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 1ixz_1_A DATA FIRST_RESID 148 DATA SEQUENCE TEAPKVTFKD VAGAEEAKEE LKEIVEFLKN PSRFHEMGAR IPKGVLLVGP DATA SEQUENCE PGVGKTHLAR AVAGEARVPF ITASGSDFVE MFVGVGAARV RDLFETAKRH DATA SEQUENCE APCIVFIDEI DAVGRXXXXX XXXXNDEREQ TLNQLLVEMD GFEKDTAIVV DATA SEQUENCE MAATNRPDIL DPALLRPGRF DRQIAIDAPD VKGREQILRI HARGKPLAED DATA SEQUENCE VDLALLAKRT PGFVGADLEN LLNEAALLAA REGRRKITMK DLEEAS 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 148 T HA 0.000 nan 4.350 nan 0.000 0.228 148 T C 0.000 174.654 174.700 -0.076 0.000 1.109 148 T CA 0.000 62.008 62.100 -0.154 0.000 1.349 148 T CB 0.000 68.808 68.868 -0.099 0.000 0.612 149 E N 1.326 121.496 120.200 -0.051 0.000 2.130 149 E HA 0.815 5.165 4.350 0.000 0.000 0.284 149 E C 0.350 176.937 176.600 -0.021 0.000 1.018 149 E CA -0.259 56.122 56.400 -0.031 0.000 0.817 149 E CB 0.483 30.169 29.700 -0.023 0.000 1.078 149 E HN 1.389 nan 8.360 nan 0.000 0.396 150 A N 4.288 127.094 122.820 -0.025 0.000 2.466 150 A HA 0.504 4.824 4.320 0.000 0.000 0.238 150 A C -1.878 175.684 177.584 -0.036 0.000 1.074 150 A CA -0.714 51.309 52.037 -0.023 0.000 0.774 150 A CB -0.321 18.652 19.000 -0.044 0.000 1.015 150 A HN 0.605 nan 8.150 nan 0.000 0.498 151 P HA 0.287 nan 4.420 nan 0.000 0.270 151 P C 0.929 178.177 177.300 -0.087 0.000 1.227 151 P CA 0.673 63.721 63.100 -0.086 0.000 0.788 151 P CB 0.402 31.985 31.700 -0.195 0.000 0.926 152 K N 0.280 120.637 120.400 -0.072 0.000 2.323 152 K HA 0.120 4.440 4.320 0.000 0.000 0.197 152 K C 0.827 177.385 176.600 -0.070 0.000 1.043 152 K CA 0.633 56.885 56.287 -0.059 0.000 0.997 152 K CB -0.732 31.746 32.500 -0.036 0.000 0.807 152 K HN 0.320 nan 8.250 nan 0.000 0.497 153 V N 3.013 122.871 119.914 -0.094 0.000 2.655 153 V HA 0.315 4.435 4.120 0.000 0.000 0.300 153 V C 0.733 176.743 176.094 -0.139 0.000 1.044 153 V CA 0.331 62.566 62.300 -0.108 0.000 1.095 153 V CB 0.857 32.578 31.823 -0.171 0.000 0.952 153 V HN 0.718 nan 8.190 nan 0.000 0.485 154 T N 0.877 115.377 114.554 -0.089 0.000 2.864 154 T HA 0.491 4.841 4.350 0.000 0.000 0.289 154 T C 0.749 175.493 174.700 0.073 0.000 1.082 154 T CA -0.625 61.429 62.100 -0.078 0.000 1.009 154 T CB 1.079 69.896 68.868 -0.084 0.000 1.234 154 T HN 0.238 nan 8.240 nan 0.000 0.526 155 F N 1.289 121.178 119.950 -0.101 0.000 2.192 155 F HA -0.111 4.416 4.527 0.000 0.000 0.301 155 F C 2.625 178.394 175.800 -0.051 0.000 1.079 155 F CA 1.119 59.071 58.000 -0.080 0.000 1.303 155 F CB -0.069 38.898 39.000 -0.055 0.000 1.024 155 F HN 0.647 nan 8.300 nan 0.000 0.494 156 K N -0.358 120.132 120.400 0.149 0.000 2.442 156 K HA -0.127 4.193 4.320 0.000 0.000 0.198 156 K C 0.347 176.982 176.600 0.059 0.000 1.042 156 K CA 1.429 57.763 56.287 0.079 0.000 0.958 156 K CB -0.178 32.352 32.500 0.049 0.000 0.766 156 K HN 0.168 nan 8.250 nan 0.000 0.474 157 D N 1.133 121.572 120.400 0.066 0.000 2.369 157 D HA 0.057 4.697 4.640 0.000 0.000 0.211 157 D C -0.341 176.041 176.300 0.137 0.000 1.077 157 D CA 0.145 54.194 54.000 0.082 0.000 0.842 157 D CB 0.742 41.587 40.800 0.075 0.000 0.947 157 D HN -0.025 nan 8.370 nan 0.000 0.509 158 V N 1.631 121.594 119.914 0.081 0.000 2.328 158 V HA 0.529 4.650 4.120 0.000 0.000 0.278 158 V C 0.437 176.547 176.094 0.027 0.000 1.021 158 V CA -1.195 61.149 62.300 0.074 0.000 0.838 158 V CB 1.036 32.835 31.823 -0.040 0.000 0.999 158 V HN 0.043 nan 8.190 nan 0.000 0.447 159 A N 4.317 127.163 122.820 0.043 0.000 2.388 159 A HA 0.745 5.066 4.320 0.000 0.000 0.257 159 A C 1.146 178.726 177.584 -0.005 0.000 1.095 159 A CA 0.696 52.740 52.037 0.012 0.000 0.791 159 A CB -0.024 18.984 19.000 0.013 0.000 1.029 159 A HN 1.965 nan 8.150 nan 0.000 0.489 160 G N 1.186 109.974 108.800 -0.019 0.000 2.547 160 G HA2 0.183 4.143 3.960 0.000 0.000 0.271 160 G HA3 0.183 4.143 3.960 0.000 0.000 0.271 160 G C 1.093 175.957 174.900 -0.059 0.000 1.209 160 G CA 1.652 46.735 45.100 -0.028 0.000 0.959 160 G HN 2.597 nan 8.290 nan 0.000 0.563 161 A N -0.859 121.929 122.820 -0.055 0.000 2.744 161 A HA -0.254 4.066 4.320 0.000 0.000 0.300 161 A C 1.516 179.024 177.584 -0.127 0.000 1.512 161 A CA 2.616 54.602 52.037 -0.085 0.000 0.851 161 A CB -1.702 17.234 19.000 -0.107 0.000 0.987 161 A HN 1.788 nan 8.150 nan 0.000 0.507 162 E N -0.898 119.247 120.200 -0.092 0.000 2.077 162 E HA -0.231 4.119 4.350 0.000 0.000 0.193 162 E C 1.740 178.291 176.600 -0.082 0.000 0.989 162 E CA 1.478 57.823 56.400 -0.092 0.000 0.800 162 E CB -0.053 29.616 29.700 -0.053 0.000 0.746 162 E HN 0.732 nan 8.360 nan 0.000 0.452 163 E N 0.127 120.293 120.200 -0.056 0.000 2.072 163 E HA -0.102 4.248 4.350 0.000 0.000 0.191 163 E C 1.745 178.317 176.600 -0.046 0.000 0.985 163 E CA 1.262 57.640 56.400 -0.037 0.000 0.801 163 E CB -0.279 29.409 29.700 -0.019 0.000 0.750 163 E HN 0.354 nan 8.360 nan 0.000 0.452 164 A N 0.941 123.722 122.820 -0.064 0.000 1.883 164 A HA -0.276 4.044 4.320 0.000 0.000 0.217 164 A C 2.006 179.524 177.584 -0.110 0.000 1.186 164 A CA 2.053 54.051 52.037 -0.066 0.000 0.624 164 A CB -0.505 18.451 19.000 -0.073 0.000 0.822 164 A HN 0.174 nan 8.150 nan 0.000 0.444 165 K N -0.608 119.649 120.400 -0.237 0.000 2.063 165 K HA -0.157 4.163 4.320 0.000 0.000 0.208 165 K C 2.377 178.926 176.600 -0.085 0.000 1.048 165 K CA 1.803 57.858 56.287 -0.386 0.000 0.928 165 K CB -0.383 31.752 32.500 -0.609 0.000 0.713 165 K HN 0.653 nan 8.250 nan 0.000 0.442 166 E N 1.937 122.108 120.200 -0.049 0.000 2.058 166 E HA -0.243 4.108 4.350 0.000 0.000 0.194 166 E C 1.731 178.357 176.600 0.044 0.000 0.997 166 E CA 1.760 58.169 56.400 0.016 0.000 0.801 166 E CB -0.709 28.995 29.700 0.005 0.000 0.746 166 E HN 0.554 nan 8.360 nan 0.000 0.450 167 E N -0.423 119.794 120.200 0.029 0.000 2.338 167 E HA 0.040 4.390 4.350 0.000 0.000 0.197 167 E C 2.028 178.671 176.600 0.073 0.000 1.007 167 E CA 0.712 57.140 56.400 0.047 0.000 0.849 167 E CB -0.023 29.699 29.700 0.036 0.000 0.774 167 E HN 0.477 nan 8.360 nan 0.000 0.506 168 L N 0.077 121.357 121.223 0.095 0.000 2.567 168 L HA 0.019 4.359 4.340 0.000 0.000 0.225 168 L C 2.644 179.628 176.870 0.190 0.000 1.119 168 L CA 0.356 55.288 54.840 0.154 0.000 0.871 168 L CB -0.189 42.000 42.059 0.216 0.000 1.036 168 L HN 0.050 nan 8.230 nan 0.000 0.459 169 K N 0.703 121.212 120.400 0.182 0.000 2.074 169 K HA -0.276 4.044 4.320 0.000 0.000 0.209 169 K C 1.847 178.524 176.600 0.127 0.000 1.048 169 K CA 2.140 58.530 56.287 0.172 0.000 0.926 169 K CB -0.830 31.755 32.500 0.142 0.000 0.713 169 K HN 0.508 nan 8.250 nan 0.000 0.444 170 E N -0.311 119.960 120.200 0.117 0.000 2.051 170 E HA -0.146 4.205 4.350 0.000 0.000 0.192 170 E C 2.021 178.645 176.600 0.040 0.000 0.991 170 E CA 1.206 57.675 56.400 0.116 0.000 0.799 170 E CB -0.061 29.702 29.700 0.105 0.000 0.748 170 E HN 0.476 nan 8.360 nan 0.000 0.449 171 I N 0.835 121.428 120.570 0.040 0.000 2.179 171 I HA -0.221 3.949 4.170 0.000 0.000 0.242 171 I C 2.511 178.651 176.117 0.038 0.000 1.088 171 I CA 0.796 62.112 61.300 0.027 0.000 1.357 171 I CB -1.220 36.819 38.000 0.066 0.000 1.051 171 I HN 0.102 nan 8.210 nan 0.000 0.409 172 V N 1.230 121.162 119.914 0.030 0.000 2.255 172 V HA -0.280 3.840 4.120 0.000 0.000 0.247 172 V C 2.461 178.525 176.094 -0.049 0.000 1.051 172 V CA 1.910 64.188 62.300 -0.037 0.000 1.018 172 V CB -0.774 30.999 31.823 -0.084 0.000 0.641 172 V HN 0.436 nan 8.190 nan 0.000 0.445 173 E N -0.691 119.511 120.200 0.003 0.000 2.153 173 E HA -0.245 4.105 4.350 0.000 0.000 0.194 173 E C 1.994 178.545 176.600 -0.082 0.000 0.988 173 E CA 1.539 57.973 56.400 0.056 0.000 0.811 173 E CB -0.245 29.593 29.700 0.230 0.000 0.746 173 E HN 0.678 nan 8.360 nan 0.000 0.466 174 F N 1.232 120.842 119.950 -0.567 0.000 2.128 174 F HA -0.149 4.379 4.527 0.000 0.000 0.295 174 F C 1.864 177.407 175.800 -0.428 0.000 1.100 174 F CA 0.850 58.246 58.000 -1.006 0.000 1.260 174 F CB -0.108 38.281 39.000 -1.018 0.000 1.009 174 F HN -0.076 nan 8.300 nan 0.000 0.476 175 L N 1.034 122.062 121.223 -0.325 0.000 2.127 175 L HA -0.192 4.148 4.340 0.000 0.000 0.211 175 L C 2.285 178.983 176.870 -0.287 0.000 1.089 175 L CA 1.639 56.292 54.840 -0.311 0.000 0.757 175 L CB -1.314 40.693 42.059 -0.087 0.000 0.899 175 L HN 0.188 nan 8.230 nan 0.000 0.434 176 K