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 1jxv_1_B DATA FIRST_RESID 4 DATA SEQUENCE CERTFIAIKP DGVQRGLVGE IIKRFEQKGF RLVGLKFMQA SEDLLKEHYV DATA SEQUENCE DLKDRPFFAG LVKYMHSGPV VAMVWEGLNV VKTGRVMLGE TNPADSKPGT DATA SEQUENCE IRGDFCIQVG RNIIHGSDSV ESAEKEIGLW FHPEELVDYT SCAQNWIYE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.971 174.990 -0.031 0.000 1.270 4 C CA 0.000 58.978 59.018 -0.066 0.000 1.963 4 C CB 0.000 27.688 27.740 -0.086 0.000 2.134 5 E N 1.300 121.489 120.200 -0.018 0.000 2.437 5 E HA 0.281 4.630 4.350 -0.001 0.000 0.263 5 E C -0.343 176.252 176.600 -0.008 0.000 1.030 5 E CA 0.615 57.011 56.400 -0.006 0.000 0.934 5 E CB 0.559 30.261 29.700 0.004 0.000 0.943 5 E HN 0.461 nan 8.360 nan 0.000 0.444 6 R N 1.574 122.068 120.500 -0.011 0.000 2.673 6 R HA 0.382 4.721 4.340 -0.001 0.000 0.281 6 R C -0.970 175.330 176.300 -0.001 0.000 0.991 6 R CA -0.676 55.415 56.100 -0.015 0.000 0.896 6 R CB 2.357 32.643 30.300 -0.024 0.000 1.201 6 R HN 0.466 nan 8.270 nan 0.000 0.457 7 T N 1.119 115.673 114.554 0.001 0.000 2.916 7 T HA 0.533 4.882 4.350 -0.001 0.000 0.292 7 T C -1.661 173.089 174.700 0.083 0.000 1.055 7 T CA -0.560 61.563 62.100 0.038 0.000 1.009 7 T CB 0.955 69.818 68.868 -0.007 0.000 1.118 7 T HN 0.356 nan 8.240 nan 0.000 0.497 8 F N 3.852 123.791 119.950 -0.018 0.000 2.415 8 F HA 0.768 5.295 4.527 -0.001 0.000 0.348 8 F C -1.165 174.623 175.800 -0.021 0.000 1.119 8 F CA -1.050 56.937 58.000 -0.021 0.000 1.069 8 F CB 0.532 39.549 39.000 0.028 0.000 1.124 8 F HN 0.410 nan 8.300 nan 0.000 0.472 9 I N 5.628 125.745 120.570 -0.755 0.000 2.466 9 I HA 0.586 4.755 4.170 -0.001 0.000 0.289 9 I C -0.785 174.811 176.117 -0.868 0.000 1.026 9 I CA -0.485 60.426 61.300 -0.647 0.000 1.078 9 I CB 1.900 39.649 38.000 -0.419 0.000 1.249 9 I HN 0.773 nan 8.210 nan 0.000 0.429 10 A N 7.503 129.926 122.820 -0.662 0.000 2.318 10 A HA 0.764 5.083 4.320 -0.001 0.000 0.317 10 A C -0.501 176.990 177.584 -0.155 0.000 1.159 10 A CA -0.501 51.240 52.037 -0.492 0.000 0.799 10 A CB 0.494 19.177 19.000 -0.528 0.000 1.194 10 A HN 0.654 nan 8.150 nan 0.000 0.479 11 I N 3.121 123.639 120.570 -0.087 0.000 2.337 11 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 11 I C 0.527 176.668 176.117 0.039 0.000 1.046 11 I CA -0.084 61.222 61.300 0.010 0.000 1.324 11 I CB 0.846 38.867 38.000 0.035 0.000 1.409 11 I HN 0.659 nan 8.210 nan 0.000 0.494 12 K N 7.275 127.722 120.400 0.077 0.000 2.120 12 K HA 0.194 4.514 4.320 -0.001 0.000 0.245 12 K C -1.564 175.074 176.600 0.064 0.000 1.024 12 K CA -1.267 55.073 56.287 0.089 0.000 0.906 12 K CB 0.226 32.837 32.500 0.185 0.000 1.051 12 K HN 0.206 nan 8.250 nan 0.000 0.491 13 P HA -0.242 nan 4.420 nan 0.000 0.216 13 P C 0.495 177.841 177.300 0.077 0.000 1.150 13 P CA 1.527 64.601 63.100 -0.043 0.000 0.843 13 P CB 0.058 31.595 31.700 -0.271 0.000 0.787 14 D N -1.465 119.047 120.400 0.186 0.000 2.224 14 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 14 D C 2.132 178.498 176.300 0.110 0.000 0.965 14 D CA 1.435 55.543 54.000 0.180 0.000 0.852 14 D CB -1.401 39.535 40.800 0.227 0.000 0.947 14 D HN 0.154 nan 8.370 nan 0.000 0.494 15 G N 1.006 109.866 108.800 0.100 0.000 2.403 15 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.216 15 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.216 15 G C 1.863 176.786 174.900 0.038 0.000 1.154 15 G CA 0.850 45.984 45.100 0.056 0.000 0.784 15 G HN 0.281 nan 8.290 nan 0.000 0.538 16 V N 0.349 120.305 119.914 0.070 0.000 2.323 16 V HA -0.157 3.962 4.120 -0.001 0.000 0.244 16 V C 2.930 179.062 176.094 0.063 0.000 1.041 16 V CA 1.624 63.975 62.300 0.085 0.000 1.025 16 V CB -0.419 31.506 31.823 0.170 0.000 0.656 16 V HN 0.253 nan 8.190 nan 0.000 0.451 17 Q N 0.211 120.051 119.800 0.066 0.000 2.135 17 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 17 Q C 2.208 178.229 176.000 0.036 0.000 0.981 17 Q CA 1.413 57.249 55.803 0.055 0.000 0.856 17 Q CB -0.277 28.500 28.738 0.065 0.000 0.902 17 Q HN 0.573 nan 8.270 nan 0.000 0.425 18 R N -0.620 119.897 120.500 0.029 0.000 2.334 18 R HA 0.126 4.465 4.340 -0.001 0.000 0.220 18 R C 0.603 176.887 176.300 -0.026 0.000 0.917 18 R CA 0.533 56.638 56.100 0.009 0.000 1.073 18 R CB 0.318 30.628 30.300 0.016 0.000 1.056 18 R HN 0.298 nan 8.270 nan 0.000 0.506 19 G N 1.750 110.534 108.800 -0.027 0.000 2.298 19 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.287 19 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.287 19 G C 0.290 175.127 174.900 -0.104 0.000 1.075 19 G CA -0.070 44.999 45.100 -0.051 0.000 0.960 19 G HN 0.339 nan 8.290 nan 0.000 0.502 20 L N -0.593 120.555 121.223 -0.126 0.000 2.857 20 L HA 0.193 4.532 4.340 -0.001 0.000 0.249 20 L C 2.340 179.126 176.870 -0.139 0.000 1.172 20 L CA -0.295 54.408 54.840 -0.229 0.000 0.980 20 L CB 0.528 42.396 42.059 -0.317 0.000 1.299 20 L HN 0.212 nan 8.230 nan 0.000 0.535 21 V N 0.548 120.419 119.914 -0.071 0.000 2.307 21 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 21 V C 2.539 178.627 176.094 -0.010 0.000 1.045 21 V CA 2.344 64.628 62.300 -0.027 0.000 1.024 21 V CB -0.803 30.999 31.823 -0.036 0.000 0.651 21 V HN 0.588 nan 8.190 nan 0.000 0.449 22 G N -0.737 108.046 108.800 -0.027 0.000 2.408 22 