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 2c1p_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRPGTSVKLS cKASGYSFTN YWMNWLRQRP GQGLDWIGMI DATA SEQUENCE PSDSETRLNQ KFKDKATLTV DRSSSTAYIQ PTSEDSAVYY cARDDYDGXA DATA SEQUENCE FWGQGTLVTV SAAKTTPPSV YPLAPGSAAQ TNSMVTLGcL VKGYFPAPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PRDC 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.043 176.094 -0.085 0.000 1.182 2 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 2 V CB 0.000 31.363 31.823 -0.767 0.000 1.184 3 Q N 2.891 122.653 119.800 -0.063 0.000 2.443 3 Q HA 0.565 4.905 4.340 -0.000 0.000 0.258 3 Q C -2.550 173.456 176.000 0.011 0.000 0.967 3 Q CA -0.657 55.147 55.803 0.002 0.000 0.951 3 Q CB 2.097 30.841 28.738 0.009 0.000 1.459 3 Q HN 0.772 nan 8.270 nan 0.000 0.415 4 L N 3.388 124.632 121.223 0.036 0.000 2.294 4 L HA 0.427 4.767 4.340 -0.000 0.000 0.283 4 L C -0.529 176.351 176.870 0.016 0.000 1.015 4 L CA -0.752 54.099 54.840 0.018 0.000 0.831 4 L CB 1.689 43.758 42.059 0.016 0.000 1.217 4 L HN 0.604 nan 8.230 nan 0.000 0.420 5 Q N 3.572 123.363 119.800 -0.015 0.000 2.377 5 Q HA 0.251 4.591 4.340 -0.000 0.000 0.249 5 Q C -0.884 175.114 176.000 -0.003 0.000 1.005 5 Q CA 0.009 55.808 55.803 -0.006 0.000 0.912 5 Q CB 0.917 29.637 28.738 -0.029 0.000 1.223 5 Q HN 0.452 nan 8.270 nan 0.000 0.459 6 Q N 1.480 121.300 119.800 0.033 0.000 2.222 6 Q HA 0.446 4.786 4.340 -0.000 0.000 0.252 6 Q C -0.223 175.809 176.000 0.053 0.000 0.926 6 Q CA -0.666 55.172 55.803 0.058 0.000 0.899 6 Q CB 1.492 30.289 28.738 0.098 0.000 1.250 6 Q HN 0.832 nan 8.270 nan 0.000 0.441 7 S N 0.399 116.134 115.700 0.060 0.000 2.589 7 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 7 S C 0.604 175.232 174.600 0.047 0.000 1.342 7 S CA -0.555 57.673 58.200 0.046 0.000 1.005 7 S CB 0.530 63.760 63.200 0.050 0.000 0.909 7 S HN 0.711 nan 8.310 nan 0.000 0.555 8 G N -0.070 108.751 108.800 0.035 0.000 2.667 8 G HA2 0.476 4.436 3.960 -0.000 0.000 0.250 8 G HA3 0.476 4.436 3.960 -0.000 0.000 0.250 8 G C 0.308 175.228 174.900 0.033 0.000 1.212 8 G CA -0.463 44.656 45.100 0.031 0.000 0.874 8 G HN 1.267 nan 8.290 nan 0.000 0.561 9 A N -0.161 122.678 122.820 0.032 0.000 2.555 9 A HA 0.436 4.756 4.320 -0.000 0.000 0.233 9 A C 0.340 177.945 177.584 0.035 0.000 1.060 9 A CA 0.586 52.645 52.037 0.037 0.000 0.759 9 A CB 0.319 19.339 19.000 0.033 0.000 0.995 9 A HN 0.662 nan 8.150 nan 0.000 0.506 10 E N 0.404 120.630 120.200 0.043 0.000 2.248 10 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 10 E C -1.365 175.277 176.600 0.070 0.000 0.877 10 E CA -0.432 55.992 56.400 0.040 0.000 0.759 10 E CB 1.539 31.245 29.700 0.010 0.000 1.182 10 E HN 0.588 nan 8.360 nan 0.000 0.418 11 L N 4.835 126.107 121.223 0.082 0.000 2.280 11 L HA 0.625 4.965 4.340 -0.000 0.000 0.287 11 L C -1.424 175.505 176.870 0.099 0.000 1.023 11 L CA -0.804 54.120 54.840 0.140 0.000 0.819 11 L CB 0.924 43.085 42.059 0.171 0.000 1.212 11 L HN 0.376 nan 8.230 nan 0.000 0.420 12 V N 4.853 124.821 119.914 0.090 0.000 2.540 12 V HA 0.525 4.645 4.120 -0.000 0.000 0.302 12 V C -0.058 176.052 176.094 0.027 0.000 1.035 12 V CA -0.955 61.370 62.300 0.041 0.000 0.873 12 V CB 1.752 33.582 31.823 0.011 0.000 0.992 12 V HN 0.673 nan 8.190 nan 0.000 0.428 13 R N 4.906 125.412 120.500 0.010 0.000 2.442 13 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 13 R C -2.441 173.848 176.300 -0.020 0.000 1.069 13 R CA -2.116 53.976 56.100 -0.012 0.000 1.022 13 R CB 0.725 31.018 30.300 -0.012 0.000 0.976 13 R HN 0.447 nan 8.270 nan 0.000 0.443 14 P HA -0.045 nan 4.420 nan 0.000 0.266 14 P C 0.569 177.855 177.300 -0.024 0.000 1.195 14 P CA 0.516 63.599 63.100 -0.029 0.000 0.768 14 P CB 0.558 32.233 31.700 -0.041 0.000 0.838 15 G N 1.469 110.257 108.800 -0.020 0.000 2.179 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 15 G C 0.605 175.493 174.900 -0.019 0.000 0.977 15 G CA 0.887 45.975 45.100 -0.019 0.000 0.641 15 G HN 0.807 nan 8.290 nan 0.000 0.533 16 T N -1.967 112.575 114.554 -0.020 0.000 3.130 16 T HA 0.750 5.100 4.350 -0.000 0.000 0.206 16 T C 0.792 175.476 174.700 -0.027 0.000 0.785 16 T CA 1.249 63.337 62.100 -0.021 0.000 1.861 16 T CB 0.839 69.696 68.868 -0.019 0.000 2.815 16 T HN 1.899 nan 8.240 nan 0.000 0.379 17 S N -1.476 114.204 115.700 -0.032 0.000 2.611 17 S HA 0.688 5.158 4.470 -0.000 0.000 0.268 17 S C -1.491 173.075 174.600 -0.056 0.000 1.156 17 S CA -0.545 57.627 58.200 -0.046 0.000 0.817 17 S CB 1.560 64.732 63.200 -0.047 0.000 1.122 17 S HN 1.375 nan 8.310 nan 0.000 0.466 18 V N 0.268 120.133 119.914 -0.082 0.000 3.098 18 V HA 0.786 4.906 4.120 -0.000 0.000 0.294 18 V C -1.993 174.026 176.094 -0.125 0.000 1.351 18 V CA -0.499 61.745 62.300 -0.093 0.000 0.999 18 V CB 2.132 33.893 31.823 -0.103 0.000 1.104 18 V HN 1.206 nan 8.190 nan 0.000 0.438 19 K N 5.575 125.916 120.400 -0.099 0.000 2.507 19 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 19 K C -1.712 174.862 176.600 -0.045 0.000 0.943 19 K CA -0.653 55.580 56.287 -0.091 0.000 0.808 19 K CB 1.620 34.084 32.500 -0.059 0.000 1.142 19 K HN 0.709 nan 8.250 nan 0.000 0.426 20 L N 2.221 123.386 121.223 -0.096 0.000 2.334 20 L HA 0.569 4.909 4.340 -0.000 0.000 0.270 20 L C 0.072 176.981 176.870 0.064 0.000 1.018 20 L CA -0.958 53.861 54.840 -0.035 0.000 0.811 20 L CB 1.862 43.852 42.059 -0.116 0.000 1.271 20 L HN 0.722 nan 8.230 nan 0.000 0.443 21 S N -0.386 115.370 115.700 0.092 0.000 2.638 21 S HA 0.678 5.147 4.470 -0.000 0.000 0.302 21 S C -0.852 173.801 174.600 0.088 0.000 1.096 21 S CA -0.808 57.356 58.200 -0.059 0.000 0.953 21 S CB 2.017 65.081 63.200 -0.226 0.000 1.107 21 S HN 0.775 nan 8.310 nan 0.000 0.503 22 c N 2.221 120.808 118.600 -0.022 0.000 2.781 22 c HA 0.600 5.170 4.570 -0.000 0.000 0.348 22 c C -0.682 173.316 174.090 -0.154 0.000 1.051 22 c CA -0.538 55.774 56.329 -0.029 0.000 1.347 22 c CB -0.327 42.137 42.510 -0.076 0.000 1.846 22 c HN 1.079 nan 8.230 nan 0.000 0.473 23 K N 4.548 124.849 120.400 -0.164 0.000 2.248 23 K HA 0.697 5.017 4.320 -0.000 0.000 0.281 23 K C 0.176 176.654 176.600 -0.203 0.000 1.054 23 K CA 0.009 56.154 56.287 -0.236 0.000 0.903 23 K CB 1.116 33.504 32.500 -0.186 0.000 1.077 23 K HN 0.868 nan 8.250 nan 0.000 0.474 24 A N 2.774 125.412 122.820 -0.305 0.000 2.282 24 A HA 0.624 4.944 4.320 -0.000 0.000 0.319 24 A C -0.804 176.617 177.584 -0.271 0.000 1.121 24 A CA -0.454 51.462 52.037 -0.201 0.000 0.836 24 A CB 0.909 19.849 19.000 -0.101 0.000 1.146 24 A HN 0.832 nan 8.150 nan 0.000 0.494 25 S N -0.805 114.783 115.700 -0.187 0.000 2.543 25 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 25 S C 0.180 174.727 174.600 -0.089 0.000 1.149 25 S CA 0.269 58.364 58.200 -0.175 0.000 0.866 25 S CB 0.991 64.122 63.200 -0.115 0.000 1.111 25 S HN 2.666 nan 8.310 nan 0.000 0.457 26 G N 0.389 109.140 108.800 -0.081 0.000 2.179 26 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.220 26 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.220 26 G C -0.299 174.646 174.900 0.076 0.000 0.990 26 G CA 0.735 45.832 45.100 -0.005 0.000 0.646 26 G HN 2.213 nan 8.290 nan 0.000 0.517 27 Y N -1.334 118.922 120.300 -0.072 0.000 2.725 27 Y HA 0.774 5.324 4.550 -0.000 0.000 0.333 27 Y C -0.125 175.819 175.900 0.073 0.000 1.242 27 Y CA -0.817 57.272 58.100 -0.020 0.000 1.059 27 Y CB 0.788 39.175 38.460 -0.122 