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 2itj_1_A DATA FIRST_RESID 132 DATA SEQUENCE VEDPKDFPSE LLSFLSHAVF SNRTLACFAI YTTKEKAALL YKKIMEKYSV DATA SEQUENCE TFISRHNSYN HNILFFLTPH RHRVSAINNY AQKLCTFSFL ICKGVNKEYL DATA SEQUENCE MYSALTRDPF SVIEESLPGG LKEHDFNP 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 132 V HA 0.000 nan 4.120 nan 0.000 0.244 132 V C 0.000 176.082 176.094 -0.020 0.000 1.182 132 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 132 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 133 E N 3.357 123.533 120.200 -0.041 0.000 2.961 133 E HA 0.474 4.829 4.350 0.008 0.000 0.254 133 E C -0.992 175.538 176.600 -0.116 0.000 1.192 133 E CA -0.898 55.467 56.400 -0.059 0.000 1.069 133 E CB 0.789 30.451 29.700 -0.064 0.000 1.338 133 E HN 0.767 nan 8.360 nan 0.000 0.596 134 D N 1.200 121.481 120.400 -0.198 0.000 2.193 134 D HA 0.272 4.916 4.640 0.008 0.000 0.249 134 D C -2.358 173.598 176.300 -0.573 0.000 1.034 134 D CA -1.570 52.136 54.000 -0.490 0.000 0.902 134 D CB 0.961 41.462 40.800 -0.498 0.000 1.182 134 D HN 0.011 nan 8.370 nan 0.000 0.436 135 P HA -0.007 nan 4.420 nan 0.000 0.263 135 P C 0.128 177.250 177.300 -0.298 0.000 1.175 135 P CA 0.181 63.004 63.100 -0.460 0.000 0.761 135 P CB 0.581 32.022 31.700 -0.433 0.000 0.794 136 K N 1.196 121.537 120.400 -0.099 0.000 2.374 136 K HA 0.181 4.505 4.320 0.008 0.000 0.196 136 K C 0.164 176.794 176.600 0.051 0.000 1.023 136 K CA 0.446 56.718 56.287 -0.025 0.000 1.103 136 K CB 0.251 32.742 32.500 -0.016 0.000 0.848 136 K HN 0.453 nan 8.250 nan 0.000 0.528 137 D N -2.132 118.326 120.400 0.096 0.000 2.764 137 D HA 0.104 4.748 4.640 0.008 0.000 0.293 137 D C -1.037 175.390 176.300 0.213 0.000 1.287 137 D CA -0.699 53.408 54.000 0.178 0.000 0.768 137 D CB 0.341 41.246 40.800 0.174 0.000 1.288 137 D HN -0.218 nan 8.370 nan 0.000 0.426 138 F N 0.612 120.645 119.950 0.139 0.000 2.485 138 F HA 0.305 4.835 4.527 0.006 0.000 0.327 138 F C -1.278 174.486 175.800 -0.061 0.000 1.203 138 F CA -0.629 57.308 58.000 -0.106 0.000 1.295 138 F CB -0.029 38.905 39.000 -0.110 0.000 1.191 138 F HN 0.038 nan 8.300 nan 0.000 0.588 139 P HA 0.023 nan 4.420 nan 0.000 0.267 139 P C 0.149 177.538 177.300 0.148 0.000 1.200 139 P CA 0.341 63.551 63.100 0.184 0.000 0.772 139 P CB 0.609 32.562 31.700 0.423 0.000 0.855 140 S N 1.558 117.312 115.700 0.090 0.000 2.374 140 S HA -0.230 4.245 4.470 0.008 0.000 0.227 140 S C 1.467 176.072 174.600 0.008 0.000 1.037 140 S CA 1.699 59.918 58.200 0.032 0.000 1.024 140 S CB -0.781 62.422 63.200 0.005 0.000 0.861 140 S HN 0.590 nan 8.310 nan 0.000 0.456 141 E N 1.310 121.563 120.200 0.088 0.000 2.233 141 E HA -0.131 4.224 4.350 0.008 0.000 0.199 141 E C 1.721 178.264 176.600 -0.095 0.000 1.004 141 E CA 0.975 57.423 56.400 0.080 0.000 0.819 141 E CB -0.379 29.503 29.700 0.302 0.000 0.738 141 E HN 0.531 nan 8.360 nan 0.000 0.478 142 L N -0.561 120.597 121.223 -0.109 0.000 2.463 142 L HA 0.133 4.477 4.340 0.008 0.000 0.219 142 L C 1.921 178.525 176.870 -0.443 0.000 1.088 142 L CA -0.027 54.626 54.840 -0.312 0.000 0.849 142 L CB -0.282 41.669 42.059 -0.179 0.000 1.012 142 L HN 0.083 nan 8.230 nan 0.000 0.468 143 L N 0.630 121.722 121.223 -0.218 0.000 2.151 143 L HA -0.280 4.065 4.340 0.008 0.000 0.215 143 L C 2.768 179.561 176.870 -0.129 0.000 1.084 143 L CA 1.835 56.630 54.840 -0.075 0.000 0.764 143 L CB -0.908 41.138 42.059 -0.023 0.000 0.891 143 L HN 0.466 nan 8.230 nan 0.000 0.435 144 S N -0.525 114.919 115.700 -0.426 0.000 2.515 144 S HA -0.074 4.401 4.470 0.008 0.000 0.231 144 S C 1.342 175.794 174.600 -0.246 0.000 0.987 144 S CA 0.500 58.487 58.200 -0.355 0.000 0.936 144 S CB -0.353 62.603 63.200 -0.407 0.000 0.766 144 S HN 0.400 nan 8.310 nan 0.000 0.528 145 F N 1.272 121.171 119.950 -0.084 0.000 2.695 145 F HA 0.553 5.083 4.527 0.006 0.000 0.303 145 F C 0.464 176.155 175.800 -0.181 0.000 1.091 145 F CA -1.175 56.745 58.000 -0.133 0.000 1.300 145 F CB -0.411 38.486 39.000 -0.172 0.000 1.071 145 F HN 0.103 nan 8.300 nan 0.000 0.578 146 L N -0.879 120.267 121.223 -0.127 0.000 2.322 146 L HA 0.527 4.872 4.340 0.008 0.000 0.269 146 L C 0.446 177.030 176.870 -0.476 0.000 1.012 146 L CA -1.051 53.606 54.840 -0.305 0.000 0.815 146 L CB 1.781 43.572 42.059 -0.446 0.000 1.295 146 L HN -0.172 nan 8.230 nan 0.000 0.438 147 S N -0.667 114.790 115.700 -0.405 0.000 2.562 147 S HA 0.290 4.764 4.470 0.008 0.000 0.275 147 S C 0.164 174.465 174.600 -0.499 0.000 1.281 147 S CA -0.469 57.526 