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 1vcp_1_B DATA FIRST_RESID 119 DATA SEQUENCE CIFEVKHEGK VTGYACLVGD KVMKPAHVKG VIDNADLAKL AFKKSSKYDL DATA SEQUENCE ECAQIPVHMR SDASKYTHEK PEGHYNWHHG AVQYSGGRFT IPTGAGKPGD DATA SEQUENCE SGRPIFDNKG RVVAIVLGGA NEGSRTALSV VTWNKDMVTR VTPEGSEEW 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 119 C HA 0.000 nan 4.460 nan 0.000 0.325 119 C C 0.000 175.052 174.990 0.103 0.000 1.270 119 C CA 0.000 59.085 59.018 0.112 0.000 1.963 119 C CB 0.000 27.824 27.740 0.141 0.000 2.134 120 I N 2.524 123.032 120.570 -0.103 0.000 2.359 120 I HA 0.618 4.788 4.170 0.000 0.000 0.294 120 I C -0.749 175.135 176.117 -0.388 0.000 0.987 120 I CA -0.175 61.074 61.300 -0.084 0.000 1.225 120 I CB 1.115 39.063 38.000 -0.086 0.000 1.366 120 I HN 0.179 nan 8.210 nan 0.000 0.466 121 F N 3.753 123.798 119.950 0.159 0.000 2.551 121 F HA 0.410 4.937 4.527 0.000 0.000 0.316 121 F C -0.009 175.870 175.800 0.132 0.000 1.089 121 F CA -0.817 57.259 58.000 0.127 0.000 0.915 121 F CB 1.705 40.757 39.000 0.086 0.000 1.186 121 F HN 0.410 nan 8.300 nan 0.000 0.456 122 E N 1.188 121.486 120.200 0.163 0.000 2.216 122 E HA 0.578 4.928 4.350 0.000 0.000 0.279 122 E C -1.328 175.219 176.600 -0.088 0.000 0.997 122 E CA -0.908 55.419 56.400 -0.122 0.000 0.817 122 E CB 1.997 31.555 29.700 -0.237 0.000 1.096 122 E HN 0.276 nan 8.360 nan 0.000 0.393 123 V N 3.181 122.985 119.914 -0.183 0.000 2.461 123 V HA 0.190 4.310 4.120 0.000 0.000 0.275 123 V C 0.019 176.050 176.094 -0.105 0.000 1.047 123 V CA -0.321 61.911 62.300 -0.113 0.000 0.955 123 V CB 0.696 32.447 31.823 -0.121 0.000 0.988 123 V HN 0.630 nan 8.190 nan 0.000 0.471 124 K N 2.716 123.090 120.400 -0.044 0.000 2.259 124 K HA 0.609 4.929 4.320 0.000 0.000 0.252 124 K C -1.157 175.488 176.600 0.074 0.000 0.936 124 K CA -0.853 55.432 56.287 -0.003 0.000 0.810 124 K CB 1.531 34.030 32.500 -0.001 0.000 1.143 124 K HN 0.761 nan 8.250 nan 0.000 0.427 125 H N 1.952 120.996 119.070 -0.043 0.000 2.840 125 H HA 0.174 4.730 4.556 0.000 0.000 0.340 125 H C -1.108 174.207 175.328 -0.022 0.000 1.004 125 H CA -0.766 55.263 56.048 -0.031 0.000 1.288 125 H CB 0.709 30.455 29.762 -0.028 0.000 1.607 125 H HN 0.731 nan 8.280 nan 0.000 0.522 126 E N 3.467 123.619 120.200 -0.079 0.000 2.228 126 E HA -0.215 4.135 4.350 0.000 0.000 0.213 126 E C 0.624 177.166 176.600 -0.095 0.000 1.282 126 E CA 0.830 57.124 56.400 -0.177 0.000 0.707 126 E CB -1.400 28.065 29.700 -0.391 0.000 1.150 126 E HN 1.149 nan 8.360 nan 0.000 0.362 127 G N 0.599 109.380 108.800 -0.032 0.000 2.249 127 G HA2 -0.368 3.592 3.960 0.000 0.000 0.273 127 G HA3 -0.368 3.592 3.960 0.000 0.000 0.273 127 G C 0.015 174.899 174.900 -0.026 0.000 1.036 127 G CA 1.098 46.185 45.100 -0.021 0.000 0.824 127 G HN 0.325 nan 8.290 nan 0.000 0.504 128 K N -0.598 119.787 120.400 -0.025 0.000 2.565 128 K HA 0.485 4.805 4.320 0.000 0.000 0.251 128 K C 0.287 176.877 176.600 -0.017 0.000 0.956 128 K CA -0.865 55.407 56.287 -0.024 0.000 0.809 128 K CB 1.913 34.392 32.500 -0.036 0.000 1.267 128 K HN 0.153 nan 8.250 nan 0.000 0.438 129 V N 4.145 124.035 119.914 -0.039 0.000 2.539 129 V HA -0.080 4.040 4.120 0.000 0.000 0.300 129 V C 1.184 177.238 176.094 -0.066 0.000 1.019 129 V CA 1.241 63.488 62.300 -0.089 0.000 1.160 129 V CB 0.465 32.211 31.823 -0.130 0.000 0.901 129 V HN 1.068 nan 8.190 nan 0.000 0.481 130 T N 1.285 115.793 114.554 -0.077 0.000 3.038 130 T HA 0.478 4.828 4.350 0.000 0.000 0.244 130 T C 0.772 175.458 174.700 -0.024 0.000 1.016 130 T CA 0.444 62.537 62.100 -0.012 0.000 1.098 130 T CB 0.774 69.664 68.868 0.036 0.000 0.954 130 T HN 0.943 nan 8.240 nan 0.000 0.469 131 G N -0.470 108.241 108.800 -0.148 0.000 2.677 131 G HA2 0.596 4.556 3.960 0.000 0.000 0.283 131 G HA3 0.596 4.556 3.960 0.000 0.000 0.283 131 G C -2.197 172.463 174.900 -0.399 0.000 1.221 131 G CA -0.968 44.075 45.100 -0.095 0.000 0.851 131 G HN 0.197 nan 8.290 nan 0.000 0.504 132 Y N -0.593 119.724 120.300 0.029 0.000 2.534 132 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 132 Y C 0.216 176.147 175.900 0.052 0.000 1.031 132 Y CA -0.471 57.650 58.100 0.034 0.000 1.022 132 Y CB 2.568 41.035 38.460 0.012 0.000 1.292 132 Y HN 0.793 nan 8.280 nan 0.000 0.459 133 A N 1.454 124.425 122.820 0.251 0.000 2.317 133 A HA 0.706 5.026 4.320 0.000 0.000 0.327 133 A C -1.037 176.719 177.584 0.288 0.000 1.178 133 A CA -0.618 51.557 52.037 0.230 0.000 0.817 133 A CB 0.661 19.790 19.000 0.214 0.000 1.189 133 A HN 0.899 nan 8.150 nan 0.000 0.489 134 C N 3.899 123.337 119.300 0.230 0.000 2.455 134 C HA 0.709 5.169 4.460 0.000 0.000 0.320 134 C C -0.538 174.579 174.990 0.212 0.000 1.226 134 C CA -0.857 58.294 59.018 0.222 0.000 1.569 134 C CB -0.148 27.684 27.740 0.153 0.000 2.200 134 C HN 0.768 nan 8.230 nan 0.000 0.491 135 L N 6.236 127.596 121.223 0.229 0.000 2.302 135 L HA 0.437 4.777 4.340 0.000 0.000 0.285 135 L C -0.416 176.547 176.870 0.154 0.000 1.090 135 L CA -0.192 54.752 54.840 0.173 0.000 0.866 135 L CB 0.622 42.789 42.059 0.179 0.000 1.244 135 L HN 0.524 nan 8.230 nan 0.000 0.435 136 V N 3.116 123.114 119.914 0.141 0.000 2.326 136 V HA 0.689 4.809 4.120 0.000 0.000 0.281 136 V C 0.857 177.027 176.094 0.128 0.000 