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 3i9b_1_J DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 0.517 121.019 120.500 0.004 0.000 3.891 3 R HA -0.303 4.037 4.340 -0.000 0.000 0.297 3 R C 0.858 177.157 176.300 -0.002 0.000 1.226 3 R CA 2.335 58.436 56.100 0.001 0.000 0.848 3 R CB -2.424 27.878 30.300 0.004 0.000 1.224 3 R HN 0.845 nan 8.270 nan 0.000 0.530 4 R N 0.958 121.458 120.500 -0.001 0.000 2.387 4 R HA -0.077 4.263 4.340 -0.000 0.000 0.203 4 R C -0.340 175.957 176.300 -0.005 0.000 1.121 4 R CA 1.017 57.116 56.100 -0.002 0.000 1.129 4 R CB -0.208 30.091 30.300 -0.001 0.000 0.905 4 R HN 0.693 nan 8.270 nan 0.000 0.477 5 R N -0.525 119.971 120.500 -0.006 0.000 2.695 5 R HA 0.277 4.617 4.340 -0.000 0.000 0.288 5 R C -0.809 175.485 176.300 -0.010 0.000 1.344 5 R CA -0.923 55.172 56.100 -0.008 0.000 1.005 5 R CB 0.641 30.938 30.300 -0.006 0.000 1.233 5 R HN -0.044 nan 8.270 nan 0.000 0.442 6 R N 2.148 122.640 120.500 -0.013 0.000 2.446 6 R HA -0.030 4.310 4.340 -0.000 0.000 0.209 6 R C 0.079 176.370 176.300 -0.016 0.000 1.175 6 R CA 0.784 56.874 56.100 -0.017 0.000 1.154 6 R CB -0.510 29.777 30.300 -0.022 0.000 0.824 6 R HN 0.830 nan 8.270 nan 0.000 0.485 7 A N 2.095 124.907 122.820 -0.012 0.000 1.732 7 A HA -0.220 4.100 4.320 -0.000 0.000 0.232 7 A C 0.148 177.723 177.584 -0.014 0.000 1.265 7 A CA 0.608 52.638 52.037 -0.012 0.000 0.721 7 A CB -1.012 17.981 19.000 -0.011 0.000 1.192 7 A HN 0.560 nan 8.150 nan 0.000 0.250 8 E N 0.381 120.573 120.200 -0.013 0.000 2.485 8 E HA 0.306 4.656 4.350 -0.000 0.000 0.266 8 E C 0.170 176.762 176.600 -0.014 0.000 1.137 8 E CA -0.071 56.321 56.400 -0.014 0.000 1.010 8 E CB 0.060 29.753 29.700 -0.011 0.000 0.986 8 E HN 0.846 nan 8.360 nan 0.000 0.460 9 V N 1.541 121.447 119.914 -0.015 0.000 2.415 9 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 9 V C 0.623 176.709 176.094 -0.013 0.000 1.042 9 V CA -0.500 61.791 62.300 -0.015 0.000 1.000 9 V CB -0.096 31.718 31.823 -0.016 0.000 1.015 9 V HN 0.577 nan 8.190 nan 0.000 0.478 10 R N 4.894 125.385 120.500 -0.014 0.000 2.446 10 R HA 0.080 4.420 4.340 -0.000 0.000 0.314 10 R C -0.041 176.252 176.300 -0.012 0.000 1.003 10 R CA 0.641 56.733 56.100 -0.013 0.000 1.018 10 R CB -0.141 30.151 30.300 -0.015 0.000 0.945 10 R HN 0.761 nan 8.270 nan 0.000 0.419 11 Q N 4.125 123.919 119.800 -0.009 0.000 2.278 11 Q HA 0.272 4.612 4.340 -0.000 0.000 0.257 11 Q C -0.517 175.479 176.000 -0.006 0.000 0.928 11 Q CA -0.829 54.970 55.803 -0.007 0.000 0.932 11 Q CB 1.349 30.084 28.738 -0.004 0.000 1.221 11 Q HN 0.460 nan 8.270 nan 0.000 0.434 12 L N 1.219 122.438 121.223 -0.008 0.000 2.470 12 L HA 0.105 4.445 4.340 -0.000 0.000 0.243 12 L C 0.522 177.390 176.870 -0.002 0.000 1.227 12 L CA -0.015 54.819 54.840 -0.009 0.000 0.824 12 L CB 0.123 42.173 42.059 -0.016 0.000 1.175 12 L HN 0.428 nan 8.230 nan 0.000 0.503 13 Q N 1.550 121.349 119.800 -0.002 0.000 2.241 13 Q HA 0.358 4.698 4.340 -0.000 0.000 0.254 13 Q C -2.196 173.812 176.000 0.014 0.000 0.917 13 Q CA -1.808 53.999 55.803 0.007 0.000 0.919 13 Q CB 1.369 30.112 28.738 0.008 0.000 1.237 13 Q HN 0.345 nan 8.270 nan 0.000 0.434 14 P HA -0.047 nan 4.420 nan 0.000 0.270 14 P C -0.395 176.941 177.300 0.059 0.000 1.223 14 P CA -0.067 63.059 63.100 0.043 0.000 0.785 14 P CB 0.810 32.541 31.700 0.051 0.000 0.923 15 D N 1.320 121.773 120.400 0.088 0.000 2.511 15 D HA 0.125 4.765 4.640 -0.000 0.000 0.276 15 D C -0.333 176.085 176.300 0.197 0.000 1.220 15 D CA -0.393 53.690 54.000 0.137 0.000 1.077 15 D CB 0.383 41.263 40.800 0.134 0.000 1.126 15 D HN 0.066 nan 8.370 nan 0.000 0.583 16 L N 0.504 121.886 121.223 0.264 0.000 2.260 16 L HA 0.143 4.483 4.340 -0.000 0.000 0.289 16 L C 0.902 177.962 176.870 0.315 0.000 1.057 16 L CA -0.372 54.585 54.840 0.194 0.000 0.811 16 L CB 0.474 42.570 42.059 0.061 0.000 1.184 16 L HN 0.565 nan 8.230 nan 0.000 0.429 17 V N 3.143 123.172 119.914 0.193 0.000 2.664 17 V HA -0.372 3.748 4.120 -0.000 0.000 0.157 17 V C 0.527 176.599 176.094 -0.036 0.000 1.135 17 V CA 1.500 63.843 62.300 0.071 0.000 1.675 17 V CB -2.481 29.359 31.823 0.028 0.000 1.387 17 V HN 0.785 nan 8.190 nan 0.000 1.090 18 Y N -0.633 119.729 120.300 0.103 0.000 2.820 18 Y HA 0.532 5.082 4.550 -0.000 0.000 0.261 18 Y C 1.853 177.787 175.900 0.058 0.000 1.123 18 Y CA 0.566 58.716 58.100 0.085 0.000 1.217 18 Y CB -0.106 38.414 38.460 0.101 0.000 1.432 18 Y HN 0.538 nan 8.280 nan 0.000 0.461 19 G N 2.202 111.140 108.800 0.231 0.000 2.350 19 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.298 19 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.298 19 G C 0.266 175.239 174.900 0.123 0.000 1.037 19 G CA 0.898 46.075 45.100 0.130 0.000 1.074 19 G HN 0.625 nan 8.290 nan 0.000 0.511 20 D N -1.313 119.163 120.400 0.127 0.000 2.149 20 D HA 0.044 4.684 4.640 -0.000 0.000 0.201 20 D C 2.034 178.370 176.300 0.060 0.000 0.972 20 D CA 1.792 55.849 54.000 0.095 0.000 0.835 20 D CB -0.242 40.574 40.800 0.027 0.000 0.966 20 D HN 1.729 nan 8.370 nan 0.000 0.476 21 V N -3.193 116.743 119.914 0.035 0.000 4.032 21 V HA -0.303 3.817 4.120 -0.000 0.000 0.231 21 V C 0.168 176.278 176.094 0.026 0.000 0.429 21 V CA 1.616 63.932 62.300 0.026 0.000 0.934 21 V CB -2.360 29.482 31.823 0.031 0.000 1.004 21 V HN 0.493 nan 8.190 nan 0.000 1.283 22 L N -1.895 119.341 121.223 0.022 0.000 2.024 22 L HA 0.476 4.816 4.340 -0.000 0.000 0.137 22 L C 1.931 178.805 