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 1skx_1_A DATA FIRST_RESID 143 DATA SEQUENCE LTEEQRMMIR ELMDAQMKTF DTTFSHFKNF RLPGVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXKVS LQLRGEDGSV WNYKPPXXXX XXXIFSLLPH DATA SEQUENCE MADMSTYMFK GIISFAKVIS YFRDLPIEDQ ISLLKGAAFE LCQLRFNTVF DATA SEQUENCE NAETGTWECG RLSYCLEXXX XXXXXLLLEP MLKFHYMLKK LQLHEEEYVL DATA SEQUENCE MQAISLFSPD RPGVLQHRVV DQLQEQFAIT LKSYIECNRP QPAHRFLFLK DATA SEQUENCE IMAMLTELRS INAQHTQRLL RIQDIHPFAT PLMQELFGI 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 143 L HA 0.000 nan 4.340 nan 0.000 0.249 143 L C 0.000 176.875 176.870 0.008 0.000 1.165 143 L CA 0.000 54.843 54.840 0.006 0.000 0.813 143 L CB 0.000 42.077 42.059 0.030 0.000 0.961 144 T N -1.450 113.108 114.554 0.006 0.000 2.788 144 T HA 0.308 4.657 4.350 -0.000 0.000 0.287 144 T C 0.935 175.645 174.700 0.016 0.000 1.007 144 T CA 0.104 62.207 62.100 0.005 0.000 1.005 144 T CB 1.187 70.053 68.868 -0.004 0.000 1.012 144 T HN 0.630 nan 8.240 nan 0.000 0.530 145 E N 0.164 120.373 120.200 0.015 0.000 2.110 145 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 145 E C 2.006 178.623 176.600 0.029 0.000 0.988 145 E CA 1.766 58.180 56.400 0.023 0.000 0.804 145 E CB -0.354 29.356 29.700 0.017 0.000 0.745 145 E HN 0.874 nan 8.360 nan 0.000 0.458 146 E N -0.202 120.010 120.200 0.020 0.000 2.077 146 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 146 E C 2.021 178.639 176.600 0.030 0.000 0.989 146 E CA 1.161 57.576 56.400 0.025 0.000 0.800 146 E CB -0.031 29.673 29.700 0.006 0.000 0.746 146 E HN 0.390 nan 8.360 nan 0.000 0.452 147 Q N -0.268 119.543 119.800 0.019 0.000 2.224 147 Q HA -0.123 4.216 4.340 -0.000 0.000 0.203 147 Q C 2.161 178.201 176.000 0.066 0.000 0.970 147 Q CA 1.102 56.920 55.803 0.026 0.000 0.865 147 Q CB 0.048 28.800 28.738 0.024 0.000 0.922 147 Q HN 0.166 nan 8.270 nan 0.000 0.445 148 R N -0.194 120.347 120.500 0.067 0.000 2.093 148 R HA 0.055 4.395 4.340 -0.000 0.000 0.224 148 R C 2.061 178.415 176.300 0.090 0.000 1.101 148 R CA 1.034 57.185 56.100 0.085 0.000 0.979 148 R CB 0.007 30.348 30.300 0.069 0.000 0.877 148 R HN 0.245 nan 8.270 nan 0.000 0.441 149 M N -0.162 119.488 119.600 0.083 0.000 2.394 149 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 149 M C 2.244 178.632 176.300 0.145 0.000 1.073 149 M CA 1.207 56.564 55.300 0.096 0.000 1.111 149 M CB -0.028 32.619 32.600 0.078 0.000 1.401 149 M HN 0.194 nan 8.290 nan 0.000 0.448 150 M N 0.578 120.265 119.600 0.145 0.000 2.156 150 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 150 M C 1.890 178.297 176.300 0.179 0.000 1.067 150 M CA 1.639 57.046 55.300 0.178 0.000 1.131 150 M CB 0.090 32.715 32.600 0.041 0.000 1.368 150 M HN 0.183 nan 8.290 nan 0.000 0.416 151 I N -0.550 120.102 120.570 0.136 0.000 2.353 151 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 151 I C 2.443 178.635 176.117 0.125 0.000 1.119 151 I CA 0.694 62.065 61.300 0.117 0.000 1.417 151 I CB -0.407 37.652 38.000 0.099 0.000 1.078 151 I HN 0.272 nan 8.210 nan 0.000 0.421 152 R N 1.578 122.153 120.500 0.125 0.000 2.092 152 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 152 R C 2.033 178.406 176.300 0.123 0.000 1.119 152 R CA 1.741 57.909 56.100 0.113 0.000 0.970 152 R CB -0.442 29.916 30.300 0.097 0.000 0.864 152 R HN 0.320 nan 8.270 nan 0.000 0.440 153 E N -0.403 119.888 120.200 0.152 0.000 2.150 153 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 153 E C 1.507 178.202 176.600 0.157 0.000 0.985 153 E CA 1.018 57.515 56.400 0.161 0.000 0.814 153 E CB -0.288 29.559 29.700 0.245 0.000 0.752 153 E HN 0.284 nan 8.360 nan 0.000 0.466 154 L N -0.090 121.239 121.223 0.177 0.000 2.095 154 L HA 0.028 4.368 4.340 -0.000 0.000 0.204 154 L C 2.179 179.188 176.870 0.232 0.000 1.080 154 L CA 1.353 56.303 54.840 0.182 0.000 0.759 154 L CB -0.571 41.586 42.059 0.164 0.000 0.914 154 L HN 0.283 nan 8.230 nan 0.000 0.439 155 M N -0.915 118.786 119.600 0.169 0.000 2.175 155 M HA -0.178 4.301 4.480 -0.000 0.000 0.264 155 M C 1.990 178.376 176.300 0.144 0.000 1.063 155 M CA 1.346 56.736 55.300 0.149 0.000 1.119 155 M CB -1.132 31.536 32.600 0.113 0.000 1.377 155 M HN 0.361 nan 8.290 nan 0.000 0.415 156 D N 0.204 120.681 120.400 0.128 0.000 2.144 156 D HA -0.085 4.554 4.640 -0.000 0.000 0.200 156 D C 1.676 178.051 176.300 0.124 0.000 0.978 156 D CA 1.398 55.461 54.000 0.105 0.000 0.833 156 D CB 0.384 41.234 40.800 0.083 0.000 0.961 156 D HN 0.269 nan 8.370 nan 0.000 0.470 157 A N 0.337 123.247 122.820 0.151 0.000 1.968 157 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 157 A C 2.185 179.997 177.584 0.379 0.000 1.169 157 A CA 1.505 53.643 52.037 0.168 0.000 0.638 157 A CB -0.512 18.446 19.000 -0.070 0.000 0.812 157 A HN 0.269 nan 8.150 nan 0.000 0.446 158 Q N 0.014 120.055 119.800 0.402 0.000 1.990 158 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 158 Q C 2.058 178.164 176.000 0.177 0.000 0.980 158 Q CA 2.379 58.330 55.803 0.247 0.000 0.832 158 Q CB -0.501 28.330 28.738 0.155 0.000 0.897 158 Q HN 0.716 nan 8.270 nan 0.000 0.427 159 M N -0.726 118.953 119.600 0.132 0.000 2.279 159 M HA -0.021 4.458 4.480 -0.000 0.000 0.264 159 M C 1.377 177.712 176.300 0.059 0.000 1.062 159 M CA 1.723 57.065 55.300 0.070 0.000 1.099 159 M CB -0.062 32.566 32.600 0.047 0.000 1.394 159 M HN -0.035 nan 8.290 nan 0.000 0.426 160 K N 0.173 120.624 120.400 0.086 0.000 2.167 160 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 160 K C 1.614 178.252 176.600 0.063 0.000 1.052 160 K CA 1.585 57.913 56.287 0.068 0.000 0.956 160 K CB -0.042 32.502 32.500 0.073 0.000 0.735 160 K HN 0.705 nan 8.250 nan 0.000 0.451 161 T N -2.686 111.924 114.554 0.093 0.000 3.044 161 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 161 T C 0.068 174.786 174.700 0.030 0.000 1.019 161 T CA -0.550 61.583 62.100 0.056 0.000 0.921 161 T CB -0.089 68.835 68.868 0.093 0.000 1.053 161 T HN 0.051 nan 8.240 nan 0.000 0.533 162 F N 2.678 122.527 119.950 -0.168 0.000 2.325 162 F HA 0.392 4.919 4.527 -0.001 0.000 0.369 162 F C -0.575 175.066 175.800 -0.266 0.000 1.095 162 F CA -1.286 56.554 58.000 -0.267 0.000 1.082 162 F CB 0.843 39.688 39.000 -0.260 0.000 1.289 162 F HN -0.032 nan 8.300 nan 0.000 0.462 163 D N 4.551 124.894 120.400 -0.095 0.000 2.551 163 D HA 0.006 4.646 4.640 -0.000 0.000 0.223 163 D C 1.573 177.573 176.300 -0.499 0.000 1.144 163 D CA 0.001 53.828 54.000 -0.288 0.000 1.025 163 D CB 0.726 41.398 40.800 -0.214 0.000 1.085 163 D HN 0.647 nan 8.370 nan 0.000 0.506 164 T N -1.031 113.090 114.554 -0.722 0.000 2.869 164 T HA -0.252 4.098 4.350 -0.000 0.000 0.270 164 T C 1.598 176.212 174.700 -0.144 0.000 1.082 164 T CA 1.789 63.449 62.100 -0.733 0.000 1.123 164 T CB -0.460 67.984 68.868 -0.706 0.000 0.856 164 T HN 0.360 nan 8.240 nan 0.000 0.499 165 T N -2.052 112.474 114.554 -0.047 0.000 3.069 165 T HA 0.322 4.672 4.350 -0.000 0.000 0.252 165 T C 0.656 175.587 174.700 0.385 0.000 1.053 165 T CA -0.610 61.593 62.100 0.171 0.000 0.964 165 T CB -1.003 67.906 68.868 0.069 0.000 1.005 165 T HN 0.386 nan 8.240 nan 0.000 0.532 166 F N 1.645 121.644 119.950 0.082 0.000 3.004 166 F HA -0.254 4.272 4.527 -0.001 0.000 0.264 166 F C 1.539 177.427 175.800 0.147 0.000 0.979 166 F CA 0.306 58.406 58.000 0.168 0.000 0.896 166 F CB -2.585 36.516 39.000 0.169 0.000 0.813 166 F HN 0.215 nan 8.300 nan 0.000 0.804 167 S N -1.693 114.141 115.700 0.224 0.000 2.406 167 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 167 S C 1.306 176.128 174.600 0.370 0.000 1.020 167 S CA 1.264 59.607 58.200 0.239 0.000 0.965 167 S CB -0.254 63.050 63.200 0.173 0.000 0.798 167 S HN 0.714 nan 8.310 nan 0.000 0.488 168 H N -1.245 117.949 119.070 0.206 0.000 2.526 168 H HA 0.195 4.750 4.556 -0.000 0.000 0.274 168 H C -0.398 174.994 175.328 0.107 0.000 0.999 168 H CA -0.375 55.794 56.048 0.202 0.000 1.157 168 H CB 0.182 30.131 29.762 0.312 0.000 1.407 168 H HN 0.212 nan 8.280 nan 0.000 0.568 169 F N 3.181 123.030 119.950 -0.169 0.000 2.377 169 F HA 0.307 4.834 4.527 -0.000 0.000 0.360 169 F C -0.336 175.567 175.800 0.171 0.000 1.147 169 F CA -0.658 57.119 58.000 -0.372 0.000 1.170 169 F CB -0.234 38.370 39.000 -0.661 0.000 1.339 169 F HN -0.171 nan 8.300 nan 0.000 0.552 170 K N 3.317 123.692 120.400 -0.043 0.000 2.466 170 K HA 0.318 4.637 4.320 -0.000 0.000 0.277 170 K C -0.100 176.333 176.600 -0.278 0.000 1.039 170 K CA -0.921 55.238 56.287 -0.214 0.000 0.904 170 K CB 1.923 34.345 32.500 -0.130 0.000 1.506 170 K HN 