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 2ah9_1_A DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.863 176.870 -0.011 0.000 1.165 127 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 127 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 128 P HA 0.442 nan 4.420 nan 0.000 0.276 128 P C -0.630 176.666 177.300 -0.008 0.000 1.261 128 P CA -0.502 62.594 63.100 -0.006 0.000 0.800 128 P CB 1.089 32.788 31.700 -0.002 0.000 1.066 129 A N 0.428 123.242 122.820 -0.010 0.000 2.407 129 A HA 0.284 4.603 4.320 -0.000 0.000 0.248 129 A C 0.627 178.208 177.584 -0.004 0.000 1.082 129 A CA -0.504 51.524 52.037 -0.014 0.000 0.785 129 A CB -0.419 18.568 19.000 -0.023 0.000 1.020 129 A HN 0.692 nan 8.150 nan 0.000 0.489 130 c N 2.703 121.302 118.600 -0.000 0.000 2.700 130 c HA 0.385 4.954 4.570 -0.000 0.000 0.397 130 c C -1.396 172.706 174.090 0.021 0.000 1.301 130 c CA -0.452 55.889 56.329 0.021 0.000 2.219 130 c CB -0.474 42.061 42.510 0.042 0.000 2.699 130 c HN 0.765 nan 8.230 nan 0.000 0.669 131 P HA 0.088 nan 4.420 nan 0.000 0.272 131 P C 0.463 177.792 177.300 0.048 0.000 1.230 131 P CA 0.081 63.203 63.100 0.036 0.000 0.788 131 P CB 0.456 32.181 31.700 0.041 0.000 0.949 132 E N 0.682 120.909 120.200 0.045 0.000 2.070 132 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 132 E C 0.363 177.018 176.600 0.093 0.000 1.004 132 E CA 1.221 57.657 56.400 0.059 0.000 0.805 132 E CB 0.230 29.959 29.700 0.048 0.000 0.744 132 E HN 0.560 nan 8.360 nan 0.000 0.451 133 E N 0.231 120.482 120.200 0.086 0.000 2.199 133 E HA 0.181 4.531 4.350 -0.000 0.000 0.269 133 E C -1.406 175.251 176.600 0.095 0.000 0.899 133 E CA -0.502 55.959 56.400 0.102 0.000 0.772 133 E CB 1.700 31.460 29.700 0.102 0.000 1.155 133 E HN 0.031 nan 8.360 nan 0.000 0.408 134 S N 4.209 119.969 115.700 0.101 0.000 2.533 134 S HA 0.138 4.608 4.470 -0.000 0.000 0.282 134 S C -1.485 173.160 174.600 0.075 0.000 1.304 134 S CA -1.076 57.173 58.200 0.082 0.000 1.063 134 S CB 0.784 64.026 63.200 0.071 0.000 0.881 134 S HN 0.510 nan 8.310 nan 0.000 0.493 135 P HA 0.122 nan 4.420 nan 0.000 0.255 135 P C 0.825 178.148 177.300 0.039 0.000 1.248 135 P CA 0.284 63.417 63.100 0.055 0.000 0.807 135 P CB 0.067 31.794 31.700 0.045 0.000 1.150 136 L N -0.998 120.240 121.223 0.026 0.000 2.509 136 L HA 0.126 4.465 4.340 -0.000 0.000 0.222 136 L C 1.252 178.102 176.870 -0.035 0.000 1.123 136 L CA -0.040 54.801 54.840 0.002 0.000 0.856 136 L CB -0.527 41.534 42.059 0.003 0.000 0.985 136 L HN -0.102 nan 8.230 nan 0.000 0.456 137 L N 0.707 121.898 121.223 -0.053 0.000 2.485 137 L HA 0.012 4.352 4.340 -0.000 0.000 0.275 137 L C 1.284 178.065 176.870 -0.149 0.000 1.207 137 L CA -0.192 54.544 54.840 -0.174 0.000 0.855 137 L CB 0.745 42.600 42.059 -0.340 0.000 1.114 137 L HN -0.014 nan 8.230 nan 0.000 0.485 138 V N -0.927 118.876 119.914 -0.185 0.000 3.528 138 V HA 0.520 4.639 4.120 -0.000 0.000 0.294 138 V C 0.964 177.011 176.094 -0.078 0.000 1.404 138 V CA 0.396 62.640 62.300 -0.093 0.000 1.065 138 V CB -0.421 31.359 31.823 -0.072 0.000 0.904 138 V HN 1.147 nan 8.190 nan 0.000 0.435 139 G N 1.212 109.880 108.800 -0.221 0.000 2.509 139 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.256 139 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.256 139 G C -2.591 172.293 174.900 -0.027 0.000 1.152 139 G CA -0.158 44.923 45.100 -0.033 0.000 0.951 139 G HN 0.575 nan 8.290 nan 0.000 0.559 140 P HA 0.429 nan 4.420 nan 0.000 0.265 140 P C 0.004 177.280 177.300 -0.040 0.000 1.193 140 P CA 0.741 63.833 63.100 -0.013 0.000 0.765 140 P CB 0.392 32.087 31.700 -0.008 0.000 0.823 141 M N 1.919 121.485 119.600 -0.056 0.000 2.658 141 M HA 0.429 4.909 4.480 -0.000 0.000 0.295 141 M C -0.523 175.733 176.300 -0.072 0.000 1.248 141 M CA -0.946 54.317 55.300 -0.062 0.000 0.843 141 M CB 1.800 34.355 32.600 -0.075 0.000 1.749 141 M HN 0.028 nan 8.290 nan 0.000 0.464 142 L N 3.111 124.301 121.223 -0.055 0.000 2.264 142 L HA 0.512 4.851 4.340 -0.000 0.000 0.289 142 L C -0.920 175.890 176.870 -0.099 0.000 1.044 142 L CA -0.668 54.131 54.840 -0.068 0.000 0.807 142 L CB 0.585 42.625 42.059 -0.033 0.000 1.192 142 L HN 0.448 nan 8.230 nan 0.000 0.425 143 I N 3.584 124.010 120.570 -0.240 0.000 2.433 143 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 143 I C -0.089 175.677 176.117 -0.586 0.000 1.001 143 I CA -0.490 60.490 61.300 -0.534 0.000 1.119 143 I CB 1.766 39.335 38.000 -0.719 0.000 1.289 143 I HN 0.709 nan 8.210 nan 0.000 0.438 144 E N 4.699 124.548 120.200 -0.586 0.000 2.356 144 E HA 0.545 4.895 4.350 -0.000 0.000 0.275 144 E C -1.571 174.633 176.600 -0.661 0.000 0.904 144 E CA -0.626 55.441 56.400 -0.556 0.000 0.757 144 E CB 1.868 31.468 29.700 -0.167 0.000 1.232 144 E HN 0.356 nan 8.360 nan 0.000 0.442 145 F N 1.399 121.236 119.950 -0.189 0.000 2.850 145 F HA 0.230 4.756 4.527 -0.000 0.000 0.329 145 F C 0.595 176.281 175.800 -0.191 0.000 1.182 145 F CA -0.741 56.949 58.000 -0.517 0.000 1.270 145 F CB 0.326 38.886 39.000 -0.734 0.000 0.979 145 F HN 0.425 nan 8.300 nan 0.000 0.506 146 N N 0.335 119.086 118.700 0.085 0.000 2.236 146 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 146 N C 0.360 175.959 175.510 0.149 0.000 1.114 146 N CA 0.048 53.169 53.050 0.118 0.000 0.859 146 N CB 0.176 38.698 38.487 0.058 0.000 0.982 146 N HN 0.157 nan 8.380 nan 0.000 0.493 147 M N -0.570 119.151 119.600 0.202 0.000 2.762 147 M HA 0.690 5.169 4.480 -0.000 0.000 0.306 147 M C -2.966 173.414 176.300 0.134 0.000 1.223 147 M CA -2.026 53.352 55.300 0.131 0.000 0.896 147 M CB 1.017 33.646 32.600 0.049 0.000 1.684 147 M HN -0.234 nan 8.290 nan 0.000 0.491 148 P HA 0.497 nan 4.420 nan 0.000 0.279 148 P C -1.208 175.990 177.300 -0.170 0.000 1.252 148 P CA -0.384 62.676 63.100 -0.066 0.000 0.811 148 P CB 1.467 33.138 31.700 -0.047 0.000 1.035 149 V N 1.796 121.564 119.914 -0.242 0.000 2.588 149 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 149 V C -0.467 175.524 176.094 -0.172 0.000 1.042 149 V CA -0.335 61.795 62.300 -0.284 0.000 0.877 149 V CB 1.855 33.436 31.823 -0.403 0.000 0.996 149 V HN 0.594 nan 8.190 nan 0.000 0.425 150 D N 3.639 123.964 120.400 -0.125 0.000 2.453 150 D HA 0.372 5.011 4.640 -0.000 0.000 0.238 150 D C 0.860 177.140 176.300 -0.032 0.000 1.088 150 D CA -0.383 53.576 54.000 -0.067 0.000 0.854 150 D CB 1.601 42.370 40.800 -0.052 0.000 1.076 150 D HN 0.389 nan 8.370 nan 0.000 0.533 151 L N 2.689 123.903 121.223 -0.016 0.000 2.191 151 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 151 L C 1.924 178.806 176.870 0.020 0.000 1.103 151 L CA 0.919 55.773 54.840 0.023 0.000 0.769 151 L CB -0.079 42.002 42.059 0.037 0.000 0.908 151 L HN 0.512 nan 8.230 nan 0.000 0.438 152 E N -0.037 120.165 120.200 0.004 0.000 2.072 152 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 152 E C 2.199 178.802 176.600 0.004 0.000 0.985 152 E CA 0.944 57.345 56.400 0.003 0.000 0.801 152 E CB -0.039 29.660 29.700 -0.002 0.000 0.750 152 E HN 0.302 nan 8.360 nan 0.000 0.452 153 L N 0.398 121.623 121.223 0.003 0.000 2.027 153 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 153 L C 2.403 179.289 176.870 0.026 0.000 1.074 153 L CA 1.130 55.975 54.840 0.008 0.000 0.745 153 L CB -0.720 41.339 42.059 0.001 0.000 0.898 153 L HN -0.013 nan 8.230 nan 0.000 0.433 154 V N -0.187 119.756 119.914 0.048 0.000 2.324 154 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 154 V C 2.712 178.817 176.094 0.018 0.000 1.060 154 V CA 1.756 64.102 62.300 0.077 0.000 1.042 154 V CB -1.269 30.631 31.823 0.129 0.000 0.650 154 V HN 0.519 nan 8.190 nan 0.000 0.450 155 A N -0.457 122.367 122.820 0.007 0.000 1.908 155 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 155 A C 2.287 179.856 177.584 -0.025 0.000 1.181 155 A CA 1.714 53.737 52.037 -0.024 0.000 0.627 155 A CB -0.415 18.578 19.000 -0.011 0.000 0.818 155 A HN 0.430 nan 8.150 nan 0.000 0.445 156 K N -0.176 120.218 120.400 -0.010 0.000 2.057 156 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 156 K C 2.023 178.615 176.600 -0.014 0.000 1.049 156 K CA 1.709 57.989 56.287 -0.010 0.000 0.931 156 K CB -0.450 32.048 32.500 -0.004 0.000 0.714 156 K HN 0.705 nan 8.250 nan 0.000 0.440 157 Q N 0.303 120.096 119.800 -0.011 0.000 2.297 157 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 157 Q C 0.231 176.205 176.000 -0.044 0.000 0.962 157 Q CA 0.585 56.376 55.803 -0.020 0.000 0.879 157 Q CB 0.178 28.911 28.738 -0.009 0.000 0.947 157 Q HN 0.224 nan 8.270 nan 0.000 0.462 158 N N 0.319 118.985 118.700 -0.056 0.000 2.818 158 N HA 0.136 4.876 4.740 -0.000 0.000 0.301 158 N C -2.310 173.162 175.510 -0.064 0.000 1.821 158 N CA -0.938 52.063 53.050 -0.083 0.000 0.930 158 N CB 1.194 39.595 38.487 -0.144 0.000 1.263 158 N HN 0.057 nan 8.380 nan 0.000 0.487 159 P HA -0.094 nan 4.420 nan 0.000 0.217 159 P C 0.888 178.191 177.300 0.004 0.000 1.148 159 P CA 1.191 64.282 63.100 -0.015 0.000 0.828 159 P CB 0.361 32.057 31.700 -0.006 0.000 0.783 160 N N -1.009 117.714 118.700 0.039 0.000 2.461 160 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 160 N C -0.036 175.572 175.510 0.162 0.000 1.134 160 N CA 0.337 53.458 53.050 0.119 0.000 0.878 160 N CB 0.067 38.706 38.487 0.252 0.000 0.972 160 N HN 0.079 nan 8.380 nan 0.000 0.456 161 V N 2.239 122.183 119.914 0.051 0.000 2.408 161 V HA 0.085 4.205 4.120 -0.000 0.000 0.267 161 V C 0.468 176.541 176.094 -0.034 0.000 1.047 161 V CA -0.336 61.967 62.300 0.005 0.000 0.937 161 V CB 0.708 32.425 31.823 -0.178 0.000 0.999 161 V HN 0.003 nan 8.190 nan 0.000 0.472 162 K N 3.578 123.954 120.400 -0.040 0.000 2.102 162 K HA 0.453 4.773 4.320 -0.000 