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 2vio_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKEE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.083 176.117 -0.056 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 16 I CB 0.000 37.931 38.000 -0.114 0.000 1.214 17 I N 4.392 124.944 120.570 -0.030 0.000 2.395 17 I HA 0.555 4.721 4.170 -0.006 0.000 0.289 17 I C 1.276 177.359 176.117 -0.057 0.000 1.023 17 I CA 0.637 61.920 61.300 -0.029 0.000 1.350 17 I CB 0.507 38.511 38.000 0.006 0.000 1.409 17 I HN 0.874 nan 8.210 nan 0.000 0.507 18 G N 4.623 113.376 108.800 -0.079 0.000 2.569 18 G HA2 0.102 4.058 3.960 -0.006 0.000 0.259 18 G HA3 0.102 4.058 3.960 -0.006 0.000 0.259 18 G C 0.382 175.193 174.900 -0.147 0.000 1.263 18 G CA 0.202 45.244 45.100 -0.097 0.000 0.928 18 G HN 1.695 nan 8.290 nan 0.000 0.572 19 G N -1.620 107.102 108.800 -0.130 0.000 2.569 19 G HA2 0.255 4.212 3.960 -0.006 0.000 0.259 19 G HA3 0.255 4.212 3.960 -0.006 0.000 0.259 19 G C -0.261 174.517 174.900 -0.203 0.000 1.263 19 G CA 1.132 46.143 45.100 -0.148 0.000 0.928 19 G HN 1.747 nan 8.290 nan 0.000 0.572 20 E N -0.993 119.073 120.200 -0.223 0.000 2.367 20 E HA 0.565 4.911 4.350 -0.006 0.000 0.273 20 E C -0.542 175.890 176.600 -0.281 0.000 0.903 20 E CA -0.777 55.477 56.400 -0.243 0.000 0.764 20 E CB 1.308 30.942 29.700 -0.110 0.000 1.252 20 E HN 0.349 nan 8.360 nan 0.000 0.446 21 F N 0.707 120.611 119.950 -0.076 0.000 2.553 21 F HA 0.192 4.717 4.527 -0.002 0.000 0.356 21 F C 1.441 177.179 175.800 -0.104 0.000 1.142 21 F CA 0.898 58.843 58.000 -0.093 0.000 1.322 21 F CB 0.760 39.721 39.000 -0.065 0.000 1.126 21 F HN 0.171 nan 8.300 nan 0.000 0.599 22 T N 0.371 114.971 114.554 0.076 0.000 2.778 22 T HA 0.619 4.965 4.350 -0.006 0.000 0.293 22 T C -0.856 173.810 174.700 -0.057 0.000 1.144 22 T CA -0.567 61.512 62.100 -0.035 0.000 1.010 22 T CB 1.505 70.302 68.868 -0.118 0.000 1.325 22 T HN 0.736 nan 8.240 nan 0.000 0.515 23 T N 0.213 114.719 114.554 -0.080 0.000 2.907 23 T HA 0.503 4.849 4.350 -0.006 0.000 0.292 23 T C 1.100 175.736 174.700 -0.106 0.000 1.043 23 T CA -0.693 61.364 62.100 -0.072 0.000 1.003 23 T CB 1.316 70.160 68.868 -0.041 0.000 1.084 23 T HN 0.412 nan 8.240 nan 0.000 0.483 24 I N 1.548 122.073 120.570 -0.075 0.000 2.423 24 I HA -0.148 4.019 4.170 -0.006 0.000 0.254 24 I C 2.432 178.475 176.117 -0.123 0.000 1.151 24 I CA 1.724 62.973 61.300 -0.085 0.000 1.421 24 I CB -0.504 37.504 38.000 0.014 0.000 1.079 24 I HN 0.922 nan 8.210 nan 0.000 0.431 25 E N -0.755 119.395 120.200 -0.084 0.000 2.265 25 E HA -0.234 4.112 4.350 -0.006 0.000 0.196 25 E C 1.298 177.826 176.600 -0.122 0.000 0.996 25 E CA 1.270 57.622 56.400 -0.079 0.000 0.832 25 E CB -0.514 29.163 29.700 -0.039 0.000 0.756 25 E HN 0.488 nan 8.360 nan 0.000 0.491 26 N N 0.485 119.094 118.700 -0.151 0.000 2.422 26 N HA -0.002 4.735 4.740 -0.006 0.000 0.181 26 N C 0.054 175.369 175.510 -0.325 0.000 1.080 26 N CA 0.571 53.524 53.050 -0.162 0.000 0.893 26 N CB 0.612 39.033 38.487 -0.111 0.000 0.973 26 N HN 0.238 nan 8.380 nan 0.000 0.456 27 Q N -0.219 119.272 119.800 -0.514 0.000 2.903 27 Q HA 0.225 4.561 4.340 -0.006 0.000 0.342 27 Q C -2.187 173.170 176.000 -1.073 0.000 0.808 27 Q CA -1.053 54.146 55.803 -1.006 0.000 1.004 27 Q CB 1.653 30.053 28.738 -0.563 0.000 1.470 27 Q HN 0.209 nan 8.270 nan 0.000 0.387 28 P HA -0.101 nan 4.420 nan 0.000 0.233 28 P C 0.717 177.921 177.300 -0.161 0.000 1.167 28 P CA 0.692 63.588 63.100 -0.341 0.000 0.770 28 P CB -0.167 31.454 31.700 -0.131 0.000 0.837 29 W N -1.657 119.714 121.300 0.119 0.000 3.047 29 W HA 0.267 4.925 4.660 -0.004 0.000 0.250 29 W C 0.509 177.106 176.519 0.129 0.000 1.314 29 W CA -0.999 56.408 57.345 0.104 0.000 1.540 29 W CB -1.677 27.833 29.460 0.083 0.000 1.127 29 W HN -0.261 nan 8.180 nan 0.000 0.679 30 F N 2.866 122.690 119.950 -0.211 0.000 2.538 30 F HA 0.431 4.954 4.527 -0.007 0.000 0.371 30 F C 0.390 176.258 175.800 0.112 0.000 1.087 30 F CA -0.597 57.401 58.000 -0.002 0.000 1.250 30 F CB 0.545 39.472 39.000 -0.122 0.000 1.110 30 F HN -0.017 nan 8.300 nan 0.000 0.570 31 A N 5.231 127.624 122.820 -0.713 0.000 2.342 31 A HA 0.805 5.121 4.320 -0.006 0.000 0.323 31 A C -1.040 176.202 177.584 -0.570 0.000 1.125 31 A CA -0.408 51.403 52.037 -0.376 0.000 0.785 31 A CB 0.840 19.743 19.000 -0.163 0.000 1.221 31 A HN 1.097 nan 8.150 nan 0.000 0.463 32 A N 2.759 125.604 122.820 0.042 0.000 2.260 32 A HA 0.688 5.005 4.320 -0.006 0.000 0.314 32 A C -0.516 177.249 177.584 0.300 0.000 1.257 32 A CA -0.271 51.995 52.037 0.381 0.000 0.871 32 A CB -0.067 19.380 19.000 0.745 0.000 1.166 32 A HN 0.723 nan 8.150 nan 0.000 0.522 33 I N 2.880 123.408 120.570 -0.070 0.000 2.389 33 I HA 0.399 4.565 4.170 -0.006 0.000 0.288 33 I C -1.052 174.964 176.117 -0.169 0.000 0.999 33 I CA -0.353 60.955 61.300 0.014 0.000 1.129 33 I CB 1.263 39.284 38.000 0.035 0.000 1.288 33 I HN 0.685 nan 8.210 nan 0.000 0.444 34 Y N 4.505 124.913 120.300 0.179 0.000 2.549 34 Y HA 0.655 5.202 4.550 -0.005 0.000 0.339 34 Y C 0.001 175.993 175.900 0.154 0.000 1.053 34 Y CA -0.973 57.221 58.100 0.157 0.000 1.105 34 Y CB 1.954 40.541 38.460 0.211 0.000 1.258 34 Y HN 0.434 nan 8.280 nan 0.000 0.478 35 R N 1.655 122.280 120.500 0.208 0.000 2.534 35 R HA 0.529 4.866 4.340 -0.006 0.000 0.301 35 R C -1.243 175.044 176.300 -0.022 0.000 0.961 35 R CA -0.914 55.143 56.100 -0.072 0.000 0.871 35 R CB 1.168 31.351 30.300 -0.195 0.000 1.170 35 R HN 0.820 nan 8.270 nan 0.000 0.446 36 R N 2.490 122.939 120.500 -0.086 0.000 2.457 36 R HA 0.327 4.663 4.340 -0.006 0.000 0.284 36 R C -0.397 175.872 176.300 -0.051 0.000 1.024 36 R CA -0.410 55.668 56.100 -0.038 0.000 1.025 36 R CB 1.081 31.362 30.300 -0.033 0.000 1.063 36 R HN 0.862 nan 8.270 nan 0.000 0.493 37 S N 0.037 115.745 115.700 0.012 0.000 4.095 37 S HA -0.178 4.289 4.470 -0.006 0.000 0.686 37 S C 0.068 174.690 174.600 0.036 0.000 1.195 37 S CA -0.135 