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 22 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 22 G C 1.480 176.385 174.900 0.009 0.000 1.150 22 G CA 0.921 46.021 45.100 0.001 0.000 0.776 22 G HN 0.505 nan 8.290 nan 0.000 0.542 23 E N 0.646 120.820 120.200 -0.044 0.000 2.058 23 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 23 E C 2.415 179.028 176.600 0.021 0.000 0.997 23 E CA 0.947 57.319 56.400 -0.048 0.000 0.801 23 E CB -0.332 29.226 29.700 -0.237 0.000 0.746 23 E HN 0.510 nan 8.360 nan 0.000 0.450 24 I N -0.065 120.517 120.570 0.019 0.000 2.202 24 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 24 I C 2.242 178.482 176.117 0.204 0.000 1.091 24 I CA 0.905 62.277 61.300 0.120 0.000 1.368 24 I CB -0.202 37.860 38.000 0.104 0.000 1.058 24 I HN 0.146 nan 8.210 nan 0.000 0.410 25 I N 0.698 121.381 120.570 0.189 0.000 2.286 25 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 25 I C 2.580 178.832 176.117 0.225 0.000 1.115 25 I CA 1.307 62.782 61.300 0.291 0.000 1.392 25 I CB -0.337 37.839 38.000 0.294 0.000 1.065 25 I HN 0.203 nan 8.210 nan 0.000 0.418 26 K N 1.003 121.487 120.400 0.140 0.000 2.097 26 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 26 K C 2.300 178.921 176.600 0.035 0.000 1.049 26 K CA 1.140 57.482 56.287 0.092 0.000 0.933 26 K CB 0.057 32.595 32.500 0.063 0.000 0.717 26 K HN 0.169 nan 8.250 nan 0.000 0.442 27 R N -0.340 120.167 120.500 0.012 0.000 2.096 27 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 27 R C 2.228 178.358 176.300 -0.283 0.000 1.127 27 R CA 1.339 57.366 56.100 -0.122 0.000 0.968 27 R CB -0.546 29.664 30.300 -0.149 0.000 0.861 27 R HN 0.268 nan 8.270 nan 0.000 0.440 28 F N 1.324 121.075 119.950 -0.331 0.000 2.234 28 F HA -0.031 4.495 4.527 -0.001 0.000 0.296 28 F C 2.421 178.012 175.800 -0.349 0.000 1.089 28 F CA 0.988 58.642 58.000 -0.577 0.000 1.343 28 F CB -0.103 37.881 39.000 -1.693 0.000 1.040 28 F HN 0.043 nan 8.300 nan 0.000 0.498 29 E N 0.171 120.379 120.200 0.013 0.000 2.047 29 E HA -0.264 4.085 4.350 -0.001 0.000 0.191 29 E C 2.185 178.812 176.600 0.046 0.000 0.987 29 E CA 1.430 57.934 56.400 0.173 0.000 0.799 29 E CB -0.348 29.489 29.700 0.228 0.000 0.752 29 E HN 0.567 nan 8.360 nan 0.000 0.449 30 Q N 1.020 120.809 119.800 -0.019 0.000 2.297 30 Q HA -0.142 4.197 4.340 -0.001 0.000 0.204 30 Q C 1.848 177.769 176.000 -0.131 0.000 0.962 30 Q CA 1.183 56.952 55.803 -0.057 0.000 0.879 30 Q CB -0.049 28.657 28.738 -0.053 0.000 0.947 30 Q HN -0.072 nan 8.270 nan 0.000 0.462 31 K N 0.707 120.982 120.400 -0.208 0.000 2.155 31 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 31 K C 1.105 177.449 176.600 -0.427 0.000 1.052 31 K CA 1.669 57.744 56.287 -0.353 0.000 0.948 31 K CB -0.164 32.042 32.500 -0.489 0.000 0.728 31 K HN 0.461 nan 8.250 nan 0.000 0.448 32 G N -1.706 106.914 108.800 -0.299 0.000 2.205 32 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.180 32 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.180 32 G C -0.212 174.633 174.900 -0.093 0.000 1.004 32 G CA -0.251 44.715 45.100 -0.223 0.000 0.670 32 G HN 0.101 nan 8.290 nan 0.000 0.496 33 F N 1.116 121.155 119.950 0.148 0.000 2.406 33 F HA 0.660 5.186 4.527 -0.001 0.000 0.327 33 F C 1.154 177.240 175.800 0.477 0.000 1.153 33 F CA -0.829 57.352 58.000 0.302 0.000 1.218 33 F CB 0.765 39.961 39.000 0.326 0.000 1.215 33 F HN 0.005 nan 8.300 nan 0.000 0.570 34 R N 2.298 123.189 120.500 0.653 0.000 2.338 34 R HA 0.428 4.767 4.340 -0.001 0.000 0.317 34 R C -1.240 175.166 176.300 0.177 0.000 0.968 34 R CA -1.096 55.211 56.100 0.346 0.000 0.849 34 R CB 0.955 31.287 30.300 0.053 0.000 1.128 34 R HN 0.573 nan 8.270 nan 0.000 0.448 35 L N 6.108 127.274 121.223 -0.095 0.000 2.418 35 L HA 0.057 4.397 4.340 -0.001 0.000 0.274 35 L C 0.526 177.224 176.870 -0.287 0.000 1.135 35 L CA 0.558 54.967 54.840 -0.718 0.000 0.870 35 L CB 1.515 43.159 42.059 -0.691 0.000 1.154 35 L HN 0.621 nan 8.230 nan 0.000 0.462 36 V N 3.709 123.391 119.914 -0.387 0.000 3.612 36 V HA 0.638 4.757 4.120 -0.001 0.000 0.268 36 V C 0.494 176.429 176.094 -0.265 0.000 1.365 36 V CA 0.731 62.906 62.300 -0.208 0.000 1.044 36 V CB 0.361 32.072 31.823 -0.188 0.000 0.820 36 V HN 0.811 nan 8.190 nan 0.000 0.444 37 G N 0.872 109.407 108.800 -0.443 0.000 2.753 37 G HA2 0.632 4.591 3.960 -0.001 0.000 0.297 37 G HA3 0.632 4.591 3.960 -0.001 0.000 0.297 37 G C -2.283 172.453 174.900 -0.274 0.000 1.430 37 G CA -0.403 44.423 45.100 -0.456 0.000 1.040 37 G HN 0.466 nan 8.290 nan 0.000 0.530 38 L N 0.893 122.163 121.223 0.079 0.000 2.513 38 L HA 0.907 5.247 4.340 -0.001 0.000 0.261 38 L C -1.006 176.014 176.870 0.251 0.000 0.945 38 L CA -0.771 54.147 54.840 0.130 0.000 0.848 38 L CB 2.276 44.328 42.059 -0.012 0.000 1.334 38 L HN 0.646 nan 8.230 nan 0.000 0.407 39 K N 4.131 124.673 120.400 0.237 0.000 2.579 39 K HA 0.378 4.697 4.320 -0.001 0.000 0.257 39 K C -2.338 174.399 176.600 0.228 0.000 0.950 39 K CA -0.505 55.896 56.287 0.190 0.000 0.862 39 K CB 1.225 33.763 32.500 0.062 0.000 1.317 39 K HN 0.457 nan 8.250 nan 0.000 0.436 40 F N 6.609 126.576 119.950 0.027 0.000 2.426 40 F HA 0.591 5.117 4.527 -0.001 0.000 0.348 40 F C -0.686 175.123 175.800 0.015 0.000 1.124 40 F CA -0.435 57.577 58.000 0.020 0.000 1.008 40 