0.000 0.244 162 K C 0.084 176.647 176.600 -0.063 0.000 1.021 162 K CA -0.796 55.455 56.287 -0.059 0.000 0.913 162 K CB 0.343 32.794 32.500 -0.081 0.000 1.062 162 K HN 0.564 nan 8.250 nan 0.000 0.485 163 M N 1.455 121.018 119.600 -0.062 0.000 2.255 163 M HA 0.046 4.526 4.480 -0.000 0.000 0.356 163 M C 0.817 177.071 176.300 -0.078 0.000 1.338 163 M CA 1.628 56.889 55.300 -0.065 0.000 0.962 163 M CB -0.780 31.779 32.600 -0.067 0.000 1.877 163 M HN 0.800 nan 8.290 nan 0.000 0.463 164 G N 2.793 111.543 108.800 -0.083 0.000 2.157 164 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.248 164 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.248 164 G C 0.961 175.822 174.900 -0.066 0.000 0.979 164 G CA 0.345 45.380 45.100 -0.109 0.000 0.650 164 G HN 2.167 nan 8.290 nan 0.000 0.529 165 G N -0.950 107.857 108.800 0.013 0.000 2.289 165 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.280 165 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.280 165 G C 0.111 175.047 174.900 0.060 0.000 1.089 165 G CA 0.775 45.963 45.100 0.147 0.000 0.939 165 G HN 0.859 nan 8.290 nan 0.000 0.499 166 R N -0.852 119.607 120.500 -0.067 0.000 2.589 166 R HA 0.745 5.085 4.340 -0.000 0.000 0.293 166 R C -0.890 175.278 176.300 -0.221 0.000 0.963 166 R CA -0.847 55.145 56.100 -0.179 0.000 0.905 166 R CB 1.947 32.148 30.300 -0.165 0.000 1.144 166 R HN 0.502 nan 8.270 nan 0.000 0.459 167 Y N -0.225 119.738 120.300 -0.561 0.000 2.521 167 Y HA 0.566 5.116 4.550 -0.000 0.000 0.332 167 Y C -1.892 173.827 175.900 -0.300 0.000 1.121 167 Y CA -0.619 57.217 58.100 -0.440 0.000 1.037 167 Y CB 2.049 40.211 38.460 -0.496 0.000 1.330 167 Y HN 0.763 nan 8.280 nan 0.000 0.452 168 A N 6.225 128.428 122.820 -1.029 0.000 2.520 168 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 168 A C -3.139 173.889 177.584 -0.927 0.000 1.051 168 A CA -1.826 49.815 52.037 -0.660 0.000 0.690 168 A CB 1.649 20.450 19.000 -0.333 0.000 1.281 168 A HN 0.418 nan 8.150 nan 0.000 0.402 169 P HA 0.143 nan 4.420 nan 0.000 0.269 169 P C 0.328 177.524 177.300 -0.173 0.000 1.209 169 P CA -0.149 62.829 63.100 -0.203 0.000 0.776 169 P CB 0.697 32.422 31.700 0.042 0.000 0.876 170 R N 1.560 121.998 120.500 -0.104 0.000 2.246 170 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 170 R C 0.339 176.617 176.300 -0.037 0.000 0.984 170 R CA 0.747 56.800 56.100 -0.078 0.000 1.015 170 R CB -0.199 30.067 30.300 -0.057 0.000 0.930 170 R HN 0.231 nan 8.270 nan 0.000 0.475 171 D N 0.762 121.155 120.400 -0.012 0.000 2.366 171 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 171 D C 0.562 176.862 176.300 -0.001 0.000 1.022 171 D CA 0.562 54.561 54.000 -0.001 0.000 0.868 171 D CB 0.732 41.541 40.800 0.015 0.000 0.953 171 D HN 0.380 nan 8.370 nan 0.000 0.514 172 c N -1.607 116.992 118.600 -0.002 0.000 3.288 172 c HA 0.664 5.234 4.570 -0.000 0.000 0.318 172 c C -0.439 173.647 174.090 -0.007 0.000 1.356 172 c CA -1.089 55.240 56.329 -0.000 0.000 1.359 172 c CB 1.252 43.770 42.510 0.014 0.000 1.688 172 c HN -0.132 nan 8.230 nan 0.000 0.467 173 V N 2.485 122.393 119.914 -0.010 0.000 2.406 173 V HA 0.520 4.640 4.120 -0.000 0.000 0.272 173 V C 0.690 176.775 176.094 -0.014 0.000 1.043 173 V CA 0.400 62.692 62.300 -0.014 0.000 0.915 173 V CB 1.208 33.019 31.823 -0.020 0.000 0.988 173 V HN 1.022 nan 8.190 nan 0.000 0.466 174 S N 6.722 122.423 115.700 0.002 0.000 2.537 174 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 174 S C -0.885 173.668 174.600 -0.079 0.000 1.272 174 S CA -1.176 57.021 58.200 -0.006 0.000 1.050 174 S CB 1.254 64.512 63.200 0.095 0.000 0.961 174 S HN 0.716 nan 8.310 nan 0.000 0.496 175 P HA 0.068 nan 4.420 nan 0.000 0.245 175 P C -0.531 176.598 177.300 -0.285 0.000 1.206 175 P CA 0.354 63.280 63.100 -0.291 0.000 0.781 175 P CB -0.026 31.437 31.700 -0.395 0.000 0.994 176 H N 1.371 120.469 119.070 0.046 0.000 2.741 176 H HA 0.321 4.877 4.556 -0.000 0.000 0.282 176 H C 0.141 175.541 175.328 0.122 0.000 1.122 176 H CA -0.319 55.767 56.048 0.063 0.000 1.293 176 H CB 0.625 30.424 29.762 0.061 0.000 1.415 176 H HN 0.079 nan 8.280 nan 0.000 0.472 177 K N 3.342 123.867 120.400 0.208 0.000 2.296 177 K HA 0.333 4.652 4.320 -0.000 0.000 0.257 177 K C -0.562 176.209 176.600 0.287 0.000 1.088 177 K CA -0.454 55.991 56.287 0.264 0.000 0.980 177 K CB 1.255 33.826 32.500 0.119 0.000 1.430 177 K HN 0.203 nan 8.250 nan 0.000 0.441 178 V N 1.995 122.107 119.914 0.328 0.000 2.398 178 V HA 0.467 4.586 4.120 -0.000 0.000 0.286 178 V C 0.005 176.066 176.094 -0.054 0.000 1.026 178 V CA -1.052 61.310 62.300 0.103 0.000 0.868 178 V CB 1.385 33.288 31.823 0.134 0.000 0.982 178 V HN 0.715 nan 8.190 nan 0.000 0.443 179 A N 6.338 128.777 122.820 -0.635 0.000 2.276 179 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 179 A C -0.449 176.940 177.584 -0.324 0.000 1.229 179 A CA -0.485 51.081 52.037 -0.786 0.000 0.851 179 A CB 0.330 18.485 19.000 -1.408 0.000 1.165 179 A HN 0.810 nan 8.150 nan 0.000 0.513 180 I N 4.233 124.787 120.570 -0.027 0.000 2.312 180 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 180 I C -0.664 175.465 176.117 0.020 0.000 1.008 180 I CA -0.443 60.868 61.300 0.019 0.000 1.226 180 I CB 1.040 39.156 38.000 0.192 0.000 1.371 180 I HN 0.403 nan 8.210 nan 0.000 0.468 181 I N 7.789 128.315 120.570 -0.073 0.000 2.339 181 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 181 I C -0.000 176.137 176.117 0.034 0.000 0.994 181 I CA -0.503 60.802 61.300 0.007 0.000 1.191 181 I CB 1.259 39.272 38.000 0.022 0.000 1.343 181 I HN 0.426 nan 8.210 nan 0.000 0.458 182 I N 8.301 128.863 120.570 -0.012 0.000 2.382 182 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 182 I C -2.252 173.928 176.117 0.105 0.000 1.002 182 I CA -1.885 59.389 61.300 -0.043 0.000 1.135 182 I CB 2.320 40.142 38.000 -0.297 0.000 1.288 182 I HN 0.270 nan 8.210 nan 0.000 0.448 183 P HA 0.222 nan 4.420 nan 0.000 0.276 183 P C -1.139 176.426 177.300 0.442 0.000 1.230 183 P CA 0.084 63.354 63.100 0.284 0.000 0.776 183 P CB 1.005 32.875 31.700 0.283 0.000 0.888 184 F N 2.856 122.979 119.950 0.288 0.000 2.641 184 F HA 0.628 5.155 4.527 -0.000 0.000 0.308 184 F C -1.202 174.780 175.800 0.304 0.000 1.105 184 F CA -0.863 57.276 58.000 0.231 0.000 0.964 184 F CB 2.240 41.289 39.000 0.082 0.000 1.294 184 F HN 0.316 nan 8.300 nan 0.000 0.442 185 R N 4.657 124.931 120.500 -0.377 0.000 2.868 185 R HA 0.199 4.539 4.340 -0.000 0.000 0.262 185 R C -1.021 174.870 176.300 -0.682 0.000 1.163 185 R CA -0.234 55.690 56.100 -0.293 0.000 1.105 185 R CB 0.925 31.303 30.300 0.131 0.000 1.270 185 R HN 0.979 nan 8.270 nan 0.000 0.437 186 N N 2.750 121.094 118.700 -0.593 0.000 2.725 186 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 186 N C -0.725 174.438 175.510 -0.578 0.000 1.031 186 N CA 0.398 53.196 53.050 -0.421 0.000 0.720 186 N CB 0.053 38.396 38.487 -0.240 0.000 0.930 186 N HN 0.534 nan 8.380 nan 0.000 0.543 187 R N 0.824 120.787 120.500 -0.894 0.000 2.688 187 R HA 0.066 4.406 4.340 -0.000 0.000 0.396 187 R C 0.957 177.207 176.300 -0.083 0.000 1.081 187 R CA -0.307 55.450 56.100 -0.570 0.000 1.093 187 R CB 0.514 30.467 30.300 -0.579 0.000 1.338 187 R HN 0.373 nan 8.270 nan 0.000 0.613 188 Q N 1.426 121.258 119.800 0.052 0.000 2.096 188 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 188 Q C 1.730 177.770 176.000 0.068 0.000 0.982 188 Q CA 1.966 57.882 55.803 0.188 0.000 0.850 188 Q CB 0.172 28.986 28.738 0.126 0.000 0.901 188 Q HN 0.450 nan 8.270 nan 0.000 0.422 189 E N -1.245 118.945 120.200 -0.017 0.000 2.051 189 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 189 E C 1.827 178.506 176.600 0.132 0.000 0.991 189 E CA 1.266 57.658 56.400 -0.012 0.000 0.799 189 E CB -0.178 29.512 29.700 -0.017 0.000 0.748 189 E HN 0.673 nan 8.360 nan 0.000 0.449 190 H N -0.391 118.728 119.070 0.082 0.000 2.353 190 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 190 H C 2.293 177.747 175.328 0.211 0.000 1.090 190 H CA 0.867 57.005 56.048 0.150 0.000 1.327 190 H CB 0.073 29.846 29.762 0.018 0.000 1.383 190 H HN 0.174 nan 8.280 nan 0.000 0.508 191 L N 1.797 123.196 121.223 0.294 0.000 2.079 191 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 191 L C 1.846 178.828 176.870 0.188 0.000 1.081 191 L CA 1.704 56.663 54.840 0.199 0.000 0.752 191 L CB -0.299 41.795 42.059 0.058 0.000 0.896 191 L HN 0.042 nan 8.230 nan 0.000 0.433 192 K N -1.625 118.833 120.400 0.096 0.000 2.057 192 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 192 K C 2.075 178.753 176.600 0.130 0.000 1.049 192 K CA 2.026 58.332 56.287 0.033 0.000 0.931 192 K CB -0.448 31.973 32.500 -0.131 0.000 0.714 192 K HN 0.364 nan 8.250 nan 0.000 0.440 193 Y N -0.856 119.606 120.300 0.271 0.000 2.181 193 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 193 Y C 2.360 178.544 175.900 0.474 0.000 1.146 193 Y CA 0.953 59.295 58.100 0.403 0.000 1.164 193 Y CB -0.249 38.482 38.460 0.451 0.000 0.982 193 Y HN 0.223 nan 8.280 nan 0.000 0.515 194 W N 0.889 122.415 121.300 0.377 0.000 2.317 194 W HA -0.274 4.386 4.660 -0.000 0.000 0.318 194 W C 1.893 178.516 176.519 0.174 0.000 1.227 194 W CA 2.063 59.554 57.345 0.243 0.000 1.269 194 W CB -0.503 29.029 29.460 0.121 0.000 1.155 194 W HN -0.029 nan 8.180 nan 0.000 0.484 195 L N -0.916 120.591 121.223 0.474 0.000 2.046 195 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 195 L C 2.424 179.420 176.870 0.209 0.000 1.077 195 L CA 1.689 56.739 54.840 0.349 0.000 0.747 195 L CB -1.467 40.825 42.059 0.389 0.000 0.896 195 L HN 0.093 nan 8.230 nan 0.000 0.432 196 Y N -0.158 120.178 120.300 0.060 0.000 2.165 196 Y HA -0.328 4.222 