58.079 58.200 0.024 0.000 0.913 37 S CB -0.329 62.888 63.200 0.028 0.000 1.471 37 S HN 0.449 nan 8.310 nan 0.000 0.343 38 V N 4.408 124.355 119.914 0.055 0.000 2.409 38 V HA 0.699 4.816 4.120 -0.006 0.000 0.291 38 V C 0.757 176.957 176.094 0.176 0.000 1.020 38 V CA -0.008 62.352 62.300 0.099 0.000 0.848 38 V CB 1.487 33.349 31.823 0.066 0.000 0.990 38 V HN 1.279 nan 8.190 nan 0.000 0.430 39 T N 1.799 116.478 114.554 0.209 0.000 2.925 39 T HA 0.580 4.926 4.350 -0.006 0.000 0.285 39 T C -0.614 174.296 174.700 0.351 0.000 1.021 39 T CA -0.612 61.643 62.100 0.258 0.000 1.042 39 T CB 1.319 70.287 68.868 0.166 0.000 1.037 39 T HN 0.407 nan 8.240 nan 0.000 0.481 40 Y N 2.384 122.791 120.300 0.179 0.000 2.526 40 Y HA 0.352 4.898 4.550 -0.006 0.000 0.330 40 Y C 0.779 176.702 175.900 0.038 0.000 1.156 40 Y CA -0.064 57.972 58.100 -0.107 0.000 1.419 40 Y CB 0.466 38.837 38.460 -0.149 0.000 1.250 40 Y HN 0.528 nan 8.280 nan 0.000 0.540 41 V N 3.620 123.171 119.914 -0.606 0.000 2.602 41 V HA 0.075 4.192 4.120 -0.006 0.000 0.235 41 V C 0.227 175.993 176.094 -0.547 0.000 1.087 41 V CA 0.580 62.665 62.300 -0.357 0.000 1.117 41 V CB 0.222 31.983 31.823 -0.103 0.000 0.820 41 V HN 0.834 nan 8.190 nan 0.000 0.490 42 c N -1.674 116.397 118.600 -0.881 0.000 3.275 42 c HA 0.622 5.189 4.570 -0.006 0.000 0.340 42 c C 0.589 174.485 174.090 -0.323 0.000 1.366 42 c CA -0.717 55.333 56.329 -0.465 0.000 1.227 42 c CB 0.801 43.055 42.510 -0.427 0.000 1.512 42 c HN 0.586 nan 8.230 nan 0.000 0.461 43 G N -0.049 108.779 108.800 0.047 0.000 2.563 43 G HA2 0.709 4.665 3.960 -0.006 0.000 0.283 43 G HA3 0.709 4.665 3.960 -0.006 0.000 0.283 43 G C -0.031 174.806 174.900 -0.105 0.000 1.309 43 G CA 0.423 45.550 45.100 0.044 0.000 1.022 43 G HN 1.523 nan 8.290 nan 0.000 0.501 44 G N -2.134 106.520 108.800 -0.243 0.000 2.550 44 G HA2 0.542 4.498 3.960 -0.006 0.000 0.293 44 G HA3 0.542 4.498 3.960 -0.006 0.000 0.293 44 G C -1.401 173.445 174.900 -0.090 0.000 1.402 44 G CA -0.272 44.769 45.100 -0.098 0.000 0.784 44 G HN 0.952 nan 8.290 nan 0.000 0.482 45 S N -0.709 115.014 115.700 0.038 0.000 2.575 45 S HA 0.474 4.941 4.470 -0.006 0.000 0.278 45 S C -0.972 173.703 174.600 0.124 0.000 1.139 45 S CA -0.500 57.791 58.200 0.153 0.000 0.954 45 S CB 1.770 65.084 63.200 0.190 0.000 1.054 45 S HN 0.791 nan 8.310 nan 0.000 0.483 46 L N 4.836 126.156 121.223 0.162 0.000 2.369 46 L HA 0.409 4.745 4.340 -0.006 0.000 0.279 46 L C 0.709 177.655 176.870 0.127 0.000 1.108 46 L CA 0.293 55.203 54.840 0.118 0.000 0.852 46 L CB 0.034 42.155 42.059 0.103 0.000 1.169 46 L HN 0.824 nan 8.230 nan 0.000 0.452 47 I N 0.957 121.590 120.570 0.105 0.000 3.854 47 I HA 0.357 4.524 4.170 -0.006 0.000 0.312 47 I C 0.429 176.599 176.117 0.088 0.000 1.273 47 I CA 0.253 61.599 61.300 0.078 0.000 1.298 47 I CB 0.034 38.068 38.000 0.056 0.000 1.071 47 I HN 0.605 nan 8.210 nan 0.000 0.428 48 S N -0.753 115.024 115.700 0.128 0.000 2.611 48 S HA 0.497 4.964 4.470 -0.006 0.000 0.268 48 S C -2.548 172.107 174.600 0.092 0.000 1.156 48 S CA -0.849 57.425 58.200 0.123 0.000 0.817 48 S CB 1.297 64.599 63.200 0.170 0.000 1.122 48 S HN -0.252 nan 8.310 nan 0.000 0.466 49 P HA 0.032 nan 4.420 nan 0.000 0.217 49 P C 0.802 178.033 177.300 -0.115 0.000 1.148 49 P CA 1.246 64.336 63.100 -0.016 0.000 0.828 49 P CB -0.168 31.536 31.700 0.007 0.000 0.783 50 c N -4.662 113.868 118.600 -0.116 0.000 2.791 50 c HA 0.213 4.780 4.570 -0.006 0.000 0.270 50 c C 0.403 174.142 174.090 -0.584 0.000 1.257 50 c CA -0.538 55.559 56.329 -0.385 0.000 1.699 50 c CB -1.602 40.624 42.510 -0.473 0.000 1.904 50 c HN 0.211 nan 8.230 nan 0.000 0.603 51 W N -0.262 120.971 121.300 -0.112 0.000 2.839 51 W HA 0.607 5.264 4.660 -0.005 0.000 0.334 51 W C -0.890 175.574 176.519 -0.092 0.000 1.064 51 W CA -0.532 56.755 57.345 -0.097 0.000 1.236 51 W CB 1.100 30.522 29.460 -0.065 0.000 1.405 51 W HN -0.358 nan 8.180 nan 0.000 0.478 52 V N 5.171 125.173 119.914 0.147 0.000 2.513 52 V HA 0.471 4.587 4.120 -0.006 0.000 0.299 52 V C -0.375 175.790 176.094 0.117 0.000 1.035 52 V CA -1.105 61.240 62.300 0.075 0.000 0.889 52 V CB 1.808 33.619 31.823 -0.021 0.000 0.988 52 V HN 0.519 nan 8.190 nan 0.000 0.440 53 I N 3.197 123.826 120.570 0.099 0.000 2.460 53 I HA 0.701 4.867 4.170 -0.006 0.000 0.298 53 I C 0.173 176.336 176.117 0.076 0.000 0.989 53 I CA 0.543 61.904 61.300 0.101 0.000 1.173 53 I CB 1.880 39.939 38.000 0.099 0.000 1.338 53 I HN 0.796 nan 8.210 nan 0.000 0.456 54 S N 4.476 120.227 115.700 0.085 0.000 3.070 54 S HA 0.849 5.315 4.470 -0.006 0.000 0.320 54 S C -1.475 173.141 174.600 0.026 0.000 1.215 54 S CA -0.195 58.050 58.200 0.075 0.000 0.956 54 S CB 1.308 64.617 63.200 0.182 0.000 1.337 54 S HN 0.763 nan 8.310 nan 0.000 0.639 55 A N 0.695 123.486 122.820 -0.049 0.000 2.342 55 A HA 0.628 4.944 4.320 -0.006 0.000 0.323 55 A C 0.723 178.175 177.584 -0.219 0.000 1.125 55 A CA -0.216 51.708 52.037 -0.188 0.000 0.785 55 A CB 0.962 19.753 19.000 -0.350 0.000 1.221 55 A HN 0.693 nan 8.150 nan 0.000 0.463 56 T N 0.892 115.339 114.554 -0.179 0.000 2.788 56 T HA -0.156 4.191 4.350 -0.006 0.000 0.268 56 T C 1.705 176.121 174.700 -0.473 0.000 1.044 56 T CA 2.065 64.028 62.100 -0.228 0.000 1.139 56 T CB -0.507 68.184 68.868 -0.295 0.000 0.867 56 T HN 0.885 nan 8.240 nan 0.000 0.454 57 H N -0.532 118.235 119.070 -0.506 0.000 2.518 57 H HA -0.029 4.524 4.556 -0.006 0.000 0.289 57 H C 1.951 177.074 175.328 -0.342 0.000 1.051 57 H CA 1.045 56.862 56.048 -0.385 0.000 1.280 57 H CB -0.865 28.862 29.762 -0.058 0.000 1.380 57 H HN 0.371 nan 8.280 nan 0.000 0.566 58 c N 0.618 118.699 118.600 -0.865 0.000 2.432 58 c HA 0.071 4.638 4.570 -0.006 0.000 0.280 58 c C 0.717 174.284 174.090 -0.872 0.000 1.353 58 c CA 0.157 55.874 56.329 -1.020 0.000 1.766 58 c CB -1.097 40.433 42.510 -1.633 0.000 1.924 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 F N 0.303 120.152 119.950 -0.168 0.000 2.639 59 F HA 0.565 