REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1on3_1_B DATA FIRST_RESID 9 DATA SEQUENCE LASTMEGRVE QLAEQRQVIE AGGGERRVEK QHSQGKQTAR ERLNNLLDPH DATA SEQUENCE SFDEVGAFRK HRTTLFGMDK AVVPADGVVT GRGTILGRPV HAASQDFTVM DATA SEQUENCE GGSAGETQST KVVETMEQAL LTGTPFLFFY DSGGARIQEG IDSLSGYGKM DATA SEQUENCE FFANVKLSGV VPQIAIIAGP CAGGASYSPA LTDFIIMTKK AHMFITGPQV DATA SEQUENCE IKSVTGEDVT ADELGGAEAH MAISGNIHFV AEDDDAAELI AKKLLSFLPQ DATA SEQUENCE NNTEEASFVN PNNDVSPNTE LRDIVPIDGK KGYDVRDVIA KIVDWGDYLE DATA SEQUENCE VKAGYATNLV TAFARVNGRS VGIVANQPSV MSGCLDINAS DKAAEFVNFC DATA SEQUENCE DSFNIPLVQL VDVPGFLPGV QQEYGGIIRH GAKMLYAYSE ATVPKITVVL DATA SEQUENCE RKAYGGSYLA MCNRDLGADA VYAWPSAEIA VMGAEGAANV IFRKEIKAAD DATA SEQUENCE DPDAMRAEKI EEYQNAFNTP YVAAARGQVD DVIDPADTRR KIASALEMYA DATA SEQUENCE TKRQTRPAKK HGNFPC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.861 176.870 -0.016 0.000 1.165 9 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 9 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 10 A N 1.411 124.222 122.820 -0.014 0.000 2.504 10 A HA 0.311 4.623 4.320 -0.014 0.000 0.242 10 A C 1.328 178.906 177.584 -0.011 0.000 1.100 10 A CA 0.676 52.707 52.037 -0.010 0.000 0.786 10 A CB 0.281 19.277 19.000 -0.007 0.000 1.050 10 A HN 0.970 nan 8.150 nan 0.000 0.512 11 S N -0.502 115.193 115.700 -0.008 0.000 2.395 11 S HA 0.026 4.487 4.470 -0.014 0.000 0.225 11 S C 0.946 175.540 174.600 -0.009 0.000 1.027 11 S CA 1.067 59.262 58.200 -0.008 0.000 0.965 11 S CB -0.810 62.386 63.200 -0.006 0.000 0.812 11 S HN 1.389 nan 8.310 nan 0.000 0.482 12 T N -1.725 112.825 114.554 -0.008 0.000 2.945 12 T HA 0.609 4.951 4.350 -0.014 0.000 0.286 12 T C 0.703 175.398 174.700 -0.009 0.000 1.025 12 T CA -0.763 61.332 62.100 -0.008 0.000 1.039 12 T CB 1.406 70.271 68.868 -0.005 0.000 1.068 12 T HN -0.019 nan 8.240 nan 0.000 0.497 13 M N 0.807 120.401 119.600 -0.010 0.000 2.108 13 M HA -0.012 4.460 4.480 -0.014 0.000 0.261 13 M C 1.839 178.133 176.300 -0.009 0.000 1.066 13 M CA 1.809 57.103 55.300 -0.011 0.000 1.107 13 M CB -1.076 31.517 32.600 -0.011 0.000 1.356 13 M HN 0.818 nan 8.290 nan 0.000 0.406 14 E N -0.437 119.760 120.200 -0.005 0.000 2.077 14 E HA -0.057 4.284 4.350 -0.014 0.000 0.193 14 E C 2.007 178.606 176.600 -0.001 0.000 0.989 14 E CA 1.540 57.939 56.400 -0.002 0.000 0.800 14 E CB -0.943 28.756 29.700 -0.001 0.000 0.746 14 E HN 0.669 nan 8.360 nan 0.000 0.452 15 G N 0.456 109.254 108.800 -0.003 0.000 2.418 15 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.217 15 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.217 15 G C 1.486 176.384 174.900 -0.004 0.000 1.158 15 G CA 0.570 45.669 45.100 -0.002 0.000 0.771 15 G HN 0.128 nan 8.290 nan 0.000 0.545 16 R N -0.250 120.244 120.500 -0.009 0.000 2.115 16 R HA 0.021 4.353 4.340 -0.014 0.000 0.230 16 R C 2.556 178.848 176.300 -0.014 0.000 1.111 16 R CA 0.822 56.912 56.100 -0.016 0.000 0.976 16 R CB -0.385 29.900 30.300 -0.025 0.000 0.870 16 R HN 0.306 nan 8.270 nan 0.000 0.445 17 V N 1.319 121.228 119.914 -0.007 0.000 2.427 17 V HA -0.196 3.916 4.120 -0.014 0.000 0.248 17 V C 1.893 177.994 176.094 0.012 0.000 1.051 17 V CA 1.718 64.018 62.300 0.000 0.000 1.048 17 V CB -0.297 31.527 31.823 0.002 0.000 0.666 17 V HN 0.341 nan 8.190 nan 0.000 0.456 18 E N -0.310 119.897 120.200 0.011 0.000 2.107 18 E HA -0.265 4.077 4.350 -0.014 0.000 0.191 18 E C 2.231 178.846 176.600 0.024 0.000 0.982 18 E CA 1.148 57.559 56.400 0.018 0.000 0.809 18 E CB -0.122 29.587 29.700 0.014 0.000 0.756 18 E HN 0.642 nan 8.360 nan 0.000 0.459 19 Q N 0.888 120.698 119.800 0.017 0.000 2.084 19 Q HA -0.206 4.126 4.340 -0.014 0.000 0.202 19 Q C 2.298 178.320 176.000 0.037 0.000 0.978 19 Q CA 1.051 56.866 55.803 0.021 0.000 0.844 19 Q CB -0.045 28.695 28.738 0.004 0.000 0.898 19 Q HN 0.228 nan 8.270 nan 0.000 0.426 20 L N 0.722 121.961 121.223 0.026 0.000 2.042 20 L HA -0.108 4.224 4.340 -0.014 0.000 0.210 20 L C 2.237 179.184 176.870 0.127 0.000 1.076 20 L CA 2.322 57.191 54.840 0.048 0.000 0.749 20 L CB -0.977 41.085 42.059 0.006 0.000 0.893 20 L HN 0.262 nan 8.230 nan 0.000 0.432 21 A N -0.674 122.197 122.820 0.085 0.000 1.902 21 A HA -0.227 4.085 4.320 -0.014 0.000 0.217 21 A C 2.127 179.762 177.584 0.085 0.000 1.181 21 A CA 1.864 53.952 52.037 0.085 0.000 0.623 21 A CB -0.644 18.389 19.000 0.055 0.000 0.818 21 A HN 0.656 nan 8.150 nan 0.000 0.443 22 E N -0.510 119.734 120.200 0.074 0.000 2.072 22 E HA -0.193 4.149 4.350 -0.014 0.000 0.191 22 E C 2.236 178.888 176.600 0.087 0.000 0.985 22 E CA 1.130 57.569 56.400 0.064 0.000 0.801 22 E CB -0.202 29.528 29.700 0.049 0.000 0.750 22 E HN 0.557 nan 8.360 nan 0.000 0.452 23 Q N 0.595 120.477 119.800 0.137 0.000 2.084 23 Q HA -0.149 4.183 4.340 -0.014 0.000 0.202 23 Q C 2.131 178.245 176.000 0.191 0.000 0.978 23 Q CA 1.109 57.038 55.803 0.210 0.000 0.844 23 Q CB -0.353 28.580 28.738 0.325 0.000 0.898 23 Q HN 0.232 nan 8.270 nan 0.000 0.426 24 R N 0.689 121.319 120.500 0.217 0.000 2.092 24 R HA -0.108 4.224 4.340 -0.014 0.000 0.231 24 R C 2.159 178.428 176.300 -0.052 0.000 1.119 24 R CA 1.122 57.222 56.100 -0.000 0.000 0.970 24 R CB 0.117 30.483 30.300 0.110 0.000 0.864 24 R HN 0.333 nan 8.270 nan 0.000 0.440 25 Q N -0.317 119.491 119.800 0.013 0.000 2.124 25 Q HA -0.117 4.214 4.340 -0.014 0.000 0.202 25 Q C 2.116 178.109 176.000 -0.012 0.000 0.977 25 Q CA 1.527 57.331 55.803 0.002 0.000 0.850 25 Q CB 0.142 28.893 28.738 0.021 0.000 0.901 25 Q HN 0.223 nan 8.270 nan 0.000 0.429 26 V N 1.097 121.009 119.914 -0.003 0.000 2.343 26 V HA -0.265 3.847 4.120 -0.014 0.000 0.247 26 V C 2.133 178.203 176.094 -0.039 0.000 1.051 26 V CA 1.511 63.807 62.300 -0.007 0.000 1.036 26 V CB -0.418 31.415 31.823 0.017 0.000 0.654 26 V HN 0.355 nan 8.190 nan 0.000 0.451 27 I N -0.206 120.310 120.570 -0.091 0.000 2.226 27 I HA -0.236 3.926 4.170 -0.014 0.000 0.245 27 I C 2.474 178.528 176.117 -0.104 0.000 1.100 27 I CA 1.600 62.816 61.300 -0.140 0.000 1.374 27 I CB -0.395 37.410 38.000 -0.325 0.000 1.057 27 I HN 0.382 nan 8.210 nan 0.000 0.413 28 E N 0.800 120.945 120.200 -0.093 0.000 2.338 28 E HA -0.144 4.198 4.350 -0.014 0.000 0.197 28 E C 2.136 178.716 176.600 -0.034 0.000 1.007 28 E CA 0.878 57.246 56.400 -0.054 0.000 0.849 28 E CB -0.056 29.623 29.700 -0.034 0.000 0.774 28 E HN 0.489 nan 8.360 nan 0.000 0.506 29 A N 0.898 123.700 122.820 -0.030 0.000 2.168 29 A HA 0.135 4.447 4.320 -0.014 0.000 0.215 29 A C 1.621 179.189 177.584 -0.027 0.000 1.152 29 A CA 1.069 53.094 52.037 -0.020 0.000 0.716 29 A CB -0.661 18.331 19.000 -0.012 0.000 0.794 29 A HN 0.343 nan 8.150 nan 0.000 0.465 30 G N -0.803 107.977 108.800 -0.033 0.000 2.629 30 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.313 30 G HA3 -0.242 3.710 3.960 -0.014 0.000 0.313 30 G C 1.274 176.154 174.900 -0.033 0.000 1.217 30 G CA 0.463 45.542 45.100 -0.034 0.000 0.994 30 G HN 1.391 nan 8.290 nan 0.000 0.549 31 G N 0.839 109.615 108.800 -0.039 0.000 3.026 31 G HA2 0.562 4.514 3.960 -0.014 0.000 0.208 31 G HA3 0.562 4.514 3.960 -0.014 0.000 0.208 31 G C 1.282 176.162 174.900 -0.032 0.000 1.169 31 G CA 1.509 46.583 45.100 -0.043 0.000 0.788 31 G HN 2.534 nan 8.290 nan 0.000 0.533 32 G N -0.266 108.519 108.800 -0.025 0.000 2.662 32 G HA2 -0.105 3.846 3.960 -0.014 0.000 0.686 32 G HA3 -0.105 3.846 3.960 -0.014 0.000 0.686 32 G C 0.291 175.182 174.900 -0.015 0.000 1.271 32 G CA 0.269 45.360 45.100 -0.016 0.000 0.816 32 G HN 0.230 nan 8.290 nan 0.000 0.608 33 E N 0.109 120.306 120.200 -0.004 0.000 2.085 33 E HA -0.154 4.188 4.350 -0.014 0.000 0.194 33 E C 2.439 179.041 176.600 0.003 0.000 0.994 33 E CA 2.316 58.718 56.400 0.003 0.000 0.801 33 E CB -0.152 29.556 29.700 0.013 0.000 0.743 33 E HN 0.607 nan 8.360 nan 0.000 0.453 34 R N -0.129 120.372 120.500 0.002 0.000 2.073 34 R HA -0.071 4.261 4.340 -0.014 0.000 0.234 34 R C 2.390 178.691 176.300 0.001 0.000 1.134 34 R CA 1.595 57.699 56.100 0.006 0.000 0.952 34 R CB -0.096 30.207 30.300 0.006 0.000 0.850 34 R HN 0.116 nan 8.270 nan 0.000 0.433 35 R N -0.131 120.363 120.500 -0.009 0.000 2.096 35 R HA -0.072 4.260 4.340 -0.014 0.000 0.235 35 R C 2.268 178.550 176.300 -0.030 0.000 1.127 35 R CA 1.302 57.396 56.100 -0.010 0.000 0.968 35 R CB -0.318 29.966 30.300 -0.027 0.000 0.861 35 R HN 0.156 nan 8.270 nan 0.000 0.440 36 V N 1.395 121.271 119.914 -0.063 0.000 2.358 36 V HA -0.211 3.900 4.120 -0.014 0.000 0.246 36 V C 2.044 178.023 176.094 -0.192 0.000 1.047 36 V CA 1.724 63.926 62.300 -0.162 0.000 1.035 36 V CB -0.355 31.393 31.823 -0.124 0.000 0.658 36 V HN 0.332 nan 8.190 nan 0.000 0.452 37 E N -0.232 119.947 120.200 -0.035 0.000 2.110 37 E HA -0.258 4.084 4.350 -0.014 0.000 0.193 37 E C 2.280 178.904 176.600 0.040 0.000 0.988 37 E CA 1.285 57.714 56.400 0.048 0.000 0.804 37 E CB -0.112 29.622 29.700 0.056 0.000 0.745 37 E HN 0.497 nan 8.360 nan 0.000 0.458 38 K N 0.835 121.247 120.400 0.020 0.000 2.057 38 K HA -0.268 4.044 4.320 -0.014 0.000 0.207 38 K C 2.267 178.890 176.600 0.038 0.000 1.049 38 K CA 1.556 57.867 56.287 0.041 0.000 0.931 38 K CB 0.042 32.574 32.500 0.054 0.000 0.714 38 K HN -0.074 nan 8.250 nan 0.000 0.440 39 Q N 0.261 120.058 119.800 -0.005 0.000 2.030 39 Q HA -0.204 4.128 4.340 -0.014 0.000 0.204 39 Q C 1.652 177.651 176.000 -0.001 0.000 0.986 39 Q CA 2.198 57.984 55.803 -0.027 0.000 0.843 39 Q CB -0.267 28.403 28.738 -0.114 0.000 0.904 39 Q HN 0.589 nan 8.270 nan 0.000 0.420 40 H N -0.853 118.229 119.070 0.020 0.000 2.353 40 H HA -0.093 4.454 4.556 -0.014 0.000 0.300 40 H C 2.242 177.575 175.328 0.008 0.000 1.090 40 H CA 1.236 57.289 56.048 0.007 0.000 1.327 40 H CB -0.022 29.742 29.762 0.004 0.000 1.383 40 H HN 0.489 nan 8.280 nan 0.000 0.508 41 S N 0.752 116.533 115.700 0.136 0.000 2.442 41 S HA -0.191 4.270 4.470 -0.014 0.000 0.236 41 S C 1.688 176.323 174.600 0.058 0.000 1.007 41 S CA 1.097 59.345 58.200 0.080 0.000 0.965 41 S CB -0.093 63.144 63.200 0.062 0.000 0.773 41 S HN 0.507 nan 8.310 nan 0.000 0.504 42 Q N 0.523 120.355 119.800 0.054 0.000 2.403 42 Q HA 0.301 4.633 4.340 -0.014 0.000 0.203 42 Q C 1.128 177.147 176.000 0.031 0.000 0.932 42 Q CA 0.220 56.044 55.803 0.033 0.000 0.945 42 Q CB 0.017 28.763 28.738 0.014 0.000 1.045 42 Q HN 0.794 nan 8.270 nan 0.000 0.511 43 G N 1.668 110.497 108.800 0.049 0.000 2.149 43 G HA2 -0.269 3.683 3.960 -0.014 0.000 0.235 43 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.235 43 G C -0.340 174.585 174.900 0.041 0.000 1.018 43 G CA -0.010 45.115 45.100 0.041 0.000 0.728 43 G HN 0.203 nan 8.290 nan 0.000 0.508 44 K N -0.074 120.362 120.400 0.060 0.000 2.259 44 K HA 0.555 4.867 4.320 -0.014 0.000 0.252 44 K C 0.437 177.099 176.600 0.104 0.000 0.936 44 K CA -0.724 55.589 56.287 0.043 0.000 0.810 44 K CB 1.694 34.189 32.500 -0.009 0.000 1.143 44 K HN 0.317 nan 8.250 nan 0.000 0.427 45 Q N 0.645 120.480 119.800 0.059 0.000 2.317 45 Q HA 0.167 4.499 4.340 -0.014 0.000 0.229 45 Q C 0.294 176.287 176.000 -0.012 0.000 0.984 45 Q CA -0.445 55.404 55.803 0.077 0.000 0.911 45 Q CB 1.019 29.747 28.738 -0.018 0.000 1.217 45 Q HN 0.703 nan 8.270 nan 0.000 0.501 46 T N -2.504 112.035 114.554 -0.024 0.000 2.788 46 T HA 0.388 4.729 4.350 -0.014 0.000 0.280 46 T C 1.077 175.697 174.700 -0.133 0.000 0.984 46 T CA -0.190 61.858 62.100 -0.087 0.000 0.972 46 T CB 0.812 69.627 68.868 -0.088 0.000 1.039 46 T HN 0.636 nan 8.240 nan 0.000 0.530 47 A N 0.647 123.399 122.820 -0.115 0.000 1.908 47 A HA -0.073 4.238 4.320 -0.014 0.000 0.218 47 A C 2.567 180.008 177.584 -0.238 0.000 1.181 47 A CA 1.369 53.309 52.037 -0.162 0.000 0.627 47 A CB -0.756 18.203 19.000 -0.068 0.000 0.818 47 A HN 0.883 nan 8.150 nan 0.000 0.445 48 R N -0.624 119.776 120.500 -0.167 0.000 2.119 48 R HA -0.025 4.307 4.340 -0.014 0.000 0.222 48 R C 2.026 178.211 176.300 -0.191 0.000 1.088 48 R CA 1.218 57.211 56.100 -0.178 0.000 0.984 48 R CB -0.198 30.051 30.300 -0.084 0.000 0.884 48 R HN 0.662 nan 8.270 nan 0.000 0.447 49 E N 0.384 120.494 120.200 -0.150 0.000 2.106 49 E HA -0.143 4.199 4.350 -0.014 0.000 0.192 49 E C 2.005 178.475 176.600 -0.216 0.000 0.984 49 E CA 0.872 57.198 56.400 -0.123 0.000 0.806 49 E CB 0.080 29.754 29.700 -0.043 0.000 0.750 49 E HN 0.240 nan 8.360 nan 0.000 0.458 50 R N 0.446 120.725 120.500 -0.368 0.000 2.073 50 R HA -0.098 4.233 4.340 -0.014 0.000 0.234 50 R C 2.443 178.406 176.300 -0.561 0.000 1.134 50 R CA 1.063 56.775 56.100 -0.647 0.000 0.952 50 R CB -0.289 29.238 30.300 -1.288 0.000 0.850 50 R HN 0.155 nan 8.270 nan 0.000 0.433 51 L N 0.400 121.314 121.223 -0.516 0.000 2.056 51 L HA -0.176 4.155 4.340 -0.014 0.000 0.207 51 L C 2.171 178.878 176.870 -0.273 0.000 1.078 51 L CA 1.211 55.817 54.840 -0.389 0.000 0.749 51 L CB -0.465 41.180 42.059 -0.691 0.000 0.901 51 L HN 0.237 nan 8.230 nan 0.000 0.433 52 N N 0.114 118.671 118.700 -0.238 0.000 2.223 52 N HA -0.182 4.550 4.740 -0.014 0.000 0.185 52 N C 1.582 177.050 175.510 -0.069 0.000 1.016 52 N CA 1.218 54.199 53.050 -0.116 0.000 0.863 52 N CB 0.046 38.488 38.487 -0.075 0.000 0.983 52 N HN 0.229 nan 8.380 nan 0.000 0.429 53 N N -0.162 118.488 118.700 -0.084 0.000 2.333 53 N HA -0.053 4.679 4.740 -0.014 0.000 0.178 53 N C 1.490 176.996 175.510 -0.008 0.000 1.018 53 N CA 0.308 53.333 53.050 -0.041 0.000 0.882 53 N CB -0.244 38.216 38.487 -0.045 0.000 0.984 53 N HN 0.267 nan 8.380 nan 0.000 0.434 54 L N 1.046 122.278 121.223 0.014 0.000 2.044 54 L HA 0.118 4.450 4.340 -0.014 0.000 0.205 54 L C 0.528 177.410 176.870 0.021 0.000 1.075 54 L CA 1.114 55.992 54.840 0.063 0.000 0.747 54 L CB -0.397 41.776 42.059 0.190 0.000 0.903 54 L HN -0.033 nan 8.230 nan 0.000 0.435 55 L N 0.548 121.774 121.223 0.005 0.000 2.453 55 L HA 0.164 4.496 4.340 -0.014 0.000 0.261 55 L C -0.004 176.878 176.870 0.019 0.000 1.179 55 L CA -0.875 53.973 54.840 0.013 0.000 0.813 55 L CB -0.011 42.061 42.059 0.023 0.000 1.110 55 L HN 0.080 nan 8.230 nan 0.000 0.466 56 D N 1.604 122.019 120.400 0.025 0.000 2.472 56 D HA 0.072 4.704 4.640 -0.014 0.000 0.237 56 D C -2.183 174.147 176.300 0.050 0.000 1.141 56 D CA -0.804 53.213 54.000 0.028 0.000 0.875 56 D CB 0.241 41.057 40.800 0.025 0.000 1.192 56 D HN 0.220 nan 8.370 nan 0.000 0.450 57 P HA -0.107 nan 4.420 nan 0.000 0.257 57 P C 0.134 177.533 177.300 0.166 0.000 1.162 57 P CA 0.946 64.097 63.100 0.085 0.000 0.762 57 P CB 0.087 31.822 31.700 0.058 0.000 0.753 58 H N 1.500 120.595 119.070 0.040 0.000 3.179 58 H HA -0.215 4.333 4.556 -0.014 0.000 0.250 58 H C 1.091 176.455 175.328 0.059 0.000 1.142 58 H CA 1.476 57.554 56.048 0.051 0.000 1.165 58 H CB -1.455 28.325 29.762 0.029 0.000 1.253 58 H HN 0.375 nan 8.280 nan 0.000 0.325 59 S N -1.296 114.440 115.700 0.060 0.000 2.496 59 S HA -0.005 4.457 4.470 -0.014 0.000 0.224 59 S C 0.745 175.364 174.600 0.033 0.000 0.996 59 S CA 0.097 58.315 58.200 0.029 0.000 0.927 59 S CB -0.020 63.209 63.200 0.048 0.000 0.774 59 S HN 0.339 nan 8.310 nan 0.000 0.524 60 F N 3.996 123.878 119.950 -0.114 0.000 2.571 60 F HA 0.341 4.860 4.527 -0.013 0.000 0.384 60 F C -0.045 175.681 175.800 -0.123 0.000 1.058 60 F CA -1.111 56.827 58.000 -0.103 0.000 1.200 60 F CB 0.213 39.163 39.000 -0.084 0.000 1.077 60 F HN 0.065 nan 8.300 nan 0.000 0.558 61 D N 5.926 125.960 120.400 -0.610 0.000 2.461 61 D HA 0.111 4.743 4.640 -0.014 0.000 0.240 61 D C -0.649 175.146 176.300 -0.841 0.000 1.094 61 D CA -0.353 53.308 54.000 -0.566 0.000 0.868 61 D CB 0.436 41.068 40.800 -0.279 0.000 1.062 61 D HN 0.700 nan 8.370 nan 0.000 0.530 62 E N 2.525 122.150 120.200 -0.959 0.000 2.313 62 E HA 0.358 4.700 4.350 -0.014 0.000 0.276 62 E C -0.941 175.501 176.600 -0.264 0.000 1.031 62 E CA -0.617 55.350 56.400 -0.722 0.000 0.857 62 E CB 1.061 30.455 29.700 -0.510 0.000 1.040 62 E HN 0.153 nan 8.360 nan 0.000 0.408 63 V N 3.713 123.550 119.914 -0.127 0.000 2.495 63 V HA 0.479 4.590 4.120 -0.014 0.000 0.298 63 V C 0.774 176.876 176.094 0.013 0.000 1.031 63 V CA 0.199 62.479 62.300 -0.033 0.000 0.871 63 V CB 1.305 33.128 31.823 0.001 0.000 0.988 63 V HN 1.019 nan 8.190 nan 0.000 0.432 64 G N 3.864 112.685 108.800 0.036 0.000 2.160 64 G HA2 -0.172 3.780 3.960 -0.014 0.000 0.244 64 G HA3 -0.172 3.780 3.960 -0.014 0.000 0.244 64 G C 0.937 175.861 174.900 0.041 0.000 1.022 64 G CA 0.485 45.619 45.100 0.056 0.000 0.741 64 G HN 1.358 nan 8.290 nan 0.000 0.508 65 A N -0.606 122.218 122.820 0.006 0.000 1.940 65 A HA 0.271 4.583 4.320 -0.014 0.000 0.219 65 A C 1.744 179.199 177.584 -0.214 0.000 1.176 65 A CA 1.959 53.916 52.037 -0.134 0.000 0.631 65 A CB -0.310 18.538 19.000 -0.254 0.000 0.814 65 A HN 0.802 nan 8.150 nan 0.000 0.446 66 F N -0.770 119.185 119.950 0.009 0.000 2.732 66 F HA 0.266 4.785 4.527 -0.013 0.000 0.303 66 F C 0.991 176.794 175.800 0.006 0.000 1.110 66 F CA -0.298 57.706 58.000 0.007 0.000 1.355 66 F CB 0.044 39.043 39.000 -0.002 0.000 1.081 66 F HN 0.015 nan 8.300 nan 0.000 0.565 67 R N 2.210 122.793 120.500 0.138 0.000 2.590 67 R HA 0.233 4.565 4.340 -0.014 0.000 0.274 67 R C -0.743 175.604 176.300 0.078 0.000 1.061 67 R CA 0.383 56.537 56.100 0.091 0.000 1.081 67 R CB 0.332 30.671 30.300 0.065 0.000 0.984 67 R HN 0.086 nan 8.270 nan 0.000 0.448 68 K N 2.918 123.349 120.400 0.052 0.000 2.426 68 K HA 0.240 4.552 4.320 -0.014 0.000 0.251 68 K C -0.782 175.814 176.600 -0.006 0.000 0.941 68 K CA -1.072 55.234 56.287 0.031 0.000 0.808 68 K CB 1.409 33.881 32.500 -0.046 0.000 1.265 68 K HN 0.787 nan 8.250 nan 0.000 0.432 69 H N 1.135 120.215 119.070 0.016 0.000 2.836 69 H HA 0.129 4.677 4.556 -0.013 0.000 0.368 69 H C -0.160 175.172 175.328 0.006 0.000 1.164 69 H CA 0.265 56.318 56.048 0.009 0.000 1.425 69 H CB 0.868 30.634 29.762 0.006 0.000 1.414 69 H HN 0.600 nan 8.280 nan 0.000 0.614 70 R N 0.375 120.867 120.500 -0.013 0.000 2.476 70 R HA 0.082 4.414 4.340 -0.014 0.000 0.276 70 R C 0.160 176.468 176.300 0.013 0.000 0.941 70 R CA 0.250 56.311 56.100 -0.064 0.000 1.088 70 R CB 0.493 30.773 30.300 -0.032 0.000 1.216 70 R HN 0.787 nan 8.270 nan 0.000 0.533 71 T N -0.943 113.692 114.554 0.135 0.000 2.898 71 T HA 0.097 4.439 4.350 -0.014 0.000 0.301 71 T C 1.233 176.018 174.700 0.142 0.000 1.049 71 T CA 0.079 