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 2qqh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ?????????? ??XXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE SVRAIDEDcS QYEPIPGSQK AALGYNILTQ EDAQSVYDAS YYGGQcETVY DATA SEQUENCE NGEWRELXXX XXXXXXXXXD DEKYFRKPYN FLKYHFEALA DTGISSEFYD DATA SEQUENCE NANDLLSKVK KDKSDSFGVT IGIGPAGSPL LVGVGVSHSQ DTSFLNELNK DATA SEQUENCE YNEKKFIFTR IFTKVQTAHF KMRKDDIMLD EGMLQSLMEL PDQYNYGMYA DATA SEQUENCE KFINDYGTHY ITSGSMGGIY EYILVIDKAK MESLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXR KAMAVEDIIS RVRGGSSGXX DATA SEQUENCE XXXXXXXXXX XYRSWGRSLK YNPVVIDFEM QPIHEVLRHT SLGPLEAKRQ DATA SEQUENCE NLRRALDQYL MA 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 2 ? HA 0.000 nan 9999.000 nan 0.000 0.000 2 ? C 0.000 9999.070 9999.000 0.121 0.000 0.000 2 ? CA 0.000 9999.130 9999.000 0.222 0.000 0.000 2 ? CB 0.000 9999.190 9999.000 0.314 0.000 0.000 103 V N 6.691 126.579 119.914 -0.042 0.000 2.407 103 V HA 0.477 4.597 4.120 0.000 0.000 0.278 103 V C 1.175 177.231 176.094 -0.064 0.000 1.037 103 V CA -0.618 61.657 62.300 -0.041 0.000 0.900 103 V CB 1.471 33.291 31.823 -0.005 0.000 0.983 103 V HN 0.836 nan 8.190 nan 0.000 0.459 104 R N 3.386 123.840 120.500 -0.077 0.000 2.055 104 R HA 0.420 4.760 4.340 0.000 0.000 0.226 104 R C 0.715 176.992 176.300 -0.038 0.000 1.135 104 R CA 1.007 57.065 56.100 -0.070 0.000 0.959 104 R CB -0.684 29.582 30.300 -0.056 0.000 0.854 104 R HN 1.172 nan 8.270 nan 0.000 0.431 105 A N -0.119 122.687 122.820 -0.024 0.000 2.434 105 A HA -0.064 4.256 4.320 0.000 0.000 0.686 105 A C -0.401 177.175 177.584 -0.013 0.000 0.138 105 A CA -0.573 51.454 52.037 -0.016 0.000 0.025 105 A CB -1.304 17.686 19.000 -0.018 0.000 3.973 105 A HN 0.194 nan 8.150 nan 0.000 0.548 106 I N 2.956 123.520 120.570 -0.011 0.000 2.352 106 I HA 0.243 4.413 4.170 0.000 0.000 0.303 106 I C 0.855 176.964 176.117 -0.013 0.000 1.194 106 I CA 1.344 62.637 61.300 -0.012 0.000 1.518 106 I CB -0.409 37.585 38.000 -0.010 0.000 1.489 106 I HN 0.741 nan 8.210 nan 0.000 0.702 107 D N 2.132 122.523 120.400 -0.015 0.000 3.531 107 D HA -0.069 4.571 4.640 0.000 0.000 0.443 107 D C 0.007 176.294 176.300 -0.021 0.000 0.722 107 D CA -0.276 53.713 54.000 -0.018 0.000 0.931 107 D CB -0.192 40.598 40.800 -0.017 0.000 1.666 107 D HN 0.336 nan 8.370 nan 0.000 0.244 108 E N 1.690 121.880 120.200 -0.016 0.000 2.197 108 E HA 0.366 4.717 4.350 0.000 0.000 0.281 108 E C -0.677 175.916 176.600 -0.011 0.000 0.995 108 E CA -0.589 55.804 56.400 -0.012 0.000 0.808 108 E CB 1.449 31.157 29.700 0.013 0.000 1.093 108 E HN 0.297 nan 8.360 nan 0.000 0.394 109 D N 0.970 121.347 120.400 -0.037 0.000 2.350 109 D HA 0.008 4.648 4.640 0.000 0.000 0.249 109 D C -0.032 176.242 176.300 -0.043 0.000 1.119 109 D CA -0.475 53.494 54.000 -0.051 0.000 0.886 109 D CB 1.213 41.967 40.800 -0.077 0.000 1.195 109 D HN 0.277 nan 8.370 nan 0.000 0.437 110 c N 2.280 120.864 118.600 -0.026 0.000 3.038 110 c HA 0.146 4.716 4.570 0.000 0.000 0.279 110 c C 2.121 176.183 174.090 -0.046 0.000 1.276 110 c CA 0.525 56.885 56.329 0.053 0.000 1.697 110 c CB -1.772 40.727 42.510 -0.018 0.000 2.032 110 c HN 0.786 nan 8.230 nan 0.000 0.636 111 S N -0.184 115.450 115.700 -0.109 0.000 2.371 111 S HA -0.206 4.264 4.470 0.000 0.000 0.224 111 S C 1.708 176.215 174.600 -0.154 0.000 1.029 111 S CA 1.035 59.166 58.200 -0.115 0.000 0.978 111 S CB -0.602 62.542 63.200 -0.093 0.000 0.833 111 S HN 0.756 nan 8.310 nan 0.000 0.466 112 Q N 0.457 120.108 119.800 -0.248 0.000 2.135 112 Q HA -0.257 4.084 4.340 0.000 0.000 0.218 112 Q C -0.403 175.348 176.000 -0.416 0.000 1.058 112 Q CA 2.128 57.672 55.803 -0.431 0.000 0.926 112 Q CB -0.478 27.801 28.738 -0.766 0.000 1.065 112 Q HN 0.736 nan 8.270 nan 0.000 0.433 113 Y N 1.122 121.356 120.300 -0.109 0.000 2.359 113 Y HA 0.119 4.669 4.550 0.000 0.000 0.334 113 Y C 0.345 176.210 175.900 -0.059 0.000 1.058 113 Y CA -0.547 57.494 58.100 -0.099 0.000 1.244 113 Y CB 0.572 38.992 38.460 -0.068 0.000 1.187 113 Y HN 0.029 nan 8.280 nan 0.000 0.510 114 E N 5.005 125.261 120.200 0.093 0.000 2.390 114 E HA 0.146 4.497 4.350 0.000 0.000 0.261 114 E C -2.409 174.382 176.600 0.319 0.000 1.076 114 E CA -1.964 54.538 56.400 0.171 0.000 0.905 114 E CB 0.274 30.087 29.700 0.189 0.000 0.984 114 E HN 0.336 nan 8.360 nan 0.000 0.427 115 P HA 0.108 nan 4.420 nan 0.000 0.275 115 P C -0.053 177.308 177.300 0.101 0.000 1.228 115 P CA -0.278 62.936 63.100 0.190 0.000 0.786 115 P CB 0.148 31.940 31.700 0.153 0.000 0.927 116 I N 0.549 121.022 120.570 -0.161 0.000 2.845 116 I HA 0.105 4.275 4.170 0.000 0.000 0.296 116 I C -2.247 173.544 176.117 -0.544 0.000 1.216 116 I CA -1.758 59.187 61.300 -0.592 0.000 1.438 116 I CB -0.985 36.238 38.000 -1.294 0.000 1.342 116 I HN 0.163 nan 8.210 nan 0.000 0.577 117 P HA 0.151 nan 4.420 nan 0.000 0.268 117 P C 0.846 178.033 177.300 -0.187 0.000 1.205 117 P CA 0.705 63.669 63.100 -0.226 0.000 0.771 117 P CB 0.969 32.590 31.700 -0.131 0.000 0.858 118 G N 1.962 110.688 108.800 -0.123 0.000 2.176 118 G HA2 -0.313 3.648 3.960 0.000 0.000 0.253 118 G HA3 -0.313 3.648 3.960 0.000 0.000 0.253 118 G C 1.335 176.146 174.900 -0.148 0.000 0.979 118 G CA 0.606 45.640 45.100 -0.110 0.000 0.641 118 G HN 0.602 nan 8.290 nan 0.000 0.530 119 S N -0.219 115.355 115.700 -0.210 0.000 2.368 119 S HA -0.127 4.343 4.470 0.000 0.000 0.225 119 S C 2.030 176.665 174.600 0.059 0.000 1.030 119 S CA 1.803 59.912 58.200 -0.151 0.000 0.999 119 S CB -0.297 62.723 63.200 -0.299 0.000 0.844 119 S HN 0.542 nan 8.310 nan 0.000 0.459 120 Q N 1.134 120.946 119.800 0.020 0.000 2.119 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.201 120 Q C 2.252 178.276 176.000 0.040 0.000 0.972 120 Q CA 1.152 56.983 55.803 0.046 0.000 0.847 120 Q CB -0.255 28.505 28.738 0.037 0.000 0.903 120 Q HN 0.664 nan 8.270 nan 0.000 0.433 121 K N 0.412 120.819 120.400 0.011 0.000 2.103 121 K HA -0.010 4.310 4.320 0.000 0.000 0.204 121 K C 2.013 178.603 176.600 -0.017 0.000 1.052 121 K CA 0.915 57.201 56.287 -0.001 0.000 0.945 121 K CB -0.038 32.453 32.500 -0.014 0.000 0.722 121 K HN 0.083 nan 8.250 nan 0.000 0.443 122 A N 1.069 123.862 122.820 -0.045 0.000 2.121 122 A HA -0.018 4.302 4.320 0.000 0.000 0.218 122 A C 2.127 179.688 177.584 -0.037 0.000 1.154 122 A CA 1.519 53.496 52.037 -0.100 0.000 0.679 122 A CB -0.328 18.500 19.000 -0.287 0.000 0.795 122 A HN 0.310 nan 8.150 nan 0.000 0.458 123 A N -0.670 122.171 122.820 0.034 0.000 2.123 123 A HA 0.396 4.716 4.320 0.000 0.000 0.214 123 A C 0.930 178.652 177.584 0.229 0.000 1.152 123 A CA -0.096 52.032 52.037 0.152 0.000 0.728 123 A CB -0.265 18.813 19.000 0.130 0.000 0.814 123 A HN 0.425 nan 8.150 nan 0.000 0.464 124 L N 0.265 121.572 121.223 0.140 0.000 2.439 124 L HA 0.381 4.721 4.340 0.000 0.000 0.269 124 L C 1.259 178.231 176.870 0.169 0.000 1.179 124 L CA -0.465 54.451 54.840 0.128 0.000 0.828 124 L CB 0.496 42.602 42.059 0.077 0.000 1.106 124 L HN 0.313 nan 8.230 nan 0.000 0.467 125 G N 0.704 109.602 108.800 0.164 0.000 2.634 125 G HA2 0.199 4.160 3.960 0.000 0.000 0.255 125 G HA3 0.199 4.160 3.960 0.000 0.000 0.255 125 G C -1.518 173.522 174.900 0.232 0.000 1.205 125 G CA -0.027 45.198 45.100 0.207 0.000 0.884 125 G HN 0.545 nan 8.290 nan 0.000 0.549 126 Y N 0.258 120.632 120.300 0.123 0.000 2.524 126 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 126 Y C -0.717 175.275 175.900 0.152 0.000 1.005 126 Y CA -1.354 56.815 58.100 0.115 0.000 1.025 126 Y CB 2.188 40.732 38.460 0.140 0.000 1.275 126 Y HN 0.507 nan 8.280 nan 0.000 0.460 127 N N 5.570 123.974 118.700 -0.494 0.000 2.476 127 N HA 0.124 4.864 4.740 0.000 0.000 0.257 127 N C 0.222 175.505 175.510 -0.378 0.000 0.970 127 N CA -0.149 52.751 53.050 -0.250 0.000 0.938 127 N CB 1.392 39.792 38.487 -0.146 0.000 1.144 127 N HN 0.968 nan 8.380 nan 0.000 0.500 128 I N 4.533 125.137 120.570 0.056 0.000 2.614 128 I HA -0.085 4.085 4.170 0.000 0.000 0.258 128 I C 1.534 177.724 176.117 0.123 0.000 1.189 128 I CA 1.134 62.534 61.300 0.168 0.000 1.462 128 I CB 0.261 38.410 38.000 0.249 0.000 1.092 128 I HN 0.626 nan 8.210 nan 0.000 0.442 129 L N -0.683 120.629 121.223 0.147 0.000 2.168 129 L HA -0.032 4.309 4.340 0.000 0.000 0.203 129 L C 2.254 179.232 176.870 0.179 0.000 1.078 129 L CA 1.495 56.450 54.840 0.192 0.000 0.780 129 L CB -0.842 41.351 42.059 0.225 0.000 0.939 129 L HN 0.346 nan 8.230 nan 0.000 0.451 130 T N -4.547 110.038 114.554 0.052 0.000 3.065 130 T HA -0.006 4.344 4.350 0.000 0.000 0.252 130 T C 1.031 175.593 174.700 -0.230 0.000 1.099 130 T CA -0.131 61.977 62.100 0.013 0.000 1.063 130 T CB 0.246 69.115 68.868 0.001 0.000 0.948 130 T HN 0.260 nan 8.240 nan 0.000 0.506 131 Q N 0.452 120.033 119.800 -0.365 0.000 2.468 131 Q HA -0.178 4.162 4.340 0.000 0.000 0.256 131 Q C -0.658 175.154 176.000 -0.315 0.000 0.984 131 Q CA 0.823 56.383 55.803 -0.406 0.000 1.110 131 Q CB -1.295 27.196 28.738 -0.411 0.000 1.527 131 Q HN 0.746 nan 8.270 nan 0.000 0.535 132 E N 0.336 120.337 120.200 -0.330 0.000 2.283 132 E HA 0.196 4.546 4.350 0.000 0.000 0.271 132 E C -0.352 176.115 176.600 -0.221 0.000 1.031 132 E CA -0.808 55.482 56.400 -0.184 0.000 0.868 132 E CB 0.784 30.418 29.700 -0.110 0.000 1.094 132 E HN 0.059 nan 8.360 nan 0.000 0.401 133 D N 0.352 120.726 120.400 -0.044 0.000 2.360 133 D HA 0.351 4.991 4.640 0.000 0.000 0.242 133 D C -0.388 175.894 176.300 -0.029 0.000 1.184 133 D CA 0.096 54.110 54.000 0.024 0.000 0.930 133 D CB 1.209 42.039 40.800 0.051 0.000 1.161 133 D HN 0.437 nan 8.370 nan 0.000 0.447 134 A N 0.601 123.417 122.820 -0.007 0.000 2.470 134 A HA 0.429 4.749 4.320 0.000 0.000 0.271 134 A C -0.110 177.440 177.584 -0.057 0.000 1.269 134 A CA -0.576 51.423 52.037 -0.063 0.000 0.828 134 A CB 0.748 19.705 19.000 -0.072 0.000 1.374 134 A HN 0.503 nan 8.150 nan 0.000 0.454 135 Q N 0.226 119.938 119.800 -0.146 0.000 2.651 135 Q HA 0.281 4.621 4.340 0.000 0.000 0.224 135 Q C -0.139 175.902 176.000 0.068 0.000 1.094 135 Q CA -0.035 55.711 55.803 -0.095 0.000 1.018 135 Q CB 0.184 28.748 28.738 -0.289 0.000 1.292 135 Q HN 0.634 nan 8.270 nan 0.000 0.588 136 S N 0.001 115.767 