176.870 0.007 0.000 1.357 22 L CA 1.620 56.495 54.840 0.059 0.000 1.059 22 L CB -0.361 41.783 42.059 0.141 0.000 2.165 22 L HN -0.015 nan 8.230 nan 0.000 0.478 23 V N 1.622 121.452 119.914 -0.139 0.000 2.277 23 V HA -0.399 3.721 4.120 -0.000 0.000 0.255 23 V C 2.671 178.487 176.094 -0.463 0.000 1.074 23 V CA 3.092 65.050 62.300 -0.570 0.000 1.058 23 V CB -1.881 29.496 31.823 -0.744 0.000 0.656 23 V HN 0.802 nan 8.190 nan 0.000 0.449 24 T N -0.345 114.042 114.554 -0.278 0.000 2.620 24 T HA -0.353 3.997 4.350 -0.000 0.000 0.267 24 T C 1.898 176.493 174.700 -0.175 0.000 1.044 24 T CA 2.206 64.185 62.100 -0.201 0.000 1.161 24 T CB -0.878 67.936 68.868 -0.089 0.000 0.862 24 T HN 0.636 nan 8.240 nan 0.000 0.438 25 A N 1.263 124.026 122.820 -0.095 0.000 1.877 25 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 25 A C 2.093 179.653 177.584 -0.041 0.000 1.186 25 A CA 1.730 53.738 52.037 -0.048 0.000 0.620 25 A CB -1.283 17.720 19.000 0.004 0.000 0.822 25 A HN 0.504 nan 8.150 nan 0.000 0.443 26 F N 0.492 120.341 119.950 -0.169 0.000 2.192 26 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 26 F C 1.676 177.323 175.800 -0.254 0.000 1.079 26 F CA 1.537 59.447 58.000 -0.149 0.000 1.303 26 F CB -0.281 38.681 39.000 -0.063 0.000 1.024 26 F HN 0.166 nan 8.300 nan 0.000 0.494 27 I N 0.576 120.842 120.570 -0.507 0.000 2.353 27 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 27 I C 2.130 178.056 176.117 -0.317 0.000 1.119 27 I CA 0.927 61.919 61.300 -0.513 0.000 1.417 27 I CB -0.964 36.778 38.000 -0.429 0.000 1.078 27 I HN 0.104 nan 8.210 nan 0.000 0.421 28 N N 1.171 119.737 118.700 -0.223 0.000 2.069 28 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 28 N C 1.576 176.996 175.510 -0.150 0.000 1.031 28 N CA 1.082 54.045 53.050 -0.145 0.000 0.852 28 N CB -0.371 38.055 38.487 -0.101 0.000 1.018 28 N HN 0.337 nan 8.380 nan 0.000 0.423 29 K N 0.885 121.179 120.400 -0.176 0.000 2.442 29 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 29 K C 1.644 178.127 176.600 -0.195 0.000 1.044 29 K CA 0.434 56.629 56.287 -0.154 0.000 0.948 29 K CB -0.011 32.418 32.500 -0.118 0.000 0.762 29 K HN 0.321 nan 8.250 nan 0.000 0.472 30 I N 0.042 120.449 120.570 -0.273 0.000 3.035 30 I HA 0.069 4.239 4.170 -0.000 0.000 0.271 30 I C 1.323 177.356 176.117 -0.140 0.000 1.190 30 I CA 0.065 61.221 61.300 -0.239 0.000 1.472 30 I CB -0.702 37.110 38.000 -0.313 0.000 1.116 30 I HN 0.120 nan 8.210 nan 0.000 0.443 31 M N 3.632 123.155 119.600 -0.129 0.000 2.720 31 M HA 0.022 4.502 4.480 -0.000 0.000 0.328 31 M C -0.134 176.131 176.300 -0.060 0.000 1.682 31 M CA 0.500 55.751 55.300 -0.082 0.000 1.381 31 M CB -0.140 32.414 32.600 -0.076 0.000 1.868 31 M HN 0.054 nan 8.290 nan 0.000 0.459 32 R N 4.191 124.663 120.500 -0.046 0.000 2.207 32 R HA 0.169 4.509 4.340 -0.000 0.000 0.334 32 R C -0.746 175.539 176.300 -0.025 0.000 1.013 32 R CA -0.162 55.918 56.100 -0.033 0.000 0.858 32 R CB 0.634 30.918 30.300 -0.028 0.000 1.094 32 R HN 0.742 nan 8.270 nan 0.000 0.457 33 D N 1.805 122.192 120.400 -0.022 0.000 2.846 33 D HA -0.112 4.528 4.640 -0.000 0.000 0.231 33 D C 0.206 176.496 176.300 -0.016 0.000 1.102 33 D CA 1.469 55.459 54.000 -0.016 0.000 0.744 33 D CB -1.019 39.773 40.800 -0.013 0.000 1.092 33 D HN 1.004 nan 8.370 nan 0.000 0.437 34 G N 0.887 109.675 108.800 -0.020 0.000 2.290 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.270 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.270 34 G C 0.261 175.152 174.900 -0.015 0.000 0.891 34 G CA 0.821 45.910 45.100 -0.018 0.000 1.321 34 G HN 0.436 nan 8.290 nan 0.000 0.425 35 K N 0.174 120.564 120.400 -0.018 0.000 3.439 35 K HA 0.196 4.516 4.320 -0.000 0.000 0.170 35 K C 1.238 177.831 176.600 -0.013 0.000 1.035 35 K CA -0.379 55.901 56.287 -0.012 0.000 0.794 35 K CB 0.745 33.239 32.500 -0.010 0.000 0.795 35 K HN 0.276 nan 8.250 nan 0.000 0.519 36 K N 0.944 121.335 120.400 -0.015 0.000 2.442 36 K HA -0.217 4.103 4.320 -0.000 0.000 0.200 36 K C 1.172 177.778 176.600 0.010 0.000 1.045 36 K CA 1.495 57.774 56.287 -0.014 0.000 0.937 36 K CB 0.036 32.527 32.500 -0.014 0.000 0.757 36 K HN 0.413 nan 8.250 nan 0.000 0.474 37 N N -0.119 118.589 118.700 0.013 0.000 2.022 37 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 37 N C 1.500 177.031 175.510 0.036 0.000 1.063 37 N CA 1.173 54.239 53.050 0.027 0.000 0.851 37 N CB -0.034 38.463 38.487 0.017 0.000 1.050 37 N HN 0.007 nan 8.380 nan 0.000 0.425 38 L N 1.354 122.590 121.223 0.020 0.000 2.189 38 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 38 L C 2.260 179.142 176.870 0.021 0.000 1.097 38 L CA 1.417 56.270 54.840 0.021 0.000 0.764 38 L CB -0.905 41.157 42.059 0.006 0.000 0.900 38 L HN 0.273 nan 8.230 nan 0.000 0.436 39 A N 0.019 122.842 122.820 0.006 0.000 1.821 39 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 39 A C 2.513 180.110 177.584 0.021 0.000 1.216 39 A CA 1.815 53.837 52.037 -0.024 0.000 0.615 39 A CB -1.318 17.648 19.000 -0.058 0.000 0.862 39 A HN 0.342 nan 8.150 nan 0.000 0.450 40 A N -0.474 122.383 122.820 0.061 0.000 2.042 40 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 40 A C 2.191 179.977 177.584 0.337 0.000 1.167 40 A CA 2.221 54.373 52.037 0.191 0.000 0.649 40 A CB -0.635 18.553 19.000 0.312 0.000 0.809 40 A HN 0.651 nan 8.150 nan 0.000 0.457 41 R N 0.007 120.633 120.500 0.210 0.000 2.096 41 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 41 R C 