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 3ix7_1_B DATA FIRST_RESID 137 DATA SEQUENCE NAPRGGKVLD TSVLVDGRVA EVAAVGFLEG PLWVPHFVLK ELQHFADSQD DATA SEQUENCE PLRRAKGRRG LETLERLREA APLEVLETTP KGESVDEKLL FLARDLEAAL DATA SEQUENCE VTNDHALLQX ARIYGVKALS IQALAQALRP 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 137 N HA 0.000 nan 4.740 nan 0.000 0.220 137 N C 0.000 175.532 175.510 0.036 0.000 1.280 137 N CA 0.000 53.071 53.050 0.035 0.000 0.885 137 N CB 0.000 38.512 38.487 0.041 0.000 1.341 138 A N 2.486 125.326 122.820 0.034 0.000 2.508 138 A HA 0.783 5.103 4.320 0.000 0.000 0.336 138 A C -2.200 175.407 177.584 0.037 0.000 1.360 138 A CA -1.211 50.847 52.037 0.035 0.000 0.841 138 A CB -0.074 18.944 19.000 0.030 0.000 1.136 138 A HN 0.622 nan 8.150 nan 0.000 0.489 139 P HA 0.396 nan 4.420 nan 0.000 0.271 139 P C 0.495 177.827 177.300 0.053 0.000 1.233 139 P CA -0.154 62.977 63.100 0.051 0.000 0.764 139 P CB 0.968 32.703 31.700 0.059 0.000 0.825 140 R N 2.096 122.627 120.500 0.052 0.000 2.393 140 R HA 0.264 4.604 4.340 0.000 0.000 0.244 140 R C 1.627 177.970 176.300 0.072 0.000 0.920 140 R CA 0.604 56.734 56.100 0.050 0.000 1.076 140 R CB -0.874 29.448 30.300 0.037 0.000 1.119 140 R HN 0.636 nan 8.270 nan 0.000 0.524 141 G N -0.598 108.263 108.800 0.101 0.000 3.124 141 G HA2 0.419 4.379 3.960 0.000 0.000 0.212 141 G HA3 0.419 4.379 3.960 0.000 0.000 0.212 141 G C 1.025 176.074 174.900 0.249 0.000 1.181 141 G CA 0.677 45.877 45.100 0.167 0.000 0.803 141 G HN 1.263 nan 8.290 nan 0.000 0.529 142 G N 0.157 109.047 108.800 0.150 0.000 2.481 142 G HA2 -0.103 3.857 3.960 0.000 0.000 0.230 142 G HA3 -0.103 3.857 3.960 0.000 0.000 0.230 142 G C -0.784 174.201 174.900 0.143 0.000 1.210 142 G CA -0.350 44.815 45.100 0.109 0.000 0.936 142 G HN 0.475 nan 8.290 nan 0.000 0.583 143 K N -0.256 120.239 120.400 0.158 0.000 2.535 143 K HA 0.605 4.925 4.320 0.000 0.000 0.251 143 K C -0.928 175.806 176.600 0.223 0.000 0.942 143 K CA -0.601 55.769 56.287 0.139 0.000 0.798 143 K CB 2.294 34.824 32.500 0.049 0.000 1.267 143 K HN 0.793 nan 8.250 nan 0.000 0.434 144 V N 4.230 124.257 119.914 0.188 0.000 2.370 144 V HA 0.410 4.530 4.120 0.000 0.000 0.279 144 V C 0.138 176.278 176.094 0.077 0.000 1.029 144 V CA -0.880 61.520 62.300 0.166 0.000 0.870 144 V CB 0.994 32.883 31.823 0.110 0.000 0.984 144 V HN 0.509 nan 8.190 nan 0.000 0.451 145 L N 5.296 126.550 121.223 0.052 0.000 2.307 145 L HA 0.582 4.922 4.340 0.000 0.000 0.282 145 L C 0.123 176.989 176.870 -0.007 0.000 1.051 145 L CA -0.598 54.252 54.840 0.017 0.000 0.804 145 L CB 1.342 43.405 42.059 0.007 0.000 1.197 145 L HN 0.710 nan 8.230 nan 0.000 0.431 146 D N 0.398 120.801 120.400 0.005 0.000 2.487 146 D HA 0.183 4.823 4.640 0.000 0.000 0.262 146 D C 0.688 177.002 176.300 0.023 0.000 1.130 146 D CA -0.613 53.395 54.000 0.014 0.000 1.038 146 D CB 0.930 41.754 40.800 0.040 0.000 1.142 146 D HN 0.393 nan 8.370 nan 0.000 0.575 147 T N -0.268 114.319 114.554 0.055 0.000 2.684 147 T HA -0.178 4.172 4.350 0.000 0.000 0.267 147 T C 1.903 176.644 174.700 0.068 0.000 1.036 147 T CA 2.680 64.831 62.100 0.085 0.000 1.148 147 T CB -0.576 68.389 68.868 0.162 0.000 0.863 147 T HN 0.634 nan 8.240 nan 0.000 0.436 148 S N 2.129 117.861 115.700 0.053 0.000 2.365 148 S HA -0.164 4.306 4.470 0.000 0.000 0.225 148 S C 2.342 176.946 174.600 0.006 0.000 1.039 148 S CA 1.694 59.908 58.200 0.024 0.000 1.033 148 S CB -1.180 62.023 63.200 0.006 0.000 0.887 148 S HN 0.527 nan 8.310 nan 0.000 0.447 149 V N 0.053 119.969 119.914 0.004 0.000 2.591 149 V HA 0.126 4.247 4.120 0.000 0.000 0.249 149 V C 2.342 178.437 176.094 0.002 0.000 1.053 149 V CA 1.196 63.494 62.300 -0.003 0.000 1.068 149 V CB -1.112 30.708 31.823 -0.004 0.000 0.689 149 V HN 0.488 nan 8.190 nan 0.000 0.462 150 L N -0.108 121.120 121.223 0.010 0.000 2.093 150 L HA -0.059 4.281 4.340 0.000 0.000 0.208 150 L C 2.720 179.597 176.870 0.012 0.000 1.085 150 L CA 1.229 56.076 54.840 0.011 0.000 0.755 150 L CB -0.584 41.486 42.059 0.018 0.000 0.904 150 L HN 0.226 nan 8.230 nan 0.000 0.435 151 V N -0.040 119.883 119.914 0.015 0.000 2.358 151 V HA -0.314 3.807 4.120 0.000 0.000 0.246 151 V C 2.365 178.451 176.094 -0.013 0.000 1.047 151 V CA 2.068 64.367 62.300 -0.001 0.000 1.035 151 V CB -0.494 31.320 31.823 -0.015 0.000 0.658 151 V HN 0.568 nan 8.190 nan 0.000 0.452 152 D N -0.340 120.053 120.400 -0.012 0.000 2.158 152 D HA -0.165 4.476 4.640 0.000 