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 3h4m_1_B DATA FIRST_RESID 158 DATA SEQUENCE AMEVDERPNV RYEDIGGLEK QMQEIREVVE LPLKHPELFE KVGIEPPKGI DATA SEQUENCE LLYGPPGTGK TLLAKAVATE TNATFIRVVG SELVKKFIGE GASLVKDIFK DATA SEQUENCE LAKEKAPSII FIDEIDAIAA KRTDALTGGD REVQRTLMQL LAEMDGFDAR DATA SEQUENCE GDVKIIGATN RPDILDPAIL RPGRFDRIIE VPAPDEKGRL EILKIHTRKM DATA SEQUENCE NLAEDVNLEE IAKMTEGCVG AELKAICTEA GMNAIRELRD YVTMDDFRKA DATA SEQUENCE VEKIMEKKKV K 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 158 A HA 0.000 nan 4.320 nan 0.000 0.244 158 A C 0.000 177.597 177.584 0.022 0.000 1.274 158 A CA 0.000 52.049 52.037 0.020 0.000 0.836 158 A CB 0.000 19.012 19.000 0.020 0.000 0.831 159 M N -1.326 118.287 119.600 0.022 0.000 2.389 159 M HA 0.419 4.899 4.480 -0.000 0.000 0.287 159 M C -1.255 175.063 176.300 0.030 0.000 1.063 159 M CA -0.544 54.769 55.300 0.023 0.000 0.913 159 M CB -0.015 32.587 32.600 0.004 0.000 1.883 159 M HN 0.102 nan 8.290 nan 0.000 0.508 160 E N 1.499 121.730 120.200 0.052 0.000 2.360 160 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 160 E C -0.840 175.802 176.600 0.070 0.000 1.022 160 E CA -0.752 55.689 56.400 0.068 0.000 0.887 160 E CB 1.366 31.126 29.700 0.100 0.000 0.990 160 E HN 0.490 nan 8.360 nan 0.000 0.426 161 V N 3.260 123.211 119.914 0.061 0.000 2.409 161 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 161 V C -0.556 175.589 176.094 0.086 0.000 1.020 161 V CA -0.646 61.689 62.300 0.058 0.000 0.848 161 V CB 1.678 33.516 31.823 0.025 0.000 0.990 161 V HN 0.647 nan 8.190 nan 0.000 0.430 162 D N 4.285 124.768 120.400 0.137 0.000 2.446 162 D HA 0.238 4.878 4.640 -0.000 0.000 0.251 162 D C 0.014 176.370 176.300 0.093 0.000 1.137 162 D CA -0.418 53.651 54.000 0.113 0.000 0.890 162 D CB 0.960 41.846 40.800 0.142 0.000 1.071 162 D HN 0.571 nan 8.370 nan 0.000 0.528 163 E N 2.647 122.878 120.200 0.050 0.000 2.392 163 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 163 E C 0.452 177.066 176.600 0.023 0.000 1.024 163 E CA -0.358 56.063 56.400 0.034 0.000 0.903 163 E CB 0.746 30.457 29.700 0.018 0.000 0.963 163 E HN 0.522 nan 8.360 nan 0.000 0.432 164 R N 0.288 120.798 120.500 0.015 0.000 2.709 164 R HA -0.132 4.208 4.340 -0.000 0.000 0.275 164 R C -2.496 173.788 176.300 -0.026 0.000 0.947 164 R CA -0.082 56.014 56.100 -0.007 0.000 0.784 164 R CB -1.745 28.546 30.300 -0.015 0.000 2.000 164 R HN 0.266 nan 8.270 nan 0.000 0.517 165 P HA 0.064 nan 4.420 nan 0.000 0.274 165 P C -0.835 176.386 177.300 -0.132 0.000 1.237 165 P CA -0.297 62.731 63.100 -0.121 0.000 0.793 165 P CB 0.682 32.252 31.700 -0.216 0.000 0.977 166 N N 0.729 119.338 118.700 -0.152 0.000 2.841 166 N HA 0.325 5.065 4.740 -0.000 0.000 0.257 166 N C -1.557 173.857 175.510 -0.161 0.000 1.396 166 N CA -0.360 52.608 53.050 -0.137 0.000 0.823 166 N CB 0.457 38.886 38.487 -0.095 0.000 1.162 166 N HN 0.051 nan 8.380 nan 0.000 0.503 167 V N 2.060 121.850 119.914 -0.207 0.000 2.540 167 V HA 0.489 4.608 4.120 -0.000 0.000 0.302 167 V C -0.015 175.924 176.094 -0.259 0.000 1.035 167 V CA -0.659 61.513 62.300 -0.213 0.000 0.873 167 V CB 1.866 33.544 31.823 -0.241 0.000 0.992 167 V HN 0.436 nan 8.190 nan 0.000 0.428 168 R N 2.178 122.549 120.500 -0.216 0.000 2.460 168 R HA 0.451 4.791 4.340 -0.000 0.000 0.303 168 R C 0.186 176.371 176.300 -0.190 0.000 0.968 168 R CA -0.574 55.379 56.100 -0.245 0.000 0.889 168 R CB 1.276 31.494 30.300 -0.137 0.000 1.123 168 R HN 0.672 nan 8.270 nan 0.000 0.455 169 Y N 1.127 121.403 120.300 -0.040 0.000 2.151 169 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 169 Y C 1.787 177.661 175.900 -0.043 0.000 1.166 169 Y CA 1.419 59.498 58.100 -0.036 0.000 1.163 169 Y CB -0.220 38.227 38.460 -0.021 0.000 0.974 169 Y HN 0.671 nan 8.280 nan 0.000 0.511 170 E N -0.036 120.221 120.200 0.095 0.000 2.236 170 E HA -0.214 4.136 4.350 -0.000 0.000 0.205 170 E C 0.920 177.508 176.600 -0.020 0.000 1.028 170 E CA 1.830 58.246 56.400 0.027 0.000 0.827 170 E CB -0.314 29.387 29.700 0.001 0.000 0.735 170 E HN 0.498 nan 8.360 nan 0.000 0.470 171 D N -0.714 119.659 120.400 -0.045 0.000 2.358 171 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 171 D C -0.141 176.104 176.300 -0.093 0.000 1.123 171 D CA 0.139 54.078 54.000 -0.102 0.000 0.833 171 D CB 0.345 41.072 40.800 -0.121 0.000 0.946 171 D HN 0.200 nan 8.370 nan 0.000 0.505 172 I N 1.010 121.563 120.570 -0.028 0.000 2.420 172 I HA 0.335 4.505 4.170 -0.000 0.000 0.282 172 I C 0.640 176.757 176.117 0.000 0.000 1.019 172 I CA -0.660 60.638 61.300 -0.005 0.000 1.130 172 I CB 2.045 40.069 38.000 0.040 0.000 1.262 172 I HN -0.206 nan 8.210 nan 0.000 0.454 173 G N 2.584 111.378 108.800 -0.010 0.000 2.471 173 G HA2 0.582 4.541 3.960 -0.000 0.000 0.332 173 G HA3 0.582 4.541 3.960 -0.000 0.000 0.332 173 G C 0.672 175.574 174.900 0.003 0.000 1.176 173 G CA 0.068 45.164 45.100 -0.007 0.000 0.949 173 G HN 0.897 nan 8.290 nan 0.000 0.488 174 G N -0.617 108.183 108.800 -0.001 0.000 2.454 174 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 174 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 174 G C 0.962 175.859 174.900 -0.006 0.000 1.138 174 G CA 0.443 45.543 45.100 -0.001 0.000 0.667 174 G HN 0.922 nan 8.290 nan 0.000 0.512 175 L N 1.463 122.683 121.223 -0.004 0.000 2.805 175 L HA 0.319 4.659 4.340 -0.000 0.000 0.237 175 L C 1.947 178.807 176.870 -0.017 0.000 1.252 175 L CA -0.239 54.596 54.840 -0.010 0.000 1.064 175 L CB 0.132 42.189 42.059 -0.003 0.000 1.361 175 L HN 0.167 nan 8.230 nan 0.000 0.474 176 E N 1.505 121.694 120.200 -0.018 0.000 2.504 176 E HA -0.358 3.992 4.350 -0.000 0.000 0.252 176 E C 1.726 178.306 176.600 -0.032 0.000 1.018 176 E CA 2.017 58.402 56.400 -0.024 0.000 1.151 176 E CB -0.022 29.667 29.700 -0.019 0.000 1.081 176 E HN 0.475 nan 8.360 nan 0.000 0.509 177 K N -0.119 120.266 120.400 -0.026 0.000 2.243 177 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 177 K C 2.099 178.685 176.600 -0.025 0.000 1.051 177 K CA 0.782 57.054 56.287 -0.024 0.000 0.970 177 K CB 0.032 32.522 32.500 -0.017 0.000 0.755 177 K HN 0.277 nan 8.250 nan 0.000 0.465 178 Q N 0.481 120.266 119.800 -0.025 0.000 2.245 178 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 178 Q C 1.940 177.927 176.000 -0.021 0.000 0.955 178 Q CA 0.920 56.711 55.803 -0.021 0.000 0.870 178 Q CB -0.310 28.411 28.738 -0.028 0.000 0.945 178 Q HN 0.299 nan 8.270 nan 0.000 0.461 179 M N 0.803 120.381 119.600 -0.037 0.000 2.132 179 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 179 M C 2.247 178.475 176.300 -0.120 0.000 1.065 179 M CA 1.960 57.216 55.300 -0.074 0.000 1.122 179 M CB 0.086 32.632 32.600 -0.090 0.000 1.365 179 M HN 0.179 nan 8.290 nan 0.000 0.411 180 Q N 0.809 120.554 119.800 -0.091 0.000 2.084 180 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 180 Q C 1.652 177.623 176.000 -0.048 0.000 0.978 180 Q CA 2.373 58.124 55.803 -0.085 0.000 0.844 180 Q CB -0.372 28.332 28.738 -0.057 0.000 0.898 180 Q HN 0.662 nan 8.270 nan 0.000 0.426 181 E N -0.500 119.687 120.200 -0.023 0.000 2.077 181 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 181 E C 1.887 178.499 176.600 0.019 0.000 0.989 181 E CA 1.301 57.704 56.400 0.006 0.000 0.800 181 E CB -0.180 29.528 29.700 0.014 0.000 0.746 181 E HN 0.519 nan 8.360 nan 0.000 0.452 182 I N 0.421 120.997 120.570 0.010 0.000 2.315 182 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 182 I C 2.512 178.647 176.117 0.030 0.000 1.117 182 I CA 0.918 62.240 61.300 0.036 0.000 1.404 182 I CB -0.292 37.741 38.000 0.055 0.000 1.071 182 I HN 0.139 nan 8.210 nan 0.000 0.419 183 R N 0.973 121.456 120.500 -0.028 0.000 2.092 183 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 183 R C 2.120 178.447 176.300 0.044 0.000 1.119 183 R CA 1.519 57.602 56.100 -0.029 0.000 0.970 183 R CB -0.154 30.046 30.300 -0.166 0.000 0.864 183 R HN 0.569 nan 8.270 nan 0.000 0.440 184 E N -0.064 120.166 120.200 0.050 0.000 2.216 184 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 184 E C 1.631 178.334 176.600 0.172 0.000 0.988 184 E CA 0.754 57.222 56.400 0.113 0.000 0.834 184 E CB 0.025 29.773 29.700 0.080 0.000 0.772 184 E HN 0.057 nan 8.360 nan 0.000 0.479 185 V N 0.986 120.968 119.914 0.112 0.000 3.354 185 V HA -0.039 4.080 4.120 -0.000 0.000 0.258 185 V C 1.725 177.839 176.094 0.034 0.000 1.159 185 V CA 1.064 63.422 62.300 0.096 0.000 1.125 185 V CB 1.142 33.012 31.823 0.079 0.000 0.774 185 V HN 0.415 nan 8.190 nan 0.000 0.464 186 V N -2.031 117.911 119.914 0.046 0.000 3.251 186 V HA 0.201 4.321 4.120 -0.000 0.000 0.239 186 V C 1.853 177.965 176.094 0.030 0.000 1.332 186 V CA 1.224 63.534 62.300 0.017 0.000 1.224 186 V CB 0.670 32.518 31.823 0.041 0.000 1.004 186 V HN 0.444 nan 8.190 nan 0.000 0.464 187 E N 0.057 120.303 120.200 0.076 0.000 2.072 187 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 187 E C 2.051 178.709 176.600 0.096 0.000 0.985 187 E CA 1.703 58.158 56.400 0.091 0.000 0.801 187 E CB 0.015 29.791 29.700 0.126 0.000 0.750 187 E HN 0.516 nan 8.360 nan 0.000 0.452 188 L N 0.782 122.108 121.223 0.171 0.000 2.005 188 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 188 L C -0.829 176.245 176.870 0.341 0.000 1.072 188 L CA 1.624 56.677 54.840 0.355 0.000 0.744 188 L CB -1.575 40.781 42.059 0.495 0.000 0.895 188 L HN 0.120 nan 8.230 nan 0.000 0.433 189 P HA -0.181 nan 4.420 nan 0.000 0.216 189 P C 2.048 