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 1v7p_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPLGWSSFDQ HcYKVFEPVK NWTEAEEIcM QQHKGSRLAS IHSSEEEAFV DATA SEQUENCE SKLASKALKF TSMWIGLNNP WKDCKWEWSD NARFDYKAWK RRPYcTVMVV DATA SEQUENCE KPDRIFWFTR GcEKSVSFVc KFLTDPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.157 174.090 0.112 0.000 1.270 1 c CA 0.000 56.367 56.329 0.064 0.000 1.963 1 c CB 0.000 42.563 42.510 0.088 0.000 2.134 2 P HA 0.194 nan 4.420 nan 0.000 0.271 2 P C -0.500 176.964 177.300 0.273 0.000 1.233 2 P CA -0.328 62.861 63.100 0.147 0.000 0.789 2 P CB 0.413 32.167 31.700 0.091 0.000 0.951 3 L N 0.867 122.227 121.223 0.229 0.000 2.559 3 L HA 0.092 4.433 4.340 0.000 0.000 0.282 3 L C 1.481 178.520 176.870 0.282 0.000 1.232 3 L CA 2.371 57.335 54.840 0.206 0.000 0.885 3 L CB -0.452 41.686 42.059 0.133 0.000 1.131 3 L HN 0.966 nan 8.230 nan 0.000 0.498 4 G N 3.633 112.536 108.800 0.171 0.000 2.217 4 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 4 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 4 G C -0.356 174.528 174.900 -0.027 0.000 0.990 4 G CA 0.176 45.294 45.100 0.031 0.000 0.627 4 G HN 0.588 nan 8.290 nan 0.000 0.522 5 W N 1.221 122.544 121.300 0.039 0.000 2.570 5 W HA 0.763 5.423 4.660 0.000 0.000 0.337 5 W C 0.280 176.852 176.519 0.089 0.000 1.067 5 W CA -0.458 56.926 57.345 0.064 0.000 1.229 5 W CB 1.774 31.282 29.460 0.079 0.000 1.355 5 W HN 0.129 nan 8.180 nan 0.000 0.555 6 S N 1.044 116.973 115.700 0.381 0.000 2.503 6 S HA 0.492 4.962 4.470 0.000 0.000 0.301 6 S C -0.546 174.348 174.600 0.489 0.000 1.087 6 S CA -0.780 57.650 58.200 0.383 0.000 1.042 6 S CB 1.770 65.177 63.200 0.346 0.000 1.043 6 S HN 0.344 nan 8.310 nan 0.000 0.489 7 S N 1.814 117.716 115.700 0.337 0.000 2.554 7 S HA 0.762 5.232 4.470 0.000 0.000 0.278 7 S C -1.206 173.409 174.600 0.025 0.000 1.242 7 S CA -0.436 57.887 58.200 0.204 0.000 1.051 7 S CB 0.115 63.373 63.200 0.095 0.000 0.986 7 S HN 0.545 nan 8.310 nan 0.000 0.502 8 F N 3.147 122.973 119.950 -0.207 0.000 2.623 8 F HA 0.288 4.815 4.527 0.001 0.000 0.323 8 F C -0.775 174.974 175.800 -0.085 0.000 1.158 8 F CA -0.653 57.050 58.000 -0.496 0.000 1.030 8 F CB 1.066 39.196 39.000 -1.450 0.000 1.280 8 F HN 0.662 nan 8.300 nan 0.000 0.474 9 D N 4.824 124.685 120.400 -0.898 0.000 2.704 9 D HA -0.226 4.414 4.640 0.000 0.000 0.232 9 D C 0.392 176.662 176.300 -0.050 0.000 1.183 9 D CA 1.811 55.483 54.000 -0.547 0.000 0.647 9 D CB -0.507 39.848 40.800 -0.743 0.000 1.013 9 D HN 0.748 nan 8.370 nan 0.000 0.415 10 Q N -2.940 116.818 119.800 -0.070 0.000 2.362 10 Q HA -0.254 4.086 4.340 0.000 0.000 0.220 10 Q C -0.476 175.416 176.000 -0.181 0.000 0.713 10 Q CA 1.747 57.500 55.803 -0.084 0.000 1.345 10 Q CB -1.526 27.147 28.738 -0.107 0.000 1.570 10 Q HN 0.796 nan 8.270 nan 0.000 0.701 11 H N -2.065 116.978 119.070 -0.046 0.000 2.731 11 H HA 0.720 5.276 4.556 -0.000 0.000 0.368 11 H C -0.636 174.599 175.328 -0.156 0.000 1.168 11 H CA -0.657 55.307 56.048 -0.139 0.000 1.181 11 H CB 1.444 31.125 29.762 -0.136 0.000 1.743 11 H HN 0.162 nan 8.280 nan 0.000 0.547 12 c N 2.293 120.615 118.600 -0.463 0.000 2.382 12 c HA 0.548 5.119 4.570 0.000 0.000 0.327 12 c C -0.966 173.055 174.090 -0.115 0.000 1.250 12 c CA -0.725 55.383 56.329 -0.368 0.000 1.707 12 c CB -0.808 40.998 42.510 -1.174 0.000 2.272 12 c HN 0.607 nan 8.230 nan 0.000 0.506 13 Y N 1.035 121.551 120.300 0.359 0.000 2.499 13 Y HA 0.690 5.240 4.550 0.000 0.000 0.347 13 Y C 0.023 175.999 175.900 0.125 0.000 0.987 13 Y CA -0.905 57.411 58.100 0.360 0.000 1.044 13 Y CB 1.433 40.095 38.460 0.336 0.000 1.245 13 Y HN 0.574 nan 8.280 nan 0.000 0.461 14 K N 1.473 121.825 120.400 -0.079 0.000 2.550 14 K HA 0.648 4.968 4.320 0.000 0.000 0.252 14 K C -2.229 174.168 176.600 -0.338 0.000 0.943 14 K CA -0.555 55.392 56.287 -0.565 0.000 0.806 14 K CB 1.832 33.328 32.500 -1.674 0.000 1.289 14 K HN 0.526 nan 8.250 nan 0.000 0.435 15 V N 4.854 124.549 119.914 -0.365 0.000 2.465 15 V HA 0.429 4.550 4.120 0.000 0.000 0.279 15 V C -0.639 175.166 176.094 -0.481 0.000 1.045 15 V CA -0.419 61.716 62.300 -0.275 0.000 0.938 15 V CB 0.581 32.266 31.823 -0.230 0.000 0.986 15 V HN 0.542 nan 8.190 nan 0.000 0.467 16 F N 2.628 122.185 119.950 -0.656 0.000 2.415 16 F HA 0.374 4.901 4.527 0.000 0.000 0.348 16 F C 1.212 176.667 175.800 -0.575 0.000 1.119 16 F