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_H 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 0.000 176.021 176.094 -0.122 0.000 1.182 99 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 99 V CB 0.000 31.610 31.823 -0.355 0.000 1.184 100 A N 3.127 125.890 122.820 -0.095 0.000 2.577 100 A HA 1.139 5.459 4.320 0.000 0.000 0.297 100 A C 0.146 177.705 177.584 -0.043 0.000 1.060 100 A CA 0.281 52.282 52.037 -0.062 0.000 0.697 100 A CB 1.034 20.006 19.000 -0.046 0.000 1.281 100 A HN 3.218 nan 8.150 nan 0.000 0.402 101 G N 0.635 109.418 108.800 -0.028 0.000 2.331 101 G HA2 0.304 4.264 3.960 0.000 0.000 0.479 101 G HA3 0.304 4.264 3.960 0.000 0.000 0.479 101 G C -3.406 171.492 174.900 -0.003 0.000 1.262 101 G CA -0.207 44.882 45.100 -0.018 0.000 1.029 101 G HN 0.993 nan 8.290 nan 0.000 0.487 102 P HA 0.461 nan 4.420 nan 0.000 0.271 102 P C -0.476 176.814 177.300 -0.017 0.000 1.220 102 P CA 0.145 63.241 63.100 -0.007 0.000 0.768 102 P CB 1.210 32.898 31.700 -0.019 0.000 0.848 103 I N 2.249 122.811 120.570 -0.013 0.000 2.465 103 I HA 0.563 4.733 4.170 0.000 0.000 0.291 103 I C -0.750 175.299 176.117 -0.114 0.000 1.014 103 I CA -1.235 60.015 61.300 -0.083 0.000 1.093 103 I CB 1.898 39.823 38.000 -0.126 0.000 1.267 103 I HN 0.296 nan 8.210 nan 0.000 0.431 104 A N 7.782 130.513 122.820 -0.148 0.000 2.294 104 A HA 0.617 4.937 4.320 0.000 0.000 0.316 104 A C -0.958 176.492 177.584 -0.223 0.000 1.359 104 A CA -0.397 51.553 52.037 -0.146 0.000 0.956 104 A CB 0.414 19.345 19.000 -0.116 0.000 1.155 104 A HN 0.464 nan 8.150 nan 0.000 0.544 105 V N 2.952 122.737 119.914 -0.214 0.000 2.357 105 V HA 0.677 4.797 4.120 0.000 0.000 0.284 105 V C 0.797 176.771 176.094 -0.200 0.000 1.018 105 V CA -0.122 62.020 62.300 -0.263 0.000 0.841 105 V CB 1.279 32.916 31.823 -0.311 0.000 0.991 105 V HN 1.000 nan 8.190 nan 0.000 0.437 106 G N 2.543 111.199 108.800 -0.239 0.000 2.454 106 G HA2 0.748 4.708 3.960 0.000 0.000 0.329 106 G HA3 0.748 4.708 3.960 0.000 0.000 0.329 106 G C -0.564 174.192 174.900 -0.240 0.000 1.177 106 G CA -0.332 44.599 45.100 -0.281 0.000 0.951 106 G HN 1.185 nan 8.290 nan 0.000 0.485 107 C N -1.247 117.900 119.300 -0.255 0.000 3.321 107 C HA 0.741 5.201 4.460 0.000 0.000 0.329 107 C C -1.270 173.609 174.990 -0.185 0.000 1.394 107 C CA -1.652 57.221 59.018 -0.241 0.000 1.291 107 C CB 0.244 27.944 27.740 -0.067 0.000 1.606 107 C HN 0.629 nan 8.230 nan 0.000 0.463 108 Y N 1.238 121.502 120.300 -0.061 0.000 2.346 108 Y HA 0.345 4.895 4.550 0.000 0.000 0.330 108 Y C -1.393 174.496 175.900 -0.019 0.000 1.178 108 Y CA -1.573 56.507 58.100 -0.034 0.000 1.331 108 Y CB -0.142 38.301 38.460 -0.028 0.000 1.253 108 Y HN 0.501 nan 8.280 nan 0.000 0.529 109 P HA -0.292 nan 4.420 nan 0.000 0.216 109 P C 1.178 178.533 177.300 0.091 0.000 1.154 109 P CA 2.852 66.025 63.100 0.122 0.000 0.865 109 P CB 0.145 31.911 31.700 0.109 0.000 0.789 110 A N -1.324 121.561 122.820 0.107 0.000 2.070 110 A HA -0.138 4.182 4.320 0.000 0.000 0.220 110 A C 2.041 179.558 177.584 -0.110 0.000 1.159 110 A CA 1.324 53.355 52.037 -0.009 0.000 0.656 110 A CB -1.427 17.681 19.000 0.181 0.000 0.800 110 A HN 0.183 nan 8.150 nan 0.000 0.453 111 L N -1.544 119.658 121.223 -0.035 0.000 2.416 111 L HA 0.099 4.439 4.340 0.000 0.000 0.216 111 L C 2.673 179.546 176.870 0.006 0.000 1.098 111 L CA 0.438 55.239 54.840 -0.065 0.000 0.840 111 L CB -0.612 41.372 42.059 -0.124 0.000 0.981 111 L HN 0.423 nan 8.230 nan 0.000 0.462 112 G N 2.126 110.974 108.800 0.080 0.000 2.553 112 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 112 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 112 G C -0.775 174.152 174.900 0.045 0.000 1.195 112 G CA 1.006 46.204 45.100 0.164 0.000 0.779 112 G HN 0.327 nan 8.290 nan 0.000 0.577 113 P HA 0.110 nan 4.420 nan 0.000 0.255 113 P C 1.433 178.705 177.300 -0.047 0.000 1.248 113 P CA 1.612 64.697 63.100 -0.025 0.000 0.807 113 P CB 0.478 32.167 31.700 -0.019 0.000 1.150 114 T N -3.756 110.761 114.554 -0.063 0.000 3.111 114 T HA 0.222 4.572 4.350 0.000 0.000 0.236 114 T C 1.807 176.492 174.700 -0.026 0.000 0.984 114 T CA 0.292 62.355 62.100 -0.061 0.000 1.195 114 T CB -0.767 68.038 68.868 -0.106 0.000 0.929 114 T HN -0.073 nan 8.240 nan 0.000 0.431 115 I N 0.593 121.152 120.570 -0.018 0.000 2.810 115 I HA 0.147 4.317 4.170 0.000 0.000 0.262 115 I C 2.225 178.355 176.117 0.023 0.000 1.131 115 I CA 0.228 61.530 61.300 0.004 0.000 1.453 115 I CB 0.040 38.041 38.000 0.001 0.000 1.161 115 I HN 0.129 nan 8.210 nan 0.000 0.444 116 L N 1.255 122.493 121.223 0.024 0.000 2.083 116 L HA -0.103 4.237 4.340 0.000 0.000 0.209 116 L C -0.072 176.794 176.870 -0.006 0.000 1.083 116 L CA 2.258 57.115 54.840 0.029 0.000 0.752 116 L CB -2.599 39.474 42.059 0.022 0.000 0.899 116 L HN 0.160 nan 8.230 nan 0.000 0.433 117 P HA -0.092 nan 4.420 nan 0.000 0.214 117 P C 1.195 178.534 177.300 0.065 0.000 1.162 117 P CA 0.958 64.046 63.100 -0.019 0.000 0.879 117 P CB -0.086 31.593 31.700 -0.035 0.000 0.786 121 Y N 1.672 122.021 120.300 0.082 0.000 2.089 121 Y HA -0.125 4.425 4.550 0.000 0.000 0.282 121 Y C 2.374 178.317 175.900 0.073 0.000 1.139 121 Y CA 2.777 60.909 58.100 0.054 0.000 1.123 121 Y CB -0.159 38.319 38.460 0.030 0.000 0.980 121 Y HN 0.133 nan 8.280 nan 0.000 0.493 122 A N -0.383 122.595 122.820 0.264 0.000 1.940 122 A HA -0.241 4.080 4.320 0.000 0.000 0.219 122 A C 2.191 179.778 177.584 0.004 0.000 1.176 122 A CA 1.725 53.909 52.037 0.245 0.000 0.631 122 A CB -1.520 17.752 19.000 0.453 0.000 0.814 122 A HN 0.672 nan 8.150 nan 0.000 0.446 123 F N 1.647 121.466 119.950 -0.218 0.000 2.206 123 F HA -0.124 4.403 4.527 0.000 0.000 0.298 123 F C 2.642 178.219 175.800 -0.373 0.000 1.090 123 F CA 2.240 59.858 58.000 -0.637 0.000 1.323 123 F CB -0.401 38.415 39.000 -0.306 0.000 1.028 123 F HN 0.316 nan 8.300 nan 0.000 0.492 124 T N -1.805 112.607 114.554 -0.237 0.000 3.023 124 T HA 0.123 4.473 4.350 0.000 0.000 0.266 124 T C 2.098 176.571 174.700 -0.379 0.000 1.093 124 T CA 0.642 62.565 62.100 -0.295 0.000 1.129 124 T CB -0.756 68.049 68.868 -0.105 0.000 0.899 124 T HN 0.230 nan 8.240 nan 0.000 0.491 125 A N 2.041 124.588 122.820 -0.455 0.000 1.858 125 A HA -0.057 4.263 4.320 0.000 0.000 0.216 125 A C 2.316 179.655 177.584 -0.409 0.000 1.190 125 A CA 1.901 53.683 52.037 -0.424 0.000 0.617 125 A CB -0.918 17.805 19.000 -0.461 0.000 0.827 125 A HN 0.541 nan 8.150 nan 0.000 0.443 126 E N -1.213 118.657 120.200 -0.551 0.000 2.153 126 E HA -0.130 4.220 4.350 0.000 0.000 0.194 