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 1tvy_1_A DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.861 176.870 -0.015 0.000 1.165 131 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 131 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 132 T N 0.846 115.392 114.554 -0.012 0.000 2.952 132 T HA 0.775 5.125 4.350 -0.001 0.000 0.286 132 T C 0.052 174.743 174.700 -0.015 0.000 1.024 132 T CA 0.124 62.217 62.100 -0.012 0.000 1.029 132 T CB 1.539 70.402 68.868 -0.007 0.000 1.094 132 T HN 0.706 nan 8.240 nan 0.000 0.515 133 A N 2.064 124.873 122.820 -0.019 0.000 2.520 133 A HA 0.359 4.679 4.320 -0.001 0.000 0.245 133 A C 0.985 178.560 177.584 -0.015 0.000 1.072 133 A CA -0.378 51.643 52.037 -0.027 0.000 0.761 133 A CB -0.956 18.024 19.000 -0.033 0.000 1.004 133 A HN 1.037 nan 8.150 nan 0.000 0.499 134 c N 4.341 122.932 118.600 -0.014 0.000 2.702 134 c HA 0.267 4.836 4.570 -0.001 0.000 0.411 134 c C -1.005 173.093 174.090 0.013 0.000 1.286 134 c CA -0.456 55.878 56.329 0.008 0.000 1.979 134 c CB -0.738 41.788 42.510 0.027 0.000 2.728 134 c HN 0.807 nan 8.230 nan 0.000 0.652 135 P HA 0.038 nan 4.420 nan 0.000 0.271 135 P C 0.397 177.722 177.300 0.041 0.000 1.233 135 P CA 0.181 63.297 63.100 0.027 0.000 0.789 135 P CB 0.519 32.235 31.700 0.027 0.000 0.951 136 E N 0.181 120.407 120.200 0.044 0.000 2.106 136 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 136 E C 0.299 176.940 176.600 0.068 0.000 0.984 136 E CA 0.948 57.385 56.400 0.061 0.000 0.806 136 E CB 0.241 29.976 29.700 0.057 0.000 0.750 136 E HN 0.445 nan 8.360 nan 0.000 0.458 137 E N 0.895 121.126 120.200 0.052 0.000 2.165 137 E HA 0.127 4.477 4.350 -0.001 0.000 0.266 137 E C -1.378 175.232 176.600 0.016 0.000 0.889 137 E CA -0.361 56.062 56.400 0.039 0.000 0.756 137 E CB 1.791 31.521 29.700 0.051 0.000 1.131 137 E HN 0.035 nan 8.360 nan 0.000 0.411 138 S N 4.217 119.914 115.700 -0.005 0.000 2.552 138 S HA 0.066 4.536 4.470 -0.001 0.000 0.289 138 S C -1.420 173.163 174.600 -0.028 0.000 1.304 138 S CA -0.898 57.295 58.200 -0.011 0.000 1.063 138 S CB 0.578 63.761 63.200 -0.027 0.000 0.848 138 S HN 0.415 nan 8.310 nan 0.000 0.499 139 P HA 0.120 nan 4.420 nan 0.000 0.249 139 P C 0.492 177.782 177.300 -0.016 0.000 1.229 139 P CA 0.182 63.278 63.100 -0.006 0.000 0.788 139 P CB 0.091 31.795 31.700 0.007 0.000 1.072 140 L N -1.410 119.796 121.223 -0.029 0.000 2.567 140 L HA 0.129 4.468 4.340 -0.001 0.000 0.225 140 L C 0.950 177.784 176.870 -0.060 0.000 1.119 140 L CA 0.158 54.978 54.840 -0.033 0.000 0.871 140 L CB -1.070 40.974 42.059 -0.025 0.000 1.036 140 L HN -0.130 nan 8.230 nan 0.000 0.459 141 L N 0.406 121.567 121.223 -0.104 0.000 2.514 141 L HA -0.026 4.313 4.340 -0.001 0.000 0.280 141 L C 1.285 178.116 176.870 -0.064 0.000 1.223 141 L CA 0.620 55.365 54.840 -0.159 0.000 0.864 141 L CB 0.578 42.390 42.059 -0.412 0.000 1.118 141 L HN 0.103 nan 8.230 nan 0.000 0.494 142 V N -0.079 119.817 119.914 -0.031 0.000 3.528 142 V HA 0.657 4.776 4.120 -0.001 0.000 0.294 142 V C 1.075 177.211 176.094 0.071 0.000 1.404 142 V CA 0.396 62.706 62.300 0.018 0.000 1.065 142 V CB -0.360 31.459 31.823 -0.008 0.000 0.904 142 V HN 1.096 nan 8.190 nan 0.000 0.435 143 G N 1.623 110.517 108.800 0.156 0.000 2.514 143 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.265 143 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.265 143 G C -2.378 172.561 174.900 0.065 0.000 1.150 143 G CA -0.030 45.191 45.100 0.201 0.000 0.959 143 G HN 0.645 nan 8.290 nan 0.000 0.556 144 P HA 0.422 nan 4.420 nan 0.000 0.271 144 P C -0.342 176.939 177.300 -0.032 0.000 1.218 144 P CA 0.540 63.621 63.100 -0.031 0.000 0.780 144 P CB 0.650 32.321 31.700 -0.048 0.000 0.901 145 M N 1.591 121.161 119.600 -0.051 0.000 2.593 145 M HA 0.410 4.889 4.480 -0.001 0.000 0.290 145 M C -0.334 175.925 176.300 -0.068 0.000 1.244 145 M CA -1.073 54.197 55.300 -0.050 0.000 0.857 145 M CB 2.525 35.090 32.600 -0.057 0.000 1.738 145 M HN 0.151 nan 8.290 nan 0.000 0.461 146 L N 3.346 124.541 121.223 -0.045 0.000 2.281 146 L HA 0.480 4.820 4.340 -0.001 0.000 0.285 146 L C -1.385 175.417 176.870 -0.113 0.000 1.074 146 L CA -0.475 54.328 54.840 -0.061 0.000 0.817 146 L CB 0.437 42.486 42.059 -0.017 0.000 1.168 146 L HN 0.573 nan 8.230 nan 0.000 0.434 147 I N 5.462 125.877 120.570 -0.259 0.000 2.382 147 I HA 0.379 4.548 4.170 -0.001 0.000 0.286 147 I C -0.189 175.539 176.117 -0.647 0.000 1.002 147 I CA -0.348 60.607 61.300 -0.575 0.000 1.135 147 I CB 1.557 39.157 38.000 -0.667 0.000 1.288 147 I HN 0.629 nan 8.210 nan 0.000 0.448 148 E N 5.162 124.985 120.200 -0.628 0.000 2.356 148 E HA 0.527 4.876 4.350 -0.001 0.000 0.275 148 E C -1.577 174.615 176.600 -0.681 0.000 0.904 148 E CA -0.647 55.358 56.400 -0.659 0.000 0.757 148 E CB 1.867 31.431 29.700 -0.226 0.000 1.232 148 E HN 0.312 nan 8.360 nan 0.000 0.442 149 F N 1.598 121.459 119.950 -0.149 0.000 2.908 149 F HA 0.244 4.771 4.527 -0.001 0.000 0.328 149 F C 0.632 176.358 175.800 -0.123 0.000 1.211 149 F CA -0.699 57.064 58.000 -0.395 0.000 1.291 149 F CB 0.087 38.668 39.000 -0.697 0.000 0.962 149 F HN 0.421 nan 8.300 nan 0.000 0.505 150 N N 1.196 119.968 118.700 0.120 0.000 2.254 150 N HA 0.084 4.824 4.740 -0.001 0.000 0.190 150 N C 0.348 175.959 175.510 0.169 0.000 1.107 150 N CA -0.110 53.022 53.050 0.137 0.000 0.869 150 N CB -0.010 38.520 38.487 0.072 0.000 0.983 150 N HN 0.456 nan 8.380 nan 0.000 0.487 151 I N -1.147 119.549 120.570 0.210 0.000 2.441 151 I HA 0.504 4.673 4.170 -0.001 0.000 0.287 151 I C -2.399 173.816 176.117 0.163 0.000 1.049 151 I CA -2.178 59.211 61.300 0.148 0.000 1.381 151 I CB 0.925 38.974 38.000 0.083 0.000 1.409 151 I HN -0.172 nan 8.210 nan 0.000 0.523 152 P HA 0.239 nan 4.420 nan 0.000 0.278 152 P C -0.633 176.540 177.300 -0.212 0.000 1.238 152 P CA -0.207 62.853 63.100 -0.066 0.000 0.794 152 P CB 1.847 33.524 31.700 -0.039 0.000 0.955 153 V N -1.369 118.353 119.914 -0.320 0.000 2.864 153 V HA 0.625 4.744 4.120 -0.001 0.000 0.314 153 V C -0.542 175.422 176.094 -0.217 0.000 1.073 153 V CA -0.762 61.321 62.300 -0.363 0.000 0.956 153 V CB 2.277 33.787 31.823 -0.522 0.000 1.023 153 V HN 0.496 nan 8.190 nan 0.000 0.435 154 D N 2.435 122.735 120.400 -0.166 0.000 2.462 154 D HA 0.400 5.039 4.640 -0.001 0.000 0.245 154 D C 0.892 177.165 176.300 -0.045 0.000 1.122 154 D CA -0.407 53.541 54.000 -0.088 0.000 0.864 154 D CB 1.894 42.654 40.800 -0.067 0.000 1.098 154 D HN 0.625 nan 8.370 nan 0.000 0.541 155 L N 2.889 124.099 121.223 -0.022 0.000 2.187 155 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 155 L C 2.034 178.918 176.870 0.023 0.000 1.100 155 L CA 0.910 55.764 54.840 0.023 0.000 0.765 155 L CB -0.162 41.921 42.059 0.039 0.000 0.904 155 L HN 0.214 nan 8.230 nan 0.000 0.437 156 K N 0.203 120.606 120.400 0.005 0.000 2.002 156 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 156 K C 1.884 178.488 176.600 0.006 0.000 1.048 156 K CA 1.283 57.573 56.287 0.005 0.000 0.930 156 K CB -0.414 32.085 32.500 -0.002 0.000 0.714 156 K HN 0.009 nan 8.250 nan 0.000 0.438 157 L N 0.017 121.242 121.223 0.003 0.000 2.042 157 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 157 L C 2.150 179.038 176.870 0.029 0.000 1.076 157 L CA 1.303 56.149 54.840 0.010 0.000 0.749 157 L CB -0.834 41.226 42.059 0.001 0.000 0.893 157 L HN -0.034 nan 8.230 nan 0.000 0.432 158 V N -0.418 119.525 119.914 0.049 0.000 2.287 158 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 158 V C 2.562 178.668 176.094 0.021 0.000 1.053 158 V CA 2.006 64.350 62.300 0.074 0.000 1.027 158 V CB -0.603 31.294 31.823 0.123 0.000 0.646 158 V HN 0.576 nan 8.190 nan 0.000 0.447 159 E N -0.237 119.969 120.200 0.010 0.000 2.077 159 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 159 E C 2.303 178.892 176.600 -0.019 0.000 0.989 159 E CA 1.721 58.111 56.400 -0.018 0.000 0.800 159 E CB -0.093 29.604 29.700 -0.005 0.000 0.746 159 E HN 0.689 nan 8.360 nan 0.000 0.452 160 Q N 0.063 119.860 119.800 -0.006 0.000 2.050 160 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 160 Q C 1.949 177.945 176.000 -0.006 0.000 0.980 160 Q CA 1.652 57.452 55.803 -0.005 0.000 0.840 160 Q CB 0.102 28.839 28.738 -0.000 0.000 0.898 160 Q HN 0.372 nan 8.270 nan 0.000 0.424 161 Q N -0.223 119.576 119.800 -0.002 0.000 2.515 161 Q HA 0.003 4.342 4.340 -0.001 0.000 0.212 161 Q C -0.198 175.789 176.000 -0.021 0.000 0.970 161 Q CA 0.307 56.106 55.803 -0.006 0.000 0.941 161 Q CB 0.352 29.094 28.738 0.007 0.000 0.998 161 Q HN 0.253 nan 8.270 nan 0.000 0.518 162 N N 0.321 119.003 118.700 -0.030 0.000 2.664 162 N HA 0.096 4.835 4.740 -0.001 0.000 0.287 162 N C -2.259 173.232 175.510 -0.032 0.000 1.869 162 N CA -0.699 52.324 53.050 -0.044 0.000 0.832 162 N CB 1.166 39.601 38.487 -0.087 0.000 1.293 162 N HN 0.087 nan 8.380 nan 0.000 0.498 163 P HA -0.128 nan 4.420 nan 0.000 0.221 163 P C 1.043 178.352 177.300 0.015 0.000 1.145 163 P CA 0.921 64.019 63.100 -0.004 0.000 0.795 163 P CB 0.532 32.231 31.700 -0.000 0.000 0.775 164 K N -0.212 120.219 120.400 0.052 0.000 2.365 164 K HA 0.070 4.389 4.320 -0.001 0.000 0.199 164 K C 0.681 177.379 176.600 0.164 0.000 1.045 164 K CA 0.192 56.557 56.287 0.131 0.000 0.962 164 K CB -0.310 32.352 32.500 0.269 0.000 0.759 164 K HN 0.142 nan 8.250 nan 0.000 0.469 165 V N 3.153 123.117 119.914 0.082 0.000 2.427 165 V HA 0.038 4.157 4.120 -0.001 0.000 0.268 165 V C 0.321 176.398 176.094 -0.028 0.000 1.046 165 V CA -0.201 62.119 62.300 0.034 0.000 0.970 165 V CB 0.588 32.340 31.823 -0.118 0.000 1.001 165 V HN 0.108 nan 8.190 nan 