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 1rgu_1_A DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMXXXXS WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFXX DATA SEQUENCE XXXXXXATFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVPS 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 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.414 175.510 -0.161 0.000 1.280 162 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 162 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 163 P HA 0.203 nan 4.420 nan 0.000 0.245 163 P C 0.793 177.923 177.300 -0.284 0.000 1.203 163 P CA 0.392 63.278 63.100 -0.358 0.000 0.792 163 P CB 0.154 31.515 31.700 -0.566 0.000 0.997 164 F N 0.086 120.041 119.950 0.008 0.000 2.262 164 F HA 0.124 4.650 4.527 -0.001 0.000 0.292 164 F C 1.284 177.266 175.800 0.304 0.000 1.081 164 F CA 0.413 58.468 58.000 0.092 0.000 1.355 164 F CB -0.890 37.893 39.000 -0.361 0.000 1.069 164 F HN -0.205 nan 8.300 nan 0.000 0.506 165 Q N -0.475 119.443 119.800 0.196 0.000 2.475 165 Q HA -0.261 4.078 4.340 -0.001 0.000 0.280 165 Q C -0.544 175.572 176.000 0.193 0.000 1.234 165 Q CA 0.641 56.510 55.803 0.110 0.000 0.873 165 Q CB -2.448 26.401 28.738 0.186 0.000 1.256 165 Q HN 0.493 nan 8.270 nan 0.000 0.475 166 F N 0.647 120.495 119.950 -0.170 0.000 2.415 166 F HA 0.529 5.056 4.527 -0.001 0.000 0.348 166 F C -0.485 175.114 175.800 -0.336 0.000 1.119 166 F CA -0.699 57.297 58.000 -0.006 0.000 1.069 166 F CB 0.713 39.608 39.000 -0.175 0.000 1.124 166 F HN -0.031 nan 8.300 nan 0.000 0.472 167 Y N 5.301 125.346 120.300 -0.425 0.000 2.536 167 Y HA 0.568 5.117 4.550 -0.001 0.000 0.347 167 Y C -0.661 174.990 175.900 -0.415 0.000 1.000 167 Y CA -1.179 56.745 58.100 -0.293 0.000 1.051 167 Y CB 1.598 40.023 38.460 -0.058 0.000 1.259 167 Y HN 0.395 nan 8.280 nan 0.000 0.468 168 L N 1.703 122.915 121.223 -0.018 0.000 2.360 168 L HA 0.501 4.840 4.340 -0.001 0.000 0.271 168 L C 0.338 177.232 176.870 0.040 0.000 1.057 168 L CA -0.988 53.817 54.840 -0.059 0.000 0.803 168 L CB 1.478 43.460 42.059 -0.129 0.000 1.207 168 L HN 0.760 nan 8.230 nan 0.000 0.445 169 T N -0.776 113.779 114.554 0.002 0.000 2.898 169 T HA 0.165 4.514 4.350 -0.001 0.000 0.301 169 T C 0.244 175.007 174.700 0.104 0.000 1.049 169 T CA -0.735 61.402 62.100 0.062 0.000 1.095 169 T CB 0.913 69.754 68.868 -0.045 0.000 0.976 169 T HN 0.574 nan 8.240 nan 0.000 0.539 170 R N 1.012 121.624 120.500 0.187 0.000 2.585 170 R HA 0.295 4.634 4.340 -0.001 0.000 0.275 170 R C -1.101 175.276 176.300 0.127 0.000 1.018 170 R CA -0.234 55.965 56.100 0.166 0.000 1.072 170 R CB 0.072 30.495 30.300 0.205 0.000 0.953 170 R HN 0.573 nan 8.270 nan 0.000 0.419 171 V N 3.907 123.860 119.914 0.065 0.000 2.384 171 V HA 0.173 4.292 4.120 -0.001 0.000 0.287 171 V C -0.218 175.859 176.094 -0.029 0.000 1.020 171 V CA -0.567 61.733 62.300 0.000 0.000 0.850 171 V CB 1.883 33.696 31.823 -0.018 0.000 0.987 171 V HN 0.847 nan 8.190 nan 0.000 0.436 172 S N 3.192 118.814 115.700 -0.130 0.000 2.548 172 S HA 0.508 4.977 4.470 -0.001 0.000 0.277 172 S C 1.138 175.668 174.600 -0.116 0.000 1.315 172 S CA 0.611 58.730 58.200 -0.136 0.000 1.050 172 S CB 1.039 64.072 63.200 -0.278 0.000 0.918 172 S HN 1.529 nan 8.310 nan 0.000 0.497 173 G N 0.866 109.647 108.800 -0.031 0.000 2.157 173 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.239 173 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.239 173 G C 0.080 174.988 174.900 0.014 0.000 0.982 173 G CA 0.019 45.115 45.100 -0.007 0.000 0.650 173 G HN 1.290 nan 8.290 nan 0.000 0.527 174 V N -2.993 116.943 119.914 0.036 0.000 2.975 174 V HA 0.785 4.904 4.120 -0.001 0.000 0.318 174 V C 0.738 176.909 176.094 0.129 0.000 1.077 174 V CA -1.761 60.598 62.300 0.098 0.000 1.000 174 V CB 1.512 33.408 31.823 0.122 0.000 1.066 174 V HN 0.225 nan 8.190 nan 0.000 0.452 175 K N 2.397 122.907 120.400 0.183 0.000 2.524 175 K HA 0.103 4.422 4.320 -0.001 0.000 0.279 175 K C -1.742 174.878 176.600 0.033 0.000 0.993 175 K CA -0.616 55.716 56.287 0.076 0.000 1.030 175 K CB 0.661 33.166 32.500 0.010 0.000 0.891 175 K HN 0.529 nan 8.250 nan 0.000 0.488 176 P HA -0.232 nan 4.420 nan 0.000 0.219 176 P C 0.863 178.142 177.300 -0.035 0.000 1.146 176 P CA 1.458 64.556 63.100 -0.003 0.000 0.808 176 P CB 0.127 31.820 31.700 -0.012 0.000 0.779 177 K N -1.655 118.663 120.400 -0.138 0.000 2.209 177 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 177 K C 1.245 177.733 176.600 -0.186 0.000 1.048 177 K CA 1.496 57.658 56.287 -0.210 0.000 0.940 177 K CB -1.066 31.228 32.500 -0.343 0.000 0.729 177 K HN 0.106 nan 8.250 nan 0.000 0.451 178 Y N 1.022 121.342 120.300 0.034 0.000 2.546 178 Y HA 0.109 4.658 4.550 -0.001 0.000 0.287 178 Y C 1.028 176.960 175.900 0.054 0.000 1.158 178 Y CA 0.134 58.259 58.100 0.042 0.000 1.307 178 Y CB 0.016 38.485 38.460 0.015 0.000 1.036 178 Y HN 0.202 nan 8.280 nan 0.000 0.532 179 N N -1.143 117.655 118.700 0.163 0.000 2.205 179 N HA -0.011 4.728 4.740 -0.001 0.000 0.201 179 N C 1.581 177.159 175.510 0.113 0.000 1.128 179 N CA 0.656 53.784 53.050 0.131 0.000 0.867 179 N CB 0.118 38.664 38.487 0.098 0.000 0.996 179 N HN 0.248 nan 8.380 nan 0.000 0.503 180 S N -0.426 115.332 115.700 0.097 0.000 2.359 180 S HA -0.086 4.383 4.470 -0.001 0.000 0.224 180 S C 1.880 176.543 174.600 0.105 0.000 1.035 180 S CA 1.278 59.522 58.200 0.073 0.000 1.018 180 S CB -0.731 62.492 63.200 0.037 0.000 0.876 180 S HN 0.306 nan 8.310 nan 0.000 0.448 181 G N 0.882 109.773 108.800 0.152 0.000 3.141 181 G HA2 0.553 4.513 3.960 -0.001 0.000 0.218 181 G HA3 0.553 4.513 3.960 -0.001 0.000 0.218 181 G C 0.214 175.278 174.900 0.275 0.000 1.170 181 G CA 0.157 45.377 45.100 0.200 0.000 0.769 181 G HN 0.763 nan 8.290 nan 0.000 0.546 182 A N 0.005 122.950 122.820 0.209 0.000 2.279 182 A HA 0.815 5.134 4.320 -0.001 0.000 0.303 182 A C -0.531 177.133 177.584 0.133 0.000 1.108 182 A CA -0.416 51.737 52.037 0.193 0.000 0.830 182 A CB 0.876 19.969 19.000 0.156 0.000 1.106 182 A HN 0.219 nan 8.150 nan 0.000 0.493 183 L N 0.874 122.166 121.223 0.115 0.000 2.362 183 L HA 0.439 4.778 4.340 -0.001 0.000 0.271 183 L C -0.295 176.689 176.870 0.190 0.000 1.002 183 L CA -0.678 54.203 54.840 0.068 0.000 0.818 183 L CB 1.967 43.982 42.059 -0.073 0.000 1.298 183 L HN 0.945 nan 8.230 nan 0.000 0.420 184 H N 1.091 120.196 119.070 0.059 0.000 2.525 184 H HA 0.285 4.840 4.556 -0.001 0.000 0.340 184 H C 0.742 176.005 175.328 -0.109 0.000 1.168 184 H CA -0.291 55.819 56.048 0.103 0.000 1.247 184 H CB 1.711 31.494 29.762 0.035 0.000 1.568 184 H HN 0.632 nan 8.280 nan 0.000 0.536 185 I N 2.428 122.477 120.570 -0.869 0.000 2.248 185 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 185 I C 1.648 177.390 176.117 -0.625 0.000 1.107 185 I CA 1.550 62.224 61.300 -1.043 0.000 1.373 185 I CB -0.100 36.772 38.000 -1.881 0.000 1.055 185 I HN 0.655 nan 8.210 nan 0.000 0.418 186 K N 0.584 120.788 120.400 -0.327 0.000 2.103 186 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 186 K C 1.703 178.174 176.600 -0.216 0.000 1.048 186 K CA 1.877 58.049 56.287 -0.192 0.000 0.930 186 K CB -0.211 32.289 32.500 -0.001 0.000 0.716 186 K HN 0.511 nan 8.250 nan 0.000 0.444 187 D N 0.811 121.100 120.400 -0.185 0.000 2.117 187 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 187 D C 1.921 177.815 176.300 -0.676 0.000 0.987 187 D CA 1.121 54.966 54.000 -0.257 0.000 0.829 187 D CB -0.144 40.569 40.800 -0.144 0.000 0.961 187 D HN 0.237 nan 8.370 nan 0.000 0.460 188 I N 0.753 120.885 120.570 -0.731 0.000 2.361 188 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 188 I C 2.101 177.759 176.117 -0.765 0.000 1.133 188 I CA 0.831 61.531 61.300 -0.999 0.000 1.413 188 I CB -0.054 37.606 38.000 -0.566 0.000 1.073 188 I HN -0.059 nan 8.210 nan 0.000 0.424 189 L N -0.103 120.819 121.223 -0.501 0.000 2.607 189 L HA 0.123 4.463 4.340 -0.001 0.000 0.228 189 L C 1.327 178.165 176.870 -0.053 0.000 1.123 189 L CA -0.285 54.377 54.840 -0.297 0.000 0.890 189 L CB -0.121 41.635 42.059 -0.505 0.000 1.103 189 L HN 0.181 nan 8.230 nan 0.000 0.468 190 S N 0.873 116.508 115.700 -0.110 0.000 2.573 190 S HA 0.095 4.564 4.470 -0.001 0.000 0.277 190 S C -1.459 173.284 174.600 0.239 0.000 1.346 190 S CA -0.851 57.381 58.200 0.053 0.000 1.034 190 S CB 0.908 64.124 63.200 0.027 0.000 0.879 190 S HN -0.055 nan 8.310 nan 0.000 0.528 191 P HA 0.047 nan 4.420 nan 0.000 0.226 191 P C 1.250 178.652 177.300 0.169 0.000 1.153 191 P CA 0.683 63.981 63.100 0.331 0.000 0.777 191 P CB -0.036 31.736 31.700 0.121 0.000 0.794 192 L N -2.617 118.693 121.223 0.145 0.000 2.275 192 L HA -0.091 4.249 4.340 -0.001 0.000 0.215 192 L C 1.694 178.563 176.870 -0.002 0.000 1.119 192 L CA 1.200 56.082 54.840 0.070 0.000 0.790 192 L CB -0.651 41.457 42.059 0.082 0.000 0.919 192 L HN -0.037 nan 8.230 nan 0.000 0.443 193 F N -0.166 119.697 119.950 -0.145 0.000 2.789 193 F HA 0.286 4.812 4.527 -0.001 0.000 0.300 193 F C 1.266 176.690 175.800 -0.627 0.000 1.132 193 F CA 0.277 58.126 58.000 -0.252 0.000 1.404 193 F CB 0.330 39.246 39.000 -0.140 0.000 1.114 193 F HN 0.029 nan 8.300 nan 0.000 0.584 194 G N -0.834 107.682 108.800 -0.473 0.000 2.337 194 G HA2 0.139 4.098 3.960 -0.001 0.000 0.310 194 G HA3 0.139 4.098 3.960 -0.001 0.000 0.310 194 G C -1.061 173.615 174.900 -0.372 0.000 1.534 194 G CA -1.190 43.361 45.100 -0.915 0.000 0.982 194 G HN -0.221 nan 8.290 nan 0.000 0.672 195 T N 1.726 116.189 114.554 -0.152 0.000 2.739 195 T HA 0.422 4.772 4.350 -0.001 0.000 0.298 195 T C 0.471 175.116 174.700 -0.092 0.000 0.929 195 T CA -0.112 61.989 62.100 0.001 0.000 1.014 195 T CB 0.894 69.820 68.868 0.096 0.000 0.914 195 T HN 0.651 nan 8.240 nan 0.000 0.509 196 L N 4.968 125.774 121.223 -0.695 0.000 2.380 196 L HA 0.308 4.647 4.340 -0.001 0.000 0.273 196 L C 0.763 177.482 176.870 -0.252 0.000 1.138 196 L CA 0.559 55.117 54.840 -0.470 0.000 0.832 196 L CB 0.874 42.402 42.059 -0.885 0.000 1.124 196 L HN 0.462 nan 8.230 nan 0.000 0.454 197 V N 2.166 122.037 119.914 -0.072 0.000 3.250 197 V HA 0.361 4.480 4.120 -0.001 0.000 0.240 197 V C 0.400 176.502 176.094 0.015 0.000 1.275 197 V CA 0.736 63.030 62.300 -0.009 0.000 1.206 197 V CB 0.900 32.734 31.823 0.019 0.000 0.976 197 V HN 0.811 nan 8.190 nan 0.000 0.467 198 S N -0.787 114.945 115.700 0.054 0.000 2.567 198 S HA 0.651 5.121 4.470 -0.001 0.000 0.270 198 S C -1.234 173.548 174.600 0.303 0.000 1.152 198 S CA 0.170 58.463 58.200 0.156 0.000 0.835 198 S CB 2.056 65.321 63.200 0.110 0.000 1.115 198 S HN 0.577 nan 8.310 nan 0.000 0.459 199 S N 1.257 117.166 115.700 0.347 0.000 2.550 199 S HA 0.890 5.360 4.470 -0.001 0.000 0.270 199 S C -1.032 173.611 174.600 0.072 0.000 1.145 199 S CA -0.556 57.771 58.200 0.211 0.000 0.852 199 S CB 1.449 64.757 63.200 0.180 0.000 1.119 199 S HN 1.393 nan 8.310 nan 0.000 0.465 200 A N 1.749 124.373 122.820 -0.326 0.000 2.343 200 A HA 0.791 5.110 4.320 -0.001 0.000 0.316 200 A C -0.845 176.699 177.584 -0.067 0.000 1.104 200 A CA -0.688 51.130 52.037 -0.366 0.000 0.768 200 A CB 1.348 19.785 19.000 -0.940 0.000 1.213 200 A HN 0.681 nan 8.150 nan 0.000 0.456 201 Q N 2.099 121.908 119.800 0.016 0.000 2.401 201 Q HA 0.370 4.709 4.340 -0.001 0.000 0.260 201 Q C -1.636 174.558 176.000 0.323 0.000 1.034 201 Q CA 0.014 55.978 55.803 0.267 0.000 0.737 201 Q CB 1.340 30.294 28.738 0.359 0.000 1.227 201 Q HN 0.620 nan 8.270 nan 0.000 0.488 202 F N 1.945 122.054 119.950 0.266 0.000 2.404 202 F HA 0.454 4.981 4.527 -0.002 0.000 0.345 202 F C 0.978 176.992 175.800 0.355 0.000 1.110 202 F CA -0.107 58.119 58.000 0.377 0.000 1.130 202 F CB 0.889 40.084 39.000 0.325 0.000 1.129 202 F HN 0.391 nan 8.300 nan 0.000 0.500 203 N N 0.925 119.984 118.700 0.598 0.000 3.339 203 N HA 0.052 4.791 4.740 -0.001 0.000 0.275 203 N C -0.610 175.112 175.510 0.354 0.000 1.514 203 N CA -0.382 52.770 53.050 0.169 0.000 0.879 203 N CB 0.795 39.043 38.487 -0.399 0.000 1.557 203 N HN 0.436 nan 8.380 nan 0.000 0.524 204 Y N 0.722 121.012 120.300 -0.017 0.000 2.333 204 Y HA 0.469 5.018 4.550 -0.001 0.000 0.287 204 Y C 0.473 176.447 175.900 0.123 0.000 1.149 204 Y CA 0.602 58.798 58.100 0.160 0.000 1.193 204 Y CB -0.166 38.389 38.460 0.158 0.000 1.175 204 Y HN 0.478 nan 8.280 nan 0.000 0.518 205 C N 1.930 121.139 119.300 -0.151 0.000 2.355 205 C HA 0.561 5.020 4.460 -0.001 0.000 0.332 205 C C -1.021 173.830 174.990 -0.231 0.000 1.255 205 C CA -0.698 58.216 59.018 -0.173 0.000 1.792 205 C CB -0.601 27.049 27.740 -0.149 0.000 2.300 205 C HN 0.270 nan 8.230 nan 0.000 0.515 206 F N 1.657 121.632 119.950 0.042 0.000 2.540 206 F HA 0.395 4.921 4.527 -0.001 0.000 0.317 206 F C 0.058 175.904 175.800 0.076 0.000 1.104 206 F CA -0.506 57.547 58.000 0.089 0.000 0.913 206 F CB 1.230 40.268 39.000 0.063 0.000 1.170 206 F HN 0.434 nan 8.300 nan 0.000 0.450 207 D N 2.700 123.281 120.400 0.302 0.000 2.461 207 D HA 0.279 4.918 4.640 -0.001 0.000 0.240 207 D C 0.659 177.150 176.300 0.318 0.000 1.094 207 D CA -0.160 53.994 54.000 0.256 0.000 0.868 207 D CB 1.642 42.556 40.800 0.189 0.000 1.062 207 D HN 0.291 nan 8.370 nan 0.000 0.530 208 V N 3.471 123.514 119.914 0.215 0.000 2.343 208 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 208 V C 1.773 177.889 176.094 0.036 0.000 1.051 208 V CA 1.512 63.877 62.300 0.109 0.000 1.036 208 V CB -0.234 31.613 31.823 0.040 0.000 0.654 208 V HN 0.522 nan 8.190 nan 0.000 0.451 209 D N -1.078 119.411 120.400 0.148 0.000 2.097 209 D HA -0.231 4.408 4.640 -0.001 0.000 0.195 209 D C 1.756 178.147 176.300 0.151 0.000 0.989 209 D CA 1.639 55.741 54.000 0.171 0.000 0.827 209 D CB -0.328 40.610 40.800 0.229 0.000 0.966 209 D HN 0.667 nan 8.370 nan 0.000 0.456 210 W N 1.600 122.925 121.300 0.041 0.000 2.338 210 W HA -0.189 4.470 4.660 -0.001 0.000 0.304 210 W C 2.093 178.621 176.519 0.014 0.000 1.212 210 W CA 0.976 58.345 57.345 0.040 0.000 1.264 210 W CB -0.435 29.066 29.460 0.067 0.000 1.142 210 W HN -0.026 nan 8.180 nan 0.000 0.512 211 L N 0.570 121.875 121.223 0.136 0.000 2.017 211 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 211 L C 2.225 179.015 176.870 -0.133 0.000 1.073 211 L CA 2.178 56.976 54.840 -0.071 0.000 0.745 211 L CB -1.391 40.797 42.059 0.215 0.000 0.894 211 L HN -0.021 nan 8.230 nan 0.000 0.432 212 V N -0.429 119.395 119.914 -0.150 0.000 2.490 212 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 212 V C 2.532 178.579 176.094 -0.079 0.000 1.061 212 V CA 1.565 63.759 62.300 -0.176 0.000 1.064 212 V CB -0.735 30.807 31.823 -0.467 0.000 0.670 212 V HN 0.377 nan 8.190 nan 0.000 0.461 213 K N -0.012 120.296 120.400 -0.153 0.000 2.362 213 K HA -0.067 4.252 4.320 -0.001 0.000 0.200 213 K C 2.076 178.528 176.600 -0.246 0.000 1.046 