0.000 0.197 152 D C 1.869 178.162 176.300 -0.012 0.000 0.995 152 D CA 1.714 55.705 54.000 -0.014 0.000 0.846 152 D CB 0.017 40.809 40.800 -0.015 0.000 0.941 152 D HN 0.540 nan 8.370 nan 0.000 0.456 153 G N 0.731 109.527 108.800 -0.007 0.000 2.363 153 G HA2 -0.382 3.578 3.960 0.000 0.000 0.238 153 G HA3 -0.382 3.578 3.960 0.000 0.000 0.238 153 G C 1.452 176.349 174.900 -0.006 0.000 1.062 153 G CA 0.513 45.610 45.100 -0.006 0.000 0.629 153 G HN 0.422 nan 8.290 nan 0.000 0.514 154 R N 0.290 120.786 120.500 -0.008 0.000 2.189 154 R HA 0.199 4.539 4.340 0.000 0.000 0.223 154 R C 2.537 178.834 176.300 -0.004 0.000 1.092 154 R CA 1.081 57.176 56.100 -0.008 0.000 0.989 154 R CB -0.353 29.939 30.300 -0.013 0.000 0.876 154 R HN 0.492 nan 8.270 nan 0.000 0.457 155 V N 1.148 121.060 119.914 -0.002 0.000 2.546 155 V HA -0.291 3.829 4.120 0.000 0.000 0.254 155 V C 2.121 178.218 176.094 0.006 0.000 1.076 155 V CA 2.107 64.408 62.300 0.003 0.000 1.087 155 V CB -0.372 31.451 31.823 0.002 0.000 0.674 155 V HN 0.416 nan 8.190 nan 0.000 0.470 156 A N -0.405 122.416 122.820 0.002 0.000 1.873 156 A HA -0.193 4.127 4.320 0.000 0.000 0.215 156 A C 1.961 179.550 177.584 0.008 0.000 1.186 156 A CA 1.780 53.818 52.037 0.001 0.000 0.616 156 A CB -0.546 18.452 19.000 -0.002 0.000 0.823 156 A HN 0.623 nan 8.150 nan 0.000 0.442 157 E N -0.281 119.924 120.200 0.008 0.000 2.106 157 E HA -0.080 4.270 4.350 0.000 0.000 0.192 157 E C 1.910 178.530 176.600 0.032 0.000 0.984 157 E CA 1.107 57.516 56.400 0.015 0.000 0.806 157 E CB -0.360 29.344 29.700 0.006 0.000 0.750 157 E HN 0.341 nan 8.360 nan 0.000 0.458 158 V N 1.132 121.065 119.914 0.032 0.000 2.295 158 V HA -0.299 3.821 4.120 0.000 0.000 0.246 158 V C 2.267 178.425 176.094 0.107 0.000 1.049 158 V CA 1.839 64.177 62.300 0.065 0.000 1.024 158 V CB -0.921 30.927 31.823 0.042 0.000 0.648 158 V HN 0.373 nan 8.190 nan 0.000 0.447 159 A N 0.193 123.050 122.820 0.061 0.000 1.892 159 A HA -0.230 4.090 4.320 0.000 0.000 0.218 159 A C 2.405 180.011 177.584 0.037 0.000 1.188 159 A CA 2.513 54.575 52.037 0.041 0.000 0.631 159 A CB -0.937 18.068 19.000 0.007 0.000 0.822 159 A HN 0.624 nan 8.150 nan 0.000 0.447 160 A N -1.345 121.495 122.820 0.034 0.000 2.015 160 A HA 0.076 4.396 4.320 0.000 0.000 0.219 160 A C 2.104 179.714 177.584 0.043 0.000 1.163 160 A CA 1.604 53.656 52.037 0.024 0.000 0.646 160 A CB -0.616 18.394 19.000 0.017 0.000 0.806 160 A HN 0.642 nan 8.150 nan 0.000 0.448 161 V N -1.145 118.823 119.914 0.089 0.000 3.623 161 V HA 0.338 4.458 4.120 0.000 0.000 0.271 161 V C 1.489 177.680 176.094 0.161 0.000 1.248 161 V CA 1.373 63.759 62.300 0.143 0.000 1.156 161 V CB -0.153 31.771 31.823 0.168 0.000 0.870 161 V HN 1.139 nan 8.190 nan 0.000 0.453 162 G N -0.495 108.352 108.800 0.078 0.000 2.163 162 G HA2 -0.252 3.708 3.960 0.000 0.000 0.213 162 G HA3 -0.252 3.708 3.960 0.000 0.000 0.213 162 G C 0.230 174.999 174.900 -0.219 0.000 0.991 162 G CA 0.130 45.172 45.100 -0.097 0.000 0.653 162 G HN 0.452 nan 8.290 nan 0.000 0.518 163 F N -0.159 119.784 119.950 -0.012 0.000 2.668 163 F HA 0.645 5.172 4.527 0.000 0.000 0.297 163 F C 0.699 176.493 175.800 -0.011 0.000 1.124 163 F CA -0.247 57.748 58.000 -0.009 0.000 1.353 163 F CB 0.988 39.984 39.000 -0.007 0.000 0.992 163 F HN 0.119 nan 8.300 nan 0.000 0.524 164 L N 0.934 122.211 121.223 0.091 0.000 2.489 164 L HA 0.349 4.689 4.340 0.000 0.000 0.257 164 L C -0.345 176.525 176.870 0.000 0.000 1.215 164 L CA -0.218 54.652 54.840 0.051 0.000 0.915 164 L CB 0.509 42.594 42.059 0.044 0.000 1.146 164 L HN -0.039 nan 8.230 nan 0.000 0.494 165 E N 1.485 121.679 120.200 -0.010 0.000 2.360 165 E HA 0.439 4.790 4.350 0.000 0.000 0.269 165 E C 0.400 176.975 176.600 -0.042 0.000 1.022 165 E CA 0.177 56.557 56.400 -0.034 0.000 0.887 165 E CB 1.003 30.681 29.700 -0.037 0.000 0.990 165 E HN 0.682 nan 8.360 nan 0.000 0.426 166 G N 3.243 111.998 108.800 -0.075 0.000 2.525 166 G HA2 0.305 4.265 3.960 0.000 0.000 0.287 166 G HA3 0.305 4.265 3.960 0.000 0.000 0.287 166 G C -2.216 172.614 174.900 -0.117 0.000 1.350 166 G CA -0.909 44.112 45.100 -0.131 0.000 1.039 166 G HN 0.381 nan 8.290 nan 0.000 0.513 167 P HA 0.209 nan 4.420 nan 0.000 0.271 167 P C -0.629 176.308 177.300 -0.605 0.000 1.218 167 P CA 0.011 62.828 63.100 -0.473 0.000 0.780 167 P CB 0.931 32.194 31.700 -0.729 0.000 0.901 168 L N 2.072 122.950 121.223 -0.574 0.000 2.289 168 L HA 0.453 4.793 4.340 0.000 0.000 0.285 168 L