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 1rfi_1_A DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMXXXXS WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFXX DATA SEQUENCE XXXXXXATFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.404 175.510 -0.176 0.000 1.280 162 N CA 0.000 52.965 53.050 -0.143 0.000 0.885 162 N CB 0.000 38.422 38.487 -0.109 0.000 1.341 163 P HA 0.137 nan 4.420 nan 0.000 0.231 163 P C 0.903 178.052 177.300 -0.252 0.000 1.168 163 P CA 0.536 63.422 63.100 -0.357 0.000 0.779 163 P CB 0.153 31.509 31.700 -0.573 0.000 0.844 164 F N 0.202 120.158 119.950 0.009 0.000 2.219 164 F HA 0.091 4.617 4.527 -0.002 0.000 0.294 164 F C 1.348 177.336 175.800 0.314 0.000 1.086 164 F CA 0.439 58.490 58.000 0.085 0.000 1.330 164 F CB -1.069 37.693 39.000 -0.396 0.000 1.047 164 F HN -0.181 nan 8.300 nan 0.000 0.495 165 Q N -0.455 119.465 119.800 0.200 0.000 2.457 165 Q HA -0.266 4.073 4.340 -0.002 0.000 0.283 165 Q C -0.512 175.630 176.000 0.238 0.000 1.234 165 Q CA 0.682 56.559 55.803 0.122 0.000 0.877 165 Q CB -2.471 26.375 28.738 0.181 0.000 1.250 165 Q HN 0.504 nan 8.270 nan 0.000 0.481 166 F N 0.696 120.571 119.950 -0.125 0.000 2.404 166 F HA 0.498 5.023 4.527 -0.002 0.000 0.354 166 F C -0.410 175.214 175.800 -0.292 0.000 1.122 166 F CA -0.730 57.283 58.000 0.022 0.000 1.080 166 F CB 0.674 39.587 39.000 -0.146 0.000 1.131 166 F HN -0.037 nan 8.300 nan 0.000 0.471 167 Y N 5.368 125.442 120.300 -0.375 0.000 2.536 167 Y HA 0.557 5.106 4.550 -0.002 0.000 0.347 167 Y C -0.600 175.059 175.900 -0.403 0.000 1.000 167 Y CA -1.161 56.774 58.100 -0.275 0.000 1.051 167 Y CB 1.570 39.998 38.460 -0.053 0.000 1.259 167 Y HN 0.379 nan 8.280 nan 0.000 0.468 168 L N 1.691 122.883 121.223 -0.051 0.000 2.379 168 L HA 0.501 4.840 4.340 -0.002 0.000 0.269 168 L C 0.369 177.250 176.870 0.019 0.000 1.084 168 L CA -0.986 53.802 54.840 -0.087 0.000 0.802 168 L CB 1.367 43.319 42.059 -0.177 0.000 1.175 168 L HN 0.749 nan 8.230 nan 0.000 0.448 169 T N -0.874 113.672 114.554 -0.014 0.000 2.898 169 T HA 0.178 4.527 4.350 -0.002 0.000 0.301 169 T C 0.227 174.980 174.700 0.088 0.000 1.049 169 T CA -0.760 61.369 62.100 0.048 0.000 1.095 169 T CB 0.926 69.762 68.868 -0.054 0.000 0.976 169 T HN 0.582 nan 8.240 nan 0.000 0.539 170 R N 0.969 121.574 120.500 0.175 0.000 2.585 170 R HA 0.288 4.627 4.340 -0.002 0.000 0.275 170 R C -1.113 175.261 176.300 0.123 0.000 1.018 170 R CA -0.214 55.983 56.100 0.162 0.000 1.072 170 R CB 0.045 30.474 30.300 0.215 0.000 0.953 170 R HN 0.573 nan 8.270 nan 0.000 0.419 171 V N 3.906 123.857 119.914 0.062 0.000 2.409 171 V HA 0.176 4.295 4.120 -0.002 0.000 0.291 171 V C -0.247 175.834 176.094 -0.022 0.000 1.020 171 V CA -0.634 61.664 62.300 -0.003 0.000 0.848 171 V CB 1.858 33.662 31.823 -0.032 0.000 0.990 171 V HN 0.845 nan 8.190 nan 0.000 0.430 172 S N 3.214 118.853 115.700 -0.101 0.000 2.531 172 S HA 0.503 4.972 4.470 -0.002 0.000 0.279 172 S C 1.112 175.651 174.600 -0.102 0.000 1.305 172 S CA 0.614 58.760 58.200 -0.091 0.000 1.058 172 S CB 0.955 64.078 63.200 -0.129 0.000 0.899 172 S HN 1.557 nan 8.310 nan 0.000 0.493 173 G N 0.969 109.756 108.800 -0.021 0.000 2.144 173 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 173 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 173 G C 0.018 174.921 174.900 0.006 0.000 0.988 173 G CA -0.030 45.065 45.100 -0.008 0.000 0.659 173 G HN 1.296 nan 8.290 nan 0.000 0.522 174 V N -3.338 116.594 119.914 0.029 0.000 3.103 174 V HA 0.823 4.942 4.120 -0.002 0.000 0.318 174 V C 0.592 176.761 176.094 0.125 0.000 1.114 174 V CA -1.705 60.644 62.300 0.082 0.000 1.020 174 V CB 1.479 33.350 31.823 0.081 0.000 1.085 174 V HN 0.232 nan 8.190 nan 0.000 0.446 175 K N 2.331 122.849 120.400 0.197 0.000 2.448 175 K HA 0.208 4.527 4.320 -0.002 0.000 0.278 175 K C -1.629 175.005 176.600 0.057 0.000 1.009 175 K CA -0.863 55.486 56.287 0.102 0.000 0.995 175 K CB 0.754 33.285 32.500 0.051 0.000 0.917 175 K HN 0.572 nan 8.250 nan 0.000 0.481 176 P HA -0.260 nan 4.420 nan 0.000 0.218 176 P C 0.782 178.066 177.300 -0.028 0.000 1.146 176 P CA 1.564 64.667 63.100 0.005 0.000 0.813 176 P CB 0.080 31.777 31.700 -0.006 0.000 0.778 177 K N -1.075 119.251 120.400 -0.123 0.000 2.209 177 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 177 K C 1.540 178.031 176.600 -0.182 0.000 1.048 177 K CA 1.366 57.532 56.287 -0.202 0.000 0.940 177 K CB -1.035 31.262 32.500 -0.339 0.000 0.729 177 K HN 0.092 nan 8.250 nan 0.000 0.451 178 Y N 1.076 121.389 120.300 0.022 0.000 2.546 178 Y HA 0.096 4.644 4.550 -0.002 0.000 0.287 178 Y C 1.186 177.105 175.900 0.031 0.000 1.158 178 Y CA 0.217 58.331 58.100 0.023 0.000 1.307 178 Y CB 0.025 38.485 38.460 0.000 0.000 1.036 178 Y HN 0.197 nan 8.280 nan 0.000 0.532 179 N N -1.149 117.640 118.700 0.149 0.000 2.205 179 N HA -0.027 4.712 4.740 -0.002 0.000 0.201 179 N C 1.774 177.344 175.510 0.100 0.000 1.128 179 N CA 0.748 53.868 53.050 0.117 0.000 0.867 179 N CB 0.067 38.610 38.487 0.092 0.000 0.996 179 N HN 0.295 nan 8.380 nan 0.000 0.503 180 S N -0.330 115.419 115.700 0.082 0.000 2.353 180 S HA -0.097 4.371 4.470 -0.002 0.000 0.222 180 S C 1.786 176.445 174.600 0.098 0.000 1.035 180 S CA 1.364 59.603 58.200 0.065 0.000 1.025 180 S CB -0.881 62.338 63.200 0.032 0.000 0.902 180 S HN 0.232 nan 8.310 nan 0.000 0.440 181 G N 1.027 109.909 108.800 0.137 0.000 3.383 181 G HA2 0.594 4.553 3.960 -0.002 0.000 0.251 181 G HA3 0.594 4.553 3.960 -0.002 0.000 0.251 181 G C 0.068 175.121 174.900 0.256 0.000 1.203 181 G CA 0.106 45.318 45.100 0.187 0.000 0.852 181 G HN 0.821 nan 8.290 nan 0.000 0.531 182 A N 0.020 122.954 122.820 0.190 0.000 2.311 182 A HA 0.865 5.184 4.320 -0.002 0.000 0.334 182 A C -0.666 177.000 177.584 0.136 0.000 1.139 182 A CA -0.563 51.579 52.037 0.176 0.000 0.830 182 A CB 1.209 20.288 19.000 0.133 0.000 1.234 182 A HN 0.233 nan 8.150 nan 0.000 0.483 183 L N 1.054 122.348 121.223 0.119 0.000 2.365 183 L HA 0.430 4.769 4.340 -0.002 0.000 0.273 183 L C -0.350 176.630 176.870 0.183 0.000 1.000 183 L CA -0.673 54.213 54.840 0.076 0.000 0.819 183 L CB 1.951 43.973 42.059 -0.062 0.000 1.284 183 L HN 0.940 nan 8.230 nan 0.000 0.418 184 H N 1.383 120.493 119.070 0.066 0.000 2.496 184 H HA 0.279 4.834 4.556 -0.002 0.000 0.342 184 H C 0.788 176.073 175.328 -0.071 0.000 1.170 184 H CA -0.204 55.910 56.048 0.108 0.000 1.274 184 H CB 1.671 31.461 29.762 0.046 0.000 1.538 184 H HN 0.638 nan 8.280 nan 0.000 0.542 185 I N 2.452 122.546 120.570 -0.793 0.000 2.248 185 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 185 I C 1.628 177.396 176.117 -0.581 0.000 1.107 185 I CA 1.543 62.277 61.300 -0.944 0.000 1.373 185 I CB -0.097 36.856 38.000 -1.745 0.000 1.055 185 I HN 0.672 nan 8.210 nan 0.000 0.418 186 K N 0.574 120.795 120.400 -0.298 0.000 2.103 186 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 186 K C 1.711 178.203 176.600 -0.180 0.000 1.048 186 K CA 1.894 58.080 56.287 -0.169 0.000 0.930 186 K CB -0.199 32.309 32.500 0.013 0.000 0.716 186 K HN 0.490 nan 8.250 nan 0.000 0.444 187 D N 0.774 121.088 120.400 -0.143 0.000 2.097 187 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 187 D C 1.920 177.889 176.300 -0.551 0.000 0.989 187 D CA 1.130 55.019 54.000 -0.185 0.000 0.827 187 D CB -0.159 40.591 40.800 -0.083 0.000 0.966 187 D HN 0.207 nan 8.370 nan 0.000 0.456 188 I N 0.748 120.917 120.570 -0.670 0.000 2.335 188 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 188 I C 2.160 177.827 176.117 -0.750 0.000 1.129 188 I CA 0.805 61.515 61.300 -0.984 0.000 1.402 188 I CB -0.046 37.603 38.000 -0.585 0.000 1.069 188 I HN -0.048 nan 8.210 nan 0.000 0.424 189 L N -0.150 120.785 121.223 -0.480 0.000 2.607 189 L HA 0.102 4.441 4.340 -0.002 0.000 0.228 189 L C 1.387 178.233 176.870 -0.040 0.000 1.123 189 L CA -0.260 54.404 54.840 -0.293 0.000 0.890 189 L CB -0.124 41.626 42.059 -0.515 0.000 1.103 189 L HN 0.209 nan 8.230 nan 0.000 0.468 190 S N 0.650 116.304 115.700 -0.078 0.000 2.576 190 S HA 0.092 4.561 4.470 -0.002 0.000 0.272 190 S C -1.457 173.279 174.600 0.227 0.000 1.352 190 S CA -0.892 57.347 58.200 0.065 0.000 1.021 190 S CB 0.937 64.168 63.200 0.052 0.000 0.887 190 S HN -0.068 nan 8.310 nan 0.000 0.542 191 P HA 0.018 nan 4.420 nan 0.000 0.222 191 P C 1.227 178.610 177.300 0.138 0.000 1.147 191 P CA 0.796 64.054 63.100 0.262 0.000 0.790 191 P CB -0.048 31.696 31.700 0.073 0.000 0.780 192 L N -2.818 118.475 121.223 0.117 0.000 2.275 192 L HA -0.099 4.240 4.340 -0.002 0.000 0.215 192 L C 1.732 178.570 176.870 -0.054 0.000 1.119 192 L CA 1.128 55.987 54.840 0.032 0.000 0.790 192 L CB -0.627 41.452 42.059 0.033 0.000 0.919 192 L HN -0.044 nan 8.230 nan 0.000 0.443 193 F N -0.327 119.534 119.950 -0.148 0.000 2.743 193 F HA 0.284 4.810 4.527 -0.002 0.000 0.297 193 F C 1.294 176.734 175.800 -0.600 0.000 1.131 193 F CA 0.389 58.239 58.000 -0.251 0.000 1.426 193 F CB 0.386 39.297 39.000 -0.147 0.000 1.116 193 F HN 0.033 nan 8.300 nan 0.000 0.583 194 G N -0.933 107.609 108.800 -0.430 0.000 2.353 194 G HA2 0.166 4.124 3.960 -0.002 0.000 0.308 194 G HA3 0.166 4.124 3.960 -0.002 0.000 0.308 194 G C -1.173 173.541 174.900 -0.311 0.000 1.418 194 G CA -1.125 43.494 45.100 -0.802 0.000 0.966 194 G HN -0.234 nan 8.290 nan 0.000 0.638 195 T N 1.432 115.911 114.554 -0.125 0.000 2.811 195 T HA 0.446 4.795 4.350 -0.002 0.000 0.309 195 T C 0.333 175.001 174.700 -0.054 0.000 1.005 195 T CA -0.197 61.919 62.100 0.027 0.000 0.955 195 T CB 0.979 69.904 68.868 0.095 0.000 0.970 195 T HN 0.653 nan 8.240 nan 0.000 0.496 196 L N 5.005 125.857 121.223 -0.618 0.000 2.410 196 L HA 0.230 4.568 4.340 -0.002 0.000 0.273 196 L C 0.847 177.541 176.870 -0.293 0.000 1.152 196 L CA 0.614 55.175 54.840 -0.465 0.000 0.855 196 L CB 0.702 42.258 42.059 -0.838 0.000 1.129 196 L HN 0.467 nan 8.230 nan 0.000 0.463 197 V N 2.606 122.462 119.914 -0.097 0.000 3.307 197 V HA 0.339 4.458 4.120 -0.002 0.000 0.244 197 V C 0.531 176.620 176.094 -0.009 0.000 1.196 197 V CA 0.821 63.099 62.300 -0.035 0.000 1.132 197 V CB 0.680 32.503 31.823 0.000 0.000 0.875 197 V HN 0.833 nan 8.190 nan 0.000 0.468 198 S N -0.880 114.838 115.700 0.030 0.000 2.578 198 S HA 0.608 5.077 4.470 -0.002 0.000 0.272 198 S C -1.252 173.512 174.600 0.273 0.000 1.145 198 S CA 0.184 58.466 58.200 0.136 0.000 0.835 198 S CB 1.968 65.236 63.200 0.113 0.000 1.104 198 S HN 0.583 nan 8.310 nan 0.000 0.458 199 S N 1.236 117.128 115.700 0.320 0.000 2.570 199 S HA 0.888 5.357 4.470 -0.002 0.000 0.270 199 S C -1.055 173.564 174.600 0.031 0.000 1.149 199 S CA -0.404 57.904 58.200 0.179 0.000 0.837 199 S CB 1.381 64.677 63.200 0.160 0.000 1.124 199 S HN 1.551 nan 8.310 nan 0.000 0.465 200 A N 1.676 124.283 122.820 -0.354 0.000 2.343 200 A HA 0.797 5.116 4.320 -0.002 0.000 0.316 200 A C -0.888 176.652 177.584 -0.074 0.000 1.104 200 A CA -0.673 51.139 52.037 -0.375 0.000 0.768 200 A CB 1.403 19.842 19.000 -0.935 0.000 1.213 200 A HN 0.677 nan 8.150 nan 0.000 0.456 201 Q N 1.962 121.774 119.800 0.021 0.000 2.363 201 Q HA 0.386 4.725 4.340 -0.002 0.000 0.265 201 Q C -1.688 174.502 176.000 0.317 0.000 1.032 201 Q CA 0.012 55.969 55.803 0.256 0.000 0.746 201 Q CB 1.515 30.460 28.738 0.344 0.000 1.237 201 Q HN 0.626 nan 8.270 nan 0.000 0.475 202 F N 2.068 122.177 119.950 0.265 0.000 2.411 202 F HA 0.451 4.977 4.527 -0.002 0.000 0.350 202 F C 0.912 176.928 175.800 0.359 0.000 1.114 202 F CA -0.113 58.118 58.000 0.385 0.000 1.135 202 F CB 0.955 40.159 39.000 0.340 0.000 1.120 202 F HN 0.384 nan 8.300 nan 0.000 0.495 203 N N 1.071 120.137 118.700 0.609 0.000 3.339 203 N HA 0.068 4.807 4.740 -0.002 0.000 0.275 203 N C -0.599 175.163 175.510 0.420 0.000 1.514 203 N CA -0.383 52.782 53.050 0.193 0.000 0.879 203 N CB 0.973 39.207 38.487 -0.422 0.000 1.557 203 N HN 0.459 nan 8.380 nan 0.000 0.524 204 Y N 0.562 120.894 120.300 0.053 0.000 2.351 204 Y HA 0.469 5.018 4.550 -0.002 0.000 0.291 204 Y C 0.334 176.344 175.900 0.182 0.000 1.153 204 Y CA 0.606 58.842 58.100 0.226 0.000 1.193 204 Y CB -0.052 38.542 38.460 0.223 0.000 1.187 204 Y HN 0.477 nan 8.280 nan 0.000 0.524 205 C N 1.936 121.151 119.300 -0.142 0.000 2.411 205 C HA 0.596 5.055 4.460 -0.002 0.000 0.330 205 C C -1.128 173.711 174.990 -0.252 0.000 1.224 205 C CA -0.722 58.198 59.018 -0.164 0.000 1.770 205 C CB -0.337 27.315 27.740 -0.146 0.000 2.297 205 C HN 0.271 nan 8.230 nan 0.000 0.507 206 F N 1.383 121.361 119.950 0.047 0.000 2.556 206 F HA 0.378 4.904 4.527 -0.002 0.000 0.314 206 F C -0.006 175.838 175.800 0.073 0.000 1.106 206 F CA -0.593 57.459 58.000 0.086 0.000 0.911 206 F CB 1.187 40.220 39.000 0.056 0.000 1.190 206 F HN 0.445 nan 8.300 nan 0.000 0.448 207 D N 2.818 123.394 120.400 0.293 0.000 2.477 207 D HA 0.262 4.901 4.640 -0.002 0.000 0.239 207 D C 0.821 177.300 176.300 0.297 0.000 1.102 207 D CA -0.094 54.055 54.000 0.249 0.000 0.901 207 D CB 1.474 42.388 40.800 0.190 0.000 1.026 207 D HN 0.305 nan 8.370 nan 0.000 0.515 208 V N 3.334 123.357 119.914 0.183 0.000 2.332 208 V HA -0.223 3.895 4.120 -0.002 0.000 0.248 208 V C 1.792 177.891 176.094 0.008 0.000 1.055 208 V CA 1.595 63.938 62.300 0.072 0.000 1.038 208 V CB -0.214 31.598 31.823 -0.018 0.000 0.651 208 V HN 0.507 nan 8.190 nan 0.000 0.450 209 D N -1.320 119.155 120.400 0.124 0.000 2.117 209 D HA -0.207 4.432 4.640 -0.002 0.000 0.198 209 D C 1.739 178.124 176.300 0.141 0.000 0.982 209 D CA 1.478 55.568 54.000 0.151 0.000 0.828 209 D CB -0.263 40.664 40.800 0.212 0.000 0.967 209 D HN 0.667 nan 8.370 nan 0.000 0.464 210 W N 1.624 122.941 121.300 0.030 0.000 2.355 210 W HA -0.185 4.474 4.660 -0.002 0.000 0.309 210 W C 2.120 178.640 176.519 0.002 0.000 1.206 210 W CA 0.978 58.342 57.345 0.030 0.000 1.284 210 W CB -0.525 28.970 29.460 0.060 0.000 1.145 210 W HN -0.036 nan 8.180 nan 0.000 0.502 211 L N 0.658 121.972 121.223 0.153 0.000 2.012 211 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 211 L C 2.275 179.057 176.870 -0.147 0.000 1.073 211 L CA 2.280 57.076 54.840 -0.072 0.000 0.748 211 L CB -1.470 40.711 42.059 0.204 0.000 0.891 211 L HN -0.007 nan 8.230 nan 0.000 0.431 212 V N -0.395 119.418 119.914 -0.168 0.000 2.392 212 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 212 V C 2.561 178.598 176.094 -0.096 0.000 1.059 212 V CA 1.766 63.942 62.300 -0.206 0.000 1.051 212 V CB -0.712 30.812 31.823 -0.498 0.000 0.658 212 V HN 0.405 nan 8.190 nan 0.000 0.455 213 K N -0.142 120.159 120.400 -0.165 0.000 2.365 213 K HA -0.049 4.270 4.320 -0.002 0.000 0.199 213 K C 2.045 178.495 176.600 -0.250 0.000 1.045 213 K CA 0.660 56.848 56.287 -0.164 0.000 0.962 213 K CB -0.333 32.074 32.500 -0.155 0.000 0.759 213 K HN 0.419 nan 8.250 