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 2qad_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGSSVKV ScKASGGTFS NYAINWVRQA PGQGLEWMGG DATA SEQUENCE IPIFNIAHYA QRFQGRVSIT ADESTSTAYM ELRSEDTAVF YcASPYPNDF DATA SEQUENCE DLWGRGTLVT VSPASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.089 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.736 29.700 0.061 0.000 0.812 2 V N 1.278 121.249 119.914 0.094 0.000 5.120 2 V HA 0.132 4.251 4.120 -0.001 0.000 0.571 2 V C -0.983 175.172 176.094 0.101 0.000 1.713 2 V CA -0.095 62.256 62.300 0.085 0.000 2.909 2 V CB 0.774 32.610 31.823 0.022 0.000 0.484 2 V HN 0.685 nan 8.190 nan 0.000 0.536 3 Q N 1.353 121.205 119.800 0.087 0.000 2.237 3 Q HA 0.680 5.019 4.340 -0.001 0.000 0.219 3 Q C -1.064 174.970 176.000 0.056 0.000 0.999 3 Q CA -0.653 55.199 55.803 0.082 0.000 0.959 3 Q CB 1.790 30.569 28.738 0.068 0.000 1.173 3 Q HN 0.687 nan 8.270 nan 0.000 0.527 4 L N 1.504 122.751 121.223 0.041 0.000 2.341 4 L HA 0.468 4.808 4.340 -0.001 0.000 0.278 4 L C -1.043 175.827 176.870 -0.000 0.000 1.005 4 L CA -0.952 53.878 54.840 -0.016 0.000 0.818 4 L CB 2.018 44.045 42.059 -0.054 0.000 1.259 4 L HN 0.377 nan 8.230 nan 0.000 0.418 5 V N 3.241 123.143 119.914 -0.021 0.000 2.394 5 V HA 0.373 4.492 4.120 -0.001 0.000 0.282 5 V C -0.120 175.984 176.094 0.018 0.000 1.031 5 V CA -0.572 61.732 62.300 0.007 0.000 0.881 5 V CB 1.483 33.305 31.823 -0.002 0.000 0.982 5 V HN 0.751 nan 8.190 nan 0.000 0.451 6 Q N 1.636 121.470 119.800 0.057 0.000 2.297 6 Q HA 0.524 4.863 4.340 -0.001 0.000 0.268 6 Q C -0.052 176.008 176.000 0.099 0.000 1.045 6 Q CA -0.509 55.352 55.803 0.096 0.000 0.861 6 Q CB 2.280 31.098 28.738 0.133 0.000 1.344 6 Q HN 0.745 nan 8.270 nan 0.000 0.452 7 S N -0.475 115.299 115.700 0.123 0.000 2.634 7 S HA 0.446 4.916 4.470 -0.001 0.000 0.261 7 S C 0.343 174.995 174.600 0.087 0.000 1.271 7 S CA -0.041 58.220 58.200 0.101 0.000 0.985 7 S CB 0.454 63.721 63.200 0.111 0.000 0.968 7 S HN 0.673 nan 8.310 nan 0.000 0.568 8 G N 0.226 109.066 108.800 0.067 0.000 2.486 8 G HA2 0.521 4.480 3.960 -0.001 0.000 0.272 8 G HA3 0.521 4.480 3.960 -0.001 0.000 0.272 8 G C -0.302 174.632 174.900 0.056 0.000 1.426 8 G CA -0.097 45.036 45.100 0.055 0.000 1.058 8 G HN 1.016 nan 8.290 nan 0.000 0.531 9 A N -0.457 122.389 122.820 0.043 0.000 2.362 9 A HA 0.553 4.872 4.320 -0.001 0.000 0.276 9 A C 0.102 177.714 177.584 0.046 0.000 1.153 9 A CA -0.246 51.816 52.037 0.042 0.000 0.813 9 A CB 0.382 19.395 19.000 0.022 0.000 1.081 9 A HN 0.439 nan 8.150 nan 0.000 0.507 10 E N 1.326 121.560 120.200 0.057 0.000 2.179 10 E HA 0.457 4.806 4.350 -0.001 0.000 0.275 10 E C -0.834 175.812 176.600 0.077 0.000 0.945 10 E CA -0.456 55.978 56.400 0.057 0.000 0.792 10 E CB 1.943 31.669 29.700 0.044 0.000 1.125 10 E HN 0.551 nan 8.360 nan 0.000 0.397 11 V N 0.534 120.502 119.914 0.090 0.000 2.444 11 V HA 0.604 4.723 4.120 -0.001 0.000 0.294 11 V C -0.425 175.739 176.094 0.117 0.000 1.022 11 V CA -0.890 61.496 62.300 0.143 0.000 0.850 11 V CB 1.536 33.486 31.823 0.211 0.000 0.992 11 V HN 0.368 nan 8.190 nan 0.000 0.426 12 K N 3.200 123.666 120.400 0.110 0.000 2.443 12 K HA 0.598 4.917 4.320 -0.001 0.000 0.252 12 K C -0.940 175.689 176.600 0.049 0.000 0.933 12 K CA -0.761 55.562 56.287 0.060 0.000 0.792 12 K CB 2.761 35.281 32.500 0.033 0.000 1.185 12 K HN 0.767 nan 8.250 nan 0.000 0.425 13 K N 2.004 122.413 120.400 0.015 0.000 2.185 13 K HA 0.340 4.659 4.320 -0.001 0.000 0.271 13 K C -2.488 174.106 176.600 -0.011 0.000 1.013 13 K CA -1.811 54.469 56.287 -0.012 0.000 0.943 13 K CB -0.094 32.384 32.500 -0.036 0.000 0.998 13 K HN 0.178 nan 8.250 nan 0.000 0.468 14 P HA 0.000 nan 4.420 nan 0.000 0.264 14 P C 0.535 177.825 177.300 -0.018 0.000 1.183 14 P CA 0.814 63.907 63.100 -0.011 0.000 0.763 14 P CB 0.552 32.244 31.700 -0.014 0.000 0.807 15 G N 1.245 110.034 108.800 -0.018 0.000 2.195 15 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.224 15 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.224 15 G C 0.386 175.269 174.900 -0.028 0.000 0.990 15 G CA 0.250 45.337 45.100 -0.023 0.000 0.639 15 G HN 0.777 nan 8.290 nan 0.000 0.514 16 S N -0.652 115.031 115.700 -0.027 0.000 2.719 16 S HA 0.876 5.346 4.470 -0.001 0.000 0.285 16 S C 0.060 174.633 174.600 -0.046 0.000 1.137 16 S CA 0.289 58.469 58.200 -0.034 0.000 1.012 16 S CB 2.135 65.319 63.200 -0.027 0.000 1.134 16 S HN 0.838 nan 8.310 nan 0.000 0.544 17 S N -0.639 115.026 115.700 -0.057 0.000 2.548 17 S HA 0.758 5.228 4.470 -0.001 0.000 0.286 17 S C -1.408 173.137 174.600 -0.091 0.000 1.098 17 S CA -0.668 57.483 58.200 -0.082 0.000 0.930 17 S CB 1.678 64.824 63.200 -0.090 0.000 1.070 17 S HN 0.910 nan 8.310 nan 0.000 0.480 18 V N 2.430 122.269 119.914 -0.124 0.000 2.841 18 V HA 0.695 4.814 4.120 -0.001 0.000 0.310 18 V C -1.463 174.518 176.094 -0.189 0.000 1.090 18 V CA -0.668 61.552 62.300 -0.132 0.000 0.930 18 V CB 1.919 33.675 31.823 -0.112 0.000 1.014 18 V HN 0.839 nan 8.190 nan 0.000 0.425 19 K N 5.552 125.849 120.400 -0.171 0.000 2.507 19 K HA 0.643 4.962 4.320 -0.001 0.000 0.253 19 K C -0.799 175.721 176.600 -0.133 0.000 0.969 19 K CA -0.571 55.597 56.287 -0.197 0.000 0.908 19 K CB 1.640 34.012 32.500 -0.214 0.000 1.127 19 K HN 0.769 nan 8.250 nan 0.000 0.437 20 V N 0.968 120.779 119.914 -0.173 0.000 2.785 20 V HA 0.554 4.674 4.120 -0.001 0.000 0.300 20 V C 0.181 176.388 176.094 0.189 0.000 1.062 20 V CA -0.597 61.680 62.300 -0.038 0.000 1.029 20 V CB 1.263 33.019 31.823 -0.112 0.000 1.024 20 V HN 0.790 nan 8.190 nan 0.000 0.477 21 S N 1.537 117.424 115.700 0.312 0.000 2.739 21 S HA 0.780 5.250 4.470 -0.001 0.000 0.306 21 S C -0.403 174.382 174.600 0.308 0.000 1.115 21 S CA -0.325 58.092 58.200 0.361 0.000 0.985 21 S CB 1.631 65.028 63.200 0.327 0.000 1.133 21 S HN 1.984 nan 8.310 nan 0.000 0.541 22 c N 1.540 120.193 118.600 0.088 0.000 3.130 22 c HA 0.428 4.997 4.570 -0.001 0.000 0.386 22 c C -0.997 173.021 174.090 -0.120 0.000 1.064 22 c CA -0.518 55.800 56.329 -0.018 0.000 1.298 22 c CB -0.660 41.758 42.510 -0.155 0.000 1.675 22 c HN 1.000 nan 8.230 nan 0.000 0.527 23 K N 3.097 123.431 120.400 -0.111 0.000 2.144 23 K HA 0.697 5.016 4.320 -0.001 0.000 0.270 23 K C 0.117 176.618 176.600 -0.164 0.000 1.005 23 K CA -0.077 56.119 56.287 -0.152 0.000 0.932 23 K CB 1.546 33.975 32.500 -0.119 0.000 1.021 23 K HN 0.751 nan 8.250 nan 0.000 0.462 24 A N 1.729 124.423 122.820 -0.210 0.000 2.280 24 A HA 0.162 4.481 4.320 -0.001 0.000 0.320 24 A C 1.119 178.635 177.584 -0.113 0.000 1.366 24 A CA -0.511 51.350 52.037 -0.293 0.000 0.938 24 A CB 0.274 18.835 19.000 -0.732 0.000 1.157 24 A HN 0.841 nan 8.150 nan 0.000 0.536 25 S N 2.849 118.525 115.700 -0.040 0.000 2.353 25 S HA 0.063 4.532 4.470 -0.001 0.000 0.222 25 S C 1.127 175.752 174.600 0.042 0.000 1.035 25 S CA 1.226 59.428 58.200 0.003 0.000 1.025 25 S CB -0.452 62.761 63.200 0.020 0.000 0.902 25 S HN 1.189 nan 8.310 nan 0.000 0.440 26 G N -0.746 108.112 108.800 0.097 0.000 3.107 26 G HA2 0.591 4.550 3.960 -0.001 0.000 0.232 26 G HA3 0.591 4.550 3.960 -0.001 0.000 0.232 26 G C 0.511 175.514 174.900 0.173 0.000 1.339 26 G CA -0.325 44.838 45.100 0.105 0.000 1.033 26 G HN 1.288 nan 8.290 nan 0.000 0.567 27 G N -1.456 107.397 108.800 0.088 0.000 2.575 27 G HA2 0.050 4.010 3.960 -0.001 0.000 0.267 27 G HA3 0.050 4.010 3.960 -0.001 0.000 0.267 