C -0.267 176.302 176.870 -0.502 0.000 1.049 168 L CA -0.514 54.075 54.840 -0.418 0.000 0.804 168 L CB 0.618 42.559 42.059 -0.197 0.000 1.195 168 L HN 0.386 nan 8.230 nan 0.000 0.428 169 W N 2.748 124.033 121.300 -0.026 0.000 2.656 169 W HA 0.670 5.330 4.660 0.000 0.000 0.327 169 W C -1.004 175.478 176.519 -0.062 0.000 1.041 169 W CA -0.859 56.464 57.345 -0.037 0.000 1.229 169 W CB 1.937 31.379 29.460 -0.030 0.000 1.397 169 W HN 0.034 nan 8.180 nan 0.000 0.479 170 V N 3.920 123.927 119.914 0.155 0.000 2.487 170 V HA 0.415 4.535 4.120 0.000 0.000 0.298 170 V C -2.184 173.867 176.094 -0.072 0.000 1.028 170 V CA -2.618 59.687 62.300 0.007 0.000 0.860 170 V CB 1.780 33.586 31.823 -0.027 0.000 0.991 170 V HN 0.264 nan 8.190 nan 0.000 0.427 171 P HA 0.100 nan 4.420 nan 0.000 0.269 171 P C 0.592 177.620 177.300 -0.454 0.000 1.209 171 P CA 0.119 62.917 63.100 -0.504 0.000 0.776 171 P CB 0.368 31.261 31.700 -1.346 0.000 0.876 172 H N 2.572 121.497 119.070 -0.242 0.000 2.319 172 H HA -0.243 4.313 4.556 0.000 0.000 0.297 172 H C 1.483 176.748 175.328 -0.106 0.000 1.097 172 H CA 1.981 57.963 56.048 -0.110 0.000 1.285 172 H CB -1.492 28.266 29.762 -0.007 0.000 1.368 172 H HN 0.450 nan 8.280 nan 0.000 0.495 173 F N 0.617 120.052 119.950 -0.858 0.000 2.269 173 F HA -0.021 4.506 4.527 0.000 0.000 0.301 173 F C 2.074 177.743 175.800 -0.218 0.000 1.082 173 F CA 0.644 58.343 58.000 -0.503 0.000 1.360 173 F CB -1.154 37.533 39.000 -0.521 0.000 1.041 173 F HN 0.115 nan 8.300 nan 0.000 0.512 174 V N 0.745 120.365 119.914 -0.491 0.000 2.295 174 V HA -0.249 3.871 4.120 0.000 0.000 0.246 174 V C 2.533 178.577 176.094 -0.083 0.000 1.049 174 V CA 1.733 63.913 62.300 -0.200 0.000 1.024 174 V CB -0.674 30.983 31.823 -0.276 0.000 0.648 174 V HN 0.412 nan 8.190 nan 0.000 0.447 175 L N 0.289 121.449 121.223 -0.104 0.000 2.027 175 L HA -0.147 4.193 4.340 0.000 0.000 0.206 175 L C 2.441 179.312 176.870 0.003 0.000 1.074 175 L CA 2.060 56.884 54.840 -0.026 0.000 0.745 175 L CB -0.877 41.173 42.059 -0.015 0.000 0.898 175 L HN 0.270 nan 8.230 nan 0.000 0.433 176 K N -0.676 119.727 120.400 0.005 0.000 2.160 176 K HA -0.274 4.046 4.320 0.000 0.000 0.206 176 K C 2.086 178.680 176.600 -0.010 0.000 1.047 176 K CA 1.951 58.254 56.287 0.026 0.000 0.930 176 K CB -0.066 32.468 32.500 0.057 0.000 0.720 176 K HN 0.489 nan 8.250 nan 0.000 0.450 177 E N 0.305 120.482 120.200 -0.037 0.000 2.051 177 E HA -0.123 4.227 4.350 0.000 0.000 0.189 177 E C 2.064 178.584 176.600 -0.134 0.000 0.979 177 E CA 0.675 56.985 56.400 -0.149 0.000 0.803 177 E CB 0.025 29.661 29.700 -0.107 0.000 0.761 177 E HN 0.290 nan 8.360 nan 0.000 0.451 178 L N 0.790 122.041 121.223 0.046 0.000 2.131 178 L HA -0.194 4.146 4.340 0.000 0.000 0.210 178 L C 2.652 179.597 176.870 0.125 0.000 1.092 178 L CA 0.852 55.790 54.840 0.163 0.000 0.759 178 L CB -0.254 41.881 42.059 0.126 0.000 0.903 178 L HN 0.184 nan 8.230 nan 0.000 0.435 179 Q N -1.027 118.813 119.800 0.065 0.000 2.269 179 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 179 Q C 2.005 178.038 176.000 0.055 0.000 0.946 179 Q CA 1.080 56.919 55.803 0.061 0.000 0.877 179 Q CB -0.083 28.684 28.738 0.049 0.000 0.963 179 Q HN 0.586 nan 8.270 nan 0.000 0.472 180 H N -0.501 118.521 119.070 -0.079 0.000 2.423 180 H HA -0.092 4.464 4.556 0.000 0.000 0.297 180 H C 1.293 176.590 175.328 -0.051 0.000 1.075 180 H CA 1.434 57.413 56.048 -0.115 0.000 1.342 180 H CB -0.005 29.630 29.762 -0.212 0.000 1.395 180 H HN 0.052 nan 8.280 nan 0.000 0.530 181 F N 0.490 120.406 119.950 -0.057 0.000 2.163 181 F HA 0.100 4.627 4.527 0.000 0.000 0.297 181 F C 2.770 178.520 175.800 -0.083 0.000 1.094 181 F CA 0.991 58.934 58.000 -0.095 0.000 1.290 181 F CB -1.196 37.799 39.000 -0.008 0.000 1.017 181 F HN 0.353 nan 8.300 nan 0.000 0.483 182 A N -0.363 122.545 122.820 0.146 0.000 1.972 182 A HA -0.168 4.152 4.320 0.000 0.000 0.219 182 A C 1.585 179.187 177.584 0.029 0.000 1.169 182 A CA 1.830 53.911 52.037 0.074 0.000 0.635 182 A CB -0.768 18.270 19.000 0.064 0.000 0.810 182 A HN 0.232 nan 8.150 nan 0.000 0.446 183 D N 0.132 120.534 120.400 0.003 0.000 2.338 183 D HA 0.082 4.722 4.640 0.000 0.000 0.239 183 D C 0.335 176.610 176.300 -0.041 0.000 1.095 183 D CA 0.340 54.328 54.000 -0.019 0.000 0.888 183 D CB -0.126 40.662 40.800 -0.020 0.000 0.899 183 D HN 0.250 nan 8.370 nan 0.000 0.525 184 S N 0.412 116.092 115.700 -0.034 0.000 2.537 184 S HA 0.055 4.525 4.470 0.000 0.000 