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 2zb5_1_A DATA FIRST_RESID 154 DATA SEQUENCE CADVAAEELM NALVNXXXXX XXXXXXXXXX XXXNcSGPTT IRGQFSNMSL DATA SEQUENCE SLLDLYLGRG YNVSSIVTMT SQGMYGGTYL VEKPNXXXXX XXXXQLSMYR DATA SEQUENCE VFEVGVIRNP GLGAPVFHMT NYLEQPVSND LSNcMVALGE LKLAALcHGE DATA SEQUENCE DSITIPYQGS GKGVSFQLVK LGVWKSPTDM QSWVPLSTDD PVIDRLYLSS DATA SEQUENCE HRGVIADNQA KWAVPTTRTD DKLRMETcFQ QAcKGKIQAL cENPEWAPLK DATA SEQUENCE DNRIPSYGVL SVDLSLTVEL KIKIASGFGP LITHGSGMDL YKSNHNNVYW DATA SEQUENCE LTIPPMKNLA LGVINTLEWI PRFKVSPYLF TVPIKEAGGD cHAPTYLPXX DATA SEQUENCE XDGDVKLSSN LVILPGQDLQ YVLATYDTSR VEHAVVYYVY SPSRSFSYFY DATA SEQUENCE PFRLPIKGVP IELQVEcFTW DQKLWcRHFC VLADSESGGH ITHSGMVGMG DATA SEQUENCE VScT 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 154 C HA 0.000 nan 4.460 nan 0.000 0.325 154 C C 0.000 174.993 174.990 0.006 0.000 1.270 154 C CA 0.000 59.020 59.018 0.004 0.000 1.963 154 C CB 0.000 27.742 27.740 0.003 0.000 2.134 155 A N -0.035 122.788 122.820 0.006 0.000 2.186 155 A HA 0.180 4.501 4.320 0.002 0.000 0.219 155 A C 1.515 179.105 177.584 0.010 0.000 1.159 155 A CA 2.729 54.771 52.037 0.008 0.000 0.680 155 A CB -0.262 18.742 19.000 0.007 0.000 0.787 155 A HN 0.933 nan 8.150 nan 0.000 0.467 156 D N -2.537 117.869 120.400 0.009 0.000 2.399 156 D HA 0.437 5.078 4.640 0.002 0.000 0.269 156 D C 1.587 177.893 176.300 0.009 0.000 1.105 156 D CA 0.734 54.740 54.000 0.010 0.000 0.844 156 D CB -0.527 40.279 40.800 0.010 0.000 1.372 156 D HN 0.641 nan 8.370 nan 0.000 0.517 157 V N -0.044 119.874 119.914 0.006 0.000 3.380 157 V HA 0.560 4.681 4.120 0.002 0.000 0.268 157 V C 2.462 178.558 176.094 0.003 0.000 1.168 157 V CA 2.379 64.681 62.300 0.004 0.000 1.156 157 V CB -0.276 31.549 31.823 0.003 0.000 0.785 157 V HN 0.595 nan 8.190 nan 0.000 0.487 158 A N -0.652 122.171 122.820 0.005 0.000 2.055 158 A HA 0.548 4.869 4.320 0.002 0.000 0.205 158 A C 2.285 179.874 177.584 0.007 0.000 1.235 158 A CA 1.248 53.287 52.037 0.003 0.000 0.822 158 A CB -0.186 18.817 19.000 0.005 0.000 0.903 158 A HN 1.048 nan 8.150 nan 0.000 0.473 159 A N -0.366 122.462 122.820 0.013 0.000 2.167 159 A HA 0.290 4.611 4.320 0.002 0.000 0.214 159 A C 1.889 179.484 177.584 0.018 0.000 1.151 159 A CA 1.692 53.742 52.037 0.022 0.000 0.735 159 A CB -0.590 18.426 19.000 0.026 0.000 0.802 159 A HN 0.635 nan 8.150 nan 0.000 0.467 160 E N -0.712 119.495 120.200 0.011 0.000 2.216 160 E HA 0.045 4.396 4.350 0.002 0.000 0.192 160 E C 1.626 178.228 176.600 0.004 0.000 0.988 160 E CA 1.401 57.806 56.400 0.009 0.000 0.834 160 E CB -0.987 28.716 29.700 0.006 0.000 0.772 160 E HN 0.873 nan 8.360 nan 0.000 0.479 161 E N -0.705 119.494 120.200 -0.001 0.000 2.476 161 E HA 0.564 4.915 4.350 0.002 0.000 0.191 161 E C 1.746 178.335 176.600 -0.019 0.000 1.064 161 E CA 0.810 57.203 56.400 -0.011 0.000 0.866 161 E CB -0.621 29.070 29.700 -0.014 0.000 0.952 161 E HN 1.061 nan 8.360 nan 0.000 0.492 162 L N -2.103 119.116 121.223 -0.007 0.000 2.766 162 L HA 0.508 4.850 4.340 0.002 0.000 0.241 162 L C 2.402 179.284 176.870 0.019 0.000 1.080 162 L CA 0.923 55.759 54.840 -0.007 0.000 0.909 162 L CB 0.002 42.069 42.059 0.014 0.000 1.277 162 L HN 0.391 nan 8.230 nan 0.000 0.510 163 M N 1.179 120.795 119.600 0.027 0.000 2.299 163 M HA 0.024 4.505 4.480 0.002 0.000 0.264 163 M C 2.347 178.662 176.300 0.025 0.000 1.095 163 M CA 1.743 57.066 55.300 0.037 0.000 1.165 163 M CB -0.722 31.898 32.600 0.034 0.000 1.349 163 M HN 0.660 nan 8.290 nan 0.000 0.446 164 N N 0.027 118.735 118.700 0.013 0.000 2.396 164 N HA 0.076 4.817 4.740 0.002 0.000 0.180 164 N C 1.829 177.340 175.510 0.001 0.000 1.028 164 N CA 1.478 54.533 53.050 0.008 0.000 0.893 164 N CB -0.620 37.869 38.487 0.003 0.000 0.967 164 N HN 0.523 nan 8.380 nan 0.000 0.440 165 A N 0.461 123.276 122.820 -0.007 0.000 1.872 165 A HA 0.342 4.663 4.320 0.002 0.000 0.214 165 A C 2.848 180.422 177.584 -0.017 0.000 1.187 165 A CA 2.094 54.118 52.037 -0.023 0.000 0.614 165 A CB -0.985 17.986 19.000 -0.048 0.000 0.826 165 A HN 1.189 nan 8.150 nan 0.000 0.442 166 L N -0.274 120.950 121.223 0.001 0.000 2.265 166 L HA 0.385 4.727 4.340 0.002 0.000 0.215 166 L C 2.037 178.926 176.870 0.032 0.000 1.117 166 L CA 1.901 56.759 54.840 0.029 0.000 0.782 166 L CB -2.213 39.895 42.059 0.083 0.000 0.914 166 L HN 0.774 nan 8.230 nan 0.000 0.441 167 V N 1.122 121.050 119.914 0.023 0.000 1.959 167 V HA 0.529 4.651 4.120 0.002 0.000 0.242 167 V C 0.435 176.536 176.094 0.013 0.000 1.613 167 V CA 0.827 63.140 62.300 0.021 0.000 1.566 167 V CB -2.279 29.554 31.823 0.018 0.000 1.547 167 V HN 0.972 nan 8.190 nan 0.000 0.503 188 c N -1.362 117.211 118.600 -0.045 0.000 4.049 188 c HA 0.858 5.430 4.570 0.002 0.000 0.121 188 c C 2.153 176.225 174.090 -0.029 0.000 2.309 188 c CA 1.321 57.628 56.329 -0.037 0.000 1.549 188 c CB 0.832 43.317 42.510 -0.041 0.000 2.262 188 c HN 0.705 nan 8.230 nan 0.000 0.287 189 S N -1.543 114.141 115.700 -0.028 0.000 3.352 189 S HA 0.237 4.708 4.470 0.002 0.000 0.242 189 S C 0.795 175.383 174.600 -0.021 0.000 1.075 189 S CA 0.867 59.054 58.200 -0.022 0.000 1.026 189 S CB -0.988 62.201 63.200 -0.018 0.000 1.009 189 S HN 0.767 nan 8.310 nan 0.000 0.429 190 G N 2.540 111.326 108.800 -0.023 0.000 3.086 190 G HA2 0.516 4.477 3.960 0.002 0.000 0.159 190 G HA3 0.516 4.477 3.960 0.002 0.000 0.159 190 G C -2.316 172.569 174.900 -0.026 0.000 1.654 190 G CA -0.195 44.892 45.100 -0.022 0.000 1.078 190 G HN 0.500 nan 8.290 nan 0.000 0.558 191 P HA 0.351 nan 4.420 nan 0.000 0.290 191 P C -0.621 176.654 177.300 -0.041 0.000 1.276 191 P CA -0.094 62.988 63.100 -0.030 0.000 0.808 191 P CB 1.642 33.327 31.700 -0.025 0.000 0.966 192 T N -1.156 113.368 114.554 -0.050 0.000 2.841 192 T HA 0.770 5.121 4.350 0.002 0.000 0.276 192 T C -0.352 174.302 174.700 -0.077 0.000 1.003 192 T CA -0.738 61.319 62.100 -0.071 0.000 0.995 192 T CB 1.659 70.470 68.868 -0.095 0.000 1.260 192 T HN 0.600 nan 8.240 nan 0.000 0.581 193 T N -0.376 114.116 114.554 -0.104 0.000 2.827 193 T HA 0.474 4.825 4.350 0.002 0.000 0.328 193 T C -1.931 172.681 174.700 -0.147 0.000 1.598 193 T CA -0.850 61.192 62.100 -0.097 0.000 1.043 193 T CB 1.138 69.972 68.868 -0.055 0.000 1.447 193 T HN 0.625 nan 8.240 nan 0.000 0.491 194 I N 4.052 124.546 120.570 -0.127 0.000 2.307 194 I HA 0.434 4.605 4.170 0.002 0.000 0.289 194 I C 0.633 176.729 176.117 -0.036 0.000 1.021 194 I CA -0.415 60.776 61.300 -0.182 0.000 1.224 194 I CB 1.007 38.878 38.000 -0.215 0.000 1.376 194 I HN 0.563 nan 8.210 nan 0.000 0.470 195 R N 3.874 124.284 120.500 -0.150 0.000 2.407 195 R HA 0.622 4.964 4.340 0.002 0.000 0.303 195 R C 0.276 176.364 176.300 -0.354 0.000 0.981 195 R CA -0.644 55.399 56.100 -0.095 0.000 0.905 195 R CB 2.057 32.305 30.300 -0.086 0.000 1.099 195 R HN 0.763 nan 8.270 nan 0.000 0.459 196 G N 1.740 110.331 108.800 -0.347 0.000 2.370 196 G HA2 0.137 4.098 3.960 0.002 0.000 0.317 196 G HA3 0.137 4.098 3.960 0.002 0.000 0.317 196 G C -0.851 173.556 174.900 -0.820 0.000 1.162 196 G CA -0.399 44.210 45.100 -0.817 0.000 0.922 196 G HN 0.485 nan 8.290 nan 0.000 0.454 197 Q N 2.136 121.453 119.800 -0.806 0.000 2.267 197 Q HA 0.477 4.818 4.340 0.002 0.000 0.255 197 Q C -1.022 174.592 176.000 -0.643 0.000 0.923 197 Q CA -0.388 55.103 55.803 -0.518 0.000 0.925 197 Q CB 0.703 29.252 28.738 -0.316 0.000 1.195 197 Q HN 0.399 nan 8.270 nan 0.000 0.417 198 F N 0.979 120.938 119.950 0.015 0.000 2.509 198 F HA 0.648 5.177 4.527 0.003 0.000 0.334 198 F C 0.346 176.214 175.800 0.113 0.000 1.060 198 F CA -0.575 57.449 58.000 0.039 0.000 0.997 198 F CB 2.192 41.166 39.000 -0.044 0.000 1.271 198 F HN 0.505 nan 8.300 nan 0.000 0.488 199 S N -0.227 115.638 115.700 0.275 0.000 2.580 199 S HA 0.302 4.773 4.470 0.002 0.000 0.281 199 S C -0.932 173.675 174.600 0.010 0.000 1.129 199 S CA -0.771 57.506 58.200 0.128 0.000 0.862 199 S CB 0.727 63.997 63.200 0.118 0.000 1.090 199 S HN 0.732 nan 8.310 nan 0.000 0.451 200 N N 2.372 121.042 118.700 -0.049 0.000 2.143 200 N HA 0.275 5.016 4.740 0.002 0.000 0.222 200 N C -0.112 175.326 175.510 -0.121 0.000 1.264 200 N CA -0.293 52.693 53.050 -0.107 0.000 0.897 200 N CB -0.111 38.313 38.487 -0.105 0.000 1.092 200 N HN 0.515 nan 8.380 nan 0.000 0.516 201 M N 1.238 120.775 119.600 -0.105 0.000 2.303 201 M HA 0.113 4.594 4.480 0.002 0.000 0.350 201 M C -0.000 176.217 176.300 -0.137 0.000 1.518 201 M CA 0.380 55.617 55.300 -0.106 0.000 1.070 201 M CB 0.357 32.900 32.600 -0.094 0.000 1.910 201 M HN 0.293 nan 8.290 nan 0.000 0.458 202 S N 3.638 119.268 115.700 -0.118 0.000 2.570 202 S HA 0.679 5.150 4.470 0.002 0.000 0.270 202 S C -0.835 173.726 174.600 -0.066 0.000 1.149 202 S CA -0.868 57.262 58.200 -0.116 0.000 0.837 202 S CB 1.316 64.410 63.200 -0.176 0.000 1.124 202 S HN 0.766 nan 8.310 nan 0.000 0.465 203 L N 2.383 123.598 121.223 -0.014 0.000 3.186 203 L HA 0.413 4.754 4.340 0.002 0.000 0.317 203 L C -0.010 176.911 176.870 0.085 0.000 1.296 203 L CA -0.200 54.663 54.840 0.039 0.000 0.870 203 L CB 0.967 43.076 42.059 0.083 0.000 1.302 203 L HN 0.573 nan 8.230 nan 0.000 0.590 204 S N -0.232 115.476 115.700 0.014 0.000 2.472 204 S HA 0.346 4.817 4.470 0.002 0.000 0.303 204 S C 0.547 175.116 174.600 -0.052 0.000 1.099 204 S CA -0.584 57.644 58.200 0.048 0.000 1.077 204 S CB 1.960 65.171 63.200 0.019 0.000 1.031 204 S HN 0.290 nan 8.310 nan 0.000 0.487 205 L N 5.935 127.114 121.223 -0.074 0.000 2.093 205 L HA 0.140 4.481 4.340 0.002 0.000 0.208 205 L C 1.976 178.737 176.870 -0.180 0.000 1.085 205 L CA 1.585 56.284 54.840 -0.235 0.000 0.755 205 L CB -0.681 41.193 42.059 -0.308 0.000 0.904 205 L HN 0.874 nan 8.230 nan 0.000 0.435 206 L N -0.810 120.405 121.223 -0.013 0.000 2.042 206 L HA -0.242 4.100 4.340 0.002 0.000 0.210 206 L C 1.973 178.786 176.870 -0.096 0.000 1.076 206 L CA 2.006 56.739 54.840 -0.178 0.000 0.749 206 L CB -0.548 41.288 42.059 -0.371 0.000 0.893 206 L HN 0.326 nan 8.230 nan 0.000 0.432 207 D N -0.116 120.232 120.400 -0.087 0.000 2.144 207 D HA -0.195 4.446 4.640 0.002 0.000 0.199 207 D C 2.002 178.247 176.300 -0.092 0.000 0.984 207 D CA 0.944 54.886 54.000 -0.097 0.000 0.834 207 D CB -0.154 40.554 40.800 -0.153 0.000 0.955 207 D HN 0.228 nan 8.370 nan 0.000 0.465 208 L N -0.045 121.093 121.223 -0.142 0.000 1.976 208 L HA -0.176 4.165 4.340 0.002 0.000 0.209 208 L C 2.106 178.919 176.870 -0.095 0.000 1.071 208 L CA 1.634 56.373 54.840 -0.169 0.000 0.746 208 L CB -1.030 40.852 42.059 -0.295 0.000 0.890 208 L HN 0.119 nan 8.230 nan 0.000 0.432 209 Y N -0.738 119.504 120.300 -0.097 0.000 2.040 209 Y HA -0.378 4.174 4.550 0.002 0.000 0.275 209 Y C 2.476 178.396 175.900 0.033 0.000 1.171 209 Y CA 1.627 59.679 58.100 -0.080 0.000 1.123 209 Y CB -0.458 37.987 38.460 -0.024 0.000 0.963 209 Y HN 0.174 nan 8.280 nan 0.000 0.493 210 L N -0.663 120.668 121.223 0.180 0.000 1.933 210 L HA -0.280 4.061 4.340 0.002 0.000 0.220 210 L C 2.756 179.669 176.870 0.072 0.000 1.078 210 L CA 1.590 56.495 54.840 0.108 0.000 0.773 210 L CB -1.468 40.622 42.059 0.052 0.000 0.890 210 L HN 0.403 nan 8.230 nan 0.000 0.434 211 G N -0.508 108.297 108.800 0.008 0.000 2.532 211 G HA2 -0.262 3.699 3.960 0.002 0.000 0.222 211 G HA3 -0.262 3.699 3.960 0.002 0.000 0.222 211 G C 1.536 176.454 174.900 0.030 0.000 1.102 211 G CA 0.558 45.648 45.100 -0.016 0.000 0.742 211 G HN 0.249 nan 8.290 nan 0.000 0.577 212 R N -0.069 120.484 120.500 0.089 0.000 2.427 212 R HA 0.184 4.525 4.340 0.002 0.000 0.262 212 R C 1.506 177.941 176.300 0.226 0.000 0.943 212 R CA 0.431 56.618 56.100 0.145 0.000 1.081 212 R CB -0.092 30.301 30.300 0.155 0.000 1.166 212 R HN 0.364 nan 8.270 nan 0.000 0.534 213 G N 1.442 110.347 108.800 0.176 0.000 2.221 213 G HA2 -0.321 3.640 3.960 0.002 0.000 0.265 213 G HA3 -0.321 3.640 3.960 0.002 0.000 0.265 213 G C -0.315 174.681 174.900 0.161 0.000 1.041 213 G CA 0.167 45.352 45.100 0.141 0.000 0.807 213 G HN 0.276 nan 8.290 nan 0.000 0.502 214 Y N -0.315 120.028 120.300 0.073 0.000 2.301 214 Y HA 0.432 4.984 4.550 0.004 0.000 0.328 214 Y C 0.955 176.870 175.900 0.026 0.000 1.242 214 Y CA -0.987 57.146 58.100 0.055 0.000 1.323 214 Y CB 0.857 39.364 38.460 0.079 0.000 1.266 214 Y HN 0.173 nan 8.280 nan 0.000 0.527 215 N N 1.906 120.637 118.700 0.052 0.000 2.549 215 N HA 0.112 4.853 4.740 0.002 0.000 0.267 215 N C -1.558 173.993 175.510 0.068 0.000 1.182 215 N CA 0.162 53.237 53.050 0.042 0.000 1.019 215 N CB -0.255 38.226 38.487 -0.010 0.000 1.380 215 N HN 0.300 nan 8.380 nan 0.000 0.505 216 V N 2.272 122.238 119.914 0.087 0.000 2.439 216 V HA 0.544 4.665 4.120 0.002 0.000 0.282 216 V C 0.186 176.328 176.094 0.081 0.000 1.039 216 V CA -0.501 61.850 62.300 0.086 0.000 0.913 216 V CB 1.097 32.960 31.823 0.066 0.000 0.983 216 V HN 0.749 nan 8.190 nan 0.000 0.460 217 S N 1.925 117.676 115.700 0.085 0.000 2.618 217 S HA 0.652 5.123 4.470 0.002 0.000 0.277 217 S C -0.175 174.460 174.600 0.059 0.000 1.138 217 S CA -0.279 57.965 58.200 0.073 0.000 0.844 217 S CB 1.856 65.104 63.200 0.080 0.000 1.127 217 S HN 1.006 nan 8.310 nan 0.000 0.474 218 S N -0.046 115.677 115.700 0.038 0.000 3.783 218 S HA -0.125 4.346 4.470 0.002 0.000 0.360 218 S C 0.080 174.684 174.600 0.008 0.000 1.006 218 S CA 0.396 58.606 58.200 0.017 0.000 1.115 218 S CB -1.991 61.214 63.200 0.009 0.000 0.893 218 S HN 0.676 nan 8.310 nan 0.000 0.475 219 I N 1.172 121.728 120.570 -0.024 0.000 2.529 219 I HA 0.285 4.456 4.170 0.002 0.000 0.284 219 I C 0.459 176.521 176.117 -0.091 0.000 1.082 219 I CA -0.145 61.098 61.300 -0.094 0.000 1.406 219 I CB 0.969 38.786 38.000 -0.306 0.000 1.405 219 I HN 0.070 nan 8.210 nan 0.000 0.548 220 V N 5.032 124.910 119.914 -0.059 0.000 2.498 220 V HA 0.334 4.455 4.120 0.002 0.000 0.283 220 V C -0.263 175.843 176.094 0.020 0.000 1.015 220 V CA -0.536 61.758 62.300 -0.010 0.000 0.867 220 V CB 1.401 33.238 31.823 0.024 0.000 1.025 220 V HN 0.884 nan 8.190 nan 0.000 0.441 221 T N 3.154 117.720 114.554 0.020 0.000 2.907 221 T HA 0.969 5.320 4.350 0.002 0.000 0.290 221 T C -0.454 174.362 174.700 0.193 0.000 1.066 221 T CA -0.884 61.281 62.100 0.108 0.000 1.012 221 T CB 2.519 71.446 68.868 0.098 0.000 1.184 221 T HN 0.792 nan 8.240 nan 0.000 0.522 222 M N -0.570 119.171 119.600 0.237 0.000 2.790 222 M HA 0.661 5.142 4.480 0.002 0.000 0.272 222 M C -1.212 175.231 176.300 0.238 0.000 1.168 222 M CA -0.975 54.476 55.300 0.251 0.000 0.829 222 M CB 1.963 34.677 32.600 0.190 0.000 1.675 222 M HN 0.742 nan 8.290 nan 0.000 0.505 223 T N -1.345 113.352 114.554 0.239 0.000 2.930 223 T HA 0.897 5.248 4.350 0.002 0.000 0.290 223 T C -0.519 174.263 174.700 0.137 