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 1c9b_1_Q DATA FIRST_RESID 110 DATA SEQUENCE SDRAMMNAFK EITTMADRIN LPRNIVDRTN NLFKQVYEQK SLKGRANDAI DATA SEQUENCE ASACLYIACR QEGVPRTFKE ICAVSRISKK EIGRCFKLIL KALETSVDLI DATA SEQUENCE TTGDFMSRFC SNLCLPKQVQ MAATHIARKA VELDLVPGRS PISVAAAAIY DATA SEQUENCE MASQASAEKR TQKEIGDIAG VADVTIRQSY RLIYPRAPDL FPTDFKFDTP DATA SEQUENCE VDKLPQL 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.623 174.600 0.038 0.000 1.055 110 S CA 0.000 58.219 58.200 0.032 0.000 1.107 110 S CB 0.000 63.232 63.200 0.053 0.000 0.593 111 D N 1.865 122.299 120.400 0.057 0.000 2.348 111 D HA 0.047 4.687 4.640 0.000 0.000 0.216 111 D C 1.252 177.467 176.300 -0.141 0.000 0.970 111 D CA 0.575 54.603 54.000 0.046 0.000 0.889 111 D CB 0.084 40.995 40.800 0.184 0.000 0.912 111 D HN 0.022 nan 8.370 nan 0.000 0.524 112 R N 0.579 121.021 120.500 -0.098 0.000 2.849 112 R HA 0.266 4.606 4.340 0.000 0.000 0.238 112 R C 0.836 177.027 176.300 -0.182 0.000 1.403 112 R CA -0.346 55.668 56.100 -0.143 0.000 1.303 112 R CB -1.114 29.137 30.300 -0.083 0.000 1.191 112 R HN 0.073 nan 8.270 nan 0.000 0.533 113 A N -0.148 122.545 122.820 -0.213 0.000 2.275 113 A HA 0.123 4.443 4.320 0.000 0.000 0.212 113 A C 1.685 179.069 177.584 -0.333 0.000 1.201 113 A CA 0.031 51.951 52.037 -0.195 0.000 0.843 113 A CB -0.189 18.753 19.000 -0.098 0.000 0.873 113 A HN 0.180 nan 8.150 nan 0.000 0.492 114 M N -1.005 118.306 119.600 -0.482 0.000 2.319 114 M HA -0.089 4.391 4.480 0.000 0.000 0.265 114 M C 2.291 178.022 176.300 -0.947 0.000 1.068 114 M CA 1.563 56.425 55.300 -0.731 0.000 1.118 114 M CB -0.516 31.610 32.600 -0.789 0.000 1.395 114 M HN 0.721 nan 8.290 nan 0.000 0.435 115 M N 1.158 120.415 119.600 -0.572 0.000 2.080 115 M HA -0.271 4.209 4.480 0.000 0.000 0.260 115 M C 1.470 177.633 176.300 -0.228 0.000 1.068 115 M CA 2.063 57.161 55.300 -0.336 0.000 1.109 115 M CB -0.383 32.111 32.600 -0.176 0.000 1.342 115 M HN 0.295 nan 8.290 nan 0.000 0.405 116 N N 0.252 118.820 118.700 -0.220 0.000 2.084 116 N HA -0.127 4.613 4.740 0.000 0.000 0.190 116 N C 1.877 177.276 175.510 -0.184 0.000 1.030 116 N CA 1.228 54.187 53.050 -0.151 0.000 0.849 116 N CB -0.313 38.101 38.487 -0.121 0.000 1.012 116 N HN 0.506 nan 8.380 nan 0.000 0.423 117 A N 1.310 123.927 122.820 -0.338 0.000 1.908 117 A HA -0.144 4.176 4.320 0.000 0.000 0.218 117 A C 1.728 179.201 177.584 -0.186 0.000 1.181 117 A CA 1.223 52.975 52.037 -0.476 0.000 0.627 117 A CB -0.711 17.562 19.000 -1.211 0.000 0.818 117 A HN 0.195 nan 8.150 nan 0.000 0.445 118 F N 0.141 119.919 119.950 -0.287 0.000 2.171 118 F HA -0.076 4.451 4.527 0.000 0.000 0.300 118 F C 2.315 178.043 175.800 -0.120 0.000 1.090 118 F CA 1.143 59.041 58.000 -0.170 0.000 1.293 118 F CB -0.747 38.191 39.000 -0.103 0.000 1.013 118 F HN 0.152 nan 8.300 nan 0.000 0.486 119 K N 0.557 121.007 120.400 0.085 0.000 2.002 119 K HA -0.168 4.152 4.320 0.000 0.000 0.209 119 K C 2.103 178.704 176.600 0.003 0.000 1.048 119 K CA 1.085 57.389 56.287 0.028 0.000 0.930 119 K CB -0.455 32.043 32.500 -0.003 0.000 0.714 119 K HN 0.131 nan 8.250 nan 0.000 0.438 120 E N 0.890 121.075 120.200 -0.025 0.000 2.085 120 E HA -0.156 4.194 4.350 0.000 0.000 0.194 120 E C 2.150 178.739 176.600 -0.018 0.000 0.994 120 E CA 0.943 57.325 56.400 -0.029 0.000 0.801 120 E CB -0.178 29.488 29.700 -0.057 0.000 0.743 120 E HN 0.322 nan 8.360 nan 0.000 0.453 121 I N 0.532 121.088 120.570 -0.023 0.000 2.179 121 I HA -0.267 3.903 4.170 0.000 0.000 0.242 121 I C 2.309 178.421 176.117 -0.008 0.000 1.088 121 I CA 1.477 62.770 61.300 -0.012 0.000 1.357 121 I CB -0.509 37.480 38.000 -0.018 0.000 1.051 121 I HN 0.077 nan 8.210 nan 0.000 0.409 122 T N 0.054 114.604 114.554 -0.008 0.000 2.821 122 T HA -0.131 4.219 4.350 0.000 0.000 0.267 122 T C 1.860 176.559 174.700 -0.003 0.000 1.046 122 T CA 1.845 63.939 62.100 -0.011 0.000 1.139 122 T CB -0.442 68.421 68.868 -0.009 0.000 0.871 122 T HN 0.405 nan 8.240 nan 0.000 0.454 123 T N 3.068 117.622 114.554 0.001 0.000 2.622 123 T HA -0.097 4.253 4.350 0.000 0.000 0.266 123 T C 2.109 176.814 174.700 0.008 0.000 1.047 123 T CA 1.335 63.438 62.100 0.004 0.000 1.159 123 T CB -0.493 68.377 68.868 0.004 0.000 0.863 123 T HN 0.320 nan 8.240 nan 0.000 0.422 124 M N 1.387 120.994 119.600 0.011 0.000 2.073 124 M HA -0.147 4.333 4.480 0.000 0.000 0.258 124 M C 2.956 179.267 176.300 0.019 0.000 1.070 124 M CA 1.956 57.269 55.300 0.020 0.000 1.103 124 M CB -0.909 31.708 32.600 0.029 0.000 1.321 124 M HN 0.362 nan 8.290 nan 0.000 0.405 125 A N 0.612 123.439 122.820 0.012 0.000 1.903 125 A HA -0.240 4.080 4.320 0.000 0.000 0.219 125 A C 1.817 179.404 177.584 0.005 0.000 1.191 125 A CA 2.353 54.394 52.037 0.005 0.000 0.638 125 A CB -0.949 18.046 19.000 -0.007 0.000 0.823 125 A HN 0.459 nan 8.150 nan 0.000 0.451 126 D N -0.698 119.704 120.400 0.004 0.000 2.144 126 D HA -0.117 4.523 4.640 0.000 0.000 0.199 126 D C 2.072 178.378 176.300 0.010 0.000 0.984 126 D CA 0.924 54.926 54.000 0.004 0.000 0.834 126 D CB -0.367 40.435 40.800 0.002 0.000 0.955 126 D HN 0.451 nan 8.370 nan 0.000 0.465 127 R N 0.511 121.020 120.500 0.014 0.000 2.249 127 R HA -0.069 4.271 4.340 0.000 0.000 0.230 127 R C 1.804 178.118 176.300 0.023 0.000 1.121 127 R CA 0.733 56.844 56.100 0.019 0.000 0.997 127 R CB -0.144 30.169 30.300 0.022 0.000 0.867 127 R HN 0.411 nan 8.270 nan 0.000 0.465 128 I N -3.916 116.668 120.570 0.023 0.000 3.994 128 I HA 0.241 4.412 4.170 0.000 0.000 0.323 128 I C -1.098 175.030 176.117 0.019 0.000 1.501 128 I CA -0.672 60.645 61.300 0.028 0.000 1.112 128 I CB 0.044 38.066 38.000 0.037 0.000 1.254 128 I HN -0.101 nan 8.210 nan 0.000 0.495 129 N N 2.412 121.119 118.700 0.012 0.000 2.641 129 N HA -0.135 4.605 4.740 0.000 0.000 0.267 129 N C -0.943 174.565 175.510 -0.003 0.000 1.087 129 N CA 0.437 53.490 53.050 0.004 0.000 0.731 129 N CB -0.926 37.565 38.487 0.007 0.000 0.886 129 N HN 0.490 nan 8.380 nan 0.000 0.547 130 L N 0.902 122.121 121.223 -0.008 0.000 2.309 130 L HA 0.602 4.942 4.340 0.000 0.000 0.282 130 L C -1.524 175.332 176.870 -0.023 0.000 1.036 130 L CA -1.964 52.866 54.840 -0.018 0.000 0.806 130 L CB 0.881 42.929 42.059 -0.018 0.000 1.220 130 L HN 0.047 nan 8.230 nan 0.000 0.429 131 P HA 0.048 nan 4.420 nan 0.000 0.269 131 P C -0.082 177.197 177.300 -0.035 0.000 1.217 131 P CA -0.433 62.648 63.100 -0.031 0.000 0.783 131 P CB 0.436 32.114 31.700 -0.036 0.000 0.898 132 R N 2.007 122.486 120.500 -0.035 0.000 2.105 132 R HA -0.193 4.147 4.340 0.000 0.000 0.239 132 R C 1.663 177.934 176.300 -0.047 0.000 1.135 132 R CA 1.884 57.960 56.100 -0.041 0.000 0.967 132 R CB -1.934 28.343 30.300 -0.037 0.000 0.861 132 R HN 0.558 nan 8.270 nan 0.000 0.442 133 N N 1.522 120.195 118.700 -0.044 0.000 2.166 133 N HA -0.154 4.586 4.740 0.000 0.000 0.186 133 N C 1.678 177.158 175.510 -0.050 0.000 1.019 133 N CA 1.593 54.615 53.050 -0.046 0.000 0.856 133 N CB -0.420 38.042 38.487 -0.042 0.000 0.993 133 N HN 0.343 nan 8.380 nan 0.000 0.426 134 I N 0.491 121.031 120.570 -0.049 0.000 2.252 134 I HA -0.179 3.991 4.170 0.000 0.000 0.245 134 I C 2.156 178.245 176.117 -0.047 0.000 1.102 134 I CA 0.686 61.957 61.300 -0.048 0.000 1.385 134 I CB -0.167 37.803 38.000 -0.049 0.000 1.064 134 I HN -0.045 nan 8.210 nan 0.000 0.414 135 V N 0.740 120.622 119.914 -0.054 0.000 2.287 135 V HA -0.320 3.800 4.120 0.000 0.000 0.248 135 V C 2.179 178.211 176.094 -0.104 0.000 1.053 135 V CA 1.987 64.245 62.300 -0.070 0.000 1.027 135 V CB -0.617 31.162 31.823 -0.072 0.000 0.646 135 V HN 0.414 nan 8.190 nan 0.000 0.447 136 D N -0.377 119.964 120.400 -0.099 0.000 2.104 136 D HA -0.150 4.490 4.640 0.000 0.000 0.194 136 D C 2.447 178.693 176.300 -0.091 0.000 0.994 136 D CA 1.264 55.195 54.000 -0.115 0.000 0.830 136 D CB -0.194 40.556 40.800 -0.083 0.000 0.959 136 D HN 0.353 nan 8.370 nan 0.000 0.452 137 R N 0.046 120.511 120.500 -0.057 0.000 2.094 137 R HA -0.114 4.226 4.340 0.000 0.000 0.239 137 R C 2.389 178.684 176.300 -0.009 0.000 1.137 137 R CA 1.671 57.752 56.100 -0.031 0.000 0.943 137 R CB -0.710 29.573 30.300 -0.027 0.000 0.850 137 R HN 0.183 nan 8.270 nan 0.000 0.433 138 T N 1.413 115.962 114.554 -0.008 0.000 2.665 138 T HA -0.141 4.209 4.350 0.000 0.000 0.268 138 T C 1.529 176.268 174.700 0.066 0.000 1.035 138 T CA 1.643 63.767 62.100 0.040 0.000 1.151 138 T CB -0.358 68.527 68.868 0.028 0.000 0.862 138 T HN 0.277 nan 8.240 nan 0.000 0.438 139 N N 1.335 119.991 118.700 -0.074 0.000 2.104 139 N HA -0.085 4.655 4.740 0.000 0.000 0.190 139 N C 1.814 177.350 175.510 0.045 0.000 1.024 139 N CA 0.739 53.674 53.050 -0.192 0.000 0.853 139 N CB -0.661 37.338 38.487 -0.813 0.000 1.008 139 N HN 0.438 nan 8.380 nan 0.000 0.424 140 N N 0.617 119.320 118.700 0.006 0.000 2.120 140 N HA -0.111 4.629 4.740 0.000 0.000 0.188 140 N C 1.490 177.065 175.510 0.108 0.000 1.024 140 N CA 0.663 53.749 53.050 0.060 0.000 0.852 140 N CB 0.006 38.502 38.487 0.014 0.000 1.003 140 N HN 0.020 nan 8.380 nan 0.000 0.424 141 L N 0.757 122.046 121.223 0.108 0.000 2.017 141 L HA -0.109 4.231 4.340 0.000 0.000 0.208 141 L C 2.224 179.186 176.870 0.152 0.000 1.073 141 L CA 1.334 56.241 54.840 0.112 0.000 0.745 141 L CB -1.531 40.597 42.059 0.114 0.000 0.894 141 L HN 0.165 nan 8.230 nan 0.000 0.432 142 F N 0.525 120.557 119.950 0.136 0.000 2.069 142 F HA -0.268 4.259 4.527 0.000 0.000 0.298 142 F C 2.650 178.587 175.800 0.228 0.000 1.113 142 F CA 2.094 60.211 58.000 0.195 0.000 1.214 142 F CB -0.245 38.904 39.000 0.249 0.000 0.978 142 F HN 0.022 nan 8.300 nan 0.000 0.474 143 K N 0.146 120.731 120.400 0.308 0.000 2.032 143 K HA -0.264 4.056 4.320 0.000 0.000 0.209 143 K C 2.126 178.765 176.600 0.065 0.000 1.048 143 K CA 2.060 58.472 56.287 0.209 0.000 0.927 143 K CB -0.353 32.337 32.500 0.316 0.000 0.712 143 K HN 0.474 nan 8.250 nan 0.000 0.441 144 Q N 0.133 119.964 119.800 0.053 0.000 2.030 144 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 144 Q C 2.209 178.188 176.000 -0.036 0.000 0.986 144 Q CA 2.132 57.944 55.803 0.016 0.000 0.843 144 Q CB -0.235 28.514 28.738 0.018 0.000 0.904 144 Q HN 0.402 nan 8.270 nan 0.000 0.420 145 V N -1.894 117.972 119.914 -0.079 0.000 2.427 145 V HA -0.254 3.866 4.120 0.000 0.000 0.248 145 V C 1.998 177.978 176.094 -0.191 0.000 1.051 145 V CA 1.726 63.955 62.300 -0.119 0.000 1.048 145 V CB -1.054 30.705 31.823 -0.106 0.000 0.666 145 V HN 0.316 nan 8.190 nan 0.000 0.456 146 Y N 1.967 122.020 120.300 -0.412 0.000 2.114 146 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 146 Y C 2.651 178.440 175.900 -0.185 0.000 1.143 146 Y CA 2.490 60.351 58.100 -0.398 0.000 1.135 146 Y CB -0.304 37.783 38.460 -0.622 0.000 0.980 146 Y HN 0.327 nan 8.280 nan 0.000 0.499 147 E N -0.383 119.855 120.200 0.064 0.000 2.153 147 E HA -0.287 4.063 4.350 0.000 0.000 0.194 147 E C 2.158 178.721 176.600 -0.062 0.000 0.988 147 E CA 1.173 57.600 56.400 0.045 0.000 0.811 147 E CB -0.160 29.589 29.700 0.082 0.000 0.746 147 E HN 0.606 nan 8.360 nan 0.000 0.466 148 Q N 0.830 120.579 119.800 -0.085 0.000 2.230 148 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 148 Q C -0.022 175.906 176.000 -0.120 0.000 0.963 148 Q CA 0.725 56.478 55.803 -0.084 0.000 0.866 148 Q CB 0.153 28.848 28.738 -0.070 0.000 0.931 148 Q HN 0.006 nan 8.270 nan 0.000 0.452 149 K N -0.352 119.930 120.400 -0.197 0.000 3.096 149 K HA -0.173 4.147 4.320 0.000 0.000 0.266 149 K C 0.438 176.954 176.600 -0.140 0.000 1.043 149 K CA 0.374 56.532 56.287 -0.215 0.000 0.758 149 K CB -1.592 30.799 32.500 -0.181 0.000 1.260 149 K HN 0.297 nan 8.250 nan 0.000 0.481 150 S N -0.713 114.913 115.700 -0.123 0.000 2.470 150 S HA 0.034 4.504 4.470 0.000 0.000 0.222 150 S C 0.617 175.176 174.600 -0.068 0.000 1.024 150 S CA 0.069 58.220 58.200 -0.081 0.000 0.931 150 S CB 0.293 63.454 63.200 -0.066 0.000 0.791 150 S HN 0.211 nan 8.310 nan 0.000 0.513 151 L N 2.695 123.872 121.223 -0.078 0.000 2.589 151 L HA 0.388 4.728 4.340 0.000 0.000 0.244 151 L C 0.043 176.881 176.870 -0.052 0.000 1.159 151 L CA -0.030 54.782 54.840 -0.047 0.000 1.074 151 L CB 0.118 42.164 42.059 -0.021 0.000 1.391 151 L HN 0.013 nan 8.230 nan 0.000 0.423 152 K N 0.619 120.987 120.400 -0.053 0.000 2.319 152 K HA 0.379 4.699 4.320 0.000 0.000 0.265 152 K C 1.228 177.815 176.600 -0.023 0.000 1.000 152 K CA 0.588 56.845 56.287 -0.049 0.000 0.943 152 K CB 0.442 32.914 32.500 -0.046 0.000 0.950 152 K HN 0.619 nan 8.250 nan 0.000 0.485 153 G N 1.546 110.336 108.800 -0.016 0.000 2.175 153 G HA2 -0.297 3.664 3.960 0.000 0.000 0.265 153 G HA3 -0.297 3.664 3.960 0.000 0.000 0.265 153 G C 0.116 175.025 174.900 0.015 0.000 0.979 153 G CA 0.404 45.504 45.100 0.000 0.000 0.663 153 G HN 0.551 nan 8.290 nan 0.000 0.533 154 R N -0.137 120.378 120.500 0.024 0.000 2.705 154 R HA 0.770 5.110 4.340 0.000 0.000 0.246 154 R C 0.221 176.561 176.300 0.067 0.000 1.142 154 R CA -0.145 55.981 56.100 0.044 0.000 1.114 154 R CB 0.879 31.212 30.300 0.054 0.000 1.256 154 R HN 0.519 nan 8.270 nan 0.000 0.536 155 A N 0.590 123.459 122.820 0.082 0.000 2.290 155 A HA 0.222 4.542 4.320 0.000 0.000 0.310 155 A C 0.394 178.069 177.584 0.151 0.000 1.202 155 A CA -0.573 51.523 52.037 0.099 0.000 0.837 155 A CB 0.225 19.271 19.000 0.077 0.000 1.139 155 A HN 0.868 nan 8.150 nan 0.000 0.509 156 N N 1.380 120.196 118.700 0.193 0.000 2.137 156 N HA -0.197 4.543 4.740 0.000 0.000 0.190 156 N C 0.362 176.008 175.510 0.226 0.000 1.017 156 N CA 1.681 54.915 53.050 0.306 0.000 0.859 156 N CB 0.006 38.679 38.487 0.310 0.000 1.002 156 N HN 0.726 nan 8.380 nan 0.000 0.428 157 D N 0.144 120.617 120.400 0.121 0.000 2.219 157 D HA -0.011 4.629 4.640 0.000 0.000 0.205 157 D C 1.832 178.201 176.300 0.115 0.000 0.970 157 D CA 0.571 54.618 54.000 0.080 0.000 0.851 157 D CB -0.210 40.619 40.800 0.048 0.000 0.943 157 D HN 0.302 nan 8.370 nan 0.000 0.488 158 A N 0.516 123.414 122.820 0.130 0.000 1.854 158 A HA -0.090 4.230 4.320 0.000 0.000 0.214 158 A C 2.297 179.990 177.584 0.181 0.000 1.192 158 A CA 0.728 52.843 52.037 0.131 0.000 0.611 158 A CB -0.680 18.386 19.000 0.108 0.000 0.832 158 A HN 0.168 nan 8.150 nan 0.000 0.442 159 I N -0.057 120.650 120.570 0.227 0.000 2.208 159 I HA -0.309 3.861 4.170 0.000 0.000 0.245 159 I C 2.962 179.297 176.117 0.364 0.000 1.097 159 I CA 1.067 62.538 61.300 0.284 0.000 1.363 159 I CB -0.320 37.867 38.000 0.311 0.000 1.051 159 I HN 0.377 nan 8.210 nan 0.000 0.413 160 A N 0.184 123.225 122.820 0.368 0.000 1.877 160 A HA -0.203 4.117 4.320 0.000 0.000 0.216 160 A C 2.486 180.192 