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 2bj1_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 TST 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N 1.619 121.829 120.200 0.017 0.000 2.640 2 E HA 0.374 4.724 4.350 0.000 0.000 0.360 2 E C -1.792 174.823 176.600 0.025 0.000 1.014 2 E CA -0.017 56.393 56.400 0.018 0.000 0.757 2 E CB 0.735 30.444 29.700 0.014 0.000 1.565 2 E HN 0.383 nan 8.360 nan 0.000 0.381 3 L N 5.147 126.387 121.223 0.028 0.000 2.360 3 L HA 0.473 4.813 4.340 0.000 0.000 0.276 3 L C 0.627 177.525 176.870 0.047 0.000 1.121 3 L CA -0.551 54.312 54.840 0.039 0.000 0.845 3 L CB 0.112 42.192 42.059 0.034 0.000 1.143 3 L HN 0.520 nan 8.230 nan 0.000 0.452 4 I N 0.883 121.495 120.570 0.070 0.000 2.418 4 I HA 0.550 4.720 4.170 0.000 0.000 0.287 4 I C -0.409 175.796 176.117 0.146 0.000 1.008 4 I CA -0.800 60.552 61.300 0.088 0.000 1.104 4 I CB 1.756 39.803 38.000 0.079 0.000 1.264 4 I HN 0.676 nan 8.210 nan 0.000 0.438 5 R N 6.288 126.854 120.500 0.109 0.000 2.349 5 R HA 0.671 5.011 4.340 0.000 0.000 0.299 5 R C -1.505 174.878 176.300 0.138 0.000 1.027 5 R CA -0.333 55.811 56.100 0.074 0.000 0.958 5 R CB 1.140 31.438 30.300 -0.003 0.000 1.047 5 R HN 0.754 nan 8.270 nan 0.000 0.468 6 F N -0.029 119.918 119.950 -0.005 0.000 2.643 6 F HA 0.610 5.137 4.527 -0.000 0.000 0.314 6 F C -1.113 174.681 175.800 -0.011 0.000 1.096 6 F CA -1.097 56.897 58.000 -0.009 0.000 0.953 6 F CB 1.577 40.570 39.000 -0.013 0.000 1.345 6 F HN 0.368 nan 8.300 nan 0.000 0.468 7 S N 1.301 116.971 115.700 -0.050 0.000 2.568 7 S HA 0.893 5.363 4.470 0.000 0.000 0.302 7 S C -0.881 173.726 174.600 0.010 0.000 1.082 7 S CA -0.724 57.398 58.200 -0.131 0.000 1.009 7 S CB 1.027 64.196 63.200 -0.053 0.000 1.069 7 S HN 0.852 nan 8.310 nan 0.000 0.500 8 I N 0.136 120.679 120.570 -0.046 0.000 2.686 8 I HA 0.610 4.780 4.170 0.000 0.000 0.295 8 I C -0.526 175.584 176.117 -0.013 0.000 1.114 8 I CA -0.753 60.559 61.300 0.020 0.000 1.038 8 I CB 2.067 40.090 38.000 0.038 0.000 1.238 8 I HN 0.460 nan 8.210 nan 0.000 0.420 9 S N 5.861 121.559 115.700 -0.004 0.000 2.457 9 S HA 0.726 5.196 4.470 0.000 0.000 0.289 9 S C -0.667 173.918 174.600 -0.024 0.000 1.163 9 S CA -0.547 57.645 58.200 -0.014 0.000 1.078 9 S CB 0.616 63.811 63.200 -0.008 0.000 0.987 9 S HN 0.606 nan 8.310 nan 0.000 0.482 10 I N 5.925 126.477 120.570 -0.029 0.000 2.692 10 I HA 0.450 4.620 4.170 0.000 0.000 0.293 10 I C -2.284 173.815 176.117 -0.029 0.000 1.200 10 I CA -2.390 58.888 61.300 -0.038 0.000 1.036 10 I CB 2.317 40.283 38.000 -0.057 0.000 1.258 10 I HN 0.477 nan 8.210 nan 0.000 0.421 11 P HA -0.014 nan 4.420 nan 0.000 0.258 11 P C 0.533 177.825 177.300 -0.014 0.000 1.172 11 P CA 0.409 63.497 63.100 -0.019 0.000 0.762 11 P CB 1.121 32.809 31.700 -0.021 0.000 0.764 12 S N 3.473 119.169 115.700 -0.007 0.000 2.392 12 S HA -0.206 4.264 4.470 0.000 0.000 0.232 12 S C 1.692 176.295 174.600 0.006 0.000 1.041 12 S CA 1.268 59.468 58.200 -0.000 0.000 1.026 12 S CB -0.254 62.946 63.200 -0.001 0.000 0.845 12 S HN 0.365 nan 8.310 nan 0.000 0.465 13 K N 0.732 121.134 120.400 0.003 0.000 2.032 13 K HA -0.075 4.245 4.320 0.000 0.000 0.209 13 K C 2.095 178.703 176.600 0.013 0.000 1.048 13 K CA 1.096 57.388 56.287 0.007 0.000 0.927 13 K CB -1.159 31.343 32.500 0.003 0.000 0.712 13 K HN 0.416 nan 8.250 nan 0.000 0.441 14 L N 1.455 122.681 121.223 0.004 0.000 1.970 14 L HA -0.155 4.185 4.340 0.000 0.000 0.212 14 L C 2.274 179.162 176.870 0.030 0.000 1.071 14 L CA 1.370 56.211 54.840 0.001 0.000 0.751 14 L CB -0.880 41.160 42.059 -0.032 0.000 0.889 14 L HN 0.112 nan 8.230 nan 0.000 0.432 15 L N -0.344 120.894 121.223 0.024 0.000 2.263 15 L HA -0.227 4.113 4.340 0.000 0.000 0.216 15 L C 2.351 179.291 176.870 0.117 0.000 1.111 15 L CA 1.984 56.871 54.840 0.078 0.000 0.773 15 L CB -0.812 41.274 42.059 0.045 0.000 0.906 15 L HN 0.586 nan 8.230 nan 0.000 0.439 16 E N -0.892 119.349 120.200 0.068 0.000 2.122 16 E HA -0.239 4.111 4.350 0.000 0.000 0.190 16 E C 2.083 178.719 176.600 0.060 0.000 0.977 16 E CA 0.554 56.985 56.400 0.052 0.000 0.820 16 E CB 0.056 29.772 29.700 0.027 0.000 0.770 16 E HN 0.343 nan 8.360 nan 0.000 0.462 17 K N 0.278 120.721 120.400 0.071 0.000 2.097 17 K HA -0.165 4.155 4.320 0.000 0.000 0.206 17 K C 1.726 178.396 176.600 0.116 0.000 1.049 17 K CA 1.081 57.410 56.287 0.070 0.000 0.933 17 K CB -0.542 31.995 32.500 0.061 0.000 0.717 17 K HN 0.116 nan 8.250 nan 0.000 0.442 18 F N 2.004 121.931 119.950 -0.039 0.000 2.031 18 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 18 F C 1.483 177.248 175.800 -0.058 0.000 1.133 