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 2ger_1_B DATA FIRST_RESID -1 DATA SEQUENCE RAMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKXTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.293 176.300 -0.011 0.000 0.893 -1 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 -1 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 0 A N 0.595 123.409 122.820 -0.011 0.000 2.513 0 A HA 0.891 5.229 4.320 0.030 0.000 0.296 0 A C -0.440 177.143 177.584 -0.001 0.000 1.052 0 A CA 0.101 52.136 52.037 -0.004 0.000 0.714 0 A CB 0.869 19.870 19.000 0.003 0.000 1.279 0 A HN 1.676 nan 8.150 nan 0.000 0.397 1 M N 0.321 119.924 119.600 0.005 0.000 3.079 1 M HA 0.866 5.364 4.480 0.030 0.000 0.511 1 M C -0.420 175.903 176.300 0.038 0.000 2.111 1 M CA -0.119 55.190 55.300 0.016 0.000 0.709 1 M CB 0.959 33.560 32.600 0.002 0.000 3.733 1 M HN 1.331 nan 8.290 nan 0.000 0.466 2 S N -1.038 114.694 115.700 0.053 0.000 2.757 2 S HA 0.908 5.395 4.470 0.030 0.000 0.285 2 S C -2.080 172.585 174.600 0.108 0.000 1.196 2 S CA -0.393 57.861 58.200 0.091 0.000 0.856 2 S CB 2.104 65.374 63.200 0.116 0.000 1.212 2 S HN 0.936 nan 8.310 nan 0.000 0.516 3 V N 0.452 120.465 119.914 0.166 0.000 3.000 3 V HA 0.588 4.726 4.120 0.030 0.000 0.300 3 V C 0.221 176.453 176.094 0.231 0.000 1.251 3 V CA -0.282 62.137 62.300 0.198 0.000 0.972 3 V CB 1.892 33.902 31.823 0.313 0.000 1.065 3 V HN 1.147 nan 8.190 nan 0.000 0.431 4 G N 2.136 111.026 108.800 0.150 0.000 2.770 4 G HA2 0.406 4.384 3.960 0.030 0.000 0.307 4 G HA3 0.406 4.384 3.960 0.030 0.000 0.307 4 G C -0.498 174.509 174.900 0.180 0.000 0.863 4 G CA -0.052 45.135 45.100 0.145 0.000 1.595 4 G HN 0.473 nan 8.290 nan 0.000 0.496 5 F N 2.939 123.000 119.950 0.186 0.000 2.640 5 F HA 0.295 4.838 4.527 0.027 0.000 0.354 5 F C 1.742 177.612 175.800 0.118 0.000 1.213 5 F CA -0.750 57.357 58.000 0.178 0.000 1.314 5 F CB 0.326 39.416 39.000 0.151 0.000 1.679 5 F HN 0.421 nan 8.300 nan 0.000 0.622 6 I N 0.759 121.460 120.570 0.219 0.000 3.010 6 I HA -0.127 4.061 4.170 0.030 0.000 0.271 6 I C 1.550 177.754 176.117 0.145 0.000 1.293 6 I CA 0.703 62.091 61.300 0.146 0.000 1.452 6 I CB -0.479 37.566 38.000 0.075 0.000 1.082 6 I HN 0.412 nan 8.210 nan 0.000 0.484 7 G N 1.376 110.306 108.800 0.216 0.000 3.039 7 G HA2 0.636 4.613 3.960 0.030 0.000 0.329 7 G HA3 0.636 4.613 3.960 0.030 0.000 0.329 7 G C -0.416 174.632 174.900 0.248 0.000 1.361 7 G CA -0.304 44.910 45.100 0.189 0.000 1.088 7 G HN 0.189 nan 8.290 nan 0.000 0.501 8 A N 1.567 124.474 122.820 0.146 0.000 2.279 8 A HA 0.878 5.216 4.320 0.030 0.000 0.306 8 A C 1.036 178.646 177.584 0.043 0.000 1.300 8 A CA 0.460 52.541 52.037 0.073 0.000 0.925 8 A CB 0.684 19.699 19.000 0.025 0.000 1.152 8 A HN 1.720 nan 8.150 nan 0.000 0.544 9 G N 1.460 110.291 108.800 0.052 0.000 2.123 9 G HA2 0.044 4.021 3.960 0.030 0.000 0.100 9 G HA3 0.044 4.021 3.960 0.030 0.000 0.100 9 G C 0.654 175.633 174.900 0.132 0.000 1.023 9 G CA 0.338 45.475 45.100 0.063 0.000 1.101 9 G HN 0.534 nan 8.290 nan 0.000 0.331 10 Q N 0.683 120.551 119.800 0.114 0.000 1.143 10 Q HA 0.355 4.712 4.340 0.030 0.000 0.739 10 Q C 2.673 178.738 176.000 0.109 0.000 0.893 10 Q CA 1.367 57.233 55.803 0.105 0.000 0.896 10 Q CB -0.919 27.861 28.738 0.070 0.000 1.022 10 Q HN 0.460 nan 8.270 nan 0.000 0.286 11 L N 0.418 121.700 121.223 0.099 0.000 2.270 11 L HA -0.275 4.083 4.340 0.030 0.000 0.217 11 L C 2.105 179.099 176.870 0.206 0.000 1.107 11 L CA 1.031 55.940 54.840 0.115 0.000 0.772 11 L CB -1.026 41.099 42.059 0.110 0.000 0.902 11 L HN 0.326 nan 8.230 nan 0.000 0.439 12 A N 0.729 123.678 122.820 0.215 0.000 1.834 12 A HA -0.277 4.060 4.320 0.030 0.000 0.216 12 A C 2.286 179.760 177.584 -0.184 0.000 1.203 12 A CA 1.743 53.751 52.037 -0.047 0.000 0.621 12 A CB -1.151 17.852 19.000 0.004 0.000 0.841 12 A HN 0.417 nan 8.150 nan 0.000 0.446 13 F N 0.550 120.385 119.950 -0.191 0.000 2.115 13 F HA -0.296 4.252 4.527 0.036 0.000 0.300 13 F C 2.624 178.310 175.800 -0.189 0.000 1.092 13 F CA 1.098 58.995 58.000 -0.172 0.000 1.245 13 F CB -0.087 38.855 39.000 -0.096 0.000 0.995 13 F HN 0.335 nan 8.300 nan 0.000 0.481 14 A N 0.443 123.240 122.820 -0.040 0.000 1.877 14 A HA -0.165 4.173 4.320 0.030 0.000 0.216 14 A C 1.863 179.291 177.584 -0.260 0.000 1.186 14 A CA 1.710 53.636 52.037 -0.186 0.000 0.620 14 A CB -0.929 18.000 19.000 -0.118 0.000 0.822 14 A HN 0.474 nan 8.150 nan 0.000 0.443 15 L N -1.013 120.072 121.223 -0.230 0.000 2.567 15 L HA 0.200 4.558 4.340 0.030 0.000 0.225 15 L C 2.530 179.090 176.870 -0.517 0.000 1.119 15 L CA 0.468 55.023 54.840 -0.474 0.000 0.871 15 L CB -0.302 41.851 42.059 0.156 0.000 1.036 15 L HN 0.382 nan 8.230 nan 0.000 0.459 16 A N 0.724 123.309 122.820 -0.392 0.000 1.839 16 A HA -0.210 4.128 4.320 0.030 0.000 0.213 16 A C 2.190 179.671 177.584 -0.172 0.000 1.274 16 A CA 1.494 53.358 52.037 -0.288 0.000 0.608 16 A CB -0.565 18.332 19.000 -0.172 0.000 0.920 16 A HN 0.261 nan 8.150 nan 0.000 0.465 17 K N 0.100 120.440 120.400 -0.100 0.000 2.442 17 K HA -0.089 4.249 4.320 0.030 0.000 0.200 17 K C 0.904 177.390 176.600 -0.189 0.000 1.045 17 K CA 0.675 56.905 56.287 -0.096 0.000 0.937 17 K CB -0.617 31.832 32.500 -0.085 0.000 0.757 17 K HN 0.511 nan 8.250 nan 0.000 0.474 18 G N 0.486 109.059 108.800 -0.378 0.000 2.507 18 G HA2 0.246 4.223 3.960 0.030 0.000 0.271 18 G HA3 0.246 4.223 3.960 0.030 0.000 0.271 18 G C -0.132 174.416 174.900 -0.587 0.000 1.189 18 G CA -0.332 44.422 45.100 -0.577 0.000 0.859 18 G HN 0.388 nan 8.290 nan 0.000 0.542 19 F N -0.387 119.567 119.950 0.006 0.000 2.806 19 F HA -0.279 4.265 4.527 0.029 0.000 0.214 19 F C 1.129 176.938 175.800 0.014 0.000 1.045 19 F CA 0.174 58.184 58.000 0.017 0.000 0.810 19 F CB -2.823 36.197 39.000 0.033 0.000 0.651 19 F HN 0.627 nan 8.300 nan 0.000 0.832 20 T N -2.163 112.502 114.554 0.186 0.000 3.219 20 T HA 0.455 4.822 4.350 0.030 0.000 0.197 20 T C 1.846 176.604 174.700 0.098 0.000 0.844 20 T CA 0.814 62.992 62.100 0.130 0.000 2.320 20 T CB -0.740 68.149 68.868 0.034 0.000 1.777 20 T HN 0.639 nan 8.240 nan 0.000 0.406 21 A N 0.846 123.696 122.820 0.050 0.000 2.169 21 A HA 0.624 4.961 4.320 0.030 0.000 0.212 21 A C 2.566 180.179 177.584 0.049 0.000 1.153 21 A CA 1.088 53.148 52.037 0.039 0.000 0.756 21 A CB -1.278 17.732 19.000 0.018 0.000 0.813 21 A HN 0.886 nan 8.150 nan 0.000 0.471 22 A N -0.527 122.329 122.820 0.061 0.000 1.997 22 A HA 0.298 4.635 4.320 0.030 0.000 0.221 22 A C 1.368 179.000 177.584 0.080 0.000 1.172 22 A CA 1.836 53.912 52.037 0.064 0.000 0.645 22 A CB -0.606 18.436 19.000 0.071 0.000 0.813 22 A HN 1.703 nan 8.150 nan 0.000 0.454 23 G N -5.041 103.819 108.800 0.101 0.000 2.361 23 G HA2 0.471 4.448 3.960 0.030 0.000 0.299 23 G HA3 0.471 4.448 3.960 0.030 0.000 0.299 23 G C 0.221 175.163 174.900 0.071 0.000 1.544 23 G CA 0.033 45.182 45.100 0.081 0.000 0.860 23 G HN 0.987 nan 8.290 nan 0.000 0.610 24 V N -0.093 119.843 119.914 0.037 0.000 0.612 24 V HA -0.378 3.759 4.120 0.030 0.000 0.092 24 V C 1.959 178.060 176.094 0.012 0.000 1.656 24 V CA 2.481 64.788 62.300 0.013 0.000 3.336 24 V CB -1.833 29.981 31.823 -0.014 0.000 0.614 24 V HN 0.876 nan 8.190 nan 0.000 0.629 25 L N -0.220 121.008 121.223 0.007 0.000 2.468 25 L HA 0.536 4.894 4.340 0.030 0.000 0.253 25 L C 0.260 177.158 176.870 0.048 0.000 1.237 25 L CA 0.574 55.426 54.840 0.019 0.000 0.823 25 L CB 0.188 42.245 42.059 -0.004 0.000 1.124 25 L HN 0.638 nan 8.230 nan 0.000 0.504 26 A N -0.380 122.469 122.820 0.048 0.000 2.427 26 A HA 0.623 4.961 4.320 0.030 0.000 0.298 26 A C 0.464 178.057 177.584 0.016 0.000 1.036 26 A CA 0.006 52.060 52.037 0.029 0.000 0.701 26 A CB 1.468 20.485 19.000 0.028 0.000 1.250 26 A HN 0.820 nan 8.150 nan 0.000 0.412 27 A N 0.896 123.682 122.820 -0.056 0.000 2.023 27 A HA -0.254 4.083 4.320 0.030 0.000 0.223 27 A C 1.524 179.051 177.584 -0.095 0.000 1.180 27 A CA 2.697 54.658 52.037 -0.127 0.000 0.659 27 A CB -0.969 17.860 19.000 -0.284 0.000 0.817 27 A HN 0.996 nan 8.150 nan 0.000 0.466 28 H N -1.854 117.230 119.070 0.024 0.000 2.516 28 H HA 0.167 4.743 4.556 0.032 0.000 0.284 28 H C 1.189 176.519 175.328 0.003 0.000 0.999 28 H CA 0.312 56.365 56.048 0.008 0.000 1.303 28 H CB 0.174 29.933 29.762 -0.005 0.000 1.452 28 H HN 0.337 nan 8.280 nan 0.000 0.530 29 K N 1.195 121.670 120.400 0.126 0.000 2.720 29 K HA 0.049 4.387 4.320 0.030 0.000 0.206 29 K C -0.763 175.886 176.600 0.083 0.000 1.000 29 K CA 0.549 56.878 56.287 0.071 0.000 1.067 29 K CB -0.177 32.356 32.500 0.055 0.000 0.861 29 K HN 0.283 nan 8.250 nan 0.000 0.492 30 I N -0.665 119.971 120.570 0.110 0.000 2.842 30 I HA 0.214 4.402 4.170 0.030 0.000 0.297 30 I C -0.966 175.243 176.117 0.153 0.000 1.380 30 I CA -0.697 60.691 61.300 0.146 0.000 1.018 30 I CB 2.092 40.205 38.000 0.188 0.000 1.311 30 I HN -0.094 nan 8.210 nan 0.000 0.439 31 M N 3.647 123.351 119.600 0.174 0.000 2.537 31 M HA 0.863 5.361 4.480 0.030 0.000 0.324 31 M C -0.866 175.550 176.300 0.194 0.000 1.187 31 M CA -0.400 54.997 55.300 0.161 0.000 0.993 31 M CB 1.885 34.575 32.600 0.151 0.000 1.666 31 M HN 0.792 nan 8.290 nan 0.000 0.461 32 A N 1.990 124.901 122.820 0.153 0.000 2.299 32 A HA 0.760 5.098 4.320 0.030 0.000 0.332 32 A C -1.013 176.654 177.584 0.138 0.000 1.131 32 A CA -0.598 51.535 52.037 0.161 0.000 0.844 32 A CB 1.545 20.588 19.000 0.071 0.000 1.251 32 A HN 0.704 nan 8.150 nan 0.000 0.486 33 S N 0.330 116.117 115.700 0.145 0.000 2.707 33 S HA 0.523 5.011 4.470 0.030 0.000 