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 3b85_1_B DATA FIRST_RESID 116 DATA SEQUENCE VIRPKTLGQK HYVDAIDTNT IVFGLGPAGS GKTYLAXAKA VQALQSKQVS DATA SEQUENCE RIILTRPAVE AGEKLGFLPX XXXXXXDPYL RPLHDALRDX VEPEVIPKLX DATA SEQUENCE EAGIVEVAPL AYXRGRTLND AFVILDEAQN TTPAQXKXFL TRLGFGSKXV DATA SEQUENCE VTGDXXXXXX XXXXXSGLRL VRHILRGVDD VHFSELTSSD VVRHQLVGHI DATA SEQUENCE VDAYE 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 116 V HA 0.000 nan 4.120 nan 0.000 0.244 116 V C 0.000 176.127 176.094 0.055 0.000 1.182 116 V CA 0.000 62.321 62.300 0.034 0.000 1.235 116 V CB 0.000 31.846 31.823 0.038 0.000 1.184 117 I N 3.185 123.793 120.570 0.064 0.000 2.316 117 I HA 0.490 4.660 4.170 0.000 0.000 0.286 117 I C 0.090 176.254 176.117 0.078 0.000 1.107 117 I CA 0.033 61.398 61.300 0.109 0.000 1.219 117 I CB 0.276 38.351 38.000 0.125 0.000 1.455 117 I HN 0.085 nan 8.210 nan 0.000 0.498 118 R N 5.482 126.024 120.500 0.071 0.000 2.854 118 R HA 0.582 4.923 4.340 0.000 0.000 0.271 118 R C -2.571 173.766 176.300 0.063 0.000 0.996 118 R CA -2.213 53.919 56.100 0.052 0.000 0.961 118 R CB 1.353 31.672 30.300 0.032 0.000 1.182 118 R HN 0.129 nan 8.270 nan 0.000 0.479 119 P HA 0.165 nan 4.420 nan 0.000 0.268 119 P C -0.542 176.778 177.300 0.034 0.000 1.204 119 P CA -0.034 63.103 63.100 0.062 0.000 0.768 119 P CB 0.610 32.347 31.700 0.062 0.000 0.842 120 K N 0.015 120.430 120.400 0.025 0.000 2.483 120 K HA 0.183 4.503 4.320 0.000 0.000 0.206 120 K C 0.515 177.110 176.600 -0.008 0.000 1.086 120 K CA -0.085 56.206 56.287 0.005 0.000 1.052 120 K CB 0.781 33.282 32.500 0.001 0.000 0.904 120 K HN 0.598 nan 8.250 nan 0.000 0.557 121 T N -3.230 111.317 114.554 -0.012 0.000 2.865 121 T HA 0.276 4.626 4.350 0.000 0.000 0.294 121 T C 0.571 175.229 174.700 -0.070 0.000 1.119 121 T CA -0.920 61.160 62.100 -0.033 0.000 1.007 121 T CB 1.228 70.080 68.868 -0.026 0.000 1.225 121 T HN -0.090 nan 8.240 nan 0.000 0.515 122 L N 1.861 123.015 121.223 -0.116 0.000 1.989 122 L HA 0.188 4.528 4.340 0.000 0.000 0.211 122 L C 2.647 179.293 176.870 -0.373 0.000 1.071 122 L CA 2.844 57.526 54.840 -0.264 0.000 0.749 122 L CB -1.289 40.621 42.059 -0.248 0.000 0.890 122 L HN 1.009 nan 8.230 nan 0.000 0.431 123 G N -1.751 106.945 108.800 -0.174 0.000 2.442 123 G HA2 -0.296 3.665 3.960 0.000 0.000 0.219 123 G HA3 -0.296 3.665 3.960 0.000 0.000 0.219 123 G C 1.481 176.413 174.900 0.054 0.000 1.141 123 G CA 0.830 45.908 45.100 -0.036 0.000 0.763 123 G HN 0.544 nan 8.290 nan 0.000 0.554 124 Q N 0.017 119.843 119.800 0.043 0.000 2.084 124 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 124 Q C 2.651 178.741 176.000 0.150 0.000 0.978 124 Q CA 1.272 57.156 55.803 0.134 0.000 0.844 124 Q CB -0.122 28.673 28.738 0.095 0.000 0.898 124 Q HN 0.444 nan 8.270 nan 0.000 0.426 125 K N -0.279 120.148 120.400 0.046 0.000 2.063 125 K HA -0.181 4.140 4.320 0.000 0.000 0.208 125 K C 1.971 178.671 176.600 0.167 0.000 1.048 125 K CA 1.277 57.599 56.287 0.059 0.000 0.928 125 K CB -0.172 32.324 32.500 -0.007 0.000 0.713 125 K HN 0.276 nan 8.250 nan 0.000 0.442 126 H N -0.603 118.531 119.070 0.106 0.000 2.353 126 H HA -0.143 4.413 4.556 0.000 0.000 0.300 126 H C 1.903 177.316 175.328 0.142 0.000 1.090 126 H CA 1.165 57.274 56.048 0.103 0.000 1.327 126 H CB -0.547 29.284 29.762 0.116 0.000 1.383 126 H HN 0.242 nan 8.280 nan 0.000 0.508 127 Y N 1.227 121.631 120.300 0.174 0.000 2.097 127 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 127 Y C 2.495 178.442 175.900 0.079 0.000 1.152 127 Y CA 1.104 59.278 58.100 0.122 0.000 1.136 127 Y CB -0.717 37.811 38.460 0.112 0.000 0.975 127 Y HN -0.059 nan 8.280 nan 0.000 0.498 128 V N 0.623 120.530 119.914 -0.012 0.000 2.427 128 V HA -0.242 3.878 4.120 0.000 0.000 0.248 128 V C 2.181 178.230 176.094 -0.074 0.000 1.051 128 V CA 2.261 64.480 62.300 -0.135 0.000 1.048 128 V CB -0.704 31.101 31.823 -0.029 0.000 0.666 128 V HN 0.411 nan 8.190 nan 0.000 0.456 129 D N 0.236 120.636 120.400 -0.000 0.000 2.144 129 D HA -0.116 4.524 4.640 0.000 0.000 0.200 129 D C 2.142 178.398 176.300 -0.074 0.000 0.978 129 D CA 1.479 55.471 54.000 -0.012 0.000 0.833 129 D CB -0.063 40.763 40.800 0.042 0.000 0.961 129 D HN 0.369 nan 8.370 nan 0.000 0.470 130 A N 0.333 123.088 122.820 -0.108 0.000 1.902 130 A HA -0.129 4.191 4.320 0.000 0.000 0.217 130 A C 2.498 179.999 177.584 -0.138 0.000 1.181 130 A CA 1.357 53.269 52.037 -0.208 0.000 0.623 130 A CB -0.828 18.026 19.000 -0.243 0.000 0.818 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 I N -0.059 120.425 120.570 -0.143 0.000 2.226 131 I HA -0.250 3.920 4.170 0.000 0.000 0.245 131 I C 1.797 177.873 176.117 -0.068 0.000 1.100 131 I CA 1.476 62.704 61.300 -0.121 0.000 1.374 131 I CB -0.435 37.480 38.000 -0.143 0.000 1.057 131 I HN 0.260 nan 8.210 nan 0.000 0.413 132 D N 0.314 120.680 120.400 -0.056 0.000 2.178 132 D HA -0.138 4.502 4.640 0.000 0.000 0.201 132 D C 2.113 178.389 176.300 -0.041 0.000 0.980 132 D CA 2.074 56.055 54.000 -0.032 0.000 0.842 132 D CB -0.112 40.673 40.800 -0.025 0.000 0.948 132 D HN 0.431 nan 8.370 nan 0.000 0.472 133 T N -2.912 111.605 114.554 -0.060 0.000 3.069 133 T HA 0.137 4.487 4.350 0.000 0.000 0.252 133 T C 0.624 175.293 174.700 -0.052 0.000 1.053 133 T CA -0.414 61.654 62.100 -0.053 0.000 0.964 133 T CB 0.590 69.422 68.868 -0.061 0.000 1.005 133 T HN -0.122 nan 8.240 nan 0.000 0.532 134 N N 0.406 119.069 118.700 -0.063 0.000 2.229 134 N HA 0.299 5.040 4.740 0.000 0.000 0.298 134 N C 0.043 175.504 175.510 -0.081 0.000 1.114 134 N CA -0.407 52.614 53.050 -0.048 0.000 0.776 134 N CB 2.331 40.808 38.487 -0.016 0.000 1.501 134 N HN -0.079 nan 8.380 nan 0.000 0.474 135 T N 0.768 115.274 114.554 -0.079 0.000 2.857 135 T HA 