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 3b7y_1_A DATA FIRST_RESID 102 DATA SEQUENCE ATCAVEVFGL LEDEENSRIV RVRVIAGIGL AXXXXXXXSD PYVRVTLYDP DATA SEQUENCE MNGVLTSVQT KTIKKSLNPK WNEEILFRVH PQQHRLLFEV FDENRLTRDD DATA SEQUENCE FLGQVDVPLY PLPTENPRLE RPYTFKDFVL HPRSHKSRVK GYLRLKMTYL DATA SEQUENCE P 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 102 A HA 0.000 nan 4.320 nan 0.000 0.244 102 A C 0.000 177.579 177.584 -0.008 0.000 1.274 102 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 102 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 103 T N -0.500 114.046 114.554 -0.012 0.000 3.081 103 T HA 0.170 4.518 4.350 -0.003 0.000 0.255 103 T C 0.489 175.177 174.700 -0.020 0.000 1.113 103 T CA 1.029 63.121 62.100 -0.014 0.000 1.082 103 T CB -0.439 68.421 68.868 -0.015 0.000 0.939 103 T HN 0.648 nan 8.240 nan 0.000 0.506 104 C N 2.556 121.841 119.300 -0.025 0.000 2.251 104 C HA 0.784 5.242 4.460 -0.003 0.000 0.323 104 C C 1.798 176.773 174.990 -0.026 0.000 1.241 104 C CA -0.857 58.139 59.018 -0.035 0.000 1.601 104 C CB -0.786 26.920 27.740 -0.057 0.000 2.251 104 C HN 0.522 nan 8.230 nan 0.000 0.488 105 A N 4.577 127.385 122.820 -0.020 0.000 1.930 105 A HA 0.258 4.577 4.320 -0.003 0.000 0.215 105 A C 0.604 178.182 177.584 -0.009 0.000 1.176 105 A CA 1.087 53.119 52.037 -0.008 0.000 0.632 105 A CB 0.034 19.032 19.000 -0.002 0.000 0.819 105 A HN 0.804 nan 8.150 nan 0.000 0.445 106 V N 1.206 121.104 119.914 -0.027 0.000 2.532 106 V HA 0.238 4.357 4.120 -0.003 0.000 0.294 106 V C -1.002 175.034 176.094 -0.096 0.000 1.036 106 V CA -0.805 61.475 62.300 -0.034 0.000 0.876 106 V CB 1.474 33.286 31.823 -0.018 0.000 1.012 106 V HN 0.478 nan 8.190 nan 0.000 0.432 107 E N 2.698 122.802 120.200 -0.160 0.000 2.313 107 E HA 0.589 4.938 4.350 -0.003 0.000 0.272 107 E C -0.975 175.335 176.600 -0.483 0.000 1.038 107 E CA -0.623 55.541 56.400 -0.393 0.000 0.863 107 E CB 2.371 31.648 29.700 -0.705 0.000 1.060 107 E HN 0.443 nan 8.360 nan 0.000 0.402 108 V N 3.603 123.220 119.914 -0.494 0.000 2.398 108 V HA 0.323 4.442 4.120 -0.003 0.000 0.286 108 V C -0.604 175.185 176.094 -0.507 0.000 1.026 108 V CA -0.550 61.537 62.300 -0.356 0.000 0.868 108 V CB 0.227 31.956 31.823 -0.157 0.000 0.982 108 V HN 0.489 nan 8.190 nan 0.000 0.443 109 F N 2.189 122.032 119.950 -0.178 0.000 2.457 109 F HA 0.903 5.428 4.527 -0.004 0.000 0.330 109 F C 1.159 176.980 175.800 0.036 0.000 1.069 109 F CA 0.785 58.719 58.000 -0.110 0.000 1.009 109 F CB 1.549 40.402 39.000 -0.244 0.000 1.276 109 F HN 0.826 nan 8.300 nan 0.000 0.492 110 G N 0.122 109.086 108.800 0.273 0.000 2.662 110 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.236 110 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.236 110 G C -0.863 174.069 174.900 0.053 0.000 1.212 110 G CA -0.741 44.459 45.100 0.165 0.000 0.968 110 G HN 0.640 nan 8.290 nan 0.000 0.576 111 L N 1.590 122.815 121.223 0.002 0.000 2.490 111 L HA 0.424 4.762 4.340 -0.003 0.000 0.274 111 L C 2.319 179.188 176.870 -0.002 0.000 1.201 111 L CA 0.596 55.428 54.840 -0.014 0.000 0.869 111 L CB 0.517 42.535 42.059 -0.068 0.000 1.123 111 L HN 1.139 nan 8.230 nan 0.000 0.484 112 L N 1.164 122.388 121.223 0.001 0.000 2.607 112 L HA 0.546 4.884 4.340 -0.003 0.000 0.228 112 L C 0.721 177.586 176.870 -0.009 0.000 1.123 112 L CA 1.130 55.965 54.840 -0.008 0.000 0.890 112 L CB -1.270 40.788 42.059 -0.002 0.000 1.103 112 L HN 0.865 nan 8.230 nan 0.000 0.468 113 E N -1.627 118.572 120.200 -0.002 0.000 2.380 113 E HA 0.511 4.859 4.350 -0.003 0.000 0.281 113 E C -0.578 176.028 176.600 0.009 0.000 0.999 113 E CA -0.036 56.365 56.400 0.003 0.000 0.800 113 E CB -0.087 29.618 29.700 0.008 0.000 1.228 113 E HN 1.270 nan 8.360 nan 0.000 0.436 114 D N 1.194 121.601 120.400 0.011 0.000 2.351 114 D HA 0.516 5.154 4.640 -0.003 0.000 0.251 114 D C 0.170 176.487 176.300 0.029 0.000 1.137 114 D CA 0.613 54.624 54.000 0.019 0.000 0.879 114 D CB 0.500 41.310 40.800 0.016 0.000 1.181 114 D HN 0.556 nan 8.370 nan 0.000 0.448 115 E N -0.040 120.187 120.200 0.045 0.000 2.355 115 E HA 0.540 4.888 4.350 -0.003 0.000 0.261 115 E C 1.859 178.487 176.600 0.047 0.000 0.943 115 E CA -0.068 56.366 56.400 0.057 0.000 0.806 115 E CB 1.179 30.941 29.700 0.103 0.000 1.286 115 E HN 0.441 nan 8.360 nan 0.000 0.424 116 E N 0.073 120.293 120.200 0.033 0.000 2.070 116 E HA -0.275 4.073 4.350 -0.003 0.000 0.197 116 E C 1.472 178.081 176.600 0.015 0.000 1.004 116 E CA 2.212 58.620 56.400 0.014 0.000 0.805 116 E CB -1.550 28.149 29.700 -0.002 0.000 0.744 116 E HN 0.579 nan 8.360 nan 0.000 0.451 117 N N 0.310 119.035 118.700 0.041 0.000 2.322 117 N HA 0.339 5.077 4.740 -0.003 0.000 0.216 117 N C 0.717 176.331 175.510 0.174 0.000 1.144 117 N CA 0.700 53.779 53.050 0.050 0.000 0.830 117 N CB 0.018 38.486 38.487 -0.033 0.000 1.034 117 N HN 0.665 nan 8.380 nan 0.000 0.484 118 S N -0.618 115.150 115.700 0.114 0.000 2.503 118 S HA 0.834 5.302 4.470 -0.003 