177.584 0.204 0.000 1.186 160 A CA 2.224 54.423 52.037 0.270 0.000 0.620 160 A CB -0.808 18.198 19.000 0.011 0.000 0.822 160 A HN 0.393 nan 8.150 nan 0.000 0.443 161 S N 0.061 115.862 115.700 0.169 0.000 2.383 161 S HA -0.075 4.396 4.470 0.000 0.000 0.229 161 S C 2.244 176.975 174.600 0.218 0.000 1.030 161 S CA 1.241 59.537 58.200 0.161 0.000 1.002 161 S CB -0.475 62.806 63.200 0.134 0.000 0.829 161 S HN 0.802 nan 8.310 nan 0.000 0.467 162 A N 0.694 123.664 122.820 0.250 0.000 1.873 162 A HA -0.126 4.194 4.320 0.000 0.000 0.215 162 A C 2.433 180.223 177.584 0.343 0.000 1.186 162 A CA 1.429 53.662 52.037 0.327 0.000 0.616 162 A CB -1.342 17.849 19.000 0.317 0.000 0.823 162 A HN 0.597 nan 8.150 nan 0.000 0.442 163 C N -1.256 118.214 119.300 0.283 0.000 2.398 163 C HA -0.138 4.322 4.460 0.000 0.000 0.276 163 C C 2.571 177.675 174.990 0.189 0.000 1.222 163 C CA 1.323 60.485 59.018 0.240 0.000 1.746 163 C CB -1.510 26.394 27.740 0.273 0.000 2.039 163 C HN 0.680 nan 8.230 nan 0.000 0.470 164 L N -0.192 121.136 121.223 0.175 0.000 2.046 164 L HA -0.167 4.173 4.340 0.000 0.000 0.208 164 L C 2.343 179.276 176.870 0.105 0.000 1.077 164 L CA 1.970 56.879 54.840 0.114 0.000 0.747 164 L CB -0.945 41.175 42.059 0.102 0.000 0.896 164 L HN 0.506 nan 8.230 nan 0.000 0.432 165 Y N -0.132 120.190 120.300 0.036 0.000 2.145 165 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 165 Y C 2.264 178.150 175.900 -0.024 0.000 1.145 165 Y CA 2.054 60.122 58.100 -0.053 0.000 1.148 165 Y CB -0.285 38.096 38.460 -0.131 0.000 0.981 165 Y HN 0.210 nan 8.280 nan 0.000 0.507 166 I N 0.087 120.706 120.570 0.082 0.000 2.179 166 I HA -0.338 3.832 4.170 0.000 0.000 0.242 166 I C 2.721 178.800 176.117 -0.063 0.000 1.088 166 I CA 1.244 62.573 61.300 0.049 0.000 1.357 166 I CB -0.855 37.259 38.000 0.190 0.000 1.051 166 I HN 0.344 nan 8.210 nan 0.000 0.409 167 A N 0.073 122.880 122.820 -0.022 0.000 1.892 167 A HA -0.290 4.030 4.320 0.000 0.000 0.218 167 A C 2.434 179.958 177.584 -0.098 0.000 1.188 167 A CA 2.222 54.234 52.037 -0.042 0.000 0.631 167 A CB -1.386 17.606 19.000 -0.014 0.000 0.822 167 A HN 0.578 nan 8.150 nan 0.000 0.447 168 C N -1.368 117.845 119.300 -0.144 0.000 2.422 168 C HA -0.047 4.413 4.460 0.000 0.000 0.279 168 C C 2.855 177.710 174.990 -0.226 0.000 1.305 168 C CA 1.059 59.971 59.018 -0.178 0.000 1.757 168 C CB -1.355 26.266 27.740 -0.197 0.000 1.962 168 C HN 0.591 nan 8.230 nan 0.000 0.499 169 R N 0.246 120.573 120.500 -0.288 0.000 2.073 169 R HA -0.091 4.249 4.340 0.000 0.000 0.229 169 R C 2.358 178.563 176.300 -0.158 0.000 1.120 169 R CA 1.109 57.051 56.100 -0.264 0.000 0.967 169 R CB -0.259 29.855 30.300 -0.311 0.000 0.862 169 R HN 0.661 nan 8.270 nan 0.000 0.436 170 Q N 0.068 119.798 119.800 -0.116 0.000 2.167 170 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 170 Q C 1.488 177.438 176.000 -0.083 0.000 0.970 170 Q CA 0.950 56.706 55.803 -0.078 0.000 0.855 170 Q CB 0.080 28.788 28.738 -0.050 0.000 0.911 170 Q HN 0.103 nan 8.270 nan 0.000 0.438 171 E N -0.028 120.115 120.200 -0.095 0.000 2.516 171 E HA -0.038 4.312 4.350 0.000 0.000 0.199 171 E C 0.790 177.327 176.600 -0.104 0.000 1.069 171 E CA 0.734 57.081 56.400 -0.089 0.000 0.876 171 E CB -0.347 29.301 29.700 -0.088 0.000 0.843 171 E HN 0.447 nan 8.360 nan 0.000 0.530 172 G N -0.703 108.022 108.800 -0.125 0.000 2.148 172 G HA2 -0.249 3.712 3.960 0.000 0.000 0.254 172 G HA3 -0.249 3.712 3.960 0.000 0.000 0.254 172 G C 0.205 174.992 174.900 -0.188 0.000 0.981 172 G CA 0.378 45.392 45.100 -0.143 0.000 0.670 172 G HN 0.270 nan 8.290 nan 0.000 0.528 173 V N 2.013 121.804 119.914 -0.205 0.000 2.384 173 V HA 0.351 4.471 4.120 0.000 0.000 0.257 173 V C -2.072 173.851 176.094 -0.284 0.000 0.969 173 V CA -1.396 60.760 62.300 -0.240 0.000 0.910 173 V CB 1.649 33.371 31.823 -0.167 0.000 1.150 173 V HN 0.150 nan 8.190 nan 0.000 0.481 174 P HA 0.192 nan 4.420 nan 0.000 0.264 174 P C -0.400 176.745 177.300 -0.259 0.000 1.183 174 P CA 0.008 62.870 63.100 -0.398 0.000 0.763 174 P CB 0.515 31.910 31.700 -0.508 0.000 0.807 175 R N 1.204 121.627 120.500 -0.128 0.000 2.664 175 R HA 0.541 4.881 4.340 0.000 0.000 0.286 175 R C 0.222 176.657 176.300 0.224 0.000 0.967 175 R CA -0.530 55.620 56.100 0.084 0.000 0.933 175 R CB 0.640 30.974 30.300 0.055 0.000 1.146 175 R HN 0.471 nan 8.270 nan 0.000 0.468 176 T N -0.984 113.759 114.554 0.316 0.000 2.868 176 T HA 0.144 4.494 4.350 0.000 0.000 0.292 176 T C 1.169 176.014 174.700 0.242 0.000 1.028 176 T CA -0.248 62.022 62.100 0.285 0.000 1.059 176 T CB 0.325 69.317 68.868 0.207 0.000 0.991 176 T HN 0.370 nan 8.240 nan 0.000 0.531 177 F N 0.826 120.824 119.950 0.080 0.000 2.161 177 F HA 0.044 4.571 4.527 0.000 0.000 0.300 177 F C 2.637 178.418 175.800 -0.033 0.000 1.089 177 F CA 1.381 59.299 58.000 -0.138 0.000 1.282 177 F CB -0.406 38.404 39.000 -0.317 0.000 1.010 177 F HN 0.624 nan 8.300 nan 0.000 0.485 178 K N 0.210 120.728 120.400 0.197 0.000 2.032 178 K HA -0.223 4.097 4.320 0.000 0.000 0.209 178 K C 1.960 178.627 176.600 0.112 0.000 1.048 178 K CA 1.928 58.283 56.287 0.112 0.000 0.927 178 K CB -0.356 32.189 32.500 0.076 0.000 0.712 178 K HN 0.355 nan 8.250 nan 0.000 0.441 179 E N 0.468 120.751 120.200 0.139 0.000 2.085 179 E HA -0.181 4.169 4.350 0.000 0.000 0.194 179 E C 1.998 178.669 176.600 0.118 0.000 0.994 179 E CA 0.899 57.377 56.400 0.130 0.000 0.801 179 E CB -0.019 29.777 29.700 0.160 0.000 0.743 179 E HN 0.197 nan 8.360 nan 0.000 0.453 180 I N 0.829 121.484 120.570 0.142 0.000 2.394 180 I HA -0.231 3.939 4.170 0.000 0.000 0.251 180 I C 2.345 178.527 176.117 0.108 0.000 1.136 180 I CA 0.797 62.177 61.300 0.133 0.000 1.425 180 I CB -1.093 37.017 38.000 0.183 0.000 1.079 180 I HN 0.266 nan 8.210 nan 0.000 0.425 181 C N 0.788 120.150 119.300 0.104 0.000 2.425 181 C HA -0.086 4.374 4.460 0.000 0.000 0.277 181 C C 3.129 178.153 174.990 0.057 0.000 1.280 181 C CA 0.763 59.825 59.018 0.073 0.000 1.744 181 C CB -1.160 26.615 27.740 0.057 0.000 1.989 181 C HN 0.586 nan 8.230 nan 0.000 0.491 182 A N 0.937 123.793 122.820 0.060 0.000 1.873 182 A HA -0.180 4.140 4.320 0.000 0.000 0.218 182 A C 2.068 179.678 177.584 0.044 0.000 1.193 182 A CA 2.563 54.629 52.037 0.048 0.000 0.629 182 A CB -0.931 18.101 19.000 0.054 0.000 0.826 182 A HN 0.869 nan 8.150 nan 0.000 0.447 183 V N -2.281 117.664 119.914 0.051 0.000 3.620 183 V HA 0.378 4.498 4.120 0.000 0.000 0.286 183 V C 0.557 176.677 176.094 0.042 0.000 1.288 183 V CA 0.642 62.968 62.300 0.043 0.000 1.178 183 V CB -1.043 30.806 31.823 0.043 0.000 0.986 183 V HN 0.524 nan 8.190 nan 0.000 0.431 184 S N 0.621 116.349 115.700 0.046 0.000 2.566 184 S HA 0.520 4.990 4.470 0.000 0.000 0.298 184 S C 0.860 175.482 174.600 0.037 0.000 1.083 184 S CA -0.415 57.812 58.200 0.046 0.000 0.978 184 S CB 1.998 65.236 63.200 0.062 0.000 1.073 184 S HN 0.627 nan 8.310 nan 0.000 0.491 185 R N 2.527 123.048 120.500 0.034 0.000 2.276 185 R HA 0.193 4.533 4.340 0.000 0.000 0.203 185 R C 0.160 176.477 176.300 0.029 0.000 1.017 185 R CA 0.471 56.588 56.100 0.028 0.000 1.010 185 R CB -0.140 30.175 30.300 0.025 0.000 0.900 185 R HN 0.530 nan 8.270 nan 0.000 0.469 186 I N 2.070 122.663 120.570 0.038 0.000 2.566 186 I HA 0.129 4.299 4.170 0.000 0.000 0.303 186 