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 2bj8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKELV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N 4.334 124.550 120.200 0.026 0.000 2.287 2 E HA 0.569 4.920 4.350 0.001 0.000 0.274 2 E C -1.950 174.672 176.600 0.037 0.000 0.896 2 E CA -0.532 55.884 56.400 0.028 0.000 0.788 2 E CB 1.526 31.241 29.700 0.025 0.000 1.244 2 E HN 0.879 nan 8.360 nan 0.000 0.408 3 L N 5.530 126.777 121.223 0.039 0.000 2.289 3 L HA 0.533 4.874 4.340 0.001 0.000 0.285 3 L C -0.157 176.752 176.870 0.064 0.000 1.049 3 L CA -0.778 54.093 54.840 0.051 0.000 0.804 3 L CB 1.260 43.344 42.059 0.042 0.000 1.195 3 L HN 0.528 nan 8.230 nan 0.000 0.428 4 I N 3.705 124.333 120.570 0.096 0.000 2.362 4 I HA 0.385 4.555 4.170 0.001 0.000 0.289 4 I C -0.046 176.192 176.117 0.202 0.000 0.994 4 I CA -0.491 60.886 61.300 0.129 0.000 1.158 4 I CB 1.809 39.881 38.000 0.120 0.000 1.315 4 I HN 0.562 nan 8.210 nan 0.000 0.451 5 R N 6.929 127.523 120.500 0.156 0.000 2.346 5 R HA 0.678 5.019 4.340 0.001 0.000 0.311 5 R C -1.484 174.938 176.300 0.202 0.000 0.983 5 R CA -0.352 55.811 56.100 0.105 0.000 0.880 5 R CB 1.052 31.368 30.300 0.026 0.000 1.100 5 R HN 0.541 nan 8.270 nan 0.000 0.453 6 F N -0.402 119.544 119.950 -0.006 0.000 2.662 6 F HA 0.583 5.111 4.527 0.001 0.000 0.312 6 F C -1.283 174.509 175.800 -0.013 0.000 1.113 6 F CA -1.059 56.935 58.000 -0.010 0.000 0.951 6 F CB 1.408 40.400 39.000 -0.014 0.000 1.344 6 F HN 0.216 nan 8.300 nan 0.000 0.462 7 S N 1.786 117.535 115.700 0.082 0.000 2.608 7 S HA 0.881 5.352 4.470 0.001 0.000 0.291 7 S C -0.537 174.109 174.600 0.077 0.000 1.146 7 S CA -0.646 57.542 58.200 -0.019 0.000 1.043 7 S CB 1.436 64.640 63.200 0.006 0.000 1.037 7 S HN 0.777 nan 8.310 nan 0.000 0.520 8 I N -1.579 118.991 120.570 0.000 0.000 2.994 8 I HA 0.711 4.882 4.170 0.001 0.000 0.306 8 I C -1.056 175.058 176.117 -0.006 0.000 1.195 8 I CA -0.759 60.563 61.300 0.036 0.000 1.001 8 I CB 2.375 40.402 38.000 0.045 0.000 1.244 8 I HN 0.365 nan 8.210 nan 0.000 0.437 9 S N 5.090 120.788 115.700 -0.004 0.000 2.498 9 S HA 0.691 5.162 4.470 0.001 0.000 0.317 9 S C -0.521 174.062 174.600 -0.027 0.000 1.090 9 S CA -0.535 57.656 58.200 -0.015 0.000 1.089 9 S CB 1.201 64.396 63.200 -0.009 0.000 0.997 9 S HN 0.362 nan 8.310 nan 0.000 0.470 10 I N 3.343 123.893 120.570 -0.034 0.000 2.569 10 I HA 0.427 4.597 4.170 0.001 0.000 0.296 10 I C -2.385 173.712 176.117 -0.032 0.000 1.028 10 I CA -2.846 58.426 61.300 -0.046 0.000 1.082 10 I CB 0.905 38.866 38.000 -0.065 0.000 1.264 10 I HN 0.305 nan 8.210 nan 0.000 0.429 11 P HA 0.027 nan 4.420 nan 0.000 0.261 11 P C 1.065 178.357 177.300 -0.013 0.000 1.183 11 P CA 0.257 63.344 63.100 -0.022 0.000 0.761 11 P CB 0.539 32.224 31.700 -0.025 0.000 0.785 12 S N 3.676 119.372 115.700 -0.007 0.000 2.365 12 S HA -0.240 4.230 4.470 0.001 0.000 0.225 12 S C 1.617 176.221 174.600 0.007 0.000 1.039 12 S CA 1.092 59.292 58.200 0.000 0.000 1.033 12 S CB -0.485 62.715 63.200 -0.000 0.000 0.887 12 S HN 0.314 nan 8.310 nan 0.000 0.447 13 K N 0.829 121.232 120.400 0.005 0.000 2.155 13 K HA 0.193 4.514 4.320 0.001 0.000 0.203 13 K C 2.078 178.689 176.600 0.019 0.000 1.052 13 K CA 0.666 56.959 56.287 0.011 0.000 0.948 13 K CB -0.861 31.642 32.500 0.007 0.000 0.728 13 K HN 0.413 nan 8.250 nan 0.000 0.448 14 L N 1.039 122.268 121.223 0.011 0.000 2.027 14 L HA -0.114 4.227 4.340 0.001 0.000 0.206 14 L C 2.163 179.062 176.870 0.048 0.000 1.074 14 L CA 1.237 56.085 54.840 0.013 0.000 0.745 14 L CB -0.671 41.375 42.059 -0.023 0.000 0.898 14 L HN 0.036 nan 8.230 nan 0.000 0.433 15 L N -0.087 121.160 121.223 0.039 0.000 2.042 15 L HA -0.238 4.103 4.340 0.001 0.000 0.210 15 L C 2.525 179.465 176.870 0.116 0.000 1.076 15 L CA 2.212 57.104 54.840 0.088 0.000 0.749 15 L CB -0.834 41.252 42.059 0.046 0.000 0.893 15 L HN 0.574 nan 8.230 nan 0.000 0.432 16 E N -0.633 119.605 120.200 0.064 0.000 2.077 16 E HA -0.323 4.027 4.350 0.001 0.000 0.193 16 E C 2.162 178.793 176.600 0.052 0.000 0.989 16 E CA 1.404 57.831 56.400 0.045 0.000 0.800 16 E CB -0.078 29.637 29.700 0.025 0.000 0.746 16 E HN 0.346 nan 8.360 nan 0.000 0.452 17 K N 0.344 120.785 120.400 0.067 0.000 2.057 17 K HA -0.164 4.156 4.320 0.001 0.000 0.206 17 K C 1.832 178.494 176.600 0.103 0.000 1.050 17 K CA 1.324 57.651 56.287 0.067 0.000 0.935 17 K CB -0.787 31.751 32.500 0.064 0.000 0.715 17 K HN 0.199 nan 8.250 nan 0.000 0.439 18 F N 1.916 121.849 119.950 -0.029 0.000 2.102 18 F HA -0.180 4.347 4.527 0.001 0.000 0.298 18 F C 1.521 177.296 175.800 -0.041 0.000 1.105 18 F CA 2.020 59.995 58.000 -0.042 0.000 1.239 18 F CB -0.503 38.463 39.000 -0.056 0.000 0.991 18 F HN 0.131 nan 8.300 nan 0.000 0.474 19 D N -0.148 120.200 120.400 -0.087 0.000 