CA -0.548 57.013 58.000 -0.732 0.000 1.069 16 F CB 1.609 39.851 39.000 -1.264 0.000 1.124 16 F HN 0.624 nan 8.300 nan 0.000 0.472 17 E N 3.392 123.467 120.200 -0.209 0.000 2.051 17 E HA 0.068 4.418 4.350 0.000 0.000 0.189 17 E C -1.554 175.043 176.600 -0.006 0.000 0.979 17 E CA 0.014 56.352 56.400 -0.103 0.000 0.803 17 E CB -0.531 29.117 29.700 -0.085 0.000 0.761 17 E HN 0.316 nan 8.360 nan 0.000 0.451 18 P HA -0.078 nan 4.420 nan 0.000 0.260 18 P C -0.845 176.572 177.300 0.195 0.000 1.185 18 P CA 0.180 63.347 63.100 0.112 0.000 0.763 18 P CB 0.751 32.532 31.700 0.135 0.000 0.776 19 V N 2.078 122.083 119.914 0.152 0.000 2.740 19 V HA 0.375 4.495 4.120 0.000 0.000 0.303 19 V C 0.129 176.350 176.094 0.212 0.000 1.054 19 V CA 0.126 62.533 62.300 0.178 0.000 1.106 19 V CB 0.366 32.235 31.823 0.076 0.000 0.957 19 V HN 0.328 nan 8.190 nan 0.000 0.486 20 K N 2.765 123.328 120.400 0.272 0.000 2.536 20 K HA 0.389 4.709 4.320 0.000 0.000 0.269 20 K C -0.782 175.991 176.600 0.289 0.000 0.965 20 K CA -0.654 55.744 56.287 0.186 0.000 0.860 20 K CB 2.021 34.560 32.500 0.065 0.000 1.423 20 K HN 1.004 nan 8.250 nan 0.000 0.438 21 N N -0.893 117.909 118.700 0.170 0.000 2.354 21 N HA 0.021 4.761 4.740 0.000 0.000 0.246 21 N C 0.938 176.396 175.510 -0.086 0.000 1.285 21 N CA -0.323 52.855 53.050 0.213 0.000 0.925 21 N CB 0.389 38.927 38.487 0.085 0.000 1.174 21 N HN 0.720 nan 8.380 nan 0.000 0.478 22 W N 0.038 120.917 121.300 -0.702 0.000 2.335 22 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 22 W C 2.261 178.393 176.519 -0.645 0.000 1.213 22 W CA 3.006 59.638 57.345 -1.188 0.000 1.274 22 W CB -0.727 27.883 29.460 -1.417 0.000 1.148 22 W HN 0.760 nan 8.180 nan 0.000 0.498 23 T N -1.100 113.410 114.554 -0.073 0.000 2.746 23 T HA -0.306 4.044 4.350 0.000 0.000 0.267 23 T C 1.482 176.020 174.700 -0.271 0.000 1.039 23 T CA 1.720 63.772 62.100 -0.081 0.000 1.142 23 T CB -0.924 67.942 68.868 -0.002 0.000 0.866 23 T HN 0.583 nan 8.240 nan 0.000 0.444 24 E N 2.056 122.099 120.200 -0.261 0.000 2.152 24 E HA 0.077 4.428 4.350 0.000 0.000 0.192 24 E C 2.476 178.798 176.600 -0.464 0.000 0.983 24 E CA 0.789 57.028 56.400 -0.268 0.000 0.818 24 E CB -0.569 29.034 29.700 -0.161 0.000 0.758 24 E HN 0.607 nan 8.360 nan 0.000 0.467 25 A N 1.632 124.024 122.820 -0.715 0.000 1.902 25 A HA -0.258 4.063 4.320 0.000 0.000 0.217 25 A C 2.176 179.147 177.584 -1.023 0.000 1.181 25 A CA 1.783 53.034 52.037 -1.309 0.000 0.623 25 A CB -0.581 17.519 19.000 -1.501 0.000 0.818 25 A HN 0.329 nan 8.150 nan 0.000 0.443 26 E N 0.183 119.826 120.200 -0.928 0.000 2.058 26 E HA -0.200 4.150 4.350 0.000 0.000 0.194 26 E C 1.933 178.279 176.600 -0.424 0.000 0.997 26 E CA 1.700 57.655 56.400 -0.742 0.000 0.801 26 E CB -0.198 28.981 29.700 -0.869 0.000 0.746 26 E HN 0.536 nan 8.360 nan 0.000 0.450 27 E N 0.226 120.215 120.200 -0.351 0.000 2.085 27 E HA -0.175 4.176 4.350 0.000 0.000 0.194 27 E C 2.348 178.833 176.600 -0.190 0.000 0.994 27 E CA 1.178 57.450 56.400 -0.215 0.000 0.801 27 E CB -0.314 29.285 29.700 -0.168 0.000 0.743 27 E HN 0.451 nan 8.360 nan 0.000 0.453 28 I N 0.483 120.901 120.570 -0.254 0.000 2.226 28 I HA -0.321 3.849 4.170 0.000 0.000 0.245 28 I C 2.572 178.587 176.117 -0.169 0.000 1.100 28 I CA 0.779 61.964 61.300 -0.191 0.000 1.374 28 I CB -0.299 37.577 38.000 -0.207 0.000 1.057 28 I HN 0.131 nan 8.210 nan 0.000 0.413 29 c N 0.407 118.881 118.600 -0.211 0.000 2.432 29 c HA -0.197 4.373 4.570 0.000 0.000 0.277 29 c C 2.904 177.008 174.090 0.023 0.000 1.249 29 c CA 0.960 57.250 56.329 -0.065 0.000 1.725 29 c CB -0.799 41.675 42.510 -0.060 0.000 2.028 29 c HN 0.478 nan 8.230 nan 0.000 0.477 30 M N 0.036 119.607 119.600 -0.048 0.000 2.279 30 M HA -0.199 4.281 4.480 0.000 0.000 0.264 30 M C 2.113 178.405 176.300 -0.013 0.000 1.062 30 M CA 1.575 56.859 55.300 -0.026 0.000 1.099 30 M CB -0.513 32.052 32.600 -0.059 0.000 1.394 30 M HN 0.518 nan 8.290 nan 0.000 0.426 31 Q N -0.441 119.353 119.800 -0.011 0.000 2.432 31 Q HA -0.064 4.277 4.340 0.000 0.000 0.205 31 Q C 1.917 177.950 176.000 0.055 0.000 0.945 31 Q CA 0.485 56.291 55.803 0.005 0.000 0.924 31 Q CB 0.158 28.896 28.738 0.000 0.000 1.016 31 Q HN 0.487 nan 8.270 nan 0.000 0.503 32 Q N -0.466 119.411 119.800 0.128 0.000 2.187 32 Q HA 0.012 4.352 4.340 0.000 0.000 0.199 32 Q C 0.636 176.727 176.000 0.152 0.000 0.957 32 Q CA 1.138 