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 2ps9_1_A DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKG 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.573 177.584 -0.018 0.000 1.274 27 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 27 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 28 V N 1.306 121.209 119.914 -0.019 0.000 2.465 28 V HA 0.497 4.664 4.120 0.078 0.000 0.279 28 V C -0.004 176.076 176.094 -0.024 0.000 1.045 28 V CA -0.444 61.843 62.300 -0.021 0.000 0.938 28 V CB 1.397 33.205 31.823 -0.024 0.000 0.986 28 V HN 0.715 nan 8.190 nan 0.000 0.467 29 V N 4.526 124.425 119.914 -0.025 0.000 2.384 29 V HA 0.720 4.887 4.120 0.078 0.000 0.287 29 V C 0.411 176.489 176.094 -0.027 0.000 1.020 29 V CA -0.418 61.864 62.300 -0.029 0.000 0.850 29 V CB 1.509 33.313 31.823 -0.031 0.000 0.987 29 V HN 1.007 nan 8.190 nan 0.000 0.436 30 A N 3.545 126.341 122.820 -0.041 0.000 2.312 30 A HA 0.646 5.012 4.320 0.078 0.000 0.328 30 A C 1.207 178.766 177.584 -0.042 0.000 1.158 30 A CA 0.176 52.185 52.037 -0.047 0.000 0.821 30 A CB 1.280 20.222 19.000 -0.096 0.000 1.170 30 A HN 1.009 nan 8.150 nan 0.000 0.490 31 S N 2.261 117.958 115.700 -0.005 0.000 2.345 31 S HA 0.034 4.551 4.470 0.078 0.000 0.220 31 S C 0.615 175.200 174.600 -0.026 0.000 1.031 31 S CA 0.857 59.084 58.200 0.045 0.000 0.996 31 S CB -0.690 62.562 63.200 0.088 0.000 0.882 31 S HN 0.575 nan 8.310 nan 0.000 0.445 32 L N 0.340 121.452 121.223 -0.185 0.000 2.323 32 L HA 0.511 4.898 4.340 0.078 0.000 0.265 32 L C 1.268 177.837 176.870 -0.501 0.000 1.012 32 L CA -0.923 53.698 54.840 -0.366 0.000 0.820 32 L CB 1.505 43.214 42.059 -0.584 0.000 1.334 32 L HN -0.032 nan 8.230 nan 0.000 0.427 33 K N 1.112 121.153 120.400 -0.599 0.000 2.009 33 K HA -0.100 4.267 4.320 0.078 0.000 0.210 33 K C -0.892 174.925 176.600 -1.306 0.000 1.049 33 K CA 1.693 57.502 56.287 -0.797 0.000 0.929 33 K CB -0.593 31.489 32.500 -0.696 0.000 0.714 33 K HN 0.435 nan 8.250 nan 0.000 0.440 34 P HA -0.126 nan 4.420 nan 0.000 0.218 34 P C 1.260 178.314 177.300 -0.410 0.000 1.148 34 P CA 0.911 63.390 63.100 -1.035 0.000 0.822 34 P CB 0.087 31.265 31.700 -0.870 0.000 0.784 35 V N 0.090 119.750 119.914 -0.423 0.000 2.343 35 V HA -0.184 3.983 4.120 0.078 0.000 0.247 35 V C 2.624 178.604 176.094 -0.190 0.000 1.051 35 V CA 2.474 64.650 62.300 -0.207 0.000 1.036 35 V CB -1.956 29.761 31.823 -0.177 0.000 0.654 35 V HN 0.176 nan 8.190 nan 0.000 0.451 36 G N -0.541 108.084 108.800 -0.291 0.000 2.432 36 G HA2 -0.222 3.784 3.960 0.078 0.000 0.219 36 G HA3 -0.222 3.784 3.960 0.078 0.000 0.219 36 G C 1.371 176.256 174.900 -0.026 0.000 1.135 36 G CA 0.705 45.691 45.100 -0.190 0.000 0.767 36 G HN 0.430 nan 8.290 nan 0.000 0.550 37 F N 0.952 120.888 119.950 -0.023 0.000 2.134 37 F HA 0.090 4.664 4.527 0.079 0.000 0.299 37 F C 2.626 178.469 175.800 0.072 0.000 1.097 37 F CA -0.042 58.007 58.000 0.082 0.000 1.264 37 F CB -0.850 38.280 39.000 0.217 0.000 1.001 37 F HN 0.090 nan 8.300 nan 0.000 0.479 38 I N 0.044 120.697 120.570 0.139 0.000 2.142 38 I HA -0.301 3.916 4.170 0.078 0.000 0.240 38 I C 2.682 178.668 176.117 -0.218 0.000 1.078 38 I CA 1.344 62.534 61.300 -0.183 0.000 1.343 38 I CB -0.964 36.852 38.000 -0.306 0.000 1.046 38 I HN 0.070 nan 8.210 nan 0.000 0.405 39 A N 0.963 123.710 122.820 -0.122 0.000 1.917 39 A HA -0.281 4.086 4.320 0.078 0.000 0.219 39 A C 2.472 180.025 177.584 -0.052 0.000 1.182 39 A CA 2.664 54.646 52.037 -0.092 0.000 0.633 39 A CB -0.996 17.968 19.000 -0.062 0.000 0.819 39 A HN 0.572 nan 8.150 nan 0.000 0.448 40 S N -0.388 115.317 115.700 0.009 0.000 2.453 40 S HA 0.224 4.741 4.470 0.078 0.000 0.231 40 S C 1.981 176.609 174.600 0.047 0.000 1.005 40 S CA 1.047 59.273 58.200 0.044 0.000 0.949 40 S CB -0.460 62.798 63.200 0.096 0.000 0.774 40 S HN 0.866 nan 8.310 nan 0.000 0.510 41 A N 2.302 125.143 122.820 0.035 0.000 1.898 41 A HA 0.092 4.459 4.320 0.078 0.000 0.216 41 A C 2.124 179.707 177.584 -0.002 0.000 1.181 41 A CA 1.397 53.467 52.037 0.055 0.000 0.620 41 A CB -0.570 18.487 19.000 0.095 0.000 0.819 41 A HN 0.505 nan 8.150 nan 0.000 0.442 42 I N -0.393 120.121 120.570 -0.093 0.000 2.406 42 I HA -0.048 4.169 4.170 0.078 0.000 0.249 42 I C 2.557 178.673 176.117 -0.001 0.000 1.122 42 I CA 1.173 62.444 61.300 -0.047 0.000 1.431 42 I CB -1.514 36.435 38.000 -0.085 0.000 1.087 42 I HN 0.319 nan 8.210 nan 0.000 0.424 43 A N -0.074 122.739 122.820 -0.011 0.000 2.251 43 A HA -0.045 4.321 4.320 0.078 0.000 0.209 43 A C 0.742 178.334 177.584 0.013 0.000 1.187 43 A CA -0.132 51.904 52.037 -0.001 0.000 0.823 43 A CB -0.768 18.226 19.000 -0.011 0.000 0.846 43 A HN 0.346 nan 8.150 nan 0.000 0.486 44 D N -0.291 120.125 120.400 0.026 0.000 2.520 44 D HA 0.328 5.015 4.640 0.078 0.000 0.243 44 D C 1.392 177.709 176.300 0.030 0.000 1.160 44 D CA 1.759 55.780 54.000 0.034 0.000 0.877 44 D CB 0.015 40.844 40.800 0.049 0.000 1.150 44 D HN 0.488 nan 8.370 nan 0.000 0.494 45 G N 1.933 110.748 108.800 0.024 0.000 2.184 45 G HA2 -0.277 3.730 3.960 0.078 0.000 0.264 45 G HA3 -0.277 3.730 3.960 0.078 0.000 0.264 45 G C 0.871 175.779 174.900 0.014 0.000 0.975 45 G CA 0.362 45.474 45.100 0.020 0.000 0.642 45 G HN 0.510 nan 8.290 nan 0.000 0.536 46 V N -1.294 118.626 119.914 0.010 0.000 2.996 46 V HA 0.499 4.666 4.120 0.078 0.000 0.235 46 V C 1.148 177.241 176.094 -0.002 0.000 1.205 46 V CA 1.942 64.243 62.300 0.002 0.000 1.225 46 V CB 1.142 32.964 31.823 -0.002 0.000 0.995 46 V HN 0.641 nan 8.190 nan 0.000 0.484 47 T N -1.002 113.551 114.554 -0.001 0.000 2.739 47 T HA 0.451 4.848 4.350 0.078 0.000 0.303 47 T C -1.707 172.994 174.700 0.000 0.000 1.389 47 T CA -0.514 61.584 62.100 -0.003 0.000 1.001 47 T CB 1.950 70.812 68.868 -0.010 0.000 1.436 47 T HN 0.240 nan 8.240 nan 0.000 0.500 48 E N 0.839 121.038 120.200 -0.001 0.000 2.349 48 E HA 0.558 4.954 4.350 0.078 0.000 0.262 48 E C -0.652 175.947 176.600 -0.003 0.000 1.088 48 E CA -0.219 56.182 56.400 0.001 0.000 0.899 48 E CB 1.006 30.706 29.700 0.000 0.000 1.044 48 E HN 0.424 nan 8.360 nan 0.000 0.420 49 T N 2.095 116.649 114.554 0.001 0.000 2.812 49 T HA 0.361 4.758 4.350 0.078 0.000 0.282 49 T C -0.688 174.006 174.700 -0.010 0.000 0.990 49 T CA -0.796 61.300 62.100 -0.006 0.000 0.960 49 T CB 0.782 69.650 68.868 0.000 0.000 0.948 49 T HN 0.307 nan 8.240 nan 0.000 0.438 50 E N 1.451 121.638 120.200 -0.022 0.000 2.207 50 E HA 0.636 5.033 4.350 0.078 0.000 0.270 50 E C -0.962 175.608 176.600 -0.051 0.000 0.927 50 E CA -0.975 55.407 56.400 -0.029 0.000 0.799 50 E CB 2.142 31.827 29.700 -0.024 0.000 1.172 50 E HN 0.238 nan 8.360 nan 0.000 0.404 51 V N 3.679 123.553 119.914 -0.066 0.000 2.459 51 V HA 0.142 4.309 4.120 0.078 0.000 0.295 51 V C 1.022 177.066 176.094 -0.083 0.000 1.029 51 V CA -0.363 61.876 62.300 -0.101 0.000 0.874 51 V CB 1.349 33.076 31.823 -0.161 0.000 0.985 51 V HN 0.727 nan 8.190 nan 0.000 0.438 52 L N 3.370 124.556 121.223 -0.061 0.000 2.044 52 L HA 0.068 4.455 4.340 0.078 0.000 0.205 52 L C 1.055 177.847 176.870 -0.129 0.000 1.075 52 L CA 1.021 55.847 54.840 -0.023 0.000 0.747 52 L CB -0.007 42.105 42.059 0.088 0.000 0.903 52 L HN 0.447 nan 8.230 nan 0.000 0.435 53 L N 2.043 123.114 121.223 -0.253 0.000 2.385 53 L HA 0.255 4.641 4.340 0.078 0.000 0.281 53 L C -2.147 174.473 176.870 -0.417 0.000 1.106 53 L CA -1.517 52.981 54.840 -0.569 0.000 0.856 53 L CB 0.187 41.923 42.059 -0.538 0.000 1.186 53 L HN -0.191 nan 8.230 nan 0.000 0.453 54 P HA 0.077 nan 4.420 nan 0.000 0.269 54 P C -1.104 176.074 177.300 -0.203 0.000 1.215 54 P CA -0.317 62.650 63.100 -0.223 0.000 0.780 54 P CB 0.372 31.984 31.700 -0.147 0.000 0.898 55 D N 0.880 121.205 120.400 -0.124 0.000 2.525 55 D HA 0.227 4.914 4.640 0.078 0.000 0.235 55 D C 1.649 177.910 176.300 -0.065 0.000 1.137 55 D CA 1.842 55.793 54.000 -0.081 0.000 0.868 55 D CB -0.080 40.699 40.800 -0.034 0.000 1.180 55 D HN 0.679 nan 8.370 nan 0.000 0.465 56 G N 0.780 109.553 108.800 -0.044 0.000 2.253 56 G HA2 -0.195 3.812 3.960 0.078 0.000 0.251 56 G HA3 -0.195 3.812 3.960 0.078 0.000 0.251 56 G C 0.516 175.390 174.900 -0.043 0.000 0.998 56 G CA 0.351 45.439 45.100 -0.020 0.000 0.621 56 G HN 0.882 nan 8.290 nan 0.000 0.524 57 A N -0.056 122.695 122.820 -0.116 0.000 2.304 57 A HA 0.798 5.165 4.320 0.078 0.000 0.271 57 A C 0.651 178.155 177.584 -0.134 0.000 1.091 57 A CA 0.986 52.929 52.037 -0.156 0.000 0.812 57 A CB 1.071 19.849 19.000 -0.370 0.000 1.056 57 A HN 1.517 nan 8.150 nan 0.000 0.489 58 S N -0.505 115.149 115.700 -0.077 0.000 2.508 58 S HA 0.268 4.785 4.470 0.078 0.000 0.284 58 S C 1.208 175.784 174.600 -0.039 0.000 1.192 58 S CA -0.099 58.097 58.200 -0.008 0.000 1.070 58 S CB 0.704 63.947 63.200 0.071 0.000 1.004 58 S HN 0.742 nan 8.310 nan 0.000 0.493 59 E N 3.870 124.038 120.200 -0.054 0.000 2.333 59 E HA -0.184 4.213 4.350 0.078 0.000 0.198 59 E C 0.212 176.821 176.600 0.015 0.000 1.007 59 E CA 1.356 57.739 56.400 -0.028 0.000 0.845 59 E CB -0.363 29.266 29.700 -0.118 0.000 0.766 59 E HN 0.821 nan 