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 2ql3_1_C DATA FIRST_RESID 99 DATA SEQUENCE VAGPIAVGCY PALGPTILPS XLYAFTAEYP RASVEFREDT QNRLRTQLEG DATA SEQUENCE GELDVAIVYD LDLSPEWQTV PLXTREPXVV LGAEHPLAGV DGPVRLADLA DATA SEQUENCE EHPXVLLDAP PSTNHAXDVC REAGFAPRVA YRTANFETAR AFVGRGLGWT DATA SEQUENCE LLLQRPRVDV TYEGLPVVVK PIAEPKPASV AVVVAWHQEA TLSRVARAFI DATA SEQUENCE RFVTA 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 99 V HA 0.000 nan 4.120 nan 0.000 0.244 99 V C 0.000 176.058 176.094 -0.060 0.000 1.182 99 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 99 V CB 0.000 31.698 31.823 -0.208 0.000 1.184 100 A N 2.047 124.829 122.820 -0.063 0.000 2.594 100 A HA 1.163 5.483 4.320 -0.000 0.000 0.291 100 A C 0.383 177.944 177.584 -0.038 0.000 1.105 100 A CA 0.083 52.093 52.037 -0.045 0.000 0.694 100 A CB 1.084 20.065 19.000 -0.032 0.000 1.291 100 A HN 3.253 nan 8.150 nan 0.000 0.410 101 G N -0.226 108.557 108.800 -0.028 0.000 2.685 101 G HA2 0.077 4.036 3.960 -0.000 0.000 0.387 101 G HA3 0.077 4.036 3.960 -0.000 0.000 0.387 101 G C -3.132 171.762 174.900 -0.011 0.000 1.324 101 G CA -0.286 44.801 45.100 -0.021 0.000 0.878 101 G HN 1.007 nan 8.290 nan 0.000 0.527 102 P HA 0.533 nan 4.420 nan 0.000 0.280 102 P C -0.443 176.833 177.300 -0.041 0.000 1.244 102 P CA -0.157 62.930 63.100 -0.021 0.000 0.784 102 P CB 1.449 33.132 31.700 -0.029 0.000 0.913 103 I N 2.046 122.583 120.570 -0.056 0.000 2.465 103 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 103 I C -0.792 175.225 176.117 -0.167 0.000 1.014 103 I CA -1.238 59.977 61.300 -0.143 0.000 1.093 103 I CB 1.982 39.837 38.000 -0.242 0.000 1.267 103 I HN 0.322 nan 8.210 nan 0.000 0.431 104 A N 7.620 130.336 122.820 -0.173 0.000 2.269 104 A HA 0.632 4.951 4.320 -0.000 0.000 0.302 104 A C -0.933 176.508 177.584 -0.239 0.000 1.266 104 A CA -0.362 51.575 52.037 -0.167 0.000 0.894 104 A CB 0.649 19.575 19.000 -0.123 0.000 1.147 104 A HN 0.484 nan 8.150 nan 0.000 0.537 105 V N 2.586 122.358 119.914 -0.236 0.000 2.495 105 V HA 0.743 4.863 4.120 -0.000 0.000 0.298 105 V C 0.732 176.734 176.094 -0.152 0.000 1.031 105 V CA -0.023 62.117 62.300 -0.266 0.000 0.871 105 V CB 1.788 33.389 31.823 -0.370 0.000 0.988 105 V HN 1.105 nan 8.190 nan 0.000 0.432 106 G N 2.350 111.047 108.800 -0.171 0.000 2.481 106 G HA2 0.730 4.690 3.960 -0.000 0.000 0.315 106 G HA3 0.730 4.690 3.960 -0.000 0.000 0.315 106 G C -0.709 174.096 174.900 -0.160 0.000 1.231 106 G CA -0.368 44.608 45.100 -0.206 0.000 0.968 106 G HN 1.169 nan 8.290 nan 0.000 0.482 107 C N -0.743 118.457 119.300 -0.167 0.000 3.323 107 C HA 0.795 5.255 4.460 -0.000 0.000 0.324 107 C C -1.197 173.751 174.990 -0.069 0.000 1.428 107 C CA -1.603 57.328 59.018 -0.145 0.000 1.368 107 C CB 0.420 28.165 27.740 0.008 0.000 1.731 107 C HN 0.612 nan 8.230 nan 0.000 0.455 108 Y N 1.377 121.659 120.300 -0.030 0.000 2.346 108 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 108 Y C -1.385 174.517 175.900 0.003 0.000 1.178 108 Y CA -1.702 56.395 58.100 -0.005 0.000 1.331 108 Y CB -0.172 38.297 38.460 0.015 0.000 1.253 108 Y HN 0.504 nan 8.280 nan 0.000 0.529 109 P HA -0.300 nan 4.420 nan 0.000 0.218 109 P C 1.217 178.570 177.300 0.087 0.000 1.154 109 P CA 2.905 66.079 63.100 0.123 0.000 0.872 109 P CB 0.122 31.884 31.700 0.104 0.000 0.790 110 A N -1.527 121.349 122.820 0.094 0.000 2.076 110 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 110 A C 1.861 179.370 177.584 -0.126 0.000 1.160 110 A CA 1.400 53.416 52.037 -0.036 0.000 0.653 110 A CB -1.224 17.855 19.000 0.132 0.000 0.801 110 A HN 0.091 nan 8.150 nan 0.000 0.455 111 L N -0.980 120.213 121.223 -0.049 0.000 2.307 111 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 111 L C 2.602 179.466 176.870 -0.010 0.000 1.099 111 L CA 1.132 55.920 54.840 -0.086 0.000 0.816 111 L CB -1.743 40.232 42.059 -0.139 0.000 0.952 111 L HN 0.364 nan 8.230 nan 0.000 0.455 112 G N 1.512 110.358 108.800 0.077 0.000 2.574 112 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.220 112 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.220 112 G C -0.780 174.139 174.900 0.032 0.000 1.173 112 G CA 1.041 46.236 45.100 0.157 0.000 0.772 112 G HN 0.351 nan 8.290 nan 0.000 0.585 113 P HA 0.103 nan 4.420 nan 0.000 0.240 113 P C 1.709 178.987 177.300 -0.036 0.000 1.190 113 P CA 1.712 64.803 63.100 -0.014 0.000 0.781 113 P CB 0.414 32.113 31.700 -0.002 0.000 0.931 114 T N -4.001 110.516 114.554 -0.063 0.000 3.046 114 T HA 0.181 4.531 4.350 -0.000 0.000 0.242 114 T C 1.630 176.310 174.700 -0.034 0.000 1.018 114 T CA 0.423 62.487 62.100 -0.059 0.000 1.131 114 T CB -0.549 68.257 68.868 -0.104 0.000 0.904 114 T HN -0.083 nan 8.240 nan 0.000 0.459 115 I N 0.290 120.839 120.570 -0.035 0.000 3.300 115 I HA 0.219 4.388 4.170 -0.000 0.000 0.279 115 I C 2.289 178.405 176.117 -0.002 0.000 1.172 115 I CA 0.122 61.412 61.300 -0.018 0.000 1.431 115 I CB -0.345 37.637 38.000 -0.030 0.000 1.240 115 I HN 0.125 nan 8.210 nan 0.000 0.453 116 L N 1.799 123.017 121.223 -0.008 0.000 2.056 116 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 116 L C 0.072 176.913 176.870 -0.049 0.000 1.078 116 L CA 2.400 57.227 54.840 -0.021 0.000 0.749 116 L CB -2.428 39.596 42.059 -0.059 0.000 0.901 116 L HN 0.138 nan 8.230 nan 0.000 0.433 117 P HA -0.091 nan 4.420 nan 0.000 0.215 117 P C 1.104 178.438 177.300 0.056 0.000 1.157 117 P CA 0.962 64.040 63.100 -0.036 0.000 0.868 117 P CB -0.030 31.650 31.700 -0.035 0.000 0.788 121 Y N 1.592 121.951 120.300 0.098 0.000 2.128 121 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 121 Y C 2.321 178.278 175.900 0.095 0.000 1.154 121 Y CA 2.716 60.858 58.100 0.071 0.000 1.149 121 Y CB 0.066 38.550 38.460 0.041 0.000 0.976 121 Y HN 0.140 nan 8.280 nan 0.000 0.505 122 A N -0.308 122.707 122.820 0.326 0.000 1.873 122 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 122 A C 2.160 179.788 177.584 0.073 0.000 1.186 122 A CA 1.444 53.667 52.037 0.310 0.000 0.616 122 A CB -1.503 17.805 19.000 0.514 0.000 0.823 122 A HN 0.654 nan 8.150 nan 0.000 0.442 123 F N 2.054 121.978 119.950 -0.044 0.000 2.134 123 F HA -0.198 4.328 4.527 -0.000 0.000 0.299 123 F C 2.655 178.316 175.800 -0.232 0.000 1.097 123 F CA 2.480 60.255 58.000 -0.376 0.000 1.264 123 F CB -0.538 38.465 39.000 0.004 0.000 1.001 123 F HN 0.330 nan 8.300 nan 0.000 0.479 124 T N -1.495 112.982 114.554 -0.127 0.000 2.857 124 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 124 T C 2.157 176.656 174.700 -0.335 0.000 1.048 124 T CA 0.819 62.777 62.100 -0.237 0.000 1.139 124 T CB -1.053 67.761 68.868 -0.090 0.000 0.874 124 T HN 0.276 nan 8.240 nan 0.000 0.455 125 A N 1.763 124.355 122.820 -0.380 0.000 1.933 125 