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 3hvl_1_B DATA FIRST_RESID 140 DATA SEQUENCE VQGLTEEQRM MIRELMDAQM KTFDTTFSHF KNFRLPGVLX XXXXXXXXXX DATA SEQUENCE XXSREEAAKW SQVRKDLCSL KVSLQLRGED GSVWNYKPPA DSGGKEIFSL DATA SEQUENCE LPHMADMSTY MFKGIISFAK VISYFRDLPI EDQISLLKGA AFELCQLRFN DATA SEQUENCE TVFNAETGTW ECGRLSYCLE XXXXXXXQLL LEPMLKFHYM LKKLQLHEEE DATA SEQUENCE YVLMQAISLF SPDRPGVLQH RVVDQLQEQF AITLKSYIEC NRPQPAHRFL DATA SEQUENCE FLKIMAMLTE LRSINAQHTQ RLLRIQDIHP FATPLMQELF GIXXXXXXXX DATA SEQUENCE XXXXSLTERH KILHRLLQEG S 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 140 V HA 0.000 nan 4.120 nan 0.000 0.244 140 V C 0.000 176.072 176.094 -0.037 0.000 1.182 140 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 140 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 141 Q N 2.268 122.039 119.800 -0.048 0.000 2.344 141 Q HA -0.255 4.086 4.340 0.001 0.000 0.241 141 Q C 1.238 177.228 176.000 -0.016 0.000 0.966 141 Q CA 1.533 57.321 55.803 -0.025 0.000 1.143 141 Q CB -1.434 27.308 28.738 0.008 0.000 1.684 141 Q HN 1.274 nan 8.270 nan 0.000 0.552 142 G N 0.498 109.279 108.800 -0.031 0.000 3.022 142 G HA2 0.218 4.178 3.960 0.001 0.000 0.246 142 G HA3 0.218 4.178 3.960 0.001 0.000 0.246 142 G C -0.121 174.768 174.900 -0.018 0.000 0.859 142 G CA 0.102 45.188 45.100 -0.024 0.000 1.941 142 G HN 0.327 nan 8.290 nan 0.000 0.589 143 L N -0.161 121.062 121.223 -0.001 0.000 2.334 143 L HA 0.412 4.752 4.340 0.001 0.000 0.275 143 L C 1.088 177.963 176.870 0.009 0.000 1.036 143 L CA -0.873 53.974 54.840 0.011 0.000 0.807 143 L CB 1.718 43.804 42.059 0.046 0.000 1.231 143 L HN 0.113 nan 8.230 nan 0.000 0.438 144 T N -0.380 114.175 114.554 0.002 0.000 2.795 144 T HA -0.050 4.300 4.350 0.001 0.000 0.314 144 T C 1.057 175.762 174.700 0.010 0.000 1.069 144 T CA 0.075 62.175 62.100 -0.001 0.000 1.071 144 T CB 0.769 69.630 68.868 -0.012 0.000 0.988 144 T HN 0.743 nan 8.240 nan 0.000 0.543 145 E N 0.433 120.638 120.200 0.008 0.000 2.204 145 E HA -0.066 4.285 4.350 0.001 0.000 0.194 145 E C 2.013 178.625 176.600 0.021 0.000 0.989 145 E CA 1.094 57.504 56.400 0.016 0.000 0.824 145 E CB 0.040 29.747 29.700 0.012 0.000 0.756 145 E HN 0.720 nan 8.360 nan 0.000 0.477 146 E N -0.137 120.070 120.200 0.012 0.000 2.152 146 E HA -0.190 4.160 4.350 0.001 0.000 0.192 146 E C 1.851 178.462 176.600 0.017 0.000 0.983 146 E CA 0.752 57.160 56.400 0.013 0.000 0.818 146 E CB 0.135 29.831 29.700 -0.008 0.000 0.758 146 E HN 0.372 nan 8.360 nan 0.000 0.467 147 Q N -0.133 119.675 119.800 0.013 0.000 2.083 147 Q HA -0.098 4.242 4.340 0.001 0.000 0.198 147 Q C 2.254 178.295 176.000 0.069 0.000 0.969 147 Q CA 0.948 56.767 55.803 0.027 0.000 0.838 147 Q CB 0.002 28.755 28.738 0.024 0.000 0.900 147 Q HN 0.112 nan 8.270 nan 0.000 0.436 148 R N 0.131 120.671 120.500 0.066 0.000 2.083 148 R HA -0.117 4.224 4.340 0.001 0.000 0.237 148 R C 2.241 178.590 176.300 0.083 0.000 1.137 148 R CA 1.520 57.669 56.100 0.080 0.000 0.951 148 R CB -0.206 30.131 30.300 0.061 0.000 0.851 148 R HN 0.262 nan 8.270 nan 0.000 0.434 149 M N -0.350 119.293 119.600 0.071 0.000 2.108 149 M HA -0.220 4.261 4.480 0.001 0.000 0.261 149 M C 2.263 178.630 176.300 0.112 0.000 1.066 149 M CA 1.556 56.903 55.300 0.077 0.000 1.107 149 M CB -0.029 32.610 32.600 0.065 0.000 1.356 149 M HN 0.113 nan 8.290 nan 0.000 0.406 150 M N 0.376 120.052 119.600 0.127 0.000 2.086 150 M HA -0.132 4.349 4.480 0.001 0.000 0.261 150 M C 1.720 178.138 176.300 0.196 0.000 1.067 150 M CA 1.830 57.244 55.300 0.191 0.000 1.116 150 M CB -0.477 32.205 32.600 0.137 0.000 1.348 150 M HN 0.259 nan 8.290 nan 0.000 0.407 151 I N -0.773 119.890 120.570 0.154 0.000 2.226 151 I HA -0.336 3.835 4.170 0.001 0.000 0.245 151 I C 2.357 178.547 176.117 0.122 0.000 1.100 151 I CA 1.243 62.625 61.300 0.136 0.000 1.374 151 I CB -0.541 37.529 38.000 0.117 0.000 1.057 151 I HN 0.318 nan 8.210 nan 0.000 0.413 152 R N 0.481 121.048 120.500 0.112 0.000 2.073 152 R HA -0.207 4.134 4.340 0.001 0.000 0.234 152 R C 2.266 178.624 176.300 0.096 0.000 1.134 152 R CA 1.524 57.681 56.100 0.094 0.000 0.952 152 R CB -0.369 29.977 30.300 0.078 0.000 0.850 152 R HN 0.426 nan 8.270 nan 0.000 0.433 153 E N 0.972 121.237 120.200 0.109 0.000 2.077 153 E HA -0.182 4.169 4.350 0.001 0.000 0.193 153 E C 2.051 178.715 176.600 0.107 0.000 0.989 153 E CA 0.965 57.425 56.400 0.100 0.000 0.800 153 E CB 0.042 29.816 29.700 0.123 0.000 0.746 153 E HN 0.282 nan 8.360 nan 0.000 0.452 154 L N 0.113 121.428 121.223 0.152 0.000 2.056 154 L HA -0.189 4.152 4.340 0.001 0.000 0.207 154 L C 2.710 179.717 176.870 0.228 0.000 1.078 154 L CA 0.714 55.670 54.840 0.192 0.000 0.749 154 L CB -0.310 41.880 42.059 0.218 0.000 0.901 154 L HN 0.286 nan 8.230 nan 0.000 0.433 155 M N -0.603 119.092 119.600 0.159 0.000 2.175 155 M HA -0.201 4.280 4.480 0.001 0.000 0.264 155 M C 1.872 178.247 176.300 0.125 0.000 1.063 155 M CA 1.592 56.973 55.300 0.135 0.000 1.119 155 M CB -1.070 31.589 32.600 0.099 0.000 1.377 155 M HN 0.221 nan 8.290 nan 0.000 0.415 156 D N 0.291 120.754 120.400 0.104 0.000 2.117 156 D HA -0.081 4.559 4.640 0.001 0.000 0.197 156 D C 1.896 178.251 176.300 0.092 0.000 0.987 156 D CA 1.678 55.726 54.000 0.079 0.000 0.829 156 D CB 0.171 41.005 40.800 0.056 0.000 0.961 156 D HN 0.255 nan 8.370 nan 0.000 0.460 157 A N -0.135 122.749 122.820 0.107 0.000 1.902 157 A HA -0.228 4.092 4.320 0.001 0.000 0.217 157 A C 2.207 179.972 177.584 0.302 0.000 1.181 157 A CA 1.972 54.080 52.037 0.118 0.000 0.623 157 A CB -0.948 18.006 19.000 -0.077 0.000 0.818 157 A HN 0.344 nan 8.150 nan 0.000 0.443 158 Q N -0.869 119.150 119.800 0.364 0.000 2.050 158 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 158 Q C 2.097 178.205 176.000 0.180 0.000 0.980 158 Q CA 2.101 58.057 55.803 0.256 0.000 0.840 158 Q CB -0.348 28.487 28.738 0.161 0.000 0.898 158 Q HN 0.611 nan 8.270 nan 0.000 0.424 159 M N 0.046 119.723 119.600 0.129 0.000 2.159 159 M HA -0.191 4.289 4.480 0.001 0.000 0.263 159 M C 1.232 177.569 176.300 0.061 0.000 1.063 159 M CA 1.862 57.206 55.300 0.073 0.000 1.110 159 M CB -0.239 32.394 32.600 0.055 0.000 1.374 159 M HN 0.151 nan 8.290 nan 0.000 0.411 160 K N -0.431 120.011 120.400 0.070 0.000 2.296 160 K HA -0.033 4.288 4.320 0.001 0.000 0.200 160 K C 1.523 178.143 176.600 0.034 0.000 1.048 160 K CA 1.661 57.972 56.287 0.040 0.000 0.966 160 K CB 0.015 32.532 32.500 0.030 0.000 0.754 160 K HN 0.588 nan 8.250 nan 0.000 0.466 161 T N -2.943 111.657 114.554 0.076 0.000 3.043 161 T HA 0.186 4.536 4.350 0.001 0.000 0.272 161 T C 0.017 174.750 174.700 0.055 0.000 0.990 161 T CA -0.566 61.561 62.100 0.044 0.000 0.897 161 T CB -0.061 68.850 68.868 0.071 0.000 1.111 161 T HN 0.066 nan 8.240 nan 0.000 0.529 162 F N 2.849 122.726 119.950 -0.122 0.000 2.382 162 F HA 0.423 4.950 4.527 0.001 0.000 0.361 162 F C -0.720 174.977 175.800 -0.172 0.000 1.109 162 F CA -1.252 56.632 58.000 -0.193 0.000 1.031 162 F CB 0.975 39.858 39.000 -0.194 0.000 1.234 162 F HN -0.034 nan 8.300 nan 0.000 0.445 163 D N 4.530 124.966 120.400 0.061 0.000 2.551 163 D HA 0.007 4.648 4.640 0.001 0.000 0.223 163 D C 1.489 177.525 176.300 -0.440 0.000 1.144 163 D CA -0.004 53.939 54.000 -0.095 0.000 1.025 163 D CB 0.777 41.639 40.800 0.102 0.000 1.085 163 D HN 0.635 nan 8.370 nan 0.000 0.506 164 T N -0.930 113.262 114.554 -0.604 0.000 2.881 164 T HA -0.219 4.132 4.350 0.001 0.000 0.270 164 T C 1.712 176.355 174.700 -0.095 0.000 1.068 164 T CA 1.635 63.316 62.100 -0.697 0.000 1.131 164 T CB -0.527 67.897 68.868 -0.740 0.000 0.871 164 T HN 0.325 nan 8.240 nan 0.000 0.479 165 T N -1.750 112.804 114.554 -0.001 0.000 3.129 165 T HA 0.184 4.534 4.350 0.001 0.000 0.251 165 T C 0.758 175.688 174.700 0.384 0.000 1.117 165 T CA -0.165 62.051 62.100 0.193 0.000 1.034 165 T CB -1.063 67.864 68.868 0.099 0.000 0.968 165 T HN 0.368 nan 8.240 nan 0.000 0.526 166 F N 1.350 121.389 119.950 0.148 0.000 3.100 166 F HA -0.275 4.252 4.527 0.001 0.000 0.284 166 F C 1.611 177.496 175.800 0.142 0.000 0.875 166 F CA 0.429 58.551 58.000 0.203 0.000 1.039 166 F CB -2.810 36.313 39.000 0.204 0.000 1.111 166 F HN 0.276 nan 8.300 nan 0.000 0.575 167 S N -1.437 114.362 115.700 0.166 0.000 2.399 167 S HA -0.179 4.292 4.470 0.001 0.000 0.231 167 S C 1.285 175.727 174.600 -0.263 0.000 1.022 167 S CA 1.596 59.742 58.200 -0.090 0.000 0.983 167 S CB -0.342 62.704 63.200 -0.257 0.000 0.803 167 S HN 0.665 nan 8.310 nan 0.000 0.480 168 H N -0.699 118.490 119.070 0.198 0.000 2.529 168 H HA 0.257 4.813 4.556 0.001 0.000 0.277 168 H C -0.389 175.013 175.328 0.124 0.000 1.004 168 H CA -0.284 55.889 56.048 0.207 0.000 1.167 168 H CB -0.076 29.850 29.762 0.274 0.000 1.445 168 H HN 0.330 nan 8.280 nan 0.000 0.554 169 F N 4.364 124.165 119.950 -0.247 0.000 2.375 169 F HA 0.264 4.792 4.527 0.001 0.000 0.362 169 F C 0.012 175.862 175.800 0.084 0.000 1.129 169 F CA -1.084 56.607 58.000 -0.514 0.000 1.154 169 F CB 0.042 38.667 39.000 -0.625 0.000 1.205 169 F HN -0.065 nan 8.300 nan 0.000 0.513 170 K N 3.410 123.774 120.400 -0.060 0.000 2.466 170 K HA 0.412 4.732 4.320 0.001 0.000 0.277 170 K C -0.493 175.909 176.600 -0.332 0.000 1.039 170 K CA -1.098 55.038 56.287 -0.251 0.000 0.904 170 K CB 0.848 33.258 32.500 -0.149 0.000 1.506 170 K HN 0.304 nan 8.250 nan 0.000 0.441 171 N N -0.339 118.039 118.700 -0.536 0.000 2.714 171 N HA -0.174 4.566 4.740 0.001 0.000 0.250 171 N C -0.636 174.693 175.510 -0.303 0.000 1.117 171 N CA 1.250 54.080 53.050 -0.367 0.000 0.719 171 N CB -2.027 36.378 38.487 -0.136 0.000 1.081 171 N HN 0.532 nan 8.380 nan 0.000 0.557 172 F N -0.669 119.149 119.950 -0.221 0.000 2.370 172 F HA 0.575 5.103 4.527 0.002 0.000 0.324 172 F C 1.188 176.973 175.800 -0.025 0.000 1.116 172 F CA -1.290 56.632 58.000 -0.131 0.000 1.123 172 F CB 0.571 39.377 39.000 -0.324 0.000 1.238 172 F HN -0.231 nan 8.300 nan 0.000 0.536 173 R N 1.316 121.993 120.500 0.296 0.000 2.615 173 R HA 0.665 5.006 4.340 0.001 0.000 0.270 