179.252 177.300 -0.159 0.000 1.153 189 P CA 1.051 63.847 63.100 -0.508 0.000 0.858 189 P CB 0.058 31.312 31.700 -0.744 0.000 0.789 190 L N -0.322 120.842 121.223 -0.099 0.000 2.046 190 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 190 L C 2.010 178.821 176.870 -0.098 0.000 1.077 190 L CA 2.081 56.875 54.840 -0.076 0.000 0.747 190 L CB -1.333 40.699 42.059 -0.045 0.000 0.896 190 L HN 0.056 nan 8.230 nan 0.000 0.432 191 K N -1.379 118.924 120.400 -0.163 0.000 2.167 191 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 191 K C 0.084 176.350 176.600 -0.558 0.000 1.052 191 K CA 0.695 56.728 56.287 -0.424 0.000 0.956 191 K CB 0.174 32.287 32.500 -0.645 0.000 0.735 191 K HN 0.419 nan 8.250 nan 0.000 0.451 192 H N -0.716 118.431 119.070 0.129 0.000 2.439 192 H HA 0.172 4.728 4.556 -0.000 0.000 0.228 192 H C -2.341 173.120 175.328 0.222 0.000 1.423 192 H CA -1.808 54.333 56.048 0.156 0.000 1.386 192 H CB 1.084 30.948 29.762 0.170 0.000 1.641 192 H HN 0.001 nan 8.280 nan 0.000 0.508 193 P HA -0.168 nan 4.420 nan 0.000 0.215 193 P C 1.230 178.649 177.300 0.198 0.000 1.153 193 P CA 1.353 64.542 63.100 0.149 0.000 0.853 193 P CB 0.520 32.251 31.700 0.052 0.000 0.788 194 E N -0.696 119.599 120.200 0.157 0.000 2.204 194 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 194 E C 1.845 178.520 176.600 0.124 0.000 0.989 194 E CA 0.524 56.995 56.400 0.117 0.000 0.824 194 E CB -1.443 28.308 29.700 0.085 0.000 0.756 194 E HN 0.162 nan 8.360 nan 0.000 0.477 195 L N -0.368 120.954 121.223 0.166 0.000 2.027 195 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 195 L C 1.877 178.763 176.870 0.027 0.000 1.074 195 L CA 1.563 56.440 54.840 0.063 0.000 0.745 195 L CB -0.383 41.681 42.059 0.010 0.000 0.898 195 L HN 0.046 nan 8.230 nan 0.000 0.433 196 F N -0.060 119.913 119.950 0.038 0.000 2.171 196 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 196 F C 2.545 178.353 175.800 0.013 0.000 1.090 196 F CA 1.633 59.647 58.000 0.024 0.000 1.293 196 F CB -0.292 38.724 39.000 0.028 0.000 1.013 196 F HN 0.251 nan 8.300 nan 0.000 0.486 197 E N 0.939 121.263 120.200 0.207 0.000 2.007 197 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 197 E C 2.021 178.661 176.600 0.066 0.000 0.999 197 E CA 1.449 57.916 56.400 0.111 0.000 0.811 197 E CB -0.045 29.704 29.700 0.082 0.000 0.762 197 E HN 0.277 nan 8.360 nan 0.000 0.450 198 K N 0.001 120.430 120.400 0.048 0.000 2.209 198 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 198 K C 2.026 178.626 176.600 0.000 0.000 1.048 198 K CA 1.020 57.319 56.287 0.020 0.000 0.940 198 K CB 0.052 32.561 32.500 0.014 0.000 0.729 198 K HN 0.050 nan 8.250 nan 0.000 0.451 199 V N -0.180 119.725 119.914 -0.016 0.000 2.255 199 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 199 V C 1.367 177.455 176.094 -0.010 0.000 1.038 199 V CA 1.776 64.051 62.300 -0.042 0.000 1.008 199 V CB -0.399 31.358 31.823 -0.110 0.000 0.645 199 V HN 0.610 nan 8.190 nan 0.000 0.449 200 G N 0.687 109.500 108.800 0.022 0.000 2.247 200 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.111 200 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.111 200 G C -0.212 174.722 174.900 0.057 0.000 1.045 200 G CA -0.080 45.043 45.100 0.038 0.000 0.715 200 G HN 0.750 nan 8.290 nan 0.000 0.485 201 I N -2.841 117.793 120.570 0.106 0.000 2.582 201 I HA 0.714 4.884 4.170 -0.000 0.000 0.292 201 I C -0.246 175.983 176.117 0.187 0.000 1.066 201 I CA -1.244 60.137 61.300 0.134 0.000 1.053 201 I CB 1.875 39.955 38.000 0.133 0.000 1.241 201 I HN -0.050 nan 8.210 nan 0.000 0.421 202 E N 6.693 126.953 120.200 0.100 0.000 2.257 202 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 202 E C -2.201 174.409 176.600 0.018 0.000 1.049 202 E CA -1.429 54.997 56.400 0.043 0.000 0.876 202 E CB 0.528 30.231 29.700 0.004 0.000 1.035 202 E HN 0.495 nan 8.360 nan 0.000 0.419 203 P HA 0.150 nan 4.420 nan 0.000 0.270 203 P C -2.539 174.696 177.300 -0.108 0.000 1.223 203 P CA -1.283 61.700 63.100 -0.195 0.000 0.785 203 P CB -0.365 31.047 31.700 -0.480 0.000 0.923 204 P HA 0.157 nan 4.420 nan 0.000 0.268 204 P C 0.839 178.088 177.300 -0.085 0.000 1.204 204 P CA 0.061 63.130 63.100 -0.052 0.000 0.768 204 P CB 0.469 32.163 31.700 -0.009 0.000 0.842 205 K N 1.470 121.808 120.400 -0.103 0.000 2.167 205 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 205 K C 0.682 177.187 176.600 -0.157 0.000 1.052 205 K CA 0.789 56.999 56.287 -0.128 0.000 0.956 205 K CB 0.002 32.413 32.500 -0.147 0.000 0.735 205 K HN 0.693 nan 8.250 nan 0.000 0.451 206 G N 0.676 109.362 108.800 -0.190 0.000 2.766 206 G HA2 0.461 4.421 3.960 -0.000 0.000 0.297 206 G HA3 0.461 4.421 3.960 -0.000 0.000 0.297 206 G C -1.491 173.452 174.900 0.071 0.000 1.431 206 G CA -0.762 44.204 45.100 -0.223 0.000 1.042 206 G HN 0.225 nan 8.290 nan 0.000 0.542 207 I N -0.288 120.448 120.570 0.277 0.000 2.910 207 I HA 0.932 5.101 4.170 -0.000 0.000 0.310 207 I C -1.666 174.677 176.117 0.376 0.000 1.043 207 I CA -1.478 60.016 61.300 0.323 0.000 1.053 207 I CB 2.302 40.410 38.000 0.181 0.000 1.242 207 I HN 0.395 nan 8.210 nan 0.000 0.452 208 L N 4.977 126.334 121.223 0.222 0.000 2.381 208 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 208 L C -1.491 175.447 176.870 0.114 0.000 0.988 208 L CA -0.482 54.398 54.840 0.068 0.000 0.824 208 L CB 1.637 43.675 42.059 -0.034 0.000 1.263 208 L HN 0.558 nan 8.230 nan 0.000 0.410 209 L N 5.684 126.967 121.223 0.099 0.000 2.322 209 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 209 L C -0.829 176.134 176.870 0.155 0.000 1.014 209 L CA -0.433 54.476 54.840 0.115 0.000 0.815 209 L CB 1.256 43.402 42.059 0.145 0.000 1.247 209 L HN 0.611 nan 8.230 nan 0.000 0.421 210 Y N 1.115 121.432 120.300 0.028 0.000 2.545 210 Y HA 0.969 5.519 4.550 -0.000 0.000 0.348 210 Y C 0.042 175.959 175.900 0.028 0.000 1.002 210 Y CA -0.939 57.171 58.100 0.017 0.000 1.039 210 Y CB 2.074 40.532 38.460 -0.003 0.000 1.271 210 Y HN 0.807 nan 8.280 nan 0.000 0.467 211 G N 1.461 110.369 108.800 0.179 0.000 2.359 211 G HA2 0.267 4.227 3.960 -0.000 0.000 0.314 211 G HA3 0.267 4.227 3.960 -0.000 0.000 0.314 211 G C -3.472 171.479 174.900 0.085 0.000 1.364 211 G CA -1.025 44.132 45.100 0.095 0.000 0.978 211 G HN 0.576 nan 8.290 nan 0.000 0.615 212 P HA 0.320 nan 4.420 nan 0.000 0.271 212 P C -2.679 174.652 177.300 0.052 0.000 1.244 212 P CA -0.798 62.334 63.100 0.054 0.000 0.793 212 P CB -0.238 31.487 31.700 0.042 0.000 0.984 213 P HA 0.204 nan 4.420 nan 0.000 0.278 213 P C 0.520 177.844 177.300 0.040 0.000 1.238 213 P CA 0.583 63.714 63.100 0.051 0.000 0.794 213 P CB 0.143 31.871 31.700 0.046 0.000 0.955 214 G N 1.291 110.116 108.800 0.042 0.000 2.212 214 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.255 214 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.255 214 G C 0.699 175.617 174.900 0.029 0.000 1.062 214 G CA 0.449 45.566 45.100 0.030 0.000 0.815 214 G HN 0.497 nan 8.290 nan 0.000 0.497 215 T N -1.356 113.219 114.554 0.034 0.000 3.042 215 T HA 0.452 4.802 4.350 -0.000 0.000 0.245 215 T C 1.969 176.685 174.700 0.026 0.000 1.029 215 T CA 1.855 63.971 62.100 0.028 0.000 1.120 215 T CB 0.171 69.054 68.868 0.024 0.000 0.917 215 T HN 1.799 nan 8.240 nan 0.000 0.467 216 G N 0.711 109.527 108.800 0.027 0.000 2.870 216 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 216 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 216 G C 0.812 175.719 174.900 0.012 0.000 0.973 216 G CA 0.166 45.276 45.100 0.016 0.000 0.807 216 G HN 0.315 nan 8.290 nan 0.000 0.573 217 K N 0.394 120.821 120.400 0.045 0.000 1.991 217 K HA -0.039 4.280 4.320 -0.000 0.000 0.212 217 K C 2.578 179.158 176.600 -0.033 0.000 1.049 217 K CA 2.111 58.457 56.287 0.099 0.000 0.932 217 K CB -0.399 32.230 32.500 0.215 0.000 0.717 217 K HN 0.208 nan 8.250 nan 0.000 0.441 218 T N 2.025 116.473 114.554 -0.177 0.000 2.699 218 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 218 T C 1.779 176.255 174.700 -0.374 0.000 1.036 218 T CA 1.103 62.845 62.100 -0.597 0.000 1.147 218 T CB -0.238 68.402 68.868 -0.381 0.000 0.862 218 T HN 0.116 nan 8.240 nan 0.000 0.446 219 L N 0.207 121.313 121.223 -0.195 0.000 1.989 219 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 219 L C 2.503 179.306 176.870 -0.112 0.000 1.071 219 L CA 1.480 56.229 54.840 -0.152 0.000 0.749 219 L CB -0.542 41.474 42.059 -0.070 0.000 0.890 219 L HN 0.303 nan 8.230 nan 0.000 0.431 220 L N -0.660 120.544 121.223 -0.032 0.000 2.042 220 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 220 L C 2.840 179.748 176.870 0.064 0.000 1.076 220 L CA 1.376 56.251 54.840 0.057 0.000 0.749 220 L CB -0.804 41.309 42.059 0.089 0.000 0.893 220 L HN 0.266 nan 8.230 nan 0.000 0.432 221 A N 0.176 123.014 122.820 0.030 0.000 1.865 221 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 221 A C 2.341 179.996 177.584 0.118 0.000 1.191 221 A CA 1.907 54.043 52.037 0.165 0.000 0.623 221 A CB -0.444 18.698 19.000 0.236 0.000 0.826 221 A HN 0.342 nan 8.150 nan 0.000 0.444 222 K N -0.333 119.927 120.400 -0.233 0.000 2.147 222 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 222 K C 2.286 178.728 176.600 -0.262 0.000 1.049 222 K CA 1.086 57.055 56.287 -0.529 0.000 0.936 222 K CB -0.378 31.652 32.500 -0.785 0.000 0.722 222 K HN 0.466 nan 8.250 nan 0.000 0.446 223 A N 1.408 124.104 122.820 -0.207 0.000 1.877 223 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 