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_F 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 0.000 175.998 176.094 -0.160 0.000 1.182 99 V CA 0.000 62.154 62.300 -0.244 0.000 1.235 99 V CB 0.000 31.400 31.823 -0.705 0.000 1.184 100 A N 2.935 125.685 122.820 -0.117 0.000 2.588 100 A HA 1.080 5.400 4.320 -0.000 0.000 0.290 100 A C 0.088 177.640 177.584 -0.055 0.000 1.136 100 A CA 0.107 52.100 52.037 -0.073 0.000 0.681 100 A CB 1.711 20.679 19.000 -0.053 0.000 1.282 100 A HN 2.636 nan 8.150 nan 0.000 0.421 101 G N -0.852 107.926 108.800 -0.037 0.000 2.655 101 G HA2 0.207 4.167 3.960 -0.000 0.000 0.680 101 G HA3 0.207 4.167 3.960 -0.000 0.000 0.680 101 G C -3.312 171.577 174.900 -0.018 0.000 1.302 101 G CA -0.261 44.821 45.100 -0.030 0.000 0.872 101 G HN 1.030 nan 8.290 nan 0.000 0.540 102 P HA 0.585 nan 4.420 nan 0.000 0.286 102 P C -0.452 176.821 177.300 -0.045 0.000 1.269 102 P CA -0.289 62.795 63.100 -0.026 0.000 0.787 102 P CB 1.532 33.213 31.700 -0.031 0.000 0.920 103 I N 2.114 122.652 120.570 -0.053 0.000 2.569 103 I HA 0.617 4.787 4.170 -0.000 0.000 0.296 103 I C -1.045 174.981 176.117 -0.152 0.000 1.028 103 I CA -1.221 60.002 61.300 -0.129 0.000 1.082 103 I CB 2.090 39.973 38.000 -0.194 0.000 1.264 103 I HN 0.346 nan 8.210 nan 0.000 0.429 104 A N 7.610 130.321 122.820 -0.182 0.000 2.285 104 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 104 A C -1.222 176.228 177.584 -0.223 0.000 1.266 104 A CA -0.428 51.514 52.037 -0.158 0.000 0.832 104 A CB 0.921 19.850 19.000 -0.119 0.000 1.163 104 A HN 0.412 nan 8.150 nan 0.000 0.499 105 V N 2.385 122.167 119.914 -0.221 0.000 2.398 105 V HA 0.742 4.862 4.120 -0.000 0.000 0.286 105 V C 0.838 176.842 176.094 -0.151 0.000 1.026 105 V CA -0.086 62.057 62.300 -0.262 0.000 0.868 105 V CB 1.464 33.087 31.823 -0.333 0.000 0.982 105 V HN 1.027 nan 8.190 nan 0.000 0.443 106 G N 2.133 110.827 108.800 -0.176 0.000 2.489 106 G HA2 0.745 4.705 3.960 -0.000 0.000 0.327 106 G HA3 0.745 4.705 3.960 -0.000 0.000 0.327 106 G C -0.619 174.182 174.900 -0.165 0.000 1.189 106 G CA -0.282 44.703 45.100 -0.192 0.000 0.962 106 G HN 1.242 nan 8.290 nan 0.000 0.486 107 C N -1.414 117.782 119.300 -0.174 0.000 3.321 107 C HA 0.758 5.218 4.460 -0.000 0.000 0.329 107 C C -1.362 173.573 174.990 -0.091 0.000 1.394 107 C CA -1.584 57.331 59.018 -0.173 0.000 1.291 107 C CB 0.278 27.998 27.740 -0.033 0.000 1.606 107 C HN 0.623 nan 8.230 nan 0.000 0.463 108 Y N 1.317 121.574 120.300 -0.072 0.000 2.336 108 Y HA 0.373 4.923 4.550 -0.000 0.000 0.331 108 Y C -1.380 174.497 175.900 -0.037 0.000 1.211 108 Y CA -1.750 56.320 58.100 -0.050 0.000 1.346 108 Y CB -0.088 38.338 38.460 -0.058 0.000 1.271 108 Y HN 0.495 nan 8.280 nan 0.000 0.538 109 P HA -0.294 nan 4.420 nan 0.000 0.217 109 P C 1.172 178.514 177.300 0.070 0.000 1.158 109 P CA 2.947 66.107 63.100 0.100 0.000 0.887 109 P CB 0.122 31.874 31.700 0.087 0.000 0.792 110 A N -1.231 121.634 122.820 0.075 0.000 2.019 110 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 110 A C 2.071 179.573 177.584 -0.137 0.000 1.164 110 A CA 1.340 53.343 52.037 -0.057 0.000 0.644 110 A CB -1.508 17.564 19.000 0.120 0.000 0.805 110 A HN 0.174 nan 8.150 nan 0.000 0.449 111 L N -1.103 120.081 121.223 -0.066 0.000 2.509 111 L HA 0.077 4.417 4.340 -0.000 0.000 0.222 111 L C 2.574 179.439 176.870 -0.009 0.000 1.123 111 L CA 0.409 55.194 54.840 -0.091 0.000 0.856 111 L CB -0.340 41.618 42.059 -0.169 0.000 0.985 111 L HN 0.440 nan 8.230 nan 0.000 0.456 112 G N 1.504 110.338 108.800 0.057 0.000 2.421 112 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 112 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 112 G C -0.610 174.327 174.900 0.062 0.000 1.171 112 G CA 0.694 45.895 45.100 0.168 0.000 0.775 112 G HN 0.307 nan 8.290 nan 0.000 0.543 113 P HA 0.042 nan 4.420 nan 0.000 0.239 113 P C 1.733 179.013 177.300 -0.034 0.000 1.188 113 P CA 1.693 64.788 63.100 -0.007 0.000 0.794 113 P CB 0.312 32.013 31.700 0.001 0.000 0.937 114 T N -3.310 111.205 114.554 -0.065 0.000 2.983 114 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 114 T C 1.711 176.395 174.700 -0.027 0.000 1.037 114 T CA 0.620 62.683 62.100 -0.062 0.000 1.142 114 T CB -0.399 68.403 68.868 -0.109 0.000 0.876 114 T HN -0.153 nan 8.240 nan 0.000 0.455 115 I N 0.182 120.739 120.570 -0.021 0.000 3.565 115 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 115 I C 2.253 178.377 176.117 0.012 0.000 1.193 115 I CA 0.109 61.408 61.300 -0.003 0.000 1.402 115 I CB -0.716 37.279 38.000 -0.007 0.000 1.284 115 I HN 0.169 nan 8.210 nan 0.000 0.454 116 L N 1.663 122.892 121.223 0.010 0.000 2.131 116 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 116 L C -0.056 176.787 176.870 -0.045 0.000 1.092 116 L CA 2.059 56.898 54.840 -0.001 0.000 0.759 116 L CB -2.298 39.751 42.059 -0.016 0.000 0.903 116 L HN 0.150 nan 8.230 nan 0.000 0.435 117 P HA -0.095 nan 4.420 nan 0.000 0.214 117 P C 1.191 178.519 177.300 0.047 0.000 1.163 117 P CA 0.971 64.048 63.100 -0.038 0.000 0.883 117 P CB -0.085 31.592 31.700 -0.038 0.000 0.788 121 Y N 1.613 121.959 120.300 0.077 0.000 2.097 121 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 121 Y C 2.359 178.305 175.900 0.076 0.000 1.152 121 Y CA 2.893 61.026 58.100 0.055 0.000 1.136 121 Y CB 0.002 38.480 38.460 0.029 0.000 0.975 121 Y HN 0.158 nan 8.280 nan 0.000 0.498 122 A N -0.166 122.856 122.820 0.336 0.000 1.877 122 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 122 A C 2.163 179.793 177.584 0.077 0.000 1.186 122 A CA 1.605 53.827 52.037 0.308 0.000 0.620 122 A CB -1.563 17.716 19.000 0.466 0.000 0.822 122 A HN 0.630 nan 8.150 nan 0.000 0.443 123 F N 0.928 120.816 119.950 -0.103 0.000 2.095 123 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 123 F C 2.526 178.128 175.800 -0.331 0.000 1.104 123 F CA 2.278 59.969 58.000 -0.514 0.000 1.232 123 F CB -0.674 38.255 39.000 -0.118 0.000 0.987 123 F HN 0.195 nan 8.300 nan 0.000 0.475 124 T N -0.107 114.381 114.554 -0.110 0.000 2.985 124 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 124 T C 2.068 176.562 174.700 -0.343 0.000 1.076 124 T CA 0.906 62.887 62.100 -0.199 0.000 1.135 124 T CB -0.433 68.404 68.868 -0.051 0.000 0.890 124 T HN 0.348 nan 8.240 nan 0.000 0.480 125 A N 1.268 123.837 122.820 -0.417 0.000 1.873 125 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 125 A C 2.283 179.640 177.584 -0.377 0.000 1.186 125 A CA 1.122 52.925 52.037 -0.389 0.000 0.616 125 A CB -0.372 18.408 19.000 -0.368 0.000 0.823 125 A HN 0.296 nan 8.150 nan 0.000 0.442 126 E N -0.716 119.170 120.200 -0.524 0.000 2.058 126 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 126 