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 2ot3_1_A DATA FIRST_RESID 139 DATA SEQUENCE SKEFIEFLKT FHKTGQEIYK QTKLFLEGMH YKRDLSIEEQ SECAQDFYHN DATA SEQUENCE VAERMQTRGK VPPERVEKIM DQIEKYIMTR LYKYVFCPET TDDEKKDLAI DATA SEQUENCE QKRIRALRWV TPQMLCVPVN EDIPEVSDMV VKAITDIIEM DSKRVPRDKL DATA SEQUENCE ACITKCSKHI FNAIKITKNE PASADDFLPT LIYIVLKGNP PRLQSNIQYI DATA SEQUENCE TRFCNPSRLM TGEDGYYFTN LCCAVAFIEK LDAQSLNLSQ EDFDRYMSGQ DATA SEQUENCE TSP 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 139 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.809 174.600 0.349 0.000 1.055 139 S CA 0.000 58.448 58.200 0.414 0.000 1.107 139 S CB 0.000 63.407 63.200 0.344 0.000 0.593 140 K N 1.522 122.057 120.400 0.224 0.000 2.097 140 K HA 0.154 4.479 4.320 0.009 0.000 0.205 140 K C 1.610 178.307 176.600 0.162 0.000 1.050 140 K CA 1.711 58.094 56.287 0.162 0.000 0.938 140 K CB -1.175 31.392 32.500 0.112 0.000 0.718 140 K HN 0.753 nan 8.250 nan 0.000 0.442 141 E N -1.024 119.289 120.200 0.188 0.000 2.150 141 E HA -0.083 4.272 4.350 0.009 0.000 0.193 141 E C 1.912 178.676 176.600 0.273 0.000 0.985 141 E CA 1.008 57.524 56.400 0.193 0.000 0.814 141 E CB -0.215 29.583 29.700 0.164 0.000 0.752 141 E HN 0.571 nan 8.360 nan 0.000 0.466 142 F N 1.530 121.563 119.950 0.139 0.000 2.146 142 F HA -0.127 4.405 4.527 0.009 0.000 0.298 142 F C 1.944 177.814 175.800 0.118 0.000 1.096 142 F CA 1.056 59.130 58.000 0.124 0.000 1.275 142 F CB -0.124 38.876 39.000 -0.001 0.000 1.008 142 F HN -0.111 nan 8.300 nan 0.000 0.480 143 I N 0.112 120.691 120.570 0.014 0.000 2.202 143 I HA -0.253 3.922 4.170 0.009 0.000 0.242 143 I C 2.339 178.377 176.117 -0.131 0.000 1.091 143 I CA 1.452 62.640 61.300 -0.186 0.000 1.368 143 I CB -0.551 37.371 38.000 -0.130 0.000 1.058 143 I HN 0.115 nan 8.210 nan 0.000 0.410 144 E N 0.432 120.627 120.200 -0.007 0.000 2.110 144 E HA -0.257 4.098 4.350 0.009 0.000 0.193 144 E C 2.115 178.745 176.600 0.050 0.000 0.988 144 E CA 1.408 57.817 56.400 0.015 0.000 0.804 144 E CB -0.302 29.432 29.700 0.056 0.000 0.745 144 E HN 0.424 nan 8.360 nan 0.000 0.458 145 F N 1.730 121.666 119.950 -0.024 0.000 2.075 145 F HA -0.174 4.359 4.527 0.009 0.000 0.297 145 F C 2.115 177.942 175.800 0.045 0.000 1.113 145 F CA 1.295 59.313 58.000 0.030 0.000 1.218 145 F CB -0.245 38.799 39.000 0.073 0.000 0.984 145 F HN -0.105 nan 8.300 nan 0.000 0.472 146 L N -0.031 121.098 121.223 -0.156 0.000 2.141 146 L HA -0.199 4.146 4.340 0.009 0.000 0.209 146 L C 2.426 179.218 176.870 -0.131 0.000 1.094 146 L CA 1.195 55.900 54.840 -0.226 0.000 0.763 146 L CB -0.632 41.191 42.059 -0.395 0.000 0.908 146 L HN 0.122 nan 8.230 nan 0.000 0.437 147 K N -0.436 119.871 120.400 -0.155 0.000 2.103 147 K HA -0.172 4.153 4.320 0.009 0.000 0.207 147 K C 1.990 178.512 176.600 -0.129 0.000 1.048 147 K CA 1.757 57.965 56.287 -0.130 0.000 0.930 147 K CB -0.210 32.218 32.500 -0.121 0.000 0.716 147 K HN 0.266 nan 8.250 nan 0.000 0.444 148 T N 0.681 115.127 114.554 -0.181 0.000 2.721 148 T HA -0.173 4.182 4.350 0.009 0.000 0.268 148 T C 1.119 175.575 174.700 -0.407 0.000 1.038 148 T CA 1.414 63.318 62.100 -0.327 0.000 1.145 148 T CB -0.238 68.326 68.868 -0.505 0.000 0.858 148 T HN 0.140 nan 8.240 nan 0.000 0.459 149 F N 0.405 120.207 119.950 -0.246 0.000 2.731 149 F HA 0.298 4.830 4.527 0.008 0.000 0.304 149 F C 1.809 177.536 175.800 -0.123 0.000 1.133 149 F CA 0.392 58.281 58.000 -0.184 0.000 1.380 149 F CB -1.538 37.341 39.000 -0.202 0.000 1.079 149 F HN 0.555 nan 8.300 nan 0.000 0.550 150 H N -1.127 117.936 119.070 -0.013 0.000 1.452 150 H HA -0.272 4.289 4.556 0.009 0.000 0.090 150 H C 1.573 176.904 175.328 0.005 0.000 0.692 150 H CA 1.155 57.191 56.048 -0.020 0.000 1.901 150 H CB -1.435 28.308 29.762 -0.032 0.000 2.257 150 H HN 0.271 nan 8.280 nan 0.000 0.961 151 K N 1.729 122.134 120.400 0.009 0.000 3.006 151 K HA 0.648 4.973 4.320 0.009 0.000 0.262 151 K C 1.456 178.074 176.600 0.030 0.000 1.289 151 K CA 1.533 57.830 56.287 0.016 0.000 1.245 151 K CB -1.442 31.064 32.500 0.010 0.000 1.614 151 K HN 2.039 nan 8.250 nan 0.000 0.322 152 T N -2.713 111.868 114.554 0.044 0.000 3.312 152 T HA 0.268 4.624 4.350 0.009 0.000 0.266 152 T C 2.102 176.818 174.700 0.027 0.000 0.849 152 T CA 1.023 63.149 62.100 0.045 0.000 0.897 152 T CB -0.234 68.680 68.868 0.076 0.000 1.251 152 T HN 0.460 nan 8.240 nan 0.000 0.564 153 G N 1.007 109.836 108.800 0.049 0.000 2.394 153 G HA2 0.013 3.978 3.960 0.009 0.000 0.215 153 G HA3 0.013 3.978 3.960 0.009 0.000 0.215 153 G C 1.661 176.562 174.900 0.001 0.000 1.165 153 G CA 1.632 46.731 45.100 -0.001 0.000 0.784 153 G HN 0.567 nan 8.290 nan 0.000 0.535 154 Q N 0.935 120.743 119.800 0.013 0.000 2.084 154 Q HA -0.031 4.314 4.340 0.009 0.000 0.202 154 Q C 2.457 178.522 176.000 0.110 0.000 0.978 154 Q CA 2.617 58.450 55.803 0.049 0.000 0.844 154 Q CB -0.743 28.010 28.738 0.026 0.000 0.898 154 Q HN 0.487 nan 8.270 nan 0.000 0.426 155 E N 0.524 120.769 120.200 0.075 0.000 2.072 155 E HA -0.110 4.245 4.350 0.009 0.000 0.191 155 E C 1.961 178.621 176.600 0.100 0.000 0.985 155 E CA 1.478 57.925 56.400 0.079 0.000 0.801 155 E CB -0.903 28.827 29.700 0.050 0.000 0.750 155 E HN 0.594 nan 8.360 nan 0.000 0.452 156 I N -0.942 119.679 120.570 0.085 0.000 2.226 156 I HA -0.182 3.994 4.170 0.009 0.000 0.245 156 I C 2.655 178.894 176.117 0.203 0.000 1.100 156 I CA 1.694 63.062 61.300 0.113 0.000 1.374 156 I CB -0.234 37.791 38.000 0.041 0.000 1.057 156 I HN 0.438 nan 8.210 nan 0.000 0.413 157 Y N 2.022 122.343 120.300 0.035 0.000 2.145 157 Y HA -0.338 4.217 4.550 0.008 0.000 0.286 157 Y C 2.631 178.603 175.900 0.121 0.000 1.145 157 Y CA 2.141 60.273 58.100 0.055 0.000 1.148 157 Y CB -0.252 38.177 38.460 -0.052 0.000 0.981 157 Y HN 0.017 nan 8.280 nan 0.000 0.507 158 K N -0.056 120.441 120.400 0.162 0.000 2.009 158 K HA -0.284 4.041 4.320 0.009 0.000 0.210 158 K C 2.372 179.012 176.600 0.066 0.000 1.049 158 K CA 2.343 58.677 56.287 0.079 0.000 0.929 158 K CB -0.592 31.976 32.500 0.113 0.000 0.714 158 K HN 0.427 nan 8.250 nan 0.000 0.440 159 Q N 0.182 120.064 119.800 0.136 0.000 2.170 159 Q HA -0.137 4.208 4.340 0.009 0.000 0.203 159 Q C 2.136 178.316 176.000 0.300 0.000 0.976 159 Q CA 2.290 58.221 55.803 0.212 0.000 0.858 159 Q CB -1.402 27.476 28.738 0.234 0.000 0.907 159 Q HN 0.625 nan 8.270 nan 0.000 0.433 160 T N 0.628 115.357 114.554 0.291 0.000 2.812 160 T HA -0.072 4.283 4.350 0.009 0.000 0.264 160 T C 1.931 176.665 174.700 0.056 0.000 1.042 160 T CA 1.065 63.318 62.100 0.254 0.000 1.140 160 T CB -0.040 69.069 68.868 0.402 0.000 0.870 160 T HN 0.472 nan 8.240 nan 0.000 0.445 161 K N 0.654 121.014 120.400 -0.067 0.000 2.097 161 K HA 0.034 4.360 4.320 0.009 0.000 0.205 161 K C 2.182 178.727 176.600 -0.092 0.000 1.050 161 K CA 0.681 56.890 56.287 -0.130 0.000 0.938 161 K CB -0.488 31.855 32.500 -0.261 0.000 0.718 161 K HN 0.192 nan 8.250 nan 0.000 0.442 162 L N 0.723 121.925 121.223 -0.034 0.000 2.017 162 L HA -0.169 4.176 4.340 0.009 0.000 0.208 162 L C 2.250 179.091 176.870 -0.048 0.000 1.073 162 L CA 1.474 56.304 54.840 -0.016 0.000 0.745 162 L CB -1.126 40.962 42.059 0.047 0.000 0.894 162 L HN 0.103 nan 8.230 nan 0.000 0.432 163 F N -0.633 119.191 119.950 -0.211 0.000 2.095 163 F HA -0.259 4.273 4.527 0.008 0.000 0.298 163 F C 2.161 177.771 175.800 -0.317 0.000 1.104 163 F CA 1.486 59.270 58.000 -0.359 0.000 1.232 163 F CB -0.543 37.882 39.000 -0.959 0.000 0.987 163 F HN 0.043 nan 8.300 nan 0.000 0.475 164 L N 1.088 121.853 121.223 -0.765 0.000 2.083 164 L HA -0.165 4.180 4.340 0.009 0.000 0.209 164 L C 2.539 179.122 176.870 -0.479 0.000 1.083 164 L CA 2.115 56.505 54.840 -0.750 0.000 0.752 164 L CB -1.484 40.352 42.059 -0.372 0.000 0.899 164 L HN 0.512 nan 8.230 nan 0.000 0.433 165 E N -1.034 118.980 120.200 -0.310 0.000 2.072 165 E HA -0.153 4.202 4.350 0.009 0.000 0.191 165 E C 2.177 178.646 176.600 -0.219 0.000 0.985 165 E CA 1.044 57.316 56.400 -0.214 0.000 0.801 165 E CB -0.346 29.275 29.700 -0.132 0.000 0.750 165 E HN 0.418 nan 8.360 nan 0.000 0.452 166 G N 1.367 110.030 108.800 -0.228 0.000 2.440 166 G HA2 -0.262 3.703 3.960 0.009 0.000 0.218 166 G HA3 -0.262 3.703 3.960 0.009 0.000 0.218 166 G C 1.582 176.342 174.900 -0.233 0.000 1.154 166 G CA 1.126 46.117 45.100 -0.182 0.000 0.767 166 G HN 0.196 nan 8.290 nan 0.000 0.552 167 M N 0.677 120.035 119.600 -0.404 0.000 2.159 167 M HA -0.031 4.454 4.480 0.009 0.000 0.263 167 M C 2.598 178.727 176.300 -0.286 0.000 1.063 167 M CA 1.781 56.861 55.300 -0.366 0.000 1.110 167 M CB -1.744 30.523 32.600 -0.554 0.000 1.374 167 M HN 0.607 nan 8.290 nan 0.000 0.411 168 H N -2.099 116.788 119.070 -0.304 0.000 2.352 168 H HA -0.142 4.419 4.556 0.009 0.000 0.299 168 H C 2.078 177.289 175.328 -0.196 0.000 1.097 168 H CA 2.264 58.148 56.048 -0.274 0.000 1.311 168 H CB -1.542 28.072 29.762 -0.246 