0.000 0.476 166 K N 4.145 124.519 120.400 -0.043 0.000 2.087 166 K HA 0.450 4.769 4.320 -0.001 0.000 0.255 166 K C -0.048 176.513 176.600 -0.066 0.000 0.988 166 K CA -0.835 55.412 56.287 -0.066 0.000 0.915 166 K CB 0.807 33.250 32.500 -0.095 0.000 1.043 166 K HN 0.433 nan 8.250 nan 0.000 0.457 167 L N 2.007 123.190 121.223 -0.067 0.000 2.742 167 L HA -0.178 4.161 4.340 -0.001 0.000 0.297 167 L C 0.860 177.683 176.870 -0.079 0.000 1.238 167 L CA 2.359 57.157 54.840 -0.071 0.000 0.895 167 L CB -0.821 41.192 42.059 -0.076 0.000 1.166 167 L HN 1.031 nan 8.230 nan 0.000 0.494 168 G N 2.983 111.732 108.800 -0.085 0.000 2.143 168 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.249 168 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.249 168 G C 0.992 175.866 174.900 -0.043 0.000 0.981 168 G CA 0.430 45.469 45.100 -0.102 0.000 0.665 168 G HN 2.107 nan 8.290 nan 0.000 0.528 169 G N -1.112 107.709 108.800 0.034 0.000 2.273 169 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.280 169 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.280 169 G C 0.300 175.268 174.900 0.112 0.000 1.047 169 G CA 0.886 46.096 45.100 0.183 0.000 0.869 169 G HN 0.800 nan 8.290 nan 0.000 0.502 170 R N -0.919 119.558 120.500 -0.040 0.000 2.428 170 R HA 0.663 5.002 4.340 -0.001 0.000 0.294 170 R C -0.781 175.385 176.300 -0.223 0.000 1.000 170 R CA -0.744 55.266 56.100 -0.151 0.000 0.960 170 R CB 1.459 31.661 30.300 -0.164 0.000 1.076 170 R HN 0.412 nan 8.270 nan 0.000 0.475 171 Y N -0.093 119.857 120.300 -0.583 0.000 2.470 171 Y HA 0.350 4.899 4.550 -0.001 0.000 0.341 171 Y C -1.273 174.423 175.900 -0.339 0.000 1.021 171 Y CA -0.351 57.441 58.100 -0.514 0.000 1.025 171 Y CB 2.217 40.217 38.460 -0.766 0.000 1.266 171 Y HN 0.490 nan 8.280 nan 0.000 0.448 172 T N 7.711 121.615 114.554 -1.084 0.000 2.937 172 T HA 0.375 4.724 4.350 -0.001 0.000 0.297 172 T C -2.913 171.276 174.700 -0.852 0.000 0.991 172 T CA -1.406 60.275 62.100 -0.699 0.000 0.990 172 T CB 1.678 70.316 68.868 -0.384 0.000 0.991 172 T HN 0.374 nan 8.240 nan 0.000 0.440 173 P HA 0.114 nan 4.420 nan 0.000 0.265 173 P C 0.741 177.950 177.300 -0.151 0.000 1.187 173 P CA -0.083 62.914 63.100 -0.171 0.000 0.766 173 P CB 0.568 32.293 31.700 0.041 0.000 0.820 174 M N 2.260 121.813 119.600 -0.077 0.000 2.447 174 M HA -0.054 4.425 4.480 -0.001 0.000 0.266 174 M C 0.554 176.839 176.300 -0.025 0.000 1.120 174 M CA 1.412 56.677 55.300 -0.059 0.000 1.166 174 M CB 0.142 32.721 32.600 -0.035 0.000 1.349 174 M HN 0.212 nan 8.290 nan 0.000 0.463 175 D N 0.644 121.046 120.400 0.003 0.000 2.317 175 D HA 0.024 4.663 4.640 -0.001 0.000 0.211 175 D C 0.758 177.059 176.300 0.003 0.000 0.966 175 D CA 0.629 54.633 54.000 0.006 0.000 0.876 175 D CB 0.210 41.022 40.800 0.020 0.000 0.927 175 D HN 0.476 nan 8.370 nan 0.000 0.519 176 c N -1.182 117.419 118.600 0.002 0.000 3.332 176 c HA 0.575 5.144 4.570 -0.001 0.000 0.329 176 c C -0.752 173.332 174.090 -0.011 0.000 1.434 176 c CA -1.206 55.122 56.329 -0.002 0.000 1.314 176 c CB 1.227 43.743 42.510 0.009 0.000 1.664 176 c HN -0.076 nan 8.230 nan 0.000 0.457 177 I N 3.175 123.735 120.570 -0.018 0.000 2.287 177 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 177 I C 0.829 176.923 176.117 -0.039 0.000 1.069 177 I CA 0.781 62.064 61.300 -0.029 0.000 1.237 177 I CB 0.694 38.672 38.000 -0.035 0.000 1.418 177 I HN 0.884 nan 8.210 nan 0.000 0.481 178 S N 9.149 124.834 115.700 -0.024 0.000 2.548 178 S HA 0.360 4.830 4.470 -0.001 0.000 0.277 178 S C -1.116 173.408 174.600 -0.128 0.000 1.315 178 S CA -0.873 57.300 58.200 -0.045 0.000 1.050 178 S CB 0.900 64.136 63.200 0.061 0.000 0.918 178 S HN 0.500 nan 8.310 nan 0.000 0.497 179 P HA 0.140 nan 4.420 nan 0.000 0.255 179 P C -0.677 176.416 177.300 -0.345 0.000 1.248 179 P CA 0.116 63.010 63.100 -0.343 0.000 0.807 179 P CB -0.012 31.450 31.700 -0.397 0.000 1.150 180 H N 1.094 120.178 119.070 0.023 0.000 2.661 180 H HA 0.334 4.889 4.556 -0.001 0.000 0.290 180 H C -0.006 175.377 175.328 0.091 0.000 1.082 180 H CA -0.462 55.606 56.048 0.033 0.000 1.234 180 H CB 0.777 30.557 29.762 0.029 0.000 1.387 180 H HN 0.041 nan 8.280 nan 0.000 0.476 181 K N 3.104 123.602 120.400 0.164 0.000 2.244 181 K HA 0.291 4.611 4.320 -0.001 0.000 0.263 181 K C -0.373 176.402 176.600 0.292 0.000 1.103 181 K CA -0.407 56.014 56.287 0.223 0.000 0.966 181 K CB 0.967 33.483 32.500 0.027 0.000 1.429 181 K HN 0.213 nan 8.250 nan 0.000 0.434 182 V N 2.362 122.476 119.914 0.332 0.000 2.383 182 V HA 0.343 4.463 4.120 -0.001 0.000 0.275 182 V C 0.212 176.313 176.094 0.011 0.000 1.036 182 V CA -0.950 61.431 62.300 0.134 0.000 0.889 182 V CB 1.141 33.059 31.823 0.158 0.000 0.985 182 V HN 0.694 nan 8.190 nan 0.000 0.459 183 A N 6.711 129.194 122.820 -0.561 0.000 2.252 183 A HA 0.767 5.086 4.320 -0.001 0.000 0.309 183 A C -0.387 177.044 177.584 -0.254 0.000 1.285 183 A CA -0.419 51.157 52.037 -0.769 0.000 0.900 183 A CB 0.128 18.337 19.000 -1.318 0.000 1.157 183 A HN 0.816 nan 8.150 nan 0.000 0.536 184 I N 4.517 125.103 120.570 0.027 0.000 2.307 184 I HA 0.223 4.393 4.170 -0.001 0.000 0.289 184 I C -0.600 175.572 176.117 0.091 0.000 1.021 184 I CA -0.436 60.907 61.300 0.072 0.000 1.224 184 I CB 0.956 39.082 38.000 0.210 0.000 1.376 184 I HN 0.421 nan 8.210 nan 0.000 0.470 185 I N 7.769 128.351 120.570 0.020 0.000 2.331 185 I HA 0.402 4.571 4.170 -0.001 0.000 0.292 185 I C 0.052 176.226 176.117 0.094 0.000 0.998 185 I CA -0.498 60.862 61.300 0.100 0.000 1.267 185 I CB 1.159 39.263 38.000 0.173 0.000 1.386 185 I HN 0.421 nan 8.210 nan 0.000 0.476 186 I N 8.060 128.655 120.570 0.042 0.000 2.439 186 I HA 0.261 4.431 4.170 -0.001 0.000 0.283 186 I C -2.274 173.920 176.117 0.130 0.000 1.023 186 I CA -1.864 59.434 61.300 -0.004 0.000 1.100 186 I CB 2.315 40.158 38.000 -0.262 0.000 1.238 186 I HN 0.269 nan 8.210 nan 0.000 0.445 187 P HA 0.127 nan 4.420 nan 0.000 0.268 187 P C -1.074 176.499 177.300 0.456 0.000 1.204 187 P CA 0.301 63.588 63.100 0.312 0.000 0.768 187 P CB 0.883 32.781 31.700 0.329 0.000 0.842 188 F N 2.938 123.082 119.950 0.325 0.000 2.650 188 F HA 0.598 5.124 4.527 -0.001 0.000 0.310 188 F C -1.127 174.875 175.800 0.336 0.000 1.112 188 F CA -0.824 57.326 58.000 0.250 0.000 0.986 188 F CB 2.171 41.224 39.000 0.089 0.000 1.285 188 F HN 0.340 nan 8.300 nan 0.000 0.440 189 R N 4.998 125.201 120.500 -0.495 0.000 2.725 189 R HA 0.222 4.561 4.340 -0.001 0.000 0.276 189 R C -1.059 174.823 176.300 -0.697 0.000 1.189 189 R CA -0.225 55.671 56.100 -0.341 0.000 1.083 189 R CB 0.841 31.256 30.300 0.193 0.000 1.262 189 R HN 0.968 nan 8.270 nan 0.000 0.415 190 N N 2.776 121.089 118.700 -0.645 0.000 2.714 190 N HA -0.175 4.564 4.740 -0.001 0.000 0.253 190 N C -0.761 174.424 175.510 -0.542 0.000 1.024 190 N CA 0.414 53.213 53.050 -0.420 0.000 0.726 190 N CB 0.054 38.404 38.487 -0.229 0.000 0.908 190 N HN 0.562 nan 8.380 nan 0.000 0.542 191 R N 0.797 120.827 120.500 -0.783 0.000 2.688 191 R HA 0.056 4.395 4.340 -0.001 0.000 0.396 191 R C 0.912 177.245 176.300 0.055 0.000 1.081 191 R CA -0.324 55.502 56.100 -0.457 0.000 1.093 191 R CB 0.502 30.526 30.300 -0.459 0.000 1.338 191 R HN 0.370 nan 8.270 nan 0.000 0.613 192 Q N 1.224 121.110 119.800 0.142 0.000 2.096 192 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 192 Q C 1.378 177.435 176.000 0.094 0.000 0.982 192 Q CA 1.863 57.794 55.803 0.212 0.000 0.850 192 Q CB 0.328 29.147 28.738 0.136 0.000 0.901 192 Q HN 0.148 nan 8.270 nan 0.000 0.422 193 E N -0.673 119.539 120.200 0.019 0.000 2.077 193 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 193 E C 2.009 178.754 176.600 0.242 0.000 0.989 193 E CA 1.199 57.632 56.400 0.055 0.000 0.800 193 E CB -0.368 29.363 29.700 0.052 0.000 0.746 193 E HN 0.538 nan 8.360 nan 0.000 0.452 194 H N 0.736 119.902 119.070 0.159 0.000 2.321 194 H HA -0.033 4.522 4.556 -0.001 0.000 0.300 194 H C 2.273 177.762 175.328 0.267 0.000 1.087 194 H CA 0.642 56.815 56.048 0.208 0.000 1.319 194 H CB -0.712 29.087 29.762 0.061 0.000 1.379 194 H HN 0.081 nan 8.280 nan 0.000 0.501 195 L N 0.798 122.216 121.223 0.324 0.000 2.013 195 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 195 L C 2.222 179.224 176.870 0.220 0.000 1.073 195 L CA 1.684 56.638 54.840 0.190 0.000 0.753 195 L CB -0.254 41.792 42.059 -0.022 0.000 0.890 195 L HN 0.274 nan 8.230 nan 0.000 0.432 196 K N -0.770 119.710 120.400 0.134 0.000 2.015 196 K HA -0.264 4.056 4.320 -0.001 0.000 0.216 196 K C 1.964 178.651 176.600 0.146 0.000 1.052 196 K CA 2.282 58.598 56.287 0.048 0.000 0.937 196 K CB -0.546 31.871 32.500 -0.138 0.000 0.719 196 K HN 0.339 nan 8.250 nan 0.000 0.446 197 Y N -0.816 119.662 120.300 0.297 0.000 2.145 197 Y HA -0.271 4.278 4.550 -0.001 0.000 0.286 197 Y C 2.425 178.629 175.900 0.506 0.000 1.145 197 Y CA 1.229 59.592 58.100 0.437 0.000 1.148 197 Y CB -0.467 38.302 38.460 0.514 0.000 0.981 197 Y HN 0.281 nan 8.280 nan 0.000 0.507 198 W N 0.802 122.346 121.300 0.406 0.000 2.318 198 W HA -0.282 4.377 4.660 -0.001 0.000 0.313 198 W C 1.887 178.507 176.519 0.169 0.000 1.221 198 W CA 2.040 59.539 57.345 0.256 0.000 1.266 198 W CB -0.473 29.070 29.460 0.138 0.000 1.150 198 W HN -0.008 nan 8.180 nan 0.000 0.496 199 L N -1.009 120.544 121.223 0.549 0.000 2.027 199 L HA -0.255 4.085 4.340 -0.001 0.000 0.206 199 L C 2.444 179.461 176.870 0.245 0.000 1.074 199 L CA 1.682 56.773 54.840 0.419 0.000 0.745 199 L CB -1.495 40.820 42.059 0.427 0.000 0.898 199 L HN 0.088 nan 8.230 nan 0.000 0.433 200 Y N -0.029 120.325 120.300 0.090 0.000 2.114 200 Y HA -0.351 4.198 