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 1rg1_1_B 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 HASSMPNAES WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFFX DATA SEQUENCE XXXXXXATFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVP 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 0.000 175.381 175.510 -0.215 0.000 1.280 162 N CA 0.000 52.941 53.050 -0.181 0.000 0.885 162 N CB 0.000 38.378 38.487 -0.182 0.000 1.341 163 P HA 0.125 nan 4.420 nan 0.000 0.231 163 P C 0.440 177.595 177.300 -0.241 0.000 1.168 163 P CA 0.705 63.575 63.100 -0.384 0.000 0.779 163 P CB 0.042 31.356 31.700 -0.643 0.000 0.844 164 F N 0.124 120.074 119.950 -0.000 0.000 2.219 164 F HA 0.097 4.624 4.527 -0.001 0.000 0.294 164 F C 1.340 177.323 175.800 0.305 0.000 1.086 164 F CA 0.351 58.395 58.000 0.072 0.000 1.330 164 F CB -1.129 37.627 39.000 -0.406 0.000 1.047 164 F HN -0.172 nan 8.300 nan 0.000 0.495 165 Q N -0.444 119.485 119.800 0.215 0.000 2.457 165 Q HA -0.264 4.075 4.340 -0.001 0.000 0.283 165 Q C -0.547 175.679 176.000 0.377 0.000 1.234 165 Q CA 0.668 56.596 55.803 0.209 0.000 0.877 165 Q CB -2.445 26.407 28.738 0.189 0.000 1.250 165 Q HN 0.495 nan 8.270 nan 0.000 0.481 166 F N 0.644 120.584 119.950 -0.018 0.000 2.404 166 F HA 0.522 5.048 4.527 -0.001 0.000 0.354 166 F C -0.453 175.255 175.800 -0.153 0.000 1.122 166 F CA -0.713 57.351 58.000 0.108 0.000 1.080 166 F CB 0.699 39.620 39.000 -0.131 0.000 1.131 166 F HN -0.034 nan 8.300 nan 0.000 0.471 167 Y N 5.091 125.140 120.300 -0.418 0.000 2.602 167 Y HA 0.628 5.178 4.550 -0.001 0.000 0.342 167 Y C -0.744 174.925 175.900 -0.386 0.000 1.029 167 Y CA -1.142 56.804 58.100 -0.256 0.000 1.080 167 Y CB 1.661 40.118 38.460 -0.005 0.000 1.284 167 Y HN 0.391 nan 8.280 nan 0.000 0.485 168 L N 1.066 122.309 121.223 0.033 0.000 2.334 168 L HA 0.606 4.946 4.340 -0.001 0.000 0.270 168 L C 0.188 177.129 176.870 0.118 0.000 1.018 168 L CA -1.076 53.753 54.840 -0.019 0.000 0.811 168 L CB 1.867 43.864 42.059 -0.103 0.000 1.271 168 L HN 0.754 nan 8.230 nan 0.000 0.443 169 T N -1.343 113.255 114.554 0.073 0.000 2.828 169 T HA 0.231 4.580 4.350 -0.001 0.000 0.290 169 T C 0.117 174.923 174.700 0.175 0.000 1.019 169 T CA -0.754 61.430 62.100 0.140 0.000 1.031 169 T CB 1.041 69.932 68.868 0.038 0.000 1.001 169 T HN 0.586 nan 8.240 nan 0.000 0.531 170 R N 0.503 121.148 120.500 0.242 0.000 2.590 170 R HA 0.389 4.728 4.340 -0.001 0.000 0.274 170 R C -1.252 175.131 176.300 0.138 0.000 1.061 170 R CA -0.424 55.790 56.100 0.190 0.000 1.081 170 R CB 0.205 30.624 30.300 0.200 0.000 0.984 170 R HN 0.539 nan 8.270 nan 0.000 0.448 171 V N 3.979 123.936 119.914 0.072 0.000 2.378 171 V HA 0.114 4.234 4.120 -0.001 0.000 0.288 171 V C -0.014 176.055 176.094 -0.041 0.000 1.016 171 V CA -0.505 61.796 62.300 0.001 0.000 0.840 171 V CB 1.527 33.346 31.823 -0.008 0.000 0.994 171 V HN 0.891 nan 8.190 nan 0.000 0.431 172 S N 4.294 119.915 115.700 -0.131 0.000 2.465 172 S HA 0.496 4.965 4.470 -0.001 0.000 0.280 172 S C 1.159 175.690 174.600 -0.115 0.000 1.232 172 S CA 0.823 58.948 58.200 -0.125 0.000 1.066 172 S CB 0.042 63.132 63.200 -0.183 0.000 0.929 172 S HN 1.656 nan 8.310 nan 0.000 0.494 173 G N 2.847 111.622 108.800 -0.041 0.000 2.284 173 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.201 173 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.201 173 G C 0.200 175.096 174.900 -0.006 0.000 0.998 173 G CA -0.145 44.941 45.100 -0.025 0.000 0.651 173 G HN 1.782 nan 8.290 nan 0.000 0.489 174 V N -0.711 119.206 119.914 0.006 0.000 3.133 174 V HA 0.650 4.769 4.120 -0.001 0.000 0.305 174 V C 0.830 176.974 176.094 0.083 0.000 1.084 174 V CA -0.793 61.541 62.300 0.057 0.000 1.089 174 V CB 0.853 32.721 31.823 0.076 0.000 1.073 174 V HN 0.322 nan 8.190 nan 0.000 0.477 175 K N 3.184 123.675 120.400 0.152 0.000 2.436 175 K HA 0.172 4.491 4.320 -0.001 0.000 0.275 175 K C -1.594 175.004 176.600 -0.004 0.000 0.999 175 K CA -0.741 55.588 56.287 0.071 0.000 0.980 175 K CB 0.490 33.028 32.500 0.064 0.000 0.919 175 K HN 0.557 nan 8.250 nan 0.000 0.484 176 P HA -0.277 nan 4.420 nan 0.000 0.217 176 P C 0.711 177.888 177.300 -0.205 0.000 1.148 176 P CA 1.580 64.619 63.100 -0.103 0.000 0.834 176 P CB 0.077 31.725 31.700 -0.086 0.000 0.783 177 K N -1.550 118.673 120.400 -0.295 0.000 2.280 177 K HA -0.157 4.163 4.320 -0.001 0.000 0.202 177 K C 1.168 177.346 176.600 -0.705 0.000 1.047 177 K CA 1.415 57.430 56.287 -0.453 0.000 0.942 177 K CB -0.852 31.354 32.500 -0.490 0.000 0.739 177 K HN 0.129 nan 8.250 nan 0.000 0.457 178 Y N 0.518 120.577 120.300 -0.402 0.000 2.466 178 Y HA 0.185 4.734 4.550 -0.001 0.000 0.272 178 Y C 1.076 176.587 175.900 -0.649 0.000 1.169 178 Y CA -0.087 57.664 58.100 -0.581 0.000 1.285 178 Y CB 0.295 38.690 38.460 -0.109 0.000 1.078 178 Y HN 0.180 nan 8.280 nan 0.000 0.523 179 N N -1.457 117.045 118.700 -0.329 0.000 2.197 179 N HA -0.031 4.709 4.740 -0.001 0.000 0.201 179 N C 1.854 177.272 175.510 -0.153 0.000 1.148 179 N CA 0.812 53.765 53.050 -0.161 0.000 0.883 179 N CB 0.115 38.577 38.487 -0.041 0.000 1.012 179 N HN 0.252 nan 8.380 nan 0.000 0.507 180 S N -0.265 115.274 115.700 -0.269 0.000 2.359 180 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 180 S C 1.724 176.338 174.600 0.023 0.000 1.035 180 S CA 1.474 59.603 58.200 -0.118 0.000 1.018 180 S CB -0.714 62.404 63.200 -0.136 0.000 0.876 180 S HN 0.208 nan 8.310 nan 0.000 0.448 181 G N 0.746 109.615 108.800 0.115 0.000 3.448 181 G HA2 0.624 4.583 3.960 -0.001 0.000 0.261 181 G HA3 0.624 4.583 3.960 -0.001 0.000 0.261 181 G C 0.096 175.302 174.900 0.510 0.000 1.173 181 G CA 0.122 45.438 45.100 0.360 0.000 0.835 181 G HN 0.824 nan 8.290 nan 0.000 0.534 182 A N -0.014 123.028 122.820 0.370 0.000 2.281 182 A HA 0.871 5.191 4.320 -0.001 0.000 0.329 182 A C -0.694 177.031 177.584 0.236 0.000 1.122 182 A CA -0.548 51.708 52.037 0.364 0.000 0.850 182 A CB 1.132 20.318 19.000 0.309 0.000 1.207 182 A HN 0.228 nan 8.150 nan 0.000 0.495 183 L N 0.875 122.223 121.223 0.208 0.000 2.362 183 L HA 0.401 4.740 4.340 -0.001 0.000 0.275 183 L C -0.326 176.682 176.870 0.230 0.000 0.998 183 L CA -0.680 54.238 54.840 0.130 0.000 0.820 183 L CB 1.915 43.976 42.059 0.003 0.000 1.270 183 L HN 0.951 nan 8.230 nan 0.000 0.415 184 H N 1.516 120.630 119.070 0.074 0.000 2.495 184 H HA 0.250 4.806 4.556 -0.001 0.000 0.350 184 H C 0.775 176.027 175.328 -0.126 0.000 1.202 184 H CA -0.084 56.022 56.048 0.096 0.000 1.322 184 H CB 1.548 31.327 29.762 0.028 0.000 1.544 184 H HN 0.626 nan 8.280 nan 0.000 0.565 185 I N 1.840 121.813 120.570 -0.995 0.000 2.423 185 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 185 I C 1.580 177.279 176.117 -0.698 0.000 1.151 185 I CA 1.394 62.023 61.300 -1.118 0.000 1.421 185 I CB -0.109 36.790 38.000 -1.836 0.000 1.079 185 I HN 0.614 nan 8.210 nan 0.000 0.431 186 K N 0.529 120.680 120.400 -0.416 0.000 2.147 186 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 186 K C 1.609 178.049 176.600 -0.267 0.000 1.049 186 K CA 1.628 57.770 56.287 -0.242 0.000 0.936 186 K CB -0.148 32.344 32.500 -0.013 0.000 0.722 186 K HN 0.469 nan 8.250 nan 0.000 0.446 187 D N 0.910 121.161 120.400 -0.249 0.000 2.117 187 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 187 D C 1.912 177.724 176.300 -0.813 0.000 0.982 187 D CA 1.034 54.828 54.000 -0.343 0.000 0.828 187 D CB -0.111 40.569 40.800 -0.199 0.000 0.967 187 D HN 0.210 nan 8.370 nan 0.000 0.464 188 I N 0.644 120.732 120.570 -0.804 0.000 2.394 188 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 188 I C 2.065 177.689 176.117 -0.822 0.000 1.136 188 I CA 0.761 61.428 61.300 -1.055 0.000 1.425 188 I CB -0.019 37.656 38.000 -0.542 0.000 1.079 188 I HN -0.070 nan 8.210 nan 0.000 0.425 189 L N 0.139 121.029 121.223 -0.554 0.000 2.592 189 L HA 0.096 4.435 4.340 -0.001 0.000 0.227 189 L C 1.323 178.124 176.870 -0.115 0.000 1.127 189 L CA -0.276 54.366 54.840 -0.330 0.000 0.884 189 L CB -0.155 41.590 42.059 -0.524 0.000 1.065 189 L HN 0.199 nan 8.230 nan 0.000 0.457 190 S N 0.519 116.091 115.700 -0.214 0.000 2.568 190 S HA 0.101 4.571 4.470 -0.001 0.000 0.282 190 S C -1.370 173.313 174.600 0.139 0.000 1.338 190 S CA -0.970 57.198 58.200 -0.054 0.000 1.045 190 S CB 0.922 64.067 63.200 -0.092 0.000 0.873 190 S HN -0.066 nan 8.310 nan 0.000 0.516 191 P HA -0.081 nan 4.420 nan 0.000 0.220 191 P C 1.257 178.631 177.300 0.124 0.000 1.144 191 P CA 1.064 64.303 63.100 0.231 0.000 0.800 191 P CB -0.107 31.616 31.700 0.039 0.000 0.772 192 L N -3.191 118.104 121.223 0.120 0.000 2.275 192 L HA -0.108 4.231 4.340 -0.001 0.000 0.215 192 L C 1.874 178.797 176.870 0.089 0.000 1.119 192 L CA 1.061 55.961 54.840 0.100 0.000 0.790 192 L CB -0.672 41.465 42.059 0.129 0.000 0.919 192 L HN -0.059 nan 8.230 nan 0.000 0.443 193 F N -0.233 119.628 119.950 -0.149 0.000 2.754 193 F HA 0.319 4.845 4.527 -0.001 0.000 0.297 193 F C 1.282 176.733 175.800 -0.580 0.000 1.122 193 F CA 0.193 58.056 58.000 -0.229 0.000 1.400 193 F CB 0.385 39.311 39.000 -0.124 0.000 1.117 193 F HN 0.016 nan 8.300 nan 0.000 0.587 194 G N -0.915 107.581 108.800 -0.507 0.000 2.345 194 G HA2 0.164 4.124 3.960 -0.001 0.000 0.310 194 G HA3 0.164 4.124 3.960 -0.001 0.000 0.310 194 G C -1.118 173.445 174.900 -0.561 0.000 1.476 194 G CA -1.130 43.343 45.100 -1.044 0.000 0.978 194 G HN -0.225 nan 8.290 nan 0.000 0.656 195 T N 1.867 116.262 114.554 -0.264 0.000 2.794 195 T HA 0.402 4.751 4.350 -0.001 0.000 0.304 195 T C 0.541 175.152 174.700 -0.149 0.000 0.973 195 T CA -0.225 61.828 62.100 -0.078 0.000 0.972 195 T CB 0.834 69.734 68.868 0.052 0.000 0.952 195 T HN 0.563 nan 8.240 nan 0.000 0.509 196 L N 5.087 125.910 121.223 -0.667 0.000 2.499 196 L HA 0.091 4.430 4.340 -0.001 0.000 0.273 196 L C 1.028 177.743 176.870 -0.257 0.000 1.195 196 L CA 0.697 55.307 54.840 -0.383 0.000 0.882 196 L CB 0.570 42.214 42.059 -0.691 0.000 1.133 196 L HN 0.481 nan 8.230 nan 0.000 0.483 197 V N 2.139 122.026 119.914 -0.045 0.000 2.806 197 V HA 0.290 4.409 4.120 -0.001 0.000 0.239 197 V C 0.509 176.609 176.094 0.011 0.000 1.113 197 V CA 1.067 63.359 62.300 -0.014 0.000 1.137 197 V CB 0.504 32.338 31.823 0.018 0.000 0.865 197 V HN 0.924 nan 8.190 nan 0.000 0.482 198 S N -0.507 115.237 115.700 0.073 0.000 2.615 198 S HA 0.725 5.195 4.470 -0.001 0.000 0.269 198 S C -0.793 174.009 174.600 0.337 0.000 1.161 198 S CA -0.100 58.197 58.200 0.162 0.000 0.817 198 S CB 2.230 65.516 63.200 0.144 0.000 1.131 198 S HN 0.581 nan 8.310 nan 0.000 0.467 199 S N -0.316 115.601 115.700 0.361 0.000 2.556 199 S HA 0.898 5.367 4.470 -0.001 0.000 0.271 199 S C -0.867 173.816 174.600 0.138 0.000 1.135 199 S CA -0.652 57.699 58.200 0.253 0.000 0.858 199 S CB 1.389 64.735 63.200 0.243 0.000 1.114 199 S HN 1.917 nan 8.310 nan 0.000 0.468 200 A N 1.752 124.419 122.820 -0.255 0.000 2.343 200 A HA 0.767 5.086 4.320 -0.001 0.000 0.316 200 A C -0.779 176.792 177.584 -0.021 0.000 1.104 200 A CA -0.690 51.172 52.037 -0.292 0.000 0.768 200 A CB 1.209 19.704 19.000 -0.841 0.000 1.213 200 A HN 0.668 nan 8.150 nan 0.000 0.456 201 Q N 2.087 121.920 119.800 0.054 0.000 2.381 201 Q HA 0.366 4.705 4.340 -0.001 0.000 0.263 201 Q C -1.625 174.562 176.000 0.312 0.000 1.030 201 Q CA 0.020 55.989 55.803 0.277 0.000 0.772 201 Q CB 1.300 30.248 28.738 0.350 0.000 1.232 201 Q HN 0.621 nan 8.270 nan 0.000 0.476 202 F N 2.195 122.300 119.950 0.257 0.000 2.411 202 F HA 0.423 4.949 4.527 -0.001 0.000 0.350 202 F C 0.940 176.946 175.800 0.342 0.000 1.114 202 F CA -0.074 58.141 58.000 0.358 0.000 1.135 202 F CB 0.826 40.007 39.000 0.302 0.000 1.120 202 F HN 0.380 nan 8.300 nan 0.000 0.495 203 N N 1.284 120.329 118.700 0.575 0.000 3.339 203 N HA 0.055 4.794 4.740 -0.001 0.000 0.275 203 N C -0.540 175.144 175.510 0.290 0.000 1.514 203 N CA -0.404 52.734 53.050 0.147 0.000 0.879 203 N CB 0.846 39.108 38.487 -0.375 0.000 1.557 203 N HN 0.433 nan 8.380 nan 0.000 0.524 204 Y N 0.646 120.910 120.300 -0.060 0.000 2.351 204 Y HA 0.460 5.010 4.550 -0.001 0.000 0.291 204 Y C 0.470 176.428 175.900 0.098 0.000 1.153 204 Y CA 0.725 58.908 58.100 0.138 0.000 1.193 204 Y CB -0.118 38.424 38.460 0.137 0.000 1.187 204 Y HN 0.477 nan 8.280 nan 0.000 0.524 205 C N 1.833 120.959 119.300 -0.290 0.000 2.376 205 C HA 0.577 5.037 4.460 -0.001 0.000 0.335 205 C C -1.150 173.643 174.990 -0.328 0.000 1.229 205 C CA -0.667 58.197 59.018 -0.256 0.000 1.867 205 C CB -0.350 27.279 27.740 -0.186 0.000 2.319 205 C HN 0.289 nan 8.230 nan 0.000 0.515 206 F N 1.421 121.396 119.950 0.041 0.000 2.561 206 F HA 0.368 4.894 4.527 -0.001 0.000 0.313 206 F C -0.125 175.730 175.800 0.092 0.000 1.126 206 F CA -0.583 57.473 58.000 0.093 0.000 0.918 206 F CB 1.155 40.192 39.000 0.062 0.000 1.199 206 F HN 0.436 nan 8.300 nan 0.000 0.444 207 D N 2.848 123.432 120.400 0.307 0.000 2.460 207 D HA 0.311 4.951 4.640 -0.001 0.000 0.232 207 D C 0.592 177.081 176.300 0.315 0.000 1.079 207 D CA -0.138 54.022 54.000 0.267 0.000 0.864 207 D CB 1.766 42.689 40.800 0.205 0.000 1.048 207 D HN 0.299 nan 8.370 nan 0.000 0.523 208 V N 3.583 123.617 119.914 0.200 0.000 2.379 208 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 208 V C 1.700 177.800 176.094 0.010 0.000 1.044 208 V CA 1.304 63.655 62.300 0.084 0.000 1.036 208 V CB -0.286 31.529 31.823 -0.013 0.000 0.664 208 V HN 0.499 nan 8.190 nan 0.000 0.453 209 D N -0.830 119.645 120.400 0.124 0.000 2.106 209 D HA -0.258 4.382 4.640 -0.001 0.000 0.191 209 D C 1.690 178.081 176.300 0.152 0.000 0.997 209 D CA 1.810 55.908 54.000 0.163 0.000 0.834 209 D CB -0.353 40.573 40.800 0.211 0.000 0.956 209 D HN 0.660 nan 8.370 nan 0.000 0.448 210 W N 1.115 122.440 121.300 0.041 0.000 2.358 210 W HA -0.148 4.511 4.660 -0.001 0.000 0.303 210 W C 2.090 178.619 176.519 0.016 0.000 1.208 210 W CA 0.938 58.309 57.345 0.043 0.000 1.274 210 W CB -0.477 29.027 29.460 0.075 0.000 1.138 210 W HN 0.017 nan 8.180 nan 0.000 0.515 211 L N 0.590 121.911 121.223 0.163 0.000 2.017 211 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 211 L C 2.260 179.049 176.870 -0.134 0.000 1.073 211 L CA 2.217 57.021 54.840 -0.060 0.000 0.745 211 L CB -1.390 40.805 42.059 0.227 0.000 0.894 211 L HN -0.024 nan 8.230 nan 0.000 0.432 212 V N -0.115 119.712 119.914 -0.144 0.000 2.332 212 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 212 V C 2.571 178.615 176.094 -0.083 0.000 1.055 212 V CA 2.205 64.403 62.300 -0.170 0.000 1.038 212 V CB -0.731 30.815 31.823 -0.461 0.000 0.651 212 V HN 0.488 nan 8.190 nan 0.000 0.450 213 K N -0.457 119.850 120.400 -0.155 0.000 2.362 213 K HA -0.139 4.180 4.320 -0.001 0.000 0.200 213 K C 2.129 178.573 176.600 -0.261 0.000 1.046 213 K CA 0.726 56.916 56.287 -0.161 0.000 0.952 213 K CB -0.087 32.324 32.500 -0.149 0.000 0.753 213 K HN 0.436 nan 8.250 nan 0.000 0.466 214 Q N -0.432 119.113 119.800 -0.426 0.000 2.311 214 Q HA -0.028 4.312 4.340 -0.001 0.000 0.203 214 Q C 0.069 