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 1q3a_1_B DATA FIRST_RESID 104 DATA SEQUENCE GMPKWRKTHL TYRIVNYTPD LPRDAVDSAI EKALKVWEEV TPLTFSRLYE DATA SEQUENCE GEADIMISFA VKEHGDNYSF DGPGHSLAHA YPPGPGLYGD IHFDDDEKWT DATA SEQUENCE EDASGTNLFL VAAHELGHSL GLFHSANTEA LMYPLYNSFT ELAQFRLSQD DATA SEQUENCE DVNGIQSLYG 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 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 104 G C 0.000 174.642 174.900 -0.430 0.000 0.946 104 G CA 0.000 44.853 45.100 -0.412 0.000 0.502 105 M N 1.165 120.465 119.600 -0.499 0.000 2.216 105 M HA 0.311 4.793 4.480 0.002 0.000 0.356 105 M C -1.399 174.671 176.300 -0.383 0.000 1.205 105 M CA -1.837 53.228 55.300 -0.391 0.000 1.122 105 M CB 1.498 33.863 32.600 -0.392 0.000 1.571 105 M HN -0.143 nan 8.290 nan 0.000 0.464 106 P HA -0.072 nan 4.420 nan 0.000 0.218 106 P C -0.009 177.167 177.300 -0.207 0.000 1.148 106 P CA 1.483 64.484 63.100 -0.165 0.000 0.822 106 P CB 0.345 31.982 31.700 -0.105 0.000 0.784 107 K N -1.773 118.465 120.400 -0.271 0.000 2.444 107 K HA 0.308 4.629 4.320 0.002 0.000 0.252 107 K C -0.997 175.418 176.600 -0.308 0.000 0.993 107 K CA -0.792 55.330 56.287 -0.275 0.000 0.847 107 K CB 1.277 33.587 32.500 -0.316 0.000 1.340 107 K HN -0.184 nan 8.250 nan 0.000 0.446 108 W N 2.323 123.641 121.300 0.030 0.000 2.218 108 W HA 0.192 4.853 4.660 0.002 0.000 0.326 108 W C 1.530 178.066 176.519 0.029 0.000 1.276 108 W CA -0.191 57.195 57.345 0.069 0.000 1.210 108 W CB 0.451 30.008 29.460 0.162 0.000 1.143 108 W HN 0.470 nan 8.180 nan 0.000 0.563 109 R N 2.873 123.524 120.500 0.252 0.000 2.297 109 R HA 0.004 4.345 4.340 0.002 0.000 0.197 109 R C 0.241 176.642 176.300 0.169 0.000 0.943 109 R CA 0.676 56.864 56.100 0.147 0.000 1.038 109 R CB -0.498 29.852 30.300 0.084 0.000 0.957 109 R HN 0.476 nan 8.270 nan 0.000 0.484 110 K N 0.053 120.592 120.400 0.233 0.000 2.177 110 K HA 0.218 4.539 4.320 0.002 0.000 0.238 110 K C 0.100 176.814 176.600 0.189 0.000 1.015 110 K CA -0.033 56.349 56.287 0.158 0.000 0.922 110 K CB 0.891 33.448 32.500 0.095 0.000 1.127 110 K HN -0.024 nan 8.250 nan 0.000 0.469 111 T N -3.571 111.053 114.554 0.116 0.000 3.170 111 T HA 0.059 4.411 4.350 0.002 0.000 0.288 111 T C -0.147 174.522 174.700 -0.051 0.000 0.992 111 T CA -0.354 61.782 62.100 0.059 0.000 0.909 111 T CB -0.439 68.500 68.868 0.118 0.000 1.133 111 T HN 0.669 nan 8.240 nan 0.000 0.530 112 H N 1.083 120.077 119.070 -0.126 0.000 2.581 112 H HA 0.612 5.170 4.556 0.002 0.000 0.308 112 H C -1.114 174.102 175.328 -0.186 0.000 1.040 112 H CA -0.610 55.331 56.048 -0.178 0.000 1.231 112 H CB 0.658 30.356 29.762 -0.107 0.000 1.396 112 H HN 0.243 nan 8.280 nan 0.000 0.467 113 L N 3.346 124.140 121.223 -0.715 0.000 2.330 113 L HA 0.326 4.667 4.340 0.002 0.000 0.271 113 L C 0.597 177.160 176.870 -0.510 0.000 1.013 113 L CA -0.620 53.879 54.840 -0.569 0.000 0.816 113 L CB 2.245 44.016 42.059 -0.480 0.000 1.287 113 L HN 0.474 nan 8.230 nan 0.000 0.435 114 T N 0.159 114.526 114.554 -0.312 0.000 2.940 114 T HA 0.673 5.024 4.350 0.002 0.000 0.288 114 T C -1.544 173.138 174.700 -0.030 0.000 1.033 114 T CA -0.271 61.721 62.100 -0.181 0.000 1.033 114 T CB 1.043 69.790 68.868 -0.202 0.000 1.079 114 T HN 0.453 nan 8.240 nan 0.000 0.496 115 Y N 0.641 120.882 120.300 -0.099 0.000 2.544 115 Y HA 0.773 5.324 4.550 0.002 0.000 0.342 115 Y C -0.959 174.878 175.900 -0.104 0.000 1.062 115 Y CA -1.325 56.711 58.100 -0.106 0.000 1.023 115 Y CB 1.369 39.742 38.460 -0.144 0.000 1.308 115 Y HN 0.538 nan 8.280 nan 0.000 0.457 116 R N 4.159 124.670 120.500 0.018 0.000 2.532 116 R HA 0.568 4.909 4.340 0.002 0.000 0.297 116 R C -1.796 174.538 176.300 0.057 0.000 0.984 116 R CA -0.872 55.197 56.100 -0.052 0.000 0.884 116 R CB 1.510 31.787 30.300 -0.037 0.000 1.182 116 R HN 0.988 nan 8.270 nan 0.000 0.442 117 I N 5.230 125.822 120.570 0.038 0.000 2.281 117 I HA 0.033 4.204 4.170 0.002 0.000 0.293 117 I C 1.462 177.541 176.117 -0.063 0.000 1.085 117 I CA -0.179 61.108 61.300 -0.023 0.000 1.257 117 I CB 1.606 39.547 38.000 -0.098 0.000 1.430 117 I HN 0.503 nan 8.210 nan 0.000 0.489 118 V N 6.081 125.987 119.914 -0.013 0.000 2.343 118 V HA -0.196 3.925 4.120 0.002 0.000 0.247 118 V C 0.644 176.756 176.094 0.030 0.000 1.051 118 V CA 1.671 63.988 62.300 0.028 0.000 1.036 118 V CB -0.876 30.980 31.823 0.054 0.000 0.654 118 V HN 0.978 nan 8.190 nan 0.000 0.451 119 N N -2.482 116.216 118.700 -0.003 0.000 2.972 119 N HA 0.356 5.098 4.740 0.002 0.000 0.262 119 N C -1.533 173.894 175.510 -0.139 0.000 1.478 119 N CA -0.894 52.176 53.050 0.033 0.000 0.841 119 N CB 0.989 39.556 38.487 0.133 0.000 1.512 119 N HN 0.034 nan 8.380 nan 0.000 0.548 120 Y N -0.967 119.380 120.300 0.078 0.000 2.350 120 Y HA 0.470 5.021 4.550 0.002 0.000 0.338 120 Y C 0.756 176.517 175.900 -0.231 0.000 0.961 120 Y CA -0.919 57.109 58.100 -0.119 0.000 1.100 120 Y CB 2.039 40.436 38.460 -0.105 0.000 1.179 120 Y HN 0.589 nan 8.280 nan 0.000 0.454 121 T N 5.409 119.650 114.554 -0.522 0.000 2.923 121 T HA -0.002 4.350 4.350 0.002 0.000 0.304 121 T C -1.345 173.233 174.700 -0.203 0.000 1.044 121 T CA -0.769 61.059 62.100 -0.453 0.000 1.141 121 T CB 0.474 68.810 68.868 -0.885 0.000 1.023 121 T HN 0.549 nan 8.240 nan 0.000 0.533 122 P HA 0.133 nan 4.420 nan 0.000 0.235 122 P C 0.639 177.909 177.300 -0.050 0.000 1.177 122 P CA 0.291 63.357 63.100 -0.057 0.000 0.785 122 P CB 0.226 31.911 31.700 -0.025 0.000 0.885 123 D N 0.088 120.464 120.400 -0.041 0.000 2.393 123 D HA -0.021 4.621 4.640 0.002 0.000 0.220 123 D C 0.816 177.110 176.300 -0.009 0.000 