223 A C 2.476 179.891 177.584 -0.282 0.000 1.186 223 A CA 1.367 53.205 52.037 -0.331 0.000 0.620 223 A CB -0.692 18.124 19.000 -0.306 0.000 0.822 223 A HN 0.054 nan 8.150 nan 0.000 0.443 224 V N 0.014 119.951 119.914 0.039 0.000 2.287 224 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 224 V C 3.075 179.212 176.094 0.071 0.000 1.053 224 V CA 2.038 64.434 62.300 0.159 0.000 1.027 224 V CB -1.337 30.605 31.823 0.199 0.000 0.646 224 V HN 0.621 nan 8.190 nan 0.000 0.447 225 A N -0.187 122.683 122.820 0.083 0.000 1.940 225 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 225 A C 2.390 179.980 177.584 0.008 0.000 1.176 225 A CA 2.640 54.738 52.037 0.100 0.000 0.631 225 A CB -0.978 18.177 19.000 0.257 0.000 0.814 225 A HN 0.541 nan 8.150 nan 0.000 0.446 226 T N -0.503 114.004 114.554 -0.079 0.000 2.701 226 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 226 T C 1.918 176.561 174.700 -0.094 0.000 1.040 226 T CA 1.648 63.679 62.100 -0.115 0.000 1.147 226 T CB -0.291 68.460 68.868 -0.196 0.000 0.865 226 T HN 0.620 nan 8.240 nan 0.000 0.426 227 E N 1.549 121.678 120.200 -0.120 0.000 2.118 227 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 227 E C 2.075 178.679 176.600 0.006 0.000 0.992 227 E CA 1.807 58.181 56.400 -0.043 0.000 0.804 227 E CB -0.542 29.186 29.700 0.047 0.000 0.741 227 E HN 0.639 nan 8.360 nan 0.000 0.458 228 T N -2.224 112.339 114.554 0.016 0.000 3.169 228 T HA 0.089 4.438 4.350 -0.000 0.000 0.250 228 T C 0.046 174.745 174.700 -0.002 0.000 1.111 228 T CA 0.300 62.406 62.100 0.011 0.000 1.010 228 T CB -0.881 67.999 68.868 0.020 0.000 0.984 228 T HN 0.288 nan 8.240 nan 0.000 0.537 229 N N 1.193 119.890 118.700 -0.006 0.000 2.705 229 N HA -0.122 4.618 4.740 -0.000 0.000 0.255 229 N C -0.242 175.270 175.510 0.004 0.000 1.008 229 N CA 0.482 53.529 53.050 -0.006 0.000 0.742 229 N CB -1.338 37.144 38.487 -0.008 0.000 0.906 229 N HN 0.834 nan 8.380 nan 0.000 0.541 230 A N -0.354 122.477 122.820 0.017 0.000 2.337 230 A HA 0.706 5.026 4.320 -0.000 0.000 0.331 230 A C 0.470 178.084 177.584 0.050 0.000 1.137 230 A CA -0.455 51.597 52.037 0.025 0.000 0.807 230 A CB 1.160 20.177 19.000 0.027 0.000 1.250 230 A HN 0.129 nan 8.150 nan 0.000 0.468 231 T N 1.543 116.118 114.554 0.035 0.000 2.870 231 T HA 0.336 4.686 4.350 -0.000 0.000 0.300 231 T C -0.707 174.045 174.700 0.086 0.000 0.989 231 T CA 0.827 62.957 62.100 0.050 0.000 1.139 231 T CB -0.476 68.399 68.868 0.011 0.000 0.920 231 T HN 0.374 nan 8.240 nan 0.000 0.537 232 F N 5.476 125.412 119.950 -0.023 0.000 2.404 232 F HA 0.590 5.117 4.527 -0.000 0.000 0.354 232 F C -0.583 175.216 175.800 -0.002 0.000 1.122 232 F CA -1.048 56.944 58.000 -0.014 0.000 1.080 232 F CB 0.452 39.436 39.000 -0.027 0.000 1.131 232 F HN 0.413 nan 8.300 nan 0.000 0.471 233 I N 7.161 127.392 120.570 -0.565 0.000 2.420 233 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 233 I C -0.405 175.451 176.117 -0.435 0.000 1.019 233 I CA -0.691 60.412 61.300 -0.329 0.000 1.130 233 I CB 1.445 39.305 38.000 -0.233 0.000 1.262 233 I HN 0.532 nan 8.210 nan 0.000 0.454 234 R N 5.582 125.989 120.500 -0.156 0.000 2.297 234 R HA 0.685 5.025 4.340 -0.000 0.000 0.308 234 R C -1.450 174.875 176.300 0.041 0.000 1.029 234 R CA -0.350 55.779 56.100 0.049 0.000 0.929 234 R CB 1.365 31.855 30.300 0.316 0.000 1.046 234 R HN 0.412 nan 8.270 nan 0.000 0.461 235 V N 5.940 125.873 119.914 0.031 0.000 2.531 235 V HA 0.287 4.407 4.120 -0.000 0.000 0.301 235 V C -0.654 175.442 176.094 0.003 0.000 1.034 235 V CA -0.771 61.528 62.300 -0.003 0.000 0.865 235 V CB 2.051 33.846 31.823 -0.046 0.000 0.995 235 V HN 0.632 nan 8.190 nan 0.000 0.424 236 V N 2.606 122.534 119.914 0.023 0.000 2.370 236 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 236 V C 1.256 177.352 176.094 0.004 0.000 1.029 236 V CA 0.356 62.669 62.300 0.022 0.000 0.870 236 V CB 0.630 32.479 31.823 0.044 0.000 0.984 236 V HN 0.829 nan 8.190 nan 0.000 0.451 237 G N 4.083 112.875 108.800 -0.014 0.000 2.545 237 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 237 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 237 G C 1.588 176.489 174.900 0.002 0.000 1.218 237 G CA 1.452 46.543 45.100 -0.014 0.000 0.787 237 G HN 1.024 nan 8.290 nan 0.000 0.571 238 S N 0.621 116.324 115.700 0.006 0.000 2.420 238 S HA -0.122 4.348 4.470 -0.000 0.000 0.237 238 S C 1.731 176.341 174.600 0.016 0.000 1.023 238 S CA 1.589 59.795 58.200 0.011 0.000 0.991 238 S CB -0.261 62.947 63.200 0.013 0.000 0.792 238 S HN 0.618 nan 8.310 nan 0.000 0.488 239 E N 0.304 120.516 120.200 0.019 0.000 2.476 239 E HA 0.241 4.591 4.350 -0.000 0.000 0.191 239 E C 1.144 177.759 176.600 0.026 0.000 1.064 239 E CA 0.018 56.432 56.400 0.024 0.000 0.866 239 E CB -0.047 29.669 29.700 0.027 0.000 0.952 239 E HN 0.541 nan 8.360 nan 0.000 0.492 240 L N -0.266 120.971 121.223 0.023 0.000 2.575 240 L HA 0.019 4.359 4.340 -0.000 0.000 0.228 240 L C 1.720 178.607 176.870 0.028 0.000 1.075 240 L CA 0.108 54.965 54.840 0.028 0.000 0.867 240 L CB 0.620 42.696 42.059 0.028 0.000 1.097 240 L HN -0.017 nan 8.230 nan 0.000 0.485 241 V N -0.376 119.551 119.914 0.022 0.000 3.383 241 V HA -0.136 3.984 4.120 -0.000 0.000 0.272 241 V C 0.826 176.936 176.094 0.026 0.000 1.181 241 V CA 0.694 63.006 62.300 0.020 0.000 1.171 241 V CB -1.393 30.438 31.823 0.013 0.000 0.800 241 V HN 0.284 nan 8.190 nan 0.000 0.515 242 K N 3.033 123.453 120.400 0.033 0.000 2.419 242 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 242 K C 0.365 177.001 176.600 0.060 0.000 1.056 242 K CA 0.344 56.658 56.287 0.045 0.000 1.035 242 K CB 0.174 32.702 32.500 0.047 0.000 0.921 242 K HN 0.509 nan 8.250 nan 0.000 0.472 243 K N 4.191 124.629 120.400 0.063 0.000 2.579 243 K HA 0.218 4.538 4.320 -0.000 0.000 0.250 243 K C -1.067 175.591 176.600 0.097 0.000 0.952 243 K CA -0.656 55.673 56.287 0.070 0.000 0.857 243 K CB 0.918 33.434 32.500 0.027 0.000 1.123 243 K HN 0.293 nan 8.250 nan 0.000 0.433 244 F N 3.061 123.014 119.950 0.004 0.000 2.558 244 F HA 0.463 4.990 4.527 -0.000 0.000 0.172 244 F C 0.279 176.080 175.800 0.003 0.000 0.933 244 F CA -0.687 57.315 58.000 0.003 0.000 0.974 244 F CB 0.490 39.493 39.000 0.004 0.000 2.263 244 F HN 0.385 nan 8.300 nan 0.000 0.690 245 I N 0.600 121.408 120.570 0.396 0.000 2.437 245 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 245 I C 0.845 177.066 176.117 0.173 0.000 0.984 245 I CA -0.305 61.114 61.300 0.199 0.000 1.214 245 I CB 1.084 39.203 38.000 0.199 0.000 1.365 245 I HN 0.724 nan 8.210 nan 0.000 0.469 246 G N 3.583 112.439 108.800 0.094 0.000 2.420 246 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.305 246 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.305 246 G C 1.026 175.967 174.900 0.069 0.000 0.971 246 G CA 0.784 45.923 45.100 0.066 0.000 0.843 246 G HN 0.800 nan 8.290 nan 0.000 0.512 247 E N -0.061 120.195 120.200 0.093 0.000 2.042 247 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 247 E C 2.720 179.357 176.600 0.060 0.000 0.974 247 E CA 1.410 57.864 56.400 0.089 0.000 0.806 247 E CB -0.746 29.044 29.700 0.149 0.000 0.769 247 E HN 0.420 nan 8.360 nan 0.000 0.451 248 G N 0.983 109.818 108.800 0.057 0.000 2.408 248 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 248 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 248 G C 1.716 176.640 174.900 0.041 0.000 1.150 248 G CA 1.225 46.352 45.100 0.045 0.000 0.776 248 G HN 0.388 nan 8.290 nan 0.000 0.542 249 A N 0.408 123.250 122.820 0.036 0.000 2.032 249 A HA -0.057 4.263 4.320 -0.000 0.000 0.221 249 A C 2.600 180.200 177.584 0.027 0.000 1.165 249 A CA 2.389 54.441 52.037 0.026 0.000 0.645 249 A CB -0.542 18.471 19.000 0.020 0.000 0.807 249 A HN 0.366 nan 8.150 nan 0.000 0.453 250 S N -0.626 115.094 115.700 0.033 0.000 2.348 250 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 250 S C 1.852 176.475 174.600 0.039 0.000 1.033 250 S CA 1.070 59.288 58.200 0.029 0.000 0.974 250 S CB -0.418 62.796 63.200 0.023 0.000 0.868 250 S HN 0.548 nan 8.310 nan 0.000 0.459 251 L N 1.268 122.516 121.223 0.043 0.000 2.127 251 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 251 L C 2.293 179.212 176.870 0.082 0.000 1.089 251 L CA 0.789 55.660 54.840 0.051 0.000 0.757 251 L CB -1.230 40.855 42.059 0.044 0.000 0.899 251 L HN 0.166 nan 8.230 nan 0.000 0.434 252 V N 0.333 120.302 119.914 0.092 0.000 2.282 252 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 252 V C 2.812 179.027 176.094 0.202 0.000 1.057 252 V CA 2.014 64.411 62.300 0.161 0.000 1.032 252 V CB -0.628 31.257 31.823 0.104 0.000 0.645 252 V HN 0.453 nan 8.190 nan 0.000 0.447 253 K N -0.298 120.160 120.400 0.097 0.000 2.009 253 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 253 K C 1.978 178.649 176.600 0.118 0.000 1.049 253 K CA 2.128 58.465 56.287 0.083 0.000 0.929 253 K CB -0.475 32.045 32.500 0.034 0.000 0.714 253 K HN 0.511 nan 8.250 nan 0.000 0.440 254 D N 0.787 121.238 120.400 0.085 0.000 2.133 254 D HA -0.206 4.433 4.640 -0.000 0.000 0.192 254 D C 2.005 178.353 176.300 0.079 0.000 1.001 254 D CA 1.366 55.407 54.000 0.068 0.000 0.844 254 D CB -0.376 40.450 40.800 0.044 0.000 0.944 254 D HN 0.301 nan 8.370 nan 0.000 0.447 255 I N -0.091 120.538 120.570 0.098 0.000 2.208 255 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 255 I C 2.229 178.337 176.117 -0.015 0.000 1.097 255 I CA 0.901 62.221 