0.000 0.301 118 S C -0.881 173.730 174.600 0.017 0.000 1.087 118 S CA -0.735 57.509 58.200 0.072 0.000 1.042 118 S CB 2.013 65.222 63.200 0.016 0.000 1.043 118 S HN 0.305 nan 8.310 nan 0.000 0.489 119 R N 1.346 121.859 120.500 0.022 0.000 2.837 119 R HA 0.551 4.889 4.340 -0.003 0.000 0.271 119 R C -1.028 175.397 176.300 0.208 0.000 0.993 119 R CA -0.766 55.348 56.100 0.023 0.000 0.931 119 R CB 1.433 31.536 30.300 -0.329 0.000 1.206 119 R HN 0.786 nan 8.270 nan 0.000 0.474 120 I N 1.278 122.006 120.570 0.263 0.000 2.321 120 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 120 I C 0.221 176.559 176.117 0.369 0.000 0.998 120 I CA -0.880 60.580 61.300 0.267 0.000 1.227 120 I CB 1.845 39.936 38.000 0.151 0.000 1.368 120 I HN 0.049 nan 8.210 nan 0.000 0.466 121 V N 7.806 127.877 119.914 0.262 0.000 2.427 121 V HA 0.421 4.539 4.120 -0.003 0.000 0.286 121 V C -0.014 176.120 176.094 0.067 0.000 1.034 121 V CA -0.573 61.720 62.300 -0.012 0.000 0.893 121 V CB 1.652 33.370 31.823 -0.175 0.000 0.982 121 V HN 0.815 nan 8.190 nan 0.000 0.452 122 R N 5.528 126.036 120.500 0.012 0.000 2.202 122 R HA 0.564 4.902 4.340 -0.003 0.000 0.334 122 R C -1.579 174.762 176.300 0.069 0.000 1.036 122 R CA -0.431 55.702 56.100 0.054 0.000 0.878 122 R CB 1.252 31.580 30.300 0.047 0.000 1.067 122 R HN 0.612 nan 8.270 nan 0.000 0.457 123 V N 6.453 126.447 119.914 0.133 0.000 2.333 123 V HA 0.354 4.472 4.120 -0.003 0.000 0.274 123 V C 0.219 176.408 176.094 0.157 0.000 1.028 123 V CA -0.639 61.770 62.300 0.181 0.000 0.851 123 V CB 1.190 33.207 31.823 0.323 0.000 1.000 123 V HN 0.741 nan 8.190 nan 0.000 0.456 124 R N 3.626 124.206 120.500 0.135 0.000 2.207 124 R HA 0.498 4.837 4.340 -0.003 0.000 0.334 124 R C -0.920 175.466 176.300 0.144 0.000 1.013 124 R CA -0.533 55.650 56.100 0.137 0.000 0.858 124 R CB 1.692 32.073 30.300 0.136 0.000 1.094 124 R HN 0.515 nan 8.270 nan 0.000 0.457 125 V N 6.274 126.282 119.914 0.156 0.000 2.304 125 V HA 0.117 4.235 4.120 -0.003 0.000 0.262 125 V C 1.227 177.471 176.094 0.250 0.000 1.061 125 V CA 0.037 62.429 62.300 0.153 0.000 0.872 125 V CB 0.489 32.359 31.823 0.078 0.000 1.077 125 V HN 0.783 nan 8.190 nan 0.000 0.480 126 I N 3.028 123.739 120.570 0.235 0.000 2.364 126 I HA 0.363 4.532 4.170 -0.003 0.000 0.241 126 I C 1.117 177.386 176.117 0.253 0.000 1.082 126 I CA 1.097 62.532 61.300 0.226 0.000 1.401 126 I CB 0.172 38.272 38.000 0.167 0.000 1.126 126 I HN 0.664 nan 8.210 nan 0.000 0.429 127 A N -0.252 122.723 122.820 0.259 0.000 2.608 127 A HA 0.680 4.998 4.320 -0.003 0.000 0.292 127 A C -0.683 177.025 177.584 0.206 0.000 1.066 127 A CA -0.160 51.952 52.037 0.125 0.000 0.676 127 A CB 0.567 19.537 19.000 -0.051 0.000 1.277 127 A HN 0.180 nan 8.150 nan 0.000 0.413 128 G N -0.212 108.583 108.800 -0.008 0.000 2.388 128 G HA2 0.616 4.574 3.960 -0.003 0.000 0.330 128 G HA3 0.616 4.574 3.960 -0.003 0.000 0.330 128 G C -0.933 173.948 174.900 -0.032 0.000 1.142 128 G CA -0.467 44.681 45.100 0.079 0.000 0.908 128 G HN 0.664 nan 8.290 nan 0.000 0.473 129 I N 1.343 121.936 120.570 0.038 0.000 2.439 129 I HA 0.448 4.616 4.170 -0.003 0.000 0.283 129 I C 0.808 176.959 176.117 0.056 0.000 1.023 129 I CA -0.344 60.971 61.300 0.025 0.000 1.100 129 I CB 1.958 39.979 38.000 0.036 0.000 1.238 129 I HN 0.866 nan 8.210 nan 0.000 0.445 130 G N 5.348 114.153 108.800 0.008 0.000 2.298 130 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.287 130 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.287 130 G C -0.249 174.645 174.900 -0.011 0.000 1.075 130 G CA -0.520 44.584 45.100 0.007 0.000 0.960 130 G HN 0.355 nan 8.290 nan 0.000 0.502 131 L N 0.168 121.373 121.223 -0.029 0.000 2.473 131 L HA 0.652 4.991 4.340 -0.003 0.000 0.268 131 L C 1.412 178.253 176.870 -0.049 0.000 1.215 131 L CA 0.662 55.474 54.840 -0.046 0.000 0.823 131 L CB 0.161 42.192 42.059 -0.045 0.000 1.099 131 L HN 0.642 nan 8.230 nan 0.000 0.483 141 D N 5.246 125.688 120.400 0.071 0.000 2.412 141 D HA 0.298 4.936 4.640 -0.003 0.000 0.276 141 D C -2.848 173.566 176.300 0.189 0.000 1.196 141 D CA -1.137 52.930 54.000 0.110 0.000 0.905 141 D CB 1.526 42.397 40.800 0.118 0.000 1.081 141 D HN 0.243 nan 8.370 nan 0.000 0.502 142 P HA 0.209 nan 4.420 nan 0.000 0.278 142 P C -0.855 176.806 177.300 0.600 0.000 1.238 142 P CA -0.209 63.071 63.100 0.300 0.000 0.794 142 P CB 0.413 32.296 31.700 0.304 0.000 0.955 143 Y N -0.555 119.989 120.300 0.406 0.000 2.638 143 Y HA 0.808 5.355 4.550 -0.005 0.000 0.339 143 Y C -1.452 174.406 175.900 -0.069 0.000 1.084 143 Y CA -1.612 56.610 58.100 0.203 0.000 1.068 143 Y CB 0.715 39.249 38.460 0.124 0.000 1.294 143 Y HN 0.045 nan 8.280 nan 0.000 0.480 144 V N 2.125 121.929 119.914 -0.184 0.000 2.540 144 V HA 0.536 4.654 4.120 -0.003 0.000 0.302 144 V C -0.579 175.573 176.094 0.097 0.000 1.035 144 V CA -0.939 61.246 62.300 -0.193 0.000 0.873 144 V CB 1.561 33.092 31.823 -0.486 0.000 0.992 144 V HN 0.830 nan 8.190 nan 0.000 