58.200 -0.342 0.000 1.045 147 S CB 0.360 63.477 63.200 -0.139 0.000 0.962 147 S HN 0.623 nan 8.310 nan 0.000 0.503 148 H N 2.898 121.978 119.070 0.016 0.000 2.486 148 H HA 0.364 4.924 4.556 0.007 0.000 0.284 148 H C 0.185 175.537 175.328 0.039 0.000 1.103 148 H CA 0.056 56.122 56.048 0.030 0.000 1.089 148 H CB 0.107 29.887 29.762 0.030 0.000 1.603 148 H HN 0.591 nan 8.280 nan 0.000 0.557 149 A N 1.879 124.748 122.820 0.081 0.000 3.079 149 A HA 0.294 4.618 4.320 0.008 0.000 0.315 149 A C 1.523 179.132 177.584 0.042 0.000 1.334 149 A CA -0.434 51.661 52.037 0.096 0.000 1.048 149 A CB -0.629 18.428 19.000 0.095 0.000 1.156 149 A HN 0.210 nan 8.150 nan 0.000 0.523 150 V N -2.457 117.425 119.914 -0.053 0.000 3.383 150 V HA 0.000 4.125 4.120 0.008 0.000 0.272 150 V C 0.969 176.880 176.094 -0.305 0.000 1.181 150 V CA 1.391 63.574 62.300 -0.196 0.000 1.171 150 V CB -1.293 30.345 31.823 -0.308 0.000 0.800 150 V HN 0.566 nan 8.190 nan 0.000 0.515 151 F N 0.341 120.332 119.950 0.069 0.000 2.682 151 F HA 0.461 4.993 4.527 0.008 0.000 0.308 151 F C 1.642 177.474 175.800 0.053 0.000 1.093 151 F CA -0.267 57.767 58.000 0.057 0.000 1.244 151 F CB -0.025 39.005 39.000 0.050 0.000 1.052 151 F HN 0.144 nan 8.300 nan 0.000 0.573 152 S N 0.495 116.310 115.700 0.191 0.000 2.569 152 S HA -0.060 4.415 4.470 0.008 0.000 0.274 152 S C 1.213 175.885 174.600 0.119 0.000 1.353 152 S CA -0.031 58.251 58.200 0.136 0.000 1.023 152 S CB 0.428 63.686 63.200 0.098 0.000 0.876 152 S HN 0.281 nan 8.310 nan 0.000 0.540 153 N N 1.103 119.860 118.700 0.096 0.000 2.336 153 N HA 0.121 4.866 4.740 0.008 0.000 0.189 153 N C 0.426 175.980 175.510 0.073 0.000 1.113 153 N CA -0.005 53.095 53.050 0.083 0.000 0.858 153 N CB -0.045 38.483 38.487 0.068 0.000 0.970 153 N HN 0.582 nan 8.380 nan 0.000 0.471 154 R N 0.754 121.297 120.500 0.071 0.000 2.694 154 R HA 0.138 4.483 4.340 0.008 0.000 0.268 154 R C -0.251 176.098 176.300 0.082 0.000 1.061 154 R CA 0.158 56.295 56.100 0.061 0.000 1.133 154 R CB 0.376 30.705 30.300 0.048 0.000 1.020 154 R HN 0.071 nan 8.270 nan 0.000 0.475 155 T N 1.357 115.953 114.554 0.070 0.000 2.885 155 T HA 0.637 4.991 4.350 0.008 0.000 0.285 155 T C -0.603 174.136 174.700 0.066 0.000 1.019 155 T CA -0.910 61.251 62.100 0.102 0.000 1.010 155 T CB 1.429 70.340 68.868 0.071 0.000 1.022 155 T HN 0.316 nan 8.240 nan 0.000 0.466 156 L N 0.687 121.971 121.223 0.101 0.000 2.301 156 L HA 0.856 5.201 4.340 0.008 0.000 0.249 156 L C 0.919 177.683 176.870 -0.177 0.000 1.069 156 L CA -0.874 53.893 54.840 -0.123 0.000 0.865 156 L CB 1.174 43.022 42.059 -0.351 0.000 1.467 156 L HN 0.861 nan 8.230 nan 0.000 0.419 157 A N -1.040 121.569 122.820 -0.352 0.000 2.508 157 A HA 0.376 4.701 4.320 0.008 0.000 0.250 157 A C 0.075 177.376 177.584 -0.471 0.000 1.208 157 A CA 0.018 51.917 52.037 -0.231 0.000 0.960 157 A CB 0.037 18.979 19.000 -0.098 0.000 1.099 157 A HN 0.529 nan 8.150 nan 0.000 0.542 158 C N 0.269 119.054 119.300 -0.858 0.000 2.379 158 C HA 0.871 5.335 4.460 0.008 0.000 0.323 158 C C -1.424 172.834 174.990 -1.221 0.000 1.262 158 C CA -0.791 57.752 59.018 -0.793 0.000 1.581 158 C CB -0.165 27.333 27.740 -0.403 0.000 2.221 158 C HN 0.329 nan 8.230 nan 0.000 0.497 159 F N 3.004 122.559 119.950 -0.658 0.000 2.643 159 F HA 0.804 5.335 4.527 0.007 0.000 0.314 159 F C 0.197 175.518 175.800 -0.799 0.000 1.096 159 F CA -0.452 57.129 58.000 -0.699 0.000 0.953 159 F CB 1.654 40.218 39.000 -0.728 0.000 1.345 159 F HN 0.792 nan 8.300 nan 0.000 0.468 160 A N 1.447 124.178 122.820 -0.149 0.000 2.520 160 A HA 0.876 5.200 4.320 0.008 0.000 0.298 160 A C -1.636 176.213 177.584 0.442 0.000 1.051 160 A CA -0.487 51.593 52.037 0.071 0.000 0.690 160 A CB 1.287 20.283 19.000 -0.006 0.000 1.281 160 A HN 0.665 nan 8.150 nan 0.000 0.402 161 I N 1.636 122.546 120.570 0.567 0.000 2.545 161 I HA 0.333 4.508 4.170 0.008 0.000 0.292 161 I C -1.476 174.902 176.117 0.436 0.000 1.040 161 I CA -0.677 60.935 61.300 0.521 0.000 1.068 161 I CB 2.075 40.302 38.000 0.378 0.000 1.251 161 I HN 0.694 nan 8.210 nan 0.000 0.424 162 Y N 5.358 125.564 120.300 -0.156 0.000 2.334 162 Y HA 0.638 5.192 4.550 0.006 0.000 0.336 162 Y C -0.037 175.678 175.900 -0.310 0.000 0.960 162 Y CA -0.508 57.431 58.100 -0.269 0.000 1.164 162 Y CB 1.341 39.343 38.460 -0.764 0.000 1.155 162 Y HN 0.642 nan 8.280 nan 0.000 0.478 163 T N 2.341 116.619 114.554 -0.459 0.000 2.665 163 T HA 0.396 4.751 4.350 0.008 0.000 0.303 163 T C -0.726 173.526 174.700 -0.746 