18 F CA 2.059 60.025 58.000 -0.056 0.000 1.188 18 F CB -0.835 38.126 39.000 -0.066 0.000 0.974 18 F HN 0.124 nan 8.300 nan 0.000 0.473 19 D N -0.032 120.333 120.400 -0.058 0.000 2.172 19 D HA -0.257 4.383 4.640 0.000 0.000 0.196 19 D C 2.235 178.450 176.300 -0.141 0.000 0.999 19 D CA 1.509 55.410 54.000 -0.164 0.000 0.856 19 D CB -0.556 40.215 40.800 -0.048 0.000 0.934 19 D HN 0.505 nan 8.370 nan 0.000 0.453 20 Q N -0.128 119.629 119.800 -0.071 0.000 1.990 20 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 20 Q C 2.401 178.362 176.000 -0.065 0.000 0.980 20 Q CA 0.826 56.599 55.803 -0.049 0.000 0.832 20 Q CB -0.074 28.655 28.738 -0.015 0.000 0.897 20 Q HN 0.285 nan 8.270 nan 0.000 0.427 21 I N 0.801 121.331 120.570 -0.068 0.000 2.127 21 I HA -0.318 3.852 4.170 0.000 0.000 0.241 21 I C 2.557 178.605 176.117 -0.114 0.000 1.075 21 I CA 1.110 62.374 61.300 -0.060 0.000 1.334 21 I CB -0.363 37.625 38.000 -0.020 0.000 1.040 21 I HN 0.392 nan 8.210 nan 0.000 0.405 22 I N 0.959 121.354 120.570 -0.292 0.000 2.208 22 I HA -0.348 3.822 4.170 0.000 0.000 0.245 22 I C 2.536 178.584 176.117 -0.116 0.000 1.097 22 I CA 1.835 62.908 61.300 -0.378 0.000 1.363 22 I CB -0.080 37.402 38.000 -0.864 0.000 1.051 22 I HN 0.273 nan 8.210 nan 0.000 0.413 23 E N 1.272 121.398 120.200 -0.124 0.000 2.085 23 E HA -0.334 4.016 4.350 0.000 0.000 0.194 23 E C 1.892 178.487 176.600 -0.009 0.000 0.994 23 E CA 2.036 58.406 56.400 -0.049 0.000 0.801 23 E CB -0.212 29.455 29.700 -0.055 0.000 0.743 23 E HN 0.595 nan 8.360 nan 0.000 0.453 24 E N 0.497 120.689 120.200 -0.014 0.000 2.051 24 E HA -0.151 4.199 4.350 0.000 0.000 0.192 24 E C 2.032 178.649 176.600 0.027 0.000 0.991 24 E CA 1.839 58.242 56.400 0.004 0.000 0.799 24 E CB -0.563 29.137 29.700 -0.001 0.000 0.748 24 E HN 0.487 nan 8.360 nan 0.000 0.449 25 I N -0.529 120.081 120.570 0.067 0.000 2.423 25 I HA -0.133 4.037 4.170 0.000 0.000 0.254 25 I C 1.612 177.755 176.117 0.043 0.000 1.151 25 I CA 1.300 62.662 61.300 0.104 0.000 1.421 25 I CB -0.302 37.861 38.000 0.271 0.000 1.079 25 I HN 0.523 nan 8.210 nan 0.000 0.431 26 G N -0.948 107.883 108.800 0.052 0.000 2.175 26 G HA2 -0.222 3.738 3.960 0.000 0.000 0.182 26 G HA3 -0.222 3.738 3.960 0.000 0.000 0.182 26 G C 0.008 174.876 174.900 -0.053 0.000 1.003 26 G CA -0.707 44.377 45.100 -0.026 0.000 0.666 26 G HN 0.175 nan 8.290 nan 0.000 0.506 27 Y N 1.286 121.548 120.300 -0.063 0.000 2.457 27 Y HA 0.362 4.912 4.550 0.000 0.000 0.341 27 Y C 1.836 177.699 175.900 -0.061 0.000 1.240 27 Y CA 0.852 58.913 58.100 -0.065 0.000 1.437 27 Y CB 0.612 39.013 38.460 -0.098 0.000 1.328 27 Y HN 0.267 nan 8.280 nan 0.000 0.588 28 E N 0.973 121.236 120.200 0.104 0.000 2.170 28 E HA -0.017 4.333 4.350 0.000 0.000 0.191 28 E C -0.304 176.323 176.600 0.045 0.000 0.981 28 E CA 0.908 57.336 56.400 0.047 0.000 0.830 28 E CB 0.105 29.819 29.700 0.023 0.000 0.775 28 E HN 0.776 nan 8.360 nan 0.000 0.470 29 N N -1.799 116.943 118.700 0.070 0.000 3.449 29 N HA 0.231 4.971 4.740 0.000 0.000 0.312 29 N C 0.021 175.523 175.510 -0.014 0.000 1.557 29 N CA -0.787 52.273 53.050 0.018 0.000 0.864 29 N CB 0.825 39.322 38.487 0.016 0.000 1.799 29 N HN -0.281 nan 8.380 nan 0.000 0.554 30 R N -0.185 120.300 120.500 -0.024 0.000 2.052 30 R HA 0.170 4.510 4.340 0.000 0.000 0.224 30 R C 1.620 177.947 176.300 0.044 0.000 1.149 30 R CA 1.470 57.565 56.100 -0.008 0.000 0.962 30 R CB -0.537 29.799 30.300 0.060 0.000 0.856 30 R HN 0.561 nan 8.270 nan 0.000 0.433 31 S N 1.320 117.039 115.700 0.033 0.000 2.389 31 S HA -0.291 4.179 4.470 0.000 0.000 0.231 31 S C 1.781 176.426 174.600 0.075 0.000 1.052 31 S CA 1.740 59.963 58.200 0.037 0.000 1.053 31 S CB -0.342 62.867 63.200 0.015 0.000 0.886 31 S HN 0.380 nan 8.310 nan 0.000 0.456 32 E N 0.925 121.180 120.200 0.092 0.000 2.038 32 E HA -0.188 4.162 4.350 0.000 0.000 0.195 32 E C 2.324 179.045 176.600 0.201 0.000 1.000 32 E CA 1.166 57.664 56.400 0.164 0.000 0.803 32 E CB -0.270 29.570 29.700 0.234 0.000 0.750 32 E HN 0.533 nan 8.360 nan 0.000 0.448 33 A N 0.827 123.666 122.820 0.031 0.000 1.898 33 A HA -0.136 4.184 4.320 0.000 0.000 0.216 33 A C 2.143 179.758 177.584 0.052 0.000 1.181 33 A CA 1.139 53.020 52.037 -0.261 0.000 0.620 33 A CB -0.600 17.860 19.000 -0.900 0.000 0.819 33 A HN 0.285 nan 8.150 nan 0.000 0.442 34 I N -0.689 119.967 120.570 0.142 0.000 2.264 34 I HA -0.288 3.882 4.170 0.000 0.000 0.248 34 I C 2.701 178.876 176.117 0.097 0.000 1.111 34 I CA 1.294 62.671 61.300 0.129 0.000 1.382 34 I CB -0.418 37.645 38.000 0.104 0.000 1.060 34 I HN 0.308 nan 8.210 nan 0.000 0.418 35 R N 0.596 121.162 