0.584 nan 8.250 nan 0.000 0.441 171 N N 0.173 118.598 118.700 -0.458 0.000 2.782 171 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 171 N C -0.605 174.758 175.510 -0.244 0.000 1.101 171 N CA 0.659 53.528 53.050 -0.301 0.000 0.764 171 N CB -1.444 36.976 38.487 -0.111 0.000 1.122 171 N HN 0.350 nan 8.380 nan 0.000 0.561 172 F N 0.081 119.887 119.950 -0.239 0.000 2.379 172 F HA 0.543 5.069 4.527 -0.000 0.000 0.332 172 F C 0.977 176.748 175.800 -0.048 0.000 1.096 172 F CA -1.324 56.574 58.000 -0.170 0.000 1.105 172 F CB 0.573 39.314 39.000 -0.431 0.000 1.189 172 F HN -0.213 nan 8.300 nan 0.000 0.515 173 R N 2.176 122.843 120.500 0.278 0.000 2.643 173 R HA 0.427 4.767 4.340 -0.000 0.000 0.270 173 R C -0.846 175.628 176.300 0.289 0.000 1.061 173 R CA -0.524 55.694 56.100 0.196 0.000 1.107 173 R CB 0.407 30.804 30.300 0.162 0.000 0.999 173 R HN 0.501 nan 8.270 nan 0.000 0.460 174 L N 3.262 124.534 121.223 0.081 0.000 2.341 174 L HA 0.423 4.762 4.340 -0.000 0.000 0.267 174 L C -2.016 174.782 176.870 -0.120 0.000 1.009 174 L CA -2.227 52.584 54.840 -0.048 0.000 0.819 174 L CB 1.703 43.673 42.059 -0.148 0.000 1.323 174 L HN 0.557 nan 8.230 nan 0.000 0.425 175 P HA 0.087 nan 4.420 nan 0.000 0.256 175 P C 0.306 177.519 177.300 -0.144 0.000 1.688 175 P CA -0.176 62.780 63.100 -0.240 0.000 1.162 175 P CB -0.170 31.202 31.700 -0.546 0.000 1.870 176 G N 2.690 111.441 108.800 -0.081 0.000 2.192 176 G HA2 0.142 4.101 3.960 -0.000 0.000 0.258 176 G HA3 0.142 4.101 3.960 -0.000 0.000 0.258 176 G C 0.295 175.194 174.900 -0.002 0.000 1.185 176 G CA -0.326 44.741 45.100 -0.055 0.000 0.976 176 G HN 0.438 nan 8.290 nan 0.000 0.446 211 V N 0.599 120.576 119.914 0.105 0.000 2.577 211 V HA 0.404 4.524 4.120 -0.000 0.000 0.303 211 V C 0.078 176.287 176.094 0.192 0.000 1.042 211 V CA -0.968 61.428 62.300 0.159 0.000 0.872 211 V CB 1.529 33.449 31.823 0.162 0.000 0.998 211 V HN 0.346 nan 8.190 nan 0.000 0.423 212 S N 4.306 120.111 115.700 0.174 0.000 2.584 212 S HA 0.731 5.201 4.470 -0.000 0.000 0.273 212 S C -0.736 173.962 174.600 0.165 0.000 1.311 212 S CA -0.384 57.906 58.200 0.150 0.000 1.034 212 S CB 0.939 64.195 63.200 0.093 0.000 0.939 212 S HN 0.750 nan 8.310 nan 0.000 0.513 213 L N 4.224 125.547 121.223 0.167 0.000 2.376 213 L HA 0.567 4.906 4.340 -0.000 0.000 0.275 213 L C -0.673 176.208 176.870 0.018 0.000 0.987 213 L CA -0.371 54.483 54.840 0.023 0.000 0.828 213 L CB 1.666 43.710 42.059 -0.025 0.000 1.249 213 L HN 0.827 nan 8.230 nan 0.000 0.409 214 Q N 4.455 124.218 119.800 -0.061 0.000 2.312 214 Q HA 0.623 4.963 4.340 -0.000 0.000 0.263 214 Q C -1.779 174.211 176.000 -0.016 0.000 0.995 214 Q CA -0.649 55.154 55.803 -0.000 0.000 0.853 214 Q CB 1.956 30.692 28.738 -0.003 0.000 1.300 214 Q HN 0.755 nan 8.270 nan 0.000 0.448 215 L N 4.178 125.448 121.223 0.078 0.000 2.454 215 L HA 0.493 4.832 4.340 -0.000 0.000 0.258 215 L C -0.669 176.277 176.870 0.127 0.000 1.025 215 L CA -0.336 54.569 54.840 0.108 0.000 0.901 215 L CB 1.234 43.396 42.059 0.172 0.000 1.210 215 L HN 0.578 nan 8.230 nan 0.000 0.457 216 R N 1.194 121.739 120.500 0.076 0.000 2.442 216 R HA 0.406 4.745 4.340 -0.000 0.000 0.291 216 R C 0.539 176.883 176.300 0.074 0.000 1.069 216 R CA -0.146 55.990 56.100 0.060 0.000 1.022 216 R CB 0.949 31.270 30.300 0.035 0.000 0.976 216 R HN 0.591 nan 8.270 nan 0.000 0.443 217 G N 1.487 110.325 108.800 0.063 0.000 2.451 217 G HA2 0.126 4.086 3.960 -0.000 0.000 0.303 217 G HA3 0.126 4.086 3.960 -0.000 0.000 0.303 217 G C 0.136 175.061 174.900 0.041 0.000 1.166 217 G CA -0.617 44.521 45.100 0.063 0.000 0.884 217 G HN 0.606 nan 8.290 nan 0.000 0.514 218 E N 0.471 120.696 120.200 0.041 0.000 2.110 218 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 218 E C 2.001 178.614 176.600 0.021 0.000 0.988 218 E CA 1.591 58.011 56.400 0.032 0.000 0.804 218 E CB 0.011 29.731 29.700 0.034 0.000 0.745 218 E HN 0.687 nan 8.360 nan 0.000 0.458 219 D N -0.650 119.760 120.400 0.018 0.000 2.263 219 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 219 D C 1.395 177.694 176.300 -0.002 0.000 0.971 219 D CA 1.247 55.252 54.000 0.007 0.000 0.867 219 D CB -0.027 40.776 40.800 0.005 0.000 0.929 219 D HN 0.383 nan 8.370 nan 0.000 0.492 220 G N 0.516 109.314 108.800 -0.002 0.000 2.229 220 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.189 220 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.189 220 G C 0.371 175.254 174.900 -0.030 0.000 1.000 220 G CA 0.271 45.364 45.100 -0.012 0.000 0.663 220 G HN 0.717 nan 8.290 nan 0.000 0.493 221 S N -0.480 115.198 115.700 -0.036 0.000 2.593 221 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 221 S C -0.037 174.520 174.600 -0.071 0.000 1.334 221 S CA 0.049 58.199 58.200 -0.084 0.000 1.015 221 S CB 2.360 65.497 63.200 -0.105 0.000 0.912 221 S HN 1.156 nan 8.310 nan 0.000 0.541 222 V N 1.803 121.634 119.914 -0.139 0.000 2.577 222 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 222 V C -1.274 174.747 176.094 -0.121 0.000 1.042 222 V CA -0.652 61.605 62.300 -0.071 0.000 0.872 222 V CB 1.299 33.093 31.823 -0.049 0.000 0.998 222 V HN 1.024 nan 8.190 nan 0.000 0.423 223 W N 3.744 125.046 121.300 0.003 0.000 2.329 223 W HA 0.572 5.232 4.660 -0.001 0.000 0.312 223 W C -0.036 176.494 176.519 0.018 0.000 1.054 223 W CA -0.147 57.205 57.345 0.012 0.000 1.245 223 W CB 1.658 31.126 29.460 0.013 0.000 1.255 223 W HN 0.529 nan 8.180 nan 0.000 0.436 224 N N 2.919 121.823 118.700 0.340 0.000 2.361 224 N HA 0.346 5.086 4.740 -0.000 0.000 0.302 224 N C -1.714 173.959 175.510 0.272 0.000 1.074 224 N CA -0.696 52.487 53.050 0.221 0.000 0.850 224 N CB 1.576 40.129 38.487 0.110 0.000 1.228 224 N HN 0.348 nan 8.380 nan 0.000 0.491 225 Y N 0.866 121.208 120.300 0.071 0.000 2.350 225 Y HA 0.467 5.016 4.550 -0.001 0.000 0.338 225 Y C -1.015 174.903 175.900 0.030 0.000 0.961 225 Y CA -0.814 57.311 58.100 0.043 0.000 1.100 225 Y CB 1.241 39.696 38.460 -0.008 0.000 1.179 225 Y HN 0.208 nan 8.280 nan 0.000 0.454 226 K N 9.100 129.106 120.400 -0.656 0.000 2.339 226 K HA 0.403 4.722 4.320 -0.000 0.000 0.264 226 K C -2.911 173.190 176.600 -0.832 0.000 0.986 226 K CA -2.322 53.665 56.287 -0.500 0.000 0.866 226 K CB 1.273 33.624 32.500 -0.248 0.000 1.103 226 K HN 0.550 nan 8.250 nan 0.000 0.441 227 P HA 0.135 nan 4.420 nan 0.000 0.270 227 P C -2.269 174.930 177.300 -0.168 0.000 1.223 227 P CA -0.748 62.190 63.100 -0.271 0.000 0.785 227 P CB -0.233 31.478 31.700 0.018 0.000 0.923 237 F N 2.320 122.176 119.950 -0.156 0.000 2.668 237 F HA 0.306 4.833 4.527 -0.000 0.000 0.297 237 F C 2.195 177.885 175.800 -0.182 0.000 1.124 237 F CA 0.461 58.301 58.000 -0.267 0.000 1.353 237 F CB 0.384 39.039 39.000 -0.574 0.000 0.992 237 F HN 0.167 nan 8.300 nan 0.000 0.524 238 S N -0.485 115.225 115.700 0.017 0.000 2.428 238 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 238 S C 1.594 176.181 174.600 -0.022 0.000 1.014 238 S CA 0.852 59.064 58.200 0.020 0.000 0.957 238 S CB -0.296 62.932 63.200 0.046 0.000 0.784 238 S HN 0.502 nan 8.310 nan 0.000 0.499 239 L N 0.688 121.891 121.223 -0.034 0.000 2.585 239 L HA 0.301 4.640 4.340 -0.000 0.000 0.226 239 L C 1.884 178.757 176.870 0.004 0.000 1.113 239 L CA 0.004 54.830 54.840 -0.024 0.000 0.876 239 L CB -0.233 41.812 42.059 -0.023 0.000 1.072 239 L HN 0.279 nan 8.230 nan 0.000 0.468 240 L N 0.216 121.419 121.223 -0.033 0.000 2.017 240 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 240 L C -0.155 176.750 176.870 0.059 0.000 1.073 240 L CA 1.552 56.343 54.840 -0.082 0.000 0.745 240 L CB -2.140 39.842 42.059 -0.128 0.000 0.894 240 L HN 0.231 nan 8.230 nan 0.000 0.432 241 P HA -0.198 nan 4.420 nan 0.000 0.214 241 P C 1.504 178.912 177.300 0.180 0.000 1.163 241 P CA 1.606 64.815 63.100 0.181 0.000 0.883 241 P CB -0.043 31.756 31.700 0.164 0.000 0.788 242 H N -1.328 117.798 119.070 0.094 0.000 2.293 242 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 242 H C 1.945 177.350 175.328 0.127 0.000 1.082 242 H CA 1.953 58.077 56.048 0.127 0.000 1.308 242 H CB -0.822 28.982 29.762 0.069 0.000 1.375 242 H HN -0.155 nan 8.280 nan 0.000 0.495 243 M N 0.322 119.930 119.600 0.015 0.000 2.202 243 M HA -0.048 4.431 4.480 -0.000 0.000 0.262 243 M C 2.303 178.560 176.300 -0.072 0.000 1.063 243 M CA 1.595 56.836 55.300 -0.099 0.000 1.097 243 M CB -0.607 31.936 32.600 -0.095 0.000 1.382 243 M HN 0.475 nan 8.290 nan 0.000 0.413 244 A N -0.791 122.056 122.820 0.045 0.000 1.968 244 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 