0.275 184 S C 1.281 175.874 174.600 -0.013 0.000 1.272 184 S CA -0.559 57.621 58.200 -0.032 0.000 1.050 184 S CB 1.077 64.270 63.200 -0.011 0.000 0.961 184 S HN -0.032 nan 8.310 nan 0.000 0.496 185 Q N 1.757 121.550 119.800 -0.011 0.000 2.369 185 Q HA 0.013 4.353 4.340 0.000 0.000 0.206 185 Q C 0.146 176.143 176.000 -0.004 0.000 0.963 185 Q CA 0.535 56.336 55.803 -0.005 0.000 0.894 185 Q CB -0.232 28.505 28.738 -0.002 0.000 0.965 185 Q HN 0.683 nan 8.270 nan 0.000 0.475 186 D N 1.347 121.744 120.400 -0.005 0.000 2.325 186 D HA 0.048 4.688 4.640 0.000 0.000 0.251 186 D C -1.825 174.468 176.300 -0.012 0.000 1.196 186 D CA -1.856 52.139 54.000 -0.007 0.000 0.866 186 D CB 1.737 42.535 40.800 -0.004 0.000 1.101 186 D HN -0.090 nan 8.370 nan 0.000 0.476 187 P HA -0.069 nan 4.420 nan 0.000 0.218 187 P C 1.728 179.013 177.300 -0.025 0.000 1.149 187 P CA 0.391 63.482 63.100 -0.015 0.000 0.817 187 P CB 0.453 32.145 31.700 -0.013 0.000 0.785 188 L N -0.802 120.401 121.223 -0.033 0.000 1.994 188 L HA -0.149 4.191 4.340 0.000 0.000 0.208 188 L C 2.607 179.428 176.870 -0.083 0.000 1.071 188 L CA 1.701 56.510 54.840 -0.052 0.000 0.745 188 L CB -0.225 41.803 42.059 -0.051 0.000 0.892 188 L HN -0.177 nan 8.230 nan 0.000 0.431 189 R N -0.946 119.505 120.500 -0.082 0.000 2.092 189 R HA -0.168 4.172 4.340 0.000 0.000 0.231 189 R C 2.369 178.642 176.300 -0.045 0.000 1.119 189 R CA 1.234 57.264 56.100 -0.118 0.000 0.970 189 R CB -0.270 30.001 30.300 -0.048 0.000 0.864 189 R HN 0.326 nan 8.270 nan 0.000 0.440 190 R N 0.782 121.274 120.500 -0.013 0.000 2.083 190 R HA -0.113 4.227 4.340 0.000 0.000 0.237 190 R C 1.877 178.176 176.300 -0.002 0.000 1.137 190 R CA 1.779 57.883 56.100 0.007 0.000 0.951 190 R CB -0.217 30.083 30.300 0.001 0.000 0.851 190 R HN 0.190 nan 8.270 nan 0.000 0.434 191 A N 0.947 123.753 122.820 -0.023 0.000 2.206 191 A HA -0.072 4.248 4.320 0.000 0.000 0.211 191 A C 1.697 179.262 177.584 -0.032 0.000 1.158 191 A CA 1.112 53.136 52.037 -0.022 0.000 0.761 191 A CB -0.190 18.794 19.000 -0.025 0.000 0.801 191 A HN 0.580 nan 8.150 nan 0.000 0.473 192 K N -1.820 118.546 120.400 -0.057 0.000 2.365 192 K HA 0.204 4.524 4.320 0.000 0.000 0.195 192 K C 1.770 178.357 176.600 -0.022 0.000 1.079 192 K CA 0.792 57.033 56.287 -0.077 0.000 0.979 192 K CB -0.410 31.987 32.500 -0.172 0.000 0.929 192 K HN 0.095 nan 8.250 nan 0.000 0.523 193 G N 1.837 110.661 108.800 0.040 0.000 2.404 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 193 G C 1.616 176.564 174.900 0.080 0.000 1.174 193 G CA 0.467 45.657 45.100 0.149 0.000 0.780 193 G HN 0.238 nan 8.290 nan 0.000 0.537 194 R N -0.348 120.180 120.500 0.046 0.000 2.103 194 R HA -0.082 4.258 4.340 0.000 0.000 0.242 194 R C 2.682 178.994 176.300 0.020 0.000 1.142 194 R CA 1.492 57.609 56.100 0.028 0.000 0.960 194 R CB -0.109 30.200 30.300 0.014 0.000 0.858 194 R HN 0.172 nan 8.270 nan 0.000 0.439 195 R N -0.475 120.033 120.500 0.012 0.000 2.073 195 R HA 0.002 4.342 4.340 0.000 0.000 0.229 195 R C 2.096 178.404 176.300 0.013 0.000 1.120 195 R CA 1.681 57.784 56.100 0.005 0.000 0.967 195 R CB -1.009 29.285 30.300 -0.009 0.000 0.862 195 R HN 0.380 nan 8.270 nan 0.000 0.436 196 G N 0.384 109.201 108.800 0.028 0.000 2.469 196 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 196 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 196 G C 1.388 176.305 174.900 0.028 0.000 1.150 196 G CA 1.097 46.219 45.100 0.036 0.000 0.763 196 G HN 0.314 nan 8.290 nan 0.000 0.561 197 L N -0.161 121.081 121.223 0.031 0.000 2.056 197 L HA -0.021 4.320 4.340 0.000 0.000 0.207 197 L C 2.793 179.671 176.870 0.013 0.000 1.078 197 L CA 1.258 56.111 54.840 0.023 0.000 0.749 197 L CB -0.392 41.684 42.059 0.027 0.000 0.901 197 L HN 0.238 nan 8.230 nan 0.000 0.433 198 E N -0.013 120.193 120.200 0.011 0.000 2.077 198 E HA -0.210 4.140 4.350 0.000 0.000 0.193 198 E C 2.031 178.632 176.600 0.002 0.000 0.989 198 E CA 1.948 58.352 56.400 0.005 0.000 0.800 198 E CB 0.053 29.755 29.700 0.003 0.000 0.746 198 E HN 0.470 nan 8.360 nan 0.000 0.452 199 T N 1.870 116.426 114.554 0.003 0.000 2.720 199 T HA -0.176 4.174 4.350 0.000 0.000 0.268 199 T C 2.034 176.732 174.700 -0.004 0.000 1.037 199 T CA 1.197 63.297 62.100 -0.000 0.000 1.144 199 T CB -0.281 68.588 68.868 0.001 0.000 0.864 199 T HN 0.139 nan 8.240 nan 0.000 0.444 200 L N 0.768 121.990 121.223 -0.002 0.000 1.970 200 L HA -0.140 4.201 4.340 0.000 0.000 0.212 200 L C 2.998 