F CB 1.029 40.036 39.000 0.013 0.000 1.139 40 F HN 0.540 nan 8.300 nan 0.000 0.452 41 M N 3.835 123.259 119.600 -0.295 0.000 2.644 41 M HA 0.455 4.934 4.480 -0.001 0.000 0.273 41 M C -1.920 174.186 176.300 -0.325 0.000 1.253 41 M CA -1.025 54.126 55.300 -0.248 0.000 0.852 41 M CB 2.327 34.885 32.600 -0.070 0.000 1.708 41 M HN 0.549 nan 8.290 nan 0.000 0.471 42 Q N 1.723 121.376 119.800 -0.246 0.000 2.368 42 Q HA 0.687 5.026 4.340 -0.001 0.000 0.256 42 Q C -0.843 175.083 176.000 -0.123 0.000 0.980 42 Q CA -0.368 55.305 55.803 -0.216 0.000 0.887 42 Q CB 1.653 30.238 28.738 -0.255 0.000 1.221 42 Q HN 0.825 nan 8.270 nan 0.000 0.458 43 A N 3.306 126.086 122.820 -0.068 0.000 2.488 43 A HA 0.291 4.611 4.320 -0.001 0.000 0.249 43 A C 0.225 177.820 177.584 0.018 0.000 1.083 43 A CA 0.030 52.003 52.037 -0.107 0.000 0.768 43 A CB 0.170 19.113 19.000 -0.096 0.000 1.017 43 A HN 0.862 nan 8.150 nan 0.000 0.496 44 S N 2.065 117.717 115.700 -0.080 0.000 2.585 44 S HA 0.140 4.609 4.470 -0.001 0.000 0.273 44 S C 0.685 175.189 174.600 -0.159 0.000 1.339 44 S CA 0.059 58.231 58.200 -0.045 0.000 1.028 44 S CB 0.654 63.785 63.200 -0.116 0.000 0.906 44 S HN 0.709 nan 8.310 nan 0.000 0.528 45 E N 1.181 121.180 120.200 -0.336 0.000 2.160 45 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 45 E C 0.917 177.411 176.600 -0.176 0.000 0.991 45 E CA 1.387 57.600 56.400 -0.312 0.000 0.810 45 E CB -0.189 29.269 29.700 -0.404 0.000 0.742 45 E HN 0.682 nan 8.360 nan 0.000 0.466 46 D N 0.941 121.244 120.400 -0.161 0.000 2.084 46 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 46 D C 2.006 178.218 176.300 -0.145 0.000 0.985 46 D CA 0.594 54.523 54.000 -0.118 0.000 0.826 46 D CB -0.324 40.409 40.800 -0.112 0.000 0.978 46 D HN 0.075 nan 8.370 nan 0.000 0.456 47 L N 0.606 121.692 121.223 -0.229 0.000 2.042 47 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 47 L C 2.072 178.740 176.870 -0.336 0.000 1.076 47 L CA 1.485 56.106 54.840 -0.365 0.000 0.749 47 L CB -0.557 41.167 42.059 -0.557 0.000 0.893 47 L HN 0.029 nan 8.230 nan 0.000 0.432 48 L N -0.834 120.247 121.223 -0.237 0.000 2.141 48 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 48 L C 2.592 179.486 176.870 0.040 0.000 1.094 48 L CA 1.242 56.023 54.840 -0.098 0.000 0.763 48 L CB -0.510 41.537 42.059 -0.019 0.000 0.908 48 L HN 0.254 nan 8.230 nan 0.000 0.437 49 K N -0.493 119.924 120.400 0.027 0.000 2.097 49 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 49 K C 2.120 178.845 176.600 0.208 0.000 1.050 49 K CA 0.923 57.328 56.287 0.198 0.000 0.938 49 K CB 0.003 32.612 32.500 0.182 0.000 0.718 49 K HN 0.125 nan 8.250 nan 0.000 0.442 50 E N 0.237 120.471 120.200 0.056 0.000 2.106 50 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 50 E C 1.880 178.495 176.600 0.024 0.000 0.984 50 E CA 1.230 57.641 56.400 0.017 0.000 0.806 50 E CB -0.094 29.566 29.700 -0.066 0.000 0.750 50 E HN 0.365 nan 8.360 nan 0.000 0.458 51 H N -1.051 117.948 119.070 -0.118 0.000 2.321 51 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 51 H C 0.361 175.601 175.328 -0.146 0.000 1.087 51 H CA 1.499 57.439 56.048 -0.180 0.000 1.319 51 H CB -0.037 29.547 29.762 -0.297 0.000 1.379 51 H HN 0.050 nan 8.280 nan 0.000 0.501 52 Y N 0.135 120.565 120.300 0.216 0.000 2.933 52 Y HA 0.182 4.731 4.550 -0.001 0.000 0.380 52 Y C 1.369 177.467 175.900 0.329 0.000 1.056 52 Y CA -0.194 58.055 58.100 0.247 0.000 1.704 52 Y CB 0.195 38.826 38.460 0.285 0.000 1.558 52 Y HN 0.144 nan 8.280 nan 0.000 0.501 53 V N -0.117 119.957 119.914 0.267 0.000 2.719 53 V HA -0.163 3.956 4.120 -0.001 0.000 0.252 53 V C 1.244 177.378 176.094 0.067 0.000 1.065 53 V CA 1.835 64.225 62.300 0.149 0.000 1.086 53 V CB 0.131 31.992 31.823 0.062 0.000 0.700 53 V HN 0.343 nan 8.190 nan 0.000 0.467 54 D N 0.156 120.616 120.400 0.099 0.000 2.378 54 D HA 0.009 4.648 4.640 -0.001 0.000 0.222 54 D C 1.277 177.613 176.300 0.061 0.000 0.980 54 D CA 0.979 55.019 54.000 0.067 0.000 0.907 54 D CB 0.015 40.870 40.800 0.091 0.000 0.899 54 D HN 0.473 nan 8.370 nan 0.000 0.527 55 L N -0.465 120.820 121.223 0.104 0.000 3.014 55 L HA 0.257 4.597 4.340 -0.001 0.000 0.263 55 L C 1.818 178.553 176.870 -0.226 0.000 1.207 55 L CA -0.237 54.625 54.840 0.037 0.000 1.017 55 L CB 0.335 42.526 42.059 0.219 0.000 1.360 55 L HN -0.198 nan 8.230 nan 0.000 0.560 56 K N 0.905 121.033 120.400 -0.453 0.000 2.152 56 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 56 K C 1.044 177.126 176.600 -0.863 0.000 1.048 56 K CA 1.727 57.339 56.287 -1.126 0.000 0.933 56 K CB 0.254 32.399 32.500 -0.593 0.000 0.721 56 K HN 0.284 nan 8.250 nan 0.000 0.447 57 D N -0.093 120.038 120.400 -0.448 0.000 2.379 57 D HA 0.007 4.646 4.640 -0.001 0.000 0.208 57 D C 0.055 176.205 176.300 -0.250 0.000 1.065 57 D CA 0.103 53.925 54.000 -0.296 0.000 0.848 57 D CB 0.317 41.005 40.800 -0.188 0.000 0.949 57 D HN 0.097 nan 8.370 nan 0.000 0.509 58 R N 1.725 122.037 120.500 -0.313 0.000 2.738 58 R HA 0.103 4.443 4.340 -0.001 0.000 0.268 58 R C -1.365 174.708 176.300 -0.379 0.000 1.062 58 R CA -0.854 55.020 56.100 -0.376 0.000 1.158 58 R CB -0.091 29.794 30.300 -0.690 0.000 1.046 58 R HN 0.017 nan 8.270 nan 0.000 0.493 59 P HA -0.089 nan 4.420 nan 0.000 0.217 59 P C 1.245 