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 3a4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVTGSSGQ IGTELVPYLA EKYGKKNVIA SDIVQRDTGG IKFITLDVSN DATA SEQUENCE RDEIDRAVEK YSIDAIFHLA GILSAKGEKD PALAYKVNMN GTYNILEAAK DATA SEQUENCE QHRVEKVVIP STIGVFGPET PKNKVPSITI TRPRTMYGVT KIAAELLGQY DATA SEQUENCE YYEKFGLDVR SLRYPGIISY KAEPTAGTTD YAVEIFYYAV KREKYKCYLA DATA SEQUENCE PNRALPMMYM PDALKALVDL YEADRDKLVL RNGYNVTAYT FTPSELYSKI DATA SEQUENCE KERIPEFEIE YKEDFRDKIA ATWPESLDSS EASNEWGFSI EYDLDRTIDD DATA SEQUENCE MIDHISEKLG I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 4.624 125.174 120.570 -0.033 0.000 2.404 2 I HA 0.603 5.108 4.170 0.558 0.000 0.293 2 I C -1.199 174.896 176.117 -0.036 0.000 0.992 2 I CA -1.114 60.169 61.300 -0.029 0.000 1.149 2 I CB 1.794 39.765 38.000 -0.048 0.000 1.315 2 I HN 0.686 nan 8.210 nan 0.000 0.446 3 L N 8.099 129.312 121.223 -0.018 0.000 2.322 3 L HA 0.625 5.300 4.340 0.558 0.000 0.281 3 L C -0.946 175.933 176.870 0.016 0.000 1.014 3 L CA -0.358 54.454 54.840 -0.047 0.000 0.815 3 L CB 1.722 43.742 42.059 -0.065 0.000 1.247 3 L HN 0.309 nan 8.230 nan 0.000 0.421 4 V N 3.779 123.685 119.914 -0.014 0.000 2.409 4 V HA 0.553 5.008 4.120 0.558 0.000 0.291 4 V C 0.278 176.378 176.094 0.010 0.000 1.020 4 V CA -0.289 62.031 62.300 0.032 0.000 0.848 4 V CB 1.663 33.477 31.823 -0.015 0.000 0.990 4 V HN 0.920 nan 8.190 nan 0.000 0.430 5 T N 0.828 115.419 114.554 0.062 0.000 2.934 5 T HA 0.593 5.278 4.350 0.558 0.000 0.283 5 T C 0.974 175.702 174.700 0.047 0.000 1.005 5 T CA 0.240 62.376 62.100 0.060 0.000 1.041 5 T CB 1.488 70.455 68.868 0.164 0.000 1.042 5 T HN 1.893 nan 8.240 nan 0.000 0.505 6 G N 1.403 110.229 108.800 0.042 0.000 2.305 6 G HA2 -0.305 3.990 3.960 0.558 0.000 0.287 6 G HA3 -0.305 3.990 3.960 0.558 0.000 0.287 6 G C 0.789 175.714 174.900 0.041 0.000 1.036 6 G CA 0.655 45.778 45.100 0.039 0.000 0.887 6 G HN 1.666 nan 8.290 nan 0.000 0.505 7 S N -1.562 114.175 115.700 0.061 0.000 2.555 7 S HA 0.158 4.963 4.470 0.558 0.000 0.230 7 S C 1.938 176.574 174.600 0.060 0.000 0.978 7 S CA 1.242 59.475 58.200 0.055 0.000 0.934 7 S CB 0.210 63.449 63.200 0.064 0.000 0.766 7 S HN 0.499 nan 8.310 nan 0.000 0.533 8 S N 1.091 116.838 115.700 0.077 0.000 2.593 8 S HA 0.351 5.155 4.470 0.558 0.000 0.217 8 S C 1.227 175.829 174.600 0.004 0.000 0.966 8 S CA 0.042 58.264 58.200 0.036 0.000 0.914 8 S CB -0.045 63.179 63.200 0.040 0.000 0.776 8 S HN 0.751 nan 8.310 nan 0.000 0.523 9 G N 0.704 109.505 108.800 0.002 0.000 2.535 9 G HA2 0.168 4.463 3.960 0.558 0.000 0.282 9 G HA3 0.168 4.463 3.960 0.558 0.000 0.282 9 G C 0.506 175.383 174.900 -0.038 0.000 1.350 9 G CA -0.384 44.709 45.100 -0.013 0.000 1.039 9 G HN 0.254 nan 8.290 nan 0.000 0.509 10 Q N -1.314 118.460 119.800 -0.044 0.000 2.061 10 Q HA -0.133 4.542 4.340 0.558 0.000 0.204 10 Q C 2.407 178.340 176.000 -0.113 0.000 0.984 10 Q CA 1.477 57.236 55.803 -0.073 0.000 0.846 10 Q CB -0.155 28.545 28.738 -0.063 0.000 0.902 10 Q HN 0.631 nan 8.270 nan 0.000 0.421 11 I N -0.539 119.969 120.570 -0.103 0.000 2.339 11 I HA -0.088 4.416 4.170 0.558 0.000 0.245 11 I C 2.374 178.425 176.117 -0.110 0.000 1.096 11 I CA 0.811 62.032 61.300 -0.131 0.000 1.408 11 I CB -0.599 37.340 38.000 -0.102 0.000 1.092 11 I HN 0.314 nan 8.210 nan 0.000 0.423 12 G N 0.608 109.368 108.800 -0.066 0.000 2.442 12 G HA2 -0.244 4.051 3.960 0.558 0.000 0.219 12 G HA3 -0.244 4.051 3.960 0.558 0.000 0.219 12 G C 1.622 176.486 174.900 -0.060 0.000 1.141 12 G CA 1.499 46.568 45.100 -0.051 0.000 0.763 12 G HN 0.279 nan 8.290 nan 0.000 0.554 13 T N 0.608 115.123 114.554 -0.065 0.000 2.778 13 T HA -0.083 4.602 4.350 0.558 0.000 0.269 13 T C 2.091 176.735 174.700 -0.093 0.000 1.050 13 T CA 1.638 63.696 62.100 -0.070 0.000 1.137 13 T CB -0.089 68.732 68.868 -0.078 0.000 0.860 13 T HN 0.513 nan 8.240 nan 0.000 0.468 14 E N -0.250 119.872 120.200 -0.130 0.000 2.340 14 E HA 0.158 4.843 4.350 0.558 0.000 0.198 14 E C 1.962 178.496 176.600 -0.110 0.000 0.961 14 E CA -0.040 56.271 56.400 -0.148 0.000 0.905 14 E CB -0.033 29.522 29.700 -0.242 0.000 0.884 14 E HN 0.217 nan 8.360 nan 0.000 0.491 15 L N 1.134 122.278 121.223 -0.133 0.000 2.093 15 L HA -0.126 4.549 4.340 0.558 0.000 0.208 15 L C 2.130 178.952 176.870 -0.080 0.000 1.085 15 L CA 1.258 56.016 54.840 -0.136 0.000 0.755 15 L CB -0.240 41.709 42.059 -0.183 0.000 0.904 15 L HN -0.089 nan 8.230 nan 0.000 0.435 16 V N 1.348 121.219 119.914 -0.073 0.000 2.255 16 V HA -0.184 4.270 4.120 0.558 0.000 0.247 16 V C -0.276 175.802 176.094 -0.025 0.000 1.051 16 V CA 2.451 64.719 62.300 -0.054 0.000 1.018 16 V CB -1.919 29.887 31.823 -0.028 0.000 0.641 16 V HN 0.430 nan 8.190 nan 0.000 0.445 17 P HA -0.180 nan 4.420 nan 0.000 0.221 17 P C 1.454 178.754 177.300 0.000 0.000 1.150 17 P CA 1.460 64.554 63.100 -0.011 0.000 0.800 17 P CB -0.076 31.614 31.700 -0.017 0.000 0.787 18 Y N 0.785 121.016 120.300 -0.115 0.000 2.163 18 Y HA -0.155 4.729 4.550 0.556 0.000 0.288 18 Y C 2.247 178.070 175.900 -0.127 0.000 1.136 18 Y CA 1.278 59.305 58.100 -0.122 0.000 1.147 18 Y CB -0.846 37.531 38.460 -0.138 0.000 0.987 18 Y HN -0.256 nan 8.280 nan 0.000 0.509 19 L N -0.040 121.198 121.223 0.024 0.000 2.056 19 L HA -0.132 4.543 4.340 0.558 0.000 0.207 19 L C 2.643 179.520 176.870 0.011 0.000 1.078 19 L CA 1.884 56.735 54.840 0.018 0.000 0.749 19 L CB -1.914 40.127 42.059 -0.031 0.000 0.901 19 L HN 0.358 nan 8.230 nan 0.000 0.433 20 A N -0.784 122.025 122.820 -0.019 0.000 1.902 20 A HA -0.255 4.399 4.320 0.558 0.000 0.217 20 A C 2.335 179.880 177.584 -0.066 0.000 1.181 20 A CA 1.776 53.803 52.037 -0.015 0.000 0.623 20 A CB -0.553 18.436 19.000 -0.019 0.000 0.818 20 A HN 0.519 nan 8.150 nan 0.000 0.443 21 E N -0.371 119.750 120.200 -0.130 0.000 2.150 21 E HA -0.211 4.474 4.350 0.558 0.000 0.193 21 E C 2.025 178.482 176.600 -0.239 0.000 0.985 21 E CA 1.414 57.714 56.400 -0.167 0.000 0.814 21 E CB -0.100 29.483 29.700 -0.196 0.000 0.752 21 E HN 0.639 nan 8.360 nan 0.000 0.466 22 K N -0.851 119.325 120.400 -0.373 0.000 2.098 22 K HA -0.082 4.572 4.320 0.558 0.000 0.203 22 K C 1.060 177.324 176.600 -0.560 0.000 1.051 22 K CA 1.064 57.007 56.287 -0.573 0.000 0.957 22 K CB 0.119 32.075 32.500 -0.906 0.000 0.738 22 K HN 0.202 nan 8.250 nan 0.000 0.447 23 Y N -0.686 119.589 120.300 -0.041 0.000 2.445 23 Y HA 0.313 5.198 4.550 0.560 0.000 0.247 23 Y C 0.331 176.225 175.900 -0.009 0.000 1.129 23 Y CA -0.131 57.966 58.100 -0.004 0.000 1.251 23 Y CB 1.755 40.230 38.460 0.026 0.000 1.176 23 Y HN 0.157 nan 8.280 nan 0.000 0.522 24 G N 1.077 109.924 108.800 0.079 0.000 3.069 24 G HA2 -0.158 4.137 3.960 0.558 0.000 0.686 24 G HA3 -0.158 4.137 3.960 0.558 0.000 0.686 24 G C 0.174 175.101 174.900 0.044 0.000 1.161 24 G CA -0.833 44.296 45.100 0.048 0.000 0.804 24 G HN -0.040 nan 8.290 nan 0.000 0.608 25 K N 1.259 121.670 120.400 0.018 0.000 2.152 25 K HA -0.121 4.534 4.320 0.558 0.000 0.206 25 K C 2.283 178.893 176.600 0.017 0.000 1.048 25 K CA 1.694 57.989 56.287 0.012 0.000 0.933 25 K CB -0.064 32.439 32.500 0.005 0.000 0.721 25 K HN 0.649 nan 8.250 nan 0.000 0.447 26 K N 0.980 121.395 120.400 0.025 0.000 2.283 26 K HA -0.045 4.610 4.320 0.558 0.000 0.202 26 K C 0.885 177.504 176.600 0.031 0.000 1.048 26 K CA 0.788 57.093 56.287 0.029 0.000 0.948 26 K CB 0.167 32.687 32.500 0.034 0.000 0.742 26 K HN 0.086 nan 8.250 nan 0.000 0.458 27 N N 0.413 119.137 118.700 0.039 0.000 2.235 27 N HA 0.044 5.119 4.740 0.558 0.000 0.209 27 N C -0.971 174.544 175.510 0.008 0.000 1.122 27 N CA 0.148 53.219 53.050 0.035 0.000 0.845 27 N CB 1.208 39.731 38.487 0.060 0.000 1.004 27 N HN -0.104 nan 8.380 nan 0.000 0.499 28 V N 2.009 121.919 119.914 -0.008 0.000 2.604 28 V HA 0.442 4.897 4.120 0.558 0.000 0.305 28 V C -0.434 175.605 176.094 -0.090 0.000 1.043 28 V CA -0.710 61.566 62.300 -0.039 0.000 0.888 28 V CB 2.705 34.516 31.823 -0.019 0.000 0.995 28 V HN -0.050 nan 8.190 nan 0.000 0.429 29 I N 3.744 124.230 120.570 -0.140 0.000 2.410 29 I HA 0.620 5.125 4.170 0.558 0.000 0.286 29 I C 0.396 176.401 176.117 -0.188 0.000 1.009 29 I CA -0.477 60.681 61.300 -0.238 0.000 1.111 29 I CB 1.537 39.282 38.000 -0.425 0.000 1.262 29 I HN 0.712 nan 8.210 nan 0.000 0.443 30 A N 5.406 128.137 122.820 -0.147 0.000 2.310 30 A HA 0.803 5.458 4.320 0.558 0.000 0.299 30 A C 0.135 177.537 177.584 -0.304 0.000 1.147 30 A CA -0.246 51.739 52.037 -0.086 0.000 0.818 30 A CB 0.725 19.787 19.000 0.104 0.000 1.096 30 A HN 0.823 nan 8.150 nan 0.000 0.495 31 S N 1.104 116.645 115.700 -0.265 0.000 2.537 31 S HA 0.786 5.590 4.470 0.558 0.000 0.270 31 S C -1.401 173.110 174.600 -0.148 0.000 1.142 31 S CA -0.613 57.293 58.200 -0.490 0.000 0.870 31 S CB 2.215 65.207 63.200 -0.347 0.000 1.112 31 S HN 0.878 nan 8.310 nan 0.000 0.466 32 D N 0.004 120.347 120.400 -0.093 0.000 2.764 32 D HA 0.248 5.222 4.640 0.558 0.000 0.293 32 D C 0.432 176.837 176.300 0.175 0.000 1.287 32 D CA -0.343 53.742 54.000 0.143 0.000 0.768 32 D CB 1.310 42.291 40.800 0.302 0.000 1.288 32 D HN 0.708 nan 8.370 nan 0.000 0.426 33 I N -1.242 119.414 120.570 0.143 0.000 3.603 33 I HA 0.259 4.764 4.170 0.558 0.000 0.297 33 I C 0.139 176.343 176.117 0.144 0.000 1.269 33 I CA 0.128 61.502 61.300 0.123 0.000 1.361 33 I CB 0.363 38.410 38.000 0.078 0.000 1.063 33 I HN -0.074 nan 8.210 nan 0.000 0.448 34 V N 2.566 122.574 119.914 0.156 0.000 2.407 34 V HA 0.280 4.734 4.120 0.558 0.000 0.291 34 V C -0.224 175.892 176.094 0.036 0.000 1.018 34 V CA -0.466 61.883 62.300 0.083 0.000 0.842 34 V CB 1.438 33.283 31.823 0.037 0.000 0.996 34 V HN 0.338 nan 8.190 nan 0.000 0.426 35 Q N 5.096 124.818 119.800 -0.131 0.000 2.293 35 Q HA 0.532 5.207 4.340 0.558 0.000 0.251 35 Q C -0.704 175.016 176.000 -0.467 0.000 0.930 35 Q CA -0.448 54.946 55.803 -0.682 0.000 0.893 35 Q CB 0.946 29.195 28.738 -0.815 0.000 1.215 35 Q HN 0.587 nan 8.270 nan 0.000 0.425 36 R N 2.193 122.361 120.500 -0.555 0.000 2.799 36 R HA 0.230 4.904 4.340 0.558 0.000 0.270 36 R C -1.497 174.632 176.300 -0.285 0.000 1.010 36 R CA -0.961 54.965 56.100 -0.289 0.000 0.916 36 R CB 1.147 31.348 30.300 -0.165 0.000 1.228 36 R HN 0.845 nan 8.270 nan 0.000 0.469 37 D N 0.452 120.753 120.400 -0.166 0.000 2.450 37 D HA 0.007 4.982 4.640 0.558 0.000 0.247 37 D C 0.421 176.670 176.300 -0.085 0.000 1.162 37 D CA 0.553 54.482 54.000 -0.118 0.000 0.879 37 D CB 0.809 41.566 40.800 -0.073 0.000 1.163 37 D HN 0.512 nan 8.370 nan 0.000 0.472 38 T N 0.754 115.275 114.554 -0.056 0.000 3.228 38 T HA 0.363 5.048 4.350 0.558 0.000 0.278 38 T C 1.120 175.818 174.700 -0.004 0.000 1.014 38 T CA -0.176 61.917 62.100 -0.011 0.000 0.904 38 T CB -0.181 68.716 68.868 0.048 0.000 1.110 38 T HN 0.625 nan 8.240 nan 0.000 0.541 39 G N 0.822 109.613 108.800 -0.014 0.000 2.306 39 G HA2 0.142 4.437 