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 2b6e_1_H DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVIN 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.725 176.870 -0.242 0.000 1.165 2 L CA 0.000 54.607 54.840 -0.388 0.000 0.813 2 L CB 0.000 41.645 42.059 -0.689 0.000 0.961 3 W N 2.956 124.350 121.300 0.155 0.000 2.223 3 W HA 0.279 4.939 4.660 0.000 0.000 0.334 3 W C 1.275 177.870 176.519 0.127 0.000 1.334 3 W CA -0.438 57.017 57.345 0.184 0.000 1.246 3 W CB 0.389 30.034 29.460 0.308 0.000 1.184 3 W HN -0.088 nan 8.180 nan 0.000 0.563 4 K N 2.176 122.795 120.400 0.366 0.000 2.276 4 K HA 0.118 4.438 4.320 0.000 0.000 0.198 4 K C 0.385 177.100 176.600 0.193 0.000 1.052 4 K CA 0.600 57.015 56.287 0.214 0.000 0.984 4 K CB 0.072 32.669 32.500 0.161 0.000 0.836 4 K HN 0.421 nan 8.250 nan 0.000 0.490 5 K N 1.433 121.973 120.400 0.234 0.000 2.090 5 K HA 0.168 4.488 4.320 0.000 0.000 0.249 5 K C 0.140 176.861 176.600 0.201 0.000 0.995 5 K CA -0.296 56.096 56.287 0.175 0.000 0.914 5 K CB 1.128 33.708 32.500 0.133 0.000 1.057 5 K HN 0.017 nan 8.250 nan 0.000 0.462 6 T N -0.550 114.066 114.554 0.104 0.000 2.875 6 T HA 0.635 4.985 4.350 0.000 0.000 0.284 6 T C -0.373 174.351 174.700 0.041 0.000 0.995 6 T CA -0.682 61.414 62.100 -0.007 0.000 1.060 6 T CB 0.073 68.923 68.868 -0.030 0.000 0.967 6 T HN 0.535 nan 8.240 nan 0.000 0.476 7 F N -1.110 118.723 119.950 -0.194 0.000 2.817 7 F HA 0.781 5.308 4.527 0.001 0.000 0.317 7 F C -1.071 174.558 175.800 -0.285 0.000 1.168 7 F CA -0.942 56.902 58.000 -0.260 0.000 0.911 7 F CB 1.108 39.880 39.000 -0.380 0.000 1.337 7 F HN 0.859 nan 8.300 nan 0.000 0.464 8 T N -0.795 113.762 114.554 0.006 0.000 2.933 8 T HA 0.460 4.811 4.350 0.000 0.000 0.305 8 T C 0.233 174.954 174.700 0.036 0.000 1.092 8 T CA -0.870 61.202 62.100 -0.048 0.000 1.008 8 T CB 1.675 70.523 68.868 -0.034 0.000 1.102 8 T HN 0.915 nan 8.240 nan 0.000 0.469 9 L N 0.931 122.185 121.223 0.052 0.000 2.081 9 L HA -0.107 4.233 4.340 0.000 0.000 0.212 9 L C 2.908 179.788 176.870 0.017 0.000 1.080 9 L CA 1.951 56.821 54.840 0.049 0.000 0.754 9 L CB -0.430 41.709 42.059 0.132 0.000 0.893 9 L HN 0.907 nan 8.230 nan 0.000 0.433 10 E N 0.608 120.821 120.200 0.023 0.000 2.051 10 E HA -0.243 4.107 4.350 0.000 0.000 0.192 10 E C 1.862 178.456 176.600 -0.009 0.000 0.991 10 E CA 1.725 58.130 56.400 0.008 0.000 0.799 10 E CB -0.025 29.681 29.700 0.010 0.000 0.748 10 E HN 0.577 nan 8.360 nan 0.000 0.449 11 N N -0.004 118.689 118.700 -0.012 0.000 2.188 11 N HA -0.108 4.632 4.740 0.000 0.000 0.184 11 N C 2.052 177.534 175.510 -0.047 0.000 1.018 11 N CA 0.645 53.680 53.050 -0.024 0.000 0.858 11 N CB -0.000 38.477 38.487 -0.017 0.000 0.989 11 N HN 0.149 nan 8.380 nan 0.000 0.426 12 L N 1.161 122.343 121.223 -0.068 0.000 2.012 12 L HA -0.184 4.156 4.340 0.000 0.000 0.210 12 L C 1.988 178.803 176.870 -0.092 0.000 1.073 12 L CA 0.991 55.756 54.840 -0.124 0.000 0.748 12 L CB -0.519 41.419 42.059 -0.200 0.000 0.891 12 L HN 0.266 nan 8.230 nan 0.000 0.431 13 N N -0.160 118.504 118.700 -0.061 0.000 2.166 13 N HA -0.233 4.508 4.740 0.000 0.000 0.186 13 N C 1.899 177.387 175.510 -0.037 0.000 1.019 13 N CA 1.254 54.279 53.050 -0.043 0.000 0.856 13 N CB -0.134 38.340 38.487 -0.022 0.000 0.993 13 N HN 0.334 nan 8.380 nan 0.000 0.426 14 Q N 1.309 121.088 119.800 -0.034 0.000 2.050 14 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 14 Q C 2.022 178.001 176.000 -0.036 0.000 0.980 14 Q CA 1.083 56.870 55.803 -0.028 0.000 0.840 14 Q CB -0.519 28.204 28.738 -0.025 0.000 0.898 14 Q HN 0.284 nan 8.270 nan 0.000 0.424 15 L N -0.350 120.844 121.223 -0.049 0.000 2.046 15 L HA -0.128 4.213 4.340 0.000 0.000 0.208 15 L C 1.834 178.671 176.870 -0.055 0.000 1.077 15 L CA 1.836 56.642 54.840 -0.057 0.000 0.747 15 L CB -0.688 41.323 42.059 -0.079 0.000 0.896 15 L HN 0.424 nan 8.230 nan 0.000 0.432 16 C N -0.064 119.202 119.300 -0.058 0.000 2.576 16 C HA 0.179 4.639 4.460 0.000 0.000 0.267 16 C C 1.606 176.578 174.990 -0.031 0.000 1.364 16 C CA 0.073 59.061 59.018 -0.050 0.000 1.723 16 C CB -2.068 25.637 27.740 -0.058 0.000 1.778 16 C HN 0.684 nan 8.230 nan 0.000 0.572 17 S N 1.122 116.806 115.700 -0.026 0.000 2.584 17 S HA 0.198 4.668 4.470 0.000 0.000 0.270 17 S C 0.253 174.847 174.600 -0.011 0.000 1.346 17 S CA -0.083 58.109 58.200 -0.013 0.000 1.018 17 S CB -0.044 63.148 63.200 -0.012 0.000 0.899 17 S HN 0.536 nan 8.310 nan 0.000 0.542 18 N N -0.154 118.546 118.700 -0.001 0.000 2.727 18 N