8.360 nan 0.000 0.507 60 H N -0.081 119.138 119.070 0.248 0.000 2.586 60 H HA 0.232 4.834 4.556 0.076 0.000 0.273 60 H C -0.275 175.166 175.328 0.188 0.000 0.997 60 H CA 0.414 56.597 56.048 0.225 0.000 1.177 60 H CB 0.641 30.510 29.762 0.178 0.000 1.471 60 H HN 0.159 nan 8.280 nan 0.000 0.538 61 D N 0.104 120.654 120.400 0.250 0.000 2.823 61 D HA 0.095 4.782 4.640 0.078 0.000 0.255 61 D C -1.537 174.865 176.300 0.170 0.000 1.257 61 D CA -0.352 53.754 54.000 0.177 0.000 0.803 61 D CB -0.194 40.684 40.800 0.128 0.000 1.384 61 D HN 0.032 nan 8.370 nan 0.000 0.541 62 Y N 0.133 120.412 120.300 -0.034 0.000 2.581 62 Y HA 0.637 5.233 4.550 0.077 0.000 0.337 62 Y C -1.532 174.282 175.900 -0.144 0.000 1.108 62 Y CA -0.651 57.323 58.100 -0.210 0.000 1.033 62 Y CB 2.041 40.164 38.460 -0.562 0.000 1.318 62 Y HN 0.015 nan 8.280 nan 0.000 0.459 63 S N 4.546 119.674 115.700 -0.953 0.000 2.538 63 S HA 0.602 5.118 4.470 0.078 0.000 0.288 63 S C -1.068 172.974 174.600 -0.930 0.000 1.108 63 S CA -0.857 56.971 58.200 -0.619 0.000 0.971 63 S CB 1.371 64.367 63.200 -0.339 0.000 1.041 63 S HN 0.633 nan 8.310 nan 0.000 0.483 64 L N 2.387 123.386 121.223 -0.373 0.000 2.483 64 L HA 0.264 4.651 4.340 0.078 0.000 0.275 64 L C 0.894 177.659 176.870 -0.175 0.000 1.220 64 L CA -0.191 54.544 54.840 -0.175 0.000 0.833 64 L CB 0.217 42.291 42.059 0.026 0.000 1.102 64 L HN 0.514 nan 8.230 nan 0.000 0.490 65 R N 2.284 122.732 120.500 -0.086 0.000 2.539 65 R HA 0.105 4.492 4.340 0.078 0.000 0.275 65 R C -1.457 174.815 176.300 -0.046 0.000 1.077 65 R CA -1.403 54.659 56.100 -0.064 0.000 1.097 65 R CB 0.127 30.415 30.300 -0.022 0.000 1.018 65 R HN 0.375 nan 8.270 nan 0.000 0.483 66 P HA -0.272 nan 4.420 nan 0.000 0.218 66 P C 0.905 178.189 177.300 -0.027 0.000 1.150 66 P CA 1.650 64.729 63.100 -0.035 0.000 0.841 66 P CB 0.163 31.844 31.700 -0.033 0.000 0.784 67 S N -2.403 113.284 115.700 -0.022 0.000 2.496 67 S HA -0.043 4.474 4.470 0.078 0.000 0.224 67 S C 1.534 176.125 174.600 -0.015 0.000 0.996 67 S CA 0.517 58.707 58.200 -0.017 0.000 0.927 67 S CB -0.766 62.426 63.200 -0.014 0.000 0.774 67 S HN 0.049 nan 8.310 nan 0.000 0.524 68 D N 1.841 122.234 120.400 -0.013 0.000 2.264 68 D HA 0.005 4.692 4.640 0.078 0.000 0.208 68 D C 1.938 178.225 176.300 -0.020 0.000 0.966 68 D CA 0.492 54.487 54.000 -0.008 0.000 0.864 68 D CB -0.277 40.529 40.800 0.011 0.000 0.933 68 D HN 0.299 nan 8.370 nan 0.000 0.499 69 V N 1.106 121.005 119.914 -0.025 0.000 2.287 69 V HA -0.239 3.928 4.120 0.078 0.000 0.248 69 V C 2.471 178.546 176.094 -0.031 0.000 1.053 69 V CA 1.593 63.873 62.300 -0.032 0.000 1.027 69 V CB -0.350 31.454 31.823 -0.031 0.000 0.646 69 V HN 0.191 nan 8.190 nan 0.000 0.447 70 K N -0.131 120.254 120.400 -0.025 0.000 2.155 70 K HA -0.170 4.197 4.320 0.078 0.000 0.203 70 K C 2.360 178.946 176.600 -0.023 0.000 1.052 70 K CA 1.223 57.496 56.287 -0.023 0.000 0.948 70 K CB -0.078 32.411 32.500 -0.019 0.000 0.728 70 K HN 0.305 nan 8.250 nan 0.000 0.448 71 R N 0.196 120.682 120.500 -0.023 0.000 2.075 71 R HA -0.098 4.289 4.340 0.078 0.000 0.232 71 R C 2.094 178.377 176.300 -0.029 0.000 1.126 71 R CA 0.925 57.011 56.100 -0.022 0.000 0.963 71 R CB -0.039 30.250 30.300 -0.018 0.000 0.858 71 R HN 0.096 nan 8.270 nan 0.000 0.435 72 L N 0.641 121.842 121.223 -0.038 0.000 2.044 72 L HA -0.096 4.291 4.340 0.078 0.000 0.205 72 L C 2.283 179.125 176.870 -0.047 0.000 1.075 72 L CA 1.662 56.471 54.840 -0.053 0.000 0.747 72 L CB -0.839 41.176 42.059 -0.073 0.000 0.903 72 L HN 0.105 nan 8.230 nan 0.000 0.435 73 Q N -0.534 119.242 119.800 -0.040 0.000 2.170 73 Q HA -0.141 4.246 4.340 0.078 0.000 0.203 73 Q C 1.921 177.904 176.000 -0.027 0.000 0.976 73 Q CA 1.633 57.416 55.803 -0.033 0.000 0.858 73 Q CB -0.250 28.471 28.738 -0.029 0.000 0.907 73 Q HN 0.595 nan 8.270 nan 0.000 0.433 74 N N -0.609 118.076 118.700 -0.025 0.000 2.424 74 N HA 0.147 4.934 4.740 0.078 0.000 0.178 74 N C -0.216 175.281 175.510 -0.022 0.000 1.060 74 N CA -0.029 53.009 53.050 -0.021 0.000 0.901 74 N CB 0.225 38.701 38.487 -0.018 0.000 0.979 74 N HN 0.110 nan 8.380 nan 0.000 0.451 75 A N 1.106 123.911 122.820 -0.025 0.000 2.498 75 A HA -0.019 4.348 4.320 0.078 0.000 0.239 75 A C 0.667 178.238 177.584 -0.023 0.000 1.068 75 A CA -0.029 51.993 52.037 -0.025 0.000 0.766 75 A CB 0.326 19.308 19.000 -0.030 0.000 1.003 75 A HN 0.147 nan 8.150 nan 0.000 0.497 76 D N -0.127 120.261 120.400 -0.020 0.000 2.144 76 D HA 0.029 4.716 4.640 0.078 0.000 0.200 76 D C -0.049 176.240 176.300 -0.019 0.000 0.978 76 D CA 1.505 55.494 54.000 -0.020 0.000 0.833 76 D CB -0.001 40.787 40.800 -0.020 0.000 0.961 76 D HN 0.306 nan 8.370 nan 0.000 0.470 77 L N -0.055 121.157 121.223 -0.018 0.000 2.549 77 L HA 0.234 4.621 4.340 0.078 0.000 0.259 77 L C -1.509 175.355 176.870 -0.010 0.000 0.934 77 L CA -0.607 54.226 54.840 -0.012 0.000 0.865 77 L CB 2.557 44.609 42.059 -0.012 0.000 1.352 77 L HN -0.364 nan 8.230 nan 0.000 0.410 78 V N 4.801 124.715 119.914 -0.001 0.000 2.357 78 V HA 0.568 4.735 4.120 0.078 0.000 0.284 78 V C -0.529 175.611 176.094 0.077 0.000 1.018 78 V CA -0.711 61.587 62.300 -0.002 0.000 0.841 78 V CB 1.684 33.468 31.823 -0.065 0.000 0.991 78 V HN 0.446 nan 8.190 nan 0.000 0.437 79 V N 5.607 125.570 119.914 0.081 0.000 2.370 79 V HA 0.636 4.803 4.120 0.078 0.000 0.283 79 V C -0.447 175.781 176.094 0.224 0.000 1.023 79 V CA -0.438 61.942 62.300 0.133 0.000 0.857 79 V CB 1.360 33.203 31.823 0.034 0.000 0.985 79 V HN 0.969 nan 8.190 nan 0.000 0.443 80 W N 3.608 124.865 121.300 -0.073 0.000 3.042 80 W HA 0.657 5.370 4.660 0.088 0.000 0.342 80 W C -0.127 176.358 176.519 -0.057 0.000 1.240 80 W CA -1.071 56.221 57.345 -0.087 0.000 1.166 80 W CB 0.648 30.038 29.460 -0.117 0.000 1.469 80 W HN 0.217 nan 8.180 nan 0.000 0.579 81 V N 2.162 122.001 119.914 -0.125 0.000 2.283 81 V HA 0.317 4.484 4.120 0.078 0.000 0.243 81 V C 1.179 176.865 176.094 -0.680 0.000 1.039 81 V CA 2.758 64.900 62.300 -0.262 0.000 1.016 81 V CB -1.107 30.706 31.823 -0.016 0.000 0.650 81 V HN 1.144 nan 8.190 nan 0.000 0.449 82 G N -1.568 106.601 108.800 -1.052 0.000 2.361 82 G HA2 0.115 4.122 3.960 0.078 0.000 0.305 82 G HA3 0.115 4.122 3.960 0.078 0.000 0.305 82 G C -2.647 171.836 174.900 -0.695 0.000 1.367 82 G CA 0.023 44.313 45.100 -1.350 0.000 0.951 82 G HN -0.020 nan 8.290 nan 0.000 0.615 83 P HA -0.052 nan 4.420 nan 0.000 0.223 83 P C 0.865 178.194 177.300 0.049 0.000 1.144 83 P CA 1.265 64.410 63.100 0.076 0.000 0.783 83 P CB 0.261 32.028 31.700 0.111 0.000 0.771 84 E N -1.956 118.237 120.200 -0.011 0.000 2.489 84 E HA 0.031 4.428 4.350 0.078 0.000 0.193 84 E C 1.458 178.093 176.600 0.059 0.000 1.057 84 E CA 0.189 56.611 56.400 0.037 0.000 0.866 84 E CB -0.022 29.701 29.700 0.038 0.000 0.916 84 E HN 0.194 nan 8.360 nan 0.000 0.500 85 M N 0.340 119.959 119.600 0.032 0.000 3.207 85 M HA 0.132 4.659 4.480 0.078 0.000 0.202 85 M C -0.543 175.796 176.300 0.065 0.000 1.730 85 M CA 0.945 56.282 55.300 0.062 0.000 1.461 85 M CB 0.385 33.004 32.600 0.030 0.000 1.013 85 M HN -0.326 nan 8.290 nan 0.000 0.592 86 E N 1.526 121.718 120.200 -0.013 0.000 1.802 86 E HA 0.406 4.803 4.350 0.078 0.000 0.265 86 E C 0.851 177.349 176.600 -0.171 0.000 1.168 86 E CA 0.363 56.577 56.400 -0.310 0.000 1.033 86 E CB -0.065 29.271 29.700 -0.606 0.000 1.095 86 E HN 0.489 nan 8.360 nan 0.000 0.436 87 A N 2.754 125.581 122.820 0.012 0.000 2.024 87 A HA -0.200 4.167 4.320 0.078 0.000 0.220 87 A C 1.617 179.239 177.584 0.063 0.000 1.164 87 A CA 1.092 53.183 52.037 0.090 0.000 0.643 87 A CB -0.795 18.301 19.000 0.161 0.000 0.806 87 A HN 0.719 nan 8.150 nan 0.000 0.451 88 F N -3.047 116.971 119.950 0.113 0.000 2.722 88 F HA 0.270 4.846 4.527 0.083 0.000 0.298 88 F C 1.523 177.322 175.800 -0.002 0.000 1.175 88 F CA 0.784 58.821 58.000 0.061 0.000 1.462 88 F CB -0.372 38.694 39.000 0.110 0.000 1.111 88 F HN 0.091 nan 8.300 nan 0.000 0.592 89 M N -0.363 119.043 119.600 -0.323 0.000 2.306 89 M HA 0.096 4.623 4.480 0.078 0.000 0.292 89 M C 1.750 177.776 176.300 -0.457 0.000 1.018 89 M CA 0.173 55.220 55.300 -0.421 0.000 1.007 89 M CB 0.217 32.391 32.600 -0.709 0.000 1.510 89 M HN 0.129 nan 8.290 nan 0.000 0.537 90 Q N 0.694 120.378 119.800 -0.194 0.000 1.985 90 Q HA -0.237 4.150 4.340 0.078 0.000 0.207 90 Q C 1.765 177.699 176.000 -0.110 0.000 0.996 90 Q CA 1.673 57.429 55.803 -0.078 0.000 0.851 90 Q CB -0.143 28.628 28.738 0.055 0.000 0.921 90 Q HN 0.424 nan 8.270 nan 0.000 0.418 91 K N -0.298 120.059 120.400 -0.071 0.000 2.009 91 K HA -0.145 4.222 4.320 0.078 0.000 0.210 91 K C -0.667 175.878 176.600 -0.091 0.000 1.049 91 K CA 1.516 57.768 56.287 -0.057 0.000 0.929 91 K CB -0.855 31.627 32.500 -0.031 0.000 0.714 91 K HN 0.123 nan 8.250 nan 0.000 0.440 92 P HA -0.112 nan 4.420 nan 0.000 0.220 92 P C 1.262 178.453 177.300 -0.181 0.000 1.148 92 P CA 0.875 63.898 63.100 -0.129 0.000 0.803 92 P CB 0.163 31.789 31.700 -0.123 0.000 0.782 93 V N 0.191 119.936 119.914 -0.282 0.000 2.719 93 V HA -0.151 4.016 4.120 0.078 