0.183 4.533 4.350 0.000 0.000 0.266 135 T C 0.864 175.462 174.700 -0.169 0.000 1.048 135 T CA 0.954 62.979 62.100 -0.126 0.000 1.139 135 T CB 0.129 68.933 68.868 -0.105 0.000 0.874 135 T HN 0.419 nan 8.240 nan 0.000 0.455 136 I N 1.155 121.652 120.570 -0.123 0.000 2.498 136 I HA 0.477 4.647 4.170 0.000 0.000 0.290 136 I C -1.230 174.816 176.117 -0.119 0.000 1.032 136 I CA -0.909 60.294 61.300 -0.163 0.000 1.073 136 I CB 2.623 40.542 38.000 -0.135 0.000 1.251 136 I HN -0.198 nan 8.210 nan 0.000 0.426 137 V N 5.932 125.730 119.914 -0.193 0.000 2.709 137 V HA 0.440 4.560 4.120 0.000 0.000 0.308 137 V C -0.973 174.994 176.094 -0.211 0.000 1.062 137 V CA -0.627 61.630 62.300 -0.071 0.000 0.901 137 V CB 2.149 33.983 31.823 0.020 0.000 1.003 137 V HN 0.361 nan 8.190 nan 0.000 0.425 138 F N 2.249 122.072 119.950 -0.213 0.000 2.385 138 F HA 0.666 5.194 4.527 0.000 0.000 0.360 138 F C 0.945 176.776 175.800 0.052 0.000 1.122 138 F CA -0.491 57.403 58.000 -0.176 0.000 1.090 138 F CB 1.721 40.396 39.000 -0.542 0.000 1.150 138 F HN 0.551 nan 8.300 nan 0.000 0.472 139 G N 5.669 114.618 108.800 0.248 0.000 2.428 139 G HA2 0.586 4.547 3.960 0.000 0.000 0.320 139 G HA3 0.586 4.547 3.960 0.000 0.000 0.320 139 G C -0.985 173.931 174.900 0.027 0.000 1.098 139 G CA -0.465 44.679 45.100 0.074 0.000 0.984 139 G HN 0.546 nan 8.290 nan 0.000 0.444 140 L N 2.603 123.848 121.223 0.037 0.000 2.313 140 L HA 0.865 5.205 4.340 0.000 0.000 0.283 140 L C 0.614 177.479 176.870 -0.009 0.000 1.013 140 L CA -0.503 54.371 54.840 0.057 0.000 0.816 140 L CB 1.989 44.126 42.059 0.130 0.000 1.236 140 L HN 0.677 nan 8.230 nan 0.000 0.419 141 G N 3.074 111.866 108.800 -0.013 0.000 2.441 141 G HA2 0.466 4.426 3.960 0.000 0.000 0.294 141 G HA3 0.466 4.426 3.960 0.000 0.000 0.294 141 G C -3.332 171.560 174.900 -0.014 0.000 1.393 141 G CA -0.655 44.429 45.100 -0.026 0.000 0.796 141 G HN 0.249 nan 8.290 nan 0.000 0.494 142 P HA 0.471 nan 4.420 nan 0.000 0.276 142 P C 0.282 177.577 177.300 -0.009 0.000 1.252 142 P CA 0.071 63.166 63.100 -0.009 0.000 0.802 142 P CB 0.930 32.624 31.700 -0.011 0.000 1.035 143 A N 0.630 123.447 122.820 -0.005 0.000 2.584 143 A HA 0.351 4.672 4.320 0.000 0.000 0.239 143 A C 1.485 179.061 177.584 -0.014 0.000 1.043 143 A CA 1.080 53.114 52.037 -0.005 0.000 0.756 143 A CB -1.751 17.246 19.000 -0.005 0.000 0.963 143 A HN 0.923 nan 8.150 nan 0.000 0.511 144 G N 0.976 109.766 108.800 -0.017 0.000 2.194 144 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 144 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 144 G C 1.114 175.996 174.900 -0.029 0.000 0.987 144 G CA 0.949 46.029 45.100 -0.033 0.000 0.635 144 G HN 2.112 nan 8.290 nan 0.000 0.520 145 S N 0.094 115.783 115.700 -0.018 0.000 2.603 145 S HA 0.417 4.887 4.470 0.000 0.000 0.220 145 S C 2.180 176.781 174.600 0.002 0.000 0.967 145 S CA 1.351 59.539 58.200 -0.020 0.000 0.920 145 S CB 0.247 63.423 63.200 -0.040 0.000 0.773 145 S HN 2.368 nan 8.310 nan 0.000 0.529 146 G N 2.734 111.559 108.800 0.041 0.000 2.159 146 G HA2 -0.379 3.581 3.960 0.000 0.000 0.256 146 G HA3 -0.379 3.581 3.960 0.000 0.000 0.256 146 G C 0.855 175.866 174.900 0.186 0.000 0.977 146 G CA 0.530 45.715 45.100 0.142 0.000 0.652 146 G HN 0.691 nan 8.290 nan 0.000 0.531 147 K N -0.338 120.091 120.400 0.049 0.000 2.063 147 K HA -0.090 4.230 4.320 0.000 0.000 0.208 147 K C 1.971 178.702 176.600 0.219 0.000 1.048 147 K CA 2.068 58.347 56.287 -0.013 0.000 0.928 147 K CB -0.581 31.843 32.500 -0.126 0.000 0.713 147 K HN 0.322 nan 8.250 nan 0.000 0.442 148 T N 0.053 114.711 114.554 0.174 0.000 2.901 148 T HA -0.052 4.298 4.350 0.000 0.000 0.252 148 T C 1.554 176.360 174.700 0.177 0.000 1.035 148 T CA 0.680 62.876 62.100 0.161 0.000 1.142 148 T CB -0.474 68.462 68.868 0.114 0.000 0.869 148 T HN 0.259 nan 8.240 nan 0.000 0.442 149 Y N 1.908 122.250 120.300 0.070 0.000 2.128 149 Y HA -0.087 4.463 4.550 0.000 0.000 0.284 149 Y C 2.004 177.935 175.900 0.052 0.000 1.154 149 Y CA 1.290 59.418 58.100 0.048 0.000 1.149 149 Y CB -0.422 38.062 38.460 0.040 0.000 0.976 149 Y HN 0.107 nan 8.280 nan 0.000 0.505 150 L N -0.635 120.728 121.223 0.234 0.000 2.156 150 L HA -0.033 4.307 4.340 0.000 0.000 0.208 150 L C 1.761 178.629 176.870 -0.004 0.000 1.095 150 L CA 0.246 55.167 54.840 0.135 0.000 0.770 150 L CB -0.975 41.245 42.059 0.267 0.000 0.914 150 L HN 0.209 nan 8.230 nan 0.000 0.439 154 K N 1.069 121.277 120.400 -0.321 0.000 2.103 154 K HA 0.124 4.444 4.320 0.000 0.000 0.204 154 K C 2.171 178.351 176.600 -0.700 0.000 1.052 154 K CA 1.309 57.384 56.287 -0.354 0.000 0.945 154 K CB -0.479 31.895 32.500 -0.209 0.000 0.722 154 K HN 0.558 nan 8.250 nan 0.000 0.443 155 A N 1.266 123.381 122.820 -1.175 0.000 1.883 155 A HA -0.145 4.175 4.320 0.000 0.000 0.217 155 A C 2.509 179.745 177.584 -0.581 0.000 1.186 155 A CA 1.816 52.994 52.037 -1.433 0.000 0.624 155 A CB -0.778 17.582 19.000 -1.066 0.000 0.822 155 A HN 0.057 nan 8.150 nan 0.000 0.444 156 V N 0.033 119.709 119.914 -0.396 0.000 2.343 156 V HA -0.318 3.802 4.120 0.000 0.000 0.247 156 V C 2.726 178.711 176.094 -0.182 0.000 1.051 156 V CA 2.300 64.460 62.300 -0.233 0.000 1.036 156 V CB -0.849 30.859 31.823 -0.192 0.000 0.654 156 V HN 0.776 nan 8.190 nan 0.000 0.451 157 Q N 0.023 119.707 119.800 -0.193 0.000 2.077 157 Q HA -0.279 4.062 4.340 0.000 0.000 0.206 157 Q C 2.260 178.203 176.000 -0.095 0.000 0.989 157 Q CA 2.351 58.078 55.803 -0.127 0.000 0.853 157 Q CB -0.315 28.352 28.738 -0.118 0.000 0.907 157 Q HN 0.636 nan 8.270 nan 0.000 0.418 158 A N 0.566 123.315 122.820 -0.119 0.000 1.902 158 A HA -0.191 4.129 4.320 0.000 0.000 0.217 158 A C 1.972 179.545 177.584 -0.019 0.000 1.181 158 A CA 1.473 53.495 52.037 -0.026 0.000 0.623 