E C -0.252 175.824 176.600 -0.873 0.000 0.997 126 E CA 1.102 57.018 56.400 -0.806 0.000 0.801 126 E CB -0.206 28.666 29.700 -1.380 0.000 0.746 126 E HN 0.771 nan 8.360 nan 0.000 0.450 127 Y N -0.378 119.584 120.300 -0.562 0.000 2.837 127 Y HA 0.224 4.774 4.550 -0.000 0.000 0.356 127 Y C -1.724 173.954 175.900 -0.369 0.000 1.035 127 Y CA -1.967 55.826 58.100 -0.512 0.000 1.165 127 Y CB 1.373 39.376 38.460 -0.762 0.000 1.147 127 Y HN 0.021 nan 8.280 nan 0.000 0.628 128 P HA -0.080 nan 4.420 nan 0.000 0.223 128 P C 1.109 178.362 177.300 -0.077 0.000 1.151 128 P CA 1.220 64.248 63.100 -0.120 0.000 0.787 128 P CB 0.311 31.948 31.700 -0.106 0.000 0.788 129 R N -0.737 119.726 120.500 -0.061 0.000 2.297 129 R HA 0.271 4.611 4.340 -0.000 0.000 0.197 129 R C 0.809 177.082 176.300 -0.046 0.000 0.943 129 R CA -0.113 55.959 56.100 -0.047 0.000 1.038 129 R CB -0.061 30.215 30.300 -0.040 0.000 0.957 129 R HN 0.123 nan 8.270 nan 0.000 0.484 130 A N 0.800 123.586 122.820 -0.057 0.000 2.340 130 A HA 0.292 4.612 4.320 -0.000 0.000 0.268 130 A C -0.230 177.364 177.584 0.016 0.000 1.100 130 A CA -0.032 51.997 52.037 -0.015 0.000 0.803 130 A CB 1.085 20.092 19.000 0.011 0.000 1.043 130 A HN 0.067 nan 8.150 nan 0.000 0.488 131 S N 0.739 116.458 115.700 0.032 0.000 2.530 131 S HA 0.466 4.936 4.470 -0.000 0.000 0.322 131 S C -0.689 173.937 174.600 0.043 0.000 1.085 131 S CA -0.454 57.763 58.200 0.029 0.000 1.096 131 S CB 0.847 64.051 63.200 0.006 0.000 0.988 131 S HN 1.565 nan 8.310 nan 0.000 0.466 132 V N 4.828 124.779 119.914 0.061 0.000 2.439 132 V HA 0.622 4.742 4.120 -0.000 0.000 0.282 132 V C -0.252 175.867 176.094 0.043 0.000 1.039 132 V CA -0.376 61.950 62.300 0.044 0.000 0.913 132 V CB 1.445 33.303 31.823 0.058 0.000 0.983 132 V HN 0.928 nan 8.190 nan 0.000 0.460 133 E N 5.747 125.960 120.200 0.020 0.000 2.151 133 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 133 E C -1.808 174.837 176.600 0.074 0.000 0.936 133 E CA -0.721 55.702 56.400 0.038 0.000 0.777 133 E CB 1.659 31.353 29.700 -0.010 0.000 1.108 133 E HN 0.772 nan 8.360 nan 0.000 0.401 134 F N 5.264 125.182 119.950 -0.053 0.000 2.495 134 F HA 0.523 5.050 4.527 -0.000 0.000 0.327 134 F C -0.881 174.894 175.800 -0.040 0.000 1.103 134 F CA -0.719 57.249 58.000 -0.055 0.000 0.949 134 F CB 0.912 39.898 39.000 -0.023 0.000 1.142 134 F HN 0.439 nan 8.300 nan 0.000 0.457 135 R N 3.835 123.886 120.500 -0.748 0.000 2.651 135 R HA 0.507 4.847 4.340 -0.000 0.000 0.278 135 R C -1.861 173.992 176.300 -0.746 0.000 1.010 135 R CA -1.006 54.641 56.100 -0.756 0.000 0.896 135 R CB 1.981 32.082 30.300 -0.331 0.000 1.211 135 R HN 0.626 nan 8.270 nan 0.000 0.456 136 E N 1.496 121.339 120.200 -0.596 0.000 2.216 136 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 136 E C -1.109 175.415 176.600 -0.126 0.000 0.997 136 E CA -0.602 55.627 56.400 -0.284 0.000 0.817 136 E CB 1.505 31.116 29.700 -0.149 0.000 1.096 136 E HN 0.421 nan 8.360 nan 0.000 0.393 137 D N 0.515 120.904 120.400 -0.019 0.000 2.639 137 D HA 0.151 4.791 4.640 -0.000 0.000 0.271 137 D C -0.872 175.502 176.300 0.124 0.000 1.254 137 D CA -0.396 53.622 54.000 0.030 0.000 0.810 137 D CB 1.816 42.617 40.800 0.002 0.000 1.351 137 D HN 0.445 nan 8.370 nan 0.000 0.427 138 T N -1.437 113.167 114.554 0.084 0.000 2.788 138 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 138 T C 1.326 176.103 174.700 0.128 0.000 1.007 138 T CA -0.166 61.975 62.100 0.068 0.000 1.005 138 T CB 1.264 70.144 68.868 0.019 0.000 1.012 138 T HN 0.469 nan 8.240 nan 0.000 0.530 139 Q N 0.777 120.608 119.800 0.052 0.000 2.012 139 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 139 Q C 1.878 177.974 176.000 0.161 0.000 1.009 139 Q CA 2.414 58.291 55.803 0.123 0.000 0.866 139 Q CB -0.275 28.440 28.738 -0.039 0.000 0.945 139 Q HN 0.737 nan 8.270 nan 0.000 0.414 140 N N -0.137 118.614 118.700 0.086 0.000 2.188 140 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 140 N C 1.685 177.258 175.510 0.105 0.000 1.018 140 N CA 1.162 54.263 53.050 0.085 0.000 0.858 140 N CB -0.210 38.304 38.487 0.045 0.000 0.989 140 N HN 0.260 nan 8.380 nan 0.000 0.426 141 R N 0.080 120.633 120.500 0.090 0.000 2.081 141 R HA -0.028 4.311 4.340 -0.000 0.000 0.235 141 R C 1.872 178.229 176.300 0.094 0.000 1.131 141 R CA 0.652 56.796 56.100 0.074 0.000 0.960 141 R CB -0.504 29.825 30.300 0.047 0.000 0.856 141 R HN 0.106 nan 8.270 nan 0.000 0.436 142 L N 1.263 122.570 121.223 0.140 0.000 2.012 142 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 142 L C 2.559 179.548 176.870 0.198 0.000 1.073 142 L CA 1.725 56.652 54.840 0.144 0.000 0.748 142 L CB -0.501 41.683 42.059 0.208 0.000 0.891 142 L HN 0.057 nan 8.230 nan 0.000 0.431 143 R N -1.357 119.351 120.500 0.346 0.000 2.080 143 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 143 R C 2.082 178.552 176.300 0.283 0.000 1.137 143 R CA 2.221 58.614 56.100 0.488 0.000 0.943 143 R CB -0.512 30.014 30.300 0.377 0.000 0.846 143 R HN 0.379 nan 8.270 nan 0.000 0.431 144 T N 1.021 115.678 114.554 0.172 0.000 2.665 144 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 144 T C 1.796 176.537 174.700 0.068 0.000 1.035 144 T CA 1.884 64.047 62.100 0.105 0.000 1.151 144 T CB -0.224 68.685 68.868 0.068 0.000 0.862 144 T HN 0.464 nan 8.240 nan 0.000 0.438 145 Q N -0.099 119.730 119.800 0.048 0.000 2.119 145 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 145 Q C 2.279 178.266 176.000 -0.021 0.000 0.972 145 Q CA 0.819 56.622 55.803 0.001 0.000 0.847 145 Q CB -0.255 28.470 28.738 -0.022 0.000 0.903 145 Q HN 0.283 nan 8.270 nan 0.000 0.433 146 L N 1.558 122.773 121.223 -0.014 0.000 2.005 146 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 146 L C 2.166 179.032 176.870 -0.007 0.000 1.072 146 L CA 1.884 56.682 54.840 -0.070 0.000 0.744 146 L CB -0.510 41.408 42.059 -0.235 0.000 0.895 146 L HN 0.273 nan 8.230 nan 0.000 0.433 147 E N -1.707 118.545 120.200 0.087 0.000 2.338 147 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 147 E C 1.654 178.215 176.600 -0.064 0.000 1.007 147 E CA 0.933 57.330 56.400 -0.005 0.000 0.849 147 E CB -0.453 29.308 29.700 0.102 0.000 0.774 147 E HN 0.530 nan 8.360 nan 0.000 0.506 148 G N 0.662 109.446 108.800 -0.027 0.000 3.088 148 G HA2 0.251 4.211 3.960 -0.000 0.000 0.217 148 G HA3 0.251 4.211 3.960 -0.000 0.000 0.217 148 G C 1.105 175.977 174.900 -0.047 0.000 1.159 148 G CA -0.021 45.058 45.100 -0.035 0.000 0.760 148 G HN 0.452 nan 8.290 nan 0.000 0.550 149 G N 0.366 109.131 108.800 -0.058 0.000 2.155 149 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 149 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 149 G C 0.863 175.728 174.900 -0.058 