0.000 0.252 93 V C 2.359 178.360 176.094 -0.157 0.000 1.065 93 V CA 2.107 64.210 62.300 -0.327 0.000 1.086 93 V CB -1.335 30.068 31.823 -0.700 0.000 0.700 93 V HN 0.266 nan 8.190 nan 0.000 0.467 94 S N 0.123 115.761 115.700 -0.103 0.000 2.469 94 S HA -0.183 4.334 4.470 0.078 0.000 0.238 94 S C 1.578 176.154 174.600 -0.040 0.000 0.998 94 S CA 1.015 59.189 58.200 -0.043 0.000 0.957 94 S CB -0.439 62.747 63.200 -0.023 0.000 0.764 94 S HN 0.650 nan 8.310 nan 0.000 0.514 95 K N 0.832 121.198 120.400 -0.058 0.000 2.476 95 K HA 0.351 4.718 4.320 0.078 0.000 0.196 95 K C -0.399 176.174 176.600 -0.046 0.000 1.025 95 K CA 0.082 56.341 56.287 -0.046 0.000 1.138 95 K CB -0.065 32.407 32.500 -0.048 0.000 0.860 95 K HN 0.421 nan 8.250 nan 0.000 0.515 96 L N 1.253 122.447 121.223 -0.050 0.000 2.365 96 L HA 0.424 4.811 4.340 0.078 0.000 0.273 96 L C -2.485 174.375 176.870 -0.018 0.000 1.000 96 L CA -2.701 52.114 54.840 -0.041 0.000 0.819 96 L CB 1.486 43.507 42.059 -0.063 0.000 1.284 96 L HN -0.226 nan 8.230 nan 0.000 0.418 97 P HA 0.006 nan 4.420 nan 0.000 0.264 97 P C 0.896 178.204 177.300 0.014 0.000 1.183 97 P CA 0.063 63.164 63.100 0.002 0.000 0.763 97 P CB 0.814 32.513 31.700 -0.002 0.000 0.807 98 G N 2.485 111.300 108.800 0.025 0.000 2.501 98 G HA2 -0.245 3.762 3.960 0.078 0.000 0.220 98 G HA3 -0.245 3.762 3.960 0.078 0.000 0.220 98 G C 1.400 176.320 174.900 0.033 0.000 1.114 98 G CA 0.762 45.888 45.100 0.042 0.000 0.757 98 G HN 0.578 nan 8.290 nan 0.000 0.559 99 A N 0.476 123.307 122.820 0.019 0.000 2.014 99 A HA 0.102 4.469 4.320 0.078 0.000 0.218 99 A C 2.223 179.813 177.584 0.010 0.000 1.163 99 A CA 1.437 53.481 52.037 0.012 0.000 0.652 99 A CB -0.183 18.819 19.000 0.004 0.000 0.808 99 A HN 0.359 nan 8.150 nan 0.000 0.449 100 K N -0.436 119.970 120.400 0.010 0.000 2.432 100 K HA 0.034 4.401 4.320 0.078 0.000 0.196 100 K C 0.165 176.778 176.600 0.022 0.000 1.038 100 K CA 0.347 56.637 56.287 0.005 0.000 0.986 100 K CB 0.108 32.604 32.500 -0.007 0.000 0.782 100 K HN 0.594 nan 8.250 nan 0.000 0.485 101 Q N 0.769 120.599 119.800 0.049 0.000 2.245 101 Q HA 0.307 4.693 4.340 0.078 0.000 0.256 101 Q C -1.087 174.972 176.000 0.097 0.000 0.942 101 Q CA -0.565 55.300 55.803 0.103 0.000 0.896 101 Q CB 2.615 31.458 28.738 0.174 0.000 1.272 101 Q HN -0.142 nan 8.270 nan 0.000 0.442 102 V N 2.463 122.447 119.914 0.116 0.000 2.313 102 V HA 0.246 4.413 4.120 0.078 0.000 0.278 102 V C -0.424 175.715 176.094 0.076 0.000 1.017 102 V CA -0.516 61.824 62.300 0.066 0.000 0.823 102 V CB 1.407 33.245 31.823 0.025 0.000 1.010 102 V HN 0.772 nan 8.190 nan 0.000 0.443 103 T N 6.356 120.900 114.554 -0.017 0.000 3.029 103 T HA 0.411 4.808 4.350 0.078 0.000 0.346 103 T C 1.464 176.002 174.700 -0.270 0.000 1.211 103 T CA -0.201 61.731 62.100 -0.279 0.000 1.009 103 T CB 0.544 69.262 68.868 -0.249 0.000 1.084 103 T HN 0.401 nan 8.240 nan 0.000 0.536 104 I N 1.705 122.120 120.570 -0.259 0.000 2.151 104 I HA -0.233 3.984 4.170 0.078 0.000 0.243 104 I C 2.752 178.755 176.117 -0.190 0.000 1.080 104 I CA 1.342 62.537 61.300 -0.175 0.000 1.339 104 I CB -0.340 37.581 38.000 -0.132 0.000 1.039 104 I HN 0.613 nan 8.210 nan 0.000 0.409 105 A N -0.161 122.510 122.820 -0.248 0.000 2.070 105 A HA -0.190 4.177 4.320 0.078 0.000 0.220 105 A C 2.073 179.551 177.584 -0.176 0.000 1.159 105 A CA 1.366 53.277 52.037 -0.210 0.000 0.656 105 A CB -0.416 18.453 19.000 -0.220 0.000 0.800 105 A HN 0.566 nan 8.150 nan 0.000 0.453 106 Q N -0.697 118.996 119.800 -0.178 0.000 2.247 106 Q HA 0.346 4.732 4.340 0.078 0.000 0.204 106 Q C -0.601 175.344 176.000 -0.093 0.000 0.872 106 Q CA -0.372 55.357 55.803 -0.123 0.000 0.951 106 Q CB 0.330 29.000 28.738 -0.114 0.000 1.099 106 Q HN 0.555 nan 8.270 nan 0.000 0.501 107 L N 1.757 122.920 121.223 -0.099 0.000 2.410 107 L HA -0.004 4.383 4.340 0.078 0.000 0.273 107 L C 1.474 178.303 176.870 -0.067 0.000 1.152 107 L CA -0.392 54.404 54.840 -0.072 0.000 0.855 107 L CB 0.570 42.587 42.059 -0.070 0.000 1.129 107 L HN 0.129 nan 8.230 nan 0.000 0.463 108 E N 1.637 121.807 120.200 -0.049 0.000 2.086 108 E HA -0.234 4.163 4.350 0.078 0.000 0.200 108 E C 1.181 177.752 176.600 -0.049 0.000 1.012 108 E CA 1.612 57.986 56.400 -0.043 0.000 0.812 108 E CB 0.019 29.702 29.700 -0.029 0.000 0.743 108 E HN 0.636 nan 8.360 nan 0.000 0.453 109 D N -0.172 120.202 120.400 -0.045 0.000 2.347 109 D HA -0.045 4.642 4.640 0.078 0.000 0.215 109 D C 1.876 178.140 176.300 -0.061 0.000 0.976 109 D CA 0.252 54.225 54.000 -0.045 0.000 0.884 109 D CB 0.326 41.107 40.800 -0.032 0.000 0.915 109 D HN 0.042 nan 8.370 nan 0.000 0.526 110 V N 0.937 120.803 119.914 -0.079 0.000 2.599 110 V HA -0.109 4.058 4.120 0.078 0.000 0.245 110 V C 2.298 178.310 176.094 -0.135 0.000 1.046 110 V CA 0.856 63.093 62.300 -0.105 0.000 1.065 110 V CB -0.134 31.616 31.823 -0.122 0.000 0.703 110 V HN 0.078 nan 8.190 nan 0.000 0.464 111 K N 0.527 120.845 120.400 -0.137 0.000 2.074 111 K HA -0.173 4.193 4.320 0.078 0.000 0.209 111 K C -0.207 176.269 176.600 -0.206 0.000 1.048 111 K CA 1.879 58.056 56.287 -0.184 0.000 0.926 111 K CB -1.319 31.101 32.500 -0.134 0.000 0.713 111 K HN 0.456 nan 8.250 nan 0.000 0.444 112 P HA -0.069 nan 4.420 nan 0.000 0.230 112 P C 0.874 178.114 177.300 -0.099 0.000 1.158 112 P CA 0.934 63.971 63.100 -0.105 0.000 0.769 112 P CB 0.093 31.755 31.700 -0.063 0.000 0.807 113 L N -1.878 119.285 121.223 -0.100 0.000 2.529 113 L HA 0.094 4.481 4.340 0.078 0.000 0.223 113 L C 0.938 177.815 176.870 0.011 0.000 1.113 113 L CA -0.137 54.680 54.840 -0.037 0.000 0.861 113 L CB -0.390 41.652 42.059 -0.028 0.000 1.012 113 L HN -0.063 nan 8.230 nan 0.000 0.461 114 L N 1.338 122.470 121.223 -0.152 0.000 2.513 114 L HA 0.027 4.414 4.340 0.078 0.000 0.272 114 L C 0.104 176.941 176.870 -0.055 0.000 1.187 114 L CA 0.600 55.328 54.840 -0.188 0.000 0.895 114 L CB 0.363 41.943 42.059 -0.799 0.000 1.147 114 L HN 0.191 nan 8.230 nan 0.000 0.483 115 M N 3.567 123.268 119.600 0.168 0.000 2.367 115 M HA 0.332 4.859 4.480 0.078 0.000 0.339 115 M C -0.138 176.345 176.300 0.304 0.000 1.177 115 M CA -0.490 54.859 55.300 0.082 0.000 1.068 115 M CB 1.610 34.013 32.600 -0.328 0.000 1.602 115 M HN 0.425 nan 8.290 nan 0.000 0.457 116 K N 0.474 121.008 120.400 0.223 0.000 2.218 116 K HA 0.391 4.758 4.320 0.078 0.000 0.276 116 K C 0.458 177.053 176.600 -0.009 0.000 1.022 116 K CA -0.196 56.138 56.287 0.078 0.000 0.946 116 K CB 1.149 33.652 32.500 0.006 0.000 1.000 116 K HN 0.798 nan 8.250 nan 0.000 0.468 117 S N 0.513 116.198 115.700 -0.025 0.000 1.325 117 S HA -0.129 4.388 4.470 0.078 0.000 0.251 117 S C 0.190 174.794 174.600 0.006 0.000 0.686 117 S CA 0.126 58.324 58.200 -0.003 0.000 1.070 117 S CB -1.006 62.190 63.200 -0.008 0.000 1.140 117 S HN 0.542 nan 8.310 nan 0.000 0.492 140 F N 1.665 121.632 119.950 0.028 0.000 2.377 140 F HA 0.405 4.932 4.527 -0.000 0.000 0.328 140 F C 1.342 177.180 175.800 0.064 0.000 1.094 140 F CA -0.826 57.200 58.000 0.043 0.000 1.093 140 F CB 0.737 39.770 39.000 0.054 0.000 1.214 140 F HN 0.216 nan 8.300 nan 0.000 0.518 141 N N 2.502 121.375 118.700 0.288 0.000 2.468 141 N HA 0.023 4.810 4.740 0.078 0.000 0.265 141 N C 0.017 175.719 175.510 0.320 0.000 1.199 141 N CA 0.223 53.429 53.050 0.261 0.000 0.928 141 N CB 0.635 39.228 38.487 0.177 0.000 1.059 141 N HN 0.521 nan 8.380 nan 0.000 0.467 142 M N 2.976 122.658 119.600 0.136 0.000 2.475 142 M HA 0.049 4.576 4.480 0.078 0.000 0.283 142 M C -0.408 175.733 176.300 -0.266 0.000 1.165 142 M CA -0.137 55.143 55.300 -0.032 0.000 0.976 142 M CB -0.815 31.762 32.600 -0.037 0.000 1.428 142 M HN 0.398 nan 8.290 nan 0.000 0.495 143 H N 0.502 119.453 119.070 -0.198 0.000 2.768 143 H HA 0.239 4.843 4.556 0.079 0.000 0.219 143 H C 1.373 176.140 175.328 -0.934 0.000 1.898 143 H CA -0.025 55.511 56.048 -0.853 0.000 1.313 143 H CB -0.244 29.081 29.762 -0.728 0.000 1.701 143 H HN 0.243 nan 8.280 nan 0.000 0.534 144 L N -0.323 120.535 121.223 -0.609 0.000 2.201 144 L HA -0.119 4.268 4.340 0.078 0.000 0.212 144 L C 1.628 178.356 176.870 -0.237 0.000 1.105 144 L CA 0.777 55.300 54.840 -0.528 0.000 0.775 144 L CB -0.339 41.535 42.059 -0.309 0.000 0.913 144 L HN 0.717 nan 8.230 nan 0.000 0.440 145 W N -0.540 120.798 121.300 0.062 0.000 2.721 145 W HA 0.011 4.718 4.660 0.078 0.000 0.245 145 W C 1.332 178.130 176.519 0.466 0.000 1.276 145 W CA 0.085 57.561 57.345 0.217 0.000 1.342 145 W CB -0.812 28.756 29.460 0.180 0.000 1.135 145 W HN -0.023 nan 8.180 nan 0.000 0.654 146 L N 1.406 122.657 121.223 0.046 0.000 2.628 146 L HA 0.174 4.561 4.340 0.078 0.000 0.229 146 L C 1.079 178.178 176.870 0.382 0.000 1.137 146 L CA 0.035 55.044 54.840 0.282 0.000 0.909 146 L CB -0.159 41.959 42.059 0.098 0.000 1.137 146 L HN 0.000 nan 8.230 nan 0.000 0.470 147 S N -0.113 115.729 115.700 0.237 0.000 2.448 147 S HA 0.330 4.847 4.470 0.078 0.000 0.320 147 S C -1.722 173.031 174.600 0.256 0.000 1.071 147 S CA -1.521 56.798 58.200 0.198 0.000 1.113 147 S CB 1.235 64.418 63.200 -0.029 0.000 0.972 