57.099 55.803 0.264 0.000 0.857 32 Q CB 0.382 29.472 28.738 0.587 0.000 0.929 32 Q HN 0.321 nan 8.270 nan 0.000 0.453 33 H N -1.132 117.847 119.070 -0.151 0.000 3.005 33 H HA 0.182 4.738 4.556 0.000 0.000 0.311 33 H C -1.243 173.834 175.328 -0.419 0.000 1.366 33 H CA -0.621 55.160 56.048 -0.444 0.000 1.210 33 H CB 1.128 30.267 29.762 -1.038 0.000 1.894 33 H HN -0.093 nan 8.280 nan 0.000 0.520 34 K N 0.682 120.841 120.400 -0.402 0.000 2.484 34 K HA 0.212 4.532 4.320 0.000 0.000 0.280 34 K C 0.848 177.431 176.600 -0.027 0.000 1.013 34 K CA 1.419 57.597 56.287 -0.180 0.000 1.029 34 K CB -0.191 32.158 32.500 -0.251 0.000 0.902 34 K HN 0.854 nan 8.250 nan 0.000 0.481 35 G N 2.177 110.972 108.800 -0.008 0.000 2.162 35 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 35 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 35 G C 0.034 175.005 174.900 0.118 0.000 0.976 35 G CA 0.519 45.653 45.100 0.056 0.000 0.655 35 G HN 0.686 nan 8.290 nan 0.000 0.533 36 S N -0.261 115.494 115.700 0.092 0.000 2.537 36 S HA 0.818 5.288 4.470 0.000 0.000 0.275 36 S C 0.533 175.206 174.600 0.121 0.000 1.272 36 S CA 0.015 58.330 58.200 0.192 0.000 1.050 36 S CB 0.781 64.118 63.200 0.229 0.000 0.961 36 S HN 0.601 nan 8.310 nan 0.000 0.496 37 R N 2.194 122.770 120.500 0.127 0.000 2.747 37 R HA 0.380 4.720 4.340 0.000 0.000 0.272 37 R C -1.153 175.157 176.300 0.017 0.000 1.032 37 R CA -0.945 55.169 56.100 0.023 0.000 0.896 37 R CB 0.805 31.116 30.300 0.018 0.000 1.253 37 R HN 0.556 nan 8.270 nan 0.000 0.461 38 L N 1.853 123.014 121.223 -0.104 0.000 2.490 38 L HA 0.133 4.473 4.340 0.000 0.000 0.274 38 L C 0.533 177.409 176.870 0.010 0.000 1.201 38 L CA -0.021 54.770 54.840 -0.082 0.000 0.869 38 L CB 0.596 42.480 42.059 -0.290 0.000 1.123 38 L HN 0.705 nan 8.230 nan 0.000 0.484 39 A N 3.293 126.148 122.820 0.058 0.000 2.520 39 A HA 0.304 4.625 4.320 0.000 0.000 0.245 39 A C 0.434 178.011 177.584 -0.012 0.000 1.072 39 A CA -0.253 51.813 52.037 0.050 0.000 0.761 39 A CB 0.022 19.110 19.000 0.146 0.000 1.004 39 A HN 0.753 nan 8.150 nan 0.000 0.499 40 S N 2.284 117.939 115.700 -0.076 0.000 2.585 40 S HA 0.678 5.148 4.470 0.000 0.000 0.277 40 S C -0.227 174.208 174.600 -0.275 0.000 1.241 40 S CA -0.692 57.392 58.200 -0.193 0.000 1.041 40 S CB 0.995 64.041 63.200 -0.257 0.000 0.987 40 S HN 0.451 nan 8.310 nan 0.000 0.512 41 I N 2.435 122.882 120.570 -0.204 0.000 2.390 41 I HA 0.238 4.408 4.170 0.000 0.000 0.283 41 I C 0.146 176.298 176.117 0.059 0.000 1.016 41 I CA -0.295 61.000 61.300 -0.008 0.000 1.151 41 I CB 0.328 38.467 38.000 0.231 0.000 1.293 41 I HN 0.891 nan 8.210 nan 0.000 0.458 42 H N 2.903 122.090 119.070 0.194 0.000 2.539 42 H HA 0.177 4.733 4.556 0.001 0.000 0.269 42 H C 0.546 175.962 175.328 0.146 0.000 0.980 42 H CA -0.008 56.136 56.048 0.159 0.000 1.152 42 H CB 0.665 30.496 29.762 0.116 0.000 1.407 42 H HN 0.664 nan 8.280 nan 0.000 0.564 43 S N -1.977 113.871 115.700 0.248 0.000 2.615 43 S HA 0.107 4.577 4.470 0.000 0.000 0.268 43 S C 0.786 175.468 174.600 0.136 0.000 1.146 43 S CA -0.411 57.895 58.200 0.177 0.000 0.818 43 S CB 1.443 64.752 63.200 0.182 0.000 1.111 43 S HN -0.015 nan 8.310 nan 0.000 0.465 44 S N 0.230 115.985 115.700 0.092 0.000 2.382 44 S HA -0.112 4.358 4.470 0.000 0.000 0.228 44 S C 1.392 176.025 174.600 0.056 0.000 1.027 44 S CA 2.186 60.423 58.200 0.061 0.000 0.991 44 S CB -0.784 62.439 63.200 0.038 0.000 0.823 44 S HN 0.720 nan 8.310 nan 0.000 0.469 45 E N 1.147 121.399 120.200 0.086 0.000 2.051 45 E HA -0.129 4.221 4.350 0.000 0.000 0.192 45 E C 2.049 178.601 176.600 -0.079 0.000 0.991 45 E CA 1.496 57.949 56.400 0.088 0.000 0.799 45 E CB -0.292 29.548 29.700 0.233 0.000 0.748 45 E HN 0.717 nan 8.360 nan 0.000 0.449 46 E N 0.665 120.845 120.200 -0.034 0.000 2.110 46 E HA -0.263 4.087 4.350 0.000 0.000 0.193 46 E C 2.086 178.570 176.600 -0.193 0.000 0.988 46 E CA 1.159 57.386 56.400 -0.288 0.000 0.804 46 E CB 0.020 29.790 29.700 0.116 0.000 0.745 46 E HN 0.316 nan 8.360 nan 0.000 0.458 47 E N -0.025 120.168 120.200 -0.012 0.000 2.077 47 E HA -0.219 4.131 4.350 0.000 0.000 0.193 47 E C 1.951 178.533 176.600 -0.030 0.000 0.989 47 E CA 1.068 57.497 56.400 0.049 0.000 0.800 47 E CB -0.171 29.624 29.700 0.158 0.000 0.746 47 E HN 0.341 nan 8.360 nan 0.000 0.452 48 A N 0.652 123.442 122.820 -0.051 0.000 1.902 48 A HA -0.186 4.134 4.320 0.000 