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 2ihm_1_A DATA FIRST_RESID 137 DATA SEQUENCE SMPAYACQRP SPLTHHNTLL SEALETLAEA AGFEANEGRL LSFSRAASVL DATA SEQUENCE KSLPCPVASL SQLHGLPYFG EHSTRVIQEL LEHGTCEEVK QVRCSERYQT DATA SEQUENCE MKLFTQVFGV GVKTANRWYQ EGLRTLDELR EQPQRLTQQQ KAGLQYYQDL DATA SEQUENCE STPVRRADAE ALQQLIEAAV RQTLPGATVT LTGGFRRGKL QGHDVDFLIT DATA SEQUENCE HPEEGQEVGL LPKVMSCLQS QGLVLYHQYH RSHXXXXXXX XXXXXXXXDV DATA SEQUENCE FERSFCILGL PQXXXXXXXX XXXXXPTWKA VRVDLVVTPS SQFPFALLGW DATA SEQUENCE TGSQFFEREL RRFSRQEKGL WLNSHGLFDP EQKRVFHATS EEDVFRLLGL DATA SEQUENCE KYLPPEQRNA 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 137 S HA 0.000 nan 4.470 nan 0.000 0.327 137 S C 0.000 174.625 174.600 0.042 0.000 1.055 137 S CA 0.000 58.221 58.200 0.035 0.000 1.107 137 S CB 0.000 63.217 63.200 0.029 0.000 0.593 138 M N 3.716 123.349 119.600 0.054 0.000 2.037 138 M HA 0.493 4.961 4.480 -0.020 0.000 0.255 138 M C -2.866 173.492 176.300 0.096 0.000 0.914 138 M CA -1.889 53.454 55.300 0.071 0.000 0.986 138 M CB 1.214 33.854 32.600 0.068 0.000 1.947 138 M HN 0.240 nan 8.290 nan 0.000 0.419 139 P HA 0.082 nan 4.420 nan 0.000 0.264 139 P C 0.110 177.526 177.300 0.193 0.000 1.179 139 P CA 0.279 63.467 63.100 0.145 0.000 0.763 139 P CB 0.571 32.345 31.700 0.124 0.000 0.806 140 A N 2.886 125.859 122.820 0.254 0.000 1.897 140 A HA -0.070 4.238 4.320 -0.020 0.000 0.215 140 A C 0.636 178.374 177.584 0.257 0.000 1.181 140 A CA 0.960 53.161 52.037 0.273 0.000 0.620 140 A CB -0.939 18.160 19.000 0.164 0.000 0.821 140 A HN 0.582 nan 8.150 nan 0.000 0.443 141 Y N -0.968 119.437 120.300 0.176 0.000 2.316 141 Y HA 0.454 4.991 4.550 -0.022 0.000 0.331 141 Y C 1.465 177.358 175.900 -0.011 0.000 1.083 141 Y CA -0.522 57.614 58.100 0.060 0.000 1.206 141 Y CB 0.891 39.347 38.460 -0.007 0.000 1.195 141 Y HN 0.172 nan 8.280 nan 0.000 0.497 142 A N 1.402 124.275 122.820 0.089 0.000 2.125 142 A HA -0.171 4.137 4.320 -0.020 0.000 0.219 142 A C 1.771 179.415 177.584 0.100 0.000 1.156 142 A CA 1.461 53.572 52.037 0.123 0.000 0.671 142 A CB -1.193 17.935 19.000 0.213 0.000 0.794 142 A HN 0.993 nan 8.150 nan 0.000 0.459 143 C N -2.140 117.100 119.300 -0.101 0.000 2.626 143 C HA 0.254 4.702 4.460 -0.020 0.000 0.266 143 C C 1.766 176.712 174.990 -0.073 0.000 1.317 143 C CA 0.159 59.071 59.018 -0.177 0.000 1.716 143 C CB -1.440 25.927 27.740 -0.623 0.000 1.819 143 C HN 0.626 nan 8.230 nan 0.000 0.578 144 Q N 1.089 120.848 119.800 -0.068 0.000 2.319 144 Q HA 0.150 4.478 4.340 -0.020 0.000 0.209 144 Q C 0.628 176.653 176.000 0.042 0.000 0.884 144 Q CA 0.219 55.990 55.803 -0.054 0.000 0.938 144 Q CB 0.436 29.137 28.738 -0.062 0.000 1.098 144 Q HN 0.840 nan 8.270 nan 0.000 0.517 145 R N 0.724 121.273 120.500 0.081 0.000 2.795 145 R HA 0.553 4.881 4.340 -0.020 0.000 0.275 145 R C -3.044 173.304 176.300 0.080 0.000 0.981 145 R CA -2.125 54.022 56.100 0.077 0.000 0.917 145 R CB 1.162 31.512 30.300 0.083 0.000 1.202 145 R HN -0.280 nan 8.270 nan 0.000 0.469 146 P HA 0.115 nan 4.420 nan 0.000 0.275 146 P C -0.851 176.459 177.300 0.016 0.000 1.227 146 P CA -0.434 62.673 63.100 0.011 0.000 0.781 146 P CB 1.252 32.943 31.700 -0.015 0.000 0.906 147 S N 3.784 119.479 115.700 -0.008 0.000 2.539 147 S HA 0.337 4.794 4.470 -0.020 0.000 0.235 147 S C -2.267 172.308 174.600 -0.042 0.000 1.326 147 S CA -1.155 57.034 58.200 -0.018 0.000 1.183 147 S CB 0.978 64.185 63.200 0.013 0.000 1.073 147 S HN 0.438 nan 8.310 nan 0.000 0.480 148 P HA 0.211 nan 4.420 nan 0.000 0.273 148 P C 0.742 178.041 177.300 -0.001 0.000 1.250 148 P CA -0.570 62.518 63.100 -0.020 0.000 0.793 148 P CB 0.894 32.593 31.700 -0.003 0.000 1.011 149 L N -0.520 120.693 121.223 -0.017 0.000 2.046 149 L HA -0.066 4.262 4.340 -0.020 0.000 0.208 149 L C 1.131 178.004 176.870 0.005 0.000 1.077 149 L CA 1.725 56.557 54.840 -0.014 0.000 0.747 149 L CB -0.709 41.333 42.059 -0.029 0.000 0.896 149 L HN 0.442 nan 8.230 nan 0.000 0.432 150 T N -0.619 113.925 114.554 -0.016 0.000 2.848 150 T HA 0.435 4.773 4.350 -0.020 0.000 0.285 150 T C -0.590 174.048 174.700 -0.105 0.000 0.995 150 T CA -0.710 61.342 62.100 -0.081 0.000 0.970 150 T CB 1.578 70.377 68.868 -0.115 0.000 0.976 150 T HN 0.238 nan 8.240 nan 0.000 0.441 151 H N 0.921 119.857 119.070 -0.223 0.000 3.690 151 H HA 0.472 5.017 4.556 -0.020 0.000 0.330 151 H C -0.456 174.570 175.328 -0.503 0.000 1.693 151 H CA -0.748 55.088 56.048 -0.353 0.000 1.349 151 H CB 0.841 30.523 29.762 -0.134 0.000 1.539 151 H HN 0.610 nan 8.280 nan 0.000 0.757 152 H N -0.228 118.926 119.070 0.139 0.000 2.592 152 H HA 0.297 4.841 4.556 -0.020 0.000 0.279 152 H C -0.283 175.087 175.328 0.071 0.000 1.089 152 H CA -0.222 55.855 56.048 0.048 0.000 1.150 152 H CB 0.497 30.291 29.762 0.053 0.000 1.575 152 H HN 0.456 nan 8.280 nan 0.000 0.547 153 N N 0.732 119.572 118.700 0.233 0.000 2.595 153 N HA 0.029 4.756 4.740 -0.020 0.000 0.291 153 N C 0.651 176.249 175.510 0.146 0.000 1.706 153 N CA 0.092 53.255 53.050 0.189 0.000 0.867 153 N CB 1.020 39.639 38.487 0.220 0.000 1.414 153 N HN 0.032 nan 8.380 nan 0.000 0.492 154 T N 0.957 115.464 114.554 -0.079 0.000 2.635 154 T HA -0.184 4.154 4.350 -0.020 0.000 0.267 154 T C 2.050 176.749 174.700 -0.002 0.000 1.040 154 T CA 1.130 63.167 62.100 -0.105 0.000 1.156 154 T CB -0.009 68.732 68.868 -0.212 0.000 0.863 154 T HN 0.223 nan 8.240 nan 0.000 0.430 155 L N 0.905 122.122 121.223 -0.010 0.000 2.013 155 L HA -0.075 4.252 4.340 -0.020 0.000 0.212 155 L C 2.224 179.103 176.870 0.016 0.000 1.073 155 L CA 1.698 56.537 54.840 -0.001 0.000 0.753 155 L CB -0.644 41.415 42.059 -0.001 0.000 0.890 155 L HN 0.274 nan 8.230 nan 0.000 0.432 156 L N -0.765 120.485 121.223 0.044 0.000 2.027 156 L HA -0.158 4.170 4.340 -0.020 0.000 0.206 156 L C 2.720 179.625 176.870 0.058 0.000 1.074 156 L CA 1.476 56.353 54.840 0.060 0.000 0.745 156 L CB -1.099 41.017 42.059 0.094 0.000 0.898 156 L HN 0.530 nan 8.230 nan 0.000 0.433 157 S N -0.499 115.253 115.700 0.087 0.000 2.402 157 S HA -0.167 4.291 4.470 -0.020 0.000 0.229 157 S C 1.679 176.276 174.600 -0.005 0.000 1.021 157 S CA 0.938 59.170 58.200 0.055 0.000 0.974 157 S CB -0.353 62.910 63.200 0.105 0.000 0.800 157 S HN 0.465 nan 8.310 nan 0.000 0.484 158 E N 1.727 121.928 120.200 0.001 0.000 2.150 158 E HA 0.004 4.341 4.350 -0.020 0.000 0.193 158 E C 2.409 178.962 176.600 -0.078 0.000 0.985 158 E CA 0.871 57.250 56.400 -0.035 0.000 0.814 158 E CB -0.396 29.289 29.700 -0.025 0.000 0.752 158 E HN 0.722 nan 8.360 nan 0.000 0.466 159 A N 1.463 124.239 122.820 -0.073 0.000 1.877 159 A HA -0.160 4.148 4.320 -0.020 0.000 0.216 159 A C 2.211 179.675 177.584 -0.200 0.000 1.186 159 A CA 1.061 53.027 52.037 -0.117 0.000 0.620 159 A CB -0.639 18.316 19.000 -0.074 0.000 0.822 159 A HN 0.120 nan 8.150 nan 0.000 0.443 160 L N -0.773 120.346 121.223 -0.173 0.000 2.056 160 L HA -0.185 4.143 4.340 -0.020 0.000 0.207 160 L C 2.529 179.220 176.870 -0.297 0.000 1.078 160 L CA 1.576 56.262 54.840 -0.258 0.000 0.749 160 L CB -0.716 41.273 42.059 -0.116 0.000 0.901 160 L HN 0.467 nan 8.230 nan 0.000 0.433 161 E N -0.422 119.659 120.200 -0.198 0.000 2.204 161 E HA -0.159 4.179 4.350 -0.020 0.000 0.195 161 E C 2.067 178.542 176.600 -0.208 0.000 0.990 161 E CA 1.493 57.782 56.400 -0.185 0.000 0.821 161 E CB -0.062 29.558 29.700 -0.134 0.000 0.750 161 E HN 0.457 nan 8.360 nan 0.000 0.477 162 T N 1.404 115.824 114.554 -0.224 0.000 2.777 162 T HA -0.080 4.258 4.350 -0.020 0.000 0.266 162 T C 1.941 176.438 174.700 -0.339 0.000 1.040 162 T CA 0.682 62.644 62.100 -0.230 0.000 1.141 162 T CB -0.084 68.630 68.868 -0.257 0.000 0.868 162 T HN 0.096 nan 8.240 nan 0.000 0.444 163 L N 0.852 121.773 121.223 -0.505 0.000 2.046 163 L HA -0.067 4.260 4.340 -0.020 0.000 0.208 163 L C 3.098 179.669 176.870 -0.499 0.000 1.077 163 L CA 1.181 55.596 54.840 -0.708 0.000 0.747 163 L CB -0.780 40.367 42.059 -1.520 0.000 0.896 163 L HN 0.227 nan 8.230 nan 0.000 0.432 164 A N -0.048 122.540 122.820 -0.386 0.000 1.892 164 A HA -0.299 4.009 4.320 -0.020 0.000 0.218 164 A C 2.283 179.752 177.584 -0.191 0.000 1.188 164 A CA 2.186 54.150 52.037 -0.122 0.000 0.631 164 A CB -0.604 18.332 19.000 -0.106 0.000 0.822 164 A HN 0.492 nan 8.150 nan 0.000 0.447 165 E N -0.438 119.597 120.200 -0.275 0.000 2.051 165 E HA -0.108 4.230 4.350 -0.020 0.000 0.192 165 E C 2.233 178.425 176.600 -0.680 0.000 0.991 165 E CA 0.981 57.103 56.400 -0.463 0.000 0.799 165 E CB -0.268 29.221 29.700 -0.351 0.000 0.748 165 E HN 0.541 nan 8.360 nan 0.000 0.449 166 A N 1.283 123.888 122.820 -0.357 0.000 1.908 166 A HA -0.185 4.123 4.320 -0.020 0.000 0.218 166 A C 2.399 179.929 177.584 -0.091 0.000 1.181 166 A CA 2.046 53.992 52.037 -0.153 0.000 0.627 166 A CB -0.872 18.072 19.000 -0.094 0.000 0.818 166 A HN 0.422 nan 8.150 nan 0.000 0.445 167 A N -0.523 122.243 122.820 -0.089 0.000 1.902 167 A HA 0.096 4.404 4.320 -0.020 0.000 0.217 167 A C 2.458 180.037 177.584 -0.010 0.000 1.181 167 A CA 2.033 54.074 52.037 0.006 0.000 0.623 167 A CB -1.490 17.555 19.000 0.075 0.000 0.818 167 A HN 0.794 nan 8.150 nan 0.000 0.443 168 G N -0.868 107.872 108.800 -0.101 0.000 2.446 168 G HA2 -0.210 3.738 3.960 -0.020 0.000 0.217 168 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.217 168 G C 1.258 176.207 174.900 0.081 0.000 1.168 168 G CA 1.203 46.264 45.100 -0.065 0.000 0.771 168 G HN 0.399 nan 8.290 nan 0.000 0.551 169 F N 1.134 121.089 119.950 0.009 0.000 2.269 169 F HA 0.074 4.588 4.527 -0.022 0.000 0.301 169 F C 2.470 178.265 175.800 -0.008 0.000 1.082 169 F CA 0.604 58.597 58.000 -0.013 0.000 1.360 169 F CB -0.434 38.551 39.000 -0.024 0.000 1.041 169 F HN 0.268 nan 8.300 nan 0.000 0.512 170 E N -0.503 119.805 120.200 0.180 0.000 2.437 170 E HA 0.360 4.698 4.350 -0.020 0.000 0.189 170 E C 1.068 177.715 176.600 0.079 0.000 1.054 170 E CA 0.397 56.863 56.400 0.110 0.000 0.874 170 E CB -0.101 29.654 29.700 0.091 0.000 1.011 170 E HN 0.192 nan 8.360 nan 0.000 0.474 171 A N 2.030 124.899 122.820 0.082 0.000 2.869 171 A HA -0.203 4.104 4.320 -0.020 0.000 0.280 171 A C 0.140 177.746 177.584 0.038 0.000 1.458 171 A CA 0.619 52.688 52.037 0.055 0.000 0.776 171 A CB -2.018 17.008 19.000 0.044 0.000 1.028 171 A HN 0.314 nan 8.150 nan 0.000 0.547 172 N N 0.345 119.067 118.700 0.036 0.000 2.816 172 N HA 0.263 4.991 4.740 -0.020 0.000 0.236 172 N C 0.801 176.321 175.510 0.016 0.000 1.076 172 N CA -0.328 52.737 53.050 0.025 0.000 0.902 172 N CB 0.534 39.041 38.487 0.032 0.000 1.149 172 N HN 0.384 nan 8.380 nan 0.000 0.506 173 E N 1.074 121.280 120.200 0.011 0.000 2.338 173 E HA -0.067 4.271 4.350 -0.020 0.000 0.197 173 E C 1.449 178.046 176.600 -0.004 0.000 1.007 173 E CA 0.480 56.884 56.400 0.006 0.000 0.849 173 E CB 0.211 29.916 29.700 0.008 0.000 0.774 173 E HN 0.696 nan 8.360 nan 0.000 0.506 174 G N 1.367 110.160 108.800 -0.011 0.000 2.414 174 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.215 174 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.215 174 G C 1.690 176.554 174.900 -0.061 0.000 1.188 174 G CA 0.259 45.341 45.100 -0.030 0.000 0.783 174 G HN 0.171 nan 8.290 nan 0.000 0.537 175 R N -0.198 120.268 120.500 -0.058 0.000 2.096 175 R HA 0.076 4.404 4.340 -0.020 0.000 0.235 175 R C 2.603 178.880 176.300 -0.039 0.000 1.127 175 R CA 1.030 57.062 56.100 -0.113 0.000 0.968 175 R CB -0.568 29.719 30.300 -0.021 0.000 0.861 175 R HN 0.409 nan 8.270 nan 0.000 0.440 176 L N 0.888 122.129 121.223 0.031 0.000 2.012 176 L HA -0.204 4.124 4.340 -0.020 0.000 0.210 176 L C 2.202 179.079 176.870 0.011 0.000 1.073 