178.523 177.300 -0.037 0.000 1.154 59 P CA 1.194 64.240 63.100 -0.091 0.000 0.841 59 P CB -0.157 31.553 31.700 0.018 0.000 0.790 60 F N -1.530 118.469 119.950 0.082 0.000 2.494 60 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 60 F C 2.053 177.905 175.800 0.086 0.000 1.106 60 F CA -0.148 57.889 58.000 0.062 0.000 1.452 60 F CB -2.035 36.981 39.000 0.026 0.000 1.085 60 F HN -0.230 nan 8.300 nan 0.000 0.569 61 F N 2.244 121.966 119.950 -0.379 0.000 2.085 61 F HA -0.313 4.213 4.527 -0.001 0.000 0.299 61 F C 2.433 178.221 175.800 -0.021 0.000 1.096 61 F CA 1.978 59.855 58.000 -0.205 0.000 1.227 61 F CB -0.878 37.967 39.000 -0.258 0.000 0.983 61 F HN 0.102 nan 8.300 nan 0.000 0.482 62 A N 0.229 123.122 122.820 0.122 0.000 1.892 62 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 62 A C 2.503 180.077 177.584 -0.017 0.000 1.188 62 A CA 2.015 54.073 52.037 0.035 0.000 0.631 62 A CB -1.864 17.195 19.000 0.097 0.000 0.822 62 A HN 0.565 nan 8.150 nan 0.000 0.447 63 G N -0.724 108.106 108.800 0.050 0.000 2.408 63 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 63 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 63 G C 1.580 176.525 174.900 0.074 0.000 1.150 63 G CA 0.844 45.987 45.100 0.071 0.000 0.776 63 G HN 0.419 nan 8.290 nan 0.000 0.542 64 L N 0.372 121.621 121.223 0.042 0.000 1.989 64 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 64 L C 2.984 179.845 176.870 -0.015 0.000 1.071 64 L CA 1.186 56.023 54.840 -0.005 0.000 0.749 64 L CB -0.228 41.744 42.059 -0.145 0.000 0.890 64 L HN 0.148 nan 8.230 nan 0.000 0.431 65 V N -0.511 119.303 119.914 -0.165 0.000 2.515 65 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 65 V C 2.438 178.523 176.094 -0.016 0.000 1.058 65 V CA 1.532 63.758 62.300 -0.123 0.000 1.064 65 V CB -0.468 31.149 31.823 -0.344 0.000 0.675 65 V HN 0.348 nan 8.190 nan 0.000 0.461 66 K N -0.194 120.210 120.400 0.006 0.000 2.057 66 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 66 K C 2.072 178.749 176.600 0.129 0.000 1.049 66 K CA 1.628 57.957 56.287 0.070 0.000 0.931 66 K CB -0.615 31.927 32.500 0.071 0.000 0.714 66 K HN 0.533 nan 8.250 nan 0.000 0.440 67 Y N 0.013 120.340 120.300 0.045 0.000 2.184 67 Y HA -0.060 4.489 4.550 -0.001 0.000 0.290 67 Y C 1.652 177.599 175.900 0.078 0.000 1.129 67 Y CA 1.512 59.643 58.100 0.053 0.000 1.144 67 Y CB -0.085 38.397 38.460 0.037 0.000 0.995 67 Y HN -0.040 nan 8.280 nan 0.000 0.513 68 M N -0.423 119.097 119.600 -0.134 0.000 2.632 68 M HA -0.189 4.290 4.480 -0.001 0.000 0.256 68 M C 1.668 177.931 176.300 -0.061 0.000 1.080 68 M CA 1.408 56.634 55.300 -0.124 0.000 1.084 68 M CB -1.115 31.592 32.600 0.179 0.000 1.439 68 M HN 0.530 nan 8.290 nan 0.000 0.509 69 H N -0.721 118.264 119.070 -0.141 0.000 2.648 69 H HA 0.091 4.646 4.556 -0.001 0.000 0.265 69 H C 1.720 176.969 175.328 -0.131 0.000 0.961 69 H CA 0.874 56.852 56.048 -0.117 0.000 1.185 69 H CB 0.701 30.414 29.762 -0.081 0.000 1.449 69 H HN 0.349 nan 8.280 nan 0.000 0.523 70 S N -0.581 115.006 115.700 -0.188 0.000 2.555 70 S HA 0.159 4.628 4.470 -0.001 0.000 0.230 70 S C 1.020 175.497 174.600 -0.205 0.000 0.978 70 S CA 0.502 58.599 58.200 -0.171 0.000 0.934 70 S CB 0.258 63.403 63.200 -0.093 0.000 0.766 70 S HN 0.513 nan 8.310 nan 0.000 0.533 71 G N 0.729 109.375 108.800 -0.256 0.000 2.550 71 G HA2 0.545 4.505 3.960 -0.001 0.000 0.293 71 G HA3 0.545 4.505 3.960 -0.001 0.000 0.293 71 G C -3.561 171.202 174.900 -0.229 0.000 1.402 71 G CA -1.121 43.856 45.100 -0.205 0.000 0.784 71 G HN 0.093 nan 8.290 nan 0.000 0.482 72 P HA 0.490 nan 4.420 nan 0.000 0.277 72 P C -0.136 177.039 177.300 -0.207 0.000 1.240 72 P CA -0.321 62.551 63.100 -0.379 0.000 0.798 72 P CB 1.744 32.994 31.700 -0.750 0.000 0.979 73 V N -0.208 119.604 119.914 -0.171 0.000 2.864 73 V HA 0.563 4.682 4.120 -0.001 0.000 0.314 73 V C -0.469 175.681 176.094 0.093 0.000 1.073 73 V CA -1.056 61.246 62.300 0.002 0.000 0.956 73 V CB 1.999 33.847 31.823 0.041 0.000 1.023 73 V HN 0.214 nan 8.190 nan 0.000 0.435 74 V N 3.262 123.266 119.914 0.150 0.000 2.318 74 V HA 0.722 4.841 4.120 -0.001 0.000 0.271 74 V C 0.787 176.889 176.094 0.014 0.000 1.030 74 V CA 0.145 62.553 62.300 0.180 0.000 0.844 74 V CB 0.759 32.681 31.823 0.165 0.000 1.015 74 V HN 1.288 nan 8.190 nan 0.000 0.460 75 A N 7.438 130.285 122.820 0.046 0.000 2.328 75 A HA 0.883 5.202 4.320 -0.001 0.000 0.284 75 A C -0.254 177.438 177.584 0.180 0.000 1.160 75 A CA -0.311 51.719 52.037 -0.011 0.000 0.818 75 A CB 0.456 19.544 19.000 0.146 0.000 1.087 75 A HN 0.817 nan 8.150 nan 0.000 0.504 76 M N 1.990 121.533 119.600 -0.095 0.000 2.572 76 M HA 0.502 4.981 4.480 -0.001 0.000 0.299 76 M C -1.300 174.800 176.300 -0.333 0.000 1.205 76 M CA -0.725 54.465 55.300 -0.183 0.000 0.876 76 M CB 2.561 35.030 32.600 -0.219 0.000 1.728 76 M HN 0.295 nan 8.290 nan 0.000 0.458 77 V N 1.103 120.684 119.914 -0.556 0.000 2.483 77 V HA 0.479 4.598 4.120 -0.001 0.000 0.297 77 V C -1.594 174.174 176.094 -0.543 0.000 1.027 77 V CA -0.486 61.542 62.300 -0.452 0.000 0.855 77 V CB 1.497 32.997 31.823 -0.537 0.000 0.995 77 V HN 0.798 nan 8.190 nan 0.000 0.424 78 W N 2.154 123.307 121.300 -0.244 0.000 2.689 78 W HA 0.695 5.354 4.660 -0.001 0.000 0.340 78 W C 0.068 176.495 