I C 0.501 176.634 176.117 0.027 0.000 0.983 186 I CA -0.633 60.689 61.300 0.036 0.000 1.235 186 I CB 1.620 39.651 38.000 0.053 0.000 1.386 186 I HN 0.204 nan 8.210 nan 0.000 0.494 187 S N 4.247 119.954 115.700 0.012 0.000 2.601 187 S HA 0.217 4.687 4.470 0.000 0.000 0.271 187 S C 0.984 175.568 174.600 -0.027 0.000 1.305 187 S CA -0.635 57.561 58.200 -0.007 0.000 1.022 187 S CB 1.717 64.907 63.200 -0.017 0.000 0.940 187 S HN 0.684 nan 8.310 nan 0.000 0.525 188 K N 1.360 121.728 120.400 -0.052 0.000 2.113 188 K HA -0.216 4.105 4.320 0.000 0.000 0.208 188 K C 2.021 178.496 176.600 -0.209 0.000 1.047 188 K CA 1.718 57.930 56.287 -0.125 0.000 0.928 188 K CB -0.293 32.122 32.500 -0.142 0.000 0.716 188 K HN 0.774 nan 8.250 nan 0.000 0.446 189 K N 0.655 120.968 120.400 -0.145 0.000 2.057 189 K HA -0.218 4.102 4.320 0.000 0.000 0.207 189 K C 2.013 178.551 176.600 -0.103 0.000 1.049 189 K CA 1.903 58.106 56.287 -0.140 0.000 0.931 189 K CB -0.074 32.374 32.500 -0.088 0.000 0.714 189 K HN 0.038 nan 8.250 nan 0.000 0.440 190 E N 0.912 121.080 120.200 -0.054 0.000 2.107 190 E HA -0.086 4.264 4.350 0.000 0.000 0.191 190 E C 1.783 178.393 176.600 0.017 0.000 0.982 190 E CA 1.146 57.541 56.400 -0.009 0.000 0.809 190 E CB -0.123 29.585 29.700 0.013 0.000 0.756 190 E HN 0.405 nan 8.360 nan 0.000 0.459 191 I N 0.106 120.682 120.570 0.010 0.000 2.142 191 I HA -0.203 3.967 4.170 0.000 0.000 0.240 191 I C 2.383 178.555 176.117 0.093 0.000 1.078 191 I CA 1.329 62.678 61.300 0.081 0.000 1.343 191 I CB -0.746 37.317 38.000 0.105 0.000 1.046 191 I HN 0.288 nan 8.210 nan 0.000 0.405 192 G N 0.609 109.316 108.800 -0.154 0.000 2.469 192 G HA2 -0.258 3.703 3.960 0.000 0.000 0.219 192 G HA3 -0.258 3.703 3.960 0.000 0.000 0.219 192 G C 1.821 176.765 174.900 0.074 0.000 1.150 192 G CA 0.613 45.578 45.100 -0.224 0.000 0.763 192 G HN 0.295 nan 8.290 nan 0.000 0.561 193 R N -0.678 119.839 120.500 0.027 0.000 2.073 193 R HA -0.073 4.267 4.340 0.000 0.000 0.234 193 R C 2.751 179.123 176.300 0.121 0.000 1.134 193 R CA 1.444 57.582 56.100 0.064 0.000 0.952 193 R CB -0.760 29.556 30.300 0.028 0.000 0.850 193 R HN 0.400 nan 8.270 nan 0.000 0.433 194 C N 0.138 119.521 119.300 0.139 0.000 2.429 194 C HA -0.139 4.321 4.460 0.000 0.000 0.277 194 C C 2.421 177.547 174.990 0.226 0.000 1.262 194 C CA 0.406 59.519 59.018 0.158 0.000 1.733 194 C CB -1.073 26.767 27.740 0.167 0.000 2.010 194 C HN 0.490 nan 8.230 nan 0.000 0.483 195 F N 2.290 122.324 119.950 0.141 0.000 2.063 195 F HA -0.241 4.286 4.527 0.000 0.000 0.298 195 F C 2.317 178.209 175.800 0.154 0.000 1.109 195 F CA 2.029 60.150 58.000 0.202 0.000 1.212 195 F CB -0.498 38.691 39.000 0.316 0.000 0.973 195 F HN 0.161 nan 8.300 nan 0.000 0.480 196 K N -0.097 120.391 120.400 0.146 0.000 2.057 196 K HA -0.135 4.185 4.320 0.000 0.000 0.207 196 K C 1.991 178.549 176.600 -0.071 0.000 1.049 196 K CA 1.306 57.555 56.287 -0.063 0.000 0.931 196 K CB -0.430 32.131 32.500 0.103 0.000 0.714 196 K HN 0.262 nan 8.250 nan 0.000 0.440 197 L N 1.114 122.339 121.223 0.003 0.000 2.131 197 L HA -0.135 4.205 4.340 0.000 0.000 0.210 197 L C 2.211 179.063 176.870 -0.030 0.000 1.092 197 L CA 1.550 56.385 54.840 -0.008 0.000 0.759 197 L CB -0.867 41.201 42.059 0.016 0.000 0.903 197 L HN 0.221 nan 8.230 nan 0.000 0.435 198 I N -0.795 119.758 120.570 -0.028 0.000 2.233 198 I HA -0.297 3.874 4.170 0.000 0.000 0.243 198 I C 2.455 178.524 176.117 -0.079 0.000 1.093 198 I CA 0.842 62.123 61.300 -0.031 0.000 1.380 198 I CB -0.138 37.876 38.000 0.023 0.000 1.067 198 I HN 0.177 nan 8.210 nan 0.000 0.413 199 L N 0.320 121.443 121.223 -0.167 0.000 2.042 199 L HA -0.236 4.104 4.340 0.000 0.000 0.210 199 L C 2.554 179.358 176.870 -0.109 0.000 1.076 199 L CA 1.263 55.998 54.840 -0.176 0.000 0.749 199 L CB -0.583 41.293 42.059 -0.304 0.000 0.893 199 L HN 0.140 nan 8.230 nan 0.000 0.432 200 K N 0.301 120.643 120.400 -0.096 0.000 2.057 200 K HA -0.065 4.256 4.320 0.000 0.000 0.206 200 K C 2.141 178.713 176.600 -0.047 0.000 1.050 200 K CA 1.452 57.702 56.287 -0.061 0.000 0.935 200 K CB -0.551 31.920 32.500 -0.048 0.000 0.715 200 K HN 0.246 nan 8.250 nan 0.000 0.439 201 A N -0.150 122.643 122.820 -0.045 0.000 1.902 201 A HA -0.103 4.217 4.320 0.000 0.000 0.217 201 A C 1.567 179.129 177.584 -0.036 0.000 1.181 201 A CA 1.285 53.298 52.037 -0.039 0.000 0.623 201 A CB -0.349 18.627 19.000 -0.040 0.000 0.818 201 A HN 0.208 nan 8.150 nan 0.000 0.443 202 L N 0.330 121.530 121.223 -0.038 0.000 2.629 202 L HA 0.142 4.482 4.340 0.000 0.000 0.230 202 L C 0.270 177.122 176.870 -0.031 0.000 1.151 202 L CA 0.355 55.176 54.840 -0.031 0.000 0.924 202 L CB -0.895 41.149 42.059 -0.026 0.000 1.137 202 L HN 0.450 nan 8.230 nan 0.000 0.457 203 E N -0.148 120.031 120.200 -0.035 0.000 2.238 203 E HA -0.265 4.085 4.350 0.000 0.000 0.219 203 E C 0.513 177.093 176.600 -0.033 0.000 1.275 203 E CA 0.856 57.236 56.400 -0.032 0.000 0.714 203 E CB -1.458 28.228 29.700 -0.024 0.000 1.154 203 E HN 0.419 nan 8.360 nan 0.000 0.363 204 T N -1.089 113.438 114.554 -0.044 0.000 2.883 204 T HA 0.643 4.994 4.350 0.000 0.000 0.284 204 T C -0.586 174.081 174.700 -0.055 0.000 1.041 204 T CA 0.220 62.295 62.100 -0.041 0.000 1.007 204 T CB 2.031 70.877 68.868 -0.036 0.000 1.220 204 T HN 0.282 nan 8.240 nan 0.000 0.552 205 S N -0.196 115.479 115.700 -0.043 0.000 2.688 205 S HA 0.816 5.286 4.470 0.000 0.000 0.275 205 S C -1.313 173.278 174.600 -0.013 0.000 1.175 205 S CA -0.222 57.955 58.200 -0.038 0.000 0.818 205 S CB 1.080 64.269 63.200 -0.019 0.000 1.157 205 S HN 1.444 nan 8.310 nan 0.000 0.482 206 V N -1.089 118.836 119.914 0.019 0.000 3.012 206 V HA 0.637 4.757 4.120 0.000 0.000 0.307 206 V C -1.424 174.696 176.094 0.044 0.000 1.166 206 V CA -1.011 61.309 62.300 0.034 0.000 0.974 206 V CB 1.605 33.472 31.823 0.073 0.000 1.040 206 V HN 0.900 nan 8.190 nan 0.000 0.428 207 D N 2.347 122.757 120.400 0.016 0.000 2.414 207 D HA 0.318 4.958 4.640 0.000 0.000 0.242 207 D C 0.266 176.586 176.300 0.033 0.000 1.129 207 D CA 0.272 54.281 54.000 0.015 0.000 0.885 207 D CB 1.512 42.306 40.800 -0.010 0.000 1.198 207 D HN 0.664 nan 8.370 nan 0.000 0.437 208 L N 2.002 123.253 121.223 0.046 0.000 2.543 208 L HA -0.039 4.301 4.340 0.000 0.000 0.285 208 L C 0.653 177.552 176.870 0.049 0.000 1.236 208 L CA 0.172 55.052 54.840 0.066 0.000 0.871 208 L CB 0.190 42.285 42.059 0.061 0.000 1.121 208 L HN 0.291 nan 8.230 nan 0.000 0.501 209 I N 0.362 120.978 120.570 0.077 0.000 2.720 209 I HA 0.455 4.625 4.170 0.000 0.000 0.287 209 I C 0.423 176.600 176.117 0.101 0.000 1.090 209 I CA -0.360 60.984 61.300 0.074 0.000 1.384 209 I CB 1.133 39.233 38.000 0.167 0.000 1.420 209 I HN 0.633 nan 8.210 nan 0.000 0.575 210 T N -0.315 114.287 114.554 0.081 0.000 2.907 210 T HA 0.362 4.712 4.350 0.000 0.000 0.290 210 T C 1.026 175.825 174.700 0.165 0.000 1.066 210 T CA -0.061 62.093 62.100 0.089 0.000 1.012 210 T CB 1.505 70.387 68.868 0.024 0.000 1.184 210 T HN 0.778 nan 8.240 nan 0.000 0.522 211 T N -0.803 113.834 114.554 0.138 0.000 2.759 211 T HA 0.014 4.364 4.350 0.000 0.000 0.269 211 T C 2.320 177.117 174.700 0.162 0.000 1.042 211 T CA 1.406 63.613 62.100 0.179 0.000 1.140 211 T CB -1.272 67.654 68.868 0.096 0.000 0.864 211 T HN 0.921 nan 8.240 nan 0.000 