2.144 19 D HA -0.235 4.406 4.640 0.001 0.000 0.199 19 D C 2.221 178.427 176.300 -0.156 0.000 0.984 19 D CA 1.367 55.257 54.000 -0.183 0.000 0.834 19 D CB -0.566 40.201 40.800 -0.056 0.000 0.955 19 D HN 0.502 nan 8.370 nan 0.000 0.465 20 Q N 0.261 120.011 119.800 -0.083 0.000 2.084 20 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 20 Q C 2.336 178.292 176.000 -0.073 0.000 0.978 20 Q CA 0.933 56.702 55.803 -0.057 0.000 0.844 20 Q CB -0.031 28.693 28.738 -0.022 0.000 0.898 20 Q HN 0.283 nan 8.270 nan 0.000 0.426 21 I N 1.331 121.845 120.570 -0.093 0.000 2.163 21 I HA -0.278 3.892 4.170 0.001 0.000 0.240 21 I C 2.540 178.592 176.117 -0.108 0.000 1.081 21 I CA 1.219 62.472 61.300 -0.078 0.000 1.353 21 I CB -0.507 37.468 38.000 -0.041 0.000 1.054 21 I HN 0.394 nan 8.210 nan 0.000 0.407 22 I N -0.688 119.720 120.570 -0.271 0.000 2.335 22 I HA -0.271 3.899 4.170 0.001 0.000 0.251 22 I C 2.363 178.472 176.117 -0.013 0.000 1.129 22 I CA 1.743 62.930 61.300 -0.188 0.000 1.402 22 I CB -0.627 37.025 38.000 -0.579 0.000 1.069 22 I HN 0.330 nan 8.210 nan 0.000 0.424 23 E N 1.673 121.829 120.200 -0.074 0.000 2.047 23 E HA -0.297 4.053 4.350 0.001 0.000 0.191 23 E C 2.216 178.809 176.600 -0.012 0.000 0.987 23 E CA 1.409 57.791 56.400 -0.030 0.000 0.799 23 E CB -0.135 29.538 29.700 -0.045 0.000 0.752 23 E HN 0.683 nan 8.360 nan 0.000 0.449 24 E N 0.330 120.519 120.200 -0.018 0.000 2.077 24 E HA -0.188 4.163 4.350 0.001 0.000 0.193 24 E C 2.144 178.742 176.600 -0.002 0.000 0.989 24 E CA 1.369 57.763 56.400 -0.011 0.000 0.800 24 E CB -0.087 29.607 29.700 -0.011 0.000 0.746 24 E HN 0.375 nan 8.360 nan 0.000 0.452 25 I N -0.763 119.820 120.570 0.021 0.000 2.286 25 I HA -0.165 4.006 4.170 0.001 0.000 0.248 25 I C 1.728 177.825 176.117 -0.033 0.000 1.115 25 I CA 1.359 62.673 61.300 0.024 0.000 1.392 25 I CB -0.017 38.054 38.000 0.118 0.000 1.065 25 I HN 0.486 nan 8.210 nan 0.000 0.418 26 G N -1.310 107.479 108.800 -0.018 0.000 2.273 26 G HA2 -0.183 3.778 3.960 0.001 0.000 0.162 26 G HA3 -0.183 3.778 3.960 0.001 0.000 0.162 26 G C -0.045 174.797 174.900 -0.098 0.000 1.006 26 G CA -0.722 44.333 45.100 -0.075 0.000 0.704 26 G HN 0.146 nan 8.290 nan 0.000 0.487 27 Y N 1.566 121.829 120.300 -0.062 0.000 2.480 27 Y HA 0.331 4.881 4.550 0.001 0.000 0.338 27 Y C 1.837 177.703 175.900 -0.055 0.000 1.220 27 Y CA 0.950 59.015 58.100 -0.058 0.000 1.430 27 Y CB 0.640 39.050 38.460 -0.084 0.000 1.311 27 Y HN 0.251 nan 8.280 nan 0.000 0.575 28 E N 1.204 121.472 120.200 0.113 0.000 2.152 28 E HA -0.098 4.252 4.350 0.001 0.000 0.192 28 E C -0.315 176.314 176.600 0.048 0.000 0.983 28 E CA 1.049 57.481 56.400 0.054 0.000 0.818 28 E CB 0.030 29.753 29.700 0.038 0.000 0.758 28 E HN 0.744 nan 8.360 nan 0.000 0.467 29 N N -1.935 116.807 118.700 0.069 0.000 2.961 29 N HA 0.072 4.812 4.740 0.001 0.000 0.245 29 N C -0.065 175.439 175.510 -0.010 0.000 1.404 29 N CA -0.788 52.273 53.050 0.019 0.000 0.880 29 N CB 0.903 39.399 38.487 0.015 0.000 1.461 29 N HN -0.226 nan 8.380 nan 0.000 0.510 30 R N 0.207 120.686 120.500 -0.034 0.000 2.105 30 R HA -0.088 4.252 4.340 0.001 0.000 0.239 30 R C 0.699 177.021 176.300 0.035 0.000 1.135 30 R CA 2.228 58.321 56.100 -0.012 0.000 0.967 30 R CB -0.470 29.850 30.300 0.035 0.000 0.861 30 R HN 0.674 nan 8.270 nan 0.000 0.442 31 S N 0.604 116.312 115.700 0.014 0.000 2.368 31 S HA -0.156 4.314 4.470 0.001 0.000 0.225 31 S C 1.639 176.256 174.600 0.029 0.000 1.030 31 S CA 1.503 59.707 58.200 0.006 0.000 0.999 31 S CB -0.230 62.963 63.200 -0.012 0.000 0.844 31 S HN 0.386 nan 8.310 nan 0.000 0.459 32 E N 1.801 122.030 120.200 0.048 0.000 2.077 32 E HA -0.024 4.327 4.350 0.001 0.000 0.193 32 E C 2.014 178.663 176.600 0.083 0.000 0.989 32 E CA 1.280 57.737 56.400 0.095 0.000 0.800 32 E CB -0.493 29.300 29.700 0.154 0.000 0.746 32 E HN 0.404 nan 8.360 nan 0.000 0.452 33 A N 0.341 123.125 122.820 -0.061 0.000 1.902 33 A HA -0.121 4.200 4.320 0.001 0.000 0.217 33 A C 2.333 179.905 177.584 -0.019 0.000 1.181 33 A CA 1.429 53.264 52.037 -0.335 0.000 0.623 33 A CB -0.625 17.976 19.000 -0.665 0.000 0.818 33 A HN 0.343 nan 8.150 nan 0.000 0.443 34 I N -1.113 119.496 120.570 0.066 0.000 2.252 34 I HA -0.218 3.952 4.170 0.001 0.000 0.245 34 I C 2.735 178.873 176.117 0.035 0.000 1.102 34 I CA 1.048 62.370 61.300 0.036 0.000 1.385 34 I CB -0.326 37.678 38.000 0.007 0.000 1.064 34 I HN 0.284 nan 8.210 nan 0.000 0.414 35 R N 0.580 121.112 120.500 0.053 0.000 2.096 35 R HA -0.169 4.171 4.340 0.001 0.000 0.235 35 R C 1.804 178.158 176.300 0.090 0.000 1.127 35 R CA 1.474 57.619 56.100 0.074 0.000 0.968 35 R CB -0.326 30.020 30.300 0.077 0.000 0.861 35 R HN 0.330 nan 8.270 nan 0.000 0.440 36 D N 0.701 121.161 120.400 0.101 0.000 2.117 36 D HA -0.115 4.526 4.640 0.001 