N -0.505 119.770 120.400 -0.207 0.000 2.097 176 K HA -0.068 4.252 4.320 0.000 0.000 0.205 176 K C 0.022 176.536 176.600 -0.143 0.000 1.050 176 K CA 1.052 57.254 56.287 -0.141 0.000 0.938 176 K CB 0.024 32.475 32.500 -0.083 0.000 0.718 176 K HN 0.283 nan 8.250 nan 0.000 0.442 177 N N -0.250 118.347 118.700 -0.172 0.000 2.725 177 N HA 0.079 4.819 4.740 0.000 0.000 0.248 177 N C -2.331 173.044 175.510 -0.225 0.000 1.402 177 N CA -0.944 52.032 53.050 -0.124 0.000 0.766 177 N CB 1.614 40.105 38.487 0.006 0.000 1.223 177 N HN -0.089 nan 8.380 nan 0.000 0.515 178 P HA -0.187 nan 4.420 nan 0.000 0.217 178 P C 1.263 178.217 177.300 -0.577 0.000 1.150 178 P CA 1.234 63.824 63.100 -0.851 0.000 0.832 178 P CB 0.326 31.555 31.700 -0.785 0.000 0.787 179 S N 0.546 116.139 115.700 -0.179 0.000 2.383 179 S HA -0.213 4.257 4.470 0.000 0.000 0.229 179 S C 2.311 176.931 174.600 0.034 0.000 1.030 179 S CA 1.240 59.457 58.200 0.029 0.000 1.002 179 S CB -1.146 62.081 63.200 0.046 0.000 0.829 179 S HN 0.050 nan 8.310 nan 0.000 0.467 180 R N 0.573 121.084 120.500 0.018 0.000 2.073 180 R HA 0.015 4.356 4.340 0.000 0.000 0.234 180 R C 1.829 178.140 176.300 0.019 0.000 1.134 180 R CA 1.772 57.885 56.100 0.023 0.000 0.952 180 R CB -0.795 29.518 30.300 0.022 0.000 0.850 180 R HN 0.444 nan 8.270 nan 0.000 0.433 181 F N 0.186 120.091 119.950 -0.075 0.000 2.234 181 F HA -0.138 4.390 4.527 0.000 0.000 0.299 181 F C 2.305 178.152 175.800 0.077 0.000 1.087 181 F CA 1.334 59.348 58.000 0.024 0.000 1.340 181 F CB -0.343 38.761 39.000 0.175 0.000 1.031 181 F HN 0.181 nan 8.300 nan 0.000 0.500 182 H N -0.338 118.900 119.070 0.280 0.000 2.307 182 H HA -0.032 4.524 4.556 0.000 0.000 0.303 182 H C 2.476 177.862 175.328 0.097 0.000 1.073 182 H CA 1.818 57.972 56.048 0.176 0.000 1.338 182 H CB -1.021 28.821 29.762 0.133 0.000 1.389 182 H HN 0.345 nan 8.280 nan 0.000 0.503 183 E N 1.745 122.062 120.200 0.193 0.000 2.153 183 E HA -0.084 4.266 4.350 0.000 0.000 0.194 183 E C 2.075 178.708 176.600 0.055 0.000 0.988 183 E CA 1.301 57.760 56.400 0.098 0.000 0.811 183 E CB -0.471 29.266 29.700 0.061 0.000 0.746 183 E HN 0.183 nan 8.360 nan 0.000 0.466 184 M N -0.822 118.795 119.600 0.030 0.000 2.619 184 M HA 0.184 4.664 4.480 0.000 0.000 0.251 184 M C 1.894 178.203 176.300 0.015 0.000 1.106 184 M CA 0.937 56.225 55.300 -0.019 0.000 1.086 184 M CB -0.340 32.188 32.600 -0.120 0.000 1.465 184 M HN 0.613 nan 8.290 nan 0.000 0.506 185 G N 1.050 109.892 108.800 0.070 0.000 2.179 185 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 185 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 185 G C 0.418 175.367 174.900 0.081 0.000 1.010 185 G CA 0.408 45.556 45.100 0.079 0.000 0.736 185 G HN 0.754 nan 8.290 nan 0.000 0.513 186 A N -0.719 122.162 122.820 0.101 0.000 2.280 186 A HA 0.844 5.165 4.320 0.000 0.000 0.268 186 A C 0.771 178.452 177.584 0.161 0.000 1.111 186 A CA 0.432 52.538 52.037 0.116 0.000 0.814 186 A CB 0.585 19.652 19.000 0.111 0.000 1.093 186 A HN 0.882 nan 8.150 nan 0.000 0.498 187 R N 0.300 120.879 120.500 0.130 0.000 2.510 187 R HA 0.459 4.800 4.340 0.000 0.000 0.294 187 R C -1.662 174.640 176.300 0.004 0.000 1.056 187 R CA -0.503 55.635 56.100 0.062 0.000 0.918 187 R CB 0.856 31.180 30.300 0.039 0.000 1.187 187 R HN 0.611 nan 8.270 nan 0.000 0.437 188 I N 5.099 125.590 120.570 -0.132 0.000 2.607 188 I HA 0.346 4.516 4.170 0.000 0.000 0.305 188 I C -1.221 174.771 176.117 -0.208 0.000 0.995 188 I CA -2.672 58.486 61.300 -0.237 0.000 1.148 188 I CB 1.300 38.936 38.000 -0.607 0.000 1.323 188 I HN 0.565 nan 8.210 nan 0.000 0.461 189 P HA -0.216 nan 4.420 nan 0.000 0.214 189 P C 0.924 178.159 177.300 -0.109 0.000 1.169 189 P CA 3.214 66.260 63.100 -0.090 0.000 0.908 189 P CB 0.219 31.893 31.700 -0.044 0.000 0.791 190 K N -3.154 117.159 120.400 -0.145 0.000 3.583 190 K HA -0.054 4.266 4.320 0.000 0.000 0.287 190 K C 0.646 177.206 176.600 -0.067 0.000 1.269 190 K CA 1.290 57.503 56.287 -0.124 0.000 0.998 190 K CB -2.618 29.819 32.500 -0.105 0.000 1.284 190 K HN 0.749 nan 8.250 nan 0.000 0.472 191 G N -0.017 108.734 108.800 -0.083 0.000 2.704 191 G HA2 0.629 4.590 3.960 0.000 0.000 0.280 191 G HA3 0.629 4.590 3.960 0.000 0.000 0.280 191 G C -0.949 174.007 174.900 0.093 0.000 1.499 191 G CA 0.255 45.248 45.100 -0.179 0.000 1.146 191 G HN 0.937 nan 8.290 nan 0.000 0.558 192 V N 3.244 123.332 119.914 0.291 0.000 2.444 192 V HA 0.525 4.645 4.120 0.000 0.000 0.294 192 V C -0.629 175.711 176.094 0.411 0.000 1.022 192 V CA -0.895 61.594 62.300 0.315 0.000 0.850 192 V CB 1.687 33.639 31.823 0.216 0.000 0.992 192 V HN 0.677 nan 8.190 nan 0.000 0.426 193 L N 6.323 127.726 121.223 0.299 0.000 2.287 193 L HA 0.588 4.928 4.340 0.000 0.000 0.287 193 L C -0.567 176.376 176.870 0.121 0.000 1.022 193 L CA 0.015 54.946 54.840 0.151 0.000 0.814 193 L CB 1.202 43.295 42.059 0.056 0.000 1.217 193 L HN 0.538 nan 8.230 nan 0.000 0.420 194 L N 6.177 127.476 121.223 0.126 0.000 2.265 194 L HA 0.484 4.824 4.340 0.000 0.000 0.288 194 L C -0.644 176.271 176.870 0.074 0.000 1.058 194 L CA -0.714 54.194 54.840 0.113 0.000 0.809 194 L CB 1.405 43.556 42.059 0.153 0.000 1.179 194 L HN 0.326 nan 8.230 nan 0.000 0.429 195 V N 2.690 122.637 119.914 0.055 0.000 2.417 195 V HA 0.923 5.043 4.120 0.000 0.000 0.291 195 V C 0.416 176.530 176.094 0.034 0.000 1.024 195 V CA -0.341 61.981 62.300 0.036 0.000 0.861 195 V CB 1.309 33.149 31.823 0.028 0.000 0.985 195 V HN 0.980 nan 8.190 nan 0.000 0.436 196 G N 5.348 114.166 108.800 0.030 0.000 2.340 196 G HA2 0.467 4.427 3.960 0.000 0.000 0.298 196 G HA3 0.467 4.427 3.960 0.000 0.000 0.298 196 G C -3.570 171.345 174.900 0.025 0.000 1.498 196 G CA -0.843 44.273 45.100 0.027 0.000 0.847 196 G HN 0.473 nan 8.290 nan 0.000 0.594 197 P HA 0.293 nan 4.420 nan 0.000 0.271 197 P C -2.443 174.871 177.300 0.023 0.000 1.233 197 P CA -0.788 62.321 63.100 0.014 0.000 0.789 197 P CB 0.073 31.777 31.700 0.006 0.000 0.951 198 P HA 0.127 nan 4.420 nan 0.000 0.271 198 P C 0.475 177.792 177.300 0.028 0.000 1.218 198 P CA 0.831 63.946 63.100 0.026 0.000 0.780 198 P CB 0.133 31.841 31.700 0.015 0.000 0.901 199 G N 1.326 110.151 108.800 0.041 0.000 2.246 199 G HA2 -0.210 3.750 3.960 0.000 0.000 0.273 199 G HA3 -0.210 3.750 3.960 0.000 0.000 0.273 199 G C 0.410 175.336 174.900 0.044 0.000 1.055 199 G CA 0.021 45.148 45.100 0.045 0.000 0.851 199 G HN 0.452 nan 8.290 nan 0.000 0.500 200 V N -0.665 119.277 119.914 0.046 0.000 3.528 200 V HA 0.528 4.648 4.120 0.000 0.000 0.294 200 V C 2.006 178.128 176.094 0.048 0.000 1.404 200 V CA 1.119 63.444 62.300 0.043 0.000 1.065 200 V CB 0.257 32.103 31.823 0.038 0.000 0.904 200 V HN 2.002 nan 8.190 nan 0.000 0.435 201 G N 1.030 109.864 108.800 0.056 0.000 2.132 201 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 201 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 201 G C 0.848 175.801 174.900 0.088 0.000 0.989 201 G CA 0.618 45.765 45.100 0.079 0.000 0.676 201 G HN 0.443 nan 8.290 nan 0.000 0.522 202 K N -0.484 119.963 120.400 0.078 0.000 2.009 202 K HA -0.085 4.235 4.320 0.000 0.000 0.210 202 K C 2.585 179.204 176.600 0.032 0.000 1.049 202 K CA 1.889 58.225 56.287 0.081 0.000 0.929 202 K CB -0.366 32.210 32.500 0.126 0.000 0.714 202 K HN 0.342 nan 8.250 nan 0.000 0.440 203 T N 0.143 114.714 114.554 0.028 0.000 2.746 203 T HA -0.186 4.164 4.350 0.000 0.000 0.267 203 T C 1.736 176.332 174.700 -0.173 0.000 1.039 203 T CA 1.711 63.709 62.100 -0.169 0.000 1.142 203 T CB -0.394 68.473 68.868 -0.003 0.000 0.866 203 T HN 0.356 nan 8.240 nan 0.000 0.444 204 H N 0.894 119.881 119.070 -0.138 0.000 2.352 204 H HA -0.015 4.542 4.556 0.000 0.000 0.299 204 H C 2.034 177.265 175.328 -0.162 0.000 1.097 204 H CA 1.319 57.281 56.048 -0.144 0.000 1.311 204 H CB -0.562 29.153 29.762 -0.078 0.000 1.377 204 H HN 0.213 nan 8.280 nan 0.000 0.504 205 L N 0.299 121.436 121.223 -0.143 0.000 2.056 205 L HA 0.018 4.358 4.340 0.000 0.000 0.207 205 L C 2.443 179.224 176.870 -0.149 0.000 1.078 205 L CA 1.986 56.731 54.840 -0.159 0.000 0.749 205 L CB -1.313 40.707 42.059 -0.065 0.000 0.901 205 L HN 0.358 nan 8.230 nan 0.000 0.433 206 A N -0.251 122.463 122.820 -0.177 0.000 1.902 206 A HA -0.258 4.063 4.320 0.000 0.000 0.217 206 A C 