244 A C 1.836 179.503 177.584 0.139 0.000 1.169 244 A CA 1.765 53.894 52.037 0.154 0.000 0.638 244 A CB -0.659 18.509 19.000 0.281 0.000 0.812 244 A HN 0.468 nan 8.150 nan 0.000 0.446 245 D N -0.973 119.501 120.400 0.124 0.000 2.194 245 D HA -0.079 4.560 4.640 -0.000 0.000 0.204 245 D C 1.804 178.241 176.300 0.228 0.000 0.964 245 D CA 1.437 55.583 54.000 0.244 0.000 0.846 245 D CB -0.230 40.769 40.800 0.330 0.000 0.962 245 D HN 0.444 nan 8.370 nan 0.000 0.490 246 M N 0.658 120.235 119.600 -0.037 0.000 2.132 246 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 246 M C 1.993 178.177 176.300 -0.193 0.000 1.065 246 M CA 1.292 56.392 55.300 -0.334 0.000 1.122 246 M CB -0.170 32.249 32.600 -0.303 0.000 1.365 246 M HN -0.243 nan 8.290 nan 0.000 0.411 247 S N -0.209 115.389 115.700 -0.170 0.000 2.353 247 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 247 S C 1.863 176.267 174.600 -0.326 0.000 1.035 247 S CA 1.979 59.952 58.200 -0.380 0.000 1.025 247 S CB -0.827 62.219 63.200 -0.256 0.000 0.902 247 S HN 0.622 nan 8.310 nan 0.000 0.440 248 T N 0.822 115.417 114.554 0.069 0.000 2.720 248 T HA -0.135 4.214 4.350 -0.000 0.000 0.268 248 T C 1.565 176.378 174.700 0.188 0.000 1.037 248 T CA 1.490 63.742 62.100 0.254 0.000 1.144 248 T CB -0.439 68.591 68.868 0.270 0.000 0.864 248 T HN 0.496 nan 8.240 nan 0.000 0.444 249 Y N 1.251 121.553 120.300 0.004 0.000 2.181 249 Y HA -0.094 4.456 4.550 -0.001 0.000 0.288 249 Y C 2.240 178.070 175.900 -0.117 0.000 1.146 249 Y CA 1.143 59.224 58.100 -0.032 0.000 1.164 249 Y CB -0.309 38.036 38.460 -0.192 0.000 0.982 249 Y HN 0.041 nan 8.280 nan 0.000 0.515 250 M N -0.985 118.453 119.600 -0.270 0.000 2.132 250 M HA -0.173 4.306 4.480 -0.000 0.000 0.263 250 M C 2.242 178.398 176.300 -0.240 0.000 1.065 250 M CA 1.454 56.517 55.300 -0.396 0.000 1.122 250 M CB -1.550 30.820 32.600 -0.383 0.000 1.365 250 M HN 0.355 nan 8.290 nan 0.000 0.411 251 F N 0.678 120.557 119.950 -0.119 0.000 2.134 251 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 251 F C 2.402 178.136 175.800 -0.111 0.000 1.097 251 F CA 0.801 58.753 58.000 -0.080 0.000 1.264 251 F CB -0.265 38.745 39.000 0.017 0.000 1.001 251 F HN 0.182 nan 8.300 nan 0.000 0.479 252 K N 0.124 120.573 120.400 0.083 0.000 2.152 252 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 252 K C 2.286 178.835 176.600 -0.086 0.000 1.048 252 K CA 1.129 57.417 56.287 0.001 0.000 0.933 252 K CB -0.641 31.856 32.500 -0.004 0.000 0.721 252 K HN 0.325 nan 8.250 nan 0.000 0.447 253 G N 1.045 109.719 108.800 -0.211 0.000 2.408 253 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 253 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 253 G C 1.377 176.187 174.900 -0.149 0.000 1.150 253 G CA 0.430 45.388 45.100 -0.236 0.000 0.776 253 G HN 0.064 nan 8.290 nan 0.000 0.542 254 I N 0.984 121.473 120.570 -0.135 0.000 2.315 254 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 254 I C 2.596 178.694 176.117 -0.033 0.000 1.117 254 I CA 0.537 61.784 61.300 -0.089 0.000 1.404 254 I CB -0.223 37.744 38.000 -0.055 0.000 1.071 254 I HN 0.152 nan 8.210 nan 0.000 0.419 255 I N -0.625 119.923 120.570 -0.037 0.000 2.286 255 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 255 I C 2.328 178.426 176.117 -0.033 0.000 1.104 255 I CA 1.035 62.307 61.300 -0.046 0.000 1.397 255 I CB -0.342 37.651 38.000 -0.013 0.000 1.072 255 I HN 0.077 nan 8.210 nan 0.000 0.417 256 S N 0.731 116.429 115.700 -0.004 0.000 2.402 256 S HA -0.154 4.315 4.470 -0.000 0.000 0.229 256 S C 1.801 176.418 174.600 0.028 0.000 1.021 256 S CA 1.086 59.294 58.200 0.014 0.000 0.974 256 S CB -0.400 62.810 63.200 0.017 0.000 0.800 256 S HN 0.410 nan 8.310 nan 0.000 0.484 257 F N 2.808 122.677 119.950 -0.136 0.000 2.084 257 F HA -0.004 4.522 4.527 -0.001 0.000 0.296 257 F C 2.342 178.035 175.800 -0.178 0.000 1.111 257 F CA 0.970 58.884 58.000 -0.144 0.000 1.224 257 F CB -0.917 37.968 39.000 -0.191 0.000 0.991 257 F HN 0.166 nan 8.300 nan 0.000 0.471 258 A N 0.578 123.159 122.820 -0.398 0.000 1.877 258 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 258 A C 2.244 179.577 177.584 -0.419 0.000 1.186 258 A CA 1.866 53.392 52.037 -0.853 0.000 0.620 258 A CB -0.765 17.415 19.000 -1.367 0.000 0.822 258 A HN 0.466 nan 8.150 nan 0.000 0.443 259 K N -0.728 119.614 120.400 -0.097 0.000 2.280 259 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 259 K C 1.396 178.040 176.600 0.074 0.000 1.047 259 K CA 1.122 57.491 56.287 0.137 0.000 0.942 259 K CB -0.195 32.365 32.500 0.100 0.000 0.739 259 K HN 0.307 nan 8.250 nan 0.000 0.457 260 V N 1.486 121.386 119.914 -0.022 0.000 3.649 260 V HA 0.125 4.244 4.120 -0.000 0.000 0.275 260 V C 0.241 176.319 176.094 -0.027 0.000 1.281 260 V CA 0.102 62.392 62.300 -0.017 0.000 1.143 260 V CB -0.091 31.720 31.823 -0.019 0.000 0.892 260 V HN 0.099 nan 8.190 nan 0.000 0.441 261 I N 1.071 121.627 120.570 -0.023 0.000 2.315 261 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 261 I C 1.716 177.938 176.117 0.176 0.000 1.006 261 I CA 0.260 61.603 61.300 0.071 0.000 1.265 261 I CB 1.861 39.902 38.000 0.068 0.000 1.387 261 I HN 0.305 nan 8.210 nan 0.000 0.475 262 S N 5.539 121.266 115.700 0.046 0.000 2.353 262 S HA -0.274 4.196 4.470 -0.000 0.000 0.222 262 S C 1.725 176.318 174.600 -0.010 0.000 1.035 262 S CA 1.284 59.429 58.200 -0.092 0.000 1.025 262 S CB -0.708 62.293 63.200 -0.332 0.000 0.902 262 S HN 0.652 nan 8.310 nan 0.000 0.440 263 Y N 0.501 120.909 120.300 0.179 0.000 2.446 263 Y HA 0.014 4.564 4.550 -0.001 0.000 0.287 263 Y C 2.124 178.305 175.900 0.469 0.000 1.159 263 Y CA 0.770 58.994 58.100 0.206 0.000 1.297 263 Y CB -0.753 37.739 38.460 0.055 0.000 0.974 263 Y HN 0.360 nan 8.280 nan 0.000 0.557 264 F N 0.477 120.719 119.950 0.486 0.000 2.274 264 F HA 0.082 4.608 4.527 -0.000 0.000 0.288 264 F C 2.166 178.043 175.800 0.129 0.000 1.069 264 F CA 0.722 58.917 58.000 0.325 0.000 1.343 264 F CB -0.215 38.873 39.000 0.146 0.000 1.089 264 F HN -0.257 nan 8.300 nan 0.000 0.517 265 R N 0.221 120.809 120.500 0.146 0.000 2.120 265 R HA -0.132 4.207 4.340 -0.000 0.000 0.234 265 R C 0.962 177.232 176.300 -0.051 0.000 1.123 265 R CA 1.439 57.541 56.100 0.004 0.000 0.975 265 R CB -0.517 29.809 30.300 0.044 0.000 0.866 265 R HN 0.247 nan 8.270 nan 0.000 0.446 266 D N 0.509 120.902 120.400 -0.011 0.000 2.358 266 D HA 0.027 4.666 4.640 -0.000 0.000 0.241 266 D C 0.156 176.433 176.300 -0.039 0.000 1.094 266 D CA 0.688 54.673 54.000 -0.024 0.000 0.907 266 D CB 0.056 40.849 40.800 -0.012 0.000 0.893 266 D HN 0.170 nan 8.370 nan 0.000 0.528 267 L N 1.640 122.804 121.223 -0.099 0.000 2.331 267 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 267 L C -2.078 174.690 176.870 -0.170 0.000 1.022 267 L CA -2.111 52.648 54.840 -0.134 0.000 0.812 267 L CB 1.765 43.698 42.059 -0.209 0.000 1.257 267 L HN -0.251 nan 8.230 nan 0.000 0.435 268 P HA -0.035 nan 4.420 nan 0.000 0.268 268 P C 0.868 178.081 177.300 -0.144 0.000 1.204 268 P CA -0.163 62.869 63.100 -0.113 0.000 0.768 268 P CB 1.141 32.791 31.700 -0.084 0.000 0.842 269 I N 3.306 123.804 120.570 -0.119 0.000 2.181 269 I HA -0.344 3.826 4.170 -0.000 0.000 0.247 269 I C 1.806 177.861 176.117 -0.104 0.000 1.081 269 I CA 2.040 63.272 61.300 -0.113 0.000 1.340 269 I CB -0.543 37.415 38.000 -0.070 0.000 1.036 269 I HN 0.325 nan 8.210 nan 0.000 0.417 270 E N 0.415 120.565 120.200 -0.084 0.000 2.110 270 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 270 E C 1.849 178.403 176.600 -0.077 0.000 0.988 270 E CA 1.663 58.023 56.400 -0.067 0.000 0.804 270 E CB -0.374 29.295 29.700 -0.052 0.000 0.745 270 E HN 0.575 nan 8.360 nan 0.000 0.458 271 D N -0.007 120.331 120.400 -0.104 0.000 2.224 271 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 271 D C 1.701 177.904 176.300 -0.161 0.000 0.965 271 D CA 0.643 54.578 54.000 -0.109 0.000 0.852 271 D CB -0.074 40.661 40.800 -0.109 0.000 0.947 271 D HN 0.241 nan 8.370 nan 0.000 0.494 272 Q N -0.106 119.536 119.800 -0.264 0.000 2.079 272 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 272 Q C 2.225 178.225 176.000 0.001 0.000 0.974 272 Q CA 0.745 56.332 55.803 -0.361 0.000 0.840 272 Q CB 0.082 28.537 28.738 -0.471 0.000 0.898 272 Q HN 0.353 nan 8.270 nan 0.000 0.430 273 I N 0.323 120.870 120.570 -0.038 0.000 2.202 273 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 273 I C 2.302 178.402 176.117 -0.028 0.000 1.091 273 I CA 0.870 62.160 61.300 -0.018 0.000 1.368 273 I CB -0.164 37.815 38.000 -0.035 