0.000 1.334 163 T CA -0.142 61.257 62.100 -1.167 0.000 1.011 163 T CB 0.553 69.058 68.868 -0.605 0.000 1.573 163 T HN 0.624 nan 8.240 nan 0.000 0.492 164 T N 0.421 114.605 114.554 -0.617 0.000 2.856 164 T HA 0.271 4.625 4.350 0.008 0.000 0.306 164 T C 1.366 176.100 174.700 0.058 0.000 1.062 164 T CA 0.067 62.154 62.100 -0.022 0.000 1.083 164 T CB 0.681 69.567 68.868 0.030 0.000 0.984 164 T HN 0.841 nan 8.240 nan 0.000 0.542 165 K N 1.148 121.640 120.400 0.153 0.000 1.987 165 K HA -0.243 4.082 4.320 0.008 0.000 0.216 165 K C 2.121 178.754 176.600 0.055 0.000 1.051 165 K CA 2.124 58.473 56.287 0.103 0.000 0.942 165 K CB -0.356 32.197 32.500 0.088 0.000 0.722 165 K HN 0.810 nan 8.250 nan 0.000 0.444 166 E N 0.248 120.473 120.200 0.043 0.000 2.065 166 E HA -0.218 4.137 4.350 0.008 0.000 0.201 166 E C 2.175 178.782 176.600 0.012 0.000 1.016 166 E CA 1.466 57.880 56.400 0.023 0.000 0.818 166 E CB 0.021 29.732 29.700 0.020 0.000 0.749 166 E HN 0.230 nan 8.360 nan 0.000 0.453 167 K N 0.337 120.731 120.400 -0.011 0.000 2.026 167 K HA -0.125 4.200 4.320 0.008 0.000 0.208 167 K C 2.132 178.735 176.600 0.005 0.000 1.048 167 K CA 1.112 57.381 56.287 -0.030 0.000 0.929 167 K CB -0.620 31.823 32.500 -0.095 0.000 0.713 167 K HN 0.123 nan 8.250 nan 0.000 0.439 168 A N 1.674 124.507 122.820 0.023 0.000 1.869 168 A HA -0.229 4.096 4.320 0.008 0.000 0.218 168 A C 2.459 180.113 177.584 0.117 0.000 1.203 168 A CA 2.904 54.995 52.037 0.090 0.000 0.638 168 A CB -0.993 18.077 19.000 0.117 0.000 0.831 168 A HN 0.346 nan 8.150 nan 0.000 0.450 169 A N -0.881 121.982 122.820 0.073 0.000 1.986 169 A HA -0.069 4.255 4.320 0.008 0.000 0.220 169 A C 2.151 179.807 177.584 0.121 0.000 1.171 169 A CA 1.970 54.048 52.037 0.068 0.000 0.640 169 A CB -0.582 18.428 19.000 0.017 0.000 0.811 169 A HN 0.979 nan 8.150 nan 0.000 0.451 170 L N -0.673 120.595 121.223 0.076 0.000 2.072 170 L HA 0.058 4.403 4.340 0.008 0.000 0.205 170 L C 2.032 178.938 176.870 0.060 0.000 1.079 170 L CA 1.581 56.453 54.840 0.054 0.000 0.752 170 L CB -0.583 41.483 42.059 0.012 0.000 0.906 170 L HN 0.329 nan 8.230 nan 0.000 0.436 171 L N -1.371 119.891 121.223 0.065 0.000 2.376 171 L HA -0.168 4.177 4.340 0.008 0.000 0.219 171 L C 2.345 179.263 176.870 0.082 0.000 1.133 171 L CA 0.781 55.655 54.840 0.057 0.000 0.816 171 L CB -0.640 41.458 42.059 0.064 0.000 0.933 171 L HN 0.376 nan 8.230 nan 0.000 0.449 172 Y N 1.124 121.428 120.300 0.006 0.000 2.163 172 Y HA -0.254 4.302 4.550 0.010 0.000 0.288 172 Y C 2.407 178.288 175.900 -0.032 0.000 1.136 172 Y CA 1.675 59.774 58.100 -0.002 0.000 1.147 172 Y CB 0.114 38.583 38.460 0.015 0.000 0.987 172 Y HN -0.058 nan 8.280 nan 0.000 0.509 173 K N 0.135 120.548 120.400 0.020 0.000 2.076 173 K HA -0.065 4.260 4.320 0.008 0.000 0.204 173 K C 2.032 178.576 176.600 -0.093 0.000 1.051 173 K CA 0.997 57.242 56.287 -0.071 0.000 0.949 173 K CB -0.061 32.454 32.500 0.024 0.000 0.726 173 K HN 0.012 nan 8.250 nan 0.000 0.443 174 K N 0.709 121.089 120.400 -0.033 0.000 2.002 174 K HA -0.045 4.280 4.320 0.008 0.000 0.209 174 K C 1.978 178.567 176.600 -0.020 0.000 1.048 174 K CA 1.135 57.429 56.287 0.011 0.000 0.930 174 K CB -0.445 32.095 32.500 0.067 0.000 0.714 174 K HN 0.090 nan 8.250 nan 0.000 0.438 175 I N 1.416 121.956 120.570 -0.050 0.000 2.286 175 I HA -0.238 3.937 4.170 0.008 0.000 0.248 175 I C 2.519 178.478 176.117 -0.263 0.000 1.115 175 I CA 1.056 62.248 61.300 -0.180 0.000 1.392 175 I CB -0.766 36.975 38.000 -0.432 0.000 1.065 175 I HN 0.253 nan 8.210 nan 0.000 0.418 176 M N 0.583 120.011 119.600 -0.287 0.000 2.108 176 M HA -0.258 4.227 4.480 0.008 0.000 0.261 176 M C 2.111 178.297 176.300 -0.190 0.000 1.066 176 M CA 1.907 57.044 55.300 -0.271 0.000 1.107 176 M CB -0.031 32.357 32.600 -0.353 0.000 1.356 176 M HN 0.203 nan 8.290 nan 0.000 0.406 177 E N -0.168 119.924 120.200 -0.180 0.000 2.021 177 E HA -0.209 4.146 4.350 0.008 0.000 0.189 177 E C 1.945 178.407 176.600 -0.230 0.000 0.980 177 E CA 1.041 57.345 56.400 -0.160 0.000 0.803 177 E CB -0.158 29.467 29.700 -0.124 0.000 0.766 177 E HN 0.257 nan 8.360 nan 0.000 0.449 178 K N 0.765 120.952 120.400 -0.354 0.000 2.052 178 K HA -0.205 4.120 4.320 0.008 0.000 0.215 178 K C 1.263 177.396 176.600 -0.778 0.000 1.053 178 K CA 1.714 57.582 56.287 -0.698 0.000 0.934 178 K CB -0.398 31.373 32.500 -1.214 0.000 0.717 178 K HN 0.179 nan 8.250 nan 0.000 0.450 179 Y N -0.046 120.087 120.300 -0.280 0.000 2.555 179 Y HA 0.334 4.888 4.550 0.007 0.000 