62.257 62.100 0.129 0.000 1.095 71 T CB 1.599 70.546 68.868 0.132 0.000 0.976 71 T HN 0.174 nan 8.240 nan 0.000 0.539 72 T N -1.181 113.402 114.554 0.048 0.000 2.993 72 T HA 0.279 4.621 4.350 -0.014 0.000 0.260 72 T C 0.599 175.272 174.700 -0.045 0.000 0.939 72 T CA -0.485 61.626 62.100 0.018 0.000 0.886 72 T CB -0.176 68.681 68.868 -0.019 0.000 1.209 72 T HN 0.500 nan 8.240 nan 0.000 0.518 73 L N 1.909 123.066 121.223 -0.111 0.000 2.439 73 L HA 0.368 4.700 4.340 -0.014 0.000 0.269 73 L C -0.037 176.727 176.870 -0.176 0.000 1.179 73 L CA -0.625 54.021 54.840 -0.323 0.000 0.828 73 L CB -0.383 41.360 42.059 -0.528 0.000 1.106 73 L HN 0.202 nan 8.230 nan 0.000 0.467 74 F N 1.837 121.790 119.950 0.006 0.000 2.969 74 F HA -0.199 4.320 4.527 -0.012 0.000 0.273 74 F C 1.295 177.093 175.800 -0.004 0.000 0.986 74 F CA 0.953 58.953 58.000 -0.000 0.000 0.926 74 F CB -2.244 36.753 39.000 -0.005 0.000 0.887 74 F HN 0.812 nan 8.300 nan 0.000 0.816 75 G N -1.884 106.981 108.800 0.109 0.000 2.217 75 G HA2 -0.370 3.582 3.960 -0.014 0.000 0.246 75 G HA3 -0.370 3.582 3.960 -0.014 0.000 0.246 75 G C 0.949 175.882 174.900 0.055 0.000 0.990 75 G CA 0.234 45.378 45.100 0.073 0.000 0.627 75 G HN 0.321 nan 8.290 nan 0.000 0.522 76 M N 1.827 121.462 119.600 0.058 0.000 2.296 76 M HA 0.028 4.499 4.480 -0.014 0.000 0.265 76 M C 2.241 178.654 176.300 0.189 0.000 1.064 76 M CA 2.018 57.358 55.300 0.067 0.000 1.109 76 M CB -1.061 31.576 32.600 0.062 0.000 1.396 76 M HN 0.571 nan 8.290 nan 0.000 0.430 77 D N 0.101 120.563 120.400 0.104 0.000 2.218 77 D HA -0.185 4.447 4.640 -0.014 0.000 0.204 77 D C 1.412 177.763 176.300 0.084 0.000 0.976 77 D CA 1.310 55.358 54.000 0.080 0.000 0.853 77 D CB -0.422 40.391 40.800 0.020 0.000 0.939 77 D HN 0.368 nan 8.370 nan 0.000 0.481 78 K N -0.382 120.066 120.400 0.081 0.000 2.360 78 K HA 0.377 4.689 4.320 -0.014 0.000 0.196 78 K C 0.626 177.274 176.600 0.080 0.000 1.049 78 K CA 0.086 56.412 56.287 0.065 0.000 1.049 78 K CB 1.006 33.530 32.500 0.040 0.000 0.881 78 K HN 0.108 nan 8.250 nan 0.000 0.542 79 A N 1.573 124.449 122.820 0.094 0.000 2.498 79 A HA 0.206 4.517 4.320 -0.014 0.000 0.239 79 A C 0.070 177.726 177.584 0.120 0.000 1.068 79 A CA -0.030 52.041 52.037 0.056 0.000 0.766 79 A CB 0.351 19.327 19.000 -0.040 0.000 1.003 79 A HN -0.001 nan 8.150 nan 0.000 0.497 80 V N 3.831 123.787 119.914 0.069 0.000 2.311 80 V HA 0.327 4.439 4.120 -0.014 0.000 0.275 80 V C -0.398 175.725 176.094 0.049 0.000 1.022 80 V CA -0.263 62.090 62.300 0.087 0.000 0.830 80 V CB 1.139 32.993 31.823 0.052 0.000 1.012 80 V HN 0.588 nan 8.190 nan 0.000 0.452 81 V N 7.163 127.127 119.914 0.082 0.000 2.289 81 V HA 0.308 4.420 4.120 -0.014 0.000 0.272 81 V C -2.426 173.699 176.094 0.052 0.000 1.026 81 V CA -2.012 60.300 62.300 0.020 0.000 0.807 81 V CB 1.239 33.015 31.823 -0.079 0.000 1.044 81 V HN 0.678 nan 8.190 nan 0.000 0.443 82 P HA 0.091 nan 4.420 nan 0.000 0.260 82 P C 0.881 178.178 177.300 -0.005 0.000 1.185 82 P CA 1.060 64.157 63.100 -0.006 0.000 0.763 82 P CB 0.586 32.269 31.700 -0.029 0.000 0.776 83 A N 4.405 127.220 122.820 -0.007 0.000 2.799 83 A HA -0.291 4.021 4.320 -0.014 0.000 0.274 83 A C 1.226 178.832 177.584 0.036 0.000 1.393 83 A CA 1.363 53.403 52.037 0.004 0.000 0.909 83 A CB -2.595 16.396 19.000 -0.014 0.000 1.012 83 A HN 0.607 nan 8.150 nan 0.000 0.653 84 D N -3.940 116.492 120.400 0.054 0.000 2.911 84 D HA -0.033 4.599 4.640 -0.014 0.000 0.227 84 D C 1.636 177.957 176.300 0.035 0.000 1.164 84 D CA 3.114 57.149 54.000 0.058 0.000 0.782 84 D CB -1.350 39.499 40.800 0.082 0.000 1.094 84 D HN 2.436 nan 8.370 nan 0.000 0.425 85 G N -2.420 106.395 108.800 0.025 0.000 2.157 85 G HA2 -0.124 3.828 3.960 -0.014 0.000 0.248 85 G HA3 -0.124 3.828 3.960 -0.014 0.000 0.248 85 G C 0.185 175.121 174.900 0.061 0.000 0.979 85 G CA 0.376 45.495 45.100 0.031 0.000 0.650 85 G HN 1.222 nan 8.290 nan 0.000 0.529 86 V N 0.087 120.034 119.914 0.056 0.000 2.808 86 V HA 0.674 4.786 4.120 -0.014 0.000 0.308 86 V C -0.468 175.652 176.094 0.043 0.000 1.099 86 V CA -0.619 61.718 62.300 0.061 0.000 0.920 86 V CB 2.310 34.173 31.823 0.067 0.000 1.014 86 V HN 0.572 nan 8.190 nan 0.000 0.425 87 V N 5.882 125.819 119.914 0.039 0.000 2.370 87 V HA 0.718 4.830 4.120 -0.014 0.000 0.279 87 V C 0.281 176.443 176.094 0.114 0.000 1.029 87 V CA -0.001 62.347 62.300 0.079 0.000 0.870 87 V CB 1.596 33.446 31.823 0.044 0.000 0.984 87 V HN 1.051 nan 8.190 nan 0.000 0.451 88 T N 1.339 116.009 114.554 0.194 0.000 2.906 88 T HA 0.971 5.313 4.350 -0.014 0.000 0.295 88 T C -0.081 174.795 174.700 0.294 0.000 1.061 88 T CA -0.098 62.126 62.100 0.207 0.000 1.000 88 T CB 2.274 71.202 68.868 0.100 0.000 1.103 88 T HN 1.323 nan 8.240 nan 0.000 0.486 89 G N 1.212 110.207 108.800 0.326 0.000 2.344 89 G HA2 0.510 4.461 3.960 -0.014 0.000 0.282 89 G HA3 0.510 4.461 3.960 -0.014 0.000 0.282 89 G C -1.782 173.234 174.900 0.193 0.000 1.281 89 G CA -0.843 44.361 45.100 0.172 0.000 0.877 89 G HN 0.994 nan 8.290 nan 0.000 0.494 90 R N -0.690 119.804 120.500 -0.011 0.000 2.892 90 R HA 0.904 5.236 4.340 -0.014 0.000 0.265 90 R C 0.113 176.424 176.300 0.017 0.000 1.025 90 R CA -0.395 55.633 56.100 -0.120 0.000 0.982 90 R CB 2.026 32.081 30.300 -0.407 0.000 1.185 90 R HN 1.653 nan 8.270 nan 0.000 0.484 91 G N -0.149 108.656 108.800 0.009 0.000 2.664 91 G HA2 0.537 4.489 3.960 -0.014 0.000 0.303 91 G HA3 0.537 4.489 3.960 -0.014 0.000 0.303 91 G C -1.336 173.570 174.900 0.010 0.000 1.243 91 G CA -0.261 44.875 45.100 0.060 0.000 0.826 91 G HN 0.827 nan 8.290 nan 0.000 0.498 92 T N -2.107 112.462 114.554 0.024 0.000 2.903 92 T HA 0.746 5.088 4.350 -0.014 0.000 0.299 92 T C -1.069 173.637 174.700 0.011 0.000 1.093 92 T CA -0.608 61.499 62.100 0.010 0.000 1.002 92 T CB 1.980 70.853 68.868 0.008 0.000 1.127 92 T HN 0.571 nan 8.240 nan 0.000 0.488 93 I N 2.647 123.217 120.570 0.000 0.000 2.468 93 I HA 0.336 4.498 4.170 -0.014 0.000 0.284 93 I C -0.527 175.579 176.117 -0.017 0.000 1.038 93 I CA -0.990 60.304 61.300 -0.011 0.000 1.083 93 I CB 1.583 39.570 38.000 -0.022 0.000 1.223 93 I HN 0.690 nan 8.210 nan 0.000 0.443 94 L N 6.826 128.038 121.223 -0.017 0.000 3.678 94 L HA -0.268 4.064 4.340 -0.014 0.000 0.425 94 L C 1.245 178.108 176.870 -0.012 0.000 1.240 94 L CA 1.387 56.215 54.840 -0.020 0.000 0.876 94 L CB -1.566 40.472 42.059 -0.036 0.000 1.766 94 L HN 1.080 nan 8.230 nan 0.000 0.917 95 G N -1.679 107.118 108.800 -0.004 0.000 2.234 95 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.260 95 G HA3 -0.346 3.606 3.960 -0.014 0.000 0.260 95 G C 0.549 175.451 174.900 0.002 0.000 0.987 95 G CA 0.351 45.451 45.100 0.001 0.000 0.625 95 G HN 0.508 nan 8.290 nan 0.000 0.532 96 R N 1.331 121.831 120.500 0.001 0.000 2.265 96 R HA 0.450 4.782 4.340 -0.014 0.000 0.314 96 R C -2.618 173.688 176.300 0.010 0.000 1.053 96 R CA -1.718 54.386 56.100 0.007 0.000 0.931 96 R CB 0.768 31.071 30.300 0.004 0.000 1.024 96 R HN 0.132 nan 8.270 nan 0.000 0.457 97 P HA -0.013 nan 4.420 nan 0.000 0.271 97 P C -0.762 176.555 177.300 0.027 0.000 1.220 97 P CA -0.153 62.951 63.100 0.006 0.000 0.768 97 P CB 0.921 32.629 31.700 0.013 0.000 0.848 98 V N 0.883 120.796 119.914 -0.002 0.000 3.159 98 V HA 0.634 4.746 4.120 -0.014 0.000 0.308 98 V C -1.129 174.961 176.094 -0.006 0.000 1.190 98 V CA -0.861 61.477 62.300 0.065 0.000 1.037 98 V CB 2.167 34.024 31.823 0.055 0.000 1.060 98 V HN 0.410 nan 8.190 nan 0.000 0.437 99 H N 0.650 119.815 119.070 0.158 0.000 2.569 99 H HA 0.967 5.515 4.556 -0.014 0.000 0.357 99 H C 0.082 175.535 175.328 0.209 0.000 1.153 99 H CA 0.549 56.729 56.048 0.220 0.000 1.193 99 H CB 1.946 31.873 29.762 0.276 0.000 1.602 99 H HN 1.296 nan 8.280 nan 0.000 0.523 100 A N 1.171 124.158 122.820 0.277 0.000 2.587 100 A HA 0.871 5.183 4.320 -0.014 0.000 0.293 100 A C -1.471 176.152 177.584 0.065 0.000 1.087 100 A CA -0.201 51.864 52.037 0.046 0.000 0.692 100 A CB 1.362 20.369 19.000 0.012 0.000 1.291 100 A HN 0.817 nan 8.150 nan 0.000 0.407 101 A N -0.102 122.626 122.820 -0.154 0.000 2.475 101 A HA 0.894 5.206 4.320 -0.014 0.000 0.301 101 A C -0.528 177.012 177.584 -0.072 0.000 1.059 101 A CA -0.139 51.740 52.037 -0.264 0.000 0.710 101 A CB 1.650 20.123 19.000 -0.878 0.000 1.288 101 A HN 1.907 nan 8.150 nan 0.000 0.408 102 S N 0.890 116.598 115.700 0.014 0.000 2.750 102 S HA 0.354 4.816 4.470 -0.014 0.000 0.276 102 S C -1.042 173.646 174.600 0.146 0.000 1.165 102 S CA -0.384 57.912 58.200 0.160 0.000 1.047 102 S CB 0.771 63.947 63.200 -0.040 0.000 1.056 102 S HN 0.705 nan 8.310 nan 0.000 0.481 103 Q N 2.328 122.291 119.800 0.270 0.000 2.304 103 Q HA 0.175 4.506 4.340 -0.014 0.000 0.260 103 Q C -0.865 175.226 176.000 0.151 0.000 0.965 103 Q CA -0.101 55.839 55.803 0.228 0.000 0.898 103 Q CB 0.730 29.637 28.738 0.282 0.000 1.196 103 Q HN 0.530 nan 8.270 nan 0.000 0.402 104 D N 2.531 123.001 120.400 0.116 0.000 2.456 104 D HA 0.034 4.666 4.640 -0.014 0.000 0.219 104 D C -0.060 176.306 176.300 0.111 0.000 1.126 104 D CA -0.335 53.715 54.000 0.083 0.000 0.890 104 D CB 0.190 41.007 40.800 0.030 0.000 1.025 104 D HN 0.463 nan 8.370 nan 0.000 0.511 105 F N 2.469 122.425 119.950 0.009 0.000 2.333 105 F HA -0.159 4.360 4.527 -0.014 0.000 0.300 105 F C 2.295 178.092 175.800 -0.004 0.000 1.083 105 F CA 1.665 59.672 58.000 0.012 0.000 1.395 105 F CB -0.058 38.949 39.000 0.012 0.000 1.056 105 F HN 0.384 nan 8.300 nan 0.000 0.529 106 T N -2.423 112.120 114.554 -0.018 0.000 3.113 106 T HA 0.054 4.395 4.350 -0.014 0.000 0.263 106 T C 0.589 175.205 174.700 -0.140 0.000 1.143 106 T CA 0.495 62.538 62.100 -0.095 0.000 1.090 106 T CB -0.835 68.010 68.868 -0.038 0.000 0.922 106 T HN -0.090 nan 8.240 nan 0.000 0.521 107 V N 2.847 122.681 119.914 -0.133 0.000 2.311 107 V HA 0.383 4.495 4.120 -0.014 0.000 0.275 107 V C 0.435 176.438 176.094 -0.152 0.000 1.022 107 V CA -0.806 61.427 62.300 -0.111 0.000 0.830 107 V CB 0.471 32.259 31.823 -0.058 0.000 1.012 107 V HN 0.554 nan 8.190 nan 0.000 0.452 108 M N 3.642 123.143 119.600 -0.165 0.000 2.169 108 M HA -0.235 4.237 4.480 -0.014 0.000 0.196 108 M C 1.288 177.450 176.300 -0.230 0.000 0.355 108 M CA 1.085 56.285 55.300 -0.166 0.000 0.396 108 M CB -1.377 31.153 32.600 -0.117 0.000 1.125 108 M HN 1.172 nan 8.290 nan 0.000 0.939 109 G N -0.711 107.820 108.800 -0.449 0.000 2.233 109 G HA2 -0.092 3.860 3.960 -0.014 0.000 0.270 109 G HA3 -0.092 3.860 3.960 -0.014 0.000 0.270 109 G C 0.974 175.637 174.900 -0.395 0.000 1.011 109 G CA 0.939 45.572 45.100 -0.778 0.000 0.762 109 G HN 1.925 nan 8.290 nan 0.000 0.511 110 G N -1.345 107.336 108.800 -0.199 0.000 2.168 110 G HA2 0.019 3.970 3.960 -0.014 0.000 0.257 110 G HA3 0.019 3.970 3.960 -0.014 0.000 0.257 110 G C 0.868 175.824 174.900 0.094 0.000 0.997 110 G CA 1.377 46.511 45.100 0.058 0.000 0.708 110 G HN 2.444 nan 8.290 nan 0.000 0.520 111 S N -0.525 115.190 115.700 0.024 0.000 2.558 111 S HA 0.486 4.948 4.470 -0.014 0.000 0.291 111 S C 0.768 175.395 174.600 0.046 0.000 1.306 111 S CA 0.392 58.617 58.200 0.042 0.000 1.056 111 S CB 1.730 64.924 63.200 -0.011 0.000 0.836 111 S HN 1.913 nan 8.310 nan 0.000 0.504 112 A N 3.836 126.685 122.820 0.049 0.000 2.666 112 A HA 0.563 4.874 4.320 -0.014 0.000 0.301 112 A C 0.993 178.528 177.584 -0.082 0.000 1.470 112 A CA -0.227 51.821 52.037 0.018 0.000 1.159 112 A CB -1.061 17.953 19.000 0.023 0.000 1.116 112 A HN 1.222 nan 8.150 nan 0.000 0.548 113 G N 0.615 109.399 108.800 -0.027 0.000 2.606 113 G HA2 0.276 4.228 3.960 -0.014 0.000 0.252 113 G HA3 0.276 4.228 3.960 -0.014 0.000 0.252 113 G C 0.752 175.636 174.900 -0.027 0.000 1.206 113 G CA 0.196 45.275 45.100 -0.035 0.000 0.861 113 G HN 0.814 nan 8.290 nan 0.000 0.561 114 E N -0.038 120.150 120.200 -0.021 0.000 2.085 114 E HA -0.169 4.172 4.350 -0.014 0.000 0.194 114 E C 2.188 178.799 176.600 0.018 0.000 0.994 114 E CA 1.756 58.149 56.400 -0.012 0.000 0.801 114 E CB -0.135 29.565 29.700 -0.001 0.000 0.743 114 E HN 0.477 nan 8.360 nan 0.000 0.453 115 T N 0.819 115.398 114.554 0.041 0.000 2.821 115 T HA -0.182 4.160 4.350 -0.014 0.000 0.267 115 T C 1.795 176.525 174.700 0.050 0.000 1.046 115 T CA 1.360 63.490 62.100 0.050 0.000 1.139 115 T CB -0.176 68.736 68.868 0.073 0.000 0.871 115 T HN 0.318 nan 8.240 nan 0.000 0.454 116 Q N 0.828 120.660 119.800 0.054 0.000 2.061 116 Q HA -0.126 4.206 4.340 -0.014 0.000 0.204 116 Q C 2.324 178.370 176.000 0.077 0.000 0.984 116 Q CA 1.704 57.546 55.803 0.066 0.000 0.846 116 Q CB -0.208 28.576 28.738 0.077 0.000 0.902 116 Q HN 0.368 nan 8.270 nan 0.000 0.421 117 S N -0.077 115.672 115.700 0.082 0.000 2.383 117 S HA -0.107 4.355 4.470 -0.014 0.000 0.227 117 S C 1.894 176.535 174.600 0.068 0.000 1.026 117 S CA 1.477 59.743 58.200 0.110 0.000 0.981 117 S CB -0.300 62.961 63.200 0.100 0.000 0.818 117 S HN 0.498 nan 8.310 nan 0.000 0.472 118 T N 2.159 116.739 114.554 0.042 0.000 2.746 118 T HA -0.050 4.292 4.350 -0.014 0.000 0.267 118 T C 1.772 176.483 174.700 0.018 0.000 1.039 118 T CA 1.075 63.190 62.100 0.025 0.000 1.142 118 T CB -0.145 68.735 68.868 0.020 0.000 0.866 118 T HN 0.397 nan 8.240 nan 0.000 0.444 119 K N 0.509 120.924 120.400 0.024 0.000 2.057 119 K HA -0.053 4.259 4.320 -0.014 0.000 0.207 119 K C 2.311 178.908 176.600 -0.005 0.000 1.049 119 K CA 0.991 57.288 56.287 0.017 0.000 0.931 119 K CB -0.438 32.079 32.500 0.027 0.000 0.714 119 K HN 0.146 nan 8.250 nan 0.000 0.440 120 V N 1.058 120.965 119.914 -0.012 0.000 2.295 120 V HA -0.235 3.877 4.120 -0.014 0.000 0.246 120 V C 2.293 178.330 176.094 -0.094 0.000 1.049 120 V CA 1.565 63.828 62.300 -0.062 0.000 1.024 120 V CB -0.339 31.473 31.823 -0.018 0.000 0.648 120 V HN 0.093 nan 8.190 nan 0.000 0.447 121 V N -0.168 119.722 119.914 -0.040 0.000 2.295 121 V HA -0.291 3.821 4.120 -0.014 0.000 0.246 121 V C 2.406 178.446 176.094 -0.089 0.000 1.049 121 V CA 2.193 64.458 62.300 -0.058 0.000 1.024 121 V CB -0.711 31.115 31.823 0.004 0.000 0.648 121 V HN 0.614 nan 8.190 nan 0.000 0.447 122 E N -0.153 120.015 120.200 -0.054 0.000 2.085 122 E HA -0.205 4.137 4.350 -0.014 0.000 0.194 122 E C 2.289 178.841 176.600 -0.080 0.000 0.994 122 E CA 1.876 58.247 56.400 -0.049 0.000 0.801 122 E CB -0.308 29.383 29.700 -0.015 0.000 0.743 122 E HN 0.590 nan 8.360 nan 0.000 0.453 123 T N 0.906 115.411 114.554 -0.080 0.000 2.746 123 T HA -0.153 4.188 4.350 -0.014 0.000 0.267 123 T C 1.880 176.417 174.700 -0.272 0.000 1.039 123 T CA 1.222 63.285 62.100 -0.061 0.000 1.142 123 T CB -0.132 68.773 68.868 0.062 0.000 0.866 123 T HN 0.133 nan 8.240 nan 0.000 0.444 124 M N 0.795 120.114 119.600 -0.468 0.000 2.117 124 M HA -0.082 4.390 4.480 -0.014 0.000 0.262 124 M C 2.419 178.514 176.300 -0.343 0.000 1.065 124 M CA 1.337 56.253 55.300 -0.639 0.000 1.114 124 M CB -0.319 31.898 32.600 -0.638 0.000 1.361 124 M HN 0.092 nan 8.290 nan 0.000 0.408 125 E N 0.213 120.280 120.200 -0.221 0.000 2.153 125 E HA -0.172 4.170 4.350 -0.014 0.000 0.194 125 E C 2.120 178.619 176.600 -0.169 0.000 0.988 125 E CA 1.009 57.325 56.400 -0.140 0.000 0.811 125 E CB -0.240 29.414 29.700 -0.075 0.000 0.746 125 E HN 0.535 nan 8.360 nan 0.000 0.466 126 Q N 0.182 119.838 119.800 -0.240 0.000 2.119 126 Q HA -0.008 4.324 4.340 -0.014 0.000 0.201 126 Q C 2.134 177.821 176.000 -0.522 0.000 0.972 126 Q CA 1.268 56.893 55.803 -0.297 0.000 0.847 126 Q CB -0.572 28.026 28.738 -0.234 0.000 0.903 126 Q HN 0.254 nan 8.270 nan 0.000 0.433 127 A N 0.739 123.120 122.820 -0.731 0.000 1.933 127 A HA -0.144 4.168 4.320 -0.014 0.000 0.218 127 A C 2.128 179.627 177.584 -0.142 0.000 1.175 127 A CA 1.317 53.073 52.037 -0.468 0.000 0.628 127 A CB -0.587 18.299 19.000 -0.191 0.000 0.814 127 A HN 0.327 nan 8.150 nan 0.000 0.444 128 L N -0.848 120.296 121.223 -0.131 0.000 2.027 128 L HA -0.057 4.275 4.340 -0.014 0.000 0.206 128 L C 2.239 179.091 176.870 -0.029 0.000 1.074 128 L CA 1.953 56.765 54.840 -0.048 0.000 0.745 128 L CB -0.578 41.451 42.059 -0.050 0.000 0.898 128 L HN 0.331 nan 8.230 nan 0.000 0.433 129 L N -0.494 120.698 121.223 -0.051 0.000 2.079 129 L HA -0.176 4.156 4.340 -0.014 0.000 0.210 129 L C 2.313 179.186 176.870 0.005 0.000 1.081 129 L CA 2.471 57.298 54.840 -0.021 0.000 0.752 129 L CB -0.873 41.170 42.059 -0.027 0.000 0.896 129 L HN 0.629 nan 8.230 nan 0.000 0.433 130 T N -3.921 110.641 114.554 0.012 0.000 3.086 130 T HA 0.317 4.658 4.350 -0.014 0.000 0.250 130 T C 1.253 175.999 174.700 0.076 0.000 1.074 130 T CA 0.195 62.333 62.100 0.064 0.000 0.988 130 T CB -0.350 68.601 68.868 0.137 0.000 0.988 130 T HN 0.620 nan 8.240 nan 0.000 0.530 131 G N 2.168 111.005 108.800 0.061 0.000 2.314 131 G HA2 -0.168 3.784 3.960 -0.014 0.000 0.292 131 G HA3 -0.168 3.784 3.960 -0.014 0.000 0.292 131 G C 0.067 175.035 174.900 0.114 0.000 1.059 131 G CA 0.371 45.521 45.100 0.083 0.000 0.982 131 G HN 1.217 nan 8.290 nan 0.000 0.505 132 T N -2.660 111.980 114.554 0.143 0.000 2.924 132 T HA 0.796 5.138 4.350 -0.014 0.000 0.291 132 T C -2.756 172.061 174.700 0.195 0.000 1.045 132 T CA -2.103 60.105 62.100 0.180 0.000 1.015 132 T CB 3.414 72.444 68.868 0.270 0.000 1.103 132 T HN -0.006 nan 8.240 nan 0.000 0.496 133 P HA 0.352 nan 4.420 nan 0.000 0.270 133 P C -1.375 176.085 177.300 0.267 0.000 1.223 133 P CA -0.381 62.813 63.100 0.157 0.000 0.785 133 P CB 0.218 31.960 31.700 0.070 0.000 0.923 134 F N 2.209 122.214 119.950 0.092 0.000 2.536 134 F HA 0.548 5.067 4.527 -0.014 0.000 0.322 134 F C -1.684 174.171 175.800 0.093 0.000 1.144 134 F CA -0.834 57.229 58.000 0.106 0.000 0.924 134 F CB 0.859 39.918 39.000 0.099 0.000 1.181 134 F HN -0.008 nan 8.300 nan 0.000 0.438 135 L N 7.062 127.892 121.223 -0.656 0.000 2.362 135 L HA 0.537 4.869 4.340 -0.014 0.000 0.271 135 L C -1.299 175.118 176.870 -0.755 0.000 1.002 135 L CA -0.577 53.925 54.840 -0.564 0.000 0.818 135 L CB 2.034 43.897 42.059 -0.328 0.000 1.298 135 L HN 0.670 nan 8.230 nan 0.000 0.420 136 F N 2.280 121.808 119.950 -0.703 0.000 2.557 136 F HA 0.536 5.056 4.527 -0.012 0.000 0.316 136 F C -1.217 174.325 175.800 -0.431 0.000 1.141 136 F CA -0.778 56.878 58.000 -0.574 0.000 0.922 136 F CB 1.322 39.986 39.000 -0.561 0.000 1.194 