0.000 1.058 273 I HN 0.043 nan 8.210 nan 0.000 0.410 274 S N 0.838 116.518 115.700 -0.035 0.000 2.382 274 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 274 S C 1.989 176.573 174.600 -0.027 0.000 1.027 274 S CA 1.269 59.449 58.200 -0.033 0.000 0.991 274 S CB -0.318 62.868 63.200 -0.024 0.000 0.823 274 S HN 0.318 nan 8.310 nan 0.000 0.469 275 L N 0.731 121.953 121.223 -0.002 0.000 2.044 275 L HA -0.004 4.335 4.340 -0.000 0.000 0.205 275 L C 2.285 179.142 176.870 -0.022 0.000 1.075 275 L CA 0.885 55.729 54.840 0.007 0.000 0.747 275 L CB -0.516 41.576 42.059 0.055 0.000 0.903 275 L HN 0.265 nan 8.230 nan 0.000 0.435 276 L N -0.082 121.151 121.223 0.017 0.000 2.079 276 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 276 L C 2.658 179.445 176.870 -0.139 0.000 1.081 276 L CA 1.445 56.248 54.840 -0.062 0.000 0.752 276 L CB -0.364 41.688 42.059 -0.013 0.000 0.896 276 L HN 0.268 nan 8.230 nan 0.000 0.433 277 K N -0.616 119.699 120.400 -0.141 0.000 2.217 277 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 277 K C 2.027 178.496 176.600 -0.217 0.000 1.051 277 K CA 1.145 57.298 56.287 -0.224 0.000 0.952 277 K CB -0.252 32.133 32.500 -0.190 0.000 0.736 277 K HN 0.385 nan 8.250 nan 0.000 0.453 278 G N 0.959 109.681 108.800 -0.131 0.000 2.426 278 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 278 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 278 G C 1.525 176.385 174.900 -0.068 0.000 1.156 278 G CA 0.664 45.708 45.100 -0.093 0.000 0.802 278 G HN 0.315 nan 8.290 nan 0.000 0.534 279 A N 0.669 123.443 122.820 -0.076 0.000 2.044 279 A HA 0.600 4.920 4.320 -0.000 0.000 0.213 279 A C 2.648 180.203 177.584 -0.048 0.000 1.169 279 A CA 1.423 53.425 52.037 -0.058 0.000 0.724 279 A CB -0.486 18.465 19.000 -0.082 0.000 0.840 279 A HN 0.707 nan 8.150 nan 0.000 0.463 280 A N 0.221 122.986 122.820 -0.091 0.000 1.887 280 A HA -0.324 3.996 4.320 -0.000 0.000 0.225 280 A C 1.993 179.687 177.584 0.184 0.000 1.464 280 A CA 2.275 54.277 52.037 -0.058 0.000 0.717 280 A CB -1.249 17.547 19.000 -0.339 0.000 0.848 280 A HN 0.983 nan 8.150 nan 0.000 0.477 281 F N 0.866 120.866 119.950 0.083 0.000 2.095 281 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 281 F C 2.225 178.042 175.800 0.028 0.000 1.104 281 F CA 2.403 60.510 58.000 0.179 0.000 1.232 281 F CB -0.544 38.532 39.000 0.126 0.000 0.987 281 F HN 0.456 nan 8.300 nan 0.000 0.475 282 E N 0.429 120.575 120.200 -0.091 0.000 2.085 282 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 282 E C 2.294 178.755 176.600 -0.231 0.000 0.994 282 E CA 1.866 58.130 56.400 -0.226 0.000 0.801 282 E CB -0.407 29.249 29.700 -0.073 0.000 0.743 282 E HN 0.476 nan 8.360 nan 0.000 0.453 283 L N 0.134 121.258 121.223 -0.164 0.000 2.141 283 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 283 L C 2.525 179.238 176.870 -0.262 0.000 1.094 283 L CA 0.502 55.221 54.840 -0.202 0.000 0.763 283 L CB -0.386 41.559 42.059 -0.190 0.000 0.908 283 L HN 0.325 nan 8.230 nan 0.000 0.437 284 C N -0.525 118.640 119.300 -0.225 0.000 2.440 284 C HA -0.114 4.346 4.460 -0.000 0.000 0.278 284 C C 2.913 177.821 174.990 -0.137 0.000 1.295 284 C CA 0.420 59.299 59.018 -0.232 0.000 1.738 284 C CB -0.546 27.101 27.740 -0.155 0.000 1.987 284 C HN 0.534 nan 8.230 nan 0.000 0.492 285 Q N 0.532 120.179 119.800 -0.255 0.000 2.079 285 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 285 Q C 2.191 178.242 176.000 0.086 0.000 0.974 285 Q CA 1.263 56.999 55.803 -0.112 0.000 0.840 285 Q CB -0.612 27.849 28.738 -0.462 0.000 0.898 285 Q HN 0.662 nan 8.270 nan 0.000 0.430 286 L N 0.042 121.256 121.223 -0.014 0.000 2.131 286 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 286 L C 2.595 179.432 176.870 -0.054 0.000 1.092 286 L CA 1.112 55.990 54.840 0.065 0.000 0.759 286 L CB -0.262 41.810 42.059 0.022 0.000 0.903 286 L HN 0.145 nan 8.230 nan 0.000 0.435 287 R N -0.959 119.410 120.500 -0.218 0.000 2.075 287 R HA -0.055 4.284 4.340 -0.000 0.000 0.226 287 R C 2.277 178.500 176.300 -0.129 0.000 1.114 287 R CA 1.105 56.954 56.100 -0.418 0.000 0.972 287 R CB -0.251 29.530 30.300 -0.866 0.000 0.869 287 R HN 0.199 nan 8.270 nan 0.000 0.437 288 F N 1.343 121.314 119.950 0.034 0.000 2.269 288 F HA -0.175 4.352 4.527 -0.001 0.000 0.301 288 F C 2.372 178.424 175.800 0.420 0.000 1.082 288 F CA 0.919 59.048 58.000 0.216 0.000 1.360 288 F CB -0.117 38.888 39.000 0.010 0.000 1.041 288 F HN 0.140 nan 8.300 nan 0.000 0.512 289 N N 0.237 119.263 118.700 0.543 0.000 2.244 289 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 289 N C 1.824 177.491 175.510 0.262 0.000 1.016 289 N CA 1.811 55.161 53.050 0.500 0.000 0.866 289 N CB -0.068 38.637 38.487 0.364 0.000 0.980 289 N HN 0.325 nan 8.380 nan 0.000 0.430 290 T N -1.536 113.037 114.554 0.032 0.000 2.995 290 T HA -0.051 4.298 4.350 -0.000 0.000 0.269 290 T C 1.737 176.500 174.700 0.104 0.000 1.091 290 T CA 1.191 63.245 62.100 -0.075 0.000 1.128 290 T CB -0.397 68.366 68.868 -0.176 0.000 0.891 290 T HN 0.089 nan 8.240 nan 0.000 0.492 291 V N -2.413 117.654 119.914 0.254 0.000 3.376 291 V HA 0.509 4.629 4.120 -0.000 0.000 0.313 291 V C 0.195 176.444 176.094 0.259 0.000 1.393 291 V CA -1.205 61.255 62.300 0.266 0.000 1.125 291 V CB -1.359 30.698 31.823 0.391 0.000 1.037 291 V HN 0.307 nan 8.190 nan 0.000 0.440 292 F N 2.817 122.765 119.950 -0.003 0.000 2.404 292 F HA 0.495 5.022 4.527 -0.000 0.000 0.345 292 F C 0.257 175.862 175.800 -0.325 0.000 1.110 292 F CA -1.454 56.312 58.000 -0.391 0.000 1.130 292 F CB 0.880 39.618 39.000 -0.438 0.000 1.129 292 F HN 0.217 nan 8.300 nan 0.000 0.500 293 N N 4.701 122.794 118.700 -1.012 0.000 2.609 293 N HA 0.430 5.170 4.740 -0.000 0.000 0.234 293 N C 0.605 175.365 175.510 -1.250 0.000 1.001 293 N CA 0.034 52.597 53.050 -0.812 0.000 0.926 293 N CB 1.089 39.315 38.487 -0.435 0.000 1.130 293 N HN 0.800 nan 8.380 nan 0.000 0.510 294 A N 3.046 125.159 122.820 -1.177 0.000 1.978 294 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 294 A C 1.918 179.356 177.584 -0.243 0.000 1.170 294 A CA 1.176 52.712 52.037 -0.835 0.000 0.636 294 A CB -0.200 18.647 19.000 -0.255 0.000 0.810 294 A HN 0.713 nan 8.150 nan 0.000 0.448 295 E N 0.032 120.092 120.200 -0.233 0.000 2.017 295 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 295 E C 2.111 178.650 176.600 -0.101 0.000 0.997 295 E CA 2.027 58.363 56.400 -0.108 0.000 0.804 295 E CB -1.249 28.388 29.700 -0.105 0.000 0.757 295 E HN 0.765 nan 8.360 nan 0.000 0.448 296 T N -2.418 112.034 114.554 -0.169 0.000 3.107 296 T HA 0.318 4.667 4.350 -0.000 0.000 0.249 296 T C 1.262 175.881 174.700 -0.136 0.000 1.096 296 T CA 0.511 62.538 62.100 -0.122 0.000 1.012 296 T CB -0.029 68.771 68.868 -0.113 0.000 0.977 296 T HN 0.326 nan 8.240 nan 0.000 0.527 297 G N 1.804 110.449 108.800 -0.259 0.000 2.338 297 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.296 297 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.296 297 G C 0.088 174.851 174.900 -0.228 0.000 1.040 297 G CA 0.518 45.484 45.100 -0.223 0.000 1.004 297 G HN 1.335 nan 8.290 nan 0.000 0.509 298 T N -2.420 111.879 114.554 -0.425 0.000 2.916 298 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 298 T C -0.456 174.109 174.700 -0.225 0.000 1.119 298 T CA -0.941 61.057 62.100 -0.170 0.000 1.008 298 T CB 1.514 70.365 68.868 -0.028 0.000 1.129 298 T HN 0.478 nan 8.240 nan 0.000 0.480 299 W N 2.855 124.283 121.300 0.213 0.000 2.317 299 W HA 0.328 4.988 4.660 -0.000 0.000 0.327 299 W C -0.111 176.507 176.519 0.164 0.000 1.036 299 W CA -0.552 56.944 57.345 0.252 0.000 1.419 299 W CB 0.484 30.107 29.460 0.271 0.000 1.253 299 W HN 0.797 nan 8.180 nan 0.000 0.392 300 E N 2.135 122.457 120.200 0.203 0.000 1.865 300 E HA 0.108 4.457 4.350 -0.000 0.000 0.269 300 E C -0.197 176.456 176.600 0.087 0.000 1.177 300 E CA -0.088 56.371 56.400 0.099 0.000 0.932 300 E CB 0.302 30.023 29.700 0.036 0.000 1.066 300 E HN 0.151 nan 8.360 nan 0.000 0.405 301 C N 4.052 123.322 119.300 -0.050 0.000 2.560 301 C HA 0.416 4.876 4.460 -0.000 0.000 0.506 301 C C 1.401 176.209 174.990 -0.304 0.000 1.116 301 C CA -0.048 58.676 59.018 -0.489 0.000 1.425 301 C CB -1.626 25.468 27.740 -1.076 0.000 1.543 301 C HN 1.065 nan 8.230 nan 0.000 0.586 302 G N 2.692 111.515 108.800 0.037 0.000 2.543 302 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.286 302 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.286 302 G C 1.241 176.172 174.900 0.053 0.000 1.153 302 G CA 0.160 45.329 45.100 0.116 0.000 0.968 