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 1d1q_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKPKISVAFI ALGNFCRSPM AEAIFKHEVE KANLENRFNK IDSFGTSNYH DATA SEQUENCE VGESPDHRTV SICKQHGVKI NHKGKQIKTK HFDEYDYIIG MDESNINNLK DATA SEQUENCE KIQPEGSKAK VCLFGDWNTN DGTVQTIIED PWYGDIQDFE YNFKQITYFS DATA SEQUENCE KQFLKKEL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.019 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 K N 0.649 121.038 120.400 -0.018 0.000 2.431 4 K HA 0.299 4.621 4.320 0.004 0.000 0.213 4 K C -1.512 175.074 176.600 -0.022 0.000 1.258 4 K CA 0.217 56.494 56.287 -0.018 0.000 0.845 4 K CB -0.486 32.008 32.500 -0.011 0.000 1.498 4 K HN 0.164 nan 8.250 nan 0.000 0.451 5 P HA 0.193 nan 4.420 nan 0.000 0.274 5 P C -0.741 176.539 177.300 -0.034 0.000 1.237 5 P CA -0.126 62.963 63.100 -0.019 0.000 0.793 5 P CB 0.754 32.448 31.700 -0.010 0.000 0.977 6 K N 0.734 121.116 120.400 -0.031 0.000 2.276 6 K HA 0.344 4.666 4.320 0.004 0.000 0.259 6 K C 0.442 177.025 176.600 -0.027 0.000 1.001 6 K CA -0.246 56.010 56.287 -0.051 0.000 0.927 6 K CB 0.177 32.673 32.500 -0.006 0.000 0.969 6 K HN 0.497 nan 8.250 nan 0.000 0.490 7 I N -2.650 117.892 120.570 -0.047 0.000 2.892 7 I HA 0.456 4.628 4.170 0.004 0.000 0.306 7 I C -0.670 175.586 176.117 0.231 0.000 1.078 7 I CA -0.776 60.580 61.300 0.093 0.000 1.032 7 I CB 2.366 40.470 38.000 0.174 0.000 1.229 7 I HN 0.212 nan 8.210 nan 0.000 0.435 8 S N 2.587 118.445 115.700 0.263 0.000 2.500 8 S HA 0.749 5.221 4.470 0.004 0.000 0.301 8 S C -0.646 174.196 174.600 0.403 0.000 1.092 8 S CA -0.577 57.802 58.200 0.297 0.000 1.030 8 S CB 2.136 65.363 63.200 0.044 0.000 1.031 8 S HN 0.463 nan 8.310 nan 0.000 0.483 9 V N 2.010 122.115 119.914 0.319 0.000 2.588 9 V HA 0.847 4.970 4.120 0.004 0.000 0.304 9 V C -0.315 175.563 176.094 -0.360 0.000 1.042 9 V CA -0.722 61.519 62.300 -0.098 0.000 0.877 9 V CB 1.623 33.092 31.823 -0.591 0.000 0.996 9 V HN 0.973 nan 8.190 nan 0.000 0.425 10 A N 4.329 126.731 122.820 -0.698 0.000 2.343 10 A HA 0.901 5.223 4.320 0.004 0.000 0.316 10 A C -1.176 175.890 177.584 -0.863 0.000 1.104 10 A CA -0.365 51.176 52.037 -0.827 0.000 0.768 10 A CB 0.756 19.055 19.000 -1.169 0.000 1.213 10 A HN 0.625 nan 8.150 nan 0.000 0.456 11 F N 3.024 122.729 119.950 -0.408 0.000 2.415 11 F HA 0.528 5.058 4.527 0.004 0.000 0.348 11 F C 0.154 175.817 175.800 -0.228 0.000 1.119 11 F CA -0.507 57.258 58.000 -0.393 0.000 1.069 11 F CB 1.445 40.163 39.000 -0.469 0.000 1.124 11 F HN 0.273 nan 8.300 nan 0.000 0.472 12 I N 2.759 123.310 120.570 -0.031 0.000 2.474 12 I HA 0.748 4.921 4.170 0.004 0.000 0.294 12 I C 0.093 176.241 176.117 0.052 0.000 1.005 12 I CA -0.670 60.638 61.300 0.013 0.000 1.113 12 I CB 1.036 39.020 38.000 -0.027 0.000 1.289 12 I HN 0.710 nan 8.210 nan 0.000 0.436 13 A N 4.191 127.053 122.820 0.070 0.000 3.502 13 A HA 0.651 4.974 4.320 0.004 0.000 0.264 13 A C 0.190 177.829 177.584 0.092 0.000 1.099 13 A CA -0.255 51.832 52.037 0.084 0.000 0.690 13 A CB 0.421 19.471 19.000 0.084 0.000 1.449 13 A HN 0.516 nan 8.150 nan 0.000 0.700 14 L N -0.688 120.600 121.223 0.108 0.000 2.121 14 L HA 0.357 4.700 4.340 0.004 0.000 0.200 14 L C 1.975 178.927 176.870 0.136 0.000 1.077 14 L CA 2.822 57.732 54.840 0.117 0.000 0.766 14 L CB -0.613 41.531 42.059 0.142 0.000 0.931 14 L HN 0.750 nan 8.230 nan 0.000 0.452 15 G N -1.717 107.194 108.800 0.186 0.000 2.887 15 G HA2 -0.069 3.893 3.960 0.004 0.000 0.211 15 G HA3 -0.069 3.893 3.960 0.004 0.000 0.211 15 G C 0.505 175.561 174.900 0.260 0.000 1.152 15 G CA 0.318 45.580 45.100 0.269 0.000 0.769 15 G HN 0.603 nan 8.290 nan 0.000 0.541 16 N N -1.623 117.196 118.700 0.197 0.000 2.738 16 N HA -0.239 4.504 4.740 0.004 0.000 0.249 16 N C 0.193 175.850 175.510 0.246 0.000 1.047 16 N CA 0.507 53.660 53.050 0.173 0.000 0.707 16 N CB -0.773 37.837 38.487 0.205 0.000 0.937 16 N HN 0.329 nan 8.380 nan 0.000 0.545 17 F N -1.083 118.863 119.950 -0.007 0.000 2.570 17 F HA 0.344 4.874 4.527 0.004 0.000 0.290 17 F C 1.708 177.524 175.800 0.026 0.000 0.910 17 F CA 0.733 58.691 58.000 -0.071 0.000 1.119 17 F CB 0.158 38.899 39.000 -0.432 0.000 0.922 17 F HN 0.278 nan 8.300 nan 0.000 0.703 18 C N 0.665 120.010 119.300 0.076 0.000 2.742 18 C HA 0.227 4.690 4.460 0.004 0.000 0.284 18 C C 2.557 177.575 174.990 0.047 0.000 1.481 18 C CA 0.353 59.434 59.018 0.105 0.000 1.809 18 C CB -0.661 27.182 27.740 0.173 0.000 1.991 18 C HN 0.316 nan 8.230 nan 0.000 0.660 19 R N 2.127 122.638 120.500 0.018 0.000 2.055 19 R HA -0.065 4.278 4.340 0.004 0.000 0.226 19 R C 2.386 178.655 176.300 -0.051 0.000 1.135 19 R CA 1.827 57.919 56.100 -0.013 0.000 0.959 19 R CB -0.589 29.717 30.300 0.011 0.000 0.854 19 R HN 0.648 nan 8.270 nan 0.000 0.431 20 S N 1.087 116.765 115.700 -0.036 0.000 2.368 20 S HA -0.034 4.438 4.470 0.004 0.000 0.225 20 S C -0.974 173.502 174.600 -0.206 0.000 1.030 20 S CA 0.849 58.999 58.200 -0.083 0.000 0.999 20 S CB -1.211 61.974 63.200 -0.024 0.000 0.844 20 S HN 0.103 nan 8.310 nan 0.000 0.459 21 P HA -0.020 nan 4.420 nan 0.000 0.217 21 P C 1.836 178.992 177.300 -0.240 0.000 1.150 21 P CA 0.952 63.849 63.100 -0.338 0.000 0.832 21 P CB -0.140 31.420 31.700 -0.233 0.000 0.787 22 M N -0.621 118.880 119.600 -0.165 0.000 2.117 22 M HA -0.164 4.318 4.480 0.004 0.000 0.262 22 M C 1.920 178.061 176.300 -0.264 0.000 1.065 22 M CA 2.111 57.324 55.300 -0.146 0.000 1.114 22 M CB -0.490 32.074 32.600 -0.059 0.000 1.361 22 M HN -0.113 nan 8.290 