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 1jc0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFISTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNCHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTCSALSKD PNEKRDHMVL LEFVTAAG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 S N 0.598 116.258 115.700 -0.067 0.000 2.560 2 S HA 0.430 4.900 4.470 0.000 0.000 0.283 2 S C -0.337 174.243 174.600 -0.034 0.000 1.141 2 S CA -1.000 57.164 58.200 -0.060 0.000 0.902 2 S CB 1.708 64.859 63.200 -0.081 0.000 1.104 2 S HN 0.859 nan 8.310 nan 0.000 0.454 3 K N 1.934 122.315 120.400 -0.032 0.000 2.160 3 K HA -0.096 4.224 4.320 0.000 0.000 0.206 3 K C 2.172 178.767 176.600 -0.009 0.000 1.047 3 K CA 1.725 57.997 56.287 -0.024 0.000 0.930 3 K CB -0.711 31.771 32.500 -0.031 0.000 0.720 3 K HN 0.817 nan 8.250 nan 0.000 0.450 4 G N 2.480 111.282 108.800 0.003 0.000 2.469 4 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 4 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 4 G C 1.275 176.289 174.900 0.189 0.000 1.150 4 G CA 1.264 46.403 45.100 0.065 0.000 0.763 4 G HN 0.596 nan 8.290 nan 0.000 0.561 5 E N 0.167 120.446 120.200 0.131 0.000 2.333 5 E HA -0.108 4.242 4.350 0.000 0.000 0.198 5 E C 1.810 178.562 176.600 0.253 0.000 1.007 5 E CA 0.884 57.406 56.400 0.202 0.000 0.845 5 E CB -0.201 29.520 29.700 0.035 0.000 0.766 5 E HN 0.257 nan 8.360 nan 0.000 0.507 6 E N 1.274 121.546 120.200 0.120 0.000 2.160 6 E HA -0.132 4.218 4.350 0.000 0.000 0.195 6 E C 2.128 178.745 176.600 0.028 0.000 0.991 6 E CA 0.783 57.218 56.400 0.058 0.000 0.810 6 E CB -0.215 29.483 29.700 -0.003 0.000 0.742 6 E HN 0.461 nan 8.360 nan 0.000 0.466 7 L N -0.726 120.478 121.223 -0.031 0.000 2.456 7 L HA -0.061 4.279 4.340 0.000 0.000 0.224 7 L C 0.930 177.621 176.870 -0.297 0.000 1.148 7 L CA 0.496 55.152 54.840 -0.306 0.000 0.825 7 L CB -0.208 41.437 42.059 -0.690 0.000 0.937 7 L HN 0.012 nan 8.230 nan 0.000 0.450 8 F N -1.666 118.324 119.950 0.067 0.000 2.855 8 F HA 0.113 4.640 4.527 0.000 0.000 0.317 8 F C 1.844 177.717 175.800 0.122 0.000 1.169 8 F CA -0.235 57.850 58.000 0.142 0.000 1.299 8 F CB -0.136 38.931 39.000 0.112 0.000 0.962 8 F HN -0.056 nan 8.300 nan 0.000 0.506 9 T N -2.902 111.777 114.554 0.208 0.000 3.067 9 T HA 0.296 4.646 4.350 0.000 0.000 0.261 9 T C 1.111 175.904 174.700 0.155 0.000 1.110 9 T CA 0.584 62.780 62.100 0.159 0.000 1.113 9 T CB 0.094 69.019 68.868 0.096 0.000 0.917 9 T HN 0.250 nan 8.240 nan 0.000 0.499 10 G N 0.493 109.387 108.800 0.157 0.000 3.175 10 G HA2 0.577 4.537 3.960 0.000 0.000 0.255 10 G HA3 0.577 4.537 3.960 0.000 0.000 0.255 10 G C -1.046 173.958 174.900 0.175 0.000 1.352 10 G CA -0.782 44.403 45.100 0.140 0.000 1.037 10 G HN 0.194 nan 8.290 nan 0.000 0.556 11 V N -0.175 119.815 119.914 0.127 0.000 2.637 11 V HA 0.354 4.474 4.120 0.000 0.000 0.296 11 V C -0.040 176.122 176.094 0.114 0.000 1.046 11 V CA -0.098 62.266 62.300 0.106 0.000 1.066 11 V CB 1.203 33.055 31.823 0.048 0.000 0.968 11 V HN 0.386 nan 8.190 nan 0.000 0.483 12 V N 7.066 127.056 119.914 0.126 0.000 2.531 12 V HA 0.378 4.498 4.120 0.000 0.000 0.301 12 V C -2.379 173.745 176.094 0.049 0.000 1.034 12 V CA -1.989 60.409 62.300 0.163 0.000 0.865 12 V CB 2.027 34.086 31.823 0.393 0.000 0.995 12 V HN 0.749 nan 8.190 nan 0.000 0.424 13 P HA 0.322 nan 4.420 nan 0.000 0.268 13 P C -0.760 176.531 177.300 -0.015 0.000 1.204 13 P CA 0.276 63.371 63.100 -0.008 0.000 0.768 13 P CB 0.725 32.428 31.700 0.006 0.000 0.842 14 I N 3.185 123.714 120.570 -0.070 0.000 2.608 14 I HA 0.420 4.590 4.170 0.000 0.000 0.295 14 I C -0.186 175.895 176.117 -0.061 0.000 1.049 14 I CA -0.925 60.339 61.300 -0.060 0.000 1.063 14 I CB 1.916 39.848 38.000 -0.114 0.000 1.248 14 I HN 0.074 nan 8.210 nan 0.000 0.424 15 L N 6.049 127.255 121.223 -0.027 0.000 2.410 15 L HA 0.655 4.995 4.340 0.000 0.000 0.270 15 L C -1.062 175.831 176.870 0.039 0.000 0.983 15 L CA -0.886 53.947 54.840 -0.011 0.000 0.822 15 L CB 2.361 44.414 42.059 -0.009 0.000 1.285 15 L HN 0.228 nan 8.230 nan 0.000 0.409 16 V N 1.983 121.948 119.914 0.084 0.000 2.604 16 V HA 0.552 4.672 4.120 0.000 0.000 0.305 16 V C -0.677 175.514 176.094 0.161 0.000 1.043 16 V CA -0.636 61.767 62.300 0.172 0.000 0.888 16 V CB 2.174 34.217 31.823 0.366 0.000 0.995 16 V HN 0.588 nan 8.190 nan 0.000 0.429 17 E N 3.618 123.889 120.200 0.118 0.000 2.241 17 E HA 0.615 4.965 4.350 0.000 0.000 0.263 17 E C -1.445 175.189 176.600 0.057 0.000 0.882 17 E CA -0.544 55.906 56.400 0.085 0.000 0.769 17 E CB 2.258 31.986 29.700 0.047 0.000 1.185 17 E HN 0.567 nan 8.360 nan 0.000 0.415 18 L N 2.194 123.442 121.223 0.042 0.000 2.410 18 L HA 0.654 4.994 4.340 0.000 0.000 0.270 18 L C -1.391 175.410 176.870 -0.115 0.000 0.983 18 L CA -0.344 54.478 54.840 -0.030 0.000 0.822 18 L CB 1.966 44.013 42.059 -0.020 0.000 1.285 18 L HN 0.115 nan 8.230 nan 0.000 0.409 19 D N 3.760 124.051 120.400 -0.181 0.000 2.471 19 D HA 0.737 5.377 4.640 0.000 0.000 0.245 19 D C -0.322 175.728 176.300 -0.417 0.000 1.116 19 D CA 0.128 53.971 54.000 -0.260 0.000 0.853 19 D CB 1.950 42.661 40.800 -0.148 0.000 1.123 19 D HN 0.901 nan 8.370 nan 0.000 0.540 20 G N 0.791 109.104 108.800 -0.812 0.000 2.533 20 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 20 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 20 G C -1.466 172.921 174.900 -0.854 0.000 1.263 20 G CA -0.594 43.870 45.100 -1.060 0.000 0.964 20 G HN 0.271 nan 8.290 nan 0.000 0.479 21 D N 0.513 120.753 120.400 -0.266 0.000 2.375 21 D HA 0.317 4.957 4.640 0.000 0.000 0.241 21 D C -1.166 175.279 176.300 0.241 0.000 1.361 21 D CA -0.236 53.831 54.000 0.112 0.000 0.995 21 D CB 1.682 42.502 40.800 0.034 0.000 1.312 21 D HN 0.179 nan 8.370 nan 0.000 0.576 22 V N 4.083 124.245 119.914 0.413 0.000 2.427 22 V HA 0.287 4.407 4.120 0.000 0.000 0.286 22 V C 0.705 176.888 176.094 0.147 0.000 1.034 22 V CA -0.659 61.772 62.300 0.218 0.000 0.893 22 V CB 1.263 33.096 31.823 0.017 0.000 0.982 22 V HN 0.664 nan 8.190 nan 0.000 0.452 23 N N 3.821 122.637 118.700 0.193 0.000 2.686 23 N HA -0.239 4.501 4.740 0.000 0.000 0.249 23 N C 1.142 176.775 175.510 0.204 0.000 1.082 23 N CA 1.744 54.883 53.050 0.148 0.000 0.725 23 N CB -0.964 37.546 38.487 0.038 0.000 1.009 23 N HN 1.402 nan 8.380 nan 0.000 0.545 24 G N -2.216 106.711 108.800 0.211 0.000 2.176 24 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 24 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 24 G C -0.136 174.910 174.900 0.245 0.000 0.979 24 G CA 0.356 45.575 45.100 0.197 0.000 0.641 24 G HN 0.719 nan 8.290 nan 0.000 0.530 25 H N 1.624 120.734 119.070 0.066 0.000 2.819 25 H HA 0.516 5.072 4.556 0.000 0.000 0.303 25 H C 0.779 176.231 175.328 0.206 0.000 1.058 25 H CA 0.500 56.587 56.048 0.064 0.000 1.471 25 H CB 0.826 30.562 29.762 -0.044 0.000 1.480 25 H HN 0.600 nan 8.280 nan 0.000 0.517 26 K N 4.283 124.815 120.400 0.220 0.000 2.183 26 K HA 0.473 4.793 4.320 0.000 0.000 0.274 26 K C -0.866 175.932 176.600 0.330 0.000 1.009 26 K CA -0.535 55.885 56.287 0.222 0.000 0.888 26 K CB 0.420 32.962 32.500 0.070 0.000 1.078 26 K HN 0.549 nan 8.250 nan 0.000 0.459 27 F N -1.486 118.440 119.950 -0.041 0.000 2.619 27 F HA 0.769 5.296 4.527 0.000 0.000 0.308 27 F C -0.349 175.431 175.800 -0.033 0.000 1.097 27 F CA -1.699 56.272 58.000 -0.048 0.000 0.953 27 F CB 1.199 40.144 39.000 -0.092 0.000 1.287 27 F HN 0.242 nan 8.300 nan 0.000 0.446 28 S N 1.211 116.973 115.700 0.104 0.000 2.513 28 S HA 0.846 5.316 4.470 0.000 0.000 0.299 28 S C -1.164 173.509 174.600 0.121 0.000 1.087 28 S CA -0.788 57.432 58.200 0.032 0.000 1.012 28 S CB 2.100 65.317 63.200 0.029 0.000 1.044 28 S HN 0.618 nan 8.310 nan 0.000 0.485 29 V N 