0.000 1.377 168 H HN 0.644 nan 8.280 nan 0.000 0.504 169 Y N 0.634 120.840 120.300 -0.157 0.000 2.502 169 Y HA 0.421 4.977 4.550 0.009 0.000 0.295 169 Y C 2.099 177.947 175.900 -0.088 0.000 1.193 169 Y CA 0.773 58.808 58.100 -0.108 0.000 1.295 169 Y CB -0.347 38.061 38.460 -0.087 0.000 1.059 169 Y HN 0.585 nan 8.280 nan 0.000 0.514 170 K N -0.837 119.503 120.400 -0.101 0.000 2.438 170 K HA 0.160 4.485 4.320 0.009 0.000 0.206 170 K C 2.312 178.876 176.600 -0.059 0.000 1.081 170 K CA 0.488 56.736 56.287 -0.064 0.000 1.053 170 K CB 0.514 32.985 32.500 -0.049 0.000 0.908 170 K HN 0.416 nan 8.250 nan 0.000 0.556 171 R N 1.318 121.760 120.500 -0.098 0.000 2.139 171 R HA -0.163 4.182 4.340 0.009 0.000 0.243 171 R C 1.554 177.829 176.300 -0.043 0.000 1.145 171 R CA 2.391 58.435 56.100 -0.093 0.000 0.976 171 R CB -1.900 28.301 30.300 -0.166 0.000 0.866 171 R HN 0.481 nan 8.270 nan 0.000 0.449 172 D N 0.047 120.423 120.400 -0.040 0.000 2.328 172 D HA 0.484 5.129 4.640 0.009 0.000 0.221 172 D C 0.865 177.160 176.300 -0.009 0.000 1.072 172 D CA 0.057 54.045 54.000 -0.021 0.000 0.850 172 D CB -0.053 40.733 40.800 -0.024 0.000 0.922 172 D HN 0.516 nan 8.370 nan 0.000 0.516 173 L N 0.757 121.976 121.223 -0.006 0.000 2.488 173 L HA 0.411 4.756 4.340 0.009 0.000 0.249 173 L C 1.449 178.330 176.870 0.018 0.000 1.151 173 L CA -0.829 54.014 54.840 0.005 0.000 0.806 173 L CB 1.410 43.473 42.059 0.006 0.000 1.261 173 L HN 0.287 nan 8.230 nan 0.000 0.484 174 S N -0.403 115.309 115.700 0.021 0.000 2.593 174 S HA 0.054 4.529 4.470 0.009 0.000 0.269 174 S C 0.830 175.458 174.600 0.047 0.000 1.334 174 S CA -0.519 57.698 58.200 0.027 0.000 1.015 174 S CB 0.952 64.163 63.200 0.019 0.000 0.912 174 S HN 0.484 nan 8.310 nan 0.000 0.541 175 I N 2.397 123.001 120.570 0.057 0.000 2.394 175 I HA 0.006 4.181 4.170 0.009 0.000 0.251 175 I C 2.802 178.950 176.117 0.051 0.000 1.136 175 I CA 2.104 63.462 61.300 0.097 0.000 1.425 175 I CB -1.419 36.649 38.000 0.113 0.000 1.079 175 I HN 0.992 nan 8.210 nan 0.000 0.425 176 E N 0.459 120.669 120.200 0.017 0.000 2.070 176 E HA -0.294 4.061 4.350 0.009 0.000 0.197 176 E C 2.148 178.745 176.600 -0.004 0.000 1.004 176 E CA 2.098 58.492 56.400 -0.011 0.000 0.805 176 E CB -1.503 28.194 29.700 -0.005 0.000 0.744 176 E HN 0.691 nan 8.360 nan 0.000 0.451 177 E N 0.658 120.869 120.200 0.019 0.000 2.072 177 E HA -0.242 4.113 4.350 0.009 0.000 0.191 177 E C 2.108 178.739 176.600 0.052 0.000 0.985 177 E CA 1.370 57.787 56.400 0.028 0.000 0.801 177 E CB -0.676 29.039 29.700 0.026 0.000 0.750 177 E HN 0.786 nan 8.360 nan 0.000 0.452 178 Q N -0.148 119.701 119.800 0.083 0.000 2.084 178 Q HA -0.107 4.238 4.340 0.009 0.000 0.202 178 Q C 2.585 178.691 176.000 0.177 0.000 0.978 178 Q CA 1.681 57.582 55.803 0.163 0.000 0.844 178 Q CB -0.180 28.702 28.738 0.240 0.000 0.898 178 Q HN 0.539 nan 8.270 nan 0.000 0.426 179 S N 0.604 116.289 115.700 -0.025 0.000 2.368 179 S HA -0.176 4.299 4.470 0.009 0.000 0.224 179 S C 1.672 176.205 174.600 -0.112 0.000 1.029 179 S CA 1.160 59.165 58.200 -0.325 0.000 0.988 179 S CB -0.004 62.910 63.200 -0.477 0.000 0.838 179 S HN 0.317 nan 8.310 nan 0.000 0.462 180 E N 0.013 120.192 120.200 -0.034 0.000 2.085 180 E HA -0.172 4.183 4.350 0.009 0.000 0.194 180 E C 2.401 179.038 176.600 0.061 0.000 0.994 180 E CA 1.281 57.686 56.400 0.009 0.000 0.801 180 E CB -0.390 29.318 29.700 0.013 0.000 0.743 180 E HN 0.634 nan 8.360 nan 0.000 0.453 181 C N 0.645 120.009 119.300 0.107 0.000 2.413 181 C HA -0.155 4.310 4.460 0.009 0.000 0.277 181 C C 2.916 178.049 174.990 0.238 0.000 1.228 181 C CA 1.339 60.470 59.018 0.188 0.000 1.731 181 C CB -0.980 26.888 27.740 0.214 0.000 2.042 181 C HN 0.520 nan 8.230 nan 0.000 0.468 182 A N -0.338 122.644 122.820 0.270 0.000 1.908 182 A HA -0.197 4.128 4.320 0.009 0.000 0.218 182 A C 2.202 179.747 177.584 -0.064 0.000 1.181 182 A CA 1.864 53.939 52.037 0.064 0.000 0.627 182 A CB -0.609 18.581 19.000 0.316 0.000 0.818 182 A HN 0.772 nan 8.150 nan 0.000 0.445 183 Q N -0.016 119.838 119.800 0.090 0.000 2.079 183 Q HA -0.146 4.199 4.340 0.009 0.000 0.200 183 Q C 1.569 177.625 176.000 0.094 0.000 0.974 183 Q CA 1.500 57.402 55.803 0.164 0.000 0.840 183 Q CB -0.575 28.210 28.738 0.078 0.000 0.898 183 Q HN 0.624 nan 8.270 nan 0.000 0.430 184 D N 0.427 120.864 120.400 0.061 0.000 2.116 184 D HA -0.160 4.485 4.640 0.009 0.000 0.193 184 D C 1.702 178.017 176.300 0.024 0.000 0.998 184 D CA 0.819 54.848 54.000 0.048 0.000 0.836 184 D CB -0.430 40.413 40.800 0.070 0.000 0.951 184 D HN 0.173 nan 8.370 nan 0.000 0.449 185 F N 0.813 120.650 119.950 -0.187 0.000 2.095 185 F HA -0.282 4.250 4.527 0.008 0.000 0.298 185 F C 2.106 177.735 175.800 -0.284 0.000 1.104 185 F CA 1.317 59.109 58.000 -0.345 0.000 1.232 185 F CB -0.630 37.854 39.000 -0.860 0.000 0.987 185 F HN -0.084 nan 8.300 nan 0.000 0.475 186 Y N 0.166 120.229 120.300 -0.395 0.000 2.128 186 Y HA -0.208 4.347 4.550 0.009 0.000 0.284 186 Y C 3.286 179.003 175.900 -0.305 0.000 1.154 186 Y CA 2.230 60.087 58.100 -0.405 0.000 1.149 186 Y CB -1.728 36.620 38.460 -0.186 0.000 0.976 186 Y HN 0.369 nan 8.280 nan 0.000 0.505 187 H N -0.579 118.480 119.070 -0.018 0.000 2.265 187 H HA -0.187 4.374 4.556 0.009 0.000 0.295 187 H C 2.035 177.313 175.328 -0.082 0.000 1.084 187 H CA 2.115 58.141 56.048 -0.037 0.000 1.261 187 H CB -1.498 28.261 29.762 -0.006 0.000 1.360 187 H HN 0.554 nan 8.280 nan 0.000 0.487 188 N N -0.264 118.375 118.700 -0.102 0.000 2.188 188 N HA -0.086 4.659 4.740 0.009 0.000 0.184 188 N C 2.030 177.459 175.510 -0.135 0.000 1.018 188 N CA 1.192 54.189 53.050 -0.088 0.000 0.858 188 N CB 0.122 38.589 38.487 -0.034 0.000 0.989 188 N HN 0.388 nan 8.380 nan 0.000 0.426 189 V N 1.136 120.880 119.914 -0.283 0.000 2.453 189 V HA -0.146 3.979 4.120 0.009 0.000 0.247 189 V C 2.291 178.281 176.094 -0.174 0.000 1.048 189 V CA 1.700 63.830 62.300 -0.284 0.000 1.049 189 V CB -0.723 30.755 31.823 -0.575 0.000 0.672 189 V HN 0.334 nan 8.190 nan 0.000 0.457 190 A N 0.128 122.853 122.820 -0.159 0.000 1.898 190 A HA -0.177 4.148 4.320 0.009 0.000 0.216 190 A C 2.305 179.851 177.584 -0.064 0.000 1.181 190 A CA 2.149 54.130 52.037 -0.094 0.000 0.620 190 A CB -0.661 18.294 19.000 -0.076 0.000 0.819 190 A HN 0.593 nan 8.150 nan 0.000 0.442 191 E N -0.775 119.389 120.200 -0.060 0.000 2.072 191 E HA -0.107 4.248 4.350 0.009 0.000 0.190 191 E C 2.235 178.816 176.600 -0.031 0.000 0.982 191 E CA 1.934 58.312 56.400 -0.037 0.000 0.803 191 E CB -1.193 28.489 29.700 -0.030 0.000 0.755 191 E HN 0.823 nan 8.360 nan 0.000 0.453 192 R N -0.048 120.430 120.500 -0.036 0.000 2.357 192 R HA 0.260 4.605 4.340 0.009 0.000 0.202 192 R C 2.181 178.468 176.300 -0.021 0.000 1.047 192 R CA 1.450 57.536 56.100 -0.022 0.000 1.034 192 R CB -0.947 29.343 30.300 -0.017 0.000 0.875 192 R HN 0.592 nan 8.270 nan 0.000 0.473 193 M N -0.872 118.709 119.600 -0.032 0.000 2.447 193 M HA -0.002 4.483 4.480 0.009 0.000 0.266 193 M C 2.281 178.573 176.300 -0.013 0.000 1.120 193 M CA 1.081 56.364 55.300 -0.028 0.000 1.166 193 M CB 0.231 32.803 32.600 -0.046 0.000 1.349 193 M HN 0.434 nan 8.290 nan 0.000 0.463 194 Q N -0.559 119.232 119.800 -0.014 0.000 2.083 194 Q HA -0.092 4.253 4.340 0.009 0.000 0.198 194 Q C 1.717 177.716 176.000 -0.002 0.000 0.969 194 Q CA 1.771 57.571 55.803 -0.006 0.000 0.838 194 Q CB -0.097 28.635 28.738 -0.009 0.000 0.900 194 Q HN 0.502 nan 8.270 nan 0.000 0.436 195 T N 0.930 115.481 114.554 -0.004 0.000 2.577 195 T HA -0.081 4.274 4.350 0.009 0.000 0.241 195 T C 1.554 176.256 174.700 0.003 0.000 1.163 195 T CA 1.357 63.456 62.100 -0.001 0.000 1.401 195 T CB -0.527 68.340 68.868 -0.001 0.000 0.956 195 T HN 0.315 nan 8.240 nan 0.000 0.397 196 R N 1.410 121.912 120.500 0.004 0.000 4.609 196 R HA 0.605 4.950 4.340 0.009 0.000 0.235 196 R C 1.074 177.380 176.300 0.010 0.000 1.836 196 R CA 0.490 56.595 56.100 0.008 0.000 1.564 196 R CB -1.290 29.015 30.300 0.009 0.000 1.382 196 R HN 0.724 nan 8.270 nan 0.000 0.776 197 G N -0.337 108.470 108.800 0.012 0.000 2.540 197 G HA2 0.124 4.089 3.960 0.009 0.000 0.163 197 G HA3 0.124 4.089 3.960 0.009 0.000 0.163 197 G C -0.152 174.764 174.900 0.026 0.000 1.501 197 G CA 0.012 45.123 45.100 0.019 0.000 0.715 197 G HN 0.540 nan 8.290 nan 0.000 1.086 198 K N 0.196 120.608 120.400 0.020 0.000 4.418 198 K HA -0.080 4.245 4.320 0.009 0.000 0.285 198 K C -0.490 176.131 176.600 0.035 0.000 0.874 198 K CA 0.540 56.840 56.287 0.022 0.000 0.844 198 K CB -2.022 30.488 32.500 0.016 0.000 1.691 198 K HN 0.361 nan 8.250 nan 0.000 0.433 199 V N 1.265 121.203 119.914 0.041 0.000 2.604 199 V HA 0.481 4.606 4.120 0.009 0.000 0.305 199 V C -1.906 174.219 176.094 0.053 0.000 1.043 199 V CA -2.137 60.204 62.300 0.067 0.000 0.888 199 V CB 1.937 33.813 31.823 0.088 0.000 0.995 199 V HN 0.309 nan 8.190 nan 0.000 0.429 200 P HA 0.253 