4.550 -0.001 0.000 0.282 200 Y C 2.301 178.092 175.900 -0.181 0.000 1.165 200 Y CA 1.695 59.747 58.100 -0.081 0.000 1.148 200 Y CB -0.568 37.773 38.460 -0.198 0.000 0.972 200 Y HN 0.077 nan 8.280 nan 0.000 0.504 201 Y N -1.464 118.708 120.300 -0.213 0.000 2.269 201 Y HA -0.124 4.426 4.550 -0.001 0.000 0.294 201 Y C 2.388 178.004 175.900 -0.473 0.000 1.120 201 Y CA 0.518 58.377 58.100 -0.401 0.000 1.159 201 Y CB -0.225 38.104 38.460 -0.218 0.000 1.024 201 Y HN 0.067 nan 8.280 nan 0.000 0.532 202 L N -0.474 120.453 121.223 -0.495 0.000 2.027 202 L HA -0.233 4.106 4.340 -0.001 0.000 0.206 202 L C 2.315 178.839 176.870 -0.575 0.000 1.074 202 L CA 1.838 56.200 54.840 -0.797 0.000 0.745 202 L CB -1.464 39.611 42.059 -1.640 0.000 0.898 202 L HN 0.397 nan 8.230 nan 0.000 0.433 203 H N -0.005 118.874 119.070 -0.317 0.000 2.289 203 H HA -0.141 4.415 4.556 -0.001 0.000 0.294 203 H C -0.238 174.958 175.328 -0.221 0.000 1.095 203 H CA 2.050 57.999 56.048 -0.166 0.000 1.256 203 H CB -1.596 28.160 29.762 -0.010 0.000 1.359 203 H HN 0.274 nan 8.280 nan 0.000 0.487 204 P HA -0.112 nan 4.420 nan 0.000 0.215 204 P C 1.810 178.989 177.300 -0.202 0.000 1.153 204 P CA 1.173 64.178 63.100 -0.158 0.000 0.853 204 P CB -0.145 31.442 31.700 -0.187 0.000 0.788 205 I N -1.477 118.934 120.570 -0.265 0.000 2.202 205 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 205 I C 2.214 178.142 176.117 -0.315 0.000 1.091 205 I CA 1.282 62.407 61.300 -0.292 0.000 1.368 205 I CB -0.678 37.097 38.000 -0.375 0.000 1.058 205 I HN -0.123 nan 8.210 nan 0.000 0.410 206 L N -0.011 120.956 121.223 -0.427 0.000 2.131 206 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 206 L C 2.576 179.317 176.870 -0.214 0.000 1.092 206 L CA 1.290 55.847 54.840 -0.471 0.000 0.759 206 L CB -0.576 40.858 42.059 -1.041 0.000 0.903 206 L HN 0.325 nan 8.230 nan 0.000 0.435 207 Q N -0.297 119.365 119.800 -0.231 0.000 2.049 207 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 207 Q C 2.380 178.302 176.000 -0.130 0.000 0.971 207 Q CA 1.176 56.771 55.803 -0.347 0.000 0.833 207 Q CB 0.009 28.437 28.738 -0.518 0.000 0.896 207 Q HN 0.400 nan 8.270 nan 0.000 0.434 208 R N 0.473 120.896 120.500 -0.128 0.000 2.152 208 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 208 R C 1.765 178.032 176.300 -0.056 0.000 1.117 208 R CA 1.001 57.052 56.100 -0.082 0.000 0.981 208 R CB -0.047 30.190 30.300 -0.106 0.000 0.870 208 R HN 0.407 nan 8.270 nan 0.000 0.451 209 Q N 0.567 120.329 119.800 -0.063 0.000 2.444 209 Q HA -0.028 4.312 4.340 -0.001 0.000 0.206 209 Q C -0.299 175.742 176.000 0.068 0.000 0.948 209 Q CA 0.054 55.842 55.803 -0.024 0.000 0.946 209 Q CB 0.304 29.011 28.738 -0.052 0.000 1.027 209 Q HN 0.275 nan 8.270 nan 0.000 0.513 210 Q N 0.413 120.284 119.800 0.117 0.000 2.452 210 Q HA -0.190 4.149 4.340 -0.001 0.000 0.318 210 Q C -1.046 175.116 176.000 0.270 0.000 1.386 210 Q CA 0.342 56.270 55.803 0.208 0.000 0.872 210 Q CB -1.747 27.076 28.738 0.140 0.000 1.151 210 Q HN 0.400 nan 8.270 nan 0.000 0.417 211 L N -0.268 121.170 121.223 0.359 0.000 2.334 211 L HA 0.508 4.847 4.340 -0.001 0.000 0.272 211 L C 0.297 177.469 176.870 0.503 0.000 1.020 211 L CA -1.003 54.078 54.840 0.402 0.000 0.812 211 L CB 1.208 43.474 42.059 0.345 0.000 1.264 211 L HN -0.026 nan 8.230 nan 0.000 0.439 212 D N 1.678 122.296 120.400 0.363 0.000 2.479 212 D HA 0.272 4.911 4.640 -0.001 0.000 0.218 212 D C -1.084 175.441 176.300 0.375 0.000 1.131 212 D CA -0.075 54.075 54.000 0.249 0.000 0.916 212 D CB 0.127 41.035 40.800 0.179 0.000 1.022 212 D HN 0.306 nan 8.370 nan 0.000 0.515 213 Y N 0.683 121.161 120.300 0.297 0.000 2.633 213 Y HA 0.872 5.422 4.550 -0.001 0.000 0.339 213 Y C -0.242 175.853 175.900 0.324 0.000 1.045 213 Y CA -1.446 56.848 58.100 0.324 0.000 1.098 213 Y CB 1.423 40.035 38.460 0.254 0.000 1.296 213 Y HN 0.193 nan 8.280 nan 0.000 0.494 214 G N 1.934 111.063 108.800 0.549 0.000 2.682 214 G HA2 0.588 4.548 3.960 -0.001 0.000 0.300 214 G HA3 0.588 4.548 3.960 -0.001 0.000 0.300 214 G C -1.987 173.069 174.900 0.260 0.000 1.391 214 G CA -0.942 44.369 45.100 0.352 0.000 0.990 214 G HN 0.539 nan 8.290 nan 0.000 0.501 215 I N 1.525 122.138 120.570 0.071 0.000 2.321 215 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 215 I C -1.048 174.878 176.117 -0.319 0.000 0.998 215 I CA -1.410 59.908 61.300 0.030 0.000 1.227 215 I CB 0.654 38.783 38.000 0.215 0.000 1.368 215 I HN 0.361 nan 8.210 nan 0.000 0.466 216 Y N 4.972 125.304 120.300 0.054 0.000 2.338 216 Y HA 0.415 4.964 4.550 -0.001 0.000 0.328 216 Y C 0.110 176.007 175.900 -0.004 0.000 0.965 216 Y CA -0.868 57.263 58.100 0.051 0.000 1.208 216 Y CB 1.884 40.359 38.460 0.026 0.000 1.132 216 Y HN 0.205 nan 8.280 nan 0.000 0.469 217 V N 5.808 125.785 119.914 0.104 0.000 2.348 217 V HA 0.241 4.360 4.120 -0.001 0.000 0.270 217 V C -0.090 176.057 176.094 0.089 0.000 1.037 217 V CA -0.585 61.698 62.300 -0.028 0.000 0.872 217 V CB 0.492 32.157 31.823 -0.264 0.000 1.002 217 V HN 0.504 nan 8.190 nan 0.000 0.464 218 I N 4.531 125.182 120.570 0.135 0.000 2.269 218 I HA 0.240 4.409 4.170 -0.001 0.000 0.293 218 I C 0.385 176.638 176.117 0.226 0.000 1.106 218 I CA -0.206 61.187 61.300 0.155 0.000 1.248 218 I CB 0.075 38.142 38.000 0.111 0.000 1.444 218 I HN 0.555 nan 8.210 nan 0.000 0.497 219 N N 5.442 124.290 118.700 0.248 0.000 2.411 219 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 219 N C -0.081 175.582 175.510 0.255 0.000 1.103 219 N CA -0.114 53.163 53.050 0.378 0.000 0.954 219 N CB 0.814 39.532 38.487 0.384 0.000 1.085 219 N HN 0.516 nan 8.380 nan 0.000 0.485 220 Q N 3.171 123.114 119.800 0.239 0.000 2.307 220 Q HA 0.362 4.701 4.340 -0.001 0.000 0.261 220 Q C -0.465 175.633 176.000 0.164 0.000 1.051 220 Q CA -0.719 55.166 55.803 0.136 0.000 0.911 220 Q CB 0.427 29.180 28.738 0.026 0.000 1.227 220 Q HN 0.741 nan 8.270 nan 0.000 0.418 221 A N 3.635 126.541 122.820 0.144 0.000 2.406 221 A HA 0.630 4.950 4.320 -0.001 0.000 0.243 221 A C 0.682 178.340 177.584 0.123 0.000 1.082 221 A CA 0.568 52.686 52.037 0.135 0.000 0.786 221 A CB -0.121 18.953 19.000 0.123 0.000 1.029 221 A HN 1.212 nan 8.150 nan 0.000 0.495 222 G N 0.194 109.059 108.800 0.109 0.000 2.760 222 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.246 222 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.246 222 G C -0.253 174.708 174.900 0.102 0.000 1.359 222 G CA 0.115 45.273 45.100 0.096 0.000 0.861 222 G HN 0.921 nan 8.290 nan 0.000 0.541 223 E N -0.112 120.141 120.200 0.089 0.000 2.887 223 E HA 0.316 4.666 4.350 -0.001 0.000 0.206 223 E C 0.527 177.183 176.600 0.094 0.000 0.983 223 E CA 0.199 56.653 56.400 0.090 0.000 1.141 223 E CB 0.736 30.475 29.700 0.064 0.000 1.061 223 E HN 0.434 nan 8.360 nan 0.000 0.468 224 S N 0.872 116.635 115.700 0.105 0.000 2.671 224 S HA 0.335 4.805 4.470 -0.001 0.000 0.272 224 S C 0.478 175.181 174.600 0.172 0.000 1.174 224 S CA -0.677 57.580 58.200 0.095 0.000 1.004 224 S CB 0.675 63.906 63.200 0.052 0.000 1.077 224 S HN 0.172 nan 8.310 nan 0.000 0.553 225 M N 1.782 121.491 119.600 0.182 0.000 2.261 225 M HA 0.136 4.615 4.480 -0.001 0.000 0.350 225 M C -0.538 176.024 176.300 0.436 0.000 1.343 225 M CA 0.075 55.559 55.300 0.308 0.000 1.003 225 M CB -0.521 32.272 32.600 0.322 0.000 1.848 225 M HN 0.475 nan 8.290 nan 0.000 0.456 226 F N 4.125 124.223 119.950 0.246 0.000 2.518 226 F HA 0.155 4.682 4.527 -0.002 0.000 0.359 226 F C 0.446 176.343 175.800 0.162 0.000 1.118 226 F CA 0.486 58.598 58.000 0.187 0.000 1.287 226 F CB 0.246 39.322 39.000 0.127 0.000 1.132 226 F HN 0.665 nan 8.300 nan 0.000 0.587 227 N N 4.797 123.163 118.700 -0.557 0.000 2.690 227 N HA 0.177 4.917 4.740 -0.001 0.000 0.255 227 N C 0.919 176.130 175.510 -0.498 0.000 1.195 227 N CA -0.518 52.240 53.050 -0.486 0.000 0.790 227 N CB 0.416 38.398 38.487 -0.843 0.000 1.216 227 N HN 0.742 nan 8.380 nan 0.000 0.528 228 R N 2.227 122.616 120.500 -0.184 0.000 2.097 228 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 228 R C 1.726 177.982 176.300 -0.073 0.000 1.135 228 R CA 2.254 58.356 56.100 0.004 0.000 0.934 228 R CB -0.233 30.175 30.300 0.180 0.000 0.846 228 R HN 0.568 nan 8.270 nan 0.000 0.431 229 A N 1.152 123.898 122.820 -0.123 0.000 1.908 229 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 229 A C 2.144 179.697 177.584 -0.051 0.000 1.181 229 A CA 1.857 53.837 52.037 -0.094 0.000 0.627 229 A CB -0.549 18.351 19.000 -0.167 0.000 0.818 229 A HN 0.461 nan 8.150 nan 0.000 0.445 230 K N -0.967 119.330 120.400 -0.173 0.000 2.057 230 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 230 K C 1.741 178.256 176.600 -0.142 0.000 1.049 230 K CA 1.274 57.456 56.287 -0.176 0.000 0.931 230 K CB -0.235 32.079 32.500 -0.310 0.000 0.714 230 K HN 0.281 nan 8.250 nan 0.000 0.440 231 L N 1.309 122.436 121.223 -0.161 0.000 2.083 231 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 231 L C 2.075 178.941 176.870 -0.006 0.000 1.083 231 L CA 1.493 56.269 54.840 -0.108 0.000 0.752 231 L CB -0.812 41.181 42.059 -0.111 0.000 0.899 231 L HN 0.270 nan 8.230 nan 0.000 0.433 232 L N -0.991 120.274 121.223 0.070 0.000 2.083 232 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 232 L C 2.282 179.229 176.870 0.129 0.000 1.083 232 L CA 0.817 55.776 54.840 0.199 0.000 0.752 232 L CB -0.590 41.625 42.059 0.259 0.000 0.899 232 L HN 0.322 nan 8.230 nan 0.000 0.433 233 N N -0.024 118.707 118.700 0.053 0.000 2.084 233 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 233 N C 1.930 177.429 175.510 -0.018 0.000 1.030 233 N CA 1.161 54.239 53.050 0.046 