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 3oxn_1_D DATA FIRST_RESID 111 DATA SEQUENCE PQQCDQTFTI ATTDYAXQTI LPFALPRIYQ EAPNVSFNFL PLQHDRLSDQ DATA SEQUENCE LTYEGADLAI CRPTGPVEPL RSEILGRVGV LCLLSKQHPL ANQEXSLDDY DATA SEQUENCE LSHPHAXIAI SDGVKALIEQ ALIDKPQRKX VLRAYHLEAA LAIVDTLPII DATA SEQUENCE ITVPADLAYL VAERYDLVVK PLPFQFTPFD YSXIWHARCE HSPAQEWLRS DATA SEQUENCE VVREECSRLI AK 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 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P C 0.000 177.121 177.300 -0.298 0.000 1.155 111 P CA 0.000 62.890 63.100 -0.351 0.000 0.800 111 P CB 0.000 31.531 31.700 -0.282 0.000 0.726 112 Q N -0.199 119.504 119.800 -0.161 0.000 2.398 112 Q HA -0.008 4.332 4.340 0.001 0.000 0.204 112 Q C 0.537 176.482 176.000 -0.091 0.000 0.932 112 Q CA 0.883 56.626 55.803 -0.099 0.000 0.916 112 Q CB 0.180 28.889 28.738 -0.049 0.000 1.024 112 Q HN 0.479 nan 8.270 nan 0.000 0.504 113 Q N 0.397 120.133 119.800 -0.107 0.000 2.444 113 Q HA 0.090 4.430 4.340 0.001 0.000 0.206 113 Q C 0.205 176.143 176.000 -0.102 0.000 0.948 113 Q CA 0.061 55.812 55.803 -0.086 0.000 0.946 113 Q CB 0.434 29.128 28.738 -0.074 0.000 1.027 113 Q HN 0.296 nan 8.270 nan 0.000 0.513 114 C N 2.055 121.269 119.300 -0.143 0.000 2.585 114 C HA 0.181 4.641 4.460 0.001 0.000 0.406 114 C C 0.576 175.500 174.990 -0.110 0.000 1.312 114 C CA -0.098 58.834 59.018 -0.144 0.000 1.924 114 C CB 0.017 27.634 27.740 -0.205 0.000 2.578 114 C HN 0.630 nan 8.230 nan 0.000 0.580 115 D N 2.654 122.979 120.400 -0.125 0.000 2.516 115 D HA 0.058 4.699 4.640 0.001 0.000 0.241 115 D C 0.308 176.497 176.300 -0.186 0.000 1.246 115 D CA -0.100 53.833 54.000 -0.111 0.000 0.808 115 D CB -0.458 40.294 40.800 -0.079 0.000 1.147 115 D HN 0.832 nan 8.370 nan 0.000 0.527 116 Q N 0.777 120.400 119.800 -0.295 0.000 2.471 116 Q HA 0.334 4.674 4.340 0.001 0.000 0.223 116 Q C -0.081 175.525 176.000 -0.656 0.000 1.045 116 Q CA -0.393 55.151 55.803 -0.431 0.000 0.956 116 Q CB 0.614 29.067 28.738 -0.475 0.000 1.249 116 Q HN 0.028 nan 8.270 nan 0.000 0.549 117 T N 0.130 114.326 114.554 -0.596 0.000 2.779 117 T HA 0.532 4.882 4.350 0.001 0.000 0.280 117 T C -0.988 173.311 174.700 -0.669 0.000 0.987 117 T CA -0.812 60.936 62.100 -0.587 0.000 0.966 117 T CB 0.177 68.880 68.868 -0.275 0.000 0.933 117 T HN 0.414 nan 8.240 nan 0.000 0.442 118 F N 2.292 121.997 119.950 -0.409 0.000 2.404 118 F HA 0.415 4.943 4.527 0.001 0.000 0.345 118 F C 1.190 176.870 175.800 -0.200 0.000 1.110 118 F CA -0.806 57.019 58.000 -0.290 0.000 1.130 118 F CB 1.421 40.210 39.000 -0.351 0.000 1.129 118 F HN 0.462 nan 8.300 nan 0.000 0.500 119 T N 5.442 120.023 114.554 0.045 0.000 2.753 119 T HA 0.431 4.781 4.350 0.001 0.000 0.297 119 T C -0.090 174.648 174.700 0.063 0.000 0.981 119 T CA -0.429 61.680 62.100 0.015 0.000 0.956 119 T CB 0.024 68.900 68.868 0.013 0.000 0.936 119 T HN 0.156 nan 8.240 nan 0.000 0.463 120 I N 2.872 123.458 120.570 0.027 0.000 2.359 120 I HA 0.547 4.717 4.170 0.001 0.000 0.294 120 I C 0.545 176.775 176.117 0.188 0.000 0.987 120 I CA -1.624 59.760 61.300 0.140 0.000 1.225 120 I CB 0.581 38.739 38.000 0.262 0.000 1.366 120 I HN 0.557 nan 8.210 nan 0.000 0.466 121 A N 5.655 128.566 122.820 0.152 0.000 2.260 121 A HA 0.741 5.061 4.320 0.001 0.000 0.308 121 A C 0.114 177.770 177.584 0.120 0.000 1.254 121 A CA -0.256 51.855 52.037 0.123 0.000 0.874 121 A CB 0.146 19.186 19.000 0.067 0.000 1.153 121 A HN 0.778 nan 8.150 nan 0.000 0.527 122 T N 1.271 115.902 114.554 0.129 0.000 2.893 122 T HA 0.649 4.999 4.350 0.001 0.000 0.291 122 T C 0.422 175.156 174.700 0.056 0.000 1.028 122 T CA -0.360 61.800 62.100 0.101 0.000 0.995 122 T CB 1.470 70.401 68.868 0.105 0.000 1.051 122 T HN 0.812 nan 8.240 nan 0.000 0.470 123 T N -0.876 113.731 114.554 0.087 0.000 2.788 123 T HA 0.255 4.606 4.350 0.001 0.000 0.287 123 T C 0.482 175.241 174.700 0.099 0.000 1.007 123 T CA -0.465 61.702 62.100 0.111 0.000 1.005 123 T CB 0.385 69.424 68.868 0.286 0.000 1.012 123 T HN 0.479 nan 8.240 nan 0.000 0.530 124 D N -0.763 119.682 120.400 0.074 0.000 2.178 124 D HA -0.025 4.615 4.640 0.001 0.000 0.202 124 D C 1.462 177.820 176.300 0.097 0.000 0.974 124 D CA 0.907 54.929 54.000 0.035 0.000 0.841 124 D CB -0.357 40.444 40.800 0.001 0.000 0.953 124 D HN 0.657 nan 8.370 nan 0.000 0.478 125 Y N 1.827 122.188 120.300 0.100 0.000 2.145 125 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 125 Y C 1.149 177.059 175.900 0.017 0.000 1.145 125 Y CA 0.914 59.047 58.100 0.054 0.000 1.148 125 Y CB -0.640 37.853 38.460 0.056 0.000 0.981 125 Y HN -0.070 nan 8.280 nan 0.000 0.507 129 T N -1.508 112.886 114.554 -0.267 0.000 3.311 129 T HA 0.286 4.636 4.350 0.001 0.000 0.239 129 T C 1.770 176.346 174.700 -0.206 0.000 0.976 129 T CA 0.206 62.154 62.100 -0.253 0.000 1.283 129 T CB -0.259 68.373 68.868 -0.393 0.000 1.113 129 T HN 0.042 nan 8.240 nan 0.000 0.392 130 I N 1.895 122.286 120.570 -0.297 0.000 2.072 130 I HA -0.102 4.069 4.170 0.001 0.000 0.235 130 I C 2.570 178.648 176.117 -0.064 0.000 1.058 130 I CA 0.946 62.153 61.300 -0.154 0.000 1.320 130 I CB -0.595 37.326 38.000 -0.131 0.000 1.047 130 I HN 0.109 nan 8.210 nan 0.000 0.397 131 L N 0.666 121.802 121.223 -0.145 0.000 1.991 131 L HA -0.197 4.144 4.340 0.001 0.000 0.221 131 L C 0.114 176.891 176.870 -0.154 0.000 1.079 131 L CA 2.753 57.473 54.840 -0.199 0.000 0.778 131 L CB -3.062 38.723 42.059 -0.456 0.000 0.893 131 L HN 0.182 nan 8.230 nan 0.000 0.437 132 P HA -0.192 nan 4.420 nan 0.000 0.218 132 P C 1.860 179.163 177.300 0.005 0.000 1.149 132 P CA 1.116 64.172 63.100 -0.073 0.000 0.817 132 P CB -0.158 31.506 31.700 -0.060 0.000 0.785 133 F N 0.869 120.756 119.950 -0.106 0.000 2.134 133 F HA -0.117 4.410 4.527 0.000 0.000 0.299 133 F C 2.202 177.959 175.800 -0.072 0.000 1.097 133 F CA 1.525 59.480 58.000 -0.076 0.000 1.264 133 F CB -0.720 38.234 39.000 -0.077 0.000 1.001 133 F HN -0.133 nan 8.300 nan 0.000 0.479 134 A N 0.148 122.995 122.820 0.045 0.000 1.968 134 A HA -0.071 4.250 4.320 0.001 0.000 0.217 134 A C 2.258 179.771 177.584 -0.119 0.000 1.169 134 A CA 1.322 53.326 52.037 -0.055 0.000 0.638 134 A CB -1.022 17.943 19.000 -0.058 0.000 0.812 134 A HN 0.481 nan 8.150 nan 0.000 0.446 135 L N -0.457 120.710 121.223 -0.093 0.000 2.017 135 L HA -0.121 4.220 4.340 0.001 0.000 0.208 135 L C -0.450 176.469 176.870 0.081 0.000 1.073 135 L CA 1.493 56.316 54.840 -0.028 0.000 0.745 135 L CB -1.310 40.780 42.059 0.052 0.000 0.894 135 L HN 0.229 nan 8.230 nan 0.000 0.432 136 P HA -0.195 nan 4.420 nan 0.000 0.216 136 P C 1.228 178.560 177.300 0.054 0.000 1.153 136 P CA 1.370 64.497 63.100 0.046 0.000 0.858 136 P CB -0.124 31.543 31.700 -0.056 0.000 0.789 137 R N -1.071 119.415 120.500 -0.023 0.000 2.148 137 R HA 0.008 4.349 4.340 0.001 0.000 0.223 137 R C 2.116 178.448 176.300 0.054 