0.000 1.052 223 T CA -0.421 61.760 62.100 0.135 0.000 1.017 223 T CB 1.846 70.777 68.868 0.105 0.000 1.137 223 T HN 1.307 nan 8.240 nan 0.000 0.511 224 S N 0.592 116.330 115.700 0.062 0.000 2.604 224 S HA 0.237 4.708 4.470 0.002 0.000 0.296 224 S C -1.291 173.332 174.600 0.037 0.000 1.097 224 S CA -0.530 57.720 58.200 0.084 0.000 0.883 224 S CB 0.637 63.876 63.200 0.064 0.000 1.081 224 S HN 1.020 nan 8.310 nan 0.000 0.448 225 Q N 2.549 122.391 119.800 0.070 0.000 2.402 225 Q HA -0.196 4.145 4.340 0.002 0.000 0.356 225 Q C 1.179 177.190 176.000 0.019 0.000 1.344 225 Q CA 1.438 57.274 55.803 0.055 0.000 1.062 225 Q CB -1.831 26.935 28.738 0.046 0.000 1.268 225 Q HN 2.035 nan 8.270 nan 0.000 0.383 226 G N -0.646 108.160 108.800 0.010 0.000 2.196 226 G HA2 -0.368 3.593 3.960 0.002 0.000 0.268 226 G HA3 -0.368 3.593 3.960 0.002 0.000 0.268 226 G C 0.152 174.976 174.900 -0.125 0.000 0.975 226 G CA 0.898 45.977 45.100 -0.035 0.000 0.648 226 G HN 0.658 nan 8.290 nan 0.000 0.538 227 M N -1.459 118.056 119.600 -0.142 0.000 2.727 227 M HA 0.892 5.373 4.480 0.002 0.000 0.300 227 M C -0.374 175.825 176.300 -0.169 0.000 1.246 227 M CA -1.538 53.651 55.300 -0.185 0.000 0.835 227 M CB 1.893 34.375 32.600 -0.196 0.000 1.755 227 M HN 0.667 nan 8.290 nan 0.000 0.473 228 Y N -1.135 118.953 120.300 -0.353 0.000 2.634 228 Y HA 1.017 5.568 4.550 0.002 0.000 0.340 228 Y C -0.724 175.108 175.900 -0.114 0.000 1.058 228 Y CA -0.459 57.480 58.100 -0.268 0.000 1.081 228 Y CB 1.535 39.712 38.460 -0.472 0.000 1.295 228 Y HN 1.131 nan 8.280 nan 0.000 0.487 229 G N -0.886 107.878 108.800 -0.060 0.000 2.356 229 G HA2 0.619 4.580 3.960 0.002 0.000 0.294 229 G HA3 0.619 4.580 3.960 0.002 0.000 0.294 229 G C -0.919 174.038 174.900 0.095 0.000 1.423 229 G CA -0.068 44.958 45.100 -0.123 0.000 0.806 229 G HN 1.914 nan 8.290 nan 0.000 0.527 230 G N -1.959 106.906 108.800 0.107 0.000 2.343 230 G HA2 0.647 4.608 3.960 0.002 0.000 0.289 230 G HA3 0.647 4.608 3.960 0.002 0.000 0.289 230 G C -1.098 173.881 174.900 0.132 0.000 1.295 230 G CA 0.768 45.951 45.100 0.138 0.000 0.869 230 G HN 1.529 nan 8.290 nan 0.000 0.522 231 T N -0.798 113.799 114.554 0.072 0.000 2.906 231 T HA 0.861 5.212 4.350 0.002 0.000 0.295 231 T C -1.389 173.323 174.700 0.021 0.000 1.075 231 T CA -0.094 61.927 62.100 -0.132 0.000 1.005 231 T CB 1.420 70.065 68.868 -0.372 0.000 1.136 231 T HN 1.700 nan 8.240 nan 0.000 0.498 232 Y N 0.280 120.434 120.300 -0.243 0.000 2.713 232 Y HA 0.720 5.271 4.550 0.002 0.000 0.335 232 Y C -2.259 173.554 175.900 -0.144 0.000 1.222 232 Y CA -1.564 56.441 58.100 -0.158 0.000 1.061 232 Y CB 0.708 39.104 38.460 -0.106 0.000 1.314 232 Y HN 0.549 nan 8.280 nan 0.000 0.453 233 L N 2.982 124.240 121.223 0.057 0.000 2.334 233 L HA 0.877 5.219 4.340 0.002 0.000 0.276 233 L C -0.746 176.167 176.870 0.072 0.000 1.014 233 L CA -1.422 53.414 54.840 -0.006 0.000 0.815 233 L CB 2.024 44.079 42.059 -0.006 0.000 1.268 233 L HN 0.689 nan 8.230 nan 0.000 0.428 234 V N -0.783 119.142 119.914 0.018 0.000 2.709 234 V HA 0.499 4.620 4.120 0.002 0.000 0.308 234 V C -0.666 175.458 176.094 0.051 0.000 1.062 234 V CA -0.728 61.559 62.300 -0.023 0.000 0.901 234 V CB 1.871 33.508 31.823 -0.310 0.000 1.003 234 V HN 0.834 nan 8.190 nan 0.000 0.425 235 E N 3.221 123.457 120.200 0.060 0.000 2.055 235 E HA 0.387 4.738 4.350 0.002 0.000 0.274 235 E C -0.710 175.971 176.600 0.134 0.000 0.949 235 E CA -0.591 55.857 56.400 0.081 0.000 0.775 235 E CB 0.938 30.651 29.700 0.022 0.000 1.097 235 E HN 0.738 nan 8.360 nan 0.000 0.404 236 K N 5.531 126.053 120.400 0.203 0.000 2.156 236 K HA 0.383 4.704 4.320 0.002 0.000 0.271 236 K C -2.160 174.543 176.600 0.171 0.000 0.995 236 K CA -1.678 54.769 56.287 0.267 0.000 0.890 236 K CB 1.552 34.185 32.500 0.223 0.000 1.073 236 K HN 0.399 nan 8.250 nan 0.000 0.454 237 P HA 0.182 nan 4.420 nan 0.000 0.317 237 P C -0.822 176.532 177.300 0.090 0.000 1.307 237 P CA -0.549 62.589 63.100 0.063 0.000 0.749 237 P CB 0.806 32.500 31.700 -0.010 0.000 1.377 249 L N -1.175 120.046 121.223 -0.003 0.000 3.785 249 L HA 0.925 5.267 4.340 0.002 0.000 0.203 249 L C -0.184 176.703 176.870 0.028 0.000 1.234 249 L CA 1.113 55.961 54.840 0.014 0.000 1.539 249 L CB 1.418 43.484 42.059 0.010 0.000 1.841 249 L HN 1.453 nan 8.230 nan 0.000 0.835 250 S N -0.582 115.136 115.700 0.031 0.000 2.744 250 S HA 0.504 4.975 4.470 0.002 0.000 0.310 250 S C -1.464 173.156 174.600 0.033 0.000 0.896 250 S CA -0.469 57.744 58.200 0.021 0.000 0.807 250 S CB 0.233 63.510 63.200 0.128 0.000 1.007 250 S HN 0.377 nan 8.310 nan 0.000 0.483 251 M N 3.879 123.390 119.600 -0.148 0.000 2.518 251 M HA 0.771 5.252 4.480 0.002 0.000 0.300 251 M C -2.054 174.032 176.300 -0.356 0.000 1.175 251 M CA -0.369 54.876 55.300 -0.093 0.000 0.890 251 M CB 1.639 34.199 32.600 -0.066 0.000 1.710 251 M HN 0.741 nan 8.290 nan 0.000 0.453 252 Y N 0.845 121.121 120.300 -0.040 0.000 2.576 252 Y HA 0.626 5.176 4.550 0.001 0.000 0.346 252 Y C -0.736 175.097 175.900 -0.112 0.000 1.018 252 Y CA -0.946 57.124 58.100 -0.051 0.000 1.050 252 Y CB 1.713 40.153 38.460 -0.034 0.000 1.280 252 Y HN 0.555 nan 8.280 nan 0.000 0.474 253 R N 1.339 121.852 120.500 0.022 0.000 2.387 253 R HA 0.803 5.144 4.340 0.002 0.000 0.314 253 R C -2.007 174.122 176.300 -0.285 0.000 0.958 253 R CA -0.533 55.454 56.100 -0.188 0.000 0.846 253 R CB 1.020 31.212 30.300 -0.180 0.000 1.147 253 R HN 0.572 nan 8.270 nan 0.000 0.447 254 V N 5.238 124.779 119.914 -0.621 0.000 2.581 254 V HA 0.497 4.618 4.120 0.002 0.000 0.303 254 V C -0.892 174.745 176.094 -0.762 0.000 1.041 254 V CA -0.637 61.313 62.300 -0.584 0.000 0.907 254 V CB 1.613 32.955 31.823 -0.802 0.000 0.994 254 V HN 0.616 nan 8.190 nan 0.000 0.442 255 F N 2.396 122.281 119.950 -0.109 0.000 2.382 255 F HA 0.506 5.035 4.527 0.003 0.000 0.361 255 F C 0.280 176.110 175.800 0.049 0.000 1.109 255 F CA -0.369 57.609 58.000 -0.038 0.000 1.031 255 F CB 1.272 40.246 39.000 -0.043 0.000 1.234 255 F HN 0.485 nan 8.300 nan 0.000 0.445 256 E N 2.502 122.816 120.200 0.190 0.000 2.195 256 E HA 0.739 5.090 4.350 0.002 0.000 0.271 256 E C -1.659 174.913 176.600 -0.047 0.000 0.923 256 E CA -0.814 55.685 56.400 0.164 0.000 0.790 256 E CB 2.564 32.450 29.700 0.311 0.000 1.155 256 E HN 0.463 nan 8.360 nan 0.000 0.402 257 V N 2.927 122.701 119.914 -0.234 0.000 2.969 257 V HA 0.859 4.980 4.120 0.002 0.000 0.304 257 V C -0.714 174.954 176.094 -0.711 0.000 1.192 257 V CA 0.337 62.321 62.300 -0.527 0.000 0.962 257 V CB 1.716 33.357 31.823 -0.303 0.000 1.045 257 V HN 0.824 nan 8.190 nan 0.000 0.428 258 G N 3.657 111.797 108.800 -1.100 0.000 2.634 258 G HA2 0.637 4.598 3.960 0.002 0.000 0.309 258 G HA3 0.637 4.598 3.960 0.002 0.000 0.309 258 G C -1.795 172.879 174.900 -0.376 0.000 1.299 258 G CA -0.167 44.546 45.100 -0.646 0.000 0.798 258 G HN 1.010 nan 8.290 nan 0.000 0.490 259 V N 0.583 120.399 119.914 -0.162 0.000 2.581 259 V HA 0.455 4.576 4.120 0.002 0.000 0.303 259 V C -0.104 175.945 176.094 -0.074 0.000 1.041 259 V CA -0.608 61.620 62.300 -0.120 0.000 0.907 259 V CB 1.766 33.526 31.823 -0.104 0.000 0.994 259 V HN 0.557 nan 8.190 nan 0.000 0.442 260 I N 5.162 125.609 120.570 -0.205 0.000 2.269 260 I HA 0.347 4.518 4.170 0.002 0.000 0.293 260 I C 0.664 176.748 176.117 -0.054 0.000 1.106 260 I CA -0.146 60.956 61.300 -0.329 0.000 1.248 260 I CB -0.057 37.582 38.000 -0.602 0.000 1.444 260 I HN 0.565 nan 8.210 nan 0.000 0.497 261 R N 3.694 124.203 120.500 0.015 0.000 2.546 261 R HA 0.332 4.673 4.340 0.002 0.000 0.266 261 R C 0.118 176.526 176.300 0.180 0.000 1.086 261 R CA -0.818 55.352 56.100 0.116 0.000 1.160 261 R CB 0.592 30.959 30.300 0.112 0.000 1.138 261 R HN 0.355 nan 8.270 nan 0.000 0.567 262 N N 1.213 120.054 118.700 0.234 0.000 2.791 262 N HA 0.154 4.895 4.740 0.002 0.000 0.265 262 N C -1.995 173.619 175.510 0.175 0.000 1.580 262 N CA -1.677 51.572 53.050 0.332 0.000 0.809 262 N CB 0.664 39.388 38.487 0.394 0.000 1.178 262 N HN 0.418 nan 8.380 nan 0.000 0.499 263 P HA 0.160 nan 4.420 nan 0.000 0.244 263 P C 0.625 177.963 177.300 0.063 0.000 1.211 263 P CA 0.629 63.764 63.100 0.058 0.000 0.760 263 P CB -0.166 31.543 31.700 0.016 0.000 0.961 264 G N 0.283 109.144 108.800 0.102 0.000 2.157 264 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 264 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 264 G C 0.592 175.544 174.900 0.087 0.000 0.979 264 G CA 0.123 45.277 45.100 0.090 0.000 0.650 264 G HN 0.396 nan 8.290 nan 0.000 0.529 265 L N 0.537 121.808 121.223 0.080 0.000 2.645 265 L HA 0.380 4.721 4.340 0.002 0.000 0.235 265 L C 2.122 179.042 176.870 0.084 0.000 1.150 265 L CA 0.701 55.574 54.840 0.056 0.000 0.911 265 L CB -0.290 41.777 42.059 0.013 0.000 1.077 265 L HN 0.950 nan 8.230 nan 0.000 0.438 266 G N 0.227 109.124 108.800 0.161 0.000 2.160 266 G HA2 -0.153 3.808 3.960 0.002 0.000 0.251 266 G HA3 -0.153 3.808 3.960 0.002 0.000 0.251 266 G C 0.120 175.171 174.900 0.252 0.000 1.008 266 G CA 0.229 45.468 45.100 0.232 0.000 0.724 266 G HN 0.668 nan 8.290 nan 0.000 0.514 267 A N -0.860 121.975 122.820 0.025 0.000 2.605 267 A HA 0.871 5.192 4.320 0.002 0.000 0.294 267 A C -2.879 173.927 177.584 -1.296 0.000 1.062 267 A CA -0.614 51.023 52.037 -0.666 0.000 0.682 267 A CB 1.820 20.568 19.000 -0.420 0.000 1.278 267 A HN 0.332 nan 8.150 nan 0.000 0.410 268 P HA 0.426 nan 4.420 nan 0.000 0.275 268 P C -0.744 176.149 177.300 -0.678 0.000 1.228 268 P CA 0.008 62.098 63.100 -1.683 0.000 0.786 268 P CB 1.185 31.823 31.700 -1.770 0.000 0.927 269 V N 3.695 123.411 119.914 -0.330 0.000 2.482 269 V HA 0.243 4.364 4.120 0.002 0.000 0.295 269 V C -0.053 176.058 176.094 0.028 0.000 1.026 269 V CA -0.570 61.657 62.300 -0.121 0.000 0.856 269 V CB 0.904 32.670 31.823 -0.095 0.000 1.001 269 V HN 0.329 nan 8.190 nan 0.000 0.424 270 F N 3.800 123.569 119.950 -0.303 0.000 2.495 270 F HA 0.328 4.857 4.527 0.003 0.000 0.365 270 F C 0.667 176.411 175.800 -0.093 0.000 1.090 270 F CA -0.072 57.701 58.000 -0.378 0.000 1.235 270 F CB 0.139 38.687 39.000 -0.754 0.000 1.119 270 F HN 0.542 nan 8.300 nan 0.000 0.562 271 H N 5.609 124.739 119.070 0.101 0.000 2.970 271 H HA 0.286 4.843 4.556 0.002 0.000 0.315 271 H C -0.659 174.787 175.328 0.197 0.000 0.992 271 H CA -0.962 55.157 56.048 0.118 0.000 1.363 271 H CB 1.037 30.835 29.762 0.060 0.000 1.532 271 H HN 0.716 nan 8.280 nan 0.000 0.514 272 M N 5.105 124.749 119.600 0.074 0.000 2.246 272 M HA 0.009 4.490 4.480 0.002 0.000 0.350 272 M C 0.180 176.242 176.300 -0.396 0.000 1.406 272 M CA 0.809 56.057 55.300 -0.086 0.000 1.089 272 M CB 0.635 33.220 32.600 -0.024 0.000 1.782 272 M HN 0.773 nan 8.290 nan 0.000 0.457 273 T N 0.375 114.692 114.554 -0.396 0.000 3.004 273 T HA 0.321 4.672 4.350 0.002 0.000 0.266 273 T C -0.081 174.541 174.700 -0.130 0.000 0.986 273 T CA -0.421 61.472 62.100 -0.345 0.000 0.902 273 T CB 0.019 68.544 68.868 -0.571 0.000 1.118 273 T HN 0.686 nan 8.240 nan 0.000 0.522 274 N N 0.649 119.296 118.700 -0.089 0.000 2.516 274 N HA 0.442 5.184 4.740 0.002 0.000 0.268 274 N C -2.087 173.517 175.510 0.157 0.000 1.096 274 N CA -0.747 52.326 53.050 0.039 0.000 0.954 274 N CB 1.817 40.280 38.487 -0.039 0.000 1.676 274 N HN 0.380 nan 8.380 nan 0.000 0.490 275 Y N 1.762 122.050 120.300 -0.021 0.000 2.592 275 Y HA 0.764 5.315 4.550 0.002 0.000 0.334 275 Y C -2.346 173.579 175.900 0.042 0.000 1.136 275 Y CA -1.266 56.845 58.100 0.018 0.000 1.042 275 Y CB 0.621 39.100 38.460 0.033 0.000 1.325 275 Y HN 0.408 nan 8.280 nan 0.000 0.457 276 L N 2.658 123.853 121.223 -0.047 0.000 2.381 276 L HA 0.777 5.118 4.340 0.002 0.000 0.268 276 L C -1.186 175.686 176.870 0.003 0.000 0.997 276 L CA -0.487 54.275 54.840 -0.129 0.000 0.818 276 L CB 2.187 44.221 42.059 -0.041 0.000 1.310 276 L HN 0.930 nan 8.230 nan 0.000 0.416 277 E N 2.616 122.777 120.200 -0.065 0.000 2.340 277 E HA 0.625 4.976 4.350 0.002 0.000 0.273 277 E C -1.902 174.775 176.600 0.129 0.000 0.891 277 E CA -0.541 55.895 56.400 0.059 0.000 0.757 277 E CB 1.998 31.698 29.700 0.002 0.000 1.231 277 E HN 0.721 nan 8.360 nan 0.000 0.439 278 Q N 1.894 121.828 119.800 0.224 0.000 2.472 278 Q HA 0.516 4.857 4.340 0.002 0.000 0.281 278 Q C -2.890 173.218 176.000 0.181 0.000 0.997 278 Q CA -2.183 53.746 55.803 0.209 0.000 0.828 278 Q CB 2.535 31.363 28.738 0.149 0.000 1.443 278 Q HN 0.239 nan 8.270 nan 0.000 0.390 279 P HA 0.053 nan 4.420 nan 0.000 0.275 279 P C 0.085 177.277 177.300 -0.180 0.000 1.228 279 P CA -0.324 62.547 63.100 -0.381 0.000 0.786 279 P CB 1.110 32.590 31.700 -0.367 0.000 0.927 280 V N 0.960 120.747 119.914 -0.211 0.000 2.415 280 V HA 0.113 4.234 4.120 0.002 0.000 0.267 280 V C 1.583 177.630 176.094 -0.078 0.000 1.042 280 V CA 0.315 62.556 62.300 -0.098 0.000 1.000 280 V CB -0.524 31.244 31.823 -0.092 0.000 1.015 280 V HN 0.697 nan 8.190 nan 0.000 0.478 281 S N 3.225 118.909 115.700 -0.027 0.000 2.311 281 S HA -0.016 4.455 4.470 0.002 0.000 0.209 281 S C 1.285 175.865 174.600 -0.032 0.000 1.029 281 S CA 1.081 59.267 58.200 -0.023 0.000 0.968 281 S CB -0.359 62.849 63.200 0.014 0.000 0.946 281 S HN 0.776 nan 8.310 nan 0.000 0.450 282 N N -0.577 118.114 118.700 -0.015 0.000 2.149 282 N HA 0.003 4.744 4.740 0.002 0.000 0.311 282 N C -1.378 174.110 175.510 -0.036 0.000 1.063 282 N CA 0.442 53.469 53.050 -0.039 0.000 0.690 282 N CB 0.125 38.574 38.487 -0.062 0.000 1.958 282 N HN 0.292 nan 8.380 nan 0.000 0.766 283 D N 1.768 122.181 120.400 0.021 0.000 3.071 283 D HA 0.242 4.883 4.640 0.002 0.000 0.259 283 D C 0.301 176.667 176.300 0.110 0.000 1.331 283 D CA -0.024 54.010 54.000 0.057 0.000 0.861 283 D CB 0.763 41.688 40.800 0.208 0.000 1.059 283 D HN 0.145 nan 8.370 nan 0.000 0.486 284 L N 0.400 121.647 121.223 0.039 0.000 3.524 284 L HA 0.120 4.461 4.340 0.002 0.000 0.337 284 L C 1.656 178.523 176.870 -0.004 0.000 1.330 284 L CA 0.102 54.962 54.840 0.035 0.000 0.966 284 L CB 0.303 42.396 42.059 0.056 0.000 1.395 284 L HN -0.125 nan 8.230 nan 0.000 0.616 285 S N 0.449 116.138 115.700 -0.019 0.000 2.348 285 S HA 0.006 4.477 4.470 0.002 0.000 0.221 285 S C 0.957 175.552 174.600 -0.009 0.000 1.033 285 S CA 1.377 59.565 58.200 -0.019 0.000 1.010 285 S CB 0.163 63.348 63.200 -0.025 0.000 0.891 285 S HN 0.506 nan 8.310 nan 0.000 0.442 286 N N -1.087 117.613 118.700 0.001 0.000 2.277 286 N HA 0.448 5.189 4.740 0.002 0.000 0.286 286 N C -1.733 173.790 175.510 0.021 0.000 1.140 286 N CA -0.380 52.675 53.050 0.010 0.000 0.799 286 N CB 2.083 40.585 38.487 0.025 0.000 1.596 286 N HN 0.157 nan 8.380 nan 0.000 0.473 287 c N 1.215 119.821 118.600 0.010 0.000 2.889 287 c HA 0.626 5.197 4.570 