nan 0.000 0.469 214 Q N -0.682 118.871 119.800 -0.411 0.000 2.311 214 Q HA 0.000 4.339 4.340 -0.002 0.000 0.203 214 Q C 0.090 175.892 176.000 -0.330 0.000 0.954 214 Q CA 0.547 56.046 55.803 -0.507 0.000 0.885 214 Q CB -0.192 28.007 28.738 -0.899 0.000 0.963 214 Q HN 0.311 nan 8.270 nan 0.000 0.471 215 Y N 1.478 121.636 120.300 -0.236 0.000 2.397 215 Y HA 0.110 4.659 4.550 -0.002 0.000 0.335 215 Y C -1.698 174.146 175.900 -0.094 0.000 1.213 215 Y CA -2.179 55.861 58.100 -0.100 0.000 1.391 215 Y CB -0.216 38.228 38.460 -0.027 0.000 1.293 215 Y HN -0.015 nan 8.280 nan 0.000 0.557 216 P HA 0.043 nan 4.420 nan 0.000 0.271 216 P C -2.082 175.159 177.300 -0.099 0.000 1.218 216 P CA -1.122 61.916 63.100 -0.105 0.000 0.780 216 P CB 0.499 32.028 31.700 -0.284 0.000 0.901 217 P HA -0.244 nan 4.420 nan 0.000 0.216 217 P C 1.328 178.581 177.300 -0.079 0.000 1.154 217 P CA 1.663 64.721 63.100 -0.069 0.000 0.865 217 P CB -0.314 31.342 31.700 -0.074 0.000 0.789 218 E N -1.201 118.878 120.200 -0.201 0.000 2.409 218 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 218 E C 0.863 177.472 176.600 0.016 0.000 1.024 218 E CA 1.136 57.428 56.400 -0.179 0.000 0.861 218 E CB -0.811 28.709 29.700 -0.300 0.000 0.788 218 E HN 0.274 nan 8.360 nan 0.000 0.521 219 F N 0.792 120.778 119.950 0.060 0.000 2.682 219 F HA 0.352 4.878 4.527 -0.002 0.000 0.308 219 F C 1.905 177.708 175.800 0.003 0.000 1.093 219 F CA -0.770 57.275 58.000 0.075 0.000 1.244 219 F CB -0.001 39.102 39.000 0.172 0.000 1.052 219 F HN -0.089 nan 8.300 nan 0.000 0.573 220 R N 0.619 121.199 120.500 0.133 0.000 2.237 220 R HA -0.049 4.290 4.340 -0.002 0.000 0.219 220 R C 1.287 177.564 176.300 -0.039 0.000 1.080 220 R CA 0.786 56.882 56.100 -0.008 0.000 0.995 220 R CB -0.153 30.153 30.300 0.011 0.000 0.875 220 R HN 0.226 nan 8.270 nan 0.000 0.462 221 K N 0.468 120.882 120.400 0.023 0.000 2.353 221 K HA 0.110 4.429 4.320 -0.002 0.000 0.195 221 K C 0.160 176.764 176.600 0.007 0.000 1.031 221 K CA 0.007 56.306 56.287 0.019 0.000 1.079 221 K CB 0.486 33.009 32.500 0.040 0.000 0.857 221 K HN -0.046 nan 8.250 nan 0.000 0.535 222 K N 2.210 122.616 120.400 0.009 0.000 2.355 222 K HA 0.138 4.456 4.320 -0.002 0.000 0.270 222 K C -2.542 174.031 176.600 -0.045 0.000 1.003 222 K CA -2.080 54.205 56.287 -0.003 0.000 0.957 222 K CB -0.331 32.173 32.500 0.006 0.000 0.939 222 K HN -0.102 nan 8.250 nan 0.000 0.482 223 P HA 0.097 nan 4.420 nan 0.000 0.265 223 P C -0.388 176.912 177.300 -0.001 0.000 1.193 223 P CA 0.435 63.534 63.100 -0.002 0.000 0.765 223 P CB 0.334 32.050 31.700 0.026 0.000 0.823 224 I N 3.058 123.609 120.570 -0.032 0.000 2.498 224 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 224 I C -0.535 175.577 176.117 -0.008 0.000 1.032 224 I CA -1.061 60.218 61.300 -0.034 0.000 1.073 224 I CB 1.999 39.905 38.000 -0.157 0.000 1.251 224 I HN 0.130 nan 8.210 nan 0.000 0.426 225 L N 7.523 128.756 121.223 0.017 0.000 2.296 225 L HA 0.558 4.897 4.340 -0.002 0.000 0.286 225 L C -1.158 175.631 176.870 -0.135 0.000 1.023 225 L CA -0.156 54.658 54.840 -0.043 0.000 0.812 225 L CB 1.169 43.242 42.059 0.023 0.000 1.223 225 L HN 0.436 nan 8.230 nan 0.000 0.421 226 L N 6.309 127.418 121.223 -0.190 0.000 2.257 226 L HA 0.500 4.839 4.340 -0.002 0.000 0.290 226 L C -0.702 175.995 176.870 -0.287 0.000 1.044 226 L CA -0.841 53.834 54.840 -0.275 0.000 0.810 226 L CB 1.486 43.211 42.059 -0.557 0.000 1.193 226 L HN 0.337 nan 8.230 nan 0.000 0.425 227 V N 3.191 122.927 119.914 -0.297 0.000 2.328 227 V HA 0.375 4.493 4.120 -0.002 0.000 0.278 227 V C -0.297 175.642 176.094 -0.258 0.000 1.021 227 V CA -0.574 61.429 62.300 -0.495 0.000 0.838 227 V CB 0.666 31.838 31.823 -1.086 0.000 0.999 227 V HN 0.892 nan 8.190 nan 0.000 0.447 228 H N 1.662 120.526 119.070 -0.344 0.000 2.941 228 H HA 0.830 5.385 4.556 -0.002 0.000 0.344 228 H C 0.414 175.675 175.328 -0.113 0.000 1.235 228 H CA -0.424 55.597 56.048 -0.044 0.000 1.149 228 H CB 2.076 31.828 29.762 -0.016 0.000 1.885 228 H HN 0.447 nan 8.280 nan 0.000 0.558 229 G N -0.328 108.631 108.800 0.265 0.000 3.735 229 G HA2 0.123 4.082 3.960 -0.002 0.000 0.283 229 G HA3 0.123 4.082 3.960 -0.002 0.000 0.283 229 G C -0.753 174.341 174.900 0.324 0.000 1.007 229 G CA -0.309 44.928 45.100 0.228 0.000 0.821 229 G HN 0.581 nan 8.290 nan 0.000 0.505 230 D N 1.434 122.147 120.400 0.521 0.000 2.372 230 D HA 0.296 4.935 4.640 -0.002 0.000 0.243 230 D C 0.321 176.774 176.300 0.255 0.000 1.121 230 D CA 0.676 54.871 54.000 0.325 0.000 0.898 230 D CB 1.457 42.372 40.800 0.192 0.000 1.202 230 D HN 0.161 nan 8.370 nan 0.000 0.428 231 K N 1.736 122.238 120.400 0.170 0.000 2.400 231 K HA 0.519 4.838 4.320 -0.002 0.000 0.246 231 K C 0.638 177.298 176.600 0.099 0.000 0.995 231 K CA -0.762 55.603 56.287 0.129 0.000 0.840 231 K CB 2.657 35.216 32.500 0.099 0.000 1.293 231 K HN 0.368 nan 8.250 nan 0.000 0.445 232 R N 0.556 121.104 120.500 0.080 0.000 3.853 232 R HA -0.289 4.050 4.340 -0.002 0.000 0.440 232 R C 1.539 177.877 176.300 0.064 0.000 0.241 232 R CA 2.018 58.153 56.100 0.058 0.000 1.395 232 R CB -1.288 29.038 30.300 0.044 0.000 0.984 232 R HN 0.928 nan 8.270 nan 0.000 0.570 233 E N 1.492 121.723 120.200 0.053 0.000 2.106 233 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 233 E C 1.977 178.628 176.600 0.085 0.000 0.984 233 E CA 1.464 57.898 56.400 0.056 0.000 0.806 233 E CB -0.246 29.473 29.700 0.031 0.000 0.750 233 E HN 0.579 nan 8.360 nan 0.000 0.458 234 A N 2.410 125.277 122.820 0.079 0.000 1.902 234 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 234 A C 2.247 179.897 177.584 0.111 0.000 1.181 234 A CA 1.886 53.983 52.037 0.100 0.000 0.623 234 A CB -0.570 18.479 19.000 0.082 0.000 0.818 234 A HN 0.233 nan 8.150 nan 0.000 0.443 235 K N -0.260 120.206 120.400 0.109 0.000 2.009 235 K HA -0.156 4.163 4.320 -0.002 0.000 0.210 235 K C 2.185 178.892 176.600 0.178 0.000 1.049 235 K CA 1.419 57.783 56.287 0.129 0.000 0.929 235 K CB -0.387 32.230 32.500 0.195 0.000 0.714 235 K HN 0.358 nan 8.250 nan 0.000 0.440 236 A N 1.105 124.012 122.820 0.144 0.000 1.908 236 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 236 A C 2.166 179.836 177.584 0.144 0.000 1.181 236 A CA 1.825 53.937 52.037 0.126 0.000 0.627 236 A CB -1.043 18.003 19.000 0.077 0.000 0.818 236 A HN 0.613 nan 8.150 nan 0.000 0.445 237 H N -0.927 118.166 119.070 0.038 0.000 2.321 237 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 237 H C 2.063 177.392 175.328 0.002 0.000 1.087 237 H CA 1.842 57.903 56.048 0.022 0.000 1.319 237 H CB -0.093 29.679 29.762 0.016 0.000 1.379 237 H HN 0.371 nan 8.280 nan 0.000 0.501 238 L N 0.773 121.941 121.223 -0.091 0.000 2.046 238 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 238 L C 2.529 179.249 176.870 -0.250 0.000 1.077 238 L CA 1.593 56.282 54.840 -0.252 0.000 0.747 238 L CB -0.833 40.999 42.059 -0.378 0.000 0.896 238 L HN 0.344 nan 8.230 nan 0.000 0.432 239 H N -0.813 118.164 119.070 -0.155 0.000 2.353 239 H HA -0.060 4.495 4.556 -0.002 0.000 0.300 239 H C 2.089 177.368 175.328 -0.082 0.000 1.090 239 H CA 1.431 57.417 56.048 -0.103 0.000 1.327 239 H CB -0.055 29.672 29.762 -0.059 0.000 1.383 239 H HN 0.511 nan 8.280 nan 0.000 0.508 240 A N 1.016 123.854 122.820 0.031 0.000 1.930 240 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 240 A C 2.372 179.919 177.584 -0.061 0.000 1.175 240 A CA 1.217 53.246 52.037 -0.014 0.000 0.627 240 A CB -0.434 18.561 19.000 -0.008 0.000 0.815 240 A HN 0.431 nan 8.150 nan 0.000 0.443 241 Q N -0.805 118.906 119.800 -0.147 0.000 2.096 241 Q HA -0.168 4.170 4.340 -0.002 0.000 0.204 241 Q C 2.364 178.389 176.000 0.042 0.000 0.982 241 Q CA 1.577 57.324 55.803 -0.094 0.000 0.850 241 Q CB -0.307 28.330 28.738 -0.168 0.000 0.901 241 Q HN 0.704 nan 8.270 nan 0.000 0.422 242 A N 0.834 123.653 122.820 -0.003 0.000 1.935 242 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 242 A C 1.927 179.580 177.584 0.115 0.000 1.178 242 A CA 0.879 52.955 52.037 0.064 0.000 0.640 242 A CB -0.245 18.701 19.000 -0.090 0.000 0.825 242 A HN 0.164 nan 8.150 nan 0.000 0.447 243 K N 0.068 120.495 120.400 0.045 0.000 2.107 243 K HA -0.182 4.137 4.320 -0.002 0.000 0.211 243 K C -0.956 175.622 176.600 -0.036 0.000 1.049 243 K CA 1.993 58.292 56.287 0.019 0.000 0.927 243 K CB -0.882 31.624 32.500 0.010 0.000 0.714 243 K HN 0.351 nan 8.250 nan 0.000 0.452 244 P HA -0.138 nan 4.420 nan 0.000 0.221 244 P C -0.563 176.497 177.300 -0.401 0.000 1.145 244 P CA 1.198 64.105 63.100 -0.321 0.000 0.795 244 P CB 0.055 31.430 31.700 -0.542 0.000 0.775 245 Y N -1.133 119.146 120.300 -0.035 0.000 2.491 245 Y HA 0.400 4.949 4.550 -0.002 0.000 0.334 245 Y C 1.873 177.749 175.900 -0.040 0.000 0.969 245 Y CA -0.366 57.710 58.100 -0.041 0.000 1.241 245 Y CB -0.170 38.257 38.460 -0.055 0.000 1.105 245 Y HN -0.146 nan 8.280 nan 0.000 0.503 246 E N 1.991 122.231 120.200 0.067 0.000 2.153 246 E HA -0.225 4.123 4.350 -0.002 0.000 0.194 246 E C 1.390 178.012 176.600 0.036 0.000 0.988 246 E CA 1.696 58.117 56.400 0.035 0.000 0.811 246 E CB -0.511 29.197 29.700 0.014 0.000 0.746 246 E HN 0.747 nan 8.360 nan 0.000 0.466 247 N N 0.155 118.880 118.700 0.043 0.000 2.571 247 N HA 0.041 4.780 4.740 -0.002 0.000 0.189 247 N C 0.298 175.804 175.510 -0.007 0.000 1.154 247 N CA 0.276 53.333 53.050 0.012 0.000 0.907 247 N CB -0.021 38.464 38.487 -0.004 0.000 0.977 247 N HN 0.461 nan 8.380 nan 0.000 0.449 248 I N 1.157 121.729 120.570 0.005 0.000 2.354 248 I HA 0.167 4.336 4.170 -0.002 0.000 0.292 248 I C -0.179 175.922 176.117 -0.027 0.000 0.989 248 I CA -0.506 60.775 61.300 -0.032 0.000 1.188 248 I CB 1.550 39.520 38.000 -0.050 0.000 1.342 248 I HN -0.066 nan 8.210 nan 0.000 0.457 249 S N 6.455 122.134 115.700 -0.036 0.000 2.664 249 S HA 0.796 5.265 4.470 -0.002 0.000 0.304 249 S C -0.615 173.933 174.600 -0.087 0.000 1.099 249 S CA -0.778 57.401 58.200 -0.034 0.000 1.003 249 S CB 2.227 65.426 63.200 -0.002 0.000 1.092 249 S HN 0.272 nan 8.310 nan 0.000 0.525 250 L N 0.832 122.006 121.223 -0.082 0.000 2.354 250 L HA 0.670 5.009 4.340 -0.002 0.000 0.269 250 L C -0.746 176.084 176.870 -0.067 0.000 1.005 250 L CA -0.388 54.385 54.840 -0.112 0.000 0.819 250 L CB 1.892 43.821 42.059 -0.217 0.000 1.311 250 L HN 0.884 nan 8.230 nan 0.000 0.423 251 C N 2.383 121.593 119.300 -0.150 0.000 2.381 251 C HA 0.424 4.883 4.460 -0.002 0.000 0.328 251 C C -0.448 174.273 174.990 -0.448 0.000 1.190 251 C CA -0.605 58.283 59.018 -0.217 0.000 1.369 251 C CB 0.861 28.452 27.740 -0.250 0.000 2.029 251 C HN 0.877 nan 8.230 nan 0.000 0.448 252 Q N 4.480 124.063 119.800 -0.362 0.000 2.349 252 Q HA 0.522 4.861 4.340 -0.002 0.000 0.254 252 Q C 0.144 175.978 176.000 -0.276 0.000 0.980 252 Q CA -0.087 55.405 55.803 -0.519 0.000 0.924 252 Q CB 1.324 29.959 28.738 -0.172 0.000 1.209 252 Q HN 0.965 nan 8.270 nan 0.000 0.445 253 A N 5.310 127.932 122.820 -0.330 0.000 2.451 253 A HA 0.127 4.446 4.320 -0.002 0.000 0.266 253 A C -0.056 177.531 177.584 0.005 0.000 1.119 253 A CA -0.378 51.565 52.037 -0.157 0.000 0.786 253 A CB 0.044 18.779 19.000 -0.441 0.000 1.061 253 A HN 0.776 nan 8.150 nan 0.000 0.503 254 K N 2.877 123.329 120.400 0.087 0.000 2.447 254 K HA 0.220 4.539 4.320 -0.002 0.000 0.281 254 K C -1.124 175.578 176.600 0.171 0.000 1.031 254 K CA 0.287 56.636 56.287 0.103 0.000 1.019 254 K CB 0.266 32.812 32.500 0.076 0.000 0.918 254 K HN 0.529 nan 8.250 nan 0.000 0.476 255 L N 4.130 125.431 121.223 0.129 0.000 2.387 255 L HA 0.126 4.465 4.340 -0.002 0.000 0.259 255 L C 0.139 177.038 176.870 0.048 0.000 1.050 255 L CA -0.498 54.411 54.840 0.114 0.000 0.922 255 L CB 1.000 43.151 42.059 0.154 0.000 1.280 255 L HN 0.730 nan 8.230 nan 0.000 0.449 256 D N 1.709 122.113 120.400 0.007 0.000 2.277 256 D HA 0.124 4.763 4.640 -0.002 0.000 0.208 256 D C 0.784 177.076 176.300 -0.012 0.000 0.962 256 D CA 0.990 54.986 54.000 -0.007 0.000 0.865 256 D CB 0.716 41.498 40.800 -0.031 0.000 0.939 256 D HN 0.339 nan 8.370 nan 0.000 0.510 257 I N 1.172 121.729 120.570 -0.022 0.000 2.392 257 I HA 0.289 4.458 4.170 -0.002 0.000 0.295 257 I C 0.488 176.632 176.117 0.045 0.000 0.985 257 I CA -1.032 60.262 61.300 -0.009 0.000 1.221 257 I CB 1.683 39.653 38.000 -0.050 0.000 1.366 257 I HN -0.192 nan 8.210 nan 0.000 0.467 258 A N 4.890 127.764 122.820 0.091 0.000 2.483 258 A HA 0.306 4.624 4.320 -0.002 0.000 0.238 258 A C 0.308 178.084 177.584 0.320 0.000 1.070 258 A CA 0.204 52.358 52.037 0.195 0.000 0.770 258 A CB -0.427 18.741 19.000 0.280 0.000 1.008 258 A HN 0.837 nan 8.150 nan 0.000 0.497 259 F N -0.829 119.128 119.950 0.012 0.000 2.953 259 F HA -0.215 4.311 4.527 -0.001 0.000 0.292 259 F C 1.289 177.081 175.800 -0.012 0.000 0.747 259 F CA 0.714 58.718 58.000 0.007 0.000 1.222 259 F CB -1.460 37.532 39.000 -0.012 0.000 1.457 259 F HN 0.929 nan 8.300 nan 0.000 0.383 260 G N 0.399 109.261 108.800 0.104 0.000 2.448 260 G HA2 0.595 4.554 3.960 -0.002 0.000 0.285 260 G HA3 0.595 4.554 3.960 -0.002 0.000 0.285 260 G C -0.178 174.769 174.900 0.077 0.000 1.176 260 G CA 0.327 45.459 45.100 0.053 0.000 0.852 260 G HN 0.317 nan 8.290 nan 0.000 0.530 261 T N -2.202 112.392 114.554 0.067 0.000 2.906 261 T HA 0.370 4.719 4.350 -0.002 0.000 0.295 261 T C -0.496 174.371 174.700 0.279 0.000 1.061 261 T CA -0.816 61.366 62.100 0.137 0.000 1.000 261 T CB 1.826 70.609 68.868 -0.142 0.000 1.103 261 T HN 0.591 nan 8.240 nan 0.000 0.486 262 H N 1.689 120.955 119.070 0.327 0.000 3.118 262 H HA 0.155 4.710 4.556 -0.002 0.000 0.266 262 H C 0.380 175.915 175.328 0.346 0.000 1.465 262 H CA 0.154 56.414 56.048 0.353 0.000 1.460 262 H CB -0.088 29.810 29.762 0.227 0.000 1.661 262 H HN 0.878 nan 8.280 nan 0.000 0.516 263 H N 3.231 122.229 119.070 -0.119 0.000 2.595 263 H HA 0.044 4.599 4.556 -0.002 0.000 0.265 263 H C -0.045 175.215 175.328 -0.112 0.000 0.953 263 H CA 0.052 56.012 56.048 -0.147 0.000 1.197 263 H CB 0.839 30.464 29.762 -0.229 0.000 1.438 263 H HN 0.445 nan 8.280 nan 0.000 0.531 264 T N 2.527 116.953 114.554 -0.214 0.000 2.891 264 T HA -0.051 4.298 4.350 -0.002 0.000 0.296 264 T C -0.085 174.563 174.700 -0.088 0.000 1.025 264 T CA 0.614 62.624 62.100 -0.149 0.000 1.149 264 T CB 0.244 69.103 68.868 -0.015 0.000 1.007 264 T HN 0.233 nan 8.240 nan 0.000 0.528 265 K N 3.654 123.955 120.400 -0.164 0.000 2.449 265 K HA 0.611 4.930 4.320 -0.002 0.000 0.257 265 K C -0.384 176.128 176.600 -0.146 0.000 0.989 265 K CA -0.213 55.925 56.287 -0.248 0.000 0.916 265 K CB 1.513 33.604 32.500 -0.681 0.000 1.136 265 K HN 0.548 nan 8.250 nan 0.000 0.439 266 M N 3.329 123.027 119.600 0.164 0.000 2.421 266 M HA 0.495 4.974 4.480 -0.002 0.000 0.287 266 M C -1.917 174.601 176.300 0.363 0.000 1.183 