3.960 0.558 0.000 0.274 39 G HA3 0.142 4.437 3.960 0.558 0.000 0.274 39 G C 1.214 176.114 174.900 -0.001 0.000 0.890 39 G CA 0.364 45.459 45.100 -0.009 0.000 1.298 39 G HN 1.719 nan 8.290 nan 0.000 0.445 40 G N -0.410 108.393 108.800 0.005 0.000 2.320 40 G HA2 -0.301 3.994 3.960 0.558 0.000 0.242 40 G HA3 -0.301 3.994 3.960 0.558 0.000 0.242 40 G C 0.667 175.577 174.900 0.017 0.000 1.033 40 G CA 0.330 45.436 45.100 0.011 0.000 0.620 40 G HN 1.347 nan 8.290 nan 0.000 0.517 41 I N 1.746 122.326 120.570 0.016 0.000 2.556 41 I HA 0.259 4.764 4.170 0.558 0.000 0.284 41 I C 0.909 177.046 176.117 0.034 0.000 1.114 41 I CA -0.553 60.757 61.300 0.016 0.000 1.418 41 I CB 1.052 39.058 38.000 0.010 0.000 1.394 41 I HN 0.110 nan 8.210 nan 0.000 0.552 42 K N 6.691 127.096 120.400 0.008 0.000 2.484 42 K HA 0.040 4.695 4.320 0.558 0.000 0.280 42 K C -1.135 175.471 176.600 0.011 0.000 1.013 42 K CA 0.625 56.913 56.287 0.001 0.000 1.029 42 K CB 0.127 32.584 32.500 -0.072 0.000 0.902 42 K HN 0.377 nan 8.250 nan 0.000 0.481 43 F N 6.375 126.281 119.950 -0.073 0.000 2.520 43 F HA 0.556 5.418 4.527 0.559 0.000 0.322 43 F C -0.729 175.036 175.800 -0.058 0.000 1.103 43 F CA -1.107 56.851 58.000 -0.070 0.000 0.926 43 F CB 0.985 39.960 39.000 -0.041 0.000 1.154 43 F HN 0.504 nan 8.300 nan 0.000 0.453 44 I N 1.779 121.736 120.570 -1.021 0.000 2.730 44 I HA 0.515 5.020 4.170 0.558 0.000 0.298 44 I C -0.941 174.671 176.117 -0.841 0.000 1.089 44 I CA -0.768 60.165 61.300 -0.612 0.000 1.041 44 I CB 2.137 39.942 38.000 -0.324 0.000 1.235 44 I HN 0.419 nan 8.210 nan 0.000 0.423 45 T N 6.244 120.630 114.554 -0.281 0.000 2.779 45 T HA 0.520 5.204 4.350 0.558 0.000 0.296 45 T C -0.549 174.086 174.700 -0.109 0.000 0.938 45 T CA 0.089 62.132 62.100 -0.095 0.000 1.119 45 T CB 0.515 69.432 68.868 0.082 0.000 0.891 45 T HN 0.458 nan 8.240 nan 0.000 0.526 46 L N 4.147 125.311 121.223 -0.099 0.000 2.528 46 L HA 0.431 5.106 4.340 0.558 0.000 0.267 46 L C -1.371 175.491 176.870 -0.013 0.000 0.961 46 L CA -0.604 54.198 54.840 -0.063 0.000 0.866 46 L CB 1.953 43.949 42.059 -0.105 0.000 1.248 46 L HN 0.432 nan 8.230 nan 0.000 0.404 47 D N 3.565 123.969 120.400 0.007 0.000 2.359 47 D HA 0.168 5.142 4.640 0.558 0.000 0.230 47 D C 1.272 177.586 176.300 0.024 0.000 1.118 47 D CA -0.094 53.922 54.000 0.027 0.000 0.844 47 D CB 1.728 42.547 40.800 0.031 0.000 1.059 47 D HN 0.477 nan 8.370 nan 0.000 0.493 48 V N 2.325 122.263 119.914 0.039 0.000 2.867 48 V HA -0.159 4.296 4.120 0.558 0.000 0.260 48 V C 1.714 177.827 176.094 0.032 0.000 1.099 48 V CA 1.829 64.152 62.300 0.037 0.000 1.122 48 V CB -1.042 30.842 31.823 0.103 0.000 0.708 48 V HN 0.523 nan 8.190 nan 0.000 0.490 49 S N -0.047 115.678 115.700 0.042 0.000 2.607 49 S HA 0.041 4.846 4.470 0.558 0.000 0.224 49 S C 0.988 175.611 174.600 0.038 0.000 0.969 49 S CA 0.425 58.651 58.200 0.043 0.000 0.927 49 S CB -0.746 62.484 63.200 0.050 0.000 0.772 49 S HN 0.699 nan 8.310 nan 0.000 0.533 50 N N 1.515 120.232 118.700 0.029 0.000 2.621 50 N HA 0.252 5.326 4.740 0.558 0.000 0.237 50 N C 0.781 176.301 175.510 0.017 0.000 0.997 50 N CA -0.341 52.724 53.050 0.025 0.000 0.918 50 N CB 1.282 39.782 38.487 0.022 0.000 1.122 50 N HN 0.180 nan 8.380 nan 0.000 0.510 51 R N 3.143 123.658 120.500 0.024 0.000 2.103 51 R HA -0.178 4.496 4.340 0.558 0.000 0.242 51 R C 1.232 177.541 176.300 0.015 0.000 1.142 51 R CA 2.089 58.199 56.100 0.018 0.000 0.960 51 R CB -0.542 29.780 30.300 0.037 0.000 0.858 51 R HN 0.598 nan 8.270 nan 0.000 0.439 52 D N -0.172 120.240 120.400 0.019 0.000 2.123 52 D HA -0.178 4.797 4.640 0.558 0.000 0.196 52 D C 1.391 177.695 176.300 0.006 0.000 0.992 52 D CA 1.756 55.767 54.000 0.017 0.000 0.833 52 D CB -0.067 40.743 40.800 0.017 0.000 0.954 52 D HN 0.560 nan 8.370 nan 0.000 0.455 53 E N -0.283 119.917 120.200 0.001 0.000 2.077 53 E HA -0.128 4.557 4.350 0.558 0.000 0.193 53 E C 2.464 179.049 176.600 -0.026 0.000 0.989 53 E CA 0.774 57.168 56.400 -0.009 0.000 0.800 53 E CB -0.074 29.622 29.700 -0.006 0.000 0.746 53 E HN 0.439 nan 8.360 nan 0.000 0.452 54 I N 1.739 122.289 120.570 -0.033 0.000 2.179 54 I HA -0.276 4.229 4.170 0.558 0.000 0.242 54 I C 1.957 178.021 176.117 -0.088 0.000 1.088 54 I CA 1.063 62.326 61.300 -0.061 0.000 1.357 54 I CB -0.333 37.625 38.000 -0.069 0.000 1.051 54 I HN 0.014 nan 8.210 nan 0.000 0.409 55 D N 0.961 121.331 120.400 -0.049 0.000 2.106 55 D HA -0.185 4.789 4.640 0.558 0.000 0.191 55 D C 2.342 178.561 176.300 -0.136 0.000 0.997 55 D CA 1.433 55.399 54.000 -0.057 0.000 0.834 55 D CB -0.298 40.563 40.800 0.103 0.000 0.956 55 D HN 0.286 nan 8.370 nan 0.000 0.448 56 R N 0.644 121.108 120.500 -0.059 0.000 2.091 56 R HA -0.045 4.629 4.340 0.558 0.000 0.238 56 R C 2.315 178.580 176.300 -0.059 0.000 1.136 56 R CA 1.398 57.466 56.100 -0.053 0.000 0.959 56 R CB -0.290 29.996 30.300 -0.024 0.000 0.856 56 R HN 0.126 nan 8.270 nan 0.000 0.437 57 A N 0.483 123.284 122.820 -0.032 0.000 1.873 57 A HA -0.079 4.576 4.320 0.558 0.000 0.215 57 A C 2.342 179.950 177.584 0.040 0.000 1.186 57 A CA 1.208 53.282 52.037 0.062 0.000 0.616 57 A CB -0.492 18.521 19.000 0.021 0.000 0.823 57 A HN 0.114 nan 8.150 nan 0.000 0.442 58 V N 0.210 120.052 119.914 -0.120 0.000 2.407 58 V HA -0.271 4.184 4.120 0.558 0.000 0.248 58 V C 2.404 178.372 176.094 -0.211 0.000 1.055 58 V CA 2.360 64.541 62.300 -0.198 0.000 1.049 58 V CB -0.812 30.767 31.823 -0.406 0.000 0.662 58 V HN 0.642 nan 8.190 nan 0.000 0.455 59 E N -0.016 120.029 120.200 -0.257 0.000 2.028 59 E HA -0.223 4.462 4.350 0.558 0.000 0.190 59 E C 2.291 178.812 176.600 -0.133 0.000 0.984 59 E CA 1.229 57.532 56.400 -0.163 0.000 0.800 59 E CB -0.196 29.438 29.700 -0.111 0.000 0.758 59 E HN 0.491 nan 8.360 nan 0.000 0.448 60 K N 0.244 120.536 120.400 -0.181 0.000 2.063 60 K HA -0.171 4.484 4.320 0.558 0.000 0.208 60 K C 1.006 177.318 176.600 -0.480 0.000 1.048 60 K CA 1.376 57.450 56.287 -0.355 0.000 0.928 60 K CB -0.011 32.187 32.500 -0.505 0.000 0.713 60 K HN 0.156 nan 8.250 nan 0.000 0.442 61 Y N 0.525 120.785 120.300 -0.068 0.000 2.524 61 Y HA 0.244 5.128 4.550 0.557 0.000 0.266 61 Y C 0.221 176.090 175.900 -0.051 0.000 1.180 61 Y CA -0.188 57.879 58.100 -0.055 0.000 1.244 61 Y CB 0.545 38.969 38.460 -0.060 0.000 1.125 61 Y HN -0.088 nan 8.280 nan 0.000 0.524 62 S N 1.205 116.919 115.700 0.024 0.000 3.477 62 S HA -0.164 4.640 4.470 0.558 0.000 0.371 62 S C 0.173 174.789 174.600 0.027 0.000 0.965 62 S CA -0.024 58.183 58.200 0.012 0.000 1.239 62 S CB -1.580 61.627 63.200 0.011 0.000 0.918 62 S HN 0.239 nan 8.310 nan 0.000 0.498 63 I N 1.980 122.561 120.570 0.019 0.000 2.683 63 I HA 0.015 4.520 4.170 0.558 0.000 0.286 63 I C 1.460 177.576 176.117 -0.001 0.000 1.175 63 I CA 0.469 61.773 61.300 0.006 0.000 1.429 63 I CB 0.325 38.313 38.000 -0.020 0.000 1.371 63 I HN 0.315 nan 8.210 nan 0.000 0.569 64 D N 4.308 124.711 120.400 0.004 0.000 2.422 64 D HA 0.249 5.224 4.640 0.558 0.000 0.218 64 D C 0.460 176.768 176.300 0.014 0.000 1.047 64 D CA 0.492 54.498 54.000 0.011 0.000 0.885 64 D CB 1.136 41.945 40.800 0.016 0.000 1.035 64 D HN 0.606 nan 8.370 nan 0.000 0.502 65 A N 0.658 123.480 122.820 0.003 0.000 2.515 65 A HA 0.687 5.342 4.320 0.558 0.000 0.298 65 A C -1.307 176.237 177.584 -0.066 0.000 1.059 65 A CA -0.540 51.486 52.037 -0.019 0.000 0.698 65 A CB 1.576 20.602 19.000 0.044 0.000 1.289 65 A HN 0.015 nan 8.150 nan 0.000 0.404 66 I N 1.291 121.779 120.570 -0.136 0.000 2.447 66 I HA 0.354 4.859 4.170 0.558 0.000 0.287 66 I C -1.475 174.536 176.117 -0.177 0.000 1.023 66 I CA -0.201 61.044 61.300 -0.092 0.000 1.083 66 I CB 1.808 39.757 38.000 -0.085 0.000 1.245 66 I HN 0.566 nan 8.210 nan 0.000 0.434 67 F N 4.585 124.477 119.950 -0.097 0.000 2.313 67 F HA 0.221 5.089 4.527 0.568 0.000 0.369 67 F C 0.566 176.370 175.800 0.007 0.000 1.109 67 F CA -0.532 57.422 58.000 -0.076 0.000 1.132 67 F CB 0.207 39.136 39.000 -0.117 0.000 1.291 67 F HN 0.436 nan 8.300 nan 0.000 0.496 68 H N 4.346 123.421 119.070 0.008 0.000 3.008 68 H HA 0.286 5.176 4.556 0.557 0.000 0.268 68 H C 0.180 175.526 175.328 0.029 0.000 1.323 68 H CA -0.240 55.807 56.048 -0.002 0.000 1.401 68 H CB 0.401 30.131 29.762 -0.052 0.000 1.556 68 H HN 0.523 nan 8.280 nan 0.000 0.502 69 L N 3.417 124.579 121.223 -0.102 0.000 2.463 69 L HA 0.360 5.034 4.340 0.558 0.000 0.219 69 L C 1.267 178.024 176.870 -0.188 0.000 1.088 69 L CA 0.738 55.506 54.840 -0.120 0.000 0.849 69 L CB -0.734 41.322 42.059 -0.003 0.000 1.012 69 L HN 0.683 nan 8.230 nan 0.000 0.468 70 A N -0.005 122.701 122.820 -0.191 0.000 2.580 70 A HA 0.450 5.104 4.320 0.558 0.000 0.244 70 A C 0.747 178.255 177.584 -0.126 0.000 1.045 70 A CA 1.098 53.080 52.037 -0.091 0.000 0.761 70 A CB -0.746 18.278 19.000 0.041 0.000 0.962 70 A HN 0.395 nan 8.150 nan 0.000 0.512 71 G N 0.871 109.659 108.800 -0.021 0.000 2.355 71 G HA2 0.457 4.752 3.960 0.558 0.000 0.296 71 G HA3 0.457 4.752 3.960 0.558 0.000 0.296 71 G C -1.255 173.682 174.900 0.061 0.000 1.507 71 G CA -0.871 44.246 45.100 0.028 0.000 0.823 71 G HN 0.544 nan 8.290 nan 0.000 0.569 72 I N 1.334 121.963 120.570 0.098 0.000 2.321 72 I HA 0.395 4.900 4.170 0.558 0.000 0.291 72 I C 0.286 176.428 176.117 0.042 0.000 0.998 72 I CA -0.687 60.655 61.300 0.071 0.000 1.227 72 I CB 0.865 38.919 38.000 0.089 0.000 1.368 72 I HN 0.269 nan 8.210 nan 0.000 0.466 73 L N 4.735 125.882 121.223 -0.127 0.000 2.470 73 L HA 0.166 4.841 4.340 0.558 0.000 0.243 73 L C 1.970 178.414 176.870 -0.711 0.000 1.227 73 L CA 0.583 55.094 54.840 -0.548 0.000 0.824 73 L CB 0.309 42.178 42.059 -0.317 0.000 1.175 73 L HN 0.784 nan 8.230 nan 0.000 0.503 74 S N 0.159 115.172 115.700 -1.146 0.000 2.369 74 S HA -0.302 4.503 4.470 0.558 0.000 0.225 74 S C 1.824 176.413 174.600 -0.020 0.000 1.043 74 S CA 1.402 59.381 58.200 -0.367 0.000 1.074 74 S CB -1.005 62.257 63.200 0.102 0.000 0.962 74 S HN 0.672 nan 8.310 nan 0.000 0.433 75 A N 2.170 124.984 122.820 -0.011 0.000 1.858 75 A HA -0.056 4.598 4.320 0.558 0.000 0.216 75 A C 2.294 179.997 177.584 0.198 0.000 1.190 75 A CA 1.861 53.981 52.037 0.139 0.000 0.617 75 A CB -0.882 18.125 19.000 0.013 0.000 0.827 75 A HN 0.636 nan 8.150 nan 0.000 0.443 76 K N -0.678 119.765 120.400 0.073 0.000 2.103 76 K HA -0.132 4.523 4.320 0.558 0.000 0.207 76 K C 1.968 178.602 176.600 0.057 0.000 1.048 76 K CA 1.352 57.672 56.287 0.054 0.000 0.930 76 K CB -0.511 32.000 32.500 0.019 0.000 0.716 76 K HN 0.424 nan 8.250 nan 0.000 0.444 77 G N 0.824 109.662 108.800 0.063 0.000 2.432 77 G HA2 -0.221 4.074 3.960 0.558 0.000 0.219 77 G HA3 -0.221 4.074 3.960 0.558 0.000 0.219 77 G C 1.216 176.179 174.900 0.105 0.000 1.135 77 G CA 0.527 45.690 45.100 0.104 0.000 0.767 77 G HN 0.288 nan 8.290 nan 0.000 0.550 78 E N 0.560 120.832 120.200 0.119 0.000 2.274 78 E HA 0.006 4.691 