0.000 0.849 233 N CB -0.506 37.989 38.487 0.013 0.000 1.012 233 N HN 0.043 nan 8.380 nan 0.000 0.423 234 V N 0.914 120.719 119.914 -0.183 0.000 2.282 234 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 234 V C 2.398 178.381 176.094 -0.186 0.000 1.057 234 V CA 2.113 64.162 62.300 -0.418 0.000 1.032 234 V CB -1.310 30.170 31.823 -0.571 0.000 0.645 234 V HN 0.381 nan 8.190 nan 0.000 0.447 235 G N -0.860 107.901 108.800 -0.065 0.000 2.476 235 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.218 235 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.218 235 G C 1.549 176.379 174.900 -0.117 0.000 1.164 235 G CA 1.186 46.266 45.100 -0.033 0.000 0.768 235 G HN 0.502 nan 8.290 nan 0.000 0.560 236 F N 1.605 121.380 119.950 -0.292 0.000 2.069 236 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 236 F C 2.708 178.292 175.800 -0.361 0.000 1.113 236 F CA 2.138 59.769 58.000 -0.615 0.000 1.214 236 F CB -0.115 38.307 39.000 -0.963 0.000 0.978 236 F HN 0.031 nan 8.300 nan 0.000 0.474 237 K N -0.149 120.171 120.400 -0.134 0.000 2.025 237 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 237 K C 1.993 178.527 176.600 -0.111 0.000 1.049 237 K CA 1.519 57.742 56.287 -0.108 0.000 0.933 237 K CB -0.324 32.258 32.500 0.137 0.000 0.714 237 K HN 0.269 nan 8.250 nan 0.000 0.438 238 E N 0.604 120.760 120.200 -0.074 0.000 2.150 238 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 238 E C 1.963 178.474 176.600 -0.148 0.000 0.985 238 E CA 0.957 57.334 56.400 -0.037 0.000 0.814 238 E CB -0.139 29.571 29.700 0.017 0.000 0.752 238 E HN 0.287 nan 8.360 nan 0.000 0.466 239 A N 1.132 123.730 122.820 -0.370 0.000 1.930 239 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 239 A C 2.331 179.896 177.584 -0.031 0.000 1.175 239 A CA 0.836 52.526 52.037 -0.578 0.000 0.627 239 A CB -0.658 17.813 19.000 -0.883 0.000 0.815 239 A HN 0.184 nan 8.150 nan 0.000 0.443 240 L N -0.695 120.491 121.223 -0.062 0.000 2.265 240 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 240 L C 2.287 179.179 176.870 0.036 0.000 1.117 240 L CA 1.244 56.095 54.840 0.018 0.000 0.782 240 L CB -0.286 41.663 42.059 -0.183 0.000 0.914 240 L HN 0.378 nan 8.230 nan 0.000 0.441 241 K N -0.471 119.946 120.400 0.029 0.000 2.288 241 K HA -0.116 4.203 4.320 -0.001 0.000 0.201 241 K C 1.209 177.863 176.600 0.090 0.000 1.048 241 K CA 0.942 57.260 56.287 0.051 0.000 0.956 241 K CB 0.021 32.554 32.500 0.054 0.000 0.746 241 K HN 0.230 nan 8.250 nan 0.000 0.461 242 D N -1.170 119.323 120.400 0.154 0.000 2.216 242 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 242 D C -0.336 176.086 176.300 0.205 0.000 0.960 242 D CA 0.953 55.077 54.000 0.207 0.000 0.861 242 D CB 0.306 41.326 40.800 0.368 0.000 0.985 242 D HN -0.001 nan 8.370 nan 0.000 0.493 243 Y N 0.088 120.347 120.300 -0.069 0.000 2.677 243 Y HA 0.110 4.660 4.550 -0.001 0.000 0.334 243 Y C -1.309 174.396 175.900 -0.326 0.000 1.196 243 Y CA -1.588 56.323 58.100 -0.315 0.000 1.059 243 Y CB 1.096 39.142 38.460 -0.690 0.000 1.315 243 Y HN -0.175 nan 8.280 nan 0.000 0.455 244 D N 2.387 122.330 120.400 -0.762 0.000 2.885 244 D HA 0.032 4.671 4.640 -0.001 0.000 0.234 244 D C -0.512 175.474 176.300 -0.523 0.000 1.129 244 D CA 0.075 53.754 54.000 -0.536 0.000 0.991 244 D CB -0.936 39.584 40.800 -0.466 0.000 1.137 244 D HN 0.330 nan 8.370 nan 0.000 0.459 245 Y N 1.659 121.808 120.300 -0.253 0.000 2.683 245 Y HA -0.063 4.486 4.550 -0.001 0.000 0.340 245 Y C 1.756 177.517 175.900 -0.230 0.000 1.245 245 Y CA -0.015 57.929 58.100 -0.260 0.000 1.485 245 Y CB 0.458 38.670 38.460 -0.413 0.000 1.328 245 Y HN 0.224 nan 8.280 nan 0.000 0.603 246 N N -0.230 118.439 118.700 -0.051 0.000 2.159 246 N HA 0.140 4.879 4.740 -0.001 0.000 0.217 246 N C -1.005 174.520 175.510 0.025 0.000 1.223 246 N CA -0.202 52.866 53.050 0.030 0.000 0.896 246 N CB 0.489 38.992 38.487 0.027 0.000 1.064 246 N HN 0.393 nan 8.380 nan 0.000 0.518 247 c N 0.371 118.844 118.600 -0.211 0.000 2.686 247 c HA 0.746 5.316 4.570 -0.001 0.000 0.318 247 c C -1.982 171.734 174.090 -0.623 0.000 1.160 247 c CA -0.980 55.245 56.329 -0.172 0.000 1.396 247 c CB -0.206 42.291 42.510 -0.023 0.000 1.924 247 c HN 0.251 nan 8.230 nan 0.000 0.471 248 F N 4.605 124.506 119.950 -0.082 0.000 2.507 248 F HA 0.574 5.101 4.527 -0.001 0.000 0.328 248 F C 0.072 175.566 175.800 -0.509 0.000 1.136 248 F CA -0.690 57.078 58.000 -0.387 0.000 0.930 248 F CB 1.962 40.616 39.000 -0.577 0.000 1.166 248 F HN 0.326 nan 8.300 nan 0.000 0.436 249 V N 4.527 124.229 119.914 -0.353 0.000 2.370 249 V HA 0.351 4.470 4.120 -0.001 0.000 0.283 249 V C -0.611 175.290 176.094 -0.322 0.000 1.023 249 V CA -0.786 61.376 62.300 -0.230 0.000 0.857 249 V CB 0.964 32.757 31.823 -0.050 0.000 0.985 249 V HN 0.469 nan 8.190 nan 0.000 0.443 250 F N 3.356 123.392 119.950 0.143 0.000 2.385 250 F HA 0.606 5.133 4.527 -0.001 0.000 0.360 250 F C 0.557 176.407 175.800 0.082 0.000 1.122 250 F CA -0.120 57.969 58.000 0.148 0.000 1.090 250 F CB 1.769 40.915 39.000 0.242 0.000 1.150 250 F HN 0.436 nan 8.300 nan 0.000 0.472 251 S N 2.457 118.297 115.700 0.232 0.000 2.538 251 S HA 0.402 4.871 4.470 -0.001 0.000 0.288 251 S C -0.960 173.734 174.600 0.157 0.000 1.108 251 S CA -0.974 57.349 58.200 0.205 0.000 0.971 251 S CB 0.867 64.271 63.200 0.340 0.000 1.041 251 S HN 0.477 nan 8.310 nan 0.000 0.483 252 D N 2.440 122.945 120.400 0.174 0.000 2.382 252 D HA 0.035 4.675 4.640 -0.001 0.000 0.240 252 D C 1.273 177.651 176.300 0.131 0.000 1.146 252 D CA -0.075 54.018 54.000 0.156 0.000 0.897 252 D CB 1.300 42.214 40.800 0.190 0.000 1.197 252 D HN 0.309 nan 8.370 nan 0.000 0.432 253 V N 1.343 121.302 119.914 0.074 0.000 3.141 253 V HA -0.167 3.953 4.120 -0.001 0.000 0.265 253 V C 0.586 176.794 176.094 0.189 0.000 1.126 253 V CA 1.525 63.840 62.300 0.026 0.000 1.141 253 V CB -0.381 31.514 31.823 0.120 0.000 0.743 253 V HN 0.519 nan 8.190 nan 0.000 0.492 254 D N -1.288 119.192 120.400 0.134 0.000 2.538 254 D HA 0.200 4.839 4.640 -0.001 0.000 0.231 254 D C -0.324 175.981 176.300 0.008 0.000 1.229 254 D CA -0.270 53.686 54.000 -0.074 0.000 0.828 254 D CB 0.190 40.768 40.800 -0.370 0.000 1.035 254 D HN 0.258 nan 8.370 nan 0.000 0.495 255 L N 1.411 122.782 121.223 0.247 0.000 2.349 255 L HA 0.457 4.796 4.340 -0.001 0.000 0.278 255 L C -0.974 176.040 176.870 0.241 0.000 0.996 255 L CA -1.023 53.964 54.840 0.244 0.000 0.825 255 L CB 1.625 43.846 42.059 0.270 0.000 1.243 255 L HN 0.060 nan 8.230 nan 0.000 0.412 256 I N 5.920 126.575 120.570 0.142 0.000 2.406 256 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 256 I C -2.228 173.877 176.117 -0.020 0.000 0.999 256 I CA -2.302 59.001 61.300 0.003 0.000 1.124 256 I CB 1.868 39.840 38.000 -0.046 0.000 1.289 256 I HN 0.323 nan 8.210 nan 0.000 0.441 257 P HA 0.261 nan 4.420 nan 0.000 0.275 257 P C 0.104 177.341 177.300 -0.104 0.000 1.227 257 P CA -0.302 62.782 63.100 -0.025 0.000 0.781 257 P CB 1.163 32.868 31.700 0.007 0.000 0.906 258 M N 0.737 120.292 119.600 -0.076 0.000 2.495 258 M HA 0.102 4.581 4.480 -0.001 0.000 0.237 258 M C 0.634 176.884 176.300 -0.084 0.000 1.131 258 M CA 0.570 55.809 55.300 -0.103 0.000 1.032 258 M CB -0.063 32.484 32.600 -0.088 0.000 1.513 258 M HN 0.321 nan 8.290 nan 0.000 0.488 259 N N 0.970 119.636 118.700 -0.058 0.000 2.500 259 N HA 0.059 4.798 4.740 -0.001 0.000 0.291 259 N C -0.790 174.725 175.510 0.008 0.000 1.092 259 N CA -0.123 52.918 53.050 -0.016 0.000 0.890 259 N CB 1.245 39.724 38.487 -0.013 0.000 1.466 259 N HN 0.063 nan 8.380 nan 0.000 0.507 260 D N 1.340 121.734 120.400 -0.010 0.000 2.392 260 D HA -0.096 4.543 4.640 -0.001 0.000 0.228 260 D C 0.662 176.938 176.300 -0.041 0.000 1.003 260 D CA 0.990 54.952 54.000 -0.063 0.000 0.917 260 D CB -0.151 40.578 40.800 -0.119 0.000 0.890 260 D HN 0.552 nan 8.370 nan 0.000 0.532 261 H N -0.652 118.406 119.070 -0.021 0.000 2.548 261 H HA 0.121 4.677 4.556 -0.001 0.000 0.268 261 H C 0.323 175.672 175.328 0.035 0.000 0.975 261 H CA 0.382 56.434 56.048 0.007 0.000 1.195 261 H CB -0.045 29.715 29.762 -0.003 0.000 1.397 261 H HN 0.006 nan 8.280 nan 0.000 0.572 262 N N 1.489 120.271 118.700 0.136 0.000 2.968 262 N HA -0.031 4.709 4.740 -0.001 0.000 0.271 262 N C -0.884 174.753 175.510 0.212 0.000 1.174 262 N CA -0.074 53.056 53.050 0.133 0.000 1.096 262 N CB -0.219 38.331 38.487 0.106 0.000 1.403 262 N HN 0.056 nan 8.380 nan 0.000 0.522 263 T N 3.060 117.740 114.554 0.210 0.000 2.829 263 T HA -0.049 4.301 4.350 -0.001 0.000 0.293 263 T C 0.305 175.194 174.700 0.314 0.000 0.970 263 T CA 0.248 62.481 62.100 0.222 0.000 1.168 263 T CB 0.031 68.996 68.868 0.161 0.000 0.911 263 T HN 0.216 nan 8.240 nan 0.000 0.535 264 Y N 4.906 125.202 120.300 -0.007 0.000 2.724 264 Y HA 0.225 4.775 4.550 -0.001 0.000 0.354 264 Y C 1.270 177.160 175.900 -0.017 0.000 1.270 264 Y CA -0.833 57.267 58.100 -0.001 0.000 1.902 264 Y CB -0.752 37.676 38.460 -0.053 0.000 1.981 264 Y HN 0.594 nan 8.280 nan 0.000 0.428 265 R N -1.394 119.152 120.500 0.078 0.000 2.906 265 R HA 0.800 5.139 4.340 -0.001 0.000 0.258 265 R C -1.331 174.957 176.300 -0.020 0.000 1.156 265 R CA -0.771 55.265 56.100 -0.107 0.000 0.996 265 R CB 0.541 30.517 30.300 -0.540 0.000 1.259 265 R HN 0.162 nan 8.270 nan 0.000 0.462 266 c N 0.245 118.766 118.600 -0.131 0.000 2.351 266 c HA 0.727 5.296 4.570 -0.001 0.000 0.359 266 c C -0.635 173.332 174.090 -0.206 0.000 1.193 266 c CA -0.271 56.087 56.329 0.047 0.000 2.270 266 c CB 0.134 42.709 42.510 0.108 0.000 2.369 266 c HN 0.564 nan 8.230 nan 0.000 0.553 267 F N -0.215 119.785 119.950 0.085 