266 M CA -0.577 54.864 55.300 0.235 0.000 0.916 266 M CB 1.792 34.353 32.600 -0.065 0.000 1.701 266 M HN 0.549 nan 8.290 nan 0.000 0.470 267 M N 5.290 125.065 119.600 0.292 0.000 2.311 267 M HA 0.511 4.990 4.480 -0.002 0.000 0.325 267 M C -1.493 174.843 176.300 0.060 0.000 1.061 267 M CA -0.653 54.752 55.300 0.175 0.000 0.957 267 M CB 1.875 34.533 32.600 0.097 0.000 1.646 267 M HN 0.566 nan 8.290 nan 0.000 0.434 268 L N 5.167 126.343 121.223 -0.079 0.000 2.280 268 L HA 0.573 4.912 4.340 -0.002 0.000 0.287 268 L C -1.057 175.666 176.870 -0.244 0.000 1.023 268 L CA -0.537 54.170 54.840 -0.221 0.000 0.819 268 L CB 0.923 42.639 42.059 -0.572 0.000 1.212 268 L HN 0.647 nan 8.230 nan 0.000 0.420 269 L N 5.270 126.392 121.223 -0.168 0.000 2.318 269 L HA 0.425 4.764 4.340 -0.002 0.000 0.277 269 L C -0.578 175.988 176.870 -0.506 0.000 1.008 269 L CA -0.538 54.115 54.840 -0.312 0.000 0.846 269 L CB 1.797 43.623 42.059 -0.387 0.000 1.220 269 L HN 0.419 nan 8.230 nan 0.000 0.423 270 L N 4.340 125.447 121.223 -0.194 0.000 2.264 270 L HA 0.503 4.842 4.340 -0.002 0.000 0.289 270 L C -0.888 175.834 176.870 -0.246 0.000 1.044 270 L CA 0.223 54.967 54.840 -0.159 0.000 0.807 270 L CB 0.284 42.385 42.059 0.069 0.000 1.192 270 L HN 0.236 nan 8.230 nan 0.000 0.425 271 Y N 2.134 122.471 120.300 0.061 0.000 2.631 271 Y HA 0.392 4.941 4.550 -0.002 0.000 0.328 271 Y C 1.292 177.221 175.900 0.049 0.000 1.118 271 Y CA -0.844 57.267 58.100 0.018 0.000 1.206 271 Y CB 0.775 39.245 38.460 0.018 0.000 1.337 271 Y HN 0.596 nan 8.280 nan 0.000 0.515 272 E N 0.079 120.408 120.200 0.215 0.000 2.204 272 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 272 E C 0.706 177.398 176.600 0.154 0.000 0.990 272 E CA 1.572 58.057 56.400 0.141 0.000 0.821 272 E CB 0.113 29.872 29.700 0.097 0.000 0.750 272 E HN 0.684 nan 8.360 nan 0.000 0.477 273 E N -0.912 119.399 120.200 0.185 0.000 2.447 273 E HA 0.170 4.519 4.350 -0.002 0.000 0.195 273 E C 0.503 177.232 176.600 0.215 0.000 1.028 273 E CA 0.343 56.831 56.400 0.147 0.000 0.876 273 E CB 1.289 31.030 29.700 0.069 0.000 0.885 273 E HN 0.244 nan 8.360 nan 0.000 0.500 274 G N -0.125 108.871 108.800 0.326 0.000 2.441 274 G HA2 0.245 4.204 3.960 -0.002 0.000 0.222 274 G HA3 0.245 4.204 3.960 -0.002 0.000 0.222 274 G C -2.079 173.010 174.900 0.316 0.000 1.254 274 G CA -0.646 44.696 45.100 0.402 0.000 0.959 274 G HN 0.061 nan 8.290 nan 0.000 0.474 275 L N -0.032 121.316 121.223 0.209 0.000 2.409 275 L HA 0.959 5.297 4.340 -0.002 0.000 0.262 275 L C -0.358 176.580 176.870 0.113 0.000 0.992 275 L CA -0.707 54.124 54.840 -0.015 0.000 0.817 275 L CB 2.251 44.104 42.059 -0.343 0.000 1.350 275 L HN 0.875 nan 8.230 nan 0.000 0.411 276 R N 2.969 123.468 120.500 -0.002 0.000 2.686 276 R HA 0.845 5.184 4.340 -0.002 0.000 0.286 276 R C -1.936 174.400 176.300 0.060 0.000 0.969 276 R CA -0.694 55.421 56.100 0.024 0.000 0.898 276 R CB 2.170 32.561 30.300 0.152 0.000 1.183 276 R HN 0.567 nan 8.270 nan 0.000 0.456 277 V N 4.343 124.320 119.914 0.105 0.000 2.495 277 V HA 0.458 4.577 4.120 -0.002 0.000 0.298 277 V C -0.649 175.534 176.094 0.148 0.000 1.031 277 V CA -0.736 61.697 62.300 0.222 0.000 0.871 277 V CB 1.893 34.024 31.823 0.514 0.000 0.988 277 V HN 0.480 nan 8.190 nan 0.000 0.432 278 V N 6.409 126.439 119.914 0.193 0.000 2.444 278 V HA 0.544 4.663 4.120 -0.002 0.000 0.294 278 V C -0.382 175.961 176.094 0.415 0.000 1.022 278 V CA -0.365 62.066 62.300 0.218 0.000 0.850 278 V CB 1.773 33.654 31.823 0.098 0.000 0.992 278 V HN 0.695 nan 8.190 nan 0.000 0.426 279 I N 5.880 126.792 120.570 0.569 0.000 2.406 279 I HA 0.658 4.827 4.170 -0.002 0.000 0.290 279 I C -0.060 176.387 176.117 0.549 0.000 0.999 279 I CA -0.265 61.346 61.300 0.518 0.000 1.124 279 I CB 1.464 39.746 38.000 0.470 0.000 1.289 279 I HN 0.984 nan 8.210 nan 0.000 0.441 280 H N 1.405 120.626 119.070 0.252 0.000 3.161 280 H HA 0.521 5.076 4.556 -0.002 0.000 0.285 280 H C -0.013 175.396 175.328 0.135 0.000 1.588 280 H CA -0.318 55.861 56.048 0.218 0.000 1.218 280 H CB 1.282 31.149 29.762 0.175 0.000 1.841 280 H HN 0.338 nan 8.280 nan 0.000 0.623 281 T N -2.311 112.273 114.554 0.051 0.000 3.043 281 T HA 0.342 4.690 4.350 -0.002 0.000 0.272 281 T C -0.071 174.646 174.700 0.027 0.000 0.990 281 T CA -0.136 61.962 62.100 -0.005 0.000 0.897 281 T CB -0.159 68.766 68.868 0.096 0.000 1.111 281 T HN 0.385 nan 8.240 nan 0.000 0.529 282 S N 2.704 118.386 115.700 -0.031 0.000 2.508 282 S HA 0.450 4.919 4.470 -0.002 0.000 0.284 282 S C 0.115 174.717 174.600 0.004 0.000 1.192 282 S CA -0.831 57.258 58.200 -0.184 0.000 1.070 282 S CB 0.745 63.419 63.200 -0.876 0.000 1.004 282 S HN 0.382 nan 8.310 nan 0.000 0.493 283 N N 1.562 120.215 118.700 -0.079 0.000 2.371 283 N HA 0.120 4.858 4.740 -0.002 0.000 0.243 283 N C -0.397 175.236 175.510 0.205 0.000 1.287 283 N CA 0.032 53.085 53.050 0.005 0.000 0.911 283 N CB 0.420 38.867 38.487 -0.067 0.000 1.142 283 N HN 0.489 nan 8.380 nan 0.000 0.451 284 L N 2.719 124.002 121.223 0.100 0.000 2.536 284 L HA 0.375 4.714 4.340 -0.002 0.000 0.242 284 L C 0.202 177.100 176.870 0.047 0.000 1.280 284 L CA -0.159 54.859 54.840 0.296 0.000 1.221 284 L CB -0.916 41.304 42.059 0.268 0.000 1.449 284 L HN 0.356 nan 8.230 nan 0.000 0.405 285 I N -4.756 115.596 120.570 -0.364 0.000 2.913 285 I HA 0.297 4.465 4.170 -0.002 0.000 0.302 285 I C 1.065 176.512 176.117 -1.117 0.000 1.246 285 I CA -0.868 60.020 61.300 -0.686 0.000 1.010 285 I CB 1.802 39.648 38.000 -0.258 0.000 1.259 285 I HN 0.141 nan 8.210 nan 0.000 0.434 286 H N 4.067 122.332 119.070 -1.341 0.000 2.353 286 H HA -0.097 4.457 4.556 -0.002 0.000 0.300 286 H C 1.721 176.886 175.328 -0.272 0.000 1.090 286 H CA 2.673 58.137 56.048 -0.974 0.000 1.327 286 H CB 0.406 29.830 29.762 -0.563 0.000 1.383 286 H HN 0.851 nan 8.280 nan 0.000 0.508 287 A N 0.526 123.241 122.820 -0.174 0.000 2.019 287 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 287 A C 1.966 179.481 177.584 -0.114 0.000 1.164 287 A CA 1.662 53.663 52.037 -0.061 0.000 0.644 287 A CB -0.373 18.637 19.000 0.016 0.000 0.805 287 A HN 0.452 nan 8.150 nan 0.000 0.449 288 D N -2.223 118.076 120.400 -0.167 0.000 2.312 288 D HA -0.048 4.591 4.640 -0.002 0.000 0.211 288 D C 0.652 176.760 176.300 -0.320 0.000 0.964 288 D CA 0.779 54.608 54.000 -0.285 0.000 0.877 288 D CB -0.089 40.483 40.800 -0.379 0.000 0.924 288 D HN 0.735 nan 8.370 nan 0.000 0.515 289 W N -1.323 119.874 121.300 -0.173 0.000 2.846 289 W HA 0.232 4.891 4.660 -0.002 0.000 0.391 289 W C 1.539 178.076 176.519 0.029 0.000 1.011 289 W CA -0.438 56.876 57.345 -0.052 0.000 1.832 289 W CB -0.013 29.444 29.460 -0.005 0.000 1.151 289 W HN 0.013 nan 8.180 nan 0.000 0.582 290 H N 0.348 119.399 119.070 -0.031 0.000 2.300 290 H HA 0.201 4.756 4.556 -0.002 0.000 0.322 290 H C 0.938 176.265 175.328 -0.000 0.000 1.088 290 H CA 1.543 57.556 56.048 -0.060 0.000 1.532 290 H CB 0.268 29.910 29.762 -0.200 0.000 1.488 290 H HN -0.017 nan 8.280 nan 0.000 0.607 291 Q N 0.539 120.243 119.800 -0.160 0.000 2.158 291 Q HA 0.259 4.597 4.340 -0.002 0.000 0.306 291 Q C -0.801 175.117 176.000 -0.137 0.000 0.878 291 Q CA -0.207 55.473 55.803 -0.205 0.000 1.136 291 Q CB 1.367 29.956 28.738 -0.249 0.000 1.253 291 Q HN 0.214 nan 8.270 nan 0.000 0.441 292 K N 0.614 120.938 120.400 -0.127 0.000 2.208 292 K HA 0.430 4.749 4.320 -0.002 0.000 0.247 292 K C -0.353 176.166 176.600 -0.136 0.000 0.953 292 K CA -0.646 55.546 56.287 -0.158 0.000 0.837 292 K CB 1.850 34.242 32.500 -0.181 0.000 1.131 292 K HN -0.132 nan 8.250 nan 0.000 0.431 293 T N 3.441 117.903 114.554 -0.153 0.000 2.727 293 T HA 0.129 4.478 4.350 -0.002 0.000 0.295 293 T C -0.231 174.420 174.700 -0.082 0.000 0.915 293 T CA -0.331 61.722 62.100 -0.079 0.000 1.066 293 T CB 0.319 69.198 68.868 0.019 0.000 0.891 293 T HN 0.267 nan 8.240 nan 0.000 0.516 294 Q N 1.519 121.277 119.800 -0.069 0.000 2.433 294 Q HA 0.653 4.992 4.340 -0.002 0.000 0.279 294 Q C -0.075 175.930 176.000 0.009 0.000 1.105 294 Q CA -0.960 54.810 55.803 -0.055 0.000 0.815 294 Q CB 2.772 31.375 28.738 -0.225 0.000 1.403 294 Q HN 0.746 nan 8.270 nan 0.000 0.435 295 G N 0.619 109.490 108.800 0.119 0.000 2.432 295 G HA2 0.769 4.728 3.960 -0.002 0.000 0.331 295 G HA3 0.769 4.728 3.960 -0.002 0.000 0.331 295 G C -0.825 174.228 174.900 0.255 0.000 1.170 295 G CA -0.454 44.767 45.100 0.201 0.000 0.943 295 G HN 0.424 nan 8.290 nan 0.000 0.483 296 I N 0.229 120.941 120.570 0.237 0.000 2.569 296 I HA 0.331 4.500 4.170 -0.002 0.000 0.290 296 I C -1.475 174.997 176.117 0.591 0.000 1.088 296 I CA -0.613 60.912 61.300 0.375 0.000 1.047 296 I CB 2.786 40.924 38.000 0.231 0.000 1.237 296 I HN 0.601 nan 8.210 nan 0.000 0.421 297 W N 8.080 129.675 121.300 0.491 0.000 2.475 297 W HA 0.680 5.340 4.660 -0.001 0.000 0.317 297 W C -1.787 174.964 176.519 0.387 0.000 1.046 297 W CA -0.661 57.000 57.345 0.526 0.000 1.215 297 W CB 1.025 30.791 29.460 0.510 0.000 1.335 297 W HN 0.252 nan 8.180 nan 0.000 0.471 298 L N 7.178 128.163 121.223 -0.396 0.000 2.280 298 L HA 0.326 4.665 4.340 -0.002 0.000 0.287 298 L C 0.933 177.064 176.870 -1.232 0.000 1.023 298 L CA -0.889 53.615 54.840 -0.559 0.000 0.819 298 L CB 1.209 43.182 42.059 -0.144 0.000 1.212 298 L HN 0.612 nan 8.230 nan 0.000 0.420 299 S N 4.054 118.921 115.700 -1.387 0.000 2.580 299 S HA 0.380 4.849 4.470 -0.002 0.000 0.266 299 S C -2.292 171.921 174.600 -0.644 0.000 1.354 299 S CA -0.967 56.556 58.200 -1.128 0.000 1.008 299 S CB 0.346 63.145 63.200 -0.669 0.000 0.898 299 S HN 0.364 nan 8.310 nan 0.000 0.555 300 P HA 0.209 nan 4.420 nan 0.000 0.274 300 P C -0.469 176.505 177.300 -0.545 0.000 1.246 300 P CA -0.788 62.066 63.100 -0.410 0.000 0.795 300 P CB 0.148 31.705 31.700 -0.238 0.000 1.006 301 L N 2.266 123.332 121.223 -0.261 0.000 2.530 301 L HA 0.102 4.441 4.340 -0.002 0.000 0.273 301 L C -0.847 175.993 176.870 -0.049 0.000 1.141 301 L CA 0.024 54.792 54.840 -0.120 0.000 0.905 301 L CB -1.617 40.423 42.059 -0.032 0.000 1.202 301 L HN 0.127 nan 8.230 nan 0.000 0.473 302 Y N 7.395 127.777 120.300 0.136 0.000 2.404 302 Y HA 0.395 4.944 4.550 -0.002 0.000 0.344 302 Y C -1.837 174.209 175.900 0.242 0.000 0.995 302 Y CA -2.943 55.256 58.100 0.164 0.000 1.201 302 Y CB -0.188 38.377 38.460 0.175 0.000 1.151 302 Y HN 0.562 nan 8.280 nan 0.000 0.517 303 P HA 0.133 nan 4.420 nan 0.000 0.274 303 P C -0.200 177.227 177.300 0.212 0.000 1.237 303 P CA -0.572 62.676 63.100 0.247 0.000 0.793 303 P CB 1.057 32.843 31.700 0.143 0.000 0.977 304 R N 1.506 122.035 120.500 0.048 0.000 2.594 304 R HA 0.286 4.625 4.340 -0.002 0.000 0.272 304 R C 0.164 176.393 176.300 -0.119 0.000 1.074 304 R CA -0.561 55.378 56.100 -0.268 0.000 1.105 304 R CB -0.048 30.091 30.300 -0.268 0.000 1.008 304 R HN 0.465 nan 8.270 nan 0.000 0.472 305 I N 3.495 123.982 120.570 -0.137 0.000 2.452 305 I HA 0.048 4.216 4.170 -0.002 0.000 0.287 305 I C 0.615 176.697 176.117 -0.058 0.000 1.079 305 I CA -0.068 61.199 61.300 -0.055 0.000 1.387 305 I CB 1.220 39.205 38.000 -0.027 0.000 1.404 305 I HN 0.710 nan 8.210 nan 0.000 0.522 306 A N 4.401 127.197 122.820 -0.040 0.000 2.583 306 A HA 0.026 4.345 4.320 -0.002 0.000 0.249 306 A C 1.316 178.864 177.584 -0.061 0.000 1.035 306 A CA 0.725 52.736 52.037 -0.045 0.000 0.777 306 A CB -0.482 18.494 19.000 -0.039 0.000 0.942 306 A HN 0.949 nan 8.150 nan 0.000 0.516 307 D N 2.163 122.531 120.400 -0.054 0.000 2.411 307 D HA 0.143 4.782 4.640 -0.002 0.000 0.226 307 D C 1.330 177.585 176.300 -0.074 0.000 0.988 307 D CA 1.419 55.386 54.000 -0.055 0.000 0.938 307 D CB -0.195 40.582 40.800 -0.039 0.000 0.883 307 D HN 0.971 nan 8.370 nan 0.000 0.525 308 G N -1.723 107.022 108.800 -0.091 0.000 3.159 308 G HA2 0.376 4.335 3.960 -0.002 0.000 0.232 308 G HA3 0.376 4.335 3.960 -0.002 0.000 0.232 308 G C 0.592 175.347 174.900 -0.241 0.000 1.116 308 G CA 0.807 45.831 45.100 -0.128 0.000 0.767 308 G HN 0.449 nan 8.290 nan 0.000 0.547 309 T N 0.209 114.619 114.554 -0.240 0.000 2.885 309 T HA 0.497 4.846 4.350 -0.002 0.000 0.285 309 T C -1.261 173.249 174.700 -0.317 0.000 1.019 309 T CA -0.580 61.343 62.100 -0.295 0.000 1.010 309 T CB 0.907 69.705 68.868 -0.116 0.000 1.022 309 T HN 0.262 nan 8.240 nan 0.000 0.466 310 H N 3.216 122.293 119.070 0.012 0.000 2.724 310 H HA 0.546 5.101 4.556 -0.002 0.000 0.278 310 H C -0.015 175.325 175.328 0.021 0.000 1.159 310 H CA -0.746 55.310 56.048 0.014 0.000 1.254 310 H CB 0.270 30.040 29.762 0.012 0.000 1.412 310 H HN 0.451 nan 8.280 nan 0.000 0.488 311 K N -0.397 120.067 120.400 0.107 0.000 2.536 311 K HA 0.382 4.701 4.320 -0.002 0.000 0.269 311 K C 0.188 176.837 176.600 0.081 0.000 0.965 311 K CA -0.832 55.506 56.287 0.086 0.000 0.860 311 K CB 1.639 34.176 32.500 0.062 0.000 1.423 311 K HN 0.341 nan 8.250 nan 0.000 0.438 312 S N 0.245 115.993 115.700 0.081 0.000 2.446 312 S HA 0.115 4.584 4.470 -0.002 0.000 0.225 312 S C 1.515 176.170 174.600 0.091 0.000 1.016 312 S CA 0.588 58.842 58.200 0.090 0.000 0.943 312 S CB -0.587 62.666 63.200 0.089 0.000 0.786 312 S HN 1.451 nan 8.310 nan 0.000 0.508 313 G N 0.926 109.771 108.800 0.075 0.000 2.203 313 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.263 313 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.263 313 G C -0.147 174.787 174.900 0.056 0.000 1.012 313 G CA 0.599 45.738 45.100 0.065 0.000 0.749 313 G HN 0.784 nan 8.290 nan 0.000 0.512 314 E N 0.588 120.829 120.200 0.068 0.000 2.283 314 E HA 0.683 5.032 4.350 -0.002 0.000 0.271 314 E C 0.692 177.320 176.600 0.046 0.000 1.031 314 E CA 0.066 56.511 56.400 0.076 0.000 0.868 314 E CB 0.938 30.708 29.700 0.115 0.000 1.094 314 E HN 0.585 nan 8.360 nan 0.000 0.401 315 S N 2.773 118.489 115.700 0.027 0.000 2.651 315 S HA 0.471 4.940 4.470 -0.002 0.000 0.291 315 S C -1.780 172.729 174.600 -0.152 0.000 1.141 315 S CA -1.155 57.021 58.200 -0.039 0.000 1.027 315 S CB 1.382 64.557 63.200 -0.042 0.000 1.043 315 S HN 0.494 nan 8.310 nan 0.000 0.530 316 P HA -0.103 nan 4.420 nan 0.000 0.218 316 P C 1.323 178.307 177.300 -0.527 0.000 1.146 316 P CA 1.623 64.551 63.100 -0.286 0.000 0.813 316 P CB -0.631 30.969 31.700 -0.166 0.000 0.778 317 T N -5.770 108.463 114.554 -0.534 0.000 3.129 317 T HA 0.020 4.369 4.350 -0.002 0.000 0.251 317 T C 0.528 174.998 174.700 -0.383 0.000 1.117 317 T CA 0.073 61.676 62.100 -0.829 0.000 1.034 317 T CB -1.230 66.932 68.868 -1.176 0.000 0.968 317 T HN 0.241 nan 8.240 nan 0.000 0.526 318 H N -1.744 117.283 119.070 -0.071 0.000 2.992 318 H HA -0.190 4.365 4.556 -0.002 0.000 0.266 318 H C 0.639 175.986 175.328 0.031 0.000 1.200 318 H CA 0.495 56.548 56.048 0.008 0.000 1.135 318 H CB -2.376 27.405 29.762 0.032 0.000 1.282 318 H HN 0.435 nan 8.280 