HA -0.172 4.568 4.740 0.000 0.000 0.249 18 N C -0.317 175.185 175.510 -0.013 0.000 1.048 18 N CA 1.209 54.258 53.050 -0.003 0.000 0.714 18 N CB -1.577 36.904 38.487 -0.010 0.000 0.959 18 N HN 1.011 nan 8.380 nan 0.000 0.544 19 S N -3.090 112.608 115.700 -0.004 0.000 2.819 19 S HA 0.846 5.316 4.470 0.000 0.000 0.299 19 S C 1.094 175.698 174.600 0.007 0.000 1.192 19 S CA -0.424 57.765 58.200 -0.017 0.000 0.847 19 S CB 1.132 64.318 63.200 -0.023 0.000 1.224 19 S HN 0.179 nan 8.310 nan 0.000 0.537 20 A N 0.501 123.317 122.820 -0.007 0.000 2.019 20 A HA 0.085 4.405 4.320 0.000 0.000 0.219 20 A C 1.993 179.614 177.584 0.063 0.000 1.164 20 A CA 1.865 53.920 52.037 0.030 0.000 0.644 20 A CB -1.369 17.630 19.000 -0.001 0.000 0.805 20 A HN 0.849 nan 8.150 nan 0.000 0.449 21 V N 0.903 120.830 119.914 0.022 0.000 2.237 21 V HA -0.268 3.852 4.120 0.000 0.000 0.245 21 V C 2.970 179.077 176.094 0.022 0.000 1.046 21 V CA 2.501 64.806 62.300 0.010 0.000 1.007 21 V CB -1.216 30.597 31.823 -0.017 0.000 0.638 21 V HN 0.784 nan 8.190 nan 0.000 0.445 22 S N -0.423 115.294 115.700 0.027 0.000 2.423 22 S HA -0.271 4.199 4.470 0.000 0.000 0.231 22 S C 1.903 176.533 174.600 0.049 0.000 1.014 22 S CA 1.638 59.854 58.200 0.026 0.000 0.965 22 S CB -0.746 62.467 63.200 0.021 0.000 0.785 22 S HN 0.756 nan 8.310 nan 0.000 0.495 23 H N 1.491 120.547 119.070 -0.023 0.000 2.421 23 H HA 0.200 4.756 4.556 0.000 0.000 0.298 23 H C 1.263 176.577 175.328 -0.022 0.000 1.087 23 H CA 1.417 57.451 56.048 -0.023 0.000 1.330 23 H CB -0.261 29.485 29.762 -0.027 0.000 1.388 23 H HN 0.400 nan 8.280 nan 0.000 0.526 24 L N -0.702 120.506 121.223 -0.026 0.000 2.741 24 L HA 0.256 4.596 4.340 0.000 0.000 0.237 24 L C 1.424 178.260 176.870 -0.057 0.000 1.178 24 L CA 0.300 55.095 54.840 -0.074 0.000 0.973 24 L CB 0.266 42.314 42.059 -0.019 0.000 1.255 24 L HN 0.519 nan 8.230 nan 0.000 0.498 25 G N 1.013 109.782 108.800 -0.051 0.000 2.187 25 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 25 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 25 G C 0.341 175.231 174.900 -0.017 0.000 1.000 25 G CA 0.055 45.135 45.100 -0.034 0.000 0.718 25 G HN 0.374 nan 8.290 nan 0.000 0.519 26 I N 0.426 120.989 120.570 -0.011 0.000 2.556 26 I HA 0.317 4.487 4.170 0.000 0.000 0.284 26 I C 0.620 176.733 176.117 -0.006 0.000 1.114 26 I CA 0.249 61.545 61.300 -0.006 0.000 1.418 26 I CB 1.125 39.121 38.000 -0.007 0.000 1.394 26 I HN 0.247 nan 8.210 nan 0.000 0.552 27 E N 6.767 126.967 120.200 0.001 0.000 2.246 27 E HA 0.306 4.656 4.350 0.000 0.000 0.266 27 E C -1.022 175.585 176.600 0.011 0.000 0.880 27 E CA -0.896 55.507 56.400 0.004 0.000 0.762 27 E CB 1.438 31.145 29.700 0.012 0.000 1.180 27 E HN 0.366 nan 8.360 nan 0.000 0.416 28 I N 4.876 125.443 120.570 -0.004 0.000 2.471 28 I HA -0.047 4.123 4.170 0.000 0.000 0.294 28 I C 1.527 177.674 176.117 0.049 0.000 1.123 28 I CA 0.502 61.801 61.300 -0.002 0.000 1.336 28 I CB -0.448 37.515 38.000 -0.062 0.000 1.430 28 I HN 0.547 nan 8.210 nan 0.000 0.533 29 S N 4.664 120.416 115.700 0.087 0.000 2.388 29 S HA 0.369 4.839 4.470 0.000 0.000 0.223 29 S C 0.829 175.537 174.600 0.180 0.000 1.034 29 S CA 0.420 58.691 58.200 0.120 0.000 0.963 29 S CB 0.354 63.624 63.200 0.116 0.000 0.827 29 S HN 0.761 nan 8.310 nan 0.000 0.481 30 A N 0.299 123.272 122.820 0.254 0.000 2.540 30 A HA 0.702 5.022 4.320 0.000 0.000 0.291 30 A C -1.468 176.338 177.584 0.370 0.000 1.083 30 A CA -0.840 51.388 52.037 0.319 0.000 0.650 30 A CB 0.419 19.608 19.000 0.314 0.000 1.292 30 A HN 1.006 nan 8.150 nan 0.000 0.435 31 F N -2.252 117.596 119.950 -0.170 0.000 2.741 31 F HA 0.913 5.441 4.527 0.000 0.000 0.313 31 F C 0.026 175.152 175.800 -1.124 0.000 1.153 31 F CA -0.325 57.305 58.000 -0.616 0.000 0.931 31 F CB 0.824 39.717 39.000 -0.178 0.000 1.335 31 F HN 1.322 nan 8.300 nan 0.000 0.460 32 G N -0.224 107.680 108.800 -1.493 0.000 3.135 32 G HA2 0.363 4.323 3.960 0.000 0.000 0.278 32 G HA3 0.363 4.323 3.960 0.000 0.000 0.278 32 G C -0.382 174.349 174.900 -0.281 0.000 1.302 32 G CA -0.144 44.285 45.100 -1.118 0.000 0.880 32 G HN 0.962 nan 8.290 nan 0.000 0.574 33 E N -0.564 119.548 120.200 -0.148 0.000 2.153 33 E HA -0.126 4.224 4.350 0.000 0.000 0.194 33 E C 0.423 176.885 176.600 -0.231 0.000 0.988 33 E CA 1.720 58.084 56.400 -0.059 0.000 0.811 33 E CB 0.160 29.855 29.700 -0.009 0.000 0.746 33 E HN 0.480 nan 8.360 nan 0.000 0.466 34 D N -1.056 119.252 120.400 -0.153 0.000 2.914 34 D HA 0.026 4.666 4.640 0.000 0.000 