0.455 212 G N 1.859 110.693 108.800 0.057 0.000 2.462 212 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 212 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 212 G C 1.147 176.002 174.900 -0.075 0.000 1.121 212 G CA 0.842 45.942 45.100 -0.000 0.000 0.758 212 G HN 0.448 nan 8.290 nan 0.000 0.559 213 D N -0.166 120.142 120.400 -0.154 0.000 2.384 213 D HA -0.021 4.619 4.640 0.000 0.000 0.222 213 D C 1.199 177.036 176.300 -0.771 0.000 0.976 213 D CA 0.653 54.376 54.000 -0.463 0.000 0.915 213 D CB -0.118 40.299 40.800 -0.639 0.000 0.896 213 D HN 0.514 nan 8.370 nan 0.000 0.523 214 F N -1.312 118.494 119.950 -0.240 0.000 2.834 214 F HA 0.175 4.702 4.527 0.000 0.000 0.332 214 F C 1.997 177.563 175.800 -0.391 0.000 1.056 214 F CA -0.397 57.281 58.000 -0.536 0.000 1.178 214 F CB -0.010 38.508 39.000 -0.802 0.000 1.037 214 F HN -0.224 nan 8.300 nan 0.000 0.580 215 M N 0.523 120.146 119.600 0.039 0.000 2.089 215 M HA -0.222 4.258 4.480 0.000 0.000 0.257 215 M C 2.222 178.554 176.300 0.053 0.000 1.071 215 M CA 1.814 57.168 55.300 0.091 0.000 1.096 215 M CB -1.342 31.297 32.600 0.064 0.000 1.330 215 M HN 0.110 nan 8.290 nan 0.000 0.403 216 S N -0.139 115.549 115.700 -0.020 0.000 2.380 216 S HA -0.196 4.274 4.470 0.000 0.000 0.217 216 S C 1.906 176.506 174.600 0.000 0.000 1.036 216 S CA 1.614 59.805 58.200 -0.016 0.000 1.050 216 S CB -0.649 62.517 63.200 -0.055 0.000 1.016 216 S HN 0.435 nan 8.310 nan 0.000 0.419 217 R N 0.735 121.196 120.500 -0.064 0.000 2.094 217 R HA -0.132 4.208 4.340 0.000 0.000 0.239 217 R C 2.167 178.541 176.300 0.123 0.000 1.137 217 R CA 1.791 57.876 56.100 -0.025 0.000 0.943 217 R CB -0.543 29.687 30.300 -0.118 0.000 0.850 217 R HN 0.474 nan 8.270 nan 0.000 0.433 218 F N 0.227 120.237 119.950 0.100 0.000 2.046 218 F HA -0.345 4.182 4.527 0.000 0.000 0.297 218 F C 2.812 178.652 175.800 0.067 0.000 1.123 218 F CA 0.825 58.879 58.000 0.089 0.000 1.199 218 F CB -0.407 38.654 39.000 0.102 0.000 0.972 218 F HN 0.214 nan 8.300 nan 0.000 0.474 219 C N -0.684 118.778 119.300 0.269 0.000 2.411 219 C HA -0.205 4.255 4.460 0.000 0.000 0.279 219 C C 3.086 178.151 174.990 0.125 0.000 1.288 219 C CA 1.323 60.441 59.018 0.167 0.000 1.764 219 C CB -1.324 26.493 27.740 0.129 0.000 1.974 219 C HN 0.597 nan 8.230 nan 0.000 0.498 220 S N 1.962 117.730 115.700 0.113 0.000 2.345 220 S HA -0.163 4.307 4.470 0.000 0.000 0.220 220 S C 1.543 176.197 174.600 0.090 0.000 1.031 220 S CA 2.056 60.305 58.200 0.083 0.000 0.996 220 S CB -0.575 62.662 63.200 0.062 0.000 0.882 220 S HN 0.662 nan 8.310 nan 0.000 0.445 221 N N 1.256 120.027 118.700 0.119 0.000 2.334 221 N HA 0.012 4.752 4.740 0.000 0.000 0.187 221 N C 1.301 176.865 175.510 0.090 0.000 1.016 221 N CA 1.011 54.127 53.050 0.110 0.000 0.879 221 N CB -0.342 38.236 38.487 0.152 0.000 0.965 221 N HN 0.428 nan 8.380 nan 0.000 0.438 222 L N -0.514 120.768 121.223 0.098 0.000 2.607 222 L HA 0.157 4.497 4.340 0.000 0.000 0.228 222 L C -0.084 176.827 176.870 0.069 0.000 1.123 222 L CA -0.223 54.663 54.840 0.078 0.000 0.890 222 L CB -0.135 41.977 42.059 0.088 0.000 1.103 222 L HN 0.167 nan 8.230 nan 0.000 0.468 223 C N 0.894 120.234 119.300 0.067 0.000 4.167 223 C HA -0.188 4.272 4.460 0.000 0.000 0.302 223 C C 0.510 175.535 174.990 0.058 0.000 1.384 223 C CA -0.318 58.734 59.018 0.055 0.000 2.041 223 C CB -3.224 24.543 27.740 0.045 0.000 1.303 223 C HN 0.287 nan 8.230 nan 0.000 0.718 224 L N 2.379 123.643 121.223 0.068 0.000 2.289 224 L HA 0.520 4.860 4.340 0.000 0.000 0.285 224 L C -1.594 175.315 176.870 0.065 0.000 1.049 224 L CA -1.296 53.587 54.840 0.072 0.000 0.804 224 L CB 0.954 43.065 42.059 0.087 0.000 1.195 224 L HN 0.020 nan 8.230 nan 0.000 0.428 225 P HA 0.020 nan 4.420 nan 0.000 0.264 225 P C -0.092 177.246 177.300 0.063 0.000 1.193 225 P CA -0.328 62.804 63.100 0.054 0.000 0.763 225 P CB 0.402 32.129 31.700 0.046 0.000 0.810 226 K N 3.117 123.548 120.400 0.051 0.000 2.184 226 K HA -0.265 4.055 4.320 0.000 0.000 0.210 226 K C 1.689 178.329 176.600 0.067 0.000 1.048 226 K CA 1.731 58.048 56.287 0.051 0.000 0.931 226 K CB -0.913 31.609 32.500 0.037 0.000 0.718 226 K HN 0.534 nan 8.250 nan 0.000 0.465 227 Q N 0.504 120.350 119.800 0.076 0.000 2.061 227 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 227 Q C 2.229 178.339 176.000 0.182 0.000 0.984 227 Q CA 2.057 57.928 55.803 0.114 0.000 0.846 227 Q CB -0.082 28.708 28.738 0.087 0.000 0.902 227 Q HN 0.345 nan 8.270 nan 0.000 0.421 228 V N -0.685 119.332 119.914 0.172 0.000 2.358 228 V HA -0.279 3.842 4.120 0.000 0.000 0.246 228 V C 2.164 178.313 176.094 0.091 0.000 1.047 228 V CA 2.295 64.700 62.300 0.175 0.000 1.035 228 V CB -0.669 31.250 31.823 0.159 0.000 0.658 228 V HN 0.508 nan 8.190 nan 0.000 0.452 229 Q N -1.015 118.835 119.800 0.084 0.000 2.133 229 Q HA -0.307 4.033 4.340 0.000 0.000 0.208 229 Q C 2.229 178.258 176.000 0.048 0.000 0.991 229 Q CA 2.690 58.534 55.803 0.067 0.000 0.867 229 Q CB -0.257 28.519 28.738 0.064 0.000 0.911 229 Q HN 0.594 nan 8.270 nan 0.000 0.417 230 M N 0.200 119.832 119.600 0.053 0.000 2.132 230 M HA -0.055 4.425 4.480 0.000 0.000 0.263 230 M C 2.127 178.437 176.300 0.016 0.000 1.065 230 M CA 1.660 56.987 55.300 0.045 0.000 1.122 230 M CB -1.289 31.345 32.600 0.058 0.000 1.365 230 M HN 0.398 nan 8.290 nan 0.000 0.411 231 A N -0.139 122.664 122.820 -0.028 0.000 1.849 231 A HA -0.143 4.177 4.320 0.000 0.000 0.217 231 A C 2.401 179.861 177.584 -0.206 0.000 1.202 231 A CA 2.904 54.810 52.037 -0.219 0.000 0.629 231 A CB -1.501 17.255 19.000 -0.408 0.000 0.834 231 A HN 0.503 nan 8.150 nan 0.000 0.447 232 A N -1.230 121.508 122.820 -0.137 0.000 1.869 232 A HA -0.220 4.100 4.320 0.000 0.000 0.218 232 A C 2.323 179.874 177.584 -0.054 0.000 1.203 232 A CA 2.881 54.860 52.037 -0.096 0.000 0.638 232 A CB -1.705 17.297 19.000 0.003 0.000 0.831 232 A HN 0.500 nan 8.150 nan 0.000 0.450 233 T N -1.211 113.340 114.554 -0.006 0.000 2.685 233 T HA -0.239 4.111 4.350 0.000 0.000 0.268 233 T C 1.893 176.581 174.700 -0.019 0.000 1.034 233 T CA 1.692 63.795 62.100 0.006 0.000 1.149 233 T CB -0.514 68.366 68.868 0.021 0.000 0.860 233 T HN 0.653 nan 8.240 nan 0.000 0.449 234 H N 1.079 120.091 119.070 -0.097 0.000 2.299 234 H HA 0.007 4.563 4.556 0.000 0.000 0.302 234 H C 2.288 177.534 175.328 -0.137 0.000 1.078 234 H CA 1.513 57.498 56.048 -0.105 0.000 1.323 234 H CB -0.384 29.308 29.762 -0.117 0.000 1.381 234 H HN 0.358 nan 8.280 nan 0.000 0.498 235 I N 0.965 121.489 120.570 -0.077 0.000 2.118 235 I HA -0.322 3.848 4.170 0.000 0.000 0.241 235 I C 3.053 179.088 176.117 -0.137 0.000 1.070 235 I CA 1.288 62.483 61.300 -0.175 0.000 1.327 235 I CB -0.753 37.035 38.000 -0.353 0.000 1.034 235 I HN 0.229 nan 8.210 nan 0.000 0.405 236 A N 0.952 123.712 122.820 -0.100 0.000 1.859 236 A HA -0.296 4.024 4.320 0.000 0.000 0.217 236 A C 2.393 179.933 177.584 -0.073 0.000 1.198 236 A CA 2.379 54.382 52.037 -0.056 0.000 0.629 236 A CB -0.717 18.278 19.000 -0.009 0.000 0.830 236 A HN 0.291 nan 8.150 nan 0.000 0.446 237 R N -0.264 120.172 120.500 -0.106 0.000 2.096 237 R HA -0.123 4.217 4.340 0.000 0.000 0.240 237 R C 2.237 178.449 176.300 -0.146 0.000 1.139 237 R CA 1.936 57.962 56.100 -0.124 0.000 0.952 237 R CB -0.301 29.899 30.300 -0.167 