nan 0.000 0.408 23 A N 0.198 122.808 122.820 -0.350 0.000 1.865 23 A HA -0.264 4.058 4.320 0.004 0.000 0.217 23 A C 1.984 179.048 177.584 -0.867 0.000 1.191 23 A CA 2.146 53.789 52.037 -0.657 0.000 0.623 23 A CB -1.073 17.437 19.000 -0.817 0.000 0.826 23 A HN 0.716 nan 8.150 nan 0.000 0.444 24 E N -0.116 119.725 120.200 -0.598 0.000 2.038 24 E HA -0.178 4.175 4.350 0.004 0.000 0.195 24 E C 2.199 178.681 176.600 -0.196 0.000 1.000 24 E CA 1.258 57.474 56.400 -0.307 0.000 0.803 24 E CB -0.300 29.273 29.700 -0.211 0.000 0.750 24 E HN 0.510 nan 8.360 nan 0.000 0.448 25 A N 1.210 123.915 122.820 -0.193 0.000 1.865 25 A HA -0.184 4.138 4.320 0.004 0.000 0.217 25 A C 2.230 179.751 177.584 -0.105 0.000 1.191 25 A CA 1.648 53.617 52.037 -0.114 0.000 0.623 25 A CB -0.728 18.214 19.000 -0.097 0.000 0.826 25 A HN 0.360 nan 8.150 nan 0.000 0.444 26 I N -2.178 118.277 120.570 -0.190 0.000 2.226 26 I HA -0.217 3.956 4.170 0.004 0.000 0.245 26 I C 2.354 178.394 176.117 -0.127 0.000 1.100 26 I CA 1.484 62.656 61.300 -0.213 0.000 1.374 26 I CB -0.322 37.421 38.000 -0.427 0.000 1.057 26 I HN 0.416 nan 8.210 nan 0.000 0.413 27 F N 1.927 121.673 119.950 -0.341 0.000 2.134 27 F HA -0.206 4.323 4.527 0.003 0.000 0.299 27 F C 2.436 178.089 175.800 -0.246 0.000 1.097 27 F CA 1.705 59.520 58.000 -0.308 0.000 1.264 27 F CB -0.185 38.572 39.000 -0.405 0.000 1.001 27 F HN -0.155 nan 8.300 nan 0.000 0.479 28 K N -1.168 119.181 120.400 -0.084 0.000 2.097 28 K HA -0.254 4.069 4.320 0.004 0.000 0.206 28 K C 2.038 178.546 176.600 -0.154 0.000 1.049 28 K CA 1.662 57.866 56.287 -0.139 0.000 0.933 28 K CB -0.524 31.951 32.500 -0.042 0.000 0.717 28 K HN 0.390 nan 8.250 nan 0.000 0.442 29 H N 1.325 120.288 119.070 -0.179 0.000 2.353 29 H HA -0.079 4.480 4.556 0.004 0.000 0.300 29 H C 1.790 177.009 175.328 -0.182 0.000 1.090 29 H CA 1.666 57.630 56.048 -0.141 0.000 1.327 29 H CB 0.267 29.972 29.762 -0.096 0.000 1.383 29 H HN 0.112 nan 8.280 nan 0.000 0.508 30 E N -0.001 120.045 120.200 -0.257 0.000 2.106 30 E HA -0.094 4.259 4.350 0.004 0.000 0.192 30 E C 2.590 178.964 176.600 -0.376 0.000 0.984 30 E CA 0.904 57.107 56.400 -0.328 0.000 0.806 30 E CB -0.303 29.216 29.700 -0.301 0.000 0.750 30 E HN 0.376 nan 8.360 nan 0.000 0.458 31 V N 1.640 121.259 119.914 -0.491 0.000 2.295 31 V HA -0.261 3.861 4.120 0.004 0.000 0.246 31 V C 2.187 178.144 176.094 -0.230 0.000 1.049 31 V CA 1.954 64.003 62.300 -0.418 0.000 1.024 31 V CB -0.439 31.023 31.823 -0.602 0.000 0.648 31 V HN 0.241 nan 8.190 nan 0.000 0.447 32 E N -0.334 119.726 120.200 -0.233 0.000 2.051 32 E HA -0.224 4.129 4.350 0.004 0.000 0.192 32 E C 2.300 178.791 176.600 -0.181 0.000 0.991 32 E CA 1.070 57.368 56.400 -0.170 0.000 0.799 32 E CB -0.160 29.447 29.700 -0.156 0.000 0.748 32 E HN 0.301 nan 8.360 nan 0.000 0.449 33 K N 0.321 120.556 120.400 -0.275 0.000 2.211 33 K HA -0.079 4.243 4.320 0.004 0.000 0.204 33 K C 1.573 178.086 176.600 -0.145 0.000 1.047 33 K CA 1.155 57.300 56.287 -0.236 0.000 0.935 33 K CB -0.303 32.006 32.500 -0.318 0.000 0.728 33 K HN 0.125 nan 8.250 nan 0.000 0.452 34 A N 0.148 122.885 122.820 -0.137 0.000 2.275 34 A HA 0.087 4.409 4.320 0.004 0.000 0.212 34 A C -0.113 177.442 177.584 -0.048 0.000 1.201 34 A CA 0.159 52.146 52.037 -0.083 0.000 0.843 34 A CB -0.645 18.308 19.000 -0.079 0.000 0.873 34 A HN 0.536 nan 8.150 nan 0.000 0.492 35 N N -1.282 117.386 118.700 -0.053 0.000 2.735 35 N HA -0.156 4.587 4.740 0.004 0.000 0.248 35 N C 0.011 175.527 175.510 0.010 0.000 1.083 35 N CA 0.569 53.605 53.050 -0.023 0.000 0.703 35 N CB -1.333 37.144 38.487 -0.017 0.000 1.005 35 N HN 0.503 nan 8.380 nan 0.000 0.550 36 L N -0.218 121.022 121.223 0.029 0.000 2.741 36 L HA 0.145 4.488 4.340 0.004 0.000 0.237 36 L C 1.513 178.512 176.870 0.214 0.000 1.178 36 L CA -0.132 54.778 54.840 0.117 0.000 0.973 36 L CB 0.170 42.336 42.059 0.177 0.000 1.255 36 L HN 0.149 nan 8.230 nan 0.000 0.498 37 E N 1.215 121.493 120.200 0.129 0.000 2.097 37 E HA -0.245 4.107 4.350 0.004 0.000 0.196 37 E C 1.867 178.573 176.600 0.176 0.000 1.000 37 E CA 1.648 58.138 56.400 0.150 0.000 0.804 37 E CB -0.159 29.582 29.700 0.069 0.000 0.740 37 E HN 0.535 nan 8.360 nan 0.000 0.454 38 N N 0.489 119.253 118.700 0.105 0.000 2.573 38 N HA -0.160 4.582 4.740 0.004 0.000 0.187 38 N C 0.925 176.457 175.510 0.036 0.000 1.107 38 N CA 0.698 53.787 53.050 0.066 0.000 0.918 38 N CB 0.057 38.565 38.487 0.034 0.000 0.966 38 N HN 0.038 nan 8.380 nan 0.000 0.448 39 R N -0.624 119.893 120.500 0.029 0.000 2.300 39 R HA 0.233 4.576 4.340 0.004 0.000 0.199 39 R C -0.366 175.678 176.300 -0.427 0.000 0.920 39 R CA 0.028 56.004 56.100 -0.206 0.000 1.046 39 R CB -0.162 29.943 30.300 -0.325 0.000 0.984 39 R HN 0.214 nan 8.270 nan 0.000 0.493 40 F N -0.347 119.651 119.950 0.080 0.000 2.532 40 F HA 0.286 4.815 4.527 0.003 0.000 0.321 40 F C 1.270 177.115 175.800 0.076 0.000 1.089 40 F CA -0.967 57.094 58.000 0.103 0.000 0.926 40 F CB 1.432 40.511 39.000 0.131 0.000 1.168 40 F HN -0.237 nan 8.300 nan 0.000 0.459 41 N N 1.587 120.440 118.700 0.255 0.000 2.429 41 N HA 0.142 4.885 4.740 0.004 0.000 0.220 41 N C -0.525 175.082 175.510 0.162 0.000 1.024 41 N CA 0.803 53.942 53.050 0.149 0.000 1.105 41 N CB 0.285 38.817 38.487 0.074 0.000 1.376 41 N HN 0.501 nan 8.380 nan 0.000 0.565 42 K N 0.272 120.762 120.400 0.149 0.000 2.164 42 K HA 0.508 4.831 4.320 0.004 0.000 0.258 42 K C -0.788 175.971 176.600 0.265 0.000 0.951 42 K CA -0.375 56.011 56.287 