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 125 A C 2.303 179.676 177.584 -0.351 0.000 1.175 125 A CA 2.010 53.834 52.037 -0.355 0.000 0.628 125 A CB -0.798 17.999 19.000 -0.338 0.000 0.814 125 A HN 0.578 nan 8.150 nan 0.000 0.444 126 E N -1.254 118.652 120.200 -0.491 0.000 2.112 126 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 126 E C -0.442 175.604 176.600 -0.923 0.000 0.979 126 E CA 0.814 56.788 56.400 -0.711 0.000 0.814 126 E CB -0.178 28.903 29.700 -1.031 0.000 0.762 126 E HN 0.610 nan 8.360 nan 0.000 0.460 127 Y N 1.368 121.317 120.300 -0.586 0.000 2.863 127 Y HA 0.373 4.923 4.550 -0.000 0.000 0.348 127 Y C -2.162 173.493 175.900 -0.409 0.000 1.028 127 Y CA -3.194 54.586 58.100 -0.533 0.000 1.213 127 Y CB 0.877 38.853 38.460 -0.806 0.000 1.120 127 Y HN 0.040 nan 8.280 nan 0.000 0.598 128 P HA 0.006 nan 4.420 nan 0.000 0.272 128 P C 0.505 177.747 177.300 -0.097 0.000 1.240 128 P CA -0.059 62.954 63.100 -0.145 0.000 0.791 128 P CB 0.816 32.439 31.700 -0.128 0.000 0.978 129 R N -1.702 118.753 120.500 -0.076 0.000 4.018 129 R HA -0.232 4.108 4.340 -0.000 0.000 0.353 129 R C -0.644 175.627 176.300 -0.049 0.000 1.214 129 R CA 1.358 57.427 56.100 -0.052 0.000 1.059 129 R CB -2.790 27.485 30.300 -0.042 0.000 1.512 129 R HN 0.516 nan 8.270 nan 0.000 0.566 130 A N 0.948 123.725 122.820 -0.071 0.000 2.302 130 A HA 0.597 4.917 4.320 -0.000 0.000 0.285 130 A C 0.106 177.696 177.584 0.010 0.000 1.105 130 A CA 0.343 52.352 52.037 -0.046 0.000 0.816 130 A CB 1.443 20.355 19.000 -0.146 0.000 1.067 130 A HN 0.495 nan 8.150 nan 0.000 0.489 131 S N -0.169 115.566 115.700 0.058 0.000 2.568 131 S HA 0.621 5.090 4.470 -0.000 0.000 0.302 131 S C -0.888 173.767 174.600 0.091 0.000 1.082 131 S CA -0.200 58.033 58.200 0.055 0.000 1.009 131 S CB 1.395 64.606 63.200 0.018 0.000 1.069 131 S HN 1.939 nan 8.310 nan 0.000 0.500 132 V N 3.189 123.148 119.914 0.074 0.000 2.483 132 V HA 0.642 4.762 4.120 -0.000 0.000 0.297 132 V C -1.001 175.117 176.094 0.040 0.000 1.027 132 V CA -0.560 61.763 62.300 0.037 0.000 0.855 132 V CB 1.474 33.307 31.823 0.017 0.000 0.995 132 V HN 0.946 nan 8.190 nan 0.000 0.424 133 E N 6.086 126.287 120.200 0.002 0.000 1.893 133 E HA 0.275 4.625 4.350 -0.000 0.000 0.269 133 E C -0.722 175.903 176.600 0.042 0.000 1.129 133 E CA -0.024 56.383 56.400 0.012 0.000 0.904 133 E CB 0.652 30.332 29.700 -0.033 0.000 1.077 133 E HN 0.695 nan 8.360 nan 0.000 0.407 134 F N 3.137 123.052 119.950 -0.059 0.000 2.420 134 F HA 0.336 4.862 4.527 -0.000 0.000 0.352 134 F C 0.044 175.819 175.800 -0.042 0.000 1.108 134 F CA -0.469 57.496 58.000 -0.059 0.000 1.162 134 F CB 0.473 39.455 39.000 -0.029 0.000 1.118 134 F HN 0.166 nan 8.300 nan 0.000 0.510 135 R N 6.380 126.389 120.500 -0.818 0.000 2.538 135 R HA 0.201 4.541 4.340 -0.000 0.000 0.292 135 R C -1.153 174.647 176.300 -0.834 0.000 1.008 135 R CA -0.708 54.950 56.100 -0.737 0.000 0.896 135 R CB 1.576 31.681 30.300 -0.324 0.000 1.187 135 R HN 0.830 nan 8.270 nan 0.000 0.440 136 E N 3.678 123.460 120.200 -0.698 0.000 2.231 136 E HA 0.357 4.707 4.350 -0.000 0.000 0.277 136 E C -1.110 175.410 176.600 -0.132 0.000 0.999 136 E CA -0.626 55.578 56.400 -0.327 0.000 0.827 136 E CB 2.112 31.726 29.700 -0.144 0.000 1.101 136 E HN 0.387 nan 8.360 nan 0.000 0.393 137 D N 1.123 121.513 120.400 -0.017 0.000 2.639 137 D HA 0.168 4.808 4.640 -0.000 0.000 0.271 137 D C -0.766 175.618 176.300 0.140 0.000 1.254 137 D CA -0.273 53.749 54.000 0.037 0.000 0.810 137 D CB 2.207 43.015 40.800 0.013 0.000 1.351 137 D HN 0.613 nan 8.370 nan 0.000 0.427 138 T N -1.502 113.110 114.554 0.097 0.000 2.748 138 T HA 0.084 4.434 4.350 -0.000 0.000 0.304 138 T C 1.300 176.081 174.700 0.134 0.000 1.041 138 T CA 0.045 62.192 62.100 0.078 0.000 1.033 138 T CB 1.034 69.918 68.868 0.027 0.000 0.995 138 T HN 0.479 nan 8.240 nan 0.000 0.536 139 Q N 0.693 120.505 119.800 0.021 0.000 2.014 139 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 139 Q C 1.915 178.011 176.000 0.160 0.000 0.993 139 Q CA 2.206 58.050 55.803 0.070 0.000 0.850 139 Q CB -0.246 28.433 28.738 -0.099 0.000 0.916 139 Q HN 0.742 nan 8.270 nan 0.000 0.417 140 N N -0.055 118.694 118.700 0.081 0.000 2.216 140 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 140 N C 1.685 177.258 175.510 0.105 0.000 1.017 140 N CA 1.174 54.272 53.050 0.081 0.000 0.861 140 N CB -0.153 38.358 38.487 0.040 0.000 0.986 140 N HN 0.239 nan 8.380 nan 0.000 0.428 141 R N 0.024 120.579 120.500 0.093 0.000 2.092 141 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 141 R C 1.895 178.254 176.300 0.098 0.000 1.119 141 R CA 0.480 56.626 56.100 0.077 0.000 0.970 141 R CB -0.442 29.888 30.300 0.050 0.000 0.864 141 R HN 0.091 nan 8.270 nan 0.000 0.440 142 L N 1.394 122.702 121.223 0.142 0.000 2.013 142 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 142 L C 2.511 179.514 176.870 0.222 0.000 1.073 142 L CA 1.820 56.754 54.840 0.157 0.000 0.753 142 L CB -0.478 41.719 42.059 0.231 0.000 0.890 142 L HN 0.065 nan 8.230 nan 0.000 0.432 143 R N -1.494 119.211 120.500 0.342 0.000 2.080 143 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 143 R C 2.096 178.584 176.300 0.315 0.000 1.137 143 R CA 2.179 58.573 56.100 0.491 0.000 0.943 143 R CB -0.581 29.913 30.300 0.323 0.000 0.846 143 R HN 0.372 nan 8.270 nan 0.000 0.431 144 T N 1.012 115.679 114.554 0.188 0.000 2.684 144 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 144 T C 1.825 176.575 174.700 0.083 0.000 1.036 144 T CA 1.838 64.009 62.100 0.120 0.000 1.148 144 T CB -0.230 68.685 68.868 0.079 0.000 0.863 144 T HN 0.430 nan 8.240 nan 0.000 0.436 145 Q N 0.068 119.906 119.800 0.064 0.000 2.061 145 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 145 Q C 2.345 178.347 176.000 0.003 0.000 0.984 145 Q CA 1.235 57.049 55.803 0.019 0.000 0.846 145 Q CB -0.357 28.379 28.738 -0.004 0.000 0.902 145 Q HN 0.321 nan 8.270 nan 0.000 0.421 146 L N 1.230 122.462 121.223 0.016 0.000 2.083 146 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 146 L C 2.321 179.215 176.870 0.039 0.000 1.083 146 L CA 1.915 56.733 54.840 -0.037 0.000 0.752 146 L CB -0.343 41.598 42.059 -0.196 0.000 0.899 146 L HN 0.297 nan 8.230 nan 0.000 0.433 147 E N -1.509 118.774 120.200 0.138 0.000 2.208 147 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 147 E C 1.813 178.396 176.600 -0.028 0.000 0.988 147 E CA 0.993 57.456 56.400 0.105 0.000 0.828 147 E CB -0.513 29.308 29.700 0.201 0.000 0.763 147 E HN 0.460 nan 8.360 nan 0.000 0.478 148 G N -0.008 108.788 108.800 -0.006 0.000 2.985 148 G HA2 0.222 4.182 3.960 -0.000 0.000 0.209 148 G HA3 0.222 4.182 3.960 -0.000 0.000 0.209 148 G C 1.131 176.005 174.900 -0.042 0.000 1.165 148 G CA 0.083 45.168 