2.029 122.015 119.914 0.121 0.000 2.709 29 V HA 0.610 4.730 4.120 0.000 0.000 0.308 29 V C -0.404 175.839 176.094 0.249 0.000 1.062 29 V CA -0.478 61.972 62.300 0.250 0.000 0.901 29 V CB 2.233 34.246 31.823 0.316 0.000 1.003 29 V HN 0.883 nan 8.190 nan 0.000 0.425 30 S N 2.109 117.985 115.700 0.293 0.000 2.482 30 S HA 0.867 5.337 4.470 0.000 0.000 0.303 30 S C 0.090 174.860 174.600 0.284 0.000 1.091 30 S CA -0.387 57.952 58.200 0.232 0.000 1.057 30 S CB 1.848 65.126 63.200 0.130 0.000 1.031 30 S HN 1.102 nan 8.310 nan 0.000 0.485 31 G N 1.352 110.270 108.800 0.196 0.000 2.574 31 G HA2 0.775 4.735 3.960 0.000 0.000 0.299 31 G HA3 0.775 4.735 3.960 0.000 0.000 0.299 31 G C -1.704 173.083 174.900 -0.188 0.000 1.298 31 G CA -0.852 44.156 45.100 -0.154 0.000 0.952 31 G HN 0.682 nan 8.290 nan 0.000 0.477 32 E N -0.528 119.472 120.200 -0.334 0.000 2.400 32 E HA 0.704 5.054 4.350 0.000 0.000 0.285 32 E C -0.189 176.251 176.600 -0.266 0.000 1.005 32 E CA -0.676 55.595 56.400 -0.215 0.000 0.816 32 E CB 1.593 31.203 29.700 -0.151 0.000 1.220 32 E HN 1.424 nan 8.360 nan 0.000 0.426 33 G N 1.132 109.809 108.800 -0.205 0.000 2.452 33 G HA2 0.408 4.368 3.960 0.000 0.000 0.224 33 G HA3 0.408 4.368 3.960 0.000 0.000 0.224 33 G C -1.662 173.126 174.900 -0.187 0.000 1.208 33 G CA -0.129 44.845 45.100 -0.209 0.000 0.946 33 G HN 0.881 nan 8.290 nan 0.000 0.481 34 E N -1.141 118.925 120.200 -0.224 0.000 2.433 34 E HA 0.643 4.993 4.350 0.000 0.000 0.278 34 E C -0.560 175.789 176.600 -0.418 0.000 0.976 34 E CA -0.796 55.457 56.400 -0.245 0.000 0.793 34 E CB 1.855 31.470 29.700 -0.142 0.000 1.311 34 E HN 1.257 nan 8.360 nan 0.000 0.460 35 G N 0.246 108.716 108.800 -0.549 0.000 2.482 35 G HA2 0.455 4.415 3.960 0.000 0.000 0.317 35 G HA3 0.455 4.415 3.960 0.000 0.000 0.317 35 G C -1.298 173.511 174.900 -0.152 0.000 1.241 35 G CA -0.441 44.116 45.100 -0.904 0.000 0.967 35 G HN 0.417 nan 8.290 nan 0.000 0.482 36 D N 1.450 121.874 120.400 0.041 0.000 2.513 36 D HA 0.385 5.025 4.640 0.000 0.000 0.295 36 D C 1.451 177.944 176.300 0.322 0.000 1.202 36 D CA -0.073 54.067 54.000 0.234 0.000 0.849 36 D CB 1.061 41.984 40.800 0.206 0.000 1.116 36 D HN 0.385 nan 8.370 nan 0.000 0.502 37 A N 0.848 123.936 122.820 0.447 0.000 2.042 37 A HA -0.243 4.077 4.320 0.000 0.000 0.222 37 A C 2.227 179.918 177.584 0.179 0.000 1.167 37 A CA 2.448 54.672 52.037 0.312 0.000 0.649 37 A CB -0.716 18.457 19.000 0.288 0.000 0.809 37 A HN 0.526 nan 8.150 nan 0.000 0.457 38 T N -3.168 111.499 114.554 0.188 0.000 2.635 38 T HA -0.268 4.082 4.350 0.000 0.000 0.267 38 T C 1.663 176.262 174.700 -0.169 0.000 1.040 38 T CA 1.905 64.030 62.100 0.042 0.000 1.156 38 T CB -0.590 68.284 68.868 0.011 0.000 0.863 38 T HN 0.520 nan 8.240 nan 0.000 0.430 39 Y N 1.344 121.716 120.300 0.121 0.000 2.478 39 Y HA 0.441 4.991 4.550 0.000 0.000 0.261 39 Y C 2.168 178.161 175.900 0.155 0.000 1.127 39 Y CA 0.031 58.205 58.100 0.124 0.000 1.288 39 Y CB 0.187 38.725 38.460 0.130 0.000 1.084 39 Y HN 0.541 nan 8.280 nan 0.000 0.530 40 G N 0.709 109.643 108.800 0.224 0.000 2.141 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 40 G C 0.209 175.194 174.900 0.142 0.000 0.982 40 G CA -0.005 45.197 45.100 0.170 0.000 0.662 40 G HN 0.290 nan 8.290 nan 0.000 0.527 41 K N -0.062 120.429 120.400 0.151 0.000 2.143 41 K HA 0.760 5.080 4.320 0.000 0.000 0.272 41 K C -0.113 176.371 176.600 -0.193 0.000 1.001 41 K CA -0.598 55.644 56.287 -0.076 0.000 0.915 41 K CB 0.532 33.104 32.500 0.120 0.000 1.047 41 K HN 0.177 nan 8.250 nan 0.000 0.458 42 L N 2.471 123.467 121.223 -0.380 0.000 2.386 42 L HA 0.447 4.787 4.340 0.000 0.000 0.271 42 L C -0.711 175.960 176.870 -0.330 0.000 0.993 42 L CA -0.750 53.878 54.840 -0.353 0.000 0.819 42 L CB 2.350 44.238 42.059 -0.286 0.000 1.294 42 L HN 0.730 nan 8.230 nan 0.000 0.414 43 T N 1.192 115.586 114.554 -0.267 0.000 2.965 43 T HA 0.718 5.068 4.350 0.000 0.000 0.306 43 T C -0.790 173.772 174.700 -0.230 0.000 0.991 43 T CA -0.569 61.404 62.100 -0.211 0.000 1.001 43 T CB 0.763 69.541 68.868 -0.150 0.000 0.984 43 T HN 0.337 nan 8.240 nan 0.000 0.446 44 L N 2.087 123.168 121.223 -0.238 0.000 2.388 44 L HA 0.690 5.030 4.340 0.000 0.000 0.264 44 L C -0.559 176.041 176.870 -0.451 0.000 0.998 44 L CA -1.074 53.542 54.840 -0.373 0.000 0.817 44 L CB 2.863 44.697 42.059 -0.375 0.000 1.338 44 L HN 0.619 nan 8.230 nan 0.000 0.414 45 K N 1.942 121.966 120.400 -0.626 0.000 2.397 45 K HA 0.672 4.992 4.320 0.000 0.000 0.253 45 K C -1.824 174.310 176.600 -0.777 0.000 0.932 45 K CA -0.348 55.616 56.287 -0.538 0.000 0.795 45 K CB 1.489 33.817 32.500 -0.287 0.000 1.159 45 K HN 0.284 nan 8.250 nan 0.000 0.424 46 F N 4.603 124.497 119.950 -0.094 0.000 2.565 46 F HA 0.538 5.065 4.527 0.000 0.000 0.313 46 F C -0.442 175.344 175.800 -0.023 0.000 1.091 46 F CA -1.102 56.869 58.000 -0.049 0.000 0.915 46 F CB 1.443 40.382 39.000 -0.101 0.000 1.208 46 F HN 0.273 nan 8.300 nan 0.000 0.453 47 I N -1.078 119.698 120.570 0.344 0.000 3.095 47 I HA 0.564 4.734 4.170 0.000 0.000 0.310 47 I C -0.370 176.049 176.117 0.504 0.000 1.196 47 I CA -1.725 59.815 61.300 0.399 0.000 0.985 47 I CB 1.535 39.675 38.000 0.233 0.000 1.250 47 I HN 0.403 nan 8.210 nan 0.000 0.446 48 S N 0.048 116.043 115.700 0.492 0.000 2.399 48 S HA 0.364 4.834 4.470 0.000 0.000 0.301 48 S C 0.708 175.427 174.600 0.198 0.000 1.093 48 S CA 0.215 58.602 58.200 0.313 0.000 1.077 48 S CB 0.027 63.357 63.200 0.216 0.000 0.980 48 S HN 1.015 nan 8.310 nan 0.000 0.494 49 T N 0.120 114.773 114.554 0.165 0.000 3.509 49 T HA 0.138 4.488 4.350 0.000 0.000 0.250 49 T C 0.996 175.750 174.700 0.090 0.000 1.076 49 T CA 0.447 62.614 62.100 0.111 0.000 0.966 49 T CB -0.971 67.955 68.868 0.097 0.000 1.046 49 T HN 0.926 nan 8.240 nan 0.000 0.591 50 T N -3.970 110.644 114.554 0.100 0.000 3.326 50 T HA 0.557 4.907 4.350 0.000 0.000 0.302 50 T C 0.976 175.714 174.700 0.064 0.000 0.908 50 T CA 0.312 62.461 62.100 0.081 0.000 0.933 50 T CB 0.062 68.991 68.868 0.102 0.000 1.194 50 T HN 1.275 nan 8.240 nan 0.000 0.585 51 G N 2.072 110.913 108.800 0.068 0.000 2.582 51 G HA2 -0.027 3.933 3.960 0.000 0.000 0.222 51 G HA3 -0.027 3.933 3.960 0.000 0.000 0.222 51 G C -0.637 174.280 174.900 0.028 0.000 1.311 51 G CA -0.488 44.639 45.100 0.045 0.000 0.915 51 G HN 0.675 nan 8.290 nan 0.000 0.528 52 K N 0.054 120.453 120.400 -0.001 0.000 2.419 52 K HA 0.400 4.720 4.320 0.000 0.000 0.282 52 K C 0.726 177.265 176.600 -0.102 0.000 1.056 52 K CA -0.338 55.922 56.287 -0.045 0.000 1.035 52 K CB 0.068 32.537 32.500 -0.051 0.000 0.921 52 K HN 0.612 nan 8.250 nan 0.000 0.472 53 L N 7.563 128.668 121.223 -0.198 0.000 2.543 53 L HA 0.005 4.345 4.340 0.000 0.000 0.285 53 L C -1.447 175.260 176.870 -0.271 0.000 1.236 53 L CA -0.533 54.088 54.840 -0.365 0.000 0.871 53 L CB 0.461 42.107 42.059 -0.689 0.000 1.121 53 L HN 0.768 nan 8.230 nan 0.000 0.501 54 P HA 0.008 nan 4.420 nan 0.000 0.226 54 P C -0.305 176.691 177.300 -0.506 0.000 1.161 54 P CA 0.560 63.443 63.100 -0.363 0.000 0.804 54 P CB 0.181 31.624 31.700 -0.428 0.000 0.829 55 V N -4.901 114.678 119.914 -0.559 0.000 2.919 55 V HA 0.656 4.776 4.120 0.000 0.000 0.316 55 V C -2.939 173.028 176.094 -0.211 0.000 1.077 55 V CA -3.385 58.618 62.300 -0.493 0.000 0.977 55 V CB 1.116 32.644 31.823 -0.492 0.000 1.039 55 V HN -0.293 nan 8.190 nan 0.000 0.441 56 P HA 0.145 nan 4.420 nan 0.000 0.268 56 P C -0.031 177.299 177.300 0.049 0.000 1.205 56 P CA 0.214 63.354 63.100 0.067 0.000 0.771 56 P CB 0.390 32.146 31.700 0.095 0.000 0.858 57 W N 4.151 125.534 121.300 0.139 0.000 2.321 57 W HA -0.145 4.515 4.660 0.000 0.000 0.306 57 W C -0.534 176.124 176.519 0.232 0.000 1.217 57 W CA 1.416 58.870 57.345 0.182 0.000 1.257 