0.000 1.088 137 R CA 0.941 57.039 56.100 -0.003 0.000 0.985 137 R CB -1.300 28.963 30.300 -0.062 0.000 0.880 137 R HN 0.265 nan 8.270 nan 0.000 0.451 138 I N 0.153 120.731 120.570 0.015 0.000 2.202 138 I HA -0.246 3.924 4.170 0.001 0.000 0.242 138 I C 2.114 178.309 176.117 0.130 0.000 1.091 138 I CA 1.381 62.709 61.300 0.047 0.000 1.368 138 I CB -1.193 36.731 38.000 -0.126 0.000 1.058 138 I HN 0.022 nan 8.210 nan 0.000 0.410 139 Y N 0.994 121.425 120.300 0.219 0.000 2.314 139 Y HA -0.215 4.335 4.550 0.000 0.000 0.293 139 Y C 2.778 178.760 175.900 0.138 0.000 1.129 139 Y CA 1.288 59.508 58.100 0.200 0.000 1.201 139 Y CB -0.641 37.913 38.460 0.156 0.000 0.999 139 Y HN 0.208 nan 8.280 nan 0.000 0.541 140 Q N 1.031 120.971 119.800 0.234 0.000 2.002 140 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 140 Q C 1.877 177.959 176.000 0.136 0.000 0.988 140 Q CA 2.329 58.221 55.803 0.148 0.000 0.843 140 Q CB -0.330 28.466 28.738 0.096 0.000 0.908 140 Q HN 0.521 nan 8.270 nan 0.000 0.420 141 E N -0.827 119.470 120.200 0.163 0.000 2.106 141 E HA -0.017 4.334 4.350 0.001 0.000 0.192 141 E C -0.141 176.511 176.600 0.086 0.000 0.984 141 E CA 0.843 57.337 56.400 0.156 0.000 0.806 141 E CB 0.029 29.906 29.700 0.295 0.000 0.750 141 E HN 0.345 nan 8.360 nan 0.000 0.458 142 A N 1.281 124.182 122.820 0.134 0.000 2.938 142 A HA 0.312 4.632 4.320 0.001 0.000 0.344 142 A C -2.195 175.482 177.584 0.155 0.000 1.142 142 A CA -1.264 50.791 52.037 0.031 0.000 0.841 142 A CB 0.435 19.384 19.000 -0.085 0.000 1.083 142 A HN -0.088 nan 8.150 nan 0.000 0.479 143 P HA -0.083 nan 4.420 nan 0.000 0.228 143 P C 0.502 177.938 177.300 0.227 0.000 1.151 143 P CA 1.319 64.548 63.100 0.215 0.000 0.770 143 P CB 0.051 31.820 31.700 0.115 0.000 0.786 144 N N -1.504 117.286 118.700 0.149 0.000 2.184 144 N HA 0.071 4.812 4.740 0.001 0.000 0.206 144 N C -0.242 175.329 175.510 0.102 0.000 1.151 144 N CA -0.205 52.907 53.050 0.103 0.000 0.878 144 N CB 0.462 38.964 38.487 0.024 0.000 1.014 144 N HN -0.005 nan 8.380 nan 0.000 0.512 145 V N -0.666 119.342 119.914 0.157 0.000 2.461 145 V HA 0.476 4.596 4.120 0.001 0.000 0.275 145 V C 0.186 176.361 176.094 0.135 0.000 1.047 145 V CA -0.687 61.653 62.300 0.066 0.000 0.955 145 V CB 1.352 33.264 31.823 0.148 0.000 0.988 145 V HN -0.083 nan 8.190 nan 0.000 0.471 146 S N 4.661 120.336 115.700 -0.042 0.000 2.585 146 S HA 0.762 5.232 4.470 0.001 0.000 0.277 146 S C -0.670 173.832 174.600 -0.163 0.000 1.241 146 S CA -0.139 58.089 58.200 0.047 0.000 1.041 146 S CB 0.887 64.085 63.200 -0.004 0.000 0.987 146 S HN 0.638 nan 8.310 nan 0.000 0.512 147 F N 1.864 121.890 119.950 0.126 0.000 2.522 147 F HA 0.484 5.012 4.527 0.000 0.000 0.324 147 F C 0.368 176.068 175.800 -0.167 0.000 1.077 147 F CA -0.871 57.080 58.000 -0.082 0.000 0.944 147 F CB 1.531 40.404 39.000 -0.212 0.000 1.175 147 F HN 0.408 nan 8.300 nan 0.000 0.468 148 N N 2.412 121.044 118.700 -0.113 0.000 2.531 148 N HA 0.336 5.077 4.740 0.001 0.000 0.268 148 N C -1.809 173.618 175.510 -0.138 0.000 1.023 148 N CA -0.417 52.592 53.050 -0.068 0.000 0.896 148 N CB 0.353 38.831 38.487 -0.016 0.000 1.233 148 N HN 0.284 nan 8.380 nan 0.000 0.512 149 F N 4.166 124.213 119.950 0.162 0.000 2.335 149 F HA 0.350 4.877 4.527 0.000 0.000 0.365 149 F C -0.098 175.754 175.800 0.086 0.000 1.122 149 F CA -0.890 57.182 58.000 0.121 0.000 1.151 149 F CB 0.354 39.412 39.000 0.097 0.000 1.282 149 F HN 0.300 nan 8.300 nan 0.000 0.513 150 L N 3.134 124.489 121.223 0.221 0.000 2.344 150 L HA 0.742 5.082 4.340 0.001 0.000 0.272 150 L C -2.627 174.318 176.870 0.125 0.000 1.035 150 L CA -2.682 52.247 54.840 0.148 0.000 0.807 150 L CB -0.077 42.041 42.059 0.099 0.000 1.237 150 L HN 0.133 nan 8.230 nan 0.000 0.442 151 P HA 0.019 nan 4.420 nan 0.000 0.263 151 P C -0.494 176.820 177.300 0.023 0.000 1.195 151 P CA 0.018 63.144 63.100 0.044 0.000 0.762 151 P CB 0.782 32.497 31.700 0.026 0.000 0.799 152 L N 4.153 125.373 121.223 -0.004 0.000 2.410 152 L HA 0.070 4.410 4.340 0.001 0.000 0.273 152 L C 0.418 177.246 176.870 -0.069 0.000 1.144 152 L CA 0.022 54.829 54.840 -0.054 0.000 0.863 152 L CB 0.150 42.134 42.059 -0.124 0.000 1.140 152 L HN 0.332 nan 8.230 nan 0.000 0.463 153 Q N 4.074 123.850 119.800 -0.039 0.000 2.390 153 Q HA 0.125 4.465 4.340 0.001 0.000 0.249 153 Q C 0.540 176.541 176.000 0.002 0.000 0.996 153 Q CA -0.431 55.372 55.803 -0.000 0.000 0.899 153 Q CB 0.935 29.688 28.738 0.025 0.000 1.216 153 Q HN 0.613 nan 8.270 nan 0.000 0.465 154 H N 1.974 121.053 119.070 0.015 0.000 2.457 154 H HA -0.134 4.423 4.556 0.001 0.000 0.297 154 H C 0.193 175.528 175.328 0.012 0.000 1.092 154 H CA 1.591 57.646 56.048 0.013 0.000 1.309 154 H CB 0.555 30.326 29.762 0.015 0.000 1.382 154 H HN 0.661 nan 8.280 nan 0.000 0.535 155 D N -0.694 119.785 120.400 0.131 0.000 2.346 155 D HA -0.004 4.636 4.640 0.001 0.000 0.206 155 D C 0.966 177.301 176.300 0.060 0.000 1.001 155 D CA 0.294 54.346 54.000 0.086 0.000 0.871 155 D CB 0.226 41.068 40.800 0.070 0.000 0.943 155 D HN 0.391 nan 8.370 nan 0.000 0.518 156 R N 0.720 121.252 120.500 0.052 0.000 2.865 156 R HA 0.306 4.647 4.340 0.001 0.000 0.370 156 R C 0.713 177.035 176.300 0.036 0.000 1.168 156 R CA -0.243 55.886 56.100 0.049 0.000 1.058 156 R CB 0.135 30.467 30.300 0.053 0.000 1.419 156 R HN 0.007 nan 8.270 nan 0.000 0.580 157 L N 0.656 121.891 121.223 0.020 0.000 2.056 157 L HA -0.057 4.283 4.340 0.001 0.000 0.207 157 L C 2.166 179.038 176.870 0.005 0.000 1.078 157 L CA 1.940 56.777 54.840 -0.005 0.000 0.749 157 L CB -0.355 41.690 42.059 -0.023 0.000 0.901 157 L HN 0.315 nan 8.230 nan 0.000 0.433 158 S N -1.385 114.319 115.700 0.008 0.000 2.436 158 S HA -0.116 4.355 4.470 0.001 0.000 0.228 158 S C 1.613 176.225 174.600 0.019 0.000 1.014 158 S CA 1.008 59.206 58.200 -0.003 0.000 0.950 158 S CB -0.384 62.805 63.200 -0.018 0.000 0.784 158 S HN 0.578 nan 8.310 nan 0.000 0.504 159 D N 0.786 121.221 120.400 0.059 0.000 2.162 159 D HA -0.040 4.600 4.640 0.001 0.000 0.203 159 D C 2.045 178.405 176.300 0.101 0.000 0.967 159 D CA 0.668 54.742 54.000 0.122 0.000 0.840 159 D CB -0.176 40.734 40.800 0.184 0.000 0.972 159 D HN 0.532 nan 8.370 nan 0.000 0.482 160 Q N 0.477 120.320 119.800 0.072 0.000 2.077 160 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 160 Q C 2.464 178.493 176.000 0.049 0.000 0.989 160 Q CA 1.008 56.848 55.803 0.062 0.000 0.853 160 Q CB -0.055 28.710 28.738 0.045 0.000 0.907 160 Q HN 0.298 nan 8.270 nan 0.000 0.418 161 L N -0.473 120.776 121.223 0.043 0.000 2.217 161 L HA -0.121 4.220 4.340 0.001 0.000 0.211 161 L C 2.243 179.125 176.870 0.021 0.000 1.107 161 L CA 0.866 55.744 54.840 0.063 0.000 0.783 161 L CB -0.274 41.842 42.059 0.095 0.000 0.919 161 L HN 0.238 nan 8.230 nan 0.000 0.442 162 T N -1.540 112.975 114.554 -0.065 0.000 2.755 162 T HA -0.076 4.274 4.350 0.001 