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 3i9e_1_F DATA FIRST_RESID 6 DATA SEQUENCE VYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.947 176.094 -0.245 0.000 1.182 6 V CA 0.000 62.262 62.300 -0.064 0.000 1.235 6 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 7 Y N 0.668 121.006 120.300 0.063 0.000 2.750 7 Y HA 0.403 4.953 4.550 -0.000 0.000 0.247 7 Y C 1.092 177.006 175.900 0.023 0.000 1.098 7 Y CA -0.736 57.397 58.100 0.055 0.000 1.120 7 Y CB 0.446 38.937 38.460 0.052 0.000 1.210 7 Y HN 0.477 nan 8.280 nan 0.000 0.601 8 Q N 1.088 120.979 119.800 0.153 0.000 2.198 8 Q HA 0.242 4.582 4.340 -0.000 0.000 0.209 8 Q C 0.534 176.549 176.000 0.025 0.000 0.848 8 Q CA -0.099 55.751 55.803 0.079 0.000 0.974 8 Q CB 1.214 29.992 28.738 0.067 0.000 1.115 8 Q HN 0.631 nan 8.270 nan 0.000 0.494 9 I N 3.387 123.958 120.570 0.002 0.000 2.578 9 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 9 I C -2.316 173.738 176.117 -0.104 0.000 1.126 9 I CA -2.036 59.220 61.300 -0.073 0.000 1.380 9 I CB 0.883 38.791 38.000 -0.153 0.000 1.408 9 I HN -0.009 nan 8.210 nan 0.000 0.532 10 P HA 0.108 nan 4.420 nan 0.000 0.282 10 P C -0.361 176.876 177.300 -0.104 0.000 1.274 10 P CA -0.070 62.982 63.100 -0.080 0.000 0.770 10 P CB 1.480 33.147 31.700 -0.055 0.000 0.867 11 V N 4.793 124.646 119.914 -0.102 0.000 3.295 11 V HA 0.320 4.440 4.120 -0.000 0.000 0.308 11 V C 0.532 176.587 176.094 -0.066 0.000 1.068 11 V CA -0.273 61.965 62.300 -0.103 0.000 1.062 11 V CB 1.062 32.825 31.823 -0.100 0.000 1.162 11 V HN 0.436 nan 8.190 nan 0.000 0.456 12 L N 1.934 123.125 121.223 -0.052 0.000 2.666 12 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 12 L C -0.544 176.315 176.870 -0.018 0.000 0.991 12 L CA 0.612 55.432 54.840 -0.034 0.000 0.916 12 L CB 1.399 43.441 42.059 -0.027 0.000 1.199 12 L HN 0.672 nan 8.230 nan 0.000 0.439 13 S N 3.334 119.023 115.700 -0.019 0.000 2.689 13 S HA 0.738 5.208 4.470 -0.000 0.000 0.306 13 S C -1.969 172.632 174.600 0.002 0.000 1.104 13 S CA -1.308 56.887 58.200 -0.009 0.000 0.973 13 S CB 1.645 64.836 63.200 -0.015 0.000 1.121 13 S HN 0.497 nan 8.310 nan 0.000 0.523 14 P HA -0.091 nan 4.420 nan 0.000 0.218 14 P C 1.544 178.846 177.300 0.003 0.000 1.148 14 P CA 1.377 64.486 63.100 0.015 0.000 0.822 14 P CB -0.051 31.663 31.700 0.023 0.000 0.784 15 S N -1.561 114.139 115.700 -0.000 0.000 2.368 15 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 15 S C 1.143 175.738 174.600 -0.009 0.000 1.030 15 S CA 0.991 59.189 58.200 -0.004 0.000 0.999 15 S CB -0.985 62.213 63.200 -0.004 0.000 0.844 15 S HN 0.284 nan 8.310 nan 0.000 0.459 16 G N -0.125 108.667 108.800 -0.014 0.000 2.473 16 G HA2 0.428 4.388 3.960 -0.000 0.000 0.298 16 G HA3 0.428 4.388 3.960 -0.000 0.000 0.298 16 G C -1.109 173.776 174.900 -0.026 0.000 1.575 16 G CA -1.236 43.852 45.100 -0.019 0.000 0.846 16 G HN 0.124 nan 8.290 nan 0.000 0.585 17 R N 1.323 121.804 120.500 -0.031 0.000 4.510 17 R HA 0.050 4.390 4.340 -0.000 0.000 0.170 17 R C 1.570 177.848 176.300 -0.036 0.000 1.906 17 R CA -0.077 56.000 56.100 -0.038 0.000 1.492 17 R CB -0.348 29.926 30.300 -0.044 0.000 1.383 17 R HN 0.658 nan 8.270 nan 0.000 0.823 18 R N 0.466 120.945 120.500 -0.034 0.000 3.160 18 R HA 0.114 4.454 4.340 -0.000 0.000 0.266 18 R C -0.400 175.876 176.300 -0.040 0.000 1.167 18 R CA -0.037 56.043 56.100 -0.033 0.000 1.124 18 R CB 0.422 30.704 30.300 -0.030 0.000 1.034 18 R HN 0.179 nan 8.270 nan 0.000 0.536 19 E N -0.302 119.876 120.200 -0.037 0.000 2.311 19 E HA 0.225 4.575 4.350 -0.000 0.000 0.281 19 E C -1.634 174.945 176.600 -0.035 0.000 0.905 19 E CA -0.748 55.628 56.400 -0.040 0.000 0.778 19 E CB 1.975 31.661 29.700 -0.023 0.000 1.240 19 E HN 0.344 nan 8.360 nan 0.000 0.410 20 L N 1.913 123.099 121.223 -0.062 0.000 2.358 20 L HA 0.861 5.201 4.340 -0.000 0.000 0.268 20 L C -1.189 175.691 176.870 0.017 0.000 1.032 20 L CA -0.343 54.469 54.840 -0.046 0.000 0.805 20 L CB 1.624 43.599 42.059 -0.141 0.000 1.253 20 L HN 0.628 nan 8.230 nan 0.000 0.452 21 A N 2.358 125.239 122.820 0.101 0.000 2.401 21 A HA 1.001 5.321 4.320 -0.000 0.000 0.310 21 A C -1.139 176.621 177.584 0.293 0.000 1.075 21 A CA 0.022 52.211 52.037 0.254 0.000 0.746 21 A CB 1.410 20.590 19.000 0.301 0.000 1.277 21 A HN 1.373 nan 8.150 nan 0.000 0.425 22 A N 0.881 123.851 122.820 0.250 0.000 2.609 22 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 22 A C -0.692 176.742 177.584 -0.250 0.000 1.096 22 A CA -0.051 52.089 52.037 0.171 0.000 0.684 22 A CB 1.021 20.277 19.000 0.426 0.000 1.282 22 A HN 0.965 nan 8.150 nan 0.000 0.412 23 D N 1.142 121.485 120.400 -0.095 0.000 2.690 23 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 23 D C -0.651 175.567 176.300 -0.135 0.000 1.218 23 D CA -0.146 53.746 54.000 -0.181 0.000 0.829 23 D CB -0.252 40.548 40.800 -0.001 0.000 1.009 23 D HN 0.171 nan 8.370 nan 0.000 0.482 24 L N 1.646 122.800 121.223 -0.115 0.000 2.485 24 L HA 0.215 4.555 4.340 -0.000 0.000 0.279 24 L C -1.956 174.889 176.870 -0.040 0.000 1.124 24 L CA -1.076 53.756 54.840 -0.013 0.000 0.888 24 L CB -0.292 41.832 42.059 0.108 0.000 1.217 24 L HN -0.118 nan 8.230 nan 0.000 0.464 25 P HA -0.272 nan 4.420 nan 0.000 0.268 25 P C 0.304 177.609 177.300 0.009 0.000 1.122 25 P CA 1.112 64.213 63.100 0.000 0.000 0.747 25 P CB 0.566 32.276 31.700 0.018 0.000 0.711 26 A N 3.574 126.407 122.820 0.022 0.000 1.825 26 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 26 A C 0.881 178.488 177.584 0.040 0.000 1.206 26 A CA 1.490 53.550 52.037 0.038 0.000 0.609 26 A CB -0.292 18.737 19.000 0.049 0.000 0.851 26 A HN 0.538 nan 8.150 nan 0.000 0.445 27 E N -0.134 120.089 120.200 0.040 0.000 2.183 27 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 27 E C -0.835 175.792 176.600 0.045 0.000 0.919 27 E CA -0.723 55.702 56.400 0.042 0.000 0.781 27 E CB 1.428 31.152 29.700 0.040 0.000 1.140 27 E HN 0.392 nan 8.360 nan 0.000 0.402 28 I N 0.458 121.059 120.570 0.051 0.000 2.886 28 I HA 0.353 4.523 4.170 -0.000 0.000 0.299 28 I C 0.428 176.584 176.117 0.066 0.000 1.044 28 I CA -0.561 60.775 61.300 0.059 0.000 1.310 28 I CB 0.277 38.316 38.000 0.064 0.000 1.441 28 I HN 0.161 nan 8.210 nan 0.000 0.578 29 N N 3.792 122.540 118.700 0.079 0.000 2.851 29 N HA 0.343 5.083 4.740 -0.000 0.000 0.248 29 N C -1.966 173.620 175.510 0.127 0.000 1.221 29 N CA -2.254 50.855 53.050 0.098 0.000 0.847 29 N CB 0.948 39.495 38.487 0.100 0.000 1.150 29 N HN 0.421 nan 8.380 nan 0.000 0.507 30 P HA -0.216 nan 4.420 nan 0.000 0.218 30 P C 0.966 178.394 177.300 0.214 0.000 1.146 30 P CA 1.335 64.521 63.100 0.144 0.000 0.820 30 P CB 0.367 32.130 31.700 0.105 0.000 0.778 31 H N 0.585 119.726 119.070 0.120 0.000 2.307 31 H HA -0.082 4.474 4.556 -0.000 0.000 0.303 31 H C 1.932 177.430 175.328 0.283 0.000 1.073 31 H CA 1.415 57.567 56.048 0.172 0.000 1.338 31 H CB -0.983 28.844 29.762 0.107 0.000 1.389 31 H HN -0.070 nan 8.280 nan 0.000 0.503 32 L N 0.162 121.454 121.223 0.114 0.000 2.013 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 32 L C 2.093 179.004 176.870 0.068 0.000 1.073 32 L