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 1apy_1_B DATA FIRST_RESID 183 DATA SEQUENCE TIGMVVIHKT GHIAAGTSTN GIKFKIHGRV GDSPIPGAGA YADDTAGAAA DATA SEQUENCE ATGNGDILMR FLPSYQAVEY MRRGEDPTIA cQKVISRIQK HFPEFFGAVI DATA SEQUENCE cANVTGSYGA AcNKLSTFTQ FSFMVYNSEK NQPTEEKVDc I 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.732 174.700 0.054 0.000 1.109 183 T CA 0.000 62.121 62.100 0.034 0.000 1.349 183 T CB 0.000 68.879 68.868 0.019 0.000 0.612 184 I N 1.744 122.344 120.570 0.049 0.000 2.447 184 I HA 0.727 4.898 4.170 0.002 0.000 0.287 184 I C -0.207 175.946 176.117 0.060 0.000 1.023 184 I CA -0.425 60.913 61.300 0.063 0.000 1.083 184 I CB 1.023 39.054 38.000 0.053 0.000 1.245 184 I HN 0.812 nan 8.210 nan 0.000 0.434 185 G N 7.790 116.637 108.800 0.079 0.000 2.417 185 G HA2 0.608 4.569 3.960 0.002 0.000 0.320 185 G HA3 0.608 4.569 3.960 0.002 0.000 0.320 185 G C -1.264 173.683 174.900 0.079 0.000 1.204 185 G CA -0.612 44.531 45.100 0.071 0.000 0.923 185 G HN 0.618 nan 8.290 nan 0.000 0.466 186 M N 3.247 122.886 119.600 0.064 0.000 2.393 186 M HA 0.640 5.122 4.480 0.002 0.000 0.299 186 M C -1.621 174.714 176.300 0.058 0.000 1.103 186 M CA -0.706 54.633 55.300 0.065 0.000 0.910 186 M CB 2.390 35.022 32.600 0.054 0.000 1.659 186 M HN 0.242 nan 8.290 nan 0.000 0.445 187 V N 4.900 124.853 119.914 0.065 0.000 2.495 187 V HA 0.697 4.818 4.120 0.002 0.000 0.298 187 V C -0.988 175.144 176.094 0.062 0.000 1.031 187 V CA -0.611 61.727 62.300 0.063 0.000 0.871 187 V CB 2.041 33.909 31.823 0.075 0.000 0.988 187 V HN 0.705 nan 8.190 nan 0.000 0.432 188 V N 6.195 126.144 119.914 0.058 0.000 2.623 188 V HA 0.529 4.650 4.120 0.002 0.000 0.304 188 V C -0.601 175.540 176.094 0.077 0.000 1.054 188 V CA -0.378 61.959 62.300 0.062 0.000 0.882 188 V CB 2.120 33.975 31.823 0.053 0.000 1.002 188 V HN 0.700 nan 8.190 nan 0.000 0.424 189 I N 4.430 125.051 120.570 0.084 0.000 2.382 189 I HA 0.394 4.565 4.170 0.002 0.000 0.285 189 I C 0.428 176.614 176.117 0.114 0.000 1.007 189 I CA -0.489 60.871 61.300 0.101 0.000 1.142 189 I CB 1.004 39.056 38.000 0.086 0.000 1.289 189 I HN 0.689 nan 8.210 nan 0.000 0.453 190 H N 5.910 124.997 119.070 0.028 0.000 2.801 190 H HA 0.019 4.576 4.556 0.002 0.000 0.377 190 H C 0.929 176.246 175.328 -0.018 0.000 1.304 190 H CA 0.601 56.653 56.048 0.006 0.000 1.451 190 H CB 1.296 31.072 29.762 0.023 0.000 1.474 190 H HN 0.597 nan 8.280 nan 0.000 0.620 191 K N 0.357 120.487 120.400 -0.450 0.000 2.211 191 K HA -0.114 4.207 4.320 0.002 0.000 0.203 191 K C 1.851 178.354 176.600 -0.162 0.000 1.050 191 K CA 1.568 57.688 56.287 -0.279 0.000 0.945 191 K CB -0.059 32.241 32.500 -0.334 0.000 0.732 191 K HN 0.724 nan 8.250 nan 0.000 0.451 192 T N -3.307 111.180 114.554 -0.112 0.000 3.035 192 T HA 0.068 4.419 4.350 0.002 0.000 0.268 192 T C 1.369 175.973 174.700 -0.160 0.000 1.109 192 T CA 0.923 62.956 62.100 -0.112 0.000 1.119 192 T CB 0.030 68.808 68.868 -0.150 0.000 0.900 192 T HN 0.385 nan 8.240 nan 0.000 0.503 193 G N 0.656 109.424 108.800 -0.054 0.000 2.179 193 G HA2 -0.173 3.788 3.960 0.002 0.000 0.220 193 G HA3 -0.173 3.788 3.960 0.002 0.000 0.220 193 G C -0.247 174.719 174.900 0.109 0.000 0.990 193 G CA -0.227 44.877 45.100 0.005 0.000 0.646 193 G HN 0.678 nan 8.290 nan 0.000 0.517 194 H N 0.553 119.680 119.070 0.094 0.000 2.742 194 H HA 0.562 5.119 4.556 0.002 0.000 0.302 194 H C 0.995 176.350 175.328 0.045 0.000 1.069 194 H CA -0.289 55.786 56.048 0.044 0.000 1.446 194 H CB 0.452 30.211 29.762 -0.006 0.000 1.462 194 H HN 0.365 nan 8.280 nan 0.000 0.499 195 I N 1.873 122.526 120.570 0.139 0.000 2.498 195 I HA 0.587 4.758 4.170 0.002 0.000 0.301 195 I C 0.322 176.452 176.117 0.021 0.000 0.984 195 I CA -0.832 60.513 61.300 0.075 0.000 1.204 195 I CB 1.651 39.684 38.000 0.055 0.000 1.362 195 I HN 0.530 nan 8.210 nan 0.000 0.471 196 A N 3.776 126.608 122.820 0.020 0.000 2.572 196 A HA 0.963 5.284 4.320 0.002 0.000 0.295 196 A C -1.331 176.256 177.584 0.006 0.000 1.072 196 A CA -0.524 51.509 52.037 -0.007 0.000 0.691 196 A CB 1.871 20.867 19.000 -0.007 0.000 1.291 196 A HN 0.869 nan 8.150 nan 0.000 0.404 197 A N -0.234 122.583 122.820 -0.006 0.000 2.556 197 A HA 1.010 5.331 4.320 0.002 0.000 0.294 197 A C -0.146 177.445 177.584 0.013 0.000 1.091 197 A CA -0.135 51.910 52.037 0.015 0.000 0.704 197 A CB 1.698 20.711 19.000 0.022 0.000 1.300 197 A HN 2.531 nan 8.150 nan 0.000 0.406 198 G N -0.818 107.997 108.800 0.026 0.000 2.576 198 G HA2 0.811 4.772 3.960 0.002 0.000 0.290 198 G HA3 0.811 4.772 3.960 0.002 0.000 0.290 198 G C -0.792 174.126 174.900 0.031 0.000 1.442 198 G CA 0.330 45.443 45.100 0.023 0.000 0.792 198 G HN 1.872 nan 8.290 nan 0.000 0.491 199 T N -2.738 111.831 114.554 0.025 0.000 2.843 199 T HA 0.831 5.182 4.350 0.002 0.000 0.302 199 T C -0.869 173.843 174.700 0.019 0.000 1.232 199 T CA -0.519 61.596 62.100 0.026 0.000 1.009 199 T CB 1.806 70.689 68.868 0.026 0.000 1.254 199 