1.914 178.303 176.300 0.149 0.000 1.134 41 R CA 2.292 58.496 56.100 0.173 0.000 0.917 41 R CB -0.587 29.766 30.300 0.088 0.000 0.832 41 R HN 0.484 nan 8.270 nan 0.000 0.430 42 I N 0.544 121.170 120.570 0.093 0.000 2.399 42 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 42 I C 2.202 178.371 176.117 0.086 0.000 1.146 42 I CA 1.089 62.427 61.300 0.064 0.000 1.412 42 I CB -0.422 37.597 38.000 0.033 0.000 1.076 42 I HN 0.278 nan 8.210 nan 0.000 0.432 43 F N 1.477 121.398 119.950 -0.047 0.000 2.037 43 F HA -0.192 4.335 4.527 0.000 0.000 0.291 43 F C 2.389 178.132 175.800 -0.094 0.000 1.137 43 F CA 1.283 59.215 58.000 -0.114 0.000 1.178 43 F CB -0.983 37.838 39.000 -0.300 0.000 0.995 43 F HN -0.101 nan 8.300 nan 0.000 0.472 44 Y N 0.685 120.797 120.300 -0.313 0.000 2.193 44 Y HA -0.281 4.269 4.550 -0.000 0.000 0.285 44 Y C 2.489 178.238 175.900 -0.252 0.000 1.166 44 Y CA 1.638 59.514 58.100 -0.374 0.000 1.181 44 Y CB -0.965 37.457 38.460 -0.064 0.000 0.976 44 Y HN 0.165 nan 8.280 nan 0.000 0.520 45 D N -0.093 120.318 120.400 0.019 0.000 2.133 45 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 45 D C 2.209 178.480 176.300 -0.048 0.000 1.001 45 D CA 1.645 55.649 54.000 0.007 0.000 0.844 45 D CB -0.307 40.509 40.800 0.027 0.000 0.944 45 D HN 0.339 nan 8.370 nan 0.000 0.447 46 A N -0.465 122.289 122.820 -0.110 0.000 1.970 46 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 46 A C 2.594 180.098 177.584 -0.134 0.000 1.170 46 A CA 1.171 53.153 52.037 -0.091 0.000 0.645 46 A CB -0.756 18.224 19.000 -0.033 0.000 0.816 46 A HN 0.451 nan 8.150 nan 0.000 0.447 47 C N 0.141 119.259 119.300 -0.304 0.000 2.403 47 C HA -0.085 4.375 4.460 -0.000 0.000 0.282 47 C C 2.475 177.427 174.990 -0.064 0.000 1.297 47 C CA 1.204 60.084 59.018 -0.231 0.000 1.785 47 C CB -0.766 26.789 27.740 -0.308 0.000 1.963 47 C HN 0.464 nan 8.230 nan 0.000 0.507 48 K N 0.678 121.052 120.400 -0.043 0.000 2.243 48 K HA 0.153 4.473 4.320 -0.000 0.000 0.201 48 K C 1.596 178.203 176.600 0.011 0.000 1.051 48 K CA 0.730 57.017 56.287 0.000 0.000 0.970 48 K CB -0.342 32.163 32.500 0.009 0.000 0.755 48 K HN 0.414 nan 8.250 nan 0.000 0.465 49 I N 1.443 122.020 120.570 0.012 0.000 3.001 49 I HA -0.152 4.018 4.170 -0.000 0.000 0.268 49 I C 1.936 178.083 176.117 0.050 0.000 1.267 49 I CA 0.525 61.849 61.300 0.040 0.000 1.472 49 I CB -0.830 37.203 38.000 0.056 0.000 1.089 49 I HN -0.040 nan 8.210 nan 0.000 0.468 50 I N 0.922 121.513 120.570 0.035 0.000 2.060 50 I HA -0.253 3.917 4.170 -0.000 0.000 0.233 50 I C 2.500 178.638 176.117 0.035 0.000 1.054 50 I CA 1.268 62.592 61.300 0.040 0.000 1.318 50 I CB -1.301 36.719 38.000 0.034 0.000 1.054 50 I HN 0.264 nan 8.210 nan 0.000 0.395 51 Q N 0.820 120.638 119.800 0.029 0.000 2.294 51 Q HA -0.247 4.093 4.340 -0.000 0.000 0.215 51 Q C 1.830 177.844 176.000 0.023 0.000 1.000 51 Q CA 1.581 57.399 55.803 0.025 0.000 0.916 51 Q CB -0.530 28.221 28.738 0.022 0.000 0.932 51 Q HN 0.615 nan 8.270 nan 0.000 0.420 52 E N 0.765 120.981 120.200 0.026 0.000 2.022 52 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 52 E C 1.735 178.348 176.600 0.021 0.000 0.969 52 E CA 0.585 56.999 56.400 0.024 0.000 0.834 52 E CB -0.371 29.347 29.700 0.029 0.000 0.798 52 E HN 0.330 nan 8.360 nan 0.000 0.467 53 K N 0.529 120.944 120.400 0.025 0.000 2.574 53 K HA 0.003 4.323 4.320 -0.000 0.000 0.193 53 K C 0.533 177.140 176.600 0.011 0.000 1.035 53 K CA 0.544 56.838 56.287 0.012 0.000 0.982 53 K CB 0.084 32.587 32.500 0.004 0.000 0.795 53 K HN 0.034 nan 8.250 nan 0.000 0.491 54 T N -1.445 113.120 114.554 0.019 0.000 3.291 54 T HA 0.284 4.634 4.350 -0.000 0.000 0.344 54 T C -0.524 174.189 174.700 0.021 0.000 1.293 54 T CA -0.678 61.433 62.100 0.018 0.000 1.108 54 T CB 1.508 70.389 68.868 0.022 0.000 1.231 54 T HN 0.112 nan 8.240 nan 0.000 0.474 55 G N 3.733 112.543 108.800 0.018 0.000 3.581 55 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 55 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 55 G C 0.041 174.954 174.900 0.022 0.000 1.121 55 G CA -0.137 44.974 45.100 0.018 0.000 1.739 55 G HN 0.519 nan 8.290 nan 0.000 0.646 56 Q N 0.016 119.833 119.800 0.028 0.000 2.445 56 Q HA 0.392 4.732 4.340 -0.000 0.000 0.281 56 Q C -0.822 175.205 176.000 0.044 0.000 1.101 56 Q CA -0.745 55.080 55.803 0.035 0.000 0.833 56 Q CB 1.811 30.572 28.738 0.039 0.000 1.416 56 Q HN 0.310 nan 8.270 nan 0.000 0.451 57 E N 2.246 122.478 120.200 0.054 0.000 2.130 57 E HA 0.161 4.511 4.350 -0.000 0.000 0.284 57 E C -1.690 174.971 176.600 0.101 0.000 1.018 57 E CA -1.715 54.727 56.400 0.070 0.000 0.817 57 E CB 0.532 30.271 29.700 0.066 0.000 1.078 57 E HN 0.202 nan 8.360 nan 0.000 0.396 58 P HA -0.247 nan 4.420 nan 0.000 0.218 58 P C 1.100 178.512 177.300 0.188 0.000 1.147 58 P CA 0.733 63.903 63.100 0.117 0.000 0.827 58 P CB 0.332 32.064 31.700 0.054 0.000 0.778 59 L N -1.202 120.164 121.223 0.238 0.000 2.651 59 L HA -0.069 4.271 4.340 -0.000 0.000 0.236 59 L C 1.892 178.894 176.870 0.220 0.000 1.173 59 L CA 1.760 56.772 54.840 0.286 0.000 0.843 59 L CB -0.822 41.419 42.059 0.304 0.000 0.964 59 L HN -0.106 nan 8.230 nan 0.000 0.454 60 K N -3.177 117.326 120.400 0.171 0.000 2.511 60 K HA 0.178 4.498 4.320 -0.000 0.000 0.206 60 K C 1.629 178.292 176.600 0.105 0.000 1.333 60 K CA 0.436 56.798 56.287 0.125 0.000 0.957 60 K CB 0.616 33.166 32.500 0.084 0.000 1.172 60 K HN 0.038 nan 8.250 nan 0.000 0.547 61 V N 