0.000 0.197 36 D C 1.935 178.302 176.300 0.112 0.000 0.987 36 D CA 0.948 55.025 54.000 0.130 0.000 0.829 36 D CB -0.097 40.821 40.800 0.197 0.000 0.961 36 D HN 0.153 nan 8.370 nan 0.000 0.460 37 L N 0.222 121.492 121.223 0.078 0.000 2.046 37 L HA -0.111 4.229 4.340 0.001 0.000 0.208 37 L C 2.424 179.350 176.870 0.093 0.000 1.077 37 L CA 0.704 55.583 54.840 0.065 0.000 0.747 37 L CB -0.276 41.777 42.059 -0.010 0.000 0.896 37 L HN 0.051 nan 8.230 nan 0.000 0.432 38 I N -0.677 119.940 120.570 0.079 0.000 2.315 38 I HA -0.253 3.918 4.170 0.001 0.000 0.248 38 I C 2.764 178.988 176.117 0.179 0.000 1.117 38 I CA 1.081 62.449 61.300 0.114 0.000 1.404 38 I CB -0.257 37.794 38.000 0.084 0.000 1.071 38 I HN 0.196 nan 8.210 nan 0.000 0.419 39 R N 0.449 121.034 120.500 0.142 0.000 2.075 39 R HA -0.205 4.136 4.340 0.001 0.000 0.232 39 R C 1.960 178.350 176.300 0.150 0.000 1.126 39 R CA 1.934 58.117 56.100 0.137 0.000 0.963 39 R CB -0.375 29.994 30.300 0.115 0.000 0.858 39 R HN 0.331 nan 8.270 nan 0.000 0.435 40 D N 0.061 120.552 120.400 0.152 0.000 2.097 40 D HA -0.210 4.430 4.640 0.001 0.000 0.195 40 D C 1.630 178.034 176.300 0.174 0.000 0.989 40 D CA 1.071 55.155 54.000 0.141 0.000 0.827 40 D CB -0.113 40.762 40.800 0.126 0.000 0.966 40 D HN 0.153 nan 8.370 nan 0.000 0.456 41 F N 0.528 120.508 119.950 0.050 0.000 2.126 41 F HA -0.083 4.445 4.527 0.001 0.000 0.299 41 F C 1.998 177.848 175.800 0.085 0.000 1.096 41 F CA 1.287 59.318 58.000 0.051 0.000 1.255 41 F CB -0.066 38.949 39.000 0.024 0.000 0.997 41 F HN 0.014 nan 8.300 nan 0.000 0.479 42 I N -0.062 120.606 120.570 0.163 0.000 2.315 42 I HA -0.282 3.889 4.170 0.001 0.000 0.248 42 I C 2.269 178.441 176.117 0.091 0.000 1.117 42 I CA 1.131 62.483 61.300 0.086 0.000 1.404 42 I CB -0.398 37.684 38.000 0.136 0.000 1.071 42 I HN 0.163 nan 8.210 nan 0.000 0.419 43 I N 0.448 121.087 120.570 0.114 0.000 2.252 43 I HA -0.264 3.906 4.170 0.001 0.000 0.245 43 I C 2.703 178.940 176.117 0.199 0.000 1.102 43 I CA 1.304 62.702 61.300 0.163 0.000 1.385 43 I CB -0.326 37.766 38.000 0.153 0.000 1.064 43 I HN 0.130 nan 8.210 nan 0.000 0.414 44 R N -0.362 120.184 120.500 0.077 0.000 2.081 44 R HA -0.241 4.099 4.340 0.001 0.000 0.235 44 R C 2.372 178.704 176.300 0.053 0.000 1.131 44 R CA 1.699 57.815 56.100 0.028 0.000 0.960 44 R CB -0.523 29.745 30.300 -0.053 0.000 0.856 44 R HN 0.392 nan 8.270 nan 0.000 0.436 45 H N 0.471 119.456 119.070 -0.142 0.000 2.457 45 H HA -0.072 4.484 4.556 0.001 0.000 0.294 45 H C 1.823 177.137 175.328 -0.023 0.000 1.064 45 H CA 1.679 57.638 56.048 -0.148 0.000 1.330 45 H CB 0.130 29.729 29.762 -0.271 0.000 1.395 45 H HN 0.239 nan 8.280 nan 0.000 0.541 46 E N -0.780 119.437 120.200 0.029 0.000 2.153 46 E HA -0.174 4.176 4.350 0.001 0.000 0.194 46 E C 1.070 177.624 176.600 -0.077 0.000 0.988 46 E CA 1.091 57.475 56.400 -0.028 0.000 0.811 46 E CB -0.135 29.597 29.700 0.053 0.000 0.746 46 E HN 0.609 nan 8.360 nan 0.000 0.466 47 W N 0.804 122.029 121.300 -0.124 0.000 2.905 47 W HA 0.075 4.736 4.660 0.001 0.000 0.251 47 W C 1.712 178.153 176.519 -0.130 0.000 1.305 47 W CA 0.383 57.666 57.345 -0.103 0.000 1.465 47 W CB 0.345 29.762 29.460 -0.071 0.000 1.122 47 W HN 0.149 nan 8.180 nan 0.000 0.659 48 E N -0.941 119.251 120.200 -0.014 0.000 2.132 48 E HA 0.039 4.390 4.350 0.001 0.000 0.193 48 E C 0.062 176.559 176.600 -0.172 0.000 0.951 48 E CA 0.608 56.955 56.400 -0.088 0.000 0.843 48 E CB 0.118 29.750 29.700 -0.114 0.000 0.807 48 E HN -0.194 nan 8.360 nan 0.000 0.467 49 V N 0.428 120.142 119.914 -0.335 0.000 2.604 49 V HA 0.676 4.797 4.120 0.001 0.000 0.305 49 V C 0.251 176.219 176.094 -0.210 0.000 1.043 49 V CA -0.142 61.998 62.300 -0.266 0.000 0.888 49 V CB 1.182 32.817 31.823 -0.312 0.000 0.995 49 V HN 0.524 nan 8.190 nan 0.000 0.429 50 G N 3.744 112.468 108.800 -0.127 0.000 2.498 50 G HA2 -0.117 3.843 3.960 0.001 0.000 0.651 50 G HA3 -0.117 3.843 3.960 0.001 0.000 0.651 50 G C -0.333 174.503 174.900 -0.107 0.000 1.284 50 G CA -0.062 44.977 45.100 -0.102 0.000 0.950 50 G HN 0.611 nan 8.290 nan 0.000 0.511 51 N N 0.584 119.225 118.700 -0.098 0.000 2.143 51 N HA 0.088 4.829 4.740 0.001 0.000 0.229 51 N C 0.526 175.966 175.510 -0.117 0.000 1.294 51 N CA 0.378 53.366 53.050 -0.103 0.000 0.883 51 N CB 0.783 39.227 38.487 -0.071 0.000 1.148 51 N HN 0.873 nan 8.380 nan 0.000 0.511 52 E N 1.568 121.697 120.200 -0.119 0.000 2.437 52 E HA -0.076 4.275 4.350 0.001 0.000 0.263 52 E C -0.017 176.483 176.600 -0.166 0.000 1.030 52 E CA 0.249 56.580 56.400 -0.116 0.000 0.934 52 E CB 1.189 30.832 29.700 -0.096 0.000 0.943 52 E HN 0.151 nan 8.360 nan 0.000 0.444 53 E N 1.186 121.305 120.200 -0.136 0.000 2.344 53 E HA 0.213 4.563 4.350 0.001 0.000 0.270 53 E C -0.132 176.349 176.600 -0.198 0.000 1.021 