213 K CA 0.703 56.896 56.287 -0.157 0.000 0.952 213 K CB -0.346 32.065 32.500 -0.149 0.000 0.753 213 K HN 0.405 nan 8.250 nan 0.000 0.466 214 Q N -0.690 118.864 119.800 -0.409 0.000 2.311 214 Q HA -0.005 4.334 4.340 -0.001 0.000 0.203 214 Q C 0.070 175.868 176.000 -0.336 0.000 0.954 214 Q CA 0.620 56.114 55.803 -0.515 0.000 0.885 214 Q CB -0.200 27.992 28.738 -0.911 0.000 0.963 214 Q HN 0.324 nan 8.270 nan 0.000 0.471 215 Y N 1.480 121.640 120.300 -0.234 0.000 2.411 215 Y HA 0.126 4.675 4.550 -0.001 0.000 0.333 215 Y C -1.710 174.143 175.900 -0.078 0.000 1.186 215 Y CA -2.238 55.806 58.100 -0.094 0.000 1.381 215 Y CB -0.056 38.384 38.460 -0.034 0.000 1.273 215 Y HN -0.006 nan 8.280 nan 0.000 0.546 216 P HA 0.057 nan 4.420 nan 0.000 0.271 216 P C -2.117 175.139 177.300 -0.073 0.000 1.218 216 P CA -1.234 61.824 63.100 -0.071 0.000 0.780 216 P CB 0.534 32.107 31.700 -0.211 0.000 0.901 217 P HA -0.222 nan 4.420 nan 0.000 0.216 217 P C 1.327 178.577 177.300 -0.083 0.000 1.150 217 P CA 1.536 64.598 63.100 -0.064 0.000 0.843 217 P CB -0.301 31.359 31.700 -0.068 0.000 0.787 218 E N -1.190 118.880 120.200 -0.217 0.000 2.333 218 E HA -0.146 4.203 4.350 -0.001 0.000 0.198 218 E C 0.828 177.403 176.600 -0.041 0.000 1.007 218 E CA 1.222 57.484 56.400 -0.229 0.000 0.845 218 E CB -0.791 28.657 29.700 -0.420 0.000 0.766 218 E HN 0.277 nan 8.360 nan 0.000 0.507 219 F N 0.388 120.376 119.950 0.064 0.000 2.682 219 F HA 0.378 4.904 4.527 -0.001 0.000 0.308 219 F C 2.059 177.878 175.800 0.031 0.000 1.093 219 F CA -0.908 57.143 58.000 0.085 0.000 1.244 219 F CB -0.122 38.980 39.000 0.170 0.000 1.052 219 F HN -0.122 nan 8.300 nan 0.000 0.573 220 R N 0.685 121.279 120.500 0.157 0.000 2.293 220 R HA -0.061 4.278 4.340 -0.001 0.000 0.219 220 R C 1.422 177.709 176.300 -0.021 0.000 1.091 220 R CA 0.934 57.049 56.100 0.025 0.000 1.004 220 R CB 0.076 30.395 30.300 0.032 0.000 0.865 220 R HN 0.086 nan 8.270 nan 0.000 0.469 221 K N -0.071 120.352 120.400 0.037 0.000 2.358 221 K HA 0.090 4.410 4.320 -0.001 0.000 0.200 221 K C -0.081 176.532 176.600 0.021 0.000 1.030 221 K CA 0.016 56.321 56.287 0.029 0.000 1.097 221 K CB 0.676 33.205 32.500 0.047 0.000 0.862 221 K HN -0.049 nan 8.250 nan 0.000 0.534 222 K N 2.095 122.511 120.400 0.025 0.000 2.258 222 K HA 0.188 4.507 4.320 -0.001 0.000 0.264 222 K C -2.554 174.028 176.600 -0.029 0.000 1.007 222 K CA -2.073 54.223 56.287 0.016 0.000 0.941 222 K CB -0.259 32.264 32.500 0.038 0.000 0.966 222 K HN -0.120 nan 8.250 nan 0.000 0.480 223 P HA 0.185 nan 4.420 nan 0.000 0.268 223 P C -0.417 176.891 177.300 0.013 0.000 1.205 223 P CA 0.218 63.323 63.100 0.009 0.000 0.771 223 P CB 0.404 32.123 31.700 0.032 0.000 0.858 224 I N 2.634 123.197 120.570 -0.012 0.000 2.534 224 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 224 I C -0.708 175.410 176.117 0.002 0.000 1.077 224 I CA -1.022 60.266 61.300 -0.020 0.000 1.051 224 I CB 1.984 39.896 38.000 -0.147 0.000 1.234 224 I HN 0.132 nan 8.210 nan 0.000 0.425 225 L N 7.813 129.055 121.223 0.032 0.000 2.272 225 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 225 L C -1.002 175.784 176.870 -0.141 0.000 1.032 225 L CA -0.076 54.742 54.840 -0.037 0.000 0.810 225 L CB 0.961 43.037 42.059 0.029 0.000 1.205 225 L HN 0.432 nan 8.230 nan 0.000 0.422 226 L N 6.429 127.534 121.223 -0.197 0.000 2.257 226 L HA 0.456 4.795 4.340 -0.001 0.000 0.290 226 L C -0.659 176.022 176.870 -0.315 0.000 1.044 226 L CA -0.780 53.876 54.840 -0.307 0.000 0.810 226 L CB 1.384 43.093 42.059 -0.583 0.000 1.193 226 L HN 0.328 nan 8.230 nan 0.000 0.425 227 V N 3.338 123.066 119.914 -0.310 0.000 2.328 227 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 227 V C -0.247 175.735 176.094 -0.187 0.000 1.021 227 V CA -0.567 61.459 62.300 -0.457 0.000 0.838 227 V CB 0.662 31.871 31.823 -1.023 0.000 0.999 227 V HN 0.879 nan 8.190 nan 0.000 0.447 228 H N 1.670 120.561 119.070 -0.298 0.000 2.941 228 H HA 0.831 5.386 4.556 -0.001 0.000 0.344 228 H C 0.430 175.688 175.328 -0.117 0.000 1.235 228 H CA -0.436 55.609 56.048 -0.006 0.000 1.149 228 H CB 2.130 31.901 29.762 0.015 0.000 1.885 228 H HN 0.445 nan 8.280 nan 0.000 0.558 229 G N -0.235 108.679 108.800 0.191 0.000 3.735 229 G HA2 0.125 4.085 3.960 -0.001 0.000 0.283 229 G HA3 0.125 4.085 3.960 -0.001 0.000 0.283 229 G C -0.766 174.309 174.900 0.291 0.000 1.007 229 G CA -0.308 44.889 45.100 0.162 0.000 0.821 229 G HN 0.571 nan 8.290 nan 0.000 0.505 230 D N 1.368 122.103 120.400 0.558 0.000 2.372 230 D HA 0.317 4.956 4.640 -0.001 0.000 0.243 230 D C 0.385 176.826 176.300 0.235 0.000 1.121 230 D CA 0.674 54.878 54.000 0.339 0.000 0.898 230 D CB 1.427 42.337 40.800 0.184 0.000 1.202 230 D HN 0.140 nan 8.370 nan 0.000 0.428 231 K N 1.679 122.158 120.400 0.133 0.000 2.395 231 K HA 0.507 4.826 4.320 -0.001 0.000 0.245 231 K C 0.662 177.281 176.600 0.032 0.000 1.017 231 K CA -0.763 55.574 56.287 0.084 0.000 0.852 231 K CB 2.533 35.071 32.500 0.063 0.000 1.311 231 K HN 0.333 nan 8.250 nan 0.000 0.452 232 R N 0.617 121.127 120.500 0.018 0.000 3.812 232 R HA -0.341 3.998 4.340 -0.001 0.000 0.448 232 R C 1.442 177.700 176.300 -0.069 0.000 0.241 232 R CA 2.071 58.160 56.100 -0.019 0.000 1.418 232 R CB -1.148 29.137 30.300 -0.025 0.000 0.951 232 R HN 0.727 nan 8.270 nan 0.000 0.584 233 E N 0.162 120.280 120.200 -0.136 0.000 2.072 233 E HA -0.028 4.321 4.350 -0.001 0.000 0.191 233 E C 1.994 178.279 176.600 -0.524 0.000 0.985 233 E CA 1.442 57.644 56.400 -0.330 0.000 0.801 233 E CB -0.160 29.345 29.700 -0.324 0.000 0.750 233 E HN 0.517 nan 8.360 nan 0.000 0.452 234 A N 1.262 123.918 122.820 -0.274 0.000 1.917 234 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 234 A C 2.077 179.612 177.584 -0.082 0.000 1.182 234 A CA 1.953 53.908 52.037 -0.137 0.000 0.633 234 A CB -0.507 18.483 19.000 -0.017 0.000 0.819 234 A HN 0.134 nan 8.150 nan 0.000 0.448 235 K N -0.431 119.943 120.400 -0.044 0.000 2.026 235 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 235 K C 2.177 178.820 176.600 0.073 0.000 1.048 235 K CA 1.322 57.616 56.287 0.011 0.000 0.929 235 K CB -0.341 32.231 32.500 0.121 0.000 0.713 235 K HN 0.381 nan 8.250 nan 0.000 0.439 236 A N 0.598 123.444 122.820 0.043 0.000 1.930 236 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 236 A C 1.736 179.428 177.584 0.181 0.000 1.175 236 A CA 1.456 53.557 52.037 0.107 0.000 0.627 236 A CB -0.852 18.173 19.000 0.042 0.000 0.815 236 A HN 0.511 nan 8.150 nan 0.000 0.443 237 H N -1.528 117.563 119.070 0.035 0.000 2.352 237 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 237 H C 2.086 177.411 175.328 -0.005 0.000 1.097 237 H CA 1.201 57.260 56.048 0.019 0.000 1.311 237 H CB -0.036 29.736 29.762 0.016 0.000 1.377 237 H HN 0.426 nan 8.280 nan 0.000 0.504 238 L N 0.420 121.676 121.223 0.055 0.000 2.056 238 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 238 L C 2.267 179.062 176.870 -0.124 0.000 1.078 238 L CA 1.655 56.431 54.840 -0.108 0.000 0.749 238 L CB -0.635 41.216 42.059 -0.346 0.000 0.901 238 L HN 0.328 nan 8.230 nan 0.000 0.433 239 H N -0.445 118.583 119.070 -0.069 0.000 2.352 239 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 239 H C 2.111 177.442 175.328 0.004 0.000 1.097 239 H CA 1.521 57.546 56.048 -0.038 0.000 1.311 239 H CB -0.269 29.480 29.762 -0.022 0.000 1.377 239 H HN 0.519 nan 8.280 nan 0.000 0.504 240 A N 1.133 124.043 122.820 0.151 0.000 1.865 240 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 240 A C 2.394 180.027 177.584 0.082 0.000 1.191 240 A CA 1.735 53.833 52.037 0.101 0.000 0.623 240 A CB -0.716 18.340 19.000 0.093 0.000 0.826 240 A HN 0.465 nan 8.150 nan 0.000 0.444 241 Q N -0.899 118.948 119.800 0.080 0.000 2.133 241 Q HA -0.241 4.098 4.340 -0.001 0.000 0.208 241 Q C 2.331 178.430 176.000 0.165 0.000 0.991 241 Q CA 1.786 57.653 55.803 0.106 0.000 0.867 241 Q CB -0.380 28.409 28.738 0.085 0.000 0.911 241 Q HN 0.719 nan 8.270 nan 0.000 0.417 242 A N 0.650 123.535 122.820 0.108 0.000 1.975 242 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 242 A C 1.889 179.574 177.584 0.168 0.000 1.170 242 A CA 0.897 53.020 52.037 0.143 0.000 0.656 242 A CB -0.255 18.745 19.000 0.001 0.000 0.821 242 A HN 0.197 nan 8.150 nan 0.000 0.449 243 K N 0.095 120.560 120.400 0.108 0.000 2.090 243 K HA -0.222 4.097 4.320 -0.001 0.000 0.218 243 K C -0.947 175.658 176.600 0.008 0.000 1.055 243 K CA 2.405 58.729 56.287 0.061 0.000 0.941 243 K CB -0.989 31.535 32.500 0.040 0.000 0.722 243 K HN 0.370 nan 8.250 nan 0.000 0.458 244 P HA -0.123 nan 4.420 nan 0.000 0.221 244 P C -0.550 176.554 177.300 -0.326 0.000 1.145 244 P CA 1.199 64.140 63.100 -0.264 0.000 0.795 244 P CB 0.073 31.479 31.700 -0.490 0.000 0.775 245 Y N -1.106 119.189 120.300 -0.010 0.000 2.434 245 Y HA 0.399 4.948 4.550 -0.001 0.000 0.341 245 Y C 1.930 177.819 175.900 -0.019 0.000 0.965 245 Y CA -0.354 57.734 58.100 -0.020 0.000 1.205 245 Y CB -0.065 38.376 38.460 -0.032 0.000 1.121 245 Y HN -0.154 nan 8.280 nan 0.000 0.507 246 E N 2.092 122.341 120.200 0.083 0.000 2.118 246 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 246 E C 1.394 178.024 176.600 0.051 0.000 0.992 246 E CA 1.849 58.278 56.400 0.049 0.000 0.804 246 E CB -0.556 29.159 29.700 0.025 0.000 0.741 246 E HN 0.765 nan 8.360 nan 0.000 0.458 247 N N 0.085 118.819 118.700 0.056 0.000 2.521 247 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 247 N C 0.343 175.857 175.510 0.007 0.000 1.146 247 N CA 0.269 53.333 53.050 0.024 0.000 0.893 247 N CB -0.078 38.412 38.487 0.005 0.000 0.975 247 N HN 0.481 nan 8.380 nan 0.000 0.451 248 I N 1.257 121.840 120.570 0.022 0.000 2.336 248 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 248 I C -0.139 175.978 176.117 -0.001 0.000 0.991 248 I CA -0.501 60.792 61.300 -0.012 0.000 1.227 248 I CB 1.401 39.383 38.000 -0.030 0.000 1.366 248 I HN -0.058 nan 8.210 nan 0.000 0.466 249 S N 6.498 122.190 115.700 -0.014 0.000 2.704 249 S HA 0.804 5.274 4.470 -0.001 0.000 0.305 249 S C -0.603 173.962 174.600 -0.058 0.000 1.107 249 S CA -0.817 57.380 58.200 -0.005 0.000 0.993 249 S CB 2.152 65.363 63.200 0.018 0.000 1.110 249 S HN 0.271 nan 8.310 nan 0.000 0.534 250 L N 0.771 121.970 121.223 -0.040 0.000 2.354 250 L HA 0.671 5.010 4.340 -0.001 0.000 0.269 250 L C -0.753 176.090 176.870 -0.044 0.000 1.005 250 L CA -0.384 54.406 54.840 -0.083 0.000 0.819 250 L CB 1.900 43.849 42.059 -0.183 0.000 1.311 250 L HN 0.907 nan 8.230 nan 0.000 0.423 251 C N 2.482 121.710 119.300 -0.120 0.000 2.383 251 C HA 0.439 4.898 4.460 -0.001 0.000 0.330 251 C C -0.427 174.328 174.990 -0.392 0.000 1.168 251 C CA -0.615 58.292 59.018 -0.185 0.000 1.374 251 C CB 0.810 28.414 27.740 -0.227 0.000 2.014 251 C HN 0.887 nan 8.230 nan 0.000 0.439 252 Q N 4.264 123.858 119.800 -0.345 0.000 2.294 252 Q HA 0.560 4.899 4.340 -0.001 0.000 0.257 252 Q C 0.044 175.858 176.000 -0.310 0.000 0.955 252 Q CA -0.063 55.400 55.803 -0.567 0.000 0.936 252 Q CB 1.402 30.009 28.738 -0.218 0.000 1.188 252 Q HN 0.961 nan 8.270 nan 0.000 0.420 253 A N 4.825 127.431 122.820 -0.356 0.000 2.366 253 A HA 0.246 4.565 4.320 -0.001 0.000 0.272 253 A C -0.372 177.218 177.584 0.011 0.000 1.135 253 A CA -0.613 51.330 52.037 -0.157 0.000 0.804 253 A CB 0.209 18.939 19.000 -0.449 0.000 1.064 253 A HN 0.800 nan 8.150 nan 0.000 0.499 254 K N 2.128 122.589 120.400 0.101 0.000 2.412 254 K HA 0.340 4.659 4.320 -0.001 0.000 0.281 254 K C -1.091 175.610 176.600 0.168 0.000 1.027 254 K CA 0.168 56.517 56.287 0.103 0.000 0.989 254 K CB 0.387 32.928 32.500 0.068 0.000 0.935 254 K HN 0.500 nan 8.250 nan 0.000 0.475 255 L N 3.625 124.912 121.223 0.108 0.000 2.495 255 L HA 0.125 4.464 4.340 -0.001 0.000 0.248 255 L C -0.097 176.785 176.870 0.020 0.000 1.229 255 L CA -0.475 54.417 54.840 0.087 0.000 0.942 255 L CB 0.989 43.129 42.059 0.135 0.000 1.242 255 L HN 0.739 nan 8.230 nan 0.000 0.484 256 D N 1.190 121.578 120.400 -0.020 0.000 2.312 256 D HA 0.098 4.737 4.640 -0.001 0.000 0.211 256 D C 0.756 177.034 176.300 -0.036 0.000 0.964 256 D CA 1.076 55.058 54.000 -0.031 0.000 0.877 256 D CB 0.541 41.310 40.800 -0.050 0.000 0.924 256 D HN 0.347 nan 8.370 nan 0.000 0.515 257 I N 0.903 121.448 120.570 -0.042 0.000 2.392 257 I HA 0.305 4.474 4.170 -0.001 0.000 0.295 257 I C 0.477 176.602 176.117 0.012 0.000 0.985 257 I CA -1.107 60.177 61.300 -0.026 0.000 1.221 257 I CB 1.708 39.677 38.000 -0.052 0.000 1.366 257 I HN -0.205 nan 8.210 nan 0.000 0.467 258 A N 4.818 127.663 122.820 0.042 0.000 2.498 258 A HA 0.327 4.647 4.320 -0.001 0.000 0.239 258 A C 0.274 177.970 177.584 0.186 0.000 1.068 258 A CA 0.294 52.365 52.037 0.057 0.000 0.766 258 A CB -0.441 18.623 19.000 0.107 0.000 1.003 258 A HN 0.849 nan 8.150 nan 0.000 0.497 259 F N -0.843 119.113 119.950 0.010 0.000 2.746 259 F HA -0.203 4.323 4.527 -0.001 0.000 0.315 259 F C 1.283 177.077 175.800 -0.010 0.000 0.666 259 F CA 0.781 58.784 58.000 0.005 0.000 1.381 259 F CB -1.471 37.520 39.000 -0.015 0.000 1.739 259 F HN 0.949 nan 8.300 nan 0.000 0.322 260 G N 0.475 109.340 108.800 0.107 0.000 2.448 260 G HA2 0.577 4.536 3.960 -0.001 0.000 0.285 260 G HA3 0.577 4.536 3.960 -0.001 0.000 0.285 260 G C -0.131 174.827 174.900 0.097 0.000 1.176 260 G CA 0.386 45.524 45.100 0.063 0.000 0.852 260 G HN 0.341 nan 8.290 nan 0.000 0.530 261 T N -2.213 112.394 114.554 0.088 0.000 2.906 261 T HA 0.377 4.726 4.350 -0.001 0.000 0.295 261 T C -0.555 174.317 174.700 0.287 0.000 1.075 261 T CA -0.826 61.375 62.100 0.168 0.000 1.005 261 T CB 1.851 70.677 68.868 -0.070 0.000 1.136 261 T HN 0.592 nan 8.240 nan 0.000 0.498 262 H N 1.592 120.859 119.070 0.328 0.000 3.008 262 H HA 0.171 4.726 4.556 -0.001 0.000 0.268 262 H C 0.310 175.835 175.328 0.329 0.000 1.323 262 H CA 0.105 56.363 56.048 0.351 0.000 1.401 262 H CB -0.028 29.866 29.762 0.219 0.000 1.556 262 H HN 0.886 nan 8.280 nan 0.000 0.502 263 H N 3.325 122.315 119.070 -0.133 0.000 2.654 263 H HA 0.055 4.610 4.556 -0.001 0.000 0.264 263 H C -0.063 175.189 175.328 -0.126 0.000 0.954 263 H CA 0.041 55.988 56.048 -0.169 0.000 1.199 263 H CB 0.875 30.485 29.762 -0.253 0.000 1.446 263 H HN 0.452 nan 8.280 nan 0.000 0.516 264 T N 2.540 116.961 114.554 -0.221 0.000 2.923 264 T HA -0.060 4.289 4.350 -0.001 0.000 0.304 264 T C -0.117 174.514 174.700 -0.116 0.000 1.044 264 T CA 0.660 62.661 62.100 -0.164 0.000 1.141 264 T CB 0.244 69.085 68.868 -0.045 0.000 1.023 264 T HN 0.233 nan 8.240 nan 0.000 0.533 265 K N 3.524 123.816 120.400 -0.180 0.000 2.425 265 K HA 0.614 4.933 4.320 -0.001 0.000 0.259 265 K C -0.417 176.087 176.600 -0.159 0.000 0.978 265 K CA -0.192 55.943 56.287 -0.253 0.000 0.883 265 K CB 1.562 33.651 32.500 -0.685 0.000 1.110 265 K HN 0.534 nan 8.250 nan 