0.303 33 S C -0.530 174.118 174.600 0.080 0.000 1.132 33 S CA -0.095 58.170 58.200 0.108 0.000 1.046 33 S CB 0.563 63.833 63.200 0.117 0.000 1.004 33 S HN 1.514 nan 8.310 nan 0.000 0.483 34 S N 5.285 121.010 115.700 0.042 0.000 2.423 34 S HA 0.458 4.946 4.470 0.030 0.000 0.317 34 S C -2.233 172.370 174.600 0.005 0.000 1.065 34 S CA -1.286 56.925 58.200 0.019 0.000 1.111 34 S CB 0.986 64.183 63.200 -0.006 0.000 0.968 34 S HN 0.625 nan 8.310 nan 0.000 0.474 35 P HA 0.185 nan 4.420 nan 0.000 0.262 35 P C -0.240 177.058 177.300 -0.002 0.000 1.647 35 P CA 0.602 63.710 63.100 0.013 0.000 0.865 35 P CB -0.183 31.536 31.700 0.031 0.000 1.834 36 D N -0.305 120.084 120.400 -0.020 0.000 5.307 36 D HA 0.065 4.722 4.640 0.030 0.000 0.301 36 D C -0.923 175.356 176.300 -0.035 0.000 1.916 36 D CA -0.076 53.908 54.000 -0.027 0.000 0.900 36 D CB -0.326 40.465 40.800 -0.015 0.000 2.375 36 D HN 0.017 nan 8.370 nan 0.000 0.561 37 M N 2.248 121.831 119.600 -0.029 0.000 5.945 37 M HA 0.198 4.696 4.480 0.030 0.000 0.697 37 M C -2.035 174.246 176.300 -0.032 0.000 2.494 37 M CA -0.376 54.904 55.300 -0.032 0.000 0.168 37 M CB -0.001 32.580 32.600 -0.032 0.000 2.124 37 M HN 0.108 nan 8.290 nan 0.000 0.743 38 D N 1.049 121.429 120.400 -0.033 0.000 2.487 38 D HA 0.082 4.739 4.640 0.030 0.000 0.243 38 D C 0.796 177.066 176.300 -0.049 0.000 1.154 38 D CA 0.236 54.214 54.000 -0.036 0.000 0.876 38 D CB 1.022 41.801 40.800 -0.035 0.000 1.161 38 D HN 0.568 nan 8.370 nan 0.000 0.478 39 L N 3.854 125.053 121.223 -0.040 0.000 2.591 39 L HA 0.248 4.606 4.340 0.030 0.000 0.228 39 L C 1.610 178.450 176.870 -0.051 0.000 1.133 39 L CA 0.917 55.731 54.840 -0.043 0.000 0.880 39 L CB -0.152 41.890 42.059 -0.028 0.000 1.033 39 L HN 0.530 nan 8.230 nan 0.000 0.450 40 A N -2.485 120.302 122.820 -0.054 0.000 2.035 40 A HA 0.184 4.521 4.320 0.030 0.000 0.208 40 A C 1.873 179.387 177.584 -0.117 0.000 1.206 40 A CA 1.218 53.225 52.037 -0.050 0.000 0.773 40 A CB 0.036 19.030 19.000 -0.009 0.000 0.878 40 A HN 0.366 nan 8.150 nan 0.000 0.469 41 T N -2.118 112.331 114.554 -0.174 0.000 3.250 41 T HA 0.104 4.472 4.350 0.030 0.000 0.265 41 T C 1.702 176.186 174.700 -0.360 0.000 0.973 41 T CA 0.805 62.668 62.100 -0.395 0.000 1.040 41 T CB -0.175 68.528 68.868 -0.276 0.000 1.167 41 T HN -0.029 nan 8.240 nan 0.000 0.471 42 V N 2.169 121.966 119.914 -0.195 0.000 2.237 42 V HA -0.102 4.036 4.120 0.030 0.000 0.245 42 V C 2.005 178.021 176.094 -0.131 0.000 1.046 42 V CA 1.849 64.064 62.300 -0.141 0.000 1.007 42 V CB -0.474 31.303 31.823 -0.076 0.000 0.638 42 V HN 0.377 nan 8.190 nan 0.000 0.445 43 S N -0.453 115.182 115.700 -0.108 0.000 2.840 43 S HA 0.406 4.893 4.470 0.030 0.000 0.235 43 S C 1.029 175.563 174.600 -0.109 0.000 0.968 43 S CA 0.587 58.736 58.200 -0.086 0.000 1.026 43 S CB 0.147 63.312 63.200 -0.059 0.000 0.788 43 S HN 0.596 nan 8.310 nan 0.000 0.487 44 A N -0.170 122.545 122.820 -0.175 0.000 2.548 44 A HA 0.457 4.795 4.320 0.030 0.000 0.236 44 A C 1.311 178.728 177.584 -0.280 0.000 1.246 44 A CA -0.150 51.755 52.037 -0.220 0.000 0.993 44 A CB 0.231 19.052 19.000 -0.298 0.000 1.209 44 A HN 0.451 nan 8.150 nan 0.000 0.570 45 L N -0.909 120.164 121.223 -0.249 0.000 2.286 45 L HA 0.069 4.427 4.340 0.030 0.000 0.203 45 L C 2.483 179.287 176.870 -0.110 0.000 1.068 45 L CA 0.379 55.089 54.840 -0.217 0.000 0.811 45 L CB -0.452 41.484 42.059 -0.205 0.000 0.989 45 L HN 0.317 nan 8.230 nan 0.000 0.467 46 R N 1.615 122.068 120.500 -0.078 0.000 2.134 46 R HA -0.199 4.159 4.340 0.030 0.000 0.248 46 R C 1.088 177.377 176.300 -0.019 0.000 1.143 46 R CA 1.609 57.690 56.100 -0.031 0.000 0.957 46 R CB -0.550 29.734 30.300 -0.026 0.000 0.867 46 R HN 0.385 nan 8.270 nan 0.000 0.441 47 K N 0.706 121.081 120.400 -0.043 0.000 2.737 47 K HA 0.121 4.458 4.320 0.030 0.000 0.251 47 K C 0.381 176.957 176.600 -0.041 0.000 1.280 47 K CA 0.356 56.625 56.287 -0.031 0.000 1.219 47 K CB 0.341 32.819 32.500 -0.037 0.000 1.587 47 K HN 0.171 nan 8.250 nan 0.000 0.279 48 M N 0.403 119.983 119.600 -0.033 0.000 2.346 48 M HA 0.131 4.628 4.480 0.030 0.000 0.417 48 M C 0.310 176.569 176.300 -0.068 0.000 1.015 48 M CA -0.020 55.253 55.300 -0.045 0.000 0.968 48 M CB 1.581 34.143 32.600 -0.064 0.000 1.859 48 M HN 0.762 nan 8.290 nan 0.000 0.623 49 G N 2.090 110.869 108.800 -0.035 0.000 2.246 49 G HA2 -0.183 3.794 3.960 0.030 0.000 0.273 49 G HA3 -0.183 3.794 3.960 0.030 0.000 0.273 49 G C -0.457 174.333 174.900 -0.183 0.000 1.055 49 G CA 0.336 45.344 45.100 -0.153 0.000 0.851 49 G HN 0.365 nan 8.290 nan 0.000 0.500 50 V N -0.621 119.320 119.914 0.046 0.000 3.007 50 V HA 0.640 4.778 4.120 0.030 0.000 0.311 50 V C 0.102 176.254 176.094 0.097 0.000 1.120 50 V CA -1.565 60.779 62.300 0.073 0.000 0.980 50 V CB 2.111 33.924 31.823 -0.017 0.000 1.033 50 V HN 0.212 nan 8.190 nan 0.000 0.429 54 P HA -0.065 nan 4.420 nan 0.000 0.236 54 P C -0.190 176.925 177.300 -0.308 0.000 1.172 54 P CA 0.477 63.453 63.100 -0.207 0.000 0.759 54 P CB -0.016 31.518 31.700 -0.278 0.000 0.843 55 H N 0.700 119.797 119.070 0.044 0.000 2.581 55 H HA 0.210 4.783 4.556 0.029 0.000 0.308 55 H C 1.188 176.548 175.328 0.053 0.000 1.040 55 H CA -0.598 55.479 56.048 0.047 0.000 1.231 55 H CB 0.807 30.596 29.762 0.044 0.000 1.396 55 H HN 0.002 nan 8.280 nan 0.000 0.467 56 N N 3.123 121.901 118.700 0.131 0.000 2.018 56 N HA -0.217 4.541 4.740 0.030 0.000 0.196 56 N C 1.995 177.566 175.510 0.102 0.000 1.043 56 N CA 1.659 54.769 53.050 0.101 0.000 0.856 56 N CB 0.096 38.632 38.487 0.080 0.000 1.042 56 N HN 0.644 nan 8.380 nan 0.000 0.423 57 K N 1.390 121.850 120.400 0.101 0.000 2.020 57 K HA -0.157 4.181 4.320 0.030 0.000 0.212 57 K C 1.725 178.377 176.600 0.086 0.000 1.050 57 K CA 1.479 57.814 56.287 0.079 0.000 0.929 57 K CB -0.492 32.050 32.500 0.070 0.000 0.714 57 K HN 0.197 nan 8.250 nan 0.000 0.443 58 E N 0.584 120.844 120.200 0.099 0.000 2.119 58 E HA -0.257 4.110 4.350 0.030 0.000 0.221 58 E C 2.115 178.776 176.600 0.102 0.000 1.062 58 E CA 2.608 59.061 56.400 0.089 0.000 0.894 58 E CB -0.716 29.050 29.700 0.109 0.000 0.785 58 E HN 0.494 nan 8.360 nan 0.000 0.472 59 T N 0.990 115.617 114.554 0.122 0.000 2.755 59 T HA -0.193 4.174 4.350 0.030 0.000 0.266 59 T C 1.969 176.746 174.700 0.129 0.000 1.041 59 T CA 1.446 63.627 62.100 0.134 0.000 1.147 59 T CB -0.345 68.608 68.868 0.142 0.000 0.847 59 T HN 0.012 nan 8.240 nan 0.000 0.478 60 V N 1.399 121.378 119.914 0.109 0.000 2.594 60 V HA -0.225 3.912 4.120 0.030 0.000 0.253 60 V C 2.429 178.590 176.094 0.112 0.000 1.069 60 V CA 1.341 63.714 62.300 0.123 0.000 1.082 60 V CB -0.808 31.084 31.823 0.116 0.000 0.680 60 V HN 0.574 nan 8.190 nan 0.000 0.469 61 Q N -0.047 119.797 119.800 0.072 0.000 1.803 61 Q HA -0.268 4.089 4.340 0.030 0.000 0.292 61 Q C 1.930 177.904 176.000 -0.043 0.000 1.038 61 Q CA 2.051 57.852 55.803 -0.003 0.000 0.889 61 Q CB -0.465 28.273 28.738 -0.000 0.000 0.979 61 Q HN 0.623 nan 8.270 nan 0.000 0.415 62 H N 0.500 119.596 119.070 0.043 0.000 2.574 62 H HA 0.158 4.732 4.556 0.030 0.000 0.277 62 H C 0.344 175.701 175.328 0.048 0.000 1.058 62 H CA -0.109 55.962 56.048 0.037 0.000 1.171 62 H CB -0.045 29.742 29.762 0.042 0.000 1.304 62 H HN 0.115 nan 8.280 nan 0.000 0.620 63 S N -0.378 115.403 115.700 0.135 0.000 2.626 63 S HA 0.041 4.528 4.470 0.030 0.000 0.257 63 S C 1.057 175.705 174.600 0.080 0.000 1.288 63 S CA -0.236 58.040 58.200 0.127 0.000 0.980 63 S CB 1.231 64.523 63.200 0.154 0.000 0.975 63 S HN 0.486 nan 8.310 nan 0.000 0.577 64 D N -1.255 119.189 120.400 0.074 0.000 2.184 64 D HA 0.137 4.794 4.640 0.030 0.000 0.508 64 D C -1.351 174.957 176.300 0.014 0.000 0.947 64 D CA 0.376 54.396 54.000 0.033 0.000 1.032 64 D CB 0.944 41.755 40.800 0.018 0.000 1.460 64 D HN 0.242 nan 8.370 nan 0.000 0.467 65 V N 2.648 122.550 119.914 -0.020 0.000 2.663 65 V HA 0.282 4.420 4.120 0.030 0.000 0.286 65 V C -0.213 175.694 176.094 -0.311 0.000 1.085 65 V CA -0.569 61.625 62.300 -0.176 0.000 0.916 65 V CB 2.119 33.819 31.823 -0.205 0.000 1.039 65 V HN 0.008 nan 8.190 nan 0.000 0.453 66 L N 4.488 125.490 121.223 -0.369 0.000 2.418 66 L HA 0.613 4.970 4.340 0.030 0.000 0.265 66 L C -0.837 175.612 176.870 -0.701 0.000 1.143 66 L CA -0.040 54.574 54.840 -0.377 0.000 0.809 66 L CB 0.993 42.874 42.059 -0.296 0.000 1.124 66 L HN 0.453 nan 8.230 nan 0.000 0.456 67 F N 1.796 121.622 119.950 -0.206 0.000 2.573 67 F HA 0.341 4.887 4.527 0.032 0.000 0.316 67 F C -0.128 175.565 175.800 -0.178 0.000 1.148 67 F CA -0.591 57.260 58.000 -0.249 0.000 0.940 67 F CB 1.590 40.294 39.000 -0.493 0.000 1.214 67 F HN 0.182 nan 8.300 nan 0.000 0.448 68 L N 4.056 125.304 121.223 0.042 0.000 2.783 68 L HA 0.360 4.718 4.340 0.030 0.000 0.235 68 L C 0.891 177.779 176.870 0.031 0.000 1.260 68 L CA -0.370 54.476 54.840 0.010 0.000 1.184 68 L CB 0.277 42.318 42.059 -0.031 0.000 1.472 68 L HN 0.764 nan 8.230 nan 0.000 0.426 69 A N 1.105 123.963 122.820 0.062 0.000 2.478 69 A HA 0.326 4.664 4.320 0.030 0.000 0.239 69 A C 0.657 178.277 177.584 0.059 0.000 1.480 69 A CA 0.042 52.126 52.037 0.077 0.000 1.308 69 A CB -0.644 18.448 19.000 0.153 0.000 0.899 69 A HN 0.321 nan 8.150 nan 0.000 0.600 70 V N -0.550 119.366 119.914 0.005 0.000 3.336 70 V HA 0.255 4.393 4.120 0.030 0.000 0.314 70 V C 0.673 176.715 176.094 -0.087 0.000 1.088 70 V CA -1.080 61.191 62.300 -0.048 0.000 1.033 70 V CB 0.961 32.719 31.823 -0.108 0.000 1.181 70 V HN 0.518 nan 8.190 nan 0.000 0.449 71 K N 2.375 122.681 120.400 -0.157 0.000 2.185 71 K HA 