0.974 123 D CA 0.975 54.974 54.000 -0.001 0.000 0.931 123 D CB 0.061 40.905 40.800 0.073 0.000 0.889 123 D HN 0.277 nan 8.370 nan 0.000 0.512 124 L N -1.251 119.946 121.223 -0.043 0.000 2.794 124 L HA 0.247 4.588 4.340 0.002 0.000 0.261 124 L C -2.551 174.283 176.870 -0.061 0.000 0.989 124 L CA -1.881 52.937 54.840 -0.037 0.000 0.900 124 L CB 2.430 44.474 42.059 -0.025 0.000 1.473 124 L HN -0.356 nan 8.230 nan 0.000 0.414 125 P HA 0.070 nan 4.420 nan 0.000 0.268 125 P C 0.032 177.267 177.300 -0.107 0.000 1.208 125 P CA -0.250 62.800 63.100 -0.083 0.000 0.777 125 P CB 0.430 32.095 31.700 -0.058 0.000 0.875 126 R N 2.102 122.462 120.500 -0.233 0.000 2.075 126 R HA -0.169 4.173 4.340 0.002 0.000 0.232 126 R C 1.136 177.376 176.300 -0.100 0.000 1.126 126 R CA 2.100 57.978 56.100 -0.371 0.000 0.963 126 R CB -1.324 28.313 30.300 -1.105 0.000 0.858 126 R HN 0.455 nan 8.270 nan 0.000 0.435 127 D N 2.124 122.472 120.400 -0.087 0.000 2.106 127 D HA -0.203 4.438 4.640 0.002 0.000 0.191 127 D C 2.046 178.355 176.300 0.014 0.000 0.997 127 D CA 1.537 55.529 54.000 -0.014 0.000 0.834 127 D CB -0.225 40.563 40.800 -0.020 0.000 0.956 127 D HN 0.322 nan 8.370 nan 0.000 0.448 128 A N 0.448 123.267 122.820 -0.003 0.000 1.940 128 A HA -0.108 4.213 4.320 0.002 0.000 0.219 128 A C 2.489 180.092 177.584 0.030 0.000 1.176 128 A CA 1.748 53.789 52.037 0.008 0.000 0.631 128 A CB -0.945 18.053 19.000 -0.003 0.000 0.814 128 A HN 0.246 nan 8.150 nan 0.000 0.446 129 V N 0.653 120.602 119.914 0.057 0.000 2.427 129 V HA -0.222 3.900 4.120 0.002 0.000 0.248 129 V C 2.031 178.204 176.094 0.131 0.000 1.051 129 V CA 2.198 64.559 62.300 0.101 0.000 1.048 129 V CB -0.852 31.086 31.823 0.192 0.000 0.666 129 V HN 0.513 nan 8.190 nan 0.000 0.456 130 D N 0.355 120.856 120.400 0.168 0.000 2.123 130 D HA -0.090 4.551 4.640 0.002 0.000 0.200 130 D C 2.407 178.753 176.300 0.076 0.000 0.976 130 D CA 1.527 55.615 54.000 0.146 0.000 0.831 130 D CB -0.426 40.480 40.800 0.178 0.000 0.974 130 D HN 0.453 nan 8.370 nan 0.000 0.469 131 S N 1.479 117.210 115.700 0.051 0.000 2.359 131 S HA -0.230 4.241 4.470 0.002 0.000 0.222 131 S C 2.276 176.876 174.600 0.000 0.000 1.038 131 S CA 1.409 59.618 58.200 0.014 0.000 1.051 131 S CB -0.820 62.379 63.200 -0.001 0.000 0.944 131 S HN 0.382 nan 8.310 nan 0.000 0.433 132 A N 1.542 124.373 122.820 0.018 0.000 1.944 132 A HA -0.226 4.095 4.320 0.002 0.000 0.222 132 A C 2.134 179.779 177.584 0.102 0.000 1.237 132 A CA 2.206 54.281 52.037 0.063 0.000 0.668 132 A CB -0.944 18.086 19.000 0.051 0.000 0.830 132 A HN 0.568 nan 8.150 nan 0.000 0.471 133 I N -2.139 118.452 120.570 0.035 0.000 3.228 133 I HA -0.038 4.133 4.170 0.002 0.000 0.279 133 I C 2.243 178.307 176.117 -0.089 0.000 1.221 133 I CA 0.647 61.935 61.300 -0.019 0.000 1.458 133 I CB -0.198 37.773 38.000 -0.049 0.000 1.105 133 I HN 0.356 nan 8.210 nan 0.000 0.445 134 E N 1.090 121.261 120.200 -0.048 0.000 2.150 134 E HA -0.161 4.190 4.350 0.002 0.000 0.193 134 E C 2.121 178.702 176.600 -0.030 0.000 0.985 134 E CA 0.847 57.213 56.400 -0.057 0.000 0.814 134 E CB 0.243 29.949 29.700 0.009 0.000 0.752 134 E HN 0.199 nan 8.360 nan 0.000 0.466 135 K N 0.230 120.625 120.400 -0.008 0.000 2.025 135 K HA -0.097 4.224 4.320 0.002 0.000 0.207 135 K C 2.146 178.854 176.600 0.180 0.000 1.049 135 K CA 0.878 57.148 56.287 -0.029 0.000 0.933 135 K CB -0.267 32.065 32.500 -0.279 0.000 0.714 135 K HN 0.083 nan 8.250 nan 0.000 0.438 136 A N 2.068 125.093 122.820 0.342 0.000 1.873 136 A HA -0.265 4.057 4.320 0.002 0.000 0.219 136 A C 2.296 179.939 177.584 0.100 0.000 1.269 136 A CA 2.121 54.277 52.037 0.199 0.000 0.671 136 A CB -1.171 17.859 19.000 0.050 0.000 0.842 136 A HN 0.260 nan 8.150 nan 0.000 0.460 137 L N -1.454 119.746 121.223 -0.039 0.000 1.956 137 L HA -0.282 4.059 4.340 0.002 0.000 0.216 137 L C 2.607 179.533 176.870 0.092 0.000 1.073 137 L CA 2.183 56.949 54.840 -0.123 0.000 0.762 137 L CB -0.627 41.154 42.059 -0.462 0.000 0.889 137 L HN 0.318 nan 8.230 nan 0.000 0.433 138 K N -0.095 120.345 120.400 0.067 0.000 2.071 138 K HA -0.233 4.088 4.320 0.002 0.000 0.217 138 K C 1.824 178.461 176.600 0.062 0.000 1.054 138 K CA 1.947 58.286 56.287 0.087 0.000 0.937 138 K CB -0.780 31.745 32.500 0.041 0.000 0.719 138 K HN 0.124 nan 8.250 nan 0.000 0.454 139 V N -0.682 119.225 119.914 -0.011 0.000 2.236 139 V HA -0.336 3.785 4.120 0.002 0.000 0.255 139 V C 1.994 177.968 176.094 -0.200 0.000 1.068 139 V CA 2.494 64.690 62.300 -0.173 0.000 1.044 139 V CB -0.817 30.711 31.823 -0.492 0.000 0.653 139 V HN 0.457 nan 8.190 nan 0.000 0.448 140 W N -0.390 120.986 121.300 0.127 0.000 2.443 140 W HA 0.033 4.694 4.660 0.002 0.000 0.296 140 W C 2.516 179.117 176.519 0.137 0.000 1.202 140 W CA 0.791 58.211 57.345 0.126 0.000 1.312 140 W CB -0.285 29.245 29.460 0.117 0.000 1.120 140 W HN 0.186 nan 8.180 nan 0.000 0.536 141 E N 1.122 121.564 120.200 0.402 0.000 2.055 141 E HA -0.323 4.028 4.350 0.002 0.000 0.209 141 E C 1.815 178.507 176.600 0.153 0.000 1.036 141 E CA 2.297 58.858 56.400 0.268 0.000 0.849 141 E CB -0.213 29.642 29.700 0.259 0.000 0.767 141 E HN 0.290 nan 8.360 nan 0.000 0.461 142 E N -0.661 119.614 120.200 0.125 0.000 2.108 142 E HA -0.245 4.106 4.350 0.002 0.000 0.203 142 E C 1.880 178.527 176.600 0.078 0.000 1.022 142 E CA 1.957 58.405 56.400 0.079 0.000 0.823 142 E CB -0.093 29.638 29.700 0.052 0.000 0.744 142 E HN 0.328 nan 8.360 nan 0.000 0.456 143 V N -1.565 118.413 119.914 0.107 0.000 3.633 143 V HA 0.141 4.262 4.120 0.002 0.000 0.283 143 V C 0.581 176.742 176.094 0.113 0.000 1.305 143 V CA 0.512 