2.558 179.893 177.584 -0.415 0.000 1.181 206 A CA 1.836 53.789 52.037 -0.140 0.000 0.623 206 A CB -0.683 18.197 19.000 -0.200 0.000 0.818 206 A HN 0.539 nan 8.150 nan 0.000 0.443 207 R N -0.388 119.608 120.500 -0.839 0.000 2.092 207 R HA -0.054 4.286 4.340 0.000 0.000 0.231 207 R C 2.184 178.063 176.300 -0.703 0.000 1.119 207 R CA 1.337 56.595 56.100 -1.403 0.000 0.970 207 R CB -0.381 29.300 30.300 -1.032 0.000 0.864 207 R HN 0.419 nan 8.270 nan 0.000 0.440 208 A N 0.237 122.787 122.820 -0.450 0.000 2.015 208 A HA -0.057 4.263 4.320 0.000 0.000 0.219 208 A C 2.149 179.634 177.584 -0.165 0.000 1.163 208 A CA 1.257 53.147 52.037 -0.245 0.000 0.646 208 A CB -0.249 18.688 19.000 -0.106 0.000 0.806 208 A HN 0.227 nan 8.150 nan 0.000 0.448 209 V N -0.299 119.565 119.914 -0.084 0.000 2.358 209 V HA -0.218 3.902 4.120 0.000 0.000 0.246 209 V C 3.024 179.018 176.094 -0.167 0.000 1.047 209 V CA 1.853 64.105 62.300 -0.081 0.000 1.035 209 V CB -1.141 30.732 31.823 0.084 0.000 0.658 209 V HN 0.593 nan 8.190 nan 0.000 0.452 210 A N 0.521 123.251 122.820 -0.150 0.000 1.930 210 A HA -0.043 4.278 4.320 0.000 0.000 0.217 210 A C 2.397 179.891 177.584 -0.150 0.000 1.175 210 A CA 1.827 53.811 52.037 -0.088 0.000 0.627 210 A CB -1.122 17.880 19.000 0.003 0.000 0.815 210 A HN 0.517 nan 8.150 nan 0.000 0.443 211 G N -0.451 108.217 108.800 -0.221 0.000 2.402 211 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 211 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 211 G C 1.448 176.222 174.900 -0.210 0.000 1.162 211 G CA 1.249 46.232 45.100 -0.194 0.000 0.777 211 G HN 0.572 nan 8.290 nan 0.000 0.539 212 E N 0.787 120.798 120.200 -0.315 0.000 2.153 212 E HA 0.075 4.426 4.350 0.000 0.000 0.194 212 E C 2.364 178.791 176.600 -0.290 0.000 0.988 212 E CA 1.283 57.442 56.400 -0.401 0.000 0.811 212 E CB -0.326 28.854 29.700 -0.867 0.000 0.746 212 E HN 0.310 nan 8.360 nan 0.000 0.466 213 A N 0.060 122.736 122.820 -0.240 0.000 2.275 213 A HA 0.183 4.503 4.320 0.000 0.000 0.212 213 A C 0.165 177.677 177.584 -0.120 0.000 1.201 213 A CA 0.253 52.192 52.037 -0.164 0.000 0.843 213 A CB -0.225 18.694 19.000 -0.135 0.000 0.873 213 A HN 0.233 nan 8.150 nan 0.000 0.492 214 R N -1.358 119.071 120.500 -0.118 0.000 3.205 214 R HA -0.137 4.204 4.340 0.000 0.000 0.249 214 R C -0.733 175.529 176.300 -0.063 0.000 0.937 214 R CA 0.742 56.791 56.100 -0.085 0.000 0.641 214 R CB -2.300 27.954 30.300 -0.076 0.000 1.114 214 R HN 0.321 nan 8.270 nan 0.000 0.451 215 V N 0.162 120.046 119.914 -0.051 0.000 3.040 215 V HA 0.508 4.628 4.120 0.000 0.000 0.312 215 V C -2.080 174.022 176.094 0.013 0.000 1.115 215 V CA -2.504 59.782 62.300 -0.023 0.000 0.998 215 V CB 2.616 34.425 31.823 -0.022 0.000 1.042 215 V HN -0.004 nan 8.190 nan 0.000 0.433 216 P HA 0.106 nan 4.420 nan 0.000 0.267 216 P C -1.413 175.970 177.300 0.139 0.000 1.200 216 P CA 0.303 63.423 63.100 0.032 0.000 0.772 216 P CB 0.143 31.814 31.700 -0.048 0.000 0.855 217 F N 4.238 124.167 119.950 -0.035 0.000 2.434 217 F HA 0.451 4.978 4.527 0.000 0.000 0.367 217 F C -0.673 175.133 175.800 0.010 0.000 1.093 217 F CA -0.915 57.081 58.000 -0.006 0.000 1.085 217 F CB 0.032 39.017 39.000 -0.025 0.000 1.322 217 F HN 0.106 nan 8.300 nan 0.000 0.452 218 I N 5.561 126.000 120.570 -0.217 0.000 2.301 218 I HA 0.232 4.403 4.170 0.000 0.000 0.292 218 I C 0.384 176.299 176.117 -0.337 0.000 1.046 218 I CA -0.322 60.850 61.300 -0.214 0.000 1.282 218 I CB 1.050 38.984 38.000 -0.110 0.000 1.409 218 I HN 0.558 nan 8.210 nan 0.000 0.484 219 T N 3.143 117.525 114.554 -0.286 0.000 2.943 219 T HA 0.910 5.260 4.350 0.000 0.000 0.284 219 T C -0.334 174.286 174.700 -0.134 0.000 1.015 219 T CA -0.701 61.273 62.100 -0.211 0.000 1.042 219 T CB 2.311 71.104 68.868 -0.125 0.000 1.055 219 T HN 0.732 nan 8.240 nan 0.000 0.500 220 A N 0.746 123.483 122.820 -0.138 0.000 2.601 220 A HA 0.756 5.076 4.320 0.000 0.000 0.291 220 A C -0.633 176.777 177.584 -0.290 0.000 1.075 220 A CA -0.836 51.063 52.037 -0.230 0.000 0.671 220 A CB 1.315 20.210 19.000 -0.174 0.000 1.277 220 A HN 1.097 nan 8.150 nan 0.000 0.417 221 S N -0.657 114.753 115.700 -0.483 0.000 2.502 221 S HA 0.535 5.005 4.470 0.000 0.000 0.304 221 S C 1.138 175.475 174.600 -0.439 0.000 1.097 221 S CA 0.247 58.226 58.200 -0.369 0.000 1.045 221 S CB 1.209 64.255 63.200 -0.257 0.000 1.019 221 S HN 1.822 nan 8.310 nan 0.000 0.481 222 G N 2.622 111.329 108.800 -0.155 0.000 2.443 222 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 222 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 222 G C 1.565 176.474 174.900 0.015 0.000 1.131 222 G CA 0.963 46.095 45.100 0.053 0.000 0.775 222 G HN 0.692 nan 8.290 nan 0.000 0.547 223 S N 0.363 116.023 115.700 -0.066 0.000 2.355 223 S HA -0.114 4.356 4.470 0.000 0.000 0.222 223 S C 2.086 176.648 174.600 -0.063 0.000 1.031 223 S CA 1.749 59.919 58.200 -0.050 0.000 0.993 223 S CB -0.295 62.870 63.200 -0.057 0.000 0.859 223 S HN 0.341 nan 8.310 nan 0.000 0.453 224 D N 0.619 120.930 120.400 -0.149 0.000 2.097 224 D HA -0.051 4.589 4.640 0.000 0.000 0.195 224 D C 1.670 177.934 176.300 -0.060 0.000 0.989 224 D CA 1.098 55.004 54.000 -0.157 0.000 0.827 224 D CB -0.571 40.070 40.800 -0.265 0.000 0.966 224 D HN 0.509 nan 8.370 nan 0.000 0.456 225 F N 0.567 120.499 119.950 -0.028 0.000 2.091 225 F HA -0.215 4.313 4.527 0.000 0.000 0.299 225 F C 2.432 178.220 175.800 -0.020 0.000 1.103 225 F CA 0.479 58.468 58.000 -0.017 0.000 1.228 225 F CB -0.248 38.749 39.000 -0.005 0.000 0.984 225 F HN -0.132 nan 8.300 nan 0.000 0.477 226 V N -0.402 119.621 119.914 0.182 0.000 2.970 226 V HA -0.197 3.923 4.120 0.000 0.000 0.260 226 V C 1.643 177.757 176.094 0.033 0.000 1.100 226 V CA 1.525 63.878 62.300 0.089 0.000 1.122 226 V CB -0.535 31.326 31.823 0.062 0.000 0.721 226 V HN 0.352 nan 8.190 nan 0.000 0.483 227 E N -0.479 119.724 120.200 0.005 0.000 2.299 227 E HA 0.077 4.427 4.350 0.000 0.000 0.193 227 E C 0.908 177.440 176.600 -0.112 0.000 0.998 227 E CA 0.116 56.484 56.400 -0.052 0.000 0.851 227 E CB 0.076 29.736 29.700 -0.068 0.000 0.795 227 E HN 0.553 nan 8.360 nan 0.000 0.492 228 M N 0.367 119.926 119.600 -0.067 0.000 2.157 228 M HA 0.136 4.616 4.480 0.000 0.000 0.304 228 M C 0.192 176.435 176.300 -0.096 0.000 1.171 228 M CA -0.089 55.136 55.300 -0.124 0.000 1.157 228 M CB 0.318 32.932 32.600 0.023 0.000 1.403 228 M HN -0.135 nan 8.290 nan 0.000 0.473 229 F N 0.028 120.001 119.950 0.038 0.000 2.539 229 F HA 0.062 4.590 4.527 0.000 0.000 0.340 229 F C 0.484 176.300 175.800 0.026 0.000 1.185 229 F CA -0.789 57.227 58.000 0.027 0.000 1.333 229 F CB 0.185 39.198 39.000 0.022 0.000 1.152 229 F HN 0.138 nan 8.300 nan 0.000 0.602 230 V N 2.704 122.763 119.914 0.241 0.000 2.584 230 V HA 0.146 4.266 4.120 0.000 0.000 0.303 230 V C 0.997 177.153 176.094 0.103 0.000 1.035 230 V CA 1.484 63.859 62.300 0.125 0.000 1.172 230 V CB -0.055 31.820 31.823 0.087 0.000 0.896 230 V HN 1.096 nan 8.190 nan 0.000 0.486 231 G N 3.554 112.394 108.800 0.067 0.000 2.336 231 G HA2 -0.281 3.679 3.960 0.000 0.000 0.233 231 G HA3 -0.281 3.679 3.960 0.000 0.000 0.233 231 G C 0.685 175.617 174.900 0.054 0.000 1.053 231 G CA 0.310 45.437 45.100 0.045 0.000 0.625 231 G HN 0.646 nan 8.290 nan 0.000 0.511 232 V N 1.755 121.730 119.914 0.101 0.000 2.379 232 V HA 0.121 4.241 4.120 0.000 0.000 0.245 232 V C 3.072 179.218 176.094 0.086 0.000 1.044 232 V CA 2.971 65.337 62.300 0.110 0.000 1.036 232 V CB -1.042 30.883 31.823 0.170 0.000 0.664 232 V HN 0.761 nan 8.190 nan 0.000 0.453 233 G N -0.138 108.712 108.800 0.083 0.000 2.440 233 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 233 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 233 G C 1.776 176.575 174.900 -0.169 0.000 1.154 233 G CA 1.124 46.260 45.100 0.059 0.000 0.767 233 G HN 0.594 nan 8.290 nan 0.000 0.552 234 A N 1.247 124.004 122.820 -0.106 0.000 1.877 234 A HA 0.246 4.566 4.320 0.000 0.000 0.216 234 A C 2.845 180.361 177.584 -0.112 0.000 1.186 234 A CA 2.354 54.310 52.037 -0.135 0.000 0.620 234 A CB -0.893 18.065 19.000 -0.069 0.000 0.822 234 A HN 0.849 nan 8.150 nan 0.000 0.443 235 A N -0.680 122.114 122.820 -0.044 0.000 1.940 235 A HA -0.172 4.148 4.320 0.000 0.000 0.219 235 A C 2.238 179.822 177.584 0.000 