0.115 4.453 4.320 0.030 0.000 0.245 71 K C -1.503 175.015 176.600 -0.137 0.000 1.035 71 K CA -0.680 55.547 56.287 -0.101 0.000 0.847 71 K CB -0.340 32.183 32.500 0.038 0.000 1.056 71 K HN 0.426 nan 8.250 nan 0.000 0.518 72 P HA -0.186 nan 4.420 nan 0.000 0.219 72 P C 0.120 177.444 177.300 0.039 0.000 1.146 72 P CA 1.491 64.612 63.100 0.034 0.000 0.808 72 P CB -0.172 31.575 31.700 0.079 0.000 0.779 73 H N -0.449 118.642 119.070 0.036 0.000 2.930 73 H HA 0.225 4.799 4.556 0.030 0.000 0.307 73 H C 1.191 176.566 175.328 0.077 0.000 1.247 73 H CA -0.395 55.690 56.048 0.061 0.000 1.181 73 H CB -1.266 28.535 29.762 0.065 0.000 1.390 73 H HN 0.166 nan 8.280 nan 0.000 0.549 74 I N 0.566 121.061 120.570 -0.126 0.000 3.083 74 I HA -0.190 3.998 4.170 0.030 0.000 0.273 74 I C 1.849 177.962 176.117 -0.005 0.000 1.297 74 I CA 0.258 61.497 61.300 -0.102 0.000 1.452 74 I CB -0.237 37.715 38.000 -0.079 0.000 1.078 74 I HN 0.276 nan 8.210 nan 0.000 0.484 75 I N 1.514 122.116 120.570 0.053 0.000 2.043 75 I HA -0.204 3.983 4.170 0.030 0.000 0.223 75 I C -0.284 175.866 176.117 0.055 0.000 1.026 75 I CA 1.602 62.937 61.300 0.059 0.000 1.326 75 I CB -2.098 35.953 38.000 0.086 0.000 1.060 75 I HN 0.130 nan 8.210 nan 0.000 0.386 76 P HA -0.087 nan 4.420 nan 0.000 0.206 76 P C 1.418 178.702 177.300 -0.026 0.000 1.212 76 P CA 1.293 64.383 63.100 -0.017 0.000 0.919 76 P CB -0.227 31.398 31.700 -0.125 0.000 0.755 77 F N -1.115 118.879 119.950 0.073 0.000 2.668 77 F HA -0.051 4.494 4.527 0.029 0.000 0.293 77 F C 1.729 177.549 175.800 0.034 0.000 1.258 77 F CA 0.968 59.011 58.000 0.071 0.000 1.480 77 F CB -1.064 38.010 39.000 0.122 0.000 1.122 77 F HN -0.050 nan 8.300 nan 0.000 0.611 78 I N -2.150 118.485 120.570 0.109 0.000 3.557 78 I HA -0.056 4.132 4.170 0.030 0.000 0.259 78 I C 1.642 177.717 176.117 -0.069 0.000 1.108 78 I CA -0.017 61.297 61.300 0.023 0.000 1.536 78 I CB -0.219 37.778 38.000 -0.004 0.000 1.727 78 I HN -0.189 nan 8.210 nan 0.000 0.408 79 L N 1.655 122.811 121.223 -0.111 0.000 2.549 79 L HA -0.107 4.250 4.340 0.030 0.000 0.229 79 L C 1.147 177.781 176.870 -0.393 0.000 1.158 79 L CA 0.880 55.587 54.840 -0.221 0.000 0.842 79 L CB -0.572 41.373 42.059 -0.190 0.000 0.952 79 L HN 0.327 nan 8.230 nan 0.000 0.452 80 D N -0.062 120.176 120.400 -0.270 0.000 2.354 80 D HA -0.038 4.619 4.640 0.030 0.000 0.209 80 D C 1.407 177.624 176.300 -0.140 0.000 1.015 80 D CA 0.620 54.453 54.000 -0.279 0.000 0.867 80 D CB 0.460 41.227 40.800 -0.055 0.000 0.933 80 D HN 0.419 nan 8.370 nan 0.000 0.520 81 E N -0.542 119.594 120.200 -0.107 0.000 2.526 81 E HA 0.216 4.584 4.350 0.030 0.000 0.208 81 E C 1.565 178.139 176.600 -0.043 0.000 0.997 81 E CA -0.024 56.365 56.400 -0.018 0.000 0.961 81 E CB 0.921 30.638 29.700 0.027 0.000 1.030 81 E HN 0.204 nan 8.360 nan 0.000 0.483 82 I N -0.461 120.027 120.570 -0.137 0.000 3.526 82 I HA 0.137 4.324 4.170 0.030 0.000 0.294 82 I C 2.195 178.218 176.117 -0.156 0.000 1.229 82 I CA 0.204 61.427 61.300 -0.130 0.000 1.408 82 I CB -0.094 37.805 38.000 -0.167 0.000 1.127 82 I HN 0.084 nan 8.210 nan 0.000 0.439 83 G N 1.849 110.438 108.800 -0.353 0.000 2.838 83 G HA2 -0.367 3.611 3.960 0.030 0.000 0.215 83 G HA3 -0.367 3.611 3.960 0.030 0.000 0.215 83 G C 1.778 176.782 174.900 0.172 0.000 1.327 83 G CA 1.316 46.196 45.100 -0.366 0.000 0.802 83 G HN 0.445 nan 8.290 nan 0.000 0.658 84 A N -0.008 123.089 122.820 0.462 0.000 2.139 84 A HA -0.020 4.318 4.320 0.030 0.000 0.221 84 A C 1.312 178.987 177.584 0.150 0.000 1.159 84 A CA 1.884 54.092 52.037 0.285 0.000 0.662 84 A CB -0.203 18.934 19.000 0.229 0.000 0.796 84 A HN 0.405 nan 8.150 nan 0.000 0.463 85 D N -0.283 120.187 120.400 0.116 0.000 3.058 85 D HA 0.420 5.077 4.640 0.030 0.000 0.272 85 D C -0.518 175.865 176.300 0.139 0.000 1.350 85 D CA 0.283 54.341 54.000 0.098 0.000 0.863 85 D CB 0.177 41.021 40.800 0.073 0.000 1.064 85 D HN 0.377 nan 8.370 nan 0.000 0.488 86 I N 0.345 121.014 120.570 0.165 0.000 2.692 86 I HA 0.209 4.396 4.170 0.030 0.000 0.293 86 I C -0.035 176.244 176.117 0.269 0.000 1.200 86 I CA -0.580 60.911 61.300 0.318 0.000 1.036 86 I CB 2.819 40.863 38.000 0.073 0.000 1.258 86 I HN -0.221 nan 8.210 nan 0.000 0.421 87 E N 3.141 123.531 120.200 0.316 0.000 2.428 87 E HA 0.292 4.660 4.350 0.030 0.000 0.259 87 E C -0.937 175.711 176.600 0.080 0.000 0.930 87 E CA -0.797 55.640 56.400 0.063 0.000 0.823 87 E CB 1.238 30.888 29.700 -0.084 0.000 1.403 87 E HN 0.451 nan 8.360 nan 0.000 0.415 88 D N 0.695 121.104 120.400 0.015 0.000 2.346 88 D HA -0.012 4.646 4.640 0.030 0.000 0.248 88 D C 0.867 177.157 176.300 -0.018 0.000 1.173 88 D CA 0.290 54.302 54.000 0.020 0.000 0.878 88 D CB -0.139 40.662 40.800 0.002 0.000 0.919 88 D HN 0.197 nan 8.370 nan 0.000 0.513 89 R N 0.185 120.624 120.500 -0.102 0.000 2.468 89 R HA 0.148 4.506 4.340 0.030 0.000 0.280 89 R C -0.235 175.964 176.300 -0.167 0.000 0.963 89 R CA -0.276 55.706 56.100 -0.197 0.000 1.083 89 R CB -0.801 29.317 30.300 -0.303 0.000 1.200 89 R HN 0.280 nan 8.270 nan 0.000 0.541 90 H N -1.501 117.530 119.070 -0.064 0.000 3.129 90 H HA 0.394 4.967 4.556 0.029 0.000 0.342 90 H C -1.237 174.017 175.328 -0.123 0.000 1.092 90 H CA -1.174 54.819 56.048 -0.092 0.000 1.310 90 H CB 1.094 30.807 29.762 -0.082 0.000 1.932 90 H HN -0.079 nan 8.280 nan 0.000 0.507 91 I N 3.292 123.823 120.570 -0.065 0.000 2.336 91 I HA 0.243 4.431 4.170 0.030 0.000 0.292 91 I C 0.058 175.984 176.117 -0.318 0.000 0.991 91 I CA -1.148 60.049 61.300 -0.172 0.000 1.227 91 I CB 1.776 39.668 38.000 -0.180 0.000 1.366 91 I HN 0.324 nan 8.210 nan 0.000 0.466 92 V N 7.122 126.862 119.914 -0.289 0.000 2.617 92 V HA 0.389 4.526 4.120 0.030 0.000 0.298 92 V C -0.019 175.899 176.094 -0.295 0.000 1.048 92 V CA -0.537 61.565 62.300 -0.330 0.000 0.964 92 V CB 2.024 33.702 31.823 -0.241 0.000 1.004 92 V HN 0.436 nan 8.190 nan 0.000 0.466 93 V N 2.936 122.667 119.914 -0.306 0.000 2.447 93 V HA 0.272 4.410 4.120 0.030 0.000 0.292 93 V C 0.375 176.489 176.094 0.032 0.000 1.021 93 V CA -0.393 61.846 62.300 -0.101 0.000 0.850 93 V CB 1.769 33.565 31.823 -0.044 0.000 1.005 93 V HN 0.952 nan 8.190 nan 0.000 0.426 94 S N 2.324 118.035 115.700 0.017 0.000 3.864 94 S HA 0.059 4.547 4.470 0.030 0.000 0.202 94 S C 0.249 174.877 174.600 0.046 0.000 1.402 94 S CA -0.482 57.730 58.200 0.021 0.000 1.072 94 S CB -1.042 62.158 63.200 0.000 0.000 1.383 94 S HN 0.733 nan 8.310 nan 0.000 0.458 95 c N 2.903 121.552 118.600 0.082 0.000 2.210 95 c HA 0.827 5.415 4.570 0.030 0.000 0.377 95 c C 0.811 174.925 174.090 0.040 0.000 1.037 95 c CA -0.456 55.912 56.329 0.065 0.000 1.405 95 c CB -2.101 40.457 42.510 0.079 0.000 1.802 95 c HN 0.950 nan 8.230 nan 0.000 0.495 96 A N 2.440 125.274 122.820 0.025 0.000 2.585 96 A HA 0.779 5.116 4.320 0.030 0.000 0.299 96 A C 0.054 177.645 177.584 0.011 0.000 1.047 96 A CA 0.171 52.217 52.037 0.015 0.000 0.723 96 A CB -0.200 18.803 19.000 0.005 0.000 1.275 96 A HN 2.330 nan 8.150 nan 0.000 0.408 97 A N 0.517 123.345 122.820 0.013 0.000 5.726 97 A HA 0.148 4.486 4.320 0.030 0.000 0.383 97 A C 1.469 179.062 177.584 0.015 0.000 1.737 97 A CA 1.784 53.830 52.037 0.016 0.000 1.014 97 A CB -1.275 17.739 19.000 0.023 0.000 1.399 97 A HN 2.761 nan 8.150 nan 0.000 0.471 98 G N -1.872 106.939 108.800 0.018 0.000 4.178 98 G HA2 0.516 4.493 3.960 0.030 0.000 0.287 98 G HA3 0.516 4.493 3.960 0.030 0.000 0.287 98 G C -0.327 174.583 174.900 0.017 0.000 1.293 98 G CA 0.547 45.656 45.100 0.016 0.000 1.393 98 G HN 1.116 nan 8.290 nan 0.000 0.623 99 V N 1.695 121.617 119.914 0.014 0.000 2.408 99 V HA 0.229 4.366 4.120 0.030 0.000 0.267 99 V C 0.807 176.907 176.094 0.010 0.000 1.047 99 V CA -0.238 62.069 62.300 0.012 0.000 0.937 99 V CB 0.789 32.614 31.823 0.004 0.000 0.999 99 V HN 0.380 nan 8.190 nan 0.000 0.472 100 T N 5.698 120.258 114.554 0.010 0.000 2.828 100 T HA 0.244 4.612 4.350 0.030 0.000 0.290 100 T C 1.711 176.415 174.700 0.006 0.000 1.019 100 T CA -0.093 62.013 62.100 0.009 0.000 1.031 100 T CB 0.927 69.801 68.868 0.011 0.000 1.001 100 T HN 0.648 nan 8.240 nan 0.000 0.531 101 I N -0.496 120.079 120.570 0.008 0.000 2.286 101 I HA -0.105 4.083 4.170 0.030 0.000 0.248 101 I C 2.010 178.129 176.117 0.002 0.000 1.115 101 I CA 1.367 62.670 61.300 0.005 0.000 1.392 101 I CB -0.557 37.450 38.000 0.012 0.000 1.065 101 I HN 0.378 nan 8.210 nan 0.000 0.418 102 S N 0.829 116.533 115.700 0.007 0.000 2.496 102 S HA 0.004 4.491 4.470 0.030 0.000 0.224 102 S C 2.022 176.626 174.600 0.005 0.000 0.996 102 S CA 0.949 59.153 58.200 0.007 0.000 0.927 102 S CB -0.093 63.114 63.200 0.011 0.000 0.774 102 S HN 0.492 nan 8.310 nan 0.000 0.524 103 S N 1.595 117.297 115.700 0.004 0.000 2.419 103 S HA 0.055 4.543 4.470 0.030 0.000 0.233 103 S C 1.535 176.132 174.600 -0.005 0.000 1.016 103 S CA 0.986 59.188 58.200 0.004 0.000 0.974 103 S CB -0.197 63.008 63.200 0.007 0.000 0.786 103 S HN 0.515 nan 8.310 nan 0.000 0.492 104 I N -0.095 120.466 120.570 -0.015 0.000 3.616 104 I HA 0.143 4.331 4.170 0.030 0.000 0.296 104 I C 1.908 178.007 176.117 -0.030 0.000 1.226 104 I CA 0.261 61.541 61.300 -0.034 0.000 1.394 104 I CB -0.071 37.900 38.000 -0.047 0.000 1.171 104 I HN 0.058 nan 8.210 nan 0.000 0.442 105 E N 2.108 122.299 120.200 -0.015 0.000 2.501 105 E HA -0.131 4.236 4.350 0.030 0.000 0.203 105 E C 0.378 176.982 176.600 0.008 0.000 1.072 105 E CA 1.016 57.414 56.400 -0.005 0.000 0.885 105 E CB -0.075 29.627 29.700 0.003 0.000 0.813 105 E HN 0.318 nan 8.360 nan 0.000 0.556 