0.000 2.764 267 F HA 0.338 4.865 4.527 -0.001 0.000 0.347 267 F C 1.504 177.362 175.800 0.095 0.000 1.151 267 F CA -0.660 57.390 58.000 0.082 0.000 1.021 267 F CB 0.474 39.516 39.000 0.070 0.000 1.438 267 F HN 0.476 nan 8.300 nan 0.000 0.516 268 S N -0.629 115.240 115.700 0.281 0.000 2.420 268 S HA -0.102 4.368 4.470 -0.001 0.000 0.237 268 S C 0.293 174.995 174.600 0.170 0.000 1.023 268 S CA 1.080 59.389 58.200 0.182 0.000 0.991 268 S CB -0.292 62.999 63.200 0.152 0.000 0.792 268 S HN 0.352 nan 8.310 nan 0.000 0.488 269 Q N -0.506 119.418 119.800 0.207 0.000 2.451 269 Q HA 0.436 4.775 4.340 -0.001 0.000 0.281 269 Q C -3.019 173.107 176.000 0.210 0.000 1.099 269 Q CA -2.595 53.304 55.803 0.160 0.000 0.806 269 Q CB 1.100 29.904 28.738 0.109 0.000 1.419 269 Q HN -0.056 nan 8.270 nan 0.000 0.427 270 P HA -0.022 nan 4.420 nan 0.000 0.263 270 P C -0.538 176.957 177.300 0.324 0.000 1.175 270 P CA 0.357 63.629 63.100 0.286 0.000 0.761 270 P CB 0.457 32.275 31.700 0.197 0.000 0.794 271 R N 2.560 123.274 120.500 0.355 0.000 2.295 271 R HA 0.264 4.604 4.340 -0.001 0.000 0.324 271 R C -0.649 175.747 176.300 0.161 0.000 0.968 271 R CA -0.390 55.835 56.100 0.208 0.000 0.837 271 R CB 0.176 30.575 30.300 0.165 0.000 1.133 271 R HN 0.528 nan 8.270 nan 0.000 0.450 272 H N 5.908 124.980 119.070 0.004 0.000 2.594 272 H HA 0.224 4.780 4.556 -0.000 0.000 0.304 272 H C 0.435 175.659 175.328 -0.174 0.000 1.068 272 H CA -0.260 55.669 56.048 -0.198 0.000 1.308 272 H CB 0.911 30.644 29.762 -0.048 0.000 1.409 272 H HN 0.677 nan 8.280 nan 0.000 0.460 273 I N 2.948 123.271 120.570 -0.412 0.000 2.628 273 I HA -0.127 4.042 4.170 -0.001 0.000 0.255 273 I C 1.215 177.109 176.117 -0.372 0.000 1.119 273 I CA 0.432 61.510 61.300 -0.370 0.000 1.448 273 I CB 0.132 37.888 38.000 -0.407 0.000 1.133 273 I HN 0.469 nan 8.210 nan 0.000 0.438 274 S N 1.599 117.025 115.700 -0.456 0.000 3.812 274 S HA 0.153 4.622 4.470 -0.001 0.000 0.195 274 S C 1.167 175.590 174.600 -0.294 0.000 1.460 274 S CA -0.423 57.632 58.200 -0.241 0.000 1.052 274 S CB -0.221 62.940 63.200 -0.066 0.000 1.385 274 S HN 0.289 nan 8.310 nan 0.000 0.490 275 V N -1.367 118.365 119.914 -0.303 0.000 2.667 275 V HA 0.389 4.508 4.120 -0.001 0.000 0.252 275 V C 0.952 177.072 176.094 0.043 0.000 1.065 275 V CA 0.985 63.203 62.300 -0.136 0.000 1.083 275 V CB -0.790 30.974 31.823 -0.098 0.000 0.692 275 V HN 0.826 nan 8.190 nan 0.000 0.468 276 A N 0.911 123.766 122.820 0.058 0.000 2.842 276 A HA 0.761 5.081 4.320 -0.001 0.000 0.339 276 A C -0.209 177.555 177.584 0.300 0.000 1.177 276 A CA -0.514 51.623 52.037 0.166 0.000 0.797 276 A CB 0.024 19.054 19.000 0.051 0.000 1.094 276 A HN 0.465 nan 8.150 nan 0.000 0.474 277 M N 1.688 121.464 119.600 0.292 0.000 2.185 277 M HA 0.155 4.635 4.480 -0.001 0.000 0.357 277 M C 0.998 177.395 176.300 0.161 0.000 1.260 277 M CA -0.472 54.968 55.300 0.233 0.000 1.124 277 M CB 1.051 33.748 32.600 0.161 0.000 1.600 277 M HN 0.734 nan 8.290 nan 0.000 0.467 278 D N 2.758 123.211 120.400 0.088 0.000 2.218 278 D HA -0.234 4.405 4.640 -0.001 0.000 0.204 278 D C 1.261 177.419 176.300 -0.237 0.000 0.976 278 D CA 1.554 55.407 54.000 -0.245 0.000 0.853 278 D CB -0.394 40.307 40.800 -0.165 0.000 0.939 278 D HN 0.701 nan 8.370 nan 0.000 0.481 279 K N -0.267 120.000 120.400 -0.222 0.000 2.362 279 K HA -0.072 4.248 4.320 -0.001 0.000 0.200 279 K C 0.892 177.237 176.600 -0.425 0.000 1.046 279 K CA 0.743 56.803 56.287 -0.379 0.000 0.952 279 K CB -0.490 31.651 32.500 -0.598 0.000 0.753 279 K HN 0.232 nan 8.250 nan 0.000 0.466 280 F N 0.963 120.842 119.950 -0.119 0.000 2.735 280 F HA 0.310 4.837 4.527 -0.000 0.000 0.304 280 F C 0.781 176.511 175.800 -0.116 0.000 1.119 280 F CA -0.398 57.531 58.000 -0.118 0.000 1.280 280 F CB 1.281 40.201 39.000 -0.134 0.000 0.994 280 F HN 0.221 nan 8.300 nan 0.000 0.520 281 G N 0.409 109.167 108.800 -0.069 0.000 2.305 281 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.287 281 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.287 281 G C 0.474 175.322 174.900 -0.088 0.000 1.036 281 G CA 0.537 45.512 45.100 -0.208 0.000 0.887 281 G HN 0.645 nan 8.290 nan 0.000 0.505 282 F N -2.363 117.619 119.950 0.054 0.000 2.871 282 F HA -0.276 4.251 4.527 -0.001 0.000 0.326 282 F C 1.181 176.999 175.800 0.030 0.000 0.675 282 F CA 0.549 58.570 58.000 0.036 0.000 1.188 282 F CB -1.641 37.366 39.000 0.013 0.000 1.567 282 F HN 0.415 nan 8.300 nan 0.000 0.325 283 S N 0.751 116.564 115.700 0.188 0.000 2.651 283 S HA 0.673 5.142 4.470 -0.001 0.000 0.291 283 S C -0.066 174.540 174.600 0.010 0.000 1.141 283 S CA -0.694 57.554 58.200 0.081 0.000 1.027 283 S CB 2.158 65.375 63.200 0.029 0.000 1.043 283 S HN 0.185 nan 8.310 nan 0.000 0.530 284 L N 3.942 125.135 121.223 -0.049 0.000 2.319 284 L HA 0.254 4.593 4.340 -0.001 0.000 0.280 284 L C -1.016 175.651 176.870 -0.338 0.000 1.099 284 L CA -1.708 53.043 54.840 -0.148 0.000 0.828 284 L CB 1.085 43.103 42.059 -0.067 0.000 1.150 284 L HN 0.551 nan 8.230 nan 0.000 0.442 285 P HA -0.157 nan 4.420 nan 0.000 0.218 285 P C -0.854 176.295 177.300 -0.253 0.000 1.148 285 P CA 1.492 64.154 63.100 -0.730 0.000 0.822 285 P CB 0.032 30.913 31.700 -1.365 0.000 0.784 286 Y N -7.147 112.988 120.300 -0.275 0.000 2.620 286 Y HA 0.345 4.895 4.550 0.000 0.000 0.331 286 Y C 0.735 176.559 175.900 -0.127 0.000 1.173 286 Y CA -1.121 56.877 58.100 -0.170 0.000 1.076 286 Y CB 0.192 38.553 38.460 -0.164 0.000 1.336 286 Y HN -0.346 nan 8.280 nan 0.000 0.459 287 V N 1.428 121.352 119.914 0.017 0.000 2.688 287 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 287 V C 0.938 176.951 176.094 -0.135 0.000 1.084 287 V CA 2.554 64.830 62.300 -0.041 0.000 1.103 287 V CB -0.369 31.453 31.823 -0.003 0.000 0.688 287 V HN 0.930 nan 8.190 nan 0.000 0.480 288 Q N -1.232 118.460 119.800 -0.181 0.000 2.246 288 Q HA 0.179 4.519 4.340 -0.001 0.000 0.202 288 Q C 0.056 175.653 176.000 -0.671 0.000 0.883 288 Q CA -0.225 55.151 55.803 -0.712 0.000 0.952 288 Q CB 0.043 28.231 28.738 -0.917 0.000 1.078 288 Q HN 0.753 nan 8.270 nan 0.000 0.493 289 Y N 0.122 119.933 120.300 -0.815 0.000 2.544 289 Y HA 0.038 4.587 4.550 -0.002 0.000 0.330 289 Y C -0.090 175.409 175.900 -0.669 0.000 1.136 289 Y CA -0.172 57.398 58.100 -0.884 0.000 1.417 289 Y CB 0.188 38.006 38.460 -1.069 0.000 1.229 289 Y HN 0.140 nan 8.280 nan 0.000 0.532 290 F N 4.854 124.116 119.950 -1.145 0.000 2.791 290 F HA 0.464 4.990 4.527 -0.000 0.000 0.316 290 F C 0.702 176.002 175.800 -0.833 0.000 1.134 290 F CA -0.463 56.922 58.000 -1.026 0.000 1.222 290 F CB -0.060 38.664 39.000 -0.461 0.000 1.034 290 F HN 0.594 nan 8.300 nan 0.000 0.516 291 G N -0.417 107.578 108.800 -1.343 0.000 2.547 291 G HA2 0.464 4.423 3.960 -0.001 0.000 0.291 291 G HA3 0.464 4.423 3.960 -0.001 0.000 0.291 291 G C 0.714 175.451 174.900 -0.271 0.000 1.211 291 G CA 0.197 44.839 45.100 -0.764 0.000 0.950 291 G HN 0.796 nan 8.290 nan 0.000 0.504 292 G N -1.655 107.106 108.800 -0.065 0.000 3.675 292 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.275 292 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.275 292 G C -0.098 174.816 174.900 0.023 0.000 1.648 292 G CA 0.486 45.621 45.100 0.058 0.000 1.093 292 G HN 1.674 nan 8.290 nan 0.000 0.617 293 V N 1.730 121.613 119.914 -0.051 0.000 2.638 293 V HA 0.776 4.896 4.120 -0.001 0.000 0.306 293 V C 0.160 176.128 176.094 -0.211 0.000 1.052 293 V CA 0.323 62.568 62.300 -0.091 0.000 0.885 293 V CB 1.551 33.301 31.823 -0.120 0.000 0.999 293 V HN 1.762 nan 8.190 nan 0.000 0.424 294 S N 2.730 118.343 115.700 -0.144 0.000 2.638 294 S HA 0.988 5.457 4.470 -0.001 0.000 0.274 294 S C -0.835 173.825 174.600 0.100 0.000 1.157 294 S CA -0.367 57.732 58.200 -0.169 0.000 0.826 294 S CB 2.354 65.226 63.200 -0.546 0.000 1.139 294 S HN 1.722 nan 8.310 nan 0.000 0.474 295 A N 0.629 123.568 122.820 0.198 0.000 2.488 295 A HA 0.811 5.130 4.320 -0.001 0.000 0.298 295 A C -1.752 176.087 177.584 0.425 0.000 1.044 295 A CA -0.575 51.630 52.037 0.279 0.000 0.693 295 A CB 1.078 20.170 19.000 0.154 0.000 1.272 295 A HN 0.769 nan 8.150 nan 0.000 0.402 296 L N 1.430 122.954 121.223 0.502 0.000 2.401 296 L HA 0.631 4.970 4.340 -0.001 0.000 0.266 296 L C 0.770 177.905 176.870 0.443 0.000 0.991 296 L CA -0.198 54.944 54.840 0.504 0.000 0.818 296 L CB 2.346 44.793 42.059 0.646 0.000 1.321 296 L HN 0.869 nan 8.230 nan 0.000 0.413 297 S N 0.835 116.752 115.700 0.362 0.000 2.614 297 S HA 0.256 4.726 4.470 -0.001 0.000 0.265 297 S C 1.075 175.942 174.600 0.447 0.000 1.303 297 S CA -0.322 58.078 58.200 0.333 0.000 1.000 297 S CB 0.959 64.300 63.200 0.235 0.000 0.935 297 S HN 0.703 nan 8.310 nan 0.000 0.551 298 K N 0.231 120.928 120.400 0.494 0.000 2.059 298 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 298 K C 2.059 178.895 176.600 0.393 0.000 1.050 298 K CA 1.790 58.426 56.287 0.582 0.000 0.927 298 K CB -0.238 32.563 32.500 0.502 0.000 0.714 298 K HN 0.581 nan 8.250 nan 0.000 0.447 299 Q N 0.528 120.492 119.800 0.274 0.000 2.119 299 Q HA -0.153 4.186 4.340 -0.001 0.000 0.201 299 Q C 2.118 178.215 176.000 0.162 0.000 0.972 299 Q CA 1.517 57.434 55.803 0.190 0.000 0.847 299 Q CB -0.144 28.678 28.738 0.140 0.000 0.903 299 Q HN 0.506 nan 8.270 nan 0.000 0.433 300 Q N -0.555 119.361 119.800 0.193 0.000 2.050 300 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 300 Q C 1.871 177.949 176.000 0.131 0.000 0.980 300 Q CA 1.281 57.179 55.803 0.158 0.000 0.840 300 Q CB -0.263 28.598 28.738 0.206 0.000 0.898 300 Q HN 0.259 nan 8.270 nan 0.000 0.424 301 F N 1.150 121.107 119.950 0.012 