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 3fdq_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEIRKLLQEI KKQVDNPGNS STTEIKKMAS EAGIDEQTAE EIYHLLTEFY DATA SEQUENCE QAVEEHGGIE KYMHSNISWL KIELELLSAC YQIAILEDMK VLDISEMLSL DATA SEQUENCE NDLRIFPKTP SQLQNTYYKL KKELIQVEDI PKNKPGRKRK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 5 E N 2.294 122.492 120.200 -0.004 0.000 2.569 5 E HA 0.160 4.511 4.350 0.000 0.000 0.205 5 E C 1.116 177.713 176.600 -0.005 0.000 1.006 5 E CA -0.138 56.260 56.400 -0.004 0.000 0.985 5 E CB 0.424 30.122 29.700 -0.003 0.000 1.060 5 E HN 0.595 nan 8.360 nan 0.000 0.460 6 I N 1.276 121.842 120.570 -0.008 0.000 2.286 6 I HA -0.227 3.944 4.170 0.000 0.000 0.248 6 I C 2.360 178.470 176.117 -0.012 0.000 1.115 6 I CA 1.506 62.800 61.300 -0.010 0.000 1.392 6 I CB -0.044 37.946 38.000 -0.016 0.000 1.065 6 I HN 0.008 nan 8.210 nan 0.000 0.418 7 R N 0.546 121.039 120.500 -0.012 0.000 2.073 7 R HA -0.170 4.170 4.340 0.000 0.000 0.234 7 R C 2.274 178.573 176.300 -0.002 0.000 1.134 7 R CA 1.611 57.705 56.100 -0.009 0.000 0.952 7 R CB -0.197 30.097 30.300 -0.008 0.000 0.850 7 R HN 0.302 nan 8.270 nan 0.000 0.433 8 K N 0.302 120.701 120.400 -0.002 0.000 2.148 8 K HA -0.145 4.175 4.320 0.000 0.000 0.204 8 K C 2.050 178.650 176.600 0.001 0.000 1.050 8 K CA 0.958 57.245 56.287 0.001 0.000 0.942 8 K CB -0.161 32.338 32.500 -0.000 0.000 0.724 8 K HN 0.143 nan 8.250 nan 0.000 0.446 9 L N 1.437 122.659 121.223 -0.001 0.000 2.027 9 L HA -0.131 4.209 4.340 0.000 0.000 0.206 9 L C 1.892 178.764 176.870 0.004 0.000 1.074 9 L CA 1.509 56.349 54.840 -0.001 0.000 0.745 9 L CB -0.380 41.677 42.059 -0.003 0.000 0.898 9 L HN 0.086 nan 8.230 nan 0.000 0.433 10 L N -0.748 120.477 121.223 0.003 0.000 2.083 10 L HA -0.245 4.096 4.340 0.000 0.000 0.209 10 L C 2.690 179.567 176.870 0.012 0.000 1.083 10 L CA 1.690 56.532 54.840 0.005 0.000 0.752 10 L CB -0.648 41.410 42.059 -0.002 0.000 0.899 10 L HN 0.498 nan 8.230 nan 0.000 0.433 11 Q N 0.246 120.054 119.800 0.013 0.000 2.096 11 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 11 Q C 2.110 178.124 176.000 0.024 0.000 0.982 11 Q CA 2.013 57.828 55.803 0.020 0.000 0.850 11 Q CB 0.065 28.812 28.738 0.016 0.000 0.901 11 Q HN 0.321 nan 8.270 nan 0.000 0.422 12 E N 0.439 120.649 120.200 0.018 0.000 2.106 12 E HA -0.123 4.227 4.350 0.000 0.000 0.192 12 E C 1.740 178.361 176.600 0.035 0.000 0.984 12 E CA 1.079 57.490 56.400 0.018 0.000 0.806 12 E CB -0.242 29.460 29.700 0.004 0.000 0.750 12 E HN 0.501 nan 8.360 nan 0.000 0.458 13 I N 0.507 121.101 120.570 0.040 0.000 2.163 13 I HA -0.293 3.877 4.170 0.000 0.000 0.243 13 I C 2.537 178.712 176.117 0.097 0.000 1.085 13 I CA 1.517 62.871 61.300 0.090 0.000 1.347 13 I CB -0.282 37.762 38.000 0.073 0.000 1.044 13 I HN 0.129 nan 8.210 nan 0.000 0.408 14 K N 1.423 121.852 120.400 0.048 0.000 2.097 14 K HA -0.246 4.075 4.320 0.000 0.000 0.205 14 K C 2.230 178.881 176.600 0.085 0.000 1.050 14 K CA 1.485 57.806 56.287 0.057 0.000 0.938 14 K CB -0.056 32.487 32.500 0.070 0.000 0.718 14 K HN 0.100 nan 8.250 nan 0.000 0.442 15 K N 0.138 120.577 120.400 0.066 0.000 2.063 15 K HA -0.200 4.120 4.320 0.000 0.000 0.208 15 K C 2.145 178.787 176.600 0.070 0.000 1.048 15 K CA 1.570 57.891 56.287 0.056 0.000 0.928 15 K CB 0.092 32.614 32.500 0.037 0.000 0.713 15 K HN 0.167 nan 8.250 nan 0.000 0.442 16 Q N 0.177 120.034 119.800 0.096 0.000 2.083 16 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 16 Q C 2.262 178.373 176.000 0.185 0.000 0.969 16 Q CA 1.132 57.019 55.803 0.139 0.000 0.838 16 Q CB -0.275 28.556 28.738 0.154 0.000 0.900 16 Q HN 0.196 nan 8.270 nan 0.000 0.436 17 V N 2.072 122.079 119.914 0.155 0.000 2.407 17 V HA -0.219 3.901 4.120 0.000 0.000 0.248 17 V C 1.509 177.646 176.094 0.071 0.000 1.055 17 V CA 1.917 64.222 62.300 0.009 0.000 1.049 17 V CB -0.472 31.261 31.823 -0.149 0.000 0.662 17 V HN 0.250 nan 8.190 nan 0.000 0.455 18 D N -0.235 120.224 120.400 0.098 0.000 2.312 18 D HA -0.028 4.612 4.640 0.000 0.000 0.211 18 D C 0.890 177.211 176.300 0.034 0.000 0.964 18 D CA 0.870 54.909 54.000 0.064 0.000 0.877 18 D CB -0.110 40.717 40.800 0.046 0.000 0.924 18 D HN 0.492 nan 8.370 nan 0.000 0.515 19 N N 0.129 118.857 118.700 0.047 0.000 2.785 19 N HA 0.099 4.839 4.740 0.000 0.000 0.224 19 N C -2.868 172.672 175.510 0.051 0.000 1.448 19 N CA -1.095 51.976 53.050 0.035 0.000 0.748 19 N CB 1.132 39.633 38.487 0.024 0.000 1.385 19 N HN -0.192 nan 8.380 nan 0.000 0.538 20 P HA 0.394 nan 4.420 nan 0.000 0.275 20 P C 0.029 177.363 177.300 0.058 0.000 1.228 20 P CA 0.069 63.224 63.100 0.092 0.000 0.786 20 P CB 1.623 33.393 31.700 0.116 0.000 0.927 21 G N 1.333 110.162 108.800 0.049 0.000 2.725 21 G HA2 0.195 4.155 3.960 0.000 0.000 0.288 21 G HA3 0.195 4.155 3.960 0.000 0.000 0.288 21 G C 0.445 175.356 174.900 0.019 