1.015 136 V CA 0.232 62.620 62.300 0.147 0.000 0.823 136 V CB 0.616 32.548 31.823 0.181 0.000 1.009 136 V HN 1.041 nan 8.190 nan 0.000 0.436 137 G N 4.748 113.646 108.800 0.162 0.000 3.594 137 G HA2 -0.263 3.697 3.960 0.000 0.000 0.285 137 G HA3 -0.263 3.697 3.960 0.000 0.000 0.285 137 G C 0.514 175.473 174.900 0.099 0.000 1.551 137 G CA 0.595 45.813 45.100 0.196 0.000 1.061 137 G HN 0.871 nan 8.290 nan 0.000 0.624 138 D N 0.348 120.791 120.400 0.071 0.000 2.490 138 D HA 0.180 4.821 4.640 0.000 0.000 0.246 138 D C 0.509 176.809 176.300 0.001 0.000 1.196 138 D CA 0.129 54.145 54.000 0.028 0.000 0.812 138 D CB 0.638 41.453 40.800 0.025 0.000 1.191 138 D HN 0.526 nan 8.370 nan 0.000 0.531 139 K N 0.845 121.252 120.400 0.010 0.000 2.156 139 K HA 0.521 4.841 4.320 0.000 0.000 0.254 139 K C -0.696 175.909 176.600 0.007 0.000 0.950 139 K CA -0.834 55.444 56.287 -0.015 0.000 0.849 139 K CB 3.287 35.782 32.500 -0.008 0.000 1.100 139 K HN -0.182 nan 8.250 nan 0.000 0.434 140 V N 4.486 124.381 119.914 -0.032 0.000 2.334 140 V HA 0.242 4.362 4.120 0.000 0.000 0.267 140 V C -0.100 176.060 176.094 0.110 0.000 1.040 140 V CA -0.296 62.023 62.300 0.032 0.000 0.866 140 V CB 0.400 32.208 31.823 -0.025 0.000 1.019 140 V HN 0.677 nan 8.190 nan 0.000 0.468 141 M N 5.918 125.602 119.600 0.141 0.000 2.363 141 M HA 0.599 5.079 4.480 0.000 0.000 0.343 141 M C -0.351 176.043 176.300 0.157 0.000 1.165 141 M CA -0.514 54.875 55.300 0.148 0.000 1.046 141 M CB 1.934 34.593 32.600 0.098 0.000 1.648 141 M HN 0.675 nan 8.290 nan 0.000 0.452 142 K N 1.952 122.431 120.400 0.132 0.000 2.523 142 K HA 0.707 5.027 4.320 0.000 0.000 0.257 142 K C -3.224 173.361 176.600 -0.025 0.000 0.932 142 K CA -1.901 54.417 56.287 0.052 0.000 0.812 142 K CB 1.773 34.281 32.500 0.012 0.000 1.326 142 K HN 0.146 nan 8.250 nan 0.000 0.433 143 P HA -0.012 nan 4.420 nan 0.000 0.268 143 P C 0.161 177.305 177.300 -0.260 0.000 1.204 143 P CA -0.044 62.929 63.100 -0.211 0.000 0.768 143 P CB 1.128 32.605 31.700 -0.372 0.000 0.842 144 A N 3.713 126.430 122.820 -0.172 0.000 1.978 144 A HA -0.225 4.095 4.320 0.000 0.000 0.220 144 A C 1.763 179.285 177.584 -0.104 0.000 1.170 144 A CA 1.589 53.564 52.037 -0.103 0.000 0.636 144 A CB -1.476 17.512 19.000 -0.020 0.000 0.810 144 A HN 0.784 nan 8.150 nan 0.000 0.448 145 H N -1.643 117.418 119.070 -0.015 0.000 2.548 145 H HA 0.179 4.736 4.556 0.000 0.000 0.268 145 H C 0.049 175.366 175.328 -0.017 0.000 0.975 145 H CA 0.592 56.630 56.048 -0.016 0.000 1.195 145 H CB -0.820 28.941 29.762 -0.002 0.000 1.397 145 H HN 0.154 nan 8.280 nan 0.000 0.572 146 V N 3.241 123.019 119.914 -0.226 0.000 2.450 146 V HA -0.027 4.094 4.120 0.000 0.000 0.281 146 V C 0.227 176.266 176.094 -0.092 0.000 1.019 146 V CA 0.072 62.318 62.300 -0.089 0.000 1.062 146 V CB 0.235 31.976 31.823 -0.137 0.000 0.979 146 V HN 0.196 nan 8.190 nan 0.000 0.477 147 K N 3.815 124.178 120.400 -0.062 0.000 2.270 147 K HA 0.662 4.982 4.320 0.000 0.000 0.276 147 K C 0.579 177.045 176.600 -0.223 0.000 1.023 147 K CA 1.010 57.185 56.287 -0.187 0.000 0.955 147 K CB 0.907 33.279 32.500 -0.214 0.000 0.975 147 K HN 1.090 nan 8.250 nan 0.000 0.471 148 G N -0.598 108.012 108.800 -0.316 0.000 2.343 148 G HA2 0.116 4.076 3.960 0.000 0.000 0.562 148 G HA3 0.116 4.076 3.960 0.000 0.000 0.562 148 G C -1.444 173.362 174.900 -0.157 0.000 1.269 148 G CA -0.560 44.425 45.100 -0.191 0.000 1.011 148 G HN 0.914 nan 8.290 nan 0.000 0.498 149 V N -2.092 117.764 119.914 -0.098 0.000 2.709 149 V HA 0.760 4.880 4.120 0.000 0.000 0.308 149 V C 0.811 176.863 176.094 -0.069 0.000 1.062 149 V CA -1.281 60.954 62.300 -0.109 0.000 0.901 149 V CB 1.516 33.295 31.823 -0.074 0.000 1.003 149 V HN 1.075 nan 8.190 nan 0.000 0.425 150 I N 2.517 123.040 120.570 -0.078 0.000 2.919 150 I HA -0.056 4.114 4.170 0.000 0.000 0.299 150 I C 0.837 176.965 176.117 0.018 0.000 1.221 150 I CA 0.568 61.861 61.300 -0.011 0.000 1.424 150 I CB -0.025 37.980 38.000 0.008 0.000 1.358 150 I HN 0.875 nan 8.210 nan 0.000 0.551 151 D N 7.255 127.687 120.400 0.054 0.000 2.848 151 D HA -0.013 4.627 4.640 0.000 0.000 0.232 151 D C -0.189 176.176 176.300 0.108 0.000 1.107 151 D CA 0.363 54.404 54.000 0.069 0.000 1.020 151 D CB -0.138 40.700 40.800 0.063 0.000 1.148 151 D HN 0.474 nan 8.370 nan 0.000 0.453 152 N N 0.320 119.055 118.700 0.058 0.000 2.537 152 N HA 0.164 4.904 4.740 0.000 0.000 0.281 152 N C 0.552 176.061 175.510 -0.002 0.000 1.097 152 N CA -0.242 52.827 53.050 0.032 0.000 0.964 152 N CB 1.529 39.959 38.487 -0.096 0.000 1.588 152 N HN 0.047 nan 8.380 nan 0.000 0.511 153 A N 3.172 126.004 122.820 0.021 0.000 1.869 153 A HA -0.231 4.089 4.320 0.000 0.000 0.218 153 A C 1.368 178.964 177.584 0.019 0.000 1.203 153 A CA 2.092 54.142 52.037 0.022 0.000 0.638 153 A CB -0.460 18.558 19.000 0.029 0.000 0.831 153 A HN 0.832 nan 8.150 nan 0.000 0.450 154 D N -0.243 120.171 120.400 0.024 0.000 2.117 154 D HA -0.125 4.515 4.640 0.000 0.000 0.197 154 D C 1.796 178.090 176.300 -0.009 0.000 0.987 154 D CA 1.070 55.096 54.000 0.043 0.000 0.829 154 D CB -0.339 40.541 40.800 0.132 0.000 0.961 154 D HN 0.267 nan 8.370 nan 0.000 0.460 155 L N 0.993 122.169 121.223 -0.078 0.000 2.156 155 L HA 0.017 4.358 4.340 