1.450 121.434 119.914 0.116 0.000 2.594 61 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 61 V C 1.727 177.878 176.094 0.095 0.000 1.069 61 V CA 1.702 64.055 62.300 0.088 0.000 1.082 61 V CB -0.413 31.464 31.823 0.090 0.000 0.680 61 V HN 0.231 nan 8.190 nan 0.000 0.469 62 F N 1.480 121.423 119.950 -0.012 0.000 2.243 62 F HA 0.065 4.592 4.527 -0.000 0.000 0.287 62 F C 2.392 178.148 175.800 -0.073 0.000 1.067 62 F CA 1.603 59.563 58.000 -0.066 0.000 1.304 62 F CB -0.221 38.758 39.000 -0.035 0.000 1.087 62 F HN 0.013 nan 8.300 nan 0.000 0.513 63 K N 0.921 121.414 120.400 0.155 0.000 2.000 63 K HA -0.303 4.017 4.320 -0.000 0.000 0.218 63 K C 2.096 178.636 176.600 -0.101 0.000 1.053 63 K CA 2.417 58.728 56.287 0.039 0.000 0.946 63 K CB -1.059 31.516 32.500 0.125 0.000 0.723 63 K HN 0.316 nan 8.250 nan 0.000 0.446 64 Q N -0.004 119.766 119.800 -0.051 0.000 2.020 64 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 64 Q C 2.054 177.988 176.000 -0.111 0.000 0.982 64 Q CA 2.451 58.218 55.803 -0.059 0.000 0.838 64 Q CB -0.972 27.753 28.738 -0.022 0.000 0.899 64 Q HN 0.436 nan 8.270 nan 0.000 0.423 65 A N -0.395 122.345 122.820 -0.135 0.000 1.929 65 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 65 A C 2.317 179.773 177.584 -0.214 0.000 1.211 65 A CA 2.237 54.177 52.037 -0.162 0.000 0.657 65 A CB -1.281 17.603 19.000 -0.194 0.000 0.827 65 A HN 0.300 nan 8.150 nan 0.000 0.462 66 V N -0.412 119.290 119.914 -0.352 0.000 2.261 66 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 66 V C 2.519 178.518 176.094 -0.158 0.000 1.047 66 V CA 2.475 64.575 62.300 -0.332 0.000 1.015 66 V CB -0.758 30.783 31.823 -0.470 0.000 0.642 66 V HN 0.733 nan 8.190 nan 0.000 0.446 67 E N 0.571 120.696 120.200 -0.125 0.000 2.331 67 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 67 E C 1.620 178.196 176.600 -0.040 0.000 1.008 67 E CA 1.051 57.414 56.400 -0.062 0.000 0.843 67 E CB -0.195 29.477 29.700 -0.046 0.000 0.761 67 E HN 0.570 nan 8.360 nan 0.000 0.507 68 N N -0.731 117.938 118.700 -0.051 0.000 2.270 68 N HA 0.033 4.773 4.740 -0.000 0.000 0.198 68 N C -0.606 174.898 175.510 -0.011 0.000 1.117 68 N CA 0.217 53.249 53.050 -0.030 0.000 0.845 68 N CB 1.429 39.894 38.487 -0.036 0.000 0.980 68 N HN -0.022 nan 8.380 nan 0.000 0.486 69 V N 0.638 120.555 119.914 0.005 0.000 2.771 69 V HA 0.220 4.340 4.120 -0.000 0.000 0.355 69 V C -0.191 175.996 176.094 0.155 0.000 1.289 69 V CA -0.290 62.059 62.300 0.081 0.000 1.231 69 V CB 0.280 32.158 31.823 0.093 0.000 1.396 69 V HN -0.063 nan 8.190 nan 0.000 0.628 70 K N 3.584 124.046 120.400 0.103 0.000 2.449 70 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 70 K C -2.744 173.930 176.600 0.123 0.000 0.989 70 K CA -1.744 54.609 56.287 0.110 0.000 0.916 70 K CB 2.403 34.925 32.500 0.038 0.000 1.136 70 K HN 0.130 nan 8.250 nan 0.000 0.439 71 P HA 0.032 nan 4.420 nan 0.000 0.266 71 P C 0.045 177.402 177.300 0.096 0.000 1.215 71 P CA -0.084 63.112 63.100 0.159 0.000 0.763 71 P CB 1.318 33.179 31.700 0.268 0.000 0.806 72 R N 3.716 124.253 120.500 0.063 0.000 2.075 72 R HA 0.133 4.473 4.340 -0.000 0.000 0.232 72 R C 0.905 177.234 176.300 0.048 0.000 1.126 72 R CA 1.641 57.768 56.100 0.044 0.000 0.963 72 R CB -0.077 30.240 30.300 0.029 0.000 0.858 72 R HN 0.530 nan 8.270 nan 0.000 0.435 73 M N -0.809 118.825 119.600 0.056 0.000 2.569 73 M HA 0.270 4.750 4.480 -0.000 0.000 0.279 73 M C -1.341 175.005 176.300 0.077 0.000 1.253 73 M CA -0.815 54.522 55.300 0.062 0.000 0.867 73 M CB 3.117 35.745 32.600 0.047 0.000 1.727 73 M HN 0.084 nan 8.290 nan 0.000 0.467 74 E N 0.072 120.325 120.200 0.089 0.000 2.459 74 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 74 E C -1.173 175.486 176.600 0.098 0.000 0.987 74 E CA -1.150 55.309 56.400 0.098 0.000 0.828 74 E CB 1.738 31.516 29.700 0.130 0.000 1.428 74 E HN 0.462 nan 8.360 nan 0.000 0.457 75 V N -0.640 119.331 119.914 0.095 0.000 2.408 75 V HA 0.510 4.630 4.120 -0.000 0.000 0.267 75 V C -0.184 175.967 176.094 0.095 0.000 1.047 75 V CA -0.581 61.775 62.300 0.093 0.000 0.937 75 V CB 0.263 32.133 31.823 0.079 0.000 0.999 75 V HN 0.593 nan 8.190 nan 0.000 0.472 76 R N 3.616 124.174 120.500 0.097 0.000 2.312 76 R HA 0.375 4.715 4.340 -0.000 0.000 0.310 76 R C 0.224 176.543 176.300 0.032 0.000 1.064 76 R CA -0.210 55.943 56.100 0.089 0.000 0.983 76 R CB 1.549 31.938 30.300 0.149 0.000 1.139 76 R HN 0.918 nan 8.270 nan 0.000 0.536 77 S N 2.503 118.216 115.700 0.022 0.000 2.575 77 S HA 0.037 4.507 4.470 -0.000 0.000 0.295 77 S C 0.202 174.763 174.600 -0.064 0.000 1.267 77 S CA 0.317 58.513 58.200 -0.008 0.000 1.074 77 S CB 0.281 63.481 63.200 0.001 0.000 0.829 77 S HN 0.450 nan 8.310 nan 0.000 0.497 78 R N 2.036 122.487 120.500 -0.082 0.000 3.212 78 R HA 0.538 4.878 4.340 -0.000 0.000 0.240 78 R C 0.227 176.446 176.300 -0.134 0.000 1.470 78 R CA -0.869 55.118 56.100 -0.187 0.000 1.041 78 R CB 0.116 30.212 30.300 -0.340 0.000 1.494 78 R HN 0.782 nan 8.270 nan 0.000 0.502 79 R N 0.063 120.413 120.500 -0.249 0.000 3.160 79 R HA 0.008 4.348 4.340 -0.000 0.000 0.289 79 R C -0.465 175.779 176.300 -0.093 0.000 1.014 79 R CA 0.933 56.902 56.100 -0.219 0.000 1.188 79 R CB -0.024 30.068 30.300 -0.347 0.000 1.177 79 R HN 0.416 nan 8.270 nan 0.000 0.523 80 V N 0.383 120.237 119.914 -0.100 0.000 3.888 80 V HA -0.152 3.968 4.120 -0.000 0.000 0.545 80 V C 0.257 176.423 176.094 0.120 0.000 0.721 80 V CA 1.784 64.082 