0.000 0.251 162 T C 1.428 175.869 174.700 -0.433 0.000 1.044 162 T CA 1.330 63.225 62.100 -0.341 0.000 1.154 162 T CB -0.154 68.338 68.868 -0.627 0.000 0.866 162 T HN 0.183 nan 8.240 nan 0.000 0.416 163 Y N 0.678 120.993 120.300 0.026 0.000 2.558 163 Y HA 0.387 4.937 4.550 0.001 0.000 0.273 163 Y C 2.115 178.021 175.900 0.010 0.000 1.100 163 Y CA -0.149 57.957 58.100 0.009 0.000 1.276 163 Y CB 0.051 38.519 38.460 0.013 0.000 1.196 163 Y HN 0.181 nan 8.280 nan 0.000 0.527 164 E N 0.072 120.364 120.200 0.153 0.000 2.494 164 E HA 0.168 4.518 4.350 0.001 0.000 0.193 164 E C 1.176 177.814 176.600 0.064 0.000 1.074 164 E CA 0.527 56.989 56.400 0.103 0.000 0.867 164 E CB -0.100 29.656 29.700 0.094 0.000 0.924 164 E HN 0.573 nan 8.360 nan 0.000 0.502 165 G N 0.708 109.536 108.800 0.047 0.000 2.141 165 G HA2 -0.273 3.687 3.960 0.001 0.000 0.231 165 G HA3 -0.273 3.687 3.960 0.001 0.000 0.231 165 G C 0.191 175.110 174.900 0.030 0.000 0.984 165 G CA -0.061 45.056 45.100 0.028 0.000 0.660 165 G HN 0.401 nan 8.290 nan 0.000 0.525 166 A N 0.175 123.022 122.820 0.044 0.000 2.276 166 A HA 0.639 4.959 4.320 0.001 0.000 0.300 166 A C 0.930 178.563 177.584 0.080 0.000 1.235 166 A CA 0.293 52.367 52.037 0.062 0.000 0.867 166 A CB 0.492 19.533 19.000 0.069 0.000 1.137 166 A HN 0.116 nan 8.150 nan 0.000 0.527 167 D N 0.679 121.136 120.400 0.094 0.000 2.333 167 D HA 0.165 4.805 4.640 0.001 0.000 0.208 167 D C -0.168 176.222 176.300 0.149 0.000 0.984 167 D CA 0.989 55.061 54.000 0.120 0.000 0.873 167 D CB 0.318 41.200 40.800 0.136 0.000 0.935 167 D HN 0.381 nan 8.370 nan 0.000 0.521 168 L N -0.343 120.966 121.223 0.142 0.000 2.591 168 L HA 0.561 4.902 4.340 0.001 0.000 0.257 168 L C -2.067 174.886 176.870 0.140 0.000 0.935 168 L CA -0.727 54.209 54.840 0.160 0.000 0.873 168 L CB 1.942 44.058 42.059 0.095 0.000 1.397 168 L HN -0.163 nan 8.230 nan 0.000 0.414 169 A N 5.204 128.108 122.820 0.139 0.000 2.365 169 A HA 0.886 5.206 4.320 0.001 0.000 0.318 169 A C -1.128 176.496 177.584 0.066 0.000 1.091 169 A CA -0.450 51.636 52.037 0.082 0.000 0.763 169 A CB 1.151 20.172 19.000 0.035 0.000 1.248 169 A HN 0.605 nan 8.150 nan 0.000 0.442 170 I N 2.792 123.386 120.570 0.041 0.000 2.466 170 I HA 0.395 4.565 4.170 0.001 0.000 0.279 170 I C -0.037 176.024 176.117 -0.093 0.000 1.033 170 I CA -0.310 61.000 61.300 0.017 0.000 1.123 170 I CB 0.818 38.877 38.000 0.098 0.000 1.237 170 I HN 1.001 nan 8.210 nan 0.000 0.460 171 C N 3.926 123.028 119.300 -0.329 0.000 3.127 171 C HA 0.617 5.077 4.460 0.001 0.000 0.370 171 C C -0.782 173.705 174.990 -0.838 0.000 3.214 171 C CA -0.904 57.762 59.018 -0.587 0.000 1.228 171 C CB 2.230 29.812 27.740 -0.263 0.000 3.625 171 C HN 0.840 nan 8.230 nan 0.000 0.433 172 R N 1.409 121.733 120.500 -0.292 0.000 2.487 172 R HA 0.484 4.824 4.340 0.001 0.000 0.288 172 R C -2.990 173.387 176.300 0.129 0.000 1.394 172 R CA -0.912 55.156 56.100 -0.055 0.000 1.155 172 R CB 1.026 31.414 30.300 0.147 0.000 1.156 172 R HN 0.616 nan 8.270 nan 0.000 0.553 173 P HA -0.030 nan 4.420 nan 0.000 0.264 173 P C 0.630 177.966 177.300 0.059 0.000 1.183 173 P CA 0.337 63.501 63.100 0.107 0.000 0.763 173 P CB 1.009 32.724 31.700 0.025 0.000 0.807 174 T N 0.088 114.672 114.554 0.049 0.000 3.215 174 T HA 0.307 4.657 4.350 0.001 0.000 0.254 174 T C 0.810 175.504 174.700 -0.011 0.000 1.149 174 T CA 0.475 62.556 62.100 -0.032 0.000 1.042 174 T CB -0.585 68.236 68.868 -0.080 0.000 0.966 174 T HN 0.538 nan 8.240 nan 0.000 0.534 175 G N 1.304 110.106 108.800 0.004 0.000 2.494 175 G HA2 0.553 4.514 3.960 0.001 0.000 0.308 175 G HA3 0.553 4.514 3.960 0.001 0.000 0.308 175 G C -3.041 171.852 174.900 -0.013 0.000 1.263 175 G CA -0.965 44.131 45.100 -0.006 0.000 0.840 175 G HN 0.177 nan 8.290 nan 0.000 0.479 176 P HA 0.350 nan 4.420 nan 0.000 0.274 176 P C 0.550 177.823 177.300 -0.046 0.000 1.237 176 P CA 0.109 63.187 63.100 -0.037 0.000 0.793 176 P CB 1.714 33.392 31.700 -0.037 0.000 0.977 177 V N -3.213 116.658 119.914 -0.073 0.000 3.411 177 V HA 0.215 4.336 4.120 0.001 0.000 0.287 177 V C 0.365 176.381 176.094 -0.131 0.000 1.543 177 V CA -0.203 62.040 62.300 -0.094 0.000 1.028 177 V CB -0.993 30.764 31.823 -0.110 0.000 0.840 177 V HN 0.251 nan 8.190 nan 0.000 0.435 178 E N 3.911 124.035 120.200 -0.127 0.000 2.568 178 E HA 0.097 4.447 4.350 0.001 0.000 0.262 178 E C -1.415 175.111 176.600 -0.124 0.000 0.961 178 E CA 0.037 56.354 56.400 -0.138 0.000 0.945 178 E CB 0.368 30.005 29.700 -0.105 0.000 0.924 178 E HN 0.403 nan 8.360 nan 0.000 0.467 179 P HA 0.027 nan 4.420 nan 0.000 0.253 179 P C -0.644 176.484 177.300 -0.287 0.000 1.260 179 P CA 0.070 63.056 63.100 -0.190 0.000 0.800 179 P CB 0.321 31.920 31.700 -0.169 0.000 1.162 180 L N 0.985 122.027 121.223 -0.302 0.000 2.410 180 L HA 0.126 4.467 4.340 0.001 0.000 0.273 180 L C 1.303 177.891 176.870 -0.470 0.000 1.144 180 L CA 0.280 54.889 54.840 -0.384 0.000 0.863 180 L CB -0.275 41.610 42.059 -0.290 0.000 1.140 180 L HN -0.106 nan 8.230 nan 0.000 0.463 181 R N 1.590 121.669 120.500 -0.702 0.000 2.643 181 R HA 0.437 4.777 4.340 0.001 0.000 0.270 181 R C 0.129 175.688 176.300 -1.235 0.000 1.061 181 R CA 0.077 55.613 56.100 -0.940 0.000 1.107 181 R CB 1.022 30.663 30.300 -1.098 0.000 0.999 181 R HN 0.888 nan 8.270 nan 0.000 0.460 182 S N 0.441 115.612 115.700 -0.882 0.000 2.671 182 S HA 0.498 4.968 4.470 0.001 0.000 0.277 182 S C -1.259 173.213 174.600 -0.214 0.000 1.165 182 S CA -0.912 56.949 58.200 -0.565 0.000 0.822 182 S CB 2.681 65.712 63.200 -0.282 0.000 1.150 182 S HN 0.681 nan 8.310 nan 0.000 0.479 183 E N 0.543 120.760 120.200 0.029 0.000 2.451 183 E HA 0.378 4.729 4.350 0.001 0.000 0.295 183 E C -1.582 175.085 176.600 0.112 0.000 0.966 183 E CA -0.753 55.728 56.400 0.135 0.000 0.808 183 E CB 1.244 31.134 29.700 0.316 0.000 1.242 183 E HN 0.735 nan 8.360 nan 0.000 0.412 184 I N 5.253 125.872 120.570 0.082 0.000 2.618 184 I HA -0.002 4.168 4.170 0.001 0.000 0.284 184 I C 1.199 177.374 176.117 0.097 0.000 1.146 184 I CA 0.145 61.497 61.300 0.086 0.000 1.425 184 I CB 0.632 38.673 38.000 0.069 0.000 1.383 184 I HN 0.683 nan 8.210 nan 0.000 0.562 185 L N 5.528 126.823 121.223 0.120 0.000 2.307 185 L HA 0.316 4.656 4.340 0.001 0.000 0.211 185 L C 1.015 177.937 176.870 0.087 0.000 1.099 185 L CA 0.364 55.270 54.840 0.110 0.000 0.816 185 L CB -0.259 41.892 42.059 0.153 0.000 0.952 185 L HN 0.910 nan 8.230 nan 0.000 0.455 186 G N -0.270 108.587 108.800 0.096 0.000 2.359 186 G HA2 0.124 4.084 3.960 0.001 0.000 0.293 186 G HA3 0.124 4.084 3.960 0.001 0.000 0.293 186 G C -1.439 173.482 174.900 0.036 0.000 1.300 186 G CA -1.044 44.085 45.100 0.049 0.000 0.888 186 G HN -0.042 nan 8.290 nan 0.000 0.541 187 R N -0.092 120.386 120.500 -0.036 0.000 2.246 187 R HA 0.560 4.900 4.340 0.001 0.000 0.332 187 R C -0.228 175.927 176.300 -0.241 0.000 