0.000 0.000 0.208 155 L C 2.559 179.485 176.870 0.093 0.000 1.095 155 L CA 0.765 55.575 54.840 -0.051 0.000 0.770 155 L CB -1.512 40.434 42.059 -0.187 0.000 0.914 155 L HN -0.061 nan 8.230 nan 0.000 0.439 156 A N -1.040 121.809 122.820 0.048 0.000 1.930 156 A HA -0.149 4.171 4.320 0.000 0.000 0.217 156 A C 2.134 179.773 177.584 0.091 0.000 1.175 156 A CA 1.156 53.229 52.037 0.059 0.000 0.627 156 A CB -0.252 18.759 19.000 0.019 0.000 0.815 156 A HN 0.148 nan 8.150 nan 0.000 0.443 157 K N -0.134 120.311 120.400 0.074 0.000 2.525 157 K HA 0.212 4.532 4.320 0.000 0.000 0.192 157 K C 0.467 177.119 176.600 0.087 0.000 1.029 157 K CA -0.001 56.327 56.287 0.068 0.000 1.029 157 K CB -0.513 32.012 32.500 0.040 0.000 0.814 157 K HN 0.512 nan 8.250 nan 0.000 0.503 158 L N 0.237 121.538 121.223 0.130 0.000 2.468 158 L HA 0.084 4.424 4.340 0.000 0.000 0.253 158 L C 0.496 177.444 176.870 0.129 0.000 1.237 158 L CA -0.466 54.409 54.840 0.058 0.000 0.823 158 L CB 0.193 42.180 42.059 -0.119 0.000 1.124 158 L HN -0.078 nan 8.230 nan 0.000 0.504 159 A N 1.062 123.880 122.820 -0.004 0.000 2.277 159 A HA 0.626 4.946 4.320 0.000 0.000 0.318 159 A C -0.960 176.627 177.584 0.004 0.000 1.339 159 A CA -0.389 51.687 52.037 0.066 0.000 0.875 159 A CB -0.049 18.960 19.000 0.014 0.000 1.158 159 A HN 0.370 nan 8.150 nan 0.000 0.514 160 F N 1.439 121.381 119.950 -0.015 0.000 2.385 160 F HA 0.445 4.972 4.527 0.000 0.000 0.336 160 F C 0.787 176.580 175.800 -0.011 0.000 1.100 160 F CA -0.252 57.739 58.000 -0.014 0.000 1.116 160 F CB 1.641 40.630 39.000 -0.019 0.000 1.166 160 F HN 0.525 nan 8.300 nan 0.000 0.511 161 K N 3.829 124.310 120.400 0.134 0.000 2.240 161 K HA 0.298 4.619 4.320 0.000 0.000 0.271 161 K C -0.660 175.994 176.600 0.090 0.000 1.018 161 K CA -0.599 55.736 56.287 0.081 0.000 0.874 161 K CB 0.734 33.256 32.500 0.037 0.000 1.098 161 K HN 0.599 nan 8.250 nan 0.000 0.458 162 K N 1.815 122.253 120.400 0.063 0.000 2.205 162 K HA 0.121 4.441 4.320 0.000 0.000 0.279 162 K C -0.781 175.832 176.600 0.022 0.000 1.027 162 K CA -0.238 56.075 56.287 0.043 0.000 0.932 162 K CB 1.521 34.034 32.500 0.022 0.000 1.032 162 K HN 0.455 nan 8.250 nan 0.000 0.466 163 S N 1.792 117.504 115.700 0.020 0.000 2.399 163 S HA 0.114 4.584 4.470 0.000 0.000 0.215 163 S C 0.627 175.197 174.600 -0.049 0.000 1.456 163 S CA -0.532 57.660 58.200 -0.014 0.000 1.199 163 S CB 0.596 63.829 63.200 0.054 0.000 1.063 163 S HN 0.643 nan 8.310 nan 0.000 0.476 164 S N 3.349 119.009 115.700 -0.067 0.000 2.387 164 S HA -0.152 4.318 4.470 0.000 0.000 0.230 164 S C 1.893 176.428 174.600 -0.109 0.000 1.035 164 S CA 1.534 59.696 58.200 -0.064 0.000 1.014 164 S CB -0.185 62.981 63.200 -0.058 0.000 0.836 164 S HN 0.812 nan 8.310 nan 0.000 0.466 165 K N -0.203 120.060 120.400 -0.227 0.000 2.063 165 K HA -0.135 4.185 4.320 0.000 0.000 0.208 165 K C 1.132 177.523 176.600 -0.349 0.000 1.048 165 K CA 1.452 57.522 56.287 -0.361 0.000 0.928 165 K CB -0.156 31.984 32.500 -0.600 0.000 0.713 165 K HN 0.365 nan 8.250 nan 0.000 0.442 166 Y N 0.312 120.589 120.300 -0.038 0.000 2.457 166 Y HA 0.115 4.665 4.550 0.000 0.000 0.263 166 Y C 0.143 176.016 175.900 -0.046 0.000 1.164 166 Y CA -0.077 57.988 58.100 -0.058 0.000 1.274 166 Y CB 0.022 38.432 38.460 -0.083 0.000 1.097 166 Y HN 0.225 nan 8.280 nan 0.000 0.523 167 D N -0.145 120.295 120.400 0.067 0.000 2.837 167 D HA -0.188 4.452 4.640 0.000 0.000 0.230 167 D C -0.927 175.400 176.300 0.046 0.000 1.152 167 D CA 0.402 54.442 54.000 0.067 0.000 0.736 167 D CB -1.101 39.765 40.800 0.109 0.000 1.084 167 D HN 0.106 nan 8.370 nan 0.000 0.429 168 L N 0.668 121.926 121.223 0.060 0.000 2.333 168 L HA 0.706 5.046 4.340 0.000 0.000 0.269 168 L C -0.388 176.513 176.870 0.051 0.000 1.010 168 L CA -0.552 54.314 54.840 0.043 0.000 0.818 168 L CB 1.908 44.004 42.059 0.061 0.000 1.306 168 L HN 0.147 nan 8.230 nan 0.000 0.430 169 E N 2.401 122.641 120.200 0.067 0.000 2.642 169 E HA 0.361 4.711 4.350 0.000 0.000 0.284 169 E C -1.625 175.139 176.600 0.273 0.000 1.039 169 E CA -0.480 56.001 56.400 0.135 0.000 0.777 169 E CB 0.658 30.396 29.700 0.063 0.000 1.473 169 E HN 0.755 nan 8.360 nan 0.000 0.388 170 C N 1.637 121.049 119.300 0.188 0.000 2.365 170 C HA 1.047 5.507 4.460 0.000 0.000 0.349 170 C C 0.536 175.454 174.990 -0.121 0.000 1.191 170 C CA -0.592 58.482 59.018 0.094 0.000 2.114 170 C CB 0.499 28.259 27.740 0.032 0.000 2.367 170 C HN 0.730 nan 8.230 nan 0.000 0.530 171 A N 0.770 123.363 122.820 -0.378 0.000 2.564 171 A HA 0.760 5.080 4.320 0.000 0.000 0.288 171 A C -1.351 176.040 177.584 -0.322 0.000 1.164 171 A CA -0.383 51.309 52.037 -0.575 0.000 0.712 171 A CB 1.344 19.527 19.000 -1.363 0.000 1.303 171 A HN 0.838 nan 8.150 nan 0.000 0.418 172 Q N 0.925 120.573 119.800 -0.253 0.000 2.271 172 Q HA 0.455 4.795 4.340 0.000 0.000 0.258 172 Q C -0.782 175.133 176.000 -0.142 0.000 0.936 172 Q CA -0.427 55.287 55.803 -0.149 0.000 0.909 172 Q CB 0.898 29.578 28.738 -0.097 0.000 1.253 172 Q HN 0.640 nan 8.270 nan 0.000 0.440 173 I N 6.759 127.266 120.570 -0.105 0.000 2.742 173 I HA -0.007 4.163 4.170 0.000 0.000 0.287 173 I C -1.771 174.279 176.117 -0.112 0.000 1.186 173 I CA -1.178 60.057 61.300 -0.109 0.000 1.417 173 I CB 