53 E CA -0.464 55.842 56.400 -0.157 0.000 0.887 53 E CB 0.812 30.455 29.700 -0.095 0.000 0.997 53 E HN 0.455 nan 8.360 nan 0.000 0.429 54 V N 0.476 120.208 119.914 -0.305 0.000 3.158 54 V HA 0.974 5.094 4.120 0.001 0.000 0.315 54 V C -0.619 175.388 176.094 -0.144 0.000 1.148 54 V CA -0.662 61.443 62.300 -0.325 0.000 1.042 54 V CB 1.507 32.768 31.823 -0.936 0.000 1.101 54 V HN 0.741 nan 8.190 nan 0.000 0.448 55 A N -0.585 122.282 122.820 0.079 0.000 2.498 55 A HA 1.068 5.389 4.320 0.001 0.000 0.298 55 A C -0.130 177.667 177.584 0.356 0.000 1.075 55 A CA -0.103 52.028 52.037 0.157 0.000 0.714 55 A CB 1.625 20.686 19.000 0.102 0.000 1.299 55 A HN 2.288 nan 8.150 nan 0.000 0.407 56 G N -0.681 108.277 108.800 0.263 0.000 2.600 56 G HA2 0.762 4.723 3.960 0.001 0.000 0.293 56 G HA3 0.762 4.723 3.960 0.001 0.000 0.293 56 G C -0.809 174.157 174.900 0.111 0.000 1.408 56 G CA 0.247 45.482 45.100 0.224 0.000 0.782 56 G HN 1.615 nan 8.290 nan 0.000 0.482 57 T N -1.937 112.650 114.554 0.056 0.000 2.900 57 T HA 0.743 5.093 4.350 0.001 0.000 0.295 57 T C -0.815 173.893 174.700 0.012 0.000 1.044 57 T CA -0.642 61.477 62.100 0.032 0.000 0.995 57 T CB 1.836 70.715 68.868 0.019 0.000 1.072 57 T HN 0.546 nan 8.240 nan 0.000 0.473 58 I N 2.261 122.841 120.570 0.016 0.000 2.411 58 I HA 0.332 4.503 4.170 0.001 0.000 0.284 58 I C -0.210 175.918 176.117 0.019 0.000 1.012 58 I CA -0.710 60.597 61.300 0.011 0.000 1.119 58 I CB 2.034 40.041 38.000 0.013 0.000 1.261 58 I HN 0.681 nan 8.210 nan 0.000 0.448 59 T N 7.536 122.098 114.554 0.014 0.000 2.767 59 T HA 0.669 5.020 4.350 0.001 0.000 0.284 59 T C -0.143 174.582 174.700 0.041 0.000 0.973 59 T CA -0.310 61.801 62.100 0.019 0.000 0.996 59 T CB 0.881 69.751 68.868 0.004 0.000 0.927 59 T HN 0.499 nan 8.240 nan 0.000 0.456 60 I N -0.277 120.329 120.570 0.060 0.000 2.865 60 I HA 0.908 5.079 4.170 0.001 0.000 0.302 60 I C -1.344 174.827 176.117 0.088 0.000 1.140 60 I CA -1.377 59.987 61.300 0.108 0.000 1.021 60 I CB 2.210 40.311 38.000 0.169 0.000 1.233 60 I HN 0.240 nan 8.210 nan 0.000 0.427 61 V N 4.404 124.387 119.914 0.116 0.000 2.709 61 V HA 0.669 4.790 4.120 0.001 0.000 0.308 61 V C -1.133 175.017 176.094 0.092 0.000 1.062 61 V CA -0.403 61.907 62.300 0.018 0.000 0.901 61 V CB 1.754 33.647 31.823 0.117 0.000 1.003 61 V HN 0.879 nan 8.190 nan 0.000 0.425 62 Y N 1.528 121.847 120.300 0.032 0.000 2.656 62 Y HA 0.572 5.122 4.550 0.001 0.000 0.334 62 Y C -0.940 175.002 175.900 0.070 0.000 1.179 62 Y CA -1.385 56.732 58.100 0.028 0.000 1.050 62 Y CB 1.469 39.949 38.460 0.032 0.000 1.308 62 Y HN 0.489 nan 8.280 nan 0.000 0.456 63 N N 1.781 120.636 118.700 0.259 0.000 2.439 63 N HA 0.067 4.808 4.740 0.001 0.000 0.249 63 N C 0.775 176.436 175.510 0.251 0.000 1.003 63 N CA -0.200 52.939 53.050 0.147 0.000 0.942 63 N CB 0.418 38.918 38.487 0.021 0.000 1.115 63 N HN 1.055 nan 8.380 nan 0.000 0.505 64 H N 2.208 121.496 119.070 0.365 0.000 2.518 64 H HA -0.013 4.544 4.556 0.001 0.000 0.289 64 H C -0.369 175.079 175.328 0.200 0.000 1.051 64 H CA 0.671 56.937 56.048 0.364 0.000 1.280 64 H CB 0.399 30.378 29.762 0.363 0.000 1.380 64 H HN 0.485 nan 8.280 nan 0.000 0.566 65 D N 0.960 121.190 120.400 -0.284 0.000 2.348 65 D HA -0.030 4.611 4.640 0.001 0.000 0.211 65 D C 0.477 176.738 176.300 -0.065 0.000 0.998 65 D CA 0.138 54.055 54.000 -0.138 0.000 0.873 65 D CB 0.393 41.087 40.800 -0.176 0.000 0.925 65 D HN 0.603 nan 8.370 nan 0.000 0.524 66 E N 0.713 120.886 120.200 -0.045 0.000 2.259 66 E HA 0.330 4.680 4.350 0.001 0.000 0.281 66 E C 1.065 177.660 176.600 -0.008 0.000 1.037 66 E CA -0.081 56.300 56.400 -0.032 0.000 0.854 66 E CB 0.690 30.377 29.700 -0.022 0.000 1.051 66 E HN 0.128 nan 8.360 nan 0.000 0.409 67 G N 5.140 113.931 108.800 -0.015 0.000 2.661 67 G HA2 -0.385 3.576 3.960 0.001 0.000 0.327 67 G HA3 -0.385 3.576 3.960 0.001 0.000 0.327 67 G C 0.324 175.223 174.900 -0.001 0.000 1.320 67 G CA 0.775 45.869 45.100 -0.009 0.000 0.997 67 G HN 0.842 nan 8.290 nan 0.000 0.543 68 D N -0.413 119.982 120.400 -0.008 0.000 2.593 68 D HA 0.325 4.965 4.640 0.001 0.000 0.241 68 D C 1.677 177.960 176.300 -0.028 0.000 1.257 68 D CA 0.637 54.632 54.000 -0.008 0.000 0.828 68 D CB 0.328 41.123 40.800 -0.008 0.000 1.049 68 D HN 0.571 nan 8.370 nan 0.000 0.490 69 V N 0.159 120.047 119.914 -0.044 0.000 2.332 69 V HA -0.279 3.842 4.120 0.001 0.000 0.248 69 V C 2.095 178.088 176.094 -0.169 0.000 1.055 69 V CA 1.796 64.029 62.300 -0.112 0.000 1.038 69 V CB -0.140 31.600 31.823 -0.138 0.000 0.651 69 V HN 0.225 nan 8.190 nan 0.000 0.450 70 V N 0.068 119.916 119.914 -0.110 0.000 2.287 70 V HA -0.320 3.801 4.120 0.001 0.000 0.248 70 V C 2.469 178.541 176.094 -0.036 0.000 1.053 70 V CA 2.728 64.984 62.300 -0.072 0.000 1.027 70 V CB -0.804 31.064 