0.164 0.000 0.844 42 K CB 2.229 34.770 32.500 0.068 0.000 1.099 42 K HN 0.259 nan 8.250 nan 0.000 0.435 43 I N 2.545 123.243 120.570 0.214 0.000 2.500 43 I HA 0.291 4.464 4.170 0.004 0.000 0.286 43 I C -0.860 175.317 176.117 0.100 0.000 1.063 43 I CA -0.501 60.889 61.300 0.150 0.000 1.062 43 I CB 1.665 39.731 38.000 0.110 0.000 1.223 43 I HN 0.581 nan 8.210 nan 0.000 0.435 44 D N 3.315 123.726 120.400 0.018 0.000 2.744 44 D HA 0.587 5.230 4.640 0.004 0.000 0.304 44 D C -1.083 175.053 176.300 -0.273 0.000 1.179 44 D CA -0.313 53.601 54.000 -0.145 0.000 1.024 44 D CB 2.574 43.239 40.800 -0.225 0.000 1.453 44 D HN 0.484 nan 8.370 nan 0.000 0.529 45 S N -0.345 115.059 115.700 -0.494 0.000 2.546 45 S HA 0.825 5.297 4.470 0.004 0.000 0.274 45 S C -1.381 172.872 174.600 -0.578 0.000 1.121 45 S CA -0.664 57.287 58.200 -0.415 0.000 0.887 45 S CB 1.473 64.433 63.200 -0.399 0.000 1.094 45 S HN 0.381 nan 8.310 nan 0.000 0.474 46 F N -0.226 119.652 119.950 -0.120 0.000 2.715 46 F HA 0.846 5.375 4.527 0.003 0.000 0.318 46 F C 0.615 176.401 175.800 -0.024 0.000 1.141 46 F CA -0.561 57.407 58.000 -0.054 0.000 0.950 46 F CB 1.816 40.718 39.000 -0.164 0.000 1.374 46 F HN 1.009 nan 8.300 nan 0.000 0.477 47 G N -0.842 108.102 108.800 0.240 0.000 2.498 47 G HA2 0.482 4.445 3.960 0.004 0.000 0.312 47 G HA3 0.482 4.445 3.960 0.004 0.000 0.312 47 G C 0.273 175.226 174.900 0.089 0.000 1.230 47 G CA -0.195 44.988 45.100 0.139 0.000 0.968 47 G HN 0.772 nan 8.290 nan 0.000 0.481 48 T N -2.161 112.423 114.554 0.050 0.000 2.995 48 T HA 0.073 4.425 4.350 0.004 0.000 0.269 48 T C 1.468 176.133 174.700 -0.058 0.000 1.091 48 T CA 1.187 63.298 62.100 0.018 0.000 1.128 48 T CB -0.229 68.656 68.868 0.028 0.000 0.891 48 T HN 0.860 nan 8.240 nan 0.000 0.492 49 S N 1.687 117.314 115.700 -0.123 0.000 2.747 49 S HA 0.359 4.832 4.470 0.004 0.000 0.300 49 S C 0.445 174.878 174.600 -0.279 0.000 1.121 49 S CA -0.597 57.377 58.200 -0.376 0.000 0.995 49 S CB 1.022 63.739 63.200 -0.805 0.000 1.113 49 S HN 0.617 nan 8.310 nan 0.000 0.547 50 N N -1.002 117.455 118.700 -0.405 0.000 2.238 50 N HA 0.135 4.878 4.740 0.004 0.000 0.222 50 N C 0.435 175.877 175.510 -0.113 0.000 1.133 50 N CA -0.473 52.477 53.050 -0.167 0.000 0.854 50 N CB -0.274 38.147 38.487 -0.110 0.000 1.041 50 N HN 0.691 nan 8.380 nan 0.000 0.510 51 Y N 0.283 120.516 120.300 -0.111 0.000 2.384 51 Y HA -0.114 4.438 4.550 0.005 0.000 0.289 51 Y C 1.114 176.675 175.900 -0.565 0.000 1.152 51 Y CA 0.451 58.367 58.100 -0.307 0.000 1.258 51 Y CB 0.015 38.274 38.460 -0.335 0.000 0.979 51 Y HN 0.409 nan 8.280 nan 0.000 0.549 52 H N -1.470 117.597 119.070 -0.005 0.000 2.777 52 H HA 0.203 4.762 4.556 0.004 0.000 0.244 52 H C -0.237 175.102 175.328 0.018 0.000 1.185 52 H CA -0.232 55.767 56.048 -0.082 0.000 0.945 52 H CB 0.135 29.783 29.762 -0.190 0.000 1.994 52 H HN -0.085 nan 8.280 nan 0.000 0.638 53 V N 0.878 120.843 119.914 0.085 0.000 2.617 53 V HA 0.076 4.199 4.120 0.004 0.000 0.304 53 V C 1.523 177.660 176.094 0.073 0.000 1.040 53 V CA 1.857 64.205 62.300 0.080 0.000 1.149 53 V CB 0.815 32.666 31.823 0.046 0.000 0.914 53 V HN 0.903 nan 8.190 nan 0.000 0.487 54 G N 3.828 112.667 108.800 0.066 0.000 2.184 54 G HA2 -0.233 3.730 3.960 0.004 0.000 0.264 54 G HA3 -0.233 3.730 3.960 0.004 0.000 0.264 54 G C 0.069 175.015 174.900 0.076 0.000 0.975 54 G CA 0.355 45.483 45.100 0.047 0.000 0.642 54 G HN 0.701 nan 8.290 nan 0.000 0.536 55 E N 1.107 121.391 120.200 0.141 0.000 2.277 55 E HA 0.525 4.877 4.350 0.004 0.000 0.274 55 E C 0.833 177.574 176.600 0.234 0.000 1.022 55 E CA 0.045 56.570 56.400 0.208 0.000 0.853 55 E CB 1.144 31.026 29.700 0.304 0.000 1.086 55 E HN 0.473 nan 8.360 nan 0.000 0.397 56 S N 2.255 118.075 115.700 0.201 0.000 2.600 56 S HA 0.277 4.749 4.470 0.004 0.000 0.265 56 S C -2.313 172.384 174.600 0.163 0.000 1.325 56 S CA -1.351 56.939 58.200 0.151 0.000 1.002 56 S CB 0.288 63.548 63.200 0.100 0.000 0.921 56 S HN 0.185 nan 8.310 nan 0.000 0.554 57 P HA 0.122 nan 4.420 nan 0.000 0.270 57 P C -0.280 176.676 177.300 -0.573 0.000 1.223 57 P CA -0.364 62.574 63.100 -0.270 0.000 0.785 57 P CB 0.232 31.834 31.700 -0.163 0.000 0.923 58 D N 0.730 120.356 120.400 -1.290 0.000 2.583 58 D HA -0.176 4.467 4.640 0.004 0.000 0.232 58 D C 1.260 177.346 176.300 -0.356 0.000 1.128 58 D CA 0.635 54.068 54.000 -0.946 0.000 0.859 58 D CB 0.279 40.727 40.800 -0.586 0.000 1.169 58 D HN 0.522 nan 8.370 nan 0.000 0.481 59 H N 4.785 123.703 119.070 -0.253 0.000 2.457 59 H HA -0.127 4.432 4.556 0.004 0.000 0.297 59 H C 1.538 176.685 175.328 -0.302 0.000 1.092 59 H CA 1.368 57.294 56.048 -0.203 0.000 1.309 59 H CB 0.514 30.202 29.762 -0.123 0.000 1.382 59 H HN 0.458 nan 8.280 nan 0.000 0.535 60 R N -0.686 119.495 120.500 -0.532 0.000 2.115 60 R HA -0.056 4.287 4.340 0.004 0.000 0.226 60 R C 2.471 178.332 176.300 -0.732 0.000 1.100 60 R CA 1.487 57.077 56.100 -0.850 0.000 0.980 60 R CB -0.078 29.301 30.300 -1.534 0.000 0.875 60 R HN 0.193 nan 8.270 nan 0.000 0.445 61 T N 0.477 114.724 114.554 -0.512 0.000 2.777 61 T HA -0.070 4.282 4.350 0.004 0.000 0.266 61 T C 1.927 176.539 174.700 -0.147 0.000 1.040 61 T CA 1.142 63.183 62.100 -0.098 0.000 1.141 61 T CB -0.032 68.848 68.868 0.020 0.000 0.868 61 T HN -0.028 nan 8.240 nan 0.000 0.444 62 V N 1.457 121.233 119.914 -0.230 0.000 2.295 62 V HA -0.178 3.945 4.120 0.004 0.000 0.246 62 V C 2.694 178.639 176.094 -0.248 0.000 1.049 62 V CA 1.887 64.065 62.300 -0.203 0.000 1.024 62 