176 L CA 1.322 56.191 54.840 0.048 0.000 0.748 176 L CB -0.250 41.810 42.059 0.002 0.000 0.891 176 L HN 0.150 nan 8.230 nan 0.000 0.431 177 L N -0.443 120.774 121.223 -0.011 0.000 2.046 177 L HA -0.209 4.119 4.340 -0.020 0.000 0.208 177 L C 2.794 179.621 176.870 -0.071 0.000 1.077 177 L CA 2.142 56.984 54.840 0.002 0.000 0.747 177 L CB -0.677 41.385 42.059 0.005 0.000 0.896 177 L HN 0.452 nan 8.230 nan 0.000 0.432 178 S N -1.426 114.186 115.700 -0.147 0.000 2.368 178 S HA -0.181 4.277 4.470 -0.020 0.000 0.225 178 S C 2.009 176.438 174.600 -0.284 0.000 1.030 178 S CA 1.223 59.282 58.200 -0.235 0.000 0.999 178 S CB -0.458 62.551 63.200 -0.318 0.000 0.844 178 S HN 0.405 nan 8.310 nan 0.000 0.459 179 F N 2.046 121.870 119.950 -0.209 0.000 2.146 179 F HA 0.032 4.547 4.527 -0.020 0.000 0.298 179 F C 2.912 178.529 175.800 -0.305 0.000 1.096 179 F CA 1.217 59.057 58.000 -0.266 0.000 1.275 179 F CB -1.056 37.792 39.000 -0.253 0.000 1.008 179 F HN 0.169 nan 8.300 nan 0.000 0.480 180 S N -0.166 115.458 115.700 -0.127 0.000 2.383 180 S HA -0.205 4.253 4.470 -0.020 0.000 0.229 180 S C 2.040 176.279 174.600 -0.600 0.000 1.030 180 S CA 1.247 59.209 58.200 -0.397 0.000 1.002 180 S CB -0.325 62.611 63.200 -0.441 0.000 0.829 180 S HN 0.342 nan 8.310 nan 0.000 0.467 181 R N 1.074 121.337 120.500 -0.396 0.000 2.092 181 R HA 0.067 4.395 4.340 -0.020 0.000 0.231 181 R C 2.566 178.718 176.300 -0.246 0.000 1.119 181 R CA 1.146 57.039 56.100 -0.344 0.000 0.970 181 R CB -0.422 29.532 30.300 -0.576 0.000 0.864 181 R HN 0.402 nan 8.270 nan 0.000 0.440 182 A N 1.283 123.959 122.820 -0.241 0.000 1.898 182 A HA -0.051 4.256 4.320 -0.020 0.000 0.216 182 A C 2.372 179.890 177.584 -0.110 0.000 1.181 182 A CA 1.483 53.353 52.037 -0.279 0.000 0.620 182 A CB -0.619 17.988 19.000 -0.656 0.000 0.819 182 A HN 0.365 nan 8.150 nan 0.000 0.442 183 A N -0.685 122.039 122.820 -0.159 0.000 1.908 183 A HA -0.143 4.165 4.320 -0.020 0.000 0.218 183 A C 2.489 179.994 177.584 -0.132 0.000 1.181 183 A CA 2.249 54.215 52.037 -0.119 0.000 0.627 183 A CB -1.012 17.878 19.000 -0.182 0.000 0.818 183 A HN 0.566 nan 8.150 nan 0.000 0.445 184 S N -0.769 114.801 115.700 -0.217 0.000 2.382 184 S HA -0.126 4.332 4.470 -0.020 0.000 0.228 184 S C 1.903 176.487 174.600 -0.026 0.000 1.027 184 S CA 1.556 59.662 58.200 -0.157 0.000 0.991 184 S CB -0.498 62.609 63.200 -0.155 0.000 0.823 184 S HN 0.297 nan 8.310 nan 0.000 0.469 185 V N 2.408 122.358 119.914 0.059 0.000 2.287 185 V HA -0.162 3.946 4.120 -0.020 0.000 0.248 185 V C 2.392 178.554 176.094 0.113 0.000 1.053 185 V CA 1.847 64.240 62.300 0.156 0.000 1.027 185 V CB -0.644 31.381 31.823 0.335 0.000 0.646 185 V HN 0.510 nan 8.190 nan 0.000 0.447 186 L N -0.431 120.867 121.223 0.124 0.000 2.046 186 L HA -0.214 4.114 4.340 -0.020 0.000 0.208 186 L C 2.510 179.343 176.870 -0.061 0.000 1.077 186 L CA 1.791 56.680 54.840 0.082 0.000 0.747 186 L CB -0.854 41.289 42.059 0.140 0.000 0.896 186 L HN 0.345 nan 8.230 nan 0.000 0.432 187 K N -0.275 119.955 120.400 -0.284 0.000 2.280 187 K HA -0.095 4.213 4.320 -0.020 0.000 0.202 187 K C 2.128 178.557 176.600 -0.285 0.000 1.047 187 K CA 1.257 57.092 56.287 -0.753 0.000 0.942 187 K CB -0.086 32.004 32.500 -0.684 0.000 0.739 187 K HN 0.161 nan 8.250 nan 0.000 0.457 188 S N 0.775 116.422 115.700 -0.089 0.000 2.478 188 S HA 0.105 4.563 4.470 -0.020 0.000 0.222 188 S C 0.610 175.243 174.600 0.055 0.000 1.008 188 S CA -0.067 58.137 58.200 0.006 0.000 0.928 188 S CB 0.009 63.232 63.200 0.039 0.000 0.781 188 S HN 0.155 nan 8.310 nan 0.000 0.518 189 L N 2.593 123.854 121.223 0.063 0.000 2.578 189 L HA 0.027 4.355 4.340 -0.020 0.000 0.279 189 L C -1.564 175.376 176.870 0.116 0.000 1.227 189 L CA -0.959 53.923 54.840 0.071 0.000 0.900 189 L CB 0.023 42.116 42.059 0.057 0.000 1.144 189 L HN 0.045 nan 8.230 nan 0.000 0.496 190 P HA -0.073 nan 4.420 nan 0.000 0.222 190 P C -0.240 176.940 177.300 -0.199 0.000 1.147 190 P CA 0.684 63.786 63.100 0.004 0.000 0.790 190 P CB 0.127 31.812 31.700 -0.024 0.000 0.780 191 C N -5.749 113.452 119.300 -0.164 0.000 3.318 191 C HA 0.648 5.096 4.460 -0.020 0.000 0.322 191 C C -2.866 172.090 174.990 -0.057 0.000 1.398 191 C CA -2.899 55.944 59.018 -0.292 0.000 1.339 191 C CB 1.439 29.051 27.740 -0.214 0.000 1.668 191 C HN -0.054 nan 8.230 nan 0.000 0.462 192 P HA 0.190 nan 4.420 nan 0.000 0.269 192 P C -0.384 176.914 177.300 -0.002 0.000 1.209 192 P CA 0.382 63.509 63.100 0.044 0.000 0.776 192 P CB 0.586 32.315 31.700 0.047 0.000 0.876 193 V N 3.029 122.942 119.914 -0.000 0.000 2.381 193 V HA 0.111 4.219 4.120 -0.020 0.000 0.257 193 V C 1.663 177.736 176.094 -0.035 0.000 1.057 193 V CA 0.690 62.967 62.300 -0.038 0.000 1.013 193 V CB -0.333 31.458 31.823 -0.053 0.000 1.069 193 V HN 0.731 nan 8.190 nan 0.000 0.484 194 A N 3.959 126.752 122.820 -0.044 0.000 1.911 194 A HA 0.466 4.774 4.320 -0.020 0.000 0.212 194 A C 1.477 179.032 177.584 -0.048 0.000 1.189 194 A CA 1.091 53.105 52.037 -0.038 0.000 0.639 194 A CB -0.100 18.878 19.000 -0.035 0.000 0.839 194 A HN 0.863 nan 8.150 nan 0.000 0.449 195 S N -0.927 114.731 115.700 -0.070 0.000 2.501 195 S HA 0.592 5.050 4.470 -0.020 0.000 0.301 195 S C 0.441 174.967 174.600 -0.123 0.000 1.096 195 S CA -0.510 57.639 58.200 -0.085 0.000 1.063 195 S CB 0.840 63.988 63.200 -0.088 0.000 1.042 195 S HN 0.504 nan 8.310 nan 0.000 0.494 196 L N 2.726 123.877 121.223 -0.121 0.000 2.349 196 L HA -0.063 4.265 4.340 -0.020 0.000 0.220 196 L C 2.247 178.950 176.870 -0.278 0.000 1.130 196 L CA 2.583 57.335 54.840 -0.146 0.000 0.791 196 L CB -0.562 41.441 42.059 -0.092 0.000 0.918 196 L HN 0.775 nan 8.230 nan 0.000 0.444 197 S N -2.302 113.193 115.700 -0.343 0.000 2.496 197 S HA -0.121 4.337 4.470 -0.020 0.000 0.224 197 S C 1.699 176.005 174.600 -0.490 0.000 0.996 197 S CA 0.362 58.168 58.200 -0.656 0.000 0.927 197 S CB -0.462 62.492 63.200 -0.411 0.000 0.774 197 S HN 0.639 nan 8.310 nan 0.000 0.524 198 Q N 0.517 120.152 119.800 -0.276 0.000 2.500 198 Q HA 0.195 4.523 4.340 -0.020 0.000 0.213 198 Q C 1.624 177.499 176.000 -0.209 0.000 0.974 198 Q CA 0.552 56.242 55.803 -0.188 0.000 0.918 198 Q CB -0.413 28.242 28.738 -0.140 0.000 0.980 198 Q HN 0.592 nan 8.270 nan 0.000 0.505 199 L N -0.828 120.226 121.223 -0.282 0.000 2.209 199 L HA -0.025 4.303 4.340 -0.020 0.000 0.207 199 L C 0.590 177.396 176.870 -0.108 0.000 1.094 199 L CA 0.124 54.778 54.840 -0.310 0.000 0.790 199 L CB -0.182 41.669 42.059 -0.346 0.000 0.932 199 L HN 0.287 nan 8.230 nan 0.000 0.447 200 H N -0.136 118.873 119.070 -0.102 0.000 3.167 200 H HA 0.029 4.573 4.556 -0.020 0.000 0.306 200 H C 1.254 176.552 175.328 -0.051 0.000 0.965 200 H CA 0.273 56.287 56.048 -0.057 0.000 1.408 200 H CB 0.395 30.133 29.762 -0.040 0.000 1.406 200 H HN 0.380 nan 8.280 nan 0.000 0.576 201 G N 2.776 111.627 108.800 0.084 0.000 2.358 201 G HA2 -0.289 3.659 3.960 -0.020 0.000 0.224 201 G HA3 -0.289 3.659 3.960 -0.020 0.000 0.224 201 G C 0.359 175.276 174.900 0.029 0.000 1.073 201 G CA -0.158 44.966 45.100 0.039 0.000 0.635 201 G HN 0.533 nan 8.290 nan 0.000 0.509 202 L N 4.070 125.302 121.223 0.016 0.000 2.584 202 L HA 0.229 4.557 4.340 -0.020 0.000 0.272 202 L C -0.647 176.296 176.870 0.120 0.000 1.195 202 L CA -1.146 53.716 54.840 0.037 0.000 0.920 202 L CB 0.204 42.209 42.059 -0.090 0.000 1.173 202 L HN 0.244 nan 8.230 nan 0.000 0.489 203 P HA -0.075 nan 4.420 nan 0.000 0.274 203 P C -0.242 177.142 177.300 0.140 0.000 1.264 203 P CA -0.190 62.892 63.100 -0.029 0.000 0.795 203 P CB 0.251 31.849 31.700 -0.171 0.000 1.064 204 Y N -4.356 115.994 120.300 0.083 0.000 4.144 204 Y HA -0.206 4.332 4.550 -0.021 0.000 0.216 204 Y C 0.296 176.135 175.900 -0.101 0.000 1.115 204 Y CA 0.713 58.803 58.100 -0.016 0.000 1.729 204 Y CB -3.031 35.394 38.460 -0.059 0.000 1.553 204 Y HN 0.159 nan 8.280 nan 0.000 0.633 205 F N 0.398 120.383 119.950 0.059 0.000 2.319 205 F HA 0.571 5.086 4.527 -0.019 0.000 0.356 205 F C 1.218 177.040 175.800 0.037 0.000 1.100 205 F CA -0.481 57.554 58.000 0.058 0.000 1.220 205 F CB 0.307 39.344 39.000 0.062 0.000 1.506 205 F HN 0.081 nan 8.300 nan 0.000 0.512 206 G N 1.698 110.535 108.800 0.061 0.000 2.485 206 G HA2 0.068 4.016 3.960 -0.020 0.000 0.260 206 G HA3 0.068 4.016 3.960 -0.020 0.000 0.260 206 G C 0.854 175.818 174.900 0.107 0.000 1.459 206 G CA -0.242 44.894 45.100 0.059 0.000 1.060 206 G HN 0.576 nan 8.290 nan 0.000 0.546 207 E N -1.523 118.727 120.200 0.083 0.000 2.107 207 E HA -0.079 4.259 4.350 -0.020 0.000 0.191 207 E C 1.952 178.637 176.600 0.140 0.000 0.982 207 E CA 0.949 57.404 56.400 0.092 0.000 0.809 207 E CB -0.122 29.605 29.700 0.046 0.000 0.756 207 E HN 0.699 nan 8.360 nan 0.000 0.459 208 H N 0.606 119.698 119.070 0.038 0.000 2.299 208 H HA -0.021 4.523 4.556 -0.020 0.000 0.302 208 H C 2.125 177.533 175.328 0.134 0.000 1.078 208 H CA 1.369 57.465 56.048 0.080 0.000 1.323 208 H CB 0.303 30.108 29.762 0.072 0.000 1.381 208 H HN 0.000 nan 8.280 nan 0.000 0.498 209 S N -0.488 115.350 115.700 0.231 0.000 2.383 209 S HA -0.161 4.297 4.470 -0.020 0.000 0.229 209 S C 2.065 176.817 174.600 0.253 0.000 1.030 209 S CA 1.606 59.887 58.200 0.136 0.000 1.002 209 S CB -0.259 62.781 63.200 -0.267 0.000 0.829 209 S HN 0.506 nan 8.310 nan 0.000 0.467 210 T N 1.508 116.238 114.554 0.293 0.000 2.777 210 T HA -0.090 4.248 4.350 -0.020 0.000 0.266 210 T C 1.872 176.686 174.700 0.189 0.000 1.040 210 T CA 1.200 63.479 62.100 0.299 0.000 1.141 210 T CB -0.172 68.839 68.868 0.240 0.000 0.868 210 T HN 0.370 nan 8.240 nan 0.000 0.444 211 R N 0.649 121.246 120.500 0.162 0.000 2.096 211 R HA -0.065 4.263 4.340 -0.020 0.000 0.235 211 R C 2.290 178.650 176.300 0.100 0.000 1.127 211 R CA 1.071 57.232 56.100 0.102 0.000 0.968 211 R CB -0.479 29.861 30.300 0.067 0.000 0.861 211 R HN 0.220 nan 8.270 nan 0.000 0.440 212 V N 1.506 121.511 119.914 0.152 0.000 2.261 212 V HA -0.286 3.822 4.120 -0.020 0.000 0.246 212 V C 2.437 178.580 176.094 0.081 0.000 1.047 212 V CA 1.592 63.956 62.300 0.105 0.000 1.015 212 V CB -0.427 31.456 31.823 0.099 0.000 0.642 212 V HN 0.308 nan 8.190 nan 0.000 0.446 213 I N 0.373 121.020 120.570 0.129 0.000 2.127 213 I HA -0.320 3.838 4.170 -0.020 0.000 0.241 213 I C 3.092 179.237 176.117 0.048 0.000 1.075 213 I CA 2.352 63.719 61.300 0.111 0.000 1.334 213 I CB -1.846 36.261 38.000 0.179 0.000 1.040 213 I HN 0.505 nan 8.210 nan 0.000 0.405 214 Q N 0.855 120.679 119.800 0.041 0.000 2.062 214 Q HA -0.312 4.016 4.340 -0.020 0.000 0.209 214 Q C 2.206 178.177 176.000 -0.049 0.000 0.996 214 Q CA 2.410 58.209 55.803 -0.008 0.000 0.859 214 Q CB -1.370 27.366 28.738 -0.004 0.000 0.920 214 Q HN 0.688 nan 8.270 nan 0.000 0.415 215 E N -0.384 119.788 120.200 -0.046 0.000 2.118 215 E HA -0.129 4.209 4.350 -0.020 0.000 0.195 215 E C 2.055 178.616 176.600 -0.064 0.000 0.992 215 E CA 1.198 57.542 56.400 -0.093 0.000 0.804 215 E CB -0.149 29.523 29.700 -0.045 0.000 0.741 215 E HN 0.679 nan 8.360 nan 0.000 0.458 216 L N 0.293 121.507 121.223 -0.015 0.000 2.240 216 L HA -0.097 4.231 4.340 -0.020 0.000 0.211 216 L C 2.310 179.182 176.870 0.003 0.000 1.106 216 L CA 0.361 55.204 54.840 0.005 0.000 0.793 216 L CB -0.094 41.973 42.059 0.013 0.000 0.927 216 L HN 0.199 nan 8.230 nan 0.000 0.446 217 L N -0.243 120.973 121.223 -0.013 0.000 2.217 217 L HA -0.158 4.170 4.340 -0.020 0.000 0.211 217 L C 2.579 179.440 176.870 -0.014 0.000 1.107 217 L CA 1.235 56.067 54.840 -0.014 0.000 0.783 217 L CB -0.220 41.825 42.059 -0.024 0.000 0.919 217 L HN 0.433 nan 8.230 nan 0.000 0.442 218 E N -1.316 118.856 