120.500 0.109 0.000 2.092 35 R HA -0.142 4.198 4.340 0.000 0.000 0.231 35 R C 1.868 178.231 176.300 0.106 0.000 1.119 35 R CA 1.429 57.593 56.100 0.106 0.000 0.970 35 R CB -0.393 29.970 30.300 0.105 0.000 0.864 35 R HN 0.344 nan 8.270 nan 0.000 0.440 36 D N 1.065 121.544 120.400 0.132 0.000 2.087 36 D HA -0.156 4.484 4.640 0.000 0.000 0.192 36 D C 2.051 178.420 176.300 0.114 0.000 0.993 36 D CA 1.137 55.221 54.000 0.140 0.000 0.828 36 D CB -0.400 40.527 40.800 0.210 0.000 0.968 36 D HN 0.081 nan 8.370 nan 0.000 0.448 37 L N 0.403 121.688 121.223 0.104 0.000 2.010 37 L HA -0.248 4.092 4.340 0.000 0.000 0.219 37 L C 2.588 179.515 176.870 0.095 0.000 1.077 37 L CA 1.103 55.992 54.840 0.081 0.000 0.773 37 L CB -0.541 41.534 42.059 0.027 0.000 0.892 37 L HN 0.091 nan 8.230 nan 0.000 0.436 38 I N -1.003 119.614 120.570 0.078 0.000 2.142 38 I HA -0.285 3.885 4.170 0.000 0.000 0.240 38 I C 2.866 179.068 176.117 0.142 0.000 1.078 38 I CA 1.255 62.614 61.300 0.099 0.000 1.343 38 I CB -0.374 37.666 38.000 0.067 0.000 1.046 38 I HN 0.174 nan 8.210 nan 0.000 0.405 39 R N 0.651 121.208 120.500 0.095 0.000 2.091 39 R HA -0.205 4.135 4.340 0.000 0.000 0.238 39 R C 1.921 178.247 176.300 0.044 0.000 1.136 39 R CA 2.197 58.333 56.100 0.060 0.000 0.959 39 R CB -0.394 29.936 30.300 0.050 0.000 0.856 39 R HN 0.375 nan 8.270 nan 0.000 0.437 40 D N -0.306 120.138 120.400 0.073 0.000 2.097 40 D HA -0.167 4.473 4.640 0.000 0.000 0.195 40 D C 1.484 177.824 176.300 0.066 0.000 0.989 40 D CA 1.078 55.109 54.000 0.053 0.000 0.827 40 D CB -0.240 40.613 40.800 0.089 0.000 0.966 40 D HN 0.113 nan 8.370 nan 0.000 0.456 41 F N 1.374 121.314 119.950 -0.017 0.000 2.027 41 F HA -0.296 4.231 4.527 0.000 0.000 0.297 41 F C 2.030 177.821 175.800 -0.015 0.000 1.129 41 F CA 1.597 59.590 58.000 -0.011 0.000 1.195 41 F CB -0.242 38.741 39.000 -0.029 0.000 0.960 41 F HN -0.076 nan 8.300 nan 0.000 0.485 42 I N 0.523 121.026 120.570 -0.113 0.000 2.145 42 I HA -0.389 3.781 4.170 0.000 0.000 0.244 42 I C 2.354 178.323 176.117 -0.246 0.000 1.075 42 I CA 1.935 63.104 61.300 -0.218 0.000 1.332 42 I CB -0.745 37.210 38.000 -0.075 0.000 1.033 42 I HN 0.290 nan 8.210 nan 0.000 0.410 43 I N 0.019 120.440 120.570 -0.248 0.000 2.163 43 I HA -0.240 3.930 4.170 0.000 0.000 0.240 43 I C 2.825 178.619 176.117 -0.539 0.000 1.081 43 I CA 1.095 62.141 61.300 -0.423 0.000 1.353 43 I CB -0.561 37.180 38.000 -0.431 0.000 1.054 43 I HN 0.204 nan 8.210 nan 0.000 0.407 44 R N 0.296 120.606 120.500 -0.317 0.000 2.159 44 R HA -0.226 4.114 4.340 0.000 0.000 0.237 44 R C 2.369 178.625 176.300 -0.074 0.000 1.131 44 R CA 1.524 57.560 56.100 -0.108 0.000 0.982 44 R CB -0.510 29.805 30.300 0.026 0.000 0.868 44 R HN 0.523 nan 8.270 nan 0.000 0.453 45 H N 0.516 119.386 119.070 -0.333 0.000 2.333 45 H HA -0.027 4.529 4.556 0.000 0.000 0.302 45 H C 1.285 176.503 175.328 -0.184 0.000 1.075 45 H CA 1.438 57.284 56.048 -0.336 0.000 1.348 45 H CB 0.252 29.620 29.762 -0.657 0.000 1.393 45 H HN 0.323 nan 8.280 nan 0.000 0.509 46 E N -0.380 119.732 120.200 -0.147 0.000 2.267 46 E HA -0.195 4.155 4.350 0.000 0.000 0.197 46 E C 1.971 178.565 176.600 -0.010 0.000 0.998 46 E CA 0.521 56.855 56.400 -0.110 0.000 0.830 46 E CB 0.020 29.642 29.700 -0.130 0.000 0.751 46 E HN 0.529 nan 8.360 nan 0.000 0.491 47 W N 1.232 122.463 121.300 -0.115 0.000 2.444 47 W HA -0.072 4.588 4.660 0.000 0.000 0.308 47 W C 2.302 178.745 176.519 -0.128 0.000 1.183 47 W CA 0.452 57.739 57.345 -0.096 0.000 1.340 47 W CB -0.945 28.473 29.460 -0.070 0.000 1.138 47 W HN 0.075 nan 8.180 nan 0.000 0.510 48 E N 0.688 120.943 120.200 0.092 0.000 2.147 48 E HA -0.175 4.175 4.350 0.000 0.000 0.199 48 E C 1.776 178.308 176.600 -0.113 0.000 1.005 48 E CA 1.749 58.120 56.400 -0.048 0.000 0.810 48 E CB -0.227 29.394 29.700 -0.132 0.000 0.736 48 E HN 0.128 nan 8.360 nan 0.000 0.460 49 V N 0.016 119.820 119.914 -0.183 0.000 3.052 49 V HA 0.023 4.143 4.120 0.000 0.000 0.254 49 V C 2.430 178.492 176.094 -0.054 0.000 1.100 49 V CA 0.926 63.137 62.300 -0.149 0.000 1.112 49 V CB -0.550 31.150 31.823 -0.204 0.000 0.738 49 V HN 0.334 nan 8.190 nan 0.000 0.469 50 G N 0.955 109.751 108.800 -0.006 0.000 2.624 50 G HA2 -0.449 3.511 3.960 0.000 0.000 0.221 50 G HA3 -0.449 3.511 3.960 0.000 0.000 0.221 50 G C 0.930 175.835 174.900 0.010 0.000 1.169 50 G CA 1.646 46.767 45.100 0.036 0.000 0.771 50 G HN 0.719 nan 8.290 nan 0.000 0.598 51 N N -1.405 117.291 118.700 -0.007 0.000 2.829 51 N HA -0.143 4.597 4.740 0.000 0.000 0.250 51 N C 0.503 176.004 175.510 -0.014 0.000 1.090 51 N CA 1.439 54.481 53.050 -0.013 0.000 0.781 