0.000 1.399 21 G CA -0.599 44.516 45.100 0.026 0.000 0.859 21 G HN 0.350 nan 8.290 nan 0.000 0.479 22 N N 0.002 118.709 118.700 0.012 0.000 2.520 22 N HA -0.104 4.637 4.740 0.000 0.000 0.185 22 N C 1.995 177.498 175.510 -0.012 0.000 1.068 22 N CA 1.350 54.404 53.050 0.007 0.000 0.911 22 N CB 0.292 38.784 38.487 0.007 0.000 0.961 22 N HN 0.485 nan 8.380 nan 0.000 0.446 23 S N -1.945 113.741 115.700 -0.023 0.000 2.539 23 S HA 0.247 4.717 4.470 0.000 0.000 0.221 23 S C 1.712 176.265 174.600 -0.078 0.000 0.987 23 S CA -0.430 57.746 58.200 -0.041 0.000 0.929 23 S CB 0.305 63.487 63.200 -0.030 0.000 0.832 23 S HN -0.053 nan 8.310 nan 0.000 0.492 24 S N 3.016 118.660 115.700 -0.094 0.000 2.359 24 S HA -0.160 4.310 4.470 0.000 0.000 0.222 24 S C 2.300 176.699 174.600 -0.336 0.000 1.038 24 S CA 2.320 60.411 58.200 -0.181 0.000 1.051 24 S CB -1.043 62.067 63.200 -0.150 0.000 0.944 24 S HN 0.938 nan 8.310 nan 0.000 0.433 25 T N -0.430 113.893 114.554 -0.386 0.000 2.915 25 T HA -0.058 4.292 4.350 0.000 0.000 0.269 25 T C 1.768 176.351 174.700 -0.196 0.000 1.071 25 T CA 1.656 63.521 62.100 -0.392 0.000 1.132 25 T CB -0.864 67.858 68.868 -0.243 0.000 0.878 25 T HN 0.313 nan 8.240 nan 0.000 0.479 26 T N 2.017 116.493 114.554 -0.130 0.000 2.777 26 T HA -0.023 4.328 4.350 0.000 0.000 0.266 26 T C 1.901 176.553 174.700 -0.080 0.000 1.040 26 T CA 1.364 63.416 62.100 -0.080 0.000 1.141 26 T CB -0.252 68.583 68.868 -0.054 0.000 0.868 26 T HN 0.583 nan 8.240 nan 0.000 0.444 27 E N 0.549 120.694 120.200 -0.093 0.000 2.106 27 E HA -0.030 4.320 4.350 0.000 0.000 0.192 27 E C 2.131 178.682 176.600 -0.082 0.000 0.984 27 E CA 0.810 57.165 56.400 -0.075 0.000 0.806 27 E CB -0.215 29.443 29.700 -0.070 0.000 0.750 27 E HN 0.471 nan 8.360 nan 0.000 0.458 28 I N 1.170 121.664 120.570 -0.126 0.000 2.252 28 I HA -0.265 3.905 4.170 0.000 0.000 0.245 28 I C 2.588 178.661 176.117 -0.074 0.000 1.102 28 I CA 1.024 62.256 61.300 -0.114 0.000 1.385 28 I CB -0.189 37.694 38.000 -0.195 0.000 1.064 28 I HN 0.025 nan 8.210 nan 0.000 0.414 29 K N 1.537 121.893 120.400 -0.075 0.000 2.026 29 K HA -0.261 4.059 4.320 0.000 0.000 0.208 29 K C 2.253 178.834 176.600 -0.032 0.000 1.048 29 K CA 1.643 57.905 56.287 -0.043 0.000 0.929 29 K CB -0.053 32.425 32.500 -0.037 0.000 0.713 29 K HN 0.123 nan 8.250 nan 0.000 0.439 30 K N 0.624 121.003 120.400 -0.035 0.000 2.026 30 K HA -0.184 4.137 4.320 0.000 0.000 0.208 30 K C 2.253 178.840 176.600 -0.022 0.000 1.048 30 K CA 1.740 58.011 56.287 -0.026 0.000 0.929 30 K CB -0.148 32.335 32.500 -0.027 0.000 0.713 30 K HN 0.189 nan 8.250 nan 0.000 0.439 31 M N 0.252 119.837 119.600 -0.026 0.000 2.117 31 M HA -0.169 4.311 4.480 0.000 0.000 0.262 31 M C 2.025 178.316 176.300 -0.015 0.000 1.065 31 M CA 1.833 57.121 55.300 -0.020 0.000 1.114 31 M CB -0.122 32.464 32.600 -0.022 0.000 1.361 31 M HN 0.292 nan 8.290 nan 0.000 0.408 32 A N -0.807 122.003 122.820 -0.016 0.000 1.877 32 A HA -0.182 4.138 4.320 0.000 0.000 0.216 32 A C 2.184 179.763 177.584 -0.007 0.000 1.186 32 A CA 2.167 54.198 52.037 -0.010 0.000 0.620 32 A CB -1.204 17.791 19.000 -0.008 0.000 0.822 32 A HN 0.599 nan 8.150 nan 0.000 0.443 33 S N -0.223 115.471 115.700 -0.009 0.000 2.359 33 S HA -0.223 4.248 4.470 0.000 0.000 0.224 33 S C 1.853 176.450 174.600 -0.006 0.000 1.035 33 S CA 1.781 59.977 58.200 -0.007 0.000 1.018 33 S CB -0.474 62.721 63.200 -0.008 0.000 0.876 33 S HN 0.657 nan 8.310 nan 0.000 0.448 34 E N 0.505 120.701 120.200 -0.007 0.000 2.265 34 E HA -0.056 4.294 4.350 0.000 0.000 0.196 34 E C 1.898 178.496 176.600 -0.005 0.000 0.996 34 E CA 0.910 57.307 56.400 -0.006 0.000 0.832 34 E CB -0.187 29.509 29.700 -0.007 0.000 0.756 34 E HN 0.631 nan 8.360 nan 0.000 0.491 35 A N 0.277 123.094 122.820 -0.005 0.000 2.308 35 A HA 0.336 4.656 4.320 0.000 0.000 0.217 35 A C 1.693 179.276 177.584 -0.002 0.000 1.216 35 A CA 0.597 52.632 52.037 -0.003 0.000 0.864 35 A CB 0.021 19.019 19.000 -0.004 0.000 0.902 35 A HN 0.279 nan 8.150 nan 0.000 0.499 36 G N -0.492 108.307 108.800 -0.002 0.000 2.153 36 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 36 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 36 G C 0.071 174.972 174.900 0.001 0.000 0.994 36 G CA 0.489 45.589 45.100 0.000 0.000 0.698 36 G HN 0.481 nan 8.290 nan 0.000 0.521 37 I N 0.460 121.031 120.570 0.001 0.000 2.440 37 I HA 0.244 4.414 4.170 0.000 0.000 0.294 37 I C 0.587 176.707 176.117 0.005 0.000 0.995 37 I CA -0.779 60.522 61.300 0.003 0.000 1.306 37 I CB 1.116 39.117 38.000 0.002 0.000 1.407 37 I HN 0.103 nan 8.210 nan 0.000 0.501 38 D N 4.673 125.078 120.400 0.008 0.000 2.502 38 D HA -0.074 4.566 4.640 0.000 0.000 0.249 38 D C 1.036 177.343 176.300 0.013 0.000 1.188 38 D CA 0.647 54.654 54.000 0.011 0.000 0.890 38 D CB 0.743 41.551 40.800 0.014 0.000 1.140 38 D HN 0.488 nan 8.370 nan 0.000 