0.974 187 R CA -0.607 55.419 56.100 -0.123 0.000 0.837 187 R CB 1.922 32.155 30.300 -0.112 0.000 1.145 187 R HN 0.337 nan 8.270 nan 0.000 0.467 188 V N 2.651 122.281 119.914 -0.474 0.000 2.583 188 V HA 0.391 4.511 4.120 0.001 0.000 0.287 188 V C 0.979 176.586 176.094 -0.812 0.000 1.051 188 V CA -0.256 61.640 62.300 -0.673 0.000 1.010 188 V CB 1.442 32.719 31.823 -0.911 0.000 0.988 188 V HN 0.940 nan 8.190 nan 0.000 0.478 189 G N 2.935 111.484 108.800 -0.417 0.000 2.601 189 G HA2 0.642 4.603 3.960 0.001 0.000 0.317 189 G HA3 0.642 4.603 3.960 0.001 0.000 0.317 189 G C -1.244 173.579 174.900 -0.129 0.000 1.246 189 G CA -0.596 44.379 45.100 -0.208 0.000 1.012 189 G HN 0.548 nan 8.290 nan 0.000 0.494 190 V N 0.181 120.076 119.914 -0.031 0.000 2.540 190 V HA 0.595 4.716 4.120 0.001 0.000 0.302 190 V C -0.790 175.190 176.094 -0.190 0.000 1.035 190 V CA -0.535 61.687 62.300 -0.130 0.000 0.873 190 V CB 1.550 33.218 31.823 -0.258 0.000 0.992 190 V HN 0.534 nan 8.190 nan 0.000 0.428 191 L N 3.902 125.014 121.223 -0.186 0.000 2.283 191 L HA 0.735 5.075 4.340 0.001 0.000 0.259 191 L C -0.606 176.192 176.870 -0.120 0.000 1.027 191 L CA -0.180 54.553 54.840 -0.179 0.000 0.828 191 L CB 2.187 44.092 42.059 -0.256 0.000 1.380 191 L HN 0.700 nan 8.230 nan 0.000 0.425 192 C N 1.448 120.699 119.300 -0.081 0.000 2.456 192 C HA 0.742 5.202 4.460 0.001 0.000 0.325 192 C C -0.754 174.199 174.990 -0.061 0.000 1.217 192 C CA -0.821 58.183 59.018 -0.024 0.000 1.687 192 C CB 1.235 29.014 27.740 0.064 0.000 2.270 192 C HN 0.420 nan 8.230 nan 0.000 0.499 193 L N 3.549 124.731 121.223 -0.069 0.000 2.333 193 L HA 0.687 5.028 4.340 0.001 0.000 0.280 193 L C -0.406 176.393 176.870 -0.118 0.000 1.004 193 L CA -0.022 54.772 54.840 -0.076 0.000 0.820 193 L CB 1.259 43.283 42.059 -0.058 0.000 1.247 193 L HN 0.530 nan 8.230 nan 0.000 0.416 194 L N 1.529 122.678 121.223 -0.123 0.000 2.362 194 L HA 0.546 4.886 4.340 0.001 0.000 0.271 194 L C 0.424 177.253 176.870 -0.068 0.000 1.002 194 L CA -0.735 53.992 54.840 -0.187 0.000 0.818 194 L CB 2.133 44.028 42.059 -0.274 0.000 1.298 194 L HN 0.621 nan 8.230 nan 0.000 0.420 195 S N 1.181 116.864 115.700 -0.027 0.000 2.560 195 S HA 0.042 4.512 4.470 0.001 0.000 0.284 195 S C 1.026 175.653 174.600 0.045 0.000 1.327 195 S CA -0.118 58.097 58.200 0.024 0.000 1.055 195 S CB 0.665 63.890 63.200 0.042 0.000 0.868 195 S HN 0.680 nan 8.310 nan 0.000 0.506 196 K N 2.263 122.686 120.400 0.039 0.000 2.360 196 K HA -0.095 4.225 4.320 0.001 0.000 0.201 196 K C 1.505 178.130 176.600 0.042 0.000 1.046 196 K CA 1.253 57.563 56.287 0.038 0.000 0.945 196 K CB -0.049 32.471 32.500 0.033 0.000 0.750 196 K HN 0.617 nan 8.250 nan 0.000 0.464 197 Q N -0.560 119.266 119.800 0.042 0.000 2.280 197 Q HA 0.038 4.378 4.340 0.001 0.000 0.201 197 Q C -0.222 175.790 176.000 0.020 0.000 0.890 197 Q CA -0.041 55.777 55.803 0.024 0.000 0.947 197 Q CB 0.354 29.097 28.738 0.009 0.000 1.081 197 Q HN 0.236 nan 8.270 nan 0.000 0.502 198 H N 0.466 119.505 119.070 -0.051 0.000 2.815 198 H HA -0.001 4.555 4.556 0.000 0.000 0.350 198 H C -1.672 173.612 175.328 -0.072 0.000 1.080 198 H CA -1.370 54.625 56.048 -0.088 0.000 1.433 198 H CB 1.306 30.995 29.762 -0.122 0.000 1.432 198 H HN -0.024 nan 8.280 nan 0.000 0.592 199 P HA -0.187 nan 4.420 nan 0.000 0.216 199 P C 1.534 178.859 177.300 0.041 0.000 1.154 199 P CA 1.347 64.370 63.100 -0.128 0.000 0.865 199 P CB 0.185 31.772 31.700 -0.188 0.000 0.789 200 L N -1.988 119.371 121.223 0.225 0.000 2.492 200 L HA 0.091 4.432 4.340 0.001 0.000 0.223 200 L C 2.332 179.270 176.870 0.113 0.000 1.132 200 L CA 0.464 55.416 54.840 0.187 0.000 0.850 200 L CB -0.856 41.313 42.059 0.184 0.000 0.966 200 L HN -0.088 nan 8.230 nan 0.000 0.454 201 A N 0.814 123.708 122.820 0.124 0.000 2.023 201 A HA -0.284 4.036 4.320 0.001 0.000 0.223 201 A C 1.994 179.602 177.584 0.041 0.000 1.180 201 A CA 2.354 54.427 52.037 0.060 0.000 0.659 201 A CB -0.420 18.620 19.000 0.066 0.000 0.817 201 A HN 0.495 nan 8.150 nan 0.000 0.466 202 N N -0.953 117.774 118.700 0.045 0.000 2.428 202 N HA 0.024 4.764 4.740 0.001 0.000 0.181 202 N C 1.306 176.837 175.510 0.034 0.000 1.028 202 N CA 0.955 54.026 53.050 0.034 0.000 0.877 202 N CB -0.300 38.205 38.487 0.030 0.000 1.064 202 N HN 0.890 nan 8.380 nan 0.000 0.434 203 Q N 0.716 120.542 119.800 0.042 0.000 2.177 203 Q HA 0.247 4.588 4.340 0.001 0.000 0.183 203 Q C -0.476 175.550 176.000 0.044 0.000 1.040 203 Q CA -0.380 55.448 55.803 0.042 0.000 1.089 203 Q CB 0.802 29.569 28.738 0.048 0.000 1.130 203 Q HN -0.091 nan 8.270 nan 0.000 0.575 207 L N 1.485 122.789 121.223 0.134 0.000 2.189 207 L HA 0.019 4.359 4.340 0.001 0.000 0.214 207 L C 1.386 178.363 176.870 0.179 0.000 1.097 207 L CA 2.433 57.369 54.840 0.160 0.000 0.764 207 L CB -1.038 41.082 42.059 0.102 0.000 0.900 207 L HN 0.834 nan 8.230 nan 0.000 0.436 208 D N -0.998 119.482 120.400 0.133 0.000 2.194 208 D HA -0.128 4.512 4.640 0.001 0.000 0.204 208 D C 1.707 178.085 176.300 0.130 0.000 0.964 208 D CA 1.070 55.134 54.000 0.107 0.000 0.846 208 D CB -0.090 40.751 40.800 0.068 0.000 0.962 208 D HN 0.375 nan 8.370 nan 0.000 0.490 209 D N 0.071 120.573 120.400 0.169 0.000 2.087 209 D HA -0.208 4.432 4.640 0.001 0.000 0.192 209 D C 1.859 178.335 176.300 0.294 0.000 0.993 209 D CA 0.910 55.045 54.000 0.225 0.000 0.828 209 D CB -0.674 40.267 40.800 0.235 0.000 0.968 209 D HN 0.244 nan 8.370 nan 0.000 0.448 210 Y N 0.921 121.333 120.300 0.186 0.000 2.102 210 Y HA -0.262 4.289 4.550 0.000 0.000 0.280 210 Y C 2.145 178.212 175.900 0.278 0.000 1.178 210 Y CA 1.333 59.579 58.100 0.243 0.000 1.146 210 Y CB -0.141 38.475 38.460 0.260 0.000 0.968 210 Y HN -0.078 nan 8.280 nan 0.000 0.504 211 L N -0.806 120.618 121.223 0.335 0.000 2.240 211 L HA -0.101 4.239 4.340 0.001 0.000 0.211 211 L C 2.243 179.167 176.870 0.089 0.000 1.106 211 L CA 1.595 56.568 54.840 0.222 0.000 0.793 211 L CB -0.918 41.229 42.059 0.147 0.000 0.927 211 L HN 0.132 nan 8.230 nan 0.000 0.446 212 S N -2.150 113.558 115.700 0.013 0.000 2.562 212 S HA 0.075 4.545 4.470 0.001 0.000 0.221 212 S C 0.570 175.007 174.600 -0.272 0.000 0.975 212 S CA 0.012 58.133 58.200 -0.131 0.000 0.918 212 S CB -0.228 62.856 63.200 -0.193 0.000 0.772 212 S HN 0.356 nan 8.310 nan 0.000 0.531 213 H N 1.205 120.212 119.070 -0.105 0.000 2.573 213 H HA 0.407 4.963 4.556 0.000 0.000 0.351 213 H C -2.789 172.325 175.328 -0.356 0.000 1.163 213 H CA -2.215 53.717 56.048 -0.193 0.000 1.205 213 H CB 0.969 30.633 29.762 -0.163 0.000 1.605 213 H HN -0.010 nan 8.280 nan 0.000 0.525 214 P HA 0.108 nan 4.420 nan 0.000 0.272 214 P C -0.751 176.326 177.300 -0.371 0.000 1.223 214 P CA 0.149 63.157 63.100 -0.152 0.000 0.784 214 P CB 0.618 32.286 31.700 -0.054 0.000 0.923 215 H N -0.271 118.745 119.070 -0.089 0.000 2.529 215 H HA 0.666 5.222 4.556 0.000 