0.002 0.000 0.307 287 c C 0.021 174.099 174.090 -0.020 0.000 1.251 287 c CA -0.809 55.526 56.329 0.011 0.000 1.593 287 c CB 1.281 43.821 42.510 0.050 0.000 2.104 287 c HN 0.599 nan 8.230 nan 0.000 0.476 288 M N 1.826 121.343 119.600 -0.137 0.000 2.363 288 M HA 0.662 5.144 4.480 0.002 0.000 0.343 288 M C -0.862 175.426 176.300 -0.019 0.000 1.165 288 M CA -0.346 54.805 55.300 -0.248 0.000 1.046 288 M CB 1.524 33.532 32.600 -0.987 0.000 1.648 288 M HN 0.403 nan 8.290 nan 0.000 0.452 289 V N 1.565 121.661 119.914 0.304 0.000 2.769 289 V HA 0.956 5.077 4.120 0.002 0.000 0.312 289 V C -0.603 175.803 176.094 0.519 0.000 1.061 289 V CA -0.795 61.741 62.300 0.394 0.000 0.931 289 V CB 1.897 33.852 31.823 0.220 0.000 1.010 289 V HN 0.969 nan 8.190 nan 0.000 0.433 290 A N 3.860 126.875 122.820 0.325 0.000 2.488 290 A HA 0.827 5.148 4.320 0.002 0.000 0.295 290 A C -1.448 176.114 177.584 -0.037 0.000 1.045 290 A CA -0.380 51.669 52.037 0.019 0.000 0.703 290 A CB 1.260 20.036 19.000 -0.372 0.000 1.271 290 A HN 0.728 nan 8.150 nan 0.000 0.400 291 L N 1.340 122.519 121.223 -0.074 0.000 2.334 291 L HA 0.913 5.255 4.340 0.002 0.000 0.270 291 L C 0.634 177.448 176.870 -0.093 0.000 1.018 291 L CA -0.189 54.611 54.840 -0.067 0.000 0.811 291 L CB 2.300 44.338 42.059 -0.036 0.000 1.271 291 L HN 1.267 nan 8.230 nan 0.000 0.443 292 G N 0.303 109.058 108.800 -0.075 0.000 2.343 292 G HA2 0.142 4.103 3.960 0.002 0.000 0.298 292 G HA3 0.142 4.103 3.960 0.002 0.000 0.298 292 G C -0.803 174.068 174.900 -0.048 0.000 1.644 292 G CA -0.905 44.158 45.100 -0.060 0.000 0.958 292 G HN 0.606 nan 8.290 nan 0.000 0.702 293 E N -0.111 120.076 120.200 -0.021 0.000 2.210 293 E HA -0.191 4.160 4.350 0.002 0.000 0.201 293 E C 1.145 177.738 176.600 -0.012 0.000 1.339 293 E CA 0.821 57.217 56.400 -0.007 0.000 0.699 293 E CB -0.978 28.718 29.700 -0.006 0.000 1.126 293 E HN 1.304 nan 8.360 nan 0.000 0.355 294 L N -2.379 118.831 121.223 -0.021 0.000 3.839 294 L HA -0.356 3.985 4.340 0.002 0.000 0.416 294 L C 0.608 177.435 176.870 -0.072 0.000 1.195 294 L CA 1.961 56.779 54.840 -0.037 0.000 0.946 294 L CB -1.356 40.721 42.059 0.030 0.000 1.891 294 L HN 0.561 nan 8.230 nan 0.000 0.963 295 K N -1.186 119.165 120.400 -0.082 0.000 2.556 295 K HA 0.815 5.137 4.320 0.002 0.000 0.289 295 K C -1.406 175.142 176.600 -0.086 0.000 1.040 295 K CA -1.252 54.983 56.287 -0.088 0.000 0.894 295 K CB 2.015 34.483 32.500 -0.054 0.000 1.547 295 K HN -0.069 nan 8.250 nan 0.000 0.417 296 L N 0.231 121.412 121.223 -0.069 0.000 2.381 296 L HA 0.841 5.182 4.340 0.002 0.000 0.268 296 L C -1.767 175.106 176.870 0.004 0.000 0.997 296 L CA -0.297 54.523 54.840 -0.033 0.000 0.818 296 L CB 2.132 44.172 42.059 -0.032 0.000 1.310 296 L HN 0.940 nan 8.230 nan 0.000 0.416 297 A N 3.578 126.436 122.820 0.062 0.000 2.393 297 A HA 0.997 5.319 4.320 0.002 0.000 0.306 297 A C -1.207 176.548 177.584 0.285 0.000 1.050 297 A CA -0.002 52.110 52.037 0.125 0.000 0.724 297 A CB 1.519 20.584 19.000 0.108 0.000 1.248 297 A HN 1.348 nan 8.150 nan 0.000 0.424 298 A N 1.179 124.123 122.820 0.207 0.000 2.435 298 A HA 0.799 5.121 4.320 0.002 0.000 0.304 298 A C -1.659 175.932 177.584 0.012 0.000 1.064 298 A CA -0.435 51.720 52.037 0.197 0.000 0.727 298 A CB 1.374 20.562 19.000 0.314 0.000 1.284 298 A HN 1.275 nan 8.150 nan 0.000 0.415 299 L N 1.825 122.937 121.223 -0.185 0.000 2.372 299 L HA 0.594 4.935 4.340 0.002 0.000 0.273 299 L C -0.853 175.995 176.870 -0.037 0.000 0.989 299 L CA 0.009 54.720 54.840 -0.215 0.000 0.841 299 L CB 1.014 42.705 42.059 -0.614 0.000 1.225 299 L HN 0.810 nan 8.230 nan 0.000 0.414 300 c N 2.694 121.309 118.600 0.025 0.000 2.470 300 c HA 0.843 5.414 4.570 0.002 0.000 0.341 300 c C -0.312 173.787 174.090 0.014 0.000 1.190 300 c CA -0.745 55.606 56.329 0.037 0.000 1.904 300 c CB 1.315 43.846 42.510 0.035 0.000 2.354 300 c HN 0.870 nan 8.230 nan 0.000 0.509 301 H N -1.317 117.663 119.070 -0.150 0.000 3.017 301 H HA 0.511 5.068 4.556 0.002 0.000 0.346 301 H C 0.601 175.858 175.328 -0.119 0.000 1.286 301 H CA 0.488 56.379 56.048 -0.261 0.000 1.120 301 H CB 1.204 30.552 29.762 -0.690 0.000 1.860 301 H HN 0.661 nan 8.280 nan 0.000 0.542 302 G N 0.977 109.248 108.800 -0.882 0.000 2.813 302 G HA2 -0.105 3.856 3.960 0.002 0.000 0.208 302 G HA3 -0.105 3.856 3.960 0.002 0.000 0.208 302 G C -0.166 174.579 174.900 -0.259 0.000 1.395 302 G CA 0.394 45.195 45.100 -0.500 0.000 0.849 302 G HN 0.648 nan 8.290 nan 0.000 0.617 303 E N 0.722 120.806 120.200 -0.194 0.000 2.391 303 E HA 0.279 4.630 4.350 0.002 0.000 0.255 303 E C 0.227 176.878 176.600 0.086 0.000 1.187 303 E CA 0.464 56.857 56.400 -0.012 0.000 0.941 303 E CB 0.648 30.355 29.700 0.012 0.000 1.010 303 E HN 0.530 nan 8.360 nan 0.000 0.458 304 D N -0.878 119.574 120.400 0.086 0.000 2.424 304 D HA 0.090 4.731 4.640 0.002 0.000 0.220 304 D C -0.487 175.886 176.300 0.123 0.000 1.150 304 D CA -0.224 53.851 54.000 0.125 0.000 0.831 304 D CB 0.374 41.254 40.800 0.135 0.000 0.981 304 D HN 0.083 nan 8.370 nan 0.000 0.500 305 S N 0.086 115.817 115.700 0.051 0.000 2.672 305 S HA 0.648 5.120 4.470 0.002 0.000 0.291 305 S C -1.308 173.227 174.600 -0.109 0.000 1.145 305 S CA -0.738 57.407 58.200 -0.093 0.000 1.013 305 S CB 0.382 63.553 63.200 -0.048 0.000 1.017 305 S HN 0.188 nan 8.310 nan 0.000 0.487 306 I N 3.270 123.724 120.570 -0.194 0.000 2.582 306 I HA 0.352 4.523 4.170 0.002 0.000 0.292 306 I C -0.326 175.701 176.117 -0.151 0.000 1.066 306 I CA -0.659 60.564 61.300 -0.129 0.000 1.053 306 I CB 2.620 40.541 38.000 -0.131 0.000 1.241 306 I HN 0.410 nan 8.210 nan 0.000 0.421 307 T N 6.543 121.042 114.554 -0.091 0.000 2.781 307 T HA 0.492 4.844 4.350 0.002 0.000 0.305 307 T C 0.159 174.838 174.700 -0.035 0.000 1.001 307 T CA -0.297 61.759 62.100 -0.073 0.000 0.950 307 T CB 0.035 68.874 68.868 -0.049 0.000 0.955 307 T HN 0.260 nan 8.240 nan 0.000 0.471 308 I N 7.421 127.972 120.570 -0.032 0.000 2.505 308 I HA 0.191 4.362 4.170 0.002 0.000 0.287 308 I C -1.542 174.590 176.117 0.024 0.000 1.104 308 I CA -1.684 59.615 61.300 -0.001 0.000 1.387 308 I CB 0.413 38.409 38.000 -0.007 0.000 1.404 308 I HN 0.328 nan 8.210 nan 0.000 0.528 309 P HA 0.140 nan 4.420 nan 0.000 0.282 309 P C -1.513 175.860 177.300 0.122 0.000 1.259 309 P CA -0.430 62.708 63.100 0.063 0.000 0.826 309 P CB 1.170 32.891 31.700 0.035 0.000 1.064 310 Y N 1.907 122.200 120.300 -0.012 0.000 2.334 310 Y HA 0.196 4.747 4.550 0.002 0.000 0.336 310 Y C 1.373 177.268 175.900 -0.008 0.000 0.960 310 Y CA 0.196 58.289 58.100 -0.012 0.000 1.164 310 Y CB 0.779 39.231 38.460 -0.012 0.000 1.155 310 Y HN 0.689 nan 8.280 nan 0.000 0.478 311 Q N 3.375 122.916 119.800 -0.432 0.000 2.070 311 Q HA -0.284 4.057 4.340 0.002 0.000 0.177 311 Q C 0.846 176.731 176.000 -0.192 0.000 2.921 311 Q CA 1.835 57.386 55.803 -0.419 0.000 0.206 311 Q CB -1.731 26.625 28.738 -0.636 0.000 0.258 311 Q HN 0.992 nan 8.270 nan 0.000 0.373 312 G N -0.938 107.772 108.800 -0.149 0.000 4.517 312 G HA2 0.286 4.247 3.960 0.002 0.000 0.258 312 G HA3 0.286 4.247 3.960 0.002 0.000 0.258 312 G C -0.285 174.592 174.900 -0.038 0.000 1.038 312 G CA 0.288 45.343 45.100 -0.075 0.000 0.810 312 G HN 0.148 nan 8.290 nan 0.000 0.383 313 S N 1.663 117.351 115.700 -0.020 0.000 3.844 313 S HA 0.483 4.954 4.470 0.002 0.000 0.193 313 S C 0.994 175.603 174.600 0.016 0.000 1.255 313 S CA 0.791 59.003 58.200 0.021 0.000 1.028 313 S CB -0.667 62.580 63.200 0.078 0.000 1.436 313 S HN 1.529 nan 8.310 nan 0.000 0.442 314 G N 1.594 110.395 108.800 0.001 0.000 2.440 314 G HA2 -0.004 3.958 3.960 0.002 0.000 0.684 314 G HA3 -0.004 3.958 3.960 0.002 0.000 0.684 314 G C -1.299 173.599 174.900 -0.004 0.000 1.309 314 G CA -1.385 43.715 45.100 -0.000 0.000 0.931 314 G HN 0.371 nan 8.290 nan 0.000 0.612 315 K N 0.245 120.642 120.400 -0.005 0.000 2.382 315 K HA 0.577 4.898 4.320 0.002 0.000 0.275 315 K C 1.029 177.633 176.600 0.006 0.000 1.009 315 K CA 0.135 56.419 56.287 -0.005 0.000 0.970 315 K CB 0.274 32.767 32.500 -0.012 0.000 0.934 315 K HN 1.389 nan 8.250 nan 0.000 0.479 316 G N 1.065 109.871 108.800 0.011 0.000 2.491 316 G HA2 0.308 4.269 3.960 0.002 0.000 0.238 316 G HA3 0.308 4.269 3.960 0.002 0.000 0.238 316 G C -0.502 174.428 174.900 0.050 0.000 1.277 316 G CA -0.779 44.338 45.100 0.030 0.000 0.851 316 G HN 0.395 nan 8.290 nan 0.000 0.573 317 V N 1.137 121.094 119.914 0.072 0.000 2.644 317 V HA 0.589 4.710 4.120 0.002 0.000 0.295 317 V C 0.457 176.656 176.094 0.174 0.000 1.053 317 V CA -0.389 61.969 62.300 0.097 0.000 0.987 317 V CB 1.667 33.523 31.823 0.055 0.000 1.006 317 V HN 0.752 nan 8.190 nan 0.000 0.472 318 S N 2.399 118.241 115.700 0.236 0.000 2.547 318 S HA 0.765 5.236 4.470 0.002 0.000 0.281 318 S C -1.183 173.701 174.600 0.473 0.000 1.118 318 S CA -0.345 58.093 58.200 0.395 0.000 0.947 318 S CB 1.313 64.771 63.200 0.431 0.000 1.053 318 S HN 0.414 nan 8.310 nan 0.000 0.482 319 F N 1.803 121.888 119.950 0.224 0.000 2.507 319 F HA 0.502 5.030 4.527 0.002 0.000 0.327 319 F C 0.515 176.170 175.800 -0.243 0.000 1.068 319 F CA -0.759 57.276 58.000 0.060 0.000 0.965 319 F CB 1.369 40.317 39.000 -0.087 0.000 1.192 319 F HN 0.420 nan 8.300 nan 0.000 0.476 320 Q N 2.766 122.263 119.800 -0.506 0.000 2.303 320 Q HA 0.453 4.794 4.340 0.002 0.000 0.257 320 Q C -1.619 174.112 176.000 -0.448 0.000 0.941 320 Q CA -0.915 54.283 55.803 -1.009 0.000 0.931 320 Q CB 1.395 29.277 28.738 -1.426 0.000 1.215 320 Q HN 0.666 nan 8.270 nan 0.000 0.437 321 L N 5.486 126.494 121.223 -0.359 0.000 2.272 321 L HA 0.440 4.781 4.340 0.002 0.000 0.289 321 L C -1.453 175.254 176.870 -0.271 0.000 1.032 321 L CA -0.339 54.373 54.840 -0.213 0.000 0.810 321 L CB 1.542 43.535 42.059 -0.110 0.000 1.205 321 L HN 0.429 nan 8.230 nan 0.000 0.422 322 V N 5.422 125.158 119.914 -0.297 0.000 2.459 322 V HA 0.535 4.656 4.120 0.002 0.000 0.295 322 V C -0.298 175.665 176.094 -0.218 0.000 1.029 322 V CA -0.765 61.292 62.300 -0.406 0.000 0.874 322 V CB 1.658 32.944 31.823 -0.895 0.000 0.985 322 V HN 0.773 nan 8.190 nan 0.000 0.438 323 K N 5.312 125.606 120.400 -0.176 0.000 2.507 323 K HA 0.728 5.049 4.320 0.002 0.000 0.252 323 K C -1.884 174.662 176.600 -0.090 0.000 0.943 323 K CA -0.548 55.682 56.287 -0.096 0.000 0.808 323 K CB 1.369 33.830 32.500 -0.066 0.000 1.142 323 K HN 0.642 nan 8.250 nan 0.000 0.426 324 L N 2.980 124.162 121.223 -0.069 0.000 2.408 324 L HA 0.586 4.927 4.340 0.002 0.000 0.268 324 L C 0.337 177.167 176.870 -0.066 0.000 0.986 324 L CA -1.213 53.590 54.840 -0.062 0.000 0.820 324 L CB 2.181 44.209 42.059 -0.052 0.000 1.303 324 L HN 0.797 nan 8.230 nan 0.000 0.411 325 G N 0.827 109.594 108.800 -0.055 0.000 2.451 325 G HA2 0.431 4.392 3.960 0.002 0.000 0.303 325 G HA3 0.431 4.392 3.960 0.002 0.000 0.303 325 G C 0.909 175.716 174.900 -0.156 0.000 1.166 325 G CA -0.529 44.531 45.100 -0.067 0.000 0.884 325 G HN 0.382 nan 8.290 nan 0.000 0.514 326 V N -0.338 119.408 119.914 -0.279 0.000 2.453 326 V HA -0.104 4.017 4.120 0.002 0.000 0.252 326 V C 0.382 176.019 176.094 -0.763 0.000 1.068 326 V CA 1.335 63.259 62.300 -0.627 0.000 1.070 326 V CB -0.817 30.497 31.823 -0.849 0.000 0.664 326 V HN 0.562 nan 8.190 nan 0.000 0.461 327 W N -0.805 120.471 121.300 -0.040 0.000 2.656 327 W HA 0.477 5.138 4.660 0.002 0.000 0.327 327 W C 0.032 176.539 176.519 -0.020 0.000 1.041 327 W CA -1.023 56.306 57.345 -0.027 0.000 1.229 327 W CB 0.918 30.368 29.460 -0.016 0.000 1.397 327 W HN -0.308 nan 8.180 nan 0.000 0.479 328 K N 3.060 123.577 120.400 0.195 0.000 2.402 328 K HA 0.148 4.470 4.320 0.002 0.000 0.279 328 K C 0.261 176.919 176.600 0.097 0.000 1.082 328 K CA 0.542 56.893 56.287 0.107 0.000 1.080 328 K CB 0.188 32.742 32.500 0.090 0.000 0.899 328 K HN 0.568 nan 8.250 nan 0.000 0.469 329 S N 3.160 118.899 115.700 0.066 0.000 2.740 329 S HA 0.498 4.969 4.470 0.002 0.000 0.300 329 S C -2.357 172.257 174.600 0.024 0.000 1.147 329 S CA -1.268 56.961 58.200 0.049 0.000 0.871 329 S CB 1.752 64.985 63.200 0.056 0.000 1.173 329 S HN 0.383 nan 8.310 nan 0.000 0.510 330 P HA 0.083 nan 4.420 nan 0.000 0.233 330 P C 1.446 178.746 177.300 0.000 0.000 1.167 330 P CA 1.078 64.182 63.100 0.006 0.000 0.770 330 P CB -0.278 31.425 31.700 0.006 0.000 0.837 331 T N -4.149 110.408 114.554 0.005 0.000 2.915 331 T HA -0.086 4.265 4.350 0.002 0.000 0.269 331 T C 0.710 175.401 174.700 -0.014 0.000 1.071 331 T CA 0.532 62.631 62.100 -0.001 0.000 1.132 331 T CB -0.905 67.966 68.868 0.006 0.000 0.878 331 T HN -0.013 nan 8.240 nan 0.000 0.479 332 D N 2.589 122.979 120.400 -0.017 0.000 2.449 332 D HA 0.471 5.112 4.640 0.002 0.000 0.236 332 D C 0.228 176.498 176.300 -0.049 0.000 1.149 332 D CA 0.454 54.431 54.000 -0.038 0.000 0.878 332 D CB 0.698 41.475 40.800 -0.038 0.000 1.198 332 D HN 0.656 nan 8.370 nan 0.000 0.446 333 M N -0.819 118.736 119.600 -0.076 0.000 2.918 333 M HA 0.297 4.778 4.480 0.002 0.000 0.272 333 M C -2.057 174.166 176.300 -0.128 0.000 1.082 333 M CA -1.008 54.244 55.300 -0.081 0.000 0.799 333 M CB 1.672 34.240 32.600 -0.054 0.000 1.659 333 M HN 0.234 nan 8.290 nan 0.000 0.533 334 Q N 0.614 120.337 119.800 -0.130 0.000 2.309 334 Q HA 0.928 5.270 4.340 0.002 0.000 0.273 334 Q C -1.551 174.365 176.000 -0.140 0.000 1.040 334 Q CA -0.308 55.379 55.803 -0.193 0.000 0.834 334 Q CB 2.563 31.149 28.738 -0.254 0.000 1.345 334 Q HN 1.430 nan 8.270 nan 0.000 0.414 335 S N 0.832 116.418 115.700 -0.190 0.000 2.636 335 S HA 0.646 5.117 4.470 0.002 0.000 0.268 335 S C -1.684 172.770 174.600 -0.243 0.000 1.159 335 S CA -1.052 57.089 58.200 -0.099 0.000 0.815 335 S CB 0.397 63.599 63.200 0.003 0.000 1.130 335 S HN 0.614 nan 8.310 nan 0.000 0.471 336 W N 1.007 122.313 121.300 0.009 0.000 2.351 336 W HA 0.653 5.314 4.660 0.002 0.000 0.311 336 W C -0.591 175.955 176.519 0.044 0.000 1.168 336 W CA -0.461 56.905 57.345 0.035 0.000 1.200 336 W CB 1.417 30.895 29.460 0.029 0.000 1.221 336 W HN 0.562 nan 8.180 nan 0.000 0.519 337 V N 5.725 125.756 119.914 0.196 0.000 2.555 337 V HA 0.465 4.587 4.120 0.002 0.000 0.302 337 V C -1.828 174.383 176.094 0.193 0.000 1.038 337 V CA -2.412 59.974 62.300 0.144 0.000 0.887 337 V CB 1.804 33.665 31.823 0.064 0.000 0.991 337 V HN 0.318 nan 8.190 nan 0.000 0.434 338 P HA 0.283 nan 4.420 nan 0.000 0.276 338 P C -0.915 176.447 177.300 0.104 0.000 1.244 338 P CA -0.518 62.667 63.100 0.141 0.000 0.801 338 P CB 1.646 33.402 31.700 0.094 0.000 1.006 339 L N 1.750 123.042 121.223 0.115 0.000 2.290 339 L HA 0.282 4.623 4.340 0.002 0.000 0.284 339 L C 0.606 177.494 176.870 0.031 0.000 1.078 339 L CA -0.099 54.777 54.840 0.059 0.000 0.815 339 L CB 0.567 42.690 