120.200 -0.047 0.000 2.110 218 E HA -0.105 4.233 4.350 -0.020 0.000 0.193 218 E C 1.404 178.085 176.600 0.135 0.000 0.950 218 E CA 0.418 56.806 56.400 -0.021 0.000 0.840 218 E CB -0.280 29.327 29.700 -0.154 0.000 0.809 218 E HN 0.550 nan 8.360 nan 0.000 0.465 219 H N -0.060 119.011 119.070 0.001 0.000 2.551 219 H HA 0.285 4.829 4.556 -0.020 0.000 0.271 219 H C 0.585 175.912 175.328 -0.002 0.000 0.984 219 H CA -0.243 55.805 56.048 -0.001 0.000 1.164 219 H CB 1.042 30.804 29.762 -0.001 0.000 1.437 219 H HN 0.459 nan 8.280 nan 0.000 0.550 220 G N 1.723 110.585 108.800 0.103 0.000 2.203 220 G HA2 -0.297 3.651 3.960 -0.020 0.000 0.263 220 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.263 220 G C 0.020 174.947 174.900 0.045 0.000 1.012 220 G CA 0.910 46.043 45.100 0.055 0.000 0.749 220 G HN 0.414 nan 8.290 nan 0.000 0.512 221 T N -1.385 113.203 114.554 0.057 0.000 2.957 221 T HA 0.437 4.775 4.350 -0.020 0.000 0.336 221 T C -0.927 173.792 174.700 0.033 0.000 1.462 221 T CA 0.100 62.221 62.100 0.036 0.000 1.073 221 T CB 2.116 71.007 68.868 0.039 0.000 1.319 221 T HN 0.918 nan 8.240 nan 0.000 0.485 222 C N 2.511 121.815 119.300 0.007 0.000 2.345 222 C HA 0.550 4.998 4.460 -0.020 0.000 0.323 222 C C 1.560 176.546 174.990 -0.007 0.000 1.276 222 C CA -0.465 58.553 59.018 0.001 0.000 1.543 222 C CB 0.398 28.128 27.740 -0.016 0.000 2.211 222 C HN 0.969 nan 8.230 nan 0.000 0.493 223 E N 1.623 121.826 120.200 0.006 0.000 2.072 223 E HA -0.159 4.179 4.350 -0.020 0.000 0.191 223 E C 1.830 178.419 176.600 -0.019 0.000 0.985 223 E CA 1.250 57.650 56.400 -0.001 0.000 0.801 223 E CB -0.117 29.591 29.700 0.012 0.000 0.750 223 E HN 0.891 nan 8.360 nan 0.000 0.452 224 E N 0.536 120.727 120.200 -0.014 0.000 2.058 224 E HA -0.146 4.192 4.350 -0.020 0.000 0.194 224 E C 2.102 178.655 176.600 -0.078 0.000 0.997 224 E CA 1.220 57.607 56.400 -0.022 0.000 0.801 224 E CB 0.219 29.933 29.700 0.024 0.000 0.746 224 E HN 0.009 nan 8.360 nan 0.000 0.450 225 V N 1.240 121.095 119.914 -0.098 0.000 2.427 225 V HA -0.221 3.886 4.120 -0.020 0.000 0.248 225 V C 2.452 178.453 176.094 -0.155 0.000 1.051 225 V CA 1.843 64.048 62.300 -0.158 0.000 1.048 225 V CB -0.426 31.311 31.823 -0.143 0.000 0.666 225 V HN 0.220 nan 8.190 nan 0.000 0.456 226 K N -0.563 119.780 120.400 -0.096 0.000 2.155 226 K HA -0.151 4.156 4.320 -0.020 0.000 0.203 226 K C 2.280 178.833 176.600 -0.078 0.000 1.052 226 K CA 0.912 57.152 56.287 -0.078 0.000 0.948 226 K CB 0.036 32.511 32.500 -0.041 0.000 0.728 226 K HN 0.378 nan 8.250 nan 0.000 0.448 227 Q N 0.202 119.960 119.800 -0.069 0.000 2.172 227 Q HA -0.082 4.246 4.340 -0.020 0.000 0.200 227 Q C 2.173 178.126 176.000 -0.079 0.000 0.964 227 Q CA 0.836 56.609 55.803 -0.051 0.000 0.855 227 Q CB -0.227 28.493 28.738 -0.030 0.000 0.918 227 Q HN 0.145 nan 8.270 nan 0.000 0.444 228 V N 1.086 120.909 119.914 -0.151 0.000 2.270 228 V HA -0.243 3.865 4.120 -0.020 0.000 0.245 228 V C 2.367 178.243 176.094 -0.364 0.000 1.043 228 V CA 1.798 63.947 62.300 -0.252 0.000 1.014 228 V CB -0.422 31.168 31.823 -0.389 0.000 0.645 228 V HN 0.297 nan 8.190 nan 0.000 0.447 229 R N -0.984 119.282 120.500 -0.390 0.000 2.120 229 R HA -0.151 4.177 4.340 -0.020 0.000 0.234 229 R C 2.120 178.419 176.300 -0.002 0.000 1.123 229 R CA 1.715 57.660 56.100 -0.258 0.000 0.975 229 R CB -0.503 29.699 30.300 -0.164 0.000 0.866 229 R HN 0.481 nan 8.270 nan 0.000 0.446 230 C N 0.416 119.705 119.300 -0.018 0.000 2.634 230 C HA 0.107 4.555 4.460 -0.020 0.000 0.268 230 C C 1.230 176.248 174.990 0.047 0.000 1.322 230 C CA -0.474 58.558 59.018 0.024 0.000 1.737 230 C CB -0.585 27.158 27.740 0.004 0.000 1.976 230 C HN 0.423 nan 8.230 nan 0.000 0.547 231 S N 1.021 116.752 115.700 0.052 0.000 2.562 231 S HA 0.057 4.514 4.470 -0.020 0.000 0.281 231 S C 0.819 175.471 174.600 0.087 0.000 1.333 231 S CA -0.035 58.205 58.200 0.067 0.000 1.052 231 S CB 0.720 63.956 63.200 0.061 0.000 0.884 231 S HN 0.611 nan 8.310 nan 0.000 0.506 232 E N 2.212 122.458 120.200 0.076 0.000 2.085 232 E HA -0.267 4.071 4.350 -0.020 0.000 0.194 232 E C 2.162 178.780 176.600 0.031 0.000 0.994 232 E CA 1.347 57.795 56.400 0.082 0.000 0.801 232 E CB -0.112 29.664 29.700 0.128 0.000 0.743 232 E HN 0.826 nan 8.360 nan 0.000 0.453 233 R N -0.510 119.976 120.500 -0.023 0.000 2.080 233 R HA -0.236 4.091 4.340 -0.020 0.000 0.236 233 R C 2.394 178.494 176.300 -0.334 0.000 1.137 233 R CA 1.954 57.817 56.100 -0.396 0.000 0.943 233 R CB -0.790 29.342 30.300 -0.280 0.000 0.846 233 R HN 0.333 nan 8.270 nan 0.000 0.431 234 Y N 1.191 121.392 120.300 -0.165 0.000 2.128 234 Y HA -0.265 4.272 4.550 -0.021 0.000 0.284 234 Y C 2.106 177.945 175.900 -0.101 0.000 1.154 234 Y CA 2.211 60.292 58.100 -0.032 0.000 1.149 234 Y CB -0.218 38.284 38.460 0.069 0.000 0.976 234 Y HN 0.259 nan 8.280 nan 0.000 0.505 235 Q N -0.974 118.771 119.800 -0.092 0.000 2.170 235 Q HA -0.149 4.179 4.340 -0.020 0.000 0.203 235 Q C 2.040 177.853 176.000 -0.312 0.000 0.976 235 Q CA 2.062 57.762 55.803 -0.171 0.000 0.858 235 Q CB -0.087 28.640 28.738 -0.019 0.000 0.907 235 Q HN 0.478 nan 8.270 nan 0.000 0.433 236 T N 0.318 114.644 114.554 -0.380 0.000 2.852 236 T HA -0.025 4.312 4.350 -0.020 0.000 0.256 236 T C 1.754 176.011 174.700 -0.738 0.000 1.038 236 T CA 0.636 62.401 62.100 -0.559 0.000 1.141 236 T CB 0.012 68.632 68.868 -0.413 0.000 0.869 236 T HN 0.146 nan 8.240 nan 0.000 0.439 237 M N 1.344 120.476 119.600 -0.779 0.000 2.149 237 M HA -0.055 4.413 4.480 -0.020 0.000 0.261 237 M C 2.190 177.956 176.300 -0.890 0.000 1.064 237 M CA 1.470 56.211 55.300 -0.932 0.000 1.102 237 M CB -0.890 30.808 32.600 -1.503 0.000 1.369 237 M HN 0.211 nan 8.290 nan 0.000 0.408 238 K N 0.378 120.309 120.400 -0.782 0.000 2.001 238 K HA -0.184 4.123 4.320 -0.020 0.000 0.208 238 K C 2.016 178.526 176.600 -0.150 0.000 1.048 238 K CA 1.121 57.196 56.287 -0.353 0.000 0.932 238 K CB -0.268 32.017 32.500 -0.359 0.000 0.715 238 K HN 0.164 nan 8.250 nan 0.000 0.437 239 L N 0.773 121.892 121.223 -0.174 0.000 2.042 239 L HA -0.145 4.182 4.340 -0.020 0.000 0.210 239 L C 1.878 178.862 176.870 0.190 0.000 1.076 239 L CA 1.746 56.579 54.840 -0.012 0.000 0.749 239 L CB -0.516 41.480 42.059 -0.104 0.000 0.893 239 L HN 0.260 nan 8.230 nan 0.000 0.432 240 F N -0.315 119.620 119.950 -0.026 0.000 2.113 240 F HA -0.212 4.302 4.527 -0.021 0.000 0.297 240 F C 2.486 178.321 175.800 0.059 0.000 1.103 240 F CA 1.062 59.095 58.000 0.054 0.000 1.248 240 F CB -0.705 38.344 39.000 0.082 0.000 0.999 240 F HN 0.297 nan 8.300 nan 0.000 0.475 241 T N -1.468 113.190 114.554 0.174 0.000 3.007 241 T HA -0.207 4.130 4.350 -0.020 0.000 0.270 241 T C 1.346 176.142 174.700 0.161 0.000 1.107 241 T CA 0.925 63.103 62.100 0.129 0.000 1.118 241 T CB -0.538 68.390 68.868 0.099 0.000 0.889 241 T HN 0.486 nan 8.240 nan 0.000 0.506 242 Q N 0.856 120.770 119.800 0.190 0.000 2.444 242 Q HA 0.243 4.571 4.340 -0.020 0.000 0.206 242 Q C 0.170 176.337 176.000 0.279 0.000 0.948 242 Q CA -0.000 55.919 55.803 0.193 0.000 0.946 242 Q CB -0.268 28.570 28.738 0.166 0.000 1.027 242 Q HN 0.370 nan 8.270 nan 0.000 0.513 243 V N 2.761 122.877 119.914 0.336 0.000 2.455 243 V HA 0.041 4.149 4.120 -0.020 0.000 0.273 243 V C -0.003 176.279 176.094 0.313 0.000 1.045 243 V CA -0.646 61.884 62.300 0.384 0.000 0.976 243 V CB -0.033 31.982 31.823 0.320 0.000 0.993 243 V HN 0.241 nan 8.190 nan 0.000 0.475 244 F N 5.071 125.106 119.950 0.142 0.000 2.590 244 F HA 0.457 4.972 4.527 -0.019 0.000 0.389 244 F C 1.242 177.077 175.800 0.058 0.000 1.049 244 F CA 0.897 58.952 58.000 0.091 0.000 1.199 244 F CB 0.048 39.090 39.000 0.070 0.000 1.058 244 F HN 0.784 nan 8.300 nan 0.000 0.556 245 G N 3.578 112.200 108.800 -0.297 0.000 2.218 245 G HA2 -0.166 3.782 3.960 -0.020 0.000 0.216 245 G HA3 -0.166 3.782 3.960 -0.020 0.000 0.216 245 G C -0.497 174.312 174.900 -0.153 0.000 0.994 245 G CA -0.129 44.752 45.100 -0.364 0.000 0.637 245 G HN 0.794 nan 8.290 nan 0.000 0.505 246 V N 1.624 121.509 119.914 -0.048 0.000 2.370 246 V HA 0.752 4.860 4.120 -0.020 0.000 0.279 246 V C 1.045 177.114 176.094 -0.042 0.000 1.029 246 V CA 0.250 62.508 62.300 -0.070 0.000 0.870 246 V CB 1.080 32.917 31.823 0.024 0.000 0.984 246 V HN 0.705 nan 8.190 nan 0.000 0.451 247 G N 2.781 111.522 108.800 -0.098 0.000 2.971 247 G HA2 0.468 4.416 3.960 -0.020 0.000 0.235 247 G HA3 0.468 4.416 3.960 -0.020 0.000 0.235 247 G C 0.825 175.696 174.900 -0.047 0.000 1.351 247 G CA -0.285 44.791 45.100 -0.041 0.000 1.039 247 G HN 0.382 nan 8.290 nan 0.000 0.563 248 V N -0.199 119.714 119.914 -0.001 0.000 2.427 248 V HA -0.098 4.010 4.120 -0.020 0.000 0.248 248 V C 2.880 178.946 176.094 -0.046 0.000 1.051 248 V CA 2.028 64.338 62.300 0.016 0.000 1.048 248 V CB -0.469 31.406 31.823 0.086 0.000 0.666 248 V HN 0.520 nan 8.190 nan 0.000 0.456 249 K N 0.412 120.766 120.400 -0.076 0.000 2.002 249 K HA -0.115 4.193 4.320 -0.020 0.000 0.209 249 K C 2.267 178.741 176.600 -0.210 0.000 1.048 249 K CA 2.029 58.252 56.287 -0.107 0.000 0.930 249 K CB -0.990 31.450 32.500 -0.099 0.000 0.714 249 K HN 0.516 nan 8.250 nan 0.000 0.438 250 T N 0.611 114.963 114.554 -0.337 0.000 2.684 250 T HA -0.182 4.156 4.350 -0.020 0.000 0.267 250 T C 1.901 176.150 174.700 -0.751 0.000 1.036 250 T CA 1.472 63.157 62.100 -0.691 0.000 1.148 250 T CB -0.546 67.812 68.868 -0.851 0.000 0.863 250 T HN 0.309 nan 8.240 nan 0.000 0.436 251 A N 2.058 124.654 122.820 -0.372 0.000 1.883 251 A HA -0.227 4.081 4.320 -0.020 0.000 0.217 251 A C 2.203 179.867 177.584 0.134 0.000 1.186 251 A CA 2.269 54.306 52.037 0.000 0.000 0.624 251 A CB -1.031 17.996 19.000 0.045 0.000 0.822 251 A HN 0.541 nan 8.150 nan 0.000 0.444 252 N N -0.596 118.113 118.700 0.014 0.000 2.084 252 N HA -0.165 4.562 4.740 -0.020 0.000 0.190 252 N C 1.871 177.463 175.510 0.137 0.000 1.030 252 N CA 1.789 54.889 53.050 0.084 0.000 0.849 252 N CB -0.271 38.233 38.487 0.028 0.000 1.012 252 N HN 0.504 nan 8.380 nan 0.000 0.423 253 R N -0.826 119.681 120.500 0.011 0.000 2.096 253 R HA -0.160 4.167 4.340 -0.020 0.000 0.240 253 R C 1.835 178.260 176.300 0.208 0.000 1.139 253 R CA 1.758 57.880 56.100 0.037 0.000 0.952 253 R CB -0.486 29.756 30.300 -0.098 0.000 0.854 253 R HN 0.407 nan 8.270 nan 0.000 0.436 254 W N -0.290 121.058 121.300 0.080 0.000 2.402 254 W HA -0.129 4.521 4.660 -0.016 0.000 0.286 254 W C 2.064 178.705 176.519 0.203 0.000 1.221 254 W CA 0.073 57.465 57.345 0.077 0.000 1.257 254 W CB -1.073 28.352 29.460 -0.059 0.000 1.120 254 W HN 0.134 nan 8.180 nan 0.000 0.551 255 Y N 1.678 122.211 120.300 0.388 0.000 2.109 255 Y HA -0.253 4.285 4.550 -0.021 0.000 0.285 255 Y C 2.540 178.528 175.900 0.147 0.000 1.131 255 Y CA 2.122 60.370 58.100 0.246 0.000 1.121 255 Y CB -0.721 37.816 38.460 0.127 0.000 0.987 255 Y HN -0.181 nan 8.280 nan 0.000 0.495 256 Q N 0.505 120.423 119.800 0.197 0.000 2.248 256 Q HA -0.227 4.101 4.340 -0.020 0.000 0.208 256 Q C 1.673 177.684 176.000 0.018 0.000 0.984 256 Q CA 1.821 57.673 55.803 0.081 0.000 0.875 256 Q CB -0.378 28.430 28.738 0.116 0.000 0.910 256 Q HN 0.697 nan 8.270 nan 0.000 0.433 257 E N -0.915 119.320 120.200 0.059 0.000 2.502 257 E HA 0.089 4.426 4.350 -0.020 0.000 0.194 257 E C 0.817 177.404 176.600 -0.022 0.000 1.062 257 E CA 0.341 56.763 56.400 0.037 0.000 0.867 257 E CB 0.211 29.966 29.700 0.091 0.000 0.888 257 E HN 0.508 nan 8.360 nan 0.000 0.510 258 G N 1.146 109.892 108.800 -0.090 0.000 2.175 258 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.244 258 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.244 258 G C 