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 1rh0_1_B DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMPNAES WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXSVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFFX DATA SEQUENCE XXXXXXXTFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.397 175.510 -0.188 0.000 1.280 162 N CA 0.000 52.957 53.050 -0.155 0.000 0.885 162 N CB 0.000 38.403 38.487 -0.141 0.000 1.341 163 P HA 0.154 nan 4.420 nan 0.000 0.230 163 P C 0.981 178.116 177.300 -0.274 0.000 1.168 163 P CA 0.641 63.522 63.100 -0.365 0.000 0.793 163 P CB 0.088 31.446 31.700 -0.571 0.000 0.851 164 F N 0.103 120.042 119.950 -0.018 0.000 2.187 164 F HA 0.061 4.588 4.527 -0.001 0.000 0.295 164 F C 1.268 177.243 175.800 0.292 0.000 1.091 164 F CA 0.506 58.545 58.000 0.065 0.000 1.308 164 F CB -1.148 37.590 39.000 -0.437 0.000 1.030 164 F HN -0.172 nan 8.300 nan 0.000 0.487 165 Q N -0.685 119.226 119.800 0.184 0.000 2.475 165 Q HA -0.255 4.085 4.340 -0.001 0.000 0.280 165 Q C -0.591 175.584 176.000 0.291 0.000 1.234 165 Q CA 0.646 56.541 55.803 0.154 0.000 0.873 165 Q CB -2.416 26.410 28.738 0.147 0.000 1.256 165 Q HN 0.506 nan 8.270 nan 0.000 0.475 166 F N 0.623 120.514 119.950 -0.099 0.000 2.404 166 F HA 0.540 5.066 4.527 -0.001 0.000 0.354 166 F C -0.419 175.236 175.800 -0.241 0.000 1.122 166 F CA -0.687 57.336 58.000 0.039 0.000 1.080 166 F CB 0.714 39.613 39.000 -0.168 0.000 1.131 166 F HN -0.030 nan 8.300 nan 0.000 0.471 167 Y N 4.991 125.029 120.300 -0.437 0.000 2.605 167 Y HA 0.622 5.171 4.550 -0.001 0.000 0.343 167 Y C -0.721 174.943 175.900 -0.393 0.000 1.036 167 Y CA -1.153 56.779 58.100 -0.280 0.000 1.065 167 Y CB 1.558 40.007 38.460 -0.019 0.000 1.288 167 Y HN 0.391 nan 8.280 nan 0.000 0.481 168 L N 0.907 122.159 121.223 0.049 0.000 2.332 168 L HA 0.618 4.957 4.340 -0.001 0.000 0.269 168 L C 0.253 177.190 176.870 0.111 0.000 1.016 168 L CA -1.048 53.786 54.840 -0.009 0.000 0.809 168 L CB 1.780 43.791 42.059 -0.080 0.000 1.280 168 L HN 0.770 nan 8.230 nan 0.000 0.447 169 T N -1.566 113.025 114.554 0.061 0.000 2.849 169 T HA 0.267 4.617 4.350 -0.001 0.000 0.284 169 T C 0.099 174.900 174.700 0.169 0.000 1.004 169 T CA -0.780 61.393 62.100 0.122 0.000 1.021 169 T CB 1.160 70.037 68.868 0.014 0.000 1.013 169 T HN 0.562 nan 8.240 nan 0.000 0.527 170 R N 0.368 121.011 120.500 0.237 0.000 2.590 170 R HA 0.404 4.744 4.340 -0.001 0.000 0.274 170 R C -1.284 175.103 176.300 0.144 0.000 1.061 170 R CA -0.383 55.832 56.100 0.192 0.000 1.081 170 R CB 0.195 30.619 30.300 0.206 0.000 0.984 170 R HN 0.544 nan 8.270 nan 0.000 0.448 171 V N 3.617 123.577 119.914 0.077 0.000 2.407 171 V HA 0.142 4.262 4.120 -0.001 0.000 0.291 171 V C -0.359 175.712 176.094 -0.038 0.000 1.018 171 V CA -0.594 61.709 62.300 0.005 0.000 0.842 171 V CB 1.838 33.661 31.823 0.000 0.000 0.996 171 V HN 0.855 nan 8.190 nan 0.000 0.426 172 S N 3.742 119.365 115.700 -0.128 0.000 2.515 172 S HA 0.437 4.906 4.470 -0.001 0.000 0.285 172 S C 1.196 175.736 174.600 -0.099 0.000 1.265 172 S CA 0.858 58.986 58.200 -0.120 0.000 1.079 172 S CB 0.512 63.589 63.200 -0.206 0.000 0.877 172 S HN 1.429 nan 8.310 nan 0.000 0.493 173 G N 1.700 110.481 108.800 -0.032 0.000 2.253 173 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.209 173 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.209 173 G C 0.239 175.140 174.900 0.002 0.000 0.997 173 G CA -0.203 44.887 45.100 -0.016 0.000 0.640 173 G HN 1.220 nan 8.290 nan 0.000 0.496 174 V N -0.830 119.093 119.914 0.015 0.000 3.185 174 V HA 0.651 4.771 4.120 -0.001 0.000 0.305 174 V C 0.873 177.022 176.094 0.091 0.000 1.090 174 V CA -0.650 61.691 62.300 0.068 0.000 1.107 174 V CB 0.719 32.597 31.823 0.092 0.000 1.061 174 V HN 0.343 nan 8.190 nan 0.000 0.480 175 K N 3.002 123.499 120.400 0.162 0.000 2.436 175 K HA 0.187 4.507 4.320 -0.001 0.000 0.275 175 K C -1.646 174.943 176.600 -0.019 0.000 0.999 175 K CA -0.714 55.610 56.287 0.061 0.000 0.980 175 K CB 0.423 32.943 32.500 0.035 0.000 0.919 175 K HN 0.538 nan 8.250 nan 0.000 0.484 176 P HA -0.299 nan 4.420 nan 0.000 0.217 176 P C 0.628 177.811 177.300 -0.196 0.000 1.151 176 P CA 1.632 64.672 63.100 -0.100 0.000 0.849 176 P CB 0.087 31.737 31.700 -0.084 0.000 0.787 177 K N -1.585 118.643 120.400 -0.286 0.000 2.211 177 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 177 K C 1.193 177.379 176.600 -0.690 0.000 1.047 177 K CA 1.597 57.615 56.287 -0.448 0.000 0.935 177 K CB -1.008 31.191 32.500 -0.502 0.000 0.728 177 K HN 0.156 nan 8.250 nan 0.000 0.452 178 Y N 0.429 120.494 120.300 -0.392 0.000 2.466 178 Y HA 0.184 4.733 4.550 -0.001 0.000 0.272 178 Y C 1.086 176.640 175.900 -0.577 0.000 1.169 178 Y CA -0.121 57.627 58.100 -0.587 0.000 1.285 178 Y CB 0.246 38.630 38.460 -0.126 0.000 1.078 178 Y HN 0.176 nan 8.280 nan 0.000 0.523 179 N N -1.366 117.169 118.700 -0.276 0.000 2.197 179 N HA -0.032 4.707 4.740 -0.001 0.000 0.201 179 N C 1.812 177.254 175.510 -0.113 0.000 1.148 179 N CA 0.820 53.798 53.050 -0.120 0.000 0.883 179 N CB 0.123 38.595 38.487 -0.026 0.000 1.012 179 N HN 0.263 nan 8.380 nan 0.000 0.507 180 S N -0.529 115.036 115.700 -0.226 0.000 2.356 180 S HA -0.051 4.419 4.470 -0.001 0.000 0.223 180 S C 1.921 176.550 174.600 0.049 0.000 1.032 180 S CA 1.301 59.448 58.200 -0.089 0.000 1.005 180 S CB -0.874 62.259 63.200 -0.112 0.000 0.867 180 S HN 0.209 nan 8.310 nan 0.000 0.449 181 G N 1.079 109.968 108.800 0.149 0.000 2.956 181 G HA2 0.517 4.477 3.960 -0.001 0.000 0.207 181 G HA3 0.517 4.477 3.960 -0.001 0.000 0.207 181 G C 0.280 175.474 174.900 0.490 0.000 1.162 181 G CA 0.202 45.538 45.100 0.392 0.000 0.796 181 G HN 0.841 nan 8.290 nan 0.000 0.527 182 A N -0.192 122.842 122.820 0.356 0.000 2.269 182 A HA 0.828 5.147 4.320 -0.001 0.000 0.319 182 A C -0.639 177.068 177.584 0.204 0.000 1.110 182 A CA -0.538 51.699 52.037 0.334 0.000 0.847 182 A CB 0.997 20.171 19.000 0.289 0.000 1.161 182 A HN 0.195 nan 8.150 nan 0.000 0.497 183 L N 1.115 122.446 121.223 0.180 0.000 2.356 183 L HA 0.371 4.710 4.340 -0.001 0.000 0.277 183 L C -0.363 176.645 176.870 0.229 0.000 0.996 183 L CA -0.652 54.256 54.840 0.113 0.000 0.822 183 L CB 1.830 43.885 42.059 -0.007 0.000 1.256 183 L HN 0.959 nan 8.230 nan 0.000 0.413 184 H N 1.815 120.935 119.070 0.084 0.000 2.488 184 H HA 0.236 4.791 4.556 -0.001 0.000 0.347 184 H C 0.820 176.089 175.328 -0.097 0.000 1.174 184 H CA -0.050 56.071 56.048 0.121 0.000 1.307 184 H CB 1.566 31.349 29.762 0.034 0.000 1.517 184 H HN 0.628 nan 8.280 nan 0.000 0.554 185 I N 2.091 122.056 120.570 -1.008 0.000 2.423 185 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 185 I C 1.617 177.320 176.117 -0.690 0.000 1.151 185 I CA 1.372 61.981 61.300 -1.151 0.000 1.421 185 I CB -0.108 36.736 38.000 -1.925 0.000 1.079 185 I HN 0.644 nan 8.210 nan 0.000 0.431 186 K N 0.644 120.814 120.400 -0.383 0.000 2.097 186 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 186 K C 1.669 178.111 176.600 -0.264 0.000 1.049 186 K CA 1.818 57.972 56.287 -0.221 0.000 0.933 186 K CB -0.137 32.360 32.500 -0.004 0.000 0.717 186 K HN 0.461 nan 8.250 nan 0.000 0.442 187 D N 0.830 121.087 120.400 -0.237 0.000 2.097 187 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 187 D C 1.921 177.750 176.300 -0.786 0.000 0.989 187 D CA 1.139 54.926 54.000 -0.354 0.000 0.827 187 D CB -0.176 40.489 40.800 -0.226 0.000 0.966 187 D HN 0.220 nan 8.370 nan 0.000 0.456 188 I N 0.699 120.817 120.570 -0.752 0.000 2.361 188 I HA -0.211 3.959 4.170 -0.001 0.000 0.251 188 I C 2.047 177.739 176.117 -0.710 0.000 1.133 188 I CA 0.838 61.590 61.300 -0.914 0.000 1.413 188 I CB -0.041 37.686 38.000 -0.455 0.000 1.073 188 I HN -0.064 nan 8.210 nan 0.000 0.424 189 L N 0.120 121.038 121.223 -0.508 0.000 2.607 189 L HA 0.113 4.452 4.340 -0.001 0.000 0.228 189 L C 1.297 178.112 176.870 -0.091 0.000 1.123 189 L CA -0.329 54.330 54.840 -0.301 0.000 0.890 189 L CB -0.272 41.478 42.059 -0.514 0.000 1.103 189 L HN 0.217 nan 8.230 nan 0.000 0.468 190 S N -0.209 115.377 115.700 -0.190 0.000 2.584 190 S HA 0.154 4.623 4.470 -0.001 0.000 0.270 190 S C -1.516 173.174 174.600 0.150 0.000 1.346 190 S CA -0.970 57.204 58.200 -0.044 0.000 1.018 190 S CB 0.842 63.984 63.200 -0.096 0.000 0.899 190 S HN -0.098 nan 8.310 nan 0.000 0.542 191 P HA -0.064 nan 4.420 nan 0.000 0.218 191 P C 1.276 178.658 177.300 0.138 0.000 1.146 191 P CA 1.035 64.281 63.100 0.243 0.000 0.813 191 P CB -0.128 31.601 31.700 0.048 0.000 0.778 192 L N -3.115 118.184 121.223 0.127 0.000 2.275 192 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 192 L C 1.926 178.878 176.870 0.137 0.000 1.119 192 L CA 1.061 55.973 54.840 0.120 0.000 0.790 192 L CB -0.699 41.452 42.059 0.152 0.000 0.919 192 L HN -0.065 nan 8.230 nan 0.000 0.443 193 F N -0.222 119.648 119.950 -0.134 0.000 2.664 193 F HA 0.301 4.827 4.527 -0.001 0.000 0.296 193 F C 1.310 176.783 175.800 -0.546 0.000 1.125 193 F CA 0.183 58.057 58.000 -0.211 0.000 1.444 193 F CB 0.135 39.075 39.000 -0.100 0.000 1.114 193 F HN 0.018 nan 8.300 nan 0.000 0.576 194 G N -1.090 107.442 108.800 -0.445 0.000 2.350 194 G HA2 0.200 4.159 3.960 -0.001 0.000 0.305 194 G HA3 0.200 4.159 3.960 -0.001 0.000 0.305 194 G C -1.163 173.470 174.900 -0.445 0.000 1.479 194 G CA -1.087 43.421 45.100 -0.986 0.000 0.949 194 G HN -0.233 nan 8.290 nan 0.000 0.651 195 T N 1.862 116.284 114.554 -0.219 0.000 2.875 195 T HA 0.398 4.747 4.350 -0.001 0.000 0.307 195 T C 0.505 175.151 174.700 -0.090 0.000 1.013 195 T CA -0.220 61.855 62.100 -0.043 0.000 0.970 195 T CB 0.731 69.637 68.868 0.063 0.000 0.986 195 T HN 0.514 nan 8.240 nan 0.000 0.536 196 L N 4.739 125.631 121.223 -0.553 0.000 2.499 196 L HA 0.100 4.440 4.340 -0.001 0.000 0.273 196 L C 1.048 177.764 176.870 -0.256 0.000 1.195 196 L CA 0.704 55.334 54.840 -0.351 0.000 0.882 196 L CB 0.653 42.323 42.059 -0.648 0.000 1.133 196 L HN 0.459 nan 8.230 nan 0.000 0.483 197 V N 1.887 121.763 119.914 -0.064 0.000 3.013 197 V HA 0.306 4.425 4.120 -0.001 0.000 0.238 197 V C 0.309 176.400 176.094 -0.005 0.000 1.161 197 V CA 1.051 63.335 62.300 -0.026 0.000 1.170 197 V CB 0.749 32.576 31.823 0.006 0.000 0.917 197 V HN 0.933 nan 8.190 nan 0.000 0.478 198 S N -0.577 115.151 115.700 0.047 0.000 2.587 198 S HA 0.698 5.167 4.470 -0.001 0.000 0.269 198 S C -0.783 174.018 174.600 0.334 0.000 1.154 198 S CA -0.117 58.169 58.200 0.143 0.000 0.824 198 S CB 2.160 65.429 63.200 0.115 0.000 1.118 198 S HN 0.594 nan 8.310 nan 0.000 0.462 199 S N -0.134 115.782 115.700 0.360 0.000 2.556 199 S HA 0.903 5.373 4.470 -0.001 0.000 0.271 199 S C -0.867 173.806 174.600 0.121 0.000 1.135 199 S CA -0.602 57.748 58.200 0.249 0.000 0.858 199 S CB 1.436 64.766 63.200 0.217 0.000 1.114 199 S HN 1.981 nan 8.310 nan 0.000 0.468 200 A N 1.812 124.475 122.820 -0.262 0.000 2.343 200 A HA 0.771 5.091 4.320 -0.001 0.000 0.316 200 A C -0.769 176.815 177.584 -0.000 0.000 1.104 200 A CA -0.696 51.171 52.037 -0.283 0.000 0.768 200 A CB 1.286 19.798 19.000 -0.812 0.000 1.213 200 A HN 0.697 nan 8.150 nan 0.000 0.456 201 Q N 2.192 122.040 119.800 0.080 0.000 2.413 201 Q HA 0.346 4.685 4.340 -0.001 0.000 0.258 201 Q C -1.591 174.629 176.000 0.366 0.000 1.037 201 Q CA -0.029 55.958 55.803 0.305 0.000 0.764 201 Q CB 1.231 30.188 28.738 0.365 0.000 1.217 201 Q HN 0.619 nan 8.270 nan 0.000 0.490 202 F N 2.026 122.128 119.950 0.253 0.000 2.420 202 F HA 0.407 4.933 4.527 -0.001 0.000 0.352 202 F C 0.987 177.003 175.800 0.361 0.000 1.108 202 F CA -0.099 58.120 58.000 0.365 0.000 1.162 202 F CB 0.699 39.898 39.000 0.331 0.000 1.118 202 F HN 0.380 nan 8.300 nan 0.000 0.510 203 N N 1.145 120.201 118.700 0.593 0.000 3.339 203 N HA 0.067 4.806 4.740 -0.001 0.000 0.275 203 N C -0.545 175.164 175.510 0.332 0.000 1.514 203 N CA -0.394 52.767 53.050 0.185 0.000 0.879 203 N CB 0.851 39.136 38.487 -0.336 0.000 1.557 203 N HN 0.440 nan 8.380 nan 0.000 0.524 204 Y N 0.550 120.838 120.300 -0.019 0.000 2.351 204 Y HA 0.471 5.021 4.550 -0.001 0.000 0.291 204 Y C 0.356 176.327 175.900 0.119 0.000 1.153 204 Y CA 0.677 58.881 58.100 0.173 0.000 1.193 204 Y CB -0.084 38.497 38.460 0.201 0.000 1.187 204 Y HN 0.484 nan 8.280 nan 0.000 0.524 205 C N 1.473 120.595 119.300 -0.297 0.000 2.435 205 C HA 0.620 5.080 4.460 -0.001 0.000 0.333 205 C C -1.129 173.662 174.990 -0.331 0.000 1.202 205 C CA -0.765 58.096 59.018 -0.262 0.000 1.830 205 C CB 0.108 27.733 27.740 -0.192 0.000 2.326 205 C HN 0.287 nan 8.230 nan 0.000 0.507 206 F N 1.149 121.129 119.950 0.049 0.000 2.569 206 F HA 0.398 4.924 4.527 -0.001 0.000 0.312 206 F C -0.201 175.660 175.800 0.103 0.000 1.109 206 F CA -0.471 57.592 58.000 0.105 0.000 0.919 206 F CB 1.289 40.332 39.000 0.072 0.000 1.211 206 F HN 0.459 nan 8.300 nan 0.000 0.446 207 D N 2.712 123.312 120.400 0.333 0.000 2.453 207 D HA 0.319 4.959 4.640 -0.001 0.000 0.238 207 D C 0.470 176.975 176.300 0.342 0.000 1.088 207 D CA -0.176 53.996 54.000 0.288 0.000 0.854 207 D CB 1.884 42.816 40.800 0.221 0.000 1.076 207 D HN 0.294 nan 8.370 nan 0.000 0.533 208 V N 3.553 123.601 119.914 0.223 0.000 2.379 208 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 208 V C 1.736 177.860 176.094 0.050 0.000 1.044 208 V CA 1.268 63.639 62.300 0.119 0.000 1.036 208 V CB -0.246 31.596 31.823 0.032 0.000 0.664 208 V HN 0.525 nan 8.190 nan 0.000 0.453 209 D N -0.837 119.660 120.400 0.160 0.000 2.116 209 D HA -0.253 4.386 4.640 -0.001 0.000 0.193 209 D C 1.734 178.130 176.300 0.159 0.000 0.998 209 D CA 1.774 55.886 54.000 0.186 0.000 0.836 209 D CB -0.302 40.633 40.800 0.226 0.000 0.951 209 D HN 0.683 nan 8.370 nan 0.000 0.449 210 W N 1.235 122.566 121.300 0.052 0.000 2.381 210 W HA -0.127 4.532 4.660 -0.001 0.000 0.301 210 W C 2.084 178.617 176.519 0.024 0.000 1.205 210 W CA 0.706 58.083 57.345 0.053 0.000 1.285 210 W CB -0.438 29.074 29.460 0.086 0.000 1.133 210 W HN -0.030 nan 8.180 nan 0.000 0.521 211 L N 0.716 122.011 121.223 0.121 0.000 2.012 211 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 211 L C 2.256 179.018 176.870 -0.180 0.000 1.073 211 L CA 2.246 57.009 54.840 -0.128 0.000 0.748 211 L CB -1.347 40.829 42.059 0.195 0.000 0.891 211 L HN -0.017 nan 8.230 nan 0.000 0.431 212 V N -0.375 119.431 119.914 -0.179 0.000 2.490 212 V HA -0.295 3.824 4.120 -0.001 0.000 0.250 212 V C 2.509 178.537 176.094 -0.109 0.000 1.061 212 V CA 1.991 64.171 62.300 -0.200 0.000 1.064 212 V CB -0.753 30.765 31.823 -0.508 0.000 0.670 212 V HN 0.467 nan 8.190 nan 0.000 0.461 213 K N -0.388 119.900 120.400 -0.186 0.000 2.362 213 K HA -0.112 4.207 4.320 -0.001 0.000 0.200 213 K C 2.094 178.530 176.600 -0.274 0.000 1.046 213 K CA 0.599 56.777 56.287 -0.181 0.000 0.952 213 K CB -0.058 32.346 32.500 -0.160 0.000 0.753 213 K HN 0.412 nan 8.250 nan 0.000 0.466 214 Q N -0.467 119.066 119.800 -0.444 0.000 2.378 214 Q HA -0.021 4.318 4.340 -0.001 0.000 0.205 214 Q C -0.033 