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 3h4h_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLT HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGMNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAXEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.695 174.700 -0.008 0.000 1.109 5 T CA 0.000 62.103 62.100 0.004 0.000 1.349 5 T CB 0.000 68.868 68.868 0.000 0.000 0.612 6 A N 0.784 123.596 122.820 -0.013 0.000 1.883 6 A HA 0.274 4.596 4.320 0.003 0.000 0.217 6 A C 2.605 180.168 177.584 -0.036 0.000 1.186 6 A CA 2.918 54.940 52.037 -0.025 0.000 0.624 6 A CB -1.603 17.385 19.000 -0.020 0.000 0.822 6 A HN 1.703 nan 8.150 nan 0.000 0.444 7 A N -0.488 122.316 122.820 -0.027 0.000 1.898 7 A HA -0.128 4.194 4.320 0.003 0.000 0.216 7 A C 1.903 179.465 177.584 -0.036 0.000 1.181 7 A CA 1.583 53.602 52.037 -0.031 0.000 0.620 7 A CB -0.540 18.447 19.000 -0.022 0.000 0.819 7 A HN 0.644 nan 8.150 nan 0.000 0.442 8 E N -0.071 120.113 120.200 -0.028 0.000 2.038 8 E HA -0.202 4.150 4.350 0.003 0.000 0.195 8 E C 1.898 178.468 176.600 -0.050 0.000 1.000 8 E CA 1.539 57.924 56.400 -0.025 0.000 0.803 8 E CB -0.387 29.311 29.700 -0.004 0.000 0.750 8 E HN 0.703 nan 8.360 nan 0.000 0.448 9 I N 1.219 121.744 120.570 -0.076 0.000 2.163 9 I HA -0.298 3.874 4.170 0.003 0.000 0.243 9 I C 2.624 178.637 176.117 -0.174 0.000 1.085 9 I CA 1.059 62.255 61.300 -0.173 0.000 1.347 9 I CB -0.469 37.407 38.000 -0.206 0.000 1.044 9 I HN 0.095 nan 8.210 nan 0.000 0.408 10 A N 0.785 123.534 122.820 -0.118 0.000 1.940 10 A HA -0.178 4.144 4.320 0.003 0.000 0.219 10 A C 2.405 179.938 177.584 -0.085 0.000 1.176 10 A CA 2.051 54.029 52.037 -0.098 0.000 0.631 10 A CB -0.760 18.199 19.000 -0.068 0.000 0.814 10 A HN 0.476 nan 8.150 nan 0.000 0.446 11 A N -1.055 121.723 122.820 -0.070 0.000 2.208 11 A HA 0.425 4.747 4.320 0.003 0.000 0.209 11 A C 0.917 178.467 177.584 -0.056 0.000 1.161 11 A CA -0.213 51.791 52.037 -0.054 0.000 0.782 11 A CB -0.363 18.614 19.000 -0.039 0.000 0.816 11 A HN 0.443 nan 8.150 nan 0.000 0.477 12 L N 1.455 122.633 121.223 -0.075 0.000 2.461 12 L HA 0.175 4.517 4.340 0.003 0.000 0.272 12 L C -1.905 174.928 176.870 -0.062 0.000 1.197 12 L CA -1.659 53.143 54.840 -0.062 0.000 0.836 12 L CB 0.294 42.305 42.059 -0.080 0.000 1.105 12 L HN 0.138 nan 8.230 nan 0.000 0.477 13 P HA 0.172 nan 4.420 nan 0.000 0.271 13 P C -1.014 176.253 177.300 -0.056 0.000 1.216 13 P CA -0.324 62.749 63.100 -0.045 0.000 0.776 13 P CB 0.710 32.390 31.700 -0.033 0.000 0.881 14 R N 1.550 122.010 120.500 -0.066 0.000 2.532 14 R HA 0.494 4.836 4.340 0.003 0.000 0.295 14 R C -0.043 176.205 176.300 -0.086 0.000 0.968 14 R CA -0.397 55.654 56.100 -0.082 0.000 0.916 14 R CB 1.153 31.402 30.300 -0.086 0.000 1.124 14 R HN 0.453 nan 8.270 nan 0.000 0.463 15 Q N 2.427 122.158 119.800 -0.114 0.000 2.269 15 Q HA 0.269 4.611 4.340 0.003 0.000 0.263 15 Q C -1.184 174.692 176.000 -0.207 0.000 0.983 15 Q CA -0.640 55.085 55.803 -0.130 0.000 0.777 15 Q CB 1.318 29.992 28.738 -0.106 0.000 1.273 15 Q HN 0.441 nan 8.270 nan 0.000 0.440 16 K N 1.934 122.223 120.400 -0.184 0.000 2.298 16 K HA 0.435 4.757 4.320 0.003 0.000 0.280 16 K C -0.734 175.710 176.600 -0.261 0.000 1.032 16 K CA -0.369 55.779 56.287 -0.232 0.000 0.958 16 K CB 1.524 33.939 32.500 -0.143 0.000 0.978 16 K HN 0.300 nan 8.250 nan 0.000 0.472 17 V N 2.898 122.577 119.914 -0.391 0.000 2.540 17 V HA 0.140 4.262 4.120 0.003 0.000 0.302 17 V C -0.401 175.592 176.094 -0.167 0.000 1.035 17 V CA -0.925 61.171 62.300 -0.339 0.000 0.873 17 V CB 1.794 33.245 31.823 -0.620 0.000 0.992 17 V HN 0.720 nan 8.190 nan 0.000 0.428 18 E N 4.168 124.334 120.200 -0.056 0.000 2.259 18 E HA 0.417 4.769 4.350 0.003 0.000 0.281 18 E C -0.782 175.877 176.600 0.098 0.000 1.037 18 E CA -0.333 56.085 56.400 0.030 0.000 0.854 18 E CB 1.359 31.083 29.700 0.040 0.000 1.051 18 E HN 0.453 nan 8.360 nan 0.000 0.409 19 L N 2.863 124.173 121.223 0.145 0.000 2.453 19 L HA 0.268 4.610 4.340 0.003 0.000 0.261 19 L C 0.112 177.102 176.870 0.200 0.000 1.179 19 L CA -0.487 54.478 54.840 0.208 0.000 0.813 19 L CB 0.684 42.862 42.059 0.198 0.000 1.110 19 L HN 0.357 nan 8.230 nan 0.000 0.466 20 V N -2.153 117.907 119.914 0.244 0.000 2.914 20 V HA 0.516 4.638 4.120 0.003 0.000 0.314 20 V C -0.820 175.415 176.094 0.234 0.000 1.084 20 V CA -1.071 61.359 62.300 0.216 0.000 0.963 20 V CB 1.960 33.917 31.823 0.223 0.000 1.025 20 V HN 0.533 nan 8.190 nan 0.000 0.432 21 D N 3.666 124.198 120.400 0.220 0.000 2.389 21 D HA 0.395 5.037 4.640 0.003 0.000 0.247 21 D C -2.497 173.966 176.300 0.271 0.000 1.128 21 D CA -1.116 53.017 54.000 0.221 0.000 0.884 21 D CB 1.180 42.089 40.800 0.181 0.000 1.194 21 D HN 0.507 nan 8.370 nan 0.000 0.441 22 P HA 0.054 nan 4.420 nan 0.000 0.268 22 P C -1.871 175.453 177.300 0.040 0.000 1.208 22 P CA -0.844 62.331 63.100 0.125 0.000 0.777 22 P CB 0.183 31.891 31.700 0.014 0.000 0.875 23 P HA 0.073 nan 4.420 nan 0.000 0.255 23 P C -0.251 176.971 177.300 -0.129 0.000 1.248 23 P CA 0.238 63.204 63.100 -0.223 0.000 0.807 23 P CB 0.140 31.592 31.700 -0.414 0.000 1.150 24 F N 0.114 120.170 119.950 0.178 0.000 2.403 24 F HA 0.250 4.779 4.527 0.003 0.000 0.320 24 F C 1.125 177.002 175.800 0.128 0.000 1.176 24 F CA -0.428 57.657 58.000 0.141 0.000 1.206 24 F CB 0.438 39.508 39.000 0.116 0.000 1.235 24 F HN -0.351 nan 8.300 nan 0.000 0.565 25 V N 0.418 120.499 119.914 0.277 0.000 2.789 25 V HA 0.213 4.335 4.120 0.003 0.000 0.311 25 V C -0.007 176.199 176.094 0.188 0.000 1.073 25 V CA -1.105 61.291 62.300 0.160 0.000 0.921 25 V CB 1.550 33.405 31.823 0.053 0.000 1.009 25 V HN 0.818 nan 8.190 nan 0.000 0.426 26 H N 2.649 121.857 119.070 0.230 0.000 2.801 26 H HA 0.471 5.029 4.556 0.003 0.000 0.377 26 H C 0.248 175.758 175.328 0.303 0.000 1.304 26 H CA -0.020 56.168 56.048 0.233 0.000 1.451 26 H CB 0.913 30.818 29.762 0.238 0.000 1.474 26 H HN 0.794 nan 8.280 nan 0.000 0.620 27 A N 2.891 125.976 122.820 0.442 0.000 2.548 27 A HA 0.154 4.476 4.320 0.003 0.000 0.247 27 A C 0.116 177.973 177.584 0.455 0.000 1.067 27 A CA 0.401 52.623 52.037 0.307 0.000 0.757 27 A CB -0.611 18.508 19.000 0.198 0.000 0.996 27 A HN 1.008 nan 8.150 nan 0.000 0.504 28 H N -0.184 118.979 119.070 0.155 0.000 2.981 28 H HA 0.689 5.247 4.556 0.004 0.000 0.327 28 H C -1.073 174.322 175.328 0.112 0.000 1.342 28 H CA -0.285 55.857 56.048 0.157 0.000 1.123 28 H CB 0.837 30.665 29.762 0.110 0.000 1.851 28 H HN 0.740 nan 8.280 nan 0.000 0.531 29 S N 0.274 116.100 115.700 0.210 0.000 2.501 29 S HA 0.227 4.699 4.470 0.003 0.000 0.301 29 S C 0.644 175.395 174.600 0.251 0.000 1.096 29 S CA -0.797 57.458 58.200 0.092 0.000 1.063 29 S CB 2.903 66.140 63.200 0.061 0.000 1.042 29 S HN 0.730 nan 8.310 nan 0.000 0.494 30 Q N 0.806 120.648 119.800 0.071 0.000 2.046 30 Q HA 0.040 4.382 4.340 0.003 0.000 0.200 30 Q C 0.157 176.271 176.000 0.189 0.000 0.975 30 Q CA 1.047 56.904 55.803 0.091 0.000 0.836 30 Q CB -0.121 28.495 28.738 -0.204 0.000 0.896 30 Q HN 0.659 nan 8.270 nan 0.000 0.428 31 V N 1.577 121.505 119.914 0.023 0.000 2.583 31 V HA 0.250 4.372 4.120 0.003 0.000 0.287 31 V C -0.001 175.954 176.094 -0.232 0.000 1.051 31 V CA -0.604 61.662 62.300 -0.056 0.000 1.010 31 V CB 1.020 32.803 31.823 -0.066 0.000 0.988 31 V HN 0.247 nan 8.190 nan 0.000 0.478 32 A N 4.478 127.006 122.820 -0.487 0.000 2.488 32 A HA 0.253 4.575 4.320 0.003 0.000 0.249 32 A C 0.461 177.872 177.584 -0.288 0.000 1.083 32 A CA -0.294 51.315 52.037 -0.714 0.000 0.768 32 A CB -0.138 18.480 19.000 -0.636 0.000 1.017 32 A HN 0.880 nan 8.150 nan 0.000 0.496 33 E N 2.553 122.629 120.200 -0.206 0.000 1.865 33 E HA 0.417 4.769 4.350 0.003 0.000 0.269 33 E C 1.004 177.558 176.600 -0.078 0.000 1.177 33 E CA 0.514 56.853 56.400 -0.102 0.000 0.932 33 E CB 0.033 29.698 29.700 -0.058 0.000 1.066 33 E HN 1.196 nan 8.360 nan 0.000 0.405 34 G N 2.923 111.681 108.800 -0.071 0.000 2.498 34 G HA2 -0.244 3.718 3.960 0.003 0.000 0.245 34 G HA3 -0.244 3.718 3.960 0.003 0.000 0.245 34 G C 0.350 175.222 174.900 -0.046 0.000 1.204 34 G CA -0.632 44.439 45.100 -0.049 0.000 0.933 34 G HN 0.711 nan 8.290 nan 0.000 0.574 35 G N 0.272 109.056 108.800 -0.027 0.000 2.557 35 G HA2 0.715 4.677 3.960 0.003 0.000 0.302 35 G HA3 0.715 4.677 3.960 0.003 0.000 0.302 35 G C -2.507 172.393 174.900 0.001 0.000 1.311 35 G CA -0.368 44.725 45.100 -0.012 0.000 1.030 35 G HN 0.681 nan 8.290 nan 0.000 0.509 36 P HA 0.166 nan 4.420 nan 0.000 0.266 36 P C -0.576 176.768 177.300 0.073 0.000 1.195 36 P CA 0.416 63.552 63.100 0.060 0.000 0.768 36 P CB 0.527 32.290 31.700 0.105 0.000 0.838 37 K N 1.073 121.524 120.400 0.085 0.000 2.385 37 K HA 0.494 4.816 4.320 0.003 0.000 0.248 37 K C -1.111 175.543 176.600 0.091 0.000 0.955 37 K CA -1.128 55.192 56.287 0.055 0.000 0.816 37 K CB 2.068 34.581 32.500 0.020 0.000 1.250 37 K HN 0.031 nan 8.250 nan 0.000 0.434 38 V N 2.536 122.461 119.914 0.018 0.000 2.353 38 V HA 0.123 4.245 4.120 0.003 0.000 0.264 38 V C -0.176 175.867 176.094 -0.085 0.000 1.049 38 V CA -0.746 61.543 62.300 -0.018 0.000 0.896 38 V CB 0.978 32.741 31.823 -0.100 0.000 1.025 38 V HN 0.417 nan 8.190 nan 0.000 0.475 39 V N 5.362 125.211 119.914 -0.108 0.000 2.383 39 V HA 0.341 4.463 4.120 0.003 0.000 0.275 39 V C 0.223 176.093 176.094 -0.373 0.000 1.036 39 V CA -0.563 61.591 62.300 -0.242 0.000 0.889 39 V CB 1.167 32.889 31.823 -0.169 0.000 0.985 39 V HN 0.878 nan 8.190 nan 0.000 0.459 40 E N 4.508 124.413 120.200 -0.491 0.000 2.151 40 E HA 0.624 4.976 4.350 0.003 0.000 0.275 40 E C -1.357 174.877 176.600 -0.611 0.000 0.936 40 E CA -0.255 55.913 56.400 -0.386 0.000 0.777 40 E CB 1.715 31.282 29.700 -0.221 0.000 1.108 40 E HN 0.548 nan 8.360 nan 0.000 0.401 41 F N 0.486 120.389 119.950 -0.078 0.000 2.577 41 F HA 0.476 5.004 4.527 0.003 0.000 0.318 41 F C 0.184 175.967 175.800 -0.029 0.000 1.065 41 F CA -0.753 57.208 58.000 -0.065 0.000 0.929 41 F CB 2.426 41.385 39.000 -0.069 0.000 1.237 41 F HN 0.158 nan 8.300 nan 0.000 0.468 42 T N 3.220 117.887 114.554 0.188 0.000 2.881 42 T HA 0.636 4.988 4.350 0.003 0.000 0.290 42 T C -0.682 174.095 174.700 0.129 0.000 1.000 42 T CA -0.663 61.511 62.100 0.124 0.000 0.978 42 T CB 1.275 70.189 68.868 0.076 0.000 0.997 42 T HN 0.397 nan 8.240 nan 0.000 0.443 43 M N 2.784 122.456 119.600 0.121 0.000 2.327 43 M HA 0.489 4.971 4.480 0.003 0.000 0.298 43 M C -1.043 175.336 176.300 0.132 0.000 1.065 43 M CA -1.008 54.373 55.300 0.135 0.000 0.916 43 M CB 2.515 35.208 32.600 0.154 0.000 1.630 43 M HN 0.247 nan 8.290 nan 0.000 0.442 44 V N 4.201 124.181 119.914 0.111 0.000 2.439 44 V HA 0.432 4.554 4.120 0.003 0.000 0.282 44 V C 0.006 176.135 176.094 0.059 0.000 1.039 44 V CA -0.582 61.766 62.300 0.078 0.000 0.913 44 V CB 1.591 33.449 31.823 0.058 0.000 0.983 44 V HN 0.686 nan 8.190 nan 0.000 0.460 45 I N 4.448 125.020 120.570 0.004 0.000 2.441 45 I HA 0.289 4.461 4.170 0.003 0.000 0.287 45 I C 0.363 176.413 176.117 -0.111 0.000 1.049 45 I CA 0.157 61.379 61.300 -0.131 0.000 1.381 45 I CB 0.672 38.489 38.000 -0.305 0.000 1.409 45 I HN 0.633 nan 8.210 nan 0.000 0.523 46 E N 6.047 126.173 120.200 -0.124 0.000 2.185 46 E HA 0.297 4.649 4.350 0.003 0.000 0.261 46 E C -1.112 175.428 176.600 -0.101 0.000 0.879 46 E CA -0.621 55.734 56.400 -0.074 0.000 0.756 46 E CB 1.500 31.181 29.700 -0.031 0.000 1.152 46 E HN 0.501 nan 8.360 nan 0.000 0.416 47 E N 3.734 123.898 120.200 -0.060 0.000 2.259 47 E HA 0.202 4.554 4.350 0.003 0.000 0.281 47 E C -0.476 176.127 176.600 0.005 0.000 1.037 47 E CA -0.123 56.260 56.400 -0.028 0.000 0.854 47 E CB 0.743 30.460 29.700 0.029 0.000 1.051 47 E HN 0.359 nan 8.360 nan 0.000 0.409 48 K N 1.432 121.829 120.400 -0.004 0.000 2.587 48 K HA 0.355 4.677 4.320 0.003 0.000 0.276 48 K C -1.181 175.368 176.600 -0.084 0.000 0.956 48 K CA -1.072 55.204 56.287 -0.017 0.000 0.857 48 K CB 1.202 33.685 32.500 -0.028 0.000 1.431 48 K HN 0.049 nan 8.250 nan 0.000 0.420 49 K N 2.393 122.701 120.400 -0.153 0.000 2.379 49 K HA 0.278 4.600 4.320 0.003 0.000 0.284 49 K C 0.028 176.517 176.600 -0.183 0.000 1.044 49 K CA -0.289 55.834 56.287 -0.274 0.000 0.974 49 K CB 0.237 32.547 32.500 -0.315 0.000 0.962 49 K HN 0.575 nan 8.250 nan 0.000 0.474 50 I N -0.996 119.451 120.570 -0.206 0.000 2.740 50 I HA 0.454 4.626 4.170 0.003 0.000 0.303 50 I C -0.577 175.405 176.117 -0.225 0.000 1.044 50 I CA -1.342 59.852 61.300 -0.177 0.000 1.064 50 I CB 1.862 39.774 38.000 -0.148 0.000 1.249 50 I HN 0.072 nan 8.210 nan 0.000 0.433 51 V N 5.362 125.166 119.914 -0.183 0.000 2.407 51 V HA 0.263 4.385 4.120 0.003 0.000 0.278 51 V C 0.915 176.880 176.094 -0.215 0.000 1.037 51 V CA -0.306 61.877 62.300 -0.194 0.000 0.900 51 V CB 1.257 33.002 31.823 -0.129 0.000 0.983 51 V HN 0.834 nan 8.190 nan 0.000 0.459 52 I N 0.388 120.775 120.570 -0.306 0.000 4.057 52 I HA 0.442 4.614 4.170 0.003 0.000 0.334 52 I C 0.158 176.153 176.117 -0.204 0.000 1.308 52 I CA -0.060 61.047 61.300 -0.321 0.000 1.125 52 I CB 0.574 38.200 38.000 -0.624 0.000 1.034 52 I HN 0.658 nan 8.210 nan 0.000 0.401 53 D N -0.272 120.033 120.400 -0.158 0.000 2.664 53 D HA 0.151 4.793 4.640 0.003 0.000 0.292 53 D C -0.414 175.858 176.300 -0.047 0.000 1.214 53 D CA -0.414 53.552 54.000 -0.056 0.000 0.932 53 D CB 0.469 41.291 40.800 0.036 0.000 1.420 53 D HN 0.052 nan 8.370 nan 0.000 0.471 54 D N -1.068 119.319 120.400 -0.022 0.000 2.336 54 D HA 0.231 4.873 4.640 0.003 0.000 0.229 54 D C 1.175 177.471 176.300 -0.008 0.000 1.061 54 D CA 0.180 54.168 54.000 -0.020 0.000 0.875 54 D CB -0.252 40.537 40.800 -0.019 0.000 0.904 54 D HN 0.439 nan 8.370 nan 0.000 0.525 55 A N 0.128 122.951 122.820 0.005 0.000 2.275 55 A HA 0.562 4.884 4.320 0.003 0.000 0.212 55 A C 1.876 179.465 177.584 0.010 0.000 1.201 55 A CA 0.202 52.254 52.037 0.025 0.000 0.843 55 A CB -0.506 18.540 19.000 0.076 0.000 0.873 55 A HN 0.443 nan 8.150 nan 0.000 0.492 56 G N -0.680 108.103 108.800 -0.027 0.000 2.143 56 G HA2 -0.233 3.729 3.960 0.003 0.000 0.248 56 G HA3 -0.233 3.729 3.960 0.003 0.000 0.248 56 G C 0.315 175.169 174.900 -0.077 0.000 0.991 56 G CA 0.358 45.429 45.100 -0.049 0.000 0.689 56 G HN 0.591 nan 8.290 nan 0.000 0.522 57 T N 0.714 115.199 114.554 -0.113 0.000 2.902 57 T HA 0.386 4.738 4.350 0.003 0.000 0.301 57 T C 0.290 174.823 174.700 -0.279 0.000 1.012 57 T CA 0.685 62.660 62.100 -0.208 0.000 1.151 57 T CB 1.609 70.225 68.868 -0.419 0.000 0.946 57 T HN 0.464 nan 8.240 nan 0.000 0.542 58 E N 2.279 122.344 120.200 -0.224 0.000 2.191 58 E HA 0.562 4.914 4.350 0.003 0.000 0.274 58 E C -1.318 175.125 176.600 -0.261 0.000 0.948 58 E CA -0.723 55.537 56.400 -0.233 0.000 0.802 58 E CB 1.171 30.781 29.700 -0.149 0.000 1.137 58 E HN 0.315 nan 8.360 nan 0.000 0.397 59 V N 3.673 123.387 119.914 -0.333 0.000 2.735 59 V HA 0.177 4.299 4.120 0.003 0.000 0.310 59 V C -0.553 175.402 176.094 -0.231 0.000 1.061 59 V CA -0.811 61.321 62.300 -0.280 0.000 0.913 59 V CB 1.957 33.450 31.823 -0.549 0.000 1.005 59 V HN 0.732 nan 8.190 nan 0.000 0.428 60 H N 3.485 122.513 119.070 -0.071 0.000 3.205 60 H HA 0.369 4.927 4.556 0.003 0.000 0.262 60 H C 0.492 175.752 175.328 -0.114 0.000 1.333 60 H CA 0.209 56.217 56.048 -0.065 0.000 1.499 60 H CB 0.797 30.548 29.762 -0.019 0.000 1.609 60 H HN 0.789 nan 8.280 nan 0.000 0.498 61 A N 4.202 126.992 122.820 -0.051 0.000 2.386 61 A HA 0.366 4.688 4.320 0.003 0.000 0.248 61 A C 0.446 177.972 177.584 -0.097 0.000 1.082 61 A CA -0.256 51.753 52.037 -0.047 0.000 0.789 61 A CB 0.407 19.391 19.000 -0.027 0.000 1.025 61 A HN 0.728 nan 8.150 nan 0.000 0.490 62 M N 2.014 121.522 119.600 -0.154 0.000 2.018 62 M HA 0.474 4.956 4.480 0.003 0.000 0.311 62 M C -0.305 175.832 176.300 -0.272 0.000 0.928 62 M CA 0.047 55.197 55.300 -0.250 0.000 0.911 62 M CB 1.743 34.144 32.600 -0.331 0.000 1.447 62 M HN 0.728 nan 8.290 nan 0.000 0.407 63 A N 3.290 125.960 122.820 -0.250 0.000 2.310 63 A HA 0.745 5.067 4.320 0.003 0.000 0.304 63 A C -0.896 176.608 177.584 -0.134 0.000 1.231 63 A CA -0.540 51.413 52.037 -0.141 0.000 0.799 63 A CB 0.383 19.363 19.000 -0.033 0.000 1.162 63 A HN 0.670 nan 8.150 nan 0.000 0.486 64 F N 2.336 122.291 119.950 0.008 0.000 2.590 64 F HA 0.085 4.614 4.527 0.003 0.000 0.389 64 F C 1.468 177.304 175.800 0.060 0.000 1.049 64 F CA 1.449 59.476 58.000 0.045 0.000 1.199 64 F CB 0.042 39.134 39.000 0.154 0.000 1.058 64 F HN 0.847 nan 8.300 nan 0.000 0.556 65 N N 2.026 120.868 118.700 0.236 0.000 2.753 65 N HA -0.221 4.521 4.740 0.003 0.000 0.251 65 N C 0.981 176.561 175.510 0.117 0.000 1.097 65 N CA 1.402 54.551 53.050 0.165 0.000 0.786 65 N CB -1.116 37.482 38.487 0.185 0.000 1.137 65 N HN 1.134 nan 8.380 nan 0.000 0.566 66 G N -2.504 106.345 108.800 0.081 0.000 2.159 66 G HA2 -0.290 3.672 3.960 0.003 0.000 0.256 66 G HA3 -0.290 3.672 3.960 0.003 0.000 0.256 66 G C 0.123 175.057 174.900 0.057 0.000 0.977 66 G CA 1.417 46.546 45.100 0.048 0.000 0.652 66 G HN 1.408 nan 8.290 nan 0.000 0.531 67 T N -2.658 111.951 114.554 0.091 0.000 2.908 67 T HA 0.721 5.073 4.350 0.003 0.000 0.290 67 T C -0.608 174.147 174.700 0.091 0.000 1.034 67 T CA -0.505 61.648 62.100 0.088 0.000 1.010 67 T CB 2.976 71.909 68.868 0.107 0.000 1.068 67 T HN 0.827 nan 8.240 nan 0.000 0.481 68 V N 4.058 124.012 119.914 0.066 0.000 2.350 68 V HA 0.472 4.594 4.120 0.003 0.000 0.285 68 V C -2.083 174.013 176.094 0.003 0.000 1.014 68 V CA -1.855 60.477 62.300 0.053 0.000 0.831 68 V CB 1.235 33.113 31.823 0.093 0.000 1.000 68 V HN 0.839 nan 8.190 nan 0.000 0.433 69 P HA 0.234 nan 4.420 nan 0.000 0.274 69 P C 0.382 177.757 177.300 0.124 0.000 1.256 69 P CA 0.023 63.130 63.100 0.012 0.000 0.795 69 P CB 0.955 32.623 31.700 -0.054 0.000 1.038 70 G N 0.718 109.633 108.800 0.191 0.000 2.664 70 G HA2 0.287 4.249 3.960 0.003 0.000 0.242 70 G HA3 0.287 4.249 3.960 0.003 0.000 0.242 70 G C -2.282 172.803 174.900 0.309 0.000 1.225 70 G CA -0.902 44.383 45.100 0.310 0.000 0.849 70 G HN 0.422 nan 8.290 nan 0.000 0.581 71 P HA 0.128 nan 4.420 nan 0.000 0.274 71 P C -0.363 177.049 177.300 0.187 0.000 1.237 71 P CA -0.614 62.646 63.100 0.267 0.000 0.793 71 P CB 1.153 32.979 31.700 0.209 0.000 0.977 72 L N 2.680 123.949 121.223 0.077 0.000 2.361 72 L HA 0.214 4.556 4.340 0.003 0.000 0.278 72 L C 0.317 177.163 176.870 -0.041 0.000 1.113 72 L CA 0.384 55.131 54.840 -0.155 0.000 0.849 72 L CB -0.326 41.557 42.059 -0.293 0.000 1.155 72 L HN 0.302 nan 8.230 nan 0.000 0.452 73 M N 4.916 124.438 119.600 -0.129 0.000 2.264 73 M HA 0.465 4.947 4.480 0.003 0.000 0.352 73 M C -0.961 175.316 176.300 -0.039 0.000 1.173 73 M CA -0.635 54.506 55.300 -0.265 0.000 1.075 73 M CB 1.725 33.802 32.600 -0.871 0.000 1.621 73 M HN 0.266 nan 8.290 nan 0.000 0.457 74 V N 4.244 124.330 119.914 0.286 0.000 2.487 74 V HA 0.722 4.844 4.120 0.003 0.000 0.298 74 V C -0.307 175.904 176.094 0.196 0.000 1.028 74 V CA -0.699 61.624 62.300 0.039 0.000 0.860 74 V CB 1.648 33.234 31.823 -0.396 0.000 0.991 74 V HN 0.764 nan 8.190 nan 0.000 0.427 75 V N 1.920 121.850 119.914 0.026 0.000 3.156 75 V HA 0.743 4.865 4.120 0.003 0.000 0.310 75 V C -1.085 174.920 176.094 -0.149 0.000 1.234 75 V CA -0.847 61.473 62.300 0.034 0.000 1.065 75 V CB 2.335 34.187 31.823 0.048 0.000 1.088 75 V HN 0.827 nan 8.190 nan 0.000 0.451 76 H N -0.182 118.916 119.070 0.046 0.000 2.616 76 H HA 0.534 5.092 4.556 0.003 0.000 0.353 76 H C -0.187 175.146 175.328 0.008 0.000 1.170 76 H CA -0.309 55.764 56.048 0.042 0.000 1.212 76 H CB 1.362 31.146 29.762 0.038 0.000 1.653 76 H HN 0.905 nan 8.280 nan 0.000 0.537 77 Q N 1.408 121.297 119.800 0.149 0.000 2.283 77 Q HA -0.131 4.211 4.340 0.003 0.000 0.301 77 Q C -0.329 175.678 176.000 0.011 0.000 1.063 77 Q CA 0.699 56.542 55.803 0.067 0.000 0.952 77 Q CB 0.184 28.975 28.738 0.088 0.000 1.166 77 Q HN 0.760 nan 8.270 nan 0.000 0.381 78 D N 1.550 121.902 120.400 -0.082 0.000 2.946 78 D HA -0.179 4.463 4.640 0.003 0.000 0.202 78 D C -0.688 175.470 176.300 -0.236 0.000 1.068 78 D CA 1.164 55.059 54.000 -0.176 0.000 1.011 78 D CB -0.545 40.199 40.800 -0.093 0.000 1.105 78 D HN 0.603 nan 8.370 nan 0.000 0.425 79 D N -0.619 119.694 120.400 -0.146 0.000 2.363 79 D HA 0.170 4.812 4.640 0.003 0.000 0.240 79 D C 0.465 176.548 176.300 -0.363 0.000 1.236 79 D CA 0.373 54.302 54.000 -0.117 0.000 0.927 79 D CB 0.225 41.018 40.800 -0.013 0.000 1.150 79 D HN 0.071 nan 8.370 nan 0.000 0.458 80 Y N -0.050 120.152 120.300 -0.164 0.000 2.360 80 Y HA 0.382 4.934 4.550 0.003 0.000 0.337 80 Y C 0.287 175.971 175.900 -0.359 0.000 1.039 80 Y CA -0.788 57.144 58.100 -0.280 0.000 1.109 80 Y CB 1.186 39.525 38.460 -0.202 0.000 1.201 80 Y HN 0.111 nan 8.280 nan 0.000 0.458 81 L N 3.504 124.396 121.223 -0.551 0.000 2.264 81 L HA 0.442 4.784 4.340 0.003 0.000 0.289 81 L C -0.515 176.124 176.870 -0.385 0.000 1.044 81 L CA -0.346 54.189 54.840 -0.509 0.000 0.807 81 L CB 0.869 42.397 42.059 -0.884 0.000 1.192 81 L HN 0.731 nan 8.230 nan 0.000 0.425 82 E N 5.144 125.262 120.200 -0.137 0.000 2.149 82 E HA 0.265 4.617 4.350 0.003 0.000 0.255 82 E C -1.539 175.077 176.600 0.027 0.000 0.888 82 E CA -0.809 55.551 56.400 -0.067 0.000 0.742 82 E CB 1.391 31.048 29.700 -0.071 0.000 1.164 82 E HN 0.479 nan 8.360 nan 0.000 0.422 83 L N 4.293 125.560 121.223 0.074 0.000 2.264 83 L HA 0.405 4.747 4.340 0.003 0.000 0.289 83 L C -0.672 176.267 176.870 0.115 0.000 1.044 83 L CA 0.029 54.958 54.840 0.148 0.000 0.807 83 L CB 1.575 43.767 42.059 0.222 0.000 1.192 83 L HN 0.356 nan 8.230 nan 0.000 0.425 84 T N 6.550 121.163 114.554 0.099 0.000 2.729 84 T HA 0.431 4.783 4.350 0.003 0.000 0.296 84 T C -0.504 174.257 174.700 0.102 0.000 0.928 84 T CA -0.040 62.111 62.100 0.084 0.000 1.045 84 T CB 0.478 69.382 68.868 0.060 0.000 0.902 84 T HN 0.454 nan 8.240 nan 0.000 0.500 85 L N 5.562 126.850 121.223 0.108 0.000 2.313 85 L HA 0.670 5.012 4.340 0.003 0.000 0.283 85 L C -1.098 175.837 176.870 0.109 0.000 1.013 85 L CA -0.530 54.386 54.840 0.126 0.000 0.816 85 L CB 0.897 43.048 42.059 0.154 0.000 1.236 85 L HN 0.606 nan 8.230 nan 0.000 0.419 86 I N 4.477 125.109 120.570 0.102 0.000 2.436 86 I HA 0.382 4.554 4.170 0.003 0.000 0.289 86 I C -0.616 175.545 176.117 0.074 0.000 1.010 86 I CA -0.565 60.783 61.300 0.080 0.000 1.098 86 I CB 1.813 39.853 38.000 0.067 0.000 1.266 86 I HN 0.546 nan 8.210 nan 0.000 0.434 87 N N 8.204 126.951 118.700 0.078 0.000 2.707 87 N HA 0.423 5.165 4.740 0.003 0.000 0.235 87 N C -2.743 172.811 175.510 0.074 0.000 1.028 87 N CA -2.159 50.944 53.050 0.087 0.000 0.906 87 N CB 1.114 39.685 38.487 0.141 0.000 1.131 87 N HN 0.125 nan 8.380 nan 0.000 0.509 88 P HA 0.039 nan 4.420 nan 0.000 0.269 88 P C 0.589 177.920 177.300 0.051 0.000 1.215 88 P CA 0.018 63.147 63.100 0.048 0.000 0.780 88 P CB 0.559 32.282 31.700 0.038 0.000 0.898 89 E N 0.164 120.390 120.200 0.043 0.000 2.333 89 E HA -0.165 4.187 4.350 0.003 