106 K N -0.984 119.421 120.400 0.009 0.000 3.165 106 K HA 0.260 4.598 4.320 0.030 0.000 0.206 106 K C 0.189 176.811 176.600 0.038 0.000 1.123 106 K CA -0.077 56.227 56.287 0.027 0.000 0.978 106 K CB 0.849 33.363 32.500 0.023 0.000 0.749 106 K HN -0.142 nan 8.250 nan 0.000 0.454 107 K N -0.365 120.049 120.400 0.023 0.000 2.782 107 K HA 0.229 4.567 4.320 0.030 0.000 0.193 107 K C 1.055 177.602 176.600 -0.088 0.000 1.592 107 K CA 0.072 56.362 56.287 0.004 0.000 1.247 107 K CB 0.679 33.145 32.500 -0.057 0.000 1.691 107 K HN 0.012 nan 8.250 nan 0.000 0.605 108 L N 0.956 122.118 121.223 -0.102 0.000 2.556 108 L HA 0.187 4.545 4.340 0.030 0.000 0.226 108 L C 0.681 177.571 176.870 0.033 0.000 1.089 108 L CA 0.407 55.156 54.840 -0.151 0.000 0.864 108 L CB 0.690 42.650 42.059 -0.165 0.000 1.067 108 L HN -0.090 nan 8.230 nan 0.000 0.477 109 S N 0.352 116.086 115.700 0.057 0.000 2.704 109 S HA 0.445 4.933 4.470 0.030 0.000 0.241 109 S C 0.830 175.498 174.600 0.113 0.000 1.264 109 S CA 0.380 58.624 58.200 0.072 0.000 1.236 109 S CB 0.532 63.755 63.200 0.038 0.000 0.928 109 S HN 0.383 nan 8.310 nan 0.000 0.492 110 A N -0.275 122.675 122.820 0.217 0.000 2.189 110 A HA 0.404 4.742 4.320 0.030 0.000 0.177 110 A C 0.722 178.418 177.584 0.187 0.000 1.745 110 A CA -0.062 52.094 52.037 0.197 0.000 1.284 110 A CB -0.090 19.062 19.000 0.254 0.000 1.508 110 A HN 0.463 nan 8.150 nan 0.000 0.440 111 F N 0.349 120.294 119.950 -0.008 0.000 2.776 111 F HA 0.508 5.053 4.527 0.030 0.000 0.300 111 F C 0.743 176.542 175.800 -0.001 0.000 1.116 111 F CA 0.525 58.521 58.000 -0.006 0.000 1.375 111 F CB 0.355 39.351 39.000 -0.007 0.000 1.109 111 F HN 0.179 nan 8.300 nan 0.000 0.585 112 R N -1.045 119.565 120.500 0.184 0.000 2.604 112 R HA 0.333 4.690 4.340 0.030 0.000 0.261 112 R C -2.546 173.796 176.300 0.072 0.000 1.080 112 R CA -1.301 54.861 56.100 0.103 0.000 0.917 112 R CB 0.777 31.136 30.300 0.097 0.000 1.252 112 R HN -0.287 nan 8.270 nan 0.000 0.456 113 P HA -0.151 nan 4.420 nan 0.000 0.212 113 P C -0.783 176.537 177.300 0.033 0.000 0.886 113 P CA 1.814 64.933 63.100 0.032 0.000 1.017 113 P CB 0.154 31.867 31.700 0.022 0.000 0.686 114 A N -0.785 122.051 122.820 0.027 0.000 2.363 114 A HA 0.524 4.862 4.320 0.030 0.000 0.296 114 A C -2.252 175.345 177.584 0.020 0.000 1.237 114 A CA -1.202 50.849 52.037 0.023 0.000 0.773 114 A CB 0.162 19.174 19.000 0.019 0.000 1.153 114 A HN 0.122 nan 8.150 nan 0.000 0.473 115 P HA 0.328 nan 4.420 nan 0.000 0.286 115 P C -0.718 176.577 177.300 -0.008 0.000 1.293 115 P CA -0.455 62.645 63.100 0.000 0.000 0.770 115 P CB 0.759 32.445 31.700 -0.023 0.000 1.206 116 R N -0.043 120.441 120.500 -0.027 0.000 2.278 116 R HA 0.444 4.802 4.340 0.030 0.000 0.322 116 R C -0.848 175.413 176.300 -0.065 0.000 1.058 116 R CA -0.565 55.511 56.100 -0.038 0.000 0.991 116 R CB 0.691 30.963 30.300 -0.047 0.000 1.140 116 R HN 0.220 nan 8.270 nan 0.000 0.518 117 V N 5.775 125.662 119.914 -0.046 0.000 2.398 117 V HA 0.461 4.598 4.120 0.030 0.000 0.286 117 V C 0.104 176.175 176.094 -0.039 0.000 1.026 117 V CA -0.492 61.777 62.300 -0.052 0.000 0.868 117 V CB 1.713 33.516 31.823 -0.035 0.000 0.982 117 V HN 0.635 nan 8.190 nan 0.000 0.443 118 I N 5.152 125.693 120.570 -0.048 0.000 2.529 118 I HA 0.444 4.632 4.170 0.030 0.000 0.284 118 I C 0.004 176.128 176.117 0.013 0.000 1.088 118 I CA -0.456 60.835 61.300 -0.015 0.000 1.062 118 I CB 1.810 39.792 38.000 -0.031 0.000 1.218 118 I HN 0.585 nan 8.210 nan 0.000 0.442 119 R N 5.207 125.728 120.500 0.034 0.000 2.560 119 R HA 0.737 5.094 4.340 0.030 0.000 0.270 119 R C -0.944 175.400 176.300 0.074 0.000 1.074 119 R CA -0.142 55.984 56.100 0.043 0.000 1.140 119 R CB 1.609 31.927 30.300 0.029 0.000 1.073 119 R HN 0.796 nan 8.270 nan 0.000 0.527 120 c N 4.384 123.026 118.600 0.070 0.000 3.094 120 c HA 0.460 5.048 4.570 0.030 0.000 0.414 120 c C -1.208 172.913 174.090 0.052 0.000 0.993 120 c CA -1.117 55.260 56.329 0.081 0.000 1.217 120 c CB 0.925 43.518 42.510 0.137 0.000 1.603 120 c HN 0.901 nan 8.230 nan 0.000 0.564 121 M N 4.785 124.403 119.600 0.029 0.000 2.478 121 M HA 0.888 5.386 4.480 0.030 0.000 0.327 121 M C 0.537 176.843 176.300 0.010 0.000 1.187 121 M CA 0.561 55.868 55.300 0.013 0.000 1.022 121 M CB 1.758 34.357 32.600 -0.002 0.000 1.629 121 M HN 1.289 nan 8.290 nan 0.000 0.461 122 T N -0.156 114.396 114.554 -0.003 0.000 2.611 122 T HA 0.842 5.210 4.350 0.030 0.000 0.269 122 T C -1.160 173.516 174.700 -0.039 0.000 1.032 122 T CA -0.517 61.577 62.100 -0.011 0.000 1.178 122 T CB 0.976 69.839 68.868 -0.007 0.000 1.651 122 T HN 0.880 nan 8.240 nan 0.000 0.456 123 N N -1.553 117.118 118.700 -0.049 0.000 3.185 123 N HA 0.341 5.099 4.740 0.030 0.000 0.238 123 N C 0.381 175.846 175.510 -0.075 0.000 1.451 123 N CA -0.207 52.795 53.050 -0.081 0.000 0.888 123 N CB 0.286 38.706 38.487 -0.111 0.000 1.413 123 N HN 0.585 nan 8.380 nan 0.000 0.511 124 T N -1.260 113.240 114.554 -0.090 0.000 2.821 124 T HA 0.019 4.386 4.350 0.030 0.000 0.267 124 T C -1.068 173.582 174.700 -0.083 0.000 1.046 124 T CA 1.566 63.620 62.100 -0.077 0.000 1.139 124 T CB -1.083 67.751 68.868 -0.056 0.000 0.871 124 T HN 0.600 nan 8.240 nan 0.000 0.454 125 P HA 0.020 nan 4.420 nan 0.000 0.234 125 P C 1.360 178.616 177.300 -0.073 0.000 1.162 125 P CA 0.425 63.492 63.100 -0.054 0.000 0.759 125 P CB -0.416 31.260 31.700 -0.039 0.000 0.813 126 V N 0.192 120.055 119.914 -0.085 0.000 2.568 126 V HA -0.215 3.923 4.120 0.030 0.000 0.253 126 V C 2.763 178.768 176.094 -0.147 0.000 1.072 126 V CA 1.513 63.755 62.300 -0.097 0.000 1.084 126 V CB -1.102 30.660 31.823 -0.103 0.000 0.676 126 V HN 0.018 nan 8.190 nan 0.000 0.469 127 V N -0.276 119.538 119.914 -0.167 0.000 2.439 127 V HA -0.263 3.875 4.120 0.030 0.000 0.253 127 V C 2.127 178.114 176.094 -0.177 0.000 1.074 127 V CA 2.146 64.313 62.300 -0.221 0.000 1.076 127 V CB -0.533 31.127 31.823 -0.272 0.000 0.664 127 V HN 0.461 nan 8.190 nan 0.000 0.461 128 V N -1.249 118.593 119.914 -0.120 0.000 2.465 128 V HA 0.200 4.337 4.120 0.030 0.000 0.230 128 V C 1.926 177.981 176.094 -0.065 0.000 1.084 128 V CA 1.466 63.715 62.300 -0.086 0.000 1.092 128 V CB -0.233 31.556 31.823 -0.056 0.000 0.730 128 V HN 0.485 nan 8.190 nan 0.000 0.491 129 R N -0.908 119.568 120.500 -0.041 0.000 2.246 129 R HA -0.001 4.356 4.340 0.030 0.000 0.080 129 R C 0.175 176.482 176.300 0.012 0.000 0.556 129 R CA 0.213 56.305 56.100 -0.014 0.000 1.118 129 R CB 0.328 30.628 30.300 0.000 0.000 1.062 129 R HN 0.425 nan 8.270 nan 0.000 0.514 130 E N 0.942 121.144 120.200 0.002 0.000 2.496 130 E HA 0.253 4.621 4.350 0.030 0.000 0.202 130 E C 0.501 177.106 176.600 0.007 0.000 1.021 130 E CA 0.148 56.557 56.400 0.015 0.000 1.015 130 E CB 1.051 30.752 29.700 0.002 0.000 1.102 130 E HN 0.363 nan 8.360 nan 0.000 0.452 131 G N 0.861 109.662 108.800 0.001 0.000 2.634 131 G HA2 0.463 4.440 3.960 0.030 0.000 0.255 131 G HA3 0.463 4.440 3.960 0.030 0.000 0.255 131 G C -0.446 174.479 174.900 0.041 0.000 1.205 131 G CA 0.024 45.120 45.100 -0.008 0.000 0.884 131 G HN 0.183 nan 8.290 nan 0.000 0.549 132 A N -0.423 122.422 122.820 0.041 0.000 2.449 132 A HA 0.917 5.255 4.320 0.030 0.000 0.302 132 A C -0.054 177.574 177.584 0.073 0.000 1.048 132 A CA 0.142 52.250 52.037 0.118 0.000 0.708 132 A CB 1.995 21.072 19.000 0.129 0.000 1.274 132 A HN 1.829 nan 8.150 nan 0.000 0.410 133 T N -1.555 113.049 114.554 0.083 0.000 2.739 133 T HA 0.737 5.105 4.350 0.030 0.000 0.303 133 T C -1.301 173.394 174.700 -0.008 0.000 1.389 133 T CA -0.347 61.774 62.100 0.035 0.000 1.001 133 T CB 0.966 69.858 68.868 0.039 0.000 1.436 133 T HN 1.401 nan 8.240 nan 0.000 0.500 134 V N 1.251 121.148 119.914 -0.029 0.000 3.159 134 V HA 0.806 4.944 4.120 0.030 0.000 0.308 134 V C -1.570 174.494 176.094 -0.049 0.000 1.190 134 V CA -1.110 61.099 62.300 -0.153 0.000 1.037 134 V CB 2.059 33.769 31.823 -0.188 0.000 1.060 134 V HN 1.151 nan 8.190 nan 0.000 0.437 135 Y N 0.011 120.302 120.300 -0.015 0.000 2.545 135 Y HA 0.990 5.556 4.550 0.027 0.000 0.348 135 Y C -0.404 175.486 175.900 -0.017 0.000 1.002 135 Y CA -1.376 56.718 58.100 -0.009 0.000 1.039 135 Y CB 1.776 40.228 38.460 -0.013 0.000 1.271 135 Y HN 0.899 nan 8.280 nan 0.000 0.467 136 A N 1.191 124.135 122.820 0.207 0.000 2.572 136 A HA 0.651 4.989 4.320 0.030 0.000 0.295 136 A C 0.230 177.869 177.584 0.092 0.000 1.072 136 A CA -0.335 51.777 52.037 0.125 0.000 0.691 136 A CB 0.987 20.015 19.000 0.047 0.000 1.291 136 A HN 0.881 nan 8.150 nan 0.000 0.404 137 T N 0.777 115.367 114.554 0.061 0.000 2.458 137 T HA 0.322 4.689 4.350 0.030 0.000 0.220 137 T C 1.174 175.890 174.700 0.026 0.000 1.428 137 T CA 1.725 63.835 62.100 0.016 0.000 1.487 137 T CB -0.752 68.119 68.868 0.005 0.000 0.919 137 T HN 2.563 nan 8.240 nan 0.000 0.379 138 G N 0.809 109.637 108.800 0.046 0.000 3.129 138 G HA2 -0.015 3.963 3.960 0.030 0.000 0.385 138 G HA3 -0.015 3.963 3.960 0.030 0.000 0.385 138 G C 0.241 175.173 174.900 0.054 0.000 1.046 138 G CA -0.104 45.023 45.100 0.045 0.000 0.933 138 G HN 1.057 nan 8.290 nan 0.000 0.424 139 T N 0.384 114.985 114.554 0.078 0.000 4.039 139 T HA -0.226 4.142 4.350 0.030 0.000 0.352 139 T C 0.827 175.611 174.700 0.139 0.000 0.756 139 T CA 2.153 64.302 62.100 0.082 0.000 1.923 139 T CB -1.590 67.303 68.868 0.042 0.000 1.848 139 T HN 2.407 nan 8.240 nan 0.000 0.835 140 H N -0.895 118.173 119.070 -0.004 0.000 2.820 140 H HA -0.025 4.550 4.556 0.030 0.000 0.323 140 H C 0.825 176.144 175.328 -0.015 0.000 1.116 140 H CA 