147 S HN -0.121 nan 8.310 nan 0.000 0.465 148 P HA -0.128 nan 4.420 nan 0.000 0.216 148 P C 1.258 178.658 177.300 0.166 0.000 1.150 148 P CA 1.066 64.350 63.100 0.307 0.000 0.843 148 P CB 0.211 32.055 31.700 0.240 0.000 0.787 149 E N -0.782 119.468 120.200 0.084 0.000 2.107 149 E HA -0.071 4.326 4.350 0.078 0.000 0.191 149 E C 2.068 178.687 176.600 0.032 0.000 0.982 149 E CA 0.918 57.344 56.400 0.043 0.000 0.809 149 E CB -0.597 29.107 29.700 0.007 0.000 0.756 149 E HN 0.347 nan 8.360 nan 0.000 0.459 150 I N 0.952 121.528 120.570 0.009 0.000 2.546 150 I HA -0.168 4.049 4.170 0.078 0.000 0.255 150 I C 2.377 178.497 176.117 0.006 0.000 1.163 150 I CA 0.713 61.993 61.300 -0.033 0.000 1.457 150 I CB -0.208 37.713 38.000 -0.132 0.000 1.092 150 I HN -0.036 nan 8.210 nan 0.000 0.434 151 A N 0.849 123.707 122.820 0.064 0.000 1.930 151 A HA -0.169 4.198 4.320 0.078 0.000 0.217 151 A C 2.419 180.072 177.584 0.115 0.000 1.175 151 A CA 1.297 53.357 52.037 0.039 0.000 0.627 151 A CB -0.435 18.564 19.000 -0.002 0.000 0.815 151 A HN 0.287 nan 8.150 nan 0.000 0.443 152 R N -0.702 119.904 120.500 0.177 0.000 2.066 152 R HA -0.051 4.336 4.340 0.078 0.000 0.232 152 R C 2.531 178.880 176.300 0.081 0.000 1.131 152 R CA 1.172 57.394 56.100 0.203 0.000 0.955 152 R CB -0.429 29.955 30.300 0.140 0.000 0.851 152 R HN 0.500 nan 8.270 nan 0.000 0.432 153 A N 0.323 123.163 122.820 0.033 0.000 1.940 153 A HA -0.160 4.206 4.320 0.078 0.000 0.219 153 A C 2.147 179.719 177.584 -0.020 0.000 1.176 153 A CA 1.977 54.013 52.037 -0.001 0.000 0.631 153 A CB -0.777 18.211 19.000 -0.021 0.000 0.814 153 A HN 0.290 nan 8.150 nan 0.000 0.446 154 T N 0.225 114.758 114.554 -0.034 0.000 2.746 154 T HA -0.024 4.373 4.350 0.078 0.000 0.267 154 T C 2.230 176.877 174.700 -0.088 0.000 1.039 154 T CA 1.612 63.674 62.100 -0.062 0.000 1.142 154 T CB -0.436 68.386 68.868 -0.075 0.000 0.866 154 T HN 0.606 nan 8.240 nan 0.000 0.444 155 A N 0.970 123.713 122.820 -0.127 0.000 1.902 155 A HA -0.037 4.330 4.320 0.078 0.000 0.217 155 A C 2.590 180.135 177.584 -0.064 0.000 1.181 155 A CA 1.293 53.209 52.037 -0.201 0.000 0.623 155 A CB -1.053 17.720 19.000 -0.378 0.000 0.818 155 A HN 0.339 nan 8.150 nan 0.000 0.443 156 V N -0.009 119.893 119.914 -0.020 0.000 2.287 156 V HA -0.311 3.856 4.120 0.078 0.000 0.248 156 V C 3.074 179.201 176.094 0.053 0.000 1.053 156 V CA 2.153 64.460 62.300 0.012 0.000 1.027 156 V CB -1.297 30.528 31.823 0.003 0.000 0.646 156 V HN 0.631 nan 8.190 nan 0.000 0.447 157 A N -0.273 122.557 122.820 0.016 0.000 1.902 157 A HA -0.188 4.179 4.320 0.078 0.000 0.217 157 A C 2.176 179.769 177.584 0.016 0.000 1.181 157 A CA 2.060 54.105 52.037 0.013 0.000 0.623 157 A CB -0.565 18.429 19.000 -0.010 0.000 0.818 157 A HN 0.516 nan 8.150 nan 0.000 0.443 158 I N -1.297 119.272 120.570 -0.001 0.000 2.179 158 I HA -0.291 3.926 4.170 0.078 0.000 0.242 158 I C 2.511 178.636 176.117 0.013 0.000 1.088 158 I CA 1.921 63.214 61.300 -0.011 0.000 1.357 158 I CB -0.525 37.446 38.000 -0.050 0.000 1.051 158 I HN 0.645 nan 8.210 nan 0.000 0.409 159 H N 0.814 119.851 119.070 -0.055 0.000 2.319 159 H HA -0.148 4.455 4.556 0.077 0.000 0.299 159 H C 2.232 177.547 175.328 -0.022 0.000 1.092 159 H CA 2.027 58.053 56.048 -0.037 0.000 1.302 159 H CB -0.558 29.186 29.762 -0.031 0.000 1.373 159 H HN 0.253 nan 8.280 nan 0.000 0.497 160 G N 0.200 109.044 108.800 0.073 0.000 2.469 160 G HA2 -0.313 3.694 3.960 0.078 0.000 0.219 160 G HA3 -0.313 3.694 3.960 0.078 0.000 0.219 160 G C 1.697 176.555 174.900 -0.071 0.000 1.150 160 G CA 1.048 46.157 45.100 0.015 0.000 0.763 160 G HN 0.419 nan 8.290 nan 0.000 0.561 161 K N -0.523 119.846 120.400 -0.050 0.000 2.167 161 K HA 0.254 4.621 4.320 0.078 0.000 0.203 161 K C 2.494 179.052 176.600 -0.070 0.000 1.052 161 K CA 0.170 56.429 56.287 -0.047 0.000 0.956 161 K CB -0.114 32.372 32.500 -0.022 0.000 0.735 161 K HN 0.256 nan 8.250 nan 0.000 0.451 162 L N 0.325 121.490 121.223 -0.098 0.000 2.156 162 L HA -0.137 4.250 4.340 0.078 0.000 0.208 162 L C 2.162 178.954 176.870 -0.130 0.000 1.095 162 L CA 0.605 55.384 54.840 -0.101 0.000 0.770 162 L CB -0.307 41.696 42.059 -0.094 0.000 0.914 162 L HN -0.022 nan 8.230 nan 0.000 0.439 163 V N 0.042 119.829 119.914 -0.211 0.000 2.295 163 V HA -0.297 3.870 4.120 0.078 0.000 0.246 163 V C 2.384 178.415 176.094 -0.105 0.000 1.049 163 V CA 1.835 64.018 62.300 -0.194 0.000 1.024 163 V CB -0.383 31.269 31.823 -0.285 0.000 0.648 163 V HN 0.435 nan 8.190 nan 0.000 0.447 164 E N -0.047 120.102 120.200 -0.085 0.000 2.049 164 E HA -0.234 4.163 4.350 0.078 0.000 0.198 164 E C 2.156 178.730 176.600 -0.043 0.000 1.007 164 E CA 1.692 58.061 56.400 -0.051 0.000 0.809 164 E CB -0.231 29.447 29.700 -0.038 0.000 0.749 164 E HN 0.527 nan 8.360 nan 0.000 0.450 165 L N -0.640 120.556 121.223 -0.046 0.000 2.156 165 L HA -0.052 4.335 4.340 0.078 0.000 0.208 165 L C 1.327 178.176 176.870 -0.035 0.000 1.095 165 L CA 0.724 55.543 54.840 -0.035 0.000 0.770 165 L CB -0.035 42.004 42.059 -0.034 0.000 0.914 165 L HN 0.116 nan 8.230 nan 0.000 0.439 166 M N 0.032 119.606 119.600 -0.044 0.000 2.944 166 M HA 0.211 4.738 4.480 0.078 0.000 0.235 166 M C -1.803 174.473 176.300 -0.041 0.000 1.188 166 M CA -1.167 54.111 55.300 -0.038 0.000 0.688 166 M CB 1.271 33.849 32.600 -0.037 0.000 1.406 166 M HN -0.210 nan 8.290 nan 0.000 0.479 167 P HA -0.219 nan 4.420 nan 0.000 0.221 167 P C 1.101 178.387 177.300 -0.023 0.000 1.145 167 P CA 1.337 64.417 63.100 -0.033 0.000 0.795 167 P CB -0.030 31.656 31.700 -0.024 0.000 0.775 168 Q N -0.057 119.732 119.800 -0.018 0.000 2.291 168 Q HA -0.022 4.365 4.340 0.078 0.000 0.205 168 Q C 1.280 177.275 176.000 -0.009 0.000 0.970 168 Q CA 1.351 57.148 55.803 -0.011 0.000 0.876 168 Q CB -1.261 27.472 28.738 -0.009 0.000 0.935 168 Q HN 0.170 nan 8.270 nan 0.000 0.455 169 S N 0.908 116.599 115.700 -0.016 0.000 2.614 169 S HA 0.165 4.682 4.470 0.078 0.000 0.230 169 S C 1.323 175.916 174.600 -0.012 0.000 0.952 169 S CA -0.165 58.028 58.200 -0.012 0.000 0.949 169 S CB 0.180 63.371 63.200 -0.015 0.000 0.786 169 S HN 0.385 nan 8.310 nan 0.000 0.478 170 R N 2.294 122.784 120.500 -0.016 0.000 2.112 170 R HA -0.202 4.185 4.340 0.078 0.000 0.242 170 R C 2.242 178.560 176.300 0.029 0.000 1.137 170 R CA 1.860 57.953 56.100 -0.011 0.000 0.944 170 R CB -0.544 29.753 30.300 -0.005 0.000 0.857 170 R HN 0.413 nan 8.270 nan 0.000 0.435 171 A N 0.917 123.754 122.820 0.029 0.000 1.908 171 A HA -0.214 4.153 4.320 0.078 0.000 0.218 171 A C 2.080 179.693 177.584 0.048 0.000 1.181 171 A CA 1.849 53.910 52.037 0.040 0.000 0.627 171 A CB -0.501 18.516 19.000 0.028 0.000 0.818 171 A HN 0.290 nan 8.150 nan 0.000 0.445 172 K N 0.130 120.553 120.400 0.038 0.000 2.026 172 K HA -0.023 4.344 4.320 0.078 0.000 0.208 172 K C 1.788 178.427 176.600 0.064 0.000 1.048 172 K CA 1.550 57.863 56.287 0.043 0.000 0.929 172 K CB -0.755 31.763 32.500 0.029 0.000 0.713 172 K HN 0.470 nan 8.250 nan 0.000 0.439 173 L N 0.723 121.984 121.223 0.064 0.000 2.012 173 L HA -0.257 4.130 4.340 0.078 0.000 0.210 173 L C 2.017 179.038 176.870 0.251 0.000 1.073 173 L CA 1.690 56.598 54.840 0.113 0.000 0.748 173 L CB -0.666 41.387 42.059 -0.011 0.000 0.891 173 L HN 0.240 nan 8.230 nan 0.000 0.431 174 D N 0.181 120.731 120.400 0.250 0.000 2.116 174 D HA -0.203 4.484 4.640 0.078 0.000 0.193 174 D C 2.215 178.572 176.300 0.094 0.000 0.998 174 D CA 1.691 55.813 54.000 0.203 0.000 0.836 174 D CB -0.146 40.737 40.800 0.140 0.000 0.951 174 D HN 0.363 nan 8.370 nan 0.000 0.449 175 A N 1.170 124.041 122.820 0.085 0.000 1.877 175 A HA -0.206 4.161 4.320 0.078 0.000 0.216 175 A C 2.001 179.631 177.584 0.077 0.000 1.186 175 A CA 1.503 53.579 52.037 0.066 0.000 0.620 175 A CB -0.546 18.487 19.000 0.056 0.000 0.822 175 A HN 0.113 nan 8.150 nan 0.000 0.443 176 N N -0.248 118.506 118.700 0.090 0.000 2.149 176 N HA -0.153 4.634 4.740 0.078 0.000 0.188 176 N C 1.522 177.106 175.510 0.124 0.000 1.019 176 N CA 1.469 54.580 53.050 0.102 0.000 0.857 176 N CB -0.552 37.988 38.487 0.088 0.000 0.997 176 N HN 0.432 nan 8.380 nan 0.000 0.426 177 L N 1.507 122.786 121.223 0.094 0.000 2.056 177 L HA -0.059 4.328 4.340 0.078 0.000 0.207 177 L C 2.162 179.096 176.870 0.107 0.000 1.078 177 L CA 1.691 56.572 54.840 0.067 0.000 0.749 177 L CB -0.432 41.545 42.059 -0.137 0.000 0.901 177 L HN 0.042 nan 8.230 nan 0.000 0.433 178 K N -0.657 119.779 120.400 0.060 0.000 2.057 178 K HA -0.199 4.168 4.320 0.078 0.000 0.207 178 K C 1.673 178.317 176.600 0.075 0.000 1.049 178 K CA 1.848 58.166 56.287 0.052 0.000 0.931 178 K CB -0.143 32.377 32.500 0.034 0.000 0.714 178 K HN 0.376 nan 8.250 nan 0.000 0.440 179 D N 0.151 120.608 120.400 0.096 0.000 2.117 179 D HA -0.177 4.510 4.640 0.078 0.000 0.197 179 D C 1.624 178.008 176.300 0.140 0.000 0.987 179 D CA 0.910 54.971 54.000 0.100 0.000 0.829 179 D CB -0.408 40.453 40.800 0.102 0.000 0.961 179 D HN 0.230 nan 8.370 nan 0.000 0.460 180 F N 1.639 121.615 119.950 0.043 0.000 2.095 180 F HA -0.249 4.324 4.527 