175.860 176.000 -0.349 0.000 0.954 214 Q CA 0.896 56.381 55.803 -0.530 0.000 0.885 214 Q CB -0.109 28.075 28.738 -0.924 0.000 0.963 214 Q HN 0.311 nan 8.270 nan 0.000 0.471 215 Y N 1.624 121.778 120.300 -0.243 0.000 2.411 215 Y HA 0.129 4.679 4.550 -0.001 0.000 0.333 215 Y C -1.706 174.134 175.900 -0.100 0.000 1.186 215 Y CA -2.318 55.716 58.100 -0.109 0.000 1.381 215 Y CB -0.071 38.369 38.460 -0.034 0.000 1.273 215 Y HN -0.003 nan 8.280 nan 0.000 0.546 216 P HA 0.048 nan 4.420 nan 0.000 0.269 216 P C -2.145 175.097 177.300 -0.097 0.000 1.209 216 P CA -1.272 61.763 63.100 -0.109 0.000 0.776 216 P CB 0.503 32.032 31.700 -0.285 0.000 0.876 217 P HA -0.228 nan 4.420 nan 0.000 0.216 217 P C 1.339 178.594 177.300 -0.075 0.000 1.150 217 P CA 1.622 64.681 63.100 -0.068 0.000 0.843 217 P CB -0.278 31.378 31.700 -0.073 0.000 0.787 218 E N -1.308 118.774 120.200 -0.196 0.000 2.338 218 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 218 E C 0.872 177.498 176.600 0.042 0.000 1.007 218 E CA 1.130 57.429 56.400 -0.169 0.000 0.849 218 E CB -0.794 28.715 29.700 -0.319 0.000 0.774 218 E HN 0.270 nan 8.360 nan 0.000 0.506 219 F N 0.733 120.714 119.950 0.052 0.000 2.678 219 F HA 0.365 4.891 4.527 -0.001 0.000 0.305 219 F C 1.986 177.793 175.800 0.012 0.000 1.090 219 F CA -0.795 57.247 58.000 0.070 0.000 1.272 219 F CB -0.076 39.017 39.000 0.155 0.000 1.060 219 F HN -0.103 nan 8.300 nan 0.000 0.576 220 R N 0.475 121.065 120.500 0.150 0.000 2.237 220 R HA -0.046 4.294 4.340 -0.001 0.000 0.219 220 R C 1.298 177.589 176.300 -0.015 0.000 1.080 220 R CA 0.850 56.966 56.100 0.026 0.000 0.995 220 R CB -0.013 30.307 30.300 0.034 0.000 0.875 220 R HN 0.209 nan 8.270 nan 0.000 0.462 221 K N -0.055 120.364 120.400 0.032 0.000 2.358 221 K HA 0.097 4.416 4.320 -0.001 0.000 0.200 221 K C -0.108 176.498 176.600 0.009 0.000 1.030 221 K CA -0.128 56.172 56.287 0.021 0.000 1.097 221 K CB 0.610 33.133 32.500 0.038 0.000 0.862 221 K HN -0.118 nan 8.250 nan 0.000 0.534 222 K N 1.815 122.221 120.400 0.010 0.000 2.380 222 K HA 0.120 4.439 4.320 -0.001 0.000 0.267 222 K C -2.570 174.004 176.600 -0.043 0.000 0.990 222 K CA -2.082 54.203 56.287 -0.004 0.000 0.946 222 K CB -0.329 32.173 32.500 0.002 0.000 0.937 222 K HN -0.122 nan 8.250 nan 0.000 0.491 223 P HA 0.167 nan 4.420 nan 0.000 0.268 223 P C -0.422 176.878 177.300 0.000 0.000 1.204 223 P CA 0.238 63.337 63.100 -0.002 0.000 0.768 223 P CB 0.378 32.093 31.700 0.026 0.000 0.842 224 I N 3.143 123.693 120.570 -0.033 0.000 2.465 224 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 224 I C -0.496 175.623 176.117 0.002 0.000 1.014 224 I CA -0.960 60.320 61.300 -0.033 0.000 1.093 224 I CB 1.818 39.722 38.000 -0.160 0.000 1.267 224 I HN 0.144 nan 8.210 nan 0.000 0.431 225 L N 7.701 128.948 121.223 0.040 0.000 2.296 225 L HA 0.572 4.911 4.340 -0.001 0.000 0.286 225 L C -1.192 175.616 176.870 -0.104 0.000 1.023 225 L CA -0.151 54.678 54.840 -0.018 0.000 0.812 225 L CB 1.167 43.260 42.059 0.057 0.000 1.223 225 L HN 0.436 nan 8.230 nan 0.000 0.421 226 L N 6.244 127.369 121.223 -0.164 0.000 2.272 226 L HA 0.520 4.859 4.340 -0.001 0.000 0.289 226 L C -0.779 175.935 176.870 -0.260 0.000 1.032 226 L CA -0.861 53.842 54.840 -0.229 0.000 0.810 226 L CB 1.606 43.376 42.059 -0.482 0.000 1.205 226 L HN 0.330 nan 8.230 nan 0.000 0.422 227 V N 3.747 123.505 119.914 -0.260 0.000 2.347 227 V HA 0.412 4.531 4.120 -0.001 0.000 0.280 227 V C -0.036 175.958 176.094 -0.167 0.000 1.021 227 V CA -0.524 61.521 62.300 -0.426 0.000 0.847 227 V CB 0.818 32.053 31.823 -0.980 0.000 0.990 227 V HN 0.780 nan 8.190 nan 0.000 0.444 228 H N 2.548 121.428 119.070 -0.317 0.000 2.931 228 H HA 0.664 5.219 4.556 -0.001 0.000 0.331 228 H C 0.159 175.408 175.328 -0.133 0.000 1.273 228 H CA -0.529 55.504 56.048 -0.025 0.000 1.171 228 H CB 2.512 32.252 29.762 -0.037 0.000 1.898 228 H HN 0.506 nan 8.280 nan 0.000 0.562 229 G N 0.246 109.159 108.800 0.188 0.000 3.839 229 G HA2 0.085 4.044 3.960 -0.001 0.000 0.286 229 G HA3 0.085 4.044 3.960 -0.001 0.000 0.286 229 G C -0.650 174.421 174.900 0.285 0.000 1.005 229 G CA -0.247 44.931 45.100 0.131 0.000 0.824 229 G HN 0.497 nan 8.290 nan 0.000 0.489 230 D N 1.302 122.046 120.400 0.573 0.000 2.399 230 D HA 0.333 4.972 4.640 -0.001 0.000 0.241 230 D C 0.330 176.804 176.300 0.291 0.000 1.133 230 D CA 0.675 54.910 54.000 0.392 0.000 0.890 230 D CB 1.457 42.423 40.800 0.276 0.000 1.201 230 D HN 0.116 nan 8.370 nan 0.000 0.432 231 K N 1.524 122.040 120.400 0.193 0.000 2.340 231 K HA 0.496 4.816 4.320 -0.001 0.000 0.244 231 K C 0.629 177.296 176.600 0.113 0.000 0.973 231 K CA -0.768 55.602 56.287 0.139 0.000 0.828 231 K CB 2.497 35.056 32.500 0.097 0.000 1.226 231 K HN 0.364 nan 8.250 nan 0.000 0.437 232 R N 0.597 121.150 120.500 0.087 0.000 3.812 232 R HA -0.335 4.004 4.340 -0.001 0.000 0.448 232 R C 1.275 177.619 176.300 0.074 0.000 0.241 232 R CA 2.152 58.291 56.100 0.065 0.000 1.418 232 R CB -1.198 29.132 30.300 0.050 0.000 0.951 232 R HN 0.805 nan 8.270 nan 0.000 0.584 233 E N 1.038 121.278 120.200 0.067 0.000 2.152 233 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 233 E C 2.056 178.716 176.600 0.100 0.000 0.983 233 E CA 1.047 57.490 56.400 0.072 0.000 0.818 233 E CB -0.112 29.620 29.700 0.053 0.000 0.758 233 E HN 0.567 nan 8.360 nan 0.000 0.467 234 A N 2.429 125.308 122.820 0.098 0.000 1.898 234 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 234 A C 2.166 179.828 177.584 0.130 0.000 1.181 234 A CA 1.605 53.710 52.037 0.114 0.000 0.620 234 A CB -0.422 18.641 19.000 0.105 0.000 0.819 234 A HN 0.109 nan 8.150 nan 0.000 0.442 235 K N -0.174 120.306 120.400 0.133 0.000 2.063 235 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 235 K C 2.103 178.817 176.600 0.189 0.000 1.048 235 K CA 1.349 57.730 56.287 0.155 0.000 0.928 235 K CB -0.342 32.288 32.500 0.216 0.000 0.713 235 K HN 0.353 nan 8.250 nan 0.000 0.442 236 A N 0.275 123.182 122.820 0.144 0.000 1.930 236 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 236 A C 1.923 179.583 177.584 0.127 0.000 1.175 236 A CA 1.850 53.958 52.037 0.117 0.000 0.627 236 A CB -0.833 18.210 19.000 0.072 0.000 0.815 236 A HN 0.628 nan 8.150 nan 0.000 0.443 237 H N -0.831 118.266 119.070 0.045 0.000 2.357 237 H HA -0.060 4.495 4.556 -0.001 0.000 0.301 237 H C 1.768 177.100 175.328 0.006 0.000 1.082 237 H CA 1.747 57.813 56.048 0.030 0.000 1.342 237 H CB -0.156 29.622 29.762 0.028 0.000 1.389 237 H HN 0.318 nan 8.280 nan 0.000 0.511 238 L N -0.098 121.106 121.223 -0.033 0.000 2.056 238 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 238 L C 2.163 178.883 176.870 -0.250 0.000 1.078 238 L CA 1.770 56.488 54.840 -0.203 0.000 0.749 238 L CB -0.855 40.985 42.059 -0.365 0.000 0.901 238 L HN 0.430 nan 8.230 nan 0.000 0.433 239 H N -0.489 118.485 119.070 -0.161 0.000 2.319 239 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 239 H C 2.092 177.362 175.328 -0.097 0.000 1.092 239 H CA 1.620 57.600 56.048 -0.113 0.000 1.302 239 H CB -0.197 29.524 29.762 -0.067 0.000 1.373 239 H HN 0.515 nan 8.280 nan 0.000 0.497 240 A N 1.109 123.933 122.820 0.006 0.000 1.940 240 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 240 A C 2.389 179.922 177.584 -0.086 0.000 1.176 240 A CA 1.521 53.529 52.037 -0.047 0.000 0.631 240 A CB -0.505 18.450 19.000 -0.075 0.000 0.814 240 A HN 0.473 nan 8.150 nan 0.000 0.446 241 Q N -0.932 118.770 119.800 -0.163 0.000 2.084 241 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 241 Q C 2.380 178.401 176.000 0.036 0.000 0.978 241 Q CA 1.480 57.227 55.803 -0.093 0.000 0.844 241 Q CB -0.322 28.336 28.738 -0.134 0.000 0.898 241 Q HN 0.698 nan 8.270 nan 0.000 0.426 242 A N 0.790 123.599 122.820 -0.019 0.000 2.067 242 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 242 A C 1.922 179.577 177.584 0.119 0.000 1.156 242 A CA 1.158 53.223 52.037 0.048 0.000 0.683 242 A CB -0.211 18.729 19.000 -0.101 0.000 0.808 242 A HN 0.099 nan 8.150 nan 0.000 0.455 243 K N 0.788 121.216 120.400 0.046 0.000 2.107 243 K HA -0.155 4.164 4.320 -0.001 0.000 0.211 243 K C -1.021 175.565 176.600 -0.023 0.000 1.049 243 K CA 2.285 58.584 56.287 0.020 0.000 0.927 243 K CB -1.260 31.242 32.500 0.004 0.000 0.714 243 K HN 0.426 nan 8.250 nan 0.000 0.452 244 P HA -0.047 nan 4.420 nan 0.000 0.229 244 P C -0.644 176.432 177.300 -0.373 0.000 1.160 244 P CA 0.847 63.775 63.100 -0.286 0.000 0.777 244 P CB 0.134 31.550 31.700 -0.475 0.000 0.814 245 Y N -0.162 120.117 120.300 -0.035 0.000 2.504 245 Y HA 0.231 4.780 4.550 -0.001 0.000 0.339 245 Y C 1.570 177.446 175.900 -0.040 0.000 0.974 245 Y CA -0.436 57.640 58.100 -0.041 0.000 1.232 245 Y CB 0.385 38.813 38.460 -0.053 0.000 1.108 245 Y HN -0.118 nan 8.280 nan 0.000 0.509 246 E N 1.890 122.129 120.200 0.065 0.000 2.265 246 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 246 E C 1.329 177.950 176.600 0.035 0.000 0.996 246 E CA 1.036 57.456 56.400 0.034 0.000 0.832 246 E CB 0.182 29.889 29.700 0.010 0.000 0.756 246 E HN 0.734 nan 8.360 nan 0.000 0.491 247 N N 0.502 119.229 118.700 0.044 0.000 2.461 247 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 247 N C 0.250 175.757 175.510 -0.006 0.000 1.134 247 N CA 0.306 53.365 53.050 0.014 0.000 0.878 247 N CB 0.139 38.626 38.487 -0.000 0.000 0.972 247 N HN 0.113 nan 8.380 nan 0.000 0.456 248 I N 1.046 121.619 120.570 0.005 0.000 2.354 248 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 248 I C -0.155 175.943 176.117 -0.032 0.000 0.989 248 I CA -0.509 60.771 61.300 -0.035 0.000 1.188 248 I CB 1.570 39.535 38.000 -0.058 0.000 1.342 248 I HN -0.087 nan 8.210 nan 0.000 0.457 249 S N 6.375 122.049 115.700 -0.043 0.000 2.648 249 S HA 0.808 5.277 4.470 -0.001 0.000 0.305 249 S C -0.629 173.917 174.600 -0.090 0.000 1.094 249 S CA -0.749 57.428 58.200 -0.038 0.000 0.983 249 S CB 2.178 65.376 63.200 -0.004 0.000 1.101 249 S HN 0.295 nan 8.310 nan 0.000 0.514 250 L N 0.917 122.091 121.223 -0.081 0.000 2.381 250 L HA 0.621 4.960 4.340 -0.001 0.000 0.268 250 L C -0.845 175.997 176.870 -0.046 0.000 0.997 250 L CA -0.417 54.358 54.840 -0.108 0.000 0.818 250 L CB 1.876 43.802 42.059 -0.223 0.000 1.310 250 L HN 0.819 nan 8.230 nan 0.000 0.416 251 C N 2.788 122.024 119.300 -0.107 0.000 2.322 251 C HA 0.420 4.879 4.460 -0.001 0.000 0.324 251 C C -0.203 174.571 174.990 -0.359 0.000 1.249 251 C CA -0.531 58.387 59.018 -0.167 0.000 1.453 251 C CB 0.855 28.466 27.740 -0.216 0.000 2.145 251 C HN 0.897 nan 8.230 nan 0.000 0.466 252 Q N 4.654 124.258 119.800 -0.326 0.000 2.361 252 Q HA 0.521 4.860 4.340 -0.001 0.000 0.250 252 Q C 0.180 175.999 176.000 -0.303 0.000 1.023 252 Q CA -0.128 55.345 55.803 -0.550 0.000 0.915 252 Q CB 1.156 29.765 28.738 -0.215 0.000 1.238 252 Q HN 0.960 nan 8.270 nan 0.000 0.451 253 A N 4.875 127.472 122.820 -0.372 0.000 2.440 253 A HA 0.157 4.477 4.320 -0.001 0.000 0.251 253 A C -0.100 177.456 177.584 -0.046 0.000 1.089 253 A CA -0.374 51.548 52.037 -0.193 0.000 0.779 253 A CB 0.211 18.908 19.000 -0.506 0.000 1.022 253 A HN 0.802 nan 8.150 nan 0.000 0.492 254 K N 2.244 122.687 120.400 0.072 0.000 2.322 254 K HA 0.411 4.730 4.320 -0.001 0.000 0.283 254 K C -1.299 175.408 176.600 0.178 0.000 1.042 254 K CA -0.016 56.329 56.287 0.097 0.000 0.958 254 K CB 0.495 33.034 32.500 0.065 0.000 0.984 254 K HN 0.502 nan 8.250 nan 0.000 0.473 255 L N 3.772 125.066 121.223 0.119 0.000 2.495 255 L HA 0.160 4.500 4.340 -0.001 0.000 0.248 255 L C -0.373 176.515 176.870 0.030 0.000 1.229 255 L CA -0.498 54.404 54.840 0.103 0.000 0.942 255 L CB 1.114 43.258 42.059 0.141 0.000 1.242 255 L HN 0.718 nan 8.230 nan 0.000 0.484 256 D N 1.769 122.166 120.400 -0.004 0.000 2.340 256 D HA 0.224 4.863 4.640 -0.001 0.000 0.220 256 D C 0.459 176.741 176.300 -0.031 0.000 1.039 256 D CA 0.731 54.719 54.000 -0.020 0.000 0.866 256 D CB 0.622 41.404 40.800 -0.030 0.000 0.913 256 D HN 0.330 nan 8.370 nan 0.000 0.523 257 I N 0.846 121.397 120.570 -0.031 0.000 2.406 257 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 257 I C 0.244 176.361 176.117 0.000 0.000 0.999 257 I CA -1.120 60.168 61.300 -0.019 0.000 1.124 257 I CB 1.908 39.888 38.000 -0.033 0.000 1.289 257 I HN -0.201 nan 8.210 nan 0.000 0.441 258 A N 5.191 128.015 122.820 0.007 0.000 2.565 258 A HA 0.260 4.580 4.320 -0.001 0.000 0.237 258 A C 0.296 177.933 177.584 0.089 0.000 1.053 258 A CA 0.458 52.452 52.037 -0.071 0.000 0.755 258 A CB -0.529 18.436 19.000 -0.058 0.000 0.980 258 A HN 0.824 nan 8.150 nan 0.000 0.506 259 F N -0.773 119.191 119.950 0.023 0.000 2.840 259 F HA -0.208 4.319 4.527 -0.001 0.000 0.310 259 F C 1.276 177.073 175.800 -0.004 0.000 0.688 259 F CA 0.798 58.807 58.000 0.015 0.000 1.286 259 F CB -1.765 37.233 39.000 -0.004 0.000 1.612 259 F HN 0.927 nan 8.300 nan 0.000 0.335 260 G N 0.298 109.160 108.800 0.103 0.000 2.507 260 G HA2 0.568 4.528 3.960 -0.001 0.000 0.271 260 G HA3 0.568 4.528 3.960 -0.001 0.000 0.271 260 G C -0.017 174.940 174.900 0.095 0.000 1.189 260 G CA 0.369 45.508 45.100 0.066 0.000 0.859 260 G HN 0.441 nan 8.290 nan 0.000 0.542 261 T N -2.486 112.122 114.554 0.090 0.000 2.896 261 T HA 0.368 4.717 4.350 -0.001 0.000 0.297 261 T C -0.599 174.277 174.700 0.294 0.000 1.108 261 T CA -0.824 61.372 62.100 0.160 0.000 1.004 261 T CB 1.853 70.676 68.868 -0.074 0.000 1.159 261 T HN 0.603 nan 8.240 nan 0.000 0.499 262 H N 1.518 120.781 119.070 0.321 0.000 3.008 262 H HA 0.181 4.737 4.556 -0.001 0.000 0.268 262 H C 0.352 175.887 175.328 0.344 0.000 1.323 262 H CA 0.118 56.367 56.048 0.335 0.000 1.401 262 H CB -0.047 29.815 29.762 0.167 0.000 1.556 262 H HN 0.871 nan 8.280 nan 0.000 0.502 263 H N 3.267 122.290 119.070 -0.079 0.000 2.582 263 H HA 0.038 4.594 4.556 -0.001 0.000 0.269 263 H C -0.039 175.245 175.328 -0.074 0.000 0.962 263 H CA 0.106 56.093 56.048 -0.103 0.000 1.230 263 H CB 0.845 30.498 29.762 -0.181 0.000 1.445 263 H HN 0.460 nan 8.280 nan 0.000 0.528 264 T N 2.638 117.101 114.554 -0.151 0.000 2.867 264 T HA -0.085 4.264 4.350 -0.001 0.000 0.290 264 T C 0.002 174.668 174.700 -0.058 0.000 1.025 264 T CA 0.685 62.726 62.100 -0.098 0.000 1.146 264 T CB 0.162 69.044 68.868 0.023 0.000 1.024 264 T HN 0.218 nan 8.240 nan 0.000 0.519 265 K N 3.709 124.024 120.400 -0.141 0.000 2.404 265 K HA 0.561 4.880 4.320 -0.001 0.000 0.257 265 K C -0.301 176.226 176.600 -0.122 0.000 1.026 265 K CA -0.153 55.986 56.287 -0.246 0.000 0.951 265 K CB 1.245 33.335 32.500 -0.684 0.000 1.203 265 K HN 0.560 nan 8.250 nan 0.000 0.446 266 M N 3.262 122.973 119.600 0.184 0.000 2.433 266 M HA 0.520 5.000 4.480 -0.001 0.000 0.290 266 M C -1.810 174.710 176.300 0.367 0.000 1.173 266 M CA -0.602 54.836 55.300 0.230 0.000 0.905 266 M CB 1.738 34.269 32.600 -0.115 0.000 1.692 266 M HN 0.477 nan 8.290 nan 0.000 0.462 267 M N 5.237 125.010 119.600 0.289 0.000 2.364 267 M HA 0.515 4.994 4.480 -0.001 0.000 0.334 267 M C -1.521 174.810 176.300 0.052 0.000 1.107 267 M