158 A CB -0.735 18.309 19.000 0.073 0.000 0.818 158 A HN 0.496 nan 8.150 nan 0.000 0.443 159 L N -0.499 120.690 121.223 -0.056 0.000 2.027 159 L HA -0.136 4.205 4.340 0.000 0.000 0.206 159 L C 2.511 179.362 176.870 -0.032 0.000 1.074 159 L CA 2.550 57.369 54.840 -0.034 0.000 0.745 159 L CB -0.740 41.288 42.059 -0.051 0.000 0.898 159 L HN 0.561 nan 8.230 nan 0.000 0.433 160 Q N -0.737 119.035 119.800 -0.047 0.000 2.181 160 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 160 Q C 1.719 177.705 176.000 -0.024 0.000 0.980 160 Q CA 1.810 57.591 55.803 -0.036 0.000 0.862 160 Q CB -0.061 28.650 28.738 -0.045 0.000 0.905 160 Q HN 0.717 nan 8.270 nan 0.000 0.429 161 S N -1.018 114.669 115.700 -0.022 0.000 2.597 161 S HA 0.156 4.626 4.470 0.000 0.000 0.224 161 S C 0.078 174.675 174.600 -0.004 0.000 0.955 161 S CA -0.231 57.961 58.200 -0.012 0.000 0.933 161 S CB 0.496 63.688 63.200 -0.012 0.000 0.788 161 S HN 0.230 nan 8.310 nan 0.000 0.488 162 K N 0.459 120.858 120.400 -0.002 0.000 3.281 162 K HA -0.235 4.085 4.320 0.000 0.000 0.295 162 K C 0.561 177.169 176.600 0.014 0.000 1.233 162 K CA 1.133 57.423 56.287 0.005 0.000 0.866 162 K CB -2.375 30.127 32.500 0.002 0.000 1.265 162 K HN 0.676 nan 8.250 nan 0.000 0.482 163 Q N 0.009 119.822 119.800 0.021 0.000 2.230 163 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 163 Q C 1.229 177.256 176.000 0.045 0.000 0.963 163 Q CA 1.369 57.192 55.803 0.033 0.000 0.866 163 Q CB 0.248 29.013 28.738 0.045 0.000 0.931 163 Q HN 0.470 nan 8.270 nan 0.000 0.452 164 V N -3.598 116.347 119.914 0.052 0.000 3.130 164 V HA 0.467 4.587 4.120 0.000 0.000 0.310 164 V C 0.286 176.403 176.094 0.038 0.000 1.158 164 V CA -0.365 61.970 62.300 0.058 0.000 1.029 164 V CB 1.984 33.870 31.823 0.106 0.000 1.057 164 V HN 0.051 nan 8.190 nan 0.000 0.436 165 S N 0.445 116.164 115.700 0.033 0.000 2.539 165 S HA 0.484 4.954 4.470 0.000 0.000 0.221 165 S C 0.427 175.040 174.600 0.022 0.000 0.987 165 S CA -0.187 58.026 58.200 0.022 0.000 0.929 165 S CB -0.086 63.124 63.200 0.017 0.000 0.832 165 S HN 0.921 nan 8.310 nan 0.000 0.492 166 R N -0.155 120.365 120.500 0.033 0.000 2.629 166 R HA 0.610 4.950 4.340 0.000 0.000 0.266 166 R C -2.196 174.136 176.300 0.053 0.000 1.051 166 R CA -0.542 55.578 56.100 0.032 0.000 0.895 166 R CB 1.400 31.719 30.300 0.032 0.000 1.246 166 R HN 0.272 nan 8.270 nan 0.000 0.459 167 I N 4.764 125.357 120.570 0.038 0.000 2.436 167 I HA 0.433 4.603 4.170 0.000 0.000 0.289 167 I C -0.577 175.565 176.117 0.043 0.000 1.010 167 I CA -0.626 60.704 61.300 0.051 0.000 1.098 167 I CB 1.932 39.922 38.000 -0.015 0.000 1.266 167 I HN 0.410 nan 8.210 nan 0.000 0.434 168 I N 7.324 127.939 120.570 0.075 0.000 2.410 168 I HA 0.405 4.575 4.170 0.000 0.000 0.286 168 I C -0.734 175.423 176.117 0.067 0.000 1.009 168 I CA -0.521 60.817 61.300 0.062 0.000 1.111 168 I CB 1.444 39.492 38.000 0.080 0.000 1.262 168 I HN 0.291 nan 8.210 nan 0.000 0.443 169 L N 5.699 126.929 121.223 0.012 0.000 2.307 169 L HA 0.674 5.014 4.340 0.000 0.000 0.284 169 L C 0.013 176.865 176.870 -0.030 0.000 1.023 169 L CA -0.258 54.574 54.840 -0.014 0.000 0.810 169 L CB 1.884 43.901 42.059 -0.069 0.000 1.231 169 L HN 0.544 nan 8.230 nan 0.000 0.423 170 T N 2.883 117.415 114.554 -0.037 0.000 2.864 170 T HA 0.662 5.013 4.350 0.000 0.000 0.299 170 T C -1.253 173.385 174.700 -0.102 0.000 1.166 170 T CA -0.589 61.473 62.100 -0.063 0.000 1.007 170 T CB 2.107 70.963 68.868 -0.020 0.000 1.219 170 T HN 0.665 nan 8.240 nan 0.000 0.506 171 R N 1.742 122.182 120.500 -0.099 0.000 2.594 171 R HA 0.500 4.840 4.340 0.000 0.000 0.265 171 R C -2.911 173.332 176.300 -0.094 0.000 1.070 171 R CA -1.741 54.306 56.100 -0.089 0.000 0.909 171 R CB 2.308 32.586 30.300 -0.037 0.000 1.243 171 R HN 0.426 nan 8.270 nan 0.000 0.455 172 P HA 0.114 nan 4.420 nan 0.000 0.278 172 P C -0.175 177.056 177.300 -0.116 0.000 1.238 172 P CA -0.110 62.939 63.100 -0.084 0.000 0.794 172 P CB 1.307 32.967 31.700 -0.067 0.000 0.955 173 A N 2.686 125.445 122.820 -0.102 0.000 2.259 173 A HA 0.046 4.366 4.320 0.000 0.000 0.212 173 A C 0.820 178.321 177.584 -0.138 0.000 1.178 173 A CA 0.736 52.690 52.037 -0.139 0.000 0.734 173 A CB -0.746 18.175 19.000 -0.132 0.000 0.774 173 A HN 0.417 nan 8.150 nan 0.000 0.481 174 V N 0.350 120.179 119.914 -0.142 0.000 2.435 174 V HA 0.368 4.488 4.120 0.000 0.000 0.290 174 V C -0.076 175.894 176.094 -0.208 0.000 1.030 174 V CA -0.706 61.506 62.300 -0.146 0.000 0.881 174 V CB 1.681 33.468 31.823 -0.060 0.000 0.983 174 V HN 0.496 nan 8.190 nan 0.000 0.445 175 E N 3.128 123.204 120.200 -0.206 0.000 2.210 175 E HA 0.656 5.006 4.350 0.000 0.000 0.266 175 E C -0.273 176.302 176.600 -0.042 0.000 0.883 175 E CA -0.875 55.456 56.400 -0.115 0.000 0.761 175 E CB 1.981 31.634 29.700 -0.079 0.000 1.156 175 E HN 0.856 nan 8.360 nan 0.000 0.412 176 A N 2.537 125.345 122.820 -0.019 0.000 2.580 176 A HA 0.298 4.618 4.320 0.000 0.000 0.244 176 A C 1.234 178.819 177.584 0.003 0.000 1.045 176 A CA 1.124 53.156 52.037 -0.007 0.000 0.761 176 A CB -0.655 18.344 19.000 -0.001 0.000 0.962 176 A HN 1.086 nan 8.150 nan 0.000 0.512 177 G N 1.586 110.385 108.800 -0.001 0.000 2.180 177 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 177 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 177 G C 0.135 175.043 174.900 0.013 0.000 0.989 177 G CA 1.002 46.104 45.100 0.004 0.000 0.692 177 G HN 1.009 nan 8.290 nan 0.000 0.526 178 E N 0.373 120.584 120.200 0.019 0.000 2.277 178 E HA 0.594 4.944 4.350 0.000 0.000 0.274 178 E C 0.779 177.389 176.600 0.016 0.000 1.022 178 E CA -0.575 55.849 56.400 0.040 0.000 0.853 178 E CB 0.547 30.300 29.700 0.087 0.000 1.086 178 E HN 0.338 nan 8.360 nan 0.000 0.397 179 K N 1.584 