42.059 0.107 0.000 1.162 339 L HN 0.393 nan 8.230 nan 0.000 0.435 340 S N 2.475 118.178 115.700 0.005 0.000 2.558 340 S HA 0.153 4.624 4.470 0.002 0.000 0.288 340 S C 0.635 175.247 174.600 0.021 0.000 1.318 340 S CA 0.359 58.564 58.200 0.008 0.000 1.056 340 S CB 0.088 63.287 63.200 -0.002 0.000 0.853 340 S HN 0.862 nan 8.310 nan 0.000 0.505 341 T N 0.773 115.343 114.554 0.026 0.000 3.448 341 T HA 0.366 4.718 4.350 0.002 0.000 0.271 341 T C -0.225 174.529 174.700 0.091 0.000 1.002 341 T CA -0.700 61.432 62.100 0.053 0.000 0.995 341 T CB 0.143 69.020 68.868 0.013 0.000 1.153 341 T HN 0.534 nan 8.240 nan 0.000 0.510 342 D N 0.705 121.169 120.400 0.107 0.000 2.366 342 D HA 0.056 4.697 4.640 0.002 0.000 0.205 342 D C 0.119 176.572 176.300 0.255 0.000 1.022 342 D CA 0.182 54.275 54.000 0.155 0.000 0.868 342 D CB 0.319 41.164 40.800 0.075 0.000 0.953 342 D HN 0.475 nan 8.370 nan 0.000 0.514 343 D N 1.459 121.956 120.400 0.161 0.000 2.313 343 D HA 0.084 4.725 4.640 0.002 0.000 0.239 343 D C -1.643 174.616 176.300 -0.069 0.000 1.142 343 D CA -1.716 52.304 54.000 0.033 0.000 0.847 343 D CB 2.388 43.173 40.800 -0.024 0.000 1.082 343 D HN -0.030 nan 8.370 nan 0.000 0.480 344 P HA 0.020 nan 4.420 nan 0.000 0.251 344 P C 0.973 178.054 177.300 -0.366 0.000 1.223 344 P CA 0.075 62.693 63.100 -0.805 0.000 0.796 344 P CB 0.869 31.848 31.700 -1.203 0.000 1.068 345 V N 0.663 120.450 119.914 -0.212 0.000 3.263 345 V HA 0.068 4.189 4.120 0.002 0.000 0.248 345 V C 1.557 177.596 176.094 -0.092 0.000 1.145 345 V CA 0.129 62.352 62.300 -0.128 0.000 1.107 345 V CB -0.390 31.378 31.823 -0.092 0.000 0.797 345 V HN 0.017 nan 8.190 nan 0.000 0.467 346 I N -1.470 119.045 120.570 -0.092 0.000 2.379 346 I HA 0.307 4.478 4.170 0.002 0.000 0.290 346 I C 1.014 177.098 176.117 -0.054 0.000 1.063 346 I CA 0.036 61.290 61.300 -0.076 0.000 1.351 346 I CB 0.497 38.447 38.000 -0.083 0.000 1.410 346 I HN -0.019 nan 8.210 nan 0.000 0.505 347 D N 6.368 126.741 120.400 -0.045 0.000 2.096 347 D HA 0.043 4.684 4.640 0.002 0.000 0.207 347 D C 0.682 176.948 176.300 -0.056 0.000 0.976 347 D CA 1.335 55.313 54.000 -0.038 0.000 0.875 347 D CB 0.468 41.256 40.800 -0.021 0.000 1.009 347 D HN 0.654 nan 8.370 nan 0.000 0.449 348 R N -0.770 119.684 120.500 -0.077 0.000 2.855 348 R HA 0.597 4.939 4.340 0.002 0.000 0.266 348 R C -0.792 175.397 176.300 -0.185 0.000 1.034 348 R CA -0.780 55.219 56.100 -0.167 0.000 0.944 348 R CB 1.630 31.752 30.300 -0.298 0.000 1.219 348 R HN 0.010 nan 8.270 nan 0.000 0.474 349 L N 1.622 122.693 121.223 -0.254 0.000 2.329 349 L HA 0.488 4.829 4.340 0.002 0.000 0.279 349 L C -1.170 175.523 176.870 -0.295 0.000 1.014 349 L CA -0.746 54.002 54.840 -0.153 0.000 0.814 349 L CB 1.234 43.268 42.059 -0.042 0.000 1.257 349 L HN 0.535 nan 8.230 nan 0.000 0.424 350 Y N 3.823 124.183 120.300 0.100 0.000 2.555 350 Y HA 0.427 4.978 4.550 0.002 0.000 0.326 350 Y C -0.172 175.896 175.900 0.280 0.000 0.984 350 Y CA -0.505 57.701 58.100 0.177 0.000 1.298 350 Y CB 1.200 39.775 38.460 0.192 0.000 1.094 350 Y HN 0.324 nan 8.280 nan 0.000 0.500 351 L N 2.926 124.370 121.223 0.368 0.000 2.334 351 L HA 0.572 4.913 4.340 0.002 0.000 0.277 351 L C 0.577 177.668 176.870 0.368 0.000 1.075 351 L CA -0.155 54.965 54.840 0.466 0.000 0.804 351 L CB 1.543 43.794 42.059 0.319 0.000 1.174 351 L HN 0.701 nan 8.230 nan 0.000 0.438 352 S N 0.183 116.016 115.700 0.223 0.000 3.962 352 S HA 0.190 4.661 4.470 0.002 0.000 0.175 352 S C -0.010 174.386 174.600 -0.339 0.000 1.091 352 S CA -0.281 57.878 58.200 -0.068 0.000 1.174 352 S CB 0.862 64.037 63.200 -0.042 0.000 1.845 352 S HN 0.440 nan 8.310 nan 0.000 0.835 353 S N 1.862 117.239 115.700 -0.538 0.000 2.474 353 S HA 0.607 5.079 4.470 0.002 0.000 0.321 353 S C -1.672 172.589 174.600 -0.564 0.000 1.080 353 S CA -0.582 57.386 58.200 -0.387 0.000 1.106 353 S CB -0.127 62.983 63.200 -0.150 0.000 0.984 353 S HN 0.575 nan 8.310 nan 0.000 0.464 354 H N 4.077 123.193 119.070 0.077 0.000 2.689 354 H HA 0.426 4.983 4.556 0.002 0.000 0.346 354 H C -0.496 174.954 175.328 0.203 0.000 1.037 354 H CA -0.655 55.469 56.048 0.126 0.000 1.234 354 H CB 1.259 31.079 29.762 0.097 0.000 1.572 354 H HN 0.529 nan 8.280 nan 0.000 0.524 355 R N 1.438 122.115 120.500 0.294 0.000 2.387 355 R HA 0.560 4.901 4.340 0.002 0.000 0.314 355 R C 0.442 176.775 176.300 0.054 0.000 0.958 355 R CA -0.665 55.546 56.100 0.185 0.000 0.846 355 R CB 2.117 32.439 30.300 0.036 0.000 1.147 355 R HN 0.707 nan 8.270 nan 0.000 0.447 356 G N 0.950 109.711 108.800 -0.064 0.000 3.107 356 G HA2 0.618 4.580 3.960 0.002 0.000 0.232 356 G HA3 0.618 4.580 3.960 0.002 0.000 0.232 356 G C -1.155 173.393 174.900 -0.587 0.000 1.339 356 G CA -0.458 44.279 45.100 -0.605 0.000 1.033 356 G HN 0.310 nan 8.290 nan 0.000 0.567 357 V N 0.241 119.716 119.914 -0.732 0.000 2.686 357 V HA 0.411 4.533 4.120 0.002 0.000 0.306 357 V C -0.684 175.113 176.094 -0.495 0.000 1.065 357 V CA -0.457 61.519 62.300 -0.540 0.000 0.894 357 V CB 1.838 33.292 31.823 -0.615 0.000 1.004 357 V HN 0.575 nan 8.190 nan 0.000 0.424 358 I N 3.910 124.295 120.570 -0.308 0.000 2.312 358 I HA 0.770 4.942 4.170 0.002 0.000 0.290 358 I C 0.228 176.278 176.117 -0.112 0.000 1.008 358 I CA -0.216 60.949 61.300 -0.226 0.000 1.226 358 I CB 1.454 39.356 38.000 -0.163 0.000 1.371 358 I HN 0.755 nan 8.210 nan 0.000 0.468 359 A N 4.465 127.243 122.820 -0.069 0.000 2.455 359 A HA 0.529 4.850 4.320 0.002 0.000 0.300 359 A C -0.412 177.205 177.584 0.056 0.000 1.040 359 A CA -0.489 51.570 52.037 0.036 0.000 0.697 359 A CB 1.003 20.088 19.000 0.142 0.000 1.265 359 A HN 0.791 nan 8.150 nan 0.000 0.407 360 D N 1.214 121.650 120.400 0.060 0.000 2.723 360 D HA -0.188 4.453 4.640 0.002 0.000 0.236 360 D C 0.336 176.656 176.300 0.033 0.000 1.138 360 D CA 1.701 55.736 54.000 0.059 0.000 0.676 360 D CB -1.009 39.851 40.800 0.100 0.000 1.069 360 D HN 0.986 nan 8.370 nan 0.000 0.430 361 N N -0.106 118.600 118.700 0.010 0.000 2.721 361 N HA -0.269 4.473 4.740 0.002 0.000 0.249 361 N C -0.584 174.915 175.510 -0.018 0.000 1.072 361 N CA 1.754 54.800 53.050 -0.006 0.000 0.710 361 N CB -0.459 38.031 38.487 0.005 0.000 0.993 361 N HN 0.760 nan 8.380 nan 0.000 0.547 362 Q N -0.650 119.126 119.800 -0.041 0.000 2.263 362 Q HA 0.654 4.995 4.340 0.002 0.000 0.266 362 Q C -1.285 174.605 176.000 -0.184 0.000 1.002 362 Q CA -0.487 55.272 55.803 -0.072 0.000 0.790 362 Q CB 1.354 30.079 28.738 -0.021 0.000 1.272 362 Q HN 0.322 nan 8.270 nan 0.000 0.435 363 A N 3.994 126.661 122.820 -0.255 0.000 2.331 363 A HA 0.599 4.920 4.320 0.002 0.000 0.283 363 A C -0.838 176.344 177.584 -0.670 0.000 1.142 363 A CA -0.225 51.477 52.037 -0.559 0.000 0.812 363 A CB 0.638 19.262 19.000 -0.626 0.000 1.074 363 A HN 0.708 nan 8.150 nan 0.000 0.497 364 K N 1.623 121.469 120.400 -0.923 0.000 2.427 364 K HA 0.483 4.804 4.320 0.002 0.000 0.252 364 K C -1.638 174.460 176.600 -0.836 0.000 0.931 364 K CA -0.398 55.467 56.287 -0.704 0.000 0.793 364 K CB 1.905 34.025 32.500 -0.633 0.000 1.211 364 K HN 0.790 nan 8.250 nan 0.000 0.426 365 W N 0.592 121.757 121.300 -0.225 0.000 3.033 365 W HA 0.580 5.241 4.660 0.002 0.000 0.336 365 W C -0.931 175.491 176.519 -0.162 0.000 1.173 365 W CA -0.908 56.323 57.345 -0.189 0.000 1.185 365 W CB 2.141 31.499 29.460 -0.170 0.000 1.425 365 W HN 0.574 nan 8.180 nan 0.000 0.536 366 A N 2.452 125.337 122.820 0.109 0.000 2.304 366 A HA 0.773 5.095 4.320 0.002 0.000 0.314 366 A C -0.882 176.704 177.584 0.004 0.000 1.187 366 A CA -0.538 51.553 52.037 0.091 0.000 0.810 366 A CB 1.130 20.213 19.000 0.138 0.000 1.183 366 A HN 0.661 nan 8.150 nan 0.000 0.487 367 V N -0.207 119.691 119.914 -0.026 0.000 3.007 367 V HA 0.792 4.913 4.120 0.002 0.000 0.311 367 V C -3.261 172.882 176.094 0.082 0.000 1.120 367 V CA -2.799 59.439 62.300 -0.104 0.000 0.980 367 V CB 1.866 33.508 31.823 -0.301 0.000 1.033 367 V HN 0.564 nan 8.190 nan 0.000 0.429 368 P HA 0.385 nan 4.420 nan 0.000 0.267 368 P C -0.553 176.861 177.300 0.190 0.000 1.205 368 P CA 0.547 63.779 63.100 0.221 0.000 0.765 368 P CB 0.559 32.549 31.700 0.484 0.000 0.828 369 T N 1.631 116.244 114.554 0.098 0.000 2.928 369 T HA 0.435 4.787 4.350 0.002 0.000 0.296 369 T C -0.298 174.421 174.700 0.032 0.000 1.000 369 T CA -0.648 61.484 62.100 0.054 0.000 0.989 369 T CB 0.932 69.790 68.868 -0.017 0.000 1.005 369 T HN 0.324 nan 8.240 nan 0.000 0.442 370 T N 1.828 116.419 114.554 0.060 0.000 2.913 370 T HA 0.720 5.071 4.350 0.002 0.000 0.287 370 T C -0.105 174.598 174.700 0.006 0.000 1.008 370 T CA -0.967 61.163 62.100 0.049 0.000 1.067 370 T CB 0.993 69.907 68.868 0.077 0.000 0.996 370 T HN 0.479 nan 8.240 nan 0.000 0.513 371 R N 0.650 121.174 120.500 0.041 0.000 2.628 371 R HA 0.406 4.747 4.340 0.002 0.000 0.288 371 R C 1.510 177.854 176.300 0.072 0.000 0.980 371 R CA -0.483 55.633 56.100 0.027 0.000 0.891 371 R CB 1.594 31.884 30.300 -0.017 0.000 1.188 371 R HN 0.964 nan 8.270 nan 0.000 0.450 372 T N -2.295 112.272 114.554 0.023 0.000 2.946 372 T HA -0.166 4.185 4.350 0.002 0.000 0.271 372 T C 0.982 175.704 174.700 0.038 0.000 1.104 372 T CA 1.575 63.683 62.100 0.013 0.000 1.114 372 T CB -0.160 68.696 68.868 -0.020 0.000 0.867 372 T HN 0.687 nan 8.240 nan 0.000 0.513 373 D N 1.605 122.057 120.400 0.087 0.000 2.358 373 D HA 0.001 4.642 4.640 0.002 0.000 0.224 373 D C 0.950 177.346 176.300 0.160 0.000 1.123 373 D CA 0.211 54.276 54.000 0.109 0.000 0.833 373 D CB -0.185 40.687 40.800 0.120 0.000 0.946 373 D HN 0.546 nan 8.370 nan 0.000 0.505 374 D N 1.210 121.718 120.400 0.181 0.000 2.144 374 D HA -0.226 4.415 4.640 0.002 0.000 0.199 374 D C 1.582 177.785 176.300 -0.161 0.000 0.984 374 D CA 0.992 55.024 54.000 0.054 0.000 0.834 374 D CB -0.016 40.860 40.800 0.126 0.000 0.955 374 D HN -0.034 nan 8.370 nan 0.000 0.465 375 K N 0.314 120.663 120.400 -0.083 0.000 2.001 375 K HA -0.023 4.299 4.320 0.002 0.000 0.208 375 K C 2.350 178.900 176.600 -0.083 0.000 1.048 375 K CA 0.608 56.840 56.287 -0.092 0.000 0.932 375 K CB -1.048 31.416 32.500 -0.059 0.000 0.715 375 K HN 0.299 nan 8.250 nan 0.000 0.437 376 L N 1.262 122.455 121.223 -0.049 0.000 2.081 376 L HA -0.221 4.120 4.340 0.002 0.000 0.212 376 L C 2.110 178.948 176.870 -0.053 0.000 1.080 376 L CA 1.842 56.663 54.840 -0.032 0.000 0.754 376 L CB -0.043 42.016 42.059 -0.001 0.000 0.893 376 L HN 0.066 nan 8.230 nan 0.000 0.433 377 R N -2.098 118.340 120.500 -0.104 0.000 2.225 377 R HA 0.204 4.545 4.340 0.002 0.000 0.194 377 R C 1.490 177.615 176.300 -0.291 0.000 0.957 377 R CA 0.554 56.563 56.100 -0.153 0.000 1.042 377 R CB 0.174 30.431 30.300 -0.072 0.000 1.004 377 R HN 0.325 nan 8.270 nan 0.000 0.509 378 M N -0.572 118.784 119.600 -0.407 0.000 2.296 378 M HA 0.101 4.583 4.480 0.002 0.000 0.291 378 M C 1.611 177.828 176.300 -0.139 0.000 1.013 378 M CA 0.458 55.551 55.300 -0.346 0.000 1.089 378 M CB 0.354 32.594 32.600 -0.601 0.000 1.677 378 M HN 0.082 nan 8.290 nan 0.000 0.584 379 E N 0.723 120.854 120.200 -0.117 0.000 2.070 379 E HA -0.240 4.111 4.350 0.002 0.000 0.197 379 E C 1.683 178.303 176.600 0.034 0.000 1.004 379 E CA 2.106 58.491 56.400 -0.024 0.000 0.805 379 E CB 0.121 29.797 29.700 -0.040 0.000 0.744 379 E HN 0.338 nan 8.360 nan 0.000 0.451 380 T N -0.644 113.908 114.554 -0.003 0.000 2.822 380 T HA -0.208 4.143 4.350 0.002 0.000 0.270 380 T C 1.919 176.628 174.700 0.015 0.000 1.064 380 T CA 1.536 63.639 62.100 0.005 0.000 1.131 380 T CB -0.507 68.354 68.868 -0.012 0.000 0.858 380 T HN 0.414 nan 8.240 nan 0.000 0.483 381 c N -0.424 118.188 118.600 0.021 0.000 2.519 381 c HA 0.259 4.830 4.570 0.002 0.000 0.281 381 c C 2.137 176.266 174.090 0.064 0.000 1.331 381 c CA 0.002 56.346 56.329 0.025 0.000 1.725 381 c CB -1.784 40.733 42.510 0.012 0.000 2.079 381 c HN 0.665 nan 8.230 nan 0.000 0.496 382 F N 2.077 122.000 119.950 -0.045 0.000 2.087 382 F HA -0.237 4.291 4.527 0.002 0.000 0.299 382 F C 2.403 178.189 175.800 -0.024 0.000 1.100 382 F CA 2.389 60.372 58.000 -0.028 0.000 1.226 382 F CB -0.553 38.426 39.000 -0.035 0.000 0.983 382 F HN 0.375 nan 8.300 nan 0.000 0.479 383 Q N -0.620 119.228 119.800 0.080 0.000 2.020 383 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 383 Q C 2.283 178.238 176.000 -0.074 0.000 0.982 383 Q CA 1.627 57.425 55.803 -0.008 0.000 0.838 383 Q CB -0.449 28.315 28.738 0.043 0.000 0.899 383 Q HN 0.426 nan 8.270 nan 0.000 0.423 384 Q N 0.308 120.080 119.800 -0.047 0.000 2.045 384 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 384 Q C 2.106 178.054 176.000 -0.085 0.000 0.991 384 Q CA 1.789 57.560 55.803 -0.054 0.000 0.851 384 Q CB -0.534 28.182 28.738 -0.037 0.000 0.911 384 Q HN 0.425 nan 8.270 nan 0.000 0.418 385 A N -0.442 122.312 122.820 -0.111 0.000 2.172 385 A HA -0.127 4.194 4.320 0.002 0.000 0.216 385 A C 2.310 179.769 177.584 -0.207 0.000 1.154 385 A CA 1.053 53.010 52.037 -0.133 0.000 0.701 385 A CB -0.535 18.393 19.000 -0.119 0.000 0.789 385 A HN 0.448 nan 8.150 nan 0.000 0.465 386 c N -1.103 117.336 118.600 -0.269 0.000 2.563 386 c HA 0.133 4.704 4.570 0.002 0.000 0.268 386 c C 2.172 176.161 174.090 -0.169 0.000 1.365 386 c CA 0.496 56.650 56.329 -0.292 0.000 1.754 386 c CB -0.883 41.397 42.510 -0.383 0.000 1.932 386 c HN 0.584 nan 8.230 nan 0.000 0.536 387 K N 0.739 121.067 120.400 -0.120 0.000 2.487 387 K HA 0.139 4.460 4.320 0.002 0.000 0.192 387 K C 1.339 177.899 176.600 -0.067 0.000 1.027 387 K CA 0.384 56.624 56.287 -0.078 0.000 1.054 387 K CB 0.129 32.596 32.500 -0.055 0.000 0.824 387 K HN 0.585 nan 8.250 nan 0.000 0.510 388 G N 0.740 109.492 108.800 -0.080 0.000 3.227 388 G HA2 0.032 3.993 3.960 0.002 0.000 0.171 388 G HA3 0.032 3.993 3.960 0.002 0.000 0.171 388 G C 0.465 175.329 174.900 -0.062 0.000 1.463 388 G CA -0.288 44.778 45.100 -0.057 0.000 1.016 388 G HN -0.033 nan 8.290 nan 0.000 0.594 389 K N -0.065 120.307 120.400 -0.046 0.000 2.044 389 K HA 0.064 4.386 4.320 0.002 0.000 0.204 389 K C 2.347 178.856 176.600 -0.152 0.000 1.049 389 K CA 1.102 57.368 56.287 -0.034 0.000 0.945 389 K CB -0.238 32.291 32.500 0.048 0.000 0.724 389 K HN 0.519 nan 8.250 nan 0.000 0.440 390 I N -0.084 120.354 120.570 -0.220 0.000 3.369 390 I HA -0.112 4.059 4.170 0.002 0.000 0.288 390 I C 2.059 177.939 176.117 -0.396 0.000 1.321 390 I CA 0.718 61.734 61.300 -0.473 0.000 1.358 390 I CB -0.409 37.414 38.000 -0.294 0.000 1.038 390 I HN 0.135 nan 8.210 nan 0.000 0.516 391 Q N 2.000 121.643 119.800 -0.261 0.000 2.325 391 Q HA -0.260 4.081 4.340 0.002 0.000 0.211 391 Q C 2.219 178.110 176.000 -0.183 0.000 0.988 391 Q CA 1.983 57.669 55.803 -0.196 0.000 0.887 391 Q CB -0.091 28.570 28.738 -0.127 0.000 