57 W CB -2.209 27.412 29.460 0.269 0.000 1.145 57 W HN 0.503 nan 8.180 nan 0.000 0.509 58 P HA -0.093 nan 4.420 nan 0.000 0.239 58 P C 1.262 178.928 177.300 0.611 0.000 1.184 58 P CA 1.913 65.365 63.100 0.587 0.000 0.760 58 P CB -0.585 31.501 31.700 0.643 0.000 0.884 59 T N -3.936 110.843 114.554 0.375 0.000 3.043 59 T HA 0.072 4.422 4.350 0.000 0.000 0.263 59 T C 1.625 176.668 174.700 0.572 0.000 1.094 59 T CA 0.446 62.780 62.100 0.389 0.000 1.127 59 T CB -0.838 68.081 68.868 0.086 0.000 0.905 59 T HN 0.057 nan 8.240 nan 0.000 0.490 60 L N 0.571 122.055 121.223 0.434 0.000 2.446 60 L HA 0.182 4.522 4.340 0.000 0.000 0.219 60 L C 2.641 179.665 176.870 0.256 0.000 1.116 60 L CA 0.048 55.091 54.840 0.338 0.000 0.844 60 L CB -0.416 41.796 42.059 0.255 0.000 0.970 60 L HN 0.144 nan 8.230 nan 0.000 0.457 61 V N 0.919 121.000 119.914 0.279 0.000 2.252 61 V HA -0.364 3.756 4.120 0.000 0.000 0.249 61 V C 2.804 178.960 176.094 0.103 0.000 1.056 61 V CA 2.837 65.186 62.300 0.082 0.000 1.022 61 V CB -0.927 30.811 31.823 -0.142 0.000 0.641 61 V HN 0.671 nan 8.190 nan 0.000 0.445 62 T N -2.570 112.147 114.554 0.273 0.000 2.720 62 T HA -0.238 4.112 4.350 0.000 0.000 0.268 62 T C 1.749 176.605 174.700 0.260 0.000 1.037 62 T CA 2.138 64.415 62.100 0.294 0.000 1.144 62 T CB -0.908 68.277 68.868 0.528 0.000 0.864 62 T HN 0.521 nan 8.240 nan 0.000 0.444 63 T N 2.280 116.996 114.554 0.270 0.000 2.777 63 T HA 0.187 4.537 4.350 0.000 0.000 0.266 63 T C 1.127 175.900 174.700 0.121 0.000 1.040 63 T CA 0.560 62.782 62.100 0.203 0.000 1.141 63 T CB -0.497 68.487 68.868 0.195 0.000 0.868 63 T HN 0.295 nan 8.240 nan 0.000 0.444 69 Q N 0.439 120.172 119.800 -0.111 0.000 2.368 69 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 69 Q C 2.141 177.657 176.000 -0.807 0.000 0.982 69 Q CA 2.110 57.563 55.803 -0.583 0.000 0.884 69 Q CB -0.066 28.127 28.738 -0.909 0.000 0.933 69 Q HN 1.149 nan 8.270 nan 0.000 0.460 70 C N -1.560 117.486 119.300 -0.423 0.000 2.449 70 C HA -0.010 4.450 4.460 0.000 0.000 0.283 70 C C 1.723 176.274 174.990 -0.732 0.000 1.453 70 C CA -0.284 58.468 59.018 -0.443 0.000 1.779 70 C CB -1.362 26.220 27.740 -0.264 0.000 1.779 70 C HN 0.247 nan 8.230 nan 0.000 0.546 71 F N 2.542 122.397 119.950 -0.160 0.000 2.797 71 F HA 0.172 4.699 4.527 0.000 0.000 0.302 71 F C 1.711 177.456 175.800 -0.092 0.000 1.130 71 F CA 0.050 58.007 58.000 -0.072 0.000 1.387 71 F CB -0.503 38.501 39.000 0.008 0.000 1.107 71 F HN 0.096 nan 8.300 nan 0.000 0.577 72 S N 0.871 116.531 115.700 -0.067 0.000 2.569 72 S HA 0.058 4.528 4.470 0.000 0.000 0.274 72 S C 0.303 174.900 174.600 -0.004 0.000 1.353 72 S CA -0.678 57.479 58.200 -0.071 0.000 1.023 72 S CB 0.526 63.613 63.200 -0.188 0.000 0.876 72 S HN 0.383 nan 8.310 nan 0.000 0.540 73 R N 0.633 121.108 120.500 -0.042 0.000 2.229 73 R HA 0.332 4.672 4.340 0.000 0.000 0.332 73 R C -1.921 174.316 176.300 -0.105 0.000 0.989 73 R CA -0.307 55.783 56.100 -0.017 0.000 0.842 73 R CB 0.113 30.415 30.300 0.003 0.000 1.119 73 R HN 0.642 nan 8.270 nan 0.000 0.456 74 Y N 6.202 126.464 120.300 -0.064 0.000 2.353 74 Y HA 0.342 4.892 4.550 0.000 0.000 0.340 74 Y C -1.721 174.109 175.900 -0.116 0.000 0.972 74 Y CA -2.381 55.663 58.100 -0.092 0.000 1.157 74 Y CB 1.441 39.854 38.460 -0.079 0.000 1.157 74 Y HN 0.638 nan 8.280 nan 0.000 0.495 75 P HA -0.000 nan 4.420 nan 0.000 0.267 75 P C -0.084 177.163 177.300 -0.089 0.000 1.200 75 P CA 0.140 63.191 63.100 -0.081 0.000 0.772 75 P CB 1.139 32.759 31.700 -0.134 0.000 0.855 76 D N 0.114 120.522 120.400 0.014 0.000 2.172 76 D HA -0.232 4.408 4.640 0.000 0.000 0.196 76 D C 1.605 177.924 176.300 0.031 0.000 0.999 76 D CA 1.519 55.538 54.000 0.031 0.000 0.856 76 D CB -0.426 40.402 40.800 0.046 0.000 0.934 76 D HN 0.627 nan 8.370 nan 0.000 0.453 77 H N 0.151 119.240 119.070 0.032 0.000 2.556 77 H HA 0.065 4.621 4.556 0.000 0.000 0.268 77 H C 1.523 176.899 175.328 0.081 0.000 0.996 77 H CA 0.691 56.764 56.048 0.041 0.000 1.157 77 H CB -0.402 29.380 29.762 0.032 0.000 1.355 77 H HN 0.331 nan 8.280 nan 0.000 0.597 78 M N 0.018 119.367 119.600 -0.418 0.000 2.486 78 M HA 0.169 4.649 4.480 0.000 0.000 0.264 78 M C 1.700 178.001 176.300 0.003 0.000 1.125 78 M CA 0.291 55.495 55.300 -0.159 0.000 1.144 78 M CB 0.191 32.689 32.600 -0.169 0.000 1.353 78 M HN -0.222 nan 8.290 nan 0.000 0.466 79 K N 0.982 121.340 120.400 -0.070 0.000 2.148 79 K HA -0.188 4.133 4.320 0.000 0.000 0.213 79 K C 1.938 178.393 176.600 -0.242 0.000 1.050 79 K CA 1.590 57.795 56.287 -0.136 0.000 0.932 79 K CB -0.974 31.472 32.500 -0.090 0.000 0.717 79 K HN 0.361 nan 8.250 nan 0.000 0.462 80 R N 0.774 121.081 120.500 -0.321 0.000 2.285 80 R HA -0.042 4.298 4.340 0.000 0.000 0.213 80 R C 1.106 176.996 176.300 -0.683 0.000 1.068 80 R CA 0.831 56.621 56.100 -0.517 0.000 1.004 80 R CB -0.327 29.521 30.300 -0.754 0.000 0.873 80 R HN 0.522 nan 8.270 nan 0.000 0.467 81 H N -1.897 117.026 119.070 -0.246 0.000 2.662 81 H HA 0.155 4.711 4.556 0.000 0.000 0.268 81 H C -0.455 174.623 175.328 -0.417 0.000 1.152 81 H CA -0.434 55.459 56.048 -0.259 0.000 1.072 81 H CB 0.805 30.375 29.762 -0.320 0.000 1.660 81 H HN -0.042 nan 8.280 nan 0.000 0.584 82 D N 1.176 121.227 120.400 -0.581 0.000 2.524 82 D HA -0.030 4.610 4.640 0.000 0.000 0.222 82 D C 1.028 177.114 176.300 -0.357 0.000 1.142 82 D CA -0.576 52.925 54.000 -0.832 0.000 0.973 82 D CB -0.329 39.799 40.800 -1.119 0.000 1.025 82 D HN 0.088 nan 8.370 nan 0.000 0.519 83 F N 3.437 123.145 119.950 -0.404 0.000 2.069 83 F HA -0.231 4.296 4.527 0.000 0.000 0.298 83 F C 1.325 176.927 175.800 -0.331 0.000 1.113 83 F CA 1.643 59.403 58.000 -0.400 0.000 1.214 83 F CB -0.361 38.300 39.000 -0.563 0.000 0.978 83 F HN 0.238 nan 8.300 nan 0.000 0.474 84 F N 0.960 120.864 119.950 -0.076 0.000 2.063 84 F HA -0.269 4.258 4.527 0.000 0.000 0.298 84 F C 2.417 178.150 175.800 -0.112 0.000 1.109 84 F CA 1.966 59.902 58.000 -0.107 0.000 1.212 84 F CB -1.204 37.823 39.000 0.045 0.000 0.973 84 F HN -0.098 nan 8.300 nan 0.000 0.480 85 K N 0.417 120.801 120.400 -0.028 0.000 2.062 85 K HA -0.125 4.195 4.320 0.000 0.000 0.205 85 K C 2.417 179.016 176.600 -0.001 0.000 1.051 85 K CA 1.480 57.714 56.287 -0.088 0.000 0.941 85 K CB -0.564 31.765 32.500 -0.285 0.000 0.719 85 K HN 0.347 nan 8.250 nan 0.000 0.440 86 S N 1.349 116.958 115.700 -0.152 0.000 2.402 86 S HA -0.183 4.287 4.470 0.000 0.000 0.233 86 S C 2.144 176.634 174.600 -0.184 0.000 1.030 86 S CA 1.302 59.394 58.200 -0.179 0.000 1.003 86 S CB -0.231 62.816 63.200 -0.254 0.000 0.813 86 S HN 0.307 nan 8.310 nan 0.000 0.477 87 A N 1.054 123.710 122.820 -0.273 0.000 2.119 87 A HA 0.359 4.679 4.320 0.000 0.000 0.216 87 A C 1.152 178.750 177.584 0.023 0.000 1.152 87 A CA 0.383 52.299 52.037 -0.201 0.000 0.708 87 A CB -0.344 18.452 19.000 -0.339 0.000 0.805 87 A HN 0.532 nan 8.150 nan 0.000 0.460 88 M N -0.379 119.290 119.600 0.114 0.000 2.247 88 M HA 0.240 4.720 4.480 0.000 0.000 0.326 88 M C -1.824 174.531 176.300 0.092 0.000 1.134 88 M CA -2.336 53.092 55.300 0.213 0.000 1.136 88 M CB 0.048 32.926 32.600 0.463 0.000 1.454 88 M HN -0.059 nan 8.290 nan 0.000 0.467 89 P HA 0.066 nan 4.420 nan 0.000 0.261 89 P C 0.410 177.822 177.300 0.186 0.000 1.268 89 P CA 0.554 63.762 63.100 0.179 0.000 0.833 89 P CB -0.035 31.637 31.700 -0.047 0.000 1.231 90 E N 0.306 120.565 120.200 0.098 0.000 2.209 90 E HA 0.068 4.418 4.350 0.000 0.000 0.196 90 E C 1.206 177.848 176.600 0.070 0.000 0.993 90 E CA 0.686 57.130 56.400 0.073 0.000 0.819 90 E CB -0.677 29.052 29.700 0.049 0.000 0.745 90 E HN 0.219 nan 8.360 nan 0.000 0.477 91 G N 1.247 110.095 108.800 0.080 0.000 2.725 91 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 91 