62.877 62.300 0.109 0.000 1.153 143 V CB -0.616 31.286 31.823 0.132 0.000 0.950 143 V HN 0.203 nan 8.190 nan 0.000 0.432 144 T N -3.122 111.483 114.554 0.086 0.000 2.787 144 T HA 0.567 4.919 4.350 0.002 0.000 0.297 144 T C -2.744 171.958 174.700 0.003 0.000 1.221 144 T CA -0.945 61.182 62.100 0.045 0.000 1.006 144 T CB 2.019 70.869 68.868 -0.029 0.000 1.328 144 T HN 0.055 nan 8.240 nan 0.000 0.509 145 P HA 0.333 nan 4.420 nan 0.000 0.256 145 P C -0.213 177.026 177.300 -0.101 0.000 1.384 145 P CA -0.328 62.757 63.100 -0.024 0.000 0.879 145 P CB -0.308 31.407 31.700 0.025 0.000 1.403 146 L N 0.210 121.298 121.223 -0.225 0.000 2.410 146 L HA 0.184 4.526 4.340 0.002 0.000 0.273 146 L C 0.986 177.607 176.870 -0.415 0.000 1.144 146 L CA 0.572 55.168 54.840 -0.407 0.000 0.863 146 L CB 0.184 41.862 42.059 -0.635 0.000 1.140 146 L HN -0.131 nan 8.230 nan 0.000 0.463 147 T N 2.431 116.768 114.554 -0.360 0.000 2.944 147 T HA 0.646 4.998 4.350 0.002 0.000 0.284 147 T C -0.803 173.672 174.700 -0.376 0.000 1.010 147 T CA -0.260 61.737 62.100 -0.172 0.000 1.025 147 T CB 0.951 69.845 68.868 0.044 0.000 1.079 147 T HN 0.083 nan 8.240 nan 0.000 0.516 148 F N 1.448 121.544 119.950 0.244 0.000 2.557 148 F HA 0.532 5.060 4.527 0.002 0.000 0.316 148 F C 0.208 176.178 175.800 0.284 0.000 1.141 148 F CA -0.922 57.183 58.000 0.176 0.000 0.922 148 F CB 1.932 41.024 39.000 0.154 0.000 1.194 148 F HN 0.528 nan 8.300 nan 0.000 0.443 149 S N 3.446 119.337 115.700 0.318 0.000 2.526 149 S HA 0.719 5.191 4.470 0.002 0.000 0.293 149 S C -0.901 173.545 174.600 -0.257 0.000 1.092 149 S CA -0.959 57.325 58.200 0.140 0.000 0.980 149 S CB 2.177 65.529 63.200 0.254 0.000 1.048 149 S HN 0.769 nan 8.310 nan 0.000 0.483 150 R N 2.381 122.626 120.500 -0.425 0.000 2.265 150 R HA 0.589 4.930 4.340 0.002 0.000 0.319 150 R C -1.346 174.624 176.300 -0.549 0.000 1.006 150 R CA -0.608 54.974 56.100 -0.863 0.000 0.880 150 R CB 0.349 30.192 30.300 -0.761 0.000 1.077 150 R HN 0.613 nan 8.270 nan 0.000 0.454 151 L N 4.323 125.240 121.223 -0.510 0.000 2.352 151 L HA 0.312 4.653 4.340 0.002 0.000 0.269 151 L C -0.245 176.429 176.870 -0.327 0.000 1.034 151 L CA -0.152 54.519 54.840 -0.282 0.000 0.806 151 L CB 1.191 43.160 42.059 -0.150 0.000 1.244 151 L HN 0.701 nan 8.230 nan 0.000 0.447 152 Y N -0.225 120.046 120.300 -0.049 0.000 2.660 152 Y HA 0.312 4.864 4.550 0.002 0.000 0.254 152 Y C -0.139 175.764 175.900 0.005 0.000 1.176 152 Y CA -0.375 57.719 58.100 -0.010 0.000 1.195 152 Y CB 0.499 38.964 38.460 0.007 0.000 1.190 152 Y HN 0.613 nan 8.280 nan 0.000 0.535 153 E N -2.149 118.122 120.200 0.119 0.000 2.389 153 E HA 0.509 4.860 4.350 0.002 0.000 0.281 153 E C -0.077 176.551 176.600 0.046 0.000 1.111 153 E CA -0.714 55.735 56.400 0.083 0.000 0.869 153 E CB 0.753 30.504 29.700 0.084 0.000 1.259 153 E HN 0.135 nan 8.360 nan 0.000 0.434 154 G N 0.780 109.603 108.800 0.038 0.000 2.741 154 G HA2 -0.152 3.809 3.960 0.002 0.000 0.222 154 G HA3 -0.152 3.809 3.960 0.002 0.000 0.222 154 G C -0.949 173.963 174.900 0.021 0.000 1.364 154 G CA -0.238 44.878 45.100 0.027 0.000 0.866 154 G HN 0.554 nan 8.290 nan 0.000 0.555 155 E N 0.618 120.829 120.200 0.018 0.000 2.167 155 E HA 0.595 4.946 4.350 0.002 0.000 0.284 155 E C 0.731 177.334 176.600 0.006 0.000 1.016 155 E CA 0.398 56.810 56.400 0.021 0.000 0.817 155 E CB 1.314 31.031 29.700 0.029 0.000 1.080 155 E HN 1.016 nan 8.360 nan 0.000 0.397 156 A N 3.126 125.944 122.820 -0.002 0.000 2.256 156 A HA 0.283 4.604 4.320 0.002 0.000 0.318 156 A C 0.759 178.335 177.584 -0.013 0.000 1.103 156 A CA -0.532 51.486 52.037 -0.032 0.000 0.860 156 A CB 0.593 19.559 19.000 -0.056 0.000 1.182 156 A HN 0.478 nan 8.150 nan 0.000 0.501 157 D N -0.001 120.353 120.400 -0.076 0.000 2.117 157 D HA -0.074 4.567 4.640 0.002 0.000 0.197 157 D C 0.226 176.536 176.300 0.017 0.000 0.987 157 D CA 1.710 55.651 54.000 -0.099 0.000 0.829 157 D CB -0.094 40.406 40.800 -0.501 0.000 0.961 157 D HN 0.487 nan 8.370 nan 0.000 0.460 158 I N 2.008 122.570 120.570 -0.013 0.000 2.337 158 I HA 0.087 4.258 4.170 0.002 0.000 0.285 158 I C -0.040 176.114 176.117 0.062 0.000 1.041 158 I CA -0.290 61.045 61.300 0.058 0.000 1.199 158 I CB 0.905 38.916 38.000 0.019 0.000 1.370 158 I HN -0.289 nan 8.210 nan 0.000 0.470 159 M N 7.249 126.889 119.600 0.067 0.000 2.105 159 M HA 0.428 4.910 4.480 0.002 0.000 0.350 159 M C -0.350 175.977 176.300 0.045 0.000 1.308 159 M CA -0.042 55.295 55.300 0.062 0.000 1.108 159 M CB 0.668 33.315 32.600 0.078 0.000 1.622 159 M HN 0.395 nan 8.290 nan 0.000 0.468 160 I N 3.240 123.828 120.570 0.031 0.000 2.339 160 I HA 0.438 4.609 4.170 0.002 0.000 0.290 160 I C 0.198 176.305 176.117 -0.017 0.000 0.994 160 I CA -0.292 60.995 61.300 -0.022 0.000 1.191 160 I CB 1.437 39.442 38.000 0.009 0.000 1.343 160 I HN 0.742 nan 8.210 nan 0.000 0.458 161 S N 4.912 120.566 115.700 -0.077 0.000 2.625 161 S HA 0.703 5.174 4.470 0.002 0.000 0.271 161 S C -1.170 173.290 174.600 -0.233 0.000 1.161 161 S CA -0.833 57.339 58.200 -0.046 0.000 0.820 161 S CB 1.817 65.052 63.200 0.059 0.000 1.137 161 S HN 0.282 nan 8.310 nan 0.000 0.470 162 F N 0.736 120.715 119.950 0.048 0.000 2.467 162 F HA 0.856 5.384 4.527 0.002 0.000 0.336 162 F C 0.503 176.311 175.800 0.013 0.000 1.123 162 F CA -0.126 57.896 58.000 0.036 0.000 0.964 162 F CB 2.019 41.015 39.000 -0.007 0.000 1.136 162 F HN 1.082 nan 8.300 nan 0.000 0.447 163 A N 2.217 125.099 122.820 0.104 0.000 2.594 163 A HA 0.922 5.243 4.320 0.002 0.000 0.291 163 A C -1.824 175.831 177.584 0.118 0.000 1.105 163 A CA -0.775 51.306 52.037 