173 R C -0.929 175.563 176.300 0.321 0.000 1.081 173 R CA -0.591 55.634 56.100 0.210 0.000 1.154 173 R CB 0.667 31.069 30.300 0.171 0.000 1.063 173 R HN 0.682 nan 8.270 nan 0.000 0.519 174 L N 1.847 123.130 121.223 0.100 0.000 2.371 174 L HA 0.474 4.815 4.340 0.001 0.000 0.262 174 L C -2.210 174.565 176.870 -0.158 0.000 1.006 174 L CA -2.438 52.370 54.840 -0.052 0.000 0.818 174 L CB 2.314 44.297 42.059 -0.127 0.000 1.354 174 L HN 0.412 nan 8.230 nan 0.000 0.415 175 P HA 0.113 nan 4.420 nan 0.000 0.268 175 P C -0.026 177.131 177.300 -0.239 0.000 1.205 175 P CA -0.201 62.682 63.100 -0.362 0.000 0.771 175 P CB 0.458 31.611 31.700 -0.912 0.000 0.858 176 G N 1.038 109.779 108.800 -0.098 0.000 2.630 176 G HA2 0.181 4.142 3.960 0.001 0.000 0.236 176 G HA3 0.181 4.142 3.960 0.001 0.000 0.236 176 G C 1.245 176.131 174.900 -0.024 0.000 1.248 176 G CA -0.281 44.789 45.100 -0.050 0.000 0.844 176 G HN 0.393 nan 8.290 nan 0.000 0.588 177 V N 0.671 120.569 119.914 -0.027 0.000 2.379 177 V HA 0.098 4.219 4.120 0.001 0.000 0.245 177 V C 1.603 177.725 176.094 0.046 0.000 1.044 177 V CA 1.032 63.333 62.300 0.001 0.000 1.036 177 V CB -1.612 30.197 31.823 -0.023 0.000 0.664 177 V HN 0.695 nan 8.190 nan 0.000 0.453 193 R N 2.316 122.820 120.500 0.006 0.000 2.777 193 R HA 0.049 4.390 4.340 0.001 0.000 0.268 193 R C 0.509 176.824 176.300 0.026 0.000 0.979 193 R CA 1.244 57.352 56.100 0.014 0.000 1.117 193 R CB -0.719 29.586 30.300 0.008 0.000 0.985 193 R HN 0.753 nan 8.270 nan 0.000 0.442 194 E N -0.223 119.996 120.200 0.032 0.000 3.496 194 E HA -0.232 4.119 4.350 0.001 0.000 0.300 194 E C 0.195 176.826 176.600 0.052 0.000 0.877 194 E CA 1.113 57.535 56.400 0.037 0.000 1.050 194 E CB -0.325 29.392 29.700 0.028 0.000 1.532 194 E HN 0.558 nan 8.360 nan 0.000 0.447 195 E N -1.812 118.430 120.200 0.069 0.000 2.753 195 E HA 0.261 4.612 4.350 0.001 0.000 0.218 195 E C 0.631 177.330 176.600 0.165 0.000 0.956 195 E CA 0.767 57.229 56.400 0.104 0.000 1.244 195 E CB 0.868 30.623 29.700 0.092 0.000 1.114 195 E HN 0.223 nan 8.360 nan 0.000 0.530 196 A N -0.075 122.820 122.820 0.126 0.000 2.431 196 A HA 0.451 4.771 4.320 0.001 0.000 0.239 196 A C 1.736 179.414 177.584 0.157 0.000 1.230 196 A CA 0.695 52.821 52.037 0.148 0.000 0.928 196 A CB 0.299 19.327 19.000 0.046 0.000 1.006 196 A HN 0.104 nan 8.150 nan 0.000 0.520 197 A N 0.465 123.355 122.820 0.117 0.000 2.238 197 A HA 0.091 4.412 4.320 0.001 0.000 0.208 197 A C 1.857 179.499 177.584 0.098 0.000 1.177 197 A CA 1.271 53.361 52.037 0.089 0.000 0.804 197 A CB -0.273 18.762 19.000 0.059 0.000 0.823 197 A HN 0.536 nan 8.150 nan 0.000 0.482 198 K N -1.877 118.607 120.400 0.141 0.000 2.214 198 K HA -0.039 4.282 4.320 0.001 0.000 0.201 198 K C 1.537 178.204 176.600 0.111 0.000 1.049 198 K CA 0.480 56.831 56.287 0.108 0.000 0.978 198 K CB -0.292 32.276 32.500 0.114 0.000 0.842 198 K HN 0.383 nan 8.250 nan 0.000 0.474 199 W N 2.191 123.516 121.300 0.041 0.000 2.418 199 W HA -0.050 4.611 4.660 0.001 0.000 0.292 199 W C 2.700 179.236 176.519 0.027 0.000 1.213 199 W CA 1.733 59.109 57.345 0.052 0.000 1.283 199 W CB -0.158 29.332 29.460 0.050 0.000 1.119 199 W HN 0.266 nan 8.180 nan 0.000 0.542 200 S N -0.357 115.491 115.700 0.248 0.000 2.400 200 S HA -0.274 4.197 4.470 0.001 0.000 0.232 200 S C 1.859 176.507 174.600 0.081 0.000 1.025 200 S CA 1.772 60.054 58.200 0.137 0.000 0.993 200 S CB -0.225 63.033 63.200 0.098 0.000 0.808 200 S HN 0.225 nan 8.310 nan 0.000 0.478 201 Q N 0.982 120.819 119.800 0.062 0.000 2.061 201 Q HA 0.195 4.536 4.340 0.001 0.000 0.195 201 Q C 2.219 178.211 176.000 -0.014 0.000 0.967 201 Q CA 1.631 57.444 55.803 0.015 0.000 0.829 201 Q CB -1.119 27.622 28.738 0.004 0.000 0.900 201 Q HN 0.392 nan 8.270 nan 0.000 0.450 202 V N 1.304 121.193 119.914 -0.040 0.000 2.546 202 V HA -0.295 3.825 4.120 0.001 0.000 0.254 202 V C 2.266 178.335 176.094 -0.042 0.000 1.076 202 V CA 2.077 64.331 62.300 -0.075 0.000 1.087 202 V CB -0.383 31.330 31.823 -0.184 0.000 0.674 202 V HN 0.316 nan 8.190 nan 0.000 0.470 203 R N -0.237 120.259 120.500 -0.007 0.000 2.127 203 R HA -0.052 4.289 4.340 0.001 0.000 0.217 203 R C 2.566 178.858 176.300 -0.013 0.000 1.074 203 R CA 1.309 57.404 56.100 -0.008 0.000 0.991 203 R CB -0.333 29.994 30.300 0.045 0.000 0.895 203 R HN 0.569 nan 8.270 nan 0.000 0.450 204 K N 1.335 121.733 120.400 -0.004 0.000 2.057 204 K HA -0.143 4.178 4.320 0.001 0.000 0.206 204 K C 1.543 178.128 176.600 -0.026 0.000 1.050 204 K CA 1.883 58.166 56.287 -0.007 0.000 0.935 204 K CB -0.664 31.834 32.500 -0.002 0.000 0.715 204 K HN 0.090 nan 8.250 nan 0.000 0.439 205 D N 0.422 120.794 120.400 -0.046 0.000 2.123 205 D HA -0.078 4.562 4.640 0.001 0.000 0.196 205 D C 1.815 178.073 176.300 -0.070 0.000 0.992 205 D CA 1.223 55.175 54.000 -0.081 0.000 0.833 205 D CB 0.083 40.826 40.800 -0.094 0.000 0.954 205 D HN 0.435 nan 8.370 nan 0.000 0.455 206 L N 0.468 121.662 121.223 -0.049 0.000 2.298 206 L HA 0.026 4.367 4.340 0.001 0.000 0.209 206 L C 2.630 179.484 176.870 -0.025 0.000 1.084 206 L CA 0.372 55.186 54.840 -0.043 0.000 0.816 206 L CB -0.151 41.870 42.059 -0.064 0.000 0.967 206 L HN 0.193 nan 8.230 nan 0.000 0.460 207 C N -1.350 117.938 119.300 -0.021 0.000 2.448 207 C HA -0.022 4.439 4.460 0.001 0.000 0.280 207 C C 2.892 177.896 174.990 0.022 0.000 1.398 207 C CA 0.378 59.394 59.018 -0.005 0.000 1.774 207 C CB -1.097 26.639 27.740 -0.007 0.000 1.888 207 C HN 0.512 nan 8.230 nan 0.000 0.519 208 S N 1.487 117.206 115.700 0.031 0.000 2.461 208 S HA 0.161 4.632 4.470 0.001 0.000 0.228 208 S C 1.271 175.928 174.600 0.093 0.000 1.005 208 S CA 0.783 59.020 58.200 0.061 0.000 0.942 208 S CB -0.557 62.679 63.200 0.060 0.000 0.776 208 S HN 0.720 nan 8.310 nan 0.000 0.514 209 L N 0.549 121.818 121.223 0.077 0.000 2.872 209 L HA 0.355 4.696 4.340 0.001 0.000 0.245 209 L C 0.421 177.340 176.870 0.081 0.000 1.211 209 L CA -0.274 54.622 54.840 0.094 0.000 1.013 209 L CB -0.108 41.994 42.059 0.071 0.000 1.326 209 L HN 0.073 nan 8.230 nan 0.000 0.525 210 K N 2.162 122.610 120.400 0.079 0.000 2.416 210 K HA 0.273 4.594 4.320 0.001 0.000 0.283 210 K C -0.445 176.227 176.600 0.120 0.000 1.037 210 K CA -0.023 56.309 56.287 0.076 0.000 0.995 210 K CB 0.879 33.411 32.500 0.054 0.000 0.938 210 K HN 0.073 nan 8.250 nan 0.000 0.475 211 V N 0.320 120.313 119.914 0.132 0.000 2.962 211 V HA 0.554 4.675 4.120 0.001 0.000 0.313 211 V C -0.294 175.899 176.094 0.165 0.000 1.099 211 V CA -1.029 61.382 62.300 0.184 0.000 0.971 211 V CB 1.722 33.704 31.823 0.265 0.000 1.028 211 V HN 0.790 nan 8.190 nan 0.000 0.430 212 S N 3.742 119.526 115.700 0.140 0.000 2.646 212 S HA 0.790 5.261 4.470 0.001 0.000 0.276 212 S C -0.512 174.162 174.600 0.122 0.000 1.222 212 S CA -0.674 57.590 58.200 0.106 0.000 1.014 212 S CB 1.604 64.827 63.200 0.037 0.000 0.991 212 S HN 1.321 nan 8.310 nan 0.000 0.533 213 L N 1.267 122.561 121.223 0.119 0.000 2.346 213 L HA 0.587 4.927 4.340 0.001 0.000 0.276 213 L C -0.780 176.070 176.870 -0.032 0.000 1.006 213 L CA -0.510 54.320 54.840 -0.017 0.000 0.817 213 L CB 1.823 43.868 42.059 -0.024 0.000 1.272 213 L HN 0.951 nan 8.230 nan 0.000 0.421 214 Q N 4.410 124.126 119.800 -0.140 0.000 2.337 214 Q HA 0.584 4.924 4.340 0.001 0.000 0.270 214 Q C -2.033 173.914 176.000 -0.088 0.000 1.043 214 Q CA -0.725 55.039 55.803 -0.065 0.000 0.794 214 Q CB 2.115 30.821 28.738 -0.053 0.000 1.281 214 Q HN 0.722 nan 8.270 nan 0.000 0.446 215 L N 3.876 125.113 121.223 0.024 0.000 2.372 215 L HA 0.554 4.895 4.340 0.001 0.000 0.273 215 L C -0.549 176.382 176.870 0.102 0.000 0.989 215 L CA -0.393 54.481 54.840 0.056 0.000 0.841 215 L CB 1.676 43.800 42.059 0.108 0.000 1.225 215 L HN 0.508 nan 8.230 nan 0.000 0.414 216 R N 1.701 122.235 120.500 0.056 0.000 2.254 216 R HA 0.503 4.844 4.340 0.001 0.000 0.318 216 R C 0.411 176.752 176.300 0.067 0.000 1.031 216 R CA -0.485 55.645 56.100 0.050 0.000 0.905 216 R CB 1.343 31.656 30.300 0.021 0.000 1.050 216 R HN 0.736 nan 8.270 nan 0.000 0.456 217 G N 1.431 110.272 108.800 0.069 0.000 2.467 217 G HA2 0.020 3.980 3.960 0.001 0.000 0.257 217 G HA3 0.020 3.980 3.960 0.001 0.000 0.257 217 G C 0.371 175.296 174.900 0.042 0.000 1.227 217 G CA -0.561 44.582 45.100 0.071 0.000 0.835 217 G HN 0.745 nan 8.290 nan 0.000 0.556 218 E N 0.721 120.944 120.200 0.039 0.000 2.273 218 E HA -0.180 4.171 4.350 0.001 0.000 0.198 218 E C 1.360 177.970 176.600 0.018 0.000 1.002 218 E CA 1.353 57.768 56.400 0.026 0.000 0.828 218 E CB 0.144 29.857 29.700 0.022 0.000 0.747 218 E HN 0.690 nan 8.360 nan 0.000 0.491 219 D N -0.818 119.592 120.400 0.017 0.000 2.349 219 D HA 0.034 4.675 4.640 0.001 0.000 0.215 219 D C 1.393 177.692 176.300 -0.003 0.000 1.016 219 D CA 0.761 54.764 54.000 0.006 0.000 0.870 219 D CB 0.394 41.198 40.800 0.006 0.000 0.917 219 D HN 0.218 nan 8.370 nan 0.000 0.524 220 G N -0.152 108.646 108.800 -0.003 0.000 2.231 220 G HA2 -0.215 3.746 3.960 0.001 0.000 0.206 220 G HA3 -0.215 3.746 3.960 0.001 0.000 0.206 220 G C 0.354 175.238 174.900 -0.027 0.000 0.996 220 G CA 0.172 45.264 45.100 -0.013 0.000 0.645 220 G HN 0.782 nan 8.290 nan 0.000 0.498 221 S N -0.430 115.251 115.700 -0.031 0.000 2.617 221 S HA 0.765 5.236 4.470 0.001 0.000 0.269 221 S C -0.076 174.491 174.600 -0.054 0.000 1.292 221 S CA -0.085 58.073 58.200 -0.070 0.000 1.010 221 S CB 2.511 65.651 63.200 -0.100 0.000 0.944 221 S HN 1.138 nan 8.310 nan 0.000 0.536 222 V N 1.355 121.207 119.914 -0.104 0.000 2.588 222 V HA 0.446 4.566 4.120 0.001 0.000 0.304 222 V C -1.193 174.843 176.094 -0.097 0.000 1.042 222 V CA -0.723 61.548 62.300 -0.049 0.000 0.877 222 V CB 1.245 33.049 31.823 -0.032 0.000 0.996 222 V HN 1.015 nan 8.190 nan 0.000 0.425 223 W N 3.430 124.725 121.300 -0.008 0.000 2.429 223 W HA 0.524 5.184 4.660 0.001 0.000 0.314 223 W C 0.253 176.771 176.519 -0.000 0.000 1.062 223 W CA -0.159 57.187 57.345 0.002 0.000 1.211 223 W CB 1.358 30.822 29.460 0.008 0.000 1.305 223 W HN 0.499 