0.259 179 Y C 0.388 176.271 175.900 -0.027 0.000 1.179 179 Y CA 0.070 58.079 58.100 -0.152 0.000 1.230 179 Y CB 0.142 38.488 38.460 -0.190 0.000 1.146 179 Y HN -0.053 nan 8.280 nan 0.000 0.526 180 S N 0.346 116.053 115.700 0.012 0.000 3.521 180 S HA -0.176 4.299 4.470 0.008 0.000 0.362 180 S C 0.479 175.113 174.600 0.057 0.000 1.044 180 S CA 0.339 58.554 58.200 0.025 0.000 1.091 180 S CB -2.177 61.057 63.200 0.057 0.000 0.908 180 S HN 0.473 nan 8.310 nan 0.000 0.473 181 V N -0.128 119.812 119.914 0.044 0.000 3.005 181 V HA -0.012 4.113 4.120 0.008 0.000 0.287 181 V C 1.526 177.647 176.094 0.045 0.000 1.344 181 V CA 1.163 63.500 62.300 0.062 0.000 1.410 181 V CB 0.127 31.946 31.823 -0.007 0.000 0.913 181 V HN 0.713 nan 8.190 nan 0.000 0.525 182 T N 0.366 114.965 114.554 0.075 0.000 3.051 182 T HA 0.323 4.677 4.350 0.008 0.000 0.255 182 T C -0.010 174.784 174.700 0.155 0.000 1.085 182 T CA 0.747 62.887 62.100 0.067 0.000 1.109 182 T CB -0.119 68.764 68.868 0.025 0.000 0.921 182 T HN 0.967 nan 8.240 nan 0.000 0.488 183 F N 0.205 120.148 119.950 -0.013 0.000 2.672 183 F HA 0.623 5.152 4.527 0.004 0.000 0.311 183 F C -2.436 173.418 175.800 0.090 0.000 1.113 183 F CA -1.956 56.054 58.000 0.016 0.000 0.996 183 F CB 1.859 40.844 39.000 -0.025 0.000 1.286 183 F HN -0.004 nan 8.300 nan 0.000 0.441 184 I N 4.096 124.316 120.570 -0.583 0.000 2.649 184 I HA 0.612 4.787 4.170 0.008 0.000 0.289 184 I C -1.829 174.203 176.117 -0.141 0.000 1.222 184 I CA -0.070 61.144 61.300 -0.144 0.000 1.046 184 I CB 1.782 39.688 38.000 -0.157 0.000 1.272 184 I HN 0.488 nan 8.210 nan 0.000 0.425 185 S N 6.934 122.815 115.700 0.302 0.000 2.526 185 S HA 0.763 5.237 4.470 0.008 0.000 0.293 185 S C -0.981 173.839 174.600 0.367 0.000 1.092 185 S CA -0.699 57.714 58.200 0.356 0.000 0.980 185 S CB 1.345 64.945 63.200 0.667 0.000 1.048 185 S HN 0.766 nan 8.310 nan 0.000 0.483 186 R N 2.870 123.371 120.500 0.001 0.000 2.445 186 R HA 0.488 4.833 4.340 0.008 0.000 0.308 186 R C -1.043 175.141 176.300 -0.193 0.000 0.961 186 R CA -0.451 55.655 56.100 0.010 0.000 0.862 186 R CB 0.614 30.812 30.300 -0.171 0.000 1.144 186 R HN 0.787 nan 8.270 nan 0.000 0.447 187 H N 2.466 121.644 119.070 0.181 0.000 2.690 187 H HA 0.257 4.816 4.556 0.006 0.000 0.368 187 H C -0.575 174.871 175.328 0.197 0.000 1.150 187 H CA -1.134 55.014 56.048 0.168 0.000 1.174 187 H CB 1.801 31.658 29.762 0.158 0.000 1.684 187 H HN 0.511 nan 8.280 nan 0.000 0.538 188 N N 1.200 120.065 118.700 0.277 0.000 2.497 188 N HA 0.010 4.754 4.740 0.008 0.000 0.268 188 N C -0.285 175.399 175.510 0.290 0.000 1.171 188 N CA 0.280 53.460 53.050 0.216 0.000 0.948 188 N CB 1.371 39.922 38.487 0.107 0.000 1.069 188 N HN 0.437 nan 8.380 nan 0.000 0.460 189 S N 3.198 119.090 115.700 0.320 0.000 2.461 189 S HA 0.204 4.678 4.470 0.008 0.000 0.216 189 S C -1.120 173.718 174.600 0.396 0.000 1.201 189 S CA -0.536 57.897 58.200 0.388 0.000 1.171 189 S CB -0.399 63.206 63.200 0.675 0.000 1.169 189 S HN 0.499 nan 8.310 nan 0.000 0.456 190 Y N 3.566 123.970 120.300 0.173 0.000 2.980 190 Y HA -0.266 4.292 4.550 0.012 0.000 0.199 190 Y C 1.024 176.956 175.900 0.054 0.000 1.319 190 Y CA 0.851 59.013 58.100 0.103 0.000 0.877 190 Y CB -2.109 36.429 38.460 0.131 0.000 1.259 190 Y HN 0.901 nan 8.280 nan 0.000 0.437 191 N N -2.033 116.725 118.700 0.097 0.000 2.965 191 N HA -0.231 4.513 4.740 0.008 0.000 0.232 191 N C -0.015 175.362 175.510 -0.223 0.000 0.913 191 N CA 1.644 54.647 53.050 -0.079 0.000 0.981 191 N CB -0.702 37.683 38.487 -0.170 0.000 1.077 191 N HN 0.725 nan 8.380 nan 0.000 0.589 192 H N -0.076 119.141 119.070 0.245 0.000 3.218 192 H HA 0.513 5.074 4.556 0.008 0.000 0.303 192 H C -0.085 175.420 175.328 0.294 0.000 1.605 192 H CA -0.327 55.867 56.048 0.244 0.000 1.298 192 H CB 0.826 30.734 29.762 0.244 0.000 1.856 192 H HN 0.025 nan 8.280 nan 0.000 0.656 193 N N -0.272 118.702 118.700 0.457 0.000 2.321 193 N HA 0.484 5.228 4.740 0.008 0.000 0.290 193 N C -1.107 174.708 175.510 0.508 0.000 1.212 193 N CA -0.507 52.786 53.050 0.404 0.000 0.767 193 N CB 2.626 41.263 38.487 0.250 0.000 1.494 193 N HN 0.215 nan 8.380 nan 0.000 0.479 194 I N 2.351 123.208 120.570 0.478 0.000 2.447 194 I HA 0.328 4.502 4.170 0.008 0.000 0.287 194 I C -0.841 175.579 176.117 0.505 0.000 1.023 194 I CA -0.493 61.102 61.300 0.493 0.000 1.083 194 I CB 1.788 40.013 38.000 0.375 0.000 1.245 194 I HN 0.286 nan 8.210 nan 0.000 0.434 195 L N 6.120 127.649 121.223 0.509 0.000 2.325 195 L