0.349 34 D C -0.612 175.783 176.300 0.157 0.000 1.540 34 D CA -0.503 53.372 54.000 -0.208 0.000 0.778 34 D CB -0.738 40.005 40.800 -0.095 0.000 1.213 34 D HN 0.261 nan 8.370 nan 0.000 0.451 35 W N -0.107 121.383 121.300 0.317 0.000 3.275 35 W HA 0.681 5.342 4.660 0.000 0.000 0.306 35 W C -2.395 174.517 176.519 0.656 0.000 1.259 35 W CA -1.257 56.358 57.345 0.450 0.000 1.194 35 W CB 0.647 30.267 29.460 0.267 0.000 1.375 35 W HN -0.125 nan 8.180 nan 0.000 0.564 36 I N 1.521 122.570 120.570 0.798 0.000 2.722 36 I HA 0.415 4.585 4.170 0.000 0.000 0.295 36 I C -0.979 175.428 176.117 0.483 0.000 1.161 36 I CA -0.426 61.177 61.300 0.505 0.000 1.032 36 I CB 2.606 40.690 38.000 0.141 0.000 1.244 36 I HN 0.586 nan 8.210 nan 0.000 0.421 37 E N 5.003 125.464 120.200 0.436 0.000 2.320 37 E HA 0.852 5.202 4.350 0.000 0.000 0.264 37 E C -1.359 175.342 176.600 0.167 0.000 0.923 37 E CA -1.172 55.410 56.400 0.304 0.000 0.796 37 E CB 2.311 32.217 29.700 0.343 0.000 1.262 37 E HN 0.627 nan 8.360 nan 0.000 0.428 38 A N 0.821 123.709 122.820 0.113 0.000 2.520 38 A HA 0.626 4.946 4.320 0.000 0.000 0.298 38 A C -0.439 177.180 177.584 0.058 0.000 1.051 38 A CA -0.707 51.368 52.037 0.063 0.000 0.690 38 A CB 1.472 20.486 19.000 0.023 0.000 1.281 38 A HN 0.582 nan 8.150 nan 0.000 0.402 42 V N 2.095 121.990 119.914 -0.031 0.000 2.259 42 V HA 0.454 4.574 4.120 0.000 0.000 0.267 42 V C -0.037 176.012 176.094 -0.075 0.000 1.051 42 V CA 0.185 62.460 62.300 -0.041 0.000 0.830 42 V CB 0.186 31.991 31.823 -0.031 0.000 1.080 42 V HN 0.873 nan 8.190 nan 0.000 0.467 43 D N 0.127 120.472 120.400 -0.093 0.000 2.895 43 D HA 0.239 4.879 4.640 0.000 0.000 0.320 43 D C 0.974 177.177 176.300 -0.162 0.000 1.249 43 D CA -0.676 53.223 54.000 -0.168 0.000 0.997 43 D CB 0.495 41.224 40.800 -0.118 0.000 1.430 43 D HN 0.056 nan 8.370 nan 0.000 0.558 44 H N -0.509 118.538 119.070 -0.038 0.000 2.518 44 H HA -0.009 4.547 4.556 0.000 0.000 0.294 44 H C 1.344 176.634 175.328 -0.064 0.000 1.083 44 H CA 1.196 57.216 56.048 -0.047 0.000 1.264 44 H CB 0.119 29.855 29.762 -0.043 0.000 1.370 44 H HN 0.297 nan 8.280 nan 0.000 0.560 45 R N 0.222 120.730 120.500 0.014 0.000 2.161 45 R HA 0.012 4.352 4.340 0.000 0.000 0.213 45 R C 1.032 177.291 176.300 -0.069 0.000 1.055 45 R CA 1.018 57.082 56.100 -0.059 0.000 0.996 45 R CB 0.409 30.644 30.300 -0.109 0.000 0.901 45 R HN 0.276 nan 8.270 nan 0.000 0.456 49 P HA -0.067 nan 4.420 nan 0.000 0.239 49 P C 0.343 177.484 177.300 -0.264 0.000 1.184 49 P CA 1.123 63.995 63.100 -0.380 0.000 0.760 49 P CB 0.097 31.592 31.700 -0.341 0.000 0.884 50 F N -0.086 119.872 119.950 0.013 0.000 2.710 50 F HA 0.355 4.882 4.527 0.000 0.000 0.298 50 F C 1.932 177.730 175.800 -0.003 0.000 1.137 50 F CA 0.347 58.346 58.000 -0.000 0.000 1.444 50 F CB -1.138 37.852 39.000 -0.017 0.000 1.111 50 F HN 0.092 nan 8.300 nan 0.000 0.580 51 G N 0.543 109.393 108.800 0.084 0.000 2.134 51 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 51 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 51 G C -0.113 174.806 174.900 0.031 0.000 0.993 51 G CA -0.083 45.040 45.100 0.039 0.000 0.669 51 G HN 0.569 nan 8.290 nan 0.000 0.519 52 V N -2.337 117.611 119.914 0.056 0.000 3.001 52 V HA 0.892 5.012 4.120 0.000 0.000 0.314 52 V C 0.639 176.745 176.094 0.019 0.000 1.099 52 V CA -1.540 60.784 62.300 0.040 0.000 0.989 52 V CB 1.922 33.786 31.823 0.069 0.000 1.040 52 V HN 1.014 nan 8.190 nan 0.000 0.434 53 L N 3.177 124.403 121.223 0.005 0.000 2.559 53 L HA 0.209 4.549 4.340 0.000 0.000 0.274 53 L C 0.450 177.326 176.870 0.011 0.000 1.205 53 L CA 0.753 55.597 54.840 0.008 0.000 0.907 53 L CB -0.437 41.623 42.059 0.000 0.000 1.153 53 L HN 0.996 nan 8.230 nan 0.000 0.490 54 H N 4.407 123.440 119.070 -0.061 0.000 3.026 54 H HA 0.078 4.634 4.556 0.000 0.000 0.289 54 H C 1.131 176.388 175.328 -0.118 0.000 1.022 54 H CA 0.763 56.767 56.048 -0.073 0.000 1.477 54 H CB 1.162 30.887 29.762 -0.062 0.000 1.510 54 H HN 0.884 nan 8.280 nan 0.000 0.535 55 G N 3.731 112.378 108.800 -0.255 0.000 2.442 55 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 55 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 55 G C 1.672 176.567 174.900 -0.009 0.000 1.141 55 G CA 0.577 45.388 45.100 -0.481 0.000 0.763 55 G HN 0.703 nan 8.290 nan 0.000 0.554 56 G N 0.353 109.349 108.800 0.325 0.000 2.402 56 G HA2 -0.117 3.844 3.960 0.000 0.000 0.216 56 G HA3 -0.117 3.844 3.960 0.000 0.000 0.216 56 G C 1.750 176.765 174.900 0.193 0.000 1.162 56 G