27 G C -0.046 174.928 174.900 0.124 0.000 1.264 27 G CA 0.442 45.567 45.100 0.041 0.000 0.935 27 G HN 1.413 nan 8.290 nan 0.000 0.568 28 T N 0.244 114.864 114.554 0.110 0.000 2.841 28 T HA 0.506 4.855 4.350 -0.001 0.000 0.283 28 T C 0.701 175.600 174.700 0.332 0.000 1.000 28 T CA 0.199 62.402 62.100 0.172 0.000 0.977 28 T CB 1.826 70.739 68.868 0.075 0.000 0.979 28 T HN 0.611 nan 8.240 nan 0.000 0.446 29 F N 3.035 123.096 119.950 0.185 0.000 2.134 29 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 29 F C 2.647 178.565 175.800 0.197 0.000 1.097 29 F CA 2.064 60.187 58.000 0.204 0.000 1.264 29 F CB -0.411 38.603 39.000 0.024 0.000 1.001 29 F HN 0.637 nan 8.300 nan 0.000 0.479 30 S N -0.220 115.562 115.700 0.137 0.000 2.500 30 S HA -0.173 4.297 4.470 -0.001 0.000 0.239 30 S C 1.593 176.164 174.600 -0.048 0.000 0.989 30 S CA 1.257 59.464 58.200 0.011 0.000 0.951 30 S CB -0.672 62.556 63.200 0.047 0.000 0.759 30 S HN 0.442 nan 8.310 nan 0.000 0.523 31 N N 0.302 118.973 118.700 -0.048 0.000 2.415 31 N HA 0.142 4.881 4.740 -0.001 0.000 0.176 31 N C -0.335 175.053 175.510 -0.204 0.000 1.042 31 N CA 0.292 53.260 53.050 -0.136 0.000 0.902 31 N CB -0.313 38.059 38.487 -0.192 0.000 0.986 31 N HN 0.509 nan 8.380 nan 0.000 0.447 32 Y N 0.708 120.859 120.300 -0.248 0.000 2.411 32 Y HA 0.316 4.865 4.550 -0.001 0.000 0.333 32 Y C 0.686 176.432 175.900 -0.256 0.000 1.186 32 Y CA -0.635 57.299 58.100 -0.277 0.000 1.381 32 Y CB 0.764 38.984 38.460 -0.399 0.000 1.273 32 Y HN -0.086 nan 8.280 nan 0.000 0.546 33 A N 5.329 128.142 122.820 -0.013 0.000 2.664 33 A HA 0.482 4.802 4.320 -0.001 0.000 0.338 33 A C -0.652 176.921 177.584 -0.017 0.000 1.280 33 A CA -0.607 51.423 52.037 -0.012 0.000 0.809 33 A CB -0.624 18.397 19.000 0.035 0.000 1.114 33 A HN 0.755 nan 8.150 nan 0.000 0.479 34 I N 2.869 123.374 120.570 -0.109 0.000 2.421 34 I HA 0.084 4.254 4.170 -0.001 0.000 0.291 34 I C -0.081 175.890 176.117 -0.243 0.000 1.089 34 I CA 0.100 61.258 61.300 -0.238 0.000 1.354 34 I CB 0.164 37.963 38.000 -0.335 0.000 1.413 34 I HN 0.562 nan 8.210 nan 0.000 0.513 35 N N 5.649 124.175 118.700 -0.289 0.000 2.405 35 N HA 0.332 5.072 4.740 -0.001 0.000 0.299 35 N C -1.306 173.926 175.510 -0.462 0.000 1.075 35 N CA -0.628 52.309 53.050 -0.189 0.000 0.884 35 N CB 1.736 40.327 38.487 0.172 0.000 1.194 35 N HN 0.363 nan 8.380 nan 0.000 0.491 36 W N 1.240 122.383 121.300 -0.262 0.000 2.390 36 W HA 0.459 5.118 4.660 -0.001 0.000 0.312 36 W C -0.223 176.155 176.519 -0.235 0.000 1.123 36 W CA -0.512 56.692 57.345 -0.234 0.000 1.202 36 W CB 0.984 30.327 29.460 -0.194 0.000 1.251 36 W HN -0.001 nan 8.180 nan 0.000 0.511 37 V N 3.972 123.946 119.914 0.099 0.000 2.656 37 V HA 0.513 4.632 4.120 -0.001 0.000 0.307 37 V C -0.215 176.004 176.094 0.208 0.000 1.051 37 V CA -1.457 60.932 62.300 0.149 0.000 0.893 37 V CB 1.628 33.552 31.823 0.168 0.000 0.999 37 V HN 0.527 nan 8.190 nan 0.000 0.426 38 R N 3.414 123.980 120.500 0.110 0.000 2.532 38 R HA 0.662 5.002 4.340 -0.001 0.000 0.295 38 R C -0.757 175.513 176.300 -0.049 0.000 0.968 38 R CA -0.524 55.507 56.100 -0.116 0.000 0.916 38 R CB 1.511 31.733 30.300 -0.130 0.000 1.124 38 R HN 0.816 nan 8.270 nan 0.000 0.463 39 Q N 3.442 123.125 119.800 -0.196 0.000 2.337 39 Q HA 0.398 4.737 4.340 -0.001 0.000 0.260 39 Q C -1.518 174.408 176.000 -0.123 0.000 0.982 39 Q CA -0.567 55.206 55.803 -0.049 0.000 0.734 39 Q CB 1.890 30.691 28.738 0.106 0.000 1.272 39 Q HN 0.837 nan 8.270 nan 0.000 0.461 40 A N 4.600 127.384 122.820 -0.061 0.000 2.366 40 A HA 0.525 4.845 4.320 -0.001 0.000 0.249 40 A C -2.312 175.266 177.584 -0.009 0.000 1.084 40 A CA -1.111 50.900 52.037 -0.043 0.000 0.794 40 A CB -0.127 18.876 19.000 0.006 0.000 1.034 40 A HN 0.590 nan 8.150 nan 0.000 0.491 41 P HA 0.222 nan 4.420 nan 0.000 0.263 41 P C 0.852 178.170 177.300 0.030 0.000 1.195 41 P CA 1.900 65.011 63.100 0.018 0.000 0.762 41 P CB 0.407 32.126 31.700 0.031 0.000 0.799 42 G N 1.144 109.964 108.800 0.033 0.000 2.179 42 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.257 42 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.257 42 G C 0.083 175.007 174.900 0.039 0.000 1.010 42 G CA 0.191 45.313 45.100 0.036 0.000 0.736 42 G HN 0.604 nan 8.290 nan 0.000 0.513 43 Q N -0.986 118.840 119.800 0.042 0.000 2.528 43 Q HA 0.731 5.071 4.340 -0.001 0.000 0.289 43 Q C 0.788 176.826 176.000 0.064 0.000 1.091 43 Q CA 0.263 56.097 55.803 0.051 0.000 0.797 43 Q CB 1.217 29.986 28.738 0.051 0.000 1.466 43 Q HN 0.655 nan 8.270 nan 0.000 0.436 44 G N 0.156 109.002 108.800 0.076 0.000 2.563 44 G HA2 0.452 4.411 3.960 -0.001 0.000 0.283 44 G HA3 0.452 4.411 3.960 -0.001 0.000 0.283 44 G C -0.771 174.205 174.900 0.126 0.000 1.309 44 G CA -0.635 44.521 45.100 0.093 0.000 1.022 44 G HN 0.542 nan 8.290 nan 0.000 0.501 45 L N -0.227 121.090 121.223 0.156 0.000 2.417 45 L HA 0.415 4.755 4.340 -0.001 0.000 0.268 45 L C 0.315 177.327 176.870 0.238 0.000 1.158 45 L CA -0.032 54.941 54.840 0.221 0.000 0.819 45 L CB 1.244 43.463 42.059 0.268 0.000 1.112 45 L HN 0.624 nan 8.230 nan 0.000 0.458 46 E N 2.071 122.430 120.200 0.265 0.000 2.274 46 E HA 0.142 4.492 4.350 -0.001 0.000 0.269 46 E C -1.592 175.212 176.600 0.339 0.000 0.891 46 E CA -0.770 55.808 56.400 0.295 0.000 0.784 46 E CB 1.257 31.112 29.700 0.259 0.000 1.225 46 E HN 0.440 nan 8.360 nan 0.000 0.412 47 W N 6.012 127.440 121.300 0.213 0.000 2.150 47 W HA 0.220 4.879 4.660 -0.001 0.000 0.341 47 W C 0.144 176.760 176.519 0.162 0.000 1.276 47 W CA 0.097 57.555 57.345 0.188 0.000 1.238 47 W CB 0.892 30.491 29.460 0.231 0.000 1.128 47 W HN 0.721 nan 8.180 nan 0.000 0.581 48 M N 3.015 122.165 119.600 -0.750 0.000 2.817 48 M HA 0.364 4.843 4.480 -0.001 0.000 0.228 48 M C 0.687 176.375 176.300 -1.020 0.000 1.644 48 M CA 0.784 55.629 55.300 -0.758 0.000 1.177 48 M CB 0.783 33.029 32.600 -0.591 0.000 1.302 48 M HN 0.539 nan 8.290 nan 0.000 0.565 49 G N -0.609 107.435 108.800 -1.259 0.000 2.349 49 G HA2 0.531 4.490 3.960 -0.001 0.000 0.294 49 G HA3 0.531 4.490 3.960 -0.001 0.000 0.294 49 G C -1.617 173.051 174.900 -0.387 0.000 1.380 49 G CA -0.103 44.464 45.100 -0.888 0.000 0.811 49 G HN 0.446 nan 8.290 nan 0.000 0.519 50 G N -1.417 107.219 108.800 -0.274 0.000 2.506 50 G HA2 0.679 4.639 3.960 -0.001 0.000 0.292 50 G HA3 0.679 4.639 3.960 -0.001 0.000 0.292 50 G C -0.307 174.544 174.900 -0.081 0.000 1.425 50 G CA 0.349 45.429 45.100 -0.033 0.000 0.788 50 G HN 1.505 nan 8.290 nan 0.000 0.490 51 I N -1.858 118.730 120.570 0.031 0.000 5.119 51 I HA 0.781 4.950 4.170 -0.001 0.000 0.164 51 I C -1.717 174.477 176.117 0.128 0.000 1.062 51 I CA -1.437 59.900 61.300 0.062 0.000 1.870 51 I CB -0.025 38.006 38.000 0.052 0.000 1.333 51 I HN 0.323 nan 8.210 nan 0.000 0.466 52 P HA 0.410 nan 4.420 nan 0.000 0.208 52 P C 0.743 178.022 177.300 -0.035 0.000 1.088 52 P CA 0.719 63.809 63.100 -0.016 0.000 0.962 52 P CB 0.737 32.414 31.700 -0.038 0.000 0.810 53 I N -1.893 118.618 120.570 -0.099 0.000 3.637 53 I HA 0.253 4.422 4.170 -0.001 0.000 0.342 53 I C 0.183 176.152 176.117 -0.247 0.000 1.545 53 I CA 0.152 61.348 61.300 -0.174 0.000 1.126 53 I CB 0.056 37.905 38.000 -0.251 0.000 1.375 53 I HN -0.143 nan 8.210 nan 0.000 0.467 54 F N 0.680 120.643 119.950 0.021 0.000 2.754 54 F HA 0.160 4.686 4.527 -0.001 0.000 0.316 54 F C 1.588 177.409 175.800 0.034 0.000 0.959 54 F CA -0.261 