1.965 58.009 56.048 -0.007 0.000 1.146 140 H CB -0.854 28.905 29.762 -0.006 0.000 1.021 140 H HN 1.347 nan 8.280 nan 0.000 0.763 141 A N 0.047 122.838 122.820 -0.048 0.000 2.361 141 A HA 0.024 4.362 4.320 0.030 0.000 0.222 141 A C 0.690 178.187 177.584 -0.146 0.000 2.888 141 A CA 0.472 52.473 52.037 -0.060 0.000 1.645 141 A CB -1.065 17.897 19.000 -0.063 0.000 0.168 141 A HN 0.687 nan 8.150 nan 0.000 0.609 142 Q N 0.250 119.874 119.800 -0.293 0.000 3.138 142 Q HA 0.324 4.682 4.340 0.030 0.000 0.212 142 Q C 1.162 177.079 176.000 -0.138 0.000 1.175 142 Q CA 1.780 57.393 55.803 -0.317 0.000 1.180 142 Q CB 0.266 28.704 28.738 -0.499 0.000 1.378 142 Q HN 1.405 nan 8.270 nan 0.000 0.667 143 V N -0.984 118.865 119.914 -0.109 0.000 0.691 143 V HA -0.316 3.822 4.120 0.030 0.000 0.092 143 V C 0.379 176.428 176.094 -0.074 0.000 0.767 143 V CA 1.240 63.502 62.300 -0.064 0.000 3.097 143 V CB -0.961 30.841 31.823 -0.034 0.000 0.181 143 V HN 0.951 nan 8.190 nan 0.000 0.061 144 E N 0.954 121.120 120.200 -0.057 0.000 2.565 144 E HA 0.033 4.400 4.350 0.030 0.000 0.212 144 E C 0.739 177.294 176.600 -0.074 0.000 1.341 144 E CA 1.165 57.528 56.400 -0.062 0.000 1.236 144 E CB -0.674 28.999 29.700 -0.045 0.000 1.246 144 E HN 0.791 nan 8.360 nan 0.000 0.446 145 D N -1.595 118.751 120.400 -0.091 0.000 2.500 145 D HA 0.085 4.743 4.640 0.030 0.000 0.217 145 D C 1.435 177.653 176.300 -0.137 0.000 1.159 145 D CA 0.607 54.547 54.000 -0.099 0.000 0.828 145 D CB 0.459 41.210 40.800 -0.082 0.000 1.039 145 D HN 0.167 nan 8.370 nan 0.000 0.512 146 G N -0.079 108.624 108.800 -0.161 0.000 2.881 146 G HA2 -0.043 3.935 3.960 0.030 0.000 0.198 146 G HA3 -0.043 3.935 3.960 0.030 0.000 0.198 146 G C 1.592 176.308 174.900 -0.306 0.000 1.081 146 G CA -0.144 44.817 45.100 -0.232 0.000 0.787 146 G HN 0.093 nan 8.290 nan 0.000 0.622 147 R N 0.253 120.629 120.500 -0.207 0.000 2.328 147 R HA 0.174 4.532 4.340 0.030 0.000 0.207 147 R C 1.931 178.133 176.300 -0.163 0.000 1.056 147 R CA 0.574 56.567 56.100 -0.178 0.000 1.016 147 R CB -0.572 29.669 30.300 -0.098 0.000 0.872 147 R HN 0.334 nan 8.270 nan 0.000 0.471 148 L N -0.603 120.523 121.223 -0.163 0.000 2.270 148 L HA 0.143 4.500 4.340 0.030 0.000 0.210 148 L C 1.753 178.540 176.870 -0.139 0.000 1.104 148 L CA 1.469 56.234 54.840 -0.125 0.000 0.804 148 L CB -0.076 41.919 42.059 -0.106 0.000 0.937 148 L HN 0.252 nan 8.230 nan 0.000 0.450 149 M N -1.434 118.038 119.600 -0.214 0.000 2.193 149 M HA -0.136 4.362 4.480 0.030 0.000 0.265 149 M C 2.062 178.252 176.300 -0.183 0.000 1.071 149 M CA 1.324 56.510 55.300 -0.190 0.000 1.140 149 M CB -0.411 32.034 32.600 -0.258 0.000 1.369 149 M HN 0.227 nan 8.290 nan 0.000 0.423 150 E N 0.793 120.806 120.200 -0.312 0.000 2.209 150 E HA -0.241 4.127 4.350 0.030 0.000 0.196 150 E C 1.837 178.409 176.600 -0.047 0.000 0.993 150 E CA 1.301 57.617 56.400 -0.140 0.000 0.819 150 E CB 0.148 29.777 29.700 -0.117 0.000 0.745 150 E HN 0.572 nan 8.360 nan 0.000 0.477 151 Q N -0.007 119.755 119.800 -0.063 0.000 1.994 151 Q HA -0.144 4.213 4.340 0.030 0.000 0.198 151 Q C 2.331 178.333 176.000 0.002 0.000 0.976 151 Q CA 1.280 57.067 55.803 -0.026 0.000 0.828 151 Q CB -0.229 28.486 28.738 -0.038 0.000 0.894 151 Q HN 0.272 nan 8.270 nan 0.000 0.432 152 L N 0.464 121.681 121.223 -0.010 0.000 2.261 152 L HA -0.150 4.208 4.340 0.030 0.000 0.216 152 L C 1.504 178.441 176.870 0.111 0.000 1.114 152 L CA 1.691 56.533 54.840 0.004 0.000 0.777 152 L CB -0.113 41.910 42.059 -0.060 0.000 0.910 152 L HN 0.181 nan 8.230 nan 0.000 0.440 153 L N -2.258 119.028 121.223 0.105 0.000 2.349 153 L HA 0.138 4.495 4.340 0.030 0.000 0.200 153 L C 2.115 179.047 176.870 0.103 0.000 1.064 153 L CA 0.726 55.654 54.840 0.147 0.000 0.821 153 L CB -0.700 41.443 42.059 0.140 0.000 1.027 153 L HN 0.053 nan 8.230 nan 0.000 0.476 154 S N -0.122 115.613 115.700 0.058 0.000 2.805 154 S HA -0.066 4.422 4.470 0.030 0.000 0.230 154 S C 1.660 176.297 174.600 0.061 0.000 0.968 154 S CA 0.905 59.120 58.200 0.026 0.000 0.976 154 S CB -0.308 62.881 63.200 -0.018 0.000 0.787 154 S HN 0.551 nan 8.310 nan 0.000 0.533 155 S N -0.985 114.766 115.700 0.085 0.000 2.564 155 S HA 0.169 4.657 4.470 0.030 0.000 0.231 155 S C 0.849 175.506 174.600 0.095 0.000 1.067 155 S CA 0.056 58.310 58.200 0.090 0.000 0.908 155 S CB 0.239 63.498 63.200 0.099 0.000 0.809 155 S HN 0.272 nan 8.310 nan 0.000 0.491 156 V N 1.652 121.630 119.914 0.106 0.000 3.099 156 V HA 0.682 4.820 4.120 0.030 0.000 0.356 156 V C 1.089 177.212 176.094 0.048 0.000 1.364 156 V CA 0.288 62.625 62.300 0.061 0.000 1.229 156 V CB -0.611 31.230 31.823 0.030 0.000 1.227 156 V HN 0.752 nan 8.190 nan 0.000 0.493 157 G N -0.009 108.842 108.800 0.084 0.000 2.229 157 G HA2 0.256 4.233 3.960 0.030 0.000 0.089 157 G HA3 0.256 4.233 3.960 0.030 0.000 0.089 157 G C -1.106 173.927 174.900 0.221 0.000 0.832 157 G CA 0.231 45.399 45.100 0.113 0.000 1.234 157 G HN 0.209 nan 8.290 nan 0.000 0.466 158 F N 0.315 120.283 119.950 0.029 0.000 2.680 158 F HA 0.639 5.179 4.527 0.022 0.000 0.315 158 F C -1.213 174.610 175.800 0.039 0.000 1.099 158 F CA -1.062 56.956 58.000 0.030 0.000 1.033 158 F CB 1.018 40.021 39.000 0.005 0.000 1.285 158 F HN 0.682 nan 8.300 nan 0.000 0.457 159 C N 2.455 120.988 119.300 -1.278 0.000 3.291 159 C HA 1.000 5.478 4.460 0.030 0.000 0.316 159 C C -0.376 174.140 174.990 -0.790 0.000 1.391 159 C CA -0.223 58.301 59.018 -0.823 0.000 1.394 159 C CB 1.916 29.576 27.740 -0.133 0.000 1.744 159 C HN 1.116 nan 8.230 nan 0.000 0.461 160 T N 0.022 114.272 114.554 -0.507 0.000 2.677 160 T HA 0.363 4.731 4.350 0.030 0.000 0.268 160 T C -2.192 172.084 174.700 -0.707 0.000 2.083 160 T CA -0.576 61.314 62.100 -0.350 0.000 0.938 160 T CB 0.791 69.553 68.868 -0.176 0.000 2.230 160 T HN 0.978 nan 8.240 nan 0.000 0.408 161 E N -0.528 119.433 120.200 -0.399 0.000 2.409 161 E HA 0.661 5.029 4.350 0.030 0.000 0.280 161 E C -2.151 174.356 176.600 -0.155 0.000 1.079 161 E CA -0.841 55.311 56.400 -0.413 0.000 0.840 161 E CB 1.730 31.193 29.700 -0.396 0.000 1.309 161 E HN 0.541 nan 8.360 nan 0.000 0.447 162 V N 0.490 120.333 119.914 -0.118 0.000 3.036 162 V HA 0.140 4.278 4.120 0.030 0.000 0.280 162 V C -0.368 175.702 176.094 -0.039 0.000 1.497 162 V CA -0.806 61.463 62.300 -0.051 0.000 0.982 162 V CB 1.483 33.282 31.823 -0.041 0.000 1.171 162 V HN 0.911 nan 8.190 nan 0.000 0.444 163 E N 2.444 122.637 120.200 -0.012 0.000 2.831 163 E HA -0.252 4.116 4.350 0.030 0.000 0.292 163 E C 0.761 177.357 176.600 -0.006 0.000 1.039 163 E CA 0.934 57.334 56.400 -0.001 0.000 1.018 163 E CB 1.028 30.732 29.700 0.006 0.000 1.074 163 E HN 0.919 nan 8.360 nan 0.000 0.467 164 E N 1.191 121.394 120.200 0.005 0.000 2.338 164 E HA -0.218 4.150 4.350 0.030 0.000 0.197 164 E C 1.218 177.820 176.600 0.002 0.000 1.007 164 E CA 1.458 57.860 56.400 0.005 0.000 0.849 164 E CB -0.030 29.678 29.700 0.013 0.000 0.774 164 E HN 0.620 nan 8.360 nan 0.000 0.506 165 D N 0.654 121.055 120.400 0.002 0.000 2.144 165 D HA -0.234 4.424 4.640 0.030 0.000 0.199 165 D C 2.022 178.321 176.300 -0.002 0.000 0.984 165 D CA 1.036 55.037 54.000 0.002 0.000 0.834 165 D CB -0.588 40.214 40.800 0.003 0.000 0.955 165 D HN 0.309 nan 8.370 nan 0.000 0.465 166 L N 0.091 121.310 121.223 -0.007 0.000 2.131 166 L HA -0.087 4.271 4.340 0.030 0.000 0.210 166 L C 2.634 179.497 176.870 -0.012 0.000 1.092 166 L CA 0.674 55.507 54.840 -0.011 0.000 0.759 166 L CB -0.514 41.534 42.059 -0.018 0.000 0.903 166 L HN 0.067 nan 8.230 nan 0.000 0.435 167 I N 0.354 120.917 120.570 -0.012 0.000 2.181 167 I HA -0.402 3.785 4.170 0.030 0.000 0.247 167 I C 2.101 178.215 176.117 -0.005 0.000 1.081 167 I CA 1.545 62.839 61.300 -0.010 0.000 1.340 167 I CB -0.494 37.504 38.000 -0.003 0.000 1.036 167 I HN 0.386 nan 8.210 nan 0.000 0.417 168 D N 0.726 121.125 120.400 -0.001 0.000 2.178 168 D HA -0.125 4.533 4.640 0.030 0.000 0.201 168 D C 2.149 178.450 176.300 0.001 0.000 0.980 168 D CA 1.521 55.523 54.000 0.002 0.000 0.842 168 D CB 0.049 40.852 40.800 0.004 0.000 0.948 168 D HN 0.451 nan 8.370 nan 0.000 0.472 169 A N 0.786 123.605 122.820 -0.002 0.000 1.850 169 A HA -0.039 4.299 4.320 0.030 0.000 0.212 169 A C 2.468 180.050 177.584 -0.003 0.000 1.208 169 A CA 0.435 52.471 52.037 -0.001 0.000 0.609 169 A CB -0.792 18.206 19.000 -0.004 0.000 0.860 169 A HN 0.074 nan 8.150 nan 0.000 0.448 170 V N 0.790 120.699 119.914 -0.009 0.000 2.511 170 V HA -0.287 3.851 4.120 0.030 0.000 0.257 170 V C 2.643 178.726 176.094 -0.018 0.000 1.088 170 V CA 2.539 64.831 62.300 -0.013 0.000 1.098 170 V CB -1.080 30.733 31.823 -0.017 0.000 0.674 170 V HN 0.702 nan 8.190 nan 0.000 0.470 171 T N -0.545 114.000 114.554 -0.014 0.000 2.852 171 T HA -0.004 4.363 4.350 0.030 0.000 0.256 171 T C 1.929 176.620 174.700 -0.014 0.000 1.038 171 T CA 1.052 63.139 62.100 -0.021 0.000 1.141 171 T CB -0.557 68.304 68.868 -0.012 0.000 0.869 171 T HN 0.570 nan 8.240 nan 0.000 0.439 172 G N 1.067 109.874 108.800 0.011 0.000 2.479 172 G HA2 -0.077 3.900 3.960 0.030 0.000 0.220 172 G HA3 -0.077 3.900 3.960 0.030 0.000 0.220 172 G C 1.305 176.251 174.900 0.077 0.000 1.115 172 G CA 0.698 45.826 45.100 0.047 0.000 0.757 172 G HN 0.338 nan 8.290 nan 0.000 0.560 173 L N 0.424 121.662 121.223 0.026 0.000 2.496 173 L HA 0.297 4.655 4.340 0.030 0.000 0.189 173 L C 2.946 179.775 176.870 -0.069 0.000 1.308 173 L CA 1.959 56.812 54.840 0.023 0.000 0.912 173 L CB -0.695 41.367 42.059 0.004 0.000 1.148 173 L HN 0.126 nan 8.230 nan 0.000 