0.000 0.217 48 A C 2.003 179.507 177.584 -0.133 0.000 1.181 48 A CA 1.375 53.372 52.037 -0.067 0.000 0.623 48 A CB -0.916 18.063 19.000 -0.035 0.000 0.818 48 A HN 0.527 nan 8.150 nan 0.000 0.443 49 F N 0.744 120.458 119.950 -0.394 0.000 2.102 49 F HA -0.160 4.367 4.527 0.001 0.000 0.298 49 F C 2.227 177.786 175.800 -0.401 0.000 1.105 49 F CA 2.037 59.737 58.000 -0.499 0.000 1.239 49 F CB -0.401 37.989 39.000 -1.017 0.000 0.991 49 F HN 0.022 nan 8.300 nan 0.000 0.474 50 V N 0.503 120.192 119.914 -0.374 0.000 2.407 50 V HA -0.301 3.819 4.120 0.000 0.000 0.248 50 V C 2.658 178.590 176.094 -0.270 0.000 1.055 50 V CA 1.988 64.092 62.300 -0.327 0.000 1.049 50 V CB -1.144 30.615 31.823 -0.106 0.000 0.662 50 V HN 0.604 nan 8.190 nan 0.000 0.455 51 S N -0.237 115.347 115.700 -0.193 0.000 2.382 51 S HA -0.201 4.269 4.470 0.000 0.000 0.228 51 S C 1.950 176.435 174.600 -0.192 0.000 1.027 51 S CA 0.922 59.035 58.200 -0.146 0.000 0.991 51 S CB -0.334 62.814 63.200 -0.086 0.000 0.823 51 S HN 0.472 nan 8.310 nan 0.000 0.469 52 K N 1.740 121.984 120.400 -0.260 0.000 2.057 52 K HA 0.161 4.481 4.320 0.000 0.000 0.206 52 K C 2.165 178.588 176.600 -0.295 0.000 1.050 52 K CA 0.905 57.037 56.287 -0.259 0.000 0.935 52 K CB -0.942 31.387 32.500 -0.285 0.000 0.715 52 K HN 0.440 nan 8.250 nan 0.000 0.439 53 L N 0.594 121.570 121.223 -0.412 0.000 2.083 53 L HA -0.157 4.183 4.340 0.000 0.000 0.209 53 L C 2.577 179.300 176.870 -0.245 0.000 1.083 53 L CA 1.184 55.807 54.840 -0.361 0.000 0.752 53 L CB -0.688 41.115 42.059 -0.427 0.000 0.899 53 L HN 0.100 nan 8.230 nan 0.000 0.433 54 A N -0.349 122.345 122.820 -0.211 0.000 1.858 54 A HA -0.198 4.122 4.320 0.000 0.000 0.216 54 A C 2.502 180.000 177.584 -0.143 0.000 1.190 54 A CA 2.090 54.033 52.037 -0.156 0.000 0.617 54 A CB -0.706 18.220 19.000 -0.123 0.000 0.827 54 A HN 0.364 nan 8.150 nan 0.000 0.443 55 S N -0.197 115.418 115.700 -0.142 0.000 2.400 55 S HA -0.162 4.308 4.470 0.000 0.000 0.232 55 S C 1.859 176.381 174.600 -0.129 0.000 1.025 55 S CA 1.747 59.872 58.200 -0.125 0.000 0.993 55 S CB -0.205 62.926 63.200 -0.115 0.000 0.808 55 S HN 0.639 nan 8.310 nan 0.000 0.478 56 K N 0.767 121.080 120.400 -0.144 0.000 2.186 56 K HA 0.219 4.539 4.320 0.000 0.000 0.202 56 K C 2.132 178.649 176.600 -0.138 0.000 1.052 56 K CA 0.857 57.063 56.287 -0.135 0.000 0.965 56 K CB -0.076 32.339 32.500 -0.142 0.000 0.746 56 K HN 0.303 nan 8.250 nan 0.000 0.457 57 A N 0.788 123.515 122.820 -0.155 0.000 2.095 57 A HA 0.196 4.516 4.320 0.000 0.000 0.212 57 A C 0.733 178.233 177.584 -0.139 0.000 1.162 57 A CA 0.268 52.209 52.037 -0.160 0.000 0.753 57 A CB 0.130 19.010 19.000 -0.200 0.000 0.840 57 A HN 0.058 nan 8.150 nan 0.000 0.468 58 L N -1.504 119.643 121.223 -0.127 0.000 2.341 58 L HA 0.428 4.768 4.340 0.000 0.000 0.267 58 L C 1.147 177.931 176.870 -0.144 0.000 1.009 58 L CA -0.933 53.843 54.840 -0.107 0.000 0.819 58 L CB 1.392 43.409 42.059 -0.070 0.000 1.323 58 L HN -0.086 nan 8.230 nan 0.000 0.425 59 K N 1.575 121.861 120.400 -0.190 0.000 2.067 59 K HA 0.131 4.451 4.320 0.000 0.000 0.203 59 K C 0.122 176.398 176.600 -0.541 0.000 1.048 59 K CA 1.261 57.304 56.287 -0.408 0.000 0.954 59 K CB 0.131 32.303 32.500 -0.547 0.000 0.737 59 K HN 0.418 nan 8.250 nan 0.000 0.444 60 F N 2.054 121.973 119.950 -0.053 0.000 2.313 60 F HA 0.153 4.680 4.527 0.000 0.000 0.369 60 F C 0.298 176.059 175.800 -0.065 0.000 1.109 60 F CA -0.782 57.187 58.000 -0.051 0.000 1.132 60 F CB 1.095 40.070 39.000 -0.041 0.000 1.291 60 F HN -0.156 nan 8.300 nan 0.000 0.496 61 T N -0.249 114.325 114.554 0.034 0.000 4.219 61 T HA 0.330 4.681 4.350 0.000 0.000 0.263 61 T C 0.022 174.709 174.700 -0.022 0.000 1.217 61 T CA -0.471 61.617 62.100 -0.020 0.000 1.145 61 T CB -0.783 68.047 68.868 -0.063 0.000 1.298 61 T HN 0.465 nan 8.240 nan 0.000 0.999 62 S N 2.493 118.191 115.700 -0.004 0.000 2.547 62 S HA 0.824 5.295 4.470 0.000 0.000 0.281 62 S C -0.814 173.752 174.600 -0.056 0.000 1.118 62 S CA -1.167 57.019 58.200 -0.023 0.000 0.947 62 S CB 1.731 64.937 63.200 0.011 0.000 1.053 62 S HN 0.576 nan 8.310 nan 0.000 0.482 63 M N 1.503 121.065 119.600 -0.063 0.000 2.433 63 M HA 0.429 4.909 4.480 0.000 0.000 0.290 63 M C -1.615 174.701 176.300 0.027 0.000 1.173 63 M CA -0.330 54.956 55.300 -0.024 0.000 0.905 63 M CB 1.961 34.575 32.600 0.024 0.000 1.692 63 M HN 0.767 nan 8.290 nan 