0.000 0.348 215 H C -0.062 175.212 175.328 -0.090 0.000 1.079 215 H CA -0.593 55.377 56.048 -0.129 0.000 1.198 215 H CB 1.524 31.183 29.762 -0.171 0.000 1.521 215 H HN 0.443 nan 8.280 nan 0.000 0.514 219 A N 3.239 125.928 122.820 -0.219 0.000 2.887 219 A HA -0.253 4.068 4.320 0.001 0.000 0.257 219 A C 1.392 178.948 177.584 -0.047 0.000 1.372 219 A CA 2.266 54.270 52.037 -0.055 0.000 0.879 219 A CB -2.354 16.712 19.000 0.110 0.000 1.082 219 A HN 1.665 nan 8.150 nan 0.000 0.703 220 I N -1.360 119.101 120.570 -0.182 0.000 2.244 220 I HA 0.497 4.667 4.170 0.001 0.000 0.231 220 I C 1.764 177.841 176.117 -0.067 0.000 1.065 220 I CA 1.990 63.205 61.300 -0.141 0.000 1.358 220 I CB -1.373 36.532 38.000 -0.159 0.000 1.130 220 I HN 2.737 nan 8.210 nan 0.000 0.411 221 S N -0.738 114.918 115.700 -0.073 0.000 3.052 221 S HA -0.113 4.357 4.470 0.001 0.000 0.831 221 S C -0.028 174.551 174.600 -0.036 0.000 0.941 221 S CA 0.431 58.672 58.200 0.069 0.000 1.352 221 S CB -2.089 61.227 63.200 0.194 0.000 0.958 221 S HN 0.963 nan 8.310 nan 0.000 0.243 222 D N 1.905 122.295 120.400 -0.017 0.000 2.178 222 D HA 0.140 4.780 4.640 0.001 0.000 0.201 222 D C 2.197 178.448 176.300 -0.083 0.000 0.980 222 D CA 1.573 55.545 54.000 -0.046 0.000 0.842 222 D CB -0.774 40.010 40.800 -0.026 0.000 0.948 222 D HN 0.922 nan 8.370 nan 0.000 0.472 223 G N 0.712 109.431 108.800 -0.134 0.000 2.446 223 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 223 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 223 G C 1.718 176.535 174.900 -0.139 0.000 1.168 223 G CA 0.885 45.896 45.100 -0.148 0.000 0.771 223 G HN 0.269 nan 8.290 nan 0.000 0.551 224 V N 0.733 120.521 119.914 -0.209 0.000 2.488 224 V HA -0.042 4.079 4.120 0.001 0.000 0.246 224 V C 2.690 178.743 176.094 -0.068 0.000 1.046 224 V CA 1.637 63.802 62.300 -0.225 0.000 1.053 224 V CB -0.211 31.310 31.823 -0.504 0.000 0.679 224 V HN 0.240 nan 8.190 nan 0.000 0.458 225 K N 1.030 121.378 120.400 -0.087 0.000 2.032 225 K HA -0.201 4.119 4.320 0.001 0.000 0.209 225 K C 2.198 178.785 176.600 -0.021 0.000 1.048 225 K CA 1.924 58.175 56.287 -0.060 0.000 0.927 225 K CB -0.451 32.010 32.500 -0.065 0.000 0.712 225 K HN 0.429 nan 8.250 nan 0.000 0.441 226 A N 1.198 124.007 122.820 -0.019 0.000 1.902 226 A HA -0.153 4.168 4.320 0.001 0.000 0.217 226 A C 2.159 179.771 177.584 0.046 0.000 1.181 226 A CA 1.121 53.158 52.037 -0.000 0.000 0.623 226 A CB -0.472 18.518 19.000 -0.017 0.000 0.818 226 A HN 0.252 nan 8.150 nan 0.000 0.443 227 L N -0.162 121.109 121.223 0.079 0.000 1.989 227 L HA -0.184 4.156 4.340 0.001 0.000 0.211 227 L C 2.446 179.532 176.870 0.361 0.000 1.071 227 L CA 1.738 56.693 54.840 0.191 0.000 0.749 227 L CB -0.813 41.393 42.059 0.244 0.000 0.890 227 L HN 0.429 nan 8.230 nan 0.000 0.431 228 I N -1.285 119.480 120.570 0.325 0.000 2.163 228 I HA -0.280 3.890 4.170 0.001 0.000 0.240 228 I C 2.654 178.838 176.117 0.112 0.000 1.081 228 I CA 1.337 62.768 61.300 0.220 0.000 1.353 228 I CB -0.440 37.515 38.000 -0.075 0.000 1.054 228 I HN 0.196 nan 8.210 nan 0.000 0.407 229 E N 0.276 120.497 120.200 0.036 0.000 2.130 229 E HA -0.322 4.029 4.350 0.001 0.000 0.196 229 E C 1.982 178.582 176.600 0.000 0.000 0.998 229 E CA 1.795 58.186 56.400 -0.015 0.000 0.806 229 E CB -0.320 29.368 29.700 -0.020 0.000 0.738 229 E HN 0.460 nan 8.360 nan 0.000 0.459 230 Q N 0.197 120.025 119.800 0.046 0.000 2.084 230 Q HA 0.045 4.386 4.340 0.001 0.000 0.202 230 Q C 2.053 178.087 176.000 0.055 0.000 0.978 230 Q CA 2.218 58.047 55.803 0.044 0.000 0.844 230 Q CB -0.901 27.869 28.738 0.054 0.000 0.898 230 Q HN 0.439 nan 8.270 nan 0.000 0.426 231 A N -0.766 122.133 122.820 0.131 0.000 2.121 231 A HA -0.038 4.282 4.320 0.001 0.000 0.218 231 A C 1.322 178.899 177.584 -0.010 0.000 1.154 231 A CA 0.856 52.990 52.037 0.161 0.000 0.679 231 A CB -0.147 19.123 19.000 0.451 0.000 0.795 231 A HN 0.356 nan 8.150 nan 0.000 0.458 232 L N -0.842 120.309 121.223 -0.119 0.000 3.017 232 L HA 0.362 4.702 4.340 0.001 0.000 0.255 232 L C 1.227 178.013 176.870 -0.140 0.000 1.247 232 L CA 0.079 54.758 54.840 -0.268 0.000 1.038 232 L CB 0.020 41.846 42.059 -0.388 0.000 1.380 232 L HN 0.256 nan 8.230 nan 0.000 0.548 233 I N -0.169 120.356 120.570 -0.075 0.000 2.361 233 I HA -0.227 3.943 4.170 0.001 0.000 0.251 233 I C 1.642 177.732 176.117 -0.046 0.000 1.133 233 I CA 1.688 62.960 61.300 -0.046 0.000 1.413 233 I CB 0.026 38.013 38.000 -0.022 0.000 1.073 233 I HN 0.312 nan 8.210 nan 0.000 0.424 234 D N -0.759 119.611 120.400 -0.049 0.000 2.388 234 D HA 0.040 4.680 4.640 0.001 0.000 0.208 234 D C 0.664 176.938 176.300 -0.043 0.000 1.035 234 D CA 0.206 54.183 54.000 -0.038 0.000 0.875 234 D CB 0.307 41.091 40.800 -0.026 0.000 0.984 234 D HN 0.127 nan 8.370 nan 0.000 0.508 235 K N 2.287 122.648 120.400 -0.065 0.000 2.202 235 K HA 0.271 4.592 4.320 0.001 0.000 0.264 235 K C -2.098 174.471 176.600 -0.052 0.000 1.010 235 K CA -1.850 54.400 56.287 -0.060 0.000 0.940 235 K CB -0.073 32.374 32.500 -0.087 0.000 0.983 235 K HN 0.014 nan 8.250 nan 0.000 0.475 236 P HA -0.013 nan 4.420 nan 0.000 0.269 236 P C -0.394 176.892 177.300 -0.024 0.000 1.209 236 P CA -0.155 62.932 63.100 -0.022 0.000 0.776 236 P CB 0.456 32.149 31.700 -0.011 0.000 0.876 237 Q N 2.095 121.882 119.800 -0.023 0.000 2.339 237 Q HA -0.091 4.249 4.340 0.001 0.000 0.308 237 Q C 0.782 176.778 176.000 -0.006 0.000 1.097 237 Q CA 0.324 56.114 55.803 -0.022 0.000 1.007 237 Q CB 0.276 29.004 28.738 -0.018 0.000 1.051 237 Q HN 0.351 nan 8.270 nan 0.000 0.381 238 R N 3.041 123.536 120.500 -0.007 0.000 2.528 238 R HA 0.343 4.683 4.340 0.001 0.000 0.271 238 R C -0.375 175.955 176.300 0.050 0.000 1.056 238 R CA -0.802 55.322 56.100 0.041 0.000 1.117 238 R CB 1.006 31.323 30.300 0.029 0.000 1.085 238 R HN 0.415 nan 8.270 nan 0.000 0.530 242 L N 1.276 122.495 121.223 -0.007 0.000 2.455 242 L HA 0.870 5.210 4.340 0.001 0.000 0.264 242 L C -0.864 175.988 176.870 -0.029 0.000 0.968 242 L CA -0.294 54.536 54.840 -0.016 0.000 0.827 242 L CB 1.910 43.957 42.059 -0.019 0.000 1.317 242 L HN 0.252 nan 8.230 nan 0.000 0.407 243 R N 4.081 124.559 120.500 -0.037 0.000 2.435 243 R HA 0.937 5.277 4.340 0.001 0.000 0.308 243 R C -1.711 174.540 176.300 -0.082 0.000 0.975 243 R CA 0.334 56.387 56.100 -0.078 0.000 0.867 243 R CB 1.524 31.780 30.300 -0.073 0.000 1.171 243 R HN 0.915 nan 8.270 nan 0.000 0.470 244 A N 3.012 125.754 122.820 -0.130 0.000 2.552 244 A HA 0.504 4.825 4.320 0.001 0.000 0.288 244 A C -1.374 176.100 177.584 -0.183 0.000 1.193 244 A CA -0.645 51.363 52.037 -0.047 0.000 0.713 244 A CB 0.853 19.882 19.000 0.049 0.000 1.305 244 A HN 0.720 nan 8.150 nan 0.000 0.424 245 Y N -0.153 120.257 120.300 0.184 0.000 2.612 245 Y HA 0.291 4.841 4.550 0.001 0.000 0.250 245 Y C 0.070 175.900 175.900 -0.116 0.000 1.175 245 Y CA 0.091 58.235 58.100 