0.000 1.176 235 A CA 1.557 53.590 52.037 -0.007 0.000 0.631 235 A CB -0.431 18.584 19.000 0.026 0.000 0.814 235 A HN 0.400 nan 8.150 nan 0.000 0.446 236 R N -0.594 119.907 120.500 0.001 0.000 2.090 236 R HA -0.030 4.310 4.340 0.000 0.000 0.228 236 R C 2.127 178.410 176.300 -0.028 0.000 1.110 236 R CA 1.303 57.457 56.100 0.090 0.000 0.973 236 R CB -1.122 29.378 30.300 0.334 0.000 0.869 236 R HN 0.431 nan 8.270 nan 0.000 0.440 237 V N 1.117 120.798 119.914 -0.390 0.000 2.332 237 V HA -0.246 3.874 4.120 0.000 0.000 0.248 237 V C 2.629 178.752 176.094 0.048 0.000 1.055 237 V CA 1.783 63.875 62.300 -0.346 0.000 1.038 237 V CB -0.537 31.038 31.823 -0.414 0.000 0.651 237 V HN 0.293 nan 8.190 nan 0.000 0.450 238 R N -0.116 120.391 120.500 0.011 0.000 2.073 238 R HA -0.190 4.150 4.340 0.000 0.000 0.234 238 R C 2.103 178.467 176.300 0.107 0.000 1.134 238 R CA 2.072 58.215 56.100 0.071 0.000 0.952 238 R CB -0.328 29.983 30.300 0.018 0.000 0.850 238 R HN 0.509 nan 8.270 nan 0.000 0.433 239 D N 0.543 120.989 120.400 0.076 0.000 2.117 239 D HA -0.183 4.457 4.640 0.000 0.000 0.197 239 D C 1.798 178.142 176.300 0.075 0.000 0.987 239 D CA 0.849 54.895 54.000 0.077 0.000 0.829 239 D CB -0.292 40.554 40.800 0.076 0.000 0.961 239 D HN 0.127 nan 8.370 nan 0.000 0.460 240 L N -0.022 121.239 121.223 0.063 0.000 1.971 240 L HA -0.189 4.151 4.340 0.000 0.000 0.215 240 L C 2.054 178.845 176.870 -0.133 0.000 1.072 240 L CA 1.750 56.559 54.840 -0.051 0.000 0.758 240 L CB -0.922 41.069 42.059 -0.114 0.000 0.889 240 L HN -0.045 nan 8.230 nan 0.000 0.433 241 F N -0.116 119.889 119.950 0.093 0.000 2.293 241 F HA -0.120 4.407 4.527 0.000 0.000 0.300 241 F C 2.566 178.429 175.800 0.104 0.000 1.086 241 F CA 1.397 59.471 58.000 0.124 0.000 1.375 241 F CB -0.431 38.639 39.000 0.116 0.000 1.045 241 F HN 0.316 nan 8.300 nan 0.000 0.516 242 E N -0.060 120.260 120.200 0.201 0.000 2.106 242 E HA -0.155 4.195 4.350 0.000 0.000 0.192 242 E C 1.930 178.576 176.600 0.075 0.000 0.984 242 E CA 1.605 58.080 56.400 0.125 0.000 0.806 242 E CB -0.019 29.733 29.700 0.087 0.000 0.750 242 E HN 0.252 nan 8.360 nan 0.000 0.458 243 T N 0.333 114.927 114.554 0.067 0.000 2.812 243 T HA -0.044 4.307 4.350 0.000 0.000 0.264 243 T C 1.822 176.571 174.700 0.082 0.000 1.042 243 T CA 1.045 63.180 62.100 0.058 0.000 1.140 243 T CB -0.193 68.722 68.868 0.080 0.000 0.870 243 T HN 0.303 nan 8.240 nan 0.000 0.445 244 A N 1.799 124.673 122.820 0.090 0.000 1.933 244 A HA -0.104 4.216 4.320 0.000 0.000 0.218 244 A C 2.172 179.816 177.584 0.099 0.000 1.175 244 A CA 1.424 53.533 52.037 0.119 0.000 0.628 244 A CB -0.425 18.610 19.000 0.058 0.000 0.814 244 A HN 0.438 nan 8.150 nan 0.000 0.444 245 K N -0.551 119.902 120.400 0.087 0.000 2.360 245 K HA -0.049 4.271 4.320 0.000 0.000 0.201 245 K C 1.437 178.009 176.600 -0.047 0.000 1.046 245 K CA 0.825 57.144 56.287 0.054 0.000 0.945 245 K CB -0.079 32.477 32.500 0.093 0.000 0.750 245 K HN 0.395 nan 8.250 nan 0.000 0.464 246 R N 0.342 120.732 120.500 -0.183 0.000 2.335 246 R HA 0.042 4.382 4.340 0.000 0.000 0.223 246 R C -0.154 175.773 176.300 -0.621 0.000 0.940 246 R CA 0.290 56.163 56.100 -0.378 0.000 1.086 246 R CB 0.242 30.265 30.300 -0.461 0.000 1.073 246 R HN 0.203 nan 8.270 nan 0.000 0.504 247 H N -0.307 118.776 119.070 0.022 0.000 2.597 247 H HA 0.259 4.815 4.556 0.000 0.000 0.225 247 H C -0.710 174.623 175.328 0.009 0.000 1.422 247 H CA -0.744 55.312 56.048 0.013 0.000 1.335 247 H CB 0.657 30.426 29.762 0.013 0.000 1.783 247 H HN 0.079 nan 8.280 nan 0.000 0.513 248 A N 3.363 126.228 122.820 0.074 0.000 2.354 248 A HA 0.491 4.812 4.320 0.000 0.000 0.281 248 A C -1.736 175.859 177.584 0.018 0.000 1.174 248 A CA -0.903 51.160 52.037 0.043 0.000 0.828 248 A CB 0.437 19.456 19.000 0.031 0.000 1.099 248 A HN 0.267 nan 8.150 nan 0.000 0.516 249 P HA 0.742 nan 4.420 nan 0.000 0.285 249 P C -0.623 176.691 177.300 0.024 0.000 1.285 249 P CA -0.389 62.699 63.100 -0.020 0.000 0.854 249 P CB 1.502 33.114 31.700 -0.147 0.000 1.180 250 C N -1.274 118.058 119.300 0.052 0.000 3.284 250 C HA 0.725 5.185 4.460 0.000 0.000 0.348 250 C C -1.416 173.635 174.990 0.100 0.000 1.448 250 C CA -0.835 58.227 59.018 0.074 0.000 1.223 250 C CB 0.417 28.210 27.740 0.088 0.000 1.588 250 C HN 0.508 nan 8.230 nan 0.000 0.451 251 I N 1.667 122.312 120.570 0.126 0.000 2.436 251 I HA 0.570 4.740 4.170 0.000 0.000 0.289 251 I C -0.664 175.504 176.117 0.084 0.000 1.010 251 I CA -0.651 60.749 61.300 0.166 0.000 1.098 251 I CB 2.015 40.195 38.000 0.301 0.000 1.266 251 I HN 0.591 nan 8.210 nan 0.000 0.434 252 V N 6.759 126.727 119.914 0.089 0.000 2.370 252 V HA 0.320 4.441 4.120 0.000 0.000 0.283 252 V C -0.747 175.403 176.094 0.094 0.000 1.023 252 V CA -0.563 61.735 62.300 -0.004 0.000 0.857 252 V CB 1.524 33.316 31.823 -0.052 0.000 0.985 252 V HN 0.420 nan 8.190 nan 0.000 0.443 253 F N 6.773 126.596 119.950 -0.212 0.000 2.402 253 F HA 0.621 5.148 4.527 0.000 0.000 0.355 253 F C -0.334 175.428 175.800 -0.063 0.000 1.123 253 F CA -1.015 56.917 58.000 -0.114 0.000 1.021 253 F CB 0.999 39.827 39.000 -0.286 0.000 1.160 253 F HN 0.255 nan 8.300 nan 0.000 0.451 254 I N 5.378 125.595 120.570 -0.587 0.000 2.291 254 I HA 0.141 4.311 4.170 0.000 0.000 0.290 254 I C -0.071 175.554 176.117 -0.819 0.000 1.050 254 I CA -0.423 60.609 61.300 -0.446 0.000 1.245 254 I CB 0.455 38.401 38.000 -0.088 0.000 1.405 254 I HN 0.532 nan 8.210 nan 0.000 0.478 255 D N 5.356 125.384 120.400 -0.621 0.000 2.339 255 D HA 0.090 4.730 4.640 0.000 0.000 0.245 255 D C 0.315 176.489 176.300 -0.211 0.000 1.115 255 D CA 0.358 54.132 54.000 -0.377 0.000 0.917 255 D CB 0.748 41.528 40.800 -0.033 0.000 1.192 255 D HN 0.511 nan 8.370 nan 0.000 0.428 256 E N 1.142 121.269 120.200 -0.122 0.000 2.269 256 E HA -0.263 4.087 4.350 0.000 0.000 0.223 256 E C 0.814 177.358 176.600 -0.094 0.000 1.244 256 E CA -0.198 56.154 56.400 -0.080 0.000 0.713 256 E CB -0.955 28.714 29.700 -0.052 0.000 1.178 256 E HN 0.435 nan 8.360 nan 0.000 0.370 257 I N 0.691 121.173 120.570 -0.147 0.000 2.530 257 I HA -0.231 3.939 4.170 0.000 0.000 0.257 257 I C 1.566 177.626 176.117 -0.095 0.000 1.179 257 I CA 1.660 62.872 61.300 -0.147 0.000 1.440 257 I CB 0.007 37.834 38.000 -0.289 0.000 1.087 257 I HN 0.196 nan 8.210 nan 0.000 0.440 258 D N 0.909 121.261 120.400 -0.080 0.000 2.123 258 D HA -0.191 4.449 4.640 0.000 0.000 0.196 258 D C 2.292 178.575 176.300 -0.028 0.000 0.992 258 D CA 1.555 55.525 54.000 -0.051 0.000 0.833 258 D CB -0.362 40.415 40.800 -0.038 0.000 0.954 258 D HN 0.480 nan 8.370 nan 0.000 0.455 259 A N 0.336 123.143 122.820 -0.021 0.000 1.978 259 A HA -0.148 4.172 4.320 0.000 0.000 0.220 259 A C 2.461 180.053 177.584 0.013 0.000 1.170 259 A CA 1.446 53.481 52.037 -0.003 0.000 0.636 259 A CB -0.438 18.562 19.000 -0.000 0.000 0.810 259 A HN 0.191 nan 8.150 nan 0.000 0.448 260 V N -1.064 118.861 119.914 0.018 0.000 2.426 260 V HA 0.030 4.151 4.120 0.000 0.000 0.242 260 V C 2.620 178.721 176.094 0.010 0.000 1.036 260 V CA 1.497 63.817 62.300 0.032 0.000 1.044 260 V CB -1.107 30.754 31.823 0.062 0.000 0.688 260 V HN 0.551 nan 8.190 nan 0.000 0.462 261 G N -0.102 108.692 108.800 -0.009 0.000 2.813 261 G HA2 0.215 4.175 3.960 0.000 0.000 0.209 261 G HA3 0.215 4.175 3.960 0.000 0.000 0.209 261 G C 0.760 175.652 174.900 -0.013 0.000 1.150 261 G CA 0.806 45.897 45.100 -0.015 0.000 0.785 261 G HN 0.628 nan 8.290 nan 0.000 0.535 273 D N 1.716 122.128 120.400 0.020 0.000 2.104 273 D HA -0.142 4.498 4.640 0.000 0.000 0.194 273 D C 1.022 177.336 176.300 0.025 0.000 0.994 273 D CA 1.543 55.556 54.000 0.021 0.000 0.830 273 D CB 0.226 41.042 40.800 0.026 0.000 0.959 273 D HN 0.672 nan 8.370 nan 0.000 0.452 274 E N 0.378 120.599 120.200 0.035 0.000 2.048 274 E HA -0.209 4.141 4.350 0.000 0.000 0.202 274 E C 2.080 178.698 176.600 0.031 0.000 1.021 274 E CA 1.198 57.622 56.400 0.041 0.000 0.825 274 E CB -0.107 29.620 29.700 0.045 0.000 0.756 274 E HN 0.157 nan 8.360 nan 0.000 0.454 275 R N 0.484 121.000 120.500 0.026 0.000 2.070 275 R HA -0.168 4.172 4.340 0.000 0.000 0.233 275 R C 2.109 178.415 176.300 0.011 0.000 1.137 275 R CA 1.487 57.600 56.100 0.023 0.000 0.945 275 R CB -0.027 30.284 30.300 0.018 0.000 0.845 275 R HN 0.142 