V CB -0.831 30.874 31.823 -0.197 0.000 0.648 62 V HN 0.427 nan 8.190 nan 0.000 0.447 63 S N -0.085 115.375 115.700 -0.400 0.000 2.370 63 S HA -0.141 4.332 4.470 0.004 0.000 0.226 63 S C 1.925 176.388 174.600 -0.228 0.000 1.033 63 S CA 1.452 59.437 58.200 -0.360 0.000 1.011 63 S CB -0.288 62.637 63.200 -0.459 0.000 0.852 63 S HN 0.384 nan 8.310 nan 0.000 0.457 64 I N 1.220 121.680 120.570 -0.182 0.000 2.252 64 I HA -0.149 4.024 4.170 0.004 0.000 0.245 64 I C 2.467 178.537 176.117 -0.078 0.000 1.102 64 I CA 0.764 62.002 61.300 -0.103 0.000 1.385 64 I CB -1.574 36.435 38.000 0.015 0.000 1.064 64 I HN 0.351 nan 8.210 nan 0.000 0.414 65 C N 0.743 120.035 119.300 -0.013 0.000 2.413 65 C HA -0.191 4.271 4.460 0.004 0.000 0.277 65 C C 2.855 177.817 174.990 -0.047 0.000 1.228 65 C CA 0.839 59.884 59.018 0.044 0.000 1.731 65 C CB -0.872 26.887 27.740 0.032 0.000 2.042 65 C HN 0.431 nan 8.230 nan 0.000 0.468 66 K N 0.400 120.745 120.400 -0.092 0.000 2.044 66 K HA -0.233 4.089 4.320 0.004 0.000 0.210 66 K C 2.186 178.702 176.600 -0.140 0.000 1.049 66 K CA 1.725 57.948 56.287 -0.106 0.000 0.927 66 K CB -0.249 32.179 32.500 -0.119 0.000 0.713 66 K HN 0.562 nan 8.250 nan 0.000 0.443 67 Q N -0.987 118.693 119.800 -0.199 0.000 2.135 67 Q HA -0.186 4.157 4.340 0.004 0.000 0.204 67 Q C 1.127 176.880 176.000 -0.412 0.000 0.981 67 Q CA 1.671 57.291 55.803 -0.307 0.000 0.856 67 Q CB -0.067 28.434 28.738 -0.395 0.000 0.902 67 Q HN 0.535 nan 8.270 nan 0.000 0.425 68 H N -1.621 117.251 119.070 -0.330 0.000 2.517 68 H HA 0.223 4.781 4.556 0.004 0.000 0.282 68 H C 0.692 175.910 175.328 -0.184 0.000 1.023 68 H CA 0.399 56.255 56.048 -0.319 0.000 1.169 68 H CB 0.587 29.975 29.762 -0.623 0.000 1.454 68 H HN 0.397 nan 8.280 nan 0.000 0.556 69 G N 0.780 109.535 108.800 -0.075 0.000 2.221 69 G HA2 -0.274 3.689 3.960 0.004 0.000 0.265 69 G HA3 -0.274 3.689 3.960 0.004 0.000 0.265 69 G C -0.216 174.620 174.900 -0.107 0.000 1.041 69 G CA 0.421 45.488 45.100 -0.055 0.000 0.807 69 G HN 0.265 nan 8.290 nan 0.000 0.502 70 V N 1.017 120.850 119.914 -0.135 0.000 2.347 70 V HA 0.367 4.489 4.120 0.004 0.000 0.280 70 V C 0.886 176.945 176.094 -0.060 0.000 1.021 70 V CA -0.792 61.388 62.300 -0.201 0.000 0.847 70 V CB 1.629 33.358 31.823 -0.157 0.000 0.990 70 V HN 0.459 nan 8.190 nan 0.000 0.444 71 K N 5.613 126.005 120.400 -0.013 0.000 2.401 71 K HA 0.446 4.768 4.320 0.004 0.000 0.278 71 K C -0.861 175.735 176.600 -0.007 0.000 1.018 71 K CA -0.073 56.215 56.287 0.002 0.000 0.981 71 K CB 0.707 33.223 32.500 0.026 0.000 0.933 71 K HN 0.702 nan 8.250 nan 0.000 0.477 72 I N 3.591 124.156 120.570 -0.009 0.000 2.644 72 I HA 0.280 4.453 4.170 0.004 0.000 0.291 72 I C -1.976 174.146 176.117 0.009 0.000 1.180 72 I CA -0.603 60.692 61.300 -0.009 0.000 1.040 72 I CB 1.726 39.710 38.000 -0.028 0.000 1.255 72 I HN 0.785 nan 8.210 nan 0.000 0.422 73 N N 5.829 124.549 118.700 0.032 0.000 2.478 73 N HA 0.407 5.150 4.740 0.004 0.000 0.291 73 N C -1.962 173.614 175.510 0.111 0.000 1.090 73 N CA -0.388 52.692 53.050 0.050 0.000 0.911 73 N CB 1.563 40.068 38.487 0.030 0.000 1.546 73 N HN 0.834 nan 8.380 nan 0.000 0.500 74 H N 1.230 120.287 119.070 -0.022 0.000 3.068 74 H HA 0.401 4.960 4.556 0.004 0.000 0.342 74 H C -1.623 173.704 175.328 -0.001 0.000 1.284 74 H CA -0.493 55.537 56.048 -0.030 0.000 1.181 74 H CB 1.152 30.883 29.762 -0.052 0.000 1.898 74 H HN 0.212 nan 8.280 nan 0.000 0.540 75 K N 2.096 122.157 120.400 -0.566 0.000 2.426 75 K HA 0.400 4.723 4.320 0.004 0.000 0.254 75 K C -0.151 176.246 176.600 -0.339 0.000 0.936 75 K CA -0.401 55.728 56.287 -0.263 0.000 0.801 75 K CB 1.859 34.258 32.500 -0.170 0.000 1.139 75 K HN 0.868 nan 8.250 nan 0.000 0.424 76 G N 2.976 111.794 108.800 0.030 0.000 2.265 76 G HA2 0.017 3.980 3.960 0.004 0.000 0.240 76 G HA3 0.017 3.980 3.960 0.004 0.000 0.240 76 G C -0.201 174.746 174.900 0.079 0.000 1.270 76 G CA 0.199 45.391 45.100 0.152 0.000 0.901 76 G HN 0.626 nan 8.290 nan 0.000 0.507 77 K N 1.172 121.656 120.400 0.141 0.000 2.532 77 K HA 0.514 4.836 4.320 0.004 0.000 0.265 77 K C -0.908 175.867 176.600 0.291 0.000 0.948 77 K CA -1.028 55.361 56.287 0.171 0.000 0.842 77 K CB 1.822 34.401 32.500 0.132 0.000 1.392 77 K HN 0.460 nan 8.250 nan 0.000 0.436 78 Q N 2.632 122.591 119.800 0.266 0.000 2.235 78 Q HA 0.334 4.676 4.340 0.004 0.000 0.250 78 Q C -0.630 175.511 176.000 0.235 0.000 0.909 78 Q CA -0.859 55.073 55.803 0.214 0.000 0.910 78 Q CB 1.292 30.087 28.738 0.097 0.000 1.223 78 Q HN 0.726 nan 8.270 nan 0.000 0.432 79 I N 3.217 123.837 120.570 0.084 0.000 2.696 79 I HA 0.104 4.277 4.170 0.004 0.000 0.284 79 I C -0.653 175.519 176.117 0.091 0.000 1.129 79 I CA 0.086 61.310 61.300 -0.126 0.000 1.410 79 I CB 0.328 38.205 38.000 -0.204 0.000 1.399 79 I HN 0.600 nan 8.210 nan 0.000 0.579 80 K N 3.857 124.361 120.400 0.172 0.000 2.400 80 K HA 0.308 4.630 4.320 0.004 0.000 0.246 80 K C 0.721 177.366 176.600 0.076 0.000 0.995 80 K CA -0.380 55.904 56.287 -0.004 0.000 0.840 80 K CB 1.493 33.869 32.500 -0.206 0.000 1.293 80 K HN 0.706 nan 8.250 nan 0.000 0.445 81 T N -1.488 113.111 114.554 0.074 0.000 2.759 81 T HA -0.136 4.217 4.350 0.004 0.000 0.269 81 T C 1.390 176.197 174.700 0.177 0.000 1.042 81 T CA 1.231 63.421 62.100 0.150 0.000 1.140 81 T CB -0.036 68.826 68.868 -0.010 0.000 0.864 81 T HN 0.476 nan 8.240 nan 0.000 0.455 82 K N 0.310 120.698 120.400 -0.020 0.000 2.280 82 K HA -0.072 4.251 4.320 0.004 0.000 0.202 82 K C 2.107 178.696 