121.996 120.400 0.020 0.000 2.219 179 K HA 0.130 4.450 4.320 0.000 0.000 0.258 179 K C -0.209 176.376 176.600 -0.026 0.000 1.008 179 K CA -0.742 55.541 56.287 -0.006 0.000 0.928 179 K CB 0.441 32.940 32.500 -0.002 0.000 0.983 179 K HN 0.351 nan 8.250 nan 0.000 0.484 180 L N 2.212 123.387 121.223 -0.080 0.000 2.615 180 L HA -0.001 4.339 4.340 0.000 0.000 0.271 180 L C 0.967 177.757 176.870 -0.134 0.000 1.183 180 L CA 0.946 55.681 54.840 -0.174 0.000 0.933 180 L CB 0.309 42.243 42.059 -0.209 0.000 1.199 180 L HN 0.819 nan 8.230 nan 0.000 0.487 181 G N 4.917 113.647 108.800 -0.117 0.000 2.608 181 G HA2 0.073 4.033 3.960 0.000 0.000 0.210 181 G HA3 0.073 4.033 3.960 0.000 0.000 0.210 181 G C 0.261 175.222 174.900 0.102 0.000 1.139 181 G CA 0.455 45.597 45.100 0.070 0.000 0.812 181 G HN 0.619 nan 8.290 nan 0.000 0.529 182 F N -1.526 118.468 119.950 0.073 0.000 2.746 182 F HA 0.755 5.282 4.527 0.000 0.000 0.378 182 F C -0.626 175.199 175.800 0.043 0.000 1.165 182 F CA -2.042 55.995 58.000 0.062 0.000 1.089 182 F CB 1.181 40.229 39.000 0.079 0.000 1.439 182 F HN -0.133 nan 8.300 nan 0.000 0.516 183 L N 2.928 124.347 121.223 0.325 0.000 2.264 183 L HA 0.515 4.855 4.340 0.000 0.000 0.287 183 L C -2.359 174.746 176.870 0.391 0.000 1.039 183 L CA -1.689 53.274 54.840 0.205 0.000 0.829 183 L CB 0.547 42.689 42.059 0.139 0.000 1.211 183 L HN 0.569 nan 8.230 nan 0.000 0.427 193 P HA -0.067 nan 4.420 nan 0.000 0.218 193 P C 0.994 178.122 177.300 -0.286 0.000 1.148 193 P CA 1.235 64.118 63.100 -0.363 0.000 0.822 193 P CB -0.145 31.242 31.700 -0.522 0.000 0.784 194 Y N -1.181 119.127 120.300 0.014 0.000 2.373 194 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 194 Y C 2.168 178.078 175.900 0.016 0.000 1.129 194 Y CA 0.475 58.584 58.100 0.014 0.000 1.226 194 Y CB -1.351 37.115 38.460 0.011 0.000 1.000 194 Y HN -0.110 nan 8.280 nan 0.000 0.549 195 L N -0.562 120.737 121.223 0.127 0.000 2.446 195 L HA 0.029 4.369 4.340 0.000 0.000 0.219 195 L C 2.535 179.519 176.870 0.189 0.000 1.116 195 L CA 0.418 55.337 54.840 0.132 0.000 0.844 195 L CB -0.279 41.860 42.059 0.133 0.000 0.970 195 L HN 0.103 nan 8.230 nan 0.000 0.457 196 R N 0.901 121.469 120.500 0.113 0.000 2.091 196 R HA -0.160 4.180 4.340 0.000 0.000 0.238 196 R C -0.481 175.889 176.300 0.118 0.000 1.136 196 R CA 1.614 57.774 56.100 0.101 0.000 0.959 196 R CB -0.910 29.389 30.300 -0.001 0.000 0.856 196 R HN 0.230 nan 8.270 nan 0.000 0.437 197 P HA -0.132 nan 4.420 nan 0.000 0.219 197 P C 0.864 178.212 177.300 0.080 0.000 1.146 197 P CA 1.139 64.286 63.100 0.079 0.000 0.808 197 P CB 0.033 31.774 31.700 0.068 0.000 0.779 198 L N -2.096 119.168 121.223 0.068 0.000 2.072 198 L HA -0.146 4.194 4.340 0.000 0.000 0.205 198 L C 2.393 179.239 176.870 -0.040 0.000 1.079 198 L CA 1.426 56.262 54.840 -0.007 0.000 0.752 198 L CB -1.000 41.020 42.059 -0.065 0.000 0.906 198 L HN 0.052 nan 8.230 nan 0.000 0.436 199 H N -1.066 118.003 119.070 -0.000 0.000 2.421 199 H HA -0.199 4.357 4.556 0.000 0.000 0.298 199 H C 1.844 177.173 175.328 0.002 0.000 1.087 199 H CA 1.766 57.812 56.048 -0.004 0.000 1.330 199 H CB 0.004 29.762 29.762 -0.008 0.000 1.388 199 H HN 0.284 nan 8.280 nan 0.000 0.526 200 D N -0.170 120.315 120.400 0.141 0.000 2.123 200 D HA -0.036 4.604 4.640 0.000 0.000 0.200 200 D C 2.164 178.514 176.300 0.083 0.000 0.976 200 D CA 1.016 55.072 54.000 0.095 0.000 0.831 200 D CB -0.135 40.712 40.800 0.078 0.000 0.974 200 D HN 0.352 nan 8.370 nan 0.000 0.469 201 A N -0.019 122.851 122.820 0.084 0.000 2.066 201 A HA 0.000 4.320 4.320 0.000 0.000 0.218 201 A C 2.258 179.843 177.584 0.001 0.000 1.157 201 A CA 0.458 52.554 52.037 0.099 0.000 0.670 201 A CB -0.659 18.416 19.000 0.125 0.000 0.804 201 A HN 0.351 nan 8.150 nan 0.000 0.453 202 L N -0.669 120.543 121.223 -0.020 0.000 2.131 202 L HA -0.188 4.152 4.340 0.000 0.000 0.210 202 L C 2.641 179.498 176.870 -0.021 0.000 1.092 202 L CA 0.875 55.687 54.840 -0.048 0.000 0.759 202 L CB -0.343 41.692 42.059 -0.041 0.000 0.903 202 L HN 0.356 nan 8.230 nan 0.000 0.435 203 R N -0.027 120.482 120.500 0.015 0.000 2.152 203 R HA -0.065 4.275 4.340 0.000 0.000 0.232 203 R C 0.347 176.663 176.300 0.026 0.000 1.117 203 R CA 0.645 56.759 56.100 0.024 0.000 0.981 203 R CB -0.676 29.648 30.300 0.038 0.000 0.870 203 R HN 0.401 nan 8.270 nan 0.000 0.451 207 E N 3.295 123.488 120.200 -0.011 0.000 2.415 207 E HA 0.102 4.452 4.350 0.000 0.000 0.260 207 E C -1.757 174.844 176.600 0.001 0.000 1.016 207 E CA -1.473 54.925 56.400 -0.003 0.000 0.924 207 E CB 1.146 30.843 29.700 -0.004 0.000 0.961 207 E HN 0.371 nan 8.360 nan 0.000 0.459 208 P HA -0.219 nan 4.420 nan 0.000 0.217 208 P C 1.243 178.549 177.300 0.009 0.000 1.148 208 P CA 1.296 64.402 63.100 0.010 0.000 0.828 208 P CB 0.280 31.987 31.700 0.011 0.000 0.783 209 E N -0.270 119.933 120.200 0.006 0.000 2.274 209 E HA -0.075 4.275 4.350 0.000 0.000 0.194 209 E C 1.577 178.180 176.600 0.005 0.000 0.996 209 E CA 1.157 57.560 56.400 0.005 0.000 0.840 209 E CB -1.101 28.601 29.700 0.003 0.000 0.772 209 E HN 0.131 nan 8.360 nan 0.000 0.491 210 V N 1.437 121.352 119.914 0.003 0.000 2.788 210 V HA -0.111 4.010 4.120 0.000 0.000 0.251 210 V C 2.513 178.609 176.094 0.004 0.000 1.068 210 V CA 0.784 63.085 62.300 0.001 0.000 1.090 210 V CB -0.541 31.280 31.823 -0.004 0.000 0.710 210 V HN 0.134 nan 8.190 nan 0.000 0.467 211 I N 0.753 121.328 120.570 0.008 0.000 2.151 211 I HA -0.191 3.979 4.170 0.000 0.000 0.243 211 I C -0.010 176.122 176.117 0.025 0.000 1.080 211 I CA 1.915 63.225 61.300 0.016 0.000 1.339 211 I CB -1.490 36.526 38.000 0.027 0.000 1.039 211 I HN 0.373 nan 8.210 nan 0.000 0.409 212 P HA -0.150 nan 4.420 nan 0.000 0.218 212 P C 1.320 178.632 177.300 0.020 