0.428 145 R N 3.268 123.895 120.500 0.212 0.000 2.294 145 R HA 0.697 5.035 4.340 -0.003 0.000 0.319 145 R C -1.574 174.747 176.300 0.035 0.000 0.984 145 R CA -0.356 55.851 56.100 0.179 0.000 0.861 145 R CB 1.583 32.067 30.300 0.308 0.000 1.104 145 R HN 0.554 nan 8.270 nan 0.000 0.451 146 V N 4.382 124.258 119.914 -0.063 0.000 2.334 146 V HA 0.283 4.401 4.120 -0.003 0.000 0.281 146 V C -0.280 175.688 176.094 -0.211 0.000 1.016 146 V CA -0.571 61.569 62.300 -0.266 0.000 0.832 146 V CB 1.607 33.299 31.823 -0.220 0.000 0.999 146 V HN 0.807 nan 8.190 nan 0.000 0.439 147 T N 6.345 120.741 114.554 -0.264 0.000 2.771 147 T HA 0.539 4.888 4.350 -0.003 0.000 0.281 147 T C -0.514 174.040 174.700 -0.243 0.000 0.982 147 T CA -0.263 61.744 62.100 -0.155 0.000 0.978 147 T CB 1.344 70.189 68.868 -0.039 0.000 0.930 147 T HN 0.413 nan 8.240 nan 0.000 0.447 148 L N 6.157 127.199 121.223 -0.300 0.000 2.264 148 L HA 0.647 4.985 4.340 -0.003 0.000 0.289 148 L C -0.947 175.857 176.870 -0.111 0.000 1.044 148 L CA -0.467 54.131 54.840 -0.403 0.000 0.807 148 L CB -0.119 41.596 42.059 -0.574 0.000 1.192 148 L HN 0.702 nan 8.230 nan 0.000 0.425 149 Y N 1.472 121.672 120.300 -0.166 0.000 2.638 149 Y HA 0.755 5.305 4.550 -0.001 0.000 0.339 149 Y C -1.545 174.432 175.900 0.129 0.000 1.084 149 Y CA -1.508 56.572 58.100 -0.032 0.000 1.068 149 Y CB 1.248 39.687 38.460 -0.036 0.000 1.294 149 Y HN 0.629 nan 8.280 nan 0.000 0.480 150 D N 1.705 122.308 120.400 0.339 0.000 2.502 150 D HA 0.485 5.124 4.640 -0.003 0.000 0.249 150 D C -2.281 174.188 176.300 0.283 0.000 1.092 150 D CA -2.570 51.580 54.000 0.250 0.000 0.839 150 D CB 2.500 43.442 40.800 0.237 0.000 1.264 150 D HN 0.284 nan 8.370 nan 0.000 0.511 151 P HA -0.182 nan 4.420 nan 0.000 0.217 151 P C 1.331 178.704 177.300 0.121 0.000 1.151 151 P CA 1.416 64.640 63.100 0.208 0.000 0.849 151 P CB 0.107 31.885 31.700 0.129 0.000 0.787 152 M N -2.265 117.385 119.600 0.084 0.000 2.388 152 M HA 0.003 4.481 4.480 -0.003 0.000 0.265 152 M C 0.975 177.310 176.300 0.059 0.000 1.088 152 M CA 1.598 56.930 55.300 0.053 0.000 1.134 152 M CB -1.283 31.334 32.600 0.027 0.000 1.384 152 M HN 0.014 nan 8.290 nan 0.000 0.447 153 N N -0.520 118.231 118.700 0.085 0.000 2.181 153 N HA 0.312 5.050 4.740 -0.003 0.000 0.207 153 N C 0.759 176.322 175.510 0.088 0.000 1.182 153 N CA 0.335 53.433 53.050 0.080 0.000 0.893 153 N CB 1.253 39.794 38.487 0.089 0.000 1.032 153 N HN 0.377 nan 8.380 nan 0.000 0.513 154 G N 0.591 109.461 108.800 0.117 0.000 2.512 154 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.240 154 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.240 154 G C -0.479 174.502 174.900 0.135 0.000 1.246 154 G CA -0.488 44.669 45.100 0.095 0.000 0.919 154 G HN 0.028 nan 8.290 nan 0.000 0.577 155 V N 1.806 121.765 119.914 0.076 0.000 2.555 155 V HA 0.350 4.468 4.120 -0.003 0.000 0.286 155 V C 1.836 177.967 176.094 0.062 0.000 1.044 155 V CA 0.495 62.842 62.300 0.078 0.000 1.026 155 V CB 1.249 33.089 31.823 0.027 0.000 0.981 155 V HN 0.727 nan 8.190 nan 0.000 0.480 156 L N 3.081 124.327 121.223 0.039 0.000 2.130 156 L HA 0.209 4.548 4.340 -0.003 0.000 0.200 156 L C 0.999 177.884 176.870 0.026 0.000 1.075 156 L CA 1.320 56.167 54.840 0.013 0.000 0.768 156 L CB 0.906 42.914 42.059 -0.085 0.000 0.933 156 L HN 0.813 nan 8.230 nan 0.000 0.451 157 T N -1.807 112.760 114.554 0.021 0.000 2.749 157 T HA 0.398 4.746 4.350 -0.003 0.000 0.310 157 T C -1.583 173.141 174.700 0.041 0.000 1.496 157 T CA -0.123 62.012 62.100 0.057 0.000 1.006 157 T CB 1.603 70.550 68.868 0.132 0.000 1.457 157 T HN 0.303 nan 8.240 nan 0.000 0.497 158 S N 0.545 116.259 115.700 0.024 0.000 2.588 158 S HA 0.883 5.352 4.470 -0.003 0.000 0.275 158 S C -1.595 172.947 174.600 -0.095 0.000 1.130 158 S CA -0.644 57.552 58.200 -0.007 0.000 0.855 158 S CB 1.719 64.907 63.200 -0.020 0.000 1.116 158 S HN 0.671 nan 8.310 nan 0.000 0.472 159 V N 1.597 121.434 119.914 -0.129 0.000 2.841 159 V HA 0.574 4.692 4.120 -0.003 0.000 0.310 159 V C -0.753 175.242 176.094 -0.164 0.000 1.090 159 V CA -0.578 61.536 62.300 -0.309 0.000 0.930 159 V CB 1.834 33.298 31.823 -0.598 0.000 1.014 159 V HN 1.000 nan 8.190 nan 0.000 0.425 160 Q N 1.928 121.632 119.800 -0.160 0.000 2.316 160 Q HA 0.567 4.905 4.340 -0.003 0.000 0.264 160 Q C 0.128 176.064 176.000 -0.107 0.000 0.987 160 Q CA -0.516 55.231 55.803 -0.093 0.000 0.852 160 Q CB 1.978 30.627 28.738 -0.149 0.000 1.287 160 Q HN 0.982 nan 8.270 nan 0.000 0.448 161 T N 0.692 115.193 114.554 -0.088 0.000 2.701 161 T HA 0.239 4.588 4.350 -0.003 0.000 0.303 161 T C 0.214 174.911 174.700 -0.005 0.000 1.030 161 T CA -0.561 61.480 62.100 -0.098 0.000 1.010 161 T CB 0.581 69.260 68.868 -0.316 0.000 1.007 161 T HN 0.536 nan 8.240 nan 0.000 0.532 162 K N 0.565 121.017 120.400 0.086 0.000 2.286 162 K HA 0.211 4.530 4.320 -0.003 0.000 0.256 162 K C 0.152 176.924 176.600 0.287 0.000 0.999 162 K CA -0.133 56.241 56.287 0.145 0.000 