0.000 1.306 27 Y HN 0.532 nan 8.280 nan 0.000 0.454 28 S N 2.141 117.966 115.700 0.208 0.000 2.430 28 S HA 0.105 4.575 4.470 -0.000 0.000 0.282 28 S C 0.631 175.295 174.600 0.106 0.000 1.186 28 S CA -0.474 57.792 58.200 0.111 0.000 1.060 28 S CB -0.570 62.734 63.200 0.173 0.000 0.966 28 S HN 0.651 nan 8.310 nan 0.000 0.501 29 F N 5.088 124.846 119.950 -0.321 0.000 2.091 29 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 29 F C 2.537 178.355 175.800 0.029 0.000 1.103 29 F CA 2.388 60.239 58.000 -0.248 0.000 1.228 29 F CB -0.994 37.861 39.000 -0.242 0.000 0.984 29 F HN 0.692 nan 8.300 nan 0.000 0.477 30 T N -2.292 112.203 114.554 -0.098 0.000 3.215 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.254 30 T C 1.300 175.883 174.700 -0.195 0.000 1.149 30 T CA 0.551 62.515 62.100 -0.227 0.000 1.042 30 T CB -0.606 68.186 68.868 -0.127 0.000 0.966 30 T HN 0.199 nan 8.240 nan 0.000 0.534 31 N N 0.348 118.983 118.700 -0.109 0.000 2.299 31 N HA 0.190 4.930 4.740 -0.000 0.000 0.187 31 N C -0.998 174.105 175.510 -0.677 0.000 1.099 31 N CA 0.215 53.045 53.050 -0.367 0.000 0.867 31 N CB 0.339 38.571 38.487 -0.426 0.000 0.974 31 N HN 0.540 nan 8.380 nan 0.000 0.477 32 Y N -1.752 118.523 120.300 -0.041 0.000 2.571 32 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 32 Y C -0.653 175.201 175.900 -0.077 0.000 1.076 32 Y CA -1.550 56.528 58.100 -0.037 0.000 1.029 32 Y CB 0.237 38.668 38.460 -0.047 0.000 1.308 32 Y HN -0.161 nan 8.280 nan 0.000 0.461 33 W N 2.732 124.089 121.300 0.095 0.000 2.181 33 W HA 0.403 5.063 4.660 -0.000 0.000 0.335 33 W C 0.094 176.626 176.519 0.021 0.000 1.310 33 W CA -0.076 57.296 57.345 0.045 0.000 1.226 33 W CB 0.432 29.938 29.460 0.075 0.000 1.155 33 W HN 0.309 nan 8.180 nan 0.000 0.565 34 M N 4.530 124.270 119.600 0.233 0.000 2.149 34 M HA 0.322 4.802 4.480 -0.000 0.000 0.342 34 M C -0.740 175.589 176.300 0.048 0.000 1.068 34 M CA -0.261 55.085 55.300 0.076 0.000 0.991 34 M CB 0.362 32.992 32.600 0.049 0.000 1.596 34 M HN 0.325 nan 8.290 nan 0.000 0.439 35 N N 3.410 122.051 118.700 -0.098 0.000 2.489 35 N HA 0.424 5.164 4.740 -0.000 0.000 0.284 35 N C -1.700 173.548 175.510 -0.436 0.000 1.158 35 N CA -0.086 52.900 53.050 -0.106 0.000 0.965 35 N CB 1.166 39.677 38.487 0.040 0.000 1.195 35 N HN 0.659 nan 8.380 nan 0.000 0.506 36 W N 1.348 122.479 121.300 -0.281 0.000 2.683 36 W HA 0.472 5.132 4.660 -0.000 0.000 0.329 36 W C -0.572 175.742 176.519 -0.342 0.000 1.037 36 W CA -0.540 56.654 57.345 -0.252 0.000 1.232 36 W CB 1.131 30.460 29.460 -0.218 0.000 1.390 36 W HN 0.044 nan 8.180 nan 0.000 0.465 37 L N 2.559 123.811 121.223 0.049 0.000 2.279 37 L HA 0.692 5.032 4.340 -0.000 0.000 0.262 37 L C -0.300 176.626 176.870 0.093 0.000 1.019 37 L CA -1.395 53.477 54.840 0.053 0.000 0.823 37 L CB 2.101 44.232 42.059 0.121 0.000 1.358 37 L HN 0.506 nan 8.230 nan 0.000 0.432 38 R N 0.858 121.377 120.500 0.033 0.000 2.725 38 R HA 0.490 4.830 4.340 -0.000 0.000 0.277 38 R C -1.430 174.897 176.300 0.044 0.000 0.987 38 R CA -0.530 55.475 56.100 -0.160 0.000 0.901 38 R CB 2.269 32.355 30.300 -0.356 0.000 1.207 38 R HN 0.720 nan 8.270 nan 0.000 0.463 39 Q N 3.561 123.365 119.800 0.006 0.000 2.589 39 Q HA 0.315 4.654 4.340 -0.000 0.000 0.245 39 Q C -1.190 174.835 176.000 0.043 0.000 0.931 39 Q CA -0.623 55.245 55.803 0.107 0.000 0.730 39 Q CB 1.189 30.086 28.738 0.264 0.000 1.315 39 Q HN 0.564 nan 8.270 nan 0.000 0.469 40 R N 2.762 123.288 120.500 0.043 0.000 2.679 40 R HA 0.268 4.608 4.340 -0.000 0.000 0.269 40 R C -2.248 174.093 176.300 0.069 0.000 1.076 40 R CA -1.569 54.562 56.100 0.051 0.000 1.160 40 R CB 0.031 30.367 30.300 0.059 0.000 1.054 40 R HN 0.434 nan 8.270 nan 0.000 0.507 41 P HA -0.131 nan 4.420 nan 0.000 0.252 41 P C 0.353 177.696 177.300 0.071 0.000 1.147 41 P CA 1.468 64.617 63.100 0.081 0.000 0.779 41 P CB 0.091 31.840 31.700 0.082 0.000 0.733 42 G N 1.554 110.398 108.800 0.074 0.000 2.200 42 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.267 42 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.267 42 G C 0.450 175.384 174.900 0.056 0.000 0.993 42 G CA 0.066 45.204 45.100 0.063 0.000 0.701 42 G HN 0.500 nan 8.290 nan 0.000 0.524 43 Q N -0.311 119.527 119.800 0.062 0.000 2.239 43 Q HA 0.650 4.990 4.340 -0.000 0.000 0.193 43 Q C 1.236 177.275 176.000 0.064 0.000 1.004 43 Q CA 0.232 56.071 55.803 0.059 0.000 1.040 43 Q CB 0.765 29.541 28.738 0.063 0.000 1.149 43 Q HN 0.371 nan 8.270 nan 0.000 0.535 44 G N -0.424 108.416 108.800 0.067 0.000 2.509 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.269 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.269 44 G C -0.695 174.265 174.900 0.101 0.000 1.416 44 G CA -0.530 44.612 45.100 0.070 0.000 1.052 44 G HN 0.374 nan 8.290 nan 0.000 0.542 45 L N 0.042 121.332 121.223 0.112 0.000 2.325 45 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 45 L C -0.754 176.227 176.870 0.186 0.000 1.054 45 L CA -0.610 54.329 54.840 0.165 0.000 0.804 45 L CB 1.711 43.880 42.059 0.184 0.000 1.200 45 L HN 0.297 nan 8.230 nan 0.000 0.436 46 D N 1.328 121.852 120.400 0.207 0.000 2.757 46 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 46 D C -1.462 174.971 176.300 0.221 0.000 1.168 46 D CA -0.375 53.769 54.000 0.241 0.000 0.870 46 D CB 2.251 43.224 40.800 0.289 0.000 1.411 46 D HN 0.323 nan 8.370 nan 0.000 0.525 47 W N 4.655 125.996 121.300 0.068 0.000 2.335 47 W HA 0.307 4.967 4.660 -0.000 0.000 0.306 47 W C 0.466 176.936 176.519 -0.082 0.000 1.216 47 W CA -0.370 56.976 57.345 0.001 0.000 1.237 47 W CB 0.415 29.888 29.460 0.022 0.000 1.243 47 W HN 0.439 nan 8.180 nan 0.000 0.493 48 I N 4.735 124.877 120.570 -0.713 0.000 2.339 48 I HA 0.273 4.442 4.170 -0.000 0.000 0.245 48 I C 1.494 177.035 176.117 -0.959 0.000 1.096 48 I CA 1.136 61.845 61.300 -0.984 0.000 1.408 48 I CB -0.480 36.983 38.000 -0.895 0.000 1.092 48 I HN 0.581 nan 8.210 nan 0.000 0.423 49 G N 0.657 108.540 108.800 -1.528 0.000 2.317 49 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 49 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 49 G C -1.324 173.095 174.900 -0.801 0.000 1.287 49 G CA -0.447 43.755 45.100 -1.495 0.000 0.850 49 G HN 0.070 nan 8.290 nan 0.000 0.515 50 M N -0.920 118.598 119.600 -0.136 0.000 2.569 50 M HA 0.889 5.369 4.480 -0.000 0.000 0.279 50 M C -1.145 175.414 176.300 0.431 0.000 1.253 50 M CA -0.939 54.507 55.300 0.244 0.000 0.867 50 M CB 2.499 35.354 32.600 0.424 0.000 1.727 50 M HN 0.859 nan 8.290 nan 0.000 0.467 51 I N 0.447 121.302 120.570 0.475 0.000 4.020 51 I HA 0.683 4.853 4.170 -0.000 0.000 0.256 51 I C -2.302 173.894 176.117 0.132 0.000 1.058 51 I CA -1.615 59.900 61.300 0.358 0.000 1.397 51 I CB 2.969 41.109 38.000 0.233 0.000 1.298 51 I HN 0.706 nan 8.210 nan 0.000 0.416 52 P HA 0.132 nan 4.420 nan 0.000 0.346 52 P C 0.710 177.856 177.300 -0.257 0.000 1.293 52 P CA 0.337 63.195 63.100 -0.403 0.000 1.233 52 P CB 0.838 31.930 31.700 -1.013 0.000 1.622 53 S N 1.577 117.106 115.700 -0.285 0.000 2.371 53 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 53 S C 1.216 175.735 174.600 -0.134 0.000 1.029 53 S CA 1.752 59.836 58.200 -0.192 0.000 0.978 53 S CB -1.039 62.031 63.200 -0.218 0.000 0.833 53 S HN 0.106 nan 8.310 nan 0.000 0.466 54 D N -1.373 118.934 120.400 -0.154 0.000 2.539 54 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 54 D C 0.137 