0.000 2.095 301 F HA -0.226 4.300 4.527 -0.000 0.000 0.298 301 F C 1.787 177.423 175.800 -0.273 0.000 1.104 301 F CA 1.373 59.254 58.000 -0.197 0.000 1.232 301 F CB -0.134 38.630 39.000 -0.394 0.000 0.987 301 F HN -0.018 nan 8.300 nan 0.000 0.475 302 L N -0.142 121.065 121.223 -0.027 0.000 2.083 302 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 302 L C 2.656 179.460 176.870 -0.110 0.000 1.083 302 L CA 1.516 56.310 54.840 -0.076 0.000 0.752 302 L CB -1.033 41.076 42.059 0.084 0.000 0.899 302 L HN 0.317 nan 8.230 nan 0.000 0.433 303 S N 0.526 116.190 115.700 -0.061 0.000 2.447 303 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 303 S C 1.598 176.141 174.600 -0.095 0.000 1.006 303 S CA 0.961 59.130 58.200 -0.053 0.000 0.957 303 S CB -0.617 62.575 63.200 -0.012 0.000 0.773 303 S HN 0.642 nan 8.310 nan 0.000 0.507 304 I N -2.084 118.384 120.570 -0.170 0.000 3.941 304 I HA 0.441 4.610 4.170 -0.001 0.000 0.335 304 I C 0.420 176.392 176.117 -0.242 0.000 1.402 304 I CA -0.150 61.044 61.300 -0.176 0.000 1.112 304 I CB -0.644 37.251 38.000 -0.175 0.000 1.043 304 I HN 0.170 nan 8.210 nan 0.000 0.395 305 N N 2.380 120.914 118.700 -0.276 0.000 2.735 305 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 305 N C 0.587 175.811 175.510 -0.478 0.000 1.083 305 N CA 1.051 53.932 53.050 -0.282 0.000 0.703 305 N CB -1.218 37.174 38.487 -0.158 0.000 1.005 305 N HN 1.047 nan 8.380 nan 0.000 0.550 306 G N -1.649 106.587 108.800 -0.939 0.000 2.569 306 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.259 306 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.259 306 G C -0.183 174.245 174.900 -0.786 0.000 1.263 306 G CA 0.121 44.208 45.100 -1.688 0.000 0.928 306 G HN 0.388 nan 8.290 nan 0.000 0.572 307 F N 2.474 122.055 119.950 -0.615 0.000 2.450 307 F HA 0.634 5.160 4.527 -0.001 0.000 0.328 307 F C -1.197 174.467 175.800 -0.227 0.000 1.068 307 F CA -2.298 55.486 58.000 -0.359 0.000 1.007 307 F CB 0.839 39.661 39.000 -0.296 0.000 1.251 307 F HN 0.363 nan 8.300 nan 0.000 0.492 308 P HA 0.146 nan 4.420 nan 0.000 0.274 308 P C -0.466 176.855 177.300 0.034 0.000 1.231 308 P CA -0.141 62.996 63.100 0.062 0.000 0.790 308 P CB 1.214 33.026 31.700 0.186 0.000 0.951 309 N N 1.098 119.806 118.700 0.012 0.000 2.220 309 N HA 0.020 4.759 4.740 -0.001 0.000 0.195 309 N C 0.339 175.753 175.510 -0.160 0.000 1.123 309 N CA 0.186 53.187 53.050 -0.082 0.000 0.874 309 N CB -0.029 38.443 38.487 -0.025 0.000 0.995 309 N HN 0.381 nan 8.380 nan 0.000 0.498 310 N N 0.484 119.164 118.700 -0.033 0.000 2.322 310 N HA 0.029 4.769 4.740 -0.001 0.000 0.216 310 N C -0.892 174.490 175.510 -0.212 0.000 1.144 310 N CA 0.085 53.098 53.050 -0.062 0.000 0.830 310 N CB -0.082 38.398 38.487 -0.011 0.000 1.034 310 N HN 0.212 nan 8.380 nan 0.000 0.484 311 Y N -0.208 119.904 120.300 -0.313 0.000 2.491 311 Y HA 0.274 4.823 4.550 -0.002 0.000 0.334 311 Y C -0.424 175.283 175.900 -0.321 0.000 0.969 311 Y CA -1.018 56.959 58.100 -0.205 0.000 1.241 311 Y CB 0.126 38.483 38.460 -0.171 0.000 1.105 311 Y HN -0.037 nan 8.280 nan 0.000 0.503 312 W N 2.580 123.934 121.300 0.089 0.000 2.433 312 W HA 0.608 5.267 4.660 -0.002 0.000 0.315 312 W C 0.538 177.136 176.519 0.133 0.000 1.087 312 W CA -0.144 57.256 57.345 0.093 0.000 1.205 312 W CB 1.445 30.936 29.460 0.052 0.000 1.288 312 W HN 0.850 nan 8.180 nan 0.000 0.504 313 G N 1.873 110.904 108.800 0.385 0.000 2.728 313 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.294 313 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.294 313 G C -1.388 173.724 174.900 0.354 0.000 1.342 313 G CA -1.081 44.234 45.100 0.358 0.000 0.866 313 G HN 0.721 nan 8.290 nan 0.000 0.534 314 W N 1.294 122.687 121.300 0.154 0.000 2.216 314 W HA 0.528 5.187 4.660 -0.002 0.000 0.326 314 W C 0.861 177.432 176.519 0.086 0.000 1.319 314 W CA 1.981 59.398 57.345 0.121 0.000 1.213 314 W CB 0.615 30.136 29.460 0.102 0.000 1.171 314 W HN 2.369 nan 8.180 nan 0.000 0.557 315 G N 2.884 111.311 108.800 -0.623 0.000 2.690 315 G HA2 0.350 4.309 3.960 -0.001 0.000 0.686 315 G HA3 0.350 4.309 3.960 -0.001 0.000 0.686 315 G C 0.595 175.284 174.900 -0.352 0.000 1.277 315 G CA 0.038 44.673 45.100 -0.776 0.000 0.799 315 G HN 2.061 nan 8.290 nan 0.000 0.613 316 G N 0.004 108.585 108.800 -0.364 0.000 2.412 316 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.252 316 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.252 316 G C 1.496 176.095 174.900 -0.502 0.000 1.038 316 G CA 1.684 46.627 45.100 -0.262 0.000 0.628 316 G HN 2.302 nan 8.290 nan 0.000 0.531 317 E N 2.093 121.907 120.200 -0.643 0.000 2.118 317 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 317 E C 1.830 178.043 176.600 -0.644 0.000 0.992 317 E CA 2.131 57.968 56.400 -0.940 0.000 0.804 317 E CB -0.731 28.605 29.700 -0.606 0.000 0.741 317 E HN 0.607 nan 8.360 nan 0.000 0.458 318 D N 1.181 121.306 120.400 -0.458 0.000 2.178 318 D HA -0.180 4.459 4.640 -0.001 0.000 0.202 318 D C 1.260 177.408 176.300 -0.252 0.000 0.974 318 D CA 1.015 54.805 54.000 -0.350 0.000 0.841 318 D CB -0.491 40.107 40.800 -0.338 0.000 0.953 318 D HN 0.165 nan 8.370 nan 0.000 0.478 319 D N 0.711 120.972 120.400 -0.230 0.000 2.183 319 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 319 D C 1.590 177.808 176.300 -0.137 0.000 0.969 319 D CA 0.919 54.849 54.000 -0.118 0.000 0.842 319 D CB -0.245 40.513 40.800 -0.071 0.000 0.957 319 D HN 0.350 nan 8.370 nan 0.000 0.484 320 D N 0.552 120.792 120.400 -0.266 0.000 2.097 320 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 320 D C 2.204 178.367 176.300 -0.228 0.000 0.984 320 D CA 0.726 54.593 54.000 -0.221 0.000 0.826 320 D CB 0.017 40.572 40.800 -0.408 0.000 0.973 320 D HN 0.066 nan 8.370 nan 0.000 0.460 321 I N -0.241 120.128 120.570 -0.335 0.000 2.208 321 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 321 I C 2.016 177.896 176.117 -0.395 0.000 1.097 321 I CA 0.978 62.056 61.300 -0.369 0.000 1.363 321 I CB -0.415 37.247 38.000 -0.562 0.000 1.051 321 I HN 0.206 nan 8.210 nan 0.000 0.413 322 Y N 2.337 122.339 120.300 -0.496 0.000 2.145 322 Y HA -0.299 4.249 4.550 -0.002 0.000 0.286 322 Y C 2.415 178.048 175.900 -0.446 0.000 1.145 322 Y CA 1.825 59.579 58.100 -0.576 0.000 1.148 322 Y CB -0.332 37.877 38.460 -0.420 0.000 0.981 322 Y HN 0.184 nan 8.280 nan 0.000 0.507 323 N N 0.452 118.994 118.700 -0.263 0.000 2.149 323 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 323 N C 1.844 177.040 175.510 -0.522 0.000 1.019 323 N CA 1.707 54.481 53.050 -0.460 0.000 0.857 323 N CB -0.393 37.933 38.487 -0.268 0.000 0.997 323 N HN 0.455 nan 8.380 nan 0.000 0.426 324 R N 0.450 120.797 120.500 -0.256 0.000 2.081 324 R HA 0.026 4.366 4.340 -0.001 0.000 0.235 324 R C 2.267 178.454 176.300 -0.188 0.000 1.131 324 R CA 0.748 56.790 56.100 -0.096 0.000 0.960 324 R CB -0.423 29.824 30.300 -0.089 0.000 0.856 324 R HN 0.232 nan 8.270 nan 0.000 0.436 325 L N 0.182 121.187 121.223 -0.364 0.000 2.046 325 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 325 L C 2.698 179.351 176.870 -0.361 0.000 1.077 325 L CA 1.350 55.968 54.840 -0.370 0.000 0.747 325 L CB -0.632 41.099 42.059 -0.547 0.000 0.896 325 L HN 0.240 nan 8.230 nan 0.000 0.432 326 A N -0.381 122.116 122.820 -0.538 0.000 1.930 326 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 326 A C 2.130 179.583 177.584 -0.217 0.000 1.175 326 A CA 1.158 52.926 52.037 -0.449 0.000 0.627 326 A CB -0.781 17.851 19.000 -0.613 0.000 0.815 326 A HN 0.357 nan 8.150 nan 0.000 0.443 327 F N -0.764 119.085 119.950 -0.168 0.000 2.293 327 F HA -0.074 4.451 4.527 -0.003 0.000 0.300 327 F C 2.321 178.063 175.800 -0.097 0.000 1.086 327 F CA 0.345 58.278 58.000 -0.111 0.000 1.375 327 F CB 0.159 39.100 39.000 -0.098 0.000 1.045 327 F HN 0.053 nan 8.300 nan 0.000 0.516 328 R N 0.518 121.056 120.500 0.064 0.000 2.320 328 R HA 0.131 4.471 4.340 -0.001 0.000 0.211 328 R C 1.202 177.496 176.300 -0.010 0.000 0.931 328 R CA 0.635 56.742 56.100 0.011 0.000 1.071 328 R CB -0.571 29.715 30.300 -0.023 0.000 1.025 328 R HN 0.333 nan 8.270 nan 0.000 0.495 329 G N 1.293 110.080 108.800 -0.020 0.000 2.176 329 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.252 329 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.252 329 G C 0.189 175.060 174.900 -0.048 0.000 1.024 329 G CA 0.446 45.529 45.100 -0.029 0.000 0.755 329 G HN 0.223 nan 8.290 nan 0.000 0.507 330 M N -0.156 119.391 119.600 -0.089 0.000 2.649 330 M HA 0.663 5.142 4.480 -0.001 0.000 0.294 330 M C 0.443 176.666 176.300 -0.129 0.000 1.206 330 M CA -0.508 54.742 55.300 -0.085 0.000 0.928 330 M CB 1.919 34.470 32.600 -0.082 0.000 1.571 330 M HN 0.120 nan 8.290 nan 0.000 0.501 331 S N -0.128 115.521 115.700 -0.084 0.000 2.671 331 S HA 0.660 5.129 4.470 -0.001 0.000 0.299 331 S C -1.119 173.457 174.600 -0.041 0.000 1.116 331 S CA -0.858 57.296 58.200 -0.075 0.000 0.912 331 S CB 2.193 65.383 63.200 -0.016 0.000 1.130 331 S HN 0.435 nan 8.310 nan 0.000 0.501 332 V N 2.045 121.965 119.914 0.011 0.000 2.370 332 V HA 0.533 4.652 4.120 -0.001 0.000 0.283 332 V C 0.214 176.374 176.094 0.110 0.000 1.023 332 V CA -0.460 61.904 62.300 0.108 0.000 0.857 332 V CB 1.375 33.325 31.823 0.212 0.000 0.985 332 V HN 0.849 nan 8.190 nan 0.000 0.443 333 S N 6.471 122.231 115.700 0.100 0.000 2.554 333 S HA 0.727 5.196 4.470 -0.001 0.000 0.278 333 S C -0.351 174.227 174.600 -0.037 0.000 1.242 333 S CA -0.634 57.569 58.200 0.004 0.000 1.051 333 S CB 0.604 63.775 63.200 -0.050 0.000 0.986 333 S HN 0.752 nan 8.310 nan 0.000 0.502 334 R N 2.660 123.110 120.500 -0.084 0.000 