62.300 -0.003 0.000 2.107 80 V CB -0.623 31.173 31.823 -0.045 0.000 2.481 80 V HN 1.361 nan 8.190 nan 0.000 0.522 81 G N 4.090 112.927 108.800 0.062 0.000 2.623 81 G HA2 0.265 4.225 3.960 -0.000 0.000 0.281 81 G HA3 0.265 4.225 3.960 -0.000 0.000 0.281 81 G C 1.552 176.467 174.900 0.024 0.000 1.087 81 G CA 0.672 45.802 45.100 0.051 0.000 1.244 81 G HN 3.110 nan 8.290 nan 0.000 0.544 82 G N 0.090 108.895 108.800 0.009 0.000 2.280 82 G HA2 0.238 4.198 3.960 -0.000 0.000 0.282 82 G HA3 0.238 4.198 3.960 -0.000 0.000 0.282 82 G C 1.302 176.201 174.900 -0.002 0.000 1.000 82 G CA 1.529 46.628 45.100 -0.001 0.000 0.751 82 G HN 2.883 nan 8.290 nan 0.000 0.515 83 A N -1.902 120.925 122.820 0.010 0.000 2.171 83 A HA -0.102 4.218 4.320 -0.000 0.000 0.261 83 A C 0.851 178.437 177.584 0.003 0.000 1.376 83 A CA 1.086 53.131 52.037 0.014 0.000 0.712 83 A CB -1.487 17.505 19.000 -0.012 0.000 1.171 83 A HN 0.858 nan 8.150 nan 0.000 0.312 84 N N -0.742 117.960 118.700 0.004 0.000 2.184 84 N HA 0.181 4.921 4.740 -0.000 0.000 0.206 84 N C 0.106 175.460 175.510 -0.262 0.000 1.151 84 N CA 0.450 53.425 53.050 -0.124 0.000 0.878 84 N CB 0.179 38.557 38.487 -0.182 0.000 1.014 84 N HN 0.715 nan 8.380 nan 0.000 0.512 85 Y N 0.942 121.115 120.300 -0.212 0.000 2.344 85 Y HA 0.294 4.844 4.550 -0.000 0.000 0.330 85 Y C 1.068 176.815 175.900 -0.254 0.000 1.330 85 Y CA 0.051 57.915 58.100 -0.394 0.000 1.479 85 Y CB 0.778 38.991 38.460 -0.411 0.000 1.428 85 Y HN -0.111 nan 8.280 nan 0.000 0.544 86 Q N -0.310 119.445 119.800 -0.075 0.000 2.052 86 Q HA 0.218 4.558 4.340 -0.000 0.000 0.250 86 Q C -1.219 174.838 176.000 0.095 0.000 0.851 86 Q CA -0.184 55.639 55.803 0.033 0.000 1.029 86 Q CB 0.932 29.714 28.738 0.073 0.000 1.274 86 Q HN 0.353 nan 8.270 nan 0.000 0.411 87 V N 4.148 124.106 119.914 0.075 0.000 2.839 87 V HA -0.089 4.031 4.120 -0.000 0.000 0.296 87 V C -1.826 174.341 176.094 0.122 0.000 1.239 87 V CA 0.266 62.639 62.300 0.121 0.000 1.349 87 V CB -0.202 31.657 31.823 0.060 0.000 0.852 87 V HN 0.239 nan 8.190 nan 0.000 0.504 88 P HA 0.364 nan 4.420 nan 0.000 0.297 88 P C -0.713 176.658 177.300 0.118 0.000 1.342 88 P CA -0.523 62.643 63.100 0.109 0.000 0.801 88 P CB 1.371 33.121 31.700 0.084 0.000 0.920 89 M N 1.834 121.516 119.600 0.137 0.000 2.753 89 M HA 0.386 4.866 4.480 -0.000 0.000 0.299 89 M C 0.786 177.143 176.300 0.095 0.000 1.219 89 M CA -1.015 54.373 55.300 0.147 0.000 0.900 89 M CB 0.860 33.592 32.600 0.220 0.000 1.628 89 M HN 0.324 nan 8.290 nan 0.000 0.502 90 E N 0.203 120.444 120.200 0.069 0.000 2.314 90 E HA 0.458 4.808 4.350 -0.000 0.000 0.262 90 E C -0.941 175.685 176.600 0.043 0.000 1.093 90 E CA -0.761 55.666 56.400 0.045 0.000 0.908 90 E CB 0.972 30.685 29.700 0.022 0.000 1.091 90 E HN 0.281 nan 8.360 nan 0.000 0.425 91 V N 1.961 121.898 119.914 0.038 0.000 2.350 91 V HA 0.102 4.222 4.120 -0.000 0.000 0.276 91 V C 0.025 176.125 176.094 0.011 0.000 1.028 91 V CA -0.733 61.587 62.300 0.034 0.000 0.860 91 V CB 1.210 33.064 31.823 0.052 0.000 0.990 91 V HN 0.605 nan 8.190 nan 0.000 0.453 92 S N 8.320 124.018 115.700 -0.003 0.000 2.558 92 S HA 0.048 4.518 4.470 -0.000 0.000 0.293 92 S C -0.801 173.789 174.600 -0.017 0.000 1.292 92 S CA -0.405 57.785 58.200 -0.017 0.000 1.063 92 S CB 0.790 63.974 63.200 -0.027 0.000 0.831 92 S HN 0.749 nan 8.310 nan 0.000 0.499 93 P HA -0.204 nan 4.420 nan 0.000 0.215 93 P C 1.087 178.373 177.300 -0.024 0.000 1.157 93 P CA 1.344 64.434 63.100 -0.016 0.000 0.874 93 P CB 0.122 31.814 31.700 -0.014 0.000 0.790 94 R N -0.497 119.987 120.500 -0.027 0.000 2.127 94 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 94 R C 2.781 179.055 176.300 -0.044 0.000 1.134 94 R CA 1.310 57.391 56.100 -0.032 0.000 0.975 94 R CB -0.481 29.800 30.300 -0.030 0.000 0.865 94 R HN 0.194 nan 8.270 nan 0.000 0.447 95 R N 0.912 121.386 120.500 -0.043 0.000 2.100 95 R HA -0.057 4.283 4.340 -0.000 0.000 0.220 95 R C 2.056 178.309 176.300 -0.079 0.000 1.091 95 R CA 0.937 57.002 56.100 -0.060 0.000 0.986 95 R CB 0.157 30.434 30.300 -0.038 0.000 0.888 95 R HN 0.268 nan 8.270 nan 0.000 0.444 96 Q N 0.143 119.916 119.800 -0.046 0.000 2.248 96 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 96 Q C 1.819 177.776 176.000 -0.072 0.000 0.984 96 Q CA 1.582 57.364 55.803 -0.036 0.000 0.875 96 Q CB -0.067 28.668 28.738 -0.006 0.000 0.910 96 Q HN 0.272 nan 8.270 nan 0.000 0.433 97 Q N 0.951 120.708 119.800 -0.071 0.000 1.809 97 Q HA -0.156 4.184 4.340 -0.000 0.000 0.269 97 Q C 2.043 177.972 176.000 -0.119 0.000 0.984 97 Q CA 2.401 58.160 55.803 -0.074 0.000 0.885 97 Q CB -0.551 28.156 28.738 -0.052 0.000 0.933 97 Q HN 0.232 nan 8.270 nan 0.000 0.422 98 S N 0.771 116.396 115.700 -0.125 0.000 2.393 98 S HA -0.274 4.196 4.470 -0.000 0.000 0.235 98 S C 1.983 176.404 174.600 -0.299 0.000 1.061 98 S CA 1.799 59.901 58.200 -0.162 0.000 1.129 98 S CB -0.965 62.151 63.200 -0.141 0.000 1.011 98 S HN 0.426 nan 8.310 nan 0.000 0.436 99 L N 1.341 122.303 121.223 -0.435 0.000 1.978 99 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 99 L C 2.858 179.106 176.870 -1.036 0.000 1.075 99 L CA 1.538 55.809 54.840 -0.949 0.000 0.767 99 L CB -1.041 40.425 42.059 -0.988 0.000 0.890 99 L HN 0.418 nan 8.230 nan 0.000 0.434 100 A N 0.401 122.936 122.820 -0.474 0.000 1.859 100 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 100 A C 2.162 179.710 177.584 -0.060 0.000 1.242 100 A CA 2.423 54.408 