0.000 0.198 89 E C 0.838 177.463 176.600 0.041 0.000 1.007 89 E CA 1.502 57.926 56.400 0.040 0.000 0.845 89 E CB -0.911 28.808 29.700 0.033 0.000 0.766 89 E HN 0.478 nan 8.360 nan 0.000 0.507 90 T N -1.496 113.082 114.554 0.040 0.000 3.085 90 T HA -0.002 4.350 4.350 0.003 0.000 0.263 90 T C 0.802 175.531 174.700 0.048 0.000 1.127 90 T CA -0.038 62.086 62.100 0.040 0.000 1.103 90 T CB -0.203 68.686 68.868 0.034 0.000 0.921 90 T HN -0.033 nan 8.240 nan 0.000 0.510 91 N N 2.000 120.736 118.700 0.060 0.000 2.445 91 N HA 0.270 5.012 4.740 0.003 0.000 0.264 91 N C 1.435 176.989 175.510 0.074 0.000 1.227 91 N CA 0.508 53.607 53.050 0.081 0.000 0.963 91 N CB 1.447 40.008 38.487 0.124 0.000 1.188 91 N HN 0.470 nan 8.380 nan 0.000 0.491 92 T N -2.798 111.802 114.554 0.076 0.000 2.969 92 T HA 0.329 4.681 4.350 0.003 0.000 0.250 92 T C 0.696 175.416 174.700 0.034 0.000 1.021 92 T CA 0.127 62.257 62.100 0.051 0.000 1.003 92 T CB 0.060 68.957 68.868 0.048 0.000 1.040 92 T HN 0.216 nan 8.240 nan 0.000 0.492 93 L N 1.726 122.956 121.223 0.012 0.000 2.333 93 L HA 0.556 4.898 4.340 0.003 0.000 0.269 93 L C -0.168 176.554 176.870 -0.247 0.000 1.010 93 L CA -1.177 53.602 54.840 -0.102 0.000 0.818 93 L CB 1.991 43.956 42.059 -0.156 0.000 1.306 93 L HN -0.037 nan 8.230 nan 0.000 0.430 94 T N 0.490 114.920 114.554 -0.206 0.000 2.907 94 T HA 0.326 4.678 4.350 0.003 0.000 0.298 94 T C -0.413 174.050 174.700 -0.394 0.000 1.017 94 T CA -0.178 61.811 62.100 -0.184 0.000 1.118 94 T CB 0.227 69.046 68.868 -0.083 0.000 0.948 94 T HN 0.365 nan 8.240 nan 0.000 0.531 95 H N 1.616 120.704 119.070 0.030 0.000 2.949 95 H HA 0.568 5.126 4.556 0.003 0.000 0.356 95 H C -0.093 175.243 175.328 0.013 0.000 1.212 95 H CA -0.802 55.248 56.048 0.002 0.000 1.136 95 H CB 2.260 32.030 29.762 0.013 0.000 1.869 95 H HN 0.730 nan 8.280 nan 0.000 0.556 96 N N 0.274 119.081 118.700 0.179 0.000 3.449 96 N HA 0.350 5.092 4.740 0.003 0.000 0.312 96 N C -1.533 174.099 175.510 0.203 0.000 1.582 96 N CA -0.675 52.464 53.050 0.148 0.000 0.850 96 N CB 1.835 40.368 38.487 0.076 0.000 1.822 96 N HN 0.615 nan 8.380 nan 0.000 0.577 97 I N -0.463 120.172 120.570 0.109 0.000 2.607 97 I HA 0.343 4.515 4.170 0.003 0.000 0.290 97 I C -1.781 174.256 176.117 -0.133 0.000 1.129 97 I CA -0.487 60.800 61.300 -0.020 0.000 1.042 97 I CB 1.810 39.675 38.000 -0.224 0.000 1.242 97 I HN 0.557 nan 8.210 nan 0.000 0.421 98 D N 7.402 127.641 120.400 -0.268 0.000 2.414 98 D HA 0.311 4.953 4.640 0.003 0.000 0.232 98 D C -1.460 174.633 176.300 -0.346 0.000 1.070 98 D CA -0.050 53.788 54.000 -0.270 0.000 0.839 98 D CB 0.787 41.353 40.800 -0.390 0.000 1.079 98 D HN 0.219 nan 8.370 nan 0.000 0.521 99 F N 2.938 122.756 119.950 -0.220 0.000 2.391 99 F HA 0.241 4.770 4.527 0.003 0.000 0.359 99 F C 1.893 177.592 175.800 -0.167 0.000 1.122 99 F CA -0.531 57.320 58.000 -0.247 0.000 1.120 99 F CB 1.102 39.776 39.000 -0.543 0.000 1.142 99 F HN 0.504 nan 8.300 nan 0.000 0.483 100 H N 2.016 121.102 119.070 0.026 0.000 2.518 100 H HA -0.106 4.452 4.556 0.003 0.000 0.289 100 H C 1.899 177.161 175.328 -0.110 0.000 1.051 100 H CA 0.545 56.627 56.048 0.056 0.000 1.280 100 H CB 0.443 30.351 29.762 0.243 0.000 1.380 100 H HN 0.758 nan 8.280 nan 0.000 0.566 101 A N 1.059 123.703 122.820 -0.293 0.000 2.119 101 A HA 0.245 4.567 4.320 0.003 0.000 0.216 101 A C 1.412 178.589 177.584 -0.679 0.000 1.152 101 A CA 0.549 51.974 52.037 -1.020 0.000 0.708 101 A CB -0.026 18.456 19.000 -0.863 0.000 0.805 101 A HN 0.317 nan 8.150 nan 0.000 0.460 102 A N -0.785 121.605 122.820 -0.716 0.000 2.282 102 A HA 0.611 4.933 4.320 0.003 0.000 0.319 102 A C -0.032 177.360 177.584 -0.319 0.000 1.121 102 A CA -0.177 51.388 52.037 -0.787 0.000 0.836 102 A CB 0.435 18.662 19.000 -1.289 0.000 1.146 102 A HN 0.150 nan 8.150 nan 0.000 0.494 103 T N 0.706 115.150 114.554 -0.184 0.000 2.791 103 T HA 0.682 5.034 4.350 0.003 0.000 0.288 103 T C 0.058 174.728 174.700 -0.051 0.000 0.999 103 T CA 0.540 62.588 62.100 -0.087 0.000 0.952 103 T CB 0.920 69.762 68.868 -0.044 0.000 0.938 103 T HN 2.119 nan 8.240 nan 0.000 0.444 104 G N 1.785 110.560 108.800 -0.041 0.000 2.484 104 G HA2 0.439 4.401 3.960 0.003 0.000 0.685 104 G HA3 0.439 4.401 3.960 0.003 0.000 0.685 104 G C 0.125 175.018 174.900 -0.012 0.000 1.294 104 G CA -0.270 44.821 45.100 -0.015 0.000 0.879 104 G HN 1.693 nan 8.290 nan 0.000 0.646 105 A N -0.194 122.627 122.820 0.002 0.000 2.704 105 A HA 0.094 4.416 4.320 0.003 0.000 0.299 105 A C 1.426 179.015 177.584 0.008 0.000 1.507 105 A CA 1.607 53.650 52.037 0.010 0.000 0.776 105 A CB -1.908 17.105 19.000 0.020 0.000 1.027 105 A HN 2.559 nan 8.150 nan 0.000 0.475 106 L N -3.962 117.263 121.223 0.003 0.000 3.634 106 L HA -0.253 4.089 4.340 0.003 0.000 0.423 106 L C 1.559 178.427 176.870 -0.004 0.000 1.253 106 L CA 0.756 55.600 54.840 0.007 0.000 0.885 106 L CB -1.984 40.088 42.059 0.021 0.000 1.789 106 L HN 2.373 nan 8.230 nan 0.000 0.904 107 G N -1.616 107.169 108.800 -0.026 0.000 2.155 107 G HA2 0.022 3.984 3.960 0.003 0.000 0.257 107 G HA3 0.022 3.984 3.960 0.003 0.000 0.257 107 G C 1.150 176.032 174.900 -0.031 0.000 0.983 107 G CA 0.734 45.802 45.100 -0.053 0.000 0.676 107 G HN 1.863 nan 8.290 nan 0.000 0.528 108 G N -1.860 106.941 108.800 0.002 0.000 2.238 108 G HA2 0.112 4.074 3.960 0.003 0.000 0.217 108 G HA3 0.112 4.074 3.960 0.003 0.000 0.217 108 G C 1.967 176.898 174.900 0.053 0.000 0.996 108 G CA 1.053 46.188 45.100 0.058 0.000 0.632 108 G HN 1.841 nan 8.290 nan 0.000 0.503 109 G N 0.888 109.702 108.800 0.023 0.000 2.442 109 G HA2 0.189 4.151 3.960 0.003 0.000 0.219 109 G HA3 0.189 4.151 3.960 0.003 0.000 0.219 109 G C 1.752 176.673 174.900 0.034 0.000 1.141 109 G CA 1.857 46.972 45.100 0.025 0.000 0.763 109 G HN 1.499 nan 8.290 nan 0.000 0.554 110 G N 0.190 109.008 108.800 0.030 0.000 2.509 110 G HA2 0.047 4.009 3.960 0.003 0.000 0.218 110 G HA3 0.047 4.009 3.960 0.003 0.000 0.218 110 G C 1.478 176.399 174.900 0.035 0.000 1.124 110 G CA 0.362 45.480 45.100 0.029 0.000 0.776 110 G HN 0.452 nan 8.290 nan 0.000 0.547 111 L N 0.483 121.733 121.223 0.045 0.000 2.693 111 L HA 0.194 4.536 4.340 0.003 0.000 0.235 111 L C 1.724 178.631 176.870 0.061 0.000 1.127 111 L CA 0.835 55.706 54.840 0.051 0.000 0.914 111 L CB 0.587 42.680 42.059 0.057 0.000 1.193 111 L HN 0.238 nan 8.230 nan 0.000 0.502 112 T N -4.996 109.598 114.554 0.066 0.000 3.252 112 T HA 0.150 4.502 4.350 0.003 0.000 0.286 112 T C 0.258 175.004 174.700 0.078 0.000 1.013 112 T CA -0.374 61.775 62.100 0.082 0.000 0.914 112 T CB 0.194 69.124 68.868 0.105 0.000 1.131 112 T HN -0.130 nan 8.240 nan 0.000 0.529 113 E N 2.857 123.091 120.200 0.057 0.000 2.220 113 E HA 0.359 4.711 4.350 0.003 0.000 0.272 113 E C -0.130 176.501 176.600 0.052 0.000 1.099 113 E CA -0.484 55.945 56.400 0.047 0.000 0.907 113 E CB -0.110 29.605 29.700 0.026 0.000 1.022 113 E HN 0.737 nan 8.360 nan 0.000 0.428 114 I N 1.246 121.858 120.570 0.069 0.000 2.436 114 I HA 0.497 4.669 4.170 0.003 0.000 0.289 114 I C -0.311 175.845 176.117 0.066 0.000 1.010 114 I CA -1.095 60.248 61.300 0.072 0.000 1.098 114 I CB 1.812 39.867 38.000 0.091 0.000 1.266 114 I HN 0.179 nan 8.210 nan 0.000 0.434 115 N N 5.956 124.684 118.700 0.047 0.000 2.424 115 N HA 0.340 5.082 4.740 0.003 0.000 0.257 115 N C -2.598 172.947 175.510 0.059 0.000 1.250 115 N CA -1.123 51.950 53.050 0.038 0.000 0.946 115 N CB 0.247 38.750 38.487 0.025 0.000 1.175 115 N HN 0.451 nan 8.380 nan 0.000 0.477 116 P HA 0.007 nan 4.420 nan 0.000 0.262 116 P C 0.580 177.910 177.300 0.051 0.000 1.182 116 P CA 1.016 64.156 63.100 0.066 0.000 0.761 116 P CB 0.350 32.084 31.700 0.057 0.000 0.795 117 G N 1.464 110.295 108.800 0.051 0.000 2.176 117 G HA2 -0.192 3.770 3.960 0.003 0.000 0.232 117 G HA3 -0.192 3.770 3.960 0.003 0.000 0.232 117 G C -0.075 174.850 174.900 0.042 0.000 0.986 117 G CA -0.324 44.800 45.100 0.041 0.000 0.643 117 G HN 0.543 nan 8.290 nan 0.000 0.522 118 E N -0.107 120.124 120.200 0.051 0.000 2.299 118 E HA 0.650 5.002 4.350 0.003 0.000 0.265 118 E C -0.006 176.629 176.600 0.058 0.000 0.911 118 E CA -0.820 55.610 56.400 0.050 0.000 0.789 118 E CB 1.719 31.448 29.700 0.049 0.000 1.246 118 E HN 0.463 nan 8.360 nan 0.000 0.427 119 K N -0.348 120.084 120.400 0.054 0.000 2.466 119 K HA 0.728 5.050 4.320 0.003 0.000 0.260 119 K C -1.025 175.612 176.600 0.061 0.000 1.011 119 K CA -0.700 55.624 56.287 0.062 0.000 0.871 119 K CB 2.434 34.967 32.500 0.055 0.000 1.404 119 K HN 0.408 nan 8.250 nan 0.000 0.450 120 T N 0.169 114.764 114.554 0.069 0.000 2.853 120 T HA 0.551 4.903 4.350 0.003 0.000 0.311 120 T C -1.767 172.976 174.700 0.071 0.000 1.307 120 T CA -0.826 61.314 62.100 0.067 0.000 1.019 120 T CB 1.025 69.939 68.868 0.076 0.000 1.264 120 T HN 0.569 nan 8.240 nan 0.000 0.497 121 I N 3.450 124.058 120.570 0.063 0.000 2.447 121 I HA 0.518 4.690 4.170 0.003 0.000 0.287 121 I C -1.168 174.991 176.117 0.070 0.000 1.023 121 I CA -0.927 60.411 61.300 0.063 0.000 1.083 121 I CB 1.890 39.912 38.000 0.037 0.000 1.245 121 I HN 0.407 nan 8.210 nan 0.000 0.434 122 L N 7.199 128.480 121.223 0.098 0.000 2.322 122 L HA 0.599 4.941 4.340 0.003 0.000 0.281 122 L C -0.479 176.445 176.870 0.090 0.000 1.014 122 L CA -0.144 54.767 54.840 0.117 0.000 0.815 122 L CB 1.457 43.630 42.059 0.191 0.000 1.247 122 L HN 0.592 nan 8.230 nan 0.000 0.421 123 R N 4.509 125.055 120.500 0.077 0.000 2.562 123 R HA 0.675 5.017 4.340 0.003 0.000 0.298 123 R C -1.733 174.647 176.300 0.132 0.000 0.961 123 R CA -0.567 55.552 56.100 0.032 0.000 0.881 123 R CB 1.258 31.560 30.300 0.004 0.000 1.159 123 R HN 0.671 nan 8.270 nan 0.000 0.450 124 F N 0.417 120.341 119.950 -0.043 0.000 2.613 124 F HA 0.493 5.022 4.527 0.003 0.000 0.310 124 F C -1.262 174.495 175.800 -0.071 0.000 1.085 124 F CA -1.262 56.706 58.000 -0.054 0.000 0.945 124 F CB 1.278 40.183 39.000 -0.159 0.000 1.298 124 F HN 0.291 nan 8.300 nan 0.000 0.455 125 K N 2.074 122.487 120.400 0.022 0.000 2.258 125 K HA 0.661 4.983 4.320 0.003 0.000 0.284 125 K C -0.389 176.131 176.600 -0.134 0.000 1.051 125 K CA -0.498 55.575 56.287 -0.357 0.000 0.923 125 K CB 1.193 33.475 32.500 -0.365 0.000 1.046 125 K HN 0.925 nan 8.250 nan 0.000 0.474 126 A N 3.940 126.586 122.820 -0.289 0.000 3.004 126 A HA 0.072 4.394 4.320 0.003 0.000 0.286 126 A C 1.017 178.540 177.584 -0.102 0.000 1.632 126 A CA -0.350 51.619 52.037 -0.112 0.000 1.339 126 A CB -0.639 18.265 19.000 -0.161 0.000 1.136 126 A HN 0.916 nan 8.150 nan 0.000 0.577 127 T N -1.441 113.069 114.554 -0.073 0.000 3.055 127 T HA 0.097 4.449 4.350 0.003 0.000 0.265 127 T C 0.635 175.336 174.700 0.002 0.000 1.111 127 T CA 0.850 62.919 62.100 -0.051 0.000 1.118 127 T CB -0.140 68.705 68.868 -0.039 0.000 0.909 127 T HN 0.491 nan 8.240 nan 0.000 0.501 128 K N 2.462 122.874 120.400 0.020 0.000 2.426 128 K HA 0.441 4.763 4.320 0.003 0.000 0.254 128 K C -3.111 173.630 176.600 0.234 0.000 0.936 128 K CA -2.360 54.004 56.287 0.128 0.000 0.801 128 K CB 2.365 34.978 32.500 0.188 0.000 1.139 128 K HN 0.070 nan 8.250 nan 0.000 0.424 129 P HA 0.349 nan 4.420 nan 0.000 0.285 129 P C -0.313 177.028 177.300 0.068 0.000 1.259 129 P CA -0.080 63.171 63.100 0.252 0.000 0.794 129 P CB 1.619 33.490 31.700 0.285 0.000 0.940 130 G N 0.984 109.700 108.800 -0.139 0.000 2.337 130 G HA2 0.359 4.321 3.960 0.003 0.000 0.298 130 G HA3 0.359 4.321 3.960 0.003 0.000 0.298 130 G C -1.203 173.317 174.900 -0.634 0.000 1.335 130 G CA -0.422 44.030 45.100 -1.080 0.000 0.875 130 G HN 0.482 nan 8.290 nan 0.000 0.579 131 V N -2.001 117.434 119.914 -0.798 0.000 2.481 131 V HA 0.925 5.047 4.120 0.003 0.000 0.286 131 V C -0.569 175.274 176.094 -0.418 0.000 1.042 131 V CA -0.897 61.207 62.300 -0.327 0.000 0.928 131 V CB 0.859 32.554 31.823 -0.213 0.000 0.986 131 V HN 0.738 nan 8.190 nan 0.000 0.462 132 F N 1.556 121.463 119.950 -0.073 0.000 2.591 132 F HA 0.622 5.151 4.527 0.003 0.000 0.309 132 F C 0.076 175.860 175.800 -0.027 0.000 1.098 132 F CA -1.015 56.987 58.000 0.003 0.000 0.937 132 F CB 2.249 41.288 39.000 0.065 0.000 1.250 132 F HN 0.424 nan 8.300 nan 0.000 0.447 133 V N 2.673 122.652 119.914 0.108 0.000 2.843 133 V HA 0.081 4.203 4.120 0.003 0.000 0.305 133 V C -0.714 175.262 176.094 -0.197 0.000 1.065 133 V CA -0.043 62.164 62.300 -0.154 0.000 1.116 133 V CB 0.684 32.344 31.823 -0.272 0.000 0.968 133 V HN 0.642 nan 8.190 nan 0.000 0.487 134 Y N 2.563 122.696 120.300 -0.278 0.000 2.536 134 Y HA 0.876 5.428 4.550 0.003 0.000 0.347 134 Y C -0.558 175.173 175.900 -0.282 0.000 1.000 134 Y CA -1.421 56.402 58.100 -0.462 0.000 1.051 134 Y CB 1.504 39.510 38.460 -0.757 0.000 1.259 134 Y HN 0.850 nan 8.280 nan 0.000 0.468 135 H N -0.215 118.832 119.070 -0.039 0.000 3.042 135 H HA 0.496 5.054 4.556 0.003 0.000 0.346 135 H C -1.461 174.022 175.328 0.259 0.000 1.294 135 H CA -1.525 54.606 56.048 0.138 0.000 1.141 135 H CB 0.749 30.532 29.762 0.034 0.000 1.872 135 H HN 1.141 nan 8.280 nan 0.000 0.541 136 C N 1.798 121.426 119.300 0.548 0.000 2.657 136 C HA 0.768 5.230 4.460 0.003 0.000 0.404 136 C C 0.738 175.937 174.990 0.348 0.000 1.291 136 C CA 0.689 59.931 59.018 0.373 0.000 2.218 136 C CB -0.902 27.000 27.740 0.270 0.000 2.687 136 C HN 1.034 nan 8.230 nan 0.000 0.634 137 A N 5.889 128.810 122.820 0.169 0.000 3.399 137 A HA 0.505 4.827 4.320 0.003 0.000 0.262 137 A C -2.953 174.645 177.584 0.022 0.000 1.145 137 A CA -0.639 51.490 52.037 0.153 0.000 0.916 137 A CB 0.165 19.301 19.000 0.226 0.000 1.360 137 A HN 0.706 nan 8.150 nan 0.000 0.628 138 P HA 0.372 nan 4.420 nan 0.000 0.276 138 P C -2.702 174.577 177.300 -0.035 0.000 1.235 138 P CA -1.127 61.899 63.100 -0.124 0.000 0.772 138 P CB 0.219 31.732 31.700 -0.312 0.000 0.871 139 P HA 0.001 nan 4.420 nan 0.000 0.260 139 P C 1.102 178.415 177.300 0.021 0.000 1.172 139 P CA 1.568 64.677 63.100 0.016 0.000 0.760 139 P CB -0.061 31.645 31.700 0.010 0.000 0.773 140 G N 2.943 111.769 108.800 0.044 0.000 2.195 140 G HA2 -0.301 3.661 3.960 0.003 0.000 0.246 140 G HA3 -0.301 3.661 3.960 0.003 0.000 0.246 140 G C 0.409 175.370 174.900 0.101 0.000 0.984 140 G CA 0.207 45.337 45.100 0.051 0.000 0.633 140 G HN 0.518 nan 8.290 nan 0.000 0.525 141 M N 0.669 120.353 119.600 0.140 0.000 3.181 141 M HA 0.332 4.814 4.480 0.003 0.000 0.422 141 M C 1.573 178.066 176.300 0.321 0.000 1.481 141 M CA -0.188 55.297 55.300 0.308 0.000 0.783 141 M CB 1.346 34.207 32.600 0.435 0.000 1.437 141 M HN 0.018 nan 8.290 nan 0.000 0.505 142 V N 1.653 121.683 119.914 0.194 0.000 2.237 142 V HA -0.141 3.981 4.120 0.003 0.000 0.245 142 V C -0.530 175.682 176.094 0.197 0.000 1.046 142 V CA 2.023 64.425 62.300 0.169 0.000 1.007 142 V CB -1.505 30.399 31.823 0.135 0.000 0.638 142 V HN 0.367 nan 8.190 nan 0.000 0.445 143 P HA -0.205 nan 4.420 nan 0.000 0.218 143 P C 1.460 178.878 177.300 0.197 0.000 1.149 143 P CA 1.700 64.865 63.100 0.109 0.000 0.817 143 P CB -0.191 31.532 31.700 0.038 0.000 0.785 144 W N 1.248 122.597 121.300 0.081 0.000 2.363 144 W HA -0.151 4.511 4.660 0.004 0.000 0.296 144 W C 2.433 179.027 176.519 0.125 0.000 1.212 144 W CA 1.511 58.898 57.345 0.070 0.000 1.260 144 W CB -1.226 28.320 29.460 0.143 0.000 1.131 144 W HN 0.095 nan 8.180 nan 0.000 0.530 145 H N -1.388 117.706 119.070 0.039 0.000 2.357 145 H HA -0.124 4.434 4.556 0.003 0.000 0.301 145 H C 2.202 177.492 175.328 -0.063 0.000 1.082 145 H CA 1.968 57.948 56.048 -0.114 0.000 1.342 145 H CB -0.432 29.341 29.762 0.018 0.000 1.389 145 H HN -0.013 nan 8.280 nan 0.000 0.511 146 V N 1.310 121.300 119.914 0.128 0.000 2.295 146 V HA -0.202 3.920 4.120 0.003 0.000 0.246 146 V C 2.748 178.837 176.094 -0.008 0.000 1.049 146 V CA 1.759 64.083 62.300 0.041 0.000 1.024 146 V CB -0.523 31.267 31.823 -0.055 0.000 0.648 146 V HN 0.390 nan 8.190 nan 0.000 0.447 147 V N -2.631 117.296 119.914 0.021 0.000 3.510 147 V HA 0.066 4.188 4.120 0.003 0.000 0.270 147 V C 1.682 177.828 176.094 0.087 0.000 1.201 147 V CA 1.497 63.833 62.300 0.059 0.000 1.166 147 V CB -0.184 31.760 31.823 0.201 0.000 0.825 147 V HN 0.433 nan 8.190 nan 0.000 0.484 148 S N 0.913 116.609 115.700 -0.007 0.000 2.631 148 S HA 0.464 4.936 4.470 0.003 0.000 0.217 148 S C 1.555 176.190 174.600 0.058 0.000 0.958 148 S CA 0.684 58.888 58.200 0.006 0.000 0.920 148 S CB 0.157 63.154 63.200 -0.339 0.000 0.776 148 S HN 1.354 nan 8.310 nan 0.000 0.517 149 G N 1.534 110.329 108.800 -0.009 0.000 2.144 149 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 149 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 149 G C 0.178 175.072 174.900 -0.010 0.000 0.988 149 G CA -0.022 45.061 45.100 -0.028 0.000 0.659 149 G HN 0.486 nan 8.290 nan 0.000 0.522 150 M N 1.611 121.200 119.600 -0.019 0.000 3.586 150 M HA 0.404 4.886 4.480 0.003 0.000 0.225 150 M C 0.285 176.753 176.300 0.281 0.000 1.428 150 M CA 0.105 55.400 55.300 -0.009 0.000 1.613 150 M CB -0.624 31.886 32.600 -0.150 0.000 1.063 150 M HN 0.573 nan 8.290 nan 0.000 0.593 151 N N -0.186 118.672 118.700 0.264 0.000 2.710 151 N HA 0.865 5.607 4.740 0.003 0.000 0.257 151 N C -0.847 174.540 175.510 -0.206 0.000 1.327 151 N CA -0.835 52.266 53.050 0.086 0.000 0.861 151 N CB 1.396 39.891 38.487 0.014 0.000 1.532 151 N HN 0.173 nan 8.380 nan 0.000 0.499 152 G N -0.823 107.458 108.800 -0.865 0.000 2.772 152 G HA2 0.894 4.856 3.960 0.003 0.000 0.284 152 G HA3 0.894 4.856 3.960 0.003 0.000 0.284 152 G C -1.788 172.541 174.900 -0.952 0.000 1.217 152 G CA -0.309 44.242 45.100 -0.916 0.000 0.831 152 G HN 1.056 nan 8.290 nan 0.000 0.523 153 A N -0.969 121.411 122.820 -0.734 0.000 2.609 153 A HA 0.832 5.154 4.320 0.003 0.000 0.291 153 A C -0.973 176.573 177.584 -0.064 0.000 1.096 153 A CA -0.207 51.615 52.037 -0.357 0.000 0.684 153 A CB 1.303 20.058 19.000 -0.408 0.000 1.282 153 A HN 1.894 nan 8.150 nan 0.000 0.412 154 I N -1.702 118.919 120.570 0.085 0.000 3.002 154 I HA 0.869 5.041 4.170 0.003 0.000 0.310 154 I C -0.708 175.434 176.117 0.041 0.000 1.087 154 I CA -1.155 60.186 61.300 0.068 0.000 1.017 154 I CB 2.238 40.346 38.000 0.179 0.000 1.226 154 I HN 0.780 nan 8.210 nan 0.000 0.443 155 M N 4.597 124.192 119.600 -0.008 0.000 2.253 155 M HA 0.563 5.045 4.480 0.003 0.000 0.314 155 M C -1.916 174.411 176.300 0.046 0.000 1.019 155 M CA -0.687 54.624 55.300 0.020 0.000 0.932 155 M CB 1.890 34.459 32.600 -0.051 0.000 1.606 155 M HN 0.535 nan 8.290 nan 0.000 0.430 156 V N 6.741 126.741 119.914 0.142 0.000 2.277 156 V HA 0.337 4.459 4.120 0.003 0.000 0.269 156 V C -0.038 176.170 176.094 0.191 0.000 1.036 156 V CA -0.572 61.798 62.300 0.116 0.000 0.821 156 V CB 0.694 32.612 31.823 0.158 0.000 1.052 156 V HN 0.832 nan 8.190 nan 0.000 0.462 157 L N 6.994 128.227 121.223 0.016 0.000 2.417 157 L HA 0.342 4.684 4.340 0.003 0.000 0.268 157 L C -2.021 174.934 176.870 0.142 0.000 1.158 157 L CA -1.552 53.306 54.840 0.030 0.000 0.819 157 L CB 1.004 42.928 42.059 -0.224 0.000 1.112 157 L HN 0.363 nan 8.230 nan 0.000 0.458 158 P HA 0.064 nan 4.420 nan 0.000 0.269 158 P C 0.020 177.459 177.300 0.233 0.000 1.215 158 P CA -0.149 63.047 63.100 0.159 0.000 0.780 158 P CB 0.470 32.232 31.700 0.103 0.000 0.898 159 R N 1.332 121.934 120.500 0.171 0.000 2.120 159 R HA -0.127 4.215 4.340 0.003 0.000 0.234 159 R C 1.001 177.326 176.300 0.041 0.000 1.123 159 R CA 1.176 57.330 56.100 0.091 0.000 0.975 159 R CB -0.239 30.074 30.300 0.022 0.000 0.866 159 R HN 0.511 nan 8.270 nan 0.000 0.446 160 E N 0.166 120.421 120.200 0.091 0.000 2.476 160 E HA 0.130 4.482 4.350 0.003 0.000 0.191 160 E C 0.818 177.496 176.600 0.130 0.000 1.064 160 E CA 0.358 56.832 56.400 0.123 0.000 0.866 160 E CB 0.192 30.001 29.700 0.182 0.000 0.952 160 E HN 0.433 nan 8.360 nan 0.000 0.492 161 G N 0.759 109.609 108.800 0.083 0.000 2.741 161 G HA2 -0.285 3.677 3.960 0.003 0.000 0.222 161 G HA3 -0.285 3.677 3.960 0.003 0.000 0.222 161 G C -0.255 174.539 174.900 -0.176 0.000 1.364 161 G CA -0.431 44.641 45.100 -0.046 0.000 0.866 161 G HN 0.180 nan 8.290 nan 0.000 0.555 162 L N 0.439 121.459 121.223 -0.338 0.000 2.452 162 L HA 0.594 4.936 4.340 0.003 0.000 0.267 162 L C 0.689 177.247 176.870 -0.520 0.000 1.188 162 L CA -0.221 54.365 54.840 -0.423 0.000 0.821 162 L CB 0.801 42.613 42.059 -0.412 0.000 1.102 162 L HN 0.696 nan 8.230 nan 0.000 0.470 163 H N -1.145 117.850 119.070 -0.124 0.000 2.961 163 H HA 0.263 4.821 4.556 0.003 0.000 0.371 163 H C -0.851 174.433 175.328 -0.072 0.000 1.190 163 H CA -0.926 55.061 56.048 -0.101 0.000 1.138 163 H CB 1.483 31.209 29.762 -0.059 0.000 1.816 163 H HN 0.641 nan 8.280 nan 0.000 0.551 164 D N 0.214 120.562 120.400 -0.087 0.000 2.440 164 D HA 0.104 4.746 4.640 0.003 0.000 0.269 164 D C 1.584 177.890 176.300 0.011 0.000 1.249 164 D CA -0.235 53.667 54.000 -0.164 0.000 1.055 164 D CB -0.026 40.600 40.800 -0.290 0.000 1.104 164 D HN 0.654 nan 8.370 nan 0.000 0.561 165 G N -1.320 107.489 108.800 0.015 0.000 2.559 165 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 165 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 165 G C 1.060 175.975 174.900 0.026 0.000 1.126 165 G CA 0.289 45.409 45.100 0.034 0.000 0.778 165 G HN 0.456 nan 8.290 nan 0.000 0.543 166 K N -0.550 119.861 120.400 0.018 0.000 2.373 166 K HA 0.336 4.658 4.320 0.003 0.000 0.202 166 K C 1.452 178.056 176.600 0.006 0.000 1.025 166 K CA 0.339 56.632 56.287 0.010 0.000 1.115 166 K CB 0.731 33.236 32.500 0.009 0.000 0.858 166 K HN 0.191 nan 8.250 nan 0.000 0.525 167 G N 2.015 110.826 108.800 0.018 0.000 2.148 167 G HA2 -0.256 3.706 3.960 0.003 0.000 0.254 167 G HA3 -0.256 3.706 3.960 0.003 0.000 0.254 167 G C -0.321 174.653 174.900 0.123 0.000 0.981 167 G CA -0.074 45.026 45.100 -0.000 0.000 0.670 167 G HN 0.101 nan 8.290 nan 0.000 0.528 168 K N 0.794 121.248 120.400 0.091 0.000 2.322 168 K HA 0.587 4.909 4.320 0.003 0.000 0.283 168 K C 0.849 177.463 176.600 0.023 0.000 1.042 168 K CA 0.260 56.582 56.287 0.060 0.000 0.958 168 K CB 1.253 33.740 32.500 -0.022 0.000 0.984 168 K HN 0.768 nan 8.250 nan 0.000 0.473 169 A N 4.327 127.127 122.820 -0.032 0.000 2.567 169 A HA 0.079 4.401 4.320 0.003 0.000 0.240 169 A C 0.007 177.387 177.584 -0.341 0.000 1.053 169 A CA 0.154 51.981 52.037 -0.351 0.000 0.755 169 A CB -0.236 18.619 19.000 -0.242 0.000 0.978 169 A HN 0.666 nan 8.150 nan 0.000 0.507 170 L N 3.136 124.089 121.223 -0.450 0.000 2.319 170 L HA 0.395 4.737 4.340 0.003 0.000 0.281 170 L C -0.211 176.545 176.870 -0.189 0.000 1.005 170 L CA -0.167 54.396 54.840 -0.463 0.000 0.828 170 L CB 1.936 43.500 42.059 -0.825 0.000 1.227 170 L HN 0.701 nan 8.230 nan 0.000 0.415 171 T N 2.001 116.563 114.554 0.014 0.000 2.791 171 T HA 0.418 4.770 4.350 0.003 0.000 0.288 171 T C -0.594 174.235 174.700 0.216 0.000 0.999 171 T CA -0.449 61.657 62.100 0.010 0.000 0.952 171 T CB 0.519 69.333 68.868 -0.090 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.845 121.278 120.300 0.221 0.000 