T HN 1.701 nan 8.240 nan 0.000 0.504 200 S N -0.129 115.583 115.700 0.019 0.000 2.543 200 S HA 0.744 5.215 4.470 0.002 0.000 0.273 200 S C -1.306 173.301 174.600 0.013 0.000 1.152 200 S CA -0.209 57.998 58.200 0.013 0.000 0.910 200 S CB 1.723 64.930 63.200 0.013 0.000 1.105 200 S HN 1.297 nan 8.310 nan 0.000 0.465 201 T N 1.817 116.374 114.554 0.006 0.000 2.786 201 T HA 0.424 4.775 4.350 0.002 0.000 0.316 201 T C -0.861 173.836 174.700 -0.004 0.000 1.503 201 T CA -0.444 61.658 62.100 0.004 0.000 1.019 201 T CB 0.917 69.787 68.868 0.003 0.000 1.415 201 T HN 0.723 nan 8.240 nan 0.000 0.496 202 N N 1.056 119.750 118.700 -0.009 0.000 2.214 202 N HA 0.454 5.196 4.740 0.002 0.000 0.214 202 N C 1.003 176.498 175.510 -0.026 0.000 1.132 202 N CA 0.599 53.638 53.050 -0.018 0.000 0.856 202 N CB 0.392 38.866 38.487 -0.021 0.000 1.020 202 N HN 1.219 nan 8.380 nan 0.000 0.509 203 G N 0.929 109.718 108.800 -0.019 0.000 2.584 203 G HA2 -0.206 3.755 3.960 0.002 0.000 0.229 203 G HA3 -0.206 3.755 3.960 0.002 0.000 0.229 203 G C -0.428 174.456 174.900 -0.026 0.000 1.320 203 G CA -0.143 44.945 45.100 -0.020 0.000 0.891 203 G HN 0.693 nan 8.290 nan 0.000 0.573 204 I N -1.936 118.617 120.570 -0.028 0.000 2.525 204 I HA 0.728 4.899 4.170 0.002 0.000 0.301 204 I C 0.400 176.454 176.117 -0.105 0.000 0.992 204 I CA -1.256 60.020 61.300 -0.039 0.000 1.162 204 I CB 1.551 39.553 38.000 0.004 0.000 1.332 204 I HN 0.544 nan 8.210 nan 0.000 0.458 205 K N 4.263 124.542 120.400 -0.203 0.000 2.448 205 K HA 0.166 4.487 4.320 0.002 0.000 0.278 205 K C -0.750 175.615 176.600 -0.391 0.000 1.009 205 K CA 0.066 56.040 56.287 -0.521 0.000 0.995 205 K CB -0.039 31.989 32.500 -0.786 0.000 0.917 205 K HN 0.650 nan 8.250 nan 0.000 0.481 206 F N -0.777 119.188 119.950 0.024 0.000 3.084 206 F HA -0.322 4.206 4.527 0.002 0.000 0.286 206 F C 0.578 176.396 175.800 0.031 0.000 0.855 206 F CA 0.727 58.743 58.000 0.026 0.000 1.091 206 F CB -2.239 36.773 39.000 0.019 0.000 1.177 206 F HN 0.549 nan 8.300 nan 0.000 0.542 207 K N 0.696 121.157 120.400 0.102 0.000 2.336 207 K HA 0.455 4.776 4.320 0.002 0.000 0.262 207 K C 0.454 177.116 176.600 0.104 0.000 0.992 207 K CA -0.553 55.783 56.287 0.081 0.000 0.927 207 K CB 1.136 33.656 32.500 0.033 0.000 0.956 207 K HN 0.312 nan 8.250 nan 0.000 0.495 208 I N 2.155 122.777 120.570 0.087 0.000 2.648 208 I HA -0.082 4.089 4.170 0.002 0.000 0.284 208 I C 0.705 176.890 176.117 0.113 0.000 1.153 208 I CA -0.255 61.104 61.300 0.100 0.000 1.426 208 I CB 0.052 38.096 38.000 0.074 0.000 1.381 208 I HN 0.655 nan 8.210 nan 0.000 0.571 209 H N 5.292 124.381 119.070 0.031 0.000 3.237 209 H HA 0.098 4.655 4.556 0.002 0.000 0.270 209 H C 0.950 176.287 175.328 0.015 0.000 0.900 209 H CA 1.044 57.106 56.048 0.023 0.000 1.415 209 H CB -0.109 29.667 29.762 0.022 0.000 1.484 209 H HN 0.773 nan 8.280 nan 0.000 0.540 210 G N 4.019 112.669 108.800 -0.249 0.000 2.179 210 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 210 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 210 G C 0.534 175.381 174.900 -0.088 0.000 0.990 210 G CA -0.068 44.914 45.100 -0.197 0.000 0.646 210 G HN 0.781 nan 8.290 nan 0.000 0.517 211 R N 0.725 121.195 120.500 -0.050 0.000 2.491 211 R HA 0.486 4.827 4.340 0.002 0.000 0.283 211 R C -0.738 175.541 176.300 -0.034 0.000 1.072 211 R CA 0.230 56.314 56.100 -0.026 0.000 1.048 211 R CB 0.864 31.163 30.300 -0.002 0.000 0.983 211 R HN 0.257 nan 8.270 nan 0.000 0.450 212 V N 4.331 124.227 119.914 -0.030 0.000 2.531 212 V HA 0.424 4.545 4.120 0.002 0.000 0.301 212 V C 0.891 176.969 176.094 -0.025 0.000 1.034 212 V CA -0.489 61.794 62.300 -0.030 0.000 0.865 212 V CB 1.739 33.542 31.823 -0.033 0.000 0.995 212 V HN 0.995 nan 8.190 nan 0.000 0.424 213 G N 2.342 111.129 108.800 -0.022 0.000 2.666 213 G HA2 0.209 4.170 3.960 0.002 0.000 0.207 213 G HA3 0.209 4.170 3.960 0.002 0.000 0.207 213 G C 0.690 175.576 174.900 -0.023 0.000 1.481 213 G CA 0.557 45.644 45.100 -0.021 0.000 1.071 213 G HN 0.722 nan 8.290 nan 0.000 0.572 214 D N -0.967 119.420 120.400 -0.022 0.000 2.289 214 D HA -0.032 4.609 4.640 0.002 0.000 0.207 214 D C 2.155 178.451 176.300 -0.007 0.000 0.966 214 D CA 0.951 54.939 54.000 -0.019 0.000 0.868 214 D CB -0.303 40.485 40.800 -0.020 0.000 0.943 214 D HN 0.198 nan 8.370 nan 0.000 0.514 215 S N 1.648 117.345 115.700 -0.005 0.000 2.365 215 S HA -0.093 4.378 4.470 0.002 0.000 0.225 215 S C -0.708 173.896 174.600 0.008 0.000 1.039 215 S CA 1.640 59.842 58.200 0.004 0.000 1.033 215 S CB -1.054 62.147 63.200 0.002 0.000 0.887 215 S HN 0.454 nan 8.310 nan 0.000 0.447 216 P HA 0.215 nan 4.420 nan 0.000 0.257 216 P C -0.338 176.965 177.300 0.005 0.000 1.281 216 P CA 0.368 63.469 63.100 0.001 0.000 0.826 216 P CB -0.061 31.634 31.700 -0.007 0.000 1.237 217 I N 2.270 122.844 120.570 0.007 0.000 2.304 217 I HA 0.315 4.486 4.170 0.002 0.000 0.291 217 I C -2.455 173.686 176.117 0.040 0.000 1.018 217 I CA -3.540 57.765 61.300 0.008 0.000 1.260 217 I CB 0.638 38.630 38.000 -0.013 0.000 1.390 217 I HN -0.244 nan 8.210 nan 0.000 0.475 218 P HA 0.206 nan 4.420 nan 0.000 0.267 218 P C 0.938 178.342 177.300 0.173 0.000 1.209 218 P CA 0.629 63.824 63.100 0.159 0.000 0.763 218 P CB 0.710 32.501 31.700 0.151 0.000 0.816 219 G N 2.353 111.325 108.800 0.286 0.000 2.241 219 G HA2 -0.282 3.679 3.960 0.002 0.000 0.244 219 G HA3 -0.282 3.679 3.960 0.002 0.000 0.244 219 G C 0.852 175.773 174.900 0.034 0.000 0.998 219 G CA 0.451 45.583 45.100 0.052 0.000 0.621 219 G HN 0.687 nan 8.290 nan 0.000 0.519 220 A N -0.043 122.802 122.820 0.043 0.000 2.050 220 A HA 0.659 4.980 4.320 0.002 0.000 0.214 220 A C 2.553 180.159 177.584 0.036 0.000 1.577 220 A CA 1.545 53.594 52.037 0.019 0.000 0.752 220 A CB -0.892 18.102 19.000 -0.010 0.000 1.220 220 A HN 1.437 nan 8.150 nan 0.000 0.543 221 G N -0.732 108.092 108.800 0.038 0.000 2.421 221 G HA2 0.391 4.352 3.960 0.002 0.000 0.217 221 G HA3 0.391 4.352 3.960 0.002 0.000 0.217 221 G C 0.465 175.401 174.900 0.059 0.000 1.143 221 G CA 1.477 46.599 45.100 0.035 0.000 0.784 221 G HN 1.435 nan 8.290 nan 0.000 0.541 222 A N -2.166 120.713 122.820 0.097 0.000 2.597 222 A HA 0.661 4.982 4.320 0.002 0.000 0.292 222 A C -2.138 175.582 177.584 0.227 0.000 1.057 222 A CA -0.557 51.553 52.037 0.123 0.000 0.674 222 A CB 1.156 20.203 19.000 0.078 0.000 1.278 222 A HN 0.472 nan 8.150 nan 0.000 0.416 223 Y N -0.523 119.801 120.300 0.041 0.000 2.521 223 Y HA 0.620 5.172 4.550 0.002 0.000 0.328 223 Y C -0.575 175.345 175.900 0.034 0.000 1.151 223 Y CA 0.255 58.384 58.100 0.049 0.000 1.054 223 Y CB 1.899 40.406 38.460 0.079 0.000 1.338 223 Y HN 1.664 nan 8.280 nan 0.000 0.453 224 A N 3.697 126.313 122.820 -0.339 0.000 2.486 224 A HA 0.685 5.006 4.320 0.002 0.000 0.300 224 A C -2.104 175.312 177.584 -0.279 0.000 1.048 224 A CA -0.484 51.442 52.037 -0.185 0.000 0.696 224 A CB 1.702 20.634 19.000 -0.113 0.000 1.278 224 A HN 0.556 nan 8.150 nan 0.000 0.405 225 D N 1.066 121.404 120.400 -0.103 0.000 2.891 225 D HA 0.298 4.939 4.640 0.002 0.000 0.224 225 D C -0.383 175.914 176.300 -0.006 0.000 1.321 225 D CA -0.247 53.715 54.000 -0.064 0.000 0.929 225 D CB 1.678 42.481 40.800 0.005 0.000 1.551 225 D HN 0.326 nan 8.370 nan 0.000 0.574 226 D N 0.990 121.389 120.400 -0.002 0.000 2.263 226 D HA -0.112 4.529 4.640 0.002 0.000 0.208 226 D C 1.882 178.209 176.300 0.045 0.000 0.971 226 D CA 1.611 55.636 54.000 0.041 0.000 0.867 226 D CB 0.166 41.002 40.800 0.059 0.000 0.929 226 D HN 0.584 nan 8.370 nan 0.000 0.492 227 T N -3.257 111.316 114.554 0.032 0.000 3.088 227 T HA 0.373 4.724 4.350 0.002 0.000 0.259 227 T C 1.426 176.145 174.700 0.032 0.000 1.122 227 T CA 0.802 62.922 62.100 0.033 0.000 1.095 227 T CB 0.484 69.369 68.868 0.028 0.000 0.930 227 T HN 0.072 nan 8.240 nan 0.000 0.508 228 A N 0.230 123.070 122.820 0.034 0.000 1.852 228 A HA 0.823 5.144 4.320 0.002 0.000 0.205 228 A C 1.189 178.798 177.584 0.042 0.000 1.757 228 A CA 0.523 52.580 52.037 0.033 0.000 1.088 228 A CB 0.376 19.390 19.000 0.023 0.000 1.079 228 A HN 1.078 nan 8.150 nan 0.000 0.524 229 G N -1.722 107.107 108.800 0.049 0.000 2.368 229 G HA2 0.603 4.564 3.960 0.002 0.000 0.269 229 G HA3 0.603 4.564 3.960 0.002 0.000 0.269 229 G C -1.051 173.888 174.900 0.065 0.000 1.291 229 G CA 0.149 45.285 45.100 0.059 0.000 0.903 229 G HN 1.762 nan 8.290 nan 0.000 0.483 230 A N -1.442 121.424 122.820 0.077 0.000 2.606 230 A HA 1.133 5.454 4.320 0.002 0.000 0.293 230 A C -0.354 177.286 177.584 0.094 0.000 1.082 230 A CA 0.479 52.567 52.037 0.085 0.000 0.685 230 A CB 1.293 20.331 19.000 0.063 0.000 1.284 230 A HN 2.613 nan 8.150 nan 0.000 0.408 231 A N -0.366 122.519 122.820 0.108 0.000 2.594 231 A HA 1.004 5.325 4.320 0.002 0.000 0.295 231 A C -0.571 177.068 177.584 0.092 0.000 1.071 231 A CA 0.035 52.126 52.037 0.091 0.000 0.685 231 A CB 1.296 20.347 19.000 0.084 0.000 1.285 231 A HN 2.628 nan 8.150 nan 0.000 0.405 232 A N -0.033 122.827 122.820 0.067 0.000 2.475 232 A HA 0.972 5.293 4.320 0.002 0.000 0.301 232 A C -0.314 177.289 177.584 0.032 0.000 1.059 232 A CA 0.056 52.129 52.037 0.060 0.000 0.710 232 A CB 1.420 20.459 19.000 0.065 0.000 1.288 232 A HN 2.547 nan 8.150 nan 0.000 0.408 233 A N 0.298 123.128 122.820 0.017 0.000 2.423 233 A HA 0.972 5.293 4.320 0.002 0.000 0.304 233 A C -0.261 177.292 177.584 -0.050 0.000 1.104 233 A CA -0.249 51.770 52.037 -0.029 0.000 0.757 233 A CB 1.783 20.770 19.000 -0.021 0.000 1.313 233 A HN 1.671 nan 8.150 nan 0.000 0.423 234 T N -1.001 113.475 114.554 -0.131 0.000 2.894 234 T HA 0.737 5.088 4.350 0.002 0.000 0.309 234 T C -0.008 174.472 174.700 -0.367 0.000 1.208 234 T CA 0.909 62.910 62.100 -0.166 0.000 1.016 234 T CB 1.295 70.115 68.868 -0.080 0.000 1.192 234 T HN 2.621 nan 8.240 nan 0.000 0.491 235 G N 3.129 111.674 108.800 -0.426 0.000 2.240 235 G HA2 0.075 4.036 3.960 0.002 0.000 0.199 235 G HA3 0.075 