176.519 -0.152 0.000 1.060 78 W CA -0.414 56.820 57.345 -0.185 0.000 1.218 78 W CB 1.546 30.850 29.460 -0.260 0.000 1.410 78 W HN 0.499 nan 8.180 nan 0.000 0.528 79 E N 1.441 121.756 120.200 0.191 0.000 2.248 79 E HA 0.703 5.052 4.350 -0.001 0.000 0.267 79 E C -0.287 176.464 176.600 0.251 0.000 0.877 79 E CA -0.594 55.871 56.400 0.107 0.000 0.759 79 E CB 1.862 31.584 29.700 0.035 0.000 1.182 79 E HN 0.665 nan 8.360 nan 0.000 0.418 80 G N 2.567 111.484 108.800 0.196 0.000 2.321 80 G HA2 0.086 4.045 3.960 -0.001 0.000 0.298 80 G HA3 0.086 4.045 3.960 -0.001 0.000 0.298 80 G C -1.375 173.706 174.900 0.302 0.000 1.385 80 G CA -1.029 44.320 45.100 0.415 0.000 0.856 80 G HN 0.560 nan 8.290 nan 0.000 0.584 81 L N 1.716 123.155 121.223 0.359 0.000 2.660 81 L HA 0.029 4.368 4.340 -0.001 0.000 0.272 81 L C 0.835 177.873 176.870 0.280 0.000 1.194 81 L CA 0.578 55.568 54.840 0.249 0.000 0.945 81 L CB -0.219 42.034 42.059 0.323 0.000 1.212 81 L HN 0.807 nan 8.230 nan 0.000 0.490 82 N N 2.527 121.314 118.700 0.145 0.000 2.714 82 N HA -0.208 4.532 4.740 -0.001 0.000 0.250 82 N C 0.967 176.521 175.510 0.074 0.000 1.117 82 N CA 1.000 54.115 53.050 0.109 0.000 0.719 82 N CB -0.787 37.774 38.487 0.124 0.000 1.081 82 N HN 0.562 nan 8.380 nan 0.000 0.557 83 V N -0.322 119.574 119.914 -0.031 0.000 2.594 83 V HA -0.182 3.938 4.120 -0.001 0.000 0.253 83 V C 2.022 178.002 176.094 -0.191 0.000 1.069 83 V CA 2.067 64.150 62.300 -0.363 0.000 1.082 83 V CB 0.077 31.551 31.823 -0.581 0.000 0.680 83 V HN 0.282 nan 8.190 nan 0.000 0.469 84 V N -0.210 119.664 119.914 -0.067 0.000 2.323 84 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 84 V C 2.532 178.625 176.094 -0.002 0.000 1.041 84 V CA 2.236 64.522 62.300 -0.023 0.000 1.025 84 V CB -0.601 31.226 31.823 0.005 0.000 0.656 84 V HN 0.457 nan 8.190 nan 0.000 0.451 85 K N 0.028 120.437 120.400 0.014 0.000 2.076 85 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 85 K C 2.205 178.825 176.600 0.033 0.000 1.051 85 K CA 1.431 57.733 56.287 0.026 0.000 0.949 85 K CB -0.946 31.575 32.500 0.034 0.000 0.726 85 K HN 0.426 nan 8.250 nan 0.000 0.443 86 T N -0.038 114.551 114.554 0.057 0.000 2.746 86 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 86 T C 1.897 176.628 174.700 0.051 0.000 1.039 86 T CA 1.505 63.661 62.100 0.092 0.000 1.142 86 T CB -0.689 68.331 68.868 0.254 0.000 0.866 86 T HN 0.440 nan 8.240 nan 0.000 0.444 87 G N 1.405 110.218 108.800 0.021 0.000 2.469 87 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 87 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 87 G C 1.723 176.652 174.900 0.048 0.000 1.150 87 G CA 0.577 45.718 45.100 0.067 0.000 0.763 87 G HN 0.403 nan 8.290 nan 0.000 0.561 88 R N -0.500 120.013 120.500 0.022 0.000 2.092 88 R HA 0.018 4.357 4.340 -0.001 0.000 0.231 88 R C 2.724 179.027 176.300 0.005 0.000 1.119 88 R CA 0.963 57.070 56.100 0.012 0.000 0.970 88 R CB -0.353 29.953 30.300 0.009 0.000 0.864 88 R HN 0.309 nan 8.270 nan 0.000 0.440 89 V N 1.020 120.934 119.914 -0.000 0.000 2.407 89 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 89 V C 2.221 178.292 176.094 -0.038 0.000 1.055 89 V CA 1.755 64.047 62.300 -0.013 0.000 1.049 89 V CB -0.326 31.492 31.823 -0.008 0.000 0.662 89 V HN 0.346 nan 8.190 nan 0.000 0.455 90 M N -0.856 118.704 119.600 -0.068 0.000 2.200 90 M HA -0.079 4.401 4.480 -0.001 0.000 0.265 90 M C 2.069 178.321 176.300 -0.080 0.000 1.066 90 M CA 1.664 56.883 55.300 -0.136 0.000 1.127 90 M CB -0.311 32.093 32.600 -0.326 0.000 1.379 90 M HN 0.262 nan 8.290 nan 0.000 0.420 91 L N -0.283 120.931 121.223 -0.015 0.000 2.093 91 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 91 L C 1.239 178.121 176.870 0.020 0.000 1.085 91 L CA 0.776 55.637 54.840 0.035 0.000 0.755 91 L CB -1.376 40.716 42.059 0.054 0.000 0.904 91 L HN 0.533 nan 8.230 nan 0.000 0.435 92 G N 0.122 108.923 108.800 0.002 0.000 2.685 92 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.387 92 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.387 92 G C -0.589 174.317 174.900 0.011 0.000 1.324 92 G CA -0.775 44.325 45.100 -0.001 0.000 0.878 92 G HN 0.145 nan 8.290 nan 0.000 0.527 93 E N -0.353 119.852 120.200 0.008 0.000 2.442 93 E HA 0.404 4.754 4.350 -0.001 0.000 0.262 93 E C 1.829 178.443 176.600 0.024 0.000 1.004 93 E CA 0.856 57.265 56.400 0.014 0.000 0.928 93 E CB 0.518 30.222 29.700 0.007 0.000 0.937 93 E HN 0.541 nan 8.360 nan 0.000 0.446 94 T N 1.835 116.409 114.554 0.033 0.000 2.759 94 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 94 T C 0.671 175.390 174.700 0.031 0.000 1.042 94 T CA 1.351 63.478 62.100 0.046 0.000 1.140 94 T CB -0.229 68.675 68.868 0.059 0.000 0.864 94 T HN 0.350 nan 8.240 nan 0.000 0.455 95 N N 1.665 120.374 118.700 0.015 0.000 2.406 95 N HA 0.164 4.903 4.740 -0.001 0.000 0.251 95 N C -2.225 173.288 175.510 0.004 0.000 1.069 95 N CA -2.281 50.770 53.050 0.001 0.000 0.947 95 N CB 1.572 40.054 38.487 -0.008 0.000 1.111 95 N HN -0.095 nan 8.380 nan 0.000 0.497 96 P HA -0.128 nan 4.420 nan 0.000 0.220 96 P C 0.524 177.822 177.300 -0.003 0.000 1.144 96 P CA 1.034 64.138 63.100 0.008 0.000 0.800 96 P CB 0.185 31.895 31.700 0.015 0.000 0.772 97 A N -0.472 122.344 122.820 -0.007 0.000 2.066 97 