2.301 172 Y HA 0.502 5.054 4.550 0.003 0.000 0.325 172 Y C 0.751 176.643 175.900 -0.013 0.000 1.203 172 Y CA -1.130 56.989 58.100 0.033 0.000 1.255 172 Y CB 0.547 38.969 38.460 -0.062 0.000 1.232 172 Y HN 0.426 nan 8.280 nan 0.000 0.501 173 D N 1.106 121.582 120.400 0.128 0.000 2.240 173 D HA -0.013 4.629 4.640 0.003 0.000 0.206 173 D C 0.094 176.460 176.300 0.110 0.000 0.963 173 D CA 1.042 55.087 54.000 0.075 0.000 0.863 173 D CB 0.327 41.154 40.800 0.045 0.000 0.973 173 D HN 0.743 nan 8.370 nan 0.000 0.501 174 K N -0.168 120.315 120.400 0.139 0.000 2.533 174 K HA 0.590 4.912 4.320 0.003 0.000 0.272 174 K C -1.411 175.138 176.600 -0.085 0.000 0.985 174 K CA -0.839 55.470 56.287 0.036 0.000 0.876 174 K CB 2.521 34.957 32.500 -0.107 0.000 1.452 174 K HN -0.075 nan 8.250 nan 0.000 0.439 175 I N 1.040 121.459 120.570 -0.252 0.000 2.686 175 I HA 0.498 4.670 4.170 0.003 0.000 0.295 175 I C -1.914 173.972 176.117 -0.386 0.000 1.114 175 I CA -0.876 60.215 61.300 -0.348 0.000 1.038 175 I CB 1.672 39.443 38.000 -0.382 0.000 1.238 175 I HN 0.699 nan 8.210 nan 0.000 0.420 176 Y N 5.878 126.144 120.300 -0.056 0.000 2.536 176 Y HA 0.438 4.990 4.550 0.003 0.000 0.347 176 Y C -1.158 174.731 175.900 -0.019 0.000 1.000 176 Y CA -0.556 57.493 58.100 -0.084 0.000 1.051 176 Y CB 1.813 40.188 38.460 -0.141 0.000 1.259 176 Y HN 0.423 nan 8.280 nan 0.000 0.468 177 Y N 2.389 122.687 120.300 -0.003 0.000 2.345 177 Y HA 0.647 5.199 4.550 0.003 0.000 0.331 177 Y C -1.444 174.359 175.900 -0.161 0.000 0.959 177 Y CA -1.904 56.153 58.100 -0.072 0.000 1.204 177 Y CB 0.750 39.175 38.460 -0.057 0.000 1.135 177 Y HN 0.341 nan 8.280 nan 0.000 0.477 178 V N 6.595 126.230 119.914 -0.465 0.000 2.318 178 V HA 0.513 4.635 4.120 0.003 0.000 0.271 178 V C 0.638 176.154 176.094 -0.964 0.000 1.030 178 V CA -0.383 61.456 62.300 -0.768 0.000 0.844 178 V CB 0.874 32.215 31.823 -0.804 0.000 1.015 178 V HN 0.985 nan 8.190 nan 0.000 0.460 179 G N 3.549 111.749 108.800 -0.999 0.000 2.325 179 G HA2 0.509 4.471 3.960 0.003 0.000 0.298 179 G HA3 0.509 4.471 3.960 0.003 0.000 0.298 179 G C -0.492 174.223 174.900 -0.308 0.000 1.134 179 G CA -0.314 44.414 45.100 -0.619 0.000 0.876 179 G HN 0.708 nan 8.290 nan 0.000 0.452 180 E N 1.252 121.357 120.200 -0.157 0.000 2.175 180 E HA 0.402 4.754 4.350 0.003 0.000 0.278 180 E C -0.774 175.808 176.600 -0.030 0.000 0.969 180 E CA -0.679 55.775 56.400 0.090 0.000 0.796 180 E CB 1.225 31.115 29.700 0.317 0.000 1.104 180 E HN 0.345 nan 8.360 nan 0.000 0.395 181 Q N 3.707 123.437 119.800 -0.115 0.000 2.325 181 Q HA 0.191 4.533 4.340 0.003 0.000 0.270 181 Q C -1.731 174.033 176.000 -0.392 0.000 1.020 181 Q CA -0.838 54.755 55.803 -0.350 0.000 0.785 181 Q CB 1.253 29.605 28.738 -0.643 0.000 1.259 181 Q HN 0.531 nan 8.270 nan 0.000 0.452 182 D N 3.466 123.683 120.400 -0.305 0.000 2.295 182 D HA 0.244 4.886 4.640 0.003 0.000 0.248 182 D C -0.778 175.307 176.300 -0.358 0.000 1.154 182 D CA -0.069 53.770 54.000 -0.269 0.000 0.857 182 D CB 0.326 41.065 40.800 -0.102 0.000 1.117 182 D HN 0.223 nan 8.370 nan 0.000 0.468 183 F N 1.139 120.945 119.950 -0.241 0.000 2.492 183 F HA 0.363 4.892 4.527 0.003 0.000 0.327 183 F C -0.407 175.164 175.800 -0.383 0.000 1.079 183 F CA -1.003 56.901 58.000 -0.161 0.000 0.967 183 F CB 1.510 40.424 39.000 -0.142 0.000 1.169 183 F HN 0.185 nan 8.300 nan 0.000 0.472 184 Y N 1.733 122.211 120.300 0.296 0.000 2.749 184 Y HA 0.509 5.061 4.550 0.003 0.000 0.343 184 Y C -0.706 175.315 175.900 0.202 0.000 1.015 184 Y CA -1.039 57.189 58.100 0.213 0.000 1.270 184 Y CB 1.034 39.581 38.460 0.146 0.000 1.097 184 Y HN 0.148 nan 8.280 nan 0.000 0.571 185 V N 4.752 124.853 119.914 0.312 0.000 2.370 185 V HA 0.396 4.518 4.120 0.003 0.000 0.279 185 V C -2.216 174.120 176.094 0.404 0.000 1.029 185 V CA -2.434 60.040 62.300 0.291 0.000 0.870 185 V CB 1.372 33.255 31.823 0.100 0.000 0.984 185 V HN 0.425 nan 8.190 nan 0.000 0.451 186 P HA 0.288 nan 4.420 nan 0.000 0.269 186 P C -0.431 177.036 177.300 0.279 0.000 1.209 186 P CA -0.045 63.231 63.100 0.293 0.000 0.776 186 P CB 0.584 32.482 31.700 0.330 0.000 0.876 187 R N 1.383 121.960 120.500 0.129 0.000 2.803 187 R HA 0.358 4.700 4.340 0.003 0.000 0.276 187 R C -0.057 176.241 176.300 -0.002 0.000 0.978 187 R CA -0.866 55.225 56.100 -0.013 0.000 0.939 187 R CB 1.111 31.300 30.300 -0.185 0.000 1.179 187 R HN 0.502 nan 8.270 nan 0.000 0.472 188 D N -0.127 120.253 120.400 -0.033 0.000 2.414 188 D HA -0.078 4.564 4.640 0.003 0.000 0.251 188 D C 0.688 176.965 176.300 -0.038 0.000 1.252 188 D CA -0.413 53.571 54.000 -0.027 0.000 0.999 188 D CB 0.452 41.232 40.800 -0.034 0.000 1.093 188 D HN 0.662 nan 8.370 nan 0.000 0.515 189 E N -0.893 119.290 120.200 -0.028 0.000 2.409 189 E HA -0.176 4.176 4.350 0.003 0.000 0.198 189 E C 0.521 177.098 176.600 -0.039 0.000 1.024 189 E CA 0.552 56.936 56.400 -0.028 0.000 0.861 189 E CB -0.409 29.280 29.700 -0.018 0.000 0.788 189 E HN 0.279 nan 8.360 nan 0.000 0.521 190 N N 0.436 119.108 118.700 -0.047 0.000 2.336 190 N HA 0.055 4.797 4.740 0.003 0.000 0.189 190 N C 0.960 176.425 175.510 -0.076 0.000 1.113 190 N CA 0.872 53.891 53.050 -0.052 0.000 0.858 190 N CB 1.191 39.652 38.487 -0.043 0.000 0.970 190 N HN 0.449 nan 8.380 nan 0.000 0.471 191 G N 0.727 109.465 108.800 -0.103 0.000 2.157 191 G HA2 -0.277 3.685 3.960 0.003 0.000 0.248 191 G HA3 -0.277 3.685 3.960 0.003 0.000 0.248 191 G C 0.008 174.755 174.900 -0.255 0.000 0.979 191 G CA 0.017 45.017 45.100 -0.168 0.000 0.650 191 G HN 0.223 nan 8.290 nan 0.000 0.529 192 K N 0.260 120.552 120.400 -0.180 0.000 2.234 192 K HA 0.572 4.894 4.320 0.003 0.000 0.282 192 K C 0.232 176.738 176.600 -0.157 0.000 1.039 192 K CA -0.583 55.611 56.287 -0.155 0.000 0.928 192 K CB 0.281 32.745 32.500 -0.060 0.000 1.039 192 K HN 0.276 nan 8.250 nan 0.000 0.470 193 Y N 2.045 122.357 120.300 0.020 0.000 2.620 193 Y HA -0.042 4.510 4.550 0.003 0.000 0.330 193 Y C 0.825 176.728 175.900 0.005 0.000 1.186 193 Y CA 0.279 58.401 58.100 0.037 0.000 1.467 193 Y CB 0.451 38.943 38.460 0.054 0.000 1.262 193 Y HN 0.266 nan 8.280 nan 0.000 0.550 194 K N 4.063 124.566 120.400 0.171 0.000 2.185 194 K HA 0.299 4.621 4.320 0.003 0.000 0.271 194 K C -0.537 176.035 176.600 -0.046 0.000 1.013 194 K CA -0.640 55.636 56.287 -0.018 0.000 0.943 194 K CB 0.768 33.214 32.500 -0.091 0.000 0.998 194 K HN 0.522 nan 8.250 nan 0.000 0.468 195 K N 1.967 122.228 120.400 -0.231 0.000 2.259 195 K HA 0.386 4.708 4.320 0.003 0.000 0.249 195 K C -1.183 175.194 176.600 -0.373 0.000 0.942 195 K CA -0.745 55.463 56.287 -0.133 0.000 0.816 195 K CB 1.319 33.791 32.500 -0.047 0.000 1.155 195 K HN 0.388 nan 8.250 nan 0.000 0.428 196 Y N 0.071 120.471 120.300 0.167 0.000 2.545 196 Y HA 0.163 4.715 4.550 0.003 0.000 0.348 196 Y C 1.192 177.233 175.900 0.235 0.000 1.002 196 Y CA -0.805 57.395 58.100 0.168 0.000 1.039 196 Y CB 1.879 40.424 38.460 0.141 0.000 1.271 196 Y HN 0.630 nan 8.280 nan 0.000 0.467 197 E N 1.368 121.730 120.200 0.271 0.000 2.046 197 E HA 0.065 4.417 4.350 0.003 0.000 0.190 197 E C 0.030 176.738 176.600 0.179 0.000 0.982 197 E CA 1.013 57.531 56.400 0.197 0.000 0.800 197 E CB 0.204 29.973 29.700 0.115 0.000 0.756 197 E HN 0.558 nan 8.360 nan 0.000 0.449 198 A N 0.162 122.997 122.820 0.024 0.000 2.469 198 A HA 0.409 4.731 4.320 0.003 0.000 0.299 198 A C -2.238 175.071 177.584 -0.458 0.000 1.098 198 A CA -1.399 50.547 52.037 -0.151 0.000 0.737 198 A CB 1.070 20.057 19.000 -0.022 0.000 1.312 198 A HN -0.213 nan 8.150 nan 0.000 0.414 199 P HA -0.137 nan 4.420 nan 0.000 0.215 199 P C 1.686 179.067 177.300 0.135 0.000 1.157 199 P CA 2.334 65.267 63.100 -0.278 0.000 0.874 199 P CB 0.104 31.762 31.700 -0.070 0.000 0.790 200 G N -0.126 108.769 108.800 0.159 0.000 2.450 200 G HA2 -0.263 3.699 3.960 0.003 0.000 0.220 200 G HA3 -0.263 3.699 3.960 0.003 0.000 0.220 200 G C 1.178 176.070 174.900 -0.013 0.000 1.130 200 G CA 0.902 46.067 45.100 0.108 0.000 0.760 200 G HN 0.193 nan 8.290 nan 0.000 0.557 201 D N 0.964 121.354 120.400 -0.016 0.000 2.182 201 D HA -0.065 4.577 4.640 0.003 0.000 0.201 201 D C 2.558 178.772 176.300 -0.145 0.000 0.986 201 D CA 1.219 55.229 54.000 0.018 0.000 0.847 201 D CB -0.179 40.719 40.800 0.164 0.000 0.942 201 D HN 0.388 nan 8.370 nan 0.000 0.467 202 A N -0.629 121.939 122.820 -0.419 0.000 2.251 202 A HA -0.020 4.302 4.320 0.003 0.000 0.209 202 A C 1.758 179.090 177.584 -0.421 0.000 1.187 202 A CA -0.125 51.369 52.037 -0.906 0.000 0.823 202 A CB -0.443 18.009 19.000 -0.912 0.000 0.846 202 A HN 0.202 nan 8.150 nan 0.000 0.486 203 Y N 1.004 121.036 120.300 -0.447 0.000 2.070 203 Y HA -0.285 4.267 4.550 0.003 0.000 0.280 203 Y C 2.358 177.986 175.900 -0.452 0.000 1.148 203 Y CA 2.525 60.201 58.100 -0.706 0.000 1.125 203 Y CB -0.168 37.765 38.460 -0.879 0.000 0.975 203 Y HN 0.514 nan 8.280 nan 0.000 0.492 204 E N -0.311 119.808 120.200 -0.136 0.000 2.051 204 E HA -0.253 4.099 4.350 0.003 0.000 0.192 204 E C 1.682 178.200 176.600 -0.137 0.000 0.991 204 E CA 1.743 58.086 56.400 -0.096 0.000 0.799 204 E CB -0.230 29.467 29.700 -0.005 0.000 0.748 204 E HN 0.505 nan 8.360 nan 0.000 0.449 205 D N -0.223 120.118 120.400 -0.099 0.000 2.144 205 D HA -0.108 4.534 4.640 0.003 0.000 0.199 205 D C 1.921 178.194 176.300 -0.044 0.000 0.984 205 D CA 1.562 55.550 54.000 -0.020 0.000 0.834 205 D CB -0.400 40.462 40.800 0.102 0.000 0.955 205 D HN 0.217 nan 8.370 nan 0.000 0.465 206 T N 0.335 114.805 114.554 -0.140 0.000 2.812 206 T HA -0.058 4.294 4.350 0.003 0.000 0.264 206 T C 2.269 176.882 174.700 -0.145 0.000 1.042 206 T CA 0.558 62.612 62.100 -0.077 0.000 1.140 206 T CB -0.237 68.607 68.868 -0.039 0.000 0.870 206 T HN -0.030 nan 8.240 nan 0.000 0.445 207 V N 1.748 121.461 119.914 -0.335 0.000 2.407 207 V HA -0.181 3.941 4.120 0.003 0.000 0.248 207 V C 2.503 178.503 176.094 -0.157 0.000 1.055 207 V CA 1.586 63.701 62.300 -0.309 0.000 1.049 207 V CB -0.567 31.007 31.823 -0.415 0.000 0.662 207 V HN 0.446 nan 8.190 nan 0.000 0.455 208 K N 0.063 120.400 120.400 -0.105 0.000 2.063 208 K HA -0.183 4.139 4.320 0.003 0.000 0.208 208 K C 2.034 178.633 176.600 -0.002 0.000 1.048 208 K CA 1.841 58.104 56.287 -0.040 0.000 0.928 208 K CB -0.191 32.301 32.500 -0.013 0.000 0.713 208 K HN 0.363 nan 8.250 nan 0.000 0.442 209 V N 1.359 121.295 119.914 0.036 0.000 2.358 209 V HA -0.263 3.859 4.120 0.003 0.000 0.246 209 V C 2.341 178.499 176.094 0.106 0.000 1.047 209 V CA 1.865 64.240 62.300 0.127 0.000 1.035 209 V CB -0.405 31.555 31.823 0.229 0.000 0.658 209 V HN 0.381 nan 8.190 nan 0.000 0.452 210 M N -0.458 119.089 119.600 -0.089 0.000 2.149 210 M HA -0.204 4.278 4.480 0.003 0.000 0.261 210 M C 2.344 178.523 176.300 -0.200 0.000 1.064 210 M CA 1.885 56.936 55.300 -0.415 0.000 1.102 210 M CB -0.496 31.825 32.600 -0.465 0.000 1.369 210 M HN 0.186 nan 8.290 nan 0.000 0.408 211 R N -0.238 120.203 120.500 -0.097 0.000 2.237 211 R HA -0.081 4.261 4.340 0.003 0.000 0.219 211 R C 2.183 178.484 176.300 0.001 0.000 1.080 211 R CA 1.658 57.730 56.100 -0.048 0.000 0.995 211 R CB -0.719 29.558 30.300 -0.038 0.000 0.875 211 R HN 0.537 nan 8.270 nan 0.000 0.462 212 T N -1.266 113.310 114.554 0.037 0.000 3.072 212 T HA 0.011 4.363 4.350 0.003 0.000 0.266 212 T C 1.141 175.896 174.700 0.092 0.000 1.127 212 T CA 0.406 62.546 62.100 0.068 0.000 1.107 212 T CB -0.253 68.673 68.868 0.096 0.000 0.910 212 T HN 0.303 nan 8.240 nan 0.000 0.513 