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 91 G C -0.657 174.280 174.900 0.061 0.000 1.357 91 G CA -0.226 44.870 45.100 -0.008 0.000 0.866 91 G HN 0.362 nan 8.290 nan 0.000 0.548 92 Y N -3.514 116.879 120.300 0.156 0.000 2.638 92 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 92 Y C -0.040 175.969 175.900 0.182 0.000 1.084 92 Y CA -1.544 56.686 58.100 0.217 0.000 1.068 92 Y CB 1.024 39.728 38.460 0.408 0.000 1.294 92 Y HN 0.705 nan 8.280 nan 0.000 0.480 93 V N 2.219 122.365 119.914 0.387 0.000 2.439 93 V HA 0.356 4.476 4.120 0.000 0.000 0.282 93 V C -0.550 175.756 176.094 0.354 0.000 1.039 93 V CA -0.507 61.953 62.300 0.266 0.000 0.913 93 V CB 1.201 33.127 31.823 0.172 0.000 0.983 93 V HN 0.820 nan 8.190 nan 0.000 0.460 94 Q N 4.064 124.043 119.800 0.298 0.000 2.327 94 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 94 Q C -1.025 175.092 176.000 0.195 0.000 1.022 94 Q CA -0.519 55.465 55.803 0.302 0.000 0.773 94 Q CB 1.556 30.536 28.738 0.403 0.000 1.251 94 Q HN 0.836 nan 8.270 nan 0.000 0.457 95 E N 3.540 123.837 120.200 0.160 0.000 2.238 95 E HA 0.606 4.956 4.350 0.000 0.000 0.267 95 E C -0.940 175.733 176.600 0.121 0.000 0.887 95 E CA -0.965 55.509 56.400 0.122 0.000 0.769 95 E CB 2.363 32.119 29.700 0.093 0.000 1.187 95 E HN 0.418 nan 8.360 nan 0.000 0.416 96 R N 0.682 121.243 120.500 0.101 0.000 2.808 96 R HA 0.539 4.880 4.340 0.000 0.000 0.272 96 R C -1.092 175.223 176.300 0.024 0.000 0.995 96 R CA -0.868 55.283 56.100 0.084 0.000 0.917 96 R CB 2.552 32.910 30.300 0.096 0.000 1.217 96 R HN 0.442 nan 8.270 nan 0.000 0.471 97 T N 2.730 117.277 114.554 -0.013 0.000 2.847 97 T HA 0.484 4.834 4.350 0.000 0.000 0.291 97 T C -0.222 174.270 174.700 -0.346 0.000 0.998 97 T CA -0.618 61.377 62.100 -0.175 0.000 0.967 97 T CB 0.645 69.393 68.868 -0.201 0.000 0.954 97 T HN 0.422 nan 8.240 nan 0.000 0.441 98 I N 0.407 120.689 120.570 -0.480 0.000 2.389 98 I HA 0.613 4.783 4.170 0.000 0.000 0.288 98 I C -0.936 174.710 176.117 -0.784 0.000 0.999 98 I CA -1.113 59.774 61.300 -0.689 0.000 1.129 98 I CB 0.901 38.308 38.000 -0.988 0.000 1.288 98 I HN 0.371 nan 8.210 nan 0.000 0.444 99 F N 5.703 125.429 119.950 -0.373 0.000 2.390 99 F HA 0.463 4.990 4.527 0.000 0.000 0.361 99 F C -0.284 175.305 175.800 -0.352 0.000 1.124 99 F CA -0.357 57.500 58.000 -0.238 0.000 1.149 99 F CB 0.323 39.280 39.000 -0.071 0.000 1.160 99 F HN 0.280 nan 8.300 nan 0.000 0.501 100 F N 3.455 123.412 119.950 0.012 0.000 2.404 100 F HA 0.257 4.784 4.527 0.000 0.000 0.358 100 F C 0.846 176.679 175.800 0.054 0.000 1.120 100 F CA -1.038 56.982 58.000 0.033 0.000 1.144 100 F CB 0.515 39.536 39.000 0.036 0.000 1.133 100 F HN 0.273 nan 8.300 nan 0.000 0.495 101 K N 4.419 124.934 120.400 0.193 0.000 2.513 101 K HA -0.146 4.174 4.320 0.000 0.000 0.275 101 K C 0.225 176.895 176.600 0.117 0.000 1.025 101 K CA 0.810 57.174 56.287 0.128 0.000 1.125 101 K CB 0.005 32.565 32.500 0.100 0.000 0.843 101 K HN 0.750 nan 8.250 nan 0.000 0.486 102 D N 2.047 122.493 120.400 0.077 0.000 2.701 102 D HA -0.243 4.397 4.640 0.000 0.000 0.235 102 D C 0.010 176.345 176.300 0.058 0.000 1.155 102 D CA 1.185 55.217 54.000 0.053 0.000 0.649 102 D CB -0.421 40.405 40.800 0.042 0.000 1.050 102 D HN 0.624 nan 8.370 nan 0.000 0.425 103 D N -2.121 118.318 120.400 0.065 0.000 2.865 103 D HA 0.421 5.061 4.640 0.000 0.000 0.343 103 D C 0.582 176.818 176.300 -0.106 0.000 1.372 103 D CA 0.194 54.218 54.000 0.039 0.000 0.862 103 D CB 0.499 41.388 40.800 0.149 0.000 1.425 103 D HN 0.028 nan 8.370 nan 0.000 0.501 104 G N -0.357 108.144 108.800 -0.499 0.000 2.785 104 G HA2 0.376 4.336 3.960 0.000 0.000 0.256 104 G HA3 0.376 4.336 3.960 0.000 0.000 0.256 104 G C -0.141 174.207 174.900 -0.919 0.000 1.248 104 G CA 0.184 44.341 45.100 -1.572 0.000 0.914 104 G HN 0.687 nan 8.290 nan 0.000 0.580 105 N N -2.857 115.357 118.700 -0.811 0.000 2.416 105 N HA 0.498 5.238 4.740 0.000 0.000 0.276 105 N C -1.815 173.824 175.510 0.215 0.000 1.261 105 N CA -0.911 52.042 53.050 -0.161 0.000 0.790 105 N CB 1.436 39.722 38.487 -0.333 0.000 1.554 105 N HN 0.345 nan 8.380 nan 0.000 0.481 106 Y N -0.109 120.285 120.300 0.156 0.000 2.409 106 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 106 Y C -0.126 175.749 175.900 -0.043 0.000 1.033 106 Y CA -1.029 57.159 58.100 0.147 0.000 1.094 106 Y CB 1.663 40.265 38.460 0.236 0.000 1.210 106 Y HN 0.333 nan 8.280 nan 0.000 0.456 107 K N 2.480 122.974 120.400 0.156 0.000 2.323 107 K HA 0.540 4.860 4.320 0.000 0.000 0.259 107 K C -0.592 176.043 176.600 0.059 0.000 0.947 107 K CA -0.501 55.817 56.287 0.052 0.000 0.819 107 K CB 2.101 34.610 32.500 0.015 0.000 1.109 107 K HN 0.796 nan 8.250 nan 0.000 0.429 108 T N -0.108 114.482 114.554 0.059 0.000 2.893 108 T HA 0.537 4.887 4.350 0.000 0.000 0.291 108 T C -0.392 174.343 174.700 0.059 0.000 1.028 108 T CA -1.015 61.117 62.100 0.055 0.000 0.995 108 T CB 2.287 71.205 68.868 0.084 0.000 1.051 108 T HN 0.533 nan 8.240 nan 0.000 0.470 109 R N 1.239 121.768 120.500 0.048 0.000 2.500 109 R HA 0.685 5.025 4.340 0.000 0.000 0.299 109 R C -1.456 174.879 176.300 0.060 0.000 1.038 109 R CA -0.513 55.623 56.100 0.059 0.000 0.903 109 R CB 1.272 31.600 30.300 0.046 0.000 1.177 109 R HN 1.007 nan 8.270 nan 0.000 0.455 110 A N 3.607 126.481 122.820 0.089 0.000 2.469 110 A HA 0.627 4.947 4.320 0.000 0.000 0.299 110 A C -1.299 176.337 177.584 0.087 0.000 1.098 110 A CA -0.754 51.333 52.037 0.083 0.000 0.737 110 A CB 1.806 20.870 19.000 0.106 0.000 1.312 110 A HN 0.744 nan 8.150 nan 0.000 0.414 111 E N 0.096 120.322 120.200 0.044 0.000 2.224 111 E HA 0.486 4.836 4.350 0.000 0.000 0.265 111 E C -1.202 175.358 176.600 -0.067 0.000 0.878 111 E CA -0.836 55.565 56.400 0.000 0.000 0.759 111 E CB 2.445 32.145 29.700 0.001 0.000 1.164 111 E HN 0.713 nan 8.360 nan 0.000 0.414 112 V N 1.261 121.046 119.914 -0.216 0.000 2.409 112 V HA 0.752 4.872 4.120 0.000 0.000 0.291 112 V C -0.731 175.162 176.094 -0.334 0.000 1.020 112 V CA -0.406 61.716 62.300 -0.296 0.000 0.848 112 V CB 0.836 32.436 31.823 -0.371 0.000 0.990 112 V HN 0.758 nan 8.190 nan 0.000 0.430 113 K N 3.848 124.121 120.400 -0.210 0.000 2.579 113 K HA 0.559 4.879 4.320 0.000 0.000 0.284 113 K C -1.620 174.872 176.600 -0.180 0.000 0.990 113 K CA -0.865 55.342 56.287 -0.132 0.000 0.880 113 K CB 1.630 34.112 32.500 -0.031 0.000 1.488 113 K HN 0.425 nan 8.250 nan 0.000 0.425 114 F N 1.477 121.406 119.950 -0.035 0.000 2.399 114 F HA 0.206 4.733 4.527 0.000 0.000 0.342 114 F C 0.206 175.991 175.800 -0.024 0.000 1.106 114 F CA 0.222 58.201 58.000 -0.036 0.000 1.196 114 F CB 1.216 40.177 39.000 -0.065 0.000 1.163 114 F HN 0.432 nan 8.300 nan 0.000 0.547 115 E N 2.533 122.813 120.200 0.134 0.000 2.489 115 E HA 0.406 4.756 4.350 0.000 0.000 0.232 115 E C 0.629 177.293 176.600 0.106 0.000 0.990 115 E CA -0.176 56.277 56.400 0.089 0.000 0.768 115 E CB 0.962 30.683 29.700 0.034 0.000 1.270 115 E HN 0.871 nan 8.360 nan 0.000 0.423 116 G N 3.854 112.719 108.800 0.109 0.000 2.565 116 G HA2 -0.419 3.541 3.960 0.000 0.000 0.295 116 G HA3 -0.419 3.541 3.960 0.000 0.000 0.295 116 G C 0.785 175.760 174.900 0.125 0.000 1.165 116 G CA 0.441 45.587 45.100 0.078 0.000 0.977 116 G HN 0.655 nan 8.290 nan 0.000 0.546 117 D N 1.239 121.699 120.400 0.101 0.000 2.355 117 D HA 0.159 4.799 4.640 0.000 0.000 0.218 117 D C 0.984 177.406 176.300 0.204 0.000 1.004 117 D CA 1.639 55.708 54.000 0.114 0.000 0.880 117 D CB -0.285 40.545 40.800 0.049 0.000 0.911 117 D HN 0.486 nan 8.370 nan 0.000 0.528 118 T N 1.358 116.028 114.554 0.192 0.000 2.888 118 T HA 0.331 4.681 4.350 0.000 0.000 0.284 118 T C -0.365 174.275 174.700 -0.101 0.000 1.017 118 T CA -0.869 61.285 62.100 0.090 0.000 1.022 118 T CB 