115.700 0.110 0.000 2.549 136 S HA 0.024 4.494 4.470 0.000 0.000 0.286 136 S C 0.690 175.379 174.600 0.147 0.000 1.314 136 S CA -0.534 57.745 58.200 0.132 0.000 1.062 136 S CB 0.859 64.124 63.200 0.108 0.000 0.865 136 S HN 0.426 nan 8.310 nan 0.000 0.498 137 V N 2.425 122.396 119.914 0.094 0.000 2.743 137 V HA 0.130 4.250 4.120 0.000 0.000 0.237 137 V C -0.070 175.931 176.094 -0.156 0.000 1.113 137 V CA 0.617 62.875 62.300 -0.070 0.000 1.141 137 V CB -0.313 31.438 31.823 -0.120 0.000 0.873 137 V HN 0.750 nan 8.190 nan 0.000 0.486 138 Y N 0.825 121.101 120.300 -0.039 0.000 2.314 138 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 138 Y C 0.547 176.429 175.900 -0.030 0.000 1.266 138 Y CA -0.322 57.745 58.100 -0.055 0.000 1.391 138 Y CB 0.210 38.627 38.460 -0.071 0.000 1.306 138 Y HN 0.056 nan 8.280 nan 0.000 0.558 139 D N 1.405 121.888 120.400 0.137 0.000 2.352 139 D HA 0.157 4.797 4.640 0.000 0.000 0.245 139 D C 0.592 176.967 176.300 0.124 0.000 1.224 139 D CA 0.148 54.206 54.000 0.097 0.000 0.879 139 D CB 1.150 41.977 40.800 0.045 0.000 1.057 139 D HN 0.711 nan 8.370 nan 0.000 0.491 140 A N 3.063 125.947 122.820 0.107 0.000 2.067 140 A HA -0.115 4.206 4.320 0.000 0.000 0.219 140 A C 1.687 179.282 177.584 0.019 0.000 1.158 140 A CA 1.472 53.566 52.037 0.095 0.000 0.661 140 A CB -0.060 18.997 19.000 0.095 0.000 0.801 140 A HN 0.526 nan 8.150 nan 0.000 0.452 141 S N -2.507 113.193 115.700 -0.000 0.000 2.650 141 S HA 0.257 4.727 4.470 0.000 0.000 0.240 141 S C -0.065 174.412 174.600 -0.206 0.000 1.007 141 S CA -0.613 57.527 58.200 -0.099 0.000 0.984 141 S CB -0.499 62.755 63.200 0.091 0.000 0.910 141 S HN 0.384 nan 8.310 nan 0.000 0.509 142 Y N 1.902 122.048 120.300 -0.257 0.000 2.359 142 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 142 Y C -0.086 175.620 175.900 -0.324 0.000 1.058 142 Y CA -0.470 57.528 58.100 -0.170 0.000 1.244 142 Y CB 0.485 38.910 38.460 -0.058 0.000 1.187 142 Y HN 0.205 nan 8.280 nan 0.000 0.510 143 Y N 3.218 123.252 120.300 -0.443 0.000 2.467 143 Y HA 0.251 4.801 4.550 0.000 0.000 0.250 143 Y C 1.655 177.234 175.900 -0.535 0.000 1.155 143 Y CA -0.022 57.890 58.100 -0.314 0.000 1.249 143 Y CB 0.513 38.891 38.460 -0.138 0.000 1.146 143 Y HN 0.934 nan 8.280 nan 0.000 0.524 144 G N 0.572 108.617 108.800 -1.259 0.000 2.249 144 G HA2 -0.140 3.820 3.960 0.000 0.000 0.273 144 G HA3 -0.140 3.820 3.960 0.000 0.000 0.273 144 G C 1.178 175.888 174.900 -0.317 0.000 1.036 144 G CA 0.405 44.955 45.100 -0.917 0.000 0.824 144 G HN 1.107 nan 8.290 nan 0.000 0.504 145 G N -1.567 107.092 108.800 -0.236 0.000 2.179 145 G HA2 0.037 3.998 3.960 0.000 0.000 0.257 145 G HA3 0.037 3.998 3.960 0.000 0.000 0.257 145 G C 0.230 175.106 174.900 -0.040 0.000 1.010 145 G CA 1.643 46.689 45.100 -0.089 0.000 0.736 145 G HN 2.178 nan 8.290 nan 0.000 0.513 146 Q N -2.246 117.542 119.800 -0.019 0.000 2.590 146 Q HA 0.616 4.957 4.340 0.000 0.000 0.295 146 Q C -0.970 175.043 176.000 0.022 0.000 0.973 146 Q CA -0.843 54.967 55.803 0.010 0.000 0.768 146 Q CB 1.350 30.107 28.738 0.032 0.000 1.479 146 Q HN 0.634 nan 8.270 nan 0.000 0.419 147 c N 1.501 120.100 118.600 -0.001 0.000 2.250 147 c HA 0.467 5.037 4.570 0.000 0.000 0.319 147 c C -0.824 173.241 174.090 -0.042 0.000 1.124 147 c CA 0.015 56.322 56.329 -0.035 0.000 1.527 147 c CB -0.648 41.840 42.510 -0.038 0.000 2.001 147 c HN 0.723 nan 8.230 nan 0.000 0.435 148 E N 3.479 123.676 120.200 -0.006 0.000 2.151 148 E HA 0.471 4.821 4.350 0.000 0.000 0.275 148 E C -0.070 176.500 176.600 -0.050 0.000 0.936 148 E CA -0.081 56.319 56.400 0.001 0.000 0.777 148 E CB 1.831 31.579 29.700 0.080 0.000 1.108 148 E HN 0.784 nan 8.360 nan 0.000 0.401 149 T N -1.257 113.246 114.554 -0.086 0.000 2.924 149 T HA 0.647 4.997 4.350 0.000 0.000 0.291 149 T C -0.376 174.429 174.700 0.175 0.000 1.045 149 T CA -0.762 61.298 62.100 -0.068 0.000 1.015 149 T CB 1.494 70.132 68.868 -0.384 0.000 1.103 149 T HN 0.123 nan 8.240 nan 0.000 0.496 150 V N 2.190 122.290 119.914 0.310 0.000 2.588 150 V HA 0.401 4.522 4.120 0.000 0.000 0.304 150 V C -1.174 175.148 176.094 0.380 0.000 1.042 150 V CA -1.109 61.406 62.300 0.359 0.000 0.877 150 V CB 1.615 33.578 31.823 0.233 0.000 0.996 150 V HN 0.937 nan 8.190 nan 0.000 0.425 151 Y N 4.491 124.819 120.300 0.047 0.000 2.335 151 Y HA 0.394 4.944 4.550 0.000 0.000 0.331 151 Y C 0.369 176.307 175.900 0.063 0.000 1.094 151 Y CA -0.509 57.331 58.100 -0.433 0.000 1.253 151 Y CB 0.796 39.051 38.460 -0.342 0.000 1.203 151 Y HN 0.748 nan 8.280 nan 0.000 0.508 152 N N 4.298 122.697 118.700 -0.502 0.000 2.699 152 N HA 0.206 4.947 4.740 0.000 0.000 0.232 152 N C 0.905 175.946 175.510 -0.781 0.000 1.027 152 N CA 0.247 52.979 53.050 -0.531 0.000 0.920 152 N CB 0.689 39.069 38.487 -0.177 0.000 1.148 152 N HN 0.927 nan 8.380 nan 0.000 0.509 153 G N 1.764 110.001 108.800 -0.938 0.000 2.479 153 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 153 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 153 G C 0.775 175.527 174.900 -0.246 0.000 1.115 153 G CA 0.427 45.176 45.100 -0.585 0.000 0.757 153 G HN 0.645 nan 8.290 nan 0.000 0.560 154 E N 0.478 120.526 120.200 -0.252 0.000 2.403 154 E HA 0.037 4.387 4.350 0.000 0.000 0.188 154 E C 1.794 178.306 176.600 -0.147 0.000 1.056 154 E CA -0.477 55.800 56.400 -0.205 0.000 0.892 154 E CB -0.115 29.476 29.700 -0.182 0.000 1.049 154 E HN 0.850 nan 8.360 nan 0.000 0.465 155 W N 0.957 122.162 121.300 -0.159 0.000 2.364 155 W HA -0.175 4.485 4.660 0.000 0.000 0.281 155 W C 0.967 177.438 176.519 -0.080 0.000 1.219 155 W CA 0.229 57.505 57.345 -0.115 0.000 1.220 155 W CB -0.618 28.756 29.460 -0.145 0.000 1.127 155 W HN 0.023 nan 8.180 nan 0.000 0.556 156 R N 1.437 121.474 120.500 -0.771 0.000 2.105 156 R HA -0.108 4.232 4.340 0.000 0.000 0.239 156 R C 0.684 176.840 176.300 -0.239 0.000 1.135 156 R CA 1.161 56.903 56.100 -0.598 0.000 0.967 156 R CB -1.130 28.791 30.300 -0.632 0.000 0.861 156 R HN 0.318 nan 8.270 nan 0.000 0.442 157 E N 1.861 121.955 120.200 -0.177 0.000 1.932 157 E HA 0.289 4.639 4.350 0.000 0.000 0.275 157 E C 0.214 176.811 176.600 -0.005 0.000 1.159 157 E CA 0.090 56.448 56.400 -0.069 0.000 0.905 157 E CB 0.255 29.926 29.700 -0.047 0.000 1.059 157 E HN 0.143 nan 8.360 nan 0.000 0.400 172 D N -0.717 119.733 120.400 0.083 0.000 2.423 172 D HA -0.176 4.464 4.640 0.000 0.000 0.213 172 D C 0.749 176.949 176.300 -0.166 0.000 1.310 172 D CA 1.987 55.918 54.000 -0.115 0.000 1.752 172 D CB -0.829 39.780 40.800 -0.319 0.000 1.390 172 D HN 0.373 nan 8.370 nan 0.000 0.591 173 E N 0.228 120.289 120.200 -0.232 0.000 2.230 173 E HA -0.015 4.335 4.350 0.000 0.000 0.192 173 E C 1.631 178.034 176.600 -0.328 0.000 0.987 173 E CA 1.235 57.471 56.400 -0.274 0.000 0.841 173 E CB -0.046 29.501 29.700 -0.254 0.000 0.783 173 E HN 0.671 nan 8.360 nan 0.000 0.481 174 K N -0.605 119.560 120.400 -0.392 0.000 2.374 174 K HA 0.133 4.453 4.320 0.000 0.000 0.196 174 K C -0.138 176.293 176.600 -0.281 0.000 1.023 174 K CA 0.027 56.054 56.287 -0.432 0.000 1.103 174 K CB 0.343 32.339 32.500 -0.840 0.000 0.848 174 K HN -0.033 nan 8.250 nan 0.000 0.528 175 Y N 0.100 120.333 120.300 -0.113 0.000 2.442 175 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 175 Y C -0.635 175.216 175.900 -0.083 0.000 0.976 175 Y CA -1.216 56.896 58.100 0.020 0.000 1.040 175 Y CB 1.578 40.042 38.460 0.007 0.000 1.228 175 Y HN -0.181 nan 8.280 nan 0.000 0.451 176 F N 1.533 121.625 119.950 0.236 0.000 2.523 176 F HA 0.583 5.110 4.527 0.000 0.000 0.329 176 F C 0.185 176.004 175.800 0.033 0.000 1.061 176 F CA -1.027 57.066 58.000 0.156 0.000 0.967 176 F CB 1.514 40.591 39.000 0.128 0.000 1.218 176 F HN 0.231 nan 8.300 nan 0.000 0.480 177 R N 2.105 122.745 120.500 0.232 0.000 2.308 177 R HA 0.255 4.595 4.340 0.000 0.000 0.305 177 R C -0.675 175.685 176.300 0.100 0.000 1.053 177 R CA -0.586 55.576 56.100 0.102 0.000 0.957 177 R CB 0.775 31.118 30.300 0.072 0.000 1.022 177 R HN 0.591 nan 8.270 nan 0.000 0.461 178 K N 6.527 126.974 120.400 0.079 0.000 2.281 178 K HA 0.325 4.645 4.320 0.000 0.000 0.272 178 K C -2.389 174.314 176.600 0.171 0.000 1.048 178 K CA -2.125 54.156 56.287 -0.010 0.000 0.898 178 K CB 1.309 33.795 32.500 -0.024 0.000 1.128 178 K HN 0.351 nan 8.250 nan 0.000 0.460 179 P HA -0.077 nan 4.420 nan 0.000 0.269 179 P C -0.048 177.374 177.300 0.202 0.000 1.215 179 P CA -0.073 63.002 63.100 -0.042 0.000 0.780 179 P CB 0.321 31.974 31.700 -0.078 0.000 0.898 180 Y N 2.671 122.986 120.300 0.024 0.000 2.165 180 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 180 Y C 1.662 177.652 175.900 0.149 0.000 1.155 180 Y CA 1.825 59.995 58.100 0.116 0.000 1.164 180 Y CB -0.569 37.961 38.460 0.117 0.000 0.978 180 Y HN 0.278 nan 8.280 nan 0.000 0.513 181 N N 0.152 118.965 118.700 0.189 0.000 2.585 181 N HA -0.135 4.605 4.740 0.000 0.000 0.188 181 N C -0.761 174.549 175.510 -0.334 0.000 1.102 181 N CA 0.748 53.753 53.050 -0.076 0.000 0.920 181 N CB -0.494 37.964 38.487 -0.049 0.000 0.963 181 N HN 0.216 nan 8.380 nan 0.000 0.447 182 F N 0.666 120.545 119.950 -0.118 0.000 2.375 182 F HA 0.142 4.670 4.527 0.000 0.000 0.362 182 F C 1.323 177.092 175.800 -0.052 0.000 1.129 182 F CA -0.677 57.283 58.000 -0.067 0.000 1.154 182 F CB 0.844 39.820 39.000 -0.040 0.000 1.205 182 F HN -0.154 nan 8.300 nan 0.000 0.513 183 L N 2.624 123.883 121.223 0.061 0.000 2.141 183 L HA 0.024 4.364 4.340 0.000 0.000 0.209 183 L C 0.320 177.263 176.870 0.122 0.000 1.094 183 L CA 1.813 56.675 54.840 0.036 0.000 0.763 183 L CB -0.320 41.741 42.059 0.004 0.000 0.908 183 L HN 0.254 nan 8.230 nan 0.000 0.437 184 K N -1.258 119.268 120.400 0.209 0.000 2.523 184 K HA 0.348 4.669 4.320 0.000 0.000 0.257 184 K C -1.976 174.820 176.600 0.328 0.000 0.932 184 K CA -0.498 55.930 56.287 0.235 0.000 0.812 184 K CB 2.190 34.807 32.500 0.195 0.000 1.326 184 K HN -0.125 nan 8.250 nan 0.000 0.433 185 Y N 3.013 123.371 120.300 0.096 0.000 2.424 185 Y HA 0.312 4.862 4.550 0.000 0.000 0.323 185 Y C -1.372 174.478 175.900 -0.084 0.000 1.174 185 Y CA -0.593 57.466 58.100 -0.068 0.000 1.060 185 Y CB 1.106 39.438 38.460 -0.213 0.000 1.314 185 Y HN 0.723 