0.537 174 S N -0.126 115.528 115.700 -0.077 0.000 2.399 174 S HA -0.074 4.413 4.470 0.030 0.000 0.231 174 S C 2.022 176.526 174.600 -0.161 0.000 1.022 174 S CA 1.145 59.274 58.200 -0.118 0.000 0.983 174 S CB -1.350 61.811 63.200 -0.065 0.000 0.803 174 S HN 0.631 nan 8.310 nan 0.000 0.480 175 G N 1.152 109.881 108.800 -0.119 0.000 2.679 175 G HA2 -0.227 3.751 3.960 0.030 0.000 0.217 175 G HA3 -0.227 3.751 3.960 0.030 0.000 0.217 175 G C 1.660 176.437 174.900 -0.206 0.000 1.267 175 G CA 1.354 46.383 45.100 -0.118 0.000 0.799 175 G HN 0.636 nan 8.290 nan 0.000 0.606 176 S N 0.660 116.201 115.700 -0.266 0.000 2.446 176 S HA 0.110 4.598 4.470 0.030 0.000 0.225 176 S C 2.469 176.456 174.600 -1.021 0.000 1.016 176 S CA 0.916 58.841 58.200 -0.457 0.000 0.943 176 S CB -0.478 62.604 63.200 -0.196 0.000 0.786 176 S HN 0.717 nan 8.310 nan 0.000 0.508 177 G N 3.349 111.492 108.800 -1.094 0.000 2.869 177 G HA2 -0.313 3.664 3.960 0.030 0.000 0.236 177 G HA3 -0.313 3.664 3.960 0.030 0.000 0.236 177 G C -0.847 173.559 174.900 -0.823 0.000 1.134 177 G CA 1.799 46.282 45.100 -1.030 0.000 0.748 177 G HN 0.424 nan 8.290 nan 0.000 0.644 178 P HA -0.069 nan 4.420 nan 0.000 0.218 178 P C 2.044 178.794 177.300 -0.915 0.000 1.146 178 P CA 2.117 64.794 63.100 -0.703 0.000 0.820 178 P CB -0.206 31.107 31.700 -0.645 0.000 0.778 179 A N -1.748 120.681 122.820 -0.652 0.000 1.930 179 A HA -0.153 4.185 4.320 0.030 0.000 0.215 179 A C 2.071 179.665 177.584 0.016 0.000 1.176 179 A CA 0.972 52.821 52.037 -0.313 0.000 0.632 179 A CB -1.672 17.255 19.000 -0.122 0.000 0.819 179 A HN 0.205 nan 8.150 nan 0.000 0.445 180 Y N -0.088 120.145 120.300 -0.112 0.000 2.128 180 Y HA -0.229 4.340 4.550 0.031 0.000 0.284 180 Y C 3.042 178.945 175.900 0.005 0.000 1.154 180 Y CA 0.403 58.475 58.100 -0.046 0.000 1.149 180 Y CB -0.473 37.949 38.460 -0.064 0.000 0.976 180 Y HN 0.370 nan 8.280 nan 0.000 0.505 181 A N 0.978 123.872 122.820 0.124 0.000 1.851 181 A HA -0.205 4.132 4.320 0.030 0.000 0.216 181 A C 2.077 179.843 177.584 0.302 0.000 1.195 181 A CA 1.592 53.718 52.037 0.149 0.000 0.622 181 A CB -1.528 17.509 19.000 0.060 0.000 0.831 181 A HN 0.544 nan 8.150 nan 0.000 0.444 182 F N 0.089 120.059 119.950 0.034 0.000 2.192 182 F HA -0.224 4.317 4.527 0.024 0.000 0.301 182 F C 2.723 178.548 175.800 0.042 0.000 1.079 182 F CA 1.093 59.108 58.000 0.026 0.000 1.303 182 F CB -0.430 38.578 39.000 0.012 0.000 1.024 182 F HN 0.218 nan 8.300 nan 0.000 0.494 183 T N -0.191 114.524 114.554 0.268 0.000 2.809 183 T HA -0.044 4.324 4.350 0.030 0.000 0.260 183 T C 2.244 177.032 174.700 0.146 0.000 1.039 183 T CA 0.925 63.129 62.100 0.173 0.000 1.141 183 T CB -0.467 68.489 68.868 0.148 0.000 0.869 183 T HN 0.290 nan 8.240 nan 0.000 0.437 184 A N 1.368 124.287 122.820 0.165 0.000 1.927 184 A HA -0.127 4.211 4.320 0.030 0.000 0.220 184 A C 2.222 179.879 177.584 0.122 0.000 1.185 184 A CA 1.518 53.649 52.037 0.157 0.000 0.639 184 A CB -0.980 18.126 19.000 0.178 0.000 0.820 184 A HN 0.463 nan 8.150 nan 0.000 0.451 185 L N -0.977 120.320 121.223 0.124 0.000 1.950 185 L HA -0.172 4.186 4.340 0.030 0.000 0.210 185 L C 2.575 179.476 176.870 0.052 0.000 1.079 185 L CA 1.627 56.515 54.840 0.080 0.000 0.754 185 L CB -0.761 41.343 42.059 0.074 0.000 0.889 185 L HN 0.478 nan 8.230 nan 0.000 0.433 186 D N 0.215 120.642 120.400 0.046 0.000 2.218 186 D HA -0.281 4.376 4.640 0.030 0.000 0.194 186 D C 1.908 178.229 176.300 0.035 0.000 1.007 186 D CA 1.780 55.797 54.000 0.028 0.000 0.879 186 D CB 0.248 41.069 40.800 0.034 0.000 0.918 186 D HN 0.370 nan 8.370 nan 0.000 0.449 187 A N 1.017 123.869 122.820 0.053 0.000 1.841 187 A HA -0.155 4.183 4.320 0.030 0.000 0.216 187 A C 2.742 180.346 177.584 0.033 0.000 1.199 187 A CA 1.684 53.750 52.037 0.048 0.000 0.621 187 A CB -1.080 17.962 19.000 0.071 0.000 0.835 187 A HN 0.368 nan 8.150 nan 0.000 0.445 188 L N -0.764 120.479 121.223 0.034 0.000 2.043 188 L HA -0.206 4.152 4.340 0.030 0.000 0.212 188 L C 2.509 179.385 176.870 0.010 0.000 1.075 188 L CA 1.129 55.980 54.840 0.018 0.000 0.752 188 L CB -0.598 41.473 42.059 0.021 0.000 0.891 188 L HN 0.449 nan 8.230 nan 0.000 0.432 189 A N -1.419 121.407 122.820 0.011 0.000 2.324 189 A HA -0.035 4.302 4.320 0.030 0.000 0.240 189 A C 1.032 178.617 177.584 0.003 0.000 1.347 189 A CA 0.621 52.660 52.037 0.003 0.000 1.036 189 A CB -0.405 18.594 19.000 -0.002 0.000 0.917 189 A HN 0.374 nan 8.150 nan 0.000 0.519 190 D N -1.693 118.711 120.400 0.006 0.000 2.259 190 D HA 0.043 4.701 4.640 0.030 0.000 0.301 190 D C 2.052 178.354 176.300 0.004 0.000 1.149 190 D CA 0.992 54.995 54.000 0.006 0.000 1.012 190 D CB -0.492 40.314 40.800 0.010 0.000 1.797 190 D HN 0.303 nan 8.370 nan 0.000 0.513 191 G N 1.003 109.806 108.800 0.005 0.000 2.529 191 G HA2 -0.268 3.710 3.960 0.030 0.000 0.219 191 G HA3 -0.268 3.710 3.960 0.030 0.000 0.219 191 G C 1.494 176.394 174.900 -0.001 0.000 1.177 191 G CA 1.704 46.804 45.100 0.001 0.000 0.773 191 G HN 0.350 nan 8.290 nan 0.000 0.573 192 G N -0.369 108.430 108.800 -0.002 0.000 2.484 192 G HA2 0.019 3.997 3.960 0.030 0.000 0.218 192 G HA3 0.019 3.997 3.960 0.030 0.000 0.218 192 G C 1.692 176.591 174.900 -0.003 0.000 1.130 192 G CA 0.973 46.071 45.100 -0.003 0.000 0.784 192 G HN 0.363 nan 8.290 nan 0.000 0.543 193 V N 0.690 120.603 119.914 -0.002 0.000 2.379 193 V HA -0.114 4.024 4.120 0.030 0.000 0.245 193 V C 2.653 178.746 176.094 -0.001 0.000 1.044 193 V CA 2.098 64.397 62.300 -0.002 0.000 1.036 193 V CB -0.264 31.558 31.823 -0.002 0.000 0.664 193 V HN 0.467 nan 8.190 nan 0.000 0.453 194 K N -0.184 120.216 120.400 -0.000 0.000 2.113 194 K HA -0.200 4.137 4.320 0.030 0.000 0.208 194 K C 1.790 178.390 176.600 -0.000 0.000 1.047 194 K CA 1.566 57.853 56.287 0.000 0.000 0.928 194 K CB -0.101 32.399 32.500 0.001 0.000 0.716 194 K HN 0.260 nan 8.250 nan 0.000 0.446 195 M N -0.249 119.350 119.600 -0.001 0.000 2.633 195 M HA 0.111 4.609 4.480 0.030 0.000 0.226 195 M C 1.158 177.457 176.300 -0.003 0.000 1.137 195 M CA 1.004 56.303 55.300 -0.002 0.000 1.020 195 M CB 0.235 32.834 32.600 -0.003 0.000 1.675 195 M HN 0.589 nan 8.290 nan 0.000 0.500 196 G N 0.245 109.044 108.800 -0.003 0.000 2.376 196 G HA2 -0.192 3.786 3.960 0.030 0.000 0.208 196 G HA3 -0.192 3.786 3.960 0.030 0.000 0.208 196 G C 0.270 175.167 174.900 -0.004 0.000 1.032 196 G CA -0.485 44.613 45.100 -0.003 0.000 0.641 196 G HN 0.391 nan 8.290 nan 0.000 0.503 197 L N 3.201 124.422 121.223 -0.004 0.000 2.492 197 L HA 0.299 4.656 4.340 0.030 0.000 0.280 197 L C -1.089 175.778 176.870 -0.005 0.000 1.240 197 L CA -1.245 53.592 54.840 -0.005 0.000 0.831 197 L CB -0.171 41.885 42.059 -0.005 0.000 1.100 197 L HN 0.175 nan 8.230 nan 0.000 0.505 198 P HA 0.140 nan 4.420 nan 0.000 0.277 198 P C -0.053 177.242 177.300 -0.007 0.000 1.271 198 P CA -0.559 62.537 63.100 -0.006 0.000 0.795 198 P CB 0.936 32.632 31.700 -0.007 0.000 1.101 199 R N 1.353 121.848 120.500 -0.008 0.000 2.092 199 R HA -0.127 4.231 4.340 0.030 0.000 0.226 199 R C 2.556 178.849 176.300 -0.013 0.000 1.140 199 R CA 2.073 58.168 56.100 -0.010 0.000 0.910 199 R CB -1.478 28.816 30.300 -0.010 0.000 0.822 199 R HN 0.389 nan 8.270 nan 0.000 0.433 200 R N 0.118 120.609 120.500 -0.015 0.000 2.103 200 R HA -0.172 4.186 4.340 0.030 0.000 0.242 200 R C 2.152 178.442 176.300 -0.017 0.000 1.142 200 R CA 1.939 58.028 56.100 -0.019 0.000 0.960 200 R CB -0.668 29.621 30.300 -0.019 0.000 0.858 200 R HN 0.330 nan 8.270 nan 0.000 0.439 201 L N 1.001 122.216 121.223 -0.013 0.000 1.990 201 L HA -0.154 4.204 4.340 0.030 0.000 0.213 201 L C 2.350 179.214 176.870 -0.010 0.000 1.072 201 L CA 2.347 57.181 54.840 -0.011 0.000 0.755 201 L CB -1.066 40.988 42.059 -0.009 0.000 0.889 201 L HN 0.283 nan 8.230 nan 0.000 0.432 202 A N -1.023 121.791 122.820 -0.010 0.000 1.883 202 A HA -0.159 4.179 4.320 0.030 0.000 0.217 202 A C 2.265 179.844 177.584 -0.008 0.000 1.186 202 A CA 2.255 54.288 52.037 -0.008 0.000 0.624 202 A CB -1.228 17.768 19.000 -0.006 0.000 0.822 202 A HN 0.354 nan 8.150 nan 0.000 0.444 203 V N 0.725 120.631 119.914 -0.013 0.000 2.252 203 V HA -0.341 3.797 4.120 0.030 0.000 0.249 203 V C 2.743 178.828 176.094 -0.016 0.000 1.056 203 V CA 2.283 64.573 62.300 -0.017 0.000 1.022 203 V CB -0.985 30.820 31.823 -0.031 0.000 0.641 203 V HN 0.505 nan 8.190 nan 0.000 0.445 204 R N 0.207 120.696 120.500 -0.018 0.000 2.115 204 R HA -0.186 4.171 4.340 0.030 0.000 0.239 204 R C 2.259 178.554 176.300 -0.008 0.000 1.133 204 R CA 1.882 57.972 56.100 -0.016 0.000 0.935 204 R CB -1.413 28.878 30.300 -0.015 0.000 0.853 204 R HN 0.483 nan 8.270 nan 0.000 0.433 205 L N -0.185 121.034 121.223 -0.006 0.000 2.042 205 L HA -0.113 4.244 4.340 0.030 0.000 0.210 205 L C 2.652 179.523 176.870 0.001 0.000 1.076 205 L CA 1.652 56.491 54.840 -0.003 0.000 0.749 205 L CB -1.145 40.912 42.059 -0.004 0.000 0.893 205 L HN 0.338 nan 8.230 nan 0.000 0.432 206 G N -0.190 108.611 108.800 0.002 0.000 2.459 206 G HA2 -0.257 3.720 3.960 0.030 0.000 0.217 206 G HA3 -0.257 3.720 3.960 0.030 0.000 0.217 206 G C 1.774 176.683 174.900 0.016 0.000 1.183 206 G CA 1.008 46.114 45.100 0.010 0.000 0.776 206 G HN 0.465 nan 8.290 nan 0.000 0.552 207 A N 0.276 123.102 122.820 0.010 0.000 1.842 207 A HA -0.226 4.112 4.320 0.030 0.000 0.217 207 A C 2.339 179.931 177.584 0.013 0.000 1.206 207 A CA 2.640 54.685 52.037 0.013 0.000 0.630 207 A CB -0.903 18.095 19.000 -0.004 0.000 0.839 207 A HN 0.384 nan 8.150 nan 0.000 0.447 208 Q N -0.459 119.344 