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 97 A C 1.611 179.188 177.584 -0.011 0.000 1.157 97 A CA 1.490 53.521 52.037 -0.010 0.000 0.670 97 A CB -0.718 18.275 19.000 -0.012 0.000 0.804 97 A HN 0.097 nan 8.150 nan 0.000 0.453 98 D N -0.248 120.147 120.400 -0.008 0.000 2.369 98 D HA 0.124 4.763 4.640 -0.001 0.000 0.211 98 D C -0.025 176.269 176.300 -0.010 0.000 1.077 98 D CA 0.182 54.177 54.000 -0.008 0.000 0.842 98 D CB 0.239 41.037 40.800 -0.004 0.000 0.947 98 D HN 0.183 nan 8.370 nan 0.000 0.509 99 S N 1.588 117.281 115.700 -0.011 0.000 2.548 99 S HA 0.144 4.613 4.470 -0.001 0.000 0.277 99 S C 0.561 175.143 174.600 -0.030 0.000 1.315 99 S CA -0.341 57.849 58.200 -0.016 0.000 1.050 99 S CB 1.410 64.603 63.200 -0.012 0.000 0.918 99 S HN -0.051 nan 8.310 nan 0.000 0.497 100 K N 2.818 123.196 120.400 -0.035 0.000 2.118 100 K HA 0.378 4.697 4.320 -0.001 0.000 0.267 100 K C -2.654 173.908 176.600 -0.064 0.000 0.991 100 K CA -2.580 53.681 56.287 -0.044 0.000 0.916 100 K CB 0.259 32.736 32.500 -0.039 0.000 1.041 100 K HN 0.269 nan 8.250 nan 0.000 0.455 101 P HA -0.028 nan 4.420 nan 0.000 0.264 101 P C 0.680 177.921 177.300 -0.099 0.000 1.183 101 P CA 0.937 63.979 63.100 -0.097 0.000 0.763 101 P CB 0.424 32.075 31.700 -0.083 0.000 0.807 102 G N 1.157 109.879 108.800 -0.130 0.000 2.259 102 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 102 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 102 G C 0.357 175.187 174.900 -0.117 0.000 1.001 102 G CA 0.217 45.247 45.100 -0.117 0.000 0.627 102 G HN 0.815 nan 8.290 nan 0.000 0.501 103 T N -0.857 113.631 114.554 -0.110 0.000 2.881 103 T HA 0.734 5.083 4.350 -0.001 0.000 0.278 103 T C 1.693 176.346 174.700 -0.078 0.000 0.982 103 T CA -0.115 61.936 62.100 -0.082 0.000 0.989 103 T CB 1.742 70.578 68.868 -0.054 0.000 1.058 103 T HN 0.190 nan 8.240 nan 0.000 0.529 104 I N 0.422 120.997 120.570 0.009 0.000 2.142 104 I HA -0.124 4.045 4.170 -0.001 0.000 0.240 104 I C 3.060 179.262 176.117 0.142 0.000 1.078 104 I CA 1.272 62.662 61.300 0.151 0.000 1.343 104 I CB -0.258 37.862 38.000 0.199 0.000 1.046 104 I HN 0.658 nan 8.210 nan 0.000 0.405 105 R N 0.445 120.994 120.500 0.082 0.000 2.148 105 R HA -0.035 4.304 4.340 -0.001 0.000 0.223 105 R C 2.340 178.645 176.300 0.008 0.000 1.088 105 R CA 1.104 57.248 56.100 0.073 0.000 0.985 105 R CB -0.490 29.846 30.300 0.060 0.000 0.880 105 R HN 0.440 nan 8.270 nan 0.000 0.451 106 G N 1.221 109.995 108.800 -0.043 0.000 2.402 106 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 106 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 106 G C 0.893 175.700 174.900 -0.155 0.000 1.162 106 G CA 0.691 45.742 45.100 -0.082 0.000 0.777 106 G HN 0.179 nan 8.290 nan 0.000 0.539 107 D N -0.050 120.170 120.400 -0.300 0.000 2.149 107 D HA 0.012 4.652 4.640 -0.001 0.000 0.201 107 D C 1.558 177.538 176.300 -0.533 0.000 0.972 107 D CA 0.692 54.348 54.000 -0.574 0.000 0.835 107 D CB -0.075 40.069 40.800 -1.092 0.000 0.966 107 D HN 0.361 nan 8.370 nan 0.000 0.476 108 F N -0.293 119.661 119.950 0.007 0.000 2.728 108 F HA 0.192 4.718 4.527 -0.001 0.000 0.314 108 F C 0.912 176.722 175.800 0.017 0.000 1.094 108 F CA -0.676 57.332 58.000 0.014 0.000 1.217 108 F CB 0.237 39.250 39.000 0.021 0.000 1.056 108 F HN -0.005 nan 8.300 nan 0.000 0.577 109 C N -2.019 117.368 119.300 0.144 0.000 3.332 109 C HA 0.687 5.146 4.460 -0.001 0.000 0.329 109 C C 0.793 175.811 174.990 0.048 0.000 1.434 109 C CA -0.906 58.170 59.018 0.098 0.000 1.314 109 C CB 1.050 28.854 27.740 0.106 0.000 1.664 109 C HN 0.229 nan 8.230 nan 0.000 0.457 110 I N -0.148 120.442 120.570 0.033 0.000 3.873 110 I HA 0.228 4.397 4.170 -0.001 0.000 0.284 110 I C 0.616 176.733 176.117 0.001 0.000 1.186 110 I CA 0.341 61.648 61.300 0.013 0.000 1.362 110 I CB 0.146 38.152 38.000 0.010 0.000 1.432 110 I HN 0.784 nan 8.210 nan 0.000 0.454 111 Q N 1.021 120.818 119.800 -0.005 0.000 2.342 111 Q HA 0.255 4.594 4.340 -0.001 0.000 0.267 111 Q C 0.376 176.357 176.000 -0.032 0.000 1.038 111 Q CA -0.195 55.593 55.803 -0.025 0.000 0.832 111 Q CB 3.283 31.998 28.738 -0.038 0.000 1.323 111 Q HN 0.061 nan 8.270 nan 0.000 0.448 112 V N 3.797 123.685 119.914 -0.044 0.000 2.594 112 V HA -0.093 4.026 4.120 -0.001 0.000 0.253 112 V C 1.350 177.402 176.094 -0.070 0.000 1.069 112 V CA 2.696 64.968 62.300 -0.047 0.000 1.082 112 V CB -0.298 31.486 31.823 -0.065 0.000 0.680 112 V HN 0.948 nan 8.190 nan 0.000 0.469 113 G N -0.248 108.487 108.800 -0.108 0.000 2.511 113 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.217 113 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.217 113 G C 1.029 175.802 174.900 -0.212 0.000 1.133 113 G CA -0.108 44.892 45.100 -0.166 0.000 0.792 113 G HN 0.433 nan 8.290 nan 0.000 0.539 114 R N 1.211 121.635 120.500 -0.127 0.000 2.868 114 R HA 0.148 4.487 4.340 -0.001 0.000 0.289 114 R C -0.212 176.106 176.300 0.029 0.000 1.443 114 R CA -0.335 55.721 56.100 -0.073 0.000 1.651 114 R CB 0.199 30.455 30.300 -0.073 0.000 1.242 114 R HN 0.409 nan 8.270 nan 0.000 0.621 115 N N 1.063 119.803 118.700 0.068 0.000 2.328 115 N HA 0.036 4.775 4.740 -0.001 0.000 0.247 115 N C 0.820 176.405 175.510 0.125 0.000 1.165 115 N CA -0.498 52.603 53.050 0.085 0.000 0.873 115 N CB 0.207 38.736 