5.088 4.527 -0.007 0.000 0.339 59 F C -1.527 174.252 175.800 -0.035 0.000 1.071 59 F CA -1.717 56.223 58.000 -0.101 0.000 0.994 59 F CB 0.065 38.916 39.000 -0.248 0.000 1.341 59 F HN -0.171 nan 8.300 nan 0.000 0.498 60 P HA 0.208 nan 4.420 nan 0.000 0.402 60 P C -0.592 176.806 177.300 0.162 0.000 1.322 60 P CA -0.055 63.148 63.100 0.171 0.000 1.636 60 P CB 1.236 33.004 31.700 0.113 0.000 1.696 61 K N 0.970 121.496 120.400 0.210 0.000 2.488 61 K HA 0.152 4.469 4.320 -0.006 0.000 0.255 61 K C 0.639 177.373 176.600 0.225 0.000 1.036 61 K CA -0.117 56.263 56.287 0.155 0.000 0.990 61 K CB 0.511 33.069 32.500 0.096 0.000 1.304 61 K HN -0.377 nan 8.250 nan 0.000 0.505 62 E N -0.293 119.961 120.200 0.090 0.000 3.428 62 E HA -0.299 4.047 4.350 -0.006 0.000 0.253 62 E C 0.468 177.073 176.600 0.009 0.000 0.732 62 E CA 2.160 58.585 56.400 0.042 0.000 0.830 62 E CB -0.700 29.012 29.700 0.020 0.000 1.437 62 E HN 0.533 nan 8.360 nan 0.000 0.448 63 D N -1.434 118.946 120.400 -0.033 0.000 2.347 63 D HA 0.004 4.641 4.640 -0.006 0.000 0.215 63 D C -0.036 176.038 176.300 -0.377 0.000 0.976 63 D CA 0.629 54.490 54.000 -0.232 0.000 0.884 63 D CB 0.084 40.666 40.800 -0.363 0.000 0.915 63 D HN 0.306 nan 8.370 nan 0.000 0.526 64 Y N -0.215 120.110 120.300 0.042 0.000 2.387 64 Y HA 0.496 5.042 4.550 -0.006 0.000 0.330 64 Y C 0.426 176.363 175.900 0.061 0.000 1.133 64 Y CA -0.743 57.398 58.100 0.067 0.000 1.152 64 Y CB 1.593 40.074 38.460 0.034 0.000 1.215 64 Y HN -0.328 nan 8.280 nan 0.000 0.466 65 I N 2.720 123.447 120.570 0.263 0.000 2.498 65 I HA 0.445 4.612 4.170 -0.006 0.000 0.290 65 I C -1.300 174.985 176.117 0.281 0.000 1.032 65 I CA -0.978 60.428 61.300 0.176 0.000 1.073 65 I CB 1.923 39.996 38.000 0.122 0.000 1.251 65 I HN 0.203 nan 8.210 nan 0.000 0.426 66 V N 6.431 126.446 119.914 0.167 0.000 2.409 66 V HA 0.406 4.522 4.120 -0.006 0.000 0.291 66 V C -0.932 175.287 176.094 0.209 0.000 1.020 66 V CA -0.645 61.801 62.300 0.243 0.000 0.848 66 V CB 1.493 33.405 31.823 0.149 0.000 0.990 66 V HN 0.433 nan 8.190 nan 0.000 0.430 67 Y N 4.613 125.123 120.300 0.351 0.000 2.387 67 Y HA 0.715 5.262 4.550 -0.006 0.000 0.330 67 Y C 0.173 176.257 175.900 0.306 0.000 1.133 67 Y CA -0.628 57.672 58.100 0.333 0.000 1.152 67 Y CB 1.649 40.290 38.460 0.302 0.000 1.215 67 Y HN 0.411 nan 8.280 nan 0.000 0.466 68 L N 0.546 122.060 121.223 0.484 0.000 2.301 68 L HA 0.610 4.946 4.340 -0.006 0.000 0.264 68 L C 0.826 177.885 176.870 0.315 0.000 1.016 68 L CA -0.881 54.164 54.840 0.342 0.000 0.821 68 L CB 1.931 44.171 42.059 0.302 0.000 1.346 68 L HN 0.893 nan 8.230 nan 0.000 0.429 69 G N 1.048 109.984 108.800 0.228 0.000 2.203 69 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.263 69 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.263 69 G C 0.184 175.197 174.900 0.187 0.000 1.012 69 G CA 0.639 45.844 45.100 0.175 0.000 0.749 69 G HN 0.656 nan 8.290 nan 0.000 0.512 70 R N -0.321 120.334 120.500 0.257 0.000 2.338 70 R HA 0.618 4.955 4.340 -0.006 0.000 0.317 70 R C 0.988 177.459 176.300 0.285 0.000 0.968 70 R CA -0.012 56.238 56.100 0.250 0.000 0.849 70 R CB 0.881 31.341 30.300 0.267 0.000 1.128 70 R HN 0.046 nan 8.270 nan 0.000 0.448 71 S N 3.213 119.033 115.700 0.200 0.000 2.502 71 S HA 0.219 4.686 4.470 -0.006 0.000 0.215 71 S C 0.225 175.000 174.600 0.291 0.000 1.009 71 S CA -0.030 58.267 58.200 0.162 0.000 0.908 71 S CB 0.318 63.550 63.200 0.054 0.000 0.801 71 S HN 0.571 nan 8.310 nan 0.000 0.505 72 R N 0.448 121.112 120.500 0.273 0.000 2.711 72 R HA 0.432 4.768 4.340 -0.006 0.000 0.284 72 R C 0.536 176.825 176.300 -0.018 0.000 0.968 72 R CA -0.544 55.674 56.100 0.197 0.000 0.924 72 R CB 1.223 31.549 30.300 0.045 0.000 1.162 72 R HN 0.057 nan 8.270 nan 0.000 0.465 73 L N 1.283 122.338 121.223 -0.280 0.000 2.044 73 L HA -0.059 4.277 4.340 -0.006 0.000 0.205 73 L C 0.390 177.129 176.870 -0.218 0.000 1.075 73 L CA 1.569 56.002 54.840 -0.679 0.000 0.747 73 L CB 0.136 41.828 42.059 -0.611 0.000 0.903 73 L HN 0.647 nan 8.230 nan 0.000 0.435 74 N N -0.570 118.046 118.700 -0.139 0.000 2.241 74 N HA 0.094 4.830 4.740 -0.006 0.000 0.238 74 N C -0.455 174.988 175.510 -0.110 0.000 1.244 74 N CA 0.278 53.270 53.050 -0.096 0.000 0.880 74 N CB 1.019 39.478 38.487 -0.047 0.000 1.179 74 N HN 0.252 nan 8.380 nan 0.000 0.513 75 S N -0.643 114.986 115.700 -0.118 0.000 2.661 75 S HA 0.492 4.958 4.470 -0.006 0.000 0.285 75 S C -0.672 173.862 174.600 -0.109 0.000 1.138 75 S CA -0.879 57.263 58.200 -0.097 0.000 0.855 75 S CB 1.926 65.090 63.200 -0.061 0.000 1.136 75 S HN -0.094 nan 8.310 nan 0.000 0.484 76 N N 0.880 119.534 118.700 -0.076 0.000 2.515 76 N HA 0.463 5.199 4.740 -0.006 0.000 0.279 76 N C -0.852 174.646 175.510 -0.019 0.000 1.164 76 N CA -0.002 53.014 53.050 -0.057 0.000 0.982 76 N CB 1.270 39.740 38.487 -0.029 0.000 1.170 76 N HN 0.684 nan 8.380 nan 0.000 0.474 77 T N 0.689 115.247 114.554 0.007 0.000 2.841 77 T HA 0.152 4.498 4.350 -0.006 0.000 0.283 77 T C 0.062 174.784 174.700 0.037 0.000 1.000 77 T CA -0.600 61.517 62.100 0.029 0.000 0.977 77 T CB 1.847 70.749 68.868 0.055 0.000 0.979 77 T HN 0.353 nan 8.240 nan 0.000 0.446 78 Q N 1.220 121.036 119.800 0.028 0.000 2.263 78 Q HA 0.329 4.666 4.340 -0.006 0.000 0.289 78 Q C 1.223 177.248 176.000 0.041 0.000 1.061 78 Q CA 1.459 57.279 55.803 0.028 0.000 0.927 78 Q CB -0.172 28.577 28.738 0.018 0.000 1.154 78 Q HN 1.090 nan 8.270 nan 0.000 0.378 79 G N 2.682 111.509 108.800 0.045 0.000 2.195 79 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.246 79 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.246 79 G C -0.091 174.858 174.900 0.082 0.000 0.984 79 G CA 0.319 45.451 45.100 0.055 0.000 0.633 79 G HN 0.817 nan 8.290 nan 0.000 0.525 80 E N 0.660 120.921 120.200 0.102 0.000 2.418 80 E HA 0.480 4.826 4.350 -0.006 0.000 0.261 80 E C 0.081 176.768 176.600 0.144 0.000 1.070 80 E CA -0.071 56.428 56.400 0.164 0.000 0.931 80 E CB 0.425 30.243 29.700 