nan 8.180 nan 0.000 0.476 224 N N 3.597 122.487 118.700 0.317 0.000 2.342 224 N HA 0.197 4.938 4.740 0.001 0.000 0.293 224 N C -1.974 173.678 175.510 0.237 0.000 1.026 224 N CA -0.604 52.561 53.050 0.192 0.000 0.857 224 N CB 1.585 40.124 38.487 0.086 0.000 1.256 224 N HN 0.496 nan 8.380 nan 0.000 0.484 225 Y N 2.975 123.308 120.300 0.055 0.000 2.328 225 Y HA 0.315 4.866 4.550 0.001 0.000 0.333 225 Y C -0.612 175.299 175.900 0.018 0.000 0.958 225 Y CA -0.779 57.338 58.100 0.029 0.000 1.167 225 Y CB 0.808 39.253 38.460 -0.025 0.000 1.151 225 Y HN 0.407 nan 8.280 nan 0.000 0.470 226 K N 8.903 128.924 120.400 -0.632 0.000 2.235 226 K HA 0.548 4.869 4.320 0.001 0.000 0.266 226 K C -2.866 173.249 176.600 -0.809 0.000 0.980 226 K CA -2.118 53.873 56.287 -0.494 0.000 0.849 226 K CB 1.160 33.514 32.500 -0.243 0.000 1.098 226 K HN 0.381 nan 8.250 nan 0.000 0.445 227 P HA 0.184 nan 4.420 nan 0.000 0.274 227 P C -2.600 174.607 177.300 -0.156 0.000 1.237 227 P CA -1.243 61.707 63.100 -0.250 0.000 0.793 227 P CB -0.013 31.702 31.700 0.024 0.000 0.977 228 P HA 0.194 nan 4.420 nan 0.000 0.277 228 P C -0.341 176.936 177.300 -0.038 0.000 1.240 228 P CA -0.257 62.816 63.100 -0.044 0.000 0.798 228 P CB 0.475 32.172 31.700 -0.004 0.000 0.979 229 A N 1.553 124.351 122.820 -0.036 0.000 2.386 229 A HA 0.101 4.421 4.320 0.001 0.000 0.246 229 A C 0.358 177.921 177.584 -0.034 0.000 1.089 229 A CA -0.073 51.945 52.037 -0.031 0.000 0.790 229 A CB -0.376 18.609 19.000 -0.026 0.000 1.042 229 A HN 0.556 nan 8.150 nan 0.000 0.497 230 D N 0.379 120.758 120.400 -0.034 0.000 2.336 230 D HA 0.305 4.946 4.640 0.001 0.000 0.249 230 D C 0.036 176.319 176.300 -0.029 0.000 1.213 230 D CA 0.732 54.708 54.000 -0.040 0.000 0.870 230 D CB 0.370 41.149 40.800 -0.036 0.000 1.076 230 D HN 0.482 nan 8.370 nan 0.000 0.483 231 S N 2.673 118.354 115.700 -0.031 0.000 2.300 231 S HA 0.605 5.075 4.470 0.001 0.000 0.172 231 S C 0.670 175.252 174.600 -0.030 0.000 1.484 231 S CA 0.192 58.377 58.200 -0.025 0.000 1.265 231 S CB 0.287 63.475 63.200 -0.021 0.000 1.313 231 S HN 0.723 nan 8.310 nan 0.000 0.387 232 G N 1.029 109.809 108.800 -0.034 0.000 2.952 232 G HA2 0.331 4.292 3.960 0.001 0.000 0.226 232 G HA3 0.331 4.292 3.960 0.001 0.000 0.226 232 G C 0.172 175.047 174.900 -0.042 0.000 1.462 232 G CA -0.115 44.955 45.100 -0.051 0.000 1.157 232 G HN 1.951 nan 8.290 nan 0.000 0.544 233 G N -1.122 107.652 108.800 -0.042 0.000 2.576 233 G HA2 0.688 4.648 3.960 0.001 0.000 0.290 233 G HA3 0.688 4.648 3.960 0.001 0.000 0.290 233 G C 0.175 175.111 174.900 0.060 0.000 1.442 233 G CA 1.095 46.216 45.100 0.035 0.000 0.792 233 G HN 1.897 nan 8.290 nan 0.000 0.491 234 K N -0.991 119.450 120.400 0.069 0.000 2.925 234 K HA -0.194 4.127 4.320 0.001 0.000 0.386 234 K C 1.385 177.993 176.600 0.013 0.000 0.550 234 K CA 2.084 58.478 56.287 0.178 0.000 1.700 234 K CB -1.575 31.097 32.500 0.287 0.000 0.970 234 K HN 0.679 nan 8.250 nan 0.000 0.445 235 E N 2.717 122.887 120.200 -0.050 0.000 2.358 235 E HA -0.089 4.261 4.350 0.001 0.000 0.195 235 E C 1.908 178.429 176.600 -0.131 0.000 1.010 235 E CA 1.359 57.739 56.400 -0.034 0.000 0.856 235 E CB -0.511 29.185 29.700 -0.007 0.000 0.795 235 E HN 0.802 nan 8.360 nan 0.000 0.504 236 I N -3.006 117.356 120.570 -0.347 0.000 3.334 236 I HA 0.059 4.230 4.170 0.001 0.000 0.282 236 I C 1.053 176.866 176.117 -0.507 0.000 1.313 236 I CA 0.545 61.581 61.300 -0.440 0.000 1.396 236 I CB -0.590 37.088 38.000 -0.537 0.000 1.054 236 I HN -0.179 nan 8.210 nan 0.000 0.495 237 F N 0.854 120.688 119.950 -0.192 0.000 2.661 237 F HA 0.183 4.710 4.527 0.001 0.000 0.306 237 F C 2.442 178.127 175.800 -0.192 0.000 1.094 237 F CA -0.018 57.772 58.000 -0.351 0.000 1.254 237 F CB 0.215 38.725 39.000 -0.816 0.000 1.040 237 F HN 0.139 nan 8.300 nan 0.000 0.562 238 S N 0.467 116.199 115.700 0.053 0.000 2.419 238 S HA -0.161 4.309 4.470 0.001 0.000 0.235 238 S C 1.509 176.122 174.600 0.021 0.000 1.019 238 S CA 1.098 59.338 58.200 0.066 0.000 0.982 238 S CB -0.408 62.856 63.200 0.107 0.000 0.789 238 S HN 0.534 nan 8.310 nan 0.000 0.490 239 L N 0.352 121.594 121.223 0.033 0.000 2.607 239 L HA 0.358 4.698 4.340 0.001 0.000 0.228 239 L C 1.915 178.820 176.870 0.057 0.000 1.123 239 L CA -0.045 54.824 54.840 0.047 0.000 0.890 239 L CB -0.094 42.023 42.059 0.097 0.000 1.103 239 L HN 0.315 nan 8.230 nan 0.000 0.468 240 L N 0.373 121.579 121.223 -0.029 0.000 2.017 240 L HA -0.136 4.204 4.340 0.001 0.000 0.208 240 L C -0.260 176.660 176.870 0.084 0.000 1.073 240 L CA 1.525 56.266 54.840 -0.165 0.000 0.745 240 L CB -1.522 40.164 42.059 -0.622 0.000 0.894 240 L HN 0.237 nan 8.230 nan 0.000 0.432 241 P HA -0.176 nan 4.420 nan 0.000 0.216 241 P C 1.297 178.735 177.300 0.230 0.000 1.153 241 P CA 1.409 64.654 63.100 0.241 0.000 0.848 241 P CB -0.011 31.805 31.700 0.193 0.000 0.787 242 H N -1.317 117.832 119.070 0.132 0.000 2.353 242 H HA -0.095 4.461 4.556 0.001 0.000 0.300 242 H C 1.887 177.308 175.328 0.155 0.000 1.090 242 H CA 1.840 57.982 56.048 0.157 0.000 1.327 242 H CB -0.611 29.209 29.762 0.098 0.000 1.383 242 H HN -0.149 nan 8.280 nan 0.000 0.508 243 M N 0.377 120.008 119.600 0.051 0.000 2.117 243 M HA -0.024 4.457 4.480 0.001 0.000 0.262 243 M C 2.515 178.829 176.300 0.024 0.000 1.065 243 M CA 1.665 56.941 55.300 -0.040 0.000 1.114 243 M CB -0.899 31.701 32.600 0.000 0.000 1.361 243 M HN 0.460 nan 8.290 nan 0.000 0.408 244 A N -0.244 122.688 122.820 0.187 0.000 1.908 244 A HA -0.208 4.113 4.320 0.001 0.000 0.218 244 A C 1.934 179.601 177.584 0.139 0.000 1.181 244 A CA 2.195 54.370 52.037 0.230 0.000 0.627 244 A CB -0.954 18.243 19.000 0.328 0.000 0.818 244 A HN 0.483 nan 8.150 nan 0.000 0.445 245 D N -1.120 119.361 120.400 0.136 0.000 2.144 245 D HA -0.115 4.525 4.640 0.001 0.000 0.200 245 D C 1.854 178.255 176.300 0.167 0.000 0.978 245 D CA 1.733 55.864 54.000 0.217 0.000 0.833 245 D CB -0.324 40.667 40.800 0.318 0.000 0.961 245 D HN 0.474 nan 8.370 nan 0.000 0.470 246 M N 0.449 119.997 119.600 -0.087 0.000 2.156 246 M HA -0.031 4.449 4.480 0.001 0.000 0.264 246 M C 1.972 178.090 176.300 -0.302 0.000 1.067 246 M CA 1.407 56.443 55.300 -0.441 0.000 1.131 246 M CB -0.302 32.016 32.600 -0.469 0.000 1.368 246 M HN -0.253 nan 8.290 nan 0.000 0.416 247 S N -0.078 115.474 115.700 -0.247 0.000 2.382 247 S HA -0.127 4.344 4.470 0.001 0.000 0.228 247 S C 1.821 176.026 174.600 -0.658 0.000 1.027 247 S CA 1.796 59.702 58.200 -0.490 0.000 0.991 247 S CB -0.647 62.385 63.200 -0.280 0.000 0.823 247 S HN 0.647 nan 8.310 nan 0.000 0.469 248 T N 0.721 115.180 114.554 -0.159 0.000 2.708 248 T HA -0.127 4.224 4.350 0.001 0.000 0.266 248 T C 1.546 176.257 174.700 0.017 0.000 1.037 248 T CA 1.430 63.566 62.100 0.061 0.000 1.146 248 T CB -0.458 68.518 68.868 0.180 0.000 0.865 248 T HN 0.519 nan 8.240 nan 0.000 0.435 249 Y N 1.518 121.747 120.300 -0.117 0.000 2.181 249 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 249 Y C 2.251 178.027 175.900 -0.206 0.000 1.146 249 Y CA 1.259 59.296 58.100 -0.105 0.000 1.164 249 Y CB -0.318 38.029 38.460 -0.188 0.000 0.982 249 Y HN 0.060 nan 8.280 nan 0.000 0.515 250 M N -1.014 118.367 119.600 -0.365 0.000 2.132 250 M HA -0.175 4.306 4.480 0.001 0.000 0.263 250 M C 2.199 178.242 176.300 -0.428 0.000 1.065 250 M CA 1.520 56.507 55.300 -0.521 0.000 1.122 250 M CB -1.539 30.643 32.600 -0.697 0.000 1.365 250 M HN 0.344 nan 8.290 nan 0.000 0.411 251 F N 0.942 120.769 119.950 -0.204 0.000 2.161 251 F HA -0.243 4.284 4.527 0.001 0.000 0.300 251 F C 2.441 178.128 175.800 -0.188 0.000 1.089 251 F CA 0.892 58.789 58.000 -0.171 0.000 1.282 251 F CB -0.477 38.476 39.000 -0.078 0.000 1.010 251 F HN 0.185 nan 8.300 nan 0.000 0.485 252 K N 0.250 120.630 120.400 -0.034 0.000 2.097 252 K HA -0.108 4.213 4.320 0.001 0.000 0.206 252 K C 2.378 178.873 176.600 -0.175 0.000 1.049 252 K CA 1.133 57.363 56.287 -0.095 0.000 0.933 252 K CB -0.701 31.734 32.500 -0.108 0.000 0.717 252 K HN 0.332 nan 8.250 nan 0.000 0.442 253 G N 1.309 109.931 108.800 -0.297 0.000 2.422 253 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 253 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 253 G C 1.392 176.174 174.900 -0.197 0.000 1.140 253 G CA 0.386 45.312 45.100 -0.290 0.000 0.775 253 G HN 0.054 nan 8.290 nan 0.000 0.545 254 I N 0.872 121.325 120.570 -0.196 0.000 2.353 254 I HA 0.027 4.197 4.170 0.001 0.000 0.248 254 I C 2.734 178.793 176.117 -0.096 0.000 1.119 254 I CA 0.511 61.721 61.300 -0.150 0.000 1.417 254 I CB -0.846 37.068 38.000 -0.144 0.000 1.078 254 I HN 0.157 nan 8.210 nan 0.000 0.421 255 I N 0.473 120.981 120.570 -0.103 0.000 2.226 255 I HA -0.283 3.888 4.170 0.001 0.000 0.245 255 I C 2.522 178.562 176.117 -0.127 0.000 1.100 255 I CA 1.224 62.452 61.300 -0.120 0.000 1.374 255 I CB -0.300 37.659 38.000 -0.069 0.000 1.057 255 I HN 0.094 nan 8.210 nan 0.000 0.413 256 S N 0.614 116.259 115.700 -0.092 0.000 2.383 256 S HA -0.182 4.288 4.470 0.001 0.000 0.227 256 S C 1.860 176.415 174.600 -0.075 0.000 1.026 256 S CA 1.250 59.404 58.200 -0.078 0.000 0.981 256 S CB -0.508 62.650 63.200 -0.069 0.000 0.818 256 S HN 0.446 nan 8.310 nan 0.000 0.472 257 F N 2.846 122.673 119.950 -0.205 0.000 2.095 257 F HA -0.129 4.398 4.527 0.001 0.000 0.298 257 F C 2.336 177.979 175.800 -0.262 0.000 1.104 257 F CA 1.132 59.011 58.000 -0.203 0.000 1.232 257 F CB -0.780 38.087 39.000 -0.223 0.000 0.987 257 F HN 0.172 nan 8.300 nan 0.000 0.475 258 A N 0.565 123.100 122.820 -0.475 0.000 1.883 258 A HA -0.233 4.087 4.320 0.001 0.000 0.217 258 A C 2.225 179.364 177.584 -0.741 0.000 1.186 258 A CA 2.056 53.514 52.037 -0.966 0.000 0.624 258 A CB -0.807 17.331 19.000 -1.436 0.000 0.822 258 A HN 0.501 nan 8.150 nan 0.000 0.444 259 K N -0.151 120.026 120.400 -0.371 0.000 2.103 259 K HA -0.125 4.195 4.320 0.001 0.000 0.207 259 K C 1.675 178.243 176.600 -0.055 0.000 1.048 259 K CA 1.625 57.881 56.287 -0.052 0.000 0.930 259 K CB -0.494 31.991 32.500 -0.024 0.000 0.716 