4.350 0.558 0.000 0.194 78 E C 2.362 178.943 176.600 -0.032 0.000 0.996 78 E CA 0.518 56.968 56.400 0.083 0.000 0.840 78 E CB -0.054 29.749 29.700 0.173 0.000 0.772 78 E HN 0.448 nan 8.360 nan 0.000 0.491 79 K N 0.184 120.552 120.400 -0.054 0.000 2.296 79 K HA -0.045 4.609 4.320 0.558 0.000 0.200 79 K C 0.344 176.915 176.600 -0.049 0.000 1.048 79 K CA 0.634 56.853 56.287 -0.113 0.000 0.966 79 K CB 0.396 32.830 32.500 -0.110 0.000 0.754 79 K HN -0.111 nan 8.250 nan 0.000 0.466 80 D N -0.396 120.003 120.400 -0.002 0.000 2.823 80 D HA 0.080 5.055 4.640 0.558 0.000 0.255 80 D C -2.160 174.171 176.300 0.051 0.000 1.257 80 D CA -1.648 52.362 54.000 0.017 0.000 0.803 80 D CB 1.074 41.886 40.800 0.020 0.000 1.384 80 D HN -0.154 nan 8.370 nan 0.000 0.541 81 P HA -0.123 nan 4.420 nan 0.000 0.219 81 P C 1.248 178.617 177.300 0.114 0.000 1.146 81 P CA 0.733 63.888 63.100 0.093 0.000 0.808 81 P CB 0.398 32.142 31.700 0.073 0.000 0.779 82 A N -0.080 122.786 122.820 0.077 0.000 1.930 82 A HA -0.143 4.512 4.320 0.558 0.000 0.217 82 A C 2.222 179.883 177.584 0.128 0.000 1.175 82 A CA 1.330 53.419 52.037 0.087 0.000 0.627 82 A CB -1.531 17.494 19.000 0.041 0.000 0.815 82 A HN 0.184 nan 8.150 nan 0.000 0.443 83 L N -0.296 120.986 121.223 0.098 0.000 2.056 83 L HA 0.017 4.691 4.340 0.558 0.000 0.207 83 L C 2.649 179.589 176.870 0.117 0.000 1.078 83 L CA 2.090 56.987 54.840 0.094 0.000 0.749 83 L CB -0.790 41.309 42.059 0.067 0.000 0.901 83 L HN 0.319 nan 8.230 nan 0.000 0.433 84 A N -1.397 121.503 122.820 0.132 0.000 1.933 84 A HA -0.295 4.360 4.320 0.558 0.000 0.218 84 A C 2.309 179.987 177.584 0.156 0.000 1.175 84 A CA 1.908 54.034 52.037 0.149 0.000 0.628 84 A CB -1.187 17.919 19.000 0.177 0.000 0.814 84 A HN 0.638 nan 8.150 nan 0.000 0.444 85 Y N 0.526 120.868 120.300 0.070 0.000 2.163 85 Y HA -0.195 4.691 4.550 0.560 0.000 0.288 85 Y C 2.425 178.358 175.900 0.055 0.000 1.136 85 Y CA 2.364 60.499 58.100 0.058 0.000 1.147 85 Y CB -0.192 38.292 38.460 0.042 0.000 0.987 85 Y HN 0.326 nan 8.280 nan 0.000 0.509 86 K N -0.437 120.084 120.400 0.201 0.000 2.009 86 K HA -0.165 4.490 4.320 0.558 0.000 0.210 86 K C 1.826 178.445 176.600 0.031 0.000 1.049 86 K CA 2.091 58.447 56.287 0.115 0.000 0.929 86 K CB -0.438 32.141 32.500 0.132 0.000 0.714 86 K HN 0.275 nan 8.250 nan 0.000 0.440 87 V N 1.930 121.875 119.914 0.051 0.000 2.283 87 V HA -0.212 4.243 4.120 0.558 0.000 0.243 87 V C 1.952 178.072 176.094 0.044 0.000 1.039 87 V CA 1.975 64.307 62.300 0.054 0.000 1.016 87 V CB -0.693 31.171 31.823 0.068 0.000 0.650 87 V HN 0.397 nan 8.190 nan 0.000 0.449 88 N N -0.378 118.336 118.700 0.024 0.000 2.109 88 N HA -0.094 4.981 4.740 0.558 0.000 0.188 88 N C 1.634 177.111 175.510 -0.054 0.000 1.034 88 N CA 1.500 54.559 53.050 0.014 0.000 0.846 88 N CB -0.447 38.059 38.487 0.033 0.000 1.010 88 N HN 0.345 nan 8.380 nan 0.000 0.425 89 M N 1.272 120.739 119.600 -0.221 0.000 2.074 89 M HA 0.069 4.883 4.480 0.558 0.000 0.258 89 M C 1.300 177.485 176.300 -0.191 0.000 1.083 89 M CA 1.451 56.553 55.300 -0.330 0.000 1.128 89 M CB -0.565 31.503 32.600 -0.887 0.000 1.301 89 M HN -0.005 nan 8.290 nan 0.000 0.417 90 N N 0.166 118.733 118.700 -0.221 0.000 2.223 90 N HA -0.081 4.994 4.740 0.558 0.000 0.185 90 N C 1.690 177.222 175.510 0.037 0.000 1.016 90 N CA 1.519 54.543 53.050 -0.043 0.000 0.863 90 N CB -0.804 37.674 38.487 -0.015 0.000 0.983 90 N HN 0.605 nan 8.380 nan 0.000 0.429 91 G N 0.264 109.076 108.800 0.020 0.000 2.402 91 G HA2 -0.198 4.097 3.960 0.558 0.000 0.216 91 G HA3 -0.198 4.097 3.960 0.558 0.000 0.216 91 G C 1.610 176.503 174.900 -0.011 0.000 1.162 91 G CA 1.206 46.332 45.100 0.043 0.000 0.777 91 G HN 0.257 nan 8.290 nan 0.000 0.539 92 T N -0.285 114.297 114.554 0.046 0.000 2.821 92 T HA -0.111 4.574 4.350 0.558 0.000 0.267 92 T C 1.942 176.564 174.700 -0.130 0.000 1.046 92 T CA 1.139 63.216 62.100 -0.039 0.000 1.139 92 T CB -0.279 68.642 68.868 0.090 0.000 0.871 92 T HN 0.351 nan 8.240 nan 0.000 0.454 93 Y N 2.409 122.625 120.300 -0.140 0.000 2.145 93 Y HA -0.157 4.730 4.550 0.560 0.000 0.286 93 Y C 2.061 177.862 175.900 -0.164 0.000 1.145 93 Y CA 1.344 59.361 58.100 -0.139 0.000 1.148 93 Y CB -0.672 37.752 38.460 -0.060 0.000 0.981 93 Y HN 0.269 nan 8.280 nan 0.000 0.507 94 N N -0.196 118.459 118.700 -0.074 0.000 2.069 94 N HA -0.228 4.847 4.740 0.558 0.000 0.191 94 N C 1.684 177.040 175.510 -0.256 0.000 1.031 94 N CA 1.378 54.349 53.050 -0.132 0.000 0.852 94 N CB -0.129 38.338 38.487 -0.033 0.000 1.018 94 N HN 0.256 nan 8.380 nan 0.000 0.423 95 I N 1.394 121.773 120.570 -0.319 0.000 2.179 95 I HA -0.211 4.294 4.170 0.558 0.000 0.242 95 I C 2.177 178.065 176.117 -0.381 0.000 1.088 95 I CA 1.206 62.283 61.300 -0.373 0.000 1.357 95 I CB -1.006 36.622 38.000 -0.620 0.000 1.051 95 I HN 0.221 nan 8.210 nan 0.000 0.409 96 L N 0.148 121.065 121.223 -0.511 0.000 2.017 96 L HA -0.226 4.448 4.340 0.558 0.000 0.208 96 L C 2.571 179.045 176.870 -0.660 0.000 1.073 96 L CA 1.440 55.860 54.840 -0.701 0.000 0.745 96 L CB -0.556 40.816 42.059 -1.145 0.000 0.894 96 L HN 0.188 nan 8.230 nan 0.000 0.432 97 E N 0.375 120.181 120.200 -0.656 0.000 2.106 97 E HA -0.174 4.511 4.350 0.558 0.000 0.192 97 E C 2.062 178.542 176.600 -0.200 0.000 0.984 97 E CA 1.370 57.554 56.400 -0.361 0.000 0.806 97 E CB -0.044 29.371 29.700 -0.474 0.000 0.750 97 E HN 0.371 nan 8.360 nan 0.000 0.458 98 A N 0.788 123.508 122.820 -0.168 0.000 1.873 98 A HA 0.002 4.657 4.320 0.558 0.000 0.215 98 A C 2.453 180.087 177.584 0.083 0.000 1.186 98 A CA 1.918 53.961 52.037 0.010 0.000 0.616 98 A CB -1.045 17.947 19.000 -0.014 0.000 0.823 98 A HN 0.380 nan 8.150 nan 0.000 0.442 99 A N -0.247 122.543 122.820 -0.051 0.000 1.908 99 A HA -0.188 4.467 4.320 0.558 0.000 0.218 99 A C 2.189 179.769 177.584 -0.006 0.000 1.181 99 A CA 2.003 54.024 52.037 -0.026 0.000 0.627 99 A CB -0.442 18.505 19.000 -0.088 0.000 0.818 99 A HN 0.425 nan 8.150 nan 0.000 0.445 100 K N -0.659 119.714 120.400 -0.044 0.000 2.057 100 K HA -0.147 4.508 4.320 0.558 0.000 0.206 100 K C 1.920 178.441 176.600 -0.133 0.000 1.050 100 K CA 1.441 57.691 56.287 -0.062 0.000 0.935 100 K CB -0.204 32.252 32.500 -0.073 0.000 0.715 100 K HN 0.475 nan 8.250 nan 0.000 0.439 101 Q N -0.293 119.401 119.800 -0.176 0.000 2.297 101 Q HA -0.060 4.615 4.340 0.558 0.000 0.204 101 Q C 0.809 176.577 176.000 -0.386 0.000 0.962 101 Q CA 0.949 56.575 55.803 -0.294 0.000 0.879 101 Q CB 0.039 28.560 28.738 -0.362 0.000 0.947 101 Q HN 0.463 nan 8.270 nan 0.000 0.462 102 H N -0.524 118.504 119.070 -0.070 0.000 3.164 102 H HA 0.350 5.240 4.556 0.556 0.000 0.252 102 H C 0.266 175.568 175.328 -0.042 0.000 1.619 102 H CA -0.692 55.325 56.048 -0.051 0.000 1.642 102 H CB 0.755 30.488 29.762 -0.049 0.000 1.612 102 H HN -0.129 nan 8.280 nan 0.000 0.951 103 R N 0.692 121.265 120.500 0.123 0.000 3.179 103 R HA 0.235 4.910 4.340 0.558 0.000 0.317 103 R C -0.655 175.668 176.300 0.039 0.000 1.331 103 R CA -0.189 55.942 56.100 0.053 0.000 1.184 103 R CB -0.014 30.309 30.300 0.038 0.000 1.408 103 R HN 0.103 nan 8.270 nan 0.000 0.598 104 V N 1.309 121.247 119.914 0.041 0.000 2.427 104 V HA -0.006 4.448 4.120 0.558 0.000 0.268 104 V C 1.499 177.600 176.094 0.013 0.000 1.046 104 V CA 0.137 62.446 62.300 0.015 0.000 0.970 104 V CB 1.277 33.099 31.823 -0.003 0.000 1.001 104 V HN 0.470 nan 8.190 nan 0.000 0.476 105 E N 4.506 124.713 120.200 0.011 0.000 2.046 105 E HA -0.029 4.656 4.350 0.558 0.000 0.190 105 E C 0.432 177.035 176.600 0.004 0.000 0.982 105 E CA 0.919 57.325 56.400 0.009 0.000 0.800 105 E CB 0.370 30.070 29.700 0.001 0.000 0.756 105 E HN 0.664 nan 8.360 nan 0.000 0.449 106 K N 0.063 120.463 120.400 0.000 0.000 2.426 106 K HA 0.464 5.119 4.320 0.558 0.000 0.251 106 K C -1.697 174.859 176.600 -0.073 0.000 0.941 106 K CA -0.697 55.578 56.287 -0.019 0.000 0.808 106 K CB 3.153 35.664 32.500 0.018 0.000 1.265 106 K HN -0.066 nan 8.250 nan 0.000 0.432 107 V N 2.492 122.341 119.914 -0.109 0.000 2.577 107 V HA 0.492 4.946 4.120 0.558 0.000 0.303 107 V C -1.561 174.409 176.094 -0.208 0.000 1.042 107 V CA -0.579 61.623 62.300 -0.164 0.000 0.872 107 V CB 1.803 33.552 31.823 -0.124 0.000 0.998 107 V HN 0.489 nan 8.190 nan 0.000 0.423 108 V N 8.102 127.816 119.914 -0.333 0.000 2.448 108 V HA 0.585 5.040 4.120 0.558 0.000 0.295 108 V C -0.213 175.776 176.094 -0.175 0.000 1.025 108 V CA -0.437 61.666 62.300 -0.328 0.000 0.859 108 V CB 1.702 33.153 31.823 -0.620 0.000 0.988 108 V HN 0.759 nan 8.190 nan 0.000 0.431 109 I N 6.993 127.495 120.570 -0.113 0.000 2.406 109 I HA 0.426 4.931 4.170 0.558 0.000 0.290 109 I C -2.453 173.600 176.117 -0.106 0.000 0.999 109 I CA -2.011 59.254 61.300 -0.059 0.000 1.124 109 I CB 2.974 40.960 38.000 -0.022 0.000 1.289 109 I HN 0.421 nan 8.210 nan 0.000 0.441 110 P HA 0.170 nan 4.420 nan 0.000 0.283 110 P C -0.352 176.885 177.300 -0.105 0.000 1.412 110 P CA -0.066 62.945 63.100 -0.148 0.000 0.912 110 P CB 1.467 33.191 31.700 0.040 0.000 1.132 111 S N 2.842 118.443 115.700 -0.166 0.000 2.546 111 S HA 0.578 5.383 4.470 0.558 0.000 0.265 111 S C 0.108 174.624 174.600 -0.140 0.000 1.190 111 S CA 0.102 58.202 58.200 -0.167 0.000 1.014 111 S CB 0.450 63.533 63.200 -0.195 0.000 1.087 111 S HN 0.558 nan 8.310 nan 0.000 0.525 112 T N -0.982 113.433 114.554 -0.232 0.000 2.802 112 T HA 0.355 5.040 4.350 0.558 0.000 0.311 112 T C 0.882 175.330 174.700 -0.420 0.000 1.405 112 T CA -0.202 61.769 62.100 -0.214 0.000 1.016 112 T CB 0.489 69.279 68.868 -0.130 0.000 1.352 112 T HN 0.586 nan 8.240 nan 0.000 0.498 113 I N 0.306 120.636 120.570 -0.401 0.000 3.083 113 I HA 0.255 4.760 4.170 0.558 0.000 0.273 113 I C 1.976 177.539 176.117 -0.924 0.000 1.297 113 I CA 1.150 62.156 61.300 -0.489 0.000 1.452 113 I CB -0.669 37.175 38.000 -0.260 0.000 1.078 113 I HN 0.636 nan 8.210 nan 0.000 0.484 114 G N 1.981 110.254 108.800 -0.878 0.000 2.559 114 G HA2 -0.121 4.173 3.960 0.558 0.000 0.216 114 G HA3 -0.121 4.173 3.960 0.558 0.000 0.216 114 G C 1.584 176.270 174.900 -0.357 0.000 1.126 114 G CA 0.935 45.676 45.100 -0.600 0.000 0.778 114 G HN 0.511 nan 8.290 nan 0.000 0.543 115 V N -2.897 116.658 119.914 -0.598 0.000 3.380 115 V HA 0.327 4.781 4.120 0.558 0.000 0.268 115 V C 0.801 176.676 176.094 -0.364 0.000 1.168 115 V CA -0.241 61.764 62.300 -0.492 0.000 1.156 115 V CB -1.026 30.440 31.823 -0.596 0.000 0.785 115 V HN 0.008 nan 8.190 nan 0.000 0.487 116 F N 1.237 121.148 119.950 -0.064 0.000 2.380 116 F HA 0.855 5.716 4.527 0.557 0.000 0.321 116 F C 0.975 176.882 175.800 0.180 0.000 1.103 116 F CA -0.398 57.621 58.000 0.033 0.000 1.067 116 F CB 0.837 39.840 39.000 0.004 0.000 1.265 116 F HN 0.176 nan 8.300 nan 0.000 0.517 117 G N -0.057 108.973 108.800 0.383 0.000 2.921 117 G HA2 0.474 4.769 3.960 0.558 0.000 0.291 117 G HA3 0.474 