176.397 176.300 -0.067 0.000 1.256 54 D CA 0.274 54.218 54.000 -0.092 0.000 0.810 54 D CB -0.295 40.453 40.800 -0.086 0.000 1.090 54 D HN 0.181 nan 8.370 nan 0.000 0.519 55 S N -0.357 115.292 115.700 -0.085 0.000 3.587 55 S HA -0.234 4.235 4.470 -0.000 0.000 0.337 55 S C 0.153 174.755 174.600 0.002 0.000 1.119 55 S CA 0.797 58.981 58.200 -0.026 0.000 0.976 55 S CB -1.475 61.733 63.200 0.015 0.000 0.922 55 S HN 0.585 nan 8.310 nan 0.000 0.503 56 E N 2.110 122.286 120.200 -0.040 0.000 2.354 56 E HA 0.498 4.848 4.350 -0.000 0.000 0.269 56 E C 0.405 177.133 176.600 0.212 0.000 1.036 56 E CA 0.546 56.983 56.400 0.061 0.000 0.876 56 E CB 0.700 30.415 29.700 0.025 0.000 1.009 56 E HN 0.434 nan 8.360 nan 0.000 0.416 57 T N 2.254 116.969 114.554 0.268 0.000 2.912 57 T HA 0.696 5.046 4.350 -0.000 0.000 0.299 57 T C -0.712 174.149 174.700 0.269 0.000 1.052 57 T CA -1.230 61.056 62.100 0.310 0.000 0.996 57 T CB 1.228 70.204 68.868 0.180 0.000 1.070 57 T HN 0.244 nan 8.240 nan 0.000 0.465 58 R N 2.584 123.236 120.500 0.252 0.000 2.435 58 R HA 0.527 4.867 4.340 -0.000 0.000 0.308 58 R C -1.126 175.275 176.300 0.169 0.000 0.975 58 R CA -0.646 55.565 56.100 0.185 0.000 0.867 58 R CB 1.427 31.794 30.300 0.112 0.000 1.171 58 R HN 0.712 nan 8.270 nan 0.000 0.470 59 L N 2.033 123.337 121.223 0.135 0.000 2.334 59 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 59 L C 0.533 177.517 176.870 0.189 0.000 1.014 59 L CA -0.980 53.902 54.840 0.070 0.000 0.815 59 L CB 1.739 43.839 42.059 0.068 0.000 1.268 59 L HN 0.448 nan 8.230 nan 0.000 0.428 60 N N 1.987 120.809 118.700 0.204 0.000 2.452 60 N HA -0.060 4.680 4.740 -0.000 0.000 0.266 60 N C 0.630 176.306 175.510 0.276 0.000 1.209 60 N CA 0.220 53.493 53.050 0.372 0.000 0.929 60 N CB 1.389 40.172 38.487 0.493 0.000 1.063 60 N HN 0.523 nan 8.380 nan 0.000 0.472 61 Q N 2.897 122.815 119.800 0.197 0.000 2.308 61 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 61 Q C 1.448 177.497 176.000 0.083 0.000 0.985 61 Q CA 1.361 57.238 55.803 0.123 0.000 0.881 61 Q CB -0.125 28.665 28.738 0.087 0.000 0.917 61 Q HN 0.728 nan 8.270 nan 0.000 0.443 62 K N -1.115 119.332 120.400 0.078 0.000 2.360 62 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 62 K C 0.281 176.683 176.600 -0.331 0.000 1.046 62 K CA 0.897 57.110 56.287 -0.125 0.000 0.945 62 K CB 0.057 32.456 32.500 -0.168 0.000 0.750 62 K HN 0.194 nan 8.250 nan 0.000 0.464 63 F N 0.690 120.660 119.950 0.032 0.000 2.706 63 F HA 0.189 4.716 4.527 -0.000 0.000 0.313 63 F C 1.396 177.197 175.800 0.002 0.000 1.096 63 F CA -0.491 57.517 58.000 0.014 0.000 1.219 63 F CB 0.522 39.522 39.000 -0.000 0.000 1.051 63 F HN -0.051 nan 8.300 nan 0.000 0.568 64 K N 0.107 120.591 120.400 0.141 0.000 2.127 64 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 64 K C 0.450 177.086 176.600 0.061 0.000 1.047 64 K CA 2.304 58.645 56.287 0.090 0.000 0.927 64 K CB -0.347 32.192 32.500 0.065 0.000 0.716 64 K HN 0.201 nan 8.250 nan 0.000 0.450 65 D N -0.223 120.203 120.400 0.044 0.000 2.369 65 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 65 D C 1.298 177.616 176.300 0.031 0.000 1.077 65 D CA 0.132 54.147 54.000 0.026 0.000 0.842 65 D CB 0.583 41.388 40.800 0.008 0.000 0.947 65 D HN 0.168 nan 8.370 nan 0.000 0.509 66 K N 0.594 121.035 120.400 0.068 0.000 2.262 66 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 66 K C 0.557 177.203 176.600 0.077 0.000 1.058 66 K CA 0.262 56.604 56.287 0.092 0.000 0.974 66 K CB 0.954 33.560 32.500 0.177 0.000 0.910 66 K HN -0.030 nan 8.250 nan 0.000 0.484 67 A N 1.082 123.955 122.820 0.088 0.000 2.330 67 A HA 0.584 4.904 4.320 -0.000 0.000 0.327 67 A C -0.811 176.748 177.584 -0.043 0.000 1.155 67 A CA -0.302 51.725 52.037 -0.016 0.000 0.803 67 A CB 1.188 20.151 19.000 -0.062 0.000 1.208 67 A HN 0.027 nan 8.150 nan 0.000 0.477 68 T N 3.230 117.731 114.554 -0.088 0.000 2.815 68 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 68 T C -0.499 174.145 174.700 -0.093 0.000 1.000 68 T CA -0.133 61.929 62.100 -0.063 0.000 0.958 68 T CB 0.394 69.230 68.868 -0.053 0.000 0.944 68 T HN 0.467 nan 8.240 nan 0.000 0.442 69 L N 4.145 125.340 121.223 -0.045 0.000 2.295 69 L HA 0.716 5.056 4.340 -0.000 0.000 0.285 69 L C 0.754 177.665 176.870 0.068 0.000 1.035 69 L CA -0.707 54.127 54.840 -0.010 0.000 0.806 69 L CB 1.423 43.515 42.059 0.056 0.000 1.214 69 L HN 0.738 nan 8.230 nan 0.000 0.426 70 T N -0.173 114.459 114.554 0.129 0.000 2.838 70 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 70 T C -0.698 174.182 174.700 0.299 0.000 1.113 70 T CA -0.773 61.423 62.100 0.160 0.000 1.008 70 T CB 2.324 71.245 68.868 0.088 0.000 1.259 70 T HN 0.230 nan 8.240 nan 0.000 0.520 71 V N 0.307 120.392 119.914 0.285 0.000 3.147 71 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 71 V C -1.643 174.654 176.094 0.338 0.000 1.209 71 V CA -0.745 61.787 62.300 0.387 0.000 1.023 71 V CB 2.304 34.316 31.823 0.315 0.000 1.059 71 V HN 1.130 nan 8.190 nan 0.000 0.435 72 D N 1.935 122.562 120.400 0.378 0.000 2.375 72 D HA 0.354 4.994 4.640 -0.000 0.000 0.259 72 D C 0.881 177.301 176.300 0.199 0.000 1.235 72 D CA -0.473 53.677 54.000 0.251 0.000 0.924 72 D CB 1.298 42.267 40.800 0.281 0.000 1.143 72 D HN 0.417 nan 8.370 nan 0.000 0.529 73 R N 0.807 121.436 120.500 0.214 0.000 2.159 73 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 73 R C 1.906 178.258 176.300 0.087 0.000 1.131 73 R CA 1.195 57.425 56.100 0.216 0.000 0.982 73 R CB 0.177 30.571 30.300 0.157 0.000 0.868 73 R HN 0.264 nan 8.270 nan 0.000 0.453 74 S N 0.155 115.886 115.700 0.053 0.000 2.370 74 S HA -0.120 4.349 4.470 -0.000 0.000 0.226 74 S C 1.657 176.241 174.600 -0.028 0.000 1.033 74 S CA 1.704 59.913 58.200 0.014 0.000 1.011 74 S CB 0.001 63.212 63.200 0.019 0.000 0.852 74 S HN 0.469 nan 8.310 nan 0.000 0.457 75 S N 0.566 116.235 115.700 -0.052 0.000 2.602 75 S HA 0.283 4.753 4.470 -0.000 0.000 0.240 75 S C 0.570 175.002 174.600 -0.281 0.000 0.992 75 S CA 0.221 58.350 58.200 -0.117 0.000 0.971 75 S CB -0.144 63.017 63.200 -0.066 0.000 0.855 75 S HN 0.632 nan 8.310 nan 0.000 0.481 76 S N -0.085 115.385 115.700 -0.383 0.000 3.427 76 S HA -0.180 4.290 4.470 -0.000 0.000 0.373 76 S C 0.026 173.793 174.600 -1.388 0.000 0.973 76 S CA 0.870 58.417 58.200 -1.088 0.000 1.218 76 S CB -2.825 59.874 63.200 -0.834 0.000 0.912 76 S HN 0.616 nan 8.310 nan 0.000 0.483 77 T N 1.659 115.763 114.554 -0.751 0.000 2.797 77 T HA 0.755 5.105 4.350 -0.000 0.000 0.279 77 T C 0.246 174.790 174.700 -0.259 0.000 0.991 77 T CA 0.075 61.859 62.100 -0.527 0.000 0.979 77 T CB 1.746 70.359 68.868 -0.426 0.000 0.943 77 T HN 0.960 nan 8.240 nan 0.000 0.444 78 A N 3.048 125.801 122.820 -0.111 0.000 2.312 78 A HA 0.815 5.134 4.320 -0.000 0.000 0.328 78 A C -1.420 176.216 177.584 0.086 0.000 1.158 78 A CA -0.579 51.612 52.037 0.257 0.000 0.821 78 A CB 0.503 19.780 19.000 0.462 0.000 1.170 78 A HN 0.819 nan 8.150 nan 0.000 0.490 79 Y N 0.190 120.676 120.300 0.309 0.000 2.499 79 Y HA 0.658 5.208 4.550 -0.000 0.000 0.347 79 Y C -0.212 175.558 175.900 -0.217 0.000 0.987 79 Y CA -0.668 57.479 58.100 0.079 0.000 1.044 79 Y CB 2.239 40.706 38.460 0.012 0.000 1.245 79 Y HN 0.666 nan 8.280 nan 0.000 0.461 80 I N 2.604 122.936 120.570 -0.397 0.000 2.478 80 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 80 I C -1.432 174.445 176.117 -0.399 