126 E C -0.575 175.435 176.600 -0.982 0.000 0.988 126 E CA 0.955 56.900 56.400 -0.758 0.000 0.811 126 E CB -0.202 28.893 29.700 -1.008 0.000 0.746 126 E HN 0.624 nan 8.360 nan 0.000 0.466 127 Y N -0.905 119.037 120.300 -0.597 0.000 2.681 127 Y HA 0.316 4.867 4.550 0.000 0.000 0.347 127 Y C -1.973 173.679 175.900 -0.413 0.000 1.029 127 Y CA -2.660 55.131 58.100 -0.515 0.000 1.279 127 Y CB 1.618 39.651 38.460 -0.713 0.000 1.096 127 Y HN 0.020 nan 8.280 nan 0.000 0.580 128 P HA -0.132 nan 4.420 nan 0.000 0.219 128 P C 0.859 178.102 177.300 -0.096 0.000 1.146 128 P CA 1.546 64.562 63.100 -0.140 0.000 0.808 128 P CB 0.336 31.968 31.700 -0.114 0.000 0.779 129 R N -1.189 119.266 120.500 -0.076 0.000 2.312 129 R HA 0.375 4.716 4.340 0.000 0.000 0.205 129 R C 0.791 177.058 176.300 -0.055 0.000 0.904 129 R CA -0.107 55.959 56.100 -0.056 0.000 1.052 129 R CB 0.099 30.372 30.300 -0.044 0.000 1.014 129 R HN 0.071 nan 8.270 nan 0.000 0.503 130 A N 1.385 124.158 122.820 -0.079 0.000 2.363 130 A HA 0.341 4.661 4.320 0.000 0.000 0.270 130 A C -0.011 177.580 177.584 0.011 0.000 1.121 130 A CA -0.114 51.897 52.037 -0.043 0.000 0.800 130 A CB 0.909 19.846 19.000 -0.104 0.000 1.052 130 A HN 0.079 nan 8.150 nan 0.000 0.493 131 S N -0.218 115.508 115.700 0.044 0.000 2.616 131 S HA 0.531 5.001 4.470 0.000 0.000 0.277 131 S C -0.172 174.495 174.600 0.113 0.000 1.234 131 S CA -0.207 58.027 58.200 0.057 0.000 1.028 131 S CB 1.154 64.371 63.200 0.028 0.000 0.988 131 S HN 1.583 nan 8.310 nan 0.000 0.522 132 V N 2.350 122.331 119.914 0.111 0.000 2.448 132 V HA 0.639 4.759 4.120 0.000 0.000 0.295 132 V C -0.882 175.259 176.094 0.078 0.000 1.025 132 V CA -0.660 61.698 62.300 0.097 0.000 0.859 132 V CB 1.517 33.422 31.823 0.136 0.000 0.988 132 V HN 0.887 nan 8.190 nan 0.000 0.431 133 E N 5.805 126.031 120.200 0.043 0.000 2.081 133 E HA 0.382 4.733 4.350 0.000 0.000 0.281 133 E C -1.135 175.510 176.600 0.075 0.000 0.986 133 E CA -0.233 56.195 56.400 0.047 0.000 0.796 133 E CB 1.707 31.405 29.700 -0.002 0.000 1.085 133 E HN 0.752 nan 8.360 nan 0.000 0.398 134 F N 3.378 123.307 119.950 -0.036 0.000 2.421 134 F HA 0.477 5.004 4.527 0.000 0.000 0.337 134 F C -0.245 175.536 175.800 -0.032 0.000 1.105 134 F CA -0.717 57.258 58.000 -0.041 0.000 1.049 134 F CB 0.906 39.898 39.000 -0.013 0.000 1.139 134 F HN 0.261 nan 8.300 nan 0.000 0.479 135 R N 4.815 124.773 120.500 -0.903 0.000 2.564 135 R HA 0.326 4.666 4.340 0.000 0.000 0.284 135 R C -1.668 174.134 176.300 -0.831 0.000 1.031 135 R CA -0.611 55.091 56.100 -0.663 0.000 0.904 135 R CB 1.766 31.877 30.300 -0.315 0.000 1.199 135 R HN 0.798 nan 8.270 nan 0.000 0.443 136 E N 2.038 121.901 120.200 -0.563 0.000 2.179 136 E HA 0.314 4.664 4.350 0.000 0.000 0.275 136 E C -1.244 175.277 176.600 -0.133 0.000 0.945 136 E CA -0.715 55.499 56.400 -0.310 0.000 0.792 136 E CB 1.926 31.533 29.700 -0.154 0.000 1.125 136 E HN 0.374 nan 8.360 nan 0.000 0.397 137 D N 0.370 120.745 120.400 -0.041 0.000 2.643 137 D HA 0.207 4.847 4.640 0.000 0.000 0.283 137 D C -0.799 175.586 176.300 0.142 0.000 1.242 137 D CA -0.524 53.493 54.000 0.028 0.000 0.863 137 D CB 2.175 42.974 40.800 -0.002 0.000 1.382 137 D HN 0.215 nan 8.370 nan 0.000 0.444 138 T N 0.639 115.260 114.554 0.113 0.000 2.903 138 T HA -0.033 4.317 4.350 0.000 0.000 0.314 138 T C 1.363 176.178 174.700 0.192 0.000 1.078 138 T CA 0.427 62.596 62.100 0.115 0.000 1.114 138 T CB 0.864 69.769 68.868 0.061 0.000 0.987 138 T HN 0.334 nan 8.240 nan 0.000 0.548 139 Q N 2.082 121.951 119.800 0.115 0.000 2.062 139 Q HA -0.270 4.070 4.340 0.000 0.000 0.209 139 Q C 1.604 177.718 176.000 0.190 0.000 0.996 139 Q CA 2.220 58.130 55.803 0.178 0.000 0.859 139 Q CB -0.074 28.649 28.738 -0.026 0.000 0.920 139 Q HN 0.561 nan 8.270 nan 0.000 0.415 140 N N -0.316 118.445 118.700 0.102 0.000 2.250 140 N HA -0.036 4.704 4.740 0.000 0.000 0.181 140 N C 1.624 177.196 175.510 0.103 0.000 1.017 140 N CA 0.973 54.073 53.050 0.085 0.000 0.866 140 N CB -0.117 38.397 38.487 0.044 0.000 0.985 140 N HN 0.224 nan 8.380 nan 0.000 0.429 141 R N 0.465 121.021 120.500 0.094 0.000 2.092 141 R HA 0.020 4.360 4.340 0.000 0.000 0.231 141 R C 2.151 178.508 176.300 0.095 0.000 1.119 141 R CA 0.631 56.777 56.100 0.076 0.000 0.970 141 R CB -0.411 29.920 30.300 0.052 0.000 0.864 141 R HN 0.213 nan 8.270 nan 0.000 0.440 142 L N 0.903 122.208 121.223 0.136 0.000 2.093 142 L HA -0.155 4.185 4.340 0.000 0.000 0.208 142 L C 2.666 179.666 176.870 0.216 0.000 1.085 142 L CA 1.348 56.266 54.840 0.130 0.000 0.755 142 L CB -0.158 41.983 42.059 0.136 0.000 0.904 142 L HN 0.088 nan 8.230 nan 0.000 0.435 143 R N -0.962 119.726 120.500 0.314 0.000 2.075 143 R HA -0.155 4.185 4.340 0.000 0.000 0.232 143 R C 2.080 178.578 176.300 0.330 0.000 1.126 143 R CA 1.932 58.320 56.100 0.480 0.000 0.963 143 R CB -0.429 30.014 30.300 0.239 0.000 0.858 143 R HN 0.277 nan 8.270 nan 0.000 0.435 144 T N 1.132 115.797 114.554 0.186 0.000 2.684 144 T HA -0.194 4.156 4.350 0.000 0.000 0.267 144 T C 1.743 176.498 174.700 0.092 0.000 1.036 144 T CA 1.859 64.031 62.100 0.120 0.000 1.148 144 T CB -0.127 68.787 68.868 0.078 0.000 0.863 144 T HN 0.442 nan 8.240 nan 0.000 0.436 145 Q N 0.081 119.924 119.800 0.072 0.000 2.046 145 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 145 Q C 2.446 178.448 176.000 0.004 0.000 0.975 145 Q CA 0.958 56.774 55.803 0.021 0.000 0.836 145 Q CB -0.298 28.436 28.738 -0.006 0.000 0.896 145 Q HN 0.357 nan 8.270 nan 0.000 0.428 146 L N 0.808 122.039 121.223 0.014 0.000 2.042 146 L HA -0.246 4.094 4.340 0.000 0.000 0.210 146 L C 2.272 179.158 176.870 0.027 0.000 1.076 146 L CA 1.690 56.499 54.840 -0.050 0.000 0.749 146 L CB -0.343 41.578 42.059 -0.229 0.000 0.893 146 L HN 0.333 nan 8.230 nan 0.000 0.432 147 E N -0.346 119.940 120.200 0.145 0.000 2.077 147 E HA -0.174 4.176 4.350 0.000 0.000 0.193 147 E C 1.879 178.446 176.600 -0.055 0.000 0.989 147 E CA 1.427 57.873 56.400 0.077 0.000 0.800 147 E CB -0.249 29.547 29.700 0.159 0.000 0.746 147 E HN 0.460 nan 8.360 nan 0.000 0.452 148 G N -1.471 107.319 108.800 -0.018 0.000 2.813 148 G HA2 0.116 4.077 3.960 0.000 0.000 0.209 148 G HA3 0.116 4.077 3.960 0.000 0.000 0.209 148 G C 1.077 175.946 174.900 -0.053 0.000 1.150 148 G CA 0.340 45.419 45.100 -0.035 0.000 0.785 148 G HN 0.558 nan 8.290 nan 0.000 0.535 149 G N 0.376 109.137 108.800 -0.065 0.000 2.159 149 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 149 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 149 G C 1.061 175.923 