0.182 175.030 174.900 -0.086 0.000 0.982 258 G CA -0.232 44.787 45.100 -0.135 0.000 0.641 258 G HN 0.151 nan 8.290 nan 0.000 0.527 259 L N 0.174 121.398 121.223 0.001 0.000 2.380 259 L HA 0.521 4.848 4.340 -0.020 0.000 0.273 259 L C 1.559 178.556 176.870 0.212 0.000 1.138 259 L CA -0.462 54.426 54.840 0.080 0.000 0.832 259 L CB 0.775 42.862 42.059 0.046 0.000 1.124 259 L HN 0.036 nan 8.230 nan 0.000 0.454 260 R N 0.505 121.106 120.500 0.168 0.000 2.544 260 R HA 0.175 4.503 4.340 -0.020 0.000 0.303 260 R C 0.046 176.407 176.300 0.102 0.000 0.939 260 R CA 0.179 56.334 56.100 0.092 0.000 1.102 260 R CB 0.973 31.269 30.300 -0.006 0.000 1.440 260 R HN 0.788 nan 8.270 nan 0.000 0.532 261 T N -3.400 111.269 114.554 0.192 0.000 2.883 261 T HA 0.448 4.786 4.350 -0.020 0.000 0.296 261 T C 1.240 176.013 174.700 0.122 0.000 1.117 261 T CA -0.792 61.385 62.100 0.129 0.000 1.006 261 T CB 1.682 70.559 68.868 0.015 0.000 1.191 261 T HN -0.146 nan 8.240 nan 0.000 0.508 262 L N 0.315 121.551 121.223 0.022 0.000 2.046 262 L HA -0.036 4.292 4.340 -0.020 0.000 0.208 262 L C 2.352 179.128 176.870 -0.157 0.000 1.077 262 L CA 1.423 56.194 54.840 -0.116 0.000 0.747 262 L CB -0.509 41.393 42.059 -0.261 0.000 0.896 262 L HN 0.735 nan 8.230 nan 0.000 0.432 263 D N 0.148 120.478 120.400 -0.117 0.000 2.221 263 D HA -0.192 4.435 4.640 -0.020 0.000 0.204 263 D C 2.043 178.264 176.300 -0.131 0.000 0.982 263 D CA 1.136 55.069 54.000 -0.112 0.000 0.857 263 D CB 0.033 40.787 40.800 -0.078 0.000 0.934 263 D HN 0.444 nan 8.370 nan 0.000 0.475 264 E N -0.071 120.050 120.200 -0.132 0.000 2.150 264 E HA -0.059 4.279 4.350 -0.020 0.000 0.193 264 E C 2.261 178.697 176.600 -0.274 0.000 0.985 264 E CA 0.277 56.581 56.400 -0.160 0.000 0.814 264 E CB 0.095 29.724 29.700 -0.118 0.000 0.752 264 E HN 0.298 nan 8.360 nan 0.000 0.466 265 L N 0.269 121.271 121.223 -0.369 0.000 2.156 265 L HA -0.071 4.256 4.340 -0.020 0.000 0.208 265 L C 2.370 179.008 176.870 -0.387 0.000 1.095 265 L CA 0.752 55.247 54.840 -0.575 0.000 0.770 265 L CB -0.228 41.368 42.059 -0.771 0.000 0.914 265 L HN 0.025 nan 8.230 nan 0.000 0.439 266 R N 0.217 120.563 120.500 -0.257 0.000 2.148 266 R HA -0.108 4.220 4.340 -0.020 0.000 0.223 266 R C 1.902 178.113 176.300 -0.148 0.000 1.088 266 R CA 0.821 56.815 56.100 -0.176 0.000 0.985 266 R CB -0.117 30.104 30.300 -0.132 0.000 0.880 266 R HN 0.469 nan 8.270 nan 0.000 0.451 267 E N 0.732 120.839 120.200 -0.155 0.000 2.268 267 E HA -0.147 4.190 4.350 -0.020 0.000 0.195 267 E C 0.319 176.846 176.600 -0.121 0.000 0.995 267 E CA 0.717 57.044 56.400 -0.121 0.000 0.836 267 E CB 0.143 29.774 29.700 -0.115 0.000 0.763 267 E HN 0.389 nan 8.360 nan 0.000 0.491 268 Q N 0.911 120.614 119.800 -0.161 0.000 2.916 268 Q HA 0.102 4.430 4.340 -0.020 0.000 0.314 268 Q C -1.820 174.110 176.000 -0.116 0.000 1.194 268 Q CA -1.379 54.340 55.803 -0.139 0.000 1.079 268 Q CB 0.867 29.496 28.738 -0.182 0.000 1.322 268 Q HN 0.143 nan 8.270 nan 0.000 0.500 269 P HA -0.205 nan 4.420 nan 0.000 0.216 269 P C 0.766 178.045 177.300 -0.034 0.000 1.153 269 P CA 1.251 64.316 63.100 -0.060 0.000 0.844 269 P CB 0.260 31.930 31.700 -0.050 0.000 0.787 270 Q N 0.863 120.647 119.800 -0.028 0.000 2.516 270 Q HA 0.091 4.418 4.340 -0.020 0.000 0.245 270 Q C 1.613 177.612 176.000 -0.002 0.000 0.958 270 Q CA 0.401 56.197 55.803 -0.012 0.000 0.959 270 Q CB -1.408 27.323 28.738 -0.012 0.000 1.403 270 Q HN 0.374 nan 8.270 nan 0.000 0.405 271 R N -1.178 119.326 120.500 0.007 0.000 2.709 271 R HA 0.229 4.557 4.340 -0.020 0.000 0.200 271 R C -0.362 175.981 176.300 0.072 0.000 0.974 271 R CA -0.075 56.049 56.100 0.041 0.000 1.416 271 R CB 0.510 30.837 30.300 0.045 0.000 1.709 271 R HN 0.498 nan 8.270 nan 0.000 0.546 272 L N 3.465 124.721 121.223 0.055 0.000 2.367 272 L HA 0.227 4.555 4.340 -0.020 0.000 0.275 272 L C 0.613 177.502 176.870 0.033 0.000 1.129 272 L CA -0.305 54.578 54.840 0.072 0.000 0.839 272 L CB 1.284 43.365 42.059 0.037 0.000 1.133 272 L HN 0.209 nan 8.230 nan 0.000 0.453 273 T N -0.811 113.756 114.554 0.021 0.000 2.856 273 T HA 0.017 4.355 4.350 -0.020 0.000 0.306 273 T C 1.001 175.693 174.700 -0.014 0.000 1.062 273 T CA -0.691 61.403 62.100 -0.010 0.000 1.083 273 T CB 1.001 69.843 68.868 -0.043 0.000 0.984 273 T HN 0.515 nan 8.240 nan 0.000 0.542 274 Q N 0.610 120.410 119.800 0.001 0.000 2.135 274 Q HA -0.184 4.144 4.340 -0.020 0.000 0.204 274 Q C 2.313 178.302 176.000 -0.019 0.000 0.981 274 Q CA 1.811 57.633 55.803 0.031 0.000 0.856 274 Q CB -0.558 28.232 28.738 0.088 0.000 0.902 274 Q HN 0.970 nan 8.270 nan 0.000 0.425 275 Q N 0.477 120.219 119.800 -0.097 0.000 2.096 275 Q HA -0.208 4.120 4.340 -0.020 0.000 0.204 275 Q C 1.941 177.746 176.000 -0.326 0.000 0.982 275 Q CA 1.669 57.258 55.803 -0.357 0.000 0.850 275 Q CB 0.121 28.614 28.738 -0.408 0.000 0.901 275 Q HN 0.460 nan 8.270 nan 0.000 0.422 276 Q N -0.303 119.399 119.800 -0.164 0.000 2.123 276 Q HA -0.097 4.230 4.340 -0.020 0.000 0.199 276 Q C 1.938 177.934 176.000 -0.007 0.000 0.966 276 Q CA 1.096 56.868 55.803 -0.052 0.000 0.845 276 Q CB 0.109 28.865 28.738 0.030 0.000 0.907 276 Q HN 0.263 nan 8.270 nan 0.000 0.439 277 K N 0.545 120.933 120.400 -0.020 0.000 2.147 277 K HA -0.117 4.191 4.320 -0.020 0.000 0.205 277 K C 2.075 178.655 176.600 -0.033 0.000 1.049 277 K CA 1.153 57.426 56.287 -0.022 0.000 0.936 277 K CB -0.131 32.361 32.500 -0.013 0.000 0.722 277 K HN 0.144 nan 8.250 nan 0.000 0.446 278 A N 1.316 124.130 122.820 -0.010 0.000 1.872 278 A HA -0.041 4.267 4.320 -0.020 0.000 0.214 278 A C 2.477 180.162 177.584 0.168 0.000 1.187 278 A CA 1.699 53.772 52.037 0.060 0.000 0.614 278 A CB -1.168 17.848 19.000 0.026 0.000 0.826 278 A HN 0.390 nan 8.150 nan 0.000 0.442 279 G N -0.081 108.843 108.800 0.207 0.000 2.440 279 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.218 279 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.218 279 G C 1.544 176.609 174.900 0.274 0.000 1.154 279 G CA 1.181 46.472 45.100 0.318 0.000 0.767 279 G HN 0.429 nan 8.290 nan 0.000 0.552 280 L N -0.410 120.901 121.223 0.147 0.000 2.131 280 L HA 0.003 4.331 4.340 -0.020 0.000 0.206 280 L C 2.907 179.807 176.870 0.051 0.000 1.087 280 L CA 1.177 56.077 54.840 0.100 0.000 0.767 280 L CB -0.406 41.649 42.059 -0.008 0.000 0.917 280 L HN 0.301 nan 8.230 nan 0.000 0.441 281 Q N -0.040 119.710 119.800 -0.084 0.000 2.167 281 Q HA -0.187 4.140 4.340 -0.020 0.000 0.202 281 Q C 0.698 176.536 176.000 -0.269 0.000 0.970 281 Q CA 1.615 57.250 55.803 -0.280 0.000 0.855 281 Q CB 0.171 28.558 28.738 -0.585 0.000 0.911 281 Q HN 0.525 nan 8.270 nan 0.000 0.438 282 Y N -1.464 118.939 120.300 0.171 0.000 2.720 282 Y HA 0.116 4.653 4.550 -0.021 0.000 0.268 282 Y C 0.609 176.582 175.900 0.121 0.000 1.142 282 Y CA -0.908 57.283 58.100 0.151 0.000 1.193 282 Y CB -0.407 38.149 38.460 0.160 0.000 1.176 282 Y HN 0.169 nan 8.280 nan 0.000 0.542 283 Y N 1.267 121.654 120.300 0.146 0.000 2.102 283 Y HA -0.368 4.169 4.550 -0.021 0.000 0.280 283 Y C 2.378 178.334 175.900 0.093 0.000 1.178 283 Y CA 2.100 60.269 58.100 0.115 0.000 1.146 283 Y CB 0.101 38.606 38.460 0.075 0.000 0.968 283 Y HN 0.124 nan 8.280 nan 0.000 0.504 284 Q N 0.261 120.138 119.800 0.128 0.000 2.050 284 Q HA -0.190 4.138 4.340 -0.020 0.000 0.202 284 Q C 1.858 177.818 176.000 -0.067 0.000 0.980 284 Q CA 2.015 57.835 55.803 0.028 0.000 0.840 284 Q CB -0.513 28.271 28.738 0.077 0.000 0.898 284 Q HN 0.575 nan 8.270 nan 0.000 0.424 285 D N -0.030 120.353 120.400 -0.028 0.000 2.117 285 D HA -0.079 4.549 4.640 -0.020 0.000 0.198 285 D C 1.941 178.202 176.300 -0.065 0.000 0.982 285 D CA 0.668 54.636 54.000 -0.052 0.000 0.828 285 D CB -0.165 40.611 40.800 -0.040 0.000 0.967 285 D HN 0.199 nan 8.370 nan 0.000 0.464 286 L N 0.242 121.425 121.223 -0.067 0.000 2.362 286 L HA -0.044 4.284 4.340 -0.020 0.000 0.219 286 L C 1.889 178.675 176.870 -0.141 0.000 1.134 286 L CA 0.599 55.386 54.840 -0.088 0.000 0.807 286 L CB -0.098 41.930 42.059 -0.052 0.000 0.927 286 L HN -0.080 nan 8.230 nan 0.000 0.447 287 S N -1.711 113.842 115.700 -0.245 0.000 2.503 287 S HA 0.013 4.471 4.470 -0.020 0.000 0.217 287 S C 0.917 175.453 174.600 -0.108 0.000 0.999 287 S CA 0.119 58.174 58.200 -0.241 0.000 0.914 287 S CB 0.107 63.057 63.200 -0.417 0.000 0.782 287 S HN 0.309 nan 8.310 nan 0.000 0.520 288 T N 4.823 119.327 114.554 -0.083 0.000 2.752 288 T HA 0.258 4.596 4.350 -0.020 0.000 0.295 288 T C -2.514 172.176 174.700 -0.017 0.000 0.923 288 T CA -1.051 61.025 62.100 -0.042 0.000 1.112 288 T CB 0.682 69.524 68.868 -0.042 0.000 0.884 288 T HN 0.039 nan 8.240 nan 0.000 0.525 289 P HA 0.052 nan 4.420 nan 0.000 0.264 289 P C -0.457 176.872 177.300 0.048 0.000 1.179 289 P CA -0.208 62.909 63.100 0.028 0.000 0.763 289 P CB 0.360 32.076 31.700 0.027 0.000 0.806 290 V N 4.829 124.796 119.914 0.089 0.000 2.649 290 V HA 0.228 4.336 4.120 -0.020 0.000 0.292 290 V C 0.938 177.159 176.094 0.211 0.000 1.055 290 V CA -0.106 62.271 62.300 0.128 0.000 1.023 290 V CB 0.650 32.573 31.823 0.167 0.000 0.992 290 V HN 0.479 nan 8.190 nan 0.000 0.480 291 R N 3.018 123.582 120.500 0.105 0.000 2.643 291 R HA 0.488 4.816 4.340 -0.020 0.000 0.272 291 R C 1.128 177.376 176.300 -0.088 0.000 0.995 291 R CA -0.844 55.305 56.100 0.082 0.000 1.032 291 R CB 1.272 31.588 30.300 0.027 0.000 1.126 291 R HN 0.509 nan 8.270 nan 0.000 0.505 292 R N 0.865 121.300 120.500 -0.109 0.000 2.139 292 R HA -0.209 4.119 4.340 -0.020 0.000 0.243 292 R C 1.876 178.011 176.300 -0.276 0.000 1.145 292 R CA 1.918 57.791 56.100 -0.379 0.000 0.976 292 R CB -0.409 29.804 30.300 -0.145 0.000 0.866 292 R HN 0.699 nan 8.270 nan 0.000 0.449 293 A N 1.297 124.037 122.820 -0.133 0.000 1.969 293 A HA -0.158 4.150 4.320 -0.020 0.000 0.218 293 A C 1.519 179.050 177.584 -0.089 0.000 1.169 293 A CA 1.469 53.453 52.037 -0.088 0.000 0.635 293 A CB -0.171 18.802 19.000 -0.045 0.000 0.810 293 A HN 0.178 nan 8.150 nan 0.000 0.445 294 D N 0.207 120.548 120.400 -0.099 0.000 2.149 294 D HA -0.020 4.608 4.640 -0.020 0.000 0.201 294 D C 2.233 178.475 176.300 -0.096 0.000 0.972 294 D CA 1.348 55.307 54.000 -0.069 0.000 0.835 294 D CB -0.344 40.429 40.800 -0.044 0.000 0.966 294 D HN 0.426 nan 8.370 nan 0.000 0.476 295 A N 1.531 124.207 122.820 -0.240 0.000 1.902 295 A HA -0.186 4.122 4.320 -0.020 0.000 0.217 295 A C 2.085 179.643 177.584 -0.043 0.000 1.181 295 A CA 1.193 53.071 52.037 -0.264 0.000 0.623 295 A CB -0.270 18.271 19.000 -0.765 0.000 0.818 295 A HN 0.059 nan 8.150 nan 0.000 0.443 296 E N -0.021 120.121 120.200 -0.096 0.000 2.023 296 E HA -0.198 4.140 4.350 -0.020 0.000 0.196 296 E C 2.454 179.051 176.600 -0.005 0.000 1.003 296 E CA 1.307 57.686 56.400 -0.035 0.000 0.809 296 E CB -0.682 28.984 29.700 -0.056 0.000 0.755 296 E HN 0.550 nan 8.360 nan 0.000 0.449 297 A N 1.506 124.318 122.820 -0.013 0.000 1.892 297 A HA -0.200 4.108 4.320 -0.020 0.000 0.218 297 A C 2.413 180.003 177.584 0.010 0.000 1.188 297 A CA 1.508 53.542 52.037 -0.005 0.000 0.631 297 A CB -0.883 18.116 19.000 -0.002 0.000 0.822 297 A HN 0.185 nan 8.150 nan 0.000 0.447 298 L N -1.173 120.087 121.223 0.061 0.000 2.141 298 L HA -0.217 4.111 4.340 -0.020 0.000 0.209 298 L C 2.848 179.714 176.870 -0.007 0.000 1.094 298 L CA 1.681 56.587 54.840 0.110 0.000 0.763 298 L CB -0.423 41.793 42.059 0.262 0.000 0.908 298 L HN 0.619 nan 8.230 nan 0.000 0.437 299 Q N -0.576 119.226 119.800 0.002 0.000 2.224 299 Q HA -0.201 4.127 4.340 -0.020 0.000 0.203 299 Q C 2.199 178.048 176.000 -0.251 0.000 0.970 299 Q CA 1.028 56.623 55.803 -0.347 0.000 0.865 299 