0.000 0.983 149 G CA 0.721 45.785 45.100 -0.060 0.000 0.676 149 G HN 0.535 nan 8.290 nan 0.000 0.528 150 E N -1.365 118.803 120.200 -0.054 0.000 2.285 150 E HA 0.173 4.523 4.350 -0.000 0.000 0.194 150 E C 0.466 177.021 176.600 -0.076 0.000 0.997 150 E CA 0.400 56.766 56.400 -0.056 0.000 0.845 150 E CB 0.190 29.863 29.700 -0.046 0.000 0.782 150 E HN 0.373 nan 8.360 nan 0.000 0.491 151 L N 0.433 121.601 121.223 -0.091 0.000 2.381 151 L HA 0.159 4.499 4.340 -0.000 0.000 0.268 151 L C 0.405 177.197 176.870 -0.130 0.000 0.997 151 L CA -0.093 54.673 54.840 -0.123 0.000 0.818 151 L CB 1.935 43.911 42.059 -0.139 0.000 1.310 151 L HN -0.199 nan 8.230 nan 0.000 0.416 152 D N 0.770 121.075 120.400 -0.157 0.000 2.216 152 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 152 D C -0.058 176.160 176.300 -0.136 0.000 0.960 152 D CA 1.050 54.961 54.000 -0.148 0.000 0.861 152 D CB 1.149 41.840 40.800 -0.183 0.000 0.985 152 D HN 0.161 nan 8.370 nan 0.000 0.493 153 V N -0.316 119.487 119.914 -0.185 0.000 3.178 153 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 153 V C -1.452 174.525 176.094 -0.195 0.000 1.262 153 V CA -0.896 61.318 62.300 -0.143 0.000 1.030 153 V CB 2.413 34.122 31.823 -0.189 0.000 1.074 153 V HN 0.121 nan 8.190 nan 0.000 0.438 154 A N 3.745 126.460 122.820 -0.175 0.000 2.449 154 A HA 0.885 5.205 4.320 -0.000 0.000 0.302 154 A C -1.462 176.042 177.584 -0.133 0.000 1.048 154 A CA -0.489 51.422 52.037 -0.209 0.000 0.708 154 A CB 1.491 20.286 19.000 -0.341 0.000 1.274 154 A HN 0.556 nan 8.150 nan 0.000 0.410 155 I N 3.332 123.820 120.570 -0.136 0.000 2.330 155 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 155 I C -0.021 175.909 176.117 -0.311 0.000 1.001 155 I CA -0.371 60.859 61.300 -0.117 0.000 1.193 155 I CB 0.450 38.435 38.000 -0.025 0.000 1.345 155 I HN 0.580 nan 8.210 nan 0.000 0.461 156 V N 3.913 123.640 119.914 -0.312 0.000 3.130 156 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 156 V C -0.825 175.145 176.094 -0.207 0.000 1.158 156 V CA -1.031 60.962 62.300 -0.511 0.000 1.029 156 V CB 1.866 33.412 31.823 -0.461 0.000 1.057 156 V HN 0.425 nan 8.190 nan 0.000 0.436 157 Y N 0.307 120.692 120.300 0.142 0.000 2.480 157 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 157 Y C 0.942 176.913 175.900 0.120 0.000 1.220 157 Y CA 0.192 58.376 58.100 0.140 0.000 1.430 157 Y CB 0.219 38.769 38.460 0.150 0.000 1.311 157 Y HN 0.877 nan 8.280 nan 0.000 0.575 158 D N 2.950 123.493 120.400 0.239 0.000 2.845 158 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 158 D C -1.341 175.020 176.300 0.102 0.000 1.158 158 D CA 0.214 54.296 54.000 0.137 0.000 0.990 158 D CB -0.945 39.908 40.800 0.088 0.000 1.094 158 D HN 0.409 nan 8.370 nan 0.000 0.486 159 L N 1.296 122.599 121.223 0.133 0.000 2.409 159 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 159 L C 0.009 176.911 176.870 0.054 0.000 0.980 159 L CA -0.958 53.927 54.840 0.075 0.000 0.826 159 L CB 2.027 44.122 42.059 0.059 0.000 1.268 159 L HN -0.062 nan 8.230 nan 0.000 0.407 160 D N 1.912 122.313 120.400 0.001 0.000 2.751 160 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 160 D C -0.152 176.076 176.300 -0.120 0.000 1.149 160 D CA 0.955 54.925 54.000 -0.049 0.000 0.682 160 D CB -0.714 40.064 40.800 -0.037 0.000 1.068 160 D HN 0.304 nan 8.370 nan 0.000 0.429 161 L N 0.281 121.423 121.223 -0.135 0.000 2.397 161 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 161 L C 1.344 177.956 176.870 -0.430 0.000 1.148 161 L CA -0.030 54.626 54.840 -0.307 0.000 0.825 161 L CB 1.133 43.109 42.059 -0.139 0.000 1.117 161 L HN 0.015 nan 8.230 nan 0.000 0.456 162 S N 3.989 119.205 115.700 -0.806 0.000 2.537 162 S HA 0.109 4.579 4.470 -0.000 0.000 0.286 162 S C -1.142 173.191 174.600 -0.446 0.000 1.299 162 S CA -1.132 56.670 58.200 -0.664 0.000 1.067 162 S CB 0.712 63.362 63.200 -0.916 0.000 0.864 162 S HN 0.446 nan 8.310 nan 0.000 0.494 163 P HA -0.071 nan 4.420 nan 0.000 0.225 163 P C 0.578 177.793 177.300 -0.142 0.000 1.148 163 P CA 0.878 63.883 63.100 -0.158 0.000 0.779 163 P CB 0.064 31.698 31.700 -0.111 0.000 0.780 164 E N -1.738 118.356 120.200 -0.177 0.000 2.472 164 E HA -0.088 4.262 4.350 -0.000 0.000 0.200 164 E C -0.035 176.497 176.600 -0.115 0.000 1.046 164 E CA 0.203 56.499 56.400 -0.174 0.000 0.871 164 E CB -0.072 29.517 29.700 -0.185 0.000 0.806 164 E HN 0.269 nan 8.360 nan 0.000 0.533 165 W N 1.265 122.363 121.300 -0.337 0.000 2.417 165 W HA 0.304 4.964 4.660 -0.000 0.000 0.317 165 W C 0.409 176.660 176.519 -0.446 0.000 1.121 165 W CA -1.165 55.948 57.345 -0.386 0.000 1.208 165 W CB 0.592 29.886 29.460 -0.277 0.000 1.253 165 W HN -0.154 nan 8.180 nan 0.000 0.533 166 Q N 1.800 121.293 119.800 -0.511 0.000 2.259 166 Q HA 0.407 4.747 4.340 -0.000 0.000 0.249 166 Q C 0.314 175.710 176.000 -1.007 0.000 0.914 166 Q CA 0.154 55.459 55.803 -0.831 0.000 0.904 166 Q CB 1.689 29.647 28.738 -1.300 0.000 1.213 166 Q HN 0.570 nan 8.270 nan 0.000 0.428 167 T N -1.920 112.281 114.554 -0.588 0.000 2.903 167 T HA 0.666 5.016 4.350 -0.000 0.000 0.299 167 T C -0.828 173.798 174.700 -0.123 0.000 1.093 167 T CA -0.877 61.032 62.100 -0.319 0.000 1.002 167 T CB 1.697 70.505 68.868 -0.100 0.000 1.127 167 T HN 0.349 nan 8.240 nan 0.000 0.488 168 V N 1.630 121.566 119.914 0.036 0.000 2.638 168 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 168 V C -3.082 173.054 176.094 0.071 0.000 1.052 168 V CA -2.549 59.805 62.300 0.090 0.000 0.885 168 V CB 1.992 33.917 31.823 0.170 0.000 0.999 168 V HN 0.853 nan 8.190 nan 0.000 0.424 169 P HA 0.374 nan 4.420 nan 0.000 0.271 169 P C -0.984 176.337 177.300 0.036 0.000 1.218 169 P CA -0.131 62.994 63.100 0.042 0.000 0.780 169 P CB 0.724 32.445 31.700 0.035 0.000 0.901 173 R N 2.084 122.615 120.500 0.051 0.000 2.716 173 R HA 0.691 5.031 4.340 -0.000 0.000 0.271 173 R C -1.206 175.121 176.300 0.044 0.000 1.028 173 R CA -1.069 55.059 56.100 0.047 0.000 0.883 173 R CB 0.918 31.251 30.300 0.055 0.000 1.250 173 R HN 0.645 nan 8.270 nan 0.000 0.465 174 E N 2.083 122.311 120.200 0.047 0.000 2.319 174 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 174 E C -1.996 174.645 176.600 0.068 0.000 1.050 174 E CA -2.178 54.256 56.400 0.057 0.000 0.878 174 E CB 0.667 30.398 29.700 0.052 0.000 1.066 174 E HN 0.439 nan 8.360 nan 0.000 0.406 178 V N 4.859 124.821 119.914 0.079 0.000 2.487 178 V HA 0.677 4.796 4.120 -0.000 0.000 0.298 178 V C -0.495 175.627 176.094 0.046 0.000 1.028 178 V CA -0.447 61.877 62.300 0.040 0.000 0.860 178 V CB 1.724 33.554 31.823 0.013 0.000 0.991 178 V HN 0.678 nan 8.190 nan 0.000 0.427 179 L N 3.005 124.228 121.223 -0.000 0.000 2.354 179 L HA 0.781 5.121 4.340 -0.000 