CA 1.653 56.513 54.840 0.035 0.000 0.753 32 L CB -1.434 40.669 42.059 0.074 0.000 0.890 32 L HN 0.366 nan 8.230 nan 0.000 0.432 33 L N -1.161 120.137 121.223 0.124 0.000 2.043 33 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 33 L C 2.332 179.307 176.870 0.175 0.000 1.075 33 L CA 2.382 57.306 54.840 0.139 0.000 0.752 33 L CB -1.042 41.107 42.059 0.149 0.000 0.891 33 L HN 0.699 nan 8.230 nan 0.000 0.432 34 W N 0.517 121.821 121.300 0.007 0.000 2.378 34 W HA -0.163 4.497 4.660 -0.000 0.000 0.313 34 W C 2.446 178.965 176.519 -0.001 0.000 1.197 34 W CA 1.713 59.067 57.345 0.015 0.000 1.304 34 W CB -0.296 29.171 29.460 0.012 0.000 1.148 34 W HN 0.149 nan 8.180 nan 0.000 0.494 35 E N -0.177 119.979 120.200 -0.073 0.000 2.147 35 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 35 E C 1.985 178.499 176.600 -0.143 0.000 1.005 35 E CA 2.105 58.340 56.400 -0.275 0.000 0.810 35 E CB -0.390 29.225 29.700 -0.142 0.000 0.736 35 E HN 0.241 nan 8.360 nan 0.000 0.460 36 V N 0.321 120.221 119.914 -0.022 0.000 2.453 36 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 36 V C 2.251 178.411 176.094 0.109 0.000 1.048 36 V CA 1.030 63.403 62.300 0.121 0.000 1.049 36 V CB -0.165 31.740 31.823 0.137 0.000 0.672 36 V HN 0.119 nan 8.190 nan 0.000 0.457 37 V N 0.260 120.164 119.914 -0.017 0.000 2.358 37 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 37 V C 2.539 178.507 176.094 -0.210 0.000 1.047 37 V CA 2.209 64.476 62.300 -0.056 0.000 1.035 37 V CB -0.773 31.067 31.823 0.029 0.000 0.658 37 V HN 0.511 nan 8.190 nan 0.000 0.452 38 R N -0.652 119.634 120.500 -0.358 0.000 2.113 38 R HA -0.294 4.046 4.340 -0.000 0.000 0.231 38 R C 2.198 178.398 176.300 -0.168 0.000 1.129 38 R CA 2.749 58.627 56.100 -0.370 0.000 0.915 38 R CB -0.718 29.210 30.300 -0.620 0.000 0.837 38 R HN 0.566 nan 8.270 nan 0.000 0.430 39 W N 1.836 122.988 121.300 -0.246 0.000 2.277 39 W HA -0.326 4.334 4.660 -0.000 0.000 0.327 39 W C 2.070 178.390 176.519 -0.331 0.000 1.284 39 W CA 2.399 59.535 57.345 -0.348 0.000 1.277 39 W CB -0.682 28.571 29.460 -0.346 0.000 1.141 39 W HN 0.336 nan 8.180 nan 0.000 0.482 40 Q N -0.330 119.055 119.800 -0.691 0.000 2.061 40 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 40 Q C 2.279 177.904 176.000 -0.625 0.000 0.984 40 Q CA 2.170 57.458 55.803 -0.858 0.000 0.846 40 Q CB -0.775 27.651 28.738 -0.521 0.000 0.902 40 Q HN 0.415 nan 8.270 nan 0.000 0.421 41 L N -0.163 120.760 121.223 -0.499 0.000 2.551 41 L HA -0.044 4.296 4.340 -0.000 0.000 0.228 41 L C 2.001 178.678 176.870 -0.322 0.000 1.153 41 L CA 0.192 54.772 54.840 -0.433 0.000 0.851 41 L CB -0.364 41.447 42.059 -0.413 0.000 0.959 41 L HN 0.184 nan 8.230 nan 0.000 0.451 42 A N 1.497 124.127 122.820 -0.318 0.000 1.884 42 A HA -0.102 4.218 4.320 -0.000 0.000 0.212 42 A C 2.176 179.636 177.584 -0.207 0.000 1.265 42 A CA 0.779 52.705 52.037 -0.186 0.000 0.626 42 A CB -0.322 18.644 19.000 -0.057 0.000 0.943 42 A HN 0.392 nan 8.150 nan 0.000 0.466 43 K N 0.770 120.944 120.400 -0.377 0.000 2.520 43 K HA -0.188 4.132 4.320 -0.000 0.000 0.197 43 K C 1.373 177.824 176.600 -0.248 0.000 1.044 43 K CA 1.740 57.829 56.287 -0.331 0.000 0.938 43 K CB -0.329 31.837 32.500 -0.557 0.000 0.767 43 K HN 0.618 nan 8.250 nan 0.000 0.481 44 R N 0.079 120.429 120.500 -0.250 0.000 2.365 44 R HA 0.204 4.544 4.340 -0.000 0.000 0.223 44 R C 0.317 176.537 176.300 -0.133 0.000 0.899 44 R CA -0.665 55.320 56.100 -0.192 0.000 1.059 44 R CB 0.032 30.196 30.300 -0.226 0.000 1.086 44 R HN -0.067 nan 8.270 nan 0.000 0.522 45 R N 1.749 122.176 120.500 -0.121 0.000 2.522 45 R HA 0.083 4.423 4.340 -0.000 0.000 0.284 45 R C 0.678 176.974 176.300 -0.006 0.000 1.032 45 R CA 0.184 56.227 56.100 -0.095 0.000 1.049 45 R CB 0.591 30.799 30.300 -0.154 0.000 0.956 45 R HN 0.190 nan 8.270 nan 0.000 0.422 46 R N 2.790 123.284 120.500 -0.011 0.000 2.200 46 R HA 0.038 4.378 4.340 -0.000 0.000 0.208 46 R C 0.467 176.817 176.300 0.083 0.000 1.033 46 R CA 0.673 56.787 56.100 0.024 0.000 1.000 46 R CB 0.094 30.393 30.300 -0.001 0.000 0.906 46 R HN 0.979 nan 8.270 nan 0.000 0.462 47 G N 1.679 110.576 108.800 0.161 0.000 2.220 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 47 G C 0.236 175.205 174.900 0.114 0.000 0.791 47 G CA 1.132 46.381 45.100 0.249 0.000 1.197 47 G HN 0.356 nan 8.290 nan 0.000 0.336 48 T N -0.666 113.939 114.554 0.086 0.000 3.399 48 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 48 T C 0.991 175.716 174.700 0.042 0.000 0.983 48 T CA 1.162 63.291 62.100 0.047 0.000 0.967 48 T CB -0.290 68.594 68.868 0.028 0.000 1.186 48 T HN 1.637 nan 8.240 nan 0.000 0.504 49 A N 1.157 124.013 122.820 0.059 0.000 2.320 49 A HA 0.747 5.067 4.320 -0.000 0.000 0.287 49 A C 0.298 177.905 177.584 0.039 0.000 1.181 49 A CA -0.384 51.682 52.037 0.047 0.000 0.831 49 A CB 0.676 19.712 19.000 0.061 0.000 1.102 49 A HN 0.412 nan 8.150 nan 0.000 0.513 50 S N 1.069 116.783 115.700 0.025 0.000 2.599 50 S HA 0.909 5.379 4.470 -0.000 0.000 0.287 50 S C -0.322 174.285 174.600 0.011 0.000 1.105 50 S CA 0.218 58.428 58.200 0.016 0.000 0.899 50 S CB 1.616 64.820 63.200 0.007 0.000 1.100 50 S HN 1.562 nan 8.310 nan 0.000 0.482 51 T N 0.306 114.863 114.554 0.006 0.000 2.821 51 T HA 0.565 4.915 4.350 -0.000 0.000 0.306 51 T C -1.744 172.946 174.700 -0.017 0.000 1.313 51 T CA -1.054 61.044 62.100 -0.002 0.000 1.012 51 T CB 1.244 70.118 68.868 0.009 0.000 1.298 51 T HN 0.569 nan 8.240 nan 0.000 0.502 52 K N 1.954 122.336 120.400 -0.031 0.000 2.235 52 K HA 0.561 4.881 4.320 -0.000 0.000 0.266 52 K C 0.621 177.189 176.600 -0.054 0.000 0.980 52 K CA -0.756 55.502 56.287 -0.048 0.000 0.849 52 K CB 1.679 34.137 32.500 -0.070 0.000 1.098 52 K HN 0.885 nan 8.250 nan 0.000 0.445 53 T N -0.740 113.780 114.554 -0.057 0.000 2.766 53 T HA 0.058 4.408 4.350 -0.000 0.000 0.295 53 T C 1.217 175.875 174.700 -0.070 0.000 1.024 53 T CA -0.531 61.527 62.100 -0.071 0.000 1.018 53 T CB 0.712 69.536 68.868 -0.074 0.000 1.002 53 T HN 0.760 nan 8.240 nan 0.000 0.532 54 R N 0.214 120.673 120.500 -0.068 0.000 2.397 54 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 54 R C 1.732 177.998 176.300 -0.056 0.000 1.102 54 R CA 1.140 57.209 56.100 -0.053 0.000 1.040 54 R CB -0.859 29.418 30.300 -0.038 0.000 0.844 54 R HN 0.730 nan 8.270 nan 0.000 0.478 55 G N 1.107 109.871 108.800 -0.061 0.000 2.559 55 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.209 55 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.209 55 G C 0.900 175.762 174.900 -0.064 0.000 1.151 55 G CA -0.207 44.860 45.100 -0.055 0.000 0.824 55 G HN 0.348 nan 8.290 nan 0.000 0.543 56 E N 0.140 120.298 120.200 -0.070 0.000 2.502 56 E HA 0.189 4.539 4.350 -0.000 0.000 0.194 56 E C 0.292 176.826 176.600 -0.111 0.000 1.062 56 E CA -0.394 55.961 56.400 -0.075 0.000 0.867 56 E CB 0.745 30.408 29.700 -0.061 0.000 0.888 56 E HN 0.140 nan 8.360 nan 0.000 0.510 57 V N 1.474 121.303 119.914 -0.142 0.000 2.715 57 V HA 0.066 4.186 4.120 -0.000 0.000 0.299 57 V C 1.049 176.966 176.094 -0.295 0.000 1.054 57 V CA 0.289 62.438 62.300 -0.251 0.000 1.077 57 V CB 