4.550 -0.000 0.000 0.286 196 Y C 2.320 178.085 175.900 -0.225 0.000 1.155 196 Y CA 1.624 59.662 58.100 -0.103 0.000 1.164 196 Y CB -0.459 37.883 38.460 -0.196 0.000 0.978 196 Y HN 0.054 nan 8.280 nan 0.000 0.513 197 Y N -1.618 118.605 120.300 -0.129 0.000 2.231 197 Y HA -0.133 4.417 4.550 -0.000 0.000 0.294 197 Y C 2.351 177.981 175.900 -0.451 0.000 1.120 197 Y CA 0.507 58.413 58.100 -0.323 0.000 1.141 197 Y CB -0.235 38.128 38.460 -0.161 0.000 1.022 197 Y HN 0.058 nan 8.280 nan 0.000 0.523 198 L N -0.460 120.466 121.223 -0.494 0.000 2.056 198 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 198 L C 2.287 178.820 176.870 -0.562 0.000 1.078 198 L CA 1.827 56.198 54.840 -0.782 0.000 0.749 198 L CB -1.402 39.698 42.059 -1.598 0.000 0.901 198 L HN 0.395 nan 8.230 nan 0.000 0.433 199 H N -0.032 118.835 119.070 -0.338 0.000 2.319 199 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 199 H C -0.286 174.895 175.328 -0.245 0.000 1.097 199 H CA 1.920 57.854 56.048 -0.190 0.000 1.285 199 H CB -1.442 28.292 29.762 -0.046 0.000 1.368 199 H HN 0.255 nan 8.280 nan 0.000 0.495 200 P HA -0.112 nan 4.420 nan 0.000 0.217 200 P C 2.009 179.174 177.300 -0.224 0.000 1.150 200 P CA 0.888 63.874 63.100 -0.191 0.000 0.832 200 P CB 0.047 31.613 31.700 -0.225 0.000 0.787 201 V N -0.537 119.208 119.914 -0.282 0.000 2.358 201 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 201 V C 2.407 178.305 176.094 -0.327 0.000 1.047 201 V CA 1.631 63.746 62.300 -0.308 0.000 1.035 201 V CB -1.283 30.305 31.823 -0.391 0.000 0.658 201 V HN 0.059 nan 8.190 nan 0.000 0.452 202 L N -0.545 120.419 121.223 -0.433 0.000 2.083 202 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 202 L C 2.636 179.363 176.870 -0.238 0.000 1.083 202 L CA 1.589 56.133 54.840 -0.495 0.000 0.752 202 L CB -0.648 40.766 42.059 -1.075 0.000 0.899 202 L HN 0.365 nan 8.230 nan 0.000 0.433 203 Q N -0.372 119.297 119.800 -0.219 0.000 2.119 203 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 203 Q C 2.357 178.304 176.000 -0.089 0.000 0.972 203 Q CA 1.050 56.687 55.803 -0.278 0.000 0.847 203 Q CB -0.049 28.334 28.738 -0.591 0.000 0.903 203 Q HN 0.401 nan 8.270 nan 0.000 0.433 204 R N 0.584 121.016 120.500 -0.113 0.000 2.152 204 R HA -0.113 4.226 4.340 -0.000 0.000 0.232 204 R C 1.770 178.057 176.300 -0.021 0.000 1.117 204 R CA 0.970 57.031 56.100 -0.064 0.000 0.981 204 R CB -0.014 30.223 30.300 -0.105 0.000 0.870 204 R HN 0.394 nan 8.270 nan 0.000 0.451 205 Q N 0.469 120.251 119.800 -0.031 0.000 2.482 205 Q HA -0.042 4.298 4.340 -0.000 0.000 0.209 205 Q C -0.246 175.821 176.000 0.111 0.000 0.961 205 Q CA 0.123 55.936 55.803 0.017 0.000 0.945 205 Q CB 0.318 29.040 28.738 -0.026 0.000 1.012 205 Q HN 0.266 nan 8.270 nan 0.000 0.515 206 Q N 0.146 120.042 119.800 0.160 0.000 2.453 206 Q HA -0.199 4.141 4.340 -0.000 0.000 0.294 206 Q C -0.914 175.266 176.000 0.300 0.000 1.295 206 Q CA 0.323 56.275 55.803 0.248 0.000 0.853 206 Q CB -1.951 26.892 28.738 0.175 0.000 1.193 206 Q HN 0.412 nan 8.270 nan 0.000 0.461 207 L N -0.000 121.447 121.223 0.374 0.000 2.379 207 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 207 L C 0.556 177.726 176.870 0.500 0.000 1.084 207 L CA -0.766 54.321 54.840 0.412 0.000 0.802 207 L CB 0.735 43.005 42.059 0.353 0.000 1.175 207 L HN -0.023 nan 8.230 nan 0.000 0.448 208 D N 1.773 122.392 120.400 0.365 0.000 2.485 208 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 208 D C -1.051 175.467 176.300 0.362 0.000 1.112 208 D CA -0.113 54.029 54.000 0.238 0.000 0.911 208 D CB 0.115 41.026 40.800 0.185 0.000 1.019 208 D HN 0.323 nan 8.370 nan 0.000 0.516 209 Y N 0.640 121.097 120.300 0.262 0.000 2.633 209 Y HA 0.865 5.415 4.550 -0.000 0.000 0.339 209 Y C -0.335 175.744 175.900 0.299 0.000 1.045 209 Y CA -1.394 56.885 58.100 0.298 0.000 1.098 209 Y CB 1.357 39.956 38.460 0.233 0.000 1.296 209 Y HN 0.197 nan 8.280 nan 0.000 0.494 210 G N 1.677 110.759 108.800 0.471 0.000 2.719 210 G HA2 0.593 4.553 3.960 -0.000 0.000 0.298 210 G HA3 0.593 4.553 3.960 -0.000 0.000 0.298 210 G C -2.053 173.004 174.900 0.262 0.000 1.411 210 G CA -0.925 44.353 45.100 0.296 0.000 0.991 210 G HN 0.537 nan 8.290 nan 0.000 0.509 211 I N 1.318 121.942 120.570 0.090 0.000 2.336 211 I HA 0.402 4.571 4.170 -0.000 0.000 0.292 211 I C -1.062 174.901 176.117 -0.255 0.000 0.991 211 I CA -1.345 59.998 61.300 0.073 0.000 1.227 211 I CB 0.943 39.071 38.000 0.214 0.000 1.366 211 I HN 0.369 nan 8.210 nan 0.000 0.466 212 Y N 4.728 125.043 120.300 0.025 0.000 2.338 212 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 212 Y C 0.031 175.912 175.900 -0.031 0.000 0.968 212 Y CA -0.885 57.229 58.100 0.024 0.000 1.123 212 Y CB 2.027 40.484 38.460 -0.005 0.000 1.165 212 Y HN 0.190 nan 8.280 nan 0.000 0.452 213 V N 5.710 125.676 119.914 0.087 0.000 2.350 213 V HA 0.313 4.433 4.120 -0.000 0.000 0.276 213 V C -0.278 175.839 176.094 0.039 0.000 1.028 213 V CA -0.665 61.600 62.300 -0.058 0.000 0.860 213 V CB 0.935 32.588 31.823 -0.283 0.000 0.990 213 V HN 0.500 nan 8.190 nan 0.000 0.453 214 I N 4.513 125.135 120.570 0.087 0.000 2.287 214 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 214 I C 0.279 176.510 176.117 0.191 0.000 1.069 214 I CA -0.352 61.018 61.300 0.116 0.000 1.237 214 I CB 0.416 38.468 38.000 0.086 0.000 1.418 214 I HN 0.562 nan 8.210 nan 0.000 0.481 215 N N 5.476 124.295 118.700 0.198 0.000 2.408 215 N HA 0.050 4.789 4.740 -0.000 0.000 0.257 215 N C -0.104 175.556 175.510 0.251 0.000 1.064 215 N CA -0.124 53.125 53.050 0.331 0.000 0.952 215 N CB 0.820 39.485 38.487 0.296 0.000 1.093 215 N HN 0.512 nan 8.380 nan 0.000 0.490 216 Q N 3.095 123.061 119.800 0.276 0.000 2.296 216 Q HA 0.368 4.708 4.340 -0.000 0.000 0.263 216 Q C -0.446 175.673 176.000 0.198 0.000 1.026 216 Q CA -0.715 55.202 55.803 0.190 0.000 0.912 216 Q CB 0.468 29.307 28.738 0.168 0.000 1.198 216 Q HN 0.734 nan 8.270 nan 0.000 0.407 217 A N 3.638 126.554 122.820 0.160 0.000 2.406 217 A HA 0.614 4.934 4.320 -0.000 0.000 0.243 217 A C 0.690 178.357 177.584 0.138 0.000 1.082 217 A CA 0.540 52.664 52.037 0.145 0.000 0.786 217 A CB -0.191 18.884 19.000 0.126 0.000 1.029 217 A HN 1.218 nan 8.150 nan 0.000 0.495 218 G N 0.142 109.013 108.800 0.119 0.000 2.782 218 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.228 218 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.228 218 G C -0.319 174.648 174.900 0.111 0.000 1.372 218 G CA 0.142 45.305 45.100 0.105 0.000 0.862 218 G HN 0.844 nan 8.290 nan 0.000 0.547 219 D N 0.542 120.999 120.400 0.095 0.000 2.650 219 D HA 0.244 4.883 4.640 -0.000 0.000 0.265 219 D C 1.222 177.580 176.300 0.096 0.000 1.339 219 D CA 0.779 54.834 54.000 0.092 0.000 0.816 219 D CB 0.455 41.293 40.800 0.064 0.000 1.091 219 D HN 0.771 nan 8.370 nan 0.000 0.483 220 T N -1.757 112.864 114.554 0.110 0.000 2.897 220 T HA 0.393 4.743 4.350 -0.000 0.000 0.278 220 T C 0.830 175.631 174.700 0.167 0.000 0.981 220 T CA -0.740 61.418 62.100 0.098 0.000 0.973 220 T CB 1.747 70.644 68.868 0.049 0.000 1.092 220 T HN 0.026 nan 8.240 nan 0.000 0.543 221 I N 1.313 121.977 120.570 0.156 0.000 2.989 221 I HA 0.023 4.193 4.170 -0.000 0.000 0.311 221 I C -0.043 176.329 176.117 0.425 0.000 1.221 221 I CA -0.146 61.313 61.300 0.265 0.000 1.449 221 I CB 0.018 38.153 38.000 0.225 0.000 1.325 221 I HN 0.576 nan 8.210 nan 0.000 0.557 222 F N 8.411 128.508 119.950 0.245 0.000 2.506 222 F HA 0.165 4.692 4.527 -0.000 0.000 0.351 222 F C 0.538 176.474 175.800 0.227 0.000 1.136 222 F CA 0.093 58.222 58.000 0.215 0.000 1.298 222 F CB 0.306 39.393 39.000 0.146 0.000 1.145 222 F HN 0.504 nan 8.300 nan 0.000 0.593 223 N N 5.176 123.566 118.700 -0.517 0.000 2.727 223 N HA 0.131 4.870 4.740 -0.000 0.000 0.252 223 N C 0.859 175.994 175.510 -0.625 0.000 1.283 223 N CA -0.296 52.456 53.050 -0.496 0.000 0.782 223 N CB 0.388 38.449 38.487 -0.710 0.000 1.199 223 N HN 0.867 nan 8.380 nan 0.000 0.520 224 R N 1.952 122.201 120.500 -0.420 0.000 2.115 224 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 224 R C 1.543 177.754 176.300 -0.148 0.000 1.133 224 R CA 2.366 58.357 56.100 -0.183 0.000 0.935 224 R CB -0.105 30.263 30.300 0.114 0.000 0.853 224 R HN 0.434 nan 8.270 nan 0.000 0.433 225 A N 0.792 123.513 122.820 -0.164 0.000 1.933 225 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 225 A C 2.107 179.659 177.584 -0.053 0.000 1.175 225 A CA 1.650 53.626 52.037 -0.100 0.000 0.628 225 A CB -0.461 18.433 19.000 -0.177 0.000 0.814 225 A HN 0.456 nan 8.150 nan 0.000 0.444 226 K N -0.294 119.995 120.400 -0.184 0.000 2.097 226 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 226 K C 1.778 178.303 176.600 -0.124 0.000 1.050 226 K CA 1.053 57.241 56.287 -0.165 0.000 0.938 226 K CB -0.276 32.053 32.500 -0.286 0.000 0.718 226 K HN 0.487 nan 8.250 nan 0.000 0.442 227 L N 0.865 121.996 121.223 -0.153 0.000 2.083 227 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 227 L C 2.275 179.142 176.870 -0.004 0.000 1.083 227 L CA 0.936 55.713 54.840 -0.106 0.000 0.752 227 L CB -0.385 41.601 42.059 -0.122 0.000 0.899 227 L HN 0.216 nan 8.230 nan 0.000 0.433 228 L N -0.422 120.850 121.223 0.082 0.000 2.046 228 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 228 L C 2.354 179.323 176.870 0.165 0.000 1.077 228 L CA 1.030 56.011 54.840 0.236 0.000 0.747 228 L CB -0.722 41.540 42.059 0.338 0.000 0.896 228 L HN 0.363 nan 8.230 nan 0.000 0.432 229 N N -0.077 118.674 118.700 0.086 0.000 2.120 229 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 229 N C 1.915 177.443 175.510 0.030 0.000 1.024 229 N CA 1.113 54.212 53.050 0.081 0.000 0.852 229 N CB -0.451 38.070 38.487 0.056 0.000 1.003 229 N HN 0.090 nan 8.380 nan 0.000 0.424 230 V N 0.854 120.685 119.914 -0.138 0.000 2.287 230 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 230 V C 2.427 178.409 176.094 -0.186 0.000 1.053 230 V CA 2.081 64.132 62.300 -0.414 0.000 1.027 230 V CB -1.266 30.196 31.823 -0.601 0.000 0.646 230 V HN 0.354 nan 8.190 nan 0.000 0.447 231 G N -0.839 107.921 108.800 -0.065 0.000 2.446 231 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 231 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 231 G C 1.562 176.404 174.900 -0.096 0.000 1.168 231 G CA 1.128 46.204 45.100 -0.042 0.000 0.771 231 G HN 0.511 nan 8.290 nan 0.000 0.551 232 F N 1.195 120.996 119.950 -0.249 0.000 2.075 232 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 232 F C 2.940 178.548 175.800 -0.319 0.000 1.113 232 F CA 2.221 59.900 58.000 -0.534 0.000 1.218 232 F CB -0.228 38.197 39.000 -0.959 0.000 0.984 232 F HN 0.160 nan 8.300 nan 0.000 0.472 233 Q N -0.129 119.652 119.800 -0.031 0.000 2.079 233 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 233 Q C 2.123 178.086 176.000 -0.062 0.000 0.974 233 Q CA 1.570 57.357 55.803 -0.028 0.000 0.840 233 Q CB -0.224 28.654 28.738 0.233 0.000 0.898 233 Q HN 0.492 nan 8.270 nan 0.000 0.430 234 E N 0.346 120.518 120.200 -0.046 0.000 2.107 234 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 234 E C 1.894 178.429 176.600 -0.110 0.000 0.982 234 E CA 0.893 57.282 56.400 -0.018 0.000 0.809 234 E CB -0.133 29.578 29.700 0.017 0.000 0.756 234 E HN 0.291 nan 8.360 nan 0.000 0.459 235 A N 1.349 123.976 122.820 -0.323 0.000 1.972 235 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 235 A C 2.314 179.914 177.584 0.025 0.000 1.169 235 A CA 0.872 52.617 52.037 -0.486 0.000 0.635 235 A CB -0.683 17.744 19.000 -0.955 0.000 0.810 235 A HN 0.177 nan 8.150 nan 0.000 0.446 236 L N -0.862 120.339 121.223 -0.038 0.000 2.265 236 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 236 L C 2.243 179.129 176.870 0.027 0.000 1.117 236 L CA 1.266 56.113 54.840 0.011 0.000 0.782 236 L CB -0.285 41.650 42.059 -0.206 0.000 0.914 236 L HN 0.391 nan 8.230 nan 0.000 0.441 237 K N -0.606 119.813 120.400 0.031 0.000 2.366 237 K HA -0.096 4.223 4.320 -0.000 0.000 0.198 237 K C 1.167 177.820 176.600 0.088 0.000 1.044 237 K CA 0.699 57.016 56.287 0.050 0.000 0.973 237 K CB 0.075 32.609 32.500 0.057 0.000 0.767 237 K HN 0.219 nan 8.250 nan 0.000 0.475 238 D N -0.944 119.548 120.400 0.153 0.000 2.216 238 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 238 D C -0.268 176.142 176.300 0.184 0.000 0.960 238 D CA 0.967 55.086 54.000 0.199 0.000 0.861 238 D CB 0.328 41.348 40.800 0.366 0.000 0.985 238 D HN 0.002 nan 8.370 nan 0.000 0.493 239 Y N -0.409 119.828 120.300 -0.104 0.000 2.677 239 Y HA 0.196 4.746 4.550 -0.000 0.000 0.334 239 Y C -1.508 174.189 175.900 -0.339 0.000 1.196 239 Y CA -1.424 56.479 58.100 -0.328 0.000 1.059 239 Y CB 1.348 39.406 38.460 -0.671 0.000 1.315 239 Y HN -0.332 nan 8.280 nan 0.000 0.455 240 D N 2.245 122.142 120.400 -0.838 0.000 2.767 240 D HA 0.101 4.741 4.640 -0.000 0.000 0.231 240 D C -0.993 174.980 176.300 -0.545 0.000 1.105 240 D CA 0.404 54.056 54.000 -0.581 0.000 1.024 240 D CB -1.103 39.385 40.800 -0.520 0.000 1.123 240 D HN 0.357 nan 8.370 nan 0.000 0.470 241 Y N -0.155 120.012 120.300 -0.220 0.000 2.497 241 Y HA 0.119 4.669 4.550 -0.000 0.000 0.334 241 Y C 2.117 177.920 175.900 -0.163 0.000 1.199 241 Y CA 0.206 58.180 58.100 -0.210 0.000 1.425 241 Y CB 1.084 39.319 38.460 -0.374 0.000 1.291 241 Y HN 0.190 nan 8.280 nan 0.000 0.562 242 T N -2.363 112.200 114.554 0.014 0.000 3.111 242 T HA 0.227 4.577 4.350 -0.000 0.000 0.284 242 T C -0.325 174.443 174.700 0.113 0.000 0.983 242 T CA -0.319 61.845 62.100 0.107 0.000 0.900 242 T CB -0.351 68.561 68.868 0.073 0.000 1.132 242 T HN 0.570 nan 8.240 nan 0.000 0.531 243 c N 1.147 119.661 118.600 -0.144 0.000 2.686 243 c HA 0.821 5.390 4.570 -0.000 0.000 0.318 243 c C -2.127 171.603 174.090 -0.600 0.000 1.160 243 c CA -1.157 55.112 56.329 -0.100 0.000 1.396 243 c CB 0.225 42.747 42.510 0.019 0.000 1.924 243 c HN 0.473 nan 8.230 nan 0.000 0.471 244 F N 4.608 124.532 119.950 -0.042 0.000 2.507 244 F HA 0.568 5.094 4.527 -0.000 0.000 0.328 244 F C 0.063 175.605 175.800 -0.430 0.000 1.136 244 F CA -0.695 57.103 58.000 -0.337 0.000 0.930 244 F CB 1.963 40.680 39.000 -0.473 0.000 1.166 244 F HN 0.334 nan 8.300 nan 0.000 0.436 245 V N 4.421 124.124 119.914 -0.351 0.000 2.370 245 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 245 V C -0.626 175.247 176.094 -0.368 0.000 1.029 245 V CA -0.753 61.416 62.300 -0.220 0.000 0.870 245 V CB 1.051 32.843 31.823 -0.053 0.000 0.984 245 V HN 0.467 nan 8.190 nan 0.000 0.451 246 F N 3.259 123.282 119.950 0.121 0.000 2.388 246 F HA 0.584 5.111 4.527 -0.000 0.000 0.358 246 F C 0.526 176.362 175.800 0.061 0.000 1.122 246 F CA -0.137 57.938 58.000 0.125 0.000 1.056 246 F CB 1.815 40.945 39.000 0.217 0.000 1.155 246 F HN 0.424 nan 8.300 nan 0.000 0.461 247 S N 2.757 118.570 115.700 0.188 0.000 2.594 247 S HA 0.385 4.854 4.470 -0.000 0.000 0.296 247 S C -0.823 173.850 174.600 0.122 0.000 1.124 247 S CA -0.955 57.348 58.200 0.172 0.000 1.011 247 S CB 0.688 64.068 63.200 0.300 0.000 1.016 247 S HN 0.479 nan 8.310 nan 0.000 0.485 248 D N 2.529 123.019 120.400 0.151 0.000 2.378 248 D HA 0.029 4.669 4.640 -0.000 0.000 0.238 248 D C 1.287 177.645 176.300 0.098 0.000 1.180 248 D CA -0.114 53.969 54.000 0.139 0.000 0.895 248 D CB 1.175 42.084 40.800 0.180 0.000 1.192 248 D HN 0.313 nan 8.370 nan 0.000 0.438 249 V N 1.053 121.001 119.914 0.056 0.000 3.041 249 V HA -0.156 3.963 4.120 -0.000 0.000 0.260 249 V C 0.630 176.817 176.094 0.155 0.000 1.105 249 V CA 1.414 63.720 62.300 0.011 0.000 1.125 249 V CB -0.300 31.581 31.823 0.096 0.000 0.730 249 V HN 0.493 nan 8.190 nan 0.000 0.479 250 D N -0.788 119.654 120.400 0.070 0.000 2.463 250 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 250 D C 0.038 176.278 176.300 -0.099 0.000 1.174 250 D CA -0.044 53.847 54.000 -0.182 0.000 0.829 250 D CB -0.250 40.255 40.800 -0.492 0.000 0.993 250 D HN 0.382 nan 8.370 nan 0.000 0.497 251 L N 0.899 122.226 121.223 0.174 0.000 2.325 251 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 251 L C -0.755 176.245 176.870 0.217 0.000 1.004 251 L CA -0.905 54.051 54.840 0.193 0.000 0.823 251 L CB 1.928 44.132 42.059 0.242 0.000 1.236 251 L HN -0.068 nan 8.230 nan 0.000 0.415 252 I N 4.990 125.635 120.570 0.125 0.000 2.418 252 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 252 I C -2.239 173.877 176.117 -0.002 0.000 1.008 252 I CA -2.341 58.975 61.300 0.026 0.000 1.104 252 I CB 1.853 39.864 38.000 0.018 0.000 1.264 252 I HN 0.292 nan 8.210 nan 0.000 0.438 253 P HA 0.273 nan 4.420 nan 0.000 0.275 253 P C 0.059 177.311 177.300 -0.080 0.000 1.227 253 P CA -0.322 62.779 63.100 0.001 0.000 0.781 253 P CB 1.260 32.981 31.700 0.035 0.000 0.906 254 M N 0.587 120.164 119.600 -0.038 0.000 2.428 254 M HA 0.119 4.598 4.480 -0.000 0.000 0.239 254 M C 0.641 176.910 176.300 -0.051 0.000 1.121 254 M CA 0.475 55.736 55.300 -0.065 0.000 1.019 254 M CB -0.001 32.583 32.600 -0.027 0.000 1.485 254 M HN 0.335 nan 8.290 nan 0.000 0.484 255 N N 1.050 119.732 118.700 -0.030 0.000 2.454 255 N HA 0.057 4.796 4.740 -0.000 0.000 0.291 255 N C -0.808 174.675 175.510 -0.046 0.000 1.079 255 N CA -0.096 52.943 53.050 -0.019 0.000 0.893 255 N CB 1.424 39.938 38.487 0.046 0.000 1.512 255 N HN 0.055 nan 8.380 nan 0.000 0.497 256 D N 1.486 121.803 120.400 -0.138 0.000 2.378 256 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 256 D C 0.651 176.845 176.300 -0.177 0.000 1.012 256 D CA 0.890 54.778 54.000 -0.187 0.000 0.905 256 D CB -0.141 40.516 40.800 -0.238 0.000 0.895 256 D HN 0.489 nan 8.370 nan 0.000 0.532 257 H N -0.272 118.805 119.070 0.011 0.000 2.551 257 H HA 0.075 4.631 4.556 -0.000 0.000 0.266 257 H C 0.294 175.663 175.328 0.068 0.000 0.977 257 H CA 0.175 56.245 56.048 0.037 0.000 1.163 257 H CB -0.046 29.735 29.762 0.031 0.000 1.381 257 H HN 0.119 nan 8.280 nan 0.000 0.581 258 N N 1.785 120.580 118.700 0.159 0.000 2.448 258 N HA 0.096 4.836 4.740 -0.000 0.000 0.250 258 N C -0.628 175.027 175.510 0.241 0.000 1.136 258 N CA -0.095 53.055 53.050 0.168 0.000 0.953 258 N CB 0.174 38.753 38.487 0.154 0.000 1.251 258 N HN 0.106 nan 8.380 nan 0.000 0.502 259 A N 3.860 126.827 122.820 0.246 0.000 2.491 259 A HA 0.061 4.381 4.320 -0.000 0.000 0.261 259 A C -0.418 177.348 177.584 0.303 0.000 1.101 259 A CA 0.057 52.255 52.037 0.267 0.000 0.772 259 A CB -0.277 18.901 19.000 0.297 0.000 1.043 259 A HN 0.658 nan 8.150 nan 0.000 0.501 260 Y N 2.860 123.166 120.300 0.009 0.000 2.903 260 Y HA 0.341 4.891 4.550 -0.000 0.000 0.387 260 Y C 0.821 176.710 175.900 -0.018 0.000 1.189 260 Y CA -0.191 57.910 58.100 0.001 0.000 1.856 260 Y CB -0.367 38.058 38.460 -0.058 0.000 1.917 260 Y HN 0.868 nan 8.280 nan 0.000 0.448 261 R N -2.130 118.418 120.500 0.080 0.000 2.870 261 R HA 0.722 5.062 4.340 -0.000 0.000 0.262 261 R C -1.452 174.889 176.300 0.070 0.000 1.112 261 R CA -0.789 55.285 56.100 -0.043 0.000 0.976 261 R CB -0.020 30.031 30.300 -0.416 0.000 1.261 261 R HN 0.032 nan 8.270 nan 0.000 0.453 262 c N 0.303 118.917 118.600 0.023 0.000 2.382 262 c HA 0.763 5.333 4.570 -0.000 0.000 0.363 262 c C -0.398 173.698 174.090 0.009 0.000 1.213 262 c CA -0.165 56.273 56.329 0.181 0.000 2.363 262 c CB -0.227 42.399 42.510 0.193 0.000 2.397 262 c HN 0.542 nan 8.230 nan 0.000 0.573 263 F N -0.041 119.978 119.950 0.115 0.000 2.740 263 F HA 0.382 4.908 4.527 -0.000 