Q CB 0.226 28.907 28.738 -0.095 0.000 0.922 299 Q HN 0.459 nan 8.270 nan 0.000 0.445 300 Q N 0.129 119.856 119.800 -0.122 0.000 2.083 300 Q HA -0.092 4.236 4.340 -0.020 0.000 0.198 300 Q C 2.206 178.145 176.000 -0.101 0.000 0.969 300 Q CA 1.025 56.770 55.803 -0.095 0.000 0.838 300 Q CB -0.164 28.542 28.738 -0.054 0.000 0.900 300 Q HN 0.454 nan 8.270 nan 0.000 0.436 301 L N 0.133 121.303 121.223 -0.089 0.000 2.093 301 L HA -0.143 4.185 4.340 -0.020 0.000 0.208 301 L C 2.279 179.084 176.870 -0.109 0.000 1.085 301 L CA 0.515 55.311 54.840 -0.074 0.000 0.755 301 L CB -0.446 41.590 42.059 -0.038 0.000 0.904 301 L HN 0.165 nan 8.230 nan 0.000 0.435 302 I N 0.316 120.774 120.570 -0.187 0.000 2.133 302 I HA -0.234 3.924 4.170 -0.020 0.000 0.238 302 I C 2.503 178.499 176.117 -0.201 0.000 1.074 302 I CA 1.523 62.683 61.300 -0.233 0.000 1.342 302 I CB -1.149 36.566 38.000 -0.474 0.000 1.053 302 I HN 0.315 nan 8.210 nan 0.000 0.404 303 E N 1.054 121.115 120.200 -0.231 0.000 2.097 303 E HA -0.239 4.099 4.350 -0.020 0.000 0.196 303 E C 2.286 178.822 176.600 -0.105 0.000 1.000 303 E CA 1.581 57.885 56.400 -0.160 0.000 0.804 303 E CB -0.210 29.400 29.700 -0.150 0.000 0.740 303 E HN 0.515 nan 8.360 nan 0.000 0.454 304 A N 1.609 124.373 122.820 -0.094 0.000 1.883 304 A HA -0.172 4.136 4.320 -0.020 0.000 0.217 304 A C 2.431 179.980 177.584 -0.059 0.000 1.186 304 A CA 1.885 53.883 52.037 -0.066 0.000 0.624 304 A CB -0.793 18.174 19.000 -0.056 0.000 0.822 304 A HN 0.311 nan 8.150 nan 0.000 0.444 305 A N -0.546 122.234 122.820 -0.065 0.000 1.851 305 A HA -0.081 4.227 4.320 -0.020 0.000 0.216 305 A C 2.225 179.777 177.584 -0.053 0.000 1.195 305 A CA 2.016 54.021 52.037 -0.054 0.000 0.622 305 A CB -1.214 17.754 19.000 -0.053 0.000 0.831 305 A HN 0.497 nan 8.150 nan 0.000 0.444 306 V N -0.080 119.795 119.914 -0.064 0.000 2.380 306 V HA -0.281 3.827 4.120 -0.020 0.000 0.251 306 V C 2.629 178.698 176.094 -0.041 0.000 1.063 306 V CA 2.396 64.664 62.300 -0.053 0.000 1.055 306 V CB -0.835 30.951 31.823 -0.062 0.000 0.657 306 V HN 0.629 nan 8.190 nan 0.000 0.455 307 R N -0.252 120.222 120.500 -0.044 0.000 2.189 307 R HA -0.125 4.203 4.340 -0.020 0.000 0.223 307 R C 2.178 178.460 176.300 -0.030 0.000 1.092 307 R CA 0.877 56.957 56.100 -0.034 0.000 0.989 307 R CB -0.025 30.252 30.300 -0.039 0.000 0.876 307 R HN 0.527 nan 8.270 nan 0.000 0.457 308 Q N -1.147 118.632 119.800 -0.034 0.000 2.435 308 Q HA -0.010 4.318 4.340 -0.020 0.000 0.207 308 Q C 0.831 176.811 176.000 -0.033 0.000 0.956 308 Q CA 1.106 56.890 55.803 -0.031 0.000 0.917 308 Q CB 0.821 29.539 28.738 -0.032 0.000 0.997 308 Q HN 0.291 nan 8.270 nan 0.000 0.497 309 T N -0.444 114.089 114.554 -0.035 0.000 3.232 309 T HA 0.141 4.479 4.350 -0.020 0.000 0.259 309 T C -0.247 174.430 174.700 -0.038 0.000 0.987 309 T CA -0.225 61.851 62.100 -0.040 0.000 1.096 309 T CB 0.359 69.197 68.868 -0.050 0.000 1.131 309 T HN 0.006 nan 8.240 nan 0.000 0.445 310 L N 3.895 125.102 121.223 -0.027 0.000 2.337 310 L HA 0.532 4.860 4.340 -0.020 0.000 0.269 310 L C -2.998 173.897 176.870 0.041 0.000 1.018 310 L CA -2.785 52.048 54.840 -0.011 0.000 0.876 310 L CB 0.770 42.823 42.059 -0.010 0.000 1.236 310 L HN -0.127 nan 8.230 nan 0.000 0.436 311 P HA 0.386 nan 4.420 nan 0.000 0.271 311 P C 0.604 177.979 177.300 0.126 0.000 1.216 311 P CA 0.512 63.642 63.100 0.049 0.000 0.776 311 P CB 0.873 32.590 31.700 0.028 0.000 0.881 312 G N 1.094 109.918 108.800 0.041 0.000 2.143 312 G HA2 -0.134 3.814 3.960 -0.020 0.000 0.249 312 G HA3 -0.134 3.814 3.960 -0.020 0.000 0.249 312 G C 0.388 175.174 174.900 -0.190 0.000 0.981 312 G CA -0.016 45.051 45.100 -0.055 0.000 0.665 312 G HN 0.837 nan 8.290 nan 0.000 0.528 313 A N 0.080 122.898 122.820 -0.003 0.000 2.322 313 A HA 0.837 5.145 4.320 -0.020 0.000 0.269 313 A C 0.716 178.244 177.584 -0.093 0.000 1.094 313 A CA 0.881 52.915 52.037 -0.006 0.000 0.807 313 A CB 0.635 19.685 19.000 0.083 0.000 1.047 313 A HN 1.771 nan 8.150 nan 0.000 0.487 314 T N -0.860 113.623 114.554 -0.118 0.000 2.807 314 T HA 0.589 4.927 4.350 -0.020 0.000 0.279 314 T C -0.718 173.946 174.700 -0.060 0.000 0.993 314 T CA -0.629 61.404 62.100 -0.111 0.000 0.970 314 T CB 1.077 69.846 68.868 -0.166 0.000 0.950 314 T HN 0.510 nan 8.240 nan 0.000 0.441 315 V N 3.949 123.831 119.914 -0.053 0.000 2.347 315 V HA 0.505 4.613 4.120 -0.020 0.000 0.280 315 V C 0.242 176.363 176.094 0.045 0.000 1.021 315 V CA -0.547 61.728 62.300 -0.042 0.000 0.847 315 V CB 1.405 33.118 31.823 -0.184 0.000 0.990 315 V HN 1.134 nan 8.190 nan 0.000 0.444 316 T N 6.020 120.672 114.554 0.164 0.000 2.797 316 T HA 0.489 4.827 4.350 -0.020 0.000 0.279 316 T C -0.462 174.421 174.700 0.305 0.000 0.991 316 T CA -0.373 61.862 62.100 0.226 0.000 0.979 316 T CB 1.503 70.551 68.868 0.300 0.000 0.943 316 T HN 0.437 nan 8.240 nan 0.000 0.444 317 L N 5.089 126.487 121.223 0.291 0.000 2.361 317 L HA 0.458 4.785 4.340 -0.020 0.000 0.278 317 L C 0.777 177.726 176.870 0.132 0.000 1.113 317 L CA 0.484 55.464 54.840 0.233 0.000 0.849 317 L CB -0.047 42.128 42.059 0.194 0.000 1.155 317 L HN 0.895 nan 8.230 nan 0.000 0.452 318 T N 1.842 116.440 114.554 0.073 0.000 2.769 318 T HA 0.915 5.253 4.350 -0.020 0.000 0.258 318 T C 0.630 175.387 174.700 0.096 0.000 1.008 318 T CA -0.323 61.836 62.100 0.099 0.000 1.021 318 T CB 0.283 69.233 68.868 0.136 0.000 1.788 318 T HN 1.333 nan 8.240 nan 0.000 0.577 319 G N -0.450 108.419 108.800 0.115 0.000 2.697 319 G HA2 0.040 3.987 3.960 -0.020 0.000 0.240 319 G HA3 0.040 3.987 3.960 -0.020 0.000 0.240 319 G C 1.000 175.889 174.900 -0.018 0.000 1.346 319 G CA 0.158 45.294 45.100 0.060 0.000 0.887 319 G HN 1.591 nan 8.290 nan 0.000 0.569 320 G N -0.976 107.748 108.800 -0.128 0.000 2.469 320 G HA2 -0.059 3.889 3.960 -0.020 0.000 0.220 320 G HA3 -0.059 3.889 3.960 -0.020 0.000 0.220 320 G C 1.679 176.436 174.900 -0.237 0.000 1.136 320 G CA 1.837 46.802 45.100 -0.225 0.000 0.759 320 G HN 0.597 nan 8.290 nan 0.000 0.562 321 F N 0.329 120.261 119.950 -0.030 0.000 2.134 321 F HA -0.018 4.497 4.527 -0.020 0.000 0.299 321 F C 2.776 178.566 175.800 -0.018 0.000 1.097 321 F CA 1.397 59.380 58.000 -0.028 0.000 1.264 321 F CB -0.128 38.847 39.000 -0.041 0.000 1.001 321 F HN 0.046 nan 8.300 nan 0.000 0.479 322 R N 0.833 121.422 120.500 0.148 0.000 2.152 322 R HA -0.074 4.254 4.340 -0.020 0.000 0.232 322 R C 1.868 178.186 176.300 0.030 0.000 1.117 322 R CA 1.022 57.175 56.100 0.088 0.000 0.981 322 R CB -0.106 30.239 30.300 0.075 0.000 0.870 322 R HN 0.179 nan 8.270 nan 0.000 0.451 323 R N -0.987 119.507 120.500 -0.009 0.000 2.313 323 R HA 0.087 4.415 4.340 -0.020 0.000 0.199 323 R C 0.828 177.106 176.300 -0.037 0.000 0.958 323 R CA 0.675 56.742 56.100 -0.054 0.000 1.047 323 R CB 0.551 30.796 30.300 -0.092 0.000 0.955 323 R HN 0.526 nan 8.270 nan 0.000 0.481 324 G N 1.340 110.144 108.800 0.006 0.000 2.176 324 G HA2 -0.276 3.671 3.960 -0.020 0.000 0.232 324 G HA3 -0.276 3.671 3.960 -0.020 0.000 0.232 324 G C 0.008 174.922 174.900 0.024 0.000 0.986 324 G CA -0.317 44.797 45.100 0.022 0.000 0.643 324 G HN 0.240 nan 8.290 nan 0.000 0.522 325 K N -0.238 120.145 120.400 -0.029 0.000 2.336 325 K HA 0.454 4.762 4.320 -0.020 0.000 0.262 325 K C 1.345 177.971 176.600 0.043 0.000 0.992 325 K CA 0.010 56.256 56.287 -0.068 0.000 0.927 325 K CB 0.608 32.974 32.500 -0.224 0.000 0.956 325 K HN 0.162 nan 8.250 nan 0.000 0.495 326 L N 0.686 121.937 121.223 0.048 0.000 2.554 326 L HA -0.008 4.320 4.340 -0.020 0.000 0.225 326 L C 0.698 177.712 176.870 0.240 0.000 1.104 326 L CA 0.283 55.217 54.840 0.157 0.000 0.866 326 L CB 0.032 42.140 42.059 0.081 0.000 1.047 326 L HN 0.651 nan 8.230 nan 0.000 0.468 327 Q N -1.129 118.694 119.800 0.039 0.000 2.501 327 Q HA 0.751 5.079 4.340 -0.020 0.000 0.288 327 Q C -0.822 174.993 176.000 -0.308 0.000 1.051 327 Q CA -0.909 54.907 55.803 0.022 0.000 0.788 327 Q CB 2.439 31.193 28.738 0.026 0.000 1.469 327 Q HN -0.091 nan 8.270 nan 0.000 0.416 328 G N -0.342 108.367 108.800 -0.152 0.000 2.649 328 G HA2 0.301 4.249 3.960 -0.020 0.000 0.290 328 G HA3 0.301 4.249 3.960 -0.020 0.000 0.290 328 G C -0.550 174.357 174.900 0.012 0.000 1.426 328 G CA -0.229 44.750 45.100 -0.201 0.000 0.794 328 G HN 0.858 nan 8.290 nan 0.000 0.483 329 H N -0.936 118.093 119.070 -0.068 0.000 2.553 329 H HA 0.221 4.764 4.556 -0.021 0.000 0.265 329 H C -0.254 175.054 175.328 -0.034 0.000 0.964 329 H CA 1.208 57.230 56.048 -0.042 0.000 1.156 329 H CB 0.583 30.320 29.762 -0.041 0.000 1.411 329 H HN 0.569 nan 8.280 nan 0.000 0.558 330 D N -0.299 119.824 120.400 -0.462 0.000 2.779 330 D HA 0.347 4.975 4.640 -0.020 0.000 0.331 330 D C -1.357 174.849 176.300 -0.156 0.000 1.331 330 D CA -0.835 52.927 54.000 -0.397 0.000 0.866 330 D CB 1.594 41.996 40.800 -0.663 0.000 1.409 330 D HN -0.053 nan 8.370 nan 0.000 0.486 331 V N 0.290 120.098 119.914 -0.178 0.000 2.531 331 V HA 0.479 4.587 4.120 -0.020 0.000 0.301 331 V C -1.077 174.774 176.094 -0.405 0.000 1.034 331 V CA -0.772 61.386 62.300 -0.237 0.000 0.865 331 V CB 1.660 33.281 31.823 -0.336 0.000 0.995 331 V HN 0.512 nan 8.190 nan 0.000 0.424 332 D N 4.270 124.421 120.400 -0.415 0.000 2.308 332 D HA 0.559 5.187 4.640 -0.020 0.000 0.242 332 D C -1.006 174.981 176.300 -0.521 0.000 1.059 332 D CA 0.052 53.840 54.000 -0.354 0.000 0.830 332 D CB 2.271 43.062 40.800 -0.015 0.000 1.161 332 D HN 0.324 nan 8.370 nan 0.000 0.494 333 F N 1.246 121.098 119.950 -0.163 0.000 2.540 333 F HA 0.363 4.878 4.527 -0.020 0.000 0.317 333 F C -0.298 175.373 175.800 -0.214 0.000 1.104 333 F CA -1.240 56.680 58.000 -0.133 0.000 0.913 333 F CB 2.100 41.039 39.000 -0.102 0.000 1.170 333 F HN 0.069 nan 8.300 nan 0.000 0.450 334 L N 5.241 126.526 121.223 0.104 0.000 2.325 334 L HA 0.643 4.971 4.340 -0.020 0.000 0.281 334 L C -1.007 175.952 176.870 0.149 0.000 1.004 334 L CA -0.405 54.452 54.840 0.028 0.000 0.823 334 L CB 0.971 43.045 42.059 0.024 0.000 1.236 334 L HN 0.449 nan 8.230 nan 0.000 0.415 335 I N 3.897 124.525 120.570 0.096 0.000 2.525 335 I HA 0.705 4.863 4.170 -0.020 0.000 0.301 335 I C 0.156 176.340 176.117 0.113 0.000 0.992 335 I CA -0.415 60.932 61.300 0.079 0.000 1.162 335 I CB 2.094 40.107 38.000 0.023 0.000 1.332 335 I HN 0.656 nan 8.210 nan 0.000 0.458 336 T N 2.466 117.049 114.554 0.047 0.000 2.677 336 T HA 0.332 4.670 4.350 -0.020 0.000 0.305 336 T C -1.984 172.718 174.700 0.004 0.000 1.569 336 T CA -0.481 61.639 62.100 0.033 0.000 0.984 336 T CB 1.430 70.283 68.868 -0.025 0.000 1.629 336 T HN 0.680 nan 8.240 nan 0.000 0.494 337 H N 0.658 119.680 119.070 -0.079 0.000 2.974 337 H HA 0.377 4.920 4.556 -0.021 0.000 0.366 337 H C -2.376 172.908 175.328 -0.073 0.000 1.155 337 H CA -1.537 54.464 56.048 -0.079 0.000 1.186 337 H CB 2.622 32.355 29.762 -0.048 0.000 1.799 337 H HN 0.335 nan 8.280 nan 0.000 0.541 338 P HA -0.125 nan 4.420 nan 0.000 0.216 338 P C -0.483 176.889 177.300 0.120 0.000 1.150 338 P CA 1.314 64.391 63.100 -0.039 0.000 0.843 338 P CB 0.362 31.982 31.700 -0.135 0.000 0.787 339 E N 0.951 121.343 120.200 0.320 0.000 2.052 339 E HA 0.070 4.408 4.350 -0.020 0.000 0.283 339 E C -0.101 176.556 176.600 0.096 0.000 1.071 339 E CA -0.432 56.069 56.400 0.169 0.000 0.851 339 E CB 0.119 29.894 29.700 0.125 0.000 1.066 339 E HN 0.190 nan 8.360 nan 0.000 0.396 340 E N 1.480 121.724 120.200 0.074 0.000 2.608 340 E HA -0.095 4.243 4.350 -0.020 0.000 0.259 340 E C 1.166 177.780 176.600 0.023 0.000 0.951 340 E CA 1.164 57.599 56.400 0.059 0.000 0.945 340 E CB 0.865 30.603 29.700 0.063 0.000 0.916 340 E HN 0.921 nan 