1.316 32.965 31.823 -0.289 0.000 0.972 57 V HN 0.245 nan 8.190 nan 0.000 0.484 58 A N 4.612 127.192 122.820 -0.399 0.000 2.281 58 A HA 0.190 4.510 4.320 -0.000 0.000 0.231 58 A C 0.430 177.868 177.584 -0.243 0.000 1.317 58 A CA 0.150 52.015 52.037 -0.288 0.000 0.959 58 A CB -0.720 18.152 19.000 -0.213 0.000 0.900 58 A HN 0.797 nan 8.150 nan 0.000 0.497 59 Y N -1.135 119.127 120.300 -0.064 0.000 2.613 59 Y HA 0.483 5.033 4.550 -0.000 0.000 0.359 59 Y C 1.262 177.119 175.900 -0.072 0.000 1.289 59 Y CA -0.475 57.579 58.100 -0.077 0.000 1.460 59 Y CB 0.378 38.770 38.460 -0.113 0.000 1.622 59 Y HN 0.174 nan 8.280 nan 0.000 0.631 60 S N -1.054 114.730 115.700 0.139 0.000 2.664 60 S HA 0.469 4.939 4.470 -0.000 0.000 0.304 60 S C 0.693 175.291 174.600 -0.003 0.000 1.099 60 S CA -0.190 58.030 58.200 0.033 0.000 1.003 60 S CB 1.222 64.425 63.200 0.004 0.000 1.092 60 S HN 0.807 nan 8.310 nan 0.000 0.525 61 G N 1.075 109.864 108.800 -0.018 0.000 2.838 61 G HA2 0.095 4.055 3.960 -0.000 0.000 0.210 61 G HA3 0.095 4.055 3.960 -0.000 0.000 0.210 61 G C 0.640 175.511 174.900 -0.048 0.000 1.153 61 G CA -0.328 44.752 45.100 -0.033 0.000 0.778 61 G HN 0.799 nan 8.290 nan 0.000 0.539 62 R N 1.022 121.495 120.500 -0.045 0.000 2.598 62 R HA -0.050 4.290 4.340 -0.000 0.000 0.266 62 R C 0.121 176.379 176.300 -0.070 0.000 0.977 62 R CA 0.189 56.262 56.100 -0.045 0.000 1.097 62 R CB 0.258 30.535 30.300 -0.038 0.000 0.911 62 R HN 0.107 nan 8.270 nan 0.000 0.419 63 K N 4.873 125.242 120.400 -0.052 0.000 2.273 63 K HA 0.001 4.321 4.320 -0.000 0.000 0.287 63 K C 1.272 177.826 176.600 -0.077 0.000 1.089 63 K CA -0.442 55.803 56.287 -0.071 0.000 0.909 63 K CB 0.520 33.000 32.500 -0.033 0.000 1.123 63 K HN 0.601 nan 8.250 nan 0.000 0.473 64 I N 5.260 125.726 120.570 -0.173 0.000 2.121 64 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 64 I C -0.005 176.133 176.117 0.036 0.000 1.047 64 I CA 1.747 62.939 61.300 -0.179 0.000 1.308 64 I CB 0.011 37.755 38.000 -0.426 0.000 1.015 64 I HN 0.633 nan 8.210 nan 0.000 0.410 65 W N -2.826 118.508 121.300 0.058 0.000 3.256 65 W HA 0.335 4.995 4.660 -0.000 0.000 0.324 65 W C -1.888 174.654 176.519 0.038 0.000 1.196 65 W CA -1.794 55.580 57.345 0.048 0.000 1.206 65 W CB -0.476 29.018 29.460 0.058 0.000 1.385 65 W HN -0.240 nan 8.180 nan 0.000 0.522 66 P HA -0.367 nan 4.420 nan 0.000 0.235 66 P C 0.738 178.122 177.300 0.139 0.000 1.143 66 P CA 3.879 67.086 63.100 0.179 0.000 0.925 66 P CB 0.040 31.834 31.700 0.158 0.000 0.765 67 Q N -2.888 117.029 119.800 0.195 0.000 2.464 67 Q HA -0.210 4.130 4.340 -0.000 0.000 0.286 67 Q C -0.612 175.394 176.000 0.009 0.000 1.343 67 Q CA 1.435 57.299 55.803 0.101 0.000 0.772 67 Q CB -2.012 26.750 28.738 0.039 0.000 1.160 67 Q HN 0.356 nan 8.270 nan 0.000 0.422 68 K N -0.176 120.215 120.400 -0.014 0.000 3.002 68 K HA 0.095 4.415 4.320 -0.000 0.000 0.357 68 K C -0.648 175.804 176.600 -0.247 0.000 1.293 68 K CA 0.105 56.238 56.287 -0.256 0.000 1.032 68 K CB -0.384 31.881 32.500 -0.392 0.000 1.294 68 K HN 0.558 nan 8.250 nan 0.000 0.432 69 H N -0.662 118.421 119.070 0.021 0.000 3.415 69 H HA -0.237 4.319 4.556 -0.000 0.000 0.213 69 H C 1.036 176.354 175.328 -0.017 0.000 1.091 69 H CA 1.538 57.587 56.048 0.002 0.000 1.182 69 H CB -1.214 28.551 29.762 0.006 0.000 1.160 69 H HN 0.686 nan 8.280 nan 0.000 0.319 70 T N -1.304 113.273 114.554 0.039 0.000 2.942 70 T HA 0.150 4.500 4.350 -0.000 0.000 0.265 70 T C 2.179 176.814 174.700 -0.108 0.000 1.062 70 T CA 2.070 64.142 62.100 -0.047 0.000 1.139 70 T CB -0.313 68.519 68.868 -0.061 0.000 0.883 70 T HN 1.045 nan 8.240 nan 0.000 0.468 71 G N 1.054 109.812 108.800 -0.070 0.000 2.253 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.251 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.251 71 G C 0.498 175.328 174.900 -0.116 0.000 0.998 71 G CA 0.289 45.344 45.100 -0.075 0.000 0.621 71 G HN 0.610 nan 8.290 nan 0.000 0.524 72 R N 0.679 121.045 120.500 -0.224 0.000 2.541 72 R HA 0.750 5.090 4.340 -0.000 0.000 0.254 72 R C 1.408 177.707 176.300 -0.002 0.000 1.130 72 R CA 0.167 56.090 56.100 -0.294 0.000 1.152 72 R CB 0.346 30.045 30.300 -1.002 0.000 1.222 72 R HN 0.488 nan 8.270 nan 0.000 0.579 73 A N 1.016 123.977 122.820 0.235 0.000 2.291 73 A HA 0.040 4.360 4.320 -0.000 0.000 0.268 73 A C 0.226 177.993 177.584 0.304 0.000 1.579 73 A CA 0.373 52.548 52.037 0.230 0.000 0.854 73 A CB 0.110 19.195 19.000 0.142 0.000 1.370 73 A HN 0.600 nan 8.150 nan 0.000 0.576 74 R N 0.005 120.385 120.500 -0.201 0.000 2.473 74 R HA 0.447 4.787 4.340 -0.000 0.000 0.303 74 R C -1.650 174.262 176.300 -0.647 0.000 1.002 74 R CA -0.383 55.579 56.100 -0.229 0.000 0.884 74 R CB 0.428 30.644 30.300 -0.139 0.000 1.173 74 R HN 0.909 nan 8.270 nan 0.000 0.464 75 H N 1.498 120.385 119.070 -0.305 0.000 2.894 75 H HA 0.426 4.982 4.556 -0.000 0.000 0.368 75 H C 0.114 175.287 175.328 -0.259 0.000 1.181 75 H CA -0.190 55.661 56.048 -0.328 0.000 1.146 75 H CB 2.281 31.738 29.762 -0.508 0.000 1.839 75 H HN 0.752 nan 8.280 nan 0.000 0.557 76 G N -0.089 108.720 108.800 0.015 0.000 2.766 76 G HA2 0.087 4.047 3.960 -0.000 0.000 0.206 76 G HA3 0.087 4.047 3.960 -0.000 0.000 0.206 76 G C -0.188 174.619 174.900 -0.155 0.000 2.072 76 G CA -0.019 45.045 45.100 -0.061 0.000 0.798 76 G HN 0.691 nan 8.290 nan 0.000 0.703 77 D N -0.690 119.602 120.400 -0.181 0.000 2.423 77 D HA 0.304 4.944 4.640 -0.000 0.000 0.235 77 D C 1.412 177.394 176.300 -0.531 0.000 1.011 77 D CA -0.721 53.102 54.000 -0.295 0.000 0.963 77 D CB 2.041 42.739 40.800 -0.170 0.000 1.349 77 D HN 0.244 nan 8.370 nan 0.000 0.508 78 I N 0.837 120.988 120.570 -0.699 0.000 2.194 78 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 78 I C 2.631 178.483 176.117 -0.441 0.000 1.093 78 I CA 1.850 62.551 61.300 -0.998 0.000 1.355 78 I CB -0.708 36.741 38.000 -0.919 0.000 1.046 78 I HN 0.682 nan 8.210 nan 0.000 0.413 79 G N 1.153 109.918 108.800 -0.058 0.000 2.597 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.222 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.222 79 G C 0.990 175.903 174.900 0.021 0.000 1.135 79 G CA 0.703 45.846 45.100 0.070 0.000 0.759 79 G HN 0.588 nan 8.290 nan 0.000 0.595 80 A N 1.507 124.326 122.820 -0.002 0.000 2.600 80 A HA 0.253 4.573 4.320 -0.000 0.000 0.244 80 A C 0.131 177.798 177.584 0.139 0.000 1.016 80 A CA 0.261 52.349 52.037 0.085 0.000 0.778 80 A CB 0.295 19.398 19.000 0.172 0.000 0.920 80 A HN 0.318 nan 8.150 nan 0.000 0.513 81 P HA -0.194 nan 4.420 nan 0.000 0.218 81 P C 0.922 178.269 177.300 0.078 0.000 1.146 81 P CA 1.577 64.711 63.100 0.058 0.000 0.813 81 P CB -0.232 31.467 31.700 -0.002 0.000 0.778 82 I N -4.813 115.809 120.570 0.085 0.000 3.780 82 I HA 0.323 4.493 4.170 -0.000 0.000 0.312 82 I C -0.552 175.529 176.117 -0.061 0.000 1.377 82 I CA -0.264 61.045 61.300 0.016 0.000 1.224 82 I CB -0.996 36.997 38.000 -0.011 0.000 1.110 82 I HN -0.339 nan 8.210 nan 0.000 0.418 83 F N 0.797 120.717 119.950 -0.050 0.000 2.518 83 F HA 0.437 4.964 4.527 -0.000 0.000 0.323 83 F C 0.041 175.825 175.800 -0.027 0.000 1.129 83 F CA -0.958 