0.000 1.149 212 P CA 1.336 64.452 63.100 0.026 0.000 0.817 212 P CB -0.056 31.654 31.700 0.017 0.000 0.785 213 K N -0.568 119.840 120.400 0.013 0.000 2.009 213 K HA -0.089 4.231 4.320 0.000 0.000 0.210 213 K C 1.276 177.883 176.600 0.011 0.000 1.049 213 K CA 0.861 57.154 56.287 0.010 0.000 0.929 213 K CB -0.888 31.616 32.500 0.006 0.000 0.714 213 K HN 0.198 nan 8.250 nan 0.000 0.440 217 A N 0.988 123.818 122.820 0.017 0.000 2.206 217 A HA 0.340 4.660 4.320 0.000 0.000 0.211 217 A C 1.730 179.325 177.584 0.018 0.000 1.158 217 A CA 1.356 53.402 52.037 0.015 0.000 0.761 217 A CB -0.648 18.358 19.000 0.011 0.000 0.801 217 A HN 0.497 nan 8.150 nan 0.000 0.473 218 G N -0.556 108.257 108.800 0.022 0.000 2.203 218 G HA2 -0.317 3.644 3.960 0.000 0.000 0.263 218 G HA3 -0.317 3.644 3.960 0.000 0.000 0.263 218 G C 0.749 175.661 174.900 0.020 0.000 1.012 218 G CA 0.665 45.780 45.100 0.026 0.000 0.749 218 G HN 0.502 nan 8.290 nan 0.000 0.512 219 I N -0.901 119.677 120.570 0.013 0.000 2.315 219 I HA -0.010 4.160 4.170 0.000 0.000 0.248 219 I C 1.098 177.217 176.117 0.004 0.000 1.117 219 I CA 1.037 62.342 61.300 0.008 0.000 1.404 219 I CB -0.028 37.974 38.000 0.003 0.000 1.071 219 I HN 0.115 nan 8.210 nan 0.000 0.419 220 V N 1.177 121.090 119.914 -0.001 0.000 2.495 220 V HA 0.320 4.440 4.120 0.000 0.000 0.298 220 V C -0.343 175.746 176.094 -0.009 0.000 1.031 220 V CA -0.656 61.635 62.300 -0.014 0.000 0.871 220 V CB 1.733 33.536 31.823 -0.034 0.000 0.988 220 V HN 0.137 nan 8.190 nan 0.000 0.432 221 E N 3.219 123.411 120.200 -0.014 0.000 2.218 221 E HA 0.637 4.988 4.350 0.000 0.000 0.263 221 E C -1.848 174.724 176.600 -0.047 0.000 0.879 221 E CA -0.448 55.951 56.400 -0.002 0.000 0.762 221 E CB 2.229 31.948 29.700 0.031 0.000 1.166 221 E HN 0.481 nan 8.360 nan 0.000 0.415 222 V N 2.921 122.787 119.914 -0.080 0.000 2.409 222 V HA 0.833 4.954 4.120 0.000 0.000 0.291 222 V C -0.383 175.665 176.094 -0.076 0.000 1.020 222 V CA -0.386 61.823 62.300 -0.152 0.000 0.848 222 V CB 1.059 32.604 31.823 -0.463 0.000 0.990 222 V HN 0.765 nan 8.190 nan 0.000 0.430 223 A N 6.982 129.743 122.820 -0.097 0.000 2.612 223 A HA 0.974 5.294 4.320 0.000 0.000 0.293 223 A C -3.174 174.265 177.584 -0.242 0.000 1.075 223 A CA -1.414 50.500 52.037 -0.205 0.000 0.680 223 A CB 2.154 21.068 19.000 -0.143 0.000 1.279 223 A HN 0.528 nan 8.150 nan 0.000 0.411 224 P HA 0.191 nan 4.420 nan 0.000 0.272 224 P C 0.829 178.039 177.300 -0.150 0.000 1.240 224 P CA -0.326 62.607 63.100 -0.279 0.000 0.791 224 P CB 0.680 32.167 31.700 -0.354 0.000 0.978 225 L N 2.487 123.668 121.223 -0.069 0.000 2.083 225 L HA -0.153 4.187 4.340 0.000 0.000 0.209 225 L C 2.393 179.316 176.870 0.089 0.000 1.083 225 L CA 2.276 57.121 54.840 0.008 0.000 0.752 225 L CB -1.830 40.217 42.059 -0.020 0.000 0.899 225 L HN 0.475 nan 8.230 nan 0.000 0.433 226 A N -1.543 121.332 122.820 0.092 0.000 1.986 226 A HA -0.209 4.111 4.320 0.000 0.000 0.220 226 A C 0.934 178.687 177.584 0.282 0.000 1.171 226 A CA 1.135 53.274 52.037 0.171 0.000 0.640 226 A CB -0.917 18.188 19.000 0.174 0.000 0.811 226 A HN 0.445 nan 8.150 nan 0.000 0.451 230 G N 1.975 110.784 108.800 0.015 0.000 2.166 230 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 230 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 230 G C 0.102 175.000 174.900 -0.003 0.000 0.986 230 G CA 0.589 45.691 45.100 0.003 0.000 0.683 230 G HN 0.422 nan 8.290 nan 0.000 0.527 231 R N -0.313 120.185 120.500 -0.003 0.000 2.596 231 R HA 0.625 4.965 4.340 0.000 0.000 0.267 231 R C -0.547 175.734 176.300 -0.032 0.000 1.026 231 R CA -0.158 55.936 56.100 -0.011 0.000 1.087 231 R CB 0.999 31.299 30.300 -0.000 0.000 1.132 231 R HN 0.152 nan 8.270 nan 0.000 0.531 232 T N 2.254 116.791 114.554 -0.029 0.000 2.840 232 T HA 0.369 4.719 4.350 0.000 0.000 0.287 232 T C -0.237 174.437 174.700 -0.043 0.000 0.991 232 T CA -0.633 61.438 62.100 -0.047 0.000 0.964 232 T CB 0.930 69.783 68.868 -0.025 0.000 0.954 232 T HN 0.233 nan 8.240 nan 0.000 0.438 233 L N 4.481 125.657 121.223 -0.079 0.000 2.283 233 L HA 0.454 4.794 4.340 0.000 0.000 0.281 233 L C 0.034 176.868 176.870 -0.060 0.000 1.033 233 L CA -0.775 54.025 54.840 -0.067 0.000 0.848 233 L CB 0.390 42.388 42.059 -0.102 0.000 1.226 233 L HN 0.506 nan 8.230 nan 0.000 0.429 234 N N 2.057 120.749 118.700 -0.014 0.000 2.417 234 N HA 0.123 4.864 4.740 0.000 0.000 0.300 234 N C -0.039 175.483 175.510 0.019 0.000 1.102 234 N CA -0.479 52.583 53.050 0.020 0.000 0.886 234 N CB 1.748 40.270 38.487 0.058 0.000 1.203 234 N HN 0.477 nan 8.380 nan 0.000 0.496 235 D N -0.145 120.271 120.400 0.027 0.000 2.751 235 D HA -0.207 4.433 4.640 0.000 0.000 0.233 235 D C -1.210 175.107 176.300 0.028 0.000 1.149 235 D CA 0.814 54.830 54.000 0.028 0.000 0.682 235 D CB -0.743 40.075 40.800 0.031 0.000 1.068 235 D HN 0.678 nan 8.370 nan 0.000 0.429 236 A N 0.050 122.879 122.820 0.015 0.000 2.454 236 A HA 0.684 5.004 4.320 0.000 0.000 0.302 236 A C -1.045 176.569 177.584 0.050 0.000 1.079 236 A CA -0.695 51.364 52.037 0.038 0.000 0.731 236 A CB 1.122 20.132 19.000 0.016 0.000 1.299 236 A HN 0.175 nan 8.150 nan 0.000 0.413 237 F N 2.304 122.236 119.950 -0.031 0.000 2.361 237 F HA 0.556 5.083 4.527 0.000 0.000 0.364 237 F C -0.422 175.366 175.800 -0.020 0.000 1.117 237 F CA -0.398 57.581 58.000 -0.036 0.000 1.071 237 F CB 1.394 40.368 39.000 -0.043 0.000 1.188 237 F HN 0.326 nan 8.300 nan 0.000 0.464 238 V N 7.229 127.187 119.914 0.073 0.000 2.513 238 V HA 0.493 4.614 4.120 0.000 0.000 0.299 238 V C -0.124 176.091 176.094 0.201 0.000 1.035 238 V CA -0.830 61.558 62.300 0.147 0.000 0.889 238 V CB 1.859 33.736 31.823 0.090 0.000 0.988 238 V HN 0.519 nan 8.190 nan 0.000 0.440 239 I N 5.167 125.864 