0.073 0.000 0.694 163 A CB 1.663 20.614 19.000 -0.082 0.000 1.291 163 A HN 0.455 nan 8.150 nan 0.000 0.410 164 V N 2.354 122.385 119.914 0.194 0.000 2.735 164 V HA 0.513 4.634 4.120 0.002 0.000 0.310 164 V C 0.264 176.548 176.094 0.317 0.000 1.061 164 V CA -0.779 61.647 62.300 0.210 0.000 0.913 164 V CB 1.663 33.572 31.823 0.144 0.000 1.005 164 V HN 1.085 nan 8.190 nan 0.000 0.428 165 K N 1.437 122.044 120.400 0.345 0.000 1.931 165 K HA -0.254 4.068 4.320 0.002 0.000 0.126 165 K C 0.405 177.225 176.600 0.367 0.000 1.372 165 K CA 1.398 57.870 56.287 0.308 0.000 0.483 165 K CB -0.780 31.831 32.500 0.185 0.000 0.562 165 K HN 0.844 nan 8.250 nan 0.000 0.923 166 E N 2.769 123.090 120.200 0.202 0.000 2.344 166 E HA 0.066 4.417 4.350 0.002 0.000 0.270 166 E C 0.499 177.188 176.600 0.148 0.000 1.021 166 E CA 0.446 56.903 56.400 0.094 0.000 0.887 166 E CB 0.222 29.926 29.700 0.007 0.000 0.997 166 E HN 0.570 nan 8.360 nan 0.000 0.429 167 H N 2.453 121.540 119.070 0.029 0.000 3.109 167 H HA 0.282 4.839 4.556 0.002 0.000 0.248 167 H C 0.780 176.086 175.328 -0.036 0.000 1.177 167 H CA 0.151 56.203 56.048 0.007 0.000 0.977 167 H CB 0.096 29.870 29.762 0.021 0.000 2.165 167 H HN 0.655 nan 8.280 nan 0.000 0.693 168 G N 1.793 110.489 108.800 -0.173 0.000 2.175 168 G HA2 -0.302 3.660 3.960 0.002 0.000 0.244 168 G HA3 -0.302 3.660 3.960 0.002 0.000 0.244 168 G C -0.089 174.734 174.900 -0.127 0.000 0.982 168 G CA 0.488 45.523 45.100 -0.109 0.000 0.641 168 G HN 0.737 nan 8.290 nan 0.000 0.527 169 D N -0.736 119.550 120.400 -0.189 0.000 2.589 169 D HA 0.430 5.071 4.640 0.002 0.000 0.268 169 D C 0.748 176.864 176.300 -0.306 0.000 1.182 169 D CA -0.937 52.995 54.000 -0.114 0.000 1.087 169 D CB 0.064 40.971 40.800 0.179 0.000 1.186 169 D HN -0.104 nan 8.370 nan 0.000 0.620 170 N N -1.378 117.008 118.700 -0.523 0.000 2.320 170 N HA 0.086 4.828 4.740 0.002 0.000 0.237 170 N C -0.987 173.820 175.510 -1.171 0.000 1.129 170 N CA 0.028 52.535 53.050 -0.904 0.000 0.854 170 N CB 0.109 38.184 38.487 -0.686 0.000 1.083 170 N HN 0.341 nan 8.380 nan 0.000 0.504 171 Y N -0.027 120.146 120.300 -0.211 0.000 2.563 171 Y HA 0.194 4.745 4.550 0.002 0.000 0.351 171 Y C 0.255 176.038 175.900 -0.194 0.000 1.087 171 Y CA -1.267 56.706 58.100 -0.212 0.000 1.272 171 Y CB -0.011 38.248 38.460 -0.336 0.000 1.095 171 Y HN -0.111 nan 8.280 nan 0.000 0.620 172 S N 0.624 116.280 115.700 -0.073 0.000 2.563 172 S HA 0.270 4.741 4.470 0.002 0.000 0.284 172 S C -0.058 174.651 174.600 0.181 0.000 1.331 172 S CA -0.471 57.730 58.200 0.001 0.000 1.047 172 S CB 0.757 63.982 63.200 0.041 0.000 0.859 172 S HN 0.295 nan 8.310 nan 0.000 0.514 173 F N 1.526 121.738 119.950 0.438 0.000 2.373 173 F HA 0.321 4.849 4.527 0.002 0.000 0.302 173 F C 1.147 177.066 175.800 0.198 0.000 1.247 173 F CA -0.737 57.438 58.000 0.291 0.000 1.169 173 F CB 0.464 39.578 39.000 0.191 0.000 1.309 173 F HN 0.732 nan 8.300 nan 0.000 0.537 174 D N -1.259 119.391 120.400 0.417 0.000 2.865 174 D HA 0.430 5.071 4.640 0.002 0.000 0.347 174 D C 0.195 176.641 176.300 0.243 0.000 1.498 174 D CA 0.033 54.205 54.000 0.285 0.000 0.787 174 D CB 0.032 40.993 40.800 0.268 0.000 1.190 174 D HN 0.801 nan 8.370 nan 0.000 0.445 175 G N 0.748 109.655 108.800 0.177 0.000 2.782 175 G HA2 -0.173 3.788 3.960 0.002 0.000 0.228 175 G HA3 -0.173 3.788 3.960 0.002 0.000 0.228 175 G C -2.580 172.335 174.900 0.025 0.000 1.372 175 G CA -1.017 44.138 45.100 0.092 0.000 0.862 175 G HN 0.230 nan 8.290 nan 0.000 0.547 176 P HA 0.367 nan 4.420 nan 0.000 0.263 176 P C 1.106 178.317 177.300 -0.148 0.000 1.175 176 P CA 2.281 65.319 63.100 -0.103 0.000 0.761 176 P CB 0.353 31.994 31.700 -0.098 0.000 0.794 177 G N 2.006 110.699 108.800 -0.178 0.000 2.598 177 G HA2 -0.253 3.709 3.960 0.002 0.000 0.244 177 G HA3 -0.253 3.709 3.960 0.002 0.000 0.244 177 G C -0.042 174.804 174.900 -0.089 0.000 1.302 177 G CA 0.410 45.390 45.100 -0.200 0.000 0.903 177 G HN 0.811 nan 8.290 nan 0.000 0.575 178 H N -1.477 117.590 119.070 -0.004 0.000 1.452 178 H HA -0.153 4.404 4.556 0.002 0.000 0.090 178 H C 1.421 176.778 175.328 0.050 0.000 2.623 178 H CA 1.261 57.331 56.048 0.037 0.000 1.901 178 H CB -1.233 28.570 29.762 0.069 0.000 2.257 178 H HN 1.460 nan 8.280 nan 0.000 0.961 179 S N 0.415 116.288 115.700 0.288 0.000 2.546 179 S HA 0.076 4.547 4.470 0.002 0.000 0.290 179 S C 1.300 176.011 174.600 0.186 0.000 1.290 179 S CA 0.091 58.446 58.200 0.257 0.000 1.069 179 S CB 0.158 63.578 63.200 0.366 0.000 0.846 179 S HN 0.410 nan 8.310 nan 0.000 0.495 180 L N 3.815 125.105 121.223 0.112 0.000 2.357 180 L HA 0.470 4.811 4.340 0.002 0.000 0.211 180 L C 0.899 177.845 176.870 0.127 0.000 1.075 180 L CA 0.173 55.024 54.840 0.018 0.000 0.830 180 L CB -0.388 41.623 42.059 -0.081 0.000 0.996 180 L HN 0.685 nan 8.230 nan 0.000 0.467 181 A N -0.568 122.392 122.820 0.234 0.000 2.610 181 A HA 0.666 4.987 4.320 0.002 0.000 0.291 181 A C -1.440 176.303 177.584 0.265 0.000 1.086 181 A CA -0.548 51.617 52.037 0.213 0.000 0.677 181 A CB 1.098 20.192 19.000 0.157 0.000 1.278 181 A HN 0.326 nan 8.150 nan 0.000 0.414 182 H N -0.879 118.345 119.070 0.255 0.000 3.046 182 H HA 0.863 5.420 4.556 0.002 0.000 0.361 182 H C -0.811 174.369 175.328 -0.245 0.000 1.235 182 H CA -0.572 55.457 56.048 -0.031 0.000 1.146 182 H CB 1.723 31.373 29.762 -0.186 0.000 1.859 182 H HN 1.461 nan 8.280 nan 0.000 0.548 183 A N 1.783 124.494 122.820 -0.182 0.000 2.539 183 A HA 0.570 4.891 4.320 0.002 0.000 0.296 183 A C -2.051 175.264 177.584 -0.448 0.000 1.073 183 A CA -0.789 51.088 52.037 -0.267 0.000 0.700 183 A CB 1.605 