175.756 176.000 -0.351 0.000 0.954 214 Q CA 0.863 56.348 55.803 -0.530 0.000 0.901 214 Q CB -0.058 28.133 28.738 -0.912 0.000 0.981 214 Q HN 0.301 nan 8.270 nan 0.000 0.483 215 Y N 1.300 121.453 120.300 -0.245 0.000 2.309 215 Y HA 0.182 4.732 4.550 -0.001 0.000 0.327 215 Y C -1.728 174.111 175.900 -0.102 0.000 1.172 215 Y CA -2.508 55.524 58.100 -0.113 0.000 1.280 215 Y CB 0.142 38.576 38.460 -0.043 0.000 1.234 215 Y HN -0.032 nan 8.280 nan 0.000 0.512 216 P HA 0.025 nan 4.420 nan 0.000 0.269 216 P C -2.083 175.157 177.300 -0.100 0.000 1.209 216 P CA -1.059 61.971 63.100 -0.116 0.000 0.776 216 P CB 0.434 31.957 31.700 -0.296 0.000 0.876 217 P HA -0.255 nan 4.420 nan 0.000 0.218 217 P C 1.337 178.591 177.300 -0.076 0.000 1.154 217 P CA 1.709 64.766 63.100 -0.072 0.000 0.872 217 P CB -0.305 31.349 31.700 -0.077 0.000 0.790 218 E N -1.423 118.661 120.200 -0.192 0.000 2.409 218 E HA -0.126 4.223 4.350 -0.001 0.000 0.198 218 E C 0.889 177.525 176.600 0.060 0.000 1.024 218 E CA 1.072 57.382 56.400 -0.150 0.000 0.861 218 E CB -0.756 28.779 29.700 -0.275 0.000 0.788 218 E HN 0.259 nan 8.360 nan 0.000 0.521 219 F N 0.912 120.891 119.950 0.047 0.000 2.678 219 F HA 0.356 4.882 4.527 -0.001 0.000 0.305 219 F C 1.866 177.668 175.800 0.003 0.000 1.090 219 F CA -0.718 57.321 58.000 0.065 0.000 1.272 219 F CB -0.013 39.077 39.000 0.149 0.000 1.060 219 F HN -0.092 nan 8.300 nan 0.000 0.576 220 R N 0.323 120.907 120.500 0.140 0.000 2.316 220 R HA -0.027 4.312 4.340 -0.001 0.000 0.202 220 R C 1.245 177.523 176.300 -0.038 0.000 1.029 220 R CA 0.757 56.860 56.100 0.005 0.000 1.018 220 R CB -0.022 30.287 30.300 0.015 0.000 0.888 220 R HN 0.222 nan 8.270 nan 0.000 0.471 221 K N -0.064 120.345 120.400 0.014 0.000 2.374 221 K HA 0.114 4.433 4.320 -0.001 0.000 0.202 221 K C -0.111 176.485 176.600 -0.006 0.000 1.040 221 K CA -0.182 56.108 56.287 0.005 0.000 1.085 221 K CB 0.689 33.207 32.500 0.030 0.000 0.873 221 K HN -0.099 nan 8.250 nan 0.000 0.539 222 K N 1.997 122.394 120.400 -0.005 0.000 2.380 222 K HA 0.089 4.408 4.320 -0.001 0.000 0.267 222 K C -2.593 173.972 176.600 -0.058 0.000 0.990 222 K CA -1.675 54.601 56.287 -0.018 0.000 0.946 222 K CB -0.328 32.164 32.500 -0.014 0.000 0.937 222 K HN -0.110 nan 8.250 nan 0.000 0.491 223 P HA 0.146 nan 4.420 nan 0.000 0.268 223 P C -0.376 176.916 177.300 -0.014 0.000 1.204 223 P CA 0.328 63.418 63.100 -0.016 0.000 0.768 223 P CB 0.380 32.088 31.700 0.014 0.000 0.842 224 I N 3.021 123.563 120.570 -0.046 0.000 2.498 224 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 224 I C -0.517 175.595 176.117 -0.009 0.000 1.032 224 I CA -1.050 60.224 61.300 -0.043 0.000 1.073 224 I CB 1.958 39.856 38.000 -0.171 0.000 1.251 224 I HN 0.138 nan 8.210 nan 0.000 0.426 225 L N 7.695 128.936 121.223 0.029 0.000 2.287 225 L HA 0.527 4.867 4.340 -0.001 0.000 0.287 225 L C -1.043 175.760 176.870 -0.113 0.000 1.022 225 L CA -0.130 54.693 54.840 -0.027 0.000 0.814 225 L CB 1.035 43.121 42.059 0.045 0.000 1.217 225 L HN 0.436 nan 8.230 nan 0.000 0.420 226 L N 6.361 127.483 121.223 -0.169 0.000 2.260 226 L HA 0.464 4.804 4.340 -0.001 0.000 0.289 226 L C -0.589 176.132 176.870 -0.249 0.000 1.057 226 L CA -0.820 53.878 54.840 -0.236 0.000 0.811 226 L CB 1.372 43.117 42.059 -0.523 0.000 1.184 226 L HN 0.333 nan 8.230 nan 0.000 0.429 227 V N 3.906 123.668 119.914 -0.253 0.000 2.350 227 V HA 0.396 4.516 4.120 -0.001 0.000 0.276 227 V C 0.042 176.015 176.094 -0.203 0.000 1.028 227 V CA -0.496 61.542 62.300 -0.436 0.000 0.860 227 V CB 0.686 31.895 31.823 -1.023 0.000 0.990 227 V HN 0.785 nan 8.190 nan 0.000 0.453 228 H N 2.596 121.470 119.070 -0.327 0.000 2.960 228 H HA 0.617 5.172 4.556 -0.001 0.000 0.338 228 H C 0.220 175.476 175.328 -0.120 0.000 1.261 228 H CA -0.498 55.515 56.048 -0.059 0.000 1.136 228 H CB 2.393 32.191 29.762 0.060 0.000 1.875 228 H HN 0.494 nan 8.280 nan 0.000 0.550 229 G N 0.153 109.080 108.800 0.212 0.000 3.596 229 G HA2 0.078 4.038 3.960 -0.001 0.000 0.274 229 G HA3 0.078 4.038 3.960 -0.001 0.000 0.274 229 G C -0.602 174.488 174.900 0.316 0.000 1.007 229 G CA -0.236 44.976 45.100 0.187 0.000 0.825 229 G HN 0.498 nan 8.290 nan 0.000 0.508 230 D N 1.364 122.105 120.400 0.569 0.000 2.414 230 D HA 0.316 4.956 4.640 -0.001 0.000 0.242 230 D C 0.410 176.876 176.300 0.277 0.000 1.129 230 D CA 0.721 54.945 54.000 0.374 0.000 0.885 230 D CB 1.275 42.229 40.800 0.258 0.000 1.198 230 D HN 0.143 nan 8.370 nan 0.000 0.437 231 K N 1.737 122.245 120.400 0.181 0.000 2.350 231 K HA 0.537 4.857 4.320 -0.001 0.000 0.241 231 K C 0.624 177.282 176.600 0.097 0.000 0.994 231 K CA -0.803 55.560 56.287 0.128 0.000 0.839 231 K CB 2.553 35.108 32.500 0.093 0.000 1.244 231 K HN 0.360 nan 8.250 nan 0.000 0.443 232 R N 0.592 121.135 120.500 0.071 0.000 3.869 232 R HA -0.319 4.020 4.340 -0.001 0.000 0.424 232 R C 1.349 177.682 176.300 0.055 0.000 0.241 232 R CA 2.062 58.191 56.100 0.049 0.000 1.351 232 R CB -1.224 29.100 30.300 0.039 0.000 0.979 232 R HN 0.814 nan 8.270 nan 0.000 0.572 233 E N 1.023 121.253 120.200 0.051 0.000 2.072 233 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 233 E C 2.096 178.746 176.600 0.083 0.000 0.985 233 E CA 1.213 57.645 56.400 0.055 0.000 0.801 233 E CB -0.175 29.546 29.700 0.035 0.000 0.750 233 E HN 0.575 nan 8.360 nan 0.000 0.452 234 A N 2.413 125.282 122.820 0.082 0.000 1.908 234 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 234 A C 2.179 179.838 177.584 0.124 0.000 1.181 234 A CA 1.871 53.969 52.037 0.103 0.000 0.627 234 A CB -0.502 18.556 19.000 0.097 0.000 0.818 234 A HN 0.148 nan 8.150 nan 0.000 0.445 235 K N -0.278 120.195 120.400 0.122 0.000 2.032 235 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 235 K C 2.165 178.861 176.600 0.160 0.000 1.048 235 K CA 1.394 57.766 56.287 0.141 0.000 0.927 235 K CB -0.391 32.215 32.500 0.176 0.000 0.712 235 K HN 0.347 nan 8.250 nan 0.000 0.441 236 A N 1.125 124.010 122.820 0.109 0.000 1.908 236 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 236 A C 2.201 179.859 177.584 0.124 0.000 1.181 236 A CA 1.809 53.896 52.037 0.083 0.000 0.627 236 A CB -1.063 17.968 19.000 0.052 0.000 0.818 236 A HN 0.596 nan 8.150 nan 0.000 0.445 237 H N -0.869 118.226 119.070 0.041 0.000 2.353 237 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 237 H C 2.034 177.373 175.328 0.019 0.000 1.090 237 H CA 1.834 57.901 56.048 0.032 0.000 1.327 237 H CB -0.071 29.708 29.762 0.029 0.000 1.383 237 H HN 0.367 nan 8.280 nan 0.000 0.508 238 L N 0.758 121.986 121.223 0.009 0.000 2.046 238 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 238 L C 2.499 179.265 176.870 -0.173 0.000 1.077 238 L CA 1.658 56.411 54.840 -0.145 0.000 0.747 238 L CB -0.930 40.947 42.059 -0.304 0.000 0.896 238 L HN 0.328 nan 8.230 nan 0.000 0.432 239 H N -0.763 118.222 119.070 -0.141 0.000 2.321 239 H HA -0.105 4.451 4.556 -0.001 0.000 0.300 239 H C 2.077 177.352 175.328 -0.088 0.000 1.087 239 H CA 1.459 57.447 56.048 -0.100 0.000 1.319 239 H CB -0.059 29.669 29.762 -0.056 0.000 1.379 239 H HN 0.514 nan 8.280 nan 0.000 0.501 240 A N 1.066 123.900 122.820 0.024 0.000 1.940 240 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 240 A C 2.344 179.880 177.584 -0.081 0.000 1.176 240 A CA 1.548 53.561 52.037 -0.039 0.000 0.631 240 A CB -0.543 18.416 19.000 -0.067 0.000 0.814 240 A HN 0.461 nan 8.150 nan 0.000 0.446 241 Q N -1.172 118.542 119.800 -0.142 0.000 2.124 241 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 241 Q C 2.283 178.306 176.000 0.038 0.000 0.977 241 Q CA 1.411 57.163 55.803 -0.085 0.000 0.850 241 Q CB -0.251 28.415 28.738 -0.121 0.000 0.901 241 Q HN 0.701 nan 8.270 nan 0.000 0.429 242 A N 0.397 123.212 122.820 -0.010 0.000 2.132 242 A HA -0.053 4.266 4.320 -0.001 0.000 0.213 242 A C 1.878 179.515 177.584 0.088 0.000 1.154 242 A CA 0.321 52.391 52.037 0.054 0.000 0.753 242 A CB -0.067 18.870 19.000 -0.106 0.000 0.826 242 A HN 0.039 nan 8.150 nan 0.000 0.469 243 K N 0.356 120.767 120.400 0.018 0.000 2.059 243 K HA -0.158 4.161 4.320 -0.001 0.000 0.212 243 K C -0.832 175.737 176.600 -0.052 0.000 1.050 243 K CA 1.984 58.269 56.287 -0.004 0.000 0.927 243 K CB -1.283 31.212 32.500 -0.009 0.000 0.714 243 K HN 0.320 nan 8.250 nan 0.000 0.447 244 P HA -0.118 nan 4.420 nan 0.000 0.221 244 P C -0.427 176.636 177.300 -0.395 0.000 1.145 244 P CA 1.148 64.044 63.100 -0.339 0.000 0.795 244 P CB -0.024 31.326 31.700 -0.583 0.000 0.775 245 Y N -0.569 119.705 120.300 -0.042 0.000 2.478 245 Y HA 0.223 4.772 4.550 -0.001 0.000 0.329 245 Y C 1.483 177.353 175.900 -0.050 0.000 0.967 245 Y CA -0.527 57.544 58.100 -0.048 0.000 1.255 245 Y CB 0.452 38.876 38.460 -0.061 0.000 1.103 245 Y HN -0.124 nan 8.280 nan 0.000 0.497 246 E N 1.725 121.965 120.200 0.066 0.000 2.268 246 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 246 E C 1.246 177.862 176.600 0.027 0.000 0.995 246 E CA 0.888 57.307 56.400 0.031 0.000 0.836 246 E CB 0.199 29.905 29.700 0.010 0.000 0.763 246 E HN 0.740 nan 8.360 nan 0.000 0.491 247 N N 0.710 119.430 118.700 0.034 0.000 2.461 247 N HA -0.053 4.686 4.740 -0.001 0.000 0.188 247 N C 0.439 175.935 175.510 -0.023 0.000 1.134 247 N CA 0.301 53.351 53.050 0.000 0.000 0.878 247 N CB 0.165 38.643 38.487 -0.016 0.000 0.972 247 N HN 0.110 nan 8.380 nan 0.000 0.456 248 I N 1.277 121.839 120.570 -0.014 0.000 2.321 248 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 248 I C -0.116 175.968 176.117 -0.055 0.000 0.998 248 I CA -0.465 60.803 61.300 -0.054 0.000 1.227 248 I CB 1.482 39.438 38.000 -0.073 0.000 1.368 248 I HN -0.088 nan 8.210 nan 0.000 0.466 249 S N 6.518 122.182 115.700 -0.061 0.000 2.681 249 S HA 0.792 5.262 4.470 -0.001 0.000 0.299 249 S C -0.521 174.010 174.600 -0.115 0.000 1.113 249 S CA -0.710 57.451 58.200 -0.065 0.000 1.013 249 S CB 2.000 65.186 63.200 -0.024 0.000 1.076 249 S HN 0.292 nan 8.310 nan 0.000 0.534 250 L N 0.917 122.069 121.223 -0.120 0.000 2.381 250 L HA 0.654 4.994 4.340 -0.001 0.000 0.268 250 L C -0.770 176.059 176.870 -0.068 0.000 0.997 250 L CA -0.449 54.312 54.840 -0.132 0.000 0.818 250 L CB 1.813 43.723 42.059 -0.249 0.000 1.310 250 L HN 0.790 nan 8.230 nan 0.000 0.416 251 C N 2.591 121.818 119.300 -0.121 0.000 2.383 251 C HA 0.387 4.847 4.460 -0.001 0.000 0.330 251 C C -0.285 174.461 174.990 -0.406 0.000 1.168 251 C CA -0.554 58.350 59.018 -0.190 0.000 1.374 251 C CB 0.876 28.477 27.740 -0.231 0.000 2.014 251 C HN 0.903 nan 8.230 nan 0.000 0.439 252 Q N 4.548 124.124 119.800 -0.373 0.000 2.337 252 Q HA 0.506 4.845 4.340 -0.001 0.000 0.255 252 Q C 0.272 176.082 176.000 -0.317 0.000 0.997 252 Q CA -0.077 55.375 55.803 -0.585 0.000 0.925 252 Q CB 1.164 29.772 28.738 -0.215 0.000 1.212 252 Q HN 0.961 nan 8.270 nan 0.000 0.436 253 A N 4.973 127.567 122.820 -0.377 0.000 2.477 253 A HA 0.120 4.439 4.320 -0.001 0.000 0.246 253 A C -0.069 177.489 177.584 -0.043 0.000 1.078 253 A CA -0.292 51.627 52.037 -0.196 0.000 0.770 253 A CB 0.144 18.846 19.000 -0.497 0.000 1.011 253 A HN 0.799 nan 8.150 nan 0.000 0.494 254 K N 2.481 122.917 120.400 0.060 0.000 2.322 254 K HA 0.408 4.728 4.320 -0.001 0.000 0.283 254 K C -1.278 175.421 176.600 0.165 0.000 1.042 254 K CA -0.011 56.330 56.287 0.090 0.000 0.958 254 K CB 0.446 32.983 32.500 0.061 0.000 0.984 254 K HN 0.509 nan 8.250 nan 0.000 0.473 255 L N 3.883 125.179 121.223 0.121 0.000 2.457 255 L HA 0.170 4.509 4.340 -0.001 0.000 0.252 255 L C -0.453 176.445 176.870 0.046 0.000 1.132 255 L CA -0.503 54.405 54.840 0.113 0.000 0.938 255 L CB 1.083 43.233 42.059 0.151 0.000 1.246 255 L HN 0.726 nan 8.230 nan 0.000 0.476 256 D N 2.172 122.578 120.400 0.010 0.000 2.319 256 D HA 0.280 4.919 4.640 -0.001 0.000 0.230 256 D C 0.312 176.606 176.300 -0.010 0.000 1.094 256 D CA 0.621 54.619 54.000 -0.003 0.000 0.856 256 D CB 0.616 41.406 40.800 -0.017 0.000 0.915 256 D HN 0.323 nan 8.370 nan 0.000 0.517 257 I N 0.682 121.250 120.570 -0.003 0.000 2.498 257 I HA 0.338 4.507 4.170 -0.001 0.000 0.290 257 I C 0.137 176.287 176.117 0.054 0.000 1.032 257 I CA -1.146 60.163 61.300 0.014 0.000 1.073 257 I CB 2.044 40.037 38.000 -0.012 0.000 1.251 257 I HN -0.196 nan 8.210 nan 0.000 0.426 258 A N 4.883 127.761 122.820 0.096 0.000 2.531 258 A HA 0.363 4.682 4.320 -0.001 0.000 0.236 258 A C 0.271 178.036 177.584 0.301 0.000 1.062 258 A CA 0.458 52.569 52.037 0.123 0.000 0.760 258 A CB -0.436 18.693 19.000 0.215 0.000 0.995 258 A HN 0.840 nan 8.150 nan 0.000 0.501 259 F N -0.890 119.070 119.950 0.018 0.000 2.840 259 F HA -0.209 4.318 4.527 -0.001 0.000 0.310 259 F C 1.263 177.059 175.800 -0.007 0.000 0.688 259 F CA 0.731 58.736 58.000 0.009 0.000 1.286 259 F CB -1.675 37.319 39.000 -0.010 0.000 1.612 259 F HN 0.926 nan 8.300 nan 0.000 0.335 260 G N 0.334 109.202 108.800 0.113 0.000 2.476 260 G HA2 0.587 4.546 3.960 -0.001 0.000 0.286 260 G HA3 0.587 4.546 3.960 -0.001 0.000 0.286 260 G C -0.084 174.871 174.900 0.092 0.000 1.177 260 G CA 0.359 45.503 45.100 0.073 0.000 0.870 260 G HN 0.391 nan 8.290 nan 0.000 0.528 261 T N -2.427 112.181 114.554 0.091 0.000 2.896 261 T HA 0.383 4.732 4.350 -0.001 0.000 0.297 261 T C -0.694 174.184 174.700 0.296 0.000 1.108 261 T CA -0.834 61.359 62.100 0.155 0.000 1.004 261 T CB 1.878 70.700 68.868 -0.076 0.000 1.159 261 T HN 0.607 nan 8.240 nan 0.000 0.499 262 H N 1.434 120.697 119.070 0.321 0.000 2.872 262 H HA 0.213 4.769 4.556 -0.001 0.000 0.273 262 H C 0.233 175.776 175.328 0.359 0.000 1.205 262 H CA 0.070 56.320 56.048 0.337 0.000 1.342 262 H CB 0.053 29.922 29.762 0.178 0.000 1.469 262 H HN 0.902 nan 8.280 nan 0.000 0.487 263 H N 3.304 122.316 119.070 -0.096 0.000 2.639 263 H HA 0.057 4.612 4.556 -0.001 0.000 0.267 263 H C -0.057 175.225 175.328 -0.077 0.000 0.958 263 H CA 0.036 56.024 56.048 -0.099 0.000 1.221 263 H CB 0.910 30.564 29.762 -0.178 0.000 1.446 263 H HN 0.469 nan 8.280 nan 0.000 0.512 264 T N 2.667 117.117 114.554 -0.173 0.000 2.867 264 T HA -0.074 4.275 4.350 -0.001 0.000 0.290 264 T C -0.121 174.549 174.700 -0.051 0.000 1.025 264 T CA 0.695 62.730 62.100 -0.109 0.000 1.146 264 T CB 0.182 69.069 68.868 0.032 0.000 1.024 264 T HN 0.233 nan 8.240 nan 0.000 0.519 265 K N 3.719 124.041 120.400 -0.131 0.000 2.425 265 K HA 0.639 4.958 4.320 -0.001 0.000 0.259 265 K C -0.300 176.264 176.600 -0.060 0.000 0.978 265 K CA -0.283 55.885 56.287 -0.199 0.000 0.883 265 K CB 1.521 33.622 32.500 -0.665 0.000 1.110 265 K HN 0.592 nan 8.250 nan 0.000 0.436 266 M N 3.121 122.858 119.600 0.228 0.000 2.414 266 M HA 0.452 4.932 4.480 -0.001 0.000 0.287 266 M C -1.977 174.529 176.300 0.343 0.000 1.181 266 M CA -0.532 54.915 55.300 0.245 0.000 0.933 266 M CB 1.729 34.272 32.600 -0.096 0.000 1.732 266 M HN 0.542 nan 8.290 nan 0.000 0.486 267 M N 5.616 125.374 119.600 0.264 0.000 2.227 267 M HA 0.502 4.982 4.480 -0.001 0.000 0.335 267 M C -1.508 174.816 176.300 0.039 0.000 1.053 267 M CA -0.629 54.771 55.300 0.167 