302 G HN 0.380 nan 8.290 nan 0.000 0.544 303 R N 0.253 120.799 120.500 0.077 0.000 2.148 303 R HA 0.251 4.590 4.340 -0.000 0.000 0.223 303 R C 1.694 178.003 176.300 0.016 0.000 1.088 303 R CA 0.434 56.572 56.100 0.063 0.000 0.985 303 R CB -0.861 29.503 30.300 0.107 0.000 0.880 303 R HN 0.499 nan 8.270 nan 0.000 0.451 304 L N 0.110 121.308 121.223 -0.042 0.000 2.421 304 L HA 0.192 4.532 4.340 -0.000 0.000 0.263 304 L C -0.026 176.705 176.870 -0.230 0.000 1.122 304 L CA -0.110 54.629 54.840 -0.169 0.000 0.804 304 L CB 1.353 43.267 42.059 -0.242 0.000 1.150 304 L HN -0.072 nan 8.230 nan 0.000 0.457 305 S N 0.540 116.025 115.700 -0.358 0.000 2.566 305 S HA 0.487 4.956 4.470 -0.000 0.000 0.273 305 S C -1.627 172.771 174.600 -0.337 0.000 1.157 305 S CA -0.442 57.626 58.200 -0.221 0.000 0.938 305 S CB 0.850 64.004 63.200 -0.076 0.000 1.087 305 S HN 0.312 nan 8.310 nan 0.000 0.474 306 Y N 1.683 122.082 120.300 0.164 0.000 2.464 306 Y HA 0.483 5.033 4.550 -0.001 0.000 0.326 306 Y C 0.405 176.477 175.900 0.288 0.000 0.969 306 Y CA -0.690 57.534 58.100 0.207 0.000 1.270 306 Y CB 1.050 39.628 38.460 0.196 0.000 1.103 306 Y HN 0.614 nan 8.280 nan 0.000 0.491 307 C N 4.689 124.165 119.300 0.293 0.000 2.349 307 C HA 0.680 5.140 4.460 -0.000 0.000 0.361 307 C C -0.463 174.667 174.990 0.234 0.000 1.189 307 C CA -0.591 58.559 59.018 0.221 0.000 2.155 307 C CB 0.278 28.087 27.740 0.115 0.000 2.336 307 C HN 0.699 nan 8.230 nan 0.000 0.540 308 L N 3.157 124.500 121.223 0.201 0.000 2.352 308 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 308 L C 0.503 177.443 176.870 0.117 0.000 1.034 308 L CA 0.029 54.979 54.840 0.184 0.000 0.806 308 L CB 1.174 43.363 42.059 0.216 0.000 1.244 308 L HN 0.728 nan 8.230 nan 0.000 0.447 319 L N 0.461 121.721 121.223 0.061 0.000 5.081 319 L HA -0.249 4.091 4.340 -0.000 0.000 0.423 319 L C 0.479 177.393 176.870 0.073 0.000 1.019 319 L CA 0.196 55.077 54.840 0.068 0.000 1.223 319 L CB -0.528 41.520 42.059 -0.019 0.000 1.940 319 L HN 0.425 nan 8.230 nan 0.000 0.675 320 L N 0.233 121.492 121.223 0.061 0.000 2.599 320 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 320 L C 1.163 178.075 176.870 0.070 0.000 1.141 320 L CA 1.079 55.952 54.840 0.055 0.000 0.877 320 L CB -0.759 41.323 42.059 0.038 0.000 1.009 320 L HN 0.296 nan 8.230 nan 0.000 0.447 321 E N 0.378 120.633 120.200 0.093 0.000 2.194 321 E HA 0.176 4.525 4.350 -0.000 0.000 0.284 321 E C -1.656 175.023 176.600 0.132 0.000 1.035 321 E CA -2.020 54.442 56.400 0.103 0.000 0.836 321 E CB 1.445 31.213 29.700 0.114 0.000 1.070 321 E HN -0.094 nan 8.360 nan 0.000 0.401 322 P HA -0.198 nan 4.420 nan 0.000 0.217 322 P C 1.018 178.425 177.300 0.178 0.000 1.148 322 P CA 1.176 64.354 63.100 0.131 0.000 0.828 322 P CB 0.087 31.841 31.700 0.091 0.000 0.783 323 M N -1.159 118.545 119.600 0.172 0.000 2.059 323 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 323 M C 1.581 178.080 176.300 0.332 0.000 1.072 323 M CA 1.923 57.350 55.300 0.213 0.000 1.117 323 M CB -1.045 31.653 32.600 0.162 0.000 1.320 323 M HN -0.220 nan 8.290 nan 0.000 0.408 324 L N 0.041 121.445 121.223 0.302 0.000 2.093 324 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 324 L C 2.325 179.443 176.870 0.413 0.000 1.085 324 L CA 1.734 56.798 54.840 0.373 0.000 0.755 324 L CB -1.815 40.470 42.059 0.376 0.000 0.904 324 L HN 0.451 nan 8.230 nan 0.000 0.435 325 K N -0.628 119.962 120.400 0.317 0.000 2.097 325 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 325 K C 2.261 179.017 176.600 0.260 0.000 1.049 325 K CA 1.155 57.606 56.287 0.272 0.000 0.933 325 K CB -0.181 32.428 32.500 0.183 0.000 0.717 325 K HN 0.101 nan 8.250 nan 0.000 0.442 326 F N 1.435 121.444 119.950 0.099 0.000 2.075 326 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 326 F C 2.233 178.007 175.800 -0.043 0.000 1.113 326 F CA 1.711 59.710 58.000 -0.001 0.000 1.218 326 F CB -0.325 38.624 39.000 -0.085 0.000 0.984 326 F HN 0.169 nan 8.300 nan 0.000 0.472 327 H N -1.441 117.629 119.070 -0.000 0.000 2.387 327 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 327 H C 2.220 177.437 175.328 -0.185 0.000 1.090 327 H CA 2.257 58.142 56.048 -0.271 0.000 1.332 327 H CB -0.751 28.648 29.762 -0.604 0.000 1.386 327 H HN 0.391 nan 8.280 nan 0.000 0.516 328 Y N 0.058 120.436 120.300 0.131 0.000 2.220 328 Y HA -0.153 4.397 4.550 -0.001 0.000 0.291 328 Y C 2.966 178.916 175.900 0.082 0.000 1.129 328 Y CA 0.769 59.001 58.100 0.221 0.000 1.161 328 Y CB -0.083 38.493 38.460 0.194 0.000 0.997 328 Y HN 0.039 nan 8.280 nan 0.000 0.522 329 M N -1.121 118.570 119.600 0.151 0.000 2.099 329 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 329 M C 2.132 178.394 176.300 -0.064 0.000 1.067 329 M CA 1.398 56.719 55.300 0.034 0.000 1.124 329 M CB -0.355 32.243 32.600 -0.003 0.000 1.353 329 M HN 0.308 nan 8.290 nan 0.000 0.410 330 L N 0.431 121.514 121.223 -0.234 0.000 2.093 330 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 330 L C 2.193 179.032 176.870 -0.053 0.000 1.085 330 L CA 1.890 56.571 54.840 -0.266 0.000 0.755 330 L CB -0.600 41.118 42.059 -0.568 0.000 0.904 330 L HN 0.065 nan 8.230 nan 0.000 0.435 331 K N -0.068 120.363 120.400 0.052 0.000 2.097 331 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 331 K C 2.169 178.833 176.600 0.107 0.000 1.050 331 K CA 1.374 57.749 56.287 0.147 0.000 0.938 331 K CB -0.203 32.426 32.500 0.214 0.000 0.718 331 K HN 0.098 nan 8.250 nan 0.000 0.442 332 K N 0.420 120.879 120.400 0.098 0.000 2.152 332 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 332 K C 1.571 178.209 176.600 0.063 0.000 1.048 332 K CA 1.176 57.516 56.287 0.087 0.000 0.933 332 K CB -0.185 32.369 32.500 0.091 0.000 0.721 332 K HN 0.186 nan 8.250 nan 0.000 0.447 333 L N 0.722 121.961 121.223 0.027 0.000 2.362 333 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 333 L C 0.143 177.012 176.870 -0.001 0.000 1.134 333 L CA 0.456 55.294 54.840 -0.003 0.000 0.807 333 L CB -0.546 41.470 42.059 -0.071 0.000 0.927 333 L HN 0.328 nan 8.230 nan 0.000 0.447 334 Q N 1.096 120.922 119.800 0.043 0.000 2.439 334 Q HA -0.187 4.153 4.340 -0.000 0.000 0.361 334 Q C -0.577 175.463 176.000 0.066 0.000 1.408 334 Q CA 0.315 56.170 55.803 0.087 0.000 1.052 334 Q CB -1.673 27.132 28.738 0.111 0.000 1.233 334 Q HN 0.485 nan 8.270 nan 0.000 0.347 335 L N 0.558 121.786 121.223 0.010 0.000 2.421 335 L HA 0.390 4.730 4.340 -0.000 0.000 0.263 335 L C 1.049 178.045 176.870 0.211 0.000 1.122 335 L CA -0.715 54.076 54.840 -0.083 0.000 0.804 335 L CB 0.545 42.298 42.059 -0.510 0.000 1.150 335 L HN 0.335 nan 8.230 nan 0.000 0.457 336 H N -0.008 119.079 119.070 0.028 0.000 2.509 336 H HA 0.110 4.666 4.556 -0.001 0.000 0.359 336 H C 0.318 175.749 175.328 0.172 0.000 1.253 336 H CA -1.016 55.102 56.048 0.117 0.000 1.373 336 H CB 1.468 31.313 29.762 0.139 0.000 1.555 336 H HN 0.580 nan 8.280 nan 0.000 0.586 337 E N 1.441 121.824 120.200 0.305 0.000 2.077 337 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 337 E C 1.775 178.467 176.600 0.153 0.000 0.989 337 E CA 1.238 57.783 56.400 0.242 0.000 0.800 337 E CB -0.130 29.656 29.700 0.143 0.000 0.746 337 E HN 0.605 nan 8.360 nan 0.000 0.452 338 E N 1.080 121.314 120.200 0.057 0.000 2.118 338 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 338 E C 1.925 178.381 176.600 -0.240 0.000 0.992 338 E CA 1.186 57.498 56.400 -0.145 0.000 0.804 338 E CB -0.136 29.322 29.700 -0.404 0.000 0.741 338 E HN 0.360 nan 8.360 nan 0.000 0.458 339 E N -0.977 119.074 120.200 -0.249 0.000 2.208 339 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 339 E C 1.486 177.980 176.600 -0.177 0.000 0.988 339 E CA 0.576 56.822 56.400 -0.256 0.000 0.828 339 E CB -0.042 29.485 29.700 -0.288 0.000 0.763 339 E HN 0.393 nan 8.360 nan 0.000 0.478 340 Y N -0.021 120.239 120.300 -0.067 0.000 2.206 340 Y HA -0.187 4.363 4.550 -0.001 0.000 0.292 340 Y C 2.503 178.349 175.900 -0.090 0.000 1.123 340 Y CA 1.006 59.070 58.100 -0.060 0.000 1.142 340 Y CB -0.119 38.322 38.460 -0.031 0.000 1.006 340 Y HN 0.007 nan 8.280 nan 0.000 0.518 341 V N -1.423 118.543 119.914 0.087 0.000 2.490 341 V HA -0.235 3.884 4.120 -0.000 0.000 0.250 341 V C 1.813 177.912 176.094 0.008 0.000 1.061 341 V CA 1.593 63.908 62.300 0.026 0.000 1.064 341 V CB -0.906 30.972 31.823 0.092 0.000 0.670 341 V HN 0.423 nan 8.190 nan 0.000 0.461 342 L N -1.008 120.198 121.223 -0.027 0.000 2.156 342 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 342 L C 2.808 179.646 176.870 -0.053 