0.000 0.264 179 L C 0.780 177.670 176.870 0.032 0.000 1.008 179 L CA -0.770 54.052 54.840 -0.030 0.000 0.819 179 L CB 2.073 44.028 42.059 -0.173 0.000 1.339 179 L HN 0.739 nan 8.230 nan 0.000 0.420 180 G N -0.033 108.816 108.800 0.083 0.000 2.527 180 G HA2 0.351 4.311 3.960 -0.000 0.000 0.248 180 G HA3 0.351 4.311 3.960 -0.000 0.000 0.248 180 G C 0.902 175.858 174.900 0.093 0.000 1.231 180 G CA 0.234 45.389 45.100 0.092 0.000 0.838 180 G HN 0.869 nan 8.290 nan 0.000 0.570 181 A N 0.680 123.541 122.820 0.069 0.000 2.076 181 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 181 A C 1.775 179.400 177.584 0.068 0.000 1.160 181 A CA 1.640 53.712 52.037 0.059 0.000 0.653 181 A CB -0.127 18.899 19.000 0.044 0.000 0.801 181 A HN 0.707 nan 8.150 nan 0.000 0.455 182 E N -1.442 118.805 120.200 0.079 0.000 2.465 182 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 182 E C -0.176 176.469 176.600 0.075 0.000 1.028 182 E CA -0.354 56.083 56.400 0.062 0.000 0.899 182 E CB 0.034 29.758 29.700 0.040 0.000 1.032 182 E HN 0.793 nan 8.360 nan 0.000 0.468 183 H N 1.506 120.586 119.070 0.017 0.000 2.764 183 H HA 0.028 4.584 4.556 -0.000 0.000 0.341 183 H C -1.237 174.082 175.328 -0.015 0.000 1.072 183 H CA -1.409 54.644 56.048 0.007 0.000 1.444 183 H CB 1.054 30.814 29.762 -0.004 0.000 1.458 183 H HN -0.105 nan 8.280 nan 0.000 0.572 184 P HA -0.209 nan 4.420 nan 0.000 0.216 184 P C 1.196 178.535 177.300 0.066 0.000 1.150 184 P CA 0.826 63.892 63.100 -0.056 0.000 0.843 184 P CB 0.349 31.968 31.700 -0.135 0.000 0.787 185 L N -0.559 120.817 121.223 0.254 0.000 2.395 185 L HA 0.083 4.423 4.340 -0.000 0.000 0.218 185 L C 2.590 179.492 176.870 0.053 0.000 1.130 185 L CA 0.825 55.736 54.840 0.118 0.000 0.826 185 L CB -2.007 40.065 42.059 0.021 0.000 0.941 185 L HN -0.062 nan 8.230 nan 0.000 0.451 186 A N -0.540 122.335 122.820 0.092 0.000 2.019 186 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 186 A C 2.134 179.732 177.584 0.024 0.000 1.164 186 A CA 1.472 53.532 52.037 0.038 0.000 0.644 186 A CB -0.707 18.332 19.000 0.065 0.000 0.805 186 A HN 0.410 nan 8.150 nan 0.000 0.449 187 G N -1.238 107.579 108.800 0.027 0.000 3.233 187 G HA2 0.396 4.356 3.960 -0.000 0.000 0.234 187 G HA3 0.396 4.356 3.960 -0.000 0.000 0.234 187 G C -0.034 174.871 174.900 0.008 0.000 1.137 187 G CA 0.131 45.241 45.100 0.016 0.000 0.763 187 G HN 0.187 nan 8.290 nan 0.000 0.549 188 V N 1.791 121.707 119.914 0.004 0.000 2.348 188 V HA 0.178 4.298 4.120 -0.000 0.000 0.270 188 V C -0.421 175.668 176.094 -0.008 0.000 1.037 188 V CA -1.120 61.177 62.300 -0.004 0.000 0.872 188 V CB 1.088 32.906 31.823 -0.008 0.000 1.002 188 V HN 0.088 nan 8.190 nan 0.000 0.464 189 D N 3.996 124.393 120.400 -0.006 0.000 2.488 189 D HA 0.452 5.092 4.640 -0.000 0.000 0.238 189 D C 0.719 177.014 176.300 -0.009 0.000 1.138 189 D CA 2.177 56.173 54.000 -0.005 0.000 0.873 189 D CB 0.883 41.682 40.800 -0.003 0.000 1.183 189 D HN 1.032 nan 8.370 nan 0.000 0.458 190 G N 2.138 110.933 108.800 -0.009 0.000 2.660 190 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.247 190 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.247 190 G C -2.676 172.214 174.900 -0.016 0.000 1.328 190 G CA -1.006 44.089 45.100 -0.010 0.000 0.884 190 G HN 0.487 nan 8.290 nan 0.000 0.531 191 P HA 0.496 nan 4.420 nan 0.000 0.272 191 P C -0.032 177.246 177.300 -0.037 0.000 1.240 191 P CA -0.487 62.600 63.100 -0.022 0.000 0.791 191 P CB 0.881 32.572 31.700 -0.015 0.000 0.978 192 V N 2.727 122.609 119.914 -0.054 0.000 2.465 192 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 192 V C 0.968 177.019 176.094 -0.072 0.000 1.045 192 V CA -0.527 61.723 62.300 -0.083 0.000 0.938 192 V CB 0.570 32.314 31.823 -0.132 0.000 0.986 192 V HN 0.409 nan 8.190 nan 0.000 0.467 193 R N 3.479 123.937 120.500 -0.070 0.000 2.296 193 R HA 0.143 4.483 4.340 -0.000 0.000 0.323 193 R C 0.821 177.073 176.300 -0.080 0.000 1.067 193 R CA -0.508 55.560 56.100 -0.052 0.000 0.946 193 R CB 0.548 30.823 30.300 -0.040 0.000 0.991 193 R HN 0.563 nan 8.270 nan 0.000 0.448 194 L N 4.060 125.259 121.223 -0.041 0.000 2.079 194 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 194 L C 2.184 179.049 176.870 -0.008 0.000 1.081 194 L CA 2.012 56.831 54.840 -0.036 0.000 0.752 194 L CB -0.477 41.644 42.059 0.103 0.000 0.896 194 L HN 0.830 nan 8.230 nan 0.000 0.433 195 A N -0.076 122.794 122.820 0.083 0.000 2.032 195 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 195 A C 1.611 179.048 177.584 -0.245 0.000 1.165 195 A CA 1.879 53.897 52.037 -0.030 0.000 0.645 195 A CB -0.974 18.066 19.000 0.066 0.000 0.807 195 A HN 0.701 nan 8.150 nan 0.000 0.453 196 D N -1.029 119.254 120.400 -0.195 0.000 2.328 196 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 196 D C 0.979 177.160 176.300 -0.199 0.000 1.072 196 D CA 0.049 53.947 54.000 -0.169 0.000 0.850 196 D CB -0.368 40.378 40.800 -0.089 0.000 0.922 196 D HN 0.442 nan 8.370 nan 0.000 0.516 197 L N -0.180 120.796 121.223 -0.411 0.000 2.607 197 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 197 L C 2.287 178.916 176.870 -0.402 0.000 1.123 197 L CA 0.157 54.681 54.840 -0.527 0.000 0.890 197 L CB -0.033 41.280 42.059 -1.243 0.000 1.103 197 L HN 0.075 nan 8.230 nan 0.000 0.468 198 A N 0.456 122.838 122.820 -0.729 0.000 1.971 198 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 198 A C 2.028 179.443 177.584 -0.282 0.000 1.182 198 A CA 1.811 53.238 52.037 -1.018 0.000 0.649 198 A CB -0.177 18.312 19.000 -0.851 0.000 0.818 198 A HN 0.353 nan 8.150 nan 0.000 0.458 199 E N -0.355 119.781 120.200 -0.107 0.000 2.474 199 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 199 E C -0.162 176.417 176.600 -0.035 0.000 1.039 199 E CA 0.002 56.359 56.400 -0.070 0.000 0.881 199 E CB -0.135 29.480 29.700 -0.141 0.000 0.970 199 E HN 0.721 nan 8.360 nan 0.000 0.486 200 H N 1.713 120.869 119.070 0.143 0.000 2.487 200 H HA 0.193 4.749 4.556 -0.000 0.000 0.333 200 H C -1.810 173.760 175.328 0.402 0.000 1.114 200 H CA -1.729 54.486 56.048 0.279 0.000 1.310 200 H CB 1.013 30.985 29.762 0.351 0.000 1.462 200 H HN -0.040 nan 8.280 nan 0.000 0.516 204 L N 5.519 126.659 121.223 -0.138 0.000 2.275 204 L HA 0.700 5.040 4.340 -0.000 0.000 0.288 204 L C -0.406 176.391 176.870 -0.122 0.000 1.046 204 L CA -0.284 54.466 54.840 -0.149 0.000 0.805 204 L CB 1.349 43.337 42.059 -0.118 0.000 1.193 204 L HN 0.693 nan 8.230 nan 0.000 0.426 205 L N 5.245 126.394 121.223 -0.124 0.000 2.433 205 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 205 L C -0.326 176.513 176.870 -0.052 0.000 1.120 205 L CA 0.447 55.230 54.840 -0.095 0.000 0.879 205 L CB -0.181 41.822 42.059 -0.094 0.000 