120.570 0.211 0.000 2.468 239 I HA 0.347 4.517 4.170 0.000 0.000 0.284 239 I C -1.025 175.090 176.117 -0.003 0.000 1.038 239 I CA -0.595 60.781 61.300 0.127 0.000 1.083 239 I CB 1.935 40.009 38.000 0.123 0.000 1.223 239 I HN 0.433 nan 8.210 nan 0.000 0.443 240 L N 6.687 127.792 121.223 -0.197 0.000 2.255 240 L HA 0.485 4.825 4.340 0.000 0.000 0.289 240 L C -0.482 176.242 176.870 -0.244 0.000 1.046 240 L CA 0.360 54.926 54.840 -0.456 0.000 0.816 240 L CB 0.688 42.067 42.059 -1.134 0.000 1.197 240 L HN 0.457 nan 8.230 nan 0.000 0.427 241 D N 3.051 123.361 120.400 -0.150 0.000 2.268 241 D HA 0.291 4.931 4.640 0.000 0.000 0.249 241 D C -0.288 175.973 176.300 -0.065 0.000 1.008 241 D CA 0.192 54.150 54.000 -0.069 0.000 0.939 241 D CB 1.078 41.860 40.800 -0.029 0.000 1.170 241 D HN 0.550 nan 8.370 nan 0.000 0.468 242 E N 0.722 120.907 120.200 -0.026 0.000 2.360 242 E HA -0.223 4.128 4.350 0.000 0.000 0.238 242 E C 0.366 176.948 176.600 -0.030 0.000 1.186 242 E CA 0.767 57.156 56.400 -0.018 0.000 0.719 242 E CB -1.934 27.755 29.700 -0.018 0.000 1.236 242 E HN 0.486 nan 8.360 nan 0.000 0.386 243 A N 0.790 123.597 122.820 -0.023 0.000 2.168 243 A HA -0.190 4.131 4.320 0.000 0.000 0.215 243 A C 2.219 179.817 177.584 0.025 0.000 1.152 243 A CA 1.278 53.305 52.037 -0.016 0.000 0.716 243 A CB -0.137 18.867 19.000 0.006 0.000 0.794 243 A HN 0.401 nan 8.150 nan 0.000 0.465 244 Q N 0.432 120.249 119.800 0.028 0.000 2.226 244 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 244 Q C 0.212 176.219 176.000 0.012 0.000 0.975 244 Q CA 1.578 57.398 55.803 0.029 0.000 0.866 244 Q CB -0.760 27.992 28.738 0.024 0.000 0.915 244 Q HN 0.538 nan 8.270 nan 0.000 0.440 245 N N 1.878 120.576 118.700 -0.004 0.000 2.370 245 N HA 0.018 4.758 4.740 0.000 0.000 0.198 245 N C -0.093 175.409 175.510 -0.012 0.000 1.156 245 N CA 0.792 53.832 53.050 -0.016 0.000 0.839 245 N CB 0.264 38.729 38.487 -0.037 0.000 0.989 245 N HN 0.522 nan 8.380 nan 0.000 0.468 246 T N -2.342 112.213 114.554 0.001 0.000 2.943 246 T HA 0.502 4.852 4.350 0.000 0.000 0.284 246 T C 0.598 175.314 174.700 0.026 0.000 1.015 246 T CA -0.832 61.274 62.100 0.010 0.000 1.042 246 T CB 1.800 70.676 68.868 0.013 0.000 1.055 246 T HN 0.104 nan 8.240 nan 0.000 0.500 247 T N -0.924 113.650 114.554 0.033 0.000 2.902 247 T HA 0.458 4.809 4.350 0.000 0.000 0.280 247 T C -1.588 173.145 174.700 0.055 0.000 0.992 247 T CA -1.881 60.242 62.100 0.038 0.000 1.015 247 T CB 0.804 69.693 68.868 0.034 0.000 1.044 247 T HN 0.396 nan 8.240 nan 0.000 0.520 248 P HA -0.106 nan 4.420 nan 0.000 0.216 248 P C 1.583 178.926 177.300 0.071 0.000 1.150 248 P CA 1.496 64.636 63.100 0.066 0.000 0.843 248 P CB -0.401 31.330 31.700 0.052 0.000 0.787 249 A N -0.450 122.406 122.820 0.059 0.000 1.898 249 A HA -0.156 4.164 4.320 0.000 0.000 0.216 249 A C 1.693 179.320 177.584 0.072 0.000 1.181 249 A CA 0.956 53.029 52.037 0.058 0.000 0.620 249 A CB -1.150 17.878 19.000 0.046 0.000 0.819 249 A HN 0.240 nan 8.150 nan 0.000 0.442 255 L N 1.184 122.387 121.223 -0.034 0.000 2.093 255 L HA -0.084 4.256 4.340 0.000 0.000 0.208 255 L C 2.112 178.867 176.870 -0.191 0.000 1.085 255 L CA 1.997 56.755 54.840 -0.137 0.000 0.755 255 L CB -0.791 41.307 42.059 0.066 0.000 0.904 255 L HN 0.510 nan 8.230 nan 0.000 0.435 256 T N -3.684 110.801 114.554 -0.115 0.000 3.160 256 T HA -0.015 4.335 4.350 0.000 0.000 0.257 256 T C 1.690 176.300 174.700 -0.151 0.000 1.147 256 T CA 0.057 62.090 62.100 -0.111 0.000 1.064 256 T CB -0.194 68.643 68.868 -0.051 0.000 0.949 256 T HN 0.108 nan 8.240 nan 0.000 0.526 257 R N 0.375 120.738 120.500 -0.229 0.000 2.307 257 R HA 0.297 4.638 4.340 0.000 0.000 0.199 257 R C 0.598 176.750 176.300 -0.246 0.000 1.000 257 R CA -0.285 55.680 56.100 -0.225 0.000 1.023 257 R CB -1.096 29.035 30.300 -0.283 0.000 0.908 257 R HN 0.422 nan 8.270 nan 0.000 0.473 258 L N 1.224 122.279 121.223 -0.281 0.000 2.534 258 L HA 0.167 4.507 4.340 0.000 0.000 0.271 258 L C 0.750 177.452 176.870 -0.280 0.000 1.178 258 L CA 0.283 54.952 54.840 -0.286 0.000 0.907 258 L CB 0.635 42.524 42.059 -0.283 0.000 1.164 258 L HN 0.131 nan 8.230 nan 0.000 0.482 259 G N 3.780 112.436 108.800 -0.241 0.000 2.695 259 G HA2 0.364 4.324 3.960 0.000 0.000 0.213 259 G HA3 0.364 4.324 3.960 0.000 0.000 0.213 259 G C -0.883 173.811 174.900 -0.342 0.000 1.406 259 G CA -0.632 44.325 45.100 -0.239 0.000 1.049 259 G HN 0.443 nan 8.290 nan 0.000 0.573 260 F N -0.908 119.009 119.950 -0.055 0.000 2.425 260 F HA 0.523 5.050 4.527 0.000 0.000 0.331 260 F C 1.254 177.025 175.800 -0.047 0.000 1.085 260 F CA 0.541 58.513 58.000 -0.048 0.000 1.028 260 F CB 1.948 40.926 39.000 -0.036 0.000 1.177 260 F HN 0.780 nan 8.300 nan 0.000 0.487 261 G N 1.477 110.364 108.800 0.145 0.000 2.187 261 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 261 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 261 G C -0.058 174.841 174.900 -0.000 0.000 1.000 261 G CA 0.402 45.538 45.100 0.059 0.000 0.718 261 G HN 0.611 nan 8.290 nan 0.000 0.519 262 S N -0.307 115.363 115.700 -0.050 0.000 2.690 262 S HA 0.772 5.242 4.470 0.000 0.000 0.291 262 S C 0.336 174.816 174.600 -0.199 0.000 1.138 262 S CA -0.679 57.455 58.200 -0.111 0.000 1.013 262 S CB 2.111 65.234 63.200 -0.130 0.000 1.053 262 S HN 0.381 nan 8.310 nan 0.000 0.539 266 V N 4.045 123.778 119.914 -0.303 0.000 2.370 266 V HA 0.760 4.881 4.120 0.000 0.000 0.279 266 V C 0.475 176.502 176.094 -0.111 0.000 1.029 266 V CA 0.034 62.148 62.300 -0.310 0.000 0.870 266 V CB 1.874 33.322 31.823 -0.625 0.000 0.984 266 V HN 1.071 nan 8.190 nan 0.000 0.451 267 T N 1.648 116.186 114.554 -0.028 0.000 2.887 267 T HA 0.937 5.287 4.350 0.000 0.000 0.288 267 T C -0.165 174.559 174.700 0.039 0.000 