CA 1.141 46.439 45.100 0.330 0.000 0.777 56 G HN 0.325 nan 8.290 nan 0.000 0.539 57 V N 1.161 121.175 119.914 0.168 0.000 2.407 57 V HA -0.171 3.950 4.120 0.000 0.000 0.248 57 V C 3.064 179.196 176.094 0.063 0.000 1.055 57 V CA 2.066 64.382 62.300 0.028 0.000 1.049 57 V CB -0.486 31.318 31.823 -0.031 0.000 0.662 57 V HN 0.340 nan 8.190 nan 0.000 0.455 58 S N 0.092 115.848 115.700 0.093 0.000 2.383 58 S HA -0.166 4.305 4.470 0.000 0.000 0.229 58 S C 2.005 176.672 174.600 0.111 0.000 1.030 58 S CA 1.539 59.795 58.200 0.094 0.000 1.002 58 S CB -0.221 63.045 63.200 0.110 0.000 0.829 58 S HN 0.436 nan 8.310 nan 0.000 0.467 59 V N 1.895 121.895 119.914 0.144 0.000 2.427 59 V HA -0.149 3.971 4.120 0.000 0.000 0.248 59 V C 2.613 178.750 176.094 0.071 0.000 1.051 59 V CA 1.477 63.849 62.300 0.119 0.000 1.048 59 V CB -1.258 30.647 31.823 0.136 0.000 0.666 59 V HN 0.529 nan 8.190 nan 0.000 0.456 60 A N 0.217 123.071 122.820 0.058 0.000 1.908 60 A HA -0.219 4.101 4.320 0.000 0.000 0.218 60 A C 2.182 179.778 177.584 0.020 0.000 1.181 60 A CA 2.205 54.259 52.037 0.029 0.000 0.627 60 A CB -0.566 18.442 19.000 0.014 0.000 0.818 60 A HN 0.470 nan 8.150 nan 0.000 0.445 61 L N -0.257 120.983 121.223 0.028 0.000 2.017 61 L HA -0.041 4.299 4.340 0.000 0.000 0.208 61 L C 2.659 179.541 176.870 0.021 0.000 1.073 61 L CA 2.286 57.139 54.840 0.021 0.000 0.745 61 L CB -0.900 41.177 42.059 0.031 0.000 0.894 61 L HN 0.335 nan 8.230 nan 0.000 0.432 62 A N -0.753 122.090 122.820 0.039 0.000 1.883 62 A HA -0.303 4.018 4.320 0.000 0.000 0.217 62 A C 2.353 179.946 177.584 0.016 0.000 1.186 62 A CA 2.043 54.105 52.037 0.042 0.000 0.624 62 A CB -0.853 18.184 19.000 0.062 0.000 0.822 62 A HN 0.628 nan 8.150 nan 0.000 0.444 63 E N -1.124 119.083 120.200 0.012 0.000 2.150 63 E HA -0.123 4.227 4.350 0.000 0.000 0.193 63 E C 1.990 178.560 176.600 -0.050 0.000 0.985 63 E CA 1.399 57.792 56.400 -0.011 0.000 0.814 63 E CB -0.089 29.611 29.700 0.000 0.000 0.752 63 E HN 0.615 nan 8.360 nan 0.000 0.466 64 T N 1.161 115.689 114.554 -0.042 0.000 2.614 64 T HA -0.191 4.159 4.350 0.000 0.000 0.263 64 T C 1.815 176.451 174.700 -0.107 0.000 1.055 64 T CA 1.354 63.414 62.100 -0.066 0.000 1.162 64 T CB -0.299 68.542 68.868 -0.045 0.000 0.863 64 T HN 0.148 nan 8.240 nan 0.000 0.414 65 I N 1.389 121.908 120.570 -0.085 0.000 2.361 65 I HA -0.002 4.168 4.170 0.000 0.000 0.251 65 I C 2.367 178.365 176.117 -0.198 0.000 1.133 65 I CA 1.136 62.370 61.300 -0.110 0.000 1.413 65 I CB -0.829 37.154 38.000 -0.028 0.000 1.073 65 I HN 0.275 nan 8.210 nan 0.000 0.424 66 G N -1.040 107.651 108.800 -0.181 0.000 2.402 66 G HA2 -0.193 3.768 3.960 0.000 0.000 0.216 66 G HA3 -0.193 3.768 3.960 0.000 0.000 0.216 66 G C 1.681 176.268 174.900 -0.522 0.000 1.162 66 G CA 0.820 45.724 45.100 -0.325 0.000 0.777 66 G HN 0.450 nan 8.290 nan 0.000 0.539 67 S N 0.300 115.820 115.700 -0.301 0.000 2.368 67 S HA -0.074 4.397 4.470 0.000 0.000 0.224 67 S C 2.154 176.575 174.600 -0.298 0.000 1.029 67 S CA 0.985 59.031 58.200 -0.257 0.000 0.988 67 S CB -0.260 62.854 63.200 -0.144 0.000 0.838 67 S HN 0.239 nan 8.310 nan 0.000 0.462 68 L N 2.143 123.186 121.223 -0.301 0.000 2.017 68 L HA -0.023 4.317 4.340 0.000 0.000 0.208 68 L C 2.383 179.002 176.870 -0.417 0.000 1.073 68 L CA 1.934 56.579 54.840 -0.325 0.000 0.745 68 L CB -1.115 40.756 42.059 -0.313 0.000 0.894 68 L HN 0.244 nan 8.230 nan 0.000 0.432 69 A N -0.502 122.005 122.820 -0.522 0.000 1.883 69 A HA -0.130 4.190 4.320 0.000 0.000 0.217 69 A C 2.361 179.693 177.584 -0.420 0.000 1.186 69 A CA 1.777 53.485 52.037 -0.549 0.000 0.624 69 A CB -1.680 16.771 19.000 -0.915 0.000 0.822 69 A HN 0.547 nan 8.150 nan 0.000 0.444 70 G N -0.026 108.373 108.800 -0.668 0.000 2.446 70 G HA2 -0.246 3.715 3.960 0.000 0.000 0.217 70 G HA3 -0.246 3.715 3.960 0.000 0.000 0.217 70 G C 1.983 176.932 174.900 0.080 0.000 1.168 70 G CA 1.969 47.028 45.100 -0.069 0.000 0.771 70 G HN 0.911 nan 8.290 nan 0.000 0.551 71 S N 0.574 116.242 115.700 -0.054 0.000 2.399 71 S HA 0.047 4.518 4.470 0.000 0.000 0.231 71 S C 2.234 176.836 174.600 0.005 0.000 1.022 71 S CA 0.881 59.066 58.200 -0.025 0.000 0.983 71 S CB -0.355 62.793 63.200 -0.087 0.000 0.803 71 S HN 0.273 nan 8.310 nan 0.000 0.480 72 L N 0.382 121.585 121.223 -0.033 0.000 2.551 72 L HA 0.064 4.405 4.340 0.000 0.000 0.228 72 L C 1.499 178.569 176.870 0.334 0.000 1.153 72 L CA 0.230 55.079 54.840 0.015 0.000 0.851 72 L CB -0.489 41.342 42.059 -0.380 0.000 0.959 72 L HN 0.470 