4.769 3.960 0.558 0.000 0.291 117 G C -2.567 172.466 174.900 0.221 0.000 1.370 117 G CA -1.316 43.960 45.100 0.293 0.000 0.847 117 G HN 0.278 nan 8.290 nan 0.000 0.532 118 P HA -0.080 nan 4.420 nan 0.000 0.216 118 P C 1.175 178.524 177.300 0.083 0.000 1.150 118 P CA 1.342 64.505 63.100 0.106 0.000 0.843 118 P CB 0.286 32.033 31.700 0.078 0.000 0.787 119 E N -1.772 118.478 120.200 0.083 0.000 2.358 119 E HA -0.017 4.668 4.350 0.558 0.000 0.195 119 E C 0.343 176.972 176.600 0.049 0.000 1.010 119 E CA 0.568 57.004 56.400 0.060 0.000 0.856 119 E CB -0.925 28.810 29.700 0.058 0.000 0.795 119 E HN 0.202 nan 8.360 nan 0.000 0.504 120 T N 3.256 117.848 114.554 0.064 0.000 2.888 120 T HA 0.136 4.820 4.350 0.558 0.000 0.301 120 T C -2.326 172.349 174.700 -0.042 0.000 1.001 120 T CA -1.250 60.852 62.100 0.003 0.000 1.147 120 T CB 0.664 69.528 68.868 -0.006 0.000 0.931 120 T HN -0.105 nan 8.240 nan 0.000 0.541 121 P HA 0.044 nan 4.420 nan 0.000 0.266 121 P C 0.798 178.051 177.300 -0.078 0.000 1.193 121 P CA -0.210 62.853 63.100 -0.061 0.000 0.770 121 P CB 0.573 32.232 31.700 -0.068 0.000 0.836 122 K N 1.031 121.410 120.400 -0.035 0.000 2.243 122 K HA 0.087 4.742 4.320 0.558 0.000 0.201 122 K C 0.273 176.858 176.600 -0.025 0.000 1.051 122 K CA 1.162 57.438 56.287 -0.019 0.000 0.970 122 K CB -0.150 32.356 32.500 0.010 0.000 0.755 122 K HN 0.486 nan 8.250 nan 0.000 0.465 123 N N 1.633 120.317 118.700 -0.027 0.000 2.362 123 N HA 0.079 5.154 4.740 0.558 0.000 0.298 123 N C -0.489 175.003 175.510 -0.030 0.000 1.048 123 N CA -0.366 52.674 53.050 -0.017 0.000 0.858 123 N CB 1.562 40.049 38.487 0.001 0.000 1.218 123 N HN -0.191 nan 8.380 nan 0.000 0.488 124 K N -0.217 120.171 120.400 -0.021 0.000 3.311 124 K HA -0.122 4.533 4.320 0.558 0.000 0.270 124 K C -0.535 176.035 176.600 -0.050 0.000 0.927 124 K CA 0.310 56.586 56.287 -0.019 0.000 0.706 124 K CB -2.021 30.478 32.500 -0.000 0.000 1.418 124 K HN 0.402 nan 8.250 nan 0.000 0.459 125 V N 1.638 121.489 119.914 -0.106 0.000 2.585 125 V HA 0.082 4.537 4.120 0.558 0.000 0.296 125 V C -0.854 175.171 176.094 -0.115 0.000 1.035 125 V CA -0.879 61.319 62.300 -0.170 0.000 1.084 125 V CB 0.476 32.066 31.823 -0.388 0.000 0.953 125 V HN 0.248 nan 8.190 nan 0.000 0.483 126 P HA 0.258 nan 4.420 nan 0.000 0.279 126 P C 0.559 177.865 177.300 0.010 0.000 1.276 126 P CA -0.460 62.629 63.100 -0.019 0.000 0.801 126 P CB 1.089 32.782 31.700 -0.011 0.000 1.127 127 S N -0.506 115.217 115.700 0.038 0.000 2.383 127 S HA 0.007 4.812 4.470 0.558 0.000 0.227 127 S C 1.189 175.826 174.600 0.062 0.000 1.026 127 S CA 0.839 59.078 58.200 0.065 0.000 0.981 127 S CB -0.322 62.878 63.200 0.000 0.000 0.818 127 S HN 0.389 nan 8.310 nan 0.000 0.472 128 I N 2.561 123.146 120.570 0.026 0.000 2.291 128 I HA 0.386 4.891 4.170 0.558 0.000 0.292 128 I C 0.464 176.602 176.117 0.035 0.000 1.064 128 I CA 0.484 61.799 61.300 0.025 0.000 1.269 128 I CB 0.026 38.029 38.000 0.005 0.000 1.418 128 I HN 0.110 nan 8.210 nan 0.000 0.485 129 T N 6.359 120.952 114.554 0.065 0.000 2.637 129 T HA 0.546 5.231 4.350 0.558 0.000 0.303 129 T C -0.579 174.172 174.700 0.084 0.000 1.288 129 T CA -0.537 61.594 62.100 0.051 0.000 1.040 129 T CB 0.859 69.730 68.868 0.004 0.000 1.644 129 T HN 0.224 nan 8.240 nan 0.000 0.480 130 I N 2.865 123.479 120.570 0.075 0.000 2.471 130 I HA 0.295 4.800 4.170 0.558 0.000 0.286 130 I C 0.409 176.630 176.117 0.172 0.000 1.079 130 I CA -0.061 61.295 61.300 0.094 0.000 1.398 130 I CB 1.208 39.249 38.000 0.069 0.000 1.403 130 I HN 0.694 nan 8.210 nan 0.000 0.530 131 T N 3.480 118.118 114.554 0.141 0.000 3.150 131 T HA 0.372 5.057 4.350 0.558 0.000 0.383 131 T C -0.118 174.639 174.700 0.095 0.000 1.313 131 T CA -0.861 61.326 62.100 0.145 0.000 1.235 131 T CB 0.381 69.289 68.868 0.067 0.000 1.088 131 T HN 0.641 nan 8.240 nan 0.000 0.556 132 R N 3.254 123.826 120.500 0.120 0.000 2.748 132 R HA 0.305 4.980 4.340 0.558 0.000 0.283 132 R C -2.582 173.791 176.300 0.121 0.000 1.507 132 R CA -2.001 54.157 56.100 0.098 0.000 1.666 132 R CB 0.792 31.145 30.300 0.089 0.000 1.237 132 R HN 0.442 nan 8.270 nan 0.000 0.633 133 P HA -0.024 nan 4.420 nan 0.000 0.267 133 P C -0.366 177.025 177.300 0.151 0.000 1.200 133 P CA 0.015 63.207 63.100 0.153 0.000 0.772 133 P CB 0.869 32.624 31.700 0.092 0.000 0.855 134 R N 0.419 121.032 120.500 0.188 0.000 2.509 134 R HA 0.179 4.854 4.340 0.558 0.000 0.300 134 R C 0.628 177.020 176.300 0.154 0.000 0.985 134 R CA 0.212 56.399 56.100 0.145 0.000 1.092 134 R CB -0.304 30.067 30.300 0.119 0.000 1.237 134 R HN 0.600 nan 8.270 nan 0.000 0.546 135 T N -3.252 111.425 114.554 0.206 0.000 2.912 135 T HA 0.276 4.961 4.350 0.558 0.000 0.288 135 T C 1.056 175.884 174.700 0.213 0.000 1.030 135 T CA -0.769 61.466 62.100 0.225 0.000 1.020 135 T CB 1.928 70.993 68.868 0.328 0.000 1.056 135 T HN -0.157 nan 8.240 nan 0.000 0.480 136 M N 1.565 121.287 119.600 0.204 0.000 2.108 136 M HA -0.024 4.791 4.480 0.558 0.000 0.261 136 M C 1.774 178.213 176.300 0.231 0.000 1.066 136 M CA 1.662 57.079 55.300 0.196 0.000 1.107 136 M CB -1.332 31.379 32.600 0.186 0.000 1.356 136 M HN 0.837 nan 8.290 nan 0.000 0.406 137 Y N 0.285 120.663 120.300 0.131 0.000 2.081 137 Y HA -0.114 4.771 4.550 0.560 0.000 0.280 137 Y C 2.114 178.070 175.900 0.093 0.000 1.163 137 Y CA 2.232 60.402 58.100 0.116 0.000 1.135 137 Y CB -1.162 37.390 38.460 0.153 0.000 0.970 137 Y HN 0.278 nan 8.280 nan 0.000 0.498 138 G N -0.430 108.419 108.800 0.082 0.000 2.440 138 G HA2 -0.240 4.055 3.960 0.558 0.000 0.218 138 G HA3 -0.240 4.055 3.960 0.558 0.000 0.218 138 G C 1.715 176.566 174.900 -0.083 0.000 1.154 138 G CA 1.565 46.615 45.100 -0.083 0.000 0.767 138 G HN 0.403 nan 8.290 nan 0.000 0.552 139 V N 1.763 121.689 119.914 0.020 0.000 2.343 139 V HA -0.193 4.261 4.120 0.558 0.000 0.247 139 V C 3.332 179.420 176.094 -0.010 0.000 1.051 139 V CA 2.427 64.742 62.300 0.025 0.000 1.036 139 V CB -1.055 30.819 31.823 0.085 0.000 0.654 139 V HN 0.669 nan 8.190 nan 0.000 0.451 140 T N -2.358 112.187 114.554 -0.016 0.000 2.867 140 T HA -0.160 4.525 4.350 0.558 0.000 0.268 140 T C 1.872 176.503 174.700 -0.116 0.000 1.057 140 T CA 0.911 62.977 62.100 -0.057 0.000 1.136 140 T CB -0.197 68.647 68.868 -0.040 0.000 0.874 140 T HN 0.279 nan 8.240 nan 0.000 0.466 141 K N 0.637 120.909 120.400 -0.213 0.000 2.116 141 K HA 0.202 4.857 4.320 0.558 0.000 0.203 141 K C 2.190 178.673 176.600 -0.196 0.000 1.052 141 K CA 0.594 56.721 56.287 -0.265 0.000 0.952 141 K CB -0.629 31.575 32.500 -0.493 0.000 0.729 141 K HN 0.374 nan 8.250 nan 0.000 0.446 142 I N 1.509 121.975 120.570 -0.174 0.000 2.394 142 I HA -0.145 4.360 4.170 0.558 0.000 0.251 142 I C 1.962 178.037 176.117 -0.071 0.000 1.136 142 I CA 0.960 62.182 61.300 -0.131 0.000 1.425 142 I CB -0.397 37.540 38.000 -0.106 0.000 1.079 142 I HN 0.074 nan 8.210 nan 0.000 0.425 143 A N 0.523 123.311 122.820 -0.053 0.000 1.902 143 A HA -0.112 4.543 4.320 0.558 0.000 0.217 143 A C 2.519 180.098 177.584 -0.007 0.000 1.181 143 A CA 1.821 53.847 52.037 -0.019 0.000 0.623 143 A CB -1.304 17.686 19.000 -0.015 0.000 0.818 143 A HN 0.509 nan 8.150 nan 0.000 0.443 144 A N -0.273 122.528 122.820 -0.032 0.000 1.902 144 A HA -0.197 4.458 4.320 0.558 0.000 0.217 144 A C 1.933 179.513 177.584 -0.005 0.000 1.181 144 A CA 1.730 53.758 52.037 -0.014 0.000 0.623 144 A CB -0.534 18.448 19.000 -0.031 0.000 0.818 144 A HN 0.648 nan 8.150 nan 0.000 0.443 145 E N -0.346 119.833 120.200 -0.035 0.000 2.072 145 E HA -0.125 4.560 4.350 0.558 0.000 0.191 145 E C 1.947 178.557 176.600 0.018 0.000 0.985 145 E CA 1.115 57.498 56.400 -0.030 0.000 0.801 145 E CB -0.242 29.414 29.700 -0.072 0.000 0.750 145 E HN 0.642 nan 8.360 nan 0.000 0.452 146 L N 0.283 121.522 121.223 0.028 0.000 2.109 146 L HA -0.162 4.513 4.340 0.558 0.000 0.207 146 L C 2.309 179.267 176.870 0.146 0.000 1.086 146 L CA 0.287 55.168 54.840 0.067 0.000 0.760 146 L CB -0.206 41.877 42.059 0.040 0.000 0.910 146 L HN 0.166 nan 8.230 nan 0.000 0.437 147 L N 0.158 121.471 121.223 0.150 0.000 2.056 147 L HA -0.062 4.613 4.340 0.558 0.000 0.207 147 L C 2.547 179.611 176.870 0.323 0.000 1.078 147 L CA 1.959 56.959 54.840 0.268 0.000 0.749 147 L CB -1.568 40.608 42.059 0.195 0.000 0.901 147 L HN 0.176 nan 8.230 nan 0.000 0.433 148 G N -1.602 107.298 108.800 0.167 0.000 2.459 148 G HA2 -0.361 3.934 3.960 0.558 0.000 0.217 148 G HA3 -0.361 3.934 3.960 0.558 0.000 0.217 148 G C 1.536 176.561 174.900 0.208 0.000 1.183 148 G CA 0.877 46.061 45.100 0.140 0.000 0.776 148 G HN 0.380 nan 8.290 nan 0.000 0.552 149 Q N -0.541 119.363 119.800 0.172 0.000 2.124 149 Q HA -0.144 4.531 4.340 0.558 0.000 0.202 149 Q C 2.150 178.274 176.000 0.207 0.000 0.977 149 Q CA 1.520 57.427 55.803 0.173 0.000 0.850 149 Q CB -0.612 28.195 28.738 0.115 0.000 0.901 149 Q HN 0.591 nan 8.270 nan 0.000 0.429 150 Y N -0.801 119.575 120.300 0.126 0.000 2.181 150 Y HA -0.242 4.654 4.550 0.576 0.000 0.288 150 Y C 1.474 177.384 175.900 0.017 0.000 1.146 150 Y CA 1.665 59.795 58.100 0.051 0.000 1.164 150 Y CB -0.364 38.134 38.460 0.063 0.000 0.982 150 Y HN 0.192 nan 8.280 nan 0.000 0.515 151 Y N -1.466 118.877 120.300 0.072 0.000 2.333 151 Y HA -0.252 4.627 4.550 0.549 0.000 0.290 151 Y C 2.285 178.183 175.900 -0.003 0.000 1.144 151 Y CA 1.837 59.995 58.100 0.097 0.000 1.228 151 Y CB -0.829 37.751 38.460 0.201 0.000 0.985 151 Y HN 0.352 nan 8.280 nan 0.000 0.542 152 Y N 0.800 121.127 120.300 0.044 0.000 2.176 152 Y HA -0.124 4.419 4.550 -0.012 0.000 0.291 152 Y C 2.078 177.899 175.900 -0.132 0.000 1.122 152 Y CA 1.699 59.789 58.100 -0.016 0.000 1.128 152 Y CB -0.459 38.000 38.460 -0.002 0.000 1.005 152 Y HN 0.095 nan 8.280 nan 0.000 0.509 153 E N -0.147 119.814 120.200 -0.399 0.000 2.153 153 E HA -0.225 4.459 4.350 0.558 0.000 0.194 153 E C 1.913 178.131 176.600 -0.636 0.000 0.988 153 E CA 1.413 57.514 56.400 -0.497 0.000 0.811 153 E CB -0.060 29.505 29.700 -0.225 0.000 0.746 153 E HN 0.215 nan 8.360 nan 0.000 0.466 154 K N 0.294 120.157 120.400 -0.895 0.000 2.099 154 K HA -0.018 4.637 4.320 0.558 0.000 0.203 154 K C 1.178 177.176 176.600 -1.003 0.000 1.047 154 K CA 1.039 56.624 56.287 -1.169 0.000 0.963 154 K CB 0.042 31.290 32.500 -2.085 0.000 0.759 154 K HN -0.007 nan 8.250 nan 0.000 0.451 155 F N -0.645 119.026 119.950 -0.466 0.000 2.678 155 F HA 0.368 5.224 4.527 0.549 0.000 0.305 155 F C 1.257 176.914 175.800 -0.238 0.000 1.090 155 F CA 0.063 57.880 58.000 -0.305 0.000 1.272 155 F CB 0.675 39.517 39.000 -0.264 0.000 1.060 155 F HN 0.257 nan 8.300 nan 0.000 0.576 156 G N 1.133 109.797 108.800 -0.228 0.000 2.148 156 G HA2 -0.298 3.996 3.960 0.558 0.000 0.254 156 G HA3 -0.298 3.996 3.960 0.558 0.000 0.254 156 G C 0.241 175.188 174.900 0.078 0.000 0.981 156 G CA -0.086 44.879 45.100 -0.224 0.000 0.670 