nan 8.270 nan 0.000 0.430 276 E N 0.606 120.810 120.200 0.006 0.000 2.058 276 E HA -0.239 4.111 4.350 0.000 0.000 0.194 276 E C 2.073 178.667 176.600 -0.011 0.000 0.997 276 E CA 1.392 57.791 56.400 -0.002 0.000 0.801 276 E CB -0.175 29.525 29.700 -0.001 0.000 0.746 276 E HN 0.526 nan 8.360 nan 0.000 0.450 277 Q N -0.098 119.697 119.800 -0.008 0.000 2.124 277 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 277 Q C 2.194 178.171 176.000 -0.039 0.000 0.977 277 Q CA 1.586 57.378 55.803 -0.019 0.000 0.850 277 Q CB -0.101 28.633 28.738 -0.007 0.000 0.901 277 Q HN 0.227 nan 8.270 nan 0.000 0.429 278 T N 1.503 116.035 114.554 -0.036 0.000 2.708 278 T HA -0.141 4.209 4.350 0.000 0.000 0.266 278 T C 1.760 176.417 174.700 -0.072 0.000 1.037 278 T CA 1.026 63.080 62.100 -0.077 0.000 1.146 278 T CB -0.248 68.600 68.868 -0.033 0.000 0.865 278 T HN 0.147 nan 8.240 nan 0.000 0.435 279 L N 2.032 123.236 121.223 -0.032 0.000 2.017 279 L HA -0.041 4.299 4.340 0.000 0.000 0.208 279 L C 2.004 178.849 176.870 -0.041 0.000 1.073 279 L CA 1.737 56.564 54.840 -0.021 0.000 0.745 279 L CB -0.850 41.206 42.059 -0.005 0.000 0.894 279 L HN 0.098 nan 8.230 nan 0.000 0.432 280 N N -0.370 118.303 118.700 -0.045 0.000 2.149 280 N HA -0.245 4.495 4.740 0.000 0.000 0.188 280 N C 1.872 177.331 175.510 -0.085 0.000 1.019 280 N CA 1.490 54.506 53.050 -0.057 0.000 0.857 280 N CB -0.266 38.193 38.487 -0.047 0.000 0.997 280 N HN 0.484 nan 8.380 nan 0.000 0.426 281 Q N 0.908 120.652 119.800 -0.093 0.000 2.084 281 Q HA -0.043 4.298 4.340 0.000 0.000 0.202 281 Q C 1.984 177.887 176.000 -0.162 0.000 0.978 281 Q CA 0.899 56.630 55.803 -0.120 0.000 0.844 281 Q CB -0.494 28.171 28.738 -0.121 0.000 0.898 281 Q HN 0.291 nan 8.270 nan 0.000 0.426 282 L N -0.477 120.665 121.223 -0.136 0.000 2.046 282 L HA -0.134 4.206 4.340 0.000 0.000 0.208 282 L C 1.771 178.505 176.870 -0.228 0.000 1.077 282 L CA 1.547 56.300 54.840 -0.146 0.000 0.747 282 L CB -0.839 41.216 42.059 -0.006 0.000 0.896 282 L HN 0.309 nan 8.230 nan 0.000 0.432 283 L N -1.035 120.098 121.223 -0.151 0.000 2.012 283 L HA -0.186 4.154 4.340 0.000 0.000 0.210 283 L C 2.610 179.338 176.870 -0.235 0.000 1.073 283 L CA 1.615 56.360 54.840 -0.157 0.000 0.748 283 L CB -1.230 40.773 42.059 -0.092 0.000 0.891 283 L HN 0.120 nan 8.230 nan 0.000 0.431 284 V N -0.510 119.273 119.914 -0.217 0.000 2.332 284 V HA -0.250 3.870 4.120 0.000 0.000 0.248 284 V C 2.563 178.445 176.094 -0.354 0.000 1.055 284 V CA 1.492 63.654 62.300 -0.229 0.000 1.038 284 V CB -0.488 31.234 31.823 -0.168 0.000 0.651 284 V HN 0.439 nan 8.190 nan 0.000 0.450 285 E N -0.388 119.526 120.200 -0.476 0.000 2.077 285 E HA -0.188 4.162 4.350 0.000 0.000 0.193 285 E C 2.186 178.078 176.600 -1.180 0.000 0.989 285 E CA 1.404 57.349 56.400 -0.758 0.000 0.800 285 E CB -0.318 28.778 29.700 -1.007 0.000 0.746 285 E HN 0.565 nan 8.360 nan 0.000 0.452 286 M N 0.647 119.618 119.600 -1.047 0.000 2.132 286 M HA -0.120 4.360 4.480 0.000 0.000 0.263 286 M C 1.390 177.268 176.300 -0.703 0.000 1.065 286 M CA 1.129 55.765 55.300 -1.105 0.000 1.122 286 M CB -0.235 32.001 32.600 -0.608 0.000 1.365 286 M HN -0.106 nan 8.290 nan 0.000 0.411 287 D N 0.314 120.452 120.400 -0.435 0.000 2.264 287 D HA -0.045 4.595 4.640 0.000 0.000 0.208 287 D C 1.889 178.056 176.300 -0.221 0.000 0.966 287 D CA 1.011 54.863 54.000 -0.245 0.000 0.864 287 D CB -0.421 40.275 40.800 -0.174 0.000 0.933 287 D HN 0.433 nan 8.370 nan 0.000 0.499 288 G N -0.268 108.329 108.800 -0.338 0.000 2.848 288 G HA2 -0.088 3.872 3.960 0.000 0.000 0.208 288 G HA3 -0.088 3.872 3.960 0.000 0.000 0.208 288 G C 0.232 175.097 174.900 -0.058 0.000 1.152 288 G CA -0.265 44.709 45.100 -0.211 0.000 0.789 288 G HN 0.023 nan 8.290 nan 0.000 0.531 289 F N 1.377 121.266 119.950 -0.102 0.000 2.456 289 F HA 0.519 5.046 4.527 0.000 0.000 0.358 289 F C 0.792 176.565 175.800 -0.045 0.000 1.095 289 F CA -1.431 56.530 58.000 -0.066 0.000 1.216 289 F CB 0.254 39.209 39.000 -0.074 0.000 1.125 289 F HN 0.170 nan 8.300 nan 0.000 0.549 290 E N 1.405 121.711 120.200 0.176 0.000 2.283 290 E HA 0.535 4.885 4.350 0.000 0.000 0.267 290 E C 1.012 177.641 176.600 0.049 0.000 1.045 290 E CA -0.096 56.348 56.400 0.074 0.000 0.884 290 E CB 0.307 30.029 29.700 0.037 0.000 1.106 290 E HN 0.682 nan 8.360 nan 0.000 0.408 291 K N -0.616 119.801 120.400 0.030 0.000 2.360 291 K HA 0.014 4.335 4.320 0.000 0.000 0.201 291 K C 1.794 178.414 176.600 0.034 0.000 1.046 291 K CA 2.128 58.437 56.287 0.036 0.000 0.945 291 K CB -1.202 31.322 32.500 0.041 0.000 0.750 291 K HN 0.874 nan 8.250 nan 0.000 0.464 292 D N 0.023 120.387 120.400 -0.060 0.000 2.350 292 D HA 0.074 4.714 4.640 0.000 0.000 0.213 292 D C 0.998 177.219 176.300 -0.130 0.000 1.031 292 D CA 0.593 54.426 54.000 -0.279 0.000 0.861 292 D CB -0.281 40.335 40.800 -0.307 0.000 0.926 292 D HN 0.439 nan 8.370 nan 0.000 0.520 293 T N 1.225 115.770 114.554 -0.015 0.000 2.761 293 T HA 0.454 4.805 4.350 0.000 0.000 0.287 293 T C 0.984 175.733 174.700 0.082 0.000 0.931 293 T CA 0.227 62.313 62.100 -0.024 0.000 1.164 293 T CB 1.087 69.857 68.868 -0.163 0.000 0.876 293 T HN 0.418 nan 8.240 nan 0.000 0.534 294 A N 5.019 127.942 122.820 0.170 0.000 3.029 294 A HA 0.411 4.731 4.320 0.000 0.000 0.251 294 A C 0.359 178.033 177.584 0.151 0.000 1.749 294 A CA -0.266 51.930 52.037 0.265 0.000 1.386 294 A CB -0.781 18.279 19.000 0.100 0.000 1.043 294 A HN 0.901 nan 8.150 nan 0.000 0.638 295 I N 0.509 121.105 120.570 0.043 0.000 2.545 295 I HA 0.515 4.685 4.170 0.000 0.000 0.292 295 I C -1.437 174.644 176.117 -0.059 0.000 1.040 295 I CA -0.838 60.431 61.300 -0.052 0.000 1.068 295 I CB 2.206 40.056 38.000 -0.250 0.000 1.251 295 I HN -0.040 nan 8.210 nan 0.000 0.424 296 V N 7.761 127.710 119.914 0.057 0.000 2.378 296 V HA 0.355 4.475 4.120 0.000 0.000 0.288 296 V C -0.243 175.937 176.094 0.144 0.000 1.016 296 V CA -0.609 61.731 62.300 0.067 0.000 0.840 296 V CB 1.682 33.571 31.823 0.109 0.000 0.994 296 V HN 0.451 nan 8.190 nan 0.000 0.431 297 V N 6.642 126.654 119.914 0.163 0.000 2.407 297 V HA 0.496 4.616 4.120 0.000 0.000 0.278 297 V C 0.158 176.467 176.094 0.358 0.000 1.037 297 V CA -0.192 62.272 62.300 0.272 0.000 0.900 297 V CB 1.300 33.296 31.823 0.289 0.000 0.983 297 V HN 0.793 nan 8.190 nan 0.000 0.459 298 M N 3.787 123.654 119.600 0.445 0.000 2.598 298 M HA 0.872 5.352 4.480 0.000 0.000 0.317 298 M C -0.275 176.267 176.300 0.403 0.000 1.179 298 M CA -0.489 55.127 55.300 0.526 0.000 0.936 298 M CB 2.412 35.356 32.600 0.575 0.000 1.713 298 M HN 0.745 nan 8.290 nan 0.000 0.460 299 A N 1.262 124.231 122.820 0.248 0.000 2.602 299 A HA 1.002 5.322 4.320 0.000 0.000 0.290 299 A C -1.966 175.622 177.584 0.008 0.000 1.114 299 A CA -0.628 51.294 52.037 -0.193 0.000 0.683 299 A CB 1.631 20.317 19.000 -0.524 0.000 1.281 299 A HN 0.935 nan 8.150 nan 0.000 0.416 300 A N -0.356 122.422 122.820 -0.070 0.000 2.486 300 A HA 0.957 5.277 4.320 0.000 0.000 0.300 300 A C -0.476 177.102 177.584 -0.010 0.000 1.048 300 A CA 0.053 52.132 52.037 0.070 0.000 0.696 300 A CB 1.710 20.871 19.000 0.268 0.000 1.278 300 A HN 2.117 nan 8.150 nan 0.000 0.405 301 T N -0.528 114.029 114.554 0.005 0.000 2.786 301 T HA 0.415 4.765 4.350 0.000 0.000 0.316 301 T C -0.127 174.576 174.700 0.005 0.000 1.503 301 T CA 0.034 62.126 62.100 -0.013 0.000 1.019 301 T CB 1.596 70.434 68.868 -0.050 0.000 1.415 301 T HN 0.793 nan 8.240 nan 0.000 0.496 302 N N -0.076 118.624 118.700 0.001 0.000 2.257 302 N HA 0.249 4.989 4.740 0.000 0.000 0.200 302 N C 0.466 175.975 175.510 -0.001 0.000 1.163 302 N CA 0.569 53.622 53.050 0.005 0.000 0.891 302 N CB 0.518 39.008 38.487 0.006 0.000 1.067 302 N HN 0.658 nan 8.380 nan 0.000 0.497 303 R N 0.904 121.399 120.500 -0.008 0.000 2.860 303 R HA 0.454 4.794 4.340 0.000 0.000 0.282 303 R C -2.311 173.981 176.300 -0.013 0.000 1.408 303 R CA -1.353 54.742 56.100 -0.009 0.000 1.636 303 R CB -0.155 30.139 30.300 -0.010 0.000 1.187 303 R HN 0.227 nan 8.270 nan 0.000 0.611 304 P HA -0.083 nan 4.420 nan 0.000 0.237 304 P C 0.192 177.489 177.300 -0.004 0.000 1.178 304 P CA 1.255 64.348 63.100 -0.011 0.000 0.766 304 P CB 0.452 32.151 31.700 -0.001 0.000 0.876 305 D N 0.105 120.503 120.400 -0.002 0.000 2.249 305 D