0.000 0.436 266 M N 3.392 123.085 119.600 0.154 0.000 2.421 266 M HA 0.500 4.979 4.480 -0.001 0.000 0.287 266 M C -1.876 174.645 176.300 0.368 0.000 1.183 266 M CA -0.589 54.843 55.300 0.221 0.000 0.916 266 M CB 1.761 34.299 32.600 -0.104 0.000 1.701 266 M HN 0.549 nan 8.290 nan 0.000 0.470 267 M N 5.526 125.304 119.600 0.296 0.000 2.311 267 M HA 0.508 4.987 4.480 -0.001 0.000 0.325 267 M C -1.505 174.831 176.300 0.060 0.000 1.061 267 M CA -0.663 54.748 55.300 0.185 0.000 0.957 267 M CB 1.687 34.351 32.600 0.107 0.000 1.646 267 M HN 0.558 nan 8.290 nan 0.000 0.434 268 L N 5.094 126.271 121.223 -0.077 0.000 2.287 268 L HA 0.598 4.937 4.340 -0.001 0.000 0.287 268 L C -0.999 175.720 176.870 -0.253 0.000 1.022 268 L CA -0.569 54.135 54.840 -0.226 0.000 0.814 268 L CB 1.115 42.844 42.059 -0.551 0.000 1.217 268 L HN 0.665 nan 8.230 nan 0.000 0.420 269 L N 5.215 126.342 121.223 -0.160 0.000 2.353 269 L HA 0.402 4.742 4.340 -0.001 0.000 0.270 269 L C -0.605 175.993 176.870 -0.453 0.000 1.003 269 L CA -0.508 54.158 54.840 -0.290 0.000 0.862 269 L CB 1.795 43.622 42.059 -0.387 0.000 1.221 269 L HN 0.421 nan 8.230 nan 0.000 0.430 270 L N 4.196 125.350 121.223 -0.116 0.000 2.281 270 L HA 0.471 4.810 4.340 -0.001 0.000 0.285 270 L C -0.898 175.847 176.870 -0.209 0.000 1.074 270 L CA 0.339 55.109 54.840 -0.116 0.000 0.817 270 L CB 0.144 42.248 42.059 0.075 0.000 1.168 270 L HN 0.229 nan 8.230 nan 0.000 0.434 271 Y N 2.239 122.578 120.300 0.064 0.000 2.621 271 Y HA 0.393 4.942 4.550 -0.001 0.000 0.334 271 Y C 1.285 177.216 175.900 0.053 0.000 1.074 271 Y CA -0.883 57.229 58.100 0.019 0.000 1.149 271 Y CB 0.837 39.305 38.460 0.013 0.000 1.302 271 Y HN 0.606 nan 8.280 nan 0.000 0.501 272 E N 0.212 120.542 120.200 0.216 0.000 2.110 272 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 272 E C 0.818 177.511 176.600 0.155 0.000 0.988 272 E CA 1.810 58.296 56.400 0.144 0.000 0.804 272 E CB 0.080 29.840 29.700 0.100 0.000 0.745 272 E HN 0.697 nan 8.360 nan 0.000 0.458 273 E N -0.688 119.616 120.200 0.173 0.000 2.442 273 E HA 0.147 4.496 4.350 -0.001 0.000 0.195 273 E C 0.576 177.300 176.600 0.207 0.000 1.030 273 E CA 0.431 56.914 56.400 0.138 0.000 0.869 273 E CB 1.054 30.790 29.700 0.059 0.000 0.857 273 E HN 0.258 nan 8.360 nan 0.000 0.505 274 G N -0.237 108.756 108.800 0.322 0.000 2.455 274 G HA2 0.280 4.239 3.960 -0.001 0.000 0.223 274 G HA3 0.280 4.239 3.960 -0.001 0.000 0.223 274 G C -2.085 173.008 174.900 0.322 0.000 1.226 274 G CA -0.724 44.615 45.100 0.399 0.000 0.948 274 G HN 0.045 nan 8.290 nan 0.000 0.478 275 L N 0.133 121.487 121.223 0.219 0.000 2.422 275 L HA 0.929 5.268 4.340 -0.001 0.000 0.264 275 L C -0.303 176.633 176.870 0.111 0.000 0.984 275 L CA -0.680 54.151 54.840 -0.016 0.000 0.819 275 L CB 2.193 44.040 42.059 -0.353 0.000 1.330 275 L HN 0.816 nan 8.230 nan 0.000 0.410 276 R N 3.189 123.678 120.500 -0.018 0.000 2.670 276 R HA 0.839 5.178 4.340 -0.001 0.000 0.289 276 R C -1.831 174.501 176.300 0.054 0.000 0.965 276 R CA -0.700 55.406 56.100 0.010 0.000 0.899 276 R CB 2.078 32.455 30.300 0.129 0.000 1.173 276 R HN 0.558 nan 8.270 nan 0.000 0.456 277 V N 4.456 124.432 119.914 0.104 0.000 2.459 277 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 277 V C -0.573 175.590 176.094 0.116 0.000 1.029 277 V CA -0.722 61.706 62.300 0.214 0.000 0.874 277 V CB 1.839 33.975 31.823 0.521 0.000 0.985 277 V HN 0.475 nan 8.190 nan 0.000 0.438 278 V N 6.445 126.465 119.914 0.176 0.000 2.444 278 V HA 0.548 4.667 4.120 -0.001 0.000 0.294 278 V C -0.374 175.962 176.094 0.404 0.000 1.022 278 V CA -0.380 62.045 62.300 0.207 0.000 0.850 278 V CB 1.754 33.643 31.823 0.110 0.000 0.992 278 V HN 0.694 nan 8.190 nan 0.000 0.426 279 I N 5.691 126.595 120.570 0.557 0.000 2.406 279 I HA 0.685 4.854 4.170 -0.001 0.000 0.290 279 I C -0.095 176.341 176.117 0.532 0.000 0.999 279 I CA -0.230 61.371 61.300 0.501 0.000 1.124 279 I CB 1.593 39.875 38.000 0.470 0.000 1.289 279 I HN 1.007 nan 8.210 nan 0.000 0.441 280 H N 1.323 120.540 119.070 0.245 0.000 3.110 280 H HA 0.510 5.065 4.556 -0.001 0.000 0.277 280 H C -0.155 175.248 175.328 0.125 0.000 1.571 280 H CA -0.291 55.880 56.048 0.205 0.000 1.206 280 H CB 1.280 31.141 29.762 0.165 0.000 1.852 280 H HN 0.334 nan 8.280 nan 0.000 0.629 281 T N -2.208 112.365 114.554 0.032 0.000 3.043 281 T HA 0.362 4.712 4.350 -0.001 0.000 0.272 281 T C -0.169 174.531 174.700 -0.001 0.000 0.990 281 T CA -0.121 61.967 62.100 -0.020 0.000 0.897 281 T CB -0.197 68.725 68.868 0.090 0.000 1.111 281 T HN 0.405 nan 8.240 nan 0.000 0.529 282 S N 2.576 118.239 115.700 -0.061 0.000 2.541 282 S HA 0.473 4.942 4.470 -0.001 0.000 0.283 282 S C 0.064 174.654 174.600 -0.016 0.000 1.196 282 S CA -0.849 57.222 58.200 -0.214 0.000 1.062 282 S CB 0.829 63.478 63.200 -0.919 0.000 1.009 282 S HN 0.388 nan 8.310 nan 0.000 0.502 283 N N 1.405 120.051 118.700 -0.089 0.000 2.399 283 N HA 0.165 4.904 4.740 -0.001 0.000 0.250 283 N C -0.395 175.233 175.510 0.196 0.000 1.272 283 N CA -0.116 52.934 53.050 -0.001 0.000 0.928 283 N CB 0.500 38.947 38.487 -0.067 0.000 1.158 283 N HN 0.480 nan 8.380 nan 0.000 0.463 284 L N 2.565 123.854 121.223 0.110 0.000 2.648 284 L HA 0.355 4.694 4.340 -0.001 0.000 0.238 284 L C 0.196 177.103 176.870 0.061 0.000 1.316 284 L CA -0.115 54.924 54.840 0.332 0.000 1.241 284 L CB -0.927 41.322 42.059 0.318 0.000 1.499 284 L HN 0.335 nan 8.230 nan 0.000 0.411 285 I N -4.910 115.439 120.570 -0.370 0.000 2.894 285 I HA 0.294 4.463 4.170 -0.001 0.000 0.302 285 I C 1.126 176.552 176.117 -1.152 0.000 1.188 285 I CA -0.868 60.006 61.300 -0.710 0.000 1.014 285 I CB 1.804 39.640 38.000 -0.274 0.000 1.242 285 I HN 0.128 nan 8.210 nan 0.000 0.430 286 H N 4.213 122.433 119.070 -1.416 0.000 2.352 286 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 286 H C 1.671 176.831 175.328 -0.280 0.000 1.097 286 H CA 2.723 58.161 56.048 -1.017 0.000 1.311 286 H CB 0.448 29.852 29.762 -0.595 0.000 1.377 286 H HN 0.846 nan 8.280 nan 0.000 0.504 287 A N 0.360 123.084 122.820 -0.161 0.000 2.066 287 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 287 A C 1.936 179.456 177.584 -0.107 0.000 1.157 287 A CA 1.306 53.319 52.037 -0.039 0.000 0.670 287 A CB -0.247 18.772 19.000 0.032 0.000 0.804 287 A HN 0.412 nan 8.150 nan 0.000 0.453 288 D N -1.952 118.342 120.400 -0.176 0.000 2.312 288 D HA -0.075 4.564 4.640 -0.001 0.000 0.211 288 D C 0.642 176.754 176.300 -0.314 0.000 0.964 288 D CA 0.862 54.685 54.000 -0.296 0.000 0.877 288 D CB -0.103 40.459 40.800 -0.396 0.000 0.924 288 D HN 0.742 nan 8.370 nan 0.000 0.515 289 W N -1.555 119.636 121.300 -0.182 0.000 2.862 289 W HA 0.227 4.886 4.660 -0.001 0.000 0.376 289 W C 1.598 178.131 176.519 0.024 0.000 1.028 289 W CA -0.445 56.862 57.345 -0.064 0.000 1.757 289 W CB 0.017 29.457 29.460 -0.033 0.000 1.128 289 W HN 0.010 nan 8.180 nan 0.000 0.566 290 H N 0.246 119.302 119.070 -0.024 0.000 2.315 290 H HA 0.189 4.745 4.556 -0.001 0.000 0.318 290 H C 1.061 176.399 175.328 0.017 0.000 1.068 290 H CA 1.647 57.671 56.048 -0.040 0.000 1.465 290 H CB 0.336 30.015 29.762 -0.137 0.000 1.475 290 H HN -0.008 nan 8.280 nan 0.000 0.597 291 Q N 0.225 119.975 119.800 -0.083 0.000 2.106 291 Q HA 0.239 4.578 4.340 -0.001 0.000 0.273 291 Q C -0.796 175.138 176.000 -0.110 0.000 0.853 291 Q CA -0.184 55.531 55.803 -0.148 0.000 1.118 291 Q CB 1.332 29.971 28.738 -0.166 0.000 1.240 291 Q HN 0.204 nan 8.270 nan 0.000 0.445 292 K N 0.535 120.868 120.400 -0.111 0.000 2.156 292 K HA 0.438 4.758 4.320 -0.001 0.000 0.250 292 K C -0.357 176.165 176.600 -0.129 0.000 0.955 292 K CA -0.596 55.600 56.287 -0.151 0.000 0.855 292 K CB 1.787 34.181 32.500 -0.177 0.000 1.101 292 K HN -0.142 nan 8.250 nan 0.000 0.434 293 T N 3.282 117.744 114.554 -0.152 0.000 2.729 293 T HA 0.147 4.496 4.350 -0.001 0.000 0.296 293 T C -0.263 174.390 174.700 -0.080 0.000 0.928 293 T CA -0.396 61.659 62.100 -0.074 0.000 1.045 293 T CB 0.417 69.302 68.868 0.028 0.000 0.902 293 T HN 0.276 nan 8.240 nan 0.000 0.500 294 Q N 1.466 121.227 119.800 -0.065 0.000 2.433 294 Q HA 0.649 4.988 4.340 -0.001 0.000 0.279 294 Q C -0.145 175.857 176.000 0.002 0.000 1.105 294 Q CA -0.983 54.786 55.803 -0.057 0.000 0.815 294 Q CB 2.797 31.400 28.738 -0.224 0.000 1.403 294 Q HN 0.757 nan 8.270 nan 0.000 0.435 295 G N 0.712 109.572 108.800 0.100 0.000 2.448 295 G HA2 0.745 4.705 3.960 -0.001 0.000 0.324 295 G HA3 0.745 4.705 3.960 -0.001 0.000 0.324 295 G C -0.866 174.163 174.900 0.215 0.000 1.203 295 G CA -0.426 44.767 45.100 0.155 0.000 0.954 295 G HN 0.414 nan 8.290 nan 0.000 0.480 296 I N 0.419 121.098 120.570 0.182 0.000 2.533 296 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 296 I C -1.333 175.109 176.117 0.542 0.000 1.056 296 I CA -0.631 60.877 61.300 0.346 0.000 1.057 296 I CB 2.725 40.866 38.000 0.234 0.000 1.240 296 I HN 0.598 nan 8.210 nan 0.000 0.423 297 W N 8.039 129.612 121.300 0.454 0.000 2.429 297 W HA 0.647 5.306 4.660 -0.001 0.000 0.314 297 W C -1.726 175.016 176.519 0.372 0.000 1.062 297 W CA -0.660 56.978 57.345 0.489 0.000 1.211 297 W CB 0.917 30.661 29.460 0.474 0.000 1.305 297 W HN 0.264 nan 8.180 nan 0.000 0.476 298 L N 7.305 128.308 121.223 -0.366 0.000 2.280 298 L HA 0.284 4.623 4.340 -0.001 0.000 0.287 298 L C 0.902 177.092 176.870 -1.133 0.000 1.023 298 L CA -0.752 53.782 54.840 -0.510 0.000 0.819 298 L CB 1.198 43.204 42.059 -0.088 0.000 1.212 298 L HN 0.631 nan 8.230 nan 0.000 0.420 299 S N 4.739 119.653 115.700 -1.309 0.000 2.589 299 S HA 0.440 4.909 4.470 -0.001 0.000 0.265 299 S C -2.308 171.907 174.600 -0.642 0.000 1.342 299 S CA -1.019 56.493 58.200 -1.146 0.000 1.005 299 S CB 0.649 63.380 63.200 -0.782 0.000 0.909 299 S HN 0.359 nan 8.310 nan 0.000 0.555 300 P HA 0.211 nan 4.420 nan 0.000 0.274 300 P C -0.500 176.483 177.300 -0.528 0.000 1.256 300 P CA -0.772 62.086 63.100 -0.404 0.000 0.795 300 P CB 0.134 31.692 31.700 -0.236 0.000 1.038 301 L N 1.684 122.746 121.223 -0.268 0.000 2.433 301 L HA 0.153 4.492 4.340 -0.001 0.000 0.275 301 L C -0.868 175.963 176.870 -0.065 0.000 1.128 301 L CA -0.135 54.624 54.840 -0.135 0.000 0.875 301 L CB -1.462 40.571 42.059 -0.044 0.000 1.171 301 L HN 0.115 nan 8.230 nan 0.000 0.463 302 Y N 7.347 127.724 120.300 0.127 0.000 2.404 302 Y HA 0.397 4.947 4.550 -0.001 0.000 0.344 302 Y C -1.875 174.165 175.900 0.234 0.000 0.995 302 Y CA -2.942 55.252 58.100 0.157 0.000 1.201 302 Y CB -0.164 38.396 38.460 0.167 0.000 1.151 302 Y HN 0.565 nan 8.280 nan 0.000 0.517 303 P HA 0.123 nan 4.420 nan 0.000 0.274 303 P C -0.059 177.373 177.300 0.219 0.000 1.231 303 P CA -0.486 62.761 63.100 0.246 0.000 0.790 303 P CB 0.936 32.721 31.700 0.142 0.000 0.951 304 R N 1.647 122.187 120.500 0.066 0.000 2.590 304 R HA 0.230 4.569 4.340 -0.001 0.000 0.274 304 R C 0.355 176.583 176.300 -0.120 0.000 1.061 304 R CA -0.422 55.517 56.100 -0.267 0.000 1.081 304 R CB -0.042 30.119 30.300 -0.231 0.000 0.984 304 R HN 0.512 nan 8.270 nan 0.000 0.448 305 I N 2.883 123.369 120.570 -0.140 0.000 2.533 305 I HA -0.012 4.157 4.170 -0.001 0.000 0.284 305 I C 0.764 176.846 176.117 -0.058 0.000 1.109 305 I CA 0.039 61.306 61.300 -0.055 0.000 1.412 305 I CB 1.095 39.078 38.000 -0.029 0.000 1.396 305 I HN 0.655 nan 8.210 nan 0.000 0.543 306 A N 4.489 127.286 122.820 -0.038 0.000 2.583 306 A HA 0.019 4.338 4.320 -0.001 0.000 0.249 306 A C 1.440 178.988 177.584 -0.060 0.000 1.035 306 A CA 0.727 52.739 52.037 -0.041 0.000 0.777 306 A CB -0.536 18.445 19.000 -0.032 0.000 0.942 306 A HN 0.975 nan 8.150 nan 0.000 0.516 307 D N 2.243 122.612 120.400 -0.052 0.000 2.332 307 D HA 0.062 4.701 4.640 -0.001 0.000 0.209 307 D C 1.152 177.409 176.300 -0.071 0.000 0.988 307 D CA 1.666 55.634 54.000 -0.055 0.000 0.912 307 D CB -0.143 40.634 40.800 -0.038 0.000 0.899 307 D HN 1.294 nan 8.370 nan 0.000 0.477 308 G N -1.331 107.416 108.800 -0.088 0.000 4.864 308 G HA2 0.454 4.414 3.960 -0.001 0.000 0.280 308 G HA3 0.454 4.414 3.960 -0.001 0.000 0.280 308 G C -0.137 174.629 174.900 -0.223 0.000 1.239 308 G CA 0.717 45.739 45.100 -0.129 0.000 0.951 308 G HN 0.425 nan 8.290 nan 0.000 0.583 309 T N -0.257 114.143 114.554 -0.256 0.000 2.906 309 T HA 0.492 4.841 4.350 -0.001 0.000 0.295 309 T C -1.257 173.228 174.700 -0.358 0.000 1.061 309 T CA -0.532 61.373 62.100 -0.325 0.000 1.000 309 T CB 0.976 69.775 68.868 -0.114 0.000 1.103 309 T HN 0.319 nan 8.240 nan 0.000 0.486 310 H N 2.936 122.015 119.070 0.015 0.000 2.724 310 H HA 0.569 5.125 4.556 -0.001 0.000 0.278 310 H C -0.175 175.168 175.328 0.024 0.000 1.159 310 H CA -0.727 55.331 56.048 0.017 0.000 1.254 310 H CB 0.138 29.909 29.762 0.015 0.000 1.412 310 H HN 0.380 nan 8.280 nan 0.000 0.488 311 K N -0.128 120.333 120.400 0.101 0.000 2.508 311 K HA 0.379 4.698 4.320 -0.001 0.000 0.260 311 K C 0.316 176.966 176.600 0.082 0.000 0.949 311 K CA -0.869 55.470 56.287 0.086 0.000 0.834 311 K CB 1.847 34.387 32.500 0.066 0.000 1.365 311 K HN 0.342 nan 8.250 nan 0.000 0.437 312 S N 0.386 116.136 115.700 0.084 0.000 2.406 312 S HA 0.035 4.504 4.470 -0.001 0.000 0.228 312 S C 1.544 176.198 174.600 0.091 0.000 1.020 312 S CA 0.686 58.942 58.200 0.093 0.000 0.965 312 S CB -0.692 62.564 63.200 0.093 0.000 0.798 312 S HN 1.302 nan 8.310 nan 0.000 0.488 313 G N 0.854 109.698 108.800 0.074 0.000 2.203 313 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.263 313 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.263 313 G C -0.159 174.772 174.900 0.053 0.000 1.012 313 G CA 0.528 45.666 45.100 0.064 0.000 0.749 313 G HN 0.752 nan 8.290 nan 0.000 0.512 314 E N 0.718 120.957 120.200 0.064 0.000 2.277 314 E HA 0.656 5.005 4.350 -0.001 0.000 0.274 314 E C 0.758 177.379 176.600 0.036 0.000 1.022 314 E CA 0.108 56.548 56.400 0.068 0.000 0.853 314 E CB 0.881 30.645 29.700 0.107 0.000 1.086 314 E HN 0.563 nan 8.360 nan 0.000 0.397 315 S N 3.216 118.922 115.700 0.011 0.000 2.687 315 S HA 0.440 4.910 4.470 -0.001 0.000 0.283 315 S C -1.733 172.765 174.600 -0.170 0.000 1.170 315 S CA -1.099 57.070 58.200 -0.052 0.000 1.008 315 S CB 1.269 64.438 63.200 -0.053 0.000 1.026 315 S HN 0.483 nan 8.310 nan 0.000 0.541 316 P HA -0.110 nan 4.420 nan 0.000 0.220 316 P C 1.318 178.310 177.300 -0.514 0.000 1.144 316 P CA 1.614 64.543 63.100 -0.284 0.000 0.800 316 P CB -0.640 30.968 31.700 -0.154 0.000 0.772 317 T N -5.851 108.384 114.554 -0.533 0.000 3.129 317 T HA 0.022 4.371 4.350 -0.001 0.000 0.251 317 T C 0.522 174.972 174.700 -0.417 0.000 1.117 317 T CA 0.038 61.642 62.100 -0.827 0.000 1.034 317 T CB -1.207 66.951 68.868 -1.184 0.000 0.968 317 T HN 0.230 nan 8.240 nan 0.000 0.526 318 H N -1.673 117.344 119.070 -0.088 0.000 2.992 318 H HA -0.186 4.370 4.556 -0.001 0.000 0.266 318 H C 