56.997 58.000 -0.075 0.000 0.920 83 F CB 2.052 40.984 39.000 -0.113 0.000 1.160 83 F HN -0.178 nan 8.300 nan 0.000 0.440 84 V N 5.259 125.277 119.914 0.173 0.000 2.673 84 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 84 V C 0.791 176.980 176.094 0.158 0.000 1.046 84 V CA 1.369 63.744 62.300 0.125 0.000 1.126 84 V CB 0.598 32.471 31.823 0.083 0.000 0.934 84 V HN 1.119 nan 8.190 nan 0.000 0.487 85 G N 3.628 112.507 108.800 0.133 0.000 2.179 85 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.260 85 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.260 85 G C 0.644 175.677 174.900 0.222 0.000 0.977 85 G CA 0.408 45.608 45.100 0.165 0.000 0.641 85 G HN 1.673 nan 8.290 nan 0.000 0.533 86 G N -0.213 108.696 108.800 0.181 0.000 2.489 86 G HA2 0.648 4.608 3.960 -0.000 0.000 0.271 86 G HA3 0.648 4.608 3.960 -0.000 0.000 0.271 86 G C 0.780 175.720 174.900 0.067 0.000 1.427 86 G CA 0.222 45.420 45.100 0.163 0.000 1.057 86 G HN 1.269 nan 8.290 nan 0.000 0.532 87 G N -1.945 106.874 108.800 0.033 0.000 2.425 87 G HA2 0.462 4.422 3.960 -0.000 0.000 0.302 87 G HA3 0.462 4.422 3.960 -0.000 0.000 0.302 87 G C -0.415 174.478 174.900 -0.012 0.000 1.159 87 G CA -0.355 44.734 45.100 -0.018 0.000 0.865 87 G HN 0.521 nan 8.290 nan 0.000 0.515 88 V N 1.225 121.125 119.914 -0.024 0.000 2.775 88 V HA 0.098 4.218 4.120 -0.000 0.000 0.299 88 V C 1.268 177.330 176.094 -0.054 0.000 1.062 88 V CA -0.397 61.893 62.300 -0.018 0.000 1.063 88 V CB 1.358 33.178 31.823 -0.005 0.000 0.994 88 V HN 0.551 nan 8.190 nan 0.000 0.483 89 V N 2.971 122.851 119.914 -0.057 0.000 2.326 89 V HA 0.047 4.167 4.120 -0.000 0.000 0.164 89 V C 0.703 176.675 176.094 -0.204 0.000 0.987 89 V CA 0.557 62.757 62.300 -0.167 0.000 1.308 89 V CB -0.307 31.444 31.823 -0.120 0.000 0.794 89 V HN 0.690 nan 8.190 nan 0.000 0.448 90 F N 1.846 121.804 119.950 0.014 0.000 2.666 90 F HA 0.443 4.970 4.527 -0.000 0.000 0.362 90 F C 1.123 176.931 175.800 0.013 0.000 1.190 90 F CA -0.333 57.674 58.000 0.011 0.000 1.328 90 F CB -0.949 38.058 39.000 0.012 0.000 1.682 90 F HN 0.281 nan 8.300 nan 0.000 0.623 91 G N 1.699 110.573 108.800 0.123 0.000 2.611 91 G HA2 0.343 4.303 3.960 -0.000 0.000 0.273 91 G HA3 0.343 4.303 3.960 -0.000 0.000 0.273 91 G C -2.492 172.467 174.900 0.097 0.000 1.305 91 G CA -0.907 44.247 45.100 0.090 0.000 1.010 91 G HN 0.165 nan 8.290 nan 0.000 0.509 92 P HA 0.394 nan 4.420 nan 0.000 0.301 92 P C -1.152 176.178 177.300 0.050 0.000 1.338 92 P CA -0.591 62.550 63.100 0.069 0.000 0.834 92 P CB 1.998 33.743 31.700 0.076 0.000 0.967 93 K N 3.623 124.047 120.400 0.040 0.000 2.156 93 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 93 K C -2.260 174.348 176.600 0.012 0.000 0.950 93 K CA -2.526 53.775 56.287 0.022 0.000 0.849 93 K CB 0.486 32.995 32.500 0.015 0.000 1.100 93 K HN 0.389 nan 8.250 nan 0.000 0.434 94 P HA -0.023 nan 4.420 nan 0.000 0.264 94 P C -0.481 176.802 177.300 -0.028 0.000 1.183 94 P CA 0.333 63.438 63.100 0.009 0.000 0.763 94 P CB 0.452 32.157 31.700 0.008 0.000 0.807 95 R N 0.646 121.110 120.500 -0.061 0.000 2.781 95 R HA 0.599 4.939 4.340 -0.000 0.000 0.269 95 R C -1.475 174.721 176.300 -0.173 0.000 1.025 95 R CA -1.027 54.978 56.100 -0.158 0.000 0.914 95 R CB 0.774 30.903 30.300 -0.284 0.000 1.236 95 R HN 0.206 nan 8.270 nan 0.000 0.465 96 D N 0.395 120.689 120.400 -0.176 0.000 2.472 96 D HA 0.227 4.867 4.640 -0.000 0.000 0.234 96 D C -0.344 175.913 176.300 -0.071 0.000 1.088 96 D CA -0.674 53.284 54.000 -0.070 0.000 0.882 96 D CB 0.439 41.229 40.800 -0.017 0.000 1.037 96 D HN 0.556 nan 8.370 nan 0.000 0.520 97 Y N 1.684 122.007 120.300 0.039 0.000 2.651 97 Y HA -0.077 4.473 4.550 -0.000 0.000 0.296 97 Y C 1.647 177.636 175.900 0.149 0.000 1.150 97 Y CA 0.473 58.620 58.100 0.079 0.000 1.348 97 Y CB -0.321 38.166 38.460 0.045 0.000 0.983 97 Y HN 0.321 nan 8.280 nan 0.000 0.555 98 S N 0.508 116.329 115.700 0.201 0.000 2.600 98 S HA 0.411 4.881 4.470 -0.000 0.000 0.265 98 S C -0.755 174.012 174.600 0.277 0.000 1.325 98 S CA -0.456 57.819 58.200 0.126 0.000 1.002 98 S CB 0.515 63.733 63.200 0.031 0.000 0.921 98 S HN 0.328 nan 8.310 nan 0.000 0.554 99 Y N -3.052 117.370 120.300 0.204 0.000 2.604 99 Y HA 0.504 5.054 4.550 -0.000 0.000 0.331 99 Y C -0.789 175.214 175.900 0.172 0.000 1.158 99 Y CA -1.227 56.962 58.100 0.148 0.000 1.056 99 Y CB 0.323 38.844 38.460 0.101 0.000 1.330 99 Y HN 0.529 nan 8.280 nan 0.000 0.457 100 T N 4.692 119.342 114.554 0.162 0.000 2.978 100 T HA 0.239 4.589 4.350 -0.000 0.000 0.278 100 T C -0.239 174.353 174.700 -0.180 0.000 0.945 100 T CA -0.143 61.946 62.100 -0.018 0.000 1.070 100 T CB -0.441 68.426 68.868 -0.002 0.000 0.948 100 T HN 0.613 nan 8.240 nan 0.000 0.617 101 L N 6.083 126.929 121.223 -0.627 0.000 2.410 101 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 101 L C -2.302 174.256 176.870 -0.521 0.000 1.144 101 L CA -2.262 52.181 54.840 -0.661 0.000 0.863 101 L CB -0.066 41.231 42.059 -1.270 0.000 1.140 101 L HN 0.236 nan 8.230 nan 0.000 0.463 102 P HA -0.073 nan 4.420 nan 0.000 0.255 102 P C 0.146 177.315 177.300 -0.219 0.000 1.151 102 P CA 0.510 63.493 63.100 -0.196 0.000 0.767 102 P CB 0.236 31.863 31.700 -0.122 0.000 0.736 103 K N 2.911 123.202 120.400 -0.182 0.000 2.107 103 K HA -0.282 4.038 4.320 -0.000 0.000 0.211 103 K C 1.782 178.312 176.600 -0.116 0.000 1.049 103 K CA 1.751 57.948 56.287 -0.150 0.000 0.927 103 K CB -0.169 32.273 32.500 -0.098 0.000 0.714 103 K HN 0.229 nan 8.250 nan 0.000 0.452 104 K N 0.712 121.055 120.400 -0.094 0.000 2.089 104 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 104 K C 1.866 178.425 176.600 -0.068 0.000 1.048 104 K CA 1.273 57.519 56.287 -0.069 0.000 0.926 104 K CB -0.331 32.136 32.500 -0.054 0.000 0.714 104 K HN -0.030 nan 8.250 nan 0.000 0.448 105 V N 0.894 120.754 119.914 -0.090 0.000 2.488 105 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 105 V C 2.205 178.252 176.094 -0.080 0.000 1.046 105 V CA 1.294 63.547 62.300 -0.078 0.000 1.053 105 V CB -0.375 31.390 31.823 -0.098 0.000 0.679 105 V HN 0.276 nan 8.190 nan 0.000 0.458 106 R N 0.736 121.155 120.500 -0.134 0.000 2.115 106 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 106 R C 2.187 178.478 176.300 -0.016 0.000 1.133 106 R CA 1.640 57.687 56.100 -0.088 0.000 0.935 106 R CB -0.702 29.527 30.300 -0.118 0.000 0.853 106 R HN 0.530 nan 8.270 nan 0.000 0.433 107 K N 1.076 121.454 120.400 -0.037 0.000 1.974 107 K HA -0.147 4.173 4.320 -0.000 0.000 0.226 107 K C 1.993 178.585 176.600 -0.013 0.000 1.039 107 K CA 1.054 57.320 56.287 -0.035 0.000 1.022 107 K CB -0.350 32.113 32.500 -0.061 0.000 0.746 107 K HN 0.077 nan 8.250 nan 0.000 0.445 108 K N -0.005 120.383 120.400 -0.020 0.000 2.054 108 K HA -0.304 4.016 4.320 -0.000 0.000 0.227 108 K C 2.208 178.826 176.600 0.030 0.000 1.019 108 K CA 2.181 58.469 56.287 0.001 0.000 0.978 108 K CB -1.350 31.152 32.500 0.003 0.000 0.782 108 K HN 0.559 nan 8.250 nan 0.000 0.454 109 G N 1.795 110.617 108.800 0.036 0.000 2.672 109 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 109 