0.074 0.000 1.205 245 Y CB 0.462 38.956 38.460 0.058 0.000 1.201 245 Y HN 0.571 nan 8.280 nan 0.000 0.532 246 H N 1.225 120.362 119.070 0.110 0.000 3.108 246 H HA 0.237 4.794 4.556 0.001 0.000 0.329 246 H C 0.671 175.998 175.328 -0.002 0.000 0.978 246 H CA -0.406 55.682 56.048 0.066 0.000 1.413 246 H CB 1.595 31.396 29.762 0.065 0.000 1.670 246 H HN 0.223 nan 8.280 nan 0.000 0.512 247 L N -0.202 121.050 121.223 0.049 0.000 2.551 247 L HA 0.003 4.344 4.340 0.001 0.000 0.228 247 L C 1.454 178.251 176.870 -0.122 0.000 1.153 247 L CA 0.603 55.414 54.840 -0.047 0.000 0.851 247 L CB -0.194 41.816 42.059 -0.082 0.000 0.959 247 L HN 0.371 nan 8.230 nan 0.000 0.451 248 E N 2.100 122.259 120.200 -0.067 0.000 2.097 248 E HA -0.268 4.082 4.350 0.001 0.000 0.196 248 E C 2.268 178.826 176.600 -0.071 0.000 1.000 248 E CA 1.639 57.982 56.400 -0.096 0.000 0.804 248 E CB -0.409 29.299 29.700 0.013 0.000 0.740 248 E HN 0.722 nan 8.360 nan 0.000 0.454 249 A N 1.659 124.469 122.820 -0.018 0.000 1.929 249 A HA 0.115 4.435 4.320 0.001 0.000 0.216 249 A C 2.467 180.029 177.584 -0.037 0.000 1.176 249 A CA 1.674 53.700 52.037 -0.019 0.000 0.628 249 A CB -0.448 18.557 19.000 0.008 0.000 0.816 249 A HN 0.300 nan 8.150 nan 0.000 0.444 250 A N -0.193 122.598 122.820 -0.049 0.000 1.929 250 A HA 0.054 4.374 4.320 0.001 0.000 0.216 250 A C 2.114 179.653 177.584 -0.076 0.000 1.176 250 A CA 1.247 53.249 52.037 -0.059 0.000 0.628 250 A CB -0.572 18.390 19.000 -0.063 0.000 0.816 250 A HN 0.444 nan 8.150 nan 0.000 0.444 251 L N -0.456 120.696 121.223 -0.118 0.000 2.013 251 L HA -0.263 4.077 4.340 0.001 0.000 0.212 251 L C 3.056 179.880 176.870 -0.077 0.000 1.073 251 L CA 1.226 55.987 54.840 -0.132 0.000 0.753 251 L CB -0.600 41.316 42.059 -0.237 0.000 0.890 251 L HN 0.427 nan 8.230 nan 0.000 0.432 252 A N 0.505 123.285 122.820 -0.066 0.000 2.042 252 A HA -0.205 4.116 4.320 0.001 0.000 0.222 252 A C 1.939 179.505 177.584 -0.029 0.000 1.167 252 A CA 2.192 54.205 52.037 -0.039 0.000 0.649 252 A CB -0.845 18.136 19.000 -0.032 0.000 0.809 252 A HN 0.652 nan 8.150 nan 0.000 0.457 253 I N -1.560 118.991 120.570 -0.032 0.000 4.082 253 I HA 0.110 4.280 4.170 0.001 0.000 0.337 253 I C 1.573 177.678 176.117 -0.021 0.000 1.352 253 I CA 0.334 61.620 61.300 -0.024 0.000 1.097 253 I CB 0.196 38.183 38.000 -0.022 0.000 1.048 253 I HN 0.042 nan 8.210 nan 0.000 0.393 254 V N -1.685 118.214 119.914 -0.023 0.000 2.688 254 V HA -0.177 3.944 4.120 0.001 0.000 0.256 254 V C 0.729 176.820 176.094 -0.004 0.000 1.084 254 V CA 1.641 63.935 62.300 -0.010 0.000 1.103 254 V CB -0.978 30.839 31.823 -0.011 0.000 0.688 254 V HN 0.300 nan 8.190 nan 0.000 0.480 255 D N 0.165 120.559 120.400 -0.009 0.000 3.060 255 D HA 0.371 5.011 4.640 0.001 0.000 0.245 255 D C 0.906 177.198 176.300 -0.012 0.000 1.274 255 D CA 0.702 54.696 54.000 -0.009 0.000 0.864 255 D CB 0.427 41.223 40.800 -0.006 0.000 1.073 255 D HN 0.606 nan 8.370 nan 0.000 0.473 256 T N -1.959 112.586 114.554 -0.015 0.000 3.714 256 T HA 0.156 4.506 4.350 0.001 0.000 0.244 256 T C 0.257 174.947 174.700 -0.017 0.000 0.900 256 T CA -0.316 61.775 62.100 -0.015 0.000 1.114 256 T CB 0.759 69.619 68.868 -0.013 0.000 1.072 256 T HN -0.071 nan 8.240 nan 0.000 0.379 257 L N 2.780 123.994 121.223 -0.014 0.000 2.344 257 L HA 0.461 4.802 4.340 0.001 0.000 0.272 257 L C -2.409 174.456 176.870 -0.008 0.000 1.035 257 L CA -2.048 52.785 54.840 -0.011 0.000 0.807 257 L CB 0.923 42.976 42.059 -0.010 0.000 1.237 257 L HN 0.075 nan 8.230 nan 0.000 0.442 258 P HA 0.160 nan 4.420 nan 0.000 0.225 258 P C -0.111 177.265 177.300 0.125 0.000 1.768 258 P CA -0.219 62.856 63.100 -0.042 0.000 0.943 258 P CB -0.563 31.007 31.700 -0.217 0.000 1.936 259 I N -2.487 118.107 120.570 0.039 0.000 2.634 259 I HA 0.240 4.411 4.170 0.001 0.000 0.284 259 I C 0.140 176.153 176.117 -0.174 0.000 1.124 259 I CA -0.398 60.859 61.300 -0.072 0.000 1.417 259 I CB 0.413 38.372 38.000 -0.069 0.000 1.396 259 I HN -0.120 nan 8.210 nan 0.000 0.571 260 I N 6.433 126.817 120.570 -0.311 0.000 2.331 260 I HA 0.304 4.475 4.170 0.001 0.000 0.292 260 I C 0.031 176.059 176.117 -0.148 0.000 0.998 260 I CA -0.330 60.776 61.300 -0.324 0.000 1.267 260 I CB 1.065 38.818 38.000 -0.412 0.000 1.386 260 I HN 0.482 nan 8.210 nan 0.000 0.476 261 I N 6.000 126.505 120.570 -0.108 0.000 2.306 261 I HA 0.210 4.380 4.170 0.001 0.000 0.288 261 I C -0.109 175.996 176.117 -0.019 0.000 1.036 261 I CA -0.393 60.874 61.300 -0.054 0.000 1.221 261 I CB 0.583 38.542 38.000 -0.069 0.000 1.385 261 I HN 0.479 nan 8.210 nan 0.000 0.472 262 T N 6.554 121.119 114.554 0.019 0.000 2.749 262 T HA 0.449 4.800 4.350 0.001 0.000 0.295 262 T C 0.237 174.907 174.700 -0.051 0.000 0.936 262 T CA -0.501 61.606 62.100 0.013 0.000 1.060 262 T CB 1.070 69.972 68.868 0.057 0.000 0.904 262 T HN 0.481 nan 8.240 nan 0.000 0.500 263 V N 1.423 121.291 119.914 -0.076 0.000 3.141 263 V HA 0.761 4.881 4.120 0.001 0.000 0.312 263 V C -3.036 172.991 176.094 -0.113 0.000 1.157 263 V CA -3.505 58.744 62.300 -0.084 0.000 1.041 263 V CB 1.597 33.382 31.823 -0.063 0.000 1.071 263 V HN 0.413 nan 8.190 nan 0.000 0.441 264 P HA 0.270 nan 4.420 nan 0.000 0.269 264 P C 0.690 177.896 177.300 -0.157 0.000 1.209 264 P CA 0.556 63.547 63.100 -0.182 0.000 0.776 264 P CB 0.886 32.296 31.700 -0.483 0.000 0.876 265 A N 2.708 125.412 122.820 -0.193 0.000 1.908 265 A HA -0.234 4.087 4.320 0.001 0.000 0.218 265 A C 1.520 178.920 177.584 -0.307 0.000 1.181 265 A CA 2.210 54.078 52.037 -0.282 0.000 0.627 265 A CB -1.525 17.348 19.000 -0.212 0.000 0.818 265 A HN 0.548 nan 8.150 nan 0.000 0.445 266 D N -0.701 119.653 120.400 -0.077 0.000 2.178 266 D HA -0.108 4.533 4.640 0.001 0.000 0.201 266 D C 1.664 177.972 176.300 0.015 0.000 0.980 266 D CA 0.934 54.945 54.000 0.018 0.000 0.842 266 D CB -0.157 40.682 40.800 0.065 0.000 0.948 266 D HN 0.338 nan 8.370 nan 0.000 0.472 267 L N 0.580 121.833 121.223 0.050 0.000 2.141 267 L HA 0.084 4.425 4.340 0.001 0.000 0.209 267 L C 2.004 178.866 176.870 -0.014 0.000 1.094 267 L CA 1.134 56.002 54.840 0.046 0.000 0.763 267 L CB -0.817 41.304 42.059 0.103 0.000 0.908 267 L HN 0.014 nan 8.230 nan 0.000 0.437 268 A N -1.330 121.406 122.820 -0.140 0.000 1.933 268 A HA -0.228 4.092 4.320 0.001 0.000 0.218 268 A C 2.026 179.545 177.584 -0.108 0.000 1.175 268 A CA 1.853 53.773 52.037 -0.195 0.000 0.628 268 A CB -0.854 17.907 19.000 -0.399 0.000 0.814 268 A HN 0.509 nan 8.150 nan 0.000 0.444 269 Y N -0.818 119.486 120.300 0.006 0.000 2.286 269 Y HA 0.029 4.579 4.550 0.001 0.000 0.293 269 Y C 2.185 178.086 175.900 0.003 0.000 1.124 269 Y CA 0.264 58.361 58.100 -0.004 0.000 1.178 269 Y CB -0.559 37.886 38.460 -0.026 0.000 1.010 269 Y HN 0.236 nan 8.280 nan 0.000 0.536 270 L N -0.932 120.375 121.223 0.140 0.000 2.141 270 L HA -0.103 4.237 4.340 0.001 0.000 0.209 270 L