nan 4.420 nan 0.000 0.271 200 P C -2.240 175.089 177.300 0.049 0.000 1.220 200 P CA -1.402 61.726 63.100 0.047 0.000 0.768 200 P CB 0.212 31.940 31.700 0.048 0.000 0.848 201 P HA -0.218 nan 4.420 nan 0.000 0.222 201 P C 1.464 178.785 177.300 0.034 0.000 1.142 201 P CA 1.852 64.967 63.100 0.025 0.000 0.788 201 P CB -0.207 31.502 31.700 0.014 0.000 0.767 202 E N 0.647 120.873 120.200 0.044 0.000 2.028 202 E HA -0.204 4.151 4.350 0.009 0.000 0.191 202 E C 1.977 178.625 176.600 0.080 0.000 0.988 202 E CA 1.379 57.811 56.400 0.053 0.000 0.799 202 E CB -1.311 28.419 29.700 0.050 0.000 0.755 202 E HN 0.343 nan 8.360 nan 0.000 0.447 203 R N -0.268 120.297 120.500 0.109 0.000 2.276 203 R HA 0.116 4.462 4.340 0.009 0.000 0.203 203 R C 2.414 178.795 176.300 0.134 0.000 1.017 203 R CA 0.763 56.968 56.100 0.174 0.000 1.010 203 R CB -0.017 30.439 30.300 0.259 0.000 0.900 203 R HN 0.327 nan 8.270 nan 0.000 0.469 204 V N 1.283 121.241 119.914 0.073 0.000 2.358 204 V HA -0.222 3.903 4.120 0.009 0.000 0.246 204 V C 2.838 178.948 176.094 0.026 0.000 1.047 204 V CA 2.435 64.750 62.300 0.025 0.000 1.035 204 V CB -0.651 31.177 31.823 0.009 0.000 0.658 204 V HN 0.561 nan 8.190 nan 0.000 0.452 205 E N 0.608 120.828 120.200 0.034 0.000 2.106 205 E HA -0.261 4.094 4.350 0.009 0.000 0.192 205 E C 2.300 178.928 176.600 0.046 0.000 0.984 205 E CA 2.005 58.419 56.400 0.025 0.000 0.806 205 E CB -0.836 28.874 29.700 0.018 0.000 0.750 205 E HN 0.711 nan 8.360 nan 0.000 0.458 206 K N 1.066 121.517 120.400 0.086 0.000 2.147 206 K HA 0.092 4.417 4.320 0.009 0.000 0.205 206 K C 2.215 178.897 176.600 0.138 0.000 1.049 206 K CA 1.522 57.880 56.287 0.118 0.000 0.936 206 K CB -0.959 31.654 32.500 0.188 0.000 0.722 206 K HN 0.898 nan 8.250 nan 0.000 0.446 207 I N -3.463 117.213 120.570 0.176 0.000 2.852 207 I HA 0.001 4.177 4.170 0.009 0.000 0.264 207 I C 2.098 178.300 176.117 0.142 0.000 1.179 207 I CA 0.561 61.995 61.300 0.224 0.000 1.480 207 I CB -0.222 37.822 38.000 0.072 0.000 1.111 207 I HN 0.011 nan 8.210 nan 0.000 0.441 208 M N 1.634 121.281 119.600 0.078 0.000 2.296 208 M HA -0.109 4.376 4.480 0.009 0.000 0.265 208 M C 1.479 177.831 176.300 0.086 0.000 1.064 208 M CA 1.456 56.801 55.300 0.075 0.000 1.109 208 M CB -1.228 31.383 32.600 0.019 0.000 1.396 208 M HN 0.291 nan 8.290 nan 0.000 0.430 209 D N -0.104 120.325 120.400 0.049 0.000 2.144 209 D HA -0.125 4.520 4.640 0.009 0.000 0.200 209 D C 2.190 178.509 176.300 0.031 0.000 0.978 209 D CA 0.898 54.914 54.000 0.027 0.000 0.833 209 D CB -0.110 40.690 40.800 0.000 0.000 0.961 209 D HN 0.304 nan 8.370 nan 0.000 0.470 210 Q N 0.141 119.949 119.800 0.012 0.000 2.083 210 Q HA -0.014 4.331 4.340 0.009 0.000 0.198 210 Q C 2.558 178.666 176.000 0.180 0.000 0.969 210 Q CA 0.436 56.250 55.803 0.018 0.000 0.838 210 Q CB -0.093 28.500 28.738 -0.240 0.000 0.900 210 Q HN 0.401 nan 8.270 nan 0.000 0.436 211 I N 0.842 121.582 120.570 0.283 0.000 2.099 211 I HA -0.288 3.888 4.170 0.009 0.000 0.239 211 I C 2.542 178.778 176.117 0.199 0.000 1.066 211 I CA 1.320 62.787 61.300 0.277 0.000 1.324 211 I CB -0.347 37.859 38.000 0.343 0.000 1.037 211 I HN 0.282 nan 8.210 nan 0.000 0.401 212 E N 1.360 121.710 120.200 0.250 0.000 2.097 212 E HA -0.336 4.019 4.350 0.009 0.000 0.196 212 E C 2.219 178.909 176.600 0.150 0.000 1.000 212 E CA 1.815 58.381 56.400 0.276 0.000 0.804 212 E CB -0.037 29.796 29.700 0.221 0.000 0.740 212 E HN 0.360 nan 8.360 nan 0.000 0.454 213 K N -0.496 119.954 120.400 0.083 0.000 2.057 213 K HA -0.219 4.106 4.320 0.009 0.000 0.206 213 K C 2.222 178.822 176.600 0.001 0.000 1.050 213 K CA 1.406 57.716 56.287 0.038 0.000 0.935 213 K CB -0.403 32.111 32.500 0.022 0.000 0.715 213 K HN 0.152 nan 8.250 nan 0.000 0.439 214 Y N 2.351 122.511 120.300 -0.235 0.000 2.089 214 Y HA -0.246 4.309 4.550 0.009 0.000 0.282 214 Y C 1.987 177.769 175.900 -0.198 0.000 1.139 214 Y CA 2.212 60.083 58.100 -0.382 0.000 1.123 214 Y CB -0.383 37.382 38.460 -1.158 0.000 0.980 214 Y HN 0.201 nan 8.280 nan 0.000 0.493 215 I N -2.250 118.275 120.570 -0.075 0.000 2.226 215 I HA -0.269 3.906 4.170 0.009 0.000 0.245 215 I C 1.881 177.980 176.117 -0.030 0.000 1.100 215 I CA 1.685 62.961 61.300 -0.039 0.000 1.374 215 I CB -0.531 37.600 38.000 0.218 0.000 1.057 215 I HN 0.191 nan 8.210 nan 0.000 0.413 216 M N 1.006 120.633 119.600 0.045 0.000 2.288 216 M HA -0.021 4.464 4.480 0.009 0.000 0.266 216 M C 2.323 178.674 176.300 0.086 0.000 1.072 216 M CA 1.378 56.742 55.300 0.106 0.000 1.132 216 M CB -1.598 31.113 32.600 0.185 0.000 1.386 216 M HN 0.281 nan 8.290 nan 0.000 0.432 217 T N 0.812 115.360 114.554 -0.011 0.000 2.720 217 T HA -0.141 4.214 4.350 0.009 0.000 0.268 217 T C 2.019 176.677 174.700 -0.070 0.000 1.037 217 T CA 1.415 63.479 62.100 -0.060 0.000 1.144 217 T CB -0.105 68.707 68.868 -0.093 0.000 0.864 217 T HN 0.389 nan 8.240 nan 0.000 0.444 218 R N 0.248 120.660 120.500 -0.147 0.000 2.119 218 R HA 0.197 4.542 4.340 0.009 0.000 0.222 218 R C 2.278 178.585 176.300 0.012 0.000 1.088 218 R CA 0.757 56.782 56.100 -0.125 0.000 0.984 218 R CB -0.235 29.889 30.300 -0.294 0.000 0.884 218 R HN 0.333 nan 8.270 nan 0.000 0.447 219 L N -0.596 120.634 121.223 0.012 0.000 2.375 219 L HA -0.027 4.318 4.340 0.009 0.000 0.215 219 L C 2.063 178.975 176.870 0.070 0.000 1.108 219 L CA 0.298 55.174 54.840 0.059 0.000 0.830 219 L CB -0.271 41.750 42.059 -0.064 0.000 0.959 219 L HN 0.151 nan 8.230 nan 0.000 0.457 220 Y N 2.020 122.295 120.300 -0.042 0.000 2.081 220 Y HA -0.432 4.123 4.550 0.007 0.000 0.280 220 Y C 2.726 178.549 175.900 -0.128 0.000 1.163 220 Y CA 2.865 60.927 58.100 -0.064 0.000 1.135 220 Y CB -0.374 38.007 38.460 -0.132 0.000 0.970 220 Y HN 0.086 nan 8.280 nan 0.000 0.498 221 K N -0.531 119.759 120.400 -0.183 0.000 2.218 221 K HA -0.206 4.119 4.320 0.009 0.000 0.205 221 K C 1.693 177.987 176.600 -0.510 0.000 1.046 221 K CA 2.127 58.161 56.287 -0.421 0.000 0.933 221 K CB -1.638 30.536 32.500 -0.542 0.000 0.728 221 K HN 0.747 nan 8.250 nan 0.000 0.454 222 Y N -0.575 119.653 120.300 -0.120 0.000 2.389 222 Y HA 0.084 4.639 4.550 0.009 0.000 0.292 222 Y C 2.376 178.207 175.900 -0.115 0.000 1.117 222 Y CA 0.693 58.729 58.100 -0.107 0.000 1.195 222 Y CB 0.290 38.691 38.460 -0.100 0.000 1.076 222 Y HN 0.107 nan 8.280 nan 0.000 0.548 223 V N -3.796 116.105 119.914 -0.022 0.000 3.661 223 V HA 0.216 4.341 4.120 0.009 0.000 0.271 223 V C 0.181 176.275 176.094 -0.000 0.000 1.315 223 V CA -0.163 62.106 62.300 -0.052 0.000 1.072 223 V CB -0.686 30.914 31.823 -0.373 0.000 0.830 223 V HN 0.070 nan 8.190 nan 0.000 0.443 224 F N 1.443 121.185 119.950 -0.346 0.000 2.438 224 F HA 0.489 5.020 4.527 0.007 0.000 0.356 224 F C 0.963 176.582 175.800 -0.300 0.000 1.099 224 F CA -0.261 57.450 58.000 -0.481 0.000 1.185 224 F CB 0.581 38.833 39.000 -1.248 0.000 1.115 224 F HN 0.224 nan 8.300 nan 0.000 0.526 225 C N 6.816 125.645 119.300 -0.786 0.000 3.349 225 C HA -0.154 4.312 4.460 0.009 0.000 0.275 225 C C -2.418 172.460 174.990 -0.187 0.000 1.322 225 C CA -1.089 57.646 59.018 -0.472 0.000 2.261 225 C CB -2.669 24.812 27.740 -0.431 0.000 1.446 225 C HN 0.655 nan 8.230 nan 0.000 0.533 226 P HA 0.214 nan 4.420 nan 0.000 0.275 226 P C 0.858 178.138 177.300 -0.034 0.000 1.227 226 P CA 0.290 63.364 63.100 -0.043 0.000 0.781 226 P CB 0.481 32.185 31.700 0.007 0.000 0.906 227 E N 0.800 120.988 120.200 -0.021 0.000 2.267 227 E HA -0.173 4.182 4.350 0.009 0.000 0.197 227 E C 1.278 177.873 176.600 -0.008 0.000 0.998 227 E CA 1.776 58.168 56.400 -0.014 0.000 0.830 227 E CB -0.372 29.323 29.700 -0.007 0.000 0.751 227 E HN 0.614 nan 8.360 nan 0.000 0.491 228 T N -1.318 113.236 114.554 -0.001 0.000 3.148 228 T HA -0.020 4.335 4.350 0.009 0.000 0.253 228 T C 0.896 175.597 174.700 0.002 0.000 1.134 228 T CA 0.498 62.600 62.100 0.003 0.000 1.051 228 T CB -0.145 68.729 68.868 0.011 0.000 0.959 228 T HN 0.112 nan 8.240 nan 0.000 0.525 229 T N -1.689 112.862 114.554 -0.006 0.000 2.927 229 T HA 0.455 4.810 4.350 0.009 0.000 0.286 229 T C -0.302 174.388 174.700 -0.016 0.000 1.040 229 T CA -0.852 61.243 62.100 -0.008 0.000 1.010 229 T CB 1.710 70.572 68.868 -0.010 0.000 1.177 229 T HN -0.070 nan 8.240 nan 0.000 0.546 230 D N 0.344 120.735 120.400 -0.015 0.000 2.395 230 D HA 0.137 4.782 4.640 0.009 0.000 0.226 230 D C 0.383 176.667 176.300 -0.026 0.000 1.146 230 D CA -0.025 53.965 54.000 -0.017 0.000 0.830 230 D CB 0.217 41.011 40.800 -0.009 0.000 0.958 230 D HN 0.469 nan 8.370 nan 0.000 0.501 231 D N 1.190 121.563 120.400 -0.045 0.000 2.084 231 D HA -0.174 4.471 4.640 0.009 0.000 0.194 231 D C 1.866 178.128 176.300 -0.064 0.000 0.990 231 D CA 0.916 54.872 54.000 -0.072 0.000 0.826 231 D CB 0.074 40.791 40.800 -0.140 0.000 0.971 231 D HN 0.355 nan 8.370 nan 0.000 0.453 232 E N 0.727 120.893 120.200 -0.058 0.000 2.038 232 E HA -0.258 4.098 4.350 0.009 0.000 0.195 