HA -0.098 4.543 4.640 0.000 0.000 0.205 305 D C 1.411 177.710 176.300 -0.002 0.000 0.962 305 D CA 0.563 54.563 54.000 0.000 0.000 0.860 305 D CB -1.026 39.774 40.800 0.001 0.000 0.955 305 D HN 0.290 nan 8.370 nan 0.000 0.505 306 I N -1.993 118.573 120.570 -0.006 0.000 3.856 306 I HA 0.350 4.520 4.170 0.000 0.000 0.333 306 I C -0.459 175.652 176.117 -0.009 0.000 1.525 306 I CA -0.764 60.533 61.300 -0.006 0.000 1.173 306 I CB 0.083 38.079 38.000 -0.007 0.000 1.175 306 I HN -0.134 nan 8.210 nan 0.000 0.424 307 L N 1.737 122.954 121.223 -0.011 0.000 2.325 307 L HA 0.428 4.768 4.340 0.000 0.000 0.279 307 L C 0.273 177.140 176.870 -0.005 0.000 1.054 307 L CA 0.027 54.857 54.840 -0.016 0.000 0.804 307 L CB 1.043 43.085 42.059 -0.028 0.000 1.200 307 L HN 0.142 nan 8.230 nan 0.000 0.436 308 D N 5.405 125.803 120.400 -0.003 0.000 2.520 308 D HA -0.024 4.616 4.640 0.000 0.000 0.243 308 D C -1.723 174.585 176.300 0.014 0.000 1.160 308 D CA -0.841 53.162 54.000 0.005 0.000 0.877 308 D CB 1.528 42.332 40.800 0.006 0.000 1.150 308 D HN 0.386 nan 8.370 nan 0.000 0.494 309 P HA -0.169 nan 4.420 nan 0.000 0.218 309 P C 0.970 178.287 177.300 0.028 0.000 1.146 309 P CA 1.527 64.639 63.100 0.020 0.000 0.820 309 P CB 0.160 31.868 31.700 0.013 0.000 0.778 310 A N -0.672 122.162 122.820 0.024 0.000 1.978 310 A HA -0.179 4.141 4.320 0.000 0.000 0.220 310 A C 2.097 179.712 177.584 0.052 0.000 1.170 310 A CA 1.380 53.432 52.037 0.024 0.000 0.636 310 A CB -1.616 17.390 19.000 0.011 0.000 0.810 310 A HN 0.171 nan 8.150 nan 0.000 0.448 311 L N -0.852 120.419 121.223 0.080 0.000 2.362 311 L HA -0.059 4.281 4.340 0.000 0.000 0.219 311 L C 1.687 178.690 176.870 0.221 0.000 1.134 311 L CA 0.582 55.527 54.840 0.175 0.000 0.807 311 L CB -0.214 41.930 42.059 0.142 0.000 0.927 311 L HN 0.389 nan 8.230 nan 0.000 0.447 312 L N -1.454 119.845 121.223 0.126 0.000 2.640 312 L HA 0.146 4.486 4.340 0.000 0.000 0.230 312 L C 0.960 177.876 176.870 0.078 0.000 1.123 312 L CA -0.244 54.667 54.840 0.119 0.000 0.900 312 L CB -0.084 42.024 42.059 0.080 0.000 1.146 312 L HN 0.095 nan 8.230 nan 0.000 0.484 313 R N 1.628 122.160 120.500 0.054 0.000 2.738 313 R HA 0.155 4.495 4.340 0.000 0.000 0.268 313 R C -2.089 174.221 176.300 0.017 0.000 1.062 313 R CA -1.598 54.519 56.100 0.027 0.000 1.158 313 R CB -0.196 30.111 30.300 0.013 0.000 1.046 313 R HN -0.134 nan 8.270 nan 0.000 0.493 314 P HA -0.133 nan 4.420 nan 0.000 0.264 314 P C 0.415 177.704 177.300 -0.018 0.000 1.183 314 P CA 0.996 64.096 63.100 -0.001 0.000 0.763 314 P CB 0.608 32.308 31.700 0.000 0.000 0.807 315 G N 2.715 111.500 108.800 -0.025 0.000 2.241 315 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 315 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 315 G C 0.668 175.520 174.900 -0.080 0.000 0.998 315 G CA 0.324 45.401 45.100 -0.038 0.000 0.621 315 G HN 0.578 nan 8.290 nan 0.000 0.519 316 R N -1.149 119.293 120.500 -0.096 0.000 2.120 316 R HA 0.672 5.013 4.340 0.000 0.000 0.117 316 R C 0.053 176.191 176.300 -0.271 0.000 1.688 316 R CA -0.419 55.560 56.100 -0.202 0.000 1.540 316 R CB -0.238 30.015 30.300 -0.079 0.000 1.245 316 R HN 0.073 nan 8.270 nan 0.000 0.482 317 F N 2.588 122.558 119.950 0.033 0.000 2.660 317 F HA 0.118 4.645 4.527 0.000 0.000 0.342 317 F C 0.187 176.008 175.800 0.034 0.000 1.195 317 F CA -0.441 57.586 58.000 0.045 0.000 1.300 317 F CB 0.066 39.093 39.000 0.045 0.000 1.616 317 F HN 0.401 nan 8.300 nan 0.000 0.592 318 D N -0.597 119.870 120.400 0.112 0.000 2.325 318 D HA 0.022 4.662 4.640 0.000 0.000 0.234 318 D C 0.613 176.961 176.300 0.080 0.000 1.122 318 D CA -0.075 53.975 54.000 0.083 0.000 0.850 318 D CB 0.093 40.916 40.800 0.039 0.000 0.921 318 D HN 0.101 nan 8.370 nan 0.000 0.513 319 R N 0.579 121.145 120.500 0.111 0.000 2.473 319 R HA 0.344 4.684 4.340 0.000 0.000 0.303 319 R C -1.380 174.992 176.300 0.121 0.000 1.002 319 R CA -0.374 55.783 56.100 0.096 0.000 0.884 319 R CB 0.884 31.232 30.300 0.080 0.000 1.173 319 R HN -0.018 nan 8.270 nan 0.000 0.464 320 Q N 4.061 123.916 119.800 0.092 0.000 2.306 320 Q HA 0.578 4.918 4.340 0.000 0.000 0.265 320 Q C -0.532 175.510 176.000 0.069 0.000 1.022 320 Q CA -0.845 55.009 55.803 0.085 0.000 0.853 320 Q CB 2.737 31.514 28.738 0.065 0.000 1.327 320 Q HN 0.530 nan 8.270 nan 0.000 0.449 321 I N 1.486 122.097 120.570 0.069 0.000 2.500 321 I HA 0.393 4.563 4.170 0.000 0.000 0.286 321 I C -0.514 175.629 176.117 0.043 0.000 1.063 321 I CA -0.873 60.459 61.300 0.054 0.000 1.062 321 I CB 1.856 39.891 38.000 0.060 0.000 1.223 321 I HN 0.618 nan 8.210 nan 0.000 0.435 322 A N 7.838 130.676 122.820 0.031 0.000 2.477 322 A HA 0.636 4.956 4.320 0.000 0.000 0.246 322 A C -0.319 177.276 177.584 0.018 0.000 1.078 322 A CA 0.277 52.328 52.037 0.024 0.000 0.770 322 A CB 0.069 19.080 19.000 0.018 0.000 1.011 322 A HN 0.687 nan 8.150 nan 0.000 0.494 323 I N 2.791 123.374 120.570 0.021 0.000 2.468 323 I HA 0.202 4.372 4.170 0.000 0.000 0.284 323 I C -1.029 175.098 176.117 0.018 0.000 1.038 323 I CA -0.569 60.741 61.300 0.017 0.000 1.083 323 I CB 1.832 39.848 38.000 0.027 0.000 1.223 323 I HN 0.679 nan 8.210 nan 0.000 0.443 324 D N 4.193 124.600 120.400 0.012 0.000 2.411 324 D HA 0.502 5.142 4.640 0.000 0.000 0.251 324 D C 0.443 176.754 176.300 0.019 0.000 1.201 324 D CA -0.355 53.654 54.000 0.014 0.000 0.996 324 D CB 0.736 41.543 40.800 0.011 0.000 1.101 324 D HN 0.591 nan 8.370 nan 0.000 0.504 325 A N 1.140 123.974 122.820 0.023 0.000 2.555 325 A HA 0.232 4.552 4.320 0.000 0.000 0.233 325 A C -1.904 175.700 177.584 0.032 0.000 1.060 325 A CA -0.814 51.242 52.037 0.032 0.000 0.759 325 A CB -0.573 18.451 19.000 0.039 0.000 0.995 325 A HN 0.449 nan 8.150 nan 0.000 0.506 326 P HA 0.089 nan 4.420 nan 0.000 0.267 326 P C -0.694 176.623 177.300 0.028 0.000 1.200 326 P CA -0.072 63.046 63.100 0.031 0.000 0.772 326 P CB 0.470 32.191 31.700 0.035 0.000 0.855 327 D N 1.226 121.635 120.400 0.016 0.000 2.447 327 D HA -0.057 4.583 4.640 0.000 0.000 0.265 327 D C 1.383 177.687 176.300 0.007 0.000 1.250 327 D CA -0.709 53.297 54.000 0.010 0.000 1.046 327 D CB -0.269 40.533 40.800 0.003 0.000 1.095 327 D HN 0.109 nan 8.370 nan 0.000 0.555 328 V N -0.212 119.702 119.914 -0.000 0.000 2.392 328 V HA -0.278 3.843 4.120 0.000 0.000 0.249 328 V C 2.271 178.360 176.094 -0.009 0.000 1.059 328 V CA 2.661 64.956 62.300 -0.009 0.000 1.051 328 V CB -0.691 31.123 31.823 -0.014 0.000 0.658 328 V HN 0.637 nan 8.190 nan 0.000 0.455 329 K N 0.662 121.058 120.400 -0.005 0.000 2.103 329 K HA 0.060 4.380 4.320 0.000 0.000 0.204 329 K C 2.023 178.620 176.600 -0.004 0.000 1.052 329 K CA 1.772 58.056 56.287 -0.005 0.000 0.945 329 K CB -1.110 31.389 32.500 -0.003 0.000 0.722 329 K HN 0.470 nan 8.250 nan 0.000 0.443 330 G N 0.654 109.455 108.800 0.001 0.000 2.418 330 G HA2 -0.244 3.717 3.960 0.000 0.000 0.217 330 G HA3 -0.244 3.717 3.960 0.000 0.000 0.217 330 G C 1.468 176.369 174.900 0.003 0.000 1.158 330 G CA 0.682 45.783 45.100 0.003 0.000 0.771 330 G HN 0.290 nan 8.290 nan 0.000 0.545 331 R N 0.124 120.629 120.500 0.008 0.000 2.075 331 R HA -0.023 4.318 4.340 0.000 0.000 0.232 331 R C 2.423 178.724 176.300 0.002 0.000 1.126 331 R CA 1.109 57.217 56.100 0.013 0.000 0.963 331 R CB -0.388 29.915 30.300 0.005 0.000 0.858 331 R HN 0.435 nan 8.270 nan 0.000 0.435 332 E N 1.406 121.600 120.200 -0.010 0.000 2.077 332 E HA -0.274 4.076 4.350 0.000 0.000 0.193 332 E C 1.992 178.583 176.600 -0.014 0.000 0.989 332 E CA 1.389 57.781 56.400 -0.014 0.000 0.800 332 E CB 0.060 29.750 29.700 -0.017 0.000 0.746 332 E HN 0.352 nan 8.360 nan 0.000 0.452 333 Q N 0.306 120.094 119.800 -0.019 0.000 2.061 333 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 333 Q C 2.419 178.392 176.000 -0.044 0.000 0.984 333 Q CA 1.776 57.556 55.803 -0.038 0.000 0.846 333 Q CB -0.120 28.588 28.738 -0.049 0.000 0.902 333 Q HN 0.374 nan 8.270 nan 0.000 0.421 334 I N 0.485 121.045 120.570 -0.017 0.000 2.226 334 I HA -0.312 3.858 4.170 0.000 0.000 0.245 334 I C 2.265 178.437 176.117 0.092 0.000 1.100 334 I CA 0.891 62.209 61.300 0.031 0.000 1.374 334 I CB -0.221 37.830 38.000 0.083 0.000 1.057 334 I HN 0.273 nan 8.210 nan 0.000 0.413 335 L N 0.217 121.478 121.223 0.064 0.000 2.046 335 L HA -0.199 