119.800 0.006 0.000 2.156 208 Q HA -0.195 4.162 4.340 0.030 0.000 0.211 208 Q C 2.080 178.085 176.000 0.009 0.000 0.995 208 Q CA 2.576 58.382 55.803 0.006 0.000 0.877 208 Q CB -0.714 28.026 28.738 0.002 0.000 0.920 208 Q HN 0.640 nan 8.270 nan 0.000 0.416 209 A N -0.378 122.448 122.820 0.010 0.000 1.902 209 A HA -0.129 4.209 4.320 0.030 0.000 0.217 209 A C 2.097 179.690 177.584 0.015 0.000 1.181 209 A CA 1.510 53.553 52.037 0.011 0.000 0.623 209 A CB -0.724 18.282 19.000 0.009 0.000 0.818 209 A HN 0.436 nan 8.150 nan 0.000 0.443 210 L N -0.861 120.375 121.223 0.022 0.000 2.056 210 L HA -0.141 4.217 4.340 0.030 0.000 0.207 210 L C 2.514 179.393 176.870 0.015 0.000 1.078 210 L CA 0.808 55.664 54.840 0.028 0.000 0.749 210 L CB -0.753 41.334 42.059 0.046 0.000 0.901 210 L HN 0.404 nan 8.230 nan 0.000 0.433 211 L N 0.925 122.156 121.223 0.014 0.000 1.990 211 L HA -0.146 4.212 4.340 0.030 0.000 0.213 211 L C 2.353 179.222 176.870 -0.002 0.000 1.072 211 L CA 2.429 57.273 54.840 0.005 0.000 0.755 211 L CB -1.573 40.491 42.059 0.009 0.000 0.889 211 L HN 0.187 nan 8.230 nan 0.000 0.432 212 G N -1.097 107.706 108.800 0.005 0.000 2.480 212 G HA2 -0.256 3.722 3.960 0.030 0.000 0.216 212 G HA3 -0.256 3.722 3.960 0.030 0.000 0.216 212 G C 1.649 176.547 174.900 -0.003 0.000 1.200 212 G CA 1.699 46.803 45.100 0.007 0.000 0.782 212 G HN 0.744 nan 8.290 nan 0.000 0.554 213 A N 1.372 124.192 122.820 0.000 0.000 1.881 213 A HA -0.040 4.298 4.320 0.030 0.000 0.219 213 A C 2.853 180.422 177.584 -0.025 0.000 1.215 213 A CA 3.312 55.347 52.037 -0.002 0.000 0.648 213 A CB -1.249 17.757 19.000 0.009 0.000 0.832 213 A HN 1.138 nan 8.150 nan 0.000 0.455 214 A N -0.554 122.244 122.820 -0.037 0.000 1.848 214 A HA -0.280 4.058 4.320 0.030 0.000 0.217 214 A C 2.129 179.631 177.584 -0.136 0.000 1.220 214 A CA 2.626 54.618 52.037 -0.075 0.000 0.645 214 A CB -0.875 18.083 19.000 -0.069 0.000 0.842 214 A HN 0.603 nan 8.150 nan 0.000 0.451 215 K N -1.201 119.113 120.400 -0.145 0.000 2.052 215 K HA -0.289 4.049 4.320 0.030 0.000 0.215 215 K C 2.193 178.646 176.600 -0.246 0.000 1.053 215 K CA 2.367 58.501 56.287 -0.255 0.000 0.934 215 K CB -0.322 32.134 32.500 -0.074 0.000 0.717 215 K HN 0.509 nan 8.250 nan 0.000 0.450 216 M N 0.423 119.985 119.600 -0.065 0.000 2.082 216 M HA -0.236 4.261 4.480 0.030 0.000 0.258 216 M C 2.133 178.414 176.300 -0.033 0.000 1.071 216 M CA 1.713 57.012 55.300 -0.001 0.000 1.103 216 M CB -0.271 32.337 32.600 0.014 0.000 1.307 216 M HN 0.331 nan 8.290 nan 0.000 0.409 217 L N 0.355 121.541 121.223 -0.061 0.000 2.012 217 L HA -0.191 4.166 4.340 0.030 0.000 0.210 217 L C 2.029 178.838 176.870 -0.102 0.000 1.073 217 L CA 1.813 56.618 54.840 -0.058 0.000 0.748 217 L CB -0.690 41.336 42.059 -0.056 0.000 0.891 217 L HN 0.377 nan 8.230 nan 0.000 0.431 218 L N -1.037 120.062 121.223 -0.206 0.000 1.990 218 L HA -0.290 4.067 4.340 0.030 0.000 0.213 218 L C 2.740 179.521 176.870 -0.148 0.000 1.072 218 L CA 1.586 56.269 54.840 -0.261 0.000 0.755 218 L CB -0.976 40.821 42.059 -0.436 0.000 0.889 218 L HN 0.419 nan 8.230 nan 0.000 0.432 219 H N -0.839 118.211 119.070 -0.034 0.000 2.276 219 H HA -0.061 4.498 4.556 0.006 0.000 0.301 219 H C 2.512 177.834 175.328 -0.011 0.000 1.073 219 H CA 1.535 57.572 56.048 -0.018 0.000 1.311 219 H CB -0.699 29.057 29.762 -0.010 0.000 1.379 219 H HN 0.280 nan 8.280 nan 0.000 0.494 220 S N 0.085 115.858 115.700 0.121 0.000 2.378 220 S HA -0.183 4.304 4.470 0.030 0.000 0.221 220 S C 1.093 175.718 174.600 0.043 0.000 1.037 220 S CA 1.830 60.071 58.200 0.068 0.000 1.069 220 S CB 0.213 63.443 63.200 0.050 0.000 1.006 220 S HN 0.556 nan 8.310 nan 0.000 0.423 221 E N -1.935 118.278 120.200 0.022 0.000 3.757 221 E HA -0.261 4.107 4.350 0.030 0.000 0.164 221 E C 1.001 177.615 176.600 0.024 0.000 0.995 221 E CA 0.775 57.179 56.400 0.006 0.000 2.682 221 E CB -1.361 28.345 29.700 0.011 0.000 1.558 221 E HN 0.231 nan 8.360 nan 0.000 0.589 222 Q N -0.090 119.736 119.800 0.044 0.000 2.103 222 Q HA -0.281 4.077 4.340 0.030 0.000 0.296 222 Q C 0.409 176.500 176.000 0.151 0.000 2.494 222 Q CA 2.798 58.646 55.803 0.075 0.000 0.607 222 Q CB -1.002 27.777 28.738 0.067 0.000 0.921 222 Q HN 0.799 nan 8.270 nan 0.000 0.683 223 H N -1.922 117.149 119.070 0.002 0.000 4.076 223 H HA 0.015 4.589 4.556 0.029 0.000 0.543 223 H C -2.340 172.990 175.328 0.003 0.000 1.764 223 H CA 0.017 56.066 56.048 0.001 0.000 1.762 223 H CB -0.253 29.512 29.762 0.004 0.000 3.334 223 H HN 0.022 nan 8.280 nan 0.000 0.520 224 P HA -0.147 nan 4.420 nan 0.000 0.218 224 P C 1.377 178.785 177.300 0.180 0.000 1.150 224 P CA 2.554 65.778 63.100 0.207 0.000 0.841 224 P CB 0.012 31.807 31.700 0.159 0.000 0.784 225 G N -0.356 108.573 108.800 0.215 0.000 2.484 225 G HA2 -0.315 3.662 3.960 0.030 0.000 0.215 225 G HA3 -0.315 3.662 3.960 0.030 0.000 0.215 225 G C 1.691 176.552 174.900 -0.066 0.000 1.219 225 G CA 1.132 46.177 45.100 -0.092 0.000 0.791 225 G HN 0.241 nan 8.290 nan 0.000 0.550 226 Q N 0.350 120.104 119.800 -0.077 0.000 2.014 226 Q HA -0.057 4.301 4.340 0.030 0.000 0.207 226 Q C 2.558 178.564 176.000 0.010 0.000 0.993 226 Q CA 1.554 57.342 55.803 -0.025 0.000 0.850 226 Q CB -0.705 28.038 28.738 0.009 0.000 0.916 226 Q HN 0.490 nan 8.270 nan 0.000 0.417 227 L N 0.424 121.670 121.223 0.038 0.000 2.129 227 L HA -0.267 4.090 4.340 0.030 0.000 0.212 227 L C 2.619 179.504 176.870 0.026 0.000 1.087 227 L CA 1.818 56.679 54.840 0.035 0.000 0.757 227 L CB -0.601 41.485 42.059 0.045 0.000 0.896 227 L HN 0.329 nan 8.230 nan 0.000 0.434 228 K N 0.299 120.715 120.400 0.027 0.000 1.985 228 K HA -0.221 4.117 4.320 0.030 0.000 0.210 228 K C 1.666 178.273 176.600 0.011 0.000 1.047 228 K CA 2.112 58.412 56.287 0.021 0.000 0.932 228 K CB -0.116 32.398 32.500 0.024 0.000 0.716 228 K HN 0.225 nan 8.250 nan 0.000 0.439 229 D N 1.058 121.460 120.400 0.002 0.000 2.133 229 D HA -0.174 4.484 4.640 0.030 0.000 0.195 229 D C 1.365 177.667 176.300 0.003 0.000 0.997 229 D CA 1.303 55.302 54.000 -0.001 0.000 0.840 229 D CB -0.784 40.009 40.800 -0.011 0.000 0.947 229 D HN 0.305 nan 8.370 nan 0.000 0.452 230 N N -0.493 118.210 118.700 0.005 0.000 2.666 230 N HA -0.044 4.713 4.740 0.030 0.000 0.194 230 N C 0.550 176.064 175.510 0.007 0.000 1.220 230 N CA 0.226 53.281 53.050 0.007 0.000 0.928 230 N CB 0.355 38.849 38.487 0.012 0.000 0.997 230 N HN 0.116 nan 8.380 nan 0.000 0.447 231 V N -1.921 117.997 119.914 0.007 0.000 3.392 231 V HA 0.188 4.325 4.120 0.030 0.000 0.294 231 V C 0.146 176.242 176.094 0.004 0.000 1.561 231 V CA -0.126 62.177 62.300 0.006 0.000 1.056 231 V CB 0.538 32.366 31.823 0.008 0.000 0.882 231 V HN -0.055 nan 8.190 nan 0.000 0.440 232 S N 2.538 118.241 115.700 0.005 0.000 2.410 232 S HA 0.381 4.869 4.470 0.030 0.000 0.304 232 S C 0.488 175.090 174.600 0.003 0.000 1.095 232 S CA -0.217 57.987 58.200 0.007 0.000 1.089 232 S CB 0.802 64.009 63.200 0.012 0.000 0.968 232 S HN 0.572 nan 8.310 nan 0.000 0.480 233 S N 4.156 119.855 115.700 -0.003 0.000 2.452 233 S HA 0.286 4.774 4.470 0.030 0.000 0.284 233 S C -2.062 172.533 174.600 -0.007 0.000 1.171 233 S CA -1.356 56.839 58.200 -0.010 0.000 1.064 233 S CB 0.878 64.066 63.200 -0.020 0.000 0.967 233 S HN 0.320 nan 8.310 nan 0.000 0.484 234 P HA -0.177 nan 4.420 nan 0.000 0.220 234 P C 1.477 178.777 177.300 0.000 0.000 1.144 234 P CA 1.576 64.678 63.100 0.002 0.000 0.808 234 P CB -0.205 31.494 31.700 -0.001 0.000 0.763 235 G N -1.373 107.414 108.800 -0.022 0.000 2.733 235 G HA2 0.279 4.257 3.960 0.030 0.000 0.213 235 G HA3 0.279 4.257 3.960 0.030 0.000 0.213 235 G C 0.801 175.638 174.900 -0.104 0.000 1.351 235 G CA 0.963 46.030 45.100 -0.055 0.000 0.853 235 G HN 0.505 nan 8.290 nan 0.000 0.590 236 G N -2.940 105.761 108.800 -0.165 0.000 2.623 236 G HA2 0.520 4.497 3.960 0.030 0.000 0.085 236 G HA3 0.520 4.497 3.960 0.030 0.000 0.085 236 G C 0.794 175.576 174.900 -0.196 0.000 1.116 236 G CA 1.534 46.452 45.100 -0.304 0.000 1.200 236 G HN 1.658 nan 8.290 nan 0.000 0.556 237 A N -1.834 120.826 122.820 -0.267 0.000 1.888 237 A HA -0.342 3.995 4.320 0.030 0.000 0.344 237 A C 2.276 179.854 177.584 -0.011 0.000 1.767 237 A CA 3.713 55.690 52.037 -0.101 0.000 1.063 237 A CB -2.315 16.636 19.000 -0.081 0.000 1.470 237 A HN 1.898 nan 8.150 nan 0.000 0.706 238 T N -0.015 114.533 114.554 -0.010 0.000 2.588 238 T HA -0.031 4.337 4.350 0.030 0.000 0.261 238 T C 1.880 176.616 174.700 0.059 0.000 1.069 238 T CA 1.654 63.763 62.100 0.016 0.000 1.172 238 T CB -0.414 68.457 68.868 0.004 0.000 0.863 238 T HN 0.643 nan 8.240 nan 0.000 0.408 239 I N 0.506 121.123 120.570 0.079 0.000 2.502 239 I HA -0.277 3.910 4.170 0.030 0.000 0.258 239 I C 2.345 178.580 176.117 0.197 0.000 1.172 239 I CA 1.537 62.910 61.300 0.122 0.000 1.430 239 I CB -0.195 37.881 38.000 0.127 0.000 1.086 239 I HN 0.473 nan 8.210 nan 0.000 0.440 240 H N -0.376 118.701 119.070 0.012 0.000 2.462 240 H HA -0.061 4.513 4.556 0.029 0.000 0.292 240 H C 2.227 177.584 175.328 0.048 0.000 1.049 240 H CA 0.883 56.949 56.048 0.030 0.000 1.334 240 H CB 0.274 30.039 29.762 0.006 0.000 1.404 240 H HN 0.469 nan 8.280 nan 0.000 0.544 241 A N 1.236 124.131 122.820 0.125 0.000 1.874 241 A HA -0.053 4.285 4.320 0.030 0.000 0.214 241 A C 2.473 180.052 177.584 -0.007 0.000 1.189 241 A CA 0.356 52.412 52.037 0.032 0.000 0.615 241 A CB -0.613 18.383 19.000 -0.007 0.000 0.830 241 A HN 0.191 nan 8.150 nan 0.000 0.443 242 L N -0.950 120.280 121.223 0.012 0.000 1.978 242 L HA -0.312 4.045 4.340 0.030 