nan 8.230 nan 0.000 0.451 73 C N -0.352 119.158 119.300 0.349 0.000 2.855 73 C HA 0.324 4.784 4.460 0.000 0.000 0.279 73 C C 0.956 176.072 174.990 0.209 0.000 1.270 73 C CA -0.602 58.621 59.018 0.343 0.000 1.702 73 C CB -0.893 27.087 27.740 0.401 0.000 1.949 73 C HN 0.194 nan 8.230 nan 0.000 0.618 74 L N 0.587 121.907 121.223 0.162 0.000 2.322 74 L HA 0.424 4.764 4.340 0.000 0.000 0.269 74 L C 0.241 177.165 176.870 0.090 0.000 1.012 74 L CA -0.407 54.498 54.840 0.109 0.000 0.815 74 L CB 1.168 43.278 42.059 0.086 0.000 1.295 74 L HN 0.167 nan 8.230 nan 0.000 0.438 75 E N 0.574 120.816 120.200 0.069 0.000 2.376 75 E HA 0.113 4.464 4.350 0.000 0.000 0.254 75 E C -0.666 175.960 176.600 0.043 0.000 1.213 75 E CA -0.763 55.671 56.400 0.057 0.000 0.945 75 E CB 0.586 30.313 29.700 0.046 0.000 1.057 75 E HN 0.367 nan 8.360 nan 0.000 0.479 76 E N -0.095 120.126 120.200 0.035 0.000 2.392 76 E HA 0.120 4.470 4.350 0.000 0.000 0.264 76 E C 0.741 177.353 176.600 0.020 0.000 1.024 76 E CA 0.712 57.126 56.400 0.024 0.000 0.903 76 E CB 0.918 30.630 29.700 0.020 0.000 0.963 76 E HN 0.827 nan 8.360 nan 0.000 0.432 77 G N 2.780 111.589 108.800 0.014 0.000 2.258 77 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 77 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 77 G C 0.191 175.099 174.900 0.014 0.000 1.006 77 G CA 0.145 45.252 45.100 0.012 0.000 0.620 77 G HN 0.397 nan 8.290 nan 0.000 0.511 78 K N 0.563 120.975 120.400 0.019 0.000 2.207 78 K HA 0.693 5.013 4.320 0.000 0.000 0.255 78 K C -0.459 176.153 176.600 0.020 0.000 0.941 78 K CA -0.093 56.207 56.287 0.022 0.000 0.825 78 K CB 2.215 34.735 32.500 0.033 0.000 1.119 78 K HN 0.129 nan 8.250 nan 0.000 0.430 79 T N 0.046 114.610 114.554 0.017 0.000 2.838 79 T HA 0.548 4.899 4.350 0.000 0.000 0.292 79 T C -1.289 173.421 174.700 0.016 0.000 1.113 79 T CA -0.741 61.364 62.100 0.008 0.000 1.008 79 T CB 1.335 70.199 68.868 -0.007 0.000 1.259 79 T HN 0.352 nan 8.240 nan 0.000 0.520 80 V N 0.290 120.208 119.914 0.007 0.000 2.850 80 V HA 0.968 5.088 4.120 0.000 0.000 0.315 80 V C -0.829 175.267 176.094 0.004 0.000 1.064 80 V CA -0.672 61.639 62.300 0.018 0.000 0.979 80 V CB 1.490 33.326 31.823 0.023 0.000 1.039 80 V HN 0.667 nan 8.190 nan 0.000 0.452 81 V N 1.819 121.743 119.914 0.016 0.000 2.577 81 V HA 0.698 4.818 4.120 0.000 0.000 0.303 81 V C 0.788 176.893 176.094 0.018 0.000 1.042 81 V CA -0.025 62.281 62.300 0.010 0.000 0.872 81 V CB 1.670 33.500 31.823 0.012 0.000 0.998 81 V HN 1.306 nan 8.190 nan 0.000 0.423 82 G N 2.905 111.711 108.800 0.010 0.000 2.334 82 G HA2 0.368 4.328 3.960 0.000 0.000 0.261 82 G HA3 0.368 4.328 3.960 0.000 0.000 0.261 82 G C 0.401 175.316 174.900 0.024 0.000 1.257 82 G CA -0.059 45.052 45.100 0.018 0.000 0.935 82 G HN 0.543 nan 8.290 nan 0.000 0.480 83 L N 1.600 122.844 121.223 0.035 0.000 2.189 83 L HA 0.297 4.637 4.340 0.000 0.000 0.199 83 L C 0.978 177.866 176.870 0.030 0.000 1.074 83 L CA 1.646 56.505 54.840 0.032 0.000 0.783 83 L CB -0.333 41.749 42.059 0.037 0.000 0.955 83 L HN 0.845 nan 8.230 nan 0.000 0.460 84 D N -2.595 117.827 120.400 0.037 0.000 2.622 84 D HA 0.485 5.125 4.640 0.000 0.000 0.255 84 D C -0.884 175.441 176.300 0.042 0.000 1.246 84 D CA -0.422 53.599 54.000 0.034 0.000 0.795 84 D CB 1.825 42.643 40.800 0.030 0.000 1.369 84 D HN -0.030 nan 8.370 nan 0.000 0.425 85 I N 0.105 120.697 120.570 0.037 0.000 2.918 85 I HA 0.611 4.781 4.170 0.000 0.000 0.301 85 I C -2.138 173.998 176.117 0.031 0.000 1.312 85 I CA -0.665 60.660 61.300 0.041 0.000 1.007 85 I CB 2.023 40.049 38.000 0.043 0.000 1.281 85 I HN 0.801 nan 8.210 nan 0.000 0.440 86 N N 5.067 123.782 118.700 0.026 0.000 2.525 86 N HA 0.925 5.665 4.740 0.000 0.000 0.270 86 N C -1.645 173.858 175.510 -0.012 0.000 1.321 86 N CA -0.538 52.514 53.050 0.004 0.000 0.797 86 N CB 2.284 40.772 38.487 0.001 0.000 1.529 86 N HN 0.823 nan 8.380 nan 0.000 0.491 87 A N 0.426 123.209 122.820 -0.062 0.000 2.594 87 A HA 0.664 4.985 4.320 0.000 0.000 0.296 87 A C -1.860 175.574 177.584 -0.251 0.000 1.061 87 A CA -0.840 51.129 52.037 -0.114 0.000 0.689 87 A CB 0.968 19.918 19.000 -0.083 0.000 1.280 87 A HN 0.741 nan 8.150 nan 0.000 0.406 88 N N 0.491 119.061 118.700 -0.216 0.000 2.372 88 N HA 0.555 5.296 4.740 0.000 0.000 0.285 88 N C -1.323 174.062 175.510 -0.207 0.000 1.008 88 N CA -0.358 52.556 53.050 -0.228 0.000 0.880 88 N CB 1.077 39.511 38.487 -0.088 0.000 1.239 88 N HN 0.708 nan 8.380 nan 0.000 0.484 89 H N 1.864 120.944 119.070 