51 N CB -0.974 37.508 38.487 -0.009 0.000 1.124 51 N HN 0.590 nan 8.380 nan 0.000 0.559 52 E N -0.162 120.026 120.200 -0.019 0.000 3.319 52 E HA 0.424 4.774 4.350 0.000 0.000 0.355 52 E C -0.283 176.286 176.600 -0.050 0.000 0.486 52 E CA -0.382 56.002 56.400 -0.028 0.000 2.305 52 E CB 0.208 29.894 29.700 -0.022 0.000 2.119 52 E HN 0.143 nan 8.360 nan 0.000 0.464 53 E N 0.859 121.019 120.200 -0.068 0.000 2.145 53 E HA 0.423 4.773 4.350 0.000 0.000 0.270 53 E C -1.036 175.486 176.600 -0.131 0.000 0.906 53 E CA -0.463 55.888 56.400 -0.081 0.000 0.761 53 E CB 1.602 31.265 29.700 -0.062 0.000 1.116 53 E HN 0.297 nan 8.360 nan 0.000 0.408 54 V N -1.104 118.729 119.914 -0.136 0.000 3.007 54 V HA 0.936 5.056 4.120 0.000 0.000 0.311 54 V C -0.530 175.483 176.094 -0.136 0.000 1.120 54 V CA -1.253 60.938 62.300 -0.182 0.000 0.980 54 V CB 1.875 33.562 31.823 -0.227 0.000 1.033 54 V HN 0.630 nan 8.190 nan 0.000 0.429 55 A N 1.419 124.153 122.820 -0.143 0.000 2.318 55 A HA 1.032 5.352 4.320 0.000 0.000 0.324 55 A C 0.135 177.655 177.584 -0.108 0.000 1.170 55 A CA 0.031 52.006 52.037 -0.104 0.000 0.810 55 A CB 1.252 20.198 19.000 -0.089 0.000 1.198 55 A HN 2.039 nan 8.150 nan 0.000 0.484 56 G N -0.051 108.700 108.800 -0.083 0.000 2.672 56 G HA2 0.683 4.643 3.960 0.000 0.000 0.292 56 G HA3 0.683 4.643 3.960 0.000 0.000 0.292 56 G C -0.696 174.175 174.900 -0.049 0.000 1.375 56 G CA 0.024 45.081 45.100 -0.072 0.000 0.890 56 G HN 1.322 nan 8.290 nan 0.000 0.476 57 T N -1.249 113.284 114.554 -0.036 0.000 2.840 57 T HA 0.640 4.990 4.350 0.000 0.000 0.287 57 T C -0.509 174.183 174.700 -0.013 0.000 0.991 57 T CA -0.538 61.549 62.100 -0.021 0.000 0.964 57 T CB 1.067 69.927 68.868 -0.013 0.000 0.954 57 T HN 0.385 nan 8.240 nan 0.000 0.438 58 I N 3.888 124.451 120.570 -0.011 0.000 2.337 58 I HA 0.239 4.409 4.170 0.000 0.000 0.285 58 I C 0.272 176.397 176.117 0.013 0.000 1.041 58 I CA -0.610 60.688 61.300 -0.003 0.000 1.199 58 I CB 1.112 39.102 38.000 -0.016 0.000 1.370 58 I HN 0.675 nan 8.210 nan 0.000 0.470 59 T N 7.792 122.360 114.554 0.024 0.000 2.817 59 T HA 0.617 4.967 4.350 0.000 0.000 0.293 59 T C -0.044 174.691 174.700 0.059 0.000 0.964 59 T CA -0.159 61.962 62.100 0.035 0.000 1.085 59 T CB 0.747 69.636 68.868 0.035 0.000 0.921 59 T HN 0.500 nan 8.240 nan 0.000 0.502 60 I N -0.611 120.003 120.570 0.074 0.000 2.752 60 I HA 0.786 4.956 4.170 0.000 0.000 0.295 60 I C -1.407 174.785 176.117 0.126 0.000 1.219 60 I CA -1.402 59.967 61.300 0.114 0.000 1.030 60 I CB 2.124 40.197 38.000 0.121 0.000 1.259 60 I HN 0.234 nan 8.210 nan 0.000 0.423 61 V N 5.451 125.429 119.914 0.107 0.000 2.540 61 V HA 0.643 4.763 4.120 0.000 0.000 0.302 61 V C -1.051 175.048 176.094 0.008 0.000 1.035 61 V CA -0.484 61.815 62.300 -0.003 0.000 0.873 61 V CB 1.393 33.238 31.823 0.037 0.000 0.992 61 V HN 0.820 nan 8.190 nan 0.000 0.428 62 Y N 1.544 121.802 120.300 -0.070 0.000 2.552 62 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 62 Y C -0.695 175.229 175.900 0.041 0.000 1.094 62 Y CA -1.284 56.790 58.100 -0.043 0.000 1.028 62 Y CB 1.528 39.979 38.460 -0.015 0.000 1.321 62 Y HN 0.506 nan 8.280 nan 0.000 0.456 63 N N 3.268 122.049 118.700 0.135 0.000 2.448 63 N HA -0.021 4.719 4.740 0.000 0.000 0.250 63 N C 1.101 176.749 175.510 0.230 0.000 1.136 63 N CA 0.103 53.222 53.050 0.114 0.000 0.953 63 N CB 0.234 38.742 38.487 0.034 0.000 1.251 63 N HN 1.058 nan 8.380 nan 0.000 0.502 64 H N 2.327 121.524 119.070 0.212 0.000 2.520 64 H HA -0.118 4.438 4.556 0.000 0.000 0.295 64 H C -0.152 175.308 175.328 0.221 0.000 1.096 64 H CA 0.949 57.210 56.048 0.355 0.000 1.249 64 H CB 0.234 30.190 29.762 0.323 0.000 1.365 64 H HN 0.479 nan 8.280 nan 0.000 0.556 65 D N 1.022 121.256 120.400 -0.277 0.000 2.249 65 D HA -0.040 4.600 4.640 0.000 0.000 0.205 65 D C 0.328 176.601 176.300 -0.044 0.000 0.962 65 D CA 0.377 54.270 54.000 -0.177 0.000 0.860 65 D CB 0.114 40.803 40.800 -0.184 0.000 0.955 65 D HN 0.389 nan 8.370 nan 0.000 0.505 66 E N 1.506 121.699 120.200 -0.012 0.000 1.858 66 E HA 0.395 4.745 4.350 0.000 0.000 0.267 66 E C 1.168 177.780 176.600 0.020 0.000 1.215 66 E CA -0.053 56.346 56.400 -0.000 0.000 0.952 66 E CB 0.087 29.788 29.700 0.001 0.000 1.058 66 E HN 0.208 nan 8.360 nan 0.000 0.407 67 G N 4.046 112.853 108.800 0.013 0.000 2.615 67 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 67 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 67 G C -0.084 174.833 174.900 0.028 0.000 1.339 67 G CA -0.098 45.011 45.100 0.016 0.000 0.884 67 G HN 0.528 nan 8.290 nan 0.000 0.559 68 D N -0.265 120.149 120.400 0.024 0.000 