nan 0.000 0.351 319 F N 1.855 121.780 119.950 -0.042 0.000 2.091 319 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 319 F C 2.455 178.256 175.800 0.000 0.000 1.103 319 F CA 2.342 60.318 58.000 -0.041 0.000 1.228 319 F CB -0.059 38.903 39.000 -0.064 0.000 0.984 319 F HN 0.224 nan 8.300 nan 0.000 0.477 320 K N 0.365 120.873 120.400 0.179 0.000 2.002 320 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 320 K C 2.234 178.833 176.600 -0.001 0.000 1.048 320 K CA 1.474 57.809 56.287 0.079 0.000 0.930 320 K CB -0.618 31.927 32.500 0.075 0.000 0.714 320 K HN 0.243 nan 8.250 nan 0.000 0.438 321 A N 1.253 124.097 122.820 0.040 0.000 1.908 321 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 321 A C 1.831 179.405 177.584 -0.016 0.000 1.181 321 A CA 2.075 54.126 52.037 0.024 0.000 0.627 321 A CB -1.032 17.989 19.000 0.036 0.000 0.818 321 A HN 0.614 nan 8.150 nan 0.000 0.445 322 N N -0.661 118.010 118.700 -0.048 0.000 2.120 322 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 322 N C 1.672 177.119 175.510 -0.105 0.000 1.024 322 N CA 1.242 54.234 53.050 -0.097 0.000 0.852 322 N CB -0.219 38.191 38.487 -0.128 0.000 1.003 322 N HN 0.403 nan 8.380 nan 0.000 0.424 323 L N 1.483 122.564 121.223 -0.236 0.000 2.046 323 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 323 L C 1.836 178.728 176.870 0.037 0.000 1.077 323 L CA 1.340 56.072 54.840 -0.180 0.000 0.747 323 L CB -0.450 41.423 42.059 -0.311 0.000 0.896 323 L HN 0.168 nan 8.230 nan 0.000 0.432 324 I N -1.069 119.502 120.570 0.002 0.000 2.208 324 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 324 I C 2.419 178.608 176.117 0.120 0.000 1.097 324 I CA 1.461 62.781 61.300 0.033 0.000 1.363 324 I CB -0.391 37.574 38.000 -0.059 0.000 1.051 324 I HN 0.214 nan 8.210 nan 0.000 0.413 325 S N -0.284 115.493 115.700 0.130 0.000 2.370 325 S HA -0.251 4.218 4.470 -0.002 0.000 0.226 325 S C 1.933 176.758 174.600 0.375 0.000 1.033 325 S CA 1.419 59.740 58.200 0.203 0.000 1.011 325 S CB -0.446 62.821 63.200 0.112 0.000 0.852 325 S HN 0.459 nan 8.310 nan 0.000 0.457 326 Y N 2.274 122.744 120.300 0.284 0.000 2.145 326 Y HA -0.083 4.466 4.550 -0.002 0.000 0.286 326 Y C 1.867 178.015 175.900 0.413 0.000 1.145 326 Y CA 1.354 59.692 58.100 0.398 0.000 1.148 326 Y CB -0.496 38.114 38.460 0.251 0.000 0.981 326 Y HN 0.143 nan 8.280 nan 0.000 0.507 327 L N -0.913 120.436 121.223 0.209 0.000 2.131 327 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 327 L C 2.242 179.229 176.870 0.196 0.000 1.092 327 L CA 1.730 56.644 54.840 0.124 0.000 0.759 327 L CB -0.938 41.195 42.059 0.123 0.000 0.903 327 L HN 0.225 nan 8.230 nan 0.000 0.435 328 T N 0.021 114.696 114.554 0.201 0.000 2.867 328 T HA -0.102 4.246 4.350 -0.002 0.000 0.268 328 T C 1.983 176.807 174.700 0.206 0.000 1.057 328 T CA 1.153 63.369 62.100 0.193 0.000 1.136 328 T CB -0.133 68.844 68.868 0.182 0.000 0.874 328 T HN 0.440 nan 8.240 nan 0.000 0.466 329 A N 0.222 123.167 122.820 0.209 0.000 2.125 329 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 329 A C 1.797 179.448 177.584 0.111 0.000 1.156 329 A CA 1.075 53.183 52.037 0.118 0.000 0.671 329 A CB -0.844 18.124 19.000 -0.054 0.000 0.794 329 A HN 0.566 nan 8.150 nan 0.000 0.459 330 Y N -1.098 119.222 120.300 0.033 0.000 2.439 330 Y HA -0.026 4.523 4.550 -0.001 0.000 0.292 330 Y C 1.113 177.045 175.900 0.053 0.000 1.130 330 Y CA 0.663 58.804 58.100 0.067 0.000 1.254 330 Y CB -0.318 38.143 38.460 0.003 0.000 1.000 330 Y HN 0.431 nan 8.280 nan 0.000 0.554 331 N N -0.342 118.485 118.700 0.212 0.000 2.725 331 N HA -0.180 4.559 4.740 -0.002 0.000 0.251 331 N C -1.032 174.549 175.510 0.119 0.000 1.031 331 N CA 0.693 53.826 53.050 0.139 0.000 0.720 331 N CB -0.977 37.572 38.487 0.103 0.000 0.930 331 N HN 0.328 nan 8.380 nan 0.000 0.543 332 A N -0.101 122.791 122.820 0.121 0.000 2.318 332 A HA 0.675 4.994 4.320 -0.002 0.000 0.317 332 A C -1.222 176.395 177.584 0.055 0.000 1.159 332 A CA -1.292 50.789 52.037 0.073 0.000 0.799 332 A CB 1.319 20.348 19.000 0.048 0.000 1.194 332 A HN 0.043 nan 8.150 nan 0.000 0.479 333 P HA -0.220 nan 4.420 nan 0.000 0.215 333 P C 1.650 178.976 177.300 0.044 0.000 1.157 333 P CA 2.362 65.487 63.100 0.041 0.000 0.874 333 P CB 0.024 31.742 31.700 0.031 0.000 0.790 334 S N -0.985 114.737 115.700 0.037 0.000 2.447 334 S HA -0.052 4.417 4.470 -0.002 0.000 0.233 334 S C 1.943 176.627 174.600 0.140 0.000 1.006 334 S CA 0.803 59.041 58.200 0.063 0.000 0.957 334 S CB -1.455 61.771 63.200 0.043 0.000 0.773 334 S HN 0.092 nan 8.310 nan 0.000 0.507 335 L N 0.419 121.701 121.223 0.099 0.000 2.240 335 L HA 0.132 4.471 4.340 -0.002 0.000 0.211 335 L C 2.656 179.637 176.870 0.184 0.000 1.106 335 L CA 0.860 55.795 54.840 0.159 0.000 0.793 335 L CB -0.380 41.680 42.059 0.003 0.000 0.927 335 L HN 0.259 nan 8.230 nan 0.000 0.446 336 K N 0.884 121.356 120.400 0.119 0.000 2.063 336 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 336 K C 1.931 178.588 176.600 0.095 0.000 1.048 336 K CA 1.452 57.805 56.287 0.109 0.000 0.928 336 K CB -0.053 32.496 32.500 0.082 0.000 0.713 336 K HN 0.222 nan 8.250 nan 0.000 0.442 337 E N -0.868 119.358 120.200 0.044 0.000 2.153 337 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 337 E C 2.060 178.577 176.600 -0.139 0.000 0.988 337 E CA 1.211 57.566 56.400 -0.074 0.000 0.811 337 E CB -0.395 29.203 29.700 -0.171 0.000 0.746 337 E HN 0.497 nan 8.360 nan 0.000 0.466 338 W N 0.994 122.322 121.300 0.047 0.000 2.476 338 W HA 0.092 4.751 4.660 -0.002 0.000 0.281 338 W C 2.255 178.807 176.519 0.055 0.000 1.230 338 W CA 0.084 57.463 57.345 0.057 0.000 1.287 338 W CB -0.247 29.258 29.460 0.076 0.000 1.108 338 W HN -0.046 nan 8.180 nan 0.000 0.567 339 I N 0.248 120.963 120.570 0.243 0.000 2.226 339 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 339 I C 1.810 177.996 176.117 0.116 0.000 1.100 339 I CA 1.432 62.808 61.300 0.127 0.000 1.374 339 I CB -0.379 37.698 38.000 0.129 0.000 1.057 339 I HN -0.121 nan 8.210 nan 0.000 0.413 340 D N 0.118 120.620 120.400 0.171 0.000 2.144 340 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 340 D C 2.358 178.758 176.300 0.167 0.000 0.978 340 D CA 0.987 55.111 54.000 0.208 0.000 0.833 340 D CB -0.250 40.614 40.800 0.107 0.000 0.961 340 D HN 0.111 nan 8.370 nan 0.000 0.470 341 V N 1.015 120.985 119.914 0.094 0.000 2.332 341 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 341 V C 2.436 178.697 176.094 0.279 0.000 1.055 341 V CA 1.181 63.559 62.300 0.130 0.000 1.038 341 V CB -0.314 31.494 31.823 -0.026 0.000 0.651 341 V HN 0.198 nan 8.190 nan 0.000 0.450 342 I N -1.173 119.516 120.570 0.198 0.000 2.353 342 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 342 I C 2.512 178.716 176.117 0.145 0.000 1.119 342 I CA 1.110 62.502 61.300 0.153 0.000 1.417 342 I CB -0.574 37.468 38.000 0.070 0.000 1.078 342 I HN 0.356 nan 8.210 nan 0.000 0.421 343 H N 1.528 120.690 119.070 0.153 0.000 2.426 343 H HA -0.146 4.409 4.556 -0.002 0.000 0.298 343 H C 1.781 177.171 175.328 0.102 0.000 1.107 343 H CA 1.280 57.394 56.048 0.110 0.000 1.298 343 H CB -0.089 29.723 29.762 0.083 0.000 1.377 343 H HN 0.344 nan 8.280 nan 0.000 0.519 344 K N 0.263 120.812 120.400 0.249 0.000 2.444 344 K HA 0.024 4.343 4.320 -0.002 0.000 0.193 344 K C -0.119 176.442 176.600 -0.065 0.000 1.024 344 K CA 0.080 56.419 56.287 0.086 0.000 1.077 344 K CB 0.312 32.830 32.500 0.030 0.000 0.833 344 K HN 0.315 nan 8.250 nan 0.000 0.517 345 H N -0.495 118.629 119.070 0.090 0.000 2.616 345 H HA 0.143 4.698 4.556 -0.002 0.000 0.353 345 H C -0.876 174.480 175.328 0.047 0.000 1.170 345 H CA -0.928 55.172 56.048 0.086 0.000 1.212 345 H CB 1.380 31.216 29.762 0.122 0.000 1.653 345 H HN -0.151 nan 8.280 nan 0.000 0.537 346 D N 2.060 122.563 120.400 0.171 0.000 2.456 346 D HA 0.092 4.731 4.640 -0.002 0.000 0.219 346 D C -0.373 175.954 176.300 0.044 0.000 1.126 346 D CA -0.223 53.838 54.000 0.102 0.000 0.890 346 D CB 0.424 41.292 40.800 0.113 0.000 1.025 346 D HN 0.300 nan 8.370 nan 0.000 0.511 347 L N 2.923 124.073 121.223 -0.123 0.000 2.728 347 L HA 0.083 4.421 4.340 -0.002 0.000 0.235 347 L C 2.162 179.001 176.870 -0.051 0.000 1.197 347 L CA 0.112 54.713 54.840 -0.399 0.000 0.992 347 L CB -0.306 41.422 42.059 -0.552 0.000 1.263 347 L HN 0.361 nan 8.230 nan 0.000 0.484 348 S N -1.521 114.205 115.700 0.043 0.000 2.447 348 S HA -0.099 4.370 4.470 -0.002 0.000 0.233 348 S C 1.469 176.112 174.600 0.071 0.000 1.006 348 S CA 0.691 58.923 58.200 0.053 0.000 0.957 348 S CB -0.149 63.083 63.200 0.054 0.000 0.773 348 S HN 0.429 nan 8.310 nan 0.000 0.507 349 E N 1.733 122.013 120.200 0.134 0.000 2.511 349 E HA 0.065 4.414 4.350 -0.002 0.000 0.196 349 E C 0.022 176.699 176.600 0.128 0.000 1.066 349 E CA 0.228 56.702 56.400 0.123 0.000 0.871 349 E CB -0.513 29.265 29.700 0.130 0.000 0.863 349 E HN 0.499 nan 8.360 nan 0.000 0.520 350 T N 2.616 117.254 114.554 0.140 0.000 2.867 350 T HA 0.029 4.378 4.350 -0.002 0.000 0.297 350 T C 1.065 175.751 174.700 -0.023 0.000 0.989 350 T CA 0.126 62.267 62.100 0.067 0.000 1.159 350 T CB 0.021 68.820 68.868 -0.114 0.000 0.928 350 T HN 0.358 nan 8.240 nan 0.000 0.538 351 N N 0.736 119.444 118.700 0.014 0.000 2.200 351 N HA 0.230 4.969 4.740 -0.002 0.000 0.224 351 N C 0.075 175.548 175.510 -0.062 0.000 1.179 351 N CA -0.485 52.557 53.050 -0.012 0.000 0.877 351 N CB 0.506 39.045 38.487 0.086 0.000 1.072 351 N HN 0.428 nan 8.380 nan 0.000 0.519 352 V N -2.136 117.652 119.914 -0.209 0.000 2.881 352 V HA 0.565 4.684 4.120 -0.002 0.000 0.316 352 V C -1.005 174.911 176.094 -0.296 0.000 1.070 352 V CA -1.092 61.019 62.300 -0.314 0.000 0.976 352 V CB 0.787 32.167 31.823 -0.738 0.000 1.038 352 V HN -0.043 nan 8.190 nan 0.000 0.446 353 Y N 2.072 122.290 120.300 -0.138 0.000 2.323 353 Y HA 0.636 5.185 4.550 -0.002 0.000 0.331 353 Y C 0.048 175.909 175.900 -0.065 0.000 1.092 353 Y CA -0.481 57.586 58.100 -0.055 0.000 1.150 353 Y CB 1.750 40.158 38.460 -0.087 0.000 1.200 353 Y HN 0.678 nan 8.280 nan 0.000 0.472 354 L N 5.093 126.375 121.223 0.098 0.000 2.290 354 L HA 0.429 4.767 4.340 -0.002 0.000 0.284 354 L C -0.825 176.016 176.870 -0.049 0.000 1.078 354 L CA 0.057 54.858 54.840 -0.066 0.000 0.815 354 L CB 0.072 41.930 42.059 -0.335 0.000 1.162 354 L HN 0.488 nan 8.230 nan 0.000 0.435 355 I N 5.523 126.059 120.570 -0.057 0.000 2.420 355 I HA 0.423 4.592 4.170 -0.002 0.000 0.282 355 I C 0.433 176.524 176.117 -0.042 0.000 1.019 355 I CA -0.402 60.884 61.300 -0.023 0.000 1.130 355 I CB 1.308 39.322 38.000 0.024 0.000 1.262 355 I HN 0.726 nan 8.210 nan 0.000 0.454 356 G N 3.536 112.362 108.800 0.043 0.000 2.489 356 G HA2 0.678 4.637 3.960 -0.002 0.000 0.327 356 G HA3 0.678 4.637 3.960 -0.002 0.000 0.327 356 G C -0.982 174.084 174.900 0.277 0.000 1.189 356 G CA -0.339 44.827 45.100 0.110 0.000 0.962 356 G HN 0.469 nan 8.290 nan 0.000 0.486 357 S N -1.117 114.672 115.700 0.149 0.000 2.542 357 S HA 0.830 5.299 4.470 -0.002 0.000 0.293 357 S C -0.549 173.955 174.600 -0.159 0.000 1.089 357 S CA -0.489 57.731 58.200 0.034 0.000 0.961 357 S CB 2.159 65.310 63.200 -0.083 0.000 1.062 357 S HN 0.705 nan 8.310 nan 0.000 0.483 358 T N 2.663 116.906 114.554 -0.520 0.000 2.923 358 T HA 0.564 4.913 4.350 -0.002 0.000 0.311 358 T C -3.056 171.295 174.700 -0.581 0.000 1.183 358 T CA -1.659 59.941 62.100 -0.833 0.000 1.020 358 T CB 1.485 69.545 68.868 -1.347 0.000 1.165 358 T HN 0.186 nan 8.240 nan 0.000 0.482 359 P HA 0.555 nan 4.420 nan 0.000 0.271 359 P C -0.139 176.978 177.300 -0.305 0.000 1.216 359 P CA 0.431 63.284 63.100 -0.411 0.000 0.771 359 P CB 0.798 32.221 31.700 -0.463 0.000 0.864 360 G N 2.087 110.692 108.800 -0.326 0.000 2.324 360 G HA2 0.304 4.263 3.960 -0.002 0.000 0.293 360 G HA3 0.304 4.263 3.960 -0.002 0.000 0.293 360 G C -1.776 172.651 174.900 -0.788 0.000 1.297 360 G CA -0.894 43.795 45.100 -0.684 0.000 0.853 360 G HN 0.383 nan 8.290 nan 0.000 0.535 361 R N -0.358 119.598 120.500 -0.906 0.000 2.451 361 R HA 0.550 4.889 4.340 -0.002 0.000 0.307 361 R C -1.447 174.487 176.300 -0.609 0.000 0.965 361 R CA -0.436 55.334 56.100 -0.550 0.000 0.865 361 R CB 1.296 31.427 30.300 -0.282 0.000 1.174 361 R HN 0.279 nan 8.270 nan 0.000 0.455 362 F N 1.977 121.909 119.950 -0.030 0.000 2.444 362 F HA 0.381 4.906 4.527 -0.002 0.000 0.342 362 F C 0.498 176.272 175.800 -0.043 0.000 1.121 362 F CA -0.646 57.352 58.000 -0.002 0.000 0.997 362 F CB 1.715 40.756 39.000 0.068 0.000 1.130 362 F HN 0.220 nan 8.300 nan 0.000 0.454 363 Q N 1.214 121.088 119.800 0.124 0.000 2.297 363 Q HA 0.705 5.044 4.340 -0.002 0.000 0.269 363 Q C 0.693 176.727 176.000 0.058 0.000 1.051 363 Q CA -0.631 55.204 55.803 0.052 0.000 0.869 363 Q CB 2.159 30.910 28.738 0.022 0.000 1.346 363 Q HN 0.875 nan 8.270 nan 0.000 0.457 364 G N 1.101 109.920 108.800 0.031 0.000 2.611 364 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.301 364 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.301 364 G C 0.845 175.764 174.900 0.030 0.000 1.233 364 G CA 0.552 45.670 45.100 0.030 0.000 0.993 364 G HN 0.926 nan 8.290 nan 0.000 0.553 365 S N -0.295 115.420 115.700 0.024 0.000 2.481 365 S HA 0.007 4.476 4.470 -0.002 0.000 0.231 365 S C 1.961 176.556 174.600 -0.007 0.000 0.996 365 S CA 1.783 59.988 58.200 0.008 0.000 0.942 365 S CB 0.063 63.261 63.200 -0.004 0.000 0.768 365 S HN 0.704 nan 8.310 nan 0.000 0.520 366 Q N 0.739 120.555 119.800 0.026 0.000 2.435 366 Q HA 0.136 4.475 4.340 -0.002 0.000 0.207 366 Q C 1.841 177.826 176.000 -0.024 0.000 0.956 366 Q CA 0.414 56.233 55.803 0.027 0.000 0.917 366 Q CB -0.069 28.784 28.738 0.192 0.000 0.997 366 Q HN 0.593 nan 8.270 nan 0.000 0.497 367 K N 0.688 121.083 120.400 -0.008 0.000 2.063 367 K HA -0.171 4.147 4.320 -0.002 0.000 0.208 367 K C 1.110 177.675 176.600 -0.058 0.000 1.048 367 K CA 1.435 57.665 56.287 -0.094 0.000 0.928 367 K CB 0.072 32.469 32.500 -0.172 0.000 0.713 367 K HN 0.177 nan 8.250 nan 0.000 0.442 368 D N 0.126 120.515 120.400 -0.019 0.000 2.378 368 D HA -0.078 4.561 4.640 -0.002 0.000 0.222 368 D C 1.071 177.235 176.300 -0.226 0.000 0.980 368 D CA 0.729 54.705 54.000 -0.040 0.000 0.907 368 D CB -0.293 40.474 40.800 -0.055 0.000 0.899 368 D HN 0.310 nan 8.370 nan 0.000 0.527 369 N N -1.075 117.360 118.700 -0.442 0.000 2.300 369 N HA -0.031 4.708 4.740 -0.002 0.000 0.179 369 N C -0.108 174.748 175.510 -1.090 0.000 1.016 369 N CA 0.508 52.994 53.050 -0.940 0.000 0.876 369 N CB 0.320 37.974 38.487 -1.389 0.000 0.979 369 N HN 0.154 nan 8.380 nan 0.000 0.432 370 W N -0.448 120.704 121.300 -0.246 0.000 3.033 370 W HA 0.549 5.207 4.660 -0.002 0.000 0.336 370 W C 0.533 177.005 176.519 -0.079 0.000 1.173 370 W CA -0.661 56.550 57.345 -0.223 