HA 0.509 4.854 4.340 0.008 0.000 0.279 195 L C -0.973 176.258 176.870 0.603 0.000 1.054 195 L CA -0.592 54.593 54.840 0.575 0.000 0.804 195 L CB 1.648 44.051 42.059 0.574 0.000 1.200 195 L HN 0.446 nan 8.230 nan 0.000 0.436 196 F N 4.652 124.883 119.950 0.469 0.000 2.561 196 F HA 0.669 5.201 4.527 0.009 0.000 0.313 196 F C -1.261 174.771 175.800 0.386 0.000 1.126 196 F CA -0.916 57.248 58.000 0.273 0.000 0.918 196 F CB 1.397 40.586 39.000 0.316 0.000 1.199 196 F HN 0.262 nan 8.300 nan 0.000 0.444 197 F N 4.820 124.516 119.950 -0.423 0.000 2.641 197 F HA 0.752 5.283 4.527 0.006 0.000 0.308 197 F C -2.352 173.245 175.800 -0.339 0.000 1.105 197 F CA -1.629 56.206 58.000 -0.276 0.000 0.964 197 F CB 1.234 40.212 39.000 -0.037 0.000 1.294 197 F HN 0.375 nan 8.300 nan 0.000 0.442 198 L N 2.538 123.785 121.223 0.040 0.000 2.322 198 L HA 0.741 5.086 4.340 0.008 0.000 0.281 198 L C -0.038 176.924 176.870 0.153 0.000 1.014 198 L CA -0.839 54.000 54.840 -0.001 0.000 0.815 198 L CB 2.091 44.132 42.059 -0.030 0.000 1.247 198 L HN 0.922 nan 8.230 nan 0.000 0.421 199 T N -1.494 113.159 114.554 0.166 0.000 2.943 199 T HA 0.453 4.808 4.350 0.008 0.000 0.284 199 T C -2.078 172.693 174.700 0.119 0.000 1.015 199 T CA -1.905 60.333 62.100 0.231 0.000 1.042 199 T CB 1.994 71.101 68.868 0.400 0.000 1.055 199 T HN 0.304 nan 8.240 nan 0.000 0.500 200 P HA 0.086 nan 4.420 nan 0.000 0.220 200 P C -0.108 176.981 177.300 -0.351 0.000 1.152 200 P CA 1.063 64.098 63.100 -0.109 0.000 0.812 200 P CB 0.023 31.683 31.700 -0.067 0.000 0.792 201 H N -2.105 116.997 119.070 0.054 0.000 2.858 201 H HA 0.546 5.106 4.556 0.007 0.000 0.318 201 H C 0.306 175.577 175.328 -0.095 0.000 1.419 201 H CA -0.811 55.205 56.048 -0.052 0.000 1.373 201 H CB 0.955 30.645 29.762 -0.120 0.000 1.915 201 H HN -0.301 nan 8.280 nan 0.000 0.704 202 R N 0.809 121.268 120.500 -0.068 0.000 2.532 202 R HA 0.446 4.790 4.340 0.008 0.000 0.295 202 R C -0.724 175.430 176.300 -0.245 0.000 0.968 202 R CA -0.716 55.348 56.100 -0.060 0.000 0.916 202 R CB 1.162 31.451 30.300 -0.018 0.000 1.124 202 R HN 0.641 nan 8.270 nan 0.000 0.463 203 H N 1.102 120.302 119.070 0.217 0.000 2.985 203 H HA 0.350 4.910 4.556 0.007 0.000 0.360 203 H C -0.433 175.009 175.328 0.189 0.000 1.221 203 H CA -0.954 55.176 56.048 0.136 0.000 1.121 203 H CB 1.964 31.697 29.762 -0.049 0.000 1.854 203 H HN 0.250 nan 8.280 nan 0.000 0.551 204 R N 0.570 121.198 120.500 0.213 0.000 2.308 204 R HA 0.166 4.510 4.340 0.008 0.000 0.305 204 R C 1.120 177.452 176.300 0.053 0.000 1.053 204 R CA -0.391 55.800 56.100 0.152 0.000 0.957 204 R CB 1.417 31.781 30.300 0.108 0.000 1.022 204 R HN 0.287 nan 8.270 nan 0.000 0.461 205 V N 1.908 121.886 119.914 0.107 0.000 2.527 205 V HA -0.308 3.816 4.120 0.008 0.000 0.255 205 V C 2.334 178.377 176.094 -0.086 0.000 1.081 205 V CA 2.245 64.529 62.300 -0.026 0.000 1.092 205 V CB -0.409 31.468 31.823 0.089 0.000 0.673 205 V HN 0.865 nan 8.190 nan 0.000 0.470 206 S N -0.229 115.463 115.700 -0.013 0.000 2.374 206 S HA -0.228 4.247 4.470 0.008 0.000 0.227 206 S C 2.018 176.622 174.600 0.006 0.000 1.037 206 S CA 1.794 60.001 58.200 0.012 0.000 1.024 206 S CB -0.245 63.004 63.200 0.082 0.000 0.861 206 S HN 0.687 nan 8.310 nan 0.000 0.456 207 A N 0.603 123.417 122.820 -0.010 0.000 2.072 207 A HA 0.239 4.563 4.320 0.008 0.000 0.216 207 A C 1.810 179.376 177.584 -0.030 0.000 1.156 207 A CA 0.445 52.488 52.037 0.010 0.000 0.701 207 A CB -0.255 18.773 19.000 0.047 0.000 0.816 207 A HN 0.558 nan 8.150 nan 0.000 0.458 208 I N 0.274 120.721 120.570 -0.205 0.000 2.928 208 I HA -0.080 4.094 4.170 0.008 0.000 0.266 208 I C 1.927 178.030 176.117 -0.024 0.000 1.234 208 I CA 1.218 62.364 61.300 -0.258 0.000 1.483 208 I CB -1.281 36.299 38.000 -0.700 0.000 1.097 208 I HN 0.389 nan 8.210 nan 0.000 0.455 209 N N 1.340 120.023 118.700 -0.028 0.000 2.305 209 N HA -0.081 4.663 4.740 0.008 0.000 0.179 209 N C 1.573 177.104 175.510 0.036 0.000 1.019 209 N CA 0.913 53.969 53.050 0.010 0.000 0.869 209 N CB 0.059 38.535 38.487 -0.019 0.000 1.000 209 N HN 0.092 nan 8.380 nan 0.000 0.431 210 N N -0.247 118.486 118.700 0.054 0.000 2.120 210 N HA -0.197 4.548 4.740 0.008 0.000 0.188 210 N C 1.422 176.978 175.510 0.077 0.000 1.024 210 N CA 0.904 53.992 53.050 0.063 0.000 0.852 210 N CB -0.523 38.010 38.487 0.077 0.000 1.003 210 N HN 0.385 nan 8.380 nan 0.000 0.424 211 Y N 1.577 121.880 120.300 0.006 0.000 2.181 211 Y HA -0.096 4.458 4.550 0.007 0.000 0.288 211 Y C 2.293 