4.036 3.960 0.002 0.000 0.199 235 G C -1.170 173.562 174.900 -0.281 0.000 1.342 235 G CA -0.415 44.192 45.100 -0.822 0.000 1.145 235 G HN 0.895 nan 8.290 nan 0.000 0.477 236 N N 1.751 120.383 118.700 -0.114 0.000 2.555 236 N HA 0.423 5.164 4.740 0.002 0.000 0.244 236 N C 1.545 177.058 175.510 0.005 0.000 1.114 236 N CA 0.950 54.035 53.050 0.058 0.000 0.963 236 N CB 0.589 39.166 38.487 0.149 0.000 1.276 236 N HN 1.013 nan 8.380 nan 0.000 0.510 237 G N 2.366 111.159 108.800 -0.012 0.000 2.462 237 G HA2 -0.253 3.708 3.960 0.002 0.000 0.220 237 G HA3 -0.253 3.708 3.960 0.002 0.000 0.220 237 G C 1.030 175.911 174.900 -0.033 0.000 1.121 237 G CA 0.425 45.511 45.100 -0.024 0.000 0.758 237 G HN 0.530 nan 8.290 nan 0.000 0.559 238 D N 0.550 120.932 120.400 -0.029 0.000 2.123 238 D HA -0.083 4.558 4.640 0.002 0.000 0.196 238 D C 2.483 178.725 176.300 -0.097 0.000 0.992 238 D CA 0.649 54.619 54.000 -0.050 0.000 0.833 238 D CB -0.046 40.734 40.800 -0.033 0.000 0.954 238 D HN 0.407 nan 8.370 nan 0.000 0.455 239 I N 0.144 120.644 120.570 -0.116 0.000 2.296 239 I HA -0.131 4.040 4.170 0.002 0.000 0.242 239 I C 2.379 178.460 176.117 -0.061 0.000 1.087 239 I CA 0.320 61.497 61.300 -0.205 0.000 1.393 239 I CB -0.124 37.682 38.000 -0.322 0.000 1.093 239 I HN -0.078 nan 8.210 nan 0.000 0.421 240 L N 0.129 121.332 121.223 -0.034 0.000 2.043 240 L HA -0.290 4.051 4.340 0.002 0.000 0.212 240 L C 2.706 179.587 176.870 0.018 0.000 1.075 240 L CA 1.499 56.344 54.840 0.009 0.000 0.752 240 L CB -0.552 41.504 42.059 -0.005 0.000 0.891 240 L HN 0.344 nan 8.230 nan 0.000 0.432 241 M N -0.189 119.391 119.600 -0.034 0.000 2.144 241 M HA -0.259 4.222 4.480 0.002 0.000 0.260 241 M C 2.296 178.520 176.300 -0.126 0.000 1.067 241 M CA 1.839 57.099 55.300 -0.067 0.000 1.095 241 M CB -0.075 32.482 32.600 -0.073 0.000 1.365 241 M HN 0.145 nan 8.290 nan 0.000 0.406 242 R N -1.395 118.985 120.500 -0.200 0.000 2.276 242 R HA -0.029 4.312 4.340 0.002 0.000 0.203 242 R C 0.734 176.615 176.300 -0.698 0.000 1.017 242 R CA 0.677 56.509 56.100 -0.446 0.000 1.010 242 R CB 0.059 30.008 30.300 -0.585 0.000 0.900 242 R HN 0.363 nan 8.270 nan 0.000 0.469 243 F N -0.239 119.617 119.950 -0.156 0.000 2.706 243 F HA 0.240 4.768 4.527 0.002 0.000 0.313 243 F C 0.070 175.803 175.800 -0.113 0.000 1.096 243 F CA -0.540 57.371 58.000 -0.148 0.000 1.219 243 F CB 0.555 39.446 39.000 -0.181 0.000 1.051 243 F HN -0.247 nan 8.300 nan 0.000 0.568 244 L N 2.087 123.310 121.223 -0.000 0.000 3.965 244 L HA -0.224 4.117 4.340 0.002 0.000 0.499 244 L C -1.300 175.593 176.870 0.038 0.000 1.194 244 L CA 0.246 55.076 54.840 -0.017 0.000 0.707 244 L CB -1.780 40.222 42.059 -0.096 0.000 1.414 244 L HN 0.122 nan 8.230 nan 0.000 0.802 245 P HA -0.150 nan 4.420 nan 0.000 0.216 245 P C 1.582 178.908 177.300 0.043 0.000 1.150 245 P CA 1.481 64.611 63.100 0.050 0.000 0.837 245 P CB 0.370 32.093 31.700 0.039 0.000 0.786 246 S N -1.175 114.555 115.700 0.050 0.000 2.387 246 S HA -0.138 4.333 4.470 0.002 0.000 0.226 246 S C 1.945 176.563 174.600 0.029 0.000 1.026 246 S CA 0.692 58.934 58.200 0.070 0.000 0.972 246 S CB -1.172 62.102 63.200 0.122 0.000 0.814 246 S HN 0.194 nan 8.310 nan 0.000 0.477 247 Y N 2.300 122.471 120.300 -0.215 0.000 2.200 247 Y HA -0.142 4.409 4.550 0.002 0.000 0.290 247 Y C 2.557 178.280 175.900 -0.295 0.000 1.137 247 Y CA 1.799 59.607 58.100 -0.486 0.000 1.163 247 Y CB -0.401 37.668 38.460 -0.652 0.000 0.988 247 Y HN 0.131 nan 8.280 nan 0.000 0.518 248 Q N 0.787 120.521 119.800 -0.111 0.000 2.119 248 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 248 Q C 2.257 178.080 176.000 -0.294 0.000 0.972 248 Q CA 1.795 57.443 55.803 -0.258 0.000 0.847 248 Q CB -0.645 28.011 28.738 -0.136 0.000 0.903 248 Q HN 0.552 nan 8.270 nan 0.000 0.433 249 A N -0.672 122.108 122.820 -0.067 0.000 1.902 249 A HA -0.120 4.201 4.320 0.002 0.000 0.217 249 A C 2.235 179.834 177.584 0.025 0.000 1.181 249 A CA 1.682 53.765 52.037 0.077 0.000 0.623 249 A CB -0.783 18.264 19.000 0.078 0.000 0.818 249 A HN 0.259 nan 8.150 nan 0.000 0.443 250 V N -0.013 119.862 119.914 -0.066 0.000 2.515 250 V HA -0.194 3.927 4.120 0.002 0.000 0.250 250 V C 2.534 178.537 176.094 -0.153 0.000 1.058 250 V CA 2.249 64.514 62.300 -0.058 0.000 1.064 250 V CB -0.631 31.199 31.823 0.012 0.000 0.675 250 V HN 0.704 nan 8.190 nan 0.000 0.461 251 E N -0.241 119.748 120.200 -0.353 0.000 2.106 251 E HA -0.199 4.152 4.350 0.002 0.000 0.192 251 E C 1.986 178.483 176.600 -0.171 0.000 0.984 251 E CA 1.555 57.730 56.400 -0.375 0.000 0.806 251 E CB -0.307 29.047 29.700 -0.578 0.000 0.750 251 E HN 0.642 nan 8.360 nan 0.000 0.458 252 Y N -0.061 120.186 120.300 -0.090 0.000 2.163 252 Y HA -0.057 4.494 4.550 0.002 0.000 0.288 252 Y C 2.258 178.138 175.900 -0.034 0.000 1.136 252 Y CA 1.341 59.413 58.100 -0.046 0.000 1.147 252 Y CB -0.465 37.977 38.460 -0.031 0.000 0.987 252 Y HN 0.096 nan 8.280 nan 0.000 0.509 253 M N -0.694 