1.232 205 L HN 0.645 nan 8.230 nan 0.000 0.454 206 D N 5.129 125.500 120.400 -0.050 0.000 2.524 206 D HA 0.440 5.080 4.640 -0.000 0.000 0.222 206 D C -0.696 175.589 176.300 -0.027 0.000 1.142 206 D CA 0.019 53.997 54.000 -0.037 0.000 0.973 206 D CB 0.488 41.265 40.800 -0.039 0.000 1.025 206 D HN 0.583 nan 8.370 nan 0.000 0.519 207 A N 3.845 126.654 122.820 -0.018 0.000 2.943 207 A HA 0.479 4.799 4.320 -0.000 0.000 0.327 207 A C -2.609 174.939 177.584 -0.060 0.000 1.141 207 A CA -1.334 50.690 52.037 -0.023 0.000 0.773 207 A CB 0.797 19.815 19.000 0.030 0.000 1.143 207 A HN 0.219 nan 8.150 nan 0.000 0.463 208 P HA 0.024 nan 4.420 nan 0.000 0.263 208 P C -1.818 175.338 177.300 -0.239 0.000 1.175 208 P CA -0.389 62.645 63.100 -0.109 0.000 0.761 208 P CB 0.589 32.234 31.700 -0.090 0.000 0.794 209 P HA -0.046 nan 4.420 nan 0.000 0.249 209 P C 1.023 178.312 177.300 -0.018 0.000 1.229 209 P CA 0.533 63.600 63.100 -0.055 0.000 0.788 209 P CB -0.025 31.687 31.700 0.020 0.000 1.072 210 S N -0.729 114.957 115.700 -0.024 0.000 2.402 210 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 210 S C 1.774 176.393 174.600 0.032 0.000 1.021 210 S CA 1.699 59.895 58.200 -0.008 0.000 0.974 210 S CB -1.838 61.367 63.200 0.007 0.000 0.800 210 S HN 0.114 nan 8.310 nan 0.000 0.484 211 T N 3.126 117.680 114.554 -0.000 0.000 2.622 211 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 211 T C 1.693 176.387 174.700 -0.009 0.000 1.047 211 T CA 1.919 64.012 62.100 -0.012 0.000 1.159 211 T CB -0.889 67.963 68.868 -0.027 0.000 0.863 211 T HN 0.662 nan 8.240 nan 0.000 0.422 212 N N -0.007 118.691 118.700 -0.002 0.000 2.244 212 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 212 N C 1.947 177.460 175.510 0.005 0.000 1.016 212 N CA 0.627 53.672 53.050 -0.008 0.000 0.866 212 N CB -0.188 38.296 38.487 -0.005 0.000 0.980 212 N HN 0.488 nan 8.380 nan 0.000 0.430 213 H N 1.463 120.500 119.070 -0.056 0.000 2.326 213 H HA 0.076 4.632 4.556 -0.000 0.000 0.301 213 H C 0.997 176.290 175.328 -0.058 0.000 1.081 213 H CA 0.985 56.998 56.048 -0.059 0.000 1.334 213 H CB -0.055 29.662 29.762 -0.075 0.000 1.385 213 H HN 0.130 nan 8.280 nan 0.000 0.504 217 V N 1.311 121.035 119.914 -0.317 0.000 2.295 217 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 217 V C 2.514 178.460 176.094 -0.246 0.000 1.049 217 V CA 2.038 64.178 62.300 -0.267 0.000 1.024 217 V CB -0.564 31.091 31.823 -0.282 0.000 0.648 217 V HN 0.347 nan 8.190 nan 0.000 0.447 218 C N -0.370 118.739 119.300 -0.319 0.000 2.398 218 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 218 C C 2.937 177.573 174.990 -0.591 0.000 1.222 218 C CA 1.644 60.273 59.018 -0.649 0.000 1.746 218 C CB -1.140 26.195 27.740 -0.674 0.000 2.039 218 C HN 0.565 nan 8.230 nan 0.000 0.470 219 R N 1.047 121.342 120.500 -0.341 0.000 2.094 219 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 219 R C 2.145 178.355 176.300 -0.151 0.000 1.137 219 R CA 1.912 57.887 56.100 -0.208 0.000 0.943 219 R CB -0.417 29.797 30.300 -0.143 0.000 0.850 219 R HN 0.598 nan 8.270 nan 0.000 0.433 220 E N -0.729 119.389 120.200 -0.137 0.000 2.130 220 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 220 E C 1.627 178.191 176.600 -0.061 0.000 0.998 220 E CA 1.313 57.662 56.400 -0.086 0.000 0.806 220 E CB -0.123 29.528 29.700 -0.081 0.000 0.738 220 E HN 0.527 nan 8.360 nan 0.000 0.459 221 A N -0.110 122.657 122.820 -0.089 0.000 2.208 221 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 221 A C 1.612 179.260 177.584 0.106 0.000 1.161 221 A CA 0.876 52.927 52.037 0.023 0.000 0.782 221 A CB -0.025 19.041 19.000 0.109 0.000 0.816 221 A HN 0.328 nan 8.150 nan 0.000 0.477 222 G N -1.374 107.426 108.800 0.001 0.000 2.149 222 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.235 222 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.235 222 G C -0.078 174.927 174.900 0.175 0.000 1.018 222 G CA 0.348 45.487 45.100 0.065 0.000 0.728 222 G HN 1.560 nan 8.290 nan 0.000 0.508 223 F N -2.017 117.944 119.950 0.019 0.000 2.662 223 F HA 0.889 5.416 4.527 -0.000 0.000 0.312 223 F C -0.283 175.543 175.800 0.043 0.000 1.113 223 F CA -1.596 56.424 58.000 0.033 0.000 0.951 223 F CB 1.012 40.041 39.000 0.049 0.000 1.344 223 F HN 0.689 nan 8.300 nan 0.000 0.462 224 A N 2.589 125.540 122.820 0.218 0.000 2.292 224 A HA 0.774 5.094 4.320 -0.000 0.000 0.319 224 A C -2.661 175.167 177.584 0.406 0.000 1.206 224 A CA -1.797 50.324 52.037 0.140 0.000 0.835 224 A CB 0.035 19.090 19.000 0.092 0.000 1.164 224 A HN 0.604 nan 8.150 nan 0.000 0.505 225 P HA 0.172 nan 4.420 nan 0.000 0.272 225 P C -0.784 176.648 177.300 0.219 0.000 1.223 225 P CA -0.161 63.206 63.100 0.445 0.000 0.784 225 P CB 0.578 32.428 31.700 0.250 0.000 0.923 226 R N 1.233 121.850 120.500 0.195 0.000 2.248 226 R HA 0.303 4.643 4.340 -0.000 0.000 0.337 226 R C -0.430 175.875 176.300 0.007 0.000 1.106 226 R CA -0.608 55.541 56.100 0.082 0.000 0.959 226 R CB 0.213 30.560 30.300 0.077 0.000 1.075 226 R HN 0.281 nan 8.270 nan 0.000 0.480 227 V N 3.603 123.497 119.914 -0.032 0.000 2.389 227 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 227 V C 1.098 177.118 176.094 -0.123 0.000 1.049 227 V CA 0.222 62.470 62.300 -0.087 0.000 0.932 227 V CB 0.931 32.707 31.823 -0.078 0.000 1.011 227 V HN 0.927 nan 8.190 nan 0.000 0.475 228 A N 4.634 127.367 122.820 -0.145 0.000 1.903 228 A HA 0.229 4.549 4.320 -0.000 0.000 0.213 228 A C 0.498 177.703 177.584 -0.630 0.000 1.185 228 A CA 1.053 52.909 52.037 -0.302 0.000 0.628 228 A CB 0.101 19.022 19.000 -0.131 0.000 0.830 228 A HN 0.656 nan 8.150 nan 0.000 0.446 229 Y N -1.451 118.861 120.300 0.019 0.000 2.588 229 Y HA 0.595 5.145 4.550 -0.000 0.000 0.343 229 Y C -0.024 175.864 175.900 -0.020 0.000 1.065 229 Y CA -1.081 57.056 58.100 0.061 0.000 1.038 229 Y CB 1.555 40.158 38.460 0.239 0.000 1.297 229 Y HN 0.423 nan 8.280 nan 0.000 0.467 230 R N -0.205 120.374 120.500 0.131 0.000 2.740 230 R HA 0.906 5.246 4.340 -0.000 0.000 0.273 230 R C -1.705 174.567 176.300 -0.047 0.000 0.998 230 R CA -0.849 55.254 56.100 0.004 0.000 0.900 230 R CB 2.425 32.712 30.300 -0.021 0.000 1.223 230 R HN 0.648 nan 8.270 nan 0.000 0.466 231 T N -0.476 114.017 114.554 -0.101 0.000 2.885 231 T HA 0.526 4.876 4.350 -0.000 0.000 0.322 231 T C -0.396 174.251 174.700 -0.088 0.000 1.387 231 T CA 0.001 62.023 62.100 -0.130 0.000 1.041 231 T CB 1.860 70.566 68.868 -0.269 0.000 1.287 231 T HN 0.740 nan 8.240 nan 0.000 0.491 232 A N 2.889 125.675 122.820 -0.058 0.000 2.275 232 A HA 0.312 4.632 4.320 -0.000 0.000 0.212 232 A C 0.811 178.398 177.584 0.005 0.000 1.201 232 A CA 0.064 52.089 52.037 -0.021 0.000 0.843 232 A CB -0.357 18.638 19.000 -0.009 