0.000 0.357 263 F C 1.605 177.470 175.800 0.108 0.000 1.141 263 F CA -0.599 57.465 58.000 0.107 0.000 1.044 263 F CB 0.555 39.610 39.000 0.091 0.000 1.430 263 F HN 0.561 nan 8.300 nan 0.000 0.518 264 S N -1.087 114.787 115.700 0.290 0.000 2.474 264 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 264 S C 0.304 175.002 174.600 0.163 0.000 0.997 264 S CA 0.597 58.906 58.200 0.181 0.000 0.949 264 S CB -0.231 63.054 63.200 0.141 0.000 0.766 264 S HN 0.505 nan 8.310 nan 0.000 0.517 265 Q N 0.907 120.822 119.800 0.191 0.000 2.433 265 Q HA 0.549 4.889 4.340 -0.000 0.000 0.279 265 Q C -3.113 172.989 176.000 0.171 0.000 1.105 265 Q CA -2.539 53.342 55.803 0.129 0.000 0.815 265 Q CB 1.402 30.185 28.738 0.076 0.000 1.403 265 Q HN 0.048 nan 8.270 nan 0.000 0.435 266 P HA 0.031 nan 4.420 nan 0.000 0.265 266 P C -0.567 176.889 177.300 0.259 0.000 1.187 266 P CA 0.171 63.405 63.100 0.222 0.000 0.766 266 P CB 0.479 32.233 31.700 0.090 0.000 0.820 267 R N 2.312 123.010 120.500 0.330 0.000 2.387 267 R HA 0.368 4.708 4.340 -0.000 0.000 0.314 267 R C -0.935 175.515 176.300 0.250 0.000 0.958 267 R CA -0.655 55.560 56.100 0.192 0.000 0.846 267 R CB 0.140 30.488 30.300 0.080 0.000 1.147 267 R HN 0.473 nan 8.270 nan 0.000 0.447 268 H N 4.567 123.698 119.070 0.102 0.000 2.552 268 H HA 0.318 4.874 4.556 -0.000 0.000 0.311 268 H C 0.355 175.614 175.328 -0.115 0.000 1.071 268 H CA -0.401 55.609 56.048 -0.062 0.000 1.307 268 H CB 0.682 30.498 29.762 0.089 0.000 1.416 268 H HN 0.746 nan 8.280 nan 0.000 0.464 269 I N 2.118 122.462 120.570 -0.376 0.000 2.810 269 I HA -0.047 4.123 4.170 -0.000 0.000 0.262 269 I C 0.861 176.766 176.117 -0.355 0.000 1.131 269 I CA 0.448 61.543 61.300 -0.342 0.000 1.453 269 I CB 0.035 37.802 38.000 -0.388 0.000 1.161 269 I HN 0.544 nan 8.210 nan 0.000 0.444 270 S N 2.000 117.440 115.700 -0.433 0.000 4.120 270 S HA 0.140 4.610 4.470 -0.000 0.000 0.196 270 S C 1.108 175.550 174.600 -0.265 0.000 1.447 270 S CA -0.400 57.670 58.200 -0.217 0.000 0.939 270 S CB -0.304 62.869 63.200 -0.045 0.000 1.496 270 S HN 0.294 nan 8.310 nan 0.000 0.460 271 V N -1.407 118.357 119.914 -0.251 0.000 2.951 271 V HA 0.493 4.613 4.120 -0.000 0.000 0.255 271 V C 0.958 177.096 176.094 0.074 0.000 1.088 271 V CA 0.744 62.989 62.300 -0.092 0.000 1.109 271 V CB -0.714 31.072 31.823 -0.062 0.000 0.724 271 V HN 0.842 nan 8.190 nan 0.000 0.471 272 A N 0.880 123.750 122.820 0.083 0.000 3.030 272 A HA 0.749 5.068 4.320 -0.000 0.000 0.335 272 A C -0.195 177.464 177.584 0.126 0.000 1.089 272 A CA -0.493 51.627 52.037 0.137 0.000 0.807 272 A CB 0.024 19.124 19.000 0.166 0.000 1.099 272 A HN 0.430 nan 8.150 nan 0.000 0.474 273 M N 1.423 121.069 119.600 0.077 0.000 2.235 273 M HA 0.154 4.634 4.480 -0.000 0.000 0.351 273 M C 1.128 177.212 176.300 -0.361 0.000 1.178 273 M CA -0.440 54.822 55.300 -0.062 0.000 1.143 273 M CB 0.908 33.469 32.600 -0.065 0.000 1.530 273 M HN 0.721 nan 8.290 nan 0.000 0.461 274 D N 2.645 122.739 120.400 -0.511 0.000 2.123 274 D HA -0.251 4.388 4.640 -0.000 0.000 0.196 274 D C 1.363 177.249 176.300 -0.690 0.000 0.992 274 D CA 1.797 55.176 54.000 -1.036 0.000 0.833 274 D CB -0.486 39.999 40.800 -0.525 0.000 0.954 274 D HN 0.720 nan 8.370 nan 0.000 0.455 275 K N -0.155 119.933 120.400 -0.520 0.000 2.442 275 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 275 K C 0.952 177.216 176.600 -0.560 0.000 1.044 275 K CA 0.848 56.802 56.287 -0.555 0.000 0.948 275 K CB -0.568 31.506 32.500 -0.711 0.000 0.762 275 K HN 0.261 nan 8.250 nan 0.000 0.472 276 F N 0.808 120.588 119.950 -0.284 0.000 2.708 276 F HA 0.318 4.845 4.527 -0.000 0.000 0.300 276 F C 0.817 176.494 175.800 -0.205 0.000 1.118 276 F CA -0.324 57.542 58.000 -0.223 0.000 1.307 276 F CB 1.264 40.129 39.000 -0.225 0.000 0.986 276 F HN 0.246 nan 8.300 nan 0.000 0.522 277 G N 0.254 108.946 108.800 -0.180 0.000 2.246 277 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.273 277 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.273 277 G C 0.254 175.168 174.900 0.024 0.000 1.055 277 G CA -0.052 44.979 45.100 -0.115 0.000 0.851 277 G HN 0.479 nan 8.290 nan 0.000 0.500 278 F N -1.669 118.315 119.950 0.057 0.000 3.091 278 F HA -0.207 4.319 4.527 -0.001 0.000 0.288 278 F C 1.117 176.950 175.800 0.053 0.000 0.907 278 F CA 1.598 59.627 58.000 0.048 0.000 1.028 278 F CB -2.072 36.943 39.000 0.025 0.000 1.022 278 F HN 1.340 nan 8.300 nan 0.000 0.665 279 S N -1.836 113.953 115.700 0.147 0.000 2.656 279 S HA 0.820 5.290 4.470 -0.000 0.000 0.273 279 S C -0.606 174.030 174.600 0.060 0.000 1.168 279 S CA -1.479 56.783 58.200 0.104 0.000 0.817 279 S CB 1.727 64.975 63.200 0.081 0.000 1.146 279 S HN 0.236 nan 8.310 nan 0.000 0.475 280 L N 2.089 123.321 121.223 0.015 0.000 2.397 280 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 280 L C -1.028 175.689 176.870 -0.254 0.000 1.148 280 L CA -1.848 52.944 54.840 -0.079 0.000 0.825 280 L CB 0.647 42.692 42.059 -0.023 0.000 1.117 280 L HN 0.642 nan 8.230 nan 0.000 0.456 281 P HA -0.116 nan 4.420 nan 0.000 0.219 281 P C -0.746 176.461 177.300 -0.155 0.000 1.150 281 P CA 1.383 64.116 63.100 -0.611 0.000 0.814 281 P CB 0.099 31.006 31.700 -1.321 0.000 0.787 282 Y N -4.810 115.332 120.300 -0.264 0.000 2.592 282 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 282 Y C 1.028 176.864 175.900 -0.106 0.000 1.136 282 Y CA -1.272 56.734 58.100 -0.157 0.000 1.042 282 Y CB 0.301 38.664 38.460 -0.161 0.000 1.325 282 Y HN -0.283 nan 8.280 nan 0.000 0.457 283 V N -1.197 118.727 119.914 0.017 0.000 2.759 283 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 283 V C 0.883 176.885 176.094 -0.154 0.000 1.080 283 V CA 1.942 64.210 62.300 -0.052 0.000 1.101 283 V CB -0.601 31.216 31.823 -0.010 0.000 0.698 283 V HN 0.930 nan 8.190 nan 0.000 0.477 284 Q N -0.848 118.819 119.800 -0.222 0.000 2.280 284 Q HA 0.216 4.556 4.340 -0.000 0.000 0.201 284 Q C 0.098 175.663 176.000 -0.725 0.000 0.890 284 Q CA -0.439 54.940 55.803 -0.707 0.000 0.947 284 Q CB 0.224 28.326 28.738 -1.060 0.000 1.081 284 Q HN 0.772 nan 8.270 nan 0.000 0.502 285 Y N 0.175 119.905 120.300 -0.950 0.000 2.632 285 Y HA -0.065 4.485 4.550 -0.000 0.000 0.329 285 Y C -0.092 175.418 175.900 -0.650 0.000 1.174 285 Y CA 0.035 57.489 58.100 -1.077 0.000 1.469 285 Y CB 0.224 37.864 38.460 -1.367 0.000 1.242 285 Y HN 0.070 nan 8.280 nan 0.000 0.540 286 F N 5.114 124.290 119.950 -1.290 0.000 2.815 286 F HA 0.489 5.015 4.527 -0.000 0.000 0.323 286 F C 0.575 175.794 175.800 -0.968 0.000 1.151 286 F CA -0.412 56.855 58.000 -1.222 0.000 1.191 286 F CB -0.072 38.614 39.000 -0.524 0.000 1.069 286 F HN 0.607 nan 8.300 nan 0.000 0.514 287 G N -0.294 107.651 108.800 -1.425 0.000 2.557 287 G HA2 0.469 4.429 3.960 -0.000 0.000 0.292 287 G HA3 0.469 4.429 3.960 -0.000 0.000 0.292 287 G C 0.721 175.460 174.900 -0.268 0.000 1.237 287 G CA 0.152 44.837 45.100 -0.690 0.000 0.978 287 G HN 0.881 nan 8.290 nan 0.000 0.498 288 G N -1.838 106.944 108.800 -0.031 0.000 4.794 288 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.275 288 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.275 288 G C -0.108 174.814 174.900 0.036 0.000 1.648 288 G CA 0.475 45.634 45.100 0.097 0.000 1.154 288 G HN 1.700 nan 8.290 nan 0.000 0.680 289 V N 1.618 121.508 119.914 -0.040 0.000 2.638 289 V HA 0.782 4.901 4.120 -0.000 0.000 0.306 289 V C 0.109 176.088 176.094 -0.193 0.000 1.052 289 V CA 0.286 62.540 62.300 -0.077 0.000 0.885 289 V CB 1.550 33.318 31.823 -0.092 0.000 0.999 289 V HN 1.802 nan 8.190 nan 0.000 0.424 290 S N 2.757 118.375 115.700 -0.135 0.000 2.625 290 S HA 0.972 5.442 4.470 -0.000 0.000 0.271 290 S C -0.882 173.770 174.600 0.088 0.000 1.161 290 S CA -0.329 57.782 58.200 -0.149 0.000 0.820 290 S CB 2.320 65.197 63.200 -0.539 0.000 1.137 290 S HN 1.753 nan 8.310 nan 0.000 0.470 291 A N 0.886 123.815 122.820 0.182 0.000 2.381 291 A HA 0.789 5.109 4.320 -0.000 0.000 0.299 291 A C -1.665 176.160 177.584 0.401 0.000 1.049 291 A CA -0.543 51.645 52.037 0.253 0.000 0.715 291 A CB 0.850 19.948 19.000 0.163 0.000 1.222 291 A HN 0.721 nan 8.150 nan 0.000 0.428 292 L N 1.885 123.403 121.223 0.493 0.000 2.386 292 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 292 L C 0.894 178.042 176.870 0.464 0.000 0.993 292 L CA -0.102 55.042 54.840 0.507 0.000 0.819 292 L CB 2.108 44.556 42.059 0.649 0.000 1.294 292 L HN 0.839 nan 8.230 nan 0.000 0.414 293 S N 1.467 117.393 115.700 0.377 0.000 2.596 293 S HA 0.166 4.636 4.470 -0.000 0.000 0.260 293 S C 1.129 176.006 174.600 0.461 0.000 1.336 293 S CA -0.236 58.177 58.200 0.356 0.000 0.993 293 S CB 0.702 64.056 63.200 0.257 0.000 0.923 293 S HN 0.713 nan 8.310 nan 0.000 0.567 294 K N 0.039 120.743 120.400 0.507 0.000 2.063 294 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 294 K C 2.244 179.070 176.600 0.376 0.000 1.048 294 K CA 1.697 58.326 56.287 0.570 0.000 0.928 294 K CB -0.325 32.486 32.500 0.519 0.000 0.713 294 K HN 0.656 nan 8.250 nan 0.000 0.442 295 Q N 1.018 120.979 119.800 0.269 0.000 2.119 295 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 295 Q C 1.865 177.956 176.000 0.151 0.000 0.972 295 Q CA 1.702 57.614 55.803 0.182 0.000 0.847 295 Q CB -0.009 28.811 28.738 0.137 0.000 0.903 295 Q HN 0.400 nan 8.270 nan 0.000 0.433 296 Q N -1.175 118.735 119.800 0.184 0.000 2.050 296 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 296 Q C 1.804 177.870 176.000 0.110 0.000 0.980 296 Q CA 1.596 57.485 55.803 0.144 0.000 0.840 296 Q CB -0.299 28.556 28.738 0.195 0.000 0.898 296 Q HN 0.404 nan 8.270 nan 0.000 0.424 297 F N 0.956 120.900 119.950 -0.011 0.000 2.095 297 