8.360 nan 0.000 0.477 341 G N 3.602 112.411 108.800 0.015 0.000 2.320 341 G HA2 -0.334 3.614 3.960 -0.020 0.000 0.242 341 G HA3 -0.334 3.614 3.960 -0.020 0.000 0.242 341 G C 0.931 175.798 174.900 -0.055 0.000 1.033 341 G CA 0.197 45.290 45.100 -0.012 0.000 0.620 341 G HN 0.475 nan 8.290 nan 0.000 0.517 342 Q N 0.726 120.466 119.800 -0.100 0.000 2.541 342 Q HA 0.002 4.330 4.340 -0.020 0.000 0.215 342 Q C 1.982 177.857 176.000 -0.210 0.000 0.977 342 Q CA 1.555 57.228 55.803 -0.217 0.000 0.934 342 Q CB 0.107 28.581 28.738 -0.440 0.000 0.988 342 Q HN 0.912 nan 8.270 nan 0.000 0.521 343 E N -0.979 119.163 120.200 -0.097 0.000 2.583 343 E HA 0.090 4.428 4.350 -0.020 0.000 0.213 343 E C 0.452 177.028 176.600 -0.040 0.000 0.989 343 E CA -0.139 56.232 56.400 -0.050 0.000 0.991 343 E CB -0.646 29.068 29.700 0.023 0.000 1.040 343 E HN 0.054 nan 8.360 nan 0.000 0.481 344 V N 1.186 121.071 119.914 -0.047 0.000 2.637 344 V HA 0.489 4.596 4.120 -0.020 0.000 0.296 344 V C 1.405 177.450 176.094 -0.082 0.000 1.046 344 V CA 0.490 62.761 62.300 -0.048 0.000 1.066 344 V CB 0.062 31.863 31.823 -0.037 0.000 0.968 344 V HN 0.317 nan 8.190 nan 0.000 0.483 345 G N 2.629 111.362 108.800 -0.112 0.000 2.148 345 G HA2 -0.143 3.805 3.960 -0.020 0.000 0.254 345 G HA3 -0.143 3.805 3.960 -0.020 0.000 0.254 345 G C 0.701 175.488 174.900 -0.188 0.000 0.981 345 G CA 0.858 45.855 45.100 -0.172 0.000 0.670 345 G HN 1.737 nan 8.290 nan 0.000 0.528 346 L N -0.155 120.982 121.223 -0.144 0.000 2.005 346 L HA 0.264 4.592 4.340 -0.020 0.000 0.207 346 L C 2.619 179.403 176.870 -0.144 0.000 1.072 346 L CA 2.667 57.436 54.840 -0.118 0.000 0.744 346 L CB -0.828 41.191 42.059 -0.066 0.000 0.895 346 L HN 0.304 nan 8.230 nan 0.000 0.433 347 L N 0.225 121.353 121.223 -0.159 0.000 1.978 347 L HA -0.174 4.154 4.340 -0.020 0.000 0.218 347 L C -0.385 176.369 176.870 -0.193 0.000 1.075 347 L CA 2.446 57.222 54.840 -0.106 0.000 0.767 347 L CB -1.892 40.187 42.059 0.033 0.000 0.890 347 L HN 0.182 nan 8.230 nan 0.000 0.434 348 P HA -0.230 nan 4.420 nan 0.000 0.216 348 P C 1.390 178.577 177.300 -0.188 0.000 1.154 348 P CA 1.894 64.679 63.100 -0.525 0.000 0.865 348 P CB -0.040 31.219 31.700 -0.736 0.000 0.789 349 K N -0.986 119.310 120.400 -0.173 0.000 2.155 349 K HA -0.035 4.273 4.320 -0.020 0.000 0.203 349 K C 1.919 178.482 176.600 -0.061 0.000 1.052 349 K CA 0.856 57.084 56.287 -0.099 0.000 0.948 349 K CB -0.587 31.856 32.500 -0.096 0.000 0.728 349 K HN 0.011 nan 8.250 nan 0.000 0.448 350 V N 1.248 121.129 119.914 -0.055 0.000 2.358 350 V HA -0.234 3.874 4.120 -0.020 0.000 0.246 350 V C 2.220 178.316 176.094 0.003 0.000 1.047 350 V CA 1.384 63.668 62.300 -0.025 0.000 1.035 350 V CB -0.262 31.551 31.823 -0.017 0.000 0.658 350 V HN 0.324 nan 8.190 nan 0.000 0.452 351 M N -0.243 119.374 119.600 0.030 0.000 2.132 351 M HA -0.102 4.366 4.480 -0.020 0.000 0.263 351 M C 2.526 178.842 176.300 0.026 0.000 1.065 351 M CA 1.972 57.309 55.300 0.062 0.000 1.122 351 M CB -1.670 30.997 32.600 0.112 0.000 1.365 351 M HN 0.456 nan 8.290 nan 0.000 0.411 352 S N -0.379 115.323 115.700 0.003 0.000 2.383 352 S HA -0.193 4.265 4.470 -0.020 0.000 0.229 352 S C 2.320 176.916 174.600 -0.006 0.000 1.030 352 S CA 1.729 59.927 58.200 -0.004 0.000 1.002 352 S CB -0.509 62.679 63.200 -0.019 0.000 0.829 352 S HN 0.622 nan 8.310 nan 0.000 0.467 353 C N 0.962 120.255 119.300 -0.011 0.000 2.462 353 C HA 0.112 4.560 4.460 -0.020 0.000 0.278 353 C C 2.536 177.521 174.990 -0.009 0.000 1.253 353 C CA 0.918 59.928 59.018 -0.014 0.000 1.713 353 C CB -1.678 26.049 27.740 -0.022 0.000 2.049 353 C HN 0.700 nan 8.230 nan 0.000 0.477 354 L N 0.579 121.801 121.223 -0.002 0.000 2.083 354 L HA -0.171 4.157 4.340 -0.020 0.000 0.209 354 L C 2.740 179.611 176.870 0.002 0.000 1.083 354 L CA 1.796 56.637 54.840 0.002 0.000 0.752 354 L CB -0.833 41.236 42.059 0.017 0.000 0.899 354 L HN 0.417 nan 8.230 nan 0.000 0.433 355 Q N 0.343 120.146 119.800 0.005 0.000 2.061 355 Q HA -0.211 4.116 4.340 -0.020 0.000 0.204 355 Q C 2.433 178.432 176.000 -0.001 0.000 0.984 355 Q CA 2.337 58.142 55.803 0.003 0.000 0.846 355 Q CB -0.197 28.544 28.738 0.005 0.000 0.902 355 Q HN 0.568 nan 8.270 nan 0.000 0.421 356 S N -0.609 115.089 115.700 -0.003 0.000 2.419 356 S HA -0.188 4.269 4.470 -0.020 0.000 0.233 356 S C 1.615 176.209 174.600 -0.010 0.000 1.016 356 S CA 1.176 59.373 58.200 -0.005 0.000 0.974 356 S CB -0.313 62.883 63.200 -0.007 0.000 0.786 356 S HN 0.493 nan 8.310 nan 0.000 0.492 357 Q N 0.815 120.608 119.800 -0.012 0.000 2.482 357 Q HA 0.245 4.573 4.340 -0.020 0.000 0.209 357 Q C 1.142 177.128 176.000 -0.023 0.000 0.961 357 Q CA 0.172 55.966 55.803 -0.015 0.000 0.945 357 Q CB -0.364 28.365 28.738 -0.014 0.000 1.012 357 Q HN 0.796 nan 8.270 nan 0.000 0.515 358 G N 1.226 110.013 108.800 -0.022 0.000 2.305 358 G HA2 -0.264 3.683 3.960 -0.020 0.000 0.287 358 G HA3 -0.264 3.683 3.960 -0.020 0.000 0.287 358 G C 0.381 175.248 174.900 -0.056 0.000 1.036 358 G CA 0.357 45.436 45.100 -0.035 0.000 0.887 358 G HN 0.387 nan 8.290 nan 0.000 0.505 359 L N -1.085 120.115 121.223 -0.038 0.000 2.556 359 L HA 0.213 4.541 4.340 -0.020 0.000 0.226 359 L C 1.290 178.143 176.870 -0.028 0.000 1.089 359 L CA -0.109 54.705 54.840 -0.044 0.000 0.864 359 L CB 0.415 42.463 42.059 -0.018 0.000 1.067 359 L HN 0.135 nan 8.230 nan 0.000 0.477 360 V N 1.947 121.863 119.914 0.002 0.000 2.446 360 V HA 0.004 4.111 4.120 -0.020 0.000 0.276 360 V C 1.131 177.260 176.094 0.059 0.000 1.030 360 V CA 0.368 62.694 62.300 0.043 0.000 1.033 360 V CB 1.088 32.943 31.823 0.054 0.000 0.993 360 V HN 0.268 nan 8.190 nan 0.000 0.477 361 L N 4.856 126.120 121.223 0.069 0.000 2.515 361 L HA 0.362 4.690 4.340 -0.020 0.000 0.223 361 L C 0.183 177.221 176.870 0.280 0.000 1.079 361 L CA 0.365 55.264 54.840 0.099 0.000 0.857 361 L CB 0.201 42.198 42.059 -0.104 0.000 1.050 361 L HN 0.698 nan 8.230 nan 0.000 0.476 362 Y N 0.605 120.989 120.300 0.140 0.000 2.641 362 Y HA 0.460 4.997 4.550 -0.021 0.000 0.333 362 Y C -1.354 174.639 175.900 0.154 0.000 1.174 362 Y CA -1.354 56.829 58.100 0.138 0.000 1.057 362 Y CB 1.137 39.718 38.460 0.203 0.000 1.322 362 Y HN 0.096 nan 8.280 nan 0.000 0.457 363 H N 2.474 120.838 119.070 -1.177 0.000 2.969 363 H HA 0.425 4.969 4.556 -0.020 0.000 0.304 363 H C -2.227 172.494 175.328 -1.011 0.000 1.400 363 H CA -0.950 54.575 56.048 -0.872 0.000 1.182 363 H CB 1.946 31.358 29.762 -0.583 0.000 1.865 363 H HN 0.818 nan 8.280 nan 0.000 0.512 364 Q N 1.650 121.118 119.800 -0.554 0.000 2.281 364 Q HA 0.322 4.649 4.340 -0.020 0.000 0.263 364 Q C -2.003 173.904 176.000 -0.155 0.000 0.989 364 Q CA -0.630 54.956 55.803 -0.363 0.000 0.852 364 Q CB 2.215 30.936 28.738 -0.028 0.000 1.337 364 Q HN 0.499 nan 8.270 nan 0.000 0.418 365 Y N 1.863 122.157 120.300 -0.010 0.000 2.342 365 Y HA 0.458 4.995 4.550 -0.021 0.000 0.334 365 Y C 0.198 176.198 175.900 0.166 0.000 1.067 365 Y CA -0.406 57.587 58.100 -0.178 0.000 1.128 365 Y CB 1.198 39.029 38.460 -1.048 0.000 1.200 365 Y HN 0.474 nan 8.280 nan 0.000 0.464 366 H N 0.703 119.911 119.070 0.231 0.000 2.670 366 H HA 0.932 5.477 4.556 -0.020 0.000 0.361 366 H C -0.277 175.205 175.328 0.257 0.000 1.169 366 H CA -1.185 54.988 56.048 0.208 0.000 1.198 366 H CB 1.702 31.593 29.762 0.216 0.000 1.700 366 H HN 0.721 nan 8.280 nan 0.000 0.542 367 R N 0.987 121.622 120.500 0.226 0.000 2.538 367 R HA 0.390 4.718 4.340 -0.020 0.000 0.292 367 R C -0.243 175.997 176.300 -0.099 0.000 1.008 367 R CA -0.768 55.408 56.100 0.128 0.000 0.896 367 R CB 0.747 31.122 30.300 0.125 0.000 1.187 367 R HN 0.819 nan 8.270 nan 0.000 0.440 368 S N 1.683 117.377 115.700 -0.010 0.000 2.580 368 S HA 0.496 4.954 4.470 -0.020 0.000 0.274 368 S C -0.030 174.466 174.600 -0.174 0.000 1.329 368 S CA -0.513 57.634 58.200 -0.087 0.000 1.036 368 S CB 0.495 63.717 63.200 0.036 0.000 0.919 368 S HN 0.746 nan 8.310 nan 0.000 0.515 386 V N -1.048 118.764 119.914 -0.169 0.000 5.704 386 V HA 0.244 4.352 4.120 -0.020 0.000 0.318 386 V C 0.391 176.445 176.094 -0.066 0.000 0.375 386 V CA 1.748 63.961 62.300 -0.145 0.000 0.715 386 V CB -2.889 28.917 31.823 -0.029 0.000 0.481 386 V HN 2.036 nan 8.190 nan 0.000 1.446 387 F N -0.162 119.790 119.950 0.005 0.000 2.377 387 F HA 0.750 5.265 4.527 -0.021 0.000 0.328 387 F C 1.060 176.894 175.800 0.056 0.000 1.094 387 F CA -0.664 57.371 58.000 0.060 0.000 1.093 387 F CB 0.963 40.027 39.000 0.107 0.000 1.214 387 F HN 0.395 nan 8.300 nan 0.000 0.518 388 E N 0.452 120.868 120.200 0.360 0.000 2.413 388 E HA 0.262 4.600 4.350 -0.020 0.000 0.203 388 E C 0.019 176.809 176.600 0.315 0.000 0.957 388 E CA -0.298 56.259 56.400 0.260 0.000 0.950 388 E CB 0.325 30.149 29.700 0.206 0.000 0.957 388 E HN 0.588 nan 8.360 nan 0.000 0.497 389 R N 0.664 121.417 120.500 0.421 0.000 2.637 389 R HA 0.518 4.846 4.340 -0.020 0.000 0.291 389 R C -1.233 175.311 176.300 0.407 0.000 0.963 389 R CA -0.701 55.607 56.100 0.347 0.000 0.901 389 R CB 2.157 32.712 30.300 0.425 0.000 1.160 389 R HN -0.005 nan 8.270 nan 0.000 0.457 390 S N 3.026 118.888 115.700 0.269 0.000 2.756 390 S HA 0.502 4.960 4.470 -0.020 0.000 0.303 390 S C -1.449 173.263 174.600 0.186 0.000 1.135 390 S CA -0.631 57.767 58.200 0.330 0.000 1.066 390 S CB 0.382 63.783 63.200 0.334 0.000 1.008 390 S HN 0.373 nan 8.310 nan 0.000 0.482 391 F N 4.879 124.861 119.950 0.053 0.000 2.361 391 F HA 0.586 5.102 4.527 -0.018 0.000 0.364 391 F C 0.793 176.695 175.800 0.171 0.000 1.117 391 F CA -0.717 57.356 58.000 0.122 0.000 1.071 391 F CB 0.698 39.803 39.000 0.176 0.000 1.188 391 F HN 0.773 nan 8.300 nan 0.000 0.464 392 C N 1.814 121.281 119.300 0.279 0.000 3.335 392 C HA 0.828 5.276 4.460 -0.020 0.000 0.356 392 C C -0.654 174.484 174.990 0.247 0.000 1.570 392 C CA -1.393 57.804 59.018 0.298 0.000 1.271 392 C CB 1.569 29.415 27.740 0.176 0.000 1.873 392 C HN 0.620 nan 8.230 nan 0.000 0.439 393 I N 1.563 122.290 120.570 0.261 0.000 2.447 393 I HA 0.523 4.680 4.170 -0.020 0.000 0.287 393 I C -0.825 175.323 176.117 0.051 0.000 1.023 393 I CA -0.345 61.017 61.300 0.104 0.000 1.083 393 I CB 1.443 39.489 38.000 0.077 0.000 1.245 393 I HN 0.478 nan 8.210 nan 0.000 0.434 394 L N 4.782 126.015 121.223 0.017 0.000 2.334 394 L HA 0.599 4.927 4.340 -0.020 0.000 0.273 394 L C 0.637 177.516 176.870 0.016 0.000 1.013 394 L CA -0.828 54.022 54.840 0.016 0.000 0.816 394 L CB 1.869 43.952 42.059 0.039 0.000 1.278 394 L HN 0.681 nan 8.230 nan 0.000 0.431 395 G N 2.724 111.524 108.800 -0.001 0.000 2.639 395 G HA2 0.362 4.310 3.960 -0.020 0.000 0.312 395 G HA3 0.362 4.310 3.960 -0.020 0.000 0.312 395 G C -0.583 174.386 174.900 0.115 0.000 0.911 395 G CA -0.307 44.835 45.100 0.070 0.000 1.410 395 G HN 0.370 nan 8.290 nan 0.000 0.469 396 L N 6.371 127.687 121.223 0.155 0.000 2.407 396 L HA 0.355 4.683 4.340 -0.020 0.000 0.282 396 L C -1.618 175.345 176.870 0.155 0.000 1.110 396 L CA -2.160 52.748 54.840 0.115 0.000 0.863 396 L CB 0.451 42.557 42.059 0.079 0.000 1.207 396 L HN 0.250 nan 8.230 nan 0.000 0.454 397 P HA 0.103 nan 4.420 nan 0.000 0.271 397 P C -1.120 176.239 177.300 0.098 0.000 1.233 397 P CA -0.202 62.984 63.100 0.144 0.000 0.789 397 P CB 0.988 32.743 31.700 0.092 0.000 0.951 413 T N -3.586 110.969 114.554 0.001 0.000 2.971 413 T HA 0.329 4.667 4.350 -0.020 0.000 0.252 413 T C 0.635 175.458 174.700 0.205 0.000 1.022 413 T CA 0.983 63.157 62.100 0.123 0.000 0.980 413 T CB 0.182 69.174 68.868 0.207 0.000 1.044 413 T HN 1.142 nan 8.240 nan 0.000 0.501 414 W N 0.349 121.660 121.300 0.018 0.000 3.032 414 W HA 0.809 5.457 4.660 -0.021 0.000 0.341 414 W C -1.699 174.826 176.519 0.011 0.000 1.202 414 W CA -1.338 56.014 57.345 0.011 0.000 1.132 414 W CB 1.377 30.844 29.460 0.012 0.000 1.465 414 W HN -0.121 nan 8.180 nan 0.000 0.576 415 K N 1.271 121.749 120.400 0.130 0.000 2.501 415 K HA 0.584 4.892 4.320 -0.020 0.000 0.252 415 K C -1.193 175.496 176.600 0.148 0.000 0.934 415 K CA -0.488 55.759 56.287 -0.066 0.000 0.797 415 K CB 2.566 35.032 32.500 -0.057 0.000 1.270 415 K HN 0.662 nan 8.250 nan 0.000 0.431 416 A N 3.088 125.952 122.820 0.073 0.000 2.320 416 A HA 0.547 4.855 4.320 -0.020 0.000 0.287 416 A C -0.762 176.819 177.584 -0.005 0.000 1.181 416 A CA -0.434 51.649 52.037 0.076 0.000 0.831 416 A CB 0.641 19.625 19.000 -0.027 0.000 1.102 416 A HN 0.345 nan 8.150 nan 0.000 0.513 417 V N 3.810 123.715 119.914 -0.015 0.000 2.789 417 V HA 0.421 4.529 4.120 -0.020 0.000 0.311 417 V C -0.072 175.982 176.094 -0.068 0.000 1.073 417 V CA -1.000 61.277 62.300 -0.040 0.000 0.921 417 V CB 1.904 33.719 31.823 -0.015 0.000 1.009 417 V HN 0.950 nan 8.190 nan 0.000 0.426 418 R N 2.091 122.516 120.500 -0.125 0.000 2.390 418 R HA 0.661 4.989 4.340 -0.020 0.000 0.291 418 R C -1.075 175.148 176.300 -0.129 0.000 1.070 418 R CA -0.172 55.830 56.100 -0.163 0.000 1.014 418 R CB 1.558 31.683 30.300 -0.291 0.000 1.007 418 R HN 0.502 nan 8.270 nan 0.000 0.466 419 V N 2.955 122.824 119.914 -0.075 0.000 2.808 419 V HA 0.245 4.353 4.120 -0.020 0.000 0.308 419 V C -0.894 175.138 176.094 -0.103 0.000 1.099 419 V CA -0.974 61.282 62.300 -0.073 0.000 0.920 419 V CB 2.642 34.479 31.823 0.024 0.000 1.014 419 V HN 0.634 nan 8.190 nan 0.000 0.425 420 D N 4.427 124.703 120.400 -0.206 0.000 2.481 420 D HA 0.534 5.162 4.640 -0.020 0.000 0.246 420 D C -0.699 175.385 176.300 -0.359 0.000 1.109 420 D CA -0.161 53.596 54.000 -0.406 0.000 0.845 420 D CB 2.417 42.851 40.800 -0.610 0.000 1.160 420 D HN 0.313 nan 8.370 nan 0.000 0.534 421 L N 1.689 122.764 121.223 -0.246 0.000 2.282 421 L HA 0.528 4.856 4.340 -0.020 0.000 0.288 421 L C -0.323 176.416 176.870 -0.219 0.000 1.033 421 L CA -0.951 53.811 54.840 -0.131 0.000 0.807 421 L CB 1.683 43.755 42.059 0.021 0.000 1.209 421 L HN -0.017 nan 8.230 nan 0.000 0.423 422 V N 4.398 124.146 119.914 -0.275 0.000 2.483 422 V HA 0.367 4.475 4.120 -0.020 0.000 0.297 422 V C -0.101 175.941 176.094 -0.086 0.000 1.027 422 V CA -0.624 61.519 62.300 -0.262 0.000 0.855 422 V CB 2.414 33.857 31.823 -0.634 0.000 0.995 422 V HN 0.408 nan 8.190 nan 0.000 0.424 423 V N 4.062 123.984 119.914 0.014 0.000 2.370 423 V HA 0.630 4.738 4.120 -0.020 0.000 0.283 423 V C 0.211 176.366 176.094 0.101 0.000 1.023 423 V CA -0.047 62.287 62.300 0.056 0.000 0.857 423 V CB 1.749 33.602 31.823 0.051 0.000 0.985 423 V HN 0.940 nan 8.190 nan 0.000 0.443 424 T N 6.699 121.335 114.554 0.136 0.000 2.900 424 T HA 0.595 4.933 4.350 -0.020 0.000 0.295 424 T C -2.942 171.878 174.700 0.199 0.000 1.044 424 T CA -1.926 60.287 62.100 0.188 0.000 0.995 424 T CB 2.355 71.352 68.868 0.215 0.000 1.072 424 T HN 0.370 nan 8.240 nan 0.000 0.473 425 P HA 0.205 nan 4.420 nan 0.000 0.275 425 P C 0.595 178.020 177.300 0.208 0.000 1.227 425 P CA -0.353 62.849 63.100 0.168 0.000 0.781 425 P CB 0.641 32.430 31.700 0.149 0.000 0.906 426 S N 0.396 116.191 115.700 0.159 0.000 2.469 426 S HA -0.161 4.297 4.470 -0.020 0.000 0.238 426 S C 1.655 176.378 174.600 0.205 0.000 0.998 426 S CA 1.368 59.659 58.200 0.151 0.000 0.957 426 S CB -1.241 61.980 63.200 0.035 0.000 0.764 426 S HN 0.536 nan 8.310 nan 0.000 0.514 427 S N 2.184 118.000 115.700 0.194 0.000 2.428 427 S HA -0.127 4.331 4.470 -0.020 0.000 0.230 427 S C 1.672 176.432 174.600 0.267 0.000 1.014 427 S CA 0.625 58.949 58.200 0.206 0.000 0.957 427 S CB -0.567 62.731 63.200 0.164 0.000 0.784 427 S HN 0.889 nan 8.310 nan 0.000 0.499 428 Q N -0.949 119.029 119.800 0.297 0.000 2.135 428 Q HA 0.367 4.694 4.340 -0.020 0.000 0.222 428 Q C 1.035 177.274 176.000 0.398 0.000 0.808 428 Q CA -0.504 55.528 55.803 0.382 0.000 1.049 428 Q CB -0.490 28.413 28.738 0.274 0.000 1.168 428 Q HN 0.407 nan 8.270 nan 0.000 0.483 429 F N 3.208 123.274 119.950 0.192 0.000 2.171 429 F HA 0.058 4.573 4.527 -0.020 0.000 0.300 429 F C -1.011 174.855 175.800 0.110 0.000 1.090 429 F CA 0.779 58.859 58.000 0.134 0.000 1.293 429 F CB -0.495 38.559 39.000 0.090 0.000 1.013 429 F HN 0.084 nan 8.300 nan 0.000 0.486 430 P HA -0.149 nan 4.420 nan 0.000 0.220 430 P C 1.230 178.346 177.300 -0.307 0.000 1.148 430 P CA 1.666 64.668 63.100 -0.164 0.000 0.803 430 P CB -0.251 31.336 31.700 -0.188 0.000 0.782 431 F N -0.848 119.068 119.950 -0.057 0.000 2.387 431 F HA 0.128 4.644 4.527 -0.019 0.000 0.294 431 F C 2.412 178.171 175.800 -0.068 0.000 1.093 431 F CA 0.715 58.670 58.000 -0.075 0.000 1.420 431 F CB -1.143 37.805 39.000 -0.086 0.000 1.086 431 F HN -0.148 nan 8.300 nan 0.000 0.531 432 A N 0.158 123.034 122.820 0.093 0.000 1.873 432 A HA -0.144 4.164 4.320 -0.020 0.000 0.215 432 A C 2.085 179.698 177.584 0.048 0.000 1.186 432 A CA 1.417 53.504 52.037 0.084 0.000 0.616 432 A CB -1.052 17.960 19.000 0.019 0.000 0.823 432 A HN 0.312 nan 8.150 nan 0.000 0.442 433 L N -0.835 120.234 121.223 -0.258 0.000 2.046 433 L HA -0.121 4.207 4.340 -0.020 0.000 0.208 433 L C 2.300 179.149 176.870 -0.034 0.000 1.077 433 L CA 1.866 56.555 54.840 -0.251 0.000 0.747 433 L CB -0.542 41.183 42.059 -0.557 0.000 0.896 433 L HN 0.383 nan 8.230 nan 0.000 0.432 434 L N -0.577 120.626 121.223 -0.034 0.000 2.017 434 L HA -0.062 4.266 4.340 -0.020 0.000 0.208 434 L C 2.290 179.205 176.870 0.076 0.000 1.073 434 L CA 2.150 57.014 54.840 0.040 0.000 0.745 434 L CB -1.260 40.789 42.059 -0.017 0.000 0.894 434 L HN 0.304 nan 8.230 nan 0.000 0.432 435 G N -1.792 107.046 108.800 0.064 0.000 2.394 435 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.215 435 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.215 435 G C 1.072 175.922 174.900 -0.083 0.000 1.165 435 G CA 0.562 45.657 45.100 -0.008 0.000 0.784 435 G HN 0.533 nan 8.290 nan 0.000 0.535 436 W N 0.872 122.166 121.300 -0.010 0.000 3.180 436 W HA 0.249 4.897 4.660 -0.019 0.000 0.254 436 W C 2.406 178.917 176.519 -0.014 0.000 1.318 436 W CA 0.816 58.154 57.345 -0.011 0.000 1.608 436 W CB 0.182 29.621 29.460 -0.035 0.000 1.124 436 W HN 0.032 nan 8.180 nan 0.000 0.694 437 T N -0.989 113.651 114.554 0.143 0.000 3.035 437 T HA 0.258 4.596 4.350 -0.020 0.000 0.259 437 T C 1.404 176.117 174.700 0.022 0.000 1.078 437 T CA 1.125 63.269 62.100 0.074 0.000 1.132 437 T CB -0.421 68.471 68.868 0.040 0.000 0.900 437 T HN 0.258 nan 8.240 nan 0.000 0.480 438 G N 1.766 110.591 108.800 0.041 0.000 2.601 438 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.252 438 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.252 438 G C 0.292 175.185 174.900 -0.011 0.000 1.294 438 G CA -0.166 44.967 45.100 0.055 0.000 0.912 438 G HN 0.985 nan 8.290 nan 0.000 0.574 439 S N -0.635 115.072 115.700 0.011 0.000 2.587 439 S HA 0.273 4.730 4.470 -0.020 0.000 0.260 439 S C 1.517 176.204 174.600 0.144 0.000 1.353 439 S CA 1.024 59.274 58.200 0.083 0.000 0.995 439 S CB 1.302 64.559 63.200 0.096 0.000 0.912 439 S HN 1.222 nan 8.310 nan 0.000 0.568 440 Q N 0.029 119.886 119.800 0.096 0.000 2.045 440 Q HA -0.217 4.111 4.340 -0.020 0.000 0.206 440 Q C 1.784 177.847 176.000 0.104 0.000 0.991 440 Q CA 1.922 57.768 55.803 0.070 0.000 0.851 440 Q CB -0.344 28.430 28.738 0.060 0.000 0.911 440 Q HN 0.867 nan 8.270 nan 0.000 0.418 441 F N 0.266 120.232 119.950 0.026 0.000 2.293 441 F HA -0.143 4.371 4.527 -0.020 0.000 0.300 441 F C 1.735 177.560 175.800 0.042 0.000 1.086 441 F CA 0.972 58.978 58.000 0.010 0.000 1.375 441 F CB -0.289 38.708 39.000 -0.007 0.000 1.045 441 F HN 0.193 nan 8.300 nan 0.000 0.516 442 F N 1.160 121.086 119.950 -0.041 0.000 2.146 442 F HA -0.138 4.377 4.527 -0.019 0.000 0.298 442 F C 2.316 178.020 175.800 -0.161 0.000 1.096 442 F CA 1.646 59.588 58.000 -0.096 0.000 1.275 442 F CB -0.444 38.546 39.000 -0.016 0.000 1.008 442 F HN -0.130 nan 8.300 nan 0.000 0.480 443 E N 0.638 120.811 120.200 -0.045 0.000 2.058 443 E HA -0.231 4.107 4.350 -0.020 0.000 0.194 443 E C 2.342 178.802 176.600 -0.234 0.000 0.997 443 E CA 1.459 57.779 56.400 -0.133 0.000 0.801 443 E CB -0.569 29.092 29.700 -0.065 0.000 0.746 443 E HN 0.484 nan 8.360 nan 0.000 0.450 444 R N 0.674 121.016 120.500 -0.262 0.000 2.094 444 R HA -0.134 4.194 4.340 -0.020 0.000 0.239 444 R C 2.277 178.372 176.300 -0.342 0.000 1.137 444 R CA 1.263 57.188 56.100 -0.291 0.000 0.943 444 R CB -0.201 29.892 30.300 -0.345 0.000 0.850 444 R HN 0.180 nan 8.270 nan 0.000 0.433 445 E N 0.653 120.533 120.200 -0.535 0.000 2.150 445 E HA -0.168 4.170 4.350 -0.020 0.000 0.193 445 E C 2.021 178.500 176.600 -0.201 0.000 0.985 445 E CA 0.718 56.894 56.400 -0.373 0.000 0.814 445 E CB -0.109 29.307 29.700 -0.474 0.000 0.752 445 E HN 0.153 nan 8.360 nan 0.000 0.466 446 L N 1.212 122.198 121.223 -0.394 0.000 2.005 446 L HA -0.146 4.182 4.340 -0.020 0.000 0.207 446 L C 2.342 179.140 176.870 -0.121 0.000 1.072 446 L CA 1.700 56.326 54.840 -0.358 0.000 0.744 446 L CB -0.172 41.569 42.059 -0.530 0.000 0.895 446 L HN -0.073 nan 8.230 nan 0.000 0.433 447 R N -1.115 119.318 120.500 -0.112 0.000 2.092 447 R HA -0.133 4.195 4.340 -0.020 0.000 0.231 447 R C 2.394 178.705 176.300 0.018 0.000 1.119 447 R CA 1.354 57.435 56.100 -0.031 0.000 0.970 447 R CB -0.438 29.852 30.300 -0.018 0.000 0.864 447 R HN 0.341 nan 8.270 nan 0.000 0.440 448 R N 0.485 120.999 120.500 0.024 0.000 2.073 448 R HA -0.165 4.163 4.340 -0.020 0.000 0.234 448 R C 2.052 178.447 176.300 0.158 0.000 1.134 448 R CA 1.590 57.743 56.100 0.088 0.000 0.952 448 R CB -0.374 29.974 30.300 0.079 0.000 0.850 448 R HN 0.189 nan 8.270 nan 0.000 0.433 449 F N 1.010 120.974 119.950 0.024 0.000 2.171 449 F HA -0.170 4.345 4.527 -0.020 0.000 0.300 449 F C 2.500 178.171 175.800 -0.216 0.000 1.090 449 F CA 1.843 59.702 58.000 -0.236 0.000 1.293 449 F CB -0.558 38.222 39.000 -0.366 0.000 1.013 449 F HN 0.063 nan 8.300 nan 0.000 0.486 450 S N 0.150 115.808 115.700 -0.070 0.000 2.359 450 S HA -0.250 4.208 4.470 -0.020 0.000 0.224 450 S C 2.306 176.803 174.600 -0.171 0.000 1.035 450 S CA 1.653 59.764 58.200 -0.147 0.000 1.018 450 S CB -0.426 62.740 63.200 -0.056 0.000 0.876 450 S HN 0.577 nan 8.310 nan 0.000 0.448 451 R N 0.239 120.696 120.500 -0.071 0.000 2.056 451 R HA 0.042 4.369 4.340 -0.020 0.000 0.220 451 R C 2.557 178.806 176.300 -0.086 0.000 1.187 451 R CA 1.450 57.534 56.100 -0.025 0.000 0.932 451 R CB -0.662 29.662 30.300 0.039 0.000 0.821 451 R HN 0.438 nan 8.270 nan 0.000 0.449 452 Q N -0.284 119.483 119.800 -0.055 0.000 2.268 452 Q HA -0.186 4.141 4.340 -0.020 0.000 0.210 452 Q C 1.123 177.035 176.000 -0.147 0.000 0.988 452 Q CA 1.436 57.216 55.803 -0.038 0.000 0.883 452 Q CB 0.110 28.905 28.738 0.094 0.000 0.911 452 Q HN 0.457 nan 8.270 nan 0.000 0.430 453 E N -1.084 118.886 120.200 -0.382 0.000 2.539 453 E HA 0.076 4.414 4.350 -0.020 0.000 0.215 453 E C 0.648 176.965 176.600 -0.471 0.000 0.965 453 E CA 0.170 56.253 56.400 -0.528 0.000 1.019 453 E CB 0.877 29.942 29.700 -1.057 0.000 1.059 453 E HN 0.096 nan 8.360 nan 0.000 0.496 454 K N -0.570 119.608 120.400 -0.371 0.000 2.582 454 K HA 0.188 4.496 4.320 -0.020 0.000 0.204 454 K C 0.959 177.505 176.600 -0.091 0.000 1.221 454 K CA 0.390 56.537 56.287 -0.233 0.000 1.048 454 K CB 1.521 33.851 32.500 -0.283 0.000 1.011 454 K HN 0.166 nan 8.250 nan 0.000 0.597 455 G N 1.996 110.760 108.800 -0.061 0.000 2.216 455 G HA2 -0.308 3.639 3.960 -0.020 0.000 