0.000 0.873 232 A HN 0.633 nan 8.150 nan 0.000 0.492 233 N N -0.594 118.089 118.700 -0.028 0.000 2.422 233 N HA 0.246 4.986 4.740 -0.000 0.000 0.266 233 N C 0.168 175.686 175.510 0.013 0.000 1.007 233 N CA -0.806 52.248 53.050 0.006 0.000 0.941 233 N CB 0.376 38.843 38.487 -0.034 0.000 1.115 233 N HN 0.128 nan 8.380 nan 0.000 0.492 234 F N 3.204 123.113 119.950 -0.067 0.000 2.095 234 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 234 F C 2.041 177.766 175.800 -0.125 0.000 1.104 234 F CA 1.627 59.587 58.000 -0.066 0.000 1.232 234 F CB 0.215 39.205 39.000 -0.017 0.000 0.987 234 F HN 0.624 nan 8.300 nan 0.000 0.475 235 E N -0.389 119.830 120.200 0.032 0.000 2.204 235 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 235 E C 2.011 178.456 176.600 -0.258 0.000 0.989 235 E CA 1.805 58.077 56.400 -0.213 0.000 0.824 235 E CB -0.512 28.882 29.700 -0.510 0.000 0.756 235 E HN 0.353 nan 8.360 nan 0.000 0.477 236 T N -0.119 114.295 114.554 -0.234 0.000 2.821 236 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 236 T C 1.792 176.237 174.700 -0.425 0.000 1.046 236 T CA 1.200 63.101 62.100 -0.332 0.000 1.139 236 T CB -0.373 68.251 68.868 -0.407 0.000 0.871 236 T HN 0.324 nan 8.240 nan 0.000 0.454 237 A N 2.037 124.642 122.820 -0.357 0.000 1.877 237 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 237 A C 2.391 179.852 177.584 -0.205 0.000 1.186 237 A CA 1.405 53.259 52.037 -0.304 0.000 0.620 237 A CB -0.469 18.334 19.000 -0.328 0.000 0.822 237 A HN 0.411 nan 8.150 nan 0.000 0.443 238 R N -0.584 119.772 120.500 -0.240 0.000 2.075 238 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 238 R C 2.478 178.752 176.300 -0.045 0.000 1.126 238 R CA 1.130 57.140 56.100 -0.150 0.000 0.963 238 R CB -0.456 29.747 30.300 -0.162 0.000 0.858 238 R HN 0.503 nan 8.270 nan 0.000 0.435 239 A N 0.801 123.601 122.820 -0.033 0.000 1.902 239 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 239 A C 1.810 179.507 177.584 0.188 0.000 1.181 239 A CA 1.149 53.231 52.037 0.074 0.000 0.623 239 A CB -0.493 18.557 19.000 0.084 0.000 0.818 239 A HN 0.155 nan 8.150 nan 0.000 0.443 240 F N -0.019 119.866 119.950 -0.108 0.000 2.146 240 F HA -0.111 4.415 4.527 -0.000 0.000 0.298 240 F C 2.551 178.306 175.800 -0.075 0.000 1.096 240 F CA 0.882 58.805 58.000 -0.128 0.000 1.275 240 F CB -0.981 37.912 39.000 -0.179 0.000 1.008 240 F HN 0.022 nan 8.300 nan 0.000 0.480 241 V N -0.049 119.947 119.914 0.137 0.000 2.287 241 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 241 V C 2.731 178.868 176.094 0.070 0.000 1.053 241 V CA 2.063 64.414 62.300 0.085 0.000 1.027 241 V CB -1.592 30.259 31.823 0.048 0.000 0.646 241 V HN 0.449 nan 8.190 nan 0.000 0.447 242 G N -0.385 108.448 108.800 0.055 0.000 2.450 242 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 242 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 242 G C 1.662 176.585 174.900 0.038 0.000 1.130 242 G CA 0.838 45.966 45.100 0.048 0.000 0.760 242 G HN 0.383 nan 8.290 nan 0.000 0.557 243 R N 0.311 120.823 120.500 0.019 0.000 2.275 243 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 243 R C 1.714 178.007 176.300 -0.012 0.000 0.989 243 R CA 0.519 56.608 56.100 -0.018 0.000 1.016 243 R CB -0.494 29.755 30.300 -0.085 0.000 0.918 243 R HN 0.508 nan 8.270 nan 0.000 0.473 244 G N -0.486 108.329 108.800 0.026 0.000 2.131 244 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 244 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 244 G C 0.298 175.241 174.900 0.072 0.000 0.990 244 G CA 0.208 45.347 45.100 0.066 0.000 0.671 244 G HN 0.209 nan 8.290 nan 0.000 0.521 245 L N 0.259 121.501 121.223 0.031 0.000 2.551 245 L HA 0.460 4.800 4.340 -0.000 0.000 0.228 245 L C 1.696 178.675 176.870 0.182 0.000 1.153 245 L CA 1.908 56.787 54.840 0.065 0.000 0.851 245 L CB -1.147 40.829 42.059 -0.139 0.000 0.959 245 L HN 1.216 nan 8.230 nan 0.000 0.451 246 G N -2.666 106.236 108.800 0.170 0.000 2.327 246 G HA2 0.197 4.157 3.960 -0.000 0.000 0.291 246 G HA3 0.197 4.157 3.960 -0.000 0.000 0.291 246 G C -1.751 173.262 174.900 0.188 0.000 1.290 246 G CA -0.345 44.858 45.100 0.171 0.000 0.857 246 G HN 0.058 nan 8.290 nan 0.000 0.520 247 W N -0.628 120.724 121.300 0.086 0.000 2.671 247 W HA 0.859 5.519 4.660 -0.000 0.000 0.360 247 W C -0.619 175.909 176.519 0.014 0.000 1.128 247 W CA -0.444 56.901 57.345 -0.001 0.000 1.184 247 W CB 1.126 30.533 29.460 -0.089 0.000 1.415 247 W HN 0.949 nan 8.180 nan 0.000 0.604 248 T N 0.303 114.959 114.554 0.169 0.000 2.787 248 T HA 0.647 4.997 4.350 -0.000 0.000 0.297 248 T C -1.720 173.106 174.700 0.210 0.000 1.221 248 T CA -0.696 61.380 62.100 -0.040 0.000 1.006 248 T CB 1.519 70.313 68.868 -0.123 0.000 1.328 248 T HN 0.413 nan 8.240 nan 0.000 0.509 249 L N 2.373 123.656 121.223 0.099 0.000 2.362 249 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 249 L C -1.031 175.861 176.870 0.037 0.000 0.998 249 L CA -0.722 54.196 54.840 0.129 0.000 0.820 249 L CB 1.776 43.936 42.059 0.169 0.000 1.270 249 L HN 0.449 nan 8.230 nan 0.000 0.415 250 L N 3.106 124.357 121.223 0.045 0.000 2.371 250 L HA 0.450 4.790 4.340 -0.000 0.000 0.262 250 L C 0.393 177.336 176.870 0.122 0.000 1.006 250 L CA -0.612 54.259 54.840 0.053 0.000 0.818 250 L CB 2.449 44.480 42.059 -0.048 0.000 1.354 250 L HN 0.565 nan 8.230 nan 0.000 0.415 251 L N 0.181 121.492 121.223 0.146 0.000 2.446 251 L HA 0.194 4.534 4.340 -0.000 0.000 0.219 251 L C 0.291 177.249 176.870 0.148 0.000 1.116 251 L CA 0.686 55.557 54.840 0.053 0.000 0.844 251 L CB -0.002 41.912 42.059 -0.242 0.000 0.970 251 L HN 0.592 nan 8.230 nan 0.000 0.457 252 Q N -0.355 119.612 119.800 0.279 0.000 2.421 252 Q HA 0.442 4.782 4.340 -0.000 0.000 0.280 252 Q C -0.926 175.259 176.000 0.309 0.000 1.085 252 Q CA -0.723 55.224 55.803 0.239 0.000 0.807 252 Q CB 3.030 31.858 28.738 0.149 0.000 1.405 252 Q HN -0.010 nan 8.270 nan 0.000 0.419 253 R N 2.033 122.648 120.500 0.193 0.000 2.371 253 R HA 0.403 4.743 4.340 -0.000 0.000 0.312 253 R C -2.503 173.883 176.300 0.143 0.000 0.980 253 R CA -1.589 54.618 56.100 0.177 0.000 0.867 253 R CB 0.856 31.225 30.300 0.116 0.000 1.163 253 R HN 0.360 nan 8.270 nan 0.000 0.492 254 P HA -0.054 nan 4.420 nan 0.000 0.263 254 P C 0.131 177.488 177.300 0.094 0.000 1.175 254 P CA -0.072 63.106 63.100 0.129 0.000 0.761 254 P CB 0.702 32.501 31.700 0.166 0.000 0.794 255 R N 3.858 124.400 120.500 0.069 0.000 2.113 255 R HA -0.111 4.229 4.340 -0.000 0.000 0.244 255 R C -0.029 176.305 176.300 0.057 0.000 1.142 255 R CA 1.734 57.867 56.100 0.055 0.000 0.953 255 R CB -1.045 29.280 30.300 0.040 0.000 0.860 255 R HN 0.330 nan 8.270 nan 0.000 0.438 256 V N 2.538 122.490 119.914 0.064 