0.000 1.042 80 I CA -0.445 60.451 61.300 -0.673 0.000 1.067 80 I CB 1.596 38.714 38.000 -1.469 0.000 1.233 80 I HN 0.747 nan 8.210 nan 0.000 0.431 81 Q N 9.168 128.810 119.800 -0.264 0.000 2.301 81 Q HA 0.813 5.153 4.340 -0.000 0.000 0.267 81 Q C -2.798 173.095 176.000 -0.179 0.000 1.035 81 Q CA -1.524 54.165 55.803 -0.190 0.000 0.856 81 Q CB 2.671 31.334 28.738 -0.124 0.000 1.337 81 Q HN 0.414 nan 8.270 nan 0.000 0.450 82 P HA 0.056 nan 4.420 nan 0.000 0.426 82 P C -1.811 175.494 177.300 0.007 0.000 1.383 82 P CA -0.408 62.697 63.100 0.007 0.000 1.452 82 P CB 1.323 33.020 31.700 -0.004 0.000 3.436 83 T N -2.289 112.276 114.554 0.018 0.000 2.841 83 T HA 0.513 4.863 4.350 -0.000 0.000 0.276 83 T C 1.513 176.222 174.700 0.015 0.000 1.003 83 T CA 0.155 62.258 62.100 0.005 0.000 0.995 83 T CB 0.518 69.386 68.868 -0.000 0.000 1.260 83 T HN 0.325 nan 8.240 nan 0.000 0.581 84 S N -0.777 114.921 115.700 -0.004 0.000 2.419 84 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 84 S C 1.635 176.247 174.600 0.019 0.000 1.016 84 S CA 1.306 59.502 58.200 -0.006 0.000 0.974 84 S CB -0.792 62.387 63.200 -0.035 0.000 0.786 84 S HN 0.835 nan 8.310 nan 0.000 0.492 85 E N 0.932 121.147 120.200 0.024 0.000 2.418 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 85 E C 0.551 177.199 176.600 0.081 0.000 1.026 85 E CA 0.775 57.197 56.400 0.038 0.000 0.862 85 E CB -0.013 29.698 29.700 0.019 0.000 0.799 85 E HN 0.498 nan 8.360 nan 0.000 0.518 86 D N 0.038 120.502 120.400 0.106 0.000 2.339 86 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 86 D C -0.134 176.314 176.300 0.246 0.000 1.050 86 D CA 0.160 54.278 54.000 0.196 0.000 0.856 86 D CB 0.424 41.334 40.800 0.184 0.000 0.922 86 D HN -0.054 nan 8.370 nan 0.000 0.518 87 S N 0.688 116.484 115.700 0.161 0.000 2.537 87 S HA 0.453 4.923 4.470 -0.000 0.000 0.286 87 S C 0.371 175.075 174.600 0.173 0.000 1.299 87 S CA -0.122 58.180 58.200 0.170 0.000 1.067 87 S CB 1.113 64.377 63.200 0.107 0.000 0.864 87 S HN 0.388 nan 8.310 nan 0.000 0.494 88 A N 2.727 125.674 122.820 0.212 0.000 2.402 88 A HA 0.485 4.805 4.320 -0.000 0.000 0.295 88 A C -1.516 176.124 177.584 0.093 0.000 1.001 88 A CA -0.778 51.312 52.037 0.089 0.000 0.592 88 A CB 0.353 19.309 19.000 -0.074 0.000 1.404 88 A HN 0.550 nan 8.150 nan 0.000 0.493 89 V N 1.241 121.127 119.914 -0.046 0.000 2.383 89 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 89 V C -1.110 174.806 176.094 -0.297 0.000 1.036 89 V CA -0.042 62.187 62.300 -0.119 0.000 0.889 89 V CB 0.503 32.208 31.823 -0.197 0.000 0.985 89 V HN 0.628 nan 8.190 nan 0.000 0.459 90 Y N 4.723 124.927 120.300 -0.161 0.000 2.326 90 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 90 Y C -0.275 175.605 175.900 -0.033 0.000 1.023 90 Y CA -0.520 57.575 58.100 -0.008 0.000 1.143 90 Y CB 1.062 39.575 38.460 0.087 0.000 1.183 90 Y HN 0.524 nan 8.280 nan 0.000 0.485 91 Y N 1.851 122.334 120.300 0.306 0.000 2.429 91 Y HA 0.541 5.091 4.550 -0.000 0.000 0.342 91 Y C 0.036 175.842 175.900 -0.157 0.000 1.004 91 Y CA -1.442 56.747 58.100 0.149 0.000 1.075 91 Y CB 1.359 39.955 38.460 0.225 0.000 1.214 91 Y HN 0.695 nan 8.280 nan 0.000 0.455 92 c N 0.966 119.363 118.600 -0.339 0.000 2.435 92 c HA 1.043 5.613 4.570 -0.000 0.000 0.333 92 c C -0.086 173.629 174.090 -0.625 0.000 1.202 92 c CA -0.693 55.049 56.329 -0.979 0.000 1.830 92 c CB 0.243 41.870 42.510 -1.471 0.000 2.326 92 c HN 1.074 nan 8.230 nan 0.000 0.507 93 A N 2.825 125.242 122.820 -0.672 0.000 2.601 93 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 93 A C -1.185 176.167 177.584 -0.387 0.000 1.075 93 A CA -0.745 50.906 52.037 -0.644 0.000 0.671 93 A CB 1.235 19.339 19.000 -1.494 0.000 1.277 93 A HN 0.924 nan 8.150 nan 0.000 0.417 94 R N 0.050 120.404 120.500 -0.243 0.000 2.562 94 R HA 0.592 4.932 4.340 -0.000 0.000 0.298 94 R C -1.827 174.415 176.300 -0.096 0.000 0.961 94 R CA -0.419 55.609 56.100 -0.119 0.000 0.881 94 R CB 1.852 32.096 30.300 -0.094 0.000 1.159 94 R HN 0.760 nan 8.270 nan 0.000 0.450 95 D N 2.339 122.688 120.400 -0.085 0.000 2.527 95 D HA 0.154 4.794 4.640 -0.000 0.000 0.242 95 D C -1.678 174.570 176.300 -0.088 0.000 1.285 95 D CA -0.363 53.596 54.000 -0.070 0.000 0.886 95 D CB 0.580 41.367 40.800 -0.023 0.000 1.402 95 D HN 0.544 nan 8.370 nan 0.000 0.528 96 D N -0.833 119.478 120.400 -0.148 0.000 2.652 96 D HA 0.138 4.778 4.640 -0.000 0.000 0.285 96 D C 1.075 177.245 176.300 -0.217 0.000 1.173 96 D CA -0.841 53.031 54.000 -0.213 0.000 0.981 96 D CB 0.066 40.647 40.800 -0.364 0.000 1.440 96 D HN 0.123 nan 8.370 nan 0.000 0.485 97 Y N -1.415 118.931 120.300 0.076 0.000 2.241 97 Y HA -0.057 4.493 4.550 -0.000 0.000 0.286 97 Y C 1.107 177.045 175.900 0.064 0.000 1.166 97 Y CA 1.493 59.632 58.100 0.064 0.000 1.203 97 Y CB -0.931 37.581 38.460 0.086 0.000 0.977 97 Y HN 0.234 nan 8.280 nan 0.000 0.529 98 D N 0.144 120.487 120.400 -0.096 0.000 2.354 98 D HA 0.295 4.935 4.640 -0.000 0.000 0.209 98 D C 0.989 177.250 176.300 -0.064 0.000 1.015 98 D CA 1.200 55.221 54.000 0.034 0.000 0.867 98 D CB 0.665 41.512 40.800 0.078 0.000 0.933 98 D HN 0.510 nan 8.370 nan 0.000 0.520 102 F N 0.321 120.278 119.950 0.011 0.000 2.565 102 F HA 0.840 5.367 4.527 -0.000 0.000 0.313 102 F C -0.559 175.311 175.800 0.116 0.000 1.091 102 F CA -0.798 57.244 58.000 0.070 0.000 0.915 102 F CB 1.640 40.605 39.000 -0.058 0.000 1.208 102 F HN 0.488 nan 8.300 nan 0.000 0.453 103 W N 0.969 122.317 121.300 0.081 0.000 2.736 103 W HA 0.697 5.357 4.660 -0.000 0.000 0.335 103 W C 0.351 176.913 176.519 0.071 0.000 1.059 103 W CA -1.293 56.068 57.345 0.027 0.000 1.226 103 W CB 1.744 31.164 29.460 -0.066 0.000 1.416 103 W HN 0.731 nan 8.180 nan 0.000 0.505 104 G N 1.480 110.428 108.800 0.247 0.000 2.651 104 G HA2 0.165 4.125 3.960 -0.000 0.000 0.260 104 G HA3 0.165 4.125 3.960 -0.000 0.000 0.260 104 G C 0.745 175.839 174.900 0.324 0.000 1.216 104 G CA -0.328 44.895 45.100 0.204 0.000 0.913 104 G HN 0.550 nan 8.290 nan 0.000 0.535 105 Q N -0.255 119.685 119.800 0.232 0.000 2.436 105 Q HA 0.205 4.545 4.340 -0.000 0.000 0.209 105 Q C 0.864 177.029 176.000 0.274 0.000 0.965 105 Q CA 1.060 57.005 55.803 0.237 0.000 0.910 105 Q CB -0.295 28.526 28.738 0.140 0.000 0.980 105 Q HN 1.804 nan 8.270 nan 0.000 0.491 106 G N 0.277 109.207 108.800 0.217 0.000 2.719 106 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 106 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 106 G C -0.899 173.981 174.900 -0.034 0.000 1.201 106 G CA -0.245 44.812 45.100 -0.073 0.000 0.768 106 G HN 0.194 nan 8.290 nan 0.000 0.629 107 T N 2.108 116.643 114.554 -0.031 0.000 2.809 107 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 107 T C 0.040 174.784 174.700 0.073 0.000 0.992 107 T CA -0.462 61.672 62.100 0.056 0.000 0.957 107 T CB 1.612 70.550 68.868 0.117 0.000 0.942 107 T HN 1.043 nan 8.240 nan 0.000 0.439 108 L N 5.414 126.676 121.223 0.065 0.000 2.319 108 L HA 0.601 4.941 4.340 -0.000 0.000 0.280 108 L C -0.873 176.070 176.870 0.121 0.000 1.099 108 L CA -0.084 54.813 54.840 0.094 0.000 0.828 108 L CB 0.573 42.677 42.059 0.074 0.000 1.150 108 L HN 0.428 nan 8.230 nan 0.000 0.442 109 V N 4.522 124.543 119.914 0.179 0.000 2.407 109 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 109 V C -0.115 176.080 176.094 0.168 0.000 1.018 109 V CA -0.490 61.896 62.300 0.144 0.000 0.842 109 V CB 