nan 8.280 nan 0.000 0.439 186 H N 3.342 122.288 119.070 -0.207 0.000 3.016 186 H HA 0.502 5.058 4.556 0.000 0.000 0.362 186 H C -1.773 173.302 175.328 -0.422 0.000 1.233 186 H CA -0.980 54.981 56.048 -0.145 0.000 1.124 186 H CB 1.416 31.181 29.762 0.006 0.000 1.850 186 H HN 0.464 nan 8.280 nan 0.000 0.549 187 F N 0.907 120.884 119.950 0.046 0.000 2.380 187 F HA 0.352 4.879 4.527 0.000 0.000 0.325 187 F C 0.809 176.539 175.800 -0.118 0.000 1.136 187 F CA 0.180 58.115 58.000 -0.108 0.000 1.171 187 F CB 0.942 39.907 39.000 -0.057 0.000 1.230 187 F HN 0.454 nan 8.300 nan 0.000 0.554 188 E N 0.289 120.478 120.200 -0.019 0.000 2.456 188 E HA 0.696 5.047 4.350 0.000 0.000 0.276 188 E C -1.436 175.117 176.600 -0.078 0.000 0.981 188 E CA -1.112 55.224 56.400 -0.107 0.000 0.814 188 E CB 2.095 31.583 29.700 -0.353 0.000 1.382 188 E HN 0.448 nan 8.360 nan 0.000 0.459 189 A N 1.863 124.640 122.820 -0.072 0.000 2.855 189 A HA 0.541 4.861 4.320 0.000 0.000 0.313 189 A C -1.155 176.399 177.584 -0.051 0.000 1.173 189 A CA -0.439 51.551 52.037 -0.079 0.000 0.753 189 A CB -0.188 18.763 19.000 -0.081 0.000 1.200 189 A HN 0.321 nan 8.150 nan 0.000 0.442 190 L N 1.716 122.914 121.223 -0.042 0.000 2.333 190 L HA 0.799 5.139 4.340 0.000 0.000 0.280 190 L C 0.326 177.199 176.870 0.005 0.000 1.004 190 L CA -0.478 54.361 54.840 -0.002 0.000 0.820 190 L CB 2.143 44.222 42.059 0.032 0.000 1.247 190 L HN 0.636 nan 8.230 nan 0.000 0.416 191 A N 2.353 125.181 122.820 0.014 0.000 2.318 191 A HA 0.652 4.972 4.320 0.000 0.000 0.317 191 A C -1.165 176.439 177.584 0.034 0.000 1.159 191 A CA -0.623 51.428 52.037 0.024 0.000 0.799 191 A CB 0.688 19.699 19.000 0.019 0.000 1.194 191 A HN 0.635 nan 8.150 nan 0.000 0.479 192 D N 2.828 123.253 120.400 0.043 0.000 2.414 192 D HA 0.354 4.994 4.640 0.000 0.000 0.232 192 D C -0.325 175.986 176.300 0.018 0.000 1.070 192 D CA 0.183 54.210 54.000 0.045 0.000 0.839 192 D CB 1.766 42.617 40.800 0.085 0.000 1.079 192 D HN 0.579 nan 8.370 nan 0.000 0.521 193 T N -0.749 113.802 114.554 -0.004 0.000 2.738 193 T HA 0.488 4.838 4.350 0.000 0.000 0.298 193 T C 0.792 175.424 174.700 -0.112 0.000 0.962 193 T CA -0.975 61.105 62.100 -0.033 0.000 0.972 193 T CB 1.155 70.013 68.868 -0.017 0.000 0.928 193 T HN 0.241 nan 8.240 nan 0.000 0.474 194 G N 3.551 112.246 108.800 -0.175 0.000 3.343 194 G HA2 0.388 4.348 3.960 0.000 0.000 0.279 194 G HA3 0.388 4.348 3.960 0.000 0.000 0.279 194 G C 0.840 175.480 174.900 -0.432 0.000 0.919 194 G CA -0.876 43.785 45.100 -0.733 0.000 1.812 194 G HN 1.060 nan 8.290 nan 0.000 0.584 195 I N -0.555 119.922 120.570 -0.156 0.000 3.369 195 I HA 0.195 4.365 4.170 0.000 0.000 0.288 195 I C 0.916 177.147 176.117 0.190 0.000 1.321 195 I CA 0.314 61.641 61.300 0.045 0.000 1.358 195 I CB -0.310 37.723 38.000 0.055 0.000 1.038 195 I HN 0.387 nan 8.210 nan 0.000 0.516 196 S N 0.228 116.140 115.700 0.353 0.000 3.952 196 S HA -0.250 4.220 4.470 0.000 0.000 0.630 196 S C 0.793 175.718 174.600 0.541 0.000 2.068 196 S CA 0.497 59.082 58.200 0.642 0.000 3.540 196 S CB -1.631 61.826 63.200 0.428 0.000 0.262 196 S HN 0.625 nan 8.310 nan 0.000 0.918 197 S N 0.113 116.057 115.700 0.407 0.000 2.648 197 S HA 0.443 4.913 4.470 0.000 0.000 0.270 197 S C 0.240 174.980 174.600 0.234 0.000 1.034 197 S CA 0.882 59.236 58.200 0.257 0.000 1.376 197 S CB 0.870 64.170 63.200 0.167 0.000 1.227 197 S HN 0.686 nan 8.310 nan 0.000 0.676 198 E N 0.103 120.505 120.200 0.335 0.000 3.663 198 E HA -0.118 4.232 4.350 0.000 0.000 0.164 198 E C -0.291 176.566 176.600 0.428 0.000 0.965 198 E CA 0.904 57.511 56.400 0.345 0.000 2.690 198 E CB -0.921 28.965 29.700 0.310 0.000 1.537 198 E HN 0.367 nan 8.360 nan 0.000 0.597 199 F N -0.173 119.828 119.950 0.085 0.000 2.440 199 F HA 0.502 5.029 4.527 0.000 0.000 0.323 199 F C -0.169 175.674 175.800 0.072 0.000 1.192 199 F CA 0.461 58.501 58.000 0.067 0.000 1.252 199 F CB 0.492 39.477 39.000 -0.025 0.000 1.214 199 F HN 0.117 nan 8.300 nan 0.000 0.578 200 Y N 0.500 120.939 120.300 0.232 0.000 2.273 200 Y HA 0.034 4.584 4.550 0.000 0.000 0.316 200 Y C 0.050 176.102 175.900 0.254 0.000 1.294 200 Y CA -1.154 57.082 58.100 0.227 0.000 1.198 200 Y CB 0.774 39.361 38.460 0.211 0.000 1.299 200 Y HN 0.438 nan 8.280 nan 0.000 0.413 201 D N 1.094 121.697 120.400 0.338 0.000 2.144 201 D HA -0.096 4.544 4.640 0.000 0.000 0.199 201 D C 0.355 176.869 176.300 0.357 0.000 0.984 201 D CA 1.762 55.928 54.000 0.277 0.000 0.834 201 D CB 0.319 41.226 40.800 0.179 0.000 0.955 201 D HN 0.387 nan 8.370 nan 0.000 0.465 202 N N -2.000 116.890 118.700 0.317 0.000 2.455 202 N HA 0.469 5.209 4.740 0.000 0.000 0.278 202 N C 0.024 175.379 175.510 -0.258 0.000 1.291 202 N CA -0.188 52.943 53.050 0.134 0.000 0.780 202 N CB 1.705 40.219 38.487 0.044 0.000 1.520 202 N HN -0.150 nan 8.380 nan 0.000 0.486 203 A N 1.281 123.652 122.820 -0.748 0.000 1.855 203 A HA -0.008 4.312 4.320 0.000 0.000 0.213 203 A C 1.504 178.830 177.584 -0.430 0.000 1.195 203 A CA 0.948 52.406 52.037 -0.965 0.000 0.610 203 A CB -0.576 17.759 19.000 -1.108 0.000 0.837 203 A HN 0.751 nan 8.150 nan 0.000 0.444 204 N N 1.047 119.579 118.700 -0.279 0.000 2.104 204 N HA -0.162 4.578 4.740 0.000 0.000 0.190 204 N C 1.077 176.516 175.510 -0.119 0.000 1.024 204 N CA 1.696 54.650 53.050 -0.159 0.000 0.853 204 N CB -0.565 37.857 38.487 -0.109 0.000 1.008 204 N HN 0.440 nan 8.380 nan 0.000 0.424 205 D N 1.061 121.408 120.400 -0.089 0.000 2.116 205 D HA -0.142 4.498 4.640 0.000 0.000 0.193 205 D C 2.097 178.357 176.300 -0.068 0.000 0.998 205 D CA 0.489 54.480 54.000 -0.016 0.000 0.836 205 D CB -0.505 40.342 40.800 0.078 0.000 0.951 205 D HN 0.167 nan 8.370 nan 0.000 0.449 206 L N 0.359 121.455 121.223 -0.211 0.000 2.017 206 L HA -0.097 4.243 4.340 0.000 0.000 0.208 206 L C 2.075 178.747 176.870 -0.329 0.000 1.073 206 L CA 1.497 56.023 54.840 -0.522 0.000 0.745 206 L CB -0.512 41.202 42.059 -0.575 0.000 0.894 206 L HN 0.026 nan 8.230 nan 0.000 0.432 207 L N -0.810 120.291 121.223 -0.203 0.000 2.179 207 L HA -0.103 4.237 4.340 0.000 0.000 0.208 207 L C 2.678 179.500 176.870 -0.080 0.000 1.096 207 L CA 1.173 55.946 54.840 -0.111 0.000 0.779 207 L CB -0.535 41.491 42.059 -0.055 0.000 0.922 207 L HN 0.552 nan 8.230 nan 0.000 0.443 208 S N -0.296 115.359 115.700 -0.074 0.000 2.371 208 S HA -0.149 4.321 4.470 0.000 0.000 0.224 208 S C 1.887 176.461 174.600 -0.043 0.000 1.029 208 S CA 0.662 58.835 58.200 -0.045 0.000 0.978 208 S CB -0.156 63.024 63.200 -0.034 0.000 0.833 208 S HN 0.313 nan 8.310 nan 0.000 0.466 209 K N 0.536 120.908 120.400 -0.046 0.000 2.432 209 K HA 0.179 4.499 4.320 0.000 0.000 0.196 209 K C 1.781 178.341 176.600 -0.065 0.000 1.038 209 K CA 0.502 56.777 56.287 -0.020 0.000 0.986 209 K CB -0.157 32.392 32.500 0.081 0.000 0.782 209 K HN 0.264 nan 8.250 nan 0.000 0.485 210 V N 1.430 121.282 119.914 -0.103 0.000 2.453 210 V HA -0.213 3.907 4.120 0.000 0.000 0.247 210 V C 1.909 177.950 176.094 -0.088 0.000 1.048 210 V CA 1.709 63.946 62.300 -0.106 0.000 1.049 210 V CB -0.109 31.658 31.823 -0.094 0.000 0.672 210 V HN 0.263 nan 8.190 nan 0.000 0.457 211 K N -0.624 119.736 120.400 -0.067 0.000 2.021 211 K HA -0.027 4.294 4.320 0.000 0.000 0.205 211 K C 2.334 178.907 176.600 -0.046 0.000 1.047 211 K CA 0.851 57.108 56.287 -0.051 0.000 0.943 211 K CB -0.151 32.333 32.500 -0.027 0.000 0.725 211 K HN 0.178 nan 8.250 nan 0.000 0.439 212 K N 0.798 121.174 120.400 -0.039 0.000 2.031 212 K HA -0.084 4.236 4.320 0.000 0.000 0.205 212 K C 1.239 177.813 176.600 -0.044 0.000 1.049 212 K CA 1.349 57.616 56.287 -0.033 0.000 0.939 212 K CB 0.006 32.493 32.500 -0.021 0.000 0.717 212 K HN 0.099 nan 8.250 nan 0.000 0.438 213 D N 0.210 120.577 120.400 -0.055 0.000 2.367 213 D HA 0.045 4.685 4.640 0.000 0.000 0.207 213 D C 0.034 176.260 176.300 -0.123 0.000 1.034 213 D CA 0.564 54.524 54.000 -0.066 0.000 0.861 213 D CB 0.431 41.209 40.800 -0.036 0.000 0.943 213 D HN -0.066 nan 8.370 nan 0.000 0.515 214 K N -0.136 120.161 120.400 -0.172 0.000 2.185 214 K HA 0.436 4.756 4.320 0.000 0.000 0.240 214 K C 0.136 176.648 176.600 -0.146 0.000 0.983 214 K CA -0.663 55.441 56.287 -0.305 0.000 0.873 214 K CB 1.637 33.752 32.500 -0.643 0.000 1.118 214 K HN -0.098 nan 8.250 nan 0.000 0.441 215 S N -0.113 115.529 115.700 -0.096 0.000 2.608 215 S HA 0.059 4.529 4.470 0.000 0.000 0.261 215 S C 0.261 174.957 174.600 0.160 0.000 1.314 215 S CA -0.165 58.078 58.200 0.072 0.000 0.992 215 S CB 0.547 63.831 63.200 0.140 0.000 0.935 215 S HN 0.505 nan 8.310 nan 0.000 0.564 216 D N 0.866 121.334 120.400 0.113 0.000 2.263 216 D HA -0.042 4.599 4.640 0.000 0.000 0.208 216 D C 1.915 178.296 176.300 0.134 0.000 0.971 216 D CA 1.546 55.599 54.000 0.088 0.000 0.867 216 D CB -0.408 40.417 40.800 0.043 0.000 0.929 216 D HN 0.680 nan 8.370 nan 0.000 0.492 217 S N -0.914 114.900 115.700 0.190 0.000 2.607 217 S HA -0.011 4.459 4.470 0.000 0.000 0.224 217 S C 1.146 175.819 174.600 0.122 0.000 0.969 217 S CA -0.148 58.154 58.200 0.171 0.000 0.927 217 S CB -0.532 62.738 63.200 0.117 0.000 0.772 217 S HN 0.078 nan 8.310 nan 0.000 0.533 218 F N 1.988 121.930 119.950 -0.013 0.000 2.693 218 F HA 0.527 5.055 4.527 0.000 0.000 0.303 218 F C 1.474 176.826 175.800 -0.747 0.000 1.097 218 F CA 0.139 58.004 58.000 -0.225 0.000 1.330 218 F CB 0.518 39.437 39.000 -0.135 0.000 1.067 218 F HN 0.495 nan 8.300 nan 0.000 0.565 219 G N -0.865 107.663 108.800 -0.453 0.000 2.348 219 G HA2 0.437 4.398 3.960 0.000 0.000 0.296 219 G HA3 0.437 4.398 3.960 0.000 0.000 0.296 219 G C -1.847 173.035 174.900 -0.030 0.000 1.258 219 G CA -0.655 44.130 45.100 -0.526 0.000 0.868 219 G HN -0.205 nan 8.290 nan 0.000 0.488 220 V N 0.573 120.487 119.914 0.001 0.000 2.732 220 V HA 0.805 4.925 4.120 0.000 0.000 0.310 220 V C 0.566 176.624 176.094 -0.059 0.000 1.053 220 V CA -0.015 62.312 62.300 0.046 0.000 0.957 220 V CB 1.368 33.252 31.823 0.102 0.000 1.018 220 V HN 1.262 nan 8.190 nan 0.000 0.452 221 T N 1.153 115.634 114.554 -0.122 0.000 2.908 221 T HA 0.852 5.202 4.350 0.000 0.000 0.290 221 T C -0.644 173.743 174.700 -0.521 0.000 1.034 221 T CA -0.648 61.312 62.100 -0.233 0.000 1.010 221 