179.861 176.870 -0.010 0.000 1.071 200 L CA 1.446 56.282 54.840 -0.007 0.000 0.751 200 L CB -0.598 41.459 42.059 -0.002 0.000 0.889 200 L HN 0.186 nan 8.230 nan 0.000 0.432 201 E N 0.305 120.502 120.200 -0.006 0.000 2.114 201 E HA -0.256 4.095 4.350 0.000 0.000 0.199 201 E C 2.323 178.917 176.600 -0.010 0.000 1.008 201 E CA 1.582 57.978 56.400 -0.007 0.000 0.810 201 E CB -0.111 29.588 29.700 -0.003 0.000 0.739 201 E HN 0.480 nan 8.360 nan 0.000 0.456 202 R N -0.065 120.429 120.500 -0.009 0.000 2.153 202 R HA 0.031 4.372 4.340 0.000 0.000 0.218 202 R C 2.565 178.856 176.300 -0.015 0.000 1.072 202 R CA 0.413 56.507 56.100 -0.010 0.000 0.990 202 R CB -0.148 30.148 30.300 -0.007 0.000 0.889 202 R HN 0.124 nan 8.270 nan 0.000 0.452 203 L N 0.470 121.682 121.223 -0.018 0.000 2.056 203 L HA -0.103 4.237 4.340 0.000 0.000 0.207 203 L C 1.967 178.814 176.870 -0.038 0.000 1.078 203 L CA 1.204 56.028 54.840 -0.028 0.000 0.749 203 L CB -0.207 41.834 42.059 -0.031 0.000 0.901 203 L HN 0.098 nan 8.230 nan 0.000 0.433 204 R N -0.136 120.343 120.500 -0.036 0.000 2.395 204 R HA -0.149 4.191 4.340 0.000 0.000 0.203 204 R C 1.405 177.684 176.300 -0.034 0.000 1.076 204 R CA 0.515 56.591 56.100 -0.040 0.000 1.059 204 R CB -0.101 30.180 30.300 -0.031 0.000 0.860 204 R HN 0.437 nan 8.270 nan 0.000 0.476 205 E N 0.298 120.481 120.200 -0.029 0.000 2.094 205 E HA 0.084 4.435 4.350 0.000 0.000 0.193 205 E C 1.895 178.477 176.600 -0.029 0.000 0.950 205 E CA 0.747 57.132 56.400 -0.025 0.000 0.842 205 E CB -0.073 29.616 29.700 -0.018 0.000 0.816 205 E HN 0.232 nan 8.360 nan 0.000 0.465 206 A N 0.541 123.344 122.820 -0.029 0.000 1.978 206 A HA 0.220 4.540 4.320 0.000 0.000 0.220 206 A C 1.005 178.563 177.584 -0.044 0.000 1.170 206 A CA 1.492 53.511 52.037 -0.030 0.000 0.636 206 A CB -0.213 18.774 19.000 -0.022 0.000 0.810 206 A HN 0.252 nan 8.150 nan 0.000 0.448 207 A N -2.010 120.776 122.820 -0.057 0.000 2.612 207 A HA 0.619 4.939 4.320 0.000 0.000 0.293 207 A C -3.188 174.338 177.584 -0.098 0.000 1.075 207 A CA -1.417 50.572 52.037 -0.080 0.000 0.680 207 A CB 0.314 19.259 19.000 -0.091 0.000 1.279 207 A HN -0.034 nan 8.150 nan 0.000 0.411 208 P HA 0.331 nan 4.420 nan 0.000 0.262 208 P C -0.886 176.291 177.300 -0.205 0.000 1.199 208 P CA 0.453 63.465 63.100 -0.147 0.000 0.763 208 P CB 0.306 31.907 31.700 -0.164 0.000 0.790 209 L N 3.124 124.248 121.223 -0.165 0.000 2.365 209 L HA 0.563 4.904 4.340 0.000 0.000 0.273 209 L C -0.389 176.398 176.870 -0.138 0.000 1.000 209 L CA -0.472 54.262 54.840 -0.176 0.000 0.819 209 L CB 1.847 43.843 42.059 -0.105 0.000 1.284 209 L HN 0.247 nan 8.230 nan 0.000 0.418 210 E N 3.008 123.124 120.200 -0.139 0.000 2.292 210 E HA 0.421 4.771 4.350 0.000 0.000 0.272 210 E C -1.619 175.065 176.600 0.140 0.000 0.881 210 E CA -0.818 55.587 56.400 0.008 0.000 0.754 210 E CB 2.456 32.182 29.700 0.043 0.000 1.201 210 E HN 0.441 nan 8.360 nan 0.000 0.425 211 V N 4.975 124.958 119.914 0.115 0.000 2.530 211 V HA 0.170 4.290 4.120 0.000 0.000 0.282 211 V C 0.184 176.368 176.094 0.150 0.000 1.048 211 V CA -0.263 62.104 62.300 0.112 0.000 0.997 211 V CB 0.783 32.645 31.823 0.066 0.000 0.987 211 V HN 0.592 nan 8.190 nan 0.000 0.477 212 L N 5.017 126.322 121.223 0.136 0.000 2.283 212 L HA 0.316 4.657 4.340 0.000 0.000 0.287 212 L C 0.965 177.907 176.870 0.119 0.000 1.073 212 L CA -0.209 54.688 54.840 0.095 0.000 0.822 212 L CB 0.792 42.870 42.059 0.032 0.000 1.186 212 L HN 0.651 nan 8.230 nan 0.000 0.436 213 E N 1.482 121.724 120.200 0.071 0.000 2.230 213 E HA -0.013 4.337 4.350 0.000 0.000 0.192 213 E C 1.170 177.753 176.600 -0.028 0.000 0.987 213 E CA 0.807 57.202 56.400 -0.009 0.000 0.841 213 E CB 0.175 29.843 29.700 -0.052 0.000 0.783 213 E HN 0.807 nan 8.360 nan 0.000 0.481 214 T N 1.355 115.920 114.554 0.018 0.000 2.992 214 T HA 0.307 4.657 4.350 0.000 0.000 0.299 214 T C -0.046 174.689 174.700 0.059 0.000 1.027 214 T CA -0.384 61.722 62.100 0.010 0.000 1.001 214 T CB -0.482 68.374 68.868 -0.019 0.000 1.005 214 T HN 0.005 nan 8.240 nan 0.000 0.599 215 T N 1.130 115.758 114.554 0.123 0.000 2.864 215 T HA 0.666 5.016 4.350 0.000 0.000 0.299 215 T C -2.057 172.721 174.700 0.129 0.000 1.011 215 T CA -1.300 60.904 62.100 0.173 0.000 0.975 215 T CB 1.927 70.999 68.868 0.340 0.000 0.962 215 T HN 0.234 nan 8.240 nan 0.000 0.448 216 P HA 0.322 nan 4.420 nan 0.000 0.219 216 P C 0.376 177.722 177.300 0.077 0.000 1.129 216 P CA 0.474 