156 G HN 0.324 nan 8.290 nan 0.000 0.528 157 L N 1.365 122.686 121.223 0.163 0.000 2.418 157 L HA 0.246 4.921 4.340 0.558 0.000 0.274 157 L C 0.098 177.148 176.870 0.301 0.000 1.135 157 L CA -0.242 54.731 54.840 0.221 0.000 0.870 157 L CB 0.616 42.828 42.059 0.256 0.000 1.154 157 L HN 0.126 nan 8.230 nan 0.000 0.462 158 D N 4.715 125.230 120.400 0.193 0.000 2.441 158 D HA 0.117 5.092 4.640 0.558 0.000 0.243 158 D C -0.607 175.704 176.300 0.019 0.000 1.257 158 D CA 0.002 54.056 54.000 0.088 0.000 1.027 158 D CB 0.213 41.017 40.800 0.007 0.000 1.084 158 D HN 0.101 nan 8.370 nan 0.000 0.514 159 V N 4.863 124.802 119.914 0.041 0.000 2.435 159 V HA 0.539 4.994 4.120 0.558 0.000 0.290 159 V C 0.501 176.566 176.094 -0.049 0.000 1.030 159 V CA -0.747 61.550 62.300 -0.004 0.000 0.881 159 V CB 1.738 33.589 31.823 0.047 0.000 0.983 159 V HN 0.319 nan 8.190 nan 0.000 0.445 160 R N 2.631 123.079 120.500 -0.086 0.000 2.795 160 R HA 0.867 5.541 4.340 0.558 0.000 0.275 160 R C -0.915 175.330 176.300 -0.092 0.000 0.981 160 R CA -0.650 55.395 56.100 -0.091 0.000 0.917 160 R CB 2.372 32.576 30.300 -0.159 0.000 1.202 160 R HN 0.852 nan 8.270 nan 0.000 0.469 161 S N 1.608 117.282 115.700 -0.043 0.000 2.547 161 S HA 0.628 5.432 4.470 0.558 0.000 0.270 161 S C -0.963 173.640 174.600 0.006 0.000 1.150 161 S CA -1.057 57.103 58.200 -0.067 0.000 0.850 161 S CB 1.523 64.681 63.200 -0.070 0.000 1.118 161 S HN 0.658 nan 8.310 nan 0.000 0.461 162 L N -0.188 120.974 121.223 -0.103 0.000 2.327 162 L HA 0.782 5.457 4.340 0.558 0.000 0.258 162 L C -1.271 175.484 176.870 -0.193 0.000 1.024 162 L CA -1.189 53.613 54.840 -0.064 0.000 0.825 162 L CB 2.076 44.056 42.059 -0.131 0.000 1.386 162 L HN 0.816 nan 8.230 nan 0.000 0.417 163 R N 1.846 122.266 120.500 -0.134 0.000 2.239 163 R HA 0.459 5.134 4.340 0.558 0.000 0.332 163 R C -1.510 174.753 176.300 -0.062 0.000 0.988 163 R CA -0.561 55.457 56.100 -0.137 0.000 0.859 163 R CB 1.025 31.257 30.300 -0.114 0.000 1.148 163 R HN 0.458 nan 8.270 nan 0.000 0.482 164 Y N 4.145 124.410 120.300 -0.057 0.000 2.336 164 Y HA 0.187 5.075 4.550 0.563 0.000 0.331 164 Y C -1.540 174.332 175.900 -0.045 0.000 1.211 164 Y CA -1.902 56.175 58.100 -0.038 0.000 1.346 164 Y CB 0.372 38.821 38.460 -0.018 0.000 1.271 164 Y HN 0.452 nan 8.280 nan 0.000 0.538 165 P HA 0.247 nan 4.420 nan 0.000 0.332 165 P C -0.319 177.024 177.300 0.071 0.000 1.298 165 P CA -0.565 62.580 63.100 0.076 0.000 0.755 165 P CB 0.863 32.603 31.700 0.066 0.000 1.465 166 G N 0.135 108.984 108.800 0.082 0.000 2.398 166 G HA2 0.362 4.657 3.960 0.558 0.000 0.246 166 G HA3 0.362 4.657 3.960 0.558 0.000 0.246 166 G C -0.102 174.833 174.900 0.058 0.000 1.289 166 G CA -0.199 44.962 45.100 0.102 0.000 0.869 166 G HN 0.263 nan 8.290 nan 0.000 0.543 167 I N 2.758 123.336 120.570 0.012 0.000 2.354 167 I HA 0.333 4.837 4.170 0.558 0.000 0.292 167 I C 0.312 176.451 176.117 0.037 0.000 0.989 167 I CA -0.823 60.450 61.300 -0.044 0.000 1.188 167 I CB 1.411 39.278 38.000 -0.222 0.000 1.342 167 I HN 0.285 nan 8.210 nan 0.000 0.457 168 I N 5.858 126.500 120.570 0.121 0.000 2.359 168 I HA 0.435 4.940 4.170 0.558 0.000 0.294 168 I C 0.353 176.553 176.117 0.137 0.000 0.987 168 I CA -0.029 61.389 61.300 0.196 0.000 1.225 168 I CB 1.631 39.833 38.000 0.337 0.000 1.366 168 I HN 0.736 nan 8.210 nan 0.000 0.466 169 S N 4.233 119.975 115.700 0.070 0.000 2.615 169 S HA 0.441 5.246 4.470 0.558 0.000 0.269 169 S C -0.455 174.153 174.600 0.013 0.000 1.161 169 S CA -0.667 57.476 58.200 -0.095 0.000 0.817 169 S CB 1.331 64.378 63.200 -0.255 0.000 1.131 169 S HN 0.705 nan 8.310 nan 0.000 0.467 170 Y N -0.937 119.316 120.300 -0.077 0.000 2.425 170 Y HA 0.544 5.429 4.550 0.559 0.000 0.261 170 Y C 1.472 177.355 175.900 -0.028 0.000 1.084 170 Y CA -0.402 57.677 58.100 -0.035 0.000 1.248 170 Y CB -0.090 38.324 38.460 -0.077 0.000 1.270 170 Y HN 0.499 nan 8.280 nan 0.000 0.524 171 K N 1.601 121.754 120.400 -0.411 0.000 2.062 171 K HA 0.299 4.954 4.320 0.558 0.000 0.205 171 K C 0.500 177.051 176.600 -0.082 0.000 1.051 171 K CA 0.995 57.150 56.287 -0.220 0.000 0.941 171 K CB 0.049 32.326 32.500 -0.372 0.000 0.719 171 K HN 0.291 nan 8.250 nan 0.000 0.440 172 A N 1.770 124.530 122.820 -0.101 0.000 2.355 172 A HA 0.318 4.973 4.320 0.558 0.000 0.317 172 A C -1.240 176.336 177.584 -0.013 0.000 1.094 172 A CA -0.679 51.330 52.037 -0.047 0.000 0.764 172 A CB 0.910 19.867 19.000 -0.072 0.000 1.230 172 A HN 0.092 nan 8.150 nan 0.000 0.448 173 E N 3.486 123.693 120.200 0.012 0.000 2.194 173 E HA 0.347 5.032 4.350 0.558 0.000 0.284 173 E C -2.238 174.367 176.600 0.009 0.000 1.035 173 E CA -1.557 54.855 56.400 0.020 0.000 0.836 173 E CB 0.972 30.667 29.700 -0.009 0.000 1.070 173 E HN 0.499 nan 8.360 nan 0.000 0.401 174 P HA 0.021 nan 4.420 nan 0.000 0.279 174 P C 0.024 177.346 177.300 0.038 0.000 1.239 174 P CA -0.166 62.952 63.100 0.030 0.000 0.789 174 P CB 1.440 33.171 31.700 0.052 0.000 0.933 175 T N -2.102 112.468 114.554 0.026 0.000 3.092 175 T HA 0.316 5.001 4.350 0.558 0.000 0.273 175 T C 1.086 175.795 174.700 0.015 0.000 0.898 175 T CA 0.444 62.559 62.100 0.025 0.000 0.868 175 T CB -0.221 68.656 68.868 0.015 0.000 1.228 175 T HN 0.311 nan 8.240 nan 0.000 0.555 176 A N 0.808 123.632 122.820 0.007 0.000 2.431 176 A HA 0.809 5.464 4.320 0.558 0.000 0.239 176 A C 1.160 178.726 177.584 -0.030 0.000 1.230 176 A CA 0.137 52.170 52.037 -0.007 0.000 0.928 176 A CB -0.164 18.827 19.000 -0.015 0.000 1.006 176 A HN 0.631 nan 8.150 nan 0.000 0.520 177 G N -1.774 107.023 108.800 -0.004 0.000 2.642 177 G HA2 0.430 4.725 3.960 0.558 0.000 0.291 177 G HA3 0.430 4.725 3.960 0.558 0.000 0.291 177 G C 0.534 175.468 174.900 0.057 0.000 1.345 177 G CA 0.565 45.675 45.100 0.016 0.000 1.043 177 G HN 0.012 nan 8.290 nan 0.000 0.528 178 T N -0.539 114.116 114.554 0.168 0.000 3.023 178 T HA 0.031 4.716 4.350 0.558 0.000 0.249 178 T C 2.298 177.257 174.700 0.433 0.000 1.050 178 T CA 1.309 63.532 62.100 0.203 0.000 1.088 178 T CB -0.022 68.913 68.868 0.112 0.000 0.946 178 T HN 0.631 nan 8.240 nan 0.000 0.480 179 T N -0.277 114.521 114.554 0.406 0.000 3.144 179 T HA 0.077 4.761 4.350 0.558 0.000 0.249 179 T C 0.956 175.862 174.700 0.343 0.000 1.089 179 T CA -0.039 62.313 62.100 0.419 0.000 0.989 179 T CB -0.193 68.858 68.868 0.304 0.000 0.992 179 T HN 0.030 nan 8.240 nan 0.000 0.540 180 D N 1.939 122.569 120.400 0.384 0.000 2.190 180 D HA -0.173 4.802 4.640 0.558 0.000 0.200 180 D C 1.584 178.085 176.300 0.334 0.000 0.992 180 D CA 1.486 55.674 54.000 0.314 0.000 0.854 180 D CB -0.591 40.384 40.800 0.292 0.000 0.936 180 D HN 0.783 nan 8.370 nan 0.000 0.462 181 Y N 0.533 121.056 120.300 0.372 0.000 2.241 181 Y HA -0.117 4.767 4.550 0.558 0.000 0.286 181 Y C 2.109 178.105 175.900 0.161 0.000 1.166 181 Y CA 1.131 59.370 58.100 0.232 0.000 1.203 181 Y CB -0.735 37.687 38.460 -0.065 0.000 0.977 181 Y HN -0.055 nan 8.280 nan 0.000 0.529 182 A N 0.248 122.600 122.820 -0.780 0.000 2.125 182 A HA -0.032 4.623 4.320 0.558 0.000 0.219 182 A C 2.156 179.783 177.584 0.071 0.000 1.156 182 A CA 1.795 53.531 52.037 -0.501 0.000 0.671 182 A CB -0.945 17.936 19.000 -0.199 0.000 0.794 182 A HN 0.433 nan 8.150 nan 0.000 0.459 183 V N -0.864 119.130 119.914 0.133 0.000 2.690 183 V HA -0.096 4.359 4.120 0.558 0.000 0.240 183 V C 2.157 178.463 176.094 0.353 0.000 1.078 183 V CA 1.298 63.779 62.300 0.301 0.000 1.102 183 V CB -0.545 31.414 31.823 0.227 0.000 0.800 183 V HN 0.585 nan 8.190 nan 0.000 0.479 184 E N 0.333 120.649 120.200 0.193 0.000 2.130 184 E HA -0.283 4.402 4.350 0.558 0.000 0.196 184 E C 2.140 178.722 176.600 -0.030 0.000 0.998 184 E CA 1.832 58.322 56.400 0.149 0.000 0.806 184 E CB -0.236 29.582 29.700 0.198 0.000 0.738 184 E HN 0.568 nan 8.360 nan 0.000 0.459 185 I N 0.343 120.656 120.570 -0.428 0.000 2.335 185 I HA -0.290 4.215 4.170 0.558 0.000 0.251 185 I C 1.700 177.613 176.117 -0.340 0.000 1.129 185 I CA 1.134 62.025 61.300 -0.681 0.000 1.402 185 I CB 0.018 37.696 38.000 -0.538 0.000 1.069 185 I HN 0.008 nan 8.210 nan 0.000 0.424 186 F N -0.147 119.739 119.950 -0.106 0.000 2.186 186 F HA -0.223 4.639 4.527 0.558 0.000 0.299 186 F C 2.107 177.831 175.800 -0.128 0.000 1.090 186 F CA 1.557 59.468 58.000 -0.148 0.000 1.307 186 F CB -0.821 38.108 39.000 -0.119 0.000 1.019 186 F HN 0.055 nan 8.300 nan 0.000 0.489 187 Y N -1.532 118.827 120.300 0.099 0.000 2.145 187 Y HA -0.280 4.604 4.550 0.558 0.000 0.286 187 Y C 2.333 178.187 175.900 -0.075 0.000 1.145 187 Y CA 1.610 59.722 58.100 0.019 0.000 1.148 187 Y CB -1.190 37.291 38.460 0.035 0.000 0.981 187 Y HN 0.008 nan 8.280 nan 0.000 0.507 188 Y N -1.059 119.283 120.300 0.071 0.000 2.242 188 Y HA -0.197 4.688 4.550 0.558 0.000 0.291 188 Y C 2.495 178.304 175.900 -0.152 0.000 1.137 188 Y CA 0.920 59.047 58.100 0.045 0.000 1.181 188 Y CB -0.939 37.627 38.460 0.178 0.000 0.989 188 Y HN 0.092 nan 8.280 nan 0.000 0.527 189 A N -0.385 122.202 122.820 -0.389 0.000 1.877 189 A HA -0.161 4.494 4.320 0.558 0.000 0.216 189 A C 2.373 179.733 177.584 -0.375 0.000 1.186 189 A CA 2.080 53.555 52.037 -0.937 0.000 0.620 189 A CB -1.231 17.016 19.000 -1.255 0.000 0.822 189 A HN 0.230 nan 8.150 nan 0.000 0.443 190 V N 0.291 120.068 119.914 -0.229 0.000 2.490 190 V HA -0.166 4.288 4.120 0.558 0.000 0.250 190 V C 1.941 177.981 176.094 -0.090 0.000 1.061 190 V CA 1.931 64.146 62.300 -0.140 0.000 1.064 190 V CB -0.525 31.214 31.823 -0.140 0.000 0.670 190 V HN 0.393 nan 8.190 nan 0.000 0.461 191 K N -0.219 120.136 120.400 -0.075 0.000 2.404 191 K HA 0.156 4.811 4.320 0.558 0.000 0.194 191 K C 0.529 177.137 176.600 0.012 0.000 1.023 191 K CA -0.225 56.038 56.287 -0.040 0.000 1.094 191 K CB 0.001 32.460 32.500 -0.068 0.000 0.841 191 K HN 0.244 nan 8.250 nan 0.000 0.523 192 R N 1.326 121.849 120.500 0.039 0.000 3.333 192 R HA -0.173 4.502 4.340 0.558 0.000 0.256 192 R C -0.706 175.706 176.300 0.187 0.000 1.010 192 R CA 0.616 56.797 56.100 0.134 0.000 0.680 192 R CB -2.165 28.191 30.300 0.094 0.000 1.102 192 R HN 0.396 nan 8.270 nan 0.000 0.440 193 E N -0.199 120.154 120.200 0.255 0.000 2.299 193 E HA 0.341 5.026 4.350 0.558 0.000 0.260 193 E C -0.440 176.444 176.600 0.473 0.000 0.944 193 E CA -1.231 55.353 56.400 0.307 0.000 0.815 193 E CB 1.550 31.397 29.700 0.244 0.000 1.252 193 E HN 0.049 nan 8.360 nan 0.000 0.418 194 K N 2.056 122.679 120.400 0.370 0.000 2.284 194 K HA 0.086 4.741 4.320 0.558 0.000 0.287 194 K C -1.319 175.426 176.600 0.241 0.000 1.081 194 K CA -0.222 56.220 56.287 0.259 0.000 0.910 194 K CB 0.280 32.841 32.500 0.102 0.000 1.088 194 K HN 0.409 nan 8.250 nan 0.000 0.478 195 Y N 4.028 124.346 120.300 0.030 0.000 2.335 195 Y HA 0.127 5.012 4.550 0.558 0.000 0.331 195 Y C -0.370 175.317 175.900 -0.356 0.000 1.094 195 Y CA -0.393 57.483 58.100 -0.373 