CA -0.667 54.746 55.300 0.188 0.000 0.988 267 M CB 1.812 34.481 32.600 0.114 0.000 1.673 267 M HN 0.591 nan 8.290 nan 0.000 0.441 268 L N 4.979 126.149 121.223 -0.088 0.000 2.305 268 L HA 0.587 4.926 4.340 -0.001 0.000 0.284 268 L C -1.057 175.662 176.870 -0.252 0.000 1.013 268 L CA -0.527 54.155 54.840 -0.264 0.000 0.819 268 L CB 1.185 42.846 42.059 -0.663 0.000 1.227 268 L HN 0.658 nan 8.230 nan 0.000 0.417 269 L N 5.289 126.423 121.223 -0.150 0.000 2.353 269 L HA 0.404 4.743 4.340 -0.001 0.000 0.270 269 L C -0.651 175.958 176.870 -0.435 0.000 1.003 269 L CA -0.512 54.188 54.840 -0.233 0.000 0.862 269 L CB 1.765 43.659 42.059 -0.275 0.000 1.221 269 L HN 0.412 nan 8.230 nan 0.000 0.430 270 L N 4.002 125.177 121.223 -0.080 0.000 2.265 270 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 270 L C -0.843 175.952 176.870 -0.125 0.000 1.058 270 L CA 0.270 55.060 54.840 -0.083 0.000 0.809 270 L CB 0.225 42.350 42.059 0.110 0.000 1.179 270 L HN 0.206 nan 8.230 nan 0.000 0.429 271 Y N 2.236 122.583 120.300 0.077 0.000 2.631 271 Y HA 0.399 4.948 4.550 -0.001 0.000 0.328 271 Y C 1.329 177.261 175.900 0.054 0.000 1.118 271 Y CA -1.019 57.098 58.100 0.028 0.000 1.206 271 Y CB 0.747 39.229 38.460 0.036 0.000 1.337 271 Y HN 0.621 nan 8.280 nan 0.000 0.515 272 E N 0.040 120.368 120.200 0.214 0.000 2.150 272 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 272 E C 0.836 177.530 176.600 0.156 0.000 0.985 272 E CA 1.546 58.030 56.400 0.140 0.000 0.814 272 E CB 0.106 29.860 29.700 0.092 0.000 0.752 272 E HN 0.674 nan 8.360 nan 0.000 0.466 273 E N -0.346 119.969 120.200 0.192 0.000 2.318 273 E HA 0.118 4.467 4.350 -0.001 0.000 0.193 273 E C 0.682 177.421 176.600 0.232 0.000 0.998 273 E CA 0.568 57.065 56.400 0.162 0.000 0.859 273 E CB 0.896 30.655 29.700 0.098 0.000 0.812 273 E HN 0.259 nan 8.360 nan 0.000 0.492 274 G N -0.519 108.488 108.800 0.344 0.000 2.455 274 G HA2 0.298 4.257 3.960 -0.001 0.000 0.223 274 G HA3 0.298 4.257 3.960 -0.001 0.000 0.223 274 G C -2.031 173.047 174.900 0.298 0.000 1.226 274 G CA -0.615 44.733 45.100 0.413 0.000 0.948 274 G HN 0.049 nan 8.290 nan 0.000 0.478 275 L N 0.088 121.414 121.223 0.172 0.000 2.409 275 L HA 0.942 5.282 4.340 -0.001 0.000 0.262 275 L C -0.339 176.521 176.870 -0.016 0.000 0.992 275 L CA -0.700 54.071 54.840 -0.115 0.000 0.817 275 L CB 2.245 44.057 42.059 -0.411 0.000 1.350 275 L HN 0.845 nan 8.230 nan 0.000 0.411 276 R N 2.926 123.328 120.500 -0.163 0.000 2.686 276 R HA 0.855 5.195 4.340 -0.001 0.000 0.286 276 R C -1.896 174.406 176.300 0.003 0.000 0.969 276 R CA -0.690 55.357 56.100 -0.088 0.000 0.898 276 R CB 2.147 32.450 30.300 0.006 0.000 1.183 276 R HN 0.554 nan 8.270 nan 0.000 0.456 277 V N 4.025 123.981 119.914 0.070 0.000 2.555 277 V HA 0.474 4.594 4.120 -0.001 0.000 0.302 277 V C -0.660 175.504 176.094 0.116 0.000 1.038 277 V CA -0.736 61.679 62.300 0.192 0.000 0.887 277 V CB 1.942 34.056 31.823 0.485 0.000 0.991 277 V HN 0.486 nan 8.190 nan 0.000 0.434 278 V N 6.171 126.192 119.914 0.179 0.000 2.443 278 V HA 0.527 4.647 4.120 -0.001 0.000 0.293 278 V C -0.408 175.931 176.094 0.408 0.000 1.021 278 V CA -0.335 62.097 62.300 0.221 0.000 0.848 278 V CB 1.635 33.531 31.823 0.122 0.000 0.998 278 V HN 0.689 nan 8.190 nan 0.000 0.424 279 I N 5.879 126.787 120.570 0.564 0.000 2.378 279 I HA 0.669 4.838 4.170 -0.001 0.000 0.291 279 I C 0.052 176.498 176.117 0.549 0.000 0.992 279 I CA -0.176 61.427 61.300 0.505 0.000 1.154 279 I CB 1.362 39.629 38.000 0.445 0.000 1.315 279 I HN 0.980 nan 8.210 nan 0.000 0.448 280 H N 1.372 120.599 119.070 0.262 0.000 3.110 280 H HA 0.547 5.102 4.556 -0.001 0.000 0.277 280 H C -0.118 175.298 175.328 0.148 0.000 1.571 280 H CA -0.332 55.852 56.048 0.227 0.000 1.206 280 H CB 1.316 31.190 29.762 0.187 0.000 1.852 280 H HN 0.339 nan 8.280 nan 0.000 0.629 281 T N -2.242 112.330 114.554 0.030 0.000 3.058 281 T HA 0.347 4.697 4.350 -0.001 0.000 0.278 281 T C -0.225 174.478 174.700 0.005 0.000 0.974 281 T CA -0.158 61.936 62.100 -0.010 0.000 0.893 281 T CB -0.220 68.711 68.868 0.105 0.000 1.138 281 T HN 0.411 nan 8.240 nan 0.000 0.529 282 S N 2.692 118.335 115.700 -0.095 0.000 2.508 282 S HA 0.460 4.929 4.470 -0.001 0.000 0.284 282 S C 0.114 174.675 174.600 -0.066 0.000 1.192 282 S CA -0.845 57.201 58.200 -0.256 0.000 1.070 282 S CB 0.804 63.424 63.200 -0.967 0.000 1.004 282 S HN 0.373 nan 8.310 nan 0.000 0.493 283 N N 1.445 120.066 118.700 -0.132 0.000 2.371 283 N HA 0.132 4.871 4.740 -0.001 0.000 0.243 283 N C -0.344 175.265 175.510 0.164 0.000 1.287 283 N CA 0.001 53.026 53.050 -0.041 0.000 0.911 283 N CB 0.421 38.844 38.487 -0.106 0.000 1.142 283 N HN 0.488 nan 8.380 nan 0.000 0.451 284 L N 2.509 123.786 121.223 0.090 0.000 2.648 284 L HA 0.362 4.702 4.340 -0.001 0.000 0.238 284 L C 0.222 177.156 176.870 0.106 0.000 1.316 284 L CA -0.143 54.896 54.840 0.332 0.000 1.241 284 L CB -0.849 41.397 42.059 0.312 0.000 1.499 284 L HN 0.321 nan 8.230 nan 0.000 0.411 285 I N -5.086 115.336 120.570 -0.246 0.000 2.934 285 I HA 0.308 4.477 4.170 -0.001 0.000 0.306 285 I C 1.217 176.681 176.117 -1.089 0.000 1.110 285 I CA -0.885 60.050 61.300 -0.607 0.000 1.019 285 I CB 1.735 39.587 38.000 -0.247 0.000 1.227 285 I HN 0.140 nan 8.210 nan 0.000 0.434 286 H N 3.802 122.016 119.070 -1.426 0.000 2.353 286 H HA -0.160 4.396 4.556 -0.001 0.000 0.298 286 H C 1.768 176.923 175.328 -0.287 0.000 1.103 286 H CA 2.779 58.224 56.048 -1.006 0.000 1.293 286 H CB 0.427 29.822 29.762 -0.612 0.000 1.372 286 H HN 0.860 nan 8.280 nan 0.000 0.501 287 A N 0.471 123.184 122.820 -0.178 0.000 2.015 287 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 287 A C 1.992 179.508 177.584 -0.114 0.000 1.163 287 A CA 1.645 53.639 52.037 -0.071 0.000 0.646 287 A CB -0.344 18.649 19.000 -0.010 0.000 0.806 287 A HN 0.444 nan 8.150 nan 0.000 0.448 288 D N -2.180 118.114 120.400 -0.177 0.000 2.312 288 D HA -0.063 4.576 4.640 -0.001 0.000 0.211 288 D C 0.732 176.857 176.300 -0.292 0.000 0.964 288 D CA 0.821 54.647 54.000 -0.291 0.000 0.877 288 D CB -0.100 40.461 40.800 -0.398 0.000 0.924 288 D HN 0.743 nan 8.370 nan 0.000 0.515 289 W N -1.520 119.700 121.300 -0.134 0.000 2.862 289 W HA 0.220 4.879 4.660 -0.001 0.000 0.376 289 W C 1.616 178.178 176.519 0.071 0.000 1.028 289 W CA -0.440 56.907 57.345 0.003 0.000 1.757 289 W CB 0.027 29.528 29.460 0.069 0.000 1.128 289 W HN 0.015 nan 8.180 nan 0.000 0.566 290 H N 0.320 119.383 119.070 -0.011 0.000 2.297 290 H HA 0.170 4.725 4.556 -0.001 0.000 0.317 290 H C 1.165 176.490 175.328 -0.005 0.000 1.062 290 H CA 1.710 57.717 56.048 -0.069 0.000 1.431 290 H CB 0.310 29.931 29.762 -0.235 0.000 1.452 290 H HN 0.001 nan 8.280 nan 0.000 0.565 291 Q N 0.051 119.769 119.800 -0.137 0.000 2.089 291 Q HA 0.241 4.580 4.340 -0.001 0.000 0.248 291 Q C -0.714 175.209 176.000 -0.129 0.000 0.828 291 Q CA -0.137 55.549 55.803 -0.195 0.000 1.102 291 Q CB 1.448 30.042 28.738 -0.240 0.000 1.221 291 Q HN 0.199 nan 8.270 nan 0.000 0.455 292 K N 0.588 120.918 120.400 -0.116 0.000 2.118 292 K HA 0.404 4.723 4.320 -0.001 0.000 0.254 292 K C -0.385 176.141 176.600 -0.123 0.000 0.961 292 K CA -0.447 55.749 56.287 -0.151 0.000 0.876 292 K CB 1.591 33.987 32.500 -0.172 0.000 1.077 292 K HN -0.153 nan 8.250 nan 0.000 0.440 293 T N 3.448 117.909 114.554 -0.156 0.000 2.727 293 T HA 0.126 4.476 4.350 -0.001 0.000 0.295 293 T C -0.424 174.231 174.700 -0.075 0.000 0.915 293 T CA -0.326 61.727 62.100 -0.078 0.000 1.066 293 T CB 0.284 69.144 68.868 -0.014 0.000 0.891 293 T HN 0.287 nan 8.240 nan 0.000 0.516 294 Q N 1.550 121.325 119.800 -0.042 0.000 2.423 294 Q HA 0.621 4.961 4.340 -0.001 0.000 0.278 294 Q C -0.132 175.892 176.000 0.040 0.000 1.097 294 Q CA -0.913 54.871 55.803 -0.032 0.000 0.809 294 Q CB 2.826 31.445 28.738 -0.197 0.000 1.391 294 Q HN 0.756 nan 8.270 nan 0.000 0.428 295 G N 0.907 109.798 108.800 0.152 0.000 2.420 295 G HA2 0.749 4.708 3.960 -0.001 0.000 0.331 295 G HA3 0.749 4.708 3.960 -0.001 0.000 0.331 295 G C -0.787 174.285 174.900 0.287 0.000 1.168 295 G CA -0.409 44.833 45.100 0.237 0.000 0.936 295 G HN 0.427 nan 8.290 nan 0.000 0.479 296 I N 0.408 121.130 120.570 0.254 0.000 2.582 296 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 296 I C -1.272 175.203 176.117 0.597 0.000 1.066 296 I CA -0.690 60.844 61.300 0.390 0.000 1.053 296 I CB 2.708 40.863 38.000 0.258 0.000 1.241 296 I HN 0.612 nan 8.210 nan 0.000 0.421 297 W N 7.872 129.465 121.300 0.488 0.000 2.529 297 W HA 0.677 5.336 4.660 -0.001 0.000 0.321 297 W C -1.855 174.892 176.519 0.381 0.000 1.047 297 W CA -0.673 56.985 57.345 0.523 0.000 1.216 297 W CB 1.005 30.766 29.460 0.502 0.000 1.357 297 W HN 0.245 nan 8.180 nan 0.000 0.489 298 L N 7.118 128.052 121.223 -0.481 0.000 2.298 298 L HA 0.297 4.636 4.340 -0.001 0.000 0.284 298 L C 0.811 176.972 176.870 -1.183 0.000 1.013 298 L CA -0.827 53.664 54.840 -0.581 0.000 0.824 298 L CB 1.336 43.298 42.059 -0.162 0.000 1.221 298 L HN 0.641 nan 8.230 nan 0.000 0.418 299 S N 4.206 119.127 115.700 -1.298 0.000 2.589 299 S HA 0.425 4.894 4.470 -0.001 0.000 0.265 299 S C -2.370 171.842 174.600 -0.648 0.000 1.342 299 S CA -1.000 56.547 58.200 -1.089 0.000 1.005 299 S CB 0.543 63.316 63.200 -0.712 0.000 0.909 299 S HN 0.324 nan 8.310 nan 0.000 0.555 300 P HA 0.198 nan 4.420 nan 0.000 0.272 300 P C -0.505 176.455 177.300 -0.567 0.000 1.240 300 P CA -0.695 62.139 63.100 -0.443 0.000 0.791 300 P CB 0.158 31.687 31.700 -0.284 0.000 0.978 301 L N 2.643 123.702 121.223 -0.274 0.000 2.530 301 L HA 0.132 4.472 4.340 -0.001 0.000 0.273 301 L C -0.885 175.960 176.870 -0.042 0.000 1.141 301 L CA 0.081 54.852 54.840 -0.114 0.000 0.905 301 L CB -1.376 40.680 42.059 -0.005 0.000 1.202 301 L HN 0.137 nan 8.230 nan 0.000 0.473 302 Y N 7.332 127.707 120.300 0.124 0.000 2.365 302 Y HA 0.401 4.950 4.550 -0.001 0.000 0.340 302 Y C -1.877 174.173 175.900 0.250 0.000 1.016 302 Y CA -2.874 55.321 58.100 0.158 0.000 1.196 302 Y CB -0.120 38.438 38.460 0.164 0.000 1.167 302 Y HN 0.558 nan 8.280 nan 0.000 0.509 303 P HA 0.185 nan 4.420 nan 0.000 0.276 303 P C -0.284 177.109 177.300 0.154 0.000 1.244 303 P CA -0.578 62.660 63.100 0.230 0.000 0.801 303 P CB 1.024 32.804 31.700 0.133 0.000 1.006 304 R N 1.009 121.478 120.500 -0.052 0.000 2.643 304 R HA 0.255 4.594 4.340 -0.001 0.000 0.270 304 R C 0.393 176.619 176.300 -0.123 0.000 1.061 304 R CA -0.408 55.492 56.100 -0.333 0.000 1.107 304 R CB -0.123 30.004 30.300 -0.288 0.000 0.999 304 R HN 0.476 nan 8.270 nan 0.000 0.460 305 I N 2.514 123.016 120.570 -0.114 0.000 2.529 305 I HA 0.049 4.218 4.170 -0.001 0.000 0.284 305 I C 0.765 176.852 176.117 -0.050 0.000 1.082 305 I CA 0.009 61.285 61.300 -0.040 0.000 1.406 305 I CB 1.256 39.250 38.000 -0.010 0.000 1.405 305 I HN 0.672 nan 8.210 nan 0.000 0.548 306 A N 4.356 127.156 122.820 -0.033 0.000 2.555 306 A HA 0.272 4.592 4.320 -0.001 0.000 0.233 306 A C 0.414 177.965 177.584 -0.056 0.000 1.060 306 A CA 0.204 52.218 52.037 -0.038 0.000 0.759 306 A CB -0.303 18.680 19.000 -0.028 0.000 0.995 306 A HN 0.859 nan 8.150 nan 0.000 0.506 307 D N 0.361 120.730 120.400 -0.052 0.000 2.443 307 D HA 0.484 5.123 4.640 -0.001 0.000 0.239 307 D C 1.495 177.744 176.300 -0.085 0.000 1.136 307 D CA 0.542 54.507 54.000 -0.059 0.000 0.879 307 D CB 0.062 40.837 40.800 -0.042 0.000 1.195 307 D HN 2.252 nan 8.370 nan 0.000 0.443 308 G N 0.390 109.126 108.800 -0.105 0.000 2.212 308 G HA2 0.182 4.141 3.960 -0.001 0.000 0.267 308 G HA3 0.182 4.141 3.960 -0.001 0.000 0.267 308 G C 0.749 175.459 174.900 -0.317 0.000 1.002 308 G CA 1.645 46.645 45.100 -0.165 0.000 0.729 308 G HN 1.782 nan 8.290 nan 0.000 0.517 309 T N 0.184 114.584 114.554 -0.258 0.000 2.909 309 T HA 0.631 4.981 4.350 -0.001 0.000 0.286 309 T C 0.248 174.746 174.700 -0.336 0.000 1.002 309 T CA -0.182 61.744 62.100 -0.291 0.000 1.074 309 T CB 0.323 69.130 68.868 -0.101 0.000 0.984 309 T HN 0.497 nan 8.240 nan 0.000 0.495 310 H N 2.995 122.074 119.070 0.016 0.000 2.643 310 H HA 0.464 5.019 4.556 -0.001 0.000 0.259 310 H C -0.755 174.588 175.328 0.025 0.000 1.298 310 H CA -0.570 55.489 56.048 0.019 0.000 1.301 310 H CB 0.211 29.982 29.762 0.016 0.000 1.422 310 H HN 0.492 nan 8.280 nan 0.000 0.521 311 K N 0.942 121.409 120.400 0.112 0.000 2.464 311 K HA 0.175 4.495 4.320 -0.001 0.000 0.253 311 K C 0.774 177.425 176.600 0.086 0.000 0.933 311 K CA -0.508 55.834 56.287 0.092 0.000 0.801 311 K CB 2.472 35.014 32.500 0.071 0.000 1.271 311 K HN 0.429 nan 8.250 nan 0.000 0.430 312 S N 0.550 116.301 115.700 0.085 0.000 2.406 312 S HA -0.022 4.447 4.470 -0.001 0.000 0.228 312 S C 1.390 176.043 174.600 0.088 0.000 1.020 312 S CA 0.825 59.080 58.200 0.091 0.000 0.965 312 S CB -0.319 62.933 63.200 0.087 0.000 0.798 312 S HN 1.045 nan 8.310 nan 0.000 0.488 313 G N 0.825 109.670 108.800 0.074 0.000 2.179 313 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 313 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 313 G C -0.169 174.762 174.900 0.052 0.000 1.010 313 G CA 0.471 45.608 45.100 0.062 0.000 0.736 313 G HN 0.769 nan 8.290 nan 0.000 0.513 314 E N 0.685 120.926 120.200 0.068 0.000 2.283 314 E HA 0.687 5.036 4.350 -0.001 0.000 0.271 314 E C 0.701 177.340 176.600 0.065 0.000 1.031 314 E CA 0.105 56.553 56.400 0.081 0.000 0.868 314 E CB 0.996 30.767 29.700 0.119 0.000 1.094 314 E HN 0.591 nan 8.360 nan 0.000 0.401 315 S N 3.085 118.816 115.700 0.053 0.000 2.722 315 S HA 0.488 4.957 4.470 -0.001 0.000 0.292 315 S C -1.714 172.837 174.600 -0.083 0.000 1.135 315 S CA -1.069 57.128 58.200 -0.006 0.000 1.003 315 S CB 1.355 64.540 63.200 -0.025 0.000 1.067 315 S HN 0.521 nan 8.310 nan 0.000 0.546 316 P HA -0.077 nan 4.420 nan 0.000 0.221 316 P C 1.219 178.225 177.300 -0.489 0.000 1.145 316 P CA 1.465 64.419 63.100 -0.243 0.000 0.795 316 P CB -0.578 31.030 31.700 -0.153 0.000 0.775 317 T N -5.601 108.655 114.554 -0.497 0.000 3.107 317 T HA 0.031 4.381 4.350 -0.001 0.000 0.249 317 T C 0.535 175.039 174.700 -0.327 0.000 1.096 317 T CA 0.030 61.681 62.100 -0.749 0.000 1.012 317 T CB -1.216 66.933 68.868 -1.198 0.000 0.977 317 T HN 0.251 nan 8.240 nan 0.000 0.527 318 H N -1.536 117.510 119.070 -0.041 0.000 2.936 318 H HA -0.187 4.368 4.556 -0.001 0.000 0.276 318 H C 0.617 175.968 175.328 0.037 0.000 1.216 318 H CA 0.429 56.488 56.048 0.018 0.000 1.132 318 H CB -2.377 27.404 29.762 0.032 0.000 1.303 318 H HN 0.433 nan 8.280 nan 0.000 0.370 319 F N 1.726 121.657 119.950 -0.032 0.000 2.126 319 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 319 F C 2.427 178.221 175.800 -0.011 0.000 1.096 319 F CA 2.295 60.270 58.000 -0.042 0.000 1.255 319 F CB -0.050 38.908 39.000 -0.068 0.000 0.997 319 F HN 0.205 nan 8.300 nan 0.000 0.479 320 K N 0.261 120.761 120.400 0.166 0.000 1.985 320 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 320 K C 2.273 178.853 176.600 -0.033 0.000 1.047 320 K CA 1.363 57.680 56.287 0.050 0.000 