136 F HN 0.236 nan 8.300 nan 0.000 0.443 137 F N 5.683 125.777 119.950 0.240 0.000 2.411 137 F HA 0.339 4.858 4.527 -0.015 0.000 0.355 137 F C -0.764 175.004 175.800 -0.055 0.000 1.117 137 F CA -0.456 57.589 58.000 0.076 0.000 1.139 137 F CB 0.663 39.692 39.000 0.049 0.000 1.120 137 F HN 0.295 nan 8.300 nan 0.000 0.493 138 Y N 1.915 122.207 120.300 -0.014 0.000 2.342 138 Y HA 0.421 4.963 4.550 -0.013 0.000 0.334 138 Y C -0.120 175.781 175.900 0.000 0.000 1.067 138 Y CA -0.654 57.359 58.100 -0.144 0.000 1.128 138 Y CB 1.329 39.592 38.460 -0.327 0.000 1.200 138 Y HN 0.409 nan 8.280 nan 0.000 0.464 139 D N 1.912 122.427 120.400 0.192 0.000 2.474 139 D HA 0.203 4.834 4.640 -0.014 0.000 0.234 139 D C -1.420 175.047 176.300 0.278 0.000 1.323 139 D CA -0.053 54.037 54.000 0.150 0.000 0.915 139 D CB 0.788 41.671 40.800 0.139 0.000 1.487 139 D HN 0.427 nan 8.370 nan 0.000 0.524 140 S N 0.591 116.446 115.700 0.259 0.000 2.547 140 S HA 0.639 5.101 4.470 -0.014 0.000 0.270 140 S C 0.649 175.417 174.600 0.279 0.000 1.150 140 S CA -0.111 58.283 58.200 0.323 0.000 0.850 140 S CB 1.290 64.655 63.200 0.274 0.000 1.118 140 S HN 0.211 nan 8.310 nan 0.000 0.461 141 G N 0.835 109.801 108.800 0.277 0.000 3.141 141 G HA2 0.524 4.476 3.960 -0.014 0.000 0.218 141 G HA3 0.524 4.476 3.960 -0.014 0.000 0.218 141 G C 0.960 175.970 174.900 0.183 0.000 1.170 141 G CA 0.364 45.597 45.100 0.222 0.000 0.769 141 G HN 1.687 nan 8.290 nan 0.000 0.546 142 G N -0.988 107.942 108.800 0.216 0.000 2.466 142 G HA2 0.401 4.353 3.960 -0.014 0.000 0.316 142 G HA3 0.401 4.353 3.960 -0.014 0.000 0.316 142 G C 0.142 175.154 174.900 0.187 0.000 1.270 142 G CA -0.354 44.911 45.100 0.276 0.000 0.982 142 G HN 1.299 nan 8.290 nan 0.000 0.506 143 A N -0.068 122.808 122.820 0.093 0.000 2.540 143 A HA 0.529 4.841 4.320 -0.014 0.000 0.239 143 A C 1.079 178.610 177.584 -0.088 0.000 1.061 143 A CA 1.110 53.002 52.037 -0.242 0.000 0.758 143 A CB 0.064 18.873 19.000 -0.318 0.000 0.991 143 A HN 1.184 nan 8.150 nan 0.000 0.502 144 R N 2.837 123.273 120.500 -0.107 0.000 2.402 144 R HA 0.133 4.464 4.340 -0.014 0.000 0.331 144 R C 0.672 176.949 176.300 -0.037 0.000 1.040 144 R CA -0.046 56.021 56.100 -0.055 0.000 0.980 144 R CB -0.308 29.955 30.300 -0.061 0.000 0.967 144 R HN 0.787 nan 8.270 nan 0.000 0.440 145 I N 3.438 123.996 120.570 -0.020 0.000 2.194 145 I HA -0.365 3.796 4.170 -0.014 0.000 0.246 145 I C 1.784 177.900 176.117 -0.003 0.000 1.093 145 I CA 1.393 62.683 61.300 -0.016 0.000 1.355 145 I CB -0.117 37.869 38.000 -0.024 0.000 1.046 145 I HN 0.659 nan 8.210 nan 0.000 0.413 146 Q N 0.701 120.508 119.800 0.012 0.000 2.297 146 Q HA -0.200 4.132 4.340 -0.014 0.000 0.208 146 Q C 1.462 177.558 176.000 0.161 0.000 0.981 146 Q CA 1.253 57.114 55.803 0.098 0.000 0.876 146 Q CB -0.184 28.609 28.738 0.093 0.000 0.921 146 Q HN 0.563 nan 8.270 nan 0.000 0.446 147 E N -0.789 119.454 120.200 0.071 0.000 2.463 147 E HA 0.187 4.528 4.350 -0.014 0.000 0.193 147 E C 1.051 177.683 176.600 0.053 0.000 1.041 147 E CA 0.099 56.536 56.400 0.062 0.000 0.879 147 E CB 0.286 29.995 29.700 0.014 0.000 0.997 147 E HN 0.355 nan 8.360 nan 0.000 0.478 148 G N 3.022 111.857 108.800 0.058 0.000 2.684 148 G HA2 -0.423 3.529 3.960 -0.014 0.000 0.342 148 G HA3 -0.423 3.529 3.960 -0.014 0.000 0.342 148 G C 1.126 176.040 174.900 0.023 0.000 1.316 148 G CA 0.924 46.053 45.100 0.048 0.000 0.994 148 G HN 0.459 nan 8.290 nan 0.000 0.541 149 I N -1.341 119.248 120.570 0.032 0.000 2.756 149 I HA 0.030 4.192 4.170 -0.014 0.000 0.262 149 I C 1.685 177.805 176.117 0.005 0.000 1.225 149 I CA 2.306 63.619 61.300 0.021 0.000 1.472 149 I CB -0.383 37.633 38.000 0.028 0.000 1.094 149 I HN 0.253 nan 8.210 nan 0.000 0.454 150 D N 1.890 122.292 120.400 0.003 0.000 2.123 150 D HA -0.133 4.499 4.640 -0.014 0.000 0.200 150 D C 2.577 178.854 176.300 -0.038 0.000 0.976 150 D CA 1.943 55.938 54.000 -0.008 0.000 0.831 150 D CB -0.037 40.765 40.800 0.004 0.000 0.974 150 D HN 0.595 nan 8.370 nan 0.000 0.469 151 S N 0.484 116.146 115.700 -0.063 0.000 2.436 151 S HA -0.072 4.389 4.470 -0.014 0.000 0.228 151 S C 2.021 176.493 174.600 -0.213 0.000 1.014 151 S CA 0.147 58.258 58.200 -0.149 0.000 0.950 151 S CB -0.375 62.724 63.200 -0.168 0.000 0.784 151 S HN 0.140 nan 8.310 nan 0.000 0.504 152 L N 2.254 123.413 121.223 -0.107 0.000 2.017 152 L HA 0.026 4.358 4.340 -0.014 0.000 0.208 152 L C 2.615 179.480 176.870 -0.010 0.000 1.073 152 L CA 2.169 56.984 54.840 -0.042 0.000 0.745 152 L CB -1.235 40.838 42.059 0.024 0.000 0.894 152 L HN 0.414 nan 8.230 nan 0.000 0.432 153 S N -0.558 115.133 115.700 -0.015 0.000 2.382 153 S HA -0.115 4.347 4.470 -0.014 0.000 0.228 153 S C 2.071 176.661 174.600 -0.017 0.000 1.027 153 S CA 1.134 59.331 58.200 -0.005 0.000 0.991 153 S CB -0.914 62.281 63.200 -0.008 0.000 0.823 153 S HN 0.682 nan 8.310 nan 0.000 0.469 154 G N -0.447 108.328 108.800 -0.042 0.000 2.440 154 G HA2 -0.194 3.758 3.960 -0.014 0.000 0.218 154 G HA3 -0.194 3.758 3.960 -0.014 0.000 0.218 154 G C 1.302 176.217 174.900 0.026 0.000 1.154 154 G CA 0.893 45.979 45.100 -0.024 0.000 0.767 154 G HN 0.665 nan 8.290 nan 0.000 0.552 155 Y N 0.836 121.024 120.300 -0.186 0.000 2.293 155 Y HA -0.095 4.447 4.550 -0.014 0.000 0.291 155 Y C 3.116 178.581 175.900 -0.726 0.000 1.137 155 Y CA 0.105 57.908 58.100 -0.496 0.000 1.202 155 Y CB -0.019 38.191 38.460 -0.416 0.000 0.990 155 Y HN 0.317 nan 8.280 nan 0.000 0.537 156 G N 0.378 109.100 108.800 -0.129 0.000 2.418 156 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.217 156 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.217 156 G C 1.548 176.466 174.900 0.029 0.000 1.158 156 G CA 0.749 45.841 45.100 -0.012 0.000 0.771 156 G HN 0.297 nan 8.290 nan 0.000 0.545 157 K N -0.525 119.880 120.400 0.008 0.000 2.097 157 K HA 0.070 4.381 4.320 -0.014 0.000 0.205 157 K C 2.453 179.121 176.600 0.113 0.000 1.050 157 K CA 1.085 57.407 56.287 0.057 0.000 0.938 157 K CB -0.221 32.293 32.500 0.023 0.000 0.718 157 K HN 0.326 nan 8.250 nan 0.000 0.442 158 M N 0.227 119.848 119.600 0.036 0.000 2.132 158 M HA -0.141 4.331 4.480 -0.014 0.000 0.263 158 M C 1.412 177.846 176.300 0.225 0.000 1.065 158 M CA 1.623 56.982 55.300 0.099 0.000 1.122 158 M CB 0.023 32.680 32.600 0.095 0.000 1.365 158 M HN -0.018 nan 8.290 nan 0.000 0.411 159 F N -0.173 119.890 119.950 0.190 0.000 2.134 159 F HA -0.169 4.350 4.527 -0.014 0.000 0.299 159 F C 2.194 178.081 175.800 0.145 0.000 1.097 159 F CA 1.056 59.142 58.000 0.144 0.000 1.264 159 F CB -1.631 37.439 39.000 0.117 0.000 1.001 159 F HN 0.181 nan 8.300 nan 0.000 0.479 160 F N 0.759 120.842 119.950 0.222 0.000 2.171 160 F HA -0.094 4.425 4.527 -0.014 0.000 0.300 160 F C 2.278 178.132 175.800 0.089 0.000 1.090 160 F CA 1.219 59.294 58.000 0.124 0.000 1.293 160 F CB -0.395 38.655 39.000 0.084 0.000 1.013 160 F HN -0.072 nan 8.300 nan 0.000 0.486 161 A N 0.267 123.234 122.820 0.244 0.000 1.898 161 A HA -0.197 4.115 4.320 -0.014 0.000 0.216 161 A C 1.942 179.546 177.584 0.032 0.000 1.181 161 A CA 1.920 54.022 52.037 0.108 0.000 0.620 161 A CB -1.111 17.944 19.000 0.093 0.000 0.819 161 A HN 0.555 nan 8.150 nan 0.000 0.442 162 N N -0.261 118.505 118.700 0.110 0.000 2.149 162 N HA -0.126 4.606 4.740 -0.014 0.000 0.188 162 N C 1.456 176.984 175.510 0.030 0.000 1.019 162 N CA 1.497 54.618 53.050 0.117 0.000 0.857 162 N CB -0.190 38.417 38.487 0.200 0.000 0.997 162 N HN 0.268 nan 8.380 nan 0.000 0.426 163 V N 1.037 120.923 119.914 -0.047 0.000 2.453 163 V HA -0.180 3.932 4.120 -0.014 0.000 0.247 163 V C 2.215 178.200 176.094 -0.183 0.000 1.048 163 V CA 1.316 63.537 62.300 -0.132 0.000 1.049 163 V CB -0.421 31.280 31.823 -0.203 0.000 0.672 163 V HN 0.296 nan 8.190 nan 0.000 0.457 164 K N -0.097 120.150 120.400 -0.255 0.000 2.063 164 K HA -0.198 4.113 4.320 -0.014 0.000 0.208 164 K C 1.982 178.530 176.600 -0.088 0.000 1.048 164 K CA 1.597 57.757 56.287 -0.211 0.000 0.928 164 K CB -0.155 32.234 32.500 -0.184 0.000 0.713 164 K HN 0.292 nan 8.250 nan 0.000 0.442 165 L N 1.060 122.258 121.223 -0.041 0.000 2.291 165 L HA 0.029 4.361 4.340 -0.014 0.000 0.214 165 L C 1.026 177.938 176.870 0.069 0.000 1.120 165 L CA 0.760 55.613 54.840 0.022 0.000 0.799 165 L CB -0.440 41.645 42.059 0.044 0.000 0.925 165 L HN 0.007 nan 8.230 nan 0.000 0.446 166 S N 0.006 115.727 115.700 0.036 0.000 2.596 166 S HA 0.279 4.741 4.470 -0.014 0.000 0.298 166 S C 1.390 175.997 174.600 0.011 0.000 1.255 166 S CA 0.620 58.852 58.200 0.054 0.000 1.083 166 S CB -0.250 62.945 63.200 -0.009 0.000 0.837 166 S HN 0.707 nan 8.310 nan 0.000 0.499 167 G N 2.880 111.714 108.800 0.057 0.000 2.184 167 G HA2 -0.241 3.711 3.960 -0.014 0.000 0.264 167 G HA3 -0.241 3.711 3.960 -0.014 0.000 0.264 167 G C 0.561 175.265 174.900 -0.327 0.000 0.975 167 G CA 0.393 45.337 45.100 -0.260 0.000 0.642 167 G HN 0.799 nan 8.290 nan 0.000 0.536 168 V N -0.580 119.348 119.914 0.024 0.000 2.743 168 V HA 0.424 4.536 4.120 -0.014 0.000 0.237 168 V C 1.296 177.587 176.094 0.328 0.000 1.113 168 V CA 1.401 63.741 62.300 0.066 0.000 1.141 168 V CB 0.723 32.572 31.823 0.043 0.000 0.873 168 V HN 1.109 nan 8.190 nan 0.000 0.486 169 V N -2.345 117.806 119.914 0.394 0.000 2.789 169 V HA 0.685 4.797 4.120 -0.014 0.000 0.311 169 V C -3.137 173.128 176.094 0.286 0.000 1.073 169 V CA -2.874 59.634 62.300 0.346 0.000 0.921 169 V CB 1.550 33.492 31.823 0.198 0.000 1.009 169 V HN 0.136 nan 8.190 nan 0.000 0.426 170 P HA 0.311 nan 4.420 nan 0.000 0.268 170 P C -1.002 176.382 177.300 0.140 0.000 1.204 170 P CA 0.224 63.257 63.100 -0.112 0.000 0.768 170 P CB 0.247 31.795 31.700 -0.253 0.000 0.842 171 Q N 2.260 122.188 119.800 0.214 0.000 2.325 171 Q HA 0.578 4.910 4.340 -0.014 0.000 0.270 171 Q C -0.679 175.429 176.000 0.179 0.000 1.020 171 Q CA -0.440 55.514 55.803 0.252 0.000 0.785 171 Q CB 1.894 30.827 28.738 0.324 0.000 1.259 171 Q HN 0.411 nan 8.270 nan 0.000 0.452 172 I N 1.681 122.306 120.570 0.092 0.000 2.436 172 I HA 0.630 4.791 4.170 -0.014 0.000 0.289 172 I C -0.571 175.548 176.117 0.003 0.000 1.010 172 I CA -0.838 60.490 61.300 0.047 0.000 1.098 172 I CB 1.857 39.833 38.000 -0.040 0.000 1.266 172 I HN 0.573 nan 8.210 nan 0.000 0.434 173 A N 7.728 130.581 122.820 0.056 0.000 2.318 173 A HA 0.854 5.166 4.320 -0.014 0.000 0.324 173 A C -0.679 176.903 177.584 -0.003 0.000 1.170 173 A CA -0.445 51.655 52.037 0.104 0.000 0.810 173 A CB 0.702 19.745 19.000 0.072 0.000 1.198 173 A HN 0.684 nan 8.150 nan 0.000 0.484 174 I N 3.968 124.519 120.570 -0.032 0.000 2.411 174 I HA 0.255 4.417 4.170 -0.014 0.000 0.284 174 I C -0.809 175.346 176.117 0.064 0.000 1.012 174 I CA -0.508 60.745 61.300 -0.078 0.000 1.119 174 I CB 1.512 39.316 38.000 -0.327 0.000 1.261 174 I HN 0.409 nan 8.210 nan 0.000 0.448 175 I N 5.658 126.233 120.570 0.009 0.000 2.301 175 I HA 0.290 4.452 4.170 -0.014 0.000 0.292 175 I C 1.000 177.127 176.117 0.016 0.000 1.046 175 I CA 0.091 61.385 61.300 -0.010 0.000 1.282 175 I CB 0.923 38.838 38.000 -0.142 0.000 1.409 175 I HN 0.672 nan 8.210 nan 0.000 0.484 176 A N 4.567 127.427 122.820 0.066 0.000 2.606 176 A HA 0.732 5.044 4.320 -0.014 0.000 0.290 176 A C 0.730 178.301 177.584 -0.022 0.000 1.174 176 A CA 0.252 52.319 52.037 0.050 0.000 0.958 176 A CB 0.237 19.324 19.000 0.145 0.000 1.194 176 A HN 0.834 nan 8.150 nan 0.000 0.526 177 G N -0.648 108.114 108.800 -0.064 0.000 2.510 177 G HA2 0.508 4.460 3.960 -0.014 0.000 0.277 177 G HA3 0.508 4.460 3.960 -0.014 0.000 0.277 177 G C -3.547 171.275 174.900 -0.130 0.000 1.223 177 G CA -0.619 44.392 45.100 -0.147 0.000 0.887 177 G HN -0.042 nan 8.290 nan 0.000 0.485 178 P HA 0.455 nan 4.420 nan 0.000 0.274 178 P C -0.594 176.647 177.300 -0.098 0.000 1.237 178 P CA -0.195 62.842 63.100 -0.106 0.000 0.793 178 P CB 1.493 33.161 31.700 -0.053 0.000 0.977 179 C N 2.504 121.681 119.300 -0.206 0.000 3.432 179 C HA 0.654 5.106 4.460 -0.014 0.000 0.242 179 C C -0.274 174.525 174.990 -0.318 0.000 1.152 179 C CA -0.230 58.671 59.018 -0.195 0.000 1.242 179 C CB -1.452 26.130 27.740 -0.263 0.000 1.802 179 C HN 0.628 nan 8.230 nan 0.000 0.577 180 A N 3.098 125.812 122.820 -0.177 0.000 2.302 180 A HA 0.761 5.073 4.320 -0.014 0.000 0.295 180 A C 0.974 178.603 177.584 0.075 0.000 1.235 180 A CA 1.108 53.087 52.037 -0.096 0.000 0.876 180 A CB -0.252 18.826 19.000 0.130 0.000 1.133 180 A HN 2.472 nan 8.150 nan 0.000 0.533 181 G N 1.978 110.838 108.800 0.100 0.000 2.512 181 G HA2 0.157 4.108 3.960 -0.014 0.000 0.210 181 G HA3 0.157 4.108 3.960 -0.014 0.000 0.210 181 G C 1.013 175.904 174.900 -0.016 0.000 1.295 181 G CA 0.076 45.245 45.100 0.115 0.000 0.934 181 G HN 1.675 nan 8.290 nan 0.000 0.554 182 G N 0.234 109.087 108.800 0.088 0.000 2.498 182 G HA2 0.282 4.234 3.960 -0.014 0.000 0.219 182 G HA3 0.282 4.234 3.960 -0.014 0.000 0.219 182 G C 2.057 176.984 174.900 0.045 0.000 1.119 182 G CA 2.611 47.767 45.100 0.094 0.000 0.766 182 G HN 1.998 nan 8.290 nan 0.000 0.552 183 A N 1.056 123.861 122.820 -0.025 0.000 1.986 183 A HA -0.079 4.232 4.320 -0.014 0.000 0.220 183 A C 2.634 180.100 177.584 -0.197 0.000 1.171 183 A CA 2.179 54.071 52.037 -0.243 0.000 0.640 183 A CB -0.599 18.402 19.000 0.001 0.000 0.811 183 A HN 0.320 nan 8.150 nan 0.000 0.451 184 S N -1.386 114.137 115.700 -0.296 0.000 2.440 184 S HA -0.181 4.281 4.470 -0.014 0.000 0.238 184 S C 1.500 175.845 174.600 -0.424 0.000 1.010 184 S CA 1.351 59.295 58.200 -0.427 0.000 0.972 184 S CB -0.622 62.296 63.200 -0.470 0.000 0.774 184 S HN 0.760 nan 8.310 nan 0.000 0.501 185 Y N 0.932 121.058 120.300 -0.290 0.000 2.439 185 Y HA -0.068 4.475 4.550 -0.012 0.000 0.292 185 Y C 2.856 178.530 175.900 -0.376 0.000 1.130 185 Y CA 0.659 58.480 58.100 -0.465 0.000 1.254 185 Y CB -0.186 37.743 38.460 -0.886 0.000 1.000 185 Y HN 0.288 nan 8.280 nan 0.000 0.554 186 S N 0.393 116.106 115.700 0.023 0.000 2.345 186 S HA -0.100 4.362 4.470 -0.014 0.000 0.220 186 S C -0.594 174.005 174.600 -0.001 0.000 1.031 186 S CA 1.273 59.596 58.200 0.205 0.000 0.996 186 S CB -1.069 62.374 63.200 0.404 0.000 0.882 186 S HN 0.155 nan 8.310 nan 0.000 0.445 187 P HA -0.031 nan 4.420 nan 0.000 0.216 187 P C 1.445 178.652 177.300 -0.156 0.000 1.153 187 P CA 1.681 64.568 63.100 -0.354 0.000 0.858 187 P CB -0.245 31.074 31.700 -0.635 0.000 0.789 188 A N -0.954 121.776 122.820 -0.150 0.000 1.972 188 A HA -0.146 4.166 4.320 -0.014 0.000 0.219 188 A C 2.041 179.600 177.584 -0.041 0.000 1.169 188 A CA 1.378 53.367 52.037 -0.081 0.000 0.635 188 A CB -1.554 17.419 19.000 -0.045 0.000 0.810 188 A HN 0.166 nan 8.150 nan 0.000 0.446 189 L N 0.182 121.391 121.223 -0.024 0.000 2.554 189 L HA 0.027 4.359 4.340 -0.014 0.000 0.226 189 L C 1.680 178.576 176.870 0.045 0.000 1.137 189 L CA 0.547 55.388 54.840 0.003 0.000 0.863 189 L CB -0.536 41.537 42.059 0.024 0.000 0.985 189 L HN 0.555 nan 8.230 nan 0.000 0.451 190 T N -4.499 110.090 114.554 0.058 0.000 2.771 190 T HA 0.084 4.426 4.350 -0.014 0.000 0.290 190 T C 0.774 175.465 174.700 -0.015 0.000 1.005 190 T CA -0.531 61.625 62.100 0.093 0.000 0.944 190 T CB 1.014 69.966 68.868 0.141 0.000 1.147 190 T HN -0.050 nan 8.240 nan 0.000 0.534 191 D N -0.649 119.720 120.400 -0.051 0.000 2.216 191 D HA 0.183 4.815 4.640 -0.014 0.000 0.208 191 D C -0.185 175.517 176.300 -0.996 0.000 0.960 191 D CA 0.988 54.760 54.000 -0.380 0.000 0.861 191 D CB 0.110 40.792 40.800 -0.197 0.000 0.985 191 D HN 0.465 nan 8.370 nan 0.000 0.493 192 F N 0.180 119.939 119.950 -0.318 0.000 2.569 192 F HA 0.451 4.970 4.527 -0.014 0.000 0.312 192 F C -0.240 175.489 175.800 -0.118 0.000 1.109 192 F CA -0.885 56.819 58.000 -0.493 0.000 0.919 192 F CB 2.116 40.967 39.000 -0.249 0.000 1.211 192 F HN -0.370 nan 8.300 nan 0.000 0.446 193 I N 4.497 125.238 120.570 0.285 0.000 2.378 193 I HA 0.458 4.620 4.170 -0.014 0.000 0.291 193 I C -0.788 175.497 176.117 0.280 0.000 0.992 193 I CA -0.554 60.870 61.300 0.206 0.000 1.154 193 I CB 1.730 39.779 38.000 0.081 0.000 1.315 193 I HN 0.444 nan 8.210 nan 0.000 0.448 194 I N 6.727 127.401 120.570 0.173 0.000 2.362 194 I HA 0.431 4.593 4.170 -0.014 0.000 0.289 194 I C -0.385 175.767 176.117 0.057 0.000 0.994 194 I CA -0.348 61.056 61.300 0.173 0.000 1.158 194 I CB 1.724 39.762 38.000 0.064 0.000 1.315 194 I HN 0.534 nan 8.210 nan 0.000 0.451 195 M N 6.504 126.132 119.600 0.047 0.000 2.243 195 M HA 0.394 4.866 4.480 -0.014 0.000 0.324 195 M C 0.056 176.353 176.300 -0.006 0.000 1.031 195 M CA -0.421 54.870 55.300 -0.015 0.000 0.949 195 M CB 1.798 34.364 32.600 -0.056 0.000 1.615 195 M HN 0.724 nan 8.290 nan 0.000 0.430 196 T N 0.880 115.422 114.554 -0.021 0.000 2.816 196 T HA 0.356 4.698 4.350 -0.014 0.000 0.282 196 T C 0.640 175.306 174.700 -0.057 0.000 0.993 196 T CA -0.602 61.487 62.100 -0.019 0.000 0.994 196 T CB 0.949 69.813 68.868 -0.006 0.000 1.025 196 T HN 0.799 nan 8.240 nan 0.000 0.529 197 K N 0.015 120.389 120.400 -0.043 0.000 2.555 197 K HA 0.044 4.356 4.320 -0.014 0.000 0.193 197 K C 1.160 177.703 176.600 -0.095 0.000 1.032 197 K CA 0.475 56.724 56.287 -0.062 0.000 1.004 197 K CB 0.038 32.524 32.500 -0.023 0.000 0.804 197 K HN 0.368 nan 8.250 nan 0.000 0.496 198 K N -0.137 120.206 120.400 -0.094 0.000 2.353 198 K HA 0.169 4.480 4.320 -0.014 0.000 0.195 198 K C 0.139 176.640 176.600 -0.167 0.000 1.031 198 K CA -0.061 56.178 56.287 -0.080 0.000 1.079 198 K CB 0.929 33.408 32.500 -0.035 0.000 0.857 198 K HN 0.060 nan 8.250 nan 0.000 0.535 199 A N 0.333 122.999 122.820 -0.256 0.000 2.271 199 A HA 0.593 4.905 4.320 -0.014 0.000 0.288 199 A C -0.985 176.234 177.584 -0.609 0.000 1.094 199 A CA -0.240 51.627 52.037 -0.283 0.000 0.828 199 A CB 0.199 19.095 19.000 -0.174 0.000 1.091 199 A HN 0.377 nan 8.150 nan 0.000 0.493 200 H N -0.825 118.186 119.070 -0.098 0.000 2.954 200 H HA 0.600 5.150 4.556 -0.011 0.000 0.361 200 H C -0.740 174.399 175.328 -0.314 0.000 1.122 200 H CA -0.265 55.724 56.048 -0.099 0.000 1.217 200 H CB 1.795 31.541 29.762 -0.027 0.000 1.776 200 H HN 0.764 nan 8.280 nan 0.000 0.533 201 M N 4.166 123.669 119.600 -0.163 0.000 2.433 201 M HA 0.631 5.103 4.480 -0.014 0.000 0.290 201 M C -1.977 174.240 176.300 -0.139 0.000 