0.000 2.364 256 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 256 V C -0.531 175.605 176.094 0.070 0.000 1.036 256 V CA -0.535 61.802 62.300 0.062 0.000 0.880 256 V CB 1.434 33.295 31.823 0.063 0.000 0.991 256 V HN 0.237 nan 8.190 nan 0.000 0.460 257 D N 4.433 124.868 120.400 0.059 0.000 2.885 257 D HA 0.201 4.841 4.640 -0.000 0.000 0.234 257 D C -0.207 176.127 176.300 0.056 0.000 1.129 257 D CA 0.514 54.547 54.000 0.056 0.000 0.991 257 D CB 0.287 41.114 40.800 0.045 0.000 1.137 257 D HN 0.280 nan 8.370 nan 0.000 0.459 258 V N 0.044 119.999 119.914 0.068 0.000 2.971 258 V HA 0.376 4.496 4.120 -0.000 0.000 0.309 258 V C 0.535 176.684 176.094 0.092 0.000 1.130 258 V CA -1.024 61.320 62.300 0.073 0.000 0.964 258 V CB 2.416 34.283 31.823 0.074 0.000 1.029 258 V HN 0.268 nan 8.190 nan 0.000 0.427 259 T N -0.713 113.897 114.554 0.093 0.000 2.897 259 T HA 0.413 4.763 4.350 -0.000 0.000 0.278 259 T C 0.993 175.825 174.700 0.221 0.000 0.981 259 T CA -0.244 61.916 62.100 0.099 0.000 0.973 259 T CB 0.717 69.626 68.868 0.069 0.000 1.092 259 T HN 0.512 nan 8.240 nan 0.000 0.543 260 Y N 0.381 120.715 120.300 0.056 0.000 2.193 260 Y HA -0.179 4.371 4.550 -0.000 0.000 0.285 260 Y C 2.569 178.494 175.900 0.041 0.000 1.166 260 Y CA 1.198 59.327 58.100 0.050 0.000 1.181 260 Y CB -0.112 38.380 38.460 0.054 0.000 0.976 260 Y HN 0.727 nan 8.280 nan 0.000 0.520 261 E N -0.570 119.753 120.200 0.205 0.000 2.511 261 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 261 E C 1.373 178.025 176.600 0.088 0.000 1.066 261 E CA 0.414 56.886 56.400 0.119 0.000 0.871 261 E CB -0.022 29.731 29.700 0.089 0.000 0.863 261 E HN 0.585 nan 8.360 nan 0.000 0.520 262 G N 1.363 110.223 108.800 0.101 0.000 2.149 262 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 262 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 262 G C -0.030 174.906 174.900 0.060 0.000 1.018 262 G CA -0.079 45.065 45.100 0.073 0.000 0.728 262 G HN 0.154 nan 8.290 nan 0.000 0.508 263 L N 1.250 122.511 121.223 0.063 0.000 2.325 263 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 263 L C -1.570 175.329 176.870 0.050 0.000 1.023 263 L CA -2.524 52.346 54.840 0.049 0.000 0.811 263 L CB 1.872 43.957 42.059 0.044 0.000 1.249 263 L HN -0.064 nan 8.230 nan 0.000 0.431 264 P HA 0.152 nan 4.420 nan 0.000 0.274 264 P C -0.944 176.381 177.300 0.042 0.000 1.237 264 P CA -0.232 62.894 63.100 0.042 0.000 0.793 264 P CB 1.780 33.502 31.700 0.037 0.000 0.977 265 V N 1.935 121.873 119.914 0.039 0.000 2.823 265 V HA 0.286 4.406 4.120 -0.000 0.000 0.312 265 V C -0.251 175.861 176.094 0.031 0.000 1.072 265 V CA -0.880 61.441 62.300 0.035 0.000 0.937 265 V CB 2.617 34.458 31.823 0.030 0.000 1.013 265 V HN 0.221 nan 8.190 nan 0.000 0.430 266 V N 5.315 125.243 119.914 0.024 0.000 2.370 266 V HA 0.473 4.593 4.120 -0.000 0.000 0.283 266 V C -0.286 175.812 176.094 0.008 0.000 1.023 266 V CA -0.506 61.803 62.300 0.015 0.000 0.857 266 V CB 1.749 33.578 31.823 0.009 0.000 0.985 266 V HN 0.580 nan 8.190 nan 0.000 0.443 267 V N 5.195 125.118 119.914 0.015 0.000 2.435 267 V HA 0.597 4.717 4.120 -0.000 0.000 0.290 267 V C -0.122 175.978 176.094 0.009 0.000 1.030 267 V CA -0.735 61.575 62.300 0.018 0.000 0.881 267 V CB 1.720 33.564 31.823 0.035 0.000 0.983 267 V HN 0.828 nan 8.190 nan 0.000 0.445 268 K N 5.451 125.852 120.400 0.002 0.000 2.422 268 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 268 K C -2.752 173.847 176.600 -0.001 0.000 0.933 268 K CA -1.807 54.475 56.287 -0.009 0.000 0.798 268 K CB 2.614 35.092 32.500 -0.037 0.000 1.238 268 K HN 0.388 nan 8.250 nan 0.000 0.428 269 P HA 0.215 nan 4.420 nan 0.000 0.272 269 P C -0.704 176.591 177.300 -0.008 0.000 1.240 269 P CA -0.183 62.920 63.100 0.005 0.000 0.791 269 P CB 0.635 32.339 31.700 0.007 0.000 0.978 270 I N 0.191 120.760 120.570 -0.001 0.000 2.493 270 I HA 0.638 4.808 4.170 -0.000 0.000 0.298 270 I C 0.359 176.472 176.117 -0.007 0.000 0.998 270 I CA -0.497 60.796 61.300 -0.011 0.000 1.137 270 I CB 1.745 39.744 38.000 -0.001 0.000 1.310 270 I HN 0.417 nan 8.210 nan 0.000 0.445 271 A N 3.319 126.131 122.820 -0.012 0.000 2.552 271 A HA 0.717 5.037 4.320 -0.000 0.000 0.288 271 A C -0.748 176.832 177.584 -0.007 0.000 1.193 271 A CA -0.619 51.414 52.037 -0.007 0.000 0.713 271 A CB 0.840 19.836 19.000 -0.007 0.000 1.305 271 A HN 0.764 nan 8.150 nan 0.000 0.424 272 E N -0.465 119.733 120.200 -0.004 0.000 2.222 272 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 272 E C -2.262 174.340 176.600 0.004 0.000 1.415 272 E CA 0.627 57.026 56.400 -0.001 0.000 0.689 272 E CB -1.626 28.072 29.700 -0.003 0.000 1.107 272 E HN 0.516 nan 8.360 nan 0.000 0.350 273 P HA 0.113 nan 4.420 nan 0.000 0.284 273 P C -0.529 176.770 177.300 -0.002 0.000 1.258 273 P CA -0.666 62.433 63.100 -0.001 0.000 0.824 273 P CB 0.797 32.494 31.700 -0.004 0.000 1.038 274 K N 2.769 123.169 120.400 0.001 0.000 2.451 274 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 274 K C -1.987 174.617 176.600 0.007 0.000 1.020 274 K CA -1.333 54.957 56.287 0.005 0.000 1.008 274 K CB -0.621 31.884 32.500 0.007 0.000 0.917 274 K HN 0.321 nan 8.250 nan 0.000 0.478 275 P HA 0.036 nan 4.420 nan 0.000 0.274 275 P C -0.585 176.736 177.300 0.035 0.000 1.231 275 P CA -0.465 62.645 63.100 0.017 0.000 0.790 275 P CB 0.991 32.705 31.700 0.023 0.000 0.951 276 A N 2.617 125.463 122.820 0.043 0.000 2.531 276 A HA 0.119 4.439 4.320 -0.000 0.000 0.236 276 A C 0.819 178.446 177.584 0.071 0.000 1.062 276 A CA 0.216 52.285 52.037 0.053 0.000 0.760 276 A CB -0.590 18.443 19.000 0.055 0.000 0.995 276 A HN 0.528 nan 8.150 nan 0.000 0.501 277 S N 0.335 116.065 115.700 0.049 0.000 2.562 277 S HA 0.358 4.828 4.470 -0.000 0.000 0.281 277 S C 0.017 174.636 174.600 0.031 0.000 1.333 277 S CA -0.343 57.883 58.200 0.042 0.000 1.052 277 S CB 0.254 63.475 63.200 0.035 0.000 0.884 277 S HN 0.579 nan 8.310 nan 0.000 0.506 278 V N 3.818 123.736 119.914 0.006 0.000 2.398 278 V HA 0.577 4.697 4.120 -0.000 0.000 0.286 278 V C 0.414 176.530 176.094 0.036 0.000 1.026 278 V CA -0.942 61.339 62.300 -0.032 0.000 0.868 278 V CB 1.125 32.820 31.823 -0.213 0.000 0.982 278 V HN 0.976 nan 8.190 nan 0.000 0.443 279 A N 4.978 127.834 122.820 0.060 0.000 2.401 279 A HA 0.631 4.951 4.320 -0.000 0.000 0.259 279 A C -0.215 177.462 177.584 0.154 0.000 1.103 279 A CA -0.259 51.831 52.037 0.088 0.000 0.789 279 A CB 0.554 19.592 19.000 0.064 0.000 1.035 279 A HN 0.676 nan 8.150 nan 0.000 0.491 280 V N 3.781 123.780 119.914 0.140 0.000 2.465 280 V HA 0.472 4.592 4.120 -0.000 0.000 0.279 280 V C 0.332 176.460 176.094 0.055 0.000 1.045 280 V CA -0.111 62.252 62.300 0.105 0.000 0.938 280 V CB 