0.908 162 K CB 0.143 32.744 32.500 0.168 0.000 0.981 162 K HN 0.593 nan 8.250 nan 0.000 0.500 163 T N 2.472 117.168 114.554 0.237 0.000 2.771 163 T HA 0.269 4.617 4.350 -0.003 0.000 0.291 163 T C 0.060 174.917 174.700 0.263 0.000 0.954 163 T CA -0.604 61.695 62.100 0.332 0.000 1.045 163 T CB 0.412 69.418 68.868 0.230 0.000 0.917 163 T HN 0.221 nan 8.240 nan 0.000 0.484 164 I N 3.580 124.309 120.570 0.265 0.000 2.315 164 I HA 0.195 4.363 4.170 -0.003 0.000 0.291 164 I C 0.748 176.896 176.117 0.052 0.000 1.006 164 I CA -0.697 60.642 61.300 0.065 0.000 1.265 164 I CB 0.606 38.514 38.000 -0.154 0.000 1.387 164 I HN 0.367 nan 8.210 nan 0.000 0.475 165 K N 3.658 124.080 120.400 0.035 0.000 2.368 165 K HA 0.104 4.422 4.320 -0.003 0.000 0.282 165 K C 0.391 176.993 176.600 0.002 0.000 1.035 165 K CA -0.574 55.732 56.287 0.031 0.000 0.973 165 K CB 0.511 33.027 32.500 0.027 0.000 0.957 165 K HN 0.529 nan 8.250 nan 0.000 0.474 166 K N -0.365 120.040 120.400 0.008 0.000 4.007 166 K HA -0.144 4.175 4.320 -0.003 0.000 0.279 166 K C -0.242 176.339 176.600 -0.031 0.000 0.919 166 K CA 0.963 57.246 56.287 -0.007 0.000 0.800 166 K CB -1.789 30.708 32.500 -0.005 0.000 1.572 166 K HN 0.828 nan 8.250 nan 0.000 0.443 167 S N -0.413 115.260 115.700 -0.046 0.000 2.543 167 S HA 0.640 5.109 4.470 -0.003 0.000 0.271 167 S C 0.373 174.921 174.600 -0.086 0.000 1.148 167 S CA -0.912 57.239 58.200 -0.081 0.000 0.914 167 S CB 1.313 64.434 63.200 -0.132 0.000 1.096 167 S HN 0.353 nan 8.310 nan 0.000 0.471 168 L N 3.465 124.639 121.223 -0.081 0.000 2.607 168 L HA 0.412 4.750 4.340 -0.003 0.000 0.228 168 L C 0.329 177.139 176.870 -0.101 0.000 1.123 168 L CA 0.066 54.860 54.840 -0.076 0.000 0.890 168 L CB -0.010 42.019 42.059 -0.051 0.000 1.103 168 L HN 0.572 nan 8.230 nan 0.000 0.468 169 N N 1.241 119.859 118.700 -0.137 0.000 2.791 169 N HA 0.245 4.984 4.740 -0.003 0.000 0.265 169 N C -2.641 172.704 175.510 -0.275 0.000 1.580 169 N CA -0.887 52.060 53.050 -0.171 0.000 0.809 169 N CB 1.337 39.751 38.487 -0.121 0.000 1.178 169 N HN -0.038 nan 8.380 nan 0.000 0.499 170 P HA 0.147 nan 4.420 nan 0.000 0.276 170 P C -0.560 176.284 177.300 -0.761 0.000 1.230 170 P CA -0.119 62.551 63.100 -0.716 0.000 0.776 170 P CB 1.136 32.121 31.700 -1.190 0.000 0.888 171 K N 3.009 123.094 120.400 -0.526 0.000 2.459 171 K HA 0.177 4.495 4.320 -0.003 0.000 0.218 171 K C 0.765 177.265 176.600 -0.168 0.000 1.067 171 K CA -0.411 55.707 56.287 -0.282 0.000 1.045 171 K CB 0.402 32.806 32.500 -0.160 0.000 1.623 171 K HN 0.493 nan 8.250 nan 0.000 0.509 172 W N 0.928 122.243 121.300 0.026 0.000 2.358 172 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 172 W C 0.747 177.290 176.519 0.040 0.000 1.208 172 W CA 0.456 57.826 57.345 0.042 0.000 1.274 172 W CB -0.431 29.066 29.460 0.062 0.000 1.138 172 W HN 0.632 nan 8.180 nan 0.000 0.515 173 N N 1.381 120.258 118.700 0.295 0.000 2.705 173 N HA -0.254 4.485 4.740 -0.003 0.000 0.255 173 N C -0.565 175.054 175.510 0.180 0.000 1.008 173 N CA 1.314 54.480 53.050 0.193 0.000 0.742 173 N CB -1.057 37.496 38.487 0.110 0.000 0.906 173 N HN 0.413 nan 8.380 nan 0.000 0.541 174 E N 0.060 120.381 120.200 0.202 0.000 2.212 174 E HA 0.384 4.732 4.350 -0.003 0.000 0.268 174 E C -0.984 175.686 176.600 0.117 0.000 0.902 174 E CA -0.666 55.820 56.400 0.145 0.000 0.779 174 E CB 0.986 30.770 29.700 0.140 0.000 1.172 174 E HN 0.259 nan 8.360 nan 0.000 0.409 175 E N 3.523 123.777 120.200 0.090 0.000 2.183 175 E HA 0.449 4.797 4.350 -0.003 0.000 0.271 175 E C -0.702 175.925 176.600 0.046 0.000 0.919 175 E CA -0.683 55.764 56.400 0.080 0.000 0.781 175 E CB 1.919 31.664 29.700 0.076 0.000 1.140 175 E HN 0.424 nan 8.360 nan 0.000 0.402 176 I N 2.980 123.567 120.570 0.028 0.000 2.498 176 I HA 0.231 4.400 4.170 -0.003 0.000 0.290 176 I C -1.152 174.904 176.117 -0.101 0.000 1.032 176 I CA -0.969 60.283 61.300 -0.079 0.000 1.073 176 I CB 1.356 39.232 38.000 -0.206 0.000 1.251 176 I HN 0.199 nan 8.210 nan 0.000 0.426 177 L N 6.440 127.595 121.223 -0.114 0.000 2.295 177 L HA 0.506 4.844 4.340 -0.003 0.000 0.285 177 L C -0.841 175.911 176.870 -0.197 0.000 1.035 177 L CA 0.045 54.844 54.840 -0.068 0.000 0.806 177 L CB 0.556 42.606 42.059 -0.015 0.000 1.214 177 L HN 0.273 nan 8.230 nan 0.000 0.426 178 F N 2.237 122.249 119.950 0.103 0.000 2.520 178 F HA 0.545 5.069 4.527 -0.004 0.000 0.322 178 F C 0.464 176.300 175.800 0.060 0.000 1.103 178 F CA -0.779 57.271 58.000 0.083 0.000 0.926 178 F CB 1.549 40.560 39.000 0.018 0.000 1.154 178 F HN 0.307 nan 8.300 nan 0.000 0.453 179 R N 3.270 123.899 120.500 0.214 0.000 2.221 179 R HA 0.685 5.023 4.340 -0.003 0.000 0.327 179 R C -1.272 175.075 176.300 0.078 0.000 1.033 179 R CA -0.382 55.794 56.100 0.126 0.000 0.887 179 R CB 0.793 31.124 30.300 0.053 0.000 1.057 179 R HN 0.659 nan 8.270 nan 0.000 0.455 180 V N 0.966 120.940 119.914 0.101 0.000 3.130 180 V HA 0.448 4.566 4.120 -0.003 0.000 0.310 180 V C -0.994 