259 K HN 0.563 nan 8.250 nan 0.000 0.444 260 V N -0.582 119.239 119.914 -0.154 0.000 3.380 260 V HA 0.075 4.195 4.120 0.001 0.000 0.268 260 V C 0.872 176.900 176.094 -0.110 0.000 1.168 260 V CA 0.499 62.728 62.300 -0.118 0.000 1.156 260 V CB -0.698 31.067 31.823 -0.097 0.000 0.785 260 V HN 0.093 nan 8.190 nan 0.000 0.487 261 I N 2.531 123.024 120.570 -0.128 0.000 2.352 261 I HA 0.176 4.347 4.170 0.001 0.000 0.290 261 I C 1.863 178.039 176.117 0.100 0.000 1.036 261 I CA 0.312 61.612 61.300 -0.001 0.000 1.336 261 I CB 1.594 39.624 38.000 0.049 0.000 1.407 261 I HN 0.311 nan 8.210 nan 0.000 0.497 262 S N 5.512 121.194 115.700 -0.030 0.000 2.369 262 S HA -0.305 4.166 4.470 0.001 0.000 0.225 262 S C 1.738 176.275 174.600 -0.104 0.000 1.043 262 S CA 1.436 59.537 58.200 -0.165 0.000 1.074 262 S CB -0.816 62.133 63.200 -0.419 0.000 0.962 262 S HN 0.665 nan 8.310 nan 0.000 0.433 263 Y N 0.765 121.154 120.300 0.150 0.000 2.298 263 Y HA -0.056 4.495 4.550 0.001 0.000 0.287 263 Y C 2.216 178.315 175.900 0.332 0.000 1.164 263 Y CA 1.215 59.403 58.100 0.147 0.000 1.229 263 Y CB -0.642 37.814 38.460 -0.007 0.000 0.977 263 Y HN 0.397 nan 8.280 nan 0.000 0.538 264 F N 1.281 121.488 119.950 0.427 0.000 2.262 264 F HA -0.000 4.527 4.527 0.001 0.000 0.292 264 F C 2.203 178.081 175.800 0.129 0.000 1.081 264 F CA 0.597 58.801 58.000 0.340 0.000 1.355 264 F CB -0.084 39.031 39.000 0.192 0.000 1.069 264 F HN -0.148 nan 8.300 nan 0.000 0.506 265 R N -0.177 120.475 120.500 0.253 0.000 2.237 265 R HA -0.063 4.277 4.340 0.001 0.000 0.219 265 R C 0.868 177.162 176.300 -0.009 0.000 1.080 265 R CA 1.442 57.603 56.100 0.101 0.000 0.995 265 R CB -0.816 29.549 30.300 0.108 0.000 0.875 265 R HN 0.177 nan 8.270 nan 0.000 0.462 266 D N 0.636 121.036 120.400 0.000 0.000 2.349 266 D HA 0.084 4.725 4.640 0.001 0.000 0.224 266 D C 0.324 176.600 176.300 -0.040 0.000 1.029 266 D CA 0.464 54.453 54.000 -0.018 0.000 0.879 266 D CB 0.138 40.934 40.800 -0.005 0.000 0.906 266 D HN 0.190 nan 8.370 nan 0.000 0.528 267 L N 1.035 122.197 121.223 -0.102 0.000 2.421 267 L HA 0.288 4.628 4.340 0.001 0.000 0.263 267 L C -1.978 174.807 176.870 -0.141 0.000 1.122 267 L CA -1.951 52.812 54.840 -0.129 0.000 0.804 267 L CB 0.514 42.435 42.059 -0.229 0.000 1.150 267 L HN -0.287 nan 8.230 nan 0.000 0.457 268 P HA -0.039 nan 4.420 nan 0.000 0.267 268 P C 0.654 177.888 177.300 -0.110 0.000 1.200 268 P CA -0.005 63.047 63.100 -0.080 0.000 0.772 268 P CB 0.608 32.273 31.700 -0.057 0.000 0.855 269 I N 2.615 123.143 120.570 -0.070 0.000 2.335 269 I HA -0.292 3.878 4.170 0.001 0.000 0.251 269 I C 1.490 177.563 176.117 -0.073 0.000 1.129 269 I CA 1.984 63.253 61.300 -0.051 0.000 1.402 269 I CB -0.324 37.693 38.000 0.028 0.000 1.069 269 I HN 0.312 nan 8.210 nan 0.000 0.424 270 E N 0.228 120.381 120.200 -0.078 0.000 2.107 270 E HA -0.166 4.185 4.350 0.001 0.000 0.191 270 E C 1.823 178.366 176.600 -0.094 0.000 0.982 270 E CA 1.338 57.690 56.400 -0.080 0.000 0.809 270 E CB -0.355 29.308 29.700 -0.062 0.000 0.756 270 E HN 0.469 nan 8.360 nan 0.000 0.459 271 D N 0.583 120.922 120.400 -0.102 0.000 2.144 271 D HA -0.116 4.525 4.640 0.001 0.000 0.200 271 D C 1.802 177.997 176.300 -0.175 0.000 0.978 271 D CA 0.834 54.767 54.000 -0.112 0.000 0.833 271 D CB -0.141 40.603 40.800 -0.094 0.000 0.961 271 D HN 0.207 nan 8.370 nan 0.000 0.470 272 Q N -0.100 119.537 119.800 -0.273 0.000 2.135 272 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 272 Q C 2.311 178.293 176.000 -0.030 0.000 0.981 272 Q CA 0.842 56.431 55.803 -0.356 0.000 0.856 272 Q CB -0.051 28.466 28.738 -0.369 0.000 0.902 272 Q HN 0.378 nan 8.270 nan 0.000 0.425 273 I N 0.246 120.766 120.570 -0.082 0.000 2.202 273 I HA -0.254 3.917 4.170 0.001 0.000 0.242 273 I C 2.194 178.200 176.117 -0.185 0.000 1.091 273 I CA 1.047 62.267 61.300 -0.132 0.000 1.368 273 I CB -0.113 37.782 38.000 -0.175 0.000 1.058 273 I HN 0.088 nan 8.210 nan 0.000 0.410 274 S N 0.702 116.312 115.700 -0.151 0.000 2.383 274 S HA -0.041 4.429 4.470 0.001 0.000 0.227 274 S C 1.987 176.522 174.600 -0.110 0.000 1.026 274 S CA 0.960 59.076 58.200 -0.141 0.000 0.981 274 S CB -0.271 62.871 63.200 -0.096 0.000 0.818 274 S HN 0.333 nan 8.310 nan 0.000 0.472 275 L N 0.810 121.993 121.223 -0.066 0.000 2.056 275 L HA -0.019 4.322 4.340 0.001 0.000 0.207 275 L C 2.266 179.094 176.870 -0.069 0.000 1.078 275 L CA 1.088 55.906 54.840 -0.037 0.000 0.749 275 L CB -0.517 41.561 42.059 0.031 0.000 0.901 275 L HN 0.304 nan 8.230 nan 0.000 0.433 276 L N -0.385 120.803 121.223 -0.057 0.000 2.056 276 L HA -0.212 4.129 4.340 0.001 0.000 0.207 276 L C 2.595 179.313 176.870 -0.253 0.000 1.078 276 L CA 1.299 56.055 54.840 -0.141 0.000 0.749 276 L CB -0.340 41.658 42.059 -0.102 0.000 0.901 276 L HN 0.182 nan 8.230 nan 0.000 0.433 277 K N -0.216 120.017 120.400 -0.278 0.000 2.097 277 K HA -0.116 4.204 4.320 0.001 0.000 0.206 277 K C 2.068 178.486 176.600 -0.304 0.000 1.049 277 K CA 1.309 57.373 56.287 -0.372 0.000 0.933 277 K CB -0.399 31.900 32.500 -0.335 0.000 0.717 277 K HN 0.386 nan 8.250 nan 0.000 0.442 278 G N 0.203 108.887 108.800 -0.192 0.000 2.421 278 G HA2 -0.140 3.821 3.960 0.001 0.000 0.217 278 G HA3 -0.140 3.821 3.960 0.001 0.000 0.217 278 G C 1.338 176.180 174.900 -0.096 0.000 1.143 278 G CA 0.768 45.795 45.100 -0.122 0.000 0.784 278 G HN 0.345 nan 8.290 nan 0.000 0.541 279 A N 0.113 122.861 122.820 -0.119 0.000 2.288 279 A HA 0.703 5.023 4.320 0.001 0.000 0.216 279 A C 2.468 179.997 177.584 -0.091 0.000 1.199 279 A CA 1.234 53.219 52.037 -0.088 0.000 0.891 279 A CB -0.155 18.784 19.000 -0.102 0.000 0.923 279 A HN 0.551 nan 8.150 nan 0.000 0.500 280 A N 0.145 122.853 122.820 -0.185 0.000 1.896 280 A HA -0.248 4.073 4.320 0.001 0.000 0.220 280 A C 1.949 179.578 177.584 0.074 0.000 1.206 280 A CA 2.026 53.928 52.037 -0.225 0.000 0.647 280 A CB -0.956 17.626 19.000 -0.698 0.000 0.828 280 A HN 0.842 nan 8.150 nan 0.000 0.455 281 F N 0.809 120.784 119.950 0.041 0.000 2.102 281 F HA -0.164 4.363 4.527 0.001 0.000 0.298 281 F C 2.259 178.087 175.800 0.047 0.000 1.105 281 F CA 2.285 60.417 58.000 0.221 0.000 1.239 281 F CB -0.310 38.822 39.000 0.220 0.000 0.991 281 F HN 0.409 nan 8.300 nan 0.000 0.474 282 E N 0.087 120.314 120.200 0.044 0.000 2.077 282 E HA -0.217 4.134 4.350 0.001 0.000 0.193 282 E C 2.079 178.562 176.600 -0.195 0.000 0.989 282 E CA 1.501 57.831 56.400 -0.116 0.000 0.800 282 E CB -0.364 29.317 29.700 -0.032 0.000 0.746 282 E HN 0.340 nan 8.360 nan 0.000 0.452 283 L N 0.457 121.580 121.223 -0.166 0.000 2.217 283 L HA -0.131 4.210 4.340 0.001 0.000 0.211 283 L C 2.388 179.052 176.870 -0.343 0.000 1.107 283 L CA 0.951 55.647 54.840 -0.241 0.000 0.783 283 L CB -0.386 41.532 42.059 -0.235 0.000 0.919 283 L HN 0.319 nan 8.230 nan 0.000 0.442 284 C N -0.998 118.113 119.300 -0.314 0.000 2.466 284 C HA -0.108 4.353 4.460 0.001 0.000 0.278 284 C C 2.902 177.565 174.990 -0.545 0.000 1.288 284 C CA 0.362 59.070 59.018 -0.517 0.000 1.722 284 C CB -0.481 27.030 27.740 -0.381 0.000 2.017 284 C HN 0.523 nan 8.230 nan 0.000 0.488 285 Q N 0.700 120.247 119.800 -0.420 0.000 2.084 285 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 285 Q C 2.240 178.220 176.000 -0.034 0.000 0.978 285 Q CA 1.450 57.126 55.803 -0.210 0.000 0.844 285 Q CB -0.683 27.772 28.738 -0.471 0.000 0.898 285 Q HN 0.701 nan 8.270 nan 0.000 0.426 286 L N 0.150 121.310 121.223 -0.104 0.000 2.013 286 L HA -0.230 4.111 4.340 0.001 0.000 0.212 286 L C 2.666 179.505 176.870 -0.052 0.000 1.073 286 L CA 1.465 56.322 54.840 0.028 0.000 0.753 286 L CB -0.396 41.667 42.059 0.007 0.000 0.890 286 L HN 0.186 nan 8.230 nan 0.000 0.432 287 R N -0.809 119.520 120.500 -0.284 0.000 2.081 287 R HA -0.139 4.202 4.340 0.001 0.000 0.235 287 R C 2.347 178.638 176.300 -0.015 0.000 1.131 287 R CA 1.497 57.352 56.100 -0.409 0.000 0.960 287 R CB -0.411 29.265 30.300 -1.040 0.000 0.856 287 R HN 0.280 nan 8.270 nan 0.000 0.436 288 F N 0.988 120.958 119.950 0.034 0.000 2.216 288 F HA -0.203 4.324 4.527 0.001 0.000 0.300 288 F C 2.508 178.560 175.800 0.420 0.000 1.085 288 F CA 0.560 58.679 58.000 0.198 0.000 1.326 288 F CB -0.166 38.800 39.000 -0.057 0.000 1.027 288 F HN 0.186 nan 8.300 nan 0.000 0.497 289 N N 0.508 119.557 118.700 0.583 0.000 2.223 289 N HA -0.187 4.553 4.740 0.001 0.000 0.185 289 N C 1.814 177.523 175.510 0.333 0.000 1.016 289 N CA 1.902 55.287 53.050 0.558 0.000 0.863 289 N CB -0.148 38.614 38.487 0.459 0.000 0.983 289 N HN 0.298 nan 8.380 nan 0.000 0.429 290 T N -1.533 113.067 114.554 0.078 0.000 3.007 290 T HA -0.058 4.293 4.350 0.001 0.000 0.270 290 T C 1.649 176.440 174.700 0.151 0.000 1.107 290 T CA 1.260 63.324 62.100 -0.061 0.000 1.118 290 T CB -0.326 68.388 68.868 -0.256 0.000 0.889 290 T HN 0.117 nan 8.240 nan 0.000 0.506 291 V N -2.980 117.126 119.914 0.321 0.000 3.276 291 V HA 0.530 4.651 4.120 0.001 0.000 0.319 291 V C 0.131 176.400 176.094 0.292 0.000 1.427 291 V CA -1.235 61.250 62.300 0.308 0.000 1.102 291 V CB -1.132 30.948 31.823 0.429 0.000 1.020 291 V HN 0.284 nan 8.190 nan 0.000 0.456 292 F N 3.275 123.270 119.950 0.075 0.000 2.420 292 F HA 0.582 5.110 4.527 0.001 0.000 0.352 292 F C 0.256 175.933 175.800 -0.206 0.000 1.108 292 F CA -1.218 56.645 58.000 -0.229 0.000 1.162 292 F CB 0.934 39.767 39.000 -0.279 0.000 1.118 292 F HN 0.177 nan 8.300 nan 0.000 0.510 293 N N 4.934 123.125 118.700 -0.849 0.000 2.546 293 N HA 0.278 5.018 4.740 0.001 0.000 0.238 293 N C 0.358 175.194 175.510 -1.123 0.000 0.984 293 N CA 0.186 52.826 53.050 -0.684 0.000 0.935 293 N CB 1.402 39.644 38.487 -0.407 0.000 1.122 293 N HN 0.774 nan 8.380 nan 0.000 0.510 294 A N 3.405 125.696 122.820 -0.883 0.000 2.121 294 A HA -0.071 4.250 4.320 0.001 0.000 0.218 294 A C 1.628 179.094 177.584 -0.196 0.000 1.154 294 A CA 0.903 52.556 52.037 -0.639 0.000 0.679 294 A CB -0.043 18.894 19.000 -0.105 0.000 0.795 294 A HN 0.667 nan 8.150 nan 0.000 0.458 295 E N 0.081 120.156 120.200 -0.209 0.000 