178.188 175.900 -0.008 0.000 1.146 211 Y CA 1.589 59.690 58.100 0.001 0.000 1.164 211 Y CB -0.560 37.923 38.460 0.039 0.000 0.982 211 Y HN 0.066 nan 8.280 nan 0.000 0.515 212 A N 0.405 123.210 122.820 -0.025 0.000 1.858 212 A HA -0.223 4.102 4.320 0.008 0.000 0.216 212 A C 2.118 179.609 177.584 -0.155 0.000 1.190 212 A CA 1.875 53.844 52.037 -0.114 0.000 0.617 212 A CB -0.765 18.250 19.000 0.025 0.000 0.827 212 A HN 0.548 nan 8.150 nan 0.000 0.443 213 Q N -0.033 119.714 119.800 -0.088 0.000 2.061 213 Q HA -0.226 4.118 4.340 0.008 0.000 0.204 213 Q C 2.010 177.946 176.000 -0.107 0.000 0.984 213 Q CA 1.803 57.557 55.803 -0.082 0.000 0.846 213 Q CB -0.607 28.105 28.738 -0.043 0.000 0.902 213 Q HN 0.802 nan 8.270 nan 0.000 0.421 214 K N 0.848 121.175 120.400 -0.122 0.000 1.998 214 K HA -0.198 4.126 4.320 0.008 0.000 0.228 214 K C 0.745 177.263 176.600 -0.137 0.000 1.053 214 K CA 1.508 57.721 56.287 -0.124 0.000 0.988 214 K CB -0.368 32.036 32.500 -0.161 0.000 0.735 214 K HN 0.174 nan 8.250 nan 0.000 0.448 215 L N 0.820 121.914 121.223 -0.215 0.000 2.583 215 L HA 0.162 4.506 4.340 0.008 0.000 0.239 215 L C -0.060 176.729 176.870 -0.135 0.000 1.347 215 L CA -0.546 54.191 54.840 -0.172 0.000 1.246 215 L CB 0.157 42.074 42.059 -0.236 0.000 1.496 215 L HN 0.341 nan 8.230 nan 0.000 0.413 216 C N -0.378 118.868 119.300 -0.091 0.000 2.474 216 C HA 0.199 4.663 4.460 0.008 0.000 0.270 216 C C 0.597 175.557 174.990 -0.050 0.000 0.860 216 C CA -0.361 58.614 59.018 -0.072 0.000 0.818 216 C CB -0.983 26.693 27.740 -0.107 0.000 1.638 216 C HN 0.649 nan 8.230 nan 0.000 0.729 217 T N 0.540 115.094 114.554 0.000 0.000 2.849 217 T HA 0.548 4.903 4.350 0.008 0.000 0.276 217 T C 0.606 175.354 174.700 0.079 0.000 0.971 217 T CA 0.053 62.124 62.100 -0.049 0.000 0.949 217 T CB 0.181 68.998 68.868 -0.085 0.000 1.093 217 T HN 0.562 nan 8.240 nan 0.000 0.545 218 F N -0.082 119.859 119.950 -0.017 0.000 3.100 218 F HA -0.220 4.311 4.527 0.007 0.000 0.283 218 F C 0.594 176.392 175.800 -0.003 0.000 0.841 218 F CA 0.275 58.272 58.000 -0.004 0.000 1.026 218 F CB -2.094 36.904 39.000 -0.004 0.000 1.209 218 F HN 0.318 nan 8.300 nan 0.000 0.487 219 S N -0.610 115.133 115.700 0.070 0.000 2.548 219 S HA 0.607 5.082 4.470 0.008 0.000 0.276 219 S C -0.450 174.122 174.600 -0.048 0.000 1.129 219 S CA -0.926 57.282 58.200 0.014 0.000 0.931 219 S CB 1.420 64.585 63.200 -0.058 0.000 1.068 219 S HN 0.251 nan 8.310 nan 0.000 0.480 220 F N 2.710 122.593 119.950 -0.112 0.000 2.506 220 F HA 0.740 5.271 4.527 0.006 0.000 0.351 220 F C -0.506 175.194 175.800 -0.167 0.000 1.136 220 F CA -0.510 57.398 58.000 -0.154 0.000 1.298 220 F CB 0.331 39.199 39.000 -0.221 0.000 1.145 220 F HN 0.507 nan 8.300 nan 0.000 0.593 221 L N 5.917 127.037 121.223 -0.170 0.000 2.562 221 L HA 0.553 4.897 4.340 0.008 0.000 0.266 221 L C -1.720 175.132 176.870 -0.031 0.000 0.949 221 L CA -0.484 54.214 54.840 -0.236 0.000 0.879 221 L CB 1.492 43.451 42.059 -0.167 0.000 1.278 221 L HN 0.805 nan 8.230 nan 0.000 0.404 222 I N 4.539 125.096 120.570 -0.022 0.000 2.436 222 I HA 0.402 4.576 4.170 0.008 0.000 0.289 222 I C -0.815 175.377 176.117 0.124 0.000 1.010 222 I CA -0.521 60.797 61.300 0.030 0.000 1.098 222 I CB 1.940 39.910 38.000 -0.049 0.000 1.266 222 I HN 0.547 nan 8.210 nan 0.000 0.434 223 C N 6.943 126.377 119.300 0.223 0.000 2.498 223 C HA 0.695 5.160 4.460 0.008 0.000 0.316 223 C C -0.655 174.506 174.990 0.284 0.000 1.209 223 C CA -0.349 58.846 59.018 0.294 0.000 1.518 223 C CB 0.821 28.647 27.740 0.142 0.000 2.147 223 C HN 0.857 nan 8.230 nan 0.000 0.483 224 K N 3.043 123.610 120.400 0.278 0.000 2.556 224 K HA 0.556 4.880 4.320 0.008 0.000 0.274 224 K C -0.382 176.288 176.600 0.116 0.000 0.966 224 K CA -0.543 55.819 56.287 0.124 0.000 0.865 224 K CB 1.812 34.319 32.500 0.013 0.000 1.444 224 K HN 0.824 nan 8.250 nan 0.000 0.433 225 G N 0.577 109.431 108.800 0.090 0.000 2.444 225 G HA2 0.443 4.408 3.960 0.008 0.000 0.268 225 G HA3 0.443 4.408 3.960 0.008 0.000 0.268 225 G C -0.567 174.238 174.900 -0.158 0.000 1.203 225 G CA -0.418 44.690 45.100 0.013 0.000 0.835 225 G HN 0.206 nan 8.290 nan 0.000 0.543 226 V N 2.597 122.369 119.914 -0.237 0.000 2.427 226 V HA 0.197 4.322 4.120 0.008 0.000 0.286 226 V C 0.515 176.530 176.094 -0.132 0.000 1.034 226 V CA -0.809 61.396 62.300 -0.159 0.000 0.893 226 V CB 1.517 33.293 31.823 -0.078 0.000 0.982 226 V HN 0.781 nan 8.190 nan 0.000 0.452 227 N N 2.425 121.075 118.700 -0.083 0.000 2.349 227 N