57.755 58.000 0.027 0.000 1.148 54 F CB 0.110 39.128 39.000 0.029 0.000 0.951 54 F HN 0.249 nan 8.300 nan 0.000 0.625 55 N N 0.153 118.989 118.700 0.227 0.000 2.936 55 N HA -0.196 4.543 4.740 -0.001 0.000 0.236 55 N C -0.484 175.108 175.510 0.136 0.000 0.930 55 N CA 0.536 53.678 53.050 0.154 0.000 0.966 55 N CB -1.347 37.220 38.487 0.133 0.000 1.090 55 N HN -0.004 nan 8.380 nan 0.000 0.592 56 I N 1.327 121.994 120.570 0.162 0.000 2.556 56 I HA 0.346 4.516 4.170 -0.001 0.000 0.284 56 I C 1.007 177.164 176.117 0.066 0.000 1.114 56 I CA 0.202 61.546 61.300 0.073 0.000 1.418 56 I CB 0.281 38.268 38.000 -0.022 0.000 1.394 56 I HN 0.346 nan 8.210 nan 0.000 0.552 57 A N 6.933 129.745 122.820 -0.014 0.000 2.291 57 A HA 0.578 4.897 4.320 -0.001 0.000 0.311 57 A C -0.500 176.810 177.584 -0.456 0.000 1.224 57 A CA -0.591 51.338 52.037 -0.181 0.000 0.821 57 A CB 0.220 19.134 19.000 -0.143 0.000 1.172 57 A HN 0.871 nan 8.150 nan 0.000 0.494 58 H N 0.028 118.816 119.070 -0.470 0.000 2.529 58 H HA 0.801 5.356 4.556 -0.001 0.000 0.348 58 H C -1.467 173.528 175.328 -0.554 0.000 1.152 58 H CA -0.824 54.953 56.048 -0.452 0.000 1.202 58 H CB 0.847 30.578 29.762 -0.052 0.000 1.562 58 H HN 0.517 nan 8.280 nan 0.000 0.515 59 Y N 0.864 121.212 120.300 0.081 0.000 2.602 59 Y HA 0.640 5.190 4.550 -0.001 0.000 0.342 59 Y C 0.261 176.223 175.900 0.104 0.000 1.029 59 Y CA -1.406 56.646 58.100 -0.081 0.000 1.080 59 Y CB 1.325 39.755 38.460 -0.051 0.000 1.284 59 Y HN 0.980 nan 8.280 nan 0.000 0.485 60 A N 0.962 123.910 122.820 0.213 0.000 2.425 60 A HA 0.061 4.381 4.320 -0.001 0.000 0.242 60 A C 1.358 179.112 177.584 0.284 0.000 1.077 60 A CA -0.255 52.002 52.037 0.366 0.000 0.781 60 A CB 0.501 19.764 19.000 0.438 0.000 1.020 60 A HN 0.986 nan 8.150 nan 0.000 0.494 61 Q N 0.567 120.494 119.800 0.211 0.000 2.135 61 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 61 Q C 1.908 177.907 176.000 -0.001 0.000 0.981 61 Q CA 1.822 57.691 55.803 0.110 0.000 0.856 61 Q CB -0.091 28.699 28.738 0.086 0.000 0.902 61 Q HN 0.817 nan 8.270 nan 0.000 0.425 62 R N -0.804 119.634 120.500 -0.103 0.000 2.127 62 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 62 R C 0.527 176.453 176.300 -0.624 0.000 1.134 62 R CA 1.143 56.974 56.100 -0.450 0.000 0.975 62 R CB -0.021 29.826 30.300 -0.755 0.000 0.865 62 R HN 0.199 nan 8.270 nan 0.000 0.447 63 F N 0.202 120.154 119.950 0.004 0.000 2.928 63 F HA 0.250 4.777 4.527 -0.001 0.000 0.337 63 F C 1.409 177.139 175.800 -0.117 0.000 1.259 63 F CA -0.532 57.430 58.000 -0.063 0.000 1.267 63 F CB 0.429 39.379 39.000 -0.084 0.000 0.986 63 F HN -0.210 nan 8.300 nan 0.000 0.507 64 Q N 0.950 120.765 119.800 0.025 0.000 1.941 64 Q HA 0.019 4.358 4.340 -0.001 0.000 0.201 64 Q C 1.734 177.669 176.000 -0.108 0.000 0.982 64 Q CA 1.419 57.222 55.803 -0.001 0.000 0.839 64 Q CB -0.561 28.198 28.738 0.035 0.000 0.904 64 Q HN 0.500 nan 8.270 nan 0.000 0.427 65 G N 0.492 109.246 108.800 -0.076 0.000 4.198 65 G HA2 0.310 4.270 3.960 -0.001 0.000 0.282 65 G HA3 0.310 4.270 3.960 -0.001 0.000 0.282 65 G C 0.616 175.458 174.900 -0.097 0.000 1.262 65 G CA -0.262 44.784 45.100 -0.090 0.000 1.473 65 G HN 0.152 nan 8.290 nan 0.000 0.624 66 R N -0.341 120.078 120.500 -0.135 0.000 2.709 66 R HA 0.154 4.493 4.340 -0.001 0.000 0.200 66 R C -0.578 175.616 176.300 -0.176 0.000 0.974 66 R CA 0.214 56.249 56.100 -0.108 0.000 1.416 66 R CB 0.975 31.257 30.300 -0.029 0.000 1.709 66 R HN 0.192 nan 8.270 nan 0.000 0.546 67 V N 1.828 121.572 119.914 -0.285 0.000 2.628 67 V HA 0.503 4.622 4.120 -0.001 0.000 0.306 67 V C -0.665 175.111 176.094 -0.530 0.000 1.045 67 V CA -0.730 61.338 62.300 -0.387 0.000 0.905 67 V CB 1.746 33.332 31.823 -0.395 0.000 0.997 67 V HN 0.319 nan 8.190 nan 0.000 0.436 68 S N 3.915 119.411 115.700 -0.341 0.000 2.789 68 S HA 0.659 5.128 4.470 -0.001 0.000 0.286 68 S C -0.981 173.595 174.600 -0.041 0.000 1.153 68 S CA -0.582 57.510 58.200 -0.180 0.000 1.084 68 S CB 0.745 63.875 63.200 -0.116 0.000 1.036 68 S HN 0.513 nan 8.310 nan 0.000 0.484 69 I N 4.154 124.832 120.570 0.179 0.000 2.325 69 I HA 0.389 4.558 4.170 -0.001 0.000 0.291 69 I C 0.606 176.823 176.117 0.166 0.000 1.019 69 I CA -0.247 61.133 61.300 0.133 0.000 1.302 69 I CB 1.323 39.446 38.000 0.205 0.000 1.401 69 I HN 0.806 nan 8.210 nan 0.000 0.485 70 T N 2.618 117.272 114.554 0.166 0.000 2.942 70 T HA 0.855 5.204 4.350 -0.001 0.000 0.289 70 T C -0.503 174.324 174.700 0.212 0.000 1.044 70 T CA -0.962 61.246 62.100 0.182 0.000 1.023 70 T CB 2.269 71.243 68.868 0.177 0.000 1.123 70 T HN 0.628 nan 8.240 nan 0.000 0.512 71 A N 1.103 124.040 122.820 0.195 0.000 2.343 71 A HA 0.613 4.932 4.320 -0.001 0.000 0.308 71 A C -0.942 176.753 177.584 0.186 0.000 1.092 71 A CA -0.705 51.462 52.037 0.217 0.000 0.751 71 A CB 1.217 20.363 19.000 0.244 0.000 1.203 71 A HN 0.813 nan 8.150 nan 0.000 0.452 72 D N 2.255 122.718 120.400 0.105 0.000 2.467 72 D HA 0.147 4.786 4.640 -0.001 0.000 0.220 72 D C 0.941 177.189 176.300 -0.087 0.000 1.103 72 D CA -0.070 53.955 54.000 0.043 0.000 0.886 72 D CB 1.051 41.893 40.800 0.071 0.000 1.025 72 D HN 0.731 nan 8.370 nan 0.000 0.514 73 E N 2.063 122.265 120.200 0.003 0.000 2.077 73 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 73 E C 1.489 178.020 176.600 -0.116 0.000 0.989 73 E CA 0.864 57.247 56.400 -0.028 0.000 0.800 73 E CB 0.286 30.030 29.700 0.073 0.000 0.746 73 E HN 0.365 nan 8.360 nan 0.000 0.452 74 S N -0.327 115.333 115.700 -0.066 0.000 2.359 74 S HA -0.205 4.264 4.470 -0.001 0.000 0.222 74 S C 2.118 176.650 174.600 -0.113 0.000 1.038 74 S CA 2.501 60.663 58.200 -0.062 0.000 1.051 74 S CB -0.693 62.492 63.200 -0.026 0.000 0.944 74 S HN 0.571 nan 8.310 nan 0.000 0.433 75 T N -1.668 112.803 114.554 -0.139 0.000 3.129 75 T HA 0.287 4.637 4.350 -0.001 0.000 0.251 75 T C 0.552 175.058 174.700 -0.323 0.000 1.117 75 T CA 0.819 62.821 62.100 -0.164 0.000 1.034 75 T CB -0.395 68.419 68.868 -0.089 0.000 0.968 75 T HN 0.362 nan 8.240 nan 0.000 0.526 76 S N 0.807 116.185 115.700 -0.537 0.000 3.711 76 S HA -0.124 4.345 4.470 -0.001 0.000 0.374 76 S C 0.066 173.987 174.600 -1.131 0.000 0.969 76 S CA 0.711 58.228 58.200 -1.138 0.000 1.198 76 S CB -2.217 60.550 63.200 -0.722 0.000 0.903 76 S HN 0.853 nan 8.310 nan 0.000 0.493 77 T N 1.049 115.119 114.554 -0.808 0.000 2.900 77 T HA 0.764 5.113 4.350 -0.001 0.000 0.295 77 T C -0.118 174.344 174.700 -0.396 0.000 1.044 77 T CA -0.041 61.747 62.100 -0.521 0.000 0.995 77 T CB 2.034 70.593 68.868 -0.514 0.000 1.072 77 T HN 0.601 nan 8.240 nan 0.000 0.473 78 A N 2.100 124.778 122.820 -0.236 0.000 2.330 78 A HA 0.827 5.147 4.320 -0.001 0.000 0.327 78 A C -1.630 175.899 177.584 -0.092 0.000 1.155 78 A CA -0.603 51.408 52.037 -0.044 0.000 0.803 78 A CB 0.580 19.680 19.000 0.167 0.000 1.208 78 A HN 0.742 nan 8.150 nan 0.000 0.477 79 Y N 0.820 121.278 120.300 0.265 0.000 2.485 79 Y HA 0.678 5.227 4.550 -0.001 0.000 0.345 79 Y C 0.147 175.968 175.900 -0.131 0.000 0.998 79 Y CA -1.163 56.991 58.100 0.090 0.000 1.059 79 Y CB 2.216 40.678 38.460 0.003 0.000 1.234 79 Y HN 0.567 nan 8.280 nan 0.000 0.461 80 M N 3.467 122.858 119.600 -0.349 0.000 2.073 80 M HA 0.239 4.718 4.480 -0.001 0.000 0.261 80 M C -1.145 174.818 176.300 -0.562 0.000 0.928 80 M CA -0.181 54.685 55.300 -0.723 0.000 1.006 80 M CB 1.157 32.663 32.600 -1.824 0.000 1.893 80 M HN 0.956 nan 8.290 