2.265 71.147 68.868 0.023 0.000 1.013 118 T HN 0.019 nan 8.240 nan 0.000 0.465 119 L N 3.906 124.945 121.223 -0.306 0.000 2.265 119 L HA 0.541 4.881 4.340 0.000 0.000 0.288 119 L C -1.053 175.681 176.870 -0.226 0.000 1.058 119 L CA -0.343 54.118 54.840 -0.631 0.000 0.809 119 L CB 0.667 42.453 42.059 -0.456 0.000 1.179 119 L HN 0.411 nan 8.230 nan 0.000 0.429 120 V N 5.543 125.332 119.914 -0.209 0.000 2.384 120 V HA 0.328 4.448 4.120 0.000 0.000 0.287 120 V C -0.078 175.980 176.094 -0.060 0.000 1.020 120 V CA -0.787 61.463 62.300 -0.083 0.000 0.850 120 V CB 1.815 33.606 31.823 -0.053 0.000 0.987 120 V HN 0.769 nan 8.190 nan 0.000 0.436 121 N N 4.550 123.250 118.700 0.000 0.000 2.511 121 N HA 0.403 5.143 4.740 0.000 0.000 0.249 121 N C -0.609 174.925 175.510 0.040 0.000 0.971 121 N CA -0.395 52.671 53.050 0.027 0.000 0.938 121 N CB 0.832 39.370 38.487 0.086 0.000 1.131 121 N HN 0.584 nan 8.380 nan 0.000 0.505 122 R N 3.180 123.694 120.500 0.023 0.000 2.360 122 R HA 0.531 4.871 4.340 0.000 0.000 0.318 122 R C -0.888 175.428 176.300 0.026 0.000 0.950 122 R CA -0.630 55.484 56.100 0.024 0.000 0.837 122 R CB 0.625 30.932 30.300 0.012 0.000 1.165 122 R HN 0.539 nan 8.270 nan 0.000 0.458 123 I N -0.064 120.519 120.570 0.021 0.000 2.689 123 I HA 0.456 4.626 4.170 0.000 0.000 0.299 123 I C -0.477 175.624 176.117 -0.027 0.000 1.059 123 I CA -0.774 60.533 61.300 0.012 0.000 1.055 123 I CB 2.145 40.162 38.000 0.029 0.000 1.243 123 I HN 0.403 nan 8.210 nan 0.000 0.425 124 E N 4.186 124.370 120.200 -0.027 0.000 2.191 124 E HA 0.672 5.022 4.350 0.000 0.000 0.263 124 E C -1.714 174.844 176.600 -0.071 0.000 0.881 124 E CA -0.659 55.705 56.400 -0.060 0.000 0.757 124 E CB 2.042 31.720 29.700 -0.038 0.000 1.147 124 E HN 0.666 nan 8.360 nan 0.000 0.414 125 L N 2.697 123.832 121.223 -0.145 0.000 2.354 125 L HA 0.824 5.164 4.340 0.000 0.000 0.269 125 L C -1.254 175.522 176.870 -0.157 0.000 1.005 125 L CA -0.311 54.432 54.840 -0.162 0.000 0.819 125 L CB 1.365 43.266 42.059 -0.263 0.000 1.311 125 L HN 0.500 nan 8.230 nan 0.000 0.423 126 K N 2.859 123.215 120.400 -0.073 0.000 2.578 126 K HA 0.753 5.073 4.320 0.000 0.000 0.250 126 K C -0.668 176.010 176.600 0.130 0.000 0.955 126 K CA 0.004 56.297 56.287 0.011 0.000 0.825 126 K CB 1.573 34.089 32.500 0.027 0.000 1.151 126 K HN 0.914 nan 8.250 nan 0.000 0.432 127 G N 1.818 110.754 108.800 0.226 0.000 2.452 127 G HA2 0.831 4.791 3.960 0.000 0.000 0.324 127 G HA3 0.831 4.791 3.960 0.000 0.000 0.324 127 G C -0.238 174.918 174.900 0.426 0.000 1.214 127 G CA -0.436 45.011 45.100 0.578 0.000 0.947 127 G HN 1.338 nan 8.290 nan 0.000 0.478 128 I N -1.584 119.116 120.570 0.217 0.000 3.263 128 I HA 0.572 4.742 4.170 0.000 0.000 0.314 128 I C -0.946 174.977 176.117 -0.324 0.000 1.269 128 I CA -0.803 60.513 61.300 0.028 0.000 0.942 128 I CB 2.362 40.365 38.000 0.004 0.000 1.305 128 I HN 0.521 nan 8.210 nan 0.000 0.474 129 D N 0.548 120.841 120.400 -0.178 0.000 3.012 129 D HA -0.216 4.424 4.640 0.000 0.000 0.222 129 D C -0.549 175.565 176.300 -0.310 0.000 1.167 129 D CA 1.157 55.028 54.000 -0.215 0.000 0.854 129 D CB -1.895 38.787 40.800 -0.196 0.000 1.107 129 D HN 0.500 nan 8.370 nan 0.000 0.421 130 F N 0.746 120.675 119.950 -0.035 0.000 2.427 130 F HA 0.167 4.694 4.527 0.000 0.000 0.352 130 F C 1.583 177.328 175.800 -0.092 0.000 1.100 130 F CA -0.403 57.545 58.000 -0.086 0.000 1.191 130 F CB 0.702 39.623 39.000 -0.131 0.000 1.128 130 F HN -0.427 nan 8.300 nan 0.000 0.533 131 K N 2.226 122.705 120.400 0.132 0.000 2.336 131 K HA -0.030 4.290 4.320 0.000 0.000 0.290 131 K C 1.280 177.877 176.600 -0.005 0.000 1.067 131 K CA 0.071 56.381 56.287 0.039 0.000 0.962 131 K CB 0.716 33.230 32.500 0.023 0.000 1.008 131 K HN 0.618 nan 8.250 nan 0.000 0.467 132 E N 2.256 122.445 120.200 -0.019 0.000 2.236 132 E HA -0.272 4.078 4.350 0.000 0.000 0.205 132 E C 1.095 177.652 176.600 -0.072 0.000 1.028 132 E CA 2.168 58.534 56.400 -0.056 0.000 0.827 132 E CB -0.271 29.408 29.700 -0.034 0.000 0.735 132 E HN 0.848 nan 8.360 nan 0.000 0.470 133 D N -1.371 119.000 120.400 -0.049 0.000 2.623 133 D HA 0.475 5.115 4.640 0.000 0.000 0.252 133 D C 0.471 176.743 176.300 -0.046 0.000 1.294 133 D CA 0.330 54.300 54.000 -0.049 0.000 0.824 133 D CB 0.257 nan 40.800 nan 0.000 1.070 133 D HN 0.460 nan 8.370 nan 0.000 0.487 134 G N -0.386 108.379 108.800 -0.057 0.000 2.557 134 G HA2 0.347 4.307 3.960 0.000 0.000 0.292 134 G HA3 0.347 4.307 3.960 0.000 0.000 0.292 134 G C 0.809 175.655 174.900 -0.091 0.000 1.237 134 G CA -0.150 44.920 45.100 -0.048 0.000 0.978 134 G HN 0.337 nan 8.290 nan 0.000 0.498 135 N N -0.640 118.014 118.700 -0.076 0.000 2.289 135 N HA -0.139 4.601 4.740 0.000 0.000 0.184 135 N C 1.745 177.136 175.510 -0.197 0.000 1.016 135 N CA 0.624 53.616 53.050 -0.097 0.000 0.872 135 N CB -0.060 38.397 38.487 -0.051 0.000 0.973 135 N HN 0.312 nan 8.380 nan 0.000 0.433 136 I N 0.905 121.302 120.570 -0.287 0.000 2.141 136 I HA -0.143 4.027 4.170 0.000 0.000 0.236 136 I C 1.928 177.712 176.117 -0.554 0.000 1.071 136 I CA 1.110 62.115 61.300 -0.491 0.000 1.345 136 I CB -0.718 36.812 38.000 -0.783 0.000 1.066 136 I HN 0.086 nan 8.210 nan 0.000 0.406 137 L N -0.084 120.856 121.223 -0.472 0.000 2.376 137 L HA 0.048 4.388 4.340 0.000 0.000 0.219 137 L C 1.819 178.432 176.870 -0.429 0.000 1.133 137 L CA 0.959 55.504 54.840 -0.491 0.000 0.816 137 L CB -0.795 41.047 42.059 -0.362 0.000 0.933 137 L HN 0.361 nan 8.230 nan 0.000 0.449 138 G N -2.475 106.149 108.800 -0.295 0.000 3.707 138 G HA2 0.073 4.033 3.960 0.000 0.000 0.286 138 G HA3 0.073 4.033 3.960 0.000 0.000 0.286 138 G C -0.022 174.818 174.900 -0.101 0.000 1.112 138 G CA -0.407 44.588 45.100 -0.174 0.000 0.861 138 G HN 0.427 nan 8.290 nan 0.000 0.534 139 H N 0.074 119.061 119.070 -0.139 0.000 2.262 139 H HA -0.143 4.413 4.556 0.000 0.000 0.319 139 H C 0.804 176.089 175.328 -0.073 0.000 0.947 139 H CA 1.117 57.092 56.048 -0.121 0.000 1.060 139 H CB -0.587 29.107 29.762 -0.113 0.000 1.605 139 H HN 0.455 nan 8.280 nan 0.000 0.346 140 K N 1.030 121.436 120.400 0.010 0.000 2.387 140 K HA 0.235 4.555 4.320 0.000 0.000 0.198 140 K C 0.735 177.358 176.600 0.039 0.000 1.022 140 K CA 0.018 56.318 56.287 0.021 0.000 1.128 140 K CB 0.707 33.207 32.500 -0.001 0.000 0.853 140 K HN 0.260 nan 8.250 nan 0.000 0.523 141 L N 2.746 124.000 121.223 0.052 0.000 2.292 141 L HA 0.232 4.572 4.340 0.000 0.000 0.284 141 L C 0.261 177.211 176.870 0.133 0.000 1.065 141 L CA -0.699 54.192 54.840 0.086 0.000 0.806 141 L CB 0.819 42.922 42.059 0.074 0.000 1.175 141 L HN 0.202 nan 8.230 nan 0.000 0.431 142 E N 2.119 122.403 120.200 0.141 0.000 2.313 142 E HA 0.034 4.384 4.350 0.000 0.000 0.276 142 E C -0.840 175.910 176.600 0.250 0.000 1.031 142 E CA -0.699 55.802 56.400 0.168 0.000 0.857 142 E CB 0.735 30.513 29.700 0.130 0.000 1.040 142 E HN 0.469 nan 8.360 nan 0.000 0.408 143 Y N 5.310 125.681 120.300 0.118 0.000 2.559 143 Y HA -0.033 4.517 4.550 0.000 0.000 0.344 143 Y C -0.483 175.506 175.900 0.148 0.000 1.257 143 Y CA 0.316 58.504 58.100 0.146 0.000 1.839 143 Y CB -0.585 37.940 38.460 0.109 0.000 1.648 143 Y HN 0.658 nan 8.280 nan 0.000 0.445 144 N N 2.659 121.455 118.700 0.161 0.000 3.116 144 N HA 0.226 4.966 4.740 0.000 0.000 0.244 144 N C -2.373 173.283 175.510 0.242 0.000 1.485 144 N CA -0.790 52.324 53.050 0.107 0.000 0.884 144 N CB 1.412 39.960 38.487 0.102 0.000 1.415 144 N HN 0.282 nan 8.380 nan 0.000 0.524 145 Y N -0.129 120.187 120.300 0.026 0.000 2.482 145 Y HA 0.382 4.932 4.550 0.000 0.000 0.334 145 Y C -0.903 175.007 175.900 0.016 0.000 1.091 145 Y CA -0.670 57.464 58.100 0.057 0.000 1.027 145 Y CB 1.723 40.220 38.460 0.061 0.000 1.306 145 Y HN 0.536 nan 8.280 nan 