63.612 63.100 0.064 0.000 0.910 216 P CB 0.134 31.855 31.700 0.035 0.000 0.853 217 K N 1.038 121.507 120.400 0.115 0.000 2.201 217 K HA 0.622 4.942 4.320 0.000 0.000 0.278 217 K C 0.490 177.222 176.600 0.221 0.000 1.027 217 K CA -0.004 56.395 56.287 0.186 0.000 0.909 217 K CB -0.290 32.347 32.500 0.229 0.000 1.062 217 K HN 0.544 nan 8.250 nan 0.000 0.465 218 G N -0.516 108.393 108.800 0.181 0.000 2.697 218 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 218 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 218 G C 0.313 175.193 174.900 -0.034 0.000 1.179 218 G CA 0.887 46.023 45.100 0.060 0.000 0.765 218 G HN 1.363 nan 8.290 nan 0.000 0.649 219 E N -0.125 120.038 120.200 -0.062 0.000 2.175 219 E HA 0.551 4.901 4.350 0.000 0.000 0.195 219 E C 1.885 178.395 176.600 -0.150 0.000 0.934 219 E CA 1.846 58.195 56.400 -0.085 0.000 0.870 219 E CB -0.323 29.350 29.700 -0.045 0.000 0.838 219 E HN 2.264 nan 8.360 nan 0.000 0.474 220 S N -0.212 115.394 115.700 -0.156 0.000 2.614 220 S HA 0.326 4.796 4.470 0.000 0.000 0.265 220 S C 1.429 175.849 174.600 -0.301 0.000 1.303 220 S CA -0.016 58.071 58.200 -0.188 0.000 1.000 220 S CB 1.607 64.730 63.200 -0.129 0.000 0.935 220 S HN 0.232 nan 8.310 nan 0.000 0.551 221 V N 1.291 121.008 119.914 -0.328 0.000 2.287 221 V HA -0.187 3.934 4.120 0.000 0.000 0.248 221 V C 2.170 178.121 176.094 -0.238 0.000 1.053 221 V CA 2.355 64.394 62.300 -0.434 0.000 1.027 221 V CB -0.980 30.707 31.823 -0.227 0.000 0.646 221 V HN 0.856 nan 8.190 nan 0.000 0.447 222 D N -0.518 119.791 120.400 -0.152 0.000 2.117 222 D HA -0.193 4.447 4.640 0.000 0.000 0.197 222 D C 2.182 178.346 176.300 -0.226 0.000 0.987 222 D CA 1.449 55.375 54.000 -0.123 0.000 0.829 222 D CB -0.222 40.531 40.800 -0.078 0.000 0.961 222 D HN 0.572 nan 8.370 nan 0.000 0.460 223 E N 0.575 120.604 120.200 -0.284 0.000 2.110 223 E HA -0.157 4.193 4.350 0.000 0.000 0.193 223 E C 1.766 178.014 176.600 -0.586 0.000 0.988 223 E CA 0.815 56.927 56.400 -0.479 0.000 0.804 223 E CB 0.208 29.706 29.700 -0.338 0.000 0.745 223 E HN 0.156 nan 8.360 nan 0.000 0.458 224 K N 0.109 120.304 120.400 -0.342 0.000 2.103 224 K HA -0.076 4.245 4.320 0.000 0.000 0.204 224 K C 2.282 178.854 176.600 -0.046 0.000 1.052 224 K CA 0.717 56.894 56.287 -0.183 0.000 0.945 224 K CB -0.037 32.326 32.500 -0.230 0.000 0.722 224 K HN 0.182 nan 8.250 nan 0.000 0.443 225 L N 0.980 122.203 121.223 -0.001 0.000 2.042 225 L HA -0.223 4.117 4.340 0.000 0.000 0.210 225 L C 2.340 179.153 176.870 -0.096 0.000 1.076 225 L CA 1.141 56.001 54.840 0.033 0.000 0.749 225 L CB -0.463 41.627 42.059 0.052 0.000 0.893 225 L HN 0.154 nan 8.230 nan 0.000 0.432 226 L N -1.444 119.613 121.223 -0.277 0.000 1.994 226 L HA -0.214 4.126 4.340 0.000 0.000 0.208 226 L C 2.529 179.280 176.870 -0.199 0.000 1.071 226 L CA 1.292 55.908 54.840 -0.373 0.000 0.745 226 L CB -0.536 41.061 42.059 -0.771 0.000 0.892 226 L HN 0.115 nan 8.230 nan 0.000 0.431 227 F N -0.958 118.879 119.950 -0.188 0.000 2.234 227 F HA -0.179 4.348 4.527 0.000 0.000 0.299 227 F C 2.233 177.983 175.800 -0.083 0.000 1.087 227 F CA 0.466 58.392 58.000 -0.123 0.000 1.340 227 F CB -1.091 37.856 39.000 -0.089 0.000 1.031 227 F HN -0.036 nan 8.300 nan 0.000 0.500 228 L N 0.538 121.811 121.223 0.083 0.000 2.013 228 L HA -0.206 4.134 4.340 0.000 0.000 0.212 228 L C 2.558 179.411 176.870 -0.029 0.000 1.073 228 L CA 2.021 56.866 54.840 0.008 0.000 0.753 228 L CB -1.523 40.541 42.059 0.009 0.000 0.890 228 L HN 0.133 nan 8.230 nan 0.000 0.432 229 A N -1.139 121.676 122.820 -0.009 0.000 1.930 229 A HA -0.201 4.119 4.320 0.000 0.000 0.217 229 A C 2.417 180.011 177.584 0.016 0.000 1.175 229 A CA 1.555 53.594 52.037 0.003 0.000 0.627 229 A CB -0.425 18.581 19.000 0.010 0.000 0.815 229 A HN 0.417 nan 8.150 nan 0.000 0.443 230 R N -0.359 120.163 120.500 0.036 0.000 2.075 230 R HA -0.092 4.248 4.340 0.000 0.000 0.232 230 R C 1.582 177.892 176.300 0.016 0.000 1.126 230 R CA 1.422 57.550 56.100 0.046 0.000 0.963 230 R CB -0.345 30.007 30.300 0.086 0.000 0.858 230 R HN 0.432 nan 8.270 nan 0.000 0.435 231 D N 0.623 121.022 120.400 -0.001 0.000 2.117 231 D HA -0.121 4.519 4.640 0.000 0.000 0.197 231 D C 1.598 177.858 176.300 -0.067 0.000 0.987 231 D CA 1.203 55.180 54.000 -0.038 0.000 0.829 231 D CB 0.010 40.778 40.800 -0.052 0.000 0.961 231 D HN 0.175 nan 8.370 nan 0.000 0.460 232 L N 0.184 121.348 121.223 -0.098 0.000 2.592 232 L HA 0.097 4.437 4.340 0.000 