0.505 39 E N 2.319 122.526 120.200 0.010 0.000 2.072 39 E HA -0.253 4.098 4.350 0.000 0.000 0.191 39 E C 1.578 178.192 176.600 0.023 0.000 0.985 39 E CA 0.696 57.103 56.400 0.011 0.000 0.801 39 E CB 0.058 29.761 29.700 0.005 0.000 0.750 39 E HN 0.644 nan 8.360 nan 0.000 0.452 40 Q N 0.414 120.228 119.800 0.024 0.000 2.050 40 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 40 Q C 2.249 178.277 176.000 0.047 0.000 0.980 40 Q CA 2.286 58.109 55.803 0.034 0.000 0.840 40 Q CB -0.068 28.685 28.738 0.024 0.000 0.898 40 Q HN 0.383 nan 8.270 nan 0.000 0.424 41 T N -1.933 112.645 114.554 0.039 0.000 2.867 41 T HA 0.019 4.369 4.350 0.000 0.000 0.268 41 T C 1.835 176.567 174.700 0.052 0.000 1.057 41 T CA 0.946 63.072 62.100 0.044 0.000 1.136 41 T CB -0.372 68.516 68.868 0.034 0.000 0.874 41 T HN 0.344 nan 8.240 nan 0.000 0.466 42 A N 2.085 124.931 122.820 0.044 0.000 1.877 42 A HA -0.082 4.238 4.320 0.000 0.000 0.216 42 A C 2.482 180.110 177.584 0.073 0.000 1.186 42 A CA 1.352 53.414 52.037 0.042 0.000 0.620 42 A CB -0.493 18.519 19.000 0.020 0.000 0.822 42 A HN 0.451 nan 8.150 nan 0.000 0.443 43 E N -0.339 119.916 120.200 0.093 0.000 2.106 43 E HA -0.196 4.154 4.350 0.000 0.000 0.192 43 E C 1.941 178.729 176.600 0.312 0.000 0.984 43 E CA 1.214 57.721 56.400 0.178 0.000 0.806 43 E CB -0.382 29.428 29.700 0.184 0.000 0.750 43 E HN 0.868 nan 8.360 nan 0.000 0.458 44 E N 0.901 121.223 120.200 0.204 0.000 2.085 44 E HA -0.184 4.166 4.350 0.000 0.000 0.194 44 E C 2.195 178.884 176.600 0.148 0.000 0.994 44 E CA 0.926 57.435 56.400 0.181 0.000 0.801 44 E CB -0.112 29.646 29.700 0.096 0.000 0.743 44 E HN 0.199 nan 8.360 nan 0.000 0.453 45 I N 0.266 120.895 120.570 0.098 0.000 2.226 45 I HA -0.265 3.906 4.170 0.000 0.000 0.245 45 I C 2.385 178.503 176.117 0.002 0.000 1.100 45 I CA 1.208 62.532 61.300 0.040 0.000 1.374 45 I CB -0.385 37.633 38.000 0.029 0.000 1.057 45 I HN 0.271 nan 8.210 nan 0.000 0.413 46 Y N 1.356 121.595 120.300 -0.103 0.000 2.165 46 Y HA -0.323 4.227 4.550 0.001 0.000 0.286 46 Y C 2.729 178.455 175.900 -0.289 0.000 1.155 46 Y CA 1.851 59.816 58.100 -0.225 0.000 1.164 46 Y CB -0.377 37.901 38.460 -0.303 0.000 0.978 46 Y HN 0.222 nan 8.280 nan 0.000 0.513 47 H N -0.415 118.652 119.070 -0.006 0.000 2.395 47 H HA -0.068 4.488 4.556 0.000 0.000 0.299 47 H C 2.390 177.642 175.328 -0.127 0.000 1.070 47 H CA 1.681 57.676 56.048 -0.088 0.000 1.356 47 H CB -0.266 29.522 29.762 0.044 0.000 1.401 47 H HN 0.392 nan 8.280 nan 0.000 0.524 48 L N 0.176 121.403 121.223 0.006 0.000 2.056 48 L HA -0.167 4.173 4.340 0.000 0.000 0.207 48 L C 2.573 179.376 176.870 -0.111 0.000 1.078 48 L CA 0.450 55.276 54.840 -0.023 0.000 0.749 48 L CB -0.284 41.772 42.059 -0.004 0.000 0.901 48 L HN 0.138 nan 8.230 nan 0.000 0.433 49 L N -0.485 120.597 121.223 -0.236 0.000 2.046 49 L HA -0.172 4.169 4.340 0.000 0.000 0.208 49 L C 2.452 179.019 176.870 -0.506 0.000 1.077 49 L CA 1.998 56.583 54.840 -0.424 0.000 0.747 49 L CB -0.753 40.999 42.059 -0.513 0.000 0.896 49 L HN 0.137 nan 8.230 nan 0.000 0.432 50 T N -0.445 113.832 114.554 -0.461 0.000 2.684 50 T HA -0.200 4.150 4.350 0.000 0.000 0.267 50 T C 1.681 176.280 174.700 -0.168 0.000 1.036 50 T CA 1.847 63.727 62.100 -0.368 0.000 1.148 50 T CB -0.205 68.400 68.868 -0.438 0.000 0.863 50 T HN 0.480 nan 8.240 nan 0.000 0.436 51 E N 0.252 120.394 120.200 -0.097 0.000 2.051 51 E HA -0.103 4.247 4.350 0.000 0.000 0.192 51 E C 1.929 178.562 176.600 0.055 0.000 0.991 51 E CA 0.968 57.366 56.400 -0.004 0.000 0.799 51 E CB -0.291 29.427 29.700 0.030 0.000 0.748 51 E HN 0.413 nan 8.360 nan 0.000 0.449 52 F N 1.088 120.965 119.950 -0.122 0.000 2.095 52 F HA -0.264 4.263 4.527 0.000 0.000 0.298 52 F C 1.946 177.772 175.800 0.043 0.000 1.104 52 F CA 1.404 59.357 58.000 -0.078 0.000 1.232 52 F CB -0.486 38.420 39.000 -0.156 0.000 0.987 52 F HN 0.026 nan 8.300 nan 0.000 0.475 53 Y N 0.939 121.011 120.300 -0.381 0.000 2.352 53 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 53 Y C 2.566 178.286 175.900 -0.300 0.000 1.136 53 Y CA 1.112 58.928 58.100 -0.473 0.000 1.227 53 Y CB -1.396 36.873 38.460 -0.319 0.000 0.991 53 Y HN 0.324 nan 8.280 nan 0.000 0.545 54 Q N -0.624 119.160 119.800 -0.027 0.000 2.079 54 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 54 Q C 2.570 178.544 176.000 -0.043 0.000 0.974 54 Q CA 1.255 57.037 55.803 -0.035 0.000 0.840 54 Q CB -0.264 28.463 28.738 -0.018 0.000 0.898 54 Q HN 0.422 nan 8.270 nan 0.000 0.430 55 A N 0.526 123.331 122.820 -0.025 0.000 1.902 55 A HA -0.142 4.179 4.320 0.000 0.000 0.217 55 A C 2.355 179.944 177.584 0.008 0.000 1.181 55 A CA 1.301 53.360 52.037 0.037 0.000 0.623 55 A CB -0.769 18.296 19.000 0.107 0.000 0.818 55 A HN 0.202 nan 8.150 nan 0.000 0.443 56 V N 0.455 120.228 119.914 -0.235 0.000 2.287 56 V HA -0.249 3.871 4.120 0.000 0.000 0.248 