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 1vgw_1_D DATA FIRST_RESID 3 DATA SEQUENCE RKNIALIPAA XXXXXXXXXX PKQYVEIGSK TVLEHVLGIF ERHEAVDLTV DATA SEQUENCE VVVSPEDTFA DKVQTAFPQV RVWKNGGQTR AETVRNGVAK LLETGLAAET DATA SEQUENCE DNILVHDAAR CCLPSEALAR LIEQAGNAAE GGILAVPVAD TLKRAESGQI DATA SEQUENCE SATVDRSGLW QAQTPQLFQA GLLHRALAAX XXXGITDEAS AVEKLGVRPL DATA SEQUENCE LIQGDARNLK LTQPQDAYIV RLLLD 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.304 176.300 0.007 0.000 0.893 3 R CA 0.000 56.105 56.100 0.008 0.000 0.921 3 R CB 0.000 30.305 30.300 0.008 0.000 0.687 4 K N 0.755 121.159 120.400 0.006 0.000 2.106 4 K HA 0.430 4.750 4.320 0.000 0.000 0.246 4 K C -0.661 175.938 176.600 -0.002 0.000 0.987 4 K CA -1.074 55.215 56.287 0.004 0.000 0.904 4 K CB 0.768 33.270 32.500 0.003 0.000 1.071 4 K HN 0.426 nan 8.250 nan 0.000 0.453 5 N N 1.847 120.544 118.700 -0.006 0.000 2.483 5 N HA 0.327 5.067 4.740 0.000 0.000 0.267 5 N C -1.070 174.419 175.510 -0.035 0.000 0.998 5 N CA -0.351 52.688 53.050 -0.018 0.000 0.918 5 N CB 1.207 39.685 38.487 -0.014 0.000 1.215 5 N HN 0.396 nan 8.380 nan 0.000 0.500 6 I N 1.435 121.971 120.570 -0.057 0.000 2.355 6 I HA 0.371 4.541 4.170 0.000 0.000 0.288 6 I C 0.472 176.492 176.117 -0.162 0.000 0.999 6 I CA -0.858 60.384 61.300 -0.096 0.000 1.163 6 I CB 1.488 39.444 38.000 -0.074 0.000 1.316 6 I HN 0.352 nan 8.210 nan 0.000 0.454 7 A N 7.160 129.819 122.820 -0.268 0.000 2.409 7 A HA 0.588 4.908 4.320 0.000 0.000 0.262 7 A C -0.768 176.586 177.584 -0.384 0.000 1.113 7 A CA -0.183 51.564 52.037 -0.483 0.000 0.790 7 A CB 0.483 18.880 19.000 -1.006 0.000 1.046 7 A HN 0.621 nan 8.150 nan 0.000 0.496 8 L N 3.852 124.896 121.223 -0.297 0.000 2.372 8 L HA 0.658 4.998 4.340 0.000 0.000 0.274 8 L C -1.069 175.708 176.870 -0.156 0.000 0.988 8 L CA -0.112 54.607 54.840 -0.201 0.000 0.833 8 L CB 1.217 43.216 42.059 -0.099 0.000 1.236 8 L HN 0.587 nan 8.230 nan 0.000 0.410 9 I N 7.578 128.060 120.570 -0.146 0.000 2.354 9 I HA 0.397 4.567 4.170 0.000 0.000 0.286 9 I C -2.110 173.985 176.117 -0.037 0.000 1.007 9 I CA -1.745 59.511 61.300 -0.073 0.000 1.167 9 I CB 1.720 39.677 38.000 -0.072 0.000 1.320 9 I HN 0.491 nan 8.210 nan 0.000 0.458 10 P HA 0.178 nan 4.420 nan 0.000 0.275 10 P C -0.354 176.940 177.300 -0.010 0.000 1.276 10 P CA -0.185 62.915 63.100 -0.001 0.000 0.782 10 P CB 1.060 32.761 31.700 0.002 0.000 0.851 11 A N 2.814 125.636 122.820 0.002 0.000 2.959 11 A HA 0.670 4.990 4.320 0.000 0.000 0.280 11 A C 0.156 177.741 177.584 0.001 0.000 0.953 11 A CA -0.256 51.769 52.037 -0.021 0.000 1.047 11 A CB 0.007 18.993 19.000 -0.023 0.000 1.147 11 A HN 0.530 nan 8.150 nan 0.000 0.489 24 K N 1.054 121.385 120.400 -0.116 0.000 2.551 24 K HA 0.138 4.458 4.320 0.000 0.000 0.204 24 K C 1.197 177.707 176.600 -0.150 0.000 1.033 24 K CA 0.719 56.944 56.287 -0.104 0.000 1.187 24 K CB -0.799 31.667 32.500 -0.056 0.000 0.900 24 K HN 0.591 nan 8.250 nan 0.000 0.499 25 Q N -0.853 118.765 119.800 -0.302 0.000 2.331 25 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 25 Q C 0.770 176.578 176.000 -0.320 0.000 0.944 25 Q CA 0.910 56.500 55.803 -0.355 0.000 0.892 25 Q CB -0.526 27.891 28.738 -0.535 0.000 0.983 25 Q HN 0.812 nan 8.270 nan 0.000 0.482 26 Y N 0.626 120.803 120.300 -0.204 0.000 2.555 26 Y HA 0.310 4.860 4.550 0.001 0.000 0.259 26 Y C 0.326 176.084 175.900 -0.236 0.000 1.179 26 Y CA -0.988 56.874 58.100 -0.395 0.000 1.230 26 Y CB 1.230 39.214 38.460 -0.793 0.000 1.146 26 Y HN -0.139 nan 8.280 nan 0.000 0.526 27 V N 2.348 122.261 119.914 -0.002 0.000 2.572 27 V HA -0.049 4.071 4.120 0.000 0.000 0.291 27 V C 0.490 176.621 176.094 0.061 0.000 1.039 27 V CA -0.335 61.977 62.300 0.021 0.000 1.055 27 V CB 0.572 32.401 31.823 0.010 0.000 0.969 27 V HN 0.199 nan 8.190 nan 0.000 0.482 28 E N 3.699 123.939 120.200 0.067 0.000 2.324 28 E HA 0.399 4.749 4.350 0.000 0.000 0.271 28 E C -0.110 176.547 176.600 0.094 0.000 1.028 28 E CA 0.175 56.630 56.400 0.092 0.000 0.890 28 E CB 1.327 31.076 29.700 0.081 0.000 1.004 28 E HN 0.669 nan 8.360 nan 0.000 0.431 29 I N 0.678 121.328 120.570 0.135 0.000 2.576 29 I HA 0.530 4.701 4.170 0.000 0.000 0.279 29 I C 0.698 176.928 176.117 0.188 0.000 1.114 29 I CA 0.150 61.524 61.300 0.124 0.000 1.076 29 I CB 0.648 38.699 38.000 0.085 0.000 1.212 29 I HN 0.629 nan 8.210 nan 0.000 0.472 30 G N 3.416 112.293 108.800 0.127 0.000 2.545 30 G HA2 -0.006 3.954 3.960 0.000 0.000 0.240 30 G HA3 -0.006 3.954 3.960 0.000 0.000 0.240 30 G C 1.121 176.087 174.900 0.109 0.000 1.172 30 G CA 0.841 46.019 45.100 0.130 0.000 0.949 30 G HN 2.171 nan 8.290 nan 0.000 0.574 31 S N -0.066 115.693 115.700 0.098 0.000 2.503 31 S HA 0.441 4.911 4.470 0.000 0.000 0.215 31 S C 0.793 175.409 174.600 0.028 0.000 1.003 31 S CA 1.392 59.622 58.200 0.049 0.000 0.910 31 S CB 0.501 63.716 63.200 0.024 0.000 0.790 31 S HN 0.701 nan 8.310 nan 0.000 0.514 32 K N 1.799 122.194 120.400 -0.009 0.000 2.306 32 K HA 0.560 4.881 4.320 0.000 0.000 0.236 32 K C -0.059 176.580 176.600 0.065 0.000 1.013 32 K CA -0.575 55.672 56.287 -0.066 0.000 0.857 32 K CB 1.162 33.433 32.500 -0.382 0.000 1.214 32 K HN 0.210 nan 8.250 nan 0.000 0.449 33 T N -2.352 112.282 114.554 0.133 0.000 2.816 33 T HA 0.111 4.461 4.350 0.000 0.000 0.282 33 T C 1.335 176.189 174.700 0.257 0.000 0.993 33 T CA -0.823 61.396 62.100 0.197 0.000 0.994 33 T CB 0.734 69.744 68.868 0.237 0.000 1.025 33 T HN 0.137 nan 8.240 nan 0.000 0.529 34 V N 1.198 121.237 119.914 0.207 0.000 2.332 34 V HA -0.119 4.001 4.120 0.000 0.000 0.248 34 V C 2.518 178.719 176.094 0.177 0.000 1.055 34 V CA 1.833 64.245 62.300 0.187 0.000 1.038 34 V CB -1.088 30.776 31.823 0.069 0.000 0.651 34 V HN 0.813 nan 8.190 nan 0.000 0.450 35 L N 0.265 121.571 121.223 0.139 0.000 2.083 35 L HA -0.150 4.190 4.340 0.000 0.000 0.209 35 L C 2.291 179.248 176.870 0.145 0.000 1.083 35 L CA 1.903 56.822 54.840 0.132 0.000 0.752 35 L CB -0.612 41.533 42.059 0.144 0.000 0.899 35 L HN 0.374 nan 8.230 nan 0.000 0.433 36 E N -1.569 118.751 120.200 0.202 0.000 2.107 36 E HA -0.181 4.169 4.350 0.000 0.000 0.191 36 E C 2.061 178.762 176.600 0.167 0.000 0.982 36 E CA 0.944 57.474 56.400 0.216 0.000 0.809 36 E CB -0.177 29.711 29.700 0.314 0.000 0.756 36 E HN 0.573 nan 8.360 nan 0.000 0.459 37 H N 0.001 119.162 119.070 0.153 0.000 2.387 37 H HA -0.082 4.474 4.556 0.000 0.000 0.299 37 H C 2.253 177.622 175.328 0.068 0.000 1.090 37 H CA 1.216 57.330 56.048 0.110 0.000 1.332 37 H CB -0.024 29.784 29.762 0.077 0.000 1.386 37 H HN 0.051 nan 8.280 nan 0.000 0.516 38 V N 1.334 121.367 119.914 0.198 0.000 2.295 38 V HA -0.231 3.889 4.120 0.000 0.000 0.246 38 V C 2.798 178.965 176.094 0.123 0.000 1.049 38 V CA 1.321 63.712 62.300 0.152 0.000 1.024 38 V CB -0.625 31.318 31.823 0.200 0.000 0.648 38 V HN 0.268 nan 8.190 nan 0.000 0.447 39 L N 0.536 121.751 121.223 -0.013 0.000 2.191 39 L HA -0.060 4.281 4.340 0.000 0.000 0.212 39 L C 2.594 179.408 176.870 -0.093 0.000 1.103 39 L CA 1.402 56.123 54.840 -0.199 0.000 0.769 39 L CB -1.121 40.450 42.059 -0.815 0.000 0.908 39 L HN 0.473 nan 8.230 nan 0.000 0.438 40 G N 0.704 109.529 108.800 0.042 0.000 2.418 40 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 40 