176.600 -0.019 0.000 1.047 82 K CA 1.173 57.431 56.287 -0.047 0.000 0.942 82 K CB -0.284 32.140 32.500 -0.126 0.000 0.739 82 K HN 0.647 nan 8.250 nan 0.000 0.457 83 H N -1.123 117.973 119.070 0.044 0.000 2.491 83 H HA -0.075 4.483 4.556 0.004 0.000 0.290 83 H C 1.280 176.593 175.328 -0.026 0.000 1.050 83 H CA 0.890 56.927 56.048 -0.018 0.000 1.309 83 H CB 0.013 29.581 29.762 -0.323 0.000 1.392 83 H HN 0.116 nan 8.280 nan 0.000 0.554 84 F N 0.501 120.514 119.950 0.105 0.000 2.546 84 F HA -0.120 4.410 4.527 0.005 0.000 0.298 84 F C 1.563 177.392 175.800 0.050 0.000 1.120 84 F CA 0.777 58.818 58.000 0.068 0.000 1.456 84 F CB 0.213 39.221 39.000 0.014 0.000 1.088 84 F HN 0.215 nan 8.300 nan 0.000 0.572 85 D N -0.494 120.005 120.400 0.166 0.000 2.327 85 D HA -0.039 4.603 4.640 0.004 0.000 0.205 85 D C 1.917 178.232 176.300 0.025 0.000 0.989 85 D CA 0.602 54.651 54.000 0.081 0.000 0.873 85 D CB 0.031 40.861 40.800 0.050 0.000 0.955 85 D HN 0.326 nan 8.370 nan 0.000 0.515 86 E N 0.049 120.254 120.200 0.007 0.000 2.127 86 E HA -0.032 4.320 4.350 0.004 0.000 0.191 86 E C 0.332 176.770 176.600 -0.269 0.000 0.964 86 E CA 0.368 56.678 56.400 -0.149 0.000 0.832 86 E CB -0.247 29.313 29.700 -0.234 0.000 0.790 86 E HN 0.324 nan 8.360 nan 0.000 0.465 87 Y N 1.930 122.221 120.300 -0.015 0.000 2.310 87 Y HA 0.145 4.698 4.550 0.006 0.000 0.326 87 Y C 1.408 177.292 175.900 -0.027 0.000 1.151 87 Y CA -0.382 57.704 58.100 -0.023 0.000 1.195 87 Y CB 1.075 39.479 38.460 -0.093 0.000 1.210 87 Y HN -0.139 nan 8.280 nan 0.000 0.483 88 D N 1.432 121.923 120.400 0.152 0.000 2.194 88 D HA -0.107 4.535 4.640 0.004 0.000 0.204 88 D C -0.606 175.620 176.300 -0.124 0.000 0.964 88 D CA 1.487 55.491 54.000 0.008 0.000 0.846 88 D CB 0.233 41.060 40.800 0.044 0.000 0.962 88 D HN 0.400 nan 8.370 nan 0.000 0.490 89 Y N -0.096 120.257 120.300 0.088 0.000 2.391 89 Y HA 0.458 5.010 4.550 0.003 0.000 0.341 89 Y C -0.097 175.705 175.900 -0.163 0.000 0.965 89 Y CA -0.638 57.476 58.100 0.023 0.000 1.067 89 Y CB 2.011 40.506 38.460 0.057 0.000 1.199 89 Y HN -0.286 nan 8.280 nan 0.000 0.450 90 I N 5.509 126.059 120.570 -0.033 0.000 2.420 90 I HA 0.394 4.567 4.170 0.004 0.000 0.282 90 I C -0.955 175.081 176.117 -0.135 0.000 1.019 90 I CA -0.384 60.775 61.300 -0.236 0.000 1.130 90 I CB 0.993 38.787 38.000 -0.344 0.000 1.262 90 I HN 0.489 nan 8.210 nan 0.000 0.454 91 I N 5.605 126.011 120.570 -0.274 0.000 2.330 91 I HA 0.421 4.594 4.170 0.004 0.000 0.289 91 I C 0.813 176.890 176.117 -0.067 0.000 1.001 91 I CA -0.389 60.815 61.300 -0.160 0.000 1.193 91 I CB 1.614 39.347 38.000 -0.444 0.000 1.345 91 I HN 0.529 nan 8.210 nan 0.000 0.461 92 G N 5.361 114.196 108.800 0.058 0.000 2.504 92 G HA2 0.379 4.341 3.960 0.004 0.000 0.288 92 G HA3 0.379 4.341 3.960 0.004 0.000 0.288 92 G C 0.625 175.622 174.900 0.163 0.000 1.182 92 G CA -0.535 44.620 45.100 0.092 0.000 0.894 92 G HN 0.465 nan 8.290 nan 0.000 0.521 93 M N 0.074 119.767 119.600 0.154 0.000 2.429 93 M HA 0.175 4.658 4.480 0.004 0.000 0.265 93 M C 0.409 176.811 176.300 0.170 0.000 1.120 93 M CA 0.792 56.209 55.300 0.194 0.000 1.173 93 M CB -0.778 31.913 32.600 0.152 0.000 1.343 93 M HN 0.728 nan 8.290 nan 0.000 0.464 94 D N -1.316 119.162 120.400 0.130 0.000 2.566 94 D HA 0.216 4.858 4.640 0.004 0.000 0.254 94 D C 0.508 176.864 176.300 0.092 0.000 1.090 94 D CA -0.470 53.597 54.000 0.111 0.000 1.034 94 D CB 0.857 41.721 40.800 0.106 0.000 1.434 94 D HN -0.219 nan 8.370 nan 0.000 0.509 95 E N -0.114 120.133 120.200 0.078 0.000 2.150 95 E HA -0.139 4.214 4.350 0.004 0.000 0.193 95 E C 1.892 178.530 176.600 0.063 0.000 0.985 95 E CA 1.626 58.065 56.400 0.064 0.000 0.814 95 E CB -0.363 29.368 29.700 0.052 0.000 0.752 95 E HN 0.600 nan 8.360 nan 0.000 0.466 96 S N 1.068 116.808 115.700 0.068 0.000 2.399 96 S HA -0.170 4.303 4.470 0.004 0.000 0.231 96 S C 1.670 176.311 174.600 0.069 0.000 1.022 96 S CA 1.364 59.604 58.200 0.066 0.000 0.983 96 S CB -0.575 62.669 63.200 0.072 0.000 0.803 96 S HN 0.281 nan 8.310 nan 0.000 0.480 97 N N 1.658 120.404 118.700 0.077 0.000 2.084 97 N HA -0.002 4.741 4.740 0.004 0.000 0.190 97 N C 1.581 177.137 175.510 0.076 0.000 1.030 97 N CA 1.444 54.541 53.050 0.078 0.000 0.849 97 N CB -0.321 38.217 38.487 0.084 0.000 1.012 97 N HN 0.263 nan 8.380 nan 0.000 0.423 98 I N 1.779 122.394 120.570 0.075 0.000 2.208 98 I HA -0.279 3.894 4.170 0.004 0.000 0.245 98 I C 2.227 178.380 176.117 0.061 0.000 1.097 98 I CA 1.197 62.540 61.300 0.072 0.000 1.363 98 I CB -1.532 36.507 38.000 0.064 0.000 1.051 98 I HN 0.361 nan 8.210 nan 0.000 0.413 99 N N 1.329 120.059 118.700 0.051 0.000 2.069 99 N HA -0.233 4.510 4.740 0.004 0.000 0.191 99 N C 1.534 177.065 175.510 0.035 0.000 1.031 99 N CA 1.575 54.648 53.050 0.038 0.000 0.852 99 N CB -0.035 38.474 38.487 0.036 0.000 1.018 99 N HN 0.358 nan 8.380 nan 0.000 0.423 100 N N 1.000 119.727 118.700 0.046 0.000 2.188 100 N HA -0.068 4.675 4.740 0.004 0.000 0.184 100 N C 2.002 177.545 175.510 0.056 0.000 1.018 100 N CA 0.558 53.633 53.050 0.042 0.000 0.858 100 N CB -0.347 38.170 38.487 0.049 0.000 0.989 100 N HN 0.337 nan 8.380 nan 0.000 0.426 101 L N 1.127 122.407 121.223 0.096 0.000 2.046 101 L HA -0.117 4.226 4.340 0.004 0.000 0.208 101 L C 2.161 179.077 176.870 0.077 0.000 1.077 101 L CA 1.175 56.123 54.840 0.180 0.000 0.747 101 L CB -0.218 41.974 42.059 0.222 0.000 0.896 101 L HN 0.091 nan 8.230 nan 0.000 0.432 102 K N -0.048 120.374 120.400 0.037 0.000 2.148 102 