232 E C 1.975 178.564 176.600 -0.019 0.000 1.000 232 E CA 1.284 57.663 56.400 -0.035 0.000 0.803 232 E CB 0.025 29.709 29.700 -0.027 0.000 0.750 232 E HN 0.115 nan 8.360 nan 0.000 0.448 233 K N 0.391 120.781 120.400 -0.017 0.000 2.059 233 K HA -0.237 4.089 4.320 0.009 0.000 0.212 233 K C 2.051 178.647 176.600 -0.007 0.000 1.050 233 K CA 1.851 58.132 56.287 -0.009 0.000 0.927 233 K CB 0.027 32.522 32.500 -0.008 0.000 0.714 233 K HN -0.062 nan 8.250 nan 0.000 0.447 234 K N 0.960 121.354 120.400 -0.011 0.000 2.097 234 K HA -0.122 4.204 4.320 0.009 0.000 0.206 234 K C 1.828 178.426 176.600 -0.003 0.000 1.049 234 K CA 1.435 57.719 56.287 -0.006 0.000 0.933 234 K CB -0.438 32.057 32.500 -0.008 0.000 0.717 234 K HN 0.340 nan 8.250 nan 0.000 0.442 235 D N 1.020 121.416 120.400 -0.005 0.000 2.104 235 D HA -0.123 4.522 4.640 0.009 0.000 0.194 235 D C 2.110 178.415 176.300 0.007 0.000 0.994 235 D CA 0.904 54.907 54.000 0.005 0.000 0.830 235 D CB -0.171 40.632 40.800 0.006 0.000 0.959 235 D HN 0.106 nan 8.370 nan 0.000 0.452 236 L N 0.501 121.726 121.223 0.003 0.000 2.056 236 L HA -0.105 4.240 4.340 0.009 0.000 0.207 236 L C 2.539 179.411 176.870 0.004 0.000 1.078 236 L CA 1.089 55.932 54.840 0.004 0.000 0.749 236 L CB -0.371 41.690 42.059 0.003 0.000 0.901 236 L HN -0.038 nan 8.230 nan 0.000 0.433 237 A N -0.079 122.743 122.820 0.003 0.000 1.898 237 A HA -0.203 4.122 4.320 0.009 0.000 0.216 237 A C 2.212 179.799 177.584 0.004 0.000 1.181 237 A CA 1.588 53.628 52.037 0.004 0.000 0.620 237 A CB -0.563 18.439 19.000 0.003 0.000 0.819 237 A HN 0.297 nan 8.150 nan 0.000 0.442 238 I N -0.234 120.338 120.570 0.003 0.000 2.353 238 I HA -0.208 3.967 4.170 0.009 0.000 0.248 238 I C 2.436 178.552 176.117 -0.001 0.000 1.119 238 I CA 1.834 63.135 61.300 0.001 0.000 1.417 238 I CB -0.394 37.608 38.000 0.003 0.000 1.078 238 I HN 0.554 nan 8.210 nan 0.000 0.421 239 Q N 0.658 120.459 119.800 0.002 0.000 2.050 239 Q HA -0.275 4.070 4.340 0.009 0.000 0.202 239 Q C 2.362 178.360 176.000 -0.002 0.000 0.980 239 Q CA 2.682 58.485 55.803 -0.001 0.000 0.840 239 Q CB -0.165 28.575 28.738 0.004 0.000 0.898 239 Q HN 0.519 nan 8.270 nan 0.000 0.424 240 K N 0.964 121.365 120.400 0.003 0.000 2.057 240 K HA -0.171 4.154 4.320 0.009 0.000 0.207 240 K C 1.854 178.459 176.600 0.009 0.000 1.049 240 K CA 1.520 57.812 56.287 0.007 0.000 0.931 240 K CB -0.670 31.837 32.500 0.010 0.000 0.714 240 K HN 0.267 nan 8.250 nan 0.000 0.440 241 R N 0.458 120.962 120.500 0.007 0.000 2.073 241 R HA 0.079 4.425 4.340 0.009 0.000 0.234 241 R C 2.152 178.445 176.300 -0.010 0.000 1.134 241 R CA 1.744 57.849 56.100 0.008 0.000 0.952 241 R CB -0.628 29.675 30.300 0.006 0.000 0.850 241 R HN 0.521 nan 8.270 nan 0.000 0.433 242 I N 0.164 120.721 120.570 -0.022 0.000 2.226 242 I HA -0.247 3.928 4.170 0.009 0.000 0.245 242 I C 2.698 178.782 176.117 -0.054 0.000 1.100 242 I CA 1.417 62.689 61.300 -0.048 0.000 1.374 242 I CB -0.340 37.632 38.000 -0.046 0.000 1.057 242 I HN 0.257 nan 8.210 nan 0.000 0.413 243 R N 1.270 121.753 120.500 -0.027 0.000 2.083 243 R HA -0.218 4.127 4.340 0.009 0.000 0.237 243 R C 2.366 178.669 176.300 0.006 0.000 1.137 243 R CA 1.791 57.883 56.100 -0.014 0.000 0.951 243 R CB -0.338 29.962 30.300 0.000 0.000 0.851 243 R HN 0.356 nan 8.270 nan 0.000 0.434 244 A N 0.724 123.558 122.820 0.024 0.000 2.032 244 A HA -0.122 4.203 4.320 0.009 0.000 0.221 244 A C 1.865 179.510 177.584 0.101 0.000 1.165 244 A CA 1.233 53.319 52.037 0.081 0.000 0.645 244 A CB -0.301 18.748 19.000 0.081 0.000 0.807 244 A HN 0.387 nan 8.150 nan 0.000 0.453 245 L N -0.190 120.979 121.223 -0.090 0.000 2.685 245 L HA 0.082 4.427 4.340 0.009 0.000 0.233 245 L C 2.122 178.676 176.870 -0.526 0.000 1.173 245 L CA 0.088 54.659 54.840 -0.448 0.000 0.961 245 L CB -0.146 41.706 42.059 -0.345 0.000 1.217 245 L HN 0.515 nan 8.230 nan 0.000 0.478 246 R N 0.691 121.063 120.500 -0.214 0.000 2.211 246 R HA -0.189 4.156 4.340 0.009 0.000 0.240 246 R C 1.654 177.895 176.300 -0.099 0.000 1.144 246 R CA 1.693 57.722 56.100 -0.119 0.000 0.992 246 R CB -0.600 29.697 30.300 -0.007 0.000 0.869 246 R HN 0.666 nan 8.270 nan 0.000 0.462 247 W N 1.027 122.301 121.300 -0.044 0.000 2.770 247 W HA 0.263 4.924 4.660 0.002 0.000 0.256 247 W C -0.217 176.250 176.519 -0.087 0.000 1.291 247 W CA -0.628 56.665 57.345 -0.086 0.000 1.396 247 W CB -0.434 28.948 29.460 -0.130 0.000 1.114 247 W HN -0.239 nan 8.180 nan 0.000 0.637 248 V N 4.195 123.730 119.914 -0.632 0.000 2.529 248 V HA 0.029 4.154 4.120 0.009 0.000 0.292 248 V C 1.153 177.193 176.094 -0.089 0.000 1.028 248 V CA 0.765 62.772 62.300 -0.488 0.000 1.074 248 V CB 0.322 31.771 31.823 -0.623 0.000 0.958 248 V HN 0.156 nan 8.190 nan 0.000 0.481 249 T N 4.143 118.691 114.554 -0.009 0.000 2.927 249 T HA 0.398 4.753 4.350 0.009 0.000 0.281 249 T C -1.442 173.194 174.700 -0.107 0.000 0.998 249 T CA -1.962 60.138 62.100 -0.001 0.000 1.019 249 T CB 1.768 70.630 68.868 -0.010 0.000 1.061 249 T HN 0.461 nan 8.240 nan 0.000 0.518 250 P HA -0.092 nan 4.420 nan 0.000 0.218 250 P C 1.207 178.352 177.300 -0.258 0.000 1.149 250 P CA 1.070 63.821 63.100 -0.581 0.000 0.817 250 P CB 0.132 31.318 31.700 -0.857 0.000 0.785 251 Q N -0.627 119.082 119.800 -0.152 0.000 2.084 251 Q HA -0.048 4.297 4.340 0.009 0.000 0.202 251 Q C 2.450 178.436 176.000 -0.024 0.000 0.978 251 Q CA 1.575 57.336 55.803 -0.071 0.000 0.844 251 Q CB -0.956 27.760 28.738 -0.036 0.000 0.898 251 Q HN 0.247 nan 8.270 nan 0.000 0.426 252 M N -0.595 119.007 119.600 0.003 0.000 2.213 252 M HA -0.136 4.349 4.480 0.009 0.000 0.263 252 M C 1.211 177.541 176.300 0.051 0.000 1.062 252 M CA 1.240 56.578 55.300 0.064 0.000 1.105 252 M CB -0.038 32.631 32.600 0.115 0.000 1.385 252 M HN 0.164 nan 8.290 nan 0.000 0.417 253 L N -1.187 120.033 121.223 -0.004 0.000 2.591 253 L HA 0.052 4.398 4.340 0.009 0.000 0.228 253 L C 0.522 177.359 176.870 -0.055 0.000 1.133 253 L CA -0.478 54.352 54.840 -0.018 0.000 0.880 253 L CB -0.229 41.806 42.059 -0.040 0.000 1.033 253 L HN 0.387 nan 8.230 nan 0.000 0.450 254 C N 0.191 119.461 119.300 -0.050 0.000 4.167 254 C HA -0.135 4.330 4.460 0.009 0.000 0.302 254 C C 0.939 175.885 174.990 -0.073 0.000 1.384 254 C CA -0.631 58.357 59.018 -0.049 0.000 2.041 254 C CB -3.343 24.383 27.740 -0.023 0.000 1.303 254 C HN 0.187 nan 8.230 nan 0.000 0.718 255 V N 3.023 122.863 119.914 -0.123 0.000 2.470 255 V HA 0.204 4.329 4.120 0.009 0.000 0.276 255 V C -0.513 175.527 176.094 -0.091 0.000 1.040 255 V CA -0.221 61.998 62.300 -0.135 0.000 1.008 255 V CB 1.011 32.674 31.823 -0.267 0.000 0.990 255 V HN 0.409 nan 8.190 nan 0.000 0.477 256 P HA 0.138 nan 4.420 nan 0.000 0.228 256 P C -0.511 176.790 177.300 0.001 0.000 1.748 256 P CA 0.277 63.372 63.100 -0.008 0.000 0.909 256 P CB 0.052 31.767 31.700 0.025 0.000 1.882 257 V N -1.313 118.585 119.914 -0.027 0.000 2.709 257 V HA 0.663 4.788 4.120 0.009 0.000 0.308 257 V C -1.077 175.003 176.094 -0.024 0.000 1.062 257 V CA -1.166 61.129 62.300 -0.008 0.000 0.901 257 V CB 2.492 34.323 31.823 0.013 0.000 1.003 257 V HN -0.026 nan 8.190 nan 0.000 0.425 258 N N 2.932 121.630 118.700 -0.004 0.000 2.558 258 N HA 0.379 5.124 4.740 0.009 0.000 0.242 258 N C 0.428 175.940 175.510 0.004 0.000 0.979 258 N CA -0.257 52.789 53.050 -0.007 0.000 0.931 258 N CB 1.531 40.017 38.487 -0.001 0.000 1.122 258 N HN 0.855 nan 8.380 nan 0.000 0.508 259 E N 1.123 121.324 120.200 0.002 0.000 2.511 259 E HA -0.031 4.324 4.350 0.009 0.000 0.196 259 E C -0.007 176.600 176.600 0.013 0.000 1.066 259 E CA 0.313 56.722 56.400 0.016 0.000 0.871 259 E CB 0.415 30.133 29.700 0.030 0.000 0.863 259 E HN 0.550 nan 8.360 nan 0.000 0.520 260 D N 0.389 120.794 120.400 0.007 0.000 2.323 260 D HA -0.002 4.643 4.640 0.009 0.000 0.209 260 D C 0.443 176.748 176.300 0.008 0.000 0.973 260 D CA 0.483 54.487 54.000 0.007 0.000 0.874 260 D CB 0.273 41.076 40.800 0.004 0.000 0.930 260 D HN 0.210 nan 8.370 nan 0.000 0.521 261 I N 2.161 122.737 120.570 0.010 0.000 2.379 261 I HA 0.037 4.212 4.170 0.009 0.000 0.290 261 I C -1.354 174.771 176.117 0.013 0.000 1.063 261 I CA -1.593 59.714 61.300 0.012 0.000 1.351 261 I CB 1.355 39.364 38.000 0.015 0.000 1.410 261 I HN -0.274 nan 8.210 nan 0.000 0.505 262 P HA -0.226 nan 4.420 nan 0.000 0.216 262 P C 1.390 178.696 177.300 0.010 0.000 1.153 262 P CA 1.233 64.338 63.100 0.008 0.000 0.858 262 P CB 0.215 31.919 31.700 0.007 0.000 0.789 263 E N -0.518 119.691 120.200 0.014 0.000 2.153 263 E HA -0.129 4.226 4.350 0.009 0.000 0.194 263 E C 1.753 178.367 176.600 0.023 0.000 0.988 263 E CA 0.875 57.286 56.400 0.018 0.000 0.811 263 E CB -0.203 29.511 29.700 0.023 0.000 0.746 263 E HN -0.016 nan 8.360 nan 0.000 0.466 264 V N 0.398 120.327 119.914 0.025 0.000 2.307 264 V HA -0.236 3.889 4.120 0.009 0.000 0.245 264 V C 2.459 178.569 176.094 0.026 0.000 1.045 264 V CA 1.803 