0.915 391 Q HN 0.761 nan 8.270 nan 0.000 0.440 392 A N 0.517 123.193 122.820 -0.241 0.000 1.842 392 A HA -0.251 4.070 4.320 0.002 0.000 0.217 392 A C 1.875 179.385 177.584 -0.124 0.000 1.206 392 A CA 1.875 53.809 52.037 -0.172 0.000 0.630 392 A CB -0.958 17.914 19.000 -0.212 0.000 0.839 392 A HN 0.422 nan 8.150 nan 0.000 0.447 393 L N -0.114 121.007 121.223 -0.171 0.000 1.990 393 L HA -0.277 4.065 4.340 0.002 0.000 0.213 393 L C 2.775 179.643 176.870 -0.002 0.000 1.072 393 L CA 2.118 56.929 54.840 -0.049 0.000 0.755 393 L CB -1.423 40.622 42.059 -0.024 0.000 0.889 393 L HN 0.544 nan 8.230 nan 0.000 0.432 394 c N -0.451 118.117 118.600 -0.053 0.000 2.392 394 c HA -0.210 4.361 4.570 0.002 0.000 0.276 394 c C 2.698 176.807 174.090 0.033 0.000 1.212 394 c CA 0.691 57.014 56.329 -0.009 0.000 1.791 394 c CB -1.059 41.354 42.510 -0.161 0.000 2.063 394 c HN 0.553 nan 8.230 nan 0.000 0.481 395 E N 1.070 121.267 120.200 -0.005 0.000 2.001 395 E HA -0.089 4.263 4.350 0.002 0.000 0.195 395 E C 0.288 176.905 176.600 0.028 0.000 1.002 395 E CA 1.221 57.626 56.400 0.008 0.000 0.819 395 E CB -0.439 29.256 29.700 -0.008 0.000 0.769 395 E HN 0.706 nan 8.360 nan 0.000 0.454 396 N N 1.365 120.083 118.700 0.029 0.000 2.617 396 N HA 0.211 4.952 4.740 0.002 0.000 0.263 396 N C -2.677 172.867 175.510 0.057 0.000 1.074 396 N CA -0.906 52.168 53.050 0.041 0.000 0.841 396 N CB 2.117 40.623 38.487 0.032 0.000 1.221 396 N HN -0.010 nan 8.380 nan 0.000 0.529 397 P HA 0.256 nan 4.420 nan 0.000 0.288 397 P C -0.111 177.255 177.300 0.109 0.000 1.267 397 P CA -0.270 62.895 63.100 0.109 0.000 0.815 397 P CB 2.119 33.902 31.700 0.139 0.000 0.989 398 E N 0.883 121.166 120.200 0.139 0.000 2.250 398 E HA -0.013 4.338 4.350 0.002 0.000 0.192 398 E C -0.070 176.656 176.600 0.210 0.000 0.986 398 E CA 0.424 56.907 56.400 0.139 0.000 0.849 398 E CB 0.046 29.816 29.700 0.118 0.000 0.797 398 E HN 0.508 nan 8.360 nan 0.000 0.482 399 W N 2.071 123.380 121.300 0.014 0.000 2.388 399 W HA 0.314 4.975 4.660 0.002 0.000 0.308 399 W C 1.267 177.737 176.519 -0.082 0.000 1.263 399 W CA -0.374 56.958 57.345 -0.023 0.000 1.286 399 W CB 0.277 29.731 29.460 -0.010 0.000 1.294 399 W HN 0.031 nan 8.180 nan 0.000 0.493 400 A N 8.637 131.357 122.820 -0.166 0.000 1.887 400 A HA -0.300 4.022 4.320 0.002 0.000 0.225 400 A C -0.100 177.160 177.584 -0.541 0.000 1.464 400 A CA 2.673 54.518 52.037 -0.320 0.000 0.717 400 A CB -2.171 16.685 19.000 -0.241 0.000 0.848 400 A HN 0.613 nan 8.150 nan 0.000 0.477 401 P HA -0.155 nan 4.420 nan 0.000 0.217 401 P C 1.602 178.579 177.300 -0.538 0.000 1.148 401 P CA 1.483 64.038 63.100 -0.908 0.000 0.828 401 P CB -0.227 30.581 31.700 -1.486 0.000 0.783 402 L N 0.181 121.127 121.223 -0.462 0.000 2.109 402 L HA -0.073 4.268 4.340 0.002 0.000 0.207 402 L C 2.426 179.239 176.870 -0.094 0.000 1.086 402 L CA 1.498 56.239 54.840 -0.166 0.000 0.760 402 L CB -0.729 41.383 42.059 0.088 0.000 0.910 402 L HN 0.079 nan 8.230 nan 0.000 0.437 403 K N -1.384 118.965 120.400 -0.084 0.000 2.476 403 K HA -0.018 4.303 4.320 0.002 0.000 0.196 403 K C 0.577 177.140 176.600 -0.062 0.000 1.025 403 K CA 0.384 56.649 56.287 -0.036 0.000 1.138 403 K CB 0.144 32.644 32.500 -0.001 0.000 0.860 403 K HN 0.089 nan 8.250 nan 0.000 0.515 404 D N 1.511 121.845 120.400 -0.111 0.000 2.513 404 D HA 0.039 4.680 4.640 0.002 0.000 0.222 404 D C -0.440 175.795 176.300 -0.109 0.000 1.210 404 D CA -0.131 53.813 54.000 -0.094 0.000 0.825 404 D CB 0.154 40.893 40.800 -0.101 0.000 1.037 404 D HN 0.179 nan 8.370 nan 0.000 0.506 405 N N 1.607 120.228 118.700 -0.131 0.000 2.740 405 N HA -0.163 4.579 4.740 0.002 0.000 0.248 405 N C -0.767 174.613 175.510 -0.218 0.000 1.062 405 N CA 0.726 53.676 53.050 -0.168 0.000 0.704 405 N CB -0.349 38.075 38.487 -0.107 0.000 0.968 405 N HN 0.333 nan 8.380 nan 0.000 0.547 406 R N 0.288 120.637 120.500 -0.252 0.000 2.670 406 R HA 0.539 4.880 4.340 0.002 0.000 0.289 406 R C 0.342 176.468 176.300 -0.290 0.000 0.965 406 R CA -0.641 55.325 56.100 -0.224 0.000 0.899 406 R CB 1.147 31.357 30.300 -0.151 0.000 1.173 406 R HN 0.114 nan 8.270 nan 0.000 0.456 407 I N 3.978 124.417 120.570 -0.219 0.000 2.337 407 I HA 0.265 4.436 4.170 0.002 0.000 0.285 407 I C -2.034 174.126 176.117 0.072 0.000 1.041 407 I CA -2.053 59.153 61.300 -0.156 0.000 1.199 407 I CB 1.340 39.223 38.000 -0.196 0.000 1.370 407 I HN 0.118 nan 8.210 nan 0.000 0.470 408 P HA 0.064 nan 4.420 nan 0.000 0.269 408 P C -0.275 177.116 177.300 0.152 0.000 1.217 408 P CA -0.047 63.096 63.100 0.071 0.000 0.783 408 P CB 0.708 32.429 31.700 0.034 0.000 0.898 409 S N 0.189 115.893 115.700 0.006 0.000 2.806 409 S HA 0.572 5.043 4.470 0.002 0.000 0.315 409 S C -1.305 173.193 174.600 -0.169 0.000 1.127 409 S CA -0.632 57.493 58.200 -0.125 0.000 0.918 409 S CB 0.538 63.429 63.200 -0.515 0.000 1.240 409 S HN 0.238 nan 8.310 nan 0.000 0.552 410 Y N 0.271 120.619 120.300 0.081 0.000 2.353 410 Y HA 0.623 5.174 4.550 0.002 0.000 0.340 410 Y C 0.935 176.915 175.900 0.135 0.000 0.972 410 Y CA -0.133 58.056 58.100 0.148 0.000 1.157 410 Y CB 1.388 39.968 38.460 0.200 0.000 1.157 410 Y HN 0.986 nan 8.280 nan 0.000 0.495 411 G N 1.819 110.738 108.800 0.199 0.000 2.400 411 G HA2 0.595 4.556 3.960 0.002 0.000 0.333 411 G HA3 0.595 4.556 3.960 0.002 0.000 0.333 411 G C -1.582 173.397 174.900 0.132 0.000 1.143 411 G CA -0.735 44.422 45.100 0.095 0.000 0.914 411 G HN 0.412 nan 8.290 nan 0.000 0.480 412 V N 2.413 122.384 119.914 0.095 0.000 2.443 412 V HA 0.313 4.434 4.120 0.002 0.000 0.293 412 V C -0.682 175.418 176.094 0.009 0.000 1.021 412 V CA -0.722 61.631 62.300 0.088 0.000 0.848 412 V CB 1.222 33.149 31.823 0.173 0.000 0.998 412 V HN 0.519 nan 8.190 nan 0.000 0.424 413 L N 4.952 126.183 121.223 0.014 0.000 2.292 413 L HA 0.685 5.026 4.340 0.002 0.000 0.284 413 L C 0.483 177.384 176.870 0.052 0.000 1.065 413 L CA 0.577 55.413 54.840 -0.007 0.000 0.806 413 L CB 1.631 43.648 42.059 -0.069 0.000 1.175 413 L HN 0.862 nan 8.230 nan 0.000 0.431 414 S N 2.099 117.798 115.700 -0.002 0.000 2.541 414 S HA 0.918 5.389 4.470 0.002 0.000 0.280 414 S C -0.839 173.761 174.600 -0.001 0.000 1.112 414 S CA -0.822 57.361 58.200 -0.028 0.000 0.925 414 S CB 1.955 65.114 63.200 -0.068 0.000 1.067 414 S HN 0.173 nan 8.310 nan 0.000 0.479 415 V N 1.811 121.727 119.914 0.004 0.000 2.709 415 V HA 0.475 4.596 4.120 0.002 0.000 0.308 415 V C -0.771 175.319 176.094 -0.006 0.000 1.062 415 V CA -0.765 61.545 62.300 0.018 0.000 0.901 415 V CB 1.959 33.827 31.823 0.074 0.000 1.003 415 V HN 1.045 nan 8.190 nan 0.000 0.425 416 D N 3.640 124.041 120.400 0.002 0.000 2.317 416 D HA 0.213 4.854 4.640 0.002 0.000 0.252 416 D C -0.010 176.289 176.300 -0.002 0.000 1.174 416 D CA -0.185 53.815 54.000 0.001 0.000 0.866 416 D CB 1.428 42.234 40.800 0.010 0.000 1.127 416 D HN 0.481 nan 8.370 nan 0.000 0.467 417 L N 3.957 125.175 121.223 -0.010 0.000 2.533 417 L HA 0.100 4.441 4.340 0.002 0.000 0.239 417 L C -0.135 176.731 176.870 -0.008 0.000 1.376 417 L CA -0.188 54.645 54.840 -0.012 0.000 1.240 417 L CB -0.714 41.332 42.059 -0.022 0.000 1.487 417 L HN 0.344 nan 8.230 nan 0.000 0.419 418 S N -1.172 114.526 115.700 -0.004 0.000 2.581 418 S HA 0.072 4.543 4.470 0.002 0.000 0.306 418 S C -0.036 174.565 174.600 0.002 0.000 1.080 418 S CA -0.848 57.352 58.200 -0.001 0.000 0.925 418 S CB 0.768 63.969 63.200 0.002 0.000 1.128 418 S HN 0.121 nan 8.310 nan 0.000 0.451 419 L N 2.981 124.205 121.223 0.001 0.000 2.563 419 L HA -0.037 4.304 4.340 0.002 0.000 0.230 419 L C 2.042 178.917 176.870 0.008 0.000 1.162 419 L CA 2.398 57.242 54.840 0.005 0.000 0.812 419 L CB -1.462 40.600 42.059 0.005 0.000 0.935 419 L HN 0.973 nan 8.230 nan 0.000 0.451 420 T N -0.412 114.146 114.554 0.007 0.000 2.341 420 T HA -0.269 4.082 4.350 0.002 0.000 0.231 420 T C 1.274 175.980 174.700 0.009 0.000 1.443 420 T CA 2.297 64.402 62.100 0.008 0.000 1.212 420 T CB -0.990 67.883 68.868 0.008 0.000 0.862 420 T HN 0.324 nan 8.240 nan 0.000 0.398 421 V N 0.579 120.499 119.914 0.011 0.000 2.506 421 V HA 0.215 4.336 4.120 0.002 0.000 0.313 421 V C 0.362 176.463 176.094 0.012 0.000 1.716 421 V CA -0.217 62.090 62.300 0.012 0.000 1.690 421 V CB -1.681 30.151 31.823 0.014 0.000 1.389 421 V HN 0.528 nan 8.190 nan 0.000 0.483 422 E N 1.250 121.457 120.200 0.012 0.000 2.446 422 E HA -0.254 4.097 4.350 0.002 0.000 0.162 422 E C 0.088 176.698 176.600 0.017 0.000 1.797 422 E CA 0.366 56.774 56.400 0.014 0.000 0.619 422 E CB -0.730 28.978 29.700 0.013 0.000 1.050 422 E HN 0.881 nan 8.360 nan 0.000 0.321 423 L N 2.309 123.542 121.223 0.017 0.000 2.927 423 L HA -0.189 4.152 4.340 0.002 0.000 0.292 423 L C 1.121 178.005 176.870 0.023 0.000 1.088 423 L CA 1.500 56.352 54.840 0.019 0.000 0.969 423 L CB -0.147 41.924 42.059 0.020 0.000 1.399 423 L HN 0.286 nan 8.230 nan 0.000 0.458 424 K N 4.509 124.918 120.400 0.015 0.000 2.513 424 K HA 0.489 4.810 4.320 0.002 0.000 0.251 424 K C -0.809 175.788 176.600 -0.005 0.000 0.939 424 K CA -0.761 55.534 56.287 0.013 0.000 0.793 424 K CB 1.491 33.998 32.500 0.012 0.000 1.241 424 K HN 0.348 nan 8.250 nan 0.000 0.431 425 I N 4.753 125.307 120.570 -0.027 0.000 2.363 425 I HA 0.132 4.303 4.170 0.002 0.000 0.292 425 I C 0.131 176.210 176.117 -0.064 0.000 1.075 425 I CA -0.212 61.044 61.300 -0.074 0.000 1.333 425 I CB 0.701 38.586 38.000 -0.191 0.000 1.415 425 I HN 0.371 nan 8.210 nan 0.000 0.502 426 K N 6.952 127.327 120.400 -0.042 0.000 2.118 426 K HA 0.666 4.987 4.320 0.002 0.000 0.264 426 K C -0.580 175.991 176.600 -0.049 0.000 1.000 426 K CA -0.519 55.749 56.287 -0.032 0.000 0.929 426 K CB 1.694 34.191 32.500 -0.005 0.000 1.021 426 K HN 0.475 nan 8.250 nan 0.000 0.463 427 I N 0.985 121.522 120.570 -0.054 0.000 2.689 427 I HA 0.540 4.711 4.170 0.002 0.000 0.299 427 I C -0.701 175.347 176.117 -0.115 0.000 1.059 427 I CA -0.981 60.271 61.300 -0.080 0.000 1.055 427 I CB 2.144 40.092 38.000 -0.087 0.000 1.243 427 I HN 0.637 nan 8.210 nan 0.000 0.425 428 A N 3.528 126.237 122.820 -0.186 0.000 2.498 428 A HA 0.938 5.259 4.320 0.002 0.000 0.298 428 A C -0.736 176.459 177.584 -0.648 0.000 1.075 428 A CA -0.439 51.348 52.037 -0.416 0.000 0.714 428 A CB 2.028 20.802 19.000 -0.378 0.000 1.299 428 A HN 0.804 nan 8.150 nan 0.000 0.407 429 S N -0.408 114.728 115.700 -0.941 0.000 2.587 429 S HA 0.918 5.389 4.470 0.002 0.000 0.269 429 S C -0.466 173.845 174.600 -0.482 0.000 1.154 429 S CA -0.108 57.703 58.200 -0.648 0.000 0.824 429 S CB 1.179 64.198 63.200 -0.302 0.000 1.118 429 S HN 2.528 nan 8.310 nan 0.000 0.462 430 G N 0.209 109.007 108.800 -0.004 0.000 2.616 430 G HA2 0.551 4.512 3.960 0.002 0.000 0.294 430 G HA3 0.551 4.512 3.960 0.002 0.000 0.294 430 G C -1.451 173.522 174.900 0.121 0.000 1.489 430 G CA -0.863 44.301 45.100 0.108 0.000 0.836 430 G HN 0.569 nan 8.290 nan 0.000 0.527 431 F N 0.114 120.244 119.950 0.301 0.000 2.375 431 F HA 0.728 5.256 4.527 0.002 0.000 0.313 431 F C 1.353 177.387 175.800 0.390 0.000 1.176 431 F CA 1.168 59.358 58.000 0.317 0.000 1.142 431 F CB 1.733 40.854 39.000 0.201 0.000 1.275 431 F HN 0.818 nan 8.300 nan 0.000 0.544 432 G N -0.274 108.940 108.800 0.690 0.000 2.500 432 G HA2 0.429 4.390 3.960 0.002 0.000 0.299 432 G HA3 0.429 4.390 3.960 0.002 0.000 0.299 432 G C -3.163 172.060 174.900 0.538 0.000 1.242 432 G CA -0.984 44.430 45.100 0.523 0.000 0.859 432 G HN 0.266 nan 8.290 nan 0.000 0.481 433 P HA 0.278 nan 4.420 nan 0.000 0.264 433 P C -0.117 177.426 177.300 0.405 0.000 1.179 433 P CA -0.167 63.172 63.100 0.399 0.000 0.763 433 P CB 0.321 32.217 31.700 0.326 0.000 0.806 434 L N 3.463 124.865 121.223 0.299 0.000 2.514 434 L HA -0.020 4.321 4.340 0.002 0.000 0.280 434 L C 0.674 177.679 176.870 0.224 0.000 1.223 434 L CA 1.033 56.031 54.840 0.264 0.000 0.864 434 L CB -0.425 41.785 42.059 0.252 0.000 1.118 434 L HN 0.291 nan 8.230 nan 0.000 0.494 435 I N 2.156 122.835 120.570 0.181 0.000 2.307 435 I HA 0.098 4.269 4.170 0.002 0.000 0.287 435 I C 1.216 177.462 176.117 0.214 0.000 1.054 435 I CA -0.125 61.240 61.300 0.109 0.000 1.218 435 I CB 0.848 38.866 38.000 0.030 0.000 1.398 435 I HN 0.806 nan 8.210 nan 0.000 0.475 436 T N 1.498 116.134 114.554 0.135 0.000 3.118 436 T HA 0.021 4.372 4.350 0.002 0.000 0.260 436 T C 0.351 175.158 174.700 0.178 0.000 1.139 436 T CA 0.675 62.918 62.100 0.237 0.000 1.085 436 T CB -0.381 68.650 68.868 0.272 0.000 0.934 436 T HN 0.765 nan 8.240 nan 0.000 0.518 437 H N -3.762 115.097 119.070 -0.352 0.000 2.967 437 H HA 0.587 5.145 4.556 0.002 0.000 0.318 437 H C 0.011 174.395 175.328 -1.574 0.000 1.375 437 H CA -0.887 54.626 56.048 -0.893 0.000 1.132 437 H CB 0.959 30.479 29.762 -0.403 0.000 1.848 437 H HN -0.008 nan 8.280 nan 0.000 0.524 438 G N -0.071 107.733 108.800 -1.659 0.000 4.433 438 G HA2 0.211 4.172 3.960 0.002 0.000 0.304 438 G HA3 0.211 4.172 3.960 0.002 0.000 0.304 438 G C 0.050 174.777 174.900 -0.289 0.000 1.254 438 G CA -0.025 44.500 45.100 -0.959 0.000 0.999 438 G HN 0.501 nan 8.290 nan 0.000 0.576 439 S N -0.120 115.539 115.700 -0.068 0.000 2.419 439 S HA 0.296 4.767 4.470 0.002 0.000 0.233 439 S C 1.307 175.897 174.600 -0.017 0.000 1.016 439 S CA 0.952 59.172 58.200 0.033 0.000 0.974 439 S CB 0.096 63.398 63.200 0.170 0.000 0.786 439 S HN 1.161 nan 8.310 nan 0.000 0.492 440 G N -0.057 108.724 108.800 -0.030 0.000 2.350 440 G HA2 0.391 4.353 3.960 0.002 0.000 0.304 440 G HA3 0.391 4.353 3.960 0.002 0.000 0.304 440 G C -1.684 173.275 174.900 0.099 0.000 1.421 440 G CA -0.857 44.225 45.100 -0.030 0.000 0.934 440 G HN 0.120 nan 8.290 nan 0.000 0.632 441 M N 1.456 121.202 119.600 0.243 0.000 2.234 441 M HA 0.392 4.873 4.480 0.002 0.000 0.267 441 M C -1.978 174.518 176.300 0.327 0.000 1.022 441 M CA -0.689 54.797 55.300 0.309 0.000 0.993 441 M CB 1.669 34.478 32.600 0.349 0.000 1.836 441 M HN 0.557 nan 8.290 nan 0.000 0.479 442 D N 4.471 125.010 120.400 0.231 0.000 2.350 442 D HA 0.669 5.310 4.640 0.002 0.000 0.238 442 D C -1.012 175.331 176.300 0.071 0.000 0.989 442 D CA -0.261 53.826 54.000 0.144 0.000 0.921 442 D CB 2.415 43.313 40.800 0.163 0.000 1.297 442 D HN 0.551 nan 8.370 nan 0.000 0.490 443 L N 1.246 122.366 121.223 -0.171 0.000 2.386 443 L HA 0.459 4.800 4.340 0.002 0.000 0.271 443 L C -1.265 175.345 176.870 -0.434 0.000 0.993 443 L CA -0.790 53.929 54.840 -0.202 0.000 0.819 443 L CB 1.290 43.140 42.059 -0.347 0.000 1.294 443 L HN 0.308 nan 8.230 nan 0.000 0.414 444 Y N 1.122 121.458 120.300 0.059 0.000 2.545 444 Y HA 0.382 4.933 4.550 0.002 0.000 0.348 444 Y C -0.093 175.981 175.900 0.290 0.000 1.002 444 Y CA -0.966 57.219 58.100 0.142 0.000 1.039 444 Y