1.680 33.563 31.823 0.101 0.000 0.996 109 V HN 0.852 nan 8.190 nan 0.000 0.426 110 T N 4.502 119.152 114.554 0.160 0.000 2.770 110 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 110 T C -0.223 174.576 174.700 0.165 0.000 0.988 110 T CA -0.365 61.853 62.100 0.196 0.000 0.957 110 T CB 1.490 70.535 68.868 0.295 0.000 0.930 110 T HN 0.307 nan 8.240 nan 0.000 0.443 111 V N 3.675 123.653 119.914 0.106 0.000 2.334 111 V HA 0.677 4.797 4.120 -0.000 0.000 0.267 111 V C 0.191 176.273 176.094 -0.019 0.000 1.040 111 V CA -0.257 62.071 62.300 0.047 0.000 0.866 111 V CB 0.826 32.669 31.823 0.033 0.000 1.019 111 V HN 0.930 nan 8.190 nan 0.000 0.468 112 S N 3.510 119.173 115.700 -0.062 0.000 2.537 112 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 112 S C 0.440 174.900 174.600 -0.233 0.000 1.148 112 S CA 0.237 58.291 58.200 -0.242 0.000 0.868 112 S CB 2.080 64.926 63.200 -0.590 0.000 1.115 112 S HN 0.846 nan 8.310 nan 0.000 0.461 113 A N 2.255 124.933 122.820 -0.236 0.000 2.238 113 A HA 0.689 5.009 4.320 -0.000 0.000 0.210 113 A C 1.077 178.546 177.584 -0.192 0.000 1.179 113 A CA 0.595 52.536 52.037 -0.159 0.000 0.827 113 A CB -0.626 18.306 19.000 -0.113 0.000 0.856 113 A HN 1.358 nan 8.150 nan 0.000 0.488 114 A N 0.938 123.534 122.820 -0.373 0.000 2.477 114 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 114 A C 0.439 177.946 177.584 -0.128 0.000 1.078 114 A CA -0.079 51.754 52.037 -0.340 0.000 0.770 114 A CB 0.253 18.887 19.000 -0.611 0.000 1.011 114 A HN 0.247 nan 8.150 nan 0.000 0.494 115 K N 0.856 121.275 120.400 0.031 0.000 2.179 115 K HA 0.354 4.673 4.320 -0.000 0.000 0.238 115 K C 0.289 177.051 176.600 0.269 0.000 1.033 115 K CA -0.301 56.071 56.287 0.141 0.000 0.926 115 K CB 0.236 32.788 32.500 0.087 0.000 1.151 115 K HN 0.676 nan 8.250 nan 0.000 0.492 116 T N 2.068 116.773 114.554 0.251 0.000 2.867 116 T HA 0.108 4.458 4.350 -0.000 0.000 0.297 116 T C -0.206 174.649 174.700 0.257 0.000 0.989 116 T CA 0.471 62.740 62.100 0.281 0.000 1.159 116 T CB -0.059 68.912 68.868 0.172 0.000 0.928 116 T HN 0.298 nan 8.240 nan 0.000 0.538 117 T N 6.794 121.546 114.554 0.329 0.000 2.881 117 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 117 T C -2.562 172.246 174.700 0.182 0.000 0.990 117 T CA -1.302 60.934 62.100 0.227 0.000 0.976 117 T CB 1.837 70.819 68.868 0.191 0.000 0.970 117 T HN 0.324 nan 8.240 nan 0.000 0.438 118 P HA 0.284 nan 4.420 nan 0.000 0.275 118 P C -2.680 174.590 177.300 -0.051 0.000 1.228 118 P CA -1.623 61.507 63.100 0.049 0.000 0.786 118 P CB 0.024 31.778 31.700 0.089 0.000 0.927 119 P HA 0.102 nan 4.420 nan 0.000 0.274 119 P C -0.454 176.769 177.300 -0.129 0.000 1.231 119 P CA -0.133 62.920 63.100 -0.080 0.000 0.790 119 P CB 0.550 32.156 31.700 -0.157 0.000 0.951 120 S N 0.780 116.374 115.700 -0.177 0.000 2.430 120 S HA 0.274 4.744 4.470 -0.000 0.000 0.289 120 S C 0.104 174.336 174.600 -0.613 0.000 1.143 120 S CA -0.556 57.410 58.200 -0.390 0.000 1.067 120 S CB 0.179 63.129 63.200 -0.417 0.000 0.964 120 S HN 0.175 nan 8.310 nan 0.000 0.485 121 V N 5.509 125.126 119.914 -0.494 0.000 2.383 121 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 121 V C -0.811 175.077 176.094 -0.343 0.000 1.036 121 V CA -0.461 61.623 62.300 -0.359 0.000 0.889 121 V CB 0.083 31.790 31.823 -0.195 0.000 0.985 121 V HN 0.800 nan 8.190 nan 0.000 0.459 122 Y N 5.865 126.181 120.300 0.027 0.000 2.446 122 Y HA 0.501 5.051 4.550 -0.000 0.000 0.345 122 Y C -2.134 173.798 175.900 0.053 0.000 0.984 122 Y CA -2.828 55.295 58.100 0.039 0.000 1.058 122 Y CB 2.731 41.217 38.460 0.044 0.000 1.220 122 Y HN 0.433 nan 8.280 nan 0.000 0.455 123 P HA 0.184 nan 4.420 nan 0.000 0.279 123 P C -1.024 176.369 177.300 0.155 0.000 1.239 123 P CA -0.124 63.082 63.100 0.178 0.000 0.789 123 P CB 1.540 33.337 31.700 0.161 0.000 0.933 124 L N 2.629 123.935 121.223 0.138 0.000 2.337 124 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 124 L C 0.321 177.208 176.870 0.028 0.000 1.018 124 L CA -0.603 54.290 54.840 0.090 0.000 0.876 124 L CB 1.174 43.293 42.059 0.099 0.000 1.236 124 L HN 0.395 nan 8.230 nan 0.000 0.436 125 A N 4.377 127.224 122.820 0.045 0.000 2.350 125 A HA 0.865 5.185 4.320 -0.000 0.000 0.324 125 A C -2.440 175.178 177.584 0.055 0.000 1.118 125 A CA -1.515 50.546 52.037 0.040 0.000 0.783 125 A CB 0.731 19.834 19.000 0.171 0.000 1.236 125 A HN 0.418 nan 8.150 nan 0.000 0.457 126 P HA 0.141 nan 4.420 nan 0.000 0.264 126 P C 0.687 178.042 177.300 0.093 0.000 1.179 126 P CA 0.435 63.577 63.100 0.069 0.000 0.763 126 P CB 0.551 32.316 31.700 0.108 0.000 0.806 127 G N 1.549 110.387 108.800 0.063 0.000 3.541 127 G HA2 0.166 4.126 3.960 -0.000 0.000 0.253 127 G HA3 0.166 4.126 3.960 -0.000 0.000 0.253 127 G C 0.560 175.493 174.900 0.056 0.000 1.017 127 G CA 0.168 45.301 45.100 0.056 0.000 1.832 127 G HN 0.660 nan 8.290 nan 0.000 0.649 128 S N -1.220 114.525 115.700 0.074 0.000 3.405 128 S HA -0.203 4.267 4.470 -0.000 0.000 0.378 128 S C 0.863 175.491 174.600 0.047 0.000 1.012 128 S CA 0.732 58.969 58.200 0.062 0.000 1.144 128 S CB -1.213 62.015 63.200 0.047 0.000 0.903 128 S HN 1.620 nan 8.310 nan 0.000 0.470 129 A N 1.277 124.126 122.820 0.049 0.000 2.511 129 A HA 0.790 5.110 4.320 -0.000 0.000 0.340 129 A C 0.713 178.320 177.584 0.037 0.000 1.396 129 A CA 0.610 52.669 52.037 0.036 0.000 0.887 129 A CB -0.072 18.946 19.000 0.030 0.000 1.145 129 A HN 2.369 nan 8.150 nan 0.000 0.497 130 A N 1.857 124.697 122.820 0.034 0.000 2.861 130 A HA 0.036 4.356 4.320 -0.000 0.000 0.672 130 A C 0.220 177.829 177.584 0.043 0.000 0.374 130 A CA 1.221 53.278 52.037 0.032 0.000 0.264 130 A CB -0.784 18.231 19.000 0.025 0.000 3.872 130 A HN 2.186 nan 8.150 nan 0.000 0.543 131 Q N -1.155 118.669 119.800 0.040 0.000 1.989 131 Q HA 0.338 4.678 4.340 -0.000 0.000 0.215 131 Q C 0.443 176.465 176.000 0.036 0.000 0.809 131 Q CA 0.637 56.469 55.803 0.048 0.000 1.024 131 Q CB -1.054 27.718 28.738 0.056 0.000 1.236 131 Q HN 0.867 nan 8.270 nan 0.000 0.429 132 T N 0.191 114.761 114.554 0.028 0.000 3.077 132 T HA -0.009 4.340 4.350 -0.000 0.000 0.269 132 T C 0.442 175.155 174.700 0.021 0.000 1.146 132 T CA 0.559 62.672 62.100 0.021 0.000 1.091 132 T CB -0.369 68.510 68.868 0.017 0.000 0.892 132 T HN 0.385 nan 8.240 nan 0.000 0.533 133 N N 1.758 120.473 118.700 0.026 0.000 2.530 133 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 133 N C 1.265 176.790 175.510 0.026 0.000 1.168 133 N CA 0.047 53.111 53.050 0.023 0.000 0.979 133 N CB 1.470 39.971 38.487 0.023 0.000 1.141 133 N HN 0.276 nan 8.380 nan 0.000 0.459 134 S N 0.619 116.331 115.700 0.019 0.000 2.436 134 S HA 0.065 4.534 4.470 -0.000 0.000 0.228 134 S C 0.884 175.498 174.600 0.023 0.000 1.014 134 S CA 0.488 58.700 58.200 0.020 0.000 0.950 134 S CB 0.160 63.367 63.200 0.013 0.000 0.784 134 S HN 0.416 nan 8.310 nan 0.000 0.504 135 M N 1.727 121.337 119.600 0.016 0.000 2.598 135 M HA 0.586 5.066 4.480 -0.000 0.000 0.317 135 M C -0.958 175.350 176.300 0.013 0.000 1.201 135 M CA -1.063 54.242 55.300 0.009 0.000 0.971 135 M CB 1.545 34.139 32.600 -0.009 0.000 1.657 135 M HN -0.052 nan 8.290 nan 0.000 0.470 136 V N 0.888 120.801 119.914 -0.001 0.000 2.531 136 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 136 V C -0.229 175.790 176.094 -0.124 0.000 1.034 136 V CA -0.655 61.635 62.300 -0.018 0.000 0.865 136 V CB 1.978 