174.900 -0.063 0.000 0.977 149 G CA 0.670 45.729 45.100 -0.069 0.000 0.652 149 G HN 0.524 nan 8.290 nan 0.000 0.531 150 E N -0.326 119.841 120.200 -0.055 0.000 2.072 150 E HA 0.023 4.373 4.350 0.000 0.000 0.191 150 E C 1.446 177.999 176.600 -0.079 0.000 0.985 150 E CA 0.601 56.967 56.400 -0.057 0.000 0.801 150 E CB 0.121 29.793 29.700 -0.046 0.000 0.750 150 E HN 0.594 nan 8.360 nan 0.000 0.452 151 L N 2.249 123.416 121.223 -0.094 0.000 2.325 151 L HA 0.130 4.470 4.340 0.000 0.000 0.279 151 L C 0.968 177.755 176.870 -0.139 0.000 1.054 151 L CA -0.550 54.210 54.840 -0.132 0.000 0.804 151 L CB 1.142 43.107 42.059 -0.157 0.000 1.200 151 L HN -0.144 nan 8.230 nan 0.000 0.436 152 D N 1.241 121.544 120.400 -0.163 0.000 2.216 152 D HA 0.067 4.707 4.640 0.000 0.000 0.208 152 D C 0.145 176.345 176.300 -0.166 0.000 0.960 152 D CA 1.165 55.071 54.000 -0.156 0.000 0.861 152 D CB 0.774 41.468 40.800 -0.177 0.000 0.985 152 D HN 0.161 nan 8.370 nan 0.000 0.493 153 V N 0.014 119.788 119.914 -0.233 0.000 3.012 153 V HA 0.673 4.793 4.120 0.000 0.000 0.307 153 V C -0.962 174.975 176.094 -0.263 0.000 1.166 153 V CA -1.130 61.035 62.300 -0.226 0.000 0.974 153 V CB 2.227 33.857 31.823 -0.321 0.000 1.040 153 V HN 0.124 nan 8.190 nan 0.000 0.428 154 A N 3.990 126.662 122.820 -0.246 0.000 2.401 154 A HA 0.927 5.247 4.320 0.000 0.000 0.310 154 A C -1.189 176.296 177.584 -0.164 0.000 1.075 154 A CA -0.555 51.331 52.037 -0.252 0.000 0.746 154 A CB 1.383 20.176 19.000 -0.345 0.000 1.277 154 A HN 0.612 nan 8.150 nan 0.000 0.425 155 I N 3.359 123.827 120.570 -0.170 0.000 2.354 155 I HA 0.473 4.643 4.170 0.000 0.000 0.286 155 I C -0.122 175.820 176.117 -0.292 0.000 1.007 155 I CA -0.325 60.900 61.300 -0.126 0.000 1.167 155 I CB 0.434 38.412 38.000 -0.038 0.000 1.320 155 I HN 0.551 nan 8.210 nan 0.000 0.458 156 V N 3.738 123.499 119.914 -0.253 0.000 3.130 156 V HA 0.564 4.684 4.120 0.000 0.000 0.310 156 V C -0.917 175.139 176.094 -0.063 0.000 1.158 156 V CA -1.067 61.012 62.300 -0.368 0.000 1.029 156 V CB 1.912 33.551 31.823 -0.307 0.000 1.057 156 V HN 0.402 nan 8.190 nan 0.000 0.436 157 Y N 0.521 120.998 120.300 0.295 0.000 2.511 157 Y HA 0.349 4.899 4.550 0.000 0.000 0.332 157 Y C 0.865 176.863 175.900 0.164 0.000 1.177 157 Y CA 0.164 58.385 58.100 0.202 0.000 1.422 157 Y CB 0.221 38.782 38.460 0.168 0.000 1.271 157 Y HN 0.829 nan 8.280 nan 0.000 0.550 158 D N 4.501 125.053 120.400 0.255 0.000 2.545 158 D HA 0.240 4.880 4.640 0.000 0.000 0.227 158 D C -1.338 175.030 176.300 0.113 0.000 1.150 158 D CA 0.260 54.353 54.000 0.155 0.000 1.046 158 D CB -0.795 40.067 40.800 0.104 0.000 1.098 158 D HN 0.453 nan 8.370 nan 0.000 0.502 159 L N 2.494 123.788 121.223 0.119 0.000 2.482 159 L HA 0.257 4.597 4.340 0.000 0.000 0.269 159 L C -0.292 176.596 176.870 0.030 0.000 0.967 159 L CA -0.922 53.955 54.840 0.062 0.000 0.851 159 L CB 2.066 44.157 42.059 0.053 0.000 1.242 159 L HN 0.001 nan 8.230 nan 0.000 0.404 160 D N 1.862 122.254 120.400 -0.014 0.000 2.772 160 D HA -0.171 4.469 4.640 0.000 0.000 0.233 160 D C -0.300 175.923 176.300 -0.128 0.000 1.143 160 D CA 0.917 54.882 54.000 -0.058 0.000 0.700 160 D CB -0.849 39.924 40.800 -0.045 0.000 1.076 160 D HN 0.321 nan 8.370 nan 0.000 0.430 161 L N 0.136 121.268 121.223 -0.152 0.000 2.399 161 L HA 0.230 4.570 4.340 0.000 0.000 0.266 161 L C 1.313 177.919 176.870 -0.440 0.000 1.114 161 L CA -0.372 54.276 54.840 -0.321 0.000 0.804 161 L CB 1.417 43.380 42.059 -0.160 0.000 1.146 161 L HN 0.010 nan 8.230 nan 0.000 0.451 162 S N 2.173 117.380 115.700 -0.822 0.000 2.546 162 S HA 0.090 4.560 4.470 0.000 0.000 0.290 162 S C -1.619 172.734 174.600 -0.411 0.000 1.290 162 S CA -0.938 56.860 58.200 -0.670 0.000 1.069 162 S CB 0.759 63.379 63.200 -0.967 0.000 0.846 162 S HN 0.373 nan 8.310 nan 0.000 0.495 163 P HA 0.037 nan 4.420 nan 0.000 0.229 163 P C 0.514 177.741 177.300 -0.122 0.000 1.160 163 P CA 0.645 63.661 63.100 -0.140 0.000 0.777 163 P CB 0.072 31.711 31.700 -0.101 0.000 0.814 164 E N -1.840 118.271 120.200 -0.150 0.000 2.472 164 E HA -0.111 4.239 4.350 0.000 0.000 0.200 164 E C -0.190 176.320 176.600 -0.151 0.000 1.046 164 E CA 0.291 56.589 56.400 -0.170 0.000 0.871 164 E CB -0.124 29.439 29.700 -0.228 0.000 0.806 164 E HN 0.322 nan 8.360 nan 0.000 0.533 165 W N 1.692 122.766 121.300 -0.376 0.000 2.331 165 W HA 0.281 4.941 4.660 0.000 0.000 0.306 165 W C 0.356 176.615 176.519 -0.433 0.000 1.162 165 W CA -1.285 55.824 57.345 -0.393 0.000 1.232 165 W CB 0.407 29.708 29.460 -0.266 0.000 1.235 165 W HN -0.127 nan 8.180 nan 0.000 0.479 166 Q N 2.032 121.538 119.800 -0.490 0.000 2.304 166 Q HA 0.371 4.712 4.340 0.000 0.000 0.260 166 Q C 0.304 175.774 176.000 -0.883 0.000 0.965 166 Q CA 0.363 55.675 55.803 -0.819 0.000 0.898 166 Q CB 0.750 28.599 28.738 -1.483 0.000 1.196 166 Q HN 0.454 nan 8.270 nan 0.000 0.402 167 T N -0.471 113.786 114.554 -0.495 0.000 2.893 167 T HA 0.798 5.148 4.350 0.000 0.000 0.291 167 T C -0.930 173.716 174.700 -0.091 0.000 1.028 167 T CA -0.853 61.102 62.100 -0.241 0.000 0.995 167 T CB 1.301 70.133 68.868 -0.059 0.000 1.051 167 T HN 0.249 nan 8.240 nan 0.000 0.470 168 V N 3.335 123.286 119.914 0.062 0.000 2.577 168 V HA 0.533 4.653 4.120 0.000 0.000 0.303 168 V C -2.488 173.662 176.094 0.092 0.000 1.042 168 V CA -2.187 60.181 62.300 0.114 0.000 0.872 168 V CB 1.899 33.848 31.823 0.210 0.000 0.998 168 V HN 0.848 nan 8.190 nan 0.000 0.423 169 P HA 0.313 nan 4.420 nan 0.000 0.271 169 P C -0.664 176.668 177.300 0.053 0.000 1.220 169 P CA 0.091 63.226 63.100 0.059 0.000 0.768 169 P CB 1.042 32.772 31.700 0.049 0.000 0.848 173 R N 2.152 122.693 120.500 0.069 0.000 2.564 173 R HA 0.596 4.936 4.340 0.000 0.000 0.284 173 R C -1.249 175.081 176.300 0.051 0.000 1.031 173 R CA -0.732 55.409 56.100 0.068 0.000 0.904 173 R CB 1.403 31.761 30.300 0.096 0.000 1.199 173 R HN 0.674 nan 8.270 nan 0.000 0.443 174 E N 4.590 124.823 120.200 0.054 0.000 2.360 174 E HA 0.259 4.610 4.350 0.000 0.000 0.269 174 E C -1.946 174.695 176.600 0.069 0.000 1.022 174 E CA -1.301 55.134 56.400 0.057 0.000 0.887 174 E CB 0.590 30.322 29.700 0.053 0.000 0.990 174 E HN 0.390 nan 8.360 nan 0.000 0.426 178 V N 5.319 125.280 119.914 0.079 0.000 2.604 178 V HA 0.724 4.844 4.120 0.000 0.000 0.305 178 V C -0.545 175.571 176.094 0.036 0.000 1.043 178 V CA -0.577 61.746 62.300 0.038 0.000 0.888 178 V CB 1.852 33.683 31.823 0.014 0.000 0.995 178 V HN 0.675 nan 8.190 nan 0.000 0.429 179 L N 2.499 123.723 121.223 0.003 0.000 2.393 179 L HA 0.782 5.122 4.340 0.000 