0.000 0.973 267 M CB 1.649 34.312 32.600 0.105 0.000 1.623 267 M HN 0.590 nan 8.290 nan 0.000 0.434 268 L N 5.211 126.375 121.223 -0.097 0.000 2.282 268 L HA 0.606 4.945 4.340 -0.001 0.000 0.288 268 L C -0.917 175.804 176.870 -0.248 0.000 1.033 268 L CA -0.566 54.123 54.840 -0.251 0.000 0.807 268 L CB 1.061 42.756 42.059 -0.607 0.000 1.209 268 L HN 0.656 nan 8.230 nan 0.000 0.423 269 L N 5.190 126.325 121.223 -0.147 0.000 2.345 269 L HA 0.433 4.773 4.340 -0.001 0.000 0.274 269 L C -0.742 175.870 176.870 -0.429 0.000 0.999 269 L CA -0.551 54.142 54.840 -0.245 0.000 0.849 269 L CB 1.968 43.831 42.059 -0.327 0.000 1.220 269 L HN 0.409 nan 8.230 nan 0.000 0.422 270 L N 4.119 125.267 121.223 -0.125 0.000 2.275 270 L HA 0.548 4.887 4.340 -0.001 0.000 0.288 270 L C -1.003 175.769 176.870 -0.164 0.000 1.046 270 L CA 0.151 54.926 54.840 -0.108 0.000 0.805 270 L CB 0.530 42.637 42.059 0.080 0.000 1.193 270 L HN 0.216 nan 8.230 nan 0.000 0.426 271 Y N 2.166 122.510 120.300 0.074 0.000 2.587 271 Y HA 0.388 4.938 4.550 -0.001 0.000 0.337 271 Y C 1.296 177.228 175.900 0.054 0.000 1.065 271 Y CA -1.035 57.082 58.100 0.030 0.000 1.126 271 Y CB 1.072 39.556 38.460 0.040 0.000 1.279 271 Y HN 0.647 nan 8.280 nan 0.000 0.489 272 E N 0.218 120.546 120.200 0.213 0.000 2.153 272 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 272 E C 0.674 177.369 176.600 0.157 0.000 0.988 272 E CA 1.780 58.264 56.400 0.139 0.000 0.811 272 E CB 0.128 29.883 29.700 0.091 0.000 0.746 272 E HN 0.678 nan 8.360 nan 0.000 0.466 273 E N -0.475 119.840 120.200 0.192 0.000 2.385 273 E HA 0.146 4.495 4.350 -0.001 0.000 0.194 273 E C 0.623 177.359 176.600 0.226 0.000 1.013 273 E CA 0.506 56.998 56.400 0.154 0.000 0.866 273 E CB 1.019 30.763 29.700 0.072 0.000 0.832 273 E HN 0.259 nan 8.360 nan 0.000 0.500 274 G N -0.403 108.604 108.800 0.346 0.000 2.404 274 G HA2 0.279 4.238 3.960 -0.001 0.000 0.253 274 G HA3 0.279 4.238 3.960 -0.001 0.000 0.253 274 G C -2.080 173.013 174.900 0.322 0.000 1.253 274 G CA -0.718 44.637 45.100 0.424 0.000 0.917 274 G HN 0.049 nan 8.290 nan 0.000 0.480 275 L N 0.246 121.580 121.223 0.186 0.000 2.381 275 L HA 0.937 5.276 4.340 -0.001 0.000 0.268 275 L C -0.098 176.811 176.870 0.065 0.000 0.997 275 L CA -0.740 54.056 54.840 -0.072 0.000 0.818 275 L CB 2.057 43.889 42.059 -0.379 0.000 1.310 275 L HN 0.820 nan 8.230 nan 0.000 0.416 276 R N 3.275 123.724 120.500 -0.084 0.000 2.670 276 R HA 0.837 5.176 4.340 -0.001 0.000 0.289 276 R C -1.864 174.457 176.300 0.035 0.000 0.965 276 R CA -0.711 55.374 56.100 -0.026 0.000 0.899 276 R CB 2.077 32.421 30.300 0.074 0.000 1.173 276 R HN 0.562 nan 8.270 nan 0.000 0.456 277 V N 4.185 124.154 119.914 0.092 0.000 2.495 277 V HA 0.427 4.547 4.120 -0.001 0.000 0.298 277 V C -0.643 175.529 176.094 0.131 0.000 1.031 277 V CA -0.739 61.681 62.300 0.201 0.000 0.871 277 V CB 1.886 33.999 31.823 0.483 0.000 0.988 277 V HN 0.487 nan 8.190 nan 0.000 0.432 278 V N 6.485 126.506 119.914 0.179 0.000 2.407 278 V HA 0.528 4.647 4.120 -0.001 0.000 0.291 278 V C -0.355 175.978 176.094 0.397 0.000 1.018 278 V CA -0.334 62.096 62.300 0.217 0.000 0.842 278 V CB 1.617 33.512 31.823 0.120 0.000 0.996 278 V HN 0.694 nan 8.190 nan 0.000 0.426 279 I N 6.018 126.922 120.570 0.556 0.000 2.362 279 I HA 0.644 4.813 4.170 -0.001 0.000 0.289 279 I C 0.042 176.487 176.117 0.546 0.000 0.994 279 I CA -0.202 61.402 61.300 0.507 0.000 1.158 279 I CB 1.291 39.569 38.000 0.462 0.000 1.315 279 I HN 0.968 nan 8.210 nan 0.000 0.451 280 H N 1.537 120.761 119.070 0.256 0.000 3.161 280 H HA 0.560 5.115 4.556 -0.001 0.000 0.285 280 H C -0.060 175.350 175.328 0.136 0.000 1.588 280 H CA -0.354 55.824 56.048 0.218 0.000 1.218 280 H CB 1.365 31.229 29.762 0.170 0.000 1.841 280 H HN 0.319 nan 8.280 nan 0.000 0.623 281 T N -2.184 112.371 114.554 0.002 0.000 3.058 281 T HA 0.342 4.692 4.350 -0.001 0.000 0.278 281 T C -0.287 174.413 174.700 0.001 0.000 0.974 281 T CA -0.206 61.869 62.100 -0.043 0.000 0.893 281 T CB -0.259 68.655 68.868 0.077 0.000 1.138 281 T HN 0.411 nan 8.240 nan 0.000 0.529 282 S N 2.850 118.503 115.700 -0.078 0.000 2.480 282 S HA 0.441 4.910 4.470 -0.001 0.000 0.286 282 S C 0.141 174.737 174.600 -0.006 0.000 1.180 282 S CA -0.851 57.237 58.200 -0.186 0.000 1.075 282 S CB 0.735 63.432 63.200 -0.839 0.000 0.996 282 S HN 0.383 nan 8.310 nan 0.000 0.487 283 N N 1.684 120.345 118.700 -0.065 0.000 2.381 283 N HA 0.076 4.815 4.740 -0.001 0.000 0.241 283 N C -0.336 175.290 175.510 0.193 0.000 1.279 283 N CA 0.143 53.194 53.050 0.002 0.000 0.896 283 N CB 0.408 38.856 38.487 -0.065 0.000 1.118 283 N HN 0.505 nan 8.380 nan 0.000 0.438 284 L N 2.770 124.072 121.223 0.131 0.000 2.648 284 L HA 0.360 4.699 4.340 -0.001 0.000 0.238 284 L C 0.292 177.232 176.870 0.117 0.000 1.316 284 L CA -0.164 54.895 54.840 0.365 0.000 1.241 284 L CB -0.857 41.417 42.059 0.358 0.000 1.499 284 L HN 0.341 nan 8.230 nan 0.000 0.411 285 I N -5.191 115.232 120.570 -0.244 0.000 3.042 285 I HA 0.335 4.505 4.170 -0.001 0.000 0.310 285 I C 1.210 176.682 176.117 -1.075 0.000 1.117 285 I CA -0.899 60.044 61.300 -0.595 0.000 1.003 285 I CB 1.687 39.548 38.000 -0.232 0.000 1.228 285 I HN 0.111 nan 8.210 nan 0.000 0.443 286 H N 3.273 121.555 119.070 -1.314 0.000 2.319 286 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 286 H C 1.856 177.012 175.328 -0.286 0.000 1.092 286 H CA 2.763 58.235 56.048 -0.960 0.000 1.302 286 H CB 0.366 29.767 29.762 -0.601 0.000 1.373 286 H HN 0.861 nan 8.280 nan 0.000 0.497 287 A N 0.713 123.466 122.820 -0.112 0.000 1.940 287 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 287 A C 2.078 179.621 177.584 -0.068 0.000 1.176 287 A CA 1.932 53.964 52.037 -0.009 0.000 0.631 287 A CB -0.501 18.503 19.000 0.006 0.000 0.814 287 A HN 0.467 nan 8.150 nan 0.000 0.446 288 D N -2.203 118.110 120.400 -0.145 0.000 2.264 288 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 288 D C 0.776 176.938 176.300 -0.231 0.000 0.966 288 D CA 0.867 54.718 54.000 -0.249 0.000 0.864 288 D CB -0.130 40.463 40.800 -0.346 0.000 0.933 288 D HN 0.754 nan 8.370 nan 0.000 0.499 289 W N -1.407 119.811 121.300 -0.138 0.000 2.991 289 W HA 0.224 4.883 4.660 -0.001 0.000 0.391 289 W C 1.588 178.143 176.519 0.061 0.000 1.054 289 W CA -0.434 56.901 57.345 -0.018 0.000 1.856 289 W CB -0.000 29.468 29.460 0.013 0.000 1.132 289 W HN 0.029 nan 8.180 nan 0.000 0.601 290 H N 0.172 119.254 119.070 0.020 0.000 2.315 290 H HA 0.191 4.746 4.556 -0.001 0.000 0.318 290 H C 1.106 176.448 175.328 0.023 0.000 1.068 290 H CA 1.599 57.632 56.048 -0.026 0.000 1.465 290 H CB 0.327 30.005 29.762 -0.139 0.000 1.475 290 H HN -0.014 nan 8.280 nan 0.000 0.597 291 Q N 0.282 120.012 119.800 -0.116 0.000 2.115 291 Q HA 0.249 4.589 4.340 -0.001 0.000 0.249 291 Q C -0.785 175.147 176.000 -0.113 0.000 0.830 291 Q CA -0.178 55.520 55.803 -0.175 0.000 1.104 291 Q CB 1.337 29.949 28.738 -0.211 0.000 1.207 291 Q HN 0.233 nan 8.270 nan 0.000 0.464 292 K N 0.434 120.772 120.400 -0.103 0.000 2.166 292 K HA 0.429 4.748 4.320 -0.001 0.000 0.245 292 K C -0.347 176.187 176.600 -0.111 0.000 0.967 292 K CA -0.582 55.623 56.287 -0.138 0.000 0.863 292 K CB 1.638 34.043 32.500 -0.158 0.000 1.107 292 K HN -0.155 nan 8.250 nan 0.000 0.436 293 T N 3.271 117.740 114.554 -0.141 0.000 2.737 293 T HA 0.128 4.478 4.350 -0.001 0.000 0.296 293 T C -0.375 174.287 174.700 -0.064 0.000 0.922 293 T CA -0.360 61.702 62.100 -0.064 0.000 1.079 293 T CB 0.307 69.183 68.868 0.014 0.000 0.892 293 T HN 0.275 nan 8.240 nan 0.000 0.514 294 Q N 1.574 121.351 119.800 -0.037 0.000 2.423 294 Q HA 0.621 4.960 4.340 -0.001 0.000 0.278 294 Q C -0.110 175.908 176.000 0.030 0.000 1.097 294 Q CA -0.901 54.883 55.803 -0.030 0.000 0.809 294 Q CB 2.796 31.417 28.738 -0.194 0.000 1.391 294 Q HN 0.759 nan 8.270 nan 0.000 0.428 295 G N 0.892 109.773 108.800 0.135 0.000 2.420 295 G HA2 0.759 4.718 3.960 -0.001 0.000 0.331 295 G HA3 0.759 4.718 3.960 -0.001 0.000 0.331 295 G C -0.770 174.286 174.900 0.259 0.000 1.168 295 G CA -0.421 44.808 45.100 0.216 0.000 0.936 295 G HN 0.430 nan 8.290 nan 0.000 0.479 296 I N 0.340 121.049 120.570 0.231 0.000 2.569 296 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 296 I C -1.380 175.082 176.117 0.576 0.000 1.088 296 I CA -0.631 60.892 61.300 0.373 0.000 1.047 296 I CB 2.745 40.892 38.000 0.245 0.000 1.237 296 I HN 0.607 nan 8.210 nan 0.000 0.421 297 W N 8.015 129.600 121.300 0.476 0.000 2.429 297 W HA 0.642 5.302 4.660 -0.001 0.000 0.314 297 W C -1.799 174.946 176.519 0.377 0.000 1.062 297 W CA -0.667 56.986 57.345 0.514 0.000 1.211 297 W CB 0.983 30.749 29.460 0.509 0.000 1.305 297 W HN 0.265 nan 8.180 nan 0.000 0.476 298 L N 7.325 128.249 121.223 -0.497 0.000 2.276 298 L HA 0.261 4.601 4.340 -0.001 0.000 0.286 298 L C 0.893 177.056 176.870 -1.178 0.000 1.024 298 L CA -0.691 53.802 54.840 -0.579 0.000 0.826 298 L CB 1.161 43.131 42.059 -0.149 0.000 1.211 298 L HN 0.650 nan 8.230 nan 0.000 0.422 299 S N 4.698 119.605 115.700 -1.323 0.000 2.589 299 S HA 0.378 4.847 4.470 -0.001 0.000 0.265 299 S C -2.368 171.845 174.600 -0.645 0.000 1.342 299 S CA -0.966 56.587 58.200 -1.079 0.000 1.005 299 S CB 0.623 63.430 63.200 -0.655 0.000 0.909 299 S HN 0.323 nan 8.310 nan 0.000 0.555 300 P HA 0.186 nan 4.420 nan 0.000 0.272 300 P C -0.498 176.438 177.300 -0.607 0.000 1.240 300 P CA -0.678 62.144 63.100 -0.464 0.000 0.791 300 P CB 0.183 31.688 31.700 -0.325 0.000 0.978 301 L N 2.878 123.915 121.223 -0.311 0.000 2.562 301 L HA 0.093 4.433 4.340 -0.001 0.000 0.271 301 L C -0.964 175.854 176.870 -0.086 0.000 1.167 301 L CA 0.245 54.997 54.840 -0.147 0.000 0.917 301 L CB -1.362 40.672 42.059 -0.043 0.000 1.187 301 L HN 0.164 nan 8.230 nan 0.000 0.482 302 Y N 7.239 127.617 120.300 0.130 0.000 2.350 302 Y HA 0.437 4.987 4.550 -0.001 0.000 0.340 302 Y C -1.908 174.144 175.900 0.253 0.000 1.006 302 Y CA -2.935 55.263 58.100 0.163 0.000 1.166 302 Y CB 0.139 38.701 38.460 0.170 0.000 1.168 302 Y HN 0.564 nan 8.280 nan 0.000 0.502 303 P HA 0.164 nan 4.420 nan 0.000 0.277 303 P C -0.289 177.114 177.300 0.172 0.000 1.240 303 P CA -0.640 62.599 63.100 0.233 0.000 0.798 303 P CB 0.985 32.767 31.700 0.137 0.000 0.979 304 R N 1.976 122.470 120.500 -0.009 0.000 2.623 304 R HA 0.185 4.525 4.340 -0.001 0.000 0.271 304 R C 0.229 176.455 176.300 -0.123 0.000 1.043 304 R CA -0.094 55.823 56.100 -0.306 0.000 1.083 304 R CB -0.325 29.824 30.300 -0.251 0.000 0.974 304 R HN 0.451 nan 8.270 nan 0.000 0.436 305 I N 3.752 124.247 120.570 -0.126 0.000 2.496 305 I HA 0.096 4.265 4.170 -0.001 0.000 0.285 305 I C 0.714 176.800 176.117 -0.051 0.000 1.080 305 I CA -0.161 61.112 61.300 -0.045 0.000 1.404 305 I CB 1.276 39.267 38.000 -0.014 0.000 1.403 305 I HN 0.750 nan 8.210 nan 0.000 0.539 306 A N 4.482 127.283 122.820 -0.031 0.000 2.586 306 A HA 0.170 4.490 4.320 -0.001 0.000 0.231 306 A C 0.521 178.073 177.584 -0.053 0.000 1.055 306 A CA 0.329 52.345 52.037 -0.036 0.000 0.756 306 A CB -0.366 18.619 19.000 -0.025 0.000 0.988 306 A HN 0.867 nan 8.150 nan 0.000 0.509 307 D N 0.934 121.304 120.400 -0.051 0.000 2.458 307 D HA 0.490 5.129 4.640 -0.001 0.000 0.243 307 D C 1.514 177.763 176.300 -0.085 0.000 1.146 307 D CA 0.592 54.557 54.000 -0.058 0.000 0.877 307 D CB -0.054 40.721 40.800 -0.042 0.000 1.176 307 D HN 2.258 nan 8.370 nan 0.000 0.461 308 G N 1.141 109.880 108.800 -0.102 0.000 2.337 308 G HA2 0.173 4.132 3.960 -0.001 0.000 0.290 308 G HA3 0.173 4.132 3.960 -0.001 0.000 0.290 308 G C 0.753 175.468 174.900 -0.308 0.000 1.003 308 G CA 1.581 46.582 45.100 -0.165 0.000 0.825 308 G HN 1.756 nan 8.290 nan 0.000 0.509 309 T N 0.239 114.651 114.554 -0.236 0.000 2.910 309 T HA 0.590 4.940 4.350 -0.001 0.000 0.293 309 T C 0.433 174.974 174.700 -0.266 0.000 1.015 309 T CA -0.054 61.888 62.100 -0.264 0.000 1.094 309 T CB 0.208 69.024 68.868 -0.086 0.000 0.968 309 T HN 0.541 nan 8.240 nan 0.000 0.521 310 H N 2.868 121.945 119.070 0.012 0.000 2.628 310 H HA 0.458 5.013 4.556 -0.001 0.000 0.250 310 H C -0.644 174.695 175.328 0.020 0.000 1.442 310 H CA -0.536 55.520 56.048 0.014 0.000 1.282 310 H CB 0.070 29.839 29.762 0.011 0.000 1.487 310 H HN 0.471 nan 8.280 nan 0.000 0.544 311 K N 0.989 121.456 120.400 0.113 0.000 2.371 311 K HA 0.171 4.490 4.320 -0.001 0.000 0.251 311 K C 0.797 177.445 176.600 0.079 0.000 0.934 311 K CA -0.512 55.828 56.287 0.089 0.000 0.798 311 K CB 2.280 34.822 32.500 0.070 0.000 1.204 311 K HN 0.414 nan 8.250 nan 0.000 0.427 312 S N 0.707 116.453 115.700 0.077 0.000 2.406 312 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 312 S C 1.420 176.070 174.600 0.083 0.000 1.020 312 S CA 0.734 58.982 58.200 0.080 0.000 0.965 312 S CB -0.310 62.933 63.200 0.072 0.000 0.798 312 S HN 1.029 nan 8.310 nan 0.000 0.488 313 G N 0.901 109.746 108.800 0.074 0.000 2.179 313 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.257 313 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.257 313 G C -0.131 174.805 174.900 0.059 0.000 1.010 313 G CA 0.536 45.676 45.100 0.067 0.000 0.736 313 G HN 0.764 nan 8.290 nan 0.000 0.513 314 E N 0.515 120.758 120.200 0.072 0.000 2.283 314 E HA 0.686 5.036 4.350 -0.001 0.000 0.267 314 E C 0.552 177.207 176.600 0.091 0.000 1.045 314 E CA 0.090 56.541 56.400 0.086 0.000 0.884 314 E CB 1.089 30.846 29.700 0.096 0.000 1.106 314 E HN 0.489 nan 8.360 nan 0.000 0.408 315 S N 2.796 118.558 115.700 0.104 0.000 2.638 315 S HA 0.487 4.956 4.470 -0.001 0.000 0.298 315 S C -1.816 172.807 174.600 0.038 0.000 1.111 315 S CA -1.391 56.845 58.200 0.059 0.000 1.027 315 S CB 1.155 64.375 63.200 0.034 0.000 1.064 315 S HN 0.495 nan 8.310 nan 0.000 0.525 316 P HA -0.043 nan 4.420 nan 0.000 0.225 316 P C 1.113 178.203 177.300 -0.349 0.000 1.148 316 P CA 1.259 64.290 63.100 -0.115 0.000 0.779 316 P CB -0.546 31.106 31.700 -0.078 0.000 0.780 317 T N -5.750 108.562 114.554 -0.404 0.000 3.107 317 T HA 0.057 4.407 4.350 -0.001 0.000 0.249 317 T C 0.586 175.097 174.700 -0.315 0.000 1.096 317 T CA -0.118 61.538 62.100 -0.740 0.000 1.012 317 T CB -1.250 66.871 68.868 -1.245 0.000 0.977 317 T HN 0.276 nan 8.240 nan 0.000 0.527 318 H N -1.445 117.589 119.070 -0.061 0.000 2.992 318 H HA -0.197 4.358 4.556 -0.001 0.000 0.266 318 H C 0.648 175.988 175.328 0.020 0.000 1.200 318 H CA 0.343 56.393 56.048 0.003 0.000 1.135 318 H CB -2.183 27.590 29.762 0.018 0.000 1.282 318 H HN 0.453 nan 8.280 nan 0.000 0.351 319 F N 1.834 121.772 119.950 -0.020 0.000 2.161 319 F HA -0.205 4.322 4.527 -0.001 0.000 0.300 319 F C 2.389 178.183 175.800 -0.011 0.000 1.089 319 F CA 2.275 60.249 58.000 -0.043 0.000 1.282 319 F CB -0.025 38.936 39.000 -0.065 0.000 1.010 319 F HN 0.168 nan 8.300 nan 0.000 0.485 320 K N 0.122 120.618 120.400 0.160 0.000 2.031 320 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 320 K C 2.262 178.845 176.600 -0.028 0.000 1.049 320 K CA 1.117 57.440 56.287 0.059 0.000 