56 V C 2.560 178.578 176.094 -0.126 0.000 1.053 56 V CA 2.229 64.324 62.300 -0.341 0.000 1.027 56 V CB -0.751 30.743 31.823 -0.549 0.000 0.646 56 V HN 0.522 nan 8.190 nan 0.000 0.447 57 E N 0.106 120.231 120.200 -0.125 0.000 2.153 57 E HA -0.213 4.137 4.350 0.000 0.000 0.194 57 E C 2.132 178.700 176.600 -0.053 0.000 0.988 57 E CA 1.122 57.473 56.400 -0.082 0.000 0.811 57 E CB -0.265 29.386 29.700 -0.082 0.000 0.746 57 E HN 0.723 nan 8.360 nan 0.000 0.466 58 E N -0.201 119.964 120.200 -0.058 0.000 2.347 58 E HA -0.089 4.261 4.350 0.000 0.000 0.196 58 E C 1.067 177.553 176.600 -0.189 0.000 1.008 58 E CA 0.380 56.712 56.400 -0.113 0.000 0.852 58 E CB 0.005 29.625 29.700 -0.133 0.000 0.783 58 E HN 0.351 nan 8.360 nan 0.000 0.505 59 H N -0.678 118.369 119.070 -0.039 0.000 2.507 59 H HA 0.168 4.724 4.556 0.000 0.000 0.294 59 H C 1.092 176.436 175.328 0.028 0.000 1.064 59 H CA 0.631 56.687 56.048 0.013 0.000 1.138 59 H CB 0.988 30.773 29.762 0.038 0.000 1.515 59 H HN 0.337 nan 8.280 nan 0.000 0.547 60 G N 0.243 109.078 108.800 0.058 0.000 2.175 60 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 60 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 60 G C 0.631 175.544 174.900 0.021 0.000 0.982 60 G CA 0.104 45.228 45.100 0.039 0.000 0.641 60 G HN 0.930 nan 8.290 nan 0.000 0.527 61 G N -1.635 107.170 108.800 0.009 0.000 2.515 61 G HA2 0.246 4.206 3.960 0.000 0.000 0.686 61 G HA3 0.246 4.206 3.960 0.000 0.000 0.686 61 G C 0.502 175.387 174.900 -0.025 0.000 1.274 61 G CA 0.091 45.168 45.100 -0.037 0.000 0.874 61 G HN 1.420 nan 8.290 nan 0.000 0.631 62 I N 0.385 120.903 120.570 -0.086 0.000 2.208 62 I HA -0.072 4.098 4.170 0.000 0.000 0.245 62 I C 2.288 178.358 176.117 -0.077 0.000 1.097 62 I CA 2.963 64.218 61.300 -0.076 0.000 1.363 62 I CB -0.245 37.668 38.000 -0.145 0.000 1.051 62 I HN 0.820 nan 8.210 nan 0.000 0.413 63 E N -0.030 120.113 120.200 -0.095 0.000 2.047 63 E HA -0.304 4.046 4.350 0.000 0.000 0.191 63 E C 2.196 178.695 176.600 -0.169 0.000 0.987 63 E CA 1.152 57.459 56.400 -0.155 0.000 0.799 63 E CB -0.132 29.545 29.700 -0.039 0.000 0.752 63 E HN 0.274 nan 8.360 nan 0.000 0.449 64 K N -0.043 120.341 120.400 -0.027 0.000 2.097 64 K HA -0.207 4.113 4.320 0.000 0.000 0.206 64 K C 1.896 178.516 176.600 0.033 0.000 1.049 64 K CA 1.552 57.859 56.287 0.034 0.000 0.933 64 K CB -0.586 31.953 32.500 0.064 0.000 0.717 64 K HN 0.321 nan 8.250 nan 0.000 0.442 65 Y N -0.064 120.178 120.300 -0.096 0.000 2.220 65 Y HA -0.076 4.474 4.550 0.001 0.000 0.291 65 Y C 1.788 177.595 175.900 -0.156 0.000 1.129 65 Y CA 1.699 59.740 58.100 -0.099 0.000 1.161 65 Y CB -0.001 38.398 38.460 -0.102 0.000 0.997 65 Y HN -0.030 nan 8.280 nan 0.000 0.522 66 M N -0.658 118.666 119.600 -0.460 0.000 2.435 66 M HA -0.227 4.253 4.480 0.000 0.000 0.262 66 M C 0.748 176.774 176.300 -0.456 0.000 1.065 66 M CA 1.824 56.777 55.300 -0.578 0.000 1.076 66 M CB -0.315 31.958 32.600 -0.545 0.000 1.403 66 M HN 0.469 nan 8.290 nan 0.000 0.454 67 H N -1.721 117.240 119.070 -0.182 0.000 2.755 67 H HA 0.184 4.741 4.556 0.001 0.000 0.273 67 H C 1.281 176.544 175.328 -0.108 0.000 1.055 67 H CA -0.407 55.566 56.048 -0.124 0.000 1.191 67 H CB 0.435 30.157 29.762 -0.068 0.000 1.536 67 H HN 0.258 nan 8.280 nan 0.000 0.529 68 S N 0.515 116.181 115.700 -0.057 0.000 2.632 68 S HA -0.092 4.379 4.470 0.000 0.000 0.254 68 S C 1.124 175.698 174.600 -0.044 0.000 1.291 68 S CA -0.256 57.932 58.200 -0.019 0.000 0.974 68 S CB 0.651 63.858 63.200 0.013 0.000 1.016 68 S HN 0.335 nan 8.310 nan 0.000 0.579 69 N N -0.811 117.887 118.700 -0.002 0.000 2.322 69 N HA 0.245 4.985 4.740 0.000 0.000 0.194 69 N C -0.618 174.889 175.510 -0.004 0.000 1.126 69 N CA -0.038 53.013 53.050 0.001 0.000 0.845 69 N CB -0.449 38.056 38.487 0.030 0.000 0.976 69 N HN 0.581 nan 8.380 nan 0.000 0.475 70 I N 0.044 120.591 120.570 -0.037 0.000 2.321 70 I HA 0.116 4.287 4.170 0.000 0.000 0.291 70 I C 1.020 177.060 176.117 -0.128 0.000 0.998 70 I CA -0.384 60.910 61.300 -0.010 0.000 1.227 70 I CB 1.737 39.784 38.000 0.078 0.000 1.368 70 I HN 0.014 nan 8.210 nan 0.000 0.466 71 S N 5.584 121.260 115.700 -0.040 0.000 2.371 71 S HA 0.080 4.551 4.470 0.000 0.000 0.221 71 S C -0.247 174.174 174.600 -0.299 0.000 1.036 71 S CA 0.716 58.828 58.200 -0.146 0.000 0.965 71 S CB 0.258 63.502 63.200 0.075 0.000 0.845 71 S HN 0.554 nan 8.310 nan 0.000 0.475 72 W N 0.378 121.732 121.300 0.090 0.000 3.138 72 W HA 0.593 5.253 4.660 -0.000 0.000 0.331 72 W C -1.181 175.432 176.519 0.157 0.000 1.166 72 W CA -0.720 56.714 57.345 0.147 0.000 1.212 72 W CB 0.983 30.479 29.460 0.061 0.000 1.399 72 W HN -0.049 nan 8.180 nan 0.000 0.514 73 L N 2.488 123.959 121.223 0.413 0.000 2.360 73 L HA 0.353 4.693 4.340 0.000 0.000 0.271 73 L C 1.768 178.761 176.870 0.205 0.000 1.057 73 L CA -0.733 54.259 54.840 0.254 0.000 0.803 