1.173 201 M CA -0.723 54.353 55.300 -0.374 0.000 0.905 201 M CB 1.846 34.213 32.600 -0.389 0.000 1.692 201 M HN 0.609 nan 8.290 nan 0.000 0.462 202 F N 2.361 122.340 119.950 0.048 0.000 2.793 202 F HA 0.394 4.917 4.527 -0.008 0.000 0.316 202 F C -1.010 174.757 175.800 -0.055 0.000 1.147 202 F CA -1.150 56.869 58.000 0.031 0.000 0.930 202 F CB -0.102 38.923 39.000 0.042 0.000 1.277 202 F HN 0.366 nan 8.300 nan 0.000 0.443 203 I N 0.388 121.085 120.570 0.211 0.000 2.480 203 I HA 0.073 4.235 4.170 -0.014 0.000 0.251 203 I C 0.582 176.800 176.117 0.169 0.000 1.124 203 I CA 1.157 62.505 61.300 0.079 0.000 1.444 203 I CB -0.639 37.359 38.000 -0.003 0.000 1.098 203 I HN 0.679 nan 8.210 nan 0.000 0.428 204 T N 1.054 115.690 114.554 0.137 0.000 2.841 204 T HA 0.575 4.917 4.350 -0.014 0.000 0.285 204 T C 0.303 174.868 174.700 -0.226 0.000 0.991 204 T CA -0.572 61.541 62.100 0.022 0.000 0.966 204 T CB 2.083 70.947 68.868 -0.007 0.000 0.962 204 T HN 0.276 nan 8.240 nan 0.000 0.438 205 G N 2.849 111.448 108.800 -0.336 0.000 2.634 205 G HA2 0.341 4.293 3.960 -0.014 0.000 0.255 205 G HA3 0.341 4.293 3.960 -0.014 0.000 0.255 205 G C -1.590 173.016 174.900 -0.491 0.000 1.205 205 G CA -1.285 43.342 45.100 -0.788 0.000 0.884 205 G HN 0.396 nan 8.290 nan 0.000 0.549 206 P HA -0.180 nan 4.420 nan 0.000 0.216 206 P C 2.051 179.252 177.300 -0.165 0.000 1.153 206 P CA 1.692 64.630 63.100 -0.268 0.000 0.858 206 P CB 0.151 31.715 31.700 -0.226 0.000 0.789 207 Q N -0.312 119.403 119.800 -0.142 0.000 1.993 207 Q HA -0.097 4.235 4.340 -0.014 0.000 0.202 207 Q C 2.137 178.094 176.000 -0.072 0.000 0.984 207 Q CA 1.661 57.413 55.803 -0.085 0.000 0.837 207 Q CB -1.844 26.858 28.738 -0.060 0.000 0.902 207 Q HN 0.113 nan 8.270 nan 0.000 0.423 208 V N 1.840 121.709 119.914 -0.074 0.000 2.392 208 V HA -0.245 3.867 4.120 -0.014 0.000 0.249 208 V C 2.627 178.688 176.094 -0.055 0.000 1.059 208 V CA 1.572 63.842 62.300 -0.050 0.000 1.051 208 V CB -0.602 31.199 31.823 -0.036 0.000 0.658 208 V HN 0.258 nan 8.190 nan 0.000 0.455 209 I N -0.169 120.350 120.570 -0.084 0.000 2.127 209 I HA -0.323 3.839 4.170 -0.014 0.000 0.241 209 I C 2.611 178.694 176.117 -0.056 0.000 1.075 209 I CA 2.172 63.428 61.300 -0.073 0.000 1.334 209 I CB -0.457 37.483 38.000 -0.101 0.000 1.040 209 I HN 0.296 nan 8.210 nan 0.000 0.405 210 K N 1.054 121.417 120.400 -0.061 0.000 2.063 210 K HA -0.223 4.089 4.320 -0.014 0.000 0.208 210 K C 2.240 178.819 176.600 -0.034 0.000 1.048 210 K CA 2.085 58.344 56.287 -0.046 0.000 0.928 210 K CB -0.121 32.351 32.500 -0.047 0.000 0.713 210 K HN 0.385 nan 8.250 nan 0.000 0.442 211 S N -0.533 115.147 115.700 -0.033 0.000 2.447 211 S HA -0.067 4.395 4.470 -0.014 0.000 0.233 211 S C 1.773 176.362 174.600 -0.019 0.000 1.006 211 S CA 1.127 59.313 58.200 -0.023 0.000 0.957 211 S CB 0.098 63.285 63.200 -0.021 0.000 0.773 211 S HN 0.155 nan 8.310 nan 0.000 0.507 212 V N 1.651 121.553 119.914 -0.021 0.000 2.788 212 V HA 0.079 4.191 4.120 -0.014 0.000 0.241 212 V C 2.710 178.795 176.094 -0.015 0.000 1.083 212 V CA 1.524 63.815 62.300 -0.015 0.000 1.103 212 V CB -0.028 31.788 31.823 -0.013 0.000 0.800 212 V HN 0.813 nan 8.190 nan 0.000 0.476 213 T N -3.604 110.938 114.554 -0.020 0.000 2.985 213 T HA 0.350 4.692 4.350 -0.014 0.000 0.254 213 T C 1.578 176.266 174.700 -0.020 0.000 1.021 213 T CA 1.147 63.236 62.100 -0.019 0.000 0.957 213 T CB 1.012 69.868 68.868 -0.021 0.000 1.047 213 T HN 0.891 nan 8.240 nan 0.000 0.511 214 G N 1.393 110.179 108.800 -0.023 0.000 2.205 214 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.261 214 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.261 214 G C -0.144 174.740 174.900 -0.026 0.000 0.980 214 G CA 0.161 45.248 45.100 -0.022 0.000 0.632 214 G HN 0.672 nan 8.290 nan 0.000 0.533 215 E N 1.135 121.317 120.200 -0.030 0.000 2.384 215 E HA 0.385 4.727 4.350 -0.014 0.000 0.266 215 E C -0.665 175.911 176.600 -0.040 0.000 1.012 215 E CA 0.201 56.581 56.400 -0.033 0.000 0.901 215 E CB 0.370 30.048 29.700 -0.035 0.000 0.967 215 E HN 0.425 nan 8.360 nan 0.000 0.435 216 D N 2.032 122.410 120.400 -0.036 0.000 2.349 216 D HA 0.375 5.006 4.640 -0.014 0.000 0.232 216 D C -1.312 174.963 176.300 -0.042 0.000 1.071 216 D CA -0.166 53.811 54.000 -0.039 0.000 0.832 216 D CB 1.572 42.353 40.800 -0.031 0.000 1.086 216 D HN 0.023 nan 8.370 nan 0.000 0.504 217 V N 2.093 121.975 119.914 -0.055 0.000 3.048 217 V HA 0.598 4.710 4.120 -0.014 0.000 0.303 217 V C -0.502 175.553 176.094 -0.064 0.000 1.214 217 V CA -0.578 61.689 62.300 -0.055 0.000 0.984 217 V CB 2.257 34.041 31.823 -0.064 0.000 1.054 217 V HN 0.709 nan 8.190 nan 0.000 0.430 218 T N 2.807 117.333 114.554 -0.047 0.000 2.874 218 T HA 0.653 4.995 4.350 -0.014 0.000 0.281 218 T C 1.271 175.942 174.700 -0.048 0.000 0.994 218 T CA 0.197 62.267 62.100 -0.048 0.000 1.015 218 T CB 1.623 70.475 68.868 -0.027 0.000 1.028 218 T HN 1.407 nan 8.240 nan 0.000 0.523 219 A N 0.588 123.368 122.820 -0.068 0.000 1.933 219 A HA -0.066 4.246 4.320 -0.014 0.000 0.218 219 A C 1.991 179.648 177.584 0.122 0.000 1.175 219 A CA 2.012 54.037 52.037 -0.019 0.000 0.628 219 A CB -1.273 17.639 19.000 -0.147 0.000 0.814 219 A HN 0.998 nan 8.150 nan 0.000 0.444 220 D N -0.754 119.695 120.400 0.082 0.000 2.144 220 D HA -0.114 4.518 4.640 -0.014 0.000 0.200 220 D C 1.980 178.361 176.300 0.135 0.000 0.978 220 D CA 1.471 55.624 54.000 0.255 0.000 0.833 220 D CB -0.060 40.862 40.800 0.205 0.000 0.961 220 D HN 0.628 nan 8.370 nan 0.000 0.470 221 E N -0.627 119.608 120.200 0.059 0.000 2.072 221 E HA -0.125 4.216 4.350 -0.014 0.000 0.191 221 E C 1.925 178.522 176.600 -0.005 0.000 0.985 221 E CA 0.445 56.855 56.400 0.016 0.000 0.801 221 E CB 0.012 29.709 29.700 -0.005 0.000 0.750 221 E HN 0.235 nan 8.360 nan 0.000 0.452 222 L N -0.709 120.518 121.223 0.007 0.000 2.068 222 L HA 0.063 4.395 4.340 -0.014 0.000 0.204 222 L C 1.560 178.422 176.870 -0.015 0.000 1.076 222 L CA 1.899 56.730 54.840 -0.016 0.000 0.753 222 L CB 0.139 42.169 42.059 -0.049 0.000 0.910 222 L HN 0.095 nan 8.230 nan 0.000 0.439 223 G N -1.126 107.758 108.800 0.139 0.000 4.424 223 G HA2 0.401 4.353 3.960 -0.014 0.000 0.287 223 G HA3 0.401 4.353 3.960 -0.014 0.000 0.287 223 G C 0.367 175.386 174.900 0.198 0.000 1.023 223 G CA 0.148 45.314 45.100 0.110 0.000 0.790 223 G HN 0.555 nan 8.290 nan 0.000 0.468 224 G N -0.591 108.292 108.800 0.139 0.000 2.599 224 G HA2 0.480 4.432 3.960 -0.014 0.000 0.264 224 G HA3 0.480 4.432 3.960 -0.014 0.000 0.264 224 G C 1.330 176.248 174.900 0.030 0.000 1.200 224 G CA 0.343 45.460 45.100 0.028 0.000 0.896 224 G HN 0.498 nan 8.290 nan 0.000 0.536 225 A N -0.212 122.592 122.820 -0.027 0.000 1.948 225 A HA -0.110 4.202 4.320 -0.014 0.000 0.220 225 A C 2.159 179.759 177.584 0.027 0.000 1.177 225 A CA 2.345 54.392 52.037 0.016 0.000 0.636 225 A CB -0.452 18.534 19.000 -0.023 0.000 0.815 225 A HN 0.623 nan 8.150 nan 0.000 0.449 226 E N -0.201 120.002 120.200 0.004 0.000 2.106 226 E HA 0.002 4.344 4.350 -0.014 0.000 0.192 226 E C 2.142 178.736 176.600 -0.011 0.000 0.984 226 E CA 1.289 57.690 56.400 0.003 0.000 0.806 226 E CB -0.452 29.250 29.700 0.002 0.000 0.750 226 E HN 0.513 nan 8.360 nan 0.000 0.458 227 A N 0.286 123.080 122.820 -0.044 0.000 1.877 227 A HA -0.208 4.104 4.320 -0.014 0.000 0.216 227 A C 2.025 179.527 177.584 -0.137 0.000 1.186 227 A CA 1.686 53.660 52.037 -0.104 0.000 0.620 227 A CB -0.845 18.053 19.000 -0.171 0.000 0.822 227 A HN 0.330 nan 8.150 nan 0.000 0.443 228 H N -1.587 117.451 119.070 -0.054 0.000 2.387 228 H HA -0.124 4.426 4.556 -0.010 0.000 0.299 228 H C 2.074 177.306 175.328 -0.160 0.000 1.090 228 H CA 2.131 58.115 56.048 -0.107 0.000 1.332 228 H CB -0.295 29.398 29.762 -0.115 0.000 1.386 228 H HN 0.559 nan 8.280 nan 0.000 0.516 229 M N 0.562 120.164 119.600 0.003 0.000 2.081 229 M HA 0.011 4.483 4.480 -0.014 0.000 0.261 229 M C 2.382 178.690 176.300 0.014 0.000 1.075 229 M CA 2.025 57.294 55.300 -0.051 0.000 1.133 229 M CB -0.428 32.164 32.600 -0.015 0.000 1.330 229 M HN 0.113 nan 8.290 nan 0.000 0.414 230 A N -0.640 122.216 122.820 0.060 0.000 1.975 230 A HA 0.134 4.446 4.320 -0.014 0.000 0.215 230 A C 2.040 179.737 177.584 0.188 0.000 1.170 230 A CA 1.385 53.503 52.037 0.136 0.000 0.656 230 A CB -0.645 18.389 19.000 0.056 0.000 0.821 230 A HN 0.601 nan 8.150 nan 0.000 0.449 231 I N -1.583 119.038 120.570 0.086 0.000 2.962 231 I HA -0.041 4.120 4.170 -0.014 0.000 0.246 231 I C 2.331 178.490 176.117 0.070 0.000 1.091 231 I CA 0.898 62.245 61.300 0.077 0.000 1.469 231 I CB -0.319 37.681 38.000 0.000 0.000 1.324 231 I HN 0.117 nan 8.210 nan 0.000 0.461 232 S N 0.638 116.312 115.700 -0.043 0.000 2.453 232 S HA 0.014 4.475 4.470 -0.014 0.000 0.231 232 S C 1.638 176.093 174.600 -0.241 0.000 1.005 232 S CA 0.923 59.079 58.200 -0.073 0.000 0.949 232 S CB -0.212 62.975 63.200 -0.021 0.000 0.774 232 S HN 0.710 nan 8.310 nan 0.000 0.510 233 G N 1.618 110.044 108.800 -0.623 0.000 2.179 233 G HA2 -0.336 3.616 3.960 -0.014 0.000 0.257 233 G HA3 -0.336 3.616 3.960 -0.014 0.000 0.257 233 G C 0.444 174.941 174.900 -0.671 0.000 1.010 233 G CA 0.654 44.932 45.100 -1.369 0.000 0.736 233 G HN 0.602 nan 8.290 nan 0.000 0.513 234 N N -0.526 117.946 118.700 -0.381 0.000 2.415 234 N HA 0.262 4.993 4.740 -0.014 0.000 0.176 234 N C 1.212 176.525 175.510 -0.328 0.000 1.042 234 N CA 0.883 53.773 53.050 -0.267 0.000 0.902 234 N CB 0.213 38.617 38.487 -0.138 0.000 0.986 234 N HN 0.830 nan 8.380 nan 0.000 0.447 235 I N -3.213 117.139 120.570 -0.363 0.000 2.957 235 I HA 0.392 4.554 4.170 -0.014 0.000 0.310 235 I C -0.088 175.750 176.117 -0.465 0.000 1.063 235 I CA -0.793 60.329 61.300 -0.296 0.000 1.033 235 I CB 1.666 39.583 38.000 -0.138 0.000 1.230 235 I HN -0.164 nan 8.210 nan 0.000 0.447 236 H N 1.813 120.814 119.070 -0.116 0.000 2.639 236 H HA 0.464 5.012 4.556 -0.013 0.000 0.267 236 H C -0.998 173.911 175.328 -0.699 0.000 0.958 236 H CA 0.492 56.345 56.048 -0.325 0.000 1.221 236 H CB 0.327 30.012 29.762 -0.129 0.000 1.446 236 H HN 0.436 nan 8.280 nan 0.000 0.512 237 F N -0.316 119.703 119.950 0.115 0.000 2.608 237 F HA 0.448 4.966 4.527 -0.014 0.000 0.309 237 F C -0.910 174.902 175.800 0.020 0.000 1.103 237 F CA -1.272 56.762 58.000 0.057 0.000 0.954 237 F CB 1.903 40.932 39.000 0.049 0.000 1.267 237 F HN -0.350 nan 8.300 nan 0.000 0.444 238 V N 2.577 122.602 119.914 0.185 0.000 2.398 238 V HA 0.827 4.939 4.120 -0.014 0.000 0.286 238 V C -0.210 175.942 176.094 0.097 0.000 1.026 238 V CA -0.642 61.717 62.300 0.099 0.000 0.868 238 V CB 1.324 33.180 31.823 0.054 0.000 0.982 238 V HN 0.884 nan 8.190 nan 0.000 0.443 239 A N 2.971 125.828 122.820 0.062 0.000 2.350 239 A HA 0.700 5.011 4.320 -0.014 0.000 0.324 239 A C 0.767 178.364 177.584 0.022 0.000 1.118 239 A CA -0.432 51.630 52.037 0.041 0.000 0.783 239 A CB 1.438 20.457 19.000 0.031 0.000 1.236 239 A HN 0.850 nan 8.150 nan 0.000 0.457 240 E N 1.127 121.338 120.200 0.017 0.000 2.051 240 E HA -0.106 4.235 4.350 -0.014 0.000 0.192 240 E C 0.266 176.870 176.600 0.006 0.000 0.991 240 E CA 2.423 58.828 56.400 0.010 0.000 0.799 240 E CB 0.071 29.776 29.700 0.008 0.000 0.748 240 E HN 0.863 nan 8.360 nan 0.000 0.449 241 D N -2.825 117.581 120.400 0.010 0.000 2.759 241 D HA 0.148 4.780 4.640 -0.014 0.000 0.321 241 D C 0.066 176.380 176.300 0.024 0.000 1.267 241 D CA -0.412 53.595 54.000 0.012 0.000 0.933 241 D CB -0.195 40.610 40.800 0.008 0.000 1.431 241 D HN -0.251 nan 8.370 nan 0.000 0.504 242 D N -0.468 119.950 120.400 0.030 0.000 2.149 242 D HA -0.119 4.513 4.640 -0.014 0.000 0.198 242 D C 1.041 177.370 176.300 0.048 0.000 0.990 242 D CA 1.156 55.188 54.000 0.054 0.000 0.839 242 D CB -0.126 40.694 40.800 0.032 0.000 0.948 242 D HN 0.368 nan 8.370 nan 0.000 0.460 243 D N 0.288 120.700 120.400 0.019 0.000 2.117 243 D HA -0.093 4.539 4.640 -0.014 0.000 0.197 243 D C 2.007 178.311 176.300 0.007 0.000 0.987 243 D CA 1.304 55.309 54.000 0.009 0.000 0.829 243 D CB -0.231 40.566 40.800 -0.004 0.000 0.961 243 D HN 0.160 nan 8.370 nan 0.000 0.460 244 A N 0.851 123.674 122.820 0.005 0.000 1.930 244 A HA 0.040 4.352 4.320 -0.014 0.000 0.217 244 A C 2.286 179.862 177.584 -0.012 0.000 1.175 244 A CA 1.871 53.905 52.037 -0.005 0.000 0.627 244 A CB -0.526 18.474 19.000 0.000 0.000 0.815 244 A HN 0.223 nan 8.150 nan 0.000 0.443 245 A N 0.014 122.840 122.820 0.010 0.000 1.898 245 A HA -0.153 4.159 4.320 -0.014 0.000 0.216 245 A C 1.880 179.455 177.584 -0.015 0.000 1.181 245 A CA 1.689 53.727 52.037 0.002 0.000 0.620 245 A CB -0.488 18.543 19.000 0.052 0.000 0.819 245 A HN 0.605 nan 8.150 nan 0.000 0.442 246 E N -0.112 120.113 120.200 0.042 0.000 2.077 246 E HA -0.122 4.220 4.350 -0.014 0.000 0.193 246 E C 1.922 178.506 176.600 -0.027 0.000 0.989 246 E CA 1.114 57.542 56.400 0.046 0.000 0.800 246 E CB -0.260 29.493 29.700 0.089 0.000 0.746 246 E HN 0.617 nan 8.360 nan 0.000 0.452 247 L N 0.493 121.693 121.223 -0.038 0.000 2.056 247 L HA -0.166 4.166 4.340 -0.014 0.000 0.207 247 L C 2.396 179.201 176.870 -0.108 0.000 1.078 247 L CA 0.920 55.723 54.840 -0.062 0.000 0.749 247 L CB -0.318 41.712 42.059 -0.049 0.000 0.901 247 L HN 0.180 nan 8.230 nan 0.000 0.433 248 I N -0.123 120.362 120.570 -0.142 0.000 2.286 248 I HA -0.283 3.878 4.170 -0.014 0.000 0.248 248 I C 2.784 178.704 176.117 -0.329 0.000 1.115 248 I CA 1.120 62.260 61.300 -0.266 0.000 1.392 248 I CB -0.424 37.381 38.000 -0.325 0.000 1.065 248 I HN 0.204 nan 8.210 nan 0.000 0.418 249 A N 0.911 123.584 122.820 -0.246 0.000 1.902 249 A HA -0.218 4.094 4.320 -0.014 0.000 0.217 249 A C 2.312 179.779 177.584 -0.195 0.000 1.181 249 A CA 1.632 53.526 52.037 -0.239 0.000 0.623 249 A CB -0.395 18.485 19.000 -0.200 0.000 0.818 249 A HN 0.334 nan 8.150 nan 0.000 0.443 250 K N -0.569 119.744 120.400 -0.145 0.000 2.097 250 K HA -0.127 4.185 4.320 -0.014 0.000 0.205 250 K C 2.153 178.672 176.600 -0.135 0.000 1.050 250 K CA 1.451 57.666 56.287 -0.120 0.000 0.938 250 K CB -0.098 32.350 32.500 -0.087 0.000 0.718 250 K HN 0.316 nan 8.250 nan 0.000 0.442 251 K N 1.704 122.023 120.400 -0.134 0.000 2.057 251 K HA -0.144 4.168 4.320 -0.014 0.000 0.207 251 K C 1.944 178.527 176.600 -0.028 0.000 1.049 251 K CA 0.989 57.219 56.287 -0.094 0.000 0.931 251 K CB -0.425 32.043 32.500 -0.054 0.000 0.714 251 K HN 0.040 nan 8.250 nan 0.000 0.440 252 L N 0.359 121.504 121.223 -0.131 0.000 1.994 252 L HA -0.064 4.268 4.340 -0.014 0.000 0.208 252 L C 2.064 178.844 176.870 -0.150 0.000 1.071 252 L CA 1.641 56.380 54.840 -0.169 0.000 0.745 252 L CB -0.936 40.853 42.059 -0.449 0.000 0.892 252 L HN 0.308 nan 8.230 nan 0.000 0.431 253 L N -0.086 121.031 121.223 -0.177 0.000 2.127 253 L HA -0.200 4.132 4.340 -0.014 0.000 0.211 253 L C 2.782 179.569 176.870 -0.139 0.000 1.089 253 L CA 2.040 56.791 54.840 -0.148 0.000 0.757 253 L CB -0.907 41.079 42.059 -0.121 0.000 0.899 253 L HN 0.677 nan 8.230 nan 0.000 0.434 254 S N -1.572 114.016 115.700 -0.186 0.000 2.440 254 S HA -0.199 4.263 4.470 -0.014 0.000 0.238 254 S C 1.710 176.100 174.600 -0.349 0.000 1.010 254 S CA 1.289 59.321 58.200 -0.280 0.000 0.972 254 S CB -1.011 61.955 63.200 -0.390 0.000 0.774 254 S HN 0.456 nan 8.310 nan 0.000 0.501 255 F N 1.423 121.252 119.950 -0.202 0.000 2.776 255 F HA 0.465 4.983 4.527 -0.014 0.000 0.300 255 F C 0.793 176.471 175.800 -0.203 0.000 1.116 255 F CA -0.304 57.560 58.000 -0.226 0.000 1.375 255 F CB 0.004 38.718 39.000 -0.476 0.000 1.109 255 F HN 0.098 nan 8.300 nan 0.000 0.585 256 L N 1.507 122.707 121.223 -0.038 0.000 2.344 256 L HA 0.449 4.781 4.340 -0.014 0.000 0.272 256 L C -2.196 174.675 176.870 0.001 0.000 1.035 256 L CA -2.211 52.615 54.840 -0.023 0.000 0.807 256 L CB 0.935 42.946 42.059 -0.080 0.000 1.237 256 L HN -0.291 nan 8.230 nan 0.000 0.442 257 P HA 0.146 nan 4.420 nan 0.000 0.279 257 P C -0.430 176.894 177.300 0.040 0.000 1.276 257 P CA -0.506 62.637 63.100 0.071 0.000 0.801 257 P CB 1.091 32.876 31.700 0.142 0.000 1.127 258 Q N 0.125 119.964 119.800 0.065 0.000 2.167 258 Q HA -0.055 4.277 4.340 -0.014 0.000 0.202 258 Q C 0.585 176.651 176.000 0.110 0.000 0.970 258 Q CA 1.643 57.487 55.803 0.068 0.000 0.855 258 Q CB -0.319 28.463 28.738 0.073 0.000 0.911 258 Q HN 0.694 nan 8.270 nan 0.000 0.438 259 N N -1.810 116.992 118.700 0.171 0.000 3.179 259 N HA -0.024 4.707 4.740 -0.014 0.000 0.250 259 N C -0.246 175.456 175.510 0.319 0.000 1.507 259 N CA -0.332 52.883 53.050 0.275 0.000 0.883 259 N CB -0.333 38.257 38.487 0.172 0.000 1.435 259 N HN -0.213 nan 8.380 nan 0.000 0.532 260 N N -1.817 117.018 118.700 0.225 0.000 2.571 260 N HA -0.088 4.644 4.740 -0.014 0.000 0.189 260 N C 0.473 175.984 175.510 0.001 0.000 1.154 260 N CA 1.254 54.302 53.050 -0.004 0.000 0.907 260 N CB -0.693 37.628 38.487 -0.276 0.000 0.977 260 N HN 0.766 nan 8.380 nan 0.000 0.449 261 T N -4.367 110.215 114.554 0.046 0.000 3.086 261 T HA 0.242 4.584 4.350 -0.014 0.000 0.250 261 T C 0.079 174.806 174.700 0.045 0.000 1.074 261 T CA -0.292 61.826 62.100 0.029 0.000 0.988 261 T CB 0.089 68.974 68.868 0.028 0.000 0.988 261 T HN 0.194 nan 8.240 nan 0.000 0.530 262 E N 0.485 120.729 120.200 0.073 0.000 2.336 262 E HA 0.528 4.870 4.350 -0.014 0.000 0.267 262 E C -1.119 175.541 176.600 0.101 0.000 0.906 262 E CA -0.892 55.554 56.400 0.076 0.000 0.781 262 E CB 2.168 31.914 29.700 0.076 0.000 1.261 262 E HN 0.347 nan 8.360 nan 0.000 0.436 263 E N 0.697 120.956 120.200 0.097 0.000 2.242 263 E HA 0.534 4.876 4.350 -0.014 0.000 0.275 263 E C -1.000 175.685 176.600 0.142 0.000 1.002 263 E CA -0.746 55.734 56.400 0.133 0.000 0.841 263 E CB 1.159 30.947 29.700 0.147 0.000 1.109 263 E HN 0.565 nan 8.360 nan 0.000 0.394 264 A N 2.657 125.579 122.820 0.170 0.000 2.531 264 A HA 0.138 4.450 4.320 -0.014 0.000 0.236 264 A C 0.008 177.713 177.584 0.202 0.000 1.062 264 A CA -0.054 52.076 52.037 0.156 0.000 0.760 264 A CB 0.221 19.310 19.000 0.149 0.000 0.995 264 A HN 0.619 nan 8.150 nan 0.000 0.501 265 S N 1.568 117.351 115.700 0.139 0.000 2.560 265 S HA 0.324 4.785 4.470 -0.014 0.000 0.284 265 S C 0.031 174.809 174.600 0.297 0.000 1.327 265 S CA -0.154 58.134 58.200 0.147 0.000 