2.698 334 R HA 0.521 4.860 4.340 -0.001 0.000 0.275 334 R C -2.683 173.528 176.300 -0.148 0.000 1.001 334 R CA -1.748 54.293 56.100 -0.098 0.000 0.896 334 R CB 1.789 32.093 30.300 0.008 0.000 1.218 334 R HN 0.543 nan 8.270 nan 0.000 0.462 335 P HA 0.066 nan 4.420 nan 0.000 0.278 335 P C -1.011 176.241 177.300 -0.079 0.000 1.266 335 P CA -0.583 62.442 63.100 -0.125 0.000 0.807 335 P CB 0.622 32.257 31.700 -0.109 0.000 1.094 336 N N -0.596 118.067 118.700 -0.062 0.000 2.444 336 N HA 0.067 4.807 4.740 -0.001 0.000 0.255 336 N C 1.040 176.511 175.510 -0.066 0.000 1.255 336 N CA -0.428 52.589 53.050 -0.054 0.000 0.933 336 N CB 0.617 39.074 38.487 -0.049 0.000 1.143 336 N HN 0.353 nan 8.380 nan 0.000 0.453 337 A N 1.405 124.190 122.820 -0.058 0.000 2.131 337 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 337 A C 1.911 179.413 177.584 -0.137 0.000 1.158 337 A CA 0.986 52.981 52.037 -0.071 0.000 0.665 337 A CB -0.503 18.474 19.000 -0.038 0.000 0.795 337 A HN 0.547 nan 8.150 nan 0.000 0.460 338 V N 0.335 120.170 119.914 -0.132 0.000 2.283 338 V HA -0.163 3.957 4.120 -0.001 0.000 0.239 338 V C 2.351 178.341 176.094 -0.174 0.000 1.035 338 V CA 1.670 63.865 62.300 -0.175 0.000 1.018 338 V CB -0.636 31.105 31.823 -0.136 0.000 0.658 338 V HN 0.758 nan 8.190 nan 0.000 0.459 339 I N -0.378 120.118 120.570 -0.122 0.000 3.001 339 I HA 0.118 4.288 4.170 -0.001 0.000 0.268 339 I C 1.821 177.897 176.117 -0.068 0.000 1.267 339 I CA 1.452 62.700 61.300 -0.087 0.000 1.472 339 I CB -0.683 37.288 38.000 -0.048 0.000 1.089 339 I HN 0.221 nan 8.210 nan 0.000 0.468 340 G N 1.459 110.206 108.800 -0.090 0.000 3.141 340 G HA2 0.118 4.077 3.960 -0.001 0.000 0.218 340 G HA3 0.118 4.077 3.960 -0.001 0.000 0.218 340 G C 0.482 175.334 174.900 -0.080 0.000 1.170 340 G CA -0.440 44.614 45.100 -0.077 0.000 0.769 340 G HN 0.265 nan 8.290 nan 0.000 0.546 341 K N 1.138 121.451 120.400 -0.145 0.000 2.401 341 K HA 0.337 4.656 4.320 -0.001 0.000 0.278 341 K C 0.024 176.608 176.600 -0.027 0.000 1.018 341 K CA 0.418 56.599 56.287 -0.178 0.000 0.981 341 K CB 0.820 33.042 32.500 -0.465 0.000 0.933 341 K HN 0.234 nan 8.250 nan 0.000 0.477 342 T N 1.160 115.773 114.554 0.097 0.000 2.894 342 T HA 0.372 4.721 4.350 -0.001 0.000 0.309 342 T C -0.983 173.820 174.700 0.173 0.000 1.208 342 T CA -1.097 61.068 62.100 0.108 0.000 1.016 342 T CB 1.363 70.292 68.868 0.101 0.000 1.192 342 T HN 0.516 nan 8.240 nan 0.000 0.491 343 R N 2.129 122.719 120.500 0.149 0.000 2.460 343 R HA 0.377 4.716 4.340 -0.001 0.000 0.303 343 R C -0.355 176.081 176.300 0.228 0.000 0.968 343 R CA -0.900 55.322 56.100 0.203 0.000 0.889 343 R CB 1.159 31.578 30.300 0.198 0.000 1.123 343 R HN 0.711 nan 8.270 nan 0.000 0.455 344 H N 3.977 123.075 119.070 0.048 0.000 2.458 344 H HA 0.271 4.826 4.556 -0.001 0.000 0.330 344 H C -0.376 174.832 175.328 -0.200 0.000 1.111 344 H CA -0.663 55.341 56.048 -0.073 0.000 1.245 344 H CB 1.021 30.718 29.762 -0.110 0.000 1.456 344 H HN 0.481 nan 8.280 nan 0.000 0.488 345 I N 5.998 126.006 120.570 -0.937 0.000 2.421 345 I HA 0.081 4.251 4.170 -0.001 0.000 0.291 345 I C 0.760 176.426 176.117 -0.752 0.000 1.089 345 I CA -0.080 60.576 61.300 -1.074 0.000 1.354 345 I CB 0.249 37.410 38.000 -1.399 0.000 1.413 345 I HN 0.412 nan 8.210 nan 0.000 0.513 346 R N 5.456 125.734 120.500 -0.370 0.000 2.538 346 R HA 0.139 4.478 4.340 -0.001 0.000 0.282 346 R C -0.507 175.719 176.300 -0.123 0.000 1.009 346 R CA 0.313 56.282 56.100 -0.218 0.000 1.063 346 R CB 0.125 30.367 30.300 -0.095 0.000 0.945 346 R HN 0.668 nan 8.270 nan 0.000 0.414 347 H N -1.691 117.347 119.070 -0.054 0.000 3.017 347 H HA 0.388 4.943 4.556 -0.001 0.000 0.346 347 H C -1.025 174.310 175.328 0.011 0.000 1.286 347 H CA -1.100 54.955 56.048 0.011 0.000 1.120 347 H CB 0.684 30.504 29.762 0.097 0.000 1.860 347 H HN 0.500 nan 8.280 nan 0.000 0.542 348 S N 0.434 116.250 115.700 0.192 0.000 2.681 348 S HA 0.459 4.929 4.470 -0.001 0.000 0.270 348 S C 0.418 175.134 174.600 0.192 0.000 1.209 348 S CA -1.069 57.192 58.200 0.102 0.000 0.988 348 S CB 1.487 64.712 63.200 0.043 0.000 1.006 348 S HN 0.817 nan 8.310 nan 0.000 0.558 349 R N 0.532 121.067 120.500 0.059 0.000 2.738 349 R HA 0.221 4.560 4.340 -0.001 0.000 0.268 349 R C -0.890 175.411 176.300 0.001 0.000 1.062 349 R CA 0.277 56.391 56.100 0.023 0.000 1.158 349 R CB -0.050 30.206 30.300 -0.074 0.000 1.046 349 R HN 0.696 nan 8.270 nan 0.000 0.493 350 D N 2.518 122.900 120.400 -0.030 0.000 2.193 350 D HA 0.153 4.792 4.640 -0.001 0.000 0.244 350 D C -0.356 175.931 176.300 -0.022 0.000 1.064 350 D CA -0.466 53.499 54.000 -0.060 0.000 0.845 350 D CB 1.350 42.066 40.800 -0.139 0.000 1.148 350 D HN 0.248 nan 8.370 nan 0.000 0.464 351 K N 1.697 122.089 120.400 -0.014 0.000 2.414 351 K HA -0.050 4.269 4.320 -0.001 0.000 0.272 351 K C 0.487 177.114 176.600 0.045 0.000 0.993 351 K CA 0.178 56.474 56.287 0.014 0.000 0.964 351 K CB 0.544 33.050 32.500 0.011 0.000 0.925 351 K HN 0.371 nan 8.250 nan 0.000 0.487 352 K N 0.883 121.329 120.400 0.077 0.000 3.391 352 K HA -0.205 4.115 4.320 -0.001 0.000 0.307 352 K C -0.284 176.435 176.600 0.199 0.000 1.304 352 K CA 0.881 57.246 56.287 0.131 0.000 0.904 352 K CB -1.615 30.967 32.500 0.137 0.000 1.293 352 K HN 0.715 nan 8.250 nan 0.000 0.470 353 N N 0.964 119.764 118.700 0.166 0.000 2.622 353 N HA 0.091 4.830 4.740 -0.001 0.000 0.293 353 N C -0.996 174.637 175.510 0.206 0.000 1.788 353 N CA -0.158 53.034 53.050 0.236 0.000 0.860 353 N CB 0.656 39.252 38.487 0.183 0.000 1.388 353 N HN 0.081 nan 8.380 nan 0.000 0.496 354 E N 0.416 120.714 120.200 0.164 0.000 2.392 354 E HA 0.286 4.635 4.350 -0.001 0.000 0.259 354 E C -2.283 174.442 176.600 0.208 0.000 1.108 354 E CA -1.522 54.947 56.400 0.115 0.000 0.916 354 E CB 0.226 29.977 29.700 0.086 0.000 0.989 354 E HN 0.218 nan 8.360 nan 0.000 0.432 355 P HA -0.108 nan 4.420 nan 0.000 0.261 355 P C -0.735 176.726 177.300 0.268 0.000 1.173 355 P CA 0.297 63.599 63.100 0.337 0.000 0.760 355 P CB 0.277 32.105 31.700 0.214 0.000 0.783 356 N N 5.995 124.855 118.700 0.268 0.000 2.402 356 N HA 0.067 4.807 4.740 -0.001 0.000 0.252 356 N C -1.309 174.252 175.510 0.086 0.000 1.118 356 N CA -2.284 50.866 53.050 0.167 0.000 0.945 356 N CB 0.165 38.748 38.487 0.159 0.000 1.147 356 N HN 0.229 nan 8.380 nan 0.000 0.495 357 P HA -0.171 nan 4.420 nan 0.000 0.221 357 P C 0.256 177.644 177.300 0.146 0.000 1.145 357 P CA 1.338 64.542 63.100 0.174 0.000 0.795 357 P CB 0.402 32.200 31.700 0.164 0.000 0.775 358 Q N -0.247 119.592 119.800 0.065 0.000 2.425 358 Q HA 0.001 4.341 4.340 -0.001 0.000 0.204 358 Q C 2.401 178.385 176.000 -0.027 0.000 0.933 358 Q CA 0.130 55.958 55.803 0.042 0.000 0.939 358 Q CB -0.322 28.418 28.738 0.003 0.000 1.044 358 Q HN 0.419 nan 8.270 nan 0.000 0.513 359 R N 0.413 120.827 120.500 -0.142 0.000 2.105 359 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 359 R C 1.447 177.661 176.300 -0.143 0.000 1.135 359 R CA 1.636 57.644 56.100 -0.154 0.000 0.967 359 R CB -0.841 29.317 30.300 -0.237 0.000 0.861 359 R HN 0.142 nan 8.270 nan 0.000 0.442 360 F N 2.834 122.856 119.950 0.119 0.000 2.069 360 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 360 F C 2.583 178.441 175.800 0.097 0.000 1.113 360 F CA 1.869 59.923 58.000 0.090 0.000 1.214 360 F CB -0.557 38.485 39.000 0.069 0.000 0.978 360 F HN 0.254 nan 8.300 nan 0.000 0.474 361 D N 0.238 120.813 120.400 0.293 0.000 2.323 361 D HA -0.090 4.549 4.640 -0.001 0.000 0.209 361 D C 1.984 178.457 176.300 0.289 0.000 0.973 361 D CA 0.469 54.632 54.000 0.271 0.000 0.874 361 D CB -0.340 40.616 40.800 0.261 0.000 0.930 361 D HN 0.281 nan 8.370 nan 0.000 0.521 362 R N 0.593 121.191 120.500 0.162 0.000 2.066 362 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 362 R C 2.716 179.156 176.300 0.233 0.000 1.131 362 R CA 1.609 57.770 56.100 0.102 0.000 0.955 362 R CB -0.410 29.767 30.300 -0.205 0.000 0.851 362 R HN 0.388 nan 8.270 nan 0.000 0.432 363 I N -2.230 118.489 120.570 0.249 0.000 2.493 363 I HA -0.030 4.139 4.170 -0.001 0.000 0.254 363 I C 2.030 178.222 176.117 0.125 0.000 1.160 363 I CA 1.455 62.876 61.300 0.202 0.000 1.445 363 I CB -0.369 37.701 38.000 0.117 0.000 1.086 363 I HN -0.064 nan 8.210 nan 0.000 0.433 364 A N 0.434 123.306 122.820 0.087 0.000 2.209 364 A HA -0.079 4.241 4.320 -0.001 0.000 0.212 364 A C 1.189 178.584 177.584 -0.316 0.000 1.158 364 A CA 1.009 52.994 52.037 -0.086 0.000 0.742 364 A CB -1.008 17.918 19.000 -0.122 0.000 0.790 364 A HN 0.714 nan 8.150 nan 0.000 0.472 365 H N -1.991 117.147 119.070 0.113 0.000 2.567 365 H HA 0.175 4.730 4.556 -0.001 0.000 0.267 365 H C 1.417 176.807 175.328 0.103 0.000 1.148 365 H CA 0.484 56.585 56.048 0.087 0.000 1.031 365 H CB 0.325 30.116 29.762 0.049 0.000 1.691 365 H HN 0.288 nan 8.280 nan 0.000 0.588 366 T N 0.033 114.725 114.554 0.230 0.000 2.759 366 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 366 T C 2.066 176.872 174.700 0.176 0.000 1.042 366 T CA 1.217 63.468 62.100 0.252 0.000 1.140 366 T CB 0.142 69.197 68.868 0.311 0.000 0.864 366 T HN 0.381 nan 8.240 nan 0.000 0.455 367 K N 0.718 121.161 120.400 0.072 0.000 2.044 367 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 367 K C 1.970 178.430 176.600 -0.234 0.000 1.049 367 K CA 1.716 57.704 56.287 -0.498 0.000 0.927 367 K CB -0.048 32.017 32.500 -0.726 0.000 0.713 367 K HN 0.236 nan 8.250 nan 0.000 0.443 368 E N -0.901 119.256 120.200 -0.072 0.000 2.299 368 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 368 E C 1.628 178.222 176.600 -0.009 0.000 0.998 368 E CA 