0.000 1.185 370 W CB 0.878 30.063 29.460 -0.457 0.000 1.425 370 W HN 0.024 nan 8.180 nan 0.000 0.536 371 G N 0.827 109.791 108.800 0.273 0.000 2.562 371 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.250 371 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.250 371 G C 0.478 175.688 174.900 0.517 0.000 1.269 371 G CA 0.920 46.234 45.100 0.355 0.000 0.919 371 G HN 1.314 nan 8.290 nan 0.000 0.574 372 H N -1.338 118.138 119.070 0.677 0.000 2.491 372 H HA 0.260 4.815 4.556 -0.002 0.000 0.290 372 H C 2.222 177.661 175.328 0.185 0.000 1.050 372 H CA 1.919 58.182 56.048 0.358 0.000 1.309 372 H CB -0.205 29.653 29.762 0.159 0.000 1.392 372 H HN 0.360 nan 8.280 nan 0.000 0.554 373 F N 1.132 120.896 119.950 -0.309 0.000 2.234 373 F HA 0.023 4.548 4.527 -0.002 0.000 0.299 373 F C 2.706 178.422 175.800 -0.140 0.000 1.087 373 F CA 1.208 59.079 58.000 -0.215 0.000 1.340 373 F CB -0.226 38.638 39.000 -0.227 0.000 1.031 373 F HN 0.175 nan 8.300 nan 0.000 0.500 374 R N 0.565 121.103 120.500 0.064 0.000 2.081 374 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 374 R C 2.058 178.309 176.300 -0.082 0.000 1.131 374 R CA 1.455 57.532 56.100 -0.039 0.000 0.960 374 R CB -1.028 29.247 30.300 -0.043 0.000 0.856 374 R HN 0.281 nan 8.270 nan 0.000 0.436 375 L N 1.173 122.367 121.223 -0.049 0.000 2.046 375 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 375 L C 2.242 178.934 176.870 -0.297 0.000 1.077 375 L CA 2.186 56.916 54.840 -0.183 0.000 0.747 375 L CB -0.737 41.215 42.059 -0.180 0.000 0.896 375 L HN 0.342 nan 8.230 nan 0.000 0.432 376 K N -0.395 119.846 120.400 -0.265 0.000 2.032 376 K HA -0.294 4.025 4.320 -0.002 0.000 0.209 376 K C 2.301 178.730 176.600 -0.286 0.000 1.048 376 K CA 1.883 57.980 56.287 -0.316 0.000 0.927 376 K CB -0.179 32.090 32.500 -0.386 0.000 0.712 376 K HN 0.174 nan 8.250 nan 0.000 0.441 377 K N 1.148 121.407 120.400 -0.234 0.000 2.032 377 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 377 K C 1.987 178.450 176.600 -0.229 0.000 1.048 377 K CA 1.569 57.735 56.287 -0.202 0.000 0.927 377 K CB -0.337 32.076 32.500 -0.144 0.000 0.712 377 K HN 0.267 nan 8.250 nan 0.000 0.441 378 L N 0.121 121.199 121.223 -0.242 0.000 2.093 378 L HA -0.094 4.244 4.340 -0.002 0.000 0.208 378 L C 2.331 179.006 176.870 -0.325 0.000 1.085 378 L CA 0.899 55.578 54.840 -0.268 0.000 0.755 378 L CB -0.381 41.466 42.059 -0.353 0.000 0.904 378 L HN 0.144 nan 8.230 nan 0.000 0.435 379 L N -0.199 120.796 121.223 -0.380 0.000 2.141 379 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 379 L C 2.668 179.369 176.870 -0.281 0.000 1.094 379 L CA 1.223 55.834 54.840 -0.382 0.000 0.763 379 L CB -0.439 41.341 42.059 -0.466 0.000 0.908 379 L HN 0.259 nan 8.230 nan 0.000 0.437 380 K N 0.085 120.322 120.400 -0.272 0.000 2.025 380 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 380 K C 1.551 177.994 176.600 -0.261 0.000 1.049 380 K CA 1.688 57.833 56.287 -0.236 0.000 0.933 380 K CB 0.127 32.495 32.500 -0.219 0.000 0.714 380 K HN 0.200 nan 8.250 nan 0.000 0.438 381 D N -0.819 119.368 120.400 -0.355 0.000 2.213 381 D HA -0.050 4.589 4.640 -0.002 0.000 0.205 381 D C 0.972 176.882 176.300 -0.650 0.000 0.961 381 D CA 1.011 54.691 54.000 -0.534 0.000 0.853 381 D CB 0.235 40.606 40.800 -0.716 0.000 0.967 381 D HN 0.359 nan 8.370 nan 0.000 0.496 382 H N -1.162 117.794 119.070 -0.191 0.000 2.916 382 H HA 0.591 5.146 4.556 -0.002 0.000 0.262 382 H C 0.017 175.257 175.328 -0.146 0.000 1.178 382 H CA -0.142 55.809 56.048 -0.162 0.000 1.090 382 H CB 0.946 30.558 29.762 -0.249 0.000 1.657 382 H HN -0.023 nan 8.280 nan 0.000 0.601 383 A N 1.194 123.958 122.820 -0.094 0.000 2.386 383 A HA 0.698 5.017 4.320 -0.002 0.000 0.308 383 A C -0.030 177.490 177.584 -0.108 0.000 1.128 383 A CA -0.505 51.480 52.037 -0.088 0.000 0.789 383 A CB 1.494 20.433 19.000 -0.103 0.000 1.325 383 A HN 0.195 nan 8.150 nan 0.000 0.437 384 S N -0.282 115.350 115.700 -0.113 0.000 2.634 384 S HA 0.755 5.224 4.470 -0.002 0.000 0.296 384 S C 0.054 174.551 174.600 -0.173 0.000 1.104 384 S CA -0.480 57.644 58.200 -0.127 0.000 0.920 384 S CB 1.476 64.614 63.200 -0.103 0.000 1.111 384 S HN 0.854 nan 8.310 nan 0.000 0.493 385 S N 0.816 116.413 115.700 -0.171 0.000 2.661 385 S HA 0.745 5.214 4.470 -0.002 0.000 0.265 385 S C -0.070 174.386 174.600 -0.241 0.000 1.225 385 S CA -0.658 57.413 58.200 -0.215 0.000 0.986 385 S CB 0.148 63.249 63.200 -0.166 0.000 1.008 385 S HN 0.846 nan 8.310 nan 0.000 0.565 392 W N 4.032 125.280 121.300 -0.087 0.000 2.358 392 W HA 0.543 5.202 4.660 -0.002 0.000 0.307 392 W C -2.701 173.747 176.519 -0.118 0.000 1.203 392 W CA -2.009 55.252 57.345 -0.139 0.000 1.279 392 W CB 0.120 29.498 29.460 -0.138 0.000 1.264 392 W HN 0.165 nan 8.180 nan 0.000 0.474 393 P HA 0.137 nan 4.420 nan 0.000 0.273 393 P C -0.675 176.654 177.300 0.049 0.000 1.250 393 P CA -0.290 62.851 63.100 0.067 0.000 0.793 393 P CB 0.787 32.538 31.700 0.085 0.000 1.011 394 V N 1.448 121.430 119.914 0.113 0.000 2.513 394 V HA 0.342 4.461 4.120 -0.002 0.000 0.299 394 V C -0.098 176.083 176.094 0.145 0.000 1.035 394 V CA -0.556 61.778 62.300 0.055 0.000 0.889 394 V CB 2.054 33.905 31.823 0.048 0.000 0.988 394 V HN 0.190 nan 8.190 nan 0.000 0.440 395 V N 3.286 123.242 119.914 0.071 0.000 2.495 395 V HA 0.853 4.972 4.120 -0.002 0.000 0.298 395 V C 0.449 176.618 176.094 0.125 0.000 1.031 395 V CA -0.316 62.058 62.300 0.123 0.000 0.871 395 V CB 1.833 33.706 31.823 0.082 0.000 0.988 395 V HN 0.982 nan 8.190 nan 0.000 0.432 396 G N 3.143 112.042 108.800 0.164 0.000 2.590 396 G HA2 0.636 4.595 3.960 -0.002 0.000 0.310 396 G HA3 0.636 4.595 3.960 -0.002 0.000 0.310 396 G C -1.381 173.517 174.900 -0.002 0.000 1.347 396 G CA -0.342 44.832 45.100 0.123 0.000 0.963 396 G HN 0.464 nan 8.290 nan 0.000 0.494 397 Q N 1.656 121.288 119.800 -0.279 0.000 2.263 397 Q HA 0.623 4.961 4.340 -0.002 0.000 0.266 397 Q C -1.837 173.981 176.000 -0.303 0.000 1.002 397 Q CA -0.662 54.888 55.803 -0.423 0.000 0.790 397 Q CB 2.009 30.520 28.738 -0.378 0.000 1.272 397 Q HN 0.656 nan 8.270 nan 0.000 0.435 398 F N -0.064 119.795 119.950 -0.151 0.000 2.779 398 F HA 0.572 5.098 4.527 -0.002 0.000 0.316 398 F C 0.256 176.032 175.800 -0.041 0.000 1.164 398 F CA -0.427 57.527 58.000 -0.076 0.000 0.924 398 F CB 0.976 39.981 39.000 0.009 0.000 1.348 398 F HN 0.285 nan 8.300 nan 0.000 0.467 399 S N -1.130 114.681 115.700 0.186 0.000 2.733 399 S HA 0.452 4.921 4.470 -0.002 0.000 0.247 399 S C -0.121 174.627 174.600 0.248 0.000 1.043 399 S CA 0.363 58.624 58.200 0.103 0.000 1.066 399 S CB 0.066 63.191 63.200 -0.124 0.000 1.045 399 S HN 0.969 nan 8.310 nan 0.000 0.586 400 S N 0.344 116.185 115.700 0.235 0.000 2.564 400 S HA 0.760 5.229 4.470 -0.002 0.000 0.274 400 S C -1.719 172.824 174.600 -0.094 0.000 1.124 400 S CA -0.478 57.754 58.200 0.053 0.000 0.869 400 S CB 1.920 65.078 63.200 -0.070 0.000 1.105 400 S HN 0.356 nan 8.310 nan 0.000 0.472 401 V N 3.049 122.797 119.914 -0.277 0.000 2.524 401 V HA 0.663 4.782 4.120 -0.002 0.000 0.297 401 V C 0.936 176.840 176.094 -0.315 0.000 1.035 401 V CA -0.341 61.668 62.300 -0.485 0.000 0.867 401 V CB 1.140 32.348 31.823 -1.026 0.000 1.004 401 V HN 1.041 nan 8.190 nan 0.000 0.426 402 G N 1.858 110.488 108.800 -0.283 0.000 2.563 402 G HA2 0.387 4.346 3.960 -0.002 0.000 0.283 402 G HA3 0.387 4.346 3.960 -0.002 0.000 0.283 402 G C 0.085 174.887 174.900 -0.164 0.000 1.309 402 G CA -0.343 44.634 45.100 -0.204 0.000 1.022 402 G HN 0.697 nan 8.290 nan 0.000 0.501 403 S N -0.544 115.075 115.700 -0.135 0.000 2.414 403 S HA 0.153 4.622 4.470 -0.002 0.000 0.290 403 S C 1.317 175.835 174.600 -0.137 0.000 1.160 403 S CA -0.604 57.540 58.200 -0.094 0.000 1.069 403 S CB -0.308 62.842 63.200 -0.083 0.000 1.012 403 S HN 0.394 nan 8.310 nan 0.000 0.510 404 L N 4.770 125.959 121.223 -0.056 0.000 2.592 404 L HA 0.364 4.703 4.340 -0.002 0.000 0.227 404 L C 1.266 178.272 176.870 0.227 0.000 1.127 404 L CA 0.188 55.050 54.840 0.036 0.000 0.884 404 L CB -0.914 41.244 42.059 0.164 0.000 1.065 404 L HN 0.889 nan 8.230 nan 0.000 0.457 405 G N -0.773 108.150 108.800 0.206 0.000 2.555 405 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.686 405 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.686 405 G C 0.410 175.503 174.900 0.322 0.000 1.275 405 G CA -0.390 44.832 45.100 0.204 0.000 0.871 405 G HN -0.002 nan 8.290 nan 0.000 0.603 406 A N -0.203 122.711 122.820 0.157 0.000 2.070 406 A HA 0.396 4.715 4.320 -0.002 0.000 0.220 406 A C 1.124 178.690 177.584 -0.031 0.000 1.159 406 A CA 2.777 54.894 52.037 0.132 0.000 0.656 406 A CB -0.590 18.432 19.000 0.037 0.000 0.800 406 A HN 2.093 nan 8.150 nan 0.000 0.453 407 D N -4.462 115.720 120.400 -0.364 0.000 2.692 407 D HA 0.239 4.878 4.640 -0.002 0.000 0.303 407 D C 0.465 175.907 176.300 -1.430 0.000 1.278 407 D CA -0.066 53.192 54.000 -1.237 0.000 0.852 407 D CB -0.046 40.362 40.800 -0.653 0.000 1.375 407 D HN 0.088 nan 8.370 nan 0.000 0.453 408 E N -0.138 119.051 120.200 -1.685 0.000 2.265 408 E HA -0.222 4.126 4.350 -0.002 0.000 0.196 408 E C 1.208 177.582 176.600 -0.377 0.000 0.996 408 E CA 1.545 57.343 56.400 -1.004 0.000 0.832 408 E CB -0.163 29.261 29.700 -0.459 0.000 0.756 408 E HN 0.377 nan 8.360 nan 0.000 0.491 409 S N 0.239 115.750 115.700 -0.315 0.000 2.496 409 S HA 0.038 4.507 4.470 -0.002 0.000 0.224 409 S C 1.747 176.302 174.600 -0.074 0.000 0.996 409 S CA -0.059 58.050 58.200 -0.153 0.000 0.927 409 S CB 0.134 63.256 63.200 -0.130 0.000 0.774 409 S HN 0.082 nan 8.310 nan 0.000 0.524 410 K N -0.424 119.940 120.400 -0.061 0.000 2.148 410 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 410 K C 1.260 177.983 176.600 0.205 0.000 1.050 410 K CA 1.293 57.614 56.287 0.056 0.000 0.942 410 K CB -0.155 32.383 32.500 0.064 0.000 0.724 410 K HN 0.759 nan 8.250 nan 0.000 0.446 411 W N -1.587 119.701 121.300 -0.019 0.000 4.522 411 W HA 0.048 4.706 4.660 -0.003 0.000 0.156 411 W C 1.380 177.914 176.519 0.026 0.000 0.933 411 W CA -0.372 56.982 57.345 0.014 0.000 1.627 411 W CB -0.444 29.030 29.460 0.024 0.000 0.520 411 W HN -0.165 nan 8.180 nan 0.000 1.025 412 L N 1.636 122.988 121.223 0.215 0.000 1.956 412 L HA -0.175 4.163 4.340 -0.002 0.000 0.216 412 L C 1.930 178.725 176.870 -0.126 0.000 1.073 412 L CA 3.051 57.915 54.840 0.040 0.000 0.762 412 L CB -1.127 41.088 42.059 0.260 0.000 0.889 412 L HN 0.301 nan 8.230 nan 0.000 0.433 413 C N -1.239 118.001 119.300 -0.100 0.000 2.485 413 C HA 0.055 4.514 4.460 -0.002 0.000 0.277 413 C C 2.686 177.584 174.990 -0.152 0.000 1.376 413 C CA 0.424 59.372 59.018 -0.116 0.000 1.759 413 C CB -1.074 26.626 27.740 -0.067 0.000 1.970 413 C HN 0.745 nan 8.230 nan 0.000 0.509 414 S N 3.009 118.619 115.700 -0.150 0.000 2.412 414 S HA -0.174 4.295 4.470 -0.002 0.000 0.199 414 S C 1.630 176.104 174.600 -0.210 0.000 1.099 414 S CA 1.336 59.455 58.200 -0.135 0.000 1.243 414 S CB -0.937 62.224 63.200 -0.067 0.000 0.996 414 S HN 0.808 nan 8.310 nan 0.000 0.402 415 E N 0.497 120.539 120.200 -0.263 0.000 2.107 415 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 415 E C 1.965 178.177 176.600 -0.646 0.000 0.982 415 E CA 0.841 57.062 56.400 -0.298 0.000 0.809 415 E CB -0.500 29.182 29.700 -0.030 0.000 0.756 415 E HN 0.446 nan 8.360 nan 0.000 0.459 416 F N 2.483 121.726 119.950 -1.177 0.000 2.060 416 F HA -0.046 4.479 4.527 -0.002 0.000 0.295 416 F C 2.352 177.705 175.800 -0.744 0.000 1.120 416 F CA 1.767 58.985 58.000 -1.304 0.000 1.205 416 F CB -0.183 37.760 39.000 -1.762 0.000 0.986 416 F HN -0.156 nan 8.300 nan 0.000 0.470 417 K N -0.009 120.020 120.400 -0.620 0.000 2.147 417 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 417 K C 1.998 178.356 176.600 -0.403 0.000 1.049 417 K CA 1.440 57.434 56.287 -0.489 0.000 0.936 417 K CB -0.093 32.266 32.500 -0.234 0.000 0.722 417 K HN 0.209 nan 8.250 nan 0.000 0.446 418 E N 0.270 120.250 120.200 -0.367 0.000 2.072 418 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 418 E C 2.091 178.502 176.600 -0.316 0.000 0.985 418 E CA 1.084 57.315 56.400 -0.280 0.000 0.801 418 E CB -0.179 29.381 29.700 -0.233 0.000 0.750 418 E HN 0.229 nan 8.360 nan 0.000 0.452 419 S N 0.793 116.255 115.700 -0.397 0.000 2.368 419 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 419 S C 1.975 176.343 174.600 -0.386 0.000 1.030 419 S CA 1.050 59.026 58.200 -0.373 0.000 0.999 419 S CB -0.112 62.924 63.200 -0.273 0.000 0.844 419 S HN 0.250 nan 8.310 nan 0.000 0.459 420 M N 0.908 120.224 119.600 -0.473 0.000 2.319 420 M HA -0.002 4.477 4.480 -0.002 0.000 0.265 420 M C 1.771 178.056 176.300 -0.025 0.000 1.068 420 M CA 1.039 56.169 55.300 -0.283 0.000 1.118 420 M CB -0.820 31.530 32.600 -0.417 0.000 1.395 420 M HN 0.363 nan 8.290 nan 0.000 0.435 421 L N -2.128 119.027 121.223 -0.113 0.000 2.591 421 L HA 0.248 4.587 4.340 -0.002 0.000 0.228 421 L C 0.560 177.391 176.870 -0.064 0.000 1.133 421 L CA 0.109 54.925 54.840 -0.040 0.000 0.880 421 L CB -1.252 40.769 42.059 -0.063 0.000 1.033 421 L HN -0.177 nan 8.230 nan 0.000 0.450 422 T N 2.523 117.003 114.554 -0.124 0.000 2.902 422 T HA 0.470 4.819 4.350 -0.002 0.000 0.301 422 T C -0.182 174.442 174.700 -0.127 0.000 1.012 422 T CA 0.511 62.518 62.100 -0.155 0.000 1.151 422 T CB 0.525 69.260 68.868 -0.223 0.000 0.946 422 T HN 0.182 nan 8.240 nan 0.000 0.542 423 L N 2.567 123.710 121.223 -0.134 0.000 2.505 423 L HA 0.573 4.911 4.340 -0.002 0.000 0.266 423 L C 0.718 177.498 176.870 -0.150 0.000 0.954 423 L CA -0.748 54.010 54.840 -0.137 0.000 0.852 423 L CB 1.730 43.704 42.059 -0.142 0.000 1.282 423 L HN 0.977 nan 8.230 nan 0.000 0.403 436 P HA 0.375 nan 4.420 nan 0.000 0.271 436 P C -0.849 176.544 177.300 0.155 0.000 1.220 436 P CA -0.233 62.924 63.100 0.095 0.000 0.768 436 P CB 0.715 32.487 31.700 0.120 0.000 0.848 437 L N 5.356 126.681 121.223 0.170 0.000 2.287 437 L HA 0.421 4.760 4.340 -0.002 0.000 0.287 437 L C -1.401 175.617 176.870 0.247 0.000 1.022 437 L CA -0.671 54.320 54.840 0.252 0.000 0.814 437 L CB 0.177 42.396 42.059 0.267 0.000 1.217 437 L HN 0.233 nan 8.230 nan 0.000 0.420 438 Y N 5.674 126.084 120.300 0.183 0.000 2.331 438 Y HA 0.559 5.108 4.550 -0.001 0.000 0.338 438 Y C -0.429 175.548 175.900 0.129 0.000 0.976 438 Y CA -0.580 57.549 58.100 0.049 0.000 1.137 438 Y CB 1.363 39.687 38.460 -0.227 0.000 1.172 438 Y HN 0.397 nan 8.280 nan 0.000 0.478 439 L N 5.583 127.046 121.223 0.400 0.000 2.296 439 L HA 0.554 4.893 4.340 -0.002 0.000 0.286 439 L C -0.619 176.252 176.870 0.001 0.000 1.023 439 L CA -0.611 54.400 54.840 0.285 0.000 0.812 439 L CB 1.401 43.726 42.059 0.444 0.000 1.223 439 L HN 0.544 nan 8.230 nan 0.000 0.421 440 I N 3.853 124.263 120.570 -0.267 0.000 2.312 