CB 2.077 40.682 38.460 0.241 0.000 1.271 444 Y HN 0.383 nan 8.280 nan 0.000 0.467 445 K N 1.182 121.848 120.400 0.444 0.000 2.319 445 K HA 0.370 4.691 4.320 0.002 0.000 0.265 445 K C 0.101 176.980 176.600 0.465 0.000 1.000 445 K CA -0.146 56.450 56.287 0.514 0.000 0.943 445 K CB 0.624 33.337 32.500 0.354 0.000 0.950 445 K HN 0.777 nan 8.250 nan 0.000 0.485 446 S N 0.257 116.108 115.700 0.252 0.000 2.801 446 S HA 0.232 4.703 4.470 0.002 0.000 0.312 446 S C 0.627 175.335 174.600 0.180 0.000 1.112 446 S CA -0.742 57.556 58.200 0.164 0.000 0.943 446 S CB 1.079 64.043 63.200 -0.392 0.000 1.269 446 S HN 0.569 nan 8.310 nan 0.000 0.558 447 N N -0.128 118.702 118.700 0.217 0.000 2.409 447 N HA 0.123 4.864 4.740 0.002 0.000 0.179 447 N C -0.614 174.930 175.510 0.056 0.000 1.032 447 N CA 0.692 53.838 53.050 0.161 0.000 0.898 447 N CB -0.455 38.143 38.487 0.185 0.000 0.971 447 N HN 0.594 nan 8.380 nan 0.000 0.441 448 H N -0.230 118.800 119.070 -0.066 0.000 2.489 448 H HA 0.202 4.759 4.556 0.002 0.000 0.322 448 H C 1.024 176.276 175.328 -0.126 0.000 1.091 448 H CA -0.396 55.594 56.048 -0.097 0.000 1.291 448 H CB 0.729 30.412 29.762 -0.132 0.000 1.436 448 H HN 0.075 nan 8.280 nan 0.000 0.480 449 N N 2.985 121.666 118.700 -0.033 0.000 2.116 449 N HA -0.342 4.400 4.740 0.002 0.000 0.178 449 N C -0.079 175.344 175.510 -0.145 0.000 0.884 449 N CA 1.873 54.875 53.050 -0.079 0.000 0.882 449 N CB -0.105 38.321 38.487 -0.103 0.000 1.026 449 N HN 0.663 nan 8.380 nan 0.000 0.875 450 N N -0.302 118.247 118.700 -0.251 0.000 2.546 450 N HA 0.215 4.956 4.740 0.002 0.000 0.286 450 N C -1.509 173.819 175.510 -0.304 0.000 1.259 450 N CA -0.504 52.280 53.050 -0.444 0.000 0.939 450 N CB 1.132 39.090 38.487 -0.882 0.000 1.243 450 N HN -0.028 nan 8.380 nan 0.000 0.511 451 V N 1.405 121.139 119.914 -0.299 0.000 2.588 451 V HA 0.427 4.548 4.120 0.002 0.000 0.304 451 V C -0.911 174.929 176.094 -0.423 0.000 1.042 451 V CA -0.704 61.405 62.300 -0.317 0.000 0.877 451 V CB 1.103 32.731 31.823 -0.326 0.000 0.996 451 V HN 0.112 nan 8.190 nan 0.000 0.425 452 Y N 1.122 121.335 120.300 -0.145 0.000 2.630 452 Y HA 0.613 5.165 4.550 0.002 0.000 0.337 452 Y C -0.504 175.234 175.900 -0.270 0.000 1.051 452 Y CA -1.721 56.280 58.100 -0.166 0.000 1.121 452 Y CB 1.509 39.912 38.460 -0.096 0.000 1.299 452 Y HN 0.595 nan 8.280 nan 0.000 0.498 453 W N 2.460 123.886 121.300 0.209 0.000 2.433 453 W HA 0.652 5.313 4.660 0.002 0.000 0.315 453 W C -0.911 175.678 176.519 0.116 0.000 1.087 453 W CA -0.523 56.878 57.345 0.094 0.000 1.205 453 W CB 1.211 30.734 29.460 0.105 0.000 1.288 453 W HN 0.181 nan 8.180 nan 0.000 0.504 454 L N 5.081 126.489 121.223 0.309 0.000 2.316 454 L HA 0.558 4.900 4.340 0.002 0.000 0.280 454 L C 0.139 177.139 176.870 0.217 0.000 1.006 454 L CA -0.247 54.717 54.840 0.207 0.000 0.836 454 L CB 0.818 42.923 42.059 0.076 0.000 1.221 454 L HN 0.465 nan 8.230 nan 0.000 0.418 455 T N 2.492 117.189 114.554 0.238 0.000 2.918 455 T HA 0.706 5.057 4.350 0.002 0.000 0.286 455 T C -0.332 174.471 174.700 0.172 0.000 1.026 455 T CA -0.676 61.531 62.100 0.179 0.000 1.031 455 T CB 1.760 70.715 68.868 0.145 0.000 1.046 455 T HN 0.420 nan 8.240 nan 0.000 0.479 456 I N 2.403 123.053 120.570 0.133 0.000 2.533 456 I HA 0.394 4.565 4.170 0.002 0.000 0.290 456 I C -2.588 173.596 176.117 0.112 0.000 1.056 456 I CA -2.874 58.491 61.300 0.109 0.000 1.057 456 I CB 2.734 40.769 38.000 0.058 0.000 1.240 456 I HN 0.441 nan 8.210 nan 0.000 0.423 457 P HA 0.196 nan 4.420 nan 0.000 0.272 457 P C -2.561 174.804 177.300 0.109 0.000 1.240 457 P CA -1.099 62.057 63.100 0.093 0.000 0.791 457 P CB -0.044 31.702 31.700 0.076 0.000 0.978 458 P HA 0.152 nan 4.420 nan 0.000 0.271 458 P C -0.124 177.060 177.300 -0.193 0.000 1.218 458 P CA 0.162 63.209 63.100 -0.088 0.000 0.780 458 P CB 0.335 31.949 31.700 -0.143 0.000 0.901 459 M N 2.421 121.793 119.600 -0.379 0.000 2.228 459 M HA 0.159 4.641 4.480 0.002 0.000 0.326 459 M C 0.506 176.618 176.300 -0.312 0.000 1.122 459 M CA -0.582 54.359 55.300 -0.598 0.000 1.161 459 M CB 0.474 32.610 32.600 -0.774 0.000 1.437 459 M HN 0.067 nan 8.290 nan 0.000 0.465 460 K N 3.224 123.473 120.400 -0.252 0.000 2.548 460 K HA -0.159 4.162 4.320 0.002 0.000 0.277 460 K C 0.181 176.694 176.600 -0.145 0.000 1.001 460 K CA 1.180 57.373 56.287 -0.156 0.000 1.102 460 K CB -0.082 32.352 32.500 -0.111 0.000 0.848 460 K HN 0.833 nan 8.250 nan 0.000 0.487 461 N N 0.348 118.976 118.700 -0.120 0.000 2.857 461 N HA -0.275 4.466 4.740 0.002 0.000 0.242 461 N C -0.405 175.007 175.510 -0.163 0.000 0.983 461 N CA 1.400 54.381 53.050 -0.115 0.000 0.934 461 N CB -1.088 37.345 38.487 -0.090 0.000 1.115 461 N HN 0.323 nan 8.380 nan 0.000 0.593 462 L N -0.376 120.724 121.223 -0.207 0.000 2.448 462 L HA 0.583 4.925 4.340 0.002 0.000 0.258 462 L C 1.586 178.320 176.870 -0.227 0.000 1.104 462 L CA 0.657 55.342 54.840 -0.259 0.000 0.800 462 L CB 0.764 42.633 42.059 -0.315 0.000 1.241 462 L HN 0.077 nan 8.230 nan 0.000 0.472 463 A N 0.073 122.744 122.820 -0.248 0.000 1.999 463 A HA 0.403 4.724 4.320 0.002 0.000 0.200 463 A C 0.461 177.859 177.584 -0.310 0.000 1.363 463 A CA 0.069 51.949 52.037 -0.262 0.000 0.844 463 A CB -0.075 18.773 19.000 -0.254 0.000 0.954 463 A HN 0.418 nan 8.150 nan 0.000 0.481 464 L N 0.423 121.452 121.223 -0.323 0.000 2.350 464 L HA 0.542 4.883 4.340 0.002 0.000 0.275 464 L C 1.066 177.763 176.870 -0.287 0.000 1.099 464 L CA -0.490 54.079 54.840 -0.452 0.000 0.808 464 L CB 1.402 43.168 42.059 -0.489 0.000 1.149 464 L HN 0.373 nan 8.230 nan 0.000 0.442 465 G N 1.929 110.546 108.800 -0.304 0.000 2.695 465 G HA2 0.606 4.567 3.960 0.002 0.000 0.213 465 G HA3 0.606 4.567 3.960 0.002 0.000 0.213 465 G C -0.921 174.077 174.900 0.163 0.000 1.406 465 G CA -0.362 44.713 45.100 -0.041 0.000 1.049 465 G HN 0.326 nan 8.290 nan 0.000 0.573 466 V N 0.180 120.220 119.914 0.210 0.000 2.733 466 V HA 0.465 4.586 4.120 0.002 0.000 0.306 466 V C -0.919 175.263 176.094 0.147 0.000 1.084 466 V CA -0.366 62.081 62.300 0.246 0.000 0.905 466 V CB 1.841 33.782 31.823 0.198 0.000 1.010 466 V HN 0.529 nan 8.190 nan 0.000 0.424 467 I N 4.969 125.581 120.570 0.071 0.000 2.439 467 I HA 0.513 4.685 4.170 0.002 0.000 0.283 467 I C -0.588 175.603 176.117 0.124 0.000 1.023 467 I CA -0.355 60.965 61.300 0.034 0.000 1.100 467 I CB 1.796 39.708 38.000 -0.146 0.000 1.238 467 I HN 0.576 nan 8.210 nan 0.000 0.445 468 N N 3.208 121.997 118.700 0.149 0.000 2.890 468 N HA 0.628 5.369 4.740 0.002 0.000 0.317 468 N C -0.595 174.970 175.510 0.091 0.000 1.355 468 N CA -0.516 52.589 53.050 0.091 0.000 0.803 468 N CB 2.014 40.461 38.487 -0.066 0.000 1.465 468 N HN 0.539 nan 8.380 nan 0.000 0.591 469 T N -1.982 112.538 114.554 -0.057 0.000 2.907 469 T HA 0.688 5.039 4.350 0.002 0.000 0.292 469 T C -0.847 173.730 174.700 -0.204 0.000 1.043 469 T CA -0.750 61.233 62.100 -0.195 0.000 1.003 469 T CB 1.494 70.158 68.868 -0.340 0.000 1.084 469 T HN 0.315 nan 8.240 nan 0.000 0.483 470 L N 1.062 122.172 121.223 -0.190 0.000 2.381 470 L HA 0.632 4.973 4.340 0.002 0.000 0.274 470 L C -0.885 175.902 176.870 -0.138 0.000 0.988 470 L CA -0.394 54.324 54.840 -0.203 0.000 0.824 470 L CB 1.731 43.708 42.059 -0.137 0.000 1.263 470 L HN 0.826 nan 8.230 nan 0.000 0.410 471 E N 4.085 124.173 120.200 -0.187 0.000 2.183 471 E HA 0.298 4.649 4.350 0.002 0.000 0.271 471 E C -1.106 175.489 176.600 -0.007 0.000 0.919 471 E CA -0.192 56.155 56.400 -0.088 0.000 0.781 471 E CB 1.428 31.035 29.700 -0.155 0.000 1.140 471 E HN 0.849 nan 8.360 nan 0.000 0.402 472 W N 3.494 124.684 121.300 -0.183 0.000 2.518 472 W HA 0.496 5.157 4.660 0.002 0.000 0.352 472 W C -0.743 175.796 176.519 0.033 0.000 0.952 472 W CA -0.313 57.021 57.345 -0.017 0.000 1.624 472 W CB 0.651 30.179 29.460 0.112 0.000 1.135 472 W HN 0.174 nan 8.180 nan 0.000 0.540 473 I N 3.080 123.397 120.570 -0.421 0.000 2.680 473 I HA 0.215 4.386 4.170 0.002 0.000 0.291 473 I C -1.360 174.581 176.117 -0.293 0.000 1.244 473 I CA -1.801 59.238 61.300 -0.435 0.000 1.042 473 I CB 2.803 40.369 38.000 -0.724 0.000 1.277 473 I HN -0.317 nan 8.210 nan 0.000 0.423 474 P HA 0.093 nan 4.420 nan 0.000 0.226 474 P C 0.111 177.386 177.300 -0.042 0.000 1.161 474 P CA 0.607 63.638 63.100 -0.115 0.000 0.804 474 P CB 0.568 32.217 31.700 -0.085 0.000 0.829 475 R N -0.018 120.468 120.500 -0.022 0.000 2.604 475 R HA 0.384 4.725 4.340 0.002 0.000 0.287 475 R C -0.722 175.639 176.300 0.100 0.000 0.970 475 R CA -0.946 55.184 56.100 0.050 0.000 0.946 475 R CB 0.841 31.160 30.300 0.032 0.000 1.127 475 R HN 0.044 nan 8.270 nan 0.000 0.473 476 F N 2.574 122.549 119.950 0.042 0.000 2.421 476 F HA 0.276 4.804 4.527 0.002 0.000 0.358 476 F C -0.141 175.695 175.800 0.061 0.000 1.115 476 F CA -0.160 57.889 58.000 0.082 0.000 1.160 476 F CB 0.489 39.544 39.000 0.092 0.000 1.123 476 F HN 0.235 nan 8.300 nan 0.000 0.508 477 K N 5.032 125.253 120.400 -0.298 0.000 2.553 477 K HA 0.527 4.849 4.320 0.002 0.000 0.250 477 K C -2.173 174.255 176.600 -0.286 0.000 0.953 477 K CA -0.563 55.626 56.287 -0.163 0.000 0.800 477 K CB 1.698 34.167 32.500 -0.053 0.000 1.243 477 K HN 0.351 nan 8.250 nan 0.000 0.435 478 V N 3.616 123.408 119.914 -0.204 0.000 2.398 478 V HA 0.601 4.722 4.120 0.002 0.000 0.286 478 V C -0.583 175.427 176.094 -0.140 0.000 1.026 478 V CA -0.490 61.651 62.300 -0.265 0.000 0.868 478 V CB 1.514 33.080 31.823 -0.428 0.000 0.982 478 V HN 0.863 nan 8.190 nan 0.000 0.443 479 S N 6.601 122.219 115.700 -0.136 0.000 2.568 479 S HA 0.652 5.123 4.470 0.002 0.000 0.293 479 S C -2.759 171.803 174.600 -0.063 0.000 1.089 479 S CA -1.173 56.985 58.200 -0.069 0.000 0.945 479 S CB 2.512 65.680 63.200 -0.053 0.000 1.077 479 S HN 0.622 nan 8.310 nan 0.000 0.485 480 P HA 0.237 nan 4.420 nan 0.000 0.274 480 P C -0.745 176.562 177.300 0.013 0.000 1.246 480 P CA -0.081 62.965 63.100 -0.090 0.000 0.795 480 P CB 0.927 32.446 31.700 -0.302 0.000 1.006 481 Y N 0.414 120.653 120.300 -0.102 0.000 3.147 481 Y HA 0.372 4.923 4.550 0.002 0.000 0.219 481 Y C -0.021 175.775 175.900 -0.173 0.000 1.021 481 Y CA 0.384 58.443 58.100 -0.067 0.000 1.440 481 Y CB 0.508 39.023 38.460 0.092 0.000 1.472 481 Y HN 0.093 nan 8.280 nan 0.000 0.408 482 L N -0.114 120.997 121.223 -0.187 0.000 2.350 482 L HA 0.298 4.639 4.340 0.002 0.000 0.260 482 L C -0.604 175.969 176.870 -0.494 0.000 1.015 482 L CA -1.074 53.395 54.840 -0.618 0.000 0.821 482 L CB 2.356 43.605 42.059 -1.350 0.000 1.370 482 L HN 0.363 nan 8.230 nan 0.000 0.416 483 F N -0.629 119.314 119.950 -0.012 0.000 3.057 483 F HA -0.237 4.292 4.527 0.002 0.000 0.287 483 F C 0.222 176.045 175.800 0.039 0.000 0.834 483 F CA 0.340 58.340 58.000 0.000 0.000 1.147 483 F CB -2.007 36.977 39.000 -0.027 0.000 1.245 483 F HN 0.609 nan 8.300 nan 0.000 0.509 484 T N -1.868 112.787 114.554 0.168 0.000 2.956 484 T HA 0.707 5.058 4.350 0.002 0.000 0.312 484 T C -0.436 174.351 174.700 0.145 0.000 1.151 484 T CA -0.419 61.778 62.100 0.162 0.000 1.024 484 T CB 2.267 71.230 68.868 0.158 0.000 1.140 484 T HN 0.653 nan 8.240 nan 0.000 0.473 485 V N -0.624 119.392 119.914 0.171 0.000 2.667 485 V HA 0.909 5.030 4.120 0.002 0.000 0.308 485 V C -2.819 173.409 176.094 0.223 0.000 1.048 485 V CA -2.935 59.465 62.300 0.167 0.000 0.928 485 V CB 1.577 33.469 31.823 0.114 0.000 1.004 485 V HN 0.872 nan 8.190 nan 0.000 0.444 486 P HA 0.404 nan 4.420 nan 0.000 0.284 486 P C -0.941 176.352 177.300 -0.012 0.000 1.253 486 P CA -0.287 62.857 63.100 0.073 0.000 0.800 486 P CB 1.326 33.074 31.700 0.081 0.000 0.961 487 I N 2.737 123.258 120.570 -0.082 0.000 2.297 487 I HA 0.265 4.436 4.170 0.002 0.000 0.291 487 I C 0.865 176.948 176.117 -0.057 0.000 1.033 487 I CA -0.908 60.362 61.300 -0.050 0.000 1.253 487 I CB 0.371 38.341 38.000 -0.049 0.000 1.396 487 I HN 0.222 nan 8.210 nan 0.000 0.476 488 K N 4.452 124.832 120.400 -0.032 0.000 2.258 488 K HA 0.189 4.510 4.320 0.002 0.000 0.264 488 K C 0.492 177.077 176.600 -0.025 0.000 1.007 488 K CA 0.064 56.336 56.287 -0.026 0.000 0.941 488 K CB 0.211 32.704 32.500 -0.012 0.000 0.966 488 K HN 0.449 nan 8.250 nan 0.000 0.480 489 E N -1.216 118.971 120.200 -0.022 0.000 2.553 489 E HA -0.273 4.078 4.350 0.002 0.000 0.264 489 E C -0.691 175.896 176.600 -0.022 0.000 1.068 489 E CA 0.572 56.962 56.400 -0.018 0.000 0.774 489 E CB -1.181 28.511 29.700 -0.014 0.000 1.349 489 E HN 0.598 nan 8.360 nan 0.000 0.404 490 A N -0.814 121.988 122.820 -0.030 0.000 2.726 490 A HA 0.776 5.097 4.320 0.002 0.000 0.248 490 A C 1.400 178.966 177.584 -0.030 0.000 1.249 490 A CA -0.024 51.994 52.037 -0.032 0.000 0.846 490 A CB 0.174 19.146 19.000 -0.047 0.000 1.391 490 A HN 0.274 nan 8.150 nan 0.000 0.497 491 G N -1.444 107.338 108.800 -0.031 0.000 2.615 491 G HA2 0.308 4.269 3.960 0.002 0.000 0.213 491 G HA3 0.308 4.269 3.960 0.002 0.000 0.213 491 G C 1.365 176.252 174.900 -0.021 0.000 1.135 491 G CA 1.607 46.695 45.100 -0.021 0.000 0.772 491 G HN 2.333 nan 8.290 nan 0.000 0.542 492 G N 0.001 108.777 108.800 -0.040 0.000 2.579 492 G HA2 -0.317 3.644 3.960 0.002 0.000 0.222 492 G HA3 -0.317 3.644 3.960 0.002 0.000 0.222 492 G C 0.613 175.478 174.900 -0.059 0.000 1.201 492 G CA 0.583 45.662 45.100 -0.036 0.000 0.710 492 G HN 0.615 nan 8.290 nan 0.000 0.516 493 D N 0.660 121.034 120.400 -0.043 0.000 3.123 493 D HA 0.516 5.157 4.640 0.002 0.000 0.305 493 D C -0.417 175.824 176.300 -0.099 0.000 1.373 493 D CA -0.072 53.915 54.000 -0.022 0.000 0.889 493 D CB -0.272 40.575 40.800 0.078 0.000 1.070 493 D HN 0.445 nan 8.370 nan 0.000 0.494 494 c N 2.046 120.458 118.600 -0.313 0.000 2.369 494 c HA 0.590 5.162 4.570 0.002 0.000 0.322 494 c C -0.960 172.831 174.090 -0.499 0.000 1.258 494 c CA -0.484 55.698 56.329 -0.244 0.000 1.487 494 c CB 0.392 42.842 42.510 -0.101 0.000 2.165 494 c HN 0.480 nan 8.230 nan 0.000 0.483 495 H N 2.711 121.837 119.070 0.093 0.000 2.821 495 H HA 0.784 5.341 4.556 0.002 0.000 0.373 495 H C -0.315 175.079 175.328 0.111 0.000 1.165 495 H CA -0.351 55.753 56.048 0.092 0.000 1.154 495 H CB 2.079 31.899 29.762 0.096 0.000 1.765 495 H HN 0.839 nan 8.280 nan 0.000 0.549 496 A N 2.231 125.179 122.820 0.214 0.000 2.515 496 A HA 0.603 4.925 4.320 0.002 0.000 0.296 496 A C -2.892 174.798 177.584 0.176 0.000 1.094 496 A CA -1.813 50.326 52.037 0.169 0.000 0.718 496 A CB 1.638 20.694 19.000 0.093 0.000 1.307 496 A HN 0.320 nan 8.150 nan 0.000 0.408 497 P HA 0.293 nan 4.420 nan 0.000 0.272 497 P C -0.184 177.225 177.300 0.182 0.000 1.223 497 P CA 0.230 63.446 63.100 0.194 0.000 0.784 497 P CB 0.572 32.401 31.700 0.215 0.000 0.923 498 T N 1.588 116.244 114.554 0.170 0.000 2.904 