38.487 0.070 0.000 1.125 115 N HN 0.336 nan 8.380 nan 0.000 0.513 116 I N -1.062 119.595 120.570 0.145 0.000 4.054 116 I HA -0.296 3.873 4.170 -0.001 0.000 0.121 116 I C -0.096 176.102 176.117 0.135 0.000 0.419 116 I CA 1.382 62.766 61.300 0.139 0.000 1.233 116 I CB -0.630 37.448 38.000 0.131 0.000 1.090 116 I HN 0.492 nan 8.210 nan 0.000 0.191 117 I N -1.959 118.698 120.570 0.145 0.000 2.984 117 I HA 0.403 4.572 4.170 -0.001 0.000 0.303 117 I C -0.997 175.224 176.117 0.172 0.000 1.381 117 I CA -0.776 60.601 61.300 0.127 0.000 0.988 117 I CB 1.881 39.943 38.000 0.102 0.000 1.307 117 I HN 0.179 nan 8.210 nan 0.000 0.460 118 H N 3.841 122.941 119.070 0.050 0.000 2.637 118 H HA 0.814 5.369 4.556 -0.001 0.000 0.363 118 H C -1.028 174.314 175.328 0.022 0.000 1.131 118 H CA -0.247 55.858 56.048 0.094 0.000 1.183 118 H CB 2.157 32.018 29.762 0.166 0.000 1.637 118 H HN 0.715 nan 8.280 nan 0.000 0.531 119 G N 2.044 110.389 108.800 -0.759 0.000 2.591 119 G HA2 0.395 4.355 3.960 -0.001 0.000 0.306 119 G HA3 0.395 4.355 3.960 -0.001 0.000 0.306 119 G C -1.008 173.548 174.900 -0.572 0.000 1.334 119 G CA -0.866 43.899 45.100 -0.558 0.000 0.981 119 G HN 0.687 nan 8.290 nan 0.000 0.491 120 S N 0.669 116.281 115.700 -0.147 0.000 2.558 120 S HA 0.030 4.499 4.470 -0.001 0.000 0.293 120 S C 1.273 175.890 174.600 0.028 0.000 1.292 120 S CA 0.353 58.602 58.200 0.082 0.000 1.063 120 S CB 0.886 64.181 63.200 0.159 0.000 0.831 120 S HN 0.803 nan 8.310 nan 0.000 0.499 121 D N 0.577 121.022 120.400 0.074 0.000 2.346 121 D HA -0.012 4.627 4.640 -0.001 0.000 0.206 121 D C 0.483 176.815 176.300 0.053 0.000 1.001 121 D CA 0.172 54.207 54.000 0.059 0.000 0.871 121 D CB 0.182 41.033 40.800 0.085 0.000 0.943 121 D HN 0.462 nan 8.370 nan 0.000 0.518 122 S N -1.097 114.639 115.700 0.059 0.000 2.579 122 S HA 0.327 4.796 4.470 -0.001 0.000 0.272 122 S C 0.819 175.448 174.600 0.048 0.000 1.141 122 S CA -0.601 57.627 58.200 0.048 0.000 0.843 122 S CB 1.764 64.992 63.200 0.046 0.000 1.122 122 S HN -0.175 nan 8.310 nan 0.000 0.468 123 V N 1.440 121.376 119.914 0.037 0.000 2.469 123 V HA -0.197 3.922 4.120 -0.001 0.000 0.251 123 V C 2.706 178.822 176.094 0.037 0.000 1.064 123 V CA 2.637 64.957 62.300 0.033 0.000 1.066 123 V CB -1.490 30.348 31.823 0.024 0.000 0.667 123 V HN 1.029 nan 8.190 nan 0.000 0.461 124 E N 1.749 121.971 120.200 0.036 0.000 2.076 124 E HA -0.153 4.197 4.350 -0.001 0.000 0.190 124 E C 2.096 178.720 176.600 0.039 0.000 0.979 124 E CA 1.465 57.885 56.400 0.032 0.000 0.807 124 E CB -0.683 29.033 29.700 0.027 0.000 0.761 124 E HN 0.616 nan 8.360 nan 0.000 0.454 125 S N 0.586 116.315 115.700 0.050 0.000 2.428 125 S HA 0.064 4.534 4.470 -0.001 0.000 0.230 125 S C 2.206 176.857 174.600 0.084 0.000 1.014 125 S CA 0.523 58.758 58.200 0.059 0.000 0.957 125 S CB -0.298 62.945 63.200 0.073 0.000 0.784 125 S HN 0.455 nan 8.310 nan 0.000 0.499 126 A N 2.388 125.263 122.820 0.092 0.000 1.877 126 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 126 A C 2.293 179.931 177.584 0.089 0.000 1.186 126 A CA 1.486 53.594 52.037 0.117 0.000 0.620 126 A CB -0.590 18.463 19.000 0.090 0.000 0.822 126 A HN 0.435 nan 8.150 nan 0.000 0.443 127 E N -0.102 120.133 120.200 0.058 0.000 2.106 127 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 127 E C 1.918 178.540 176.600 0.036 0.000 0.984 127 E CA 1.325 57.750 56.400 0.043 0.000 0.806 127 E CB -0.292 29.427 29.700 0.031 0.000 0.750 127 E HN 0.579 nan 8.360 nan 0.000 0.458 128 K N 1.167 121.585 120.400 0.031 0.000 2.009 128 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 128 K C 2.015 178.624 176.600 0.015 0.000 1.049 128 K CA 1.622 57.919 56.287 0.017 0.000 0.929 128 K CB -0.022 32.483 32.500 0.009 0.000 0.714 128 K HN 0.090 nan 8.250 nan 0.000 0.440 129 E N -0.219 119.986 120.200 0.008 0.000 2.106 129 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 129 E C 2.041 178.556 176.600 -0.141 0.000 0.984 129 E CA 1.131 57.485 56.400 -0.078 0.000 0.806 129 E CB -0.065 29.538 29.700 -0.162 0.000 0.750 129 E HN 0.283 nan 8.360 nan 0.000 0.458 130 I N 0.848 121.418 120.570 -0.001 0.000 2.226 130 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 130 I C 2.491 178.706 176.117 0.164 0.000 1.100 130 I CA 1.268 62.648 61.300 0.132 0.000 1.374 130 I CB -0.431 37.627 38.000 0.098 0.000 1.057 130 I HN 0.172 nan 8.210 nan 0.000 0.413 131 G N 0.656 109.506 108.800 0.083 0.000 2.421 131 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 131 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 131 G C 1.629 176.538 174.900 0.015 0.000 1.143 131 G CA 0.266 45.400 45.100 0.057 0.000 0.784 131 G HN 0.251 nan 8.290 nan 0.000 0.541 132 L N -1.233 119.991 121.223 0.002 0.000 2.156 132 L HA 0.198 4.538 4.340 -0.001 0.000 0.208 132 L C 2.107 178.870 176.870 -0.178 0.000 1.095 132 L CA 1.355 56.135 54.840 -0.100 0.000 0.770 132 L CB -0.271 41.725 42.059 -0.105 0.000 0.914 132 L HN 0.360 nan 8.230 nan 0.000 0.439 133 W N -2.135 119.025 121.300 -0.234 0.000 2.907 133 W HA 0.254 4.913 4.660 -0.001 0.000 0.271 133 W C 0.166 176.442 176.519 -0.405 0.000 1.253 133 W CA -0.320 56.846 57.345 -0.299 0.000 1.501 133 W CB 0.179 29.457 29.460 -0.303 0.000 1.047 133 W HN -0.177 nan 8.180 nan 0.000 0.610 134 