0.077 0.000 0.298 180 F C 2.362 178.201 175.800 0.065 0.000 1.104 180 F CA 1.637 59.674 58.000 0.061 0.000 1.232 180 F CB 0.091 39.121 39.000 0.050 0.000 0.987 180 F HN -0.184 nan 8.300 nan 0.000 0.475 181 E N 0.938 121.141 120.200 0.005 0.000 2.038 181 E HA -0.226 4.171 4.350 0.078 0.000 0.195 181 E C 2.143 178.684 176.600 -0.098 0.000 1.000 181 E CA 1.790 58.139 56.400 -0.085 0.000 0.803 181 E CB -0.762 28.947 29.700 0.014 0.000 0.750 181 E HN 0.419 nan 8.360 nan 0.000 0.448 182 A N 0.473 123.270 122.820 -0.037 0.000 1.883 182 A HA -0.281 4.086 4.320 0.078 0.000 0.217 182 A C 2.201 179.759 177.584 -0.044 0.000 1.186 182 A CA 2.012 54.033 52.037 -0.027 0.000 0.624 182 A CB -0.724 18.277 19.000 0.001 0.000 0.822 182 A HN 0.439 nan 8.150 nan 0.000 0.444 183 Q N -1.164 118.604 119.800 -0.054 0.000 2.030 183 Q HA -0.185 4.202 4.340 0.078 0.000 0.204 183 Q C 2.131 178.079 176.000 -0.087 0.000 0.986 183 Q CA 1.498 57.270 55.803 -0.051 0.000 0.843 183 Q CB -0.429 28.297 28.738 -0.020 0.000 0.904 183 Q HN 0.546 nan 8.270 nan 0.000 0.420 184 L N 0.847 121.952 121.223 -0.197 0.000 2.046 184 L HA -0.108 4.278 4.340 0.078 0.000 0.208 184 L C 2.185 179.018 176.870 -0.060 0.000 1.077 184 L CA 2.050 56.790 54.840 -0.166 0.000 0.747 184 L CB -0.860 40.970 42.059 -0.383 0.000 0.896 184 L HN 0.150 nan 8.230 nan 0.000 0.432 185 A N -1.635 121.146 122.820 -0.065 0.000 1.930 185 A HA -0.161 4.206 4.320 0.078 0.000 0.217 185 A C 2.367 179.944 177.584 -0.010 0.000 1.175 185 A CA 1.838 53.861 52.037 -0.023 0.000 0.627 185 A CB -0.842 18.142 19.000 -0.026 0.000 0.815 185 A HN 0.523 nan 8.150 nan 0.000 0.443 186 S N -0.269 115.418 115.700 -0.021 0.000 2.368 186 S HA -0.135 4.382 4.470 0.078 0.000 0.225 186 S C 2.047 176.636 174.600 -0.017 0.000 1.030 186 S CA 1.823 60.014 58.200 -0.016 0.000 0.999 186 S CB -0.603 62.586 63.200 -0.018 0.000 0.844 186 S HN 0.699 nan 8.310 nan 0.000 0.459 187 T N 2.242 116.784 114.554 -0.020 0.000 2.708 187 T HA -0.104 4.293 4.350 0.078 0.000 0.266 187 T C 1.724 176.411 174.700 -0.021 0.000 1.037 187 T CA 1.249 63.331 62.100 -0.031 0.000 1.146 187 T CB -0.350 68.501 68.868 -0.028 0.000 0.865 187 T HN 0.477 nan 8.240 nan 0.000 0.435 188 E N 0.471 120.706 120.200 0.058 0.000 2.085 188 E HA -0.139 4.258 4.350 0.078 0.000 0.194 188 E C 2.452 179.133 176.600 0.135 0.000 0.994 188 E CA 1.517 58.030 56.400 0.189 0.000 0.801 188 E CB -0.218 29.590 29.700 0.179 0.000 0.743 188 E HN 0.419 nan 8.360 nan 0.000 0.453 189 T N 1.019 115.602 114.554 0.049 0.000 2.708 189 T HA -0.201 4.196 4.350 0.078 0.000 0.266 189 T C 1.865 176.553 174.700 -0.019 0.000 1.037 189 T CA 1.353 63.464 62.100 0.018 0.000 1.146 189 T CB -0.212 68.657 68.868 0.002 0.000 0.865 189 T HN 0.203 nan 8.240 nan 0.000 0.435 190 Q N 0.162 119.934 119.800 -0.047 0.000 2.050 190 Q HA -0.070 4.317 4.340 0.078 0.000 0.202 190 Q C 2.596 178.516 176.000 -0.134 0.000 0.980 190 Q CA 1.218 56.976 55.803 -0.076 0.000 0.840 190 Q CB -0.404 28.289 28.738 -0.076 0.000 0.898 190 Q HN 0.319 nan 8.270 nan 0.000 0.424 191 V N 0.464 120.240 119.914 -0.230 0.000 2.358 191 V HA -0.204 3.963 4.120 0.078 0.000 0.246 191 V C 2.226 178.061 176.094 -0.432 0.000 1.047 191 V CA 1.944 63.968 62.300 -0.460 0.000 1.035 191 V CB -1.237 30.047 31.823 -0.897 0.000 0.658 191 V HN 0.561 nan 8.190 nan 0.000 0.452 192 G N 0.167 108.846 108.800 -0.201 0.000 2.491 192 G HA2 -0.338 3.669 3.960 0.078 0.000 0.218 192 G HA3 -0.338 3.669 3.960 0.078 0.000 0.218 192 G C 1.373 176.253 174.900 -0.033 0.000 1.180 192 G CA 1.400 46.523 45.100 0.038 0.000 0.774 192 G HN 0.624 nan 8.290 nan 0.000 0.562 193 N N 0.136 118.807 118.700 -0.048 0.000 2.166 193 N HA -0.069 4.718 4.740 0.078 0.000 0.186 193 N C 2.077 177.552 175.510 -0.059 0.000 1.019 193 N CA 1.145 54.168 53.050 -0.045 0.000 0.856 193 N CB -0.140 38.324 38.487 -0.038 0.000 0.993 193 N HN 0.555 nan 8.380 nan 0.000 0.426 194 E N 0.905 121.051 120.200 -0.089 0.000 2.077 194 E HA -0.109 4.288 4.350 0.078 0.000 0.193 194 E C 1.468 178.018 176.600 -0.083 0.000 0.989 194 E CA 0.897 57.245 56.400 -0.087 0.000 0.800 194 E CB 0.112 29.743 29.700 -0.114 0.000 0.746 194 E HN 0.353 nan 8.360 nan 0.000 0.452 195 L N -0.366 120.789 121.223 -0.113 0.000 2.513 195 L HA 0.266 4.653 4.340 0.078 0.000 0.222 195 L C 2.344 179.176 176.870 -0.064 0.000 1.096 195 L CA 0.321 55.096 54.840 -0.108 0.000 0.857 195 L CB 0.004 41.951 42.059 -0.187 0.000 1.026 195 L HN 0.152 nan 8.230 nan 0.000 0.469 196 A N 1.700 124.492 122.820 -0.047 0.000 1.908 196 A HA -0.114 4.253 4.320 0.078 0.000 0.218 196 A C -0.032 177.539 177.584 -0.022 0.000 1.181 196 A CA 1.648 53.667 52.037 -0.029 0.000 0.627 196 A CB -1.743 17.243 19.000 -0.022 0.000 0.818 196 A HN 0.296 nan 8.150 nan 0.000 0.445 197 P HA -0.025 nan 4.420 nan 0.000 0.234 197 P C 0.878 178.177 177.300 -0.002 0.000 1.167 197 P CA 0.683 63.777 63.100 -0.010 0.000 0.763 197 P CB -0.104 31.590 31.700 -0.010 0.000 0.835 198 L N -1.379 119.841 121.223 -0.004 0.000 2.567 198 L HA 0.173 4.560 4.340 0.078 0.000 0.225 198 L C 1.389 178.274 176.870 0.025 0.000 1.119 198 L CA -0.204 54.646 54.840 0.016 0.000 0.871 198 L CB -0.428 41.639 42.059 0.013 0.000 1.036 198 L HN -0.098 nan 8.230 nan 0.000 0.459 199 K N 1.290 121.693 120.400 0.004 0.000 2.511 199 K HA 0.051 4.418 4.320 0.078 0.000 0.280 199 K C 1.167 177.770 176.600 0.005 0.000 1.008 199 K CA 1.111 57.397 56.287 -0.001 0.000 1.050 199 K CB 0.315 32.805 32.500 -0.016 0.000 0.889 199 K HN 0.276 nan 8.250 nan 0.000 0.484 200 G N 3.308 112.109 108.800 0.001 0.000 2.217 200 G HA2 -0.274 3.733 3.960 0.078 0.000 0.246 200 G HA3 -0.274 3.733 3.960 0.078 0.000 0.246 200 G C -0.390 174.519 174.900 0.014 0.000 0.990 200 G CA 0.181 45.279 45.100 -0.003 0.000 0.627 200 G HN 0.601 nan 8.290 nan 0.000 0.522 201 K N 1.411 121.841 120.400 0.050 0.000 2.263 201 K HA 0.514 4.881 4.320 0.078 0.000 0.282 201 K C 0.820 177.496 176.600 0.126 0.000 1.089 201 K CA 0.126 56.465 56.287 0.086 0.000 0.907 201 K CB 1.320 33.886 32.500 0.111 0.000 1.148 201 K HN 0.296 nan 8.250 nan 0.000 0.470 202 G N 2.678 111.502 108.800 0.040 0.000 2.415 202 G HA2 0.352 4.359 3.960 0.078 0.000 0.269 202 G HA3 0.352 4.359 3.960 0.078 0.000 0.269 202 G C -0.872 174.037 174.900 0.015 0.000 1.209 202 G CA -0.223 44.822 45.100 -0.092 0.000 0.835 202 G HN 0.620 nan 8.290 nan 0.000 0.534 203 Y N -0.480 119.772 120.300 -0.079 0.000 2.597 203 Y HA 0.765 5.362 4.550 0.078 0.000 0.340 203 Y C -1.355 174.461 175.900 -0.139 0.000 1.097 203 Y CA -2.216 55.899 58.100 0.025 0.000 1.037 203 Y CB 1.207 39.822 38.460 0.259 0.000 1.305 203 Y HN 0.387 nan 8.280 nan 0.000 0.463 204 F N 1.248 121.277 119.950 0.132 0.000 2.541 204 F HA 0.794 5.368 4.527 0.078 0.000 0.331 204 F C 0.099 175.930 175.800 0.052 0.000 1.057 204 F CA -1.035 56.936 58.000 -0.047 0.000 0.975 204 F CB 2.235 41.110 39.000 -0.208 0.000 1.246 204 F HN 0.571 nan 8.300 nan 0.000 0.484 205 V N -1.739 118.257 119.914 0.137 0.000 3.102 205 V HA 0.498 4.665 4.120 0.078 0.000 0.312 205 V C -0.898 175.183 176.094 -0.021 0.000 1.135 205 V CA -0.807 61.533 62.300 0.066 0.000 1.022 205 V CB 2.019 34.003 31.823 0.268 0.000 1.056 205 V HN 0.655 nan 8.190 nan 0.000 0.436 206 F N 0.360 120.473 119.950 0.273 0.000 2.664 206 F HA 0.488 5.062 4.527 0.078 0.000 0.303 206 F C 0.779 176.818 175.800 0.399 0.000 1.092 206 F CA 0.263 58.425 58.000 0.270 0.000 1.305 206 F CB -0.327 38.632 39.000 -0.068 0.000 1.054 206 F HN 0.823 nan 8.300 nan 0.000 0.565 207 H N -0.495 118.800 119.070 0.374 0.000 3.128 207 H HA 0.121 4.724 4.556 0.077 0.000 0.336 207 H C -1.259 174.108 175.328 0.065 0.000 1.026 207 H CA -0.623 55.580 56.048 0.258 0.000 1.376 207 H CB 1.158 31.093 29.762 0.288 0.000 1.882 207 H HN -0.156 nan 8.280 nan 0.000 0.479 208 D N 4.119 124.501 120.400 -0.031 0.000 2.608 208 D HA 0.227 4.914 4.640 0.078 0.000 0.224 208 D C 0.476 176.361 176.300 -0.692 0.000 1.123 208 D CA 0.450 54.231 54.000 -0.364 0.000 1.030 208 D CB -0.039 40.373 40.800 -0.647 0.000 1.093 208 D HN 0.596 nan 8.370 nan 0.000 0.497 209 A N 1.749 123.867 122.820 -1.170 0.000 2.469 209 A HA 0.111 4.478 4.320 0.078 0.000 0.245 209 A C 0.291 177.231 177.584 -1.075 0.000 1.221 209 A CA -0.168 50.816 52.037 -1.754 0.000 0.946 209 A CB 0.005 17.774 19.000 -2.051 0.000 1.049 209 A HN 0.398 nan 8.150 nan 0.000 0.529 210 Y N -1.168 118.987 120.300 -0.242 0.000 2.481 210 Y HA 0.274 4.872 4.550 0.080 0.000 0.247 210 Y C 2.190 178.130 175.900 0.066 0.000 1.151 210 Y CA -0.326 57.758 58.100 -0.026 0.000 1.238 210 Y CB -0.275 38.228 38.460 0.072 0.000 1.179 210 Y HN 0.243 nan 8.280 nan 0.000 0.524 211 G N -0.106 108.720 108.800 0.043 0.000 2.442 211 G HA2 -0.298 3.709 3.960 0.078 0.000 0.219 211 G HA3 -0.298 3.709 3.960 0.078 0.000 0.219 211 G C 1.194 176.031 174.900 -0.105 0.000 1.141 211 G CA 1.146 46.204 45.100 -0.069 0.000 0.763 211 G HN 0.406 nan 8.290 nan 0.000 0.554 212 Y N -0.961 119.370 120.300 0.053 0.000 2.220 212 Y HA 0.107 4.700 4.550 0.071 0.000 0.291 212 