118.988 119.600 0.137 0.000 2.358 253 M HA -0.198 4.283 4.480 0.002 0.000 0.264 253 M C 2.260 178.588 176.300 0.046 0.000 1.064 253 M CA 1.310 56.655 55.300 0.076 0.000 1.093 253 M CB -0.307 32.329 32.600 0.061 0.000 1.401 253 M HN 0.140 nan 8.290 nan 0.000 0.440 254 R N 0.913 121.427 120.500 0.023 0.000 2.120 254 R HA -0.090 4.251 4.340 0.002 0.000 0.234 254 R C 1.380 177.693 176.300 0.022 0.000 1.123 254 R CA 1.232 57.336 56.100 0.008 0.000 0.975 254 R CB 0.084 30.367 30.300 -0.029 0.000 0.866 254 R HN 0.301 nan 8.270 nan 0.000 0.446 255 R N -0.816 119.708 120.500 0.040 0.000 2.391 255 R HA 0.116 4.457 4.340 0.002 0.000 0.249 255 R C 0.584 176.909 176.300 0.042 0.000 0.957 255 R CA 0.507 56.634 56.100 0.046 0.000 1.093 255 R CB 0.738 31.077 30.300 0.066 0.000 1.156 255 R HN 0.529 nan 8.270 nan 0.000 0.526 256 G N 0.699 109.522 108.800 0.037 0.000 2.195 256 G HA2 -0.252 3.709 3.960 0.002 0.000 0.246 256 G HA3 -0.252 3.709 3.960 0.002 0.000 0.246 256 G C 0.020 174.934 174.900 0.022 0.000 0.984 256 G CA -0.330 44.786 45.100 0.027 0.000 0.633 256 G HN 0.322 nan 8.290 nan 0.000 0.525 257 E N 1.154 121.374 120.200 0.032 0.000 2.437 257 E HA 0.229 4.580 4.350 0.002 0.000 0.263 257 E C 0.283 176.886 176.600 0.005 0.000 1.030 257 E CA 0.371 56.776 56.400 0.008 0.000 0.934 257 E CB 0.654 30.358 29.700 0.006 0.000 0.943 257 E HN 0.519 nan 8.360 nan 0.000 0.444 258 D N 2.701 123.091 120.400 -0.016 0.000 2.389 258 D HA 0.033 4.674 4.640 0.002 0.000 0.247 258 D C -1.802 174.492 176.300 -0.009 0.000 1.128 258 D CA -1.427 52.563 54.000 -0.015 0.000 0.884 258 D CB 1.050 41.834 40.800 -0.028 0.000 1.194 258 D HN -0.021 nan 8.370 nan 0.000 0.441 259 P HA -0.206 nan 4.420 nan 0.000 0.217 259 P C 1.061 178.368 177.300 0.011 0.000 1.158 259 P CA 1.740 64.853 63.100 0.021 0.000 0.887 259 P CB 0.087 31.805 31.700 0.030 0.000 0.792 260 T N -0.878 113.674 114.554 -0.004 0.000 2.821 260 T HA -0.098 4.253 4.350 0.002 0.000 0.267 260 T C 1.686 176.374 174.700 -0.021 0.000 1.046 260 T CA 0.953 63.051 62.100 -0.004 0.000 1.139 260 T CB -0.642 68.225 68.868 -0.001 0.000 0.871 260 T HN -0.031 nan 8.240 nan 0.000 0.454 261 I N 1.739 122.285 120.570 -0.039 0.000 2.202 261 I HA -0.057 4.114 4.170 0.002 0.000 0.242 261 I C 2.959 179.006 176.117 -0.116 0.000 1.091 261 I CA 1.030 62.283 61.300 -0.078 0.000 1.368 261 I CB -1.665 36.280 38.000 -0.091 0.000 1.058 261 I HN 0.180 nan 8.210 nan 0.000 0.410 262 A N -0.055 122.720 122.820 -0.075 0.000 1.940 262 A HA -0.250 4.071 4.320 0.002 0.000 0.219 262 A C 2.600 180.217 177.584 0.056 0.000 1.176 262 A CA 1.931 53.956 52.037 -0.021 0.000 0.631 262 A CB -1.224 17.843 19.000 0.112 0.000 0.814 262 A HN 0.504 nan 8.150 nan 0.000 0.446 263 c N -1.100 117.518 118.600 0.030 0.000 2.440 263 c HA -0.080 4.491 4.570 0.002 0.000 0.278 263 c C 2.942 177.043 174.090 0.018 0.000 1.295 263 c CA 1.245 57.593 56.329 0.031 0.000 1.738 263 c CB -1.221 41.291 42.510 0.004 0.000 1.987 263 c HN 0.682 nan 8.230 nan 0.000 0.492 264 Q N 0.123 119.916 119.800 -0.012 0.000 2.123 264 Q HA -0.134 4.207 4.340 0.002 0.000 0.199 264 Q C 2.238 178.231 176.000 -0.012 0.000 0.966 264 Q CA 1.120 56.915 55.803 -0.014 0.000 0.845 264 Q CB -0.114 28.606 28.738 -0.030 0.000 0.907 264 Q HN 0.630 nan 8.270 nan 0.000 0.439 265 K N 0.132 120.493 120.400 -0.065 0.000 2.097 265 K HA -0.123 4.198 4.320 0.002 0.000 0.206 265 K C 2.055 178.710 176.600 0.093 0.000 1.049 265 K CA 1.122 57.360 56.287 -0.082 0.000 0.933 265 K CB -0.033 32.204 32.500 -0.437 0.000 0.717 265 K HN 0.035 nan 8.250 nan 0.000 0.442 266 V N 1.836 121.846 119.914 0.159 0.000 2.358 266 V HA -0.245 3.876 4.120 0.002 0.000 0.246 266 V C 2.209 178.359 176.094 0.093 0.000 1.047 266 V CA 1.351 63.753 62.300 0.170 0.000 1.035 266 V CB -0.324 31.589 31.823 0.150 0.000 0.658 266 V HN 0.278 nan 8.190 nan 0.000 0.452 267 I N 0.212 120.843 120.570 0.102 0.000 2.226 267 I HA -0.171 4.000 4.170 0.002 0.000 0.245 267 I C 2.560 178.770 176.117 0.155 0.000 1.100 267 I CA 1.586 62.990 61.300 0.173 0.000 1.374 267 I CB -1.305 36.768 38.000 0.121 0.000 1.057 267 I HN 0.311 nan 8.210 nan 0.000 0.413 268 S N 0.733 116.485 115.700 0.086 0.000 2.368 268 S HA -0.160 4.311 4.470 0.002 0.000 0.225 268 S C 2.049 176.681 174.600 0.053 0.000 1.030 268 S CA 1.160 59.401 58.200 0.068 0.000 0.999 268 S CB -0.234 62.988 63.200 0.037 0.000 0.844 268 S HN 0.441 nan 8.310 nan 0.000 0.459 269 R N 0.680 121.202 120.500 0.038 0.000 2.075 269 R HA 0.075 4.416 4.340 0.002 0.000 0.232 269 R C 2.185 178.416 176.300 -0.115 0.000 1.126 269 R CA 1.268 57.384 56.100 0.026 0.000 0.963 269 R CB -0.462 29.879 30.300 0.069 0.000 0.858 269 R HN 0.411 nan 8.270 nan 0.000 0.435 270 I N 0.560 120.919 120.570 -0.352 0.000 2.286 270 I HA -0.252 3.920 4.170 0.002 0.000 0.245 270 I C 2.706 178.596 176.117 -0.377 0.000 1.104 270 I CA 1.105 61.875 61.300 -0.883 0.000 1.397 270 I CB -0.422 36.745 38.000 -1.388 0.000 1.072 