0.602 175.934 175.328 0.006 0.000 1.200 318 H CA 0.508 56.550 56.048 -0.011 0.000 1.135 318 H CB -2.374 27.394 29.762 0.010 0.000 1.282 318 H HN 0.439 nan 8.280 nan 0.000 0.351 319 F N 1.665 121.575 119.950 -0.066 0.000 2.069 319 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 319 F C 2.493 178.284 175.800 -0.016 0.000 1.113 319 F CA 2.334 60.299 58.000 -0.059 0.000 1.214 319 F CB -0.110 38.843 39.000 -0.079 0.000 0.978 319 F HN 0.190 nan 8.300 nan 0.000 0.474 320 K N 0.333 120.837 120.400 0.172 0.000 2.001 320 K HA -0.244 4.075 4.320 -0.001 0.000 0.214 320 K C 2.227 178.813 176.600 -0.023 0.000 1.050 320 K CA 1.738 58.060 56.287 0.059 0.000 0.934 320 K CB -0.662 31.871 32.500 0.055 0.000 0.718 320 K HN 0.304 nan 8.250 nan 0.000 0.443 321 A N 0.996 123.828 122.820 0.020 0.000 1.940 321 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 321 A C 1.750 179.317 177.584 -0.029 0.000 1.176 321 A CA 2.048 54.089 52.037 0.006 0.000 0.631 321 A CB -0.871 18.146 19.000 0.029 0.000 0.814 321 A HN 0.610 nan 8.150 nan 0.000 0.446 322 N N -0.702 117.959 118.700 -0.065 0.000 2.188 322 N HA -0.098 4.641 4.740 -0.001 0.000 0.184 322 N C 1.632 177.082 175.510 -0.100 0.000 1.018 322 N CA 1.089 54.078 53.050 -0.101 0.000 0.858 322 N CB -0.176 38.232 38.487 -0.131 0.000 0.989 322 N HN 0.409 nan 8.380 nan 0.000 0.426 323 L N 1.330 122.412 121.223 -0.235 0.000 2.056 323 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 323 L C 1.783 178.677 176.870 0.039 0.000 1.078 323 L CA 1.304 56.036 54.840 -0.181 0.000 0.749 323 L CB -0.326 41.520 42.059 -0.355 0.000 0.901 323 L HN 0.156 nan 8.230 nan 0.000 0.433 324 I N -0.975 119.595 120.570 -0.000 0.000 2.208 324 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 324 I C 2.320 178.511 176.117 0.123 0.000 1.097 324 I CA 1.484 62.805 61.300 0.034 0.000 1.363 324 I CB -0.354 37.604 38.000 -0.070 0.000 1.051 324 I HN 0.222 nan 8.210 nan 0.000 0.413 325 S N -0.368 115.412 115.700 0.133 0.000 2.383 325 S HA -0.206 4.263 4.470 -0.001 0.000 0.227 325 S C 1.904 176.735 174.600 0.384 0.000 1.026 325 S CA 0.981 59.304 58.200 0.205 0.000 0.981 325 S CB -0.418 62.848 63.200 0.111 0.000 0.818 325 S HN 0.448 nan 8.310 nan 0.000 0.472 326 Y N 2.424 122.902 120.300 0.296 0.000 2.145 326 Y HA -0.085 4.464 4.550 -0.002 0.000 0.286 326 Y C 1.806 177.952 175.900 0.411 0.000 1.145 326 Y CA 1.339 59.682 58.100 0.405 0.000 1.148 326 Y CB -0.424 38.190 38.460 0.256 0.000 0.981 326 Y HN 0.140 nan 8.280 nan 0.000 0.507 327 L N -1.100 120.284 121.223 0.269 0.000 2.156 327 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 327 L C 2.254 179.274 176.870 0.249 0.000 1.095 327 L CA 1.536 56.506 54.840 0.217 0.000 0.770 327 L CB -0.847 41.325 42.059 0.188 0.000 0.914 327 L HN 0.165 nan 8.230 nan 0.000 0.439 328 T N 0.131 114.818 114.554 0.220 0.000 2.833 328 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 328 T C 1.951 176.772 174.700 0.203 0.000 1.054 328 T CA 1.217 63.438 62.100 0.201 0.000 1.135 328 T CB -0.133 68.845 68.868 0.185 0.000 0.869 328 T HN 0.445 nan 8.240 nan 0.000 0.466 329 A N 0.015 122.950 122.820 0.192 0.000 2.121 329 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 329 A C 1.787 179.421 177.584 0.083 0.000 1.154 329 A CA 0.928 53.018 52.037 0.089 0.000 0.679 329 A CB -0.746 18.191 19.000 -0.105 0.000 0.795 329 A HN 0.556 nan 8.150 nan 0.000 0.458 330 Y N -1.131 119.189 120.300 0.033 0.000 2.373 330 Y HA -0.025 4.525 4.550 -0.001 0.000 0.293 330 Y C 1.178 177.110 175.900 0.052 0.000 1.129 330 Y CA 0.785 58.925 58.100 0.067 0.000 1.226 330 Y CB -0.142 38.323 38.460 0.009 0.000 1.000 330 Y HN 0.434 nan 8.280 nan 0.000 0.549 331 N N -0.560 118.269 118.700 0.215 0.000 2.758 331 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 331 N C -1.065 174.517 175.510 0.119 0.000 1.076 331 N CA 0.662 53.794 53.050 0.138 0.000 0.696 331 N CB -1.131 37.416 38.487 0.099 0.000 0.979 331 N HN 0.328 nan 8.380 nan 0.000 0.550 332 A N 0.029 122.924 122.820 0.125 0.000 2.318 332 A HA 0.685 5.004 4.320 -0.001 0.000 0.317 332 A C -1.078 176.542 177.584 0.061 0.000 1.159 332 A CA -1.141 50.941 52.037 0.077 0.000 0.799 332 A CB 1.399 20.428 19.000 0.049 0.000 1.194 332 A HN 0.048 nan 8.150 nan 0.000 0.479 333 P HA -0.209 nan 4.420 nan 0.000 0.215 333 P C 1.464 178.794 177.300 0.050 0.000 1.157 333 P CA 2.255 65.382 63.100 0.046 0.000 0.874 333 P CB -0.050 31.670 31.700 0.033 0.000 0.790 334 S N -0.385 115.342 115.700 0.045 0.000 2.447 334 S HA -0.045 4.424 4.470 -0.001 0.000 0.233 334 S C 2.057 176.752 174.600 0.159 0.000 1.006 334 S CA 0.756 59.002 58.200 0.075 0.000 0.957 334 S CB -1.391 61.841 63.200 0.055 0.000 0.773 334 S HN 0.112 nan 8.310 nan 0.000 0.507 335 L N 0.339 121.630 121.223 0.113 0.000 2.341 335 L HA 0.167 4.506 4.340 -0.001 0.000 0.214 335 L C 2.575 179.567 176.870 0.204 0.000 1.115 335 L CA 0.710 55.655 54.840 0.175 0.000 0.820 335 L CB -0.300 41.773 42.059 0.023 0.000 0.944 335 L HN 0.232 nan 8.230 nan 0.000 0.452 336 K N 0.690 121.172 120.400 0.137 0.000 2.148 336 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 336 K C 1.928 178.592 176.600 0.107 0.000 1.050 336 K CA 1.277 57.639 56.287 0.125 0.000 0.942 336 K CB 0.026 32.582 32.500 0.093 0.000 0.724 336 K HN 0.193 nan 8.250 nan 0.000 0.446 337 E N -0.620 119.613 120.200 0.055 0.000 2.077 337 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 337 E C 2.104 178.639 176.600 -0.108 0.000 0.989 337 E CA 1.291 57.653 56.400 -0.064 0.000 0.800 337 E CB -0.530 29.064 29.700 -0.175 0.000 0.746 337 E HN 0.459 nan 8.360 nan 0.000 0.452 338 W N 1.287 122.625 121.300 0.063 0.000 2.363 338 W HA -0.039 4.620 4.660 -0.001 0.000 0.296 338 W C 2.346 178.914 176.519 0.081 0.000 1.212 338 W CA 0.401 57.792 57.345 0.077 0.000 1.260 338 W CB -0.391 29.130 29.460 0.101 0.000 1.131 338 W HN -0.018 nan 8.180 nan 0.000 0.530 339 I N 0.147 120.882 120.570 0.275 0.000 2.208 339 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 339 I C 1.889 178.113 176.117 0.177 0.000 1.097 339 I CA 1.497 62.899 61.300 0.170 0.000 1.363 339 I CB -0.461 37.637 38.000 0.163 0.000 1.051 339 I HN -0.109 nan 8.210 nan 0.000 0.413 340 D N 0.205 120.729 120.400 0.207 0.000 2.117 340 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 340 D C 2.343 178.755 176.300 0.187 0.000 0.987 340 D CA 1.102 55.236 54.000 0.223 0.000 0.829 340 D CB -0.347 40.517 40.800 0.106 0.000 0.961 340 D HN 0.123 nan 8.370 nan 0.000 0.460 341 V N 0.954 120.936 119.914 0.113 0.000 2.332 341 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 341 V C 2.456 178.732 176.094 0.304 0.000 1.055 341 V CA 1.188 63.582 62.300 0.157 0.000 1.038 341 V CB -0.373 31.447 31.823 -0.005 0.000 0.651 341 V HN 0.188 nan 8.190 nan 0.000 0.450 342 I N -1.077 119.628 120.570 0.224 0.000 2.315 342 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 342 I C 2.539 178.751 176.117 0.157 0.000 1.117 342 I CA 1.232 62.634 61.300 0.170 0.000 1.404 342 I CB -0.573 37.476 38.000 0.082 0.000 1.071 342 I HN 0.352 nan 8.210 nan 0.000 0.419 343 H N 1.295 120.458 119.070 0.155 0.000 2.390 343 H HA -0.151 4.404 4.556 -0.001 0.000 0.298 343 H C 1.854 177.243 175.328 0.101 0.000 1.106 343 H CA 1.317 57.430 56.048 0.110 0.000 1.297 343 H CB -0.053 29.759 29.762 0.083 0.000 1.375 343 H HN 0.325 nan 8.280 nan 0.000 0.509 344 K N 0.309 120.861 120.400 0.254 0.000 2.444 344 K HA 0.010 4.329 4.320 -0.001 0.000 0.193 344 K C -0.171 176.386 176.600 -0.071 0.000 1.024 344 K CA 0.066 56.403 56.287 0.083 0.000 1.077 344 K CB 0.290 32.804 32.500 0.023 0.000 0.833 344 K HN 0.323 nan 8.250 nan 0.000 0.517 345 H N -0.652 118.472 119.070 0.090 0.000 2.616 345 H HA 0.145 4.700 4.556 -0.001 0.000 0.353 345 H C -0.819 174.536 175.328 0.045 0.000 1.170 345 H CA -0.995 55.104 56.048 0.085 0.000 1.212 345 H CB 1.266 31.103 29.762 0.125 0.000 1.653 345 H HN -0.152 nan 8.280 nan 0.000 0.537 346 D N 1.778 122.279 120.400 0.169 0.000 2.428 346 D HA 0.097 4.737 4.640 -0.001 0.000 0.221 346 D C -0.374 175.962 176.300 0.060 0.000 1.123 346 D CA -0.267 53.794 54.000 0.103 0.000 0.869 346 D CB 0.507 41.374 40.800 0.111 0.000 1.032 346 D HN 0.291 nan 8.370 nan 0.000 0.506 347 L N 3.022 124.184 121.223 -0.103 0.000 2.741 347 L HA 0.088 4.427 4.340 -0.001 0.000 0.237 347 L C 2.182 179.041 176.870 -0.019 0.000 1.178 347 L CA 0.106 54.739 54.840 -0.344 0.000 0.973 347 L CB -0.334 41.386 42.059 -0.564 0.000 1.255 347 L HN 0.386 nan 8.230 nan 0.000 0.498 348 S N -1.366 114.366 115.700 0.054 0.000 2.442 348 S HA -0.132 4.337 4.470 -0.001 0.000 0.236 348 S C 1.502 176.144 174.600 0.070 0.000 1.007 348 S CA 0.833 59.066 58.200 0.055 0.000 0.965 348 S CB -0.179 63.053 63.200 0.054 0.000 0.773 348 S HN 0.449 nan 8.310 nan 0.000 0.504 349 E N 1.644 121.923 120.200 0.130 0.000 2.482 349 E HA 0.039 4.388 4.350 -0.001 0.000 0.196 349 E C 0.050 176.719 176.600 0.115 0.000 1.047 349 E CA 0.300 56.769 56.400 0.116 0.000 0.869 349 E CB -0.554 29.221 29.700 0.123 0.000 0.836 349 E HN 0.507 nan 8.360 nan 0.000 0.520 350 T N 2.781 117.414 114.554 0.131 0.000 2.829 350 T HA 0.017 4.366 4.350 -0.001 0.000 0.293 350 T C 1.014 175.695 174.700 -0.031 0.000 0.970 350 T CA 0.109 62.245 62.100 0.061 0.000 1.168 350 T CB -0.113 68.691 68.868 -0.107 0.000 0.911 350 T HN 0.345 nan 8.240 nan 0.000 0.535 351 N N 1.097 119.803 118.700 0.010 0.000 2.234 351 N HA 0.240 4.979 4.740 -0.001 0.000 0.227 351 N C 0.107 175.577 175.510 -0.067 0.000 1.151 351 N CA -0.522 52.517 53.050 -0.018 0.000 0.865 351 N CB 0.421 38.954 38.487 0.075 0.000 1.066 351 N HN 0.423 nan 8.380 nan 0.000 0.515 352 V N -2.535 117.248 119.914 -0.219 0.000 3.019 352 V HA 0.581 4.700 4.120 -0.001 0.000 0.317 352 V C -1.075 174.833 176.094 -0.310 0.000 1.094 352 V CA -1.137 60.977 62.300 -0.311 0.000 1.000 352 V CB 0.825 32.210 31.823 -0.730 0.000 1.060 352 V HN -0.053 nan 8.190 nan 0.000 0.443 353 Y N 1.389 121.593 120.300 -0.159 0.000 2.361 353 Y HA 0.688 5.237 4.550 -0.001 0.000 0.332 353 Y C -0.046 175.807 175.900 -0.078 0.000 1.101 353 Y CA -0.644 57.412 58.100 -0.073 0.000 1.137 353 Y CB 1.804 40.199 38.460 -0.109 0.000 1.207 353 Y HN 0.649 nan 8.280 nan 0.000 0.463 354 L N 4.756 126.032 121.223 0.088 0.000 2.292 354 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 354 L C -0.880 175.965 176.870 -0.042 0.000 1.065 354 L CA -0.132 54.670 54.840 -0.063 0.000 0.806 354 L CB 0.179 42.051 42.059 -0.312 0.000 1.175 354 L HN 0.477 nan 8.230 nan 0.000 0.431 355 I N 5.119 125.660 120.570 -0.049 0.000 2.411 355 I HA 0.469 4.638 4.170 -0.001 0.000 0.284 355 I C 0.342 176.441 176.117 -0.030 0.000 1.012 355 I CA -0.439 60.852 61.300 -0.015 0.000 1.119 355 I CB 1.523 39.539 38.000 0.027 0.000 1.261 355 I HN 0.714 nan 8.210 nan 0.000 0.448 356 G N 3.495 112.334 108.800 0.065 0.000 2.473 356 G HA2 0.690 4.650 3.960 -0.001 0.000 0.321 356 G HA3 0.690 4.650 3.960 -0.001 0.000 0.321 356 G C -1.073 174.001 174.900 0.289 0.000 1.200 356 G CA -0.387 44.804 45.100 0.150 0.000 0.963 356 G HN 0.477 nan 8.290 nan 0.000 0.483 357 S N -0.590 115.209 115.700 0.164 0.000 2.513 357 S HA 0.843 5.312 4.470 -0.001 0.000 0.299 357 S C -0.137 174.373 174.600 -0.150 0.000 1.087 357 S CA -0.616 57.605 58.200 0.036 0.000 1.012 357 S CB 1.955 65.107 63.200 -0.081 0.000 1.044 357 S HN 1.093 nan 8.310 nan 0.000 0.485 358 T N -0.323 113.896 114.554 -0.559 0.000 2.883 358 T HA 0.656 5.005 4.350 -0.001 0.000 0.301 358 T C -3.417 170.921 174.700 -0.603 0.000 1.158 358 T CA -2.565 59.032 62.100 -0.839 0.000 1.007 358 T CB 1.343 69.525 68.868 -1.144 0.000 1.186 358 T HN 0.174 nan 8.240 nan 0.000 0.499 359 P HA 0.529 nan 4.420 nan 0.000 0.267 359 P C 0.156 177.256 177.300 -0.334 0.000 1.209 359 P CA 0.618 63.465 63.100 -0.423 0.000 0.763 359 P CB 0.500 31.923 31.700 -0.463 0.000 0.816 360 G N 2.264 110.859 108.800 -0.341 0.000 2.328 360 G HA2 0.405 4.364 3.960 -0.001 0.000 0.295 360 G HA3 0.405 4.364 3.960 -0.001 0.000 0.295 360 G C -1.776 172.640 174.900 -0.808 0.000 1.413 360 G CA -0.855 43.767 45.100 -0.798 0.000 0.817 360 G HN 0.335 nan 8.290 nan 0.000 0.546 361 R N -0.270 119.704 120.500 -0.876 0.000 2.409 361 R HA 0.577 4.916 4.340 -0.001 0.000 0.313 361 R C -1.416 174.533 176.300 -0.586 0.000 0.953 361 R CA -0.457 55.339 56.100 -0.507 0.000 0.849 361 R CB 1.362 31.502 30.300 -0.267 0.000 1.171 361 R HN 0.296 nan 8.270 nan 0.000 0.458 362 F N 1.565 121.494 119.950 -0.035 0.000 2.482 362 F HA 0.401 4.927 4.527 -0.002 0.000 0.331 362 F C 0.364 176.137 175.800 -0.044 0.000 1.115 362 F CA -0.622 57.373 58.000 -0.007 0.000 0.955 362 F CB 1.959 40.991 39.000 0.054 0.000 1.136 362 F HN 0.214 nan 8.300 nan 0.000 0.452 363 Q N 1.060 120.944 119.800 0.140 0.000 2.387 363 Q HA 0.638 4.977 4.340 -0.001 0.000 0.273 363 Q C 0.596 176.634 176.000 0.064 0.000 1.089 363 Q CA -0.431 55.408 55.803 0.061 0.000 0.824 363 Q CB 2.490 31.246 28.738 0.029 0.000 1.367 363 Q HN 0.895 nan 8.270 nan 0.000 0.443 364 G N 1.114 109.938 108.800 0.039 0.000 2.622 364 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.307 364 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.307 364 G C 0.858 175.782 174.900 0.041 0.000 1.226 364 G CA 0.650 45.773 45.100 0.038 0.000 0.997 364 G HN 0.904 nan 8.290 nan 0.000 0.551 365 S N -0.102 115.618 115.700 0.032 0.000 2.515 365 S HA 0.038 4.507 4.470 -0.001 0.000 0.231 365 S C 1.974 176.574 174.600 0.000 0.000 0.987 365 S CA 1.694 59.904 58.200 0.015 0.000 0.936 365 S CB 0.098 63.299 63.200 0.002 0.000 0.766 365 S HN 0.696 nan 8.310 nan 0.000 0.528 366 Q N 0.910 120.731 119.800 0.036 0.000 2.369 366 Q HA 0.066 4.405 4.340 -0.001 0.000 0.206 366 Q C 1.880 177.867 176.000 -0.022 0.000 0.963 366 Q CA 0.675 56.506 55.803 0.046 0.000 0.894 366 Q CB -0.106 28.770 28.738 0.231 0.000 0.965 366 Q HN 0.616 nan 8.270 nan 0.000 0.475 367 K N 0.633 121.035 120.400 0.003 0.000 2.103 367 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 367 K C 1.208 177.778 176.600 -0.050 0.000 1.048 367 K CA 1.275 57.511 56.287 -0.086 0.000 0.930 367 K CB 0.083 32.471 32.500 -0.186 0.000 0.716 367 K HN 0.149 nan 8.250 nan 0.000 0.444 368 D N 0.275 120.678 120.400 0.004 0.000 2.378 368 D HA -0.089 4.550 4.640 -0.001 0.000 0.222 368 D C 1.054 177.233 176.300 -0.202 0.000 0.980 368 D CA 0.796 54.785 54.000 -0.018 0.000 0.907 368 D CB -0.259 40.516 40.800 -0.041 0.000 0.899 368 D HN 0.314 nan 8.370 nan 0.000 0.527 369 N N -1.196 117.251 118.700 -0.422 0.000 2.333 369 N HA -0.006 4.733 4.740 -0.001 0.000 0.178 369 N C -0.105 174.791 175.510 -1.023 0.000 1.018 369 N CA 0.387 52.907 53.050 -0.883 0.000 0.882 369 N CB 0.374 38.060 38.487 -1.336 0.000 0.984 369 N HN 0.141 nan 8.380 nan 0.000 0.434 370 W N -0.254 120.892 