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 40 G C 1.577 176.514 174.900 0.061 0.000 1.158 40 G CA 0.607 45.800 45.100 0.155 0.000 0.771 40 G HN 0.294 nan 8.290 nan 0.000 0.545 41 I N -0.238 120.303 120.570 -0.048 0.000 2.208 41 I HA -0.144 4.027 4.170 0.000 0.000 0.245 41 I C 2.376 178.331 176.117 -0.270 0.000 1.097 41 I CA 1.016 62.184 61.300 -0.220 0.000 1.363 41 I CB -0.237 37.495 38.000 -0.446 0.000 1.051 41 I HN 0.086 nan 8.210 nan 0.000 0.413 42 F N 0.433 120.360 119.950 -0.039 0.000 2.219 42 F HA -0.055 4.472 4.527 0.000 0.000 0.294 42 F C 2.558 178.367 175.800 0.014 0.000 1.086 42 F CA 0.807 58.784 58.000 -0.040 0.000 1.330 42 F CB -0.517 38.417 39.000 -0.109 0.000 1.047 42 F HN -0.059 nan 8.300 nan 0.000 0.495 43 E N 0.706 121.018 120.200 0.187 0.000 2.204 43 E HA -0.194 4.156 4.350 0.000 0.000 0.195 43 E C 1.907 178.580 176.600 0.123 0.000 0.990 43 E CA 0.982 57.470 56.400 0.147 0.000 0.821 43 E CB -0.331 29.478 29.700 0.182 0.000 0.750 43 E HN 0.518 nan 8.360 nan 0.000 0.477 44 R N 0.039 120.600 120.500 0.103 0.000 2.359 44 R HA 0.078 4.418 4.340 0.000 0.000 0.231 44 R C 0.639 176.960 176.300 0.035 0.000 0.913 44 R CA -0.072 56.063 56.100 0.058 0.000 1.075 44 R CB 0.062 30.385 30.300 0.037 0.000 1.087 44 R HN -0.036 nan 8.270 nan 0.000 0.515 45 H N 1.766 120.840 119.070 0.008 0.000 2.517 45 H HA 0.130 4.686 4.556 0.000 0.000 0.317 45 H C -0.028 175.308 175.328 0.013 0.000 1.080 45 H CA -0.005 56.040 56.048 -0.005 0.000 1.301 45 H CB 1.454 31.204 29.762 -0.020 0.000 1.425 45 H HN 0.268 nan 8.280 nan 0.000 0.471 46 E N 2.990 123.123 120.200 -0.111 0.000 2.153 46 E HA -0.127 4.223 4.350 0.000 0.000 0.194 46 E C 1.582 178.247 176.600 0.107 0.000 0.988 46 E CA 1.122 57.517 56.400 -0.008 0.000 0.811 46 E CB 0.283 29.937 29.700 -0.077 0.000 0.746 46 E HN 0.626 nan 8.360 nan 0.000 0.466 47 A N 0.902 123.890 122.820 0.279 0.000 2.178 47 A HA 0.082 4.402 4.320 0.000 0.000 0.211 47 A C 0.951 178.616 177.584 0.135 0.000 1.157 47 A CA 0.014 52.166 52.037 0.192 0.000 0.780 47 A CB 0.425 19.535 19.000 0.182 0.000 0.828 47 A HN 0.011 nan 8.150 nan 0.000 0.476 48 V N 1.741 121.754 119.914 0.165 0.000 2.406 48 V HA 0.108 4.229 4.120 0.000 0.000 0.272 48 V C 0.162 176.298 176.094 0.070 0.000 1.043 48 V CA -0.276 62.082 62.300 0.097 0.000 0.915 48 V CB 1.245 33.153 31.823 0.142 0.000 0.988 48 V HN 0.458 nan 8.190 nan 0.000 0.466 49 D N 3.620 124.040 120.400 0.032 0.000 2.346 49 D HA 0.176 4.816 4.640 0.000 0.000 0.206 49 D C 0.069 176.371 176.300 0.003 0.000 1.001 49 D CA 0.590 54.602 54.000 0.020 0.000 0.871 49 D CB 1.211 42.018 40.800 0.012 0.000 0.943 49 D HN 0.320 nan 8.370 nan 0.000 0.518 50 L N -0.365 120.846 121.223 -0.020 0.000 2.672 50 L HA 0.318 4.658 4.340 0.000 0.000 0.256 50 L C -1.750 175.053 176.870 -0.111 0.000 0.946 50 L CA -0.156 54.652 54.840 -0.055 0.000 0.889 50 L CB 2.388 44.410 42.059 -0.062 0.000 1.441 50 L HN -0.320 nan 8.230 nan 0.000 0.418 51 T N 2.719 117.185 114.554 -0.146 0.000 2.881 51 T HA 0.805 5.155 4.350 0.000 0.000 0.290 51 T C -1.267 173.261 174.700 -0.287 0.000 1.000 51 T CA -0.459 61.503 62.100 -0.230 0.000 0.978 51 T CB 1.808 70.564 68.868 -0.186 0.000 0.997 51 T HN 0.435 nan 8.240 nan 0.000 0.443 52 V N 3.053 122.757 119.914 -0.350 0.000 2.735 52 V HA 0.704 4.824 4.120 0.000 0.000 0.310 52 V C -0.673 175.216 176.094 -0.342 0.000 1.061 52 V CA -0.766 61.259 62.300 -0.457 0.000 0.913 52 V CB 2.219 33.688 31.823 -0.589 0.000 1.005 52 V HN 0.715 nan 8.190 nan 0.000 0.428 53 V N 4.144 123.873 119.914 -0.309 0.000 2.531 53 V HA 0.499 4.619 4.120 0.000 0.000 0.301 53 V C -0.507 175.554 176.094 -0.056 0.000 1.034 53 V CA -0.660 61.550 62.300 -0.148 0.000 0.865 53 V CB 2.118 33.892 31.823 -0.082 0.000 0.995 53 V HN 0.602 nan 8.190 nan 0.000 0.424 54 V N 5.778 125.703 119.914 0.018 0.000 2.347 54 V HA 0.604 4.724 4.120 0.000 0.000 0.280 54 V C 0.003 176.158 176.094 0.102 0.000 1.021 54 V CA -0.459 61.908 62.300 0.111 0.000 0.847 54 V CB 1.462 33.359 31.823 0.124 0.000 0.990 54 V HN 0.754 nan 8.190 nan 0.000 0.444 55 V N 2.158 122.151 119.914 0.132 0.000 3.046 55 V HA 0.843 4.963 4.120 0.000 0.000 0.316 55 V C 0.304 176.468 176.094 0.116 0.000 1.104 55 V CA -0.666 61.710 62.300 0.127 0.000 1.006 55 V CB 2.035 33.958 31.823 0.167 0.000 1.058 55 V HN 0.871 nan 8.190 nan 0.000 0.440 56 S N 1.754 117.517 115.700 0.105 0.000 2.579 56 S HA 0.332 4.803 4.470 0.000 0.000 0.275 56 S C -1.443 173.210 174.600 0.088 0.000 1.345 56 S CA -0.255 57.996 58.200 0.085 0.000 1.031 56 S CB 0.677 63.922 63.200 0.075 0.000 0.892 56 S HN 0.815 nan 8.310 nan 0.000 0.529 57 P HA 0.076 nan 4.420 nan 0.000 0.234 57 P C 0.297 177.631 177.300 0.058 0.000 1.167 57 P CA 0.818 63.954 63.100 0.060 0.000 0.763 57 P CB -0.004 31.721 31.700 0.043 0.000 0.835 58 E N -1.170 119.068 120.200 0.063 0.000 2.413 58 E HA 0.016 4.367 4.350 0.000 0.000 0.203 58 E C 0.542 177.188 176.600 0.077 0.000 0.957 58 E CA -0.084 56.352 56.400 0.060 0.000 0.950 58 E CB -0.650 29.082 29.700 0.053 0.000 0.957 58 E HN 0.098 nan 8.360 nan 0.000 0.497 59 D N 0.809 121.271 120.400 0.103 0.000 2.581 59 D HA -0.075 4.565 4.640 0.000 0.000 0.238 59 D C 0.247 176.615 176.300 0.113 0.000 1.145 59 D CA 0.654 54.739 54.000 0.142 0.000 0.866 59 D CB 0.869 41.788 40.800 0.199 0.000 1.151 59 D HN 0.002 nan 8.370 nan 0.000 0.500 60 T N 3.616 118.230 114.554 0.099 0.000 3.065 60 T HA -0.018 4.332 4.350 0.000 0.000 0.252 60 T C 1.398 176.109 174.700 0.018 0.000 1.099 60 T CA -0.093 62.039 62.100 0.054 0.000 1.063 60 T CB -0.100 68.796 68.868 0.048 0.000 0.948 60 T HN 0.431 nan 8.240 nan 0.000 0.506 61 F N 2.026 121.881 119.950 -0.160 0.000 2.473 61 F HA 0.338 4.865 4.527 0.000 0.000 0.294 61 F C 2.352 178.027 175.800 -0.209 0.000 1.103 61 F CA 0.162 57.958 58.000 -0.340 0.000 1.442 61 F CB -0.313 38.108 39.000 -0.965 0.000 1.097 61 F HN 0.138 nan 8.300 nan 0.000 0.547 62 A N 0.672 123.546 122.820 0.091 0.000 1.896 62 A HA -0.319 4.002 4.320 0.000 0.000 0.220 62 A C 2.054 179.647 177.584 0.016 0.000 1.206 62 A CA 2.452 54.561 52.037 0.120 0.000 0.647 62 A CB -1.218 17.864 19.000 0.137 0.000 0.828 62 A HN 0.509 nan 8.150 nan 0.000 0.455 63 D N -0.282 120.097 120.400 -0.034 0.000 2.133 63 D HA -0.190 4.450 4.640 0.000 0.000 0.195 63 D C 1.794 178.022 176.300 -0.120 0.000 0.997 63 D CA 1.680 55.645 54.000 -0.057 0.000 0.840 63 D CB -0.340 40.427 40.800 -0.055 0.000 0.947 63 D HN 0.569 nan 8.370 nan 0.000 0.452 64 K N 0.652 120.890 120.400 -0.270 0.000 2.217 64 K HA -0.033 4.287 4.320 0.000 0.000 0.202 64 K C 2.360 178.846 176.600 -0.189 0.000 1.051 64 K CA 0.288 56.387 56.287 -0.313 0.000 0.952 64 K CB 0.113 32.267 32.500 -0.576 0.000 0.736 64 K HN 0.022 nan 8.250 nan 0.000 0.453 65 V N 1.442 121.284 119.914 -0.119 0.000 2.295 65 V HA -0.274 3.846 4.120 0.000 0.000 0.246 65 V C 2.444 178.637 176.094 0.165 0.000 1.049 65 V CA 1.815 64.185 62.300 0.116 0.000 1.024 65 V CB -0.522 31.423 31.823 0.203 0.000 0.648 65 V HN 0.287 nan 8.190 nan 0.000 0.447 66 Q N 0.696 120.547 119.800 0.085 0.000 2.062 66 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 66 Q C 2.241 178.278 176.000 0.062 0.000 0.996 66 Q CA 2.943 58.795 55.803 0.082 0.000 0.859 66 