0.932 320 K CB -0.551 31.974 32.500 0.042 0.000 0.716 320 K HN 0.270 nan 8.250 nan 0.000 0.439 321 A N 1.304 124.126 122.820 0.003 0.000 1.940 321 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 321 A C 1.726 179.289 177.584 -0.035 0.000 1.176 321 A CA 1.996 54.025 52.037 -0.013 0.000 0.631 321 A CB -0.871 18.125 19.000 -0.008 0.000 0.814 321 A HN 0.578 nan 8.150 nan 0.000 0.446 322 N N -0.696 117.965 118.700 -0.064 0.000 2.188 322 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 322 N C 1.643 177.089 175.510 -0.106 0.000 1.018 322 N CA 1.162 54.150 53.050 -0.104 0.000 0.858 322 N CB -0.182 38.225 38.487 -0.133 0.000 0.989 322 N HN 0.414 nan 8.380 nan 0.000 0.426 323 L N 1.362 122.441 121.223 -0.240 0.000 2.093 323 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 323 L C 1.774 178.669 176.870 0.041 0.000 1.085 323 L CA 1.259 55.991 54.840 -0.180 0.000 0.755 323 L CB -0.283 41.567 42.059 -0.349 0.000 0.904 323 L HN 0.165 nan 8.230 nan 0.000 0.435 324 I N -1.140 119.431 120.570 0.002 0.000 2.226 324 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 324 I C 2.341 178.539 176.117 0.134 0.000 1.100 324 I CA 1.281 62.605 61.300 0.040 0.000 1.374 324 I CB -0.387 37.568 38.000 -0.074 0.000 1.057 324 I HN 0.211 nan 8.210 nan 0.000 0.413 325 S N -0.075 115.712 115.700 0.146 0.000 2.368 325 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 325 S C 1.930 176.778 174.600 0.412 0.000 1.030 325 S CA 1.204 59.539 58.200 0.226 0.000 0.999 325 S CB -0.429 62.850 63.200 0.132 0.000 0.844 325 S HN 0.442 nan 8.310 nan 0.000 0.459 326 Y N 2.359 122.863 120.300 0.340 0.000 2.097 326 Y HA -0.126 4.423 4.550 -0.001 0.000 0.282 326 Y C 1.873 178.014 175.900 0.401 0.000 1.152 326 Y CA 1.424 59.774 58.100 0.416 0.000 1.136 326 Y CB -0.506 38.121 38.460 0.278 0.000 0.975 326 Y HN 0.140 nan 8.280 nan 0.000 0.498 327 L N -0.932 120.457 121.223 0.276 0.000 2.131 327 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 327 L C 2.275 179.293 176.870 0.246 0.000 1.092 327 L CA 1.713 56.679 54.840 0.210 0.000 0.759 327 L CB -0.852 41.320 42.059 0.188 0.000 0.903 327 L HN 0.220 nan 8.230 nan 0.000 0.435 328 T N -0.083 114.603 114.554 0.221 0.000 2.867 328 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 328 T C 1.979 176.796 174.700 0.194 0.000 1.057 328 T CA 1.129 63.349 62.100 0.200 0.000 1.136 328 T CB -0.138 68.841 68.868 0.186 0.000 0.874 328 T HN 0.448 nan 8.240 nan 0.000 0.466 329 A N 0.255 123.177 122.820 0.170 0.000 2.070 329 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 329 A C 1.837 179.459 177.584 0.065 0.000 1.159 329 A CA 1.158 53.229 52.037 0.056 0.000 0.656 329 A CB -0.843 18.055 19.000 -0.171 0.000 0.800 329 A HN 0.570 nan 8.150 nan 0.000 0.453 330 Y N -1.130 119.193 120.300 0.038 0.000 2.314 330 Y HA -0.043 4.506 4.550 -0.001 0.000 0.293 330 Y C 1.105 177.041 175.900 0.060 0.000 1.129 330 Y CA 0.798 58.948 58.100 0.082 0.000 1.201 330 Y CB -0.199 38.285 38.460 0.040 0.000 0.999 330 Y HN 0.399 nan 8.280 nan 0.000 0.541 331 N N -0.315 118.512 118.700 0.212 0.000 2.727 331 N HA -0.157 4.582 4.740 -0.001 0.000 0.251 331 N C -1.094 174.489 175.510 0.122 0.000 1.040 331 N CA 0.753 53.885 53.050 0.137 0.000 0.712 331 N CB -1.115 37.431 38.487 0.098 0.000 0.912 331 N HN 0.352 nan 8.380 nan 0.000 0.545 332 A N 0.046 122.945 122.820 0.130 0.000 2.374 332 A HA 0.692 5.011 4.320 -0.001 0.000 0.305 332 A C -1.271 176.356 177.584 0.071 0.000 1.053 332 A CA -1.095 50.995 52.037 0.089 0.000 0.726 332 A CB 1.622 20.671 19.000 0.082 0.000 1.229 332 A HN 0.016 nan 8.150 nan 0.000 0.431 333 P HA -0.218 nan 4.420 nan 0.000 0.215 333 P C 1.601 178.934 177.300 0.055 0.000 1.157 333 P CA 2.348 65.478 63.100 0.050 0.000 0.874 333 P CB -0.041 31.681 31.700 0.036 0.000 0.790 334 S N -0.256 115.474 115.700 0.050 0.000 2.419 334 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 334 S C 2.148 176.838 174.600 0.151 0.000 1.016 334 S CA 0.922 59.166 58.200 0.074 0.000 0.974 334 S CB -1.544 61.686 63.200 0.050 0.000 0.786 334 S HN 0.092 nan 8.310 nan 0.000 0.492 335 L N 0.211 121.503 121.223 0.114 0.000 2.179 335 L HA 0.092 4.431 4.340 -0.001 0.000 0.208 335 L C 2.790 179.783 176.870 0.205 0.000 1.096 335 L CA 0.924 55.867 54.840 0.173 0.000 0.779 335 L CB -0.444 41.632 42.059 0.028 0.000 0.922 335 L HN 0.250 nan 8.230 nan 0.000 0.443 336 K N 1.302 121.786 120.400 0.140 0.000 2.074 336 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 336 K C 2.140 178.806 176.600 0.110 0.000 1.048 336 K CA 2.224 58.587 56.287 0.127 0.000 0.926 336 K CB -0.518 32.037 32.500 0.093 0.000 0.713 336 K HN 0.345 nan 8.250 nan 0.000 0.444 337 E N -0.586 119.648 120.200 0.056 0.000 2.097 337 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 337 E C 2.098 178.626 176.600 -0.121 0.000 1.000 337 E CA 1.915 58.277 56.400 -0.063 0.000 0.804 337 E CB -1.319 28.289 29.700 -0.154 0.000 0.740 337 E HN 0.647 nan 8.360 nan 0.000 0.454 338 W N -0.281 121.059 121.300 0.066 0.000 2.402 338 W HA 0.122 4.781 4.660 -0.001 0.000 0.286 338 W C 2.301 178.870 176.519 0.083 0.000 1.221 338 W CA 0.832 58.224 57.345 0.079 0.000 1.257 338 W CB -0.144 29.379 29.460 0.105 0.000 1.120 338 W HN 0.220 nan 8.180 nan 0.000 0.551 339 I N 0.147 120.887 120.570 0.284 0.000 2.226 339 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 339 I C 1.855 178.101 176.117 0.214 0.000 1.100 339 I CA 1.391 62.811 61.300 0.200 0.000 1.374 339 I CB -0.415 37.700 38.000 0.191 0.000 1.057 339 I HN -0.127 nan 8.210 nan 0.000 0.413 340 D N 0.246 120.772 120.400 0.211 0.000 2.144 340 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 340 D C 2.361 178.767 176.300 0.175 0.000 0.984 340 D CA 1.013 55.140 54.000 0.211 0.000 0.834 340 D CB -0.326 40.535 40.800 0.101 0.000 0.955 340 D HN 0.133 nan 8.370 nan 0.000 0.465 341 V N 1.177 121.155 119.914 0.107 0.000 2.287 341 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 341 V C 2.477 178.728 176.094 0.261 0.000 1.053 341 V CA 1.209 63.590 62.300 0.135 0.000 1.027 341 V CB -0.352 31.454 31.823 -0.029 0.000 0.646 341 V HN 0.184 nan 8.190 nan 0.000 0.447 342 I N -1.115 119.577 120.570 0.204 0.000 2.226 342 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 342 I C 2.514 178.712 176.117 0.135 0.000 1.100 342 I CA 1.336 62.722 61.300 0.144 0.000 1.374 342 I CB -0.659 37.383 38.000 0.070 0.000 1.057 342 I HN 0.362 nan 8.210 nan 0.000 0.413 343 H N 1.373 120.529 119.070 0.143 0.000 2.390 343 H HA -0.184 4.371 4.556 -0.001 0.000 0.298 343 H C 2.323 177.711 175.328 0.099 0.000 1.106 343 H CA 2.045 58.156 56.048 0.104 0.000 1.297 343 H CB -0.127 29.684 29.762 0.081 0.000 1.375 343 H HN 0.382 nan 8.280 nan 0.000 0.509 344 K N 0.894 121.445 120.400 0.252 0.000 2.487 344 K HA 0.007 4.327 4.320 -0.001 0.000 0.192 344 K C 0.230 176.833 176.600 0.006 0.000 1.027 344 K CA 0.466 56.821 56.287 0.114 0.000 1.054 344 K CB -0.301 32.238 32.500 0.065 0.000 0.824 344 K HN 0.390 nan 8.250 nan 0.000 0.510 345 H N -0.713 118.406 119.070 0.082 0.000 2.595 345 H HA 0.467 5.022 4.556 -0.001 0.000 0.346 345 H C -1.164 174.186 175.328 0.037 0.000 1.181 345 H CA -1.086 55.009 56.048 0.078 0.000 1.242 345 H CB 1.681 31.512 29.762 0.114 0.000 1.652 345 H HN 0.248 nan 8.280 nan 0.000 0.548 346 D N 1.646 122.145 120.400 0.164 0.000 2.373 346 D HA 0.121 4.760 4.640 -0.001 0.000 0.227 346 D C -0.422 175.906 176.300 0.048 0.000 1.091 346 D CA -0.300 53.757 54.000 0.095 0.000 0.840 346 D CB 0.712 41.575 40.800 0.105 0.000 1.060 346 D HN 0.304 nan 8.370 nan 0.000 0.502 347 L N 3.048 124.195 121.223 -0.125 0.000 2.818 347 L HA 0.094 4.434 4.340 -0.001 0.000 0.243 347 L C 2.146 178.989 176.870 -0.045 0.000 1.185 347 L CA 0.092 54.679 54.840 -0.422 0.000 0.988 347 L CB -0.065 41.623 42.059 -0.618 0.000 1.292 347 L HN 0.436 nan 8.230 nan 0.000 0.519 348 S N -1.292 114.434 115.700 0.043 0.000 2.442 348 S HA -0.133 4.336 4.470 -0.001 0.000 0.236 348 S C 1.536 176.180 174.600 0.073 0.000 1.007 348 S CA 0.934 59.168 58.200 0.056 0.000 0.965 348 S CB -0.148 63.088 63.200 0.059 0.000 0.773 348 S HN 0.412 nan 8.310 nan 0.000 0.504 349 E N 1.612 121.892 120.200 0.133 0.000 2.481 349 E HA 0.068 4.417 4.350 -0.001 0.000 0.195 349 E C 0.092 176.762 176.600 0.116 0.000 1.047 349 E CA 0.228 56.700 56.400 0.119 0.000 0.867 349 E CB -0.470 29.307 29.700 0.128 0.000 0.858 349 E HN 0.534 nan 8.360 nan 0.000 0.513 350 T N 3.338 117.971 114.554 0.132 0.000 2.908 350 T HA -0.016 4.334 4.350 -0.001 0.000 0.301 350 T C 0.977 175.655 174.700 -0.037 0.000 1.019 350 T CA 0.185 62.313 62.100 0.047 0.000 1.152 350 T CB 0.145 68.925 68.868 -0.146 0.000 0.966 350 T HN 0.229 nan 8.240 nan 0.000 0.540 351 N N 0.908 119.607 118.700 -0.002 0.000 2.200 351 N HA 0.146 4.885 4.740 -0.001 0.000 0.224 351 N C -0.074 175.385 175.510 -0.086 0.000 1.179 351 N CA -0.435 52.600 53.050 -0.025 0.000 0.877 351 N CB 0.025 38.566 38.487 0.089 0.000 1.072 351 N HN 0.481 nan 8.380 nan 0.000 0.519 352 V N -2.873 116.898 119.914 -0.237 0.000 3.019 352 V HA 0.656 4.775 4.120 -0.001 0.000 0.317 352 V C -0.958 174.925 176.094 -0.353 0.000 1.094 352 V CA -1.209 60.879 62.300 -0.353 0.000 1.000 352 V CB 1.061 32.434 31.823 -0.749 0.000 1.060 352 V HN -0.017 nan 8.190 nan 0.000 0.443 353 Y N 1.855 122.068 120.300 -0.146 0.000 2.342 353 Y HA 0.637 5.187 4.550 -0.001 0.000 0.334 353 Y C 0.055 175.912 175.900 -0.072 0.000 1.067 353 Y CA -0.557 57.508 58.100 -0.058 0.000 1.128 353 Y CB 1.755 40.165 38.460 -0.085 0.000 1.200 353 Y HN 0.679 nan 8.280 nan 0.000 0.464 354 L N 5.109 126.384 121.223 0.087 0.000 2.367 354 L HA 0.331 4.670 4.340 -0.001 0.000 0.275 354 L C -0.695 176.142 176.870 -0.055 0.000 1.129 354 L CA 0.273 55.064 54.840 -0.083 0.000 0.839 354 L CB -0.049 41.797 42.059 -0.355 0.000 1.133 354 L HN 0.480 nan 8.230 nan 0.000 0.453 355 I N 5.473 126.007 120.570 -0.061 0.000 2.420 355 I HA 0.375 4.544 4.170 -0.001 0.000 0.282 355 I C 0.463 176.561 176.117 -0.032 0.000 1.019 355 I CA -0.408 60.875 61.300 -0.028 0.000 1.130 355 I CB 1.261 39.262 38.000 0.002 0.000 1.262 355 I HN 0.707 nan 8.210 nan 0.000 0.454 356 G N 3.632 112.479 108.800 0.078 0.000 2.410 356 G HA2 0.617 4.576 3.960 -0.001 0.000 0.330 356 G HA3 0.617 4.576 3.960 -0.001 0.000 0.330 356 G C -0.806 174.272 174.900 0.298 0.000 1.142 356 G CA -0.282 44.924 45.100 0.176 0.000 0.902 356 G HN 0.487 nan 8.290 nan 0.000 0.491 357 S N -0.746 115.030 115.700 0.128 0.000 2.503 357 S HA 0.802 5.271 4.470 -0.001 0.000 0.301 357 S C -0.316 174.165 174.600 -0.198 0.000 1.087 357 S CA -0.520 57.677 58.200 -0.004 0.000 1.042 357 S CB 2.018 65.166 63.200 -0.087 0.000 1.043 357 S HN 0.761 nan 8.310 nan 0.000 0.489 358 T N 2.744 116.955 114.554 -0.571 0.000 2.923 358 T HA 0.592 4.941 4.350 -0.001 0.000 0.311 358 T C -3.112 171.239 174.700 -0.582 0.000 1.183 358 T CA -2.062 59.529 62.100 -0.848 0.000 1.020 358 T CB 1.411 69.529 68.868 -1.251 0.000 1.165 358 T HN 0.214 nan 8.240 nan 0.000 0.482 359 P HA 0.559 nan 4.420 nan 0.000 0.271 359 P C -0.044 177.117 177.300 -0.232 0.000 1.220 359 P CA 0.405 63.292 63.100 -0.355 0.000 0.768 359 P CB 0.811 32.274 31.700 -0.395 0.000 0.848 360 G N 2.190 110.846 108.800 -0.239 0.000 2.327 360 G HA2 0.326 4.285 3.960 -0.001 0.000 0.291 360 G HA3 0.326 4.285 3.960 -0.001 0.000 0.291 360 G C -1.747 172.663 174.900 -0.817 0.000 1.290 360 G CA -0.886 43.834 45.100 -0.633 0.000 0.857 360 G HN 0.384 nan 8.290 nan 0.000 0.520 361 R N -0.331 119.581 120.500 -0.979 0.000 2.388 361 R HA 0.571 4.910 4.340 -0.001 0.000 0.314 361 R C -1.408 174.465 176.300 -0.712 0.000 0.959 361 R CA -0.396 55.343 56.100 -0.601 0.000 0.851 361 R CB 1.036 31.155 30.300 -0.303 0.000 1.168 361 R HN 0.277 nan 8.270 nan 0.000 0.472 362 F N 1.812 121.755 119.950 -0.012 0.000 2.426 362 F HA 0.414 4.940 4.527 -0.001 0.000 0.348 362 F C 0.484 176.251 175.800 -0.054 0.000 1.124 362 F CA -0.594 57.410 58.000 0.006 0.000 1.008 362 F CB 1.651 40.705 39.000 0.089 0.000 1.139 362 F HN 0.213 nan 8.300 nan 0.000 0.452 363 Q N 1.095 120.954 119.800 0.098 0.000 2.399 363 Q HA 0.670 5.009 4.340 -0.001 0.000 0.276 363 Q C 0.567 176.581 176.000 0.023 0.000 1.098 363 Q CA -0.449 55.366 55.803 0.020 0.000 0.827 363 Q CB 2.556 31.290 28.738 -0.006 0.000 1.386 363 Q HN 0.889 nan 8.270 nan 0.000 0.443 364 G N 0.751 109.545 108.800 -0.010 0.000 2.556 364 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.283 364 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.283 364 G C 0.868 175.761 174.900 -0.011 0.000 1.177 364 G CA 0.486 45.582 45.100 -0.008 0.000 0.978 364 G HN 0.811 nan 8.290 nan 0.000 0.554 365 S N -0.381 115.316 115.700 -0.006 0.000 2.368 365 S HA -0.150 4.319 4.470 -0.001 0.000 0.225 365 S C 2.116 176.696 174.600 -0.032 0.000 1.030 365 S CA 2.067 60.255 58.200 -0.021 0.000 0.999 365 S CB -0.458 62.731 63.200 -0.018 0.000 0.844 365 S HN 0.748 nan 8.310 nan 0.000 0.459 366 Q N 1.034 120.842 119.800 0.013 0.000 2.234 366 Q HA -0.083 4.257 4.340 -0.001 0.000 0.206 366 Q C 2.195 178.201 176.000 0.010 0.000 0.980 366 Q CA 1.038 56.870 55.803 0.048 0.000 0.869 366 Q CB -0.229 28.652 28.738 0.238 0.000 0.912 366 Q HN 0.564 nan 8.270 nan 0.000 0.436 367 K N 0.644 121.043 120.400 -0.000 0.000 2.160 367 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 367 K C 0.619 177.139 176.600 -0.132 0.000 1.047 367 K CA 1.333 57.567 56.287 -0.089 0.000 0.930 367 K CB 0.165 32.536 32.500 -0.216 0.000 0.720 367 K HN 0.168 nan 8.250 nan 0.000 0.450 368 D N 0.020 120.356 120.400 -0.106 0.000 2.340 368 D HA -0.024 4.616 4.640 -0.001 0.000 0.220 368 D C 1.049 177.206 176.300 -0.238 0.000 1.039 368 D CA 0.296 54.248 54.000 -0.080 0.000 0.866 368 D CB 0.047 40.807 40.800 -0.067 0.000 0.913 368 D HN 0.157 nan 8.370 nan 0.000 0.523 369 N N -0.392 118.028 118.700 -0.466 0.000 2.354 369 N HA -0.026 4.714 4.740 -0.001 0.000 0.179 369 N C -0.101 174.752 175.510 -1.096 0.000 1.021 369 N CA 0.540 53.008 53.050 -0.971 0.000 0.887 369 N CB 0.327 37.905 38.487 -1.514 0.000 0.974 369 N HN 0.275 nan 8.380 nan 0.000 0.437 370 W N -0.793 120.359 121.300 -0.247 0.000 3.062 370 W HA 0.592 5.251 4.660 -0.001 0.000 0.336 370 W C 0.870 177.336 176.519 -0.089 0.000 1.224 370 W CA -0.730 56.473 57.345 -0.237 0.000 1.159 370 W CB 0.436 29.598 29.460 -0.498 0.000 1.454 370 W HN 0.105 nan 8.180 nan 0.000 0.569 371 G N 0.803 109.759 108.800 0.260 0.000 2.564 371 G HA2 -0.448 3.512 3.960 -0.001 0.000 0.273 371 G HA3 -0.448 3.512 3.960 -0.001 0.000 0.273 371 G C 0.489 175.666 174.900 0.463 0.000 1.242 371 G CA 1.108 46.405 45.100 0.328 0.000 0.951 371 G HN 1.323 nan 8.290 nan 0.000 0.564 372 H N -1.449 117.988 119.070 0.612 0.000 2.495 372 H HA 0.313 4.869 4.556 -0.001 0.000 0.287 372 H C 2.223 177.580 175.328 0.048 0.000 1.033 372 H CA 1.787 58.005 56.048 0.284 0.000 1.307 372 H CB -0.195 29.587 29.762 0.034 0.000 1.401 372 H HN 0.354 nan 8.280 nan 0.000 0.555 373 F N 0.926 120.680 