0.018 0.000 2.652 89 H HA 0.224 4.781 4.556 0.000 0.000 0.298 89 H C 0.711 176.046 175.328 0.011 0.000 1.076 89 H CA -0.461 55.598 56.048 0.017 0.000 1.360 89 H CB 1.224 30.995 29.762 0.015 0.000 1.421 89 H HN 0.419 nan 8.280 nan 0.000 0.464 90 L N 2.875 124.166 121.223 0.113 0.000 2.249 90 L HA 0.188 4.529 4.340 0.000 0.000 0.207 90 L C 0.629 177.530 176.870 0.052 0.000 1.090 90 L CA 0.534 55.412 54.840 0.062 0.000 0.802 90 L CB 0.015 42.099 42.059 0.041 0.000 0.947 90 L HN 0.556 nan 8.230 nan 0.000 0.453 91 R N -0.707 119.827 120.500 0.057 0.000 2.664 91 R HA 0.465 4.805 4.340 0.000 0.000 0.266 91 R C -3.050 173.267 176.300 0.028 0.000 1.046 91 R CA -1.480 54.641 56.100 0.035 0.000 0.885 91 R CB 0.293 30.607 30.300 0.024 0.000 1.254 91 R HN -0.309 nan 8.270 nan 0.000 0.465 92 P HA 0.208 nan 4.420 nan 0.000 0.275 92 P C -0.797 176.508 177.300 0.008 0.000 1.228 92 P CA -0.477 62.628 63.100 0.008 0.000 0.786 92 P CB 1.358 33.062 31.700 0.006 0.000 0.927 93 V N 3.981 123.898 119.914 0.005 0.000 2.588 93 V HA 0.425 4.545 4.120 0.000 0.000 0.304 93 V C 1.162 177.255 176.094 -0.001 0.000 1.042 93 V CA -0.557 61.745 62.300 0.004 0.000 0.877 93 V CB 1.831 33.657 31.823 0.005 0.000 0.996 93 V HN 0.684 nan 8.190 nan 0.000 0.425 94 R N 1.506 122.003 120.500 -0.005 0.000 2.549 94 R HA 0.392 4.732 4.340 0.000 0.000 0.361 94 R C -0.006 176.279 176.300 -0.025 0.000 0.969 94 R CA 0.059 56.151 56.100 -0.013 0.000 1.158 94 R CB 0.931 31.228 30.300 -0.005 0.000 1.456 94 R HN 0.687 nan 8.270 nan 0.000 0.540 95 S N -1.110 114.578 115.700 -0.020 0.000 2.552 95 S HA 0.679 5.149 4.470 0.000 0.000 0.272 95 S C 0.126 174.716 174.600 -0.016 0.000 1.150 95 S CA -0.188 57.998 58.200 -0.023 0.000 0.849 95 S CB 1.993 65.182 63.200 -0.018 0.000 1.113 95 S HN 0.592 nan 8.310 nan 0.000 0.458 96 G N 1.629 110.418 108.800 -0.018 0.000 2.642 96 G HA2 -0.037 3.924 3.960 0.000 0.000 0.231 96 G HA3 -0.037 3.924 3.960 0.000 0.000 0.231 96 G C -0.715 174.180 174.900 -0.009 0.000 1.338 96 G CA -0.010 45.084 45.100 -0.010 0.000 0.883 96 G HN 1.521 nan 8.290 nan 0.000 0.570 97 K N -1.184 119.215 120.400 -0.001 0.000 2.208 97 K HA 0.810 5.130 4.320 0.000 0.000 0.247 97 K C 0.114 176.719 176.600 0.009 0.000 0.953 97 K CA -0.568 55.720 56.287 0.003 0.000 0.837 97 K CB 2.447 34.951 32.500 0.008 0.000 1.131 97 K HN 1.518 nan 8.250 nan 0.000 0.431 98 V N -1.517 118.405 119.914 0.013 0.000 2.732 98 V HA 0.580 4.700 4.120 0.000 0.000 0.310 98 V C -0.734 175.377 176.094 0.028 0.000 1.053 98 V CA -0.544 61.768 62.300 0.020 0.000 0.957 98 V CB 1.613 33.449 31.823 0.023 0.000 1.018 98 V HN 0.858 nan 8.190 nan 0.000 0.452 99 T N 3.386 117.959 114.554 0.032 0.000 2.809 99 T HA 0.759 5.110 4.350 0.000 0.000 0.284 99 T C -0.078 174.651 174.700 0.049 0.000 0.992 99 T CA 0.037 62.163 62.100 0.043 0.000 0.957 99 T CB 1.294 70.186 68.868 0.040 0.000 0.942 99 T HN 1.319 nan 8.240 nan 0.000 0.439 100 A N 3.693 126.551 122.820 0.063 0.000 2.260 100 A HA 0.714 5.034 4.320 0.000 0.000 0.314 100 A C 0.088 177.735 177.584 0.106 0.000 1.257 100 A CA -0.736 51.344 52.037 0.073 0.000 0.871 100 A CB 0.540 19.578 19.000 0.064 0.000 1.166 100 A HN 0.780 nan 8.150 nan 0.000 0.522 101 R N 2.522 123.089 120.500 0.111 0.000 2.343 101 R HA 0.614 4.954 4.340 0.000 0.000 0.320 101 R C -0.541 175.886 176.300 0.212 0.000 0.956 101 R CA -0.257 55.945 56.100 0.170 0.000 0.836 101 R CB 1.252 31.601 30.300 0.083 0.000 1.151 101 R HN 0.797 nan 8.270 nan 0.000 0.450 102 A N 3.171 126.170 122.820 0.297 0.000 2.276 102 A HA 0.483 4.803 4.320 0.000 0.000 0.316 102 A C -0.549 177.376 177.584 0.568 0.000 1.229 102 A CA -0.536 51.720 52.037 0.365 0.000 0.851 102 A CB 1.056 20.185 19.000 0.216 0.000 1.165 102 A HN 0.780 nan 8.150 nan 0.000 0.513 103 T N 1.113 115.990 114.554 0.538 0.000 2.893 103 T HA 0.762 5.112 4.350 0.000 0.000 0.293 103 T C -3.116 171.681 174.700 0.162 0.000 1.027 103 T CA -2.051 60.293 62.100 0.407 0.000 0.988 103 T CB 2.054 71.054 68.868 0.220 0.000 1.043 103 T HN 0.417 nan 8.240 nan 0.000 0.461 104 P HA 0.374 nan 4.420 nan 0.000 0.275 104 P C 0.122 177.160 177.300 -0.437 0.000 1.227 104 P CA -0.546 62.001 63.100 -0.921 0.000 0.781 104 P CB 1.410 32.457 31.700 -1.088 0.000 0.906 105 I N 0.948 121.269 120.570 -0.415 0.000 3.300 105 I HA 0.165 4.336 4.170 0.000 0.000 0.279 105 I C 1.019 177.007 176.117 -0.215 0.000 1.172 105 I CA 0.592 61.761 61.300 -0.218 0.000 1.431 105 I CB 0.237 38.158 38.000 -0.131 0.000 1.240 105 I HN 0.443 nan 8.210 