K HA -0.144 4.179 4.320 0.004 0.000 0.204 102 K C 2.070 178.627 176.600 -0.071 0.000 1.050 102 K CA 0.988 57.264 56.287 -0.017 0.000 0.942 102 K CB 0.023 32.525 32.500 0.003 0.000 0.724 102 K HN 0.202 nan 8.250 nan 0.000 0.446 103 K N 0.735 121.104 120.400 -0.052 0.000 2.217 103 K HA -0.051 4.272 4.320 0.004 0.000 0.202 103 K C 1.996 178.527 176.600 -0.116 0.000 1.051 103 K CA 0.999 57.247 56.287 -0.065 0.000 0.952 103 K CB 0.099 32.579 32.500 -0.033 0.000 0.736 103 K HN 0.289 nan 8.250 nan 0.000 0.453 104 I N -2.019 118.452 120.570 -0.165 0.000 3.854 104 I HA 0.035 4.207 4.170 0.004 0.000 0.312 104 I C 0.639 176.417 176.117 -0.565 0.000 1.273 104 I CA -0.339 60.808 61.300 -0.254 0.000 1.298 104 I CB 0.159 38.075 38.000 -0.141 0.000 1.071 104 I HN -0.116 nan 8.210 nan 0.000 0.428 105 Q N 3.816 123.131 119.800 -0.808 0.000 2.247 105 Q HA 0.209 4.552 4.340 0.004 0.000 0.288 105 Q C -2.181 173.499 176.000 -0.534 0.000 1.079 105 Q CA -1.468 53.638 55.803 -1.161 0.000 0.932 105 Q CB 0.360 28.683 28.738 -0.691 0.000 1.133 105 Q HN 0.230 nan 8.270 nan 0.000 0.377 106 P HA 0.001 nan 4.420 nan 0.000 0.271 106 P C -0.975 176.247 177.300 -0.131 0.000 1.216 106 P CA -0.082 62.898 63.100 -0.200 0.000 0.776 106 P CB 0.631 32.255 31.700 -0.126 0.000 0.881 107 E N 1.572 121.715 120.200 -0.094 0.000 2.413 107 E HA 0.152 4.504 4.350 0.004 0.000 0.263 107 E C 1.510 178.087 176.600 -0.039 0.000 1.015 107 E CA 1.136 57.499 56.400 -0.061 0.000 0.916 107 E CB -0.007 29.664 29.700 -0.049 0.000 0.947 107 E HN 0.810 nan 8.360 nan 0.000 0.440 108 G N 2.480 111.266 108.800 -0.024 0.000 2.212 108 G HA2 -0.338 3.624 3.960 0.004 0.000 0.266 108 G HA3 -0.338 3.624 3.960 0.004 0.000 0.266 108 G C 0.421 175.324 174.900 0.004 0.000 0.978 108 G CA 0.632 45.725 45.100 -0.011 0.000 0.632 108 G HN 0.676 nan 8.290 nan 0.000 0.537 109 S N 0.080 115.789 115.700 0.014 0.000 2.585 109 S HA 0.458 4.931 4.470 0.004 0.000 0.273 109 S C 1.439 176.081 174.600 0.069 0.000 1.339 109 S CA 0.541 58.774 58.200 0.056 0.000 1.028 109 S CB 1.729 64.993 63.200 0.106 0.000 0.906 109 S HN 0.926 nan 8.310 nan 0.000 0.528 110 K N 1.690 122.128 120.400 0.065 0.000 2.097 110 K HA 0.010 4.332 4.320 0.004 0.000 0.206 110 K C 0.857 177.479 176.600 0.037 0.000 1.049 110 K CA 0.972 57.281 56.287 0.037 0.000 0.933 110 K CB -0.663 31.849 32.500 0.019 0.000 0.717 110 K HN 0.772 nan 8.250 nan 0.000 0.442 111 A N 2.137 125.012 122.820 0.092 0.000 2.565 111 A HA -0.030 4.293 4.320 0.004 0.000 0.237 111 A C -0.362 177.257 177.584 0.057 0.000 1.053 111 A CA 0.089 52.168 52.037 0.070 0.000 0.755 111 A CB 0.037 19.085 19.000 0.080 0.000 0.980 111 A HN 0.467 nan 8.150 nan 0.000 0.506 112 K N 3.265 123.649 120.400 -0.027 0.000 2.264 112 K HA 0.454 4.777 4.320 0.004 0.000 0.277 112 K C -1.071 175.575 176.600 0.078 0.000 1.067 112 K CA -0.481 55.801 56.287 -0.009 0.000 0.900 112 K CB 0.725 33.151 32.500 -0.124 0.000 1.124 112 K HN 0.430 nan 8.250 nan 0.000 0.469 113 V N 5.320 125.301 119.914 0.111 0.000 2.488 113 V HA 0.156 4.278 4.120 0.004 0.000 0.277 113 V C -0.168 176.003 176.094 0.128 0.000 1.046 113 V CA -0.378 61.999 62.300 0.129 0.000 0.986 113 V CB 0.394 32.312 31.823 0.159 0.000 0.989 113 V HN 0.890 nan 8.190 nan 0.000 0.475 114 C N 5.263 124.661 119.300 0.165 0.000 3.080 114 C HA 0.657 5.120 4.460 0.004 0.000 0.307 114 C C -0.360 174.748 174.990 0.197 0.000 1.311 114 C CA -1.023 58.109 59.018 0.191 0.000 1.533 114 C CB 1.559 29.527 27.740 0.379 0.000 1.970 114 C HN 0.726 nan 8.230 nan 0.000 0.467 115 L N 1.254 122.580 121.223 0.171 0.000 2.307 115 L HA 0.430 4.773 4.340 0.004 0.000 0.282 115 L C 0.551 177.631 176.870 0.350 0.000 1.051 115 L CA -0.437 54.515 54.840 0.186 0.000 0.804 115 L CB 0.356 42.467 42.059 0.088 0.000 1.197 115 L HN 0.798 nan 8.230 nan 0.000 0.431 116 F N 2.921 122.992 119.950 0.202 0.000 2.126 116 F HA -0.131 4.399 4.527 0.005 0.000 0.299 116 F C 1.826 177.579 175.800 -0.078 0.000 1.096 116 F CA 0.963 59.132 58.000 0.281 0.000 1.255 116 F CB 0.256 39.438 39.000 0.304 0.000 0.997 116 F HN 0.777 nan 8.300 nan 0.000 0.479 117 G N -0.499 108.129 108.800 -0.287 0.000 2.586 117 G HA2 -0.255 3.707 3.960 0.004 0.000 0.215 117 G HA3 -0.255 3.707 3.960 0.004 0.000 0.215 117 G C 0.958 175.584 174.900 -0.456 0.000 1.128 117 G CA 0.750 45.306 45.100 -0.906 0.000 0.774 117 G HN 0.288 nan 8.290 nan 0.000 0.543 118 D N -0.284 120.001 120.400 -0.191 0.000 2.263 118 D HA -0.056 4.586 4.640 0.004 0.000 0.208 118 D C 1.506 177.569 176.300 -0.395 0.000 0.971 118 D CA 0.459 54.273 54.000 -0.310 0.000 0.867 118 D CB -0.059 40.450 40.800 -0.485 0.000 0.929 118 D HN 0.547 nan 8.370 nan 0.000 0.492 119 W N 1.192 122.407 121.300 -0.141 0.000 3.388 119 W HA 0.129 4.792 4.660 0.005 0.000 0.324 119 W C 0.785 177.313 176.519 0.015 0.000 1.250 119 W CA -0.727 56.607 57.345 -0.019 0.000 1.809 119 W CB -0.464 29.071 29.460 0.125 0.000 1.083 119 W HN -0.133 nan 8.180 nan 0.000 0.685 120 N N 0.850 119.551 118.700 0.003 0.000 2.479 120 N HA -0.058 4.685 4.740 0.004 0.000 0.257 120 N C 1.351 176.996 175.510 0.224 0.000 1.232 120 N CA 0.919 54.103 53.050 0.223 0.000 0.920 120 N CB 1.298 39.832 38.487 0.078 0.000 1.105 120 N HN -0.050 nan 8.380 nan 0.000 0.444 121 T N -0.980 113.772 114.554 0.331 0.000 3.054 121 T HA 0.049 4.402 4.350 0.004 0.000 0.259 121 T C 0.273 175.056 174.700 0.139 0.000 1.092 121 T CA 0.057 62.293 62.100 0.227 0.000 1.121 121 T CB -0.108 68.934 68.868 0.289 0.000 0.912 121 T