119.950 -0.327 0.000 2.259 373 F HA 0.049 4.575 4.527 -0.001 0.000 0.298 373 F C 2.671 178.373 175.800 -0.163 0.000 1.088 373 F CA 0.973 58.830 58.000 -0.238 0.000 1.358 373 F CB -0.077 38.776 39.000 -0.244 0.000 1.040 373 F HN 0.142 nan 8.300 nan 0.000 0.505 374 R N 0.826 121.346 120.500 0.034 0.000 2.073 374 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 374 R C 2.072 178.307 176.300 -0.108 0.000 1.134 374 R CA 1.653 57.717 56.100 -0.062 0.000 0.952 374 R CB -1.122 29.141 30.300 -0.062 0.000 0.850 374 R HN 0.308 nan 8.270 nan 0.000 0.433 375 L N 0.990 122.163 121.223 -0.084 0.000 2.012 375 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 375 L C 2.236 178.909 176.870 -0.329 0.000 1.073 375 L CA 2.172 56.880 54.840 -0.220 0.000 0.748 375 L CB -0.720 41.212 42.059 -0.212 0.000 0.891 375 L HN 0.296 nan 8.230 nan 0.000 0.431 376 K N -0.396 119.819 120.400 -0.308 0.000 2.020 376 K HA -0.318 4.001 4.320 -0.001 0.000 0.212 376 K C 2.314 178.740 176.600 -0.290 0.000 1.050 376 K CA 2.173 58.255 56.287 -0.343 0.000 0.929 376 K CB -0.199 32.050 32.500 -0.419 0.000 0.714 376 K HN 0.208 nan 8.250 nan 0.000 0.443 377 K N 0.970 121.235 120.400 -0.225 0.000 2.032 377 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 377 K C 1.973 178.424 176.600 -0.249 0.000 1.048 377 K CA 1.503 57.673 56.287 -0.195 0.000 0.927 377 K CB -0.349 32.072 32.500 -0.132 0.000 0.712 377 K HN 0.198 nan 8.250 nan 0.000 0.441 378 L N 0.196 121.262 121.223 -0.262 0.000 2.012 378 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 378 L C 2.404 179.057 176.870 -0.363 0.000 1.073 378 L CA 1.297 55.954 54.840 -0.306 0.000 0.748 378 L CB -0.459 41.376 42.059 -0.374 0.000 0.891 378 L HN 0.205 nan 8.230 nan 0.000 0.431 379 L N -0.292 120.694 121.223 -0.395 0.000 2.056 379 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 379 L C 2.739 179.428 176.870 -0.301 0.000 1.078 379 L CA 1.212 55.819 54.840 -0.389 0.000 0.749 379 L CB -0.574 41.206 42.059 -0.465 0.000 0.901 379 L HN 0.296 nan 8.230 nan 0.000 0.433 380 K N 0.229 120.456 120.400 -0.289 0.000 2.063 380 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 380 K C 1.425 177.855 176.600 -0.282 0.000 1.048 380 K CA 2.117 58.255 56.287 -0.249 0.000 0.928 380 K CB 0.025 32.393 32.500 -0.221 0.000 0.713 380 K HN 0.254 nan 8.250 nan 0.000 0.442 381 D N -0.922 119.237 120.400 -0.402 0.000 2.240 381 D HA -0.024 4.616 4.640 -0.001 0.000 0.206 381 D C 1.121 176.997 176.300 -0.706 0.000 0.963 381 D CA 0.949 54.588 54.000 -0.602 0.000 0.863 381 D CB 0.214 40.474 40.800 -0.898 0.000 0.973 381 D HN 0.379 nan 8.370 nan 0.000 0.501 382 H N -1.163 117.789 119.070 -0.197 0.000 3.078 382 H HA 0.557 5.112 4.556 -0.001 0.000 0.263 382 H C 0.085 175.325 175.328 -0.147 0.000 1.177 382 H CA -0.160 55.789 56.048 -0.165 0.000 1.128 382 H CB 0.775 30.398 29.762 -0.232 0.000 1.623 382 H HN -0.033 nan 8.280 nan 0.000 0.592 383 A N 1.535 124.289 122.820 -0.111 0.000 2.311 383 A HA 0.605 4.924 4.320 -0.001 0.000 0.334 383 A C 0.198 177.713 177.584 -0.115 0.000 1.139 383 A CA -0.499 51.478 52.037 -0.099 0.000 0.830 383 A CB 0.987 19.917 19.000 -0.117 0.000 1.234 383 A HN 0.217 nan 8.150 nan 0.000 0.483 384 S N 0.629 116.257 115.700 -0.120 0.000 2.482 384 S HA 0.670 5.140 4.470 -0.001 0.000 0.303 384 S C -0.013 174.474 174.600 -0.189 0.000 1.091 384 S CA -0.352 57.767 58.200 -0.134 0.000 1.057 384 S CB 1.234 64.368 63.200 -0.111 0.000 1.031 384 S HN 1.003 nan 8.310 nan 0.000 0.485 385 S N 3.608 119.197 115.700 -0.184 0.000 2.624 385 S HA 0.727 5.196 4.470 -0.001 0.000 0.263 385 S C 0.168 174.621 174.600 -0.246 0.000 1.287 385 S CA -0.858 57.203 58.200 -0.231 0.000 0.990 385 S CB 0.352 63.446 63.200 -0.178 0.000 0.950 385 S HN 1.001 nan 8.310 nan 0.000 0.561 386 M N -1.704 117.714 119.600 -0.303 0.000 2.618 386 M HA 0.620 5.099 4.480 -0.001 0.000 0.281 386 M C -3.483 172.718 176.300 -0.165 0.000 1.267 386 M CA -2.260 52.898 55.300 -0.236 0.000 0.845 386 M CB 0.110 32.523 32.600 -0.313 0.000 1.732 386 M HN 0.225 nan 8.290 nan 0.000 0.461 387 P HA 0.297 nan 4.420 nan 0.000 0.266 387 P C -0.718 176.598 177.300 0.026 0.000 1.195 387 P CA 0.571 63.658 63.100 -0.022 0.000 0.768 387 P CB 0.168 31.871 31.700 0.006 0.000 0.838 388 N N 0.106 118.827 118.700 0.034 0.000 2.782 388 N HA -0.213 4.527 4.740 -0.001 0.000 0.251 388 N C 0.959 176.560 175.510 0.151 0.000 1.101 388 N CA 1.102 54.209 53.050 0.094 0.000 0.764 388 N CB -1.868 36.697 38.487 0.131 0.000 1.122 388 N HN 0.499 nan 8.380 nan 0.000 0.561 389 A N 0.222 123.039 122.820 -0.005 0.000 1.948 389 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 389 A C 1.927 179.542 177.584 0.051 0.000 1.177 389 A CA 2.087 54.062 52.037 -0.104 0.000 0.636 389 A CB -0.358 18.522 19.000 -0.199 0.000 0.815 389 A HN 0.533 nan 8.150 nan 0.000 0.449 390 E N 0.697 120.923 120.200 0.043 0.000 2.267 390 E HA -0.132 4.217 4.350 -0.001 0.000 0.197 390 E C 1.864 178.517 176.600 0.088 0.000 0.998 390 E CA 1.416 57.844 56.400 0.047 0.000 0.830 390 E CB -0.371 29.345 29.700 0.026 0.000 0.751 390 E HN 0.788 nan 8.360 nan 0.000 0.491 391 S N -1.273 114.514 115.700 0.144 0.000 2.540 391 S HA 0.076 4.546 4.470 -0.001 0.000 0.218 391 S C -0.272 174.400 174.600 0.120 0.000 0.977 391 S CA -0.720 57.549 58.200 0.114 0.000 0.918 391 S CB -0.196 63.046 63.200 0.069 0.000 0.806 391 S HN 0.144 nan 8.310 nan 0.000 0.496 392 W N 3.902 125.147 121.300 -0.093 0.000 2.388 392 W HA 0.472 5.132 4.660 -0.001 0.000 0.308 392 W C -2.747 173.702 176.519 -0.117 0.000 1.263 392 W CA -2.197 55.062 57.345 -0.144 0.000 1.286 392 W CB -0.181 29.196 29.460 -0.138 0.000 1.294 392 W HN 0.114 nan 8.180 nan 0.000 0.493 393 P HA 0.071 nan 4.420 nan 0.000 0.271 393 P C -0.567 176.779 177.300 0.077 0.000 1.233 393 P CA -0.214 62.938 63.100 0.088 0.000 0.789 393 P CB 0.695 32.457 31.700 0.104 0.000 0.951 394 V N 1.720 121.716 119.914 0.136 0.000 2.513 394 V HA 0.365 4.485 4.120 -0.001 0.000 0.299 394 V C -0.024 176.180 176.094 0.184 0.000 1.035 394 V CA -0.502 61.849 62.300 0.084 0.000 0.889 394 V CB 2.000 33.868 31.823 0.074 0.000 0.988 394 V HN 0.192 nan 8.190 nan 0.000 0.440 395 V N 3.134 123.117 119.914 0.115 0.000 2.487 395 V HA 0.836 4.955 4.120 -0.001 0.000 0.298 395 V C 0.421 176.626 176.094 0.184 0.000 1.028 395 V CA -0.313 62.093 62.300 0.178 0.000 0.860 395 V CB 1.810 33.710 31.823 0.129 0.000 0.991 395 V HN 0.988 nan 8.190 nan 0.000 0.427 396 G N 2.987 111.937 108.800 0.249 0.000 2.495 396 G HA2 0.669 4.629 3.960 -0.001 0.000 0.318 396 G HA3 0.669 4.629 3.960 -0.001 0.000 0.318 396 G C -1.385 173.569 174.900 0.090 0.000 1.257 396 G CA -0.378 44.840 45.100 0.198 0.000 0.962 396 G HN 0.491 nan 8.290 nan 0.000 0.483 397 Q N 0.952 120.652 119.800 -0.165 0.000 2.268 397 Q HA 0.608 4.948 4.340 -0.001 0.000 0.266 397 Q C -1.896 173.983 176.000 -0.201 0.000 1.006 397 Q CA -0.659 54.955 55.803 -0.315 0.000 0.824 397 Q CB 2.031 30.572 28.738 -0.327 0.000 1.306 397 Q HN 0.678 nan 8.270 nan 0.000 0.424 398 F N -0.099 119.769 119.950 -0.138 0.000 2.877 398 F HA 0.612 5.138 4.527 -0.001 0.000 0.319 398 F C 0.157 175.934 175.800 -0.039 0.000 1.174 398 F CA -0.328 57.625 58.000 -0.077 0.000 0.903 398 F CB 0.935 39.936 39.000 0.001 0.000 1.357 398 F HN 0.311 nan 8.300 nan 0.000 0.472 399 S N -1.250 114.566 115.700 0.194 0.000 2.817 399 S HA 0.452 4.921 4.470 -0.001 0.000 0.262 399 S C -0.273 174.482 174.600 0.257 0.000 1.051 399 S CA 0.317 58.582 58.200 0.107 0.000 1.185 399 S CB 0.057 63.170 63.200 -0.144 0.000 1.152 399 S HN 0.953 nan 8.310 nan 0.000 0.653 400 S N 0.634 116.477 115.700 0.238 0.000 2.541 400 S HA 0.743 5.212 4.470 -0.001 0.000 0.280 400 S C -1.439 173.104 174.600 -0.094 0.000 1.112 400 S CA -0.439 57.794 58.200 0.056 0.000 0.925 400 S CB 1.848 65.009 63.200 -0.065 0.000 1.067 400 S HN 0.301 nan 8.310 nan 0.000 0.479 401 V N 3.625 123.361 119.914 -0.295 0.000 2.444 401 V HA 0.699 4.819 4.120 -0.001 0.000 0.294 401 V C 1.060 176.956 176.094 -0.329 0.000 1.022 401 V CA -0.374 61.621 62.300 -0.507 0.000 0.850 401 V CB 1.204 32.348 31.823 -1.132 0.000 0.992 401 V HN 1.008 nan 8.190 nan 0.000 0.426 402 G N 2.653 111.264 108.800 -0.315 0.000 2.580 402 G HA2 0.474 4.434 3.960 -0.001 0.000 0.278 402 G HA3 0.474 4.434 3.960 -0.001 0.000 0.278 402 G C 0.176 174.951 174.900 -0.208 0.000 1.212 402 G CA -0.183 44.766 45.100 -0.253 0.000 0.939 402 G HN 0.905 nan 8.290 nan 0.000 0.513 403 S N -0.349 115.247 115.700 -0.173 0.000 2.474 403 S HA 0.299 4.769 4.470 -0.001 0.000 0.276 403 S C 0.761 175.262 174.600 -0.166 0.000 1.227 403 S CA -0.717 57.410 58.200 -0.121 0.000 1.050 403 S CB 1.043 64.196 63.200 -0.079 0.000 0.939 403 S HN 0.420 nan 8.310 nan 0.000 0.490 404 L N 2.843 124.021 121.223 -0.074 0.000 2.664 404 L HA 0.451 4.791 4.340 -0.001 0.000 0.233 404 L C 1.257 178.238 176.870 0.186 0.000 1.113 404 L CA 0.208 55.040 54.840 -0.013 0.000 0.896 404 L CB -0.568 41.566 42.059 0.126 0.000 1.163 404 L HN 1.085 nan 8.230 nan 0.000 0.497 405 G N -0.572 108.350 108.800 0.204 0.000 2.381 405 G HA2 0.027 3.986 3.960 -0.001 0.000 0.672 405 G HA3 0.027 3.986 3.960 -0.001 0.000 0.672 405 G C 0.236 175.325 174.900 0.316 0.000 1.324 405 G CA -0.356 44.859 45.100 0.192 0.000 0.975 405 G HN -0.065 nan 8.290 nan 0.000 0.593 406 A N -0.474 122.432 122.820 0.143 0.000 2.121 406 A HA 0.456 4.776 4.320 -0.001 0.000 0.218 406 A C 1.029 178.561 177.584 -0.086 0.000 1.154 406 A CA 2.576 54.690 52.037 0.127 0.000 0.679 406 A CB -0.564 18.457 19.000 0.035 0.000 0.795 406 A HN 1.962 nan 8.150 nan 0.000 0.458 407 D N -3.921 116.211 120.400 -0.446 0.000 2.692 407 D HA 0.200 4.839 4.640 -0.001 0.000 0.303 407 D C 0.386 175.780 176.300 -1.511 0.000 1.278 407 D CA -0.036 53.160 54.000 -1.341 0.000 0.852 407 D CB -0.109 40.276 40.800 -0.692 0.000 1.375 407 D HN 0.089 nan 8.370 nan 0.000 0.453 408 E N -0.319 118.861 120.200 -1.700 0.000 2.401 408 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 408 E C 0.952 177.329 176.600 -0.372 0.000 1.023 408 E CA 1.339 57.179 56.400 -0.932 0.000 0.859 408 E CB -0.176 29.284 29.700 -0.400 0.000 0.780 408 E HN 0.365 nan 8.360 nan 0.000 0.523 409 S N 0.007 115.512 115.700 -0.326 0.000 2.528 409 S HA 0.075 4.544 4.470 -0.001 0.000 0.219 409 S C 1.599 176.145 174.600 -0.090 0.000 0.985 409 S CA -0.253 57.849 58.200 -0.164 0.000 0.914 409 S CB 0.239 63.355 63.200 -0.139 0.000 0.776 409 S HN 0.034 nan 8.310 nan 0.000 0.526 410 K N 0.101 120.454 120.400 -0.078 0.000 2.097 410 K HA 0.056 4.376 4.320 -0.001 0.000 0.205 410 K C 1.223 177.930 176.600 0.179 0.000 1.050 410 K CA 1.147 57.458 56.287 0.039 0.000 0.938 410 K CB -0.324 32.205 32.500 0.048 0.000 0.718 410 K HN 0.737 nan 8.250 nan 0.000 0.442 411 W N -1.481 119.792 121.300 -0.045 0.000 5.194 411 W HA 0.107 4.766 4.660 -0.001 0.000 0.160 411 W C 1.457 177.959 176.519 -0.029 0.000 1.096 411 W CA -0.367 56.965 57.345 -0.022 0.000 1.802 411 W CB -0.353 29.101 29.460 -0.011 0.000 0.525 411 W HN -0.139 nan 8.180 nan 0.000 1.087 412 L N 1.514 122.861 121.223 0.208 0.000 1.970 412 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 412 L C 1.681 178.484 176.870 -0.111 0.000 1.071 412 L CA 2.722 57.583 54.840 0.035 0.000 0.751 412 L CB -1.020 41.179 42.059 0.234 0.000 0.889 412 L HN 0.243 nan 8.230 nan 0.000 0.432 413 C N -0.683 118.558 119.300 -0.097 0.000 2.697 413 C HA 0.210 4.670 4.460 -0.001 0.000 0.267 413 C C 2.344 177.254 174.990 -0.133 0.000 1.278 413 C CA 0.357 59.310 59.018 -0.109 0.000 1.708 413 C CB -1.534 26.166 27.740 -0.068 0.000 1.860 413 C HN 0.791 nan 8.230 nan 0.000 0.589 414 S N 1.865 117.469 115.700 -0.160 0.000 2.755 414 S HA -0.006 4.463 4.470 -0.001 0.000 0.165 414 S C 1.634 176.089 174.600 -0.241 0.000 0.723 414 S CA 0.571 58.678 58.200 -0.154 0.000 0.867 414 S CB -0.792 62.354 63.200 -0.091 0.000 0.740 414 S HN 0.668 nan 8.310 nan 0.000 0.568 415 E N 0.695 120.723 120.200 -0.287 0.000 2.051 415 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 415 E C 1.996 178.170 176.600 -0.710 0.000 0.991 415 E CA 1.182 57.370 56.400 -0.355 0.000 0.799 415 E CB -0.634 28.994 29.700 -0.120 0.000 0.748 415 E HN 0.453 nan 8.360 nan 0.000 0.449 416 F N 2.269 121.459 119.950 -1.266 0.000 2.026 416 F HA -0.125 4.401 4.527 -0.001 0.000 0.296 416 F C 2.462 177.787 175.800 -0.792 0.000 1.133 416 F CA 2.072 59.243 58.000 -1.381 0.000 1.188 416 F CB -0.258 37.663 39.000 -1.799 0.000 0.968 416 F HN -0.138 nan 8.300 nan 0.000 0.476 417 K N -0.108 119.952 120.400 -0.567 0.000 2.152 417 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 417 K C 2.065 178.428 176.600 -0.394 0.000 1.048 417 K CA 1.419 57.438 56.287 -0.447 0.000 0.933 417 K CB -0.135 32.245 32.500 -0.201 0.000 0.721 417 K HN 0.182 nan 8.250 nan 0.000 0.447 418 E N 0.315 120.292 120.200 -0.372 0.000 2.077 418 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 418 E C 2.017 178.404 176.600 -0.355 0.000 0.989 418 E CA 1.043 57.263 56.400 -0.301 0.000 0.800 418 E CB -0.147 29.400 29.700 -0.255 0.000 0.746 418 E HN 0.197 nan 8.360 nan 0.000 0.452 419 S N 0.277 115.696 115.700 -0.469 0.000 2.355 419 S HA -0.049 4.420 4.470 -0.001 0.000 0.222 419 S C 1.940 176.268 174.600 -0.452 0.000 1.031 419 S CA 0.986 58.907 58.200 -0.465 0.000 0.993 419 S CB -0.092 62.868 63.200 -0.401 0.000 0.859 419 S HN 0.279 nan 8.310 nan 0.000 0.453 420 M N 1.005 120.282 119.600 -0.538 0.000 2.394 420 M HA 0.016 4.495 4.480 -0.001 0.000 0.264 420 M C 1.423 177.687 176.300 -0.060 0.000 1.073 420 M CA 0.860 55.964 55.300 -0.328 0.000 1.111 420 M CB -0.559 31.784 32.600 -0.429 0.000 1.401 420 M HN 0.321 nan 8.290 nan 0.000 0.448 421 L N -2.430 118.709 121.223 -0.140 0.000 2.592 421 L HA 0.261 4.600 4.340 -0.001 0.000 0.227 421 L C 0.578 177.398 176.870 -0.084 0.000 1.127 421 L CA 0.177 54.981 54.840 -0.060 0.000 0.884 421 L CB -1.546 40.467 42.059 -0.076 0.000 1.065 421 L HN -0.190 nan 8.230 nan 0.000 0.457 422 T N 2.829 117.295 114.554 -0.147 0.000 2.902 422 T HA 0.403 4.752 4.350 -0.001 0.000 0.301 422 T C -0.086 174.530 174.700 -0.139 0.000 1.012 422 T CA 0.603 62.601 62.100 -0.169 0.000 1.151 422 T CB 0.374 69.100 68.868 -0.236 0.000 0.946 422 T HN 0.188 nan 8.240 nan 0.000 0.542 423 L N 3.293 124.430 121.223 -0.143 0.000 2.568 423 L HA 0.518 4.858 4.340 -0.001 0.000 0.262 423 L C 0.656 177.430 176.870 -0.161 0.000 0.980 423 L CA -0.538 54.214 54.840 -0.146 0.000 0.882 423 L CB 1.037 43.000 42.059 -0.161 0.000 1.198 423 L HN 1.021 nan 8.230 nan 0.000 0.425 436 P HA 0.389 nan 4.420 nan 0.000 0.271 436 P C -0.976 176.411 177.300 0.146 0.000 1.216 436 P CA -0.225 62.934 63.100 0.098 0.000 0.771 436 P CB 0.665 32.440 31.700 0.124 0.000 0.864 437 L N 5.116 126.426 121.223 0.146 0.000 2.319 437 L HA 0.428 4.767 4.340 -0.001 0.000 0.281 437 L C -1.522 175.477 176.870 0.216 0.000 1.005 437 L CA -0.711 54.260 54.840 0.218 0.000 0.828 437 L CB 0.310 42.483 42.059 0.190 0.000 1.227 437 L HN 