0.198 0.000 0.954 80 E HN 0.161 nan 8.360 nan 0.000 0.439 81 M N 2.155 121.860 119.600 0.175 0.000 2.393 81 M HA 0.308 4.784 4.480 -0.006 0.000 0.299 81 M C -0.687 175.470 176.300 -0.239 0.000 1.103 81 M CA -0.668 54.605 55.300 -0.045 0.000 0.910 81 M CB 1.839 34.423 32.600 -0.026 0.000 1.659 81 M HN 0.623 nan 8.290 nan 0.000 0.445 82 K N 2.311 122.358 120.400 -0.588 0.000 2.159 82 K HA 0.765 5.081 4.320 -0.006 0.000 0.266 82 K C -1.807 174.254 176.600 -0.899 0.000 0.975 82 K CA -0.159 55.657 56.287 -0.784 0.000 0.865 82 K CB 1.187 33.264 32.500 -0.705 0.000 1.087 82 K HN 0.486 nan 8.250 nan 0.000 0.446 83 F N 1.300 121.078 119.950 -0.287 0.000 2.588 83 F HA 0.350 4.874 4.527 -0.005 0.000 0.314 83 F C 0.161 175.877 175.800 -0.141 0.000 1.069 83 F CA -0.878 57.022 58.000 -0.167 0.000 0.931 83 F CB 2.017 40.943 39.000 -0.122 0.000 1.260 83 F HN 0.484 nan 8.300 nan 0.000 0.465 84 E N 0.189 120.434 120.200 0.074 0.000 2.254 84 E HA 0.574 4.921 4.350 -0.006 0.000 0.261 84 E C -1.282 175.339 176.600 0.034 0.000 1.051 84 E CA -0.936 55.486 56.400 0.036 0.000 0.902 84 E CB 1.906 31.607 29.700 0.000 0.000 1.168 84 E HN 0.249 nan 8.360 nan 0.000 0.423 85 V N 2.205 122.131 119.914 0.020 0.000 2.348 85 V HA 0.026 4.142 4.120 -0.006 0.000 0.270 85 V C 1.014 177.074 176.094 -0.057 0.000 1.037 85 V CA 0.096 62.373 62.300 -0.038 0.000 0.872 85 V CB 0.992 32.789 31.823 -0.044 0.000 1.002 85 V HN 0.776 nan 8.190 nan 0.000 0.464 86 E N 4.136 124.271 120.200 -0.110 0.000 2.216 86 E HA -0.045 4.301 4.350 -0.006 0.000 0.192 86 E C 0.521 177.062 176.600 -0.100 0.000 0.988 86 E CA 0.466 56.801 56.400 -0.107 0.000 0.834 86 E CB 0.356 29.964 29.700 -0.152 0.000 0.772 86 E HN 0.688 nan 8.360 nan 0.000 0.479 87 N N -0.211 118.413 118.700 -0.127 0.000 2.406 87 N HA 0.176 4.912 4.740 -0.006 0.000 0.283 87 N C -2.236 173.229 175.510 -0.076 0.000 1.074 87 N CA -0.610 52.400 53.050 -0.067 0.000 0.916 87 N CB 1.664 40.140 38.487 -0.018 0.000 1.639 87 N HN 0.043 nan 8.380 nan 0.000 0.485 88 L N 4.763 125.941 121.223 -0.076 0.000 2.324 88 L HA 0.649 4.985 4.340 -0.006 0.000 0.274 88 L C -1.252 175.569 176.870 -0.081 0.000 1.012 88 L CA -0.343 54.400 54.840 -0.163 0.000 0.859 88 L CB 0.308 42.221 42.059 -0.245 0.000 1.224 88 L HN 0.549 nan 8.230 nan 0.000 0.429 89 I N 6.203 126.752 120.570 -0.036 0.000 2.307 89 I HA 0.297 4.464 4.170 -0.006 0.000 0.289 89 I C -0.373 175.793 176.117 0.083 0.000 1.021 89 I CA -0.369 60.942 61.300 0.018 0.000 1.224 89 I CB 0.769 38.753 38.000 -0.027 0.000 1.376 89 I HN 0.441 nan 8.210 nan 0.000 0.470 90 L N 5.010 126.293 121.223 0.100 0.000 2.360 90 L HA 0.396 4.733 4.340 -0.006 0.000 0.271 90 L C 0.471 177.492 176.870 0.252 0.000 1.057 90 L CA -0.849 54.080 54.840 0.148 0.000 0.803 90 L CB 0.906 43.019 42.059 0.089 0.000 1.207 90 L HN 0.523 nan 8.230 nan 0.000 0.445 91 H N 3.397 122.538 119.070 0.117 0.000 2.819 91 H HA -0.013 4.539 4.556 -0.006 0.000 0.303 91 H C 0.737 176.169 175.328 0.173 0.000 1.058 91 H CA 0.357 56.455 56.048 0.084 0.000 1.471 91 H CB 1.142 30.724 29.762 -0.300 0.000 1.480 91 H HN 0.617 nan 8.280 nan 0.000 0.517 92 K N 3.698 124.225 120.400 0.212 0.000 2.173 92 K HA -0.171 4.145 4.320 -0.006 0.000 0.207 92 K C -0.007 176.774 176.600 0.302 0.000 1.046 92 K CA 1.827 58.251 56.287 0.229 0.000 0.929 92 K CB 0.273 32.872 32.500 0.166 0.000 0.720 92 K HN 0.547 nan 8.250 nan 0.000 0.453 93 D N -0.146 120.560 120.400 0.510 0.000 2.368 93 D HA -0.037 4.599 4.640 -0.006 0.000 0.218 93 D C -0.282 176.146 176.300 0.213 0.000 1.112 93 D CA -0.213 53.986 54.000 0.332 0.000 0.834 93 D CB -0.248 40.745 40.800 0.322 0.000 0.953 93 D HN 0.208 nan 8.370 nan 0.000 0.505 94 Y N 2.851 123.246 120.300 0.159 0.000 2.811 94 Y HA 0.048 4.594 4.550 -0.006 0.000 0.334 94 Y C 0.447 176.388 175.900 0.069 0.000 1.247 94 Y CA -0.122 58.023 58.100 0.075 0.000 1.526 94 Y CB 0.395 38.912 38.460 0.094 0.000 1.284 94 Y HN -0.098 nan 8.280 nan 0.000 0.586 95 S N 4.404 119.583 115.700 -0.869 0.000 2.570 95 S HA 0.939 5.405 4.470 -0.006 0.000 0.270 95 S C -1.365 172.720 174.600 -0.859 0.000 1.149 95 S CA -0.465 57.291 58.200 -0.740 0.000 0.837 95 S CB 1.345 64.370 63.200 -0.292 0.000 1.124 95 S HN 1.307 nan 8.310 nan 0.000 0.465 96 A N 1.321 123.778 122.820 -0.604 0.000 2.479 96 A HA 0.794 5.110 4.320 -0.006 0.000 0.296 96 A C 0.761 178.100 177.584 -0.408 0.000 1.121 96 A CA -0.860 50.792 52.037 -0.641 0.000 0.743 96 A CB 0.621 19.226 19.000 -0.658 0.000 1.323 96 A HN 1.251 nan 8.150 nan 0.000 0.415 97 L N 0.812 121.797 121.223 -0.397 0.000 2.223 97 L HA -0.263 4.074 4.340 -0.006 0.000 0.230 97 L C 1.659 177.847 176.870 -1.137 0.000 1.110 97 L CA 2.790 57.329 54.840 -0.502 0.000 0.834 97 L CB -0.814 41.030 42.059 -0.359 0.000 0.915 97 L HN 0.918 nan 8.230 nan 0.000 0.450 98 A N -1.320 120.631 122.820 -1.449 0.000 2.363 98 A HA 0.326 4.643 4.320 -0.006 0.000 0.270 98 A C -0.338 176.406 177.584 -1.399 0.000 1.121 98 A CA -0.301 50.468 52.037 -2.112 0.000 0.800 98 A CB -0.141 18.033 19.000 -1.377 0.000 1.052 98 A HN 0.430 nan 8.150 nan 0.000 0.493 99 H N 2.015 120.331 119.070 -1.258 0.000 2.458 99 H HA 0.333 4.885 4.556 -0.006 0.000 0.330 99 H C -0.636 174.389 175.328 -0.505 0.000 1.111 99 H CA -0.333 55.369 56.048 -0.577 0.000 1.245 99 H CB 1.010 30.706 29.762 -0.109 0.000 1.456 99 H HN 0.737 nan 8.280 nan 0.000 0.488 100 H N 2.114 121.075 119.070 -0.182 0.000 2.529 100 H HA 0.074 4.627 4.556 -0.006 0.000 0.348 100 H C 0.451 175.743 175.328 -0.059 0.000 1.152 100 H CA -0.710 55.288 56.048 -0.082 0.000 1.202 100 H CB 1.331 31.009 29.762 -0.139 0.000 1.562 100 H HN 0.696 nan 8.280 nan 0.000 0.515 101 N N 1.664 120.417 118.700 0.089 0.000 2.714 101 N HA -0.201 4.535 4.740 -0.006 0.000 0.252 101 N C -0.551 174.852 175.510 -0.179 0.000 1.014 101 N CA 0.688 53.622 53.050 -0.193 0.000 0.735 101 N CB -0.906 37.270 38.487 -0.519 0.000 0.924 101 N HN 0.626 nan 8.380 nan 0.000 0.540 102 D N 1.106 