20.547 19.000 -0.097 0.000 1.296 183 A HN 0.561 nan 8.150 nan 0.000 0.405 184 Y N 1.463 121.680 120.300 -0.138 0.000 2.387 184 Y HA 0.505 5.057 4.550 0.002 0.000 0.330 184 Y C -1.780 174.093 175.900 -0.046 0.000 1.133 184 Y CA -2.033 56.019 58.100 -0.080 0.000 1.152 184 Y CB 1.086 39.537 38.460 -0.015 0.000 1.215 184 Y HN 0.495 nan 8.280 nan 0.000 0.466 185 P HA 0.058 nan 4.420 nan 0.000 0.274 185 P C -2.685 174.454 177.300 -0.270 0.000 1.264 185 P CA -1.423 61.565 63.100 -0.187 0.000 0.795 185 P CB -0.148 31.364 31.700 -0.312 0.000 1.064 186 P HA 0.363 nan 4.420 nan 0.000 0.271 186 P C 0.132 176.825 177.300 -1.011 0.000 1.216 186 P CA 0.700 63.000 63.100 -1.333 0.000 0.776 186 P CB 0.127 30.652 31.700 -1.958 0.000 0.881 187 G N 2.205 110.433 108.800 -0.954 0.000 2.320 187 G HA2 0.370 4.331 3.960 0.002 0.000 0.297 187 G HA3 0.370 4.331 3.960 0.002 0.000 0.297 187 G C -3.493 171.450 174.900 0.071 0.000 1.344 187 G CA -0.816 44.077 45.100 -0.346 0.000 0.851 187 G HN 0.217 nan 8.290 nan 0.000 0.567 188 P HA 0.603 nan 4.420 nan 0.000 0.286 188 P C 0.960 178.346 177.300 0.143 0.000 1.261 188 P CA 1.208 64.422 63.100 0.190 0.000 0.821 188 P CB 1.631 33.408 31.700 0.129 0.000 1.013 189 G N 1.344 110.202 108.800 0.097 0.000 2.536 189 G HA2 -0.328 3.633 3.960 0.002 0.000 0.277 189 G HA3 -0.328 3.633 3.960 0.002 0.000 0.277 189 G C 0.876 175.748 174.900 -0.045 0.000 1.155 189 G CA 0.193 45.296 45.100 0.005 0.000 0.960 189 G HN 0.531 nan 8.290 nan 0.000 0.544 190 L N -0.110 120.980 121.223 -0.223 0.000 2.083 190 L HA 0.088 4.429 4.340 0.002 0.000 0.209 190 L C 1.571 178.240 176.870 -0.336 0.000 1.083 190 L CA 1.216 55.822 54.840 -0.390 0.000 0.752 190 L CB -0.514 41.099 42.059 -0.742 0.000 0.899 190 L HN 0.492 nan 8.230 nan 0.000 0.433 191 Y N 0.226 120.442 120.300 -0.140 0.000 2.811 191 Y HA 0.155 4.706 4.550 0.002 0.000 0.334 191 Y C 1.480 177.442 175.900 0.104 0.000 1.247 191 Y CA 0.860 58.931 58.100 -0.048 0.000 1.526 191 Y CB -0.129 38.259 38.460 -0.120 0.000 1.284 191 Y HN 0.313 nan 8.280 nan 0.000 0.586 192 G N 1.638 110.652 108.800 0.357 0.000 2.199 192 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 192 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 192 G C -0.122 174.942 174.900 0.273 0.000 0.982 192 G CA 0.030 45.404 45.100 0.455 0.000 0.632 192 G HN 0.558 nan 8.290 nan 0.000 0.529 193 D N 0.145 120.657 120.400 0.186 0.000 2.329 193 D HA 0.633 5.275 4.640 0.002 0.000 0.246 193 D C 0.793 177.033 176.300 -0.101 0.000 1.111 193 D CA 0.107 54.137 54.000 0.050 0.000 0.941 193 D CB 1.113 41.925 40.800 0.020 0.000 1.169 193 D HN 0.296 nan 8.370 nan 0.000 0.441 194 I N 0.713 121.160 120.570 -0.205 0.000 2.498 194 I HA 0.232 4.403 4.170 0.002 0.000 0.290 194 I C -0.582 175.310 176.117 -0.376 0.000 1.032 194 I CA -0.611 60.463 61.300 -0.377 0.000 1.073 194 I CB 1.526 39.269 38.000 -0.429 0.000 1.251 194 I HN 0.191 nan 8.210 nan 0.000 0.426 195 H N 5.856 124.671 119.070 -0.425 0.000 2.970 195 H HA 0.399 4.956 4.556 0.002 0.000 0.315 195 H C -1.168 173.891 175.328 -0.448 0.000 0.992 195 H CA -0.647 55.221 56.048 -0.301 0.000 1.363 195 H CB 1.507 31.273 29.762 0.007 0.000 1.532 195 H HN 0.347 nan 8.280 nan 0.000 0.514 196 F N 1.320 121.054 119.950 -0.361 0.000 2.384 196 F HA 0.059 4.587 4.527 0.002 0.000 0.338 196 F C 0.932 176.393 175.800 -0.565 0.000 1.103 196 F CA -0.601 57.094 58.000 -0.508 0.000 1.157 196 F CB 0.716 39.056 39.000 -1.100 0.000 1.167 196 F HN 0.493 nan 8.300 nan 0.000 0.529 197 D N 2.250 122.282 120.400 -0.614 0.000 2.339 197 D HA -0.016 4.625 4.640 0.002 0.000 0.256 197 D C 0.341 176.706 176.300 0.109 0.000 1.214 197 D CA 0.153 53.634 54.000 -0.865 0.000 0.877 197 D CB 0.627 40.835 40.800 -0.987 0.000 1.111 197 D HN 0.463 nan 8.370 nan 0.000 0.478 198 D N 2.382 122.874 120.400 0.153 0.000 2.340 198 D HA -0.055 4.586 4.640 0.002 0.000 0.220 198 D C 0.453 176.824 176.300 0.119 0.000 1.039 198 D CA 0.064 54.261 54.000 0.328 0.000 0.866 198 D CB 0.365 41.344 40.800 0.299 0.000 0.913 198 D HN 0.373 nan 8.370 nan 0.000 0.523 199 D N 0.334 120.744 120.400 0.016 0.000 2.363 199 D HA -0.041 4.600 4.640 0.002 0.000 0.220 199 D C 0.300 176.515 176.300 -0.142 0.000 0.994 199 D CA 0.478 54.456 54.000 -0.036 0.000 0.890 199 D CB 0.279 41.072 40.800 -0.013 0.000 0.906 199 D HN 0.251 nan 8.370 nan 0.000 0.530 200 E N 0.441 120.489 120.200 -0.252 0.000 2.349 200 E HA 0.097 4.449 4.350 0.002 0.000 0.265 200 E C 0.217 176.483 176.600 -0.556 0.000 1.064 200 E CA -0.281 55.784 56.400 -0.558 0.000 0.886 200 E CB 0.951 30.013 29.700 -1.065 0.000 1.036 200 E HN -0.050 nan 8.360 nan 0.000 0.413 201 K N 2.668 122.773 120.400 -0.491 0.000 2.184 201 K HA 0.102 4.424 4.320 0.002 0.000 0.259 201 K C -0.813 175.579 176.600 -0.348 0.000 1.119 201 K CA -0.359 55.744 56.287 -0.307 0.000 0.991 201 K CB 0.046 32.432 32.500 -0.191 0.000 1.522 201 K HN 0.338 nan 8.250 nan 0.000 0.405 202 W N 2.350 123.613 121.300 -0.063 0.000 2.193 202 W HA 0.004 4.665 4.660 0.002 0.000 0.338 202 W C 1.028 177.518 176.519 -0.048 0.000 1.310 202 W CA 0.124 57.432 57.345 -0.061 0.000 1.243 202 W CB 0.616 30.030 29.460 -0.077 0.000 1.165 202 W HN 0.500 nan 8.180 nan 0.000 0.566 203 T N -2.151 112.522 114.554 0.198 0.000 2.671 203 T HA 0.280 4.631 4.350 0.002 0.000 0.300 203 T C 0.238 175.011 174.700 0.122 0.000 1.238 203 T CA -0.839 61.329 62.100 0.113 0.000 1.020 203 T CB 1.950 70.856 68.868 0.063 0.000 1.503 203 T HN 0.505 nan 8.240 nan 0.000 0.497 204 E N 0.286 120.534 120.200 0.081 0.000 2.216 204 E HA 0.090 4.441 4.350 0.002 0.000 0.192 204 E C 0.062 