0.232 nan 8.230 nan 0.000 0.415 438 Y N 5.692 126.117 120.300 0.208 0.000 2.335 438 Y HA 0.585 5.135 4.550 -0.001 0.000 0.339 438 Y C -0.415 175.594 175.900 0.181 0.000 0.987 438 Y CA -0.471 57.689 58.100 0.101 0.000 1.140 438 Y CB 1.310 39.677 38.460 -0.155 0.000 1.173 438 Y HN 0.408 nan 8.280 nan 0.000 0.486 439 L N 5.497 126.993 121.223 0.454 0.000 2.313 439 L HA 0.572 4.912 4.340 -0.001 0.000 0.283 439 L C -0.647 176.283 176.870 0.101 0.000 1.013 439 L CA -0.613 54.433 54.840 0.343 0.000 0.816 439 L CB 1.526 43.889 42.059 0.506 0.000 1.236 439 L HN 0.518 nan 8.230 nan 0.000 0.419 440 I N 3.564 124.025 120.570 -0.182 0.000 2.321 440 I HA 0.384 4.553 4.170 -0.001 0.000 0.291 440 I C -1.095 174.655 176.117 -0.613 0.000 0.998 440 I CA -0.581 60.556 61.300 -0.272 0.000 1.227 440 I CB 1.171 38.999 38.000 -0.287 0.000 1.368 440 I HN 0.494 nan 8.210 nan 0.000 0.466 441 Y N 8.146 128.091 120.300 -0.590 0.000 2.436 441 Y HA 0.400 4.950 4.550 -0.001 0.000 0.327 441 Y C -2.824 173.024 175.900 -0.087 0.000 1.138 441 Y CA -2.149 55.580 58.100 -0.618 0.000 1.042 441 Y CB 2.384 40.216 38.460 -1.047 0.000 1.302 441 Y HN 0.366 nan 8.280 nan 0.000 0.439 442 P HA 0.057 nan 4.420 nan 0.000 0.263 442 P C -0.671 176.586 177.300 -0.072 0.000 1.195 442 P CA 0.430 63.341 63.100 -0.314 0.000 0.762 442 P CB 0.678 32.062 31.700 -0.526 0.000 0.799 443 S N 1.918 117.588 115.700 -0.050 0.000 2.608 443 S HA 0.089 4.558 4.470 -0.001 0.000 0.261 443 S C 1.421 176.007 174.600 -0.023 0.000 1.314 443 S CA -0.621 57.478 58.200 -0.170 0.000 0.992 443 S CB 0.139 62.993 63.200 -0.576 0.000 0.935 443 S HN 0.170 nan 8.310 nan 0.000 0.564 444 V N 1.000 120.927 119.914 0.022 0.000 2.324 444 V HA -0.172 3.948 4.120 -0.001 0.000 0.250 444 V C 2.804 178.894 176.094 -0.008 0.000 1.060 444 V CA 2.538 64.871 62.300 0.055 0.000 1.042 444 V CB -1.323 30.455 31.823 -0.076 0.000 0.650 444 V HN 1.010 nan 8.190 nan 0.000 0.450 445 E N 0.534 120.697 120.200 -0.063 0.000 2.150 445 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 445 E C 1.906 178.444 176.600 -0.104 0.000 0.985 445 E CA 1.567 57.923 56.400 -0.073 0.000 0.814 445 E CB -0.376 29.281 29.700 -0.071 0.000 0.752 445 E HN 0.732 nan 8.360 nan 0.000 0.466 446 N N -0.810 117.822 118.700 -0.113 0.000 2.069 446 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 446 N C 1.676 177.079 175.510 -0.179 0.000 1.031 446 N CA 1.560 54.546 53.050 -0.107 0.000 0.852 446 N CB 0.025 38.462 38.487 -0.083 0.000 1.018 446 N HN 0.017 nan 8.380 nan 0.000 0.423 447 V N 1.164 120.930 119.914 -0.247 0.000 2.307 447 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 447 V C 2.344 178.209 176.094 -0.382 0.000 1.045 447 V CA 1.435 63.492 62.300 -0.405 0.000 1.024 447 V CB -0.550 30.869 31.823 -0.672 0.000 0.651 447 V HN 0.300 nan 8.190 nan 0.000 0.449 448 R N 0.758 121.062 120.500 -0.326 0.000 2.091 448 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 448 R C 2.061 178.144 176.300 -0.362 0.000 1.136 448 R CA 2.119 57.900 56.100 -0.532 0.000 0.959 448 R CB -0.395 29.710 30.300 -0.325 0.000 0.856 448 R HN 0.672 nan 8.270 nan 0.000 0.437 449 T N -1.401 113.019 114.554 -0.222 0.000 3.188 449 T HA 0.107 4.456 4.350 -0.001 0.000 0.250 449 T C 0.664 175.285 174.700 -0.132 0.000 1.077 449 T CA 0.005 62.013 62.100 -0.154 0.000 0.967 449 T CB 0.021 68.826 68.868 -0.106 0.000 1.006 449 T HN 0.250 nan 8.240 nan 0.000 0.552 450 S N 0.632 116.236 115.700 -0.160 0.000 2.645 450 S HA 0.450 4.919 4.470 -0.001 0.000 0.266 450 S C 1.350 175.902 174.600 -0.080 0.000 1.258 450 S CA -0.956 57.167 58.200 -0.128 0.000 0.990 450 S CB 0.578 63.668 63.200 -0.185 0.000 0.967 450 S HN 0.228 nan 8.310 nan 0.000 0.556 451 L N 0.400 121.587 121.223 -0.059 0.000 2.081 451 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 451 L C 2.568 179.514 176.870 0.126 0.000 1.080 451 L CA 1.796 56.631 54.840 -0.009 0.000 0.754 451 L CB -0.639 41.393 42.059 -0.046 0.000 0.893 451 L HN 0.790 nan 8.230 nan 0.000 0.433 452 E N -0.882 119.340 120.200 0.037 0.000 2.400 452 E HA 0.141 4.490 4.350 -0.001 0.000 0.195 452 E C 1.269 177.828 176.600 -0.069 0.000 1.012 452 E CA 0.354 56.758 56.400 0.008 0.000 0.875 452 E CB 0.296 29.945 29.700 -0.085 0.000 0.859 452 E HN 0.484 nan 8.360 nan 0.000 0.498 453 G N 1.164 109.934 108.800 -0.051 0.000 2.575 453 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.267 453 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.267 453 G C 0.388 175.134 174.900 -0.257 0.000 1.264 453 G CA 0.345 45.351 45.100 -0.157 0.000 0.935 453 G HN 0.196 nan 8.290 nan 0.000 0.568 454 Y N 1.744 121.949 120.300 -0.158 0.000 2.241 454 Y HA -0.031 4.518 4.550 -0.001 0.000 0.286 454 Y C 0.830 176.390 175.900 -0.567 0.000 1.166 454 Y CA 2.278 60.165 58.100 -0.355 0.000 1.203 454 Y CB -1.639 36.848 38.460 0.045 0.000 0.977 454 Y HN 0.326 nan 8.280 nan 0.000 0.529 455 P HA -0.167 nan 4.420 nan 0.000 0.221 455 P C 1.435 178.626 177.300 -0.182 0.000 1.145 455 P CA 1.974 65.062 63.100 -0.021 0.000 0.795 455 P CB -0.143 31.588 31.700 0.052 0.000 0.775 456 A N 0.001 122.639 122.820 -0.303 0.000 2.024 456 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 456 A C 2.414 179.713 177.584 -0.475 0.000 1.164 456 A CA 1.920 53.751 52.037 -0.343 0.000 0.643 456 A CB -1.842 16.923 19.000 -0.391 0.000 0.806 456 A HN 0.301 nan 8.150 nan 0.000 0.451 457 G N -0.677 107.642 108.800 -0.802 0.000 2.498 457 G HA2 0.053 4.012 3.960 -0.001 0.000 0.219 457 G HA3 0.053 4.012 3.960 -0.001 0.000 0.219 457 G C 1.353 176.279 174.900 0.044 0.000 1.119 457 G CA 1.051 45.561 45.100 -0.983 0.000 0.766 457 G HN 0.699 nan 8.290 nan 0.000 0.552 458 G N 0.072 108.962 108.800 0.150 0.000 2.471 458 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.219 458 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.219 458 G C 1.512 176.645 174.900 0.388 0.000 1.125 458 G CA 1.059 46.456 45.100 0.495 0.000 0.775 458 G HN 0.400 nan 8.290 nan 0.000 0.548 459 S N -0.344 115.453 115.700 0.162 0.000 2.575 459 S HA 0.378 4.847 4.470 -0.001 0.000 0.237 459 S C 0.211 174.874 174.600 0.106 0.000 0.975 459 S CA -0.312 57.970 58.200 0.137 0.000 0.960 459 S CB 0.224 63.463 63.200 0.065 0.000 0.822 459 S HN 0.186 nan 8.310 nan 0.000 0.472 460 L N 2.825 124.105 121.223 0.095 0.000 2.556 460 L HA 0.329 4.668 4.340 -0.001 0.000 0.243 460 L C -2.389 174.613 176.870 0.221 0.000 1.331 460 L CA -1.365 53.565 54.840 0.150 0.000 0.927 460 L CB 1.325 43.408 42.059 0.040 0.000 1.219 460 L HN -0.115 nan 8.230 nan 0.000 0.490 461 P HA -0.060 nan 4.420 nan 0.000 0.235 461 P C -0.519 176.393 177.300 -0.646 0.000 1.725 461 P CA -0.164 62.294 63.100 -1.070 0.000 0.894 461 P CB -0.276 30.709 31.700 -1.192 0.000 1.704 462 Y N 2.506 122.681 120.300 -0.209 0.000 2.436 462 Y HA 0.232 4.781 4.550 -0.001 0.000 0.336 462 Y C 0.627 176.545 175.900 0.030 0.000 1.049 462 Y CA -1.250 56.819 58.100 -0.053 0.000 1.294 462 Y CB 0.308 38.821 38.460 0.088 0.000 1.179 462 Y HN 0.063 nan 8.280 nan 0.000 0.520 463 S N 4.961 120.742 115.700 0.134 0.000 2.617 463 S HA 0.274 4.743 4.470 -0.001 0.000 0.283 463 S C 1.008 175.569 174.600 -0.064 0.000 1.189 463 S CA -0.791 57.525 58.200 0.193 0.000 1.036 463 S CB 1.404 64.783 63.200 0.298 0.000 1.014 463 S HN 0.713 nan 8.310 nan 0.000 0.522 464 I N 1.886 122.440 120.570 -0.027 0.000 2.226 464 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 464 I C 2.401 178.478 176.117 -0.067 0.000 1.100 464 I CA 1.756 62.996 61.300 -0.100 0.000 1.374 464 I CB -0.617 37.338 38.000 -0.074 0.000 1.057 464 I HN 0.840 nan 8.210 nan 0.000 0.413 465 Q N -0.289 119.505 119.800 -0.009 0.000 2.077 465 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 465 Q C 2.214 178.210 176.000 -0.006 0.000 0.989 465 Q CA 2.967 58.771 55.803 0.002 0.000 0.853 465 Q CB -0.791 27.967 28.738 0.032 0.000 0.907 465 Q HN 0.497 nan 8.270 nan 0.000 0.418 466 T N 0.158 114.717 114.554 0.008 0.000 2.770 466 T HA -0.069 4.281 4.350 -0.001 0.000 0.263 466 T C 1.854 176.563 174.700 0.015 0.000 1.039 466 T CA 1.096 63.220 62.100 0.039 0.000 1.142 466 T CB -0.474 68.478 68.868 0.140 0.000 0.868 466 T HN 0.414 nan 8.240 nan 0.000 0.435 467 A N 2.331 125.070 122.820 -0.134 0.000 1.908 467 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 467 A C 2.216 179.766 177.584 -0.057 0.000 1.181 467 A CA 1.909 53.832 52.037 -0.191 0.000 0.627 467 A CB -0.612 18.070 19.000 -0.531 0.000 0.818 467 A HN 0.772 nan 8.150 nan 0.000 0.445 468 E N 0.038 120.202 120.200 -0.060 0.000 2.347 468 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 468 E C 1.380 177.962 176.600 -0.030 0.000 1.008 468 E CA 1.078 57.456 56.400 -0.036 0.000 0.852 468 E CB -0.239 29.443 29.700 -0.030 0.000 0.783 468 E HN 0.608 nan 8.360 nan 0.000 0.505 469 K N 0.601 120.985 120.400 -0.027 0.000 2.486 469 K HA -0.047 4.272 4.320 -0.001 0.000 0.194 469 K C 0.848 177.451 176.600 0.006 0.000 1.033 469 K CA 0.758 57.046 56.287 0.003 0.000 1.004 469 K CB 0.133 32.641 32.500 0.013 0.000 0.798 469 K HN 0.354 nan 8.250 nan 0.000 0.495 470 Q N -1.498 118.217 119.800 -0.140 0.000 2.507 470 Q HA 0.202 4.541 4.340 -0.001 0.000 0.317 470 Q C -0.498 174.984 176.000 -0.863 0.000 0.798 470 Q CA -0.154 55.382 55.803 -0.446 0.000 1.063 470 Q CB -0.496 27.924 28.738 -0.530 0.000 1.410 470 Q HN 0.047 nan 8.270 nan 0.000 0.386 471 N N 1.279 119.685 118.700 -0.490 0.000 2.184 471 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 471 N C 1.398 176.572 175.510 -0.561 0.000 1.011 471 N CA 2.223 54.956 53.050 -0.529 0.000 0.867 471 N CB -0.128 38.281 38.487 -0.132 0.000 0.993 471 N HN 0.702 nan 8.380 nan 0.000 0.433 472 W N 1.151 122.307 121.300 -0.239 0.000 2.331 472 W HA -0.169 4.490 4.660 -0.001 0.000 0.291 472 W C 1.549 177.999 176.519 -0.114 0.000 1.214 472 W CA 0.220 57.485 57.345 -0.133 0.000 1.228 472 W CB -1.001 28.429 29.460 -0.050 0.000 1.135 472 W HN 0.112 nan 8.180 nan 0.000 0.537 473 L N 1.700 122.234 121.223 -1.148 0.000 2.201 473 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 473 L C 2.498 179.077 176.870 -0.485 0.000 1.105 473 L CA 2.083 56.371 54.840 -0.921 0.000 0.775 473 L CB -1.040 40.224 42.059 -1.326 0.000 0.913 473 L HN 0.039 nan 8.230 nan 0.000 0.440 474 H N -1.724 116.983 119.070 -0.605 0.000 2.546 474 H HA -0.010 4.546 4.556 -0.001 0.000 0.277 474 H C 2.126 177.215 175.328 -0.398 0.000 1.004 474 H CA 0.656 56.242 56.048 -0.769 0.000 1.231 474 H CB 0.007 29.477 29.762 -0.486 0.000 1.382 474 H HN 0.528 nan 8.280 nan 0.000 0.580 475 S N -0.076 115.544 115.700 -0.132 0.000 2.561 475 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 475 S C 1.172 175.639 174.600 -0.221 0.000 0.977 475 S CA 0.391 58.493 58.200 -0.164 0.000 0.926 475 S CB -0.264 62.830 63.200 -0.178 0.000 0.769 475 S HN 0.403 nan 8.310 nan 0.000 0.533 476 Y N 0.632 120.940 120.300 0.013 0.000 2.500 476 Y HA 0.410 4.960 4.550 -0.001 0.000 0.270 476 Y C 0.623 176.709 175.900 0.310 0.000 1.134 476 Y CA -0.868 57.339 58.100 0.178 0.000 1.293 476 Y CB -0.060 38.566 38.460 0.278 0.000 1.063 476 Y HN 0.240 nan 8.280 nan 0.000 0.534 477 F N 0.296 120.178 119.950 -0.113 0.000 2.443 477 F HA 0.228 4.754 4.527 -0.001 0.000 0.353 477 F C 0.105 175.545 175.800 -0.600 0.000 1.101 477 F CA -0.497 57.287 58.000 -0.361 0.000 1.226 477 F CB 0.491 38.997 39.000 -0.823 0.000 1.140 477 F HN 0.023 nan 8.300 nan 0.000 0.557 478 H N 1.506 120.569 119.070 -0.012 0.000 2.622 478 H HA 0.316 4.871 4.556 -0.001 0.000 0.363 478 H C -0.657 174.862 175.328 0.318 0.000 1.151 478 H CA -1.046 55.111 56.048 0.182 0.000 1.184 478 H CB 1.423 31.286 29.762 0.169 0.000 1.643 478 H HN 0.419 nan 8.280 nan 0.000 0.531 479 K N 1.091 121.781 120.400 0.483 0.000 2.319 479 K HA -0.025 4.294 4.320 -0.001 0.000 0.265 479 K C -0.216 176.482 176.600 0.163 0.000 1.000 479 K CA -0.328 56.143 56.287 0.307 0.000 0.943 479 K CB 1.047 33.626 32.500 0.132 0.000 0.950 479 K HN 0.519 nan 8.250 nan 0.000 0.485 480 W N 2.342 123.598 121.300 -0.073 0.000 2.303 480 W HA 0.114 4.773 4.660 -0.001 0.000 0.318 480 W C -0.642 175.814 176.519 -0.105 0.000 1.362 480 W CA 0.332 57.586 57.345 -0.151 0.000 1.234 480 W CB 1.030 30.365 29.460 -0.207 0.000 1.248 480 W HN 0.417 nan 8.180 nan 0.000 0.546 481 S N 4.253 119.415 115.700 -0.896 0.000 2.566 481 S HA 0.686 5.155 4.470 -0.001 0.000 0.273 481 S C -0.701 173.395 174.600 -0.841 0.000 1.157 481 S CA -0.046 57.743 58.200 -0.685 0.000 0.938 481 S CB 1.365 64.370 63.200 -0.326 0.000 1.087 481 S HN 0.782 nan 8.310 nan 0.000 0.474 482 A N 3.752 126.206 122.820 -0.611 0.000 2.958 482 A HA 0.383 4.703 4.320 -0.001 0.000 0.214 482 A C 0.860 178.287 177.584 -0.262 0.000 0.902 482 A CA -0.247 51.511 52.037 -0.464 0.000 1.136 482 A CB 0.036 18.736 19.000 -0.500 0.000 1.250 482 A HN 0.676 nan 8.150 nan 0.000 0.497 483 E N -0.066 120.006 120.200 -0.213 0.000 2.114 483 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 483 E C 1.945 178.494 176.600 -0.084 0.000 1.008 483 E CA 1.950 58.264 56.400 -0.144 0.000 0.810 483 E CB -0.447 29.195 29.700 -0.097 0.000 0.739 483 E HN 0.627 nan 8.360 nan 0.000 0.456 484 T N 0.303 114.816 114.554 -0.068 0.000 2.822 484 T HA -0.149 4.200 4.350 -0.001 0.000 0.270 484 T C 1.571 176.331 174.700 0.099 0.000 1.064 484 T CA 1.966 64.075 62.100 0.016 0.000 1.131 484 T CB -0.073 68.783 68.868 -0.020 0.000 0.858 484 T HN 0.235 nan 8.240 nan 0.000 0.483 485 S N -1.312 114.373 115.700 -0.024 0.000 2.730 485 S HA 0.487 4.957 4.470 -0.001 0.000 0.244 485 S C 1.412 175.928 174.600 -0.140 0.000 1.022 485 S CA 0.446 58.660 58.200 0.023 0.000 1.014 485 S CB 0.165 63.145 63.200 -0.368 0.000 0.963 485 S HN 0.907 nan 8.310 nan 0.000 0.540 486 G N 1.879 110.339 108.800 -0.567 0.000 2.225 486 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.267 486 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.267 486 G C 0.444 175.055 174.900 -0.482 0.000 1.024 486 G CA 0.446 44.869 45.100 -1.128 0.000 0.784 486 G HN 0.573 nan 8.290 nan 0.000 0.507 487 R N -0.452 119.913 120.500 -0.226 0.000 2.629 487 R HA 0.322 4.662 4.340 -0.001 0.000 0.386 487 R C 2.068 178.451 176.300 0.139 0.000 1.071 487 R CA 0.441 56.528 56.100 -0.020 0.000 1.104 487 R CB 0.217 30.562 30.300 0.076 0.000 1.370 487 R HN 0.239 nan 8.270 nan 0.000 0.574 488 S N 1.105 116.792 115.700 -0.022 0.000 2.419 488 S HA -0.072 4.397 4.470 -0.001 0.000 0.235 488 S C 1.163 175.857 174.600 0.156 0.000 1.019 488 S CA 1.059 59.258 58.200 -0.002 0.000 0.982 488 S CB -0.031 63.104 63.200 -0.109 0.000 0.789 488 S HN 0.425 nan 8.310 nan 0.000 0.490 489 N N 0.780 119.519 118.700 0.064 0.000 2.214 489 N HA 0.233 4.972 4.740 -0.001 0.000 0.214 489 N C -0.314 175.184 175.510 -0.020 0.000 1.132 489 N CA 0.068 53.125 53.050 0.011 0.000 0.856 489 N CB 0.682 39.147 38.487 -0.038 0.000 1.020 489 N HN 0.198 nan 8.380 nan 0.000 0.509 490 A N 1.680 124.515 122.820 0.026 0.000 2.412 490 A HA 0.403 4.723 4.320 -0.001 0.000 0.334 490 A