0.000 1.253 195 Y CB 0.797 39.142 38.460 -0.192 0.000 1.203 195 Y HN 0.439 nan 8.280 nan 0.000 0.508 196 K N 7.245 127.002 120.400 -1.072 0.000 2.268 196 K HA 0.344 4.999 4.320 0.558 0.000 0.276 196 K C -1.220 174.660 176.600 -1.201 0.000 1.080 196 K CA -0.476 55.309 56.287 -0.837 0.000 0.910 196 K CB -0.035 32.199 32.500 -0.444 0.000 1.163 196 K HN 0.794 nan 8.250 nan 0.000 0.465 197 C N 6.189 124.899 119.300 -0.983 0.000 2.369 197 C HA 0.286 5.081 4.460 0.558 0.000 0.358 197 C C 1.197 175.981 174.990 -0.344 0.000 1.274 197 C CA -0.729 57.879 59.018 -0.683 0.000 1.935 197 C CB -0.750 26.735 27.740 -0.426 0.000 2.431 197 C HN 0.981 nan 8.230 nan 0.000 0.545 198 Y N 4.144 124.339 120.300 -0.176 0.000 2.511 198 Y HA 0.471 5.355 4.550 0.557 0.000 0.279 198 Y C 0.226 176.050 175.900 -0.126 0.000 1.157 198 Y CA -0.371 57.653 58.100 -0.127 0.000 1.300 198 Y CB -0.622 37.775 38.460 -0.105 0.000 1.052 198 Y HN 0.426 nan 8.280 nan 0.000 0.529 199 L N 1.287 122.258 121.223 -0.419 0.000 2.352 199 L HA 0.728 5.403 4.340 0.558 0.000 0.269 199 L C 0.451 177.215 176.870 -0.176 0.000 1.034 199 L CA -1.383 53.280 54.840 -0.295 0.000 0.806 199 L CB 1.308 43.061 42.059 -0.511 0.000 1.244 199 L HN 0.187 nan 8.230 nan 0.000 0.447 200 A N 2.919 125.647 122.820 -0.153 0.000 2.483 200 A HA 0.236 4.891 4.320 0.558 0.000 0.238 200 A C -1.430 175.969 177.584 -0.308 0.000 1.070 200 A CA -0.922 51.003 52.037 -0.187 0.000 0.770 200 A CB -0.254 18.656 19.000 -0.150 0.000 1.008 200 A HN 0.647 nan 8.150 nan 0.000 0.497 201 P HA -0.149 nan 4.420 nan 0.000 0.219 201 P C 0.533 177.639 177.300 -0.324 0.000 1.146 201 P CA 1.576 64.174 63.100 -0.837 0.000 0.808 201 P CB 0.122 31.029 31.700 -1.323 0.000 0.779 202 N N -0.842 117.723 118.700 -0.224 0.000 2.273 202 N HA 0.055 5.130 4.740 0.558 0.000 0.231 202 N C 0.171 175.651 175.510 -0.050 0.000 1.134 202 N CA -0.340 52.650 53.050 -0.100 0.000 0.856 202 N CB -0.460 37.974 38.487 -0.088 0.000 1.068 202 N HN -0.222 nan 8.380 nan 0.000 0.510 203 R N 1.091 121.552 120.500 -0.065 0.000 2.351 203 R HA 0.388 5.062 4.340 0.558 0.000 0.321 203 R C -0.689 175.634 176.300 0.038 0.000 1.182 203 R CA -0.225 55.858 56.100 -0.028 0.000 1.011 203 R CB -0.621 29.635 30.300 -0.073 0.000 1.048 203 R HN 0.140 nan 8.270 nan 0.000 0.490 204 A N 5.148 128.002 122.820 0.057 0.000 2.409 204 A HA 0.534 5.189 4.320 0.558 0.000 0.262 204 A C -0.718 176.918 177.584 0.085 0.000 1.113 204 A CA -0.274 51.812 52.037 0.082 0.000 0.790 204 A CB 0.293 19.339 19.000 0.076 0.000 1.046 204 A HN 0.703 nan 8.150 nan 0.000 0.496 205 L N 3.497 124.748 121.223 0.048 0.000 2.465 205 L HA 0.511 5.185 4.340 0.558 0.000 0.257 205 L C -2.491 174.354 176.870 -0.043 0.000 0.988 205 L CA -2.100 52.781 54.840 0.068 0.000 0.827 205 L CB 3.231 45.383 42.059 0.155 0.000 1.397 205 L HN 0.498 nan 8.230 nan 0.000 0.410 206 P HA 0.353 nan 4.420 nan 0.000 0.284 206 P C -1.361 175.927 177.300 -0.020 0.000 1.253 206 P CA -0.313 62.791 63.100 0.007 0.000 0.800 206 P CB 1.596 33.326 31.700 0.051 0.000 0.961 207 M N 2.386 121.970 119.600 -0.026 0.000 2.755 207 M HA 0.589 5.403 4.480 0.558 0.000 0.273 207 M C -0.131 176.093 176.300 -0.127 0.000 1.278 207 M CA -0.718 54.598 55.300 0.027 0.000 0.819 207 M CB 2.503 35.188 32.600 0.142 0.000 1.694 207 M HN 0.493 nan 8.290 nan 0.000 0.460 208 M N 0.021 119.612 119.600 -0.015 0.000 2.562 208 M HA 0.503 5.318 4.480 0.558 0.000 0.281 208 M C -2.243 174.153 176.300 0.159 0.000 1.195 208 M CA -0.901 54.331 55.300 -0.113 0.000 0.888 208 M CB 2.438 35.007 32.600 -0.052 0.000 1.731 208 M HN 0.519 nan 8.290 nan 0.000 0.493 209 Y N 2.246 122.571 120.300 0.042 0.000 2.299 209 Y HA 0.365 5.250 4.550 0.558 0.000 0.326 209 Y C 1.176 176.994 175.900 -0.137 0.000 1.164 209 Y CA -0.426 57.669 58.100 -0.007 0.000 1.234 209 Y CB 1.633 40.090 38.460 -0.004 0.000 1.219 209 Y HN 0.983 nan 8.280 nan 0.000 0.497 210 M N 6.529 125.854 119.600 -0.459 0.000 2.089 210 M HA -0.145 4.670 4.480 0.558 0.000 0.257 210 M C -1.363 174.635 176.300 -0.503 0.000 1.071 210 M CA 2.229 57.218 55.300 -0.520 0.000 1.096 210 M CB -1.465 30.766 32.600 -0.616 0.000 1.330 210 M HN 0.532 nan 8.290 nan 0.000 0.403 211 P HA -0.156 nan 4.420 nan 0.000 0.216 211 P C 0.869 178.071 177.300 -0.162 0.000 1.153 211 P CA 1.665 64.514 63.100 -0.418 0.000 0.858 211 P CB -0.267 31.083 31.700 -0.583 0.000 0.789 212 D N -1.139 119.227 120.400 -0.056 0.000 2.183 212 D HA -0.046 4.929 4.640 0.558 0.000 0.203 212 D C 1.976 178.357 176.300 0.137 0.000 0.969 212 D CA 1.231 55.304 54.000 0.121 0.000 0.842 212 D CB -0.471 40.450 40.800 0.203 0.000 0.957 212 D HN 0.062 nan 8.370 nan 0.000 0.484 213 A N 0.837 123.666 122.820 0.015 0.000 1.898 213 A HA -0.101 4.554 4.320 0.558 0.000 0.216 213 A C 2.380 180.006 177.584 0.070 0.000 1.181 213 A CA 0.799 52.872 52.037 0.059 0.000 0.620 213 A CB -0.664 18.142 19.000 -0.322 0.000 0.819 213 A HN 0.170 nan 8.150 nan 0.000 0.442 214 L N -0.730 120.375 121.223 -0.197 0.000 2.027 214 L HA -0.174 4.501 4.340 0.558 0.000 0.206 214 L C 2.635 179.338 176.870 -0.277 0.000 1.074 214 L CA 1.879 56.462 54.840 -0.428 0.000 0.745 214 L CB -0.479 40.965 42.059 -1.025 0.000 0.898 214 L HN 0.435 nan 8.230 nan 0.000 0.433 215 K N 0.446 120.775 120.400 -0.119 0.000 2.063 215 K HA -0.222 4.433 4.320 0.558 0.000 0.208 215 K C 2.137 178.904 176.600 0.280 0.000 1.048 215 K CA 1.510 57.899 56.287 0.170 0.000 0.928 215 K CB -0.101 32.528 32.500 0.215 0.000 0.713 215 K HN 0.280 nan 8.250 nan 0.000 0.442 216 A N 1.089 124.115 122.820 0.344 0.000 1.877 216 A HA -0.159 4.496 4.320 0.558 0.000 0.216 216 A C 2.046 179.777 177.584 0.245 0.000 1.186 216 A CA 1.295 53.635 52.037 0.506 0.000 0.620 216 A CB -0.607 18.740 19.000 0.579 0.000 0.822 216 A HN 0.358 nan 8.150 nan 0.000 0.443 217 L N -0.216 121.117 121.223 0.183 0.000 2.083 217 L HA -0.103 4.572 4.340 0.558 0.000 0.209 217 L C 2.391 179.396 176.870 0.226 0.000 1.083 217 L CA 1.669 56.581 54.840 0.121 0.000 0.752 217 L CB -0.258 41.927 42.059 0.209 0.000 0.899 217 L HN 0.184 nan 8.230 nan 0.000 0.433 218 V N -0.931 119.152 119.914 0.281 0.000 2.591 218 V HA -0.191 4.264 4.120 0.558 0.000 0.249 218 V C 2.080 178.377 176.094 0.339 0.000 1.053 218 V CA 1.469 64.021 62.300 0.419 0.000 1.068 218 V CB -0.667 31.423 31.823 0.445 0.000 0.689 218 V HN 0.382 nan 8.190 nan 0.000 0.462 219 D N 0.130 120.675 120.400 0.241 0.000 2.144 219 D HA -0.123 4.852 4.640 0.558 0.000 0.200 219 D C 1.934 178.198 176.300 -0.060 0.000 0.978 219 D CA 1.003 55.131 54.000 0.213 0.000 0.833 219 D CB -0.171 40.888 40.800 0.432 0.000 0.961 219 D HN 0.355 nan 8.370 nan 0.000 0.470 220 L N 0.016 120.948 121.223 -0.485 0.000 2.056 220 L HA -0.155 4.520 4.340 0.558 0.000 0.207 220 L C 2.180 178.805 176.870 -0.408 0.000 1.078 220 L CA 1.479 55.712 54.840 -1.012 0.000 0.749 220 L CB -0.920 40.373 42.059 -1.276 0.000 0.901 220 L HN 0.030 nan 8.230 nan 0.000 0.433 221 Y N 1.026 121.174 120.300 -0.253 0.000 2.128 221 Y HA -0.238 4.649 4.550 0.562 0.000 0.284 221 Y C 2.205 178.055 175.900 -0.084 0.000 1.154 221 Y CA 2.320 60.329 58.100 -0.151 0.000 1.149 221 Y CB -0.311 38.196 38.460 0.078 0.000 0.976 221 Y HN 0.443 nan 8.280 nan 0.000 0.505 222 E N 0.707 120.823 120.200 -0.139 0.000 2.481 222 E HA 0.185 4.870 4.350 0.558 0.000 0.195 222 E C 0.797 177.320 176.600 -0.129 0.000 1.047 222 E CA 0.184 56.465 56.400 -0.198 0.000 0.867 222 E CB -0.113 29.600 29.700 0.022 0.000 0.858 222 E HN 0.431 nan 8.360 nan 0.000 0.513 223 A N 2.133 124.879 122.820 -0.123 0.000 2.561 223 A HA -0.066 4.589 4.320 0.558 0.000 0.234 223 A C 0.016 177.562 177.584 -0.064 0.000 1.055 223 A CA -0.018 51.985 52.037 -0.058 0.000 0.756 223 A CB 0.202 19.142 19.000 -0.101 0.000 0.986 223 A HN 0.001 nan 8.150 nan 0.000 0.505 224 D N 1.164 121.560 120.400 -0.007 0.000 2.455 224 D HA 0.078 5.052 4.640 0.558 0.000 0.241 224 D C 1.350 177.636 176.300 -0.022 0.000 1.138 224 D CA 0.161 54.152 54.000 -0.014 0.000 0.877 224 D CB 0.604 41.412 40.800 0.013 0.000 1.187 224 D HN 0.557 nan 8.370 nan 0.000 0.451 225 R N 1.228 121.704 120.500 -0.041 0.000 2.115 225 R HA -0.124 4.551 4.340 0.558 0.000 0.230 225 R C 1.349 177.635 176.300 -0.024 0.000 1.111 225 R CA 1.038 57.106 56.100 -0.053 0.000 0.976 225 R CB 0.030 30.297 30.300 -0.056 0.000 0.870 225 R HN 0.523 nan 8.270 nan 0.000 0.445 226 D N 0.470 120.870 120.400 -0.001 0.000 2.350 226 D HA -0.147 4.828 4.640 0.558 0.000 0.216 226 D C 1.038 177.356 176.300 0.031 0.000 0.968 226 D CA 1.017 55.026 54.000 0.015 0.000 0.894 226 D CB 0.049 40.859 40.800 0.017 0.000 0.909 226 D HN 0.082 nan 8.370 nan 0.000 0.520 227 K N -0.100 120.327 120.400 0.044 0.000 2.355 227 K HA 0.206 4.861 4.320 0.558 0.000 0.198 227 K C 0.747 177.417 176.600 0.117 0.000 1.039 227 K CA -0.226 56.106 56.287 0.076 0.000 1.075 227 K CB 1.046 33.598 32.500 0.086 0.000 0.870 227 K HN 0.227 nan 8.250 nan 0.000 0.540 228 L N 2.652 123.931 121.223 0.093 0.000 2.415 228 L HA 0.042 4.716 4.340 0.558 0.000 0.269 228 L C 1.333 178.264 176.870 0.100 0.000 1.244 228 L CA -0.329 54.596 54.840 0.141 0.000 1.113 228 L CB 0.044 42.125 42.059 0.037 0.000 1.352 228 L HN -0.182 nan 8.230 nan 0.000 0.433 229 V N 2.190 122.188 119.914 0.140 0.000 2.331 229 V HA -0.225 4.229 4.120 0.558 0.000 0.242 229 V C 1.958 178.065 176.094 0.023 0.000 1.034 229 V CA 1.204 63.547 62.300 0.072 0.000 1.027 229 V CB -0.071 31.795 31.823 0.072 0.000 0.667 229 V HN 0.639 nan 8.190 nan 0.000 0.457 230 L N -0.420 120.796 121.223 -0.011 0.000 2.027 230 L HA -0.156 4.519 4.340 0.558 0.000 0.206 230 L C 2.407 179.131 176.870 -0.244 0.000 1.074 230 L CA 2.285 56.987 54.840 -0.231 0.000 0.745 230 L CB -0.186 41.513 42.059 -0.600 0.000 0.898 230 L HN 0.487 nan 8.230 nan 0.000 0.433 231 R N -0.975 119.447 120.500 -0.129 0.000 1.706 231 R HA -0.246 4.428 4.340 0.558 0.000 0.091 231 R C -0.061 176.237 176.300 -0.003 0.000 0.932 231 R CA 1.868 57.988 56.100 0.033 0.000 1.944 231 R CB -1.054 29.203 30.300 -0.072 0.000 0.506 231 R HN 0.425 nan 8.270 nan 0.000 0.707 232 N N -0.265 118.342 118.700 -0.155 0.000 2.258 232 N HA 0.404 5.479 4.740 0.558 0.000 0.299 232 N C -0.046 175.352 175.510 -0.186 0.000 1.047 232 N CA 0.565 53.552 53.050 -0.105 0.000 0.814 232 N CB 1.899 40.358 38.487 -0.047 0.000 1.413 232 N HN 0.593 nan 8.380 nan 0.000 0.478 233 G N 1.210 109.940 108.800 -0.115 0.000 2.132 233 G HA2 -0.263 4.032 3.960 0.558 0.000 0.228 233 G HA3 -0.263 4.032 3.960 0.558 0.000 0.228 233 G C -0.646 174.207 174.900 -0.079 0.000 1.000 233 G CA -0.316 44.715 45.100 -0.114 0.000 0.693 233 G HN 0.551 nan 8.290 nan 0.000 0.515 234 Y N 1.302 121.611 120.300 0.014 0.000 2.677 234 Y HA 0.220 5.097 4.550 0.545 0.000 0.335 234 Y C 1.131 177.022 175.900 -0.015 0.000 1.162 234 Y CA -0.277 57.855 58.100 0.053 0.000 