45.100 -0.025 0.000 0.776 148 G HN 0.556 nan 8.290 nan 0.000 0.541 149 G N 0.383 109.153 108.800 -0.051 0.000 2.179 149 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 149 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 149 G C 0.988 175.856 174.900 -0.054 0.000 0.977 149 G CA 0.691 45.758 45.100 -0.055 0.000 0.641 149 G HN 0.545 nan 8.290 nan 0.000 0.533 150 E N -0.460 119.712 120.200 -0.048 0.000 2.150 150 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 150 E C 1.183 177.740 176.600 -0.072 0.000 0.985 150 E CA 0.586 56.955 56.400 -0.052 0.000 0.814 150 E CB 0.163 29.839 29.700 -0.039 0.000 0.752 150 E HN 0.573 nan 8.360 nan 0.000 0.466 151 L N 1.238 122.410 121.223 -0.084 0.000 2.331 151 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 151 L C 0.615 177.412 176.870 -0.121 0.000 1.022 151 L CA -0.658 54.111 54.840 -0.118 0.000 0.812 151 L CB 1.461 43.436 42.059 -0.140 0.000 1.257 151 L HN -0.151 nan 8.230 nan 0.000 0.435 152 D N 0.526 120.837 120.400 -0.148 0.000 2.262 152 D HA 0.122 4.762 4.640 -0.000 0.000 0.212 152 D C 0.034 176.256 176.300 -0.131 0.000 0.964 152 D CA 1.022 54.940 54.000 -0.137 0.000 0.875 152 D CB 0.968 41.665 40.800 -0.171 0.000 0.996 152 D HN 0.100 nan 8.370 nan 0.000 0.497 153 V N -0.051 119.754 119.914 -0.182 0.000 3.012 153 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 153 V C -1.301 174.680 176.094 -0.187 0.000 1.166 153 V CA -1.020 61.194 62.300 -0.143 0.000 0.974 153 V CB 2.348 34.063 31.823 -0.179 0.000 1.040 153 V HN 0.116 nan 8.190 nan 0.000 0.428 154 A N 4.489 127.202 122.820 -0.179 0.000 2.393 154 A HA 0.868 5.188 4.320 -0.000 0.000 0.306 154 A C -1.155 176.352 177.584 -0.129 0.000 1.050 154 A CA -0.527 51.383 52.037 -0.213 0.000 0.724 154 A CB 1.199 19.980 19.000 -0.365 0.000 1.248 154 A HN 0.580 nan 8.150 nan 0.000 0.424 155 I N 3.602 124.099 120.570 -0.121 0.000 2.304 155 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 155 I C 0.059 176.002 176.117 -0.290 0.000 1.018 155 I CA -0.222 61.009 61.300 -0.115 0.000 1.260 155 I CB 0.158 38.139 38.000 -0.031 0.000 1.390 155 I HN 0.553 nan 8.210 nan 0.000 0.475 156 V N 4.005 123.759 119.914 -0.267 0.000 3.147 156 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 156 V C -1.025 174.986 176.094 -0.138 0.000 1.209 156 V CA -1.116 60.944 62.300 -0.398 0.000 1.023 156 V CB 1.813 33.415 31.823 -0.368 0.000 1.059 156 V HN 0.413 nan 8.190 nan 0.000 0.435 157 Y N 0.731 121.135 120.300 0.173 0.000 2.526 157 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 157 Y C 1.025 177.004 175.900 0.131 0.000 1.156 157 Y CA 0.266 58.455 58.100 0.148 0.000 1.419 157 Y CB 0.227 38.783 38.460 0.161 0.000 1.250 157 Y HN 0.858 nan 8.280 nan 0.000 0.540 158 D N 4.533 125.066 120.400 0.221 0.000 2.671 158 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 158 D C -1.202 175.164 176.300 0.110 0.000 1.102 158 D CA 0.329 54.411 54.000 0.137 0.000 1.044 158 D CB -0.859 39.993 40.800 0.087 0.000 1.113 158 D HN 0.430 nan 8.370 nan 0.000 0.480 159 L N 1.767 123.075 121.223 0.141 0.000 2.381 159 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 159 L C 0.116 177.018 176.870 0.053 0.000 0.988 159 L CA -0.911 53.975 54.840 0.077 0.000 0.824 159 L CB 1.978 44.071 42.059 0.056 0.000 1.263 159 L HN -0.047 nan 8.230 nan 0.000 0.410 160 D N 1.913 122.311 120.400 -0.003 0.000 2.837 160 D HA -0.171 4.468 4.640 -0.000 0.000 0.230 160 D C -0.280 175.945 176.300 -0.125 0.000 1.152 160 D CA 0.967 54.936 54.000 -0.052 0.000 0.736 160 D CB -0.953 39.824 40.800 -0.038 0.000 1.084 160 D HN 0.302 nan 8.370 nan 0.000 0.429 161 L N -0.008 121.120 121.223 -0.159 0.000 2.418 161 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 161 L C 1.394 177.994 176.870 -0.451 0.000 1.143 161 L CA -0.365 54.245 54.840 -0.384 0.000 0.809 161 L CB 1.048 42.939 42.059 -0.280 0.000 1.124 161 L HN -0.035 nan 8.230 nan 0.000 0.456 162 S N 1.739 116.984 115.700 -0.759 0.000 2.552 162 S HA 0.075 4.545 4.470 -0.000 0.000 0.289 162 S C -1.528 172.824 174.600 -0.413 0.000 1.304 162 S CA -0.942 56.904 58.200 -0.590 0.000 1.063 162 S CB 0.608 63.347 63.200 -0.769 0.000 0.848 162 S HN 0.410 nan 8.310 nan 0.000 0.499 163 P HA 0.049 nan 4.420 nan 0.000 0.234 163 P C 0.262 177.483 177.300 -0.131 0.000 1.167 163 P CA 0.628 63.638 63.100 -0.149 0.000 0.763 163 P CB 0.061 31.699 31.700 -0.104 0.000 0.835 164 E N -1.964 118.139 120.200 -0.161 0.000 2.494 164 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 164 E C -0.308 176.223 176.600 -0.115 0.000 1.074 164 E CA -0.003 56.296 56.400 -0.168 0.000 0.867 164 E CB -0.081 29.475 29.700 -0.239 0.000 0.924 164 E HN 0.245 nan 8.360 nan 0.000 0.502 165 W N 1.618 122.706 121.300 -0.353 0.000 2.433 165 W HA 0.304 4.964 4.660 -0.000 0.000 0.315 165 W C 0.123 176.363 176.519 -0.464 0.000 1.087 165 W CA -1.304 55.802 57.345 -0.398 0.000 1.205 165 W CB 0.742 30.039 29.460 -0.272 0.000 1.288 165 W HN -0.132 nan 8.180 nan 0.000 0.504 166 Q N 2.185 121.634 119.800 -0.585 0.000 2.304 166 Q HA 0.323 4.663 4.340 -0.000 0.000 0.260 166 Q C 0.395 175.890 176.000 -0.842 0.000 0.965 166 Q CA 0.157 55.425 55.803 -0.891 0.000 0.898 166 Q CB 1.038 28.778 28.738 -1.663 0.000 1.196 166 Q HN 0.520 nan 8.270 nan 0.000 0.402 167 T N -1.848 112.444 114.554 -0.437 0.000 2.876 167 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 167 T C -0.414 174.255 174.700 -0.051 0.000 1.014 167 T CA -0.776 61.216 62.100 -0.179 0.000 0.986 167 T CB 1.423 70.269 68.868 -0.036 0.000 1.021 167 T HN 0.209 nan 8.240 nan 0.000 0.458 168 V N 3.368 123.331 119.914 0.081 0.000 2.483 168 V HA 0.513 4.633 4.120 -0.000 0.000 0.297 168 V C -2.629 173.511 176.094 0.077 0.000 1.027 168 V CA -2.258 60.109 62.300 0.111 0.000 0.855 168 V CB 1.607 33.548 31.823 0.196 0.000 0.995 168 V HN 0.794 nan 8.190 nan 0.000 0.424 169 P HA 0.343 nan 4.420 nan 0.000 0.276 169 P C -0.734 176.583 177.300 0.028 0.000 1.230 169 P CA -0.265 62.860 63.100 0.040 0.000 0.776 169 P CB 0.829 32.550 31.700 0.035 0.000 0.888 173 R N 2.828 123.372 120.500 0.073 0.000 2.599 173 R HA 0.418 4.758 4.340 -0.000 0.000 0.295 173 R C -0.612 175.727 176.300 0.065 0.000 0.963 173 R CA -0.751 55.395 56.100 0.077 0.000 0.883 173 R CB 1.935 32.300 30.300 0.108 0.000 1.171 173 R HN 0.678 nan 8.270 nan 0.000 0.450 174 E N 4.425 124.665 120.200 0.067 0.000 2.259 174 E HA 0.199 4.549 4.350 -0.000 0.000 0.281 174 E C -1.768 174.886 176.600 0.089 0.000 1.037 174 E CA -1.633 54.811 56.400 0.073 0.000 0.854 174 E CB 0.948 30.686 29.700 0.063 0.000 1.051 174 E HN 0.258 nan 8.360 nan 0.000 0.409 178 V N 5.130 125.101 119.914 0.094 0.000 2.555 178 V HA 0.950 5.070 4.120 -0.000 0.000 0.302 178 V C -1.636 174.482 176.094 0.040 