0.145 38.101 38.000 -0.074 0.000 1.377 173 I HN 0.307 nan 8.210 nan 0.000 0.556 174 P HA -0.085 nan 4.420 nan 0.000 0.267 174 P C 1.106 178.330 177.300 -0.127 0.000 1.200 174 P CA -0.046 62.983 63.100 -0.118 0.000 0.772 174 P CB 0.845 32.442 31.700 -0.171 0.000 0.855 175 V N 2.187 122.098 119.914 -0.004 0.000 2.380 175 V HA -0.279 3.841 4.120 0.000 0.000 0.251 175 V C 2.079 178.183 176.094 0.016 0.000 1.063 175 V CA 2.276 64.585 62.300 0.015 0.000 1.055 175 V CB -1.910 29.944 31.823 0.051 0.000 0.657 175 V HN 0.713 nan 8.190 nan 0.000 0.455 176 H N -0.613 118.455 119.070 -0.004 0.000 2.563 176 H HA 0.168 4.724 4.556 0.000 0.000 0.272 176 H C 1.503 176.839 175.328 0.012 0.000 1.005 176 H CA 1.253 57.303 56.048 0.004 0.000 1.171 176 H CB -0.237 29.527 29.762 0.003 0.000 1.351 176 H HN 0.517 nan 8.280 nan 0.000 0.602 177 M N 0.003 119.394 119.600 -0.348 0.000 2.300 177 M HA 0.219 4.699 4.480 0.000 0.000 0.313 177 M C 1.655 177.899 176.300 -0.093 0.000 0.988 177 M CA -0.129 55.039 55.300 -0.220 0.000 1.012 177 M CB 0.765 33.175 32.600 -0.317 0.000 1.586 177 M HN 0.043 nan 8.290 nan 0.000 0.562 178 R N 0.706 121.159 120.500 -0.078 0.000 2.159 178 R HA -0.096 4.244 4.340 0.000 0.000 0.237 178 R C 2.154 178.450 176.300 -0.007 0.000 1.131 178 R CA 1.840 57.921 56.100 -0.033 0.000 0.982 178 R CB -0.476 29.809 30.300 -0.025 0.000 0.868 178 R HN 0.389 nan 8.270 nan 0.000 0.453 179 S N 0.265 115.963 115.700 -0.003 0.000 2.561 179 S HA -0.040 4.430 4.470 0.000 0.000 0.225 179 S C 0.793 175.404 174.600 0.017 0.000 0.977 179 S CA 0.727 58.932 58.200 0.008 0.000 0.926 179 S CB 0.218 63.425 63.200 0.011 0.000 0.769 179 S HN 0.146 nan 8.310 nan 0.000 0.533 180 D N 1.547 121.965 120.400 0.028 0.000 2.369 180 D HA 0.432 5.072 4.640 0.000 0.000 0.211 180 D C 0.855 177.199 176.300 0.072 0.000 1.077 180 D CA 0.233 54.266 54.000 0.055 0.000 0.842 180 D CB 0.463 41.318 40.800 0.092 0.000 0.947 180 D HN 0.550 nan 8.370 nan 0.000 0.509 181 A N 0.295 123.150 122.820 0.058 0.000 2.386 181 A HA 0.393 4.713 4.320 0.000 0.000 0.246 181 A C 0.476 178.104 177.584 0.073 0.000 1.089 181 A CA -0.018 52.065 52.037 0.076 0.000 0.790 181 A CB 0.578 19.612 19.000 0.058 0.000 1.042 181 A HN 0.042 nan 8.150 nan 0.000 0.497 182 S N -0.348 115.415 115.700 0.105 0.000 2.500 182 S HA 0.447 4.917 4.470 0.000 0.000 0.301 182 S C -0.203 174.453 174.600 0.094 0.000 1.092 182 S CA -0.774 57.493 58.200 0.112 0.000 1.030 182 S CB 0.488 63.821 63.200 0.221 0.000 1.031 182 S HN 0.625 nan 8.310 nan 0.000 0.483 183 K N 2.182 122.598 120.400 0.026 0.000 2.180 183 K HA 0.296 4.616 4.320 0.000 0.000 0.251 183 K C -0.495 176.050 176.600 -0.092 0.000 1.014 183 K CA -0.172 56.069 56.287 -0.077 0.000 0.913 183 K CB 0.289 32.694 32.500 -0.159 0.000 1.008 183 K HN 0.675 nan 8.250 nan 0.000 0.490 184 Y N -2.496 117.592 120.300 -0.354 0.000 2.805 184 Y HA 0.758 5.308 4.550 0.000 0.000 0.321 184 Y C -0.185 175.431 175.900 -0.473 0.000 1.203 184 Y CA -1.145 56.583 58.100 -0.619 0.000 1.165 184 Y CB 1.429 39.014 38.460 -1.458 0.000 1.371 184 Y HN 0.578 nan 8.280 nan 0.000 0.564 185 T N -0.829 113.529 114.554 -0.326 0.000 3.033 185 T HA 0.198 4.548 4.350 0.000 0.000 0.362 185 T C -1.109 173.682 174.700 0.153 0.000 1.723 185 T CA -0.383 61.619 62.100 -0.163 0.000 1.110 185 T CB 0.174 69.003 68.868 -0.065 0.000 1.515 185 T HN 1.125 nan 8.240 nan 0.000 0.484 186 H N 1.447 120.598 119.070 0.135 0.000 2.551 186 H HA 0.467 5.023 4.556 0.000 0.000 0.271 186 H C 0.239 175.653 175.328 0.144 0.000 0.984 186 H CA -0.260 55.906 56.048 0.197 0.000 1.164 186 H CB 0.055 29.926 29.762 0.181 0.000 1.437 186 H HN 0.567 nan 8.280 nan 0.000 0.550 187 E N 2.455 122.994 120.200 0.564 0.000 2.070 187 E HA 0.136 4.486 4.350 0.000 0.000 0.282 187 E C -0.348 176.410 176.600 0.263 0.000 1.104 187 E CA -0.238 56.343 56.400 0.302 0.000 0.876 187 E CB 0.519 30.377 29.700 0.264 0.000 1.055 187 E HN 0.604 nan 8.360 nan 0.000 0.401 188 K N 2.986 123.527 120.400 0.235 0.000 2.865 188 K HA 0.341 4.661 4.320 0.000 0.000 0.215 188 K C -2.810 174.022 176.600 0.387 0.000 1.120 188 K CA -1.505 54.971 56.287 0.315 0.000 1.037 188 K CB 1.045 33.557 32.500 0.020 0.000 1.233 188 K HN 0.124 nan 8.250 nan 0.000 0.577 189 P HA 0.048 nan 4.420 nan 0.000 0.274 189 P C -0.489 177.003 177.300 0.320 0.000 1.231 189 P CA -0.150 63.095 63.100 0.242 0.000 0.790 189 P CB 0.792 32.580 31.700 0.145 0.000 0.951 190 E N 0.238 120.525 120.200 0.146 0.000 2.502 190 E HA 0.337 4.687 4.350 0.000 0.000 0.261 190 E C 0.705 177.372 176.600 0.112 0.000 0.974 190 E CA 0.722 57.159 56.400 0.061 0.000 0.936 190 E CB 0.042 29.688 29.700 -0.090 0.000 0.926 190 E HN 0.751 nan 8.360 nan 0.000 0.459 191 G N 2.172 111.052 108.800 0.134 0.000 2.345 191 G HA2 0.024 3.984 3.960 0.000 0.000 0.285 191 G HA3 0.024 3.984 3.960 0.000 0.000 0.285 191 G C -1.703 173.203 174.900 0.010 0.000 1.297 191 G CA -1.041 44.079 45.100 0.034 0.000 0.875 191 G HN 0.555 nan 8.290 nan 0.000 0.506 192 H N -0.630 118.500 119.070 0.099 0.000 2.473 192 H HA 0.683 5.239 4.556 0.000 0.000 0.327 192 H C -0.664 174.679 175.328 0.024 0.000 1.105 192 H CA 0.220 56.367 56.048 0.165 0.000 1.280 192 H CB 1.154 30.982 29.762 0.109 0.000 1.450 192 H