0.000 0.227 232 L C 0.117 176.986 176.870 -0.000 0.000 1.127 232 L CA -0.002 54.772 54.840 -0.112 0.000 0.884 232 L CB -0.064 41.825 42.059 -0.283 0.000 1.065 232 L HN -0.154 nan 8.230 nan 0.000 0.457 233 E N 0.631 120.839 120.200 0.012 0.000 2.228 233 E HA -0.204 4.146 4.350 0.000 0.000 0.213 233 E C -0.064 176.579 176.600 0.073 0.000 1.282 233 E CA 0.835 57.261 56.400 0.042 0.000 0.707 233 E CB -0.995 28.729 29.700 0.041 0.000 1.150 233 E HN 0.479 nan 8.360 nan 0.000 0.362 234 A N -0.353 122.516 122.820 0.081 0.000 2.384 234 A HA 0.871 5.191 4.320 0.000 0.000 0.312 234 A C 0.006 177.645 177.584 0.092 0.000 1.113 234 A CA 0.027 52.139 52.037 0.125 0.000 0.779 234 A CB 1.682 20.820 19.000 0.230 0.000 1.307 234 A HN 0.371 nan 8.150 nan 0.000 0.436 235 A N 0.771 123.645 122.820 0.090 0.000 2.302 235 A HA 0.634 4.954 4.320 0.000 0.000 0.285 235 A C -0.050 177.573 177.584 0.066 0.000 1.105 235 A CA -0.386 51.691 52.037 0.067 0.000 0.816 235 A CB 0.044 19.079 19.000 0.059 0.000 1.067 235 A HN 0.828 nan 8.150 nan 0.000 0.489 236 L N 1.251 122.501 121.223 0.046 0.000 2.417 236 L HA 0.376 4.716 4.340 0.000 0.000 0.268 236 L C -0.614 176.275 176.870 0.032 0.000 1.158 236 L CA -0.335 54.526 54.840 0.036 0.000 0.819 236 L CB 1.149 43.218 42.059 0.017 0.000 1.112 236 L HN 0.413 nan 8.230 nan 0.000 0.458 237 V N 1.651 121.582 119.914 0.028 0.000 2.409 237 V HA 0.562 4.682 4.120 0.000 0.000 0.290 237 V C -0.187 175.911 176.094 0.006 0.000 1.017 237 V CA -0.382 61.928 62.300 0.017 0.000 0.841 237 V CB 1.504 33.340 31.823 0.021 0.000 1.003 237 V HN 0.848 nan 8.190 nan 0.000 0.426 238 T N 2.543 117.092 114.554 -0.008 0.000 2.942 238 T HA 0.341 4.692 4.350 0.000 0.000 0.327 238 T C -0.068 174.599 174.700 -0.054 0.000 1.360 238 T CA -0.487 61.600 62.100 -0.021 0.000 1.055 238 T CB 1.811 70.670 68.868 -0.015 0.000 1.261 238 T HN 0.449 nan 8.240 nan 0.000 0.485 239 N N 1.896 120.553 118.700 -0.072 0.000 2.336 239 N HA 0.097 4.837 4.740 0.000 0.000 0.189 239 N C -0.014 175.355 175.510 -0.236 0.000 1.113 239 N CA 0.009 52.975 53.050 -0.140 0.000 0.858 239 N CB 0.234 38.661 38.487 -0.101 0.000 0.970 239 N HN 0.686 nan 8.380 nan 0.000 0.471 240 D N 0.193 120.509 120.400 -0.140 0.000 2.346 240 D HA -0.032 4.608 4.640 0.000 0.000 0.260 240 D C 0.664 176.887 176.300 -0.129 0.000 1.252 240 D CA 0.044 53.980 54.000 -0.107 0.000 0.895 240 D CB 0.660 41.447 40.800 -0.022 0.000 1.097 240 D HN 0.268 nan 8.370 nan 0.000 0.489 241 H N 2.712 121.792 119.070 0.017 0.000 2.353 241 H HA -0.191 4.365 4.556 0.000 0.000 0.298 241 H C 2.000 177.339 175.328 0.018 0.000 1.103 241 H CA 2.339 58.397 56.048 0.016 0.000 1.293 241 H CB 0.294 30.063 29.762 0.012 0.000 1.372 241 H HN 0.594 nan 8.280 nan 0.000 0.501 242 A N 0.443 123.336 122.820 0.121 0.000 1.898 242 A HA -0.114 4.206 4.320 0.000 0.000 0.216 242 A C 2.230 179.846 177.584 0.052 0.000 1.181 242 A CA 1.302 53.385 52.037 0.076 0.000 0.620 242 A CB -0.593 18.440 19.000 0.055 0.000 0.819 242 A HN 0.326 nan 8.150 nan 0.000 0.442 243 L N -0.093 121.149 121.223 0.031 0.000 2.046 243 L HA -0.075 4.266 4.340 0.000 0.000 0.208 243 L C 2.252 179.135 176.870 0.023 0.000 1.077 243 L CA 1.592 56.440 54.840 0.015 0.000 0.747 243 L CB -0.640 41.418 42.059 -0.001 0.000 0.896 243 L HN 0.398 nan 8.230 nan 0.000 0.432 244 L N -0.776 120.458 121.223 0.018 0.000 2.079 244 L HA -0.207 4.134 4.340 0.000 0.000 0.210 244 L C 1.793 178.696 176.870 0.056 0.000 1.081 244 L CA 0.849 55.706 54.840 0.027 0.000 0.752 244 L CB -0.540 41.525 42.059 0.010 0.000 0.896 244 L HN 0.460 nan 8.230 nan 0.000 0.433 248 R N 0.497 121.056 120.500 0.098 0.000 2.091 248 R HA -0.047 4.293 4.340 0.000 0.000 0.238 248 R C 1.851 178.198 176.300 0.079 0.000 1.136 248 R CA 1.973 58.120 56.100 0.078 0.000 0.959 248 R CB -0.465 29.870 30.300 0.058 0.000 0.856 248 R HN 0.645 nan 8.270 nan 0.000 0.437 249 I N -0.666 119.951 120.570 0.079 0.000 2.202 249 I HA -0.279 3.891 4.170 0.000 0.000 0.242 249 I C 1.792 177.917 176.117 0.014 0.000 1.091 249 I CA 1.375 62.690 61.300 0.026 0.000 1.368 249 I CB -0.306 37.686 38.000 -0.012 0.000 1.058 249 I HN 0.109 nan 8.210 nan 0.000 0.410 250 Y N 1.218 121.543 120.300 0.042 0.000 2.497 250 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 250 Y C 1.887 177.821 175.900 0.055 0.000 1.137 250 Y CA 0.984 59.121 58.100 0.062 0.000 1.285 250 Y CB -0.491 38.015 38.460 0.077 0.000 0.991 250 Y HN 0.338 nan 8.280 nan 0.000 0.556 