HA 0.053 4.797 4.740 0.008 0.000 0.180 227 N C 0.544 176.026 175.510 -0.047 0.000 1.024 227 N CA 0.469 53.483 53.050 -0.060 0.000 0.869 227 N CB 0.200 38.664 38.487 -0.038 0.000 1.022 227 N HN 0.363 nan 8.380 nan 0.000 0.433 228 K N 2.247 122.629 120.400 -0.029 0.000 2.180 228 K HA 0.154 4.479 4.320 0.008 0.000 0.250 228 K C 0.477 176.963 176.600 -0.189 0.000 1.135 228 K CA -0.014 56.210 56.287 -0.105 0.000 1.037 228 K CB 0.649 33.096 32.500 -0.089 0.000 1.624 228 K HN 0.063 nan 8.250 nan 0.000 0.382 229 E N 0.304 120.413 120.200 -0.152 0.000 2.012 229 E HA -0.250 4.104 4.350 0.008 0.000 0.197 229 E C 1.295 177.657 176.600 -0.396 0.000 1.007 229 E CA 1.523 57.865 56.400 -0.096 0.000 0.816 229 E CB -0.489 29.244 29.700 0.054 0.000 0.762 229 E HN 0.553 nan 8.360 nan 0.000 0.451 230 Y N 1.115 120.840 120.300 -0.958 0.000 2.128 230 Y HA -0.200 4.354 4.550 0.007 0.000 0.284 230 Y C 1.928 177.479 175.900 -0.583 0.000 1.154 230 Y CA 1.493 59.030 58.100 -0.939 0.000 1.149 230 Y CB -0.398 37.551 38.460 -0.851 0.000 0.976 230 Y HN -0.017 nan 8.280 nan 0.000 0.505 231 L N -0.912 119.882 121.223 -0.716 0.000 2.042 231 L HA -0.285 4.060 4.340 0.008 0.000 0.210 231 L C 2.531 178.652 176.870 -1.248 0.000 1.076 231 L CA 1.735 55.947 54.840 -1.047 0.000 0.749 231 L CB -0.624 40.733 42.059 -1.170 0.000 0.893 231 L HN 0.351 nan 8.230 nan 0.000 0.432 232 M N -0.621 118.420 119.600 -0.933 0.000 2.059 232 M HA -0.280 4.205 4.480 0.008 0.000 0.259 232 M C 2.257 178.126 176.300 -0.718 0.000 1.072 232 M CA 1.956 56.908 55.300 -0.579 0.000 1.117 232 M CB -0.733 31.729 32.600 -0.231 0.000 1.320 232 M HN 0.200 nan 8.290 nan 0.000 0.408 233 Y N -0.261 119.396 120.300 -1.073 0.000 2.070 233 Y HA -0.229 4.327 4.550 0.009 0.000 0.280 233 Y C 2.685 178.153 175.900 -0.719 0.000 1.148 233 Y CA 2.482 59.896 58.100 -1.144 0.000 1.125 233 Y CB -1.301 36.537 38.460 -1.036 0.000 0.975 233 Y HN 0.409 nan 8.280 nan 0.000 0.492 234 S N 0.102 115.234 115.700 -0.948 0.000 2.392 234 S HA -0.288 4.187 4.470 0.008 0.000 0.232 234 S C 2.197 176.419 174.600 -0.629 0.000 1.041 234 S CA 1.651 59.313 58.200 -0.897 0.000 1.026 234 S CB -0.968 61.581 63.200 -1.086 0.000 0.845 234 S HN 0.682 nan 8.310 nan 0.000 0.465 235 A N 0.736 123.215 122.820 -0.568 0.000 2.015 235 A HA 0.187 4.512 4.320 0.008 0.000 0.219 235 A C 2.060 179.459 177.584 -0.307 0.000 1.163 235 A CA 0.916 52.772 52.037 -0.302 0.000 0.646 235 A CB -0.512 18.404 19.000 -0.139 0.000 0.806 235 A HN 0.589 nan 8.150 nan 0.000 0.448 236 L N 0.099 120.970 121.223 -0.586 0.000 2.552 236 L HA -0.052 4.292 4.340 0.008 0.000 0.227 236 L C 2.333 179.011 176.870 -0.320 0.000 1.146 236 L CA 1.427 55.857 54.840 -0.684 0.000 0.858 236 L CB -0.261 41.063 42.059 -1.225 0.000 0.969 236 L HN 0.661 nan 8.230 nan 0.000 0.451 237 T N -3.996 110.367 114.554 -0.319 0.000 3.040 237 T HA 0.168 4.522 4.350 0.008 0.000 0.250 237 T C 0.925 175.595 174.700 -0.051 0.000 1.058 237 T CA -0.372 61.637 62.100 -0.151 0.000 0.988 237 T CB 0.272 68.957 68.868 -0.303 0.000 0.993 237 T HN 0.143 nan 8.240 nan 0.000 0.519 238 R N 1.218 121.700 120.500 -0.030 0.000 2.828 238 R HA 0.454 4.799 4.340 0.008 0.000 0.264 238 R C -0.680 175.656 176.300 0.059 0.000 1.022 238 R CA -0.985 55.120 56.100 0.008 0.000 1.021 238 R CB 0.711 31.001 30.300 -0.017 0.000 1.163 238 R HN 0.188 nan 8.270 nan 0.000 0.494 239 D N 1.506 121.902 120.400 -0.006 0.000 2.478 239 D HA -0.022 4.623 4.640 0.008 0.000 0.234 239 D C -1.485 174.755 176.300 -0.101 0.000 1.154 239 D CA -0.855 53.096 54.000 -0.081 0.000 0.874 239 D CB 1.052 41.811 40.800 -0.069 0.000 1.198 239 D HN 0.209 nan 8.370 nan 0.000 0.455 240 P HA 0.087 nan 4.420 nan 0.000 0.242 240 P C -0.436 176.436 177.300 -0.713 0.000 1.197 240 P CA 0.455 63.198 63.100 -0.595 0.000 0.765 240 P CB 0.023 31.239 31.700 -0.807 0.000 0.936 241 F N 0.084 119.953 119.950 -0.134 0.000 2.410 241 F HA 0.550 5.080 4.527 0.006 0.000 0.324 241 F C 0.998 176.774 175.800 -0.040 0.000 1.093 241 F CA -0.436 57.506 58.000 -0.096 0.000 1.028 241 F CB 0.731 39.679 39.000 -0.086 0.000 1.309 241 F HN -0.292 nan 8.300 nan 0.000 0.499 242 S N -0.887 114.962 115.700 0.248 0.000 2.556 242 S HA 0.520 4.995 4.470 0.008 0.000 0.280 242 S C -1.131 173.598 174.600 0.215 0.000 1.141 242 S CA -1.268 57.033 58.200 0.168 0.000 0.883 242 S CB 0.501 63.744 63.200 0.072 0.000 1.103 242 S HN 0.877 nan 8.310 nan 0.000 0.453 243 V N 0.893 120.893 119.914 0.144 0.000 2.775 243 V HA 0.555 4.679 4.120 0.008 