64.122 62.300 0.032 0.000 1.024 264 V CB -0.554 31.288 31.823 0.032 0.000 0.651 264 V HN 0.308 nan 8.190 nan 0.000 0.449 265 S N -0.248 115.463 115.700 0.019 0.000 2.359 265 S HA -0.292 4.184 4.470 0.009 0.000 0.224 265 S C 1.844 176.442 174.600 -0.003 0.000 1.035 265 S CA 2.098 60.306 58.200 0.014 0.000 1.018 265 S CB -0.538 62.668 63.200 0.011 0.000 0.876 265 S HN 0.650 nan 8.310 nan 0.000 0.448 266 D N 0.583 120.977 120.400 -0.009 0.000 2.117 266 D HA -0.083 4.562 4.640 0.009 0.000 0.197 266 D C 2.075 178.338 176.300 -0.061 0.000 0.987 266 D CA 1.203 55.184 54.000 -0.032 0.000 0.829 266 D CB -0.177 40.608 40.800 -0.024 0.000 0.961 266 D HN 0.413 nan 8.370 nan 0.000 0.460 267 M N 0.520 120.104 119.600 -0.027 0.000 2.117 267 M HA -0.114 4.371 4.480 0.009 0.000 0.262 267 M C 2.495 178.772 176.300 -0.038 0.000 1.065 267 M CA 0.715 56.001 55.300 -0.025 0.000 1.114 267 M CB -0.986 31.652 32.600 0.064 0.000 1.361 267 M HN -0.091 nan 8.290 nan 0.000 0.408 268 V N -0.281 119.630 119.914 -0.004 0.000 2.295 268 V HA -0.210 3.915 4.120 0.009 0.000 0.246 268 V C 2.632 178.702 176.094 -0.041 0.000 1.049 268 V CA 1.361 63.663 62.300 0.003 0.000 1.024 268 V CB -0.786 31.066 31.823 0.049 0.000 0.648 268 V HN 0.203 nan 8.190 nan 0.000 0.447 269 V N -0.192 119.689 119.914 -0.054 0.000 2.332 269 V HA -0.329 3.796 4.120 0.009 0.000 0.248 269 V C 2.450 178.479 176.094 -0.108 0.000 1.055 269 V CA 2.263 64.520 62.300 -0.071 0.000 1.038 269 V CB -0.704 31.082 31.823 -0.061 0.000 0.651 269 V HN 0.550 nan 8.190 nan 0.000 0.450 270 K N -0.091 120.197 120.400 -0.185 0.000 2.057 270 K HA -0.069 4.256 4.320 0.009 0.000 0.206 270 K C 2.319 178.811 176.600 -0.181 0.000 1.050 270 K CA 1.337 57.443 56.287 -0.302 0.000 0.935 270 K CB -0.410 31.643 32.500 -0.745 0.000 0.715 270 K HN 0.473 nan 8.250 nan 0.000 0.439 271 A N 1.517 124.276 122.820 -0.100 0.000 1.902 271 A HA -0.162 4.163 4.320 0.009 0.000 0.217 271 A C 2.116 179.689 177.584 -0.017 0.000 1.181 271 A CA 1.337 53.386 52.037 0.020 0.000 0.623 271 A CB -0.623 18.398 19.000 0.034 0.000 0.818 271 A HN 0.177 nan 8.150 nan 0.000 0.443 272 I N -0.399 120.139 120.570 -0.053 0.000 2.179 272 I HA -0.240 3.935 4.170 0.009 0.000 0.242 272 I C 2.585 178.676 176.117 -0.044 0.000 1.088 272 I CA 1.799 63.060 61.300 -0.064 0.000 1.357 272 I CB -0.660 37.288 38.000 -0.087 0.000 1.051 272 I HN 0.262 nan 8.210 nan 0.000 0.409 273 T N 0.115 114.642 114.554 -0.044 0.000 2.746 273 T HA -0.176 4.179 4.350 0.009 0.000 0.267 273 T C 1.500 176.197 174.700 -0.005 0.000 1.039 273 T CA 1.543 63.625 62.100 -0.030 0.000 1.142 273 T CB -0.357 68.487 68.868 -0.040 0.000 0.866 273 T HN 0.334 nan 8.240 nan 0.000 0.444 274 D N 0.921 121.332 120.400 0.017 0.000 2.116 274 D HA -0.077 4.568 4.640 0.009 0.000 0.193 274 D C 2.040 178.360 176.300 0.035 0.000 0.998 274 D CA 0.870 54.899 54.000 0.049 0.000 0.836 274 D CB -0.402 40.459 40.800 0.102 0.000 0.951 274 D HN 0.261 nan 8.370 nan 0.000 0.449 275 I N 0.858 121.440 120.570 0.020 0.000 2.353 275 I HA -0.138 4.038 4.170 0.009 0.000 0.248 275 I C 2.231 178.359 176.117 0.019 0.000 1.119 275 I CA 0.611 61.924 61.300 0.021 0.000 1.417 275 I CB -0.076 37.925 38.000 0.001 0.000 1.078 275 I HN -0.060 nan 8.210 nan 0.000 0.421 276 I N 0.843 121.414 120.570 0.002 0.000 2.208 276 I HA -0.292 3.884 4.170 0.009 0.000 0.245 276 I C 2.694 178.814 176.117 0.006 0.000 1.097 276 I CA 1.741 63.041 61.300 -0.000 0.000 1.363 276 I CB -0.921 37.070 38.000 -0.015 0.000 1.051 276 I HN 0.376 nan 8.210 nan 0.000 0.413 277 E N 0.773 120.977 120.200 0.006 0.000 2.338 277 E HA -0.247 4.108 4.350 0.009 0.000 0.197 277 E C 2.018 178.621 176.600 0.005 0.000 1.007 277 E CA 1.147 57.547 56.400 0.000 0.000 0.849 277 E CB -0.784 28.918 29.700 0.003 0.000 0.774 277 E HN 0.559 nan 8.360 nan 0.000 0.506 278 M N 0.530 120.149 119.600 0.030 0.000 2.089 278 M HA -0.242 4.243 4.480 0.009 0.000 0.257 278 M C 2.023 178.341 176.300 0.030 0.000 1.071 278 M CA 2.731 58.063 55.300 0.053 0.000 1.096 278 M CB -0.188 32.469 32.600 0.096 0.000 1.330 278 M HN 0.379 nan 8.290 nan 0.000 0.403 279 D N -0.550 119.863 120.400 0.022 0.000 2.264 279 D HA -0.116 4.529 4.640 0.009 0.000 0.208 279 D C 1.920 178.150 176.300 -0.116 0.000 0.966 279 D CA 1.426 55.416 54.000 -0.017 0.000 0.864 279 D CB 0.050 40.867 40.800 0.028 0.000 0.933 279 D HN 0.552 nan 8.370 nan 0.000 0.499 280 S N -1.250 114.394 115.700 -0.093 0.000 2.527 280 S HA 0.025 4.500 4.470 0.009 0.000 0.222 280 S C 0.650 175.141 174.600 -0.183 0.000 0.985 280 S CA -0.095 58.027 58.200 -0.130 0.000 0.921 280 S CB 0.008 63.158 63.200 -0.083 0.000 0.772 280 S HN -0.085 nan 8.310 nan 0.000 0.529 281 K N 1.530 121.833 120.400 -0.163 0.000 2.156 281 K HA 0.410 4.735 4.320 0.009 0.000 0.271 281 K C 0.505 176.940 176.600 -0.275 0.000 0.995 281 K CA -0.436 55.750 56.287 -0.168 0.000 0.890 281 K CB 1.205 33.667 32.500 -0.063 0.000 1.073 281 K HN 0.148 nan 8.250 nan 0.000 0.454 282 R N 0.430 120.715 120.500 -0.358 0.000 2.140 282 R HA 0.115 4.460 4.340 0.009 0.000 0.213 282 R C 0.360 176.634 176.300 -0.045 0.000 1.059 282 R CA 0.283 56.055 56.100 -0.546 0.000 1.000 282 R CB 0.456 30.313 30.300 -0.737 0.000 0.910 282 R HN 0.213 nan 8.270 nan 0.000 0.455 283 V N 2.367 122.296 119.914 0.024 0.000 2.465 283 V HA 0.104 4.229 4.120 0.009 0.000 0.279 283 V C -1.654 174.546 176.094 0.177 0.000 1.045 283 V CA -1.439 60.939 62.300 0.130 0.000 0.938 283 V CB 1.727 33.578 31.823 0.048 0.000 0.986 283 V HN 0.019 nan 8.190 nan 0.000 0.467 284 P HA -0.174 nan 4.420 nan 0.000 0.216 284 P C 1.733 179.061 177.300 0.047 0.000 1.153 284 P CA 1.124 64.291 63.100 0.111 0.000 0.858 284 P CB 0.091 31.768 31.700 -0.039 0.000 0.789 285 R N 0.019 120.533 120.500 0.023 0.000 2.117 285 R HA -0.191 4.154 4.340 0.009 0.000 0.243 285 R C 1.423 177.742 176.300 0.032 0.000 1.143 285 R CA 2.061 58.168 56.100 0.012 0.000 0.968 285 R CB -0.669 29.635 30.300 0.006 0.000 0.863 285 R HN 0.136 nan 8.270 nan 0.000 0.444 286 D N 0.017 120.441 120.400 0.039 0.000 2.194 286 D HA -0.076 4.569 4.640 0.009 0.000 0.204 286 D C 1.695 178.025 176.300 0.050 0.000 0.964 286 D CA 0.973 54.993 54.000 0.033 0.000 0.846 286 D CB 0.014 40.820 40.800 0.010 0.000 0.962 286 D HN 0.311 nan 8.370 nan 0.000 0.490 287 K N 0.574 121.020 120.400 0.078 0.000 2.026 287 K HA -0.058 4.267 4.320 0.009 0.000 0.208 287 K C 2.321 178.989 176.600 0.113 0.000 1.048 287 K CA 0.632 56.985 56.287 0.109 0.000 0.929 287 K CB -0.178 32.429 32.500 0.179 0.000 0.713 287 K HN 0.109 nan 8.250 nan 0.000 0.439 288 L N 0.664 121.941 121.223 0.089 0.000 2.079 288 L HA -0.227 4.118 4.340 0.009 0.000 0.210 288 L C 2.585 179.526 176.870 0.117 0.000 1.081 288 L CA 1.179 56.081 54.840 0.102 0.000 0.752 288 L CB -0.600 41.487 42.059 0.047 0.000 0.896 288 L HN 0.249 nan 8.230 nan 0.000 0.433 289 A N -1.004 121.866 122.820 0.083 0.000 1.972 289 A HA -0.209 4.116 4.320 0.009 0.000 0.219 289 A C 2.394 180.017 177.584 0.065 0.000 1.169 289 A CA 1.716 53.796 52.037 0.071 0.000 0.635 289 A CB -1.030 17.999 19.000 0.048 0.000 0.810 289 A HN 0.548 nan 8.150 nan 0.000 0.446 290 C N -0.568 118.774 119.300 0.070 0.000 2.432 290 C HA -0.070 4.395 4.460 0.009 0.000 0.277 290 C C 2.540 177.575 174.990 0.076 0.000 1.249 290 C CA 0.915 59.972 59.018 0.066 0.000 1.725 290 C CB -1.341 26.437 27.740 0.064 0.000 2.028 290 C HN 0.642 nan 8.230 nan 0.000 0.477 291 I N 0.822 121.460 120.570 0.113 0.000 2.226 291 I HA -0.203 3.972 4.170 0.009 0.000 0.245 291 I C 2.540 178.709 176.117 0.086 0.000 1.100 291 I CA 1.698 63.078 61.300 0.134 0.000 1.374 291 I CB -0.919 37.220 38.000 0.232 0.000 1.057 291 I HN 0.329 nan 8.210 nan 0.000 0.413 292 T N 0.727 115.339 114.554 0.097 0.000 2.737 292 T HA -0.141 4.214 4.350 0.009 0.000 0.265 292 T C 1.919 176.537 174.700 -0.137 0.000 1.038 292 T CA 1.178 63.275 62.100 -0.006 0.000 1.144 292 T CB -0.123 68.841 68.868 0.160 0.000 0.866 292 T HN 0.287 nan 8.240 nan 0.000 0.434 293 K N 0.396 120.761 120.400 -0.058 0.000 2.032 293 K HA -0.130 4.195 4.320 0.009 0.000 0.209 293 K C 2.715 179.259 176.600 -0.094 0.000 1.048 293 K CA 1.403 57.628 56.287 -0.104 0.000 0.927 293 K CB -0.649 31.846 32.500 -0.008 0.000 0.712 293 K HN 0.379 nan 8.250 nan 0.000 0.441 294 C N 1.048 120.347 119.300 -0.003 0.000 2.413 294 C HA -0.142 4.324 4.460 0.009 0.000 0.276 294 C C 2.771 177.732 174.990 -0.047 0.000 1.236 294 C CA 1.558 60.596 59.018 0.034 0.000 1.735 294 C CB -0.896 26.858 27.740 0.024 0.000 2.031 294 C HN 0.407 nan 8.230 nan 0.000 0.474 295 S N 0.337 115.939 115.700 -0.163 0.000 2.382 295 S HA -0.163 4.312 4.470 0.009 0.000 0.228 295 S C 1.844 176.157 174.600 -0.478 0.000 1.027 295 S CA 1.662 59.663 58.200 -0.331 0.000 0.991 295 S CB -0.318 62.432 63.200 -0.750 0.000 0.823 295 S HN 0.720 nan 8.310 nan 0.000 0.469 296 K N 0.060 120.288 120.400 -0.286 0.000 2.155 