0.000 1.038 178 V CA -0.429 61.896 62.300 0.041 0.000 0.887 178 V CB 1.746 33.575 31.823 0.011 0.000 0.991 178 V HN 0.676 nan 8.190 nan 0.000 0.434 179 L N 4.830 126.047 121.223 -0.010 0.000 2.388 179 L HA 0.856 5.196 4.340 -0.000 0.000 0.264 179 L C 0.842 177.723 176.870 0.019 0.000 0.998 179 L CA 0.265 55.069 54.840 -0.059 0.000 0.817 179 L CB 1.678 43.635 42.059 -0.170 0.000 1.338 179 L HN 0.988 nan 8.230 nan 0.000 0.414 180 G N 0.571 109.416 108.800 0.075 0.000 2.594 180 G HA2 0.384 4.344 3.960 -0.000 0.000 0.243 180 G HA3 0.384 4.344 3.960 -0.000 0.000 0.243 180 G C 0.887 175.840 174.900 0.088 0.000 1.229 180 G CA 0.202 45.357 45.100 0.091 0.000 0.843 180 G HN 0.909 nan 8.290 nan 0.000 0.578 181 A N 0.178 123.036 122.820 0.064 0.000 2.024 181 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 181 A C 1.805 179.423 177.584 0.057 0.000 1.164 181 A CA 1.744 53.813 52.037 0.052 0.000 0.643 181 A CB -0.113 18.910 19.000 0.039 0.000 0.806 181 A HN 0.684 nan 8.150 nan 0.000 0.451 182 E N -1.618 118.622 120.200 0.067 0.000 2.548 182 E HA 0.118 4.468 4.350 -0.000 0.000 0.206 182 E C -0.287 176.344 176.600 0.052 0.000 1.005 182 E CA -0.358 56.071 56.400 0.048 0.000 0.951 182 E CB 0.089 29.806 29.700 0.029 0.000 1.035 182 E HN 0.761 nan 8.360 nan 0.000 0.470 183 H N 1.462 120.529 119.070 -0.005 0.000 2.928 183 H HA 0.004 4.560 4.556 -0.000 0.000 0.338 183 H C -1.301 173.994 175.328 -0.055 0.000 1.047 183 H CA -1.225 54.806 56.048 -0.028 0.000 1.435 183 H CB 1.022 30.761 29.762 -0.038 0.000 1.428 183 H HN -0.056 nan 8.280 nan 0.000 0.590 184 P HA -0.201 nan 4.420 nan 0.000 0.220 184 P C 0.775 178.072 177.300 -0.004 0.000 1.144 184 P CA 0.876 63.898 63.100 -0.129 0.000 0.800 184 P CB 0.362 31.950 31.700 -0.188 0.000 0.772 185 L N -1.456 119.866 121.223 0.165 0.000 2.585 185 L HA 0.271 4.611 4.340 -0.000 0.000 0.226 185 L C 2.347 179.238 176.870 0.035 0.000 1.113 185 L CA 0.262 55.147 54.840 0.074 0.000 0.876 185 L CB -1.498 40.557 42.059 -0.006 0.000 1.072 185 L HN -0.115 nan 8.230 nan 0.000 0.468 186 A N -0.649 122.216 122.820 0.076 0.000 2.066 186 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 186 A C 2.211 179.805 177.584 0.017 0.000 1.157 186 A CA 1.240 53.296 52.037 0.031 0.000 0.670 186 A CB -0.616 18.419 19.000 0.059 0.000 0.804 186 A HN 0.380 nan 8.150 nan 0.000 0.453 187 G N -0.657 108.153 108.800 0.017 0.000 2.603 187 G HA2 0.281 4.241 3.960 -0.000 0.000 0.214 187 G HA3 0.281 4.241 3.960 -0.000 0.000 0.214 187 G C 0.451 175.351 174.900 -0.000 0.000 1.140 187 G CA 0.683 45.788 45.100 0.008 0.000 0.800 187 G HN 0.309 nan 8.290 nan 0.000 0.533 188 V N 2.769 122.679 119.914 -0.006 0.000 2.432 188 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 188 V C -0.632 175.454 176.094 -0.014 0.000 1.046 188 V CA -1.456 60.837 62.300 -0.012 0.000 0.945 188 V CB 0.877 32.688 31.823 -0.019 0.000 0.992 188 V HN 0.169 nan 8.190 nan 0.000 0.471 189 D N 3.121 123.514 120.400 -0.011 0.000 2.357 189 D HA 0.546 5.186 4.640 -0.000 0.000 0.242 189 D C 0.792 177.084 176.300 -0.013 0.000 1.153 189 D CA 0.871 54.866 54.000 -0.009 0.000 0.918 189 D CB 0.763 41.560 40.800 -0.005 0.000 1.181 189 D HN 1.109 nan 8.370 nan 0.000 0.435 190 G N 0.128 108.922 108.800 -0.010 0.000 2.725 190 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 190 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 190 G C -2.699 172.190 174.900 -0.017 0.000 1.357 190 G CA -0.707 44.386 45.100 -0.011 0.000 0.866 190 G HN 0.636 nan 8.290 nan 0.000 0.548 191 P HA 0.451 nan 4.420 nan 0.000 0.272 191 P C 0.344 177.618 177.300 -0.043 0.000 1.230 191 P CA 0.296 63.382 63.100 -0.024 0.000 0.788 191 P CB 1.242 32.932 31.700 -0.016 0.000 0.949 192 V N 0.868 120.746 119.914 -0.060 0.000 2.539 192 V HA 0.455 4.574 4.120 -0.000 0.000 0.292 192 V C 0.177 176.213 176.094 -0.096 0.000 1.045 192 V CA -1.032 61.211 62.300 -0.094 0.000 0.945 192 V CB 1.099 32.836 31.823 -0.144 0.000 0.993 192 V HN 0.507 nan 8.190 nan 0.000 0.464 193 R N 3.720 124.155 120.500 -0.109 0.000 2.267 193 R HA 0.328 4.668 4.340 -0.000 0.000 0.319 193 R C 0.661 176.844 176.300 -0.194 0.000 1.067 193 R CA -0.634 55.398 56.100 -0.114 0.000 0.936 193 R CB 1.097 31.340 30.300 -0.095 0.000 1.006 193 R HN 0.893 nan 8.270 nan 0.000 0.452 194 L N 4.874 125.989 121.223 -0.180 0.000 2.042 194 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 194 L C 2.112 178.593 176.870 -0.648 0.000 1.076 194 L CA 2.278 56.949 54.840 -0.282 0.000 0.749 194 L CB -0.733 41.351 42.059 0.042 0.000 0.893 194 L HN 0.914 nan 8.230 nan 0.000 0.432 195 A N -1.021 121.484 122.820 -0.524 0.000 2.032 195 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 195 A C 1.844 179.137 177.584 -0.485 0.000 1.165 195 A CA 1.869 53.529 52.037 -0.628 0.000 0.645 195 A CB -0.679 18.166 19.000 -0.258 0.000 0.807 195 A HN 0.474 nan 8.150 nan 0.000 0.453 196 D N -0.447 119.745 120.400 -0.347 0.000 2.350 196 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 196 D C 1.439 177.622 176.300 -0.195 0.000 0.968 196 D CA 0.696 54.563 54.000 -0.221 0.000 0.894 196 D CB -0.105 40.598 40.800 -0.161 0.000 0.909 196 D HN 0.507 nan 8.370 nan 0.000 0.520 197 L N -0.096 120.877 121.223 -0.416 0.000 2.585 197 L HA 0.218 4.557 4.340 -0.000 0.000 0.226 197 L C 2.231 178.977 176.870 -0.208 0.000 1.113 197 L CA -0.010 54.583 54.840 -0.412 0.000 0.876 197 L CB 0.003 41.385 42.059 -1.127 0.000 1.072 197 L HN -0.092 nan 8.230 nan 0.000 0.468 198 A N 0.394 122.961 122.820 -0.420 0.000 1.986 198 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 198 A C 2.006 179.656 177.584 0.109 0.000 1.171 198 A CA 1.638 53.535 52.037 -0.233 0.000 0.640 198 A CB -0.146 18.683 19.000 -0.285 0.000 0.811 198 A HN 0.373 nan 8.150 nan 0.000 0.451 199 E N -0.390 119.813 120.200 0.005 0.000 2.476 199 E HA 0.072 4.422 4.350 -0.000 0.000 0.199 199 E C -0.281 176.284 176.600 -0.059 0.000 1.021 199 E CA -0.094 56.285 56.400 -0.035 0.000 0.907 199 E CB -0.145 29.471 29.700 -0.140 0.000 0.974 199 E HN 0.712 nan 8.360 nan 0.000 0.489 200 H N 2.483 121.668 119.070 0.192 0.000 2.610 200 H HA 0.174 4.730 4.556 -0.000 0.000 0.336 200 H C -1.799 173.815 175.328 0.476 0.000 1.087 200 H CA -1.494 54.739 56.048 0.308 0.000 1.405 200 H CB 0.639 30.607 29.762 0.343 0.000 1.460 200 H HN -0.008 nan 8.280 nan 0.000 0.538 204 L N 5.574 126.677 121.223 -0.200 0.000 2.265 204 L HA 0.668 5.008 4.340 -0.000 0.000 0.288 204 L C -0.383 176.391 176.870 -0.160 0.000 1.058 204 L CA -0.229 54.492 54.840 -0.197 0.000 0.809 204 L CB 1.270 43.231 42.059 -0.164 0.000 1.179 204 L HN 0.680 nan 8.230 nan 0.000 0.429 205 L N 5.428 126.560 121.223 -0.153 0.000 2.342 205 L HA 0.308 4.648 4.340 -0.000 0.000 0.285 205 L