251 G N 0.465 109.372 108.800 0.180 0.000 2.246 251 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 251 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 251 G C -0.448 174.526 174.900 0.123 0.000 1.055 251 G CA 0.222 45.395 45.100 0.122 0.000 0.851 251 G HN 0.140 nan 8.290 nan 0.000 0.500 252 V N 0.308 120.299 119.914 0.129 0.000 2.383 252 V HA 0.425 4.546 4.120 0.000 0.000 0.275 252 V C 0.865 176.998 176.094 0.066 0.000 1.036 252 V CA -0.764 61.588 62.300 0.086 0.000 0.889 252 V CB 1.589 33.445 31.823 0.055 0.000 0.985 252 V HN 0.522 nan 8.190 nan 0.000 0.459 253 K N 4.227 124.661 120.400 0.057 0.000 2.484 253 K HA 0.422 4.742 4.320 0.000 0.000 0.280 253 K C -0.216 176.409 176.600 0.043 0.000 1.013 253 K CA 0.593 56.910 56.287 0.049 0.000 1.029 253 K CB 0.436 32.965 32.500 0.048 0.000 0.902 253 K HN 0.884 nan 8.250 nan 0.000 0.481 254 A N 5.361 128.204 122.820 0.038 0.000 2.398 254 A HA 0.527 4.847 4.320 0.000 0.000 0.301 254 A C -1.386 176.213 177.584 0.024 0.000 1.041 254 A CA -0.901 51.153 52.037 0.029 0.000 0.711 254 A CB 0.793 19.807 19.000 0.023 0.000 1.240 254 A HN 0.631 nan 8.150 nan 0.000 0.420 255 L N 1.802 123.038 121.223 0.021 0.000 2.295 255 L HA 0.631 4.971 4.340 0.000 0.000 0.285 255 L C 0.480 177.351 176.870 0.002 0.000 1.035 255 L CA -0.549 54.301 54.840 0.018 0.000 0.806 255 L CB 1.874 43.949 42.059 0.026 0.000 1.214 255 L HN 0.655 nan 8.230 nan 0.000 0.426 256 S N 2.947 118.643 115.700 -0.005 0.000 2.456 256 S HA 0.356 4.826 4.470 0.000 0.000 0.316 256 S C 1.247 175.835 174.600 -0.020 0.000 1.089 256 S CA -0.748 57.438 58.200 -0.025 0.000 1.101 256 S CB 0.774 63.952 63.200 -0.036 0.000 0.995 256 S HN 0.490 nan 8.310 nan 0.000 0.468 257 I N 3.883 124.439 120.570 -0.024 0.000 2.179 257 I HA -0.104 4.066 4.170 0.000 0.000 0.242 257 I C 2.647 178.749 176.117 -0.024 0.000 1.088 257 I CA 1.275 62.562 61.300 -0.022 0.000 1.357 257 I CB -1.126 36.863 38.000 -0.019 0.000 1.051 257 I HN 0.692 nan 8.210 nan 0.000 0.409 258 Q N 0.664 120.448 119.800 -0.028 0.000 2.096 258 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 258 Q C 2.361 178.357 176.000 -0.006 0.000 0.982 258 Q CA 2.097 57.891 55.803 -0.016 0.000 0.850 258 Q CB -0.396 28.334 28.738 -0.014 0.000 0.901 258 Q HN 0.544 nan 8.270 nan 0.000 0.422 259 A N 0.332 123.148 122.820 -0.006 0.000 1.930 259 A HA -0.158 4.162 4.320 0.000 0.000 0.217 259 A C 2.109 179.689 177.584 -0.007 0.000 1.175 259 A CA 1.273 53.312 52.037 0.004 0.000 0.627 259 A CB -0.645 18.362 19.000 0.010 0.000 0.815 259 A HN 0.362 nan 8.150 nan 0.000 0.443 260 L N -0.031 121.182 121.223 -0.017 0.000 1.989 260 L HA -0.133 4.207 4.340 0.000 0.000 0.211 260 L C 2.724 179.570 176.870 -0.040 0.000 1.071 260 L CA 2.354 57.175 54.840 -0.032 0.000 0.749 260 L CB -0.936 41.099 42.059 -0.040 0.000 0.890 260 L HN 0.357 nan 8.230 nan 0.000 0.431 261 A N -1.114 121.686 122.820 -0.033 0.000 1.883 261 A HA -0.314 4.007 4.320 0.000 0.000 0.217 261 A C 2.271 179.841 177.584 -0.024 0.000 1.186 261 A CA 1.924 53.941 52.037 -0.032 0.000 0.624 261 A CB -0.841 18.145 19.000 -0.024 0.000 0.822 261 A HN 0.605 nan 8.150 nan 0.000 0.444 262 Q N 0.007 119.799 119.800 -0.013 0.000 2.096 262 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 262 Q C 1.967 177.960 176.000 -0.012 0.000 0.982 262 Q CA 2.343 58.143 55.803 -0.006 0.000 0.850 262 Q CB -0.687 28.055 28.738 0.006 0.000 0.901 262 Q HN 0.571 nan 8.270 nan 0.000 0.422 263 A N -0.706 122.104 122.820 -0.017 0.000 2.019 263 A HA -0.067 4.253 4.320 0.000 0.000 0.219 263 A C 1.402 178.968 177.584 -0.029 0.000 1.164 263 A CA 1.221 53.246 52.037 -0.020 0.000 0.644 263 A CB -0.164 18.823 19.000 -0.022 0.000 0.805 263 A HN 0.396 nan 8.150 nan 0.000 0.449 264 L N -1.037 120.163 121.223 -0.039 0.000 2.728 264 L HA 0.234 4.575 4.340 0.000 0.000 0.238 264 L C 1.485 178.333 176.870 -0.036 0.000 1.143 264 L CA 0.347 55.158 54.840 -0.048 0.000 0.937 264 L CB -1.020 40.995 42.059 -0.074 0.000 1.225 264 L HN 0.415 nan 8.230 nan 0.000 0.507 265 R N 0.823 121.308 120.500 -0.026 0.000 2.679 265 R HA 0.591 4.931 4.340 0.000 0.000 0.268 265 R C -1.592 174.697 176.300 -0.018 0.000 1.044 265 R CA 0.149 56.237 56.100 -0.020 0.000 1.105 265 R CB -2.033 28.259 30.300 -0.014 0.000 0.989 265 R HN 0.311 nan 8.270 nan 0.000 0.447 266 P HA 0.000 nan 4.420 nan 0.000 0.216 266 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 266 P CB 0.000 31.693 31.700 -0.012 0.000 0.726