HN 0.649 nan 8.240 nan 0.000 0.489 122 N N 2.312 121.087 118.700 0.124 0.000 2.776 122 N HA -0.128 4.615 4.740 0.004 0.000 0.249 122 N C -0.323 175.223 175.510 0.060 0.000 1.111 122 N CA 1.190 54.282 53.050 0.070 0.000 0.711 122 N CB -1.591 36.925 38.487 0.049 0.000 1.065 122 N HN 0.835 nan 8.380 nan 0.000 0.556 123 D N -0.869 119.575 120.400 0.073 0.000 2.336 123 D HA 0.282 4.925 4.640 0.004 0.000 0.228 123 D C 1.418 177.738 176.300 0.034 0.000 1.120 123 D CA 0.659 54.697 54.000 0.064 0.000 0.839 123 D CB -0.356 40.503 40.800 0.099 0.000 0.932 123 D HN 0.467 nan 8.370 nan 0.000 0.509 124 G N -0.321 108.487 108.800 0.013 0.000 2.179 124 G HA2 -0.387 3.576 3.960 0.004 0.000 0.260 124 G HA3 -0.387 3.576 3.960 0.004 0.000 0.260 124 G C 1.213 176.094 174.900 -0.031 0.000 0.977 124 G CA 0.718 45.819 45.100 0.001 0.000 0.641 124 G HN 0.387 nan 8.290 nan 0.000 0.533 125 T N -0.511 113.987 114.554 -0.094 0.000 2.708 125 T HA 0.246 4.598 4.350 0.004 0.000 0.266 125 T C 1.297 175.876 174.700 -0.202 0.000 1.037 125 T CA 2.046 64.048 62.100 -0.163 0.000 1.146 125 T CB -0.207 68.490 68.868 -0.286 0.000 0.865 125 T HN 1.608 nan 8.240 nan 0.000 0.435 126 V N -1.231 118.499 119.914 -0.307 0.000 3.114 126 V HA 0.557 4.680 4.120 0.004 0.000 0.308 126 V C -1.226 174.871 176.094 0.004 0.000 1.168 126 V CA -1.532 60.664 62.300 -0.173 0.000 1.015 126 V CB 2.136 33.661 31.823 -0.496 0.000 1.050 126 V HN 0.165 nan 8.190 nan 0.000 0.433 127 Q N 0.641 120.540 119.800 0.164 0.000 2.368 127 Q HA 0.345 4.688 4.340 0.004 0.000 0.237 127 Q C 0.722 176.880 176.000 0.263 0.000 0.987 127 Q CA -0.008 55.910 55.803 0.190 0.000 0.896 127 Q CB 1.162 30.035 28.738 0.226 0.000 1.241 127 Q HN 0.847 nan 8.270 nan 0.000 0.485 128 T N 0.328 115.001 114.554 0.199 0.000 2.812 128 T HA 0.002 4.355 4.350 0.004 0.000 0.264 128 T C 0.942 175.748 174.700 0.176 0.000 1.042 128 T CA 0.687 62.880 62.100 0.155 0.000 1.140 128 T CB 0.162 69.051 68.868 0.036 0.000 0.870 128 T HN 0.358 nan 8.240 nan 0.000 0.445 129 I N 2.125 122.794 120.570 0.165 0.000 2.441 129 I HA 0.251 4.424 4.170 0.004 0.000 0.287 129 I C 0.051 176.288 176.117 0.201 0.000 1.049 129 I CA -0.604 60.794 61.300 0.163 0.000 1.381 129 I CB 0.563 38.636 38.000 0.122 0.000 1.409 129 I HN 0.174 nan 8.210 nan 0.000 0.523 130 I N 6.521 127.214 120.570 0.205 0.000 2.282 130 I HA 0.144 4.316 4.170 0.004 0.000 0.290 130 I C 0.648 176.843 176.117 0.130 0.000 1.090 130 I CA -0.320 61.082 61.300 0.170 0.000 1.231 130 I CB 0.172 38.290 38.000 0.196 0.000 1.434 130 I HN 0.503 nan 8.210 nan 0.000 0.487 131 E N 4.336 124.611 120.200 0.124 0.000 2.338 131 E HA 0.020 4.373 4.350 0.004 0.000 0.272 131 E C -0.305 176.333 176.600 0.063 0.000 1.029 131 E CA -0.553 55.907 56.400 0.101 0.000 0.872 131 E CB 0.842 30.605 29.700 0.105 0.000 1.015 131 E HN 0.360 nan 8.360 nan 0.000 0.417 132 D N 3.973 124.422 120.400 0.081 0.000 2.451 132 D HA -0.040 4.603 4.640 0.004 0.000 0.254 132 D C -1.464 174.860 176.300 0.040 0.000 1.204 132 D CA -1.341 52.706 54.000 0.077 0.000 0.896 132 D CB 0.797 41.691 40.800 0.156 0.000 1.136 132 D HN 0.200 nan 8.370 nan 0.000 0.499 133 P HA 0.015 nan 4.420 nan 0.000 0.255 133 P C 1.457 178.684 177.300 -0.122 0.000 1.248 133 P CA -0.139 62.769 63.100 -0.319 0.000 0.807 133 P CB 0.017 31.097 31.700 -1.035 0.000 1.150 134 W N 0.931 122.181 121.300 -0.084 0.000 2.304 134 W HA -0.233 4.429 4.660 0.004 0.000 0.315 134 W C 1.730 178.294 176.519 0.075 0.000 1.233 134 W CA 1.696 59.094 57.345 0.088 0.000 1.261 134 W CB -1.044 28.448 29.460 0.054 0.000 1.150 134 W HN -0.094 nan 8.180 nan 0.000 0.494 135 Y N -0.456 119.959 120.300 0.191 0.000 2.561 135 Y HA 0.115 4.668 4.550 0.004 0.000 0.291 135 Y C 2.094 177.983 175.900 -0.019 0.000 1.141 135 Y CA 0.548 58.656 58.100 0.014 0.000 1.303 135 Y CB -0.630 37.916 38.460 0.143 0.000 1.015 135 Y HN -0.082 nan 8.280 nan 0.000 0.547 136 G N -0.265 108.633 108.800 0.162 0.000 2.666 136 G HA2 0.284 4.247 3.960 0.004 0.000 0.207 136 G HA3 0.284 4.247 3.960 0.004 0.000 0.207 136 G C -0.894 174.086 174.900 0.133 0.000 1.481 136 G CA 0.039 45.215 45.100 0.127 0.000 1.071 136 G HN 0.242 nan 8.290 nan 0.000 0.572 137 D N -2.593 117.903 120.400 0.160 0.000 2.714 137 D HA 0.316 4.959 4.640 0.004 0.000 0.278 137 D C 1.106 177.570 176.300 0.273 0.000 1.102 137 D CA -0.893 53.203 54.000 0.160 0.000 1.108 137 D CB 0.792 41.639 40.800 0.079 0.000 1.444 137 D HN 0.200 nan 8.370 nan 0.000 0.568 138 I N -0.124 120.538 120.570 0.153 0.000 2.315 138 I HA -0.290 3.882 4.170 0.004 0.000 0.251 138 I C 1.925 178.167 176.117 0.208 0.000 1.125 138 I CA 1.853 63.236 61.300 0.139 0.000 1.392 138 I CB -0.396 37.603 38.000 -0.002 0.000 1.065 138 I HN 0.380 nan 8.210 nan 0.000 0.424 139 Q N -0.399 119.492 119.800 0.152 0.000 2.224 139 Q HA -0.185 4.158 4.340 0.004 0.000 0.203 139 Q C 1.594 177.700 176.000 0.176 0.000 0.970 139 Q CA 1.479 57.362 55.803 0.134 0.000 0.865 139 Q CB -0.236 28.547 28.738 0.074 0.000 0.922 139 Q HN 0.580 nan 8.270 nan 0.000 0.445 140 D N 0.057 120.568 120.400 0.186 0.000 2.183 140 D HA -0.085 4.558 4.640 0.004 0.000 0.203 140 D C 1.510 177.887 176.300 0.128 0.000 0.969 140 D CA 0.897 54.976 54.000 0.133 0.000 0.842 140 D CB -0.044 40.784 40.800 0.047 0.000 0.957 140 D HN 0.191 nan 8.370 nan 0.000 0.484 141 F N 1.204 121.211 119.950 0.097 0.000 2.206 141 F HA -0.077 4.452 4.527 0.004 0.000 0.298 141 F C 2.476 178.343 175.800 0.110 0.000 1.090 141 F CA 0.725 58.775 58.000 