C 0.554 178.010 177.584 -0.214 0.000 1.419 490 A CA -0.526 51.471 52.037 -0.067 0.000 0.930 490 A CB 0.283 19.264 19.000 -0.030 0.000 1.149 490 A HN -0.008 nan 8.150 nan 0.000 0.515 491 M N 3.904 123.303 119.600 -0.335 0.000 2.248 491 M HA 0.120 4.599 4.480 -0.001 0.000 0.343 491 M C -2.188 173.690 176.300 -0.704 0.000 1.243 491 M CA -1.945 53.003 55.300 -0.587 0.000 1.025 491 M CB -0.360 31.959 32.600 -0.467 0.000 1.759 491 M HN 0.383 nan 8.290 nan 0.000 0.452 492 P HA 0.090 nan 4.420 nan 0.000 0.281 492 P C -0.112 176.909 177.300 -0.464 0.000 1.252 492 P CA 0.232 62.755 63.100 -0.961 0.000 0.778 492 P CB 0.724 31.499 31.700 -1.542 0.000 0.895 493 H N 3.033 121.895 119.070 -0.346 0.000 3.046 493 H HA 0.290 4.846 4.556 -0.001 0.000 0.262 493 H C 0.692 175.957 175.328 -0.105 0.000 1.044 493 H CA -0.466 55.462 56.048 -0.199 0.000 1.209 493 H CB 0.708 30.365 29.762 -0.175 0.000 1.507 493 H HN 0.351 nan 8.280 nan 0.000 0.507 494 I N 2.355 122.892 120.570 -0.056 0.000 2.993 494 I HA -0.030 4.139 4.170 -0.001 0.000 0.286 494 I C -0.700 175.433 176.117 0.027 0.000 1.215 494 I CA 0.350 61.682 61.300 0.055 0.000 1.393 494 I CB 0.359 38.468 38.000 0.181 0.000 1.371 494 I HN 0.075 nan 8.210 nan 0.000 0.602 495 K N 4.489 124.966 120.400 0.129 0.000 2.443 495 K HA 0.545 4.864 4.320 -0.001 0.000 0.252 495 K C -1.095 175.598 176.600 0.156 0.000 0.933 495 K CA -0.615 55.745 56.287 0.121 0.000 0.792 495 K CB 2.178 34.810 32.500 0.221 0.000 1.185 495 K HN 0.668 nan 8.250 nan 0.000 0.425 496 T N -1.269 113.243 114.554 -0.069 0.000 2.883 496 T HA 0.679 5.028 4.350 -0.001 0.000 0.301 496 T C -1.289 173.139 174.700 -0.454 0.000 1.158 496 T CA -0.887 61.146 62.100 -0.112 0.000 1.007 496 T CB 0.686 69.531 68.868 -0.039 0.000 1.186 496 T HN 0.387 nan 8.240 nan 0.000 0.499 497 Y N 1.048 121.323 120.300 -0.041 0.000 2.504 497 Y HA 0.761 5.310 4.550 -0.001 0.000 0.344 497 Y C -0.010 175.732 175.900 -0.263 0.000 1.023 497 Y CA -1.208 56.924 58.100 0.052 0.000 1.020 497 Y CB 2.442 41.099 38.460 0.329 0.000 1.282 497 Y HN 1.100 nan 8.280 nan 0.000 0.454 498 M N 0.956 120.340 119.600 -0.361 0.000 2.833 498 M HA 0.733 5.213 4.480 -0.001 0.000 0.270 498 M C -1.909 173.832 176.300 -0.932 0.000 1.209 498 M CA -0.990 53.806 55.300 -0.839 0.000 0.826 498 M CB 2.730 35.127 32.600 -0.338 0.000 1.657 498 M HN 0.509 nan 8.290 nan 0.000 0.492 499 R N 1.437 121.299 120.500 -1.063 0.000 2.494 499 R HA 0.605 4.945 4.340 -0.001 0.000 0.284 499 R C -2.932 173.244 176.300 -0.207 0.000 1.525 499 R CA -1.320 54.398 56.100 -0.637 0.000 1.460 499 R CB 0.884 30.689 30.300 -0.826 0.000 1.134 499 R HN 0.398 nan 8.270 nan 0.000 0.592 500 P HA 0.158 nan 4.420 nan 0.000 0.276 500 P C -0.545 176.432 177.300 -0.539 0.000 1.244 500 P CA -0.387 62.545 63.100 -0.280 0.000 0.801 500 P CB 1.113 32.616 31.700 -0.329 0.000 1.006 501 S N 1.148 116.219 115.700 -1.049 0.000 2.608 501 S HA 0.222 4.691 4.470 -0.001 0.000 0.261 501 S C -1.707 172.150 174.600 -1.238 0.000 1.314 501 S CA -0.809 56.227 58.200 -1.939 0.000 0.992 501 S CB -0.615 61.547 63.200 -1.730 0.000 0.935 501 S HN 0.254 nan 8.310 nan 0.000 0.564 502 P HA -0.085 nan 4.420 nan 0.000 0.219 502 P C 0.537 177.516 177.300 -0.534 0.000 1.146 502 P CA 1.414 64.126 63.100 -0.646 0.000 0.808 502 P CB -0.171 31.302 31.700 -0.378 0.000 0.779 503 D N -2.459 117.682 120.400 -0.432 0.000 2.363 503 D HA -0.006 4.633 4.640 -0.001 0.000 0.214 503 D C 0.270 176.565 176.300 -0.008 0.000 1.093 503 D CA -0.654 53.257 54.000 -0.148 0.000 0.837 503 D CB -1.057 39.683 40.800 -0.100 0.000 0.948 503 D HN 0.109 nan 8.370 nan 0.000 0.507 504 F N 0.123 119.912 119.950 -0.268 0.000 3.006 504 F HA -0.312 4.214 4.527 -0.001 0.000 0.289 504 F C 1.767 177.451 175.800 -0.194 0.000 0.772 504 F CA 0.815 58.670 58.000 -0.242 0.000 1.162 504 F CB -2.401 36.469 39.000 -0.216 0.000 1.382 504 F HN 0.196 nan 8.300 nan 0.000 0.406 505 S N -0.829 114.817 115.700 -0.090 0.000 2.470 505 S HA 0.070 4.539 4.470 -0.001 0.000 0.225 505 S C 0.670 175.229 174.600 -0.068 0.000 1.006 505 S CA 0.743 58.904 58.200 -0.064 0.000 0.934 505 S CB 0.228 63.387 63.200 -0.068 0.000 0.778 505 S HN 0.589 nan 8.310 nan 0.000 0.517 506 K N 0.752 121.070 120.400 -0.138 0.000 2.469 506 K HA 0.742 5.061 4.320 -0.001 0.000 0.268 506 K C -1.136 175.421 176.600 -0.071 0.000 1.027 506 K CA -1.280 54.972 56.287 -0.059 0.000 0.893 506 K CB 1.602 34.101 32.500 -0.001 0.000 1.460 506 K HN 0.308 nan 8.250 nan 0.000 0.449 507 I N -3.284 117.324 120.570 0.064 0.000 2.686 507 I HA 0.564 4.734 4.170 -0.001 0.000 0.295 507 I C 0.150 176.336 176.117 0.114 0.000 1.114 507 I CA -1.003 60.342 61.300 0.076 0.000 1.038 507 I CB 2.441 40.442 38.000 0.002 0.000 1.238 507 I HN 0.776 nan 8.210 nan 0.000 0.420 508 A N 5.094 127.982 122.820 0.113 0.000 2.123 508 A HA 0.291 4.610 4.320 -0.001 0.000 0.214 508 A C 0.253 177.893 177.584 0.095 0.000 1.152 508 A CA 0.647 52.696 52.037 0.020 0.000 0.728 508 A CB -0.032 18.948 19.000 -0.035 0.000 0.814 508 A HN 0.931 nan 8.150 nan 0.000 0.464 509 W N -4.621 116.678 121.300 -0.001 0.000 3.079 509 W HA 0.556 5.216 4.660 -0.001 0.000 0.329 509 W C -2.443 174.149 176.519 0.121 0.000 1.181 509 W CA -1.633 55.747 57.345 0.058 0.000 1.160 509 W CB 0.049 29.522 29.460 0.023 0.000 1.423 509 W HN 0.004 nan 8.180 nan 0.000 0.566 510 F N 2.842 122.981 119.950 0.315 0.000 2.581 510 F HA 0.681 5.207 4.527 -0.001 0.000 0.311 510 F C -1.814 174.248 175.800 0.436 0.000 1.113 510 F CA -1.003 57.028 58.000 0.051 0.000 0.935 510 F CB 1.874 40.373 39.000 -0.835 0.000 1.232 510 F HN 0.345 nan 8.300 nan 0.000 0.445 511 L N 7.294 128.578 121.223 0.103 0.000 2.362 511 L HA 0.818 5.158 4.340 -0.001 0.000 0.275 511 L C -1.936 175.035 176.870 0.168 0.000 0.998 511 L CA -0.771 54.247 54.840 0.297 0.000 0.820 511 L CB 1.722 44.044 42.059 0.438 0.000 1.270 511 L HN 0.495 nan 8.230 nan 0.000 0.415 512 V N 5.144 125.299 119.914 0.401 0.000 2.459 512 V HA 0.864 4.983 4.120 -0.001 0.000 0.295 512 V C -0.512 175.802 176.094 0.367 0.000 1.029 512 V CA 0.427 62.998 62.300 0.452 0.000 0.874 512 V CB 1.784 34.043 31.823 0.728 0.000 0.985 512 V HN 1.063 nan 8.190 nan 0.000 0.438 513 T N 2.524 117.282 114.554 0.340 0.000 2.821 513 T HA 0.322 4.672 4.350 -0.001 0.000 0.306 513 T C 0.824 175.635 174.700 0.185 0.000 1.313 513 T CA 0.210 62.448 62.100 0.230 0.000 1.012 513 T CB 1.787 70.778 68.868 0.205 0.000 1.298 513 T HN 1.015 nan 8.240 nan 0.000 0.502 514 S N 1.032 116.782 115.700 0.084 0.000 2.527 514 S HA 0.341 4.811 4.470 -0.001 0.000 0.222 514 S C 1.089 175.788 174.600 0.165 0.000 0.985 514 S CA 0.283 58.525 58.200 0.070 0.000 0.921 514 S CB -0.331 62.843 63.200 -0.042 0.000 0.772 514 S HN 1.051 nan 8.310 nan 0.000 0.529 515 A N 2.828 125.673 122.820 0.042 0.000 2.484 515 A HA 0.352 4.671 4.320 -0.001 0.000 0.268 515 A C 0.505 178.183 177.584 0.158 0.000 1.114 515 A CA -0.515 51.448 52.037 -0.123 0.000 0.780 515 A CB -0.096 18.444 19.000 -0.766 0.000 1.061 515 A HN 0.462 nan 8.150 nan 0.000 0.505 516 N N 0.728 119.465 118.700 0.062 0.000 2.366 516 N HA 0.159 4.899 4.740 -0.001 0.000 0.277 516 N C -0.306 175.300 175.510 0.160 0.000 1.275 516 N CA -0.438 52.700 53.050 0.146 0.000 0.964 516 N CB 0.435 38.906 38.487 -0.027 0.000 1.167 516 N HN 0.552 nan 8.380 nan 0.000 0.568 517 L N 1.254 122.380 121.223 -0.162 0.000 2.399 517 L HA 0.165 4.504 4.340 -0.001 0.000 0.257 517 L C -0.368 176.306 176.870 -0.327 0.000 1.236 517 L CA 0.167 54.786 54.840 -0.368 0.000 1.144 517 L CB -1.123 40.185 42.059 -1.251 0.000 1.379 517 L HN 0.497 nan 8.230 nan 0.000 0.414 518 S N 0.580 116.186 115.700 -0.156 0.000 2.546 518 S HA 0.474 4.944 4.470 -0.001 0.000 0.274 518 S C 0.638 175.018 174.600 -0.367 0.000 1.121 518 S CA -0.941 57.059 58.200 -0.333 0.000 0.887 518 S CB 1.609 64.653 63.200 -0.260 0.000 1.094 518 S HN 0.401 nan 8.310 nan 0.000 0.474 519 K N 1.224 121.188 120.400 -0.727 0.000 2.147 519 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 519 K C 2.302 178.816 176.600 -0.143 0.000 1.049 519 K CA 1.448 57.395 56.287 -0.567 0.000 0.936 519 K CB -0.599 31.457 32.500 -0.740 0.000 0.722 519 K HN 0.723 nan 8.250 nan 0.000 0.446 520 A N 1.527 124.245 122.820 -0.169 0.000 1.892 520 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 520 A C 2.367 179.912 177.584 -0.064 0.000 1.188 520 A CA 2.242 54.224 52.037 -0.092 0.000 0.631 520 A CB -0.785 18.151 19.000 -0.107 0.000 0.822 520 A HN 0.364 nan 8.150 nan 0.000 0.447 521 A N -2.891 119.872 122.820 -0.095 0.000 1.984 521 A HA 0.095 4.414 4.320 -0.001 0.000 0.214 521 A C 1.869 179.361 177.584 -0.152 0.000 1.173 521 A CA 0.943 52.873 52.037 -0.178 0.000 0.673 521 A CB -0.517 18.300 19.000 -0.305 0.000 0.830 521 A HN 0.717 nan 8.150 nan 0.000 0.453 522 W N -0.940 120.455 121.300 0.159 0.000 2.762 522 W HA 0.409 5.068 4.660 -0.001 0.000 0.265 522 W C 1.048 177.853 176.519 0.477 0.000 1.263 522 W CA 1.077 58.635 57.345 0.356 0.000 1.411 522 W CB 0.482 30.281 29.460 0.564 0.000 1.065 522 W HN 0.600 nan 8.180 nan 0.000 0.609 523 G N 0.693 109.855 108.800 0.604 0.000 2.697 523 G HA2 0.315 4.275 3.960 -0.001 0.000 0.686 523 G HA3 0.315 4.275 3.960 -0.001 0.000 0.686 523 G C -1.305 174.016 174.900 0.701 0.000 1.179 523 G CA -0.743 44.672 45.100 0.525 0.000 0.765 523 G HN 0.523 nan 8.290 nan 0.000 0.649 524 A N 1.655 124.748 122.820 0.456 0.000 2.374 524 A HA 0.819 5.138 4.320 -0.001 0.000 0.305 524 A C 0.113 177.897 177.584 0.334 0.000 1.053 524 A CA -0.625 51.704 52.037 0.487 0.000 0.726 524 A CB 1.189 20.316 19.000 0.211 0.000 1.229 524 A HN 1.417 nan 8.150 nan 0.000 0.431 525 L N 2.268 123.707 121.223 0.361 0.000 2.455 525 L HA 0.229 4.568 4.340 -0.001 0.000 0.272 525 L C 0.628 177.578 176.870 0.134 0.000 1.174 525 L CA 0.575 55.537 54.840 0.203 0.000 0.869 525 L CB 0.392 42.583 42.059 0.221 0.000 1.130 525 L HN 0.788 nan 8.230 nan 0.000 0.474 526 E N 2.623 122.866 120.200 0.071 0.000 2.404 526 E HA 0.348 4.697 4.350 -0.001 0.000 0.264 526 E C -0.735 175.878 176.600 0.022 0.000 0.946 526 E CA -1.029 55.398 56.400 0.044 0.000 0.806 526 E CB 1.451 31.165 29.700 0.023 0.000 1.334 526 E HN 0.301 nan 8.360 nan 0.000 0.429 527 K N 1.764 122.173 120.400 0.014 0.000 3.257 527 K HA -0.292 4.027 4.320 -0.001 0.000 0.270 527 K C -0.503 176.103 176.600 0.009 0.000 0.984 527 K CA 0.926 57.216 56.287 0.005 0.000 0.739 527 K CB -1.767 30.728 32.500 -0.008 0.000 1.351 527 K HN 0.915 nan 8.250 nan 0.000 0.463 528 N N -0.627 118.084 118.700 0.019 0.000 2.738 528 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 528 N C 0.562 176.088 175.510 0.027 0.000 1.047 528 N CA 0.750 53.813 53.050 0.022 0.000 0.707 528 N CB -0.900 37.595 38.487 0.013 0.000 0.937 528 N HN 0.920 nan 8.380 nan 0.000 0.545 529 G N -1.244 107.579 108.800 0.039 0.000 2.148 529 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 529 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 529 G C 0.639 175.542 174.900 0.006 0.000 0.981 529 G CA 1.334 46.463 45.100 0.048 0.000 0.670 529 G HN 0.947 nan 8.290 nan 0.000 0.528 530 T N -3.704 110.840 114.554 -0.017 0.000 3.001 530 T HA 0.480 4.829 4.350 -0.001 0.000 0.251 530 T C 0.654 175.309 174.700 -0.075 0.000 1.040 530 T CA 0.969 63.042 62.100 -0.045 0.000 0.985 530 T CB 0.685 69.538 68.868 -0.024 0.000 1.011 530 T HN 0.518 nan 8.240 nan 0.000 0.509 531 Q N 0.803 120.565 119.800 -0.062 0.000 2.310 531 Q HA 0.583 4.922 4.340 -0.001 0.000 0.270 531 Q C -1.930 174.044 176.000 -0.042 0.000 1.025 531 Q CA -0.992 54.778 55.803 -0.056 0.000 0.772 531 Q CB 1.742 30.456 28.738 -0.039 0.000 1.253 531 Q HN 0.302 nan 8.270 nan 0.000 0.450 532 L N 4.671 125.870 121.223 -0.040 0.000 2.281 532 L HA 0.413 4.753 4.340 -0.001 0.000 0.285 532 L C -0.914 176.048 176.870 0.154 0.000 1.074 532 L CA 0.159 55.026 54.840 0.045 0.000 0.817 532 L CB 1.197 43.236 42.059 -0.033 0.000 1.168 532 L HN 0.701 nan 8.230 nan 0.000 0.434 533 M N 6.831 126.511 119.600 0.133 0.000 2.268 533 M HA 0.479 4.958 4.480 -0.001 0.000 0.344 533 M C -1.373 175.009 176.300 0.137 0.000 1.106 533 M CA -0.327 55.023 55.300 0.082 0.000 1.010 533 M CB 1.092 33.707 32.600 0.025 0.000 1.649 533 M HN 0.542 nan 8.290 nan 0.000 0.443 534 I N 4.933 125.575 120.570 0.121 0.000 2.533 534 I HA 0.359 4.529 4.170 -0.001 0.000 0.290 534 I C 0.734 176.849 176.117 -0.003 0.000 1.056 534 I CA -0.498 60.863 61.300 0.102 0.000 1.057 534 I CB 2.376 40.473 38.000 0.160 0.000 1.240 534 I HN 0.738 nan 8.210 nan 0.000 0.423 535 R N 1.897 122.383 120.500 -0.023 0.000 2.189 535 R HA 0.233 4.572 4.340 -0.001 0.000 0.203 535 R C 0.229 176.477 176.300 -0.087 0.000 1.012 535 R CA 0.346 56.421 56.100 -0.042 0.000 1.015 535 R CB 0.337 30.640 30.300 0.004 0.000 0.938 535 R HN 0.501 nan 8.270 nan 0.000 0.472 536 S N -0.573 115.062 115.700 -0.109 0.000 2.677 536 S HA 0.430 4.900 4.470 -0.001 0.000 0.304 536 S C -1.152 173.333 174.600 -0.192 0.000 1.108 536 S CA -0.693 57.450 58.200 -0.094 0.000 0.944 536 S CB 1.119 64.286 63.200 -0.056 0.000 1.127 536 S HN 0.021 nan 8.310 nan 0.000 0.511 537 Y N 1.541 121.799 120.300 -0.071 0.000 2.327 537 Y HA 0.470 5.019 4.550 -0.001 0.000 0.336 537 Y C 0.872 176.742 175.900 -0.050 0.000 1.035 537 Y CA -0.178 57.882 58.100 -0.067 0.000 1.165 537 Y CB 0.701 39.101 38.460 -0.101 0.000 1.181 537 Y HN 0.446 nan 8.280 nan 0.000 0.494 538 E N 2.724 122.984 120.200 0.100 0.000 2.416 538 E HA 0.629 4.978 4.350 -0.001 0.000 0.273 538 E C -1.762 174.802 176.600 -0.060 0.000 0.935 538 E CA -1.061 55.338 56.400 -0.003 0.000 0.784 538 E CB 3.262 32.882 29.700 -0.133 0.000 1.301 538 E HN 0.413 nan 8.360 nan 0.000 0.454 539 L N 0.022 121.175 121.223 -0.116 0.000 2.513 539 L HA 0.708 5.047 4.340 -0.001 0.000 0.261 539 L C -0.735 176.086 176.870 -0.082 0.000 0.945 539 L CA -0.045 54.682 54.840 -0.188 0.000 0.848 539 L CB 2.124 43.984 42.059 -0.332 0.000 1.334 539 L HN 0.659 nan 8.230 nan 0.000 0.407 540 G N 1.878 110.640 108.800 -0.062 0.000 2.708 540 G HA2 0.684 4.643 3.960 -0.001 0.000 0.289 540 G HA3 0.684 4.643 3.960 -0.001 0.000 0.289 540 G C -1.740 173.149 174.900 -0.018 0.000 1.416 540 G CA -0.127 44.991 45.100 0.030 0.000 0.829 540 G HN 1.004 nan 8.290 nan 0.000 0.480 541 V N -1.647 118.249 119.914 -0.031 0.000 2.656 541 V HA 0.829 4.948 4.120 -0.001 0.000 0.307 541 V C -0.861 175.089 176.094 -0.240 0.000 1.051 541 V CA -1.153 60.996 62.300 -0.252 0.000 0.893 541 V CB 1.405 32.814 31.823 -0.690 0.000 0.999 541 V HN 0.839 nan 8.190 nan 0.000 0.426 542 L N 5.135 126.245 121.223 -0.188 0.000 2.282 542 L HA 0.705 5.044 4.340 -0.001 0.000 0.288 542 L C -0.914 175.927 176.870 -0.049 0.000 1.033 542 L CA -0.202 54.623 54.840 -0.024 0.000 0.807 542 L CB 0.885 42.955 42.059 0.019 0.000 1.209 542 L HN 0.634 nan 8.230 nan 0.000 0.423 543 F N 6.179 126.312 119.950 0.305 0.000 2.391 543 F HA 0.486 5.012 4.527 -0.001 0.000 0.359 543 F C -0.119 175.997 175.800 0.526 0.000 1.122 543 F CA -0.328 