175.175 176.094 0.125 0.000 1.158 180 V CA -1.034 61.351 62.300 0.142 0.000 1.029 180 V CB 2.132 34.084 31.823 0.216 0.000 1.057 180 V HN 0.744 nan 8.190 nan 0.000 0.436 181 H N 3.124 122.432 119.070 0.398 0.000 2.787 181 H HA 0.402 4.956 4.556 -0.004 0.000 0.275 181 H C -2.007 173.340 175.328 0.030 0.000 1.183 181 H CA -2.108 53.964 56.048 0.040 0.000 1.290 181 H CB 1.511 31.137 29.762 -0.227 0.000 1.438 181 H HN 0.554 nan 8.280 nan 0.000 0.487 182 P HA -0.118 nan 4.420 nan 0.000 0.220 182 P C 0.798 178.173 177.300 0.125 0.000 1.148 182 P CA 1.080 64.307 63.100 0.210 0.000 0.803 182 P CB 0.523 32.339 31.700 0.193 0.000 0.782 183 Q N -1.361 118.412 119.800 -0.046 0.000 2.403 183 Q HA 0.035 4.373 4.340 -0.003 0.000 0.203 183 Q C 2.116 178.073 176.000 -0.072 0.000 0.932 183 Q CA 0.512 56.254 55.803 -0.100 0.000 0.945 183 Q CB 0.098 28.671 28.738 -0.275 0.000 1.045 183 Q HN 0.373 nan 8.270 nan 0.000 0.511 184 Q N -1.031 118.717 119.800 -0.087 0.000 2.580 184 Q HA 0.076 4.415 4.340 -0.003 0.000 0.239 184 Q C -0.180 175.731 176.000 -0.148 0.000 0.873 184 Q CA -0.015 55.697 55.803 -0.151 0.000 0.951 184 Q CB 0.480 29.063 28.738 -0.259 0.000 1.172 184 Q HN 0.420 nan 8.270 nan 0.000 0.616 185 H N 0.474 119.528 119.070 -0.028 0.000 2.679 185 H HA 0.324 4.877 4.556 -0.004 0.000 0.369 185 H C -0.412 174.761 175.328 -0.259 0.000 1.178 185 H CA -0.036 55.925 56.048 -0.146 0.000 1.419 185 H CB 0.821 30.519 29.762 -0.107 0.000 1.458 185 H HN 0.096 nan 8.280 nan 0.000 0.605 186 R N 0.888 121.148 120.500 -0.400 0.000 2.888 186 R HA 0.437 4.775 4.340 -0.003 0.000 0.264 186 R C -1.584 174.365 176.300 -0.586 0.000 1.045 186 R CA -1.174 54.610 56.100 -0.527 0.000 0.962 186 R CB 1.570 31.417 30.300 -0.755 0.000 1.210 186 R HN 0.206 nan 8.270 nan 0.000 0.479 187 L N 1.890 122.912 121.223 -0.336 0.000 2.341 187 L HA 0.470 4.808 4.340 -0.003 0.000 0.278 187 L C -1.299 175.507 176.870 -0.108 0.000 1.005 187 L CA -0.685 53.952 54.840 -0.339 0.000 0.818 187 L CB 1.634 43.441 42.059 -0.420 0.000 1.259 187 L HN 0.410 nan 8.230 nan 0.000 0.418 188 L N 4.352 125.526 121.223 -0.082 0.000 2.305 188 L HA 0.617 4.956 4.340 -0.003 0.000 0.284 188 L C -1.305 175.467 176.870 -0.164 0.000 1.013 188 L CA 0.094 54.956 54.840 0.037 0.000 0.819 188 L CB 0.817 42.935 42.059 0.100 0.000 1.227 188 L HN 0.286 nan 8.230 nan 0.000 0.417 189 F N 3.374 123.315 119.950 -0.014 0.000 2.415 189 F HA 0.519 5.046 4.527 0.000 0.000 0.348 189 F C 0.300 176.081 175.800 -0.031 0.000 1.119 189 F CA -0.380 57.593 58.000 -0.044 0.000 1.069 189 F CB 1.242 40.183 39.000 -0.099 0.000 1.124 189 F HN 0.453 nan 8.300 nan 0.000 0.472 190 E N 2.556 122.823 120.200 0.112 0.000 2.199 190 E HA 0.502 4.851 4.350 -0.003 0.000 0.265 190 E C -1.270 175.188 176.600 -0.237 0.000 0.882 190 E CA -0.843 55.539 56.400 -0.030 0.000 0.759 190 E CB 2.618 32.402 29.700 0.140 0.000 1.148 190 E HN 0.259 nan 8.360 nan 0.000 0.412 191 V N 3.989 123.593 119.914 -0.517 0.000 2.439 191 V HA 0.442 4.560 4.120 -0.003 0.000 0.282 191 V C -0.561 175.044 176.094 -0.815 0.000 1.039 191 V CA -0.334 61.679 62.300 -0.479 0.000 0.913 191 V CB 0.163 31.810 31.823 -0.294 0.000 0.983 191 V HN 0.532 nan 8.190 nan 0.000 0.460 192 F N 1.536 121.162 119.950 -0.541 0.000 2.603 192 F HA 0.484 5.010 4.527 -0.002 0.000 0.317 192 F C -0.183 175.348 175.800 -0.448 0.000 1.066 192 F CA -0.954 56.726 58.000 -0.532 0.000 0.941 192 F CB 1.856 40.434 39.000 -0.704 0.000 1.291 192 F HN 0.444 nan 8.300 nan 0.000 0.472 193 D N 1.387 121.801 120.400 0.022 0.000 2.373 193 D HA 0.122 4.761 4.640 -0.003 0.000 0.227 193 D C -0.710 175.694 176.300 0.173 0.000 1.091 193 D CA -0.269 53.777 54.000 0.077 0.000 0.840 193 D CB 0.847 41.684 40.800 0.061 0.000 1.060 193 D HN 0.529 nan 8.370 nan 0.000 0.502 194 E N 3.452 123.816 120.200 0.272 0.000 2.265 194 E HA 0.099 4.447 4.350 -0.003 0.000 0.272 194 E C -0.670 176.035 176.600 0.175 0.000 1.067 194 E CA -0.397 56.198 56.400 0.326 0.000 0.900 194 E CB 0.274 30.195 29.700 0.368 0.000 1.017 194 E HN 0.374 nan 8.360 nan 0.000 0.431 195 N N 3.176 121.959 118.700 0.138 0.000 2.400 195 N HA 0.166 4.904 4.740 -0.003 0.000 0.288 195 N C 0.824 176.373 175.510 0.065 0.000 1.024 195 N CA -0.019 53.084 53.050 0.088 0.000 0.894 195 N CB 1.706 40.240 38.487 0.077 0.000 1.173 195 N HN 0.535 nan 8.380 nan 0.000 0.487 196 R N 1.522 122.052 120.500 0.050 0.000 2.092 196 R HA 0.044 4.383 4.340 -0.003 0.000 0.231 196 R C 1.827 178.142 176.300 0.024 0.000 1.119 196 R CA 1.994 58.114 56.100 0.033 0.000 0.970 196 R CB -1.535 28.782 30.300 0.028 0.000 0.864 196 R HN 0.496 nan 8.270 nan 0.000 0.440 197 L N 0.106 121.345 121.223 0.025 0.000 2.858 197 L HA 0.448 4.786 4.340 -0.003 0.000 0.251 197 L C 1.249 178.131 176.870 0.020 0.000 1.149 197 L CA 0.971 55.822 54.840 0.019 0.000 0.955 197 L CB -0.632 41.437 42.059 0.017 0.000 1.289 197 L HN 0.712 nan 8.230 nan 0.000 0.542 198 T N -4.789 109.782 114.554 0.027 0.000 2.654 