C -0.475 176.350 176.870 -0.074 0.000 1.095 205 L CA 0.424 55.196 54.840 -0.114 0.000 0.843 205 L CB 0.094 42.095 42.059 -0.098 0.000 1.201 205 L HN 0.608 nan 8.230 nan 0.000 0.445 206 D N 5.247 125.605 120.400 -0.070 0.000 2.499 206 D HA 0.523 5.163 4.640 -0.000 0.000 0.225 206 D C -0.883 175.393 176.300 -0.040 0.000 1.124 206 D CA -0.008 53.958 54.000 -0.056 0.000 0.938 206 D CB 0.743 41.508 40.800 -0.059 0.000 1.014 206 D HN 0.622 nan 8.370 nan 0.000 0.517 207 A N 4.264 127.064 122.820 -0.033 0.000 2.855 207 A HA 0.473 4.793 4.320 -0.000 0.000 0.313 207 A C -2.665 174.874 177.584 -0.075 0.000 1.173 207 A CA -1.271 50.747 52.037 -0.031 0.000 0.753 207 A CB 0.856 19.871 19.000 0.025 0.000 1.200 207 A HN 0.242 nan 8.150 nan 0.000 0.442 208 P HA 0.059 nan 4.420 nan 0.000 0.263 208 P C -1.909 175.225 177.300 -0.277 0.000 1.175 208 P CA -0.465 62.553 63.100 -0.137 0.000 0.761 208 P CB 0.557 32.190 31.700 -0.111 0.000 0.794 209 P HA 0.037 nan 4.420 nan 0.000 0.257 209 P C 0.511 177.769 177.300 -0.070 0.000 1.281 209 P CA 0.482 63.523 63.100 -0.098 0.000 0.826 209 P CB 0.173 31.857 31.700 -0.027 0.000 1.237 210 S N -0.391 115.256 115.700 -0.089 0.000 2.428 210 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 210 S C 1.740 176.331 174.600 -0.015 0.000 1.014 210 S CA 1.499 59.651 58.200 -0.080 0.000 0.957 210 S CB -0.879 62.277 63.200 -0.074 0.000 0.784 210 S HN 0.324 nan 8.310 nan 0.000 0.499 211 T N 3.182 117.715 114.554 -0.035 0.000 2.614 211 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 211 T C 1.649 176.324 174.700 -0.042 0.000 1.055 211 T CA 1.441 63.515 62.100 -0.043 0.000 1.162 211 T CB -0.659 68.177 68.868 -0.053 0.000 0.863 211 T HN 0.292 nan 8.240 nan 0.000 0.414 212 N N 0.672 119.351 118.700 -0.034 0.000 2.192 212 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 212 N C 1.629 177.126 175.510 -0.022 0.000 1.013 212 N CA 1.094 54.125 53.050 -0.032 0.000 0.863 212 N CB -0.593 37.881 38.487 -0.023 0.000 0.990 212 N HN 0.595 nan 8.380 nan 0.000 0.430 213 H N 0.247 119.273 119.070 -0.073 0.000 2.333 213 H HA 0.177 4.733 4.556 -0.000 0.000 0.302 213 H C 0.807 176.102 175.328 -0.054 0.000 1.075 213 H CA 0.931 56.939 56.048 -0.068 0.000 1.348 213 H CB -0.145 29.560 29.762 -0.095 0.000 1.393 213 H HN 0.139 nan 8.280 nan 0.000 0.509 217 V N 1.221 120.994 119.914 -0.236 0.000 2.295 217 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 217 V C 2.506 178.561 176.094 -0.065 0.000 1.049 217 V CA 2.032 64.240 62.300 -0.153 0.000 1.024 217 V CB -0.545 31.172 31.823 -0.176 0.000 0.648 217 V HN 0.337 nan 8.190 nan 0.000 0.447 218 C N -0.530 118.701 119.300 -0.116 0.000 2.436 218 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 218 C C 2.902 177.753 174.990 -0.232 0.000 1.241 218 C CA 1.000 59.861 59.018 -0.262 0.000 1.721 218 C CB -1.158 26.267 27.740 -0.525 0.000 2.043 218 C HN 0.484 nan 8.230 nan 0.000 0.472 219 R N 0.568 120.959 120.500 -0.182 0.000 2.119 219 R HA -0.211 4.128 4.340 -0.000 0.000 0.246 219 R C 2.123 178.397 176.300 -0.043 0.000 1.146 219 R CA 2.060 58.094 56.100 -0.109 0.000 0.962 219 R CB -0.367 29.878 30.300 -0.092 0.000 0.863 219 R HN 0.532 nan 8.270 nan 0.000 0.442 220 E N -0.007 120.174 120.200 -0.033 0.000 2.208 220 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 220 E C 1.286 177.909 176.600 0.038 0.000 0.988 220 E CA 1.278 57.677 56.400 -0.001 0.000 0.828 220 E CB 0.074 29.767 29.700 -0.011 0.000 0.763 220 E HN 0.370 nan 8.360 nan 0.000 0.478 221 A N -0.390 122.480 122.820 0.083 0.000 2.218 221 A HA 0.395 4.715 4.320 -0.000 0.000 0.209 221 A C 1.469 179.185 177.584 0.221 0.000 1.168 221 A CA 0.609 52.744 52.037 0.163 0.000 0.804 221 A CB -0.467 18.702 19.000 0.282 0.000 0.834 221 A HN 0.429 nan 8.150 nan 0.000 0.482 222 G N -0.692 108.208 108.800 0.167 0.000 2.341 222 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.278 222 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.278 222 G C -0.246 174.810 174.900 0.259 0.000 1.111 222 G CA 0.294 45.478 45.100 0.140 0.000 0.982 222 G HN 1.834 nan 8.290 nan 0.000 0.502 223 F N -2.177 117.779 119.950 0.010 0.000 2.703 223 F HA 0.808 5.335 4.527 -0.000 0.000 0.308 223 F C -0.589 175.233 175.800 0.036 0.000 1.126 223 F CA -1.694 56.319 58.000 0.022 0.000 0.959 223 F CB 0.741 39.756 39.000 0.026 0.000 1.297 223 F HN 0.903 nan 8.300 nan 0.000 0.441 224 A N 3.589 126.346 122.820 -0.105 0.000 2.260 224 A HA 0.795 5.115 4.320 -0.000 0.000 0.314 224 A C -2.698 174.860 177.584 -0.043 0.000 1.257 224 A CA -1.733 50.185 52.037 -0.198 0.000 0.871 224 A CB -0.069 18.896 19.000 -0.057 0.000 1.166 224 A HN 0.571 nan 8.150 nan 0.000 0.522 225 P HA 0.158 nan 4.420 nan 0.000 0.271 225 P C -0.739 176.646 177.300 0.142 0.000 1.218 225 P CA -0.119 63.108 63.100 0.212 0.000 0.780 225 P CB 0.531 32.313 31.700 0.137 0.000 0.901 226 R N 1.463 122.088 120.500 0.207 0.000 2.248 226 R HA 0.274 4.614 4.340 -0.000 0.000 0.337 226 R C -0.022 176.292 176.300 0.023 0.000 1.106 226 R CA -0.682 55.475 56.100 0.094 0.000 0.959 226 R CB 0.405 30.771 30.300 0.109 0.000 1.075 226 R HN 0.337 nan 8.270 nan 0.000 0.480 227 V N 2.672 122.561 119.914 -0.042 0.000 2.408 227 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 227 V C 0.845 176.862 176.094 -0.129 0.000 1.047 227 V CA 0.240 62.479 62.300 -0.101 0.000 0.937 227 V CB 1.003 32.752 31.823 -0.123 0.000 0.999 227 V HN 0.865 nan 8.190 nan 0.000 0.472 228 A N 5.674 128.391 122.820 -0.171 0.000 1.997 228 A HA 0.422 4.742 4.320 -0.000 0.000 0.212 228 A C 0.376 177.600 177.584 -0.599 0.000 1.178 228 A CA 0.613 52.435 52.037 -0.358 0.000 0.698 228 A CB 0.079 18.889 19.000 -0.316 0.000 0.842 228 A HN 0.878 nan 8.150 nan 0.000 0.458 229 Y N -1.935 118.360 120.300 -0.009 0.000 2.544 229 Y HA 0.671 5.221 4.550 -0.000 0.000 0.342 229 Y C -0.065 175.781 175.900 -0.090 0.000 1.062 229 Y CA -0.956 57.147 58.100 0.005 0.000 1.023 229 Y CB 1.528 40.075 38.460 0.145 0.000 1.308 229 Y HN 0.152 nan 8.280 nan 0.000 0.457 230 R N 0.513 121.045 120.500 0.053 0.000 2.744 230 R HA 0.811 5.151 4.340 -0.000 0.000 0.279 230 R C -1.455 174.780 176.300 -0.107 0.000 0.977 230 R CA -0.598 55.470 56.100 -0.053 0.000 0.906 230 R CB 2.292 32.567 30.300 -0.041 0.000 1.197 230 R HN 0.779 nan 8.270 nan 0.000 0.463 231 T N 0.508 114.975 114.554 -0.145 0.000 2.889 231 T HA 0.445 4.795 4.350 -0.000 0.000 0.315 231 T C -0.182 174.455 174.700 -0.105 0.000 1.291 231 T CA 0.043 62.048 62.100 -0.158 0.000 1.028 231 T CB 1.680 70.375 68.868 -0.289 0.000 1.235 231 T HN 0.615 nan 8.240 nan 0.000 0.491 232 A N 2.980 125.759 122.820 -0.068 0.000 2.178 232 A HA 0.284 4.604 4.320 -0.000 0.000 0.211 232 A C 0.875 178.461 177.584 0.004 0.000 1.157 232 A CA 