4.142 4.340 0.000 0.000 0.208 335 L C 2.830 179.725 176.870 0.041 0.000 1.077 335 L CA 1.429 56.308 54.840 0.066 0.000 0.747 335 L CB -0.527 41.545 42.059 0.022 0.000 0.896 335 L HN 0.175 nan 8.230 nan 0.000 0.432 336 R N -0.085 120.416 120.500 0.002 0.000 2.096 336 R HA -0.128 4.213 4.340 0.000 0.000 0.235 336 R C 2.249 178.526 176.300 -0.038 0.000 1.127 336 R CA 1.325 57.416 56.100 -0.015 0.000 0.968 336 R CB -0.468 29.816 30.300 -0.026 0.000 0.861 336 R HN 0.370 nan 8.270 nan 0.000 0.440 337 I N 0.100 120.620 120.570 -0.084 0.000 2.179 337 I HA -0.272 3.898 4.170 0.000 0.000 0.242 337 I C 2.108 178.105 176.117 -0.200 0.000 1.088 337 I CA 1.296 62.490 61.300 -0.176 0.000 1.357 337 I CB -0.372 37.454 38.000 -0.290 0.000 1.051 337 I HN 0.231 nan 8.210 nan 0.000 0.409 338 H N 0.235 119.293 119.070 -0.019 0.000 2.547 338 H HA 0.159 4.715 4.556 0.000 0.000 0.272 338 H C 2.102 177.425 175.328 -0.009 0.000 0.989 338 H CA 1.011 57.052 56.048 -0.011 0.000 1.214 338 H CB 0.184 29.943 29.762 -0.006 0.000 1.389 338 H HN 0.329 nan 8.280 nan 0.000 0.577 339 A N 1.046 123.912 122.820 0.077 0.000 2.169 339 A HA 0.006 4.326 4.320 0.000 0.000 0.212 339 A C 1.263 178.860 177.584 0.021 0.000 1.153 339 A CA -0.157 51.906 52.037 0.044 0.000 0.756 339 A CB -0.122 18.893 19.000 0.025 0.000 0.813 339 A HN 0.165 nan 8.150 nan 0.000 0.471 340 R N -0.643 119.861 120.500 0.006 0.000 2.484 340 R HA 0.333 4.673 4.340 0.000 0.000 0.293 340 R C 1.249 177.552 176.300 0.006 0.000 1.023 340 R CA 0.827 56.924 56.100 -0.004 0.000 1.037 340 R CB 0.031 30.318 30.300 -0.022 0.000 0.951 340 R HN 0.595 nan 8.270 nan 0.000 0.418 341 G N 2.360 111.163 108.800 0.004 0.000 2.213 341 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 341 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 341 G C -0.113 174.793 174.900 0.010 0.000 0.991 341 G CA -0.237 44.867 45.100 0.007 0.000 0.629 341 G HN 0.497 nan 8.290 nan 0.000 0.517 342 K N 1.373 121.780 120.400 0.012 0.000 2.265 342 K HA 0.476 4.796 4.320 0.000 0.000 0.267 342 K C -2.782 173.823 176.600 0.007 0.000 0.994 342 K CA -1.823 54.471 56.287 0.012 0.000 0.860 342 K CB 1.932 34.443 32.500 0.018 0.000 1.099 342 K HN -0.019 nan 8.250 nan 0.000 0.448 343 P HA 0.083 nan 4.420 nan 0.000 0.269 343 P C -0.957 176.344 177.300 0.002 0.000 1.252 343 P CA 0.084 63.185 63.100 0.003 0.000 0.780 343 P CB 0.391 32.092 31.700 0.002 0.000 0.829 344 L N 2.473 123.696 121.223 0.001 0.000 2.309 344 L HA 0.657 4.997 4.340 0.000 0.000 0.282 344 L C 0.823 177.691 176.870 -0.002 0.000 1.036 344 L CA -1.130 53.710 54.840 -0.001 0.000 0.806 344 L CB 1.481 43.539 42.059 -0.001 0.000 1.220 344 L HN 0.299 nan 8.230 nan 0.000 0.429 345 A N 1.664 124.482 122.820 -0.003 0.000 2.346 345 A HA 0.448 4.768 4.320 0.000 0.000 0.252 345 A C 1.188 178.770 177.584 -0.005 0.000 1.089 345 A CA 0.473 52.508 52.037 -0.004 0.000 0.797 345 A CB 0.327 19.325 19.000 -0.004 0.000 1.047 345 A HN 0.939 nan 8.150 nan 0.000 0.494 346 E N 0.599 120.796 120.200 -0.005 0.000 2.160 346 E HA -0.242 4.108 4.350 0.000 0.000 0.195 346 E C 1.133 177.729 176.600 -0.007 0.000 0.991 346 E CA 1.796 58.193 56.400 -0.005 0.000 0.810 346 E CB -0.823 28.874 29.700 -0.005 0.000 0.742 346 E HN 0.866 nan 8.360 nan 0.000 0.466 347 D N -0.341 120.055 120.400 -0.007 0.000 2.363 347 D HA 0.010 4.650 4.640 0.000 0.000 0.226 347 D C 0.333 176.627 176.300 -0.010 0.000 1.020 347 D CA 0.019 54.014 54.000 -0.008 0.000 0.892 347 D CB -0.447 40.349 40.800 -0.008 0.000 0.900 347 D HN 0.283 nan 8.370 nan 0.000 0.531 348 V N 1.430 121.338 119.914 -0.010 0.000 2.479 348 V HA 0.081 4.201 4.120 0.000 0.000 0.281 348 V C 0.026 176.112 176.094 -0.014 0.000 1.031 348 V CA -0.039 62.254 62.300 -0.012 0.000 1.038 348 V CB 0.977 32.794 31.823 -0.009 0.000 0.981 348 V HN 0.110 nan 8.190 nan 0.000 0.478 349 D N 5.065 125.454 120.400 -0.018 0.000 2.462 349 D HA 0.238 4.878 4.640 0.000 0.000 0.249 349 D C 0.537 176.822 176.300 -0.025 0.000 1.117 349 D CA -0.520 53.468 54.000 -0.020 0.000 0.900 349 D CB 1.553 42.340 40.800 -0.021 0.000 1.039 349 D HN 0.229 nan 8.370 nan 0.000 0.516 350 L N 3.017 124.227 121.223 -0.022 0.000 2.201 350 L HA 0.018 4.358 4.340 0.000 0.000 0.212 350 L C 2.336 179.188 176.870 -0.030 0.000 1.105 350 L CA 1.371 56.196 54.840 -0.025 0.000 0.775 350 L CB -0.873 41.176 42.059 -0.017 0.000 0.913 350 L HN 0.512 nan 8.230 nan 0.000 0.440 351 A N -0.939 121.866 122.820 -0.026 0.000 1.898 351 A HA -0.186 4.135 4.320 0.000 0.000 0.216 351 A C 2.246 179.809 177.584 -0.035 0.000 1.181 351 A CA 1.633 53.654 52.037 -0.027 0.000 0.620 351 A CB -0.744 18.243 19.000 -0.021 0.000 0.819 351 A HN 0.338 nan 8.150 nan 0.000 0.442 352 L N -0.465 120.736 121.223 -0.036 0.000 2.093 352 L HA -0.045 4.295 4.340 0.000 0.000 0.208 352 L C 2.214 179.047 176.870 -0.062 0.000 1.085 352 L CA 1.476 56.290 54.840 -0.042 0.000 0.755 352 L CB -0.401 41.636 42.059 -0.036 0.000 0.904 352 L HN 0.431 nan 8.230 nan 0.000 0.435 353 L N -0.791 120.393 121.223 -0.065 0.000 2.042 353 L HA -0.238 4.102 4.340 0.000 0.000 0.210 353 L C 2.510 179.305 176.870 -0.125 0.000 1.076 353 L CA 1.577 56.359 54.840 -0.095 0.000 0.749 353 L CB -0.493 41.519 42.059 -0.077 0.000 0.893 353 L HN 0.444 nan 8.230 nan 0.000 0.432 354 A N -0.075 122.692 122.820 -0.088 0.000 1.902 354 A HA -0.243 4.077 4.320 0.000 0.000 0.217 354 A C 2.200 179.731 177.584 -0.088 0.000 1.181 354 A CA 1.795 53.781 52.037 -0.084 0.000 0.623 354 A CB -0.363 18.609 19.000 -0.047 0.000 0.818 354 A HN 0.405 nan 8.150 nan 0.000 0.443 355 K N -0.516 119.842 120.400 -0.070 0.000 2.147 355 K HA -0.085 4.236 4.320 0.000 0.000 0.205 355 K C 1.602 178.155 176.600 -0.078 0.000 1.049 355 K CA 1.286 57.537 56.287 -0.059 0.000 0.936 355 K CB -0.121 32.352 32.500 -0.044 0.000 0.722 355 K HN 0.361 nan 8.250 nan 0.000 0.446 356 R N 0.778 121.212 120.500 -0.110 0.000 2.356 356 R HA 0.024 4.364 4.340 0.000 0.000 0.234 356 R C 0.497 176.656 176.300 -0.235 0.000 0.929 356 R CA 0.705 56.727 56.100 -0.130 0.000 1.084 356 R CB 0.338 30.572 30.300 -0.110 0.000 1.105 356 R HN 0.184 nan 8.270 nan 0.000 0.515 357 T N -1.395 112.974 114.554 -0.308 0.000 3.448 357 T HA 0.230 4.581 4.350 0.000 0.000 0.271 357 T C -2.414 172.161 174.700 -0.208 0.000 1.002 357 T CA -1.619 60.109 62.100 -0.619 0.000 0.995 357 T CB 0.636 68.911 68.868 -0.988 0.000 1.153 357 T HN -0.059 nan 8.240 nan 0.000 0.510 358 P HA 0.345 nan 4.420 nan 0.000 0.268 358 P C 1.141 178.551 177.300 0.184 0.000 1.205 358 P CA 0.932 64.069 63.100 0.062 0.000 0.771 358 P CB 0.839 32.558 31.700 0.032 0.000 0.858 359 G N 1.699 110.599 108.800 0.166 0.000 2.241 359 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 359 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 359 G C -0.051 174.967 174.900 0.196 0.000 0.998 359 G CA -0.438 44.756 45.100 0.156 0.000 0.621 359 G HN 0.404 nan 8.290 nan 0.000 0.519 360 F N 1.506 121.454 119.950 -0.004 0.000 2.471 360 F HA 0.504 5.031 4.527 0.000 0.000 0.353 360 F C 1.222 177.020 175.800 -0.004 0.000 1.113 360 F CA -0.205 57.792 58.000 -0.006 0.000 1.262 360 F CB 1.204 40.200 39.000 -0.007 0.000 1.146 360 F HN 0.369 nan 8.300 nan 0.000 0.578 361 V N 0.532 120.501 119.914 0.092 0.000 3.093 361 V HA 0.701 4.821 4.120 0.000 0.000 0.320 361 V C 1.048 177.182 176.094 0.066 0.000 1.093 361 V CA -0.285 62.051 62.300 0.059 0.000 1.016 361 V CB 0.865 32.692 31.823 0.007 0.000 1.096 361 V HN 0.818 nan 8.190 nan 0.000 0.452 362 G N 0.104 108.936 108.800 0.054 0.000 2.503 362 G HA2 -0.251 3.709 3.960 0.000 0.000 0.221 362 G HA3 -0.251 3.709 3.960 0.000 0.000 0.221 362 G C 1.409 176.308 174.900 -0.001 0.000 1.131 362 G CA 1.605 46.736 45.100 0.052 0.000 0.756 362 G HN 1.462 nan 8.290 nan 0.000 0.572 363 A N 1.026 123.836 122.820 -0.016 0.000 1.898 363 A HA -0.022 4.298 4.320 0.000 0.000 0.216 363 A C 2.104 179.658 177.584 -0.050 0.000 1.181 363 A CA 1.961 53.968 52.037 -0.051 0.000 0.620 363 A CB -0.336 18.638 19.000 -0.045 0.000 0.819 363 A HN 0.324 nan 8.150 nan 0.000 0.442 364 D N 0.423 120.804 120.400 -0.030 0.000 2.117 364 D HA -0.136 4.505 4.640 0.000 0.000 0.197 364 D C 1.942 178.327 176.300 0.142 0.000 0.987 364 D CA 1.217 55.214 54.000 -0.005 0.000 0.829 364 D CB -0.403 40.294 