296 K HA 0.009 4.334 4.320 0.009 0.000 0.203 296 K C 1.975 178.551 176.600 -0.041 0.000 1.052 296 K CA 0.816 57.067 56.287 -0.059 0.000 0.948 296 K CB -0.133 32.299 32.500 -0.114 0.000 0.728 296 K HN 0.375 nan 8.250 nan 0.000 0.448 297 H N 0.784 119.849 119.070 -0.009 0.000 2.357 297 H HA -0.033 4.530 4.556 0.012 0.000 0.301 297 H C 2.150 177.488 175.328 0.017 0.000 1.082 297 H CA 1.123 57.177 56.048 0.011 0.000 1.342 297 H CB -0.149 29.610 29.762 -0.004 0.000 1.389 297 H HN 0.127 nan 8.280 nan 0.000 0.511 298 I N 0.216 120.833 120.570 0.078 0.000 2.163 298 I HA -0.295 3.880 4.170 0.009 0.000 0.243 298 I C 2.131 178.309 176.117 0.102 0.000 1.085 298 I CA 1.102 62.426 61.300 0.041 0.000 1.347 298 I CB -0.331 37.655 38.000 -0.025 0.000 1.044 298 I HN 0.023 nan 8.210 nan 0.000 0.408 299 F N 1.251 121.284 119.950 0.138 0.000 2.126 299 F HA -0.240 4.295 4.527 0.013 0.000 0.299 299 F C 2.258 178.095 175.800 0.062 0.000 1.096 299 F CA 1.710 59.758 58.000 0.080 0.000 1.255 299 F CB -1.384 37.605 39.000 -0.017 0.000 0.997 299 F HN 0.124 nan 8.300 nan 0.000 0.479 300 N N -0.026 118.821 118.700 0.246 0.000 2.069 300 N HA -0.170 4.575 4.740 0.009 0.000 0.191 300 N C 2.010 177.601 175.510 0.135 0.000 1.031 300 N CA 1.481 54.628 53.050 0.162 0.000 0.852 300 N CB -0.473 38.103 38.487 0.149 0.000 1.018 300 N HN 0.240 nan 8.380 nan 0.000 0.423 301 A N 0.807 123.707 122.820 0.133 0.000 1.883 301 A HA -0.155 4.170 4.320 0.009 0.000 0.217 301 A C 2.152 179.795 177.584 0.098 0.000 1.186 301 A CA 1.269 53.366 52.037 0.100 0.000 0.624 301 A CB -0.803 18.250 19.000 0.089 0.000 0.822 301 A HN 0.253 nan 8.150 nan 0.000 0.444 302 I N -0.954 119.696 120.570 0.133 0.000 2.252 302 I HA -0.217 3.958 4.170 0.009 0.000 0.245 302 I C 2.502 178.684 176.117 0.109 0.000 1.102 302 I CA 1.767 63.145 61.300 0.130 0.000 1.385 302 I CB -0.192 37.923 38.000 0.193 0.000 1.064 302 I HN 0.242 nan 8.210 nan 0.000 0.414 303 K N 1.685 122.156 120.400 0.119 0.000 2.057 303 K HA -0.118 4.207 4.320 0.009 0.000 0.207 303 K C 1.825 178.460 176.600 0.058 0.000 1.049 303 K CA 1.657 57.992 56.287 0.079 0.000 0.931 303 K CB -0.392 32.151 32.500 0.072 0.000 0.714 303 K HN 0.240 nan 8.250 nan 0.000 0.440 304 I N 0.108 120.715 120.570 0.062 0.000 2.226 304 I HA -0.262 3.913 4.170 0.009 0.000 0.245 304 I C 1.916 178.056 176.117 0.038 0.000 1.100 304 I CA 1.520 62.848 61.300 0.046 0.000 1.374 304 I CB -0.376 37.652 38.000 0.047 0.000 1.057 304 I HN 0.181 nan 8.210 nan 0.000 0.413 305 T N 0.298 114.877 114.554 0.042 0.000 2.737 305 T HA -0.100 4.255 4.350 0.009 0.000 0.265 305 T C 1.879 176.596 174.700 0.028 0.000 1.038 305 T CA 1.144 63.263 62.100 0.031 0.000 1.144 305 T CB 0.031 68.917 68.868 0.030 0.000 0.866 305 T HN 0.138 nan 8.240 nan 0.000 0.434 306 K N 0.459 120.880 120.400 0.036 0.000 2.335 306 K HA 0.226 4.551 4.320 0.009 0.000 0.195 306 K C 0.536 177.152 176.600 0.027 0.000 1.058 306 K CA 0.169 56.474 56.287 0.031 0.000 0.988 306 K CB -0.022 32.503 32.500 0.040 0.000 0.880 306 K HN 0.349 nan 8.250 nan 0.000 0.513 307 N N 1.531 120.249 118.700 0.029 0.000 2.741 307 N HA -0.151 4.594 4.740 0.009 0.000 0.251 307 N C -0.958 174.562 175.510 0.017 0.000 1.112 307 N CA 0.830 53.893 53.050 0.021 0.000 0.750 307 N CB -0.400 38.097 38.487 0.016 0.000 1.119 307 N HN 0.197 nan 8.380 nan 0.000 0.561 308 E N -0.609 119.604 120.200 0.023 0.000 2.317 308 E HA 0.397 4.752 4.350 0.009 0.000 0.270 308 E C -2.634 173.979 176.600 0.021 0.000 0.885 308 E CA -1.766 54.644 56.400 0.016 0.000 0.760 308 E CB 1.549 31.260 29.700 0.018 0.000 1.227 308 E HN -0.086 nan 8.360 nan 0.000 0.434 309 P HA 0.121 nan 4.420 nan 0.000 0.271 309 P C -0.644 176.663 177.300 0.011 0.000 1.216 309 P CA -0.204 62.882 63.100 -0.023 0.000 0.771 309 P CB 0.403 32.060 31.700 -0.073 0.000 0.864 310 A N 3.351 126.208 122.820 0.061 0.000 2.520 310 A HA 0.371 4.696 4.320 0.009 0.000 0.245 310 A C 0.961 178.620 177.584 0.126 0.000 1.072 310 A CA 0.012 52.153 52.037 0.173 0.000 0.761 310 A CB -0.522 18.734 19.000 0.428 0.000 1.004 310 A HN 0.639 nan 8.150 nan 0.000 0.499 311 S N 2.012 117.794 115.700 0.138 0.000 2.686 311 S HA 0.556 5.031 4.470 0.009 0.000 0.270 311 S C 1.385 176.133 174.600 0.247 0.000 1.194 311 S CA -0.138 58.142 58.200 0.133 0.000 0.990 311 S CB 1.066 64.320 63.200 0.090 0.000 1.029 311 S HN 1.600 nan 8.310 nan 0.000 0.560 312 A N 0.604 123.570 122.820 0.243 0.000 1.940 312 A HA -0.103 4.222 4.320 0.009 0.000 0.219 312 A C 1.559 179.277 177.584 0.222 0.000 1.176 312 A CA 2.030 54.261 52.037 0.323 0.000 0.631 312 A CB -1.486 17.681 19.000 0.280 0.000 0.814 312 A HN 0.902 nan 8.150 nan 0.000 0.446 313 D N 0.291 120.776 120.400 0.141 0.000 2.144 313 D HA -0.115 4.530 4.640 0.009 0.000 0.199 313 D C 1.220 177.565 176.300 0.075 0.000 0.984 313 D CA 1.395 55.442 54.000 0.078 0.000 0.834 313 D CB -0.175 40.658 40.800 0.055 0.000 0.955 313 D HN 0.430 nan 8.370 nan 0.000 0.465 314 D N -0.604 119.874 120.400 0.130 0.000 2.162 314 D HA -0.082 4.563 4.640 0.009 0.000 0.203 314 D C 1.653 178.056 176.300 0.171 0.000 0.967 314 D CA 0.412 54.492 54.000 0.134 0.000 0.840 314 D CB -0.225 40.678 40.800 0.172 0.000 0.972 314 D HN 0.188 nan 8.370 nan 0.000 0.482 315 F N 1.491 121.504 119.950 0.105 0.000 2.118 315 F HA -0.047 4.487 4.527 0.012 0.000 0.293 315 F C 2.058 177.855 175.800 -0.004 0.000 1.102 315 F CA 0.526 58.580 58.000 0.090 0.000 1.247 315 F CB -0.490 38.664 39.000 0.257 0.000 1.017 315 F HN -0.152 nan 8.300 nan 0.000 0.475 316 L N 2.016 123.149 121.223 -0.150 0.000 2.012 316 L HA -0.060 4.285 4.340 0.009 0.000 0.210 316 L C -0.803 175.859 176.870 -0.347 0.000 1.073 316 L CA 2.114 56.755 54.840 -0.333 0.000 0.748 316 L CB -1.986 39.971 42.059 -0.170 0.000 0.891 316 L HN 0.030 nan 8.230 nan 0.000 0.431 317 P HA -0.098 nan 4.420 nan 0.000 0.218 317 P C 1.455 178.656 177.300 -0.165 0.000 1.149 317 P CA 1.669 64.624 63.100 -0.241 0.000 0.817 317 P CB -0.281 31.313 31.700 -0.177 0.000 0.785 318 T N 0.596 115.050 114.554 -0.167 0.000 2.777 318 T HA -0.110 4.245 4.350 0.009 0.000 0.266 318 T C 1.776 176.381 174.700 -0.159 0.000 1.040 318 T CA 0.909 62.948 62.100 -0.102 0.000 1.141 318 T CB -0.887 67.939 68.868 -0.070 0.000 0.868 318 T HN 0.015 nan 8.240 nan 0.000 0.444 319 L N 1.109 122.087 121.223 -0.408 0.000 2.046 319 L HA 0.074 4.419 4.340 0.009 0.000 0.208 319 L C 2.122 178.853 176.870 -0.232 0.000 1.077 319 L CA 1.399 55.991 54.840 -0.413 0.000 0.747 319 L CB -0.668 40.958 42.059 -0.722 0.000 0.896 319 L HN 0.243 nan 8.230 nan 0.000 0.432 320 I N -1.477 118.970 120.570 -0.206 0.000 2.163 320 I HA -0.368 3.807 4.170 0.009 0.000 0.243 320 I C 2.393 178.492 176.117 -0.030 0.000 1.085 320 I CA 1.840 63.080 61.300 -0.101 0.000 1.347 320 I CB -0.528 37.403 38.000 -0.116 0.000 1.044 320 I HN 0.368 nan 8.210 nan 0.000 0.408 321 Y N 1.512 121.731 120.300 -0.135 0.000 2.181 321 Y HA -0.256 4.284 4.550 -0.017 0.000 0.288 321 Y C 2.411 178.252 175.900 -0.098 0.000 1.146 321 Y CA 1.512 59.548 58.100 -0.107 0.000 1.164 321 Y CB -0.136 38.264 38.460 -0.101 0.000 0.982 321 Y HN 0.005 nan 8.280 nan 0.000 0.515 322 I N -0.790 119.657 120.570 -0.204 0.000 2.226 322 I HA -0.258 3.917 4.170 0.009 0.000 0.245 322 I C 2.430 178.413 176.117 -0.223 0.000 1.100 322 I CA 1.213 62.361 61.300 -0.254 0.000 1.374 322 I CB -1.500 36.419 38.000 -0.134 0.000 1.057 322 I HN 0.153 nan 8.210 nan 0.000 0.413 323 V N 1.059 120.876 119.914 -0.161 0.000 2.343 323 V HA -0.256 3.869 4.120 0.009 0.000 0.247 323 V C 2.633 178.646 176.094 -0.134 0.000 1.051 323 V CA 1.440 63.669 62.300 -0.119 0.000 1.036 323 V CB -0.515 31.258 31.823 -0.083 0.000 0.654 323 V HN 0.330 nan 8.190 nan 0.000 0.451 324 L N -0.488 120.638 121.223 -0.162 0.000 2.083 324 L HA -0.165 4.180 4.340 0.009 0.000 0.209 324 L C 2.679 179.417 176.870 -0.220 0.000 1.083 324 L CA 1.396 56.133 54.840 -0.171 0.000 0.752 324 L CB -0.553 41.409 42.059 -0.162 0.000 0.899 324 L HN 0.278 nan 8.230 nan 0.000 0.433 325 K N -0.141 120.057 120.400 -0.336 0.000 2.167 325 K HA 0.003 4.328 4.320 0.009 0.000 0.203 325 K C 2.018 178.504 176.600 -0.189 0.000 1.052 325 K CA 1.253 57.354 56.287 -0.310 0.000 0.956 325 K CB -0.527 31.695 32.500 -0.464 0.000 0.735 325 K HN 0.332 nan 8.250 nan 0.000 0.451 326 G N 1.161 109.862 108.800 -0.165 0.000 2.453 326 G HA2 -0.201 3.764 3.960 0.009 0.000 0.215 326 G HA3 -0.201 3.764 3.960 0.009 0.000 0.215 326 G C 0.587 175.442 174.900 -0.074 0.000 1.147 326 G CA -0.025 45.012 45.100 -0.105 0.000 0.802 326 G HN 0.308 nan 8.290 nan 0.000 0.535 327 N N 0.661 119.315 118.700 -0.076 0.000 2.689 327 N HA -0.106 4.640 4.740 0.009 0.000 0.263 327 N C -2.391 173.103 175.510 -0.026 0.000 0.987 327 N CA 0.379 53.400 53.050 -0.048 0.000 0.782 327 N CB -0.468 37.992 38.487 -0.045 0.000 0.903 327 N HN 0.188 nan 8.380 nan 0.000 0.547 328 P HA 0.150 nan 4.420 nan 