270 I HN 0.243 nan 8.210 nan 0.000 0.417 271 Q N 1.401 121.217 119.800 0.027 0.000 2.152 271 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 271 Q C 2.035 178.102 176.000 0.113 0.000 0.985 271 Q CA 1.517 57.474 55.803 0.257 0.000 0.863 271 Q CB 0.154 29.034 28.738 0.237 0.000 0.904 271 Q HN 0.311 nan 8.270 nan 0.000 0.422 272 K N -0.481 119.948 120.400 0.047 0.000 2.211 272 K HA -0.119 4.202 4.320 0.002 0.000 0.203 272 K C 1.779 178.311 176.600 -0.113 0.000 1.050 272 K CA 1.202 57.482 56.287 -0.010 0.000 0.945 272 K CB -0.190 32.312 32.500 0.003 0.000 0.732 272 K HN 0.515 nan 8.250 nan 0.000 0.451 273 H N -1.507 117.492 119.070 -0.118 0.000 2.361 273 H HA 0.118 4.675 4.556 0.002 0.000 0.308 273 H C -0.030 175.018 175.328 -0.467 0.000 1.053 273 H CA 0.557 56.453 56.048 -0.253 0.000 1.377 273 H CB 0.368 30.076 29.762 -0.089 0.000 1.434 273 H HN -0.015 nan 8.280 nan 0.000 0.548 274 F N 0.851 120.851 119.950 0.084 0.000 2.451 274 F HA 0.299 4.828 4.527 0.002 0.000 0.367 274 F C -1.909 174.034 175.800 0.239 0.000 1.100 274 F CA -2.354 55.727 58.000 0.134 0.000 1.171 274 F CB 1.491 40.563 39.000 0.119 0.000 1.405 274 F HN -0.068 nan 8.300 nan 0.000 0.482 275 P HA -0.143 nan 4.420 nan 0.000 0.221 275 P C 0.720 178.156 177.300 0.227 0.000 1.145 275 P CA 1.321 64.554 63.100 0.222 0.000 0.795 275 P CB 0.325 32.092 31.700 0.112 0.000 0.775 276 E N -0.658 119.699 120.200 0.262 0.000 2.496 276 E HA 0.107 4.458 4.350 0.002 0.000 0.202 276 E C 0.104 176.854 176.600 0.248 0.000 1.021 276 E CA -0.493 56.027 56.400 0.200 0.000 1.015 276 E CB -0.521 29.279 29.700 0.166 0.000 1.102 276 E HN 0.344 nan 8.360 nan 0.000 0.452 277 F N 0.301 120.355 119.950 0.173 0.000 2.412 277 F HA 0.419 4.947 4.527 0.002 0.000 0.348 277 F C -0.210 175.713 175.800 0.206 0.000 1.102 277 F CA -1.502 56.589 58.000 0.152 0.000 1.196 277 F CB 0.423 39.472 39.000 0.082 0.000 1.144 277 F HN -0.195 nan 8.300 nan 0.000 0.541 278 F N 4.706 124.621 119.950 -0.059 0.000 2.413 278 F HA 0.722 5.250 4.527 0.001 0.000 0.359 278 F C -0.071 175.661 175.800 -0.115 0.000 1.122 278 F CA -1.113 56.791 58.000 -0.160 0.000 1.160 278 F CB 0.431 39.353 39.000 -0.130 0.000 1.146 278 F HN 0.841 nan 8.300 nan 0.000 0.514 279 G N 3.660 112.172 108.800 -0.481 0.000 2.702 279 G HA2 0.709 4.670 3.960 0.002 0.000 0.296 279 G HA3 0.709 4.670 3.960 0.002 0.000 0.296 279 G C -2.418 172.313 174.900 -0.281 0.000 1.463 279 G CA -0.325 44.543 45.100 -0.386 0.000 0.890 279 G HN 1.038 nan 8.290 nan 0.000 0.534 280 A N 0.180 122.762 122.820 -0.397 0.000 2.520 280 A HA 0.892 5.213 4.320 0.002 0.000 0.298 280 A C -1.171 176.160 177.584 -0.422 0.000 1.051 280 A CA -0.633 51.055 52.037 -0.581 0.000 0.690 280 A CB 2.050 20.197 19.000 -1.422 0.000 1.281 280 A HN 1.607 nan 8.150 nan 0.000 0.402 281 V N 2.475 122.213 119.914 -0.294 0.000 2.789 281 V HA 0.640 4.761 4.120 0.002 0.000 0.311 281 V C -0.485 175.547 176.094 -0.102 0.000 1.073 281 V CA -0.418 61.803 62.300 -0.131 0.000 0.921 281 V CB 1.860 33.655 31.823 -0.046 0.000 1.009 281 V HN 0.969 nan 8.190 nan 0.000 0.426 282 I N 0.392 120.932 120.570 -0.050 0.000 2.433 282 I HA 0.843 5.014 4.170 0.002 0.000 0.292 282 I C -0.701 175.411 176.117 -0.008 0.000 1.001 282 I CA -0.181 61.069 61.300 -0.084 0.000 1.119 282 I CB 1.696 39.649 38.000 -0.079 0.000 1.289 282 I HN 0.506 nan 8.210 nan 0.000 0.438 283 c N 4.854 123.459 118.600 0.008 0.000 2.561 283 c HA 0.981 5.552 4.570 0.002 0.000 0.319 283 c C 0.213 174.369 174.090 0.110 0.000 1.198 283 c CA -0.296 56.069 56.329 0.060 0.000 1.665 283 c CB 1.257 43.799 42.510 0.053 0.000 2.258 283 c HN 1.001 nan 8.230 nan 0.000 0.493 284 A N 2.846 125.734 122.820 0.113 0.000 2.465 284 A HA 0.714 5.035 4.320 0.002 0.000 0.292 284 A C -0.684 176.960 177.584 0.101 0.000 1.041 284 A CA -0.497 51.624 52.037 0.140 0.000 0.718 284 A CB 0.818 19.915 19.000 0.161 0.000 1.266 284 A HN 0.972 nan 8.150 nan 0.000 0.403 285 N N 0.813 119.566 118.700 0.088 0.000 2.447 285 N HA 0.328 5.069 4.740 0.002 0.000 0.271 285 N C 1.184 176.734 175.510 0.068 0.000 1.226 285 N CA -0.046 53.045 53.050 0.067 0.000 0.980 285 N CB 0.167 38.684 38.487 0.050 0.000 1.206 285 N HN 0.934 nan 8.380 nan 0.000 0.558 286 V N -3.389 116.559 119.914 0.056 0.000 2.688 286 V HA -0.202 3.920 4.120 0.002 0.000 0.256 286 V C 1.615 177.740 176.094 0.051 0.000 1.084 286 V CA 2.233 64.566 62.300 0.055 0.000 1.103 286 V CB -1.983 29.869 31.823 0.047 0.000 0.688 286 V HN 0.888 nan 8.190 nan 0.000 0.480 287 T N -3.368 111.214 114.554 0.047 0.000 3.081 287 T HA 0.495 4.846 4.350 0.002 0.000 0.250 287 T C 1.586 176.319 174.700 0.055 0.000 1.100 287 T CA 0.855 62.980 62.100 0.042 0.000 1.038 287 T CB 0.510 69.395 68.868 0.030 0.000 0.962 287 T HN 1.513 nan 8.240 nan 0.000 0.516 288 G N 0.541 109.388 108.800 0.078 0.000 2.192 288 G HA2 -0.166 3.795 3.960 0.002 0.000 0.193 288 G HA3 -0.166 3.795 3.960 0.002 0.000 0.193 288 G C 0.115 175.108 