2.072 295 E HA -0.122 4.229 4.350 0.001 0.000 0.190 295 E C 1.943 178.473 176.600 -0.116 0.000 0.982 295 E CA 1.855 58.191 56.400 -0.107 0.000 0.803 295 E CB -1.049 28.594 29.700 -0.095 0.000 0.755 295 E HN 0.748 nan 8.360 nan 0.000 0.453 296 T N -2.896 111.537 114.554 -0.202 0.000 3.069 296 T HA 0.355 4.706 4.350 0.001 0.000 0.252 296 T C 1.357 175.942 174.700 -0.191 0.000 1.053 296 T CA 0.439 62.440 62.100 -0.164 0.000 0.964 296 T CB 0.194 68.971 68.868 -0.151 0.000 1.005 296 T HN 0.255 nan 8.240 nan 0.000 0.532 297 G N 1.608 110.209 108.800 -0.331 0.000 2.305 297 G HA2 -0.208 3.753 3.960 0.001 0.000 0.287 297 G HA3 -0.208 3.753 3.960 0.001 0.000 0.287 297 G C 0.095 174.801 174.900 -0.323 0.000 1.036 297 G CA 0.543 45.472 45.100 -0.284 0.000 0.887 297 G HN 1.160 nan 8.290 nan 0.000 0.505 298 T N -1.039 113.203 114.554 -0.520 0.000 2.848 298 T HA 0.543 4.893 4.350 0.001 0.000 0.285 298 T C -0.093 174.441 174.700 -0.277 0.000 0.995 298 T CA -0.832 61.103 62.100 -0.274 0.000 0.970 298 T CB 0.914 69.726 68.868 -0.093 0.000 0.976 298 T HN 0.371 nan 8.240 nan 0.000 0.441 299 W N 3.908 125.309 121.300 0.169 0.000 2.387 299 W HA 0.303 4.964 4.660 0.001 0.000 0.310 299 W C 0.110 176.672 176.519 0.070 0.000 1.181 299 W CA -0.616 56.822 57.345 0.155 0.000 1.333 299 W CB 0.358 29.825 29.460 0.012 0.000 1.286 299 W HN 0.740 nan 8.180 nan 0.000 0.455 300 E N 2.686 122.989 120.200 0.171 0.000 1.936 300 E HA 0.161 4.512 4.350 0.001 0.000 0.267 300 E C -0.296 176.339 176.600 0.059 0.000 1.076 300 E CA -0.216 56.225 56.400 0.068 0.000 0.870 300 E CB 0.325 30.043 29.700 0.029 0.000 1.093 300 E HN 0.178 nan 8.360 nan 0.000 0.411 301 C N 3.675 122.911 119.300 -0.105 0.000 2.694 301 C HA 0.441 4.901 4.460 0.001 0.000 0.517 301 C C 1.420 176.253 174.990 -0.261 0.000 1.184 301 C CA -0.181 58.515 59.018 -0.537 0.000 1.476 301 C CB -1.638 25.325 27.740 -1.295 0.000 1.743 301 C HN 1.064 nan 8.230 nan 0.000 0.612 302 G N 2.624 111.476 108.800 0.086 0.000 2.536 302 G HA2 -0.248 3.712 3.960 0.001 0.000 0.277 302 G HA3 -0.248 3.712 3.960 0.001 0.000 0.277 302 G C 1.155 176.092 174.900 0.062 0.000 1.155 302 G CA 0.103 45.302 45.100 0.166 0.000 0.960 302 G HN 0.396 nan 8.290 nan 0.000 0.544 303 R N 0.524 121.069 120.500 0.075 0.000 2.189 303 R HA 0.161 4.502 4.340 0.001 0.000 0.218 303 R C 1.315 177.604 176.300 -0.019 0.000 1.074 303 R CA 0.683 56.808 56.100 0.041 0.000 0.991 303 R CB -0.554 29.792 30.300 0.076 0.000 0.883 303 R HN 0.549 nan 8.270 nan 0.000 0.457 304 L N 0.488 121.662 121.223 -0.080 0.000 2.343 304 L HA 0.384 4.724 4.340 0.001 0.000 0.275 304 L C 0.002 176.681 176.870 -0.318 0.000 1.056 304 L CA -0.377 54.324 54.840 -0.231 0.000 0.804 304 L CB 1.715 43.615 42.059 -0.265 0.000 1.203 304 L HN -0.186 nan 8.230 nan 0.000 0.440 305 S N 0.577 116.011 115.700 -0.442 0.000 2.541 305 S HA 0.642 5.113 4.470 0.001 0.000 0.280 305 S C -1.421 172.857 174.600 -0.537 0.000 1.112 305 S CA -0.514 57.495 58.200 -0.318 0.000 0.925 305 S CB 1.595 64.708 63.200 -0.145 0.000 1.067 305 S HN 0.342 nan 8.310 nan 0.000 0.479 306 Y N 0.687 121.041 120.300 0.090 0.000 2.338 306 Y HA 0.470 5.021 4.550 0.001 0.000 0.328 306 Y C 0.026 176.058 175.900 0.220 0.000 0.965 306 Y CA -0.804 57.383 58.100 0.145 0.000 1.208 306 Y CB 1.286 39.822 38.460 0.128 0.000 1.132 306 Y HN 0.642 nan 8.280 nan 0.000 0.469 307 C N 5.948 125.384 119.300 0.226 0.000 2.281 307 C HA 0.543 5.004 4.460 0.001 0.000 0.325 307 C C -0.277 174.826 174.990 0.189 0.000 1.282 307 C CA -0.941 58.170 59.018 0.156 0.000 1.640 307 C CB -0.763 27.012 27.740 0.058 0.000 2.288 307 C HN 0.724 nan 8.230 nan 0.000 0.507 308 L N 6.394 127.736 121.223 0.200 0.000 2.559 308 L HA 0.194 4.535 4.340 0.001 0.000 0.274 308 L C 1.013 177.962 176.870 0.132 0.000 1.205 308 L CA 1.022 55.990 54.840 0.213 0.000 0.907 308 L CB -0.146 42.045 42.059 0.220 0.000 1.153 308 L HN 0.698 nan 8.230 nan 0.000 0.490 318 L N 1.052 122.296 121.223 0.036 0.000 2.685 318 L HA 0.339 4.680 4.340 0.001 0.000 0.233 318 L C 1.482 178.414 176.870 0.104 0.000 1.173 318 L CA 0.220 55.106 54.840 0.077 0.000 0.961 318 L CB -0.285 41.839 42.059 0.107 0.000 1.217 318 L HN 0.210 nan 8.230 nan 0.000 0.478 319 L N -0.016 121.246 121.223 0.066 0.000 2.645 319 L HA 0.044 4.385 4.340 0.001 0.000 0.235 319 L C 1.601 178.528 176.870 0.094 0.000 1.150 319 L CA 0.053 54.946 54.840 0.088 0.000 0.911 319 L CB -0.058 42.017 42.059 0.026 0.000 1.077 319 L HN 0.349 nan 8.230 nan 0.000 0.438 320 L N -0.303 120.970 121.223 0.084 0.000 2.509 320 L HA 0.063 4.404 4.340 0.001 0.000 0.222 320 L C 0.944 177.873 176.870 0.099 0.000 1.123 320 L CA 0.738 55.624 54.840 0.076 0.000 0.856 320 L CB -0.505 41.588 42.059 0.057 0.000 0.985 320 L HN 0.217 nan 8.230 nan 0.000 0.456 321 E N 0.495 120.772 120.200 0.129 0.000 2.044 321 E HA 0.183 4.534 4.350 0.001 0.000 0.282 321 E C -1.702 175.020 176.600 0.203 0.000 1.031 321 E CA -2.368 54.128 56.400 0.161 0.000 0.824 321 E CB 1.323 31.131 29.700 0.180 0.000 1.076 321 E HN -0.045 nan 8.360 nan 0.000 0.395 322 P HA -0.206 nan 4.420 nan 0.000 0.216 322 P C 1.115 178.573 177.300 0.263 0.000 1.153 322 P CA 1.062 64.287 63.100 0.208 0.000 0.858 322 P CB 0.076 31.879 31.700 0.171 0.000 0.789 323 M N -1.504 118.261 119.600 0.275 0.000 2.159 323 M HA -0.079 4.401 4.480 0.001 0.000 0.263 323 M C 1.904 178.440 176.300 0.393 0.000 1.063 323 M CA 1.564 57.019 55.300 0.258 0.000 1.110 323 M CB -1.531 31.149 32.600 0.133 0.000 1.374 323 M HN -0.159 nan 8.290 nan 0.000 0.411 324 L N -0.370 121.075 121.223 0.369 0.000 1.994 324 L HA -0.240 4.100 4.340 0.001 0.000 0.208 324 L C 2.507 179.652 176.870 0.459 0.000 1.071 324 L CA 1.760 56.846 54.840 0.410 0.000 0.745 324 L CB -0.672 41.611 42.059 0.373 0.000 0.892 324 L HN 0.304 nan 8.230 nan 0.000 0.431 325 K N -0.508 120.111 120.400 0.365 0.000 2.063 325 K HA -0.271 4.050 4.320 0.001 0.000 0.208 325 K C 2.266 179.030 176.600 0.273 0.000 1.048 325 K CA 1.801 58.274 56.287 0.310 0.000 0.928 325 K CB -0.331 32.295 32.500 0.209 0.000 0.713 325 K HN 0.126 nan 8.250 nan 0.000 0.442 326 F N 2.151 122.182 119.950 0.136 0.000 2.065 326 F HA -0.327 4.200 4.527 0.001 0.000 0.298 326 F C 2.391 178.188 175.800 -0.006 0.000 1.112 326 F CA 2.037 60.057 58.000 0.034 0.000 1.212 326 F CB -0.416 38.556 39.000 -0.047 0.000 0.975 326 F HN 0.221 nan 8.300 nan 0.000 0.476 327 H N -1.422 117.735 119.070 0.146 0.000 2.319 327 H HA -0.202 4.355 4.556 0.001 0.000 0.299 327 H C 2.310 177.592 175.328 -0.077 0.000 1.092 327 H CA 2.451 58.445 56.048 -0.091 0.000 1.302 327 H CB -0.959 28.517 29.762 -0.477 0.000 1.373 327 H HN 0.388 nan 8.280 nan 0.000 0.497 328 Y N 0.233 120.653 120.300 0.201 0.000 2.200 328 Y HA -0.179 4.371 4.550 0.001 0.000 0.290 328 Y C 3.013 178.960 175.900 0.079 0.000 1.137 328 Y CA 0.871 59.101 58.100 0.217 0.000 1.163 328 Y CB -0.201 38.374 38.460 0.190 0.000 0.988 328 Y HN 0.062 nan 8.280 nan 0.000 0.518 329 M N -1.209 118.465 119.600 0.125 0.000 2.159 329 M HA -0.195 4.286 4.480 0.001 0.000 0.263 329 M C 2.076 178.316 176.300 -0.100 0.000 1.063 329 M CA 1.321 56.615 55.300 -0.009 0.000 1.110 329 M CB -0.347 32.210 32.600 -0.071 0.000 1.374 329 M HN 0.285 nan 8.290 nan 0.000 0.411 330 L N 0.477 121.552 121.223 -0.247 0.000 2.056 330 L HA -0.126 4.215 4.340 0.001 0.000 0.207 330 L C 2.270 179.134 176.870 -0.009 0.000 1.078 330 L CA 1.898 56.597 54.840 -0.234 0.000 0.749 330 L CB -0.634 41.184 42.059 -0.403 0.000 0.901 330 L HN 0.069 nan 8.230 nan 0.000 0.433 331 K N -0.051 120.408 120.400 0.099 0.000 2.063 331 K HA -0.200 4.121 4.320 0.001 0.000 0.208 331 K C 2.207 178.891 176.600 0.140 0.000 1.048 331 K CA 1.489 57.891 56.287 0.191 0.000 0.928 331 K CB -0.226 32.423 32.500 0.248 0.000 0.713 331 K HN 0.161 nan 8.250 nan 0.000 0.442 332 K N 0.162 120.631 120.400 0.114 0.000 2.211 332 K HA -0.087 4.234 4.320 0.001 0.000 0.204 332 K C 1.613 178.261 176.600 0.081 0.000 1.047 332 K CA 1.127 57.470 56.287 0.095 0.000 0.935 332 K CB -0.087 32.463 32.500 0.084 0.000 0.728 332 K HN 0.224 nan 8.250 nan 0.000 0.452 333 L N 1.060 122.316 121.223 0.056 0.000 2.551 333 L HA -0.071 4.269 4.340 0.001 0.000 0.228 333 L C 0.134 177.061 176.870 0.095 0.000 1.153 333 L CA 0.391 55.268 54.840 0.060 0.000 0.851 333 L CB -0.407 41.644 42.059 -0.013 0.000 0.959 333 L HN 0.289 nan 8.230 nan 0.000 0.451 334 Q N 0.850 120.715 119.800 0.110 0.000 2.431 334 Q HA -0.197 4.143 4.340 0.001 0.000 0.344 334 Q C -0.325 175.740 176.000 0.108 0.000 1.384 334 Q CA 0.318 56.209 55.803 0.147 0.000 0.984 334 Q CB -1.991 26.856 28.738 0.182 0.000 1.204 334 Q HN 0.504 nan 8.270 nan 0.000 0.392 335 L N 0.742 121.980 121.223 0.027 0.000 2.467 335 L HA 0.195 4.536 4.340 0.001 0.000 0.270 335 L C 1.164 178.153 176.870 0.197 0.000 1.205 335 L CA -0.096 54.688 54.840 -0.094 0.000 0.828 335 L CB 0.231 41.959 42.059 -0.551 0.000 1.101 335 L HN 0.343 nan 8.230 nan 0.000 0.479 336 H N 0.629 119.737 119.070 0.063 0.000 2.546 336 H HA 0.067 4.623 4.556 0.001 0.000 0.365 336 H C 0.486 175.925 175.328 0.184 0.000 1.220 336 H CA -1.000 55.126 56.048 0.129 0.000 1.386 336 H CB 1.465 31.305 29.762 0.130 0.000 1.510 336 H HN 0.578 nan 8.280 nan 0.000 0.591 337 E N 1.751 122.131 120.200 0.301 0.000 2.097 337 E HA -0.206 4.144 4.350 0.001 0.000 0.196 337 E C 1.772 178.467 176.600 0.158 0.000 1.000 337 E CA 1.386 57.929 56.400 0.238 0.000 0.804 337 E CB -0.111 29.668 29.700 0.132 0.000 0.740 337 E HN 0.624 nan 8.360 nan 0.000 0.454 338 E N 0.972 121.193 120.200 0.035 0.000 2.085 338 E HA -0.187 4.164 4.350 0.001 0.000 0.194 338 E C 2.032 178.512 176.600 -0.200 0.000 0.994 338 E CA 1.377 57.679 56.400 -0.164 0.000 0.801 338 E CB -0.137 29.244 29.700 -0.530 0.000 0.743 338 E HN 0.370 nan 8.360 nan 0.000 0.453 339 E N -0.651 119.430 120.200 -0.198 0.000 2.072 339 E HA -0.164 4.187 4.350 0.001 0.000 0.191 339 E C 1.846 178.391 176.600 -0.092 0.000 0.985 339 E CA 0.859 57.162 56.400 -0.161 0.000 0.801 339 E CB -0.191 29.401 29.700 -0.180 0.000 0.750 339 E HN 0.366 nan 8.360 nan 0.000 0.452 340 Y N 0.103 120.394 120.300 -0.016 0.000 2.181 340 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 340 Y C 2.422 178.291 175.900 -0.052 0.000 1.146 340 Y CA 0.876 58.968 58.100 -0.013 0.000 1.164 340 Y CB -0.180 38.287 38.460 0.011 0.000 0.982 340 Y HN -0.049 nan 8.280 nan 0.000 0.515 341 V N 0.022 120.010 119.914 0.124 0.000 2.515 341 V HA -0.246 3.874 4.120 0.001 0.000 0.250 341 V C 1.952 178.077 176.094 0.050 0.000 1.058 341 V CA 1.583 63.913 62.300 0.049 0.000 1.064 341 V CB -0.379 31.498 31.823 0.090 0.000 0.675 341 V HN 0.402 nan 8.190 nan 0.000 0.461 342 L N -1.275 119.970 121.223 0.036 0.000 2.156 342 L HA -0.145 4.196 4.340 0.001 0.000 0.208 342 L C 2.444 179.333 176.870 0.032 0.000 1.095 342 L CA 1.507 56.372 54.840 0.041 0.000 0.770 342 L CB -0.319 41.779 42.059 0.066 0.000 0.914 342 L HN 0.317 nan 8.230 nan 0.000 0.439 343 M N -1.151 118.465 119.600 0.027 0.000 2.175 343 M HA -0.222 4.258 4.480 0.001 0.000 0.264 343 M C 2.281 178.584 176.300 0.004 0.000 1.063 343 M CA 1.662 56.979 55.300 0.027 0.000 1.119 343 M CB -0.281 32.335 32.600 0.026 0.000 1.377 343 M HN 0.245 nan 8.290 nan 0.000 0.415 344 Q N 0.136 119.921 119.800 -0.026 0.000 2.061 344 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 344 Q C 2.269 178.254 176.000 -0.025 0.000 0.984 344 Q CA 1.884 57.640 55.803 -0.079 0.000 0.846 344 Q CB -0.375 28.212 28.738 -0.251 0.000 0.902 344 Q HN 0.592 nan 8.270 nan 0.000 0.421 345 A N 0.848 123.643 122.820 -0.042 0.000 1.883 345 A HA -0.209 4.111 4.320 0.001 0.000 0.217 345 A C 2.064 179.605 177.584 -0.072 0.000 1.186 345 A CA 1.478 53.385 52.037 -0.217 0.000 0.624 345 A CB -0.753 17.732 19.000 -0.859 0.000 0.822 345 A HN 0.333 nan 8.150 nan 0.000 0.444 346 I N -0.292 120.274 120.570 -0.007 0.000 2.226 346 I HA -0.227 3.943 4.170 0.001 0.000 0.245 346 I C 2.856 179.038 176.117 0.108 0.000 1.100 346 I CA 1.617 62.993 61.300 0.126 0.000 1.374 346 I CB -0.196 37.888 38.000 0.139 0.000 1.057 346 I HN 0.461 nan 8.210 nan 0.000 0.413 347 S N 0.886 116.611 115.700 0.043 0.000 2.406 347 S HA -0.141 4.329 4.470 0.001 0.000 0.228 347 S C 2.027 176.618 174.600 -0.015 0.000 1.020 347 S CA 0.875 59.084 58.200 0.015 0.000 0.965 347 S CB -0.298 62.892 63.200 -0.016 0.000 0.798 347 S HN 0.342 nan 8.310 nan 0.000 0.488 348 L N 0.658 121.844 121.223 -0.062 0.000 2.027 348 L HA 0.316 4.657 4.340 0.001 0.000 0.206 348 L C 0.563 177.290 176.870 -0.238 0.000 1.074 348 L CA 1.638 56.353 54.840 -0.208 0.000 0.745 348 L CB -0.763 41.080 42.059 -0.360 0.000 0.898 348 L HN 0.372 nan 8.230 nan 0.000 0.433 349 F N 0.547 120.540 119.950 0.072 0.000 2.660 349 F HA 0.261 4.788 4.527 0.001 0.000 0.342 349 F C 0.766 176.628 175.800 0.103 0.000 1.195 349 F CA -0.287 57.791 58.000 0.129 0.000 1.300 349 F CB -0.430 38.695 39.000 0.207 0.000 1.616 349 F HN -0.125 nan 8.300 nan 0.000 0.592 350 S N 3.351 119.144 115.700 0.155 0.000 2.411 350 S HA 0.160 4.631 4.470 0.001 0.000 0.294 350 S C -1.320 173.347 174.600 0.113 0.000 1.115 350 S CA -1.123 57.147 58.200 0.117 0.000 1.071 350 S CB 1.007 64.242 63.200 0.059 0.000 0.967 350 S HN 0.205 nan 8.310 nan 0.000 0.488 351 P HA -0.082 nan 4.420 nan 0.000 0.223 351 P C 0.392 177.753 177.300 0.101 0.000 1.151 351 P CA 0.921 64.100 63.100 0.132 0.000 0.787 351 P CB -0.012 31.773 31.700 0.140 0.000 0.788 352 D N -1.394 119.047 120.400 0.068 0.000 2.336 352 D HA 0.003 4.644 4.640 0.001 0.000 0.228 352 D C 0.576 176.883 176.300 0.011 0.000 1.120 352 D CA -0.128 53.893 54.000 0.034 0.000 0.839 352 D CB -0.329 40.488 40.800 0.028 0.000 0.932 352 D HN -0.014 nan 8.370 nan 0.000 0.509 353 R N 1.267 121.773 120.500 0.011 0.000 2.641 353 R HA 0.319 4.659 4.340 0.001 0.000 0.269 353 R C -2.351 173.936 176.300 -0.023 0.000 1.074 353 R CA -1.693 54.400 56.100 -0.013 0.000 1.133 353 R CB -0.663 29.622 30.300 -0.026 0.000 1.029 353 R HN 0.079 nan 8.270 nan 0.000 0.488 354 P HA 0.107 nan 4.420 nan 0.000 0.271 354 P C 0.624 177.899 177.300 -0.042 0.000 1.216 354 P CA 0.451 63.529 63.100 -0.037 0.000 0.771 354 P CB 0.614 32.292 31.700 -0.036 0.000 0.864 355 G N 1.259 110.036 108.800 -0.038 0.000 2.195 355 G HA2 -0.206 3.755 3.960 0.001 0.000 0.246 355 G HA3 -0.206 3.755 3.960 0.001 0.000 0.246 355 G C 0.016 174.898 174.900 -0.030 0.000 0.984 355 G CA -0.216 44.862 45.100 -0.036 0.000 0.633 355 G HN 0.524 nan 8.290 nan 0.000 0.525 356 V N 2.101 122.003 119.914 -0.019 0.000 2.470 356 V HA 0.427 4.548 4.120 0.001 0.000 0.276 356 V C 1.712 177.826 176.094 0.034 0.000 1.040 356 V CA 0.387 62.692 62.300 0.008 0.000 1.008 356 V CB 1.294 33.137 31.823 0.034 0.000 0.990 356 V HN 0.306 nan 8.190 nan 0.000 0.477 357 L N 3.023 124.275 121.223 0.048 0.000 2.286 357 L HA 0.111 4.452 4.340 0.001 0.000 0.203 357 L C 1.725 178.703 176.870 0.181 0.000 1.068 357 L CA 0.428 55.322 54.840 0.090 0.000 0.811 357 L CB -0.224 41.860 42.059 0.042 0.000 0.989 357 L HN 0.550 nan 8.230 nan 0.000 0.467 358 Q N 1.531 121.390 119.800 0.098 0.000 2.294 358 Q HA -0.078 4.263 4.340 0.001 0.000 0.222 358 Q C 1.402 177.436 176.000 0.057 0.000 0.903 358 Q CA 0.056 55.893 55.803 0.055 0.000 0.966 358 Q CB -0.204 28.547 28.738 0.021 0.000 1.091 358 Q HN 0.607 nan 8.270 nan 0.000 0.438 359 H N -0.772 118.308 119.070 0.017 0.000 2.394 359 H HA -0.189 4.367 4.556 0.001 0.000 0.297 359 H C 1.642 176.990 175.328 0.032 0.000 1.113 359 H CA 1.532 57.596 56.048 0.027 0.000 1.277 359 H CB -0.014 29.760 29.762 0.019 0.000 1.370 359 H HN 0.095 nan 8.280 nan 0.000 0.506 360 R N 1.227 121.453 120.500 -0.456 0.000 2.066 360 R HA -0.015 4.326 4.340 0.001 0.000 0.232 360 R C 2.794 179.026 176.300 -0.113 0.000 1.131 360 R CA 1.381 57.310 56.100 -0.285 0.000 0.955 360 R CB -0.881 29.224 30.300 -0.325 0.000 0.851 360 R HN 0.267 nan 8.270 nan 0.000 0.432 361 V N -0.193 119.671 119.914 -0.084 0.000 2.255 361 V HA -0.258 3.862 4.120 0.001 0.000 0.247 361 V C 2.340 178.440 176.094 0.009 0.000 1.051 361 V CA 2.014 64.295 62.300 -0.032 0.000 1.018 361 V CB -0.587 31.231 31.823 -0.008 0.000 0.641 361 V HN 0.135 nan 8.190 nan 0.000 0.445 362 V N 0.555 120.509 119.914 0.067 0.000 2.392 362 V HA -0.331 3.789 4.120 0.001 0.000 0.249 362 V C 2.270 178.443 176.094 0.132 0.000 1.059 362 V CA 2.517 64.917 62.300 0.167 0.000 1.051 362 V CB -0.777 31.171 31.823 0.208 0.000 0.658 362 V HN 0.712 nan 8.190 nan 0.000 0.455 363 D N -0.861 119.584 120.400 0.075 0.000 2.144 363 D HA -0.182 4.459 4.640 0.001 0.000 0.200 363 D C 2.248 178.559 176.300 0.018 0.000 0.978 363 D CA 0.946 54.983 54.000 0.061 0.000 0.833 363 D CB 0.038 40.865 40.800 0.045 0.000 0.961 363 D HN 0.364 nan 8.370 nan 0.000 0.470 364 Q N -0.073 119.711 119.800 -0.026 0.000 2.119 364 Q HA -0.062 4.279 4.340 0.001 0.000 0.201 364 Q C 2.548 178.460 176.000 -0.146 0.000 0.972 364 Q CA 0.629 56.388 55.803 -0.074 0.000 0.847 364 Q CB -0.237 28.451 28.738 -0.083 0.000 0.903 364 Q HN 0.443 nan 8.270 nan 0.000 0.433 365 L N 0.569 121.691 121.223 -0.168 0.000 2.027 365 L HA -0.186 4.155 4.340 0.001 0.000 0.206 365 L C 2.756 179.503 176.870 -0.206 0.000 1.074 365 L CA 1.197 55.813 54.840 -0.373 0.000 0.745 365 L CB -0.489 41.301 42.059 -0.448 0.000 0.898 365 L HN 0.267 nan 8.230 nan 0.000 0.433 366 Q N 0.214 120.054 119.800 0.066 0.000 2.096 366 Q HA -0.297 4.043 4.340 0.001 0.000 0.204 366 Q C 2.171 178.254 176.000 0.139 0.000 0.982 366 Q CA 2.064 58.002 55.803 0.225 0.000 0.850 366 Q CB -0.037 28.837 28.738 0.227 0.000 0.901 366 Q HN 0.477 nan 8.270 nan 0.000 0.422 367 E N -0.535 119.687 120.200 0.038 0.000 2.110 367 E HA -0.226 4.125 4.350 0.001 0.000 0.193 367 E C 1.934 178.510 176.600 -0.039 0.000 0.988 367 E CA 0.885 57.299 56.400 0.024 0.000 0.804 367 E CB 0.178 29.877 29.700 -0.002 0.000 0.745 367 E HN 0.296 nan 8.360 nan 0.000 0.458 368 Q N -0.376 119.318 119.800 -0.176 0.000 2.224 368 Q HA -0.089 4.251 4.340 0.001 0.000 0.203 368 Q C 1.804 177.625 176.000 -0.298 0.000 0.970 368 Q CA 1.074 56.697 55.803 -0.300 0.000 0.865 368 Q CB -0.310 28.130 28.738 -0.498 0.000 0.922 368 Q HN 0.405 nan 8.270 nan 0.000 0.445 369 F N -0.105 119.791 119.950 -0.089 0.000 2.234 369 F HA -0.063 4.465 4.527 0.001 0.000 0.296 369 F C 2.254 178.081 175.800 0.045 0.000 1.089 369 F CA 0.629 58.610 58.000 -0.032 0.000 1.343 369 F CB -0.199 38.800 39.000 -0.002 0.000 1.040 369 F HN 0.060 nan 8.300 nan 0.000 0.498 370 A N 0.476 123.452 122.820 0.261 0.000 1.902 370 A HA -0.149 4.172 4.320 0.001 0.000 0.217 370 A C 2.125 179.777 177.584 0.113 0.000 1.181 370 A CA 1.508 53.727 52.037 0.303 0.000 0.623 370 A CB -1.033 18.168 19.000 0.334 0.000 0.818 370 A HN 0.373 nan 8.150 nan 0.000 0.443 371 I N -0.375 120.197 120.570 0.004 0.000 2.226 371 I HA -0.229 3.941 4.170 0.001 0.000 0.245 371 I C 2.580 178.640 176.117 -0.096 0.000 1.100 371 I CA 1.784 63.019 61.300 -0.108 0.000 1.374 371 I CB -0.455 37.492 38.000 -0.089 0.000 1.057 371 I HN 0.259 nan 8.210 nan 0.000 0.413 372 T N 1.043 115.581 114.554 -0.026 0.000 2.788 372 T HA -0.190 4.160 4.350 0.001 0.000 0.268 372 T C 1.813 176.562 174.700 0.081 0.000 1.044 372 T CA 1.361 63.477 62.100 0.026 0.000 1.139 372 T CB -0.317 68.584 68.868 0.054 0.000 0.867 372 T HN 0.192 nan 8.240 nan 0.000 0.454 373 L N 1.399 122.686 121.223 0.105 0.000 2.027 373 L HA 0.077 4.418 4.340 0.001 0.000 0.206 373 L C 2.340 179.257 176.870 0.079 0.000 1.074 373 L CA 1.876 56.812 54.840 0.161 0.000 0.745 373 L CB -0.592 41.627 42.059 0.267 0.000 0.898 373 L HN 0.057 nan 8.230 nan 0.000 0.433 374 K N -1.046 119.191 120.400 -0.271 0.000 2.103 374 K HA -0.163 4.157 4.320 0.001 0.000 0.207 374 K C 2.012 178.492 176.600 -0.200 0.000 1.048 374 K CA 1.742 57.700 56.287 -0.547 0.000 0.930 374 K CB -0.085 31.707 32.500 -1.179 0.000 0.716 374 K HN 0.424 nan 8.250 nan 0.000 0.444 375 S N -0.212 115.412 115.700 -0.126 0.000 2.371 375 S HA -0.136 4.335 4.470 0.001 0.000 0.224 375 S C 1.544 176.137 174.600 -0.011 0.000 1.029 375 S CA 1.007 59.169 58.200 -0.062 0.000 0.978 375 S CB -0.453 62.721 63.200 -0.043 0.000 0.833 375 S HN 0.440 nan 8.310 nan 0.000 0.466 376 Y N 2.418 122.698 120.300 -0.035 0.000 2.097 376 Y HA -0.185 4.366 4.550 0.001 0.000 0.282 376 Y C 1.914 177.804 175.900 -0.016 0.000 1.152 376 Y CA 1.439 59.538 58.100 -0.001 0.000 1.136 376 Y CB -0.510 37.968 38.460 0.030 0.000 0.975 376 Y HN 0.157 nan 8.280 nan 0.000 0.498 377 I N 0.295 120.924 120.570 0.097 0.000 2.208 377 I HA -0.332 3.838 4.170 0.001 0.000 0.245 377 I C 2.271 178.321 176.117 -0.111 0.000 1.097 377 I CA 1.943 63.243 61.300 0.001 0.000 1.363 377 I CB -0.449 37.609 38.000 0.097 0.000 1.051 377 I HN 0.313 nan 8.210 nan 0.000 0.413 378 E N -0.083 120.061 120.200 -0.094 0.000 2.153 378 E HA -0.201 4.150 4.350 0.001 0.000 0.194 378 E C 2.281 178.812 176.600 -0.115 0.000 0.988 378 E CA 1.526 57.870 56.400 -0.092 0.000 0.811 378 E CB -0.059 29.595 29.700 -0.078 0.000 0.746 378 E HN 0.555 nan 8.360 nan 0.000 0.466 379 C N 0.941 120.143 119.300 -0.164 0.000 2.541 379 C HA -0.058 4.403 4.460 0.001 0.000 0.282 379 C C 1.972 176.852 174.990 -0.184 0.000 1.263 379 C CA 0.645 59.562 59.018 -0.167 0.000 1.709 379 C CB -1.024 26.601 27.740 -0.192 0.000 2.097 379 C HN 0.508 nan 8.230 nan 0.000 0.480 380 N N 0.888 119.406 118.700 -0.304 0.000 2.461 380 N HA 0.002 4.742 4.740 0.001 0.000 0.188 380 N C 0.217 175.652 175.510 -0.125 0.000 1.134 380 N CA 0.411 53.326 53.050 -0.226 0.000 0.878 380 N CB -0.019 38.286 38.487 -0.303 0.000 0.972 380 N HN 0.640 nan 8.380 nan 0.000 0.456 381 R N 1.281 121.700 120.500 -0.135 0.000 3.026 381 R HA 0.219 4.559 4.340 0.001 0.000 0.317 381 R C -1.824 174.470 176.300 -0.009 0.000 1.278 381 R CA -1.246 54.798 56.100 -0.094 0.000 1.407 381 R CB 0.390 30.573 30.300 -0.195 0.000 1.368 381 R HN 0.072 nan 8.270 nan 0.000 0.612 382 P HA -0.227 nan 4.420 nan 0.000 0.217 382 P C -0.164 177.150 177.300 0.023 0.000 1.148 382 P CA 1.351 64.453 63.100 0.002 0.000 0.834 382 P CB 0.328 32.029 31.700 0.003 0.000 0.783 383 Q N 0.864 120.712 119.800 0.079 0.000 2.392 383 Q HA 0.100 4.441 4.340 0.001 0.000 0.262 383 Q C -1.391 174.621 176.000 0.020 0.000 1.003 383 Q CA -1.164 54.682 55.803 0.073 0.000 0.888 383 Q CB -0.588 28.226 28.738 0.127 0.000 1.260 383 Q HN 0.191 nan 8.270 nan 0.000 0.435 384 P HA -0.063 nan 4.420 nan 0.000 0.236 384 P C 0.195 177.419 177.300 -0.126 0.000 1.177 384 P CA 0.878 63.930 63.100 -0.080 0.000 0.773 384 P CB 0.226 31.890 31.700 -0.061 0.000 0.878 385 A N 0.161 122.864 122.820 -0.195 0.000 2.070 385 A HA -0.143 4.178 4.320 0.001 0.000 0.220 385 A C 1.333 178.555 177.584 -0.603 0.000 1.159 385 A CA 1.071 52.862 52.037 -0.409 0.000 0.656 385 A CB -1.147 17.533 19.000 -0.535 0.000 0.800 385 A HN 0.300 nan 8.150 nan 0.000 0.453 386 H N -0.619 118.430 119.070 -0.034 0.000 2.505 386 H HA 0.235 4.792 4.556 0.001 0.000 0.260 386 H C -0.331 174.946 175.328 -0.086 0.000 1.168 386 H CA -0.466 55.558 56.048 -0.039 0.000 0.945 386 H CB -0.068 29.674 29.762 -0.034 0.000 1.800 386 H HN 0.408 nan 8.280 nan 0.000 0.586 387 R N 0.156 120.592 120.500 -0.107 0.000 2.590 387 R HA 0.076 4.417 4.340 0.001 0.000 0.274 387 R C 0.143 176.287 176.300 -0.261 0.000 1.061 387 R CA 0.026 55.892 56.100 -0.390 0.000 1.081 387 R CB 0.274 30.177 30.300 -0.662 0.000 0.984 387 R HN 0.261 nan 8.270 nan 0.000 0.448 388 F N -0.871 119.122 119.950 0.072 0.000 2.914 388 F HA -0.312 4.215 4.527 0.001 0.000 0.304 388 F C 1.313 177.160 175.800 0.078 0.000 0.712 388 F CA -0.007 58.037 58.000 0.072 0.000 1.211 388 F CB -1.384 37.642 39.000 0.043 0.000 1.515 388 F HN 0.471 nan 8.300 nan 0.000 0.350 389 L N 0.539 121.869 121.223 0.178 0.000 1.997 389 L HA -0.221 4.119 4.340 0.001 0.000 0.216 389 L C 2.370 179.332 176.870 0.153 0.000 1.074 389 L CA 2.597 57.526 54.840 0.148 0.000 0.763 389 L CB -0.994 41.137 42.059 0.120 0.000 0.890 389 L HN 0.307 nan 8.230 nan 0.000 0.434 390 F N -0.412 119.577 119.950 0.066 0.000 2.091 390 F HA -0.265 4.263 4.527 0.001 0.000 0.299 390 F C 2.135 177.979 175.800 0.074 0.000 1.103 390 F CA 1.983 60.020 58.000 0.062 0.000 1.228 390 F CB -0.494 38.544 39.000 0.064 0.000 0.984 390 F HN 0.094 nan 8.300 nan 0.000 0.477 391 L N -0.127 121.058 121.223 -0.063 0.000 2.093 391 L HA -0.195 4.145 4.340 0.001 0.000 0.208 391 L C 2.447 179.240 176.870 -0.128 0.000 1.085 391 L CA 1.451 56.195 54.840 -0.160 0.000 0.755 391 L CB -0.691 41.400 42.059 0.054 0.000 0.904 391 L HN 0.084 nan 8.230 nan 0.000 0.435 392 K N 0.331 120.714 120.400 -0.028 0.000 2.057 392 K HA -0.127 4.194 4.320 0.001 0.000 0.207 392 K C 2.068 178.626 176.600 -0.070 0.000 1.049 392 K CA 1.261 57.534 56.287 -0.024 0.000 0.931 392 K CB -0.177 32.337 32.500 0.024 0.000 0.714 392 K HN 0.205 nan 8.250 nan 0.000 0.440 393 I N 0.894 121.405 120.570 -0.098 0.000 2.127 393 I HA -0.313 3.857 4.170 0.001 0.000 0.241 393 I C 2.352 178.392 176.117 -0.129 0.000 1.075 393 I CA 1.063 62.298 61.300 -0.108 0.000 1.334 393 I CB -0.233 37.714 38.000 -0.089 0.000 1.040 393 I HN 0.189 nan 8.210 nan 0.000 0.405 394 M N 0.307 119.745 119.600 -0.271 0.000 2.149 394 M HA -0.186 4.294 4.480 0.001 0.000 0.261 394 M C 2.538 178.775 176.300 -0.106 0.000 1.064 394 M CA 1.989 57.144 55.300 -0.242 0.000 1.102 394 M CB -1.494 30.845 32.600 -0.435 0.000 1.369 394 M HN 0.327 nan 8.290 nan 0.000 0.408 395 A N -0.120 122.646 122.820 -0.089 0.000 1.969 395 A HA -0.093 4.228 4.320 0.001 0.000 0.218 395 A C 2.233 179.838 177.584 0.034 0.000 1.169 395 A CA 1.148 53.169 52.037 -0.027 0.000 0.635 395 A CB -0.415 18.567 19.000 -0.029 0.000 0.810 395 A HN 0.450 nan 8.150 nan 0.000 0.445 396 M N -0.506 119.123 119.600 0.048 0.000 2.132 396 M HA -0.055 4.426 4.480 0.001 0.000 0.263 396 M C 2.103 178.563 176.300 0.266 0.000 1.065 396 M CA 1.208 56.617 55.300 0.183 0.000 1.122 396 M CB -0.919 31.723 32.600 0.071 0.000 1.365 396 M HN 0.364 nan 8.290 nan 0.000 0.411 397 L N -0.277 121.024 121.223 0.129 0.000 2.127 397 L HA -0.196 4.145 4.340 0.001 0.000 0.211 397 L C 2.500 179.399 176.870 0.049 0.000 1.089 397 L CA 1.207 56.096 54.840 0.081 0.000 0.757 397 L CB -0.999 41.083 42.059 0.039 0.000 0.899 397 L HN 0.342 nan 8.230 nan 0.000 0.434 398 T N -1.338 113.243 114.554 0.045 0.000 2.857 398 T HA -0.165 4.185 4.350 0.001 0.000 0.266 398 T C 1.756 176.479 174.700 0.038 0.000 1.048 398 T CA 1.224 63.343 62.100 0.031 0.000 1.139 398 T CB -0.007 68.873 68.868 0.021 0.000 0.874 398 T HN 0.220 nan 8.240 nan 0.000 0.455 399 E N 1.308 121.553 120.200 0.076 0.000 2.051 399 E HA -0.086 4.265 4.350 0.001 0.000 0.192 399 E C 1.999 178.600 176.600 0.002 0.000 0.991 399 E CA 0.851 57.306 56.400 0.091 0.000 0.799 399 E CB -0.683 29.140 29.700 0.206 0.000 0.748 399 E HN 0.280 nan 8.360 nan 0.000 0.449 400 L N 1.061 122.236 121.223 -0.081 0.000 2.079 400 L HA -0.111 4.230 4.340 0.001 0.000 0.210 400 L C 2.489 179.290 176.870 -0.116 0.000 1.081 400 L CA 2.004 56.651 54.840 -0.322 0.000 0.752 400 L CB -0.528 41.268 42.059 -0.438 0.000 0.896 400 L HN 0.128 nan 8.230 nan 0.000 0.433 401 R N -1.493 118.980 120.500 -0.045 0.000 2.120 401 R HA -0.147 4.194 4.340 0.001 0.000 0.234 401 R C 2.448 178.740 176.300 -0.014 0.000 1.123 401 R CA 1.373 57.465 56.100 -0.013 0.000 0.975 401 R CB -0.247 30.053 30.300 -0.000 0.000 0.866 401 R HN 0.480 nan 8.270 nan 0.000 0.446 402 S N 0.304 115.998 115.700 -0.011 0.000 2.371 402 S HA -0.044 4.426 4.470 0.001 0.000 0.224 402 S C 1.900 176.494 174.600 -0.009 0.000 1.029 402 S CA 0.991 59.189 58.200 -0.004 0.000 0.978 402 S CB -0.106 63.102 63.200 0.013 0.000 0.833 402 S HN 0.356 nan 8.310 nan 0.000 0.466 403 I N 2.139 122.700 120.570 -0.014 0.000 2.286 403 I HA -0.163 4.008 4.170 0.001 0.000 0.248 403 I C 2.561 178.623 176.117 -0.092 0.000 1.115 403 I CA 1.049 62.350 61.300 0.002 0.000 1.392 403 I CB -0.562 37.421 38.000 -0.028 0.000 1.065 403 I HN 0.353 nan 8.210 nan 0.000 0.418 404 N N 1.697 120.336 118.700 -0.102 0.000 2.043 404 N HA -0.200 4.540 4.740 0.001 0.000 0.193 404 N C 1.900 177.264 175.510 -0.242 0.000 1.037 404 N CA 2.159 55.057 53.050 -0.253 0.000 0.851 404 N CB -0.221 38.278 38.487 0.019 0.000 1.027 404 N HN 0.349 nan 8.380 nan 0.000 0.422 405 A N 0.924 123.682 122.820 -0.104 0.000 1.865 405 A HA -0.252 4.068 4.320 0.001 0.000 0.217 405 A C 2.167 179.699 177.584 -0.086 0.000 1.191 405 A CA 2.344 54.336 52.037 -0.074 0.000 0.623 405 A CB -0.987 17.989 19.000 -0.039 0.000 0.826 405 A HN 0.727 nan 8.150 nan 0.000 0.444 406 Q N -1.339 118.424 119.800 -0.062 0.000 2.084 406 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 406 Q C 1.921 177.851 176.000 -0.118 0.000 0.978 406 Q CA 1.612 57.382 55.803 -0.056 0.000 0.844 406 Q CB -0.661 28.075 28.738 -0.003 0.000 0.898 406 Q HN 0.824 nan 8.270 nan 0.000 0.426 407 H N 0.139 119.027 119.070 -0.302 0.000 2.462 407 H HA 0.010 4.567 4.556 0.001 0.000 0.292 407 H C 1.640 176.734 175.328 -0.390 0.000 1.049 407 H CA 1.455 57.274 56.048 -0.382 0.000 1.334 407 H CB 0.405 29.782 29.762 -0.642 0.000 1.404 407 H HN 0.367 nan 8.280 nan 0.000 0.544 408 T N 0.901 115.295 114.554 -0.268 0.000 2.821 408 T HA -0.110 4.241 4.350 0.001 0.000 0.267 408 T C 2.059 176.674 174.700 -0.141 0.000 1.046 408 T CA 0.742 62.717 62.100 -0.208 0.000 1.139 408 T CB 0.073 68.906 68.868 -0.059 0.000 0.871 408 T HN 0.275 nan 8.240 nan 0.000 0.454 409 Q N 1.269 120.999 119.800 -0.118 0.000 2.020 409 Q HA 0.002 4.343 4.340 0.001 0.000 0.202 409 Q C 2.533 178.468 176.000 -0.108 0.000 0.982 409 Q CA 1.419 57.167 55.803 -0.092 0.000 0.838 409 Q CB -0.409 28.281 28.738 -0.079 0.000 0.899 409 Q HN 0.507 nan 8.270 nan 0.000 0.423 410 R N 0.257 120.668 120.500 -0.147 0.000 2.094 410 R HA -0.186 4.155 4.340 0.001 0.000 0.239 410 R C 2.356 178.594 176.300 -0.102 0.000 1.137 410 R CA 1.466 57.477 56.100 -0.148 0.000 0.943 410 R CB -0.715 29.442 30.300 -0.238 0.000 0.850 410 R HN 0.183 nan 8.270 nan 0.000 0.433 411 L N 1.259 122.410 121.223 -0.119 