nan 0.000 0.440 81 E N 3.948 123.937 120.200 -0.351 0.000 2.345 81 E HA 0.697 5.046 4.350 -0.001 0.000 0.259 81 E C -1.566 174.835 176.600 -0.332 0.000 1.117 81 E CA -0.417 55.802 56.400 -0.302 0.000 0.913 81 E CB 1.296 30.872 29.700 -0.207 0.000 1.057 81 E HN 0.773 nan 8.360 nan 0.000 0.432 82 L N 2.577 123.786 121.223 -0.023 0.000 2.611 82 L HA 0.353 4.693 4.340 -0.001 0.000 0.260 82 L C -0.408 176.465 176.870 0.005 0.000 0.924 82 L CA -0.746 54.090 54.840 -0.006 0.000 0.901 82 L CB 1.804 43.858 42.059 -0.008 0.000 1.369 82 L HN 0.690 nan 8.230 nan 0.000 0.415 83 R N 0.131 120.643 120.500 0.021 0.000 3.006 83 R HA 0.594 4.934 4.340 -0.001 0.000 0.235 83 R C 0.551 176.872 176.300 0.035 0.000 1.362 83 R CA -0.192 55.921 56.100 0.021 0.000 1.067 83 R CB 1.244 31.556 30.300 0.020 0.000 1.396 83 R HN 0.547 nan 8.270 nan 0.000 0.504 84 S N -1.108 114.609 115.700 0.029 0.000 2.428 84 S HA -0.138 4.332 4.470 -0.001 0.000 0.230 84 S C 1.495 176.125 174.600 0.050 0.000 1.014 84 S CA 1.022 59.243 58.200 0.035 0.000 0.957 84 S CB -0.253 62.959 63.200 0.020 0.000 0.784 84 S HN 0.754 nan 8.310 nan 0.000 0.499 85 E N 1.034 121.265 120.200 0.051 0.000 2.427 85 E HA -0.089 4.261 4.350 -0.001 0.000 0.196 85 E C 0.335 176.988 176.600 0.087 0.000 1.028 85 E CA 0.653 57.090 56.400 0.061 0.000 0.864 85 E CB -0.015 29.717 29.700 0.053 0.000 0.813 85 E HN 0.420 nan 8.360 nan 0.000 0.514 86 D N 0.366 120.829 120.400 0.106 0.000 2.349 86 D HA -0.024 4.615 4.640 -0.001 0.000 0.224 86 D C -0.159 176.240 176.300 0.164 0.000 1.029 86 D CA 0.367 54.464 54.000 0.162 0.000 0.879 86 D CB 0.068 40.971 40.800 0.171 0.000 0.906 86 D HN -0.038 nan 8.370 nan 0.000 0.528 87 T N 1.572 116.191 114.554 0.109 0.000 2.708 87 T HA 0.365 4.714 4.350 -0.001 0.000 0.271 87 T C 0.273 174.982 174.700 0.016 0.000 0.985 87 T CA 0.200 62.353 62.100 0.088 0.000 1.229 87 T CB 0.177 69.095 68.868 0.082 0.000 0.934 87 T HN 0.157 nan 8.240 nan 0.000 0.522 88 A N 3.455 126.240 122.820 -0.059 0.000 2.493 88 A HA 0.738 5.057 4.320 -0.001 0.000 0.300 88 A C -1.240 176.057 177.584 -0.478 0.000 1.152 88 A CA -0.820 51.030 52.037 -0.312 0.000 0.643 88 A CB 1.059 19.753 19.000 -0.510 0.000 1.316 88 A HN 0.532 nan 8.150 nan 0.000 0.469 89 V N 0.056 119.593 119.914 -0.628 0.000 2.513 89 V HA 0.635 4.755 4.120 -0.001 0.000 0.299 89 V C -1.355 174.221 176.094 -0.863 0.000 1.035 89 V CA -0.175 61.771 62.300 -0.590 0.000 0.889 89 V CB 0.972 32.507 31.823 -0.480 0.000 0.988 89 V HN 0.610 nan 8.190 nan 0.000 0.440 90 F N 3.944 123.732 119.950 -0.269 0.000 2.359 90 F HA 0.580 5.107 4.527 -0.001 0.000 0.369 90 F C -0.247 175.532 175.800 -0.035 0.000 1.084 90 F CA -0.692 57.242 58.000 -0.111 0.000 1.096 90 F CB 0.689 39.694 39.000 0.010 0.000 1.335 90 F HN 0.377 nan 8.300 nan 0.000 0.457 91 Y N 0.961 121.424 120.300 0.273 0.000 2.304 91 Y HA 0.393 4.942 4.550 -0.001 0.000 0.327 91 Y C 0.694 176.533 175.900 -0.101 0.000 1.209 91 Y CA -1.624 56.568 58.100 0.153 0.000 1.299 91 Y CB 0.715 39.340 38.460 0.275 0.000 1.249 91 Y HN 0.587 nan 8.280 nan 0.000 0.519 92 c N 1.151 119.624 118.600 -0.211 0.000 2.258 92 c HA 0.927 5.496 4.570 -0.001 0.000 0.321 92 c C 0.366 174.060 174.090 -0.660 0.000 1.168 92 c CA -1.108 54.761 56.329 -0.767 0.000 1.531 92 c CB -1.401 40.353 42.510 -1.260 0.000 2.095 92 c HN 0.933 nan 8.230 nan 0.000 0.449 93 A N 3.252 125.523 122.820 -0.915 0.000 2.264 93 A HA 0.913 5.232 4.320 -0.001 0.000 0.304 93 A C 0.137 177.350 177.584 -0.618 0.000 1.100 93 A CA -0.195 51.177 52.037 -1.108 0.000 0.839 93 A CB 0.924 18.695 19.000 -2.049 0.000 1.121 93 A HN 1.860 nan 8.150 nan 0.000 0.496 94 S N 0.610 116.147 115.700 -0.272 0.000 2.586 94 S HA 0.536 5.006 4.470 -0.001 0.000 0.296 94 S C -3.307 171.348 174.600 0.092 0.000 1.120 94 S CA -0.923 57.274 58.200 -0.005 0.000 0.927 94 S CB 1.319 64.525 63.200 0.009 0.000 1.114 94 S HN 0.363 nan 8.310 nan 0.000 0.453 95 P HA 0.100 nan 4.420 nan 0.000 0.266 95 P C -0.759 176.559 177.300 0.030 0.000 1.195 95 P CA 0.013 63.161 63.100 0.080 0.000 0.768 95 P CB -0.021 31.699 31.700 0.033 0.000 0.838 96 Y N 5.529 125.798 120.300 -0.051 0.000 2.904 96 Y HA -0.030 4.520 4.550 -0.001 0.000 0.336 96 Y C -1.589 174.191 175.900 -0.200 0.000 1.263 96 Y CA -1.039 56.995 58.100 -0.109 0.000 1.547 96 Y CB -0.290 38.130 38.460 -0.066 0.000 1.272 96 Y HN 0.389 nan 8.280 nan 0.000 0.596 97 P HA 0.046 nan 4.420 nan 0.000 0.264 97 P C -1.495 175.659 177.300 -0.244 0.000 1.537 97 P CA 0.224 62.943 63.100 -0.634 0.000 1.189 97 P CB -0.253 30.802 31.700 -1.075 0.000 1.687 98 N N 1.413 120.088 118.700 -0.041 0.000 2.488 98 N HA 0.013 4.752 4.740 -0.001 0.000 0.274 98 N C 0.845 176.339 175.510 -0.026 0.000 1.111 98 N CA -0.308 52.764 53.050 0.036 0.000 0.974 98 N CB 0.345 38.856 38.487 0.040 0.000 1.089 98 N HN 0.292 nan 8.380 nan 0.000 0.465 99 D N 1.877 122.273 120.400 -0.008 0.000 2.486 99 D HA -0.124 4.516 4.640 -0.001 0.000 0.264 99 D C -0.673 175.614 176.300 -0.023 0.000 1.305 99 D CA 0.327 54.315 54.000 -0.019 0.000 0.986 99 D CB -0.253 40.545 40.800 -0.003 0.000 0.980 99 D HN 0.352 nan 8.370 nan 0.000 0.492 100 F N 0.571 120.573 119.950 0.086 0.000 2.404 100 F HA 0.161 4.688 4.527 -0.001 0.000 0.359 100 F C 1.328 177.261 175.800 0.222 0.000 1.134 100 F CA -1.114 56.915 58.000 0.047 0.000 1.160 100 F CB 1.107 40.019 39.000 -0.148 0.000 1.186 100 F HN -0.190 nan 8.300 nan 0.000 0.526 101 D N 2.440 123.019 120.400 0.298 0.000 2.149 101 D HA 0.078 4.717 4.640 -0.001 0.000 0.206 101 D C 0.176 176.690 176.300 0.357 0.000 0.967 101 D CA 1.211 55.385 54.000 0.290 0.000 0.848 101 D CB 0.300 41.237 40.800 0.229 0.000 0.998 101 D HN 0.339 nan 8.370 nan 0.000 0.474 102 L N 0.166 121.536 121.223 0.244 0.000 2.317 102 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 102 L C -1.110 175.812 176.870 0.086 0.000 1.024 102 L CA -0.896 54.078 54.840 0.223 0.000 0.810 102 L CB 1.695 43.837 42.059 0.138 0.000 1.240 102 L HN -0.035 nan 8.230 nan 0.000 0.427 103 W N 0.921 122.222 121.300 0.002 0.000 2.785 103 W HA 0.618 5.277 4.660 -0.001 0.000 0.333 103 W C 0.500 177.008 176.519 -0.018 0.000 1.062 103 W CA -0.562 56.756 57.345 -0.044 0.000 1.233 103 W CB 1.888 31.282 29.460 -0.109 0.000 1.413 103 W HN 0.512 nan 8.180 nan 0.000 0.489 104 G N 2.070 110.970 108.800 0.165 0.000 2.554 104 G HA2 0.048 4.007 3.960 -0.001 0.000 0.238 104 G HA3 0.048 4.007 3.960 -0.001 0.000 0.238 104 G C 0.879 175.953 174.900 0.290 0.000 1.259 104 G CA -0.466 44.734 45.100 0.166 0.000 0.843 104 G HN 0.699 nan 8.290 nan 0.000 0.582 105 R N 0.707 121.335 120.500 0.213 0.000 2.152 105 R HA 0.075 4.414 4.340 -0.001 0.000 0.232 105 R C 1.009 177.492 176.300 0.304 0.000 1.117 105 R CA 1.192 57.416 56.100 0.208 0.000 0.981 105 R CB -0.330 30.049 30.300 0.132 0.000 0.870 105 R HN 1.160 nan 8.270 nan 0.000 0.451 106 G N -0.597 108.399 108.800 0.325 0.000 2.931 106 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.675 106 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.675 106 G C -0.945 174.009 174.900 0.089 0.000 1.339 106 G CA -0.680 44.550 45.100 0.217 0.000 0.866 106 G HN 0.068 nan 8.290 nan 0.000 0.616 107 T N 2.947 117.516 114.554 0.024 0.000 2.991 107 T HA 0.459 4.809 4.350 -0.001 0.000 0.347 107 T C 0.061 174.805 174.700 0.073 0.000 1.122 107 T CA -0.461 61.691 62.100 0.088 0.000 1.062 107 T CB 1.180 70.152 68.868 0.174 0.000 