121.462 120.400 -0.074 0.000 2.558 102 D HA 0.449 5.086 4.640 -0.006 0.000 0.221 102 D C -0.092 176.087 176.300 -0.202 0.000 1.143 102 D CA -0.021 54.017 54.000 0.063 0.000 1.010 102 D CB -0.180 40.760 40.800 0.232 0.000 1.068 102 D HN 0.456 nan 8.370 nan 0.000 0.511 103 I N 1.172 121.559 120.570 -0.305 0.000 2.722 103 I HA 0.617 4.784 4.170 -0.006 0.000 0.292 103 I C -1.728 174.272 176.117 -0.194 0.000 1.267 103 I CA -0.550 60.527 61.300 -0.372 0.000 1.036 103 I CB 1.671 39.205 38.000 -0.776 0.000 1.281 103 I HN 0.261 nan 8.210 nan 0.000 0.423 104 A N 7.283 130.120 122.820 0.028 0.000 2.515 104 A HA 0.876 5.192 4.320 -0.006 0.000 0.296 104 A C -2.013 175.703 177.584 0.219 0.000 1.094 104 A CA -0.562 51.587 52.037 0.186 0.000 0.718 104 A CB 1.889 20.980 19.000 0.152 0.000 1.307 104 A HN 0.619 nan 8.150 nan 0.000 0.408 105 L N 0.938 122.279 121.223 0.196 0.000 2.362 105 L HA 0.567 4.903 4.340 -0.006 0.000 0.275 105 L C -1.446 175.487 176.870 0.105 0.000 0.998 105 L CA -0.658 54.281 54.840 0.165 0.000 0.820 105 L CB 1.835 43.941 42.059 0.078 0.000 1.270 105 L HN 0.555 nan 8.230 nan 0.000 0.415 106 L N 4.011 125.290 121.223 0.093 0.000 2.316 106 L HA 0.384 4.720 4.340 -0.006 0.000 0.280 106 L C -0.053 176.753 176.870 -0.106 0.000 1.006 106 L CA -0.144 54.649 54.840 -0.078 0.000 0.836 106 L CB 1.467 43.400 42.059 -0.210 0.000 1.221 106 L HN 0.392 nan 8.230 nan 0.000 0.418 107 K N 5.129 125.332 120.400 -0.328 0.000 2.316 107 K HA 0.476 4.792 4.320 -0.006 0.000 0.289 107 K C -0.401 175.913 176.600 -0.477 0.000 1.070 107 K CA -0.335 55.450 56.287 -0.836 0.000 0.928 107 K CB 0.458 32.242 32.500 -1.193 0.000 1.039 107 K HN 0.662 nan 8.250 nan 0.000 0.480 108 I N 2.004 122.300 120.570 -0.457 0.000 2.498 108 I HA 0.602 4.769 4.170 -0.006 0.000 0.301 108 I C -0.430 175.582 176.117 -0.174 0.000 0.984 108 I CA -0.999 60.134 61.300 -0.278 0.000 1.204 108 I CB 1.652 39.407 38.000 -0.409 0.000 1.362 108 I HN 0.696 nan 8.210 nan 0.000 0.471 109 R N 2.700 123.230 120.500 0.048 0.000 2.781 109 R HA 0.580 4.917 4.340 -0.006 0.000 0.268 109 R C -0.928 175.508 176.300 0.227 0.000 1.047 109 R CA -1.151 55.039 56.100 0.151 0.000 0.925 109 R CB 0.767 31.067 30.300 -0.000 0.000 1.246 109 R HN 0.659 nan 8.270 nan 0.000 0.456 110 R N -0.202 120.309 120.500 0.019 0.000 2.342 110 R HA -0.235 4.101 4.340 -0.006 0.000 0.302 110 R C -0.204 176.157 176.300 0.102 0.000 0.963 110 R CA 1.112 57.238 56.100 0.042 0.000 0.995 110 R CB -0.569 29.756 30.300 0.042 0.000 0.789 110 R HN 0.613 nan 8.270 nan 0.000 0.420 111 c N 0.607 119.244 118.600 0.061 0.000 2.574 111 c HA 0.527 5.094 4.570 -0.006 0.000 0.335 111 c C 1.176 175.354 174.090 0.147 0.000 1.493 111 c CA -0.344 56.005 56.329 0.034 0.000 2.217 111 c CB 0.551 43.019 42.510 -0.069 0.000 2.056 111 c HN 0.837 nan 8.230 nan 0.000 0.607 112 A N 0.663 123.481 122.820 -0.004 0.000 2.445 112 A HA 0.402 4.718 4.320 -0.006 0.000 0.242 112 A C -0.119 177.541 177.584 0.126 0.000 1.075 112 A CA 0.272 52.385 52.037 0.127 0.000 0.777 112 A CB 0.041 18.987 19.000 -0.089 0.000 1.013 112 A HN 0.808 nan 8.150 nan 0.000 0.493 113 Q N 2.096 121.995 119.800 0.165 0.000 2.368 113 Q HA 0.498 4.835 4.340 -0.006 0.000 0.256 113 Q C -2.613 173.447 176.000 0.099 0.000 0.980 113 Q CA -1.816 54.050 55.803 0.106 0.000 0.887 113 Q CB 0.805 29.598 28.738 0.092 0.000 1.221 113 Q HN 0.470 nan 8.270 nan 0.000 0.458 114 P HA 0.118 nan 4.420 nan 0.000 0.266 114 P C -1.075 176.268 177.300 0.072 0.000 1.195 114 P CA 0.164 63.312 63.100 0.079 0.000 0.768 114 P CB 1.034 32.776 31.700 0.071 0.000 0.838 115 S N 1.680 117.424 115.700 0.074 0.000 2.998 115 S HA 0.431 4.897 4.470 -0.006 0.000 0.321 115 S C 1.023 175.657 174.600 0.057 0.000 1.171 115 S CA -0.837 57.400 58.200 0.061 0.000 0.882 115 S CB 1.315 64.552 63.200 0.062 0.000 1.301 115 S HN 0.327 nan 8.310 nan 0.000 0.629 116 R N 0.245 120.772 120.500 0.046 0.000 2.148 116 R HA -0.014 4.322 4.340 -0.006 0.000 0.227 116 R C 1.536 177.854 176.300 0.030 0.000 1.103 116 R CA 1.921 58.044 56.100 0.037 0.000 0.983 116 R CB -0.626 29.691 30.300 0.028 0.000 0.874 116 R HN 0.854 nan 8.270 nan 0.000 0.451 117 T N -2.643 111.933 114.554 0.037 0.000 3.054 117 T HA 0.338 4.684 4.350 -0.006 0.000 0.255 117 T C 0.556 175.285 174.700 0.047 0.000 1.035 117 T CA -0.325 61.792 62.100 0.028 0.000 0.941 117 T CB 0.176 69.067 68.868 0.038 0.000 1.026 117 T HN 0.020 nan 8.240 nan 0.000 0.533 118 I N 1.937 122.549 120.570 0.070 0.000 2.468 118 I HA 0.462 4.628 4.170 -0.006 0.000 0.284 118 I C -1.084 175.096 176.117 0.105 0.000 1.038 118 I CA -0.703 60.654 61.300 0.095 0.000 1.083 118 I CB 1.738 39.812 38.000 0.123 0.000 1.223 118 I HN 0.052 nan 8.210 nan 0.000 0.443 119 Q N 3.378 123.261 119.800 0.138 0.000 2.416 119 Q HA 0.435 4.771 4.340 -0.006 0.000 0.281 119 Q C -0.484 175.668 176.000 0.254 0.000 1.067 119 Q CA -0.724 55.189 55.803 0.183 0.000 0.809 119 Q CB 2.821 31.683 28.738 0.207 0.000 1.418 119 Q HN 0.743 nan 8.270 nan 0.000 0.411 120 T N -1.610 113.062 114.554 0.196 0.000 2.882 120 T HA 0.637 4.983 4.350 -0.006 0.000 0.287 120 T C 0.202 175.002 174.700 0.168 0.000 1.014 120 T CA -0.548 61.658 62.100 0.176 0.000 1.049 120 T CB 0.728 69.656 68.868 0.101 0.000 1.001 120 T HN 0.460 nan 8.240 nan 0.000 0.525 121 I N 1.045 121.649 120.570 0.056 0.000 2.493 121 I HA 0.464 4.630 4.170 -0.006 0.000 0.298 121 I C -0.029 176.004 176.117 -0.141 0.000 0.998 121 I CA -0.284 60.892 61.300 -0.206 0.000 1.137 121 I CB 2.038 39.674 38.000 -0.606 0.000 1.310 121 I HN 0.832 nan 8.210 nan 0.000 0.445 122 S N 6.561 122.164 115.700 -0.161 0.000 2.564 122 S HA 0.441 4.908 4.470 -0.006 0.000 0.278 122 S C -0.077 174.466 174.600 -0.096 0.000 1.333 122 S CA -0.568 57.574 58.200 -0.096 0.000 1.048 122 S CB 0.385 63.537 63.200 -0.081 0.000 0.900 122 S HN 0.472 nan 8.310 nan 0.000 0.505 123 L N 4.097 125.287 121.223 -0.054 0.000 2.436 123 L HA 0.334 4.670 4.340 -0.006 0.000 0.265 