52.037 -0.087 0.000 0.661 100 A CB -1.234 17.736 19.000 -0.051 0.000 0.842 100 A HN 0.402 nan 8.150 nan 0.000 0.455 101 L N -1.235 119.944 121.223 -0.074 0.000 2.011 101 L HA -0.347 3.993 4.340 -0.000 0.000 0.225 101 L C 2.811 179.734 176.870 0.089 0.000 1.084 101 L CA 2.423 57.300 54.840 0.060 0.000 0.791 101 L CB -0.824 41.288 42.059 0.087 0.000 0.898 101 L HN 0.549 nan 8.230 nan 0.000 0.440 102 R N -0.402 120.053 120.500 -0.075 0.000 2.115 102 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 102 R C 2.299 178.639 176.300 0.066 0.000 1.133 102 R CA 2.470 58.523 56.100 -0.078 0.000 0.935 102 R CB -0.371 29.774 30.300 -0.259 0.000 0.853 102 R HN 0.390 nan 8.270 nan 0.000 0.433 103 W N 0.640 121.968 121.300 0.047 0.000 2.321 103 W HA -0.201 4.459 4.660 -0.000 0.000 0.306 103 W C 2.058 178.614 176.519 0.060 0.000 1.217 103 W CA 0.516 57.885 57.345 0.040 0.000 1.257 103 W CB -0.902 28.569 29.460 0.019 0.000 1.145 103 W HN 0.218 nan 8.180 nan 0.000 0.509 104 L N -0.341 121.062 121.223 0.299 0.000 2.012 104 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 104 L C 2.245 179.286 176.870 0.285 0.000 1.073 104 L CA 1.506 56.499 54.840 0.255 0.000 0.748 104 L CB -1.869 40.325 42.059 0.225 0.000 0.891 104 L HN -0.110 nan 8.230 nan 0.000 0.431 105 V N -0.352 119.730 119.914 0.280 0.000 2.307 105 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 105 V C 2.599 178.767 176.094 0.123 0.000 1.045 105 V CA 1.410 63.809 62.300 0.166 0.000 1.024 105 V CB -0.582 31.277 31.823 0.060 0.000 0.651 105 V HN 0.501 nan 8.190 nan 0.000 0.449 106 Q N 0.140 120.025 119.800 0.140 0.000 2.020 106 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 106 Q C 2.480 178.548 176.000 0.113 0.000 0.982 106 Q CA 1.829 57.706 55.803 0.124 0.000 0.838 106 Q CB -0.494 28.345 28.738 0.168 0.000 0.899 106 Q HN 0.643 nan 8.270 nan 0.000 0.423 107 A N 1.442 124.343 122.820 0.134 0.000 1.908 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 107 A C 2.343 179.983 177.584 0.093 0.000 1.181 107 A CA 1.728 53.825 52.037 0.099 0.000 0.627 107 A CB -0.981 18.078 19.000 0.099 0.000 0.818 107 A HN 0.411 nan 8.150 nan 0.000 0.445 108 A N 0.569 123.459 122.820 0.117 0.000 1.842 108 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 108 A C 1.957 179.584 177.584 0.071 0.000 1.206 108 A CA 1.942 54.044 52.037 0.108 0.000 0.630 108 A CB -0.970 18.117 19.000 0.144 0.000 0.839 108 A HN 0.582 nan 8.150 nan 0.000 0.447 109 N N -0.311 118.427 118.700 0.062 0.000 2.132 109 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 109 N C 1.868 177.400 175.510 0.038 0.000 1.015 109 N CA 1.621 54.695 53.050 0.040 0.000 0.864 109 N CB -0.387 38.121 38.487 0.035 0.000 1.006 109 N HN 0.536 nan 8.380 nan 0.000 0.430 110 Q N 1.099 120.927 119.800 0.046 0.000 1.975 110 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 110 Q C 0.454 176.476 176.000 0.036 0.000 0.990 110 Q CA 0.950 56.776 55.803 0.039 0.000 0.845 110 Q CB -0.444 28.318 28.738 0.041 0.000 0.913 110 Q HN 0.458 nan 8.270 nan 0.000 0.420 111 R N 1.460 121.986 120.500 0.044 0.000 2.531 111 R HA -0.133 4.207 4.340 -0.000 0.000 0.273 111 R C -1.653 174.671 176.300 0.040 0.000 0.974 111 R CA 0.162 56.291 56.100 0.048 0.000 1.088 111 R CB -0.449 29.889 30.300 0.064 0.000 0.880 111 R HN 0.238 nan 8.270 nan 0.000 0.426 112 P HA 0.030 nan 4.420 nan 0.000 0.253 112 P C -0.858 176.465 177.300 0.039 0.000 1.459 112 P CA 0.298 63.420 63.100 0.037 0.000 0.908 112 P CB 0.406 32.128 31.700 0.036 0.000 1.470 113 E N 1.432 121.653 120.200 0.036 0.000 2.166 113 E HA 0.077 4.427 4.350 -0.000 0.000 0.279 113 E C 1.399 178.000 176.600 0.001 0.000 1.095 113 E CA -0.237 56.174 56.400 0.018 0.000 0.888 113 E CB 0.671 30.349 29.700 -0.037 0.000 1.041 113 E HN 0.155 nan 8.360 nan 0.000 0.414 114 R N 2.289 122.794 120.500 0.009 0.000 2.154 114 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 114 R C 1.226 177.524 176.300 -0.004 0.000 1.121 114 R CA 1.348 57.451 56.100 0.006 0.000 0.915 114 R CB -0.552 29.755 30.300 0.010 0.000 0.856 114 R HN 0.375 nan 8.270 nan 0.000 0.431 115 R N 0.772 121.264 120.500 -0.012 0.000 2.357 115 R HA 0.252 4.592 4.340 -0.000 0.000 0.296 115 R C 1.081 177.363 176.300 -0.029 0.000 1.052 115 R CA 0.436 56.526 56.100 -0.016 0.000 0.988 115 R CB 1.149 31.440 30.300 -0.014 0.000 1.025 115 R HN 0.258 nan 8.270 nan 0.000 0.469 116 A N 4.170 126.979 122.820 -0.018 0.000 1.986 116 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 116 A C 1.986 179.558 177.584 -0.020 0.000 1.171 116 A CA 2.032 54.059 52.037 -0.016 0.000 0.640 116 A CB -0.572 18.423 19.000 -0.009 0.000 0.811 116 A HN 0.886 nan 8.150 nan 0.000 0.451 117 A N -0.097 122.709 122.820 -0.023 0.000 1.930 117 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 117 A C 2.294 179.836 177.584 -0.070 0.000 1.175 117 A CA 1.866 53.891 52.037 -0.020 0.000 0.627 117 A CB -1.179 17.815 19.000 -0.010 0.000 0.815 117 A HN 1.191 nan 8.150 nan 0.000 0.443 118 V N -1.605 118.229 119.914 -0.132 0.000 2.594 118 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 118 V C 2.139 177.902 176.094 -0.551 0.000 1.069 118 V CA 1.941 64.046 62.300 -0.326 0.000 1.082 118 V CB -0.959 30.695 31.823 -0.281 0.000 0.680 118 V HN 0.537 nan 8.190 nan 0.000 0.469 119 R N 0.101 120.450 120.500 -0.252 0.000 2.055 119 R HA 0.084 4.424 4.340 -0.000 0.000 0.228 119 R C 2.480 178.776 176.300 -0.005 0.000 1.143 119 R CA 1.702 