nan 0.000 0.453 106 N N 1.103 119.639 118.700 -0.274 0.000 2.554 106 N HA 0.270 5.010 4.740 0.000 0.000 0.271 106 N C -1.778 173.603 175.510 -0.215 0.000 1.081 106 N CA -0.308 52.624 53.050 -0.196 0.000 0.994 106 N CB 1.854 40.272 38.487 -0.114 0.000 1.641 106 N HN -0.022 nan 8.380 nan 0.000 0.511 107 L N 2.911 124.029 121.223 -0.174 0.000 2.324 107 L HA 0.550 4.890 4.340 0.000 0.000 0.274 107 L C 1.080 177.923 176.870 -0.045 0.000 1.012 107 L CA -0.667 54.108 54.840 -0.109 0.000 0.859 107 L CB 1.413 43.406 42.059 -0.110 0.000 1.224 107 L HN 0.525 nan 8.230 nan 0.000 0.429 108 G N 1.135 109.925 108.800 -0.017 0.000 2.613 108 G HA2 0.312 4.272 3.960 0.000 0.000 0.303 108 G HA3 0.312 4.272 3.960 0.000 0.000 0.303 108 G C 0.475 175.385 174.900 0.017 0.000 1.312 108 G CA -0.515 44.583 45.100 -0.004 0.000 1.036 108 G HN 0.640 nan 8.290 nan 0.000 0.513 109 R N -0.858 119.651 120.500 0.015 0.000 2.148 109 R HA 0.012 4.352 4.340 0.000 0.000 0.223 109 R C 1.278 177.595 176.300 0.028 0.000 1.088 109 R CA 1.203 57.317 56.100 0.023 0.000 0.985 109 R CB 0.024 30.333 30.300 0.016 0.000 0.880 109 R HN 0.516 nan 8.270 nan 0.000 0.451 110 N N -0.852 117.864 118.700 0.026 0.000 2.460 110 N HA 0.111 4.852 4.740 0.000 0.000 0.193 110 N C -0.206 175.327 175.510 0.038 0.000 1.080 110 N CA 0.283 53.350 53.050 0.029 0.000 0.869 110 N CB 1.182 39.682 38.487 0.022 0.000 1.201 110 N HN 0.018 nan 8.380 nan 0.000 0.457 111 I N 1.376 121.968 120.570 0.037 0.000 2.647 111 I HA 0.341 4.511 4.170 0.000 0.000 0.295 111 I C -0.477 175.671 176.117 0.052 0.000 1.078 111 I CA -0.405 60.923 61.300 0.047 0.000 1.048 111 I CB 2.232 40.252 38.000 0.034 0.000 1.239 111 I HN -0.148 nan 8.210 nan 0.000 0.421 112 Q N 3.395 123.251 119.800 0.093 0.000 2.375 112 Q HA 0.702 5.043 4.340 0.000 0.000 0.271 112 Q C -1.338 174.726 176.000 0.106 0.000 1.074 112 Q CA -0.799 55.061 55.803 0.095 0.000 0.808 112 Q CB 3.550 32.451 28.738 0.271 0.000 1.327 112 Q HN 0.384 nan 8.270 nan 0.000 0.441 113 V N 1.784 121.670 119.914 -0.047 0.000 2.444 113 V HA 0.463 4.583 4.120 0.000 0.000 0.294 113 V C -1.279 174.731 176.094 -0.139 0.000 1.022 113 V CA -0.763 61.534 62.300 -0.006 0.000 0.850 113 V CB 0.798 32.600 31.823 -0.035 0.000 0.992 113 V HN 0.671 nan 8.190 nan 0.000 0.426 114 W N 2.413 123.734 121.300 0.034 0.000 2.666 114 W HA 0.628 5.288 4.660 0.000 0.000 0.334 114 W C 0.020 176.565 176.519 0.042 0.000 1.051 114 W CA -0.464 56.909 57.345 0.046 0.000 1.224 114 W CB 1.563 31.059 29.460 0.060 0.000 1.405 114 W HN 0.494 nan 8.180 nan 0.000 0.513 115 Q N 2.799 122.761 119.800 0.269 0.000 2.271 115 Q HA 0.640 4.980 4.340 0.000 0.000 0.258 115 Q C -1.393 174.739 176.000 0.219 0.000 0.936 115 Q CA -0.554 55.356 55.803 0.179 0.000 0.909 115 Q CB 1.010 29.810 28.738 0.103 0.000 1.253 115 Q HN 0.544 nan 8.270 nan 0.000 0.440 116 I N 3.586 124.251 120.570 0.158 0.000 2.439 116 I HA 0.285 4.455 4.170 0.000 0.000 0.285 116 I C -1.292 174.883 176.117 0.097 0.000 1.021 116 I CA -0.492 60.893 61.300 0.141 0.000 1.091 116 I CB 1.986 40.059 38.000 0.120 0.000 1.242 116 I HN 0.511 nan 8.210 nan 0.000 0.439 117 D N 6.937 127.389 120.400 0.087 0.000 2.308 117 D HA 0.584 5.224 4.640 0.000 0.000 0.242 117 D C -0.422 175.911 176.300 0.055 0.000 1.059 117 D CA -0.068 53.967 54.000 0.059 0.000 0.830 117 D CB 1.942 42.766 40.800 0.040 0.000 1.161 117 D HN 0.267 nan 8.370 nan 0.000 0.494 118 I N 2.429 123.030 120.570 0.053 0.000 2.378 118 I HA 0.419 4.590 4.170 0.000 0.000 0.291 118 I C 0.404 176.544 176.117 0.037 0.000 0.992 118 I CA -0.708 60.622 61.300 0.050 0.000 1.154 118 I CB 1.297 39.334 38.000 0.062 0.000 1.315 118 I HN -0.003 nan 8.210 nan 0.000 0.448 119 R N 2.897 123.413 120.500 0.027 0.000 2.832 119 R HA 0.581 4.922 4.340 0.000 0.000 0.271 119 R C -0.073 176.237 176.300 0.017 0.000 0.996 119 R CA -0.760 55.350 56.100 0.017 0.000 0.977 119 R CB 2.223 32.525 30.300 0.003 0.000 1.168 119 R HN 0.705 nan 8.270 nan 0.000 0.482 120 T N -2.594 111.967 114.554 0.013 0.000 2.810 120 T HA 0.053 4.403 4.350 0.000 0.000 0.277 120 T C 1.188 175.892 174.700 0.007 0.000 0.973 120 T CA -0.646 61.460 62.100 0.011 0.000 0.949 120 T CB 0.813 69.686 68.868 0.009 0.000 1.075 120 T HN 0.760 nan 8.240 nan 0.000 0.537 121 E N -0.037 120.166 120.200 0.006 0.000 2.333 121 E HA -0.139 4.211 4.350 0.000 0.000 0.198 121 E C 1.052 177.653 176.600 0.002 0.000 1.007 121 E CA 0.815 57.218 56.400 0.005 0.000 0.845 121 E CB -0.135 29.568 29.700 0.004 0.000 0.766 121 