Q CB -1.045 27.721 28.738 0.045 0.000 0.920 66 Q HN 0.613 nan 8.270 nan 0.000 0.415 67 T N 0.182 114.738 114.554 0.003 0.000 2.759 67 T HA -0.155 4.195 4.350 0.000 0.000 0.269 67 T C 1.615 176.277 174.700 -0.064 0.000 1.042 67 T CA 1.392 63.472 62.100 -0.032 0.000 1.140 67 T CB -0.556 68.275 68.868 -0.062 0.000 0.864 67 T HN 0.488 nan 8.240 nan 0.000 0.455 68 A N 0.207 122.987 122.820 -0.067 0.000 2.014 68 A HA 0.198 4.519 4.320 0.000 0.000 0.218 68 A C 0.618 177.912 177.584 -0.484 0.000 1.163 68 A CA 0.746 52.627 52.037 -0.261 0.000 0.652 68 A CB -0.211 18.675 19.000 -0.190 0.000 0.808 68 A HN 0.493 nan 8.150 nan 0.000 0.449 69 F N -0.760 119.184 119.950 -0.009 0.000 2.769 69 F HA 0.308 4.835 4.527 0.001 0.000 0.358 69 F C -1.801 173.994 175.800 -0.007 0.000 1.285 69 F CA -1.836 56.162 58.000 -0.003 0.000 1.199 69 F CB 1.558 40.563 39.000 0.007 0.000 1.558 69 F HN -0.005 nan 8.300 nan 0.000 0.583 70 P HA -0.229 nan 4.420 nan 0.000 0.217 70 P C 0.951 178.293 177.300 0.071 0.000 1.148 70 P CA 1.601 64.738 63.100 0.063 0.000 0.828 70 P CB 0.412 32.127 31.700 0.025 0.000 0.783 71 Q N -0.960 118.893 119.800 0.088 0.000 2.360 71 Q HA 0.130 4.470 4.340 0.000 0.000 0.202 71 Q C 0.238 176.259 176.000 0.034 0.000 0.915 71 Q CA -0.209 55.630 55.803 0.059 0.000 0.943 71 Q CB 0.406 29.176 28.738 0.054 0.000 1.064 71 Q HN 0.080 nan 8.270 nan 0.000 0.511 72 V N 2.033 121.976 119.914 0.049 0.000 2.607 72 V HA 0.158 4.278 4.120 0.000 0.000 0.289 72 V C 0.257 176.296 176.094 -0.092 0.000 1.053 72 V CA -0.437 61.836 62.300 -0.045 0.000 0.996 72 V CB 1.241 33.027 31.823 -0.060 0.000 0.995 72 V HN 0.190 nan 8.190 nan 0.000 0.476 73 R N 3.377 123.739 120.500 -0.229 0.000 2.234 73 R HA 0.395 4.735 4.340 0.000 0.000 0.324 73 R C -0.940 175.139 176.300 -0.369 0.000 1.054 73 R CA -0.377 55.520 56.100 -0.339 0.000 0.912 73 R CB 1.058 30.955 30.300 -0.672 0.000 1.030 73 R HN 0.440 nan 8.270 nan 0.000 0.455 74 V N 4.970 124.810 119.914 -0.124 0.000 2.311 74 V HA 0.274 4.394 4.120 0.000 0.000 0.275 74 V C -0.537 175.675 176.094 0.196 0.000 1.022 74 V CA -0.834 61.462 62.300 -0.006 0.000 0.830 74 V CB 0.756 32.613 31.823 0.056 0.000 1.012 74 V HN 0.534 nan 8.190 nan 0.000 0.452 75 W N 3.628 124.944 121.300 0.026 0.000 2.520 75 W HA 0.539 5.199 4.660 0.000 0.000 0.323 75 W C 0.457 176.994 176.519 0.029 0.000 1.062 75 W CA -1.784 55.574 57.345 0.022 0.000 1.215 75 W CB 1.430 30.897 29.460 0.011 0.000 1.340 75 W HN 0.424 nan 8.180 nan 0.000 0.516 76 K N 2.237 122.776 120.400 0.231 0.000 3.000 76 K HA 0.151 4.471 4.320 0.000 0.000 0.239 76 K C -0.119 176.533 176.600 0.087 0.000 1.269 76 K CA -0.011 56.358 56.287 0.137 0.000 1.220 76 K CB -0.216 32.344 32.500 0.100 0.000 1.645 76 K HN 0.420 nan 8.250 nan 0.000 0.423 77 N N 0.127 118.890 118.700 0.104 0.000 2.401 77 N HA 0.055 4.795 4.740 0.000 0.000 0.264 77 N C 0.246 175.797 175.510 0.069 0.000 1.238 77 N CA -0.575 52.506 53.050 0.052 0.000 0.889 77 N CB 1.317 39.807 38.487 0.005 0.000 1.196 77 N HN 0.217 nan 8.380 nan 0.000 0.511 78 G N -0.150 108.698 108.800 0.080 0.000 2.432 78 G HA2 0.392 4.352 3.960 0.000 0.000 0.239 78 G HA3 0.392 4.352 3.960 0.000 0.000 0.239 78 G C 0.541 175.469 174.900 0.048 0.000 1.291 78 G CA -0.251 44.891 45.100 0.069 0.000 0.863 78 G HN 0.235 nan 8.290 nan 0.000 0.560 79 G N -0.039 108.785 108.800 0.041 0.000 2.849 79 G HA2 0.399 4.359 3.960 0.000 0.000 0.174 79 G HA3 0.399 4.359 3.960 0.000 0.000 0.174 79 G C 0.550 175.464 174.900 0.024 0.000 1.370 79 G CA -0.196 44.922 45.100 0.029 0.000 1.040 79 G HN 0.536 nan 8.290 nan 0.000 0.582 80 Q N -1.291 118.520 119.800 0.018 0.000 2.316 80 Q HA 0.213 4.553 4.340 0.000 0.000 0.235 80 Q C 0.165 176.172 176.000 0.010 0.000 0.863 80 Q CA 0.321 56.133 55.803 0.014 0.000 0.939 80 Q CB 0.966 29.711 28.738 0.012 0.000 1.108 80 Q HN 0.595 nan 8.270 nan 0.000 0.522 81 T N -3.175 111.385 114.554 0.010 0.000 2.893 81 T HA 0.394 4.744 4.350 0.000 0.000 0.291 81 T C 0.282 174.986 174.700 0.008 0.000 1.028 81 T CA -0.907 61.197 62.100 0.006 0.000 0.995 81 T CB 2.365 71.235 68.868 0.003 0.000 1.051 81 T HN 0.005 nan 8.240 nan 0.000 0.470 82 R N 1.346 121.848 120.500 0.004 0.000 2.143 82 R HA -0.218 4.122 4.340 0.000 0.000 0.239 82 R C 2.535 178.841 176.300 0.011 0.000 1.126 82 R CA 2.358 58.462 56.100 0.005 0.000 0.927 82 R CB -1.089 29.210 30.300 -0.001 0.000 0.860 82 R HN 0.858 nan 8.270 nan 0.000 0.433 83 A N 0.342 123.166 122.820 0.007 0.000 1.927 83 A HA -0.289 4.031 4.320 0.000 0.000 0.220 83 A C 2.084 179.676 177.584 0.013 0.000 1.185 83 A CA 2.055 54.096 52.037 0.007 0.000 0.639 83 A CB -0.714 18.284 19.000 -0.003 0.000 0.820 83 A HN 0.677 nan 8.150 nan 0.000 0.451 84 E N -1.185 119.023 120.200 0.014 0.000 2.072 84 E HA -0.154 4.196 4.350 0.000 0.000 0.191 84 E C 2.146 178.764 176.600 0.031 0.000 0.985 84 E CA 1.542 57.953 56.400 0.019 0.000 0.801 84 E CB -0.137 29.572 29.700 0.014 0.000 0.750 84 E HN 0.719 nan 8.360 nan 0.000 0.452 85 T N -1.451 113.123 114.554 0.033 0.000 2.951 85 T HA -0.034 4.316 4.350 0.000 0.000 0.268 85 T C 1.837 176.572 174.700 0.058 0.000 1.073 85 T CA 0.971 63.099 62.100 0.047 0.000 1.134 85 T CB -0.024 68.873 68.868 0.047 0.000 0.884 85 T HN 0.007 nan 8.240 nan 0.000 0.479 86 V N 1.714 121.656 119.914 0.048 0.000 2.379 86 V HA -0.012 4.109 4.120 0.000 0.000 0.245 86 V C 3.008 179.145 176.094 0.070 0.000 1.044 86 V CA 1.783 64.115 62.300 0.054 0.000 1.036 86 V CB -0.723 31.125 31.823 0.041 0.000 0.664 86 V HN 0.473 nan 8.190 nan 0.000 0.453 87 R N 0.609 121.146 120.500 0.062 0.000 2.096 87 R HA -0.172 4.169 4.340 0.000 0.000 0.235 87 R C 2.017 178.372 176.300 0.092 0.000 1.127 87 R CA 1.914 58.061 56.100 0.079 0.000 0.968 87 R CB -0.432 29.899 30.300 0.052 0.000 0.861 87 R HN 0.513 nan 8.270 nan 0.000 0.440 88 N N 0.026 118.771 118.700 0.076 0.000 2.142 88 N HA -0.093 4.647 4.740 0.000 0.000 0.186 88 N C 1.728 177.299 175.510 0.102 0.000 1.023 88 N CA 1.543 54.634 53.050 0.069 0.000 0.852 88 N CB -0.813 37.708 38.487 0.057 0.000 0.998 88 N HN 0.387 nan 8.380 nan 0.000 0.424 89 G N 0.528 109.420 108.800 0.152 0.000 2.418 89 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 89 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 89 G C 1.640 176.671 174.900 0.218 0.000 1.158 89 G CA 0.790 46.041 45.100 0.252 0.000 0.771 89 G HN 0.201 nan 8.290 nan 0.000 0.545 90 V N 1.382 121.375 119.914 0.133 0.000 2.379 90 V HA -0.050 4.070 4.120 0.000 0.000 0.245 90 V C 3.298 179.407 176.094 0.025 0.000 1.044 90 V CA 1.873 64.230 62.300 0.095 0.000 1.036 90 V CB -0.687 31.201 31.823 0.109 0.000 0.664 90 V HN 0.463 nan 8.190 nan 0.000 0.453 91 A N -0.293 122.541 122.820 0.024 0.000 1.902 91 A HA -0.262 4.059 4.320 0.000 0.000 0.217 91 A C 2.330 179.865 177.584 -0.082 0.000 1.181 91 A CA 2.192 54.178 52.037 -0.085 0.000 0.623 91 A CB -0.453 18.565 19.000 0.030 0.000 0.818 91 A HN 0.507 nan 8.150 nan 0.000 0.443 92 K N -0.510 119.869 120.400 -0.034 0.000 2.057 92 K HA -0.017 4.303 4.320 0.000 0.000 0.206 92 K C 1.868 178.463 176.600 -0.008 0.000 1.050 92 K CA 1.131 57.345 56.287 -0.122 0.000 0.935 92 K CB -0.284 31.997 32.500 -0.364 0.000 0.715 92 K HN 0.452 nan 8.250 nan 0.000 0.439 93 L N 0.732 122.061 