61.300 0.033 0.000 1.363 255 I CB -0.248 37.767 38.000 0.026 0.000 1.051 255 I HN -0.115 nan 8.210 nan 0.000 0.413 256 F N 0.935 120.880 119.950 -0.010 0.000 2.259 256 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 256 F C 2.503 178.299 175.800 -0.006 0.000 1.088 256 F CA 1.299 59.292 58.000 -0.011 0.000 1.358 256 F CB -0.376 38.618 39.000 -0.009 0.000 1.040 256 F HN -0.110 nan 8.300 nan 0.000 0.505 257 K N 0.411 120.909 120.400 0.162 0.000 2.009 257 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 257 K C 2.098 178.725 176.600 0.044 0.000 1.049 257 K CA 1.747 58.088 56.287 0.091 0.000 0.929 257 K CB -0.508 32.033 32.500 0.067 0.000 0.714 257 K HN 0.220 nan 8.250 nan 0.000 0.440 258 L N 0.608 121.843 121.223 0.021 0.000 2.093 258 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 258 L C 2.095 178.946 176.870 -0.032 0.000 1.085 258 L CA 2.019 56.856 54.840 -0.005 0.000 0.755 258 L CB -0.708 41.345 42.059 -0.011 0.000 0.904 258 L HN 0.202 nan 8.230 nan 0.000 0.435 259 A N -0.128 122.647 122.820 -0.075 0.000 1.892 259 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 259 A C 2.388 179.936 177.584 -0.060 0.000 1.188 259 A CA 2.292 54.257 52.037 -0.119 0.000 0.631 259 A CB -0.617 18.226 19.000 -0.262 0.000 0.822 259 A HN 0.552 nan 8.150 nan 0.000 0.447 260 K N -0.591 119.800 120.400 -0.015 0.000 2.097 260 K HA -0.103 4.216 4.320 -0.000 0.000 0.205 260 K C 1.805 178.411 176.600 0.010 0.000 1.050 260 K CA 1.458 57.755 56.287 0.015 0.000 0.938 260 K CB -0.115 32.419 32.500 0.057 0.000 0.718 260 K HN 0.610 nan 8.250 nan 0.000 0.442 261 E N 0.315 120.520 120.200 0.008 0.000 2.427 261 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 261 E C 0.054 176.655 176.600 0.001 0.000 1.028 261 E CA 0.657 57.062 56.400 0.008 0.000 0.864 261 E CB 0.320 30.026 29.700 0.010 0.000 0.813 261 E HN 0.116 nan 8.360 nan 0.000 0.514 262 K N 0.599 120.994 120.400 -0.008 0.000 3.202 262 K HA 0.340 4.660 4.320 -0.000 0.000 0.206 262 K C -0.748 175.843 176.600 -0.014 0.000 1.142 262 K CA -0.292 55.990 56.287 -0.009 0.000 0.979 262 K CB 1.549 34.043 32.500 -0.010 0.000 0.863 262 K HN -0.074 nan 8.250 nan 0.000 0.479 263 A N 2.033 124.845 122.820 -0.012 0.000 2.340 263 A HA 0.487 4.806 4.320 -0.000 0.000 0.268 263 A C -2.239 175.338 177.584 -0.011 0.000 1.100 263 A CA -0.963 51.064 52.037 -0.016 0.000 0.803 263 A CB -0.034 18.958 19.000 -0.013 0.000 1.043 263 A HN 0.101 nan 8.150 nan 0.000 0.488 264 P HA 0.517 nan 4.420 nan 0.000 0.276 264 P C -0.783 176.505 177.300 -0.020 0.000 1.252 264 P CA -0.280 62.808 63.100 -0.020 0.000 0.802 264 P CB 1.223 32.911 31.700 -0.020 0.000 1.035 265 S N 0.066 115.747 115.700 -0.033 0.000 2.548 265 S HA 0.483 4.953 4.470 -0.000 0.000 0.278 265 S C -0.898 173.665 174.600 -0.063 0.000 1.150 265 S CA -0.866 57.309 58.200 -0.041 0.000 0.907 265 S CB 0.569 63.732 63.200 -0.063 0.000 1.108 265 S HN 0.132 nan 8.310 nan 0.000 0.459 266 I N 2.601 123.142 120.570 -0.048 0.000 2.371 266 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 266 I C -0.142 175.845 176.117 -0.217 0.000 1.028 266 I CA -0.881 60.376 61.300 -0.072 0.000 1.345 266 I CB 0.596 38.613 38.000 0.029 0.000 1.407 266 I HN 0.718 nan 8.210 nan 0.000 0.501 267 I N 6.845 127.294 120.570 -0.203 0.000 2.307 267 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 267 I C -0.400 175.626 176.117 -0.150 0.000 1.021 267 I CA -0.452 60.690 61.300 -0.264 0.000 1.224 267 I CB 0.735 38.530 38.000 -0.341 0.000 1.376 267 I HN 0.355 nan 8.210 nan 0.000 0.470 268 F N 8.449 128.165 119.950 -0.392 0.000 2.361 268 F HA 0.516 5.042 4.527 -0.000 0.000 0.364 268 F C -0.205 175.531 175.800 -0.107 0.000 1.120 268 F CA -0.572 57.303 58.000 -0.209 0.000 1.102 268 F CB 0.575 39.446 39.000 -0.216 0.000 1.183 268 F HN 0.253 nan 8.300 nan 0.000 0.476 269 I N 6.126 126.352 120.570 -0.574 0.000 2.282 269 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 269 I C -0.067 175.616 176.117 -0.723 0.000 1.090 269 I CA -0.424 60.601 61.300 -0.459 0.000 1.231 269 I CB 0.081 37.956 38.000 -0.208 0.000 1.434 269 I HN 0.493 nan 8.210 nan 0.000 0.487 270 D N 6.138 126.185 120.400 -0.588 0.000 2.414 270 D HA -0.029 4.611 4.640 -0.000 0.000 0.242 270 D C 0.646 176.851 176.300 -0.158 0.000 1.129 270 D CA 0.531 54.344 54.000 -0.310 0.000 0.885 270 D CB 0.655 41.524 40.800 0.115 0.000 1.198 270 D HN 0.552 nan 8.370 nan 0.000 0.437 271 E N 1.855 121.997 120.200 -0.097 0.000 2.271 271 E HA -0.243 4.107 4.350 -0.000 0.000 0.223 271 E C 0.601 177.154 176.600 -0.078 0.000 1.223 271 E CA -0.048 56.321 56.400 -0.052 0.000 0.704 271 E CB -1.064 28.628 29.700 -0.013 0.000 1.194 271 E HN 0.604 nan 8.360 nan 0.000 0.375 272 I N 0.551 121.049 120.570 -0.120 0.000 2.761 272 I HA -0.183 3.987 4.170 -0.000 0.000 0.261 272 I C 1.913 177.977 176.117 -0.089 0.000 1.198 272 I CA 1.403 62.628 61.300 -0.125 0.000 1.482 272 I CB -0.046 37.831 38.000 -0.206 0.000 1.100 272 I HN 0.384 nan 8.210 nan 0.000 0.445 273 D N 1.423 121.778 120.400 -0.077 0.000 2.265 273 D HA -0.219 4.421 4.640 -0.000 0.000 0.208 273 D C 1.889 178.167 176.300 -0.037 0.000 0.977 273 D CA 1.117 55.083 54.000 -0.056 0.000 0.871 273 D CB -0.220 40.552 40.800 -0.046 0.000 0.925 273 D HN 0.439 nan 8.370 nan 0.000 0.485 274 A N 0.313 123.114 122.820 -0.031 0.000 2.178 274 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 274 A C 2.161 179.737 177.584 -0.014 0.000 1.157 274 A CA 0.619 52.645 52.037 -0.018 0.000 0.689 274 A CB -0.397 18.596 19.000 -0.012 0.000 0.787 274 A HN 0.330 nan 8.150 nan 0.000 0.465 275 I N -3.032 117.526 120.570 -0.020 0.000 4.530 275 I HA 0.155 4.325 4.170 -0.000 0.000 0.318 275 I C 1.690 177.800 176.117 -0.012 0.000 1.257 275 I CA 0.713 62.007 61.300 -0.010 0.000 1.301 275 I CB 0.585 38.584 38.000 -0.001 0.000 1.297 275 I HN 0.162 nan 8.210 nan 0.000 0.451 276 A N 1.181 123.985 122.820 -0.027 0.000 2.577 276 A HA 0.736 5.056 4.320 -0.000 0.000 0.280 276 A C 0.768 178.333 177.584 -0.032 0.000 1.331 276 A CA -0.032 51.987 52.037 -0.029 0.000 0.935 276 A CB -0.492 18.475 19.000 -0.056 0.000 1.082 276 A HN 0.205 nan 8.150 nan 0.000 0.525 277 A N 0.471 123.275 122.820 -0.026 0.000 2.257 277 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 277 A C 0.061 177.634 177.584 -0.018 0.000 1.201 277 A CA -0.434 51.587 52.037 -0.025 0.000 0.863 277 A CB 0.392 19.378 19.000 -0.023 0.000 1.256 277 A HN 0.410 nan 8.150 nan 0.000 0.506 278 K N -0.447 119.943 120.400 -0.018 0.000 2.328 278 K HA 0.688 5.008 4.320 -0.000 0.000 0.246 278 K C -0.462 176.131 176.600 -0.013 0.000 0.955 278 K CA -0.593 55.686 56.287 -0.013 0.000 0.817 278 K CB 1.648 34.141 32.500 -0.013 0.000 1.208 278 K HN 0.605 nan 8.250 nan 0.000 0.432 279 R N -0.242 120.252 120.500 -0.010 0.000 2.527 279 R HA 0.316 4.655 4.340 -0.000 0.000 0.243 279 R C 0.874 177.168 176.300 -0.009 0.000 1.206 279 R CA -0.345 55.749 56.100 -0.010 0.000 1.134 279 R CB 0.338 30.633 30.300 -0.009 0.000 1.347 279 R HN 0.750 nan 8.270 nan 0.000 0.580 280 T N 0.585 115.134 114.554 -0.009 0.000 2.597 280 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 280 T C 0.443 175.139 174.700 -0.008 0.000 1.053 280 T CA 2.178 64.273 62.100 -0.008 0.000 1.165 280 T CB -0.229 68.634 68.868 -0.007 0.000 0.863 280 T HN 0.738 nan 8.240 nan 0.000 0.427 281 D N -0.459 119.936 120.400 -0.007 0.000 2.429 281 D HA 0.399 5.039 4.640 -0.000 0.000 0.108 281 D C -0.249 176.047 176.300 -0.006 0.000 1.418 281 D CA 0.068 54.064 54.000 -0.006 0.000 1.442 281 D CB -0.029 40.768 40.800 -0.006 0.000 2.234 281 D HN 0.363 nan 8.370 nan 0.000 0.196 282 A N -0.140 122.677 122.820 -0.006 0.000 2.943 282 A HA 0.665 4.985 4.320 -0.000 0.000 0.327 282 A C -0.398 177.182 177.584 -0.007 0.000 1.141 282 A CA -0.427 51.606 52.037 -0.006 0.000 0.773 282 A CB -0.212 18.785 19.000 -0.006 0.000 1.143 282 A HN 0.304 nan 8.150 nan 0.000 0.463 283 L N 0.092 121.311 121.223 -0.007 0.000 3.154 283 L HA 0.120 4.459 4.340 -0.000 0.000 0.280 283 L C 1.649 178.514 176.870 -0.009 0.000 1.134 283 L CA 0.716 55.552 54.840 -0.008 0.000 1.037 283 L CB 0.149 42.203 42.059 -0.008 0.000 1.571 283 L HN 0.655 nan 8.230 nan 0.000 0.576 284 T N -1.134 113.415 114.554 -0.009 0.000 10.821 284 T HA -0.305 4.045 4.350 -0.000 0.000 0.414 284 T C 1.204 175.897 174.700 -0.010 0.000 1.476 284 T CA 1.584 63.679 62.100 -0.009 0.000 2.451 284 T CB -1.940 66.923 68.868 -0.009 0.000 2.897 284 T HN 1.013 nan 8.240 nan 0.000 1.057 285 G N 0.529 109.322 108.800 -0.011 0.000 2.698 285 G HA2 0.181 4.141 3.960 -0.000 0.000 0.233 285 G HA3 0.181 4.141 3.960 -0.000 0.000 0.233 285 G C 0.910 175.800 174.900 -0.017 0.000 1.352 285 G CA 0.583 45.675 45.100 -0.013 0.000 0.879 285 G HN 1.510 nan 8.290 nan 0.000 0.567 286 G N -0.748 108.040 108.800 -0.020 0.000 2.462 286 G HA2 0.025 3.985 3.960 -0.000 0.000 0.220 286 G HA3 0.025 3.985 3.960 -0.000 0.000 0.220 286 G C 0.877 175.763 174.900 -0.023 0.000 1.121 286 G CA 1.607 46.691 45.100 -0.026 0.000 0.758 286 G HN 0.894 nan 8.290 nan 0.000 0.559 287 D N -0.277 120.113 120.400 -0.017 0.000 2.490 287 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 287 D C 1.793 178.087 176.300 -0.009 0.000 1.248 287 D CA -0.085 53.908 54.000 -0.012 0.000 0.887 287 D CB 0.022 40.816 40.800 -0.009 0.000 0.978 287 D HN 0.266 nan 8.370 nan 0.000 0.491 288 R N 0.400 120.893 120.500 -0.012 0.000 2.148 288 R HA -0.158 4.182 