0.000 0.854 237 R HN 0.418 nan 8.270 nan 0.000 0.436 238 K N -0.146 120.124 120.400 -0.216 0.000 1.991 238 K HA -0.104 4.216 4.320 0.000 0.000 0.212 238 K C 1.977 178.524 176.600 -0.088 0.000 1.049 238 K CA 1.632 57.818 56.287 -0.169 0.000 0.932 238 K CB -0.689 31.715 32.500 -0.162 0.000 0.717 238 K HN 0.274 nan 8.250 nan 0.000 0.441 239 A N 1.050 123.822 122.820 -0.078 0.000 1.915 239 A HA -0.208 4.112 4.320 0.000 0.000 0.220 239 A C 2.477 180.041 177.584 -0.033 0.000 1.198 239 A CA 2.528 54.535 52.037 -0.049 0.000 0.647 239 A CB -0.939 18.032 19.000 -0.048 0.000 0.825 239 A HN 0.136 nan 8.150 nan 0.000 0.456 240 V N -0.638 119.255 119.914 -0.034 0.000 2.358 240 V HA -0.246 3.874 4.120 0.000 0.000 0.246 240 V C 2.377 178.459 176.094 -0.021 0.000 1.047 240 V CA 2.260 64.549 62.300 -0.019 0.000 1.035 240 V CB -0.923 30.891 31.823 -0.015 0.000 0.658 240 V HN 0.648 nan 8.190 nan 0.000 0.452 241 E N -0.168 120.011 120.200 -0.035 0.000 2.118 241 E HA -0.208 4.142 4.350 0.000 0.000 0.195 241 E C 1.901 178.488 176.600 -0.020 0.000 0.992 241 E CA 1.022 57.404 56.400 -0.031 0.000 0.804 241 E CB -0.111 29.562 29.700 -0.046 0.000 0.741 241 E HN 0.314 nan 8.360 nan 0.000 0.458 242 L N 0.637 121.847 121.223 -0.021 0.000 2.552 242 L HA -0.023 4.318 4.340 0.000 0.000 0.227 242 L C 0.046 176.913 176.870 -0.006 0.000 1.146 242 L CA 0.941 55.774 54.840 -0.011 0.000 0.858 242 L CB -0.319 41.733 42.059 -0.012 0.000 0.969 242 L HN 0.113 nan 8.230 nan 0.000 0.451 243 D N -1.946 118.451 120.400 -0.006 0.000 2.699 243 D HA -0.233 4.407 4.640 0.000 0.000 0.239 243 D C 0.954 177.255 176.300 0.002 0.000 1.136 243 D CA 0.333 54.333 54.000 -0.000 0.000 0.668 243 D CB -0.892 39.910 40.800 0.002 0.000 1.060 243 D HN 0.094 nan 8.370 nan 0.000 0.429 244 L N -0.339 120.884 121.223 -0.001 0.000 2.446 244 L HA 0.148 4.488 4.340 0.000 0.000 0.219 244 L C 1.695 178.569 176.870 0.007 0.000 1.116 244 L CA 1.070 55.911 54.840 0.002 0.000 0.844 244 L CB 0.399 42.456 42.059 -0.004 0.000 0.970 244 L HN 0.363 nan 8.230 nan 0.000 0.457 245 V N -3.174 116.744 119.914 0.007 0.000 2.727 245 V HA 0.418 4.538 4.120 0.000 0.000 0.336 245 V C -2.434 173.669 176.094 0.014 0.000 1.228 245 V CA -1.512 60.796 62.300 0.012 0.000 1.270 245 V CB -0.374 31.457 31.823 0.013 0.000 1.486 245 V HN 0.018 nan 8.190 nan 0.000 0.638 246 P HA 0.218 nan 4.420 nan 0.000 0.265 246 P C 1.210 178.520 177.300 0.017 0.000 1.193 246 P CA 1.905 65.014 63.100 0.015 0.000 0.765 246 P CB 1.157 32.865 31.700 0.013 0.000 0.823 247 G N 2.402 111.214 108.800 0.020 0.000 2.267 247 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 247 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 247 G C 0.330 175.243 174.900 0.021 0.000 0.998 247 G CA -0.184 44.929 45.100 0.021 0.000 0.620 247 G HN 0.608 nan 8.290 nan 0.000 0.529 248 R N 1.051 121.563 120.500 0.020 0.000 2.582 248 R HA 0.571 4.911 4.340 0.000 0.000 0.271 248 R C 0.730 177.045 176.300 0.025 0.000 1.078 248 R CA -0.044 56.066 56.100 0.018 0.000 1.127 248 R CB 0.480 30.789 30.300 0.016 0.000 1.038 248 R HN 0.424 nan 8.270 nan 0.000 0.500 249 S N 1.750 117.462 115.700 0.020 0.000 2.549 249 S HA 0.115 4.585 4.470 0.000 0.000 0.283 249 S C -1.464 173.152 174.600 0.027 0.000 1.320 249 S CA -1.196 57.020 58.200 0.028 0.000 1.058 249 S CB 0.567 63.776 63.200 0.015 0.000 0.882 249 S HN 0.266 nan 8.310 nan 0.000 0.498 250 P HA -0.111 nan 4.420 nan 0.000 0.217 250 P C 1.186 178.504 177.300 0.031 0.000 1.148 250 P CA 1.290 64.435 63.100 0.076 0.000 0.828 250 P CB 0.003 31.793 31.700 0.150 0.000 0.783 251 I N -1.442 119.082 120.570 -0.077 0.000 2.315 251 I HA -0.213 3.957 4.170 0.000 0.000 0.248 251 I C 2.188 178.258 176.117 -0.079 0.000 1.117 251 I CA 1.336 62.514 61.300 -0.203 0.000 1.404 251 I CB -0.637 37.165 38.000 -0.330 0.000 1.071 251 I HN -0.043 nan 8.210 nan 0.000 0.419 252 S N 0.533 116.202 115.700 -0.051 0.000 2.356 252 S HA -0.131 4.339 4.470 0.000 0.000 0.223 252 S C 2.144 176.745 174.600 0.000 0.000 1.032 252 S CA 1.244 59.423 58.200 -0.035 0.000 1.005 252 S CB -0.247 62.940 63.200 -0.021 0.000 0.867 252 S HN 0.207 nan 8.310 nan 0.000 0.449 253 V N 2.220 122.146 119.914 0.019 0.000 2.287 253 V HA -0.240 3.880 4.120 0.000 0.000 0.248 253 V C 2.639 178.766 176.094 0.055 0.000 1.053 253 V CA 1.743 64.065 62.300 0.037 0.000 1.027 253 V CB -1.333 30.510 31.823 0.034 0.000 0.646 253 V HN 0.535 nan 8.190 nan 0.000 0.447 254 A N 0.252 123.117 122.820 0.075 0.000 1.873 254 A HA -0.227 4.093 4.320 0.000 0.000 0.218 254 A C 2.464 180.118 177.584 0.116 0.000 1.193 254 A CA 2.590 54.705 52.037 0.130 0.000 0.629 254 A CB -1.042 18.094 19.000 0.227 0.000 0.826 254 A HN 0.621 nan 8.150 nan 0.000 0.447 255 A N -0.444 122.408 122.820 0.052 0.000 1.940 255 A HA 0.116 4.436 4.320 0.000 0.000 0.219 255 A C 2.492 180.123 177.584 0.077 0.000 1.176 255 A CA 2.315 54.352 52.037 -0.001 0.000 0.631 255 A CB -0.982 17.952 19.000 -0.110 0.000 0.814 255 A HN 1.146 nan 8.150 nan 0.000 0.446 256 A N -0.299 122.581 122.820 0.100 0.000 1.898 256 A HA 0.227 4.547 4.320 0.000 0.000 0.216 256 A C 2.501 180.235 177.584 0.251 0.000 1.181 256 A CA 1.894 54.059 52.037 0.213 0.000 0.620 256 A CB -0.971 18.138 19.000 0.183 0.000 0.819 256 A HN 1.013 nan 8.150 nan 0.000 0.442 257 A N 0.342 123.237 122.820 0.126 0.000 1.858 257 A HA -0.117 4.203 4.320 0.000 0.000 0.216 257 A C 2.112 179.740 177.584 0.073 0.000 1.190 257 A CA 1.580 53.647 52.037 0.050 0.000 0.617 257 A CB -0.708 18.296 19.000 0.006 0.000 0.827 257 A HN 0.499 nan 8.150 nan 0.000 0.443 258 I N -2.023 118.617 120.570 0.117 0.000 2.151 258 I HA -0.321 3.849 4.170 0.000 0.000 0.243 258 I C 2.501 178.728 176.117 0.183 0.000 1.080 258 I CA 2.155 63.533 61.300 0.129 0.000 1.339 258 I CB -0.616 37.469 38.000 0.142 0.000 1.039 258 I HN 0.567 nan 8.210 nan 0.000 0.409 259 Y N 1.246 121.605 120.300 0.098 0.000 2.070 259 Y HA -0.380 4.170 4.550 0.000 0.000 0.280 259 Y C 2.861 178.893 175.900 0.220 0.000 1.148 259 Y CA 2.147 60.323 58.100 0.128 0.000 1.125 259 Y CB -0.150 38.379 38.460 0.115 0.000 0.975 259 Y HN 0.039 nan 8.280 nan 0.000 0.492 260 M N 0.062 119.862 119.600 0.333 0.000 2.073 260 M HA -0.290 4.190 4.480 0.000 0.000 0.258 260 M C 2.339 178.760 176.300 0.201 0.000 1.070 260 M CA 2.337 57.815 55.300 0.296 0.000 1.103 260 M CB -0.468 32.243 32.600 0.185 0.000 1.321 260 M HN 0.456 nan 8.290 nan 0.000 0.405 261 A N -0.429 122.423 122.820 0.054 0.000 1.851 261 A HA -0.236 4.084 4.320 0.000 0.000 0.216 261 A C 2.233 179.930 177.584 0.188 0.000 1.195 261 A CA 2.614 54.686 52.037 0.058 0.000 0.622 261 A CB -1.502 17.449 19.000 -0.081 0.000 0.831 261 A HN 0.681 nan 8.150 nan 0.000 0.444 262 S N -1.097 114.674 115.700 0.118 0.000 2.387 262 S HA -0.249 4.221 4.470 0.000 0.000 0.230 262 S C 2.010 176.658 174.600 0.080 0.000 1.035 262 S CA 1.826 60.089 58.200 0.105 0.000 1.014 262 S CB -0.450 62.799 63.200 0.082 0.000 0.836 262 S HN 0.555 nan 8.310 nan 0.000 0.466 263 Q N 0.076 119.878 119.800 0.004 0.000 2.369 263 Q HA 0.198 4.539 4.340 0.000 0.000 0.206 263 Q C 1.944 178.030 176.000 0.143 0.000 0.963 263 Q CA 1.027 56.816 55.803 -0.023 0.000 0.894 263 Q CB -0.392 28.213 28.738 -0.221 0.000 0.965 263 Q HN 0.713 nan 8.270 nan 0.000 0.475 264 A N 0.305 