440 I HA 0.333 4.502 4.170 -0.002 0.000 0.290 440 I C -1.046 174.676 176.117 -0.658 0.000 1.008 440 I CA -0.445 60.650 61.300 -0.343 0.000 1.226 440 I CB 1.019 38.826 38.000 -0.321 0.000 1.371 440 I HN 0.477 nan 8.210 nan 0.000 0.468 441 Y N 8.350 128.281 120.300 -0.614 0.000 2.401 441 Y HA 0.427 4.976 4.550 -0.001 0.000 0.330 441 Y C -2.717 173.141 175.900 -0.069 0.000 1.071 441 Y CA -2.233 55.514 58.100 -0.589 0.000 1.049 441 Y CB 2.341 40.244 38.460 -0.928 0.000 1.239 441 Y HN 0.376 nan 8.280 nan 0.000 0.437 442 P HA 0.025 nan 4.420 nan 0.000 0.264 442 P C -0.690 176.548 177.300 -0.104 0.000 1.183 442 P CA 0.443 63.326 63.100 -0.362 0.000 0.763 442 P CB 0.710 32.071 31.700 -0.565 0.000 0.807 443 S N 1.650 117.340 115.700 -0.017 0.000 2.681 443 S HA 0.173 4.642 4.470 -0.002 0.000 0.270 443 S C 1.327 175.923 174.600 -0.006 0.000 1.209 443 S CA -0.630 57.517 58.200 -0.087 0.000 0.988 443 S CB 0.248 63.198 63.200 -0.416 0.000 1.006 443 S HN 0.149 nan 8.310 nan 0.000 0.558 444 V N 1.274 121.212 119.914 0.039 0.000 2.287 444 V HA -0.131 3.987 4.120 -0.002 0.000 0.248 444 V C 2.840 178.922 176.094 -0.020 0.000 1.053 444 V CA 2.102 64.448 62.300 0.076 0.000 1.027 444 V CB -1.095 30.732 31.823 0.006 0.000 0.646 444 V HN 0.829 nan 8.190 nan 0.000 0.447 445 E N 0.457 120.623 120.200 -0.057 0.000 2.097 445 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 445 E C 2.054 178.584 176.600 -0.117 0.000 1.000 445 E CA 1.635 57.987 56.400 -0.079 0.000 0.804 445 E CB -0.660 28.995 29.700 -0.075 0.000 0.740 445 E HN 0.743 nan 8.360 nan 0.000 0.454 446 N N -0.203 118.427 118.700 -0.116 0.000 2.069 446 N HA -0.153 4.586 4.740 -0.002 0.000 0.191 446 N C 1.935 177.322 175.510 -0.204 0.000 1.031 446 N CA 1.467 54.448 53.050 -0.115 0.000 0.852 446 N CB 0.023 38.463 38.487 -0.078 0.000 1.018 446 N HN -0.042 nan 8.380 nan 0.000 0.423 447 V N 1.097 120.840 119.914 -0.284 0.000 2.323 447 V HA -0.178 3.941 4.120 -0.002 0.000 0.244 447 V C 2.321 178.146 176.094 -0.448 0.000 1.041 447 V CA 1.359 63.382 62.300 -0.462 0.000 1.025 447 V CB -0.549 30.806 31.823 -0.781 0.000 0.656 447 V HN 0.285 nan 8.190 nan 0.000 0.451 448 R N 0.706 120.968 120.500 -0.396 0.000 2.103 448 R HA -0.205 4.134 4.340 -0.002 0.000 0.242 448 R C 1.984 178.019 176.300 -0.441 0.000 1.142 448 R CA 2.194 57.946 56.100 -0.580 0.000 0.960 448 R CB -0.337 29.759 30.300 -0.340 0.000 0.858 448 R HN 0.681 nan 8.270 nan 0.000 0.439 449 T N -1.752 112.630 114.554 -0.287 0.000 3.145 449 T HA 0.142 4.491 4.350 -0.002 0.000 0.255 449 T C 0.631 175.209 174.700 -0.204 0.000 1.039 449 T CA -0.017 61.948 62.100 -0.224 0.000 0.928 449 T CB 0.155 68.930 68.868 -0.156 0.000 1.029 449 T HN 0.247 nan 8.240 nan 0.000 0.554 450 S N 0.942 116.505 115.700 -0.229 0.000 2.606 450 S HA 0.348 4.817 4.470 -0.002 0.000 0.257 450 S C 1.366 175.869 174.600 -0.162 0.000 1.327 450 S CA -0.819 57.269 58.200 -0.187 0.000 0.984 450 S CB 0.307 63.372 63.200 -0.227 0.000 0.941 450 S HN 0.268 nan 8.310 nan 0.000 0.576 451 L N 0.423 121.576 121.223 -0.117 0.000 2.131 451 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 451 L C 2.694 179.596 176.870 0.054 0.000 1.092 451 L CA 1.639 56.440 54.840 -0.065 0.000 0.759 451 L CB -0.644 41.375 42.059 -0.066 0.000 0.903 451 L HN 0.776 nan 8.230 nan 0.000 0.435 452 E N -0.583 119.626 120.200 0.015 0.000 2.250 452 E HA 0.130 4.479 4.350 -0.002 0.000 0.192 452 E C 1.252 177.931 176.600 0.132 0.000 0.986 452 E CA 0.402 56.861 56.400 0.098 0.000 0.849 452 E CB 0.157 29.851 29.700 -0.010 0.000 0.797 452 E HN 0.472 nan 8.360 nan 0.000 0.482 453 G N 0.722 109.489 108.800 -0.054 0.000 2.553 453 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.242 453 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.242 453 G C 0.294 175.046 174.900 -0.246 0.000 1.277 453 G CA 0.135 45.133 45.100 -0.170 0.000 0.910 453 G HN 0.153 nan 8.290 nan 0.000 0.576 454 Y N 1.632 121.855 120.300 -0.129 0.000 2.193 454 Y HA -0.022 4.527 4.550 -0.002 0.000 0.285 454 Y C 0.768 176.315 175.900 -0.589 0.000 1.166 454 Y CA 2.435 60.317 58.100 -0.363 0.000 1.181 454 Y CB -1.610 36.878 38.460 0.046 0.000 0.976 454 Y HN 0.346 nan 8.280 nan 0.000 0.520 455 P HA -0.154 nan 4.420 nan 0.000 0.223 455 P C 1.334 178.584 177.300 -0.084 0.000 1.144 455 P CA 1.807 64.973 63.100 0.110 0.000 0.783 455 P CB -0.162 31.685 31.700 0.245 0.000 0.771 456 A N 0.119 122.794 122.820 -0.242 0.000 1.978 456 A HA -0.112 4.206 4.320 -0.002 0.000 0.220 456 A C 2.416 179.733 177.584 -0.445 0.000 1.170 456 A CA 1.933 53.782 52.037 -0.314 0.000 0.636 456 A CB -1.841 16.922 19.000 -0.395 0.000 0.810 456 A HN 0.303 nan 8.150 nan 0.000 0.448 457 G N -0.806 107.512 108.800 -0.802 0.000 2.559 457 G HA2 0.096 4.055 3.960 -0.002 0.000 0.216 457 G HA3 0.096 4.055 3.960 -0.002 0.000 0.216 457 G C 1.310 176.328 174.900 0.197 0.000 1.126 457 G CA 1.009 45.572 45.100 -0.895 0.000 0.778 457 G HN 0.698 nan 8.290 nan 0.000 0.543 458 G N 0.134 109.071 108.800 0.228 0.000 2.509 458 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.218 458 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.218 458 G C 1.495 176.659 174.900 0.439 0.000 1.124 458 G CA 1.033 46.488 45.100 0.592 0.000 0.776 458 G HN 0.396 nan 8.290 nan 0.000 0.547 459 S N -0.368 115.449 115.700 0.195 0.000 2.575 459 S HA 0.381 4.850 4.470 -0.002 0.000 0.237 459 S C 0.205 174.868 174.600 0.105 0.000 0.975 459 S CA -0.320 57.965 58.200 0.143 0.000 0.960 459 S CB 0.234 63.478 63.200 0.074 0.000 0.822 459 S HN 0.177 nan 8.310 nan 0.000 0.472 460 L N 2.885 124.174 121.223 0.111 0.000 2.495 460 L HA 0.336 4.675 4.340 -0.002 0.000 0.248 460 L C -2.464 174.529 176.870 0.205 0.000 1.229 460 L CA -1.553 53.394 54.840 0.178 0.000 0.942 460 L CB 1.414 43.542 42.059 0.116 0.000 1.242 460 L HN -0.125 nan 8.230 nan 0.000 0.484 461 P HA -0.051 nan 4.420 nan 0.000 0.226 461 P C -0.530 176.398 177.300 -0.619 0.000 1.758 461 P CA -0.156 62.221 63.100 -1.205 0.000 0.896 461 P CB -0.349 30.596 31.700 -1.260 0.000 1.784 462 Y N 2.395 122.586 120.300 -0.182 0.000 2.480 462 Y HA 0.240 4.788 4.550 -0.002 0.000 0.341 462 Y C 0.634 176.622 175.900 0.147 0.000 1.031 462 Y CA -1.295 56.808 58.100 0.005 0.000 1.295 462 Y CB 0.253 38.780 38.460 0.113 0.000 1.162 462 Y HN 0.045 nan 8.280 nan 0.000 0.523 463 S N 5.176 121.055 115.700 0.299 0.000 2.578 463 S HA 0.243 4.712 4.470 -0.002 0.000 0.283 463 S C 1.047 175.647 174.600 -0.001 0.000 1.195 463 S CA -0.830 57.553 58.200 0.306 0.000 1.050 463 S CB 1.224 64.666 63.200 0.404 0.000 1.012 463 S HN 0.693 nan 8.310 nan 0.000 0.511 464 I N 2.627 123.188 120.570 -0.014 0.000 2.264 464 I HA -0.170 3.998 4.170 -0.002 0.000 0.248 464 I C 2.284 178.365 176.117 -0.060 0.000 1.111 464 I CA 1.836 63.078 61.300 -0.096 0.000 1.382 464 I CB -0.638 37.316 38.000 -0.076 0.000 1.060 464 I HN 0.847 nan 8.210 nan 0.000 0.418 465 Q N -0.374 119.428 119.800 0.002 0.000 2.112 465 Q HA -0.190 4.149 4.340 -0.002 0.000 0.206 465 Q C 2.179 178.189 176.000 0.017 0.000 0.987 465 Q CA 2.713 58.526 55.803 0.018 0.000 0.858 465 Q CB -0.812 27.958 28.738 0.052 0.000 0.905 465 Q HN 0.506 nan 8.270 nan 0.000 0.420 466 T N 0.202 114.778 114.554 0.038 0.000 2.732 466 T HA -0.031 4.318 4.350 -0.002 0.000 0.261 466 T C 1.910 176.632 174.700 0.038 0.000 1.040 466 T CA 1.064 63.209 62.100 0.076 0.000 1.145 466 T CB -0.508 68.484 68.868 0.208 0.000 0.866 466 T HN 0.398 nan 8.240 nan 0.000 0.427 467 A N 2.389 125.132 122.820 -0.128 0.000 1.940 467 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 467 A C 2.219 179.765 177.584 -0.063 0.000 1.176 467 A CA 1.963 53.886 52.037 -0.191 0.000 0.631 467 A CB -0.648 18.013 19.000 -0.565 0.000 0.814 467 A HN 0.787 nan 8.150 nan 0.000 0.446 468 E N -0.141 120.022 120.200 -0.060 0.000 2.268 468 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 468 E C 1.548 178.134 176.600 -0.023 0.000 0.995 468 E CA 1.105 57.485 56.400 -0.035 0.000 0.836 468 E CB -0.239 29.445 29.700 -0.027 0.000 0.763 468 E HN 0.585 nan 8.360 nan 0.000 0.491 469 K N 0.516 120.907 120.400 -0.016 0.000 2.366 469 K HA -0.059 4.260 4.320 -0.002 0.000 0.198 469 K C 1.026 177.645 176.600 0.032 0.000 1.044 469 K CA 0.951 57.248 56.287 0.017 0.000 0.973 469 K CB 0.171 32.688 32.500 0.028 0.000 0.767 469 K HN 0.377 nan 8.250 nan 0.000 0.475 470 Q N -1.187 118.551 119.800 -0.104 0.000 2.248 470 Q HA 0.210 4.549 4.340 -0.002 0.000 0.324 470 Q C -0.180 175.353 176.000 -0.778 0.000 0.867 470 Q CA -0.174 55.407 55.803 -0.370 0.000 1.101 470 Q CB -0.020 28.437 28.738 -0.468 0.000 1.328 470 Q HN -0.048 nan 8.270 nan 0.000 0.408 471 N N 1.453 119.904 118.700 -0.415 0.000 2.334 471 N HA -0.161 4.577 4.740 -0.002 0.000 0.187 471 N C 1.348 176.579 175.510 -0.465 0.000 1.016 471 N CA 2.397 55.164 53.050 -0.472 0.000 0.879 471 N CB -0.036 38.378 38.487 -0.121 0.000 0.965 471 N HN 0.709 nan 8.380 nan 0.000 0.438 472 W N 0.125 121.301 121.300 -0.207 0.000 2.338 472 W HA -0.162 4.498 4.660 -0.000 0.000 0.304 472 W C 1.514 177.994 176.519 -0.064 0.000 1.212 472 W CA 0.159 57.449 57.345 -0.092 0.000 1.264 472 W CB -1.267 28.185 29.460 -0.013 0.000 1.142 472 W HN 0.102 nan 8.180 nan 0.000 0.512 473 L N 2.002 122.603 121.223 -1.036 0.000 2.129 473 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 473 L C 2.418 179.066 176.870 -0.370 0.000 1.087 473 L CA 2.217 56.556 54.840 -0.835 0.000 0.757 473 L CB -1.209 40.092 42.059 -1.263 0.000 0.896 473 L HN 0.101 nan 8.230 nan 0.000 0.434 474 H N -1.722 117.039 119.070 -0.515 0.000 2.555 474 H HA 0.042 4.597 4.556 -0.001 0.000 0.269 474 H C 1.952 177.120 175.328 -0.267 0.000 0.988 474 H CA 0.524 56.174 56.048 -0.664 0.000 1.178 474 H CB -0.003 29.495 29.762 -0.441 0.000 1.373 474 H HN 0.472 nan 8.280 nan 0.000 0.588 475 S N 0.026 115.716 115.700 -0.017 0.000 2.522 475 S HA -0.111 4.358 4.470 -0.002 0.000 0.227 475 S C 1.098 175.620 174.600 -0.130 0.000 0.986 475 S CA 0.458 58.614 58.200 -0.073 0.000 0.929 475 S CB -0.251 62.883 63.200 -0.110 0.000 0.769 475 S HN 0.451 nan 8.310 nan 0.000 0.529 476 Y N 0.684 121.046 120.300 0.103 0.000 2.546 476 Y HA 0.355 4.904 4.550 -0.002 0.000 0.287 476 Y C 0.599 176.729 175.900 0.383 0.000 1.158 476 Y CA -0.593 57.659 58.100 0.253 0.000 1.307 476 Y CB -0.239 38.428 38.460 0.344 0.000 1.036 476 Y HN 0.202 nan 8.280 nan 0.000 0.532 477 F N -0.103 119.789 119.950 -0.097 0.000 2.399 477 F HA 0.276 4.802 4.527 -0.002 0.000 0.342 477 F C 0.104 175.537 175.800 -0.610 0.000 1.106 477 F CA -0.549 57.237 58.000 -0.357 0.000 1.196 477 F CB 0.575 39.081 39.000 -0.824 0.000 1.163 477 F HN 0.017 nan 8.300 nan 0.000 0.547 478 H N 0.992 119.990 119.070 -0.121 0.000 2.821 478 H HA 0.336 4.891 4.556 -0.002 0.000 0.373 478 H C -0.836 174.619 175.328 0.212 0.000 1.165 478 H CA -1.123 54.980 56.048 0.091 0.000 1.154 478 H CB 1.473 31.309 29.762 0.123 0.000 1.765 478 H HN 0.408 nan 8.280 nan 0.000 0.549 479 K N 0.817 121.459 120.400 0.403 0.000 2.219 479 K HA 0.019 4.338 4.320 -0.002 0.000 0.258 479 K C -0.340 176.353 176.600 0.155 0.000 1.008 479 K CA -0.518 55.945 56.287 0.294 0.000 0.928 479 K CB 1.230 33.830 32.500 0.167 0.000 0.983 479 K HN 0.491 nan 8.250 nan 0.000 0.484 480 W N 2.325 123.573 121.300 -0.085 0.000 2.356 480 W HA 0.138 4.797 4.660 -0.002 0.000 0.311 480 W C -0.722 175.731 176.519 -0.110 0.000 1.328 480 W CA 0.202 57.451 57.345 -0.159 0.000 1.251 480 W CB 1.051 30.382 29.460 -0.215 0.000 1.280 480 W HN 0.436 nan 8.180 nan 0.000 0.524 481 S N 4.582 119.836 115.700 -0.743 0.000 2.614 481 S HA 0.686 5.155 4.470 -0.002 0.000 0.275 481 S C -0.650 173.471 174.600 -0.798 0.000 1.161 481 S CA -0.220 57.619 58.200 -0.602 0.000 0.969 481 S CB 1.340 64.364 63.200 -0.294 0.000 1.059 481 S HN 0.698 nan 8.310 nan 0.000 0.482 482 A N 4.124 126.550 122.820 -0.657 0.000 3.045 482 A HA 0.398 4.717 4.320 -0.002 0.000 0.244 482 A C 0.921 178.319 177.584 -0.310 0.000 0.917 482 A CA -0.333 51.398 52.037 -0.508 0.000 1.075 482 A CB 0.096 18.753 19.000 -0.572 0.000 1.202 482 A HN 0.731 nan 8.150 nan 0.000 0.486 483 E N -0.134 119.916 120.200 -0.249 0.000 2.097 483 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 483 E C 1.924 178.438 176.600 -0.144 0.000 1.000 483 E CA 1.836 58.122 56.400 -0.189 0.000 0.804 483 E CB -0.437 29.185 29.700 -0.130 0.000 0.740 483 E HN 0.622 nan 8.360 nan 0.000 0.454 484 T N 0.780 115.270 114.554 -0.108 0.000 2.721 484 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 484 T C 1.759 176.472 174.700 0.021 0.000 1.038 484 T CA 2.153 64.241 62.100 -0.021 0.000 1.145 484 T CB -0.097 68.763 68.868 -0.014 0.000 0.858 484 T HN 0.263 nan 8.240 nan 0.000 0.459 485 S N -1.141 114.485 115.700 -0.123 0.000 2.578 485 S HA 0.473 4.942 4.470 -0.002 0.000 0.231 485 S C 1.454 175.835 174.600 -0.365 0.000 0.994 485 S CA 0.516 58.611 58.200 -0.176 0.000 0.956 485 S CB 0.183 63.109 63.200 -0.456 0.000 0.870 485 S HN 1.003 nan 8.310 nan 0.000 0.494 486 G N 1.921 110.370 108.800 -0.586 0.000 2.249 486 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.273 486 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.273 486 G C 0.373 174.959 174.900 -0.523 0.000 1.036 486 G CA 0.308 44.797 45.100 -1.019 0.000 0.824 486 G HN 0.570 nan 8.290 nan 0.000 0.504 487 R N -0.541 119.787 120.500 -0.286 0.000 2.629 487 R HA 0.280 4.619 4.340 -0.002 0.000 0.408 487 R C 1.979 178.327 176.300 0.081 0.000 1.057 487 R CA 0.399 56.450 56.100 -0.082 0.000 1.119 487 R CB 0.270 30.573 30.300 0.006 0.000 1.403 487 R HN 0.231 nan 8.270 nan 0.000 0.576 488 S N 1.193 116.845 115.700 -0.081 0.000 2.419 488 S HA -0.085 4.384 4.470 -0.002 0.000 0.235 488 S C 1.255 175.920 174.600 0.108 0.000 1.019 488 S CA 1.114 59.280 58.200 -0.056 0.000 0.982 488 S CB -0.044 63.066 63.200 -0.149 0.000 0.789 488 S HN 0.391 nan 8.310 nan 0.000 0.490 489 N N 0.863 119.577 118.700 0.024 0.000 2.236 489 N HA 0.229 4.968 4.740 -0.002 0.000 0.196 489 N C -0.074 175.412 175.510 -0.040 0.000 1.114 489 N CA 0.109 53.147 53.050 -0.022 0.000 0.859 489 N CB 0.359 38.803 38.487 -0.071 0.000 0.982 489 N HN 0.254 nan 8.380 nan 0.000 0.493 490 A N 1.757 124.584 122.820 0.012 0.000 2.366 490 A HA 0.390 4.709 4.320 -0.002 0.000 0.322 490 A C 0.498 177.980 177.584 -0.170 0.000 1.397 490 A CA -0.486 51.513 52.037 -0.063 0.000 0.984 490 A CB 0.128 19.102 19.000 -0.042 0.000 1.149 490 A HN -0.033 nan 8.150 nan 0.000 0.540 491 M N 4.000 123.413 119.600 -0.312 0.000 2.250 491 M HA 0.146 4.625 4.480 -0.002 0.000 0.337 491 M C -2.169 173.720 176.300 -0.684 0.000 1.161 491 M CA -2.149 52.808 55.300 -0.572 0.000 1.088 491 M CB -0.230 32.086 32.600 -0.473 0.000 1.639 491 M HN 0.382 nan 8.290 nan 0.000 0.447 492 P HA 0.078 