213 L N 0.157 121.444 121.223 0.107 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.379 176.625 176.870 0.223 0.000 1.168 213 L CA 0.646 55.577 54.840 0.152 0.000 0.972 213 L CB -2.850 39.261 42.059 0.086 0.000 2.005 213 L HN 0.373 nan 8.230 nan 0.000 0.935 214 T N 0.104 114.818 114.554 0.267 0.000 2.934 214 T HA 0.467 4.819 4.350 0.003 0.000 0.328 214 T C -2.274 172.490 174.700 0.107 0.000 1.068 214 T CA -1.141 61.054 62.100 0.158 0.000 1.018 214 T CB 1.833 70.758 68.868 0.095 0.000 1.009 214 T HN -0.123 nan 8.240 nan 0.000 0.471 215 P HA 0.135 nan 4.420 nan 0.000 0.269 215 P C 1.218 178.395 177.300 -0.204 0.000 1.209 215 P CA -0.258 62.518 63.100 -0.539 0.000 0.776 215 P CB 0.534 31.936 31.700 -0.498 0.000 0.876 216 T N -1.326 113.154 114.554 -0.122 0.000 2.985 216 T HA -0.021 4.331 4.350 0.003 0.000 0.266 216 T C 0.230 174.791 174.700 -0.230 0.000 1.076 216 T CA 1.013 63.113 62.100 -0.000 0.000 1.135 216 T CB -0.569 68.469 68.868 0.283 0.000 0.890 216 T HN 0.477 nan 8.240 nan 0.000 0.480 217 H N -0.887 118.123 119.070 -0.101 0.000 2.894 217 H HA 0.694 5.252 4.556 0.003 0.000 0.367 217 H C -1.519 173.751 175.328 -0.096 0.000 1.144 217 H CA -0.890 55.116 56.048 -0.070 0.000 1.180 217 H CB 2.264 32.018 29.762 -0.013 0.000 1.758 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.122 123.031 119.914 -0.008 0.000 2.447 218 V HA 0.511 4.633 4.120 0.003 0.000 0.292 218 V C -0.579 175.425 176.094 -0.149 0.000 1.021 218 V CA -0.774 61.470 62.300 -0.092 0.000 0.850 218 V CB 1.338 33.087 31.823 -0.122 0.000 1.005 218 V HN 0.676 nan 8.190 nan 0.000 0.426 219 V N 1.275 121.119 119.914 -0.118 0.000 3.040 219 V HA 0.787 4.909 4.120 0.003 0.000 0.312 219 V C -1.222 174.850 176.094 -0.037 0.000 1.115 219 V CA -0.792 61.426 62.300 -0.136 0.000 0.998 219 V CB 2.466 34.312 31.823 0.038 0.000 1.042 219 V HN 0.416 nan 8.190 nan 0.000 0.433 220 F N 1.681 121.587 119.950 -0.075 0.000 2.421 220 F HA 0.570 5.099 4.527 0.003 0.000 0.337 220 F C 1.257 176.972 175.800 -0.141 0.000 1.105 220 F CA -0.768 57.151 58.000 -0.136 0.000 1.049 220 F CB 0.636 39.561 39.000 -0.125 0.000 1.139 220 F HN 0.954 nan 8.300 nan 0.000 0.479 221 N N 1.474 120.175 118.700 0.002 0.000 2.721 221 N HA -0.241 4.501 4.740 0.003 0.000 0.249 221 N C 0.999 176.510 175.510 0.002 0.000 1.072 221 N CA 0.653 53.666 53.050 -0.060 0.000 0.710 221 N CB -0.690 37.744 38.487 -0.088 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -2.090 106.736 108.800 0.044 0.000 2.176 222 G HA2 -0.019 3.943 3.960 0.003 0.000 0.253 222 G HA3 -0.019 3.943 3.960 0.003 0.000 0.253 222 G C -0.037 174.938 174.900 0.124 0.000 0.979 222 G CA 0.651 45.826 45.100 0.124 0.000 0.641 222 G HN 1.363 nan 8.290 nan 0.000 0.530 223 A N -1.344 121.511 122.820 0.060 0.000 2.599 223 A HA 0.747 5.069 4.320 0.003 0.000 0.294 223 A C -0.142 177.430 177.584 -0.021 0.000 1.055 223 A CA 0.087 52.125 52.037 0.002 0.000 0.683 223 A CB 1.036 20.013 19.000 -0.037 0.000 1.278 223 A HN 1.479 nan 8.150 nan 0.000 0.412 224 V N 1.604 121.498 119.914 -0.033 0.000 2.644 224 V HA 0.356 4.478 4.120 0.003 0.000 0.305 224 V C 1.727 177.779 176.094 -0.070 0.000 1.053 224 V CA 2.165 64.429 62.300 -0.059 0.000 1.186 224 V CB 0.384 32.185 31.823 -0.036 0.000 0.895 224 V HN 2.508 nan 8.190 nan 0.000 0.490 225 G N 3.880 112.622 108.800 -0.097 0.000 2.168 225 G HA2 -0.259 3.703 3.960 0.003 0.000 0.263 225 G HA3 -0.259 3.703 3.960 0.003 0.000 0.263 225 G C 0.996 175.845 174.900 -0.086 0.000 0.977 225 G CA 0.539 45.576 45.100 -0.106 0.000 0.659 225 G HN 1.443 nan 8.290 nan 0.000 0.533 226 A N -0.585 122.199 122.820 -0.060 0.000 1.978 226 A HA 0.300 4.622 4.320 0.003 0.000 0.220 226 A C 1.898 179.441 177.584 -0.068 0.000 1.170 226 A CA 1.679 53.688 52.037 -0.046 0.000 0.636 226 A CB -0.137 18.848 19.000 -0.024 0.000 0.810 226 A HN 0.995 nan 8.150 nan 0.000 0.448 227 L N 0.448 121.620 121.223 -0.086 0.000 3.141 227 L HA 0.208 4.550 4.340 0.003 0.000 0.267 227 L C 0.365 177.128 176.870 -0.179 0.000 1.281 227 L CA -0.004 54.749 54.840 -0.146 0.000 1.037 227 L CB 0.111 42.068 42.059 -0.170 0.000 1.407 227 L HN 0.416 nan 8.230 nan 0.000 0.566 228 T N -4.231 110.211 114.554 -0.187 0.000 2.888 228 T HA 0.813 5.165 4.350 0.003 0.000 0.288 228 T C 0.726 175.371 174.700 -0.092 0.000 1.063 228 T CA 0.054 61.991 62.100 -0.272 0.000 1.010 228 T CB 2.508 71.050 68.868 -0.543 0.000 1.214 228 T HN 0.266 nan 8.240 nan 0.000 0.533 229 G N 1.307 110.114 108.800 0.013 0.000 2.591 229 G HA2 -0.298 3.664 3.960 0.003 0.000 0.298 229 G HA3 -0.298 3.664 3.960 0.003 0.000 0.298 229 G C 0.402 175.328 174.900 0.044 0.000 1.195 229 G CA 0.619 45.749 45.100 0.051 0.000 0.989 229 G HN 0.810 nan 8.290 nan 0.000 0.551 230 D N 1.227 121.643 120.400 0.027 0.000 2.371 230 D HA 0.048 4.690 4.640 0.003 0.000 0.221 230 D C 1.914 178.231 176.300 0.028 0.000 0.986 230 D CA 1.078 55.096 54.000 0.030 0.000 0.899 230 D CB 0.032 40.848 40.800 0.027 0.000 0.902 230 D HN 0.547 nan 8.370 nan 0.000 0.530 231 K N 0.169 120.572 120.400 0.004 0.000 2.455 231 K HA 0.336 4.658 4.320 0.003 0.000 0.206 231 K C 0.299 176.849 176.600 -0.083 0.000 1.027 231 K CA -0.305 55.976 56.287 -0.010 0.000 1.113 231 K CB 1.423 33.915 32.500 -0.013 0.000 0.850 231 K HN -0.078 nan 8.250 nan 0.000 0.503 232 A N 1.406 124.184 122.820 -0.069 0.000 2.483 232 A HA 0.175 4.497 4.320 0.003 0.000 0.238 232 A C 0.359 177.788 177.584 -0.258 0.000 1.070 232 A CA -0.032 51.925 52.037 -0.133 0.000 0.770 232 A CB 0.058 19.067 19.000 0.016 0.000 1.008 232 A HN 0.241 nan 8.150 nan 0.000 0.497 233 M N 1.293 120.532 119.600 -0.603 0.000 2.198 233 M HA 0.326 4.808 4.480 0.003 0.000 0.315 233 M C 0.769 176.855 176.300 -0.356 0.000 1.134 233 M CA 0.532 55.303 55.300 -0.882 0.000 1.171 233 M CB 0.700 32.082 32.600 -2.030 0.000 1.413 233 M HN 0.878 nan 8.290 nan 0.000 0.467 234 T N -0.893 113.663 114.554 0.005 0.000 2.906 234 T HA 0.934 5.286 4.350 0.003 0.000 0.295 234 T C -0.919 173.905 174.700 0.208 0.000 1.061 234 T CA -0.883 61.301 62.100 0.140 0.000 1.000 234 T CB 2.055 71.006 68.868 0.137 0.000 1.103 234 T HN 0.885 nan 8.240 nan 0.000 0.486 235 A N 0.562 123.382 122.820 0.000 0.000 2.557 235 A HA 0.989 5.311 4.320 0.003 0.000 0.292 235 A C -1.180 176.334 177.584 -0.116 0.000 1.139 235 A CA -0.709 51.271 52.037 -0.095 0.000 0.665 235 A CB 0.869 19.637 19.000 -0.387 0.000 1.285 235 A HN 1.782 nan 8.150 nan 0.000 0.433 236 A N -0.349 122.434 122.820 -0.061 0.000 2.380 236 A HA 0.694 5.016 4.320 0.003 0.000 0.315 236 A C -0.291 177.309 177.584 0.027 0.000 1.101 236 A CA -0.511 51.520 52.037 -0.009 0.000 0.771 236 A CB 0.922 19.938 19.000 0.027 0.000 1.287 236 A HN 1.661 nan 8.150 nan 0.000 0.436 237 V N 1.508 121.461 119.914 0.065 0.000 2.681 237 V HA 0.315 4.437 4.120 0.003 0.000 0.306 237 V C 1.685 177.817 176.094 0.064 0.000 1.077 237 V CA 2.260 64.618 62.300 0.097 0.000 1.224 237 V CB 0.126 32.003 31.823 0.090 0.000 0.879 237 V HN 2.149 nan 8.190 nan 0.000 0.494 238 G N 3.401 112.231 108.800 0.051 0.000 2.241 238 G HA2 -0.254 3.708 3.960 0.003 0.000 0.244 238 G HA3 -0.254 3.708 3.960 0.003 0.000 0.244 238 G C 0.210 175.128 174.900 0.031 0.000 0.998 238 G CA 0.319 45.434 45.100 0.026 0.000 0.621 238 G HN 0.766 nan 8.290 nan 0.000 0.519 239 E N 1.052 121.288 120.200 0.061 0.000 2.331 239 E HA 0.517 4.869 4.350 0.003 0.000 0.272 239 E C 0.075 176.700 176.600 0.041 0.000 1.036 239 E CA -0.395 56.043 56.400 0.064 0.000 0.864 239 E CB 0.346 30.095 29.700 0.081 0.000 1.035 239 E HN 0.307 nan 8.360 nan 0.000 0.408 240 K N 2.779 123.170 120.400 -0.015 0.000 2.240 240 K HA 0.347 4.669 4.320 0.003 0.000 0.271 240 K C -1.243 175.213 176.600 -0.240 0.000 1.018 240 K CA -0.628 55.544 56.287 -0.192 0.000 0.874 240 K CB 1.694 34.140 32.500 -0.089 0.000 1.098 240 K HN 0.202 nan 8.250 nan 0.000 0.458 241 V N 4.387 124.105 119.914 -0.325 0.000 2.495 241 V HA 0.327 4.449 4.120 0.003 0.000 0.298 241 V C -0.801 175.106 176.094 -0.312 0.000 1.031 241 V CA -1.043 61.167 62.300 -0.149 0.000 0.871 241 V CB 1.657 33.582 31.823 0.170 0.000 0.988 241 V HN 0.562 nan 8.190 nan 0.000 0.432 242 L N 6.234 127.288 121.223 -0.280 0.000 2.282 242 L HA 0.631 4.973 4.340 0.003 0.000 0.288 242 L C -0.556 176.283 176.870 -0.052 0.000 1.033 242 L CA 0.226 54.943 54.840 -0.205 0.000 0.807 242 L CB 1.057 42.828 42.059 -0.480 0.000 1.209 242 L HN 0.551 nan 8.230 nan 0.000 0.423 243 I N 6.110 126.731 120.570 0.085 0.000 2.359 243 I HA 0.306 4.478 4.170 0.003 0.000 0.284 243 I C -0.590 175.654 176.117 0.212 0.000 1.018 243 I CA -0.778 60.615 61.300 0.155 0.000 1.173 243 I CB 1.497 39.585 38.000 0.147 0.000 1.326 243 I HN 0.220 nan 8.210 nan 0.000 0.462 244 V N 5.650 125.676 119.914 0.187 0.000 2.498 244 V HA 0.226 4.348 4.120 0.003 0.000 0.279 244 V C -0.366 175.932 176.094 0.341 0.000 1.048 244 V CA -0.283 62.160 62.300 0.238 0.000 0.967 244 V CB 1.044 32.950 31.823 0.139 0.000 0.988 244 V HN 0.641 nan 8.190 nan 0.000 0.473 245 H N 2.613 121.833 119.070 0.250 0.000 2.667 245 H HA 0.662 5.220 4.556 0.003 0.000 0.353 245 H C -0.309 175.128 175.328 0.182 0.000 1.072 245 H CA -0.173 55.996 56.048 0.202 0.000 1.214 245 H CB 1.645 31.552 29.762 0.242 0.000 1.600 245 H HN 0.803 nan 8.280 nan 0.000 0.527 246 S N 4.467 120.337 115.700 0.283 0.000 2.599 246 S HA 0.477 4.949 4.470 0.003 0.000 0.287 246 S C -1.220 173.478 174.600 0.163 0.000 1.105 246 S CA -0.959 57.374 58.200 0.222 0.000 0.899 246 S CB 2.477 65.792 63.200 0.193 0.000 1.100 246 S HN 0.604 nan 8.310 nan 0.000 0.482 247 Q N 0.527 120.387 119.800 0.101 0.000 2.374 247 Q HA 0.499 4.841 4.340 0.003 0.000 0.250 247 Q C 0.136 176.143 176.000 0.012 0.000 0.918 247 Q CA -0.334 55.499 55.803 0.050 0.000 0.778 247 Q CB 1.664 30.437 28.738 0.058 0.000 1.328 247 Q HN 0.976 nan 8.270 nan 0.000 0.445 248 A N 3.166 125.972 122.820 -0.024 0.000 2.119 248 A HA -0.058 4.264 4.320 0.003 0.000 0.216 248 A C 1.229 178.777 177.584 -0.060 0.000 1.152 248 A CA 1.706 53.712 52.037 -0.052 0.000 0.708 248 A CB 0.152 19.092 19.000 -0.099 0.000 0.805 248 A HN 0.631 nan 8.150 nan 0.000 0.460 249 N N -1.983 116.697 118.700 -0.032 0.000 2.266 249 N HA 0.139 4.881 4.740 0.003 0.000 0.217 249 N C 0.200 175.725 175.510 0.024 0.000 1.211 249 N CA 0.012 53.054 53.050 -0.014 0.000 0.881 249 N CB 0.521 39.006 38.487 -0.004 0.000 1.153 249 N HN 0.338 nan 8.380 nan 0.000 0.489 250 R N 0.239 120.754 120.500 0.025 0.000 2.698 250 R HA 0.261 4.603 4.340 0.003 0.000 0.275 250 R C -1.457 174.841 176.300 -0.003 0.000 1.001 250 R CA -0.642 55.481 56.100 0.038 0.000 0.896 250 R CB 0.950 31.292 30.300 0.070 0.000 1.218 250 R HN 0.021 nan 8.270 nan 0.000 0.462 251 D N 1.280 121.676 120.400 -0.006 0.000 2.449 251 D HA 0.081 4.723 4.640 0.003 0.000 0.236 251 D C -0.147 176.077 176.300 -0.126 0.000 1.149 251 D CA 0.801 54.722 54.000 -0.131 0.000 0.878 251 D CB 1.426 42.249 40.800 0.038 0.000 1.198 251 D HN 0.412 nan 8.370 nan 0.000 0.446 252 T N -0.310 114.069 114.554 -0.291 0.000 2.865 252 T HA 0.596 4.948 4.350 0.003 0.000 0.294 252 T C -1.315 173.228 174.700 -0.262 0.000 1.119 252 T CA -0.986 61.005 62.100 -0.183 0.000 1.007 252 T CB 1.065 69.873 68.868 -0.099 0.000 1.225 252 T HN 0.521 nan 8.240 nan 0.000 0.515 253 R N 1.798 122.202 120.500 -0.160 0.000 2.718 253 R HA 0.393 4.736 4.340 0.003 0.000 0.266 253 R C -3.230 172.855 176.300 -0.359 0.000 1.776 253 R CA -1.740 54.283 56.100 -0.129 0.000 1.567 253 