31.823 0.074 0.000 0.646 70 V HN 0.625 nan 8.190 nan 0.000 0.447 71 K N -0.042 120.348 120.400 -0.016 0.000 2.057 71 K HA -0.125 4.195 4.320 0.001 0.000 0.206 71 K C 2.216 178.807 176.600 -0.014 0.000 1.050 71 K CA 1.363 57.644 56.287 -0.009 0.000 0.935 71 K CB -0.314 32.182 32.500 -0.006 0.000 0.715 71 K HN 0.419 nan 8.250 nan 0.000 0.439 72 A N 1.364 124.168 122.820 -0.027 0.000 1.902 72 A HA -0.143 4.178 4.320 0.001 0.000 0.217 72 A C 2.103 179.679 177.584 -0.013 0.000 1.181 72 A CA 1.320 53.345 52.037 -0.020 0.000 0.623 72 A CB -0.627 18.354 19.000 -0.032 0.000 0.818 72 A HN 0.308 nan 8.150 nan 0.000 0.443 73 L N -0.788 120.405 121.223 -0.049 0.000 2.017 73 L HA -0.195 4.146 4.340 0.001 0.000 0.208 73 L C 2.641 179.540 176.870 0.048 0.000 1.073 73 L CA 1.241 56.061 54.840 -0.032 0.000 0.745 73 L CB -0.571 41.414 42.059 -0.123 0.000 0.894 73 L HN 0.379 nan 8.230 nan 0.000 0.432 74 L N -0.470 120.789 121.223 0.061 0.000 2.012 74 L HA -0.270 4.071 4.340 0.001 0.000 0.210 74 L C 2.320 179.291 176.870 0.169 0.000 1.073 74 L CA 1.295 56.220 54.840 0.142 0.000 0.748 74 L CB -0.650 41.455 42.059 0.077 0.000 0.891 74 L HN 0.299 nan 8.230 nan 0.000 0.431 75 D N -0.047 120.398 120.400 0.076 0.000 2.123 75 D HA -0.174 4.466 4.640 0.001 0.000 0.196 75 D C 2.375 178.745 176.300 0.115 0.000 0.992 75 D CA 1.151 55.192 54.000 0.068 0.000 0.833 75 D CB -0.225 40.590 40.800 0.026 0.000 0.954 75 D HN 0.233 nan 8.370 nan 0.000 0.455 76 L N 0.449 121.743 121.223 0.118 0.000 1.994 76 L HA -0.220 4.120 4.340 0.001 0.000 0.208 76 L C 2.578 179.601 176.870 0.255 0.000 1.071 76 L CA 1.303 56.246 54.840 0.172 0.000 0.745 76 L CB -0.377 41.762 42.059 0.134 0.000 0.892 76 L HN 0.060 nan 8.230 nan 0.000 0.431 77 Q N -1.058 118.862 119.800 0.200 0.000 2.084 77 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 77 Q C 2.064 178.147 176.000 0.138 0.000 0.978 77 Q CA 1.226 57.135 55.803 0.176 0.000 0.844 77 Q CB -0.165 28.637 28.738 0.107 0.000 0.898 77 Q HN 0.591 nan 8.270 nan 0.000 0.426 78 H N -0.003 119.116 119.070 0.081 0.000 2.545 78 H HA -0.067 4.489 4.556 0.001 0.000 0.282 78 H C 1.641 176.972 175.328 0.006 0.000 1.020 78 H CA 0.834 56.908 56.048 0.044 0.000 1.243 78 H CB 0.348 30.124 29.762 0.024 0.000 1.377 78 H HN 0.411 nan 8.280 nan 0.000 0.581 79 E N 0.173 120.420 120.200 0.078 0.000 2.371 79 E HA -0.099 4.252 4.350 0.001 0.000 0.194 79 E C -0.217 176.163 176.600 -0.367 0.000 1.012 79 E CA 0.304 56.615 56.400 -0.148 0.000 0.860 79 E CB 0.366 29.939 29.700 -0.213 0.000 0.811 79 E HN 0.400 nan 8.360 nan 0.000 0.502 80 Y N 0.323 120.628 120.300 0.008 0.000 2.617 80 Y HA 0.258 4.808 4.550 0.001 0.000 0.328 80 Y C 0.872 176.756 175.900 -0.027 0.000 0.946 80 Y CA -0.398 57.699 58.100 -0.006 0.000 1.241 80 Y CB 0.455 38.915 38.460 -0.000 0.000 1.226 80 Y HN -0.017 nan 8.280 nan 0.000 0.582 81 L N -0.416 120.832 121.223 0.041 0.000 2.187 81 L HA -0.226 4.115 4.340 0.001 0.000 0.213 81 L C 1.367 178.247 176.870 0.017 0.000 1.100 81 L CA 1.348 56.187 54.840 -0.002 0.000 0.765 81 L CB -0.042 42.003 42.059 -0.024 0.000 0.904 81 L HN 0.428 nan 8.230 nan 0.000 0.437 82 D N -0.219 120.203 120.400 0.037 0.000 2.234 82 D HA -0.112 4.528 4.640 0.001 0.000 0.205 82 D C 1.900 178.224 176.300 0.039 0.000 0.962 82 D CA 0.985 55.004 54.000 0.031 0.000 0.855 82 D CB 0.264 41.080 40.800 0.026 0.000 0.951 82 D HN 0.392 nan 8.370 nan 0.000 0.500 83 E N 0.129 120.373 120.200 0.072 0.000 2.201 83 E HA 0.186 4.537 4.350 0.001 0.000 0.193 83 E C 0.656 177.276 176.600 0.034 0.000 0.957 83 E CA 0.058 56.488 56.400 0.049 0.000 0.858 83 E CB 0.608 30.342 29.700 0.058 0.000 0.816 83 E HN 0.186 nan 8.360 nan 0.000 0.475 84 I N 1.873 122.469 120.570 0.043 0.000 2.396 84 I HA 0.069 4.240 4.170 0.001 0.000 0.289 84 I C 0.911 177.032 176.117 0.008 0.000 1.056 84 I CA 0.030 61.344 61.300 0.022 0.000 1.365 84 I CB 0.860 38.873 38.000 0.021 0.000 1.407 84 I HN 0.059 nan 8.210 nan 0.000 0.509 85 I N 4.126 124.702 120.570 0.010 0.000 2.385 85 I HA -0.044 4.126 4.170 0.001 0.000 0.244 85 I C 0.899 177.018 176.117 0.003 0.000 1.089 85 I CA 0.736 62.040 61.300 0.007 0.000 1.410 85 I CB -0.009 37.998 38.000 0.012 0.000 1.117 85 I HN 0.760 nan 8.210 nan 0.000 0.429 86 S N -0.429 115.277 115.700 0.010 0.000 2.643 86 S HA 0.540 5.010 4.470 0.001 0.000 0.266 86 S C -0.796 173.819 174.600 0.025 0.000 1.130 86 S CA -0.638 57.571 58.200 0.014 0.000 0.817 86 S CB 1.616 64.825 63.200 0.015 0.000 1.107 86 S HN 0.205 nan 8.310 nan 0.000 0.471 87 S N 0.168 115.889 115.700 0.036 0.000 2.546 87 S HA 0.777 5.247 4.470 0.001 0.000 0.274 87 S C -1.579 173.055 174.600 0.056 0.000 1.121 87 S CA -0.823 57.407 58.200 0.050 0.000 0.887 87 S CB 1.469 64.712 63.200 0.071 0.000 1.094 87 S HN 1.385 nan 8.310 nan 0.000 