4.340 -0.000 0.000 0.227 288 R C 1.807 178.104 176.300 -0.004 0.000 1.103 288 R CA 0.876 56.971 56.100 -0.008 0.000 0.983 288 R CB 0.169 30.462 30.300 -0.011 0.000 0.874 288 R HN 0.143 nan 8.270 nan 0.000 0.451 289 E N -0.097 120.100 120.200 -0.004 0.000 2.058 289 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 289 E C 1.687 178.292 176.600 0.008 0.000 0.997 289 E CA 1.917 58.319 56.400 0.004 0.000 0.801 289 E CB -0.159 29.544 29.700 0.005 0.000 0.746 289 E HN 0.125 nan 8.360 nan 0.000 0.450 290 V N 0.570 120.487 119.914 0.005 0.000 2.317 290 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 290 V C 2.404 178.502 176.094 0.006 0.000 1.065 290 V CA 2.324 64.628 62.300 0.007 0.000 1.049 290 V CB -0.771 31.053 31.823 0.003 0.000 0.651 290 V HN 0.320 nan 8.190 nan 0.000 0.450 291 Q N -0.251 119.550 119.800 0.003 0.000 2.084 291 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 291 Q C 2.365 178.367 176.000 0.003 0.000 0.978 291 Q CA 1.475 57.279 55.803 0.002 0.000 0.844 291 Q CB -0.422 28.315 28.738 -0.001 0.000 0.898 291 Q HN 0.581 nan 8.270 nan 0.000 0.426 292 R N -0.303 120.199 120.500 0.003 0.000 2.091 292 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 292 R C 2.222 178.525 176.300 0.004 0.000 1.136 292 R CA 1.729 57.831 56.100 0.003 0.000 0.959 292 R CB -0.870 29.434 30.300 0.007 0.000 0.856 292 R HN 0.300 nan 8.270 nan 0.000 0.437 293 T N 2.236 116.796 114.554 0.010 0.000 2.622 293 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 293 T C 1.823 176.529 174.700 0.011 0.000 1.047 293 T CA 1.402 63.511 62.100 0.015 0.000 1.159 293 T CB -0.374 68.507 68.868 0.022 0.000 0.863 293 T HN 0.123 nan 8.240 nan 0.000 0.422 294 L N 1.087 122.318 121.223 0.012 0.000 2.079 294 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 294 L C 2.190 179.063 176.870 0.005 0.000 1.081 294 L CA 1.748 56.597 54.840 0.016 0.000 0.752 294 L CB -0.756 41.312 42.059 0.014 0.000 0.896 294 L HN 0.189 nan 8.230 nan 0.000 0.433 295 M N -1.326 118.271 119.600 -0.005 0.000 2.086 295 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 295 M C 2.351 178.625 176.300 -0.043 0.000 1.067 295 M CA 1.698 56.987 55.300 -0.019 0.000 1.116 295 M CB -1.540 31.051 32.600 -0.016 0.000 1.348 295 M HN 0.320 nan 8.290 nan 0.000 0.407 296 Q N 1.009 120.785 119.800 -0.042 0.000 2.197 296 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 296 Q C 1.938 177.853 176.000 -0.141 0.000 0.984 296 Q CA 1.474 57.234 55.803 -0.073 0.000 0.869 296 Q CB -0.494 28.219 28.738 -0.041 0.000 0.906 296 Q HN 0.473 nan 8.270 nan 0.000 0.426 297 L N -0.763 120.403 121.223 -0.094 0.000 2.007 297 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 297 L C 1.934 178.708 176.870 -0.161 0.000 1.073 297 L CA 1.614 56.381 54.840 -0.122 0.000 0.744 297 L CB -0.661 41.421 42.059 0.038 0.000 0.898 297 L HN 0.336 nan 8.230 nan 0.000 0.435 298 L N -0.354 120.827 121.223 -0.071 0.000 2.042 298 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 298 L C 2.702 179.505 176.870 -0.111 0.000 1.076 298 L CA 1.210 56.012 54.840 -0.064 0.000 0.749 298 L CB -1.257 40.791 42.059 -0.019 0.000 0.893 298 L HN 0.428 nan 8.230 nan 0.000 0.432 299 A N 0.146 122.894 122.820 -0.120 0.000 1.849 299 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 299 A C 2.217 179.687 177.584 -0.191 0.000 1.202 299 A CA 1.862 53.824 52.037 -0.125 0.000 0.629 299 A CB -0.627 18.307 19.000 -0.111 0.000 0.834 299 A HN 0.393 nan 8.150 nan 0.000 0.447 300 E N -1.026 118.970 120.200 -0.339 0.000 2.130 300 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 300 E C 2.018 178.378 176.600 -0.400 0.000 0.998 300 E CA 1.600 57.676 56.400 -0.539 0.000 0.806 300 E CB -0.334 28.589 29.700 -1.295 0.000 0.738 300 E HN 0.725 nan 8.360 nan 0.000 0.459 301 M N 0.668 120.078 119.600 -0.317 0.000 2.077 301 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 301 M C 1.541 177.770 176.300 -0.118 0.000 1.070 301 M CA 1.467 56.667 55.300 -0.166 0.000 1.125 301 M CB 0.116 32.615 32.600 -0.169 0.000 1.339 301 M HN -0.121 nan 8.290 nan 0.000 0.409 302 D N 0.502 120.838 120.400 -0.106 0.000 2.144 302 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 302 D C 0.936 177.209 176.300 -0.046 0.000 0.984 302 D CA 1.051 55.010 54.000 -0.068 0.000 0.834 302 D CB -0.900 39.869 40.800 -0.051 0.000 0.955 302 D HN 0.452 nan 8.370 nan 0.000 0.465 303 G N 0.746 109.516 108.800 -0.049 0.000 2.469 303 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.229 303 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.229 303 G C -0.073 174.859 174.900 0.055 0.000 1.222 303 G CA -0.424 44.680 45.100 0.007 0.000 0.861 303 G HN 0.144 nan 8.290 nan 0.000 0.538 304 F N 1.351 121.280 119.950 -0.034 0.000 2.623 304 F HA 0.136 4.663 4.527 -0.000 0.000 0.381 304 F C 0.331 176.123 175.800 -0.013 0.000 1.081 304 F CA 0.977 58.964 58.000 -0.021 0.000 1.293 304 F CB 0.670 39.660 39.000 -0.016 0.000 1.006 304 F HN 0.436 nan 8.300 nan 0.000 0.578 305 D N 4.669 124.591 120.400 -0.797 0.000 2.613 305 D HA 0.389 5.029 4.640 -0.000 0.000 0.230 305 D C 0.042 176.013 176.300 -0.548 0.000 1.365 305 D CA 0.118 53.829 54.000 -0.480 0.000 0.976 305 D CB 1.477 42.143 40.800 -0.224 0.000 1.415 305 D HN 0.617 nan 8.370 nan 0.000 0.589 306 A N 4.035 126.631 122.820 -0.373 0.000 1.854 306 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 306 A C 0.896 178.399 177.584 -0.134 0.000 1.192 306 A CA 0.886 52.787 52.037 -0.226 0.000 0.611 306 A CB 0.048 19.026 19.000 -0.037 0.000 0.832 306 A HN 0.512 nan 8.150 nan 0.000 0.442 307 R N -0.048 120.397 120.500 -0.093 0.000 2.480 307 R HA 0.480 4.819 4.340 -0.000 0.000 0.306 307 R C -0.074 176.179 176.300 -0.078 0.000 0.958 307 R CA -0.227 55.832 56.100 -0.069 0.000 0.861 307 R CB -0.236 30.042 30.300 -0.037 0.000 1.171 307 R HN 0.183 nan 8.270 nan 0.000 0.445 308 G N 1.345 110.091 108.800 -0.089 0.000 2.192 308 G HA2 0.052 4.012 3.960 -0.000 0.000 0.258 308 G HA3 0.052 4.012 3.960 -0.000 0.000 0.258 308 G C -0.131 174.723 174.900 -0.077 0.000 1.185 308 G CA 0.151 45.193 45.100 -0.097 0.000 0.976 308 G HN 0.773 nan 8.290 nan 0.000 0.446 309 D N 0.681 121.043 120.400 -0.062 0.000 1.979 309 D HA -0.039 4.600 4.640 -0.000 0.000 0.399 309 D C 0.120 176.393 176.300 -0.044 0.000 1.016 309 D CA 0.255 54.227 54.000 -0.046 0.000 0.928 309 D CB 0.815 41.596 40.800 -0.032 0.000 1.739 309 D HN 0.225 nan 8.370 nan 0.000 0.537 310 V N 2.970 122.856 119.914 -0.046 0.000 2.444 310 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 310 V C -0.257 175.801 176.094 -0.058 0.000 1.022 310 V CA -0.736 61.529 62.300 -0.058 0.000 0.850 310 V CB 1.929 33.719 31.823 -0.055 0.000 0.992 310 V HN -0.107 nan 8.190 nan 0.000 0.426 311 K N 4.766 125.130 120.400 -0.059 0.000 2.221 311 K HA 0.723 5.043 4.320 -0.000 0.000 0.243 311 K C -0.985 175.591 176.600 -0.040 0.000 0.968 311 K CA -0.668 55.592 56.287 -0.046 0.000 0.846 311 K CB 2.932 35.416 32.500 -0.027 0.000 1.141 311 K HN 0.479 nan 8.250 nan 0.000 0.434 312 I N 2.470 123.030 120.570 -0.016 0.000 2.418 312 I HA 0.391 4.560 4.170 -0.000 0.000 0.287 312 I C -0.426 175.793 176.117 0.170 0.000 1.008 312 I CA -0.685 60.634 61.300 0.033 0.000 1.104 312 I CB 1.274 39.282 38.000 0.013 0.000 1.264 312 I HN 0.312 nan 8.210 nan 0.000 0.438 313 I N 5.167 125.845 120.570 0.180 0.000 2.389 313 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 313 I C 0.411 176.562 176.117 0.056 0.000 0.999 313 I CA -0.258 61.184 61.300 0.236 0.000 1.129 313 I CB 1.889 40.081 38.000 0.320 0.000 1.288 313 I HN 0.627 nan 8.210 nan 0.000 0.444 314 G N 4.169 112.969 108.800 -0.000 0.000 2.420 314 G HA2 0.822 4.782 3.960 -0.000 0.000 0.331 314 G HA3 0.822 4.782 3.960 -0.000 0.000 0.331 314 G C -1.262 173.482 174.900 -0.259 0.000 1.168 314 G CA -0.554 44.373 45.100 -0.289 0.000 0.936 314 G HN 0.736 nan 8.290 nan 0.000 0.479 315 A N 0.507 123.132 122.820 -0.323 0.000 2.413 315 A HA 0.934 5.254 4.320 -0.000 0.000 0.307 315 A C -0.293 177.244 177.584 -0.079 0.000 1.087 315 A CA -0.633 51.339 52.037 -0.109 0.000 0.750 315 A CB 2.294 21.315 19.000 0.034 0.000 1.296 315 A HN 1.267 nan 8.150 nan 0.000 0.423 316 T N -0.595 113.964 114.554 0.009 0.000 2.885 316 T HA 0.388 4.738 4.350 -0.000 0.000 0.322 316 T C -0.191 174.551 174.700 0.070 0.000 1.387 316 T CA -0.401 61.706 62.100 0.012 0.000 1.041 316 T CB 0.933 69.782 68.868 -0.030 0.000 1.287 316 T HN 0.649 nan 8.240 nan 0.000 0.491 317 N N 1.049 119.781 118.700 0.053 0.000 2.280 317 N HA 0.200 4.940 4.740 -0.000 0.000 0.192 317 N C 0.396 175.937 175.510 0.053 0.000 1.109 317 N CA -0.244 52.847 53.050 0.070 0.000 0.855 317 N CB 0.382 38.900 38.487 0.053 0.000 0.974 317 N HN 0.065 nan 8.380 nan 0.000 0.482 318 R N 0.743 121.254 120.500 0.019 0.000 2.629 318 R HA 0.293 4.633 4.340 -0.000 0.000 0.277 318 R C -2.240 174.027 176.300 -0.055 0.000 1.637 318 R CA -2.407 53.685 56.100 -0.013 0.000 1.663 318 R CB 0.374 30.666 30.300 -0.012 0.000 1.228 318 R HN -0.027 nan 8.270 nan 0.000 0.632 319 P HA -0.079 nan 4.420 nan 0.000 0.215 319 P C 0.176 177.388 177.300 -0.147 0.000 1.157 319 P CA 1.175 64.164 63.100 -0.184 0.000 0.868 319 P CB 0.385 31.836 31.700 -0.416 0.000 0.788 320 D N -0.970 119.354 120.400 -0.127 0.000 2.265 320 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 320 D C 1.734 177.994 176.300 -0.067 0.000 0.977 320 D CA 0.660 54.603 54.000 -0.094 0.000 0.871 