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 109 G C 1.539 176.493 174.900 0.090 0.000 1.238 109 G CA 1.382 46.521 45.100 0.066 0.000 0.791 109 G HN 0.260 nan 8.290 nan 0.000 0.606 110 L N 1.561 122.844 121.223 0.101 0.000 1.991 110 L HA -0.137 4.203 4.340 -0.000 0.000 0.221 110 L C 3.194 180.184 176.870 0.200 0.000 1.079 110 L CA 2.579 57.510 54.840 0.153 0.000 0.778 110 L CB -1.173 40.984 42.059 0.163 0.000 0.893 110 L HN 0.389 nan 8.230 nan 0.000 0.437 111 A N -0.541 122.367 122.820 0.146 0.000 1.862 111 A HA -0.347 3.973 4.320 -0.000 0.000 0.214 111 A C 2.186 179.859 177.584 0.148 0.000 1.228 111 A CA 2.923 55.050 52.037 0.150 0.000 0.665 111 A CB -0.915 18.099 19.000 0.024 0.000 0.845 111 A HN 0.566 nan 8.150 nan 0.000 0.459 112 M N -0.647 119.008 119.600 0.092 0.000 2.190 112 M HA -0.365 4.115 4.480 -0.000 0.000 0.252 112 M C 2.420 178.774 176.300 0.090 0.000 1.076 112 M CA 2.297 57.647 55.300 0.083 0.000 1.079 112 M CB -1.249 31.395 32.600 0.072 0.000 1.303 112 M HN 0.569 nan 8.290 nan 0.000 0.412 113 A N 0.096 122.973 122.820 0.094 0.000 1.917 113 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 113 A C 2.331 179.955 177.584 0.066 0.000 1.182 113 A CA 2.338 54.423 52.037 0.080 0.000 0.633 113 A CB -1.050 17.999 19.000 0.081 0.000 0.819 113 A HN 0.369 nan 8.150 nan 0.000 0.448 114 V N -0.604 119.354 119.914 0.073 0.000 2.407 114 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 114 V C 2.925 179.074 176.094 0.091 0.000 1.041 114 V CA 1.592 63.915 62.300 0.038 0.000 1.040 114 V CB -0.959 30.817 31.823 -0.079 0.000 0.671 114 V HN 0.610 nan 8.190 nan 0.000 0.455 115 A N -0.227 122.662 122.820 0.116 0.000 2.178 115 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 115 A C 1.885 179.513 177.584 0.073 0.000 1.157 115 A CA 1.916 54.013 52.037 0.100 0.000 0.689 115 A CB -0.474 18.576 19.000 0.084 0.000 0.787 115 A HN 0.628 nan 8.150 nan 0.000 0.465 116 D N -0.715 119.725 120.400 0.068 0.000 2.146 116 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 116 D C 2.048 178.378 176.300 0.051 0.000 0.973 116 D CA 0.906 54.940 54.000 0.057 0.000 0.860 116 D CB -0.063 40.772 40.800 0.057 0.000 1.015 116 D HN 0.132 nan 8.370 nan 0.000 0.465 117 R N 0.575 121.104 120.500 0.048 0.000 2.127 117 R HA 0.078 4.418 4.340 -0.000 0.000 0.238 117 R C 2.003 178.329 176.300 0.044 0.000 1.134 117 R CA 1.177 57.302 56.100 0.042 0.000 0.975 117 R CB -0.950 29.372 30.300 0.037 0.000 0.865 117 R HN 0.270 nan 8.270 nan 0.000 0.447 118 A N 0.540 123.395 122.820 0.057 0.000 1.827 118 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 118 A C 2.046 179.657 177.584 0.045 0.000 1.212 118 A CA 1.656 53.728 52.037 0.058 0.000 0.624 118 A CB -0.762 18.291 19.000 0.089 0.000 0.853 118 A HN 0.320 nan 8.150 nan 0.000 0.450 119 R N 0.024 120.553 120.500 0.049 0.000 2.244 119 R HA -0.226 4.114 4.340 -0.000 0.000 0.252 119 R C 1.768 178.090 176.300 0.038 0.000 1.177 119 R CA 2.005 58.132 56.100 0.045 0.000 1.004 119 R CB -0.312 30.016 30.300 0.046 0.000 0.873 119 R HN 0.747 nan 8.270 nan 0.000 0.469 120 E N -1.204 119.017 120.200 0.035 0.000 2.285 120 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 120 E C 0.615 177.228 176.600 0.022 0.000 0.997 120 E CA 0.551 56.968 56.400 0.028 0.000 0.845 120 E CB 0.222 29.939 29.700 0.028 0.000 0.782 120 E HN 0.619 nan 8.360 nan 0.000 0.491 121 G N 1.672 110.486 108.800 0.023 0.000 2.248 121 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 121 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 121 G C 0.504 175.411 174.900 0.011 0.000 1.085 121 G CA 0.210 45.319 45.100 0.014 0.000 0.845 121 G HN 0.024 nan 8.290 nan 0.000 0.494 122 K N -1.199 119.211 120.400 0.018 0.000 2.481 122 K HA 0.267 4.587 4.320 -0.000 0.000 0.210 122 K C 0.701 177.317 176.600 0.028 0.000 1.161 122 K CA -0.245 56.055 56.287 0.022 0.000 1.023 122 K CB 0.733 33.249 32.500 0.026 0.000 0.971 122 K HN 0.549 nan 8.250 nan 0.000 0.577 123 L N 2.222 123.459 121.223 0.022 0.000 2.292 123 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 123 L C -0.906 175.957 176.870 -0.011 0.000 1.065 123 L CA -0.761 54.091 54.840 0.020 0.000 0.806 123 L CB 0.714 42.792 42.059 0.031 0.000 1.175 123 L HN -0.028 nan 8.230 nan 0.000 0.431 124 L N 5.793 127.014 121.223 -0.004 0.000 2.445 124 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 124 L C -1.914 174.938 176.870 -0.030 0.000 0.974 124 L CA -0.533 54.291 54.840 -0.027 0.000 0.822 124 L CB 2.042 44.107 42.059 0.011 0.000 1.339 124 L HN 0.565 nan 8.230 nan 0.000 0.409 125 L N 5.452 126.614 121.223 -0.100 0.000 2.307 125 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 125 L C 0.136 176.981 176.870 -0.042 0.000 1.023 125 L CA -0.913 53.865 54.840 -0.103 0.000 0.810 125 L CB 1.659 43.555 42.059 -0.272 0.000 1.231 125 L HN 0.701 nan 8.230 nan 0.000 0.423 126 V N -0.155 119.758 119.914 -0.002 0.000 3.285 126 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 126 V C -1.000 175.021 176.094 -0.123 0.000 1.247 126 V CA -0.562 61.735 62.300 -0.005 0.000 1.035 126 V CB 2.242 34.162 31.823 0.162 0.000 1.223 126 V HN 0.693 nan 8.190 nan 0.000 0.475 127 E N -0.534 119.560 120.200 -0.178 0.000 2.281 127 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 127 E C 0.285 176.683 176.600 -0.337 0.000 0.893 127 E CA -0.120 56.149 56.400 -0.218 0.000 0.798 127 E CB 1.007 30.657 29.700 -0.083 0.000 1.245 127 E HN 1.671 nan 8.360 nan 0.000 0.410 128 A N 3.919 126.473 122.820 -0.444 0.000 4.510 128 A HA -0.386 3.934 4.320 -0.000 0.000 0.257 128 A C 1.033 178.464 177.584 -0.255 0.000 0.737 128 A CA 2.469 54.325 52.037 -0.301 0.000 1.045 128 A CB -1.651 17.309 19.000 -0.066 0.000 0.980 128 A HN 0.948 nan 8.150 nan 0.000 0.628 129 F N -5.176 114.715 119.950 -0.098 0.000 2.540 129 F HA -0.217 4.310 4.527 -0.000 0.000 0.722 129 F C 2.000 177.781 175.800 -0.031 0.000 0.486 129 F CA 2.749 60.453 58.000 -0.494 0.000 0.756 129 F CB -1.996 36.430 39.000 -0.958 0.000 1.620 129 F HN 2.174 nan 8.300 nan 0.000 0.271 130 A N -0.334 122.581 122.820 0.159 0.000 3.562 130 A HA 0.234 4.554 4.320 -0.000 0.000 0.232 130 A C 0.883 178.552 177.584 0.141 0.000 1.178 130 A CA 1.293 53.425 52.037 0.157 0.000 1.500 130 A CB -2.039 17.083 19.000 0.203 0.000 1.009 130 A HN 2.196 nan 8.150 nan 0.000 0.862 131 G N 0.229 109.097 108.800 0.112 0.000 4.519 131 G HA2 0.629 4.589 3.960 -0.000 0.000 0.336 131 G HA3 0.629 4.589 3.960 -0.000 0.000 0.336 131 G C 0.369 175.280 174.900 0.017 0.000 1.491 131 G CA 0.788 45.942 45.100 0.090 0.000 1.008 131 G HN 1.666 nan 8.290 nan 0.000 0.515 132 V N -0.908 119.015 119.914 0.015 0.000 5.806 132 V HA 0.511 4.631 4.120 -0.000 0.000 0.274 132 V C 1.027 177.107 176.094 -0.023 0.000 1.486 132 V CA -0.774 61.512 62.300 -0.024 0.000 0.635 132 V CB -0.352 31.471 31.823 0.000 0.000 1.369 132 V HN 0.404 nan 8.190 nan 0.000 0.377 133 N N 1.496 120.182 118.700 -0.023 0.000 2.652 133 N HA -0.142 4.598 4.740 -0.000 0.000 0.281 133 N C 0.585 176.075 175.510 -0.032 0.000 1.084 133 N CA 1.089 54.126 53.050 -0.021 0.000 0.775 133 N CB -1.228 37.257 38.487 -0.003 0.000 0.923 133 N