T CB 1.860 70.626 68.868 -0.170 0.000 1.068 221 T HN 0.868 nan 8.240 nan 0.000 0.481 222 I N -1.315 118.924 120.570 -0.552 0.000 2.647 222 I HA 0.930 5.100 4.170 0.000 0.000 0.295 222 I C -0.338 175.522 176.117 -0.428 0.000 1.078 222 I CA -1.145 59.674 61.300 -0.801 0.000 1.048 222 I CB 2.078 39.606 38.000 -0.786 0.000 1.239 222 I HN 0.972 nan 8.210 nan 0.000 0.421 223 G N 5.509 114.084 108.800 -0.375 0.000 2.667 223 G HA2 0.697 4.657 3.960 0.000 0.000 0.298 223 G HA3 0.697 4.657 3.960 0.000 0.000 0.298 223 G C -1.402 173.394 174.900 -0.173 0.000 1.377 223 G CA -0.803 44.166 45.100 -0.218 0.000 0.964 223 G HN 0.649 nan 8.290 nan 0.000 0.493 224 I N 2.184 122.686 120.570 -0.114 0.000 2.330 224 I HA 0.578 4.749 4.170 0.000 0.000 0.289 224 I C 1.008 177.104 176.117 -0.035 0.000 1.001 224 I CA 0.429 61.691 61.300 -0.063 0.000 1.193 224 I CB 1.079 39.069 38.000 -0.017 0.000 1.345 224 I HN 1.089 nan 8.210 nan 0.000 0.461 225 G N 7.755 116.533 108.800 -0.036 0.000 2.542 225 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 225 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 225 G C -2.554 172.324 174.900 -0.037 0.000 1.286 225 G CA -0.199 44.886 45.100 -0.026 0.000 0.904 225 G HN 0.450 nan 8.290 nan 0.000 0.577 226 P HA 0.309 nan 4.420 nan 0.000 0.206 226 P C 1.816 179.097 177.300 -0.032 0.000 1.198 226 P CA 2.560 65.642 63.100 -0.029 0.000 0.902 226 P CB -0.206 31.485 31.700 -0.015 0.000 0.740 227 A N 0.002 122.809 122.820 -0.021 0.000 2.258 227 A HA 0.273 4.593 4.320 0.000 0.000 0.206 227 A C 1.375 178.944 177.584 -0.024 0.000 1.222 227 A CA 0.398 52.422 52.037 -0.021 0.000 0.822 227 A CB -1.773 17.220 19.000 -0.012 0.000 0.804 227 A HN 0.263 nan 8.150 nan 0.000 0.483 228 G N 1.564 110.346 108.800 -0.030 0.000 2.494 228 G HA2 0.353 4.313 3.960 0.000 0.000 0.297 228 G HA3 0.353 4.313 3.960 0.000 0.000 0.297 228 G C 0.439 175.308 174.900 -0.051 0.000 0.971 228 G CA 0.373 45.453 45.100 -0.034 0.000 1.378 228 G HN 0.618 nan 8.290 nan 0.000 0.456 229 S N 3.635 119.309 115.700 -0.042 0.000 2.575 229 S HA 0.170 4.641 4.470 0.000 0.000 0.295 229 S C -2.060 172.499 174.600 -0.068 0.000 1.267 229 S CA -0.991 57.180 58.200 -0.048 0.000 1.074 229 S CB 0.778 63.958 63.200 -0.035 0.000 0.829 229 S HN 0.395 nan 8.310 nan 0.000 0.497 230 P HA 0.306 nan 4.420 nan 0.000 0.271 230 P C -0.701 176.540 177.300 -0.099 0.000 1.216 230 P CA -0.630 62.401 63.100 -0.115 0.000 0.776 230 P CB 0.374 32.002 31.700 -0.121 0.000 0.881 231 L N 3.716 124.865 121.223 -0.123 0.000 2.282 231 L HA 0.399 4.739 4.340 0.000 0.000 0.288 231 L C -0.765 176.041 176.870 -0.107 0.000 1.033 231 L CA -0.840 53.943 54.840 -0.094 0.000 0.807 231 L CB 0.905 42.915 42.059 -0.080 0.000 1.209 231 L HN 0.169 nan 8.230 nan 0.000 0.423 232 L N 6.302 127.481 121.223 -0.073 0.000 2.313 232 L HA 0.301 4.641 4.340 0.000 0.000 0.282 232 L C 0.315 177.152 176.870 -0.055 0.000 1.092 232 L CA 0.208 55.007 54.840 -0.069 0.000 0.831 232 L CB 1.176 43.203 42.059 -0.053 0.000 1.159 232 L HN 0.554 nan 8.230 nan 0.000 0.442 233 V N 3.909 123.788 119.914 -0.058 0.000 2.843 233 V HA 0.676 4.796 4.120 0.000 0.000 0.366 233 V C 1.029 177.113 176.094 -0.017 0.000 1.283 233 V CA 0.129 62.416 62.300 -0.021 0.000 1.303 233 V CB -0.711 31.106 31.823 -0.011 0.000 1.418 233 V HN 1.062 nan 8.190 nan 0.000 0.598 234 G N 1.534 110.303 108.800 -0.053 0.000 2.651 234 G HA2 -0.330 3.630 3.960 0.000 0.000 0.315 234 G HA3 -0.330 3.630 3.960 0.000 0.000 0.315 234 G C 0.774 175.625 174.900 -0.082 0.000 1.258 234 G CA 0.792 45.839 45.100 -0.088 0.000 1.002 234 G HN 0.879 nan 8.290 nan 0.000 0.551 235 V N 1.720 121.611 119.914 -0.037 0.000 2.951 235 V HA 0.389 4.509 4.120 0.000 0.000 0.255 235 V C 2.351 178.484 176.094 0.064 0.000 1.088 235 V CA 2.346 64.665 62.300 0.032 0.000 1.109 235 V CB -0.129 31.667 31.823 -0.044 0.000 0.724 235 V HN 2.662 nan 8.190 nan 0.000 0.471 236 G N 0.482 109.313 108.800 0.051 0.000 2.130 236 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 236 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 236 G C 0.187 175.150 174.900 0.104 0.000 0.999 236 G CA 0.217 45.380 45.100 0.104 0.000 0.686 236 G HN 0.856 nan 8.290 nan 0.000 0.515 237 V N -1.211 118.729 119.914 0.044 0.000 3.403 237 V HA 0.891 5.011 4.120 0.000 0.000 0.305 237 V C 1.338 177.440 176.094 0.013 0.000 1.060 237 V CA 0.070 62.387 62.300 0.028 0.000 1.053 237 V CB 1.064 32.880 31.823 -0.011 0.000 1.198 237 V HN 1.542 nan 8.190 nan 0.000 0.447 238 S N -1.311 114.389 115.700 0.000 0.000 2.600 238 S HA 0.175 4.645 4.470 0.000 0.000 0.265 238 S C 0.838 175.438 174.600 0.000 0.000 1.325 238 S CA 0.548 58.724 58.200 -0.040 0.000 1.002 238 S CB -0.154 63.036 63.200 -0.016 0.000 0.921 238 S HN 0.811 nan 8.310 nan 0.000 0.554 239 H N 0.548 119.633 119.070 0.026 0.000 2.456 239 H HA -0.051 4.506 4.556 0.000 0.000 0.296 239 H C 2.404 177.746 175.328 0.024 0.000 1.079 239 H CA 1.415 57.478 56.048 0.026 0.000 1.322 239 H CB 0.086 29.860 29.762 0.020 0.000 1.388 239 H HN 0.789 nan 8.280 nan 0.000 0.538 240 S N 0.168 115.947 115.700 0.132 0.000 2.425 240 S HA -0.126 4.344 4.470 0.000 0.000 0.225 240 S C 1.886 176.531 174.600 0.075 0.000 1.024 240 S CA 0.592 58.843 58.200 0.084 0.000 0.951 240 S CB 0.135 63.369 63.200 0.057 0.000 0.796 240 S HN 0.437 nan 8.310 nan 0.000 0.498 241 Q N 0.711 120.552 119.800 0.070 0.000 2.123 241 Q HA -0.059 4.282 4.340 0.000 0.000 0.199 241 Q C 1.600 177.660 176.000 0.099 0.000 0.966 241 Q CA 1.376 57.219 55.803 0.067 0.000 0.845 241 Q CB -0.178 28.581 28.738 0.036 0.000 0.907 241 Q HN 0.528 nan 8.270 nan 0.000 0.439 242 D N 0.252 120.716 120.400 0.107 0.000 2.149 242 D HA -0.110 4.530 4.640 0.000 0.000 0.198 242 D C 1.412 177.793 176.300 0.135 0.000 0.990 242 D CA 1.627 55.709 54.000 0.136 0.000 0.839 242 D CB -0.062 40.828 40.800 0.149 0.000 0.948 242 D HN 0.325 nan 8.370 nan 0.000 0.460 243 T N -2.222 112.393 114.554 0.101 0.000 3.272 243 T HA 0.227 4.577 4.350 0.000 0.000 0.250 243 T C 1.502 176.238 174.700 0.060 0.000 1.082 243 T CA -0.116 62.023 62.100 0.065 0.000 0.968 243 T CB 0.567 69.460 68.868 0.040 0.000 1.015 243 T HN -0.181 nan 8.240 nan 0.000 0.563 244 S N -0.237 115.518 115.700 0.092 0.000 2.665 244 S HA 0.311 4.782 4.470 0.000 0.000 0.240 244 S C 0.962 175.631 174.600 0.116 0.000 1.081 244 S CA -0.629 57.621 58.200 0.083 0.000 0.887 244 S CB -0.220 63.028 63.200 0.079 0.000 0.805 244 S HN 0.536 nan 8.310 nan 0.000 0.486 245 F N 2.072 122.021 119.950 -0.002 0.000 2.365 245 F HA 0.099 4.626 4.527 0.000 0.000 0.300 245 F C 1.725 177.520 175.800 -0.009 0.000 1.090 245 F CA 0.815 58.809 58.000 -0.009 0.000 1.408 245 F CB 0.157 39.146 39.000 -0.019 0.000 1.060 245 F HN 0.157 nan 8.300 nan 0.000 0.534 246 L N 0.082 121.313 121.223 0.013 0.000 2.145 246 L HA -0.086 4.255 4.340 0.000 0.000 0.201 246 L C 1.650 178.467 176.870 -0.088 0.000 1.075 246 L CA 1.584 56.382 54.840 -0.070 0.000 0.773 246 L CB -1.047 41.013 42.059 0.003 0.000 0.936 246 L HN 0.161 nan 8.230 nan 0.000 0.451 247 N N -0.217 118.459 118.700 -0.039 0.000 2.142 247 N HA -0.216 4.524 4.740 0.000 0.000 0.186 247 N C 1.346 176.833 175.510 -0.039 0.000 1.023 247 N CA 1.203 54.233 53.050 -0.034 0.000 0.852 247 N CB 0.148 38.627 38.487 -0.012 0.000 0.998 247 N HN 0.297 nan 8.380 nan 0.000 0.424 248 E N 0.731 120.908 120.200 -0.038 0.000 2.274 248 E HA -0.021 4.329 4.350 0.000 0.000 0.194 248 E C 1.712 178.291 176.600 -0.034 0.000 0.996 248 E CA 0.210 56.594 56.400 -0.026 0.000 0.840 248 E CB 0.138 29.837 29.700 -0.003 0.000 0.772 248 E HN 0.326 nan 8.360 nan 0.000 0.491 249 L N 0.160 121.297 121.223 -0.143 0.000 2.062 249 L HA -0.100 4.240 4.340 0.000 0.000 0.202 249 L C 1.801 178.670 176.870 -0.001 0.000 1.079 249 L CA 0.778 55.520 54.840 -0.163 0.000 0.755 249 L CB -0.172 41.610 42.059 -0.462 0.000 0.913 249 L HN 0.076 nan 8.230 nan 0.000 0.445 250 N N 1.387 120.047 118.700 -0.066 0.000 2.064 250 N HA -0.249 4.491 4.740 0.000 0.000 0.200 250 N C 0.190 175.731 175.510 0.053 0.000 1.028 250 N CA 1.612 54.641 53.050 -0.034 0.000 0.880 250 N CB -0.734 37.715 38.487 -0.063 0.000 1.062 250 N HN 0.426 nan 8.380 nan 0.000 0.454 251 K N -0.285 120.129 120.400 0.023 0.000 2.320 251 K HA -0.128 4.193 4.320 0.000 0.000 0.269 251 K C -0.491 176.116 176.600 0.011 0.000 1.182 251 K CA 0.713 56.985 56.287 -0.025 0.000 1.190 251 K CB -0.107 32.332 32.500 -0.102 0.000 0.850 251 K HN 0.322 nan 8.250 nan 0.000 0.467 252 Y N -0.179 120.133 120.300 0.020 0.000 2.849 252 Y HA -0.038 4.512 4.550 0.000 0.000 0.336 252 Y C -0.197 175.754 175.900 0.086 0.000 0.888 252 Y CA -0.326 57.813 58.100 0.065 0.000 0.885 252 Y CB -0.081 38.439 38.460 0.101 0.000 1.387 252 Y HN 0.835 nan 8.280 nan 0.000 0.535 253 N N 1.451 120.222 118.700 0.119 0.000 2.466 253 N HA 0.152 4.892 4.740 0.000 0.000 0.294 253 N C 0.403 175.828 175.510 -0.141 0.000 1.129 253 N CA 0.163 53.107 53.050 -0.176 0.000 0.931 253 N CB 1.837 40.025 38.487 -0.498 0.000 1.193 253 N HN 0.317 nan 8.380 nan 0.000 0.500 254 E N 1.483 121.595 120.200 -0.146 0.000 1.983 254 E HA -0.032 4.318 4.350 0.000 0.000 0.202 254 E C -0.127 176.407 176.600 -0.110 0.000 0.944 254 E CA 1.139 57.525 56.400 -0.022 0.000 0.903 254 E CB 0.155 29.950 29.700 0.158 0.000 0.843 254 E HN 0.502 nan 8.360 nan 0.000 0.542 255 K N 1.401 121.730 120.400 -0.118 0.000 2.507 255 K HA 0.120 4.441 4.320 0.000 0.000 0.253 255 K C -1.627 174.879 176.600 -0.157 0.000 0.969 255 K CA -0.502 55.724 56.287 -0.103 0.000 0.908 255 K CB 1.540 34.026 32.500 -0.023 0.000 1.127 255 K HN 0.112 nan 8.250 nan 0.000 0.437 256 K N 2.429 122.713 120.400 -0.193 0.000 2.403 256 K HA -0.250 4.070 4.320 0.000 0.000 0.244 256 K C -0.265 176.272 176.600 -0.105 0.000 1.095 256 K CA 0.955 57.149 56.287 -0.155 0.000 1.146 256 K CB -0.751 31.776 32.500 0.044 0.000 0.784 256 K HN 0.367 nan 8.250 nan 0.000 0.504 257 F N 1.615 121.578 119.950 0.023 0.000 2.422 257 F HA 0.546 5.073 4.527 0.000 0.000 0.235 257 F C 0.553 176.249 175.800 -0.173 0.000 1.125 257 F CA -0.717 57.230 58.000 -0.088 0.000 0.977 257 F CB 0.119 39.037 39.000 -0.137 0.000 1.085 257 F HN 0.284 nan 8.300 nan 0.000 