1.483 234 Y CB 0.227 38.817 38.460 0.216 0.000 1.209 234 Y HN 0.165 nan 8.280 nan 0.000 0.528 235 N N 2.433 121.213 118.700 0.133 0.000 2.483 235 N HA 0.208 5.283 4.740 0.558 0.000 0.264 235 N C -0.943 174.535 175.510 -0.053 0.000 1.197 235 N CA 0.002 53.096 53.050 0.074 0.000 0.927 235 N CB 1.015 39.562 38.487 0.099 0.000 1.065 235 N HN 0.328 nan 8.380 nan 0.000 0.461 236 V N 1.147 120.998 119.914 -0.105 0.000 2.760 236 V HA 0.652 5.107 4.120 0.558 0.000 0.309 236 V C -0.168 175.899 176.094 -0.045 0.000 1.077 236 V CA -0.339 61.762 62.300 -0.331 0.000 0.910 236 V CB 2.172 33.702 31.823 -0.488 0.000 1.008 236 V HN 0.791 nan 8.190 nan 0.000 0.424 237 T N 3.069 117.684 114.554 0.102 0.000 2.749 237 T HA 0.708 5.392 4.350 0.558 0.000 0.310 237 T C 0.158 174.953 174.700 0.159 0.000 1.496 237 T CA 0.638 62.812 62.100 0.124 0.000 1.006 237 T CB 1.899 70.811 68.868 0.074 0.000 1.457 237 T HN 0.856 nan 8.240 nan 0.000 0.497 238 A N 0.823 123.580 122.820 -0.105 0.000 1.975 238 A HA 0.701 5.356 4.320 0.558 0.000 0.197 238 A C -0.695 176.754 177.584 -0.226 0.000 1.537 238 A CA 0.475 52.343 52.037 -0.282 0.000 0.972 238 A CB 0.276 18.855 19.000 -0.702 0.000 1.019 238 A HN 1.061 nan 8.150 nan 0.000 0.488 239 Y N -3.452 116.945 120.300 0.162 0.000 2.741 239 Y HA 0.701 5.587 4.550 0.560 0.000 0.339 239 Y C -0.774 175.181 175.900 0.091 0.000 1.226 239 Y CA -1.480 56.712 58.100 0.153 0.000 1.072 239 Y CB 0.168 38.760 38.460 0.219 0.000 1.331 239 Y HN -0.164 nan 8.280 nan 0.000 0.453 240 T N 2.787 117.544 114.554 0.338 0.000 2.861 240 T HA 0.789 5.474 4.350 0.558 0.000 0.287 240 T C -1.553 173.280 174.700 0.221 0.000 1.003 240 T CA -0.549 61.637 62.100 0.143 0.000 0.977 240 T CB 1.077 70.010 68.868 0.109 0.000 0.996 240 T HN 0.727 nan 8.240 nan 0.000 0.448 241 F N -0.813 119.262 119.950 0.208 0.000 2.713 241 F HA 0.773 5.636 4.527 0.559 0.000 0.311 241 F C -0.234 175.677 175.800 0.185 0.000 1.141 241 F CA -1.311 56.786 58.000 0.163 0.000 0.939 241 F CB 0.553 39.630 39.000 0.127 0.000 1.325 241 F HN 0.553 nan 8.300 nan 0.000 0.453 242 T N -2.242 112.604 114.554 0.486 0.000 2.936 242 T HA 0.574 5.259 4.350 0.558 0.000 0.282 242 T C -2.489 172.495 174.700 0.473 0.000 1.003 242 T CA -2.215 60.091 62.100 0.344 0.000 1.005 242 T CB 2.036 70.999 68.868 0.158 0.000 1.097 242 T HN 0.399 nan 8.240 nan 0.000 0.532 243 P HA -0.101 nan 4.420 nan 0.000 0.217 243 P C 1.948 179.466 177.300 0.363 0.000 1.150 243 P CA 1.440 64.761 63.100 0.369 0.000 0.832 243 P CB -0.099 31.629 31.700 0.047 0.000 0.787 244 S N -0.479 115.367 115.700 0.244 0.000 2.402 244 S HA -0.173 4.632 4.470 0.558 0.000 0.229 244 S C 1.840 176.588 174.600 0.247 0.000 1.021 244 S CA 1.128 59.480 58.200 0.254 0.000 0.974 244 S CB -1.135 62.112 63.200 0.078 0.000 0.800 244 S HN 0.225 nan 8.310 nan 0.000 0.484 245 E N 0.824 121.138 120.200 0.189 0.000 2.072 245 E HA -0.007 4.678 4.350 0.558 0.000 0.190 245 E C 2.037 178.652 176.600 0.025 0.000 0.982 245 E CA 0.988 57.460 56.400 0.120 0.000 0.803 245 E CB -0.298 29.492 29.700 0.150 0.000 0.755 245 E HN 0.417 nan 8.360 nan 0.000 0.453 246 L N 0.599 121.813 121.223 -0.015 0.000 2.056 246 L HA -0.181 4.494 4.340 0.558 0.000 0.207 246 L C 2.268 179.100 176.870 -0.064 0.000 1.078 246 L CA 1.628 56.318 54.840 -0.250 0.000 0.749 246 L CB -0.660 41.160 42.059 -0.398 0.000 0.901 246 L HN 0.134 nan 8.230 nan 0.000 0.433 247 Y N -0.467 119.841 120.300 0.014 0.000 2.097 247 Y HA -0.294 4.590 4.550 0.558 0.000 0.282 247 Y C 2.916 178.834 175.900 0.031 0.000 1.152 247 Y CA 2.102 60.248 58.100 0.077 0.000 1.136 247 Y CB -0.884 37.622 38.460 0.077 0.000 0.975 247 Y HN 0.323 nan 8.280 nan 0.000 0.498 248 S N -0.150 115.496 115.700 -0.090 0.000 2.359 248 S HA -0.243 4.561 4.470 0.558 0.000 0.224 248 S C 2.014 176.504 174.600 -0.183 0.000 1.035 248 S CA 1.932 60.017 58.200 -0.191 0.000 1.018 248 S CB -0.352 62.840 63.200 -0.014 0.000 0.876 248 S HN 0.612 nan 8.310 nan 0.000 0.448 249 K N 0.330 120.649 120.400 -0.136 0.000 2.057 249 K HA 0.043 4.698 4.320 0.558 0.000 0.206 249 K C 2.054 178.572 176.600 -0.136 0.000 1.050 249 K CA 1.563 57.771 56.287 -0.132 0.000 0.935 249 K CB -0.305 32.103 32.500 -0.153 0.000 0.715 249 K HN 0.435 nan 8.250 nan 0.000 0.439 250 I N 1.254 121.728 120.570 -0.161 0.000 2.286 250 I HA -0.255 4.250 4.170 0.558 0.000 0.248 250 I C 2.332 178.411 176.117 -0.063 0.000 1.115 250 I CA 1.001 62.215 61.300 -0.144 0.000 1.392 250 I CB -0.172 37.680 38.000 -0.246 0.000 1.065 250 I HN 0.092 nan 8.210 nan 0.000 0.418 251 K N 1.032 121.366 120.400 -0.110 0.000 2.152 251 K HA -0.202 4.453 4.320 0.558 0.000 0.206 251 K C 1.792 178.337 176.600 -0.092 0.000 1.048 251 K CA 1.383 57.583 56.287 -0.144 0.000 0.933 251 K CB -0.184 32.052 32.500 -0.440 0.000 0.721 251 K HN 0.484 nan 8.250 nan 0.000 0.447 252 E N -0.196 119.947 120.200 -0.095 0.000 2.265 252 E HA -0.182 4.503 4.350 0.558 0.000 0.196 252 E C 1.904 178.476 176.600 -0.047 0.000 0.996 252 E CA 0.965 57.326 56.400 -0.066 0.000 0.832 252 E CB 0.092 29.754 29.700 -0.064 0.000 0.756 252 E HN 0.121 nan 8.360 nan 0.000 0.491 253 R N -0.141 120.332 120.500 -0.044 0.000 2.123 253 R HA 0.242 4.917 4.340 0.558 0.000 0.209 253 R C 0.682 176.968 176.300 -0.024 0.000 1.078 253 R CA 0.549 56.628 56.100 -0.036 0.000 1.028 253 R CB 0.606 30.882 30.300 -0.040 0.000 0.939 253 R HN -0.015 nan 8.270 nan 0.000 0.463 254 I N 2.776 123.341 120.570 -0.007 0.000 2.555 254 I HA 0.228 4.733 4.170 0.558 0.000 0.275 254 I C -1.802 174.378 176.117 0.105 0.000 1.082 254 I CA -1.805 59.514 61.300 0.031 0.000 1.167 254 I CB 2.232 40.227 38.000 -0.009 0.000 1.312 254 I HN -0.023 nan 8.210 nan 0.000 0.493 255 P HA -0.135 nan 4.420 nan 0.000 0.221 255 P C 0.205 177.544 177.300 0.065 0.000 1.150 255 P CA 1.182 64.300 63.100 0.030 0.000 0.800 255 P CB 0.114 31.816 31.700 0.004 0.000 0.787 256 E N 0.895 121.156 120.200 0.102 0.000 2.261 256 E HA 0.341 5.026 4.350 0.558 0.000 0.308 256 E C -0.092 176.646 176.600 0.230 0.000 1.400 256 E CA -0.383 56.087 56.400 0.117 0.000 1.542 256 E CB -1.290 28.459 29.700 0.083 0.000 1.369 256 E HN 0.332 nan 8.360 nan 0.000 0.493 257 F N -0.608 119.374 119.950 0.053 0.000 2.678 257 F HA 0.538 5.400 4.527 0.558 0.000 0.308 257 F C -1.409 174.514 175.800 0.205 0.000 1.118 257 F CA -0.954 57.110 58.000 0.107 0.000 0.959 257 F CB 1.441 40.491 39.000 0.083 0.000 1.305 257 F HN 0.051 nan 8.300 nan 0.000 0.443 258 E N 4.174 124.293 120.200 -0.134 0.000 2.450 258 E HA 0.735 5.420 4.350 0.558 0.000 0.272 258 E C -1.889 174.546 176.600 -0.274 0.000 0.967 258 E CA -1.126 55.126 56.400 -0.248 0.000 0.818 258 E CB 3.260 32.898 29.700 -0.103 0.000 1.401 258 E HN 0.865 nan 8.360 nan 0.000 0.450 259 I N -0.028 120.220 120.570 -0.537 0.000 2.894 259 I HA 0.330 4.835 4.170 0.558 0.000 0.302 259 I C -1.859 173.873 176.117 -0.642 0.000 1.188 259 I CA -0.611 60.332 61.300 -0.596 0.000 1.014 259 I CB 2.253 39.710 38.000 -0.906 0.000 1.242 259 I HN 0.827 nan 8.210 nan 0.000 0.430 260 E N 4.475 124.257 120.200 -0.695 0.000 2.356 260 E HA 0.401 5.086 4.350 0.558 0.000 0.275 260 E C -2.178 173.960 176.600 -0.770 0.000 0.904 260 E CA -0.740 55.317 56.400 -0.571 0.000 0.757 260 E CB 2.001 31.517 29.700 -0.306 0.000 1.232 260 E HN 0.469 nan 8.360 nan 0.000 0.442 261 Y N 1.144 121.325 120.300 -0.198 0.000 2.334 261 Y HA 0.390 5.275 4.550 0.558 0.000 0.336 261 Y C -0.301 175.512 175.900 -0.145 0.000 0.960 261 Y CA -0.839 57.146 58.100 -0.191 0.000 1.164 261 Y CB 1.928 40.285 38.460 -0.172 0.000 1.155 261 Y HN 0.322 nan 8.280 nan 0.000 0.478 262 K N 3.566 123.942 120.400 -0.041 0.000 2.687 262 K HA 0.254 4.908 4.320 0.558 0.000 0.197 262 K C -0.989 175.614 176.600 0.005 0.000 1.049 262 K CA -0.590 55.682 56.287 -0.025 0.000 1.030 262 K CB 1.036 33.502 32.500 -0.058 0.000 1.261 262 K HN 0.644 nan 8.250 nan 0.000 0.565 263 E N 2.175 122.386 120.200 0.018 0.000 2.414 263 E HA -0.050 4.635 4.350 0.558 0.000 0.263 263 E C 0.043 176.670 176.600 0.044 0.000 1.000 263 E CA 0.550 56.966 56.400 0.028 0.000 0.914 263 E CB 0.460 30.160 29.700 -0.001 0.000 0.948 263 E HN 0.459 nan 8.360 nan 0.000 0.444 264 D N 1.172 121.608 120.400 0.061 0.000 2.784 264 D HA 0.094 5.069 4.640 0.558 0.000 0.256 264 D C 0.687 177.017 176.300 0.050 0.000 1.129 264 D CA -0.798 53.250 54.000 0.080 0.000 1.102 264 D CB -0.468 40.403 40.800 0.117 0.000 1.330 264 D HN 0.393 nan 8.370 nan 0.000 0.626 265 F N -0.212 119.721 119.950 -0.029 0.000 2.236 265 F HA 0.013 4.875 4.527 0.558 0.000 0.302 265 F C 1.947 177.716 175.800 -0.052 0.000 1.073 265 F CA 0.787 58.763 58.000 -0.041 0.000 1.336 265 F CB -0.316 38.655 39.000 -0.047 0.000 1.040 265 F HN 0.017 nan 8.300 nan 0.000 0.507 266 R N 0.393 120.322 120.500 -0.952 0.000 2.148 266 R HA -0.141 4.533 4.340 0.558 0.000 0.227 266 R C 1.708 177.841 176.300 -0.280 0.000 1.103 266 R CA 1.477 57.141 56.100 -0.726 0.000 0.983 266 R CB -0.618 29.237 30.300 -0.742 0.000 0.874 266 R HN 0.395 nan 8.270 nan 0.000 0.451 267 D N 0.556 120.871 120.400 -0.142 0.000 2.178 267 D HA -0.117 4.858 4.640 0.558 0.000 0.202 267 D C 1.432 177.652 176.300 -0.133 0.000 0.974 267 D CA 1.021 54.961 54.000 -0.100 0.000 0.841 267 D CB 0.284 41.052 40.800 -0.055 0.000 0.953 267 D HN -0.090 nan 8.370 nan 0.000 0.478 268 K N 0.132 120.462 120.400 -0.116 0.000 2.155 268 K HA -0.016 4.639 4.320 0.558 0.000 0.203 268 K C 2.223 178.722 176.600 -0.169 0.000 1.052 268 K CA 0.457 56.689 56.287 -0.093 0.000 0.948 268 K CB -0.275 32.213 32.500 -0.020 0.000 0.728 268 K HN 0.365 nan 8.250 nan 0.000 0.448 269 I N 1.051 121.466 120.570 -0.259 0.000 2.163 269 I HA -0.236 4.269 4.170 0.558 0.000 0.240 269 I C 2.404 178.037 176.117 -0.808 0.000 1.081 269 I CA 1.136 62.167 61.300 -0.449 0.000 1.353 269 I CB -0.432 37.290 38.000 -0.463 0.000 1.054 269 I HN 0.028 nan 8.210 nan 0.000 0.407 270 A N 0.810 123.231 122.820 -0.666 0.000 1.940 270 A HA -0.200 4.455 4.320 0.558 0.000 0.219 270 A C 2.489 179.914 177.584 -0.265 0.000 1.176 270 A CA 1.858 53.573 52.037 -0.536 0.000 0.631 270 A CB -0.810 18.066 19.000 -0.207 0.000 0.814 270 A HN 0.460 nan 8.150 nan 0.000 0.446 271 A N -0.337 122.366 122.820 -0.196 0.000 2.070 271 A HA -0.070 4.584 4.320 0.558 0.000 0.220 271 A C 2.245 179.808 177.584 -0.035 0.000 1.159 271 A CA 2.202 54.191 52.037 -0.081 0.000 0.656 271 A CB -1.140 17.820 19.000 -0.067 0.000 0.800 271 A HN 0.820 nan 8.150 nan 0.000 0.453 272 T N -4.951 109.545 114.554 -0.097 0.000 3.100 272 T HA 0.082 4.766 4.350 0.558 0.000 0.253 272 T C 0.237 175.110 174.700 0.289 0.000 1.118 272 T CA -0.281 61.849 62.100 0.050 0.000 1.058 272 T CB -0.240 68.653 68.868 0.041 0.000 0.953 272 T HN 0.369 nan 8.240 nan 0.000 0.515 273 W N 2.653 124.019 121.300 0.110 0.000 2.509 273 W HA 0.539 5.535 4.660 0.562 0.000 0.351 273 W C -2.466 