0.000 0.462 64 W N 3.850 125.197 121.300 0.078 0.000 2.181 64 W HA 0.506 5.166 4.660 0.000 0.000 0.335 64 W C 0.057 176.582 176.519 0.011 0.000 1.310 64 W CA -0.552 56.828 57.345 0.059 0.000 1.226 64 W CB 0.472 29.943 29.460 0.019 0.000 1.155 64 W HN 0.520 nan 8.180 nan 0.000 0.565 65 I N -0.393 120.351 120.570 0.291 0.000 3.170 65 I HA 0.674 4.844 4.170 0.000 0.000 0.312 65 I C 1.060 177.293 176.117 0.193 0.000 1.085 65 I CA -1.361 59.988 61.300 0.082 0.000 0.999 65 I CB 1.391 39.270 38.000 -0.202 0.000 1.233 65 I HN 0.533 nan 8.210 nan 0.000 0.467 66 G N 2.094 110.952 108.800 0.096 0.000 3.286 66 G HA2 0.185 4.145 3.960 0.000 0.000 0.213 66 G HA3 0.185 4.145 3.960 0.000 0.000 0.213 66 G C -0.171 174.864 174.900 0.224 0.000 1.274 66 G CA 0.283 45.506 45.100 0.205 0.000 1.218 66 G HN 0.400 nan 8.290 nan 0.000 0.504 67 L N 0.507 121.816 121.223 0.143 0.000 2.353 67 L HA 0.451 4.791 4.340 0.000 0.000 0.270 67 L C -0.954 175.683 176.870 -0.389 0.000 1.003 67 L CA -1.244 53.543 54.840 -0.089 0.000 0.862 67 L CB 1.354 43.340 42.059 -0.122 0.000 1.221 67 L HN 0.006 nan 8.230 nan 0.000 0.430 68 N N 4.005 122.305 118.700 -0.667 0.000 2.422 68 N HA 0.243 4.983 4.740 0.000 0.000 0.266 68 N C -0.474 174.722 175.510 -0.523 0.000 1.007 68 N CA -0.009 52.413 53.050 -1.047 0.000 0.941 68 N CB 0.776 38.320 38.487 -1.571 0.000 1.115 68 N HN 0.647 nan 8.380 nan 0.000 0.492 69 N N 3.769 122.232 118.700 -0.396 0.000 2.522 69 N HA -0.105 4.635 4.740 0.000 0.000 0.281 69 N C -2.073 173.276 175.510 -0.269 0.000 1.267 69 N CA 0.027 52.957 53.050 -0.200 0.000 0.675 69 N CB -0.058 38.372 38.487 -0.094 0.000 0.890 69 N HN 0.528 nan 8.380 nan 0.000 0.542 70 P HA -0.014 nan 4.420 nan 0.000 0.237 70 P C 0.195 177.091 177.300 -0.673 0.000 1.178 70 P CA 0.987 63.683 63.100 -0.674 0.000 0.766 70 P CB -0.035 31.097 31.700 -0.946 0.000 0.876 71 W N 1.346 122.710 121.300 0.108 0.000 2.817 71 W HA 0.350 5.010 4.660 0.001 0.000 0.433 71 W C 0.417 177.037 176.519 0.169 0.000 0.838 71 W CA -0.841 56.601 57.345 0.162 0.000 2.356 71 W CB -0.203 29.491 29.460 0.390 0.000 1.216 71 W HN -0.024 nan 8.180 nan 0.000 0.793 72 K N 1.686 122.169 120.400 0.138 0.000 2.234 72 K HA 0.074 4.394 4.320 0.000 0.000 0.282 72 K C 0.494 177.128 176.600 0.057 0.000 1.039 72 K CA -0.002 56.349 56.287 0.106 0.000 0.928 72 K CB 0.571 33.082 32.500 0.018 0.000 1.039 72 K HN -0.019 nan 8.250 nan 0.000 0.470 73 D N 1.918 122.362 120.400 0.073 0.000 2.708 73 D HA -0.181 4.459 4.640 0.000 0.000 0.236 73 D C -0.408 175.833 176.300 -0.097 0.000 1.146 73 D CA 0.587 54.592 54.000 0.009 0.000 0.662 73 D CB -1.679 39.116 40.800 -0.007 0.000 1.059 73 D HN 0.467 nan 8.370 nan 0.000 0.428 74 C N 0.492 119.684 119.300 -0.180 0.000 2.649 74 C HA 0.242 4.702 4.460 0.000 0.000 0.377 74 C C 1.414 176.045 174.990 -0.598 0.000 1.321 74 C CA -0.340 58.342 59.018 -0.560 0.000 2.368 74 C CB 0.823 27.864 27.740 -1.165 0.000 2.597 74 C HN 0.235 nan 8.230 nan 0.000 0.678 75 K N 1.409 121.398 120.400 -0.685 0.000 2.484 75 K HA 0.227 4.547 4.320 0.000 0.000 0.226 75 K C -1.409 174.832 176.600 -0.599 0.000 1.031 75 K CA -0.194 55.816 56.287 -0.462 0.000 1.026 75 K CB 0.281 32.617 32.500 -0.274 0.000 1.412 75 K HN 0.736 nan 8.250 nan 0.000 0.492 76 W N 3.180 124.154 121.300 -0.543 0.000 2.356 76 W HA 0.166 4.826 4.660 0.001 0.000 0.311 76 W C 0.174 176.118 176.519 -0.959 0.000 1.328 76 W CA -0.494 56.300 57.345 -0.918 0.000 1.251 76 W CB 0.653 29.226 29.460 -1.479 0.000 1.280 76 W HN 0.313 nan 8.180 nan 0.000 0.524 77 E N 1.862 121.795 120.200 -0.446 0.000 2.288 77 E HA 0.284 4.634 4.350 0.000 0.000 0.268 77 E C -1.246 175.189 176.600 -0.275 0.000 0.885 77 E CA -1.115 55.098 56.400 -0.311 0.000 0.767 77 E CB 1.662 31.288 29.700 -0.122 0.000 1.220 77 E HN 0.354 nan 8.360 nan 0.000 0.427 78 W N 1.304 122.611 121.300 0.012 0.000 2.261 78 W HA 0.053 4.713 4.660 0.000 0.000 0.323 78 W C 1.676 178.207 176.519 0.020 0.000 1.243 78 W CA -0.276 57.090 57.345 0.034 0.000 1.210 78 W CB 1.130 30.640 29.460 0.084 0.000 1.149 78 W HN 0.630 nan 8.180 nan 0.000 0.562 79 S N -0.208 115.670 115.700 0.297 0.000 2.442 79 S HA -0.248 4.222 4.470 0.000 0.000 0.236 79 S C 1.001 175.685 174.600 0.140 0.000 1.007 79 S CA 1.556 59.853 58.200 0.161 0.000 0.965 79 S CB -0.308 62.967 63.200 0.124 0.000 0.773 79 S HN 0.644 nan 8.310 nan 0.000 0.504 80 D N 0.697 121.198 