0.635 258 I N 0.319 120.892 120.570 0.005 0.000 2.534 258 I HA 0.349 4.519 4.170 0.000 0.000 0.288 258 I C -1.779 174.031 176.117 -0.512 0.000 1.077 258 I CA -0.935 60.231 61.300 -0.223 0.000 1.051 258 I CB 1.659 39.490 38.000 -0.282 0.000 1.234 258 I HN 0.243 nan 8.210 nan 0.000 0.425 259 F N 3.737 123.732 119.950 0.075 0.000 2.539 259 F HA 0.511 5.039 4.527 0.000 0.000 0.318 259 F C 0.554 176.423 175.800 0.115 0.000 1.135 259 F CA -0.682 57.365 58.000 0.080 0.000 0.915 259 F CB 2.203 41.245 39.000 0.070 0.000 1.176 259 F HN 0.377 nan 8.300 nan 0.000 0.440 260 T N 0.044 114.744 114.554 0.244 0.000 2.950 260 T HA 0.724 5.074 4.350 0.000 0.000 0.288 260 T C -0.761 174.069 174.700 0.217 0.000 1.035 260 T CA -1.022 61.219 62.100 0.234 0.000 1.028 260 T CB 2.480 71.441 68.868 0.156 0.000 1.109 260 T HN 0.721 nan 8.240 nan 0.000 0.514 261 R N 0.928 121.559 120.500 0.218 0.000 2.628 261 R HA 0.671 5.011 4.340 0.000 0.000 0.288 261 R C -1.494 174.939 176.300 0.220 0.000 0.980 261 R CA -0.848 55.380 56.100 0.213 0.000 0.891 261 R CB 1.331 31.739 30.300 0.181 0.000 1.188 261 R HN 0.759 nan 8.270 nan 0.000 0.450 262 I N 4.429 125.142 120.570 0.238 0.000 2.433 262 I HA 0.432 4.602 4.170 0.000 0.000 0.292 262 I C -1.006 175.289 176.117 0.297 0.000 1.001 262 I CA -0.827 60.604 61.300 0.218 0.000 1.119 262 I CB 1.796 39.887 38.000 0.152 0.000 1.289 262 I HN 0.522 nan 8.210 nan 0.000 0.438 263 F N 4.812 124.783 119.950 0.034 0.000 2.557 263 F HA 0.577 5.105 4.527 0.000 0.000 0.316 263 F C -0.901 174.888 175.800 -0.019 0.000 1.141 263 F CA -0.070 57.931 58.000 0.002 0.000 0.922 263 F CB 1.900 40.879 39.000 -0.035 0.000 1.194 263 F HN 0.282 nan 8.300 nan 0.000 0.443 264 T N 5.754 119.902 114.554 -0.678 0.000 2.841 264 T HA 0.379 4.729 4.350 0.000 0.000 0.283 264 T C -1.331 173.000 174.700 -0.615 0.000 1.000 264 T CA -0.768 61.063 62.100 -0.448 0.000 0.977 264 T CB 1.574 70.379 68.868 -0.106 0.000 0.979 264 T HN 0.620 nan 8.240 nan 0.000 0.446 265 K N 2.596 122.840 120.400 -0.260 0.000 2.413 265 K HA 0.684 5.005 4.320 0.000 0.000 0.257 265 K C -1.525 175.123 176.600 0.079 0.000 0.946 265 K CA -0.603 55.650 56.287 -0.057 0.000 0.823 265 K CB 1.151 33.717 32.500 0.110 0.000 1.109 265 K HN 0.347 nan 8.250 nan 0.000 0.427 266 V N 4.572 124.555 119.914 0.116 0.000 2.487 266 V HA 0.286 4.406 4.120 0.000 0.000 0.298 266 V C -0.813 175.273 176.094 -0.014 0.000 1.028 266 V CA -0.819 61.486 62.300 0.008 0.000 0.860 266 V CB 1.732 33.471 31.823 -0.141 0.000 0.991 266 V HN 0.783 nan 8.190 nan 0.000 0.427 267 Q N 1.921 121.710 119.800 -0.018 0.000 2.340 267 Q HA 0.330 4.671 4.340 0.000 0.000 0.259 267 Q C 0.782 176.721 176.000 -0.102 0.000 0.964 267 Q CA -0.234 55.551 55.803 -0.029 0.000 0.900 267 Q CB 1.610 30.361 28.738 0.023 0.000 1.228 267 Q HN 0.947 nan 8.270 nan 0.000 0.449 268 T N -1.513 112.969 114.554 -0.120 0.000 3.044 268 T HA 0.485 4.836 4.350 0.000 0.000 0.250 268 T C 0.478 175.095 174.700 -0.138 0.000 1.081 268 T CA 0.240 62.267 62.100 -0.122 0.000 1.040 268 T CB 0.463 69.247 68.868 -0.139 0.000 0.962 268 T HN 0.506 nan 8.240 nan 0.000 0.506 269 A N 0.289 122.941 122.820 -0.281 0.000 2.605 269 A HA 0.648 4.968 4.320 0.000 0.000 0.294 269 A C -1.632 175.661 177.584 -0.485 0.000 1.062 269 A CA -1.026 50.664 52.037 -0.578 0.000 0.682 269 A CB 0.753 19.131 19.000 -1.037 0.000 1.278 269 A HN 0.541 nan 8.150 nan 0.000 0.410 270 H N -0.065 118.600 119.070 -0.676 0.000 2.472 270 H HA 0.694 5.250 4.556 0.000 0.000 0.338 270 H C -0.761 174.251 175.328 -0.527 0.000 1.133 270 H CA -0.333 55.375 56.048 -0.566 0.000 1.216 270 H CB 1.673 31.075 29.762 -0.600 0.000 1.497 270 H HN 0.725 nan 8.280 nan 0.000 0.500 271 F N -0.239 119.573 119.950 -0.230 0.000 2.626 271 F HA 0.633 5.160 4.527 0.000 0.000 0.311 271 F C -1.608 174.186 175.800 -0.009 0.000 1.088 271 F CA -1.196 56.746 58.000 -0.096 0.000 0.949 271 F CB 1.803 40.841 39.000 0.063 0.000 1.322 271 F HN 0.260 nan 8.300 nan 0.000 0.461 272 K N 3.085 123.606 120.400 0.200 0.000 2.535 272 K HA 0.481 4.801 4.320 0.000 0.000 0.250 272 K C -1.237 175.435 176.600 0.119 0.000 0.948 272 K CA -0.872 55.445 56.287 0.050 0.000 0.796 272 K CB 1.533 34.042 32.500 0.016 0.000 1.216 272 K HN 0.665 nan 8.250 nan 0.000 0.432 273 M N 2.481 122.095 119.600 0.024 0.000 2.255 273 M HA 0.334 4.814 4.480 0.000 0.000 0.336 273 M C 0.446 176.724 176.300 -0.037 0.000 1.135 273 M CA -0.212 55.007 55.300 -0.135 0.000 1.145 273 M CB 0.503 32.968 32.600 -0.225 0.000 1.473 273 M HN 0.472 nan 8.290 nan 0.000 0.462 274 R N 0.964 121.427 120.500 -0.061 0.000 2.623 274 R HA 0.011 4.351 4.340 0.000 0.000 0.271 274 R C 1.130 177.487 176.300 0.094 0.000 1.043 274 R CA 0.182 56.276 56.100 -0.010 0.000 1.083 274 R CB 0.845 31.100 30.300 -0.074 0.000 0.974 274 R HN 0.614 nan 8.270 nan 0.000 0.436 275 K N 1.098 121.529 120.400 0.053 0.000 2.244 275 K HA 0.005 4.325 4.320 0.000 0.000 0.200 275 K C -0.312 176.299 176.600 0.019 0.000 1.052 275 K CA 0.610 56.937 56.287 0.067 0.000 0.980 275 K CB 0.545 33.052 32.500 0.011 0.000 0.838 275 K HN 0.502 nan 8.250 nan 0.000 0.481 276 D N 1.182 121.569 120.400 -0.021 0.000 2.217 276 D HA 0.064 4.704 4.640 0.000 0.000 0.248 276 D C -0.398 175.940 176.300 0.063 0.000 1.008 276 D CA -0.004 53.980 54.000 -0.027 0.000 0.914 276 D CB 1.463 42.230 40.800 -0.055 0.000 1.182 276 D HN 0.111 nan 8.370 nan 0.000 0.451 277 D N 0.459 120.913 120.400 0.090 0.000 2.751 277 D HA -0.192 4.448 4.640 0.000 0.000 0.233 277 D C -0.264 176.161 176.300 0.208 0.000 1.149 277 D CA 0.357 54.442 54.000 0.141 0.000 0.682 277 D CB -1.202 39.710 40.800 0.188 0.000 1.068 277 D HN 0.372 nan 8.370 nan 0.000 0.429 278 I N -0.141 120.516 120.570 0.145 0.000 2.813 278 I HA -0.062 4.108 4.170 0.000 0.000 0.287 278 I C 1.250 177.408 176.117 0.070 0.000 1.196 278 I CA 0.275 61.669 61.300 0.156 0.000 1.421 278 I CB 0.425 38.470 38.000 0.076 0.000 1.365 278 I HN 0.117 nan 8.210 nan 0.000 0.591 279 M N 7.285 126.927 119.600 0.070 0.000 2.061 279 M HA 0.389 4.869 4.480 0.000 0.000 0.346 279 M C -0.888 175.354 176.300 -0.097 0.000 1.112 279 M CA -0.017 55.187 55.300 -0.159 0.000 1.021 279 M CB 0.374 32.667 32.600 -0.512 0.000 1.530 279 M HN 0.332 nan 8.290 nan 0.000 0.437 280 L N 2.837 123.972 121.223 -0.145 0.000 2.436 280 L HA 0.266 4.606 4.340 0.000 0.000 0.265 280 L C 0.212 177.010 176.870 -0.119 0.000 1.168 280 L CA -0.580 54.164 54.840 -0.159 0.000 0.815 280 L CB 0.686 42.632 42.059 -0.189 0.000 1.109 280 L HN 0.652 nan 8.230 nan 0.000 0.462 281 D N 0.811 121.152 120.400 -0.098 0.000 2.488 281 D HA -0.105 4.535 4.640 0.000 0.000 0.238 281 D C 1.124 177.385 176.300 -0.065 0.000 1.138 281 D CA 0.294 54.265 54.000 -0.048 0.000 0.873 281 D CB 0.848 41.639 40.800 -0.015 0.000 1.183 281 D HN 0.602 nan 8.370 nan 0.000 0.458 282 E N 2.318 122.499 120.200 -0.033 0.000 2.097 282 E HA -0.208 4.142 4.350 0.000 0.000 0.196 282 E C 1.801 178.386 176.600 -0.026 0.000 1.000 282 E CA 1.424 57.805 56.400 -0.031 0.000 0.804 282 E CB -0.239 29.457 29.700 -0.007 0.000 0.740 282 E HN 0.720 nan 8.360 nan 0.000 0.454 283 G N 1.006 109.808 108.800 0.003 0.000 2.404 283 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 283 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 283 G C 1.556 176.451 174.900 -0.009 0.000 1.174 283 G CA 0.696 45.821 45.100 0.041 0.000 0.780 283 G HN 0.238 nan 8.290 nan 0.000 0.537 284 M N -0.278 119.217 119.600 -0.174 0.000 2.108 284 M HA -0.051 4.429 4.480 0.000 0.000 0.261 284 M C 2.420 178.559 176.300 -0.268 0.000 1.066 284 M CA 1.265 56.192 55.300 -0.622 0.000 1.107 284 M CB -0.156 31.980 32.600 -0.774 0.000 1.356 284 M HN 0.265 nan 8.290 nan 0.000 0.406 285 L N 0.608 121.731 121.223 -0.167 0.000 2.046 285 L HA -0.214 4.126 4.340 0.000 0.000 0.208 285 L C 2.330 179.155 176.870 -0.075 0.000 1.077 285 L CA 1.896 56.667 54.840 -0.115 0.000 0.747 285 L CB -0.894 41.103 42.059 -0.104 0.000 0.896 285 L HN 0.326 nan 8.230 nan 0.000 0.432 286 Q N -0.786 118.985 119.800 -0.049 0.000 2.084 286 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 286 Q C 2.302 178.300 176.000 -0.004 0.000 0.978 286 Q CA 2.207 57.997 55.803 -0.021 0.000 0.844 286 Q CB -0.303 28.434 28.738 -0.002 0.000 0.898 286 Q HN 0.574 nan 8.270 nan 0.000 0.426 287 S N 0.006 115.725 115.700 0.033 0.000 2.368 287 S HA -0.112 4.358 4.470 0.000 0.000 0.225 287 S C 1.847 176.475 174.600 0.047 0.000 1.030 287 S CA 1.075 59.344 58.200 0.116 0.000 0.999 287 S CB -0.361 63.026 63.200 0.313 0.000 0.844 287 S HN 0.349 nan 8.310 nan 0.000 0.459 288 L N 0.908 122.120 121.223 -0.019 0.000 2.012 288 L HA -0.118 4.222 4.340 0.000 0.000 0.210 288 L C 2.521 179.295 176.870 -0.161 0.000 1.073 288 L CA 1.341 56.056 54.840 -0.208 0.000 0.748 288 L CB -0.422 41.515 42.059 -0.205 0.000 0.891 288 L HN 0.363 nan 8.230 nan 0.000 0.431 289 M N -1.151 118.392 119.600 -0.096 0.000 2.460 289 M HA -0.184 4.296 4.480 0.000 0.000 0.263 289 M C 1.420 177.681 176.300 -0.065 0.000 1.071 289 M CA 1.399 56.656 55.300 -0.072 0.000 1.096 289 M CB -0.151 32.418 32.600 -0.052 0.000 1.408 289 M HN 0.240 nan 8.290 nan 0.000 0.463 290 E N -0.112 120.047 120.200 -0.070 0.000 2.474 290 E HA 0.195 4.545 4.350 0.000 0.000 0.195 290 E C 0.004 176.547 176.600 -0.095 0.000 1.039 290 E CA -0.217 56.148 56.400 -0.059 0.000 0.881 290 E CB 0.462 30.143 29.700 -0.033 0.000 0.970 290 E HN 0.420 nan 8.360 nan 0.000 0.486 291 L N 2.477 123.600 121.223 -0.166 0.000 2.436 291 L HA 0.257 4.597 4.340 0.000 0.000 0.265 291 L C -2.034 174.777 176.870 -0.098 0.000 1.168 291 L CA -1.982 52.700 54.840 -0.264 0.000 0.815 291 L CB 0.050 41.733 42.059 -0.626 0.000 1.109 291 L HN -0.118 nan 8.230 nan 0.000 0.462 292 P HA 0.136 nan 4.420 nan 0.000 0.279 292 P C -0.517 176.857 177.300 0.124 0.000 1.252 292 P CA -0.488 62.645 63.100 0.055 0.000 0.811 292 P CB 1.064 32.800 31.700 0.060 0.000 1.035 293 D N -0.465 119.980 120.400 0.075 0.000 2.144 293 D HA -0.083 4.557 4.640 0.000 0.000 0.200 293 D C 0.840 177.187 176.300 0.078 0.000 0.978 293 D CA 1.336 55.378 54.000 0.069 0.000 0.833 293 D CB 0.229 41.049 40.800 0.034 0.000 0.961 293 D HN 0.510 nan 8.370 nan 0.000 