174.105 176.519 0.087 0.000 1.107 273 W CA -3.347 54.084 57.345 0.143 0.000 1.264 273 W CB 0.061 29.623 29.460 0.170 0.000 1.312 273 W HN -0.087 nan 8.180 nan 0.000 0.608 274 P HA 0.102 nan 4.420 nan 0.000 0.274 274 P C 0.085 177.458 177.300 0.122 0.000 1.237 274 P CA 0.238 63.394 63.100 0.094 0.000 0.793 274 P CB 1.511 33.144 31.700 -0.112 0.000 0.977 275 E N 0.074 120.316 120.200 0.070 0.000 2.122 275 E HA 0.007 4.691 4.350 0.558 0.000 0.190 275 E C 0.536 177.171 176.600 0.058 0.000 0.977 275 E CA 0.790 57.234 56.400 0.074 0.000 0.820 275 E CB 0.124 29.859 29.700 0.058 0.000 0.770 275 E HN 0.568 nan 8.360 nan 0.000 0.462 276 S N -0.121 115.598 115.700 0.032 0.000 2.588 276 S HA 0.604 5.408 4.470 0.558 0.000 0.275 276 S C -0.801 173.799 174.600 -0.001 0.000 1.130 276 S CA -1.059 57.160 58.200 0.032 0.000 0.855 276 S CB 1.534 64.760 63.200 0.044 0.000 1.116 276 S HN 0.039 nan 8.310 nan 0.000 0.472 277 L N 1.288 122.521 121.223 0.018 0.000 2.333 277 L HA 0.642 5.317 4.340 0.558 0.000 0.269 277 L C -0.979 175.907 176.870 0.026 0.000 1.010 277 L CA -0.915 53.928 54.840 0.004 0.000 0.818 277 L CB 1.622 43.705 42.059 0.040 0.000 1.306 277 L HN 0.717 nan 8.230 nan 0.000 0.430 278 D N 0.295 120.704 120.400 0.014 0.000 2.329 278 D HA 0.203 5.177 4.640 0.558 0.000 0.232 278 D C 0.327 176.656 176.300 0.047 0.000 1.088 278 D CA -0.345 53.673 54.000 0.031 0.000 0.835 278 D CB 1.577 42.385 40.800 0.013 0.000 1.078 278 D HN 0.501 nan 8.370 nan 0.000 0.495 279 S N 1.547 117.292 115.700 0.076 0.000 2.574 279 S HA 0.088 4.893 4.470 0.558 0.000 0.242 279 S C 1.329 175.978 174.600 0.082 0.000 0.982 279 S CA -0.460 57.789 58.200 0.083 0.000 0.977 279 S CB 0.149 63.455 63.200 0.178 0.000 0.814 279 S HN 0.238 nan 8.310 nan 0.000 0.464 280 S N 2.581 118.315 115.700 0.056 0.000 2.383 280 S HA -0.144 4.661 4.470 0.558 0.000 0.229 280 S C 1.708 176.319 174.600 0.018 0.000 1.030 280 S CA 1.638 59.858 58.200 0.032 0.000 1.002 280 S CB -0.265 62.951 63.200 0.026 0.000 0.829 280 S HN 0.733 nan 8.310 nan 0.000 0.467 281 E N 1.274 121.506 120.200 0.053 0.000 2.077 281 E HA -0.098 4.587 4.350 0.558 0.000 0.193 281 E C 2.372 179.014 176.600 0.070 0.000 0.989 281 E CA 1.057 57.524 56.400 0.111 0.000 0.800 281 E CB -0.278 29.522 29.700 0.167 0.000 0.746 281 E HN 0.521 nan 8.360 nan 0.000 0.452 282 A N 0.727 123.511 122.820 -0.061 0.000 1.902 282 A HA -0.187 4.467 4.320 0.558 0.000 0.217 282 A C 2.324 179.361 177.584 -0.912 0.000 1.181 282 A CA 1.724 53.297 52.037 -0.772 0.000 0.623 282 A CB -0.452 18.079 19.000 -0.781 0.000 0.818 282 A HN 0.128 nan 8.150 nan 0.000 0.443 283 S N -0.104 115.396 115.700 -0.334 0.000 2.368 283 S HA -0.154 4.651 4.470 0.558 0.000 0.224 283 S C 1.970 176.456 174.600 -0.190 0.000 1.029 283 S CA 1.453 59.514 58.200 -0.232 0.000 0.988 283 S CB -0.440 62.706 63.200 -0.090 0.000 0.838 283 S HN 0.784 nan 8.310 nan 0.000 0.462 284 N N 1.154 119.782 118.700 -0.121 0.000 2.216 284 N HA -0.076 4.999 4.740 0.558 0.000 0.183 284 N C 1.515 177.009 175.510 -0.027 0.000 1.017 284 N CA 1.244 54.265 53.050 -0.049 0.000 0.861 284 N CB -0.024 38.461 38.487 -0.003 0.000 0.986 284 N HN 0.443 nan 8.380 nan 0.000 0.428 285 E N -1.534 118.641 120.200 -0.042 0.000 2.250 285 E HA 0.007 4.692 4.350 0.558 0.000 0.192 285 E C 0.225 176.913 176.600 0.146 0.000 0.986 285 E CA 0.604 57.054 56.400 0.084 0.000 0.849 285 E CB 0.055 29.919 29.700 0.273 0.000 0.797 285 E HN 0.658 nan 8.360 nan 0.000 0.482 286 W N -1.324 119.935 121.300 -0.068 0.000 1.686 286 W HA 0.452 5.447 4.660 0.558 0.000 0.263 286 W C 0.339 176.854 176.519 -0.008 0.000 0.860 286 W CA -0.171 57.133 57.345 -0.068 0.000 1.635 286 W CB -0.484 28.883 29.460 -0.154 0.000 0.998 286 W HN 0.119 nan 8.180 nan 0.000 0.464 287 G N 2.353 111.112 108.800 -0.069 0.000 2.160 287 G HA2 -0.376 3.919 3.960 0.558 0.000 0.251 287 G HA3 -0.376 3.919 3.960 0.558 0.000 0.251 287 G C -0.152 174.691 174.900 -0.095 0.000 1.008 287 G CA 0.179 45.249 45.100 -0.050 0.000 0.724 287 G HN 0.391 nan 8.290 nan 0.000 0.514 288 F N 2.475 122.090 119.950 -0.560 0.000 2.623 288 F HA 0.417 5.278 4.527 0.558 0.000 0.386 288 F C 0.678 176.355 175.800 -0.206 0.000 1.068 288 F CA 0.137 57.833 58.000 -0.507 0.000 1.265 288 F CB 0.581 39.007 39.000 -0.957 0.000 1.026 288 F HN 0.807 nan 8.300 nan 0.000 0.568 289 S N 6.813 122.014 115.700 -0.831 0.000 2.550 289 S HA 0.732 5.537 4.470 0.558 0.000 0.270 289 S C -1.445 172.772 174.600 -0.638 0.000 1.145 289 S CA -1.170 56.603 58.200 -0.711 0.000 0.852 289 S CB 1.678 64.711 63.200 -0.279 0.000 1.119 289 S HN 0.545 nan 8.310 nan 0.000 0.465 290 I N 1.767 122.077 120.570 -0.433 0.000 2.441 290 I HA 0.440 4.945 4.170 0.558 0.000 0.295 290 I C 0.780 176.873 176.117 -0.039 0.000 0.994 290 I CA -0.355 60.841 61.300 -0.173 0.000 1.144 290 I CB 1.546 39.476 38.000 -0.116 0.000 1.314 290 I HN 0.973 nan 8.210 nan 0.000 0.445 291 E N 3.962 124.210 120.200 0.080 0.000 2.434 291 E HA 0.069 4.754 4.350 0.558 0.000 0.207 291 E C -0.802 175.749 176.600 -0.082 0.000 0.929 291 E CA 0.403 56.806 56.400 0.004 0.000 1.001 291 E CB 0.639 30.351 29.700 0.019 0.000 1.016 291 E HN 0.427 nan 8.360 nan 0.000 0.502 292 Y N 2.454 122.839 120.300 0.141 0.000 2.402 292 Y HA 0.132 5.016 4.550 0.557 0.000 0.332 292 Y C 0.119 176.175 175.900 0.260 0.000 0.960 292 Y CA -1.651 56.570 58.100 0.202 0.000 1.228 292 Y CB 0.506 39.161 38.460 0.325 0.000 1.120 292 Y HN -0.002 nan 8.280 nan 0.000 0.491 293 D N 0.874 121.445 120.400 0.286 0.000 2.414 293 D HA -0.007 4.967 4.640 0.558 0.000 0.259 293 D C 1.221 177.687 176.300 0.276 0.000 1.269 293 D CA -0.504 53.698 54.000 0.336 0.000 1.028 293 D CB 0.660 41.563 40.800 0.172 0.000 1.093 293 D HN 0.369 nan 8.370 nan 0.000 0.545 294 L N 0.012 121.245 121.223 0.016 0.000 2.012 294 L HA -0.154 4.521 4.340 0.558 0.000 0.210 294 L C 1.510 178.264 176.870 -0.193 0.000 1.073 294 L CA 1.980 56.564 54.840 -0.428 0.000 0.748 294 L CB -0.983 40.770 42.059 -0.510 0.000 0.891 294 L HN 0.347 nan 8.230 nan 0.000 0.431 295 D N -0.599 119.747 120.400 -0.090 0.000 2.104 295 D HA -0.191 4.784 4.640 0.558 0.000 0.194 295 D C 2.346 178.622 176.300 -0.040 0.000 0.994 295 D CA 1.296 55.258 54.000 -0.062 0.000 0.830 295 D CB -0.079 40.701 40.800 -0.034 0.000 0.959 295 D HN 0.357 nan 8.370 nan 0.000 0.452 296 R N -0.145 120.358 120.500 0.004 0.000 2.081 296 R HA -0.105 4.570 4.340 0.558 0.000 0.235 296 R C 2.430 178.746 176.300 0.027 0.000 1.131 296 R CA 1.691 57.819 56.100 0.046 0.000 0.960 296 R CB -0.611 29.733 30.300 0.074 0.000 0.856 296 R HN 0.274 nan 8.270 nan 0.000 0.436 297 T N -0.279 114.229 114.554 -0.076 0.000 2.904 297 T HA -0.035 4.650 4.350 0.558 0.000 0.267 297 T C 1.954 176.384 174.700 -0.449 0.000 1.059 297 T CA 0.770 62.544 62.100 -0.544 0.000 1.137 297 T CB -0.120 68.289 68.868 -0.765 0.000 0.879 297 T HN 0.121 nan 8.240 nan 0.000 0.467 298 I N 1.512 121.965 120.570 -0.196 0.000 2.179 298 I HA -0.141 4.364 4.170 0.558 0.000 0.242 298 I C 2.461 178.558 176.117 -0.033 0.000 1.088 298 I CA 1.739 63.031 61.300 -0.013 0.000 1.357 298 I CB -0.351 37.660 38.000 0.017 0.000 1.051 298 I HN 0.267 nan 8.210 nan 0.000 0.409 299 D N 0.319 120.686 120.400 -0.054 0.000 2.178 299 D HA -0.201 4.774 4.640 0.558 0.000 0.202 299 D C 1.681 177.939 176.300 -0.070 0.000 0.974 299 D CA 1.377 55.349 54.000 -0.046 0.000 0.841 299 D CB -0.271 40.510 40.800 -0.032 0.000 0.953 299 D HN 0.352 nan 8.370 nan 0.000 0.478 300 D N -0.454 119.910 120.400 -0.059 0.000 2.149 300 D HA -0.088 4.887 4.640 0.558 0.000 0.201 300 D C 2.085 178.361 176.300 -0.041 0.000 0.972 300 D CA 0.668 54.689 54.000 0.034 0.000 0.835 300 D CB 0.157 41.098 40.800 0.235 0.000 0.966 300 D HN -0.092 nan 8.370 nan 0.000 0.476 301 M N -0.001 119.450 119.600 -0.249 0.000 2.132 301 M HA -0.077 4.738 4.480 0.558 0.000 0.263 301 M C 2.298 178.375 176.300 -0.371 0.000 1.065 301 M CA 0.977 56.003 55.300 -0.456 0.000 1.122 301 M CB -0.711 31.126 32.600 -1.271 0.000 1.365 301 M HN 0.207 nan 8.290 nan 0.000 0.411 302 I N 0.155 120.601 120.570 -0.207 0.000 2.208 302 I HA -0.321 4.183 4.170 0.558 0.000 0.245 302 I C 2.139 178.156 176.117 -0.167 0.000 1.097 302 I CA 1.558 62.811 61.300 -0.078 0.000 1.363 302 I CB -0.506 37.492 38.000 -0.005 0.000 1.051 302 I HN 0.285 nan 8.210 nan 0.000 0.413 303 D N 0.329 120.602 120.400 -0.210 0.000 2.092 303 D HA -0.244 4.731 4.640 0.558 0.000 0.193 303 D C 2.261 178.314 176.300 -0.411 0.000 0.994 303 D CA 1.702 55.521 54.000 -0.301 0.000 0.828 303 D CB -0.038 40.548 40.800 -0.357 0.000 0.963 303 D HN 0.326 nan 8.370 nan 0.000 0.450 304 H N -0.576 118.257 119.070 -0.395 0.000 2.395 304 H HA -0.028 4.863 4.556 0.558 0.000 0.299 304 H C 2.067 177.149 175.328 -0.411 0.000 1.070 304 H CA 0.757 56.473 56.048 -0.554 0.000 1.356 304 H CB 0.116 29.089 29.762 -1.314 0.000 1.401 304 H HN 0.260 nan 8.280 nan 0.000 0.524 305 I N 0.412 120.819 120.570 -0.272 0.000 2.439 305 I HA -0.149 4.355 4.170 0.558 0.000 0.251 305 I C 2.312 178.277 176.117 -0.254 0.000 1.139 305 I CA 0.722 61.833 61.300 -0.314 0.000 1.438 305 I CB -0.840 36.917 38.000 -0.404 0.000 1.085 305 I HN 0.046 nan 8.210 nan 0.000 0.427 306 S N 0.910 116.486 115.700 -0.206 0.000 2.382 306 S HA -0.202 4.603 4.470 0.558 0.000 0.228 306 S C 1.814 176.334 174.600 -0.133 0.000 1.027 306 S CA 1.614 59.720 58.200 -0.157 0.000 0.991 306 S CB -0.176 62.940 63.200 -0.141 0.000 0.823 306 S HN 0.671 nan 8.310 nan 0.000 0.469 307 E N 1.858 121.970 120.200 -0.146 0.000 2.107 307 E HA -0.117 4.568 4.350 0.558 0.000 0.191 307 E C 1.968 178.527 176.600 -0.069 0.000 0.982 307 E CA 1.092 57.429 56.400 -0.105 0.000 0.809 307 E CB -0.284 29.346 29.700 -0.116 0.000 0.756 307 E HN 0.409 nan 8.360 nan 0.000 0.459 308 K N 1.006 121.362 120.400 -0.073 0.000 2.097 308 K HA -0.091 4.564 4.320 0.558 0.000 0.206 308 K C 1.836 178.421 176.600 -0.025 0.000 1.049 308 K CA 1.327 57.596 56.287 -0.029 0.000 0.933 308 K CB -0.067 32.422 32.500 -0.019 0.000 0.717 308 K HN 0.257 nan 8.250 nan 0.000 0.442 309 L N 0.224 121.409 121.223 -0.063 0.000 2.592 309 L HA 0.174 4.848 4.340 0.558 0.000 0.227 309 L C 0.785 177.634 176.870 -0.034 0.000 1.127 309 L CA 0.320 55.137 54.840 -0.038 0.000 0.884 309 L CB 0.079 42.099 42.059 -0.065 0.000 1.065 309 L HN 0.547 nan 8.230 nan 0.000 0.457 310 G N 1.021 109.797 108.800 -0.040 0.000 2.246 310 G HA2 -0.244 4.051 3.960 0.558 0.000 0.273 310 G HA3 -0.244 4.051 3.960 0.558 0.000 0.273 310 G C 0.274 175.150 174.900 -0.039 0.000 1.055 310 G CA -0.022 45.057 45.100 -0.034 0.000 0.851 310 G HN 0.171 nan 8.290 nan 0.000 0.500 311 I N 0.000 120.537 120.570 -0.054 0.000 2.984 311 I HA 0.000 4.505 4.170 0.558 0.000 0.288 311 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 311 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494