R CB 0.728 31.089 30.300 0.102 0.000 1.336 253 R HN 0.310 nan 8.270 nan 0.000 0.619 254 P HA 0.077 nan 4.420 nan 0.000 0.271 254 P C -1.115 175.444 177.300 -1.236 0.000 1.218 254 P CA 0.032 62.518 63.100 -1.023 0.000 0.780 254 P CB 0.509 31.514 31.700 -1.158 0.000 0.901 255 H N 1.285 119.765 119.070 -0.982 0.000 2.947 255 H HA 0.503 5.061 4.556 0.003 0.000 0.354 255 H C -1.621 173.502 175.328 -0.342 0.000 1.085 255 H CA -0.922 54.729 56.048 -0.662 0.000 1.253 255 H CB 0.848 30.482 29.762 -0.212 0.000 1.757 255 H HN 0.178 nan 8.280 nan 0.000 0.523 256 L N 6.823 127.834 121.223 -0.353 0.000 2.270 256 L HA 0.389 4.731 4.340 0.003 0.000 0.286 256 L C -0.926 175.967 176.870 0.037 0.000 1.059 256 L CA -0.115 54.758 54.840 0.055 0.000 0.839 256 L CB -0.140 41.937 42.059 0.028 0.000 1.221 256 L HN 0.627 nan 8.230 nan 0.000 0.431 257 I N 6.586 127.372 120.570 0.360 0.000 2.494 257 I HA 0.265 4.437 4.170 0.003 0.000 0.289 257 I C 1.381 177.644 176.117 0.242 0.000 1.106 257 I CA 0.932 62.443 61.300 0.352 0.000 1.369 257 I CB 0.008 38.167 38.000 0.265 0.000 1.410 257 I HN 0.910 nan 8.210 nan 0.000 0.523 258 G N 4.019 112.898 108.800 0.132 0.000 2.195 258 G HA2 -0.148 3.814 3.960 0.003 0.000 0.224 258 G HA3 -0.148 3.814 3.960 0.003 0.000 0.224 258 G C 0.287 175.304 174.900 0.195 0.000 0.990 258 G CA -0.274 44.860 45.100 0.057 0.000 0.639 258 G HN 0.933 nan 8.290 nan 0.000 0.514 259 G N -1.320 107.493 108.800 0.023 0.000 3.262 259 G HA2 0.772 4.734 3.960 0.003 0.000 0.229 259 G HA3 0.772 4.734 3.960 0.003 0.000 0.229 259 G C -0.898 173.443 174.900 -0.931 0.000 1.280 259 G CA -0.269 44.609 45.100 -0.369 0.000 0.951 259 G HN 0.593 nan 8.290 nan 0.000 0.589 260 H N -2.613 115.930 119.070 -0.878 0.000 2.960 260 H HA 0.549 5.106 4.556 0.003 0.000 0.323 260 H C -0.064 174.959 175.328 -0.508 0.000 1.326 260 H CA -0.165 55.616 56.048 -0.445 0.000 1.124 260 H CB 1.782 31.422 29.762 -0.205 0.000 1.853 260 H HN 0.792 nan 8.280 nan 0.000 0.536 261 G N 0.267 108.985 108.800 -0.137 0.000 2.504 261 G HA2 0.143 4.105 3.960 0.003 0.000 0.326 261 G HA3 0.143 4.105 3.960 0.003 0.000 0.326 261 G C -0.215 174.536 174.900 -0.248 0.000 1.073 261 G CA -0.396 44.434 45.100 -0.450 0.000 1.030 261 G HN 0.586 nan 8.290 nan 0.000 0.448 262 D N 1.200 121.556 120.400 -0.074 0.000 2.117 262 D HA -0.054 4.588 4.640 0.003 0.000 0.197 262 D C -0.086 175.802 176.300 -0.686 0.000 0.987 262 D CA 1.554 55.388 54.000 -0.277 0.000 0.829 262 D CB 0.103 40.809 40.800 -0.156 0.000 0.961 262 D HN 0.512 nan 8.370 nan 0.000 0.460 263 Y N -0.780 119.398 120.300 -0.203 0.000 2.373 263 Y HA 0.481 5.033 4.550 0.003 0.000 0.336 263 Y C -0.425 175.131 175.900 -0.574 0.000 0.979 263 Y CA -0.964 56.855 58.100 -0.467 0.000 1.080 263 Y CB 2.298 40.368 38.460 -0.649 0.000 1.190 263 Y HN -0.418 nan 8.280 nan 0.000 0.446 264 V N 2.622 122.226 119.914 -0.517 0.000 2.482 264 V HA 0.209 4.331 4.120 0.003 0.000 0.295 264 V C -0.989 174.899 176.094 -0.343 0.000 1.026 264 V CA -1.181 60.837 62.300 -0.470 0.000 0.856 264 V CB 1.430 32.872 31.823 -0.635 0.000 1.001 264 V HN 0.784 nan 8.190 nan 0.000 0.424 265 W N 4.018 125.322 121.300 0.007 0.000 2.247 265 W HA 0.337 4.999 4.660 0.003 0.000 0.394 265 W C 1.049 177.572 176.519 0.006 0.000 0.939 265 W CA -0.265 57.110 57.345 0.049 0.000 1.548 265 W CB 0.616 30.160 29.460 0.140 0.000 1.610 265 W HN 0.813 nan 8.180 nan 0.000 0.336 266 A N 1.811 124.718 122.820 0.145 0.000 2.014 266 A HA -0.167 4.155 4.320 0.003 0.000 0.218 266 A C 2.112 179.781 177.584 0.143 0.000 1.163 266 A CA 2.046 54.181 52.037 0.163 0.000 0.652 266 A CB -0.515 18.595 19.000 0.183 0.000 0.808 266 A HN 0.482 nan 8.150 nan 0.000 0.449 267 T N -4.497 110.126 114.554 0.116 0.000 3.088 267 T HA 0.347 4.699 4.350 0.003 0.000 0.259 267 T C 1.494 176.169 174.700 -0.042 0.000 1.122 267 T CA 1.209 63.339 62.100 0.051 0.000 1.095 267 T CB -0.138 68.757 68.868 0.046 0.000 0.930 267 T HN 1.656 nan 8.240 nan 0.000 0.508 268 G N 1.333 110.123 108.800 -0.017 0.000 2.179 268 G HA2 -0.211 3.751 3.960 0.003 0.000 0.260 268 G HA3 -0.211 3.751 3.960 0.003 0.000 0.260 268 G C -0.076 174.495 174.900 -0.547 0.000 0.977 268 G CA 0.163 45.135 45.100 -0.214 0.000 0.641 268 G HN 0.626 nan 8.290 nan 0.000 0.533 269 K N 0.030 120.227 120.400 -0.339 0.000 2.235 269 K HA 0.585 4.907 4.320 0.003 0.000 0.266 269 K C 0.630 177.148 176.600 -0.136 0.000 0.980 269 K CA -1.150 54.906 56.287 -0.385 0.000 0.849 269 K CB 0.823 33.212 32.500 -0.186 0.000 1.098 269 K HN 0.151 nan 8.250 nan 0.000 0.445 270 F N 0.637 120.524 119.950 -0.104 0.000 2.558 270 F HA -0.059 4.470 4.527 0.004 0.000 0.298 270 F C 1.370 177.225 175.800 0.092 0.000 1.119 270 F CA 0.152 58.070 58.000 -0.136 0.000 1.451 270 F CB 0.227 39.056 39.000 -0.286 0.000 1.091 270 F HN 0.418 nan 8.300 nan 0.000 0.563 271 N N -0.370 118.468 118.700 0.229 0.000 2.467 271 N HA -0.012 4.730 4.740 0.003 0.000 0.184 271 N C 0.099 175.712 175.510 0.172 0.000 1.106 271 N CA 0.527 53.685 53.050 0.181 0.000 0.892 271 N CB -0.124 38.437 38.487 0.125 0.000 0.969 271 N HN -0.027 nan 8.380 nan 0.000 0.454 272 T N 3.263 117.938 114.554 0.201 0.000 2.728 272 T HA 0.292 4.644 4.350 0.003 0.000 0.296 272 T C -2.473 172.378 174.700 0.252 0.000 0.940 272 T CA -1.300 60.909 62.100 0.180 0.000 1.013 272 T CB 1.668 70.621 68.868 0.141 0.000 0.912 272 T HN -0.027 nan 8.240 nan 0.000 0.484 273 P HA 0.136 nan 4.420 nan 0.000 0.266 273 P C -2.345 174.964 177.300 0.014 0.000 1.195 273 P CA -1.111 62.064 63.100 0.125 0.000 0.768 273 P CB -0.281 31.456 31.700 0.063 0.000 0.838 274 P HA 0.123 nan 4.420 nan 0.000 0.275 274 P C -0.523 176.620 177.300 -0.262 0.000 1.228 274 P CA -0.024 62.774 63.100 -0.502 0.000 0.786 274 P CB 0.660 31.651 31.700 -1.181 0.000 0.927 275 D N 0.232 120.500 120.400 -0.220 0.000 2.368 275 D HA 0.229 4.871 4.640 0.003 0.000 0.240 275 D C 0.268 176.431 176.300 -0.228 0.000 1.169 275 D CA 0.154 54.060 54.000 -0.158 0.000 0.906 275 D CB 0.688 41.432 40.800 -0.094 0.000 1.187 275 D HN 0.195 nan 8.370 nan 0.000 0.435 276 V N -2.531 117.265 119.914 -0.197 0.000 3.001 276 V HA 0.442 4.564 4.120 0.003 0.000 0.314 276 V C -0.457 175.506 176.094 -0.219 0.000 1.099 276 V CA -0.959 61.171 62.300 -0.283 0.000 0.989 276 V CB 2.103 33.739 31.823 -0.312 0.000 1.040 276 V HN 0.519 nan 8.190 nan 0.000 0.434 277 D N 0.212 120.456 120.400 -0.259 0.000 2.837 277 D HA -0.138 4.504 4.640 0.003 0.000 0.230 277 D C 0.190 176.447 176.300 -0.071 0.000 1.152 277 D CA 1.032 54.918 54.000 -0.191 0.000 0.736 277 D CB -0.649 40.038 40.800 -0.189 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.429 278 Q N 0.157 119.933 119.800 -0.040 0.000 2.352 278 Q HA 0.109 4.451 4.340 0.003 0.000 0.260 278 Q C 1.785 177.938 176.000 0.255 0.000 0.976 278 Q CA 0.285 56.150 55.803 0.103 0.000 0.881 278 Q CB 0.954 29.748 28.738 0.093 0.000 1.235 278 Q HN 0.593 nan 8.270 nan 0.000 0.419 279 E N 0.884 121.233 120.200 0.248 0.000 2.057 279 E HA 0.036 4.388 4.350 0.003 0.000 0.190 279 E C -0.305 176.381 176.600 0.142 0.000 0.969 279 E CA 0.556 57.068 56.400 0.187 0.000 0.812 279 E CB 0.332 30.145 29.700 0.189 0.000 0.777 279 E HN 0.360 nan 8.360 nan 0.000 0.455 280 T N 1.235 115.913 114.554 0.205 0.000 3.011 280 T HA 0.376 4.728 4.350 0.003 0.000 0.303 280 T C -1.405 173.407 174.700 0.186 0.000 0.997 280 T CA -0.869 61.257 62.100 0.043 0.000 1.007 280 T CB 0.736 69.591 68.868 -0.020 0.000 1.017 280 T HN 0.349 nan 8.240 nan 0.000 0.443 281 W N 2.255 123.584 121.300 0.048 0.000 2.594 281 W HA 0.870 5.532 4.660 0.003 0.000 0.365 281 W C -1.106 175.499 176.519 0.143 0.000 1.196 281 W CA -1.444 55.947 57.345 0.077 0.000 1.258 281 W CB 0.608 30.097 29.460 0.049 0.000 1.405 281 W HN 0.496 nan 8.180 nan 0.000 0.640 282 F N 1.995 122.063 119.950 0.196 0.000 2.539 282 F HA 0.602 5.131 4.527 0.003 0.000 0.318 282 F C -1.185 174.679 175.800 0.107 0.000 1.135 282 F CA -1.749 56.297 58.000 0.076 0.000 0.915 282 F CB 0.950 39.984 39.000 0.056 0.000 1.176 282 F HN 0.249 nan 8.300 nan 0.000 0.440 283 I N 8.430 128.650 120.570 -0.583 0.000 2.382 283 I HA 0.366 4.538 4.170 0.003 0.000 0.286 283 I C -2.328 173.378 176.117 -0.684 0.000 1.002 283 I CA -2.114 58.939 61.300 -0.411 0.000 1.135 283 I CB 1.877 39.780 38.000 -0.161 0.000 1.288 283 I HN 0.368 nan 8.210 nan 0.000 0.448 284 P HA 0.107 nan 4.420 nan 0.000 0.274 284 P C 0.196 177.426 177.300 -0.116 0.000 1.231 284 P CA -0.128 62.815 63.100 -0.261 0.000 0.790 284 P CB 0.692 32.402 31.700 0.018 0.000 0.951 285 G N 0.407 109.174 108.800 -0.055 0.000 2.321 285 G HA2 0.279 4.241 3.960 0.003 0.000 0.237 285 G HA3 0.279 4.241 3.960 0.003 0.000 0.237 285 G C 1.013 175.940 174.900 0.045 0.000 1.282 285 G CA 0.362 45.462 45.100 -0.000 0.000 0.886 285 G HN 0.906 nan 8.290 nan 0.000 0.528 286 G N -0.206 108.635 108.800 0.068 0.000 2.132 286 G HA2 0.265 4.227 3.960 0.003 0.000 0.234 286 G HA3 0.265 4.227 3.960 0.003 0.000 0.234 286 G C 0.339 175.382 174.900 0.239 0.000 0.989 286 G CA 0.730 45.941 45.100 0.185 0.000 0.676 286 G HN 2.094 nan 8.290 nan 0.000 0.522 287 A N -1.262 121.627 122.820 0.115 0.000 2.569 287 A HA 1.112 5.434 4.320 0.003 0.000 0.290 287 A C -0.067 177.549 177.584 0.054 0.000 1.136 287 A CA 0.244 52.341 52.037 0.100 0.000 0.710 287 A CB 1.318 20.349 19.000 0.051 0.000 1.303 287 A HN 2.079 nan 8.150 nan 0.000 0.413 288 A N -0.509 122.324 122.820 0.021 0.000 2.356 288 A HA 0.914 5.236 4.320 0.003 0.000 0.323 288 A C 0.162 177.757 177.584 0.019 0.000 1.119 288 A CA -0.052 52.007 52.037 0.036 0.000 0.790 288 A CB 1.446 20.445 19.000 -0.002 0.000 1.273 288 A HN 2.137 nan 8.150 nan 0.000 0.452 289 G N -1.018 107.854 108.800 0.119 0.000 2.730 289 G HA2 0.812 4.774 3.960 0.003 0.000 0.289 289 G HA3 0.812 4.774 3.960 0.003 0.000 0.289 289 G C -0.875 174.162 174.900 0.228 0.000 1.341 289 G CA -0.094 45.100 45.100 0.156 0.000 0.932 289 G HN 1.757 nan 8.290 nan 0.000 0.481 290 A N -0.956 122.033 122.820 0.282 0.000 2.427 290 A HA 0.899 5.221 4.320 0.003 0.000 0.298 290 A C -0.352 177.440 177.584 0.348 0.000 1.036 290 A CA -0.009 52.236 52.037 0.348 0.000 0.701 290 A CB 1.559 20.783 19.000 0.373 0.000 1.250 290 A HN 2.066 nan 8.150 nan 0.000 0.412 291 A N 1.300 124.248 122.820 0.213 0.000 2.350 291 A HA 0.803 5.125 4.320 0.003 0.000 0.324 291 A C -1.305 176.394 177.584 0.193 0.000 1.118 291 A CA -0.405 51.612 52.037 -0.034 0.000 0.783 291 A CB 0.796 19.531 19.000 -0.442 0.000 1.236 291 A HN 1.396 nan 8.150 nan 0.000 0.457 292 F N 2.403 122.394 119.950 0.068 0.000 2.467 292 F HA 0.665 5.194 4.527 0.003 0.000 0.336 292 F C -1.276 174.611 175.800 0.145 0.000 1.123 292 F CA -0.597 57.512 58.000 0.182 0.000 0.964 292 F CB 1.357 40.544 39.000 0.312 0.000 1.136 292 F HN 0.594 nan 8.300 nan 0.000 0.447 293 Y N 3.507 123.695 120.300 -0.187 0.000 2.492 293 Y HA 0.499 5.051 4.550 0.004 0.000 0.346 293 Y C -1.017 174.689 175.900 -0.324 0.000 0.997 293 Y CA -1.146 56.812 58.100 -0.238 0.000 1.025 293 Y CB 2.084 40.252 38.460 -0.488 0.000 1.263 293 Y HN 0.509 nan 8.280 nan 0.000 0.454 294 T N 7.002 121.113 114.554 -0.739 0.000 2.770 294 T HA 0.370 4.722 4.350 0.003 0.000 0.297 294 T C -0.655 173.414 174.700 -1.053 0.000 0.997 294 T CA -0.274 61.463 62.100 -0.605 0.000 0.949 294 T CB -0.407 68.331 68.868 -0.215 0.000 0.941 294 T HN 0.361 nan 8.240 nan 0.000 0.457 295 F N 2.752 122.333 119.950 -0.615 0.000 2.578 295 F HA 0.107 4.635 4.527 0.003 0.000 