0.000 0.266 328 P C -2.422 174.892 177.300 0.023 0.000 1.195 328 P CA -0.763 62.339 63.100 0.003 0.000 0.768 328 P CB -0.024 31.685 31.700 0.016 0.000 0.838 329 P HA 0.059 nan 4.420 nan 0.000 0.267 329 P C -0.161 177.189 177.300 0.085 0.000 1.205 329 P CA 0.135 63.262 63.100 0.045 0.000 0.765 329 P CB 0.303 32.025 31.700 0.037 0.000 0.828 330 R N -0.038 120.515 120.500 0.087 0.000 3.336 330 R HA -0.197 4.148 4.340 0.009 0.000 0.260 330 R C 1.074 177.452 176.300 0.129 0.000 1.032 330 R CA -0.127 56.045 56.100 0.120 0.000 0.693 330 R CB -2.190 28.242 30.300 0.221 0.000 1.134 330 R HN 0.360 nan 8.270 nan 0.000 0.433 331 L N 0.816 122.091 121.223 0.087 0.000 2.017 331 L HA -0.211 4.135 4.340 0.009 0.000 0.208 331 L C 2.198 179.124 176.870 0.093 0.000 1.073 331 L CA 1.881 56.774 54.840 0.089 0.000 0.745 331 L CB -0.180 41.910 42.059 0.050 0.000 0.894 331 L HN 0.326 nan 8.230 nan 0.000 0.432 332 Q N -0.906 118.927 119.800 0.056 0.000 2.119 332 Q HA -0.115 4.231 4.340 0.009 0.000 0.201 332 Q C 2.331 178.352 176.000 0.035 0.000 0.972 332 Q CA 1.609 57.438 55.803 0.044 0.000 0.847 332 Q CB -0.412 28.336 28.738 0.016 0.000 0.903 332 Q HN 0.542 nan 8.270 nan 0.000 0.433 333 S N 1.515 117.199 115.700 -0.027 0.000 2.370 333 S HA -0.119 4.356 4.470 0.009 0.000 0.226 333 S C 1.697 176.266 174.600 -0.051 0.000 1.033 333 S CA 1.010 59.084 58.200 -0.209 0.000 1.011 333 S CB -0.187 62.737 63.200 -0.461 0.000 0.852 333 S HN 0.391 nan 8.310 nan 0.000 0.457 334 N N 1.084 119.919 118.700 0.225 0.000 2.120 334 N HA 0.003 4.748 4.740 0.009 0.000 0.188 334 N C 1.751 177.501 175.510 0.400 0.000 1.024 334 N CA 1.101 54.410 53.050 0.432 0.000 0.852 334 N CB -0.289 38.418 38.487 0.366 0.000 1.003 334 N HN 0.374 nan 8.380 nan 0.000 0.424 335 I N 1.637 122.398 120.570 0.318 0.000 2.202 335 I HA -0.249 3.926 4.170 0.009 0.000 0.242 335 I C 2.478 178.807 176.117 0.353 0.000 1.091 335 I CA 0.954 62.496 61.300 0.404 0.000 1.368 335 I CB -0.187 37.957 38.000 0.240 0.000 1.058 335 I HN 0.091 nan 8.210 nan 0.000 0.410 336 Q N -0.079 119.854 119.800 0.222 0.000 2.050 336 Q HA -0.263 4.082 4.340 0.009 0.000 0.202 336 Q C 2.160 178.293 176.000 0.222 0.000 0.980 336 Q CA 1.866 57.770 55.803 0.168 0.000 0.840 336 Q CB -0.755 28.033 28.738 0.084 0.000 0.898 336 Q HN 0.551 nan 8.270 nan 0.000 0.424 337 Y N 1.227 121.617 120.300 0.150 0.000 2.165 337 Y HA -0.223 4.332 4.550 0.008 0.000 0.286 337 Y C 2.095 178.161 175.900 0.277 0.000 1.155 337 Y CA 1.351 59.629 58.100 0.296 0.000 1.164 337 Y CB -0.342 38.344 38.460 0.377 0.000 0.978 337 Y HN 0.010 nan 8.280 nan 0.000 0.513 338 I N -0.949 119.728 120.570 0.178 0.000 2.202 338 I HA -0.331 3.844 4.170 0.009 0.000 0.242 338 I C 2.259 178.254 176.117 -0.203 0.000 1.091 338 I CA 1.832 63.056 61.300 -0.126 0.000 1.368 338 I CB -0.733 37.071 38.000 -0.326 0.000 1.058 338 I HN 0.174 nan 8.210 nan 0.000 0.410 339 T N 0.527 115.047 114.554 -0.056 0.000 2.684 339 T HA -0.202 4.153 4.350 0.009 0.000 0.267 339 T C 2.018 176.654 174.700 -0.107 0.000 1.036 339 T CA 1.474 63.565 62.100 -0.014 0.000 1.148 339 T CB -0.265 68.679 68.868 0.126 0.000 0.863 339 T HN 0.308 nan 8.240 nan 0.000 0.436 340 R N -0.473 119.934 120.500 -0.155 0.000 2.115 340 R HA 0.084 4.429 4.340 0.009 0.000 0.226 340 R C 1.316 177.193 176.300 -0.706 0.000 1.100 340 R CA 1.104 56.929 56.100 -0.459 0.000 0.980 340 R CB -0.066 29.881 30.300 -0.588 0.000 0.875 340 R HN 0.379 nan 8.270 nan 0.000 0.445 341 F N -1.847 118.035 119.950 -0.112 0.000 2.817 341 F HA 0.209 4.740 4.527 0.008 0.000 0.333 341 F C 0.565 176.335 175.800 -0.050 0.000 1.085 341 F CA -0.959 56.996 58.000 -0.075 0.000 1.170 341 F CB 0.252 39.092 39.000 -0.267 0.000 1.066 341 F HN -0.061 nan 8.300 nan 0.000 0.564 342 C N 1.924 121.177 119.300 -0.077 0.000 2.644 342 C HA 0.160 4.625 4.460 0.009 0.000 0.417 342 C C 0.999 175.749 174.990 -0.401 0.000 1.304 342 C CA -0.487 58.416 59.018 -0.192 0.000 2.035 342 C CB -0.845 26.743 27.740 -0.253 0.000 2.673 342 C HN 0.557 nan 8.230 nan 0.000 0.602 343 N N 6.395 124.648 118.700 -0.746 0.000 2.332 343 N HA -0.018 4.727 4.740 0.009 0.000 0.274 343 N C -1.141 174.045 175.510 -0.539 0.000 1.351 343 N CA -0.729 51.613 53.050 -1.180 0.000 0.875 343 N CB 0.829 38.804 38.487 -0.854 0.000 1.140 343 N HN 0.557 nan 8.380 nan 0.000 0.489 344 P HA -0.181 nan 4.420 nan 0.000 0.221 344 P C 1.241 178.452 177.300 -0.149 0.000 1.145 344 P CA 1.027 64.009 63.100 -0.196 0.000 0.795 344 P CB 0.091 31.725 31.700 -0.110 0.000 0.775 345 S N 0.961 116.562 115.700 -0.165 0.000 2.345 345 S HA -0.181 4.294 4.470 0.009 0.000 0.220 345 S C 2.267 176.813 174.600 -0.089 0.000 1.031 345 S CA 0.894 59.030 58.200 -0.107 0.000 0.996 345 S CB -1.248 61.892 63.200 -0.100 0.000 0.882 345 S HN 0.032 nan 8.310 nan 0.000 0.445 346 R N 0.979 121.411 120.500 -0.113 0.000 2.226 346 R HA 0.041 4.386 4.340 0.009 0.000 0.246 346 R C 1.818 178.088 176.300 -0.051 0.000 1.161 346 R CA 1.412 57.465 56.100 -0.079 0.000 0.997 346 R CB -0.523 29.721 30.300 -0.094 0.000 0.870 346 R HN 0.548 nan 8.270 nan 0.000 0.465 347 L N -0.431 120.755 121.223 -0.062 0.000 2.567 347 L HA 0.061 4.406 4.340 0.009 0.000 0.225 347 L C 1.756 178.638 176.870 0.020 0.000 1.119 347 L CA -0.183 54.648 54.840 -0.013 0.000 0.871 347 L CB -0.084 41.953 42.059 -0.037 0.000 1.036 347 L HN 0.246 nan 8.230 nan 0.000 0.459 348 M N -0.348 119.249 119.600 -0.004 0.000 2.160 348 M HA -0.033 4.452 4.480 0.009 0.000 0.264 348 M C 2.128 178.435 176.300 0.012 0.000 1.073 348 M CA 1.964 57.266 55.300 0.004 0.000 1.142 348 M CB -0.830 31.762 32.600 -0.013 0.000 1.358 348 M HN 0.376 nan 8.290 nan 0.000 0.422 349 T N -4.213 110.343 114.554 0.003 0.000 3.105 349 T HA 0.288 4.644 4.350 0.009 0.000 0.257 349 T C 1.091 175.784 174.700 -0.011 0.000 0.949 349 T CA 0.328 62.426 62.100 -0.002 0.000 0.959 349 T CB -0.424 68.436 68.868 -0.014 0.000 1.205 349 T HN 0.251 nan 8.240 nan 0.000 0.496 350 G N 1.559 110.353 108.800 -0.010 0.000 2.621 350 G HA2 0.400 4.365 3.960 0.009 0.000 0.271 350 G HA3 0.400 4.365 3.960 0.009 0.000 0.271 350 G C 0.752 175.639 174.900 -0.022 0.000 1.236 350 G CA 0.136 45.226 45.100 -0.017 0.000 0.958 350 G HN 0.584 nan 8.290 nan 0.000 0.512 351 E N -0.659 119.528 120.200 -0.023 0.000 2.110 351 E HA -0.154 4.201 4.350 0.009 0.000 0.193 351 E C 1.122 177.706 176.600 -0.027 0.000 0.988 351 E CA 1.417 57.768 56.400 -0.082 0.000 0.804 351 E CB -0.112 29.631 29.700 0.073 0.000 0.745 351 E HN 0.332 nan 8.360 nan 0.000 0.458 352 D N 1.137 121.607 120.400 0.117 0.000 2.149 352 D HA -0.107 4.538 4.640 0.009 0.000 0.198 352 D C 2.040 178.442 176.300 0.170 0.000 0.990 352 D CA 1.583 55.697 54.000 0.190 0.000 0.839 352 D CB -0.663 40.209 40.800 0.119 0.000 0.948 352 D HN 0.418 nan 8.370 nan 0.000 0.460 353 G N -0.446 108.414 108.800 0.101 0.000 2.418 353 G HA2 -0.316 3.649 3.960 0.009 0.000 0.217 353 G HA3 -0.316 3.649 3.960 0.009 0.000 0.217 353 G C 1.607 176.589 174.900 0.138 0.000 1.158 353 G CA 0.659 45.840 45.100 0.135 0.000 0.771 353 G HN 0.282 nan 8.290 nan 0.000 0.545 354 Y N 0.774 121.005 120.300 -0.116 0.000 2.097 354 Y HA -0.201 4.355 4.550 0.009 0.000 0.282 354 Y C 2.654 178.489 175.900 -0.109 0.000 1.152 354 Y CA 1.651 59.625 58.100 -0.210 0.000 1.136 354 Y CB -0.362 37.821 38.460 -0.462 0.000 0.975 354 Y HN 0.270 nan 8.280 nan 0.000 0.498 355 Y N -1.540 118.875 120.300 0.192 0.000 2.242 355 Y HA -0.198 4.359 4.550 0.010 0.000 0.291 355 Y C 2.315 178.289 175.900 0.124 0.000 1.137 355 Y CA 1.138 59.332 58.100 0.156 0.000 1.181 355 Y CB -1.442 37.151 38.460 0.223 0.000 0.989 355 Y HN 0.271 nan 8.280 nan 0.000 0.527 356 F N 0.784 120.821 119.950 0.144 0.000 2.102 356 F HA -0.206 4.326 4.527 0.008 0.000 0.298 356 F C 2.264 178.080 175.800 0.027 0.000 1.105 356 F CA 2.060 60.113 58.000 0.088 0.000 1.239 356 F CB -0.839 38.205 39.000 0.073 0.000 0.991 356 F HN -0.075 nan 8.300 nan 0.000 0.474 357 T N 0.959 115.437 114.554 -0.126 0.000 2.699 357 T HA -0.228 4.127 4.350 0.009 0.000 0.268 357 T C 1.877 176.418 174.700 -0.264 0.000 1.036 357 T CA 1.703 63.659 62.100 -0.239 0.000 1.147 357 T CB -0.443 68.349 68.868 -0.127 0.000 0.862 357 T HN 0.363 nan 8.240 nan 0.000 0.446 358 N N 0.849 119.412 118.700 -0.228 0.000 2.120 358 N HA -0.059 4.686 4.740 0.009 0.000 0.188 358 N C 1.883 177.298 175.510 -0.157 0.000 1.024 358 N CA 0.858 53.810 53.050 -0.162 0.000 0.852 358 N CB -0.336 38.161 38.487 0.017 0.000 1.003 358 N HN 0.219 nan 8.380 nan 0.000 0.424 359 L N 1.585 122.722 121.223 -0.143 0.000 2.012 359 L HA -0.174 4.171 4.340 0.009 0.000 0.210 359 L C 2.433 179.177 176.870 -0.210 0.000 1.073 359 L CA 1.600 56.347 54.840 -0.154 0.000 0.748 359 L CB -0.875 41.127 42.059 -0.094 0.000 0.891 359 L HN 0.167 nan 8.230 nan 0.000 0.431 360 C N -1.368 117.722 119.300 -0.350 0.000 2.413 360 C HA -0.226 4.239 4.460 0.009 0.000 0.276 