174.900 0.154 0.000 0.999 288 G CA -0.142 45.028 45.100 0.117 0.000 0.659 288 G HN 0.594 nan 8.290 nan 0.000 0.503 289 S N 0.605 116.356 115.700 0.086 0.000 2.548 289 S HA 0.660 5.132 4.470 0.002 0.000 0.277 289 S C -0.170 174.476 174.600 0.077 0.000 1.315 289 S CA 0.047 58.252 58.200 0.008 0.000 1.050 289 S CB 0.451 63.630 63.200 -0.035 0.000 0.918 289 S HN 0.867 nan 8.310 nan 0.000 0.497 290 Y N -0.190 120.163 120.300 0.088 0.000 2.602 290 Y HA 0.955 5.507 4.550 0.002 0.000 0.342 290 Y C 0.110 176.074 175.900 0.107 0.000 1.029 290 Y CA -1.126 57.036 58.100 0.103 0.000 1.080 290 Y CB 1.040 39.597 38.460 0.161 0.000 1.284 290 Y HN 0.741 nan 8.280 nan 0.000 0.485 291 G N -0.267 108.675 108.800 0.236 0.000 2.600 291 G HA2 0.800 4.762 3.960 0.002 0.000 0.293 291 G HA3 0.800 4.762 3.960 0.002 0.000 0.293 291 G C -2.082 172.784 174.900 -0.056 0.000 1.408 291 G CA -0.490 44.683 45.100 0.121 0.000 0.782 291 G HN 1.439 nan 8.290 nan 0.000 0.482 292 A N -1.642 121.129 122.820 -0.081 0.000 2.601 292 A HA 1.088 5.409 4.320 0.002 0.000 0.291 292 A C -0.739 176.829 177.584 -0.027 0.000 1.075 292 A CA 0.248 52.187 52.037 -0.162 0.000 0.671 292 A CB 1.190 19.897 19.000 -0.489 0.000 1.277 292 A HN 2.602 nan 8.150 nan 0.000 0.417 293 A N -0.799 121.995 122.820 -0.043 0.000 2.604 293 A HA 0.830 5.151 4.320 0.002 0.000 0.295 293 A C -0.579 176.937 177.584 -0.113 0.000 1.067 293 A CA 0.001 52.015 52.037 -0.038 0.000 0.683 293 A CB 0.685 19.670 19.000 -0.025 0.000 1.281 293 A HN 2.624 nan 8.150 nan 0.000 0.407 294 c N 0.067 118.591 118.600 -0.128 0.000 3.086 294 c HA 0.819 5.390 4.570 0.002 0.000 0.311 294 c C -0.457 173.508 174.090 -0.209 0.000 1.260 294 c CA -1.053 55.153 56.329 -0.204 0.000 1.426 294 c CB 0.848 43.160 42.510 -0.330 0.000 1.826 294 c HN 1.011 nan 8.230 nan 0.000 0.474 295 N N 1.429 119.980 118.700 -0.248 0.000 2.458 295 N HA 0.239 4.980 4.740 0.002 0.000 0.270 295 N C -0.426 174.959 175.510 -0.208 0.000 1.102 295 N CA 0.174 53.057 53.050 -0.280 0.000 0.967 295 N CB 0.760 38.820 38.487 -0.712 0.000 1.078 295 N HN 0.818 nan 8.380 nan 0.000 0.471 296 K N 4.142 124.451 120.400 -0.152 0.000 2.349 296 K HA 0.241 4.562 4.320 0.002 0.000 0.288 296 K C -0.870 175.711 176.600 -0.032 0.000 1.058 296 K CA -0.138 56.077 56.287 -0.120 0.000 0.953 296 K CB 0.263 32.708 32.500 -0.092 0.000 0.997 296 K HN 0.529 nan 8.250 nan 0.000 0.477 297 L N 2.597 123.836 121.223 0.028 0.000 2.301 297 L HA 0.247 4.589 4.340 0.002 0.000 0.264 297 L C 1.538 178.444 176.870 0.060 0.000 1.016 297 L CA -0.703 54.180 54.840 0.071 0.000 0.821 297 L CB 1.974 44.116 42.059 0.139 0.000 1.346 297 L HN 0.798 nan 8.230 nan 0.000 0.429 298 S N -1.697 114.031 115.700 0.046 0.000 2.419 298 S HA -0.165 4.306 4.470 0.002 0.000 0.235 298 S C 1.317 175.946 174.600 0.047 0.000 1.019 298 S CA 1.539 59.761 58.200 0.036 0.000 0.982 298 S CB -0.632 62.584 63.200 0.027 0.000 0.789 298 S HN 0.878 nan 8.310 nan 0.000 0.490 299 T N -2.945 111.646 114.554 0.062 0.000 3.069 299 T HA 0.369 4.720 4.350 0.002 0.000 0.252 299 T C -0.228 174.569 174.700 0.162 0.000 1.053 299 T CA -0.458 61.680 62.100 0.064 0.000 0.964 299 T CB -0.282 68.586 68.868 0.000 0.000 1.005 299 T HN 0.298 nan 8.240 nan 0.000 0.532 300 F N 2.917 122.859 119.950 -0.014 0.000 2.902 300 F HA 0.492 5.020 4.527 0.001 0.000 0.368 300 F C 0.650 176.476 175.800 0.044 0.000 1.202 300 F CA -1.442 56.576 58.000 0.030 0.000 1.109 300 F CB 1.548 40.583 39.000 0.058 0.000 1.418 300 F HN 0.088 nan 8.300 nan 0.000 0.527 301 T N 0.450 114.962 114.554 -0.070 0.000 2.971 301 T HA 0.250 4.601 4.350 0.002 0.000 0.252 301 T C 0.068 174.645 174.700 -0.206 0.000 1.022 301 T CA 0.175 62.181 62.100 -0.155 0.000 0.980 301 T CB 0.123 68.967 68.868 -0.040 0.000 1.044 301 T HN 0.560 nan 8.240 nan 0.000 0.501 302 Q N -0.116 119.580 119.800 -0.172 0.000 2.377 302 Q HA 0.663 5.004 4.340 0.002 0.000 0.279 302 Q C -2.008 174.062 176.000 0.116 0.000 1.049 302 Q CA -1.203 54.569 55.803 -0.052 0.000 0.825 302 Q CB 1.798 30.552 28.738 0.027 0.000 1.401 302 Q HN 0.161 nan 8.270 nan 0.000 0.404 303 F N 1.226 121.187 119.950 0.017 0.000 2.493 303 F HA 0.600 5.128 4.527 0.003 0.000 0.329 303 F C -1.198 174.762 175.800 0.267 0.000 1.126 303 F CA -0.444 57.680 58.000 0.207 0.000 0.937 303 F CB 2.247 41.365 39.000 0.196 0.000 1.146 303 F HN 0.647 nan 8.300 nan 0.000 0.442 304 S N 6.143 121.643 115.700 -0.333 0.000 2.565 304 S HA 0.791 5.262 4.470 0.002 0.000 0.290 304 S C -1.191 173.094 174.600 -0.525 0.000 1.150 304 S CA -0.378 57.632 58.200 -0.317 0.000 1.058 304 S CB 1.044 64.134 63.200 -0.182 0.000 1.032 304 S HN 0.526 nan 8.310 nan 0.000 0.510 305 F N -0.361 119.319 119.950 -0.451 0.000 2.641 305 F HA 0.680 5.208 4.527 0.002 0.000 0.308 305 F C -1.128 174.561 175.800 -0.185 0.000 1.105 305 F CA -1.446 56.351 58.000 -0.338 0.000 0.964 305 F CB 0.807 39.659 39.000 -0.246 0.000 1.294 305 F HN 0.197 nan 8.300 nan 0.000 0.442 306 M N 