57.919 58.000 0.410 0.000 1.120 543 F CB 0.865 40.042 39.000 0.294 0.000 1.142 543 F HN 0.241 nan 8.300 nan 0.000 0.483 544 L N 6.089 127.702 121.223 0.649 0.000 2.356 544 L HA 0.353 4.692 4.340 -0.001 0.000 0.277 544 L C -1.734 175.318 176.870 0.302 0.000 0.996 544 L CA -1.913 53.156 54.840 0.382 0.000 0.822 544 L CB 2.470 44.692 42.059 0.271 0.000 1.256 544 L HN 0.311 nan 8.230 nan 0.000 0.413 545 P HA -0.201 nan 4.420 nan 0.000 0.216 545 P C 1.579 178.913 177.300 0.057 0.000 1.150 545 P CA 1.311 64.225 63.100 -0.310 0.000 0.843 545 P CB 0.234 31.590 31.700 -0.573 0.000 0.787 546 S N -0.569 115.168 115.700 0.061 0.000 2.440 546 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 546 S C 1.974 176.658 174.600 0.140 0.000 1.010 546 S CA 1.205 59.463 58.200 0.096 0.000 0.972 546 S CB -1.325 61.933 63.200 0.097 0.000 0.774 546 S HN 0.144 nan 8.310 nan 0.000 0.501 547 A N 0.987 123.933 122.820 0.209 0.000 2.167 547 A HA 0.413 4.732 4.320 -0.001 0.000 0.214 547 A C 1.856 179.538 177.584 0.163 0.000 1.151 547 A CA 0.577 52.717 52.037 0.171 0.000 0.735 547 A CB -0.401 18.709 19.000 0.182 0.000 0.802 547 A HN 0.600 nan 8.150 nan 0.000 0.467 548 L N -1.668 119.688 121.223 0.221 0.000 2.857 548 L HA 0.327 4.666 4.340 -0.001 0.000 0.249 548 L C 1.291 178.242 176.870 0.135 0.000 1.172 548 L CA 0.354 55.303 54.840 0.182 0.000 0.980 548 L CB 0.020 42.234 42.059 0.258 0.000 1.299 548 L HN 0.453 nan 8.230 nan 0.000 0.535 549 G N 1.135 110.003 108.800 0.113 0.000 2.147 549 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 549 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 549 G C -0.086 174.859 174.900 0.075 0.000 1.005 549 G CA 0.169 45.317 45.100 0.080 0.000 0.713 549 G HN 0.261 nan 8.290 nan 0.000 0.515 550 L N -1.079 120.195 121.223 0.085 0.000 2.286 550 L HA 0.615 4.954 4.340 -0.001 0.000 0.265 550 L C 0.742 177.608 176.870 -0.007 0.000 1.012 550 L CA -1.125 53.750 54.840 0.059 0.000 0.818 550 L CB 1.095 43.224 42.059 0.115 0.000 1.337 550 L HN -0.076 nan 8.230 nan 0.000 0.438 551 D N -0.615 119.773 120.400 -0.021 0.000 2.388 551 D HA 0.067 4.706 4.640 -0.001 0.000 0.208 551 D C 0.154 176.393 176.300 -0.102 0.000 1.035 551 D CA 0.649 54.617 54.000 -0.055 0.000 0.875 551 D CB 0.998 41.782 40.800 -0.028 0.000 0.984 551 D HN 0.565 nan 8.370 nan 0.000 0.508 552 S N -0.703 114.938 115.700 -0.099 0.000 2.588 552 S HA 0.511 4.980 4.470 -0.001 0.000 0.269 552 S C -1.083 173.457 174.600 -0.100 0.000 1.157 552 S CA -0.946 57.174 58.200 -0.135 0.000 0.824 552 S CB 1.074 64.321 63.200 0.078 0.000 1.126 552 S HN -0.046 nan 8.310 nan 0.000 0.464 553 F N 1.478 121.503 119.950 0.124 0.000 2.421 553 F HA 0.532 5.058 4.527 -0.001 0.000 0.337 553 F C 0.745 176.588 175.800 0.071 0.000 1.105 553 F CA -0.950 57.121 58.000 0.119 0.000 1.049 553 F CB 1.442 40.487 39.000 0.074 0.000 1.139 553 F HN 0.611 nan 8.300 nan 0.000 0.479 554 K N 2.535 123.095 120.400 0.267 0.000 2.298 554 K HA 0.330 4.650 4.320 -0.001 0.000 0.280 554 K C -0.789 175.869 176.600 0.096 0.000 1.032 554 K CA -0.415 55.951 56.287 0.132 0.000 0.958 554 K CB 1.011 33.568 32.500 0.095 0.000 0.978 554 K HN 0.486 nan 8.250 nan 0.000 0.472 555 V N 5.083 125.020 119.914 0.038 0.000 2.572 555 V HA 0.024 4.143 4.120 -0.001 0.000 0.291 555 V C 0.554 176.621 176.094 -0.045 0.000 1.039 555 V CA -0.087 62.209 62.300 -0.008 0.000 1.055 555 V CB 0.968 32.779 31.823 -0.020 0.000 0.969 555 V HN 0.719 nan 8.190 nan 0.000 0.482 556 K N 4.279 124.616 120.400 -0.104 0.000 2.310 556 K HA 0.285 4.605 4.320 -0.001 0.000 0.290 556 K C 1.172 177.708 176.600 -0.107 0.000 1.077 556 K CA 0.288 56.497 56.287 -0.130 0.000 0.922 556 K CB 1.170 33.529 32.500 -0.234 0.000 1.057 556 K HN 0.873 nan 8.250 nan 0.000 0.479 557 Q N 2.647 122.406 119.800 -0.068 0.000 2.291 557 Q HA -0.080 4.259 4.340 -0.001 0.000 0.205 557 Q C 0.839 176.821 176.000 -0.029 0.000 0.970 557 Q CA 2.010 57.784 55.803 -0.048 0.000 0.876 557 Q CB -0.451 28.267 28.738 -0.033 0.000 0.935 557 Q HN 0.660 nan 8.270 nan 0.000 0.455 558 K N -0.507 119.877 120.400 -0.026 0.000 2.579 558 K HA 0.617 4.937 4.320 -0.001 0.000 0.250 558 K C 0.054 176.655 176.600 0.002 0.000 0.952 558 K CA -0.305 55.998 56.287 0.028 0.000 0.857 558 K CB 0.249 32.783 32.500 0.056 0.000 1.123 558 K HN 0.332 nan 8.250 nan 0.000 0.433 559 F N 1.564 121.419 119.950 -0.159 0.000 2.115 559 F HA 0.016 4.542 4.527 -0.001 0.000 0.300 559 F C 0.416 175.952 175.800 -0.440 0.000 1.092 559 F CA 1.733 59.509 58.000 -0.373 0.000 1.245 559 F CB -0.100 38.574 39.000 -0.544 0.000 0.995 559 F HN 0.596 nan 8.300 nan 0.000 0.481 569 T N -1.901 112.785 114.554 0.220 0.000 2.779 569 T HA 0.663 5.012 4.350 -0.001 0.000 0.280 569 T C -0.517 174.177 174.700 -0.009 0.000 0.987 569 T CA -0.612 61.564 62.100 0.127 0.000 0.966 569 T CB 0.701 69.586 68.868 0.028 0.000 0.933 569 T HN 0.628 nan 8.240 nan 0.000 0.442 570 F N 6.855 126.581 119.950 -0.373 0.000 2.438 570 F HA 0.405 4.931 4.527 -0.001 0.000 0.356 570 F C -1.795 173.601 175.800 -0.673 0.000 1.099 570 F CA -2.385 55.073 58.000 -0.903 0.000 1.185 570 F CB 1.295 39.610 39.000 -1.142 0.000 1.115 570 F HN 0.430 nan 8.300 nan 0.000 0.526 571 P HA 0.018 nan 4.420 nan 0.000 0.256 571 P C -0.569 176.410 177.300 -0.534 0.000 1.688 571 P CA 0.144 62.705 63.100 -0.899 0.000 1.162 571 P CB 0.208 31.151 31.700 -1.261 0.000 1.870 572 V N 6.895 126.628 119.914 -0.302 0.000 2.485 572 V HA 0.017 4.137 4.120 -0.001 0.000 0.287 572 V C -0.763 175.274 176.094 -0.095 0.000 1.022 572 V CA -0.671 61.471 62.300 -0.265 0.000 1.067 572 V CB 0.621 32.288 31.823 -0.261 0.000 0.967 572 V HN 0.375 nan 8.190 nan 0.000 0.479 573 P HA 0.015 nan 4.420 nan 0.000 0.233 573 P C -0.320 176.883 177.300 -0.162 0.000 1.167 573 P CA 0.889 63.925 63.100 -0.107 0.000 0.770 573 P CB 0.039 31.786 31.700 0.079 0.000 0.837 574 Y N -2.564 117.675 120.300 -0.102 0.000 2.665 574 Y HA 0.667 5.216 4.550 -0.001 0.000 0.336 574 Y C -0.225 175.513 175.900 -0.269 0.000 1.085 574 Y CA -1.860 56.031 58.100 -0.348 0.000 1.096 574 Y CB 0.112 38.207 38.460 -0.609 0.000 1.301 574 Y HN -0.373 nan 8.280 nan 0.000 0.493 575 D N 1.474 121.808 120.400 -0.110 0.000 2.313 575 D HA 0.445 5.084 4.640 -0.001 0.000 0.247 575 D C -0.656 175.567 176.300 -0.129 0.000 1.094 575 D CA 0.059 53.975 54.000 -0.140 0.000 0.925 575 D CB 1.654 42.349 40.800 -0.177 0.000 1.188 575 D HN 0.502 nan 8.370 nan 0.000 0.430 576 L N 1.692 122.795 121.223 -0.201 0.000 2.370 576 L HA 0.426 4.765 4.340 -0.001 0.000 0.266 576 L C -2.132 174.502 176.870 -0.392 0.000 1.002 576 L CA -1.792 52.827 54.840 -0.368 0.000 0.818 576 L CB 1.818 43.707 42.059 -0.284 0.000 1.325 576 L HN 0.196 nan 8.230 nan 0.000 0.418 577 P HA 0.391 nan 4.420 nan 0.000 0.276 577 P C -2.713 174.212 177.300 -0.625 0.000 1.252 577 P CA -1.546 60.858 63.100 -1.160 0.000 0.802 577 P CB -0.256 30.730 31.700 -1.190 0.000 1.035 578 P HA 0.203 nan 4.420 nan 0.000 0.272 578 P C -0.438 176.878 177.300 0.027 0.000 1.223 578 P CA -0.048 62.898 63.100 -0.256 0.000 0.784 578 P CB 0.484 31.997 31.700 -0.312 0.000 0.923 579 E N 1.918 122.208 120.200 0.150 0.000 2.134 579 E HA 0.263 4.612 4.350 -0.001 0.000 0.278 579 E C -0.614 176.207 176.600 0.368 0.000 0.959 579 E CA -0.934 55.602 56.400 0.226 0.000 0.783 579 E CB 0.542 30.296 29.700 0.089 0.000 1.095 579 E HN 0.268 nan 8.360 nan 0.000 0.399 580 L N 5.090 126.496 121.223 0.305 0.000 2.483 580 L HA 0.068 4.407 4.340 -0.001 0.000 0.275 580 L C -0.682 176.265 176.870 0.128 0.000 1.220 580 L CA 0.011 54.795 54.840 -0.092 0.000 0.833 580 L CB 0.180 42.169 42.059 -0.118 0.000 1.102 580 L HN 0.496 nan 8.230 nan 0.000 0.490 581 Y N 2.785 123.037 120.300 -0.080 0.000 2.702 581 Y HA 0.238 4.787 4.550 -0.001 0.000 0.336 581 Y C 1.129 177.033 175.900 0.006 0.000 1.235 581 Y CA 0.027 58.134 58.100 0.012 0.000 1.492 581 Y CB -0.105 38.390 38.460 0.058 0.000 1.308 581 Y HN 0.750 nan 8.280 nan 0.000 0.589 582 G N 0.921 109.794 108.800 0.122 0.000 2.684 582 G HA2 0.238 4.197 3.960 -0.001 0.000 0.255 582 G HA3 0.238 4.197 3.960 -0.001 0.000 0.255 582 G C 0.817 175.767 174.900 0.084 0.000 1.219 582 G CA 0.018 45.162 45.100 0.073 0.000 0.901 582 G HN 0.719 nan 8.290 nan 0.000 0.548 583 S N -1.119 114.616 115.700 0.059 0.000 2.481 583 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 583 S C 1.687 176.321 174.600 0.056 0.000 0.996 583 S CA 1.264 59.499 58.200 0.059 0.000 0.942 583 S CB -0.138 63.087 63.200 0.042 0.000 0.768 583 S HN 0.746 nan 8.310 nan 0.000 0.520 584 K N 0.323 120.749 120.400 0.043 0.000 2.367 584 K HA 0.248 4.567 4.320 -0.001 0.000 0.194 584 K C -0.454 176.163 176.600 0.029 0.000 1.027 584 K CA -0.216 56.093 56.287 0.037 0.000 1.075 584 K CB -0.020 32.496 32.500 0.027 0.000 0.845 584 K HN 0.167 nan 8.250 nan 0.000 0.529 585 D N 2.306 122.714 120.400 0.013 0.000 2.341 585 D HA 0.178 4.817 4.640 -0.001 0.000 0.245 585 D C -0.383 175.933 176.300 0.026 0.000 1.106 585 D CA 0.129 54.084 54.000 -0.074 0.000 0.905 585 D CB 1.116 41.765 40.800 -0.251 0.000 1.202 585 D HN 0.094 nan 8.370 nan 0.000 0.426 586 R N 1.410 121.906 120.500 -0.006 0.000 2.795 586 R HA 0.409 4.749 4.340 -0.001 0.000 0.275 586 R C -2.432 174.006 176.300 0.230 0.000 0.981 586 R CA -1.690 54.495 56.100 0.141 0.000 0.917 586 R CB 2.159 32.525 30.300 0.110 0.000 1.202 586 R HN 0.230 nan 8.270 nan 0.000 0.469 587 P HA -0.134 nan 4.420 nan 0.000 0.268 587 P C -0.523 177.068 177.300 0.484 0.000 1.205 587 P CA -0.079 63.426 63.100 0.675 0.000 0.771 587 P CB 0.629 32.618 31.700 0.480 0.000 0.858 588 W N 5.570 127.116 121.300 0.410 0.000 2.322 588 W HA 0.181 4.841 4.660 -0.001 0.000 0.328 588 W C -1.402 175.365 176.519 0.413 0.000 1.395 588 W CA 0.246 57.731 57.345 0.233 0.000 1.267 588 W CB 0.012 29.482 29.460 0.017 0.000 1.259 588 W HN 0.259 nan 8.180 nan 0.000 0.560 589 I N 9.448 129.690 120.570 -0.546 0.000 2.447 589 I HA 0.079 4.248 4.170 -0.001 0.000 0.287 589 I C 0.680 176.502 176.117 -0.492 0.000 1.023 589 I CA -0.794 60.311 61.300 -0.326 0.000 1.083 589 I CB 1.381 39.260 38.000 -0.202 0.000 1.245 589 I HN 0.609 nan 8.210 nan 0.000 0.434 590 W N 6.551 127.684 121.300 -0.278 0.000 2.584 590 W HA 0.016 4.675 4.660 -0.001 0.000 0.264 590 W C 0.739 177.416 176.519 0.265 0.000 1.264 590 W CA 0.706 58.099 57.345 0.081 0.000 1.306 590 W CB -0.965 28.809 29.460 0.523 0.000 1.110 590 W HN 0.602 nan 8.180 nan 0.000 0.606 591 N N 1.889 120.704 118.700 0.192 0.000 2.321 591 N HA 0.137 4.876 4.740 -0.001 0.000 0.242 591 N C -0.001 175.447 175.510 -0.104 0.000 1.141 591 N CA -0.099 52.901 53.050 -0.082 0.000 0.864 591 N CB -0.913 37.472 38.487 -0.170 0.000 1.100 591 N HN 0.454 nan 8.380 nan 0.000 0.510 592 I N -3.965 116.515 120.570 -0.149 0.000 2.846 592 I HA 0.748 4.918 4.170 -0.001 0.000 0.307 592 I C -2.900 172.933 176.117 -0.472 0.000 1.053 592 I CA -2.753 58.366 61.300 -0.302 0.000 1.050 592 I CB 2.466 40.263 38.000 -0.339 0.000 1.239 592 I HN -0.307 nan 8.210 nan 0.000 0.439 593 P HA 0.315 nan 4.420 nan 0.000 0.282 593 P C -1.779 175.121 177.300 -0.667 0.000 1.249 593 P CA -0.080 62.776 63.100 -0.406 0.000 0.806 593 P CB 0.337 31.887 31.700 -0.249 0.000 0.984 594 Y N 0.606 120.904 120.300 -0.004 0.000 2.363 594 Y HA 0.327 4.877 4.550 -0.001 0.000 0.325 594 Y C 0.884 176.778 175.900 -0.009 0.000 0.984 594 Y CA -0.645 57.427 58.100 -0.047 0.000 1.248 594 Y CB 1.548 39.902 38.460 -0.176 0.000 1.116 594 Y HN 0.142 nan 8.280 nan 0.000 0.470 595 V N -1.351 118.645 119.914 0.137 0.000 3.252 595 V HA 0.346 4.465 4.120 -0.001 0.000 0.320 595 V C 0.904 177.082 176.094 0.141 0.000 1.459 595 V CA -0.274 62.102 62.300 0.126 0.000 1.095 595 V CB 0.513 32.367 31.823 0.052 0.000 0.997 595 V HN 0.378 nan 8.190 nan 0.000 0.469 596 K N 2.196 122.701 120.400 0.174 0.000 2.137 596 K HA 0.548 4.867 4.320 -0.001 0.000 0.202 596 K C 0.824 177.515 176.600 0.151 0.000 1.052 596 K CA 1.302 57.675 56.287 0.143 0.000 0.961 596 K CB 0.329 32.913 32.500 0.139 0.000 0.741 596 K HN 0.758 nan 8.250 nan 0.000 0.452 597 A N 1.725 124.673 122.820 0.213 0.000 2.547 597 A HA 0.547 4.866 4.320 -0.001 0.000 0.297 597 A C -2.815 174.924 177.584 0.258 0.000 1.056 597 A CA -1.310 50.837 52.037 0.183 0.000 0.688 597 A CB 1.799 20.880 19.000 0.135 0.000 1.282 597 A HN -0.141 nan 8.150 nan 0.000 0.400 598 P HA 0.415 nan 4.420 nan 0.000 0.278 598 P C -1.113 176.188 177.300 0.001 0.000 1.258 598 P CA -0.068 63.144 63.100 0.185 0.000 0.811 598 P CB 1.033 32.811 31.700 0.130 0.000 1.063 599 D N -1.193 119.146 120.400 -0.101 0.000 2.506 599 D HA 0.051 4.690 4.640 -0.001 0.000 0.272 599 D C 1.031 177.275 176.300 -0.093 0.000 1.214 599 D CA -0.300 53.513 54.000 -0.312 0.000 1.067 599 D CB -0.832 39.610 40.800 -0.596 0.000 1.117 599 D HN 0.359 nan 8.370 nan 0.000 0.578 600 T N -3.575 110.929 114.554 -0.084 0.000 3.025 600 T HA -0.162 4.187 4.350 -0.001 0.000 0.270 600 T C 1.065 175.685 174.700 -0.134 0.000 1.126 600 T CA 1.029 63.078 62.100 -0.086 0.000 1.105 600 T CB -0.588 68.215 68.868 -0.109 0.000 0.884 600 T HN 0.498 nan 8.240 nan 0.000 0.522 601 H N 0.336 119.388 119.070 -0.029 0.000 2.586 601 H HA 0.370 4.925 4.556 -0.001 0.000 0.273 601 H C 1.884 177.233 175.328 0.035 0.000 0.997 601 H CA 0.107 56.163 56.048 0.013 0.000 1.177 601 H CB 0.471 30.254 29.762 0.035 0.000 1.471 601 H HN 0.576 nan 8.280 nan 0.000 0.538 602 G N 1.623 110.494 108.800 0.118 0.000 2.141 602 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.242 602 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.242 602 G C -0.064 174.925 174.900 0.148 0.000 0.982 602 G CA -0.144 45.019 45.100 0.105 0.000 0.662 602 G HN 0.282 nan 8.290 nan 0.000 0.527 603 N N -0.037 118.784 118.700 0.202 0.000 2.477 603 N HA 0.783 5.522 4.740 -0.001 0.000 0.284 603 N C 0.686 176.447 175.510 0.419 0.000 1.182 603 N CA -0.282 52.929 53.050 0.268 0.000 0.949 603 N CB 0.845 39.503 38.487 0.284 0.000 1.204 603 N HN 0.160 nan 8.380 nan 0.000 0.526 604 M N -0.323 119.517 119.600 0.401 0.000 2.872 604 M HA 0.414 4.894 4.480 -0.001 0.000 0.290 604 M C -0.627 175.896 176.300 0.371 0.000 1.180 604 M CA -0.607 54.959 55.300 0.444 0.000 0.839 604 M CB 1.973 34.720 32.600 0.244 0.000 1.667 604 M HN 0.483 nan 8.290 nan 0.000 0.512 605 W N 1.530 122.761 121.300 -0.116 0.000 2.587 605 W HA 0.625 5.284 4.660 -0.001 0.000 0.324 605 W C -2.396 174.064 176.519 -0.099 0.000 1.008 605 W CA -0.495 56.776 57.345 -0.123 0.000 1.265 605 W CB 1.311 30.593 29.460 -0.298 0.000 1.328 605 W HN 0.287 nan 8.180 nan 0.000 0.432 606 V N 7.879 127.498 119.914 -0.492 0.000 2.385 606 V HA 0.231 4.351 4.120 -0.001 0.000 0.277 606 V C -1.561 174.181 176.094 -0.587 0.000 1.012 606 V CA -1.034 61.004 62.300 -0.437 0.000 0.832 606 V CB 0.990 32.671 31.823 -0.237 0.000 1.028 606 V HN 0.474 nan 8.190 nan 0.000 0.436 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 62.770 63.100 -0.550 0.000 0.800 607 P CB 0.000 31.429 31.700 -0.452 0.000 0.726