0.084 0.000 1.323 141 F CB -0.154 38.869 39.000 0.037 0.000 1.028 141 F HN -0.136 nan 8.300 nan 0.000 0.492 142 E N -0.288 120.091 120.200 0.299 0.000 2.077 142 E HA -0.280 4.073 4.350 0.004 0.000 0.193 142 E C 2.073 178.814 176.600 0.234 0.000 0.989 142 E CA 1.405 57.943 56.400 0.231 0.000 0.800 142 E CB -0.771 29.031 29.700 0.170 0.000 0.746 142 E HN 0.460 nan 8.360 nan 0.000 0.452 143 Y N 1.008 121.362 120.300 0.090 0.000 2.224 143 Y HA -0.137 4.416 4.550 0.005 0.000 0.289 143 Y C 1.737 177.642 175.900 0.009 0.000 1.146 143 Y CA 1.879 60.001 58.100 0.037 0.000 1.182 143 Y CB -0.343 38.125 38.460 0.014 0.000 0.983 143 Y HN 0.112 nan 8.280 nan 0.000 0.524 144 N N -0.196 118.497 118.700 -0.012 0.000 2.120 144 N HA -0.226 4.517 4.740 0.004 0.000 0.188 144 N C 1.808 177.222 175.510 -0.159 0.000 1.024 144 N CA 1.542 54.524 53.050 -0.114 0.000 0.852 144 N CB -1.034 37.428 38.487 -0.041 0.000 1.003 144 N HN 0.452 nan 8.380 nan 0.000 0.424 145 F N 2.118 121.969 119.950 -0.165 0.000 2.095 145 F HA -0.215 4.314 4.527 0.004 0.000 0.298 145 F C 2.376 177.991 175.800 -0.307 0.000 1.104 145 F CA 1.646 59.511 58.000 -0.225 0.000 1.232 145 F CB -0.081 38.776 39.000 -0.239 0.000 0.987 145 F HN -0.044 nan 8.300 nan 0.000 0.475 146 K N -0.037 120.314 120.400 -0.082 0.000 2.032 146 K HA -0.247 4.076 4.320 0.004 0.000 0.209 146 K C 2.102 178.431 176.600 -0.453 0.000 1.048 146 K CA 1.987 58.158 56.287 -0.194 0.000 0.927 146 K CB -0.256 32.152 32.500 -0.154 0.000 0.712 146 K HN 0.435 nan 8.250 nan 0.000 0.441 147 Q N 0.315 119.716 119.800 -0.665 0.000 2.020 147 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 147 Q C 2.254 177.659 176.000 -0.993 0.000 0.982 147 Q CA 1.832 57.074 55.803 -0.936 0.000 0.838 147 Q CB -0.163 28.112 28.738 -0.773 0.000 0.899 147 Q HN 0.371 nan 8.270 nan 0.000 0.423 148 I N 0.382 120.594 120.570 -0.597 0.000 2.226 148 I HA -0.277 3.895 4.170 0.004 0.000 0.245 148 I C 2.241 178.089 176.117 -0.447 0.000 1.100 148 I CA 1.204 62.254 61.300 -0.416 0.000 1.374 148 I CB -0.346 37.493 38.000 -0.267 0.000 1.057 148 I HN 0.230 nan 8.210 nan 0.000 0.413 149 T N -0.259 113.977 114.554 -0.531 0.000 2.746 149 T HA -0.253 4.100 4.350 0.004 0.000 0.267 149 T C 1.762 176.298 174.700 -0.272 0.000 1.039 149 T CA 1.516 63.370 62.100 -0.410 0.000 1.142 149 T CB -0.449 68.156 68.868 -0.438 0.000 0.866 149 T HN 0.334 nan 8.240 nan 0.000 0.444 150 Y N 0.864 120.891 120.300 -0.455 0.000 2.114 150 Y HA -0.142 4.411 4.550 0.005 0.000 0.284 150 Y C 1.928 177.680 175.900 -0.246 0.000 1.143 150 Y CA 1.466 59.347 58.100 -0.364 0.000 1.135 150 Y CB -0.499 37.669 38.460 -0.486 0.000 0.980 150 Y HN 0.269 nan 8.280 nan 0.000 0.499 151 F N -1.318 118.526 119.950 -0.177 0.000 2.234 151 F HA -0.218 4.311 4.527 0.004 0.000 0.299 151 F C 2.513 178.121 175.800 -0.320 0.000 1.087 151 F CA 0.648 58.409 58.000 -0.399 0.000 1.340 151 F CB -0.452 37.849 39.000 -1.165 0.000 1.031 151 F HN -0.038 nan 8.300 nan 0.000 0.500 152 S N 0.450 116.112 115.700 -0.064 0.000 2.356 152 S HA -0.189 4.283 4.470 0.004 0.000 0.223 152 S C 1.838 176.512 174.600 0.124 0.000 1.032 152 S CA 1.278 59.640 58.200 0.269 0.000 1.005 152 S CB -0.248 63.048 63.200 0.161 0.000 0.867 152 S HN 0.327 nan 8.310 nan 0.000 0.449 153 K N 0.782 121.162 120.400 -0.034 0.000 2.097 153 K HA -0.044 4.279 4.320 0.004 0.000 0.206 153 K C 2.471 179.064 176.600 -0.012 0.000 1.049 153 K CA 0.962 57.209 56.287 -0.066 0.000 0.933 153 K CB -0.097 32.309 32.500 -0.158 0.000 0.717 153 K HN 0.236 nan 8.250 nan 0.000 0.442 154 Q N 0.071 119.872 119.800 0.001 0.000 2.084 154 Q HA -0.154 4.189 4.340 0.004 0.000 0.202 154 Q C 2.026 178.128 176.000 0.170 0.000 0.978 154 Q CA 1.366 57.232 55.803 0.106 0.000 0.844 154 Q CB -0.380 28.498 28.738 0.233 0.000 0.898 154 Q HN 0.333 nan 8.270 nan 0.000 0.426 155 F N 1.317 121.199 119.950 -0.113 0.000 2.095 155 F HA -0.220 4.309 4.527 0.003 0.000 0.298 155 F C 2.070 177.829 175.800 -0.069 0.000 1.104 155 F CA 1.188 58.934 58.000 -0.422 0.000 1.232 155 F CB -0.147 38.567 39.000 -0.477 0.000 0.987 155 F HN -0.027 nan 8.300 nan 0.000 0.475 156 L N 0.654 122.090 121.223 0.355 0.000 2.083 156 L HA -0.247 4.096 4.340 0.004 0.000 0.209 156 L C 2.511 179.436 176.870 0.093 0.000 1.083 156 L CA 2.027 57.020 54.840 0.254 0.000 0.752 156 L CB -0.868 41.274 42.059 0.140 0.000 0.899 156 L HN 0.240 nan 8.230 nan 0.000 0.433 157 K N 0.325 120.763 120.400 0.063 0.000 2.155 157 K HA -0.142 4.180 4.320 0.004 0.000 0.203 157 K C 1.941 178.565 176.600 0.040 0.000 1.052 157 K CA 1.166 57.477 56.287 0.040 0.000 0.948 157 K CB 0.026 32.544 32.500 0.030 0.000 0.728 157 K HN 0.097 nan 8.250 nan 0.000 0.448 158 K N 0.153 120.586 120.400 0.054 0.000 2.211 158 K HA 0.066 4.389 4.320 0.004 0.000 0.201 158 K C 1.719 178.328 176.600 0.015 0.000 1.052 158 K CA 0.766 57.101 56.287 0.080 0.000 0.973 158 K CB 0.393 33.037 32.500 0.240 0.000 0.766 158 K HN 0.102 nan 8.250 nan 0.000 0.466 159 E N 0.214 120.325 120.200 -0.147 0.000 2.340 159 E HA 0.103 4.455 4.350 0.004 0.000 0.194 159 E C 0.596 177.141 176.600 -0.092 0.000 0.996 159 E CA 0.320 56.593 56.400 -0.212 0.000 0.869 159 E CB 0.289 29.488 29.700 -0.835 0.000 0.835 159 E HN 0.217 nan 8.360 nan 0.000 0.493 160 L N 0.000 121.189 121.223 -0.056 0.000 2.949 160 L HA 0.000 4.343 4.340 0.004 0.000 0.249 160 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 160 L CB 0.000 42.061 42.059 0.004 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502