0.000 0.446 146 N N 1.658 120.317 118.700 -0.068 0.000 2.434 146 N HA 0.374 5.114 4.740 0.000 0.000 0.266 146 N C -1.087 174.257 175.510 -0.278 0.000 1.223 146 N CA -0.148 52.786 53.050 -0.193 0.000 0.972 146 N CB 1.131 39.410 38.487 -0.346 0.000 1.207 146 N HN 0.511 nan 8.380 nan 0.000 0.525 147 C N 0.592 119.667 119.300 -0.374 0.000 2.401 147 C HA 0.486 4.946 4.460 0.000 0.000 0.365 147 C C 0.167 174.801 174.990 -0.594 0.000 1.250 147 C CA -0.250 58.596 59.018 -0.287 0.000 2.131 147 C CB -0.775 26.887 27.740 -0.129 0.000 2.445 147 C HN 0.715 nan 8.230 nan 0.000 0.550 148 H N 0.084 119.132 119.070 -0.037 0.000 2.960 148 H HA 0.469 5.025 4.556 0.000 0.000 0.303 148 H C -1.013 174.218 175.328 -0.162 0.000 1.412 148 H CA -0.787 55.201 56.048 -0.100 0.000 1.227 148 H CB 0.728 30.424 29.762 -0.110 0.000 1.912 148 H HN 0.595 nan 8.280 nan 0.000 0.583 149 N N -0.080 118.548 118.700 -0.119 0.000 2.442 149 N HA 0.435 5.175 4.740 0.000 0.000 0.274 149 N C -1.521 173.599 175.510 -0.650 0.000 1.002 149 N CA -0.575 52.237 53.050 -0.396 0.000 0.910 149 N CB 2.384 40.344 38.487 -0.877 0.000 1.244 149 N HN 0.122 nan 8.380 nan 0.000 0.492 150 V N 3.274 122.899 119.914 -0.481 0.000 2.353 150 V HA 0.193 4.313 4.120 0.000 0.000 0.264 150 V C -0.716 175.221 176.094 -0.261 0.000 1.049 150 V CA -0.472 61.542 62.300 -0.477 0.000 0.896 150 V CB -0.862 30.640 31.823 -0.535 0.000 1.025 150 V HN 0.563 nan 8.190 nan 0.000 0.475 151 Y N 5.373 125.739 120.300 0.110 0.000 2.336 151 Y HA 0.596 5.146 4.550 0.000 0.000 0.335 151 Y C 0.214 176.124 175.900 0.018 0.000 1.046 151 Y CA -0.605 57.546 58.100 0.086 0.000 1.198 151 Y CB 0.727 39.230 38.460 0.072 0.000 1.182 151 Y HN 0.459 nan 8.280 nan 0.000 0.502 152 I N 5.356 125.942 120.570 0.027 0.000 2.530 152 I HA 0.521 4.691 4.170 0.000 0.000 0.297 152 I C -0.192 175.871 176.117 -0.090 0.000 1.011 152 I CA -0.759 60.474 61.300 -0.112 0.000 1.107 152 I CB 1.583 39.382 38.000 -0.335 0.000 1.285 152 I HN 0.595 nan 8.210 nan 0.000 0.436 153 M N 4.238 123.814 119.600 -0.040 0.000 2.575 153 M HA 0.829 5.309 4.480 0.000 0.000 0.284 153 M C -1.423 174.861 176.300 -0.026 0.000 1.253 153 M CA -0.764 54.536 55.300 -0.000 0.000 0.861 153 M CB 2.130 34.745 32.600 0.026 0.000 1.733 153 M HN 0.595 nan 8.290 nan 0.000 0.462 154 A N 1.400 124.223 122.820 0.006 0.000 2.425 154 A HA 0.301 4.621 4.320 0.000 0.000 0.242 154 A C -0.373 177.192 177.584 -0.032 0.000 1.077 154 A CA 0.131 52.158 52.037 -0.016 0.000 0.781 154 A CB 0.019 19.034 19.000 0.025 0.000 1.020 154 A HN 0.838 nan 8.150 nan 0.000 0.494 155 D N 1.663 122.031 120.400 -0.054 0.000 2.443 155 D HA 0.168 4.808 4.640 0.000 0.000 0.281 155 D C 0.790 177.076 176.300 -0.024 0.000 1.210 155 D CA -0.359 53.615 54.000 -0.043 0.000 0.875 155 D CB 0.303 41.060 40.800 -0.072 0.000 1.125 155 D HN 0.617 nan 8.370 nan 0.000 0.503 156 K N 0.149 120.547 120.400 -0.004 0.000 1.986 156 K HA -0.300 4.020 4.320 0.000 0.000 0.230 156 K C 1.981 178.587 176.600 0.011 0.000 1.048 156 K CA 2.159 58.451 56.287 0.009 0.000 1.008 156 K CB 0.134 32.641 32.500 0.012 0.000 0.737 156 K HN 0.217 nan 8.250 nan 0.000 0.447 157 Q N -0.724 119.081 119.800 0.009 0.000 2.029 157 Q HA -0.279 4.061 4.340 0.000 0.000 0.209 157 Q C 2.571 178.580 176.000 0.014 0.000 0.999 157 Q CA 2.643 58.454 55.803 0.012 0.000 0.857 157 Q CB -1.170 27.573 28.738 0.009 0.000 0.926 157 Q HN 0.699 nan 8.270 nan 0.000 0.415 158 K N 0.677 121.080 120.400 0.006 0.000 2.113 158 K HA -0.201 4.119 4.320 0.000 0.000 0.208 158 K C 1.384 177.995 176.600 0.019 0.000 1.047 158 K CA 1.738 58.029 56.287 0.007 0.000 0.928 158 K CB -0.952 nan 32.500 nan 0.000 0.716 158 K HN 0.669 nan 8.250 nan 0.000 0.446 159 N N -2.553 116.157 118.700 0.017 0.000 2.862 159 N HA -0.110 4.630 4.740 0.000 0.000 0.248 159 N C 0.212 175.756 175.510 0.056 0.000 1.116 159 N CA 1.713 54.791 53.050 0.048 0.000 0.727 159 N CB -1.491 37.040 38.487 0.073 0.000 1.083 159 N HN 0.923 nan 8.380 nan 0.000 0.555 160 G N -0.702 108.063 108.800 -0.058 0.000 3.198 160 G HA2 0.678 4.638 3.960 0.000 0.000 0.166 160 G HA3 0.678 4.638 3.960 0.000 0.000 0.166 160 G C -0.682 173.980 174.900 -0.397 0.000 1.134 160 G CA -0.149 44.780 45.100 -0.285 0.000 0.941 160 G HN 0.682 nan 8.290 nan 0.000 0.639 161 I N -1.994 118.232 120.570 -0.572 0.000 2.730 161 I HA 0.716 4.886 4.170 0.000 0.000 0.298 161 I C -1.146 174.825 176.117 -0.242 0.000 1.089 161 I CA -1.054 59.996 61.300 -0.417 0.000 1.041 161 I CB 2.727 40.346 38.000 -0.635 0.000 1.235 161 I HN 0.215 nan 8.210 nan 0.000 0.423 162 K N 4.120 124.447 120.400 -0.122 0.000 2.265 162 K HA 0.707 5.027 4.320 0.000 0.000 0.267 162 K C -1.518 175.087 176.600 0.009 0.000 0.994 162 K CA -0.548 55.719 56.287 -0.032 0.000 0.860 162 K CB 1.971 34.472 32.500 0.002 0.000 1.099 162 K HN 0.620 nan 8.250 nan 0.000 0.448 163 V N 4.161 124.114 119.914 0.065 0.000 2.823 163 V HA 0.471 4.591 4.120 0.000 0.000 0.312 163 V C -0.871 175.337 176.094 0.189 0.000 1.072 163 V CA -0.970 61.415 62.300 0.142 0.000 0.937 163 V CB 2.081 34.010 31.823 0.176 0.000 1.013 163 V HN 0.999 nan 8.190 nan 0.000 0.430 164 N N 2.751 121.615 118.700 0.274 0.000 2.598 164 N HA 0.763 5.503 4.740 0.000 0.000 0.263 164 N C -1.162 174.617 175.510 0.448 0.000 1.254 164 N CA -0.724 52.428 53.050 0.171 0.000 0.863 164 N CB 2.420 40.932 38.487 0.042 0.000 1.586 164 N HN 0.641 nan 8.380 nan 0.000 0.491 165 F N -3.940 115.994 119.950 -0.025 0.000 2.952 165 F HA 0.634 5.161 4.527 0.000 0.000 0.329 165 F C -1.548 174.188 175.800 -0.107 0.000 1.137 165 F CA -1.034 56.945 58.000 -0.035 0.000 0.889 165 F CB 0.798 39.714 39.000 -0.140 0.000 1.335 165 F HN 0.505 nan 8.300 nan 0.000 0.449 166 K N 2.572 122.979 120.400 0.012 0.000 2.450 166 K HA 0.725 5.045 4.320 0.000 0.000 0.257 166 K C -1.090 175.464 176.600 -0.076 0.000 0.953 166 K CA -0.592 55.656 56.287 -0.064 0.000 0.844 166 K CB 0.913 33.404 32.500 -0.016 0.000 1.103 166 K HN 0.708 nan 8.250 nan 0.000 0.429 167 I N 4.190 124.641 120.570 -0.197 0.000 2.474 167 I HA 0.372 4.542 4.170 0.000 0.000 0.287 167 I C 0.847 176.856 176.117 -0.180 0.000 1.048 167 I CA -0.332 60.726 61.300 -0.404 0.000 1.383 167 I CB 1.211 38.870 38.000 -0.567 0.000 1.412 167 I HN 0.567 nan 8.210 nan 0.000 0.531 168 R N 5.818 126.287 120.500 -0.052 0.000 2.346 168 R HA 0.286 4.626 4.340 0.000 0.000 0.309 168 R C -0.518 175.736 176.300 -0.076 0.000 1.119 168 R CA -0.571 55.528 56.100 -0.001 0.000 1.112 168 R CB 0.443 30.767 30.300 0.041 0.000 1.132 168 R HN 0.511 nan 8.270 nan 0.000 0.538 169 H N 2.086 121.161 119.070 0.008 0.000 2.723 169 H HA 0.114 4.670 4.556 0.000 0.000 0.294 169 H C -0.030 175.315 175.328 0.027 0.000 1.079 169 H CA -0.542 55.504 56.048 -0.004 0.000 1.411 169 H CB 0.894 30.701 29.762 0.074 0.000 1.439 169 H HN 0.213 nan 8.280 nan 0.000 0.474 170 N N 3.185 121.960 118.700 0.124 0.000 2.434 170 N HA -0.034 4.706 4.740 0.000 0.000 0.268 170 N C 0.020 175.593 175.510 0.104 0.000 1.256 170 N CA -0.038 53.069 53.050 0.095 0.000 0.914 170 N CB 0.263 38.794 38.487 0.075 0.000 1.088 170 N HN 0.382 nan 8.380 nan 0.000 0.478 171 I N 2.016 122.636 120.570 0.083 0.000 2.472 171 I HA 0.055 4.225 4.170 0.000 0.000 0.290 171 I C 1.759 177.910 176.117 0.057 0.000 1.016 171 I CA -0.436 60.905 61.300 0.068 0.000 1.348 171 I CB 0.895 38.929 38.000 0.057 0.000 1.417 171 I HN 0.570 nan 8.210 nan 0.000 0.521 172 E N 2.447 122.678 120.200 0.052 0.000 2.114 172 E HA -0.271 4.079 4.350 0.000 0.000 0.199 172 E C 0.964 177.585 176.600 0.036 0.000 1.008 172 E CA 1.813 58.240 56.400 0.045 0.000 0.810 172 E CB 0.036 29.761 29.700 0.042 0.000 0.739 172 E HN 0.722 nan 8.360 nan 0.000 0.456 173 D N -0.847 119.572 120.400 0.032 0.000 2.379 173 