33.846 31.823 0.075 0.000 0.995 136 V HN 0.882 nan 8.190 nan 0.000 0.424 137 T N 6.685 121.157 114.554 -0.136 0.000 2.767 137 T HA 0.743 5.093 4.350 -0.000 0.000 0.284 137 T C -0.261 174.280 174.700 -0.264 0.000 0.973 137 T CA -0.131 61.859 62.100 -0.183 0.000 0.996 137 T CB 0.674 69.487 68.868 -0.091 0.000 0.927 137 T HN 0.385 nan 8.240 nan 0.000 0.456 138 L N 1.733 122.731 121.223 -0.376 0.000 2.235 138 L HA 1.015 5.355 4.340 -0.000 0.000 0.260 138 L C 0.621 177.344 176.870 -0.245 0.000 1.025 138 L CA -1.095 53.508 54.840 -0.395 0.000 0.836 138 L CB 1.959 43.634 42.059 -0.639 0.000 1.395 138 L HN 0.798 nan 8.230 nan 0.000 0.443 139 G N -1.136 107.648 108.800 -0.027 0.000 2.451 139 G HA2 0.500 4.460 3.960 -0.000 0.000 0.292 139 G HA3 0.500 4.460 3.960 -0.000 0.000 0.292 139 G C -2.350 172.801 174.900 0.418 0.000 1.427 139 G CA -0.382 44.868 45.100 0.252 0.000 0.792 139 G HN 0.587 nan 8.290 nan 0.000 0.498 140 c N -0.236 118.621 118.600 0.428 0.000 2.482 140 c HA 0.696 5.266 4.570 -0.000 0.000 0.317 140 c C -0.495 173.704 174.090 0.182 0.000 1.197 140 c CA -0.607 55.858 56.329 0.226 0.000 1.432 140 c CB 0.818 43.342 42.510 0.024 0.000 2.062 140 c HN 0.809 nan 8.230 nan 0.000 0.471 141 L N 4.808 126.129 121.223 0.163 0.000 2.272 141 L HA 0.665 5.005 4.340 -0.000 0.000 0.289 141 L C -0.522 176.400 176.870 0.087 0.000 1.032 141 L CA 0.198 55.136 54.840 0.164 0.000 0.810 141 L CB 1.175 43.370 42.059 0.226 0.000 1.205 141 L HN 0.505 nan 8.230 nan 0.000 0.422 142 V N 6.007 125.974 119.914 0.089 0.000 2.259 142 V HA 0.381 4.501 4.120 -0.000 0.000 0.267 142 V C 0.127 176.321 176.094 0.167 0.000 1.051 142 V CA -0.631 61.696 62.300 0.045 0.000 0.830 142 V CB 0.489 32.318 31.823 0.010 0.000 1.080 142 V HN 0.742 nan 8.190 nan 0.000 0.467 143 K N 3.088 123.535 120.400 0.079 0.000 2.182 143 K HA 0.624 4.944 4.320 -0.000 0.000 0.262 143 K C 0.724 177.388 176.600 0.107 0.000 0.957 143 K CA 0.159 56.518 56.287 0.119 0.000 0.842 143 K CB 1.487 34.071 32.500 0.141 0.000 1.099 143 K HN 0.851 nan 8.250 nan 0.000 0.438 144 G N 3.821 112.673 108.800 0.087 0.000 2.370 144 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.295 144 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.295 144 G C -0.823 174.143 174.900 0.109 0.000 1.045 144 G CA 0.849 45.979 45.100 0.051 0.000 1.199 144 G HN 0.652 nan 8.290 nan 0.000 0.513 145 Y N -1.628 118.702 120.300 0.051 0.000 2.587 145 Y HA 0.901 5.451 4.550 -0.000 0.000 0.337 145 Y C -0.462 175.597 175.900 0.263 0.000 1.065 145 Y CA -3.029 55.058 58.100 -0.023 0.000 1.126 145 Y CB 1.615 39.881 38.460 -0.322 0.000 1.279 145 Y HN 0.527 nan 8.280 nan 0.000 0.489 146 F N 2.638 122.742 119.950 0.257 0.000 2.669 146 F HA 0.535 5.062 4.527 -0.000 0.000 0.315 146 F C -3.006 173.047 175.800 0.422 0.000 1.109 146 F CA -1.923 56.288 58.000 0.351 0.000 1.028 146 F CB 2.118 41.236 39.000 0.197 0.000 1.287 146 F HN 0.460 nan 8.300 nan 0.000 0.452 147 P HA 0.496 nan 4.420 nan 0.000 0.306 147 P C -1.234 175.985 177.300 -0.136 0.000 1.309 147 P CA -0.339 62.262 63.100 -0.832 0.000 0.759 147 P CB 1.012 32.228 31.700 -0.806 0.000 1.314 148 A N 0.190 122.758 122.820 -0.421 0.000 2.304 148 A HA 0.659 4.979 4.320 -0.000 0.000 0.271 148 A C -1.904 175.583 177.584 -0.161 0.000 1.091 148 A CA -0.922 50.878 52.037 -0.395 0.000 0.812 148 A CB -1.061 17.416 19.000 -0.872 0.000 1.056 148 A HN 0.518 nan 8.150 nan 0.000 0.489 149 P HA 0.730 nan 4.420 nan 0.000 0.332 149 P C -1.165 176.105 177.300 -0.050 0.000 1.256 149 P CA -0.322 62.745 63.100 -0.055 0.000 0.819 149 P CB 1.514 33.169 31.700 -0.074 0.000 1.377 150 V N -5.053 114.763 119.914 -0.163 0.000 3.130 150 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 150 V C -0.851 175.149 176.094 -0.156 0.000 1.158 150 V CA -0.553 61.617 62.300 -0.216 0.000 1.029 150 V CB 1.415 32.930 31.823 -0.513 0.000 1.057 150 V HN 0.534 nan 8.190 nan 0.000 0.436 151 T N 1.766 116.237 114.554 -0.139 0.000 2.824 151 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 151 T C -0.720 173.897 174.700 -0.138 0.000 0.993 151 T CA -0.396 61.637 62.100 -0.111 0.000 0.967 151 T CB 1.557 70.373 68.868 -0.087 0.000 0.960 151 T HN 0.807 nan 8.240 nan 0.000 0.441 152 V N 3.764 123.599 119.914 -0.132 0.000 2.495 152 V HA 0.781 4.901 4.120 -0.000 0.000 0.298 152 V C 0.294 176.276 176.094 -0.185 0.000 1.031 152 V CA -0.802 61.379 62.300 -0.198 0.000 0.871 152 V CB 1.795 33.502 31.823 -0.194 0.000 0.988 152 V HN 1.119 nan 8.190 nan 0.000 0.432 153 T N -0.025 114.368 114.554 -0.267 0.000 2.901 153 T HA 0.722 5.072 4.350 -0.000 0.000 0.293 153 T C -1.458 173.048 174.700 -0.324 0.000 1.084 153 T CA -0.742 61.258 62.100 -0.166 0.000 1.008 153 T CB 1.865 70.683 68.868 -0.083 0.000 1.170 153 T HN 0.459 nan 8.240 nan 0.000 0.509 154 W N 0.869 122.151 121.300 -0.030 0.000 2.532 154 W HA 0.536 5.196 4.660 -0.000 0.000 0.321 154 W C -0.023 176.487 176.519 -0.015 0.000 1.037 154 W CA -0.306 57.024 57.345 -0.025 0.000 1.220 154 W CB 1.016 30.454 29.460 -0.035 0.000 1.361 154 W HN 0.848 nan 8.180 nan 0.000 0.468 155 N N 1.870 120.686 118.700 0.193 0.000 2.727 155 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 155 N C 0.055 175.606 175.510 0.069 0.000 1.048 155 N CA 1.659 54.784 53.050 0.125 0.000 0.714 155 N CB -1.609 36.965 38.487 0.146 0.000 0.959 155 N HN 0.475 nan 8.380 nan 0.000 0.544 156 S N -2.750 112.967 115.700 0.029 0.000 3.682 156 S HA -0.089 4.381 4.470 -0.000 0.000 0.354 156 S C 1.357 175.968 174.600 0.019 0.000 1.034 156 S CA 1.632 59.836 58.200 0.006 0.000 1.084 156 S CB -1.634 61.569 63.200 0.005 0.000 0.903 156 S HN 1.661 nan 8.310 nan 0.000 0.470 157 G N -0.382 108.441 108.800 0.038 0.000 2.176 157 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.253 157 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.253 157 G C 0.892 175.821 174.900 0.047 0.000 0.979 157 G CA 0.938 46.062 45.100 0.040 0.000 0.641 157 G HN 1.149 nan 8.290 nan 0.000 0.530 158 S N -1.204 114.531 115.700 0.059 0.000 2.436 158 S HA 0.264 4.734 4.470 -0.000 0.000 0.228 158 S C 0.911 175.543 174.600 0.053 0.000 1.014 158 S CA 0.793 59.024 58.200 0.050 0.000 0.950 158 S CB -0.101 63.131 63.200 0.054 0.000 0.784 158 S HN 0.353 nan 8.310 nan 0.000 0.504 159 L N 1.997 123.273 121.223 0.088 0.000 2.264 159 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 159 L C 0.638 177.546 176.870 0.064 0.000 1.039 159 L CA 0.143 55.020 54.840 0.061 0.000 0.829 159 L CB 1.225 43.333 42.059 0.081 0.000 1.211 159 L HN 0.085 nan 8.230 nan 0.000 0.427 160 S N -0.555 115.152 115.700 0.010 0.000 2.811 160 S HA 0.203 4.673 4.470 -0.000 0.000 0.237 160 S C 0.768 175.336 174.600 -0.053 0.000 1.038 160 S CA -0.159 58.040 58.200 -0.001 0.000 0.881 160 S CB 0.266 63.464 63.200 -0.004 0.000 0.815 160 S HN 0.515 nan 8.310 nan 0.000 0.582 161 S N 0.345 116.004 115.700 -0.068 0.000 2.603 161 S HA 0.491 4.961 4.470 -0.000 0.000 0.268 161 S C 1.181 175.689 174.600 -0.154 0.000 1.317 161 S CA 0.352 58.490 58.200 -0.103 0.000 1.012 161 S CB 0.760 63.915 63.200 -0.076 0.000 0.926 161 S HN 0.878 nan 8.310 nan 0.000 0.539 162 G N 0.171 108.846 108.800 -0.208 0.000 2.148 162 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 162 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 162 G C -0.105 174.585 174.900 -0.350 0.000 0.981 162 G CA 0.109 45.058 45.100 -0.252 0.000 0.670 