0.376 295 F C 1.790 177.453 175.800 -0.229 0.000 1.085 295 F CA 0.191 57.939 58.000 -0.419 0.000 1.260 295 F CB 0.795 39.672 39.000 -0.205 0.000 1.095 295 F HN 0.471 nan 8.300 nan 0.000 0.573 296 Q N 1.199 121.032 119.800 0.055 0.000 2.322 296 Q HA 0.166 4.508 4.340 0.003 0.000 0.250 296 Q C -0.173 175.864 176.000 0.062 0.000 0.853 296 Q CA 0.432 56.251 55.803 0.028 0.000 0.951 296 Q CB 0.876 29.605 28.738 -0.015 0.000 1.114 296 Q HN 0.608 nan 8.270 nan 0.000 0.523 297 Q N 0.907 120.842 119.800 0.225 0.000 2.397 297 Q HA 0.476 4.818 4.340 0.003 0.000 0.275 297 Q C -2.467 173.774 176.000 0.403 0.000 1.090 297 Q CA -1.838 54.071 55.803 0.176 0.000 0.809 297 Q CB 2.873 31.629 28.738 0.031 0.000 1.362 297 Q HN -0.006 nan 8.270 nan 0.000 0.431 298 P HA 0.549 nan 4.420 nan 0.000 0.279 298 P C -0.065 177.458 177.300 0.372 0.000 1.276 298 P CA 0.200 63.509 63.100 0.349 0.000 0.801 298 P CB 1.144 33.013 31.700 0.281 0.000 1.127 299 G N -0.391 108.574 108.800 0.274 0.000 2.353 299 G HA2 0.025 3.987 3.960 0.003 0.000 0.615 299 G HA3 0.025 3.987 3.960 0.003 0.000 0.615 299 G C -1.390 173.631 174.900 0.202 0.000 1.280 299 G CA -0.823 44.380 45.100 0.172 0.000 1.000 299 G HN 0.433 nan 8.290 nan 0.000 0.516 300 I N 0.721 121.344 120.570 0.088 0.000 2.395 300 I HA 0.487 4.659 4.170 0.003 0.000 0.289 300 I C -0.161 176.004 176.117 0.080 0.000 1.023 300 I CA -0.685 60.675 61.300 0.101 0.000 1.350 300 I CB 0.386 38.355 38.000 -0.052 0.000 1.409 300 I HN 0.411 nan 8.210 nan 0.000 0.507 301 Y N 3.500 123.883 120.300 0.140 0.000 2.487 301 Y HA 0.680 5.232 4.550 0.003 0.000 0.337 301 Y C 0.444 176.475 175.900 0.220 0.000 1.076 301 Y CA -1.024 57.205 58.100 0.215 0.000 1.115 301 Y CB 1.770 40.441 38.460 0.352 0.000 1.235 301 Y HN 0.628 nan 8.280 nan 0.000 0.468 302 A N 1.951 125.000 122.820 0.382 0.000 2.324 302 A HA 0.603 4.925 4.320 0.003 0.000 0.330 302 A C -2.077 175.825 177.584 0.530 0.000 1.165 302 A CA -0.582 51.721 52.037 0.443 0.000 0.813 302 A CB 0.423 19.599 19.000 0.292 0.000 1.197 302 A HN 0.702 nan 8.150 nan 0.000 0.484 303 Y N 2.715 123.276 120.300 0.434 0.000 2.328 303 Y HA 0.535 5.087 4.550 0.003 0.000 0.333 303 Y C -0.425 175.712 175.900 0.395 0.000 0.958 303 Y CA -0.670 57.664 58.100 0.390 0.000 1.167 303 Y CB 1.582 40.325 38.460 0.470 0.000 1.151 303 Y HN 0.858 nan 8.280 nan 0.000 0.470 304 V N 3.090 122.939 119.914 -0.108 0.000 3.078 304 V HA 0.551 4.673 4.120 0.003 0.000 0.311 304 V C -0.924 175.118 176.094 -0.086 0.000 1.138 304 V CA -1.217 61.095 62.300 0.021 0.000 1.007 304 V CB 1.958 33.754 31.823 -0.045 0.000 1.045 304 V HN 0.830 nan 8.190 nan 0.000 0.432 305 N N 1.614 120.349 118.700 0.059 0.000 2.420 305 N HA 0.095 4.837 4.740 0.003 0.000 0.262 305 N C 0.400 175.869 175.510 -0.069 0.000 1.144 305 N CA 0.152 53.191 53.050 -0.018 0.000 0.952 305 N CB 0.268 38.772 38.487 0.028 0.000 1.081 305 N HN 0.964 nan 8.380 nan 0.000 0.480 306 H N 3.157 122.144 119.070 -0.138 0.000 2.566 306 H HA 0.034 4.592 4.556 0.003 0.000 0.280 306 H C -0.270 175.001 175.328 -0.095 0.000 1.042 306 H CA 0.054 56.019 56.048 -0.139 0.000 1.168 306 H CB -0.061 29.589 29.762 -0.187 0.000 1.340 306 H HN 0.527 nan 8.280 nan 0.000 0.597 307 N N 1.491 120.197 118.700 0.011 0.000 2.415 307 N HA -0.024 4.718 4.740 0.003 0.000 0.250 307 N C 1.063 176.513 175.510 -0.100 0.000 1.127 307 N CA -0.136 52.904 53.050 -0.016 0.000 0.945 307 N CB 0.384 38.869 38.487 -0.003 0.000 1.196 307 N HN 0.350 nan 8.380 nan 0.000 0.499 308 L N 3.843 124.976 121.223 -0.150 0.000 2.362 308 L HA -0.078 4.264 4.340 0.003 0.000 0.219 308 L C 1.944 178.734 176.870 -0.134 0.000 1.134 308 L CA 0.636 55.352 54.840 -0.206 0.000 0.807 308 L CB -0.109 41.795 42.059 -0.258 0.000 0.927 308 L HN 0.573 nan 8.230 nan 0.000 0.447 309 I N -0.195 120.318 120.570 -0.095 0.000 2.202 309 I HA -0.255 3.917 4.170 0.003 0.000 0.242 309 I C 2.407 178.466 176.117 -0.096 0.000 1.091 309 I CA 1.366 62.617 61.300 -0.082 0.000 1.368 309 I CB -0.293 37.671 38.000 -0.059 0.000 1.058 309 I HN 0.269 nan 8.210 nan 0.000 0.410 310 E N 1.345 121.488 120.200 -0.095 0.000 2.077 310 E HA -0.088 4.264 4.350 0.003 0.000 0.193 310 E C 1.372 177.878 176.600 -0.157 0.000 0.989 310 E CA 0.814 57.146 56.400 -0.112 0.000 0.800 310 E CB -0.180 29.468 29.700 -0.087 0.000 0.746 310 E HN 0.493 nan 8.360 nan 0.000 0.452 314 L N 0.007 121.152 121.223 -0.130 0.000 2.590 314 L HA 0.349 4.691 4.340 0.003 0.000 0.227 314 L C 1.319 178.106 176.870 -0.138 0.000 1.099 314 L CA 1.000 55.751 54.840 -0.149 0.000 0.872 314 L CB 0.587 42.562 42.059 -0.139 0.000 1.088 314 L HN 0.367 nan 8.230 nan 0.000 0.479 315 G N 0.078 108.776 108.800 -0.169 0.000 2.227 315 G HA2 -0.157 3.805 3.960 0.003 0.000 0.168 315 G HA3 -0.157 3.805 3.960 0.003 0.000 0.168 315 G C 0.386 175.051 174.900 -0.392 0.000 1.006 315 G CA -0.137 44.842 45.100 -0.201 0.000 0.684 315 G HN 0.285 nan 8.290 nan 0.000 0.489 316 A N 0.217 122.741 122.820 -0.493 0.000 3.126 316 A HA 0.878 5.200 4.320 0.003 0.000 0.268 316 A C 0.613 177.659 177.584 -0.896 0.000 1.605 316 A CA 1.019 52.456 52.037 -0.999 0.000 1.305 316 A CB -0.530 18.101 19.000 -0.615 0.000 1.160 316 A HN 2.017 nan 8.150 nan 0.000 0.609 317 A N 0.372 122.790 122.820 -0.669 0.000 2.459 317 A HA 0.832 5.154 4.320 0.003 0.000 0.296 317 A C -0.225 177.417 177.584 0.097 0.000 1.039 317 A CA 0.187 52.166 52.037 -0.097 0.000 0.698 317 A CB 1.078 20.034 19.000 -0.073 0.000 1.261 317 A HN 1.687 nan 8.150 nan 0.000 0.405 318 A N 1.577 124.649 122.820 0.419 0.000 2.387 318 A HA 0.926 5.248 4.320 0.003 0.000 0.298 318 A C -0.648 177.119 177.584 0.305 0.000 1.165 318 A CA -0.549 51.643 52.037 0.258 0.000 0.814 318 A CB 0.981 20.162 19.000 0.303 0.000 1.357 318 A HN 0.964 nan 8.150 nan 0.000 0.443 319 H N -1.393 117.708 119.070 0.051 0.000 2.747 319 H HA 0.587 5.145 4.556 0.003 0.000 0.371 319 H C -1.722 173.557 175.328 -0.081 0.000 1.161 319 H CA -0.447 55.661 56.048 0.101 0.000 1.167 319 H CB 1.993 31.800 29.762 0.075 0.000 1.732 319 H HN 0.510 nan 8.280 nan 0.000 0.544 320 F N 1.093 121.176 119.950 0.221 0.000 2.495 320 F HA 0.369 4.898 4.527 0.003 0.000 0.327 320 F C -0.157 175.698 175.800 0.092 0.000 1.103 320 F CA -0.816 57.218 58.000 0.056 0.000 0.949 320 F CB 1.734 40.714 39.000 -0.034 0.000 1.142 320 F HN 0.195 nan 8.300 nan 0.000 0.457 321 K N 2.762 123.270 120.400 0.180 0.000 2.339 321 K HA 0.623 4.945 4.320 0.003 0.000 0.264 321 K C -1.397 175.251 176.600 0.082 0.000 0.986 321 K CA -0.567 55.803 56.287 0.139 0.000 0.866 321 K CB 1.965 34.520 32.500 0.092 0.000 1.103 321 K HN 0.312 nan 8.250 nan 0.000 0.441 322 V N 2.995 122.967 119.914 0.096 0.000 2.409 322 V HA 0.272 4.394 4.120 0.003 0.000 0.291 322 V C 0.289 176.429 176.094 0.077 0.000 1.020 322 V CA -0.850 61.446 62.300 -0.007 0.000 0.848 322 V CB 1.575 33.336 31.823 -0.103 0.000 0.990 322 V HN 0.908 nan 8.190 nan 0.000 0.430 323 T N 1.585 116.167 114.554 0.048 0.000 2.874 323 T HA 0.878 5.230 4.350 0.003 0.000 0.281 323 T C 0.375 175.127 174.700 0.087 0.000 0.994 323 T CA 0.271 62.415 62.100 0.072 0.000 1.015 323 T CB 1.709 70.611 68.868 0.056 0.000 1.028 323 T HN 1.783 nan 8.240 nan 0.000 0.523 324 G N 0.117 108.975 108.800 0.097 0.000 2.331 324 G HA2 0.116 4.078 3.960 0.003 0.000 0.479 324 G HA3 0.116 4.078 3.960 0.003 0.000 0.479 324 G C -1.284 173.694 174.900 0.130 0.000 1.262 324 G CA -0.529 44.630 45.100 0.099 0.000 1.029 324 G HN 1.019 nan 8.290 nan 0.000 0.487 325 E N -0.077 120.196 120.200 0.122 0.000 2.197 325 E HA 0.375 4.727 4.350 0.003 0.000 0.281 325 E C 0.049 176.763 176.600 0.191 0.000 0.995 325 E CA -0.954 55.536 56.400 0.150 0.000 0.808 325 E CB 0.809 30.572 29.700 0.105 0.000 1.093 325 E HN 0.589 nan 8.360 nan 0.000 0.394 326 W N 4.907 126.240 121.300 0.054 0.000 2.193 326 W HA 0.021 4.682 4.660 0.002 0.000 0.338 326 W C -0.436 176.115 176.519 0.053 0.000 1.310 326 W CA 0.112 57.491 57.345 0.057 0.000 1.243 326 W CB 0.752 30.239 29.460 0.044 0.000 1.165 326 W HN 0.515 nan 8.180 nan 0.000 0.566 327 N N 4.445 122.728 118.700 -0.694 0.000 2.621 327 N HA 0.024 4.766 4.740 0.003 0.000 0.237 327 N C 0.271 175.474 175.510 -0.511 0.000 0.997 327 N CA -0.078 52.702 53.050 -0.450 0.000 0.918 327 N CB 0.442 38.717 38.487 -0.354 0.000 1.122 327 N HN 0.385 nan 8.380 nan 0.000 0.510 328 D N 1.325 121.658 120.400 -0.112 0.000 2.312 328 D HA -0.131 4.511 4.640 0.003 0.000 0.211 328 D C 0.682 177.000 176.300 0.031 0.000 0.964 328 D CA 0.586 54.640 54.000 0.090 0.000 0.877 328 D CB 0.523 41.453 40.800 0.217 0.000 0.924 328 D HN 0.609 nan 8.370 nan 0.000 0.515 329 D N 0.635 121.016 120.400 -0.031 0.000 2.097 329 D HA -0.078 4.564 4.640 0.003 0.000 0.197 329 D C 2.354 178.631 176.300 -0.038 0.000 0.984 329 D CA 0.592 54.579 54.000 -0.022 0.000 0.826 329 D CB -0.104 40.679 40.800 -0.029 0.000 0.973 329 D HN 0.162 nan 8.370 nan 0.000 0.460 330 L N -1.031 120.131 121.223 -0.103 0.000 2.046 330 L HA 0.010 4.352 4.340 0.003 0.000 0.208 330 L C 1.282 178.121 176.870 -0.050 0.000 1.077 330 L CA 0.599 55.380 54.840 -0.099 0.000 0.747 330 L CB -0.108 41.850 42.059 -0.169 0.000 0.896 330 L HN 0.167 nan 8.230 nan 0.000 0.432 331 M N -1.378 118.194 119.600 -0.047 0.000 2.365 331 M HA 0.313 4.795 4.480 0.003 0.000 0.288 331 M C -1.343 175.163 176.300 0.343 0.000 1.152 331 M CA -0.127 55.259 55.300 0.143 0.000 0.948 331 M CB 2.404 35.137 32.600 0.221 0.000 1.729 331 M HN -0.250 nan 8.290 nan 0.000 0.487 332 T N 1.426 116.145 114.554 0.276 0.000 2.923 332 T HA 0.406 4.758 4.350 0.003 0.000 0.311 332 T C -1.419 173.375 174.700 0.157 0.000 1.183 332 T CA -0.388 61.877 62.100 0.276 0.000 1.020 332 T CB 1.891 70.888 68.868 0.214 0.000 1.165 332 T HN 0.652 nan 8.240 nan 0.000 0.482 333 S N 3.175 118.935 115.700 0.100 0.000 2.494 333 S HA 0.266 4.738 4.470 0.003 0.000 0.312 333 S C 1.409 176.030 174.600 0.036 0.000 1.121 333 S CA -0.623 57.602 58.200 0.042 0.000 1.068 333 S CB -0.281 62.911 63.200 -0.013 0.000 1.141 333 S HN 0.544 nan 8.310 nan 0.000 0.527 334 V N 5.115 125.053 119.914 0.041 0.000 2.379 334 V HA 0.071 4.193 4.120 0.003 0.000 0.245 334 V C 0.680 176.786 176.094 0.020 0.000 1.044 334 V CA 1.106 63.426 62.300 0.034 0.000 1.036 334 V CB -0.316 31.528 31.823 0.035 0.000 0.664 334 V HN 0.714 nan 8.190 nan 0.000 0.453 335 L N 0.285 121.517 121.223 0.015 0.000 2.406 335 L HA 0.754 5.096 4.340 0.003 0.000 0.270 335 L C -0.006 176.864 176.870 0.001 0.000 0.982 335 L CA -0.477 54.367 54.840 0.007 0.000 0.843 335 L CB 0.968 43.031 42.059 0.007 0.000 1.225 335 L HN 0.061 nan 8.230 nan 0.000 0.412 336 A N 5.819 128.635 122.820 -0.008 0.000 2.445 336 A HA 0.576 4.898 4.320 0.003 0.000 0.242 336 A C -2.172 175.404 177.584 -0.013 0.000 1.075 336 A CA -0.894 51.133 52.037 -0.017 0.000 0.777 336 A CB -0.766 18.218 19.000 -0.027 0.000 1.013 336 A HN 0.660 nan 8.150 nan 0.000 0.493 337 P HA 0.092 nan 4.420 nan 0.000 0.257 337 P C -0.389 176.904 177.300 -0.011 0.000 1.162 337 P CA 0.986 64.079 63.100 -0.012 0.000 0.762 337 P CB 0.202 31.893 31.700 -0.015 0.000 0.753 338 S N 1.190 116.885 115.700 -0.008 0.000 2.552 338 S HA 0.666 5.138 4.470 0.003 0.000 0.272 338 S C 0.015 174.612 174.600 -0.005 0.000 1.150 338 S CA -0.759 57.437 58.200 -0.007 0.000 0.849 338 S CB 1.088 64.284 63.200 -0.006 0.000 1.113 338 S HN 0.492 nan 8.310 nan 0.000 0.458 339 G N 0.000 108.797 108.800 -0.005 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925