360 C C 2.955 177.853 174.990 -0.153 0.000 1.236 360 C CA 0.960 59.805 59.018 -0.288 0.000 1.735 360 C CB -1.641 25.866 27.740 -0.387 0.000 2.031 360 C HN 0.773 nan 8.230 nan 0.000 0.474 361 C N 0.947 120.162 119.300 -0.143 0.000 2.413 361 C HA -0.095 4.370 4.460 0.009 0.000 0.276 361 C C 3.127 178.097 174.990 -0.033 0.000 1.248 361 C CA 1.252 60.225 59.018 -0.076 0.000 1.742 361 C CB -1.577 26.108 27.740 -0.090 0.000 2.017 361 C HN 0.719 nan 8.230 nan 0.000 0.481 362 A N 0.315 123.088 122.820 -0.077 0.000 1.883 362 A HA -0.126 4.199 4.320 0.009 0.000 0.217 362 A C 2.304 179.907 177.584 0.031 0.000 1.186 362 A CA 2.353 54.363 52.037 -0.045 0.000 0.624 362 A CB -0.818 18.116 19.000 -0.109 0.000 0.822 362 A HN 0.370 nan 8.150 nan 0.000 0.444 363 V N -0.184 119.722 119.914 -0.013 0.000 2.307 363 V HA -0.223 3.902 4.120 0.009 0.000 0.245 363 V C 3.066 179.171 176.094 0.018 0.000 1.045 363 V CA 1.904 64.203 62.300 -0.002 0.000 1.024 363 V CB -1.291 30.516 31.823 -0.026 0.000 0.651 363 V HN 0.627 nan 8.190 nan 0.000 0.449 364 A N -0.402 122.427 122.820 0.016 0.000 1.908 364 A HA -0.267 4.058 4.320 0.009 0.000 0.218 364 A C 2.128 179.745 177.584 0.056 0.000 1.181 364 A CA 2.164 54.215 52.037 0.023 0.000 0.627 364 A CB -0.755 18.254 19.000 0.015 0.000 0.818 364 A HN 0.538 nan 8.150 nan 0.000 0.445 365 F N 0.485 120.409 119.950 -0.045 0.000 2.102 365 F HA -0.153 4.376 4.527 0.003 0.000 0.298 365 F C 1.957 177.742 175.800 -0.025 0.000 1.105 365 F CA 1.797 59.776 58.000 -0.035 0.000 1.239 365 F CB -0.226 38.749 39.000 -0.043 0.000 0.991 365 F HN 0.179 nan 8.300 nan 0.000 0.474 366 I N 0.398 121.019 120.570 0.086 0.000 2.208 366 I HA -0.302 3.873 4.170 0.009 0.000 0.245 366 I C 2.249 178.316 176.117 -0.084 0.000 1.097 366 I CA 1.718 63.009 61.300 -0.015 0.000 1.363 366 I CB -0.557 37.465 38.000 0.037 0.000 1.051 366 I HN 0.219 nan 8.210 nan 0.000 0.413 367 E N 0.626 120.792 120.200 -0.056 0.000 2.118 367 E HA -0.208 4.147 4.350 0.009 0.000 0.195 367 E C 1.564 178.119 176.600 -0.075 0.000 0.992 367 E CA 0.970 57.341 56.400 -0.048 0.000 0.804 367 E CB 0.077 29.760 29.700 -0.028 0.000 0.741 367 E HN 0.357 nan 8.360 nan 0.000 0.458 368 K N 0.364 120.682 120.400 -0.138 0.000 2.358 368 K HA 0.168 4.493 4.320 0.009 0.000 0.200 368 K C 0.632 177.083 176.600 -0.248 0.000 1.030 368 K CA -0.206 55.989 56.287 -0.153 0.000 1.097 368 K CB 0.134 32.557 32.500 -0.128 0.000 0.862 368 K HN 0.134 nan 8.250 nan 0.000 0.534 369 L N 3.649 124.649 121.223 -0.372 0.000 2.615 369 L HA -0.144 4.201 4.340 0.009 0.000 0.284 369 L C -0.252 176.481 176.870 -0.227 0.000 1.237 369 L CA 0.635 55.197 54.840 -0.464 0.000 0.905 369 L CB 0.244 42.064 42.059 -0.398 0.000 1.149 369 L HN 0.241 nan 8.230 nan 0.000 0.499 370 D N 2.999 123.207 120.400 -0.321 0.000 2.732 370 D HA 0.451 5.096 4.640 0.009 0.000 0.292 370 D C 0.479 176.326 176.300 -0.756 0.000 1.135 370 D CA -0.082 53.563 54.000 -0.591 0.000 1.071 370 D CB 1.140 41.701 40.800 -0.398 0.000 1.457 370 D HN 0.413 nan 8.370 nan 0.000 0.547 371 A N -0.489 121.676 122.820 -1.092 0.000 1.917 371 A HA -0.260 4.065 4.320 0.009 0.000 0.219 371 A C 1.945 179.443 177.584 -0.144 0.000 1.182 371 A CA 2.135 53.852 52.037 -0.532 0.000 0.633 371 A CB -0.991 17.812 19.000 -0.329 0.000 0.819 371 A HN 0.513 nan 8.150 nan 0.000 0.448 372 Q N 0.196 119.902 119.800 -0.157 0.000 2.084 372 Q HA -0.082 4.263 4.340 0.009 0.000 0.202 372 Q C 2.350 178.351 176.000 0.002 0.000 0.978 372 Q CA 1.727 57.497 55.803 -0.054 0.000 0.844 372 Q CB -0.609 28.092 28.738 -0.061 0.000 0.898 372 Q HN 0.646 nan 8.270 nan 0.000 0.426 373 S N 0.442 116.131 115.700 -0.019 0.000 2.389 373 S HA -0.159 4.316 4.470 0.009 0.000 0.231 373 S C 1.350 176.058 174.600 0.180 0.000 1.052 373 S CA 1.249 59.503 58.200 0.091 0.000 1.053 373 S CB -0.224 62.953 63.200 -0.038 0.000 0.886 373 S HN 0.334 nan 8.310 nan 0.000 0.456 374 L N 1.138 122.459 121.223 0.162 0.000 2.741 374 L HA 0.277 4.622 4.340 0.009 0.000 0.237 374 L C -0.200 176.775 176.870 0.175 0.000 1.178 374 L CA -0.256 54.709 54.840 0.208 0.000 0.973 374 L CB -0.443 41.800 42.059 0.308 0.000 1.255 374 L HN 0.174 nan 8.230 nan 0.000 0.498 375 N N 0.972 119.746 118.700 0.124 0.000 2.735 375 N HA -0.173 4.572 4.740 0.009 0.000 0.248 375 N C -0.519 175.063 175.510 0.120 0.000 1.083 375 N CA 0.894 54.003 53.050 0.099 0.000 0.703 375 N CB -1.460 37.080 38.487 0.088 0.000 1.005 375 N HN 0.366 nan 8.380 nan 0.000 0.550 376 L N 0.135 121.443 121.223 0.141 0.000 2.334 376 L HA 0.426 4.771 4.340 0.009 0.000 0.273 376 L C 1.067 177.989 176.870 0.087 0.000 1.013 376 L CA -0.865 54.072 54.840 0.161 0.000 0.816 376 L CB 1.703 43.942 42.059 0.300 0.000 1.278 376 L HN 0.182 nan 8.230 nan 0.000 0.431 377 S N 0.259 115.994 115.700 0.059 0.000 2.579 377 S HA 0.011 4.486 4.470 0.009 0.000 0.275 377 S C 0.629 175.245 174.600 0.026 0.000 1.345 377 S CA -0.365 57.848 58.200 0.020 0.000 1.031 377 S CB 1.407 64.606 63.200 -0.001 0.000 0.892 377 S HN 0.678 nan 8.310 nan 0.000 0.529 378 Q N 0.852 120.656 119.800 0.006 0.000 2.135 378 Q HA -0.162 4.183 4.340 0.009 0.000 0.204 378 Q C 2.026 178.033 176.000 0.011 0.000 0.981 378 Q CA 2.257 58.075 55.803 0.024 0.000 0.856 378 Q CB -0.445 28.291 28.738 -0.002 0.000 0.902 378 Q HN 0.957 nan 8.270 nan 0.000 0.425 379 E N -0.434 119.744 120.200 -0.036 0.000 2.049 379 E HA -0.247 4.108 4.350 0.009 0.000 0.198 379 E C 1.167 177.652 176.600 -0.191 0.000 1.007 379 E CA 1.689 58.037 56.400 -0.088 0.000 0.809 379 E CB -0.079 29.573 29.700 -0.078 0.000 0.749 379 E HN 0.423 nan 8.360 nan 0.000 0.450 380 D N -0.158 120.102 120.400 -0.234 0.000 2.097 380 D HA -0.160 4.485 4.640 0.009 0.000 0.195 380 D C 1.713 177.558 176.300 -0.758 0.000 0.989 380 D CA 0.853 54.517 54.000 -0.561 0.000 0.827 380 D CB -0.599 39.972 40.800 -0.382 0.000 0.966 380 D HN 0.209 nan 8.370 nan 0.000 0.456 381 F N 2.006 121.719 119.950 -0.395 0.000 2.065 381 F HA -0.251 4.283 4.527 0.012 0.000 0.298 381 F C 1.835 177.447 175.800 -0.314 0.000 1.112 381 F CA 1.691 59.548 58.000 -0.237 0.000 1.212 381 F CB -0.061 38.944 39.000 0.008 0.000 0.975 381 F HN -0.182 nan 8.300 nan 0.000 0.476 382 D N -0.083 120.257 120.400 -0.101 0.000 2.123 382 D HA -0.161 4.484 4.640 0.009 0.000 0.196 382 D C 2.432 178.550 176.300 -0.304 0.000 0.992 382 D CA 1.285 55.194 54.000 -0.152 0.000 0.833 382 D CB -0.391 40.381 40.800 -0.047 0.000 0.954 382 D HN 0.311 nan 8.370 nan 0.000 0.455 383 R N -0.448 119.818 120.500 -0.390 0.000 2.083 383 R HA -0.172 4.173 4.340 0.009 0.000 0.237 383 R C 2.364 178.408 176.300 -0.427 0.000 1.137 383 R CA 1.174 57.037 56.100 -0.396 0.000 0.951 383 R CB -0.325 29.708 30.300 -0.445 0.000 0.851 383 R HN 0.287 nan 8.270 nan 0.000 0.434 384 Y N -0.293 119.590 120.300 -0.695 0.000 2.200 384 Y HA -0.106 4.459 4.550 0.025 0.000 0.290 384 Y C 2.263 177.425 175.900 -1.229 0.000 1.137 384 Y CA 0.652 58.035 58.100 -1.195 0.000 1.163 384 Y CB -0.430 36.736 38.460 -2.158 0.000 0.988 384 Y HN -0.011 nan 8.280 nan 0.000 0.518 385 M N -0.056 119.055 119.600 -0.814 0.000 2.279 385 M HA -0.146 4.339 4.480 0.009 0.000 0.264 385 M C 2.229 178.423 176.300 -0.177 0.000 1.062 385 M CA 1.685 56.762 55.300 -0.370 0.000 1.099 385 M CB -1.467 30.932 32.600 -0.335 0.000 1.394 385 M HN 0.413 nan 8.290 nan 0.000 0.426 386 S N -0.606 114.973 115.700 -0.201 0.000 2.474 386 S HA 0.046 4.521 4.470 0.009 0.000 0.235 386 S C 1.699 176.258 174.600 -0.068 0.000 0.997 386 S CA 1.064 59.199 58.200 -0.108 0.000 0.949 386 S CB -0.659 62.476 63.200 -0.108 0.000 0.766 386 S HN 0.655 nan 8.310 nan 0.000 0.517 387 G N 0.700 109.451 108.800 -0.081 0.000 2.162 387 G HA2 -0.255 3.710 3.960 0.009 0.000 0.260 387 G HA3 -0.255 3.710 3.960 0.009 0.000 0.260 387 G C 0.755 175.641 174.900 -0.022 0.000 0.976 387 G CA 0.504 45.592 45.100 -0.020 0.000 0.655 387 G HN 0.538 nan 8.290 nan 0.000 0.533 388 Q N -0.111 119.662 119.800 -0.045 0.000 2.356 388 Q HA 0.155 4.500 4.340 0.009 0.000 0.205 388 Q C 0.511 176.500 176.000 -0.019 0.000 0.901 388 Q CA 1.161 56.946 55.803 -0.029 0.000 0.938 388 Q CB 0.741 29.457 28.738 -0.037 0.000 1.081 388 Q HN 0.572 nan 8.270 nan 0.000 0.517 389 T N -0.089 114.456 114.554 -0.016 0.000 2.881 389 T HA 0.302 4.657 4.350 0.009 0.000 0.290 389 T C -0.577 174.144 174.700 0.036 0.000 1.000 389 T CA -0.436 61.681 62.100 0.029 0.000 0.978 389 T CB 2.348 71.253 68.868 0.062 0.000 0.997 389 T HN -0.196 nan 8.240 nan 0.000 0.443 390 S N 3.114 118.825 115.700 0.019 0.000 2.499 390 S HA 0.451 4.926 4.470 0.009 0.000 0.275 390 S C -1.783 172.766 174.600 -0.085 0.000 1.257 390 S CA -1.133 57.048 58.200 -0.033 0.000 1.050 390 S CB -0.047 63.148 63.200 -0.008 0.000 0.937 390 S HN 0.428 nan 8.310 nan 0.000 0.490 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 62.863 63.100 -0.394 0.000 0.800 391 P CB 0.000 31.413 31.700 -0.478 0.000 0.726