2.427 68 D HA 0.276 4.916 4.640 0.000 0.000 0.224 68 D C 1.987 178.300 176.300 0.021 0.000 1.157 68 D CA 0.700 54.719 54.000 0.031 0.000 0.828 68 D CB 0.577 41.390 40.800 0.022 0.000 0.974 68 D HN 0.843 nan 8.370 nan 0.000 0.498 69 V N 0.362 120.283 119.914 0.012 0.000 2.311 69 V HA -0.351 3.769 4.120 0.000 0.000 0.256 69 V C 2.026 178.063 176.094 -0.096 0.000 1.077 69 V CA 2.111 64.379 62.300 -0.053 0.000 1.067 69 V CB -0.227 31.569 31.823 -0.046 0.000 0.659 69 V HN 0.269 nan 8.190 nan 0.000 0.451 70 V N -0.292 119.637 119.914 0.025 0.000 2.407 70 V HA -0.263 3.857 4.120 0.000 0.000 0.248 70 V C 2.382 178.503 176.094 0.045 0.000 1.055 70 V CA 2.507 64.852 62.300 0.075 0.000 1.049 70 V CB -0.840 31.112 31.823 0.214 0.000 0.662 70 V HN 0.633 nan 8.190 nan 0.000 0.455 71 K N 0.506 120.931 120.400 0.042 0.000 1.973 71 K HA -0.147 4.173 4.320 0.000 0.000 0.210 71 K C 2.334 178.947 176.600 0.022 0.000 1.045 71 K CA 1.513 57.822 56.287 0.037 0.000 0.937 71 K CB -0.495 32.024 32.500 0.033 0.000 0.721 71 K HN 0.348 nan 8.250 nan 0.000 0.438 72 A N 1.702 124.523 122.820 0.002 0.000 1.903 72 A HA -0.231 4.089 4.320 0.000 0.000 0.219 72 A C 2.218 179.795 177.584 -0.011 0.000 1.191 72 A CA 1.875 53.908 52.037 -0.005 0.000 0.638 72 A CB -0.968 18.019 19.000 -0.022 0.000 0.823 72 A HN 0.406 nan 8.150 nan 0.000 0.451 73 L N -1.069 120.121 121.223 -0.055 0.000 1.990 73 L HA -0.244 4.096 4.340 0.000 0.000 0.213 73 L C 2.707 179.580 176.870 0.004 0.000 1.072 73 L CA 1.627 56.427 54.840 -0.067 0.000 0.755 73 L CB -0.526 41.434 42.059 -0.165 0.000 0.889 73 L HN 0.429 nan 8.230 nan 0.000 0.432 74 L N -0.732 120.517 121.223 0.043 0.000 2.005 74 L HA -0.232 4.108 4.340 0.000 0.000 0.207 74 L C 2.386 179.353 176.870 0.161 0.000 1.072 74 L CA 1.234 56.144 54.840 0.117 0.000 0.744 74 L CB -0.748 41.408 42.059 0.162 0.000 0.895 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 D N 0.212 120.680 120.400 0.113 0.000 2.116 75 D HA -0.250 4.390 4.640 0.000 0.000 0.193 75 D C 2.243 178.604 176.300 0.103 0.000 0.998 75 D CA 1.350 55.408 54.000 0.098 0.000 0.836 75 D CB -0.253 40.578 40.800 0.052 0.000 0.951 75 D HN 0.298 nan 8.370 nan 0.000 0.449 76 L N 0.536 121.813 121.223 0.090 0.000 2.046 76 L HA -0.215 4.125 4.340 0.000 0.000 0.208 76 L C 2.534 179.511 176.870 0.178 0.000 1.077 76 L CA 1.301 56.217 54.840 0.126 0.000 0.747 76 L CB -0.114 41.999 42.059 0.090 0.000 0.896 76 L HN 0.021 nan 8.230 nan 0.000 0.432 77 Q N -1.305 118.555 119.800 0.101 0.000 2.079 77 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 77 Q C 2.001 178.016 176.000 0.025 0.000 0.974 77 Q CA 1.136 56.969 55.803 0.050 0.000 0.840 77 Q CB -0.099 28.608 28.738 -0.052 0.000 0.898 77 Q HN 0.600 nan 8.270 nan 0.000 0.430 78 H N 0.314 119.418 119.070 0.057 0.000 2.521 78 H HA -0.056 4.500 4.556 -0.000 0.000 0.286 78 H C 1.751 177.082 175.328 0.004 0.000 1.034 78 H CA 0.907 56.973 56.048 0.030 0.000 1.278 78 H CB 0.307 30.078 29.762 0.014 0.000 1.386 78 H HN 0.413 nan 8.280 nan 0.000 0.567 79 E N 0.167 120.422 120.200 0.092 0.000 2.274 79 E HA -0.127 4.223 4.350 0.000 0.000 0.194 79 E C -0.291 176.160 176.600 -0.250 0.000 0.996 79 E CA 0.473 56.818 56.400 -0.091 0.000 0.840 79 E CB 0.293 29.906 29.700 -0.146 0.000 0.772 79 E HN 0.370 nan 8.360 nan 0.000 0.491 80 Y N 0.704 121.010 120.300 0.009 0.000 2.638 80 Y HA 0.234 4.784 4.550 -0.000 0.000 0.367 80 Y C 0.895 176.785 175.900 -0.017 0.000 1.001 80 Y CA -0.499 57.598 58.100 -0.006 0.000 1.133 80 Y CB 0.579 39.030 38.460 -0.015 0.000 1.199 80 Y HN -0.020 nan 8.280 nan 0.000 0.642 81 L N -0.240 121.034 121.223 0.084 0.000 1.976 81 L HA -0.209 4.131 4.340 0.000 0.000 0.209 81 L C 1.571 178.471 176.870 0.049 0.000 1.071 81 L CA 1.409 56.281 54.840 0.052 0.000 0.746 81 L CB -0.150 41.938 42.059 0.049 0.000 0.890 81 L HN 0.464 nan 8.230 nan 0.000 0.432 82 D N 0.141 120.572 120.400 0.052 0.000 2.190 82 D HA -0.208 4.432 4.640 0.000 0.000 0.200 82 D C 1.972 178.296 176.300 0.040 0.000 0.992 82 D CA 1.474 55.499 54.000 0.041 0.000 0.854 82 D CB -0.060 40.763 40.800 0.039 0.000 0.936 82 D HN 0.419 nan 8.370 nan 0.000 0.462 83 E N -0.184 120.056 120.200 0.067 0.000 2.340 83 E HA 0.178 4.528 4.350 0.000 0.000 0.194 83 E C 0.628 177.230 176.600 0.004 0.000 0.996 83 E CA 0.076 56.496 56.400 0.032 0.000 0.869 83 E CB 0.523 30.245 29.700 0.037 0.000 0.835 83 E HN 0.263 nan 8.360 nan 0.000 0.493 84 I N 1.528 122.108 120.570 0.016 0.000 2.297 84 I HA 0.148 4.318 4.170 0.000 0.000 0.291 84 I C 0.712 176.817 176.117 -0.019 0.000 1.033 84 I CA -0.238 61.054 61.300 -0.013 0.000 1.253 84 I CB 0.981 