nan 4.420 nan 0.000 0.276 492 P C -0.122 176.908 177.300 -0.450 0.000 1.235 492 P CA 0.278 62.806 63.100 -0.953 0.000 0.772 492 P CB 0.644 31.432 31.700 -1.520 0.000 0.871 493 H N 2.983 121.847 119.070 -0.342 0.000 2.986 493 H HA 0.294 4.849 4.556 -0.002 0.000 0.267 493 H C 0.615 175.880 175.328 -0.105 0.000 1.072 493 H CA -0.486 55.444 56.048 -0.197 0.000 1.202 493 H CB 0.703 30.361 29.762 -0.173 0.000 1.535 493 H HN 0.345 nan 8.280 nan 0.000 0.522 494 I N 2.513 123.044 120.570 -0.064 0.000 2.892 494 I HA -0.019 4.150 4.170 -0.002 0.000 0.287 494 I C -0.716 175.409 176.117 0.013 0.000 1.205 494 I CA 0.194 61.522 61.300 0.047 0.000 1.409 494 I CB 0.336 38.447 38.000 0.184 0.000 1.367 494 I HN 0.049 nan 8.210 nan 0.000 0.597 495 K N 4.890 125.358 120.400 0.114 0.000 2.397 495 K HA 0.541 4.860 4.320 -0.002 0.000 0.253 495 K C -0.962 175.751 176.600 0.189 0.000 0.932 495 K CA -0.644 55.720 56.287 0.128 0.000 0.795 495 K CB 2.087 34.728 32.500 0.235 0.000 1.159 495 K HN 0.649 nan 8.250 nan 0.000 0.424 496 T N -1.132 113.416 114.554 -0.011 0.000 2.900 496 T HA 0.706 5.055 4.350 -0.002 0.000 0.303 496 T C -1.194 173.277 174.700 -0.382 0.000 1.142 496 T CA -0.855 61.218 62.100 -0.045 0.000 1.007 496 T CB 0.679 69.579 68.868 0.055 0.000 1.156 496 T HN 0.401 nan 8.240 nan 0.000 0.490 497 Y N 1.137 121.400 120.300 -0.061 0.000 2.534 497 Y HA 0.762 5.311 4.550 -0.002 0.000 0.345 497 Y C 0.011 175.758 175.900 -0.254 0.000 1.031 497 Y CA -1.260 56.856 58.100 0.028 0.000 1.022 497 Y CB 2.463 41.094 38.460 0.284 0.000 1.292 497 Y HN 1.101 nan 8.280 nan 0.000 0.459 498 M N 0.805 120.213 119.600 -0.320 0.000 2.949 498 M HA 0.726 5.205 4.480 -0.002 0.000 0.270 498 M C -1.901 173.877 176.300 -0.870 0.000 1.221 498 M CA -0.985 53.857 55.300 -0.763 0.000 0.818 498 M CB 2.702 35.105 32.600 -0.328 0.000 1.635 498 M HN 0.497 nan 8.290 nan 0.000 0.492 499 R N 1.141 121.077 120.500 -0.941 0.000 2.547 499 R HA 0.597 4.936 4.340 -0.002 0.000 0.280 499 R C -2.977 173.200 176.300 -0.207 0.000 1.630 499 R CA -1.226 54.517 56.100 -0.595 0.000 1.470 499 R CB 1.018 30.824 30.300 -0.824 0.000 1.178 499 R HN 0.405 nan 8.270 nan 0.000 0.591 500 P HA 0.177 nan 4.420 nan 0.000 0.276 500 P C -0.536 176.410 177.300 -0.589 0.000 1.252 500 P CA -0.400 62.517 63.100 -0.304 0.000 0.802 500 P CB 1.119 32.617 31.700 -0.337 0.000 1.035 501 S N 1.180 116.257 115.700 -1.038 0.000 2.608 501 S HA 0.183 4.652 4.470 -0.002 0.000 0.261 501 S C -1.707 172.158 174.600 -1.224 0.000 1.314 501 S CA -0.737 56.360 58.200 -1.839 0.000 0.992 501 S CB -0.790 61.506 63.200 -1.506 0.000 0.935 501 S HN 0.280 nan 8.310 nan 0.000 0.564 502 P HA -0.070 nan 4.420 nan 0.000 0.219 502 P C 0.547 177.547 177.300 -0.499 0.000 1.146 502 P CA 1.295 64.011 63.100 -0.640 0.000 0.808 502 P CB -0.177 31.297 31.700 -0.377 0.000 0.779 503 D N -2.297 117.856 120.400 -0.410 0.000 2.340 503 D HA -0.016 4.622 4.640 -0.002 0.000 0.217 503 D C 0.313 176.615 176.300 0.003 0.000 1.081 503 D CA -0.622 53.300 54.000 -0.131 0.000 0.842 503 D CB -1.062 39.682 40.800 -0.093 0.000 0.934 503 D HN 0.110 nan 8.370 nan 0.000 0.511 504 F N 0.174 119.964 119.950 -0.266 0.000 3.006 504 F HA -0.309 4.217 4.527 -0.002 0.000 0.289 504 F C 1.731 177.422 175.800 -0.182 0.000 0.772 504 F CA 0.835 58.694 58.000 -0.235 0.000 1.162 504 F CB -2.403 36.471 39.000 -0.209 0.000 1.382 504 F HN 0.198 nan 8.300 nan 0.000 0.406 505 S N -0.902 114.755 115.700 -0.071 0.000 2.501 505 S HA 0.087 4.556 4.470 -0.002 0.000 0.220 505 S C 0.652 175.221 174.600 -0.052 0.000 0.997 505 S CA 0.643 58.814 58.200 -0.048 0.000 0.919 505 S CB 0.246 63.415 63.200 -0.053 0.000 0.778 505 S HN 0.580 nan 8.310 nan 0.000 0.523 506 K N 0.772 121.103 120.400 -0.114 0.000 2.495 506 K HA 0.739 5.058 4.320 -0.002 0.000 0.268 506 K C -1.172 175.395 176.600 -0.054 0.000 1.008 506 K CA -1.280 54.986 56.287 -0.035 0.000 0.882 506 K CB 1.578 34.091 32.500 0.021 0.000 1.443 506 K HN 0.304 nan 8.250 nan 0.000 0.447 507 I N -3.266 117.353 120.570 0.080 0.000 2.686 507 I HA 0.552 4.721 4.170 -0.002 0.000 0.295 507 I C 0.276 176.480 176.117 0.145 0.000 1.114 507 I CA -0.997 60.357 61.300 0.090 0.000 1.038 507 I CB 2.425 40.438 38.000 0.022 0.000 1.238 507 I HN 0.768 nan 8.210 nan 0.000 0.420 508 A N 4.998 127.895 122.820 0.128 0.000 2.067 508 A HA 0.263 4.581 4.320 -0.002 0.000 0.217 508 A C 0.305 177.972 177.584 0.138 0.000 1.156 508 A CA 0.832 52.897 52.037 0.047 0.000 0.683 508 A CB -0.064 18.932 19.000 -0.007 0.000 0.808 508 A HN 0.926 nan 8.150 nan 0.000 0.455 509 W N -4.734 116.603 121.300 0.062 0.000 2.986 509 W HA 0.572 5.231 4.660 -0.002 0.000 0.345 509 W C -2.345 174.276 176.519 0.170 0.000 1.191 509 W CA -1.685 55.735 57.345 0.125 0.000 1.170 509 W CB 0.102 29.601 29.460 0.064 0.000 1.438 509 W HN 0.005 nan 8.180 nan 0.000 0.567 510 F N 2.640 122.806 119.950 0.361 0.000 2.596 510 F HA 0.666 5.192 4.527 -0.001 0.000 0.311 510 F C -1.850 174.211 175.800 0.434 0.000 1.116 510 F CA -0.977 57.077 58.000 0.090 0.000 0.957 510 F CB 1.835 40.376 39.000 -0.764 0.000 1.250 510 F HN 0.302 nan 8.300 nan 0.000 0.444 511 L N 7.421 128.686 121.223 0.070 0.000 2.356 511 L HA 0.783 5.122 4.340 -0.002 0.000 0.277 511 L C -1.878 175.080 176.870 0.146 0.000 0.996 511 L CA -0.791 54.207 54.840 0.263 0.000 0.822 511 L CB 1.635 43.940 42.059 0.409 0.000 1.256 511 L HN 0.482 nan 8.230 nan 0.000 0.413 512 V N 5.379 125.521 119.914 0.381 0.000 2.513 512 V HA 0.888 5.007 4.120 -0.002 0.000 0.299 512 V C -0.451 175.858 176.094 0.358 0.000 1.035 512 V CA 0.484 63.053 62.300 0.448 0.000 0.889 512 V CB 1.788 34.046 31.823 0.725 0.000 0.988 512 V HN 1.058 nan 8.190 nan 0.000 0.440 513 T N 2.424 117.174 114.554 0.326 0.000 2.739 513 T HA 0.302 4.651 4.350 -0.002 0.000 0.303 513 T C 0.765 175.556 174.700 0.151 0.000 1.389 513 T CA 0.234 62.459 62.100 0.209 0.000 1.001 513 T CB 1.578 70.563 68.868 0.195 0.000 1.436 513 T HN 1.024 nan 8.240 nan 0.000 0.500 514 S N 0.728 116.451 115.700 0.038 0.000 2.528 514 S HA 0.386 4.855 4.470 -0.002 0.000 0.219 514 S C 1.072 175.737 174.600 0.108 0.000 0.985 514 S CA 0.292 58.489 58.200 -0.005 0.000 0.914 514 S CB -0.289 62.815 63.200 -0.161 0.000 0.776 514 S HN 1.074 nan 8.310 nan 0.000 0.526 515 A N 2.838 125.664 122.820 0.011 0.000 2.438 515 A HA 0.378 4.697 4.320 -0.002 0.000 0.280 515 A C 0.469 178.142 177.584 0.149 0.000 1.160 515 A CA -0.548 51.399 52.037 -0.151 0.000 0.821 515 A CB -0.094 18.395 19.000 -0.851 0.000 1.101 515 A HN 0.430 nan 8.150 nan 0.000 0.515 516 N N 0.718 119.464 118.700 0.077 0.000 2.366 516 N HA 0.175 4.914 4.740 -0.002 0.000 0.277 516 N C -0.332 175.282 175.510 0.173 0.000 1.275 516 N CA -0.421 52.731 53.050 0.170 0.000 0.964 516 N CB 0.446 38.933 38.487 -0.001 0.000 1.167 516 N HN 0.568 nan 8.380 nan 0.000 0.568 517 L N 1.190 122.334 121.223 -0.133 0.000 2.375 517 L HA 0.194 4.533 4.340 -0.002 0.000 0.276 517 L C -0.401 176.292 176.870 -0.295 0.000 1.162 517 L CA 0.253 54.899 54.840 -0.323 0.000 0.991 517 L CB -0.926 40.453 42.059 -1.133 0.000 1.315 517 L HN 0.549 nan 8.230 nan 0.000 0.431 518 S N 1.300 116.916 115.700 -0.139 0.000 2.550 518 S HA 0.456 4.925 4.470 -0.002 0.000 0.270 518 S C 0.487 174.882 174.600 -0.341 0.000 1.145 518 S CA -0.937 57.074 58.200 -0.315 0.000 0.852 518 S CB 1.485 64.535 63.200 -0.249 0.000 1.119 518 S HN 0.415 nan 8.310 nan 0.000 0.465 519 K N 0.981 120.983 120.400 -0.664 0.000 2.148 519 K HA 0.076 4.395 4.320 -0.002 0.000 0.204 519 K C 2.337 178.831 176.600 -0.177 0.000 1.050 519 K CA 1.395 57.354 56.287 -0.548 0.000 0.942 519 K CB -0.591 31.468 32.500 -0.736 0.000 0.724 519 K HN 0.713 nan 8.250 nan 0.000 0.446 520 A N 1.403 124.108 122.820 -0.192 0.000 1.917 520 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 520 A C 2.336 179.862 177.584 -0.097 0.000 1.182 520 A CA 2.254 54.221 52.037 -0.118 0.000 0.633 520 A CB -0.784 18.150 19.000 -0.112 0.000 0.819 520 A HN 0.358 nan 8.150 nan 0.000 0.448 521 A N -2.690 120.053 122.820 -0.128 0.000 1.935 521 A HA 0.070 4.389 4.320 -0.002 0.000 0.214 521 A C 1.898 179.382 177.584 -0.167 0.000 1.178 521 A CA 0.972 52.887 52.037 -0.203 0.000 0.640 521 A CB -0.562 18.245 19.000 -0.321 0.000 0.825 521 A HN 0.718 nan 8.150 nan 0.000 0.447 522 W N -0.882 120.487 121.300 0.113 0.000 2.872 522 W HA 0.405 5.064 4.660 -0.002 0.000 0.266 522 W C 1.045 177.822 176.519 0.430 0.000 1.276 522 W CA 1.017 58.549 57.345 0.311 0.000 1.471 522 W CB 0.448 30.189 29.460 0.468 0.000 1.071 522 W HN 0.614 nan 8.180 nan 0.000 0.619 523 G N 0.679 109.792 108.800 0.522 0.000 2.697 523 G HA2 0.315 4.274 3.960 -0.002 0.000 0.686 523 G HA3 0.315 4.274 3.960 -0.002 0.000 0.686 523 G C -1.266 173.983 174.900 0.581 0.000 1.179 523 G CA -0.769 44.588 45.100 0.428 0.000 0.765 523 G HN 0.494 nan 8.290 nan 0.000 0.649 524 A N 1.534 124.560 122.820 0.345 0.000 2.414 524 A HA 0.860 5.179 4.320 -0.002 0.000 0.306 524 A C -0.059 177.672 177.584 0.245 0.000 1.054 524 A CA -0.691 51.574 52.037 0.379 0.000 0.724 524 A CB 1.387 20.450 19.000 0.105 0.000 1.267 524 A HN 1.420 nan 8.150 nan 0.000 0.418 525 L N 2.245 123.635 121.223 0.279 0.000 2.360 525 L HA 0.295 4.634 4.340 -0.002 0.000 0.276 525 L C 0.572 177.498 176.870 0.093 0.000 1.121 525 L CA 0.262 55.188 54.840 0.145 0.000 0.845 525 L CB 0.599 42.764 42.059 0.176 0.000 1.143 525 L HN 0.797 nan 8.230 nan 0.000 0.452 526 E N 2.646 122.871 120.200 0.040 0.000 2.303 526 E HA 0.315 4.664 4.350 -0.002 0.000 0.254 526 E C -0.559 176.049 176.600 0.013 0.000 0.979 526 E CA -1.114 55.298 56.400 0.021 0.000 0.843 526 E CB 1.115 30.813 29.700 -0.003 0.000 1.245 526 E HN 0.282 nan 8.360 nan 0.000 0.413 527 K N 1.645 122.048 120.400 0.005 0.000 4.075 527 K HA -0.278 4.041 4.320 -0.002 0.000 0.278 527 K C -0.616 175.990 176.600 0.010 0.000 0.862 527 K CA 0.571 56.859 56.287 0.002 0.000 0.762 527 K CB -1.284 31.212 32.500 -0.007 0.000 1.660 527 K HN 0.615 nan 8.250 nan 0.000 0.437 528 N N -0.600 118.111 118.700 0.018 0.000 2.725 528 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 528 N C 0.553 176.083 175.510 0.032 0.000 1.103 528 N CA 1.832 54.896 53.050 0.023 0.000 0.707 528 N CB -0.981 37.516 38.487 0.016 0.000 1.043 528 N HN 0.911 nan 8.380 nan 0.000 0.553 529 G N -2.218 106.606 108.800 0.041 0.000 2.147 529 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.244 529 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.244 529 G C 0.773 175.693 174.900 0.034 0.000 1.005 529 G CA 1.375 46.508 45.100 0.055 0.000 0.713 529 G HN 1.056 nan 8.290 nan 0.000 0.515 530 T N -3.715 110.846 114.554 0.012 0.000 3.023 530 T HA 0.473 4.822 4.350 -0.002 0.000 0.253 530 T C 0.662 175.348 174.700 -0.023 0.000 1.038 530 T CA 0.971 63.071 62.100 0.000 0.000 0.962 530 T CB 0.671 69.542 68.868 0.005 0.000 1.018 530 T HN 0.518 nan 8.240 nan 0.000 0.521 531 Q N 0.580 120.361 119.800 -0.031 0.000 2.337 531 Q HA 0.635 4.974 4.340 -0.002 0.000 0.270 531 Q C -2.042 173.923 176.000 -0.059 0.000 1.043 531 Q CA -1.063 54.715 55.803 -0.041 0.000 0.794 531 Q CB 1.986 30.703 28.738 -0.035 0.000 1.281 531 Q HN 0.326 nan 8.270 nan 0.000 0.446 532 L N 4.338 125.525 121.223 -0.059 0.000 2.280 532 L HA 0.485 4.824 4.340 -0.002 0.000 0.287 532 L C -1.216 175.698 176.870 0.073 0.000 1.023 532 L CA -0.116 54.700 54.840 -0.040 0.000 0.819 532 L CB 1.410 43.361 42.059 -0.180 0.000 1.212 532 L HN 0.692 nan 8.230 nan 0.000 0.420 533 M N 6.709 126.342 119.600 0.055 0.000 2.129 533 M HA 0.459 4.938 4.480 -0.002 0.000 0.348 533 M C -1.395 174.945 176.300 0.067 0.000 1.116 533 M CA -0.291 55.021 55.300 0.020 0.000 1.022 533 M CB 0.901 33.487 32.600 -0.023 0.000 1.599 533 M HN 0.561 nan 8.290 nan 0.000 0.449 534 I N 5.046 125.657 120.570 0.068 0.000 2.465 534 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 534 I C 0.914 177.000 176.117 -0.052 0.000 1.014 534 I CA -0.438 60.891 61.300 0.048 0.000 1.093 534 I CB 2.063 40.132 38.000 0.115 0.000 1.267 534 I HN 0.697 nan 8.210 nan 0.000 0.431 535 R N 2.124 122.583 120.500 -0.068 0.000 2.254 535 R HA 0.245 4.584 4.340 -0.002 0.000 0.195 535 R C 0.052 176.276 176.300 -0.126 0.000 0.957 535 R CA 0.280 56.331 56.100 -0.082 0.000 1.024 535 R CB 0.285 30.566 30.300 -0.032 0.000 0.952 535 R HN 0.510 nan 8.270 nan 0.000 0.484 536 S N -0.601 115.004 115.700 -0.158 0.000 2.632 536 S HA 0.422 4.891 4.470 -0.002 0.000 0.289 536 S C -1.231 173.223 174.600 -0.243 0.000 1.115 536 S CA -0.748 57.364 58.200 -0.147 0.000 0.889 536 S CB 1.220 64.367 63.200 -0.088 0.000 1.116 536 S HN 0.027 nan 8.310 nan 0.000 0.486 537 Y N 1.661 121.913 120.300 -0.081 0.000 2.336 537 Y HA 0.466 5.015 4.550 -0.001 0.000 0.335 537 Y C 0.955 176.816 175.900 -0.064 0.000 1.046 537 Y CA -0.039 58.020 58.100 -0.067 0.000 1.198 537 Y CB 0.613 39.025 38.460 -0.080 0.000 1.182 537 Y HN 0.442 nan 8.280 nan 0.000 0.502 538 E N 2.717 122.964 120.200 0.078 0.000 2.429 538 E HA 0.630 4.979 4.350 -0.002 0.000 0.276 538 E C -1.809 174.722 176.600 -0.115 0.000 0.953 538 E CA -1.056 55.317 56.400 -0.045 0.000 0.787 538 E CB 3.211 32.809 29.700 -0.169 0.000 1.307 538 E HN 0.415 nan 8.360 nan 0.000 0.458 539 L N 0.038 121.160 121.223 -0.168 0.000 2.565 539 L HA 0.693 5.032 4.340 -0.002 0.000 0.261 539 L C -0.893 175.905 176.870 -0.120 0.000 0.932 539 L CA 0.012 54.708 54.840 -0.239 0.000 0.878 539 L CB 2.093 43.918 42.059 -0.390 0.000 1.333 539 L HN 0.665 nan 8.230 nan 0.000 0.409 540 G N 2.053 110.800 108.800 -0.088 0.000 2.695 540 G HA2 0.671 4.630 3.960 -0.002 0.000 0.290 540 G HA3 0.671 4.630 3.960 -0.002 0.000 0.290 540 G C -1.665 173.217 174.900 -0.030 0.000 1.410 540 G CA -0.160 44.945 45.100 0.009 0.000 0.844 540 G HN 0.979 nan 8.290 nan 0.000 0.478 541 V N -1.386 118.500 119.914 -0.046 0.000 2.495 541 V HA 0.831 4.949 4.120 -0.002 0.000 0.298 541 V C -0.667 175.268 176.094 -0.265 0.000 1.031 541 V CA -1.143 60.994 62.300 -0.271 0.000 0.871 541 V CB 1.335 32.745 31.823 -0.689 0.000 0.988 541 V HN 0.779 nan 8.190 nan 0.000 0.432 542 L N 5.266 126.366 121.223 -0.205 0.000 2.282 542 L HA 0.709 5.048 4.340 -0.002 0.000 0.288 542 L C -0.917 175.921 176.870 -0.053 0.000 1.033 542 L CA -0.148 54.674 54.840 -0.030 0.000 0.807 542 L CB 1.011 43.082 42.059 0.019 0.000 1.209 542 L HN 0.629 nan 8.230 nan 0.000 0.423 543 F N 6.125 126.267 119.950 0.320 0.000 2.361 543 F HA 0.477 5.003 4.527 -0.002 0.000 0.364 543 F C -0.181 175.952 175.800 0.555 0.000 1.120 543 F CA -0.429 57.831 58.000 0.433 0.000 1.102 543 F CB 0.749 39.979 39.000 0.383 0.000 1.183 543 F HN 0.212 nan 8.300 nan 0.000 0.476 544 L N 5.976 127.579 121.223 0.634 0.000 2.313 544 L HA 0.357 4.696 4.340 -0.002 0.000 0.283 544 L C -1.633 175.435 176.870 