0.000 0.299 243 V C 0.664 176.725 176.094 -0.055 0.000 1.062 243 V CA -0.255 62.017 62.300 -0.045 0.000 1.063 243 V CB 0.132 31.943 31.823 -0.021 0.000 0.994 243 V HN 0.994 nan 8.190 nan 0.000 0.483 244 I N 1.808 122.297 120.570 -0.135 0.000 3.883 244 I HA 0.325 4.499 4.170 0.008 0.000 0.305 244 I C 0.776 176.817 176.117 -0.127 0.000 1.247 244 I CA 0.526 61.768 61.300 -0.097 0.000 1.350 244 I CB 0.330 38.273 38.000 -0.096 0.000 1.194 244 I HN 1.051 nan 8.210 nan 0.000 0.441 245 E N 1.781 121.874 120.200 -0.178 0.000 2.389 245 E HA 0.351 4.706 4.350 0.008 0.000 0.281 245 E C -1.520 175.015 176.600 -0.108 0.000 1.111 245 E CA -0.956 55.353 56.400 -0.153 0.000 0.869 245 E CB 1.425 30.959 29.700 -0.277 0.000 1.259 245 E HN 0.173 nan 8.360 nan 0.000 0.434 246 E N 0.667 120.884 120.200 0.029 0.000 2.388 246 E HA 0.211 4.566 4.350 0.008 0.000 0.289 246 E C 0.015 176.630 176.600 0.023 0.000 0.944 246 E CA -0.321 56.110 56.400 0.052 0.000 0.792 246 E CB 1.460 31.280 29.700 0.200 0.000 1.239 246 E HN 0.582 nan 8.360 nan 0.000 0.412 247 S N 3.262 118.866 115.700 -0.161 0.000 2.399 247 S HA -0.230 4.245 4.470 0.008 0.000 0.235 247 S C 0.961 175.583 174.600 0.035 0.000 1.063 247 S CA 1.088 59.214 58.200 -0.124 0.000 1.070 247 S CB -0.489 62.532 63.200 -0.297 0.000 0.904 247 S HN 0.569 nan 8.310 nan 0.000 0.456 248 L N 2.548 123.890 121.223 0.199 0.000 2.371 248 L HA 0.456 4.801 4.340 0.008 0.000 0.262 248 L C -2.697 174.356 176.870 0.305 0.000 1.054 248 L CA -2.366 52.660 54.840 0.310 0.000 0.924 248 L CB 1.393 43.698 42.059 0.411 0.000 1.295 248 L HN 0.022 nan 8.230 nan 0.000 0.441 249 P HA 0.042 nan 4.420 nan 0.000 0.263 249 P C 0.839 178.238 177.300 0.165 0.000 1.175 249 P CA 0.857 64.058 63.100 0.168 0.000 0.761 249 P CB 0.875 32.642 31.700 0.112 0.000 0.794 250 G N 1.534 110.437 108.800 0.173 0.000 2.339 250 G HA2 0.105 4.070 3.960 0.008 0.000 0.209 250 G HA3 0.105 4.070 3.960 0.008 0.000 0.209 250 G C 0.491 175.499 174.900 0.180 0.000 1.015 250 G CA 0.196 45.384 45.100 0.146 0.000 0.635 250 G HN 1.019 nan 8.290 nan 0.000 0.499 251 G N -0.579 108.364 108.800 0.238 0.000 2.828 251 G HA2 0.115 4.079 3.960 0.008 0.000 0.463 251 G HA3 0.115 4.079 3.960 0.008 0.000 0.463 251 G C -0.220 174.668 174.900 -0.021 0.000 1.394 251 G CA -0.116 45.124 45.100 0.233 0.000 0.862 251 G HN 1.259 nan 8.290 nan 0.000 0.540 252 L N -0.140 120.939 121.223 -0.240 0.000 2.334 252 L HA 0.704 5.049 4.340 0.008 0.000 0.275 252 L C 0.336 177.261 176.870 0.091 0.000 1.036 252 L CA -1.001 53.679 54.840 -0.266 0.000 0.807 252 L CB 1.804 43.501 42.059 -0.603 0.000 1.231 252 L HN 0.508 nan 8.230 nan 0.000 0.438 253 K N 0.440 120.832 120.400 -0.014 0.000 2.156 253 K HA 0.199 4.523 4.320 0.008 0.000 0.250 253 K C 0.546 177.077 176.600 -0.115 0.000 0.955 253 K CA -0.572 55.722 56.287 0.013 0.000 0.855 253 K CB 1.512 33.988 32.500 -0.040 0.000 1.101 253 K HN 0.495 nan 8.250 nan 0.000 0.434 254 E N 1.180 121.129 120.200 -0.417 0.000 2.114 254 E HA -0.323 4.032 4.350 0.008 0.000 0.199 254 E C 1.266 177.776 176.600 -0.149 0.000 1.008 254 E CA 1.702 57.692 56.400 -0.683 0.000 0.810 254 E CB 0.015 29.049 29.700 -1.111 0.000 0.739 254 E HN 0.724 nan 8.360 nan 0.000 0.456 255 H N -0.536 118.467 119.070 -0.112 0.000 2.545 255 H HA -0.045 4.515 4.556 0.006 0.000 0.282 255 H C 1.003 176.321 175.328 -0.017 0.000 1.020 255 H CA 1.122 57.139 56.048 -0.052 0.000 1.243 255 H CB -0.144 29.581 29.762 -0.061 0.000 1.377 255 H HN 0.246 nan 8.280 nan 0.000 0.581 256 D N 0.710 120.884 120.400 -0.378 0.000 2.312 256 D HA -0.021 4.623 4.640 0.008 0.000 0.211 256 D C -0.025 176.112 176.300 -0.272 0.000 0.964 256 D CA 0.271 54.065 54.000 -0.342 0.000 0.877 256 D CB -0.205 40.310 40.800 -0.475 0.000 0.924 256 D HN 0.246 nan 8.370 nan 0.000 0.515 257 F N 1.094 120.946 119.950 -0.164 0.000 2.427 257 F HA 0.145 4.675 4.527 0.006 0.000 0.352 257 F C 1.260 177.014 175.800 -0.076 0.000 1.100 257 F CA -0.504 57.435 58.000 -0.103 0.000 1.191 257 F CB 0.536 39.490 39.000 -0.076 0.000 1.128 257 F HN -0.325 nan 8.300 nan 0.000 0.533 258 N N 4.979 123.730 118.700 0.085 0.000 2.990 258 N HA 0.237 4.982 4.740 0.008 0.000 0.288 258 N C -2.074 173.466 175.510 0.050 0.000 1.624 258 N CA -1.610 51.464 53.050 0.040 0.000 0.961 258 N CB -0.135 38.345 38.487 -0.011 0.000 1.259 258 N HN 0.367 nan 8.380 nan 0.000 0.489 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.127 63.100 0.045 0.000 0.800 259 P CB 0.000 31.718 31.700 0.029 0.000 0.726