HN 0.456 nan 8.280 nan 0.000 0.492 193 Y N 0.382 120.856 120.300 0.290 0.000 2.650 193 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 193 Y C 0.316 176.365 175.900 0.248 0.000 1.082 193 Y CA -1.095 57.153 58.100 0.247 0.000 1.171 193 Y CB 1.224 39.827 38.460 0.238 0.000 1.326 193 Y HN 0.622 nan 8.280 nan 0.000 0.513 194 N N 1.140 120.080 118.700 0.400 0.000 2.417 194 N HA 0.283 5.023 4.740 0.000 0.000 0.300 194 N C -1.330 174.451 175.510 0.452 0.000 1.102 194 N CA -0.381 52.894 53.050 0.374 0.000 0.886 194 N CB 2.265 40.938 38.487 0.309 0.000 1.203 194 N HN 0.752 nan 8.380 nan 0.000 0.496 195 W N 1.871 123.262 121.300 0.151 0.000 3.005 195 W HA 0.273 4.933 4.660 0.000 0.000 0.343 195 W C 0.505 177.065 176.519 0.069 0.000 1.243 195 W CA -0.438 56.948 57.345 0.068 0.000 1.186 195 W CB -0.134 29.313 29.460 -0.022 0.000 1.453 195 W HN 0.646 nan 8.180 nan 0.000 0.575 196 H N 0.473 119.238 119.070 -0.509 0.000 2.394 196 H HA -0.197 4.359 4.556 0.000 0.000 0.297 196 H C 1.103 176.128 175.328 -0.506 0.000 1.113 196 H CA 2.768 58.458 56.048 -0.596 0.000 1.277 196 H CB 0.072 29.372 29.762 -0.770 0.000 1.370 196 H HN 0.589 nan 8.280 nan 0.000 0.506 197 H N -1.253 117.187 119.070 -1.050 0.000 2.544 197 H HA 0.184 4.740 4.556 0.000 0.000 0.269 197 H C 1.183 176.436 175.328 -0.125 0.000 0.970 197 H CA -0.252 55.449 56.048 -0.579 0.000 1.219 197 H CB 0.922 30.411 29.762 -0.455 0.000 1.421 197 H HN 0.475 nan 8.280 nan 0.000 0.555 198 G N 0.123 109.049 108.800 0.210 0.000 2.591 198 G HA2 0.361 4.321 3.960 0.000 0.000 0.104 198 G HA3 0.361 4.321 3.960 0.000 0.000 0.104 198 G C -1.501 173.635 174.900 0.394 0.000 1.097 198 G CA -0.262 45.000 45.100 0.270 0.000 1.076 198 G HN 0.277 nan 8.290 nan 0.000 0.485 199 A N -0.217 122.802 122.820 0.332 0.000 2.303 199 A HA 0.778 5.099 4.320 0.000 0.000 0.320 199 A C -0.281 177.488 177.584 0.309 0.000 1.192 199 A CA -0.404 51.823 52.037 0.317 0.000 0.821 199 A CB 1.494 20.628 19.000 0.222 0.000 1.188 199 A HN 1.332 nan 8.150 nan 0.000 0.492 200 V N 2.383 122.466 119.914 0.280 0.000 2.743 200 V HA 0.390 4.510 4.120 0.000 0.000 0.301 200 V C 0.345 176.641 176.094 0.337 0.000 1.057 200 V CA -0.419 61.983 62.300 0.169 0.000 1.006 200 V CB 1.574 33.419 31.823 0.037 0.000 1.024 200 V HN 0.962 nan 8.190 nan 0.000 0.473 201 Q N 1.942 121.888 119.800 0.244 0.000 2.342 201 Q HA 0.432 4.772 4.340 0.000 0.000 0.267 201 Q C -2.141 173.945 176.000 0.143 0.000 1.038 201 Q CA -0.665 55.191 55.803 0.089 0.000 0.832 201 Q CB 2.071 30.778 28.738 -0.053 0.000 1.323 201 Q HN 0.713 nan 8.270 nan 0.000 0.448 202 Y N 2.105 122.353 120.300 -0.086 0.000 2.350 202 Y HA 0.536 5.086 4.550 0.000 0.000 0.338 202 Y C -1.286 174.487 175.900 -0.212 0.000 0.961 202 Y CA -0.413 57.514 58.100 -0.289 0.000 1.100 202 Y CB 1.630 39.843 38.460 -0.411 0.000 1.179 202 Y HN 0.652 nan 8.280 nan 0.000 0.454 203 S N 2.513 117.788 115.700 -0.709 0.000 2.578 203 S HA 0.506 4.976 4.470 0.000 0.000 0.285 203 S C -0.046 174.253 174.600 -0.502 0.000 1.126 203 S CA -0.485 57.387 58.200 -0.546 0.000 0.878 203 S CB 0.804 63.841 63.200 -0.271 0.000 1.091 203 S HN 1.848 nan 8.310 nan 0.000 0.450 204 G N 1.073 109.625 108.800 -0.413 0.000 2.273 204 G HA2 0.247 4.207 3.960 0.000 0.000 0.280 204 G HA3 0.247 4.207 3.960 0.000 0.000 0.280 204 G C 1.454 176.182 174.900 -0.287 0.000 1.047 204 G CA 0.808 45.740 45.100 -0.279 0.000 0.869 204 G HN 2.665 nan 8.290 nan 0.000 0.502 205 G N -1.696 106.848 108.800 -0.427 0.000 2.221 205 G HA2 -0.165 3.796 3.960 0.000 0.000 0.265 205 G HA3 -0.165 3.796 3.960 0.000 0.000 0.265 205 G C 0.156 174.960 174.900 -0.159 0.000 1.041 205 G CA 1.165 46.114 45.100 -0.252 0.000 0.807 205 G HN 1.277 nan 8.290 nan 0.000 0.502 206 R N -1.732 118.586 120.500 -0.303 0.000 2.566 206 R HA 0.528 4.868 4.340 0.000 0.000 0.271 206 R C -1.075 175.163 176.300 -0.103 0.000 1.071 206 R CA -0.828 55.207 56.100 -0.108 0.000 0.915 206 R CB 1.127 31.375 30.300 -0.086 0.000 1.228 206 R HN 0.052 nan 8.270 nan 0.000 0.449 207 F N 1.180 121.213 119.950 0.138 0.000 2.404 207 F HA 0.486 5.014 4.527 0.000 0.000 0.339 207 F C 0.822 176.609 175.800 -0.022 0.000 1.105 207 F CA -0.023 58.011 58.000 0.057 0.000 1.087 207 F CB 2.067 41.009 39.000 -0.097 0.000 1.143 207 F HN 0.425 nan 8.300 nan 0.000 0.491 208 T N 2.027 116.669 114.554 0.146 0.000 2.883 208 T HA 0.880 5.230 4.350 0.000 0.000 0.301 208 T C -0.825 173.914 174.700 0.064 0.000 1.158 208 T CA -0.800 61.345 62.100 0.075 0.000 1.007 208 T CB 1.840 70.738 68.868 0.050 0.000 1.186 208 T HN 0.626 nan 8.240 nan 0.000 0.499 209 I N -2.192 118.414 120.570 0.060 0.000 3.102 209 I HA 0.707 4.877 4.170 0.000 0.000 0.310 209 I C -2.998 173.189 176.117 0.116 0.000 1.246 209 I CA -3.282 58.066 61.300 0.080 0.000 0.979 209 I CB 2.514 40.528 38.000 0.022 0.000 1.267 209 I HN 0.348 nan 8.210 nan 0.000 0.451 210 P HA 0.035 nan 4.420 nan 0.000 0.264 210 P C -0.119 177.257 177.300 0.127 0.000 1.229 210 P CA 0.286 63.457 63.100 0.119 0.000 0.780 210 P CB 0.150 31.919 31.700 0.115 0.000 0.808 211 T N 3.453 118.076 114.554 0.116 0.000 2.819 211 T HA 0.184 4.535 4.350 0.000 0.000 0.282 211 T C 1.520 176.287 174.700 0.111 0.000 1.013 211 T CA 1.853 64.029 62.100 0.126 