498 T HA 0.206 4.558 4.350 0.002 0.000 0.290 498 T C -0.681 174.130 174.700 0.185 0.000 1.018 498 T CA 0.341 62.530 62.100 0.148 0.000 1.075 498 T CB 0.073 69.003 68.868 0.103 0.000 0.986 498 T HN 0.196 nan 8.240 nan 0.000 0.523 499 Y N 1.999 122.305 120.300 0.009 0.000 2.328 499 Y HA 0.480 5.031 4.550 0.002 0.000 0.333 499 Y C -1.124 174.764 175.900 -0.020 0.000 0.958 499 Y CA -1.417 56.678 58.100 -0.008 0.000 1.167 499 Y CB 0.747 39.204 38.460 -0.005 0.000 1.151 499 Y HN 0.389 nan 8.280 nan 0.000 0.470 500 L N 8.468 129.515 121.223 -0.294 0.000 2.506 500 L HA 0.415 4.756 4.340 0.002 0.000 0.247 500 L C -1.889 174.798 176.870 -0.306 0.000 1.141 500 L CA -1.474 53.238 54.840 -0.214 0.000 0.973 500 L CB -0.051 41.902 42.059 -0.178 0.000 1.319 500 L HN 0.529 nan 8.230 nan 0.000 0.455 506 G N 0.476 109.268 108.800 -0.013 0.000 5.252 506 G HA2 0.443 4.404 3.960 0.002 0.000 0.214 506 G HA3 0.443 4.404 3.960 0.002 0.000 0.214 506 G C -0.301 174.599 174.900 -0.000 0.000 0.817 506 G CA 0.472 45.568 45.100 -0.006 0.000 0.715 506 G HN 0.522 nan 8.290 nan 0.000 0.480 507 D N -0.556 119.843 120.400 -0.001 0.000 3.808 507 D HA 0.440 5.081 4.640 0.002 0.000 0.179 507 D C -0.623 175.682 176.300 0.010 0.000 1.365 507 D CA 0.041 54.047 54.000 0.010 0.000 1.305 507 D CB 1.628 42.439 40.800 0.019 0.000 1.303 507 D HN -0.019 nan 8.370 nan 0.000 0.438 508 V N 1.736 121.663 119.914 0.020 0.000 2.462 508 V HA 0.344 4.465 4.120 0.002 0.000 0.288 508 V C -0.354 175.755 176.094 0.026 0.000 1.020 508 V CA -0.751 61.561 62.300 0.020 0.000 0.857 508 V CB 1.685 33.530 31.823 0.037 0.000 1.013 508 V HN 0.281 nan 8.190 nan 0.000 0.431 509 K N 4.683 125.079 120.400 -0.006 0.000 2.203 509 K HA 0.842 5.163 4.320 0.002 0.000 0.251 509 K C -1.777 174.804 176.600 -0.031 0.000 0.944 509 K CA -0.757 55.523 56.287 -0.011 0.000 0.829 509 K CB 2.418 34.891 32.500 -0.045 0.000 1.125 509 K HN 0.611 nan 8.250 nan 0.000 0.430 510 L N 2.196 123.408 121.223 -0.018 0.000 2.464 510 L HA 0.381 4.723 4.340 0.002 0.000 0.266 510 L C -1.276 175.567 176.870 -0.046 0.000 0.965 510 L CA -0.412 54.398 54.840 -0.050 0.000 0.833 510 L CB 2.456 44.470 42.059 -0.075 0.000 1.296 510 L HN 0.715 nan 8.230 nan 0.000 0.405 511 S N 1.051 116.714 115.700 -0.062 0.000 2.578 511 S HA 0.602 5.073 4.470 0.002 0.000 0.301 511 S C -0.137 174.447 174.600 -0.025 0.000 1.091 511 S CA -0.611 57.560 58.200 -0.049 0.000 1.032 511 S CB 1.967 65.123 63.200 -0.074 0.000 1.064 511 S HN 0.747 nan 8.310 nan 0.000 0.508 512 S N 1.892 117.594 115.700 0.003 0.000 2.598 512 S HA 0.341 4.812 4.470 0.002 0.000 0.267 512 S C 0.108 174.744 174.600 0.061 0.000 1.189 512 S CA -0.812 57.413 58.200 0.042 0.000 1.010 512 S CB -0.153 63.094 63.200 0.079 0.000 1.084 512 S HN 0.828 nan 8.310 nan 0.000 0.541 513 N N -0.315 118.447 118.700 0.103 0.000 2.434 513 N HA 0.288 5.029 4.740 0.002 0.000 0.266 513 N C -1.248 174.340 175.510 0.130 0.000 1.223 513 N CA -0.604 52.517 53.050 0.119 0.000 0.972 513 N CB 0.106 38.685 38.487 0.154 0.000 1.207 513 N HN 0.465 nan 8.380 nan 0.000 0.525 514 L N 0.607 121.898 121.223 0.113 0.000 2.289 514 L HA 0.302 4.643 4.340 0.002 0.000 0.285 514 L C -0.173 176.734 176.870 0.062 0.000 1.049 514 L CA -0.768 54.105 54.840 0.055 0.000 0.804 514 L CB 1.426 43.427 42.059 -0.096 0.000 1.195 514 L HN 0.525 nan 8.230 nan 0.000 0.428 515 V N 2.655 122.575 119.914 0.011 0.000 2.417 515 V HA 0.575 4.696 4.120 0.002 0.000 0.291 515 V C -0.127 175.733 176.094 -0.390 0.000 1.024 515 V CA -0.716 61.450 62.300 -0.224 0.000 0.861 515 V CB 1.736 33.591 31.823 0.054 0.000 0.985 515 V HN 0.441 nan 8.190 nan 0.000 0.436 516 I N 6.075 126.068 120.570 -0.961 0.000 2.291 516 I HA 0.324 4.495 4.170 0.002 0.000 0.292 516 I C 0.212 176.161 176.117 -0.280 0.000 1.064 516 I CA -0.177 60.787 61.300 -0.560 0.000 1.269 516 I CB 0.858 38.489 38.000 -0.616 0.000 1.418 516 I HN 0.616 nan 8.210 nan 0.000 0.485 517 L N 8.937 130.097 121.223 -0.105 0.000 2.410 517 L HA 0.245 4.586 4.340 0.002 0.000 0.273 517 L C -1.643 175.250 176.870 0.038 0.000 1.152 517 L CA -1.539 53.306 54.840 0.008 0.000 0.855 517 L CB 0.067 42.141 42.059 0.026 0.000 1.129 517 L HN 0.358 nan 8.230 nan 0.000 0.463 518 P HA 0.248 nan 4.420 nan 0.000 0.268 518 P C -0.113 177.253 177.300 0.110 0.000 1.208 518 P CA 0.088 63.267 63.100 0.131 0.000 0.777 518 P CB 1.261 33.050 31.700 0.149 0.000 0.875 519 G N 0.326 109.202 108.800 0.127 0.000 2.313 519 G HA2 0.001 3.962 3.960 0.002 0.000 0.296 519 G HA3 0.001 3.962 3.960 0.002 0.000 0.296 519 G C 0.154 175.131 174.900 0.128 0.000 1.356 519 G CA -0.266 44.898 45.100 0.107 0.000 0.833 519 G HN 0.451 nan 8.290 nan 0.000 0.552 520 Q N -0.747 119.116 119.800 0.105 0.000 2.170 520 Q HA -0.016 4.326 4.340 0.002 0.000 0.203 520 Q C 0.362 176.460 176.000 0.162 0.000 0.976 520 Q CA 2.293 58.164 55.803 0.114 0.000 0.858 520 Q CB -0.059 28.729 28.738 0.084 0.000 0.907 520 Q HN 0.671 nan 8.270 nan 0.000 0.433 521 D N -1.388 119.106 120.400 0.157 0.000 2.652 521 D HA 0.186 4.827 4.640 0.002 0.000 0.285 521 D C -1.140 175.257 176.300 0.161 0.000 1.173 521 D CA -0.854 53.266 54.000 0.200 0.000 0.981 521 D CB 0.180 41.083 40.800 0.172 0.000 1.440 521 D HN -0.007 nan 8.370 nan 0.000 0.485 522 L N 0.361 121.682 121.223 0.164 0.000 2.584 522 L HA 0.140 4.481 4.340 0.002 0.000 0.272 522 L C -0.580 176.301 176.870 0.017 0.000 1.195 522 L CA 1.341 56.157 54.840 -0.040 0.000 0.920 522 L CB -0.764 41.250 42.059 -0.074 0.000 1.173 522 L HN 0.315 nan 8.230 nan 0.000 0.489 523 Q N 5.411 125.178 119.800 -0.055 0.000 2.315 523 Q HA 0.539 4.880 4.340 0.002 0.000 0.273 523 Q C -1.662 174.331 176.000 -0.013 0.000 1.053 523 Q CA -0.689 55.092 55.803 -0.036 0.000 0.817 523 Q CB 2.564 31.276 28.738 -0.043 0.000 1.326 523 Q HN 0.669 nan 8.270 nan 0.000 0.423 524 Y N -1.895 118.403 120.300 -0.003 0.000 2.655 524 Y HA 0.871 5.422 4.550 0.002 0.000 0.336 524 Y C -1.507 174.398 175.900 0.009 0.000 1.154 524 Y CA -1.175 56.890 58.100 -0.058 0.000 1.055 524 Y CB 1.062 39.461 38.460 -0.102 0.000 1.295 524 Y HN 0.306 nan 8.280 nan 0.000 0.465 525 V N 2.534 122.624 119.914 0.293 0.000 3.007 525 V HA 0.797 4.918 4.120 0.002 0.000 0.311 525 V C -0.724 175.569 176.094 0.331 0.000 1.120 525 V CA -0.850 61.596 62.300 0.244 0.000 0.980 525 V CB 1.752 33.671 31.823 0.160 0.000 1.033 525 V HN 1.093 nan 8.190 nan 0.000 0.429 526 L N 0.666 122.091 121.223 0.337 0.000 2.622 526 L HA 1.087 5.428 4.340 0.002 0.000 0.258 526 L C -0.875 176.145 176.870 0.250 0.000 0.996 526 L CA -0.726 54.273 54.840 0.265 0.000 0.858 526 L CB 1.928 44.104 42.059 0.195 0.000 1.449 526 L HN 0.878 nan 8.230 nan 0.000 0.411 527 A N 0.582 123.459 122.820 0.095 0.000 2.386 527 A HA 0.917 5.238 4.320 0.002 0.000 0.308 527 A C -0.685 176.871 177.584 -0.046 0.000 1.128 527 A CA -0.494 51.474 52.037 -0.115 0.000 0.789 527 A CB 2.112 20.788 19.000 -0.541 0.000 1.325 527 A HN 0.833 nan 8.150 nan 0.000 0.437 528 T N -0.430 114.089 114.554 -0.058 0.000 2.933 528 T HA 0.524 4.875 4.350 0.002 0.000 0.305 528 T C -2.145 172.518 174.700 -0.062 0.000 1.092 528 T CA -0.179 61.908 62.100 -0.021 0.000 1.008 528 T CB 0.928 69.824 68.868 0.046 0.000 1.102 528 T HN 0.745 nan 8.240 nan 0.000 0.469 529 Y N 3.519 123.704 120.300 -0.192 0.000 2.356 529 Y HA 0.604 5.154 4.550 0.001 0.000 0.334 529 Y C -0.777 175.005 175.900 -0.197 0.000 0.958 529 Y CA -1.018 56.934 58.100 -0.248 0.000 1.196 529 Y CB 1.132 39.431 38.460 -0.269 0.000 1.137 529 Y HN 0.627 nan 8.280 nan 0.000 0.485 530 D N 3.263 123.489 120.400 -0.290 0.000 2.425 530 D HA 0.203 4.844 4.640 0.002 0.000 0.240 530 D C 0.705 176.851 176.300 -0.257 0.000 1.080 530 D CA -0.173 53.730 54.000 -0.162 0.000 0.836 530 D CB 1.559 42.308 40.800 -0.085 0.000 1.125 530 D HN 0.661 nan 8.370 nan 0.000 0.525 531 T N -0.671 113.829 114.554 -0.090 0.000 3.055 531 T HA -0.062 4.289 4.350 0.002 0.000 0.265 531 T C 1.676 176.410 174.700 0.057 0.000 1.111 531 T CA 0.346 62.462 62.100 0.027 0.000 1.118 531 T CB 0.015 68.994 68.868 0.185 0.000 0.909 531 T HN 0.168 nan 8.240 nan 0.000 0.501 532 S N 1.064 116.772 115.700 0.014 0.000 2.447 532 S HA 0.062 4.533 4.470 0.002 0.000 0.233 532 S C 1.014 175.627 174.600 0.022 0.000 1.006 532 S CA 0.400 58.611 58.200 0.018 0.000 0.957 532 S CB -0.169 63.033 63.200 0.004 0.000 0.773 532 S HN 0.374 nan 8.310 nan 0.000 0.507 533 R N 2.243 122.751 120.500 0.014 0.000 2.288 533 R HA 0.168 4.509 4.340 0.002 0.000 0.330 533 R C -0.585 175.758 176.300 0.073 0.000 1.069 533 R CA -0.111 56.014 56.100 0.042 0.000 0.941 533 R CB 0.156 30.484 30.300 0.047 0.000 0.998 533 R HN 0.036 nan 8.270 nan 0.000 0.452 534 V N 5.413 125.360 119.914 0.054 0.000 1.973 534 V HA 0.017 4.138 4.120 0.002 0.000 0.255 534 V C 1.316 177.438 176.094 0.047 0.000 1.605 534 V CA 0.526 62.850 62.300 0.041 0.000 1.542 534 V CB -0.970 30.859 31.823 0.010 0.000 1.504 534 V HN 0.809 nan 8.190 nan 0.000 0.505 535 E N 0.114 120.371 120.200 0.096 0.000 2.410 535 E HA -0.018 4.333 4.350 0.002 0.000 0.188 535 E C -0.185 176.498 176.600 0.138 0.000 0.980 535 E CA -0.551 55.912 56.400 0.106 0.000 1.513 535 E CB 0.155 29.954 29.700 0.165 0.000 2.654 535 E HN 0.487 nan 8.360 nan 0.000 1.016 536 H N 1.127 120.131 119.070 -0.109 0.000 3.379 536 H HA 0.114 4.672 4.556 0.003 0.000 0.298 536 H C -0.531 174.608 175.328 -0.316 0.000 0.834 536 H CA 0.787 56.680 56.048 -0.259 0.000 0.911 536 H CB -0.918 28.744 29.762 -0.166 0.000 1.500 536 H HN 0.684 nan 8.280 nan 0.000 0.324 537 A N 1.705 124.187 122.820 -0.564 0.000 2.586 537 A HA 0.718 5.039 4.320 0.002 0.000 0.290 537 A C -0.670 176.497 177.584 -0.695 0.000 1.086 537 A CA -0.335 51.343 52.037 -0.599 0.000 0.665 537 A CB 1.076 19.526 19.000 -0.916 0.000 1.279 537 A HN 1.199 nan 8.150 nan 0.000 0.423 538 V N -0.831 118.750 119.914 -0.555 0.000 2.435 538 V HA 0.840 4.961 4.120 0.002 0.000 0.290 538 V C -0.623 175.175 176.094 -0.493 0.000 1.030 538 V CA -0.655 61.331 62.300 -0.524 0.000 0.881 538 V CB 1.080 32.503 31.823 -0.667 0.000 0.983 538 V HN 0.908 nan 8.190 nan 0.000 0.445 539 V N 5.862 125.539 119.914 -0.394 0.000 2.417 539 V HA 0.454 4.575 4.120 0.002 0.000 0.291 539 V C -0.593 175.335 176.094 -0.277 0.000 1.024 539 V CA -0.479 61.651 62.300 -0.284 0.000 0.861 539 V CB 1.142 32.863 31.823 -0.170 0.000 0.985 539 V HN 0.866 nan 8.190 nan 0.000 0.436 540 Y N 3.749 124.000 120.300 -0.082 0.000 2.301 540 Y HA 0.498 5.049 4.550 0.002 0.000 0.325 540 Y C -0.366 175.360 175.900 -0.290 0.000 1.203 540 Y CA -0.108 57.970 58.100 -0.037 0.000 1.255 540 Y CB 1.015 39.520 38.460 0.075 0.000 1.232 540 Y HN 0.524 nan 8.280 nan 0.000 0.501 541 Y N 1.138 121.515 120.300 0.128 0.000 2.326 541 Y HA 0.506 5.057 4.550 0.002 0.000 0.329 541 Y C -0.896 174.916 175.900 -0.147 0.000 0.973 541 Y CA -1.041 57.048 58.100 -0.018 0.000 1.162 541 Y CB 1.444 39.924 38.460 0.034 0.000 1.147 541 Y HN 0.198 nan 8.280 nan 0.000 0.456 542 V N 4.971 124.642 119.914 -0.406 0.000 2.347 542 V HA 0.257 4.378 4.120 0.002 0.000 0.280 542 V C -0.854 174.957 176.094 -0.472 0.000 1.021 542 V CA -1.057 60.902 62.300 -0.568 0.000 0.847 542 V CB 0.861 31.997 31.823 -1.146 0.000 0.990 542 V HN 0.624 nan 8.190 nan 0.000 0.444 543 Y N 3.824 123.751 120.300 -0.622 0.000 2.420 543 Y HA 0.721 5.273 4.550 0.002 0.000 0.334 543 Y C 0.228 175.890 175.900 -0.397 0.000 1.094 543 Y CA -0.091 57.649 58.100 -0.600 0.000 1.126 543 Y CB 1.971 39.756 38.460 -1.124 0.000 1.217 543 Y HN 0.649 nan 8.280 nan 0.000 0.462 544 S N 5.311 120.312 115.700 -1.165 0.000 2.541 544 S HA 0.438 4.909 4.470 0.002 0.000 0.271 544 S C -2.484 171.448 174.600 -1.114 0.000 1.133 544 S CA -1.586 56.164 58.200 -0.749 0.000 0.876 544 S CB 1.859 64.848 63.200 -0.352 0.000 1.105 544 S HN 0.495 nan 8.310 nan 0.000 0.470 545 P HA -0.125 nan 4.420 nan 0.000 0.216 545 P C 1.348 178.548 177.300 -0.167 0.000 1.150 545 P CA 1.888 64.886 63.100 -0.169 0.000 0.843 545 P CB 0.061 31.794 31.700 0.055 0.000 0.787 546 S N -2.711 112.888 115.700 -0.169 0.000 2.441 546 S HA 0.163 4.634 4.470 0.002 0.000 0.224 546 S C 0.986 175.523 174.600 -0.105 0.000 1.043 546 S CA -0.003 58.142 58.200 -0.092 0.000 0.948 546 S CB -0.041 63.130 63.200 -0.049 0.000 0.810 546 S HN -0.033 nan 8.310 nan 0.000 0.504 547 R N 0.018 120.420 120.500 -0.162 0.000 2.837 547 R HA 0.787 5.128 4.340 0.002 0.000 0.271 547 R C -1.358 174.849 176.300 -0.154 0.000 0.993 547 R CA -0.456 55.586 56.100 -0.098 0.000 0.931 547 R CB 2.212 32.496 30.300 -0.027 0.000 1.206 547 R HN 0.165 nan 8.270 nan 0.000 0.474 548 S N 0.740 116.422 115.700 -0.030 0.000 2.579 548 S HA 0.725 5.196 4.470 0.002 0.000 0.272 548 S C -1.551 173.133 174.600 0.139 0.000 1.141 548 S CA -0.788 57.397 58.200 -0.026 0.000 0.843 548 S CB 1.572 64.781 63.200 0.015 0.000 1.122 548 S HN 0.532 nan 8.310 nan 0.000 0.468 549 F N -0.716 119.248 119.950 0.024 0.000 2.711 549 F HA 0.896 5.424 4.527 0.002 0.000 0.313 549 F C -0.704 175.108 175.800 0.020 0.000 1.141 549 F CA -0.923 57.093 58.000 0.026 0.000 0.941 549 F CB 0.967 39.966 39.000 -0.001 0.000 1.349 549 F HN 0.573 nan 8.300 nan 0.000 0.464 550 S N 0.346 116.177 115.700 0.217 0.000 2.599 550 S HA 0.745 5.217 4.470 0.002 0.000 0.287 550 S C -2.078 172.687 174.600 0.274 0.000 1.105 550 S CA -0.698 57.474 58.200 -0.046 0.000 0.899 550 S CB 2.152 65.087 63.200 -0.442 0.000 1.100 550 S HN 1.057 nan 8.310 nan 0.000 0.482 551 Y N 0.994 121.347 120.300 0.089 0.000 2.406 551 Y HA 0.638 5.189 4.550 0.002 0.000 0.340 551 Y C -1.742 174.294 175.900 0.226 0.000 0.975 551 Y CA -1.599 56.622 58.100 0.202 0.000 1.056 551 Y CB 1.422 40.030 38.460 0.247 0.000 1.210 551 Y HN 0.803 nan 8.280 nan 0.000 0.448 552 F N 6.969 126.590 119.950 -0.549 0.000 2.424 552 F HA 0.255 4.783 4.527 0.002 0.000 0.356 552 F C -0.939 174.638 175.800 -0.371 0.000 1.110 552 F CA -0.500 57.284 58.000 -0.361 0.000 1.161 552 F CB 0.241 39.048 39.000 -0.323 0.000 1.115 552 F HN 0.545 nan 8.300 nan 0.000 0.507 553 Y N 9.927 130.073 120.300 -0.256 0.000 2.556 553 Y HA 0.247 4.798 4.550 0.001 0.000 0.352 553 Y C -1.474 174.417 175.900 -0.014 0.000 1.006 553 Y CA -2.455 55.726 58.100 0.135 0.000 1.277 553 Y CB 0.394 38.980 38.460 0.211 0.000 1.136 553 Y HN 0.484 nan 8.280 nan 0.000 0.523 554 P HA -0.288 nan 4.420 nan 0.000 0.211 554 P C 0.930 178.138 177.300 -0.154 0.000 1.181 554 P CA 1.616 64.620 63.100 -0.161 0.000 0.929 554 P CB 0.018 31.457 31.700 -0.436 0.000 0.789 555 F N 0.375 120.227 119.950 -0.163 0.000 1.977 555 F HA -0.176 4.351 4.527 0.001 0.000 0.259 555 F C 1.592 177.474 175.800 0.136 0.000 1.330 555 F CA 1.781 59.796 58.000 0.025 0.000 