176.708 176.600 0.076 0.000 0.973 204 E CA 0.884 57.326 56.400 0.069 0.000 0.851 204 E CB 0.224 29.945 29.700 0.035 0.000 0.804 204 E HN 0.754 nan 8.360 nan 0.000 0.477 205 D N -1.263 119.181 120.400 0.074 0.000 2.602 205 D HA 0.264 4.905 4.640 0.002 0.000 0.228 205 D C 0.483 176.847 176.300 0.107 0.000 1.202 205 D CA -0.331 53.717 54.000 0.080 0.000 1.084 205 D CB -0.099 40.732 40.800 0.052 0.000 1.204 205 D HN -0.109 nan 8.370 nan 0.000 0.629 206 A N -0.585 122.295 122.820 0.100 0.000 2.275 206 A HA 0.154 4.476 4.320 0.002 0.000 0.212 206 A C 1.752 179.401 177.584 0.107 0.000 1.201 206 A CA 0.733 52.848 52.037 0.130 0.000 0.843 206 A CB -0.984 18.095 19.000 0.131 0.000 0.873 206 A HN 0.458 nan 8.150 nan 0.000 0.492 207 S N -0.590 115.153 115.700 0.072 0.000 2.419 207 S HA 0.128 4.600 4.470 0.002 0.000 0.235 207 S C 1.295 175.907 174.600 0.020 0.000 1.019 207 S CA 1.200 59.427 58.200 0.045 0.000 0.982 207 S CB -0.361 62.858 63.200 0.030 0.000 0.789 207 S HN 0.672 nan 8.310 nan 0.000 0.490 208 G N 0.228 109.035 108.800 0.012 0.000 3.356 208 G HA2 0.519 4.481 3.960 0.002 0.000 0.178 208 G HA3 0.519 4.481 3.960 0.002 0.000 0.178 208 G C -1.046 173.818 174.900 -0.061 0.000 1.175 208 G CA -0.330 44.737 45.100 -0.055 0.000 0.840 208 G HN 0.253 nan 8.290 nan 0.000 0.658 209 T N 1.345 115.777 114.554 -0.204 0.000 2.733 209 T HA 0.324 4.675 4.350 0.002 0.000 0.294 209 T C -0.033 174.696 174.700 0.048 0.000 0.956 209 T CA -0.242 61.692 62.100 -0.277 0.000 0.987 209 T CB 0.856 69.251 68.868 -0.787 0.000 0.920 209 T HN 0.413 nan 8.240 nan 0.000 0.470 210 N N 2.650 121.522 118.700 0.287 0.000 2.440 210 N HA 0.046 4.787 4.740 0.002 0.000 0.265 210 N C 0.976 176.729 175.510 0.404 0.000 1.239 210 N CA -0.272 52.974 53.050 0.326 0.000 0.909 210 N CB 0.484 39.157 38.487 0.309 0.000 1.066 210 N HN 0.475 nan 8.380 nan 0.000 0.474 211 L N 5.896 127.346 121.223 0.378 0.000 2.044 211 L HA 0.069 4.410 4.340 0.002 0.000 0.205 211 L C 1.735 178.650 176.870 0.074 0.000 1.075 211 L CA 1.549 56.517 54.840 0.212 0.000 0.747 211 L CB -0.952 41.126 42.059 0.030 0.000 0.903 211 L HN 0.732 nan 8.230 nan 0.000 0.435 212 F N 0.038 119.991 119.950 0.006 0.000 2.087 212 F HA -0.298 4.231 4.527 0.002 0.000 0.299 212 F C 2.049 177.834 175.800 -0.024 0.000 1.100 212 F CA 2.333 60.303 58.000 -0.049 0.000 1.226 212 F CB -0.669 38.278 39.000 -0.090 0.000 0.983 212 F HN 0.185 nan 8.300 nan 0.000 0.479 213 L N -0.611 120.404 121.223 -0.347 0.000 2.341 213 L HA 0.043 4.384 4.340 0.002 0.000 0.214 213 L C 1.955 178.740 176.870 -0.141 0.000 1.115 213 L CA 0.834 55.372 54.840 -0.503 0.000 0.820 213 L CB -0.314 41.670 42.059 -0.126 0.000 0.944 213 L HN 0.059 nan 8.230 nan 0.000 0.452 214 V N -0.607 119.363 119.914 0.093 0.000 2.649 214 V HA -0.063 4.058 4.120 0.002 0.000 0.248 214 V C 2.605 178.835 176.094 0.227 0.000 1.054 214 V CA 1.150 63.587 62.300 0.229 0.000 1.073 214 V CB -0.596 31.513 31.823 0.478 0.000 0.699 214 V HN 0.505 nan 8.190 nan 0.000 0.463 215 A N 0.126 123.015 122.820 0.115 0.000 1.972 215 A HA -0.052 4.269 4.320 0.002 0.000 0.219 215 A C 2.310 179.920 177.584 0.043 0.000 1.169 215 A CA 2.005 54.124 52.037 0.137 0.000 0.635 215 A CB -0.450 18.570 19.000 0.033 0.000 0.810 215 A HN 0.544 nan 8.150 nan 0.000 0.446 216 A N -1.336 121.417 122.820 -0.112 0.000 1.984 216 A HA 0.058 4.380 4.320 0.002 0.000 0.214 216 A C 1.874 179.734 177.584 0.460 0.000 1.173 216 A CA 1.372 53.471 52.037 0.103 0.000 0.673 216 A CB -0.728 18.037 19.000 -0.390 0.000 0.830 216 A HN 0.811 nan 8.150 nan 0.000 0.453 217 H N -0.114 119.025 119.070 0.116 0.000 2.389 217 H HA -0.046 4.511 4.556 0.002 0.000 0.299 217 H C 1.672 176.920 175.328 -0.134 0.000 1.081 217 H CA 1.699 57.796 56.048 0.081 0.000 1.345 217 H CB 0.156 29.952 29.762 0.057 0.000 1.393 217 H HN 0.378 nan 8.280 nan 0.000 0.520 218 E N 0.609 120.878 120.200 0.115 0.000 2.216 218 E HA -0.075 4.277 4.350 0.002 0.000 0.192 218 E C 2.409 178.920 176.600 -0.147 0.000 0.988 218 E CA 0.418 56.801 56.400 -0.028 0.000 0.834 218 E CB 0.094 29.794 29.700 -0.000 0.000 0.772 218 E HN 0.574 nan 8.360 nan 0.000 0.479 219 L N 0.587 121.737 121.223 -0.122 0.000 2.131 219 L HA -0.094 4.248 4.340 0.002 0.000 0.210 219 L C 2.458 179.049 176.870 -0.465 0.000 1.092 219 L CA 1.064 55.776 54.840 -0.215 0.000 0.759 219 L CB -0.696 41.293 42.059 -0.116 0.000 0.903 219 L HN 0.174 nan 8.230 nan 0.000 0.435 220 G N -0.862 107.544 108.800 -0.657 0.000 2.480 220 G HA2 -0.301 3.660 3.960 0.002 0.000 0.216 220 G HA3 -0.301 3.660 3.960 0.002 0.000 0.216 220 G C 1.318 175.951 174.900 -0.445 0.000 1.200 220 G CA 0.687 45.290 45.100 -0.828 0.000 0.782 220 G HN 0.327 nan 8.290 nan 0.000 0.554 221 H N 1.096 119.937 119.070 -0.381 0.000 2.353 221 H HA -0.046 4.511 4.556 0.002 0.000 0.298 221 H C 3.004 178.177 175.328 -0.258 0.000 1.103 221 H CA 1.501 57.328 56.048 -0.367 0.000 1.293 221 H CB -0.577 28.974 29.762 -0.351 0.000 1.372 221 H HN 0.332 nan 8.280 nan 0.000 0.501 222 S N 0.314 116.004 115.700 -0.018 0.000 2.481 222 S HA -0.006 4.465 4.470 0.002 0.000 0.231 222 S C 1.964 176.717 174.600 0.255 0.000 0.996 222 S CA 0.492 58.756 58.200 0.106 0.000 0.942 222 S CB -0.003 63.276 63.200 0.133 0.000 0.768 222 S HN 0.266 nan 8.310 nan 0.000 0.520 223 L N 0.569 121.857 121.223 0.110 0.000 2.628 223 L HA 0.379 4.720 4.340 0.002 0.000 0.229 223 L C 1.635 178.597 176.870 0.154 0.000 1.137 223 L CA 0.256 55.253 54.840 0.262 0.000 0.909 223 L CB -0.140 41.961 42.059 0.070 0.000 1.137 223 L HN 0.438 nan 8.230 nan 0.000 0.470 224 G N -0.170 108.620 108.800 -0.017 