0.000 1.159 211 T CB -0.277 68.654 68.868 0.104 0.000 1.007 211 T HN 0.800 nan 8.240 nan 0.000 0.514 212 G N 2.638 111.512 108.800 0.123 0.000 2.376 212 G HA2 -0.159 3.801 3.960 0.000 0.000 0.208 212 G HA3 -0.159 3.801 3.960 0.000 0.000 0.208 212 G C 0.952 175.889 174.900 0.062 0.000 1.032 212 G CA -0.055 45.091 45.100 0.077 0.000 0.641 212 G HN 1.118 nan 8.290 nan 0.000 0.503 213 A N 0.824 123.716 122.820 0.121 0.000 2.247 213 A HA 0.574 4.894 4.320 0.000 0.000 0.205 213 A C 1.204 178.988 177.584 0.334 0.000 1.261 213 A CA 1.795 53.943 52.037 0.184 0.000 0.853 213 A CB -0.708 18.456 19.000 0.275 0.000 0.793 213 A HN 2.049 nan 8.150 nan 0.000 0.487 214 G N 0.469 109.338 108.800 0.115 0.000 2.267 214 G HA2 0.466 4.426 3.960 0.000 0.000 0.285 214 G HA3 0.466 4.426 3.960 0.000 0.000 0.285 214 G C -0.698 173.778 174.900 -0.706 0.000 1.323 214 G CA -0.636 44.388 45.100 -0.127 0.000 1.306 214 G HN 0.417 nan 8.290 nan 0.000 0.617 215 K N 1.478 121.507 120.400 -0.619 0.000 2.316 215 K HA 0.764 5.084 4.320 0.000 0.000 0.234 215 K C -2.896 173.297 176.600 -0.677 0.000 1.054 215 K CA -2.219 53.729 56.287 -0.565 0.000 0.879 215 K CB 2.018 34.396 32.500 -0.202 0.000 1.252 215 K HN 0.096 nan 8.250 nan 0.000 0.471 216 P HA 0.028 nan 4.420 nan 0.000 0.264 216 P C 0.074 177.409 177.300 0.057 0.000 1.193 216 P CA 1.258 64.399 63.100 0.068 0.000 0.763 216 P CB 0.438 32.240 31.700 0.170 0.000 0.810 217 G N 2.659 111.554 108.800 0.158 0.000 2.143 217 G HA2 -0.145 3.815 3.960 0.000 0.000 0.175 217 G HA3 -0.145 3.815 3.960 0.000 0.000 0.175 217 G C 0.377 175.407 174.900 0.217 0.000 1.004 217 G CA -0.349 44.840 45.100 0.148 0.000 0.671 217 G HN 0.479 nan 8.290 nan 0.000 0.512 218 D N 0.415 120.957 120.400 0.236 0.000 2.469 218 D HA 0.239 4.879 4.640 0.000 0.000 0.213 218 D C 1.079 177.621 176.300 0.403 0.000 1.135 218 D CA 0.241 54.394 54.000 0.256 0.000 0.834 218 D CB 0.592 41.449 40.800 0.093 0.000 1.009 218 D HN 0.282 nan 8.370 nan 0.000 0.507 219 S N -0.817 115.147 115.700 0.440 0.000 2.579 219 S HA 0.382 4.852 4.470 0.000 0.000 0.275 219 S C 1.525 176.303 174.600 0.298 0.000 1.345 219 S CA 0.719 59.152 58.200 0.388 0.000 1.031 219 S CB 1.340 64.753 63.200 0.355 0.000 0.892 219 S HN 0.445 nan 8.310 nan 0.000 0.529 220 G N 2.176 111.099 108.800 0.204 0.000 2.284 220 G HA2 -0.256 3.704 3.960 0.000 0.000 0.247 220 G HA3 -0.256 3.704 3.960 0.000 0.000 0.247 220 G C 0.075 175.055 174.900 0.133 0.000 1.012 220 G CA -0.107 45.093 45.100 0.168 0.000 0.618 220 G HN 0.661 nan 8.290 nan 0.000 0.521 221 R N 2.154 122.719 120.500 0.107 0.000 2.489 221 R HA 0.361 4.701 4.340 0.000 0.000 0.287 221 R C -2.093 174.193 176.300 -0.024 0.000 1.053 221 R CA -0.626 55.435 56.100 -0.066 0.000 1.036 221 R CB 0.581 30.785 30.300 -0.161 0.000 0.966 221 R HN 0.293 nan 8.270 nan 0.000 0.432 222 P HA 0.207 nan 4.420 nan 0.000 0.282 222 P C -0.554 176.490 177.300 -0.427 0.000 1.259 222 P CA -0.273 62.612 63.100 -0.358 0.000 0.826 222 P CB 1.037 32.355 31.700 -0.637 0.000 1.064 223 I N 2.166 122.499 120.570 -0.396 0.000 2.359 223 I HA 0.276 4.446 4.170 0.000 0.000 0.284 223 I C -0.003 175.981 176.117 -0.222 0.000 1.018 223 I CA -0.671 60.479 61.300 -0.250 0.000 1.173 223 I CB 0.314 38.075 38.000 -0.399 0.000 1.326 223 I HN 0.134 nan 8.210 nan 0.000 0.462 224 F N 4.050 124.093 119.950 0.154 0.000 2.380 224 F HA 0.321 4.848 4.527 0.000 0.000 0.321 224 F C 0.800 176.751 175.800 0.251 0.000 1.103 224 F CA -0.612 57.486 58.000 0.162 0.000 1.067 224 F CB 0.576 39.646 39.000 0.116 0.000 1.265 224 F HN 0.461 nan 8.300 nan 0.000 0.517 225 D N -0.654 120.012 120.400 0.444 0.000 2.560 225 D HA 0.191 4.831 4.640 0.000 0.000 0.277 225 D C 0.213 176.609 176.300 0.160 0.000 1.194 225 D CA -0.413 53.764 54.000 0.296 0.000 1.092 225 D CB 0.058 41.013 40.800 0.258 0.000 1.169 225 D HN 0.238 nan 8.370 nan 0.000 0.607 226 N N -1.284 117.446 118.700 0.051 0.000 2.494 226 N HA 0.010 4.750 4.740 0.000 0.000 0.182 226 N C 0.697 176.217 175.510 0.017 0.000 1.076 226 N CA 0.452 53.519 53.050 0.028 0.000 0.908 226 N CB 0.041 38.525 38.487 -0.005 0.000 0.967 226 N HN 0.361 nan 8.380 nan 0.000 0.449 227 K N -0.703 119.714 120.400 0.029 0.000 2.374 227 K HA 0.202 4.522 4.320 0.000 0.000 0.196 227 K C 0.582 177.176 176.600 -0.010 0.000 1.023 227 K CA 0.256 56.546 56.287 0.005 0.000 1.103 227 K CB 0.579 33.083 32.500 0.007 0.000 0.848 227 K HN 0.187 nan 8.250 nan 0.000 0.528 228 G N 1.633 110.436 108.800 0.005 0.000 2.194 228 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 228 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 228 G C -0.119 174.844 174.900 0.106 0.000 0.987 228 G CA -0.355 44.705 45.100 -0.066 0.000 0.635 228 G HN 0.207 nan 8.290 nan 0.000 0.520 229 R N 0.479 121.061 120.500 0.138 0.000 2.449 229 R HA 0.459 4.799 4.340 0.000 0.000 0.296 229 R C 0.722 177.188 176.300 0.277 0.000 1.047 229 R CA -0.032 56.156 56.100 0.147 0.000 1.018 229 R CB 0.979 31.314 30.300 0.057 0.000 0.962 229 R HN 0.131 nan 8.270 nan 0.000 0.428 230 V N 4.838 124.893 119.914 0.235 0.000 2.529 230 V HA -0.035 4.085 4.120 0.000 0.000 0.292 230 V C 0.974 177.144 176.094 0.125 0.000 1.028 230 V CA 0.291 62.687 62.300 0.160 0.000 1.074 230 V CB 1.286 