121.300 -0.257 0.000 3.033 370 W HA 0.547 5.205 4.660 -0.002 0.000 0.336 370 W C 0.611 177.073 176.519 -0.095 0.000 1.173 370 W CA -0.659 56.545 57.345 -0.235 0.000 1.185 370 W CB 0.862 30.040 29.460 -0.470 0.000 1.425 370 W HN 0.022 nan 8.180 nan 0.000 0.536 371 G N 1.022 109.976 108.800 0.257 0.000 2.552 371 G HA2 -0.457 3.502 3.960 -0.001 0.000 0.265 371 G HA3 -0.457 3.502 3.960 -0.001 0.000 0.265 371 G C 0.556 175.776 174.900 0.534 0.000 1.234 371 G CA 1.113 46.415 45.100 0.336 0.000 0.944 371 G HN 1.290 nan 8.290 nan 0.000 0.568 372 H N -1.046 118.437 119.070 0.688 0.000 2.495 372 H HA 0.300 4.855 4.556 -0.002 0.000 0.287 372 H C 2.228 177.682 175.328 0.210 0.000 1.033 372 H CA 1.873 58.154 56.048 0.388 0.000 1.307 372 H CB -0.207 29.662 29.762 0.178 0.000 1.401 372 H HN 0.359 nan 8.280 nan 0.000 0.555 373 F N 1.103 120.883 119.950 -0.285 0.000 2.259 373 F HA 0.045 4.571 4.527 -0.002 0.000 0.298 373 F C 2.649 178.369 175.800 -0.132 0.000 1.088 373 F CA 1.095 58.974 58.000 -0.201 0.000 1.358 373 F CB -0.219 38.648 39.000 -0.221 0.000 1.040 373 F HN 0.181 nan 8.300 nan 0.000 0.505 374 R N 0.664 121.210 120.500 0.076 0.000 2.096 374 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 374 R C 2.004 178.262 176.300 -0.070 0.000 1.127 374 R CA 1.492 57.574 56.100 -0.029 0.000 0.968 374 R CB -1.021 29.259 30.300 -0.033 0.000 0.861 374 R HN 0.327 nan 8.270 nan 0.000 0.440 375 L N 0.633 121.833 121.223 -0.038 0.000 2.072 375 L HA 0.032 4.372 4.340 -0.001 0.000 0.205 375 L C 2.205 178.905 176.870 -0.284 0.000 1.079 375 L CA 2.041 56.779 54.840 -0.170 0.000 0.752 375 L CB -0.604 41.361 42.059 -0.157 0.000 0.906 375 L HN 0.260 nan 8.230 nan 0.000 0.436 376 K N -0.079 120.173 120.400 -0.248 0.000 2.032 376 K HA -0.289 4.030 4.320 -0.001 0.000 0.209 376 K C 2.273 178.709 176.600 -0.273 0.000 1.048 376 K CA 1.906 58.012 56.287 -0.302 0.000 0.927 376 K CB -0.206 32.072 32.500 -0.371 0.000 0.712 376 K HN 0.176 nan 8.250 nan 0.000 0.441 377 K N 0.950 121.217 120.400 -0.222 0.000 2.032 377 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 377 K C 1.894 178.379 176.600 -0.192 0.000 1.048 377 K CA 1.778 57.955 56.287 -0.184 0.000 0.927 377 K CB -0.399 32.024 32.500 -0.130 0.000 0.712 377 K HN 0.283 nan 8.250 nan 0.000 0.441 378 L N 0.152 121.252 121.223 -0.206 0.000 2.093 378 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 378 L C 2.331 179.034 176.870 -0.278 0.000 1.085 378 L CA 0.871 55.581 54.840 -0.218 0.000 0.755 378 L CB -0.339 41.521 42.059 -0.332 0.000 0.904 378 L HN 0.177 nan 8.230 nan 0.000 0.435 379 L N -0.102 120.910 121.223 -0.352 0.000 2.141 379 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 379 L C 2.642 179.354 176.870 -0.264 0.000 1.094 379 L CA 1.163 55.784 54.840 -0.364 0.000 0.763 379 L CB -0.411 41.375 42.059 -0.455 0.000 0.908 379 L HN 0.280 nan 8.230 nan 0.000 0.437 380 K N 0.047 120.295 120.400 -0.252 0.000 2.103 380 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 380 K C 1.388 177.840 176.600 -0.247 0.000 1.052 380 K CA 1.522 57.676 56.287 -0.223 0.000 0.945 380 K CB 0.165 32.541 32.500 -0.207 0.000 0.722 380 K HN 0.186 nan 8.250 nan 0.000 0.443 381 D N -0.632 119.573 120.400 -0.324 0.000 2.271 381 D HA -0.034 4.605 4.640 -0.001 0.000 0.206 381 D C 1.064 176.965 176.300 -0.666 0.000 0.967 381 D CA 0.922 54.610 54.000 -0.519 0.000 0.867 381 D CB 0.270 40.658 40.800 -0.686 0.000 0.960 381 D HN 0.372 nan 8.370 nan 0.000 0.509 382 H N -1.146 117.812 119.070 -0.188 0.000 3.233 382 H HA 0.531 5.086 4.556 -0.001 0.000 0.263 382 H C 0.189 175.428 175.328 -0.149 0.000 1.168 382 H CA -0.096 55.852 56.048 -0.166 0.000 1.159 382 H CB 1.072 30.674 29.762 -0.267 0.000 1.593 382 H HN -0.025 nan 8.280 nan 0.000 0.580 383 A N 0.764 123.528 122.820 -0.094 0.000 2.299 383 A HA 0.646 4.965 4.320 -0.001 0.000 0.332 383 A C -0.102 177.417 177.584 -0.110 0.000 1.131 383 A CA -0.432 51.551 52.037 -0.090 0.000 0.844 383 A CB 1.423 20.362 19.000 -0.101 0.000 1.251 383 A HN 0.106 nan 8.150 nan 0.000 0.486 384 S N -0.400 115.229 115.700 -0.117 0.000 2.536 384 S HA 0.620 5.089 4.470 -0.001 0.000 0.298 384 S C -0.095 174.393 174.600 -0.187 0.000 1.083 384 S CA -0.388 57.731 58.200 -0.134 0.000 0.995 384 S CB 1.611 64.746 63.200 -0.108 0.000 1.058 384 S HN 0.839 nan 8.310 nan 0.000 0.488 385 S N 2.865 118.456 115.700 -0.182 0.000 2.616 385 S HA 0.673 5.142 4.470 -0.001 0.000 0.277 385 S C -0.103 174.361 174.600 -0.227 0.000 1.234 385 S CA -0.787 57.276 58.200 -0.227 0.000 1.028 385 S CB 0.224 63.318 63.200 -0.176 0.000 0.988 385 S HN 0.662 nan 8.310 nan 0.000 0.522 392 W N 4.579 125.822 121.300 -0.094 0.000 2.368 392 W HA 0.421 5.080 4.660 -0.002 0.000 0.316 392 W C -2.696 173.748 176.519 -0.125 0.000 1.375 392 W CA -1.824 55.431 57.345 -0.150 0.000 1.261 392 W CB -0.485 28.885 29.460 -0.151 0.000 1.298 392 W HN 0.189 nan 8.180 nan 0.000 0.539 393 P HA 0.113 nan 4.420 nan 0.000 0.272 393 P C -0.644 176.689 177.300 0.055 0.000 1.240 393 P CA -0.314 62.831 63.100 0.075 0.000 0.791 393 P CB 0.721 32.486 31.700 0.108 0.000 0.978 394 V N 1.763 121.751 119.914 0.123 0.000 2.459 394 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 394 V C -0.065 176.128 176.094 0.165 0.000 1.029 394 V CA -0.533 61.810 62.300 0.071 0.000 0.874 394 V CB 1.944 33.807 31.823 0.067 0.000 0.985 394 V HN 0.190 nan 8.190 nan 0.000 0.438 395 V N 3.799 123.767 119.914 0.089 0.000 2.459 395 V HA 0.848 4.967 4.120 -0.001 0.000 0.295 395 V C 0.507 176.689 176.094 0.147 0.000 1.029 395 V CA -0.279 62.109 62.300 0.146 0.000 0.874 395 V CB 1.800 33.687 31.823 0.106 0.000 0.985 395 V HN 0.965 nan 8.190 nan 0.000 0.438 396 G N 3.164 112.079 108.800 0.192 0.000 2.566 396 G HA2 0.645 4.604 3.960 -0.001 0.000 0.311 396 G HA3 0.645 4.604 3.960 -0.001 0.000 0.311 396 G C -1.406 173.497 174.900 0.005 0.000 1.322 396 G CA -0.351 44.831 45.100 0.137 0.000 0.969 396 G HN 0.469 nan 8.290 nan 0.000 0.490 397 Q N 1.382 121.034 119.800 -0.247 0.000 2.263 397 Q HA 0.579 4.918 4.340 -0.001 0.000 0.262 397 Q C -1.907 173.935 176.000 -0.264 0.000 0.984 397 Q CA -0.653 54.917 55.803 -0.388 0.000 0.813 397 Q CB 1.901 30.439 28.738 -0.333 0.000 1.299 397 Q HN 0.674 nan 8.270 nan 0.000 0.428 398 F N 0.005 119.874 119.950 -0.135 0.000 2.779 398 F HA 0.586 5.113 4.527 -0.001 0.000 0.316 398 F C 0.278 176.051 175.800 -0.046 0.000 1.164 398 F CA -0.482 57.474 58.000 -0.073 0.000 0.924 398 F CB 1.013 40.016 39.000 0.005 0.000 1.348 398 F HN 0.270 nan 8.300 nan 0.000 0.467 399 S N -1.138 114.665 115.700 0.172 0.000 2.666 399 S HA 0.422 4.891 4.470 -0.001 0.000 0.239 399 S C -0.069 174.675 174.600 0.239 0.000 1.031 399 S CA 0.290 58.552 58.200 0.103 0.000 1.015 399 S CB 0.116 63.237 63.200 -0.132 0.000 0.981 399 S HN 0.871 nan 8.310 nan 0.000 0.547 400 S N 0.567 116.391 115.700 0.206 0.000 2.549 400 S HA 0.748 5.217 4.470 -0.001 0.000 0.280 400 S C -1.514 173.012 174.600 -0.124 0.000 1.109 400 S CA -0.479 57.736 58.200 0.025 0.000 0.905 400 S CB 1.851 64.996 63.200 -0.091 0.000 1.081 400 S HN 0.284 nan 8.310 nan 0.000 0.477 401 V N 3.409 123.144 119.914 -0.299 0.000 2.525 401 V HA 0.685 4.805 4.120 -0.001 0.000 0.299 401 V C 0.983 176.880 176.094 -0.328 0.000 1.034 401 V CA -0.422 61.570 62.300 -0.514 0.000 0.863 401 V CB 1.158 32.345 31.823 -1.061 0.000 0.999 401 V HN 1.005 nan 8.190 nan 0.000 0.423 402 G N 1.895 110.508 108.800 -0.312 0.000 2.543 402 G HA2 0.409 4.368 3.960 -0.001 0.000 0.290 402 G HA3 0.409 4.368 3.960 -0.001 0.000 0.290 402 G C -0.015 174.762 174.900 -0.205 0.000 1.310 402 G CA -0.352 44.603 45.100 -0.241 0.000 1.025 402 G HN 0.715 nan 8.290 nan 0.000 0.502 403 S N -0.607 114.978 115.700 -0.192 0.000 2.416 403 S HA 0.232 4.702 4.470 -0.001 0.000 0.287 403 S C 1.204 175.698 174.600 -0.176 0.000 1.139 403 S CA -0.704 57.410 58.200 -0.143 0.000 1.058 403 S CB -0.133 62.989 63.200 -0.130 0.000 0.967 403 S HN 0.394 nan 8.310 nan 0.000 0.495 404 L N 4.674 125.842 121.223 -0.091 0.000 2.585 404 L HA 0.400 4.740 4.340 -0.001 0.000 0.226 404 L C 1.246 178.234 176.870 0.197 0.000 1.113 404 L CA 0.155 54.996 54.840 0.002 0.000 0.876 404 L CB -0.820 41.319 42.059 0.133 0.000 1.072 404 L HN 0.889 nan 8.230 nan 0.000 0.468 405 G N -0.729 108.186 108.800 0.191 0.000 2.515 405 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.686 405 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.686 405 G C 0.379 175.468 174.900 0.315 0.000 1.274 405 G CA -0.401 44.811 45.100 0.188 0.000 0.874 405 G HN -0.019 nan 8.290 nan 0.000 0.631 406 A N -0.207 122.705 122.820 0.152 0.000 2.131 406 A HA 0.390 4.709 4.320 -0.001 0.000 0.220 406 A C 1.107 178.671 177.584 -0.034 0.000 1.158 406 A CA 2.753 54.869 52.037 0.132 0.000 0.665 406 A CB -0.634 18.389 19.000 0.037 0.000 0.795 406 A HN 2.099 nan 8.150 nan 0.000 0.460 407 D N -4.669 115.498 120.400 -0.387 0.000 2.692 407 D HA 0.294 4.933 4.640 -0.001 0.000 0.290 407 D C 0.282 175.633 176.300 -1.581 0.000 1.281 407 D CA -0.116 53.102 54.000 -1.302 0.000 0.804 407 D CB -0.023 40.380 40.800 -0.661 0.000 1.331 407 D HN 0.090 nan 8.370 nan 0.000 0.432 408 E N -0.316 118.737 120.200 -1.911 0.000 2.331 408 E HA -0.212 4.137 4.350 -0.001 0.000 0.199 408 E C 1.243 177.580 176.600 -0.439 0.000 1.008 408 E CA 1.531 57.246 56.400 -1.142 0.000 0.843 408 E CB -0.329 29.078 29.700 -0.487 0.000 0.761 408 E HN 0.380 nan 8.360 nan 0.000 0.507 409 S N -0.256 115.228 115.700 -0.360 0.000 2.548 409 S HA 0.149 4.618 4.470 -0.001 0.000 0.215 409 S C 1.572 176.115 174.600 -0.095 0.000 0.976 409 S CA -0.410 57.685 58.200 -0.174 0.000 0.908 409 S CB 0.237 63.350 63.200 -0.145 0.000 0.781 409 S HN 0.043 nan 8.310 nan 0.000 0.519 410 K N -0.410 119.940 120.400 -0.083 0.000 2.167 410 K HA 0.066 4.385 4.320 -0.001 0.000 0.203 410 K C 1.102 177.814 176.600 0.187 0.000 1.052 410 K CA 0.940 57.250 56.287 0.038 0.000 0.956 410 K CB -0.022 32.503 32.500 0.041 0.000 0.735 410 K HN 0.695 nan 8.250 nan 0.000 0.451 411 W N -1.173 120.107 121.300 -0.035 0.000 5.194 411 W HA 0.059 4.717 4.660 -0.002 0.000 0.160 411 W C 1.389 177.921 176.519 0.021 0.000 1.096 411 W CA -0.360 56.988 57.345 0.005 0.000 1.802 411 W CB -0.391 29.076 29.460 0.011 0.000 0.525 411 W HN -0.175 nan 8.180 nan 0.000 1.087 412 L N 1.536 122.875 121.223 0.194 0.000 1.955 412 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 412 L C 1.892 178.721 176.870 -0.068 0.000 1.072 412 L CA 2.862 57.736 54.840 0.056 0.000 0.755 412 L CB -1.194 41.013 42.059 0.247 0.000 0.888 412 L HN 0.260 nan 8.230 nan 0.000 0.432 413 C N -0.924 118.340 119.300 -0.059 0.000 2.514 413 C HA 0.070 4.529 4.460 -0.001 0.000 0.271 413 C C 2.705 177.623 174.990 -0.121 0.000 1.399 413 C CA 0.516 59.495 59.018 -0.065 0.000 1.765 413 C CB -1.265 26.466 27.740 -0.014 0.000 1.893 413 C HN 0.786 nan 8.230 nan 0.000 0.531 414 S N 2.423 118.036 115.700 -0.145 0.000 2.289 414 S HA -0.083 4.386 4.470 -0.001 0.000 0.193 414 S C 1.642 176.123 174.600 -0.199 0.000 1.002 414 S CA 0.978 59.098 58.200 -0.134 0.000 0.951 414 S CB -0.779 62.378 63.200 -0.071 0.000 0.920 414 S HN 0.776 nan 8.310 nan 0.000 0.502 415 E N 0.384 120.426 120.200 -0.264 0.000 2.086 415 E HA -0.024 4.326 4.350 -0.001 0.000 0.190 415 E C 2.004 178.233 176.600 -0.618 0.000 0.975 415 E CA 0.622 56.857 56.400 -0.274 0.000 0.813 415 E CB -0.571 29.122 29.700 -0.010 0.000 0.768 415 E HN 0.450 nan 8.360 nan 0.000 0.457 416 F N 2.542 121.785 119.950 -1.179 0.000 2.051 416 F HA -0.080 4.446 4.527 -0.002 0.000 0.296 416 F C 2.347 177.692 175.800 -0.759 0.000 1.122 416 F CA 1.905 59.093 58.000 -1.353 0.000 1.201 416 F CB -0.133 37.741 39.000 -1.877 0.000 0.978 416 F HN -0.146 nan 8.300 nan 0.000 0.472 417 K N -0.059 119.969 120.400 -0.620 0.000 2.148 417 K HA -0.177 4.142 4.320 -0.001 0.000 0.204 417 K C 2.087 178.449 176.600 -0.396 0.000 1.050 417 K CA 1.302 57.297 56.287 -0.487 0.000 0.942 417 K CB -0.139 32.241 32.500 -0.200 0.000 0.724 417 K HN 0.136 nan 8.250 nan 0.000 0.446 418 E N 0.525 120.517 120.200 -0.347 0.000 2.058 418 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 418 E C 2.047 178.465 176.600 -0.303 0.000 0.997 418 E CA 1.295 57.535 56.400 -0.267 0.000 0.801 418 E CB -0.280 29.287 29.700 -0.222 0.000 0.746 418 E HN 0.216 nan 8.360 nan 0.000 0.450 419 S N 0.317 115.786 115.700 -0.386 0.000 2.356 419 S HA -0.090 4.379 4.470 -0.001 0.000 0.223 419 S C 1.952 176.329 174.600 -0.372 0.000 1.032 419 S CA 1.082 59.067 58.200 -0.358 0.000 1.005 419 S CB -0.116 62.925 63.200 -0.264 0.000 0.867 419 S HN 0.272 nan 8.310 nan 0.000 0.449 420 M N 0.960 120.282 119.600 -0.463 0.000 2.296 420 M HA -0.020 4.460 4.480 -0.001 0.000 0.265 420 M C 1.670 177.958 176.300 -0.021 0.000 1.064 420 M CA 1.039 56.176 55.300 -0.272 0.000 1.109 420 M CB -0.801 31.554 32.600 -0.408 0.000 1.396 420 M HN 0.352 nan 8.290 nan 0.000 0.430 421 L N -2.308 118.850 121.223 -0.109 0.000 2.592 421 L HA 0.269 4.608 4.340 -0.001 0.000 0.227 421 L C 0.617 177.449 176.870 -0.064 0.000 1.127 421 L CA 0.126 54.943 54.840 -0.039 0.000 0.884 421 L CB -1.392 40.631 42.059 -0.060 0.000 1.065 421 L HN -0.189 nan 8.230 nan 0.000 0.457 422 T N 2.506 116.987 114.554 -0.121 0.000 2.928 422 T HA 0.484 4.834 4.350 -0.001 0.000 0.305 422 T C -0.189 174.436 174.700 -0.126 0.000 1.035 422 T CA 0.553 62.562 62.100 -0.152 0.000 1.145 422 T CB 0.473 69.211 68.868 -0.217 0.000 0.963 422 T HN 0.205 nan 8.240 nan 0.000 0.545 423 L N 2.541 123.681 121.223 -0.139 0.000 2.639 423 L HA 0.513 4.852 4.340 -0.001 0.000 0.264 423 L C 0.543 177.322 176.870 -0.152 0.000 0.948 423 L CA -0.672 54.084 54.840 -0.140 0.000 0.912 423 L CB 1.447 43.415 42.059 -0.151 0.000 1.294 423 L HN 1.005 nan 8.230 nan 0.000 0.412 436 P HA 0.444 nan 4.420 nan 0.000 0.276 436 P C -0.964 176.408 177.300 0.120 0.000 1.230 436 P CA -0.318 62.815 63.100 0.054 0.000 0.776 436 P CB 0.797 32.545 31.700 0.080 0.000 0.888 437 L N 5.049 126.339 121.223 0.113 0.000 2.294 437 L HA 0.405 4.744 4.340 -0.001 0.000 0.283 437 L C -1.437 175.561 176.870 0.214 0.000 1.015 437 L CA -0.747 54.241 54.840 0.246 0.000 0.831 437 L CB 0.059 42.326 42.059 0.347 0.000 1.217 437 L HN 0.220 nan 8.230 nan 0.000 0.420 438 Y N 5.644 126.055 120.300 0.185 0.000 2.335 438 Y HA 0.540 5.090 4.550 -0.001 0.000 0.339 438 Y C -0.268 175.726 175.900 0.156 0.000 0.987 438 Y CA -0.619 57.513 58.100 0.052 0.000 1.140 438 Y CB 1.144 39.459 38.460 -0.242 0.000 1.173 438 Y HN 0.378 nan 8.280 nan 0.000 0.486 439 L N 5.630 127.114 121.223 0.434 0.000 2.305 439 L HA 0.535 4.874 4.340 -0.001 0.000 0.284 439 L C -0.602 176.313 176.870 0.075 0.000 1.013 439 L CA -0.563 54.495 54.840 0.363 0.000 0.819 439 L CB 1.333 43.762 42.059 0.616 0.000 1.227 439 L