HN 1.446 nan 8.380 nan 0.000 0.558 134 G N 1.196 109.960 108.800 -0.060 0.000 2.641 134 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.293 134 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.293 134 G C 0.418 175.289 174.900 -0.048 0.000 0.541 134 G CA 0.570 45.623 45.100 -0.078 0.000 1.196 134 G HN 0.502 nan 8.290 nan 0.000 0.237 135 K N 1.979 122.364 120.400 -0.026 0.000 2.761 135 K HA 0.291 4.611 4.320 -0.000 0.000 0.257 135 K C 1.341 177.960 176.600 0.032 0.000 1.053 135 K CA 0.125 56.411 56.287 -0.001 0.000 1.035 135 K CB 0.234 32.740 32.500 0.011 0.000 1.267 135 K HN 0.352 nan 8.250 nan 0.000 0.505 136 T N 0.223 114.792 114.554 0.025 0.000 2.736 136 T HA -0.355 3.995 4.350 -0.000 0.000 0.265 136 T C 1.678 176.454 174.700 0.127 0.000 1.031 136 T CA 1.993 64.143 62.100 0.083 0.000 1.155 136 T CB -0.197 68.697 68.868 0.043 0.000 0.849 136 T HN 0.627 nan 8.240 nan 0.000 0.471 137 K N 1.088 121.539 120.400 0.084 0.000 2.160 137 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 137 K C 2.311 178.969 176.600 0.096 0.000 1.047 137 K CA 1.988 58.324 56.287 0.082 0.000 0.930 137 K CB -0.131 32.403 32.500 0.057 0.000 0.720 137 K HN 0.710 nan 8.250 nan 0.000 0.450 138 E N -0.517 119.747 120.200 0.106 0.000 2.042 138 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 138 E C 1.827 178.527 176.600 0.167 0.000 0.974 138 E CA 0.901 57.374 56.400 0.121 0.000 0.806 138 E CB -0.269 29.492 29.700 0.102 0.000 0.769 138 E HN 0.236 nan 8.360 nan 0.000 0.451 139 F N 1.813 121.795 119.950 0.052 0.000 2.120 139 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 139 F C 2.084 178.019 175.800 0.225 0.000 1.095 139 F CA 1.020 59.068 58.000 0.079 0.000 1.249 139 F CB -0.203 38.750 39.000 -0.078 0.000 0.995 139 F HN -0.021 nan 8.300 nan 0.000 0.480 140 L N 0.212 121.498 121.223 0.105 0.000 2.079 140 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 140 L C 2.462 179.358 176.870 0.043 0.000 1.081 140 L CA 1.890 56.794 54.840 0.106 0.000 0.752 140 L CB -1.331 40.838 42.059 0.183 0.000 0.896 140 L HN 0.214 nan 8.230 nan 0.000 0.433 141 A N -1.137 121.720 122.820 0.061 0.000 1.821 141 A HA -0.299 4.021 4.320 -0.000 0.000 0.215 141 A C 2.138 179.748 177.584 0.044 0.000 1.214 141 A CA 1.631 53.701 52.037 0.055 0.000 0.608 141 A CB -1.721 17.329 19.000 0.083 0.000 0.862 141 A HN 0.674 nan 8.150 nan 0.000 0.448 142 W N 0.935 122.174 121.300 -0.101 0.000 2.292 142 W HA -0.272 4.388 4.660 -0.000 0.000 0.304 142 W C 2.263 178.684 176.519 -0.165 0.000 1.228 142 W CA 2.750 60.042 57.345 -0.088 0.000 1.241 142 W CB -0.188 29.258 29.460 -0.023 0.000 1.142 142 W HN 0.458 nan 8.180 nan 0.000 0.520 143 A N 0.697 123.468 122.820 -0.081 0.000 1.842 143 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 143 A C 2.069 179.485 177.584 -0.280 0.000 1.206 143 A CA 2.440 54.332 52.037 -0.241 0.000 0.630 143 A CB -1.385 17.525 19.000 -0.150 0.000 0.839 143 A HN 0.412 nan 8.150 nan 0.000 0.447 144 K N -0.264 120.041 120.400 -0.159 0.000 2.001 144 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 144 K C 2.008 178.479 176.600 -0.215 0.000 1.050 144 K CA 2.129 58.322 56.287 -0.155 0.000 0.934 144 K CB -0.288 32.155 32.500 -0.095 0.000 0.718 144 K HN 0.562 nan 8.250 nan 0.000 0.443 145 E N -0.484 119.581 120.200 -0.224 0.000 2.492 145 E HA -0.174 4.176 4.350 -0.000 0.000 0.204 145 E C 0.902 177.280 176.600 -0.370 0.000 1.073 145 E CA 1.073 57.328 56.400 -0.242 0.000 0.887 145 E CB 0.013 29.600 29.700 -0.189 0.000 0.813 145 E HN 0.437 nan 8.360 nan 0.000 0.562 146 A N -0.254 122.255 122.820 -0.520 0.000 2.288 146 A HA 0.466 4.786 4.320 -0.000 0.000 0.216 146 A C 1.528 178.903 177.584 -0.348 0.000 1.199 146 A CA 0.360 52.032 52.037 -0.608 0.000 0.891 146 A CB 0.222 18.493 19.000 -1.214 0.000 0.923 146 A HN 0.526 nan 8.150 nan 0.000 0.500 147 G N -0.387 108.257 108.800 -0.259 0.000 2.215 147 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.198 147 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.198 147 G C -0.296 174.526 174.900 -0.130 0.000 1.047 147 G CA 0.033 45.033 45.100 -0.166 0.000 0.747 147 G HN 0.603 nan 8.290 nan 0.000 0.495 148 L N 1.273 122.413 121.223 -0.138 0.000 2.492 148 L HA 0.330 4.670 4.340 -0.000 0.000 0.258 148 L C 0.899 177.666 176.870 -0.172 0.000 1.028 148 L CA -0.606 54.190 54.840 -0.073 0.000 0.900 148 L CB 1.010 43.127 42.059 0.096 0.000 1.191 148 L HN 0.259 nan 8.230 nan 0.000 0.459 149 D N 1.155 121.396 120.400 -0.265 0.000 2.162 149 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 149 D C 1.265 177.121 176.300 -0.740 0.000 0.967 149 D CA 1.241 55.030 54.000 -0.352 0.000 0.840 149 D CB 0.615 41.263 40.800 -0.254 0.000 0.972 149 D HN 0.637 nan 8.370 nan 0.000 0.482 150 G N 0.191 108.431 108.800 -0.933 0.000 2.198 150 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.156 150 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.156 150 G C 0.858 175.319 174.900 -0.732 0.000 1.012 150 G CA 0.561 44.696 45.100 -1.608 0.000 0.692 150 G HN 0.548 nan 8.290 nan 0.000 0.492 151 S N -0.516 114.938 115.700 -0.410 0.000 2.603 151 S HA 0.453 4.923 4.470 -0.000 0.000 0.220 151 S C 0.436 174.956 174.600 -0.133 0.000 0.967 151 S CA 0.784 58.851 58.200 -0.221 0.000 0.920 151 S CB 0.368 63.471 63.200 -0.162 0.000 0.773 151 S HN 0.604 nan 8.310 nan 0.000 0.529 152 E N 1.138 121.261 120.200 -0.128 0.000 2.366 152 E HA 0.367 4.717 4.350 -0.000 0.000 0.278 152 E C -1.257 175.406 176.600 0.106 0.000 0.923 152 E CA -0.727 55.668 56.400 -0.009 0.000 0.761 152 E CB 2.145 31.845 29.700 -0.000 0.000 1.231 152 E HN 0.333 nan 8.360 nan 0.000 0.443 153 S N 0.369 116.156 115.700 0.144 0.000 2.548 153 S HA 0.411 4.881 4.470 -0.000 0.000 0.277 153 S C -0.027 174.702 174.600 0.214 0.000 1.315 153 S CA -0.670 57.663 58.200 0.221 0.000 1.050 153 S CB 0.791 64.068 63.200 0.128 0.000 0.918 153 S HN 0.240 nan 8.310 nan 0.000 0.497 154 V N 3.776 123.855 119.914 0.275 0.000 2.487 154 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 154 V C -0.559 175.611 176.094 0.127 0.000 1.028 154 V CA -0.850 61.586 62.300 0.227 0.000 0.860 154 V CB 1.503 33.541 31.823 0.358 0.000 0.991 154 V HN 0.884 nan 8.190 nan 0.000 0.427 155 L N 6.565 127.842 121.223 0.089 0.000 2.328 155 L HA 0.502 4.842 4.340 -0.000 0.000 0.280 155 L C -0.453 176.452 176.870 0.058 0.000 1.111 155 L CA -0.137 54.726 54.840 0.040 0.000 0.909 155 L CB 0.465 42.533 42.059 0.015 0.000 1.277 155 L HN 0.633 nan 8.230 nan 0.000 0.433 156 L N 5.575 126.821 121.223 0.037 0.000 2.410 156 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 156 L C -0.591 176.286 176.870 0.012 0.000 1.152 156 L CA 0.437 55.304 54.840 0.045 0.000 0.855 156 L CB 0.998 43.013 42.059 -0.073 0.000 1.129 156 L HN 0.381 nan 8.230 nan 0.000 0.463 157 V N 5.009 124.962 119.914 0.064 0.000 2.445 157 V HA 0.562 4.682 4.120 -0.000 0.000 0.283 157 V C -0.137 176.010 176.094 0.088 0.000 1.014 157 V CA -0.309 62.021 62.300 0.050 0.000 0.852 157 V CB 1.093 32.946 31.823 0.051 0.000 1.021 157 V HN 0.924 nan 8.190 nan 0.000 0.435 158 T N 2.410 116.995 114.554 0.051 0.000 