0.000 0.260 179 L C 0.705 177.601 176.870 0.045 0.000 1.002 179 L CA -0.675 54.152 54.840 -0.021 0.000 0.818 179 L CB 2.170 44.151 42.059 -0.129 0.000 1.369 179 L HN 0.771 nan 8.230 nan 0.000 0.412 180 G N -0.021 108.838 108.800 0.098 0.000 2.606 180 G HA2 0.367 4.327 3.960 0.000 0.000 0.252 180 G HA3 0.367 4.327 3.960 0.000 0.000 0.252 180 G C 0.925 175.879 174.900 0.090 0.000 1.206 180 G CA 0.235 45.390 45.100 0.092 0.000 0.861 180 G HN 0.866 nan 8.290 nan 0.000 0.561 181 A N 0.473 123.331 122.820 0.063 0.000 1.978 181 A HA -0.094 4.226 4.320 0.000 0.000 0.220 181 A C 2.136 179.753 177.584 0.056 0.000 1.170 181 A CA 2.170 54.238 52.037 0.052 0.000 0.636 181 A CB -0.427 18.596 19.000 0.037 0.000 0.810 181 A HN 0.821 nan 8.150 nan 0.000 0.448 182 E N -0.348 119.888 120.200 0.059 0.000 2.268 182 E HA -0.120 4.230 4.350 0.000 0.000 0.195 182 E C 0.935 177.562 176.600 0.046 0.000 0.995 182 E CA 0.921 57.347 56.400 0.044 0.000 0.836 182 E CB -0.731 28.992 29.700 0.038 0.000 0.763 182 E HN 0.767 nan 8.360 nan 0.000 0.491 183 H N 1.221 120.290 119.070 -0.002 0.000 2.928 183 H HA 0.047 4.603 4.556 0.000 0.000 0.338 183 H C -1.573 173.726 175.328 -0.050 0.000 1.047 183 H CA -1.321 54.712 56.048 -0.025 0.000 1.435 183 H CB 1.016 30.761 29.762 -0.028 0.000 1.428 183 H HN -0.126 nan 8.280 nan 0.000 0.590 184 P HA -0.217 nan 4.420 nan 0.000 0.217 184 P C 0.753 178.065 177.300 0.019 0.000 1.148 184 P CA 1.357 64.401 63.100 -0.095 0.000 0.834 184 P CB 0.125 31.741 31.700 -0.140 0.000 0.783 185 L N -5.018 116.294 121.223 0.148 0.000 2.818 185 L HA 0.529 4.869 4.340 0.000 0.000 0.243 185 L C 1.566 178.457 176.870 0.034 0.000 1.185 185 L CA 0.424 55.300 54.840 0.060 0.000 0.988 185 L CB -1.195 40.858 42.059 -0.009 0.000 1.292 185 L HN -0.185 nan 8.230 nan 0.000 0.519 186 A N 1.273 124.135 122.820 0.070 0.000 2.067 186 A HA 0.113 4.434 4.320 0.000 0.000 0.219 186 A C 2.232 179.829 177.584 0.021 0.000 1.158 186 A CA 1.403 53.462 52.037 0.035 0.000 0.661 186 A CB -0.615 18.424 19.000 0.064 0.000 0.801 186 A HN 0.508 nan 8.150 nan 0.000 0.452 187 G N -0.591 108.222 108.800 0.021 0.000 2.408 187 G HA2 0.182 4.143 3.960 0.000 0.000 0.215 187 G HA3 0.182 4.143 3.960 0.000 0.000 0.215 187 G C 0.849 175.752 174.900 0.006 0.000 1.156 187 G CA 0.842 45.950 45.100 0.013 0.000 0.793 187 G HN 0.900 nan 8.290 nan 0.000 0.535 188 V N 1.200 121.115 119.914 0.001 0.000 2.508 188 V HA 0.356 4.476 4.120 0.000 0.000 0.281 188 V C -0.705 175.386 176.094 -0.006 0.000 1.041 188 V CA -1.104 61.194 62.300 -0.003 0.000 1.016 188 V CB 0.605 32.424 31.823 -0.006 0.000 0.984 188 V HN 0.244 nan 8.190 nan 0.000 0.478 189 D N 4.677 125.075 120.400 -0.003 0.000 2.382 189 D HA 0.544 5.185 4.640 0.000 0.000 0.240 189 D C 0.749 177.046 176.300 -0.005 0.000 1.146 189 D CA 1.702 55.700 54.000 -0.002 0.000 0.897 189 D CB 0.722 41.522 40.800 -0.000 0.000 1.197 189 D HN 1.391 nan 8.370 nan 0.000 0.432 190 G N 0.771 109.569 108.800 -0.003 0.000 2.828 190 G HA2 -0.153 3.807 3.960 0.000 0.000 0.463 190 G HA3 -0.153 3.807 3.960 0.000 0.000 0.463 190 G C -2.579 172.315 174.900 -0.009 0.000 1.394 190 G CA -1.292 43.805 45.100 -0.004 0.000 0.862 190 G HN 0.444 nan 8.290 nan 0.000 0.540 191 P HA 0.413 nan 4.420 nan 0.000 0.270 191 P C 0.157 177.441 177.300 -0.027 0.000 1.223 191 P CA -0.394 62.697 63.100 -0.014 0.000 0.785 191 P CB 1.107 32.802 31.700 -0.007 0.000 0.923 192 V N 2.395 122.284 119.914 -0.040 0.000 2.612 192 V HA 0.386 4.506 4.120 0.000 0.000 0.301 192 V C -0.012 176.043 176.094 -0.064 0.000 1.046 192 V CA -0.882 61.377 62.300 -0.067 0.000 0.946 192 V CB 1.109 32.867 31.823 -0.107 0.000 1.003 192 V HN 0.345 nan 8.190 nan 0.000 0.459 193 R N 4.037 124.494 120.500 -0.072 0.000 2.202 193 R HA 0.307 4.647 4.340 0.000 0.000 0.334 193 R C 0.782 177.028 176.300 -0.090 0.000 1.036 193 R CA -0.569 55.497 56.100 -0.057 0.000 0.878 193 R CB 1.114 31.387 30.300 -0.045 0.000 1.067 193 R HN 0.860 nan 8.270 nan 0.000 0.457 194 L N 4.447 125.638 121.223 -0.052 0.000 2.089 194 L HA -0.221 4.119 4.340 0.000 0.000 0.213 194 L C 1.905 178.746 176.870 -0.048 0.000 1.079 194 L CA 2.378 57.193 54.840 -0.041 0.000 0.758 194 L CB -0.427 41.683 42.059 0.084 0.000 0.891 194 L HN 0.848 nan 8.230 nan 0.000 0.433 195 A N -1.338 121.484 122.820 0.003 0.000 2.019 195 A HA -0.198 4.122 4.320 0.000 0.000 0.219 195 A C 1.866 179.294 177.584 -0.261 0.000 1.164 195 A CA 1.600 53.564 52.037 -0.121 0.000 0.644 195 A CB -0.680 18.323 19.000 0.005 0.000 0.805 195 A HN 0.506 nan 8.150 nan 0.000 0.449 196 D N -0.479 119.808 120.400 -0.189 0.000 2.263 196 D HA -0.087 4.553 4.640 0.000 0.000 0.208 196 D C 1.221 177.422 176.300 -0.165 0.000 0.971 196 D CA 0.695 54.604 54.000 -0.152 0.000 0.867 196 D CB -0.040 40.696 40.800 -0.107 0.000 0.929 196 D HN 0.281 nan 8.370 nan 0.000 0.492 197 L N 0.044 121.040 121.223 -0.379 0.000 2.567 197 L HA 0.261 4.601 4.340 0.000 0.000 0.225 197 L C 2.155 178.749 176.870 -0.459 0.000 1.119 197 L CA 0.118 54.655 54.840 -0.504 0.000 0.871 197 L CB -0.994 40.307 42.059 -1.265 0.000 1.036 197 L HN -0.116 nan 8.230 nan 0.000 0.459 198 A N -0.365 121.976 122.820 -0.797 0.000 1.958 198 A HA -0.213 4.107 4.320 0.000 0.000 0.221 198 A C 1.973 179.377 177.584 -0.301 0.000 1.178 198 A CA 1.713 53.119 52.037 -1.051 0.000 0.642 198 A CB -0.283 18.064 19.000 -1.089 0.000 0.816 198 A HN 0.490 nan 8.150 nan 0.000 0.453 199 E N -0.943 119.122 120.200 -0.225 0.000 2.444 199 E HA 0.065 4.415 4.350 0.000 0.000 0.191 199 E C -0.561 175.944 176.600 -0.160 0.000 1.041 199 E CA -0.191 56.108 56.400 -0.169 0.000 0.883 199 E CB 0.110 29.669 29.700 -0.235 0.000 1.024 199 E HN 0.643 nan 8.360 nan 0.000 0.470 200 H N 1.233 120.375 119.070 0.120 0.000 2.457 200 H HA 0.242 4.799 4.556 0.000 0.000 0.335 200 H C -1.987 173.603 175.328 0.437 0.000 1.115 200 H CA -2.098 54.104 56.048 0.257 0.000 1.219 200 H CB 1.443 31.386 29.762 0.301 0.000 1.471 200 H HN 0.038 nan 8.280 nan 0.000 0.491 204 L N 5.591 126.716 121.223 -0.164 0.000 2.275 204 L HA 0.703 5.043 4.340 0.000 0.000 0.288 204 L C -0.478 176.307 176.870 -0.142 0.000 1.046 204 L CA -0.261 54.475 54.840 -0.174 0.000 0.805 204 L CB 1.378 43.356 42.059 -0.135 0.000 1.193 204 L HN 0.684 nan 8.230 nan 0.000 0.426 205 L N 5.264 126.399 121.223 -0.146 0.000 2.325 205 L HA 0.331 4.671 4.340 0.000 0.000 0.284 205 L C -0.538 176.287 176.870 -0.075 0.000 1.089 205 L CA 0.317 55.086 54.840 -0.119 0.000 0.836 205 L CB 0.253 42.237 42.059 -0.125 0.000 1.184 205 L HN 0.664 nan 8.230 nan 