121.223 0.176 0.000 2.079 93 L HA -0.231 4.109 4.340 0.000 0.000 0.210 93 L C 2.223 179.128 176.870 0.059 0.000 1.081 93 L CA 0.616 55.580 54.840 0.207 0.000 0.752 93 L CB -0.311 41.846 42.059 0.165 0.000 0.896 93 L HN 0.218 nan 8.230 nan 0.000 0.433 94 L N -0.619 120.589 121.223 -0.025 0.000 1.988 94 L HA -0.176 4.164 4.340 0.000 0.000 0.207 94 L C 2.632 179.463 176.870 -0.065 0.000 1.071 94 L CA 1.635 56.429 54.840 -0.076 0.000 0.744 94 L CB -1.358 40.584 42.059 -0.195 0.000 0.893 94 L HN 0.290 nan 8.230 nan 0.000 0.433 95 E N -0.625 119.524 120.200 -0.085 0.000 2.070 95 E HA -0.250 4.101 4.350 0.000 0.000 0.197 95 E C 2.033 178.604 176.600 -0.048 0.000 1.004 95 E CA 1.889 58.247 56.400 -0.070 0.000 0.805 95 E CB -0.004 29.645 29.700 -0.086 0.000 0.744 95 E HN 0.349 nan 8.360 nan 0.000 0.451 96 T N -1.355 113.175 114.554 -0.041 0.000 2.962 96 T HA -0.023 4.327 4.350 0.000 0.000 0.270 96 T C 1.133 175.840 174.700 0.011 0.000 1.088 96 T CA 1.693 63.783 62.100 -0.016 0.000 1.127 96 T CB -0.297 68.572 68.868 0.003 0.000 0.883 96 T HN 0.511 nan 8.240 nan 0.000 0.493 97 G N 0.239 109.046 108.800 0.013 0.000 2.175 97 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 97 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 97 G C 0.899 175.820 174.900 0.034 0.000 0.982 97 G CA 0.452 45.562 45.100 0.017 0.000 0.641 97 G HN 0.524 nan 8.290 nan 0.000 0.527 98 L N 0.224 121.484 121.223 0.061 0.000 2.131 98 L HA 0.301 4.641 4.340 0.000 0.000 0.210 98 L C 1.946 178.844 176.870 0.046 0.000 1.092 98 L CA 1.499 56.382 54.840 0.072 0.000 0.759 98 L CB -0.207 41.929 42.059 0.129 0.000 0.903 98 L HN 0.579 nan 8.230 nan 0.000 0.435 99 A N -0.485 122.360 122.820 0.041 0.000 2.318 99 A HA 0.713 5.033 4.320 0.000 0.000 0.324 99 A C -0.148 177.444 177.584 0.013 0.000 1.170 99 A CA -0.406 51.645 52.037 0.024 0.000 0.810 99 A CB 0.870 19.884 19.000 0.024 0.000 1.198 99 A HN 0.136 nan 8.150 nan 0.000 0.484 100 A N 1.146 123.974 122.820 0.013 0.000 2.287 100 A HA 0.469 4.789 4.320 0.000 0.000 0.273 100 A C 0.824 178.416 177.584 0.013 0.000 1.091 100 A CA -0.226 51.818 52.037 0.011 0.000 0.817 100 A CB 0.118 19.126 19.000 0.012 0.000 1.069 100 A HN 0.911 nan 8.150 nan 0.000 0.492 101 E N -0.283 119.926 120.200 0.015 0.000 2.265 101 E HA -0.151 4.199 4.350 0.000 0.000 0.196 101 E C 1.391 178.010 176.600 0.032 0.000 0.996 101 E CA 1.698 58.112 56.400 0.024 0.000 0.832 101 E CB -0.105 29.612 29.700 0.028 0.000 0.756 101 E HN 0.883 nan 8.360 nan 0.000 0.491 102 T N -1.501 113.068 114.554 0.026 0.000 3.086 102 T HA 0.051 4.401 4.350 0.000 0.000 0.250 102 T C 0.403 175.116 174.700 0.023 0.000 1.074 102 T CA -0.360 61.756 62.100 0.026 0.000 0.988 102 T CB 0.213 69.093 68.868 0.020 0.000 0.988 102 T HN -0.179 nan 8.240 nan 0.000 0.530 103 D N 2.887 123.299 120.400 0.021 0.000 2.339 103 D HA 0.233 4.873 4.640 0.000 0.000 0.245 103 D C -0.136 176.175 176.300 0.019 0.000 1.115 103 D CA -0.164 53.845 54.000 0.015 0.000 0.917 103 D CB 0.613 41.419 40.800 0.011 0.000 1.192 103 D HN 0.199 nan 8.370 nan 0.000 0.428 104 N N 1.351 120.056 118.700 0.007 0.000 2.472 104 N HA 0.201 4.941 4.740 0.000 0.000 0.277 104 N C -0.239 175.269 175.510 -0.003 0.000 1.081 104 N CA -0.291 52.761 53.050 0.003 0.000 0.973 104 N CB 1.228 39.702 38.487 -0.021 0.000 1.105 104 N HN 0.261 nan 8.380 nan 0.000 0.470 105 I N 2.762 123.342 120.570 0.016 0.000 2.339 105 I HA 0.233 4.403 4.170 0.000 0.000 0.290 105 I C -0.033 176.080 176.117 -0.006 0.000 0.994 105 I CA -0.653 60.651 61.300 0.006 0.000 1.191 105 I CB 0.874 38.900 38.000 0.042 0.000 1.343 105 I HN 0.204 nan 8.210 nan 0.000 0.458 106 L N 7.420 128.612 121.223 -0.053 0.000 2.353 106 L HA 0.276 4.616 4.340 0.000 0.000 0.269 106 L C 0.055 176.897 176.870 -0.047 0.000 1.085 106 L CA -0.229 54.577 54.840 -0.057 0.000 0.938 106 L CB 0.832 42.841 42.059 -0.084 0.000 1.312 106 L HN 0.274 nan 8.230 nan 0.000 0.429 107 V N 2.113 122.042 119.914 0.026 0.000 2.470 107 V HA 0.187 4.307 4.120 0.000 0.000 0.276 107 V C -0.207 175.950 176.094 0.104 0.000 1.040 107 V CA -0.408 61.919 62.300 0.045 0.000 1.008 107 V CB 0.507 32.375 31.823 0.076 0.000 0.990 107 V HN 0.635 nan 8.190 nan 0.000 0.477 108 H N 2.551 121.599 119.070 -0.036 0.000 2.806 108 H HA 0.428 4.984 4.556 0.000 0.000 0.367 108 H C -0.694 174.647 175.328 0.022 0.000 1.136 108 H CA -0.785 55.278 56.048 0.025 0.000 1.178 108 H CB 1.498 31.324 29.762 0.106 0.000 1.718 108 H HN 0.658 nan 8.280 nan 0.000 0.540 109 D N 3.027 123.156 120.400 -0.451 0.000 2.455 109 D HA 0.098 4.738 4.640 0.000 0.000 0.241 109 D C 0.779 176.975 176.300 -0.174 0.000 1.138 109 D CA 0.687 54.513 54.000 -0.290 0.000 0.877 109 D CB 1.319 41.944 40.800 -0.291 0.000 1.187 109 D HN 0.726 nan 8.370 nan 0.000 0.451 110 A N 2.249 125.033 122.820 -0.062 0.000 2.119 110 A HA 0.052 4.372 4.320 0.000 0.000 0.217 110 A C 1.701 179.278 177.584 -0.011 0.000 1.153 110 A CA 1.401 53.435 52.037 -0.006 0.000 0.692 110 A CB -0.004 18.966 19.000 -0.050 0.000 0.799 110 A HN 0.540 nan 8.150 nan 0.000 0.458 111 A N -0.689 122.101 122.820 -0.051 0.000 2.348 111 A HA 0.214 4.534 4.320 0.000 0.000 0.224 111 A C 1.127 178.697 177.584 -0.023 0.000 1.227 111 A CA -0.367 51.647 52.037 -0.038 0.000 0.885 111 A CB 0.030 18.997 19.000 -0.054 0.000 0.933 111 A HN 0.371 nan 8.150 nan 0.000 0.506 112 R N 0.777 121.256 120.500 -0.035 0.000 3.657 112 R HA 0.124 4.464 4.340 0.000 0.000 0.220 112 R C 0.575 176.970 176.300 0.159 0.000 1.548 112 R CA 0.179 56.290 56.100 0.018 0.000 1.465 112 R CB -0.422 29.838 30.300 -0.066 0.000 1.330 112 R HN 0.645 nan 8.270 nan 0.000 0.707 113 C N -2.213 117.136 119.300 0.083 0.000 2.576 113 C HA 0.159 4.619 4.460 0.000 0.000 0.267 113 C C 1.283 176.278 174.990 0.009 0.000 1.364 113 C CA -0.714 58.348 59.018 0.073 0.000 1.723 113 C CB -1.170 26.602 27.740 0.052 0.000 1.778 113 C HN 0.639 nan 8.230 nan 0.000 0.572 114 C N 0.718 120.017 119.300 -0.001 0.000 2.760 114 C HA 0.401 4.861 4.460 0.000 0.000 0.293 114 C C 0.497 175.473 174.990 -0.025 0.000 1.383 114 C CA -0.663 58.335 59.018 -0.033 0.000 1.771 114 C CB -2.004 25.707 27.740 -0.048 0.000 2.353 114 C HN 0.674 nan 8.230 nan 0.000 0.578 115 L N 5.125 126.339 121.223 -0.015 0.000 2.654 115 L HA 0.217 4.557 4.340 0.000 0.000 0.271 115 L C -1.863 174.957 176.870 -0.084 0.000 1.169 115 L CA -0.628 54.188 54.840 -0.039 0.000 0.947 115 L CB -0.110 41.890 42.059 -0.098 0.000 1.232 115 L HN 0.122 nan 8.230 nan 0.000 0.486 116 P HA -0.008 nan 4.420 nan 0.000 0.267 116 P C 0.576 177.848 177.300 -0.048 0.000 1.205 116 P CA 0.002 63.076 63.100 -0.042 0.000 0.765 116 P CB 1.215 32.902 31.700 -0.021 0.000 0.828 117 S N 2.473 118.157 115.700 -0.026 0.000 2.392 117 S HA -0.250 4.220 4.470 0.000 0.000 0.232 117 S C 1.731 176.379 174.600 0.079 0.000 1.041 117 S CA 1.866 60.092 58.200 0.043 0.000 1.026 117 S CB -0.499 62.729 63.200 0.047 0.000 0.845 117 S HN 0.649 nan 8.310 nan 0.000 0.465 118 E N -0.124 120.097 120.200 0.035 0.000 2.106 118 E HA -0.050 4.301 4.350 0.000 0.000 0.192 118 E C 2.123 178.734 176.600 0.020 0.000 0.984 118 E CA 0.878 57.299 56.400 0.035 0.000 0.806 118 E CB -0.339 29.371 29.700 0.016 0.000 0.750 118 E HN 0.634 nan 8.360 nan 