HN 0.562 nan 8.230 nan 0.000 0.417 440 I N 3.895 124.327 120.570 -0.231 0.000 2.321 440 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 440 I C -1.061 174.678 176.117 -0.630 0.000 0.998 440 I CA -0.493 60.622 61.300 -0.309 0.000 1.227 440 I CB 1.169 38.975 38.000 -0.324 0.000 1.368 440 I HN 0.480 nan 8.210 nan 0.000 0.466 441 Y N 8.295 128.228 120.300 -0.611 0.000 2.399 441 Y HA 0.407 4.957 4.550 -0.001 0.000 0.327 441 Y C -2.752 173.062 175.900 -0.143 0.000 1.111 441 Y CA -2.120 55.581 58.100 -0.664 0.000 1.047 441 Y CB 2.348 40.121 38.460 -1.145 0.000 1.259 441 Y HN 0.373 nan 8.280 nan 0.000 0.434 442 P HA 0.057 nan 4.420 nan 0.000 0.265 442 P C -0.738 176.467 177.300 -0.159 0.000 1.193 442 P CA 0.351 63.199 63.100 -0.419 0.000 0.765 442 P CB 0.763 32.109 31.700 -0.589 0.000 0.823 443 S N 1.504 117.172 115.700 -0.054 0.000 2.655 443 S HA 0.165 4.634 4.470 -0.001 0.000 0.265 443 S C 1.331 175.914 174.600 -0.028 0.000 1.240 443 S CA -0.647 57.469 58.200 -0.139 0.000 0.986 443 S CB 0.227 63.169 63.200 -0.431 0.000 0.985 443 S HN 0.155 nan 8.310 nan 0.000 0.562 444 V N 1.234 121.157 119.914 0.015 0.000 2.332 444 V HA -0.131 3.988 4.120 -0.001 0.000 0.248 444 V C 2.811 178.888 176.094 -0.029 0.000 1.055 444 V CA 2.073 64.408 62.300 0.059 0.000 1.038 444 V CB -1.046 30.754 31.823 -0.038 0.000 0.651 444 V HN 0.820 nan 8.190 nan 0.000 0.450 445 E N 0.407 120.564 120.200 -0.073 0.000 2.077 445 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 445 E C 2.050 178.576 176.600 -0.124 0.000 0.989 445 E CA 1.477 57.823 56.400 -0.089 0.000 0.800 445 E CB -0.596 29.054 29.700 -0.083 0.000 0.746 445 E HN 0.750 nan 8.360 nan 0.000 0.452 446 N N -0.083 118.544 118.700 -0.123 0.000 2.061 446 N HA -0.157 4.582 4.740 -0.001 0.000 0.193 446 N C 1.959 177.342 175.510 -0.211 0.000 1.030 446 N CA 1.527 54.503 53.050 -0.124 0.000 0.856 446 N CB -0.042 38.393 38.487 -0.086 0.000 1.023 446 N HN -0.051 nan 8.380 nan 0.000 0.424 447 V N 1.255 120.993 119.914 -0.293 0.000 2.307 447 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 447 V C 2.376 178.192 176.094 -0.463 0.000 1.045 447 V CA 1.489 63.510 62.300 -0.466 0.000 1.024 447 V CB -0.570 30.801 31.823 -0.754 0.000 0.651 447 V HN 0.314 nan 8.190 nan 0.000 0.449 448 R N 0.814 121.062 120.500 -0.420 0.000 2.091 448 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 448 R C 1.947 177.978 176.300 -0.449 0.000 1.136 448 R CA 2.121 57.846 56.100 -0.625 0.000 0.959 448 R CB -0.384 29.680 30.300 -0.393 0.000 0.856 448 R HN 0.664 nan 8.270 nan 0.000 0.437 449 T N -1.333 113.047 114.554 -0.290 0.000 3.206 449 T HA 0.132 4.481 4.350 -0.001 0.000 0.253 449 T C 0.645 175.223 174.700 -0.203 0.000 1.042 449 T CA -0.040 61.927 62.100 -0.222 0.000 0.931 449 T CB 0.105 68.882 68.868 -0.153 0.000 1.029 449 T HN 0.265 nan 8.240 nan 0.000 0.564 450 S N 0.636 116.196 115.700 -0.233 0.000 2.634 450 S HA 0.422 4.892 4.470 -0.001 0.000 0.261 450 S C 1.323 175.829 174.600 -0.157 0.000 1.271 450 S CA -0.906 57.183 58.200 -0.186 0.000 0.985 450 S CB 0.473 63.539 63.200 -0.224 0.000 0.968 450 S HN 0.236 nan 8.310 nan 0.000 0.568 451 L N 0.398 121.558 121.223 -0.105 0.000 2.127 451 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 451 L C 2.691 179.608 176.870 0.077 0.000 1.089 451 L CA 1.638 56.450 54.840 -0.046 0.000 0.757 451 L CB -0.567 41.466 42.059 -0.043 0.000 0.899 451 L HN 0.784 nan 8.230 nan 0.000 0.434 452 E N -0.764 119.452 120.200 0.026 0.000 2.250 452 E HA 0.130 4.479 4.350 -0.001 0.000 0.192 452 E C 1.209 177.883 176.600 0.123 0.000 0.986 452 E CA 0.388 56.846 56.400 0.096 0.000 0.849 452 E CB 0.219 29.908 29.700 -0.018 0.000 0.797 452 E HN 0.470 nan 8.360 nan 0.000 0.482 453 G N 0.637 109.402 108.800 -0.059 0.000 2.593 453 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.237 453 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.237 453 G C 0.286 175.012 174.900 -0.291 0.000 1.312 453 G CA 0.127 45.115 45.100 -0.187 0.000 0.896 453 G HN 0.162 nan 8.290 nan 0.000 0.574 454 Y N 1.448 121.645 120.300 -0.173 0.000 2.193 454 Y HA -0.039 4.510 4.550 -0.001 0.000 0.285 454 Y C 0.766 176.233 175.900 -0.721 0.000 1.166 454 Y CA 2.460 60.289 58.100 -0.451 0.000 1.181 454 Y CB -1.634 36.806 38.460 -0.033 0.000 0.976 454 Y HN 0.353 nan 8.280 nan 0.000 0.520 455 P HA -0.158 nan 4.420 nan 0.000 0.223 455 P C 1.292 178.510 177.300 -0.136 0.000 1.144 455 P CA 1.818 64.943 63.100 0.042 0.000 0.783 455 P CB -0.153 31.680 31.700 0.222 0.000 0.771 456 A N -0.047 122.596 122.820 -0.296 0.000 2.019 456 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 456 A C 2.370 179.677 177.584 -0.461 0.000 1.164 456 A CA 1.803 53.638 52.037 -0.338 0.000 0.644 456 A CB -1.734 17.016 19.000 -0.416 0.000 0.805 456 A HN 0.304 nan 8.150 nan 0.000 0.449 457 G N -0.774 107.549 108.800 -0.797 0.000 2.559 457 G HA2 0.120 4.079 3.960 -0.001 0.000 0.216 457 G HA3 0.120 4.079 3.960 -0.001 0.000 0.216 457 G C 1.296 176.307 174.900 0.184 0.000 1.126 457 G CA 0.953 45.507 45.100 -0.910 0.000 0.778 457 G HN 0.660 nan 8.290 nan 0.000 0.543 458 G N 0.069 109.021 108.800 0.254 0.000 2.509 458 G HA2 0.017 3.977 3.960 -0.001 0.000 0.218 458 G HA3 0.017 3.977 3.960 -0.001 0.000 0.218 458 G C 1.474 176.662 174.900 0.480 0.000 1.124 458 G CA 0.998 46.482 45.100 0.641 0.000 0.776 458 G HN 0.385 nan 8.290 nan 0.000 0.547 459 S N -0.393 115.433 115.700 0.211 0.000 2.593 459 S HA 0.368 4.837 4.470 -0.001 0.000 0.236 459 S C 0.312 174.979 174.600 0.112 0.000 0.991 459 S CA -0.347 57.945 58.200 0.153 0.000 0.963 459 S CB 0.226 63.473 63.200 0.079 0.000 0.865 459 S HN 0.180 nan 8.310 nan 0.000 0.488 460 L N 2.984 124.271 121.223 0.106 0.000 2.581 460 L HA 0.330 4.669 4.340 -0.001 0.000 0.241 460 L C -2.472 174.525 176.870 0.211 0.000 1.265 460 L CA -1.536 53.404 54.840 0.166 0.000 0.954 460 L CB 1.198 43.298 42.059 0.068 0.000 1.269 460 L HN -0.119 nan 8.230 nan 0.000 0.475 461 P HA -0.047 nan 4.420 nan 0.000 0.220 461 P C -0.628 176.340 177.300 -0.554 0.000 1.778 461 P CA -0.147 62.240 63.100 -1.188 0.000 0.912 461 P CB -0.326 30.575 31.700 -1.332 0.000 1.861 462 Y N 2.476 122.681 120.300 -0.158 0.000 2.486 462 Y HA 0.252 4.801 4.550 -0.002 0.000 0.348 462 Y C 0.599 176.594 175.900 0.159 0.000 1.000 462 Y CA -1.419 56.690 58.100 0.016 0.000 1.253 462 Y CB 0.268 38.802 38.460 0.122 0.000 1.140 462 Y HN 0.080 nan 8.280 nan 0.000 0.526 463 S N 4.753 120.608 115.700 0.258 0.000 2.617 463 S HA 0.243 4.712 4.470 -0.001 0.000 0.283 463 S C 1.054 175.637 174.600 -0.029 0.000 1.189 463 S CA -0.805 57.568 58.200 0.288 0.000 1.036 463 S CB 1.401 64.843 63.200 0.403 0.000 1.014 463 S HN 0.698 nan 8.310 nan 0.000 0.522 464 I N 1.850 122.404 120.570 -0.025 0.000 2.361 464 I HA -0.147 4.023 4.170 -0.001 0.000 0.251 464 I C 2.267 178.339 176.117 -0.074 0.000 1.133 464 I CA 1.723 62.959 61.300 -0.107 0.000 1.413 464 I CB -0.627 37.324 38.000 -0.081 0.000 1.073 464 I HN 0.816 nan 8.210 nan 0.000 0.424 465 Q N -0.265 119.527 119.800 -0.014 0.000 2.096 465 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 465 Q C 2.149 178.145 176.000 -0.007 0.000 0.982 465 Q CA 2.673 58.477 55.803 0.000 0.000 0.850 465 Q CB -0.753 28.005 28.738 0.033 0.000 0.901 465 Q HN 0.504 nan 8.270 nan 0.000 0.422 466 T N 0.172 114.728 114.554 0.003 0.000 2.809 466 T HA -0.015 4.334 4.350 -0.001 0.000 0.260 466 T C 1.918 176.623 174.700 0.008 0.000 1.039 466 T CA 1.017 63.140 62.100 0.038 0.000 1.141 466 T CB -0.460 68.501 68.868 0.155 0.000 0.869 466 T HN 0.387 nan 8.240 nan 0.000 0.437 467 A N 2.437 125.156 122.820 -0.168 0.000 1.908 467 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 467 A C 2.237 179.794 177.584 -0.045 0.000 1.181 467 A CA 1.898 53.826 52.037 -0.182 0.000 0.627 467 A CB -0.655 18.032 19.000 -0.522 0.000 0.818 467 A HN 0.773 nan 8.150 nan 0.000 0.445 468 E N -0.011 120.156 120.200 -0.056 0.000 2.268 468 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 468 E C 1.535 178.123 176.600 -0.020 0.000 0.995 468 E CA 1.197 57.581 56.400 -0.026 0.000 0.836 468 E CB -0.265 29.421 29.700 -0.024 0.000 0.763 468 E HN 0.583 nan 8.360 nan 0.000 0.491 469 K N 0.501 120.888 120.400 -0.021 0.000 2.504 469 K HA -0.070 4.250 4.320 -0.001 0.000 0.195 469 K C 1.018 177.624 176.600 0.009 0.000 1.036 469 K CA 1.036 57.325 56.287 0.003 0.000 0.984 469 K CB 0.127 32.631 32.500 0.007 0.000 0.788 469 K HN 0.383 nan 8.250 nan 0.000 0.488 470 Q N -1.955 117.773 119.800 -0.120 0.000 2.163 470 Q HA 0.163 4.502 4.340 -0.001 0.000 0.267 470 Q C -0.308 175.227 176.000 -0.774 0.000 0.833 470 Q CA -0.146 55.413 55.803 -0.406 0.000 1.033 470 Q CB -0.403 28.022 28.738 -0.521 0.000 1.318 470 Q HN -0.059 nan 8.270 nan 0.000 0.396 471 N N 1.404 119.865 118.700 -0.398 0.000 2.334 471 N HA -0.160 4.579 4.740 -0.001 0.000 0.187 471 N C 1.395 176.640 175.510 -0.442 0.000 1.016 471 N CA 2.545 55.334 53.050 -0.434 0.000 0.879 471 N CB -0.097 38.341 38.487 -0.082 0.000 0.965 471 N HN 0.700 nan 8.380 nan 0.000 0.438 472 W N 0.157 121.333 121.300 -0.207 0.000 2.321 472 W HA -0.193 4.467 4.660 0.000 0.000 0.306 472 W C 1.515 177.976 176.519 -0.096 0.000 1.217 472 W CA 0.215 57.501 57.345 -0.099 0.000 1.257 472 W CB -1.265 28.177 29.460 -0.031 0.000 1.145 472 W HN 0.114 nan 8.180 nan 0.000 0.509 473 L N 1.903 122.498 121.223 -1.046 0.000 2.127 473 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 473 L C 2.506 179.061 176.870 -0.526 0.000 1.089 473 L CA 2.264 56.511 54.840 -0.988 0.000 0.757 473 L CB -1.147 40.050 42.059 -1.437 0.000 0.899 473 L HN 0.074 nan 8.230 nan 0.000 0.434 474 H N -2.016 116.738 119.070 -0.526 0.000 2.559 474 H HA 0.024 4.580 4.556 -0.001 0.000 0.273 474 H C 2.080 177.268 175.328 -0.234 0.000 1.000 474 H CA 0.504 56.176 56.048 -0.626 0.000 1.195 474 H CB 0.018 29.575 29.762 -0.341 0.000 1.368 474 H HN 0.346 nan 8.280 nan 0.000 0.592 475 S N 0.166 115.888 115.700 0.036 0.000 2.423 475 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 475 S C 1.143 175.718 174.600 -0.041 0.000 1.014 475 S CA 0.934 59.132 58.200 -0.004 0.000 0.965 475 S CB -0.182 62.990 63.200 -0.046 0.000 0.785 475 S HN 0.540 nan 8.310 nan 0.000 0.495 476 Y N -0.101 120.215 120.300 0.026 0.000 2.511 476 Y HA 0.271 4.820 4.550 -0.002 0.000 0.279 476 Y C 0.585 176.698 175.900 0.355 0.000 1.157 476 Y CA -0.397 57.819 58.100 0.195 0.000 1.300 476 Y CB -0.133 38.493 38.460 0.277 0.000 1.052 476 Y HN 0.150 nan 8.280 nan 0.000 0.529 477 F N 0.323 120.240 119.950 -0.055 0.000 2.443 477 F HA 0.218 4.744 4.527 -0.001 0.000 0.353 477 F C 0.140 175.584 175.800 -0.593 0.000 1.101 477 F CA -0.539 57.261 58.000 -0.334 0.000 1.226 477 F CB 0.525 39.067 39.000 -0.763 0.000 1.140 477 F HN 0.052 nan 8.300 nan 0.000 0.557 478 H N 1.349 120.354 119.070 -0.108 0.000 2.747 478 H HA 0.332 4.887 4.556 -0.002 0.000 0.371 478 H C -0.716 174.721 175.328 0.181 0.000 1.161 478 H CA -1.035 55.051 56.048 0.064 0.000 1.167 478 H CB 1.475 31.300 29.762 0.105 0.000 1.732 478 H HN 0.412 nan 8.280 nan 0.000 0.544 479 K N 0.827 121.451 120.400 0.372 0.000 2.219 479 K HA -0.003 4.316 4.320 -0.001 0.000 0.258 479 K C -0.267 176.423 176.600 0.149 0.000 1.008 479 K CA -0.417 56.040 56.287 0.284 0.000 0.928 479 K CB 1.087 33.681 32.500 0.158 0.000 0.983 479 K HN 0.505 nan 8.250 nan 0.000 0.484 480 W N 2.297 123.539 121.300 -0.096 0.000 2.368 480 W HA 0.091 4.750 4.660 -0.002 0.000 0.316 480 W C -0.612 175.838 176.519 -0.116 0.000 1.375 480 W CA 0.311 57.553 57.345 -0.171 0.000 1.261 480 W CB 0.941 30.268 29.460 -0.222 0.000 1.298 480 W HN 0.406 nan 8.180 nan 0.000 0.539 481 S N 4.690 119.936 115.700 -0.757 0.000 2.668 481 S HA 0.654 5.124 4.470 -0.001 0.000 0.277 481 S C -0.648 173.462 174.600 -0.816 0.000 1.170 481 S CA -0.183 57.648 58.200 -0.616 0.000 0.994 481 S CB 1.210 64.232 63.200 -0.297 0.000 1.051 481 S HN 0.707 nan 8.310 nan 0.000 0.484 482 A N 4.172 126.574 122.820 -0.696 0.000 3.045 482 A HA 0.409 4.728 4.320 -0.001 0.000 0.244 482 A C 0.929 178.316 177.584 -0.329 0.000 0.917 482 A CA -0.322 51.389 52.037 -0.544 0.000 1.075 482 A CB 0.114 18.750 19.000 -0.607 0.000 1.202 482 A HN 0.715 nan 8.150 nan 0.000 0.486 483 E N -0.181 119.861 120.200 -0.264 0.000 2.118 483 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 483 E C 1.906 178.409 176.600 -0.162 0.000 0.992 483 E CA 1.791 58.069 56.400 -0.203 0.000 0.804 483 E CB -0.407 29.209 29.700 -0.140 0.000 0.741 483 E HN 0.604 nan 8.360 nan 0.000 0.458 484 T N 0.731 115.209 114.554 -0.126 0.000 2.721 484 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 484 T C 1.726 176.427 174.700 0.003 0.000 1.038 484 T CA 2.044 64.122 62.100 -0.037 0.000 1.145 484 T CB -0.076 68.775 68.868 -0.029 0.000 0.858 484 T HN 0.255 nan 8.240 nan 0.000 0.459 485 S N -1.177 114.435 115.700 -0.147 0.000 2.578 485 S HA 0.478 4.947 4.470 -0.001 0.000 0.231 485 S C 1.427 175.797 174.600 -0.384 0.000 0.994 485 S CA 0.512 58.596 58.200 -0.193 0.000 0.956 485 S CB 0.224 63.121 63.200 -0.506 0.000 0.870 485 S HN 0.963 nan 8.310 nan 0.000 0.494 486 G N 1.863 110.282 108.800 -0.634 0.000 2.198 486 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 486 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 486 G C 0.368 174.951 174.900 -0.529 0.000 1.025 486 G CA 0.259 44.698 45.100 -1.103 0.000 0.769 486 G HN 0.567 nan 8.290 nan 0.000 0.507 487 R N -0.415 119.910 120.500 -0.292 0.000 2.629 487 R HA 0.289 4.628 4.340 -0.001 0.000 0.408 487 R C 1.924 178.277 176.300 0.087 0.000 1.057 487 R CA 0.417 56.471 56.100 -0.077 0.000 1.119 487 R CB 0.276 30.587 30.300 0.018 0.000 1.403 487 R HN 0.234 nan 8.270 nan 0.000 0.576 488 S N 1.109 116.764 115.700 -0.075 0.000 2.442 488 S HA -0.077 4.392 4.470 -0.001 0.000 0.236 488 S C 1.234 175.907 174.600 0.121 0.000 1.007 488 S CA 1.050 59.222 58.200 -0.045 0.000 0.965 488 S CB -0.035 63.081 63.200 -0.141 0.000 0.773 488 S HN 0.393 nan 8.310 nan 0.000 0.504 489 N N 1.004 119.724 118.700 0.033 0.000 2.236 489 N HA 0.236 4.975 4.740 -0.001 0.000 0.196 489 N C -0.094 175.396 175.510 -0.034 0.000 1.114 489 N CA 0.113 53.154 53.050 -0.016 0.000 0.859 489 N CB 0.362 38.811 38.487 -0.063 0.000 0.982 489 N HN 0.267 nan 8.380 nan 0.000 0.493 490 A N 1.700 124.533 122.820 0.021 0.000 2.444 490 A HA 0.393 4.712 4.320 -0.001 0.000 0.332 490 A C 0.469 177.947 177.584 -0.178 0.000 1.430 490 A CA -0.502 51.501 52.037 -0.055 0.000 0.975 490 A CB 0.123 19.107 19.000 -0.027 0.000 1.147 490 A HN -0.035 nan 8.150 nan 0.000 0.524 491 M N 3.934 123.348 119.600 -0.311 0.000 2.250 491 M HA 0.143 4.622 4.480 -0.001 0.000 0.337 491 M C -2.164 173.721 176.300 -0.691 0.000 1.161 491 M CA -2.151 52.808 55.300 -0.567 0.000 1.088 491 M CB -0.191 32.127 