0.296 52.317 52.037 -0.027 0.000 0.780 232 A CB -0.449 18.543 19.000 -0.013 0.000 0.828 232 A HN 0.643 nan 8.150 nan 0.000 0.476 233 N N -0.754 117.931 118.700 -0.026 0.000 2.422 233 N HA 0.304 5.044 4.740 -0.000 0.000 0.266 233 N C 0.210 175.733 175.510 0.022 0.000 1.007 233 N CA -0.717 52.340 53.050 0.012 0.000 0.941 233 N CB 0.208 38.679 38.487 -0.027 0.000 1.115 233 N HN 0.130 nan 8.380 nan 0.000 0.492 234 F N 2.924 122.836 119.950 -0.064 0.000 2.091 234 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 234 F C 2.044 177.773 175.800 -0.118 0.000 1.103 234 F CA 1.742 59.703 58.000 -0.064 0.000 1.228 234 F CB 0.175 39.163 39.000 -0.020 0.000 0.984 234 F HN 0.631 nan 8.300 nan 0.000 0.477 235 E N -0.494 119.718 120.200 0.022 0.000 2.152 235 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 235 E C 2.074 178.533 176.600 -0.235 0.000 0.983 235 E CA 1.712 57.981 56.400 -0.218 0.000 0.818 235 E CB -0.556 28.827 29.700 -0.529 0.000 0.758 235 E HN 0.343 nan 8.360 nan 0.000 0.467 236 T N 0.138 114.573 114.554 -0.199 0.000 2.708 236 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 236 T C 1.798 176.297 174.700 -0.334 0.000 1.037 236 T CA 1.601 63.553 62.100 -0.247 0.000 1.146 236 T CB -0.485 68.191 68.868 -0.319 0.000 0.865 236 T HN 0.339 nan 8.240 nan 0.000 0.435 237 A N 1.777 124.394 122.820 -0.339 0.000 1.877 237 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 237 A C 2.381 179.849 177.584 -0.192 0.000 1.186 237 A CA 1.444 53.299 52.037 -0.303 0.000 0.620 237 A CB -0.519 18.288 19.000 -0.321 0.000 0.822 237 A HN 0.411 nan 8.150 nan 0.000 0.443 238 R N -0.537 119.814 120.500 -0.248 0.000 2.083 238 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 238 R C 2.465 178.745 176.300 -0.033 0.000 1.137 238 R CA 1.371 57.376 56.100 -0.158 0.000 0.951 238 R CB -0.499 29.691 30.300 -0.183 0.000 0.851 238 R HN 0.520 nan 8.270 nan 0.000 0.434 239 A N 0.543 123.362 122.820 -0.003 0.000 1.930 239 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 239 A C 1.849 179.533 177.584 0.167 0.000 1.175 239 A CA 1.066 53.156 52.037 0.087 0.000 0.627 239 A CB -0.480 18.583 19.000 0.105 0.000 0.815 239 A HN 0.162 nan 8.150 nan 0.000 0.443 240 F N 0.007 119.893 119.950 -0.106 0.000 2.102 240 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 240 F C 2.539 178.301 175.800 -0.063 0.000 1.105 240 F CA 1.048 58.976 58.000 -0.119 0.000 1.239 240 F CB -0.945 37.955 39.000 -0.168 0.000 0.991 240 F HN 0.023 nan 8.300 nan 0.000 0.474 241 V N -0.016 119.984 119.914 0.143 0.000 2.255 241 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 241 V C 2.766 178.903 176.094 0.072 0.000 1.051 241 V CA 2.103 64.458 62.300 0.092 0.000 1.018 241 V CB -1.609 30.244 31.823 0.050 0.000 0.641 241 V HN 0.457 nan 8.190 nan 0.000 0.445 242 G N -0.334 108.497 108.800 0.052 0.000 2.503 242 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.221 242 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.221 242 G C 1.708 176.628 174.900 0.033 0.000 1.131 242 G CA 1.105 46.231 45.100 0.044 0.000 0.756 242 G HN 0.333 nan 8.290 nan 0.000 0.572 243 R N 0.382 120.889 120.500 0.012 0.000 2.153 243 R HA 0.137 4.477 4.340 -0.000 0.000 0.218 243 R C 1.764 178.058 176.300 -0.010 0.000 1.072 243 R CA 0.850 56.934 56.100 -0.027 0.000 0.990 243 R CB -0.534 29.699 30.300 -0.111 0.000 0.889 243 R HN 0.628 nan 8.270 nan 0.000 0.452 244 G N -0.545 108.271 108.800 0.026 0.000 2.148 244 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.157 244 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.157 244 G C 0.473 175.427 174.900 0.090 0.000 1.012 244 G CA 0.194 45.337 45.100 0.072 0.000 0.677 244 G HN 0.279 nan 8.290 nan 0.000 0.506 245 L N 0.011 121.274 121.223 0.067 0.000 2.509 245 L HA 0.514 4.854 4.340 -0.000 0.000 0.222 245 L C 1.543 178.573 176.870 0.266 0.000 1.123 245 L CA 1.075 55.995 54.840 0.133 0.000 0.856 245 L CB 0.073 42.075 42.059 -0.095 0.000 0.985 245 L HN 0.691 nan 8.230 nan 0.000 0.456 246 G N -1.401 107.535 108.800 0.227 0.000 2.336 246 G HA2 0.123 4.083 3.960 -0.000 0.000 0.286 246 G HA3 0.123 4.083 3.960 -0.000 0.000 0.286 246 G C -2.211 172.832 174.900 0.238 0.000 1.269 246 G CA -0.537 44.703 45.100 0.233 0.000 0.873 246 G HN 0.017 nan 8.290 nan 0.000 0.494 247 W N -0.434 120.920 121.300 0.091 0.000 2.655 247 W HA 0.843 5.503 4.660 -0.000 0.000 0.358 247 W C -0.679 175.845 176.519 0.007 0.000 1.100 247 W CA -0.565 56.767 57.345 -0.022 0.000 1.195 247 W CB 1.008 30.395 29.460 -0.122 0.000 1.403 247 W HN 0.849 nan 8.180 nan 0.000 0.589 248 T N 1.110 115.726 114.554 0.104 0.000 2.804 248 T HA 0.575 4.924 4.350 -0.000 0.000 0.290 248 T C -1.791 173.018 174.700 0.182 0.000 1.099 248 T CA -0.705 61.335 62.100 -0.099 0.000 1.011 248 T CB 1.757 70.522 68.868 -0.172 0.000 1.291 248 T HN 0.389 nan 8.240 nan 0.000 0.523 249 L N 3.287 124.548 121.223 0.064 0.000 2.376 249 L HA 0.665 5.004 4.340 -0.000 0.000 0.275 249 L C -1.470 175.429 176.870 0.048 0.000 0.987 249 L CA -0.611 54.311 54.840 0.137 0.000 0.828 249 L CB 1.036 43.209 42.059 0.191 0.000 1.249 249 L HN 0.667 nan 8.230 nan 0.000 0.409 250 L N 4.789 126.053 121.223 0.069 0.000 2.371 250 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 250 L C 0.618 177.582 176.870 0.158 0.000 1.006 250 L CA -0.611 54.283 54.840 0.091 0.000 0.818 250 L CB 2.757 44.828 42.059 0.020 0.000 1.354 250 L HN 0.518 nan 8.230 nan 0.000 0.415 251 L N 0.514 121.856 121.223 0.197 0.000 2.554 251 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 251 L C 0.033 177.031 176.870 0.212 0.000 1.104 251 L CA 0.454 55.373 54.840 0.131 0.000 0.866 251 L CB 0.264 42.279 42.059 -0.072 0.000 1.047 251 L HN 0.577 nan 8.230 nan 0.000 0.468 252 Q N 0.345 120.342 119.800 0.330 0.000 2.323 252 Q HA 0.354 4.694 4.340 -0.000 0.000 0.271 252 Q C -0.864 175.342 176.000 0.343 0.000 1.048 252 Q CA -0.394 55.571 55.803 0.269 0.000 0.792 252 Q CB 1.840 30.638 28.738 0.100 0.000 1.280 252 Q HN -0.055 nan 8.270 nan 0.000 0.441 253 R N 4.545 125.168 120.500 0.205 0.000 2.310 253 R HA 0.492 4.832 4.340 -0.000 0.000 0.316 253 R C -2.287 174.106 176.300 0.155 0.000 1.004 253 R CA -1.707 54.508 56.100 0.192 0.000 0.900 253 R CB 0.733 31.109 30.300 0.127 0.000 1.152 253 R HN 0.517 nan 8.270 nan 0.000 0.513 254 P HA 0.014 nan 4.420 nan 0.000 0.267 254 P C 0.254 177.615 177.300 0.101 0.000 1.201 254 P CA -0.281 62.903 63.100 0.139 0.000 0.775 254 P CB 0.696 32.502 31.700 0.178 0.000 0.854 255 R N 0.749 121.295 120.500 0.076 0.000 2.115 255 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 255 R C 0.191 176.526 176.300 0.058 0.000 1.100 255 R CA 0.763 56.898 56.100 0.058 0.000 0.980 255 R CB -0.414 29.911 30.300 0.042 0.000 0.875 255 R HN 