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 297 F C 1.764 177.378 175.800 -0.310 0.000 1.104 297 F CA 1.333 59.191 58.000 -0.238 0.000 1.232 297 F CB -0.079 38.655 39.000 -0.443 0.000 0.987 297 F HN -0.012 nan 8.300 nan 0.000 0.475 298 L N -0.814 120.380 121.223 -0.048 0.000 2.046 298 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 298 L C 2.310 179.108 176.870 -0.120 0.000 1.077 298 L CA 1.766 56.553 54.840 -0.089 0.000 0.747 298 L CB -1.203 40.900 42.059 0.073 0.000 0.896 298 L HN 0.108 nan 8.230 nan 0.000 0.432 299 T N 0.736 115.251 114.554 -0.066 0.000 2.803 299 T HA -0.152 4.197 4.350 -0.000 0.000 0.269 299 T C 1.568 176.203 174.700 -0.108 0.000 1.052 299 T CA 1.551 63.615 62.100 -0.060 0.000 1.136 299 T CB -0.267 68.588 68.868 -0.021 0.000 0.864 299 T HN 0.488 nan 8.240 nan 0.000 0.467 300 I N -0.976 119.486 120.570 -0.181 0.000 3.861 300 I HA 0.381 4.551 4.170 -0.000 0.000 0.329 300 I C 0.510 176.471 176.117 -0.260 0.000 1.321 300 I CA -0.197 60.988 61.300 -0.191 0.000 1.126 300 I CB -0.476 37.410 38.000 -0.189 0.000 1.018 300 I HN 0.027 nan 8.210 nan 0.000 0.407 301 N N 2.336 120.857 118.700 -0.299 0.000 2.754 301 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 301 N C 0.590 175.802 175.510 -0.498 0.000 1.093 301 N CA 1.002 53.872 53.050 -0.300 0.000 0.699 301 N CB -1.262 37.126 38.487 -0.166 0.000 1.016 301 N HN 1.016 nan 8.380 nan 0.000 0.552 302 G N -1.482 106.730 108.800 -0.980 0.000 2.575 302 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 302 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 302 G C -0.131 174.296 174.900 -0.789 0.000 1.264 302 G CA 0.205 44.270 45.100 -1.726 0.000 0.935 302 G HN 0.401 nan 8.290 nan 0.000 0.568 303 F N 2.492 122.074 119.950 -0.613 0.000 2.408 303 F HA 0.606 5.132 4.527 -0.000 0.000 0.325 303 F C -1.239 174.420 175.800 -0.234 0.000 1.082 303 F CA -2.343 55.438 58.000 -0.366 0.000 1.032 303 F CB 0.752 39.570 39.000 -0.303 0.000 1.259 303 F HN 0.332 nan 8.300 nan 0.000 0.503 304 P HA 0.106 nan 4.420 nan 0.000 0.271 304 P C -0.334 176.980 177.300 0.024 0.000 1.218 304 P CA -0.067 63.065 63.100 0.053 0.000 0.780 304 P CB 1.062 32.861 31.700 0.165 0.000 0.901 305 N N 1.204 119.903 118.700 -0.002 0.000 2.254 305 N HA -0.009 4.731 4.740 -0.000 0.000 0.190 305 N C 0.823 176.194 175.510 -0.233 0.000 1.107 305 N CA 0.381 53.369 53.050 -0.103 0.000 0.869 305 N CB -0.083 38.382 38.487 -0.037 0.000 0.983 305 N HN 0.623 nan 8.380 nan 0.000 0.487 306 N N -0.940 117.695 118.700 -0.108 0.000 2.321 306 N HA 0.020 4.760 4.740 -0.000 0.000 0.242 306 N C -0.876 174.472 175.510 -0.269 0.000 1.141 306 N CA -0.361 52.589 53.050 -0.166 0.000 0.864 306 N CB -0.017 38.490 38.487 0.033 0.000 1.100 306 N HN -0.032 nan 8.380 nan 0.000 0.510 307 Y N 1.200 121.293 120.300 -0.346 0.000 2.676 307 Y HA 0.286 4.836 4.550 -0.000 0.000 0.338 307 Y C -0.650 175.094 175.900 -0.260 0.000 1.057 307 Y CA -0.917 57.063 58.100 -0.201 0.000 1.314 307 Y CB -0.083 38.266 38.460 -0.186 0.000 1.164 307 Y HN 0.157 nan 8.280 nan 0.000 0.509 308 W N 2.503 123.846 121.300 0.072 0.000 2.351 308 W HA 0.562 5.221 4.660 -0.000 0.000 0.311 308 W C 0.627 177.222 176.519 0.128 0.000 1.168 308 W CA 0.003 57.399 57.345 0.084 0.000 1.200 308 W CB 1.193 30.684 29.460 0.052 0.000 1.221 308 W HN 0.822 nan 8.180 nan 0.000 0.519 309 G N 2.086 111.123 108.800 0.394 0.000 2.795 309 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.664 309 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.664 309 G C -1.148 173.961 174.900 0.349 0.000 1.381 309 G CA -1.104 44.216 45.100 0.367 0.000 0.853 309 G HN 0.746 nan 8.290 nan 0.000 0.545 310 W N 1.174 122.579 121.300 0.176 0.000 2.223 310 W HA 0.491 5.151 4.660 -0.000 0.000 0.334 310 W C 0.897 177.477 176.519 0.102 0.000 1.334 310 W CA 2.162 59.591 57.345 0.141 0.000 1.246 310 W CB 0.427 29.956 29.460 0.116 0.000 1.184 310 W HN 2.375 nan 8.180 nan 0.000 0.563 311 G N 3.134 111.424 108.800 -0.850 0.000 2.719 311 G HA2 0.384 4.343 3.960 -0.000 0.000 0.686 311 G HA3 0.384 4.343 3.960 -0.000 0.000 0.686 311 G C 0.509 175.157 174.900 -0.419 0.000 1.201 311 G CA 0.029 44.540 45.100 -0.982 0.000 0.768 311 G HN 2.090 nan 8.290 nan 0.000 0.629 312 G N 0.672 109.204 108.800 -0.447 0.000 2.396 312 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 312 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 312 G C 1.458 176.050 174.900 -0.513 0.000 1.069 312 G CA 1.521 46.449 45.100 -0.287 0.000 0.633 312 G HN 2.266 nan 8.290 nan 0.000 0.517 313 E N 2.114 121.895 120.200 -0.698 0.000 2.153 313 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 313 E C 1.793 177.984 176.600 -0.682 0.000 0.988 313 E CA 2.108 57.878 56.400 -1.050 0.000 0.811 313 E CB -0.639 28.631 29.700 -0.717 0.000 0.746 313 E HN 0.603 nan 8.360 nan 0.000 0.466 314 D N 1.097 121.212 120.400 -0.475 0.000 2.183 314 D HA -0.170 4.469 4.640 -0.000 0.000 0.203 314 D C 1.270 177.437 176.300 -0.221 0.000 0.969 314 D CA 0.922 54.709 54.000 -0.355 0.000 0.842 314 D CB -0.504 40.108 40.800 -0.313 0.000 0.957 314 D HN 0.128 nan 8.370 nan 0.000 0.484 315 D N 0.758 121.036 120.400 -0.202 0.000 2.183 315 D HA -0.139 4.500 4.640 -0.000 0.000 0.203 315 D C 1.675 177.924 176.300 -0.084 0.000 0.969 315 D CA 0.753 54.703 54.000 -0.083 0.000 0.842 315 D CB -0.202 40.561 40.800 -0.062 0.000 0.957 315 D HN 0.335 nan 8.370 nan 0.000 0.484 316 D N 0.779 121.037 120.400 -0.236 0.000 2.117 316 D HA -0.109 4.530 4.640 -0.000 0.000 0.198 316 D C 2.279 178.465 176.300 -0.190 0.000 0.982 316 D CA 0.507 54.388 54.000 -0.198 0.000 0.828 316 D CB 0.107 40.656 40.800 -0.419 0.000 0.967 316 D HN 0.177 nan 8.370 nan 0.000 0.464 317 I N 0.295 120.696 120.570 -0.282 0.000 2.226 317 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 317 I C 2.401 178.361 176.117 -0.261 0.000 1.100 317 I CA 0.674 61.811 61.300 -0.272 0.000 1.374 317 I CB -0.393 37.341 38.000 -0.443 0.000 1.057 317 I HN 0.012 nan 8.210 nan 0.000 0.413 318 F N 2.370 122.099 119.950 -0.369 0.000 2.095 318 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 318 F C 2.323 177.863 175.800 -0.432 0.000 1.104 318 F CA 1.852 59.558 58.000 -0.490 0.000 1.232 318 F CB -0.439 38.340 39.000 -0.367 0.000 0.987 318 F HN 0.079 nan 8.300 nan 0.000 0.475 319 N N 0.793 119.338 118.700 -0.258 0.000 2.104 319 N HA -0.185 4.554 4.740 -0.000 0.000 0.190 319 N C 1.932 177.090 175.510 -0.588 0.000 1.024 319 N CA 1.673 54.411 53.050 -0.520 0.000 0.853 319 N CB -0.539 37.824 38.487 -0.207 0.000 1.008 319 N HN 0.393 nan 8.380 nan 0.000 0.424 320 R N 0.519 120.865 120.500 -0.257 0.000 2.083 320 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 320 R C 2.326 178.493 176.300 -0.221 0.000 1.137 320 R CA 0.952 56.982 56.100 -0.117 0.000 0.951 320 R CB -0.548 29.693 30.300 -0.098 0.000 0.851 320 R HN 0.235 nan 8.270 nan 0.000 0.434 321 L N 0.113 121.107 121.223 -0.382 0.000 2.017 321 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 321 L C 2.470 179.084 176.870 -0.428 0.000 1.073 321 L CA 1.077 55.679 54.840 -0.397 0.000 0.745 321 L CB -0.553 41.181 42.059 -0.542 0.000 0.894 321 L HN 0.029 nan 8.230 nan 0.000 0.432 322 V N -0.512 119.001 119.914 -0.669 0.000 2.343 322 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 322 V C 2.160 178.070 176.094 -0.307 0.000 1.051 322 V CA 1.888 63.833 62.300 -0.592 0.000 1.036 322 V CB -0.606 30.713 31.823 -0.840 0.000 0.654 322 V HN 0.310 nan 8.190 nan 0.000 0.451 323 F N -0.691 119.136 119.950 -0.204 0.000 2.546 323 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 323 F C 1.996 177.727 175.800 -0.114 0.000 1.120 323 F CA 0.344 58.266 58.000 -0.130 0.000 1.456 323 F CB 0.084 39.020 39.000 -0.107 0.000 1.088 323 F HN 0.024 nan 8.300 nan 0.000 0.572 324 R N 0.344 120.856 120.500 0.020 0.000 2.552 324 R HA 0.226 4.566 4.340 -0.000 0.000 0.314 324 R C 1.120 177.398 176.300 -0.037 0.000 1.041 324 R CA 0.398 56.491 56.100 -0.012 0.000 1.076 324 R CB -0.022 30.256 30.300 -0.037 0.000 1.290 324 R HN 0.278 nan 8.270 nan 0.000 0.563 325 G N 1.181 109.953 108.800 -0.047 0.000 2.148 325 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.254 325 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.254 325 G C 0.228 175.083 174.900 -0.074 0.000 0.981 325 G CA 0.493 45.563 45.100 -0.050 0.000 0.670 325 G HN 0.258 nan 8.290 nan 0.000 0.528 326 M N 0.012 119.538 119.600 -0.124 0.000 2.613 326 M HA 0.674 5.154 4.480 -0.000 0.000 0.301 326 M C 0.370 176.561 176.300 -0.183 0.000 1.205 326 M CA -0.491 54.732 55.300 -0.128 0.000 0.950 326 M CB 2.018 34.542 32.600 -0.127 0.000 1.585 326 M HN 0.069 nan 8.290 nan 0.000 0.490 327 S N 0.685 116.304 115.700 -0.135 0.000 2.599 327 S HA 0.636 5.106 4.470 -0.000 0.000 0.287 327 S C -0.948 173.590 174.600 -0.103 0.000 1.105 327 S CA -0.760 57.363 58.200 -0.129 0.000 0.899 327 S CB 1.462 64.629 63.200 -0.056 0.000 1.100 327 S HN 0.392 nan 8.310 nan 0.000 0.482 328 I N 2.386 122.915 120.570 -0.069 0.000 2.371 328 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 328 I C 0.662 176.804 176.117 0.041 0.000 1.028 328 I CA -0.150 61.149 61.300 -0.001 0.000 1.345 328 I CB 0.926 38.967 38.000 0.070 0.000 1.407 328 I HN 0.489 nan 8.210 nan 0.000 0.501 329 S N 7.827 123.552 115.700 0.041 0.000 2.541 329 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 329 S C -0.285 174.281 174.600 -0.056 0.000 1.196 329 S CA -0.568 57.613 58.200 -0.032 0.000 1.062 329 S CB 1.037 64.180 63.200 -0.095 0.000 1.009 329 S HN 0.638 nan 8.310 nan 0.000 0.502 330 R N 2.622 123.072 120.500 -0.083 0.000 2.707 330 R HA 0.521 4.861 4.340 -0.000 0.000 0.272 330 R C -2.672 