73 L CB 1.438 43.615 42.059 0.198 0.000 1.207 73 L HN 0.638 nan 8.230 nan 0.000 0.445 74 K N 1.519 122.008 120.400 0.149 0.000 2.044 74 K HA -0.235 4.085 4.320 0.000 0.000 0.210 74 K C 1.778 178.428 176.600 0.083 0.000 1.049 74 K CA 1.836 58.183 56.287 0.101 0.000 0.927 74 K CB -0.077 32.472 32.500 0.082 0.000 0.713 74 K HN 0.567 nan 8.250 nan 0.000 0.443 75 I N 1.860 122.488 120.570 0.096 0.000 2.361 75 I HA -0.208 3.962 4.170 0.000 0.000 0.251 75 I C 2.135 178.259 176.117 0.012 0.000 1.133 75 I CA 1.521 62.865 61.300 0.074 0.000 1.413 75 I CB -0.226 37.844 38.000 0.117 0.000 1.073 75 I HN 0.328 nan 8.210 nan 0.000 0.424 76 E N 0.048 120.232 120.200 -0.027 0.000 2.106 76 E HA -0.196 4.154 4.350 0.000 0.000 0.192 76 E C 2.226 178.894 176.600 0.113 0.000 0.984 76 E CA 1.123 57.398 56.400 -0.209 0.000 0.806 76 E CB -0.111 29.482 29.700 -0.179 0.000 0.750 76 E HN 0.553 nan 8.360 nan 0.000 0.458 77 L N 0.473 121.751 121.223 0.092 0.000 2.109 77 L HA -0.112 4.229 4.340 0.000 0.000 0.207 77 L C 2.328 179.196 176.870 -0.003 0.000 1.086 77 L CA 0.958 55.783 54.840 -0.025 0.000 0.760 77 L CB -0.300 41.704 42.059 -0.092 0.000 0.910 77 L HN 0.138 nan 8.230 nan 0.000 0.437 78 E N 0.200 120.413 120.200 0.022 0.000 2.077 78 E HA -0.262 4.088 4.350 0.000 0.000 0.193 78 E C 2.107 178.742 176.600 0.060 0.000 0.989 78 E CA 1.145 57.562 56.400 0.028 0.000 0.800 78 E CB -0.147 29.570 29.700 0.028 0.000 0.746 78 E HN 0.246 nan 8.360 nan 0.000 0.452 79 L N 1.263 122.531 121.223 0.074 0.000 2.046 79 L HA -0.142 4.198 4.340 0.000 0.000 0.208 79 L C 2.169 179.220 176.870 0.302 0.000 1.077 79 L CA 1.348 56.256 54.840 0.114 0.000 0.747 79 L CB -0.429 41.615 42.059 -0.025 0.000 0.896 79 L HN 0.155 nan 8.230 nan 0.000 0.432 80 L N -1.314 120.127 121.223 0.364 0.000 1.989 80 L HA -0.264 4.076 4.340 0.000 0.000 0.211 80 L C 2.443 179.447 176.870 0.224 0.000 1.071 80 L CA 1.974 56.964 54.840 0.250 0.000 0.749 80 L CB -0.364 41.620 42.059 -0.126 0.000 0.890 80 L HN 0.333 nan 8.230 nan 0.000 0.431 81 S N -0.075 115.695 115.700 0.116 0.000 2.368 81 S HA -0.168 4.302 4.470 0.000 0.000 0.225 81 S C 2.044 176.728 174.600 0.139 0.000 1.030 81 S CA 1.175 59.444 58.200 0.114 0.000 0.999 81 S CB -0.453 62.768 63.200 0.036 0.000 0.844 81 S HN 0.673 nan 8.310 nan 0.000 0.459 82 A N 0.400 123.290 122.820 0.116 0.000 1.898 82 A HA -0.127 4.193 4.320 0.000 0.000 0.216 82 A C 2.406 180.048 177.584 0.097 0.000 1.181 82 A CA 1.437 53.530 52.037 0.093 0.000 0.620 82 A CB -1.197 17.847 19.000 0.074 0.000 0.819 82 A HN 0.612 nan 8.150 nan 0.000 0.442 83 C N -2.270 117.108 119.300 0.131 0.000 2.453 83 C HA -0.067 4.393 4.460 0.000 0.000 0.277 83 C C 2.495 177.477 174.990 -0.012 0.000 1.262 83 C CA 0.910 59.973 59.018 0.074 0.000 1.718 83 C CB -1.607 26.223 27.740 0.150 0.000 2.031 83 C HN 0.700 nan 8.230 nan 0.000 0.480 84 Y N 1.156 121.412 120.300 -0.074 0.000 2.181 84 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 84 Y C 2.719 178.562 175.900 -0.095 0.000 1.146 84 Y CA 1.751 59.733 58.100 -0.196 0.000 1.164 84 Y CB -0.632 37.544 38.460 -0.474 0.000 0.982 84 Y HN 0.437 nan 8.280 nan 0.000 0.515 85 Q N -0.260 119.621 119.800 0.135 0.000 2.061 85 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 85 Q C 2.392 178.421 176.000 0.049 0.000 0.984 85 Q CA 1.974 57.832 55.803 0.093 0.000 0.846 85 Q CB -0.370 28.420 28.738 0.086 0.000 0.902 85 Q HN 0.561 nan 8.270 nan 0.000 0.421 86 I N 0.124 120.714 120.570 0.034 0.000 2.315 86 I HA -0.228 3.942 4.170 0.000 0.000 0.248 86 I C 2.040 178.156 176.117 -0.002 0.000 1.117 86 I CA 0.866 62.176 61.300 0.017 0.000 1.404 86 I CB -0.062 37.948 38.000 0.016 0.000 1.071 86 I HN 0.148 nan 8.210 nan 0.000 0.419 87 A N 0.825 123.628 122.820 -0.028 0.000 1.929 87 A HA -0.126 4.194 4.320 0.000 0.000 0.216 87 A C 2.188 179.754 177.584 -0.029 0.000 1.176 87 A CA 1.272 53.278 52.037 -0.053 0.000 0.628 87 A CB -0.716 18.208 19.000 -0.126 0.000 0.816 87 A HN 0.485 nan 8.150 nan 0.000 0.444 88 I N -0.249 120.315 120.570 -0.009 0.000 2.315 88 I HA -0.228 3.942 4.170 0.000 0.000 0.248 88 I C 2.203 178.333 176.117 0.022 0.000 1.117 88 I CA 0.961 62.272 61.300 0.019 0.000 1.404 88 I CB -0.237 37.796 38.000 0.055 0.000 1.071 88 I HN 0.281 nan 8.210 nan 0.000 0.419 89 L N 0.191 121.427 121.223 0.021 0.000 2.191 89 L HA -0.149 4.191 4.340 0.000 0.000 0.212 89 L C 1.693 178.570 176.870 0.012 0.000 1.103 89 L CA 0.926 55.777 54.840 0.019 0.000 0.769 89 L CB -0.384 41.687 42.059 0.020 0.000 0.908 89 L HN 0.234 nan 8.230 nan 0.000 0.438 90 E N -0.099 120.104 120.200 0.005 0.000 2.368 90 E HA -0.025 4.325 4.350 0.000 0.000 0.188 90 E C -0.339 176.262 176.600 0.001 0.000 1.061 90 E CA 0.117 56.518 56.400 0.001 0.000 0.933 90 E CB -0.013 29.684 29.700 -0.005 0.000 1.091 90 E HN 0.258 nan 8.360 nan 0.000 0.458 91 D N -0.239 120.165 120.400 