1.043 107 T HN 0.940 nan 8.240 nan 0.000 0.491 108 L N 4.985 126.230 121.223 0.037 0.000 2.380 108 L HA 0.585 4.925 4.340 -0.001 0.000 0.273 108 L C -0.696 176.228 176.870 0.090 0.000 1.138 108 L CA 0.115 54.971 54.840 0.027 0.000 0.832 108 L CB 0.640 42.701 42.059 0.003 0.000 1.124 108 L HN 0.385 nan 8.230 nan 0.000 0.454 109 V N 3.992 123.984 119.914 0.130 0.000 2.398 109 V HA 0.382 4.501 4.120 -0.001 0.000 0.282 109 V C -0.170 176.009 176.094 0.140 0.000 1.014 109 V CA -0.482 61.917 62.300 0.165 0.000 0.838 109 V CB 1.320 33.313 31.823 0.283 0.000 1.018 109 V HN 0.895 nan 8.190 nan 0.000 0.432 110 T N 1.586 116.214 114.554 0.123 0.000 2.799 110 T HA 0.642 4.992 4.350 -0.001 0.000 0.286 110 T C -0.312 174.485 174.700 0.161 0.000 0.973 110 T CA -0.683 61.503 62.100 0.144 0.000 1.035 110 T CB 1.749 70.710 68.868 0.155 0.000 0.932 110 T HN 0.218 nan 8.240 nan 0.000 0.469 111 V N 3.353 123.349 119.914 0.136 0.000 2.259 111 V HA 0.528 4.647 4.120 -0.001 0.000 0.267 111 V C 0.311 176.456 176.094 0.085 0.000 1.051 111 V CA -0.451 61.910 62.300 0.101 0.000 0.830 111 V CB 0.320 32.186 31.823 0.071 0.000 1.080 111 V HN 1.071 nan 8.190 nan 0.000 0.467 112 S N 5.575 121.330 115.700 0.091 0.000 2.542 112 S HA 0.659 5.128 4.470 -0.001 0.000 0.293 112 S C -2.000 172.520 174.600 -0.133 0.000 1.089 112 S CA -1.526 56.655 58.200 -0.032 0.000 0.961 112 S CB 2.463 65.624 63.200 -0.064 0.000 1.062 112 S HN 0.389 nan 8.310 nan 0.000 0.483 113 P HA 0.186 nan 4.420 nan 0.000 0.218 113 P C 0.124 177.285 177.300 -0.233 0.000 1.152 113 P CA 0.516 63.522 63.100 -0.157 0.000 0.826 113 P CB -0.064 31.560 31.700 -0.126 0.000 0.790 114 A N -0.316 122.272 122.820 -0.387 0.000 2.366 114 A HA 0.409 4.728 4.320 -0.001 0.000 0.249 114 A C 0.664 177.960 177.584 -0.479 0.000 1.084 114 A CA 0.278 52.055 52.037 -0.432 0.000 0.794 114 A CB -0.123 18.573 19.000 -0.508 0.000 1.034 114 A HN 0.055 nan 8.150 nan 0.000 0.491 115 S N -0.923 114.616 115.700 -0.269 0.000 2.768 115 S HA 0.474 4.944 4.470 -0.001 0.000 0.300 115 S C 0.151 174.740 174.600 -0.018 0.000 1.122 115 S CA -0.489 57.639 58.200 -0.119 0.000 0.995 115 S CB 0.953 64.124 63.200 -0.049 0.000 1.195 115 S HN 0.740 nan 8.310 nan 0.000 0.547 116 T N 2.697 117.314 114.554 0.105 0.000 2.736 116 T HA 0.073 4.422 4.350 -0.001 0.000 0.275 116 T C 0.001 174.758 174.700 0.095 0.000 0.962 116 T CA 0.755 62.963 62.100 0.179 0.000 1.214 116 T CB -0.540 68.421 68.868 0.154 0.000 0.904 116 T HN 0.326 nan 8.240 nan 0.000 0.529 117 K N 2.493 122.964 120.400 0.118 0.000 2.203 117 K HA 0.587 4.907 4.320 -0.001 0.000 0.251 117 K C 0.422 177.001 176.600 -0.034 0.000 0.944 117 K CA -0.804 55.510 56.287 0.045 0.000 0.829 117 K CB 1.437 33.976 32.500 0.065 0.000 1.125 117 K HN 0.631 nan 8.250 nan 0.000 0.430 118 G N 3.360 112.115 108.800 -0.074 0.000 2.403 118 G HA2 0.210 4.169 3.960 -0.001 0.000 0.259 118 G HA3 0.210 4.169 3.960 -0.001 0.000 0.259 118 G C -2.329 172.529 174.900 -0.069 0.000 1.244 118 G CA -1.173 43.834 45.100 -0.154 0.000 0.849 118 G HN 0.460 nan 8.290 nan 0.000 0.532 119 P HA 0.024 nan 4.420 nan 0.000 0.259 119 P C 0.092 177.361 177.300 -0.053 0.000 1.211 119 P CA 0.154 63.259 63.100 0.008 0.000 0.810 119 P CB 0.909 32.536 31.700 -0.123 0.000 0.815 120 S N 3.763 119.453 115.700 -0.016 0.000 2.414 120 S HA 0.190 4.659 4.470 -0.001 0.000 0.290 120 S C 0.185 174.512 174.600 -0.454 0.000 1.160 120 S CA -0.523 57.541 58.200 -0.226 0.000 1.069 120 S CB -0.376 62.743 63.200 -0.136 0.000 1.012 120 S HN 0.148 nan 8.310 nan 0.000 0.510 121 V N 6.720 126.331 119.914 -0.504 0.000 2.607 121 V HA 0.539 4.659 4.120 -0.001 0.000 0.289 121 V C -0.454 175.228 176.094 -0.687 0.000 1.053 121 V CA -0.242 61.804 62.300 -0.422 0.000 0.996 121 V CB 0.733 32.416 31.823 -0.234 0.000 0.995 121 V HN 0.783 nan 8.190 nan 0.000 0.476 122 F N 3.834 123.799 119.950 0.025 0.000 2.588 122 F HA 0.655 5.181 4.527 -0.001 0.000 0.314 122 F C -2.303 173.513 175.800 0.026 0.000 1.069 122 F CA -2.488 55.529 58.000 0.029 0.000 0.931 122 F CB 1.706 40.732 39.000 0.044 0.000 1.260 122 F HN 0.305 nan 8.300 nan 0.000 0.465 123 P HA 0.548 nan 4.420 nan 0.000 0.276 123 P C -1.282 176.102 177.300 0.140 0.000 1.252 123 P CA -0.464 62.717 63.100 0.136 0.000 0.802 123 P CB 1.037 32.802 31.700 0.107 0.000 1.035 124 L N 0.323 121.619 121.223 0.123 0.000 2.580 124 L HA 0.601 4.940 4.340 -0.001 0.000 0.266 124 L C -0.613 176.325 176.870 0.113 0.000 0.955 124 L CA -0.699 54.215 54.840 0.122 0.000 0.886 124 L CB 1.803 43.951 42.059 0.148 0.000 1.263 124 L HN 0.392 nan 8.230 nan 0.000 0.406 125 A N 4.272 127.145 122.820 0.088 0.000 2.320 125 A HA 0.963 5.282 4.320 -0.001 0.000 0.334 125 A C -2.527 175.099 177.584 0.070 0.000 1.147 125 A CA -1.400 50.683 52.037 0.076 0.000 0.820 125 A CB 0.654 19.689 19.000 0.059 0.000 1.218 125 A HN 0.429 nan 8.150 nan 0.000 0.482 126 P HA 0.239 nan 4.420 nan 0.000 0.269 126 P C -0.154 177.172 177.300 0.042 0.000 1.215 126 P CA -0.037 63.095 63.100 0.054 0.000 0.780 126 P CB 0.756 32.485 31.700 0.048 0.000 0.898 127 S N 0.269 115.992 115.700 0.038 0.000 2.617 127 S HA 0.258 4.728 4.470 -0.001 0.000 0.283 127 S C 1.196 175.811 174.600 0.025 0.000 1.189 127 S CA -0.435 57.783 58.200 0.030 0.000 1.036 127 S CB 0.470 63.687 63.200 0.029 0.000 1.014 127 S HN 0.319 nan 8.310 nan 0.000 0.522 128 S N 2.472 118.184 115.700 0.021 0.000 2.414 128 S HA 0.057 4.526 4.470 -0.001 0.000 0.227 128 S C 0.898 175.507 174.600 0.015 0.000 1.022 128 S CA 0.653 58.863 58.200 0.017 0.000 0.958 128 S CB -0.133 63.076 63.200 0.015 0.000 0.797 128 S HN 0.706 nan 8.310 nan 0.000 0.493 129 K N 2.928 123.337 120.400 0.015 0.000 2.222 129 K HA 0.243 4.562 4.320 -0.001 0.000 0.243 129 K C -1.114 175.495 176.600 0.016 0.000 1.160 129 K CA -0.035 56.260 56.287 0.014 0.000 1.090 129 K CB -0.050 32.457 32.500 0.012 0.000 1.694 129 K HN 0.037 nan 8.250 nan 0.000 0.361 130 S N 1.538 117.248 115.700 0.016 0.000 2.442 130 S HA 0.216 4.685 4.470 -0.001 0.000 0.297 130 S C -0.258 174.351 174.600 0.015 0.000 1.131 130 S CA -0.645 57.566 58.200 0.018 0.000 1.092 130 S CB 1.507 64.719 63.200 0.020 0.000 0.998 130 S HN 0.588 nan 8.310 nan 0.000 0.478 131 T N -0.968 113.595 114.554 0.015 0.000 3.542 131 T HA 0.320 4.670 4.350 -0.001 0.000 0.276 131 T C 0.532 175.240 174.700 0.013 0.000 1.412 131 T CA -0.570 61.538 62.100 0.013 0.000 1.664 131 T CB 0.653 69.527 68.868 0.011 0.000 0.863 131 T HN 0.431 nan 8.240 nan 0.000 0.661 132 S N 0.930 116.639 115.700 0.015 0.000 2.641 132 S HA 0.576 5.046 4.470 -0.001 0.000 0.239 132 S C 1.524 176.133 174.600 0.014 0.000 1.081 132 S CA 0.755 58.964 58.200 0.016 0.000 0.904 132 S CB 0.247 63.459 63.200 0.020 0.000 0.803 132 S HN 1.140 nan 8.310 nan 0.000 0.510 133 G N -1.075 107.733 108.800 0.014 0.000 4.553 133 G HA2 0.411 4.371 3.960 -0.001 0.000 0.222 133 G HA3 0.411 4.371 3.960 -0.001 0.000 0.222 133 G C 0.898 175.805 174.900 0.012 0.000 0.795 133 G CA 0.406 45.513 45.100 0.012 0.000 1.181 133 G HN 1.448 nan 8.290 nan 0.000 0.766 134 G N -0.437 108.370 108.800 0.013 0.000 2.358 134 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.224 134 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.224 134 G C 0.412 175.321 174.900 0.014 0.000 1.073 134 G CA 0.605 45.712 45.100 0.012 0.000 0.635 134 G HN 1.291 nan 8.290 nan 0.000 0.509 135 T N 2.059 116.622 114.554 0.016 