0.946 32.807 31.823 0.064 0.000 0.986 280 V HN 0.949 nan 8.190 nan 0.000 0.467 281 V N 3.507 123.444 119.914 0.038 0.000 3.001 281 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 281 V C -0.473 175.646 176.094 0.042 0.000 1.099 281 V CA -0.924 61.403 62.300 0.045 0.000 0.989 281 V CB 2.017 33.870 31.823 0.050 0.000 1.040 281 V HN 0.564 nan 8.190 nan 0.000 0.434 282 V N 2.488 122.457 119.914 0.092 0.000 2.509 282 V HA 0.915 5.035 4.120 -0.000 0.000 0.284 282 V C 0.361 176.556 176.094 0.168 0.000 1.047 282 V CA 0.578 62.973 62.300 0.159 0.000 0.952 282 V CB 0.978 32.950 31.823 0.248 0.000 0.988 282 V HN 1.792 nan 8.190 nan 0.000 0.469 283 A N 6.269 129.158 122.820 0.114 0.000 2.475 283 A HA 0.987 5.307 4.320 -0.000 0.000 0.301 283 A C -1.382 176.182 177.584 -0.034 0.000 1.059 283 A CA -0.476 51.515 52.037 -0.078 0.000 0.710 283 A CB 1.463 20.384 19.000 -0.132 0.000 1.288 283 A HN 1.670 nan 8.150 nan 0.000 0.408 284 W N 0.546 121.681 121.300 -0.276 0.000 3.074 284 W HA 0.623 5.283 4.660 -0.000 0.000 0.332 284 W C -1.020 175.343 176.519 -0.260 0.000 1.253 284 W CA -0.633 56.532 57.345 -0.301 0.000 1.180 284 W CB 0.647 30.020 29.460 -0.144 0.000 1.445 284 W HN 0.822 nan 8.180 nan 0.000 0.573 285 H N 3.301 122.312 119.070 -0.098 0.000 2.722 285 H HA 0.042 4.598 4.556 -0.000 0.000 0.328 285 H C 1.467 176.856 175.328 0.102 0.000 1.067 285 H CA 1.217 57.241 56.048 -0.040 0.000 1.447 285 H CB 1.803 31.568 29.762 0.006 0.000 1.469 285 H HN 0.843 nan 8.280 nan 0.000 0.544 286 Q N 3.268 123.028 119.800 -0.068 0.000 2.291 286 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 286 Q C 0.194 176.363 176.000 0.281 0.000 0.976 286 Q CA 1.266 57.130 55.803 0.102 0.000 0.875 286 Q CB 0.251 28.982 28.738 -0.012 0.000 0.927 286 Q HN 0.555 nan 8.270 nan 0.000 0.450 287 E N 0.808 121.326 120.200 0.531 0.000 2.474 287 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 287 E C 0.237 176.946 176.600 0.182 0.000 1.041 287 E CA 0.463 57.047 56.400 0.307 0.000 0.874 287 E CB 0.302 30.150 29.700 0.246 0.000 0.914 287 E HN 0.447 nan 8.360 nan 0.000 0.498 288 A N 1.585 124.540 122.820 0.225 0.000 2.540 288 A HA 0.121 4.441 4.320 -0.000 0.000 0.239 288 A C 0.342 177.980 177.584 0.089 0.000 1.061 288 A CA 0.202 52.313 52.037 0.123 0.000 0.758 288 A CB -0.054 19.047 19.000 0.169 0.000 0.991 288 A HN -0.024 nan 8.150 nan 0.000 0.502 289 T N 4.648 119.220 114.554 0.029 0.000 2.997 289 T HA 0.344 4.694 4.350 -0.000 0.000 0.311 289 T C 0.090 174.767 174.700 -0.038 0.000 1.079 289 T CA -0.345 61.756 62.100 0.001 0.000 0.982 289 T CB -0.441 68.424 68.868 -0.005 0.000 1.032 289 T HN 0.399 nan 8.240 nan 0.000 0.581 290 L N 4.154 125.332 121.223 -0.075 0.000 2.578 290 L HA 0.081 4.421 4.340 -0.000 0.000 0.279 290 L C 1.278 178.080 176.870 -0.112 0.000 1.227 290 L CA 0.460 55.217 54.840 -0.140 0.000 0.900 290 L CB -0.088 41.813 42.059 -0.264 0.000 1.144 290 L HN 0.772 nan 8.230 nan 0.000 0.496 291 S N 3.255 118.891 115.700 -0.107 0.000 2.608 291 S HA 0.230 4.700 4.470 -0.000 0.000 0.261 291 S C 1.285 175.828 174.600 -0.095 0.000 1.314 291 S CA -0.465 57.682 58.200 -0.088 0.000 0.992 291 S CB 0.855 64.007 63.200 -0.079 0.000 0.935 291 S HN 0.588 nan 8.310 nan 0.000 0.564 292 R N 0.522 120.974 120.500 -0.080 0.000 2.113 292 R HA -0.115 4.225 4.340 -0.000 0.000 0.244 292 R C 2.113 178.363 176.300 -0.084 0.000 1.142 292 R CA 2.206 58.256 56.100 -0.083 0.000 0.953 292 R CB -1.519 28.734 30.300 -0.078 0.000 0.860 292 R HN 0.639 nan 8.270 nan 0.000 0.438 293 V N 0.220 120.093 119.914 -0.068 0.000 2.515 293 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 293 V C 1.993 178.096 176.094 0.014 0.000 1.058 293 V CA 1.965 64.255 62.300 -0.017 0.000 1.064 293 V CB -0.481 31.347 31.823 0.007 0.000 0.675 293 V HN 0.501 nan 8.190 nan 0.000 0.461 294 A N -0.046 122.730 122.820 -0.074 0.000 1.897 294 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 294 A C 2.265 179.785 177.584 -0.107 0.000 1.181 294 A CA 1.499 53.463 52.037 -0.122 0.000 0.620 294 A CB -0.545 18.344 19.000 -0.184 0.000 0.821 294 A HN 0.552 nan 8.150 nan 0.000 0.443 295 R N -0.334 120.082 120.500 -0.141 0.000 2.097 295 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 295 R C 2.472 178.744 176.300 -0.047 0.000 1.135 295 R CA 1.545 57.558 56.100 -0.144 0.000 0.934 295 R CB -0.617 29.605 30.300 -0.130 0.000 0.846 295 R HN 0.502 nan 8.270 nan 0.000 0.431 296 A N 0.543 123.358 122.820 -0.008 0.000 1.940 296 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 296 A C 1.995 179.741 177.584 0.270 0.000 1.176 296 A CA 1.371 53.441 52.037 0.055 0.000 0.631 296 A CB -0.642 18.258 19.000 -0.167 0.000 0.814 296 A HN 0.427 nan 8.150 nan 0.000 0.446 297 F N 0.343 120.309 119.950 0.027 0.000 2.128 297 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 297 F C 1.968 177.736 175.800 -0.054 0.000 1.100 297 F CA 1.601 59.475 58.000 -0.211 0.000 1.260 297 F CB -0.170 38.460 39.000 -0.617 0.000 1.009 297 F HN 0.166 nan 8.300 nan 0.000 0.476 298 I N 0.297 120.924 120.570 0.096 0.000 2.163 298 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 298 I C 2.567 178.678 176.117 -0.011 0.000 1.085 298 I CA 1.574 62.880 61.300 0.008 0.000 1.347 298 I CB -0.527 37.390 38.000 -0.138 0.000 1.044 298 I HN 0.083 nan 8.210 nan 0.000 0.408 299 R N -0.079 120.436 120.500 0.024 0.000 2.083 299 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 299 R C 2.350 178.701 176.300 0.084 0.000 1.137 299 R CA 1.875 58.009 56.100 0.056 0.000 0.951 299 R CB -0.523 29.823 30.300 0.077 0.000 0.851 299 R HN 0.233 nan 8.270 nan 0.000 0.434 300 F N 0.983 120.939 119.950 0.010 0.000 2.161 300 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 300 F C 2.027 177.769 175.800 -0.098 0.000 1.089 300 F CA 1.564 59.583 58.000 0.032 0.000 1.282 300 F CB -0.062 39.081 39.000 0.238 0.000 1.010 300 F HN -0.123 nan 8.300 nan 0.000 0.485 301 V N -2.575 117.236 119.914 -0.171 0.000 3.235 301 V HA -0.003 4.117 4.120 -0.000 0.000 0.259 301 V C 1.648 177.640 176.094 -0.171 0.000 1.133 301 V CA 1.583 63.731 62.300 -0.253 0.000 1.128 301 V CB -1.248 30.349 31.823 -0.376 0.000 0.757 301 V HN 0.464 nan 8.190 nan 0.000 0.469 302 T N -2.097 112.389 114.554 -0.114 0.000 3.105 302 T HA 0.615 4.965 4.350 -0.000 0.000 0.253 302 T C 0.845 175.504 174.700 -0.068 0.000 1.047 302 T CA 0.422 62.488 62.100 -0.057 0.000 0.944 302 T CB 0.034 68.904 68.868 0.003 0.000 1.016 302 T HN 0.852 nan 8.240 nan 0.000 0.544 303 A N 0.000 122.745 122.820 -0.124 0.000 2.254 303 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 303 A CA 0.000 51.967 52.037 -0.116 0.000 0.836 303 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486