D HA -0.059 4.581 4.640 0.000 0.000 0.243 173 D C 1.136 177.453 176.300 0.028 0.000 1.088 173 D CA 0.947 54.963 54.000 0.027 0.000 0.925 173 D CB -0.254 40.560 40.800 0.023 0.000 0.888 173 D HN 0.300 nan 8.370 nan 0.000 0.529 174 G N -0.422 108.398 108.800 0.033 0.000 2.179 174 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 174 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 174 G C 0.425 175.344 174.900 0.032 0.000 0.977 174 G CA 0.733 45.852 45.100 0.031 0.000 0.641 174 G HN 0.898 nan 8.290 nan 0.000 0.533 175 S N -1.589 114.133 115.700 0.036 0.000 2.745 175 S HA 0.859 5.329 4.470 0.000 0.000 0.292 175 S C 0.046 174.676 174.600 0.051 0.000 1.127 175 S CA -0.099 58.124 58.200 0.038 0.000 1.007 175 S CB 2.633 65.855 63.200 0.037 0.000 1.165 175 S HN 1.244 nan 8.310 nan 0.000 0.544 176 V N 0.660 120.607 119.914 0.055 0.000 3.046 176 V HA 0.742 4.862 4.120 0.000 0.000 0.316 176 V C -1.356 174.795 176.094 0.095 0.000 1.104 176 V CA -0.647 61.698 62.300 0.075 0.000 1.006 176 V CB 2.080 33.939 31.823 0.060 0.000 1.058 176 V HN 1.105 nan 8.190 nan 0.000 0.440 177 Q N 3.049 122.934 119.800 0.141 0.000 2.274 177 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 177 Q C -1.903 174.231 176.000 0.223 0.000 1.015 177 Q CA -0.422 55.482 55.803 0.169 0.000 0.775 177 Q CB 1.691 30.530 28.738 0.169 0.000 1.256 177 Q HN 0.703 nan 8.270 nan 0.000 0.442 178 L N 2.908 124.226 121.223 0.159 0.000 2.410 178 L HA 0.601 4.941 4.340 0.000 0.000 0.273 178 L C -0.112 176.833 176.870 0.125 0.000 1.152 178 L CA -0.383 54.529 54.840 0.120 0.000 0.855 178 L CB 0.855 42.956 42.059 0.070 0.000 1.129 178 L HN 0.861 nan 8.230 nan 0.000 0.463 179 A N 2.667 125.532 122.820 0.074 0.000 2.664 179 A HA 0.270 4.590 4.320 0.000 0.000 0.338 179 A C -0.625 176.917 177.584 -0.069 0.000 1.280 179 A CA -0.586 51.377 52.037 -0.124 0.000 0.809 179 A CB 0.244 19.340 19.000 0.159 0.000 1.114 179 A HN 0.634 nan 8.150 nan 0.000 0.479 180 D N 1.708 122.023 120.400 -0.142 0.000 2.344 180 D HA 0.274 4.914 4.640 0.000 0.000 0.253 180 D C -0.284 175.878 176.300 -0.231 0.000 1.255 180 D CA 0.520 54.459 54.000 -0.103 0.000 0.894 180 D CB 0.047 40.864 40.800 0.028 0.000 1.067 180 D HN 0.555 nan 8.370 nan 0.000 0.492 181 H N 2.675 121.366 119.070 -0.631 0.000 2.527 181 H HA 0.284 4.840 4.556 0.000 0.000 0.321 181 H C -0.681 174.190 175.328 -0.762 0.000 1.087 181 H CA -0.054 55.547 56.048 -0.746 0.000 1.337 181 H CB 0.471 29.358 29.762 -1.458 0.000 1.440 181 H HN 0.333 nan 8.280 nan 0.000 0.490 182 Y N 1.905 122.150 120.300 -0.092 0.000 2.376 182 Y HA 0.235 4.786 4.550 0.000 0.000 0.326 182 Y C -0.085 175.829 175.900 0.023 0.000 0.970 182 Y CA -0.632 57.474 58.100 0.010 0.000 1.248 182 Y CB 1.243 39.764 38.460 0.101 0.000 1.117 182 Y HN 0.573 nan 8.280 nan 0.000 0.476 183 Q N 1.895 121.792 119.800 0.162 0.000 2.372 183 Q HA 0.806 5.146 4.340 0.000 0.000 0.273 183 Q C -1.681 174.390 176.000 0.118 0.000 1.078 183 Q CA -0.790 55.108 55.803 0.158 0.000 0.806 183 Q CB 2.122 30.990 28.738 0.216 0.000 1.332 183 Q HN 0.698 nan 8.270 nan 0.000 0.435 184 Q N 2.221 122.079 119.800 0.096 0.000 2.330 184 Q HA 0.577 4.917 4.340 0.000 0.000 0.269 184 Q C -1.720 174.297 176.000 0.028 0.000 1.022 184 Q CA -0.772 55.055 55.803 0.039 0.000 0.796 184 Q CB 1.469 30.198 28.738 -0.016 0.000 1.271 184 Q HN 0.781 nan 8.270 nan 0.000 0.450 185 N N 1.150 119.787 118.700 -0.106 0.000 2.399 185 N HA 0.687 5.427 4.740 0.000 0.000 0.284 185 N C -1.014 174.369 175.510 -0.212 0.000 1.025 185 N CA -0.280 52.679 53.050 -0.152 0.000 0.885 185 N CB 2.332 40.566 38.487 -0.422 0.000 1.339 185 N HN 0.768 nan 8.380 nan 0.000 0.487 186 T N -1.523 113.101 114.554 0.116 0.000 2.893 186 T HA 0.626 4.976 4.350 0.000 0.000 0.293 186 T C -3.068 171.882 174.700 0.417 0.000 1.027 186 T CA -2.342 59.884 62.100 0.210 0.000 0.988 186 T CB 2.238 71.183 68.868 0.127 0.000 1.043 186 T HN 0.083 nan 8.240 nan 0.000 0.461 187 P HA 0.362 nan 4.420 nan 0.000 0.276 187 P C 0.414 177.837 177.300 0.205 0.000 1.243 187 P CA -0.434 62.866 63.100 0.333 0.000 0.768 187 P CB 0.688 32.529 31.700 0.235 0.000 0.856 188 I N 1.485 122.162 120.570 0.178 0.000 2.876 188 I HA 0.030 4.200 4.170 0.000 0.000 0.264 188 I C 1.536 177.704 176.117 0.084 0.000 1.204 188 I CA 0.813 62.183 61.300 0.118 0.000 1.485 188 I CB -0.180 37.878 38.000 0.096 0.000 1.103 188 I HN 0.426 nan 8.210 nan 0.000 0.446 189 G N -0.549 108.299 108.800 0.080 0.000 2.511 189 G HA2 0.119 4.079 3.960 0.000 0.000 0.316 189 G HA3 0.119 4.079 3.960 0.000 0.000 0.316 189 G C -0.462 174.467 174.900 0.047 0.000 1.210 189 G CA -0.212 44.920 45.100 0.053 0.000 0.969 189 G HN 0.034 nan 8.290 nan 0.000 0.492 190 D N -1.319 119.100 120.400 0.032 0.000 2.369 190 D HA 0.224 4.864 4.640 0.000 0.000 0.211 190 D C 1.442 177.753 176.300 0.018 0.000 1.077 190 D CA 0.204 54.221 54.000 0.028 0.000 0.842 190 D CB 0.375 41.189 40.800 0.024 0.000 0.947 190 D HN 0.482 nan 8.370 nan 0.000 0.509 191 G N 1.036 109.842 108.800 0.011 0.000 2.507 191 G HA2 0.371 4.331 3.960 0.000 0.000 0.271 191 G HA3 0.371 4.331 3.960 0.000 0.000 0.271 191 G C -2.169 172.727 174.900 -0.006 0.000 1.189 191 G CA -0.973 44.126 45.100 -0.001 0.000 0.859 191 G HN -0.043 nan 8.290 nan 0.000 0.542 192 P HA 0.197 nan 4.420 nan 0.000 0.265 192 P C -0.030 177.244 177.300 -0.043 0.000 1.187 192 P CA 0.005 63.094 63.100 -0.018 0.000 0.766 192 P CB 1.008 32.694 31.700 -0.023 0.000 0.820 193 V N 0.632 120.523 119.914 -0.039 0.000 3.001 193 V HA 0.526 4.646 4.120 0.000 0.000 0.314 193 V C -0.392 175.672 176.094 -0.050 0.000 1.099 193 V CA -1.327 60.923 62.300 -0.084 0.000 0.989 193 V CB 1.785 33.556 31.823 -0.087 0.000 1.040 193 V HN 0.249 nan 8.190 nan 0.000 0.434 194 L N 3.075 124.245 121.223 -0.089 0.000 2.331 194 L HA 0.421 4.761 4.340 0.000 0.000 0.278 194 L C -0.315 176.584 176.870 0.049 0.000 1.106 194 L CA -0.279 54.525 54.840 -0.060 0.000 0.824 194 L CB 1.003 42.978 42.059 -0.140 0.000 1.142 194 L HN 0.475 nan 8.230 nan 0.000 0.443 195 L N 5.817 127.067 121.223 0.045 0.000 2.262 195 L HA 0.438 4.778 4.340 0.000 0.000 0.288 195 L C -2.126 174.799 176.870 0.091 0.000 1.035 195 L CA -1.541 53.345 54.840 0.077 0.000 0.820 195 L CB 1.457 43.549 42.059 0.056 0.000 1.204 195 L HN 0.342 nan 8.230 nan 0.000 0.424 196 P HA 0.278 nan 4.420 nan 0.000 0.286 196 P C -0.638 176.840 177.300 0.297 0.000 1.261 196 P CA -0.617 62.662 63.100 0.299 0.000 0.821 196 P CB 1.267 33.217 31.700 0.418 0.000 1.013 197 D N 0.523 121.150 120.400 0.378 0.000 2.372 197 D HA 0.072 4.712 4.640 0.000 0.000 0.243 197 D C 0.302 176.723 176.300 0.202 0.000 1.297 197 D CA 0.161 54.260 54.000 0.165 0.000 0.958 197 D CB 0.225 41.051 40.800 0.042 0.000 1.114 197 D HN 0.352 nan 8.370 nan 0.000 0.496 198 N N 0.540 119.327 118.700 0.145 0.000 2.518 198 N HA 0.133 4.873 4.740 0.000 0.000 0.266 198 N C 0.051 175.732 175.510 0.285 0.000 1.196 198 N CA 0.003 53.160 53.050 0.180 0.000 0.947 198 N CB 0.570 39.123 38.487 0.110 0.000 1.098 198 N HN 0.457 nan 8.380 nan 0.000 0.450 199 H N -0.321 118.814 119.070 0.109 0.000 2.888 199 H HA 0.270 4.826 4.556 0.000 0.000 0.267 199 H C -1.563 173.912 175.328 0.245 0.000 1.482 199 H CA -0.831 55.292 56.048 0.125 0.000 1.165 199 H CB 0.643 30.392 29.762 -0.022 0.000 1.866 199 H HN 0.624 nan 8.280 nan 0.000 0.599 200 Y N -0.363 120.001 120.300 0.108 0.000 2.644 200 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 200 Y C -1.893 173.953 175.900 -0.091 0.000 1.119 200 Y CA -1.452 56.592 58.100 -0.094 0.000 1.060 200 Y CB 1.400 39.702 38.460 -0.264 0.000 1.294 200 Y HN 0.506 nan 8.280 nan 0.000 0.472 201 L N 2.014 123.142 121.223 -0.159 0.000 2.313 201 L HA 0.533 4.873 4.340 0.000 0.000 0.283 201 