33.176 31.823 0.113 0.000 0.958 230 V HN 0.677 nan 8.190 nan 0.000 0.481 231 V N 3.495 123.498 119.914 0.147 0.000 3.523 231 V HA 0.583 4.703 4.120 0.000 0.000 0.255 231 V C 0.592 176.806 176.094 0.201 0.000 1.226 231 V CA 0.967 63.377 62.300 0.183 0.000 1.092 231 V CB 0.122 31.983 31.823 0.064 0.000 0.817 231 V HN 0.994 nan 8.190 nan 0.000 0.458 232 A N -0.300 122.546 122.820 0.043 0.000 2.567 232 A HA 0.744 5.064 4.320 0.000 0.000 0.291 232 A C -1.787 175.680 177.584 -0.195 0.000 1.048 232 A CA -0.413 51.524 52.037 -0.166 0.000 0.661 232 A CB 1.015 19.696 19.000 -0.531 0.000 1.288 232 A HN 0.075 nan 8.150 nan 0.000 0.424 233 I N 1.071 121.512 120.570 -0.215 0.000 2.436 233 I HA 0.405 4.575 4.170 0.000 0.000 0.289 233 I C -0.402 175.654 176.117 -0.102 0.000 1.010 233 I CA -1.073 60.151 61.300 -0.127 0.000 1.098 233 I CB 2.043 39.992 38.000 -0.085 0.000 1.266 233 I HN 0.423 nan 8.210 nan 0.000 0.434 234 V N 6.978 126.887 119.914 -0.008 0.000 2.572 234 V HA 0.104 4.224 4.120 0.000 0.000 0.291 234 V C 0.943 177.120 176.094 0.139 0.000 1.039 234 V CA 0.254 62.600 62.300 0.078 0.000 1.055 234 V CB 1.147 33.138 31.823 0.280 0.000 0.969 234 V HN 0.670 nan 8.190 nan 0.000 0.482 235 L N 3.310 124.582 121.223 0.081 0.000 2.577 235 L HA 0.552 4.892 4.340 0.000 0.000 0.225 235 L C 0.971 177.894 176.870 0.089 0.000 1.053 235 L CA 0.800 55.724 54.840 0.140 0.000 0.866 235 L CB 0.554 42.662 42.059 0.083 0.000 1.132 235 L HN 0.862 nan 8.230 nan 0.000 0.486 236 G N -0.935 107.724 108.800 -0.234 0.000 2.313 236 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 236 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 236 G C -1.691 172.408 174.900 -1.336 0.000 1.356 236 G CA -0.008 44.520 45.100 -0.954 0.000 0.833 236 G HN 0.069 nan 8.290 nan 0.000 0.552 237 G N -1.458 106.283 108.800 -1.765 0.000 2.659 237 G HA2 0.844 4.804 3.960 0.000 0.000 0.296 237 G HA3 0.844 4.804 3.960 0.000 0.000 0.296 237 G C -0.678 173.972 174.900 -0.418 0.000 1.369 237 G CA 0.447 45.006 45.100 -0.903 0.000 0.937 237 G HN 1.748 nan 8.290 nan 0.000 0.485 238 A N 0.904 123.607 122.820 -0.196 0.000 2.276 238 A HA 0.620 4.940 4.320 0.000 0.000 0.316 238 A C 0.201 177.778 177.584 -0.011 0.000 1.229 238 A CA -0.731 51.250 52.037 -0.093 0.000 0.851 238 A CB 0.511 19.463 19.000 -0.080 0.000 1.165 238 A HN 0.730 nan 8.150 nan 0.000 0.513 239 N N 1.991 120.706 118.700 0.025 0.000 2.470 239 N HA 0.129 4.869 4.740 0.000 0.000 0.268 239 N C -0.131 175.400 175.510 0.035 0.000 1.136 239 N CA -0.043 53.042 53.050 0.058 0.000 0.961 239 N CB 0.515 39.049 38.487 0.079 0.000 1.067 239 N HN 0.702 nan 8.380 nan 0.000 0.468 240 E N 2.865 123.088 120.200 0.038 0.000 2.887 240 E HA 0.218 4.568 4.350 0.000 0.000 0.206 240 E C 0.760 177.378 176.600 0.029 0.000 0.983 240 E CA -0.355 56.060 56.400 0.025 0.000 1.141 240 E CB 0.893 30.602 29.700 0.016 0.000 1.061 240 E HN 0.933 nan 8.360 nan 0.000 0.468 241 G N 1.477 110.301 108.800 0.039 0.000 3.035 241 G HA2 -0.363 3.597 3.960 0.000 0.000 0.242 241 G HA3 -0.363 3.597 3.960 0.000 0.000 0.242 241 G C 1.130 176.058 174.900 0.046 0.000 1.524 241 G CA 0.078 45.200 45.100 0.038 0.000 1.038 241 G HN 0.192 nan 8.290 nan 0.000 0.561 242 S N 1.142 116.866 115.700 0.041 0.000 2.359 242 S HA 0.062 4.532 4.470 0.000 0.000 0.224 242 S C 1.292 175.928 174.600 0.060 0.000 1.035 242 S CA 1.765 59.993 58.200 0.047 0.000 1.018 242 S CB -0.142 63.082 63.200 0.040 0.000 0.876 242 S HN 0.657 nan 8.310 nan 0.000 0.448 243 R N 0.239 120.773 120.500 0.058 0.000 2.778 243 R HA 0.550 4.890 4.340 0.000 0.000 0.277 243 R C -1.059 175.283 176.300 0.070 0.000 0.977 243 R CA -0.309 55.831 56.100 0.068 0.000 0.950 243 R CB 1.620 31.954 30.300 0.058 0.000 1.165 243 R HN -0.010 nan 8.270 nan 0.000 0.474 244 T N 1.108 115.717 114.554 0.091 0.000 2.797 244 T HA 0.423 4.773 4.350 0.000 0.000 0.279 244 T C -0.607 174.130 174.700 0.061 0.000 0.991 244 T CA -0.505 61.651 62.100 0.093 0.000 0.979 244 T CB 1.526 70.501 68.868 0.180 0.000 0.943 244 T HN 0.643 nan 8.240 nan 0.000 0.444 245 A N 4.560 127.393 122.820 0.021 0.000 2.302 245 A HA 0.606 4.926 4.320 0.000 0.000 0.295 245 A C 0.176 177.742 177.584 -0.029 0.000 1.235 245 A CA -0.540 51.501 52.037 0.007 0.000 0.876 245 A CB -0.140 18.855 19.000 -0.009 0.000 1.133 245 A HN 0.870 nan 8.150 nan 0.000 0.533 246 L N 2.016 123.233 121.223 -0.011 0.000 2.426 246 L HA 0.236 4.576 4.340 0.000 0.000 0.271 246 L C 1.010 177.828 176.870 -0.086 0.000 1.169 246 L CA -0.090 54.699 54.840 -0.085 0.000 0.836 246 L CB 1.178 43.192 42.059 -0.074 0.000 1.112 246 L HN 0.661 nan 8.230 nan 0.000 0.465 247 S N 2.826 118.421 115.700 -0.175 0.000 2.420 247 S HA 0.572 5.042 4.470 0.000 0.000 0.313 247 S C -0.418 174.120 174.600 -0.104 0.000 1.079 247 S CA -0.759 57.364 58.200 -0.129 0.000 1.104 247 S CB 0.436 63.529 63.200 -0.179 0.000 0.969 247 S HN 0.402 nan 8.310 nan 0.000 0.471 248 V N 2.807 122.679 119.914 -0.069 0.000 3.113 248 V HA 0.809 4.929 4.120 0.000 0.000 0.316 248 V C -0.541 175.476 176.094 -0.129 0.000 1.125 248 V CA -0.856 61.380 62.300 -0.108 0.000 1.026 248 V CB 1.698 33.426 31.823 -0.158 0.000 1.080 248 V HN 0.428 nan 8.190 nan 0.000 0.444 249 V N 1.508 121.296 119.914 -0.210 