0.939 320 K CB -0.423 32.108 32.500 0.052 0.000 0.717 320 K HN 0.255 nan 8.250 nan 0.000 0.438 321 A N 1.414 124.231 122.820 -0.005 0.000 1.902 321 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 321 A C 1.694 179.255 177.584 -0.038 0.000 1.181 321 A CA 1.919 53.943 52.037 -0.022 0.000 0.623 321 A CB -0.828 18.148 19.000 -0.039 0.000 0.818 321 A HN 0.549 nan 8.150 nan 0.000 0.443 322 N N -0.701 117.957 118.700 -0.070 0.000 2.188 322 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 322 N C 1.635 177.088 175.510 -0.095 0.000 1.018 322 N CA 1.111 54.101 53.050 -0.101 0.000 0.858 322 N CB -0.161 38.243 38.487 -0.138 0.000 0.989 322 N HN 0.407 nan 8.380 nan 0.000 0.426 323 L N 1.320 122.405 121.223 -0.229 0.000 2.072 323 L HA 0.028 4.367 4.340 -0.001 0.000 0.205 323 L C 1.809 178.705 176.870 0.044 0.000 1.079 323 L CA 1.245 55.981 54.840 -0.173 0.000 0.752 323 L CB -0.330 41.529 42.059 -0.334 0.000 0.906 323 L HN 0.149 nan 8.230 nan 0.000 0.436 324 I N -0.987 119.582 120.570 -0.001 0.000 2.208 324 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 324 I C 2.390 178.584 176.117 0.129 0.000 1.097 324 I CA 1.418 62.735 61.300 0.029 0.000 1.363 324 I CB -0.363 37.584 38.000 -0.088 0.000 1.051 324 I HN 0.241 nan 8.210 nan 0.000 0.413 325 S N -0.105 115.684 115.700 0.149 0.000 2.356 325 S HA -0.256 4.213 4.470 -0.001 0.000 0.223 325 S C 1.941 176.812 174.600 0.452 0.000 1.032 325 S CA 1.444 59.795 58.200 0.251 0.000 1.005 325 S CB -0.515 62.784 63.200 0.165 0.000 0.867 325 S HN 0.458 nan 8.310 nan 0.000 0.449 326 Y N 2.238 122.766 120.300 0.379 0.000 2.114 326 Y HA -0.166 4.383 4.550 -0.001 0.000 0.282 326 Y C 1.871 178.006 175.900 0.391 0.000 1.165 326 Y CA 1.490 59.840 58.100 0.417 0.000 1.148 326 Y CB -0.474 38.158 38.460 0.287 0.000 0.972 326 Y HN 0.157 nan 8.280 nan 0.000 0.504 327 L N -1.162 120.232 121.223 0.284 0.000 2.156 327 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 327 L C 2.280 179.300 176.870 0.249 0.000 1.095 327 L CA 1.559 56.531 54.840 0.220 0.000 0.770 327 L CB -0.770 41.404 42.059 0.191 0.000 0.914 327 L HN 0.176 nan 8.230 nan 0.000 0.439 328 T N -0.017 114.669 114.554 0.221 0.000 2.867 328 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 328 T C 1.951 176.766 174.700 0.192 0.000 1.057 328 T CA 1.118 63.337 62.100 0.199 0.000 1.136 328 T CB -0.109 68.870 68.868 0.185 0.000 0.874 328 T HN 0.430 nan 8.240 nan 0.000 0.466 329 A N 0.080 123.001 122.820 0.169 0.000 2.125 329 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 329 A C 1.786 179.402 177.584 0.054 0.000 1.156 329 A CA 1.031 53.098 52.037 0.049 0.000 0.671 329 A CB -0.768 18.124 19.000 -0.180 0.000 0.794 329 A HN 0.555 nan 8.150 nan 0.000 0.459 330 Y N -1.057 119.257 120.300 0.024 0.000 2.314 330 Y HA -0.023 4.526 4.550 -0.001 0.000 0.293 330 Y C 1.290 177.221 175.900 0.052 0.000 1.129 330 Y CA 0.832 58.971 58.100 0.065 0.000 1.201 330 Y CB -0.319 38.156 38.460 0.025 0.000 0.999 330 Y HN 0.512 nan 8.280 nan 0.000 0.541 331 N N -0.468 118.359 118.700 0.212 0.000 2.754 331 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 331 N C -0.826 174.756 175.510 0.121 0.000 1.093 331 N CA 0.074 53.206 53.050 0.136 0.000 0.699 331 N CB -0.919 37.627 38.487 0.098 0.000 1.016 331 N HN 0.254 nan 8.380 nan 0.000 0.552 332 A N 0.226 123.127 122.820 0.134 0.000 2.331 332 A HA 0.591 4.911 4.320 -0.001 0.000 0.320 332 A C -1.252 176.374 177.584 0.070 0.000 1.138 332 A CA -1.261 50.829 52.037 0.088 0.000 0.790 332 A CB 1.226 20.270 19.000 0.074 0.000 1.206 332 A HN 0.041 nan 8.150 nan 0.000 0.470 333 P HA -0.223 nan 4.420 nan 0.000 0.215 333 P C 1.620 178.952 177.300 0.054 0.000 1.157 333 P CA 2.316 65.446 63.100 0.050 0.000 0.874 333 P CB -0.066 31.655 31.700 0.036 0.000 0.790 334 S N -0.245 115.483 115.700 0.047 0.000 2.419 334 S HA -0.103 4.366 4.470 -0.001 0.000 0.235 334 S C 2.082 176.772 174.600 0.150 0.000 1.019 334 S CA 0.963 59.206 58.200 0.071 0.000 0.982 334 S CB -1.552 61.674 63.200 0.044 0.000 0.789 334 S HN 0.105 nan 8.310 nan 0.000 0.490 335 L N 0.043 121.334 121.223 0.113 0.000 2.341 335 L HA 0.173 4.513 4.340 -0.001 0.000 0.214 335 L C 2.666 179.656 176.870 0.199 0.000 1.115 335 L CA 0.744 55.687 54.840 0.172 0.000 0.820 335 L CB -0.334 41.742 42.059 0.030 0.000 0.944 335 L HN 0.255 nan 8.230 nan 0.000 0.452 336 K N 1.293 121.775 120.400 0.136 0.000 2.097 336 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 336 K C 2.175 178.838 176.600 0.105 0.000 1.050 336 K CA 1.863 58.224 56.287 0.123 0.000 0.938 336 K CB -0.271 32.284 32.500 0.093 0.000 0.718 336 K HN 0.287 nan 8.250 nan 0.000 0.442 337 E N -0.453 119.779 120.200 0.053 0.000 2.118 337 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 337 E C 1.974 178.513 176.600 -0.101 0.000 0.992 337 E CA 1.818 58.181 56.400 -0.060 0.000 0.804 337 E CB -1.220 28.384 29.700 -0.160 0.000 0.741 337 E HN 0.627 nan 8.360 nan 0.000 0.458 338 W N -0.350 120.985 121.300 0.058 0.000 2.436 338 W HA 0.167 4.827 4.660 -0.001 0.000 0.284 338 W C 2.279 178.838 176.519 0.067 0.000 1.225 338 W CA 0.731 58.116 57.345 0.068 0.000 1.271 338 W CB -0.080 29.436 29.460 0.094 0.000 1.114 338 W HN 0.209 nan 8.180 nan 0.000 0.559 339 I N 0.229 120.959 120.570 0.266 0.000 2.226 339 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 339 I C 1.861 178.071 176.117 0.155 0.000 1.100 339 I CA 1.435 62.830 61.300 0.157 0.000 1.374 339 I CB -0.442 37.648 38.000 0.151 0.000 1.057 339 I HN -0.120 nan 8.210 nan 0.000 0.413 340 D N 0.229 120.738 120.400 0.183 0.000 2.178 340 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 340 D C 2.367 178.768 176.300 0.168 0.000 0.974 340 D CA 1.011 55.133 54.000 0.203 0.000 0.841 340 D CB -0.282 40.584 40.800 0.110 0.000 0.953 340 D HN 0.148 nan 8.370 nan 0.000 0.478 341 V N 1.135 121.112 119.914 0.105 0.000 2.295 341 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 341 V C 2.478 178.725 176.094 0.255 0.000 1.049 341 V CA 1.157 63.539 62.300 0.137 0.000 1.024 341 V CB -0.343 31.471 31.823 -0.015 0.000 0.648 341 V HN 0.160 nan 8.190 nan 0.000 0.447 342 I N -0.992 119.690 120.570 0.186 0.000 2.286 342 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 342 I C 2.504 178.697 176.117 0.128 0.000 1.115 342 I CA 1.293 62.672 61.300 0.131 0.000 1.392 342 I CB -0.594 37.440 38.000 0.056 0.000 1.065 342 I HN 0.365 nan 8.210 nan 0.000 0.418 343 H N 1.271 120.425 119.070 0.141 0.000 2.387 343 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 343 H C 2.373 177.758 175.328 0.096 0.000 1.099 343 H CA 1.987 58.095 56.048 0.101 0.000 1.315 343 H CB -0.145 29.662 29.762 0.076 0.000 1.380 343 H HN 0.363 nan 8.280 nan 0.000 0.513 344 K N 1.068 121.616 120.400 0.246 0.000 2.486 344 K HA -0.029 4.290 4.320 -0.001 0.000 0.194 344 K C 0.303 176.901 176.600 -0.003 0.000 1.033 344 K CA 0.657 57.007 56.287 0.105 0.000 1.004 344 K CB -0.470 32.063 32.500 0.054 0.000 0.798 344 K HN 0.407 nan 8.250 nan 0.000 0.495 345 H N -0.790 118.329 119.070 0.082 0.000 2.567 345 H HA 0.460 5.015 4.556 -0.001 0.000 0.345 345 H C -1.137 174.215 175.328 0.041 0.000 1.169 345 H CA -1.077 55.018 56.048 0.078 0.000 1.227 345 H CB 1.669 31.496 29.762 0.109 0.000 1.607 345 H HN 0.267 nan 8.280 nan 0.000 0.534 346 D N 1.672 122.173 120.400 0.169 0.000 2.359 346 D HA 0.117 4.756 4.640 -0.001 0.000 0.230 346 D C -0.462 175.875 176.300 0.062 0.000 1.118 346 D CA -0.301 53.762 54.000 0.104 0.000 0.844 346 D CB 0.631 41.500 40.800 0.114 0.000 1.059 346 D HN 0.281 nan 8.370 nan 0.000 0.493 347 L N 3.018 124.179 121.223 -0.104 0.000 2.818 347 L HA 0.115 4.454 4.340 -0.001 0.000 0.243 347 L C 2.077 178.949 176.870 0.004 0.000 1.185 347 L CA 0.088 54.718 54.840 -0.350 0.000 0.988 347 L CB -0.215 41.498 42.059 -0.577 0.000 1.292 347 L HN 0.415 nan 8.230 nan 0.000 0.519 348 S N -1.516 114.229 115.700 0.075 0.000 2.469 348 S HA -0.100 4.369 4.470 -0.001 0.000 0.238 348 S C 1.485 176.141 174.600 0.094 0.000 0.998 348 S CA 0.784 59.032 58.200 0.081 0.000 0.957 348 S CB -0.136 63.109 63.200 0.076 0.000 0.764 348 S HN 0.407 nan 8.310 nan 0.000 0.514 349 E N 1.599 121.888 120.200 0.149 0.000 2.481 349 E HA 0.081 4.431 4.350 -0.001 0.000 0.195 349 E C 0.029 176.702 176.600 0.123 0.000 1.047 349 E CA 0.196 56.671 56.400 0.125 0.000 0.867 349 E CB -0.376 29.398 29.700 0.124 0.000 0.858 349 E HN 0.481 nan 8.360 nan 0.000 0.513 350 T N 3.438 118.081 114.554 0.147 0.000 2.871 350 T HA -0.004 4.346 4.350 -0.001 0.000 0.296 350 T C 0.966 175.652 174.700 -0.023 0.000 0.998 350 T CA 0.113 62.252 62.100 0.064 0.000 1.162 350 T CB 0.130 68.936 68.868 -0.103 0.000 0.947 350 T HN 0.222 nan 8.240 nan 0.000 0.536 351 N N 1.183 119.884 118.700 0.002 0.000 2.200 351 N HA 0.152 4.891 4.740 -0.001 0.000 0.224 351 N C -0.093 175.362 175.510 -0.092 0.000 1.179 351 N CA -0.439 52.595 53.050 -0.026 0.000 0.877 351 N CB 0.029 38.560 38.487 0.075 0.000 1.072 351 N HN 0.465 nan 8.380 nan 0.000 0.519 352 V N -3.139 116.631 119.914 -0.240 0.000 3.019 352 V HA 0.661 4.780 4.120 -0.001 0.000 0.317 352 V C -0.966 174.922 176.094 -0.345 0.000 1.094 352 V CA -1.234 60.858 62.300 -0.346 0.000 1.000 352 V CB 1.088 32.475 31.823 -0.728 0.000 1.060 352 V HN -0.029 nan 8.190 nan 0.000 0.443 353 Y N 1.568 121.767 120.300 -0.168 0.000 2.342 353 Y HA 0.654 5.204 4.550 -0.001 0.000 0.334 353 Y C 0.029 175.872 175.900 -0.094 0.000 1.067 353 Y CA -0.541 57.505 58.100 -0.089 0.000 1.128 353 Y CB 1.771 40.153 38.460 -0.130 0.000 1.200 353 Y HN 0.679 nan 8.280 nan 0.000 0.464 354 L N 5.144 126.402 121.223 0.059 0.000 2.319 354 L HA 0.368 4.707 4.340 -0.001 0.000 0.280 354 L C -0.767 176.064 176.870 -0.065 0.000 1.099 354 L CA 0.146 54.927 54.840 -0.099 0.000 0.828 354 L CB 0.001 41.846 42.059 -0.357 0.000 1.150 354 L HN 0.446 nan 8.230 nan 0.000 0.442 355 I N 5.558 126.088 120.570 -0.066 0.000 2.390 355 I HA 0.406 4.575 4.170 -0.001 0.000 0.283 355 I C 0.458 176.555 176.117 -0.033 0.000 1.016 355 I CA -0.346 60.936 61.300 -0.029 0.000 1.151 355 I CB 1.130 39.130 38.000 -0.001 0.000 1.293 355 I HN 0.693 nan 8.210 nan 0.000 0.458 356 G N 3.701 112.549 108.800 0.080 0.000 2.454 356 G HA2 0.642 4.602 3.960 -0.001 0.000 0.329 356 G HA3 0.642 4.602 3.960 -0.001 0.000 0.329 356 G C -0.857 174.214 174.900 0.285 0.000 1.177 356 G CA -0.336 44.856 45.100 0.153 0.000 0.951 356 G HN 0.498 nan 8.290 nan 0.000 0.485 357 S N -0.766 115.009 115.700 0.126 0.000 2.532 357 S HA 0.798 5.267 4.470 -0.001 0.000 0.301 357 S C -0.351 174.144 174.600 -0.176 0.000 1.083 357 S CA -0.552 57.652 58.200 0.007 0.000 1.025 357 S CB 2.005 65.162 63.200 -0.071 0.000 1.056 357 S HN 0.743 nan 8.310 nan 0.000 0.494 358 T N 2.545 116.755 114.554 -0.573 0.000 2.916 358 T HA 0.574 4.924 4.350 -0.001 0.000 0.305 358 T C -3.086 171.243 174.700 -0.618 0.000 1.119 358 T CA -2.106 59.467 62.100 -0.878 0.000 1.008 358 T CB 1.302 69.399 68.868 -1.284 0.000 1.129 358 T HN 0.185 nan 8.240 nan 0.000 0.480 359 P HA 0.523 nan 4.420 nan 0.000 0.267 359 P C 0.031 177.210 177.300 -0.202 0.000 1.205 359 P CA 0.521 63.406 63.100 -0.358 0.000 0.765 359 P CB 0.665 32.122 31.700 -0.404 0.000 0.828 360 G N 2.259 110.954 108.800 -0.175 0.000 2.345 360 G HA2 0.276 4.236 3.960 -0.001 0.000 0.285 360 G HA3 0.276 4.236 3.960 -0.001 0.000 0.285 360 G C -1.725 172.749 174.900 -0.710 0.000 1.297 360 G CA -0.874 43.909 45.100 -0.528 0.000 0.875 360 G HN 0.399 nan 8.290 nan 0.000 0.506 361 R N -0.386 119.519 120.500 -0.992 0.000 2.451 361 R HA 0.575 4.915 4.340 -0.001 0.000 0.307 361 R C -1.509 174.334 176.300 -0.762 0.000 0.965 361 R CA -0.421 55.308 56.100 -0.618 0.000 0.865 361 R CB 1.218 31.331 30.300 -0.312 0.000 1.174 361 R HN 0.283 nan 8.270 nan 0.000 0.455 362 F N 1.801 121.746 119.950 -0.008 0.000 2.449 362 F HA 0.419 4.945 4.527 -0.001 0.000 0.342 362 F C 0.406 176.172 175.800 -0.056 0.000 1.127 362 F CA -0.637 57.366 58.000 0.006 0.000 0.975 362 F CB 1.822 40.873 39.000 0.085 0.000 1.146 362 F HN 0.216 nan 8.300 nan 0.000 0.444 363 Q N 0.934 120.793 119.800 0.097 0.000 2.445 363 Q HA 0.685 5.024 4.340 -0.001 0.000 0.281 363 Q C 0.630 176.644 176.000 0.025 0.000 1.101 363 Q CA -0.553 55.261 55.803 0.019 0.000 0.833 363 Q CB 2.520 31.256 28.738 -0.004 0.000 1.416 363 Q HN 0.861 nan 8.270 nan 0.000 0.451 364 G N 1.018 109.816 108.800 -0.004 0.000 2.622 364 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.307 364 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.307 364 G C 0.907 175.806 174.900 -0.001 0.000 1.226 364 G CA 0.794 45.894 45.100 -0.000 0.000 0.997 364 G HN 0.925 nan 8.290 nan 0.000 0.551 365 S N -0.411 115.292 115.700 0.005 0.000 2.423 365 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 365 S C 2.091 176.680 174.600 -0.019 0.000 1.014 365 S CA 1.923 60.118 58.200 -0.008 0.000 0.965 365 S CB -0.083 63.114 63.200 -0.005 0.000 0.785 365 S HN 0.730 nan 8.310 nan 0.000 0.495 366 Q N 0.565 120.380 119.800 0.025 0.000 2.378 366 Q HA 0.134 4.473 4.340 -0.001 0.000 0.205 366 Q C 2.067 178.073 176.000 0.009 0.000 0.954 366 Q CA 0.429 56.263 55.803 0.050 0.000 0.901 366 Q CB -0.084 28.800 28.738 0.243 0.000 0.981 366 Q HN 0.519 nan 8.270 nan 0.000 0.483 367 K N 0.852 121.249 120.400 -0.005 0.000 2.152 367 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 367 K C 0.598 177.121 176.600 -0.128 0.000 1.048 367 K CA 1.137 57.368 56.287 -0.093 0.000 0.933 367 K CB 0.217 32.596 32.500 -0.201 0.000 0.721 367 K HN 0.172 nan 8.250 nan 0.000 0.447 368 D N 0.184 120.528 120.400 -0.095 0.000 2.355 368 D HA -0.031 4.608 4.640 -0.001 0.000 0.218 368 D C 1.133 177.290 176.300 -0.238 0.000 1.004 368 D CA 0.312 54.268 54.000 -0.073 0.000 0.880 368 D CB 0.041 40.805 40.800 -0.060 0.000 0.911 368 D HN 0.148 nan 8.370 nan 0.000 0.528 369 N N -0.324 118.095 118.700 -0.468 0.000 2.354 369 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 369 N C 0.022 174.879 175.510 -1.087 0.000 1.021 369 N CA 0.598 53.063 53.050 -0.974 0.000 0.887 369 N CB 0.295 37.869 38.487 -1.522 0.000 0.974 369 N HN 0.276 nan 8.380 nan 0.000 0.437 370 W N -0.800 120.351 121.300 -0.248 0.000 3.032 370 W HA 0.606 5.265 4.660 -0.001 0.000 0.341 370 W C 0.908 177.380 176.519 -0.079 0.000 1.202 370 W CA -0.718 56.493 57.345 -0.224 0.000 1.132 370 W CB 0.268 29.460 29.460 -0.447 0.000 1.465 370 W HN 0.117 nan 8.180 nan 0.000 0.576 371 G N 0.738 109.697 108.800 0.265 0.000 2.574 371 G HA2 -0.449 3.510 3.960 -0.001 0.000 0.282 371 G HA3 -0.449 3.510 3.960 -0.001 0.000 0.282 371 G C 0.528 175.705 174.900 0.461 0.000 1.257 371 G CA 1.185 46.490 45.100 0.341 0.000 0.956 371 G HN 1.306 nan 8.290 nan 0.000 0.560 372 H N -1.590 117.842 119.070 0.604 0.000 2.457 372 H HA 0.257 4.813 4.556 -0.001 0.000 0.294 372 H C 2.285 177.647 175.328 0.057 0.000 1.064 372 H CA 1.833 58.055 56.048 0.289 0.000 1.330 372 H CB -0.250 29.557 29.762 0.075 0.000 1.395 372 H HN 0.359 nan 8.280 nan 0.000 