320 D CB -0.776 39.979 40.800 -0.074 0.000 0.925 320 D HN 0.178 nan 8.370 nan 0.000 0.485 321 I N 0.289 120.822 120.570 -0.061 0.000 2.830 321 I HA -0.099 4.070 4.170 -0.000 0.000 0.263 321 I C 0.281 176.369 176.117 -0.049 0.000 1.230 321 I CA 0.208 61.481 61.300 -0.046 0.000 1.480 321 I CB 0.137 38.114 38.000 -0.038 0.000 1.095 321 I HN -0.048 nan 8.210 nan 0.000 0.455 322 L N 1.467 122.652 121.223 -0.064 0.000 2.410 322 L HA -0.000 4.339 4.340 -0.000 0.000 0.273 322 L C 0.262 177.105 176.870 -0.045 0.000 1.144 322 L CA -0.284 54.518 54.840 -0.063 0.000 0.863 322 L CB -0.022 41.984 42.059 -0.087 0.000 1.140 322 L HN 0.071 nan 8.230 nan 0.000 0.463 323 D N 5.535 125.916 120.400 -0.031 0.000 2.434 323 D HA 0.026 4.665 4.640 -0.000 0.000 0.252 323 D C -1.695 174.599 176.300 -0.010 0.000 1.185 323 D CA -1.223 52.767 54.000 -0.017 0.000 0.886 323 D CB 1.131 41.925 40.800 -0.009 0.000 1.148 323 D HN 0.221 nan 8.370 nan 0.000 0.483 324 P HA -0.007 nan 4.420 nan 0.000 0.228 324 P C 0.819 178.130 177.300 0.018 0.000 1.151 324 P CA 0.753 63.853 63.100 0.001 0.000 0.770 324 P CB 0.090 31.788 31.700 -0.003 0.000 0.786 325 A N -0.588 122.243 122.820 0.018 0.000 2.225 325 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 325 A C 1.942 179.556 177.584 0.051 0.000 1.164 325 A CA 0.988 53.041 52.037 0.027 0.000 0.710 325 A CB -1.240 17.772 19.000 0.020 0.000 0.780 325 A HN 0.178 nan 8.150 nan 0.000 0.473 326 I N -1.339 119.272 120.570 0.068 0.000 3.427 326 I HA -0.002 4.168 4.170 -0.000 0.000 0.288 326 I C 1.347 177.579 176.117 0.191 0.000 1.249 326 I CA 0.641 62.025 61.300 0.141 0.000 1.421 326 I CB 0.064 38.129 38.000 0.109 0.000 1.086 326 I HN 0.281 nan 8.210 nan 0.000 0.448 327 L N 0.030 121.321 121.223 0.113 0.000 2.554 327 L HA 0.122 4.462 4.340 -0.000 0.000 0.225 327 L C 1.575 178.491 176.870 0.076 0.000 1.104 327 L CA 0.141 55.048 54.840 0.112 0.000 0.866 327 L CB -0.194 41.908 42.059 0.072 0.000 1.047 327 L HN 0.028 nan 8.230 nan 0.000 0.468 328 R N 3.400 123.934 120.500 0.057 0.000 2.637 328 R HA 0.038 4.378 4.340 -0.000 0.000 0.331 328 R C -2.110 174.204 176.300 0.023 0.000 1.166 328 R CA -1.215 54.905 56.100 0.034 0.000 0.993 328 R CB -0.434 29.882 30.300 0.026 0.000 1.012 328 R HN 0.007 nan 8.270 nan 0.000 0.461 329 P HA -0.122 nan 4.420 nan 0.000 0.269 329 P C 0.672 177.964 177.300 -0.012 0.000 1.185 329 P CA 1.357 64.462 63.100 0.009 0.000 0.769 329 P CB 0.340 32.047 31.700 0.012 0.000 0.809 330 G N 0.755 109.537 108.800 -0.030 0.000 2.241 330 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 330 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 330 G C 0.749 175.592 174.900 -0.095 0.000 0.998 330 G CA 0.510 45.577 45.100 -0.055 0.000 0.621 330 G HN 0.614 nan 8.290 nan 0.000 0.519 331 R N -1.157 119.289 120.500 -0.090 0.000 2.328 331 R HA 0.664 5.004 4.340 -0.000 0.000 0.114 331 R C -0.311 175.822 176.300 -0.277 0.000 1.543 331 R CA -0.489 55.507 56.100 -0.174 0.000 1.352 331 R CB -0.058 30.215 30.300 -0.045 0.000 1.142 331 R HN 0.092 nan 8.270 nan 0.000 0.443 332 F N 2.280 122.238 119.950 0.014 0.000 2.350 332 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 332 F C 0.552 176.365 175.800 0.022 0.000 1.122 332 F CA -0.410 57.602 58.000 0.021 0.000 1.139 332 F CB 0.984 39.997 39.000 0.021 0.000 1.220 332 F HN 0.489 nan 8.300 nan 0.000 0.499 333 D N 0.730 121.223 120.400 0.154 0.000 2.380 333 D HA 0.007 4.647 4.640 -0.000 0.000 0.212 333 D C 0.604 176.970 176.300 0.110 0.000 1.021 333 D CA 0.277 54.342 54.000 0.108 0.000 0.884 333 D CB 0.152 40.988 40.800 0.060 0.000 1.001 333 D HN 0.165 nan 8.370 nan 0.000 0.506 334 R N 0.705 121.281 120.500 0.126 0.000 2.410 334 R HA 0.538 4.878 4.340 -0.000 0.000 0.288 334 R C -0.211 176.176 176.300 0.145 0.000 1.051 334 R CA -0.545 55.627 56.100 0.120 0.000 1.021 334 R CB 1.569 31.936 30.300 0.111 0.000 1.032 334 R HN 0.184 nan 8.270 nan 0.000 0.481 335 I N 2.501 123.158 120.570 0.146 0.000 2.420 335 I HA 0.409 4.579 4.170 -0.000 0.000 0.282 335 I C -0.092 176.161 176.117 0.228 0.000 1.019 335 I CA -0.443 60.979 61.300 0.203 0.000 1.130 335 I CB 1.200 39.325 38.000 0.210 0.000 1.262 335 I HN 0.313 nan 8.210 nan 0.000 0.454 336 I N 4.822 125.479 120.570 0.146 0.000 2.336 336 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 336 I C 0.508 176.489 176.117 -0.226 0.000 0.991 336 I CA -0.421 60.890 61.300 0.018 0.000 1.227 336 I CB 1.348 39.357 38.000 0.014 0.000 1.366 336 I HN 0.680 nan 8.210 nan 0.000 0.466 337 E N 5.964 125.874 120.200 -0.483 0.000 2.360 337 E HA 0.245 4.594 4.350 -0.000 0.000 0.269 337 E C -1.166 175.165 176.600 -0.448 0.000 1.022 337 E CA -0.348 55.449 56.400 -1.007 0.000 0.887 337 E CB 0.999 30.229 29.700 -0.784 0.000 0.990 337 E HN 0.406 nan 8.360 nan 0.000 0.426 338 V N 7.704 127.388 119.914 -0.383 0.000 2.315 338 V HA 0.289 4.409 4.120 -0.000 0.000 0.265 338 V C -2.081 173.945 176.094 -0.114 0.000 1.019 338 V CA -1.325 60.878 62.300 -0.162 0.000 0.824 338 V CB 0.511 32.287 31.823 -0.079 0.000 1.072 338 V HN 0.687 nan 8.190 nan 0.000 0.448 339 P HA 0.440 nan 4.420 nan 0.000 0.302 339 P C -0.121 177.170 177.300 -0.016 0.000 1.307 339 P CA -0.389 62.682 63.100 -0.048 0.000 0.754 339 P CB 1.219 32.894 31.700 -0.042 0.000 1.298 340 A N 0.758 123.578 122.820 0.000 0.000 2.498 340 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 340 A C -1.782 175.804 177.584 0.003 0.000 1.068 340 A CA -0.859 51.182 52.037 0.007 0.000 0.766 340 A CB -1.529 17.479 19.000 0.013 0.000 1.003 340 A HN 0.424 nan 8.150 nan 0.000 0.497 341 P HA 0.195 nan 4.420 nan 0.000 0.275 341 P C -0.789 176.513 177.300 0.004 0.000 1.227 341 P CA -0.327 62.776 63.100 0.005 0.000 0.781 341 P CB 0.740 32.446 31.700 0.011 0.000 0.906 342 D N 0.746 121.147 120.400 0.001 0.000 2.393 342 D HA -0.031 4.609 4.640 -0.000 0.000 0.246 342 D C 1.145 177.445 176.300 0.000 0.000 1.275 342 D CA -0.359 53.642 54.000 0.001 0.000 0.979 342 D CB 0.351 41.151 40.800 -0.001 0.000 1.101 342 D HN 0.478 nan 8.370 nan 0.000 0.505 343 E N -0.387 119.813 120.200 -0.001 0.000 2.085 343 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 343 E C 1.663 178.259 176.600 -0.006 0.000 0.994 343 E CA 1.289 57.687 56.400 -0.003 0.000 0.801 343 E CB 0.130 29.827 29.700 -0.005 0.000 0.743 343 E HN 0.384 nan 8.360 nan 0.000 0.453 344 K N -0.294 120.102 120.400 -0.006 0.000 1.991 344 K HA -0.140 4.179 4.320 -0.000 0.000 0.212 344 K C 2.332 178.928 176.600 -0.007 0.000 1.049 344 K CA 1.325 57.608 56.287 -0.008 0.000 0.932 344 K CB -0.811 31.685 32.500 -0.007 0.000 0.717 344 K HN 0.204 nan 8.250 nan 0.000 0.441 345 G N 1.950 110.747 108.800 -0.004 0.000 2.476 345 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 345 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 345 G C 1.664 176.566 174.900 0.003 0.000 1.164 345 G CA 0.859 45.958 45.100 -0.001 0.000 0.768 345 G HN 0.248 nan 8.290 nan 0.000 0.560 346 R N -0.708 119.795 120.500 0.004 0.000 2.094 346 R HA -0.099 4.240 4.340 -0.000 0.000 0.239 346 R C 2.549 178.851 176.300 0.004 0.000 1.137 346 R CA 1.515 57.620 56.100 0.009 0.000 0.943 346 R CB -0.663 29.640 30.300 0.005 0.000 0.850 346 R HN 0.377 nan 8.270 nan 0.000 0.433 347 L N 1.859 123.077 121.223 -0.008 0.000 2.013 347 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 347 L C 1.830 178.691 176.870 -0.015 0.000 1.073 347 L CA 1.888 56.717 54.840 -0.019 0.000 0.753 347 L CB -0.495 41.551 42.059 -0.023 0.000 0.890 347 L HN 0.212 nan 8.230 nan 0.000 0.432 348 E N -0.472 119.721 120.200 -0.011 0.000 2.058 348 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 348 E C 2.252 178.843 176.600 -0.014 0.000 0.997 348 E CA 1.817 58.208 56.400 -0.015 0.000 0.801 348 E CB -0.393 29.299 29.700 -0.013 0.000 0.746 348 E HN 0.573 nan 8.360 nan 0.000 0.450 349 I N 1.185 121.758 120.570 0.005 0.000 2.208 349 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 349 I C 2.420 178.577 176.117 0.066 0.000 1.097 349 I CA 1.052 62.370 61.300 0.030 0.000 1.363 349 I CB -0.214 37.835 38.000 0.081 0.000 1.051 349 I HN 0.084 nan 8.210 nan 0.000 0.413 350 L N 0.317 121.572 121.223 0.054 0.000 2.141 350 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 350 L C 2.556 179.441 176.870 0.026 0.000 1.094 350 L CA 1.334 56.205 54.840 0.052 0.000 0.763 350 L CB -0.459 41.591 42.059 -0.015 0.000 0.908 350 L HN 0.222 nan 8.230 nan 0.000 0.437 351 K N 0.126 120.522 120.400 -0.007 0.000 2.031 351 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 351 K C 2.071 178.657 176.600 -0.022 0.000 1.049 351 K CA 1.164 57.441 56.287 -0.016 0.000 0.939 351 K CB -0.171 32.314 32.500 -0.025 0.000 0.717 351 K HN 0.236 nan 8.250 nan 0.000 0.438 352 I N 0.747 121.279 120.570 -0.064 0.000 2.118 352 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 352 I C 1.989 178.007 176.117 -0.165 0.000 1.070 352 I CA 1.665 62.874 61.300 -0.151 0.000 1.327 352 I CB -0.399 37.436 38.000 -0.274 0.000 1.034 352 I HN 0.258 nan 8.210 nan 0.000 0.405 353 H N -0.572 118.509 119.070 0.018 0.000 2.546 353 H HA -0.071 4.485 4.556 -0.000 0.000 0.277 353 H C 2.108 177.466 175.328 0.050 0.000 1.004 353 H CA 1.504 57.569 56.048 0.030 0.000 1.231 353 H CB 0.099 29.883 29.762 0.036 0.000 1.382 353 H HN 0.433 nan 8.280 nan 0.000 0.580 354 T N -2.231 112.406 114.554 0.138 0.000 3.037 354 T HA -0.030 4.320 4.350 -0.000 0.000 0.251 354 T C 1.861 176.612 174.700 