38.970 38.000 -0.019 0.000 1.396 84 I HN 0.014 nan 8.210 nan 0.000 0.476 85 I N 4.271 124.828 120.570 -0.022 0.000 2.130 85 I HA -0.120 4.050 4.170 0.000 0.000 0.232 85 I C 1.006 177.110 176.117 -0.022 0.000 1.064 85 I CA 1.089 62.377 61.300 -0.019 0.000 1.338 85 I CB -0.049 37.939 38.000 -0.020 0.000 1.084 85 I HN 0.695 nan 8.210 nan 0.000 0.404 86 S N -1.330 114.357 115.700 -0.022 0.000 2.688 86 S HA 0.604 5.074 4.470 0.000 0.000 0.275 86 S C -0.678 173.912 174.600 -0.015 0.000 1.175 86 S CA -0.694 57.495 58.200 -0.019 0.000 0.818 86 S CB 1.914 65.107 63.200 -0.011 0.000 1.157 86 S HN 0.206 nan 8.310 nan 0.000 0.482 87 S N 0.393 116.089 115.700 -0.006 0.000 2.619 87 S HA 0.609 5.079 4.470 0.000 0.000 0.280 87 S C -1.538 173.078 174.600 0.027 0.000 1.150 87 S CA -0.670 57.536 58.200 0.010 0.000 0.978 87 S CB 1.104 64.314 63.200 0.016 0.000 1.041 87 S HN 1.091 nan 8.310 nan 0.000 0.485 88 L N 4.789 126.028 121.223 0.027 0.000 2.289 88 L HA 0.635 4.975 4.340 0.000 0.000 0.285 88 L C -0.643 176.263 176.870 0.060 0.000 1.049 88 L CA 0.110 54.968 54.840 0.030 0.000 0.804 88 L CB 0.983 43.046 42.059 0.008 0.000 1.195 88 L HN 0.966 nan 8.230 nan 0.000 0.428 89 H N 3.752 122.773 119.070 -0.083 0.000 2.744 89 H HA 0.676 5.232 4.556 0.000 0.000 0.339 89 H C -1.725 173.443 175.328 -0.266 0.000 1.004 89 H CA -0.870 55.095 56.048 -0.140 0.000 1.257 89 H CB 1.594 31.279 29.762 -0.130 0.000 1.552 89 H HN 0.465 nan 8.280 nan 0.000 0.522 90 V N 6.176 125.996 119.914 -0.156 0.000 2.350 90 V HA 0.102 4.222 4.120 0.000 0.000 0.285 90 V C -0.244 175.740 176.094 -0.184 0.000 1.014 90 V CA -0.859 61.357 62.300 -0.140 0.000 0.831 90 V CB 0.980 32.752 31.823 -0.086 0.000 1.000 90 V HN 0.864 nan 8.190 nan 0.000 0.433 91 H N 6.736 125.864 119.070 0.095 0.000 3.289 91 H HA 0.151 4.707 4.556 0.000 0.000 0.248 91 H C 0.964 176.275 175.328 -0.029 0.000 1.175 91 H CA -0.187 55.873 56.048 0.021 0.000 1.496 91 H CB 0.735 30.513 29.762 0.027 0.000 1.571 91 H HN 0.510 nan 8.280 nan 0.000 0.495 92 M N 1.656 121.271 119.600 0.025 0.000 2.229 92 M HA -0.087 4.393 4.480 0.000 0.000 0.264 92 M C 0.347 176.669 176.300 0.037 0.000 1.063 92 M CA 1.294 56.602 55.300 0.014 0.000 1.114 92 M CB -0.486 32.104 32.600 -0.017 0.000 1.387 92 M HN 0.643 nan 8.290 nan 0.000 0.420 93 D N -3.175 117.254 120.400 0.048 0.000 2.769 93 D HA 0.032 4.672 4.640 0.000 0.000 0.309 93 D C 0.199 176.517 176.300 0.030 0.000 1.315 93 D CA -0.528 53.497 54.000 0.041 0.000 0.780 93 D CB 0.594 41.426 40.800 0.053 0.000 1.312 93 D HN 0.003 nan 8.370 nan 0.000 0.437 94 E N -1.206 118.980 120.200 -0.022 0.000 2.208 94 E HA -0.333 4.017 4.350 0.000 0.000 0.202 94 E C 0.567 177.073 176.600 -0.157 0.000 1.014 94 E CA 1.686 58.001 56.400 -0.142 0.000 0.819 94 E CB -0.027 29.520 29.700 -0.254 0.000 0.735 94 E HN 0.481 nan 8.360 nan 0.000 0.469 95 H N -1.541 117.621 119.070 0.154 0.000 2.927 95 H HA 0.236 4.792 4.556 0.000 0.000 0.255 95 H C 0.349 175.803 175.328 0.210 0.000 0.974 95 H CA -0.136 56.011 56.048 0.165 0.000 1.199 95 H CB 0.502 30.275 29.762 0.017 0.000 1.447 95 H HN 0.011 nan 8.280 nan 0.000 0.467 96 N N 0.727 119.555 118.700 0.214 0.000 2.443 96 N HA 0.228 4.968 4.740 0.000 0.000 0.295 96 N C -0.771 174.696 175.510 -0.072 0.000 1.076 96 N CA -0.023 53.065 53.050 0.063 0.000 0.919 96 N CB 2.200 40.703 38.487 0.026 0.000 1.176 96 N HN 0.040 nan 8.380 nan 0.000 0.487 97 C N 1.765 120.866 119.300 -0.331 0.000 2.507 97 C HA 0.550 5.010 4.460 0.000 0.000 0.319 97 C C 0.011 174.672 174.990 -0.549 0.000 1.208 97 C CA -0.798 57.876 59.018 -0.574 0.000 1.619 97 C CB 1.205 28.330 27.740 -1.025 0.000 2.230 97 C HN 0.571 nan 8.230 nan 0.000 0.492 98 L N 2.848 123.808 121.223 -0.437 0.000 2.333 98 L HA 0.653 4.993 4.340 0.000 0.000 0.280 98 L C -0.555 176.142 176.870 -0.288 0.000 1.004 98 L CA 0.128 54.821 54.840 -0.245 0.000 0.820 98 L CB 1.221 43.202 42.059 -0.131 0.000 1.247 98 L HN 0.842 nan 8.230 nan 0.000 0.416 99 E N 3.998 124.125 120.200 -0.123 0.000 2.274 99 E HA 0.293 4.643 4.350 0.000 0.000 0.269 99 E C -1.904 174.704 176.600 0.014 0.000 0.891 99 E CA -0.582 55.786 56.400 -0.054 0.000 0.784 99 E CB 2.604 32.336 29.700 0.055 0.000 1.225 99 E HN 0.419 nan 8.360 nan 0.000 0.412 100 V N 6.939 126.857 119.914 0.007 0.000 2.328 100 V HA 0.472 4.592 4.120 0.000 0.000 0.278 100 V C -0.671 175.429 176.094 0.010 0.000 1.021 100 V CA -0.405 61.901 62.300 0.010 0.000 0.838 100 V CB 0.742 32.566 31.823 0.002 0.000 0.999 100 V HN 0.624 nan 8.190 nan 0.000 0.447 101 I N 7.431 128.004 120.570 0.006 0.000 2.297 101 I HA 0.327 4.497 4.170 0.000 0.000 0.291 101 