0.000 0.444 206 D N 5.242 125.603 120.400 -0.065 0.000 2.499 206 D HA 0.506 5.146 4.640 0.000 0.000 0.225 206 D C -0.855 175.424 176.300 -0.034 0.000 1.124 206 D CA -0.085 53.885 54.000 -0.049 0.000 0.938 206 D CB 0.793 41.564 40.800 -0.048 0.000 1.014 206 D HN 0.600 nan 8.370 nan 0.000 0.517 207 A N 4.262 127.065 122.820 -0.027 0.000 2.984 207 A HA 0.486 4.806 4.320 0.000 0.000 0.320 207 A C -2.625 174.921 177.584 -0.063 0.000 1.142 207 A CA -1.294 50.729 52.037 -0.022 0.000 0.772 207 A CB 0.722 19.739 19.000 0.028 0.000 1.195 207 A HN 0.282 nan 8.150 nan 0.000 0.459 208 P HA 0.021 nan 4.420 nan 0.000 0.263 208 P C -1.835 175.312 177.300 -0.256 0.000 1.175 208 P CA -0.414 62.615 63.100 -0.117 0.000 0.761 208 P CB 0.501 32.147 31.700 -0.090 0.000 0.794 209 P HA 0.006 nan 4.420 nan 0.000 0.249 209 P C 0.791 178.050 177.300 -0.068 0.000 1.229 209 P CA 0.643 63.678 63.100 -0.108 0.000 0.788 209 P CB 0.115 31.780 31.700 -0.059 0.000 1.072 210 S N -0.203 115.450 115.700 -0.078 0.000 2.402 210 S HA -0.090 4.380 4.470 0.000 0.000 0.229 210 S C 1.783 176.379 174.600 -0.007 0.000 1.021 210 S CA 1.727 59.895 58.200 -0.052 0.000 0.974 210 S CB -0.939 62.243 63.200 -0.031 0.000 0.800 210 S HN 0.332 nan 8.310 nan 0.000 0.484 211 T N 3.073 117.609 114.554 -0.030 0.000 2.643 211 T HA -0.090 4.260 4.350 0.000 0.000 0.264 211 T C 1.694 176.372 174.700 -0.037 0.000 1.045 211 T CA 1.353 63.430 62.100 -0.038 0.000 1.155 211 T CB -0.505 68.336 68.868 -0.044 0.000 0.863 211 T HN 0.311 nan 8.240 nan 0.000 0.420 212 N N 0.570 119.252 118.700 -0.030 0.000 2.188 212 N HA -0.112 4.628 4.740 0.000 0.000 0.184 212 N C 1.700 177.190 175.510 -0.034 0.000 1.018 212 N CA 0.853 53.882 53.050 -0.035 0.000 0.858 212 N CB -0.703 37.767 38.487 -0.028 0.000 0.989 212 N HN 0.551 nan 8.380 nan 0.000 0.426 213 H N 0.878 119.899 119.070 -0.082 0.000 2.319 213 H HA -0.006 4.550 4.556 0.000 0.000 0.297 213 H C 0.730 176.012 175.328 -0.077 0.000 1.097 213 H CA 1.293 57.291 56.048 -0.085 0.000 1.285 213 H CB -0.083 29.610 29.762 -0.115 0.000 1.368 213 H HN 0.147 nan 8.280 nan 0.000 0.495 217 V N 1.034 120.764 119.914 -0.306 0.000 2.307 217 V HA -0.210 3.910 4.120 0.000 0.000 0.245 217 V C 2.383 178.335 176.094 -0.236 0.000 1.045 217 V CA 1.951 64.090 62.300 -0.268 0.000 1.024 217 V CB -0.358 31.271 31.823 -0.323 0.000 0.651 217 V HN 0.361 nan 8.190 nan 0.000 0.449 218 C N -0.342 118.765 119.300 -0.321 0.000 2.425 218 C HA -0.153 4.307 4.460 0.000 0.000 0.277 218 C C 2.878 177.491 174.990 -0.628 0.000 1.280 218 C CA 1.386 59.998 59.018 -0.677 0.000 1.744 218 C CB -1.207 26.001 27.740 -0.888 0.000 1.989 218 C HN 0.577 nan 8.230 nan 0.000 0.491 219 R N 1.559 121.841 120.500 -0.364 0.000 2.073 219 R HA -0.177 4.163 4.340 0.000 0.000 0.234 219 R C 2.283 178.494 176.300 -0.148 0.000 1.134 219 R CA 2.015 57.979 56.100 -0.227 0.000 0.952 219 R CB -0.513 29.695 30.300 -0.153 0.000 0.850 219 R HN 0.728 nan 8.270 nan 0.000 0.433 220 E N -0.064 120.056 120.200 -0.134 0.000 2.204 220 E HA -0.171 4.179 4.350 0.000 0.000 0.195 220 E C 1.215 177.788 176.600 -0.044 0.000 0.990 220 E CA 1.261 57.615 56.400 -0.077 0.000 0.821 220 E CB -0.097 29.561 29.700 -0.071 0.000 0.750 220 E HN 0.480 nan 8.360 nan 0.000 0.477 221 A N 0.220 123.007 122.820 -0.056 0.000 2.251 221 A HA 0.330 4.650 4.320 0.000 0.000 0.209 221 A C 1.582 179.252 177.584 0.143 0.000 1.187 221 A CA 0.678 52.747 52.037 0.053 0.000 0.823 221 A CB -0.262 18.812 19.000 0.124 0.000 0.846 221 A HN 0.535 nan 8.150 nan 0.000 0.486 222 G N -1.453 107.383 108.800 0.061 0.000 2.131 222 G HA2 -0.128 3.832 3.960 0.000 0.000 0.223 222 G HA3 -0.128 3.832 3.960 0.000 0.000 0.223 222 G C -0.100 174.933 174.900 0.220 0.000 0.990 222 G CA 0.198 45.368 45.100 0.117 0.000 0.671 222 G HN 1.555 nan 8.290 nan 0.000 0.521 223 F N -2.118 117.839 119.950 0.011 0.000 2.686 223 F HA 0.868 5.396 4.527 0.000 0.000 0.311 223 F C -0.394 175.428 175.800 0.036 0.000 1.128 223 F CA -1.799 56.216 58.000 0.025 0.000 0.946 223 F CB 0.976 39.998 39.000 0.037 0.000 1.336 223 F HN 0.733 nan 8.300 nan 0.000 0.457 224 A N 3.045 125.956 122.820 0.151 0.000 2.260 224 A HA 0.758 5.078 4.320 0.000 0.000 0.314 224 A C -2.571 175.184 177.584 0.286 0.000 1.257 224 A CA -1.689 50.391 52.037 0.071 0.000 0.871 224 A CB -0.213 18.822 19.000 0.059 0.000 1.166 224 A HN 0.599 nan 8.150 nan 0.000 0.522 225 P HA 0.196 nan 4.420 nan 0.000 0.271 225 P C -0.732 176.713 177.300 0.242 0.000 1.233 225 P CA -0.211 63.173 63.100 0.473 0.000 0.789 225 P CB 0.595 32.524 31.700 0.381 0.000 0.951 226 R N 0.590 121.230 120.500 0.234 0.000 2.287 226 R HA 0.334 4.674 4.340 0.000 0.000 0.327 226 R C -0.577 175.748 176.300 0.042 0.000 1.109 226 R CA -0.568 55.599 56.100 0.111 0.000 1.013 226 R CB 0.232 30.597 30.300 0.108 0.000 1.126 226 R HN 0.226 nan 8.270 nan 0.000 0.503 227 V N 3.278 123.183 119.914 -0.015 0.000 2.387 227 V HA 0.107 4.227 4.120 0.000 0.000 0.260 227 V C 1.103 177.125 176.094 -0.120 0.000 1.054 227 V CA 0.181 62.435 62.300 -0.077 0.000 0.967 227 V CB 0.896 32.674 31.823 -0.074 0.000 1.036 227 V HN 0.906 nan 8.190 nan 0.000 0.481 228 A N 4.589 127.318 122.820 -0.151 0.000 2.030 228 A HA 0.249 4.569 4.320 0.000 0.000 0.215 228 A C 0.417 177.573 177.584 -0.714 0.000 1.164 228 A CA 0.909 52.723 52.037 -0.372 0.000 0.697 228 A CB 0.141 18.982 19.000 -0.265 0.000 0.827 228 A HN 0.667 nan 8.150 nan 0.000 0.457 229 Y N -1.325 118.985 120.300 0.017 0.000 2.513 229 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 229 Y C -0.048 175.832 175.900 -0.033 0.000 1.055 229 Y CA -0.946 57.187 58.100 0.055 0.000 1.020 229 Y CB 1.545 40.145 38.460 0.233 0.000 1.301 229 Y HN 0.031 nan 8.280 nan 0.000 0.453 230 R N 0.851 121.409 120.500 0.096 0.000 2.740 230 R HA 0.821 5.162 4.340 0.000 0.000 0.282 230 R C -1.009 175.255 176.300 -0.060 0.000 0.969 230 R CA -0.934 55.159 56.100 -0.013 0.000 0.918 230 R CB 2.480 32.767 30.300 -0.022 0.000 1.175 230 R HN 0.703 nan 8.270 nan 0.000 0.464 231 T N -0.673 113.812 114.554 -0.115 0.000 2.889 231 T HA 0.444 4.794 4.350 0.000 0.000 0.315 231 T C -0.310 174.331 174.700 -0.097 0.000 1.291 231 T CA -0.203 61.810 62.100 -0.144 0.000 1.028 231 T CB 1.819 70.519 68.868 -0.280 0.000 1.235 231 T HN 0.608 nan 8.240 nan 0.000 0.491 232 A N 2.924 125.705 122.820 -0.065 0.000 2.238 232 A HA 0.326 4.646 4.320 0.000 0.000 0.210 232 A C 0.832 178.415 177.584 -0.001 0.000 1.179 232 A CA 0.076 52.098 52.037 -0.026 0.000 0.827 232 A CB -0.354 18.640 19.000 -0.009 0.000 0.856 232 A