0.000 2.079 411 L HA -0.158 4.183 4.340 0.001 0.000 0.210 411 L C 1.930 178.766 176.870 -0.057 0.000 1.081 411 L CA 1.653 56.449 54.840 -0.074 0.000 0.752 411 L CB -0.348 41.576 42.059 -0.226 0.000 0.896 411 L HN 0.171 nan 8.230 nan 0.000 0.433 412 L N -1.090 120.085 121.223 -0.079 0.000 2.072 412 L HA -0.150 4.191 4.340 0.001 0.000 0.205 412 L C 2.777 179.615 176.870 -0.054 0.000 1.079 412 L CA 1.149 55.953 54.840 -0.060 0.000 0.752 412 L CB -0.394 41.635 42.059 -0.050 0.000 0.906 412 L HN 0.234 nan 8.230 nan 0.000 0.436 413 R N 0.122 120.585 120.500 -0.062 0.000 2.073 413 R HA -0.142 4.198 4.340 0.001 0.000 0.234 413 R C 2.237 178.481 176.300 -0.093 0.000 1.134 413 R CA 1.446 57.501 56.100 -0.074 0.000 0.952 413 R CB -0.376 29.876 30.300 -0.080 0.000 0.850 413 R HN 0.280 nan 8.270 nan 0.000 0.433 414 I N 0.297 120.828 120.570 -0.065 0.000 2.252 414 I HA -0.261 3.910 4.170 0.001 0.000 0.245 414 I C 2.567 178.664 176.117 -0.033 0.000 1.102 414 I CA 1.146 62.401 61.300 -0.075 0.000 1.385 414 I CB -0.190 37.812 38.000 0.003 0.000 1.064 414 I HN 0.123 nan 8.210 nan 0.000 0.414 415 Q N 0.933 120.757 119.800 0.039 0.000 2.224 415 Q HA -0.236 4.104 4.340 0.001 0.000 0.203 415 Q C 1.689 177.664 176.000 -0.042 0.000 0.970 415 Q CA 1.627 57.435 55.803 0.008 0.000 0.865 415 Q CB -0.179 28.509 28.738 -0.084 0.000 0.922 415 Q HN 0.412 nan 8.270 nan 0.000 0.445 416 D N -0.144 120.223 120.400 -0.056 0.000 2.078 416 D HA -0.140 4.501 4.640 0.001 0.000 0.193 416 D C 1.698 177.963 176.300 -0.058 0.000 0.990 416 D CA 1.427 55.395 54.000 -0.053 0.000 0.827 416 D CB -0.152 40.616 40.800 -0.054 0.000 0.975 416 D HN 0.410 nan 8.370 nan 0.000 0.451 417 I N -1.260 119.243 120.570 -0.112 0.000 2.439 417 I HA -0.145 4.025 4.170 0.001 0.000 0.251 417 I C 0.790 176.847 176.117 -0.100 0.000 1.139 417 I CA 0.782 62.001 61.300 -0.134 0.000 1.438 417 I CB 0.150 37.907 38.000 -0.404 0.000 1.085 417 I HN 0.160 nan 8.210 nan 0.000 0.427 418 H N 0.847 119.723 119.070 -0.324 0.000 2.750 418 H HA 0.260 4.817 4.556 0.001 0.000 0.261 418 H C -2.678 172.561 175.328 -0.148 0.000 1.387 418 H CA -1.730 54.087 56.048 -0.385 0.000 1.557 418 H CB 0.990 30.086 29.762 -1.111 0.000 1.756 418 H HN -0.121 nan 8.280 nan 0.000 0.580 419 P HA -0.046 nan 4.420 nan 0.000 0.262 419 P C 0.086 177.449 177.300 0.105 0.000 1.182 419 P CA 0.515 63.603 63.100 -0.020 0.000 0.761 419 P CB -0.045 31.605 31.700 -0.082 0.000 0.795 420 F N 0.670 120.592 119.950 -0.046 0.000 3.043 420 F HA 0.490 5.018 4.527 0.001 0.000 0.400 420 F C 0.247 176.065 175.800 0.029 0.000 1.022 420 F CA -0.574 57.430 58.000 0.007 0.000 1.005 420 F CB -0.429 38.610 39.000 0.065 0.000 1.338 420 F HN 0.217 nan 8.300 nan 0.000 0.543 421 A N 2.687 125.022 122.820 -0.807 0.000 2.498 421 A HA 0.471 4.792 4.320 0.001 0.000 0.239 421 A C 0.814 178.296 177.584 -0.170 0.000 1.068 421 A CA 0.529 52.226 52.037 -0.567 0.000 0.766 421 A CB -0.246 18.466 19.000 -0.480 0.000 1.003 421 A HN 0.523 nan 8.150 nan 0.000 0.497 422 T N 0.478 115.007 114.554 -0.042 0.000 2.813 422 T HA 0.353 4.704 4.350 0.001 0.000 0.297 422 T C -1.967 172.752 174.700 0.033 0.000 1.036 422 T CA -1.075 61.047 62.100 0.037 0.000 1.044 422 T CB 0.468 69.397 68.868 0.102 0.000 0.993 422 T HN 0.345 nan 8.240 nan 0.000 0.535 423 P HA -0.025 nan 4.420 nan 0.000 0.218 423 P C 1.586 178.915 177.300 0.049 0.000 1.149 423 P CA 0.241 63.360 63.100 0.032 0.000 0.817 423 P CB -0.031 31.689 31.700 0.033 0.000 0.785 424 L N -1.609 119.660 121.223 0.076 0.000 2.109 424 L HA -0.031 4.310 4.340 0.001 0.000 0.207 424 L C 2.167 179.083 176.870 0.076 0.000 1.086 424 L CA 1.829 56.716 54.840 0.079 0.000 0.760 424 L CB -1.067 41.057 42.059 0.109 0.000 0.910 424 L HN -0.110 nan 8.230 nan 0.000 0.437 425 M N -1.230 118.461 119.600 0.153 0.000 2.159 425 M HA -0.220 4.261 4.480 0.001 0.000 0.263 425 M C 2.221 178.641 176.300 0.199 0.000 1.063 425 M CA 1.674 57.129 55.300 0.259 0.000 1.110 425 M CB -0.223 32.532 32.600 0.259 0.000 1.374 425 M HN 0.353 nan 8.290 nan 0.000 0.411 426 Q N -0.207 119.642 119.800 0.081 0.000 2.119 426 Q HA -0.160 4.181 4.340 0.001 0.000 0.201 426 Q C 1.836 177.861 176.000 0.042 0.000 0.972 426 Q CA 1.193 57.023 55.803 0.045 0.000 0.847 426 Q CB -0.043 28.694 28.738 -0.001 0.000 0.903 426 Q HN 0.558 nan 8.270 nan 0.000 0.433 427 E N 0.535 120.757 120.200 0.038 0.000 2.028 427 E HA -0.152 4.199 4.350 0.001 0.000 0.191 427 E C 2.024 178.633 176.600 0.015 0.000 0.988 427 E CA 0.796 57.256 56.400 0.101 0.000 0.799 427 E CB 0.002 29.769 29.700 0.112 0.000 0.755 427 E HN 0.288 nan 8.360 nan 0.000 0.447 428 L N -0.360 120.738 121.223 -0.208 0.000 2.046 428 L HA -0.151 4.190 4.340 0.001 0.000 0.208 428 L C 1.775 178.212 176.870 -0.722 0.000 1.077 428 L CA 1.108 55.594 54.840 -0.590 0.000 0.747 428 L CB -0.154 41.323 42.059 -0.971 0.000 0.896 428 L HN 0.124 nan 8.230 nan 0.000 0.432 429 F N -0.457 119.424 119.950 -0.115 0.000 2.727 429 F HA 0.301 4.828 4.527 0.001 0.000 0.302 429 F C 1.429 177.192 175.800 -0.062 0.000 1.097 429 F CA 0.173 58.113 58.000 -0.100 0.000 1.330 429 F CB -0.024 38.911 39.000 -0.108 0.000 1.084 429 F HN 0.080 nan 8.300 nan 0.000 0.578 430 G N 2.206 111.043 108.800 0.061 0.000 2.422 430 G HA2 -0.273 3.688 3.960 0.001 0.000 0.290 430 G HA3 -0.273 3.688 3.960 0.001 0.000 0.290 430 G C -0.326 174.594 174.900 0.033 0.000 1.059 430 G CA -0.067 45.063 45.100 0.050 0.000 1.242 430 G HN 0.354 nan 8.290 nan 0.000 0.520 445 L N 1.502 122.729 121.223 0.007 0.000 2.079 445 L HA -0.055 4.285 4.340 0.001 0.000 0.210 445 L C 3.012 179.977 176.870 0.159 0.000 1.081 445 L CA 2.121 57.039 54.840 0.129 0.000 0.752 445 L CB -0.936 41.165 42.059 0.071 0.000 0.896 445 L HN 0.628 nan 8.230 nan 0.000 0.433 446 T N -2.409 112.121 114.554 -0.040 0.000 2.929 446 T HA -0.229 4.122 4.350 0.001 0.000 0.271 446 T C 1.650 176.271 174.700 -0.133 0.000 1.085 446 T CA 1.649 63.636 62.100 -0.189 0.000 1.125 446 T CB -0.120 68.430 68.868 -0.530 0.000 0.874 446 T HN 0.433 nan 8.240 nan 0.000 0.494 447 E N 0.684 120.827 120.200 -0.096 0.000 2.051 447 E HA 0.011 4.362 4.350 0.001 0.000 0.189 447 E C 2.274 178.807 176.600 -0.111 0.000 0.979 447 E CA 0.519 56.869 56.400 -0.082 0.000 0.803 447 E CB 0.143 29.797 29.700 -0.076 0.000 0.761 447 E HN 0.621 nan 8.360 nan 0.000 0.451 448 R N -0.666 119.702 120.500 -0.220 0.000 2.310 448 R HA 0.090 4.430 4.340 0.001 0.000 0.202 448 R C 0.064 176.056 176.300 -0.513 0.000 0.933 448 R CA 0.389 56.271 56.100 -0.364 0.000 1.054 448 R CB -0.000 30.032 30.300 -0.446 0.000 0.985 448 R HN 0.169 nan 8.270 nan 0.000 0.489 449 H N 0.221 119.270 119.070 -0.035 0.000 2.471 449 H HA 0.252 4.808 4.556 0.001 0.000 0.234 449 H C 0.226 175.567 175.328 0.021 0.000 1.388 449 H CA -0.508 55.526 56.048 -0.024 0.000 1.198 449 H CB 0.736 30.471 29.762 -0.044 0.000 1.714 449 H HN 0.035 nan 8.280 nan 0.000 0.536 450 K N 0.593 121.045 120.400 0.088 0.000 2.148 450 K HA -0.059 4.262 4.320 0.001 0.000 0.204 450 K C 1.309 177.973 176.600 0.108 0.000 1.050 450 K CA 1.121 57.473 56.287 0.108 0.000 0.942 450 K CB 0.356 32.891 32.500 0.058 0.000 0.724 450 K HN 0.447 nan 8.250 nan 0.000 0.446 451 I N 1.336 121.955 120.570 0.082 0.000 2.202 451 I HA -0.242 3.928 4.170 0.001 0.000 0.242 451 I C 2.449 178.606 176.117 0.065 0.000 1.091 451 I CA 1.104 62.442 61.300 0.062 0.000 1.368 451 I CB -0.434 37.598 38.000 0.053 0.000 1.058 451 I HN 0.085 nan 8.210 nan 0.000 0.410 452 L N 0.192 121.464 121.223 0.082 0.000 2.017 452 L HA -0.278 4.063 4.340 0.001 0.000 0.208 452 L C 2.853 179.789 176.870 0.109 0.000 1.073 452 L CA 1.583 56.463 54.840 0.065 0.000 0.745 452 L CB -0.789 41.291 42.059 0.035 0.000 0.894 452 L HN 0.324 nan 8.230 nan 0.000 0.432 453 H N 0.203 119.289 119.070 0.027 0.000 2.352 453 H HA -0.213 4.344 4.556 0.001 0.000 0.299 453 H C 2.360 177.697 175.328 0.016 0.000 1.097 453 H CA 1.996 58.056 56.048 0.021 0.000 1.311 453 H CB -0.022 29.756 29.762 0.026 0.000 1.377 453 H HN 0.101 nan 8.280 nan 0.000 0.504 454 R N -0.060 120.416 120.500 -0.041 0.000 2.070 454 R HA -0.092 4.249 4.340 0.001 0.000 0.233 454 R C 2.522 178.783 176.300 -0.065 0.000 1.137 454 R CA 1.626 57.663 56.100 -0.105 0.000 0.945 454 R CB -0.350 29.928 30.300 -0.036 0.000 0.845 454 R HN 0.373 nan 8.270 nan 0.000 0.430 455 L N 0.936 122.149 121.223 -0.016 0.000 2.043 455 L HA -0.239 4.102 4.340 0.001 0.000 0.212 455 L C 2.553 179.419 176.870 -0.006 0.000 1.075 455 L CA 1.327 56.162 54.840 -0.009 0.000 0.752 455 L CB -0.534 41.527 42.059 0.002 0.000 0.891 455 L HN 0.290 nan 8.230 nan 0.000 0.432 456 L N -0.787 120.444 121.223 0.014 0.000 2.131 456 L HA -0.225 4.116 4.340 0.001 0.000 0.210 456 L C 2.633 179.507 176.870 0.006 0.000 1.092 456 L CA 1.210 56.075 54.840 0.042 0.000 0.759 456 L CB -0.439 41.678 42.059 0.096 0.000 0.903 456 L HN 0.404 nan 8.230 nan 0.000 0.435 457 Q N -0.339 119.425 119.800 -0.059 0.000 2.269 457 Q HA -0.004 4.336 4.340 0.001 0.000 0.201 457 Q C 0.292 176.260 176.000 -0.054 0.000 0.946 457 Q CA 0.212 55.967 55.803 -0.081 0.000 0.877 457 Q CB 0.207 28.836 28.738 -0.182 0.000 0.963 457 Q HN 0.537 nan 8.270 nan 0.000 0.472 458 E N 0.630 120.802 120.200 -0.047 0.000 2.398 458 E HA 0.154 4.504 4.350 0.001 0.000 0.263 458 E C 0.036 176.624 176.600 -0.021 0.000 1.046 458 E CA -0.346 56.035 56.400 -0.032 0.000 0.908 458 E CB 0.549 30.233 29.700 -0.027 0.000 0.963 458 E HN 0.165 nan 8.360 nan 0.000 0.431 459 G N 1.572 110.361 108.800 -0.019 0.000 2.442 459 G HA2 0.159 4.120 3.960 0.001 0.000 0.249 459 G HA3 0.159 4.120 3.960 0.001 0.000 0.249 459 G C -0.107 174.783 174.900 -0.017 0.000 1.263 459 G CA -0.535 44.556 45.100 -0.015 0.000 0.846 459 G HN 0.389 nan 8.290 nan 0.000 0.555 460 S N 0.000 115.690 115.700 -0.017 0.000 2.498 460 S HA 0.000 4.471 4.470 0.001 0.000 0.327 460 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 460 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 460 S HN 0.000 nan 8.310 nan 0.000 0.517