173.565 176.300 -0.104 0.000 1.011 330 R CA -1.676 54.379 56.100 -0.076 0.000 0.893 330 R CB 1.775 32.091 30.300 0.027 0.000 1.233 330 R HN 0.534 nan 8.270 nan 0.000 0.464 331 P HA 0.098 nan 4.420 nan 0.000 0.278 331 P C -1.097 176.191 177.300 -0.019 0.000 1.266 331 P CA -0.593 62.472 63.100 -0.057 0.000 0.807 331 P CB 0.485 32.164 31.700 -0.034 0.000 1.094 332 N N -0.862 117.838 118.700 -0.001 0.000 2.326 332 N HA 0.135 4.875 4.740 -0.000 0.000 0.239 332 N C 1.195 176.718 175.510 0.020 0.000 1.301 332 N CA 0.017 53.073 53.050 0.010 0.000 0.909 332 N CB -0.383 38.109 38.487 0.009 0.000 1.156 332 N HN 0.387 nan 8.380 nan 0.000 0.462 333 A N 0.263 123.101 122.820 0.030 0.000 1.978 333 A HA -0.118 4.201 4.320 -0.000 0.000 0.220 333 A C 1.966 179.580 177.584 0.050 0.000 1.170 333 A CA 1.667 53.732 52.037 0.047 0.000 0.636 333 A CB -0.978 18.055 19.000 0.056 0.000 0.810 333 A HN 0.497 nan 8.150 nan 0.000 0.448 334 V N -0.817 119.115 119.914 0.030 0.000 2.283 334 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 334 V C 2.513 178.628 176.094 0.034 0.000 1.039 334 V CA 1.772 64.084 62.300 0.021 0.000 1.016 334 V CB -0.730 31.095 31.823 0.002 0.000 0.650 334 V HN 0.341 nan 8.190 nan 0.000 0.449 335 V N 1.101 121.038 119.914 0.038 0.000 2.490 335 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 335 V C 2.338 178.467 176.094 0.060 0.000 1.061 335 V CA 2.032 64.369 62.300 0.061 0.000 1.064 335 V CB -1.083 30.781 31.823 0.068 0.000 0.670 335 V HN 0.631 nan 8.190 nan 0.000 0.461 336 G N -0.713 108.114 108.800 0.045 0.000 3.026 336 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.208 336 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.208 336 G C 0.637 175.573 174.900 0.060 0.000 1.169 336 G CA 0.104 45.225 45.100 0.035 0.000 0.788 336 G HN 0.448 nan 8.290 nan 0.000 0.533 337 T N 1.588 116.193 114.554 0.084 0.000 2.908 337 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 337 T C 0.074 174.840 174.700 0.110 0.000 1.019 337 T CA 0.726 62.907 62.100 0.135 0.000 1.152 337 T CB 0.907 69.850 68.868 0.126 0.000 0.966 337 T HN 0.039 nan 8.240 nan 0.000 0.540 338 T N 4.349 118.978 114.554 0.126 0.000 2.933 338 T HA 0.436 4.785 4.350 -0.000 0.000 0.305 338 T C -0.301 174.451 174.700 0.087 0.000 1.092 338 T CA -0.864 61.291 62.100 0.092 0.000 1.008 338 T CB 1.587 70.506 68.868 0.085 0.000 1.102 338 T HN 0.379 nan 8.240 nan 0.000 0.469 339 R N 1.794 122.349 120.500 0.092 0.000 2.346 339 R HA 0.355 4.694 4.340 -0.000 0.000 0.311 339 R C -0.521 175.857 176.300 0.129 0.000 0.983 339 R CA -0.767 55.407 56.100 0.124 0.000 0.880 339 R CB 1.138 31.543 30.300 0.174 0.000 1.100 339 R HN 0.644 nan 8.270 nan 0.000 0.453 340 H N 4.393 123.433 119.070 -0.049 0.000 2.459 340 H HA 0.252 4.808 4.556 -0.000 0.000 0.332 340 H C -0.355 174.839 175.328 -0.224 0.000 1.094 340 H CA -0.665 55.300 56.048 -0.138 0.000 1.224 340 H CB 0.966 30.614 29.762 -0.190 0.000 1.449 340 H HN 0.514 nan 8.280 nan 0.000 0.484 341 I N 7.222 127.251 120.570 -0.901 0.000 2.483 341 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 341 I C 0.971 176.705 176.117 -0.638 0.000 1.112 341 I CA -0.151 60.589 61.300 -0.934 0.000 1.350 341 I CB -0.017 37.213 38.000 -1.283 0.000 1.419 341 I HN 0.402 nan 8.210 nan 0.000 0.523 342 R N 5.842 126.180 120.500 -0.269 0.000 2.538 342 R HA 0.174 4.514 4.340 -0.000 0.000 0.282 342 R C -0.641 175.622 176.300 -0.063 0.000 1.009 342 R CA -0.055 55.965 56.100 -0.133 0.000 1.063 342 R CB 0.010 30.273 30.300 -0.061 0.000 0.945 342 R HN 0.740 nan 8.270 nan 0.000 0.414 343 H N -0.822 118.254 119.070 0.009 0.000 2.966 343 H HA 0.491 5.047 4.556 -0.000 0.000 0.330 343 H C -1.176 174.171 175.328 0.031 0.000 1.292 343 H CA -1.086 54.992 56.048 0.051 0.000 1.127 343 H CB 0.930 30.780 29.762 0.148 0.000 1.863 343 H HN 0.545 nan 8.280 nan 0.000 0.543 344 S N -0.285 115.542 115.700 0.213 0.000 2.693 344 S HA 0.401 4.870 4.470 -0.000 0.000 0.276 344 S C -0.069 174.649 174.600 0.197 0.000 1.192 344 S CA -1.023 57.243 58.200 0.110 0.000 0.994 344 S CB 0.532 63.763 63.200 0.052 0.000 1.012 344 S HN 0.482 nan 8.310 nan 0.000 0.550 345 R N 1.198 121.739 120.500 0.067 0.000 2.491 345 R HA 0.175 4.515 4.340 -0.000 0.000 0.283 345 R C -0.784 175.525 176.300 0.016 0.000 1.072 345 R CA -0.026 56.099 56.100 0.041 0.000 1.048 345 R CB 0.012 30.294 30.300 -0.030 0.000 0.983 345 R HN 0.580 nan 8.270 nan 0.000 0.450 346 D N 1.872 122.264 120.400 -0.014 0.000 2.329 346 D HA 0.100 4.740 4.640 -0.000 0.000 0.246 346 D C -0.162 176.115 176.300 -0.039 0.000 1.111 346 D CA -0.189 53.767 54.000 -0.073 0.000 0.941 346 D CB 0.834 41.531 40.800 -0.171 0.000 1.169 346 D HN 0.011 nan 8.370 nan 0.000 0.441 347 K N 1.775 122.153 120.400 -0.036 0.000 2.154 347 K HA 0.213 4.533 4.320 -0.000 0.000 0.264 347 K C 0.103 176.714 176.600 0.019 0.000 1.008 347 K CA -0.492 55.794 56.287 -0.003 0.000 0.937 347 K CB 0.837 33.336 32.500 -0.003 0.000 1.002 347 K HN 0.397 nan 8.250 nan 0.000 0.469 348 K N 0.506 120.940 120.400 0.058 0.000 3.379 348 K HA -0.185 4.135 4.320 -0.000 0.000 0.300 348 K C -0.341 176.365 176.600 0.177 0.000 1.302 348 K CA 0.685 57.038 56.287 0.110 0.000 0.877 348 K CB -1.744 30.826 32.500 0.116 0.000 1.343 348 K HN 0.805 nan 8.250 nan 0.000 0.488 349 N N 1.031 119.825 118.700 0.156 0.000 2.622 349 N HA 0.036 4.775 4.740 -0.000 0.000 0.293 349 N C -0.894 174.755 175.510 0.232 0.000 1.788 349 N CA -0.181 53.013 53.050 0.239 0.000 0.860 349 N CB 0.621 39.219 38.487 0.185 0.000 1.388 349 N HN 0.008 nan 8.380 nan 0.000 0.496 350 E N 0.537 120.848 120.200 0.184 0.000 2.398 350 E HA 0.173 4.522 4.350 -0.000 0.000 0.263 350 E C -2.249 174.490 176.600 0.232 0.000 1.046 350 E CA -1.585 54.905 56.400 0.149 0.000 0.908 350 E CB -0.052 29.713 29.700 0.110 0.000 0.963 350 E HN 0.283 nan 8.360 nan 0.000 0.431 351 P HA -0.094 nan 4.420 nan 0.000 0.260 351 P C -0.109 177.355 177.300 0.274 0.000 1.172 351 P CA 0.294 63.603 63.100 0.349 0.000 0.760 351 P CB 0.264 32.106 31.700 0.237 0.000 0.773 352 N N 5.438 124.305 118.700 0.278 0.000 2.405 352 N HA 0.087 4.826 4.740 -0.000 0.000 0.260 352 N C -1.710 173.889 175.510 0.148 0.000 1.152 352 N CA -2.057 51.106 53.050 0.189 0.000 0.948 352 N CB 0.243 38.830 38.487 0.167 0.000 1.111 352 N HN 0.178 nan 8.380 nan 0.000 0.485 353 P HA -0.068 nan 4.420 nan 0.000 0.223 353 P C 0.282 177.683 177.300 0.168 0.000 1.151 353 P CA 1.202 64.408 63.100 0.177 0.000 0.787 353 P CB 0.248 32.032 31.700 0.140 0.000 0.788 354 Q N -0.511 119.349 119.800 0.099 0.000 2.403 354 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 354 Q C 2.045 178.055 176.000 0.018 0.000 0.932 354 Q CA 0.038 55.881 55.803 0.066 0.000 0.945 354 Q CB -0.298 28.450 28.738 0.016 0.000 1.045 354 Q HN 0.411 nan 8.270 nan 0.000 0.511 355 R N 0.263 120.746 120.500 -0.030 0.000 2.081 355 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 355 R C 1.374 177.612 176.300 -0.103 0.000 1.131 355 R CA 1.580 57.614 56.100 -0.109 0.000 0.960 355 R CB -0.760 29.408 30.300 -0.220 0.000 0.856 355 R HN 0.143 nan 8.270 nan 0.000 0.436 356 F N 1.913 121.922 119.950 0.098 0.000 2.171 356 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 356 F C 2.451 178.296 175.800 0.076 0.000 1.090 356 F CA 1.459 59.504 58.000 0.074 0.000 1.293 356 F CB -0.376 38.656 39.000 0.053 0.000 1.013 356 F HN 0.125 nan 8.300 nan 0.000 0.486 357 D N 0.192 120.743 120.400 0.252 0.000 2.097 357 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 357 D C 2.324 178.760 176.300 0.226 0.000 0.984 357 D CA 0.941 55.069 54.000 0.215 0.000 0.826 357 D CB 0.027 40.928 40.800 0.170 0.000 0.973 357 D HN 0.250 nan 8.370 nan 0.000 0.460 358 R N 0.548 121.121 120.500 0.122 0.000 2.092 358 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 358 R C 2.606 179.042 176.300 0.228 0.000 1.119 358 R CA 0.942 57.099 56.100 0.095 0.000 0.970 358 R CB -0.378 29.759 30.300 -0.272 0.000 0.864 358 R HN 0.404 nan 8.270 nan 0.000 0.440 359 I N -2.390 118.318 120.570 0.228 0.000 3.001 359 I HA 0.045 4.215 4.170 -0.000 0.000 0.268 359 I C 1.930 178.124 176.117 0.128 0.000 1.267 359 I CA 1.101 62.520 61.300 0.198 0.000 1.472 359 I CB -0.221 37.853 38.000 0.123 0.000 1.089 359 I HN -0.099 nan 8.210 nan 0.000 0.468 360 A N 0.513 123.369 122.820 0.060 0.000 2.169 360 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 360 A C 1.256 178.654 177.584 -0.311 0.000 1.153 360 A CA 0.720 52.684 52.037 -0.122 0.000 0.756 360 A CB -0.881 17.985 19.000 -0.223 0.000 0.813 360 A HN 0.672 nan 8.150 nan 0.000 0.471 361 H N -1.918 117.214 119.070 0.103 0.000 2.581 361 H HA 0.160 4.716 4.556 -0.000 0.000 0.275 361 H C 1.549 176.919 175.328 0.070 0.000 1.126 361 H CA 0.518 56.604 56.048 0.063 0.000 1.097 361 H CB 0.311 30.093 29.762 0.033 0.000 1.626 361 H HN 0.284 nan 8.280 nan 0.000 0.565 362 T N 0.416 115.099 114.554 0.215 0.000 2.653 362 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 362 T C 1.995 176.774 174.700 0.131 0.000 1.035 362 T CA 1.717 63.951 62.100 0.223 0.000 1.154 362 T CB 0.053 69.104 68.868 0.305 0.000 0.862 362 T HN 0.399 nan 8.240 nan 0.000 0.441 363 K N 0.671 121.051 120.400 -0.033 0.000 2.089 363 K HA -0.233 4.086 4.320 -0.000 0.000 0.210 363 K C 2.159 178.638 176.600 -0.203 0.000 1.048 363 K CA 1.888 57.901 56.287 -0.455 0.000 0.926 363 K CB -0.017 31.836 32.500 -1.080 0.000 0.714 363 K HN 0.421 nan 8.250 nan 0.000 0.448 364 E N -0.831 119.311 120.200 -0.097 0.000 2.086 364 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 364 E C 1.968 178.561 176.600 -0.013 0.000 0.975 364 E CA 1.620 57.991 56.400 -0.049 0.000 0.813 364 E CB -0.174 