0.000 1.095 342 L CA 1.890 56.698 54.840 -0.054 0.000 0.770 342 L CB -0.316 41.722 42.059 -0.035 0.000 0.914 342 L HN 0.292 nan 8.230 nan 0.000 0.439 343 M N -1.155 118.426 119.600 -0.033 0.000 2.229 343 M HA -0.222 4.257 4.480 -0.000 0.000 0.264 343 M C 2.211 178.499 176.300 -0.020 0.000 1.063 343 M CA 1.646 56.935 55.300 -0.019 0.000 1.114 343 M CB -0.246 32.345 32.600 -0.015 0.000 1.387 343 M HN 0.281 nan 8.290 nan 0.000 0.420 344 Q N -0.095 119.684 119.800 -0.035 0.000 2.123 344 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 344 Q C 2.275 178.274 176.000 -0.003 0.000 0.966 344 Q CA 1.448 57.223 55.803 -0.047 0.000 0.845 344 Q CB -0.206 28.446 28.738 -0.145 0.000 0.907 344 Q HN 0.564 nan 8.270 nan 0.000 0.439 345 A N 1.213 123.983 122.820 -0.083 0.000 1.845 345 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 345 A C 2.068 179.592 177.584 -0.100 0.000 1.195 345 A CA 1.248 53.106 52.037 -0.297 0.000 0.616 345 A CB -0.765 17.560 19.000 -1.125 0.000 0.832 345 A HN 0.289 nan 8.150 nan 0.000 0.443 346 I N -0.324 120.199 120.570 -0.078 0.000 2.151 346 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 346 I C 2.878 179.059 176.117 0.108 0.000 1.080 346 I CA 1.743 63.096 61.300 0.089 0.000 1.339 346 I CB -0.305 37.746 38.000 0.084 0.000 1.039 346 I HN 0.445 nan 8.210 nan 0.000 0.409 347 S N 0.843 116.572 115.700 0.048 0.000 2.356 347 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 347 S C 2.033 176.644 174.600 0.018 0.000 1.032 347 S CA 1.416 59.632 58.200 0.027 0.000 1.005 347 S CB -0.366 62.828 63.200 -0.010 0.000 0.867 347 S HN 0.338 nan 8.310 nan 0.000 0.449 348 L N 0.425 121.643 121.223 -0.009 0.000 2.046 348 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 348 L C 0.445 177.211 176.870 -0.173 0.000 1.077 348 L CA 1.656 56.409 54.840 -0.146 0.000 0.747 348 L CB -0.604 41.280 42.059 -0.293 0.000 0.896 348 L HN 0.358 nan 8.230 nan 0.000 0.432 349 F N 0.141 120.128 119.950 0.062 0.000 2.759 349 F HA 0.307 4.834 4.527 -0.000 0.000 0.322 349 F C 0.712 176.583 175.800 0.118 0.000 1.199 349 F CA -0.346 57.738 58.000 0.141 0.000 1.272 349 F CB -0.457 38.680 39.000 0.227 0.000 1.467 349 F HN -0.164 nan 8.300 nan 0.000 0.561 350 S N 3.460 119.267 115.700 0.180 0.000 2.422 350 S HA 0.179 4.648 4.470 -0.000 0.000 0.298 350 S C -1.340 173.336 174.600 0.127 0.000 1.118 350 S CA -1.039 57.243 58.200 0.136 0.000 1.083 350 S CB 1.167 64.414 63.200 0.077 0.000 0.971 350 S HN 0.221 nan 8.310 nan 0.000 0.478 351 P HA -0.063 nan 4.420 nan 0.000 0.226 351 P C 0.172 177.531 177.300 0.099 0.000 1.153 351 P CA 0.810 63.995 63.100 0.142 0.000 0.777 351 P CB -0.037 31.753 31.700 0.150 0.000 0.794 352 D N -1.175 119.263 120.400 0.064 0.000 2.325 352 D HA 0.003 4.643 4.640 -0.000 0.000 0.234 352 D C 0.479 176.795 176.300 0.026 0.000 1.122 352 D CA -0.122 53.896 54.000 0.031 0.000 0.850 352 D CB -0.460 40.352 40.800 0.020 0.000 0.921 352 D HN -0.042 nan 8.370 nan 0.000 0.513 353 R N 2.186 122.708 120.500 0.035 0.000 2.389 353 R HA 0.226 4.566 4.340 -0.000 0.000 0.295 353 R C -2.205 174.104 176.300 0.015 0.000 1.075 353 R CA -1.863 54.247 56.100 0.017 0.000 1.005 353 R CB -0.130 30.178 30.300 0.013 0.000 0.987 353 R HN 0.156 nan 8.270 nan 0.000 0.452 354 P HA 0.038 nan 4.420 nan 0.000 0.263 354 P C 0.429 177.729 177.300 0.000 0.000 1.247 354 P CA 0.501 63.601 63.100 0.001 0.000 0.876 354 P CB 0.331 32.026 31.700 -0.008 0.000 0.928 355 G N 2.004 110.812 108.800 0.014 0.000 2.485 355 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.181 355 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.181 355 G C -0.124 174.789 174.900 0.021 0.000 0.999 355 G CA -0.423 44.683 45.100 0.010 0.000 0.721 355 G HN 0.427 nan 8.290 nan 0.000 0.486 356 V N 2.370 122.310 119.914 0.044 0.000 2.655 356 V HA 0.345 4.465 4.120 -0.000 0.000 0.300 356 V C 1.720 177.859 176.094 0.074 0.000 1.044 356 V CA 0.583 62.916 62.300 0.055 0.000 1.095 356 V CB 1.372 33.251 31.823 0.093 0.000 0.952 356 V HN 0.295 nan 8.190 nan 0.000 0.485 357 L N 2.282 123.504 121.223 -0.002 0.000 2.347 357 L HA 0.141 4.481 4.340 -0.000 0.000 0.196 357 L C 1.445 178.163 176.870 -0.253 0.000 1.072 357 L CA 0.292 55.092 54.840 -0.067 0.000 0.817 357 L CB -0.226 41.795 42.059 -0.064 0.000 1.029 357 L HN 0.516 nan 8.230 nan 0.000 0.478 358 Q N 1.098 120.792 119.800 -0.176 0.000 2.639 358 Q HA -0.023 4.317 4.340 -0.000 0.000 0.301 358 Q C 1.013 176.924 176.000 -0.147 0.000 1.029 358 Q CA 0.094 55.777 55.803 -0.199 0.000 0.936 358 Q CB -0.158 28.529 28.738 -0.085 0.000 1.354 358 Q HN 0.589 nan 8.270 nan 0.000 0.417 359 H N -2.137 116.953 119.070 0.033 0.000 2.518 359 H HA -0.025 4.530 4.556 -0.001 0.000 0.292 359 H C 1.632 176.989 175.328 0.049 0.000 1.068 359 H CA 0.869 56.944 56.048 0.045 0.000 1.275 359 H CB 0.138 29.919 29.762 0.033 0.000 1.375 359 H HN 0.013 nan 8.280 nan 0.000 0.563 360 R N 0.973 121.534 120.500 0.102 0.000 2.062 360 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 360 R C 2.056 178.400 176.300 0.074 0.000 1.125 360 R CA 1.074 57.251 56.100 0.129 0.000 0.966 360 R CB -0.309 30.027 30.300 0.059 0.000 0.861 360 R HN 0.395 nan 8.270 nan 0.000 0.433 361 V N 0.599 120.535 119.914 0.037 0.000 2.307 361 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 361 V C 2.545 178.700 176.094 0.101 0.000 1.045 361 V CA 1.486 63.816 62.300 0.050 0.000 1.024 361 V CB -0.476 31.368 31.823 0.036 0.000 0.651 361 V HN 0.042 nan 8.190 nan 0.000 0.449 362 V N 0.607 120.609 119.914 0.146 0.000 2.469 362 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 362 V C 2.272 178.489 176.094 0.205 0.000 1.064 362 V CA 2.389 64.834 62.300 0.243 0.000 1.066 362 V CB -0.725 31.243 31.823 0.242 0.000 0.667 362 V HN 0.635 nan 8.190 nan 0.000 0.461 363 D N -0.432 120.060 120.400 0.153 0.000 2.117 363 D HA -0.169 4.470 4.640 -0.000 0.000 0.198 363 D C 2.293 178.642 176.300 0.081 0.000 0.982 363 D CA 1.241 55.316 54.000 0.124 0.000 0.828 363 D CB -0.047 40.823 40.800 0.116 0.000 0.967 363 D HN 0.483 nan 8.370 nan 0.000 0.464 364 Q N -0.457 119.375 119.800 0.053 0.000 2.119 364 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 364 Q C 2.365 178.330 176.000 -0.058 0.000 0.972 364 Q CA 0.596 56.401 55.803 0.003 0.000 0.847 364 Q CB 0.065 28.801 28.738 -0.005 0.000 0.903 364 Q HN 0.369 nan 8.270 nan 0.000 0.433 365 L N 0.446 121.634 121.223 -0.060 0.000 2.027 365 L HA -0.234 4.105 4.340 -0.000 0.000 0.206 365 L C 2.679 179.444 176.870 -0.175 0.000 1.074 365 L CA 1.329 56.026 54.840 -0.238 0.000 0.745 365 L CB -0.347 41.597 42.059 -0.192 0.000 0.898 365 L HN 0.307 nan 8.230 nan 0.000 0.433 366 Q N -0.124 119.742 119.800 0.109 0.000 2.135 366 Q HA -0.299 4.040 4.340 -0.000 0.000 0.204 366 Q C 2.074 178.162 176.000 0.147 0.000 0.981 366 Q CA 1.966 57.916 55.803 0.245 0.000 0.856 366 Q CB 0.013 28.890 28.738 0.232 0.000 0.902 366 Q HN 0.487 nan 8.270 nan 0.000 0.425 367 E N -0.228 120.003 120.200 0.052 0.000 2.072 367 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 367 E C 1.929 178.508 176.600 -0.035 0.000 0.982 367 E CA 0.979 57.399 56.400 0.033 0.000 0.803 367 E CB 0.103 29.813 29.700 0.017 0.000 0.755 367 E HN 0.480 nan 8.360 nan 0.000 0.453 368 Q N -0.610 119.090 119.800 -0.166 0.000 2.170 368 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 368 Q C 1.883 177.720 176.000 -0.273 0.000 0.976 368 Q CA 1.375 57.014 55.803 -0.273 0.000 0.858 368 Q CB -0.104 28.365 28.738 -0.447 0.000 0.907 368 Q HN 0.353 nan 8.270 nan 0.000 0.433 369 F N 0.324 120.196 119.950 -0.130 0.000 2.163 369 F HA -0.120 4.407 4.527 -0.001 0.000 0.297 369 F C 2.445 178.240 175.800 -0.009 0.000 1.094 369 F CA 0.494 58.428 58.000 -0.111 0.000 1.290 369 F CB -0.161 38.761 39.000 -0.130 0.000 1.017 369 F HN 0.082 nan 8.300 nan 0.000 0.483 370 A N 0.598 123.555 122.820 0.228 0.000 1.902 370 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 370 A C 2.139 179.791 177.584 0.113 0.000 1.181 370 A CA 1.500 53.707 52.037 0.283 0.000 0.623 370 A CB -1.039 18.149 19.000 0.314 0.000 0.818 370 A HN 0.386 nan 8.150 nan 0.000 0.443 371 I N -0.588 119.982 120.570 0.000 0.000 2.179 371 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 371 I C 2.599 178.656 176.117 -0.100 0.000 1.088 371 I CA 1.764 62.997 61.300 -0.112 0.000 1.357 371 I CB -0.701 37.249 38.000 -0.084 0.000 1.051 371 I HN 0.245 nan 8.210 nan 0.000 0.409 372 T N 1.247 115.784 114.554 -0.029 0.000 2.720 372 T HA -0.192 4.157 4.350 -0.000 0.000 0.268 372 T C 1.854 176.587 