0.474 88 L N 2.241 123.494 121.223 0.049 0.000 2.322 88 L HA 0.635 4.976 4.340 0.001 0.000 0.281 88 L C -0.822 176.084 176.870 0.060 0.000 1.014 88 L CA -0.189 54.677 54.840 0.043 0.000 0.815 88 L CB 1.241 43.309 42.059 0.015 0.000 1.247 88 L HN 1.045 nan 8.230 nan 0.000 0.421 89 H N 3.448 122.480 119.070 -0.063 0.000 2.538 89 H HA 0.784 5.340 4.556 0.001 0.000 0.353 89 H C -1.606 173.572 175.328 -0.250 0.000 1.109 89 H CA -0.851 55.126 56.048 -0.119 0.000 1.192 89 H CB 1.737 31.446 29.762 -0.088 0.000 1.555 89 H HN 0.460 nan 8.280 nan 0.000 0.518 90 V N 5.478 125.301 119.914 -0.152 0.000 2.531 90 V HA 0.135 4.256 4.120 0.001 0.000 0.301 90 V C -0.602 175.404 176.094 -0.146 0.000 1.034 90 V CA -0.940 61.270 62.300 -0.151 0.000 0.865 90 V CB 1.383 33.140 31.823 -0.110 0.000 0.995 90 V HN 0.848 nan 8.190 nan 0.000 0.424 91 H N 6.305 125.465 119.070 0.149 0.000 3.004 91 H HA 0.294 4.851 4.556 0.001 0.000 0.267 91 H C 0.782 176.129 175.328 0.032 0.000 1.165 91 H CA -0.458 55.652 56.048 0.103 0.000 1.450 91 H CB 1.111 30.917 29.762 0.073 0.000 1.488 91 H HN 0.511 nan 8.280 nan 0.000 0.478 92 M N 1.697 121.353 119.600 0.095 0.000 2.077 92 M HA -0.083 4.398 4.480 0.001 0.000 0.261 92 M C 0.392 176.728 176.300 0.059 0.000 1.070 92 M CA 1.524 56.851 55.300 0.045 0.000 1.125 92 M CB -0.386 32.220 32.600 0.010 0.000 1.339 92 M HN 0.600 nan 8.290 nan 0.000 0.409 93 D N -2.754 117.692 120.400 0.076 0.000 2.825 93 D HA 0.109 4.750 4.640 0.001 0.000 0.327 93 D C 0.315 176.637 176.300 0.038 0.000 1.277 93 D CA -0.582 53.447 54.000 0.048 0.000 0.950 93 D CB 0.750 41.574 40.800 0.040 0.000 1.438 93 D HN 0.091 nan 8.370 nan 0.000 0.526 94 E N -1.331 118.838 120.200 -0.052 0.000 2.187 94 E HA -0.314 4.037 4.350 0.001 0.000 0.199 94 E C 0.673 177.151 176.600 -0.203 0.000 1.004 94 E CA 1.583 57.871 56.400 -0.187 0.000 0.813 94 E CB 0.013 29.490 29.700 -0.372 0.000 0.736 94 E HN 0.454 nan 8.360 nan 0.000 0.468 95 H N -1.323 117.805 119.070 0.097 0.000 2.788 95 H HA 0.224 4.780 4.556 0.001 0.000 0.262 95 H C 0.159 175.526 175.328 0.064 0.000 0.968 95 H CA -0.098 55.953 56.048 0.006 0.000 1.218 95 H CB 0.379 30.101 29.762 -0.066 0.000 1.443 95 H HN 0.022 nan 8.280 nan 0.000 0.478 96 N N 1.115 119.930 118.700 0.191 0.000 2.456 96 N HA 0.188 4.929 4.740 0.001 0.000 0.288 96 N C -0.555 174.984 175.510 0.048 0.000 1.059 96 N CA 0.030 53.139 53.050 0.098 0.000 0.946 96 N CB 1.849 40.369 38.487 0.055 0.000 1.150 96 N HN 0.058 nan 8.380 nan 0.000 0.479 97 C N 1.828 121.025 119.300 -0.172 0.000 2.493 97 C HA 0.573 5.033 4.460 0.001 0.000 0.326 97 C C 0.258 174.884 174.990 -0.606 0.000 1.200 97 C CA -0.884 57.895 59.018 -0.398 0.000 1.739 97 C CB 1.041 28.429 27.740 -0.587 0.000 2.300 97 C HN 0.609 nan 8.230 nan 0.000 0.500 98 L N 2.562 123.471 121.223 -0.524 0.000 2.341 98 L HA 0.663 5.004 4.340 0.001 0.000 0.278 98 L C -0.490 176.133 176.870 -0.411 0.000 1.005 98 L CA 0.119 54.746 54.840 -0.356 0.000 0.818 98 L CB 1.219 43.163 42.059 -0.192 0.000 1.259 98 L HN 0.839 nan 8.230 nan 0.000 0.418 99 E N 3.618 123.683 120.200 -0.225 0.000 2.292 99 E HA 0.449 4.800 4.350 0.001 0.000 0.272 99 E C -2.000 174.595 176.600 -0.008 0.000 0.881 99 E CA -0.677 55.663 56.400 -0.101 0.000 0.754 99 E CB 2.797 32.525 29.700 0.046 0.000 1.201 99 E HN 0.434 nan 8.360 nan 0.000 0.425 100 V N 6.505 126.421 119.914 0.003 0.000 2.444 100 V HA 0.514 4.634 4.120 0.001 0.000 0.294 100 V C -0.975 175.138 176.094 0.031 0.000 1.022 100 V CA -0.486 61.823 62.300 0.015 0.000 0.850 100 V CB 1.224 33.048 31.823 0.001 0.000 0.992 100 V HN 0.626 nan 8.190 nan 0.000 0.426 101 I N 7.077 127.668 120.570 0.035 0.000 2.354 101 I HA 0.439 4.609 4.170 0.001 0.000 0.292 101 I C -0.287 175.849 176.117 0.032 0.000 0.989 101 I CA -0.828 60.493 61.300 0.036 0.000 1.188 101 I CB 1.853 39.876 38.000 0.037 0.000 1.342 101 I HN 0.287 nan 8.210 nan 0.000 0.457 102 V N 7.199 127.131 119.914 0.031 0.000 2.432 102 V HA 0.376 4.497 4.120 0.001 0.000 0.275 102 V C 0.132 176.247 176.094 0.036 0.000 1.043 102 V CA -0.504 61.817 62.300 0.035 0.000 0.925 102 V CB 1.510 33.351 31.823 0.030 0.000 0.985 102 V HN 0.557 nan 8.190 nan 0.000 0.466 103 V N 2.496 122.440 119.914 0.050 0.000 2.823 103 V HA 0.825 4.946 4.120 0.001 0.000 0.312 103 V C -0.723 175.400 176.094 0.048 0.000 1.072 103 V CA -0.958 61.368 62.300 0.044 0.000 0.937 103 V CB 1.958 33.809 31.823 0.047 0.000 1.013 103 V HN 0.854 nan 8.190 nan 0.000 0.430 104 K N 1.513 121.924 120.400 0.019 0.000 2.535 104 K HA 0.776 5.096 4.320 0.001 0.000 0.251 104 K C -0.287 176.293 176.600 -0.035 0.000 0.942 104 K CA 0.329 56.613 56.287 -0.005 0.000 0.798 104 K CB 1.908 34.409 32.500 0.001 0.000 1.267 104 K HN 1.661 nan 8.250 nan 0.000 0.434 105 G N 2.169 110.917 108.800 -0.086 