2.762 158 T HA 0.608 4.958 4.350 -0.000 0.000 0.301 158 T C 0.892 175.611 174.700 0.031 0.000 1.299 158 T CA 0.466 62.615 62.100 0.082 0.000 1.005 158 T CB 2.042 71.002 68.868 0.154 0.000 1.377 158 T HN 0.614 nan 8.240 nan 0.000 0.504 159 G N 1.135 109.962 108.800 0.045 0.000 2.986 159 G HA2 0.106 4.066 3.960 -0.000 0.000 0.213 159 G HA3 0.106 4.066 3.960 -0.000 0.000 0.213 159 G C 0.595 175.494 174.900 -0.000 0.000 1.156 159 G CA -0.149 44.962 45.100 0.018 0.000 0.763 159 G HN 0.610 nan 8.290 nan 0.000 0.547 160 N N 1.751 120.455 118.700 0.006 0.000 2.498 160 N HA 0.028 4.768 4.740 -0.000 0.000 0.277 160 N C 1.253 176.709 175.510 -0.091 0.000 1.208 160 N CA -0.152 52.884 53.050 -0.023 0.000 1.029 160 N CB 0.393 38.889 38.487 0.015 0.000 1.403 160 N HN 0.113 nan 8.380 nan 0.000 0.500 161 E N 2.614 122.769 120.200 -0.076 0.000 2.147 161 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 161 E C 1.537 178.059 176.600 -0.130 0.000 1.005 161 E CA 1.004 57.345 56.400 -0.098 0.000 0.810 161 E CB 0.129 29.788 29.700 -0.069 0.000 0.736 161 E HN 0.644 nan 8.360 nan 0.000 0.460 162 L N -0.227 120.929 121.223 -0.112 0.000 2.042 162 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 162 L C 2.566 179.316 176.870 -0.201 0.000 1.076 162 L CA 0.935 55.701 54.840 -0.122 0.000 0.749 162 L CB -0.504 41.506 42.059 -0.081 0.000 0.893 162 L HN 0.011 nan 8.230 nan 0.000 0.432 163 V N -0.608 119.139 119.914 -0.279 0.000 2.255 163 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 163 V C 2.606 178.373 176.094 -0.544 0.000 1.038 163 V CA 1.629 63.623 62.300 -0.510 0.000 1.008 163 V CB -0.515 30.853 31.823 -0.759 0.000 0.645 163 V HN 0.345 nan 8.190 nan 0.000 0.449 164 R N 0.177 120.431 120.500 -0.410 0.000 2.134 164 R HA -0.233 4.107 4.340 -0.000 0.000 0.248 164 R C 2.486 178.583 176.300 -0.338 0.000 1.143 164 R CA 2.093 57.982 56.100 -0.351 0.000 0.957 164 R CB -0.378 29.793 30.300 -0.216 0.000 0.867 164 R HN 0.405 nan 8.270 nan 0.000 0.441 165 R N -0.862 119.480 120.500 -0.263 0.000 2.083 165 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 165 R C 2.240 178.396 176.300 -0.239 0.000 1.137 165 R CA 1.493 57.467 56.100 -0.210 0.000 0.951 165 R CB -0.452 29.758 30.300 -0.151 0.000 0.851 165 R HN 0.334 nan 8.270 nan 0.000 0.434 166 A N 0.607 123.253 122.820 -0.289 0.000 2.067 166 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 166 A C 2.146 179.512 177.584 -0.363 0.000 1.158 166 A CA 1.563 53.450 52.037 -0.249 0.000 0.661 166 A CB -0.241 18.653 19.000 -0.176 0.000 0.801 166 A HN 0.419 nan 8.150 nan 0.000 0.452 167 A N -0.634 121.804 122.820 -0.637 0.000 1.887 167 A HA 0.154 4.474 4.320 -0.000 0.000 0.210 167 A C 1.928 179.261 177.584 -0.419 0.000 1.221 167 A CA 0.976 52.576 52.037 -0.728 0.000 0.635 167 A CB -0.404 17.951 19.000 -1.076 0.000 0.881 167 A HN 0.414 nan 8.150 nan 0.000 0.456 168 R N -0.059 120.237 120.500 -0.340 0.000 2.312 168 R HA -0.308 4.032 4.340 -0.000 0.000 0.233 168 R C 2.012 178.191 176.300 -0.202 0.000 1.097 168 R CA 2.531 58.490 56.100 -0.235 0.000 0.864 168 R CB -0.896 29.296 30.300 -0.180 0.000 0.987 168 R HN 0.748 nan 8.270 nan 0.000 0.405 169 N N -0.110 118.489 118.700 -0.169 0.000 2.430 169 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 169 N C -0.578 174.843 175.510 -0.149 0.000 1.032 169 N CA -0.068 52.906 53.050 -0.127 0.000 0.893 169 N CB 0.035 38.470 38.487 -0.087 0.000 0.957 169 N HN -0.069 nan 8.380 nan 0.000 0.442 170 L N 1.969 123.039 121.223 -0.254 0.000 2.462 170 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 170 L C -1.257 175.409 176.870 -0.339 0.000 1.166 170 L CA -1.156 53.448 54.840 -0.395 0.000 0.880 170 L CB 0.519 42.071 42.059 -0.846 0.000 1.142 170 L HN 0.062 nan 8.230 nan 0.000 0.473 171 P HA -0.085 nan 4.420 nan 0.000 0.244 171 P C 0.190 177.568 177.300 0.131 0.000 1.211 171 P CA 0.824 63.939 63.100 0.026 0.000 0.760 171 P CB -0.074 31.700 31.700 0.124 0.000 0.961 172 W N -1.622 119.698 121.300 0.032 0.000 2.304 172 W HA 0.422 5.082 4.660 -0.000 0.000 0.326 172 W C -1.074 175.473 176.519 0.046 0.000 0.920 172 W CA -0.313 57.053 57.345 0.035 0.000 1.518 172 W CB -0.027 29.459 29.460 0.042 0.000 1.112 172 W HN -0.339 nan 8.180 nan 0.000 0.528 173 V N 2.411 122.172 119.914 -0.255 0.000 2.588 173 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 173 V C -0.377 175.618 176.094 -0.165 0.000 1.042 173 V CA -0.942 61.220 62.300 -0.230 0.000 0.877 173 V CB 2.172 33.723 31.823 -0.454 0.000 0.996 173 V HN -0.151 nan 8.190 nan 0.000 0.425 174 V N 4.104 123.958 119.914 -0.100 0.000 2.376 174 V HA 0.532 4.652 4.120 -0.000 0.000 0.287 174 V C 0.325 176.357 176.094 -0.104 0.000 1.015 174 V CA 0.271 62.516 62.300 -0.093 0.000 0.834 174 V CB 1.828 33.616 31.823 -0.058 0.000 1.001 174 V HN 1.077 nan 8.190 nan 0.000 0.428 175 T N 6.022 120.493 114.554 -0.139 0.000 2.793 175 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 175 T C -0.596 174.047 174.700 -0.095 0.000 1.038 175 T CA 0.106 62.115 62.100 -0.151 0.000 0.948 175 T CB 0.708 69.454 68.868 -0.203 0.000 1.231 175 T HN 1.251 nan 8.240 nan 0.000 0.538 176 L N 0.179 121.351 121.223 -0.086 0.000 5.146 176 L HA 0.482 4.822 4.340 -0.000 0.000 0.237 176 L C -0.829 176.021 176.870 -0.033 0.000 1.085 176 L CA -0.675 54.134 54.840 -0.052 0.000 0.889 176 L CB -0.318 41.721 42.059 -0.034 0.000 1.562 176 L HN 0.837 nan 8.230 nan 0.000 0.333 177 A N 6.377 129.182 122.820 -0.026 0.000 2.483 177 A HA 0.531 4.851 4.320 -0.000 0.000 0.238 177 A C -1.547 176.044 177.584 0.011 0.000 1.070 177 A CA -0.265 51.766 52.037 -0.010 0.000 0.770 177 A CB -0.145 18.849 19.000 -0.012 0.000 1.008 177 A HN 0.708 nan 8.150 nan 0.000 0.497 178 P HA -0.209 nan 4.420 nan 0.000 0.217 178 P C 0.341 177.672 177.300 0.051 0.000 1.148 178 P CA 1.752 64.881 63.100 0.049 0.000 0.834 178 P CB 0.143 31.881 31.700 0.062 0.000 0.783 179 E N -0.610 119.612 120.200 0.036 0.000 2.478 179 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 179 E C 2.149 178.767 176.600 0.031 0.000 1.045 179 E CA 0.679 57.100 56.400 0.036 0.000 0.868 179 E CB -1.157 28.557 29.700 0.023 0.000 0.885 179 E HN 0.289 nan 8.360 nan 0.000 0.505 180 G N 0.656 109.469 108.800 0.022 0.000 2.813 180 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.209 180 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.209 180 G C 0.520 175.435 174.900 0.024 0.000 1.150 180 G CA -0.382 44.726 45.100 0.014 0.000 0.785 180 G HN 0.162 nan 8.290 nan 0.000 0.535 181 L N 1.654 122.900 121.223 0.038 0.000 2.593 181 L HA 0.060 4.400 4.340 -0.000 0.000 0.287 181 L C -0.226 176.680 176.870 0.061 0.000 1.243 181 L CA 0.712 55.580 54.840 0.046 0.000 0.890 181 L CB 0.074 42.175 42.059 0.070 0.000 1.134 181 L HN 0.589 nan 8.230 nan 0.000 0.502 182 N N 0.618 119.353 118.700 0.059 0.000 2.521 182 N HA 0.111 4.851 4.740 -0.000 0.000 0.269 182 N C 0.119 175.682 175.510 0.088 0.000 1.079 182 N CA -0.439 52.660 53.050 0.081 0.000 0.980 182 N CB 1.236 39.761 38.487 0.063 0.000 1.667 182 N HN 0.178 nan 8.380 nan 0.000 0.498 183 V N 1.806 121.787 119.914 0.112 0.000 2.370 183 