40.800 -0.173 0.000 0.961 364 D HN 0.472 nan 8.370 nan 0.000 0.460 365 L N 0.809 122.125 121.223 0.154 0.000 2.093 365 L HA -0.136 4.204 4.340 0.000 0.000 0.208 365 L C 2.951 179.812 176.870 -0.016 0.000 1.085 365 L CA 1.600 56.508 54.840 0.112 0.000 0.755 365 L CB -0.812 41.308 42.059 0.102 0.000 0.904 365 L HN 0.063 nan 8.230 nan 0.000 0.435 366 E N 0.851 120.964 120.200 -0.145 0.000 2.072 366 E HA -0.228 4.122 4.350 0.000 0.000 0.191 366 E C 1.819 178.335 176.600 -0.141 0.000 0.985 366 E CA 1.727 57.937 56.400 -0.316 0.000 0.801 366 E CB -0.929 28.470 29.700 -0.501 0.000 0.750 366 E HN 0.602 nan 8.360 nan 0.000 0.452 367 N N -0.219 118.435 118.700 -0.077 0.000 2.309 367 N HA 0.034 4.774 4.740 0.000 0.000 0.182 367 N C 1.809 177.318 175.510 -0.002 0.000 1.018 367 N CA 0.894 53.922 53.050 -0.036 0.000 0.876 367 N CB -0.062 38.408 38.487 -0.029 0.000 0.972 367 N HN 0.424 nan 8.380 nan 0.000 0.434 368 L N 0.437 121.677 121.223 0.030 0.000 1.994 368 L HA -0.142 4.198 4.340 0.000 0.000 0.208 368 L C 1.700 178.582 176.870 0.021 0.000 1.071 368 L CA 1.281 56.152 54.840 0.053 0.000 0.745 368 L CB -0.169 41.945 42.059 0.092 0.000 0.892 368 L HN 0.203 nan 8.230 nan 0.000 0.431 369 L N -0.180 121.048 121.223 0.008 0.000 2.046 369 L HA -0.247 4.093 4.340 0.000 0.000 0.208 369 L C 2.334 179.206 176.870 0.004 0.000 1.077 369 L CA 1.728 56.573 54.840 0.008 0.000 0.747 369 L CB -0.728 41.342 42.059 0.018 0.000 0.896 369 L HN 0.413 nan 8.230 nan 0.000 0.432 370 N N -0.156 118.539 118.700 -0.008 0.000 2.120 370 N HA -0.209 4.531 4.740 0.000 0.000 0.188 370 N C 1.840 177.349 175.510 -0.001 0.000 1.024 370 N CA 1.156 54.202 53.050 -0.006 0.000 0.852 370 N CB 0.095 38.571 38.487 -0.018 0.000 1.003 370 N HN 0.150 nan 8.380 nan 0.000 0.424 371 E N -0.106 120.095 120.200 0.000 0.000 2.150 371 E HA -0.084 4.266 4.350 0.000 0.000 0.193 371 E C 1.788 178.392 176.600 0.006 0.000 0.985 371 E CA 0.899 57.302 56.400 0.004 0.000 0.814 371 E CB -0.335 29.370 29.700 0.009 0.000 0.752 371 E HN 0.530 nan 8.360 nan 0.000 0.466 372 A N 1.261 124.085 122.820 0.007 0.000 1.897 372 A HA 0.024 4.344 4.320 0.000 0.000 0.215 372 A C 2.403 179.990 177.584 0.005 0.000 1.181 372 A CA 1.599 53.640 52.037 0.006 0.000 0.620 372 A CB -0.424 18.579 19.000 0.006 0.000 0.821 372 A HN 0.250 nan 8.150 nan 0.000 0.443 373 A N -0.154 122.669 122.820 0.005 0.000 1.902 373 A HA -0.036 4.284 4.320 0.000 0.000 0.217 373 A C 2.169 179.755 177.584 0.004 0.000 1.181 373 A CA 1.451 53.491 52.037 0.005 0.000 0.623 373 A CB -0.581 18.424 19.000 0.007 0.000 0.818 373 A HN 0.463 nan 8.150 nan 0.000 0.443 374 L N -0.755 120.470 121.223 0.003 0.000 2.017 374 L HA -0.223 4.117 4.340 0.000 0.000 0.208 374 L C 3.221 180.093 176.870 0.002 0.000 1.073 374 L CA 1.336 56.177 54.840 0.002 0.000 0.745 374 L CB -0.930 41.130 42.059 0.001 0.000 0.894 374 L HN 0.508 nan 8.230 nan 0.000 0.432 375 L N -0.551 120.674 121.223 0.003 0.000 1.970 375 L HA -0.166 4.174 4.340 0.000 0.000 0.212 375 L C 2.842 179.713 176.870 0.002 0.000 1.071 375 L CA 2.570 57.411 54.840 0.003 0.000 0.751 375 L CB -2.023 40.038 42.059 0.003 0.000 0.889 375 L HN 0.377 nan 8.230 nan 0.000 0.432 376 A N -0.909 121.912 122.820 0.002 0.000 1.933 376 A HA 0.120 4.440 4.320 0.000 0.000 0.218 376 A C 2.766 180.351 177.584 0.002 0.000 1.175 376 A CA 2.404 54.442 52.037 0.002 0.000 0.628 376 A CB -0.920 18.081 19.000 0.002 0.000 0.814 376 A HN 1.399 nan 8.150 nan 0.000 0.444 377 A N -0.680 122.142 122.820 0.002 0.000 1.897 377 A HA -0.080 4.240 4.320 0.000 0.000 0.215 377 A C 2.251 179.836 177.584 0.002 0.000 1.181 377 A CA 1.454 53.493 52.037 0.002 0.000 0.620 377 A CB -0.427 18.574 19.000 0.002 0.000 0.821 377 A HN 0.511 nan 8.150 nan 0.000 0.443 378 R N -0.036 120.465 120.500 0.001 0.000 2.062 378 R HA -0.100 4.240 4.340 0.000 0.000 0.231 378 R C 1.472 177.773 176.300 0.001 0.000 1.136 378 R CA 1.575 57.675 56.100 0.001 0.000 0.948 378 R CB -0.241 30.060 30.300 0.001 0.000 0.845 378 R HN 0.614 nan 8.270 nan 0.000 0.430 379 E N -0.576 119.624 120.200 0.001 0.000 2.520 379 E HA -0.011 4.340 4.350 0.000 0.000 0.201 379 E C 0.570 177.171 176.600 0.001 0.000 1.122 379 E CA 0.398 56.798 56.400 0.001 0.000 0.896 379 E CB 0.079 29.780 29.700 0.001 0.000 0.891 379 E HN 0.641 nan 8.360 nan 0.000 0.533 380 G N 2.157 110.958 108.800 0.001 0.000 2.203 380 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 380 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 380 G C 0.263 175.163 174.900 0.001 0.000 1.012 380 G CA 0.493 45.594 45.100 0.001 0.000 0.749 380 G HN 0.186 nan 8.290 nan 0.000 0.512 381 R N -1.082 119.419 120.500 0.001 0.000 2.560 381 R HA 0.693 5.033 4.340 0.000 0.000 0.270 381 R C 1.667 177.967 176.300 0.001 0.000 1.074 381 R CA 0.766 56.866 56.100 0.001 0.000 1.140 381 R CB 0.289 30.589 30.300 0.000 0.000 1.073 381 R HN 0.385 nan 8.270 nan 0.000 0.527 382 R N 1.867 122.367 120.500 0.000 0.000 2.290 382 R HA 0.204 4.545 4.340 0.000 0.000 0.197 382 R C 0.094 176.394 176.300 0.001 0.000 0.913 382 R CA 0.938 57.039 56.100 0.001 0.000 1.040 382 R CB -0.292 30.008 30.300 0.000 0.000 0.992 382 R HN 0.476 nan 8.270 nan 0.000 0.500 383 K N -0.410 119.990 120.400 0.000 0.000 2.498 383 K HA 0.545 4.865 4.320 0.000 0.000 0.254 383 K C -1.274 175.326 176.600 0.000 0.000 0.933 383 K CA -0.776 55.511 56.287 0.000 0.000 0.806 383 K CB 2.615 35.114 32.500 -0.001 0.000 1.301 383 K HN 0.108 nan 8.250 nan 0.000 0.432 384 I N 2.665 123.235 120.570 0.001 0.000 2.416 384 I HA 0.079 4.249 4.170 0.000 0.000 0.288 384 I C 0.895 177.011 176.117 -0.001 0.000 1.051 384 I CA -0.103 61.197 61.300 0.000 0.000 1.375 384 I CB 0.988 38.989 38.000 0.002 0.000 1.407 384 I HN 0.666 nan 8.210 nan 0.000 0.516 385 T N 2.103 116.655 114.554 -0.002 0.000 2.912 385 T HA 0.274 4.625 4.350 0.000 0.000 0.280 385 T C 0.728 175.424 174.700 -0.006 0.000 0.989 385 T CA -0.824 61.274 62.100 -0.004 0.000 0.995 385 T CB 1.550 70.415 68.868 -0.004 0.000 1.077 385 T HN 0.539 nan 8.240 nan 0.000 0.531 386 M N 0.596 120.191 119.600 -0.009 0.000 2.159 386 M HA 0.107 4.587 4.480 0.000 0.000 0.263 386 M C 2.069 178.362 176.300 -0.012 0.000 1.063 386 M CA 1.708 57.001 55.300 -0.013 0.000 1.110 386 M CB -0.897 31.694 32.600 -0.014 0.000 1.374 386 M HN 0.716 nan 8.290 nan 0.000 0.411 387 K N -0.177 120.217 120.400 -0.009 0.000 2.097 387 K HA -0.162 4.159 4.320 0.000 0.000 0.206 387 K C 1.579 178.177 176.600 -0.004 0.000 1.049 387 K CA 1.507 57.790 56.287 -0.007 0.000 0.933 387 K CB -0.353 32.145 32.500 -0.004 0.000 0.717 387 K HN 0.401 nan 8.250 nan 0.000 0.442 388 D N 1.083 121.481 120.400 -0.003 0.000 2.117 388 D HA -0.154 4.486 4.640 0.000 0.000 0.197 388 D C 1.961 178.261 176.300 0.000 0.000 0.987 388 D CA 1.051 55.051 54.000 -0.000 0.000 0.829 388 D CB -0.152 40.648 40.800 0.000 0.000 0.961 388 D HN 0.162 nan 8.370 nan 0.000 0.460 389 L N 0.774 121.994 121.223 -0.005 0.000 2.093 389 L HA -0.126 4.214 4.340 0.000 0.000 0.208 389 L C 2.328 179.191 176.870 -0.011 0.000 1.085 389 L CA 1.031 55.866 54.840 -0.008 0.000 0.755 389 L CB -0.323 41.726 42.059 -0.017 0.000 0.904 389 L HN -0.015 nan 8.230 nan 0.000 0.435 390 E N 0.094 120.286 120.200 -0.013 0.000 2.106 390 E HA -0.201 4.150 4.350 0.000 0.000 0.192 390 E C 2.390 178.992 176.600 0.003 0.000 0.984 390 E CA 1.260 57.652 56.400 -0.013 0.000 0.806 390 E CB -0.058 29.633 29.700 -0.015 0.000 0.750 390 E HN 0.621 nan 8.360 nan 0.000 0.458 391 E N 1.240 121.444 120.200 0.006 0.000 2.072 391 E HA 0.074 4.424 4.350 0.000 0.000 0.190 391 E C 1.620 178.234 176.600 0.022 0.000 0.982 391 E CA 0.910 57.318 56.400 0.013 0.000 0.803 391 E CB -0.479 29.226 29.700 0.008 0.000 0.755 391 E HN 0.258 nan 8.360 nan 0.000 0.453 392 A N 1.952 124.785 122.820 0.022 0.000 3.004 392 A HA 0.416 4.736 4.320 0.000 0.000 0.254 392 A C 1.332 178.953 177.584 0.062 0.000 1.857 392 A CA 0.533 52.590 52.037 0.032 0.000 1.460 392 A CB -1.779 17.236 19.000 0.024 0.000 0.963 392 A HN 0.863 nan 8.150 nan 0.000 0.624 393 S N 0.000 115.769 115.700 0.115 0.000 2.498 393 S HA 0.000 4.470 4.470 0.000 0.000 0.327 393 S CA 0.000 58.253 58.200 0.089 0.000 1.107 393 S CB 0.000 63.242 63.200 0.069 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517