57.722 56.100 -0.132 0.000 0.945 119 R CB -0.552 29.731 30.300 -0.029 0.000 0.841 119 R HN 0.393 nan 8.270 nan 0.000 0.429 120 I N 1.575 122.185 120.570 0.067 0.000 2.185 120 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 120 I C 2.581 178.812 176.117 0.191 0.000 1.088 120 I CA 1.669 63.100 61.300 0.217 0.000 1.347 120 I CB -1.297 36.874 38.000 0.285 0.000 1.041 120 I HN 0.206 nan 8.210 nan 0.000 0.415 121 A N 0.565 123.442 122.820 0.095 0.000 1.821 121 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 121 A C 2.180 179.881 177.584 0.195 0.000 1.216 121 A CA 1.758 53.866 52.037 0.119 0.000 0.615 121 A CB -1.446 17.609 19.000 0.092 0.000 0.862 121 A HN 0.495 nan 8.150 nan 0.000 0.450 122 H N -1.231 117.875 119.070 0.060 0.000 2.268 122 H HA -0.257 4.299 4.556 -0.000 0.000 0.288 122 H C 2.247 177.605 175.328 0.051 0.000 1.088 122 H CA 1.607 57.684 56.048 0.047 0.000 1.182 122 H CB -0.172 29.615 29.762 0.043 0.000 1.348 122 H HN 0.574 nan 8.280 nan 0.000 0.499 123 E N 1.196 121.524 120.200 0.212 0.000 2.114 123 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 123 E C 2.217 178.878 176.600 0.101 0.000 1.008 123 E CA 1.023 57.505 56.400 0.137 0.000 0.810 123 E CB -0.424 29.358 29.700 0.137 0.000 0.739 123 E HN 0.413 nan 8.360 nan 0.000 0.456 124 L N -0.714 120.578 121.223 0.114 0.000 2.275 124 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 124 L C 2.205 179.100 176.870 0.041 0.000 1.119 124 L CA 0.782 55.656 54.840 0.058 0.000 0.790 124 L CB -0.098 42.028 42.059 0.112 0.000 0.919 124 L HN 0.313 nan 8.230 nan 0.000 0.443 125 M N -1.050 118.593 119.600 0.072 0.000 2.155 125 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 125 M C 1.733 178.050 176.300 0.028 0.000 1.092 125 M CA 1.335 56.666 55.300 0.051 0.000 1.153 125 M CB -0.553 32.086 32.600 0.064 0.000 1.316 125 M HN 0.051 nan 8.290 nan 0.000 0.431 126 D N 1.331 121.752 120.400 0.036 0.000 2.191 126 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 126 D C 1.918 178.222 176.300 0.007 0.000 1.003 126 D CA 1.853 55.864 54.000 0.019 0.000 0.867 126 D CB -0.561 40.257 40.800 0.030 0.000 0.926 126 D HN 0.410 nan 8.370 nan 0.000 0.450 127 A N 1.238 124.062 122.820 0.006 0.000 1.845 127 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 127 A C 2.363 179.931 177.584 -0.028 0.000 1.195 127 A CA 2.373 54.401 52.037 -0.015 0.000 0.616 127 A CB -1.005 17.977 19.000 -0.030 0.000 0.832 127 A HN 0.253 nan 8.150 nan 0.000 0.443 128 A N -0.587 122.214 122.820 -0.031 0.000 2.131 128 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 128 A C 1.810 179.384 177.584 -0.016 0.000 1.158 128 A CA 2.122 54.140 52.037 -0.031 0.000 0.665 128 A CB -0.396 18.592 19.000 -0.020 0.000 0.795 128 A HN 0.573 nan 8.150 nan 0.000 0.460 129 E N -0.503 119.690 120.200 -0.011 0.000 2.479 129 E HA 0.260 4.610 4.350 -0.000 0.000 0.193 129 E C 0.984 177.577 176.600 -0.011 0.000 1.049 129 E CA 0.663 57.058 56.400 -0.008 0.000 0.870 129 E CB -0.642 29.055 29.700 -0.005 0.000 0.944 129 E HN 0.752 nan 8.360 nan 0.000 0.492 130 G N 1.935 110.726 108.800 -0.015 0.000 2.333 130 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.296 130 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.296 130 G C 0.559 175.450 174.900 -0.016 0.000 1.059 130 G CA 0.847 45.937 45.100 -0.017 0.000 1.050 130 G HN 0.440 nan 8.290 nan 0.000 0.508 131 K N -0.794 119.598 120.400 -0.014 0.000 2.601 131 K HA 0.279 4.599 4.320 -0.000 0.000 0.214 131 K C 1.324 177.919 176.600 -0.009 0.000 1.628 131 K CA 0.493 56.773 56.287 -0.012 0.000 1.036 131 K CB 0.062 32.556 32.500 -0.009 0.000 1.352 131 K HN 0.829 nan 8.250 nan 0.000 0.607 132 G N 0.575 109.372 108.800 -0.005 0.000 2.414 132 G HA2 0.204 4.164 3.960 -0.000 0.000 0.236 132 G HA3 0.204 4.164 3.960 -0.000 0.000 0.236 132 G C 0.961 175.858 174.900 -0.006 0.000 1.293 132 G CA 0.183 45.286 45.100 0.005 0.000 0.869 132 G HN 0.280 nan 8.290 nan 0.000 0.556 133 G N 1.733 110.534 108.800 0.002 0.000 2.475 133 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.220 133 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.220 133 G C 1.968 176.846 174.900 -0.036 0.000 1.125 133 G CA 1.594 46.685 45.100 -0.015 0.000 0.755 133 G HN 1.020 nan 8.290 nan 0.000 0.565 134 A N 0.027 122.844 122.820 -0.005 0.000 1.978 134 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 134 A C 2.552 180.093 177.584 -0.072 0.000 1.170 134 A CA 1.887 53.924 52.037 0.000 0.000 0.636 134 A CB -0.424 18.627 19.000 0.084 0.000 0.810 134 A HN 0.315 nan 8.150 nan 0.000 0.448 135 V N 0.033 119.912 119.914 -0.057 0.000 2.591 135 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 135 V C 2.463 178.479 176.094 -0.129 0.000 1.053 135 V CA 1.753 64.006 62.300 -0.079 0.000 1.068 135 V CB -0.549 31.248 31.823 -0.044 0.000 0.689 135 V HN 0.461 nan 8.190 nan 0.000 0.462 136 K N 0.708 121.037 120.400 -0.117 0.000 2.160 136 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 136 K C 2.142 178.625 176.600 -0.196 0.000 1.047 136 K CA 1.424 57.637 56.287 -0.122 0.000 0.930 136 K CB -0.147 32.297 32.500 -0.092 0.000 0.720 136 K HN 0.388 nan 8.250 nan 0.000 0.450 137 K N 0.528 120.746 120.400 -0.303 0.000 2.103 137 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 137 K C 2.132 178.378 176.600 -0.591 0.000 1.052 137 K CA 0.735 56.709 56.287 -0.521 0.000 0.945 137 K CB -0.080 31.905 32.500 -0.858 0.000 0.722 137 K HN 0.123 nan 8.250 nan 