0.000 0.218 242 L C 2.670 179.544 176.870 0.006 0.000 1.075 242 L CA 2.438 57.273 54.840 -0.008 0.000 0.767 242 L CB -1.178 40.897 42.059 0.027 0.000 0.890 242 L HN 0.674 nan 8.230 nan 0.000 0.434 243 H N -0.295 118.753 119.070 -0.037 0.000 2.325 243 H HA -0.203 4.371 4.556 0.029 0.000 0.293 243 H C 2.104 177.403 175.328 -0.048 0.000 1.106 243 H CA 2.375 58.394 56.048 -0.050 0.000 1.247 243 H CB -0.326 29.380 29.762 -0.093 0.000 1.359 243 H HN 0.020 nan 8.280 nan 0.000 0.488 244 V N 0.535 120.393 119.914 -0.093 0.000 2.220 244 V HA -0.310 3.827 4.120 0.030 0.000 0.246 244 V C 2.806 178.810 176.094 -0.151 0.000 1.049 244 V CA 2.144 64.362 62.300 -0.138 0.000 1.003 244 V CB -0.770 31.023 31.823 -0.050 0.000 0.634 244 V HN 0.435 nan 8.190 nan 0.000 0.444 245 L N -0.376 120.763 121.223 -0.139 0.000 1.990 245 L HA -0.222 4.136 4.340 0.030 0.000 0.213 245 L C 2.534 179.389 176.870 -0.025 0.000 1.072 245 L CA 1.700 56.459 54.840 -0.134 0.000 0.755 245 L CB -0.854 40.993 42.059 -0.353 0.000 0.889 245 L HN 0.379 nan 8.230 nan 0.000 0.432 246 E N -0.231 119.935 120.200 -0.058 0.000 2.501 246 E HA -0.143 4.224 4.350 0.030 0.000 0.203 246 E C 1.979 178.522 176.600 -0.095 0.000 1.072 246 E CA 0.779 57.156 56.400 -0.037 0.000 0.885 246 E CB 0.046 29.718 29.700 -0.045 0.000 0.813 246 E HN 0.435 nan 8.360 nan 0.000 0.556 247 S N -1.033 114.580 115.700 -0.146 0.000 2.514 247 S HA 0.076 4.564 4.470 0.030 0.000 0.223 247 S C 1.577 176.139 174.600 -0.063 0.000 1.046 247 S CA 0.374 58.485 58.200 -0.149 0.000 0.914 247 S CB 0.864 63.919 63.200 -0.243 0.000 0.807 247 S HN 0.309 nan 8.310 nan 0.000 0.497 248 G N 0.831 109.616 108.800 -0.024 0.000 3.440 248 G HA2 0.424 4.401 3.960 0.030 0.000 0.263 248 G HA3 0.424 4.401 3.960 0.030 0.000 0.263 248 G C 0.858 175.786 174.900 0.047 0.000 1.236 248 G CA 0.001 45.110 45.100 0.016 0.000 0.927 248 G HN 0.607 nan 8.290 nan 0.000 0.530 249 G N 0.129 108.949 108.800 0.033 0.000 2.421 249 G HA2 -0.375 3.603 3.960 0.030 0.000 0.300 249 G HA3 -0.375 3.603 3.960 0.030 0.000 0.300 249 G C 0.756 175.682 174.900 0.044 0.000 0.974 249 G CA 0.446 45.563 45.100 0.028 0.000 1.062 249 G HN 0.452 nan 8.290 nan 0.000 0.514 250 F N 0.444 120.369 119.950 -0.042 0.000 2.154 250 F HA -0.194 4.349 4.527 0.027 0.000 0.301 250 F C 2.625 178.405 175.800 -0.034 0.000 1.087 250 F CA 2.440 60.419 58.000 -0.036 0.000 1.274 250 F CB -0.051 38.931 39.000 -0.029 0.000 1.009 250 F HN 0.428 nan 8.300 nan 0.000 0.485 251 R N -0.205 120.225 120.500 -0.116 0.000 2.060 251 R HA -0.096 4.262 4.340 0.030 0.000 0.225 251 R C 2.254 178.444 176.300 -0.183 0.000 1.155 251 R CA 1.510 57.511 56.100 -0.165 0.000 0.930 251 R CB -1.343 28.939 30.300 -0.029 0.000 0.829 251 R HN 0.172 nan 8.270 nan 0.000 0.433 252 S N 1.940 117.577 115.700 -0.104 0.000 2.441 252 S HA -0.203 4.284 4.470 0.030 0.000 0.249 252 S C 1.997 176.515 174.600 -0.136 0.000 1.097 252 S CA 1.641 59.783 58.200 -0.095 0.000 1.080 252 S CB -0.513 62.650 63.200 -0.062 0.000 0.914 252 S HN 0.271 nan 8.310 nan 0.000 0.464 253 L N 0.101 121.211 121.223 -0.188 0.000 2.179 253 L HA 0.035 4.393 4.340 0.030 0.000 0.208 253 L C 2.246 178.946 176.870 -0.284 0.000 1.096 253 L CA 0.879 55.590 54.840 -0.216 0.000 0.779 253 L CB -0.575 41.351 42.059 -0.221 0.000 0.922 253 L HN 0.316 nan 8.230 nan 0.000 0.443 254 L N -0.153 120.866 121.223 -0.340 0.000 2.095 254 L HA -0.120 4.238 4.340 0.030 0.000 0.204 254 L C 2.431 179.160 176.870 -0.235 0.000 1.080 254 L CA 0.976 55.612 54.840 -0.339 0.000 0.759 254 L CB -0.220 41.630 42.059 -0.347 0.000 0.914 254 L HN 0.176 nan 8.230 nan 0.000 0.439 255 I N 0.254 120.721 120.570 -0.172 0.000 2.700 255 I HA -0.232 3.956 4.170 0.030 0.000 0.261 255 I C 1.340 177.391 176.117 -0.110 0.000 1.219 255 I CA 0.834 62.066 61.300 -0.113 0.000 1.463 255 I CB -0.474 37.476 38.000 -0.083 0.000 1.092 255 I HN 0.358 nan 8.210 nan 0.000 0.452 256 N N 0.816 119.433 118.700 -0.139 0.000 2.353 256 N HA 0.107 4.864 4.740 0.030 0.000 0.185 256 N C 1.631 177.048 175.510 -0.155 0.000 1.098 256 N CA 0.751 53.728 53.050 -0.121 0.000 0.872 256 N CB 0.317 38.736 38.487 -0.114 0.000 0.970 256 N HN 0.314 nan 8.380 nan 0.000 0.467 257 A N 0.173 122.851 122.820 -0.236 0.000 1.862 257 A HA 0.057 4.395 4.320 0.030 0.000 0.211 257 A C 2.219 179.705 177.584 -0.164 0.000 1.220 257 A CA 0.657 52.480 52.037 -0.358 0.000 0.616 257 A CB -0.954 17.549 19.000 -0.828 0.000 0.878 257 A HN 0.044 nan 8.150 nan 0.000 0.453 258 V N 0.686 120.549 119.914 -0.085 0.000 2.219 258 V HA -0.336 3.802 4.120 0.030 0.000 0.248 258 V C 2.500 178.599 176.094 0.008 0.000 1.053 258 V CA 3.085 65.404 62.300 0.032 0.000 1.009 258 V CB -0.606 31.232 31.823 0.024 0.000 0.636 258 V HN 0.828 nan 8.190 nan 0.000 0.445 259 E N -0.271 119.916 120.200 -0.022 0.000 2.108 259 E HA -0.289 4.078 4.350 0.030 0.000 0.203 259 E C 2.039 178.630 176.600 -0.015 0.000 1.022 259 E CA 2.093 58.481 56.400 -0.020 0.000 0.823 259 E CB -0.464 29.217 29.700 -0.032 0.000 0.744 259 E HN 0.682 nan 8.360 nan 0.000 0.456 260 A N 0.326 123.130 122.820 -0.026 0.000 1.929 260 A HA -0.118 4.220 4.320 0.030 0.000 0.216 260 A C 2.321 179.907 177.584 0.002 0.000 1.176 260 A CA 1.665 53.690 52.037 -0.019 0.000 0.628 260 A CB -0.653 18.325 19.000 -0.036 0.000 0.816 260 A HN 0.366 nan 8.150 nan 0.000 0.444 261 S N -1.213 114.499 115.700 0.020 0.000 2.371 261 S HA -0.170 4.317 4.470 0.030 0.000 0.224 261 S C 2.071 176.689 174.600 0.031 0.000 1.029 261 S CA 1.398 59.626 58.200 0.046 0.000 0.978 261 S CB -0.967 62.297 63.200 0.107 0.000 0.833 261 S HN 0.740 nan 8.310 nan 0.000 0.466 262 C N 1.336 120.651 119.300 0.026 0.000 2.440 262 C HA -0.018 4.460 4.460 0.030 0.000 0.282 262 C C 2.422 177.418 174.990 0.010 0.000 1.223 262 C CA 1.183 60.210 59.018 0.016 0.000 1.744 262 C CB -1.649 26.098 27.740 0.011 0.000 2.061 262 C HN 0.708 nan 8.230 nan 0.000 0.456 263 I N 0.896 121.469 120.570 0.006 0.000 2.143 263 I HA -0.256 3.932 4.170 0.030 0.000 0.245 263 I C 2.789 178.910 176.117 0.007 0.000 1.068 263 I CA 2.351 63.653 61.300 0.004 0.000 1.326 263 I CB -0.586 37.413 38.000 -0.001 0.000 1.028 263 I HN 0.415 nan 8.210 nan 0.000 0.412 264 R N 0.582 121.087 120.500 0.009 0.000 2.193 264 R HA -0.139 4.218 4.340 0.030 0.000 0.229 264 R C 2.000 178.309 176.300 0.014 0.000 1.110 264 R CA 1.892 57.998 56.100 0.011 0.000 0.988 264 R CB -0.960 29.348 30.300 0.013 0.000 0.871 264 R HN 0.196 nan 8.270 nan 0.000 0.458 265 T N -0.256 114.307 114.554 0.014 0.000 3.043 265 T HA 0.109 4.477 4.350 0.030 0.000 0.263 265 T C 1.473 176.181 174.700 0.013 0.000 1.094 265 T CA 0.682 62.791 62.100 0.014 0.000 1.127 265 T CB -0.009 68.867 68.868 0.013 0.000 0.905 265 T HN 0.303 nan 8.240 nan 0.000 0.490 266 R N 0.852 121.358 120.500 0.011 0.000 2.062 266 R HA 0.070 4.428 4.340 0.030 0.000 0.226 266 R C 2.300 178.607 176.300 0.012 0.000 1.125 266 R CA 1.024 57.130 56.100 0.010 0.000 0.966 266 R CB -0.070 30.235 30.300 0.008 0.000 0.861 266 R HN 0.442 nan 8.270 nan 0.000 0.433 267 E N 0.760 120.967 120.200 0.012 0.000 2.396 267 E HA -0.172 4.196 4.350 0.030 0.000 0.200 267 E C 1.742 178.352 176.600 0.017 0.000 1.023 267 E CA 0.757 57.165 56.400 0.013 0.000 0.857 267 E CB 0.012 29.719 29.700 0.011 0.000 0.775 267 E HN 0.388 nan 8.360 nan 0.000 0.525 268 L N 0.472 121.706 121.223 0.019 0.000 2.249 268 L HA -0.118 4.240 4.340 0.030 0.000 0.207 268 L C 2.770 179.655 176.870 0.025 0.000 1.090 268 L CA 0.688 55.542 54.840 0.024 0.000 0.802 268 L CB -0.386 41.688 42.059 0.025 0.000 0.947 268 L HN 0.128 nan 8.230 nan 0.000 0.453 269 Q N -0.324 119.489 119.800 0.021 0.000 2.079 269 Q HA -0.113 4.245 4.340 0.030 0.000 0.200 269 Q C 1.628 177.640 176.000 0.021 0.000 0.974 269 Q CA 1.605 57.421 55.803 0.021 0.000 0.840 269 Q CB -0.472 28.276 28.738 0.017 0.000 0.898 269 Q HN 0.180 nan 8.270 nan 0.000 0.430 270 S N -0.059 115.652 115.700 0.019 0.000 2.889 270 S HA 0.090 4.577 4.470 0.030 0.000 0.235 270 S C 0.931 175.544 174.600 0.021 0.000 0.978 270 S CA 0.675 58.885 58.200 0.018 0.000 1.010 270 S CB -0.161 63.047 63.200 0.014 0.000 0.799 270 S HN 0.403 nan 8.310 nan 0.000 0.534 271 M N -1.472 118.144 119.600 0.026 0.000 2.046 271 M HA 0.227 4.725 4.480 0.030 0.000 0.246 271 M C 1.842 178.165 176.300 0.039 0.000 1.248 271 M CA 0.330 55.649 55.300 0.031 0.000 1.053 271 M CB 0.093 32.713 32.600 0.033 0.000 1.741 271 M HN 0.282 nan 8.290 nan 0.000 0.606 272 A N 0.046 122.889 122.820 0.039 0.000 2.123 272 A HA 0.027 4.365 4.320 0.030 0.000 0.214 272 A C 0.208 177.812 177.584 0.034 0.000 1.152 272 A CA 1.092 53.155 52.037 0.043 0.000 0.728 272 A CB -0.230 18.794 19.000 0.040 0.000 0.814 272 A HN 0.351 nan 8.150 nan 0.000 0.464 273 D N -1.247 119.170 120.400 0.027 0.000 2.894 273 D HA 0.270 4.928 4.640 0.030 0.000 0.273 273 D C 0.574 176.886 176.300 0.021 0.000 1.328 273 D CA 0.083 54.097 54.000 0.022 0.000 0.845 273 D CB 0.695 41.506 40.800 0.018 0.000 1.072 273 D HN 0.602 nan 8.370 nan 0.000 0.484 274 Q N -0.385 119.429 119.800 0.024 0.000 2.299 274 Q HA 0.102 4.460 4.340 0.030 0.000 0.170 274 Q C -0.468 175.547 176.000 0.024 0.000 0.664 274 Q CA -0.033 55.783 55.803 0.022 0.000 0.895 274 Q CB 0.759 29.509 28.738 0.021 0.000 1.203 274 Q HN 0.125 nan 8.270 nan 0.000 0.382 275 E N 0.000 120.218 120.200 0.030 0.000 2.725 275 E HA 0.000 4.368 4.350 0.030 0.000 0.291 275 E CA 0.000 56.419 56.400 0.033 0.000 0.976 275 E CB 0.000 29.720 29.700 0.034 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440