1.055 265 S CB -0.088 63.153 63.200 0.069 0.000 0.868 265 S HN 0.387 nan 8.310 nan 0.000 0.506 266 F N 1.696 121.666 119.950 0.032 0.000 2.496 266 F HA 0.321 4.840 4.527 -0.014 0.000 0.344 266 F C 0.549 176.364 175.800 0.025 0.000 1.155 266 F CA -1.054 56.971 58.000 0.042 0.000 1.302 266 F CB 0.137 39.170 39.000 0.055 0.000 1.159 266 F HN 0.131 nan 8.300 nan 0.000 0.595 267 V N 2.427 122.451 119.914 0.182 0.000 2.686 267 V HA 0.251 4.363 4.120 -0.014 0.000 0.306 267 V C 0.164 176.339 176.094 0.134 0.000 1.065 267 V CA -1.633 60.724 62.300 0.095 0.000 0.894 267 V CB 1.594 33.404 31.823 -0.022 0.000 1.004 267 V HN 0.844 nan 8.190 nan 0.000 0.424 268 N N 3.169 121.952 118.700 0.139 0.000 2.696 268 N HA -0.135 4.597 4.740 -0.014 0.000 0.271 268 N C -2.356 173.398 175.510 0.407 0.000 0.997 268 N CA -0.377 52.799 53.050 0.211 0.000 0.801 268 N CB 0.115 38.663 38.487 0.102 0.000 0.913 268 N HN 0.428 nan 8.380 nan 0.000 0.557 269 P HA 0.006 nan 4.420 nan 0.000 0.265 269 P C -0.550 176.868 177.300 0.196 0.000 1.193 269 P CA 0.170 63.390 63.100 0.201 0.000 0.765 269 P CB 0.509 32.314 31.700 0.175 0.000 0.823 270 N N 3.249 121.890 118.700 -0.098 0.000 2.511 270 N HA 0.111 4.843 4.740 -0.014 0.000 0.249 270 N C -0.035 175.349 175.510 -0.210 0.000 0.971 270 N CA -0.233 52.591 53.050 -0.376 0.000 0.938 270 N CB 0.018 37.805 38.487 -1.167 0.000 1.131 270 N HN 0.147 nan 8.380 nan 0.000 0.505 271 N N 1.740 120.390 118.700 -0.083 0.000 2.398 271 N HA -0.050 4.682 4.740 -0.014 0.000 0.188 271 N C -0.451 175.024 175.510 -0.059 0.000 1.122 271 N CA 0.128 53.151 53.050 -0.045 0.000 0.866 271 N CB 0.199 38.695 38.487 0.015 0.000 0.970 271 N HN 0.671 nan 8.380 nan 0.000 0.462 272 D N 0.264 120.604 120.400 -0.101 0.000 2.390 272 D HA 0.114 4.746 4.640 -0.014 0.000 0.249 272 D C 0.721 176.968 176.300 -0.088 0.000 1.144 272 D CA -0.198 53.753 54.000 -0.082 0.000 0.880 272 D CB 0.918 41.662 40.800 -0.093 0.000 1.182 272 D HN -0.049 nan 8.370 nan 0.000 0.451 273 V N 0.664 120.543 119.914 -0.058 0.000 2.925 273 V HA 0.352 4.464 4.120 -0.014 0.000 0.361 273 V C 0.163 176.230 176.094 -0.045 0.000 1.361 273 V CA -0.726 61.542 62.300 -0.053 0.000 1.184 273 V CB -0.174 31.625 31.823 -0.040 0.000 1.245 273 V HN 0.391 nan 8.190 nan 0.000 0.575 274 S N 2.987 118.660 115.700 -0.043 0.000 2.566 274 S HA 0.364 4.826 4.470 -0.014 0.000 0.280 274 S C -1.788 172.788 174.600 -0.040 0.000 1.343 274 S CA 0.000 58.178 58.200 -0.036 0.000 1.036 274 S CB 0.372 63.554 63.200 -0.030 0.000 0.866 274 S HN 0.527 nan 8.310 nan 0.000 0.526 275 P HA 0.261 nan 4.420 nan 0.000 0.275 275 P C -0.439 176.834 177.300 -0.044 0.000 1.270 275 P CA -0.434 62.635 63.100 -0.052 0.000 0.791 275 P CB 0.388 32.053 31.700 -0.057 0.000 1.089 276 N N -0.419 118.249 118.700 -0.052 0.000 2.701 276 N HA 0.037 4.769 4.740 -0.014 0.000 0.258 276 N C 0.359 175.832 175.510 -0.061 0.000 1.262 276 N CA -0.006 53.020 53.050 -0.040 0.000 0.780 276 N CB 0.476 38.950 38.487 -0.021 0.000 1.380 276 N HN 0.307 nan 8.380 nan 0.000 0.548 277 T N -0.820 113.696 114.554 -0.063 0.000 2.977 277 T HA -0.046 4.296 4.350 -0.014 0.000 0.271 277 T C 1.162 175.815 174.700 -0.078 0.000 1.105 277 T CA 1.034 63.084 62.100 -0.083 0.000 1.116 277 T CB 0.043 68.870 68.868 -0.070 0.000 0.878 277 T HN 0.460 nan 8.240 nan 0.000 0.509 278 E N 0.675 120.847 120.200 -0.048 0.000 2.204 278 E HA 0.023 4.364 4.350 -0.014 0.000 0.195 278 E C 1.923 178.502 176.600 -0.036 0.000 0.990 278 E CA 0.575 56.956 56.400 -0.031 0.000 0.821 278 E CB -0.352 29.345 29.700 -0.006 0.000 0.750 278 E HN 0.513 nan 8.360 nan 0.000 0.477 279 L N 0.451 121.645 121.223 -0.049 0.000 2.261 279 L HA -0.198 4.134 4.340 -0.014 0.000 0.216 279 L C 2.246 179.030 176.870 -0.142 0.000 1.114 279 L CA 1.025 55.845 54.840 -0.033 0.000 0.777 279 L CB -0.157 41.879 42.059 -0.039 0.000 0.910 279 L HN 0.074 nan 8.230 nan 0.000 0.440 280 R N -0.410 119.965 120.500 -0.209 0.000 2.189 280 R HA -0.094 4.238 4.340 -0.014 0.000 0.223 280 R C 0.828 177.055 176.300 -0.121 0.000 1.092 280 R CA 0.972 56.922 56.100 -0.251 0.000 0.989 280 R CB -0.107 30.068 30.300 -0.208 0.000 0.876 280 R HN 0.396 nan 8.270 nan 0.000 0.457 281 D N -0.133 120.225 120.400 -0.069 0.000 2.363 281 D HA 0.089 4.721 4.640 -0.014 0.000 0.214 281 D C 1.459 177.741 176.300 -0.029 0.000 1.093 281 D CA 0.285 54.262 54.000 -0.039 0.000 0.837 281 D CB 0.444 41.228 40.800 -0.028 0.000 0.948 281 D HN 0.238 nan 8.370 nan 0.000 0.507 282 I N 0.245 120.801 120.570 -0.024 0.000 2.400 282 I HA -0.072 4.090 4.170 -0.014 0.000 0.248 282 I C 0.766 176.727 176.117 -0.260 0.000 1.109 282 I CA 0.576 61.838 61.300 -0.063 0.000 1.425 282 I CB 0.378 38.374 38.000 -0.007 0.000 1.094 282 I HN -0.243 nan 8.210 nan 0.000 0.425 283 V N 3.524 123.271 119.914 -0.278 0.000 2.385 283 V HA 0.198 4.310 4.120 -0.014 0.000 0.269 283 V C -2.171 173.823 176.094 -0.166 0.000 1.043 283 V CA -1.389 60.601 62.300 -0.517 0.000 0.906 283 V CB 0.367 32.001 31.823 -0.315 0.000 0.995 283 V HN 0.054 nan 8.190 nan 0.000 0.467 284 P HA 0.217 nan 4.420 nan 0.000 0.271 284 P C 0.920 178.232 177.300 0.020 0.000 1.216 284 P CA -0.319 62.777 63.100 -0.006 0.000 0.776 284 P CB 0.677 32.402 31.700 0.041 0.000 0.881 285 I N 0.488 121.072 120.570 0.024 0.000 2.546 285 I HA -0.087 4.074 4.170 -0.014 0.000 0.255 285 I C 0.875 177.015 176.117 0.039 0.000 1.163 285 I CA 1.256 62.577 61.300 0.035 0.000 1.457 285 I CB -0.831 37.187 38.000 0.029 0.000 1.092 285 I HN 0.409 nan 8.210 nan 0.000 0.434 286 D N 1.530 121.951 120.400 0.035 0.000 2.346 286 D HA 0.077 4.709 4.640 -0.014 0.000 0.260 286 D C 1.414 177.739 176.300 0.041 0.000 1.252 286 D CA 0.216 54.237 54.000 0.035 0.000 0.895 286 D CB 1.235 42.053 40.800 0.030 0.000 1.097 286 D HN 0.204 nan 8.370 nan 0.000 0.489 287 G N 3.767 112.590 108.800 0.038 0.000 2.509 287 G HA2 -0.219 3.733 3.960 -0.014 0.000 0.218 287 G HA3 -0.219 3.733 3.960 -0.014 0.000 0.218 287 G C 1.271 176.180 174.900 0.015 0.000 1.124 287 G CA 0.264 45.382 45.100 0.030 0.000 0.776 287 G HN 0.484 nan 8.290 nan 0.000 0.547 288 K N -0.056 120.354 120.400 0.016 0.000 2.487 288 K HA 0.110 4.421 4.320 -0.014 0.000 0.192 288 K C 0.355 176.962 176.600 0.012 0.000 1.027 288 K CA 0.287 56.577 56.287 0.005 0.000 1.054 288 K CB 0.253 32.757 32.500 0.006 0.000 0.824 288 K HN 0.180 nan 8.250 nan 0.000 0.510 289 K N 0.801 121.221 120.400 0.033 0.000 2.182 289 K HA 0.273 4.585 4.320 -0.014 0.000 0.262 289 K C 0.169 176.824 176.600 0.093 0.000 0.957 289 K CA -0.558 55.758 56.287 0.050 0.000 0.842 289 K CB 1.999 34.532 32.500 0.054 0.000 1.099 289 K HN 0.016 nan 8.250 nan 0.000 0.438 290 G N 1.476 110.320 108.800 0.073 0.000 2.568 290 G HA2 0.613 4.565 3.960 -0.014 0.000 0.293 290 G HA3 0.613 4.565 3.960 -0.014 0.000 0.293 290 G C -1.083 173.943 174.900 0.209 0.000 1.347 290 G CA -0.322 44.822 45.100 0.073 0.000 1.039 290 G HN 0.686 nan 8.290 nan 0.000 0.523 291 Y N -3.162 117.121 120.300 -0.027 0.000 2.814 291 Y HA 0.535 5.077 4.550 -0.013 0.000 0.348 291 Y C -1.746 174.137 175.900 -0.029 0.000 1.245 291 Y CA -1.468 56.621 58.100 -0.018 0.000 1.086 291 Y CB 1.230 39.686 38.460 -0.006 0.000 1.373 291 Y HN 0.451 nan 8.280 nan 0.000 0.451 292 D N 1.183 121.630 120.400 0.079 0.000 2.359 292 D HA 0.152 4.783 4.640 -0.014 0.000 0.230 292 D C 0.520 176.864 176.300 0.073 0.000 1.118 292 D CA -0.086 53.903 54.000 -0.019 0.000 0.844 292 D CB 2.209 43.027 40.800 0.030 0.000 1.059 292 D HN 0.647 nan 8.370 nan 0.000 0.493 293 V N 5.444 125.312 119.914 -0.076 0.000 2.867 293 V HA -0.178 3.934 4.120 -0.014 0.000 0.260 293 V C 2.060 178.151 176.094 -0.005 0.000 1.099 293 V CA 1.638 63.959 62.300 0.035 0.000 1.122 293 V CB -0.322 31.445 31.823 -0.092 0.000 0.708 293 V HN 0.486 nan 8.190 nan 0.000 0.490 294 R N -0.395 120.078 120.500 -0.045 0.000 2.189 294 R HA -0.079 4.253 4.340 -0.014 0.000 0.218 294 R C 1.835 178.126 176.300 -0.015 0.000 1.074 294 R CA 1.302 57.335 56.100 -0.112 0.000 0.991 294 R CB -0.231 30.029 30.300 -0.068 0.000 0.883 294 R HN 0.525 nan 8.270 nan 0.000 0.457 295 D N 0.015 120.455 120.400 0.065 0.000 2.144 295 D HA -0.107 4.525 4.640 -0.014 0.000 0.200 295 D C 1.860 178.209 176.300 0.082 0.000 0.978 295 D CA 1.003 55.059 54.000 0.094 0.000 0.833 295 D CB 0.039 40.908 40.800 0.115 0.000 0.961 295 D HN 0.005 nan 8.370 nan 0.000 0.470 296 V N 1.223 121.184 119.914 0.079 0.000 2.307 296 V HA -0.191 3.920 4.120 -0.014 0.000 0.245 296 V C 2.570 178.685 176.094 0.036 0.000 1.045 296 V CA 0.982 63.329 62.300 0.078 0.000 1.024 296 V CB -0.349 31.508 31.823 0.056 0.000 0.651 296 V HN 0.161 nan 8.190 nan 0.000 0.449 297 I N 0.797 121.343 120.570 -0.039 0.000 2.118 297 I HA -0.317 3.845 4.170 -0.014 0.000 0.241 297 I C 2.735 178.838 176.117 -0.024 0.000 1.070 297 I CA 1.785 63.025 61.300 -0.100 0.000 1.327 297 I CB -0.695 37.108 38.000 -0.329 0.000 1.034 297 I HN 0.312 nan 8.210 nan 0.000 0.405 298 A N 0.490 123.324 122.820 0.023 0.000 1.948 298 A HA -0.221 4.091 4.320 -0.014 0.000 0.220 298 A C 2.198 179.852 177.584 0.117 0.000 1.177 298 A CA 1.644 53.774 52.037 0.156 0.000 0.636 298 A CB -0.363 18.762 19.000 0.209 0.000 0.815 298 A HN 0.271 nan 8.150 nan 0.000 0.449 299 K N -0.174 120.277 120.400 0.085 0.000 2.366 299 K HA 0.058 4.369 4.320 -0.014 0.000 0.198 299 K C 1.595 178.225 176.600 0.050 0.000 1.044 299 K CA 1.270 57.598 56.287 0.068 0.000 0.973 299 K CB -0.243 32.299 32.500 0.070 0.000 0.767 299 K HN 0.879 nan 8.250 nan 0.000 0.475 300 I N -1.968 118.633 120.570 0.052 0.000 4.035 300 I HA 0.087 4.248 4.170 -0.014 0.000 0.321 300 I C 0.688 176.818 176.117 0.022 0.000 1.289 300 I CA -0.334 60.988 61.300 0.037 0.000 1.236 300 I CB 0.326 38.359 38.000 0.056 0.000 1.076 300 I HN -0.275 nan 8.210 nan 0.000 0.418 301 V N -0.029 119.911 119.914 0.045 0.000 2.716 301 V HA 0.452 4.564 4.120 -0.014 0.000 0.304 301 V C -0.386 175.711 176.094 0.006 0.000 1.053 301 V CA -0.581 61.751 62.300 0.054 0.000 0.984 301 V CB 0.977 32.879 31.823 0.132 0.000 1.021 301 V HN 0.007 nan 8.190 nan 0.000 0.467 302 D N 3.215 123.577 120.400 -0.063 0.000 2.520 302 D HA 0.054 4.686 4.640 -0.014 0.000 0.243 302 D C 0.336 176.569 176.300 -0.112 0.000 1.160 302 D CA 1.185 54.990 54.000 -0.326 0.000 0.877 302 D CB -0.345 40.255 40.800 -0.334 0.000 1.150 302 D HN 0.872 nan 8.370 nan 0.000 0.494 303 W N 1.355 122.700 121.300 0.075 0.000 3.904 303 W HA -0.263 4.389 4.660 -0.014 0.000 0.312 303 W C 1.568 178.142 176.519 0.092 0.000 1.159 303 W CA 0.002 57.389 57.345 0.070 0.000 0.704 303 W CB -2.084 27.410 29.460 0.057 0.000 2.209 303 W HN 0.757 nan 8.180 nan 0.000 1.468 304 G N -0.091 108.857 108.800 0.247 0.000 2.175 304 G HA2 -0.397 3.555 3.960 -0.014 0.000 0.265 304 G HA3 -0.397 3.555 3.960 -0.014 0.000 0.265 304 G C -0.030 175.063 174.900 0.321 0.000 0.979 304 G CA 0.362 45.616 45.100 0.257 0.000 0.663 304 G HN 0.546 nan 8.290 nan 0.000 0.533 305 D N 0.090 120.687 120.400 0.329 0.000 2.308 305 D HA 0.583 5.215 4.640 -0.014 0.000 0.251 305 D C 0.130 176.668 176.300 0.397 0.000 1.127 305 D CA -0.276 53.896 54.000 0.287 0.000 0.876 305 D CB 0.181 41.159 40.800 0.297 0.000 1.176 305 D HN 0.613 nan 8.370 nan 0.000 0.446 306 Y N 1.619 122.046 120.300 0.211 0.000 2.558 306 Y HA 0.489 5.031 4.550 -0.014 0.000 0.333 306 Y C -2.118 173.879 175.900 0.162 0.000 1.125 306 Y CA -1.562 56.647 58.100 0.181 0.000 1.039 306 Y CB 0.707 39.229 38.460 0.103 0.000 1.331 306 Y HN 0.246 nan 8.280 nan 0.000 0.456 307 L N 3.185 124.556 121.223 0.245 0.000 2.301 307 L HA 0.487 4.819 4.340 -0.014 0.000 0.278 307 L C -0.274 176.745 176.870 0.248 0.000 1.022 307 L CA -0.440 54.526 54.840 0.211 0.000 0.854 307 L CB 1.042 43.235 42.059 0.224 0.000 1.226 307 L HN 0.850 nan 8.230 nan 0.000 0.429 308 E N 3.248 123.604 120.200 0.259 0.000 2.344 308 E HA 0.332 4.674 4.350 -0.014 0.000 0.270 308 E C -1.127 175.482 176.600 0.015 0.000 1.021 308 E CA -0.395 56.085 56.400 0.134 0.000 0.887 308 E CB 0.942 30.738 29.700 0.159 0.000 0.997 308 E HN 0.529 nan 8.360 nan 0.000 0.429 309 V N 5.794 125.584 119.914 -0.207 0.000 2.472 309 V HA 0.147 4.259 4.120 -0.014 0.000 0.290 309 V C 0.193 176.080 176.094 -0.344 0.000 1.037 309 V CA -0.590 61.477 62.300 -0.390 0.000 0.908 309 V CB 1.400 33.078 31.823 -0.242 0.000 0.985 309 V HN 0.907 nan 8.190 nan 0.000 0.454 310 K N 2.216 122.370 120.400 -0.409 0.000 3.156 310 K HA -0.271 4.041 4.320 -0.014 0.000 0.266 310 K C 1.379 177.901 176.600 -0.130 0.000 0.966 310 K CA 0.501 56.647 56.287 -0.236 0.000 0.719 310 K CB -1.209 31.204 32.500 -0.145 0.000 1.333 310 K HN 0.946 nan 8.250 nan 0.000 0.468 311 A N -0.010 122.732 122.820 -0.130 0.000 1.978 311 A HA -0.098 4.214 4.320 -0.014 0.000 0.220 311 A C 1.998 179.565 177.584 -0.028 0.000 1.170 311 A CA 1.922 53.925 52.037 -0.056 0.000 0.636 311 A CB -0.084 18.912 19.000 -0.007 0.000 0.810 311 A HN 0.603 nan 8.150 nan 0.000 0.448 312 G N -3.050 105.743 108.800 -0.012 0.000 3.337 312 G HA2 0.364 4.316 3.960 -0.014 0.000 0.246 312 G HA3 0.364 4.316 3.960 -0.014 0.000 0.246 312 G C -0.170 174.769 174.900 0.065 0.000 1.131 312 G CA -0.032 45.077 45.100 0.014 0.000 0.773 312 G HN 0.366 nan 8.290 nan 0.000 0.544 313 Y N 0.595 120.835 120.300 -0.100 0.000 2.409 313 Y HA 0.490 5.031 4.550 -0.015 0.000 0.343 313 Y C 0.315 176.158 175.900 -0.096 0.000 0.973 313 Y CA -1.269 56.772 58.100 -0.097 0.000 1.064 313 Y CB 1.964 40.352 38.460 -0.120 0.000 1.207 313 Y HN 0.384 nan 8.280 nan 0.000 0.452 314 A N 3.382 125.810 122.820 -0.654 0.000 2.312 314 A HA -0.254 4.058 4.320 -0.014 0.000 0.286 314 A C 1.105 178.524 177.584 -0.274 0.000 1.425 314 A CA 1.346 53.061 52.037 -0.538 0.000 0.748 314 A CB -2.283 16.305 19.000 -0.688 0.000 1.126 314 A HN 1.314 nan 8.150 nan 0.000 0.368 315 T N -1.050 113.385 114.554 -0.197 0.000 3.155 315 T HA -0.081 4.260 4.350 -0.014 0.000 0.264 315 T C 1.235 175.847 174.700 -0.148 0.000 1.160 315 T CA 0.934 62.949 62.100 -0.143 0.000 1.075 315 T CB -0.558 68.247 68.868 -0.105 0.000 0.921 315 T HN 0.905 nan 8.240 nan 0.000 0.533 316 N N 0.997 119.598 118.700 -0.164 0.000 2.515 316 N HA 0.093 4.825 4.740 -0.014 0.000 0.185 316 N C 0.249 175.664 175.510 -0.158 0.000 1.109 316 N CA 0.008 52.963 53.050 -0.158 0.000 0.903 316 N CB 0.055 38.451 38.487 -0.151 0.000 0.969 316 N HN 0.513 nan 8.380 nan 0.000 0.450 317 L N 0.237 121.368 121.223 -0.155 0.000 2.464 317 L HA 0.465 4.797 4.340 -0.014 0.000 0.266 317 L C -1.521 175.256 176.870 -0.155 0.000 0.965 317 L CA -0.740 54.015 54.840 -0.142 0.000 0.833 317 L CB 2.424 44.415 42.059 -0.113 0.000 1.296 317 L HN -0.282 nan 8.230 nan 0.000 0.405 318 V N 2.905 122.720 119.914 -0.165 0.000 2.394 318 V HA 0.627 4.739 4.120 -0.014 0.000 0.282 318 V C 0.014 175.941 176.094 -0.277 0.000 1.031 318 V CA -0.219 61.962 62.300 -0.199 0.000 0.881 318 V CB 1.754 33.467 31.823 -0.184 0.000 0.982 318 V HN 0.846 nan 8.190 nan 0.000 0.451 319 T N 1.871 116.177 114.554 -0.413 0.000 2.812 319 T HA 0.896 5.238 4.350 -0.014 0.000 0.282 319 T C -0.534 173.688 174.700 -0.797 0.000 0.990 319 T CA -0.532 61.075 62.100 -0.822 0.000 0.960 319 T CB 1.850 69.993 68.868 -1.207 0.000 0.948 319 T HN 1.143 nan 8.240 nan 0.000 0.438 320 A N 2.688 125.078 122.820 -0.717 0.000 2.574 320 A HA 0.742 5.054 4.320 -0.014 0.000 0.297 320 A C -1.274 176.214 177.584 -0.160 0.000 1.062 320 A CA -1.046 50.785 52.037 -0.344 0.000 0.686 320 A CB 1.132 20.076 19.000 -0.094 0.000 1.285 320 A HN 0.780 nan 8.150 nan 0.000 0.403 321 F N 0.940 120.865 119.950 -0.043 0.000 2.385 321 F HA 0.664 5.183 4.527 -0.014 0.000 0.336 321 F C 0.907 176.517 175.800 -0.317 0.000 1.100 321 F CA 0.885 58.701 58.000 -0.307 0.000 1.116 321 F CB 1.898 40.248 39.000 -1.082 0.000 1.166 321 F HN 0.948 nan 8.300 nan 0.000 0.511 322 A N 3.418 126.340 122.820 0.171 0.000 2.524 322 A HA 0.891 5.202 4.320 -0.014 0.000 0.303 322 A C -1.208 176.639 177.584 0.438 0.000 1.195 322 A CA -1.026 51.230 52.037 0.364 0.000 0.651 322 A CB 1.774 20.932 19.000 0.263 0.000 1.323 322 A HN 0.708 nan 8.150 nan 0.000 0.479 323 R N -1.008 119.688 120.500 0.326 0.000 2.698 323 R HA 0.664 4.996 4.340 -0.014 0.000 0.275 323 R C -1.995 174.347 176.300 0.069 0.000 1.001 323 R CA -0.732 55.482 56.100 0.191 0.000 0.896 323 R CB 2.468 32.873 30.300 0.174 0.000 1.218 323 R HN 0.429 nan 8.270 nan 0.000 0.462 324 V N 2.255 122.161 119.914 -0.014 0.000 2.447 324 V HA 0.214 4.326 4.120 -0.014 0.000 0.292 324 V C -0.094 175.924 176.094 -0.127 0.000 1.021 324 V CA -0.825 61.444 62.300 -0.053 0.000 0.850 324 V CB 1.278 33.096 31.823 -0.008 0.000 1.005 324 V HN 0.963 nan 8.190 nan 0.000 0.426 325 N N 3.877 122.496 118.700 -0.136 0.000 2.735 325 N HA -0.234 4.498 4.740 -0.014 0.000 0.248 325 N C 1.131 176.512 175.510 -0.217 0.000 1.083 325 N CA 0.699 53.672 53.050 -0.127 0.000 0.703 325 N CB -0.804 37.642 38.487 -0.068 0.000 1.005 325 N HN 1.398 nan 8.380 nan 0.000 0.550 326 G N -0.128 108.547 108.800 -0.208 0.000 2.253 326 G HA2 -0.395 3.557 3.960 -0.014 0.000 0.251 326 G HA3 -0.395 3.557 3.960 -0.014 0.000 0.251 326 G C 0.116 174.627 174.900 -0.648 0.000 0.998 326 G CA 0.495 45.437 45.100 -0.264 0.000 0.621 326 G HN 0.548 nan 8.290 nan 0.000 0.524 327 R N 1.354 121.321 120.500 -0.888 0.000 2.308 327 R HA 0.529 4.860 4.340 -0.014 0.000 0.305 327 R C 0.117 176.341 176.300 -0.128 0.000 1.053 327 R CA 0.019 55.664 56.100 -0.758 0.000 0.957 327 R CB 0.380 30.303 30.300 -0.628 0.000 1.022 327 R HN 0.185 nan 8.270 nan 0.000 0.461 328 S N 2.741 118.482 115.700 0.067 0.000 2.549 328 S HA 0.206 4.668 4.470 -0.014 0.000 0.283 328 S C -0.244 174.505 174.600 0.249 0.000 1.320 328 S CA -0.545 57.817 58.200 0.271 0.000 1.058 328 S CB 0.956 64.353 63.200 0.328 0.000 0.882 328 S HN 0.485 nan 8.310 nan 0.000 0.498 329 V N 0.082 120.178 119.914 0.304 0.000 3.049 329 V HA 0.980 5.092 4.120 -0.014 0.000 0.309 329 V C 0.000 176.297 176.094 0.339 0.000 1.148 329 V CA -1.065 61.393 62.300 0.263 0.000 0.990 329 V CB 1.727 33.662 31.823 0.187 0.000 1.039 329 V HN 0.838 nan 8.190 nan 0.000 0.430 330 G N 2.687 111.662 108.800 0.291 0.000 2.370 330 G HA2 0.702 4.654 3.960 -0.014 0.000 0.317 330 G