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 183 V C 1.694 177.858 176.094 0.117 0.000 1.068 183 V CA 1.903 64.267 62.300 0.107 0.000 1.061 183 V CB -1.021 30.876 31.823 0.123 0.000 0.656 183 V HN 0.773 nan 8.190 nan 0.000 0.455 184 Y N 2.140 122.443 120.300 0.005 0.000 2.014 184 Y HA -0.256 4.294 4.550 -0.000 0.000 0.270 184 Y C 2.436 178.334 175.900 -0.002 0.000 1.145 184 Y CA 2.413 60.506 58.100 -0.011 0.000 1.106 184 Y CB -1.044 37.386 38.460 -0.050 0.000 0.968 184 Y HN 0.400 nan 8.280 nan 0.000 0.484 185 D N 0.266 120.622 120.400 -0.074 0.000 2.149 185 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 185 D C 2.359 178.580 176.300 -0.131 0.000 1.001 185 D CA 1.859 55.755 54.000 -0.173 0.000 0.849 185 D CB -0.247 40.527 40.800 -0.043 0.000 0.939 185 D HN 0.344 nan 8.370 nan 0.000 0.449 186 I N 1.090 121.628 120.570 -0.053 0.000 2.069 186 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 186 I C 2.717 178.805 176.117 -0.048 0.000 1.053 186 I CA 0.921 62.202 61.300 -0.031 0.000 1.311 186 I CB -1.365 36.636 38.000 0.002 0.000 1.030 186 I HN -0.064 nan 8.210 nan 0.000 0.398 187 V N 1.269 121.157 119.914 -0.044 0.000 2.453 187 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 187 V C 2.576 178.613 176.094 -0.094 0.000 1.068 187 V CA 1.776 64.053 62.300 -0.039 0.000 1.070 187 V CB -1.085 30.744 31.823 0.010 0.000 0.664 187 V HN 0.429 nan 8.190 nan 0.000 0.461 188 R N 1.054 121.422 120.500 -0.219 0.000 2.148 188 R HA -0.035 4.305 4.340 -0.000 0.000 0.227 188 R C 1.111 177.345 176.300 -0.111 0.000 1.103 188 R CA 1.273 57.229 56.100 -0.239 0.000 0.983 188 R CB -0.566 29.481 30.300 -0.422 0.000 0.874 188 R HN 0.689 nan 8.270 nan 0.000 0.451 189 T N -1.846 112.662 114.554 -0.077 0.000 2.824 189 T HA 0.247 4.597 4.350 -0.000 0.000 0.280 189 T C 0.620 175.325 174.700 0.009 0.000 0.995 189 T CA -0.930 61.160 62.100 -0.016 0.000 1.009 189 T CB 2.441 71.307 68.868 -0.002 0.000 0.955 189 T HN 0.052 nan 8.240 nan 0.000 0.452 190 E N 1.302 121.520 120.200 0.030 0.000 2.072 190 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 190 E C 0.858 177.482 176.600 0.041 0.000 0.985 190 E CA 0.811 57.231 56.400 0.033 0.000 0.801 190 E CB 0.196 29.916 29.700 0.034 0.000 0.750 190 E HN 0.487 nan 8.360 nan 0.000 0.452 191 R N 0.615 121.153 120.500 0.063 0.000 2.589 191 R HA 0.461 4.801 4.340 -0.000 0.000 0.293 191 R C -1.132 175.215 176.300 0.079 0.000 0.963 191 R CA -0.498 55.646 56.100 0.072 0.000 0.905 191 R CB 1.420 31.778 30.300 0.096 0.000 1.144 191 R HN 0.023 nan 8.270 nan 0.000 0.459 192 L N 4.180 125.445 121.223 0.070 0.000 2.316 192 L HA 0.497 4.837 4.340 -0.000 0.000 0.280 192 L C -1.462 175.464 176.870 0.094 0.000 1.006 192 L CA -0.766 54.114 54.840 0.068 0.000 0.836 192 L CB 1.576 43.658 42.059 0.038 0.000 1.221 192 L HN 0.357 nan 8.230 nan 0.000 0.418 193 V N 6.451 126.445 119.914 0.133 0.000 2.443 193 V HA 0.510 4.630 4.120 -0.000 0.000 0.293 193 V C -0.109 176.103 176.094 0.196 0.000 1.021 193 V CA -0.376 62.035 62.300 0.184 0.000 0.848 193 V CB 1.649 33.643 31.823 0.286 0.000 0.998 193 V HN 0.860 nan 8.190 nan 0.000 0.424 194 M N 2.419 122.123 119.600 0.173 0.000 2.593 194 M HA 0.783 5.263 4.480 -0.000 0.000 0.290 194 M C -1.012 175.380 176.300 0.155 0.000 1.244 194 M CA -0.904 54.504 55.300 0.179 0.000 0.857 194 M CB 2.051 34.744 32.600 0.155 0.000 1.738 194 M HN 0.528 nan 8.290 nan 0.000 0.461 195 D N 0.958 121.444 120.400 0.144 0.000 0.000 195 D HA 0.283 4.923 4.640 -0.000 0.000 0.000 195 D C 0.636 176.990 176.300 0.090 0.000 0.000 195 D CA -0.545 53.484 54.000 0.048 0.000 0.000 195 D CB 0.775 41.568 40.800 -0.012 0.000 0.000 195 D HN 0.766 nan 8.370 nan 0.000 0.000 196 L N -0.587 120.660 121.223 0.041 0.000 2.046 196 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 196 L C 0.484 177.458 176.870 0.174 0.000 1.077 196 L CA 1.336 56.229 54.840 0.088 0.000 0.747 196 L CB -0.430 41.647 42.059 0.031 0.000 0.896 196 L HN 0.382 nan 8.230 nan 0.000 0.432 197 D N -1.567 118.906 120.400 0.122 0.000 2.346 197 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 197 D C 1.099 177.503 176.300 0.174 0.000 1.308 197 D CA 0.784 54.860 54.000 0.128 0.000 0.987 197 D CB 0.237 41.089 40.800 0.087 0.000 1.114 197 D HN 0.225 nan 8.370 nan 0.000 0.529 198 A N -0.206 122.702 122.820 0.147 0.000 1.344 198 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 198 A C 1.791 179.510 177.584 0.225 0.000 0.364 198 A CA 1.954 54.086 52.037 0.158 0.000 1.096 198 A CB -2.332 16.760 19.000 0.152 0.000 1.468 198 A HN 0.753 nan 8.150 nan 0.000 0.722 199 W N 1.451 122.821 121.300 0.116 0.000 2.389 199 W HA -0.152 4.508 4.660 0.000 0.000 0.267 199 W C 1.728 178.362 176.519 0.192 0.000 1.219 199 W CA 2.314 59.768 57.345 0.182 0.000 1.189 199 W CB -0.153 29.377 29.460 0.117 0.000 1.129 199 W HN 0.628 nan 8.180 nan 0.000 0.581 200 E N -0.006 120.332 120.200 0.231 0.000 2.046 200 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 200 E C 2.192 178.810 176.600 0.030 0.000 0.982 200 E CA 1.229 57.704 56.400 0.124 0.000 0.800 200 E CB -1.157 28.617 29.700 0.123 0.000 0.756 200 E HN 0.256 nan 8.360 nan 0.000 0.449 201 V N 1.126 121.071 119.914 0.052 0.000 2.307 201 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 201 V C 2.201 178.280 176.094 -0.025 0.000 1.045 201 V CA 1.712 64.023 62.300 0.017 0.000 1.024 201 V CB -0.521 31.328 31.823 0.045 0.000 0.651 201 V HN 0.192 nan 8.190 nan 0.000 0.449 202 F N 1.184 121.042 119.950 -0.154 0.000 2.154 202 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 202 F C 2.243 177.850 175.800 -0.321 0.000 1.087 202 F CA 2.587 60.439 58.000 -0.246 0.000 1.274 202 F CB -0.564 38.223 39.000 -0.355 0.000 1.009 202 F HN 0.297 nan 8.300 nan 0.000 0.485 203 Q N 0.858 120.340 119.800 -0.530 0.000 1.967 203 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 203 Q C 1.984 177.747 176.000 -0.394 0.000 0.985 203 Q CA 2.502 57.973 55.803 -0.553 0.000 0.839 203 Q CB -0.709 27.857 28.738 -0.285 0.000 0.906 203 Q HN 0.625 nan 8.270 nan 0.000 0.423 204 N N -0.560 118.004 118.700 -0.228 0.000 2.258 204 N HA -0.190 4.550 4.740 -0.000 0.000 0.187 204 N C 1.643 177.052 175.510 -0.169 0.000 1.012 204 N CA 0.449 53.407 53.050 -0.153 0.000 0.870 204 N CB 0.000 38.438 38.487 -0.083 0.000 0.977 204 N HN 0.089 nan 8.380 nan 0.000 0.434 205 R N 1.114 121.482 120.500 -0.221 0.000 2.075 205 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 205 R C 0.953 177.120 176.300 -0.222 0.000 1.140 205 R CA 0.504 56.493 56.100 -0.186 0.000 0.928 205 R CB -1.110 29.087 30.300 -0.173 0.000 0.834 205 R HN 0.220 nan 8.270 nan 0.000 0.429 206 I N 0.733 121.085 120.570 -0.364 0.000 2.517 206 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 206 I C 0.199 176.184 176.117 -0.219 0.000 1.106 206 I CA 0.790 61.910 61.300 -0.300 0.000 1.402 206 I CB 0.401 38.152 38.000 -0.414 0.000 1.399 206 I HN 0.441 nan 8.210 nan 0.000 0.535 207 G N 0.000 108.713 108.800 -0.144 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 45.037 45.100 -0.106 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925