0.000 2.767 135 T HA 0.742 5.091 4.350 -0.001 0.000 0.288 135 T C 0.738 175.452 174.700 0.024 0.000 0.963 135 T CA 0.612 62.724 62.100 0.019 0.000 1.019 135 T CB 1.676 70.555 68.868 0.018 0.000 0.923 135 T HN 1.148 nan 8.240 nan 0.000 0.468 136 A N 2.710 125.546 122.820 0.027 0.000 3.538 136 A HA 0.994 5.314 4.320 -0.001 0.000 0.174 136 A C -0.106 177.503 177.584 0.043 0.000 1.733 136 A CA -0.531 51.527 52.037 0.034 0.000 0.888 136 A CB 0.250 19.271 19.000 0.035 0.000 1.804 136 A HN 1.122 nan 8.150 nan 0.000 0.626 137 A N -1.191 121.661 122.820 0.053 0.000 2.513 137 A HA 0.562 4.881 4.320 -0.001 0.000 0.296 137 A C -0.744 176.892 177.584 0.087 0.000 1.052 137 A CA -0.390 51.687 52.037 0.067 0.000 0.714 137 A CB 0.378 19.425 19.000 0.078 0.000 1.279 137 A HN 1.792 nan 8.150 nan 0.000 0.397 138 L N 0.766 122.050 121.223 0.102 0.000 2.421 138 L HA 1.129 5.468 4.340 -0.001 0.000 0.267 138 L C 0.485 177.479 176.870 0.206 0.000 1.036 138 L CA -0.047 54.883 54.840 0.149 0.000 0.829 138 L CB 0.820 42.981 42.059 0.171 0.000 1.437 138 L HN 1.473 nan 8.230 nan 0.000 0.488 139 G N -2.314 106.655 108.800 0.281 0.000 2.428 139 G HA2 0.498 4.458 3.960 -0.001 0.000 0.304 139 G HA3 0.498 4.458 3.960 -0.001 0.000 0.304 139 G C -2.038 173.057 174.900 0.325 0.000 1.303 139 G CA -0.196 45.121 45.100 0.362 0.000 0.825 139 G HN 0.814 nan 8.290 nan 0.000 0.484 140 c N 0.454 119.225 118.600 0.286 0.000 3.078 140 c HA 0.417 4.986 4.570 -0.001 0.000 0.320 140 c C -0.145 174.049 174.090 0.173 0.000 1.039 140 c CA -0.646 55.775 56.329 0.152 0.000 1.386 140 c CB -0.236 42.259 42.510 -0.025 0.000 1.836 140 c HN 0.777 nan 8.230 nan 0.000 0.514 141 L N 4.126 125.472 121.223 0.204 0.000 2.536 141 L HA 0.366 4.706 4.340 -0.001 0.000 0.282 141 L C -0.062 176.973 176.870 0.275 0.000 1.147 141 L CA 0.659 55.640 54.840 0.236 0.000 0.936 141 L CB 0.118 42.308 42.059 0.218 0.000 1.279 141 L HN 0.487 nan 8.230 nan 0.000 0.461 142 V N 6.150 126.201 119.914 0.228 0.000 2.427 142 V HA 0.294 4.414 4.120 -0.001 0.000 0.268 142 V C 0.408 176.730 176.094 0.379 0.000 1.046 142 V CA -0.312 62.117 62.300 0.215 0.000 0.970 142 V CB 0.603 32.469 31.823 0.072 0.000 1.001 142 V HN 0.747 nan 8.190 nan 0.000 0.476 143 K N 3.341 123.996 120.400 0.424 0.000 2.375 143 K HA 0.437 4.756 4.320 -0.001 0.000 0.249 143 K C -1.238 175.610 176.600 0.413 0.000 0.942 143 K CA -0.645 55.904 56.287 0.438 0.000 0.806 143 K CB 1.395 34.149 32.500 0.423 0.000 1.227 143 K HN 0.696 nan 8.250 nan 0.000 0.430 144 D N 2.339 122.909 120.400 0.284 0.000 4.044 144 D HA -0.208 4.431 4.640 -0.001 0.000 0.242 144 D C -1.315 175.154 176.300 0.281 0.000 1.076 144 D CA 1.335 55.450 54.000 0.191 0.000 1.171 144 D CB -1.236 39.676 40.800 0.188 0.000 0.866 144 D HN 0.544 nan 8.370 nan 0.000 0.413 145 Y N -0.928 119.499 120.300 0.212 0.000 2.689 145 Y HA 0.815 5.364 4.550 -0.001 0.000 0.333 145 Y C -1.440 174.716 175.900 0.426 0.000 1.208 145 Y CA -1.681 56.559 58.100 0.233 0.000 1.055 145 Y CB 1.483 40.066 38.460 0.206 0.000 1.304 145 Y HN 0.119 nan 8.280 nan 0.000 0.455 146 F N 2.146 122.335 119.950 0.397 0.000 2.689 146 F HA 0.504 5.030 4.527 -0.001 0.000 0.314 146 F C -2.919 173.105 175.800 0.374 0.000 1.068 146 F CA -1.224 56.981 58.000 0.343 0.000 1.023 146 F CB 1.896 40.941 39.000 0.074 0.000 1.264 146 F HN 0.486 nan 8.300 nan 0.000 0.474 147 P HA 0.283 nan 4.420 nan 0.000 0.346 147 P C -1.051 176.257 177.300 0.013 0.000 1.306 147 P CA 0.002 62.864 63.100 -0.397 0.000 0.778 147 P CB 1.083 32.560 31.700 -0.370 0.000 1.710 148 E N -0.197 119.927 120.200 -0.126 0.000 2.250 148 E HA 0.395 4.744 4.350 -0.001 0.000 0.269 148 E C -1.623 174.882 176.600 -0.159 0.000 1.018 148 E CA -1.395 54.925 56.400 -0.132 0.000 0.873 148 E CB 0.209 29.785 29.700 -0.207 0.000 1.134 148 E HN 0.437 nan 8.360 nan 0.000 0.403 149 P HA 0.439 nan 4.420 nan 0.000 0.344 149 P C -0.925 176.238 177.300 -0.229 0.000 1.282 149 P CA -0.583 62.419 63.100 -0.163 0.000 0.769 149 P CB 1.137 32.761 31.700 -0.127 0.000 1.561 150 V N -0.086 119.720 119.914 -0.180 0.000 2.928 150 V HA 0.224 4.343 4.120 -0.001 0.000 0.257 150 V C -0.868 175.138 176.094 -0.147 0.000 1.105 150 V CA -0.206 61.969 62.300 -0.208 0.000 0.939 150 V CB 0.521 32.153 31.823 -0.319 0.000 1.058 150 V HN 0.825 nan 8.190 nan 0.000 0.495 151 T N 3.321 117.809 114.554 -0.110 0.000 2.814 151 T HA 0.562 4.911 4.350 -0.001 0.000 0.297 151 T C -0.001 174.659 174.700 -0.066 0.000 0.956 151 T CA -0.382 61.676 62.100 -0.069 0.000 1.123 151 T CB 1.321 70.158 68.868 -0.052 0.000 0.902 151 T HN 0.808 nan 8.240 nan 0.000 0.528 152 V N 3.931 123.825 119.914 -0.034 0.000 2.192 152 V HA 0.312 4.432 4.120 -0.001 0.000 0.264 152 V C 0.837 176.959 176.094 0.046 0.000 1.155 152 V CA -0.840 61.438 62.300 -0.036 0.000 1.005 152 V CB -0.701 31.125 31.823 0.006 0.000 1.201 152 V HN 1.123 nan 8.190 nan 0.000 0.468 153 S N 1.396 117.105 115.700 0.014 0.000 2.632 153 S HA 0.629 5.098 4.470 -0.001 0.000 0.271 153 S C -1.087 173.568 174.600 0.093 0.000 1.260 153 S CA -0.589 57.684 58.200 0.122 0.000 1.010 153 S CB 1.100 64.332 63.200 0.053 0.000 0.965 153 S HN 0.484 nan 8.310 nan 0.000 0.534 154 W N 1.400 122.663 121.300 -0.062 0.000 2.363 154 W HA 0.503 5.162 4.660 -0.001 0.000 0.314 154 W C 0.032 176.523 176.519 -0.047 0.000 0.994 154 W CA -0.990 56.326 57.345 -0.048 0.000 1.449 154 W CB -0.483 28.927 29.460 -0.082 0.000 1.248 154 W HN 0.822 nan 8.180 nan 0.000 0.409 155 N N 1.392 120.171 118.700 0.132 0.000 2.741 155 N HA -0.245 4.495 4.740 -0.001 0.000 0.250 155 N C 0.273 175.818 175.510 0.060 0.000 1.115 155 N CA 1.589 54.695 53.050 0.095 0.000 0.724 155 N CB -1.678 36.895 38.487 0.142 0.000 1.090 155 N HN 0.439 nan 8.380 nan 0.000 0.558 156 S N -1.958 113.770 115.700 0.047 0.000 3.698 156 S HA -0.035 4.434 4.470 -0.001 0.000 0.338 156 S C 0.682 175.290 174.600 0.012 0.000 1.089 156 S CA 1.711 59.926 58.200 0.024 0.000 0.991 156 S CB -1.577 61.631 63.200 0.014 0.000 0.909 156 S HN 1.793 nan 8.310 nan 0.000 0.485 157 G N -1.082 107.726 108.800 0.014 0.000 2.599 157 G HA2 0.357 4.317 3.960 -0.001 0.000 0.440 157 G HA3 0.357 4.317 3.960 -0.001 0.000 0.440 157 G C 0.250 175.100 174.900 -0.082 0.000 1.018 157 G CA 0.346 45.423 45.100 -0.039 0.000 1.311 157 G HN 1.295 nan 8.290 nan 0.000 0.604 158 A N 0.575 123.296 122.820 -0.165 0.000 1.973 158 A HA 0.785 5.105 4.320 -0.001 0.000 0.210 158 A C 0.709 177.911 177.584 -0.636 0.000 1.200 158 A CA 1.644 53.440 52.037 -0.402 0.000 0.707 158 A CB 0.424 19.108 19.000 -0.526 0.000 0.862 158 A HN 1.710 nan 8.150 nan 0.000 0.461 159 L N -1.813 119.093 121.223 -0.528 0.000 2.545 159 L HA 0.408 4.747 4.340 -0.001 0.000 0.258 159 L C 0.692 177.370 176.870 -0.319 0.000 0.942 159 L CA 0.605 55.193 54.840 -0.420 0.000 0.855 159 L CB 1.903 43.659 42.059 -0.504 0.000 1.374 159 L HN 0.193 nan 8.230 nan 0.000 0.411 160 T N -2.446 111.971 114.554 -0.228 0.000 3.040 160 T HA 0.296 4.645 4.350 -0.001 0.000 0.250 160 T C 0.397 174.973 174.700 -0.207 0.000 1.058 160 T CA 0.189 62.171 62.100 -0.197 0.000 0.988 160 T CB -0.048 68.738 68.868 -0.136 0.000 0.993 160 T HN 0.378 nan 8.240 nan 0.000 0.519 161 S N 0.734 116.309 115.700 -0.208 0.000 2.437 161 S HA 0.602 5.072 4.470 -0.001 0.000 0.305 161 S C 1.243 175.703 174.600 -0.233 0.000 1.109 161 S CA -0.163 57.926 58.200 -0.185 0.000 1.099 161 S CB 1.062 64.192 63.200 -0.117 0.000 1.004 161 S HN 0.789 nan 8.310 nan 0.000 0.475 162 G N 1.693 110.331 108.800 -0.271 0.000 2.199 162 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 162 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 162 G C 0.114 174.705 174.900 -0.514 0.000 0.982 162 G CA -0.055 44.880 45.100 -0.276 0.000 0.632 162 G HN 0.731 nan 8.290 nan 0.000 0.529 163 V N 3.097 122.664 119.914 -0.577 0.000 2.421 163 V HA 0.313 4.432 4.120 -0.001 0.000 0.271 163 V C 0.323 176.012 176.094 -0.675 0.000 1.031 163 V CA -0.052 61.914 62.300 -0.556 0.000 1.032 163 V CB 0.580 32.125 31.823 -0.463 0.000 1.009 163 V HN 0.373 nan 8.190 nan 0.000 0.477 164 H N 2.897 121.772 119.070 -0.324 0.000 2.530 164 H HA 0.219 4.774 4.556 -0.001 0.000 0.246 164 H C 0.171 175.114 175.328 -0.641 0.000 1.346 164 H CA -0.453 55.286 56.048 -0.515 0.000 1.424 164 H CB 0.939 30.283 29.762 -0.696 0.000 1.445 164 H HN 0.501 nan 8.280 nan 0.000 0.511 165 T N 4.012 118.411 114.554 -0.257 0.000 3.162 165 T HA 0.066 4.416 4.350 -0.001 0.000 0.264 165 T C 0.716 175.363 174.700 -0.087 0.000 0.959 165 T CA -0.154 61.878 62.100 -0.113 0.000 1.118 165 T CB -0.907 67.954 68.868 -0.012 0.000 0.979 165 T HN 0.143 nan 8.240 nan 0.000 0.679 166 F N 3.369 123.387 119.950 0.114 0.000 2.586 166 F HA 0.253 4.780 4.527 -0.001 0.000 0.344 166 F C -1.309 174.535 175.800 0.074 0.000 1.188 166 F CA -1.958 56.096 58.000 0.090 0.000 1.359 166 F CB -0.492 38.562 39.000 0.090 0.000 1.129 166 F HN 0.314 nan 8.300 nan 0.000 0.609 167 P HA 0.295 nan 4.420 nan 0.000 0.272 167 P C -1.209 176.176 177.300 0.142 0.000 1.240 167 P CA -0.463 62.726 63.100 0.147 0.000 0.791 167 P CB 0.508 32.277 31.700 0.115 0.000 0.978 168 A N 0.836 123.694 122.820 0.063 0.000 2.304 168 A HA 0.606 4.926 4.320 -0.001 0.000 0.301 168 A C -0.246 177.382 177.584 0.075 0.000 1.132 168 A CA -0.362 51.705 52.037 0.050 0.000 0.819 168 A CB 0.289 19.193 19.000 -0.161 0.000 1.094 168 A HN 0.429 nan 8.150 nan 0.000 0.492 169 V N -0.028 119.998 119.914 0.186 0.000 2.876 169 V HA 0.720 4.839 4.120 -0.001 0.000 0.312 169 V C -0.819 175.454 176.094 0.299 0.000 1.085 169 V CA -1.065 61.363 62.300 0.213 0.000 0.945 169 V CB 1.292 33.187 31.823 0.118 0.000 1.017 169 V HN 0.631 nan 8.190 nan 0.000 0.428 170 L N 4.512 125.862 121.223 0.212 0.000 2.313 170 L HA 0.420 4.759 4.340 -0.001 0.000 0.282 170 L C 0.886 177.759 176.870 0.005 0.000 1.092 170 L CA 0.397 55.255 54.840 0.030 0.000 0.831 170 L CB 0.435 42.490 42.059 -0.007 0.000 1.159 170 L HN 0.697 nan 8.230 nan 0.000 0.442 171 Q N 1.480 121.261 119.800 -0.032 0.000 2.697 171 Q HA 0.138 4.477 4.340 -0.001 0.000 0.196 171 Q C 1.367 177.350 176.000 -0.029 0.000 1.121 171 Q CA -0.041 55.751 55.803 -0.019 0.000 1.151 171 Q CB 0.288 29.013 28.738 -0.021 0.000 1.250 171 Q HN 0.680 nan 8.270 nan 0.000 0.658 172 S N 0.324 116.011 115.700 -0.022 0.000 2.387 172 S HA -0.172 4.298 4.470 -0.001 0.000 0.230 172 S C 1.708 176.285 174.600 -0.038 0.000 1.035 172 S CA 1.532 59.718 58.200 -0.024 0.000 1.014 172 S CB -0.200 62.988 63.200 -0.019 0.000 0.836 172 S HN 0.694 nan 8.310 nan 0.000 0.466 173 S N 1.210 116.880 115.700 -0.050 0.000 2.211 173 S HA 0.314 4.783 4.470 -0.001 0.000 0.158 173 S C 1.455 175.995 174.600 -0.100 0.000 1.361 173 S CA 0.556 58.714 58.200 -0.070 0.000 2.285 173 S CB -0.786 62.370 63.200 -0.072 0.000 0.432 173 S HN 0.477 nan 8.310 nan 0.000 0.351 174 G N -0.128 108.585 108.800 -0.144 0.000 4.765 174 G HA2 0.498 4.457 3.960 -0.001 0.000 0.276 174 G HA3 0.498 4.457 3.960 -0.001 0.000 0.276 174 G C -0.067 174.677 174.900 -0.260 0.000 0.986 174 G CA -0.379 44.598 45.100 -0.205 0.000 0.755 174 G HN 0.367 nan 8.290 nan 0.000 0.391 175 L N -0.901 120.192 121.223 -0.218 0.000 2.805 175 L HA 0.720 5.060 4.340 -0.001 0.000 0.242 175 L C -0.323 176.291 176.870 -0.426 0.000 1.180 175 L CA -1.371 53.336 54.840 -0.222 0.000 1.001 175 L CB 0.806 42.805 42.059 -0.101 0.000 1.864 175 L HN -0.004 nan 8.230 nan 0.000 0.551 176 Y N -1.066 119.065 120.300 -0.282 0.000 2.605 176 Y HA 0.562 5.112 4.550 -0.001 0.000 0.343 176 Y C -0.290 175.382 175.900 -0.380 0.000 1.036 176 Y CA -1.129 56.675 58.100 -0.493 0.000 1.065 176 Y CB 2.157 39.983 38.460 -1.056 0.000 1.288 176 Y HN 0.320 nan 8.280 nan 0.000 0.481 177 S N 2.130 117.897 115.700 0.111 0.000 2.599 177 S HA 0.644 5.114 4.470 -0.001 0.000 0.269 177 S C -1.757 173.013 174.600 0.283 0.000 1.135 177 S CA -0.644 57.706 58.200 0.251 0.000 1.027 177 S CB -0.251 63.050 63.200 0.168 0.000 1.129 177 S HN 0.618 nan 8.310 nan 0.000 0.458 178 L N 2.341 123.788 121.223 0.372 0.000 2.391 178 L HA 1.002 5.341 4.340 -0.001 0.000 0.266 178 L C -0.124 176.925 176.870 0.299 0.000 1.035 178 L CA -0.693 54.332 54.840 0.308 0.000 0.877 178 L CB 1.095 43.332 42.059 0.297 0.000 1.504 178 L HN 0.398 nan 8.230 nan 0.000 0.503 179 S N -0.419 115.504 115.700 0.372 0.000 2.488 179 S HA 0.229 4.699 4.470 -0.001 0.000 0.151 179 S C -0.565 174.303 174.600 0.447 0.000 1.401 179 S CA -0.409 58.033 58.200 0.404 0.000 1.221 179 S CB 0.482 63.911 63.200 0.381 0.000 1.407 179 S HN 0.715 nan 8.310 nan 0.000 0.406 180 S N 3.105 118.990 115.700 0.309 0.000 2.423 180 S HA 0.427 4.897 4.470 -0.001 0.000 0.302 180 S C 0.468 175.292 174.600 0.375 0.000 1.143 180 S CA -0.370 58.000 58.200 0.283 0.000 1.080 180 S CB -0.709 62.679 63.200 0.314 0.000 1.081 180 S HN 0.596 nan 8.310 nan 0.000 0.522 181 V N 3.194 123.240 119.914 0.220 0.000 3.234 181 V HA 0.994 5.113 4.120 -0.001 0.000 0.317 181 V C -0.067 175.989 176.094 -0.064 0.000 1.147 181 V CA -0.725 61.685 62.300 0.183 0.000 1.037 181 V CB 1.548 33.502 31.823 0.219 0.000 1.148 181 V HN 0.576 nan 8.190 nan 0.000 0.455 182 V N 0.379 120.226 119.914 -0.112 0.000 3.108 182 V HA 0.683 4.803 4.120 -0.001 0.000 0.287 182 V C -0.594 175.435 176.094 -0.109 0.000 1.436 182 V CA 0.466 62.615 62.300 -0.253 0.000 1.001 182 V CB 2.494 33.936 31.823 -0.635 0.000 1.141 182 V HN 1.569 nan 8.190 nan 0.000 0.443 183 T N 3.048 117.551 114.554 -0.085 0.000 2.771 183 T HA 0.827 5.176 4.350 -0.001 0.000 0.281 183 T C -0.455 174.230 174.700 -0.025 0.000 0.982 183 T CA -0.165 61.922 62.100 -0.022 0.000 0.978 183 T CB 1.158 70.034 68.868 0.014 0.000 0.930 183 T HN 1.696 nan 8.240 nan 0.000 0.447 184 V N -0.144 119.777 119.914 0.012 0.000 3.102 184 V HA 0.828 4.948 4.120 -0.001 0.000 0.312 184 V C -2.971 173.140 176.094 0.028 0.000 1.135 184 V CA -3.075 59.247 62.300 0.036 0.000 1.022 184 V CB 0.953 32.835 31.823 0.098 0.000 1.056 184 V HN 0.649 nan 8.190 nan 0.000 0.436 185 P HA 0.151 nan 4.420 nan 0.000 0.266 185 P C 0.842 178.149 177.300 0.012 0.000 1.193 185 P CA 0.422 63.532 63.100 0.016 0.000 0.770 185 P CB 0.564 32.273 31.700 0.014 0.000 0.836 186 S N -0.609 115.098 115.700 0.011 0.000 2.660 186 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 186 S C 0.829 175.432 174.600 0.004 0.000 0.966 186 S CA 0.404 58.610 58.200 0.010 0.000 0.940 186 S CB -0.956 62.251 63.200 0.011 0.000 0.773 186 S HN 0.435 nan 8.310 nan 0.000 0.535 187 S N 1.180 116.880 115.700 0.000 0.000 2.489 187 S HA 0.378 4.848 4.470 -0.001 0.000 0.237 187 S C 0.396 174.986 174.600 -0.017 0.000 1.220 187 S CA -0.250 57.947 58.200 -0.006 0.000 1.231 187 S CB -0.345 62.853 63.200 -0.003 0.000 0.900 187 S HN 0.505 nan 8.310 nan 0.000 0.492 188 S N 0.231 115.918 115.700 -0.023 0.000 2.668 188 S HA 0.409 4.878 4.470 -0.001 0.000 0.244 188 S C 0.686 175.260 174.600 -0.043 0.000 1.140 188 S CA -0.631 57.538 58.200 -0.051 0.000 1.134 188 S CB -0.514 62.642 63.200 -0.074 0.000 0.954 188 S HN 0.436 nan 8.310 nan 0.000 0.490 189 L N 0.583 121.790 121.223 -0.026 0.000 2.023 189 L HA 0.320 4.660 4.340 -0.001 0.000 0.205 189 L C 2.195 179.052 176.870 -0.022 0.000 1.073 189 L CA 1.573 56.404 54.840 -0.016 0.000 0.745 189 L CB -0.308 41.746 42.059 -0.007 0.000 0.900 189 L HN 0.646 nan 8.230 nan 0.000 0.435 190 G N -2.264 106.520 108.800 -0.026 0.000 4.000 190 G HA2 0.034 3.993 3.960 -0.001 0.000 0.260 190 G HA3 0.034 3.993 3.960 -0.001 0.000 0.260 190 G C 1.125 176.006 174.900 -0.032 0.000 1.047 190 G CA 0.608 45.693 45.100 -0.026 0.000 0.860 190 G HN 0.255 nan 8.290 nan 0.000 0.464 191 T N -2.708 111.822 114.554 -0.039 0.000 2.978 191 T HA 0.293 4.642 4.350 -0.001 0.000 0.262 191 T C 0.722 175.386 174.700 -0.059 0.000 1.063 191 T CA 0.936 63.013 62.100 -0.039 0.000 1.140 191 T CB 0.388 69.237 68.868 -0.032 0.000 0.886 191 T HN 0.291 nan 8.240 nan 0.000 0.470 192 Q N -0.002 119.739 119.800 -0.100 0.000 2.599 192 Q HA 0.423 4.762 4.340 -0.001 0.000 0.248 192 Q C -2.107 173.722 176.000 -0.285 0.000 0.964 192 Q CA -0.228 55.477 55.803 -0.164 0.000 1.011 192 Q CB 1.488 30.127 28.738 -0.165 0.000 1.592 192 Q HN 0.233 nan 8.270 nan 0.000 0.443 193 T N 3.378 117.765 114.554 -0.278 0.000 2.916 193 T HA 0.593 4.943 4.350 -0.001 0.000 0.298 193 T C -1.234 173.334 174.700 -0.221 0.000 1.031 193 T CA -0.420 61.502 62.100 -0.297 0.000 0.993 193 T CB 0.408 69.221 68.868 -0.093 0.000 1.045 193 T HN 0.383 nan 8.240 nan 0.000 0.454 194 Y N 1.353 121.758 120.300 0.175 0.000 2.316 194 Y HA 0.647 5.196 4.550 -0.001 0.000 0.324 194 Y C 0.261 176.312 175.900 0.252 0.000 1.267 194 Y CA -1.433 56.822 58.100 0.258 0.000 1.311 194 Y CB 0.381 39.078 38.460 0.395 0.000 1.267 194 Y HN 0.400 nan 8.280 nan 0.000 0.516 195 I N 1.503 122.261 120.570 0.313 0.000 2.404 195 I HA 0.263 4.432 4.170 -0.001 0.000 0.293 195 I C -0.674 175.274 176.117 -0.282 0.000 0.992 195 I CA -0.811 60.494 61.300 0.008 0.000 1.149 195 I CB 1.198 39.193 38.000 -0.009 0.000 1.315 195 I HN 0.690 nan 8.210 nan 0.000 0.446 196 c N 2.305 120.451 118.600 -0.758 0.000 2.262 196 c HA 0.429 4.998 4.570 -0.001 0.000 0.413 196 c C 0.203 173.942 174.090 -0.585 0.000 1.019 196 c CA -1.238 54.341 56.329 -1.250 0.000 1.320 196 c CB -2.445 39.067 42.510 -1.663 0.000 1.657 196 c HN 0.685 nan 8.230 nan 0.000 0.510 197 N N 1.520 119.999 118.700 -0.369 0.000 2.412 197 N HA 0.283 5.022 4.740 -0.001 0.000 0.279 197 N C -0.177 175.219 175.510 -0.191 0.000 1.287 197 N CA 0.215 53.141 53.050 -0.207 0.000 0.948 197 N CB 0.527 38.945 38.487 -0.115 0.000 1.255 197 N HN 0.617 nan 8.380 nan 0.000 0.485 198 V N 3.015 122.822 119.914 -0.178 0.000 2.439 198 V HA 0.314 4.433 4.120 -0.001 0.000 0.282 198 V C 0.247 176.282 176.094 -0.098 0.000 1.039 198 V CA -0.724 61.487 62.300 -0.148 0.000 0.913 198 V CB 0.980 32.705 31.823 -0.164 0.000 0.983 198 V HN 0.639 nan 8.190 nan 0.000 0.460 199 N N 2.114 120.768 118.700 -0.077 0.000 2.592 199 N HA 0.533 5.272 4.740 -0.001 0.000 0.292 199 N C -0.693 174.830 175.510 0.021 0.000 1.260 199 N CA -0.564 52.466 53.050 -0.033 0.000 0.910 199 N CB 1.537 40.000 38.487 -0.039 0.000 1.257 199 N HN 0.787 nan 8.380 nan 0.000 0.569 200 H N 0.542 119.571 119.070 -0.067 0.000 3.770 200 H HA 0.089 4.644 4.556 -0.001 0.000 0.497 200 H C -0.069 175.247 175.328 -0.021 0.000 1.702 200 H CA -0.088 55.930 56.048 -0.050 0.000 1.556 200 H CB 0.090 29.823 29.762 -0.048 0.000 2.677 200 H HN 0.566 nan 8.280 nan 0.000 0.710 201 K N 0.996 121.389 120.400 -0.011 0.000 2.113 201 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 201 K C -1.020 175.623 176.600 0.072 0.000 1.047 201 K CA 1.633 57.933 56.287 0.021 0.000 0.928 201 K CB -0.393 32.094 32.500 -0.022 0.000 0.716 201 K HN 0.332 nan 8.250 nan 0.000 0.446 202 P HA -0.153 nan 4.420 nan 0.000 0.218 202 P C 0.771 178.209 177.300 0.229 0.000 1.146 202 P CA 1.532 64.708 63.100 0.125 0.000 0.813 202 P CB 0.108 31.860 31.700 0.086 0.000 0.778 203 S N -3.919 111.996 115.700 0.360 0.000 2.819 203 S HA 0.194 4.663 4.470 -0.001 0.000 0.249 203 S C 0.462 175.122 174.600 0.099 0.000 1.030 203 S CA -0.407 57.888 58.200 0.159 0.000 1.052 203 S CB -1.036 62.167 63.200 0.004 0.000 1.017 203 S HN -0.045 nan 8.310 nan 0.000 0.576 204 N N 1.454 120.230 118.700 0.127 0.000 2.678 204 N HA -0.143 4.596 4.740 -0.001 0.000 0.249 204 N C -0.776 174.757 175.510 0.039 0.000 1.119 204 N CA 1.427 54.518 53.050 0.068 0.000 0.718 204 N CB -1.791 36.719 38.487 0.039 0.000 1.060 204 N HN 0.532 nan 8.380 nan 0.000 0.552 205 T N 0.425 115.004 114.554 0.041 0.000 2.832 205 T HA 0.293 4.642 4.350 -0.001 0.000 0.296 205 T C 0.502 175.200 174.700 -0.003 0.000 0.968 205 T CA -0.143 61.952 62.100 -0.009 0.000 1.107 205 T CB 1.676 70.503 68.868 -0.069 0.000 0.916 205 T HN 0.128 nan 8.240 nan 0.000 0.517 206 K N 1.944 122.328 120.400 -0.027 0.000 2.385 206 K HA 0.743 5.062 4.320 -0.001 0.000 0.248 206 K C -1.759 174.805 176.600 -0.061 0.000 0.955 206 K CA -0.791 55.472 56.287 -0.039 0.000 0.816 206 K CB 1.719 34.200 32.500 -0.031 0.000 1.250 206 K HN 0.360 nan 8.250 nan 0.000 0.434 207 V N 2.543 122.410 119.914 -0.079 0.000 2.668 207 V HA 0.220 4.340 4.120 -0.001 0.000 0.304 207 V C -1.319 174.713 176.094 -0.104 0.000 1.071 207 V CA -0.806 61.437 62.300 -0.095 0.000 0.894 207 V CB 1.937 33.687 31.823 -0.121 0.000 1.008 207 V HN 0.819 nan 8.190 nan 0.000 0.425 208 D N 2.846 123.193 120.400 -0.088 0.000 3.035 208 D HA 0.156 4.795 4.640 -0.001 0.000 0.290 208 D C 0.218 176.465 176.300 -0.088 0.000 1.360 208 D CA -0.461 53.488 54.000 -0.085 0.000 0.862 208 D CB 0.882 41.649 40.800 -0.055 0.000 1.078 208 D HN 0.323 nan 8.370 nan 0.000 0.487 209 K N 1.684 122.015 120.400 -0.116 0.000 2.382 209 K HA -0.001 4.318 4.320 -0.001 0.000 0.286 209 K C 0.047 176.588 176.600 -0.098 0.000 1.062 209 K CA -0.203 56.024 56.287 -0.101 0.000 1.000 209 K CB 0.260 32.691 32.500 -0.115 0.000 0.954 209 K HN -0.107 nan 8.250 nan 0.000 0.470 210 K N 3.906 124.276 120.400 -0.050 0.000 2.297 210 K HA 0.147 4.467 4.320 -0.001 0.000 0.286 210 K C -0.821 175.781 176.600 0.003 0.000 1.053 210 K CA -0.667 55.607 56.287 -0.021 0.000 0.940 210 K CB 0.670 33.167 32.500 -0.006 0.000 1.019 210 K HN 0.348 nan 8.250 nan 0.000 0.475 211 V N 4.807 124.742 119.914 0.036 0.000 2.485 211 V HA 0.017 4.136 4.120 -0.001 0.000 0.287 211 V C -0.134 175.999 176.094 0.064 0.000 1.022 211 V CA 0.304 62.653 62.300 0.081 0.000 1.067 211 V CB 0.536 32.472 31.823 0.187 0.000 0.967 211 V HN 0.802 nan 8.190 nan 0.000 0.479 212 E N 7.037 127.271 120.200 0.057 0.000 2.182 212 E HA 0.387 4.736 4.350 -0.001 0.000 0.258 212 E C -2.392 174.236 176.600 0.047 0.000 0.879 212 E CA -1.623 54.802 56.400 0.042 0.000 0.754 212 E CB 1.934 31.653 29.700 0.033 0.000 1.162 212 E HN 0.555 nan 8.360 nan 0.000 0.419 213 P HA 0.144 nan 4.420 nan 0.000 0.275 213 P C -0.621 176.697 177.300 0.031 0.000 1.266 213 P CA -0.353 62.770 63.100 0.038 0.000 0.793 213 P CB 1.299 33.016 31.700 0.028 0.000 1.074 214 K N 0.000 120.418 120.400 0.030 0.000 2.780 214 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.302 56.287 0.024 0.000 0.838 214 K CB 0.000 32.516 32.500 0.026 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543