120.400 0.167 0.000 2.328 80 D HA 0.097 4.737 4.640 0.000 0.000 0.221 80 D C 0.216 176.584 176.300 0.113 0.000 1.072 80 D CA -0.185 53.874 54.000 0.099 0.000 0.850 80 D CB -0.914 39.910 40.800 0.041 0.000 0.922 80 D HN 0.278 nan 8.370 nan 0.000 0.516 81 N N -0.544 118.260 118.700 0.174 0.000 2.782 81 N HA -0.169 4.571 4.740 0.000 0.000 0.251 81 N C -0.004 175.620 175.510 0.190 0.000 1.101 81 N CA 0.918 54.069 53.050 0.167 0.000 0.764 81 N CB -1.660 36.888 38.487 0.101 0.000 1.122 81 N HN 0.537 nan 8.380 nan 0.000 0.561 82 A N 0.621 123.579 122.820 0.229 0.000 2.386 82 A HA 0.364 4.684 4.320 0.000 0.000 0.248 82 A C 0.918 178.719 177.584 0.361 0.000 1.082 82 A CA -0.144 52.006 52.037 0.188 0.000 0.789 82 A CB 0.563 19.567 19.000 0.008 0.000 1.025 82 A HN 0.154 nan 8.150 nan 0.000 0.490 83 R N 0.128 120.789 120.500 0.269 0.000 2.585 83 R HA 0.002 4.343 4.340 0.000 0.000 0.275 83 R C -0.823 175.763 176.300 0.476 0.000 1.018 83 R CA 0.171 56.448 56.100 0.295 0.000 1.072 83 R CB -0.183 30.226 30.300 0.182 0.000 0.953 83 R HN 0.580 nan 8.270 nan 0.000 0.419 84 F N 3.459 123.568 119.950 0.264 0.000 2.406 84 F HA 0.074 4.601 4.527 0.001 0.000 0.358 84 F C 0.669 176.586 175.800 0.195 0.000 1.161 84 F CA -0.672 57.468 58.000 0.234 0.000 1.185 84 F CB -0.005 39.004 39.000 0.016 0.000 1.421 84 F HN 0.548 nan 8.300 nan 0.000 0.576 85 D N 3.752 124.111 120.400 -0.068 0.000 3.161 85 D HA 0.005 4.645 4.640 0.000 0.000 0.287 85 D C -0.341 175.828 176.300 -0.219 0.000 1.343 85 D CA 0.324 54.249 54.000 -0.125 0.000 1.070 85 D CB -0.368 40.457 40.800 0.041 0.000 1.188 85 D HN 0.256 nan 8.370 nan 0.000 0.409 86 Y N 2.380 122.604 120.300 -0.127 0.000 2.526 86 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 86 Y C -0.371 175.449 175.900 -0.134 0.000 1.156 86 Y CA 0.023 58.073 58.100 -0.084 0.000 1.419 86 Y CB 0.144 38.611 38.460 0.012 0.000 1.250 86 Y HN -0.002 nan 8.280 nan 0.000 0.540 87 K N 4.139 123.978 120.400 -0.936 0.000 2.498 87 K HA 0.836 5.157 4.320 0.000 0.000 0.254 87 K C -1.462 174.760 176.600 -0.630 0.000 0.933 87 K CA -0.701 55.203 56.287 -0.638 0.000 0.806 87 K CB 1.790 34.067 32.500 -0.372 0.000 1.301 87 K HN 0.501 nan 8.250 nan 0.000 0.432 88 A N 2.211 124.833 122.820 -0.329 0.000 2.616 88 A HA 0.141 4.461 4.320 0.000 0.000 0.294 88 A C -1.272 176.309 177.584 -0.005 0.000 1.091 88 A CA -0.558 51.383 52.037 -0.159 0.000 0.971 88 A CB -0.210 18.758 19.000 -0.053 0.000 1.222 88 A HN 0.748 nan 8.150 nan 0.000 0.521 89 W N 1.665 122.844 121.300 -0.202 0.000 2.485 89 W HA 0.578 5.238 4.660 0.000 0.000 0.315 89 W C -0.671 175.756 176.519 -0.153 0.000 1.304 89 W CA -0.747 56.461 57.345 -0.229 0.000 1.345 89 W CB 0.522 29.780 29.460 -0.337 0.000 1.368 89 W HN -0.030 nan 8.180 nan 0.000 0.497 90 K N 5.372 125.590 120.400 -0.303 0.000 2.316 90 K HA 0.379 4.699 4.320 0.000 0.000 0.267 90 K C -0.894 175.389 176.600 -0.528 0.000 1.025 90 K CA -0.714 55.341 56.287 -0.387 0.000 0.896 90 K CB 1.220 33.621 32.500 -0.166 0.000 1.124 90 K HN 0.355 nan 8.250 nan 0.000 0.451 91 R N 2.255 122.333 120.500 -0.703 0.000 2.549 91 R HA 0.234 4.574 4.340 0.000 0.000 0.291 91 R C -0.973 175.165 176.300 -0.270 0.000 1.164 91 R CA -0.648 55.154 56.100 -0.497 0.000 0.973 91 R CB 0.483 30.346 30.300 -0.729 0.000 1.210 91 R HN 0.704 nan 8.270 nan 0.000 0.422 92 R N 3.043 123.542 120.500 -0.002 0.000 2.652 92 R HA 0.577 4.917 4.340 0.000 0.000 0.271 92 R C -1.959 174.433 176.300 0.154 0.000 1.129 92 R CA -1.695 54.423 56.100 0.030 0.000 1.200 92 R CB -0.077 30.242 30.300 0.032 0.000 1.146 92 R HN 0.311 nan 8.270 nan 0.000 0.581 93 P HA -0.031 nan 4.420 nan 0.000 0.261 93 P C -1.469 175.853 177.300 0.038 0.000 1.203 93 P CA 0.578 63.696 63.100 0.029 0.000 0.767 93 P CB 0.013 31.661 31.700 -0.086 0.000 0.785 94 Y N 2.363 122.669 120.300 0.010 0.000 2.409 94 Y HA 0.438 4.988 4.550 0.000 0.000 0.339 94 Y C 0.433 176.248 175.900 -0.142 0.000 1.033 94 Y CA -0.252 57.878 58.100 0.050 0.000 1.094 94 Y CB 1.311 39.949 38.460 0.296 0.000 1.210 94 Y HN 0.358 nan 8.280 nan 0.000 0.456 95 c N 0.864 119.422 118.600 -0.069 0.000 2.719 95 c HA 0.605 5.175 4.570 0.000 0.000 0.327 95 c C -0.257 173.877 174.090 0.073 0.000 1.238 95 c CA -0.808 55.339 56.329 -0.303 0.000 1.727 95 c CB 1.807 43.762 42.510 -0.925 0.000 2.256 95 c HN 0.798 nan 8.230 nan 0.000 0.489 96 T N 1.925 116.490 114.554 0.019 