198 T HA 0.730 5.078 4.350 -0.003 0.000 0.289 198 T C 0.374 175.095 174.700 0.035 0.000 1.062 198 T CA 0.025 62.142 62.100 0.028 0.000 1.041 198 T CB 0.671 69.558 68.868 0.033 0.000 1.417 198 T HN 1.183 nan 8.240 nan 0.000 0.510 199 R N 0.789 121.311 120.500 0.037 0.000 2.623 199 R HA 0.384 4.723 4.340 -0.003 0.000 0.271 199 R C -0.240 176.107 176.300 0.077 0.000 1.043 199 R CA -0.153 55.974 56.100 0.046 0.000 1.083 199 R CB -1.169 29.159 30.300 0.047 0.000 0.974 199 R HN 0.765 nan 8.270 nan 0.000 0.436 200 D N 1.723 122.176 120.400 0.089 0.000 2.350 200 D HA 0.151 4.790 4.640 -0.003 0.000 0.249 200 D C -0.600 175.851 176.300 0.252 0.000 1.119 200 D CA 0.111 54.206 54.000 0.159 0.000 0.886 200 D CB 0.944 41.839 40.800 0.157 0.000 1.195 200 D HN 0.513 nan 8.370 nan 0.000 0.437 201 D N 1.031 121.570 120.400 0.233 0.000 2.302 201 D HA 0.103 4.742 4.640 -0.003 0.000 0.248 201 D C -0.108 176.359 176.300 0.278 0.000 1.094 201 D CA -0.223 53.912 54.000 0.226 0.000 0.897 201 D CB 0.918 41.791 40.800 0.120 0.000 1.200 201 D HN 0.210 nan 8.370 nan 0.000 0.429 202 F N 2.040 122.023 119.950 0.055 0.000 2.410 202 F HA 0.125 4.651 4.527 -0.001 0.000 0.348 202 F C 0.198 175.873 175.800 -0.209 0.000 1.106 202 F CA -0.504 57.369 58.000 -0.212 0.000 1.163 202 F CB 0.649 39.546 39.000 -0.173 0.000 1.129 202 F HN 0.101 nan 8.300 nan 0.000 0.516 203 L N 5.108 125.760 121.223 -0.951 0.000 2.858 203 L HA 0.522 4.861 4.340 -0.003 0.000 0.251 203 L C 0.462 176.821 176.870 -0.852 0.000 1.149 203 L CA 0.344 54.789 54.840 -0.657 0.000 0.955 203 L CB -0.207 41.636 42.059 -0.359 0.000 1.289 203 L HN 0.910 nan 8.230 nan 0.000 0.542 204 G N 0.043 107.813 108.800 -1.718 0.000 2.340 204 G HA2 0.251 4.209 3.960 -0.003 0.000 0.527 204 G HA3 0.251 4.209 3.960 -0.003 0.000 0.527 204 G C -1.345 173.210 174.900 -0.575 0.000 1.381 204 G CA -0.487 44.024 45.100 -0.982 0.000 1.001 204 G HN 0.217 nan 8.290 nan 0.000 0.626 205 Q N -1.575 118.221 119.800 -0.008 0.000 2.456 205 Q HA 0.847 5.186 4.340 -0.003 0.000 0.283 205 Q C -1.506 174.613 176.000 0.198 0.000 1.084 205 Q CA -1.214 54.676 55.803 0.145 0.000 0.801 205 Q CB 2.917 31.834 28.738 0.297 0.000 1.434 205 Q HN 1.011 nan 8.270 nan 0.000 0.419 206 V N 1.274 121.309 119.914 0.203 0.000 2.760 206 V HA 0.438 4.557 4.120 -0.003 0.000 0.309 206 V C -1.454 174.773 176.094 0.221 0.000 1.077 206 V CA -0.592 61.830 62.300 0.203 0.000 0.910 206 V CB 2.000 33.838 31.823 0.025 0.000 1.008 206 V HN 0.916 nan 8.190 nan 0.000 0.424 207 D N 3.286 123.783 120.400 0.161 0.000 2.593 207 D HA 0.611 5.250 4.640 -0.003 0.000 0.251 207 D C -1.045 175.330 176.300 0.125 0.000 1.140 207 D CA -0.056 54.043 54.000 0.165 0.000 0.855 207 D CB 2.216 43.101 40.800 0.141 0.000 1.267 207 D HN 0.503 nan 8.370 nan 0.000 0.532 208 V N 1.413 121.393 119.914 0.108 0.000 2.962 208 V HA 0.754 4.872 4.120 -0.003 0.000 0.313 208 V C -2.794 173.323 176.094 0.039 0.000 1.099 208 V CA -1.986 60.357 62.300 0.072 0.000 0.971 208 V CB 1.915 33.738 31.823 -0.000 0.000 1.028 208 V HN 0.340 nan 8.190 nan 0.000 0.430 209 P HA 0.432 nan 4.420 nan 0.000 0.277 209 P C -0.089 177.257 177.300 0.076 0.000 1.271 209 P CA -0.351 62.782 63.100 0.054 0.000 0.795 209 P CB 1.395 33.150 31.700 0.093 0.000 1.101 210 L N -0.977 120.318 121.223 0.120 0.000 3.014 210 L HA 0.364 4.703 4.340 -0.003 0.000 0.263 210 L C -0.200 176.895 176.870 0.374 0.000 1.207 210 L CA -0.030 54.921 54.840 0.185 0.000 1.017 210 L CB -0.113 42.052 42.059 0.178 0.000 1.360 210 L HN 0.375 nan 8.230 nan 0.000 0.560 211 Y N 1.264 121.659 120.300 0.158 0.000 2.482 211 Y HA 0.490 5.038 4.550 -0.003 0.000 0.334 211 Y C -2.526 173.438 175.900 0.107 0.000 1.091 211 Y CA -1.729 56.470 58.100 0.165 0.000 1.027 211 Y CB 1.884 40.412 38.460 0.113 0.000 1.306 211 Y HN -0.137 nan 8.280 nan 0.000 0.446 212 P HA 0.523 nan 4.420 nan 0.000 0.281 212 P C -1.531 175.674 177.300 -0.159 0.000 1.249 212 P CA -0.226 62.482 63.100 -0.654 0.000 0.810 212 P CB 1.965 33.289 31.700 -0.626 0.000 1.008 213 L N 1.987 123.195 121.223 -0.025 0.000 2.424 213 L HA 0.464 4.803 4.340 -0.003 0.000 0.258 213 L C -2.584 174.348 176.870 0.104 0.000 0.995 213 L CA -2.485 52.391 54.840 0.061 0.000 0.821 213 L CB 2.545 44.619 42.059 0.025 0.000 1.383 213 L HN 0.198 nan 8.230 nan 0.000 0.410 214 P HA 0.168 nan 4.420 nan 0.000 0.272 214 P C -0.863 176.514 177.300 0.127 0.000 1.223 214 P CA -0.197 62.941 63.100 0.064 0.000 0.784 214 P CB 0.600 32.315 31.700 0.025 0.000 0.923 215 T N 1.852 116.479 114.554 0.121 0.000 2.795 215 T HA 0.209 4.558 4.350 -0.003 0.000 0.282 215 T C 0.022 174.778 174.700 0.092 0.000 0.980 215 T CA -0.548 61.637 62.100 0.143 0.000 1.012 215 T CB 0.368 69.310 68.868 0.124 0.000 0.936 215 T HN 0.329 nan 8.240 nan 0.000 0.457 216 E N 2.355 122.611 120.200 0.094 0.000 2.415 216 E HA 0.009 4.358 4.350 -0.003 0.000 0.262 216 E C 0.223 176.857 176.600 0.057 0.000 1.038 216 E CA 0.048 56.489 56.400 0.067 0.000 