0.470 294 Q N 0.635 120.483 119.800 0.079 0.000 2.293 294 Q HA 0.048 4.388 4.340 0.000 0.000 0.251 294 Q C -0.375 175.697 176.000 0.120 0.000 0.930 294 Q CA -0.662 55.192 55.803 0.085 0.000 0.893 294 Q CB 0.619 29.396 28.738 0.065 0.000 1.215 294 Q HN 0.148 nan 8.270 nan 0.000 0.425 295 Y N 2.702 122.986 120.300 -0.028 0.000 2.544 295 Y HA 0.091 4.641 4.550 0.000 0.000 0.330 295 Y C -0.471 175.447 175.900 0.030 0.000 1.136 295 Y CA 0.251 58.305 58.100 -0.077 0.000 1.417 295 Y CB 0.546 38.939 38.460 -0.112 0.000 1.229 295 Y HN 0.736 nan 8.280 nan 0.000 0.532 296 N N 6.182 124.622 118.700 -0.435 0.000 2.549 296 N HA -0.021 4.719 4.740 0.000 0.000 0.281 296 N C -0.015 175.249 175.510 -0.411 0.000 1.084 296 N CA -0.421 52.448 53.050 -0.302 0.000 0.862 296 N CB 0.393 38.851 38.487 -0.048 0.000 1.333 296 N HN 0.831 nan 8.380 nan 0.000 0.523 297 Y N 4.311 124.265 120.300 -0.576 0.000 2.030 297 Y HA -0.106 4.444 4.550 0.000 0.000 0.274 297 Y C 2.037 177.905 175.900 -0.053 0.000 1.153 297 Y CA 2.811 60.709 58.100 -0.337 0.000 1.115 297 Y CB -0.639 37.780 38.460 -0.070 0.000 0.969 297 Y HN 0.595 nan 8.280 nan 0.000 0.488 298 G N 0.093 108.790 108.800 -0.172 0.000 2.505 298 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 298 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 298 G C 1.657 176.444 174.900 -0.189 0.000 1.145 298 G CA 1.534 46.514 45.100 -0.200 0.000 0.761 298 G HN 0.503 nan 8.290 nan 0.000 0.571 299 M N -1.189 118.341 119.600 -0.116 0.000 2.175 299 M HA 0.074 4.555 4.480 0.000 0.000 0.264 299 M C 2.309 178.523 176.300 -0.143 0.000 1.063 299 M CA 1.025 56.261 55.300 -0.106 0.000 1.119 299 M CB -0.127 32.415 32.600 -0.096 0.000 1.377 299 M HN 0.319 nan 8.290 nan 0.000 0.415 300 Y N -0.412 119.766 120.300 -0.202 0.000 2.395 300 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 300 Y C 2.526 178.368 175.900 -0.096 0.000 1.123 300 Y CA 0.968 58.995 58.100 -0.121 0.000 1.227 300 Y CB -0.351 38.029 38.460 -0.133 0.000 1.012 300 Y HN 0.214 nan 8.280 nan 0.000 0.552 301 A N 0.240 122.945 122.820 -0.192 0.000 1.930 301 A HA -0.222 4.098 4.320 0.000 0.000 0.217 301 A C 2.086 179.649 177.584 -0.034 0.000 1.175 301 A CA 1.871 53.798 52.037 -0.183 0.000 0.627 301 A CB -0.502 18.182 19.000 -0.526 0.000 0.815 301 A HN 0.334 nan 8.150 nan 0.000 0.443 302 K N -0.603 119.767 120.400 -0.051 0.000 2.063 302 K HA -0.159 4.161 4.320 0.000 0.000 0.208 302 K C 1.623 178.221 176.600 -0.002 0.000 1.048 302 K CA 1.877 58.149 56.287 -0.025 0.000 0.928 302 K CB -0.666 31.813 32.500 -0.035 0.000 0.713 302 K HN 0.362 nan 8.250 nan 0.000 0.442 303 F N 0.808 120.704 119.950 -0.091 0.000 2.126 303 F HA -0.119 4.408 4.527 0.000 0.000 0.299 303 F C 1.695 177.504 175.800 0.015 0.000 1.096 303 F CA 1.726 59.721 58.000 -0.009 0.000 1.255 303 F CB -0.111 38.842 39.000 -0.078 0.000 0.997 303 F HN 0.013 nan 8.300 nan 0.000 0.479 304 I N 0.261 120.894 120.570 0.105 0.000 2.315 304 I HA -0.319 3.851 4.170 0.000 0.000 0.248 304 I C 1.815 177.807 176.117 -0.208 0.000 1.117 304 I CA 1.720 62.965 61.300 -0.092 0.000 1.404 304 I CB -0.648 37.159 38.000 -0.321 0.000 1.071 304 I HN 0.199 nan 8.210 nan 0.000 0.419 305 N N 0.447 119.062 118.700 -0.140 0.000 2.188 305 N HA -0.166 4.574 4.740 0.000 0.000 0.184 305 N C 1.294 176.680 175.510 -0.207 0.000 1.018 305 N CA 1.115 54.104 53.050 -0.102 0.000 0.858 305 N CB 0.058 38.539 38.487 -0.009 0.000 0.989 305 N HN 0.271 nan 8.380 nan 0.000 0.426 306 D N -0.583 119.609 120.400 -0.346 0.000 2.137 306 D HA -0.062 4.578 4.640 0.000 0.000 0.202 306 D C 0.986 176.825 176.300 -0.769 0.000 0.970 306 D CA 1.195 54.829 54.000 -0.609 0.000 0.837 306 D CB -0.043 40.226 40.800 -0.884 0.000 0.981 306 D HN 0.368 nan 8.370 nan 0.000 0.475 307 Y N -0.219 119.822 120.300 -0.432 0.000 2.462 307 Y HA 0.420 4.970 4.550 0.000 0.000 0.253 307 Y C 1.313 177.086 175.900 -0.212 0.000 1.095 307 Y CA 0.363 58.219 58.100 -0.405 0.000 1.283 307 Y CB 1.052 39.053 38.460 -0.765 0.000 1.138 307 Y HN -0.032 nan 8.280 nan 0.000 0.522 308 G N -0.741 108.013 108.800 -0.077 0.000 2.459 308 G HA2 -0.156 3.805 3.960 0.000 0.000 0.685 308 G HA3 -0.156 3.805 3.960 0.000 0.000 0.685 308 G C 0.325 175.229 174.900 0.007 0.000 1.303 308 G CA -0.233 44.865 45.100 -0.003 0.000 0.907 308 G HN -0.088 nan 8.290 nan 0.000 0.632 309 T N -0.079 114.501 114.554 0.044 0.000 2.985 309 T HA 0.205 4.556 4.350 0.000 0.000 0.266 309 T C 0.678 175.351 174.700 -0.046 0.000 1.076 309 T CA 2.207 64.329 62.100 0.037 0.000 1.135 309 T CB -0.203 68.793 68.868 0.214 0.000 0.890 309 T HN 0.605 nan 8.240 nan 0.000 0.480 310 H N -1.441 117.752 119.070 0.205 0.000 3.017 310 H HA 0.509 5.065 4.556 0.000 0.000 0.346 310 H C -1.412 174.100 175.328 0.307 0.000 1.286 310 H CA -1.128 55.058 56.048 0.231 0.000 1.120 310 H CB 1.217 31.112 29.762 0.223 0.000 1.860 310 H HN 0.173 nan 8.280 nan 0.000 0.542 311 Y N -1.038 119.404 120.300 0.238 0.000 2.576 311 Y HA 0.668 5.219 4.550 0.000 0.000 0.346 311 Y C -1.192 174.847 175.900 0.231 0.000 1.018 311 Y CA -1.516 56.700 58.100 0.192 0.000 1.050 311 Y CB 0.752 39.245 38.460 0.056 0.000 1.280 311 Y HN 0.468 nan 8.280 nan 0.000 0.474 312 I N 2.217 122.922 120.570 0.226 0.000 2.428 312 I HA 0.210 4.380 4.170 0.000 0.000 0.289 312 I C 0.782 177.000 176.117 0.169 0.000 1.019 312 I CA -0.009 61.372 61.300 0.134 0.000 1.351 312 I CB 1.949 40.020 38.000 0.119 0.000 1.412 312 I HN 0.994 nan 8.210 nan 0.000 0.513 313 T N -0.120 114.453 114.554 0.032 0.000 2.990 313 T HA 0.213 4.563 4.350 0.000 0.000 0.249 313 T C 0.474 175.157 174.700 -0.030 0.000 1.039 313 T CA 0.253 62.381 62.100 0.047 0.000 1.036 313 T CB 0.226 69.082 68.868 -0.019 0.000 0.994 313 T HN 0.665 nan 8.240 nan 0.000 0.489 314 S N -1.288 114.326 115.700 -0.142 0.000 2.636 314 S HA 0.806 5.277 4.470 0.000 0.000 0.268 314 S C -0.272 173.938 174.600 -0.651 0.000 1.159 314 S CA -0.272 57.652 58.200 -0.459 0.000 0.815 314 S CB 1.413 64.422 63.200 -0.319 0.000 1.130 314 S HN 1.321 nan 8.310 nan 0.000 0.471 315 G N 0.229 108.392 108.800 -1.061 0.000 2.398 315 G HA2 0.464 4.424 3.960 0.000 0.000 0.251 315 G HA3 0.464 4.424 3.960 0.000 0.000 0.251 315 G C -1.374 173.190 174.900 -0.560 0.000 1.277 315 G CA -0.122 44.603 45.100 -0.624 0.000 0.927 315 G HN 1.276 nan 8.290 nan 0.000 0.477 316 S N 0.213 115.870 115.700 -0.071 0.000 2.566 316 S HA 0.781 5.251 4.470 0.000 0.000 0.298 316 S C -0.018 174.739 174.600 0.262 0.000 1.083 316 S CA -0.709 57.558 58.200 0.112 0.000 0.978 316 S CB 1.452 64.721 63.200 0.114 0.000 1.073 316 S HN 0.565 nan 8.310 nan 0.000 0.491 317 M N 1.963 121.654 119.600 0.151 0.000 2.444 317 M HA 0.729 5.209 4.480 0.000 0.000 0.319 317 M C 0.789 177.100 176.300 0.018 0.000 1.183 317 M CA -0.107 55.236 55.300 0.073 0.000 1.032 317 M CB 0.756 33.334 32.600 -0.036 0.000 1.569 317 M HN 0.996 nan 8.290 nan 0.000 0.468 318 G N 0.173 108.983 108.800 0.017 0.000 2.373 318 G HA2 0.488 4.449 3.960 0.000 0.000 0.250 318 G HA3 0.488 4.449 3.960 0.000 0.000 0.250 318 G C -1.089 173.844 174.900 0.056 0.000 1.304 318 G CA -0.142 44.953 45.100 -0.008 0.000 0.948 318 G HN 1.081 nan 8.290 nan 0.000 0.474 319 G N -1.354 107.523 108.800 0.128 0.000 2.554 319 G HA2 0.772 4.732 3.960 0.000 0.000 0.306 319 G HA3 0.772 4.732 3.960 0.000 0.000 0.306 319 G C -1.730 173.423 174.900 0.422 0.000 1.320 319 G CA 0.399 45.679 45.100 0.301 0.000 0.800 319 G HN 2.008 nan 8.290 nan 0.000 0.481 320 I N -3.069 117.718 120.570 0.360 0.000 2.686 320 I HA 0.805 4.975 4.170 0.000 0.000 0.295 320 I C -1.939 173.898 176.117 -0.466 0.000 1.114 320 I CA -1.411 59.850 61.300 -0.064 0.000 1.038 320 I CB 2.306 40.305 38.000 -0.003 0.000 1.238 320 I HN 0.488 nan 8.210 nan 0.000 0.420 321 Y N 3.538 123.273 120.300 -0.942 0.000 2.326 321 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 321 Y C -0.569 174.940 175.900 -0.652 0.000 0.962 321 Y CA -0.576 56.904 58.100 -1.033 0.000 1.167 321 Y CB 1.542 39.136 38.460 -1.444 0.000 1.148 321 Y HN 0.798 nan 8.280 nan 0.000 0.463 322 E N 4.874 124.865 120.200 -0.347 0.000 2.151 322 E HA 0.336 4.686 4.350 0.000 0.000 0.275 322 E C -1.766 174.742 176.600 -0.152 0.000 0.936 322 E CA -0.578 55.771 56.400 -0.085 0.000 0.777 322 E CB 0.938 30.626 29.700 -0.021 0.000 1.108 322 E HN 0.637 nan 8.360 nan 0.000 0.401 323 Y N 3.256 123.645 120.300 0.148 0.000 2.429 323 Y HA 0.499 5.050 4.550 0.000 0.000 0.342 323 Y C -0.076 175.913 175.900 0.147 0.000 1.004 323 Y CA -0.812 57.370 58.100 0.137 0.000 1.075 323 Y CB 1.575 40.086 38.460 0.085 0.000 1.214 323 Y HN 0.406 nan 8.280 nan 0.000 0.455 324 I N 4.666 125.419 120.570 0.304 0.000 2.468 324 I HA 0.268 4.439 4.170 0.000 0.000 0.284 324 I C -1.119 175.107 176.117 0.181 0.000 1.038 324 I CA -0.407 61.031 61.300 0.230 0.000 1.083 324 I CB 1.130 39.246 38.000 0.193 0.000 1.223 324 I HN 0.359 nan 8.210 nan 0.000 0.443 325 L N 6.404 127.718 121.223 0.151 0.000 2.371 325 L HA 0.484 4.824 4.340 0.000 0.000 0.272 325 L C -0.327 176.566 176.870 0.040 0.000 1.124 325 L CA -0.876 54.006 54.840 0.070 0.000 0.816 325 L CB 1.081 43.158 42.059 0.031 0.000 1.129 325 L HN 0.241 nan 8.230 nan 0.000 0.448 326 V N 4.837 124.727 119.914 -0.039 0.000 2.334 326 V HA 0.448 4.569 4.120 0.000 0.000 0.281 326 V C 0.118 176.098 176.094 -0.189 0.000 1.016 326 V CA -0.201 62.025 62.300 -0.124 0.000 0.832 326 V CB 1.329 33.094 31.823 -0.096 0.000 0.999 326 V HN 0.518 nan 8.190 nan 0.000 0.439 327 I N 3.077 123.483 120.570 -0.274 0.000 2.693 327 I HA 0.499 4.669 4.170 0.000 0.000 0.303 327 I C -0.624 175.198 176.117 -0.492 0.000 1.025 327 I CA -0.557 60.560 61.300 -0.305 0.000 1.086 327 I CB 2.280 40.132 38.000 -0.246 0.000 1.268 327 I HN 0.437 nan 8.210 nan 0.000 0.440 328 D N 3.609 123.716 120.400 -0.488 0.000 2.460 328 D HA 0.253 4.894 4.640 0.000 0.000 0.232 328 D C 0.766 176.834 176.300 -0.387 0.000 1.079 328 D CA -0.295 53.308 54.000 -0.662 0.000 0.864 328 D CB 0.930 41.410 40.800 -0.533 0.000 1.048 328 D HN 0.343 nan 8.370 nan 0.000 0.523 329 K N 1.770 121.978 120.400 -0.320 0.000 2.007 329 K HA -0.331 3.989 4.320 0.000 0.000 0.231 329 K C 1.786 178.320 176.600 -0.109 0.000 1.044 329 K CA 