32.600 -0.471 0.000 1.639 491 M HN 0.378 nan 8.290 nan 0.000 0.447 492 P HA 0.047 nan 4.420 nan 0.000 0.276 492 P C -0.101 176.923 177.300 -0.461 0.000 1.243 492 P CA 0.336 62.844 63.100 -0.987 0.000 0.768 492 P CB 0.512 31.296 31.700 -1.526 0.000 0.856 493 H N 3.100 121.958 119.070 -0.353 0.000 2.986 493 H HA 0.285 4.841 4.556 -0.001 0.000 0.267 493 H C 0.688 175.950 175.328 -0.110 0.000 1.072 493 H CA -0.538 55.388 56.048 -0.204 0.000 1.202 493 H CB 0.665 30.321 29.762 -0.176 0.000 1.535 493 H HN 0.349 nan 8.280 nan 0.000 0.522 494 I N 2.310 122.844 120.570 -0.060 0.000 2.993 494 I HA -0.024 4.145 4.170 -0.001 0.000 0.286 494 I C -0.707 175.428 176.117 0.029 0.000 1.215 494 I CA 0.268 61.600 61.300 0.053 0.000 1.393 494 I CB 0.350 38.460 38.000 0.182 0.000 1.371 494 I HN 0.056 nan 8.210 nan 0.000 0.602 495 K N 4.521 125.004 120.400 0.138 0.000 2.443 495 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 495 K C -1.105 175.627 176.600 0.219 0.000 0.933 495 K CA -0.644 55.735 56.287 0.153 0.000 0.792 495 K CB 2.121 34.770 32.500 0.249 0.000 1.185 495 K HN 0.647 nan 8.250 nan 0.000 0.425 496 T N -1.085 113.478 114.554 0.016 0.000 2.900 496 T HA 0.690 5.040 4.350 -0.001 0.000 0.303 496 T C -1.215 173.262 174.700 -0.372 0.000 1.142 496 T CA -0.856 61.228 62.100 -0.027 0.000 1.007 496 T CB 0.653 69.563 68.868 0.070 0.000 1.156 496 T HN 0.399 nan 8.240 nan 0.000 0.490 497 Y N 1.507 121.788 120.300 -0.032 0.000 2.492 497 Y HA 0.767 5.316 4.550 -0.001 0.000 0.346 497 Y C 0.052 175.793 175.900 -0.265 0.000 0.997 497 Y CA -1.252 56.876 58.100 0.046 0.000 1.025 497 Y CB 2.444 41.093 38.460 0.314 0.000 1.263 497 Y HN 1.075 nan 8.280 nan 0.000 0.454 498 M N 0.922 120.306 119.600 -0.360 0.000 2.833 498 M HA 0.742 5.222 4.480 -0.001 0.000 0.270 498 M C -1.905 173.866 176.300 -0.881 0.000 1.209 498 M CA -0.998 53.807 55.300 -0.825 0.000 0.826 498 M CB 2.740 35.114 32.600 -0.378 0.000 1.657 498 M HN 0.493 nan 8.290 nan 0.000 0.492 499 R N 1.392 121.313 120.500 -0.965 0.000 2.547 499 R HA 0.607 4.946 4.340 -0.001 0.000 0.280 499 R C -2.978 173.197 176.300 -0.208 0.000 1.630 499 R CA -1.258 54.487 56.100 -0.590 0.000 1.470 499 R CB 1.052 30.884 30.300 -0.779 0.000 1.178 499 R HN 0.408 nan 8.270 nan 0.000 0.591 500 P HA 0.205 nan 4.420 nan 0.000 0.279 500 P C -0.575 176.369 177.300 -0.593 0.000 1.252 500 P CA -0.442 62.462 63.100 -0.326 0.000 0.811 500 P CB 1.248 32.706 31.700 -0.404 0.000 1.035 501 S N 1.403 116.473 115.700 -1.050 0.000 2.596 501 S HA 0.188 4.657 4.470 -0.001 0.000 0.260 501 S C -1.685 172.183 174.600 -1.221 0.000 1.336 501 S CA -0.751 56.313 58.200 -1.893 0.000 0.993 501 S CB -0.752 61.467 63.200 -1.634 0.000 0.923 501 S HN 0.273 nan 8.310 nan 0.000 0.567 502 P HA -0.092 nan 4.420 nan 0.000 0.219 502 P C 0.562 177.600 177.300 -0.436 0.000 1.146 502 P CA 1.401 64.137 63.100 -0.606 0.000 0.808 502 P CB -0.165 31.316 31.700 -0.364 0.000 0.779 503 D N -2.608 117.567 120.400 -0.375 0.000 2.363 503 D HA -0.007 4.632 4.640 -0.001 0.000 0.214 503 D C 0.317 176.634 176.300 0.028 0.000 1.093 503 D CA -0.651 53.287 54.000 -0.104 0.000 0.837 503 D CB -0.975 39.770 40.800 -0.092 0.000 0.948 503 D HN 0.102 nan 8.370 nan 0.000 0.507 504 F N 0.166 119.958 119.950 -0.263 0.000 2.953 504 F HA -0.302 4.224 4.527 -0.002 0.000 0.292 504 F C 1.678 177.369 175.800 -0.182 0.000 0.747 504 F CA 0.833 58.694 58.000 -0.232 0.000 1.222 504 F CB -2.326 36.549 39.000 -0.208 0.000 1.457 504 F HN 0.186 nan 8.300 nan 0.000 0.383 505 S N -0.915 114.738 115.700 -0.079 0.000 2.501 505 S HA 0.103 4.572 4.470 -0.001 0.000 0.220 505 S C 0.619 175.184 174.600 -0.058 0.000 0.997 505 S CA 0.638 58.806 58.200 -0.054 0.000 0.919 505 S CB 0.294 63.457 63.200 -0.062 0.000 0.778 505 S HN 0.608 nan 8.310 nan 0.000 0.523 506 K N 0.680 121.004 120.400 -0.126 0.000 2.495 506 K HA 0.730 5.049 4.320 -0.001 0.000 0.268 506 K C -1.279 175.284 176.600 -0.062 0.000 1.008 506 K CA -1.289 54.970 56.287 -0.047 0.000 0.882 506 K CB 1.464 33.967 32.500 0.006 0.000 1.443 506 K HN 0.287 nan 8.250 nan 0.000 0.447 507 I N -2.987 117.626 120.570 0.071 0.000 2.769 507 I HA 0.562 4.731 4.170 -0.001 0.000 0.298 507 I C 0.304 176.489 176.117 0.112 0.000 1.128 507 I CA -1.090 60.255 61.300 0.076 0.000 1.031 507 I CB 2.388 40.390 38.000 0.004 0.000 1.235 507 I HN 0.787 nan 8.210 nan 0.000 0.423 508 A N 4.666 127.536 122.820 0.083 0.000 2.067 508 A HA 0.253 4.572 4.320 -0.001 0.000 0.217 508 A C 0.291 177.929 177.584 0.089 0.000 1.156 508 A CA 0.764 52.796 52.037 -0.009 0.000 0.683 508 A CB -0.052 18.909 19.000 -0.065 0.000 0.808 508 A HN 0.921 nan 8.150 nan 0.000 0.455 509 W N -4.746 116.568 121.300 0.024 0.000 3.079 509 W HA 0.559 5.218 4.660 -0.002 0.000 0.329 509 W C -2.349 174.258 176.519 0.146 0.000 1.181 509 W CA -1.686 55.716 57.345 0.095 0.000 1.160 509 W CB 0.026 29.514 29.460 0.045 0.000 1.423 509 W HN -0.005 nan 8.180 nan 0.000 0.566 510 F N 2.518 122.671 119.950 0.338 0.000 2.591 510 F HA 0.709 5.235 4.527 -0.001 0.000 0.309 510 F C -1.794 174.290 175.800 0.474 0.000 1.098 510 F CA -1.028 57.022 58.000 0.085 0.000 0.937 510 F CB 1.930 40.442 39.000 -0.813 0.000 1.250 510 F HN 0.307 nan 8.300 nan 0.000 0.447 511 L N 7.073 128.379 121.223 0.139 0.000 2.381 511 L HA 0.767 5.106 4.340 -0.001 0.000 0.274 511 L C -1.910 175.110 176.870 0.249 0.000 0.988 511 L CA -0.775 54.269 54.840 0.340 0.000 0.824 511 L CB 1.680 44.009 42.059 0.450 0.000 1.263 511 L HN 0.485 nan 8.230 nan 0.000 0.410 512 V N 5.256 125.464 119.914 0.490 0.000 2.459 512 V HA 0.887 5.006 4.120 -0.001 0.000 0.295 512 V C -0.462 175.873 176.094 0.400 0.000 1.029 512 V CA 0.482 63.100 62.300 0.531 0.000 0.874 512 V CB 1.772 34.095 31.823 0.833 0.000 0.985 512 V HN 1.049 nan 8.190 nan 0.000 0.438 513 T N 2.466 117.233 114.554 0.355 0.000 2.739 513 T HA 0.316 4.666 4.350 -0.001 0.000 0.303 513 T C 0.751 175.554 174.700 0.171 0.000 1.389 513 T CA 0.222 62.459 62.100 0.228 0.000 1.001 513 T CB 1.655 70.648 68.868 0.208 0.000 1.436 513 T HN 1.035 nan 8.240 nan 0.000 0.500 514 S N 0.723 116.458 115.700 0.058 0.000 2.528 514 S HA 0.393 4.862 4.470 -0.001 0.000 0.219 514 S C 1.037 175.723 174.600 0.144 0.000 0.985 514 S CA 0.261 58.478 58.200 0.028 0.000 0.914 514 S CB -0.261 62.859 63.200 -0.134 0.000 0.776 514 S HN 1.051 nan 8.310 nan 0.000 0.526 515 A N 2.769 125.612 122.820 0.039 0.000 2.438 515 A HA 0.379 4.698 4.320 -0.001 0.000 0.280 515 A C 0.484 178.165 177.584 0.163 0.000 1.160 515 A CA -0.546 51.412 52.037 -0.131 0.000 0.821 515 A CB -0.094 18.440 19.000 -0.778 0.000 1.101 515 A HN 0.442 nan 8.150 nan 0.000 0.515 516 N N 0.723 119.464 118.700 0.068 0.000 2.374 516 N HA 0.179 4.918 4.740 -0.001 0.000 0.284 516 N C -0.385 175.221 175.510 0.161 0.000 1.280 516 N CA -0.409 52.731 53.050 0.150 0.000 0.963 516 N CB 0.465 38.929 38.487 -0.039 0.000 1.141 516 N HN 0.550 nan 8.380 nan 0.000 0.565 517 L N 1.228 122.343 121.223 -0.180 0.000 2.389 517 L HA 0.191 4.530 4.340 -0.001 0.000 0.265 517 L C -0.428 176.239 176.870 -0.339 0.000 1.167 517 L CA 0.171 54.784 54.840 -0.379 0.000 1.045 517 L CB -0.964 40.348 42.059 -1.244 0.000 1.351 517 L HN 0.508 nan 8.230 nan 0.000 0.419 518 S N 0.925 116.523 115.700 -0.170 0.000 2.556 518 S HA 0.472 4.941 4.470 -0.001 0.000 0.271 518 S C 0.539 174.917 174.600 -0.371 0.000 1.135 518 S CA -0.958 57.045 58.200 -0.328 0.000 0.858 518 S CB 1.592 64.634 63.200 -0.262 0.000 1.114 518 S HN 0.397 nan 8.310 nan 0.000 0.468 519 K N 0.819 120.818 120.400 -0.669 0.000 2.148 519 K HA 0.053 4.372 4.320 -0.001 0.000 0.204 519 K C 2.273 178.752 176.600 -0.201 0.000 1.050 519 K CA 1.225 57.152 56.287 -0.600 0.000 0.942 519 K CB -0.502 31.546 32.500 -0.754 0.000 0.724 519 K HN 0.715 nan 8.250 nan 0.000 0.446 520 A N 1.492 124.188 122.820 -0.207 0.000 1.908 520 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 520 A C 2.329 179.852 177.584 -0.102 0.000 1.181 520 A CA 2.124 54.085 52.037 -0.127 0.000 0.627 520 A CB -0.650 18.273 19.000 -0.128 0.000 0.818 520 A HN 0.345 nan 8.150 nan 0.000 0.445 521 A N -2.533 120.208 122.820 -0.131 0.000 1.935 521 A HA 0.052 4.371 4.320 -0.001 0.000 0.214 521 A C 1.899 179.383 177.584 -0.167 0.000 1.178 521 A CA 1.009 52.922 52.037 -0.208 0.000 0.640 521 A CB -0.566 18.236 19.000 -0.330 0.000 0.825 521 A HN 0.718 nan 8.150 nan 0.000 0.447 522 W N -1.003 120.369 121.300 0.120 0.000 2.872 522 W HA 0.407 5.066 4.660 -0.001 0.000 0.266 522 W C 1.008 177.770 176.519 0.405 0.000 1.276 522 W CA 1.038 58.572 57.345 0.316 0.000 1.471 522 W CB 0.472 30.245 29.460 0.521 0.000 1.071 522 W HN 0.612 nan 8.180 nan 0.000 0.619 523 G N 0.658 109.766 108.800 0.514 0.000 2.770 523 G HA2 0.324 4.283 3.960 -0.001 0.000 0.686 523 G HA3 0.324 4.283 3.960 -0.001 0.000 0.686 523 G C -1.297 173.938 174.900 0.560 0.000 1.180 523 G CA -0.773 44.575 45.100 0.413 0.000 0.767 523 G HN 0.469 nan 8.290 nan 0.000 0.646 524 A N 1.871 124.885 122.820 0.324 0.000 2.414 524 A HA 0.871 5.190 4.320 -0.001 0.000 0.306 524 A C 0.069 177.796 177.584 0.238 0.000 1.054 524 A CA -0.683 51.579 52.037 0.376 0.000 0.724 524 A CB 1.351 20.420 19.000 0.115 0.000 1.267 524 A HN 1.376 nan 8.150 nan 0.000 0.418 525 L N 1.969 123.358 121.223 0.275 0.000 2.416 525 L HA 0.319 4.658 4.340 -0.001 0.000 0.272 525 L C 0.578 177.506 176.870 0.098 0.000 1.161 525 L CA 0.324 55.248 54.840 0.141 0.000 0.845 525 L CB 0.671 42.834 42.059 0.174 0.000 1.119 525 L HN 0.810 nan 8.230 nan 0.000 0.464 526 E N 2.103 122.330 120.200 0.046 0.000 2.404 526 E HA 0.322 4.671 4.350 -0.001 0.000 0.264 526 E C -0.806 175.806 176.600 0.019 0.000 0.946 526 E CA -1.115 55.302 56.400 0.029 0.000 0.806 526 E CB 1.407 31.111 29.700 0.007 0.000 1.334 526 E HN 0.283 nan 8.360 nan 0.000 0.429 527 K N 1.775 122.183 120.400 0.012 0.000 4.075 527 K HA -0.284 4.035 4.320 -0.001 0.000 0.278 527 K C -0.303 176.307 176.600 0.016 0.000 0.862 527 K CA 0.708 57.000 56.287 0.008 0.000 0.762 527 K CB -1.234 31.265 32.500 -0.001 0.000 1.660 527 K HN 0.681 nan 8.250 nan 0.000 0.437 528 N N -0.699 118.014 118.700 0.022 0.000 2.713 528 N HA -0.220 4.520 4.740 -0.001 0.000 0.251 528 N C 0.472 176.004 175.510 0.037 0.000 1.117 528 N CA 2.364 55.430 53.050 0.027 0.000 0.770 528 N CB -0.948 37.550 38.487 0.019 0.000 1.137 528 N HN 1.026 nan 8.380 nan 0.000 0.566 529 G N -2.525 106.302 108.800 0.044 0.000 2.149 529 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.235 529 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.235 529 G C 0.658 175.586 174.900 0.046 0.000 1.018 529 G CA 1.180 46.317 45.100 0.061 0.000 0.728 529 G HN 1.175 nan 8.290 nan 0.000 0.508 530 T N -3.572 110.995 114.554 0.022 0.000 3.023 530 T HA 0.489 4.839 4.350 -0.001 0.000 0.253 530 T C 0.619 175.312 174.700 -0.012 0.000 1.038 530 T CA 0.814 62.922 62.100 0.012 0.000 0.962 530 T CB 0.784 69.661 68.868 0.014 0.000 1.018 530 T HN 0.498 nan 8.240 nan 0.000 0.521 531 Q N 0.638 120.423 119.800 -0.024 0.000 2.337 531 Q HA 0.626 4.965 4.340 -0.001 0.000 0.270 531 Q C -2.057 173.906 176.000 -0.061 0.000 1.043 531 Q CA -1.068 54.714 55.803 -0.035 0.000 0.794 531 Q CB 2.051 30.773 28.738 -0.027 0.000 1.281 531 Q HN 0.283 nan 8.270 nan 0.000 0.446 532 L N 4.295 125.479 121.223 -0.065 0.000 2.265 532 L HA 0.460 4.799 4.340 -0.001 0.000 0.289 532 L C -1.145 175.775 176.870 0.084 0.000 1.033 532 L CA -0.075 54.732 54.840 -0.056 0.000 0.814 532 L CB 1.412 43.344 42.059 -0.211 0.000 1.203 532 L HN 0.680 nan 8.230 nan 0.000 0.423 533 M N 6.981 126.618 119.600 0.061 0.000 2.061 533 M HA 0.431 4.910 4.480 -0.001 0.000 0.346 533 M C -1.359 174.985 176.300 0.073 0.000 1.112 533 M CA -0.277 55.042 55.300 0.033 0.000 1.021 533 M CB 0.657 33.250 32.600 -0.011 0.000 1.530 533 M HN 0.541 nan 8.290 nan 0.000 0.437 534 I N 4.876 125.502 120.570 0.092 0.000 2.441 534 I HA 0.344 4.513 4.170 -0.001 0.000 0.295 534 I C 1.044 177.137 176.117 -0.041 0.000 0.994 534 I CA -0.392 60.945 61.300 0.061 0.000 1.144 534 I CB 1.890 39.958 38.000 0.114 0.000 1.314 534 I HN 0.701 nan 8.210 nan 0.000 0.445 535 R N 1.929 122.393 120.500 -0.060 0.000 2.223 535 R HA 0.214 4.553 4.340 -0.001 0.000 0.198 535 R C 0.037 176.266 176.300 -0.119 0.000 0.984 535 R CA 0.404 56.459 56.100 -0.076 0.000 1.018 535 R CB 0.376 30.657 30.300 -0.032 0.000 0.945 535 R HN 0.570 nan 8.270 nan 0.000 0.479 536 S N -1.098 114.513 115.700 -0.149 0.000 2.632 536 S HA 0.417 4.886 4.470 -0.001 0.000 0.289 536 S C -1.338 173.132 174.600 -0.217 0.000 1.115 536 S CA -0.720 57.399 58.200 -0.135 0.000 0.889 536 S CB 1.206 64.358 63.200 -0.081 0.000 1.116 536 S HN 0.022 nan 8.310 nan 0.000 0.486 537 Y N 1.593 121.845 120.300 -0.081 0.000 2.336 537 Y HA 0.479 5.029 4.550 -0.001 0.000 0.335 537 Y C 0.901 176.763 175.900 -0.063 0.000 1.046 537 Y CA -0.106 57.950 58.100 -0.072 0.000 1.198 537 Y CB 0.673 39.084 38.460 -0.083 0.000 1.182 537 Y HN 0.432 nan 8.280 nan 0.000 0.502 538 E N 2.766 123.020 120.200 0.091 0.000 2.408 538 E HA 0.621 4.970 4.350 -0.001 0.000 0.275 538 E C -1.781 174.765 176.600 -0.090 0.000 0.935 538 E CA -1.052 55.330 56.400 -0.030 0.000 0.775 538 E CB 3.249 32.852 29.700 -0.161 0.000 1.277 538 E HN 0.419 nan 8.360 nan 0.000 0.455 539 L N 0.044 121.176 121.223 -0.152 0.000 2.513 539 L HA 0.719 5.059 4.340 -0.001 0.000 0.261 539 L C -0.807 175.998 176.870 -0.108 0.000 0.945 539 L CA -0.037 54.667 54.840 -0.227 0.000 0.848 539 L CB 2.149 43.968 42.059 -0.400 0.000 1.334 539 L HN 0.659 nan 8.230 nan 0.000 0.407 540 G N 1.925 110.680 108.800 -0.075 0.000 2.695 540 G HA2 0.654 4.613 3.960 -0.001 0.000 0.290 540 G HA3 0.654 4.613 3.960 -0.001 0.000 0.290 540 G C -1.670 173.219 174.900 -0.019 0.000 1.410 540 G CA -0.156 44.959 45.100 0.024 0.000 0.844 540 G HN 0.972 nan 8.290 nan 0.000 0.478 541 V N -1.346 118.547 119.914 -0.034 0.000 2.495 541 V HA 0.826 4.946 4.120 -0.001 0.000 0.298 541 V C -0.671 175.272 176.094 -0.252 0.000 1.031 541 V CA -1.126 61.013 62.300 -0.269 0.000 0.871 541 V CB 1.305 32.698 31.823 -0.717 0.000 0.988 541 V HN 0.764 nan 8.190 nan 0.000 0.432 542 L N 5.621 126.728 121.223 -0.193 0.000 2.282 542 L HA 0.691 5.030 4.340 -0.001 0.000 0.288 542 L C -0.870 175.978 176.870 -0.037 0.000 1.033 542 L CA -0.115 54.712 54.840 -0.021 0.000 0.807 542 L CB 0.890 42.956 42.059 0.012 0.000 1.209 542 L HN 0.635 nan 8.230 nan 0.000 0.423 543 F N 6.165 126.307 119.950 0.321 0.000 2.391 543 F HA 0.475 5.002 4.527 -0.002 0.000 0.359 543 F C -0.164 175.958 175.800 0.536 0.000 1.122 543 F CA -0.412 57.843 58.000 0.425 0.000 1.120 543 F CB 0.696 39.920 39.000 0.375 0.000 1.142 543 F HN 0.213 nan 8.300 nan 0.000 0.483 544 L N 5.995 127.599 121.223 0.635 0.000 2.313 544 L HA 0.362 4.701 4.340 -0.001 