HA3 0.702 4.654 3.960 -0.014 0.000 0.317 330 G C -0.813 174.307 174.900 0.368 0.000 1.162 330 G CA -0.683 44.621 45.100 0.340 0.000 0.922 330 G HN 0.794 nan 8.290 nan 0.000 0.454 331 I N 2.036 122.789 120.570 0.304 0.000 2.359 331 I HA 0.329 4.491 4.170 -0.014 0.000 0.294 331 I C -0.452 175.706 176.117 0.068 0.000 0.987 331 I CA -0.901 60.484 61.300 0.143 0.000 1.225 331 I CB 2.176 40.188 38.000 0.019 0.000 1.366 331 I HN 0.036 nan 8.210 nan 0.000 0.466 332 V N 5.622 125.594 119.914 0.095 0.000 2.407 332 V HA 0.768 4.880 4.120 -0.014 0.000 0.291 332 V C -0.133 175.960 176.094 -0.003 0.000 1.018 332 V CA -0.434 61.895 62.300 0.050 0.000 0.842 332 V CB 1.397 33.351 31.823 0.220 0.000 0.996 332 V HN 0.841 nan 8.190 nan 0.000 0.426 333 A N 4.057 126.835 122.820 -0.071 0.000 2.455 333 A HA 0.739 5.051 4.320 -0.014 0.000 0.300 333 A C -0.554 176.961 177.584 -0.115 0.000 1.040 333 A CA -0.823 51.160 52.037 -0.090 0.000 0.697 333 A CB 1.109 20.043 19.000 -0.111 0.000 1.265 333 A HN 0.824 nan 8.150 nan 0.000 0.407 334 N N 0.941 119.569 118.700 -0.119 0.000 2.508 334 N HA 0.390 5.122 4.740 -0.014 0.000 0.264 334 N C -0.252 175.138 175.510 -0.198 0.000 1.216 334 N CA -0.030 52.930 53.050 -0.149 0.000 0.943 334 N CB 0.585 38.983 38.487 -0.148 0.000 1.113 334 N HN 0.616 nan 8.380 nan 0.000 0.447 335 Q N 2.552 122.222 119.800 -0.217 0.000 2.560 335 Q HA 0.280 4.612 4.340 -0.014 0.000 0.238 335 Q C -2.085 173.733 176.000 -0.303 0.000 1.079 335 Q CA -2.236 53.407 55.803 -0.267 0.000 0.866 335 Q CB 1.087 29.703 28.738 -0.203 0.000 1.153 335 Q HN 0.386 nan 8.270 nan 0.000 0.530 336 P HA -0.169 nan 4.420 nan 0.000 0.221 336 P C 0.494 177.624 177.300 -0.284 0.000 1.145 336 P CA 1.087 63.968 63.100 -0.366 0.000 0.795 336 P CB 0.250 31.667 31.700 -0.472 0.000 0.775 337 S N -1.701 113.818 115.700 -0.302 0.000 2.607 337 S HA 0.093 4.555 4.470 -0.014 0.000 0.224 337 S C 0.719 175.236 174.600 -0.138 0.000 0.969 337 S CA -0.097 57.992 58.200 -0.185 0.000 0.927 337 S CB -0.685 62.420 63.200 -0.159 0.000 0.772 337 S HN -0.066 nan 8.310 nan 0.000 0.533 338 V N 1.855 121.678 119.914 -0.152 0.000 2.482 338 V HA 0.409 4.521 4.120 -0.014 0.000 0.295 338 V C 0.041 176.059 176.094 -0.126 0.000 1.026 338 V CA -0.805 61.420 62.300 -0.124 0.000 0.856 338 V CB 1.039 32.786 31.823 -0.125 0.000 1.001 338 V HN 0.496 nan 8.190 nan 0.000 0.424 339 M N 3.034 122.571 119.600 -0.104 0.000 2.503 339 M HA -0.265 4.207 4.480 -0.014 0.000 0.199 339 M C 0.938 177.172 176.300 -0.110 0.000 0.466 339 M CA 0.985 56.226 55.300 -0.098 0.000 0.510 339 M CB -1.398 31.142 32.600 -0.100 0.000 1.858 339 M HN 0.897 nan 8.290 nan 0.000 0.799 340 S N -1.932 113.698 115.700 -0.116 0.000 3.358 340 S HA -0.191 4.271 4.470 -0.014 0.000 0.309 340 S C 1.187 175.691 174.600 -0.160 0.000 1.247 340 S CA 1.464 59.587 58.200 -0.129 0.000 0.961 340 S CB -1.712 61.421 63.200 -0.111 0.000 1.074 340 S HN 1.676 nan 8.310 nan 0.000 0.625 341 G N -1.075 107.622 108.800 -0.171 0.000 2.162 341 G HA2 -0.373 3.578 3.960 -0.014 0.000 0.260 341 G HA3 -0.373 3.578 3.960 -0.014 0.000 0.260 341 G C 0.383 175.174 174.900 -0.182 0.000 0.976 341 G CA 0.085 45.072 45.100 -0.188 0.000 0.655 341 G HN 1.002 nan 8.290 nan 0.000 0.533 342 C N 0.724 119.926 119.300 -0.163 0.000 2.679 342 C HA 0.467 4.919 4.460 -0.014 0.000 0.417 342 C C 1.467 176.355 174.990 -0.171 0.000 1.302 342 C CA -0.308 58.609 59.018 -0.168 0.000 1.973 342 C CB -0.269 27.404 27.740 -0.110 0.000 2.715 342 C HN 0.488 nan 8.230 nan 0.000 0.628 343 L N 3.967 125.041 121.223 -0.248 0.000 2.399 343 L HA 0.472 4.804 4.340 -0.014 0.000 0.266 343 L C 0.203 177.099 176.870 0.043 0.000 1.114 343 L CA 0.194 54.928 54.840 -0.176 0.000 0.804 343 L CB 0.881 42.696 42.059 -0.407 0.000 1.146 343 L HN 0.799 nan 8.230 nan 0.000 0.451 344 D N 0.797 121.254 120.400 0.096 0.000 2.812 344 D HA 0.237 4.869 4.640 -0.014 0.000 0.318 344 D C 0.818 177.166 176.300 0.079 0.000 1.234 344 D CA -0.662 53.402 54.000 0.107 0.000 0.989 344 D CB 0.753 41.548 40.800 -0.009 0.000 1.442 344 D HN 0.297 nan 8.370 nan 0.000 0.537 345 I N 0.011 120.571 120.570 -0.016 0.000 2.118 345 I HA -0.300 3.862 4.170 -0.014 0.000 0.241 345 I C 1.764 177.844 176.117 -0.061 0.000 1.070 345 I CA 1.443 62.678 61.300 -0.107 0.000 1.327 345 I CB -0.453 37.361 38.000 -0.309 0.000 1.034 345 I HN 0.302 nan 8.210 nan 0.000 0.405 346 N N 1.024 119.670 118.700 -0.091 0.000 2.120 346 N HA -0.128 4.604 4.740 -0.014 0.000 0.188 346 N C 1.822 177.283 175.510 -0.082 0.000 1.024 346 N CA 1.627 54.623 53.050 -0.090 0.000 0.852 346 N CB -0.503 37.789 38.487 -0.325 0.000 1.003 346 N HN 0.375 nan 8.380 nan 0.000 0.424 347 A N 0.212 122.968 122.820 -0.107 0.000 1.969 347 A HA -0.037 4.275 4.320 -0.014 0.000 0.218 347 A C 2.426 180.037 177.584 0.046 0.000 1.169 347 A CA 1.437 53.435 52.037 -0.065 0.000 0.635 347 A CB -0.573 18.379 19.000 -0.080 0.000 0.810 347 A HN 0.235 nan 8.150 nan 0.000 0.445 348 S N 0.133 115.895 115.700 0.103 0.000 2.368 348 S HA -0.141 4.321 4.470 -0.014 0.000 0.225 348 S C 1.616 176.320 174.600 0.174 0.000 1.030 348 S CA 1.387 59.688 58.200 0.169 0.000 0.999 348 S CB -0.353 62.975 63.200 0.212 0.000 0.844 348 S HN 0.604 nan 8.310 nan 0.000 0.459 349 D N 1.028 121.540 120.400 0.186 0.000 2.097 349 D HA -0.078 4.554 4.640 -0.014 0.000 0.197 349 D C 1.936 178.348 176.300 0.187 0.000 0.984 349 D CA 0.944 55.071 54.000 0.212 0.000 0.826 349 D CB -0.259 40.685 40.800 0.240 0.000 0.973 349 D HN 0.353 nan 8.370 nan 0.000 0.460 350 K N 0.745 121.250 120.400 0.175 0.000 2.032 350 K HA -0.143 4.169 4.320 -0.014 0.000 0.209 350 K C 1.990 178.659 176.600 0.116 0.000 1.048 350 K CA 1.449 57.819 56.287 0.140 0.000 0.927 350 K CB -0.028 32.534 32.500 0.103 0.000 0.712 350 K HN 0.020 nan 8.250 nan 0.000 0.441 351 A N 0.992 123.877 122.820 0.108 0.000 1.855 351 A HA -0.050 4.262 4.320 -0.014 0.000 0.215 351 A C 2.366 180.035 177.584 0.142 0.000 1.191 351 A CA 1.780 53.891 52.037 0.123 0.000 0.613 351 A CB -0.938 18.137 19.000 0.126 0.000 0.829 351 A HN 0.488 nan 8.150 nan 0.000 0.442 352 A N -0.320 122.590 122.820 0.150 0.000 1.908 352 A HA -0.229 4.082 4.320 -0.014 0.000 0.218 352 A C 2.060 179.730 177.584 0.143 0.000 1.181 352 A CA 1.953 54.088 52.037 0.163 0.000 0.627 352 A CB -0.621 18.557 19.000 0.296 0.000 0.818 352 A HN 0.691 nan 8.150 nan 0.000 0.445 353 E N -1.475 118.822 120.200 0.162 0.000 2.077 353 E HA -0.216 4.126 4.350 -0.014 0.000 0.193 353 E C 1.797 178.496 176.600 0.166 0.000 0.989 353 E CA 1.402 57.873 56.400 0.118 0.000 0.800 353 E CB -0.265 29.511 29.700 0.126 0.000 0.746 353 E HN 0.585 nan 8.360 nan 0.000 0.452 354 F N 0.739 120.716 119.950 0.044 0.000 2.146 354 F HA -0.171 4.348 4.527 -0.013 0.000 0.298 354 F C 2.077 177.930 175.800 0.088 0.000 1.096 354 F CA 1.129 59.170 58.000 0.069 0.000 1.275 354 F CB -0.340 38.654 39.000 -0.009 0.000 1.008 354 F HN -0.117 nan 8.300 nan 0.000 0.480 355 V N 0.481 120.418 119.914 0.038 0.000 2.295 355 V HA -0.340 3.772 4.120 -0.014 0.000 0.246 355 V C 2.178 178.195 176.094 -0.127 0.000 1.049 355 V CA 2.304 64.502 62.300 -0.169 0.000 1.024 355 V CB -0.940 30.608 31.823 -0.458 0.000 0.648 355 V HN 0.369 nan 8.190 nan 0.000 0.447 356 N N -0.374 118.283 118.700 -0.071 0.000 2.104 356 N HA -0.208 4.524 4.740 -0.014 0.000 0.190 356 N C 1.635 177.105 175.510 -0.067 0.000 1.024 356 N CA 1.715 54.712 53.050 -0.087 0.000 0.853 356 N CB -0.305 38.090 38.487 -0.154 0.000 1.008 356 N HN 0.489 nan 8.380 nan 0.000 0.424 357 F N 0.501 120.393 119.950 -0.097 0.000 2.102 357 F HA -0.165 4.355 4.527 -0.013 0.000 0.298 357 F C 2.274 178.119 175.800 0.076 0.000 1.105 357 F CA 1.188 59.192 58.000 0.006 0.000 1.239 357 F CB -0.700 38.309 39.000 0.015 0.000 0.991 357 F HN 0.088 nan 8.300 nan 0.000 0.474 358 C N 0.540 119.836 119.300 -0.007 0.000 2.413 358 C HA -0.210 4.242 4.460 -0.014 0.000 0.276 358 C C 2.542 177.464 174.990 -0.114 0.000 1.248 358 C CA 1.651 60.644 59.018 -0.041 0.000 1.742 358 C CB -1.326 26.350 27.740 -0.107 0.000 2.017 358 C HN 0.654 nan 8.230 nan 0.000 0.481 359 D N 1.179 121.499 120.400 -0.133 0.000 2.097 359 D HA -0.130 4.502 4.640 -0.014 0.000 0.195 359 D C 2.229 178.397 176.300 -0.220 0.000 0.989 359 D CA 2.008 55.931 54.000 -0.128 0.000 0.827 359 D CB -0.068 40.670 40.800 -0.104 0.000 0.966 359 D HN 0.561 nan 8.370 nan 0.000 0.456 360 S N -1.123 114.364 115.700 -0.355 0.000 2.419 360 S HA -0.140 4.321 4.470 -0.014 0.000 0.233 360 S C 1.335 175.424 174.600 -0.851 0.000 1.016 360 S CA 0.626 58.470 58.200 -0.592 0.000 0.974 360 S CB -0.628 62.147 63.200 -0.709 0.000 0.786 360 S HN 0.304 nan 8.310 nan 0.000 0.492 361 F N 2.216 121.959 119.950 -0.344 0.000 2.772 361 F HA 0.430 4.949 4.527 -0.014 0.000 0.302 361 F C 0.310 176.045 175.800 -0.107 0.000 1.136 361 F CA -0.784 57.067 58.000 -0.248 0.000 1.322 361 F CB -0.242 38.533 39.000 -0.376 0.000 0.967 361 F HN 0.015 nan 8.300 nan 0.000 0.513 362 N N 1.170 119.864 118.700 -0.009 0.000 2.735 362 N HA -0.224 4.507 4.740 -0.014 0.000 0.248 362 N C -0.493 175.077 175.510 0.101 0.000 1.083 362 N CA 0.701 53.778 53.050 0.044 0.000 0.703 362 N CB -1.670 36.854 38.487 0.062 0.000 1.005 362 N HN 0.381 nan 8.380 nan 0.000 0.550 363 I N 0.828 121.460 120.570 0.104 0.000 2.330 363 I HA 0.267 4.429 4.170 -0.014 0.000 0.289 363 I C -2.030 174.165 176.117 0.129 0.000 1.001 363 I CA -1.913 59.481 61.300 0.157 0.000 1.193 363 I CB 1.486 39.625 38.000 0.232 0.000 1.345 363 I HN -0.293 nan 8.210 nan 0.000 0.461 364 P HA 0.125 nan 4.420 nan 0.000 0.268 364 P C -0.953 176.430 177.300 0.138 0.000 1.208 364 P CA 0.022 63.199 63.100 0.128 0.000 0.777 364 P CB 0.542 32.323 31.700 0.136 0.000 0.875 365 L N 2.158 123.463 121.223 0.136 0.000 2.325 365 L HA 0.443 4.775 4.340 -0.014 0.000 0.281 365 L C -0.600 176.367 176.870 0.160 0.000 1.004 365 L CA -0.835 54.111 54.840 0.177 0.000 0.823 365 L CB 1.807 44.011 42.059 0.241 0.000 1.236 365 L HN 0.042 nan 8.230 nan 0.000 0.415 366 V N 2.971 122.983 119.914 0.163 0.000 2.409 366 V HA 0.384 4.496 4.120 -0.014 0.000 0.291 366 V C -0.409 175.745 176.094 0.100 0.000 1.020 366 V CA -0.690 61.679 62.300 0.114 0.000 0.848 366 V CB 1.717 33.604 31.823 0.106 0.000 0.990 366 V HN 0.654 nan 8.190 nan 0.000 0.430 367 Q N 4.331 124.160 119.800 0.049 0.000 2.256 367 Q HA 0.683 5.015 4.340 -0.014 0.000 0.257 367 Q C -0.972 175.014 176.000 -0.023 0.000 0.936 367 Q CA -0.139 55.672 55.803 0.013 0.000 0.903 367 Q CB 2.061 30.763 28.738 -0.060 0.000 1.263 367 Q HN 0.651 nan 8.270 nan 0.000 0.440 368 L N 2.453 123.648 121.223 -0.046 0.000 2.316 368 L HA 0.564 4.895 4.340 -0.014 0.000 0.280 368 L C -0.956 175.853 176.870 -0.102 0.000 1.006 368 L CA -1.035 53.745 54.840 -0.100 0.000 0.836 368 L CB 1.313 43.305 42.059 -0.111 0.000 1.221 368 L HN 0.298 nan 8.230 nan 0.000 0.418 369 V N 1.799 121.647 119.914 -0.110 0.000 2.394 369 V HA 0.439 4.551 4.120 -0.014 0.000 0.282 369 V C -0.459 175.580 176.094 -0.091 0.000 1.031 369 V CA -0.275 61.979 62.300 -0.076 0.000 0.881 369 V CB 1.721 33.542 31.823 -0.003 0.000 0.982 369 V HN 0.653 nan 8.190 nan 0.000 0.451 370 D N 3.538 123.887 120.400 -0.085 0.000 2.826 370 D HA 0.239 4.871 4.640 -0.014 0.000 0.239 370 D C -1.566 174.657 176.300 -0.128 0.000 1.329 370 D CA 0.021 53.970 54.000 -0.085 0.000 0.854 370 D CB 1.605 42.386 40.800 -0.032 0.000 1.494 370 D HN 0.378 nan 8.370 nan 0.000 0.540 371 V N 4.245 124.079 119.914 -0.133 0.000 2.577 371 V HA 0.617 4.728 4.120 -0.014 0.000 0.303 371 V C -2.101 173.850 176.094 -0.238 0.000 1.042 371 V CA -1.989 60.204 62.300 -0.178 0.000 0.872 371 V CB 2.750 34.476 31.823 -0.161 0.000 0.998 371 V HN 0.162 nan 8.190 nan 0.000 0.423 372 P HA 0.356 nan 4.420 nan 0.000 0.261 372 P C 0.486 177.677 177.300 -0.183 0.000 1.268 372 P CA 1.046 63.870 63.100 -0.459 0.000 0.833 372 P CB 0.654 32.112 31.700 -0.403 0.000 1.231 373 G N -0.394 108.313 108.800 -0.156 0.000 2.346 373 G HA2 0.095 4.047 3.960 -0.014 0.000 0.294 373 G HA3 0.095 4.047 3.960 -0.014 0.000 0.294 373 G C -1.588 173.166 174.900 -0.243 0.000 1.294 373 G CA -0.996 44.044 45.100 -0.100 0.000 0.962 373 G HN -0.056 nan 8.290 nan 0.000 0.508 374 F N -0.201 119.755 119.950 0.010 0.000 2.371 374 F HA 0.611 5.129 4.527 -0.014 0.000 0.329 374 F C 0.944 176.729 175.800 -0.025 0.000 1.107 374 F CA -0.537 57.458 58.000 -0.009 0.000 1.137 374 F CB 1.355 40.355 39.000 0.000 0.000 1.214 374 F HN 0.431 nan 8.300 nan 0.000 0.536 375 L N 5.015 126.321 121.223 0.138 0.000 2.534 375 L HA 0.226 4.558 4.340 -0.014 0.000 0.271 375 L C -2.429 174.469 176.870 0.046 0.000 1.178 375 L CA -1.349 53.520 54.840 0.048 0.000 0.907 375 L CB -0.462 41.604 42.059 0.013 0.000 1.164 375 L HN 0.279 nan 8.230 nan 0.000 0.482 376 P HA 0.597 nan 4.420 nan 0.000 0.275 376 P C -0.735 176.549 177.300 -0.027 0.000 1.227 376 P CA -0.322 62.778 63.100 0.001 0.000 0.781 376 P CB 1.285 32.983 31.700 -0.003 0.000 0.906 377 G N 0.374 109.145 108.800 -0.049 0.000 2.341 377 G HA2 0.135 4.087 3.960 -0.014 0.000 0.300 377 G HA3 0.135 4.087 3.960 -0.014 0.000 0.300 377 G C 0.272 175.095 174.900 -0.129 0.000 1.706 377 G CA -0.685 44.368 45.100 -0.078 0.000 0.916 377 G HN 0.235 nan 8.290 nan 0.000 0.716 378 V N 1.578 121.378 119.914 -0.190 0.000 2.332 378 V HA -0.184 3.928 4.120 -0.014 0.000 0.248 378 V C 2.771 178.631 176.094 -0.390 0.000 1.055 378 V CA 2.263 64.343 62.300 -0.366 0.000 1.038 378 V CB -0.238 31.319 31.823 -0.442 0.000 0.651 378 V HN 0.707 nan 8.190 nan 0.000 0.450 379 Q N -0.684 118.993 119.800 -0.206 0.000 2.291 379 Q HA -0.143 4.188 4.340 -0.014 0.000 0.205 379 Q C 2.271 178.248 176.000 -0.038 0.000 0.970 379 Q CA 0.988 56.743 55.803 -0.079 0.000 0.876 379 Q CB -0.288 28.428 28.738 -0.036 0.000 0.935 379 Q HN 0.623 nan 8.270 nan 0.000 0.455 380 Q N 0.342 120.104 119.800 -0.064 0.000 2.083 380 Q HA -0.143 4.189 4.340 -0.014 0.000 0.198 380 Q C 1.851 177.837 176.000 -0.024 0.000 0.969 380 Q CA 1.088 56.864 55.803 -0.045 0.000 0.838 380 Q CB 0.034 28.751 28.738 -0.035 0.000 0.900 380 Q HN 0.338 nan 8.270 nan 0.000 0.436 381 E N -0.110 120.071 120.200 -0.032 0.000 2.028 381 E HA -0.143 4.199 4.350 -0.014 0.000 0.191 381 E C 1.627 178.327 176.600 0.167 0.000 0.988 381 E CA 1.012 57.428 56.400 0.026 0.000 0.799 381 E CB -0.199 29.494 29.700 -0.011 0.000 0.755 381 E HN 0.260 nan 8.360 nan 0.000 0.447 382 Y N -0.142 120.144 120.300 -0.022 0.000 2.333 382 Y HA 0.068 4.609 4.550 -0.015 0.000 0.290 382 Y C 2.205 178.097 175.900 -0.014 0.000 1.144 382 Y CA 1.164 59.255 58.100 -0.016 0.000 1.228 382 Y CB -0.968 37.482 38.460 -0.016 0.000 0.985 382 Y HN 0.192 nan 8.280 nan 0.000 0.542 383 G N -1.221 107.657 108.800 0.129 0.000 2.920 383 G HA2 0.280 4.232 3.960 -0.014 0.000 0.208 383 G HA3 0.280 4.232 3.960 -0.014 0.000 0.208 383 G C 1.147 176.079 174.900 0.054 0.000 1.159 383 G CA 0.328 45.454 45.100 0.044 0.000 0.784 383 G HN 0.532 nan 8.290 nan 0.000 0.535 384 G N 0.156 109.012 108.800 0.094 0.000 2.248 384 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.252 384 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.252 384 G C 0.890 175.897 174.900 0.178 0.000 1.085 384 G CA 0.261 45.448 45.100 0.146 0.000 0.845 384 G HN 0.547 nan 8.290 nan 0.000 0.494 385 I N -0.022 120.568 120.570 0.033 0.000 2.335 385 I HA -0.077 4.084 4.170 -0.014 0.000 0.251 385 I C 2.465 178.530 176.117 -0.087 0.000 1.129 385 I CA 1.695 62.972 61.300 -0.037 0.000 1.402 385 I CB -0.204 37.728 38.000 -0.113 0.000 1.069 385 I HN 0.528 nan 8.210 nan 0.000 0.424 386 I N 1.168 121.690 120.570 -0.080 0.000 2.099 386 I HA -0.358 3.804 4.170 -0.014 0.000 0.239 386 I C 2.718 178.779 176.117 -0.094 0.000 1.066 386 I CA 2.130 63.364 61.300 -0.111 0.000 1.324 386 I CB -0.611 37.346 38.000 -0.072 0.000 1.037 386 I HN 0.320 nan 8.210 nan 0.000 0.401 387 R N 0.120 120.582 120.500 -0.063 0.000 2.148 387 R HA -0.135 4.197 4.340 -0.014 0.000 0.223 387 R C 1.968 178.145 176.300 -0.205 0.000 1.088 387 R CA 1.482 57.494 56.100 -0.147 0.000 0.985 387 R CB -0.750 29.439 30.300 -0.185 0.000 0.880 387 R HN 0.411 nan 8.270 nan 0.000 0.451 388 H N 0.693 119.698 119.070 -0.109 0.000 2.343 388 H HA 0.123 4.671 4.556 -0.013 0.000 0.303 388 H C 2.323 177.613 175.328 -0.063 0.000 1.068 388 H CA 1.733 57.733 56.048 -0.080 0.000 1.359 388 H CB -0.359 29.383 29.762 -0.032 0.000 1.402 388 H HN 0.431 nan 8.280 nan 0.000 0.515 389 G N 0.380 109.197 108.800 0.028 0.000 2.442 389 G HA2 -0.277 3.674 3.960 -0.014 0.000 0.219 389 G HA3 -0.277 3.674 3.960 -0.014 0.000 0.219 389 G C 1.890 176.800 174.900 0.018 0.000 1.141 389 G CA 0.849 45.947 45.100 -0.002 0.000 0.763 389 G HN 0.517 nan 8.290 nan 0.000 0.554 390 A N 0.868 123.653 122.820 -0.058 0.000 2.024 390 A HA -0.050 4.262 4.320 -0.014 0.000 0.220 390 A C 2.266 179.830 177.584 -0.033 0.000 1.164 390 A CA 1.922 53.933 52.037 -0.043 0.000 0.643 390 A CB -0.331 18.613 19.000 -0.092 0.000 0.806 390 A HN 0.436 nan 8.150 nan 0.000 0.451 391 K N -0.899 119.434 120.400 -0.111 0.000 2.147 391 K HA -0.079 4.233 4.320 -0.014 0.000 0.205 391 K C 1.956 178.642 176.600 0.143 0.000 1.049 391 K CA 1.582 57.777 56.287 -0.153 0.000 0.936 391 K CB -0.272 32.122 32.500 -0.177 0.000 0.722 391 K HN 0.541 nan 8.250 nan 0.000 0.446 392 M N 0.506 120.208 119.600 0.170 0.000 2.123 392 M HA -0.122 4.350 4.480 -0.014 0.000 0.263 392 M C 2.106 178.575 176.300 0.282 0.000 1.069 392 M CA 1.498 56.938 55.300 0.234 0.000 1.133 392 M CB -0.264 32.502 32.600 0.275 0.000 1.356 392 M HN 0.087 nan 8.290 nan 0.000 0.415 393 L N -1.406 119.955 121.223 0.229 0.000 2.046 393 L HA -0.238 4.094 4.340 -0.014 0.000 0.208 393 L C 2.535 179.515 176.870 0.183 0.000 1.077 393 L CA 1.513 56.466 54.840 0.188 0.000 0.747 393 L CB -0.843 41.288 42.059 0.120 0.000 0.896 393 L HN 0.263 nan 8.230 nan 0.000 0.432 394 Y N 0.547 120.893 120.300 0.077 0.000 2.163 394 Y HA -0.277 4.265 4.550 -0.013 0.000 0.288 394 Y C 2.563 178.554 175.900 0.153 0.000 1.136 394 Y CA 1.500 59.655 58.100 0.092 0.000 1.147 394 Y CB -0.136 38.344 38.460 0.034 0.000 0.987 394 Y HN 0.098 nan 8.280 nan 0.000 0.509 395 A N -0.339 122.767 122.820 0.477 0.000 1.883 395 A