0.000 2.370 249 V HA 0.705 4.825 4.120 0.000 0.000 0.283 249 V C 0.139 175.942 176.094 -0.485 0.000 1.023 249 V CA 0.309 62.410 62.300 -0.332 0.000 0.857 249 V CB 1.390 33.000 31.823 -0.356 0.000 0.985 249 V HN 1.185 nan 8.190 nan 0.000 0.443 250 T N 3.960 118.216 114.554 -0.496 0.000 2.900 250 T HA 0.440 4.790 4.350 0.000 0.000 0.303 250 T C -1.051 173.375 174.700 -0.457 0.000 1.142 250 T CA -0.503 61.343 62.100 -0.424 0.000 1.007 250 T CB 1.553 70.379 68.868 -0.071 0.000 1.156 250 T HN 0.547 nan 8.240 nan 0.000 0.490 251 W N 2.443 123.728 121.300 -0.024 0.000 2.322 251 W HA 0.378 5.038 4.660 0.000 0.000 0.307 251 W C 0.355 176.923 176.519 0.081 0.000 1.220 251 W CA -0.431 56.919 57.345 0.009 0.000 1.210 251 W CB 0.330 29.837 29.460 0.079 0.000 1.223 251 W HN 0.612 nan 8.180 nan 0.000 0.511 252 N N 3.936 122.761 118.700 0.207 0.000 2.626 252 N HA 0.181 4.922 4.740 0.000 0.000 0.249 252 N C -0.031 175.611 175.510 0.220 0.000 1.021 252 N CA -0.175 52.985 53.050 0.183 0.000 0.886 252 N CB 0.679 39.213 38.487 0.078 0.000 1.149 252 N HN 0.422 nan 8.380 nan 0.000 0.517 253 K N 0.993 121.609 120.400 0.361 0.000 3.196 253 K HA -0.252 4.068 4.320 0.000 0.000 0.508 253 K C -0.111 176.654 176.600 0.276 0.000 1.844 253 K CA 1.830 58.349 56.287 0.387 0.000 0.810 253 K CB -0.824 31.800 32.500 0.205 0.000 1.356 253 K HN 0.639 nan 8.250 nan 0.000 0.556 254 D N 0.258 120.769 120.400 0.185 0.000 2.277 254 D HA 0.042 4.682 4.640 0.000 0.000 0.208 254 D C 0.614 177.045 176.300 0.219 0.000 0.962 254 D CA 1.125 55.229 54.000 0.173 0.000 0.865 254 D CB -0.124 40.746 40.800 0.118 0.000 0.939 254 D HN 0.231 nan 8.370 nan 0.000 0.510 255 M N 0.549 120.249 119.600 0.166 0.000 2.202 255 M HA 0.264 4.744 4.480 0.000 0.000 0.316 255 M C 0.005 176.306 176.300 0.001 0.000 1.138 255 M CA -0.675 54.673 55.300 0.081 0.000 1.151 255 M CB 1.351 33.970 32.600 0.031 0.000 1.422 255 M HN -0.221 nan 8.290 nan 0.000 0.471 256 V N 0.736 120.513 119.914 -0.227 0.000 2.617 256 V HA 0.692 4.812 4.120 0.000 0.000 0.298 256 V C -0.203 175.490 176.094 -0.669 0.000 1.048 256 V CA -0.011 61.944 62.300 -0.575 0.000 0.964 256 V CB 1.935 33.366 31.823 -0.653 0.000 1.004 256 V HN 1.011 nan 8.190 nan 0.000 0.466 257 T N 4.874 119.045 114.554 -0.637 0.000 2.841 257 T HA 0.562 4.912 4.350 0.000 0.000 0.296 257 T C -1.075 173.416 174.700 -0.348 0.000 1.166 257 T CA -0.741 61.088 62.100 -0.452 0.000 1.007 257 T CB 1.832 70.586 68.868 -0.189 0.000 1.253 257 T HN 0.569 nan 8.240 nan 0.000 0.511 258 R N 1.375 121.806 120.500 -0.116 0.000 2.502 258 R HA 0.580 4.920 4.340 0.000 0.000 0.300 258 R C -2.011 174.283 176.300 -0.011 0.000 0.984 258 R CA -0.458 55.617 56.100 -0.041 0.000 0.882 258 R CB 1.409 31.776 30.300 0.110 0.000 1.180 258 R HN 0.524 nan 8.270 nan 0.000 0.444 259 V N 4.204 124.103 119.914 -0.025 0.000 2.328 259 V HA 0.348 4.468 4.120 0.000 0.000 0.278 259 V C -0.109 175.975 176.094 -0.017 0.000 1.021 259 V CA -0.368 61.930 62.300 -0.004 0.000 0.838 259 V CB 1.622 33.459 31.823 0.024 0.000 0.999 259 V HN 0.703 nan 8.190 nan 0.000 0.447 260 T N 7.198 121.738 114.554 -0.023 0.000 2.842 260 T HA 0.408 4.758 4.350 0.000 0.000 0.308 260 T C -2.414 172.257 174.700 -0.047 0.000 1.041 260 T CA -0.998 61.074 62.100 -0.046 0.000 0.964 260 T CB 1.464 70.302 68.868 -0.049 0.000 0.972 260 T HN 0.405 nan 8.240 nan 0.000 0.460 261 P HA 0.111 nan 4.420 nan 0.000 0.269 261 P C 0.080 177.347 177.300 -0.055 0.000 1.215 261 P CA -0.471 62.600 63.100 -0.049 0.000 0.780 261 P CB 0.524 32.193 31.700 -0.053 0.000 0.898 262 E N 1.628 121.803 120.200 -0.042 0.000 2.493 262 E HA 0.173 4.523 4.350 0.000 0.000 0.255 262 E C 0.650 177.224 176.600 -0.044 0.000 0.999 262 E CA 0.613 56.990 56.400 -0.039 0.000 0.934 262 E CB -0.609 29.074 29.700 -0.029 0.000 0.940 262 E HN 0.742 nan 8.360 nan 0.000 0.473 263 G N 3.513 112.284 108.800 -0.049 0.000 2.212 263 G HA2 -0.248 3.712 3.960 0.000 0.000 0.255 263 G HA3 -0.248 3.712 3.960 0.000 0.000 0.255 263 G C -0.074 174.783 174.900 -0.072 0.000 1.062 263 G CA 0.231 45.301 45.100 -0.050 0.000 0.815 263 G HN 0.487 nan 8.290 nan 0.000 0.497 264 S N -0.384 115.255 115.700 -0.103 0.000 2.548 264 S HA 0.471 4.941 4.470 0.000 0.000 0.277 264 S C 0.255 174.744 174.600 -0.186 0.000 1.315 264 S CA -0.187 57.913 58.200 -0.167 0.000 1.050 264 S CB 1.664 64.747 63.200 -0.195 0.000 0.918 264 S HN 0.454 nan 8.310 nan 0.000 0.497 265 E N 2.044 122.097 120.200 -0.246 0.000 2.109 265 E HA 0.121 4.471 4.350 0.000 0.000 0.278 265 E C -0.356 176.008 176.600 -0.394 0.000 0.954 265 E CA -0.313 55.965 56.400 -0.204 0.000 0.779 265 E CB 0.672 30.334 29.700 -0.063 0.000 1.093 265 E HN 0.579 nan 8.360 nan 0.000 0.401 266 E N 5.091 125.116 120.200 -0.292 0.000 2.238 266 E HA -0.025 4.326 4.350 0.000 0.000 0.264 266 E C -0.441 176.081 176.600 -0.130 0.000 1.136 266 E CA -0.412 55.782 56.400 -0.343 0.000 0.929 266 E CB 0.375 29.806 29.700 -0.448 0.000 1.010 266 E HN 0.401 nan 8.360 nan 0.000 0.440 267 W N 0.000 121.324 121.300 0.041 0.000 2.388 267 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 267 W CA 0.000 57.424 57.345 0.131 0.000 1.226 267 W CB 0.000 29.565 29.460 0.175 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535