174.700 0.055 0.000 1.037 372 T CA 1.387 63.496 62.100 0.015 0.000 1.144 372 T CB -0.326 68.565 68.868 0.038 0.000 0.864 372 T HN 0.169 nan 8.240 nan 0.000 0.444 373 L N 1.389 122.654 121.223 0.070 0.000 2.046 373 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 373 L C 2.329 179.236 176.870 0.061 0.000 1.077 373 L CA 1.894 56.800 54.840 0.110 0.000 0.747 373 L CB -0.555 41.637 42.059 0.222 0.000 0.896 373 L HN 0.107 nan 8.230 nan 0.000 0.432 374 K N -1.254 118.997 120.400 -0.248 0.000 2.057 374 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 374 K C 2.024 178.496 176.600 -0.213 0.000 1.049 374 K CA 1.605 57.557 56.287 -0.559 0.000 0.931 374 K CB -0.083 31.698 32.500 -1.198 0.000 0.714 374 K HN 0.372 nan 8.250 nan 0.000 0.440 375 S N -0.016 115.606 115.700 -0.130 0.000 2.368 375 S HA -0.153 4.316 4.470 -0.000 0.000 0.224 375 S C 1.593 176.195 174.600 0.002 0.000 1.029 375 S CA 1.114 59.279 58.200 -0.060 0.000 0.988 375 S CB -0.500 62.676 63.200 -0.040 0.000 0.838 375 S HN 0.450 nan 8.310 nan 0.000 0.462 376 Y N 2.297 122.564 120.300 -0.056 0.000 2.165 376 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 376 Y C 1.817 177.692 175.900 -0.041 0.000 1.155 376 Y CA 1.263 59.346 58.100 -0.029 0.000 1.164 376 Y CB -0.416 38.039 38.460 -0.010 0.000 0.978 376 Y HN 0.195 nan 8.280 nan 0.000 0.513 377 I N 0.119 120.774 120.570 0.142 0.000 2.252 377 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 377 I C 1.951 178.046 176.117 -0.038 0.000 1.102 377 I CA 1.660 62.990 61.300 0.051 0.000 1.385 377 I CB -0.433 37.627 38.000 0.101 0.000 1.064 377 I HN 0.243 nan 8.210 nan 0.000 0.414 378 E N -0.110 120.064 120.200 -0.044 0.000 2.418 378 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 378 E C 1.801 178.358 176.600 -0.072 0.000 1.026 378 E CA 0.655 57.024 56.400 -0.052 0.000 0.862 378 E CB 0.019 29.685 29.700 -0.057 0.000 0.799 378 E HN 0.543 nan 8.360 nan 0.000 0.518 379 C N 0.021 119.253 119.300 -0.113 0.000 3.065 379 C HA 0.203 4.663 4.460 -0.000 0.000 0.285 379 C C 1.367 176.256 174.990 -0.169 0.000 1.257 379 C CA -0.229 58.712 59.018 -0.128 0.000 1.691 379 C CB -0.511 27.152 27.740 -0.128 0.000 2.089 379 C HN 0.387 nan 8.230 nan 0.000 0.630 380 N N 0.321 118.884 118.700 -0.228 0.000 2.168 380 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 380 N C 0.120 175.597 175.510 -0.056 0.000 1.259 380 N CA 0.127 53.053 53.050 -0.207 0.000 0.902 380 N CB 0.275 38.477 38.487 -0.474 0.000 1.079 380 N HN 0.387 nan 8.380 nan 0.000 0.507 381 R N 0.978 121.464 120.500 -0.024 0.000 2.585 381 R HA 0.279 4.619 4.340 -0.000 0.000 0.278 381 R C -2.177 174.191 176.300 0.113 0.000 1.663 381 R CA -1.064 55.119 56.100 0.138 0.000 1.592 381 R CB 1.403 31.771 30.300 0.112 0.000 1.200 381 R HN 0.063 nan 8.270 nan 0.000 0.611 382 P HA -0.096 nan 4.420 nan 0.000 0.240 382 P C -0.369 176.904 177.300 -0.044 0.000 1.190 382 P CA 0.423 63.518 63.100 -0.009 0.000 0.781 382 P CB 0.434 32.122 31.700 -0.021 0.000 0.931 383 Q N 0.783 120.535 119.800 -0.081 0.000 2.304 383 Q HA 0.014 4.354 4.340 -0.000 0.000 0.301 383 Q C -1.766 174.124 176.000 -0.183 0.000 1.063 383 Q CA -1.115 54.569 55.803 -0.197 0.000 0.947 383 Q CB -0.594 27.883 28.738 -0.436 0.000 1.201 383 Q HN 0.158 nan 8.270 nan 0.000 0.389 384 P HA -0.160 nan 4.420 nan 0.000 0.220 384 P C 0.860 178.095 177.300 -0.107 0.000 1.144 384 P CA 1.951 64.981 63.100 -0.116 0.000 0.800 384 P CB 0.147 31.797 31.700 -0.084 0.000 0.772 385 A N -1.292 121.439 122.820 -0.149 0.000 2.016 385 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 385 A C 1.460 179.079 177.584 0.058 0.000 1.162 385 A CA 0.982 52.973 52.037 -0.076 0.000 0.662 385 A CB -1.389 17.534 19.000 -0.129 0.000 0.812 385 A HN 0.338 nan 8.150 nan 0.000 0.450 386 H N -0.652 118.403 119.070 -0.025 0.000 2.567 386 H HA 0.186 4.742 4.556 -0.000 0.000 0.294 386 H C 0.005 175.296 175.328 -0.063 0.000 1.050 386 H CA -0.637 55.397 56.048 -0.023 0.000 1.168 386 H CB 0.118 29.868 29.762 -0.020 0.000 1.422 386 H HN 0.292 nan 8.280 nan 0.000 0.562 387 R N 0.456 120.933 120.500 -0.038 0.000 2.389 387 R HA 0.066 4.406 4.340 -0.000 0.000 0.295 387 R C -0.243 175.934 176.300 -0.205 0.000 1.075 387 R CA -0.034 55.872 56.100 -0.323 0.000 1.005 387 R CB 0.291 30.228 30.300 -0.604 0.000 0.987 387 R HN 0.391 nan 8.270 nan 0.000 0.452 388 F N -0.198 119.802 119.950 0.084 0.000 2.914 388 F HA -0.308 4.219 4.527 -0.000 0.000 0.304 388 F C 1.265 177.108 175.800 0.072 0.000 0.712 388 F CA -0.142 57.905 58.000 0.079 0.000 1.211 388 F CB -1.265 37.766 39.000 0.052 0.000 1.515 388 F HN 0.487 nan 8.300 nan 0.000 0.350 389 L N 0.578 121.917 121.223 0.193 0.000 1.989 389 L HA -0.174 4.165 4.340 -0.000 0.000 0.211 389 L C 2.303 179.241 176.870 0.113 0.000 1.071 389 L CA 2.490 57.401 54.840 0.119 0.000 0.749 389 L CB -0.856 41.235 42.059 0.054 0.000 0.890 389 L HN 0.280 nan 8.230 nan 0.000 0.431 390 F N -0.197 119.779 119.950 0.044 0.000 2.091 390 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 390 F C 2.076 177.905 175.800 0.049 0.000 1.103 390 F CA 1.989 60.010 58.000 0.036 0.000 1.228 390 F CB -0.462 38.566 39.000 0.047 0.000 0.984 390 F HN 0.085 nan 8.300 nan 0.000 0.477 391 L N -0.187 120.986 121.223 -0.082 0.000 2.141 391 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 391 L C 2.400 179.183 176.870 -0.144 0.000 1.094 391 L CA 1.256 55.990 54.840 -0.177 0.000 0.763 391 L CB -0.644 41.433 42.059 0.030 0.000 0.908 391 L HN 0.117 nan 8.230 nan 0.000 0.437 392 K N 0.249 120.616 120.400 -0.054 0.000 2.097 392 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 392 K C 2.049 178.594 176.600 -0.092 0.000 1.050 392 K CA 1.086 57.346 56.287 -0.044 0.000 0.938 392 K CB -0.018 32.486 32.500 0.007 0.000 0.718 392 K HN 0.253 nan 8.250 nan 0.000 0.442 393 I N 0.717 121.202 120.570 -0.141 0.000 2.252 393 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 393 I C 2.145 178.160 176.117 -0.171 0.000 1.102 393 I CA 0.831 62.038 61.300 -0.155 0.000 1.385 393 I CB -0.123 37.782 38.000 -0.159 0.000 1.064 393 I HN 0.163 nan 8.210 nan 0.000 0.414 394 M N 0.302 119.725 119.600 -0.295 0.000 2.296 394 M HA -0.100 4.379 4.480 -0.000 0.000 0.265 394 M C 2.495 178.721 176.300 -0.123 0.000 1.064 394 M CA 1.514 56.662 55.300 -0.254 0.000 1.109 394 M CB -1.390 30.964 32.600 -0.409 0.000 1.396 394 M HN 0.270 nan 8.290 nan 0.000 0.430 395 A N -0.017 122.743 122.820 -0.100 0.000 1.897 395 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 395 A C 2.177 179.770 177.584 0.014 0.000 1.181 395 A CA 1.099 53.113 52.037 -0.039 0.000 0.620 395 A CB -0.343 18.637 19.000 -0.035 0.000 0.821 395 A HN 0.332 nan 8.150 nan 0.000 0.443 396 M N -0.156 119.461 119.600 0.028 0.000 2.149 396 M HA -0.071 4.408 4.480 -0.000 0.000 0.261 396 M C 2.083 178.506 176.300 0.205 0.000 1.064 396 M CA 1.248 56.634 55.300 0.144 0.000 1.102 396 M CB -1.403 31.239 32.600 0.070 0.000 1.369 396 M HN 0.383 nan 8.290 nan 0.000 0.408 397 L N -0.833 120.442 121.223 0.087 0.000 2.141 397 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 397 L C 2.363 179.247 176.870 0.024 0.000 1.094 397 L CA 1.077 55.951 54.840 0.055 0.000 0.763 397 L CB -0.910 41.158 42.059 0.014 0.000 0.908 397 L HN 0.302 nan 8.230 nan 0.000 0.437 398 T N -1.256 113.310 114.554 0.019 0.000 2.904 398 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 398 T C 1.854 176.562 174.700 0.013 0.000 1.059 398 T CA 0.850 62.956 62.100 0.010 0.000 1.137 398 T CB -0.009 68.861 68.868 0.004 0.000 0.879 398 T HN 0.203 nan 8.240 nan 0.000 0.467 399 E N 0.912 121.135 120.200 0.038 0.000 2.072 399 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 399 E C 2.150 178.714 176.600 -0.060 0.000 0.985 399 E CA 0.646 57.069 56.400 0.039 0.000 0.801 399 E CB -0.369 29.419 29.700 0.146 0.000 0.750 399 E HN 0.293 nan 8.360 nan 0.000 0.452 400 L N 1.276 122.418 121.223 -0.134 0.000 2.083 400 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 400 L C 2.269 179.064 176.870 -0.124 0.000 1.083 400 L CA 1.553 56.187 54.840 -0.343 0.000 0.752 400 L CB -0.313 41.525 42.059 -0.368 0.000 0.899 400 L HN -0.061 nan 8.230 nan 0.000 0.433 401 R N -0.991 119.479 120.500 -0.051 0.000 2.096 401 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 401 R C 2.498 178.796 176.300 -0.003 0.000 1.127 401 R CA 1.330 57.425 56.100 -0.010 0.000 0.968 401 R CB -0.760 29.540 30.300 -0.001 0.000 0.861 401 R HN 0.492 nan 8.270 nan 0.000 0.440 402 S N 0.339 116.032 115.700 -0.011 0.000 2.357 402 