0.307 nan 8.270 nan 0.000 0.445 256 V N 2.566 122.521 119.914 0.067 0.000 2.398 256 V HA 0.113 4.233 4.120 -0.000 0.000 0.286 256 V C -0.100 176.038 176.094 0.073 0.000 1.026 256 V CA -0.666 61.672 62.300 0.063 0.000 0.868 256 V CB 1.934 33.793 31.823 0.060 0.000 0.982 256 V HN 0.014 nan 8.190 nan 0.000 0.443 257 D N 3.842 124.278 120.400 0.061 0.000 3.032 257 D HA 0.236 4.876 4.640 -0.000 0.000 0.241 257 D C -0.292 176.045 176.300 0.060 0.000 1.196 257 D CA 0.479 54.515 54.000 0.060 0.000 0.927 257 D CB 0.617 41.446 40.800 0.048 0.000 1.129 257 D HN 0.236 nan 8.370 nan 0.000 0.458 258 V N 0.336 120.295 119.914 0.075 0.000 2.876 258 V HA 0.362 4.481 4.120 -0.000 0.000 0.312 258 V C 0.654 176.811 176.094 0.106 0.000 1.085 258 V CA -0.876 61.472 62.300 0.080 0.000 0.945 258 V CB 2.422 34.291 31.823 0.077 0.000 1.017 258 V HN 0.285 nan 8.190 nan 0.000 0.428 259 T N 0.076 114.693 114.554 0.106 0.000 2.849 259 T HA 0.356 4.706 4.350 -0.000 0.000 0.276 259 T C 0.949 175.797 174.700 0.246 0.000 0.971 259 T CA -0.169 62.007 62.100 0.126 0.000 0.949 259 T CB 0.619 69.535 68.868 0.080 0.000 1.093 259 T HN 0.503 nan 8.240 nan 0.000 0.545 260 Y N 0.088 120.422 120.300 0.056 0.000 2.483 260 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 260 Y C 2.532 178.455 175.900 0.038 0.000 1.143 260 Y CA 0.635 58.765 58.100 0.049 0.000 1.289 260 Y CB 0.035 38.529 38.460 0.056 0.000 0.983 260 Y HN 0.719 nan 8.280 nan 0.000 0.556 261 E N -0.905 119.411 120.200 0.193 0.000 2.478 261 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 261 E C 1.504 178.150 176.600 0.077 0.000 1.045 261 E CA 0.470 56.934 56.400 0.106 0.000 0.868 261 E CB 0.369 30.113 29.700 0.075 0.000 0.885 261 E HN 0.550 nan 8.360 nan 0.000 0.505 262 G N 1.349 110.203 108.800 0.091 0.000 2.159 262 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 262 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 262 G C 0.104 175.038 174.900 0.056 0.000 0.986 262 G CA -0.253 44.886 45.100 0.066 0.000 0.651 262 G HN 0.122 nan 8.290 nan 0.000 0.523 263 L N 1.844 123.102 121.223 0.060 0.000 2.325 263 L HA 0.495 4.835 4.340 -0.000 0.000 0.279 263 L C -1.649 175.250 176.870 0.048 0.000 1.054 263 L CA -2.200 52.668 54.840 0.047 0.000 0.804 263 L CB 1.429 43.512 42.059 0.039 0.000 1.200 263 L HN -0.043 nan 8.230 nan 0.000 0.436 264 P HA 0.199 nan 4.420 nan 0.000 0.278 264 P C -0.805 176.519 177.300 0.041 0.000 1.238 264 P CA -0.276 62.849 63.100 0.041 0.000 0.794 264 P CB 2.021 33.743 31.700 0.036 0.000 0.955 265 V N 2.787 122.724 119.914 0.040 0.000 2.815 265 V HA 0.342 4.462 4.120 -0.000 0.000 0.314 265 V C -0.206 175.906 176.094 0.030 0.000 1.064 265 V CA -0.850 61.471 62.300 0.034 0.000 0.952 265 V CB 2.504 34.344 31.823 0.029 0.000 1.020 265 V HN 0.237 nan 8.190 nan 0.000 0.439 266 V N 4.875 124.803 119.914 0.023 0.000 2.378 266 V HA 0.431 4.550 4.120 -0.000 0.000 0.288 266 V C -0.409 175.690 176.094 0.010 0.000 1.016 266 V CA -0.545 61.764 62.300 0.016 0.000 0.840 266 V CB 1.827 33.657 31.823 0.011 0.000 0.994 266 V HN 0.573 nan 8.190 nan 0.000 0.431 267 V N 5.948 125.873 119.914 0.018 0.000 2.370 267 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 267 V C 0.073 176.176 176.094 0.015 0.000 1.029 267 V CA -0.691 61.623 62.300 0.023 0.000 0.870 267 V CB 1.335 33.182 31.823 0.039 0.000 0.984 267 V HN 0.778 nan 8.190 nan 0.000 0.451 268 K N 5.425 125.829 120.400 0.007 0.000 2.316 268 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 268 K C -2.760 173.843 176.600 0.005 0.000 0.934 268 K CA -1.820 54.465 56.287 -0.003 0.000 0.802 268 K CB 2.615 35.097 32.500 -0.030 0.000 1.171 268 K HN 0.352 nan 8.250 nan 0.000 0.426 269 P HA 0.206 nan 4.420 nan 0.000 0.274 269 P C -0.644 176.655 177.300 -0.001 0.000 1.246 269 P CA -0.241 62.866 63.100 0.013 0.000 0.795 269 P CB 0.544 32.252 31.700 0.013 0.000 1.006 270 I N 0.464 121.039 120.570 0.009 0.000 2.412 270 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 270 I C 0.303 176.419 176.117 -0.001 0.000 0.987 270 I CA -0.552 60.747 61.300 -0.002 0.000 1.180 270 I CB 1.595 39.606 38.000 0.020 0.000 1.340 270 I HN 0.316 nan 8.210 nan 0.000 0.455 271 A N 3.909 126.720 122.820 -0.015 0.000 2.435 271 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 271 A C -0.388 177.189 177.584 -0.012 0.000 1.147 271 A CA -0.448 51.582 52.037 -0.011 0.000 0.775 271 A CB 1.004 19.995 19.000 -0.015 0.000 1.340 271 A HN 0.799 nan 8.150 nan 0.000 0.427 272 E N -0.740 119.456 120.200 -0.006 0.000 2.246 272 E HA -0.121 4.229 4.350 -0.000 0.000 0.211 272 E C -2.245 174.357 176.600 0.004 0.000 1.278 272 E CA 0.570 56.967 56.400 -0.005 0.000 0.694 272 E CB -1.813 27.877 29.700 -0.016 0.000 1.166 272 E HN 0.575 nan 8.360 nan 0.000 0.370 273 P HA 0.227 nan 4.420 nan 0.000 0.285 273 P C -0.428 176.881 177.300 0.016 0.000 1.269 273 P CA -0.587 62.521 63.100 0.013 0.000 0.844 273 P CB 0.998 32.708 31.700 0.016 0.000 1.094 274 K N 2.409 122.818 120.400 0.016 0.000 2.383 274 K HA 0.196 4.516 4.320 -0.000 0.000 0.286 274 K C -1.819 174.799 176.600 0.031 0.000 1.051 274 K CA -1.370 54.930 56.287 0.022 0.000 0.974 274 K CB -0.149 32.364 32.500 0.020 0.000 0.968 274 K HN 0.364 nan 8.250 nan 0.000 0.475 275 P HA 0.069 nan 4.420 nan 0.000 0.274 275 P C -0.881 176.461 177.300 0.070 0.000 1.231 275 P CA -0.440 62.693 63.100 0.054 0.000 0.790 275 P CB 1.016 32.753 31.700 0.062 0.000 0.951 276 A N 2.385 125.254 122.820 0.081 0.000 2.448 276 A HA 0.175 4.495 4.320 -0.000 0.000 0.239 276 A C 0.728 178.364 177.584 0.087 0.000 1.080 276 A CA 0.015 52.099 52.037 0.078 0.000 0.779 276 A CB -0.494 18.550 19.000 0.075 0.000 1.026 276 A HN 0.533 nan 8.150 nan 0.000 0.499 277 S N -0.649 115.088 115.700 0.062 0.000 2.549 277 S HA 0.341 4.811 4.470 -0.000 0.000 0.283 277 S C -0.052 174.569 174.600 0.035 0.000 1.320 277 S CA -0.330 57.901 58.200 0.051 0.000 1.058 277 S CB 0.190 63.416 63.200 0.044 0.000 0.882 277 S HN 0.541 nan 8.310 nan 0.000 0.498 278 V N 3.804 123.721 119.914 0.005 0.000 2.394 278 V HA 0.583 4.703 4.120 -0.000 0.000 0.282 278 V C 0.491 176.620 176.094 0.058 0.000 1.031 278 V CA -0.880 61.403 62.300 -0.028 0.000 0.881 278 V CB 1.046 32.740 31.823 -0.216 0.000 0.982 278 V HN 0.973 nan 8.190 nan 0.000 0.451 279 A N 4.890 127.754 122.820 0.074 0.000 2.340 279 A HA 0.719 5.039 4.320 -0.000 0.000 0.268 279 A C -0.343 177.321 177.584 0.134 0.000 1.100 279 A CA -0.333 51.757 52.037 0.088 0.000 0.803 279 A CB 0.853 19.891 19.000 0.063 0.000 1.043 279 A HN 0.660 nan 8.150 nan 0.000 0.488 280 V N 2.325 122.295 119.914 0.093 0.000 2.459 280 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 280 V C -0.321 175.791 176.094 0.030 0.000 1.029 280 V CA -0.405 61.924 62.300 