C 1.628 178.538 176.870 0.068 0.000 1.094 270 L CA 1.422 56.315 54.840 0.089 0.000 0.763 270 L CB -0.301 41.793 42.059 0.059 0.000 0.908 270 L HN 0.161 nan 8.230 nan 0.000 0.437 271 V N -0.931 119.035 119.914 0.086 0.000 2.854 271 V HA 0.129 4.249 4.120 0.001 0.000 0.236 271 V C 2.618 178.787 176.094 0.124 0.000 1.157 271 V CA 0.948 63.316 62.300 0.113 0.000 1.187 271 V CB 0.294 32.258 31.823 0.236 0.000 0.949 271 V HN 0.404 nan 8.190 nan 0.000 0.488 272 A N 0.619 123.516 122.820 0.128 0.000 1.940 272 A HA -0.261 4.059 4.320 0.001 0.000 0.221 272 A C 1.623 179.261 177.584 0.091 0.000 1.190 272 A CA 2.092 54.200 52.037 0.119 0.000 0.647 272 A CB -0.499 18.547 19.000 0.078 0.000 0.821 272 A HN 0.644 nan 8.150 nan 0.000 0.457 273 E N -0.428 119.812 120.200 0.067 0.000 2.382 273 E HA -0.049 4.301 4.350 0.001 0.000 0.190 273 E C 1.132 177.728 176.600 -0.006 0.000 1.125 273 E CA 0.950 57.373 56.400 0.039 0.000 0.929 273 E CB -0.330 29.397 29.700 0.045 0.000 1.053 273 E HN 0.961 nan 8.360 nan 0.000 0.475 274 R N -1.703 118.774 120.500 -0.038 0.000 2.709 274 R HA 0.061 4.401 4.340 0.001 0.000 0.200 274 R C 0.593 176.787 176.300 -0.177 0.000 0.974 274 R CA -0.215 55.802 56.100 -0.138 0.000 1.416 274 R CB -0.268 29.888 30.300 -0.240 0.000 1.709 274 R HN -0.039 nan 8.270 nan 0.000 0.546 275 Y N 2.379 122.689 120.300 0.018 0.000 2.461 275 Y HA 0.254 4.804 4.550 0.000 0.000 0.277 275 Y C -0.257 175.650 175.900 0.012 0.000 1.182 275 Y CA -0.070 58.039 58.100 0.015 0.000 1.276 275 Y CB 0.311 38.779 38.460 0.013 0.000 1.087 275 Y HN 0.161 nan 8.280 nan 0.000 0.519 276 D N 0.988 121.461 120.400 0.121 0.000 2.699 276 D HA -0.151 4.489 4.640 0.001 0.000 0.239 276 D C -0.872 175.476 176.300 0.079 0.000 1.136 276 D CA 0.639 54.687 54.000 0.079 0.000 0.668 276 D CB -0.977 39.862 40.800 0.064 0.000 1.060 276 D HN 0.294 nan 8.370 nan 0.000 0.429 277 L N -2.439 118.836 121.223 0.086 0.000 2.309 277 L HA 0.863 5.204 4.340 0.001 0.000 0.261 277 L C 0.159 177.054 176.870 0.042 0.000 1.021 277 L CA -0.991 53.882 54.840 0.055 0.000 0.823 277 L CB 1.363 43.450 42.059 0.045 0.000 1.366 277 L HN -0.073 nan 8.230 nan 0.000 0.423 278 V N -0.503 119.423 119.914 0.019 0.000 2.834 278 V HA 0.742 4.862 4.120 0.001 0.000 0.313 278 V C -0.045 176.049 176.094 -0.000 0.000 1.060 278 V CA -0.660 61.650 62.300 0.017 0.000 0.989 278 V CB 1.681 33.513 31.823 0.014 0.000 1.041 278 V HN 0.573 nan 8.190 nan 0.000 0.459 279 V N 3.713 123.638 119.914 0.018 0.000 2.370 279 V HA 0.513 4.634 4.120 0.001 0.000 0.283 279 V C 0.127 176.225 176.094 0.006 0.000 1.023 279 V CA -0.561 61.741 62.300 0.003 0.000 0.857 279 V CB 1.080 32.931 31.823 0.047 0.000 0.985 279 V HN 0.934 nan 8.190 nan 0.000 0.443 280 K N 5.330 125.719 120.400 -0.019 0.000 2.207 280 K HA 0.544 4.865 4.320 0.001 0.000 0.255 280 K C -2.792 173.791 176.600 -0.027 0.000 0.941 280 K CA -1.990 54.292 56.287 -0.009 0.000 0.825 280 K CB 2.390 34.888 32.500 -0.004 0.000 1.119 280 K HN 0.289 nan 8.250 nan 0.000 0.430 281 P HA 0.035 nan 4.420 nan 0.000 0.269 281 P C 0.059 177.289 177.300 -0.116 0.000 1.209 281 P CA -0.316 62.745 63.100 -0.065 0.000 0.776 281 P CB 0.463 32.136 31.700 -0.045 0.000 0.876 282 L N 4.646 125.735 121.223 -0.224 0.000 2.559 282 L HA -0.041 4.300 4.340 0.001 0.000 0.282 282 L C -1.165 175.490 176.870 -0.359 0.000 1.232 282 L CA -0.465 54.111 54.840 -0.440 0.000 0.885 282 L CB 0.024 41.639 42.059 -0.739 0.000 1.131 282 L HN 0.364 nan 8.230 nan 0.000 0.498 283 P HA 0.064 nan 4.420 nan 0.000 0.249 283 P C -0.648 176.690 177.300 0.064 0.000 1.229 283 P CA 0.532 63.609 63.100 -0.039 0.000 0.788 283 P CB 0.095 31.842 31.700 0.078 0.000 1.072 284 F N -3.571 116.299 119.950 -0.134 0.000 2.692 284 F HA 0.628 5.155 4.527 0.000 0.000 0.320 284 F C -0.879 174.915 175.800 -0.011 0.000 1.123 284 F CA -1.982 55.973 58.000 -0.076 0.000 0.961 284 F CB 0.313 39.251 39.000 -0.105 0.000 1.383 284 F HN -0.503 nan 8.300 nan 0.000 0.483 285 Q N 1.610 121.541 119.800 0.218 0.000 2.320 285 Q HA 0.250 4.590 4.340 0.001 0.000 0.262 285 Q C -1.489 174.637 176.000 0.210 0.000 1.225 285 Q CA 0.534 56.418 55.803 0.135 0.000 0.916 285 Q CB -0.479 28.337 28.738 0.129 0.000 1.417 285 Q HN 0.539 nan 8.270 nan 0.000 0.462 286 F N 1.504 121.377 119.950 -0.128 0.000 2.449 286 F HA 0.344 4.871 4.527 0.000 0.000 0.342 286 F C -0.244 175.521 175.800 -0.059 0.000 1.127 286 F CA -0.971 56.974 58.000 -0.090 0.000 0.975 286 F CB 1.549 40.426 39.000 -0.205 0.000 1.146 286 F HN 0.266 nan 8.300 nan 0.000 0.444 287 T N 7.803 122.021 114.554 -0.559 0.000 2.727 287 T HA 0.235 4.585 4.350 0.001 0.000 0.295 287 T C -2.433 171.941 174.700 -0.543 0.000 0.915 287 T CA -1.048 60.797 62.100 -0.425 0.000 1.066 287 T CB 0.303 68.983 68.868 -0.314 0.000 0.891 287 T HN 0.279 nan 8.240 nan 0.000 0.516 288 P HA 0.059 nan 4.420 nan 0.000 0.263 288 P C -0.122 177.048 177.300 -0.217 0.000 1.175 288 P CA -0.156 62.786 63.100 -0.264 0.000 0.761 288 P CB 0.178 31.746 31.700 -0.220 0.000 0.794 289 F N 0.454 120.355 119.950 -0.080 0.000 2.362 289 F HA 0.585 5.113 4.527 0.001 0.000 0.311 289 F C 0.226 176.052 175.800 0.042 0.000 1.161 289 F CA -0.938 57.046 58.000 -0.027 0.000 1.085 289 F CB 0.311 39.331 39.000 0.034 0.000 1.311 289 F HN 0.075 nan 8.300 nan 0.000 0.524 290 D N -0.198 120.404 120.400 0.335 0.000 2.217 290 D HA 0.234 4.875 4.640 0.001 0.000 0.243 290 D C -1.507 175.050 176.300 0.429 0.000 1.054 290 D CA -0.072 54.074 54.000 0.244 0.000 0.838 290 D CB 1.183 42.071 40.800 0.147 0.000 1.162 290 D HN 0.441 nan 8.370 nan 0.000 0.472 291 Y N 0.982 121.389 120.300 0.179 0.000 2.361 291 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 291 Y C 0.250 176.243 175.900 0.155 0.000 1.101 291 Y CA -0.356 57.877 58.100 0.223 0.000 1.137 291 Y CB 1.300 39.916 38.460 0.261 0.000 1.207 291 Y HN 0.216 nan 8.280 nan 0.000 0.463 295 W N 3.000 124.286 121.300 -0.023 0.000 3.146 295 W HA 0.564 5.224 4.660 0.000 0.000 0.319 295 W C -1.137 175.385 176.519 0.005 0.000 1.258 295 W CA -0.728 56.620 57.345 0.004 0.000 1.189 295 W CB 0.506 29.971 29.460 0.009 0.000 1.412 295 W HN 0.630 nan 8.180 nan 0.000 0.567 296 H N 1.829 120.979 119.070 0.132 0.000 2.732 296 H HA 0.319 4.876 4.556 0.001 0.000 0.351 296 H C 1.180 176.552 175.328 0.074 0.000 1.090 296 H CA 1.230 57.288 56.048 0.016 0.000 1.431 296 H CB 2.137 31.905 29.762 0.011 0.000 1.447 296 H HN 0.803 nan 8.280 nan 0.000 0.582 297 A N 5.157 127.988 122.820 0.017 0.000 2.076 297 A HA -0.236 4.084 4.320 0.001 0.000 0.220 297 A C 2.262 179.996 177.584 0.250 0.000 1.160 297 A CA 1.535 53.626 52.037 0.090 0.000 0.653 297 A CB -0.291 18.689 19.000 -0.035 0.000 0.801 297 A HN 0.837 nan 8.150 nan 0.000 0.455 298 R N -1.141 119.612 120.500 0.422 0.000 2.189 298 R HA -0.029 4.311 4.340 0.001 0.000 0.223 298 R C 1.321 177.719 176.300 0.163 0.000 