1.021 267 T CA -0.287 61.842 62.100 0.048 0.000 1.000 267 T CB 2.109 71.023 68.868 0.077 0.000 1.034 267 T HN 1.147 nan 8.240 nan 0.000 0.467 268 G N 0.881 109.715 108.800 0.057 0.000 2.523 268 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 268 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 268 G C -2.129 172.797 174.900 0.043 0.000 1.450 268 G CA -0.615 44.514 45.100 0.048 0.000 0.790 268 G HN 0.895 nan 8.290 nan 0.000 0.496 282 G N 1.549 110.356 108.800 0.011 0.000 2.992 282 G HA2 0.366 4.326 3.960 0.000 0.000 0.195 282 G HA3 0.366 4.326 3.960 0.000 0.000 0.195 282 G C 1.062 175.987 174.900 0.041 0.000 2.032 282 G CA 0.316 45.431 45.100 0.025 0.000 0.831 282 G HN 1.265 nan 8.290 nan 0.000 0.647 283 L N -0.948 120.308 121.223 0.055 0.000 2.592 283 L HA 0.464 4.805 4.340 0.000 0.000 0.227 283 L C 2.310 179.200 176.870 0.033 0.000 1.127 283 L CA 0.138 55.026 54.840 0.081 0.000 0.884 283 L CB 0.086 42.237 42.059 0.154 0.000 1.065 283 L HN 0.145 nan 8.230 nan 0.000 0.457 284 R N 0.295 120.799 120.500 0.006 0.000 2.152 284 R HA -0.041 4.299 4.340 0.000 0.000 0.232 284 R C 2.099 178.381 176.300 -0.031 0.000 1.117 284 R CA 1.485 57.565 56.100 -0.034 0.000 0.981 284 R CB -0.327 29.952 30.300 -0.035 0.000 0.870 284 R HN 0.456 nan 8.270 nan 0.000 0.451 285 L N -0.398 120.824 121.223 -0.000 0.000 2.056 285 L HA -0.150 4.190 4.340 0.000 0.000 0.207 285 L C 2.352 179.240 176.870 0.031 0.000 1.078 285 L CA 0.946 55.802 54.840 0.026 0.000 0.749 285 L CB -0.306 41.773 42.059 0.032 0.000 0.901 285 L HN 0.097 nan 8.230 nan 0.000 0.433 286 V N -0.235 119.686 119.914 0.012 0.000 2.488 286 V HA -0.239 3.881 4.120 0.000 0.000 0.246 286 V C 2.687 178.711 176.094 -0.116 0.000 1.046 286 V CA 1.530 63.830 62.300 0.001 0.000 1.053 286 V CB -0.250 31.614 31.823 0.068 0.000 0.679 286 V HN 0.424 nan 8.190 nan 0.000 0.458 287 R N -0.777 119.575 120.500 -0.247 0.000 2.096 287 R HA -0.257 4.083 4.340 0.000 0.000 0.240 287 R C 2.477 178.456 176.300 -0.535 0.000 1.139 287 R CA 2.409 58.069 56.100 -0.733 0.000 0.952 287 R CB -0.611 29.361 30.300 -0.546 0.000 0.854 287 R HN 0.772 nan 8.270 nan 0.000 0.436 288 H N -0.021 118.861 119.070 -0.314 0.000 2.284 288 H HA -0.077 4.479 4.556 0.000 0.000 0.304 288 H C 2.172 177.407 175.328 -0.156 0.000 1.069 288 H CA 2.048 57.966 56.048 -0.217 0.000 1.327 288 H CB -0.124 29.553 29.762 -0.142 0.000 1.387 288 H HN 0.208 nan 8.280 nan 0.000 0.498 289 I N 1.029 121.490 120.570 -0.182 0.000 2.248 289 I HA -0.295 3.875 4.170 0.000 0.000 0.248 289 I C 1.668 177.703 176.117 -0.136 0.000 1.107 289 I CA 1.235 62.444 61.300 -0.153 0.000 1.373 289 I CB -0.024 37.972 38.000 -0.007 0.000 1.055 289 I HN 0.233 nan 8.210 nan 0.000 0.418 290 L N 0.568 121.735 121.223 -0.093 0.000 2.872 290 L HA 0.199 4.539 4.340 0.000 0.000 0.245 290 L C 2.136 178.998 176.870 -0.014 0.000 1.211 290 L CA -0.176 54.670 54.840 0.009 0.000 1.013 290 L CB -0.417 41.739 42.059 0.161 0.000 1.326 290 L HN 0.222 nan 8.230 nan 0.000 0.525 291 R N 0.475 120.866 120.500 -0.182 0.000 2.096 291 R HA -0.075 4.265 4.340 0.000 0.000 0.235 291 R C 1.767 178.012 176.300 -0.092 0.000 1.127 291 R CA 1.596 57.572 56.100 -0.207 0.000 0.968 291 R CB -0.663 29.467 30.300 -0.284 0.000 0.861 291 R HN 0.237 nan 8.270 nan 0.000 0.440 292 G N 1.224 109.977 108.800 -0.079 0.000 3.042 292 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 292 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 292 G C 0.142 175.043 174.900 0.002 0.000 1.166 292 G CA -0.309 44.768 45.100 -0.038 0.000 0.767 292 G HN 0.079 nan 8.290 nan 0.000 0.546 293 V N 1.821 121.752 119.914 0.028 0.000 2.530 293 V HA 0.211 4.331 4.120 0.000 0.000 0.282 293 V C -0.401 175.732 176.094 0.066 0.000 1.048 293 V CA -0.837 61.490 62.300 0.046 0.000 0.997 293 V CB 1.427 33.288 31.823 0.062 0.000 0.987 293 V HN 0.117 nan 8.190 nan 0.000 0.477 294 D N 2.924 123.353 120.400 0.049 0.000 2.253 294 D HA 0.256 4.897 4.640 0.000 0.000 0.249 294 D C 0.584 176.914 176.300 0.051 0.000 1.049 294 D CA -0.047 53.986 54.000 0.055 0.000 0.929 294 D CB 1.228 42.051 40.800 0.038 0.000 1.176 294 D HN 0.715 nan 8.370 nan 0.000 0.437 295 D N -0.500 119.934 120.400 0.057 0.000 3.076 295 D HA -0.162 4.478 4.640 0.000 0.000 0.218 295 D C -1.145 175.187 176.300 0.052 0.000 1.156 295 D CA 0.627 54.651 54.000 0.040 0.000 0.921 295 D CB -0.705 40.101 40.800 0.010 0.000 1.113 295 D HN 0.087 nan 8.370 nan 0.000 0.418 296 V N 0.024 119.998 119.914 0.101 0.000 2.628 296 V HA 0.689 4.809 4.120 0.000 0.000 0.306 296 V C -0.103 176.116 176.094 0.208 0.000 1.045 296 V CA -0.700 61.679 62.300 0.131 0.000 0.905 296 V CB 2.161 34.084 31.823 0.167 0.000 0.997 296 V HN 0.282 nan 8.190 nan 0.000 0.436 297 H N 2.458 121.563 119.070 0.059 0.000 2.894 297 H HA 0.641 5.197 4.556 0.000 0.000 0.367 297 H C -1.828 173.525 175.328 0.042 0.000 1.144 297 H CA -0.537 55.580 56.048 0.116 0.000 1.180 297 H CB 1.652 31.471 29.762 0.096 0.000 1.758 297 H HN 0.460 nan 8.280 nan 0.000 0.541 298 F N 2.496 122.320 119.950 -0.211 0.000 2.388 298 F HA 0.410 4.937 4.527 0.000 0.000 0.358 298 F C -0.028 175.787 175.800 0.025 0.000 1.122 298 F CA -0.426 57.567 58.000 -0.012 0.000 1.056 298 F CB 1.819 40.747 39.000 -0.121 0.000 1.155 298 F HN 0.356 nan 8.300 nan 0.000 0.461 299 S N 3.298 119.215 115.700 0.362 0.000 2.433 299 S HA 0.369 4.839 4.470 0.000 0.000 0.310 299 S C -0.572 174.124 174.600 0.160 0.000 1.097 299 S CA -0.927 57.460 58.200 0.312 0.000 1.103 299 S CB 0.871 64.314 63.200 0.405 0.000 0.992 299 S HN 0.354 nan 8.310 nan 0.000 0.469 300 E N 3.229 123.505 120.200 0.126 0.000 2.081 300 E HA 0.338 4.688 4.350 0.000 0.000 0.276 300 E C -0.497 176.120 176.600 0.028 0.000 0.950 300 E CA -0.261 56.179 