HN 0.642 nan 8.150 nan 0.000 0.488 233 N N -0.477 118.204 118.700 -0.032 0.000 2.414 233 N HA 0.261 5.001 4.740 0.000 0.000 0.256 233 N C 0.211 175.723 175.510 0.002 0.000 1.029 233 N CA -0.725 52.325 53.050 -0.001 0.000 0.948 233 N CB 0.132 38.597 38.487 -0.035 0.000 1.102 233 N HN 0.174 nan 8.380 nan 0.000 0.496 234 F N 3.061 122.969 119.950 -0.070 0.000 2.091 234 F HA -0.181 4.347 4.527 0.000 0.000 0.299 234 F C 2.036 177.760 175.800 -0.127 0.000 1.103 234 F CA 1.694 59.653 58.000 -0.069 0.000 1.228 234 F CB 0.262 39.248 39.000 -0.022 0.000 0.984 234 F HN 0.622 nan 8.300 nan 0.000 0.477 235 E N -0.485 119.736 120.200 0.035 0.000 2.152 235 E HA -0.109 4.241 4.350 0.000 0.000 0.192 235 E C 2.021 178.481 176.600 -0.232 0.000 0.983 235 E CA 1.705 57.989 56.400 -0.194 0.000 0.818 235 E CB -0.477 28.898 29.700 -0.542 0.000 0.758 235 E HN 0.337 nan 8.360 nan 0.000 0.467 236 T N 0.204 114.633 114.554 -0.208 0.000 2.746 236 T HA -0.153 4.197 4.350 0.000 0.000 0.267 236 T C 1.817 176.289 174.700 -0.381 0.000 1.039 236 T CA 1.516 63.439 62.100 -0.295 0.000 1.142 236 T CB -0.517 68.133 68.868 -0.363 0.000 0.866 236 T HN 0.338 nan 8.240 nan 0.000 0.444 237 A N 1.940 124.561 122.820 -0.332 0.000 1.865 237 A HA -0.156 4.164 4.320 0.000 0.000 0.217 237 A C 2.383 179.863 177.584 -0.173 0.000 1.191 237 A CA 1.664 53.531 52.037 -0.283 0.000 0.623 237 A CB -0.617 18.196 19.000 -0.312 0.000 0.826 237 A HN 0.410 nan 8.150 nan 0.000 0.444 238 R N -0.637 119.738 120.500 -0.208 0.000 2.094 238 R HA -0.179 4.161 4.340 0.000 0.000 0.239 238 R C 2.497 178.786 176.300 -0.018 0.000 1.137 238 R CA 1.503 57.533 56.100 -0.115 0.000 0.943 238 R CB -0.579 29.656 30.300 -0.108 0.000 0.850 238 R HN 0.533 nan 8.270 nan 0.000 0.433 239 A N 0.515 123.333 122.820 -0.003 0.000 1.940 239 A HA -0.167 4.154 4.320 0.000 0.000 0.219 239 A C 1.906 179.600 177.584 0.184 0.000 1.176 239 A CA 1.259 53.349 52.037 0.088 0.000 0.631 239 A CB -0.550 18.518 19.000 0.112 0.000 0.814 239 A HN 0.202 nan 8.150 nan 0.000 0.446 240 F N -0.199 119.688 119.950 -0.105 0.000 2.186 240 F HA -0.095 4.433 4.527 0.000 0.000 0.299 240 F C 2.500 178.249 175.800 -0.085 0.000 1.090 240 F CA 0.830 58.749 58.000 -0.135 0.000 1.307 240 F CB -0.812 38.073 39.000 -0.191 0.000 1.019 240 F HN 0.028 nan 8.300 nan 0.000 0.489 241 V N -0.213 119.779 119.914 0.131 0.000 2.261 241 V HA -0.231 3.889 4.120 0.000 0.000 0.246 241 V C 2.781 178.915 176.094 0.067 0.000 1.047 241 V CA 1.990 64.339 62.300 0.082 0.000 1.015 241 V CB -1.570 30.280 31.823 0.044 0.000 0.642 241 V HN 0.421 nan 8.190 nan 0.000 0.446 242 G N -0.088 108.744 108.800 0.054 0.000 2.547 242 G HA2 -0.386 3.574 3.960 0.000 0.000 0.221 242 G HA3 -0.386 3.574 3.960 0.000 0.000 0.221 242 G C 1.668 176.588 174.900 0.033 0.000 1.140 242 G CA 1.369 46.497 45.100 0.046 0.000 0.760 242 G HN 0.439 nan 8.290 nan 0.000 0.583 243 R N 0.152 120.659 120.500 0.011 0.000 2.299 243 R HA 0.252 4.592 4.340 0.000 0.000 0.197 243 R C 1.731 178.013 176.300 -0.031 0.000 0.971 243 R CA 1.101 57.181 56.100 -0.032 0.000 1.030 243 R CB -0.211 30.024 30.300 -0.108 0.000 0.932 243 R HN 0.530 nan 8.270 nan 0.000 0.477 244 G N -0.484 108.324 108.800 0.013 0.000 2.144 244 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 244 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 244 G C 0.495 175.425 174.900 0.050 0.000 0.988 244 G CA 0.273 45.400 45.100 0.044 0.000 0.659 244 G HN 0.303 nan 8.290 nan 0.000 0.522 245 L N 0.050 121.278 121.223 0.009 0.000 2.478 245 L HA 0.478 4.818 4.340 0.000 0.000 0.223 245 L C 1.603 178.590 176.870 0.195 0.000 1.140 245 L CA 1.078 55.938 54.840 0.034 0.000 0.842 245 L CB -0.133 41.760 42.059 -0.277 0.000 0.953 245 L HN 0.782 nan 8.230 nan 0.000 0.452 246 G N -1.496 107.417 108.800 0.189 0.000 2.333 246 G HA2 0.105 4.065 3.960 0.000 0.000 0.288 246 G HA3 0.105 4.065 3.960 0.000 0.000 0.288 246 G C -2.175 172.859 174.900 0.224 0.000 1.286 246 G CA -0.493 44.735 45.100 0.213 0.000 0.865 246 G HN 0.033 nan 8.290 nan 0.000 0.506 247 W N -0.637 120.725 121.300 0.103 0.000 2.762 247 W HA 0.858 5.518 4.660 0.000 0.000 0.355 247 W C -0.723 175.798 176.519 0.004 0.000 1.124 247 W CA -0.527 56.800 57.345 -0.030 0.000 1.141 247 W CB 1.145 30.504 29.460 -0.169 0.000 1.432 247 W HN 0.934 nan 8.180 nan 0.000 0.586 248 T N 0.652 115.290 114.554 0.140 0.000 2.787 248 T HA 0.558 4.909 4.350 0.000 0.000 0.297 248 T C -2.006 172.796 174.700 0.171 0.000 1.221 248 T CA -0.651 61.408 62.100 -0.068 0.000 1.006 248 T CB 1.938 70.714 68.868 -0.154 0.000 1.328 248 T HN 0.503 nan 8.240 nan 0.000 0.509 249 L N 2.836 124.098 121.223 0.065 0.000 2.376 249 L HA 0.825 5.165 4.340 0.000 0.000 0.275 249 L C -1.850 175.035 176.870 0.025 0.000 0.987 249 L CA -0.361 54.558 54.840 0.131 0.000 0.828 249 L CB 1.004 43.188 42.059 0.208 0.000 1.249 249 L HN 0.602 nan 8.230 nan 0.000 0.409 250 L N 5.232 126.476 121.223 0.034 0.000 2.371 250 L HA 0.454 4.794 4.340 0.000 0.000 0.262 250 L C 0.286 177.224 176.870 0.113 0.000 1.006 250 L CA -0.699 54.154 54.840 0.021 0.000 0.818 250 L CB 2.323 44.320 42.059 -0.104 0.000 1.354 250 L HN 0.658 nan 8.230 nan 0.000 0.415 251 L N 0.512 121.833 121.223 0.164 0.000 2.585 251 L HA 0.282 4.622 4.340 0.000 0.000 0.226 251 L C 0.149 177.147 176.870 0.213 0.000 1.113 251 L CA 0.369 55.273 54.840 0.108 0.000 0.876 251 L CB 0.198 42.195 42.059 -0.104 0.000 1.072 251 L HN 0.618 nan 8.230 nan 0.000 0.468 252 Q N 0.286 120.293 119.800 0.346 0.000 2.389 252 Q HA 0.419 4.759 4.340 0.000 0.000 0.277 252 Q C -0.904 175.300 176.000 0.341 0.000 1.082 252 Q CA -0.605 55.363 55.803 0.275 0.000 0.810 252 Q CB 3.328 32.137 28.738 0.117 0.000 1.374 252 Q HN 0.013 nan 8.270 nan 0.000 0.422 253 R N 2.719 123.338 120.500 0.198 0.000 2.320 253 R HA 0.432 4.773 4.340 0.000 0.000 0.319 253 R C -2.495 173.887 176.300 0.136 0.000 0.969 253 R CA -1.515 54.694 56.100 0.182 0.000 0.857 253 R CB 0.830 31.203 30.300 0.121 0.000 1.160 253 R HN 0.354 nan 8.270 nan 0.000 0.491 254 P HA 0.083 nan 4.420 nan 0.000 0.267 254 P C 0.088 177.438 177.300 0.084 0.000 1.200 254 P CA -0.172 62.991 63.100 0.105 0.000 0.772 254 P CB 0.718 32.500 31.700 0.137 0.000 0.855 255 R N 0.648 121.184 120.500 0.061 0.000 2.120 255 R HA -0.008 4.332 4.340 0.000 0.000 0.234 255 R C 0.161 176.492 176.300 0.051 0.000 1.123 255 R CA 0.786 56.916 56.100 0.050 0.000 0.975 255 R CB -0.120 30.201 30.300 0.035 0.000 0.866 255 R HN 0.294 nan 8.270 nan 0.000 0.446 256 V N 1.726 121.676 119.914 0.059 0.000 2.435 256 V HA 