0.006 0.000 3.041 91 D HA -0.191 4.449 4.640 0.000 0.000 0.220 91 D C -0.235 176.068 176.300 0.005 0.000 1.157 91 D CA 0.682 54.687 54.000 0.009 0.000 0.876 91 D CB -1.038 39.768 40.800 0.009 0.000 1.107 91 D HN 0.263 nan 8.370 nan 0.000 0.422 92 M N 0.136 119.733 119.600 -0.004 0.000 2.250 92 M HA 0.186 4.666 4.480 0.000 0.000 0.344 92 M C 0.724 177.024 176.300 -0.001 0.000 1.150 92 M CA 0.031 55.324 55.300 -0.012 0.000 1.147 92 M CB 1.024 33.601 32.600 -0.039 0.000 1.498 92 M HN -0.183 nan 8.290 nan 0.000 0.461 93 K N 1.204 121.608 120.400 0.006 0.000 2.237 93 K HA 0.154 4.474 4.320 0.000 0.000 0.270 93 K C 0.885 177.502 176.600 0.028 0.000 1.015 93 K CA -0.588 55.715 56.287 0.027 0.000 0.949 93 K CB 1.092 33.610 32.500 0.030 0.000 0.976 93 K HN 0.455 nan 8.250 nan 0.000 0.472 94 V N 2.490 122.447 119.914 0.072 0.000 2.282 94 V HA -0.274 3.846 4.120 0.000 0.000 0.249 94 V C 2.082 178.231 176.094 0.091 0.000 1.057 94 V CA 1.718 64.081 62.300 0.105 0.000 1.032 94 V CB -0.494 31.455 31.823 0.210 0.000 0.645 94 V HN 0.642 nan 8.190 nan 0.000 0.447 95 L N 0.235 121.510 121.223 0.088 0.000 2.079 95 L HA -0.197 4.144 4.340 0.000 0.000 0.210 95 L C 2.092 178.982 176.870 0.032 0.000 1.081 95 L CA 2.052 56.935 54.840 0.072 0.000 0.752 95 L CB -0.906 41.190 42.059 0.061 0.000 0.896 95 L HN 0.358 nan 8.230 nan 0.000 0.433 96 D N -0.894 119.513 120.400 0.010 0.000 2.178 96 D HA -0.123 4.517 4.640 0.000 0.000 0.202 96 D C 2.349 178.614 176.300 -0.058 0.000 0.974 96 D CA 1.279 55.270 54.000 -0.014 0.000 0.841 96 D CB -0.003 40.789 40.800 -0.013 0.000 0.953 96 D HN 0.384 nan 8.370 nan 0.000 0.478 97 I N 0.701 121.205 120.570 -0.110 0.000 2.202 97 I HA -0.223 3.947 4.170 0.000 0.000 0.242 97 I C 2.300 178.247 176.117 -0.283 0.000 1.091 97 I CA 0.734 61.875 61.300 -0.265 0.000 1.368 97 I CB -0.185 37.529 38.000 -0.477 0.000 1.058 97 I HN -0.119 nan 8.210 nan 0.000 0.410 98 S N 0.386 115.996 115.700 -0.150 0.000 2.370 98 S HA -0.258 4.212 4.470 0.000 0.000 0.226 98 S C 1.879 176.479 174.600 -0.001 0.000 1.033 98 S CA 1.869 60.056 58.200 -0.021 0.000 1.011 98 S CB -0.311 62.957 63.200 0.113 0.000 0.852 98 S HN 0.464 nan 8.310 nan 0.000 0.457 99 E N 1.842 122.043 120.200 0.001 0.000 2.031 99 E HA -0.125 4.225 4.350 0.000 0.000 0.193 99 E C 2.050 178.658 176.600 0.013 0.000 0.994 99 E CA 1.316 57.726 56.400 0.018 0.000 0.800 99 E CB -0.489 29.221 29.700 0.016 0.000 0.752 99 E HN 0.492 nan 8.360 nan 0.000 0.447 100 M N -0.058 119.532 119.600 -0.016 0.000 2.082 100 M HA -0.185 4.295 4.480 0.000 0.000 0.258 100 M C 1.824 178.138 176.300 0.024 0.000 1.069 100 M CA 1.727 57.021 55.300 -0.009 0.000 1.102 100 M CB -0.128 32.447 32.600 -0.041 0.000 1.336 100 M HN 0.259 nan 8.290 nan 0.000 0.404 101 L N 0.136 121.372 121.223 0.022 0.000 2.376 101 L HA -0.012 4.329 4.340 0.000 0.000 0.219 101 L C 1.692 178.707 176.870 0.242 0.000 1.133 101 L CA 0.120 55.051 54.840 0.151 0.000 0.816 101 L CB -0.741 41.419 42.059 0.168 0.000 0.933 101 L HN 0.409 nan 8.230 nan 0.000 0.449 102 S N -0.462 115.328 115.700 0.150 0.000 2.661 102 S HA 0.178 4.648 4.470 0.000 0.000 0.265 102 S C 1.127 175.803 174.600 0.127 0.000 1.225 102 S CA -0.585 57.708 58.200 0.155 0.000 0.986 102 S CB 0.795 64.058 63.200 0.105 0.000 1.008 102 S HN 0.119 nan 8.310 nan 0.000 0.565 103 L N 0.826 122.116 121.223 0.111 0.000 2.353 103 L HA -0.085 4.255 4.340 0.000 0.000 0.220 103 L C 2.248 179.153 176.870 0.059 0.000 1.133 103 L CA 1.159 56.047 54.840 0.080 0.000 0.798 103 L CB -0.911 41.186 42.059 0.064 0.000 0.922 103 L HN 0.716 nan 8.230 nan 0.000 0.445 104 N N -1.078 117.657 118.700 0.057 0.000 2.494 104 N HA -0.123 4.617 4.740 0.000 0.000 0.182 104 N C 0.872 176.405 175.510 0.039 0.000 1.076 104 N CA 0.477 53.552 53.050 0.043 0.000 0.908 104 N CB 0.276 38.787 38.487 0.040 0.000 0.967 104 N HN 0.353 nan 8.380 nan 0.000 0.449 105 D N -0.604 119.824 120.400 0.047 0.000 2.816 105 D HA 0.142 4.782 4.640 0.000 0.000 0.139 105 D C 1.192 177.519 176.300 0.045 0.000 1.328 105 D CA -0.317 53.706 54.000 0.039 0.000 1.565 105 D CB -0.290 40.529 40.800 0.031 0.000 1.687 105 D HN -0.192 nan 8.370 nan 0.000 0.184 106 L N 0.321 121.575 121.223 0.052 0.000 2.201 106 L HA 0.149 4.490 4.340 0.000 0.000 0.212 106 L C 1.103 178.020 176.870 0.079 0.000 1.105 106 L CA 0.863 55.737 54.840 0.057 0.000 0.775 106 L CB -0.291 41.799 42.059 0.052 0.000 0.913 106 L HN 0.449 nan 8.230 nan 0.000 0.440 107 R N -0.446 120.117 120.500 0.105 0.000 3.651 107 R HA -0.203 4.137 4.340 0.000 0.000 0.292 107 R C 1.078 177.476 176.300 0.164 0.000 1.161 107 R CA -0.059 56.117 56.100 0.128 0.000 0.787 107 R CB -1.011 29.336 30.300 0.078 0.000 1.249 107 R HN 0.220 nan 8.270 nan 0.000 0.476 108 I N -0.247 120.418 120.570 0.158 0.000 2.208 108 I HA -0.177 3.993 4.170 0.000 0.000 0.245 108 I C 1.157 177.269 176.117 -0.007 