0.921 216 E CB 0.515 30.256 29.700 0.068 0.000 0.950 216 E HN 0.501 nan 8.360 nan 0.000 0.438 217 N N 3.474 122.201 118.700 0.045 0.000 2.457 217 N HA 0.122 4.861 4.740 -0.003 0.000 0.250 217 N C -1.693 173.839 175.510 0.037 0.000 0.982 217 N CA -1.805 51.268 53.050 0.038 0.000 0.941 217 N CB 0.835 39.340 38.487 0.031 0.000 1.120 217 N HN 0.277 nan 8.380 nan 0.000 0.505 218 P HA -0.168 nan 4.420 nan 0.000 0.219 218 P C 0.579 177.895 177.300 0.028 0.000 1.146 218 P CA 1.159 64.279 63.100 0.033 0.000 0.808 218 P CB 0.301 32.019 31.700 0.031 0.000 0.779 219 R N -1.040 119.475 120.500 0.026 0.000 2.161 219 R HA 0.170 4.509 4.340 -0.003 0.000 0.213 219 R C 1.209 177.522 176.300 0.023 0.000 1.055 219 R CA 0.368 56.481 56.100 0.022 0.000 0.996 219 R CB -0.202 30.110 30.300 0.019 0.000 0.901 219 R HN 0.265 nan 8.270 nan 0.000 0.456 220 L N 1.255 122.494 121.223 0.025 0.000 2.334 220 L HA 0.245 4.584 4.340 -0.003 0.000 0.270 220 L C 0.129 177.018 176.870 0.031 0.000 1.018 220 L CA -1.050 53.806 54.840 0.026 0.000 0.811 220 L CB 1.306 43.380 42.059 0.025 0.000 1.271 220 L HN -0.073 nan 8.230 nan 0.000 0.443 221 E N 1.552 121.772 120.200 0.033 0.000 2.354 221 E HA 0.150 4.498 4.350 -0.003 0.000 0.269 221 E C -0.426 176.202 176.600 0.046 0.000 1.036 221 E CA -0.248 56.176 56.400 0.040 0.000 0.876 221 E CB 0.545 30.269 29.700 0.040 0.000 1.009 221 E HN 0.307 nan 8.360 nan 0.000 0.416 222 R N 3.530 124.062 120.500 0.054 0.000 2.446 222 R HA 0.090 4.428 4.340 -0.003 0.000 0.314 222 R C -1.613 174.733 176.300 0.077 0.000 1.003 222 R CA -0.858 55.278 56.100 0.061 0.000 1.018 222 R CB -0.380 29.960 30.300 0.067 0.000 0.945 222 R HN 0.306 nan 8.270 nan 0.000 0.419 223 P HA -0.044 nan 4.420 nan 0.000 0.277 223 P C -1.232 176.137 177.300 0.116 0.000 1.240 223 P CA -0.376 62.773 63.100 0.083 0.000 0.798 223 P CB 0.560 32.286 31.700 0.043 0.000 0.979 224 Y N 2.279 122.610 120.300 0.052 0.000 2.452 224 Y HA 0.381 4.930 4.550 -0.003 0.000 0.348 224 Y C 0.188 176.141 175.900 0.087 0.000 0.985 224 Y CA 0.375 58.526 58.100 0.085 0.000 1.214 224 Y CB 0.118 38.635 38.460 0.095 0.000 1.136 224 Y HN 0.524 nan 8.280 nan 0.000 0.523 225 T N 3.581 117.833 114.554 -0.503 0.000 2.812 225 T HA 0.818 5.167 4.350 -0.003 0.000 0.294 225 T C -1.087 173.350 174.700 -0.438 0.000 1.159 225 T CA -0.706 61.109 62.100 -0.475 0.000 1.008 225 T CB 2.036 70.739 68.868 -0.276 0.000 1.289 225 T HN 0.694 nan 8.240 nan 0.000 0.514 226 F N -2.555 117.195 119.950 -0.333 0.000 2.773 226 F HA 0.840 5.365 4.527 -0.003 0.000 0.314 226 F C -1.739 173.988 175.800 -0.121 0.000 1.160 226 F CA -1.256 56.617 58.000 -0.211 0.000 0.920 226 F CB 0.930 39.804 39.000 -0.210 0.000 1.323 226 F HN 0.656 nan 8.300 nan 0.000 0.457 227 K N 0.197 120.725 120.400 0.213 0.000 2.422 227 K HA 0.562 4.881 4.320 -0.003 0.000 0.251 227 K C -2.005 174.679 176.600 0.140 0.000 0.933 227 K CA -0.888 55.414 56.287 0.025 0.000 0.798 227 K CB 2.255 34.617 32.500 -0.230 0.000 1.238 227 K HN 0.710 nan 8.250 nan 0.000 0.428 228 D N 1.144 121.541 120.400 -0.005 0.000 2.232 228 D HA 0.444 5.082 4.640 -0.003 0.000 0.242 228 D C -0.773 175.492 176.300 -0.058 0.000 1.093 228 D CA -0.212 53.821 54.000 0.055 0.000 0.845 228 D CB 0.469 41.219 40.800 -0.083 0.000 1.124 228 D HN 0.279 nan 8.370 nan 0.000 0.467 229 F N 1.078 121.154 119.950 0.210 0.000 2.449 229 F HA 0.244 4.770 4.527 -0.001 0.000 0.342 229 F C 0.404 176.285 175.800 0.136 0.000 1.127 229 F CA -1.095 57.003 58.000 0.162 0.000 0.975 229 F CB 1.321 40.343 39.000 0.038 0.000 1.146 229 F HN -0.040 nan 8.300 nan 0.000 0.444 230 V N 5.077 125.065 119.914 0.124 0.000 2.599 230 V HA -0.049 4.070 4.120 -0.003 0.000 0.300 230 V C 0.442 176.337 176.094 -0.332 0.000 1.034 230 V CA -0.179 61.886 62.300 -0.391 0.000 1.115 230 V CB 0.296 31.852 31.823 -0.445 0.000 0.934 230 V HN 0.514 nan 8.190 nan 0.000 0.485 231 L N 6.316 127.319 121.223 -0.366 0.000 2.380 231 L HA 0.354 4.692 4.340 -0.003 0.000 0.273 231 L C 0.371 177.048 176.870 -0.321 0.000 1.138 231 L CA -0.025 54.676 54.840 -0.232 0.000 0.832 231 L CB 0.159 42.097 42.059 -0.201 0.000 1.124 231 L HN 0.646 nan 8.230 nan 0.000 0.454 232 H N 2.544 121.604 119.070 -0.016 0.000 2.573 232 H HA 0.389 4.944 4.556 -0.003 0.000 0.351 232 H C -2.254 173.142 175.328 0.114 0.000 1.163 232 H CA -2.029 54.040 56.048 0.034 0.000 1.205 232 H CB 1.870 31.667 29.762 0.058 0.000 1.605 232 H HN 0.316 nan 8.280 nan 0.000 0.525 233 P HA 0.075 nan 4.420 nan 0.000 0.272 233 P C 0.624 178.034 177.300 0.184 0.000 1.230 233 P CA -0.213 63.033 63.100 0.243 0.000 0.788 233 P CB 1.105 32.882 31.700 0.128 0.000 0.949 234 R N -0.120 120.383 120.500 0.004 0.000 2.404 234 R HA 0.323 4.661 4.340 -0.003 0.000 0.237 234 R C 0.048 176.242 176.300 -0.178 0.000 0.907 234 R CA -0.050 55.913 56.100 -0.228 0.000 1.063 234 R CB 0.159 30.025 30.300 -0.723 0.000 1.134 234 R HN 0.492 nan 8.270 nan 0.000 0.529 235 S N -0.588 115.042 115.700 -0.117 