1.339 57.719 56.400 -0.034 0.000 0.851 368 E CB 0.239 29.953 29.700 0.022 0.000 0.795 368 E HN 0.541 nan 8.360 nan 0.000 0.492 369 T N -2.100 112.469 114.554 0.025 0.000 3.014 369 T HA 0.043 4.393 4.350 -0.001 0.000 0.250 369 T C 1.842 176.555 174.700 0.022 0.000 1.060 369 T CA 0.295 62.412 62.100 0.029 0.000 1.040 369 T CB -0.219 68.683 68.868 0.056 0.000 0.971 369 T HN 0.216 nan 8.240 nan 0.000 0.497 370 M N 0.681 120.294 119.600 0.021 0.000 2.279 370 M HA 0.149 4.628 4.480 -0.001 0.000 0.264 370 M C 1.930 178.215 176.300 -0.026 0.000 1.062 370 M CA 1.388 56.692 55.300 0.006 0.000 1.099 370 M CB -0.932 31.680 32.600 0.020 0.000 1.394 370 M HN 0.117 nan 8.290 nan 0.000 0.426 371 L N -0.056 121.147 121.223 -0.033 0.000 2.093 371 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 371 L C 2.234 179.088 176.870 -0.028 0.000 1.085 371 L CA 1.114 55.931 54.840 -0.038 0.000 0.755 371 L CB -0.392 41.643 42.059 -0.041 0.000 0.904 371 L HN 0.417 nan 8.230 nan 0.000 0.435 372 S N -2.047 113.643 115.700 -0.017 0.000 2.502 372 S HA -0.004 4.466 4.470 -0.001 0.000 0.215 372 S C 0.271 174.872 174.600 0.001 0.000 1.009 372 S CA -0.157 58.038 58.200 -0.007 0.000 0.908 372 S CB 0.197 63.395 63.200 -0.004 0.000 0.801 372 S HN 0.270 nan 8.310 nan 0.000 0.505 373 D N 0.785 121.187 120.400 0.003 0.000 2.427 373 D HA 0.591 5.230 4.640 -0.001 0.000 0.226 373 D C 0.200 176.497 176.300 -0.005 0.000 1.076 373 D CA 0.111 54.120 54.000 0.014 0.000 0.849 373 D CB 0.567 41.388 40.800 0.035 0.000 1.052 373 D HN 0.279 nan 8.370 nan 0.000 0.515 374 G N 2.153 110.943 108.800 -0.017 0.000 2.399 374 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.256 374 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.256 374 G C 0.228 175.097 174.900 -0.052 0.000 1.236 374 G CA -0.224 44.839 45.100 -0.062 0.000 0.914 374 G HN 0.423 nan 8.290 nan 0.000 0.482 375 L N 1.528 122.683 121.223 -0.113 0.000 2.021 375 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 375 L C 2.685 179.565 176.870 0.018 0.000 1.074 375 L CA 3.349 58.161 54.840 -0.046 0.000 0.760 375 L CB -0.875 41.118 42.059 -0.111 0.000 0.889 375 L HN 0.754 nan 8.230 nan 0.000 0.433 376 N N -1.267 117.429 118.700 -0.006 0.000 2.453 376 N HA -0.131 4.609 4.740 -0.001 0.000 0.183 376 N C 1.314 176.842 175.510 0.029 0.000 1.041 376 N CA 1.299 54.359 53.050 0.016 0.000 0.900 376 N CB -0.772 37.714 38.487 -0.001 0.000 0.961 376 N HN 0.573 nan 8.380 nan 0.000 0.443 377 S N -1.332 114.387 115.700 0.031 0.000 2.629 377 S HA 0.248 4.718 4.470 -0.001 0.000 0.236 377 S C 0.217 174.861 174.600 0.072 0.000 1.010 377 S CA -0.861 57.366 58.200 0.045 0.000 0.981 377 S CB -0.438 62.783 63.200 0.035 0.000 0.919 377 S HN 0.197 nan 8.310 nan 0.000 0.514 378 L N 4.099 125.377 121.223 0.092 0.000 2.410 378 L HA 0.518 4.857 4.340 -0.001 0.000 0.273 378 L C -0.187 176.808 176.870 0.208 0.000 1.144 378 L CA 0.956 55.886 54.840 0.150 0.000 0.863 378 L CB 0.540 42.700 42.059 0.167 0.000 1.140 378 L HN 0.440 nan 8.230 nan 0.000 0.463 379 T N 2.602 117.297 114.554 0.234 0.000 2.912 379 T HA 0.774 5.123 4.350 -0.001 0.000 0.299 379 T C -0.818 174.071 174.700 0.315 0.000 1.052 379 T CA -0.501 61.711 62.100 0.187 0.000 0.996 379 T CB 1.498 70.426 68.868 0.099 0.000 1.070 379 T HN 0.743 nan 8.240 nan 0.000 0.465 380 Y N -0.440 119.896 120.300 0.060 0.000 2.774 380 Y HA 0.739 5.289 4.550 -0.001 0.000 0.346 380 Y C -1.991 173.943 175.900 0.057 0.000 1.222 380 Y CA -1.683 56.455 58.100 0.064 0.000 1.088 380 Y CB 1.329 39.826 38.460 0.061 0.000 1.354 380 Y HN 0.674 nan 8.280 nan 0.000 0.455 381 M N 3.027 122.711 119.600 0.141 0.000 2.093 381 M HA 0.411 4.890 4.480 -0.001 0.000 0.297 381 M C -1.588 174.808 176.300 0.159 0.000 0.938 381 M CA -0.821 54.508 55.300 0.047 0.000 0.920 381 M CB 1.781 34.410 32.600 0.048 0.000 1.517 381 M HN 0.659 nan 8.290 nan 0.000 0.427 382 V N 5.963 125.963 119.914 0.144 0.000 2.470 382 V HA 0.115 4.234 4.120 -0.001 0.000 0.276 382 V C 1.353 177.513 176.094 0.109 0.000 1.040 382 V CA 0.179 62.586 62.300 0.177 0.000 1.008 382 V CB 0.759 32.691 31.823 0.183 0.000 0.990 382 V HN 0.824 nan 8.190 nan 0.000 0.477 383 L N 3.281 124.571 121.223 0.111 0.000 2.298 383 L HA 0.353 4.692 4.340 -0.001 0.000 0.209 383 L C 0.912 177.826 176.870 0.073 0.000 1.084 383 L CA 0.669 55.559 54.840 0.084 0.000 0.816 383 L CB 0.238 42.350 42.059 0.089 0.000 0.967 383 L HN 0.774 nan 8.230 nan 0.000 0.460 384 E N -0.352 119.898 120.200 0.084 0.000 2.378 384 E HA 0.396 4.745 4.350 -0.001 0.000 0.283 384 E C -1.840 174.800 176.600 0.068 0.000 0.979 384 E CA -0.463 55.977 56.400 0.065 0.000 0.795 384 E CB 2.553 32.291 29.700 0.063 0.000 1.221 384 E HN -0.240 nan 8.360 nan 0.000 0.428 385 V N 3.531 123.468 119.914 0.039 0.000 2.487 385 V HA 0.417 4.536 4.120 -0.001 0.000 0.298 385 V C -0.840 175.225 176.094 -0.048 0.000 1.028 385 V CA -0.599 61.718 62.300 0.027 0.000 0.860 385 V CB 1.660 33.511 31.823 0.045 0.000 0.991 385 V HN 0.647 nan 8.190 nan 0.000 0.427 386 Q N 4.464 124.196 119.800 -0.114 0.000 2.337 386 Q HA 0.605 4.945 4.340 -0.001 0.000 0.270 386 Q C -1.060 174.670 176.000 -0.449 0.000 1.043 386 Q CA -0.952 54.659 55.803 -0.320 0.000 0.794 386 Q CB 2.869 31.336 28.738 -0.451 0.000 1.281 386 Q HN 0.460 nan 8.270 nan 0.000 0.446 387 R N 2.388 122.616 120.500 -0.454 0.000 2.215 387 R HA 0.361 4.700 4.340 -0.001 0.000 0.336 387 R C -1.028 174.952 176.300 -0.532 0.000 0.996 387 R CA -0.271 55.597 56.100 -0.386 0.000 0.847 387 R CB 0.361 30.532 30.300 -0.214 0.000 1.127 387 R HN 0.610 nan 8.270 nan 0.000 0.465 388 Y N 3.182 123.259 120.300 -0.372 0.000 2.458 388 Y HA 0.243 4.792 4.550 -0.001 0.000 0.322 388 Y C -0.876 174.872 175.900 -0.254 0.000 1.259 388 Y CA -2.029 55.847 58.100 -0.374 0.000 1.302 388 Y CB 0.772 38.831 38.460 -0.667 0.000 1.314 388 Y HN 0.371 nan 8.280 nan 0.000 0.509 389 P HA -0.139 nan 4.420 nan 0.000 0.218 389 P C 0.726 178.032 177.300 0.009 0.000 1.149 389 P CA 1.722 64.819 63.100 -0.006 0.000 0.817 389 P CB 0.431 32.134 31.700 0.006 0.000 0.785 390 L N -2.558 118.719 121.223 0.090 0.000 2.616 390 L HA 0.210 4.549 4.340 -0.001 0.000 0.229 390 L C 0.636 177.808 176.870 0.502 0.000 1.110 390 L CA -0.227 54.754 54.840 0.234 0.000 0.884 390 L CB -0.132 42.120 42.059 0.321 0.000 1.115 390 L HN 0.061 nan 8.230 nan 0.000 0.481 391 Y N -4.589 115.807 120.300 0.160 0.000 2.774 391 Y HA 0.450 4.999 4.550 -0.001 0.000 0.346 391 Y C -0.936 174.986 175.900 0.037 0.000 1.222 391 Y CA -1.325 56.823 58.100 0.080 0.000 1.088 391 Y CB 0.674 39.171 38.460 0.062 0.000 1.354 391 Y HN -0.362 nan 8.280 nan 0.000 0.455 392 T N 2.560 117.106 114.554 -0.014 0.000 2.794 392 T HA 0.375 4.725 4.350 -0.001 0.000 0.280 392 T C -1.051 173.736 174.700 0.146 0.000 0.987 392 T CA -0.790 61.263 62.100 -0.078 0.000 0.993 392 T CB 0.951 69.708 68.868 -0.184 0.000 0.939 392 T HN 0.587 nan 8.240 nan 0.000 0.449 393 K N 4.054 124.531 120.400 0.128 0.000 2.307 393 K HA 0.539 4.859 4.320 -0.001 0.000 0.263 393 K C -1.039 175.653 176.600 0.153 0.000 0.973 393 K CA -0.611 55.814 56.287 0.230 0.000 0.846 393 K CB 0.668 33.388 32.500 0.367 0.000 1.100 393 K HN 0.562 nan 8.250 nan 0.000 0.438 394 I N 3.976 124.648 120.570 0.170 0.000 2.382 394 I HA 0.144 4.313 4.170 -0.001 0.000 0.285 394 I C -0.385 175.825 176.117 0.155 0.000 1.007 394 I CA -0.670 60.724 61.300 0.157 0.000 1.142 394 I CB 1.961 40.065 38.000 0.173 0.000 1.289 394 I HN 0.510 nan 8.210 nan 0.000 0.453 395 T N 6.465 121.108 114.554 0.149 0.000 2.728 395 T HA 0.444 4.793 4.350 -0.001 0.000 0.296 395 T C 0.009 174.799 174.700 0.150 0.000 0.940 395 T CA -0.444 61.750 62.100 0.157 0.000 1.013 395 T CB 0.946 69.904 68.868 0.149 0.000 0.912 395 T HN 0.419 nan 8.240 nan 0.000 0.484 396 V N 0.508 120.512 119.914 0.150 0.000 2.914 396 V HA 0.683 4.802 4.120 -0.001 0.000 0.314 396 V C -0.770 175.415 176.094 0.152 0.000 1.084 396 V CA -1.207 61.192 62.300 0.164 0.000 0.963 396 V CB 2.343 34.270 31.823 0.173 0.000 1.025 396 V HN 0.639 nan 8.190 nan 0.000 0.432 397 D N 2.758 123.260 120.400 0.169 0.000 2.412 397 D HA 0.380 5.019 4.640 -0.001 0.000 0.224 397 D C 0.553 176.967 176.300 0.190 0.000 1.093 397 D CA -0.432 53.660 54.000 0.152 0.000 0.850 397 D CB 1.407 42.282 40.800 0.125 0.000 1.046 397 D HN 0.790 nan 8.370 nan 0.000 0.507 398 I N 1.135 121.815 120.570 0.183 0.000 3.914 398 I HA 0.478 4.647 4.170 -0.001 0.000 0.333 398 I C 0.928 177.227 176.117 0.302 0.000 1.449 398 I CA -0.408 61.020 61.300 0.213 0.000 1.135 398 I CB 0.062 38.128 38.000 0.109 0.000 1.073 398 I HN 0.430 nan 8.210 nan 0.000 0.401 399 G N 2.027 110.973 108.800 0.243 0.000 2.642 399 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.231 399 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.231 399 G C -0.158 174.833 174.900 0.151 0.000 1.338 399 G CA -0.089 45.135 45.100 0.207 0.000 0.883 399 G HN 0.803 nan 8.290 nan 0.000 0.570 400 T N -1.439 113.032 114.554 -0.138 0.000 2.883 400 T HA 0.800 5.149 4.350 -0.001 0.000 0.296 400 T C -2.968 171.020 174.700 -1.186 0.000 1.117 400 T CA -0.814 60.915 62.100 -0.619 0.000 1.006 400 T CB 2.644 71.317 68.868 -0.326 0.000 1.191 400 T HN 0.793 nan 8.240 nan 0.000 0.508 401 P HA 0.382 nan 4.420 nan 0.000 0.268 401 P C -0.637 176.290 177.300 -0.622 0.000 1.205 401 P CA -0.089 62.049 63.100 -1.603 0.000 0.771 401 P CB 0.746 31.717 31.700 -1.214 0.000 0.858 402 S N 0.000 115.492 115.700 -0.347 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.100 58.200 -0.166 0.000 1.107 402 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517