162 G HN 0.659 nan 8.290 nan 0.000 0.528 163 V N 1.573 121.262 119.914 -0.375 0.000 2.513 163 V HA 0.670 4.790 4.120 -0.000 0.000 0.299 163 V C -0.262 175.563 176.094 -0.449 0.000 1.035 163 V CA -0.950 61.151 62.300 -0.333 0.000 0.889 163 V CB 1.823 33.573 31.823 -0.122 0.000 0.988 163 V HN 0.340 nan 8.190 nan 0.000 0.440 164 H N 2.036 121.006 119.070 -0.167 0.000 2.970 164 H HA 0.373 4.929 4.556 -0.000 0.000 0.315 164 H C -0.619 174.460 175.328 -0.416 0.000 0.992 164 H CA -0.401 55.431 56.048 -0.361 0.000 1.363 164 H CB 1.890 31.339 29.762 -0.521 0.000 1.532 164 H HN 0.527 nan 8.280 nan 0.000 0.514 165 T N 5.264 119.712 114.554 -0.176 0.000 2.801 165 T HA 0.251 4.601 4.350 -0.000 0.000 0.306 165 T C 0.411 175.032 174.700 -0.131 0.000 1.020 165 T CA -0.504 61.560 62.100 -0.059 0.000 0.948 165 T CB -0.262 68.628 68.868 0.037 0.000 0.962 165 T HN 0.160 nan 8.240 nan 0.000 0.465 166 F N 3.938 123.962 119.950 0.123 0.000 2.506 166 F HA 0.299 4.826 4.527 0.000 0.000 0.351 166 F C -1.589 174.267 175.800 0.093 0.000 1.136 166 F CA -2.123 55.933 58.000 0.094 0.000 1.298 166 F CB -0.206 38.843 39.000 0.082 0.000 1.145 166 F HN 0.327 nan 8.300 nan 0.000 0.593 167 P HA 0.142 nan 4.420 nan 0.000 0.269 167 P C -0.886 176.540 177.300 0.209 0.000 1.209 167 P CA -0.195 63.016 63.100 0.186 0.000 0.776 167 P CB 0.523 32.316 31.700 0.154 0.000 0.876 168 A N 2.732 125.672 122.820 0.200 0.000 2.386 168 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 168 A C -0.301 177.419 177.584 0.228 0.000 1.082 168 A CA -0.114 52.066 52.037 0.237 0.000 0.789 168 A CB 0.167 19.326 19.000 0.265 0.000 1.025 168 A HN 0.380 nan 8.150 nan 0.000 0.490 169 V N 3.390 123.421 119.914 0.196 0.000 2.540 169 V HA 0.268 4.388 4.120 -0.000 0.000 0.302 169 V C -0.296 175.837 176.094 0.065 0.000 1.035 169 V CA -0.743 61.634 62.300 0.128 0.000 0.873 169 V CB 1.637 33.501 31.823 0.069 0.000 0.992 169 V HN 0.810 nan 8.190 nan 0.000 0.428 170 L N 5.589 126.798 121.223 -0.023 0.000 2.283 170 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 170 L C -0.410 176.351 176.870 -0.181 0.000 1.073 170 L CA 0.502 55.158 54.840 -0.308 0.000 0.822 170 L CB 0.790 42.615 42.059 -0.389 0.000 1.186 170 L HN 0.913 nan 8.230 nan 0.000 0.436 171 Q N 3.018 122.707 119.800 -0.185 0.000 2.285 171 Q HA 0.286 4.626 4.340 -0.000 0.000 0.269 171 Q C -0.173 175.750 176.000 -0.128 0.000 1.030 171 Q CA -0.425 55.308 55.803 -0.116 0.000 0.788 171 Q CB 1.474 30.172 28.738 -0.067 0.000 1.266 171 Q HN 0.759 nan 8.270 nan 0.000 0.438 172 S N 3.820 119.453 115.700 -0.112 0.000 3.628 172 S HA -0.193 4.276 4.470 -0.000 0.000 0.373 172 S C -0.172 174.336 174.600 -0.154 0.000 0.968 172 S CA 1.163 59.297 58.200 -0.109 0.000 1.215 172 S CB -1.142 62.012 63.200 -0.077 0.000 0.912 172 S HN 1.065 nan 8.310 nan 0.000 0.495 173 D N -1.815 118.461 120.400 -0.207 0.000 2.837 173 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 173 D C -0.033 176.037 176.300 -0.384 0.000 1.033 173 D CA 2.098 55.911 54.000 -0.312 0.000 1.021 173 D CB -0.674 39.950 40.800 -0.292 0.000 1.101 173 D HN 0.671 nan 8.370 nan 0.000 0.431 174 L N -0.678 120.383 121.223 -0.270 0.000 2.333 174 L HA 0.568 4.908 4.340 -0.000 0.000 0.263 174 L C -0.268 176.427 176.870 -0.292 0.000 1.014 174 L CA -1.120 53.606 54.840 -0.191 0.000 0.820 174 L CB 1.323 43.325 42.059 -0.096 0.000 1.352 174 L HN -0.186 nan 8.230 nan 0.000 0.421 175 Y N -0.364 119.739 120.300 -0.329 0.000 2.352 175 Y HA 0.526 5.076 4.550 -0.000 0.000 0.326 175 Y C 0.246 175.765 175.900 -0.635 0.000 1.166 175 Y CA -0.283 57.468 58.100 -0.582 0.000 1.182 175 Y CB 2.062 39.895 38.460 -1.046 0.000 1.216 175 Y HN 0.367 nan 8.280 nan 0.000 0.474 176 T N 4.474 118.971 114.554 -0.095 0.000 2.952 176 T HA 0.618 4.968 4.350 -0.000 0.000 0.305 176 T C -1.576 173.247 174.700 0.204 0.000 1.064 176 T CA -0.710 61.441 62.100 0.084 0.000 1.008 176 T CB 1.177 70.084 68.868 0.066 0.000 1.078 176 T HN 0.604 nan 8.240 nan 0.000 0.459 177 L N 2.122 123.526 121.223 0.301 0.000 2.465 177 L HA 0.906 5.246 4.340 -0.000 0.000 0.257 177 L C -1.000 176.013 176.870 0.238 0.000 0.988 177 L CA -0.522 54.486 54.840 0.280 0.000 0.827 177 L CB 2.128 44.386 42.059 0.331 0.000 1.397 177 L HN 0.803 nan 8.230 nan 0.000 0.410 178 S N 1.347 117.214 115.700 0.278 0.000 2.667 178 S HA 0.855 5.325 4.470 -0.000 0.000 0.292 178 S C -0.845 174.008 174.600 0.422 0.000 1.126 178 S CA -0.628 57.751 58.200 0.298 0.000 0.881 178 S CB 1.804 65.147 63.200 0.238 0.000 1.132 178 S HN 0.805 nan 8.310 nan 0.000 0.492 179 S N 0.429 116.374 115.700 0.408 0.000 2.543 179 S HA 0.718 5.188 4.470 -0.000 0.000 0.271 179 S C -0.973 173.901 174.600 0.458 0.000 1.148 179 S CA -0.392 58.061 58.200 0.420 0.000 0.914 179 S CB 1.201 64.638 63.200 0.395 0.000 1.096 179 S HN 1.452 nan 8.310 nan 0.000 0.471 180 S N 2.472 118.353 115.700 0.301 0.000 2.607 180 S HA 0.906 5.375 4.470 -0.000 0.000 0.303 180 S C -0.837 173.619 174.600 -0.240 0.000 1.086 180 S CA -0.750 57.507 58.200 0.094 0.000 0.995 180 S CB 1.631 64.937 63.200 0.177 0.000 1.084 180 S HN 1.313 nan 8.310 nan 0.000 0.507 181 V N 1.077 120.672 119.914 -0.531 0.000 2.851 181 V HA 0.720 4.840 4.120 -0.000 0.000 0.307 181 V C -1.343 174.462 176.094 -0.481 0.000 1.129 181 V CA -0.125 61.742 62.300 -0.721 0.000 0.932 181 V CB 2.215 33.157 31.823 -1.469 0.000 1.024 181 V HN 1.155 nan 8.190 nan 0.000 0.426 182 T N 5.934 120.286 114.554 -0.336 0.000 2.812 182 T HA 0.740 5.090 4.350 -0.000 0.000 0.282 182 T C -0.600 173.992 174.700 -0.180 0.000 0.990 182 T CA -0.306 61.661 62.100 -0.222 0.000 0.960 182 T CB 1.370 70.157 68.868 -0.135 0.000 0.948 182 T HN 1.267 nan 8.240 nan 0.000 0.438 183 V N 1.063 120.895 119.914 -0.137 0.000 3.078 183 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 183 V C -2.913 173.175 176.094 -0.010 0.000 1.138 183 V CA -3.114 59.145 62.300 -0.068 0.000 1.007 183 V CB 2.065 33.859 31.823 -0.048 0.000 1.045 183 V HN 0.557 nan 8.190 nan 0.000 0.432 184 P HA 0.149 nan 4.420 nan 0.000 0.272 184 P C 0.958 178.303 177.300 0.074 0.000 1.230 184 P CA 0.510 63.630 63.100 0.033 0.000 0.788 184 P CB 1.103 32.817 31.700 0.023 0.000 0.949 185 S N 0.331 116.074 115.700 0.073 0.000 2.419 185 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 185 S C 1.713 176.358 174.600 0.075 0.000 1.016 185 S CA 1.479 59.737 58.200 0.097 0.000 0.974 185 S CB -1.427 61.814 63.200 0.068 0.000 0.786 185 S HN 0.605 nan 8.310 nan 0.000 0.492 186 S N 0.254 115.985 115.700 0.051 0.000 2.562 186 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 186 S C 1.452 176.077 174.600 0.041 0.000 0.975 186 S CA 0.653 58.872 58.200 0.032 0.000 0.918 186 S CB -0.587 62.626 63.200 0.021 0.000 0.772 186 S HN 0.537 nan 8.310 nan 0.000 0.531 187 T N -0.037 114.562 114.554 0.075 0.000 3.021 187 T HA 0.189 4.539 4.350 -0.000 0.000 0.245 187 T C -0.195 174.599 174.700 0.157 0.000 1.028 187 T CA 0.192 62.348 62.100 0.094 0.000 1.139 187 T CB -0.038 68.884 68.868 0.090 0.000 0.884 187 T HN 0.654 nan 8.240 nan 0.000 0.457 188 W N 3.483 124.779 121.300 -0.007 0.000 2.666 188 W HA 0.462 5.122 4.660 -0.000 0.000 0.334 188 W C -2.343 174.177 176.519 0.002 0.000 1.051 188 W CA -2.302 55.043 57.345 -0.000 0.000 1.224 188 W CB 1.657 31.113 29.460 -0.007 0.000 1.405 188 W HN -0.191 nan 8.180 nan 0.000 0.513 189 P HA -0.036 nan 4.420 nan 0.000 0.257 