F N -0.495 119.485 119.950 0.051 0.000 2.520 134 F HA 0.341 4.867 4.527 -0.001 0.000 0.322 134 F C 0.188 175.936 175.800 -0.087 0.000 1.103 134 F CA -1.399 56.606 58.000 0.008 0.000 0.926 134 F CB 0.908 39.959 39.000 0.085 0.000 1.154 134 F HN -0.329 nan 8.300 nan 0.000 0.453 135 H N 3.957 123.141 119.070 0.189 0.000 2.707 135 H HA 0.123 4.679 4.556 -0.001 0.000 0.359 135 H C -1.502 173.919 175.328 0.155 0.000 1.113 135 H CA -1.076 55.049 56.048 0.128 0.000 1.422 135 H CB 0.632 30.440 29.762 0.076 0.000 1.443 135 H HN 0.320 nan 8.280 nan 0.000 0.591 136 P HA -0.170 nan 4.420 nan 0.000 0.222 136 P C 0.693 178.069 177.300 0.126 0.000 1.147 136 P CA 1.115 64.303 63.100 0.146 0.000 0.790 136 P CB 0.409 32.170 31.700 0.102 0.000 0.780 137 E N 0.358 120.640 120.200 0.137 0.000 2.502 137 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 137 E C 1.123 177.797 176.600 0.123 0.000 1.062 137 E CA 0.455 56.915 56.400 0.099 0.000 0.867 137 E CB -0.451 29.287 29.700 0.062 0.000 0.888 137 E HN 0.376 nan 8.360 nan 0.000 0.510 138 E N 0.704 121.021 120.200 0.194 0.000 2.478 138 E HA 0.165 4.515 4.350 -0.001 0.000 0.194 138 E C 0.181 176.886 176.600 0.175 0.000 1.045 138 E CA -0.048 56.494 56.400 0.236 0.000 0.868 138 E CB 0.315 30.258 29.700 0.405 0.000 0.885 138 E HN 0.222 nan 8.360 nan 0.000 0.505 139 L N 2.113 123.396 121.223 0.100 0.000 2.257 139 L HA 0.276 4.616 4.340 -0.001 0.000 0.290 139 L C -0.380 176.503 176.870 0.023 0.000 1.044 139 L CA -0.701 54.136 54.840 -0.005 0.000 0.810 139 L CB 1.318 43.352 42.059 -0.043 0.000 1.193 139 L HN -0.186 nan 8.230 nan 0.000 0.425 140 V N 2.329 122.262 119.914 0.032 0.000 2.439 140 V HA 0.236 4.355 4.120 -0.001 0.000 0.282 140 V C -0.436 175.747 176.094 0.149 0.000 1.039 140 V CA -0.524 61.835 62.300 0.099 0.000 0.913 140 V CB 1.780 33.673 31.823 0.116 0.000 0.983 140 V HN 0.654 nan 8.190 nan 0.000 0.460 141 D N 3.861 124.345 120.400 0.139 0.000 2.256 141 D HA 0.675 5.314 4.640 -0.001 0.000 0.240 141 D C -0.865 175.566 176.300 0.218 0.000 1.062 141 D CA 0.046 54.103 54.000 0.095 0.000 0.832 141 D CB 1.285 42.105 40.800 0.032 0.000 1.135 141 D HN 0.613 nan 8.370 nan 0.000 0.484 142 Y N -1.699 118.606 120.300 0.009 0.000 2.689 142 Y HA 0.633 5.182 4.550 -0.001 0.000 0.333 142 Y C -1.163 174.757 175.900 0.035 0.000 1.208 142 Y CA -1.288 56.824 58.100 0.019 0.000 1.055 142 Y CB 0.726 39.196 38.460 0.017 0.000 1.304 142 Y HN 0.067 nan 8.280 nan 0.000 0.455 143 T N 1.784 116.429 114.554 0.152 0.000 2.771 143 T HA 0.408 4.757 4.350 -0.001 0.000 0.281 143 T C -0.284 174.515 174.700 0.165 0.000 0.982 143 T CA -0.638 61.504 62.100 0.070 0.000 0.978 143 T CB 1.157 70.069 68.868 0.073 0.000 0.930 143 T HN 0.787 nan 8.240 nan 0.000 0.447 144 S N 1.197 116.965 115.700 0.112 0.000 2.562 144 S HA 0.009 4.478 4.470 -0.001 0.000 0.281 144 S C 1.974 176.668 174.600 0.157 0.000 1.333 144 S CA -0.679 57.628 58.200 0.179 0.000 1.052 144 S CB -0.192 63.101 63.200 0.155 0.000 0.884 144 S HN 0.970 nan 8.310 nan 0.000 0.506 145 C N 3.437 122.834 119.300 0.162 0.000 2.422 145 C HA 0.256 4.716 4.460 -0.001 0.000 0.286 145 C C 2.015 177.119 174.990 0.189 0.000 1.412 145 C CA 0.332 59.440 59.018 0.150 0.000 1.786 145 C CB -2.029 25.790 27.740 0.131 0.000 1.835 145 C HN 0.856 nan 8.230 nan 0.000 0.533 146 A N 0.066 122.999 122.820 0.189 0.000 2.387 146 A HA 0.191 4.510 4.320 -0.001 0.000 0.234 146 A C 2.142 179.842 177.584 0.195 0.000 1.253 146 A CA 0.652 52.837 52.037 0.247 0.000 0.894 146 A CB -0.519 18.583 19.000 0.170 0.000 0.963 146 A HN 0.693 nan 8.150 nan 0.000 0.508 147 Q N 1.015 120.896 119.800 0.135 0.000 2.112 147 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 147 Q C 1.123 177.156 176.000 0.054 0.000 0.987 147 Q CA 2.263 58.140 55.803 0.124 0.000 0.858 147 Q CB -0.224 28.592 28.738 0.129 0.000 0.905 147 Q HN 0.542 nan 8.270 nan 0.000 0.420 148 N N -0.881 117.765 118.700 -0.090 0.000 2.550 148 N HA -0.081 4.658 4.740 -0.001 0.000 0.186 148 N C 0.179 175.401 175.510 -0.479 0.000 1.110 148 N CA 0.842 53.709 53.050 -0.305 0.000 0.912 148 N CB -0.059 38.142 38.487 -0.477 0.000 0.968 148 N HN 0.477 nan 8.380 nan 0.000 0.448 149 W N -0.233 121.059 121.300 -0.013 0.000 3.177 149 W HA 0.406 5.066 4.660 -0.000 0.000 0.309 149 W C 1.545 177.996 176.519 -0.115 0.000 1.224 149 W CA -0.499 56.818 57.345 -0.047 0.000 1.718 149 W CB 0.190 29.627 29.460 -0.038 0.000 1.078 149 W HN -0.070 nan 8.180 nan 0.000 0.618 150 I N -1.758 118.787 120.570 -0.041 0.000 3.081 150 I HA 0.032 4.202 4.170 -0.001 0.000 0.274 150 I C -0.302 175.467 176.117 -0.581 0.000 1.178 150 I CA 0.565 61.653 61.300 -0.353 0.000 1.460 150 I CB 0.154 37.839 38.000 -0.525 0.000 1.137 150 I HN -0.268 nan 8.210 nan 0.000 0.443 151 Y N 0.819 121.114 120.300 -0.008 0.000 2.512 151 Y HA 0.388 4.937 4.550 -0.001 0.000 0.348 151 Y C 0.206 176.070 175.900 -0.060 0.000 0.990 151 Y CA -1.523 56.563 58.100 -0.023 0.000 1.033 151 Y CB 0.909 39.359 38.460 -0.016 0.000 1.259 151 Y HN -0.066 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.271 120.200 0.119 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.415 56.400 0.025 0.000 0.976 152 E CB 0.000 29.713 29.700 0.022 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440