0.000 2.398 105 G HA2 0.012 3.972 3.960 0.001 0.000 0.251 105 G HA3 0.012 3.972 3.960 0.001 0.000 0.251 105 G C -1.560 173.230 174.900 -0.182 0.000 1.277 105 G CA -0.894 44.147 45.100 -0.098 0.000 0.927 105 G HN 0.517 nan 8.290 nan 0.000 0.477 106 E N 0.505 120.610 120.200 -0.158 0.000 2.354 106 E HA 0.461 4.812 4.350 0.001 0.000 0.269 106 E C 1.416 177.843 176.600 -0.289 0.000 1.036 106 E CA 0.094 56.368 56.400 -0.209 0.000 0.876 106 E CB 1.735 31.360 29.700 -0.125 0.000 1.009 106 E HN 0.728 nan 8.360 nan 0.000 0.416 107 A N 4.845 127.404 122.820 -0.435 0.000 1.873 107 A HA -0.280 4.040 4.320 0.001 0.000 0.218 107 A C 1.967 179.477 177.584 -0.123 0.000 1.193 107 A CA 1.932 53.662 52.037 -0.511 0.000 0.629 107 A CB -0.436 18.279 19.000 -0.475 0.000 0.826 107 A HN 0.646 nan 8.150 nan 0.000 0.447 108 K N 0.335 120.689 120.400 -0.076 0.000 2.097 108 K HA -0.172 4.149 4.320 0.001 0.000 0.206 108 K C 1.748 178.348 176.600 -0.001 0.000 1.049 108 K CA 2.043 58.325 56.287 -0.008 0.000 0.933 108 K CB -0.511 31.980 32.500 -0.015 0.000 0.717 108 K HN 0.463 nan 8.250 nan 0.000 0.442 109 K N 0.872 121.257 120.400 -0.026 0.000 2.025 109 K HA 0.082 4.402 4.320 0.001 0.000 0.207 109 K C 2.315 178.885 176.600 -0.049 0.000 1.049 109 K CA 1.113 57.395 56.287 -0.007 0.000 0.933 109 K CB -0.089 32.416 32.500 0.009 0.000 0.714 109 K HN 0.131 nan 8.250 nan 0.000 0.438 110 I N 1.001 121.550 120.570 -0.036 0.000 2.286 110 I HA -0.289 3.882 4.170 0.001 0.000 0.248 110 I C 1.897 178.053 176.117 0.065 0.000 1.115 110 I CA 1.286 62.594 61.300 0.013 0.000 1.392 110 I CB -0.188 37.881 38.000 0.115 0.000 1.065 110 I HN 0.154 nan 8.210 nan 0.000 0.418 111 K N 0.015 120.492 120.400 0.127 0.000 2.148 111 K HA -0.178 4.143 4.320 0.001 0.000 0.204 111 K C 2.067 178.677 176.600 0.018 0.000 1.050 111 K CA 1.238 57.588 56.287 0.105 0.000 0.942 111 K CB -0.178 32.404 32.500 0.136 0.000 0.724 111 K HN 0.153 nan 8.250 nan 0.000 0.446 112 M N 1.414 121.006 119.600 -0.012 0.000 2.156 112 M HA -0.038 4.442 4.480 0.001 0.000 0.264 112 M C 1.728 177.962 176.300 -0.111 0.000 1.067 112 M CA 1.417 56.699 55.300 -0.031 0.000 1.131 112 M CB -0.153 32.449 32.600 0.003 0.000 1.368 112 M HN 0.048 nan 8.290 nan 0.000 0.416 113 I N 0.029 120.447 120.570 -0.252 0.000 2.208 113 I HA -0.285 3.885 4.170 0.001 0.000 0.245 113 I C 2.359 178.374 176.117 -0.171 0.000 1.097 113 I CA 1.270 62.329 61.300 -0.402 0.000 1.363 113 I CB -0.815 36.865 38.000 -0.533 0.000 1.051 113 I HN 0.393 nan 8.210 nan 0.000 0.413 114 A N 0.311 123.076 122.820 -0.090 0.000 1.898 114 A HA -0.215 4.106 4.320 0.001 0.000 0.216 114 A C 1.976 179.543 177.584 -0.028 0.000 1.181 114 A CA 1.819 53.831 52.037 -0.041 0.000 0.620 114 A CB -0.520 18.470 19.000 -0.016 0.000 0.819 114 A HN 0.325 nan 8.150 nan 0.000 0.442 115 D N 0.047 120.433 120.400 -0.024 0.000 2.092 115 D HA -0.149 4.492 4.640 0.001 0.000 0.193 115 D C 1.944 178.241 176.300 -0.006 0.000 0.994 115 D CA 1.532 55.527 54.000 -0.009 0.000 0.828 115 D CB -0.271 40.528 40.800 -0.001 0.000 0.963 115 D HN 0.488 nan 8.370 nan 0.000 0.450 116 K N 0.191 120.585 120.400 -0.009 0.000 2.057 116 K HA -0.071 4.249 4.320 0.001 0.000 0.207 116 K C 2.398 179.001 176.600 0.004 0.000 1.049 116 K CA 0.643 56.935 56.287 0.009 0.000 0.931 116 K CB -0.156 32.365 32.500 0.035 0.000 0.714 116 K HN 0.150 nan 8.250 nan 0.000 0.440 117 L N 0.809 122.026 121.223 -0.009 0.000 2.027 117 L HA -0.166 4.175 4.340 0.001 0.000 0.206 117 L C 2.338 179.208 176.870 -0.000 0.000 1.074 117 L CA 1.092 55.929 54.840 -0.004 0.000 0.745 117 L CB -0.451 41.605 42.059 -0.005 0.000 0.898 117 L HN 0.165 nan 8.230 nan 0.000 0.433 118 L N -0.326 120.898 121.223 0.001 0.000 2.201 118 L HA -0.129 4.212 4.340 0.001 0.000 0.212 118 L C 2.617 179.488 176.870 0.002 0.000 1.105 118 L CA 1.247 56.091 54.840 0.006 0.000 0.775 118 L CB -0.549 41.513 42.059 0.005 0.000 0.913 118 L HN 0.381 nan 8.230 nan 0.000 0.440 119 S N -0.820 114.880 115.700 0.000 0.000 2.603 119 S HA 0.042 4.512 4.470 0.001 0.000 0.220 119 S C 0.703 175.301 174.600 -0.004 0.000 0.967 119 S CA -0.303 57.897 58.200 -0.001 0.000 0.920 119 S CB -0.339 62.863 63.200 0.003 0.000 0.773 119 S HN 0.071 nan 8.310 nan 0.000 0.529 120 L N 2.345 123.563 121.223 -0.008 0.000 2.453 120 L HA 0.321 4.662 4.340 0.001 0.000 0.272 120 L C 1.484 178.343 176.870 -0.018 0.000 1.182 120 L CA 0.125 54.955 54.840 -0.016 0.000 0.858 120 L CB 0.476 42.517 42.059 -0.030 0.000 1.120 120 L HN 0.117 nan 8.230 nan 0.000 0.474 121 K N 2.994 123.383 120.400 -0.019 0.000 2.032 121 K HA -0.117 4.203 4.320 0.001 0.000 0.209 121 K C 1.704 178.291 176.600 -0.022 0.000 1.048 121 K CA 1.787 58.062 56.287 -0.019 0.000 0.927 121 K CB -0.621 31.869 32.500 -0.017 0.000 0.712 121 K HN 0.809 nan 