0.000 2.771 96 T HA 0.474 4.824 4.350 0.000 0.000 0.291 96 T C -0.343 174.458 174.700 0.170 0.000 0.954 96 T CA -0.170 61.965 62.100 0.058 0.000 1.045 96 T CB 0.626 69.441 68.868 -0.089 0.000 0.917 96 T HN 0.431 nan 8.240 nan 0.000 0.484 97 V N 4.777 124.640 119.914 -0.086 0.000 2.459 97 V HA 0.446 4.566 4.120 0.000 0.000 0.295 97 V C -0.018 176.042 176.094 -0.057 0.000 1.029 97 V CA -0.936 61.262 62.300 -0.170 0.000 0.874 97 V CB 1.778 33.271 31.823 -0.549 0.000 0.985 97 V HN 0.884 nan 8.190 nan 0.000 0.438 98 M N 5.662 125.213 119.600 -0.081 0.000 2.113 98 M HA 0.579 5.060 4.480 0.000 0.000 0.352 98 M C -1.407 174.894 176.300 0.000 0.000 1.170 98 M CA -0.284 55.001 55.300 -0.025 0.000 1.053 98 M CB 1.176 33.705 32.600 -0.118 0.000 1.601 98 M HN 0.476 nan 8.290 nan 0.000 0.459 99 V N 5.893 125.757 119.914 -0.084 0.000 2.435 99 V HA 0.489 4.609 4.120 0.000 0.000 0.290 99 V C -0.514 175.375 176.094 -0.342 0.000 1.030 99 V CA -0.762 61.344 62.300 -0.322 0.000 0.881 99 V CB 1.768 33.094 31.823 -0.828 0.000 0.983 99 V HN 0.656 nan 8.190 nan 0.000 0.445 100 V N 5.517 125.309 119.914 -0.204 0.000 2.384 100 V HA 0.563 4.683 4.120 0.000 0.000 0.287 100 V C -0.036 175.991 176.094 -0.112 0.000 1.020 100 V CA -0.809 61.411 62.300 -0.134 0.000 0.850 100 V CB 1.533 33.302 31.823 -0.090 0.000 0.987 100 V HN 0.769 nan 8.190 nan 0.000 0.436 101 K N 4.766 125.122 120.400 -0.074 0.000 2.306 101 K HA 0.543 4.863 4.320 0.000 0.000 0.236 101 K C -1.963 174.630 176.600 -0.012 0.000 1.013 101 K CA -2.168 54.107 56.287 -0.020 0.000 0.857 101 K CB 1.506 34.035 32.500 0.048 0.000 1.214 101 K HN 0.139 nan 8.250 nan 0.000 0.449 102 P HA -0.141 nan 4.420 nan 0.000 0.220 102 P C 0.419 177.719 177.300 -0.000 0.000 1.148 102 P CA 1.308 64.402 63.100 -0.011 0.000 0.803 102 P CB 0.291 31.985 31.700 -0.011 0.000 0.782 103 D N -1.686 118.725 120.400 0.017 0.000 2.449 103 D HA 0.033 4.674 4.640 0.000 0.000 0.210 103 D C 0.790 177.113 176.300 0.038 0.000 1.094 103 D CA 0.137 54.151 54.000 0.024 0.000 0.846 103 D CB 0.535 41.352 40.800 0.029 0.000 1.003 103 D HN 0.249 nan 8.370 nan 0.000 0.504 104 R N -0.652 119.881 120.500 0.055 0.000 2.747 104 R HA 0.674 5.014 4.340 0.000 0.000 0.272 104 R C -1.664 174.679 176.300 0.072 0.000 1.032 104 R CA -0.894 55.254 56.100 0.081 0.000 0.896 104 R CB 0.788 31.171 30.300 0.138 0.000 1.253 104 R HN -0.112 nan 8.270 nan 0.000 0.461 105 I N 1.503 122.128 120.570 0.091 0.000 2.533 105 I HA 0.584 4.754 4.170 0.000 0.000 0.290 105 I C -1.185 175.037 176.117 0.175 0.000 1.056 105 I CA -0.900 60.432 61.300 0.054 0.000 1.057 105 I CB 1.920 39.956 38.000 0.059 0.000 1.240 105 I HN 0.661 nan 8.210 nan 0.000 0.423 106 F N 3.288 123.341 119.950 0.172 0.000 2.686 106 F HA 0.747 5.274 4.527 0.000 0.000 0.311 106 F C -2.235 173.849 175.800 0.474 0.000 1.128 106 F CA -1.134 56.975 58.000 0.182 0.000 0.946 106 F CB 1.047 40.117 39.000 0.118 0.000 1.336 106 F HN 0.183 nan 8.300 nan 0.000 0.457 107 W N 2.709 124.305 121.300 0.492 0.000 2.627 107 W HA 0.723 5.383 4.660 0.000 0.000 0.339 107 W C -1.018 175.860 176.519 0.597 0.000 1.058 107 W CA -1.567 56.023 57.345 0.408 0.000 1.223 107 W CB 1.479 31.073 29.460 0.223 0.000 1.389 107 W HN 0.678 nan 8.180 nan 0.000 0.541 108 F N -0.927 119.339 119.950 0.527 0.000 2.685 108 F HA 0.799 5.326 4.527 0.000 0.000 0.315 108 F C -0.455 175.555 175.800 0.350 0.000 1.126 108 F CA -1.525 56.723 58.000 0.414 0.000 0.950 108 F CB 0.901 40.151 39.000 0.418 0.000 1.360 108 F HN 0.195 nan 8.300 nan 0.000 0.469 109 T N -0.053 114.597 114.554 0.160 0.000 2.925 109 T HA 0.780 5.130 4.350 0.000 0.000 0.285 109 T C -0.895 173.908 174.700 0.171 0.000 1.021 109 T CA -0.788 61.382 62.100 0.118 0.000 1.042 109 T CB 2.107 71.213 68.868 0.397 0.000 1.037 109 T HN 1.078 nan 8.240 nan 0.000 0.481 110 R N 0.068 120.685 120.500 0.194 0.000 2.740 110 R HA 0.600 4.940 4.340 0.000 0.000 0.273 110 R C 0.205 176.452 176.300 -0.089 0.000 0.998 110 R CA -0.729 55.459 56.100 0.147 0.000 0.900 110 R CB 1.600 31.883 30.300 -0.028 0.000 1.223 110 R HN 1.060 nan 8.270 nan 0.000 0.466 111 G N 1.234 109.730 108.800 -0.506 0.000 2.265 111 G HA2 -0.040 3.920 3.960 0.000 0.000 0.240 111 G HA3 -0.040 3.920 3.960 0.000 0.000 0.240 111 G C 0.797 175.606 174.900 -0.152 0.000 1.270 111 G CA -0.501 44.184 45.100 -0.691 0.000 0.901 111 G HN 0.829 nan 8.290 nan 0.000 