0.000 1.097 108 I CA 1.756 63.078 61.300 0.037 0.000 1.363 108 I CB -0.558 37.391 38.000 -0.084 0.000 1.051 108 I HN 0.097 nan 8.210 nan 0.000 0.413 109 F N 1.406 121.514 119.950 0.264 0.000 2.522 109 F HA 0.368 4.895 4.527 0.000 0.000 0.324 109 F C -1.816 174.108 175.800 0.207 0.000 1.077 109 F CA -2.211 55.972 58.000 0.305 0.000 0.944 109 F CB 1.090 40.218 39.000 0.213 0.000 1.175 109 F HN -0.175 nan 8.300 nan 0.000 0.468 110 P HA 0.121 nan 4.420 nan 0.000 0.214 110 P C -0.964 176.393 177.300 0.094 0.000 1.807 110 P CA 0.027 63.234 63.100 0.178 0.000 0.921 110 P CB 0.100 31.890 31.700 0.150 0.000 1.835 111 K N 0.051 120.532 120.400 0.134 0.000 2.443 111 K HA 0.421 4.741 4.320 0.000 0.000 0.251 111 K C 0.558 177.211 176.600 0.088 0.000 0.972 111 K CA -0.459 55.858 56.287 0.050 0.000 0.833 111 K CB 1.960 34.464 32.500 0.007 0.000 1.317 111 K HN 0.053 nan 8.250 nan 0.000 0.441 112 T N -1.997 112.597 114.554 0.066 0.000 2.816 112 T HA 0.220 4.570 4.350 0.000 0.000 0.282 112 T C -1.871 172.887 174.700 0.096 0.000 0.993 112 T CA -1.435 60.710 62.100 0.074 0.000 0.994 112 T CB 0.915 69.818 68.868 0.060 0.000 1.025 112 T HN 0.121 nan 8.240 nan 0.000 0.529 113 P HA -0.040 nan 4.420 nan 0.000 0.216 113 P C 1.730 179.100 177.300 0.116 0.000 1.150 113 P CA 0.928 64.085 63.100 0.095 0.000 0.837 113 P CB -0.049 31.696 31.700 0.075 0.000 0.786 114 S N -0.806 114.957 115.700 0.105 0.000 2.387 114 S HA -0.158 4.312 4.470 0.000 0.000 0.226 114 S C 1.926 176.611 174.600 0.142 0.000 1.026 114 S CA 1.049 59.317 58.200 0.113 0.000 0.972 114 S CB -0.719 62.533 63.200 0.087 0.000 0.814 114 S HN 0.303 nan 8.310 nan 0.000 0.477 115 Q N 0.652 120.545 119.800 0.155 0.000 2.096 115 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 115 Q C 2.153 178.362 176.000 0.350 0.000 0.982 115 Q CA 1.154 57.101 55.803 0.239 0.000 0.850 115 Q CB -0.357 28.488 28.738 0.178 0.000 0.901 115 Q HN 0.456 nan 8.270 nan 0.000 0.422 116 L N 0.188 121.575 121.223 0.273 0.000 1.994 116 L HA -0.245 4.095 4.340 0.000 0.000 0.208 116 L C 2.671 179.608 176.870 0.111 0.000 1.071 116 L CA 1.451 56.422 54.840 0.217 0.000 0.745 116 L CB -0.353 41.799 42.059 0.155 0.000 0.892 116 L HN 0.293 nan 8.230 nan 0.000 0.431 117 Q N -0.205 119.688 119.800 0.156 0.000 2.079 117 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 117 Q C 2.040 178.137 176.000 0.161 0.000 0.974 117 Q CA 1.453 57.348 55.803 0.153 0.000 0.840 117 Q CB 0.140 29.009 28.738 0.218 0.000 0.898 117 Q HN 0.445 nan 8.270 nan 0.000 0.430 118 N N -0.482 118.303 118.700 0.143 0.000 2.120 118 N HA -0.115 4.626 4.740 0.000 0.000 0.188 118 N C 1.676 177.202 175.510 0.026 0.000 1.024 118 N CA 1.845 54.967 53.050 0.119 0.000 0.852 118 N CB -0.478 38.071 38.487 0.103 0.000 1.003 118 N HN 0.234 nan 8.380 nan 0.000 0.424 119 T N 0.398 114.923 114.554 -0.049 0.000 2.821 119 T HA -0.132 4.219 4.350 0.000 0.000 0.267 119 T C 1.705 176.189 174.700 -0.359 0.000 1.046 119 T CA 0.710 62.645 62.100 -0.275 0.000 1.139 119 T CB -0.390 68.116 68.868 -0.602 0.000 0.871 119 T HN 0.282 nan 8.240 nan 0.000 0.454 120 Y N 0.976 120.965 120.300 -0.517 0.000 2.128 120 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 120 Y C 1.946 177.478 175.900 -0.612 0.000 1.154 120 Y CA 1.009 58.668 58.100 -0.735 0.000 1.149 120 Y CB -0.710 37.040 38.460 -1.184 0.000 0.976 120 Y HN 0.296 nan 8.280 nan 0.000 0.505 121 Y N 0.247 120.330 120.300 -0.361 0.000 2.314 121 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 121 Y C 2.437 178.157 175.900 -0.300 0.000 1.129 121 Y CA 1.487 59.361 58.100 -0.378 0.000 1.201 121 Y CB -0.144 38.208 38.460 -0.181 0.000 0.999 121 Y HN 0.038 nan 8.280 nan 0.000 0.541 122 K N -0.414 119.913 120.400 -0.123 0.000 2.097 122 K HA -0.176 4.144 4.320 0.000 0.000 0.205 122 K C 1.869 178.355 176.600 -0.189 0.000 1.050 122 K CA 1.055 57.268 56.287 -0.124 0.000 0.938 122 K CB -0.316 32.116 32.500 -0.114 0.000 0.718 122 K HN 0.172 nan 8.250 nan 0.000 0.442 123 L N 1.898 122.949 121.223 -0.286 0.000 2.046 123 L HA -0.167 4.174 4.340 0.000 0.000 0.208 123 L C 1.803 178.502 176.870 -0.285 0.000 1.077 123 L CA 1.808 56.471 54.840 -0.294 0.000 0.747 123 L CB -0.166 41.676 42.059 -0.360 0.000 0.896 123 L HN 0.010 nan 8.230 nan 0.000 0.432 124 K N -0.841 119.323 120.400 -0.392 0.000 2.148 124 K HA -0.176 4.144 4.320 0.000 0.000 0.204 124 K C 1.919 178.409 176.600 -0.183 0.000 1.050 124 K CA 1.080 57.166 56.287 -0.336 0.000 0.942 124 K CB -0.075 32.135 32.500 -0.483 0.000 0.724 124 K HN 0.177 nan 8.250 nan 0.000 0.446 125 K N 1.281 121.595 120.400 -0.144 0.000 2.444 125 K HA -0.053 4.268 4.320 0.000 0.000 0.193 125 K C -0.491 176.059 176.600 -0.083 0.000 1.024 125 K CA 0.352 56.587 56.287 -0.087 0.000 1.077 125 K CB 0.278 32.742 32.500 -0.061 0.000 0.833 125 K HN 0.068 nan 8.250 nan 0.000 0.517 126 E N -0.048 120.089 