Y C 2.353 178.311 175.900 0.096 0.000 1.129 212 Y CA 0.880 59.006 58.100 0.044 0.000 1.161 212 Y CB -0.448 38.028 38.460 0.026 0.000 0.997 212 Y HN 0.209 nan 8.280 nan 0.000 0.522 213 F N 1.201 121.273 119.950 0.203 0.000 2.084 213 F HA -0.195 4.378 4.527 0.076 0.000 0.296 213 F C 2.107 178.009 175.800 0.171 0.000 1.111 213 F CA 1.804 59.946 58.000 0.236 0.000 1.224 213 F CB -0.275 38.883 39.000 0.263 0.000 0.991 213 F HN 0.008 nan 8.300 nan 0.000 0.471 214 E N 0.141 120.501 120.200 0.266 0.000 2.097 214 E HA -0.308 4.088 4.350 0.078 0.000 0.196 214 E C 2.151 178.718 176.600 -0.055 0.000 1.000 214 E CA 1.726 58.168 56.400 0.070 0.000 0.804 214 E CB -0.281 29.492 29.700 0.122 0.000 0.740 214 E HN 0.391 nan 8.360 nan 0.000 0.454 215 K N 1.001 121.357 120.400 -0.074 0.000 2.057 215 K HA -0.243 4.124 4.320 0.078 0.000 0.206 215 K C 2.338 178.815 176.600 -0.205 0.000 1.050 215 K CA 1.542 57.753 56.287 -0.128 0.000 0.935 215 K CB 0.002 32.423 32.500 -0.132 0.000 0.715 215 K HN 0.023 nan 8.250 nan 0.000 0.439 216 Q N -0.562 119.049 119.800 -0.315 0.000 2.124 216 Q HA -0.149 4.238 4.340 0.078 0.000 0.202 216 Q C 0.864 176.438 176.000 -0.710 0.000 0.977 216 Q CA 1.732 57.180 55.803 -0.591 0.000 0.850 216 Q CB 0.024 28.215 28.738 -0.911 0.000 0.901 216 Q HN 0.322 nan 8.270 nan 0.000 0.429 217 F N -0.866 118.899 119.950 -0.308 0.000 2.664 217 F HA 0.394 4.969 4.527 0.080 0.000 0.303 217 F C 1.161 176.816 175.800 -0.241 0.000 1.092 217 F CA 0.282 58.083 58.000 -0.331 0.000 1.305 217 F CB 0.903 39.574 39.000 -0.548 0.000 1.054 217 F HN 0.184 nan 8.300 nan 0.000 0.565 218 G N 1.453 110.202 108.800 -0.084 0.000 2.198 218 G HA2 -0.291 3.716 3.960 0.078 0.000 0.257 218 G HA3 -0.291 3.716 3.960 0.078 0.000 0.257 218 G C 0.013 174.879 174.900 -0.056 0.000 1.042 218 G CA -0.236 44.822 45.100 -0.070 0.000 0.791 218 G HN 0.299 nan 8.290 nan 0.000 0.502 219 L N -0.038 121.147 121.223 -0.062 0.000 2.418 219 L HA 0.508 4.894 4.340 0.078 0.000 0.265 219 L C 0.944 177.810 176.870 -0.007 0.000 1.143 219 L CA -0.272 54.556 54.840 -0.020 0.000 0.809 219 L CB 1.211 43.233 42.059 -0.060 0.000 1.124 219 L HN 0.132 nan 8.230 nan 0.000 0.456 220 T N 2.383 116.951 114.554 0.025 0.000 3.471 220 T HA 0.249 4.645 4.350 0.078 0.000 0.355 220 T C -2.393 172.032 174.700 -0.458 0.000 1.775 220 T CA -1.188 60.831 62.100 -0.135 0.000 1.305 220 T CB -0.162 68.651 68.868 -0.092 0.000 1.171 220 T HN 0.314 nan 8.240 nan 0.000 0.776 221 P HA 0.245 nan 4.420 nan 0.000 0.271 221 P C 0.400 177.293 177.300 -0.679 0.000 1.218 221 P CA -0.403 62.154 63.100 -0.903 0.000 0.780 221 P CB 1.453 32.902 31.700 -0.419 0.000 0.901 222 L N 0.740 121.425 121.223 -0.897 0.000 2.408 222 L HA 0.361 4.748 4.340 0.078 0.000 0.215 222 L C 1.377 177.787 176.870 -0.766 0.000 1.081 222 L CA 0.810 55.110 54.840 -0.900 0.000 0.840 222 L CB -0.192 41.019 42.059 -1.414 0.000 1.002 222 L HN 0.682 nan 8.230 nan 0.000 0.468 223 G N -1.142 107.241 108.800 -0.695 0.000 2.352 223 G HA2 0.124 4.131 3.960 0.078 0.000 0.283 223 G HA3 0.124 4.131 3.960 0.078 0.000 0.283 223 G C -1.715 173.134 174.900 -0.084 0.000 1.308 223 G CA -0.624 44.332 45.100 -0.239 0.000 0.892 223 G HN 0.138 nan 8.290 nan 0.000 0.504 224 H N -1.196 117.774 119.070 -0.167 0.000 2.834 224 H HA 0.840 5.443 4.556 0.078 0.000 0.369 224 H C -1.774 173.379 175.328 -0.293 0.000 1.174 224 H CA -1.333 54.620 56.048 -0.158 0.000 1.165 224 H CB 1.753 31.535 29.762 0.033 0.000 1.820 224 H HN 0.391 nan 8.280 nan 0.000 0.558 225 F N 0.048 120.152 119.950 0.257 0.000 2.520 225 F HA 0.289 4.864 4.527 0.080 0.000 0.322 225 F C 0.785 176.797 175.800 0.353 0.000 1.103 225 F CA -0.869 57.260 58.000 0.215 0.000 0.926 225 F CB 2.355 41.504 39.000 0.248 0.000 1.154 225 F HN 0.578 nan 8.300 nan 0.000 0.453 226 T N 3.483 118.306 114.554 0.447 0.000 2.794 226 T HA 0.641 5.038 4.350 0.078 0.000 0.304 226 T C -0.981 173.897 174.700 0.297 0.000 0.973 226 T CA -0.213 62.100 62.100 0.355 0.000 0.972 226 T CB -0.394 68.624 68.868 0.250 0.000 0.952 226 T HN 0.410 nan 8.240 nan 0.000 0.509 227 V N 5.313 125.418 119.914 0.319 0.000 2.876 227 V HA 0.430 4.597 4.120 0.078 0.000 0.312 227 V C 0.060 176.228 176.094 0.123 0.000 1.085 227 V CA -1.295 61.128 62.300 0.204 0.000 0.945 227 V CB 2.249 34.174 31.823 0.170 0.000 1.017 227 V HN 0.886 nan 8.190 nan 0.000 0.428 228 N N 5.217 123.932 118.700 0.025 0.000 2.452 228 N HA 0.222 5.009 4.740 0.078 0.000 0.266 228 N C -1.457 173.935 175.510 -0.197 0.000 1.175 228 N CA -1.149 51.864 53.050 -0.063 0.000 0.945 228 N CB 1.259 39.717 38.487 -0.049 0.000 1.063 228 N HN 0.373 nan 8.380 nan 0.000 0.472 229 P HA -0.081 nan 4.420 nan 0.000 0.230 229 P C 0.252 177.285 177.300 -0.443 0.000 1.158 229 P CA 1.068 63.637 63.100 -0.884 0.000 0.769 229 P CB 0.464 31.554 31.700 -1.016 0.000 0.807 230 E N -0.347 119.708 120.200 -0.242 0.000 2.399 230 E HA 0.128 4.525 4.350 0.078 0.000 0.205 230 E C 0.948 177.495 176.600 -0.088 0.000 0.906 230 E CA -0.086 56.229 56.400 -0.142 0.000 0.998 230 E CB 0.287 29.922 29.700 -0.109 0.000 1.002 230 E HN 0.248 nan 8.360 nan 0.000 0.501 231 I N -1.011 119.511 120.570 -0.079 0.000 2.693 231 I HA 0.384 4.601 4.170 0.078 0.000 0.303 231 I C -0.465 175.626 176.117 -0.042 0.000 1.025 231 I CA -1.207 60.064 61.300 -0.048 0.000 1.086 231 I CB 1.690 39.669 38.000 -0.035 0.000 1.268 231 I HN -0.266 nan 8.210 nan 0.000 0.440 232 Q N 4.532 124.314 119.800 -0.029 0.000 2.286 232 Q HA 0.214 4.601 4.340 0.078 0.000 0.290 232 Q C -2.186 173.801 176.000 -0.023 0.000 1.049 232 Q CA -1.229 54.560 55.803 -0.023 0.000 0.923 232 Q CB 0.036 28.765 28.738 -0.015 0.000 1.183 232 Q HN 0.476 nan 8.270 nan 0.000 0.383 233 P HA -0.001 nan 4.420 nan 0.000 0.266 233 P C 0.172 177.463 177.300 -0.015 0.000 1.195 233 P CA 0.084 63.171 63.100 -0.022 0.000 0.768 233 P CB 0.511 32.192 31.700 -0.032 0.000 0.838 234 G N 1.195 109.989 108.800 -0.010 0.000 2.588 234 G HA2 0.330 4.337 3.960 0.078 0.000 0.278 234 G HA3 0.330 4.337 3.960 0.078 0.000 0.278 234 G C 1.182 176.080 174.900 -0.004 0.000 1.307 234 G CA 0.002 45.099 45.100 -0.006 0.000 1.016 234 G HN 0.484 nan 8.290 nan 0.000 0.503 235 A N -1.079 121.739 122.820 -0.002 0.000 1.902 235 A HA -0.135 4.232 4.320 0.078 0.000 0.217 235 A C 2.252 179.851 177.584 0.024 0.000 1.181 235 A CA 2.173 54.212 52.037 0.003 0.000 0.623 235 A CB -0.736 18.258 19.000 -0.011 0.000 0.818 235 A HN 0.737 nan 8.150 nan 0.000 0.443 236 Q N -0.903 118.911 119.800 0.022 0.000 2.030 236 Q HA -0.240 4.147 4.340 0.078 0.000 0.204 236 Q C 2.199 178.225 176.000 0.042 0.000 0.986 236 Q CA 1.564 57.394 55.803 0.046 0.000 0.843 236 Q CB -0.180 28.576 28.738 0.030 0.000 0.904 236 Q HN 0.461 nan 8.270 nan 0.000 0.420 237 R N 0.331 120.835 120.500 0.008 0.000 2.092 237 R HA -0.039 4.348 4.340 0.078 0.000 0.231 237 R C 2.389 178.646 176.300 -0.071 0.000 1.119 237 R CA 0.806 56.891 56.100 -0.026 0.000 0.970 237 R CB -0.776 29.515 30.300 -0.016 0.000 0.864 237 R HN 0.396 nan 8.270 nan 0.000 0.440 238 L N -0.416 120.783 121.223 -0.040 0.000 2.141 238 L HA -0.186 4.200 4.340 0.078 0.000 0.209 238 L C 2.488 179.335 176.870 -0.039 0.000 1.094 238 L CA 1.301 56.109 54.840 -0.053 0.000 0.763 238 L CB -0.438 41.610 42.059 -0.017 0.000 0.908 238 L HN 0.224 nan 8.230 nan 0.000 0.437 239 H N 0.215 119.234 119.070 -0.084 0.000 2.363 239 H HA -0.117 4.486 4.556 0.079 0.000 0.301 239 H C 2.084 177.356 175.328 -0.093 0.000 1.074 239 H CA 1.638 57.643 56.048 -0.073 0.000 1.354 239 H CB 0.193 29.928 29.762 -0.046 0.000 1.397 239 H HN 0.278 nan 8.280 nan 0.000 0.516 240 E N -0.121 119.954 120.200 -0.209 0.000 2.077 240 E HA -0.123 4.274 4.350 0.078 0.000 0.193 240 E C 2.305 178.710 176.600 -0.325 0.000 0.989 240 E CA 1.338 57.586 56.400 -0.253 0.000 0.800 240 E CB 0.048 29.680 29.700 -0.114 0.000 0.746 240 E HN 0.516 nan 8.360 nan 0.000 0.452 241 I N 0.725 121.032 120.570 -0.438 0.000 2.162 241 I HA -0.235 3.982 4.170 0.078 0.000 0.238 241 I C 2.553 178.362 176.117 -0.513 0.000 1.076 241 I CA 1.018 61.841 61.300 -0.796 0.000 1.353 241 I CB -0.191 37.255 38.000 -0.923 0.000 1.063 241 I HN -0.020 nan 8.210 nan 0.000 0.408 242 R N 0.131 120.441 120.500 -0.317 0.000 2.127 242 R HA -0.140 4.247 4.340 0.078 0.000 0.238 242 R C 2.281 178.487 176.300 -0.158 0.000 1.134 242 R CA 1.899 57.887 56.100 -0.186 0.000 0.975 242 R CB -0.665 29.576 30.300 -0.099 0.000 0.865 242 R HN 0.391 nan 8.270 nan 0.000 0.447 243 T N 1.063 115.486 114.554 -0.220 0.000 2.684 243 T HA -0.155 4.242 4.350 0.078 0.000 0.267 243 T C 1.808 176.447 174.700 -0.103 0.000 1.036 243 T CA 1.105 63.095 62.100 -0.183 0.000 1.148 243 T CB -0.098 68.584 68.868 -0.309 0.000 0.863 243 T HN 0.201 nan 8.240 nan 0.000 0.436 244 Q N 0.435 120.162 119.800 -0.122 0.000 2.084 244 Q HA 0.029 4.416 4.340 0.078 0.000 0.202 244 Q C 2.442 178.456 176.000 0.024 0.000 0.978 244 Q CA 0.914 56.702 55.803 -0.025 0.000 0.844 244 Q CB -0.759 27.963 28.738 -0.026 0.000 0.898 244 Q HN 0.360 nan 8.270 nan 0.000 0.426 245 L N -0.225 