3.168 122.730 119.600 -0.063 0.000 2.277 306 M HA 0.673 5.154 4.480 0.002 0.000 0.350 306 M C -0.659 175.572 176.300 -0.116 0.000 1.180 306 M CA -0.799 54.417 55.300 -0.139 0.000 1.103 306 M CB 1.482 34.045 32.600 -0.062 0.000 1.577 306 M HN 0.579 nan 8.290 nan 0.000 0.459 307 V N 2.927 122.712 119.914 -0.214 0.000 2.962 307 V HA 0.584 4.705 4.120 0.002 0.000 0.313 307 V C -1.616 174.419 176.094 -0.099 0.000 1.099 307 V CA -0.707 61.458 62.300 -0.226 0.000 0.971 307 V CB 2.721 34.250 31.823 -0.490 0.000 1.028 307 V HN 0.733 nan 8.190 nan 0.000 0.430 308 Y N 4.490 124.712 120.300 -0.130 0.000 2.348 308 Y HA 0.559 5.109 4.550 -0.001 0.000 0.321 308 Y C -0.557 175.318 175.900 -0.041 0.000 1.163 308 Y CA -1.408 56.650 58.100 -0.069 0.000 1.070 308 Y CB 1.787 40.218 38.460 -0.048 0.000 1.250 308 Y HN 0.971 nan 8.280 nan 0.000 0.425 309 N N 0.228 119.144 118.700 0.361 0.000 3.506 309 N HA 0.376 5.117 4.740 0.002 0.000 0.331 309 N C -0.004 175.607 175.510 0.169 0.000 1.631 309 N CA -0.228 52.933 53.050 0.184 0.000 0.786 309 N CB 0.395 38.966 38.487 0.140 0.000 2.023 309 N HN 0.162 nan 8.380 nan 0.000 0.621 310 S N -0.217 115.540 115.700 0.094 0.000 2.345 310 S HA -0.160 4.311 4.470 0.002 0.000 0.220 310 S C 1.425 176.071 174.600 0.076 0.000 1.031 310 S CA 1.618 59.860 58.200 0.069 0.000 0.996 310 S CB -0.634 62.587 63.200 0.035 0.000 0.882 310 S HN 0.759 nan 8.310 nan 0.000 0.445 311 E N 1.949 122.192 120.200 0.072 0.000 2.038 311 E HA -0.155 4.196 4.350 0.002 0.000 0.195 311 E C 0.146 176.778 176.600 0.052 0.000 1.000 311 E CA 0.916 57.349 56.400 0.056 0.000 0.803 311 E CB -0.335 29.399 29.700 0.056 0.000 0.750 311 E HN 0.327 nan 8.360 nan 0.000 0.448 312 K N 1.541 121.978 120.400 0.061 0.000 2.310 312 K HA 0.147 4.468 4.320 0.002 0.000 0.290 312 K C -0.581 176.047 176.600 0.047 0.000 1.077 312 K CA -0.141 56.152 56.287 0.010 0.000 0.922 312 K CB 0.650 33.126 32.500 -0.041 0.000 1.057 312 K HN 0.025 nan 8.250 nan 0.000 0.479 313 N N 3.697 122.412 118.700 0.026 0.000 2.714 313 N HA -0.024 4.717 4.740 0.002 0.000 0.298 313 N C -1.264 174.226 175.510 -0.033 0.000 1.298 313 N CA -0.055 53.061 53.050 0.109 0.000 1.007 313 N CB 0.288 38.826 38.487 0.085 0.000 1.318 313 N HN 0.572 nan 8.380 nan 0.000 0.516 314 Q N 0.122 119.696 119.800 -0.377 0.000 2.574 314 Q HA 0.264 4.605 4.340 0.002 0.000 0.265 314 Q C -3.050 172.395 176.000 -0.926 0.000 0.975 314 Q CA -1.595 53.894 55.803 -0.524 0.000 0.923 314 Q CB 1.609 30.201 28.738 -0.245 0.000 1.518 314 Q HN 0.071 nan 8.270 nan 0.000 0.401 315 P HA 0.082 nan 4.420 nan 0.000 0.264 315 P C -1.124 175.953 177.300 -0.370 0.000 1.236 315 P CA 0.425 63.143 63.100 -0.636 0.000 0.811 315 P CB 0.403 31.938 31.700 -0.274 0.000 0.840 316 T N 3.325 117.675 114.554 -0.341 0.000 2.743 316 T HA 0.126 4.477 4.350 0.002 0.000 0.293 316 T C 0.176 174.715 174.700 -0.268 0.000 0.945 316 T CA -0.436 61.511 62.100 -0.255 0.000 1.030 316 T CB 0.375 69.116 68.868 -0.211 0.000 0.912 316 T HN 0.344 nan 8.240 nan 0.000 0.483 317 E N 4.225 124.281 120.200 -0.240 0.000 2.003 317 E HA 0.051 4.402 4.350 0.002 0.000 0.279 317 E C 0.071 176.461 176.600 -0.349 0.000 1.132 317 E CA -0.413 55.819 56.400 -0.278 0.000 0.888 317 E CB 0.411 29.995 29.700 -0.193 0.000 1.056 317 E HN 0.486 nan 8.360 nan 0.000 0.399 318 E N 3.378 123.212 120.200 -0.610 0.000 2.351 318 E HA 0.310 4.661 4.350 0.002 0.000 0.255 318 E C -0.338 175.945 176.600 -0.529 0.000 1.188 318 E CA -0.298 55.694 56.400 -0.679 0.000 0.940 318 E CB 1.248 30.195 29.700 -1.255 0.000 1.094 318 E HN 0.399 nan 8.360 nan 0.000 0.474 319 K N -0.018 120.242 120.400 -0.233 0.000 2.557 319 K HA 0.348 4.669 4.320 0.002 0.000 0.261 319 K C -1.605 175.085 176.600 0.149 0.000 0.932 319 K CA -0.537 55.744 56.287 -0.010 0.000 0.829 319 K CB 1.632 34.109 32.500 -0.037 0.000 1.358 319 K HN 0.330 nan 8.250 nan 0.000 0.430 320 V N -0.614 119.438 119.914 0.229 0.000 2.925 320 V HA 0.585 4.706 4.120 0.002 0.000 0.311 320 V C -1.031 175.126 176.094 0.105 0.000 1.104 320 V CA -0.931 61.487 62.300 0.197 0.000 0.954 320 V CB 1.913 33.898 31.823 0.271 0.000 1.022 320 V HN 0.707 nan 8.190 nan 0.000 0.427 321 D N 1.944 122.372 120.400 0.046 0.000 2.256 321 D HA 0.408 5.049 4.640 0.002 0.000 0.250 321 D C -0.025 176.244 176.300 -0.051 0.000 1.093 321 D CA 0.028 54.020 54.000 -0.013 0.000 0.882 321 D CB 1.665 42.458 40.800 -0.011 0.000 1.185 321 D HN 0.852 nan 8.370 nan 0.000 0.437 322 c N 2.459 120.977 118.600 -0.137 0.000 2.652 322 c HA 0.387 4.958 4.570 0.002 0.000 0.412 322 c C 1.190 175.215 174.090 -0.109 0.000 1.294 322 c CA -0.731 55.489 56.329 -0.183 0.000 2.127 322 c CB -0.779 41.510 42.510 -0.367 0.000 2.691 322 c HN 0.489 nan 8.230 nan 0.000 0.615 323 I N 0.000 120.518 120.570 -0.087 0.000 2.984 323 I HA 0.000 4.171 4.170 0.002 0.000 0.288 323 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 323 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494