123 L C -1.624 175.225 176.870 -0.035 0.000 1.168 123 L CA -1.780 53.039 54.840 -0.036 0.000 0.815 123 L CB 0.167 42.217 42.059 -0.015 0.000 1.109 123 L HN 0.421 nan 8.230 nan 0.000 0.462 124 P HA 0.122 nan 4.420 nan 0.000 0.275 124 P C -0.825 176.464 177.300 -0.017 0.000 1.266 124 P CA -0.507 62.583 63.100 -0.017 0.000 0.793 124 P CB 0.922 32.623 31.700 0.002 0.000 1.074 125 S N -0.109 115.581 115.700 -0.016 0.000 2.693 125 S HA 0.418 4.884 4.470 -0.006 0.000 0.276 125 S C 0.475 175.048 174.600 -0.045 0.000 1.192 125 S CA -0.792 57.393 58.200 -0.025 0.000 0.994 125 S CB 0.156 63.349 63.200 -0.012 0.000 1.012 125 S HN 0.444 nan 8.310 nan 0.000 0.550 126 M N 2.254 121.806 119.600 -0.079 0.000 2.290 126 M HA 0.100 4.577 4.480 -0.006 0.000 0.356 126 M C -0.920 175.312 176.300 -0.113 0.000 1.448 126 M CA 0.653 55.832 55.300 -0.203 0.000 0.993 126 M CB -0.991 31.522 32.600 -0.145 0.000 1.934 126 M HN 0.706 nan 8.290 nan 0.000 0.461 127 Y N 1.158 121.440 120.300 -0.029 0.000 3.515 127 Y HA -0.302 4.245 4.550 -0.006 0.000 0.214 127 Y C 0.096 176.026 175.900 0.050 0.000 1.166 127 Y CA 0.826 58.919 58.100 -0.011 0.000 1.435 127 Y CB -2.546 35.844 38.460 -0.116 0.000 1.414 127 Y HN 0.740 nan 8.280 nan 0.000 0.608 128 N N 2.007 120.777 118.700 0.116 0.000 2.699 128 N HA 0.214 4.950 4.740 -0.006 0.000 0.232 128 N C -1.222 174.338 175.510 0.083 0.000 1.027 128 N CA -0.316 52.788 53.050 0.089 0.000 0.920 128 N CB 0.461 38.974 38.487 0.045 0.000 1.148 128 N HN 0.127 nan 8.380 nan 0.000 0.509 129 D N 2.138 122.600 120.400 0.103 0.000 2.340 129 D HA 0.446 5.083 4.640 -0.006 0.000 0.240 129 D C -2.138 174.194 176.300 0.053 0.000 1.001 129 D CA -1.167 52.883 54.000 0.083 0.000 0.888 129 D CB 1.479 42.353 40.800 0.124 0.000 1.310 129 D HN 0.328 nan 8.370 nan 0.000 0.474 130 P HA 0.083 nan 4.420 nan 0.000 0.270 130 P C -0.166 177.139 177.300 0.010 0.000 1.223 130 P CA -0.242 62.858 63.100 0.001 0.000 0.785 130 P CB 0.623 32.312 31.700 -0.019 0.000 0.923 131 Q N 0.467 120.244 119.800 -0.038 0.000 2.421 131 Q HA 0.172 4.508 4.340 -0.006 0.000 0.255 131 Q C 0.112 176.064 176.000 -0.079 0.000 1.013 131 Q CA -0.234 55.512 55.803 -0.095 0.000 0.895 131 Q CB 0.061 28.667 28.738 -0.221 0.000 1.271 131 Q HN 0.430 nan 8.270 nan 0.000 0.460 132 F N -0.879 119.075 119.950 0.006 0.000 2.545 132 F HA 0.359 4.882 4.527 -0.006 0.000 0.348 132 F C 1.271 177.060 175.800 -0.020 0.000 1.163 132 F CA 0.309 58.303 58.000 -0.009 0.000 1.331 132 F CB 0.085 39.084 39.000 -0.002 0.000 1.138 132 F HN 0.738 nan 8.300 nan 0.000 0.602 133 G N 1.132 110.030 108.800 0.163 0.000 2.234 133 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.235 133 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.235 133 G C 0.310 175.195 174.900 -0.024 0.000 0.997 133 G CA -0.018 45.108 45.100 0.044 0.000 0.623 133 G HN 0.974 nan 8.290 nan 0.000 0.514 134 T N 2.203 116.734 114.554 -0.039 0.000 2.940 134 T HA 0.453 4.800 4.350 -0.006 0.000 0.309 134 T C 0.608 175.279 174.700 -0.049 0.000 1.056 134 T CA 0.857 62.928 62.100 -0.049 0.000 1.137 134 T CB 1.284 70.123 68.868 -0.049 0.000 0.976 134 T HN 0.329 nan 8.240 nan 0.000 0.547 135 S N 1.777 117.446 115.700 -0.052 0.000 2.499 135 S HA 0.467 4.934 4.470 -0.006 0.000 0.279 135 S C -0.024 174.539 174.600 -0.061 0.000 1.219 135 S CA -0.787 57.378 58.200 -0.058 0.000 1.062 135 S CB 0.159 63.330 63.200 -0.050 0.000 0.978 135 S HN 0.785 nan 8.310 nan 0.000 0.489 136 c N 2.131 120.685 118.600 -0.077 0.000 2.971 136 c HA 0.687 5.253 4.570 -0.006 0.000 0.310 136 c C -0.126 173.922 174.090 -0.070 0.000 1.285 136 c CA -1.052 55.228 56.329 -0.081 0.000 1.593 136 c CB 1.495 43.930 42.510 -0.124 0.000 2.076 136 c HN 0.962 nan 8.230 nan 0.000 0.472 137 E N 1.358 121.534 120.200 -0.041 0.000 2.207 137 E HA 0.804 5.150 4.350 -0.006 0.000 0.270 137 E C -1.188 175.414 176.600 0.003 0.000 0.927 137 E CA -0.507 55.885 56.400 -0.012 0.000 0.799 137 E CB 1.479 31.198 29.700 0.032 0.000 1.172 137 E HN 0.729 nan 8.360 nan 0.000 0.404 138 I N -1.003 119.570 120.570 0.004 0.000 2.740 138 I HA 0.641 4.808 4.170 -0.006 0.000 0.303 138 I C -0.861 175.256 176.117 -0.001 0.000 1.044 138 I CA -0.786 60.540 61.300 0.044 0.000 1.064 138 I CB 2.462 40.511 38.000 0.083 0.000 1.249 138 I HN 0.411 nan 8.210 nan 0.000 0.433 139 T N 2.592 117.145 114.554 -0.002 0.000 2.893 139 T HA 0.854 5.201 4.350 -0.006 0.000 0.293 139 T C -0.216 174.303 174.700 -0.301 0.000 1.027 139 T CA -0.673 61.300 62.100 -0.212 0.000 0.988 139 T CB 1.845 70.559 68.868 -0.257 0.000 1.043 139 T HN 1.237 nan 8.240 nan 0.000 0.461 140 G N 0.293 108.775 108.800 -0.529 0.000 2.356 140 G HA2 0.465 4.422 3.960 -0.006 0.000 0.294 140 G HA3 0.465 4.422 3.960 -0.006 0.000 0.294 140 G C -1.343 173.253 174.900 -0.506 0.000 1.423 140 G CA -0.705 44.124 45.100 -0.452 0.000 0.806 140 G HN 0.498 nan 8.290 nan 0.000 0.527 141 F N 1.508 121.309 119.950 -0.249 0.000 2.647 141 F HA 0.409 4.933 4.527 -0.006 0.000 0.300 141 F C 1.683 177.225 175.800 -0.430 0.000 1.106 141 F CA -0.049 57.724 58.000 -0.378 0.000 1.313 141 F CB 0.723 39.272 39.000 -0.751 0.000 1.007 141 F HN 0.618 nan 8.300 nan 0.000 0.536 142 G N 0.390 109.097 108.800 -0.155 0.000 2.634 142 G HA2 0.152 4.108 3.960 -0.006 0.000 0.255 142 G HA3 0.152 4.108 3.960 -0.006 0.000 0.255 142 G C -0.050 174.871 174.900 0.035 0.000 1.205 142 G CA -0.695 44.303 45.100 -0.170 0.000 0.884 142 G HN 0.120 nan 8.290 nan 0.000 0.549 143 K N 0.157 120.672 120.400 0.192 0.000 2.561 143 K HA -0.030 4.287 4.320 -0.006 0.000 0.280 143 K C 1.066 177.722 176.600 0.093 0.000 0.975 143 K CA 0.472 56.884 56.287 0.208 0.000 1.024 143 K CB 0.922 33.541 32.500 0.198 0.000 0.883 143 K HN 0.618 nan 8.250 nan 0.000 0.496 144 E N 1.580 121.824 120.200 0.073 0.000 2.230 144 E HA -0.066 4.280 4.350 -0.006 0.000 0.192 144 E C -0.348 176.265 176.600 0.022 0.000 0.987 144 E CA 0.660 57.072 56.400 0.020 0.000 0.841 144 E CB 0.128 29.836 