123.296 122.820 0.286 0.000 2.308 264 A HA 0.153 4.473 4.320 0.000 0.000 0.217 264 A C 0.828 178.622 177.584 0.350 0.000 1.216 264 A CA 0.058 52.341 52.037 0.411 0.000 0.864 264 A CB 0.241 19.600 19.000 0.598 0.000 0.902 264 A HN 0.252 nan 8.150 nan 0.000 0.499 265 S N -2.237 113.615 115.700 0.253 0.000 2.726 265 S HA 0.704 5.174 4.470 0.000 0.000 0.308 265 S C 1.015 175.669 174.600 0.091 0.000 1.115 265 S CA -0.109 58.188 58.200 0.162 0.000 0.965 265 S CB 1.530 64.853 63.200 0.206 0.000 1.145 265 S HN 0.613 nan 8.310 nan 0.000 0.532 266 A N -0.075 122.775 122.820 0.050 0.000 2.014 266 A HA 0.113 4.433 4.320 0.000 0.000 0.218 266 A C 1.094 178.704 177.584 0.043 0.000 1.163 266 A CA 0.815 52.874 52.037 0.036 0.000 0.652 266 A CB -0.501 18.508 19.000 0.015 0.000 0.808 266 A HN 0.681 nan 8.150 nan 0.000 0.449 267 E N 1.573 121.806 120.200 0.055 0.000 2.392 267 E HA 0.111 4.462 4.350 0.000 0.000 0.307 267 E C -0.502 176.137 176.600 0.065 0.000 1.505 267 E CA 0.048 56.482 56.400 0.057 0.000 1.716 267 E CB -0.375 29.361 29.700 0.061 0.000 1.450 267 E HN 0.521 nan 8.360 nan 0.000 0.484 268 K N 1.139 121.573 120.400 0.056 0.000 2.436 268 K HA 0.172 4.492 4.320 0.000 0.000 0.275 268 K C 0.533 177.167 176.600 0.057 0.000 0.999 268 K CA -0.012 56.303 56.287 0.047 0.000 0.980 268 K CB 0.949 33.467 32.500 0.030 0.000 0.919 268 K HN -0.105 nan 8.250 nan 0.000 0.484 269 R N 0.846 121.389 120.500 0.073 0.000 2.807 269 R HA 0.280 4.620 4.340 0.000 0.000 0.276 269 R C -0.298 176.114 176.300 0.186 0.000 0.979 269 R CA -0.722 55.444 56.100 0.109 0.000 0.928 269 R CB 1.853 32.223 30.300 0.117 0.000 1.191 269 R HN 0.832 nan 8.270 nan 0.000 0.471 270 T N -1.548 113.096 114.554 0.151 0.000 2.909 270 T HA 0.153 4.503 4.350 0.000 0.000 0.286 270 T C 1.152 175.906 174.700 0.090 0.000 1.002 270 T CA -0.592 61.605 62.100 0.162 0.000 1.074 270 T CB 1.348 70.256 68.868 0.067 0.000 0.984 270 T HN 0.451 nan 8.240 nan 0.000 0.495 271 Q N 0.768 120.534 119.800 -0.056 0.000 2.133 271 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 271 Q C 2.261 178.161 176.000 -0.167 0.000 0.991 271 Q CA 1.674 57.283 55.803 -0.323 0.000 0.867 271 Q CB -0.155 28.287 28.738 -0.493 0.000 0.911 271 Q HN 0.700 nan 8.270 nan 0.000 0.417 272 K N 0.835 121.173 120.400 -0.103 0.000 2.097 272 K HA -0.184 4.136 4.320 0.000 0.000 0.205 272 K C 1.761 178.323 176.600 -0.063 0.000 1.050 272 K CA 1.292 57.531 56.287 -0.081 0.000 0.938 272 K CB 0.110 32.576 32.500 -0.056 0.000 0.718 272 K HN 0.271 nan 8.250 nan 0.000 0.442 273 E N 0.558 120.739 120.200 -0.033 0.000 2.031 273 E HA -0.192 4.158 4.350 0.000 0.000 0.193 273 E C 2.129 178.700 176.600 -0.047 0.000 0.994 273 E CA 1.453 57.841 56.400 -0.020 0.000 0.800 273 E CB -0.157 29.551 29.700 0.014 0.000 0.752 273 E HN 0.289 nan 8.360 nan 0.000 0.447 274 I N 1.038 121.582 120.570 -0.044 0.000 2.163 274 I HA -0.224 3.946 4.170 0.000 0.000 0.243 274 I C 2.614 178.621 176.117 -0.183 0.000 1.085 274 I CA 1.305 62.550 61.300 -0.091 0.000 1.347 274 I CB -0.716 37.264 38.000 -0.033 0.000 1.044 274 I HN 0.199 nan 8.210 nan 0.000 0.408 275 G N 0.399 109.103 108.800 -0.161 0.000 2.440 275 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 275 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 275 G C 1.329 176.130 174.900 -0.165 0.000 1.154 275 G CA 1.027 46.022 45.100 -0.176 0.000 0.767 275 G HN 0.338 nan 8.290 nan 0.000 0.552 276 D N 0.283 120.611 120.400 -0.121 0.000 2.117 276 D HA -0.091 4.549 4.640 0.000 0.000 0.197 276 D C 2.453 178.690 176.300 -0.106 0.000 0.987 276 D CA 0.742 54.688 54.000 -0.090 0.000 0.829 276 D CB 0.015 40.783 40.800 -0.054 0.000 0.961 276 D HN 0.251 nan 8.370 nan 0.000 0.460 277 I N 1.441 121.925 120.570 -0.144 0.000 2.202 277 I HA -0.176 3.994 4.170 0.000 0.000 0.242 277 I C 2.429 178.310 176.117 -0.394 0.000 1.091 277 I CA 0.851 62.056 61.300 -0.158 0.000 1.368 277 I CB -0.419 37.509 38.000 -0.121 0.000 1.058 277 I HN -0.125 nan 8.210 nan 0.000 0.410 278 A N -0.314 122.074 122.820 -0.719 0.000 2.066 278 A HA 0.241 4.561 4.320 0.000 0.000 0.218 278 A C 1.888 179.213 177.584 -0.431 0.000 1.157 278 A CA 0.926 52.273 52.037 -1.150 0.000 0.670 278 A CB -1.039 17.363 19.000 -0.997 0.000 0.804 278 A HN 0.673 nan 8.150 nan 0.000 0.453 279 G N -1.128 107.527 108.800 -0.242 0.000 2.182 279 G HA2 -0.016 3.944 3.960 0.000 0.000 0.248 279 G HA3 -0.016 3.944 3.960 0.000 0.000 0.248 279 G C 0.162 174.995 174.900 -0.112 0.000 1.042 279 G CA 0.679 45.712 45.100 -0.111 0.000 0.775 279 G HN 1.872 nan 8.290 nan 0.000 0.501 280 V N -3.379 116.446 119.914 -0.148 0.000 2.914 280 V HA 0.981 5.101 4.120 0.000 0.000 0.314 280 V C 0.412 176.438 176.094 -0.112 0.000 1.084 280 V CA -0.637 61.591 62.300 -0.120 0.000 0.963 280 V CB 1.804 33.545 31.823 -0.136 0.000 1.025 280 V HN 1.808 nan 8.190 nan 0.000 0.432 281 A N 2.167 124.933 122.820 -0.091 0.000 2.371 281 A HA 0.421 4.741 4.320 0.000 0.000 0.257 281 A C 0.976 178.495 177.584 -0.108 0.000 1.089 281 A CA 0.133 52.117 52.037 -0.089 0.000 0.794 281 A CB 0.023 18.981 19.000 -0.070 0.000 1.029 281 A HN 1.014 nan 8.150 nan 0.000 0.488 282 D N 1.934 122.261 120.400 -0.122 0.000 2.221 282 D HA -0.186 4.454 4.640 0.000 0.000 0.204 282 D C 1.850 178.059 176.300 -0.151 0.000 0.982 282 D CA 1.545 55.448 54.000 -0.162 0.000 0.857 282 D CB -0.653 40.042 40.800 -0.176 0.000 0.934 282 D HN 0.499 nan 8.370 nan 0.000 0.475 283 V N 0.621 120.470 119.914 -0.108 0.000 2.427 283 V HA -0.184 3.936 4.120 0.000 0.000 0.248 283 V C 2.162 178.211 176.094 -0.075 0.000 1.051 283 V CA 2.082 64.329 62.300 -0.088 0.000 1.048 283 V CB -0.840 30.945 31.823 -0.064 0.000 0.666 283 V HN 0.035 nan 8.190 nan 0.000 0.456 284 T N 1.161 115.671 114.554 -0.073 0.000 2.746 284 T HA -0.068 4.282 4.350 0.000 0.000 0.267 284 T C 1.808 176.474 174.700 -0.057 0.000 1.039 284 T CA 2.295 64.361 62.100 -0.057 0.000 1.142 284 T CB -0.393 68.438 68.868 -0.060 0.000 0.866 284 T HN 0.540 nan 8.240 nan 0.000 0.444 285 I N 0.639 121.152 120.570 -0.096 0.000 2.142 285 I HA -0.186 3.984 4.170 0.000 0.000 0.240 285 I C 2.791 178.873 176.117 -0.060 0.000 1.078 285 I CA 1.378 62.618 61.300 -0.101 0.000 1.343 285 I CB -0.343 37.527 38.000 -0.216 0.000 1.046 285 I HN 0.121 nan 8.210 nan 0.000 0.405 286 R N 0.293 120.721 120.500 -0.120 0.000 2.117 286 R HA -0.230 4.110 4.340 0.000 0.000 0.243 286 R C 2.350 178.675 176.300 0.042 0.000 1.143 286 R CA 1.500 57.555 56.100 -0.074 0.000 0.968 286 R CB -0.334 29.899 30.300 -0.113 0.000 0.863 286 R HN 0.481 nan 8.270 nan 0.000 0.444 287 Q N -0.338 119.471 119.800 0.015 0.000 2.050 287 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 287 Q C 2.159 178.196 176.000 0.063 0.000 0.980 287 Q CA 1.752 57.575 55.803 0.033 0.000 0.840 287 Q CB 0.074 28.817 28.738 0.008 0.000 0.898 287 Q HN 0.253 nan 8.270 nan 0.000 0.424 288 S N -0.322 115.418 115.700 0.066 0.000 2.387 288 S HA -0.136 4.334 4.470 0.000 0.000 0.226 288 S C 1.525 176.194 174.600 0.115 0.000 1.026 288 S CA 0.681 58.923 58.200 0.071 0.000 0.972 288 S CB -0.297 62.934 63.200 0.052 0.000 0.814 288 S HN 0.443 nan 8.310 nan 0.000 0.477 289 Y N 2.297 122.620 120.300 0.040 0.000 2.207 289 Y HA -0.138 4.413 4.550 0.000 0.000 0.287 289 Y C 2.359 178.325 175.900 0.110 0.000 1.156 