0.507 112 c N 1.533 120.003 118.600 -0.216 0.000 2.430 112 c HA -0.043 4.528 4.570 0.000 0.000 0.288 112 c C 2.487 176.546 174.090 -0.052 0.000 1.448 112 c CA 0.880 57.086 56.329 -0.206 0.000 1.784 112 c CB -0.661 41.660 42.510 -0.315 0.000 1.776 112 c HN 0.895 nan 8.230 nan 0.000 0.547 113 E N 0.953 121.141 120.200 -0.020 0.000 2.435 113 E HA -0.009 4.341 4.350 0.000 0.000 0.195 113 E C 0.430 177.092 176.600 0.102 0.000 1.029 113 E CA 0.637 57.050 56.400 0.022 0.000 0.865 113 E CB -0.171 29.520 29.700 -0.015 0.000 0.833 113 E HN 0.421 nan 8.360 nan 0.000 0.510 114 K N 1.699 122.206 120.400 0.179 0.000 2.138 114 K HA 0.191 4.512 4.320 0.000 0.000 0.251 114 K C 0.344 177.131 176.600 0.311 0.000 1.015 114 K CA -0.092 56.310 56.287 0.192 0.000 0.917 114 K CB 0.956 33.544 32.500 0.147 0.000 1.021 114 K HN 0.173 nan 8.250 nan 0.000 0.485 115 S N -0.421 115.377 115.700 0.163 0.000 2.451 115 S HA 0.655 5.125 4.470 0.000 0.000 0.301 115 S C -0.208 174.381 174.600 -0.018 0.000 1.116 115 S CA -0.798 57.502 58.200 0.167 0.000 1.093 115 S CB 1.094 64.359 63.200 0.108 0.000 1.017 115 S HN 0.216 nan 8.310 nan 0.000 0.482 116 V N 1.601 121.459 119.914 -0.094 0.000 3.114 116 V HA 0.547 4.667 4.120 0.000 0.000 0.308 116 V C 0.376 176.445 176.094 -0.043 0.000 1.168 116 V CA -0.966 61.114 62.300 -0.367 0.000 1.015 116 V CB 2.039 33.142 31.823 -1.201 0.000 1.050 116 V HN 0.977 nan 8.190 nan 0.000 0.433 117 S N 1.528 117.227 115.700 -0.001 0.000 2.633 117 S HA 0.764 5.234 4.470 0.000 0.000 0.257 117 S C -0.543 174.235 174.600 0.296 0.000 1.265 117 S CA -0.056 58.225 58.200 0.136 0.000 0.980 117 S CB 0.432 63.631 63.200 -0.001 0.000 1.017 117 S HN 0.747 nan 8.310 nan 0.000 0.577 118 F N -2.178 117.817 119.950 0.076 0.000 2.779 118 F HA 0.773 5.301 4.527 0.000 0.000 0.316 118 F C -1.129 174.735 175.800 0.106 0.000 1.164 118 F CA -1.302 56.755 58.000 0.096 0.000 0.924 118 F CB 0.936 40.003 39.000 0.111 0.000 1.348 118 F HN 0.359 nan 8.300 nan 0.000 0.467 119 V N 1.210 121.281 119.914 0.261 0.000 2.638 119 V HA 0.718 4.838 4.120 0.000 0.000 0.306 119 V C -1.123 175.117 176.094 0.243 0.000 1.052 119 V CA -0.658 61.750 62.300 0.179 0.000 0.885 119 V CB 1.252 33.151 31.823 0.127 0.000 0.999 119 V HN 1.133 nan 8.190 nan 0.000 0.424 120 c N 5.982 124.740 118.600 0.263 0.000 2.399 120 c HA 0.888 5.458 4.570 0.000 0.000 0.348 120 c C -0.206 174.082 174.090 0.330 0.000 1.183 120 c CA -0.730 55.779 56.329 0.300 0.000 2.023 120 c CB 1.247 44.007 42.510 0.417 0.000 2.361 120 c HN 1.034 nan 8.230 nan 0.000 0.521 121 K N 0.929 121.485 120.400 0.260 0.000 2.546 121 K HA 0.794 5.115 4.320 0.000 0.000 0.264 121 K C -1.419 175.255 176.600 0.124 0.000 0.937 121 K CA -0.424 55.862 56.287 -0.001 0.000 0.833 121 K CB 1.672 33.903 32.500 -0.448 0.000 1.378 121 K HN 0.738 nan 8.250 nan 0.000 0.432 122 F N 0.166 120.077 119.950 -0.065 0.000 2.668 122 F HA 0.551 5.079 4.527 0.000 0.000 0.309 122 F C -1.861 173.863 175.800 -0.126 0.000 1.117 122 F CA -1.475 56.476 58.000 -0.082 0.000 0.951 122 F CB 0.873 39.745 39.000 -0.213 0.000 1.323 122 F HN 0.405 nan 8.300 nan 0.000 0.451 123 L N 2.238 123.528 121.223 0.112 0.000 2.367 123 L HA 0.522 4.862 4.340 0.000 0.000 0.275 123 L C 0.002 176.852 176.870 -0.033 0.000 1.129 123 L CA 0.605 55.288 54.840 -0.262 0.000 0.839 123 L CB 1.024 42.957 42.059 -0.210 0.000 1.133 123 L HN 0.832 nan 8.230 nan 0.000 0.453 124 T N 3.747 118.194 114.554 -0.178 0.000 2.832 124 T HA 0.096 4.447 4.350 0.000 0.000 0.296 124 T C -0.434 174.248 174.700 -0.031 0.000 0.968 124 T CA -0.164 61.915 62.100 -0.035 0.000 1.107 124 T CB 0.441 69.259 68.868 -0.084 0.000 0.916 124 T HN 0.692 nan 8.240 nan 0.000 0.517 125 D N 4.584 124.998 120.400 0.024 0.000 2.434 125 D HA 0.101 4.742 4.640 0.000 0.000 0.252 125 D C -1.498 174.793 176.300 -0.014 0.000 1.185 125 D CA -1.088 52.914 54.000 0.004 0.000 0.886 125 D CB 0.519 41.330 40.800 0.018 0.000 1.148 125 D HN 0.207 nan 8.370 nan 0.000 0.483 126 P HA 0.323 nan 4.420 nan 0.000 0.272 126 P C -0.476 176.814 177.300 -0.016 0.000 1.230 126 P CA -0.350 62.734 63.100 -0.026 0.000 0.788 126 P CB 0.753 32.436 31.700 -0.028 0.000 0.949 127 A N 0.000 122.811 122.820 -0.016 0.000 2.254 127 A HA 0.000 4.320 4.320 0.000 0.000 0.244 127 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 127 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486