0.541 373 F N 1.066 120.809 119.950 -0.344 0.000 2.234 373 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 373 F C 2.735 178.440 175.800 -0.158 0.000 1.087 373 F CA 1.289 59.148 58.000 -0.234 0.000 1.340 373 F CB -0.178 38.677 39.000 -0.241 0.000 1.031 373 F HN 0.147 nan 8.300 nan 0.000 0.500 374 R N 0.723 121.245 120.500 0.036 0.000 2.073 374 R HA -0.180 4.159 4.340 -0.001 0.000 0.234 374 R C 2.083 178.320 176.300 -0.104 0.000 1.134 374 R CA 1.559 57.625 56.100 -0.057 0.000 0.952 374 R CB -1.142 29.126 30.300 -0.054 0.000 0.850 374 R HN 0.287 nan 8.270 nan 0.000 0.433 375 L N 1.092 122.268 121.223 -0.080 0.000 2.012 375 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 375 L C 2.221 178.899 176.870 -0.321 0.000 1.073 375 L CA 2.187 56.899 54.840 -0.214 0.000 0.748 375 L CB -0.723 41.216 42.059 -0.200 0.000 0.891 375 L HN 0.310 nan 8.230 nan 0.000 0.431 376 K N -0.557 119.665 120.400 -0.297 0.000 2.032 376 K HA -0.292 4.028 4.320 -0.001 0.000 0.209 376 K C 2.297 178.729 176.600 -0.280 0.000 1.048 376 K CA 1.900 57.985 56.287 -0.336 0.000 0.927 376 K CB -0.162 32.088 32.500 -0.417 0.000 0.712 376 K HN 0.174 nan 8.250 nan 0.000 0.441 377 K N 1.090 121.361 120.400 -0.215 0.000 2.032 377 K HA -0.114 4.206 4.320 -0.001 0.000 0.209 377 K C 1.911 178.386 176.600 -0.209 0.000 1.048 377 K CA 1.501 57.683 56.287 -0.174 0.000 0.927 377 K CB -0.353 32.078 32.500 -0.115 0.000 0.712 377 K HN 0.206 nan 8.250 nan 0.000 0.441 378 L N 0.142 121.227 121.223 -0.231 0.000 2.093 378 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 378 L C 2.289 178.971 176.870 -0.314 0.000 1.085 378 L CA 0.950 55.635 54.840 -0.259 0.000 0.755 378 L CB -0.320 41.516 42.059 -0.372 0.000 0.904 378 L HN 0.183 nan 8.230 nan 0.000 0.435 379 L N -0.642 120.363 121.223 -0.364 0.000 2.072 379 L HA -0.177 4.163 4.340 -0.001 0.000 0.205 379 L C 2.638 179.343 176.870 -0.275 0.000 1.079 379 L CA 0.975 55.599 54.840 -0.361 0.000 0.752 379 L CB -0.471 41.324 42.059 -0.441 0.000 0.906 379 L HN 0.210 nan 8.230 nan 0.000 0.436 380 K N 0.326 120.568 120.400 -0.262 0.000 2.034 380 K HA -0.244 4.075 4.320 -0.001 0.000 0.214 380 K C 1.591 178.031 176.600 -0.266 0.000 1.051 380 K CA 2.189 58.338 56.287 -0.230 0.000 0.931 380 K CB 0.016 32.393 32.500 -0.205 0.000 0.715 380 K HN 0.230 nan 8.250 nan 0.000 0.446 381 D N -1.290 118.892 120.400 -0.362 0.000 2.249 381 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 381 D C 0.998 176.842 176.300 -0.759 0.000 0.962 381 D CA 1.012 54.662 54.000 -0.584 0.000 0.860 381 D CB 0.243 40.568 40.800 -0.791 0.000 0.955 381 D HN 0.359 nan 8.370 nan 0.000 0.505 382 H N -1.300 117.642 119.070 -0.214 0.000 2.916 382 H HA 0.593 5.148 4.556 -0.001 0.000 0.262 382 H C -0.155 175.074 175.328 -0.165 0.000 1.178 382 H CA -0.115 55.816 56.048 -0.194 0.000 1.090 382 H CB 0.995 30.575 29.762 -0.303 0.000 1.657 382 H HN -0.034 nan 8.280 nan 0.000 0.601 383 A N 1.289 124.043 122.820 -0.110 0.000 2.413 383 A HA 0.625 4.944 4.320 -0.001 0.000 0.307 383 A C -0.035 177.474 177.584 -0.124 0.000 1.087 383 A CA -0.575 51.402 52.037 -0.100 0.000 0.750 383 A CB 1.509 20.449 19.000 -0.101 0.000 1.296 383 A HN 0.180 nan 8.150 nan 0.000 0.423 384 S N 0.569 116.193 115.700 -0.128 0.000 2.537 384 S HA 0.729 5.199 4.470 -0.001 0.000 0.301 384 S C 0.005 174.492 174.600 -0.189 0.000 1.092 384 S CA -0.354 57.762 58.200 -0.141 0.000 1.048 384 S CB 1.295 64.424 63.200 -0.118 0.000 1.053 384 S HN 1.038 nan 8.310 nan 0.000 0.501 385 S N 3.360 118.951 115.700 -0.181 0.000 2.603 385 S HA 0.614 5.083 4.470 -0.001 0.000 0.268 385 S C 0.225 174.683 174.600 -0.236 0.000 1.317 385 S CA -0.861 57.207 58.200 -0.221 0.000 1.012 385 S CB 0.343 63.441 63.200 -0.170 0.000 0.926 385 S HN 0.922 nan 8.310 nan 0.000 0.539 386 M N -0.919 118.495 119.600 -0.309 0.000 2.690 386 M HA 0.652 5.132 4.480 -0.001 0.000 0.302 386 M C -3.387 172.811 176.300 -0.170 0.000 1.234 386 M CA -2.626 52.526 55.300 -0.248 0.000 0.853 386 M CB -0.091 32.301 32.600 -0.347 0.000 1.748 386 M HN 0.169 nan 8.290 nan 0.000 0.469 387 P HA 0.280 nan 4.420 nan 0.000 0.266 387 P C -0.750 176.560 177.300 0.018 0.000 1.195 387 P CA 0.708 63.791 63.100 -0.028 0.000 0.768 387 P CB 0.031 31.730 31.700 -0.001 0.000 0.838 388 N N 0.283 118.998 118.700 0.025 0.000 2.776 388 N HA -0.243 4.496 4.740 -0.001 0.000 0.250 388 N C 0.974 176.567 175.510 0.138 0.000 1.112 388 N CA 0.574 53.674 53.050 0.083 0.000 0.733 388 N CB -1.419 37.139 38.487 0.117 0.000 1.097 388 N HN 0.489 nan 8.380 nan 0.000 0.558 389 A N 0.396 123.202 122.820 -0.023 0.000 1.948 389 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 389 A C 1.894 179.502 177.584 0.041 0.000 1.177 389 A CA 2.074 54.033 52.037 -0.130 0.000 0.636 389 A CB -0.359 18.508 19.000 -0.223 0.000 0.815 389 A HN 0.563 nan 8.150 nan 0.000 0.449 390 E N 0.634 120.854 120.200 0.034 0.000 2.333 390 E HA -0.140 4.209 4.350 -0.001 0.000 0.200 390 E C 1.792 178.442 176.600 0.083 0.000 1.010 390 E CA 1.411 57.836 56.400 0.042 0.000 0.841 390 E CB -0.338 29.375 29.700 0.022 0.000 0.757 390 E HN 0.787 nan 8.360 nan 0.000 0.508 391 S N -1.317 114.469 115.700 0.142 0.000 2.559 391 S HA 0.083 4.552 4.470 -0.001 0.000 0.226 391 S C -0.342 174.330 174.600 0.120 0.000 1.000 391 S CA -0.784 57.485 58.200 0.114 0.000 0.948 391 S CB -0.156 63.084 63.200 0.066 0.000 0.870 391 S HN 0.153 nan 8.310 nan 0.000 0.497 392 W N 3.971 125.210 121.300 -0.102 0.000 2.485 392 W HA 0.466 5.126 4.660 -0.001 0.000 0.315 392 W C -2.736 173.702 176.519 -0.135 0.000 1.304 392 W CA -2.137 55.114 57.345 -0.158 0.000 1.345 392 W CB -0.247 29.121 29.460 -0.152 0.000 1.368 392 W HN 0.147 nan 8.180 nan 0.000 0.497 393 P HA 0.076 nan 4.420 nan 0.000 0.271 393 P C -0.559 176.766 177.300 0.043 0.000 1.244 393 P CA -0.212 62.925 63.100 0.062 0.000 0.793 393 P CB 0.697 32.441 31.700 0.072 0.000 0.984 394 V N 1.290 121.271 119.914 0.113 0.000 2.581 394 V HA 0.400 4.520 4.120 -0.001 0.000 0.303 394 V C -0.084 176.097 176.094 0.146 0.000 1.041 394 V CA -0.510 61.822 62.300 0.054 0.000 0.907 394 V CB 2.068 33.919 31.823 0.047 0.000 0.994 394 V HN 0.186 nan 8.190 nan 0.000 0.442 395 V N 2.810 122.766 119.914 0.071 0.000 2.588 395 V HA 0.857 4.977 4.120 -0.001 0.000 0.304 395 V C 0.356 176.526 176.094 0.127 0.000 1.042 395 V CA -0.326 62.048 62.300 0.122 0.000 0.877 395 V CB 1.882 33.749 31.823 0.073 0.000 0.996 395 V HN 1.000 nan 8.190 nan 0.000 0.425 396 G N 2.934 111.834 108.800 0.166 0.000 2.566 396 G HA2 0.655 4.615 3.960 -0.001 0.000 0.311 396 G HA3 0.655 4.615 3.960 -0.001 0.000 0.311 396 G C -1.416 173.460 174.900 -0.040 0.000 1.322 396 G CA -0.370 44.776 45.100 0.078 0.000 0.969 396 G HN 0.480 nan 8.290 nan 0.000 0.490 397 Q N 1.444 121.063 119.800 -0.302 0.000 2.263 397 Q HA 0.604 4.944 4.340 -0.001 0.000 0.266 397 Q C -1.857 173.963 176.000 -0.300 0.000 1.002 397 Q CA -0.658 54.889 55.803 -0.426 0.000 0.790 397 Q CB 1.923 30.452 28.738 -0.349 0.000 1.272 397 Q HN 0.628 nan 8.270 nan 0.000 0.435 398 F N 0.069 119.943 119.950 -0.126 0.000 2.923 398 F HA 0.639 5.166 4.527 -0.001 0.000 0.323 398 F C 0.342 176.139 175.800 -0.007 0.000 1.189 398 F CA -0.386 57.578 58.000 -0.059 0.000 0.930 398 F CB 1.054 40.056 39.000 0.004 0.000 1.414 398 F HN 0.305 nan 8.300 nan 0.000 0.496 399 S N -1.217 114.640 115.700 0.260 0.000 2.817 399 S HA 0.449 4.918 4.470 -0.001 0.000 0.262 399 S C -0.279 174.484 174.600 0.270 0.000 1.051 399 S CA 0.341 58.640 58.200 0.165 0.000 1.185 399 S CB 0.025 63.171 63.200 -0.089 0.000 1.152 399 S HN 0.947 nan 8.310 nan 0.000 0.653 400 S N 0.387 116.217 115.700 0.217 0.000 2.546 400 S HA 0.753 5.222 4.470 -0.001 0.000 0.274 400 S C -1.698 172.800 174.600 -0.171 0.000 1.121 400 S CA -0.436 57.770 58.200 0.010 0.000 0.887 400 S CB 1.892 65.038 63.200 -0.090 0.000 1.094 400 S HN 0.389 nan 8.310 nan 0.000 0.474 401 V N 3.207 122.900 119.914 -0.369 0.000 2.525 401 V HA 0.697 4.816 4.120 -0.001 0.000 0.299 401 V C 0.975 176.848 176.094 -0.368 0.000 1.034 401 V CA -0.370 61.591 62.300 -0.565 0.000 0.863 401 V CB 1.213 32.376 31.823 -1.099 0.000 0.999 401 V HN 1.014 nan 8.190 nan 0.000 0.423 402 G N 2.583 111.188 108.800 -0.325 0.000 2.563 402 G HA2 0.495 4.454 3.960 -0.001 0.000 0.283 402 G HA3 0.495 4.454 3.960 -0.001 0.000 0.283 402 G C 0.159 174.944 174.900 -0.191 0.000 1.309 402 G CA -0.167 44.789 45.100 -0.240 0.000 1.022 402 G HN 0.917 nan 8.290 nan 0.000 0.501 403 S N -0.417 115.189 115.700 -0.156 0.000 2.465 403 S HA 0.318 4.787 4.470 -0.001 0.000 0.279 403 S C 0.702 175.215 174.600 -0.146 0.000 1.201 403 S CA -0.725 57.414 58.200 -0.102 0.000 1.053 403 S CB 1.081 64.245 63.200 -0.060 0.000 0.953 403 S HN 0.416 nan 8.310 nan 0.000 0.488 404 L N 2.801 123.997 121.223 -0.047 0.000 2.640 404 L HA 0.436 4.776 4.340 -0.001 0.000 0.230 404 L C 1.269 178.261 176.870 0.204 0.000 1.123 404 L CA 0.170 55.022 54.840 0.021 0.000 0.900 404 L CB -0.818 41.349 42.059 0.180 0.000 1.146 404 L HN 1.099 nan 8.230 nan 0.000 0.484 405 G N -0.346 108.572 108.800 0.198 0.000 2.479 405 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.686 405 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.686 405 G C 0.316 175.382 174.900 0.277 0.000 1.295 405 G CA -0.354 44.848 45.100 0.170 0.000 0.922 405 G HN -0.017 nan 8.290 nan 0.000 0.582 406 A N -0.417 122.467 122.820 0.106 0.000 2.119 406 A HA 0.462 4.781 4.320 -0.001 0.000 0.217 406 A C 1.034 178.501 177.584 -0.195 0.000 1.153 406 A CA 2.537 54.625 52.037 0.085 0.000 0.692 406 A CB -0.547 18.463 19.000 0.017 0.000 0.799 406 A HN 1.976 nan 8.150 nan 0.000 0.458 407 D N -3.948 116.109 120.400 -0.571 0.000 2.665 407 D HA 0.215 4.855 4.640 -0.001 0.000 0.287 407 D C 0.470 175.832 176.300 -1.564 0.000 1.266 407 D CA -0.040 53.118 54.000 -1.404 0.000 0.830 407 D CB -0.014 40.372 40.800 -0.689 0.000 1.356 407 D HN 0.062 nan 8.370 nan 0.000 0.437 408 E N -0.173 119.061 120.200 -1.611 0.000 2.268 408 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 408 E C 1.118 177.513 176.600 -0.341 0.000 0.995 408 E CA 1.382 57.254 56.400 -0.879 0.000 0.836 408 E CB -0.142 29.398 29.700 -0.267 0.000 0.763 408 E HN 0.370 nan 8.360 nan 0.000 0.491 409 S N 0.206 115.724 115.700 -0.303 0.000 2.561 409 S HA 0.029 4.498 4.470 -0.001 0.000 0.225 409 S C 1.607 176.153 174.600 -0.090 0.000 0.977 409 S CA -0.035 58.073 58.200 -0.153 0.000 0.926 409 S CB 0.114 63.237 63.200 -0.129 0.000 0.769 409 S HN 0.114 nan 8.310 nan 0.000 0.533 410 K N -0.639 119.711 120.400 -0.084 0.000 2.167 410 K HA 0.069 4.388 4.320 -0.001 0.000 0.203 410 K C 1.189 177.897 176.600 0.179 0.000 1.052 410 K CA 0.933 57.238 56.287 0.030 0.000 0.956 410 K CB -0.103 32.412 32.500 0.025 0.000 0.735 410 K HN 0.721 nan 8.250 nan 0.000 0.451 411 W N -1.186 120.088 121.300 -0.042 0.000 5.465 411 W HA 0.065 4.725 4.660 -0.001 0.000 0.160 411 W C 1.435 177.949 176.519 -0.009 0.000 1.373 411 W CA -0.361 56.976 57.345 -0.014 0.000 1.891 411 W CB -0.436 29.022 29.460 -0.003 0.000 0.552 411 W HN -0.173 nan 8.180 nan 0.000 1.112 412 L N 1.622 123.007 121.223 0.270 0.000 1.978 412 L HA -0.187 4.152 4.340 -0.001 0.000 0.218 412 L C 1.655 178.474 176.870 -0.085 0.000 1.075 412 L CA 2.829 57.730 54.840 0.101 0.000 0.767 412 L CB -0.925 41.313 42.059 0.298 0.000 0.890 412 L HN 0.302 nan 8.230 nan 0.000 0.434 413 C N -1.161 118.093 119.300 -0.077 0.000 2.906 413 C HA 0.231 4.691 4.460 -0.001 0.000 0.274 413 C C 2.405 177.317 174.990 -0.130 0.000 1.257 413 C CA 0.332 59.288 59.018 -0.104 0.000 1.695 413 C CB -1.335 26.369 27.740 -0.061 0.000 1.958 413 C HN 0.771 nan 8.230 nan 0.000 0.619 414 S N 1.946 117.555 115.700 -0.152 0.000 2.583 414 S HA -0.028 4.442 4.470 -0.001 0.000 0.203 414 S C 1.613 176.083 174.600 -0.217 0.000 0.952 414 S CA 0.670 58.785 58.200 -0.142 0.000 0.887 414 S CB -0.669 62.482 63.200 -0.081 0.000 0.857 414 S HN 0.716 nan 8.310 nan 0.000 0.611 415 E N 0.245 120.265 120.200 -0.300 0.000 2.086 415 E HA 0.003 4.352 4.350 -0.001 0.000 0.190 415 E C 1.973 178.153 176.600 -0.701 0.000 0.975 415 E CA 0.509 56.686 56.400 -0.371 0.000 0.813 415 E CB -0.538 29.066 29.700 -0.160 0.000 0.768 415 E HN 0.447 nan 8.360 nan 0.000 0.457 416 F N 2.321 121.545 119.950 -1.211 0.000 2.084 416 F HA 0.003 4.529 4.527 -0.001 0.000 0.296 416 F C 2.317 177.670 175.800 -0.747 0.000 1.111 416 F CA 1.684 58.897 58.000 -1.311 0.000 1.224 416 F CB -0.085 37.877 39.000 -1.731 0.000 0.991 416 F HN -0.151 nan 8.300 nan 0.000 0.471 417 K N -0.124 119.920 120.400 -0.593 0.000 2.097 417 K HA -0.212 4.107 4.320 -0.001 0.000 0.205 417 K C 2.066 178.429 176.600 -0.395 0.000 1.050 417 K CA 1.521 57.526 56.287 -0.470 0.000 0.938 417 K CB -0.169 32.190 32.500 -0.235 0.000 0.718 417 K HN 0.123 nan 8.250 nan 0.000 0.442 418 E N 0.208 120.195 120.200 -0.355 0.000 2.118 418 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 418 E C 1.828 178.227 176.600 -0.334 0.000 0.992 418 E CA 1.355 57.584 56.400 -0.285 0.000 0.804 418 E CB -0.069 29.489 29.700 -0.236 0.000 0.741 418 E HN 0.153 nan 8.360 nan 0.000 0.458 419 S N -0.494 114.943 115.700 -0.439 0.000 2.355 419 S HA -0.084 4.385 4.470 -0.001 0.000 0.222 419 S C 1.798 176.141 174.600 -0.428 0.000 1.031 419 S CA 1.247 59.184 58.200 -0.438 0.000 0.993 419 S CB -0.139 62.835 63.200 -0.376 0.000 0.859 419 S HN 0.314 nan 8.310 nan 0.000 0.453 420 M N 1.103 120.389 119.600 -0.523 0.000 2.460 420 M HA -0.013 4.467 4.480 -0.001 0.000 0.263 420 M C 1.240 177.519 176.300 -0.034 0.000 1.071 420 M CA 0.905 56.025 55.300 -0.299 0.000 1.096 420 M CB -0.655 31.699 32.600 -0.410 0.000 1.408 420 M HN 0.310 nan 8.290 nan 0.000 0.463 421 L N -2.533 118.612 121.223 -0.130 0.000 2.628 421 L HA 0.315 4.655 4.340 -0.001 0.000 0.229 421 L C 0.450 177.276 176.870 -0.074 0.000 1.137 421 L CA 0.014 54.824 54.840 -0.050 0.000 0.909 421 L CB -1.497 40.520 42.059 -0.071 0.000 1.137 421 L HN -0.212 nan 8.230 nan 0.000 0.470 422 T N 2.711 117.187 114.554 -0.130 0.000 2.902 422 T HA 0.489 4.839 4.350 -0.001 0.000 0.301 422 T C -0.080 174.545 174.700 -0.126 0.000 1.012 422 T CA 0.629 62.635 62.100 -0.156 0.000 1.151 422 T CB 0.421 69.153 68.868 -0.226 0.000 0.946 422 T HN 0.203 nan 8.240 nan 0.000 0.542 423 L N 3.243 124.385 121.223 -0.135 0.000 2.620 423 L HA 0.554 4.893 4.340 -0.001 0.000 0.261 423 L C 0.497 177.275 176.870 -0.153 0.000 0.978 423 L CA -0.578 54.177 54.840 -0.141 0.000 0.897 423 L CB 1.118 43.086 42.059 -0.152 0.000 1.207 423 L HN 1.010 nan 8.230 nan 0.000 0.425 435 V N 4.735 124.671 119.914 0.037 0.000 2.529 435 V HA 0.314 4.434 4.120 -0.001 0.000 0.292 435 V C -2.295 173.848 176.094 0.082 0.000 1.028 435 V CA -1.002 61.332 62.300 0.056 0.000 1.074 435 V CB 0.005 31.851 31.823 0.039 0.000 0.958 435 V HN 0.218 nan 8.190 nan 0.000 0.481 436 P HA 0.242 nan 4.420 nan 0.000 0.271 436 P C -0.791 176.608 177.300 0.165 0.000 1.216 436 P CA -0.303 62.870 63.100 0.121 