1.193 555 F CB -2.123 36.919 39.000 0.069 0.000 1.564 555 F HN -0.075 nan 8.300 nan 0.000 0.541 556 R N -0.627 120.150 120.500 0.461 0.000 3.127 556 R HA -0.187 4.154 4.340 0.002 0.000 0.247 556 R C 0.019 176.360 176.300 0.068 0.000 0.896 556 R CA 0.624 56.710 56.100 -0.025 0.000 0.624 556 R CB -3.132 26.980 30.300 -0.314 0.000 1.154 556 R HN 0.677 nan 8.270 nan 0.000 0.474 557 L N 0.651 121.968 121.223 0.157 0.000 2.201 557 L HA 0.237 4.578 4.340 0.002 0.000 0.212 557 L C -0.888 176.052 176.870 0.117 0.000 1.105 557 L CA 1.202 56.114 54.840 0.120 0.000 0.775 557 L CB -0.847 41.282 42.059 0.116 0.000 0.913 557 L HN 0.737 nan 8.230 nan 0.000 0.440 558 P HA 0.013 nan 4.420 nan 0.000 0.260 558 P C 0.512 177.934 177.300 0.203 0.000 1.185 558 P CA 1.097 64.283 63.100 0.145 0.000 0.763 558 P CB 0.679 32.474 31.700 0.157 0.000 0.776 559 I N 1.435 122.050 120.570 0.075 0.000 4.323 559 I HA 0.192 4.363 4.170 0.002 0.000 0.328 559 I C 1.644 177.754 176.117 -0.013 0.000 1.310 559 I CA 0.720 61.959 61.300 -0.102 0.000 1.186 559 I CB -1.146 36.658 38.000 -0.326 0.000 1.130 559 I HN 0.362 nan 8.210 nan 0.000 0.411 560 K N 1.521 121.940 120.400 0.032 0.000 2.715 560 K HA 0.626 4.947 4.320 0.002 0.000 0.248 560 K C 0.483 177.123 176.600 0.067 0.000 1.276 560 K CA 0.330 56.639 56.287 0.037 0.000 1.209 560 K CB -1.205 31.314 32.500 0.031 0.000 1.509 560 K HN 2.043 nan 8.250 nan 0.000 0.261 561 G N -0.761 108.098 108.800 0.098 0.000 2.556 561 G HA2 0.443 4.404 3.960 0.002 0.000 0.294 561 G HA3 0.443 4.404 3.960 0.002 0.000 0.294 561 G C -1.592 173.364 174.900 0.092 0.000 1.516 561 G CA -0.392 44.759 45.100 0.085 0.000 0.824 561 G HN 0.425 nan 8.290 nan 0.000 0.535 562 V N 2.556 122.485 119.914 0.024 0.000 2.394 562 V HA 0.526 4.647 4.120 0.002 0.000 0.282 562 V C -1.804 174.216 176.094 -0.123 0.000 1.031 562 V CA -1.568 60.725 62.300 -0.011 0.000 0.881 562 V CB 1.695 33.511 31.823 -0.011 0.000 0.982 562 V HN 0.645 nan 8.190 nan 0.000 0.451 563 P HA 0.268 nan 4.420 nan 0.000 0.276 563 P C 0.310 177.464 177.300 -0.244 0.000 1.243 563 P CA 0.070 62.929 63.100 -0.401 0.000 0.768 563 P CB 1.124 32.384 31.700 -0.733 0.000 0.856 564 I N -0.211 120.219 120.570 -0.233 0.000 4.240 564 I HA 0.476 4.648 4.170 0.002 0.000 0.331 564 I C 0.012 176.038 176.117 -0.152 0.000 1.381 564 I CA -0.114 61.078 61.300 -0.180 0.000 1.136 564 I CB 0.648 38.520 38.000 -0.214 0.000 1.137 564 I HN 0.228 nan 8.210 nan 0.000 0.411 565 E N 1.663 121.768 120.200 -0.157 0.000 2.481 565 E HA 0.431 4.782 4.350 0.002 0.000 0.301 565 E C -2.244 174.309 176.600 -0.079 0.000 0.948 565 E CA -0.670 55.672 56.400 -0.097 0.000 0.804 565 E CB 2.452 32.109 29.700 -0.071 0.000 1.265 565 E HN 0.203 nan 8.360 nan 0.000 0.406 566 L N 4.064 125.262 121.223 -0.042 0.000 2.415 566 L HA 0.451 4.792 4.340 0.002 0.000 0.268 566 L C -1.180 175.731 176.870 0.068 0.000 0.984 566 L CA -0.051 54.785 54.840 -0.007 0.000 0.853 566 L CB 1.524 43.552 42.059 -0.053 0.000 1.215 566 L HN 0.658 nan 8.230 nan 0.000 0.419 567 Q N 2.835 122.730 119.800 0.158 0.000 2.301 567 Q HA 0.871 5.212 4.340 0.002 0.000 0.267 567 Q C -1.835 174.360 176.000 0.324 0.000 1.035 567 Q CA -0.769 55.167 55.803 0.222 0.000 0.856 567 Q CB 2.415 31.285 28.738 0.221 0.000 1.337 567 Q HN 0.549 nan 8.270 nan 0.000 0.450 568 V N 2.389 122.499 119.914 0.326 0.000 2.891 568 V HA 0.323 4.444 4.120 0.002 0.000 0.304 568 V C -1.606 174.718 176.094 0.383 0.000 1.171 568 V CA -0.681 61.845 62.300 0.377 0.000 0.943 568 V CB 2.244 34.273 31.823 0.345 0.000 1.037 568 V HN 0.914 nan 8.190 nan 0.000 0.427 569 E N 3.592 124.043 120.200 0.419 0.000 2.256 569 E HA 0.770 5.122 4.350 0.002 0.000 0.268 569 E C -1.509 175.354 176.600 0.438 0.000 0.877 569 E CA -0.591 56.066 56.400 0.429 0.000 0.757 569 E CB 2.050 32.037 29.700 0.479 0.000 1.183 569 E HN 0.530 nan 8.360 nan 0.000 0.418 570 c N 2.082 120.929 118.600 0.413 0.000 3.080 570 c HA 0.879 5.450 4.570 0.002 0.000 0.307 570 c C -1.177 173.199 174.090 0.475 0.000 1.311 570 c CA -0.777 55.756 56.329 0.340 0.000 1.533 570 c CB 0.637 43.233 42.510 0.143 0.000 1.970 570 c HN 0.887 nan 8.230 nan 0.000 0.467 571 F N -1.223 118.858 119.950 0.218 0.000 2.725 571 F HA 0.593 5.121 4.527 0.002 0.000 0.309 571 F C -0.317 175.648 175.800 0.274 0.000 1.132 571 F CA -0.733 57.397 58.000 0.217 0.000 0.957 571 F CB 0.534 39.658 39.000 0.206 0.000 1.286 571 F HN 0.596 nan 8.300 nan 0.000 0.440 572 T N -0.930 113.803 114.554 0.297 0.000 2.856 572 T HA 0.522 4.873 4.350 0.002 0.000 0.292 572 T C -1.423 173.561 174.700 0.473 0.000 0.980 572 T CA -0.145 62.112 62.100 0.262 0.000 1.091 572 T CB 1.247 70.227 68.868 0.185 0.000 0.936 572 T HN 0.907 nan 8.240 nan 0.000 0.503 573 W N 3.725 125.178 121.300 0.253 0.000 3.405 573 W HA 0.404 5.066 4.660 0.003 0.000 0.329 573 W C -0.953 175.707 176.519 0.235 0.000 1.142 573 W CA -0.411 57.076 57.345 0.237 0.000 1.235 573 W CB 1.181 30.749 29.460 0.180 0.000 1.341 573 W HN 0.939 nan 8.180 nan 0.000 0.481 574 D N 4.592 124.855 120.400 -0.229 0.000 2.735 574 D HA -0.279 4.362 4.640 0.002 0.000 0.235 574 D C 0.573 176.905 176.300 0.053 0.000 1.175 574 D CA 2.272 56.148 54.000 -0.206 0.000 0.683 574 D CB -0.764 39.808 40.800 -0.380 0.000 1.008 574 D HN 0.832 nan 8.370 nan 0.000 0.416 575 Q N -2.190 117.636 119.800 0.042 0.000 2.481 575 Q HA -0.273 4.069 4.340 0.002 0.000 0.258 575 Q C -0.276 175.749 176.000 0.041 0.000 0.961 575 Q CA 1.667 57.491 55.803 0.035 0.000 1.121 575 Q CB -0.657 28.080 28.738 -0.002 0.000 1.503 575 Q HN 0.608 nan 8.270 nan 0.000 0.544 576 K N 0.205 120.677 120.400 0.119 0.000 2.443 576 K HA 0.552 4.873 4.320 0.002 0.000 0.251 576 K C -1.115 175.484 176.600 -0.001 0.000 0.972 576 K CA -1.011 55.264 56.287 -0.021 0.000 0.833 576 K CB 1.804 34.219 32.500 -0.143 0.000 1.317 576 K HN -0.027 nan 8.250 nan 0.000 0.441 577 L N 2.977 124.090 121.223 -0.184 0.000 2.264 577 L HA 0.369 4.710 4.340 0.002 0.000 0.287 577 L C -1.552 175.095 176.870 -0.372 0.000 1.039 577 L CA -0.298 54.446 54.840 -0.160 0.000 0.829 577 L CB -0.010 41.993 42.059 -0.093 0.000 1.211 577 L HN 0.626 nan 8.230 nan 0.000 0.427 578 W N 4.997 125.992 121.300 -0.508 0.000 2.351 578 W HA 0.461 5.121 4.660 0.001 0.000 0.311 578 W C -0.088 176.071 176.519 -0.601 0.000 1.168 578 W CA -0.164 56.799 57.345 -0.637 0.000 1.200 578 W CB 1.391 30.320 29.460 -0.885 0.000 1.221 578 W HN 0.451 nan 8.180 nan 0.000 0.519 579 c N 3.113 121.603 118.600 -0.183 0.000 2.634 579 c HA 0.740 5.311 4.570 0.002 0.000 0.313 579 c C -0.187 173.963 174.090 0.100 0.000 1.198 579 c CA -1.167 55.134 56.329 -0.047 0.000 1.605 579 c CB 1.794 44.124 42.510 -0.300 0.000 2.196 579 c HN 0.683 nan 8.230 nan 0.000 0.486 580 R N 2.526 123.128 120.500 0.171 0.000 2.561 580 R HA 0.625 4.966 4.340 0.002 0.000 0.297 580 R C -0.604 175.668 176.300 -0.048 0.000 0.969 580 R CA -0.163 55.904 56.100 -0.054 0.000 0.879 580 R CB 0.805 31.016 30.300 -0.149 0.000 1.178 580 R HN 1.032 nan 8.270 nan 0.000 0.445 581 H N 1.823 120.764 119.070 -0.215 0.000 2.710 581 H HA 0.510 5.067 4.556 0.001 0.000 0.361 581 H C -1.354 173.647 175.328 -0.546 0.000 1.175 581 H CA -0.959 54.992 56.048 -0.162 0.000 1.206 581 H CB 1.592 31.323 29.762 -0.051 0.000 1.750 581 H HN 0.429 nan 8.280 nan 0.000 0.553 582 F N 0.703 120.761 119.950 0.181 0.000 2.659 582 F HA 0.270 4.798 4.527 0.001 0.000 0.342 582 F C -0.479 175.391 175.800 0.115 0.000 1.168 582 F CA -0.811 57.249 58.000 0.100 0.000 1.003 582 F CB 1.494 40.514 39.000 0.032 0.000 1.267 582 F HN 0.553 nan 8.300 nan 0.000 0.463 583 C N 5.043 124.497 119.300 0.257 0.000 2.281 583 C HA 0.796 5.257 4.460 0.002 0.000 0.323 583 C C -0.296 174.710 174.990 0.026 0.000 1.270 583 C CA -0.522 58.543 59.018 0.078 0.000 1.559 583 C CB -0.267 27.466 27.740 -0.011 0.000 2.239 583 C HN 0.595 nan 8.230 nan 0.000 0.488 584 V N 8.402 128.293 119.914 -0.039 0.000 2.385 584 V HA 0.376 4.497 4.120 0.002 0.000 0.269 584 V C 0.141 176.139 176.094 -0.159 0.000 1.043 584 V CA -0.026 62.235 62.300 -0.065 0.000 0.906 584 V CB 0.890 32.668 31.823 -0.074 0.000 0.995 584 V HN 0.733 nan 8.190 nan 0.000 0.467 585 L N 4.230 125.384 121.223 -0.115 0.000 2.334 585 L HA 0.898 5.239 4.340 0.002 0.000 0.273 585 L C 0.165 176.987 176.870 -0.081 0.000 1.013 585 L CA -0.578 54.184 54.840 -0.129 0.000 0.816 585 L CB 1.903 43.918 42.059 -0.073 0.000 1.278 585 L HN 0.678 nan 8.230 nan 0.000 0.431 586 A N 1.622 124.394 122.820 -0.079 0.000 2.330 586 A HA 0.554 4.875 4.320 0.002 0.000 0.313 586 A C -1.030 176.574 177.584 0.033 0.000 1.124 586 A CA -0.737 51.303 52.037 0.004 0.000 0.774 586 A CB 0.786 19.756 19.000 -0.050 0.000 1.198 586 A HN 0.732 nan 8.150 nan 0.000 0.465 587 D N 1.623 122.061 120.400 0.063 0.000 2.312 587 D HA 0.171 4.813 4.640 0.002 0.000 0.248 587 D C -0.249 176.078 176.300 0.046 0.000 1.086 587 D CA -0.394 53.636 54.000 0.050 0.000 0.948 587 D CB 1.040 41.870 40.800 0.050 0.000 1.162 587 D HN 0.150 nan 8.370 nan 0.000 0.446 588 S N 0.515 116.237 115.700 0.036 0.000 3.944 588 S HA -0.010 4.461 4.470 0.002 0.000 0.215 588 S C 0.751 175.367 174.600 0.027 0.000 1.220 588 S CA -0.010 58.208 58.200 0.030 0.000 0.950 588 S CB -0.563 62.651 63.200 0.024 0.000 1.615 588 S HN 0.631 nan 8.310 nan 0.000 0.466 589 E N 1.030 121.249 120.200 0.032 0.000 2.712 589 E HA 0.112 4.463 4.350 0.002 0.000 0.221 589 E C 0.439 177.053 176.600 0.023 0.000 0.943 589 E CA 0.154 56.569 56.400 0.025 0.000 1.259 589 E CB 0.248 29.963 29.700 0.025 0.000 1.167 589 E HN 0.367 nan 8.360 nan 0.000 0.569 590 S N -0.407 115.312 115.700 0.032 0.000 3.445 590 S HA -0.188 4.283 4.470 0.002 0.000 0.319 590 S C 0.059 174.671 174.600 0.020 0.000 1.209 590 S CA 1.221 59.439 58.200 0.030 0.000 0.934 590 S CB -1.445 61.767 63.200 0.019 0.000 0.999 590 S HN 0.695 nan 8.310 nan 0.000 0.582 591 G N -0.753 108.059 108.800 0.020 0.000 3.716 591 G HA2 0.533 4.494 3.960 0.002 0.000 0.243 591 G HA3 0.533 4.494 3.960 0.002 0.000 0.243 591 G C -0.192 174.689 174.900 -0.031 0.000 3.921 591 G CA 0.260 45.344 45.100 -0.026 0.000 0.492 591 G HN 1.450 nan 8.290 nan 0.000 0.256 592 G N 0.904 109.707 108.800 0.005 0.000 1.984 592 G HA2 0.508 4.469 3.960 0.002 0.000 0.313 592 G HA3 0.508 4.469 3.960 0.002 0.000 0.313 592 G C -1.156 173.883 174.900 0.232 0.000 1.632 592 G CA -0.777 44.349 45.100 0.043 0.000 0.963 592 G HN 0.528 nan 8.290 nan 0.000 0.595 593 H N 2.054 121.127 119.070 0.005 0.000 2.551 593 H HA 0.540 5.097 4.556 0.001 0.000 0.321 593 H C -0.584 174.754 175.328 0.017 0.000 1.028 593 H CA -0.683 55.370 56.048 0.008 0.000 1.215 593 H CB 2.798 32.564 29.762 0.006 0.000 1.414 593 H HN 0.452 nan 8.280 nan 0.000 0.480 594 I N 2.975 123.624 120.570 0.131 0.000 2.433 594 I HA 0.218 4.389 4.170 0.002 0.000 0.292 594 I C -0.505 175.667 176.117 0.091 0.000 1.001 594 I CA -0.356 61.004 61.300 0.099 0.000 1.119 594 I CB 1.328 39.380 38.000 0.086 0.000 1.289 594 I HN 0.494 nan 8.210 nan 0.000 0.438 595 T N 5.907 120.522 114.554 0.101 0.000 2.749 595 T HA 0.267 4.618 4.350 0.002 0.000 0.287 595 T C -0.566 174.212 174.700 0.130 0.000 0.970 595 T CA -0.165 62.005 62.100 0.116 0.000 0.980 595 T CB 0.076 69.019 68.868 0.124 0.000 0.924 595 T HN 0.410 nan 8.240 nan 0.000 0.456 596 H N 2.140 121.242 119.070 0.054 0.000 2.467 596 H HA 0.586 5.143 4.556 0.001 0.000 0.326 596 H C -0.946 174.374 175.328 -0.014 0.000 1.094 596 H CA -0.267 55.805 56.048 0.039 0.000 1.253 596 H CB 1.464 31.269 29.762 0.072 0.000 1.439 596 H HN 0.594 nan 8.280 nan 0.000 0.479 597 S N 3.193 118.597 115.700 -0.494 0.000 2.536 597 S HA 0.752 5.223 4.470 0.002 0.000 0.287 597 S C -0.772 173.367 174.600 -0.767 0.000 1.101 597 S CA -0.076 57.758 58.200 -0.609 0.000 0.950 597 S CB 1.405 64.279 63.200 -0.544 0.000 1.056 597 S HN 0.994 nan 8.310 nan 0.000 0.481 598 G N 2.476 110.676 108.800 -1.000 0.000 2.704 598 G HA2 0.626 4.587 3.960 0.002 0.000 0.293 598 G HA3 0.626 4.587 3.960 0.002 0.000 0.293 598 G C -1.745 172.894 174.900 -0.435 0.000 1.421 598 G CA -0.609 44.157 45.100 -0.557 0.000 0.870 598 G HN 0.758 nan 8.290 nan 0.000 0.492 599 M N 1.358 120.941 119.600 -0.027 0.000 2.457 599 M HA 0.771 5.252 4.480 0.002 0.000 0.300 599 M C -1.744 174.743 176.300 0.313 0.000 1.141 599 M CA -0.999 54.356 55.300 0.091 0.000 0.901 599 M CB 2.403 35.005 32.600 0.004 0.000 1.687 599 M HN 0.639 nan 8.290 nan 0.000 0.449 600 V N 2.813 122.834 119.914 0.178 0.000 2.932 600 V HA 0.857 4.978 4.120 0.002 0.000 0.307 600 V C -0.793 174.845 176.094 -0.761 0.000 1.147 600 V CA -0.246 61.920 62.300 -0.223 0.000 0.951 600 V CB 2.374 34.127 31.823 -0.118 0.000 1.031 600 V HN 0.956 nan 8.190 nan 0.000 0.426 601 G N 5.758 113.627 108.800 -1.551 0.000 2.547 601 G HA2 0.535 4.496 3.960 0.002 0.000 0.327 601 G HA3 0.535 4.496 3.960 0.002 0.000 0.327 601 G C -0.448 173.684 174.900 -1.281 0.000 1.118 601 G CA -0.622 43.129 45.100 -2.248 0.000 1.022 601 G HN 0.673 nan 8.290 nan 0.000 0.464 602 M N 2.389 121.413 119.600 -0.961 0.000 2.184 602 M HA 0.419 4.900 4.480 0.002 0.000 0.351 602 M C 0.755 176.728 176.300 -0.545 0.000 1.395 602 M CA 0.116 54.966 55.300 -0.750 0.000 1.117 602 M CB 1.321 33.597 32.600 -0.539 0.000 1.708 602 M HN 0.461 nan 8.290 nan 0.000 0.468 603 G N 1.657 110.165 108.800 -0.487 0.000 2.563 603 G HA2 0.580 4.541 3.960 0.002 0.000 0.302 603 G HA3 0.580 4.541 3.960 0.002 0.000 0.302 603 G C -1.710 172.995 174.900 -0.324 0.000 1.301 603 G CA -0.612 44.284 45.100 -0.340 0.000 0.965 603 G HN 0.538 nan 8.290 nan 0.000 0.480 604 V N 1.859 121.611 119.914 -0.270 0.000 2.348 604 V HA 0.627 4.749 4.120 0.002 0.000 0.270 604 V C 0.298 176.293 176.094 -0.166 0.000 1.037 604 V CA -0.347 61.800 62.300 -0.254 0.000 0.872 604 V CB 0.661 32.336 31.823 -0.248 0.000 1.002 604 V HN 1.006 nan 8.190 nan 0.000 0.464 605 S N 5.981 121.594 115.700 -0.145 0.000 2.509 605 S HA 0.472 4.943 4.470 0.002 0.000 0.297 605 S C -0.251 174.301 174.600 -0.080 0.000 1.118 605 S CA -0.746 57.395 58.200 -0.099 0.000 1.074 605 S CB 1.191 64.341 63.200 -0.085 0.000 1.038 605 S HN 0.859 nan 8.310 nan 0.000 0.498 606 c N 3.603 122.166 118.600 -0.062 0.000 2.289 606 c HA 0.685 5.256 4.570 0.002 0.000 0.340 606 c C 0.776 174.841 174.090 -0.041 0.000 1.152 606 c CA -0.488 55.811 56.329 -0.050 0.000 1.650 606 c CB -1.865 40.621 42.510 -0.041 0.000 2.203 606 c HN 0.952 nan 8.230 nan 0.000 0.511 607 T N 0.000 114.530 114.554 -0.041 0.000 3.816 607 T HA 0.000 4.351 4.350 0.002 0.000 0.228 607 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 607 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 607 T HN 0.000 nan 8.240 nan 0.000 0.658