56.400 0.066 0.000 0.776 300 E CB 1.070 30.806 29.700 0.061 0.000 1.094 300 E HN 0.497 nan 8.360 nan 0.000 0.402 301 L N 1.909 123.113 121.223 -0.032 0.000 2.375 301 L HA 0.479 4.819 4.340 0.000 0.000 0.268 301 L C 0.985 177.842 176.870 -0.022 0.000 1.058 301 L CA -0.425 54.389 54.840 -0.044 0.000 0.803 301 L CB 1.291 43.281 42.059 -0.116 0.000 1.212 301 L HN 0.540 nan 8.230 nan 0.000 0.451 302 T N -3.486 111.059 114.554 -0.015 0.000 2.742 302 T HA 0.245 4.595 4.350 0.000 0.000 0.282 302 T C 0.804 175.496 174.700 -0.013 0.000 1.025 302 T CA -0.457 61.638 62.100 -0.008 0.000 1.020 302 T CB 1.304 70.172 68.868 0.000 0.000 1.317 302 T HN 0.385 nan 8.240 nan 0.000 0.538 303 S N 0.679 116.373 115.700 -0.010 0.000 2.402 303 S HA -0.112 4.359 4.470 0.000 0.000 0.233 303 S C 2.120 176.711 174.600 -0.015 0.000 1.030 303 S CA 1.597 59.790 58.200 -0.013 0.000 1.003 303 S CB -0.778 62.416 63.200 -0.010 0.000 0.813 303 S HN 0.713 nan 8.310 nan 0.000 0.477 304 S N 1.321 117.014 115.700 -0.012 0.000 2.469 304 S HA -0.061 4.409 4.470 0.000 0.000 0.238 304 S C 1.073 175.663 174.600 -0.016 0.000 0.998 304 S CA 0.783 58.976 58.200 -0.013 0.000 0.957 304 S CB -0.196 62.999 63.200 -0.008 0.000 0.764 304 S HN 0.499 nan 8.310 nan 0.000 0.514 305 D N 0.790 121.180 120.400 -0.017 0.000 2.349 305 D HA 0.103 4.743 4.640 0.000 0.000 0.214 305 D C -0.141 176.147 176.300 -0.019 0.000 1.063 305 D CA 0.210 54.199 54.000 -0.017 0.000 0.847 305 D CB 0.374 41.162 40.800 -0.019 0.000 0.933 305 D HN 0.156 nan 8.370 nan 0.000 0.513 306 V N 2.363 122.263 119.914 -0.023 0.000 2.387 306 V HA 0.080 4.200 4.120 0.000 0.000 0.260 306 V C 0.302 176.376 176.094 -0.033 0.000 1.054 306 V CA -0.233 62.050 62.300 -0.027 0.000 0.967 306 V CB 1.214 33.021 31.823 -0.027 0.000 1.036 306 V HN -0.175 nan 8.190 nan 0.000 0.481 307 V N 7.032 126.924 119.914 -0.036 0.000 2.313 307 V HA 0.510 4.630 4.120 0.000 0.000 0.278 307 V C 0.248 176.312 176.094 -0.049 0.000 1.017 307 V CA -0.670 61.605 62.300 -0.042 0.000 0.823 307 V CB 0.954 32.755 31.823 -0.037 0.000 1.010 307 V HN 0.808 nan 8.190 nan 0.000 0.443 308 R N 1.574 122.047 120.500 -0.044 0.000 2.832 308 R HA 0.496 4.836 4.340 0.000 0.000 0.271 308 R C -0.025 176.269 176.300 -0.011 0.000 0.996 308 R CA -1.061 55.024 56.100 -0.024 0.000 0.977 308 R CB 1.231 31.521 30.300 -0.017 0.000 1.168 308 R HN 0.714 nan 8.270 nan 0.000 0.482 309 H N 2.602 121.638 119.070 -0.056 0.000 3.152 309 H HA -0.126 4.430 4.556 0.000 0.000 0.319 309 H C 0.704 175.999 175.328 -0.054 0.000 0.994 309 H CA 1.170 57.193 56.048 -0.041 0.000 1.370 309 H CB 0.980 30.725 29.762 -0.029 0.000 1.322 309 H HN 0.656 nan 8.280 nan 0.000 0.590 310 Q N 4.207 123.963 119.800 -0.074 0.000 2.364 310 Q HA -0.055 4.285 4.340 0.000 0.000 0.207 310 Q C 1.808 177.819 176.000 0.018 0.000 0.970 310 Q CA 0.902 56.659 55.803 -0.076 0.000 0.888 310 Q CB 0.051 28.713 28.738 -0.126 0.000 0.951 310 Q HN 0.673 nan 8.270 nan 0.000 0.469 311 L N 0.441 121.882 121.223 0.362 0.000 2.275 311 L HA -0.114 4.226 4.340 0.000 0.000 0.215 311 L C 2.112 179.060 176.870 0.130 0.000 1.119 311 L CA 0.431 55.432 54.840 0.268 0.000 0.790 311 L CB -0.057 42.108 42.059 0.176 0.000 0.919 311 L HN 0.210 nan 8.230 nan 0.000 0.443 312 V N -0.292 119.673 119.914 0.084 0.000 2.307 312 V HA -0.193 3.927 4.120 0.000 0.000 0.245 312 V C 2.613 178.714 176.094 0.011 0.000 1.045 312 V CA 1.938 64.255 62.300 0.028 0.000 1.024 312 V CB -1.145 30.684 31.823 0.010 0.000 0.651 312 V HN 0.561 nan 8.190 nan 0.000 0.449 313 G N -0.794 107.980 108.800 -0.044 0.000 2.446 313 G HA2 -0.286 3.675 3.960 0.000 0.000 0.217 313 G HA3 -0.286 3.675 3.960 0.000 0.000 0.217 313 G C 1.405 176.292 174.900 -0.022 0.000 1.168 313 G CA 1.034 46.086 45.100 -0.080 0.000 0.771 313 G HN 0.564 nan 8.290 nan 0.000 0.551 314 H N 0.354 119.456 119.070 0.053 0.000 2.387 314 H HA 0.037 4.593 4.556 0.000 0.000 0.299 314 H C 2.694 178.062 175.328 0.068 0.000 1.090 314 H CA 1.032 57.112 56.048 0.053 0.000 1.332 314 H CB -0.174 29.619 29.762 0.052 0.000 1.386 314 H HN 0.362 nan 8.280 nan 0.000 0.516 315 I N -0.231 120.457 120.570 0.196 0.000 2.286 315 I HA -0.188 3.983 4.170 0.000 0.000 0.245 315 I C 2.433 178.684 176.117 0.224 0.000 1.104 315 I CA 0.489 61.904 61.300 0.191 0.000 1.397 315 I CB -0.092 37.999 38.000 0.152 0.000 1.072 315 I HN -0.016 nan 8.210 nan 0.000 0.417 316 V N 0.911 120.905 119.914 0.133 0.000 2.343 316 V HA -0.300 3.820 4.120 0.000 0.000 0.247 316 V C 2.015 178.193 176.094 0.140 0.000 1.051 316 V CA 1.999 64.362 62.300 0.106 0.000 1.036 316 V CB -0.691 31.152 31.823 0.034 0.000 0.654 316 V HN 0.399 nan 8.190 nan 0.000 0.451 317 D N 0.575 121.046 120.400 0.119 0.000 2.117 317 D HA -0.129 4.511 4.640 0.000 0.000 0.197 317 D C 2.241 178.607 176.300 0.109 0.000 0.987 317 D CA 1.635 55.698 54.000 0.105 0.000 0.829 317 D CB -0.474 40.390 40.800 0.107 0.000 0.961 317 D HN 0.434 nan 8.370 nan 0.000 0.460 318 A N -0.077 122.816 122.820 0.123 0.000 1.940 318 A HA -0.233 4.087 4.320 0.000 0.000 0.219 318 A C 2.075 179.668 177.584 0.015 0.000 1.176 318 A CA 1.246 53.318 52.037 0.058 0.000 0.631 318 A CB -1.026 18.003 19.000 0.049 0.000 0.814 318 A HN 0.262 nan 8.150 nan 0.000 0.446 319 Y N 0.328 120.640 120.300 0.020 0.000 2.220 319 Y HA -0.034 4.516 4.550 0.000 0.000 0.291 319 Y C 1.542 177.449 175.900 0.012 0.000 1.129 319 Y CA 1.056 59.164 58.100 0.013 0.000 1.161 319 Y CB -0.224 38.243 38.460 0.012 0.000 0.997 319 Y HN 0.413 nan 8.280 nan 0.000 0.522 320 E N 0.000 120.294 120.200 0.157 0.000 2.725 320 E HA 0.000 4.350 4.350 0.000 0.000 0.291 320 E CA 0.000 56.454 56.400 0.090 0.000 0.976 320 E CB 0.000 29.742 29.700 0.071 0.000 0.812 320 E HN 0.000 nan 8.360 nan 0.000 0.440