0.000 0.458 119 A N 0.890 123.709 122.820 -0.002 0.000 1.898 119 A HA -0.144 4.176 4.320 0.000 0.000 0.216 119 A C 2.094 179.656 177.584 -0.036 0.000 1.181 119 A CA 1.068 53.099 52.037 -0.009 0.000 0.620 119 A CB -0.566 18.430 19.000 -0.006 0.000 0.819 119 A HN 0.375 nan 8.150 nan 0.000 0.442 120 L N -0.240 120.933 121.223 -0.084 0.000 2.131 120 L HA -0.048 4.292 4.340 0.000 0.000 0.210 120 L C 2.519 179.292 176.870 -0.162 0.000 1.092 120 L CA 2.038 56.770 54.840 -0.181 0.000 0.759 120 L CB -0.668 41.170 42.059 -0.368 0.000 0.903 120 L HN 0.328 nan 8.230 nan 0.000 0.435 121 A N -0.705 122.098 122.820 -0.028 0.000 1.929 121 A HA -0.149 4.171 4.320 0.000 0.000 0.216 121 A C 2.455 180.043 177.584 0.008 0.000 1.176 121 A CA 1.298 53.363 52.037 0.046 0.000 0.628 121 A CB -0.474 18.600 19.000 0.124 0.000 0.816 121 A HN 0.447 nan 8.150 nan 0.000 0.444 122 R N -1.122 119.378 120.500 0.000 0.000 2.082 122 R HA -0.163 4.178 4.340 0.000 0.000 0.234 122 R C 2.142 178.428 176.300 -0.022 0.000 1.136 122 R CA 1.680 57.778 56.100 -0.004 0.000 0.935 122 R CB -0.723 29.578 30.300 0.002 0.000 0.842 122 R HN 0.476 nan 8.270 nan 0.000 0.430 123 L N 1.404 122.605 121.223 -0.036 0.000 1.978 123 L HA -0.249 4.091 4.340 0.000 0.000 0.218 123 L C 2.124 178.958 176.870 -0.061 0.000 1.075 123 L CA 1.851 56.658 54.840 -0.055 0.000 0.767 123 L CB -0.555 41.469 42.059 -0.060 0.000 0.890 123 L HN 0.217 nan 8.230 nan 0.000 0.434 124 I N -0.840 119.696 120.570 -0.057 0.000 2.179 124 I HA -0.282 3.888 4.170 0.000 0.000 0.242 124 I C 2.489 178.589 176.117 -0.027 0.000 1.088 124 I CA 1.563 62.836 61.300 -0.045 0.000 1.357 124 I CB -0.357 37.620 38.000 -0.039 0.000 1.051 124 I HN 0.388 nan 8.210 nan 0.000 0.409 125 E N 1.127 121.319 120.200 -0.015 0.000 2.110 125 E HA -0.241 4.109 4.350 0.000 0.000 0.193 125 E C 2.017 178.607 176.600 -0.017 0.000 0.988 125 E CA 1.577 57.972 56.400 -0.008 0.000 0.804 125 E CB -0.016 29.686 29.700 0.003 0.000 0.745 125 E HN 0.508 nan 8.360 nan 0.000 0.458 126 Q N -1.456 118.328 119.800 -0.027 0.000 2.384 126 Q HA 0.315 4.656 4.340 0.000 0.000 0.207 126 Q C 1.139 177.110 176.000 -0.048 0.000 0.904 126 Q CA 0.646 56.429 55.803 -0.033 0.000 0.933 126 Q CB 0.869 29.588 28.738 -0.031 0.000 1.077 126 Q HN 0.307 nan 8.270 nan 0.000 0.522 127 A N -0.245 122.537 122.820 -0.063 0.000 2.390 127 A HA 0.306 4.626 4.320 0.000 0.000 0.225 127 A C 1.895 179.435 177.584 -0.074 0.000 1.232 127 A CA 0.471 52.458 52.037 -0.084 0.000 0.964 127 A CB -0.074 18.843 19.000 -0.137 0.000 1.064 127 A HN 0.334 nan 8.150 nan 0.000 0.525 128 G N 1.018 109.785 108.800 -0.056 0.000 2.469 128 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 128 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 128 G C 1.013 175.898 174.900 -0.025 0.000 1.136 128 G CA 1.236 46.312 45.100 -0.040 0.000 0.759 128 G HN 0.525 nan 8.290 nan 0.000 0.562 129 N N 0.619 119.307 118.700 -0.020 0.000 2.230 129 N HA 0.248 4.989 4.740 0.000 0.000 0.202 129 N C 0.432 175.936 175.510 -0.010 0.000 1.119 129 N CA 0.260 53.303 53.050 -0.011 0.000 0.851 129 N CB 0.865 39.347 38.487 -0.007 0.000 0.990 129 N HN 0.296 nan 8.380 nan 0.000 0.497 130 A N 0.476 123.286 122.820 -0.018 0.000 2.289 130 A HA 0.638 4.958 4.320 0.000 0.000 0.298 130 A C 1.320 178.907 177.584 0.004 0.000 1.208 130 A CA -0.334 51.696 52.037 -0.011 0.000 0.845 130 A CB 0.763 19.748 19.000 -0.025 0.000 1.125 130 A HN 0.179 nan 8.150 nan 0.000 0.517 131 A N 1.939 124.769 122.820 0.016 0.000 1.978 131 A HA -0.146 4.174 4.320 0.000 0.000 0.220 131 A C 1.742 179.364 177.584 0.064 0.000 1.170 131 A CA 1.793 53.850 52.037 0.035 0.000 0.636 131 A CB -0.286 18.731 19.000 0.027 0.000 0.810 131 A HN 0.896 nan 8.150 nan 0.000 0.448 132 E N -0.177 120.060 120.200 0.063 0.000 2.489 132 E HA 0.308 4.658 4.350 0.000 0.000 0.193 132 E C 1.037 177.749 176.600 0.188 0.000 1.057 132 E CA 0.711 57.179 56.400 0.113 0.000 0.866 132 E CB -0.875 28.867 29.700 0.070 0.000 0.916 132 E HN 0.927 nan 8.360 nan 0.000 0.500 133 G N 0.147 108.986 108.800 0.065 0.000 2.645 133 G HA2 0.014 3.974 3.960 0.000 0.000 0.246 133 G HA3 0.014 3.974 3.960 0.000 0.000 0.246 133 G C 0.172 174.927 174.900 -0.241 0.000 1.322 133 G CA -0.033 44.975 45.100 -0.154 0.000 0.898 133 G HN 0.974 nan 8.290 nan 0.000 0.573 134 G N -1.662 106.804 108.800 -0.556 0.000 2.387 134 G HA2 0.752 4.712 3.960 0.000 0.000 0.294 134 G HA3 0.752 4.712 3.960 0.000 0.000 0.294 134 G C -0.772 173.932 174.900 -0.327 0.000 1.509 134 G CA 0.165 45.081 45.100 -0.308 0.000 0.806 134 G HN 2.159 nan 8.290 nan 0.000 0.546 135 I N -1.917 118.556 120.570 -0.161 0.000 2.969 135 I HA 0.752 4.922 4.170 0.000 0.000 0.307 135 I C -0.762 175.328 176.117 -0.045 0.000 1.149 135 I CA -1.440 59.805 61.300 -0.092 0.000 1.008 135 I CB 2.185 40.179 38.000 -0.010 0.000 1.232 135 I HN 0.442 nan 8.210 nan 0.000 0.435 136 L N 3.903 125.126 121.223 -0.000 0.000 2.397 136 L HA 0.776 5.116 4.340 0.000 0.000 0.271 136 L C 0.230 177.149 176.870 0.081 0.000 1.148 136 L CA -0.139 54.725 54.840 0.039 0.000 0.825 136 L CB 1.252 43.343 42.059 0.053 0.000 1.117 136 L HN 0.943 nan 8.230 nan 0.000 0.456 137 A N 2.511 125.417 122.820 0.145 0.000 2.599 137 A HA 0.650 4.970 4.320 0.000 0.000 0.294 137 A C -1.240 176.580 177.584 0.392 0.000 1.055 137 A CA -0.531 51.651 52.037 0.242 0.000 0.683 137 A CB 1.584 20.739 19.000 0.258 0.000 1.278 137 A HN 0.512 nan 8.150 nan 0.000 0.412 138 V N -1.298 118.787 119.914 0.285 0.000 2.680 138 V HA 0.881 5.001 4.120 0.000 0.000 0.309 138 V C -3.040 172.951 176.094 -0.173 0.000 1.052 138 V CA -2.716 59.636 62.300 0.087 0.000 0.908 138 V CB 1.601 33.425 31.823 0.002 0.000 1.001 138 V HN 0.641 nan 8.190 nan 0.000 0.431 139 P HA 0.146 nan 4.420 nan 0.000 0.267 139 P C -0.050 176.989 177.300 -0.434 0.000 1.205 139 P CA 0.064 62.561 63.100 -1.005 0.000 0.765 139 P CB 0.613 31.598 31.700 -1.192 0.000 0.828 140 V N 3.355 123.082 119.914 -0.311 0.000 2.493 140 V HA 0.051 4.171 4.120 0.000 0.000 0.292 140 V C 1.556 177.559 176.094 -0.152 0.000 1.016 140 V CA 1.236 63.444 62.300 -0.154 0.000 1.097 140 V CB -0.141 31.631 31.823 -0.085 0.000 0.947 140 V HN 0.737 nan 8.190 nan 0.000 0.479 141 A N 4.043 126.793 122.820 -0.116 0.000 1.973 141 A HA 0.162 4.482 4.320 0.000 0.000 0.210 141 A C 0.845 178.389 177.584 -0.067 0.000 1.200 141 A CA 0.127 52.104 52.037 -0.100 0.000 0.707 141 A CB 0.025 18.969 19.000 -0.092 0.000 0.862 141 A HN 0.712 nan 8.150 nan 0.000 0.461 142 D N 0.601 120.970 120.400 -0.052 0.000 2.329 142 D HA 0.327 4.967 4.640 0.000 0.000 0.246 142 D C -0.108 176.173 176.300 -0.032 0.000 1.111 142 D CA 0.286 54.264 54.000 -0.036 0.000 0.941 142 D CB 0.621 41.404 40.800 -0.028 0.000 1.169 142 D HN 0.031 nan 8.370 nan 0.000 0.441 143 T N 1.124 115.663 114.554 -0.024 0.000 2.928 143 T HA 0.167 4.517 4.350 0.000 0.000 0.305 143 T C 0.403 175.094 174.700 -0.015 0.000 1.035 143 T CA -0.025 62.063 62.100 -0.019 0.000 1.145 143 T CB 0.141 69.000 68.868 -0.015 0.000 0.963 143 T HN 0.056 nan 8.240 nan 0.000 0.545 144 L N 4.047 125.263 121.223 -0.012 0.000 2.322 144 L HA 0.550 4.890 4.340 0.000 0.000 0.279 144 L C 0.325 177.192 176.870 -0.005 0.000 1.036 144 L CA -0.921 53.914 54.840 -0.008 