0.269 455 G HA3 -0.308 3.639 3.960 -0.020 0.000 0.269 455 G C 0.272 175.233 174.900 0.102 0.000 0.981 455 G CA 1.035 46.149 45.100 0.023 0.000 0.658 455 G HN 0.227 nan 8.290 nan 0.000 0.539 456 L N -0.255 121.011 121.223 0.072 0.000 2.352 456 L HA 0.723 5.051 4.340 -0.020 0.000 0.269 456 L C 0.638 177.624 176.870 0.193 0.000 1.034 456 L CA -1.390 53.531 54.840 0.136 0.000 0.806 456 L CB 0.990 43.035 42.059 -0.023 0.000 1.244 456 L HN 0.365 nan 8.230 nan 0.000 0.447 457 W N 2.355 123.667 121.300 0.020 0.000 2.656 457 W HA 0.633 5.290 4.660 -0.004 0.000 0.327 457 W C -1.812 174.697 176.519 -0.016 0.000 1.041 457 W CA -1.417 55.941 57.345 0.022 0.000 1.229 457 W CB 1.035 30.545 29.460 0.084 0.000 1.397 457 W HN 0.221 nan 8.180 nan 0.000 0.479 458 L N 5.263 126.493 121.223 0.012 0.000 2.325 458 L HA 0.561 4.889 4.340 -0.020 0.000 0.278 458 L C -0.431 176.435 176.870 -0.006 0.000 1.023 458 L CA -0.464 54.286 54.840 -0.150 0.000 0.811 458 L CB 1.203 43.194 42.059 -0.114 0.000 1.249 458 L HN 0.634 nan 8.230 nan 0.000 0.431 459 N N 1.148 119.803 118.700 -0.075 0.000 3.157 459 N HA 0.183 4.911 4.740 -0.020 0.000 0.291 459 N C -0.054 175.479 175.510 0.038 0.000 1.515 459 N CA -0.037 53.061 53.050 0.080 0.000 0.807 459 N CB 1.009 39.654 38.487 0.264 0.000 1.672 459 N HN 0.446 nan 8.380 nan 0.000 0.592 460 S N -1.328 114.404 115.700 0.054 0.000 2.547 460 S HA -0.052 4.405 4.470 -0.020 0.000 0.235 460 S C 0.429 174.930 174.600 -0.165 0.000 0.980 460 S CA 1.120 59.295 58.200 -0.042 0.000 0.941 460 S CB -0.576 62.584 63.200 -0.067 0.000 0.763 460 S HN 0.611 nan 8.310 nan 0.000 0.532 461 H N -0.879 118.231 119.070 0.068 0.000 2.681 461 H HA 0.523 5.066 4.556 -0.021 0.000 0.268 461 H C 0.996 176.043 175.328 -0.468 0.000 0.967 461 H CA 0.447 56.493 56.048 -0.003 0.000 1.233 461 H CB 0.846 30.673 29.762 0.108 0.000 1.445 461 H HN 0.411 nan 8.280 nan 0.000 0.494 462 G N -0.247 108.034 108.800 -0.865 0.000 2.342 462 G HA2 0.353 4.301 3.960 -0.020 0.000 0.297 462 G HA3 0.353 4.301 3.960 -0.020 0.000 0.297 462 G C -2.208 171.522 174.900 -1.950 0.000 1.313 462 G CA -0.920 42.894 45.100 -2.143 0.000 0.830 462 G HN 0.081 nan 8.290 nan 0.000 0.506 463 L N -0.198 119.995 121.223 -1.716 0.000 2.317 463 L HA 0.935 5.263 4.340 -0.020 0.000 0.281 463 L C -1.447 174.681 176.870 -1.236 0.000 1.024 463 L CA -1.143 52.999 54.840 -1.164 0.000 0.810 463 L CB 0.968 42.578 42.059 -0.750 0.000 1.240 463 L HN 0.382 nan 8.230 nan 0.000 0.427 464 F N 2.244 121.841 119.950 -0.588 0.000 2.578 464 F HA 0.416 4.931 4.527 -0.020 0.000 0.311 464 F C -0.327 175.441 175.800 -0.053 0.000 1.094 464 F CA -1.122 56.632 58.000 -0.411 0.000 0.923 464 F CB 1.568 40.010 39.000 -0.930 0.000 1.230 464 F HN 0.368 nan 8.300 nan 0.000 0.450 465 D N 3.124 123.764 120.400 0.400 0.000 2.280 465 D HA 0.367 4.995 4.640 -0.020 0.000 0.236 465 D C -1.917 174.605 176.300 0.371 0.000 1.082 465 D CA -2.333 51.885 54.000 0.363 0.000 0.834 465 D CB 2.226 43.179 40.800 0.255 0.000 1.100 465 D HN 0.125 nan 8.370 nan 0.000 0.486 466 P HA -0.117 nan 4.420 nan 0.000 0.216 466 P C -0.342 177.058 177.300 0.166 0.000 1.150 466 P CA 1.137 64.403 63.100 0.275 0.000 0.843 466 P CB 0.143 31.942 31.700 0.164 0.000 0.787 467 E N -0.448 119.835 120.200 0.138 0.000 2.134 467 E HA 0.226 4.564 4.350 -0.020 0.000 0.278 467 E C -0.388 176.260 176.600 0.080 0.000 0.959 467 E CA -0.757 55.695 56.400 0.087 0.000 0.783 467 E CB 0.601 30.340 29.700 0.065 0.000 1.095 467 E HN -0.092 nan 8.360 nan 0.000 0.399 468 Q N 1.971 121.806 119.800 0.058 0.000 2.285 468 Q HA -0.049 4.279 4.340 -0.020 0.000 0.191 468 Q C 1.489 177.494 176.000 0.008 0.000 0.860 468 Q CA 0.828 56.652 55.803 0.034 0.000 1.015 468 Q CB -0.924 27.829 28.738 0.026 0.000 1.118 468 Q HN 0.726 nan 8.270 nan 0.000 0.455 469 K N -0.534 119.874 120.400 0.012 0.000 2.439 469 K HA 0.286 4.594 4.320 -0.020 0.000 0.197 469 K C 0.985 177.557 176.600 -0.046 0.000 1.041 469 K CA 1.497 57.782 56.287 -0.004 0.000 0.970 469 K CB -0.348 32.162 32.500 0.016 0.000 0.773 469 K HN 0.439 nan 8.250 nan 0.000 0.479 470 R N -0.963 119.481 120.500 -0.094 0.000 2.664 470 R HA 0.641 4.969 4.340 -0.020 0.000 0.260 470 R C -0.805 175.267 176.300 -0.380 0.000 1.062 470 R CA -0.086 55.863 56.100 -0.252 0.000 0.902 470 R CB -0.029 30.072 30.300 -0.331 0.000 1.258 470 R HN 0.932 nan 8.270 nan 0.000 0.465 471 V N -1.030 118.608 119.914 -0.462 0.000 3.046 471 V HA 1.033 5.141 4.120 -0.020 0.000 0.316 471 V C -0.702 175.055 176.094 -0.562 0.000 1.104 471 V CA -1.350 60.743 62.300 -0.346 0.000 1.006 471 V CB 2.058 33.850 31.823 -0.050 0.000 1.058 471 V HN 0.891 nan 8.190 nan 0.000 0.440 472 F N 0.272 120.254 119.950 0.055 0.000 2.576 472 F HA 0.863 5.378 4.527 -0.022 0.000 0.313 472 F C -0.024 175.780 175.800 0.007 0.000 1.078 472 F CA -0.305 57.742 58.000 0.080 0.000 0.921 472 F CB 2.109 41.101 39.000 -0.014 0.000 1.232 472 F HN 0.704 nan 8.300 nan 0.000 0.459 473 H N 0.270 119.539 119.070 0.331 0.000 2.949 473 H HA 0.934 5.478 4.556 -0.019 0.000 0.356 473 H C -1.183 174.319 175.328 0.290 0.000 1.212 473 H CA -1.192 55.023 56.048 0.279 0.000 1.136 473 H CB 2.076 31.941 29.762 0.172 0.000 1.869 473 H HN 0.808 nan 8.280 nan 0.000 0.556 474 A N -0.276 122.766 122.820 0.370 0.000 2.599 474 A HA 0.494 4.802 4.320 -0.020 0.000 0.294 474 A C -0.262 177.408 177.584 0.143 0.000 1.055 474 A CA -0.256 51.887 52.037 0.176 0.000 0.683 474 A CB 0.785 19.761 19.000 -0.040 0.000 1.278 474 A HN 0.686 nan 8.150 nan 0.000 0.412 475 T N 0.439 115.042 114.554 0.083 0.000 2.999 475 T HA 0.344 4.682 4.350 -0.020 0.000 0.247 475 T C 0.876 175.622 174.700 0.075 0.000 1.012 475 T CA 1.104 63.255 62.100 0.086 0.000 1.048 475 T CB -0.072 68.832 68.868 0.060 0.000 1.020 475 T HN 1.537 nan 8.240 nan 0.000 0.478 476 S N 0.242 115.957 115.700 0.024 0.000 2.720 476 S HA 0.452 4.910 4.470 -0.020 0.000 0.287 476 S C 0.272 174.854 174.600 -0.030 0.000 1.168 476 S CA -0.863 57.347 58.200 0.017 0.000 0.832 476 S CB 1.830 65.019 63.200 -0.018 0.000 1.166 476 S HN 0.099 nan 8.310 nan 0.000 0.493 477 E N 0.473 120.683 120.200 0.017 0.000 2.150 477 E HA -0.118 4.220 4.350 -0.020 0.000 0.193 477 E C 1.334 178.066 176.600 0.220 0.000 0.985 477 E CA 1.190 57.665 56.400 0.125 0.000 0.814 477 E CB -0.180 29.696 29.700 0.294 0.000 0.752 477 E HN 0.676 nan 8.360 nan 0.000 0.466 478 E N 1.074 121.228 120.200 -0.077 0.000 2.077 478 E HA -0.184 4.154 4.350 -0.020 0.000 0.193 478 E C 1.655 178.259 176.600 0.007 0.000 0.989 478 E CA 1.192 57.454 56.400 -0.231 0.000 0.800 478 E CB -0.028 29.370 29.700 -0.503 0.000 0.746 478 E HN 0.171 nan 8.360 nan 0.000 0.452 479 D N -0.226 120.163 120.400 -0.018 0.000 2.092 479 D HA -0.136 4.492 4.640 -0.020 0.000 0.193 479 D C 1.985 178.289 176.300 0.008 0.000 0.994 479 D CA 0.977 54.980 54.000 0.005 0.000 0.828 479 D CB -0.360 40.440 40.800 -0.001 0.000 0.963 479 D HN 0.024 nan 8.370 nan 0.000 0.450 480 V N 0.528 120.397 119.914 -0.076 0.000 2.469 480 V HA -0.236 3.872 4.120 -0.020 0.000 0.251 480 V C 2.121 178.153 176.094 -0.104 0.000 1.064 480 V CA 1.229 63.414 62.300 -0.192 0.000 1.066 480 V CB -0.535 31.021 31.823 -0.445 0.000 0.667 480 V HN 0.097 nan 8.190 nan 0.000 0.461 481 F N 0.097 120.032 119.950 -0.026 0.000 2.259 481 F HA -0.039 4.477 4.527 -0.018 0.000 0.298 481 F C 2.473 178.289 175.800 0.026 0.000 1.088 481 F CA 1.221 59.245 58.000 0.039 0.000 1.358 481 F CB -0.256 38.839 39.000 0.158 0.000 1.040 481 F HN 0.007 nan 8.300 nan 0.000 0.505 482 R N 0.096 120.700 120.500 0.173 0.000 2.062 482 R HA -0.107 4.221 4.340 -0.020 0.000 0.231 482 R C 2.174 178.522 176.300 0.079 0.000 1.136 482 R CA 1.350 57.518 56.100 0.114 0.000 0.948 482 R CB -0.811 29.538 30.300 0.083 0.000 0.845 482 R HN 0.267 nan 8.270 nan 0.000 0.430 483 L N 0.872 122.123 121.223 0.045 0.000 2.189 483 L HA -0.205 4.123 4.340 -0.020 0.000 0.214 483 L C 1.876 178.721 176.870 -0.041 0.000 1.097 483 L CA 1.183 56.029 54.840 0.010 0.000 0.764 483 L CB -0.314 41.699 42.059 -0.077 0.000 0.900 483 L HN 0.255 nan 8.230 nan 0.000 0.436 484 L N -0.782 120.421 121.223 -0.034 0.000 2.640 484 L HA 0.243 4.570 4.340 -0.020 0.000 0.230 484 L C 1.235 178.175 176.870 0.117 0.000 1.123 484 L CA 0.147 54.994 54.840 0.012 0.000 0.900 484 L CB -0.186 41.864 42.059 -0.015 0.000 1.146 484 L HN 0.358 nan 8.230 nan 0.000 0.484 485 G N 1.695 110.554 108.800 0.099 0.000 2.338 485 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.296 485 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.296 485 G C -0.223 174.758 174.900 0.135 0.000 1.040 485 G CA 0.140 45.312 45.100 0.119 0.000 1.004 485 G HN 0.262 nan 8.290 nan 0.000 0.509 486 L N -0.543 120.770 121.223 0.151 0.000 2.341 486 L HA 0.474 4.802 4.340 -0.020 0.000 0.278 486 L C 0.784 177.819 176.870 0.274 0.000 1.005 486 L CA -1.098 53.836 54.840 0.157 0.000 0.818 486 L CB 1.837 43.954 42.059 0.098 0.000 1.259 486 L HN 0.223 nan 8.230 nan 0.000 0.418 487 K N 2.281 122.784 120.400 0.172 0.000 2.448 487 K HA -0.008 4.300 4.320 -0.020 0.000 0.278 487 K C -0.552 176.121 176.600 0.123 0.000 1.009 487 K CA -0.219 56.148 56.287 0.133 0.000 0.995 487 K CB 0.447 32.989 32.500 0.070 0.000 0.917 487 K HN 0.389 nan 8.250 nan 0.000 0.481 488 Y N 4.450 124.654 120.300 -0.161 0.000 2.578 488 Y HA 0.136 4.674 4.550 -0.021 0.000 0.339 488 Y C -0.707 174.891 175.900 -0.504 0.000 1.231 488 Y CA 0.314 58.049 58.100 -0.608 0.000 1.461 488 Y CB 0.428 38.613 38.460 -0.457 0.000 1.323 488 Y HN 0.454 nan 8.280 nan 0.000 0.590 489 L N 8.709 129.046 121.223 -1.477 0.000 2.441 489 L HA 0.385 4.713 4.340 -0.020 0.000 0.270 489 L C -2.353 173.735 176.870 -1.303 0.000 0.973 489 L CA -2.147 52.133 54.840 -0.933 0.000 0.842 489 L CB 2.185 44.025 42.059 -0.366 0.000 1.239 489 L HN 0.552 nan 8.230 nan 0.000 0.406 490 P HA 0.172 nan 4.420 nan 0.000 0.272 490 P C -2.347 174.718 177.300 -0.392 0.000 1.240 490 P CA -1.293 61.425 63.100 -0.636 0.000 0.791 490 P CB 0.518 32.054 31.700 -0.274 0.000 0.978 491 P HA -0.224 nan 4.420 nan 0.000 0.219 491 P C 1.500 178.681 177.300 -0.198 0.000 1.158 491 P CA 1.852 64.840 63.100 -0.186 0.000 0.895 491 P CB -0.181 31.472 31.700 -0.079 0.000 0.792 492 E N -1.255 118.855 120.200 -0.150 0.000 2.401 492 E HA -0.182 4.156 4.350 -0.020 0.000 0.199 492 E C 1.225 177.739 176.600 -0.143 0.000 1.023 492 E CA 0.596 56.923 56.400 -0.121 0.000 0.859 492 E CB -0.110 29.542 29.700 -0.080 0.000 0.780 492 E HN 0.239 nan 8.360 nan 0.000 0.523 493 Q N -0.609 119.070 119.800 -0.202 0.000 2.247 493 Q HA 0.113 4.441 4.340 -0.020 0.000 0.204 493 Q C 0.423 176.281 176.000 -0.237 0.000 0.872 493 Q CA 0.160 55.854 55.803 -0.182 0.000 0.951 493 Q CB 0.616 29.248 28.738 -0.177 0.000 1.099 493 Q HN 0.147 nan 8.270 nan 0.000 0.501 494 R N 0.597 120.873 120.500 -0.373 0.000 2.515 494 R HA 0.193 4.521 4.340 -0.020 0.000 0.294 494 R C 0.015 176.133 176.300 -0.304 0.000 1.021 494 R CA -0.153 55.564 56.100 -0.639 0.000 1.081 494 R CB 0.289 29.845 30.300 -1.240 0.000 1.263 494 R HN 0.062 nan 8.270 nan 0.000 0.557 495 N N 1.763 120.378 118.700 -0.141 0.000 3.254 495 N HA 0.091 4.819 4.740 -0.020 0.000 0.308 495 N C -0.312 175.206 175.510 0.014 0.000 1.281 495 N CA 0.094 53.111 53.050 -0.054 0.000 1.212 495 N CB 0.874 39.332 38.487 -0.049 0.000 1.478 495 N HN 0.239 nan 8.380 nan 0.000 0.548 496 A N 0.000 122.891 122.820 0.118 0.000 2.254 496 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 496 A CA 0.000 52.167 52.037 0.217 0.000 0.836 496 A CB 0.000 19.278 19.000 0.464 0.000 0.831 496 A HN 0.000 nan 8.150 nan 0.000 0.486