0.330 0.000 1.013 544 L CA -1.901 53.177 54.840 0.395 0.000 0.816 544 L CB 2.212 44.417 42.059 0.244 0.000 1.236 544 L HN 0.310 nan 8.230 nan 0.000 0.419 545 P HA -0.193 nan 4.420 nan 0.000 0.217 545 P C 1.530 178.847 177.300 0.028 0.000 1.148 545 P CA 1.247 64.136 63.100 -0.351 0.000 0.828 545 P CB 0.226 31.542 31.700 -0.641 0.000 0.783 546 S N -0.500 115.233 115.700 0.055 0.000 2.419 546 S HA -0.124 4.345 4.470 -0.002 0.000 0.233 546 S C 2.049 176.728 174.600 0.132 0.000 1.016 546 S CA 1.136 59.390 58.200 0.089 0.000 0.974 546 S CB -1.387 61.872 63.200 0.098 0.000 0.786 546 S HN 0.144 nan 8.310 nan 0.000 0.492 547 A N 1.332 124.269 122.820 0.195 0.000 2.119 547 A HA 0.321 4.640 4.320 -0.002 0.000 0.217 547 A C 2.002 179.677 177.584 0.152 0.000 1.153 547 A CA 0.763 52.897 52.037 0.161 0.000 0.692 547 A CB -0.500 18.611 19.000 0.185 0.000 0.799 547 A HN 0.583 nan 8.150 nan 0.000 0.458 548 L N -1.729 119.619 121.223 0.209 0.000 2.640 548 L HA 0.254 4.593 4.340 -0.002 0.000 0.230 548 L C 1.455 178.399 176.870 0.123 0.000 1.123 548 L CA 0.563 55.508 54.840 0.175 0.000 0.900 548 L CB -0.352 41.869 42.059 0.270 0.000 1.146 548 L HN 0.525 nan 8.230 nan 0.000 0.484 549 G N 1.284 110.146 108.800 0.103 0.000 2.147 549 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.244 549 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.244 549 G C 0.008 174.947 174.900 0.064 0.000 1.005 549 G CA 0.180 45.323 45.100 0.071 0.000 0.713 549 G HN 0.260 nan 8.290 nan 0.000 0.515 550 L N -0.917 120.348 121.223 0.070 0.000 2.298 550 L HA 0.631 4.970 4.340 -0.002 0.000 0.268 550 L C 0.716 177.573 176.870 -0.022 0.000 1.010 550 L CA -1.088 53.778 54.840 0.042 0.000 0.812 550 L CB 0.936 43.047 42.059 0.086 0.000 1.331 550 L HN -0.084 nan 8.230 nan 0.000 0.450 551 D N -0.930 119.448 120.400 -0.036 0.000 2.423 551 D HA 0.086 4.725 4.640 -0.002 0.000 0.208 551 D C 0.142 176.373 176.300 -0.115 0.000 1.068 551 D CA 0.537 54.497 54.000 -0.065 0.000 0.860 551 D CB 0.874 41.654 40.800 -0.034 0.000 0.992 551 D HN 0.497 nan 8.370 nan 0.000 0.504 552 S N -0.781 114.841 115.700 -0.130 0.000 2.587 552 S HA 0.570 5.039 4.470 -0.002 0.000 0.269 552 S C -1.279 173.251 174.600 -0.116 0.000 1.154 552 S CA -0.967 57.155 58.200 -0.130 0.000 0.824 552 S CB 0.994 64.237 63.200 0.071 0.000 1.118 552 S HN -0.055 nan 8.310 nan 0.000 0.462 553 F N 1.377 121.411 119.950 0.140 0.000 2.443 553 F HA 0.563 5.089 4.527 -0.002 0.000 0.335 553 F C 0.588 176.437 175.800 0.082 0.000 1.104 553 F CA -0.976 57.106 58.000 0.136 0.000 1.013 553 F CB 1.767 40.837 39.000 0.116 0.000 1.136 553 F HN 0.670 nan 8.300 nan 0.000 0.470 554 K N 2.253 122.818 120.400 0.275 0.000 2.270 554 K HA 0.401 4.720 4.320 -0.002 0.000 0.276 554 K C -0.937 175.724 176.600 0.102 0.000 1.023 554 K CA -0.433 55.938 56.287 0.140 0.000 0.955 554 K CB 1.018 33.577 32.500 0.099 0.000 0.975 554 K HN 0.476 nan 8.250 nan 0.000 0.471 555 V N 4.780 124.720 119.914 0.044 0.000 2.488 555 V HA 0.080 4.199 4.120 -0.002 0.000 0.277 555 V C 0.368 176.441 176.094 -0.036 0.000 1.046 555 V CA -0.386 61.913 62.300 -0.001 0.000 0.986 555 V CB 0.986 32.803 31.823 -0.009 0.000 0.989 555 V HN 0.745 nan 8.190 nan 0.000 0.475 556 K N 3.825 124.171 120.400 -0.090 0.000 2.363 556 K HA 0.255 4.573 4.320 -0.002 0.000 0.289 556 K C 1.308 177.859 176.600 -0.082 0.000 1.063 556 K CA 0.435 56.653 56.287 -0.114 0.000 0.967 556 K CB 0.944 33.311 32.500 -0.221 0.000 0.987 556 K HN 0.872 nan 8.250 nan 0.000 0.473 557 Q N 2.823 122.591 119.800 -0.054 0.000 2.224 557 Q HA -0.074 4.265 4.340 -0.002 0.000 0.203 557 Q C 0.898 176.885 176.000 -0.022 0.000 0.970 557 Q CA 2.092 57.872 55.803 -0.038 0.000 0.865 557 Q CB -0.488 28.231 28.738 -0.030 0.000 0.922 557 Q HN 0.650 nan 8.270 nan 0.000 0.445 558 K N -0.084 120.305 120.400 -0.018 0.000 2.535 558 K HA 0.639 4.957 4.320 -0.002 0.000 0.253 558 K C -0.675 175.947 176.600 0.036 0.000 0.953 558 K CA -0.830 55.472 56.287 0.025 0.000 0.863 558 K CB 0.412 32.925 32.500 0.020 0.000 1.111 558 K HN 0.439 nan 8.250 nan 0.000 0.431 569 T N -1.712 112.966 114.554 0.207 0.000 2.809 569 T HA 0.663 5.012 4.350 -0.002 0.000 0.284 569 T C -0.709 173.952 174.700 -0.063 0.000 0.992 569 T CA -0.425 61.736 62.100 0.101 0.000 0.957 569 T CB 1.066 69.942 68.868 0.014 0.000 0.942 569 T HN 0.587 nan 8.240 nan 0.000 0.439 570 F N 6.078 125.776 119.950 -0.420 0.000 2.427 570 F HA 0.431 4.957 4.527 -0.002 0.000 0.352 570 F C -1.866 173.519 175.800 -0.692 0.000 1.100 570 F CA -2.424 54.993 58.000 -0.971 0.000 1.191 570 F CB 1.419 39.691 39.000 -1.212 0.000 1.128 570 F HN 0.398 nan 8.300 nan 0.000 0.533 571 P HA 0.025 nan 4.420 nan 0.000 0.252 571 P C -0.606 176.470 177.300 -0.374 0.000 1.727 571 P CA 0.117 62.715 63.100 -0.836 0.000 1.134 571 P CB 0.138 31.139 31.700 -1.165 0.000 1.876 572 V N 6.586 126.404 119.914 -0.160 0.000 2.493 572 V HA -0.000 4.119 4.120 -0.002 0.000 0.292 572 V C -0.644 175.463 176.094 0.022 0.000 1.016 572 V CA -0.498 61.729 62.300 -0.121 0.000 1.097 572 V CB 0.447 32.157 31.823 -0.189 0.000 0.947 572 V HN 0.394 nan 8.190 nan 0.000 0.479 573 P HA 0.039 nan 4.420 nan 0.000 0.241 573 P C -0.335 176.886 177.300 -0.132 0.000 1.191 573 P CA 0.717 63.797 63.100 -0.035 0.000 0.771 573 P CB 0.097 31.860 31.700 0.105 0.000 0.929 574 Y N -2.529 117.720 120.300 -0.085 0.000 2.634 574 Y HA 0.646 5.195 4.550 -0.002 0.000 0.340 574 Y C -0.191 175.549 175.900 -0.265 0.000 1.058 574 Y CA -1.914 55.971 58.100 -0.359 0.000 1.081 574 Y CB 0.046 38.121 38.460 -0.641 0.000 1.295 574 Y HN -0.374 nan 8.280 nan 0.000 0.487 575 D N 1.647 121.970 120.400 -0.129 0.000 2.372 575 D HA 0.373 5.012 4.640 -0.002 0.000 0.243 575 D C -0.629 175.588 176.300 -0.137 0.000 1.121 575 D CA 0.321 54.233 54.000 -0.147 0.000 0.898 575 D CB 1.339 42.028 40.800 -0.185 0.000 1.202 575 D HN 0.510 nan 8.370 nan 0.000 0.428 576 L N 2.164 123.267 121.223 -0.199 0.000 2.370 576 L HA 0.415 4.753 4.340 -0.002 0.000 0.266 576 L C -2.018 174.610 176.870 -0.404 0.000 1.002 576 L CA -1.725 52.899 54.840 -0.361 0.000 0.818 576 L CB 2.050 43.942 42.059 -0.279 0.000 1.325 576 L HN 0.233 nan 8.230 nan 0.000 0.418 577 P HA 0.355 nan 4.420 nan 0.000 0.276 577 P C -2.740 174.191 177.300 -0.615 0.000 1.252 577 P CA -1.460 60.907 63.100 -1.221 0.000 0.802 577 P CB -0.271 30.582 31.700 -1.413 0.000 1.035 578 P HA 0.179 nan 4.420 nan 0.000 0.271 578 P C -0.311 177.038 177.300 0.082 0.000 1.218 578 P CA 0.076 63.050 63.100 -0.210 0.000 0.780 578 P CB 0.425 31.970 31.700 -0.258 0.000 0.901 579 E N 2.159 122.451 120.200 0.154 0.000 2.200 579 E HA 0.225 4.574 4.350 -0.002 0.000 0.283 579 E C -0.563 176.218 176.600 0.302 0.000 1.015 579 E CA -0.926 55.599 56.400 0.209 0.000 0.819 579 E CB 0.477 30.228 29.700 0.084 0.000 1.081 579 E HN 0.254 nan 8.360 nan 0.000 0.397 580 L N 5.456 126.806 121.223 0.211 0.000 2.485 580 L HA 0.004 4.343 4.340 -0.002 0.000 0.275 580 L C -0.671 176.272 176.870 0.122 0.000 1.207 580 L CA 0.146 54.927 54.840 -0.098 0.000 0.855 580 L CB 0.065 42.071 42.059 -0.088 0.000 1.114 580 L HN 0.503 nan 8.230 nan 0.000 0.485 581 Y N 3.929 124.186 120.300 -0.071 0.000 2.881 581 Y HA 0.128 4.677 4.550 -0.002 0.000 0.335 581 Y C 1.236 177.142 175.900 0.009 0.000 1.263 581 Y CA 0.356 58.466 58.100 0.017 0.000 1.572 581 Y CB -0.465 38.034 38.460 0.066 0.000 1.237 581 Y HN 0.770 nan 8.280 nan 0.000 0.568 582 G N 1.812 110.682 108.800 0.117 0.000 2.647 582 G HA2 0.178 4.137 3.960 -0.002 0.000 0.271 582 G HA3 0.178 4.137 3.960 -0.002 0.000 0.271 582 G C 0.951 175.897 174.900 0.076 0.000 1.300 582 G CA 0.072 45.213 45.100 0.068 0.000 0.997 582 G HN 0.706 nan 8.290 nan 0.000 0.533 583 S N -0.995 114.737 115.700 0.053 0.000 2.428 583 S HA -0.060 4.409 4.470 -0.002 0.000 0.230 583 S C 1.609 176.238 174.600 0.049 0.000 1.014 583 S CA 1.217 59.450 58.200 0.055 0.000 0.957 583 S CB -0.106 63.118 63.200 0.041 0.000 0.784 583 S HN 0.659 nan 8.310 nan 0.000 0.499 584 K N 1.102 121.521 120.400 0.031 0.000 2.417 584 K HA 0.275 4.593 4.320 -0.002 0.000 0.196 584 K C -0.618 175.984 176.600 0.003 0.000 1.023 584 K CA -0.171 56.131 56.287 0.024 0.000 1.122 584 K CB -0.035 32.477 32.500 0.020 0.000 0.850 584 K HN 0.277 nan 8.250 nan 0.000 0.521 585 D N 2.170 122.555 120.400 -0.025 0.000 2.225 585 D HA 0.248 4.887 4.640 -0.002 0.000 0.249 585 D C -0.192 176.051 176.300 -0.094 0.000 1.052 585 D CA -0.189 53.723 54.000 -0.147 0.000 0.909 585 D CB 1.258 41.833 40.800 -0.376 0.000 1.186 585 D HN 0.039 nan 8.370 nan 0.000 0.431 586 R N 1.221 121.655 120.500 -0.110 0.000 2.795 586 R HA 0.460 4.798 4.340 -0.002 0.000 0.275 586 R C -2.481 173.878 176.300 0.099 0.000 0.981 586 R CA -1.747 54.383 56.100 0.050 0.000 0.917 586 R CB 1.994 32.351 30.300 0.095 0.000 1.202 586 R HN 0.217 nan 8.270 nan 0.000 0.469 587 P HA -0.102 nan 4.420 nan 0.000 0.271 587 P C -0.530 177.072 177.300 0.505 0.000 1.216 587 P CA -0.225 63.265 63.100 0.650 0.000 0.776 587 P CB 0.645 32.695 31.700 0.584 0.000 0.881 588 W N 5.554 127.098 121.300 0.407 0.000 2.417 588 W HA 0.141 4.800 4.660 -0.002 0.000 0.332 588 W C -1.409 175.384 176.519 0.457 0.000 1.413 588 W CA 0.206 57.703 57.345 0.253 0.000 1.299 588 W CB 0.026 29.517 29.460 0.050 0.000 1.304 588 W HN 0.260 nan 8.180 nan 0.000 0.565 589 I N 9.696 129.976 120.570 -0.483 0.000 2.410 589 I HA 0.054 4.222 4.170 -0.002 0.000 0.286 589 I C 0.763 176.591 176.117 -0.482 0.000 1.009 589 I CA -0.811 60.303 61.300 -0.310 0.000 1.111 589 I CB 1.136 39.025 38.000 -0.186 0.000 1.262 589 I HN 0.602 nan 8.210 nan 0.000 0.443 590 W N 6.865 127.959 121.300 -0.343 0.000 2.678 590 W HA -0.013 4.646 4.660 -0.002 0.000 0.256 590 W C 0.650 177.349 176.519 0.301 0.000 1.280 590 W CA 0.641 58.019 57.345 0.054 0.000 1.345 590 W CB -0.990 28.782 29.460 0.520 0.000 1.118 590 W HN 0.615 nan 8.180 nan 0.000 0.629 591 N N 1.710 120.460 118.700 0.083 0.000 2.234 591 N HA 0.124 4.863 4.740 -0.002 0.000 0.227 591 N C 0.102 175.535 175.510 -0.128 0.000 1.151 591 N CA -0.089 52.872 53.050 -0.149 0.000 0.865 591 N CB -0.846 37.484 38.487 -0.262 0.000 1.066 591 N HN 0.437 nan 8.380 nan 0.000 0.515 592 I N -3.371 117.111 120.570 -0.147 0.000 2.693 592 I HA 0.737 4.906 4.170 -0.002 0.000 0.303 592 I C -2.830 173.036 176.117 -0.418 0.000 1.025 592 I CA -2.670 58.455 61.300 -0.291 0.000 1.086 592 I CB 2.509 40.303 38.000 -0.343 0.000 1.268 592 I HN -0.299 nan 8.210 nan 0.000 0.440 593 P HA 0.302 nan 4.420 nan 0.000 0.282 593 P C -1.796 175.167 177.300 -0.561 0.000 1.249 593 P CA -0.063 62.837 63.100 -0.332 0.000 0.806 593 P CB 0.419 31.990 31.700 -0.215 0.000 0.984 594 Y N 0.605 120.892 120.300 -0.022 0.000 2.332 594 Y HA 0.320 4.869 4.550 -0.002 0.000 0.326 594 Y C 0.997 176.868 175.900 -0.049 0.000 0.978 594 Y CA -0.554 57.499 58.100 -0.077 0.000 1.205 594 Y CB 1.713 40.035 38.460 -0.230 0.000 1.131 594 Y HN 0.143 nan 8.280 nan 0.000 0.462 595 V N -2.029 117.955 119.914 0.116 0.000 3.382 595 V HA 0.323 4.442 4.120 -0.002 0.000 0.296 595 V C 1.257 177.424 176.094 0.122 0.000 1.529 595 V CA 0.522 62.885 62.300 0.105 0.000 1.048 595 V CB -0.009 31.838 31.823 0.040 0.000 0.878 595 V HN 0.507 nan 8.190 nan 0.000 0.442 596 K N 1.144 121.628 120.400 0.141 0.000 2.243 596 K HA 0.753 5.072 4.320 -0.002 0.000 0.201 596 K C 0.991 177.674 176.600 0.139 0.000 1.051 596 K CA 1.172 57.531 56.287 0.120 0.000 0.970 596 K CB -0.072 32.492 32.500 0.107 0.000 0.755 596 K HN 1.357 nan 8.250 nan 0.000 0.465 597 A N 1.159 124.099 122.820 0.201 0.000 2.422 597 A HA 0.669 4.987 4.320 -0.002 0.000 0.302 597 A C -3.110 174.636 177.584 0.269 0.000 1.041 597 A CA -1.759 50.390 52.037 0.188 0.000 0.708 597 A CB 1.752 20.843 19.000 0.152 0.000 1.257 597 A HN 0.103 nan 8.150 nan 0.000 0.414 598 P HA 0.316 nan 4.420 nan 0.000 0.274 598 P C -0.971 176.359 177.300 0.051 0.000 1.237 598 P CA 0.027 63.244 63.100 0.194 0.000 0.793 598 P CB 0.881 32.650 31.700 0.116 0.000 0.977 599 D N -0.615 119.755 120.400 -0.049 0.000 2.539 599 D HA 0.086 4.725 4.640 -0.002 0.000 0.280 599 D C 1.026 177.204 176.300 -0.203 0.000 1.208 599 D CA -0.294 53.498 54.000 -0.346 0.000 1.088 599 D CB -1.050 39.337 40.800 -0.688 0.000 1.149 599 D HN 0.180 nan 8.370 nan 0.000 0.596 600 T N -1.041 113.337 114.554 -0.293 0.000 2.778 600 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 600 T C 0.932 175.384 174.700 -0.413 0.000 1.050 600 T CA 1.308 63.183 62.100 -0.376 0.000 1.137 600 T CB -0.383 68.171 68.868 -0.523 0.000 0.860 600 T HN 0.408 nan 8.240 nan 0.000 0.468 601 H N -0.716 118.337 119.070 -0.028 0.000 2.542 601 H HA 0.386 4.941 4.556 -0.002 0.000 0.283 601 H C 1.747 177.097 175.328 0.038 0.000 1.059 601 H CA 0.400 56.457 56.048 0.014 0.000 1.162 601 H CB 0.296 30.078 29.762 0.034 0.000 1.539 601 H HN 0.480 nan 8.280 nan 0.000 0.543 602 G N 1.596 110.453 108.800 0.095 0.000 2.143 602 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.248 602 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.248 602 G C -0.052 174.938 174.900 0.150 0.000 0.991 602 G CA -0.093 45.068 45.100 0.101 0.000 0.689 602 G HN 0.289 nan 8.290 nan 0.000 0.522 603 N N -0.344 118.480 118.700 0.207 0.000 2.443 603 N HA 0.770 5.509 4.740 -0.002 0.000 0.293 603 N C 0.575 176.328 175.510 0.405 0.000 1.159 603 N CA -0.407 52.805 53.050 0.270 0.000 0.904 603 N CB 0.919 39.583 38.487 0.296 0.000 1.214 603 N HN 0.061 nan 8.380 nan 0.000 0.513 604 M N -0.147 119.667 119.600 0.358 0.000 2.705 604 M HA 0.407 4.886 4.480 -0.002 0.000 0.272 604 M C -0.341 176.178 176.300 0.364 0.000 1.172 604 M CA -0.618 54.903 55.300 0.369 0.000 0.901 604 M CB 1.032 33.751 32.600 0.199 0.000 1.516 604 M HN 0.494 nan 8.290 nan 0.000 0.530 605 W N 1.362 122.606 121.300 -0.094 0.000 2.647 605 W HA 0.636 5.295 4.660 -0.002 0.000 0.328 605 W C -2.254 174.232 176.519 -0.055 0.000 1.018 605 W CA -0.539 56.770 57.345 -0.060 0.000 1.245 605 W CB 1.296 30.649 29.460 -0.178 0.000 1.356 605 W HN 0.259 nan 8.180 nan 0.000 0.443 606 V N 8.006 127.689 119.914 -0.386 0.000 2.454 606 V HA 0.191 4.310 4.120 -0.002 0.000 0.267 606 V C -1.746 174.033 176.094 -0.526 0.000 0.993 606 V CA -1.221 60.862 62.300 -0.361 0.000 0.836 606 V CB 1.042 32.749 31.823 -0.194 0.000 1.055 606 V HN 0.391 nan 8.190 nan 0.000 0.452 607 P HA 0.601 nan 4.420 nan 0.000 0.275 607 P C -0.063 177.024 177.300 -0.356 0.000 1.227 607 P CA 0.453 63.200 63.100 -0.588 0.000 0.781 607 P CB 1.630 33.039 31.700 -0.485 0.000 0.906 608 S N 0.000 115.521 115.700 -0.299 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 608 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 608 S CB 0.000 63.092 63.200 -0.179 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517