0.075 4.195 4.120 0.000 0.000 0.290 256 V C -0.380 175.755 176.094 0.067 0.000 1.030 256 V CA -0.570 61.764 62.300 0.058 0.000 0.881 256 V CB 1.811 33.667 31.823 0.055 0.000 0.983 256 V HN 0.047 nan 8.190 nan 0.000 0.445 257 D N 3.724 124.159 120.400 0.058 0.000 2.994 257 D HA 0.282 4.922 4.640 0.000 0.000 0.240 257 D C -0.357 175.979 176.300 0.059 0.000 1.195 257 D CA 0.499 54.534 54.000 0.058 0.000 0.957 257 D CB 0.558 41.387 40.800 0.048 0.000 1.105 257 D HN 0.229 nan 8.370 nan 0.000 0.477 258 V N 0.158 120.115 119.914 0.072 0.000 2.925 258 V HA 0.392 4.512 4.120 0.000 0.000 0.311 258 V C 0.548 176.702 176.094 0.100 0.000 1.104 258 V CA -0.917 61.429 62.300 0.077 0.000 0.954 258 V CB 2.465 34.332 31.823 0.074 0.000 1.022 258 V HN 0.284 nan 8.190 nan 0.000 0.427 259 T N -0.382 114.234 114.554 0.103 0.000 2.884 259 T HA 0.405 4.755 4.350 0.000 0.000 0.277 259 T C 0.956 175.796 174.700 0.232 0.000 0.976 259 T CA -0.226 61.947 62.100 0.122 0.000 0.956 259 T CB 0.745 69.663 68.868 0.083 0.000 1.113 259 T HN 0.496 nan 8.240 nan 0.000 0.554 260 Y N 0.168 120.503 120.300 0.058 0.000 2.256 260 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 260 Y C 2.639 178.564 175.900 0.042 0.000 1.155 260 Y CA 0.914 59.044 58.100 0.050 0.000 1.203 260 Y CB 0.001 38.494 38.460 0.056 0.000 0.980 260 Y HN 0.720 nan 8.280 nan 0.000 0.530 261 E N -0.710 119.611 120.200 0.203 0.000 2.482 261 E HA 0.005 4.355 4.350 0.000 0.000 0.196 261 E C 1.454 178.104 176.600 0.083 0.000 1.047 261 E CA 0.462 56.932 56.400 0.116 0.000 0.869 261 E CB 0.065 29.817 29.700 0.087 0.000 0.836 261 E HN 0.596 nan 8.360 nan 0.000 0.520 262 G N 1.209 110.065 108.800 0.094 0.000 2.132 262 G HA2 -0.262 3.698 3.960 0.000 0.000 0.234 262 G HA3 -0.262 3.698 3.960 0.000 0.000 0.234 262 G C 0.086 175.020 174.900 0.057 0.000 0.989 262 G CA -0.179 44.962 45.100 0.068 0.000 0.676 262 G HN 0.142 nan 8.290 nan 0.000 0.522 263 L N 1.506 122.766 121.223 0.062 0.000 2.379 263 L HA 0.499 4.839 4.340 0.000 0.000 0.269 263 L C -1.493 175.408 176.870 0.051 0.000 1.084 263 L CA -2.262 52.608 54.840 0.049 0.000 0.802 263 L CB 1.407 43.492 42.059 0.043 0.000 1.175 263 L HN -0.045 nan 8.230 nan 0.000 0.448 264 P HA 0.194 nan 4.420 nan 0.000 0.276 264 P C -0.987 176.339 177.300 0.044 0.000 1.244 264 P CA -0.261 62.864 63.100 0.043 0.000 0.801 264 P CB 1.730 33.452 31.700 0.036 0.000 1.006 265 V N 1.738 121.678 119.914 0.043 0.000 2.876 265 V HA 0.287 4.407 4.120 0.000 0.000 0.312 265 V C -0.377 175.739 176.094 0.036 0.000 1.085 265 V CA -0.870 61.453 62.300 0.040 0.000 0.945 265 V CB 2.693 34.539 31.823 0.039 0.000 1.017 265 V HN 0.209 nan 8.190 nan 0.000 0.428 266 V N 5.298 125.230 119.914 0.030 0.000 2.370 266 V HA 0.478 4.598 4.120 0.000 0.000 0.283 266 V C -0.308 175.797 176.094 0.018 0.000 1.023 266 V CA -0.536 61.778 62.300 0.023 0.000 0.857 266 V CB 1.721 33.555 31.823 0.018 0.000 0.985 266 V HN 0.576 nan 8.190 nan 0.000 0.443 267 V N 5.813 125.742 119.914 0.024 0.000 2.398 267 V HA 0.514 4.634 4.120 0.000 0.000 0.286 267 V C 0.042 176.147 176.094 0.019 0.000 1.026 267 V CA -0.809 61.507 62.300 0.028 0.000 0.868 267 V CB 1.460 33.309 31.823 0.043 0.000 0.982 267 V HN 0.774 nan 8.190 nan 0.000 0.443 268 K N 5.406 125.814 120.400 0.013 0.000 2.316 268 K HA 0.563 4.883 4.320 0.000 0.000 0.251 268 K C -2.744 173.862 176.600 0.011 0.000 0.934 268 K CA -1.747 54.541 56.287 0.003 0.000 0.802 268 K CB 2.733 35.221 32.500 -0.021 0.000 1.171 268 K HN 0.369 nan 8.250 nan 0.000 0.426 269 P HA 0.236 nan 4.420 nan 0.000 0.272 269 P C -0.417 176.886 177.300 0.005 0.000 1.240 269 P CA -0.239 62.870 63.100 0.015 0.000 0.791 269 P CB 0.597 32.306 31.700 0.015 0.000 0.978 270 I N 0.500 121.077 120.570 0.011 0.000 2.359 270 I HA 0.476 4.646 4.170 0.000 0.000 0.294 270 I C 0.541 176.660 176.117 0.003 0.000 0.987 270 I CA -0.765 60.536 61.300 0.003 0.000 1.225 270 I CB 1.447 39.455 38.000 0.013 0.000 1.366 270 I HN 0.318 nan 8.210 nan 0.000 0.466 271 A N 4.995 127.812 122.820 -0.006 0.000 2.306 271 A HA 0.468 4.788 4.320 0.000 0.000 0.330 271 A C -0.037 177.547 177.584 -0.001 0.000 1.146 271 A CA -0.562 51.473 52.037 -0.003 0.000 0.827 271 A CB 0.403 19.398 19.000 -0.008 0.000 1.178 271 A HN 0.903 nan 8.150 nan 0.000 0.490 272 E N 0.655 120.857 120.200 0.002 0.000 0.811 272 E HA -0.162 4.188 4.350 0.000 0.000 0.333 272 E C -2.147 174.457 176.600 0.007 0.000 0.968 272 E CA 0.148 56.550 56.400 0.004 0.000 1.232 272 E CB -1.304 28.397 29.700 0.002 0.000 0.560 272 E HN 0.381 nan 8.360 nan 0.000 0.342 273 P HA 0.094 nan 4.420 nan 0.000 0.277 273 P C -0.590 176.714 177.300 0.008 0.000 1.240 273 P CA -0.397 62.707 63.100 0.006 0.000 0.798 273 P CB 1.068 32.770 31.700 0.003 0.000 0.979 274 K N 2.991 123.398 120.400 0.010 0.000 2.297 274 K HA 0.278 4.598 4.320 0.000 0.000 0.286 274 K C -2.120 174.492 176.600 0.019 0.000 1.053 274 K CA -1.608 54.688 56.287 0.016 0.000 0.940 274 K CB -0.051 32.460 32.500 0.018 0.000 1.019 274 K HN 0.297 nan 8.250 nan 0.000 0.475 275 P HA 0.053 nan 4.420 nan 0.000 0.271 275 P C -1.107 176.225 177.300 0.054 0.000 1.218 275 P CA -0.372 62.748 63.100 0.033 0.000 0.780 275 P CB 0.839 32.565 31.700 0.044 0.000 0.901 276 A N 2.462 125.319 122.820 0.060 0.000 2.520 276 A HA 0.176 4.496 4.320 0.000 0.000 0.235 276 A C 0.718 178.348 177.584 0.076 0.000 1.065 276 A CA 0.185 52.259 52.037 0.061 0.000 0.764 276 A CB -0.504 18.529 19.000 0.056 0.000 1.002 276 A HN 0.512 nan 8.150 nan 0.000 0.502 277 S N -0.327 115.404 115.700 0.052 0.000 2.566 277 S HA 0.305 4.775 4.470 0.000 0.000 0.280 277 S C 0.078 174.694 174.600 0.026 0.000 1.343 277 S CA -0.215 58.011 58.200 0.043 0.000 1.036 277 S CB 0.336 63.560 63.200 0.039 0.000 0.866 277 S HN 0.591 nan 8.310 nan 0.000 0.526 278 V N 2.748 122.660 119.914 -0.004 0.000 2.417 278 V HA 0.606 4.726 4.120 0.000 0.000 0.291 278 V C 0.355 176.485 176.094 0.059 0.000 1.024 278 V CA -0.918 61.363 62.300 -0.033 0.000 0.861 278 V CB 1.191 32.879 31.823 -0.226 0.000 0.985 278 V HN 0.977 nan 8.190 nan 0.000 0.436 279 A N 4.772 127.643 122.820 0.084 0.000 2.354 279 A HA 0.709 5.029 4.320 0.000 0.000 0.269 279 A C -0.320 177.368 177.584 0.172 0.000 1.109 279 A CA -0.293 51.808 52.037 0.107 0.000 0.800 279 A CB 0.777 19.825 19.000 0.080 0.000 1.045 279 A HN 0.671 nan 8.150 nan 0.000 0.489 280 V N 2.694 122.691 119.914 0.139 0.000 2.483 280 V HA 0.534 4.654 4.120 0.000 0.000 0.295 280 V C -0.224 175.910 176.094 0.067 0.000 1.035 280 V CA -0.349 62.010 62.300 0.099 0.000 0.896 280 