29.700 0.014 0.000 0.783 144 E HN 0.513 nan 8.360 nan 0.000 0.481 145 N N -1.044 117.681 118.700 0.042 0.000 2.277 145 N HA 0.132 4.869 4.740 -0.006 0.000 0.286 145 N C -0.222 175.323 175.510 0.058 0.000 1.140 145 N CA -0.293 52.782 53.050 0.041 0.000 0.799 145 N CB 1.969 40.477 38.487 0.035 0.000 1.596 145 N HN -0.265 nan 8.380 nan 0.000 0.473 146 S N -0.376 115.359 115.700 0.057 0.000 2.402 146 S HA -0.185 4.282 4.470 -0.006 0.000 0.233 146 S C 1.707 176.349 174.600 0.070 0.000 1.030 146 S CA 1.930 60.169 58.200 0.065 0.000 1.003 146 S CB -0.443 62.790 63.200 0.056 0.000 0.813 146 S HN 0.843 nan 8.310 nan 0.000 0.477 147 T N -0.511 114.081 114.554 0.064 0.000 3.055 147 T HA 0.052 4.399 4.350 -0.006 0.000 0.265 147 T C 0.223 174.984 174.700 0.101 0.000 1.111 147 T CA 0.082 62.227 62.100 0.076 0.000 1.118 147 T CB -0.281 68.626 68.868 0.064 0.000 0.909 147 T HN 0.096 nan 8.240 nan 0.000 0.501 148 D N 1.874 122.318 120.400 0.072 0.000 2.443 148 D HA 0.135 4.771 4.640 -0.006 0.000 0.239 148 D C 0.597 176.935 176.300 0.062 0.000 1.136 148 D CA -0.153 53.863 54.000 0.027 0.000 0.879 148 D CB 0.579 41.376 40.800 -0.005 0.000 1.195 148 D HN 0.582 nan 8.370 nan 0.000 0.443 149 Y N -0.120 120.169 120.300 -0.017 0.000 2.430 149 Y HA 0.373 4.919 4.550 -0.006 0.000 0.248 149 Y C 0.060 175.874 175.900 -0.143 0.000 1.108 149 Y CA -0.502 57.560 58.100 -0.063 0.000 1.264 149 Y CB 0.141 38.573 38.460 -0.046 0.000 1.172 149 Y HN 0.095 nan 8.280 nan 0.000 0.520 150 L N 0.860 121.740 121.223 -0.573 0.000 2.334 150 L HA 0.385 4.721 4.340 -0.006 0.000 0.272 150 L C -0.817 175.930 176.870 -0.206 0.000 1.020 150 L CA -1.375 53.212 54.840 -0.421 0.000 0.812 150 L CB 0.885 42.684 42.059 -0.433 0.000 1.264 150 L HN -0.060 nan 8.230 nan 0.000 0.439 151 Y N 1.335 121.604 120.300 -0.053 0.000 2.301 151 Y HA 0.281 4.827 4.550 -0.007 0.000 0.328 151 Y C -1.722 174.171 175.900 -0.012 0.000 1.242 151 Y CA -2.903 55.185 58.100 -0.019 0.000 1.323 151 Y CB -0.316 38.123 38.460 -0.034 0.000 1.266 151 Y HN 0.332 nan 8.280 nan 0.000 0.527 152 P HA 0.008 nan 4.420 nan 0.000 0.269 152 P C 0.243 177.649 177.300 0.176 0.000 1.215 152 P CA -0.045 63.178 63.100 0.205 0.000 0.780 152 P CB 1.190 33.071 31.700 0.302 0.000 0.898 153 E N 0.187 120.441 120.200 0.091 0.000 2.216 153 E HA -0.094 4.252 4.350 -0.006 0.000 0.192 153 E C 0.721 177.400 176.600 0.132 0.000 0.988 153 E CA 1.009 57.432 56.400 0.039 0.000 0.834 153 E CB 0.219 29.899 29.700 -0.033 0.000 0.772 153 E HN 0.485 nan 8.360 nan 0.000 0.479 154 Q N 0.495 120.366 119.800 0.118 0.000 2.274 154 Q HA 0.287 4.623 4.340 -0.006 0.000 0.260 154 Q C -0.840 175.288 176.000 0.213 0.000 0.974 154 Q CA -0.665 55.210 55.803 0.119 0.000 0.876 154 Q CB 1.230 29.823 28.738 -0.242 0.000 1.297 154 Q HN -0.028 nan 8.270 nan 0.000 0.446 155 L N 2.905 124.091 121.223 -0.061 0.000 2.506 155 L HA 0.188 4.524 4.340 -0.006 0.000 0.281 155 L C -0.795 175.940 176.870 -0.225 0.000 1.228 155 L CA 1.160 55.634 54.840 -0.611 0.000 0.850 155 L CB 0.261 41.867 42.059 -0.756 0.000 1.110 155 L HN 0.689 nan 8.230 nan 0.000 0.496 156 K N 5.301 125.493 120.400 -0.348 0.000 2.400 156 K HA 0.741 5.058 4.320 -0.006 0.000 0.246 156 K C -1.017 175.410 176.600 -0.288 0.000 0.995 156 K CA -0.837 55.296 56.287 -0.257 0.000 0.840 156 K CB 2.201 34.539 32.500 -0.270 0.000 1.293 156 K HN 0.720 nan 8.250 nan 0.000 0.445 157 M N -1.477 117.993 119.600 -0.216 0.000 2.575 157 M HA 0.611 5.088 4.480 -0.006 0.000 0.284 157 M C -0.845 175.378 176.300 -0.129 0.000 1.253 157 M CA -0.606 54.596 55.300 -0.164 0.000 0.861 157 M CB 2.503 35.022 32.600 -0.134 0.000 1.733 157 M HN 0.505 nan 8.290 nan 0.000 0.462 158 T N 0.227 114.727 114.554 -0.090 0.000 2.731 158 T HA 0.740 5.087 4.350 -0.006 0.000 0.300 158 T C -1.911 172.755 174.700 -0.057 0.000 1.283 158 T CA -0.514 61.540 62.100 -0.077 0.000 1.005 158 T CB 2.135 70.955 68.868 -0.079 0.000 1.420 158 T HN 0.654 nan 8.240 nan 0.000 0.503 159 V N 2.588 122.466 119.914 -0.059 0.000 2.604 159 V HA 0.799 4.916 4.120 -0.006 0.000 0.305 159 V C -0.144 175.906 176.094 -0.072 0.000 1.043 159 V CA -0.514 61.751 62.300 -0.059 0.000 0.888 159 V CB 1.397 33.189 31.823 -0.053 0.000 0.995 159 V HN 0.844 nan 8.190 nan 0.000 0.429 160 V N 1.939 121.803 119.914 -0.083 0.000 3.102 160 V HA 0.718 4.835 4.120 -0.006 0.000 0.312 160 V C -0.769 175.260 176.094 -0.107 0.000 1.135 160 V CA -1.160 61.079 62.300 -0.101 0.000 1.022 160 V CB 2.243 34.012 31.823 -0.089 0.000 1.056 160 V HN 0.753 nan 8.190 nan 0.000 0.436 161 K N 1.595 121.928 120.400 -0.113 0.000 2.164 161 K HA 0.622 4.938 4.320 -0.006 0.000 0.258 161 K C -1.364 175.194 176.600 -0.070 0.000 0.951 161 K CA -0.895 55.342 56.287 -0.084 0.000 0.844 161 K CB 1.939 34.396 32.500 -0.073 0.000 1.099 161 K HN 0.446 nan 8.250 nan 0.000 0.435 162 L N 3.091 124.291 121.223 -0.039 0.000 2.453 162 L HA 0.182 4.518 4.340 -0.006 0.000 0.272 162 L C 0.138 177.042 176.870 0.057 0.000 1.182 162 L CA 0.575 55.412 54.840 -0.006 0.000 0.858 162 L CB -0.052 42.020 42.059 0.022 0.000 1.120 162 L HN 0.477 nan 8.230 nan 0.000 0.474 163 I N 1.920 122.502 120.570 0.020 0.000 2.412 163 I HA 0.262 4.429 4.170 -0.006 0.000 0.296 163 I C 0.411 176.475 176.117 -0.087 0.000 0.987 163 I CA -0.587 60.706 61.300 -0.012 0.000 1.180 163 I CB 1.850 39.852 38.000 0.002 0.000 1.340 163 I HN 0.750 nan 8.210 nan 0.000 0.455 164 S N 3.258 118.792 115.700 -0.276 0.000 2.573 164 S HA 0.006 4.472 4.470 -0.006 0.000 0.277 164 S C 0.992 175.455 174.600 -0.229 0.000 1.346 164 S CA 0.009 57.988 58.200 -0.368 0.000 1.034 164 S CB 0.533 63.168 63.200 -0.941 0.000 0.879 164 S HN 0.622 nan 8.310 nan 0.000 0.528 165 H N 1.110 120.118 119.070 -0.104 0.000 2.387 165 H HA -0.024 4.528 4.556 -0.006 0.000 0.299 165 H C 2.394 177.658 175.328 -0.107 0.000 1.099 165 H CA 2.119 58.131 56.048 -0.060 0.000 1.315 165 H CB -0.025 29.732 29.762 -0.009 0.000 1.380 165 H HN 0.544 nan 8.280 