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 402 S C 2.066 176.666 174.600 -0.000 0.000 1.031 402 S CA 0.637 58.835 58.200 -0.002 0.000 0.982 402 S CB -0.033 63.169 63.200 0.003 0.000 0.853 402 S HN 0.221 nan 8.310 nan 0.000 0.458 403 I N 2.073 122.634 120.570 -0.014 0.000 2.226 403 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 403 I C 2.465 178.606 176.117 0.040 0.000 1.100 403 I CA 1.483 62.789 61.300 0.009 0.000 1.374 403 I CB -0.537 37.433 38.000 -0.051 0.000 1.057 403 I HN 0.409 nan 8.210 nan 0.000 0.413 404 N N 1.561 120.307 118.700 0.078 0.000 2.058 404 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 404 N C 1.816 177.299 175.510 -0.045 0.000 1.037 404 N CA 1.995 55.073 53.050 0.047 0.000 0.848 404 N CB -0.189 38.420 38.487 0.203 0.000 1.021 404 N HN 0.291 nan 8.380 nan 0.000 0.422 405 A N -0.386 122.432 122.820 -0.004 0.000 2.070 405 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 405 A C 2.133 179.712 177.584 -0.008 0.000 1.159 405 A CA 1.160 53.194 52.037 -0.005 0.000 0.656 405 A CB -0.560 18.440 19.000 -0.001 0.000 0.800 405 A HN 0.423 nan 8.150 nan 0.000 0.453 406 Q N -0.959 118.836 119.800 -0.008 0.000 2.163 406 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 406 Q C 1.790 177.773 176.000 -0.028 0.000 0.954 406 Q CA 1.674 57.471 55.803 -0.009 0.000 0.851 406 Q CB -0.352 28.390 28.738 0.007 0.000 0.928 406 Q HN 0.852 nan 8.270 nan 0.000 0.459 407 H N -0.184 118.780 119.070 -0.178 0.000 2.326 407 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 407 H C 1.787 177.017 175.328 -0.164 0.000 1.081 407 H CA 2.444 58.335 56.048 -0.261 0.000 1.334 407 H CB 0.036 29.404 29.762 -0.657 0.000 1.385 407 H HN 0.169 nan 8.280 nan 0.000 0.504 408 T N 0.651 115.211 114.554 0.011 0.000 2.624 408 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 408 T C 1.917 176.629 174.700 0.021 0.000 1.041 408 T CA 2.038 64.215 62.100 0.128 0.000 1.159 408 T CB -0.290 68.666 68.868 0.148 0.000 0.863 408 T HN 0.512 nan 8.240 nan 0.000 0.434 409 Q N 0.240 120.033 119.800 -0.013 0.000 2.061 409 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 409 Q C 2.524 178.489 176.000 -0.059 0.000 0.984 409 Q CA 1.498 57.286 55.803 -0.024 0.000 0.846 409 Q CB -0.234 28.491 28.738 -0.022 0.000 0.902 409 Q HN 0.421 nan 8.270 nan 0.000 0.421 410 R N 0.798 121.228 120.500 -0.117 0.000 2.096 410 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 410 R C 2.198 178.399 176.300 -0.166 0.000 1.127 410 R CA 0.965 56.973 56.100 -0.153 0.000 0.968 410 R CB -0.240 29.925 30.300 -0.225 0.000 0.861 410 R HN 0.316 nan 8.270 nan 0.000 0.440 411 L N 0.570 121.653 121.223 -0.233 0.000 2.093 411 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 411 L C 1.949 178.809 176.870 -0.015 0.000 1.085 411 L CA 1.147 55.893 54.840 -0.157 0.000 0.755 411 L CB -0.049 41.826 42.059 -0.307 0.000 0.904 411 L HN 0.283 nan 8.230 nan 0.000 0.435 412 L N -0.776 120.423 121.223 -0.041 0.000 2.217 412 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 412 L C 2.664 179.542 176.870 0.013 0.000 1.107 412 L CA 0.792 55.624 54.840 -0.013 0.000 0.783 412 L CB -0.429 41.633 42.059 0.004 0.000 0.919 412 L HN 0.235 nan 8.230 nan 0.000 0.442 413 R N 0.024 120.531 120.500 0.012 0.000 2.115 413 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 413 R C 2.222 178.568 176.300 0.077 0.000 1.100 413 R CA 1.088 57.204 56.100 0.027 0.000 0.980 413 R CB -0.110 30.194 30.300 0.007 0.000 0.875 413 R HN 0.338 nan 8.270 nan 0.000 0.445 414 I N 0.125 120.768 120.570 0.123 0.000 2.333 414 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 414 I C 2.409 178.726 176.117 0.334 0.000 1.106 414 I CA 0.896 62.343 61.300 0.245 0.000 1.411 414 I CB -0.158 37.979 38.000 0.229 0.000 1.082 414 I HN 0.077 nan 8.210 nan 0.000 0.420 415 Q N 0.984 120.955 119.800 0.285 0.000 2.291 415 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 415 Q C 1.696 177.691 176.000 -0.008 0.000 0.976 415 Q CA 1.553 57.365 55.803 0.016 0.000 0.875 415 Q CB -0.247 28.362 28.738 -0.215 0.000 0.927 415 Q HN 0.375 nan 8.270 nan 0.000 0.450 416 D N -0.956 119.463 120.400 0.031 0.000 2.234 416 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 416 D C 1.482 177.791 176.300 0.015 0.000 0.962 416 D CA 0.777 54.782 54.000 0.009 0.000 0.855 416 D CB 0.263 41.073 40.800 0.015 0.000 0.951 416 D HN 0.406 nan 8.370 nan 0.000 0.500 417 I N -1.161 119.442 120.570 0.054 0.000 2.681 417 I HA -0.046 4.124 4.170 -0.000 0.000 0.247 417 I C 0.976 177.095 176.117 0.003 0.000 1.091 417 I CA 0.201 61.525 61.300 0.039 0.000 1.442 417 I CB 0.284 38.338 38.000 0.091 0.000 1.219 417 I HN -0.030 nan 8.210 nan 0.000 0.451 418 H N 3.762 122.788 119.070 -0.073 0.000 2.736 418 H HA 0.300 4.856 4.556 -0.000 0.000 0.271 418 H C -2.592 172.778 175.328 0.070 0.000 1.184 418 H CA -2.300 53.660 56.048 -0.147 0.000 1.378 418 H CB 1.000 30.433 29.762 -0.549 0.000 1.428 418 H HN -0.068 nan 8.280 nan 0.000 0.500 419 P HA -0.060 nan 4.420 nan 0.000 0.262 419 P C -0.111 177.149 177.300 -0.066 0.000 1.182 419 P CA 0.322 63.318 63.100 -0.173 0.000 0.761 419 P CB 0.222 31.799 31.700 -0.205 0.000 0.795 420 F N 0.418 120.372 119.950 0.007 0.000 2.828 420 F HA 0.471 4.997 4.527 -0.000 0.000 0.368 420 F C 0.647 176.474 175.800 0.046 0.000 0.877 420 F CA -0.531 57.509 58.000 0.066 0.000 1.071 420 F CB -0.735 38.355 39.000 0.151 0.000 1.006 420 F HN 0.252 nan 8.300 nan 0.000 0.598 421 A N 2.940 125.216 122.820 -0.906 0.000 2.584 421 A HA 0.399 4.719 4.320 -0.000 0.000 0.239 421 A C 0.812 178.329 177.584 -0.111 0.000 1.043 421 A CA 0.738 52.506 52.037 -0.447 0.000 0.756 421 A CB -0.633 18.043 19.000 -0.540 0.000 0.963 421 A HN 0.567 nan 8.150 nan 0.000 0.511 422 T N 1.006 115.584 114.554 0.041 0.000 2.816 422 T HA 0.435 4.785 4.350 -0.000 0.000 0.282 422 T C -1.825 172.911 174.700 0.059 0.000 0.993 422 T CA -1.311 60.834 62.100 0.076 0.000 0.994 422 T CB 0.614 69.569 68.868 0.145 0.000 1.025 422 T HN 0.314 nan 8.240 nan 0.000 0.529 423 P HA -0.090 nan 4.420 nan 0.000 0.216 423 P C 1.637 178.973 177.300 0.059 0.000 1.153 423 P CA 0.478 63.604 63.100 0.044 0.000 0.858 423 P CB -0.051 31.675 31.700 0.044 0.000 0.789 424 L N -1.560 119.719 121.223 0.094 0.000 2.056 424 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 424 L C 2.211 179.145 176.870 0.107 0.000 1.078 424 L CA 1.874 56.772 54.840 0.097 0.000 0.749 424 L CB -1.051 41.097 42.059 0.148 0.000 0.901 424 L HN -0.101 nan 8.230 nan 0.000 0.433 425 M N -1.454 118.263 119.600 0.195 0.000 2.374 425 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 425 M C 2.087 178.534 176.300 0.245 0.000 1.067 425 M CA 1.364 56.842 55.300 0.296 0.000 1.103 425 M CB -0.157 32.626 32.600 0.306 0.000 1.402 425 M HN 0.364 nan 8.290 nan 0.000 0.444 426 Q N -0.305 119.559 119.800 0.105 0.000 2.163 426 Q HA -0.080 4.259 4.340 -0.000 0.000 0.198 426 Q C 1.889 177.918 176.000 0.048 0.000 0.954 426 Q CA 0.689 56.528 55.803 0.060 0.000 0.851 426 Q CB 0.175 28.916 28.738 0.004 0.000 0.928 426 Q HN 0.374 nan 8.270 nan 0.000 0.459 427 E N 0.616 120.829 120.200 0.023 0.000 2.150 427 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 427 E C 1.932 178.495 176.600 -0.061 0.000 0.985 427 E CA 0.848 57.238 56.400 -0.017 0.000 0.814 427 E CB 0.128 29.815 29.700 -0.021 0.000 0.752 427 E HN 0.376 nan 8.360 nan 0.000 0.466 428 L N -1.005 120.162 121.223 -0.093 0.000 2.102 428 L HA -0.017 4.323 4.340 -0.000 0.000 0.202 428 L C 1.773 178.448 176.870 -0.324 0.000 1.076 428 L CA 0.658 55.332 54.840 -0.277 0.000 0.761 428 L CB -0.182 41.569 42.059 -0.512 0.000 0.921 428 L HN 0.010 nan 8.230 nan 0.000 0.444 429 F N 0.332 120.229 119.950 -0.088 0.000 2.732 429 F HA 0.293 4.820 4.527 -0.001 0.000 0.303 429 F C 1.401 177.170 175.800 -0.051 0.000 1.110 429 F CA 0.051 58.018 58.000 -0.055 0.000 1.355 429 F CB -0.479 38.504 39.000 -0.028 0.000 1.081 429 F HN 0.092 nan 8.300 nan 0.000 0.565 430 G N 2.228 111.068 108.800 0.067 0.000 2.387 430 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.270 430 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.270 430 G C -0.325 174.596 174.900 0.035 0.000 0.957 430 G CA 0.098 45.216 45.100 0.029 0.000 1.352 430 G HN 0.372 nan 8.290 nan 0.000 0.457 431 I N 0.000 120.583 120.570 0.022 0.000 2.984 431 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 431 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 431 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 431 I HN 0.000 nan 8.210 nan 0.000 0.494