I C -0.002 176.104 176.117 -0.018 0.000 1.033 101 I CA -0.590 60.706 61.300 -0.005 0.000 1.253 101 I CB 1.480 39.473 38.000 -0.012 0.000 1.396 101 I HN 0.302 nan 8.210 nan 0.000 0.476 102 V N 7.613 127.515 119.914 -0.020 0.000 2.488 102 V HA 0.267 4.387 4.120 0.000 0.000 0.277 102 V C 0.257 176.330 176.094 -0.035 0.000 1.046 102 V CA -0.353 61.931 62.300 -0.027 0.000 0.986 102 V CB 1.359 33.168 31.823 -0.023 0.000 0.989 102 V HN 0.575 nan 8.190 nan 0.000 0.475 103 V N 2.692 122.579 119.914 -0.044 0.000 2.876 103 V HA 0.805 4.925 4.120 0.000 0.000 0.312 103 V C -0.744 175.317 176.094 -0.055 0.000 1.085 103 V CA -0.993 61.276 62.300 -0.051 0.000 0.945 103 V CB 1.939 33.722 31.823 -0.068 0.000 1.017 103 V HN 0.820 nan 8.190 nan 0.000 0.428 104 K N 1.366 121.737 120.400 -0.048 0.000 2.469 104 K HA 0.861 5.181 4.320 0.000 0.000 0.254 104 K C -0.122 176.452 176.600 -0.044 0.000 0.939 104 K CA 0.252 56.509 56.287 -0.050 0.000 0.812 104 K CB 2.170 34.646 32.500 -0.040 0.000 1.301 104 K HN 1.804 nan 8.250 nan 0.000 0.433 105 G N 1.401 110.170 108.800 -0.051 0.000 2.278 105 G HA2 -0.107 3.853 3.960 0.000 0.000 0.265 105 G HA3 -0.107 3.853 3.960 0.000 0.000 0.265 105 G C -1.512 173.358 174.900 -0.050 0.000 1.329 105 G CA -0.846 44.230 45.100 -0.040 0.000 1.017 105 G HN 0.614 nan 8.290 nan 0.000 0.472 106 E N 1.032 121.211 120.200 -0.035 0.000 2.292 106 E HA 0.424 4.774 4.350 0.000 0.000 0.265 106 E C 1.702 178.273 176.600 -0.049 0.000 1.093 106 E CA 0.630 57.008 56.400 -0.036 0.000 0.922 106 E CB 0.674 30.363 29.700 -0.017 0.000 1.001 106 E HN 1.131 nan 8.360 nan 0.000 0.444 107 A N 6.553 129.335 122.820 -0.062 0.000 1.929 107 A HA -0.318 4.002 4.320 0.000 0.000 0.221 107 A C 2.056 179.608 177.584 -0.053 0.000 1.211 107 A CA 2.101 54.097 52.037 -0.068 0.000 0.657 107 A CB -0.533 18.428 19.000 -0.066 0.000 0.827 107 A HN 0.716 nan 8.150 nan 0.000 0.462 108 K N 0.130 120.506 120.400 -0.040 0.000 1.991 108 K HA -0.205 4.115 4.320 0.000 0.000 0.212 108 K C 2.079 178.656 176.600 -0.038 0.000 1.049 108 K CA 2.375 58.642 56.287 -0.034 0.000 0.932 108 K CB -0.514 31.974 32.500 -0.021 0.000 0.717 108 K HN 0.530 nan 8.250 nan 0.000 0.441 109 K N 0.257 120.637 120.400 -0.033 0.000 2.097 109 K HA -0.061 4.259 4.320 0.000 0.000 0.206 109 K C 2.355 178.892 176.600 -0.106 0.000 1.049 109 K CA 1.318 57.581 56.287 -0.039 0.000 0.933 109 K CB -0.085 32.416 32.500 0.001 0.000 0.717 109 K HN 0.193 nan 8.250 nan 0.000 0.442 110 I N 0.709 121.220 120.570 -0.097 0.000 2.286 110 I HA -0.228 3.942 4.170 0.000 0.000 0.245 110 I C 2.243 178.293 176.117 -0.112 0.000 1.104 110 I CA 0.974 62.201 61.300 -0.122 0.000 1.397 110 I CB -0.075 37.866 38.000 -0.098 0.000 1.072 110 I HN 0.100 nan 8.210 nan 0.000 0.417 111 K N 1.682 122.035 120.400 -0.079 0.000 2.283 111 K HA -0.178 4.142 4.320 0.000 0.000 0.202 111 K C 1.906 178.469 176.600 -0.062 0.000 1.048 111 K CA 1.497 57.749 56.287 -0.058 0.000 0.948 111 K CB -0.162 32.314 32.500 -0.039 0.000 0.742 111 K HN 0.349 nan 8.250 nan 0.000 0.458 112 M N -1.488 118.064 119.600 -0.080 0.000 2.476 112 M HA 0.231 4.711 4.480 0.000 0.000 0.262 112 M C 1.366 177.588 176.300 -0.130 0.000 1.111 112 M CA 1.280 56.536 55.300 -0.073 0.000 1.127 112 M CB -0.032 32.540 32.600 -0.046 0.000 1.376 112 M HN 0.060 nan 8.290 nan 0.000 0.465 113 I N 0.801 121.237 120.570 -0.222 0.000 2.277 113 I HA -0.034 4.136 4.170 0.000 0.000 0.243 113 I C 2.683 178.683 176.117 -0.195 0.000 1.094 113 I CA 0.910 62.001 61.300 -0.349 0.000 1.393 113 I CB -0.695 36.995 38.000 -0.518 0.000 1.078 113 I HN 0.477 nan 8.210 nan 0.000 0.417 114 A N 0.880 123.619 122.820 -0.136 0.000 1.917 114 A HA -0.266 4.054 4.320 0.000 0.000 0.219 114 A C 1.915 179.468 177.584 -0.052 0.000 1.182 114 A CA 2.210 54.200 52.037 -0.078 0.000 0.633 114 A CB -0.634 18.334 19.000 -0.053 0.000 0.819 114 A HN 0.353 nan 8.150 nan 0.000 0.448 115 D N -0.152 120.220 120.400 -0.047 0.000 2.078 115 D HA -0.139 4.501 4.640 0.000 0.000 0.193 115 D C 1.931 178.217 176.300 -0.023 0.000 0.990 115 D CA 1.437 55.423 54.000 -0.022 0.000 0.827 115 D CB -0.391 40.401 40.800 -0.014 0.000 0.975 115 D HN 0.433 nan 8.370 nan 0.000 0.451 116 K N 0.324 120.703 120.400 -0.035 0.000 2.052 116 K HA -0.185 4.135 4.320 0.000 0.000 0.215 116 K C 2.404 178.992 176.600 -0.019 0.000 1.053 116 K CA 0.933 57.210 56.287 -0.016 0.000 0.934 116 K CB -0.505 31.990 32.500 -0.008 0.000 0.717 116 K HN 0.169 nan 8.250 nan 0.000 0.450 117 L N 0.414 121.614 121.223 -0.038 0.000 1.970 117 L HA -0.236 4.104 4.340 0.000 0.000 0.212 117 L C 2.381 179.232 176.870 -0.031 0.000 1.071 