29.521 29.700 -0.009 0.000 0.768 364 E HN 0.486 nan 8.360 nan 0.000 0.457 365 T N 0.005 114.575 114.554 0.028 0.000 2.995 365 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 365 T C 1.981 176.695 174.700 0.024 0.000 1.091 365 T CA 1.165 63.284 62.100 0.032 0.000 1.128 365 T CB -0.387 68.517 68.868 0.061 0.000 0.891 365 T HN 0.282 nan 8.240 nan 0.000 0.492 366 M N 0.417 120.032 119.600 0.025 0.000 2.374 366 M HA 0.160 4.640 4.480 -0.000 0.000 0.264 366 M C 1.951 178.237 176.300 -0.023 0.000 1.067 366 M CA 1.352 56.655 55.300 0.005 0.000 1.103 366 M CB -0.904 31.706 32.600 0.018 0.000 1.402 366 M HN 0.156 nan 8.290 nan 0.000 0.444 367 L N 0.209 121.417 121.223 -0.026 0.000 2.131 367 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 367 L C 1.734 178.588 176.870 -0.027 0.000 1.092 367 L CA 0.994 55.814 54.840 -0.033 0.000 0.759 367 L CB -0.357 41.681 42.059 -0.035 0.000 0.903 367 L HN 0.407 nan 8.230 nan 0.000 0.435 368 S N -2.797 112.893 115.700 -0.018 0.000 2.666 368 S HA 0.107 4.576 4.470 -0.000 0.000 0.239 368 S C 0.016 174.614 174.600 -0.005 0.000 1.031 368 S CA -0.350 57.843 58.200 -0.012 0.000 1.015 368 S CB 0.514 63.709 63.200 -0.008 0.000 0.981 368 S HN 0.231 nan 8.310 nan 0.000 0.547 369 D N 0.818 121.216 120.400 -0.004 0.000 2.505 369 D HA 0.590 5.230 4.640 -0.000 0.000 0.250 369 D C 0.172 176.463 176.300 -0.014 0.000 1.164 369 D CA 0.149 54.152 54.000 0.005 0.000 0.870 369 D CB 1.358 42.172 40.800 0.024 0.000 1.160 369 D HN 0.335 nan 8.370 nan 0.000 0.549 370 G N 2.709 111.494 108.800 -0.024 0.000 2.564 370 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.139 370 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.139 370 G C 0.748 175.616 174.900 -0.054 0.000 1.147 370 G CA -0.312 44.748 45.100 -0.067 0.000 1.031 370 G HN 0.396 nan 8.290 nan 0.000 0.482 371 L N 1.535 122.695 121.223 -0.106 0.000 2.079 371 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 371 L C 2.551 179.426 176.870 0.008 0.000 1.081 371 L CA 2.083 56.904 54.840 -0.033 0.000 0.752 371 L CB -0.450 41.570 42.059 -0.066 0.000 0.896 371 L HN 0.686 nan 8.230 nan 0.000 0.433 372 N N -1.084 117.605 118.700 -0.017 0.000 2.515 372 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 372 N C 0.922 176.439 175.510 0.010 0.000 1.182 372 N CA 0.963 54.013 53.050 0.000 0.000 0.879 372 N CB -0.113 38.366 38.487 -0.012 0.000 0.984 372 N HN 0.310 nan 8.380 nan 0.000 0.453 373 S N -1.702 114.009 115.700 0.018 0.000 3.009 373 S HA 0.251 4.721 4.470 -0.000 0.000 0.254 373 S C -0.188 174.443 174.600 0.051 0.000 1.004 373 S CA -0.846 57.371 58.200 0.029 0.000 1.119 373 S CB -0.455 62.760 63.200 0.025 0.000 1.075 373 S HN 0.159 nan 8.310 nan 0.000 0.618 374 L N 3.525 124.788 121.223 0.068 0.000 2.312 374 L HA 0.805 5.145 4.340 -0.000 0.000 0.281 374 L C -0.264 176.675 176.870 0.114 0.000 1.070 374 L CA 0.773 55.684 54.840 0.119 0.000 0.805 374 L CB 1.487 43.646 42.059 0.167 0.000 1.174 374 L HN 0.458 nan 8.230 nan 0.000 0.434 375 T N 1.654 116.291 114.554 0.139 0.000 2.894 375 T HA 0.788 5.138 4.350 -0.000 0.000 0.309 375 T C -0.984 173.809 174.700 0.155 0.000 1.208 375 T CA -0.435 61.678 62.100 0.022 0.000 1.016 375 T CB 1.555 70.422 68.868 -0.001 0.000 1.192 375 T HN 0.823 nan 8.240 nan 0.000 0.491 376 Y N -1.322 119.012 120.300 0.057 0.000 2.814 376 Y HA 0.768 5.318 4.550 -0.000 0.000 0.348 376 Y C -1.636 174.298 175.900 0.057 0.000 1.245 376 Y CA -1.270 56.868 58.100 0.063 0.000 1.086 376 Y CB 1.141 39.638 38.460 0.062 0.000 1.373 376 Y HN 0.823 nan 8.280 nan 0.000 0.451 377 Q N 1.411 121.362 119.800 0.252 0.000 2.290 377 Q HA 0.619 4.959 4.340 -0.000 0.000 0.269 377 Q C -1.989 174.147 176.000 0.228 0.000 1.016 377 Q CA -0.729 55.166 55.803 0.153 0.000 0.754 377 Q CB 2.126 30.917 28.738 0.089 0.000 1.247 377 Q HN 0.764 nan 8.270 nan 0.000 0.451 378 V N 6.683 126.739 119.914 0.237 0.000 2.479 378 V HA 0.057 4.177 4.120 -0.000 0.000 0.281 378 V C 1.051 177.221 176.094 0.127 0.000 1.031 378 V CA 0.401 62.821 62.300 0.200 0.000 1.038 378 V CB 0.534 32.475 31.823 0.197 0.000 0.981 378 V HN 0.901 nan 8.190 nan 0.000 0.478 379 L N 2.617 123.908 121.223 0.113 0.000 2.354 379 L HA 0.356 4.696 4.340 -0.000 0.000 0.212 379 L C 0.448 177.360 176.870 0.071 0.000 1.091 379 L CA 0.608 55.500 54.840 0.086 0.000 0.828 379 L CB 0.209 42.321 42.059 0.088 0.000 0.973 379 L HN 0.704 nan 8.230 nan 0.000 0.461 380 D N -1.474 118.971 120.400 0.074 0.000 2.706 380 D HA 0.384 5.024 4.640 -0.000 0.000 0.225 380 D C -1.457 174.869 176.300 0.044 0.000 1.241 380 D CA -0.201 53.829 54.000 0.050 0.000 0.784 380 D CB 2.516 43.343 40.800 0.045 0.000 1.521 380 D HN -0.317 nan 8.370 nan 0.000 0.461 381 V N 3.188 123.109 119.914 0.012 0.000 2.482 381 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 381 V C -0.711 175.328 176.094 -0.091 0.000 1.026 381 V CA -0.609 61.688 62.300 -0.005 0.000 0.856 381 V CB 1.511 33.348 31.823 0.022 0.000 1.001 381 V HN 0.492 nan 8.190 nan 0.000 0.424 382 Q N 4.587 124.280 119.800 -0.178 0.000 2.331 382 Q HA 0.568 4.908 4.340 -0.000 0.000 0.267 382 Q C -0.719 174.975 176.000 -0.510 0.000 1.006 382 Q CA -0.871 54.684 55.803 -0.413 0.000 0.818 382 Q CB 2.433 30.776 28.738 -0.658 0.000 1.276 382 Q HN 0.472 nan 8.270 nan 0.000 0.450 383 R N 2.942 123.176 120.500 -0.443 0.000 2.391 383 R HA 0.258 4.598 4.340 -0.000 0.000 0.310 383 R C -0.866 175.194 176.300 -0.401 0.000 1.174 383 R CA -0.172 55.722 56.100 -0.344 0.000 1.118 383 R CB -0.258 29.924 30.300 -0.196 0.000 1.134 383 R HN 0.605 nan 8.270 nan 0.000 0.524 384 Y N 2.271 122.356 120.300 -0.359 0.000 2.334 384 Y HA 0.146 4.696 4.550 -0.000 0.000 0.325 384 Y C -0.946 174.803 175.900 -0.252 0.000 1.308 384 Y CA -2.180 55.692 58.100 -0.380 0.000 1.389 384 Y CB 0.534 38.543 38.460 -0.751 0.000 1.328 384 Y HN 0.300 nan 8.280 nan 0.000 0.532 385 P HA -0.171 nan 4.420 nan 0.000 0.215 385 P C 0.741 178.053 177.300 0.021 0.000 1.153 385 P CA 1.754 64.858 63.100 0.005 0.000 0.853 385 P CB 0.211 31.919 31.700 0.013 0.000 0.788 386 L N -3.720 117.571 121.223 0.113 0.000 2.640 386 L HA 0.224 4.564 4.340 -0.000 0.000 0.230 386 L C 0.206 177.414 176.870 0.563 0.000 1.123 386 L CA -0.374 54.637 54.840 0.284 0.000 0.900 386 L CB -0.166 42.111 42.059 0.362 0.000 1.146 386 L HN 0.093 nan 8.230 nan 0.000 0.484 387 Y N -4.631 115.768 120.300 0.165 0.000 2.732 387 Y HA 0.461 5.011 4.550 -0.000 0.000 0.342 387 Y C -0.958 174.957 175.900 0.025 0.000 1.203 387 Y CA -1.297 56.851 58.100 0.080 0.000 1.092 387 Y CB 0.733 39.234 38.460 0.069 0.000 1.345 387 Y HN -0.352 nan 8.280 nan 0.000 0.458 388 T N 2.609 117.143 114.554 -0.034 0.000 2.779 388 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 388 T C -1.167 173.574 174.700 0.068 0.000 0.987 388 T CA -0.590 61.431 62.100 -0.131 0.000 0.966 388 T CB 1.271 69.977 68.868 -0.270 0.000 0.933 388 T HN 0.647 nan 8.240 nan 0.000 0.442 389 Q N 3.844 123.679 119.800 0.058 0.000 2.333 389 Q HA 0.538 4.877 4.340 -0.000 0.000 0.265 389 Q C -1.184 174.872 176.000 0.093 0.000 0.989 389 Q CA -0.598 55.299 55.803 0.156 0.000 0.842 389 Q CB 0.672 29.574 28.738 0.273 0.000 1.262 389 Q HN 0.642 nan 8.270 nan 0.000 0.451 390 I N 3.899 124.541 120.570 0.121 0.000 2.328 390 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 390 I C -0.367 175.815 176.117 0.109 0.000 1.012 390 I CA -0.536 60.832 61.300 0.112 0.000 1.195 390 I CB 1.751 39.828 38.000 0.128 0.000 1.350 390 I HN 0.551 nan 8.210 nan 0.000 0.464 391 T N 6.125 120.744 114.554 0.108 0.000 2.743 391 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 391 T C -0.373 174.398 174.700 0.118 0.000 0.945 391 T CA -0.264 61.910 62.100 0.124 0.000 1.030 391 T CB 1.595 70.536 68.868 0.123 0.000 0.912 391 T HN 0.313 nan 8.240 nan 0.000 0.483 392 V N 3.124 123.110 119.914 0.120 0.000 2.925 392 V HA 0.526 4.645 4.120 -0.000 0.000 0.311 392 V C -1.497 174.676 176.094 0.132 0.000 1.104 392 V CA -0.997 61.379 62.300 0.125 0.000 0.954 392 V CB 2.384 34.253 31.823 0.077 0.000 1.022 392 V HN 0.833 nan 8.190 nan 0.000 0.427 393 D N 4.790 125.283 120.400 0.155 0.000 2.396 393 D HA 0.317 4.957 4.640 -0.000 0.000 0.225 393 D C 0.631 177.040 176.300 0.181 0.000 1.121 393 D CA -0.303 53.787 54.000 0.150 0.000 0.853 393 D CB 1.120 41.998 40.800 0.130 0.000 1.043 393 D HN 0.610 nan 8.370 nan 0.000 0.500 394 I N 1.167 121.842 120.570 0.175 0.000 3.904 394 I HA 0.480 4.649 4.170 -0.000 0.000 0.333 394 I C 1.076 177.365 176.117 0.286 0.000 1.361 394 I CA -0.369 61.054 61.300 0.205 0.000 1.116 394 I CB -0.034 38.035 38.000 0.115 0.000 1.028 394 I HN 0.431 nan 8.210 nan 0.000 0.398 395 G N 2.054 110.992 108.800 0.230 0.000 2.601 395 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 395 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 395 G C -0.055 174.942 174.900 0.162 0.000 1.294 395 G CA 0.162 45.377 45.100 0.193 0.000 0.912 395 G HN 0.808 nan 8.290 nan 0.000 0.574 396 T N -1.986 112.537 114.554 -0.052 0.000 2.887 396 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 396 T C -3.057 171.233 174.700 -0.683 0.000 1.087 396 T CA -0.935 60.863 62.100 -0.504 0.000 1.009 396 T CB 1.951 70.637 68.868 -0.304 0.000 1.203 396 T HN 0.633 nan 8.240 nan 0.000 0.518 397 P HA 0.221 nan 4.420 nan 0.000 0.263 397 P C -0.283 176.882 177.300 -0.225 0.000 1.175 397 P CA 0.007 62.668 63.100 -0.732 0.000 0.761 397 P CB 0.345 31.562 31.700 -0.805 0.000 0.794 398 S N 0.000 115.687 115.700 -0.021 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.204 58.200 0.006 0.000 1.107 398 S CB 0.000 63.235 63.200 0.059 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517