0.000 2.643 235 S HA 0.095 4.564 4.470 -0.003 0.000 0.270 235 S C 0.625 175.208 174.600 -0.030 0.000 1.166 235 S CA -0.603 57.558 58.200 -0.064 0.000 0.815 235 S CB 0.710 63.831 63.200 -0.131 0.000 1.139 235 S HN 0.336 nan 8.310 nan 0.000 0.472 236 H N 0.619 119.682 119.070 -0.011 0.000 2.518 236 H HA 0.109 4.662 4.556 -0.004 0.000 0.292 236 H C 0.981 176.314 175.328 0.009 0.000 1.068 236 H CA 1.476 57.525 56.048 0.003 0.000 1.275 236 H CB -0.228 29.534 29.762 -0.000 0.000 1.375 236 H HN 0.622 nan 8.280 nan 0.000 0.563 237 K N 0.927 121.011 120.400 -0.527 0.000 2.243 237 K HA 0.076 4.395 4.320 -0.003 0.000 0.201 237 K C 0.617 177.145 176.600 -0.120 0.000 1.051 237 K CA 0.236 56.308 56.287 -0.357 0.000 0.970 237 K CB 0.413 32.682 32.500 -0.384 0.000 0.755 237 K HN 0.063 nan 8.250 nan 0.000 0.465 238 S N 1.185 116.847 115.700 -0.063 0.000 2.552 238 S HA 0.103 4.571 4.470 -0.003 0.000 0.289 238 S C 0.237 174.865 174.600 0.046 0.000 1.304 238 S CA -0.162 58.074 58.200 0.060 0.000 1.063 238 S CB 0.781 64.078 63.200 0.161 0.000 0.848 238 S HN 0.409 nan 8.310 nan 0.000 0.499 239 R N 1.945 122.473 120.500 0.047 0.000 2.358 239 R HA 0.652 4.990 4.340 -0.003 0.000 0.309 239 R C -1.069 175.225 176.300 -0.010 0.000 1.026 239 R CA -0.697 55.412 56.100 0.014 0.000 0.909 239 R CB 0.515 30.818 30.300 0.005 0.000 1.153 239 R HN 0.542 nan 8.270 nan 0.000 0.515 240 V N 2.381 122.279 119.914 -0.027 0.000 2.735 240 V HA 0.675 4.793 4.120 -0.003 0.000 0.310 240 V C -0.374 175.661 176.094 -0.097 0.000 1.061 240 V CA -0.952 61.299 62.300 -0.082 0.000 0.913 240 V CB 2.291 34.068 31.823 -0.076 0.000 1.005 240 V HN 0.846 nan 8.190 nan 0.000 0.428 241 K N 1.433 121.761 120.400 -0.121 0.000 2.508 241 K HA 0.745 5.064 4.320 -0.003 0.000 0.260 241 K C 0.036 176.549 176.600 -0.145 0.000 0.949 241 K CA 0.020 56.234 56.287 -0.121 0.000 0.834 241 K CB 2.412 34.868 32.500 -0.073 0.000 1.365 241 K HN 1.167 nan 8.250 nan 0.000 0.437 242 G N 0.583 109.277 108.800 -0.176 0.000 2.615 242 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.218 242 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.218 242 G C -1.692 173.034 174.900 -0.289 0.000 1.339 242 G CA -0.604 44.433 45.100 -0.106 0.000 0.884 242 G HN 0.415 nan 8.290 nan 0.000 0.559 243 Y N -1.626 118.660 120.300 -0.024 0.000 2.581 243 Y HA 0.706 5.255 4.550 -0.002 0.000 0.345 243 Y C 0.008 175.928 175.900 0.034 0.000 1.036 243 Y CA -0.869 57.234 58.100 0.005 0.000 1.042 243 Y CB 2.068 40.535 38.460 0.011 0.000 1.289 243 Y HN 0.701 nan 8.280 nan 0.000 0.471 244 L N 2.690 124.054 121.223 0.234 0.000 2.296 244 L HA 0.572 4.911 4.340 -0.003 0.000 0.286 244 L C -0.492 176.506 176.870 0.214 0.000 1.023 244 L CA -0.698 54.245 54.840 0.172 0.000 0.812 244 L CB 1.161 43.238 42.059 0.030 0.000 1.223 244 L HN 0.667 nan 8.230 nan 0.000 0.421 245 R N 5.344 125.941 120.500 0.161 0.000 2.229 245 R HA 0.750 5.088 4.340 -0.003 0.000 0.328 245 R C -1.618 174.762 176.300 0.133 0.000 1.009 245 R CA -0.311 55.868 56.100 0.132 0.000 0.864 245 R CB 0.461 30.734 30.300 -0.046 0.000 1.085 245 R HN 0.754 nan 8.270 nan 0.000 0.453 246 L N 3.012 124.357 121.223 0.205 0.000 2.415 246 L HA 0.582 4.920 4.340 -0.003 0.000 0.256 246 L C -1.098 175.880 176.870 0.179 0.000 1.010 246 L CA -1.247 53.659 54.840 0.109 0.000 0.826 246 L CB 2.251 44.228 42.059 -0.136 0.000 1.405 246 L HN 0.451 nan 8.230 nan 0.000 0.410 247 K N 2.205 122.673 120.400 0.113 0.000 2.535 247 K HA 0.718 5.037 4.320 -0.003 0.000 0.250 247 K C -1.667 174.972 176.600 0.065 0.000 0.948 247 K CA -0.231 56.109 56.287 0.089 0.000 0.796 247 K CB 1.736 34.265 32.500 0.048 0.000 1.216 247 K HN 0.539 nan 8.250 nan 0.000 0.432 248 M N 3.167 122.791 119.600 0.041 0.000 2.259 248 M HA 0.459 4.938 4.480 -0.003 0.000 0.304 248 M C -0.912 175.346 176.300 -0.071 0.000 1.019 248 M CA -0.637 54.657 55.300 -0.011 0.000 0.922 248 M CB 2.397 34.988 32.600 -0.014 0.000 1.600 248 M HN 0.856 nan 8.290 nan 0.000 0.433 249 T N -1.216 113.266 114.554 -0.120 0.000 2.864 249 T HA 0.629 4.977 4.350 -0.003 0.000 0.299 249 T C -1.402 173.179 174.700 -0.200 0.000 1.166 249 T CA -0.783 61.250 62.100 -0.112 0.000 1.007 249 T CB 1.318 70.183 68.868 -0.005 0.000 1.219 249 T HN 0.378 nan 8.240 nan 0.000 0.506 250 Y N 0.549 120.892 120.300 0.071 0.000 2.330 250 Y HA 0.602 5.150 4.550 -0.003 0.000 0.336 250 Y C 0.273 176.211 175.900 0.064 0.000 1.036 250 Y CA -1.365 56.781 58.100 0.076 0.000 1.125 250 Y CB 0.997 39.507 38.460 0.083 0.000 1.194 250 Y HN 0.559 nan 8.280 nan 0.000 0.469 251 L N 6.686 128.058 121.223 0.249 0.000 2.483 251 L HA 0.153 4.491 4.340 -0.003 0.000 0.276 251 L C -1.766 175.189 176.870 0.141 0.000 1.213 251 L CA -1.224 53.709 54.840 0.153 0.000 0.843 251 L CB -0.323 41.810 42.059 0.124 0.000 1.107 251 L HN 0.493 nan 8.230 nan 0.000 0.487 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 63.143 63.100 0.072 0.000 0.800 252 P CB 0.000 31.733 31.700 0.055 0.000 0.726