120.944 121.223 -0.091 0.000 2.081 245 L HA -0.170 4.217 4.340 0.078 0.000 0.212 245 L C 2.332 179.251 176.870 0.082 0.000 1.080 245 L CA 1.314 56.173 54.840 0.032 0.000 0.754 245 L CB -0.896 41.141 42.059 -0.036 0.000 0.893 245 L HN 0.010 nan 8.230 nan 0.000 0.433 246 V N -1.543 118.389 119.914 0.031 0.000 2.426 246 V HA -0.128 4.039 4.120 0.078 0.000 0.242 246 V C 2.299 178.421 176.094 0.047 0.000 1.036 246 V CA 0.969 63.289 62.300 0.034 0.000 1.044 246 V CB -0.312 31.517 31.823 0.011 0.000 0.688 246 V HN 0.389 nan 8.190 nan 0.000 0.462 247 E N 0.151 120.376 120.200 0.042 0.000 2.118 247 E HA -0.258 4.138 4.350 0.078 0.000 0.195 247 E C 1.959 178.600 176.600 0.068 0.000 0.992 247 E CA 1.316 57.743 56.400 0.046 0.000 0.804 247 E CB -0.058 29.664 29.700 0.037 0.000 0.741 247 E HN 0.651 nan 8.360 nan 0.000 0.458 248 Q N 0.108 119.978 119.800 0.116 0.000 2.280 248 Q HA 0.071 4.458 4.340 0.078 0.000 0.201 248 Q C -0.531 175.531 176.000 0.103 0.000 0.890 248 Q CA -0.075 55.802 55.803 0.123 0.000 0.947 248 Q CB 0.320 29.187 28.738 0.214 0.000 1.081 248 Q HN 0.071 nan 8.270 nan 0.000 0.502 249 K N 0.815 121.272 120.400 0.095 0.000 3.730 249 K HA -0.196 4.171 4.320 0.078 0.000 0.276 249 K C -0.426 176.229 176.600 0.093 0.000 0.904 249 K CA 0.223 56.556 56.287 0.076 0.000 0.741 249 K CB -1.513 31.015 32.500 0.046 0.000 1.542 249 K HN 0.341 nan 8.250 nan 0.000 0.446 250 A N 0.687 123.599 122.820 0.153 0.000 2.462 250 A HA 0.180 4.547 4.320 0.078 0.000 0.243 250 A C 1.432 179.086 177.584 0.116 0.000 1.076 250 A CA 0.327 52.471 52.037 0.179 0.000 0.773 250 A CB 0.413 19.619 19.000 0.342 0.000 1.010 250 A HN 0.409 nan 8.150 nan 0.000 0.493 251 T N 0.636 115.255 114.554 0.108 0.000 2.939 251 T HA 0.066 4.462 4.350 0.078 0.000 0.254 251 T C 0.388 175.106 174.700 0.031 0.000 1.041 251 T CA 1.019 63.163 62.100 0.073 0.000 1.142 251 T CB -0.177 68.743 68.868 0.086 0.000 0.874 251 T HN 0.705 nan 8.240 nan 0.000 0.452 252 c N 1.672 120.300 118.600 0.047 0.000 2.898 252 c HA 0.772 5.389 4.570 0.078 0.000 0.304 252 c C -0.600 173.444 174.090 -0.076 0.000 1.237 252 c CA -1.371 54.860 56.329 -0.162 0.000 1.529 252 c CB 1.701 43.874 42.510 -0.560 0.000 2.021 252 c HN 0.404 nan 8.230 nan 0.000 0.474 253 V N -0.026 119.769 119.914 -0.199 0.000 2.495 253 V HA 0.722 4.889 4.120 0.078 0.000 0.298 253 V C -1.061 174.839 176.094 -0.324 0.000 1.031 253 V CA -0.483 61.731 62.300 -0.143 0.000 0.871 253 V CB 1.284 33.075 31.823 -0.053 0.000 0.988 253 V HN 0.691 nan 8.190 nan 0.000 0.432 254 F N 3.052 122.917 119.950 -0.142 0.000 2.402 254 F HA 0.817 5.392 4.527 0.079 0.000 0.355 254 F C 0.863 176.619 175.800 -0.073 0.000 1.123 254 F CA -0.154 57.761 58.000 -0.141 0.000 1.021 254 F CB 1.752 40.592 39.000 -0.267 0.000 1.160 254 F HN 0.897 nan 8.300 nan 0.000 0.451 255 A N 3.082 126.029 122.820 0.213 0.000 2.250 255 A HA 0.646 5.013 4.320 0.078 0.000 0.283 255 A C -0.528 177.091 177.584 0.058 0.000 1.206 255 A CA -0.372 51.739 52.037 0.124 0.000 0.840 255 A CB 0.561 19.601 19.000 0.066 0.000 1.220 255 A HN 0.758 nan 8.150 nan 0.000 0.505 256 E N -0.887 119.309 120.200 -0.006 0.000 2.312 256 E HA 0.394 4.791 4.350 0.078 0.000 0.267 256 E C -1.939 174.877 176.600 0.360 0.000 0.894 256 E CA -1.937 54.621 56.400 0.263 0.000 0.773 256 E CB 2.116 32.078 29.700 0.435 0.000 1.241 256 E HN 0.337 nan 8.360 nan 0.000 0.432 257 P HA -0.240 nan 4.420 nan 0.000 0.217 257 P C 0.404 177.838 177.300 0.223 0.000 1.151 257 P CA 1.484 64.711 63.100 0.212 0.000 0.849 257 P CB 0.276 32.075 31.700 0.165 0.000 0.787 258 Q N -1.631 118.326 119.800 0.261 0.000 2.488 258 Q HA 0.032 4.419 4.340 0.078 0.000 0.211 258 Q C 0.312 176.365 176.000 0.089 0.000 0.967 258 Q CA 0.426 56.318 55.803 0.149 0.000 0.926 258 Q CB -0.729 28.064 28.738 0.092 0.000 0.992 258 Q HN 0.263 nan 8.270 nan 0.000 0.506 259 F N 1.433 121.422 119.950 0.064 0.000 2.424 259 F HA 0.215 4.789 4.527 0.077 0.000 0.356 259 F C 0.594 176.408 175.800 0.023 0.000 1.110 259 F CA -0.781 57.238 58.000 0.031 0.000 1.161 259 F CB 0.636 39.657 39.000 0.036 0.000 1.115 259 F HN -0.198 nan 8.300 nan 0.000 0.507 260 R N 5.743 126.302 120.500 0.098 0.000 2.449 260 R HA 0.064 4.450 4.340 0.078 0.000 0.296 260 R C -1.402 174.956 176.300 0.097 0.000 1.047 260 R CA -1.088 55.055 56.100 0.071 0.000 1.018 260 R CB 0.075 30.385 30.300 0.016 0.000 0.962 260 R HN 0.393 nan 8.270 nan 0.000 0.428 261 P HA -0.303 nan 4.420 nan 0.000 0.218 261 P C 0.839 178.177 177.300 0.063 0.000 1.152 261 P CA 1.719 64.866 63.100 0.079 0.000 0.857 261 P CB 0.131 31.866 31.700 0.058 0.000 0.787 262 A N -0.689 122.158 122.820 0.044 0.000 2.070 262 A HA -0.094 4.273 4.320 0.078 0.000 0.220 262 A C 2.393 179.992 177.584 0.025 0.000 1.159 262 A CA 1.405 53.460 52.037 0.029 0.000 0.656 262 A CB -1.453 17.557 19.000 0.017 0.000 0.800 262 A HN 0.079 nan 8.150 nan 0.000 0.453 263 V N -0.859 119.075 119.914 0.033 0.000 2.216 263 V HA -0.240 3.927 4.120 0.078 0.000 0.243 263 V C 2.451 178.542 176.094 -0.006 0.000 1.044 263 V CA 2.057 64.362 62.300 0.008 0.000 0.995 263 V CB -1.022 30.824 31.823 0.037 0.000 0.633 263 V HN 0.382 nan 8.190 nan 0.000 0.446 264 V N -0.167 119.761 119.914 0.023 0.000 2.407 264 V HA -0.258 3.909 4.120 0.078 0.000 0.248 264 V C 2.505 178.657 176.094 0.097 0.000 1.055 264 V CA 2.272 64.636 62.300 0.106 0.000 1.049 264 V CB -0.441 31.511 31.823 0.215 0.000 0.662 264 V HN 0.670 nan 8.190 nan 0.000 0.455 265 E N -0.443 119.793 120.200 0.061 0.000 2.118 265 E HA -0.216 4.181 4.350 0.078 0.000 0.195 265 E C 2.363 178.982 176.600 0.032 0.000 0.992 265 E CA 1.516 57.941 56.400 0.043 0.000 0.804 265 E CB -0.276 29.444 29.700 0.033 0.000 0.741 265 E HN 0.627 nan 8.360 nan 0.000 0.458 266 S N 0.246 115.961 115.700 0.024 0.000 2.368 266 S HA -0.120 4.396 4.470 0.078 0.000 0.225 266 S C 2.157 176.765 174.600 0.013 0.000 1.030 266 S CA 0.828 59.035 58.200 0.012 0.000 0.999 266 S CB -0.077 63.124 63.200 0.001 0.000 0.844 266 S HN 0.057 nan 8.310 nan 0.000 0.459 267 V N 1.789 121.720 119.914 0.028 0.000 2.332 267 V HA -0.146 4.021 4.120 0.078 0.000 0.248 267 V C 2.698 178.806 176.094 0.024 0.000 1.055 267 V CA 1.897 64.216 62.300 0.032 0.000 1.038 267 V CB -1.081 30.824 31.823 0.137 0.000 0.651 267 V HN 0.608 nan 8.190 nan 0.000 0.450 268 A N -0.567 122.278 122.820 0.043 0.000 2.072 268 A HA 0.002 4.369 4.320 0.078 0.000 0.216 268 A C 1.538 179.130 177.584 0.014 0.000 1.156 268 A CA 0.050 52.104 52.037 0.028 0.000 0.701 268 A CB -0.328 18.692 19.000 0.033 0.000 0.816 268 A HN 0.491 nan 8.150 nan 0.000 0.458 269 R N -0.262 120.246 120.500 0.013 0.000 2.481 269 R HA 0.187 4.574 4.340 0.078 0.000 0.291 269 R C 1.350 177.653 176.300 0.006 0.000 0.934 269 R CA 1.224 57.330 56.100 0.009 0.000 1.116 269 R CB -0.228 30.077 30.300 0.008 0.000 0.895 269 R HN 0.778 nan 8.270 nan 0.000 0.410 270 G N 2.195 110.999 108.800 0.006 0.000 2.812 270 G HA2 -0.386 3.621 3.960 0.078 0.000 0.219 270 G HA3 -0.386 3.621 3.960 0.078 0.000 0.219 270 G C 0.275 175.179 174.900 0.007 0.000 1.275 270 G CA 0.347 45.451 45.100 0.006 0.000 0.769 270 G HN 0.932 nan 8.290 nan 0.000 0.527 271 T N -0.157 114.401 114.554 0.007 0.000 2.802 271 T HA 0.493 4.890 4.350 0.078 0.000 0.305 271 T C 1.551 176.257 174.700 0.010 0.000 1.053 271 T CA 1.166 63.271 62.100 0.009 0.000 1.058 271 T CB 1.376 70.248 68.868 0.008 0.000 0.988 271 T HN 1.538 nan 8.240 nan 0.000 0.539 272 S N -0.393 115.315 115.700 0.013 0.000 2.605 272 S HA 0.214 4.731 4.470 0.078 0.000 0.217 272 S C 0.479 175.085 174.600 0.010 0.000 0.958 272 S CA -0.714 57.492 58.200 0.011 0.000 0.919 272 S CB -0.497 62.710 63.200 0.013 0.000 0.780 272 S HN 0.611 nan 8.310 nan 0.000 0.507 273 V N 3.099 123.021 119.914 0.013 0.000 2.572 273 V HA 0.207 4.374 4.120 0.078 0.000 0.291 273 V C 0.846 176.931 176.094 -0.016 0.000 1.039 273 V CA -0.249 62.057 62.300 0.011 0.000 1.055 273 V CB 0.178 32.020 31.823 0.031 0.000 0.969 273 V HN 0.457 nan 8.190 nan 0.000 0.482 274 R N 3.981 124.454 120.500 -0.045 0.000 2.560 274 R HA 0.570 4.957 4.340 0.078 0.000 0.270 274 R C -0.525 175.695 176.300 -0.134 0.000 1.074 274 R CA -0.509 55.544 56.100 -0.078 0.000 1.140 274 R CB 0.795 31.042 30.300 -0.089 0.000 1.073 274 R HN 0.593 nan 8.270 nan 0.000 0.527 275 M N 0.781 120.310 119.600 -0.118 0.000 2.227 275 M HA 0.352 4.879 4.480 0.078 0.000 0.335 275 M C 0.178 176.374 176.300 -0.174 0.000 1.053 275 M CA -0.296 54.931 55.300 -0.122 0.000 0.973 275 M CB 2.314 34.899 32.600 -0.025 0.000 1.623 275 M HN 0.721 nan 8.290 nan 0.000 0.434 276 G N 1.137 109.762 108.800 -0.292 0.000 3.042 276 G HA2 0.877 4.884 3.960 0.078 0.000 0.278 276 G HA3 0.877 4.884 3.960 0.078 0.000 0.278 276 G C -1.392 173.557 174.900 0.082 0.000 1.371 276 G CA -0.546 44.454 45.100 -0.167 0.000 1.009 276 G HN 0.519 nan 8.290 nan 0.000 0.523 277 T N 0.343 115.013 114.554 0.192 0.000 2.921 277 T HA 0.594 4.990 4.350 0.078 0.000 0.297 277 T C -0.661 174.054 174.700 0.024 0.000 1.013 277 T CA -0.278 61.902 62.100 0.134 0.000 