117 L CA 1.024 55.841 54.840 -0.040 0.000 0.751 117 L CB -0.485 41.544 42.059 -0.050 0.000 0.889 117 L HN 0.101 nan 8.230 nan 0.000 0.432 118 L N -0.094 121.119 121.223 -0.017 0.000 2.353 118 L HA -0.165 4.175 4.340 0.000 0.000 0.220 118 L C 2.667 179.538 176.870 0.003 0.000 1.133 118 L CA 1.668 56.508 54.840 0.000 0.000 0.798 118 L CB -0.810 41.259 42.059 0.016 0.000 0.922 118 L HN 0.377 nan 8.230 nan 0.000 0.445 119 S N -1.835 113.864 115.700 -0.002 0.000 2.561 119 S HA 0.028 4.498 4.470 0.000 0.000 0.225 119 S C 0.970 175.568 174.600 -0.003 0.000 0.977 119 S CA -0.295 57.907 58.200 0.003 0.000 0.926 119 S CB -0.372 62.831 63.200 0.005 0.000 0.769 119 S HN 0.101 nan 8.310 nan 0.000 0.533 120 L N 2.964 124.178 121.223 -0.015 0.000 2.472 120 L HA 0.091 4.431 4.340 0.000 0.000 0.273 120 L C 1.911 178.771 176.870 -0.017 0.000 1.254 120 L CA 0.388 55.214 54.840 -0.024 0.000 0.823 120 L CB 0.128 42.153 42.059 -0.056 0.000 1.096 120 L HN 0.293 nan 8.230 nan 0.000 0.521 121 K N 0.561 120.951 120.400 -0.017 0.000 1.964 121 K HA -0.111 4.209 4.320 0.000 0.000 0.218 121 K C 1.531 178.133 176.600 0.002 0.000 1.043 121 K CA 1.586 57.870 56.287 -0.006 0.000 0.966 121 K CB -1.276 31.222 32.500 -0.003 0.000 0.739 121 K HN 0.705 nan 8.250 nan 0.000 0.443 122 G N 1.728 110.534 108.800 0.010 0.000 2.535 122 G HA2 -0.029 3.931 3.960 0.000 0.000 0.218 122 G HA3 -0.029 3.931 3.960 0.000 0.000 0.218 122 G C 0.551 175.489 174.900 0.063 0.000 1.122 122 G CA 0.077 45.207 45.100 0.050 0.000 0.769 122 G HN 0.174 nan 8.290 nan 0.000 0.549 123 V N 1.176 121.106 119.914 0.026 0.000 2.452 123 V HA -0.034 4.086 4.120 0.000 0.000 0.286 123 V C 1.298 177.379 176.094 -0.021 0.000 0.995 123 V CA 0.686 63.002 62.300 0.026 0.000 1.116 123 V CB 0.558 32.381 31.823 -0.000 0.000 0.954 123 V HN 0.412 nan 8.190 nan 0.000 0.473 124 K N 3.601 123.930 120.400 -0.119 0.000 2.078 124 K HA 0.124 4.444 4.320 0.000 0.000 0.203 124 K C 0.552 177.011 176.600 -0.235 0.000 1.043 124 K CA 0.648 56.755 56.287 -0.301 0.000 0.960 124 K CB 0.103 32.195 32.500 -0.679 0.000 0.761 124 K HN 0.729 nan 8.250 nan 0.000 0.448 125 H N -1.300 117.806 119.070 0.060 0.000 3.160 125 H HA 0.653 5.209 4.556 -0.000 0.000 0.297 125 H C 0.116 175.473 175.328 0.049 0.000 1.605 125 H CA -0.743 55.332 56.048 0.046 0.000 1.418 125 H CB 1.309 31.094 29.762 0.037 0.000 1.846 125 H HN 0.290 nan 8.280 nan 0.000 0.754 126 G N -0.229 108.683 108.800 0.187 0.000 2.318 126 G HA2 0.362 4.322 3.960 0.000 0.000 0.302 126 G HA3 0.362 4.322 3.960 0.000 0.000 0.302 126 G C -1.666 173.282 174.900 0.079 0.000 1.633 126 G CA -0.796 44.367 45.100 0.106 0.000 0.965 126 G HN 0.615 nan 8.290 nan 0.000 0.698 127 K N 0.120 120.555 120.400 0.058 0.000 2.583 127 K HA 0.661 4.981 4.320 0.000 0.000 0.260 127 K C -1.505 175.116 176.600 0.035 0.000 0.931 127 K CA -0.794 55.522 56.287 0.049 0.000 0.849 127 K CB 1.833 34.365 32.500 0.054 0.000 1.347 127 K HN 1.020 nan 8.250 nan 0.000 0.425 128 L N 3.526 124.768 121.223 0.031 0.000 2.379 128 L HA 0.757 5.097 4.340 0.000 0.000 0.269 128 L C -1.337 175.549 176.870 0.026 0.000 1.084 128 L CA -0.340 54.509 54.840 0.015 0.000 0.802 128 L CB 1.804 43.866 42.059 0.004 0.000 1.175 128 L HN 0.422 nan 8.230 nan 0.000 0.448 129 V N 5.589 125.507 119.914 0.007 0.000 2.532 129 V HA 0.399 4.519 4.120 0.000 0.000 0.294 129 V C -0.138 175.933 176.094 -0.038 0.000 1.036 129 V CA -0.437 61.870 62.300 0.011 0.000 0.876 129 V CB 1.410 33.243 31.823 0.015 0.000 1.012 129 V HN 0.832 nan 8.190 nan 0.000 0.432 130 M N 2.856 122.412 119.600 -0.073 0.000 2.573 130 M HA 0.702 5.182 4.480 0.000 0.000 0.309 130 M C -0.150 175.954 176.300 -0.327 0.000 1.202 130 M CA -0.224 54.951 55.300 -0.208 0.000 0.975 130 M CB 2.222 34.650 32.600 -0.286 0.000 1.600 130 M HN 0.552 nan 8.290 nan 0.000 0.479 131 T N -0.182 114.160 114.554 -0.355 0.000 2.916 131 T HA 0.254 4.604 4.350 0.000 0.000 0.305 131 T C -0.390 174.092 174.700 -0.362 0.000 1.119 131 T CA -0.957 60.940 62.100 -0.338 0.000 1.008 131 T CB 1.565 70.329 68.868 -0.172 0.000 1.129 131 T HN 0.724 nan 8.240 nan 0.000 0.480 132 S N 1.298 116.807 115.700 -0.320 0.000 3.232 132 S HA 0.498 4.968 4.470 0.000 0.000 0.298 132 S C 0.446 174.961 174.600 -0.142 0.000 1.159 132 S CA 0.223 58.285 58.200 -0.229 0.000 1.240 132 S CB -1.582 61.553 63.200 -0.110 0.000 1.584 132 S HN 1.286 nan 8.310 nan 0.000 0.558 133 T N 0.000 114.465 114.554 -0.148 0.000 3.816 133 T HA 0.000 4.350 4.350 0.000 0.000 0.228 133 T CA 0.000 nan 62.100 nan 0.000 1.349 133 T CB 0.000 nan 68.868 nan 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658