0.000 0.283 544 L C -1.666 175.452 176.870 0.415 0.000 1.013 544 L CA -1.905 53.185 54.840 0.416 0.000 0.816 544 L CB 2.184 44.379 42.059 0.227 0.000 1.236 544 L HN 0.307 nan 8.230 nan 0.000 0.419 545 P HA -0.200 nan 4.420 nan 0.000 0.216 545 P C 1.583 178.942 177.300 0.099 0.000 1.150 545 P CA 1.330 64.311 63.100 -0.198 0.000 0.843 545 P CB 0.216 31.550 31.700 -0.610 0.000 0.787 546 S N -0.396 115.356 115.700 0.086 0.000 2.400 546 S HA -0.148 4.321 4.470 -0.001 0.000 0.232 546 S C 2.030 176.725 174.600 0.158 0.000 1.025 546 S CA 1.215 59.482 58.200 0.111 0.000 0.993 546 S CB -1.425 61.841 63.200 0.110 0.000 0.808 546 S HN 0.150 nan 8.310 nan 0.000 0.478 547 A N 0.897 123.851 122.820 0.224 0.000 2.168 547 A HA 0.381 4.701 4.320 -0.001 0.000 0.215 547 A C 1.942 179.626 177.584 0.167 0.000 1.152 547 A CA 0.637 52.788 52.037 0.188 0.000 0.716 547 A CB -0.472 18.654 19.000 0.211 0.000 0.794 547 A HN 0.584 nan 8.150 nan 0.000 0.465 548 L N -1.814 119.541 121.223 0.219 0.000 2.693 548 L HA 0.284 4.624 4.340 -0.001 0.000 0.235 548 L C 1.424 178.374 176.870 0.133 0.000 1.127 548 L CA 0.451 55.397 54.840 0.177 0.000 0.914 548 L CB 0.212 42.424 42.059 0.254 0.000 1.193 548 L HN 0.494 nan 8.230 nan 0.000 0.502 549 G N 0.961 109.832 108.800 0.119 0.000 2.137 549 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.237 549 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.237 549 G C -0.036 174.911 174.900 0.078 0.000 1.002 549 G CA 0.186 45.336 45.100 0.083 0.000 0.702 549 G HN 0.237 nan 8.290 nan 0.000 0.515 550 L N -1.186 120.091 121.223 0.091 0.000 2.299 550 L HA 0.674 5.014 4.340 -0.001 0.000 0.268 550 L C 0.737 177.602 176.870 -0.007 0.000 1.012 550 L CA -1.120 53.756 54.840 0.060 0.000 0.816 550 L CB 0.849 42.977 42.059 0.115 0.000 1.355 550 L HN -0.116 nan 8.230 nan 0.000 0.457 551 D N -0.906 119.475 120.400 -0.032 0.000 2.423 551 D HA 0.104 4.743 4.640 -0.001 0.000 0.208 551 D C 0.063 176.287 176.300 -0.126 0.000 1.068 551 D CA 0.592 54.553 54.000 -0.066 0.000 0.860 551 D CB 0.968 41.750 40.800 -0.030 0.000 0.992 551 D HN 0.528 nan 8.370 nan 0.000 0.504 552 S N -0.826 114.779 115.700 -0.158 0.000 2.595 552 S HA 0.519 4.988 4.470 -0.001 0.000 0.270 552 S C -1.325 173.163 174.600 -0.188 0.000 1.145 552 S CA -0.972 57.116 58.200 -0.188 0.000 0.825 552 S CB 0.775 64.004 63.200 0.048 0.000 1.107 552 S HN -0.059 nan 8.310 nan 0.000 0.461 553 F N 1.463 121.492 119.950 0.132 0.000 2.450 553 F HA 0.561 5.087 4.527 -0.001 0.000 0.332 553 F C 0.733 176.579 175.800 0.076 0.000 1.093 553 F CA -0.990 57.087 58.000 0.128 0.000 1.003 553 F CB 1.550 40.616 39.000 0.111 0.000 1.151 553 F HN 0.577 nan 8.300 nan 0.000 0.474 554 K N 2.089 122.650 120.400 0.268 0.000 2.326 554 K HA 0.302 4.622 4.320 -0.001 0.000 0.275 554 K C -0.771 175.894 176.600 0.107 0.000 1.018 554 K CA -0.314 56.056 56.287 0.137 0.000 0.962 554 K CB 1.079 33.637 32.500 0.096 0.000 0.953 554 K HN 0.471 nan 8.250 nan 0.000 0.475 555 V N 5.177 125.120 119.914 0.048 0.000 2.488 555 V HA 0.050 4.169 4.120 -0.001 0.000 0.277 555 V C 0.604 176.681 176.094 -0.028 0.000 1.046 555 V CA -0.208 62.097 62.300 0.008 0.000 0.986 555 V CB 0.893 32.715 31.823 -0.002 0.000 0.989 555 V HN 0.696 nan 8.190 nan 0.000 0.475 556 K N 4.093 124.445 120.400 -0.080 0.000 2.402 556 K HA 0.194 4.513 4.320 -0.001 0.000 0.285 556 K C 1.222 177.782 176.600 -0.068 0.000 1.054 556 K CA 0.509 56.735 56.287 -0.102 0.000 1.001 556 K CB 0.958 33.337 32.500 -0.202 0.000 0.946 556 K HN 0.878 nan 8.250 nan 0.000 0.473 557 Q N 2.925 122.699 119.800 -0.044 0.000 2.311 557 Q HA -0.039 4.300 4.340 -0.001 0.000 0.203 557 Q C 0.978 176.970 176.000 -0.014 0.000 0.954 557 Q CA 1.851 57.635 55.803 -0.030 0.000 0.885 557 Q CB -0.291 28.432 28.738 -0.025 0.000 0.963 557 Q HN 0.653 nan 8.270 nan 0.000 0.471 558 K N 0.095 120.489 120.400 -0.009 0.000 2.575 558 K HA 0.616 4.935 4.320 -0.001 0.000 0.236 558 K C -0.518 176.112 176.600 0.049 0.000 0.976 558 K CA -0.849 55.456 56.287 0.030 0.000 0.985 558 K CB -0.227 32.287 32.500 0.022 0.000 1.198 558 K HN 0.436 nan 8.250 nan 0.000 0.464 569 T N 0.895 115.594 114.554 0.240 0.000 2.833 569 T HA 0.556 4.906 4.350 -0.001 0.000 0.297 569 T C -1.211 173.447 174.700 -0.070 0.000 1.015 569 T CA -0.151 62.013 62.100 0.107 0.000 0.963 569 T CB 0.635 69.517 68.868 0.023 0.000 0.955 569 T HN 0.313 nan 8.240 nan 0.000 0.449 570 F N 6.930 126.630 119.950 -0.417 0.000 2.427 570 F HA 0.388 4.914 4.527 -0.001 0.000 0.352 570 F C -1.782 173.608 175.800 -0.683 0.000 1.100 570 F CA -2.235 55.188 58.000 -0.962 0.000 1.191 570 F CB 1.200 39.503 39.000 -1.163 0.000 1.128 570 F HN 0.277 nan 8.300 nan 0.000 0.533 571 P HA 0.041 nan 4.420 nan 0.000 0.244 571 P C -0.600 176.477 177.300 -0.373 0.000 1.769 571 P CA 0.095 62.733 63.100 -0.771 0.000 1.102 571 P CB 0.057 31.181 31.700 -0.960 0.000 1.937 572 V N 5.945 125.736 119.914 -0.204 0.000 2.493 572 V HA -0.004 4.115 4.120 -0.001 0.000 0.292 572 V C -0.723 175.344 176.094 -0.045 0.000 1.016 572 V CA -0.429 61.764 62.300 -0.178 0.000 1.097 572 V CB 0.432 32.139 31.823 -0.195 0.000 0.947 572 V HN 0.363 nan 8.190 nan 0.000 0.479 573 P HA 0.058 nan 4.420 nan 0.000 0.240 573 P C -0.319 176.868 177.300 -0.188 0.000 1.190 573 P CA 0.690 63.717 63.100 -0.121 0.000 0.781 573 P CB 0.136 31.887 31.700 0.085 0.000 0.931 574 Y N -2.226 118.005 120.300 -0.114 0.000 2.630 574 Y HA 0.642 5.191 4.550 -0.001 0.000 0.337 574 Y C -0.042 175.695 175.900 -0.272 0.000 1.051 574 Y CA -1.936 55.937 58.100 -0.378 0.000 1.121 574 Y CB -0.034 38.027 38.460 -0.665 0.000 1.299 574 Y HN -0.366 nan 8.280 nan 0.000 0.498 575 D N 1.465 121.787 120.400 -0.130 0.000 2.372 575 D HA 0.368 5.007 4.640 -0.001 0.000 0.243 575 D C -0.662 175.567 176.300 -0.120 0.000 1.121 575 D CA 0.342 54.258 54.000 -0.141 0.000 0.898 575 D CB 1.317 42.007 40.800 -0.184 0.000 1.202 575 D HN 0.496 nan 8.370 nan 0.000 0.428 576 L N 2.047 123.163 121.223 -0.178 0.000 2.370 576 L HA 0.405 4.744 4.340 -0.001 0.000 0.266 576 L C -1.999 174.648 176.870 -0.372 0.000 1.002 576 L CA -1.708 52.937 54.840 -0.326 0.000 0.818 576 L CB 1.981 43.898 42.059 -0.236 0.000 1.325 576 L HN 0.239 nan 8.230 nan 0.000 0.418 577 P HA 0.330 nan 4.420 nan 0.000 0.274 577 P C -2.753 174.187 177.300 -0.601 0.000 1.256 577 P CA -1.321 61.087 63.100 -1.153 0.000 0.795 577 P CB -0.369 30.587 31.700 -1.240 0.000 1.038 578 P HA 0.226 nan 4.420 nan 0.000 0.275 578 P C -0.337 176.994 177.300 0.051 0.000 1.228 578 P CA -0.011 62.955 63.100 -0.222 0.000 0.786 578 P CB 0.568 32.105 31.700 -0.271 0.000 0.927 579 E N 1.646 121.927 120.200 0.136 0.000 2.174 579 E HA 0.213 4.562 4.350 -0.001 0.000 0.282 579 E C -0.487 176.268 176.600 0.258 0.000 0.992 579 E CA -0.960 55.553 56.400 0.187 0.000 0.803 579 E CB 0.670 30.411 29.700 0.067 0.000 1.090 579 E HN 0.279 nan 8.360 nan 0.000 0.396 580 L N 5.201 126.514 121.223 0.150 0.000 2.514 580 L HA -0.032 4.307 4.340 -0.001 0.000 0.280 580 L C -0.530 176.390 176.870 0.082 0.000 1.223 580 L CA 0.234 54.976 54.840 -0.163 0.000 0.864 580 L CB 0.009 42.002 42.059 -0.110 0.000 1.118 580 L HN 0.448 nan 8.230 nan 0.000 0.494 581 Y N 3.570 123.816 120.300 -0.089 0.000 2.895 581 Y HA 0.144 4.693 4.550 -0.001 0.000 0.334 581 Y C 1.222 177.125 175.900 0.004 0.000 1.261 581 Y CA 0.240 58.346 58.100 0.010 0.000 1.560 581 Y CB -0.364 38.137 38.460 0.069 0.000 1.253 581 Y HN 0.758 nan 8.280 nan 0.000 0.582 582 G N 1.654 110.528 108.800 0.125 0.000 2.716 582 G HA2 0.189 4.148 3.960 -0.001 0.000 0.251 582 G HA3 0.189 4.148 3.960 -0.001 0.000 0.251 582 G C 0.929 175.877 174.900 0.080 0.000 1.224 582 G CA 0.059 45.201 45.100 0.070 0.000 0.891 582 G HN 0.729 nan 8.290 nan 0.000 0.561 583 S N -0.801 114.933 115.700 0.057 0.000 2.428 583 S HA -0.105 4.365 4.470 -0.001 0.000 0.230 583 S C 1.739 176.370 174.600 0.052 0.000 1.014 583 S CA 1.381 59.617 58.200 0.060 0.000 0.957 583 S CB -0.137 63.090 63.200 0.045 0.000 0.784 583 S HN 0.756 nan 8.310 nan 0.000 0.499 584 K N 0.779 121.199 120.400 0.033 0.000 2.417 584 K HA 0.204 4.523 4.320 -0.001 0.000 0.196 584 K C -0.689 175.912 176.600 0.001 0.000 1.023 584 K CA -0.178 56.124 56.287 0.024 0.000 1.122 584 K CB -0.069 32.443 32.500 0.020 0.000 0.850 584 K HN 0.189 nan 8.250 nan 0.000 0.521 585 D N 2.060 122.447 120.400 -0.022 0.000 2.264 585 D HA 0.249 4.888 4.640 -0.001 0.000 0.249 585 D C -0.484 175.752 176.300 -0.106 0.000 1.070 585 D CA -0.110 53.800 54.000 -0.151 0.000 0.912 585 D CB 1.270 41.865 40.800 -0.341 0.000 1.193 585 D HN 0.099 nan 8.370 nan 0.000 0.427 586 R N 1.194 121.596 120.500 -0.163 0.000 2.725 586 R HA 0.384 4.724 4.340 -0.001 0.000 0.277 586 R C -2.501 173.833 176.300 0.056 0.000 0.987 586 R CA -1.702 54.404 56.100 0.010 0.000 0.901 586 R CB 2.571 32.910 30.300 0.065 0.000 1.207 586 R HN 0.224 nan 8.270 nan 0.000 0.463 587 P HA -0.095 nan 4.420 nan 0.000 0.271 587 P C -0.497 177.106 177.300 0.505 0.000 1.216 587 P CA -0.176 63.321 63.100 0.662 0.000 0.771 587 P CB 0.591 32.661 31.700 0.616 0.000 0.864 588 W N 6.039 127.584 121.300 0.408 0.000 2.417 588 W HA 0.127 4.787 4.660 -0.001 0.000 0.332 588 W C -1.432 175.369 176.519 0.471 0.000 1.413 588 W CA 0.249 57.749 57.345 0.258 0.000 1.299 588 W CB 0.000 29.479 29.460 0.031 0.000 1.304 588 W HN 0.276 nan 8.180 nan 0.000 0.565 589 I N 9.714 130.006 120.570 -0.462 0.000 2.389 589 I HA 0.058 4.227 4.170 -0.001 0.000 0.288 589 I C 0.847 176.684 176.117 -0.467 0.000 0.999 589 I CA -0.810 60.312 61.300 -0.296 0.000 1.129 589 I CB 1.181 39.074 38.000 -0.179 0.000 1.288 589 I HN 0.612 nan 8.210 nan 0.000 0.444 590 W N 6.818 127.986 121.300 -0.221 0.000 2.584 590 W HA -0.023 4.636 4.660 -0.002 0.000 0.264 590 W C 0.670 177.406 176.519 0.362 0.000 1.264 590 W CA 0.702 58.184 57.345 0.229 0.000 1.306 590 W CB -0.974 28.880 29.460 0.656 0.000 1.110 590 W HN 0.615 nan 8.180 nan 0.000 0.606 591 N N 1.726 120.512 118.700 0.143 0.000 2.328 591 N HA 0.144 4.883 4.740 -0.001 0.000 0.247 591 N C -0.071 175.367 175.510 -0.120 0.000 1.165 591 N CA -0.170 52.806 53.050 -0.124 0.000 0.873 591 N CB -0.962 37.382 38.487 -0.239 0.000 1.125 591 N HN 0.435 nan 8.380 nan 0.000 0.513 592 I N -3.761 116.718 120.570 -0.152 0.000 2.846 592 I HA 0.747 4.916 4.170 -0.001 0.000 0.307 592 I C -2.804 173.036 176.117 -0.462 0.000 1.053 592 I CA -2.702 58.415 61.300 -0.306 0.000 1.050 592 I CB 2.529 40.320 38.000 -0.347 0.000 1.239 592 I HN -0.288 nan 8.210 nan 0.000 0.439 593 P HA 0.279 nan 4.420 nan 0.000 0.282 593 P C -1.792 175.107 177.300 -0.668 0.000 1.249 593 P CA -0.035 62.827 63.100 -0.396 0.000 0.806 593 P CB 0.438 31.992 31.700 -0.243 0.000 0.984 594 Y N 0.676 120.952 120.300 -0.040 0.000 2.349 594 Y HA 0.295 4.844 4.550 -0.002 0.000 0.324 594 Y C 0.933 176.788 175.900 -0.075 0.000 1.005 594 Y CA -0.565 57.480 58.100 -0.092 0.000 1.240 594 Y CB 1.687 39.999 38.460 -0.247 0.000 1.117 594 Y HN 0.149 nan 8.280 nan 0.000 0.463 595 V N -2.050 117.920 119.914 0.093 0.000 3.382 595 V HA 0.339 4.458 4.120 -0.001 0.000 0.296 595 V C 1.223 177.382 176.094 0.109 0.000 1.529 595 V CA 0.535 62.887 62.300 0.086 0.000 1.048 595 V CB 0.023 31.862 31.823 0.027 0.000 0.878 595 V HN 0.482 nan 8.190 nan 0.000 0.442 596 K N 1.073 121.551 120.400 0.131 0.000 2.243 596 K HA 0.766 5.085 4.320 -0.001 0.000 0.201 596 K C 0.980 177.661 176.600 0.134 0.000 1.051 596 K CA 1.113 57.468 56.287 0.113 0.000 0.970 596 K CB 0.004 32.566 32.500 0.103 0.000 0.755 596 K HN 1.353 nan 8.250 nan 0.000 0.465 597 A N 1.371 124.308 122.820 0.196 0.000 2.427 597 A HA 0.662 4.981 4.320 -0.001 0.000 0.298 597 A C -3.148 174.606 177.584 0.284 0.000 1.036 597 A CA -1.730 50.422 52.037 0.192 0.000 0.701 597 A CB 1.770 20.867 19.000 0.162 0.000 1.250 597 A HN 0.107 nan 8.150 nan 0.000 0.412 598 P HA 0.363 nan 4.420 nan 0.000 0.276 598 P C -1.025 176.330 177.300 0.093 0.000 1.244 598 P CA -0.023 63.215 63.100 0.230 0.000 0.801 598 P CB 1.055 32.840 31.700 0.141 0.000 1.006 599 D N -0.612 119.794 120.400 0.009 0.000 2.539 599 D HA 0.090 4.729 4.640 -0.001 0.000 0.276 599 D C 1.022 177.212 176.300 -0.182 0.000 1.206 599 D CA -0.367 53.452 54.000 -0.302 0.000 1.081 599 D CB -0.961 39.451 40.800 -0.647 0.000 1.142 599 D HN 0.182 nan 8.370 nan 0.000 0.595 600 T N -0.931 113.453 114.554 -0.284 0.000 2.751 600 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 600 T C 0.887 175.331 174.700 -0.426 0.000 1.045 600 T CA 1.493 63.364 62.100 -0.382 0.000 1.142 600 T CB -0.435 68.112 68.868 -0.535 0.000 0.851 600 T HN 0.430 nan 8.240 nan 0.000 0.474 601 H N -0.775 118.285 119.070 -0.017 0.000 2.505 601 H HA 0.400 4.955 4.556 -0.001 0.000 0.286 601 H C 1.713 177.070 175.328 0.048 0.000 1.072 601 H CA 0.356 56.417 56.048 0.023 0.000 1.141 601 H CB 0.134 29.920 29.762 0.039 0.000 1.550 601 H HN 0.482 nan 8.280 nan 0.000 0.547 602 G N 1.665 110.526 108.800 0.103 0.000 2.160 602 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 602 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 602 G C -0.051 174.944 174.900 0.158 0.000 1.008 602 G CA 0.004 45.169 45.100 0.110 0.000 0.724 602 G HN 0.305 nan 8.290 nan 0.000 0.514 603 N N -0.439 118.393 118.700 0.219 0.000 2.443 603 N HA 0.765 5.504 4.740 -0.001 0.000 0.293 603 N C 0.555 176.312 175.510 0.412 0.000 1.159 603 N CA -0.486 52.731 53.050 0.278 0.000 0.904 603 N CB 0.981 39.648 38.487 0.301 0.000 1.214 603 N HN 0.048 nan 8.380 nan 0.000 0.513 604 M N -0.161 119.649 119.600 0.350 0.000 2.705 604 M HA 0.415 4.894 4.480 -0.001 0.000 0.272 604 M C -0.378 176.122 176.300 0.332 0.000 1.172 604 M CA -0.577 54.921 55.300 0.330 0.000 0.901 604 M CB 1.067 33.773 32.600 0.176 0.000 1.516 604 M HN 0.491 nan 8.290 nan 0.000 0.530 605 W N 1.317 122.538 121.300 -0.132 0.000 2.587 605 W HA 0.627 5.285 4.660 -0.002 0.000 0.324 605 W C -2.294 174.180 176.519 -0.074 0.000 1.008 605 W CA -0.511 56.788 57.345 -0.075 0.000 1.265 605 W CB 1.297 30.663 29.460 -0.156 0.000 1.328 605 W HN 0.252 nan 8.180 nan 0.000 0.432 606 V N 7.822 127.518 119.914 -0.363 0.000 2.380 606 V HA 0.202 4.322 4.120 -0.001 0.000 0.272 606 V C -1.906 173.879 176.094 -0.514 0.000 1.011 606 V CA -1.272 60.815 62.300 -0.354 0.000 0.826 606 V CB 1.340 33.046 31.823 -0.195 0.000 1.040 606 V HN 0.357 nan 8.190 nan 0.000 0.441 607 P HA 0.611 nan 4.420 nan 0.000 0.282 607 P C -0.280 176.809 177.300 -0.352 0.000 1.274 607 P CA 0.324 63.077 63.100 -0.578 0.000 0.770 607 P CB 1.465 32.866 31.700 -0.499 0.000 0.867 608 S N 0.000 115.523 115.700 -0.296 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 608 S CA 0.000 58.079 58.200 -0.201 0.000 1.107 608 S CB 0.000 63.096 63.200 -0.173 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517