0.000 0.807 144 L CB 0.981 43.037 42.059 -0.004 0.000 1.226 144 L HN 0.360 nan 8.230 nan 0.000 0.433 145 K N 2.822 123.220 120.400 -0.004 0.000 2.375 145 K HA 0.487 4.807 4.320 0.000 0.000 0.249 145 K C -1.010 175.589 176.600 -0.001 0.000 0.942 145 K CA -0.767 55.518 56.287 -0.003 0.000 0.806 145 K CB 2.773 35.271 32.500 -0.004 0.000 1.227 145 K HN 0.478 nan 8.250 nan 0.000 0.430 146 R N 0.851 121.351 120.500 -0.001 0.000 2.338 146 R HA 0.552 4.892 4.340 0.000 0.000 0.317 146 R C -0.990 175.310 176.300 -0.000 0.000 0.968 146 R CA -0.397 55.703 56.100 0.000 0.000 0.849 146 R CB 1.220 31.520 30.300 0.001 0.000 1.128 146 R HN 0.733 nan 8.270 nan 0.000 0.448 147 A N 3.558 126.378 122.820 -0.000 0.000 2.274 147 A HA 0.206 4.526 4.320 0.000 0.000 0.309 147 A C 0.309 177.893 177.584 -0.001 0.000 1.226 147 A CA -0.617 51.419 52.037 -0.001 0.000 0.853 147 A CB 1.382 20.381 19.000 -0.001 0.000 1.146 147 A HN 1.015 nan 8.150 nan 0.000 0.518 148 E N 1.725 121.924 120.200 -0.001 0.000 2.034 148 E HA 0.080 4.430 4.350 0.000 0.000 0.192 148 E C 0.555 177.154 176.600 -0.001 0.000 0.963 148 E CA 1.220 57.620 56.400 -0.001 0.000 0.831 148 E CB 0.279 29.978 29.700 -0.001 0.000 0.801 148 E HN 0.582 nan 8.360 nan 0.000 0.463 149 S N -1.189 114.510 115.700 -0.001 0.000 2.486 149 S HA 0.460 4.930 4.470 0.000 0.000 0.144 149 S C -0.019 174.580 174.600 -0.002 0.000 1.542 149 S CA 0.215 58.414 58.200 -0.001 0.000 1.262 149 S CB 0.221 63.421 63.200 -0.001 0.000 1.462 149 S HN 0.658 nan 8.310 nan 0.000 0.381 150 G N 2.063 110.862 108.800 -0.002 0.000 2.175 150 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 150 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 150 G C -0.219 174.680 174.900 -0.002 0.000 0.982 150 G CA 0.377 45.476 45.100 -0.002 0.000 0.641 150 G HN 0.687 nan 8.290 nan 0.000 0.527 151 Q N -0.571 119.228 119.800 -0.002 0.000 2.451 151 Q HA 0.704 5.044 4.340 0.000 0.000 0.281 151 Q C -0.293 175.706 176.000 -0.002 0.000 1.099 151 Q CA -1.234 54.568 55.803 -0.002 0.000 0.806 151 Q CB 2.007 30.744 28.738 -0.002 0.000 1.419 151 Q HN 0.275 nan 8.270 nan 0.000 0.427 152 I N 2.002 122.570 120.570 -0.002 0.000 2.505 152 I HA -0.048 4.122 4.170 0.000 0.000 0.287 152 I C 0.893 177.009 176.117 -0.002 0.000 1.104 152 I CA 0.277 61.575 61.300 -0.002 0.000 1.387 152 I CB 0.621 38.620 38.000 -0.003 0.000 1.404 152 I HN 0.787 nan 8.210 nan 0.000 0.528 153 S N 4.283 119.982 115.700 -0.001 0.000 2.511 153 S HA 0.567 5.038 4.470 0.000 0.000 0.214 153 S C 0.487 175.086 174.600 -0.001 0.000 0.997 153 S CA 0.050 58.249 58.200 -0.001 0.000 0.908 153 S CB 0.535 63.734 63.200 -0.000 0.000 0.803 153 S HN 0.759 nan 8.310 nan 0.000 0.504 154 A N 0.163 122.982 122.820 -0.001 0.000 2.544 154 A HA 0.651 4.971 4.320 0.000 0.000 0.291 154 A C -1.120 176.463 177.584 -0.001 0.000 1.055 154 A CA -0.686 51.350 52.037 -0.000 0.000 0.651 154 A CB 0.529 19.529 19.000 0.000 0.000 1.296 154 A HN 0.059 nan 8.150 nan 0.000 0.431 155 T N 1.197 115.751 114.554 -0.001 0.000 2.786 155 T HA 0.573 4.923 4.350 0.000 0.000 0.283 155 T C -0.275 174.425 174.700 -0.000 0.000 0.992 155 T CA -0.018 62.082 62.100 -0.001 0.000 0.954 155 T CB 0.970 69.837 68.868 -0.003 0.000 0.934 155 T HN 1.804 nan 8.240 nan 0.000 0.440 156 V N 1.772 121.686 119.914 0.000 0.000 2.539 156 V HA 0.553 4.673 4.120 0.000 0.000 0.292 156 V C 0.073 176.168 176.094 0.002 0.000 1.045 156 V CA -0.868 61.434 62.300 0.003 0.000 0.945 156 V CB 1.501 33.327 31.823 0.005 0.000 0.993 156 V HN 0.721 nan 8.190 nan 0.000 0.464 157 D N 4.248 124.651 120.400 0.005 0.000 2.458 157 D HA 0.095 4.735 4.640 0.000 0.000 0.243 157 D C 1.076 177.379 176.300 0.006 0.000 1.146 157 D CA 0.032 54.035 54.000 0.005 0.000 0.877 157 D CB 0.888 41.693 40.800 0.008 0.000 1.176 157 D HN 0.835 nan 8.370 nan 0.000 0.461 158 R N 2.209 122.708 120.500 -0.002 0.000 2.432 158 R HA 0.026 4.366 4.340 0.000 0.000 0.260 158 R C -0.101 176.195 176.300 -0.006 0.000 0.935 158 R CA -0.399 55.698 56.100 -0.006 0.000 1.080 158 R CB -0.833 29.455 30.300 -0.020 0.000 1.155 158 R HN 0.246 nan 8.270 nan 0.000 0.531 159 S N 0.240 115.943 115.700 0.004 0.000 2.509 159 S HA 0.341 4.811 4.470 0.000 0.000 0.287 159 S C 1.067 175.691 174.600 0.040 0.000 1.248 159 S CA 0.728 58.935 58.200 0.011 0.000 1.089 159 S CB 0.276 63.484 63.200 0.013 0.000 0.900 159 S HN 0.684 nan 8.310 nan 0.000 0.496 160 G N 3.183 112.016 108.800 0.055 0.000 2.179 160 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 160 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 160 G C -0.029 175.004 174.900 0.221 0.000 0.977 160 G CA 0.286 45.471 45.100 0.142 0.000 0.641 160 G HN 0.806 nan 8.290 nan 0.000 0.533 161 L N -0.538 120.758 121.223 0.121 0.000 2.312 161 L HA 0.693 5.033 4.340 0.000 0.000 0.281 161 L C 0.189 177.131 176.870 0.119 0.000 1.070 161 L CA -0.921 54.018 54.840 0.166 0.000 0.805 161 L CB 0.667 42.775 42.059 0.082 0.000 1.174 161 L HN 0.125 nan 8.230 nan 0.000 0.434 162 W N 1.235 122.540 121.300 0.008 0.000 2.689 162 W HA 0.500 5.161 4.660 0.000 0.000 0.340 162 W C -0.423 176.101 176.519 0.009 0.000 1.060 162 W CA -0.439 56.911 57.345 0.009 0.000 1.218 162 W CB 1.307 30.773 29.460 0.011 0.000 1.410 162 W HN 0.345 nan 8.180 nan 0.000 0.528 163 Q N 1.702 121.626 119.800 0.207 0.000 2.271 163 Q HA 0.668 5.009 4.340 0.000 0.000 0.258 163 Q C -0.141 175.952 176.000 0.154 0.000 0.936 163 Q CA -0.732 55.149 55.803 0.131 0.000 0.909 163 Q CB 1.806 30.581 28.738 0.063 0.000 1.253 163 Q HN 0.510 nan 8.270 nan 0.000 0.440 164 A N 2.995 125.886 122.820 0.118 0.000 2.354 164 A HA 0.358 4.678 4.320 0.000 0.000 0.269 164 A C -0.323 177.305 177.584 0.072 0.000 1.109 164 A CA -0.120 51.977 52.037 0.100 0.000 0.800 164 A CB 0.635 19.682 19.000 0.079 0.000 1.045 164 A HN 0.786 nan 8.150 nan 0.000 0.489 165 Q N -0.737 119.106 119.800 0.071 0.000 3.156 165 Q HA 0.709 5.049 4.340 0.000 0.000 0.301 165 Q C -0.323 175.707 176.000 0.050 0.000 1.026 165 Q CA -0.628 55.206 55.803 0.051 0.000 0.827 165 Q CB 1.895 30.671 28.738 0.063 0.000 1.490 165 Q HN 0.886 nan 8.270 nan 0.000 0.492 166 T N -2.398 112.189 114.554 0.054 0.000 2.865 166 T HA 0.620 4.970 4.350 0.000 0.000 0.294 166 T C -2.802 172.054 174.700 0.260 0.000 1.119 166 T CA -2.179 59.982 62.100 0.101 0.000 1.007 166 T CB 1.607 70.475 68.868 0.001 0.000 1.225 166 T HN 0.146 nan 8.240 nan 0.000 0.515 167 P HA 0.256 nan 4.420 nan 0.000 0.272 167 P C -0.857 176.495 177.300 0.086 0.000 1.230 167 P CA -0.399 62.853 63.100 0.254 0.000 0.788 167 P CB 0.257 32.072 31.700 0.192 0.000 0.949 168 Q N 1.253 121.089 119.800 0.059 0.000 2.425 168 Q HA 0.334 4.674 4.340 0.000 0.000 0.254 168 Q C -0.886 175.027 176.000 -0.146 0.000 1.032 168 Q CA -0.971 54.828 55.803 -0.007 0.000 0.798 168 Q CB 1.184 30.031 28.738 0.183 0.000 1.210 168 Q HN 0.298 nan 8.270 nan 0.000 0.491 169 L N 3.522 124.511 121.223 -0.389 0.000 2.283 169 L HA 0.515 4.855 4.340 0.000 0.000 0.287 169 L C -1.678 174.728 176.870 -0.773 0.000 1.073 169 L CA 0.212 54.812 54.840 -0.401 0.000 0.822 169 L CB -0.403 41.501 42.059 -0.259 0.000 1.186 169 L HN 0.357 nan 8.230 nan 0.000 0.436 170 F N 1.835 121.785 119.950 -0.001 0.000 2.613 170 F HA 0.463 4.991 4.527 0.000 0.000 