0.084 0.000 1.079 354 T CA -0.197 61.984 62.100 0.136 0.000 1.067 354 T CB 0.121 69.071 68.868 0.136 0.000 0.948 354 T HN 0.249 nan 8.240 nan 0.000 0.496 355 R N 1.690 122.217 120.500 0.046 0.000 2.226 355 R HA -0.092 4.248 4.340 -0.000 0.000 0.246 355 R C 1.661 177.979 176.300 0.031 0.000 1.161 355 R CA 1.242 57.357 56.100 0.024 0.000 0.997 355 R CB -0.170 30.128 30.300 -0.003 0.000 0.870 355 R HN 0.342 nan 8.270 nan 0.000 0.465 356 K N 0.205 120.631 120.400 0.044 0.000 2.358 356 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 356 K C 0.080 176.709 176.600 0.048 0.000 1.025 356 K CA -0.067 56.243 56.287 0.039 0.000 1.104 356 K CB 0.465 32.985 32.500 0.034 0.000 0.855 356 K HN 0.266 nan 8.250 nan 0.000 0.531 357 M N -0.640 119.001 119.600 0.067 0.000 2.383 357 M HA 0.362 4.841 4.480 -0.000 0.000 0.325 357 M C -0.676 175.675 176.300 0.086 0.000 1.092 357 M CA -0.826 54.519 55.300 0.074 0.000 0.961 357 M CB 1.397 34.048 32.600 0.086 0.000 1.672 357 M HN -0.283 nan 8.290 nan 0.000 0.438 358 N N 3.447 122.195 118.700 0.081 0.000 2.400 358 N HA 0.269 5.009 4.740 -0.000 0.000 0.278 358 N C -1.490 174.101 175.510 0.135 0.000 1.247 358 N CA 0.148 53.255 53.050 0.096 0.000 0.970 358 N CB 0.029 38.577 38.487 0.101 0.000 1.312 358 N HN 0.689 nan 8.380 nan 0.000 0.488 359 L N 2.155 123.458 121.223 0.133 0.000 2.325 359 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 359 L C 0.893 177.859 176.870 0.160 0.000 1.054 359 L CA -1.016 53.928 54.840 0.173 0.000 0.804 359 L CB 1.241 43.394 42.059 0.157 0.000 1.200 359 L HN 0.476 nan 8.230 nan 0.000 0.436 360 A N 2.264 125.207 122.820 0.206 0.000 2.409 360 A HA 0.037 4.356 4.320 -0.000 0.000 0.246 360 A C 1.026 178.673 177.584 0.105 0.000 1.099 360 A CA -0.034 52.110 52.037 0.179 0.000 0.789 360 A CB 0.276 19.418 19.000 0.237 0.000 1.053 360 A HN 0.841 nan 8.150 nan 0.000 0.503 361 E N -0.217 120.022 120.200 0.064 0.000 2.299 361 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 361 E C 1.013 177.637 176.600 0.040 0.000 0.998 361 E CA 1.197 57.619 56.400 0.036 0.000 0.851 361 E CB -0.050 29.657 29.700 0.012 0.000 0.795 361 E HN 0.846 nan 8.360 nan 0.000 0.492 362 D N -0.724 119.711 120.400 0.059 0.000 2.347 362 D HA -0.075 4.565 4.640 -0.000 0.000 0.215 362 D C 0.636 176.968 176.300 0.054 0.000 0.976 362 D CA 0.051 54.082 54.000 0.053 0.000 0.884 362 D CB -0.146 40.692 40.800 0.063 0.000 0.915 362 D HN -0.180 nan 8.370 nan 0.000 0.526 363 V N 1.774 121.731 119.914 0.072 0.000 2.425 363 V HA 0.004 4.124 4.120 -0.000 0.000 0.276 363 V C 0.307 176.383 176.094 -0.030 0.000 1.017 363 V CA -0.149 62.182 62.300 0.052 0.000 1.062 363 V CB -0.414 31.472 31.823 0.105 0.000 0.997 363 V HN 0.235 nan 8.190 nan 0.000 0.476 364 N N 5.326 123.992 118.700 -0.055 0.000 2.501 364 N HA 0.319 5.059 4.740 -0.000 0.000 0.245 364 N C 0.519 175.950 175.510 -0.131 0.000 0.974 364 N CA -0.366 52.641 53.050 -0.073 0.000 0.941 364 N CB 1.342 39.806 38.487 -0.039 0.000 1.122 364 N HN 0.565 nan 8.380 nan 0.000 0.507 365 L N 2.025 123.160 121.223 -0.147 0.000 2.240 365 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 365 L C 1.417 178.222 176.870 -0.109 0.000 1.106 365 L CA 0.600 55.334 54.840 -0.177 0.000 0.793 365 L CB 0.025 41.988 42.059 -0.161 0.000 0.927 365 L HN 0.474 nan 8.230 nan 0.000 0.446 366 E N 0.241 120.397 120.200 -0.073 0.000 2.160 366 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 366 E C 1.883 178.456 176.600 -0.045 0.000 0.991 366 E CA 1.200 57.571 56.400 -0.049 0.000 0.810 366 E CB 0.026 29.705 29.700 -0.035 0.000 0.742 366 E HN 0.347 nan 8.360 nan 0.000 0.466 367 E N 0.141 120.310 120.200 -0.052 0.000 2.051 367 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 367 E C 1.795 178.370 176.600 -0.041 0.000 0.979 367 E CA 0.968 57.345 56.400 -0.039 0.000 0.803 367 E CB -0.241 29.439 29.700 -0.034 0.000 0.761 367 E HN 0.299 nan 8.360 nan 0.000 0.451 368 I N 0.827 121.355 120.570 -0.070 0.000 2.315 368 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 368 I C 2.437 178.531 176.117 -0.038 0.000 1.117 368 I CA 0.956 62.219 61.300 -0.061 0.000 1.404 368 I CB -0.487 37.436 38.000 -0.129 0.000 1.071 368 I HN 0.209 nan 8.210 nan 0.000 0.419 369 A N 0.896 123.689 122.820 -0.045 0.000 1.884 369 A HA -0.330 3.989 4.320 -0.000 0.000 0.219 369 A C 2.328 179.903 177.584 -0.014 0.000 1.197 369 A CA 2.319 54.341 52.037 -0.025 0.000 0.637 369 A CB -0.677 18.307 19.000 -0.027 0.000 0.827 369 A HN 0.314 nan 8.150 nan 0.000 0.450 370 K N -1.655 118.736 120.400 -0.017 0.000 2.281 370 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 370 K C 1.812 178.410 176.600 -0.004 0.000 1.046 370 K CA 1.537 57.818 56.287 -0.009 0.000 0.938 370 K CB -0.175 32.319 32.500 -0.011 0.000 0.737 370 K HN 0.530 nan 8.250 nan 0.000 0.458 371 M N -0.391 119.207 119.600 -0.004 0.000 2.502 371 M HA -0.016 4.464 4.480 -0.000 0.000 0.243 371 M C 0.025 176.331 176.300 0.009 0.000 1.130 371 M CA 0.732 56.035 55.300 0.004 0.000 1.055 371 M CB 0.819 33.423 32.600 0.008 0.000 1.457 371 M HN 0.003 nan 8.290 nan 0.000 0.488 372 T N -2.091 112.467 114.554 0.007 0.000 3.415 372 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 372 T C -0.099 174.607 174.700 0.010 0.000 1.007 372 T CA -0.612 61.495 62.100 0.011 0.000 0.958 372 T CB -0.100 68.777 68.868 0.015 0.000 1.171 372 T HN 0.073 nan 8.240 nan 0.000 0.500 373 E N 1.422 121.627 120.200 0.008 0.000 2.534 373 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 373 E C 1.428 178.034 176.600 0.010 0.000 0.981 373 E CA 1.498 57.903 56.400 0.008 0.000 0.948 373 E CB 0.331 30.035 29.700 0.007 0.000 0.934 373 E HN 0.722 nan 8.360 nan 0.000 0.459 374 G N 1.924 110.731 108.800 0.011 0.000 2.184 374 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 374 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 374 G C 0.452 175.360 174.900 0.013 0.000 0.975 374 G CA 0.304 45.411 45.100 0.012 0.000 0.642 374 G HN 0.579 nan 8.290 nan 0.000 0.536 375 C N 0.426 119.734 119.300 0.013 0.000 2.459 375 C HA 0.716 5.176 4.460 -0.000 0.000 0.374 375 C C 1.121 176.120 174.990 0.016 0.000 1.241 375 C CA -0.006 59.020 59.018 0.015 0.000 2.352 375 C CB 0.997 28.747 27.740 0.016 0.000 2.490 375 C HN 1.048 nan 8.230 nan 0.000 0.583 376 V N 1.972 121.896 119.914 0.016 0.000 2.881 376 V HA 0.785 4.904 4.120 -0.000 0.000 0.316 376 V C 0.997 177.104 176.094 0.022 0.000 1.070 376 V CA 0.191 62.502 62.300 0.019 0.000 0.976 376 V CB 0.909 32.743 31.823 0.019 0.000 1.038 376 V HN 1.004 nan 8.190 nan 0.000 0.446 377 G N 1.522 110.341 108.800 0.032 0.000 2.624 377 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.221 377 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.221 377 G C 1.493 176.404 174.900 0.017 0.000 1.169 377 G CA 1.907 47.037 45.100 0.050 0.000 0.771 377 G HN 1.647 nan 8.290 nan 0.000 0.598 378 A N 0.454 123.276 122.820 0.003 0.000 1.940 378 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 378 A C 2.214 179.772 177.584 -0.042 0.000 1.176 378 A CA 2.146 54.167 52.037 -0.027 0.000 0.631 378 A CB -0.392 18.603 19.000 -0.009 0.000 0.814 378 A HN 0.528 nan 8.150 nan 0.000 0.446 379 E N -0.304 119.885 120.200 -0.018 0.000 2.072 379 E HA -0.055 4.294 4.350 -0.000 0.000 0.190 379 E C 1.960 178.550 176.600 -0.016 0.000 0.982 379 E CA 0.881 57.273 56.400 -0.014 0.000 0.803 379 E CB -0.235 29.466 29.700 0.002 0.000 0.755 379 E HN 0.636 nan 8.360 nan 0.000 0.453 380 L N 1.091 122.309 121.223 -0.008 0.000 2.017 380 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 380 L C 2.614 179.457 176.870 -0.044 0.000 1.073 380 L CA 0.970 55.815 54.840 0.008 0.000 0.745 380 L CB -0.527 41.557 42.059 0.043 0.000 0.894 380 L HN 0.035 nan 8.230 nan 0.000 0.432 381 K N 0.641 120.929 120.400 -0.187 0.000 2.044 381 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 381 K C 2.123 178.619 176.600 -0.173 0.000 1.049 381 K CA 1.800 57.853 56.287 -0.391 0.000 0.927 381 K CB -0.306 31.853 32.500 -0.567 0.000 0.713 381 K HN 0.308 nan 8.250 nan 0.000 0.443 382 A N 1.258 124.013 122.820 -0.109 0.000 1.883 382 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 382 A C 2.356 179.919 177.584 -0.036 0.000 1.186 382 A CA 1.662 53.660 52.037 -0.064 0.000 0.624 382 A CB -0.590 18.384 19.000 -0.043 0.000 0.822 382 A HN 0.320 nan 8.150 nan 0.000 0.444 383 I N -0.673 119.894 120.570 -0.004 0.000 2.127 383 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 383 I C 2.539 178.689 176.117 0.055 0.000 1.075 383 I CA 1.359 62.683 61.300 0.041 0.000 1.334 383 I CB -0.451 37.605 38.000 0.093 0.000 1.040 383 I HN 0.397 nan 8.210 nan 0.000 0.405 384 C N 0.364 119.724 119.300 0.100 0.000 2.403 384 C HA -0.180 4.280 4.460 -0.000 0.000 0.279 384 C C 2.936 177.917 174.990 -0.016 0.000 1.269 384 C CA 1.836 60.937 59.018 0.138 0.000 1.774 384 C CB -1.398 26.437 27.740 0.159 0.000 1.993 384 C HN 0.656 nan 8.230 nan 0.000 0.496 385 T N -2.728 111.799 114.554 -0.044 0.000 3.081 385 T HA 0.039 4.388 4.350 -0.000 0.000 0.250 385 T C 1.529 176.176 174.700 -0.089 0.000 1.100 385 T CA 0.637 62.698 62.100 -0.065 0.000 1.038 385 T CB -0.204 68.632 68.868 -0.053 0.000 0.962 385 T HN 0.422 nan 8.240 nan 0.000 0.516 386 E N 1.239 121.383 120.200 -0.094 0.000 2.122 386 E HA 0.188 4.538 4.350 -0.000 0.000 0.190 386 E C 2.453 178.954 176.600 -0.166 0.000 0.977 386 E CA 0.955 57.294 56.400 -0.102 0.000 0.820 386 E CB -0.242 29.416 29.700 -0.070 0.000 0.770 386 E HN 0.633 nan 8.360 nan 0.000 0.462 387 A N 0.820 123.479 122.820 -0.269 0.000 1.908 387 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 387 A C 2.422 179.780 177.584 -0.376 0.000 1.181 387 A CA 2.037 53.781 52.037 -0.488 0.000 0.627 387 A CB -1.076 17.208 19.000 -1.194 0.000 0.818 387 A HN 0.342 nan 8.150 nan 0.000 0.445 388 G N -1.399 107.234 108.800 -0.279 0.000 2.422 388 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 388 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 388 G C 1.458 176.272 174.900 -0.143 0.000 1.140 388 G CA 1.183 46.174 45.100 -0.181 0.000 0.775 388 G HN 0.327 nan 8.290 nan 0.000 0.545 389 M N 0.972 120.494 119.600 -0.130 0.000 2.175 389 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 389 M C 2.218 178.454 176.300 -0.107 0.000 1.063 389 M CA 0.631 55.871 55.300 -0.100 0.000 1.119 389 M CB -1.099 31.452 32.600 -0.082 0.000 1.377 389 M HN 0.127 nan 8.290 nan 0.000 0.415 390 N N 0.910 119.531 118.700 -0.132 0.000 2.069 390 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 390 N C 1.740 177.166 175.510 -0.140 0.000 1.031 390 N CA 1.817 54.791 53.050 -0.127 0.000 0.852 390 N CB -0.378 38.024 38.487 -0.141 0.000 1.018 390 N HN 0.345 nan 8.380 nan 0.000 0.423 391 A N 1.792 124.508 122.820 -0.173 0.000 1.865 391 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 391 A C 2.187 179.677 177.584 -0.158 0.000 1.191 391 A CA 1.005 52.923 52.037 -0.198 0.000 0.623 391 A CB -0.614 18.254 19.000 -0.220 0.000 0.826 391 A HN 0.152 nan 8.150 nan 0.000 0.444 392 I N -0.190 120.308 120.570 -0.120 0.000 2.194 392 I HA -0.249 3.921 4.170 -0.000 0.000 0.246 392 I C 2.407 178.477 176.117 -0.079 0.000 1.093 392 I CA 1.607 62.855 61.300 -0.088 0.000 1.355 392 I CB -1.136 36.823 38.000 -0.069 0.000 1.046 392 I HN 0.373 nan 8.210 nan 0.000 0.413 393 R N 0.219 120.670 120.500 -0.081 0.000 2.341 393 R HA -0.141 4.199 4.340 -0.000 0.000 0.213 393 R C 1.142 177.403 176.300 -0.065 0.000 1.082 393 R CA 0.654 56.714 56.100 -0.066 0.000 1.017 393 R CB -0.070 30.192 30.300 -0.064 0.000 0.860 393 R HN 0.415 nan 8.270 nan 0.000 0.473 394 E N -0.166 119.984 120.200 -0.084 0.000 2.603 394 E HA 0.168 4.518 4.350 -0.000 0.000 0.211 394 E C -0.051 176.503 176.600 -0.076 0.000 0.995 394 E CA -0.119 56.233 56.400 -0.079 0.000 0.990 394 E CB 0.510 30.149 29.700 -0.101 0.000 1.036 394 E HN 0.110 nan 8.360 nan 0.000 0.475 395 L N 0.049 121.229 121.223 -0.071 0.000 4.625 395 L HA -0.341 3.999 4.340 -0.000 0.000 0.428 395 L C 0.583 177.416 176.870 -0.061 0.000 1.129 395 L CA 0.688 55.497 54.840 -0.052 0.000 0.978 395 L CB -1.158 40.884 42.059 -0.029 0.000 2.043 395 L HN 0.199 nan 8.230 nan 0.000 0.847 396 R N 0.021 120.445 120.500 -0.127 0.000 2.584 396 R HA 0.228 4.568 4.340 -0.000 0.000 0.253 396 R C 1.019 177.237 176.300 -0.137 0.000 1.251 396 R CA 0.504 56.482 56.100 -0.203 0.000 1.129 396 R CB 0.265 30.250 30.300 -0.524 0.000 1.239 396 R HN 0.132 nan 8.270 nan 0.000 0.595 397 D N -1.614 118.723 120.400 -0.106 0.000 2.480 397 D HA 0.062 4.702 4.640 -0.000 0.000 0.276 397 D C -1.462 174.959 176.300 0.202 0.000 1.294 397 D CA -0.092 53.975 54.000 0.112 0.000 0.829 397 D CB 0.456 41.408 40.800 0.253 0.000 1.242 397 D HN 0.430 nan 8.370 nan 0.000 0.513 398 Y N -1.499 118.798 120.300 -0.005 0.000 2.519 398 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 398 Y C -1.252 174.646 175.900 -0.004 0.000 1.089 398 Y CA -1.546 56.557 58.100 0.005 0.000 1.025 398 Y CB 1.021 39.489 38.460 0.014 0.000 1.318 398 Y HN -0.273 nan 8.280 nan 0.000 0.452 399 V N 2.481 122.442 119.914 0.077 0.000 2.472 399 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 399 V C -0.048 176.105 176.094 0.097 0.000 1.037 399 V CA -0.467 61.815 62.300 -0.031 0.000 0.908 399 V CB 1.546 33.297 31.823 -0.120 0.000 0.985 399 V HN 0.975 nan 8.190 nan 0.000 0.454 400 T N 4.393 118.970 114.554 0.038 0.000 2.934 400 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 400 T C 1.123 175.958 174.700 0.226 0.000 1.005 400 T CA -0.642 61.536 62.100 0.130 0.000 1.041 400 T CB 1.241 70.146 68.868 0.061 0.000 1.042 400 T HN 0.464 nan 8.240 nan 0.000 0.505 401 M N 1.064 120.794 119.600 0.218 0.000 2.195 401 M HA -0.109 4.370 4.480 -0.000 0.000 0.260 401 M C 1.543 177.960 176.300 0.195 0.000 1.066 401 M CA 1.514 56.950 55.300 0.227 0.000 1.089 401 M CB -1.109 31.561 32.600 0.117 0.000 1.377 401 M HN 0.730 nan 8.290 nan 0.000 0.411 402 D N -0.292 120.177 120.400 0.116 0.000 2.194 402 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 402 D C 1.361 177.682 176.300 0.035 0.000 0.964 402 D CA 0.851 54.892 54.000 0.068 0.000 0.846 402 D CB 0.239 41.062 40.800 0.038 0.000 0.962 402 D HN 0.245 nan 8.370 nan 0.000 0.490 403 D N -0.215 120.178 120.400 -0.012 0.000 2.104 403 D HA -0.194 4.445 4.640 -0.000 0.000 0.194 403 D C 1.841 178.074 176.300 -0.111 0.000 0.994 403 D CA 0.866 54.795 54.000 -0.118 0.000 0.830 403 D CB -0.451 40.198 40.800 -0.251 0.000 0.959 403 D HN 0.331 nan 8.370 nan 0.000 0.452 404 F N 1.167 121.114 119.950 -0.006 0.000 2.134 404 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 404 F C 2.675 178.473 175.800 -0.003 0.000 1.097 404 F CA 1.050 59.049 58.000 -0.002 0.000 1.264 404 F CB -0.072 38.931 39.000 0.005 0.000 1.001 404 F HN -0.171 nan 8.300 nan 0.000 0.479 405 R N 0.457 121.062 120.500 0.176 0.000 2.091 405 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 405 R C 2.081 178.417 176.300 0.059 0.000 1.136 405 R CA 1.520 57.680 56.100 0.100 0.000 0.959 405 R CB -0.370 29.972 30.300 0.070 0.000 0.856 405 R HN 0.330 nan 8.270 nan 0.000 0.437 406 K N 0.066 120.485 120.400 0.032 0.000 2.103 406 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 406 K C 2.185 178.787 176.600 0.003 0.000 1.052 406 K CA 1.121 57.412 56.287 0.007 0.000 0.945 406 K CB -0.109 32.381 32.500 -0.016 0.000 0.722 406 K HN 0.113 nan 8.250 nan 0.000 0.443 407 A N 1.488 124.307 122.820 -0.002 0.000 1.908 407 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 407 A C 2.445 180.047 177.584 0.029 0.000 1.181 407 A CA 1.550 53.586 52.037 -0.002 0.000 0.627 407 A CB -0.792 18.197 19.000 -0.019 0.000 0.818 407 A HN 0.055 nan 8.150 nan 0.000 0.445 408 V N -0.161 119.789 119.914 0.060 0.000 2.233 408 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 408 V C 2.449 178.562 176.094 0.030 0.000 1.050 408 V CA 2.548 64.880 62.300 0.052 0.000 1.010 408 V CB -0.990 30.870 31.823 0.062 0.000 0.637 408 V HN 0.742 nan 8.190 nan 0.000 0.444 409 E N 0.432 120.647 120.200 0.026 0.000 2.181 409 E HA -0.365 3.985 4.350 -0.000 0.000 0.225 409 E C 2.139 178.745 176.600 0.010 0.000 1.073 409 E CA 2.740 59.149 56.400 0.015 0.000 0.916 409 E CB -0.335 29.372 29.700 0.011 0.000 0.793 409 E HN 0.589 nan 8.360 nan 0.000 0.472 410 K N -0.559 119.845 120.400 0.006 0.000 1.973 410 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 410 K C 2.137 178.738 176.600 0.002 0.000 1.045 410 K CA 1.586 57.873 56.287 -0.000 0.000 0.937 410 K CB -0.354 32.141 32.500 -0.008 0.000 0.721 410 K HN 0.121 nan 8.250 nan 0.000 0.438 411 I N 1.366 121.939 120.570 0.005 0.000 2.248 411 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 411 I C 2.262 178.384 176.117 0.008 0.000 1.107 411 I CA 1.276 62.580 61.300 0.005 0.000 1.373 411 I CB -0.207 37.798 38.000 0.009 0.000 1.055 411 I HN 0.360 nan 8.210 nan 0.000 0.418 412 M N -0.963 118.644 119.600 0.011 0.000 2.099 412 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 412 M C 2.296 178.601 176.300 0.008 0.000 1.067 412 M CA 1.511 56.818 55.300 0.011 0.000 1.124 412 M CB -1.128 31.480 32.600 0.013 0.000 1.353 412 M HN 0.130 nan 8.290 nan 0.000 0.410 413 E N 0.749 120.952 120.200 0.006 0.000 2.023 413 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 413 E C 1.919 178.521 176.600 0.003 0.000 1.003 413 E CA 1.586 57.988 56.400 0.004 0.000 0.809 413 E CB -0.228 29.474 29.700 0.003 0.000 0.755 413 E HN 0.305 nan 8.360 nan 0.000 0.449 414 K N 0.292 120.694 120.400 0.002 0.000 2.144 414 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 414 K C 2.077 178.679 176.600 0.003 0.000 1.047 414 K CA 1.980 58.268 56.287 0.001 0.000 0.927 414 K CB -0.115 32.385 32.500 -0.000 0.000 0.716 414 K HN -0.038 nan 8.250 nan 0.000 0.454 415 K N 0.721 121.124 120.400 0.005 0.000 2.062 415 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 415 K C 0.054 176.658 176.600 0.007 0.000 1.051 415 K CA 0.997 57.288 56.287 0.007 0.000 0.941 415 K CB 0.216 32.721 32.500 0.008 0.000 0.719 415 K HN -0.013 nan 8.250 nan 0.000 0.440 416 K N 2.244 122.648 120.400 0.006 0.000 2.449 416 K HA 0.075 4.395 4.320 -0.000 0.000 0.237 416 K C -0.830 175.773 176.600 0.005 0.000 1.265 416 K CA -0.216 56.075 56.287 0.006 0.000 1.193 416 K CB 0.449 32.952 32.500 0.006 0.000 1.515 416 K HN -0.046 nan 8.250 nan 0.000 0.259 417 V N 2.763 122.680 119.914 0.005 0.000 2.382 417 V HA -0.044 4.076 4.120 -0.000 0.000 0.250 417 V C 1.119 177.215 176.094 0.005 0.000 1.069 417 V CA 0.272 62.575 62.300 0.005 0.000 1.130 417 V CB -1.089 30.737 31.823 0.005 0.000 1.165 417 V HN 0.562 nan 8.190 nan 0.000 0.483 418 K N 0.000 120.402 120.400 0.004 0.000 2.780 418 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 418 K CA 0.000 56.289 56.287 0.004 0.000 0.838 418 K CB 0.000 32.502 32.500 0.003 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543