L C -0.074 176.774 176.870 -0.036 0.000 1.013 201 L CA -1.025 53.686 54.840 -0.215 0.000 0.816 201 L CB 1.992 43.929 42.059 -0.203 0.000 1.236 201 L HN 0.725 nan 8.230 nan 0.000 0.419 202 S N 1.419 117.091 115.700 -0.045 0.000 2.411 202 S HA 0.361 4.831 4.470 0.000 0.000 0.304 202 S C -0.204 174.398 174.600 0.004 0.000 1.098 202 S CA -0.351 57.891 58.200 0.070 0.000 1.068 202 S CB -0.068 63.174 63.200 0.071 0.000 1.032 202 S HN 0.600 nan 8.310 nan 0.000 0.511 203 T N 4.779 119.334 114.554 0.002 0.000 2.779 203 T HA 0.539 4.889 4.350 0.000 0.000 0.280 203 T C -0.407 174.332 174.700 0.065 0.000 0.987 203 T CA -0.625 61.479 62.100 0.007 0.000 0.966 203 T CB 0.373 69.207 68.868 -0.056 0.000 0.933 203 T HN 0.682 nan 8.240 nan 0.000 0.442 204 C N 2.128 121.485 119.300 0.095 0.000 2.563 204 C HA 0.950 5.410 4.460 0.000 0.000 0.314 204 C C 0.020 175.080 174.990 0.116 0.000 1.199 204 C CA -1.113 57.984 59.018 0.133 0.000 1.564 204 C CB 0.826 28.653 27.740 0.144 0.000 2.173 204 C HN 0.927 nan 8.230 nan 0.000 0.485 205 S N 0.301 116.060 115.700 0.098 0.000 2.588 205 S HA 0.943 5.414 4.470 0.000 0.000 0.275 205 S C -0.926 173.696 174.600 0.038 0.000 1.130 205 S CA -0.568 57.626 58.200 -0.009 0.000 0.855 205 S CB 1.781 64.861 63.200 -0.201 0.000 1.116 205 S HN 1.608 nan 8.310 nan 0.000 0.472 206 A N 1.730 124.547 122.820 -0.005 0.000 2.408 206 A HA 0.730 5.050 4.320 0.000 0.000 0.295 206 A C -1.241 176.293 177.584 -0.083 0.000 1.040 206 A CA -0.677 51.360 52.037 -0.000 0.000 0.707 206 A CB 0.724 19.759 19.000 0.059 0.000 1.235 206 A HN 0.756 nan 8.150 nan 0.000 0.418 207 L N 2.423 123.546 121.223 -0.168 0.000 2.317 207 L HA 0.768 5.108 4.340 0.000 0.000 0.281 207 L C 0.424 177.103 176.870 -0.318 0.000 1.024 207 L CA -0.348 54.264 54.840 -0.380 0.000 0.810 207 L CB 1.848 43.414 42.059 -0.822 0.000 1.240 207 L HN 0.904 nan 8.230 nan 0.000 0.427 208 S N 0.833 116.440 115.700 -0.154 0.000 2.688 208 S HA 0.633 5.103 4.470 0.000 0.000 0.275 208 S C -0.970 173.781 174.600 0.251 0.000 1.175 208 S CA -0.994 57.258 58.200 0.086 0.000 0.818 208 S CB 2.304 65.536 63.200 0.053 0.000 1.157 208 S HN 0.237 nan 8.310 nan 0.000 0.482 209 K N 0.476 121.018 120.400 0.235 0.000 2.267 209 K HA 0.651 4.971 4.320 0.000 0.000 0.246 209 K C -1.656 175.082 176.600 0.231 0.000 0.954 209 K CA -0.626 55.817 56.287 0.260 0.000 0.824 209 K CB 1.632 34.222 32.500 0.151 0.000 1.167 209 K HN 0.879 nan 8.250 nan 0.000 0.431 210 D N 1.746 122.343 120.400 0.328 0.000 2.443 210 D HA 0.313 4.953 4.640 0.000 0.000 0.221 210 D C -1.580 174.738 176.300 0.030 0.000 1.097 210 D CA -2.412 51.612 54.000 0.040 0.000 0.865 210 D CB 1.506 42.201 40.800 -0.175 0.000 1.034 210 D HN 0.132 nan 8.370 nan 0.000 0.511 211 P HA -0.063 nan 4.420 nan 0.000 0.234 211 P C -0.022 177.282 177.300 0.007 0.000 1.162 211 P CA 0.773 63.896 63.100 0.038 0.000 0.759 211 P CB 0.122 31.838 31.700 0.026 0.000 0.813 212 N N -1.302 117.378 118.700 -0.033 0.000 2.205 212 N HA 0.027 4.767 4.740 0.000 0.000 0.201 212 N C 0.124 175.590 175.510 -0.073 0.000 1.128 212 N CA -0.112 52.911 53.050 -0.045 0.000 0.867 212 N CB 0.122 38.578 38.487 -0.053 0.000 0.996 212 N HN -0.034 nan 8.380 nan 0.000 0.503 213 E N 0.850 120.975 120.200 -0.125 0.000 2.229 213 E HA 0.086 4.436 4.350 0.000 0.000 0.283 213 E C 0.651 177.262 176.600 0.018 0.000 1.030 213 E CA -0.225 56.058 56.400 -0.195 0.000 0.836 213 E CB 0.688 29.879 29.700 -0.848 0.000 1.068 213 E HN 0.054 nan 8.360 nan 0.000 0.401 214 K N 3.705 124.123 120.400 0.031 0.000 2.102 214 K HA 0.238 4.558 4.320 0.000 0.000 0.208 214 K C 0.538 177.216 176.600 0.131 0.000 1.027 214 K CA 0.331 56.662 56.287 0.074 0.000 0.958 214 K CB -1.150 31.374 32.500 0.041 0.000 0.819 214 K HN 0.582 nan 8.250 nan 0.000 0.453 215 R N 2.105 122.676 120.500 0.118 0.000 2.595 215 R HA -0.021 4.319 4.340 0.000 0.000 0.269 215 R C 0.090 176.550 176.300 0.266 0.000 0.977 215 R CA 0.409 56.605 56.100 0.159 0.000 1.093 215 R CB -0.446 29.941 30.300 0.145 0.000 0.904 215 R HN 0.401 nan 8.270 nan 0.000 0.425 216 D N 2.065 122.614 120.400 0.248 0.000 2.434 216 D HA -0.015 4.625 4.640 0.000 0.000 0.252 216 D C -0.202 176.416 176.300 0.530 0.000 1.185 216 D CA 0.651 54.836 54.000 0.309 0.000 0.886 216 D CB 0.337 41.281 40.800 0.239 0.000 1.148 216 D HN 0.624 nan 8.370 nan 0.000 0.483 217 H N 1.451 120.689 119.070 0.280 0.000 2.948 217 H HA 0.527 5.083 4.556 0.000 0.000 0.315 217 H C -1.542 173.368 175.328 -0.696 0.000 1.360 217 H CA -1.124 54.854 56.048 -0.116 0.000 1.125 217 H CB 1.124 30.852 29.762 -0.056 0.000 1.844 217 H HN 0.427 nan 8.280 nan 0.000 0.529 218 M N 2.166 121.396 119.600 -0.618 0.000 2.322 218 M HA 0.393 4.873 4.480 0.000 0.000 0.285 218 M C -2.227 174.073 176.300 0.001 0.000 1.119 218 M CA -0.808 54.270 55.300 -0.370 0.000 0.953 218 M CB 2.437 34.650 32.600 -0.645 0.000 1.701 218 M HN 0.377 nan 8.290 nan 0.000 0.479 219 V N 5.407 125.369 119.914 0.081 0.000 2.350 219 V HA 0.508 4.628 4.120 0.000 0.000 0.276 219 V C -0.867 175.220 176.094 -0.011 0.000 1.028 219 V CA -0.567 61.746 62.300 0.022 0.000 0.860 219 V CB 1.501 33.349 31.823 0.040 0.000 0.990 219 V HN 0.734 nan 8.190 nan 0.000 0.453 220 L N 7.107 128.323 121.223 -0.013 0.000 2.346 220 L HA 0.829 5.169 4.340 0.000 0.000 0.274 220 L C -1.156 175.659 176.870 -0.091 0.000 1.007 220 L CA -0.487 54.340 54.840 -0.021 0.000 0.818 220 L CB 1.780 43.912 42.059 0.122 0.000 1.284 220 L HN 0.578 nan 8.230 nan 0.000 0.424 221 L N 3.769 124.917 121.223 -0.126 0.000 2.470 221 L HA 0.626 4.966 4.340 0.000 0.000 0.268 221 L C -1.363 175.311 176.870 -0.327 0.000 0.964 221 L CA 0.026 54.732 54.840 -0.224 0.000 0.839 221 L CB 1.944 43.957 42.059 -0.078 0.000 1.276 221 L HN 0.730 nan 8.230 nan 0.000 0.403 222 E N 4.162 123.991 120.200 -0.618 0.000 2.288 222 E HA 0.554 4.904 4.350 0.000 0.000 0.268 222 E C -1.781 174.193 176.600 -1.043 0.000 0.885 222 E CA -0.507 55.555 56.400 -0.563 0.000 0.767 222 E CB 2.508 32.028 29.700 -0.299 0.000 1.220 222 E HN 0.442 nan 8.360 nan 0.000 0.427 223 F N 0.585 120.527 119.950 -0.015 0.000 2.547 223 F HA 0.470 4.997 4.527 0.000 0.000 0.316 223 F C -0.477 175.309 175.800 -0.023 0.000 1.121 223 F CA -0.850 57.148 58.000 -0.003 0.000 0.911 223 F CB 1.836 40.840 39.000 0.006 0.000 1.179 223 F HN 0.045 nan 8.300 nan 0.000 0.443 224 V N 1.401 121.382 119.914 0.111 0.000 2.777 224 V HA 0.699 4.819 4.120 0.000 0.000 0.306 224 V C -0.770 175.303 176.094 -0.035 0.000 1.112 224 V CA -0.725 61.577 62.300 0.004 0.000 0.917 224 V CB 2.137 33.916 31.823 -0.073 0.000 1.018 224 V HN 0.798 nan 8.190 nan 0.000 0.426 225 T N 2.635 117.134 114.554 -0.092 0.000 2.893 225 T HA 0.784 5.134 4.350 0.000 0.000 0.293 225 T C 0.086 174.604 174.700 -0.303 0.000 1.027 225 T CA -0.193 61.811 62.100 -0.160 0.000 0.988 225 T CB 1.986 70.800 68.868 -0.091 0.000 1.043 225 T HN 1.102 nan 8.240 nan 0.000 0.461 226 A N 1.779 124.318 122.820 -0.468 0.000 2.313 226 A HA 0.947 5.267 4.320 0.000 0.000 0.261 226 A C 0.288 177.610 177.584 -0.437 0.000 1.090 226 A CA -0.070 51.610 52.037 -0.596 0.000 0.807 226 A CB 0.098 18.466 19.000 -1.054 0.000 1.055 226 A HN 1.434 nan 8.150 nan 0.000 0.492 227 A N -1.276 121.242 122.820 -0.503 0.000 2.483 227 A HA 0.852 5.172 4.320 0.000 0.000 0.294 227 A C 0.191 177.562 177.584 -0.354 0.000 1.077 227 A CA 0.365 52.155 52.037 -0.411 0.000 0.633 227 A CB -0.036 18.713 19.000 -0.419 0.000 1.318 227 A HN 2.943 nan 8.150 nan 0.000 0.455 228 G N 0.000 108.763 108.800 -0.061 0.000 5.446 228 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 228 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 228 G CA 0.000 45.178 45.100 0.130 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925