120.200 -0.104 0.000 2.586 126 E HA -0.231 4.119 4.350 0.000 0.000 0.259 126 E C 0.333 176.891 176.600 -0.071 0.000 1.107 126 E CA 0.228 56.576 56.400 -0.087 0.000 0.754 126 E CB -1.609 28.050 29.700 -0.068 0.000 1.335 126 E HN 0.409 nan 8.360 nan 0.000 0.411 127 L N -0.038 121.139 121.223 -0.076 0.000 2.418 127 L HA 0.191 4.531 4.340 0.000 0.000 0.218 127 L C 1.376 178.211 176.870 -0.058 0.000 1.125 127 L CA 0.690 55.496 54.840 -0.058 0.000 0.835 127 L CB -0.115 41.912 42.059 -0.053 0.000 0.953 127 L HN 0.268 nan 8.230 nan 0.000 0.454 128 I N -4.623 115.899 120.570 -0.080 0.000 2.969 128 I HA 0.461 4.631 4.170 0.000 0.000 0.307 128 I C -1.074 174.993 176.117 -0.083 0.000 1.149 128 I CA -1.009 60.245 61.300 -0.077 0.000 1.008 128 I CB 1.885 39.822 38.000 -0.104 0.000 1.232 128 I HN -0.244 nan 8.210 nan 0.000 0.435 129 Q N 2.342 122.106 119.800 -0.060 0.000 2.240 129 Q HA 0.476 4.817 4.340 0.000 0.000 0.260 129 Q C -0.605 175.362 176.000 -0.055 0.000 1.018 129 Q CA -1.004 54.767 55.803 -0.053 0.000 0.898 129 Q CB 2.565 31.287 28.738 -0.028 0.000 1.301 129 Q HN 0.619 nan 8.270 nan 0.000 0.469 130 V N 2.399 122.285 119.914 -0.046 0.000 2.302 130 V HA 0.106 4.227 4.120 0.000 0.000 0.244 130 V C 0.139 176.233 176.094 -0.001 0.000 1.160 130 V CA 0.377 62.656 62.300 -0.035 0.000 1.127 130 V CB -1.332 30.473 31.823 -0.031 0.000 1.253 130 V HN 0.726 nan 8.190 nan 0.000 0.496 131 E N 1.561 121.770 120.200 0.015 0.000 2.422 131 E HA 0.369 4.719 4.350 0.000 0.000 0.280 131 E C -1.745 174.902 176.600 0.078 0.000 1.091 131 E CA -1.229 55.198 56.400 0.045 0.000 0.849 131 E CB 0.757 30.478 29.700 0.035 0.000 1.353 131 E HN 0.189 nan 8.360 nan 0.000 0.449 132 D N 0.748 121.208 120.400 0.100 0.000 2.488 132 D HA 0.144 4.784 4.640 0.000 0.000 0.238 132 D C -0.356 176.022 176.300 0.129 0.000 1.138 132 D CA 0.457 54.539 54.000 0.136 0.000 0.873 132 D CB 0.410 41.288 40.800 0.130 0.000 1.183 132 D HN 0.262 nan 8.370 nan 0.000 0.458 133 I N 4.947 125.624 120.570 0.178 0.000 2.382 133 I HA 0.242 4.412 4.170 0.000 0.000 0.286 133 I C -2.196 174.013 176.117 0.154 0.000 1.002 133 I CA -2.383 59.016 61.300 0.166 0.000 1.135 133 I CB 1.431 39.567 38.000 0.227 0.000 1.288 133 I HN 0.079 nan 8.210 nan 0.000 0.448 134 P HA 0.212 nan 4.420 nan 0.000 0.277 134 P C -0.745 176.596 177.300 0.069 0.000 1.240 134 P CA -0.699 62.448 63.100 0.078 0.000 0.798 134 P CB 1.115 32.853 31.700 0.063 0.000 0.979 135 K N 2.434 122.858 120.400 0.039 0.000 2.315 135 K HA 0.196 4.516 4.320 0.000 0.000 0.291 135 K C 0.276 176.894 176.600 0.029 0.000 1.074 135 K CA -0.231 56.072 56.287 0.026 0.000 0.936 135 K CB -0.154 32.341 32.500 -0.007 0.000 1.049 135 K HN 0.341 nan 8.250 nan 0.000 0.471 136 N N 3.424 122.146 118.700 0.037 0.000 2.520 136 N HA 0.063 4.803 4.740 0.000 0.000 0.273 136 N C -0.246 175.277 175.510 0.022 0.000 1.155 136 N CA 0.032 53.100 53.050 0.030 0.000 0.967 136 N CB 1.011 39.517 38.487 0.032 0.000 1.092 136 N HN 0.269 nan 8.380 nan 0.000 0.457 137 K N 2.208 122.618 120.400 0.017 0.000 2.237 137 K HA 0.285 4.605 4.320 0.000 0.000 0.270 137 K C -1.459 175.148 176.600 0.012 0.000 1.015 137 K CA -1.020 55.275 56.287 0.012 0.000 0.949 137 K CB 0.384 32.890 32.500 0.010 0.000 0.976 137 K HN 0.469 nan 8.250 nan 0.000 0.472 138 P HA 0.310 nan 4.420 nan 0.000 0.297 138 P C -0.161 177.144 177.300 0.007 0.000 1.303 138 P CA -0.313 62.792 63.100 0.009 0.000 0.753 138 P CB 0.431 32.136 31.700 0.008 0.000 1.281 139 G N -0.905 107.899 108.800 0.006 0.000 2.629 139 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 139 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 139 G C -0.629 174.274 174.900 0.005 0.000 1.232 139 G CA -0.817 44.286 45.100 0.005 0.000 0.803 139 G HN 0.696 nan 8.290 nan 0.000 0.638 140 R N 0.407 120.909 120.500 0.004 0.000 2.756 140 R HA 0.211 4.551 4.340 0.000 0.000 0.264 140 R C 0.584 176.886 176.300 0.004 0.000 1.026 140 R CA -0.036 56.067 56.100 0.004 0.000 1.121 140 R CB 0.289 30.591 30.300 0.003 0.000 0.999 140 R HN 0.380 nan 8.270 nan 0.000 0.449 141 K N 2.595 122.998 120.400 0.004 0.000 2.144 141 K HA 0.130 4.450 4.320 0.000 0.000 0.270 141 K C 0.193 176.796 176.600 0.004 0.000 1.005 141 K CA -0.441 55.849 56.287 0.005 0.000 0.932 141 K CB 0.891 33.394 32.500 0.005 0.000 1.021 141 K HN 0.475 nan 8.250 nan 0.000 0.462 142 R N 2.052 122.555 120.500 0.005 0.000 2.679 142 R HA -0.037 4.304 4.340 0.000 0.000 0.268 142 R C 0.509 176.811 176.300 0.004 0.000 1.044 142 R CA 0.106 56.208 56.100 0.004 0.000 1.105 142 R CB 0.548 30.851 30.300 0.005 0.000 0.989 142 R HN 0.651 nan 8.270 nan 0.000 0.447 143 K N 0.000 120.402 120.400 0.003 0.000 2.780 143 K HA 0.000 4.320 4.320 0.000 0.000 0.191 143 K CA 0.000 56.289 56.287 0.003 0.000 0.838 143 K CB 0.000 32.501 32.500 0.002 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543