HA -0.245 4.067 4.320 -0.014 0.000 0.217 395 A C 2.046 179.663 177.584 0.056 0.000 1.186 395 A CA 1.942 54.144 52.037 0.276 0.000 0.624 395 A CB -1.550 17.539 19.000 0.148 0.000 0.822 395 A HN 0.706 nan 8.150 nan 0.000 0.444 396 Y N 0.200 120.557 120.300 0.096 0.000 2.242 396 Y HA -0.149 4.393 4.550 -0.014 0.000 0.291 396 Y C 3.055 178.937 175.900 -0.031 0.000 1.137 396 Y CA 1.262 59.377 58.100 0.025 0.000 1.181 396 Y CB -0.058 38.410 38.460 0.014 0.000 0.989 396 Y HN 0.290 nan 8.280 nan 0.000 0.527 397 S N -0.323 115.432 115.700 0.091 0.000 2.382 397 S HA -0.221 4.241 4.470 -0.014 0.000 0.228 397 S C 1.863 176.408 174.600 -0.090 0.000 1.027 397 S CA 1.455 59.637 58.200 -0.030 0.000 0.991 397 S CB -0.205 62.938 63.200 -0.095 0.000 0.823 397 S HN 0.518 nan 8.310 nan 0.000 0.469 398 E N 1.066 121.181 120.200 -0.141 0.000 2.230 398 E HA 0.142 4.483 4.350 -0.014 0.000 0.192 398 E C 0.666 177.235 176.600 -0.052 0.000 0.987 398 E CA 0.160 56.475 56.400 -0.141 0.000 0.841 398 E CB -0.017 29.570 29.700 -0.189 0.000 0.783 398 E HN 0.439 nan 8.360 nan 0.000 0.481 399 A N 0.727 123.539 122.820 -0.013 0.000 2.511 399 A HA 0.072 4.384 4.320 -0.014 0.000 0.242 399 A C 0.924 178.509 177.584 0.002 0.000 1.069 399 A CA 0.678 52.713 52.037 -0.002 0.000 0.763 399 A CB 0.307 19.323 19.000 0.028 0.000 1.001 399 A HN 0.364 nan 8.150 nan 0.000 0.498 400 T N -0.567 113.983 114.554 -0.008 0.000 3.040 400 T HA 0.310 4.652 4.350 -0.014 0.000 0.266 400 T C 0.586 175.294 174.700 0.013 0.000 1.005 400 T CA 0.483 62.583 62.100 -0.002 0.000 0.906 400 T CB -1.213 67.649 68.868 -0.009 0.000 1.082 400 T HN 1.147 nan 8.240 nan 0.000 0.531 401 V N -0.499 119.426 119.914 0.018 0.000 3.376 401 V HA 0.461 4.573 4.120 -0.014 0.000 0.303 401 V C -2.744 173.375 176.094 0.043 0.000 1.100 401 V CA -2.355 59.969 62.300 0.039 0.000 1.126 401 V CB -0.390 31.460 31.823 0.045 0.000 1.085 401 V HN -0.023 nan 8.190 nan 0.000 0.480 402 P HA 0.268 nan 4.420 nan 0.000 0.268 402 P C -0.900 176.407 177.300 0.011 0.000 1.204 402 P CA 0.217 63.331 63.100 0.025 0.000 0.768 402 P CB 0.195 31.958 31.700 0.104 0.000 0.842 403 K N 3.426 123.789 120.400 -0.061 0.000 2.502 403 K HA 0.527 4.839 4.320 -0.014 0.000 0.254 403 K C -0.632 175.912 176.600 -0.093 0.000 0.947 403 K CA -0.386 55.884 56.287 -0.029 0.000 0.834 403 K CB 1.396 33.882 32.500 -0.023 0.000 1.112 403 K HN 0.398 nan 8.250 nan 0.000 0.427 404 I N 2.249 122.801 120.570 -0.030 0.000 2.418 404 I HA 0.280 4.442 4.170 -0.014 0.000 0.287 404 I C -0.459 175.652 176.117 -0.010 0.000 1.008 404 I CA -0.653 60.635 61.300 -0.020 0.000 1.104 404 I CB 2.210 40.253 38.000 0.072 0.000 1.264 404 I HN 0.444 nan 8.210 nan 0.000 0.438 405 T N 5.525 120.049 114.554 -0.050 0.000 2.812 405 T HA 0.493 4.835 4.350 -0.014 0.000 0.282 405 T C -0.409 174.303 174.700 0.020 0.000 0.990 405 T CA -0.472 61.602 62.100 -0.043 0.000 0.960 405 T CB 2.065 70.866 68.868 -0.112 0.000 0.948 405 T HN 0.168 nan 8.240 nan 0.000 0.438 406 V N 3.924 123.858 119.914 0.033 0.000 2.378 406 V HA 0.358 4.470 4.120 -0.014 0.000 0.288 406 V C -0.052 175.997 176.094 -0.075 0.000 1.016 406 V CA -0.821 61.507 62.300 0.047 0.000 0.840 406 V CB 1.748 33.596 31.823 0.040 0.000 0.994 406 V HN 0.718 nan 8.190 nan 0.000 0.431 407 V N 6.925 126.810 119.914 -0.047 0.000 2.353 407 V HA 0.220 4.332 4.120 -0.014 0.000 0.264 407 V C 1.128 177.088 176.094 -0.223 0.000 1.049 407 V CA 0.033 62.282 62.300 -0.085 0.000 0.896 407 V CB 0.899 32.713 31.823 -0.015 0.000 1.025 407 V HN 0.756 nan 8.190 nan 0.000 0.475 408 L N 3.434 124.435 121.223 -0.371 0.000 2.023 408 L HA 0.053 4.385 4.340 -0.014 0.000 0.205 408 L C 1.984 178.737 176.870 -0.196 0.000 1.073 408 L CA 1.529 56.012 54.840 -0.595 0.000 0.745 408 L CB -0.142 41.540 42.059 -0.628 0.000 0.900 408 L HN 0.621 nan 8.230 nan 0.000 0.435 409 R N -1.135 119.306 120.500 -0.099 0.000 2.899 409 R HA 0.252 4.583 4.340 -0.014 0.000 0.095 409 R C -0.435 175.857 176.300 -0.014 0.000 0.792 409 R CA -0.628 55.464 56.100 -0.014 0.000 0.613 409 R CB 0.554 30.867 30.300 0.022 0.000 0.531 409 R HN -0.152 nan 8.270 nan 0.000 0.341 410 K N 0.606 120.983 120.400 -0.038 0.000 2.436 410 K HA 0.337 4.649 4.320 -0.014 0.000 0.275 410 K C -1.019 175.568 176.600 -0.022 0.000 0.999 410 K CA 0.600 56.851 56.287 -0.060 0.000 0.980 410 K CB 1.272 33.581 32.500 -0.318 0.000 0.919 410 K HN 0.468 nan 8.250 nan 0.000 0.484 411 A N 3.695 126.582 122.820 0.112 0.000 3.158 411 A HA 0.242 4.554 4.320 -0.014 0.000 0.302 411 A C -1.671 176.001 177.584 0.148 0.000 1.162 411 A CA -0.691 51.349 52.037 0.005 0.000 0.824 411 A CB 0.199 18.967 19.000 -0.387 0.000 1.322 411 A HN 0.502 nan 8.150 nan 0.000 0.510 412 Y N 0.948 121.211 120.300 -0.061 0.000 2.326 412 Y HA 0.526 5.068 4.550 -0.013 0.000 0.337 412 Y C 1.478 177.410 175.900 0.054 0.000 1.023 412 Y CA 0.309 58.398 58.100 -0.018 0.000 1.143 412 Y CB 1.033 39.482 38.460 -0.018 0.000 1.183 412 Y HN 1.125 nan 8.280 nan 0.000 0.485 413 G N 2.633 111.522 108.800 0.148 0.000 2.632 413 G HA2 -0.370 3.582 3.960 -0.014 0.000 0.322 413 G HA3 -0.370 3.582 3.960 -0.014 0.000 0.322 413 G C 1.456 176.480 174.900 0.207 0.000 1.326 413 G CA 0.567 45.758 45.100 0.151 0.000 0.986 413 G HN 1.104 nan 8.290 nan 0.000 0.541 414 G N -0.305 108.624 108.800 0.214 0.000 2.469 414 G HA2 -0.029 3.923 3.960 -0.014 0.000 0.220 414 G HA3 -0.029 3.923 3.960 -0.014 0.000 0.220 414 G C 2.299 177.373 174.900 0.288 0.000 1.136 414 G CA 2.733 47.989 45.100 0.261 0.000 0.759 414 G HN 1.945 nan 8.290 nan 0.000 0.562 415 S N -0.536 115.271 115.700 0.178 0.000 2.399 415 S HA -0.175 4.287 4.470 -0.014 0.000 0.231 415 S C 2.098 176.703 174.600 0.008 0.000 1.022 415 S CA 1.310 59.409 58.200 -0.168 0.000 0.983 415 S CB -0.631 62.258 63.200 -0.518 0.000 0.803 415 S HN 0.636 nan 8.310 nan 0.000 0.480 416 Y N 2.127 122.413 120.300 -0.024 0.000 2.220 416 Y HA 0.076 4.618 4.550 -0.014 0.000 0.291 416 Y C 2.012 177.893 175.900 -0.031 0.000 1.129 416 Y CA 1.184 59.268 58.100 -0.026 0.000 1.161 416 Y CB -0.238 38.225 38.460 0.005 0.000 0.997 416 Y HN 0.179 nan 8.280 nan 0.000 0.522 417 L N 0.387 121.513 121.223 -0.162 0.000 2.083 417 L HA -0.187 4.145 4.340 -0.014 0.000 0.209 417 L C 2.805 179.588 176.870 -0.145 0.000 1.083 417 L CA 1.024 55.705 54.840 -0.266 0.000 0.752 417 L CB -0.895 41.113 42.059 -0.086 0.000 0.899 417 L HN 0.372 nan 8.230 nan 0.000 0.433 418 A N -0.761 122.063 122.820 0.006 0.000 2.121 418 A HA -0.113 4.199 4.320 -0.014 0.000 0.218 418 A C 1.985 179.598 177.584 0.049 0.000 1.154 418 A CA 1.107 53.211 52.037 0.111 0.000 0.679 418 A CB -0.223 18.918 19.000 0.234 0.000 0.795 418 A HN 0.297 nan 8.150 nan 0.000 0.458 419 M N -1.674 117.861 119.600 -0.109 0.000 2.493 419 M HA 0.177 4.649 4.480 -0.014 0.000 0.244 419 M C 0.419 176.423 176.300 -0.494 0.000 1.182 419 M CA -0.238 54.947 55.300 -0.192 0.000 0.981 419 M CB -1.237 31.313 32.600 -0.084 0.000 1.551 419 M HN 0.517 nan 8.290 nan 0.000 0.476 420 C N 4.121 123.060 119.300 -0.601 0.000 3.106 420 C HA -0.150 4.302 4.460 -0.014 0.000 0.292 420 C C 0.472 175.180 174.990 -0.470 0.000 1.009 420 C CA -0.160 58.462 59.018 -0.660 0.000 2.579 420 C CB -2.124 24.924 27.740 -1.153 0.000 1.535 420 C HN 0.841 nan 8.230 nan 0.000 0.470 421 N N 2.699 121.110 118.700 -0.481 0.000 2.495 421 N HA 0.316 5.048 4.740 -0.014 0.000 0.294 421 N C 1.139 176.496 175.510 -0.256 0.000 1.276 421 N CA 0.015 52.809 53.050 -0.427 0.000 0.973 421 N CB 0.182 38.239 38.487 -0.717 0.000 1.143 421 N HN 0.733 nan 8.380 nan 0.000 0.589 422 R N -0.729 119.669 120.500 -0.170 0.000 2.152 422 R HA -0.095 4.237 4.340 -0.014 0.000 0.232 422 R C 0.437 176.669 176.300 -0.112 0.000 1.117 422 R CA 1.450 57.473 56.100 -0.128 0.000 0.981 422 R CB -0.168 30.080 30.300 -0.086 0.000 0.870 422 R HN 0.570 nan 8.270 nan 0.000 0.451 423 D N 0.216 120.547 120.400 -0.116 0.000 2.219 423 D HA -0.134 4.498 4.640 -0.014 0.000 0.205 423 D C 1.004 177.249 176.300 -0.093 0.000 0.970 423 D CA 0.926 54.872 54.000 -0.090 0.000 0.851 423 D CB 0.179 40.929 40.800 -0.083 0.000 0.943 423 D HN 0.202 nan 8.370 nan 0.000 0.488 424 L N -0.614 120.534 121.223 -0.125 0.000 2.685 424 L HA 0.273 4.605 4.340 -0.014 0.000 0.233 424 L C 1.400 178.221 176.870 -0.081 0.000 1.173 424 L CA 0.234 55.017 54.840 -0.095 0.000 0.961 424 L CB 0.441 42.437 42.059 -0.105 0.000 1.217 424 L HN 0.082 nan 8.230 nan 0.000 0.478 425 G N -1.204 107.540 108.800 -0.094 0.000 2.144 425 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.218 425 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.218 425 G C 0.520 175.348 174.900 -0.119 0.000 0.988 425 G CA -0.134 44.915 45.100 -0.085 0.000 0.659 425 G HN 0.580 nan 8.290 nan 0.000 0.522 426 A N 0.263 122.988 122.820 -0.157 0.000 2.540 426 A HA 0.479 4.790 4.320 -0.014 0.000 0.239 426 A C 1.216 178.666 177.584 -0.224 0.000 1.061 426 A CA 0.959 52.882 52.037 -0.190 0.000 0.758 426 A CB 0.266 19.143 19.000 -0.205 0.000 0.991 426 A HN 0.273 nan 8.150 nan 0.000 0.502 427 D N 0.853 121.058 120.400 -0.325 0.000 2.289 427 D HA 0.250 4.882 4.640 -0.014 0.000 0.207 427 D C 0.548 176.584 176.300 -0.441 0.000 0.966 427 D CA 1.639 55.314 54.000 -0.542 0.000 0.868 427 D CB 0.276 40.383 40.800 -1.154 0.000 0.943 427 D HN 0.701 nan 8.370 nan 0.000 0.514 428 A N 0.460 123.079 122.820 -0.335 0.000 2.488 428 A HA 0.523 4.835 4.320 -0.014 0.000 0.295 428 A C -1.205 176.121 177.584 -0.429 0.000 1.045 428 A CA -0.532 51.302 52.037 -0.337 0.000 0.703 428 A CB 1.882 20.755 19.000 -0.212 0.000 1.271 428 A HN -0.096 nan 8.150 nan 0.000 0.400 429 V N 2.624 122.212 119.914 -0.543 0.000 2.577 429 V HA 0.536 4.648 4.120 -0.014 0.000 0.303 429 V C -1.355 174.422 176.094 -0.530 0.000 1.042 429 V CA -0.410 61.652 62.300 -0.396 0.000 0.872 429 V CB 1.282 32.998 31.823 -0.177 0.000 0.998 429 V HN 0.808 nan 8.190 nan 0.000 0.423 430 Y N 2.143 122.471 120.300 0.046 0.000 2.429 430 Y HA 0.805 5.347 4.550 -0.014 0.000 0.342 430 Y C 0.362 176.310 175.900 0.080 0.000 1.004 430 Y CA -0.844 57.298 58.100 0.071 0.000 1.075 430 Y CB 2.181 40.703 38.460 0.104 0.000 1.214 430 Y HN 0.699 nan 8.280 nan 0.000 0.455 431 A N 2.278 125.241 122.820 0.237 0.000 2.318 431 A HA 0.592 4.904 4.320 -0.014 0.000 0.324 431 A C -1.447 176.299 177.584 0.270 0.000 1.170 431 A CA -0.642 51.496 52.037 0.169 0.000 0.810 431 A CB 0.465 19.494 19.000 0.047 0.000 1.198 431 A HN 0.726 nan 8.150 nan 0.000 0.484 432 W N 2.265 123.558 121.300 -0.012 0.000 2.086 432 W HA 0.427 5.079 4.660 -0.013 0.000 0.355 432 W C -1.853 174.627 176.519 -0.065 0.000 1.313 432 W CA -1.429 55.897 57.345 -0.033 0.000 1.358 432 W CB 0.068 29.510 29.460 -0.030 0.000 1.166 432 W HN 0.505 nan 8.180 nan 0.000 0.630 433 P HA -0.135 nan 4.420 nan 0.000 0.226 433 P C 1.083 178.425 177.300 0.070 0.000 1.153 433 P CA 1.801 64.914 63.100 0.021 0.000 0.777 433 P CB 0.115 31.813 31.700 -0.003 0.000 0.794 434 S N -1.852 113.939 115.700 0.152 0.000 2.575 434 S HA 0.324 4.786 4.470 -0.014 0.000 0.215 434 S C 1.078 175.738 174.600 0.099 0.000 0.966 434 S CA -0.312 57.966 58.200 0.130 0.000 0.911 434 S CB -0.737 62.562 63.200 0.164 0.000 0.780 434 S HN 0.099 nan 8.310 nan 0.000 0.514 435 A N 1.717 124.592 122.820 0.092 0.000 2.565 435 A HA 0.234 4.546 4.320 -0.014 0.000 0.237 435 A C 0.447 178.042 177.584 0.019 0.000 1.053 435 A CA 0.133 52.191 52.037 0.034 0.000 0.755 435 A CB -0.066 18.944 19.000 0.016 0.000 0.980 435 A HN 0.531 nan 8.150 nan 0.000 0.506 436 E N 2.678 122.888 120.200 0.017 0.000 3.666 436 E HA 0.310 4.652 4.350 -0.014 0.000 0.230 436 E C -1.113 175.497 176.600 0.017 0.000 1.235 436 E CA -0.206 56.230 56.400 0.060 0.000 1.096 436 E CB 0.270 30.067 29.700 0.162 0.000 1.287 436 E HN 0.710 nan 8.360 nan 0.000 0.406 437 I N 2.270 122.758 120.570 -0.136 0.000 2.436 437 I HA 0.276 4.438 4.170 -0.014 0.000 0.289 437 I C 0.228 176.192 176.117 -0.255 0.000 1.083 437 I CA 0.173 61.268 61.300 -0.341 0.000 1.372 437 I CB 0.852 38.572 38.000 -0.467 0.000 1.408 437 I HN 0.302 nan 8.210 nan 0.000 0.516 438 A N 5.281 127.913 122.820 -0.314 0.000 2.572 438 A HA 0.446 4.758 4.320 -0.014 0.000 0.295 438 A C 0.214 177.621 177.584 -0.295 0.000 1.072 438 A CA -0.506 51.325 52.037 -0.343 0.000 0.691 438 A CB 1.703 20.364 19.000 -0.566 0.000 1.291 438 A HN 0.444 nan 8.150 nan 0.000 0.404 439 V N 1.365 121.155 119.914 -0.208 0.000 2.548 439 V HA 0.153 4.264 4.120 -0.014 0.000 0.249 439 V C 0.622 176.639 176.094 -0.128 0.000 1.055 439 V CA 2.706 64.931 62.300 -0.125 0.000 1.065 439 V CB -0.667 31.083 31.823 -0.122 0.000 0.681 439 V HN 0.983 nan 8.190 nan 0.000 0.462 440 M N -2.355 117.119 119.600 -0.211 0.000 2.790 440 M HA 0.535 5.007 4.480 -0.014 0.000 0.272 440 M C -0.132 175.987 176.300 -0.302 0.000 1.168 440 M CA -0.220 54.957 55.300 -0.205 0.000 0.829 440 M CB 1.042 33.595 32.600 -0.077 0.000 1.675 440 M HN 0.002 nan 8.290 nan 0.000 0.505 441 G N 0.665 109.382 108.800 -0.139 0.000 2.353 441 G HA2 0.396 4.348 3.960 -0.014 0.000 0.239 441 G HA3 0.396 4.348 3.960 -0.014 0.000 0.239 441 G C 0.850 175.747 174.900 -0.006 0.000 1.295 441 G CA 0.105 45.221 45.100 0.026 0.000 0.884 441 G HN 1.098 nan 8.290 nan 0.000 0.537 442 A N 1.521 124.397 122.820 0.093 0.000 1.948 442 A HA -0.144 4.168 4.320 -0.014 0.000 0.220 442 A C 2.084 179.657 177.584 -0.019 0.000 1.177 442 A CA 2.106 54.221 52.037 0.130 0.000 0.636 442 A CB -0.418 18.753 19.000 0.285 0.000 0.815 442 A HN 0.822 nan 8.150 nan 0.000 0.449 443 E N -0.720 119.499 120.200 0.031 0.000 2.051 443 E HA -0.118 4.223 4.350 -0.014 0.000 0.192 443 E C 2.068 178.650 176.600 -0.030 0.000 0.991 443 E CA 1.142 57.552 56.400 0.017 0.000 0.799 443 E CB -0.435 29.290 29.700 0.042 0.000 0.748 443 E HN 0.504 nan 8.360 nan 0.000 0.449 444 G N 0.370 109.145 108.800 -0.042 0.000 2.403 444 G HA2 -0.167 3.785 3.960 -0.014 0.000 0.216 444 G HA3 -0.167 3.785 3.960 -0.014 0.000 0.216 444 G C 1.591 176.403 174.900 -0.147 0.000 1.154 444 G CA 0.757 45.819 45.100 -0.064 0.000 0.784 444 G HN 0.410 nan 8.290 nan 0.000 0.538 445 A N 1.534 124.190 122.820 -0.273 0.000 1.845 445 A HA 0.226 4.538 4.320 -0.014 0.000 0.215 445 A C 2.870 180.195 177.584 -0.432 0.000 1.195 445 A CA 2.488 54.229 52.037 -0.494 0.000 0.616 445 A CB -1.130 17.190 19.000 -1.133 0.000 0.832 445 A HN 0.837 nan 8.150 nan 0.000 0.443 446 A N 0.211 122.827 122.820 -0.341 0.000 1.884 446 A HA -0.279 4.033 4.320 -0.014 0.000 0.219 446 A C 1.870 179.450 177.584 -0.006 0.000 1.197 446 A CA 1.952 53.980 52.037 -0.015 0.000 0.637 446 A CB -0.940 18.157 19.000 0.161 0.000 0.827 446 A HN 0.577 nan 8.150 nan 0.000 0.450 447 N N -0.415 118.269 118.700 -0.028 0.000 2.586 447 N HA -0.102 4.630 4.740 -0.014 0.000 0.191 447 N C 1.315 176.797 175.510 -0.046 0.000 1.085 447 N CA 1.457 54.498 53.050 -0.014 0.000 0.921 447 N CB -0.040 38.436 38.487 -0.017 0.000 0.954 447 N HN 0.393 nan 8.380 nan 0.000 0.448 448 V N 0.428 120.277 119.914 -0.109 0.000 2.911 448 V HA 0.029 4.141 4.120 -0.014 0.000 0.237 448 V C 2.029 178.026 176.094 -0.163 0.000 1.156 448 V CA 0.380 62.609 62.300 -0.119 0.000 1.180 448 V CB -0.009 31.735 31.823 -0.132 0.000 0.932 448 V HN 0.200 nan 8.190 nan 0.000 0.483 449 I N -3.261 117.127 120.570 -0.304 0.000 3.226 449 I HA 0.146 4.308 4.170 -0.014 0.000 0.277 449 I C 1.386 177.203 176.117 -0.500 0.000 1.243 449 I CA 1.547 62.570 61.300 -0.461 0.000 1.459 449 I CB -0.111 37.471 38.000 -0.696 0.000 1.093 449 I HN 0.199 nan 8.210 nan 0.000 0.453 450 F N 2.021 121.964 119.950 -0.011 0.000 2.805 450 F HA 0.371 4.890 4.527 -0.014 0.000 0.317 450 F C 2.030 177.827 175.800 -0.005 0.000 1.146 450 F CA -0.834 57.166 58.000 0.000 0.000 1.265 450 F CB 0.072 39.076 39.000 0.007 0.000 0.992 450 F HN -0.068 nan 8.300 nan 0.000 0.511 451 R N 1.646 122.208 120.500 0.105 0.000 2.088 451 R HA -0.197 4.135 4.340 -0.014 0.000 0.232 451 R C 1.949 178.292 176.300 0.071 0.000 1.136 451 R CA 1.997 58.138 56.100 0.067 0.000 0.926 451 R CB -0.889 29.425 30.300 0.023 0.000 0.837 451 R HN 0.292 nan 8.270 nan 0.000 0.429 452 K N 0.852 121.290 120.400 0.063 0.000 2.097 452 K HA -0.122 4.190 4.320 -0.014 0.000 0.206 452 K C 1.852 178.490 176.600 0.064 0.000 1.049 452 K CA 1.530 57.849 56.287 0.053 0.000 0.933 452 K CB -0.240 32.286 32.500 0.044 0.000 0.717 452 K HN 0.330 nan 8.250 nan 0.000 0.442 453 E N 1.508 121.768 120.200 0.100 0.000 2.160 453 E HA -0.144 4.198 4.350 -0.014 0.000 0.195 453 E C 2.205 178.833 176.600 0.048 0.000 0.991 453 E CA 1.043 57.493 56.400 0.083 0.000 0.810 453 E CB -0.477 29.300 29.700 0.128 0.000 0.742 453 E HN 0.484 nan 8.360 nan 0.000 0.466 454 I N 1.263 121.873 120.570 0.066 0.000 2.333 454 I HA -0.178 3.983 4.170 -0.014 0.000 0.246 454 I C 2.722 178.855 176.117 0.027 0.000 1.106 454 I CA 0.753 62.076 61.300 0.038 0.000 1.411 454 I CB -0.243 37.791 38.000 0.057 0.000 1.082 454 I HN 0.058 nan 8.210 nan 0.000 0.420 455 K N 2.366 122.785 120.400 0.033 0.000 1.977 455 K HA -0.173 4.139 4.320 -0.014 0.000 0.218 455 K C 1.227 177.837 176.600 0.017 0.000 1.051 455 K CA 1.833 58.133 56.287 0.023 0.000 0.953 455 K CB -0.262 32.252 32.500 0.024 0.000 0.727 455 K HN 0.222 nan 8.250 nan 0.000 0.445 456 A N 0.496 123.327 122.820 0.018 0.000 3.030 456 A HA 0.383 4.695 4.320 -0.014 0.000 0.273 456 A C 0.460 178.049 177.584 0.008 0.000 1.841 456 A CA 0.622 52.667 52.037 0.013 0.000 1.479 456 A CB -0.536 18.473 19.000 0.015 0.000 1.048 456 A HN 0.548 nan 8.150 nan 0.000 0.612 457 A N 0.640 123.463 122.820 0.005 0.000 2.664 457 A HA 0.368 4.680 4.320 -0.014 0.000 0.222 457 A C 0.668 178.251 177.584 -0.002 0.000 1.320 457 A CA 0.690 52.726 52.037 -0.001 0.000 1.029 457 A CB 0.282 19.279 19.000 -0.005 0.000 1.318 457 A HN 0.542 nan 8.150 nan 0.000 0.589 458 D N -0.572 119.828 120.400 0.001 0.000 3.028 458 D HA -0.220 4.412 4.640 -0.014 0.000 0.211 458 D C -0.066 176.233 176.300 -0.001 0.000 1.136 458 D CA 2.079 56.079 54.000 0.000 0.000 0.987 458 D CB -0.499 40.300 40.800 -0.001 0.000 1.128 458 D HN 0.632 nan 8.370 nan 0.000 0.406 459 D N -2.103 118.296 120.400 -0.001 0.000 3.629 459 D HA 0.167 4.799 4.640 -0.014 0.000 0.306 459 D C -2.080 174.219 