289 Y CA 1.517 59.677 58.100 0.100 0.000 1.182 289 Y CB -0.094 38.433 38.460 0.113 0.000 0.979 289 Y HN 0.064 nan 8.280 nan 0.000 0.521 290 R N -0.249 120.409 120.500 0.263 0.000 2.096 290 R HA -0.164 4.177 4.340 0.000 0.000 0.235 290 R C 2.037 178.392 176.300 0.092 0.000 1.127 290 R CA 1.785 57.981 56.100 0.161 0.000 0.968 290 R CB -0.333 30.030 30.300 0.104 0.000 0.861 290 R HN 0.388 nan 8.270 nan 0.000 0.440 291 L N 0.210 121.471 121.223 0.064 0.000 2.240 291 L HA -0.036 4.304 4.340 0.000 0.000 0.211 291 L C 2.132 179.014 176.870 0.020 0.000 1.106 291 L CA 0.754 55.619 54.840 0.041 0.000 0.793 291 L CB -0.083 41.995 42.059 0.032 0.000 0.927 291 L HN 0.259 nan 8.230 nan 0.000 0.446 292 I N -5.163 115.397 120.570 -0.016 0.000 3.035 292 I HA -0.128 4.042 4.170 0.000 0.000 0.271 292 I C 2.494 178.573 176.117 -0.063 0.000 1.190 292 I CA 0.541 61.809 61.300 -0.052 0.000 1.472 292 I CB -0.605 37.341 38.000 -0.089 0.000 1.116 292 I HN 0.019 nan 8.210 nan 0.000 0.443 293 Y N 3.279 123.422 120.300 -0.262 0.000 2.139 293 Y HA -0.165 4.386 4.550 0.000 0.000 0.282 293 Y C -0.421 175.435 175.900 -0.074 0.000 1.179 293 Y CA 2.446 60.405 58.100 -0.236 0.000 1.161 293 Y CB -1.426 36.913 38.460 -0.202 0.000 0.970 293 Y HN 0.201 nan 8.280 nan 0.000 0.511 294 P HA -0.151 nan 4.420 nan 0.000 0.221 294 P C 0.631 177.910 177.300 -0.036 0.000 1.145 294 P CA 1.790 64.908 63.100 0.031 0.000 0.795 294 P CB 0.053 31.788 31.700 0.058 0.000 0.775 295 R N -1.922 118.550 120.500 -0.046 0.000 2.629 295 R HA 0.382 4.722 4.340 0.000 0.000 0.386 295 R C 1.612 177.898 176.300 -0.023 0.000 1.071 295 R CA -0.002 56.080 56.100 -0.031 0.000 1.104 295 R CB -0.326 29.969 30.300 -0.009 0.000 1.370 295 R HN -0.039 nan 8.270 nan 0.000 0.574 296 A N 2.329 125.104 122.820 -0.075 0.000 1.915 296 A HA -0.164 4.156 4.320 0.000 0.000 0.220 296 A C -0.540 177.168 177.584 0.207 0.000 1.198 296 A CA 1.593 53.653 52.037 0.038 0.000 0.647 296 A CB -1.200 17.744 19.000 -0.095 0.000 0.825 296 A HN 0.214 nan 8.150 nan 0.000 0.456 297 P HA -0.173 nan 4.420 nan 0.000 0.215 297 P C 0.237 177.634 177.300 0.161 0.000 1.157 297 P CA 1.799 64.960 63.100 0.101 0.000 0.874 297 P CB -0.358 31.341 31.700 -0.002 0.000 0.790 298 D N -0.895 119.567 120.400 0.104 0.000 2.312 298 D HA -0.021 4.620 4.640 0.000 0.000 0.211 298 D C 2.049 178.425 176.300 0.127 0.000 0.964 298 D CA 0.579 54.639 54.000 0.099 0.000 0.877 298 D CB -0.559 40.274 40.800 0.056 0.000 0.924 298 D HN 0.201 nan 8.370 nan 0.000 0.515 299 L N -0.664 120.639 121.223 0.135 0.000 2.162 299 L HA 0.059 4.399 4.340 0.000 0.000 0.205 299 L C 0.550 177.467 176.870 0.079 0.000 1.086 299 L CA 0.161 55.043 54.840 0.071 0.000 0.778 299 L CB -0.156 41.868 42.059 -0.059 0.000 0.928 299 L HN -0.044 nan 8.230 nan 0.000 0.446 300 F N 0.536 120.491 119.950 0.009 0.000 2.490 300 F HA 0.157 4.684 4.527 0.000 0.000 0.336 300 F C -1.758 173.898 175.800 -0.240 0.000 1.178 300 F CA -2.004 55.903 58.000 -0.156 0.000 1.301 300 F CB -0.472 38.416 39.000 -0.186 0.000 1.175 300 F HN -0.247 nan 8.300 nan 0.000 0.593 301 P HA 0.090 nan 4.420 nan 0.000 0.276 301 P C 0.686 177.936 177.300 -0.084 0.000 1.230 301 P CA -0.040 62.770 63.100 -0.484 0.000 0.776 301 P CB 0.745 32.154 31.700 -0.484 0.000 0.888 302 T N -0.877 113.643 114.554 -0.057 0.000 2.680 302 T HA -0.262 4.088 4.350 0.000 0.000 0.268 302 T C 0.725 175.459 174.700 0.058 0.000 1.033 302 T CA 1.760 63.879 62.100 0.032 0.000 1.152 302 T CB -0.981 67.901 68.868 0.024 0.000 0.859 302 T HN 0.514 nan 8.240 nan 0.000 0.452 303 D N 0.580 121.005 120.400 0.042 0.000 2.781 303 D HA 0.261 4.901 4.640 0.000 0.000 0.254 303 D C -0.910 175.433 176.300 0.072 0.000 1.213 303 D CA -1.060 52.966 54.000 0.042 0.000 0.994 303 D CB -0.978 39.833 40.800 0.017 0.000 1.019 303 D HN 0.495 nan 8.370 nan 0.000 0.514 304 F N 0.894 120.772 119.950 -0.120 0.000 2.458 304 F HA 0.347 4.874 4.527 0.000 0.000 0.336 304 F C 0.370 176.008 175.800 -0.270 0.000 1.114 304 F CA -1.414 56.447 58.000 -0.232 0.000 0.987 304 F CB 1.752 40.533 39.000 -0.365 0.000 1.130 304 F HN -0.128 nan 8.300 nan 0.000 0.458 305 K N 6.502 126.272 120.400 -1.050 0.000 2.150 305 K HA 0.203 4.523 4.320 0.000 0.000 0.261 305 K C -1.208 174.881 176.600 -0.852 0.000 1.127 305 K CA -0.175 55.678 56.287 -0.723 0.000 0.989 305 K CB -0.379 31.824 32.500 -0.495 0.000 1.475 305 K HN 0.475 nan 8.250 nan 0.000 0.391 306 F N 3.620 123.329 119.950 -0.401 0.000 2.552 306 F HA -0.022 4.505 4.527 0.000 0.000 0.342 306 F C 1.293 177.004 175.800 -0.147 0.000 1.257 306 F CA 0.165 58.041 58.000 -0.207 0.000 1.058 306 F CB 0.064 38.983 39.000 -0.134 0.000 1.288 306 F HN 0.708 nan 8.300 nan 0.000 0.627 307 D N 1.401 121.823 120.400 0.036 0.000 2.104 307 D HA -0.146 4.494 4.640 0.000 0.000 0.194 307 D C 0.437 176.790 176.300 0.088 0.000 0.994 307 D CA 1.393 55.415 54.000 0.036 0.000 0.830 307 D CB 0.309 41.129 40.800 0.034 0.000 0.959 307 D HN 0.356 nan 8.370 nan 0.000 0.452 308 T N 1.797 116.448 114.554 0.160 0.000 2.797 308 T HA 0.360 4.710 4.350 0.000 0.000 0.279 308 T C -2.574 172.170 174.700 0.073 0.000 0.991 308 T CA -1.413 60.749 62.100 0.104 0.000 0.979 308 T CB 2.054 70.981 68.868 0.098 0.000 0.943 308 T HN 0.028 nan 8.240 nan 0.000 0.444 309 P HA 0.053 nan 4.420 nan 0.000 0.267 309 P C 1.183 178.135 177.300 -0.580 0.000 1.200 309 P CA -0.137 62.735 63.100 -0.381 0.000 0.772 309 P CB 0.783 32.344 31.700 -0.232 0.000 0.855 310 V N 2.407 121.626 119.914 -1.158 0.000 2.313 310 V HA -0.311 3.809 4.120 0.000 0.000 0.253 310 V C 1.794 177.666 176.094 -0.370 0.000 1.070 310 V CA 2.615 64.409 62.300 -0.844 0.000 1.057 310 V CB -1.184 30.196 31.823 -0.738 0.000 0.653 310 V HN 0.559 nan 8.190 nan 0.000 0.450 311 D N -0.143 120.079 120.400 -0.296 0.000 2.075 311 D HA -0.144 4.496 4.640 0.000 0.000 0.196 311 D C 2.020 178.299 176.300 -0.035 0.000 0.985 311 D CA 1.147 55.061 54.000 -0.144 0.000 0.834 311 D CB -0.362 40.367 40.800 -0.119 0.000 0.987 311 D HN 0.383 nan 8.370 nan 0.000 0.452 312 K N 0.021 120.397 120.400 -0.040 0.000 2.640 312 K HA -0.033 4.287 4.320 0.000 0.000 0.193 312 K C -0.142 176.508 176.600 0.083 0.000 1.036 312 K CA -0.155 56.146 56.287 0.023 0.000 0.962 312 K CB -0.161 32.340 32.500 0.001 0.000 0.791 312 K HN 0.060 nan 8.250 nan 0.000 0.491 313 L N 1.592 122.888 121.223 0.121 0.000 2.461 313 L HA 0.084 4.424 4.340 0.000 0.000 0.272 313 L C -2.076 175.020 176.870 0.377 0.000 1.197 313 L CA -2.128 52.860 54.840 0.247 0.000 0.836 313 L CB -0.079 42.155 42.059 0.291 0.000 1.105 313 L HN -0.108 nan 8.230 nan 0.000 0.477 314 P HA -0.099 nan 4.420 nan 0.000 0.257 314 P C -1.031 176.332 177.300 0.106 0.000 1.153 314 P CA 0.561 63.756 63.100 0.158 0.000 0.762 314 P CB 0.008 31.738 31.700 0.050 0.000 0.743 315 Q N 3.055 122.846 119.800 -0.015 0.000 2.819 315 Q HA 0.206 4.546 4.340 0.000 0.000 0.392 315 Q C -0.012 175.867 176.000 -0.202 0.000 1.088 315 Q CA -0.893 54.780 55.803 -0.217 0.000 1.062 315 Q CB 0.081 28.817 28.738 -0.003 0.000 1.369 315 Q HN 0.278 nan 8.270 nan 0.000 0.434 316 L N 0.000 121.100 121.223 -0.206 0.000 2.949 316 L HA 0.000 4.340 4.340 0.000 0.000 0.249 316 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 316 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502