0.000 2.195 224 G HA2 -0.220 3.741 3.960 0.002 0.000 0.224 224 G HA3 -0.220 3.741 3.960 0.002 0.000 0.224 224 G C 0.255 175.152 174.900 -0.005 0.000 0.990 224 G CA -0.515 44.554 45.100 -0.052 0.000 0.639 224 G HN 0.132 nan 8.290 nan 0.000 0.514 225 L N 0.583 121.772 121.223 -0.058 0.000 2.426 225 L HA 0.556 4.897 4.340 0.002 0.000 0.271 225 L C 0.849 177.713 176.870 -0.010 0.000 1.169 225 L CA -0.038 54.805 54.840 0.006 0.000 0.836 225 L CB 0.352 42.336 42.059 -0.126 0.000 1.112 225 L HN 0.088 nan 8.230 nan 0.000 0.465 226 F N 0.195 120.148 119.950 0.005 0.000 2.611 226 F HA 0.359 4.888 4.527 0.002 0.000 0.374 226 F C 0.633 176.498 175.800 0.109 0.000 1.110 226 F CA -0.609 57.387 58.000 -0.006 0.000 1.090 226 F CB 0.635 39.611 39.000 -0.040 0.000 1.388 226 F HN 0.330 nan 8.300 nan 0.000 0.501 227 H N -0.196 119.058 119.070 0.306 0.000 2.742 227 H HA 0.226 4.783 4.556 0.002 0.000 0.302 227 H C -0.218 175.222 175.328 0.188 0.000 1.069 227 H CA -0.469 55.707 56.048 0.214 0.000 1.446 227 H CB 0.946 30.812 29.762 0.174 0.000 1.462 227 H HN 0.351 nan 8.280 nan 0.000 0.499 228 S N 1.568 117.464 115.700 0.327 0.000 2.600 228 S HA 0.223 4.695 4.470 0.002 0.000 0.265 228 S C 0.978 175.756 174.600 0.297 0.000 1.325 228 S CA -0.048 58.317 58.200 0.276 0.000 1.002 228 S CB 1.029 64.395 63.200 0.276 0.000 0.921 228 S HN 0.831 nan 8.310 nan 0.000 0.554 229 A N 2.279 125.258 122.820 0.264 0.000 2.259 229 A HA 0.286 4.607 4.320 0.002 0.000 0.213 229 A C 0.599 178.355 177.584 0.288 0.000 1.209 229 A CA -0.169 52.031 52.037 0.271 0.000 0.910 229 A CB -0.330 18.767 19.000 0.162 0.000 0.946 229 A HN 0.761 nan 8.150 nan 0.000 0.497 230 N N 0.825 119.640 118.700 0.192 0.000 2.454 230 N HA 0.116 4.858 4.740 0.002 0.000 0.260 230 N C 1.403 176.770 175.510 -0.238 0.000 1.218 230 N CA 0.841 53.911 53.050 0.033 0.000 0.904 230 N CB 0.857 39.366 38.487 0.037 0.000 1.065 230 N HN 0.277 nan 8.380 nan 0.000 0.462 231 T N 0.043 114.328 114.554 -0.448 0.000 3.007 231 T HA -0.156 4.195 4.350 0.002 0.000 0.270 231 T C 0.893 175.160 174.700 -0.721 0.000 1.107 231 T CA 1.043 62.563 62.100 -0.966 0.000 1.118 231 T CB -0.136 68.465 68.868 -0.446 0.000 0.889 231 T HN 0.744 nan 8.240 nan 0.000 0.506 232 E N 0.904 120.900 120.200 -0.340 0.000 2.538 232 E HA 0.470 4.822 4.350 0.002 0.000 0.207 232 E C 0.515 177.075 176.600 -0.067 0.000 1.002 232 E CA -0.367 55.929 56.400 -0.173 0.000 0.952 232 E CB 0.171 29.802 29.700 -0.116 0.000 1.031 232 E HN 0.518 nan 8.360 nan 0.000 0.476 233 A N 1.651 124.462 122.820 -0.015 0.000 2.371 233 A HA 0.180 4.502 4.320 0.002 0.000 0.257 233 A C 1.097 178.810 177.584 0.216 0.000 1.089 233 A CA -0.562 51.549 52.037 0.123 0.000 0.794 233 A CB 0.473 19.586 19.000 0.189 0.000 1.029 233 A HN 0.200 nan 8.150 nan 0.000 0.488 234 L N 1.468 122.843 121.223 0.253 0.000 2.064 234 L HA -0.190 4.151 4.340 0.002 0.000 0.216 234 L C 1.988 179.103 176.870 0.410 0.000 1.077 234 L CA 2.110 57.155 54.840 0.341 0.000 0.766 234 L CB -0.697 41.601 42.059 0.400 0.000 0.890 234 L HN 0.722 nan 8.230 nan 0.000 0.435 235 M N -2.370 117.452 119.600 0.369 0.000 2.595 235 M HA -0.018 4.463 4.480 0.002 0.000 0.248 235 M C 0.238 176.751 176.300 0.355 0.000 1.119 235 M CA -0.387 55.100 55.300 0.311 0.000 1.079 235 M CB -1.280 31.465 32.600 0.242 0.000 1.472 235 M HN 0.132 nan 8.290 nan 0.000 0.501 236 Y N 3.731 124.139 120.300 0.181 0.000 2.810 236 Y HA -0.055 4.496 4.550 0.002 0.000 0.332 236 Y C -1.066 174.831 175.900 -0.005 0.000 1.243 236 Y CA -0.785 57.364 58.100 0.082 0.000 1.537 236 Y CB 0.580 39.086 38.460 0.075 0.000 1.265 236 Y HN 0.120 nan 8.280 nan 0.000 0.572 237 P HA -0.209 nan 4.420 nan 0.000 0.219 237 P C -0.017 177.092 177.300 -0.319 0.000 1.146 237 P CA 1.144 63.808 63.100 -0.726 0.000 0.808 237 P CB 0.262 31.522 31.700 -0.733 0.000 0.779 238 L N -0.158 120.877 121.223 -0.313 0.000 2.290 238 L HA 0.272 4.613 4.340 0.002 0.000 0.284 238 L C 0.242 177.189 176.870 0.128 0.000 1.078 238 L CA -1.103 53.713 54.840 -0.040 0.000 0.815 238 L CB 0.346 42.405 42.059 -0.001 0.000 1.162 238 L HN -0.148 nan 8.230 nan 0.000 0.435 239 Y N 5.998 126.302 120.300 0.006 0.000 2.497 239 Y HA 0.077 4.628 4.550 0.002 0.000 0.334 239 Y C -0.033 175.912 175.900 0.076 0.000 1.199 239 Y CA 0.219 58.334 58.100 0.024 0.000 1.425 239 Y CB 0.361 38.816 38.460 -0.009 0.000 1.291 239 Y HN 0.591 nan 8.280 nan 0.000 0.562 240 N N 4.506 122.808 118.700 -0.663 0.000 2.648 240 N HA 0.061 4.803 4.740 0.002 0.000 0.261 240 N C -0.251 174.995 175.510 -0.440 0.000 1.138 240 N CA -0.086 52.745 53.050 -0.365 0.000 0.804 240 N CB 1.547 39.969 38.487 -0.108 0.000 1.237 240 N HN 0.715 nan 8.380 nan 0.000 0.532 241 S N 1.298 116.808 115.700 -0.317 0.000 2.402 241 S HA 0.077 4.548 4.470 0.002 0.000 0.229 241 S C 0.491 175.160 174.600 0.116 0.000 1.021 241 S CA 0.604 58.764 58.200 -0.067 0.000 0.974 241 S CB 0.010 63.298 63.200 0.146 0.000 0.800 241 S HN 0.470 nan 8.310 nan 0.000 0.484 242 F N 1.646 121.559 119.950 -0.061 0.000 2.423 242 F HA 0.185 4.713 4.527 0.003 0.000 0.356 242 F C 1.237 177.027 175.800 -0.017 0.000 1.170 242 F CA -0.294 57.692 58.000 -0.023 0.000 1.163 242 F CB 0.811 39.803 39.000 -0.013 0.000 1.318 242 F HN 0.075 nan 8.300 nan 0.000 0.569 243 T N 2.427 116.813 114.554 -0.280 0.000 3.555 243 T HA 0.085 4.436 4.350 0.002 0.000 0.201 243 T C 0.868 175.498 174.700 -0.117 0.000 0.850 243 T CA 0.002 62.034 62.100 -0.114 0.000 1.646 243 T CB -0.121 68.703 68.868 -0.074 0.000 1.774 243 T HN 0.426 nan 8.240 nan 0.000 0.447 244 E N 0.525 120.646 120.200 -0.132 0.000 2.435 244 E HA 0.104 