176.300 -0.002 0.000 1.431 459 D CA -0.761 53.238 54.000 -0.002 0.000 0.748 459 D CB 0.538 41.335 40.800 -0.004 0.000 1.315 459 D HN -0.116 nan 8.370 nan 0.000 0.667 460 P HA -0.137 nan 4.420 nan 0.000 0.218 460 P C 0.804 178.106 177.300 0.004 0.000 1.146 460 P CA 1.039 64.141 63.100 0.004 0.000 0.820 460 P CB 0.323 32.029 31.700 0.009 0.000 0.778 461 D N -0.694 119.708 120.400 0.003 0.000 2.084 461 D HA -0.135 4.497 4.640 -0.014 0.000 0.194 461 D C 2.005 178.306 176.300 0.001 0.000 0.990 461 D CA 1.761 55.763 54.000 0.004 0.000 0.826 461 D CB -0.950 39.852 40.800 0.004 0.000 0.971 461 D HN 0.086 nan 8.370 nan 0.000 0.453 462 A N 0.021 122.839 122.820 -0.003 0.000 2.066 462 A HA -0.054 4.258 4.320 -0.014 0.000 0.218 462 A C 2.017 179.592 177.584 -0.015 0.000 1.157 462 A CA 1.085 53.118 52.037 -0.008 0.000 0.670 462 A CB -0.336 18.659 19.000 -0.009 0.000 0.804 462 A HN 0.161 nan 8.150 nan 0.000 0.453 463 M N -0.214 119.376 119.600 -0.016 0.000 2.160 463 M HA 0.052 4.524 4.480 -0.014 0.000 0.264 463 M C 2.022 178.305 176.300 -0.029 0.000 1.073 463 M CA 1.693 56.974 55.300 -0.031 0.000 1.142 463 M CB -0.501 32.084 32.600 -0.025 0.000 1.358 463 M HN 0.419 nan 8.290 nan 0.000 0.422 464 R N -0.075 120.422 120.500 -0.004 0.000 2.080 464 R HA -0.157 4.175 4.340 -0.014 0.000 0.236 464 R C 2.022 178.331 176.300 0.014 0.000 1.137 464 R CA 2.045 58.153 56.100 0.014 0.000 0.943 464 R CB -0.732 29.581 30.300 0.021 0.000 0.846 464 R HN 0.474 nan 8.270 nan 0.000 0.431 465 A N 1.052 123.878 122.820 0.010 0.000 1.948 465 A HA -0.221 4.091 4.320 -0.014 0.000 0.220 465 A C 2.107 179.695 177.584 0.007 0.000 1.177 465 A CA 1.711 53.757 52.037 0.014 0.000 0.636 465 A CB -0.623 18.383 19.000 0.010 0.000 0.815 465 A HN 0.551 nan 8.150 nan 0.000 0.449 466 E N -0.023 120.167 120.200 -0.017 0.000 2.028 466 E HA -0.182 4.160 4.350 -0.014 0.000 0.191 466 E C 1.758 178.325 176.600 -0.056 0.000 0.988 466 E CA 1.137 57.514 56.400 -0.039 0.000 0.799 466 E CB -0.166 29.497 29.700 -0.062 0.000 0.755 466 E HN 0.360 nan 8.360 nan 0.000 0.447 467 K N 0.671 121.014 120.400 -0.095 0.000 2.097 467 K HA -0.066 4.246 4.320 -0.014 0.000 0.206 467 K C 2.323 178.970 176.600 0.078 0.000 1.049 467 K CA 0.632 56.829 56.287 -0.149 0.000 0.933 467 K CB -0.459 31.889 32.500 -0.254 0.000 0.717 467 K HN 0.294 nan 8.250 nan 0.000 0.442 468 I N 0.705 121.330 120.570 0.091 0.000 2.179 468 I HA -0.281 3.881 4.170 -0.014 0.000 0.242 468 I C 2.513 178.722 176.117 0.152 0.000 1.088 468 I CA 1.313 62.695 61.300 0.136 0.000 1.357 468 I CB -0.214 37.838 38.000 0.087 0.000 1.051 468 I HN 0.227 nan 8.210 nan 0.000 0.409 469 E N 1.208 121.461 120.200 0.088 0.000 2.106 469 E HA -0.277 4.065 4.350 -0.014 0.000 0.192 469 E C 2.077 178.720 176.600 0.072 0.000 0.984 469 E CA 1.388 57.831 56.400 0.071 0.000 0.806 469 E CB -0.042 29.678 29.700 0.033 0.000 0.750 469 E HN 0.368 nan 8.360 nan 0.000 0.458 470 E N -1.038 119.198 120.200 0.060 0.000 2.077 470 E HA -0.235 4.107 4.350 -0.014 0.000 0.193 470 E C 1.751 178.408 176.600 0.096 0.000 0.989 470 E CA 1.164 57.587 56.400 0.039 0.000 0.800 470 E CB -0.198 29.495 29.700 -0.012 0.000 0.746 470 E HN 0.416 nan 8.360 nan 0.000 0.452 471 Y N 1.157 121.517 120.300 0.099 0.000 2.163 471 Y HA -0.261 4.280 4.550 -0.014 0.000 0.288 471 Y C 2.497 178.468 175.900 0.118 0.000 1.136 471 Y CA 2.187 60.385 58.100 0.163 0.000 1.147 471 Y CB -0.314 38.284 38.460 0.230 0.000 0.987 471 Y HN 0.059 nan 8.280 nan 0.000 0.509 472 Q N 0.701 120.642 119.800 0.235 0.000 2.077 472 Q HA -0.234 4.098 4.340 -0.014 0.000 0.206 472 Q C 1.654 177.674 176.000 0.032 0.000 0.989 472 Q CA 2.443 58.330 55.803 0.139 0.000 0.853 472 Q CB -0.419 28.401 28.738 0.137 0.000 0.907 472 Q HN 0.470 nan 8.270 nan 0.000 0.418 473 N N -0.570 118.132 118.700 0.002 0.000 2.409 473 N HA -0.015 4.717 4.740 -0.014 0.000 0.179 473 N C 1.245 176.683 175.510 -0.120 0.000 1.032 473 N CA 1.010 54.040 53.050 -0.033 0.000 0.898 473 N CB -0.156 38.315 38.487 -0.026 0.000 0.971 473 N HN 0.400 nan 8.380 nan 0.000 0.441 474 A N -0.453 122.225 122.820 -0.237 0.000 2.016 474 A HA 0.106 4.418 4.320 -0.014 0.000 0.217 474 A C 1.265 178.440 177.584 -0.681 0.000 1.162 474 A CA 0.892 52.630 52.037 -0.498 0.000 0.662 474 A CB -0.076 18.517 19.000 -0.678 0.000 0.812 474 A HN 0.156 nan 8.150 nan 0.000 0.450 475 F N -1.482 118.322 119.950 -0.243 0.000 2.658 475 F HA 0.189 4.708 4.527 -0.013 0.000 0.293 475 F C 0.803 176.512 175.800 -0.152 0.000 0.986 475 F CA -0.174 57.688 58.000 -0.231 0.000 1.182 475 F CB -0.033 38.729 39.000 -0.395 0.000 0.965 475 F HN 0.043 nan 8.300 nan 0.000 0.659 476 N N 0.665 119.402 118.700 0.062 0.000 2.362 476 N HA 0.047 4.778 4.740 -0.014 0.000 0.211 476 N C 0.329 175.865 175.510 0.042 0.000 1.170 476 N CA 0.408 53.480 53.050 0.036 0.000 0.828 476 N CB -0.440 38.073 38.487 0.043 0.000 1.034 476 N HN 0.269 nan 8.380 nan 0.000 0.475 477 T N -2.714 111.871 114.554 0.051 0.000 2.945 477 T HA 0.355 4.697 4.350 -0.014 0.000 0.286 477 T C -1.739 172.975 174.700 0.024 0.000 1.025 477 T CA -1.907 60.236 62.100 0.071 0.000 1.039 477 T CB 2.786 71.743 68.868 0.148 0.000 1.068 477 T HN -0.199 nan 8.240 nan 0.000 0.497 478 P HA -0.080 nan 4.420 nan 0.000 0.222 478 P C 0.816 177.989 177.300 -0.212 0.000 1.147 478 P CA 1.063 64.063 63.100 -0.167 0.000 0.790 478 P CB -0.155 31.390 31.700 -0.258 0.000 0.780 479 Y N -0.266 120.048 120.300 0.025 0.000 2.293 479 Y HA -0.106 4.436 4.550 -0.013 0.000 0.291 479 Y C 2.603 178.511 175.900 0.014 0.000 1.137 479 Y CA 0.640 58.751 58.100 0.018 0.000 1.202 479 Y CB -1.065 37.400 38.460 0.008 0.000 0.990 479 Y HN -0.240 nan 8.280 nan 0.000 0.537 480 V N -0.550 119.443 119.914 0.132 0.000 2.488 480 V HA -0.231 3.881 4.120 -0.014 0.000 0.246 480 V C 2.457 178.593 176.094 0.069 0.000 1.046 480 V CA 1.432 63.784 62.300 0.086 0.000 1.053 480 V CB -1.138 30.725 31.823 0.067 0.000 0.679 480 V HN 0.430 nan 8.190 nan 0.000 0.458 481 A N 0.310 123.153 122.820 0.039 0.000 1.902 481 A HA -0.128 4.184 4.320 -0.014 0.000 0.217 481 A C 2.405 180.006 177.584 0.027 0.000 1.181 481 A CA 2.142 54.192 52.037 0.021 0.000 0.623 481 A CB -0.742 18.247 19.000 -0.019 0.000 0.818 481 A HN 0.553 nan 8.150 nan 0.000 0.443 482 A N -0.290 122.542 122.820 0.020 0.000 1.930 482 A HA 0.229 4.541 4.320 -0.014 0.000 0.217 482 A C 2.474 180.090 177.584 0.053 0.000 1.175 482 A CA 1.832 53.887 52.037 0.031 0.000 0.627 482 A CB -0.933 18.081 19.000 0.023 0.000 0.815 482 A HN 1.045 nan 8.150 nan 0.000 0.443 483 A N -0.403 122.458 122.820 0.069 0.000 1.940 483 A HA -0.153 4.159 4.320 -0.014 0.000 0.219 483 A C 2.072 179.687 177.584 0.051 0.000 1.176 483 A CA 1.425 53.500 52.037 0.064 0.000 0.631 483 A CB -0.363 18.676 19.000 0.065 0.000 0.814 483 A HN 0.347 nan 8.150 nan 0.000 0.446 484 R N -1.334 119.198 120.500 0.053 0.000 2.299 484 R HA 0.101 4.433 4.340 -0.014 0.000 0.197 484 R C 1.403 177.726 176.300 0.038 0.000 0.971 484 R CA 0.754 56.883 56.100 0.049 0.000 1.030 484 R CB -0.770 29.565 30.300 0.059 0.000 0.932 484 R HN 0.895 nan 8.270 nan 0.000 0.477 485 G N 0.938 109.758 108.800 0.034 0.000 2.159 485 G HA2 -0.332 3.620 3.960 -0.014 0.000 0.256 485 G HA3 -0.332 3.620 3.960 -0.014 0.000 0.256 485 G C 0.820 175.730 174.900 0.017 0.000 0.977 485 G CA 0.491 45.606 45.100 0.024 0.000 0.652 485 G HN 0.394 nan 8.290 nan 0.000 0.531 486 Q N -0.673 119.145 119.800 0.029 0.000 2.297 486 Q HA 0.214 4.546 4.340 -0.014 0.000 0.204 486 Q C 1.352 177.369 176.000 0.027 0.000 0.962 486 Q CA 1.468 57.297 55.803 0.043 0.000 0.879 486 Q CB 0.237 29.023 28.738 0.080 0.000 0.947 486 Q HN 1.119 nan 8.270 nan 0.000 0.462 487 V N -3.237 116.682 119.914 0.008 0.000 2.914 487 V HA 0.285 4.397 4.120 -0.014 0.000 0.314 487 V C -0.303 175.774 176.094 -0.028 0.000 1.084 487 V CA -0.850 61.437 62.300 -0.022 0.000 0.963 487 V CB 2.038 33.862 31.823 0.002 0.000 1.025 487 V HN -0.188 nan 8.190 nan 0.000 0.432 488 D N 1.070 121.420 120.400 -0.083 0.000 2.183 488 D HA 0.151 4.782 4.640 -0.014 0.000 0.203 488 D C 0.260 176.599 176.300 0.066 0.000 0.969 488 D CA 2.008 55.987 54.000 -0.034 0.000 0.842 488 D CB 0.179 40.908 40.800 -0.117 0.000 0.957 488 D HN 0.874 nan 8.370 nan 0.000 0.484 489 D N -1.935 118.534 120.400 0.116 0.000 2.694 489 D HA 0.167 4.799 4.640 -0.014 0.000 0.260 489 D C -1.627 174.756 176.300 0.138 0.000 1.250 489 D CA -0.610 53.480 54.000 0.150 0.000 0.763 489 D CB 1.500 42.436 40.800 0.227 0.000 1.311 489 D HN -0.309 nan 8.370 nan 0.000 0.420 490 V N 2.567 122.516 119.914 0.058 0.000 2.394 490 V HA 0.576 4.688 4.120 -0.014 0.000 0.282 490 V C 0.411 176.522 176.094 0.027 0.000 1.031 490 V CA -0.542 61.752 62.300 -0.010 0.000 0.881 490 V CB 0.885 32.584 31.823 -0.206 0.000 0.982 490 V HN 0.494 nan 8.190 nan 0.000 0.451 491 I N 0.461 121.056 120.570 0.041 0.000 2.957 491 I HA 0.702 4.864 4.170 -0.014 0.000 0.310 491 I C -0.580 175.456 176.117 -0.135 0.000 1.063 491 I CA -0.871 60.414 61.300 -0.025 0.000 1.033 491 I CB 2.117 40.100 38.000 -0.028 0.000 1.230 491 I HN 0.451 nan 8.210 nan 0.000 0.447 492 D N 4.086 124.381 120.400 -0.175 0.000 2.348 492 D HA 0.292 4.924 4.640 -0.014 0.000 0.253 492 D C -1.855 174.182 176.300 -0.440 0.000 1.161 492 D CA -2.245 51.598 54.000 -0.261 0.000 0.876 492 D CB 1.719 42.412 40.800 -0.178 0.000 1.160 492 D HN 0.298 nan 8.370 nan 0.000 0.459 493 P HA -0.170 nan 4.420 nan 0.000 0.217 493 P C 0.932 177.889 177.300 -0.571 0.000 1.151 493 P CA 1.844 64.172 63.100 -1.287 0.000 0.849 493 P CB 0.123 30.727 31.700 -1.828 0.000 0.787 494 A N -0.435 122.155 122.820 -0.383 0.000 2.076 494 A HA -0.192 4.120 4.320 -0.014 0.000 0.220 494 A C 1.657 179.155 177.584 -0.145 0.000 1.160 494 A CA 1.765 53.677 52.037 -0.209 0.000 0.653 494 A CB -1.058 17.845 19.000 -0.163 0.000 0.801 494 A HN 0.134 nan 8.150 nan 0.000 0.455 495 D N -1.071 119.232 120.400 -0.162 0.000 2.328 495 D HA 0.036 4.668 4.640 -0.014 0.000 0.221 495 D C 1.379 177.622 176.300 -0.095 0.000 1.072 495 D CA 0.662 54.592 54.000 -0.118 0.000 0.850 495 D CB -0.117 40.607 40.800 -0.128 0.000 0.922 495 D HN 0.330 nan 8.370 nan 0.000 0.516 496 T N 0.824 115.354 114.554 -0.041 0.000 2.653 496 T HA -0.245 4.097 4.350 -0.014 0.000 0.268 496 T C 1.953 176.664 174.700 0.018 0.000 1.035 496 T CA 1.223 63.360 62.100 0.062 0.000 1.154 496 T CB 0.059 69.090 68.868 0.272 0.000 0.862 496 T HN 0.227 nan 8.240 nan 0.000 0.441 497 R N 0.798 121.304 120.500 0.011 0.000 2.073 497 R HA -0.075 4.257 4.340 -0.014 0.000 0.234 497 R C 2.636 178.921 176.300 -0.025 0.000 1.134 497 R CA 1.629 57.728 56.100 -0.002 0.000 0.952 497 R CB -0.185 30.107 30.300 -0.014 0.000 0.850 497 R HN 0.305 nan 8.270 nan 0.000 0.433 498 R N 0.318 120.791 120.500 -0.046 0.000 2.081 498 R HA -0.111 4.220 4.340 -0.014 0.000 0.235 498 R C 1.843 178.102 176.300 -0.068 0.000 1.131 498 R CA 1.458 57.527 56.100 -0.051 0.000 0.960 498 R CB 0.032 30.298 30.300 -0.058 0.000 0.856 498 R HN 0.059 nan 8.270 nan 0.000 0.436 499 K N 0.673 120.988 120.400 -0.142 0.000 2.057 499 K HA -0.112 4.200 4.320 -0.014 0.000 0.207 499 K C 2.103 178.636 176.600 -0.111 0.000 1.049 499 K CA 1.380 57.495 56.287 -0.286 0.000 0.931 499 K CB -0.314 31.778 32.500 -0.680 0.000 0.714 499 K HN 0.331 nan 8.250 nan 0.000 0.440 500 I N 0.877 121.434 120.570 -0.021 0.000 2.202 500 I HA -0.245 3.917 4.170 -0.014 0.000 0.242 500 I C 2.444 178.617 176.117 0.094 0.000 1.091 500 I CA 1.106 62.465 61.300 0.098 0.000 1.368 500 I CB -0.421 37.633 38.000 0.090 0.000 1.058 500 I HN 0.038 nan 8.210 nan 0.000 0.410 501 A N -0.116 122.732 122.820 0.047 0.000 1.908 501 A HA -0.258 4.053 4.320 -0.014 0.000 0.218 501 A C 2.502 180.127 177.584 0.069 0.000 1.181 501 A CA 2.330 54.394 52.037 0.044 0.000 0.627 501 A CB -0.825 18.181 19.000 0.009 0.000 0.818 501 A HN 0.412 nan 8.150 nan 0.000 0.445 502 S N -0.543 115.195 115.700 0.063 0.000 2.368 502 S HA -0.011 4.450 4.470 -0.014 0.000 0.224 502 S C 2.169 176.852 174.600 0.139 0.000 1.029 502 S CA 1.536 59.783 58.200 0.079 0.000 0.988 502 S CB -0.468 62.765 63.200 0.055 0.000 0.838 502 S HN 0.815 nan 8.310 nan 0.000 0.462 503 A N 1.361 124.306 122.820 0.207 0.000 1.898 503 A HA 0.090 4.402 4.320 -0.014 0.000 0.216 503 A C 2.213 179.990 177.584 0.322 0.000 1.181 503 A CA 1.328 53.561 52.037 0.326 0.000 0.620 503 A CB -0.793 18.434 19.000 0.377 0.000 0.819 503 A HN 0.569 nan 8.150 nan 0.000 0.442 504 L N -0.763 120.592 121.223 0.220 0.000 2.046 504 L HA -0.207 4.125 4.340 -0.014 0.000 0.208 504 L C 2.683 179.661 176.870 0.181 0.000 1.077 504 L CA 1.739 56.697 54.840 0.197 0.000 0.747 504 L CB -0.422 41.719 42.059 0.137 0.000 0.896 504 L HN 0.501 nan 8.230 nan 0.000 0.432 505 E N 0.453 120.737 120.200 0.140 0.000 2.051 505 E HA -0.289 4.053 4.350 -0.014 0.000 0.192 505 E C 2.068 178.710 176.600 0.069 0.000 0.991 505 E CA 1.713 58.179 56.400 0.110 0.000 0.799 505 E CB -0.237 29.514 29.700 0.085 0.000 0.748 505 E HN 0.242 nan 8.360 nan 0.000 0.449 506 M N -0.705 118.915 119.600 0.032 0.000 2.159 506 M HA -0.075 4.396 4.480 -0.014 0.000 0.263 506 M C 1.102 177.258 176.300 -0.241 0.000 1.063 506 M CA 1.563 56.787 55.300 -0.126 0.000 1.110 506 M CB -0.364 32.103 32.600 -0.222 0.000 1.374 506 M HN 0.204 nan 8.290 nan 0.000 0.411 507 Y N -0.240 120.102 120.300 0.069 0.000 2.471 507 Y HA 0.385 4.927 4.550 -0.013 0.000 0.286 507 Y C 2.036 177.978 175.900 0.070 0.000 1.188 507 Y CA 0.367 58.505 58.100 0.063 0.000 1.286 507 Y CB -0.998 37.499 38.460 0.061 0.000 1.072 507 Y HN 0.345 nan 8.280 nan 0.000 0.517 508 A N -0.293 122.617 122.820 0.150 0.000 2.178 508 A HA -0.144 4.167 4.320 -0.014 0.000 0.218 508 A C 1.928 179.573 177.584 0.101 0.000 1.157 508 A CA 1.881 54.004 52.037 0.142 0.000 0.689 508 A CB -0.816 18.269 19.000 0.142 0.000 0.787 508 A HN 0.390 nan 8.150 nan 0.000 0.465 509 T N -3.008 111.587 114.554 0.068 0.000 3.174 509 T HA 0.260 4.602 4.350 -0.014 0.000 0.269 509 T C 0.390 175.126 174.700 0.060 0.000 1.017 509 T CA -0.256 61.872 62.100 0.047 0.000 0.899 509 T CB -0.289 68.587 68.868 0.014 0.000 1.077 509 T HN 0.391 nan 8.240 nan 0.000 0.552 510 K N 2.286 122.753 120.400 0.111 0.000 2.484 510 K HA 0.067 4.379 4.320 -0.014 0.000 0.280 510 K C -0.550 176.105 176.600 0.091 0.000 1.013 510 K CA -0.066 56.307 56.287 0.145 0.000 1.029 510 K CB 0.356 32.999 32.500 0.238 0.000 0.902 510 K HN 0.079 nan 8.250 nan 0.000 0.481 511 R N 4.329 124.872 120.500 0.071 0.000 2.467 511 R HA 0.152 4.484 4.340 -0.014 0.000 0.299 511 R C -1.065 175.260 176.300 0.040 0.000 1.120 511 R CA -0.529 55.598 56.100 0.046 0.000 0.940 511 R CB 1.534 31.854 30.300 0.033 0.000 1.161 511 R HN 0.746 nan 8.270 nan 0.000 0.506 512 Q N 1.496 121.316 119.800 0.032 0.000 2.356 512 Q HA 0.501 4.832 4.340 -0.014 0.000 0.270 512 Q C -0.878 175.126 176.000 0.007 0.000 1.058 512 Q CA -0.487 55.329 55.803 0.021 0.000 0.802 512 Q CB 2.103 30.855 28.738 0.023 0.000 1.303 512 Q HN 0.637 nan 8.270 nan 0.000 0.444 513 T N 0.454 115.009 114.554 0.001 0.000 2.926 513 T HA 0.730 5.071 4.350 -0.014 0.000 0.289 513 T C -0.447 174.245 174.700 -0.012 0.000 1.054 513 T CA -1.012 61.084 62.100 -0.006 0.000 1.015 513 T CB 1.612 70.477 68.868 -0.005 0.000 1.167 513 T HN 0.481 nan 8.240 nan 0.000 0.526 514 R N 0.450 120.940 120.500 -0.016 0.000 2.873 514 R HA 0.630 4.962 4.340 -0.014 0.000 0.264 514 R C -2.631 173.659 176.300 -0.018 0.000 1.026 514 R CA -1.961 54.127 56.100 -0.021 0.000 1.002 514 R CB -0.152 30.133 30.300 -0.026 0.000 1.174 514 R HN 0.575 nan 8.270 nan 0.000 0.488 515 P HA 0.113 nan 4.420 nan 0.000 0.269 515 P C -0.840 176.450 177.300 -0.016 0.000 1.215 515 P CA -0.125 62.965 63.100 -0.017 0.000 0.780 515 P CB 0.411 32.101 31.700 -0.018 0.000 0.898 516 A N 2.845 125.656 122.820 -0.016 0.000 2.488 516 A HA 0.462 4.774 4.320 -0.014 0.000 0.249 516 A C 0.281 177.850 177.584 -0.025 0.000 1.083 516 A CA 0.343 52.369 52.037 -0.018 0.000 0.768 516 A CB -0.417 18.573 19.000 -0.016 0.000 1.017 516 A HN 0.644 nan 8.150 nan 0.000 0.496 517 K N 1.435 121.817 120.400 -0.030 0.000 2.625 517 K HA 0.340 4.651 4.320 -0.014 0.000 0.284 517 K C -0.347 176.212 176.600 -0.068 0.000 0.984 517 K CA -0.916 55.338 56.287 -0.054 0.000 0.865 517 K CB 1.037 33.511 32.500 -0.045 0.000 1.468 517 K HN 0.294 nan 8.250 nan 0.000 0.407 518 K N 0.079 120.393 120.400 -0.145 0.000 2.057 518 K HA -0.104 4.208 4.320 -0.014 0.000 0.206 518 K C -0.070 176.493 176.600 -0.061 0.000 1.050 518 K CA 2.060 58.262 56.287 -0.141 0.000 0.935 518 K CB -0.319 32.014 32.500 -0.278 0.000 0.715 518 K HN 0.837 nan 8.250 nan 0.000 0.439 519 H N -4.294 114.791 119.070 0.025 0.000 2.951 519 H HA 0.372 4.920 4.556 -0.013 0.000 0.292 519 H C -0.347 175.034 175.328 0.088 0.000 1.412 519 H CA -0.686 55.390 56.048 0.047 0.000 1.206 519 H CB 0.254 30.034 29.762 0.030 0.000 1.862 519 H HN 0.056 nan 8.280 nan 0.000 0.502 520 G N -0.363 108.645 108.800 0.345 0.000 2.563 520 G HA2 0.283 4.235 3.960 -0.014 0.000 0.283 520 G HA3 0.283 4.235 3.960 -0.014 0.000 0.283 520 G C -0.579 174.576 174.900 0.425 0.000 1.309 520 G CA -0.944 44.380 45.100 0.373 0.000 1.022 520 G HN 0.683 nan 8.290 nan 0.000 0.501 521 N N 0.102 119.006 118.700 0.340 0.000 2.955 521 N HA 0.147 4.879 4.740 -0.014 0.000 0.242 521 N C -0.906 174.544 175.510 -0.100 0.000 1.123 521 N CA -0.315 52.829 53.050 0.157 0.000 0.949 521 N CB 0.821 39.377 38.487 0.115 0.000 1.214 521 N HN 0.363 nan 8.380 nan 0.000 0.504 522 F N 2.713 122.376 119.950 -0.479 0.000 2.602 522 F HA 0.132 4.650 4.527 -0.014 0.000 0.385 522 F C -1.469 174.048 175.800 -0.470 0.000 1.063 522 F CA -1.019 56.446 58.000 -0.891 0.000 1.233 522 F CB 0.520 39.140 39.000 -0.633 0.000 1.067 522 F HN 0.288 nan 8.300 nan 0.000 0.564 523 P HA 0.037 nan 4.420 nan 0.000 0.267 523 P C -0.721 176.219 177.300 -0.600 0.000 1.200 523 P CA -0.232 62.456 63.100 -0.686 0.000 0.772 523 P CB 0.473 31.790 31.700 -0.638 0.000 0.855 524 C N 0.000 119.088 119.300 -0.353 0.000 2.653 524 C HA 0.000 4.452 4.460 -0.014 0.000 0.325 524 C CA 0.000 58.867 59.018 -0.251 0.000 1.963 524 C CB 0.000 27.653 27.740 -0.145 0.000 2.134 524 C HN 0.000 nan 8.230 nan 0.000 0.568