8.250 nan 0.000 0.441 122 G N -0.325 108.462 108.800 -0.023 0.000 2.470 122 G HA2 -0.085 3.876 3.960 0.001 0.000 0.220 122 G HA3 -0.085 3.876 3.960 0.001 0.000 0.220 122 G C -0.027 174.887 174.900 0.022 0.000 1.121 122 G CA 0.490 45.585 45.100 -0.008 0.000 0.766 122 G HN 0.170 nan 8.290 nan 0.000 0.553 123 V N 1.151 121.068 119.914 0.006 0.000 2.446 123 V HA 0.099 4.220 4.120 0.001 0.000 0.276 123 V C 1.088 177.160 176.094 -0.036 0.000 1.030 123 V CA 0.184 62.507 62.300 0.038 0.000 1.033 123 V CB 1.169 33.010 31.823 0.029 0.000 0.993 123 V HN 0.351 nan 8.190 nan 0.000 0.477 124 K N 3.283 123.623 120.400 -0.100 0.000 2.128 124 K HA 0.151 4.471 4.320 0.001 0.000 0.202 124 K C 0.280 176.511 176.600 -0.615 0.000 1.050 124 K CA 0.701 56.758 56.287 -0.383 0.000 0.966 124 K CB 0.165 32.362 32.500 -0.505 0.000 0.759 124 K HN 0.701 nan 8.250 nan 0.000 0.454 125 H N -1.312 117.783 119.070 0.040 0.000 2.961 125 H HA 0.563 5.119 4.556 0.001 0.000 0.371 125 H C -0.348 174.996 175.328 0.027 0.000 1.190 125 H CA -0.798 55.263 56.048 0.023 0.000 1.138 125 H CB 2.247 32.014 29.762 0.009 0.000 1.816 125 H HN 0.261 nan 8.280 nan 0.000 0.551 126 G N 0.521 109.404 108.800 0.138 0.000 2.519 126 G HA2 0.424 4.384 3.960 0.001 0.000 0.292 126 G HA3 0.424 4.384 3.960 0.001 0.000 0.292 126 G C -1.778 173.147 174.900 0.042 0.000 1.507 126 G CA -0.703 44.443 45.100 0.077 0.000 0.806 126 G HN 0.455 nan 8.290 nan 0.000 0.523 127 K N -0.195 120.216 120.400 0.019 0.000 2.569 127 K HA 0.593 4.913 4.320 0.001 0.000 0.259 127 K C -1.633 174.951 176.600 -0.026 0.000 0.932 127 K CA -0.717 55.566 56.287 -0.008 0.000 0.833 127 K CB 1.866 34.358 32.500 -0.013 0.000 1.340 127 K HN 0.857 nan 8.250 nan 0.000 0.429 128 L N 4.201 125.393 121.223 -0.051 0.000 2.292 128 L HA 0.670 5.010 4.340 0.001 0.000 0.284 128 L C -1.325 175.465 176.870 -0.133 0.000 1.065 128 L CA -0.291 54.502 54.840 -0.078 0.000 0.806 128 L CB 1.534 43.538 42.059 -0.091 0.000 1.175 128 L HN 0.381 nan 8.230 nan 0.000 0.431 129 V N 6.702 126.538 119.914 -0.130 0.000 2.370 129 V HA 0.417 4.537 4.120 0.001 0.000 0.283 129 V C 0.210 176.144 176.094 -0.267 0.000 1.023 129 V CA -0.411 61.792 62.300 -0.162 0.000 0.857 129 V CB 1.427 33.203 31.823 -0.079 0.000 0.985 129 V HN 0.815 nan 8.190 nan 0.000 0.443 130 M N 4.609 123.918 119.600 -0.485 0.000 2.080 130 M HA 0.447 4.928 4.480 0.001 0.000 0.350 130 M C 0.086 176.195 176.300 -0.318 0.000 1.173 130 M CA 0.326 55.082 55.300 -0.907 0.000 1.052 130 M CB 1.487 33.039 32.600 -1.746 0.000 1.577 130 M HN 0.784 nan 8.290 nan 0.000 0.455 131 T N 0.767 115.396 114.554 0.126 0.000 2.565 131 T HA 0.594 4.945 4.350 0.001 0.000 0.266 131 T C -1.080 173.842 174.700 0.370 0.000 0.905 131 T CA -0.500 61.722 62.100 0.203 0.000 1.122 131 T CB 1.925 70.858 68.868 0.110 0.000 1.437 131 T HN 0.636 nan 8.240 nan 0.000 0.506 132 S N -0.904 114.922 115.700 0.211 0.000 2.677 132 S HA 0.523 4.994 4.470 0.001 0.000 0.304 132 S C 1.160 175.818 174.600 0.097 0.000 1.108 132 S CA 0.287 58.582 58.200 0.160 0.000 0.944 132 S CB 1.276 64.552 63.200 0.126 0.000 1.127 132 S HN 0.954 nan 8.310 nan 0.000 0.511 133 T N -0.592 113.997 114.554 0.057 0.000 3.100 133 T HA 0.319 4.670 4.350 0.001 0.000 0.253 133 T C 1.590 176.311 174.700 0.036 0.000 1.118 133 T CA 0.957 63.078 62.100 0.035 0.000 1.058 133 T CB -0.520 68.353 68.868 0.008 0.000 0.953 133 T HN 1.786 nan 8.240 nan 0.000 0.515 134 G N 1.946 110.773 108.800 0.046 0.000 2.284 134 G HA2 -0.427 3.533 3.960 0.001 0.000 0.261 134 G HA3 -0.427 3.533 3.960 0.001 0.000 0.261 134 G C 0.877 175.798 174.900 0.034 0.000 0.997 134 G CA 0.906 46.032 45.100 0.044 0.000 0.621 134 G HN 0.675 nan 8.290 nan 0.000 0.534 135 K N 0.988 121.403 120.400 0.025 0.000 2.044 135 K HA -0.195 4.125 4.320 0.001 0.000 0.210 135 K C 2.074 178.686 176.600 0.021 0.000 1.049 135 K CA 1.996 58.294 56.287 0.018 0.000 0.927 135 K CB -0.165 32.340 32.500 0.008 0.000 0.713 135 K HN 0.493 nan 8.250 nan 0.000 0.443 136 E N 0.984 121.199 120.200 0.024 0.000 2.403 136 E HA 0.058 4.408 4.350 0.001 0.000 0.188 136 E C 0.162 176.786 176.600 0.040 0.000 1.056 136 E CA 0.024 56.441 56.400 0.028 0.000 0.892 136 E CB -0.150 29.564 29.700 0.024 0.000 1.049 136 E HN 0.326 nan 8.360 nan 0.000 0.465 137 L N -0.229 121.020 121.223 0.044 0.000 2.250 137 L HA 0.696 5.036 4.340 0.001 0.000 0.252 137 L C -0.370 176.530 176.870 0.049 0.000 1.054 137 L CA -1.307 53.565 54.840 0.053 0.000 0.856 137 L CB 2.175 44.273 42.059 0.064 0.000 1.443 137 L HN 0.005 nan 8.230 nan 0.000 0.427 138 V N 0.000 119.947 119.914 0.055 0.000 2.409 138 V HA 0.000 4.121 4.120 0.001 0.000 0.244 138 V CA 0.000 62.331 62.300 0.052 0.000 1.235 138 V CB 0.000 31.849 31.823 0.044 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556