0.990 277 T CB 1.445 70.365 68.868 0.088 0.000 1.023 277 T HN 0.376 nan 8.240 nan 0.000 0.447 278 L N 2.331 123.519 121.223 -0.058 0.000 2.365 278 L HA 0.619 5.005 4.340 0.078 0.000 0.273 278 L C -0.803 176.090 176.870 0.038 0.000 1.000 278 L CA -0.978 53.717 54.840 -0.241 0.000 0.819 278 L CB 1.985 43.614 42.059 -0.715 0.000 1.284 278 L HN 0.546 nan 8.230 nan 0.000 0.418 279 D N 4.108 124.549 120.400 0.068 0.000 2.461 279 D HA 0.286 4.973 4.640 0.078 0.000 0.240 279 D C -1.733 174.784 176.300 0.362 0.000 1.094 279 D CA -1.945 52.190 54.000 0.225 0.000 0.868 279 D CB 1.877 42.793 40.800 0.194 0.000 1.062 279 D HN 0.185 nan 8.370 nan 0.000 0.530 280 P HA 0.002 nan 4.420 nan 0.000 0.233 280 P C 0.954 178.669 177.300 0.692 0.000 1.167 280 P CA 0.396 63.840 63.100 0.574 0.000 0.770 280 P CB 0.565 32.448 31.700 0.305 0.000 0.837 281 L N -1.583 119.885 121.223 0.408 0.000 2.808 281 L HA 0.385 4.772 4.340 0.078 0.000 0.246 281 L C 1.169 178.059 176.870 0.033 0.000 1.153 281 L CA 0.138 55.027 54.840 0.081 0.000 0.956 281 L CB -0.543 41.506 42.059 -0.017 0.000 1.270 281 L HN -0.035 nan 8.230 nan 0.000 0.528 282 G N 0.787 109.799 108.800 0.353 0.000 2.395 282 G HA2 -0.327 3.680 3.960 0.078 0.000 0.300 282 G HA3 -0.327 3.680 3.960 0.078 0.000 0.300 282 G C 0.859 175.933 174.900 0.291 0.000 0.998 282 G CA 0.754 46.123 45.100 0.448 0.000 1.046 282 G HN 0.315 nan 8.290 nan 0.000 0.513 283 T N -0.029 114.628 114.554 0.172 0.000 2.685 283 T HA -0.277 4.120 4.350 0.078 0.000 0.268 283 T C 2.245 177.018 174.700 0.122 0.000 1.034 283 T CA 1.804 63.968 62.100 0.106 0.000 1.149 283 T CB -0.215 68.701 68.868 0.080 0.000 0.860 283 T HN 0.591 nan 8.240 nan 0.000 0.449 284 N N 0.510 119.289 118.700 0.132 0.000 2.149 284 N HA -0.039 4.748 4.740 0.078 0.000 0.188 284 N C 0.231 175.801 175.510 0.099 0.000 1.019 284 N CA 0.748 53.859 53.050 0.102 0.000 0.857 284 N CB -0.378 38.166 38.487 0.094 0.000 0.997 284 N HN 0.422 nan 8.380 nan 0.000 0.426 285 I N 0.993 121.648 120.570 0.142 0.000 2.396 285 I HA 0.117 4.334 4.170 0.078 0.000 0.292 285 I C 0.257 176.450 176.117 0.126 0.000 0.999 285 I CA -0.646 60.690 61.300 0.060 0.000 1.310 285 I CB 1.256 39.189 38.000 -0.112 0.000 1.404 285 I HN -0.084 nan 8.210 nan 0.000 0.496 286 K N 6.307 126.739 120.400 0.053 0.000 2.143 286 K HA 0.450 4.817 4.320 0.078 0.000 0.272 286 K C -0.386 176.285 176.600 0.117 0.000 1.001 286 K CA -0.735 55.613 56.287 0.102 0.000 0.915 286 K CB 1.360 33.894 32.500 0.056 0.000 1.047 286 K HN 0.506 nan 8.250 nan 0.000 0.458 287 L N 1.372 122.730 121.223 0.226 0.000 2.573 287 L HA 0.041 4.428 4.340 0.078 0.000 0.290 287 L C 1.034 177.979 176.870 0.124 0.000 1.247 287 L CA 0.823 55.809 54.840 0.243 0.000 0.876 287 L CB 0.086 42.249 42.059 0.174 0.000 1.123 287 L HN 0.895 nan 8.230 nan 0.000 0.505 288 G N 1.911 110.787 108.800 0.126 0.000 2.324 288 G HA2 0.018 4.025 3.960 0.078 0.000 0.293 288 G HA3 0.018 4.025 3.960 0.078 0.000 0.293 288 G C -0.220 174.740 174.900 0.099 0.000 1.297 288 G CA -0.162 44.988 45.100 0.084 0.000 0.853 288 G HN 0.556 nan 8.290 nan 0.000 0.535 289 K N -1.046 119.406 120.400 0.086 0.000 2.063 289 K HA -0.099 4.268 4.320 0.078 0.000 0.208 289 K C 2.273 178.959 176.600 0.143 0.000 1.048 289 K CA 2.590 58.943 56.287 0.110 0.000 0.928 289 K CB -0.255 32.298 32.500 0.087 0.000 0.713 289 K HN 0.610 nan 8.250 nan 0.000 0.442 290 T N -1.961 112.651 114.554 0.096 0.000 3.086 290 T HA 0.054 4.451 4.350 0.078 0.000 0.250 290 T C 1.608 176.335 174.700 0.046 0.000 1.074 290 T CA 0.401 62.552 62.100 0.086 0.000 0.988 290 T CB 0.238 69.131 68.868 0.042 0.000 0.988 290 T HN 0.244 nan 8.240 nan 0.000 0.530 291 S N 0.454 116.159 115.700 0.009 0.000 2.382 291 S HA -0.184 4.333 4.470 0.078 0.000 0.228 291 S C 1.749 176.193 174.600 -0.260 0.000 1.027 291 S CA 0.579 58.635 58.200 -0.240 0.000 0.991 291 S CB -1.045 61.957 63.200 -0.331 0.000 0.823 291 S HN 0.638 nan 8.310 nan 0.000 0.469 292 Y N 2.078 122.411 120.300 0.054 0.000 2.163 292 Y HA -0.063 4.533 4.550 0.078 0.000 0.288 292 Y C 2.778 178.835 175.900 0.263 0.000 1.136 292 Y CA 1.601 59.885 58.100 0.305 0.000 1.147 292 Y CB -0.552 38.237 38.460 0.548 0.000 0.987 292 Y HN 0.288 nan 8.280 nan 0.000 0.509 293 S N 0.250 116.038 115.700 0.145 0.000 2.370 293 S HA -0.244 4.273 4.470 0.078 0.000 0.226 293 S C 1.742 176.301 174.600 -0.068 0.000 1.033 293 S CA 1.767 59.968 58.200 0.001 0.000 1.011 293 S CB -0.333 62.886 63.200 0.032 0.000 0.852 293 S HN 0.557 nan 8.310 nan 0.000 0.457 294 E N -0.102 120.060 120.200 -0.063 0.000 2.085 294 E HA -0.166 4.231 4.350 0.078 0.000 0.194 294 E C 1.781 178.331 176.600 -0.083 0.000 0.994 294 E CA 1.246 57.594 56.400 -0.086 0.000 0.801 294 E CB -0.236 29.396 29.700 -0.113 0.000 0.743 294 E HN 0.649 nan 8.360 nan 0.000 0.453 295 F N 1.357 121.150 119.950 -0.262 0.000 2.102 295 F HA -0.194 4.379 4.527 0.077 0.000 0.298 295 F C 1.932 177.646 175.800 -0.144 0.000 1.105 295 F CA 1.189 59.083 58.000 -0.176 0.000 1.239 295 F CB -0.040 38.906 39.000 -0.089 0.000 0.991 295 F HN -0.088 nan 8.300 nan 0.000 0.474 296 L N -0.206 120.722 121.223 -0.492 0.000 2.083 296 L HA -0.222 4.165 4.340 0.078 0.000 0.209 296 L C 2.522 179.232 176.870 -0.267 0.000 1.083 296 L CA 1.444 56.012 54.840 -0.454 0.000 0.752 296 L CB -0.930 40.994 42.059 -0.225 0.000 0.899 296 L HN 0.176 nan 8.230 nan 0.000 0.433 297 S N -0.768 114.815 115.700 -0.196 0.000 2.383 297 S HA -0.236 4.281 4.470 0.078 0.000 0.227 297 S C 1.873 176.390 174.600 -0.138 0.000 1.026 297 S CA 1.212 59.327 58.200 -0.142 0.000 0.981 297 S CB -0.172 62.965 63.200 -0.104 0.000 0.818 297 S HN 0.446 nan 8.310 nan 0.000 0.472 298 Q N 0.672 120.381 119.800 -0.152 0.000 2.050 298 Q HA -0.133 4.254 4.340 0.078 0.000 0.202 298 Q C 2.207 178.102 176.000 -0.175 0.000 0.980 298 Q CA 1.221 56.951 55.803 -0.122 0.000 0.840 298 Q CB -0.282 28.415 28.738 -0.069 0.000 0.898 298 Q HN 0.402 nan 8.270 nan 0.000 0.424 299 L N 0.904 121.941 121.223 -0.309 0.000 2.012 299 L HA -0.153 4.234 4.340 0.078 0.000 0.210 299 L C 2.312 179.064 176.870 -0.197 0.000 1.073 299 L CA 2.363 56.960 54.840 -0.404 0.000 0.748 299 L CB -0.965 40.631 42.059 -0.771 0.000 0.891 299 L HN 0.320 nan 8.230 nan 0.000 0.431 300 A N -0.684 122.101 122.820 -0.058 0.000 1.933 300 A HA -0.219 4.148 4.320 0.078 0.000 0.218 300 A C 2.059 179.654 177.584 0.019 0.000 1.175 300 A CA 1.825 53.914 52.037 0.086 0.000 0.628 300 A CB -0.764 18.223 19.000 -0.022 0.000 0.814 300 A HN 0.609 nan 8.150 nan 0.000 0.444 301 N N -0.045 118.629 118.700 -0.043 0.000 2.120 301 N HA -0.162 4.625 4.740 0.078 0.000 0.188 301 N C 1.871 177.362 175.510 -0.032 0.000 1.024 301 N CA 1.586 54.614 53.050 -0.036 0.000 0.852 301 N CB -0.498 37.961 38.487 -0.046 0.000 1.003 301 N HN 0.676 nan 8.380 nan 0.000 0.424 302 Q N -0.531 119.215 119.800 -0.090 0.000 2.084 302 Q HA -0.117 4.270 4.340 0.078 0.000 0.202 302 Q C 1.715 177.641 176.000 -0.124 0.000 0.978 302 Q CA 1.278 57.002 55.803 -0.132 0.000 0.844 302 Q CB -0.216 28.366 28.738 -0.259 0.000 0.898 302 Q HN 0.496 nan 8.270 nan 0.000 0.426 303 Y N 0.007 120.154 120.300 -0.256 0.000 2.145 303 Y HA -0.268 4.329 4.550 0.077 0.000 0.286 303 Y C 2.453 178.334 175.900 -0.032 0.000 1.145 303 Y CA 1.107 59.026 58.100 -0.301 0.000 1.148 303 Y CB -0.245 37.993 38.460 -0.371 0.000 0.981 303 Y HN 0.165 nan 8.280 nan 0.000 0.507 304 A N -1.169 121.725 122.820 0.123 0.000 1.930 304 A HA -0.202 4.165 4.320 0.078 0.000 0.217 304 A C 2.366 179.989 177.584 0.065 0.000 1.175 304 A CA 1.710 53.791 52.037 0.073 0.000 0.627 304 A CB -1.085 17.930 19.000 0.024 0.000 0.815 304 A HN 0.409 nan 8.150 nan 0.000 0.443 305 S N -1.518 114.216 115.700 0.058 0.000 2.400 305 S HA -0.193 4.324 4.470 0.078 0.000 0.232 305 S C 1.917 176.543 174.600 0.043 0.000 1.025 305 S CA 1.677 59.901 58.200 0.040 0.000 0.993 305 S CB -0.737 62.480 63.200 0.028 0.000 0.808 305 S HN 0.705 nan 8.310 nan 0.000 0.478 306 c N -0.094 118.555 118.600 0.081 0.000 2.525 306 c HA 0.442 5.059 4.570 0.078 0.000 0.291 306 c C 2.365 176.464 174.090 0.015 0.000 1.351 306 c CA -0.052 56.277 56.329 0.000 0.000 1.771 306 c CB -1.348 41.062 42.510 -0.167 0.000 2.177 306 c HN 0.657 nan 8.230 nan 0.000 0.510 307 L N 1.630 122.916 121.223 0.105 0.000 2.209 307 L HA 0.028 4.414 4.340 0.078 0.000 0.207 307 L C 1.376 178.282 176.870 0.059 0.000 1.094 307 L CA 0.649 55.549 54.840 0.099 0.000 0.790 307 L CB -0.471 41.684 42.059 0.159 0.000 0.932 307 L HN 0.386 nan 8.230 nan 0.000 0.447 308 K N 1.440 121.868 120.400 0.046 0.000 2.395 308 K HA 0.346 4.713 4.320 0.078 0.000 0.283 308 K C -0.044 176.567 176.600 0.019 0.000 1.068 308 K CA 0.718 57.021 56.287 0.027 0.000 1.039 308 K CB 0.087 32.598 32.500 0.019 0.000 0.924 308 K HN 0.147 nan 8.250 nan 0.000 0.468 309 G N 0.000 108.811 108.800 0.018 0.000 5.446 309 G HA2 0.000 4.007 3.960 0.078 0.000 0.244 309 G HA3 0.000 4.007 3.960 0.078 0.000 0.244 309 G CA 0.000 45.108 45.100 0.013 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925