0.314 170 F C 0.337 176.140 175.800 0.005 0.000 1.075 170 F CA -0.782 57.219 58.000 0.001 0.000 0.945 170 F CB 1.427 40.430 39.000 0.005 0.000 1.310 170 F HN 0.376 nan 8.300 nan 0.000 0.467 171 Q N 0.929 120.853 119.800 0.208 0.000 2.330 171 Q HA 0.212 4.552 4.340 0.000 0.000 0.279 171 Q C 0.944 177.017 176.000 0.123 0.000 1.024 171 Q CA 0.279 56.154 55.803 0.120 0.000 0.900 171 Q CB 1.449 30.244 28.738 0.095 0.000 1.221 171 Q HN 0.918 nan 8.270 nan 0.000 0.396 172 A N 3.583 126.455 122.820 0.087 0.000 1.917 172 A HA -0.200 4.120 4.320 0.000 0.000 0.219 172 A C 1.868 179.513 177.584 0.102 0.000 1.182 172 A CA 2.042 54.129 52.037 0.084 0.000 0.633 172 A CB -0.945 18.083 19.000 0.046 0.000 0.819 172 A HN 0.962 nan 8.150 nan 0.000 0.448 173 G N -0.260 108.593 108.800 0.088 0.000 2.421 173 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 173 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 173 G C 1.498 176.462 174.900 0.106 0.000 1.171 173 G CA 1.189 46.353 45.100 0.108 0.000 0.775 173 G HN 0.565 nan 8.290 nan 0.000 0.543 174 L N 0.090 121.360 121.223 0.079 0.000 2.012 174 L HA 0.021 4.361 4.340 0.000 0.000 0.210 174 L C 2.526 179.404 176.870 0.014 0.000 1.073 174 L CA 1.619 56.485 54.840 0.044 0.000 0.748 174 L CB -0.646 41.452 42.059 0.065 0.000 0.891 174 L HN 0.164 nan 8.230 nan 0.000 0.431 175 L N -0.626 120.631 121.223 0.056 0.000 2.042 175 L HA -0.246 4.094 4.340 0.000 0.000 0.210 175 L C 2.613 179.512 176.870 0.048 0.000 1.076 175 L CA 2.225 57.080 54.840 0.024 0.000 0.749 175 L CB -1.040 41.075 42.059 0.093 0.000 0.893 175 L HN 0.595 nan 8.230 nan 0.000 0.432 176 H N -0.732 118.336 119.070 -0.003 0.000 2.421 176 H HA -0.157 4.399 4.556 0.000 0.000 0.298 176 H C 2.456 177.775 175.328 -0.015 0.000 1.087 176 H CA 2.091 58.137 56.048 -0.002 0.000 1.330 176 H CB 0.064 29.832 29.762 0.009 0.000 1.388 176 H HN 0.298 nan 8.280 nan 0.000 0.526 177 R N -0.193 120.237 120.500 -0.117 0.000 2.062 177 R HA 0.014 4.354 4.340 0.000 0.000 0.229 177 R C 2.438 178.654 176.300 -0.140 0.000 1.128 177 R CA 1.207 57.209 56.100 -0.163 0.000 0.960 177 R CB -0.468 29.787 30.300 -0.074 0.000 0.855 177 R HN 0.334 nan 8.270 nan 0.000 0.432 178 A N 0.671 123.425 122.820 -0.110 0.000 1.978 178 A HA -0.100 4.220 4.320 0.000 0.000 0.220 178 A C 1.827 179.347 177.584 -0.106 0.000 1.170 178 A CA 1.213 53.180 52.037 -0.117 0.000 0.636 178 A CB -0.378 18.528 19.000 -0.157 0.000 0.810 178 A HN 0.380 nan 8.150 nan 0.000 0.448 179 L N -0.959 120.206 121.223 -0.097 0.000 2.685 179 L HA 0.202 4.542 4.340 0.000 0.000 0.233 179 L C 2.053 178.871 176.870 -0.088 0.000 1.173 179 L CA 0.269 55.066 54.840 -0.072 0.000 0.961 179 L CB 0.052 42.093 42.059 -0.030 0.000 1.217 179 L HN 0.357 nan 8.230 nan 0.000 0.478 180 A N 0.333 123.073 122.820 -0.134 0.000 2.235 180 A HA 0.517 4.837 4.320 0.000 0.000 0.208 180 A C 1.115 178.646 177.584 -0.088 0.000 1.172 180 A CA 0.782 52.731 52.037 -0.147 0.000 0.786 180 A CB -0.189 18.683 19.000 -0.214 0.000 0.804 180 A HN 0.489 nan 8.150 nan 0.000 0.479 187 I N 2.616 123.175 120.570 -0.018 0.000 2.588 187 I HA 0.207 4.377 4.170 0.000 0.000 0.283 187 I C 1.923 178.032 176.117 -0.013 0.000 1.119 187 I CA 0.615 61.903 61.300 -0.020 0.000 1.419 187 I CB 1.638 39.621 38.000 -0.029 0.000 1.394 187 I HN 0.277 nan 8.210 nan 0.000 0.562 188 T N 1.719 116.267 114.554 -0.010 0.000 3.401 188 T HA 0.092 4.443 4.350 0.000 0.000 0.225 188 T C 0.295 174.995 174.700 0.000 0.000 0.961 188 T CA -0.181 61.918 62.100 -0.003 0.000 1.429 188 T CB -0.187 68.683 68.868 0.002 0.000 1.213 188 T HN 0.620 nan 8.240 nan 0.000 0.440 189 D N 1.008 121.412 120.400 0.007 0.000 2.478 189 D HA 0.303 4.944 4.640 0.000 0.000 0.263 189 D C 0.752 177.058 176.300 0.010 0.000 1.153 189 D CA -0.641 53.371 54.000 0.019 0.000 1.038 189 D CB 0.740 41.563 40.800 0.039 0.000 1.120 189 D HN 0.129 nan 8.370 nan 0.000 0.564 190 E N -0.152 120.068 120.200 0.034 0.000 2.150 190 E HA -0.018 4.332 4.350 0.000 0.000 0.193 190 E C 1.918 178.452 176.600 -0.110 0.000 0.985 190 E CA 1.699 58.091 56.400 -0.014 0.000 0.814 190 E CB -0.618 29.131 29.700 0.081 0.000 0.752 190 E HN 0.560 nan 8.360 nan 0.000 0.466 191 A N 0.908 123.754 122.820 0.042 0.000 1.908 191 A HA -0.240 4.080 4.320 0.000 0.000 0.218 191 A C 2.332 179.870 177.584 -0.078 0.000 1.181 191 A CA 2.160 54.208 52.037 0.017 0.000 0.627 191 A CB -0.949 18.152 19.000 0.169 0.000 0.818 191 A HN 0.360 nan 8.150 nan 0.000 0.445 192 S N 0.090 115.765 115.700 -0.041 0.000 2.399 192 S HA 0.027 4.497 4.470 0.000 0.000 0.231 192 S C 2.013 176.567 174.600 -0.078 0.000 1.022 192 S CA 1.417 59.591 58.200 -0.044 0.000 0.983 192 S CB -0.559 62.629 63.200 -0.020 0.000 0.803 192 S HN 0.920 nan 8.310 nan 0.000 0.480 193 A N 0.976 123.729 122.820 -0.111 0.000 1.968 193 A HA 0.205 4.525 4.320 0.000 0.000 0.217 193 A C 2.355 179.835 177.584 -0.173 0.000 1.169 193 A CA 1.254 53.215 52.037 -0.125 0.000 0.638 193 A CB -0.814 18.114 19.000 -0.121 0.000 0.812 193 A HN 0.464 nan 8.150 nan 0.000 0.446 194 V N 0.090 119.840 119.914 -0.273 0.000 2.453 194 V HA -0.216 3.904 4.120 0.000 0.000 0.247 194 V C 2.306 178.299 176.094 -0.167 0.000 1.048 194 V CA 2.094 64.206 62.300 -0.313 0.000 1.049 194 V CB -0.722 30.717 31.823 -0.640 0.000 0.672 194 V HN 0.633 nan 8.190 nan 0.000 0.457 195 E N 0.089 120.216 120.200 -0.122 0.000 2.118 195 E HA -0.230 4.120 4.350 0.000 0.000 0.195 195 E C 2.173 178.740 176.600 -0.055 0.000 0.992 195 E CA 1.103 57.464 56.400 -0.064 0.000 0.804 195 E CB -0.146 29.529 29.700 -0.041 0.000 0.741 195 E HN 0.565 nan 8.360 nan 0.000 0.458 196 K N 0.135 120.497 120.400 -0.064 0.000 2.280 196 K HA -0.111 4.210 4.320 0.000 0.000 0.202 196 K C 1.468 178.038 176.600 -0.050 0.000 1.047 196 K CA 0.523 56.779 56.287 -0.051 0.000 0.942 196 K CB 0.088 32.556 32.500 -0.053 0.000 0.739 196 K HN 0.058 nan 8.250 nan 0.000 0.457 197 L N -0.377 120.809 121.223 -0.061 0.000 2.492 197 L HA 0.067 4.407 4.340 0.000 0.000 0.223 197 L C 1.315 178.163 176.870 -0.036 0.000 1.132 197 L CA 1.283 56.092 54.840 -0.051 0.000 0.850 197 L CB -0.301 41.721 42.059 -0.062 0.000 0.966 197 L HN 0.467 nan 8.230 nan 0.000 0.454 198 G N -1.526 107.255 108.800 -0.033 0.000 2.154 198 G HA2 -0.180 3.780 3.960 0.000 0.000 0.186 198 G HA3 -0.180 3.780 3.960 0.000 0.000 0.186 198 G C 0.103 174.994 174.900 -0.016 0.000 1.000 198 G CA 0.017 45.105 45.100 -0.021 0.000 0.664 198 G HN 0.074 nan 8.290 nan 0.000 0.513 199 V N 0.974 120.876 119.914 -0.020 0.000 2.617 199 V HA 0.616 4.737 4.120 0.000 0.000 0.298 199 V C 0.684 176.781 176.094 0.004 0.000 1.048 199 V CA -0.696 61.602 62.300 -0.003 0.000 0.964 199 V CB 1.639 33.462 31.823 0.000 0.000 1.004 199 V HN 0.275 nan 8.190 nan 0.000 0.466 200 R N 3.584 124.092 120.500 0.015 0.000 2.396 200 R HA 0.349 4.689 4.340 0.000 0.000 0.292 200 R C -2.601 173.715 176.300 0.027 0.000 1.240 200 R CA -1.593 54.513 56.100 0.010 0.000 1.270 200 R CB 1.037 31.333 30.300 -0.007 0.000 1.108 200 R HN 0.502 nan 8.270 nan 0.000 0.573 201 P HA -0.013 nan 4.420 nan 0.000 0.269 201 P C -0.040 177.257 177.300 -0.004 0.000 1.217 201 P CA -0.092 63.074 63.100 0.110 0.000 0.783 201 P CB 0.691 32.560 31.700 0.282 0.000 0.898 202 L N 