E HN 0.599 nan 8.360 nan 0.000 0.507 122 E N 0.791 120.992 120.200 0.002 0.000 2.437 122 E HA 0.036 4.386 4.350 0.000 0.000 0.189 122 E C -0.292 176.307 176.600 -0.002 0.000 1.054 122 E CA -0.106 56.294 56.400 -0.000 0.000 0.874 122 E CB -0.054 29.647 29.700 0.000 0.000 1.011 122 E HN 0.262 nan 8.360 nan 0.000 0.474 123 N N 0.979 119.678 118.700 -0.003 0.000 2.741 123 N HA -0.183 4.558 4.740 0.000 0.000 0.251 123 N C -0.701 174.805 175.510 -0.006 0.000 1.112 123 N CA 0.886 53.932 53.050 -0.008 0.000 0.750 123 N CB -0.910 37.568 38.487 -0.014 0.000 1.119 123 N HN 0.142 nan 8.380 nan 0.000 0.561 124 K N 0.294 120.694 120.400 -0.000 0.000 2.201 124 K HA 0.307 4.627 4.320 0.000 0.000 0.278 124 K C -0.212 176.393 176.600 0.008 0.000 1.027 124 K CA -0.933 55.356 56.287 0.003 0.000 0.909 124 K CB 1.123 33.626 32.500 0.005 0.000 1.062 124 K HN -0.028 nan 8.250 nan 0.000 0.465 125 L N 4.027 125.255 121.223 0.009 0.000 2.477 125 L HA -0.033 4.308 4.340 0.000 0.000 0.272 125 L C 0.876 177.763 176.870 0.027 0.000 1.157 125 L CA 0.364 55.214 54.840 0.017 0.000 0.889 125 L CB 0.113 42.180 42.059 0.014 0.000 1.158 125 L HN 0.910 nan 8.230 nan 0.000 0.473 126 C N 1.423 120.746 119.300 0.038 0.000 3.188 126 C HA 0.511 4.971 4.460 0.000 0.000 0.315 126 C C 0.620 175.662 174.990 0.086 0.000 1.285 126 C CA -0.759 58.291 59.018 0.053 0.000 1.729 126 C CB -0.824 26.944 27.740 0.046 0.000 2.257 126 C HN 0.794 nan 8.230 nan 0.000 0.645 127 C N 1.751 121.100 119.300 0.081 0.000 3.113 127 C HA 0.703 5.164 4.460 0.000 0.000 0.376 127 C C -0.976 174.050 174.990 0.061 0.000 1.077 127 C CA -0.057 59.021 59.018 0.100 0.000 1.253 127 C CB 0.857 28.699 27.740 0.169 0.000 1.637 127 C HN 0.884 nan 8.230 nan 0.000 0.535 128 V N 3.039 122.973 119.914 0.034 0.000 2.656 128 V HA 0.970 5.091 4.120 0.000 0.000 0.307 128 V C -0.328 175.777 176.094 0.019 0.000 1.051 128 V CA -0.123 62.194 62.300 0.028 0.000 0.893 128 V CB 1.409 33.242 31.823 0.017 0.000 0.999 128 V HN 1.143 nan 8.190 nan 0.000 0.426 129 S N 3.374 119.098 115.700 0.040 0.000 2.588 129 S HA 0.822 5.292 4.470 0.000 0.000 0.275 129 S C -0.975 173.664 174.600 0.065 0.000 1.130 129 S CA -0.908 57.317 58.200 0.041 0.000 0.855 129 S CB 2.314 65.545 63.200 0.052 0.000 1.116 129 S HN 1.178 nan 8.310 nan 0.000 0.472 130 R N 2.193 122.730 120.500 0.061 0.000 2.575 130 R HA 0.729 5.070 4.340 0.000 0.000 0.293 130 R C -1.958 174.398 176.300 0.093 0.000 0.983 130 R CA -0.712 55.439 56.100 0.084 0.000 0.887 130 R CB 1.416 31.750 30.300 0.058 0.000 1.184 130 R HN 0.595 nan 8.270 nan 0.000 0.445 131 L N 2.718 124.025 121.223 0.140 0.000 2.346 131 L HA 0.598 4.938 4.340 0.000 0.000 0.276 131 L C -1.216 175.752 176.870 0.164 0.000 1.006 131 L CA 0.106 55.028 54.840 0.137 0.000 0.817 131 L CB 2.505 44.647 42.059 0.138 0.000 1.272 131 L HN 0.669 nan 8.230 nan 0.000 0.421 132 T N 6.083 120.707 114.554 0.118 0.000 2.770 132 T HA 0.624 4.974 4.350 0.000 0.000 0.283 132 T C -0.402 174.364 174.700 0.111 0.000 0.988 132 T CA -0.279 61.888 62.100 0.112 0.000 0.957 132 T CB 0.670 69.580 68.868 0.070 0.000 0.930 132 T HN 0.447 nan 8.240 nan 0.000 0.443 133 L N 1.907 123.216 121.223 0.143 0.000 2.342 133 L HA 0.704 5.044 4.340 0.000 0.000 0.271 133 L C 0.323 177.250 176.870 0.094 0.000 1.008 133 L CA -0.954 53.958 54.840 0.119 0.000 0.818 133 L CB 2.044 44.200 42.059 0.162 0.000 1.296 133 L HN 0.515 nan 8.230 nan 0.000 0.427 134 S N 0.969 116.709 115.700 0.067 0.000 2.451 134 S HA 0.591 5.061 4.470 0.000 0.000 0.301 134 S C -0.626 174.006 174.600 0.053 0.000 1.116 134 S CA -0.556 57.676 58.200 0.053 0.000 1.093 134 S CB 1.337 64.559 63.200 0.037 0.000 1.017 134 S HN 0.282 nan 8.310 nan 0.000 0.482 135 V N 7.028 126.974 119.914 0.053 0.000 2.432 135 V HA 0.498 4.618 4.120 0.000 0.000 0.275 135 V C 0.263 176.378 176.094 0.035 0.000 1.043 135 V CA -0.425 61.905 62.300 0.050 0.000 0.925 135 V CB 0.371 32.228 31.823 0.057 0.000 0.985 135 V HN 0.800 nan 8.190 nan 0.000 0.466 136 I N 1.847 122.435 120.570 0.029 0.000 3.042 136 I HA 0.712 4.882 4.170 0.000 0.000 0.310 136 I C -0.339 175.789 176.117 0.019 0.000 1.117 136 I CA -0.944 60.368 61.300 0.021 0.000 1.003 136 I CB 2.360 40.370 38.000 0.016 0.000 1.228 136 I HN 0.343 nan 8.210 nan 0.000 0.443 137 N N 0.000 118.709 118.700 0.015 0.000 1.763 137 N HA 0.000 4.740 4.740 0.000 0.000 0.220 137 N CA 0.000 53.058 53.050 0.013 0.000 0.885 137 N CB 0.000 38.495 38.487 0.013 0.000 1.341 137 N HN 0.000 nan 8.380 nan 0.000 0.667