1.092 298 R CA 1.773 57.996 56.100 0.206 0.000 0.989 298 R CB -1.543 28.769 30.300 0.021 0.000 0.876 298 R HN 0.333 nan 8.270 nan 0.000 0.457 299 C N 1.042 120.479 119.300 0.227 0.000 2.673 299 C HA 0.209 4.669 4.460 0.001 0.000 0.274 299 C C 1.916 176.998 174.990 0.153 0.000 1.276 299 C CA -0.199 58.927 59.018 0.179 0.000 1.701 299 C CB -0.613 27.243 27.740 0.193 0.000 1.836 299 C HN 0.572 nan 8.230 nan 0.000 0.596 300 E N 1.046 121.357 120.200 0.185 0.000 2.150 300 E HA -0.138 4.213 4.350 0.001 0.000 0.193 300 E C 1.502 177.986 176.600 -0.192 0.000 0.985 300 E CA 1.448 57.888 56.400 0.066 0.000 0.814 300 E CB -0.146 29.549 29.700 -0.008 0.000 0.752 300 E HN 0.642 nan 8.360 nan 0.000 0.466 301 H N -0.954 118.179 119.070 0.105 0.000 2.662 301 H HA 0.290 4.846 4.556 0.000 0.000 0.268 301 H C -0.312 175.047 175.328 0.052 0.000 1.152 301 H CA -0.047 56.042 56.048 0.068 0.000 1.072 301 H CB 0.324 30.124 29.762 0.063 0.000 1.660 301 H HN -0.053 nan 8.280 nan 0.000 0.584 302 S N 2.505 118.283 115.700 0.131 0.000 2.488 302 S HA 0.081 4.552 4.470 0.001 0.000 0.278 302 S C -1.309 173.348 174.600 0.094 0.000 1.259 302 S CA -1.215 57.046 58.200 0.101 0.000 1.061 302 S CB 1.033 64.284 63.200 0.086 0.000 0.910 302 S HN 0.092 nan 8.310 nan 0.000 0.491 303 P HA -0.166 nan 4.420 nan 0.000 0.216 303 P C 1.275 178.652 177.300 0.129 0.000 1.157 303 P CA 1.721 64.876 63.100 0.091 0.000 0.880 303 P CB 0.054 31.790 31.700 0.060 0.000 0.791 304 A N -0.691 122.219 122.820 0.151 0.000 1.898 304 A HA -0.220 4.101 4.320 0.001 0.000 0.216 304 A C 2.240 179.997 177.584 0.288 0.000 1.181 304 A CA 1.408 53.610 52.037 0.274 0.000 0.620 304 A CB -1.137 18.058 19.000 0.327 0.000 0.819 304 A HN 0.124 nan 8.150 nan 0.000 0.442 305 Q N -0.110 119.790 119.800 0.167 0.000 2.119 305 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 305 Q C 1.781 177.712 176.000 -0.116 0.000 0.972 305 Q CA 1.592 57.406 55.803 0.019 0.000 0.847 305 Q CB -0.406 28.330 28.738 -0.003 0.000 0.903 305 Q HN 0.816 nan 8.270 nan 0.000 0.433 306 E N -0.296 119.872 120.200 -0.053 0.000 2.110 306 E HA -0.195 4.155 4.350 0.001 0.000 0.193 306 E C 1.629 178.195 176.600 -0.058 0.000 0.988 306 E CA 0.931 57.278 56.400 -0.089 0.000 0.804 306 E CB -0.205 29.495 29.700 0.000 0.000 0.745 306 E HN 0.390 nan 8.360 nan 0.000 0.458 307 W N 1.419 122.642 121.300 -0.128 0.000 2.379 307 W HA -0.139 4.521 4.660 0.000 0.000 0.307 307 W C 1.798 178.199 176.519 -0.197 0.000 1.200 307 W CA 1.021 58.287 57.345 -0.131 0.000 1.297 307 W CB -0.449 28.953 29.460 -0.096 0.000 1.140 307 W HN -0.013 nan 8.180 nan 0.000 0.507 308 L N 1.051 121.995 121.223 -0.465 0.000 1.970 308 L HA -0.281 4.059 4.340 0.001 0.000 0.212 308 L C 2.719 179.220 176.870 -0.615 0.000 1.071 308 L CA 2.200 56.563 54.840 -0.795 0.000 0.751 308 L CB -0.707 40.992 42.059 -0.600 0.000 0.889 308 L HN 0.025 nan 8.230 nan 0.000 0.432 309 R N -0.383 119.844 120.500 -0.455 0.000 2.105 309 R HA -0.164 4.177 4.340 0.001 0.000 0.239 309 R C 2.395 178.483 176.300 -0.354 0.000 1.135 309 R CA 1.694 57.543 56.100 -0.417 0.000 0.967 309 R CB -0.475 29.487 30.300 -0.563 0.000 0.861 309 R HN 0.585 nan 8.270 nan 0.000 0.442 310 S N 1.155 116.642 115.700 -0.354 0.000 2.348 310 S HA -0.156 4.315 4.470 0.001 0.000 0.221 310 S C 2.368 176.787 174.600 -0.302 0.000 1.033 310 S CA 1.596 59.634 58.200 -0.270 0.000 1.010 310 S CB -1.103 61.976 63.200 -0.202 0.000 0.891 310 S HN 0.287 nan 8.310 nan 0.000 0.442 311 V N 0.574 120.188 119.914 -0.500 0.000 2.343 311 V HA -0.074 4.046 4.120 0.001 0.000 0.247 311 V C 2.324 178.239 176.094 -0.299 0.000 1.051 311 V CA 1.548 63.582 62.300 -0.443 0.000 1.036 311 V CB -1.417 29.973 31.823 -0.721 0.000 0.654 311 V HN 0.390 nan 8.190 nan 0.000 0.451 312 V N 0.844 120.567 119.914 -0.318 0.000 2.490 312 V HA -0.209 3.911 4.120 0.001 0.000 0.250 312 V C 2.850 178.877 176.094 -0.110 0.000 1.061 312 V CA 2.549 64.737 62.300 -0.187 0.000 1.064 312 V CB -0.956 30.762 31.823 -0.176 0.000 0.670 312 V HN 0.667 nan 8.190 nan 0.000 0.461 313 R N 0.955 121.377 120.500 -0.130 0.000 2.057 313 R HA -0.186 4.154 4.340 0.001 0.000 0.229 313 R C 2.420 178.693 176.300 -0.046 0.000 1.136 313 R CA 1.858 57.915 56.100 -0.072 0.000 0.952 313 R CB -0.351 29.899 30.300 -0.083 0.000 0.848 313 R HN 0.753 nan 8.270 nan 0.000 0.430 314 E N 0.095 120.256 120.200 -0.065 0.000 2.077 314 E HA -0.211 4.139 4.350 0.001 0.000 0.193 314 E C 1.559 178.162 176.600 0.004 0.000 0.989 314 E CA 1.079 57.460 56.400 -0.032 0.000 0.800 314 E CB -0.181 29.494 29.700 -0.043 0.000 0.746 314 E HN 0.309 nan 8.360 nan 0.000 0.452 315 E N 0.708 120.910 120.200 0.002 0.000 2.077 315 E HA -0.130 4.221 4.350 0.001 0.000 0.193 315 E C 2.231 178.916 176.600 0.141 0.000 0.989 315 E CA 1.142 57.599 56.400 0.094 0.000 0.800 315 E CB -0.684 29.058 29.700 0.069 0.000 0.746 315 E HN 0.383 nan 8.360 nan 0.000 0.452 316 C N 0.775 120.107 119.300 0.054 0.000 2.410 316 C HA -0.079 4.382 4.460 0.001 0.000 0.281 316 C C 2.935 177.923 174.990 -0.002 0.000 1.318 316 C CA 0.762 59.788 59.018 0.013 0.000 1.776 316 C CB -0.923 26.829 27.740 0.019 0.000 1.942 316 C HN 0.365 nan 8.230 nan 0.000 0.508 317 S N 0.435 116.146 115.700 0.017 0.000 2.336 317 S HA -0.138 4.332 4.470 0.001 0.000 0.214 317 S C 1.964 176.576 174.600 0.021 0.000 1.032 317 S CA 0.998 59.205 58.200 0.012 0.000 1.001 317 S CB -0.341 62.867 63.200 0.014 0.000 0.953 317 S HN 0.596 nan 8.310 nan 0.000 0.430 318 R N 0.562 121.107 120.500 0.075 0.000 2.165 318 R HA -0.202 4.138 4.340 0.001 0.000 0.254 318 R C 2.288 178.632 176.300 0.073 0.000 1.153 318 R CA 1.559 57.739 56.100 0.134 0.000 0.971 318 R CB -0.898 29.553 30.300 0.252 0.000 0.878 318 R HN 0.295 nan 8.270 nan 0.000 0.449 319 L N 0.986 122.169 121.223 -0.068 0.000 1.961 319 L HA -0.125 4.215 4.340 0.001 0.000 0.210 319 L C 2.227 178.961 176.870 -0.226 0.000 1.072 319 L CA 1.602 56.166 54.840 -0.461 0.000 0.749 319 L CB -0.509 41.168 42.059 -0.637 0.000 0.889 319 L HN 0.132 nan 8.230 nan 0.000 0.432 320 I N -0.400 120.093 120.570 -0.129 0.000 2.248 320 I HA -0.346 3.825 4.170 0.001 0.000 0.248 320 I C 2.380 178.461 176.117 -0.061 0.000 1.107 320 I CA 1.373 62.625 61.300 -0.080 0.000 1.373 320 I CB -0.331 37.641 38.000 -0.048 0.000 1.055 320 I HN 0.454 nan 8.210 nan 0.000 0.418 321 A N 0.066 122.859 122.820 -0.044 0.000 2.067 321 A HA -0.170 4.151 4.320 0.001 0.000 0.219 321 A C 1.373 178.934 177.584 -0.037 0.000 1.158 321 A CA 1.201 53.221 52.037 -0.028 0.000 0.661 321 A CB -0.177 18.819 19.000 -0.007 0.000 0.801 321 A HN 0.346 nan 8.150 nan 0.000 0.452 322 K N 0.000 120.368 120.400 -0.054 0.000 2.780 322 K HA 0.000 4.320 4.320 0.001 0.000 0.191 322 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 322 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 322 K HN 0.000 nan 8.250 nan 0.000 0.543