0.047 0.000 0.874 280 V CB 1.503 33.319 31.823 -0.011 0.000 0.985 280 V HN 0.693 nan 8.190 nan 0.000 0.438 281 V N 4.788 124.715 119.914 0.022 0.000 2.735 281 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 281 V C -0.455 175.665 176.094 0.043 0.000 1.061 281 V CA -0.693 61.633 62.300 0.044 0.000 0.913 281 V CB 2.567 34.428 31.823 0.064 0.000 1.005 281 V HN 0.628 nan 8.190 nan 0.000 0.428 282 V N 5.855 125.820 119.914 0.085 0.000 2.461 282 V HA 0.839 4.959 4.120 -0.000 0.000 0.275 282 V C 0.299 176.507 176.094 0.189 0.000 1.047 282 V CA 0.372 62.757 62.300 0.141 0.000 0.955 282 V CB 1.085 33.019 31.823 0.185 0.000 0.988 282 V HN 1.132 nan 8.190 nan 0.000 0.471 283 A N 6.897 129.787 122.820 0.117 0.000 2.401 283 A HA 0.991 5.311 4.320 -0.000 0.000 0.310 283 A C -1.164 176.428 177.584 0.013 0.000 1.075 283 A CA -0.583 51.445 52.037 -0.016 0.000 0.746 283 A CB 1.335 20.271 19.000 -0.106 0.000 1.277 283 A HN 1.512 nan 8.150 nan 0.000 0.425 284 W N 0.443 121.573 121.300 -0.284 0.000 3.075 284 W HA 0.612 5.272 4.660 -0.000 0.000 0.334 284 W C -0.916 175.438 176.519 -0.276 0.000 1.243 284 W CA -0.680 56.479 57.345 -0.310 0.000 1.170 284 W CB 0.698 30.067 29.460 -0.151 0.000 1.452 284 W HN 0.774 nan 8.180 nan 0.000 0.572 285 H N 3.195 122.185 119.070 -0.133 0.000 2.722 285 H HA 0.010 4.566 4.556 -0.000 0.000 0.328 285 H C 1.514 176.856 175.328 0.022 0.000 1.067 285 H CA 1.302 57.303 56.048 -0.077 0.000 1.447 285 H CB 1.811 31.573 29.762 0.000 0.000 1.469 285 H HN 0.860 nan 8.280 nan 0.000 0.544 286 Q N 3.344 123.101 119.800 -0.072 0.000 2.297 286 Q HA -0.128 4.212 4.340 -0.000 0.000 0.208 286 Q C -0.109 176.028 176.000 0.227 0.000 0.981 286 Q CA 1.459 57.289 55.803 0.046 0.000 0.876 286 Q CB 0.276 28.990 28.738 -0.040 0.000 0.921 286 Q HN 0.567 nan 8.270 nan 0.000 0.446 287 E N 0.161 120.621 120.200 0.433 0.000 2.548 287 E HA 0.313 4.663 4.350 -0.000 0.000 0.206 287 E C -0.334 176.357 176.600 0.151 0.000 1.005 287 E CA 0.237 56.793 56.400 0.259 0.000 0.951 287 E CB 1.041 30.875 29.700 0.223 0.000 1.035 287 E HN 0.413 nan 8.360 nan 0.000 0.470 288 A N 1.440 124.374 122.820 0.190 0.000 2.304 288 A HA 0.409 4.729 4.320 -0.000 0.000 0.301 288 A C 0.489 178.132 177.584 0.099 0.000 1.132 288 A CA -0.475 51.623 52.037 0.101 0.000 0.819 288 A CB 0.305 19.370 19.000 0.109 0.000 1.094 288 A HN 0.060 nan 8.150 nan 0.000 0.492 289 T N 1.336 115.915 114.554 0.042 0.000 2.875 289 T HA 0.436 4.786 4.350 -0.000 0.000 0.307 289 T C -0.122 174.572 174.700 -0.010 0.000 1.013 289 T CA -0.650 61.463 62.100 0.022 0.000 0.970 289 T CB -0.335 68.538 68.868 0.008 0.000 0.986 289 T HN 0.302 nan 8.240 nan 0.000 0.536 290 L N 4.535 125.738 121.223 -0.032 0.000 2.559 290 L HA 0.163 4.502 4.340 -0.000 0.000 0.274 290 L C 1.320 178.138 176.870 -0.085 0.000 1.205 290 L CA 0.432 55.214 54.840 -0.097 0.000 0.907 290 L CB -0.334 41.603 42.059 -0.203 0.000 1.153 290 L HN 1.011 nan 8.230 nan 0.000 0.490 291 S N 4.887 120.536 115.700 -0.086 0.000 2.587 291 S HA 0.095 4.565 4.470 -0.000 0.000 0.260 291 S C 1.364 175.913 174.600 -0.084 0.000 1.353 291 S CA -0.162 57.993 58.200 -0.075 0.000 0.995 291 S CB 0.603 63.760 63.200 -0.072 0.000 0.912 291 S HN 0.704 nan 8.310 nan 0.000 0.568 292 R N 0.137 120.595 120.500 -0.070 0.000 2.092 292 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 292 R C 2.087 178.335 176.300 -0.086 0.000 1.119 292 R CA 1.577 57.633 56.100 -0.073 0.000 0.970 292 R CB -0.800 29.464 30.300 -0.060 0.000 0.864 292 R HN 0.635 nan 8.270 nan 0.000 0.440 293 V N 1.130 120.999 119.914 -0.075 0.000 2.427 293 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 293 V C 2.324 178.398 176.094 -0.033 0.000 1.051 293 V CA 1.937 64.209 62.300 -0.048 0.000 1.048 293 V CB -0.371 31.441 31.823 -0.018 0.000 0.666 293 V HN 0.487 nan 8.190 nan 0.000 0.456 294 A N 0.254 123.016 122.820 -0.096 0.000 1.877 294 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 294 A C 2.274 179.780 177.584 -0.131 0.000 1.186 294 A CA 1.875 53.828 52.037 -0.141 0.000 0.620 294 A CB -0.579 18.312 19.000 -0.182 0.000 0.822 294 A HN 0.597 nan 8.150 nan 0.000 0.443 295 R N -0.414 119.995 120.500 -0.151 0.000 2.081 295 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 295 R C 2.470 178.726 176.300 -0.073 0.000 1.131 295 R CA 1.178 57.182 56.100 -0.160 0.000 0.960 295 R CB -0.522 29.696 30.300 -0.136 0.000 0.856 295 R HN 0.510 nan 8.270 nan 0.000 0.436 296 A N 0.967 123.758 122.820 -0.047 0.000 1.908 296 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 296 A C 1.988 179.680 177.584 0.180 0.000 1.181 296 A CA 1.296 53.317 52.037 -0.026 0.000 0.627 296 A CB -0.664 18.155 19.000 -0.301 0.000 0.818 296 A HN 0.364 nan 8.150 nan 0.000 0.445 297 F N 0.320 120.251 119.950 -0.032 0.000 2.102 297 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 297 F C 1.998 177.747 175.800 -0.085 0.000 1.105 297 F CA 1.841 59.698 58.000 -0.239 0.000 1.239 297 F CB -0.215 38.389 39.000 -0.661 0.000 0.991 297 F HN 0.165 nan 8.300 nan 0.000 0.474 298 I N -0.009 120.557 120.570 -0.006 0.000 2.361 298 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 298 I C 2.489 178.546 176.117 -0.099 0.000 1.133 298 I CA 1.229 62.462 61.300 -0.112 0.000 1.413 298 I CB -0.373 37.442 38.000 -0.308 0.000 1.073 298 I HN 0.102 nan 8.210 nan 0.000 0.424 299 R N -0.469 120.010 120.500 -0.035 0.000 2.093 299 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 299 R C 2.312 178.642 176.300 0.050 0.000 1.101 299 R CA 1.162 57.270 56.100 0.013 0.000 0.979 299 R CB -0.365 29.965 30.300 0.050 0.000 0.877 299 R HN 0.238 nan 8.270 nan 0.000 0.441 300 F N 1.572 121.505 119.950 -0.028 0.000 2.134 300 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 300 F C 2.099 177.830 175.800 -0.115 0.000 1.097 300 F CA 1.482 59.488 58.000 0.009 0.000 1.264 300 F CB -0.093 39.032 39.000 0.208 0.000 1.001 300 F HN -0.187 nan 8.300 nan 0.000 0.479 301 V N -3.963 115.810 119.914 -0.234 0.000 3.129 301 V HA -0.019 4.100 4.120 -0.000 0.000 0.259 301 V C 1.524 177.490 176.094 -0.212 0.000 1.116 301 V CA 1.912 64.020 62.300 -0.320 0.000 1.127 301 V CB -0.945 30.590 31.823 -0.480 0.000 0.742 301 V HN 0.315 nan 8.190 nan 0.000 0.474 302 T N 0.556 115.018 114.554 -0.153 0.000 3.069 302 T HA 0.721 5.071 4.350 -0.000 0.000 0.252 302 T C 0.507 175.154 174.700 -0.089 0.000 1.053 302 T CA 0.845 62.895 62.100 -0.082 0.000 0.964 302 T CB 0.166 69.021 68.868 -0.022 0.000 1.005 302 T HN 0.892 nan 8.240 nan 0.000 0.532 303 A N 0.000 122.733 122.820 -0.144 0.000 2.254 303 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 303 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 303 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486