V CB 1.491 33.346 31.823 0.053 0.000 0.986 280 V HN 0.687 nan 8.190 nan 0.000 0.447 281 V N 4.470 124.416 119.914 0.053 0.000 2.789 281 V HA 0.451 4.571 4.120 0.000 0.000 0.311 281 V C -0.490 175.643 176.094 0.064 0.000 1.073 281 V CA -0.735 61.606 62.300 0.067 0.000 0.921 281 V CB 2.591 34.461 31.823 0.079 0.000 1.009 281 V HN 0.617 nan 8.190 nan 0.000 0.426 282 V N 5.181 125.163 119.914 0.112 0.000 2.461 282 V HA 0.849 4.970 4.120 0.000 0.000 0.275 282 V C 0.271 176.483 176.094 0.196 0.000 1.047 282 V CA 0.393 62.798 62.300 0.175 0.000 0.955 282 V CB 1.019 33.000 31.823 0.265 0.000 0.988 282 V HN 1.146 nan 8.190 nan 0.000 0.471 283 A N 6.853 129.741 122.820 0.114 0.000 2.454 283 A HA 0.996 5.316 4.320 0.000 0.000 0.302 283 A C -1.260 176.323 177.584 -0.002 0.000 1.079 283 A CA -0.601 51.416 52.037 -0.033 0.000 0.731 283 A CB 1.425 20.359 19.000 -0.111 0.000 1.299 283 A HN 1.526 nan 8.150 nan 0.000 0.413 284 W N 0.405 121.539 121.300 -0.275 0.000 3.137 284 W HA 0.618 5.278 4.660 0.000 0.000 0.324 284 W C -0.936 175.424 176.519 -0.265 0.000 1.253 284 W CA -0.648 56.517 57.345 -0.299 0.000 1.183 284 W CB 0.743 30.112 29.460 -0.153 0.000 1.424 284 W HN 0.792 nan 8.180 nan 0.000 0.566 285 H N 2.802 121.773 119.070 -0.164 0.000 2.767 285 H HA 0.103 4.659 4.556 0.000 0.000 0.316 285 H C 1.110 176.452 175.328 0.023 0.000 1.059 285 H CA 1.010 56.984 56.048 -0.124 0.000 1.461 285 H CB 1.661 31.387 29.762 -0.060 0.000 1.475 285 H HN 0.850 nan 8.280 nan 0.000 0.531 286 Q N 2.570 122.354 119.800 -0.028 0.000 2.197 286 Q HA -0.187 4.154 4.340 0.000 0.000 0.211 286 Q C 0.835 176.982 176.000 0.245 0.000 0.993 286 Q CA 1.785 57.639 55.803 0.086 0.000 0.883 286 Q CB 0.318 29.059 28.738 0.006 0.000 0.916 286 Q HN 0.671 nan 8.270 nan 0.000 0.418 287 E N -0.956 119.514 120.200 0.449 0.000 2.481 287 E HA 0.186 4.536 4.350 0.000 0.000 0.198 287 E C -0.219 176.460 176.600 0.132 0.000 1.027 287 E CA 0.071 56.620 56.400 0.248 0.000 0.900 287 E CB 0.560 30.388 29.700 0.213 0.000 0.993 287 E HN 0.214 nan 8.360 nan 0.000 0.482 288 A N 1.133 124.054 122.820 0.167 0.000 2.371 288 A HA 0.303 4.623 4.320 0.000 0.000 0.257 288 A C 0.255 177.884 177.584 0.075 0.000 1.089 288 A CA -0.007 52.075 52.037 0.075 0.000 0.794 288 A CB 0.400 19.459 19.000 0.099 0.000 1.029 288 A HN -0.079 nan 8.150 nan 0.000 0.488 289 T N 3.648 118.217 114.554 0.025 0.000 2.762 289 T HA 0.372 4.723 4.350 0.000 0.000 0.303 289 T C -0.151 174.543 174.700 -0.011 0.000 0.977 289 T CA -0.196 61.913 62.100 0.014 0.000 0.961 289 T CB -0.218 68.651 68.868 0.002 0.000 0.944 289 T HN 0.366 nan 8.240 nan 0.000 0.481 290 L N 4.235 125.444 121.223 -0.024 0.000 2.416 290 L HA 0.252 4.593 4.340 0.000 0.000 0.272 290 L C 1.274 178.102 176.870 -0.069 0.000 1.161 290 L CA 0.091 54.889 54.840 -0.071 0.000 0.845 290 L CB 0.327 42.302 42.059 -0.140 0.000 1.119 290 L HN 0.765 nan 8.230 nan 0.000 0.464 291 S N 4.146 119.802 115.700 -0.073 0.000 2.589 291 S HA 0.138 4.608 4.470 0.000 0.000 0.265 291 S C 1.411 175.967 174.600 -0.074 0.000 1.342 291 S CA -0.284 57.877 58.200 -0.065 0.000 1.005 291 S CB 0.568 63.731 63.200 -0.061 0.000 0.909 291 S HN 0.663 nan 8.310 nan 0.000 0.555 292 R N 0.104 120.565 120.500 -0.066 0.000 2.112 292 R HA -0.132 4.209 4.340 0.000 0.000 0.242 292 R C 1.947 178.196 176.300 -0.085 0.000 1.137 292 R CA 2.255 58.310 56.100 -0.075 0.000 0.944 292 R CB -1.092 29.165 30.300 -0.071 0.000 0.857 292 R HN 0.674 nan 8.270 nan 0.000 0.435 293 V N 0.885 120.760 119.914 -0.065 0.000 2.407 293 V HA -0.213 3.907 4.120 0.000 0.000 0.248 293 V C 2.563 178.665 176.094 0.014 0.000 1.055 293 V CA 1.817 64.110 62.300 -0.012 0.000 1.049 293 V CB -0.845 30.994 31.823 0.026 0.000 0.662 293 V HN 0.521 nan 8.190 nan 0.000 0.455 294 A N 0.495 123.274 122.820 -0.067 0.000 1.902 294 A HA -0.217 4.103 4.320 0.000 0.000 0.217 294 A C 2.386 179.889 177.584 -0.134 0.000 1.181 294 A CA 1.828 53.789 52.037 -0.127 0.000 0.623 294 A CB -0.431 18.470 19.000 -0.165 0.000 0.818 294 A HN 0.564 nan 8.150 nan 0.000 0.443 295 R N -0.267 120.149 120.500 -0.139 0.000 2.073 295 R HA -0.028 4.312 4.340 0.000 0.000 0.234 295 R C 2.498 178.754 176.300 -0.074 0.000 1.134 295 R CA 1.216 57.221 56.100 -0.158 0.000 0.952 295 R CB -0.629 29.593 30.300 -0.130 0.000 0.850 295 R HN 0.459 nan 8.270 nan 0.000 0.433 296 A N 1.385 124.184 122.820 -0.035 0.000 1.917 296 A HA -0.233 4.087 4.320 0.000 0.000 0.219 296 A C 2.041 179.763 177.584 0.230 0.000 1.182 296 A CA 1.460 53.515 52.037 0.030 0.000 0.633 296 A CB -0.742 18.116 19.000 -0.238 0.000 0.819 296 A HN 0.388 nan 8.150 nan 0.000 0.448 297 F N 0.572 120.494 119.950 -0.045 0.000 2.075 297 F HA -0.184 4.343 4.527 0.000 0.000 0.297 297 F C 2.063 177.782 175.800 -0.134 0.000 1.113 297 F CA 2.020 59.803 58.000 -0.362 0.000 1.218 297 F CB -0.227 38.344 39.000 -0.714 0.000 0.984 297 F HN 0.196 nan 8.300 nan 0.000 0.472 298 I N 0.295 120.912 120.570 0.079 0.000 2.127 298 I HA -0.349 3.821 4.170 0.000 0.000 0.241 298 I C 2.573 178.646 176.117 -0.073 0.000 1.075 298 I CA 1.594 62.859 61.300 -0.057 0.000 1.334 298 I CB -0.628 37.135 38.000 -0.396 0.000 1.040 298 I HN 0.124 nan 8.210 nan 0.000 0.405 299 R N 0.115 120.593 120.500 -0.037 0.000 2.083 299 R HA -0.223 4.117 4.340 0.000 0.000 0.237 299 R C 2.391 178.725 176.300 0.057 0.000 1.137 299 R CA 1.967 58.078 56.100 0.018 0.000 0.951 299 R CB -0.781 29.551 30.300 0.053 0.000 0.851 299 R HN 0.251 nan 8.270 nan 0.000 0.434 300 F N 1.638 121.577 119.950 -0.018 0.000 2.043 300 F HA -0.255 4.272 4.527 0.000 0.000 0.297 300 F C 2.299 178.026 175.800 -0.122 0.000 1.121 300 F CA 1.984 59.979 58.000 -0.008 0.000 1.199 300 F CB -0.386 38.713 39.000 0.165 0.000 0.968 300 F HN -0.128 nan 8.300 nan 0.000 0.478 301 V N -1.880 117.914 119.914 -0.199 0.000 2.970 301 V HA -0.095 4.025 4.120 0.000 0.000 0.260 301 V C 1.787 177.773 176.094 -0.181 0.000 1.100 301 V CA 1.881 64.016 62.300 -0.276 0.000 1.122 301 V CB -1.604 29.998 31.823 -0.368 0.000 0.721 301 V HN 0.564 nan 8.190 nan 0.000 0.483 302 T N -2.669 111.811 114.554 -0.124 0.000 3.037 302 T HA 0.688 5.038 4.350 0.000 0.000 0.251 302 T C 0.643 175.300 174.700 -0.073 0.000 1.079 302 T CA 0.580 62.647 62.100 -0.055 0.000 1.067 302 T CB 0.277 69.153 68.868 0.014 0.000 0.948 302 T HN 1.109 nan 8.240 nan 0.000 0.496 303 A N 0.000 122.744 122.820 -0.126 0.000 2.254 303 A HA 0.000 4.320 4.320 0.000 0.000 0.244 303 A CA 0.000 51.960 52.037 -0.129 0.000 0.836 303 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486