4.455 4.350 0.002 0.000 0.254 244 E C 0.828 177.443 176.600 0.025 0.000 1.289 244 E CA -0.044 56.312 56.400 -0.074 0.000 0.983 244 E CB 0.563 30.203 29.700 -0.099 0.000 1.010 244 E HN 0.451 nan 8.360 nan 0.000 0.509 245 L N 0.224 121.471 121.223 0.040 0.000 2.653 245 L HA 0.152 4.494 4.340 0.002 0.000 0.230 245 L C 1.595 178.496 176.870 0.051 0.000 1.055 245 L CA 0.591 55.491 54.840 0.100 0.000 0.880 245 L CB 0.058 42.166 42.059 0.080 0.000 1.195 245 L HN 0.488 nan 8.230 nan 0.000 0.492 246 A N -0.667 122.153 122.820 0.000 0.000 2.291 246 A HA -0.045 4.276 4.320 0.002 0.000 0.220 246 A C 1.656 179.236 177.584 -0.007 0.000 1.262 246 A CA 0.456 52.477 52.037 -0.027 0.000 0.867 246 A CB -0.124 18.854 19.000 -0.037 0.000 0.888 246 A HN 0.431 nan 8.150 nan 0.000 0.487 247 Q N -1.757 118.059 119.800 0.027 0.000 2.423 247 Q HA 0.291 4.632 4.340 0.002 0.000 0.231 247 Q C 0.262 176.283 176.000 0.036 0.000 0.894 247 Q CA -0.404 55.405 55.803 0.010 0.000 0.938 247 Q CB 0.153 28.888 28.738 -0.005 0.000 1.079 247 Q HN 0.559 nan 8.270 nan 0.000 0.552 248 F N 2.022 121.947 119.950 -0.042 0.000 2.647 248 F HA -0.055 4.473 4.527 0.002 0.000 0.363 248 F C -0.111 175.674 175.800 -0.025 0.000 1.130 248 F CA 1.043 59.038 58.000 -0.008 0.000 1.351 248 F CB 0.477 39.513 39.000 0.060 0.000 1.026 248 F HN -0.048 nan 8.300 nan 0.000 0.607 249 R N 5.931 125.868 120.500 -0.939 0.000 2.678 249 R HA 0.214 4.556 4.340 0.002 0.000 0.267 249 R C -1.332 174.421 176.300 -0.911 0.000 1.173 249 R CA -0.788 54.947 56.100 -0.607 0.000 1.061 249 R CB 1.047 31.165 30.300 -0.303 0.000 1.262 249 R HN 0.686 nan 8.270 nan 0.000 0.427 250 L N 2.575 123.508 121.223 -0.483 0.000 2.554 250 L HA -0.042 4.299 4.340 0.002 0.000 0.293 250 L C 1.370 178.105 176.870 -0.225 0.000 1.252 250 L CA 0.671 55.346 54.840 -0.276 0.000 0.862 250 L CB 0.172 42.146 42.059 -0.142 0.000 1.113 250 L HN 0.742 nan 8.230 nan 0.000 0.510 251 S N 1.928 117.549 115.700 -0.133 0.000 2.606 251 S HA 0.022 4.493 4.470 0.002 0.000 0.257 251 S C 0.742 175.331 174.600 -0.019 0.000 1.327 251 S CA -0.473 57.682 58.200 -0.075 0.000 0.984 251 S CB 0.845 64.027 63.200 -0.031 0.000 0.941 251 S HN 0.667 nan 8.310 nan 0.000 0.576 252 Q N 0.229 120.024 119.800 -0.008 0.000 2.061 252 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 252 Q C 1.682 177.717 176.000 0.059 0.000 0.984 252 Q CA 1.846 57.661 55.803 0.020 0.000 0.846 252 Q CB -0.417 28.329 28.738 0.013 0.000 0.902 252 Q HN 0.835 nan 8.270 nan 0.000 0.421 253 D N 0.508 120.949 120.400 0.068 0.000 2.149 253 D HA -0.188 4.454 4.640 0.002 0.000 0.194 253 D C 1.320 177.712 176.300 0.154 0.000 1.001 253 D CA 1.382 55.444 54.000 0.103 0.000 0.849 253 D CB -0.074 40.789 40.800 0.105 0.000 0.939 253 D HN 0.239 nan 8.370 nan 0.000 0.449 254 D N -0.551 119.962 120.400 0.187 0.000 2.123 254 D HA -0.084 4.558 4.640 0.002 0.000 0.200 254 D C 2.331 178.817 176.300 0.311 0.000 0.976 254 D CA 0.398 54.586 54.000 0.314 0.000 0.831 254 D CB -0.261 40.775 40.800 0.394 0.000 0.974 254 D HN 0.160 nan 8.370 nan 0.000 0.469 255 V N 1.993 122.021 119.914 0.191 0.000 2.332 255 V HA -0.271 3.850 4.120 0.002 0.000 0.248 255 V C 2.030 178.224 176.094 0.166 0.000 1.055 255 V CA 1.727 64.130 62.300 0.172 0.000 1.038 255 V CB -0.668 31.213 31.823 0.096 0.000 0.651 255 V HN 0.207 nan 8.190 nan 0.000 0.450 256 N N 0.108 118.889 118.700 0.135 0.000 2.039 256 N HA -0.133 4.608 4.740 0.002 0.000 0.193 256 N C 2.019 177.607 175.510 0.131 0.000 1.044 256 N CA 1.208 54.327 53.050 0.115 0.000 0.847 256 N CB -0.555 37.984 38.487 0.087 0.000 1.030 256 N HN 0.507 nan 8.380 nan 0.000 0.422 257 G N 1.901 110.789 108.800 0.147 0.000 2.556 257 G HA2 -0.277 3.685 3.960 0.002 0.000 0.220 257 G HA3 -0.277 3.685 3.960 0.002 0.000 0.220 257 G C 1.401 176.399 174.900 0.163 0.000 1.156 257 G CA 0.561 45.750 45.100 0.148 0.000 0.766 257 G HN 0.247 nan 8.290 nan 0.000 0.583 258 I N -0.068 120.632 120.570 0.217 0.000 2.617 258 I HA -0.030 4.142 4.170 0.002 0.000 0.256 258 I C 2.678 178.957 176.117 0.271 0.000 1.167 258 I CA 0.907 62.355 61.300 0.246 0.000 1.469 258 I CB -0.105 38.078 38.000 0.304 0.000 1.098 258 I HN 0.300 nan 8.210 nan 0.000 0.436 259 Q N -0.010 119.918 119.800 0.214 0.000 2.245 259 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 259 Q C 2.106 178.191 176.000 0.141 0.000 0.955 259 Q CA 1.568 57.482 55.803 0.186 0.000 0.870 259 Q CB 0.108 28.931 28.738 0.142 0.000 0.945 259 Q HN 0.524 nan 8.270 nan 0.000 0.461 260 S N -0.127 115.641 115.700 0.113 0.000 2.500 260 S HA -0.092 4.380 4.470 0.002 0.000 0.239 260 S C 1.591 176.218 174.600 0.046 0.000 0.989 260 S CA 0.608 58.849 58.200 0.070 0.000 0.951 260 S CB 0.021 63.253 63.200 0.054 0.000 0.759 260 S HN 0.142 nan 8.310 nan 0.000 0.523 261 L N -0.480 120.792 121.223 0.081 0.000 2.221 261 L HA 0.367 4.708 4.340 0.002 0.000 0.202 261 L C 0.808 177.591 176.870 -0.145 0.000 1.074 261 L CA 1.208 56.028 54.840 -0.034 0.000 0.795 261 L CB -0.487 41.584 42.059 0.020 0.000 0.960 261 L HN 0.345 nan 8.230 nan 0.000 0.458 262 Y N -0.797 119.541 120.300 0.063 0.000 2.706 262 Y HA 0.607 5.158 4.550 0.002 0.000 0.255 262 Y C 1.223 177.156 175.900 0.056 0.000 1.163 262 Y CA -0.493 57.644 58.100 0.061 0.000 1.174 262 Y CB -0.428 38.074 38.460 0.070 0.000 1.200 262 Y HN 0.102 nan 8.280 nan 0.000 0.544 263 G N 0.000 108.907 108.800 0.179 0.000 5.446 263 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 263 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 263 G CA 0.000 45.173 45.100 0.121 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925