2.131 58.334 56.287 -0.141 0.000 0.996 329 K CB -0.246 32.234 32.500 -0.033 0.000 0.738 329 K HN 0.466 nan 8.250 nan 0.000 0.447 330 A N 1.364 124.126 122.820 -0.097 0.000 2.139 330 A HA -0.222 4.098 4.320 0.000 0.000 0.221 330 A C 1.729 179.271 177.584 -0.070 0.000 1.159 330 A CA 1.590 53.591 52.037 -0.061 0.000 0.662 330 A CB -0.319 18.651 19.000 -0.050 0.000 0.796 330 A HN 0.225 nan 8.150 nan 0.000 0.463 331 K N -0.720 119.615 120.400 -0.109 0.000 1.974 331 K HA -0.046 4.274 4.320 0.000 0.000 0.211 331 K C 2.082 178.640 176.600 -0.071 0.000 1.039 331 K CA 1.225 57.453 56.287 -0.098 0.000 0.947 331 K CB -0.953 31.465 32.500 -0.137 0.000 0.735 331 K HN 0.546 nan 8.250 nan 0.000 0.441 332 M N 1.744 121.296 119.600 -0.080 0.000 2.128 332 M HA -0.312 4.168 4.480 0.000 0.000 0.253 332 M C 1.848 178.138 176.300 -0.016 0.000 1.079 332 M CA 1.804 57.077 55.300 -0.046 0.000 1.082 332 M CB -0.183 32.386 32.600 -0.050 0.000 1.335 332 M HN 0.205 nan 8.290 nan 0.000 0.401 333 E N 0.113 120.303 120.200 -0.015 0.000 2.072 333 E HA -0.276 4.074 4.350 0.000 0.000 0.218 333 E C 1.849 178.446 176.600 -0.005 0.000 1.051 333 E CA 2.784 59.184 56.400 -0.000 0.000 0.880 333 E CB -0.254 29.443 29.700 -0.005 0.000 0.783 333 E HN 0.750 nan 8.360 nan 0.000 0.473 334 S N 1.154 116.844 115.700 -0.016 0.000 2.363 334 S HA -0.162 4.308 4.470 0.000 0.000 0.218 334 S C 1.431 176.023 174.600 -0.013 0.000 1.035 334 S CA 1.294 59.485 58.200 -0.014 0.000 1.043 334 S CB -1.127 62.060 63.200 -0.021 0.000 0.986 334 S HN 0.272 nan 8.310 nan 0.000 0.423 382 K N -0.865 119.531 120.400 -0.006 0.000 2.362 382 K HA 0.523 4.843 4.320 0.000 0.000 0.203 382 K C 0.543 177.136 176.600 -0.013 0.000 1.198 382 K CA 0.673 56.956 56.287 -0.008 0.000 0.908 382 K CB 1.287 33.783 32.500 -0.008 0.000 1.236 382 K HN 0.162 nan 8.250 nan 0.000 0.487 383 A N -0.039 122.769 122.820 -0.020 0.000 4.978 383 A HA 0.411 4.731 4.320 0.000 0.000 0.137 383 A C -0.737 176.826 177.584 -0.035 0.000 0.956 383 A CA -0.099 51.923 52.037 -0.024 0.000 1.577 383 A CB -0.167 18.821 19.000 -0.021 0.000 2.444 383 A HN 0.129 nan 8.150 nan 0.000 1.089 384 M N -1.645 117.933 119.600 -0.037 0.000 2.763 384 M HA -0.185 4.295 4.480 0.000 0.000 0.178 384 M C 0.757 177.020 176.300 -0.062 0.000 0.620 384 M CA 1.228 56.502 55.300 -0.044 0.000 0.594 384 M CB -2.285 30.292 32.600 -0.039 0.000 2.167 384 M HN 2.457 nan 8.290 nan 0.000 0.512 385 A N -1.142 121.635 122.820 -0.072 0.000 2.822 385 A HA -0.136 4.184 4.320 0.000 0.000 0.287 385 A C 0.445 177.966 177.584 -0.104 0.000 1.479 385 A CA 0.850 52.824 52.037 -0.104 0.000 0.779 385 A CB -1.740 17.181 19.000 -0.131 0.000 1.022 385 A HN 1.280 nan 8.150 nan 0.000 0.532 386 V N 0.397 120.266 119.914 -0.074 0.000 1.984 386 V HA 0.235 4.355 4.120 0.000 0.000 0.272 386 V C 1.459 177.515 176.094 -0.063 0.000 1.706 386 V CA 1.192 63.454 62.300 -0.064 0.000 1.644 386 V CB -0.530 31.267 31.823 -0.042 0.000 1.509 386 V HN 0.754 nan 8.190 nan 0.000 0.511 387 E N 3.288 123.435 120.200 -0.089 0.000 2.336 387 E HA -0.256 4.094 4.350 0.000 0.000 0.247 387 E C 0.650 177.197 176.600 -0.088 0.000 0.953 387 E CA 2.620 58.968 56.400 -0.087 0.000 0.997 387 E CB 0.008 29.637 29.700 -0.118 0.000 0.972 387 E HN 0.956 nan 8.360 nan 0.000 0.542 388 D N -1.944 118.378 120.400 -0.131 0.000 2.686 388 D HA 0.012 4.652 4.640 0.000 0.000 0.229 388 D C -0.918 175.326 176.300 -0.093 0.000 1.391 388 D CA -0.315 53.618 54.000 -0.112 0.000 0.948 388 D CB -1.280 39.430 40.800 -0.150 0.000 1.513 388 D HN 0.226 nan 8.370 nan 0.000 0.522 389 I N 1.282 121.841 120.570 -0.019 0.000 2.746 389 I HA -0.255 3.915 4.170 0.000 0.000 0.134 389 I C 0.403 176.570 176.117 0.084 0.000 0.886 389 I CA 1.000 62.343 61.300 0.072 0.000 2.771 389 I CB -0.409 37.653 38.000 0.103 0.000 0.564 389 I HN 0.466 nan 8.210 nan 0.000 0.352 390 I N 6.103 126.721 120.570 0.080 0.000 2.359 390 I HA 0.364 4.534 4.170 0.000 0.000 0.294 390 I C 0.340 176.539 176.117 0.136 0.000 0.987 390 I CA -0.335 61.001 61.300 0.060 0.000 1.225 390 I CB 1.410 39.381 38.000 -0.048 0.000 1.366 390 I HN 0.673 nan 8.210 nan 0.000 0.466 391 S N 6.381 122.120 115.700 0.066 0.000 2.536 391 S HA 0.771 5.241 4.470 0.000 0.000 0.298 391 S C -0.718 173.796 174.600 -0.143 0.000 1.083 391 S CA -0.911 57.221 58.200 -0.114 0.000 0.995 391 S CB 2.464 65.471 63.200 -0.322 0.000 1.058 391 S HN 0.647 nan 8.310 nan 0.000 0.488 392 R N 0.858 121.132 120.500 -0.377 0.000 2.621 392 R HA 0.794 5.134 4.340 0.000 0.000 0.292 392 R C -1.856 174.021 176.300 -0.704 0.000 0.969 392 R CA -0.652 55.117 56.100 -0.551 0.000 0.887 392 R CB 1.938 31.696 30.300 -0.904 0.000 1.180 392 R HN 0.732 nan 8.270 nan 0.000 0.450 393 V N 4.611 124.148 119.914 -0.629 0.000 2.760 393 V HA 0.648 4.768 4.120 0.000 0.000 0.309 393 V C -1.347 174.560 176.094 -0.312 0.000 1.077 393 V CA -0.654 61.231 62.300 -0.692 0.000 0.910 393 V CB 2.012 33.234 31.823 -1.001 0.000 1.008 393 V HN 0.836 nan 8.190 nan 0.000 0.424 394 R N 4.132 124.533 120.500 -0.164 0.000 2.621 394 R HA 0.778 5.118 4.340 0.000 0.000 0.292 394 R C 0.012 176.453 176.300 0.234 0.000 0.969 394 R CA -0.075 56.044 56.100 0.031 0.000 0.887 394 R CB 1.936 32.260 30.300 0.040 0.000 1.180 394 R HN 1.490 nan 8.270 nan 0.000 0.450 395 G N 0.841 109.757 108.800 0.193 0.000 2.733 395 G HA2 0.219 4.179 3.960 0.000 0.000 0.686 395 G HA3 0.219 4.179 3.960 0.000 0.000 0.686 395 G C 0.133 175.197 174.900 0.273 0.000 1.373 395 G CA -0.357 44.866 45.100 0.205 0.000 0.838 395 G HN 1.118 nan 8.290 nan 0.000 0.588 396 G N -1.021 107.858 108.800 0.131 0.000 2.728 396 G HA2 0.493 4.454 3.960 0.000 0.000 0.294 396 G HA3 0.493 4.454 3.960 0.000 0.000 0.294 396 G C 0.121 175.112 174.900 0.153 0.000 1.342 396 G CA 0.706 45.886 45.100 0.133 0.000 0.866 396 G HN 3.086 nan 8.290 nan 0.000 0.534 397 S N -1.893 113.893 115.700 0.143 0.000 2.542 397 S HA 0.728 5.198 4.470 0.000 0.000 0.276 397 S C -0.231 174.413 174.600 0.073 0.000 1.148 397 S CA 0.513 58.781 58.200 0.113 0.000 0.886 397 S CB 1.422 64.672 63.200 0.083 0.000 1.109 397 S HN 2.288 nan 8.310 nan 0.000 0.458 398 S N 0.828 116.554 115.700 0.043 0.000 2.550 398 S HA 0.538 5.008 4.470 0.000 0.000 0.285 398 S C 0.802 175.362 174.600 -0.065 0.000 1.326 398 S CA 1.372 59.525 58.200 -0.078 0.000 1.037 398 S CB -0.456 62.716 63.200 -0.047 0.000 0.838 398 S HN 2.345 nan 8.310 nan 0.000 0.519 414 R N -0.011 120.642 120.500 0.255 0.000 2.334 414 R HA 0.123 4.463 4.340 0.000 0.000 0.220 414 R C 1.751 178.173 176.300 0.203 0.000 0.917 414 R CA 0.837 57.078 56.100 0.235 0.000 1.073 414 R CB -0.214 30.153 30.300 0.111 0.000 1.056 414 R HN 0.370 nan 8.270 nan 0.000 0.506 415 S N -0.626 115.173 115.700 0.165 0.000 2.500 415 S HA -0.175 4.295 4.470 0.000 0.000 0.239 415 S C 1.673 176.382 174.600 0.181 0.000 0.989 415 S CA 0.293 58.557 58.200 0.107 0.000 0.951 415 S CB -0.341 62.869 63.200 0.016 0.000 0.759 415 S HN 0.590 nan 8.310 nan 0.000 0.523 416 W N 2.732 124.102 121.300 0.117 0.000 2.335 416 W HA 0.011 4.671 4.660 0.000 0.000 0.311 416 W C 2.290 178.856 176.519 0.079 0.000 1.213 416 W CA 1.585 59.022 57.345 0.152 0.000 1.274 416 W CB -1.028 28.625 29.460 0.323 0.000 1.148 416 W HN 0.278 nan 8.180 nan 0.000 0.498 417 G N 0.366 109.206 108.800 0.066 0.000 2.446 417 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 417 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 417 G C 1.616 176.383 174.900 -0.222 0.000 1.168 417 G CA 1.274 46.247 45.100 -0.212 0.000 0.771 417 G HN 0.316 nan 8.290 nan 0.000 0.551 418 R N 0.392 120.839 120.500 -0.088 0.000 2.075 418 R HA -0.032 4.309 4.340 0.000 0.000 0.232 418 R C 2.969 179.240 176.300 -0.048 0.000 1.126 418 R CA 1.575 57.640 56.100 -0.059 0.000 0.963 418 R CB -0.195 30.103 30.300 -0.003 0.000 0.858 418 R HN 0.532 nan 8.270 nan 0.000 0.435 419 S N 0.141 115.814 115.700 -0.045 0.000 2.524 419 S HA 0.002 4.472 4.470 0.000 0.000 0.216 419 S C 1.822 176.361 174.600 -0.101 0.000 0.987 419 S CA -0.031 58.182 58.200 0.023 0.000 0.909 419 S CB 0.074 63.308 63.200 0.057 0.000 0.781 419 S HN 0.146 nan 8.310 nan 0.000 0.521 420 L N 2.349 123.389 121.223 -0.305 0.000 2.012 420 L HA 0.069 4.409 4.340 0.000 0.000 0.210 420 L C 2.423 179.094 176.870 -0.332 0.000 1.073 420 L CA 2.020 56.620 54.840 -0.400 0.000 0.748 420 L CB -0.900 40.711 42.059 -0.745 0.000 0.891 420 L HN 0.333 nan 8.230 nan 0.000 0.431 421 K N -1.694 118.422 120.400 -0.473 0.000 2.160 421 K HA -0.238 4.082 4.320 0.000 0.000 0.206 421 K C 1.675 177.941 176.600 -0.558 0.000 1.047 421 K CA 2.040 57.988 56.287 -0.564 0.000 0.930 421 K CB -0.231 31.753 32.500 -0.859 0.000 0.720 421 K HN 0.474 nan 8.250 nan 0.000 0.450 422 Y N -0.753 119.514 120.300 -0.055 0.000 2.482 422 Y HA 0.174 4.724 4.550 0.000 0.000 0.270 422 Y C -0.012 175.874 175.900 -0.022 0.000 1.152 422 Y CA 0.112 58.193 58.100 -0.032 0.000 1.292 422 Y CB 0.311 38.781 38.460 0.016 0.000 1.070 422 Y HN 0.048 nan 8.280 nan 0.000 0.528 423 N N 0.423 119.146 118.700 0.038 0.000 2.664 423 N HA 0.162 4.902 4.740 0.000 0.000 0.287 423 N C -3.023 172.492 175.510 0.008 0.000 1.869 423 N CA -1.124 51.950 53.050 0.040 0.000 0.832 423 N CB 1.315 39.843 38.487 0.068 0.000 1.293 423 N HN -0.018 nan 8.380 nan 0.000 0.498 424 P HA 0.253 nan 4.420 nan 0.000 0.278 424 P C -0.280 177.035 177.300 0.024 0.000 1.266 424 P CA -0.383 62.711 63.100 -0.011 0.000 0.807 424 P CB 1.466 33.146 31.700 -0.033 0.000 1.094 425 V N -2.122 117.822 119.914 0.051 0.000 3.103 425 V HA 0.550 4.670 4.120 0.000 0.000 0.318 425 V C -0.172 175.969 176.094 0.079 0.000 1.114 425 V CA -1.078 61.258 62.300 0.059 0.000 1.020 425 V CB 1.465 33.337 31.823 0.082 0.000 1.085 425 V HN 0.221 nan 8.190 nan 0.000 0.446 426 V N 3.485 123.440 119.914 0.068 0.000 2.530 426 V HA 0.512 4.633 4.120 0.000 0.000 0.282 426 V C 0.225 176.454 176.094 0.226 0.000 1.048 426 V CA 0.162 62.535 62.300 0.122 0.000 0.997 426 V CB 0.554 32.359 31.823 -0.031 0.000 0.987 426 V HN 0.924 nan 8.190 nan 0.000 0.477 427 I N -0.136 120.622 120.570 0.314 0.000 3.095 427 I HA 0.665 4.835 4.170 0.000 0.000 0.310 427 I C -0.644 175.635 176.117 0.269 0.000 1.196 427 I CA -1.028 