1.260 122.454 121.223 -0.049 0.000 2.436 202 L HA 0.234 4.574 4.340 0.000 0.000 0.265 202 L C 0.465 177.235 176.870 -0.166 0.000 1.168 202 L CA -0.320 54.455 54.840 -0.109 0.000 0.815 202 L CB -0.016 41.982 42.059 -0.101 0.000 1.109 202 L HN 0.190 nan 8.230 nan 0.000 0.462 203 L N 3.945 125.009 121.223 -0.265 0.000 2.277 203 L HA 0.413 4.754 4.340 0.000 0.000 0.284 203 L C -0.576 176.105 176.870 -0.314 0.000 1.028 203 L CA -0.310 54.290 54.840 -0.400 0.000 0.835 203 L CB 1.177 42.729 42.059 -0.844 0.000 1.215 203 L HN 0.436 nan 8.230 nan 0.000 0.425 204 I N 2.725 123.202 120.570 -0.155 0.000 2.359 204 I HA 0.168 4.338 4.170 0.000 0.000 0.294 204 I C 0.338 176.484 176.117 0.047 0.000 0.987 204 I CA -0.466 60.800 61.300 -0.057 0.000 1.225 204 I CB 1.624 39.595 38.000 -0.049 0.000 1.366 204 I HN 0.479 nan 8.210 nan 0.000 0.466 205 Q N 4.000 123.869 119.800 0.115 0.000 2.308 205 Q HA 0.158 4.499 4.340 0.000 0.000 0.313 205 Q C 0.437 176.512 176.000 0.125 0.000 1.075 205 Q CA 0.838 56.758 55.803 0.194 0.000 0.995 205 Q CB 0.656 29.487 28.738 0.155 0.000 1.107 205 Q HN 0.806 nan 8.270 nan 0.000 0.380 206 G N 2.747 111.633 108.800 0.144 0.000 2.928 206 G HA2 0.292 4.252 3.960 0.000 0.000 0.163 206 G HA3 0.292 4.252 3.960 0.000 0.000 0.163 206 G C -0.799 174.137 174.900 0.061 0.000 1.573 206 G CA 0.183 45.339 45.100 0.092 0.000 1.084 206 G HN 0.735 nan 8.290 nan 0.000 0.569 207 D N -2.870 117.558 120.400 0.046 0.000 2.787 207 D HA 0.350 4.990 4.640 0.000 0.000 0.215 207 D C 0.843 177.153 176.300 0.017 0.000 1.246 207 D CA 0.073 54.088 54.000 0.025 0.000 0.798 207 D CB 1.563 42.374 40.800 0.018 0.000 1.649 207 D HN 0.407 nan 8.370 nan 0.000 0.507 208 A N 3.177 126.001 122.820 0.005 0.000 2.024 208 A HA -0.144 4.176 4.320 0.000 0.000 0.220 208 A C 1.782 179.364 177.584 -0.002 0.000 1.164 208 A CA 1.331 53.368 52.037 -0.001 0.000 0.643 208 A CB -0.128 18.868 19.000 -0.007 0.000 0.806 208 A HN 0.565 nan 8.150 nan 0.000 0.451 209 R N -0.601 119.896 120.500 -0.004 0.000 2.276 209 R HA 0.015 4.355 4.340 0.000 0.000 0.203 209 R C 0.869 177.166 176.300 -0.005 0.000 1.017 209 R CA 0.564 56.657 56.100 -0.011 0.000 1.010 209 R CB -0.229 30.060 30.300 -0.018 0.000 0.900 209 R HN 0.429 nan 8.270 nan 0.000 0.469 210 N N 1.626 120.331 118.700 0.009 0.000 2.683 210 N HA 0.002 4.742 4.740 0.000 0.000 0.256 210 N C -0.284 175.237 175.510 0.018 0.000 1.270 210 N CA -0.079 52.986 53.050 0.025 0.000 0.954 210 N CB -0.192 38.321 38.487 0.044 0.000 1.289 210 N HN 0.216 nan 8.380 nan 0.000 0.508 211 L N -2.256 118.969 121.223 0.004 0.000 2.472 211 L HA 0.382 4.722 4.340 0.000 0.000 0.260 211 L C 0.327 177.191 176.870 -0.009 0.000 1.209 211 L CA -0.620 54.219 54.840 -0.003 0.000 0.817 211 L CB 0.617 42.673 42.059 -0.006 0.000 1.106 211 L HN -0.035 nan 8.230 nan 0.000 0.479 212 K N 2.308 122.699 120.400 -0.016 0.000 2.339 212 K HA 0.359 4.679 4.320 0.000 0.000 0.264 212 K C -1.054 175.533 176.600 -0.022 0.000 0.986 212 K CA -0.881 55.389 56.287 -0.028 0.000 0.866 212 K CB 1.497 33.975 32.500 -0.037 0.000 1.103 212 K HN 0.626 nan 8.250 nan 0.000 0.441 213 L N 5.756 126.966 121.223 -0.022 0.000 2.407 213 L HA 0.155 4.495 4.340 0.000 0.000 0.282 213 L C 0.465 177.323 176.870 -0.021 0.000 1.110 213 L CA 1.041 55.870 54.840 -0.017 0.000 0.863 213 L CB 0.365 42.414 42.059 -0.017 0.000 1.207 213 L HN 0.890 nan 8.230 nan 0.000 0.454 214 T N 0.593 115.138 114.554 -0.015 0.000 3.010 214 T HA 0.197 4.547 4.350 0.000 0.000 0.253 214 T C 0.284 174.978 174.700 -0.010 0.000 0.939 214 T CA -0.072 62.018 62.100 -0.017 0.000 0.910 214 T CB 0.059 68.917 68.868 -0.017 0.000 1.226 214 T HN 0.586 nan 8.240 nan 0.000 0.508 215 Q N 0.776 120.574 119.800 -0.003 0.000 2.375 215 Q HA 0.526 4.866 4.340 0.000 0.000 0.271 215 Q C -2.657 173.348 176.000 0.009 0.000 1.074 215 Q CA -2.428 53.376 55.803 0.001 0.000 0.808 215 Q CB 2.181 30.920 28.738 0.001 0.000 1.327 215 Q HN -0.206 nan 8.270 nan 0.000 0.441 216 P HA -0.354 nan 4.420 nan 0.000 0.222 216 P C 1.299 178.618 177.300 0.030 0.000 1.155 216 P CA 1.876 64.987 63.100 0.018 0.000 0.890 216 P CB 0.195 31.901 31.700 0.011 0.000 0.790 217 Q N -0.732 119.082 119.800 0.024 0.000 2.096 217 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 217 Q C 1.537 177.575 176.000 0.063 0.000 0.993 217 Q CA 2.099 57.922 55.803 0.033 0.000 0.862 217 Q CB -0.426 28.323 28.738 0.018 0.000 0.915 217 Q HN 0.303 nan 8.270 nan 0.000 0.416 218 D N -0.202 120.225 120.400 0.045 0.000 2.219 218 D HA -0.111 4.529 4.640 0.000 0.000 0.205 218 D C 1.658 177.988 176.300 0.049 0.000 0.970 218 D CA 1.017 55.043 54.000 0.043 0.000 0.851 218 D CB -0.344 40.466 40.800 0.017 0.000 0.943 218 D HN 0.358 nan 8.370 nan 0.000 0.488 219 A N 0.666 123.518 122.820 0.053 0.000 1.927 219 A HA -0.281 4.039 4.320 0.000 0.000 0.220 219 A C 2.183 179.809 177.584 0.071 0.000 1.185 219 A CA 1.634 53.701 52.037 0.049 0.000 0.639 219 A CB -1.225 17.806 19.000 0.051 0.000 0.820 219 A HN 0.404 nan 8.150 nan 0.000 0.451 220 Y N 0.601 120.895 120.300 -0.010 0.000 2.145 220 Y HA -0.211 4.340 4.550 0.000 0.000 0.286 220 Y C 2.063 177.955 175.900 -0.013 0.000 1.145 220 Y CA 2.016 60.111 58.100 -0.009 0.000 1.148 220 Y CB -0.217 38.239 38.460 -0.007 0.000 0.981 220 Y HN 0.289 nan 8.280 nan 0.000 0.507 221 I N -0.697 119.833 120.570 -0.067 0.000 2.264 221 I HA -0.303 3.867 4.170 0.000 0.000 0.248 221 I C 2.147 178.166 176.117 -0.163 0.000 1.111 221 I CA 1.261 62.471 61.300 -0.150 0.000 1.382 221 I CB -0.696 37.294 38.000 -0.016 0.000 1.060 221 I HN 0.167 nan 8.210 nan 0.000 0.418 222 V N 1.179 121.029 119.914 -0.108 0.000 2.307 222 V HA -0.262 3.858 4.120 0.000 0.000 0.245 222 V C 2.677 178.686 176.094 -0.142 0.000 1.045 222 V CA 2.111 64.347 62.300 -0.108 0.000 1.024 222 V CB -0.838 30.939 31.823 -0.076 0.000 0.651 222 V HN 0.398 nan 8.190 nan 0.000 0.449 223 R N 0.425 120.842 120.500 -0.139 0.000 2.096 223 R HA -0.198 4.142 4.340 0.000 0.000 0.240 223 R C 1.991 178.189 176.300 -0.170 0.000 1.139 223 R CA 1.932 57.953 56.100 -0.131 0.000 0.952 223 R CB -0.950 29.296 30.300 -0.090 0.000 0.854 223 R HN 0.369 nan 8.270 nan 0.000 0.436 224 L N 0.217 121.279 121.223 -0.267 0.000 1.989 224 L HA -0.129 4.211 4.340 0.000 0.000 0.211 224 L C 2.368 179.142 176.870 -0.160 0.000 1.071 224 L CA 1.785 56.471 54.840 -0.255 0.000 0.749 224 L CB -0.614 41.211 42.059 -0.390 0.000 0.890 224 L HN 0.264 nan 8.230 nan 0.000 0.431 225 L N -1.367 119.769 121.223 -0.146 0.000 2.042 225 L HA -0.265 4.075 4.340 0.000 0.000 0.210 225 L C 2.393 179.206 176.870 -0.095 0.000 1.076 225 L CA 1.173 55.950 54.840 -0.105 0.000 0.749 225 L CB -0.498 41.505 42.059 -0.093 0.000 0.893 225 L HN 0.304 nan 8.230 nan 0.000 0.432 226 L N -1.031 120.120 121.223 -0.119 0.000 2.201 226 L HA -0.085 4.255 4.340 0.000 0.000 0.212 226 L C 0.722 177.553 176.870 -0.064 0.000 1.105 226 L CA 0.566 55.335 54.840 -0.118 0.000 0.775 226 L CB -0.384 41.543 42.059 -0.220 0.000 0.913 226 L HN 0.307 nan 8.230 nan 0.000 0.440 227 D N 0.000 120.365 120.400 -0.059 0.000 6.856 227 D HA 0.000 4.640 4.640 0.000 0.000 0.175 227 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 227 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683