0.000 0.771 436 P CB 0.605 32.416 31.700 0.186 0.000 0.864 437 L N 5.110 126.417 121.223 0.140 0.000 2.325 437 L HA 0.460 4.800 4.340 -0.001 0.000 0.281 437 L C -1.486 175.497 176.870 0.189 0.000 1.004 437 L CA -0.627 54.327 54.840 0.190 0.000 0.823 437 L CB 0.495 42.617 42.059 0.106 0.000 1.236 437 L HN 0.212 nan 8.230 nan 0.000 0.415 438 Y N 5.607 126.005 120.300 0.163 0.000 2.331 438 Y HA 0.611 5.161 4.550 -0.001 0.000 0.338 438 Y C -0.497 175.480 175.900 0.128 0.000 0.976 438 Y CA -0.566 57.567 58.100 0.056 0.000 1.137 438 Y CB 1.448 39.794 38.460 -0.190 0.000 1.172 438 Y HN 0.405 nan 8.280 nan 0.000 0.478 439 L N 5.332 126.792 121.223 0.395 0.000 2.333 439 L HA 0.586 4.925 4.340 -0.001 0.000 0.280 439 L C -0.671 176.229 176.870 0.050 0.000 1.004 439 L CA -0.631 54.386 54.840 0.294 0.000 0.820 439 L CB 1.671 44.034 42.059 0.506 0.000 1.247 439 L HN 0.522 nan 8.230 nan 0.000 0.416 440 I N 3.499 123.912 120.570 -0.262 0.000 2.339 440 I HA 0.391 4.561 4.170 -0.001 0.000 0.290 440 I C -1.165 174.576 176.117 -0.628 0.000 0.994 440 I CA -0.629 60.477 61.300 -0.324 0.000 1.191 440 I CB 1.297 39.094 38.000 -0.337 0.000 1.343 440 I HN 0.512 nan 8.210 nan 0.000 0.458 441 Y N 8.193 128.153 120.300 -0.566 0.000 2.436 441 Y HA 0.390 4.939 4.550 -0.001 0.000 0.327 441 Y C -2.820 173.034 175.900 -0.076 0.000 1.138 441 Y CA -2.031 55.724 58.100 -0.575 0.000 1.042 441 Y CB 2.402 40.285 38.460 -0.962 0.000 1.302 441 Y HN 0.363 nan 8.280 nan 0.000 0.439 442 P HA 0.055 nan 4.420 nan 0.000 0.263 442 P C -0.641 176.580 177.300 -0.132 0.000 1.195 442 P CA 0.407 63.289 63.100 -0.364 0.000 0.762 442 P CB 0.696 32.077 31.700 -0.532 0.000 0.799 443 S N 1.890 117.544 115.700 -0.077 0.000 2.608 443 S HA 0.069 4.538 4.470 -0.001 0.000 0.261 443 S C 1.406 175.976 174.600 -0.050 0.000 1.314 443 S CA -0.596 57.490 58.200 -0.190 0.000 0.992 443 S CB 0.131 63.024 63.200 -0.511 0.000 0.935 443 S HN 0.177 nan 8.310 nan 0.000 0.564 444 V N 0.993 120.906 119.914 -0.001 0.000 2.392 444 V HA -0.139 3.981 4.120 -0.001 0.000 0.249 444 V C 2.791 178.863 176.094 -0.036 0.000 1.059 444 V CA 2.445 64.773 62.300 0.047 0.000 1.051 444 V CB -1.304 30.460 31.823 -0.099 0.000 0.658 444 V HN 1.000 nan 8.190 nan 0.000 0.455 445 E N 0.706 120.857 120.200 -0.082 0.000 2.152 445 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 445 E C 1.901 178.427 176.600 -0.123 0.000 0.983 445 E CA 1.555 57.900 56.400 -0.092 0.000 0.818 445 E CB -0.404 29.247 29.700 -0.082 0.000 0.758 445 E HN 0.728 nan 8.360 nan 0.000 0.467 446 N N -0.753 117.871 118.700 -0.126 0.000 2.069 446 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 446 N C 1.671 177.061 175.510 -0.201 0.000 1.031 446 N CA 1.500 54.478 53.050 -0.120 0.000 0.852 446 N CB 0.032 38.465 38.487 -0.090 0.000 1.018 446 N HN 0.018 nan 8.380 nan 0.000 0.423 447 V N 1.143 120.891 119.914 -0.277 0.000 2.283 447 V HA -0.179 3.941 4.120 -0.001 0.000 0.243 447 V C 2.357 178.183 176.094 -0.447 0.000 1.039 447 V CA 1.388 63.419 62.300 -0.447 0.000 1.016 447 V CB -0.545 30.834 31.823 -0.740 0.000 0.650 447 V HN 0.284 nan 8.190 nan 0.000 0.449 448 R N 0.797 121.042 120.500 -0.425 0.000 2.096 448 R HA -0.201 4.138 4.340 -0.001 0.000 0.240 448 R C 2.059 178.120 176.300 -0.399 0.000 1.139 448 R CA 2.213 57.933 56.100 -0.633 0.000 0.952 448 R CB -0.494 29.546 30.300 -0.434 0.000 0.854 448 R HN 0.664 nan 8.270 nan 0.000 0.436 449 T N -1.186 113.219 114.554 -0.248 0.000 3.272 449 T HA 0.092 4.441 4.350 -0.001 0.000 0.250 449 T C 0.632 175.243 174.700 -0.149 0.000 1.082 449 T CA 0.037 62.035 62.100 -0.171 0.000 0.968 449 T CB -0.071 68.727 68.868 -0.116 0.000 1.015 449 T HN 0.274 nan 8.240 nan 0.000 0.563 450 S N 0.443 116.035 115.700 -0.179 0.000 2.645 450 S HA 0.449 4.918 4.470 -0.001 0.000 0.266 450 S C 1.341 175.885 174.600 -0.093 0.000 1.258 450 S CA -0.969 57.146 58.200 -0.141 0.000 0.990 450 S CB 0.667 63.748 63.200 -0.197 0.000 0.967 450 S HN 0.237 nan 8.310 nan 0.000 0.556 451 L N 0.433 121.615 121.223 -0.068 0.000 2.089 451 L HA -0.176 4.163 4.340 -0.001 0.000 0.213 451 L C 2.561 179.491 176.870 0.101 0.000 1.079 451 L CA 1.848 56.674 54.840 -0.023 0.000 0.758 451 L CB -0.588 41.445 42.059 -0.044 0.000 0.891 451 L HN 0.795 nan 8.230 nan 0.000 0.433 452 E N -1.061 119.172 120.200 0.055 0.000 2.415 452 E HA 0.160 4.509 4.350 -0.001 0.000 0.197 452 E C 1.172 177.799 176.600 0.046 0.000 1.007 452 E CA 0.341 56.792 56.400 0.085 0.000 0.890 452 E CB 0.405 30.084 29.700 -0.034 0.000 0.891 452 E HN 0.482 nan 8.360 nan 0.000 0.496 453 G N 0.938 109.735 108.800 -0.004 0.000 2.562 453 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.250 453 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.250 453 G C 0.330 175.082 174.900 -0.246 0.000 1.269 453 G CA 0.222 45.251 45.100 -0.118 0.000 0.919 453 G HN 0.185 nan 8.290 nan 0.000 0.574 454 Y N 1.646 121.865 120.300 -0.135 0.000 2.193 454 Y HA -0.034 4.515 4.550 -0.001 0.000 0.285 454 Y C 0.806 176.380 175.900 -0.542 0.000 1.166 454 Y CA 2.429 60.314 58.100 -0.358 0.000 1.181 454 Y CB -1.581 36.904 38.460 0.041 0.000 0.976 454 Y HN 0.345 nan 8.280 nan 0.000 0.520 455 P HA -0.167 nan 4.420 nan 0.000 0.219 455 P C 1.453 178.686 177.300 -0.112 0.000 1.146 455 P CA 1.967 65.113 63.100 0.076 0.000 0.808 455 P CB -0.163 31.608 31.700 0.118 0.000 0.779 456 A N 0.063 122.735 122.820 -0.247 0.000 2.032 456 A HA -0.157 4.162 4.320 -0.001 0.000 0.221 456 A C 2.391 179.711 177.584 -0.440 0.000 1.165 456 A CA 2.010 53.861 52.037 -0.310 0.000 0.645 456 A CB -1.855 16.922 19.000 -0.371 0.000 0.807 456 A HN 0.315 nan 8.150 nan 0.000 0.453 457 G N -0.933 107.422 108.800 -0.742 0.000 2.509 457 G HA2 0.120 4.080 3.960 -0.001 0.000 0.218 457 G HA3 0.120 4.080 3.960 -0.001 0.000 0.218 457 G C 1.329 176.320 174.900 0.153 0.000 1.124 457 G CA 0.992 45.563 45.100 -0.882 0.000 0.776 457 G HN 0.696 nan 8.290 nan 0.000 0.547 458 G N 0.317 109.254 108.800 0.229 0.000 2.470 458 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.220 458 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.220 458 G C 1.476 176.631 174.900 0.425 0.000 1.121 458 G CA 1.101 46.518 45.100 0.529 0.000 0.766 458 G HN 0.402 nan 8.290 nan 0.000 0.553 459 S N -0.296 115.521 115.700 0.195 0.000 2.575 459 S HA 0.395 4.864 4.470 -0.001 0.000 0.237 459 S C 0.147 174.826 174.600 0.131 0.000 0.975 459 S CA -0.314 57.982 58.200 0.159 0.000 0.960 459 S CB 0.271 63.516 63.200 0.076 0.000 0.822 459 S HN 0.183 nan 8.310 nan 0.000 0.472 460 L N 2.817 124.120 121.223 0.133 0.000 2.556 460 L HA 0.333 4.672 4.340 -0.001 0.000 0.243 460 L C -2.462 174.544 176.870 0.227 0.000 1.331 460 L CA -1.450 53.507 54.840 0.195 0.000 0.927 460 L CB 1.376 43.508 42.059 0.122 0.000 1.219 460 L HN -0.116 nan 8.230 nan 0.000 0.490 461 P HA -0.058 nan 4.420 nan 0.000 0.226 461 P C -0.564 176.264 177.300 -0.786 0.000 1.758 461 P CA -0.156 62.219 63.100 -1.209 0.000 0.896 461 P CB -0.286 30.646 31.700 -1.280 0.000 1.784 462 Y N 2.521 122.634 120.300 -0.312 0.000 2.480 462 Y HA 0.218 4.767 4.550 -0.001 0.000 0.341 462 Y C 0.644 176.562 175.900 0.030 0.000 1.031 462 Y CA -1.352 56.692 58.100 -0.094 0.000 1.295 462 Y CB 0.217 38.718 38.460 0.067 0.000 1.162 462 Y HN 0.064 nan 8.280 nan 0.000 0.523 463 S N 4.890 120.722 115.700 0.219 0.000 2.585 463 S HA 0.223 4.692 4.470 -0.001 0.000 0.277 463 S C 1.106 175.713 174.600 0.011 0.000 1.241 463 S CA -0.788 57.589 58.200 0.294 0.000 1.041 463 S CB 1.266 64.689 63.200 0.372 0.000 0.987 463 S HN 0.724 nan 8.310 nan 0.000 0.512 464 I N 2.168 122.745 120.570 0.011 0.000 2.264 464 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 464 I C 2.343 178.434 176.117 -0.044 0.000 1.111 464 I CA 1.736 62.987 61.300 -0.081 0.000 1.382 464 I CB -0.478 37.482 38.000 -0.066 0.000 1.060 464 I HN 0.837 nan 8.210 nan 0.000 0.418 465 Q N -0.363 119.447 119.800 0.017 0.000 2.096 465 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 465 Q C 2.153 178.170 176.000 0.027 0.000 0.982 465 Q CA 2.647 58.467 55.803 0.029 0.000 0.850 465 Q CB -0.596 28.178 28.738 0.060 0.000 0.901 465 Q HN 0.499 nan 8.270 nan 0.000 0.422 466 T N 0.099 114.681 114.554 0.047 0.000 2.770 466 T HA -0.038 4.311 4.350 -0.001 0.000 0.263 466 T C 1.886 176.618 174.700 0.053 0.000 1.039 466 T CA 1.060 63.208 62.100 0.080 0.000 1.142 466 T CB -0.435 68.545 68.868 0.188 0.000 0.868 466 T HN 0.393 nan 8.240 nan 0.000 0.435 467 A N 2.317 125.085 122.820 -0.087 0.000 1.933 467 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 467 A C 2.246 179.811 177.584 -0.032 0.000 1.175 467 A CA 1.872 53.823 52.037 -0.144 0.000 0.628 467 A CB -0.618 18.047 19.000 -0.558 0.000 0.814 467 A HN 0.759 nan 8.150 nan 0.000 0.444 468 E N 0.444 120.620 120.200 -0.041 0.000 2.204 468 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 468 E C 1.306 177.903 176.600 -0.005 0.000 0.989 468 E CA 1.288 57.678 56.400 -0.017 0.000 0.824 468 E CB -0.302 29.388 29.700 -0.016 0.000 0.756 468 E HN 0.653 nan 8.360 nan 0.000 0.477 469 K N 0.676 121.078 120.400 0.003 0.000 2.487 469 K HA -0.048 4.272 4.320 -0.001 0.000 0.192 469 K C 1.016 177.647 176.600 0.052 0.000 1.027 469 K CA 0.685 56.992 56.287 0.033 0.000 1.054 469 K CB 0.073 32.599 32.500 0.043 0.000 0.824 469 K HN 0.363 nan 8.250 nan 0.000 0.510 470 Q N -0.730 119.023 119.800 -0.079 0.000 2.275 470 Q HA 0.225 4.565 4.340 -0.001 0.000 0.314 470 Q C -0.203 175.311 176.000 -0.810 0.000 0.851 470 Q CA -0.324 55.280 55.803 -0.332 0.000 1.083 470 Q CB 0.102 28.624 28.738 -0.360 0.000 1.341 470 Q HN -0.091 nan 8.270 nan 0.000 0.402 471 N N 1.791 120.228 118.700 -0.437 0.000 2.192 471 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 471 N C 1.403 176.605 175.510 -0.514 0.000 1.013 471 N CA 2.042 54.807 53.050 -0.475 0.000 0.863 471 N CB -0.240 38.185 38.487 -0.104 0.000 0.990 471 N HN 0.715 nan 8.380 nan 0.000 0.430 472 W N 1.059 122.231 121.300 -0.214 0.000 2.313 472 W HA -0.162 4.497 4.660 -0.001 0.000 0.293 472 W C 1.592 178.036 176.519 -0.124 0.000 1.216 472 W CA 0.206 57.474 57.345 -0.128 0.000 1.223 472 W CB -1.186 28.246 29.460 -0.047 0.000 1.138 472 W HN 0.032 nan 8.180 nan 0.000 0.535 473 L N 1.459 121.991 121.223 -1.151 0.000 2.201 473 L HA -0.080 4.259 4.340 -0.001 0.000 0.212 473 L C 2.519 179.068 176.870 -0.534 0.000 1.105 473 L CA 2.057 56.339 54.840 -0.930 0.000 0.775 473 L CB -0.956 40.280 42.059 -1.371 0.000 0.913 473 L HN 0.008 nan 8.230 nan 0.000 0.440 474 H N -1.635 117.080 119.070 -0.591 0.000 2.495 474 H HA -0.018 4.537 4.556 -0.001 0.000 0.287 474 H C 2.192 177.296 175.328 -0.374 0.000 1.033 474 H CA 0.736 56.366 56.048 -0.697 0.000 1.307 474 H CB 0.035 29.545 29.762 -0.420 0.000 1.401 474 H HN 0.533 nan 8.280 nan 0.000 0.555 475 S N 0.101 115.704 115.700 -0.162 0.000 2.555 475 S HA -0.128 4.341 4.470 -0.001 0.000 0.230 475 S C 1.157 175.605 174.600 -0.253 0.000 0.978 475 S CA 0.509 58.593 58.200 -0.194 0.000 0.934 475 S CB -0.303 62.769 63.200 -0.215 0.000 0.766 475 S HN 0.386 nan 8.310 nan 0.000 0.533 476 Y N 0.576 120.877 120.300 0.001 0.000 2.482 476 Y HA 0.420 4.969 4.550 -0.001 0.000 0.270 476 Y C 0.653 176.741 175.900 0.314 0.000 1.152 476 Y CA -1.068 57.130 58.100 0.164 0.000 1.292 476 Y CB -0.092 38.517 38.460 0.247 0.000 1.070 476 Y HN 0.258 nan 8.280 nan 0.000 0.528 477 F N 0.131 120.023 119.950 -0.098 0.000 2.429 477 F HA 0.244 4.770 4.527 -0.001 0.000 0.348 477 F C 0.087 175.551 175.800 -0.560 0.000 1.109 477 F CA -0.411 57.398 58.000 -0.318 0.000 1.232 477 F CB 0.526 39.102 39.000 -0.706 0.000 1.157 477 F HN 0.012 nan 8.300 nan 0.000 0.564 478 H N 1.305 120.320 119.070 -0.093 0.000 2.690 478 H HA 0.305 4.860 4.556 -0.001 0.000 0.368 478 H C -0.699 174.764 175.328 0.225 0.000 1.150 478 H CA -1.064 55.036 56.048 0.088 0.000 1.174 478 H CB 1.449 31.277 29.762 0.109 0.000 1.684 478 H HN 0.410 nan 8.280 nan 0.000 0.538 479 K N 1.055 121.718 120.400 0.439 0.000 2.380 479 K HA -0.041 4.279 4.320 -0.001 0.000 0.267 479 K C -0.239 176.449 176.600 0.147 0.000 0.990 479 K CA -0.187 56.277 56.287 0.295 0.000 0.946 479 K CB 0.958 33.546 32.500 0.147 0.000 0.937 479 K HN 0.521 nan 8.250 nan 0.000 0.491 480 W N 2.405 123.655 121.300 -0.084 0.000 2.356 480 W HA 0.151 4.810 4.660 -0.001 0.000 0.311 480 W C -0.722 175.729 176.519 -0.112 0.000 1.328 480 W CA 0.113 57.362 57.345 -0.160 0.000 1.251 480 W CB 1.084 30.418 29.460 -0.210 0.000 1.280 480 W HN 0.393 nan 8.180 nan 0.000 0.524 481 S N 4.341 119.515 115.700 -0.878 0.000 2.572 481 S HA 0.706 5.176 4.470 -0.001 0.000 0.274 481 S C -0.698 173.398 174.600 -0.839 0.000 1.150 481 S CA -0.130 57.658 58.200 -0.687 0.000 0.944 481 S CB 1.396 64.398 63.200 -0.329 0.000 1.071 481 S HN 0.754 nan 8.310 nan 0.000 0.479 482 A N 3.869 126.321 122.820 -0.612 0.000 3.165 482 A HA 0.383 4.702 4.320 -0.001 0.000 0.212 482 A C 0.833 178.258 177.584 -0.265 0.000 0.935 482 A CA -0.298 51.464 52.037 -0.458 0.000 1.100 482 A CB 0.061 18.767 19.000 -0.489 0.000 1.260 482 A HN 0.692 nan 8.150 nan 0.000 0.532 483 E N -0.112 119.959 120.200 -0.215 0.000 2.097 483 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 483 E C 1.904 178.446 176.600 -0.098 0.000 1.000 483 E CA 1.904 58.215 56.400 -0.150 0.000 0.804 483 E CB -0.481 29.161 29.700 -0.097 0.000 0.740 483 E HN 0.620 nan 8.360 nan 0.000 0.454 484 T N 0.473 114.980 114.554 -0.080 0.000 2.822 484 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 484 T C 1.578 176.324 174.700 0.076 0.000 1.064 484 T CA 1.923 64.024 62.100 0.002 0.000 1.131 484 T CB -0.072 68.774 68.868 -0.036 0.000 0.858 484 T HN 0.243 nan 8.240 nan 0.000 0.483 485 S N -1.391 114.279 115.700 -0.050 0.000 2.730 485 S HA 0.491 4.961 4.470 -0.001 0.000 0.244 485 S C 1.405 175.888 174.600 -0.195 0.000 1.022 485 S CA 0.448 58.654 58.200 0.010 0.000 1.014 485 S CB 0.201 63.184 63.200 -0.362 0.000 0.963 485 S HN 0.902 nan 8.310 nan 0.000 0.540 486 G N 1.894 110.322 108.800 -0.619 0.000 2.179 486 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 486 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 486 G C 0.445 175.069 174.900 -0.461 0.000 1.010 486 G CA 0.405 44.834 45.100 -1.118 0.000 0.736 486 G HN 0.571 nan 8.290 nan 0.000 0.513 487 R N -0.384 119.983 120.500 -0.221 0.000 2.629 487 R HA 0.326 4.665 4.340 -0.001 0.000 0.386 487 R C 2.052 178.441 176.300 0.147 0.000 1.071 487 R CA 0.443 56.534 56.100 -0.014 0.000 1.104 487 R CB 0.220 30.570 30.300 0.082 0.000 1.370 487 R HN 0.237 nan 8.270 nan 0.000 0.574 488 S N 1.173 116.868 115.700 -0.009 0.000 2.419 488 S HA -0.087 4.382 4.470 -0.001 0.000 0.235 488 S C 1.241 175.939 174.600 0.164 0.000 1.019 488 S CA 1.101 59.309 58.200 0.014 0.000 0.982 488 S CB -0.040 63.097 63.200 -0.105 0.000 0.789 488 S HN 0.429 nan 8.310 nan 0.000 0.490 489 N N 0.896 119.635 118.700 0.065 0.000 2.280 489 N HA 0.206 4.946 4.740 -0.001 0.000 0.192 489 N C -0.143 175.357 175.510 -0.018 0.000 1.109 489 N CA 0.093 53.149 53.050 0.010 0.000 0.855 489 N CB 0.443 38.907 38.487 -0.038 0.000 0.974 489 N HN 0.223 nan 8.380 nan 0.000 0.482 490 A N 1.748 124.585 122.820 0.029 0.000 2.341 490 A HA 0.386 4.705 4.320 -0.001 0.000 0.326 490 A C 0.560 178.020 177.584 -0.206 0.000 1.402 490 A CA -0.502 51.498 52.037 -0.061 0.000 0.957 490 A CB 0.235 19.220 19.000 -0.026 0.000 1.151 490 A HN -0.015 nan 8.150 nan 0.000 0.533 491 M N 4.112 123.519 119.600 -0.322 0.000 2.251 491 M HA 0.127 4.606 4.480 -0.001 0.000 0.343 491 M C -2.151 173.745 176.300 -0.673 0.000 1.245 491 M CA -2.089 52.870 55.300 -0.568 0.000 1.061 491 M CB -0.236 32.092 32.600 -0.454 0.000 1.723 491 M HN 0.390 nan 8.290 nan 0.000 0.449 492 P HA 0.046 nan 4.420 nan 0.000 0.276 492 P C -0.104 176.942 177.300 -0.425 0.000 1.243 492 P CA 0.332 62.866 63.100 -0.944 0.000 0.768 492 P CB 0.521 31.307 31.700 -1.524 0.000 0.856 493 H N 3.136 122.011 119.070 -0.324 0.000 2.986 493 H HA 0.296 4.852 4.556 -0.001 0.000 0.267 493 H C 0.599 175.873 175.328 -0.090 0.000 1.072 493 H CA -0.503 55.437 56.048 -0.180 0.000 1.202 493 H CB 0.690 30.358 29.762 -0.157 0.000 1.535 493 H HN 0.353 nan 8.280 nan 0.000 0.522 494 I N 2.324 122.858 120.570 -0.060 0.000 2.836 494 I HA 0.024 4.193 4.170 -0.001 0.000 0.285 494 I C -0.696 175.442 176.117 0.035 0.000 1.174 494 I CA 0.119 61.451 61.300 0.052 0.000 1.405 494 I CB 0.393 38.501 38.000 0.181 0.000 1.385 494 I HN 0.052 nan 8.210 nan 0.000 0.594 495 K N 4.449 124.930 120.400 0.135 0.000 2.378 495 K HA 0.583 4.903 4.320 -0.001 0.000 0.252 495 K C -1.125 175.607 176.600 0.220 0.000 0.931 495 K CA -0.605 55.776 56.287 0.156 0.000 0.794 495 K CB 2.180 34.837 32.500 0.262 0.000 1.181 495 K HN 0.667 nan 8.250 nan 0.000 0.425 496 T N -1.231 113.337 114.554 0.023 0.000 2.894 496 T HA 0.647 4.996 4.350 -0.001 0.000 0.309 496 T C -1.320 173.189 174.700 -0.319 0.000 1.208 496 T CA -0.894 61.198 62.100 -0.013 0.000 1.016 496 T CB 0.580 69.442 68.868 -0.008 0.000 1.192 496 T HN 0.402 nan 8.240 nan 0.000 0.491 497 Y N 1.350 121.641 120.300 -0.014 0.000 2.524 497 Y HA 0.793 5.342 4.550 -0.001 0.000 0.347 497 Y C 0.059 175.832 175.900 -0.211 0.000 1.005 497 Y CA -1.283 56.861 58.100 0.073 0.000 1.025 497 Y CB 2.486 41.150 38.460 0.339 0.000 1.275 497 Y HN 1.079 nan 8.280 nan 0.000 0.460 498 M N 0.831 120.243 119.600 -0.313 0.000 2.833 498 M HA 0.711 5.190 4.480 -0.001 0.000 0.270 498 M C -1.918 173.823 176.300 -0.932 0.000 1.209 498 M CA -0.987 53.835 55.300 -0.796 0.000 0.826 498 M CB 2.689 35.090 32.600 -0.332 0.000 1.657 498 M HN 0.515 nan 8.290 nan 0.000 0.492 499 R N 1.432 121.282 120.500 -1.084 0.000 2.494 499 R HA 0.602 4.942 4.340 -0.001 0.000 0.284 499 R C -2.923 173.237 176.300 -0.233 0.000 1.525 499 R CA -1.337 54.371 56.100 -0.653 0.000 1.460 499 R CB 0.833 30.622 30.300 -0.852 0.000 1.134 499 R HN 0.384 nan 8.270 nan 0.000 0.592 500 P HA 0.142 nan 4.420 nan 0.000 0.274 500 P C -0.471 176.495 177.300 -0.557 0.000 1.237 500 P CA -0.346 62.570 63.100 -0.306 0.000 0.793 500 P CB 1.130 32.628 31.700 -0.336 0.000 0.977 501 S N 1.909 116.960 115.700 -1.081 0.000 2.606 501 S HA 0.174 4.644 4.470 -0.001 0.000 0.257 501 S C -1.664 172.188 174.600 -1.246 0.000 1.327 501 S CA -0.678 56.339 58.200 -1.971 0.000 0.984 501 S CB -0.841 61.275 63.200 -1.807 0.000 0.941 501 S HN 0.281 nan 8.310 nan 0.000 0.576 502 P HA -0.033 nan 4.420 nan 0.000 0.222 502 P C 0.489 177.450 177.300 -0.565 0.000 1.147 502 P CA 1.237 63.939 63.100 -0.663 0.000 0.790 502 P CB -0.182 31.287 31.700 -0.385 0.000 0.780 503 D N -2.241 117.878 120.400 -0.469 0.000 2.368 503 D HA 0.003 4.642 4.640 -0.001 0.000 0.218 503 D C 0.251 176.519 176.300 -0.052 0.000 1.112 503 D CA -0.760 53.130 54.000 -0.182 0.000 0.834 503 D CB -1.032 39.697 40.800 -0.119 0.000 0.953 503 D HN 0.089 nan 8.370 nan 0.000 0.505 504 F N 0.242 120.024 119.950 -0.279 0.000 3.006 504 F HA -0.305 4.222 4.527 -0.001 0.000 0.289 504 F C 1.687 177.364 175.800 -0.206 0.000 0.772 504 F CA 0.854 58.701 58.000 -0.255 0.000 1.162 504 F CB -2.391 36.474 39.000 -0.226 0.000 1.382 504 F HN 0.208 nan 8.300 nan 0.000 0.406 505 S N -0.958 114.676 115.700 -0.110 0.000 2.501 505 S HA 0.128 4.597 4.470 -0.001 0.000 0.220 505 S C 0.576 175.125 174.600 -0.084 0.000 0.997 505 S CA 0.532 58.686 58.200 -0.076 0.000 0.919 505 S CB 0.266 63.421 63.200 -0.075 0.000 0.778 505 S HN 0.579 nan 8.310 nan 0.000 0.523 506 K N 0.881 121.185 120.400 -0.161 0.000 2.480 506 K HA 0.747 5.066 4.320 -0.001 0.000 0.258 506 K C -1.058 175.482 176.600 -0.101 0.000 0.990 506 K CA -1.277 54.961 56.287 -0.082 0.000 0.857 506 K CB 1.679 34.170 32.500 -0.017 0.000 1.384 506 K HN 0.287 nan 8.250 nan 0.000 0.446 507 I N -2.705 117.890 120.570 0.042 0.000 2.647 507 I HA 0.578 4.747 4.170 -0.001 0.000 0.295 507 I C 0.229 176.416 176.117 0.115 0.000 1.078 507 I CA -1.015 60.318 61.300 0.054 0.000 1.048 507 I CB 2.418 40.405 38.000 -0.022 0.000 1.239 507 I HN 0.807 nan 8.210 nan 0.000 0.421 508 A N 5.272 128.158 122.820 0.109 0.000 2.072 508 A HA 0.253 4.572 4.320 -0.001 0.000 0.216 508 A C 0.309 177.946 177.584 0.088 0.000 1.156 508 A CA 0.694 52.743 52.037 0.019 0.000 0.701 508 A CB -0.045 18.930 19.000 -0.043 0.000 0.816 508 A HN 0.930 nan 8.150 nan 0.000 0.458 509 W N -4.632 116.675 121.300 0.011 0.000 3.064 509 W HA 0.559 5.218 4.660 -0.001 0.000 0.328 509 W C -2.390 174.206 176.519 0.129 0.000 1.210 509 W CA -1.662 55.724 57.345 0.069 0.000 1.178 509 W CB 0.045 29.521 29.460 0.027 0.000 1.416 509 W HN 0.007 nan 8.180 nan 0.000 0.568 510 F N 2.852 123.007 119.950 0.342 0.000 2.581 510 F HA 0.705 5.231 4.527 -0.001 0.000 0.311 510 F C -1.808 174.260 175.800 0.447 0.000 1.113 510 F CA -1.037 57.007 58.000 0.073 0.000 0.935 510 F CB 1.903 40.425 39.000 -0.796 0.000 1.232 510 F HN 0.344 nan 8.300 nan 0.000 0.445 511 L N 7.203 128.453 121.223 0.044 0.000 2.385 511 L HA 0.806 5.146 4.340 -0.001 0.000 0.273 511 L C -1.973 174.980 176.870 0.139 0.000 0.990 511 L CA -0.738 54.261 54.840 0.265 0.000 0.821 511 L CB 1.745 44.041 42.059 0.396 0.000 1.279 511 L HN 0.503 nan 8.230 nan 0.000 0.412 512 V N 5.059 125.208 119.914 0.392 0.000 2.459 512 V HA 0.868 4.988 4.120 -0.001 0.000 0.295 512 V C -0.425 175.887 176.094 0.364 0.000 1.029 512 V CA 0.434 63.004 62.300 0.449 0.000 0.874 512 V CB 1.836 34.095 31.823 0.727 0.000 0.985 512 V HN 1.061 nan 8.190 nan 0.000 0.438 513 T N 2.418 117.171 114.554 0.331 0.000 2.769 513 T HA 0.311 4.660 4.350 -0.001 0.000 0.306 513 T C 0.818 175.612 174.700 0.156 0.000 1.400 513 T CA 0.222 62.447 62.100 0.208 0.000 1.007 513 T CB 1.715 70.681 68.868 0.162 0.000 1.392 513 T HN 0.912 nan 8.240 nan 0.000 0.500 514 S N 0.882 116.609 115.700 0.044 0.000 2.527 514 S HA 0.349 4.818 4.470 -0.001 0.000 0.222 514 S C 1.109 175.790 174.600 0.135 0.000 0.985 514 S CA 0.255 58.462 58.200 0.011 0.000 0.921 514 S CB -0.332 62.788 63.200 -0.134 0.000 0.772 514 S HN 1.060 nan 8.310 nan 0.000 0.529 515 A N 2.922 125.754 122.820 0.020 0.000 2.484 515 A HA 0.345 4.664 4.320 -0.001 0.000 0.268 515 A C 0.527 178.200 177.584 0.148 0.000 1.114 515 A CA -0.535 51.416 52.037 -0.143 0.000 0.780 515 A CB -0.081 18.400 19.000 -0.866 0.000 1.061 515 A HN 0.419 nan 8.150 nan 0.000 0.505 516 N N 0.721 119.460 118.700 0.065 0.000 2.328 516 N HA 0.140 4.879 4.740 -0.001 0.000 0.277 516 N C -0.289 175.320 175.510 0.165 0.000 1.286 516 N CA -0.448 52.691 53.050 0.148 0.000 0.949 516 N CB 0.328 38.799 38.487 -0.027 0.000 1.136 516 N HN 0.538 nan 8.380 nan 0.000 0.550 517 L N 1.275 122.394 121.223 -0.174 0.000 2.399 517 L HA 0.164 4.503 4.340 -0.001 0.000 0.257 517 L C -0.305 176.374 176.870 -0.318 0.000 1.236 517 L CA 0.217 54.836 54.840 -0.368 0.000 1.144 517 L CB -1.313 40.008 42.059 -1.230 0.000 1.379 517 L HN 0.521 nan 8.230 nan 0.000 0.414 518 S N 0.999 116.613 115.700 -0.143 0.000 2.556 518 S HA 0.469 4.939 4.470 -0.001 0.000 0.271 518 S C 0.602 174.990 174.600 -0.354 0.000 1.135 518 S CA -0.897 57.108 58.200 -0.325 0.000 0.858 518 S CB 1.529 64.575 63.200 -0.257 0.000 1.114 518 S HN 0.389 nan 8.310 nan 0.000 0.468 519 K N 1.107 121.094 120.400 -0.688 0.000 2.148 519 K HA 0.047 4.367 4.320 -0.001 0.000 0.204 519 K C 2.310 178.824 176.600 -0.142 0.000 1.050 519 K CA 1.413 57.365 56.287 -0.557 0.000 0.942 519 K CB -0.542 31.514 32.500 -0.740 0.000 0.724 519 K HN 0.719 nan 8.250 nan 0.000 0.446 520 A N 1.406 124.127 122.820 -0.165 0.000 1.883 520 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 520 A C 2.349 179.898 177.584 -0.059 0.000 1.186 520 A CA 2.164 54.148 52.037 -0.088 0.000 0.624 520 A CB -0.787 18.154 19.000 -0.098 0.000 0.822 520 A HN 0.347 nan 8.150 nan 0.000 0.444 521 A N -2.336 120.426 122.820 -0.096 0.000 1.898 521 A HA 0.009 4.328 4.320 -0.001 0.000 0.214 521 A C 1.921 179.429 177.584 -0.127 0.000 1.183 521 A CA 1.106 53.037 52.037 -0.176 0.000 0.622 521 A CB -0.638 18.174 19.000 -0.313 0.000 0.824 521 A HN 0.725 nan 8.150 nan 0.000 0.444 522 W N -0.938 120.450 121.300 0.146 0.000 2.812 522 W HA 0.405 5.065 4.660 -0.001 0.000 0.263 522 W C 1.090 177.895 176.519 0.477 0.000 1.284 522 W CA 1.019 58.568 57.345 0.341 0.000 1.430 522 W CB 0.334 30.098 29.460 0.507 0.000 1.088 522 W HN 0.633 nan 8.180 nan 0.000 0.623 523 G N 0.699 109.851 108.800 0.586 0.000 2.712 523 G HA2 0.286 4.246 3.960 -0.001 0.000 0.686 523 G HA3 0.286 4.246 3.960 -0.001 0.000 0.686 523 G C -1.186 174.137 174.900 0.705 0.000 1.181 523 G CA -0.780 44.629 45.100 0.514 0.000 0.762 523 G HN 0.506 nan 8.290 nan 0.000 0.641 524 A N 1.955 125.054 122.820 0.465 0.000 2.356 524 A HA 0.824 5.143 4.320 -0.001 0.000 0.310 524 A C 0.260 178.050 177.584 0.343 0.000 1.075 524 A CA -0.649 51.693 52.037 0.509 0.000 0.746 524 A CB 1.191 20.334 19.000 0.239 0.000 1.221 524 A HN 1.434 nan 8.150 nan 0.000 0.443 525 L N 2.329 123.773 121.223 0.367 0.000 2.499 525 L HA 0.136 4.476 4.340 -0.001 0.000 0.273 525 L C 0.615 177.564 176.870 0.133 0.000 1.195 525 L CA 0.642 55.606 54.840 0.207 0.000 0.882 525 L CB 0.254 42.451 42.059 0.229 0.000 1.133 525 L HN 0.804 nan 8.230 nan 0.000 0.483 526 E N 2.841 123.082 120.200 0.069 0.000 2.370 526 E HA 0.335 4.685 4.350 -0.001 0.000 0.259 526 E C -0.636 175.976 176.600 0.021 0.000 0.947 526 E CA -1.040 55.385 56.400 0.041 0.000 0.809 526 E CB 1.221 30.932 29.700 0.020 0.000 1.300 526 E HN 0.296 nan 8.360 nan 0.000 0.419 527 K N 1.858 122.265 120.400 0.012 0.000 3.278 527 K HA -0.310 4.009 4.320 -0.001 0.000 0.270 527 K C -0.470 176.135 176.600 0.009 0.000 0.955 527 K CA 0.873 57.162 56.287 0.004 0.000 0.723 527 K CB -1.721 30.774 32.500 -0.008 0.000 1.382 527 K HN 0.863 nan 8.250 nan 0.000 0.461 528 N N -0.645 118.066 118.700 0.019 0.000 2.740 528 N HA -0.229 4.510 4.740 -0.001 0.000 0.248 528 N C 0.532 176.059 175.510 0.029 0.000 1.062 528 N CA 0.766 53.830 53.050 0.023 0.000 0.704 528 N CB -0.926 37.569 38.487 0.014 0.000 0.968 528 N HN 0.936 nan 8.380 nan 0.000 0.547 529 G N -1.226 107.599 108.800 0.040 0.000 2.143 529 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.248 529 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.248 529 G C 0.643 175.550 174.900 0.011 0.000 0.991 529 G CA 1.333 46.464 45.100 0.052 0.000 0.689 529 G HN 0.935 nan 8.290 nan 0.000 0.522 530 T N -3.739 110.807 114.554 -0.014 0.000 3.001 530 T HA 0.483 4.832 4.350 -0.001 0.000 0.251 530 T C 0.621 175.277 174.700 -0.073 0.000 1.040 530 T CA 0.995 63.072 62.100 -0.039 0.000 0.985 530 T CB 0.700 69.557 68.868 -0.019 0.000 1.011 530 T HN 0.625 nan 8.240 nan 0.000 0.509 531 Q N 0.582 120.340 119.800 -0.070 0.000 2.285 531 Q HA 0.593 4.933 4.340 -0.001 0.000 0.269 531 Q C -2.111 173.854 176.000 -0.058 0.000 1.030 531 Q CA -1.017 54.748 55.803 -0.063 0.000 0.788 531 Q CB 1.978 30.692 28.738 -0.040 0.000 1.266 531 Q HN 0.291 nan 8.270 nan 0.000 0.438 532 L N 4.387 125.581 121.223 -0.048 0.000 2.275 532 L HA 0.487 4.826 4.340 -0.001 0.000 0.288 532 L C -1.000 175.960 176.870 0.151 0.000 1.046 532 L CA -0.031 54.827 54.840 0.029 0.000 0.805 532 L CB 1.443 43.464 42.059 -0.064 0.000 1.193 532 L HN 0.726 nan 8.230 nan 0.000 0.426 533 M N 6.779 126.461 119.600 0.136 0.000 2.205 533 M HA 0.488 4.968 4.480 -0.001 0.000 0.344 533 M C -1.412 174.974 176.300 0.143 0.000 1.085 533 M CA -0.327 55.027 55.300 0.091 0.000 1.001 533 M CB 1.073 33.691 32.600 0.031 0.000 1.626 533 M HN 0.539 nan 8.290 nan 0.000 0.442 534 I N 4.670 125.321 120.570 0.135 0.000 2.608 534 I HA 0.396 4.565 4.170 -0.001 0.000 0.295 534 I C 0.750 176.871 176.117 0.005 0.000 1.049 534 I CA -0.500 60.866 61.300 0.109 0.000 1.063 534 I CB 2.406 40.502 38.000 0.160 0.000 1.248 534 I HN 0.724 nan 8.210 nan 0.000 0.424 535 R N 1.650 122.138 120.500 -0.020 0.000 2.225 535 R HA 0.282 4.622 4.340 -0.001 0.000 0.194 535 R C 0.186 176.440 176.300 -0.077 0.000 0.957 535 R CA 0.210 56.289 56.100 -0.036 0.000 1.042 535 R CB 0.554 30.859 30.300 0.007 0.000 1.004 535 R HN 0.508 nan 8.270 nan 0.000 0.509 536 S N -0.344 115.297 115.700 -0.099 0.000 2.648 536 S HA 0.445 4.914 4.470 -0.001 0.000 0.305 536 S C -1.141 173.355 174.600 -0.174 0.000 1.094 536 S CA -0.661 57.492 58.200 -0.079 0.000 0.983 536 S CB 1.088 64.256 63.200 -0.053 0.000 1.101 536 S HN 0.019 nan 8.310 nan 0.000 0.514 537 Y N 1.517 121.778 120.300 -0.065 0.000 2.313 537 Y HA 0.500 5.049 4.550 -0.001 0.000 0.332 537 Y C 0.856 176.729 175.900 -0.045 0.000 1.071 537 Y CA -0.186 57.879 58.100 -0.059 0.000 1.169 537 Y CB 0.708 39.114 38.460 -0.089 0.000 1.192 537 Y HN 0.436 nan 8.280 nan 0.000 0.487 538 E N 2.718 122.988 120.200 0.117 0.000 2.390 538 E HA 0.588 4.937 4.350 -0.001 0.000 0.277 538 E C -1.859 174.698 176.600 -0.072 0.000 0.939 538 E CA -0.967 55.428 56.400 -0.009 0.000 0.769 538 E CB 3.224 32.843 29.700 -0.136 0.000 1.251 538 E HN 0.427 nan 8.360 nan 0.000 0.450 539 L N 0.219 121.360 121.223 -0.137 0.000 2.513 539 L HA 0.738 5.077 4.340 -0.001 0.000 0.261 539 L C -0.703 176.105 176.870 -0.105 0.000 0.945 539 L CA -0.019 54.691 54.840 -0.216 0.000 0.848 539 L CB 2.086 43.926 42.059 -0.365 0.000 1.334 539 L HN 0.663 nan 8.230 nan 0.000 0.407 540 G N 2.006 110.759 108.800 -0.077 0.000 2.727 540 G HA2 0.696 4.655 3.960 -0.001 0.000 0.289 540 G HA3 0.696 4.655 3.960 -0.001 0.000 0.289 540 G C -1.694 173.192 174.900 -0.022 0.000 1.418 540 G CA -0.105 45.006 45.100 0.018 0.000 0.818 540 G HN 1.023 nan 8.290 nan 0.000 0.486 541 V N -1.861 118.040 119.914 -0.021 0.000 2.656 541 V HA 0.830 4.949 4.120 -0.001 0.000 0.307 541 V C -0.907 175.046 176.094 -0.234 0.000 1.051 541 V CA -1.137 61.015 62.300 -0.247 0.000 0.893 541 V CB 1.422 32.842 31.823 -0.672 0.000 0.999 541 V HN 0.834 nan 8.190 nan 0.000 0.426 542 L N 4.999 126.094 121.223 -0.213 0.000 2.296 542 L HA 0.721 5.060 4.340 -0.001 0.000 0.286 542 L C -0.974 175.855 176.870 -0.068 0.000 1.023 542 L CA -0.220 54.597 54.840 -0.038 0.000 