60.472 61.300 0.333 0.000 0.985 427 I CB 2.337 40.465 38.000 0.213 0.000 1.250 427 I HN 0.470 nan 8.210 nan 0.000 0.446 428 D N 2.427 122.891 120.400 0.106 0.000 2.697 428 D HA -0.222 4.418 4.640 0.000 0.000 0.235 428 D C -0.754 175.510 176.300 -0.059 0.000 1.167 428 D CA 1.481 55.455 54.000 -0.043 0.000 0.656 428 D CB -1.234 39.562 40.800 -0.007 0.000 1.025 428 D HN 0.563 nan 8.370 nan 0.000 0.419 429 F N -1.306 118.567 119.950 -0.128 0.000 2.432 429 F HA 0.690 5.217 4.527 0.000 0.000 0.329 429 F C 0.622 176.311 175.800 -0.184 0.000 1.076 429 F CA -1.159 56.736 58.000 -0.174 0.000 1.018 429 F CB 1.107 40.035 39.000 -0.120 0.000 1.201 429 F HN -0.219 nan 8.300 nan 0.000 0.489 430 E N 2.897 123.095 120.200 -0.003 0.000 2.222 430 E HA 0.590 4.940 4.350 0.000 0.000 0.272 430 E C -0.672 175.941 176.600 0.022 0.000 0.982 430 E CA -1.074 55.289 56.400 -0.062 0.000 0.842 430 E CB 2.085 31.727 29.700 -0.097 0.000 1.144 430 E HN 0.799 nan 8.360 nan 0.000 0.397 431 M N -0.027 119.549 119.600 -0.040 0.000 2.569 431 M HA 0.482 4.962 4.480 0.000 0.000 0.279 431 M C -1.495 174.751 176.300 -0.090 0.000 1.253 431 M CA -1.048 54.219 55.300 -0.056 0.000 0.867 431 M CB 2.340 34.974 32.600 0.056 0.000 1.727 431 M HN 0.123 nan 8.290 nan 0.000 0.467 432 Q N 0.860 120.501 119.800 -0.265 0.000 2.377 432 Q HA 0.626 4.966 4.340 0.000 0.000 0.271 432 Q C -2.744 173.213 176.000 -0.073 0.000 1.077 432 Q CA -1.636 54.044 55.803 -0.205 0.000 0.820 432 Q CB 2.369 30.868 28.738 -0.398 0.000 1.347 432 Q HN 0.445 nan 8.270 nan 0.000 0.444 433 P HA -0.045 nan 4.420 nan 0.000 0.265 433 P C 0.991 178.181 177.300 -0.183 0.000 1.187 433 P CA -0.030 62.796 63.100 -0.457 0.000 0.766 433 P CB 0.463 31.871 31.700 -0.486 0.000 0.820 434 I N 3.711 124.248 120.570 -0.055 0.000 2.290 434 I HA -0.304 3.866 4.170 0.000 0.000 0.253 434 I C 2.180 178.329 176.117 0.053 0.000 1.112 434 I CA 1.835 63.220 61.300 0.142 0.000 1.377 434 I CB -0.802 37.300 38.000 0.169 0.000 1.060 434 I HN 0.503 nan 8.210 nan 0.000 0.428 435 H N -1.150 117.971 119.070 0.085 0.000 2.495 435 H HA 0.028 4.584 4.556 0.000 0.000 0.287 435 H C 1.404 176.744 175.328 0.019 0.000 1.033 435 H CA 0.832 56.897 56.048 0.027 0.000 1.307 435 H CB -0.407 29.364 29.762 0.014 0.000 1.401 435 H HN 0.373 nan 8.280 nan 0.000 0.555 436 E N 1.267 121.372 120.200 -0.160 0.000 2.338 436 E HA -0.058 4.292 4.350 0.000 0.000 0.197 436 E C 2.208 178.824 176.600 0.026 0.000 1.007 436 E CA 0.290 56.699 56.400 0.015 0.000 0.849 436 E CB -0.069 29.679 29.700 0.080 0.000 0.774 436 E HN 0.318 nan 8.360 nan 0.000 0.506 437 V N 1.304 121.108 119.914 -0.183 0.000 2.594 437 V HA -0.212 3.908 4.120 0.000 0.000 0.253 437 V C 1.785 177.738 176.094 -0.235 0.000 1.069 437 V CA 1.535 63.532 62.300 -0.504 0.000 1.082 437 V CB -0.130 31.172 31.823 -0.868 0.000 0.680 437 V HN 0.244 nan 8.190 nan 0.000 0.469 438 L N -2.298 118.844 121.223 -0.135 0.000 2.728 438 L HA 0.415 4.756 4.340 0.000 0.000 0.238 438 L C 1.897 178.723 176.870 -0.074 0.000 1.143 438 L CA 0.829 55.609 54.840 -0.099 0.000 0.937 438 L CB -0.619 41.380 42.059 -0.100 0.000 1.225 438 L HN -0.013 nan 8.230 nan 0.000 0.507 439 R N -0.934 119.511 120.500 -0.092 0.000 2.093 439 R HA 0.039 4.379 4.340 0.000 0.000 0.224 439 R C 0.647 176.766 176.300 -0.303 0.000 1.101 439 R CA 1.146 57.131 56.100 -0.192 0.000 0.979 439 R CB 0.010 30.161 30.300 -0.249 0.000 0.877 439 R HN 0.549 nan 8.270 nan 0.000 0.441 440 H N -1.331 117.744 119.070 0.009 0.000 3.542 440 H HA 0.129 4.685 4.556 0.000 0.000 0.159 440 H C -0.113 175.212 175.328 -0.006 0.000 1.583 440 H CA 0.637 56.691 56.048 0.010 0.000 1.628 440 H CB 0.238 30.015 29.762 0.025 0.000 0.792 440 H HN 0.103 nan 8.280 nan 0.000 0.810 441 T N -0.416 114.241 114.554 0.172 0.000 3.580 441 T HA -0.248 4.102 4.350 0.000 0.000 0.402 441 T C 0.348 175.061 174.700 0.022 0.000 0.765 441 T CA 0.722 62.866 62.100 0.073 0.000 2.064 441 T CB -2.101 66.790 68.868 0.039 0.000 1.724 441 T HN 1.064 nan 8.240 nan 0.000 0.719 442 S N 1.479 117.195 115.700 0.027 0.000 3.426 442 S HA -0.202 4.268 4.470 0.000 0.000 0.630 442 S C 0.577 175.169 174.600 -0.013 0.000 2.670 442 S CA 1.362 59.564 58.200 0.003 0.000 3.374 442 S CB -1.656 61.536 63.200 -0.012 0.000 0.296 442 S HN 2.699 nan 8.310 nan 0.000 1.445 443 L N -1.492 119.715 121.223 -0.026 0.000 3.760 443 L HA -0.092 4.249 4.340 0.000 0.000 0.604 443 L C 1.057 177.908 176.870 -0.031 0.000 1.108 443 L CA 1.227 56.045 54.840 -0.036 0.000 0.941 443 L CB -2.367 39.660 42.059 -0.053 0.000 1.244 443 L HN 1.023 nan 8.230 nan 0.000 0.789 444 G N 1.447 110.234 108.800 -0.023 0.000 2.575 444 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 444 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 444 G C -0.182 174.704 174.900 -0.024 0.000 1.262 444 G CA 1.188 46.276 45.100 -0.020 0.000 0.807 444 G HN 0.589 nan 8.290 nan 0.000 0.567 445 P HA -0.163 nan 4.420 nan 0.000 0.226 445 P C 1.651 178.935 177.300 -0.027 0.000 1.154 445 P CA 1.102 64.188 63.100 -0.022 0.000 0.901 445 P CB -0.251 31.436 31.700 -0.023 0.000 0.788 446 L N -1.295 119.906 121.223 -0.036 0.000 2.675 446 L HA -0.028 4.312 4.340 0.000 0.000 0.239 446 L C 2.220 179.065 176.870 -0.042 0.000 1.151 446 L CA 0.440 55.253 54.840 -0.044 0.000 0.905 446 L CB -0.624 41.396 42.059 -0.064 0.000 1.057 446 L HN 0.007 nan 8.230 nan 0.000 0.435 447 E N 1.305 121.484 120.200 -0.035 0.000 2.015 447 E HA -0.165 4.185 4.350 0.000 0.000 0.191 447 E C 2.298 178.877 176.600 -0.035 0.000 0.991 447 E CA 1.431 57.809 56.400 -0.037 0.000 0.802 447 E CB -0.017 29.663 29.700 -0.034 0.000 0.759 447 E HN 0.430 nan 8.360 nan 0.000 0.447 448 A N 1.482 124.285 122.820 -0.029 0.000 2.139 448 A HA -0.208 4.113 4.320 0.000 0.000 0.221 448 A C 1.930 179.500 177.584 -0.023 0.000 1.159 448 A CA 1.392 53.411 52.037 -0.029 0.000 0.662 448 A CB -0.412 18.577 19.000 -0.020 0.000 0.796 448 A HN 0.133 nan 8.150 nan 0.000 0.463 449 K N -0.884 119.515 120.400 -0.002 0.000 2.365 449 K HA -0.073 4.247 4.320 0.000 0.000 0.199 449 K C 2.165 178.771 176.600 0.011 0.000 1.045 449 K CA 0.919 57.233 56.287 0.046 0.000 0.962 449 K CB -0.072 32.459 32.500 0.051 0.000 0.759 449 K HN 0.530 nan 8.250 nan 0.000 0.469 450 R N 1.058 121.538 120.500 -0.033 0.000 2.090 450 R HA -0.090 4.250 4.340 0.000 0.000 0.228 450 R C 2.063 178.300 176.300 -0.105 0.000 1.110 450 R CA 0.998 57.070 56.100 -0.046 0.000 0.973 450 R CB 0.170 30.450 30.300 -0.034 0.000 0.869 450 R HN 0.136 nan 8.270 nan 0.000 0.440 451 Q N 0.528 120.260 119.800 -0.114 0.000 2.050 451 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 451 Q C 1.738 177.620 176.000 -0.197 0.000 0.980 451 Q CA 1.406 57.115 55.803 -0.156 0.000 0.840 451 Q CB -0.324 28.334 28.738 -0.133 0.000 0.898 451 Q HN 0.402 nan 8.270 nan 0.000 0.424 452 N N 0.845 119.421 118.700 -0.205 0.000 2.104 452 N HA -0.153 4.587 4.740 0.000 0.000 0.190 452 N C 1.786 177.112 175.510 -0.308 0.000 1.024 452 N CA 0.725 53.595 53.050 -0.299 0.000 0.853 452 N CB -0.442 37.648 38.487 -0.662 0.000 1.008 452 N HN 0.125 nan 8.380 nan 0.000 0.424 453 L N 1.621 122.728 121.223 -0.192 0.000 2.093 453 L HA -0.026 4.314 4.340 0.000 0.000 0.208 453 L C 2.166 179.036 176.870 0.000 0.000 1.085 453 L CA 1.400 56.262 54.840 0.037 0.000 0.755 453 L CB -0.437 41.682 42.059 0.099 0.000 0.904 453 L HN 0.022 nan 8.230 nan 0.000 0.435 454 R N -0.827 119.560 120.500 -0.189 0.000 2.070 454 R HA -0.190 4.150 4.340 0.000 0.000 0.233 454 R C 2.442 178.662 176.300 -0.133 0.000 1.137 454 R CA 1.841 57.721 56.100 -0.367 0.000 0.945 454 R CB -0.446 29.552 30.300 -0.503 0.000 0.845 454 R HN 0.316 nan 8.270 nan 0.000 0.430 455 R N 0.532 120.953 120.500 -0.133 0.000 2.096 455 R HA -0.173 4.167 4.340 0.000 0.000 0.240 455 R C 2.141 178.512 176.300 0.118 0.000 1.139 455 R CA 1.832 57.864 56.100 -0.112 0.000 0.952 455 R CB -0.313 29.749 30.300 -0.397 0.000 0.854 455 R HN 0.267 nan 8.270 nan 0.000 0.436 456 A N 0.846 123.846 122.820 0.301 0.000 1.933 456 A HA -0.143 4.178 4.320 0.000 0.000 0.218 456 A C 2.038 179.877 177.584 0.426 0.000 1.175 456 A CA 1.206 53.549 52.037 0.510 0.000 0.628 456 A CB -0.566 18.682 19.000 0.412 0.000 0.814 456 A HN 0.401 nan 8.150 nan 0.000 0.444 457 L N 0.369 121.751 121.223 0.265 0.000 2.017 457 L HA -0.164 4.176 4.340 0.000 0.000 0.208 457 L C 1.957 178.982 176.870 0.259 0.000 1.073 457 L CA 2.760 57.745 54.840 0.241 0.000 0.745 457 L CB -0.730 41.446 42.059 0.195 0.000 0.894 457 L HN 0.496 nan 8.230 nan 0.000 0.432 458 D N -1.393 119.113 120.400 0.177 0.000 2.158 458 D HA -0.299 4.341 4.640 0.000 0.000 0.197 458 D C 2.197 178.592 176.300 0.157 0.000 0.995 458 D CA 1.594 55.676 54.000 0.138 0.000 0.846 458 D CB -0.024 40.811 40.800 0.059 0.000 0.941 458 D HN 0.566 nan 8.370 nan 0.000 0.456 459 Q N -1.479 118.437 119.800 0.193 0.000 2.083 459 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 459 Q C 2.007 178.125 176.000 0.197 0.000 0.969 459 Q CA 0.972 56.849 55.803 0.123 0.000 0.838 459 Q CB -0.332 28.420 28.738 0.023 0.000 0.900 459 Q HN 0.529 nan 8.270 nan 0.000 0.436 460 Y N -0.068 120.389 120.300 0.261 0.000 2.207 460 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 460 Y C 1.460 177.464 175.900 0.173 0.000 1.156 460 Y CA 1.092 59.356 58.100 0.274 0.000 1.182 460 Y CB 0.186 38.820 38.460 0.289 0.000 0.979 460 Y HN 0.210 nan 8.280 nan 0.000 0.521 461 L N -0.504 120.937 121.223 0.362 0.000 2.418 461 L HA -0.101 4.240 4.340 0.000 0.000 0.218 461 L C 1.884 178.833 176.870 0.131 0.000 1.125 461 L CA 0.987 55.984 54.840 0.261 0.000 0.835 461 L CB -0.828 41.394 42.059 0.272 0.000 0.953 461 L HN 0.337 nan 8.230 nan 0.000 0.454 462 M N -0.644 119.013 119.600 0.096 0.000 2.254 462 M HA 0.071 4.551 4.480 0.000 0.000 0.265 462 M C 1.540 177.846 176.300 0.010 0.000 1.066 462 M CA 0.450 55.776 55.300 0.044 0.000 1.123 462 M CB -1.192 31.422 32.600 0.025 0.000 1.388 462 M HN 0.146 nan 8.290 nan 0.000 0.425 463 A N 0.000 122.811 122.820 -0.015 0.000 2.254 463 A HA 0.000 4.320 4.320 0.000 0.000 0.244 463 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 463 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486