189 P C 1.131 178.171 177.300 -0.433 0.000 1.281 189 P CA 0.863 63.239 63.100 -1.206 0.000 0.826 189 P CB 0.273 31.068 31.700 -1.507 0.000 1.237 190 S N -0.433 115.133 115.700 -0.224 0.000 2.400 190 S HA -0.114 4.356 4.470 -0.000 0.000 0.232 190 S C 0.732 175.300 174.600 -0.053 0.000 1.025 190 S CA 0.651 58.783 58.200 -0.113 0.000 0.993 190 S CB -0.674 62.489 63.200 -0.062 0.000 0.808 190 S HN 0.276 nan 8.310 nan 0.000 0.478 191 E N 1.112 121.310 120.200 -0.004 0.000 2.199 191 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 191 E C -1.007 175.671 176.600 0.130 0.000 0.899 191 E CA -0.620 55.815 56.400 0.057 0.000 0.772 191 E CB 1.656 31.402 29.700 0.077 0.000 1.155 191 E HN 0.086 nan 8.360 nan 0.000 0.408 192 T N 1.520 116.150 114.554 0.127 0.000 2.916 192 T HA 0.140 4.490 4.350 -0.000 0.000 0.303 192 T C -0.115 174.738 174.700 0.255 0.000 1.025 192 T CA -0.118 62.095 62.100 0.190 0.000 1.142 192 T CB 0.433 69.378 68.868 0.128 0.000 0.947 192 T HN 0.105 nan 8.240 nan 0.000 0.544 193 V N 4.114 124.236 119.914 0.346 0.000 2.443 193 V HA 0.473 4.593 4.120 -0.000 0.000 0.293 193 V C -0.036 176.254 176.094 0.326 0.000 1.021 193 V CA -0.681 61.803 62.300 0.306 0.000 0.848 193 V CB 1.960 33.899 31.823 0.192 0.000 0.998 193 V HN 1.021 nan 8.190 nan 0.000 0.424 194 T N 3.597 118.337 114.554 0.311 0.000 2.881 194 T HA 0.392 4.742 4.350 -0.000 0.000 0.290 194 T C -0.223 174.477 174.700 -0.000 0.000 1.000 194 T CA -0.475 61.732 62.100 0.180 0.000 0.978 194 T CB 1.330 70.251 68.868 0.087 0.000 0.997 194 T HN 0.925 nan 8.240 nan 0.000 0.443 195 c N 2.826 121.198 118.600 -0.380 0.000 2.405 195 c HA 0.805 5.375 4.570 -0.000 0.000 0.365 195 c C -0.223 173.576 174.090 -0.486 0.000 1.233 195 c CA -1.054 54.683 56.329 -0.986 0.000 2.230 195 c CB -0.753 40.831 42.510 -1.543 0.000 2.443 195 c HN 0.890 nan 8.230 nan 0.000 0.556 196 N N 1.593 120.025 118.700 -0.447 0.000 2.483 196 N HA 0.553 5.293 4.740 -0.000 0.000 0.267 196 N C -1.222 174.132 175.510 -0.260 0.000 0.998 196 N CA -0.527 52.367 53.050 -0.261 0.000 0.918 196 N CB 1.770 40.153 38.487 -0.173 0.000 1.215 196 N HN 0.626 nan 8.380 nan 0.000 0.500 197 V N 0.959 120.742 119.914 -0.219 0.000 2.347 197 V HA 0.774 4.894 4.120 -0.000 0.000 0.280 197 V C -0.020 175.984 176.094 -0.149 0.000 1.021 197 V CA -0.872 61.306 62.300 -0.204 0.000 0.847 197 V CB 0.956 32.650 31.823 -0.217 0.000 0.990 197 V HN 0.802 nan 8.190 nan 0.000 0.444 198 A N 3.616 126.355 122.820 -0.134 0.000 2.288 198 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 198 A C -0.366 177.182 177.584 -0.060 0.000 1.217 198 A CA -0.466 51.518 52.037 -0.089 0.000 0.840 198 A CB 0.377 19.325 19.000 -0.087 0.000 1.179 198 A HN 0.981 nan 8.150 nan 0.000 0.504 199 H N 4.826 123.804 119.070 -0.155 0.000 2.645 199 H HA 0.261 4.816 4.556 -0.000 0.000 0.257 199 H C -2.181 173.086 175.328 -0.102 0.000 1.269 199 H CA -1.960 53.992 56.048 -0.161 0.000 1.409 199 H CB 1.279 30.947 29.762 -0.158 0.000 1.434 199 H HN 0.393 nan 8.280 nan 0.000 0.505 200 P HA -0.278 nan 4.420 nan 0.000 0.218 200 P C 1.466 178.566 177.300 -0.332 0.000 1.165 200 P CA 2.564 65.514 63.100 -0.250 0.000 0.922 200 P CB 0.167 31.754 31.700 -0.189 0.000 0.794 201 A N -0.343 122.160 122.820 -0.529 0.000 1.927 201 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 201 A C 2.176 179.591 177.584 -0.280 0.000 1.185 201 A CA 2.751 54.546 52.037 -0.403 0.000 0.639 201 A CB -1.630 17.123 19.000 -0.413 0.000 0.820 201 A HN 0.394 nan 8.150 nan 0.000 0.451 202 S N -1.879 113.617 115.700 -0.341 0.000 2.634 202 S HA 0.285 4.755 4.470 -0.000 0.000 0.221 202 S C 0.566 175.142 174.600 -0.040 0.000 0.952 202 S CA 0.710 58.883 58.200 -0.045 0.000 0.930 202 S CB -0.385 62.928 63.200 0.189 0.000 0.780 202 S HN 0.771 nan 8.310 nan 0.000 0.498 203 S N 1.514 117.155 115.700 -0.097 0.000 3.614 203 S HA -0.134 4.335 4.470 -0.000 0.000 0.360 203 S C 0.353 174.933 174.600 -0.032 0.000 1.023 203 S CA 1.000 59.163 58.200 -0.062 0.000 1.114 203 S CB -2.369 60.806 63.200 -0.042 0.000 0.907 203 S HN 1.144 nan 8.310 nan 0.000 0.470 204 T N -1.552 112.990 114.554 -0.020 0.000 2.908 204 T HA 0.756 5.106 4.350 -0.000 0.000 0.290 204 T C -0.972 173.716 174.700 -0.020 0.000 1.034 204 T CA -0.923 61.174 62.100 -0.004 0.000 1.010 204 T CB 2.323 71.207 68.868 0.025 0.000 1.068 204 T HN 0.029 nan 8.240 nan 0.000 0.481 205 K N 2.363 122.744 120.400 -0.032 0.000 2.687 205 K HA 0.460 4.780 4.320 -0.000 0.000 0.249 205 K C -1.034 175.534 176.600 -0.054 0.000 0.994 205 K CA -0.515 55.741 56.287 -0.051 0.000 0.913 205 K CB 1.569 34.039 32.500 -0.050 0.000 1.202 205 K HN 0.842 nan 8.250 nan 0.000 0.460 206 V N -0.331 119.541 119.914 -0.071 0.000 2.815 206 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 206 V C -0.425 175.615 176.094 -0.089 0.000 1.064 206 V CA -0.814 61.445 62.300 -0.068 0.000 0.952 206 V CB 2.182 33.966 31.823 -0.065 0.000 1.020 206 V HN 0.450 nan 8.190 nan 0.000 0.439 207 D N 1.965 122.325 120.400 -0.068 0.000 2.252 207 D HA 0.639 5.279 4.640 -0.000 0.000 0.245 207 D C -0.832 175.437 176.300 -0.053 0.000 1.009 207 D CA -0.332 53.624 54.000 -0.074 0.000 0.870 207 D CB 2.236 43.011 40.800 -0.043 0.000 1.251 207 D HN 0.720 nan 8.370 nan 0.000 0.460 208 K N 1.504 121.868 120.400 -0.061 0.000 2.656 208 K HA 0.164 4.484 4.320 -0.000 0.000 0.241 208 K C -0.819 175.805 176.600 0.041 0.000 0.967 208 K CA -0.679 55.603 56.287 -0.009 0.000 0.946 208 K CB 0.870 33.359 32.500 -0.018 0.000 1.164 208 K HN 0.201 nan 8.250 nan 0.000 0.459 209 K N 5.045 125.493 120.400 0.080 0.000 2.350 209 K HA 0.162 4.482 4.320 -0.000 0.000 0.279 209 K C -0.313 176.398 176.600 0.186 0.000 1.027 209 K CA -0.396 55.974 56.287 0.138 0.000 0.969 209 K CB 0.486 33.060 32.500 0.124 0.000 0.954 209 K HN 0.517 nan 8.250 nan 0.000 0.474 210 I N 5.689 126.417 120.570 0.262 0.000 2.281 210 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 210 I C -0.051 176.339 176.117 0.455 0.000 1.085 210 I CA -0.496 60.982 61.300 0.296 0.000 1.257 210 I CB 0.564 38.673 38.000 0.183 0.000 1.430 210 I HN 0.325 nan 8.210 nan 0.000 0.489 211 V N 9.272 129.384 119.914 0.329 0.000 2.607 211 V HA 0.279 4.399 4.120 -0.000 0.000 0.289 211 V C -1.866 174.434 176.094 0.343 0.000 1.053 211 V CA -1.516 60.951 62.300 0.279 0.000 0.996 211 V CB 1.212 33.128 31.823 0.155 0.000 0.995 211 V HN 0.568 nan 8.190 nan 0.000 0.476 212 P HA 0.107 nan 4.420 nan 0.000 0.265 212 P C -0.306 177.082 177.300 0.147 0.000 1.193 212 P CA -0.399 62.789 63.100 0.147 0.000 0.765 212 P CB 0.268 31.852 31.700 -0.194 0.000 0.823 213 R N 3.215 123.827 120.500 0.188 0.000 2.513 213 R HA -0.047 4.292 4.340 -0.000 0.000 0.333 213 R C -0.029 176.312 176.300 0.068 0.000 0.925 213 R CA 0.682 56.855 56.100 0.121 0.000 1.072 213 R CB -1.039 29.333 30.300 0.120 0.000 0.914 213 R HN 0.369 nan 8.270 nan 0.000 0.408 214 D N 4.551 124.983 120.400 0.054 0.000 2.745 214 D HA 0.147 4.787 4.640 -0.000 0.000 0.229 214 D C 0.186 176.502 176.300 0.027 0.000 1.088 214 D CA 1.001 55.020 54.000 0.031 0.000 1.054 214 D CB -0.289 40.528 40.800 0.028 0.000 1.132 214 D HN 0.687 nan 8.370 nan 0.000 0.464 215 C N 0.000 119.317 119.300 0.028 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 215 C CA 0.000 nan 59.018 nan 0.000 1.963 215 C CB 0.000 nan 27.740 nan 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568