0.812 542 L CB 0.997 43.056 42.059 -0.001 0.000 1.223 542 L HN 0.627 nan 8.230 nan 0.000 0.421 543 F N 6.177 126.325 119.950 0.330 0.000 2.391 543 F HA 0.485 5.011 4.527 -0.001 0.000 0.359 543 F C -0.131 175.996 175.800 0.545 0.000 1.122 543 F CA -0.354 57.919 58.000 0.456 0.000 1.120 543 F CB 0.795 40.043 39.000 0.414 0.000 1.142 543 F HN 0.227 nan 8.300 nan 0.000 0.483 544 L N 6.014 127.616 121.223 0.632 0.000 2.333 544 L HA 0.351 4.690 4.340 -0.001 0.000 0.280 544 L C -1.699 175.365 176.870 0.323 0.000 1.004 544 L CA -1.929 53.133 54.840 0.370 0.000 0.820 544 L CB 2.378 44.575 42.059 0.229 0.000 1.247 544 L HN 0.302 nan 8.230 nan 0.000 0.416 545 P HA -0.205 nan 4.420 nan 0.000 0.216 545 P C 1.611 178.951 177.300 0.068 0.000 1.150 545 P CA 1.349 64.259 63.100 -0.318 0.000 0.843 545 P CB 0.238 31.596 31.700 -0.570 0.000 0.787 546 S N -0.465 115.275 115.700 0.067 0.000 2.419 546 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 546 S C 1.997 176.686 174.600 0.148 0.000 1.019 546 S CA 1.237 59.496 58.200 0.098 0.000 0.982 546 S CB -1.380 61.879 63.200 0.099 0.000 0.789 546 S HN 0.147 nan 8.310 nan 0.000 0.490 547 A N 0.895 123.844 122.820 0.216 0.000 2.167 547 A HA 0.407 4.727 4.320 -0.001 0.000 0.214 547 A C 1.874 179.560 177.584 0.170 0.000 1.151 547 A CA 0.571 52.718 52.037 0.182 0.000 0.735 547 A CB -0.409 18.712 19.000 0.202 0.000 0.802 547 A HN 0.596 nan 8.150 nan 0.000 0.467 548 L N -1.673 119.684 121.223 0.223 0.000 2.808 548 L HA 0.279 4.618 4.340 -0.001 0.000 0.246 548 L C 1.341 178.295 176.870 0.139 0.000 1.153 548 L CA 0.453 55.405 54.840 0.188 0.000 0.956 548 L CB -0.109 42.118 42.059 0.279 0.000 1.270 548 L HN 0.495 nan 8.230 nan 0.000 0.528 549 G N 1.363 110.234 108.800 0.118 0.000 2.160 549 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 549 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 549 G C -0.057 174.890 174.900 0.078 0.000 1.022 549 G CA 0.240 45.390 45.100 0.084 0.000 0.741 549 G HN 0.271 nan 8.290 nan 0.000 0.508 550 L N -1.068 120.208 121.223 0.088 0.000 2.304 550 L HA 0.613 4.952 4.340 -0.001 0.000 0.268 550 L C 0.912 177.775 176.870 -0.012 0.000 1.010 550 L CA -1.135 53.740 54.840 0.058 0.000 0.813 550 L CB 0.966 43.096 42.059 0.119 0.000 1.315 550 L HN -0.083 nan 8.230 nan 0.000 0.445 551 D N -0.685 119.700 120.400 -0.025 0.000 2.324 551 D HA 0.057 4.696 4.640 -0.001 0.000 0.212 551 D C 0.221 176.455 176.300 -0.111 0.000 0.984 551 D CA 0.765 54.729 54.000 -0.059 0.000 0.885 551 D CB 0.821 41.604 40.800 -0.028 0.000 0.996 551 D HN 0.560 nan 8.370 nan 0.000 0.505 552 S N -0.928 114.710 115.700 -0.104 0.000 2.596 552 S HA 0.543 5.012 4.470 -0.001 0.000 0.270 552 S C -1.014 173.525 174.600 -0.101 0.000 1.155 552 S CA -0.952 57.169 58.200 -0.132 0.000 0.827 552 S CB 1.177 64.431 63.200 0.090 0.000 1.130 552 S HN -0.044 nan 8.310 nan 0.000 0.467 553 F N 1.258 121.288 119.950 0.132 0.000 2.422 553 F HA 0.565 5.092 4.527 -0.001 0.000 0.333 553 F C 0.672 176.512 175.800 0.067 0.000 1.095 553 F CA -1.005 57.070 58.000 0.124 0.000 1.038 553 F CB 1.513 40.573 39.000 0.100 0.000 1.156 553 F HN 0.622 nan 8.300 nan 0.000 0.483 554 K N 1.863 122.422 120.400 0.264 0.000 2.218 554 K HA 0.409 4.728 4.320 -0.001 0.000 0.276 554 K C -0.950 175.698 176.600 0.081 0.000 1.022 554 K CA -0.468 55.893 56.287 0.124 0.000 0.946 554 K CB 1.152 33.705 32.500 0.088 0.000 1.000 554 K HN 0.478 nan 8.250 nan 0.000 0.468 555 V N 4.979 124.906 119.914 0.022 0.000 2.508 555 V HA 0.056 4.175 4.120 -0.001 0.000 0.281 555 V C 0.446 176.507 176.094 -0.055 0.000 1.041 555 V CA -0.259 62.028 62.300 -0.023 0.000 1.016 555 V CB 1.005 32.807 31.823 -0.035 0.000 0.984 555 V HN 0.728 nan 8.190 nan 0.000 0.478 556 K N 4.059 124.392 120.400 -0.111 0.000 2.349 556 K HA 0.312 4.631 4.320 -0.001 0.000 0.288 556 K C 1.039 177.576 176.600 -0.105 0.000 1.058 556 K CA 0.376 56.585 56.287 -0.130 0.000 0.953 556 K CB 1.336 33.700 32.500 -0.227 0.000 0.997 556 K HN 0.848 nan 8.250 nan 0.000 0.477 557 Q N 2.815 122.573 119.800 -0.069 0.000 2.269 557 Q HA -0.007 4.332 4.340 -0.001 0.000 0.201 557 Q C 0.900 176.884 176.000 -0.027 0.000 0.946 557 Q CA 1.656 57.430 55.803 -0.048 0.000 0.877 557 Q CB -0.241 28.477 28.738 -0.033 0.000 0.963 557 Q HN 0.671 nan 8.270 nan 0.000 0.472 558 K N -0.031 120.357 120.400 -0.020 0.000 2.449 558 K HA 0.610 4.929 4.320 -0.001 0.000 0.257 558 K C 0.160 176.759 176.600 -0.001 0.000 0.989 558 K CA -0.393 55.914 56.287 0.034 0.000 0.916 558 K CB -0.016 32.523 32.500 0.064 0.000 1.136 558 K HN 0.378 nan 8.250 nan 0.000 0.439 559 F N 1.750 121.596 119.950 -0.173 0.000 2.111 559 F HA -0.077 4.450 4.527 -0.001 0.000 0.300 559 F C 0.330 175.842 175.800 -0.480 0.000 1.088 559 F CA 1.867 59.629 58.000 -0.397 0.000 1.243 559 F CB -0.159 38.498 39.000 -0.572 0.000 0.996 559 F HN 0.569 nan 8.300 nan 0.000 0.483 570 F N 6.302 125.972 119.950 -0.466 0.000 2.467 570 F HA 0.509 5.035 4.527 -0.001 0.000 0.362 570 F C -1.759 173.617 175.800 -0.707 0.000 1.090 570 F CA -2.002 55.401 58.000 -0.996 0.000 1.202 570 F CB 1.418 39.728 39.000 -1.149 0.000 1.113 570 F HN 0.370 nan 8.300 nan 0.000 0.541 571 P HA 0.035 nan 4.420 nan 0.000 0.252 571 P C -0.622 176.433 177.300 -0.408 0.000 1.727 571 P CA 0.081 62.700 63.100 -0.801 0.000 1.134 571 P CB 0.155 31.179 31.700 -1.126 0.000 1.876 572 V N 6.523 126.297 119.914 -0.233 0.000 2.458 572 V HA -0.008 4.111 4.120 -0.001 0.000 0.287 572 V C -0.655 175.374 176.094 -0.110 0.000 1.009 572 V CA -0.503 61.658 62.300 -0.231 0.000 1.091 572 V CB 0.355 32.026 31.823 -0.254 0.000 0.960 572 V HN 0.385 nan 8.190 nan 0.000 0.476 573 P HA 0.002 nan 4.420 nan 0.000 0.233 573 P C -0.215 176.959 177.300 -0.210 0.000 1.167 573 P CA 0.912 63.905 63.100 -0.178 0.000 0.770 573 P CB 0.085 31.801 31.700 0.027 0.000 0.837 574 Y N -2.346 117.877 120.300 -0.129 0.000 2.662 574 Y HA 0.661 5.210 4.550 -0.001 0.000 0.335 574 Y C -0.091 175.641 175.900 -0.281 0.000 1.066 574 Y CA -1.855 56.026 58.100 -0.364 0.000 1.116 574 Y CB -0.029 38.049 38.460 -0.635 0.000 1.308 574 Y HN -0.373 nan 8.280 nan 0.000 0.502 575 D N 1.252 121.583 120.400 -0.115 0.000 2.339 575 D HA 0.446 5.085 4.640 -0.001 0.000 0.245 575 D C -0.672 175.551 176.300 -0.128 0.000 1.115 575 D CA 0.144 54.059 54.000 -0.142 0.000 0.917 575 D CB 1.477 42.169 40.800 -0.181 0.000 1.192 575 D HN 0.500 nan 8.370 nan 0.000 0.428 576 L N 1.521 122.626 121.223 -0.197 0.000 2.388 576 L HA 0.409 4.748 4.340 -0.001 0.000 0.264 576 L C -2.121 174.523 176.870 -0.376 0.000 0.998 576 L CA -1.743 52.882 54.840 -0.359 0.000 0.817 576 L CB 2.020 43.906 42.059 -0.288 0.000 1.338 576 L HN 0.223 nan 8.230 nan 0.000 0.414 577 P HA 0.369 nan 4.420 nan 0.000 0.274 577 P C -2.743 174.204 177.300 -0.589 0.000 1.246 577 P CA -1.448 60.977 63.100 -1.124 0.000 0.795 577 P CB -0.312 30.665 31.700 -1.205 0.000 1.006 578 P HA 0.208 nan 4.420 nan 0.000 0.271 578 P C -0.386 176.945 177.300 0.052 0.000 1.218 578 P CA 0.028 62.987 63.100 -0.234 0.000 0.780 578 P CB 0.458 31.981 31.700 -0.294 0.000 0.901 579 E N 2.055 122.341 120.200 0.144 0.000 2.174 579 E HA 0.257 4.607 4.350 -0.001 0.000 0.282 579 E C -0.619 176.173 176.600 0.320 0.000 0.992 579 E CA -0.924 55.603 56.400 0.212 0.000 0.803 579 E CB 0.522 30.271 29.700 0.081 0.000 1.090 579 E HN 0.241 nan 8.360 nan 0.000 0.396 580 L N 5.117 126.476 121.223 0.228 0.000 2.483 580 L HA 0.059 4.398 4.340 -0.001 0.000 0.276 580 L C -0.617 176.319 176.870 0.109 0.000 1.213 580 L CA 0.137 54.903 54.840 -0.123 0.000 0.843 580 L CB 0.121 42.102 42.059 -0.130 0.000 1.107 580 L HN 0.506 nan 8.230 nan 0.000 0.487 581 Y N 2.581 122.828 120.300 -0.087 0.000 2.683 581 Y HA 0.229 4.779 4.550 -0.001 0.000 0.340 581 Y C 1.120 177.018 175.900 -0.003 0.000 1.245 581 Y CA 0.014 58.116 58.100 0.003 0.000 1.485 581 Y CB -0.135 38.355 38.460 0.050 0.000 1.328 581 Y HN 0.730 nan 8.280 nan 0.000 0.603 582 G N 0.741 109.617 108.800 0.126 0.000 2.651 582 G HA2 0.251 4.210 3.960 -0.001 0.000 0.260 582 G HA3 0.251 4.210 3.960 -0.001 0.000 0.260 582 G C 0.770 175.718 174.900 0.081 0.000 1.216 582 G CA -0.000 45.143 45.100 0.071 0.000 0.913 582 G HN 0.710 nan 8.290 nan 0.000 0.535 583 S N -1.104 114.630 115.700 0.056 0.000 2.515 583 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 583 S C 1.695 176.326 174.600 0.051 0.000 0.987 583 S CA 1.242 59.474 58.200 0.055 0.000 0.936 583 S CB -0.147 63.076 63.200 0.038 0.000 0.766 583 S HN 0.722 nan 8.310 nan 0.000 0.528 584 K N 0.588 121.011 120.400 0.038 0.000 2.323 584 K HA 0.229 4.548 4.320 -0.001 0.000 0.197 584 K C -0.123 176.488 176.600 0.018 0.000 1.043 584 K CA 0.030 56.335 56.287 0.029 0.000 0.997 584 K CB -0.150 32.361 32.500 0.019 0.000 0.807 584 K HN 0.211 nan 8.250 nan 0.000 0.497 585 D N 2.035 122.433 120.400 -0.004 0.000 2.362 585 D HA 0.166 4.805 4.640 -0.001 0.000 0.242 585 D C -0.293 175.984 176.300 -0.038 0.000 1.132 585 D CA 0.250 54.185 54.000 -0.108 0.000 0.907 585 D CB 0.954 41.575 40.800 -0.298 0.000 1.195 585 D HN 0.061 nan 8.370 nan 0.000 0.429 586 R N 0.954 121.397 120.500 -0.093 0.000 2.725 586 R HA 0.370 4.710 4.340 -0.001 0.000 0.277 586 R C -2.488 173.885 176.300 0.122 0.000 0.987 586 R CA -1.650 54.493 56.100 0.072 0.000 0.901 586 R CB 2.513 32.865 30.300 0.087 0.000 1.207 586 R HN 0.240 nan 8.270 nan 0.000 0.463 587 P HA -0.125 nan 4.420 nan 0.000 0.268 587 P C -0.482 177.089 177.300 0.452 0.000 1.205 587 P CA -0.098 63.385 63.100 0.639 0.000 0.771 587 P CB 0.644 32.682 31.700 0.564 0.000 0.858 588 W N 5.674 127.190 121.300 0.359 0.000 2.417 588 W HA 0.139 4.798 4.660 -0.001 0.000 0.332 588 W C -1.371 175.404 176.519 0.426 0.000 1.413 588 W CA 0.219 57.695 57.345 0.218 0.000 1.299 588 W CB -0.061 29.398 29.460 -0.002 0.000 1.304 588 W HN 0.261 nan 8.180 nan 0.000 0.565 589 I N 9.509 129.796 120.570 -0.471 0.000 2.406 589 I HA 0.081 4.250 4.170 -0.001 0.000 0.290 589 I C 0.802 176.627 176.117 -0.486 0.000 0.999 589 I CA -0.793 60.320 61.300 -0.312 0.000 1.124 589 I CB 1.256 39.135 38.000 -0.202 0.000 1.289 589 I HN 0.592 nan 8.210 nan 0.000 0.441 590 W N 6.355 127.481 121.300 -0.290 0.000 2.518 590 W HA 0.001 4.660 4.660 -0.001 0.000 0.273 590 W C 0.716 177.401 176.519 0.277 0.000 1.247 590 W CA 0.679 58.059 57.345 0.058 0.000 1.288 590 W CB -1.055 28.719 29.460 0.523 0.000 1.107 590 W HN 0.594 nan 8.180 nan 0.000 0.586 591 N N 1.904 120.711 118.700 0.178 0.000 2.458 591 N HA 0.171 4.911 4.740 -0.001 0.000 0.274 591 N C -0.158 175.302 175.510 -0.084 0.000 1.242 591 N CA -0.171 52.831 53.050 -0.080 0.000 0.904 591 N CB -0.951 37.411 38.487 -0.208 0.000 1.206 591 N HN 0.468 nan 8.380 nan 0.000 0.510 592 I N -4.403 116.094 120.570 -0.122 0.000 3.042 592 I HA 0.759 4.928 4.170 -0.001 0.000 0.310 592 I C -2.992 172.882 176.117 -0.405 0.000 1.117 592 I CA -2.756 58.380 61.300 -0.272 0.000 1.003 592 I CB 2.542 40.344 38.000 -0.330 0.000 1.228 592 I HN -0.304 nan 8.210 nan 0.000 0.443 593 P HA 0.353 nan 4.420 nan 0.000 0.286 593 P C -1.814 175.140 177.300 -0.576 0.000 1.261 593 P CA -0.115 62.784 63.100 -0.336 0.000 0.821 593 P CB 0.345 31.916 31.700 -0.214 0.000 1.013 594 Y N 0.682 120.990 120.300 0.013 0.000 2.338 594 Y HA 0.346 4.895 4.550 -0.001 0.000 0.328 594 Y C 1.026 176.910 175.900 -0.026 0.000 0.965 594 Y CA -0.561 57.512 58.100 -0.046 0.000 1.208 594 Y CB 1.699 40.062 38.460 -0.161 0.000 1.132 594 Y HN 0.154 nan 8.280 nan 0.000 0.469 595 V N -1.564 118.433 119.914 0.138 0.000 3.382 595 V HA 0.249 4.368 4.120 -0.001 0.000 0.296 595 V C 1.181 177.357 176.094 0.137 0.000 1.529 595 V CA -0.183 62.187 62.300 0.117 0.000 1.048 595 V CB 0.513 32.366 31.823 0.050 0.000 0.878 595 V HN 0.445 nan 8.190 nan 0.000 0.442 596 K N 2.402 122.898 120.400 0.159 0.000 2.103 596 K HA 0.425 4.744 4.320 -0.001 0.000 0.204 596 K C 0.884 177.572 176.600 0.148 0.000 1.052 596 K CA 1.438 57.806 56.287 0.134 0.000 0.945 596 K CB 0.050 32.626 32.500 0.126 0.000 0.722 596 K HN 0.737 nan 8.250 nan 0.000 0.443 597 A N 1.989 124.935 122.820 0.210 0.000 2.486 597 A HA 0.530 4.849 4.320 -0.001 0.000 0.300 597 A C -2.748 175.001 177.584 0.274 0.000 1.048 597 A CA -1.441 50.711 52.037 0.191 0.000 0.696 597 A CB 1.868 20.951 19.000 0.138 0.000 1.278 597 A HN -0.143 nan 8.150 nan 0.000 0.405 598 P HA 0.377 nan 4.420 nan 0.000 0.279 598 P C -1.077 176.261 177.300 0.063 0.000 1.252 598 P CA -0.063 63.169 63.100 0.220 0.000 0.811 598 P CB 1.025 32.813 31.700 0.148 0.000 1.035 599 D N -0.887 119.508 120.400 -0.008 0.000 2.478 599 D HA 0.047 4.687 4.640 -0.001 0.000 0.269 599 D C 1.087 177.341 176.300 -0.077 0.000 1.232 599 D CA -0.316 53.537 54.000 -0.245 0.000 1.059 599 D CB -0.847 39.664 40.800 -0.481 0.000 1.104 599 D HN 0.359 nan 8.370 nan 0.000 0.566 600 T N -3.733 110.760 114.554 -0.100 0.000 3.025 600 T HA -0.167 4.182 4.350 -0.001 0.000 0.270 600 T C 1.029 175.612 174.700 -0.196 0.000 1.126 600 T CA 0.997 63.018 62.100 -0.132 0.000 1.105 600 T CB -0.579 68.181 68.868 -0.180 0.000 0.884 600 T HN 0.492 nan 8.240 nan 0.000 0.522 601 H N 0.330 119.391 119.070 -0.014 0.000 2.586 601 H HA 0.368 4.924 4.556 -0.001 0.000 0.273 601 H C 1.915 177.270 175.328 0.046 0.000 0.997 601 H CA 0.183 56.246 56.048 0.025 0.000 1.177 601 H CB 0.483 30.273 29.762 0.046 0.000 1.471 601 H HN 0.586 nan 8.280 nan 0.000 0.538 602 G N 1.531 110.410 108.800 0.131 0.000 2.157 602 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.239 602 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.239 602 G C -0.061 174.935 174.900 0.160 0.000 0.982 602 G CA -0.222 44.949 45.100 0.117 0.000 0.650 602 G HN 0.278 nan 8.290 nan 0.000 0.527 603 N N 0.178 119.010 118.700 0.221 0.000 2.472 603 N HA 0.748 5.487 4.740 -0.001 0.000 0.289 603 N C 0.667 176.431 175.510 0.423 0.000 1.156 603 N CA -0.338 52.878 53.050 0.277 0.000 0.940 603 N CB 0.849 39.510 38.487 0.290 0.000 1.200 603 N HN 0.094 nan 8.380 nan 0.000 0.511 604 M N -0.162 119.651 119.600 0.354 0.000 2.705 604 M HA 0.385 4.864 4.480 -0.001 0.000 0.272 604 M C -0.232 176.243 176.300 0.291 0.000 1.172 604 M CA -0.522 54.986 55.300 0.346 0.000 0.901 604 M CB 1.191 33.904 32.600 0.189 0.000 1.516 604 M HN 0.498 nan 8.290 nan 0.000 0.530 605 W N 1.468 122.665 121.300 -0.171 0.000 2.554 605 W HA 0.620 5.279 4.660 -0.001 0.000 0.324 605 W C -2.208 174.254 176.519 -0.095 0.000 1.018 605 W CA -0.560 56.697 57.345 -0.147 0.000 1.243 605 W CB 1.314 30.592 29.460 -0.303 0.000 1.345 605 W HN 0.283 nan 8.180 nan 0.000 0.441 606 V N 7.681 127.305 119.914 -0.483 0.000 2.454 606 V HA 0.202 4.321 4.120 -0.001 0.000 0.267 606 V C -1.261 174.487 176.094 -0.577 0.000 0.993 606 V CA -1.102 60.947 62.300 -0.419 0.000 0.836 606 V CB 0.550 32.236 31.823 -0.230 0.000 1.055 606 V HN 0.489 nan 8.190 nan 0.000 0.452 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 62.763 63.100 -0.561 0.000 0.800 607 P CB 0.000 31.448 31.700 -0.419 0.000 0.726