0.000 0.443 138 K N 1.741 121.857 120.400 -0.473 0.000 2.009 138 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 138 K C 1.727 178.221 176.600 -0.177 0.000 1.049 138 K CA 1.749 57.858 56.287 -0.296 0.000 0.929 138 K CB 0.035 32.472 32.500 -0.105 0.000 0.714 138 K HN 0.172 nan 8.250 nan 0.000 0.440 139 E N 0.571 120.688 120.200 -0.140 0.000 2.017 139 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 139 E C 1.908 178.449 176.600 -0.097 0.000 0.997 139 E CA 1.480 57.826 56.400 -0.091 0.000 0.804 139 E CB -0.287 29.369 29.700 -0.075 0.000 0.757 139 E HN 0.360 nan 8.360 nan 0.000 0.448 140 D N 0.370 120.695 120.400 -0.125 0.000 2.218 140 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 140 D C 1.786 178.028 176.300 -0.096 0.000 1.007 140 D CA 1.125 55.058 54.000 -0.111 0.000 0.879 140 D CB 0.028 40.742 40.800 -0.143 0.000 0.918 140 D HN -0.015 nan 8.370 nan 0.000 0.449 141 V N 0.145 119.983 119.914 -0.126 0.000 2.255 141 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 141 V C 2.309 178.390 176.094 -0.022 0.000 1.038 141 V CA 1.889 64.148 62.300 -0.069 0.000 1.008 141 V CB -0.527 31.250 31.823 -0.076 0.000 0.645 141 V HN 0.235 nan 8.190 nan 0.000 0.449 142 E N -0.209 119.976 120.200 -0.025 0.000 2.209 142 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 142 E C 2.414 179.010 176.600 -0.007 0.000 0.993 142 E CA 0.968 57.366 56.400 -0.003 0.000 0.819 142 E CB -0.150 29.547 29.700 -0.005 0.000 0.745 142 E HN 0.500 nan 8.360 nan 0.000 0.477 143 R N 0.215 120.702 120.500 -0.021 0.000 2.082 143 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 143 R C 2.499 178.795 176.300 -0.007 0.000 1.136 143 R CA 1.469 57.558 56.100 -0.018 0.000 0.935 143 R CB -0.327 29.957 30.300 -0.027 0.000 0.842 143 R HN 0.194 nan 8.270 nan 0.000 0.430 144 M N 0.530 120.127 119.600 -0.004 0.000 2.471 144 M HA -0.280 4.200 4.480 -0.000 0.000 0.260 144 M C 2.579 178.893 176.300 0.025 0.000 1.065 144 M CA 2.167 57.475 55.300 0.012 0.000 1.075 144 M CB -1.300 31.312 32.600 0.019 0.000 1.258 144 M HN 0.286 nan 8.290 nan 0.000 0.457 145 A N -0.272 122.567 122.820 0.032 0.000 1.929 145 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 145 A C 2.018 179.616 177.584 0.025 0.000 1.211 145 A CA 2.547 54.609 52.037 0.041 0.000 0.657 145 A CB -0.945 18.080 19.000 0.040 0.000 0.827 145 A HN 0.571 nan 8.150 nan 0.000 0.462 146 E N 0.071 120.276 120.200 0.010 0.000 2.021 146 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 146 E C 1.533 178.125 176.600 -0.013 0.000 1.015 146 E CA 1.565 57.963 56.400 -0.003 0.000 0.824 146 E CB -0.511 29.184 29.700 -0.008 0.000 0.762 146 E HN 0.540 nan 8.360 nan 0.000 0.454 147 A N 0.234 123.046 122.820 -0.014 0.000 2.810 147 A HA 0.084 4.404 4.320 -0.000 0.000 0.247 147 A C 0.512 178.074 177.584 -0.036 0.000 1.576 147 A CA 0.290 52.309 52.037 -0.030 0.000 1.294 147 A CB -0.624 18.361 19.000 -0.025 0.000 0.976 147 A HN 0.260 nan 8.150 nan 0.000 0.631 148 N N -0.873 117.806 118.700 -0.035 0.000 1.938 148 N HA 0.019 4.759 4.740 -0.000 0.000 0.225 148 N C 0.834 176.311 175.510 -0.054 0.000 1.400 148 N CA -0.090 52.941 53.050 -0.030 0.000 0.772 148 N CB 0.239 38.789 38.487 0.104 0.000 1.124 148 N HN 0.518 nan 8.380 nan 0.000 0.513 149 R N 1.180 121.649 120.500 -0.052 0.000 2.417 149 R HA -0.012 4.328 4.340 -0.000 0.000 0.220 149 R C 1.742 177.989 176.300 -0.089 0.000 1.128 149 R CA 0.823 56.892 56.100 -0.051 0.000 1.048 149 R CB -0.080 30.196 30.300 -0.040 0.000 0.835 149 R HN 0.154 nan 8.270 nan 0.000 0.483 150 A N 1.717 124.415 122.820 -0.203 0.000 2.037 150 A HA -0.182 4.138 4.320 -0.000 0.000 0.200 150 A C 0.894 178.338 177.584 -0.232 0.000 1.230 150 A CA 1.058 52.900 52.037 -0.326 0.000 0.695 150 A CB -0.884 17.702 19.000 -0.690 0.000 0.883 150 A HN 0.433 nan 8.150 nan 0.000 0.502 151 Y N -0.796 119.447 120.300 -0.096 0.000 3.040 151 Y HA 0.616 5.166 4.550 0.000 0.000 0.392 151 Y C 1.304 177.068 175.900 -0.226 0.000 1.105 151 Y CA -0.996 56.938 58.100 -0.277 0.000 1.950 151 Y CB -1.749 36.566 38.460 -0.241 0.000 2.014 151 Y HN 0.270 nan 8.280 nan 0.000 0.433 152 A N -0.529 122.331 122.820 0.067 0.000 2.081 152 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 152 A C 1.407 178.982 177.584 -0.015 0.000 1.158 152 A CA 0.148 52.210 52.037 0.041 0.000 0.724 152 A CB -0.590 18.390 19.000 -0.034 0.000 0.826 152 A HN 0.633 nan 8.150 nan 0.000 0.463 153 H N -1.301 117.794 119.070 0.041 0.000 2.682 153 H HA 0.094 4.650 4.556 -0.000 0.000 0.293 153 H C 0.223 175.686 175.328 0.225 0.000 1.080 153 H CA 0.461 56.566 56.048 0.095 0.000 1.189 153 H CB -0.275 29.522 29.762 0.059 0.000 1.311 153 H HN 0.742 nan 8.280 nan 0.000 0.599 154 Y N -0.416 119.941 120.300 0.095 0.000 2.458 154 Y HA -0.059 4.491 4.550 0.000 0.000 0.254 154 Y C 1.884 177.801 175.900 0.029 0.000 1.120 154 Y CA -0.529 57.571 58.100 0.000 0.000 1.282 154 Y CB 0.883 39.258 38.460 -0.142 0.000 1.109 154 Y HN 0.121 nan 8.280 nan 0.000 0.526 155 R N 0.876 121.520 120.500 0.239 0.000 3.135 155 R HA -0.317 4.023 4.340 -0.000 0.000 0.689 155 R C -0.447 176.124 176.300 0.452 0.000 0.241 155 R CA 2.804 59.061 56.100 0.261 0.000 2.098 155 R CB -0.845 29.572 30.300 0.195 0.000 0.683 155 R HN 0.485 nan 8.270 nan 0.000 0.675 156 W N 0.000 121.318 121.300 0.030 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.352 57.345 0.012 0.000 1.226 156 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535