nan 0.000 0.513 166 R N 1.011 121.475 120.500 -0.060 0.000 2.073 166 R HA -0.171 4.165 4.340 -0.006 0.000 0.234 166 R C 2.100 178.267 176.300 -0.222 0.000 1.134 166 R CA 1.832 57.862 56.100 -0.116 0.000 0.952 166 R CB -0.172 30.052 30.300 -0.127 0.000 0.850 166 R HN 0.505 nan 8.270 nan 0.000 0.433 167 E N -0.459 119.549 120.200 -0.319 0.000 2.051 167 E HA -0.212 4.134 4.350 -0.006 0.000 0.192 167 E C 1.929 178.148 176.600 -0.635 0.000 0.991 167 E CA 1.448 57.562 56.400 -0.478 0.000 0.799 167 E CB -0.211 29.237 29.700 -0.420 0.000 0.748 167 E HN 0.363 nan 8.360 nan 0.000 0.449 168 c N 0.964 119.359 118.600 -0.343 0.000 2.456 168 c HA 0.038 4.604 4.570 -0.006 0.000 0.279 168 c C 0.973 175.024 174.090 -0.065 0.000 1.427 168 c CA 0.163 56.398 56.329 -0.156 0.000 1.778 168 c CB -0.745 41.737 42.510 -0.048 0.000 1.842 168 c HN 0.359 nan 8.230 nan 0.000 0.531 169 Q N 0.863 120.605 119.800 -0.097 0.000 2.810 169 Q HA 0.108 4.444 4.340 -0.006 0.000 0.236 169 Q C 0.937 176.895 176.000 -0.071 0.000 1.278 169 Q CA -0.205 55.594 55.803 -0.005 0.000 1.065 169 Q CB 0.057 28.822 28.738 0.046 0.000 1.364 169 Q HN 0.794 nan 8.270 nan 0.000 0.570 170 H N -0.393 118.723 119.070 0.076 0.000 2.829 170 H HA -0.336 4.217 4.556 -0.006 0.000 0.302 170 H C -0.362 174.987 175.328 0.036 0.000 0.955 170 H CA 1.547 57.625 56.048 0.050 0.000 1.088 170 H CB -0.805 28.979 29.762 0.037 0.000 1.330 170 H HN 0.514 nan 8.280 nan 0.000 0.433 171 Y N 0.061 120.047 120.300 -0.523 0.000 2.762 171 Y HA 0.123 4.670 4.550 -0.006 0.000 0.218 171 Y C 1.843 177.455 175.900 -0.481 0.000 0.960 171 Y CA 0.989 58.751 58.100 -0.563 0.000 1.070 171 Y CB -0.553 37.599 38.460 -0.513 0.000 1.045 171 Y HN 0.070 nan 8.280 nan 0.000 0.466 172 Y N -0.354 120.053 120.300 0.178 0.000 2.527 172 Y HA 0.396 4.942 4.550 -0.006 0.000 0.247 172 Y C 1.223 177.204 175.900 0.134 0.000 1.138 172 Y CA -0.333 57.872 58.100 0.175 0.000 1.228 172 Y CB 0.243 38.861 38.460 0.264 0.000 1.252 172 Y HN 0.477 nan 8.280 nan 0.000 0.531 173 G N 0.710 109.621 108.800 0.186 0.000 2.594 173 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.297 173 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.297 173 G C 1.136 176.128 174.900 0.153 0.000 1.273 173 G CA 0.600 45.778 45.100 0.129 0.000 0.974 173 G HN 0.244 nan 8.290 nan 0.000 0.552 174 S N 0.921 116.697 115.700 0.126 0.000 2.650 174 S HA 0.146 4.612 4.470 -0.006 0.000 0.219 174 S C 1.719 176.411 174.600 0.154 0.000 0.960 174 S CA 1.307 59.582 58.200 0.126 0.000 0.925 174 S CB 0.113 63.364 63.200 0.084 0.000 0.775 174 S HN 0.582 nan 8.310 nan 0.000 0.525 175 E N 0.930 121.240 120.200 0.183 0.000 2.106 175 E HA -0.030 4.317 4.350 -0.006 0.000 0.192 175 E C 0.140 176.900 176.600 0.267 0.000 0.984 175 E CA 0.527 57.029 56.400 0.171 0.000 0.806 175 E CB 0.062 29.838 29.700 0.127 0.000 0.750 175 E HN 0.216 nan 8.360 nan 0.000 0.458 176 V N 2.559 122.681 119.914 0.346 0.000 2.508 176 V HA 0.043 4.160 4.120 -0.006 0.000 0.281 176 V C 0.649 176.918 176.094 0.292 0.000 1.041 176 V CA 0.089 62.593 62.300 0.341 0.000 1.016 176 V CB 0.917 32.906 31.823 0.278 0.000 0.984 176 V HN 0.282 nan 8.190 nan 0.000 0.478 177 T N 0.674 115.406 114.554 0.296 0.000 2.844 177 T HA 0.274 4.620 4.350 -0.006 0.000 0.274 177 T C 1.276 176.114 174.700 0.231 0.000 0.991 177 T CA 0.191 62.436 62.100 0.242 0.000 0.983 177 T CB 1.416 70.417 68.868 0.223 0.000 1.310 177 T HN 0.691 nan 8.240 nan 0.000 0.596 178 T N -1.941 112.655 114.554 0.070 0.000 3.055 178 T HA 0.109 4.455 4.350 -0.006 0.000 0.265 178 T C 1.291 175.925 174.700 -0.110 0.000 1.111 178 T CA 0.448 62.477 62.100 -0.118 0.000 1.118 178 T CB -0.417 68.415 68.868 -0.059 0.000 0.909 178 T HN 0.645 nan 8.240 nan 0.000 0.501 179 K N 0.480 120.905 120.400 0.041 0.000 2.458 179 K HA 0.358 4.674 4.320 -0.006 0.000 0.194 179 K C 0.129 176.822 176.600 0.156 0.000 1.024 179 K CA 0.144 56.454 56.287 0.039 0.000 1.108 179 K CB -0.034 32.557 32.500 0.153 0.000 0.846 179 K HN 0.452 nan 8.250 nan 0.000 0.518 180 M N 0.689 120.403 119.600 0.189 0.000 2.644 180 M HA 0.440 4.917 4.480 -0.006 0.000 0.304 180 M C -1.006 175.412 176.300 0.197 0.000 1.215 180 M CA -0.797 54.622 55.300 0.197 0.000 0.871 180 M CB 2.259 34.978 32.600 0.198 0.000 1.740 180 M HN -0.153 nan 8.290 nan 0.000 0.464 181 L N 0.843 122.129 121.223 0.104 0.000 2.386 181 L HA 0.593 4.929 4.340 -0.006 0.000 0.271 181 L C -1.247 175.636 176.870 0.021 0.000 0.993 181 L CA -0.849 54.012 54.840 0.035 0.000 0.819 181 L CB 2.236 44.335 42.059 0.066 0.000 1.294 181 L HN 0.784 nan 8.230 nan 0.000 0.414 182 c N 2.438 120.993 118.600 -0.075 0.000 2.365 182 c HA 0.897 5.464 4.570 -0.006 0.000 0.351 182 c C 0.498 174.611 174.090 0.038 0.000 1.240 182 c CA -0.463 55.878 56.329 0.021 0.000 2.062 182 c CB 0.772 43.289 42.510 0.011 0.000 2.387 182 c HN 0.877 nan 8.230 nan 0.000 0.537 183 A N 1.549 124.436 122.820 0.113 0.000 2.549 183 A HA 0.992 5.308 4.320 -0.006 0.000 0.297 183 A C -0.464 177.145 177.584 0.041 0.000 1.061 183 A CA 0.304 52.346 52.037 0.008 0.000 0.690 183 A CB 1.361 20.256 19.000 -0.177 0.000 1.287 183 A HN 1.636 nan 8.150 nan 0.000 0.402 184 A N -0.083 122.686 122.820 -0.086 0.000 5.450 184 A HA 0.604 4.920 4.320 -0.006 0.000 0.198 184 A C 0.050 177.441 177.584 -0.321 0.000 0.883 184 A CA 0.226 52.142 52.037 -0.202 0.000 0.784 184 A CB -0.407 18.366 19.000 -0.378 0.000 2.043 184 A HN 0.946 nan 8.150 nan 0.000 0.994 185 Q N -1.234 118.391 119.800 -0.291 0.000 2.074 185 Q HA -0.291 4.045 4.340 -0.006 0.000 0.215 185 Q C -0.551 175.458 176.000 0.016 0.000 0.909 185 Q CA 2.025 57.779 55.803 -0.080 0.000 1.134 185 Q CB -1.287 27.435 28.738 -0.026 0.000 1.772 185 Q HN 0.775 nan 8.270 nan 0.000 0.592 186 W N -1.259 120.034 121.300 -0.013 0.000 5.538 186 W HA -0.322 4.334 4.660 -0.006 0.000 0.377 186 W C 1.038 177.545 176.519 -0.020 0.000 1.406 186 W CA 1.084 58.416 57.345 -0.023 0.000 0.940 186 W CB -2.014 27.424 29.460 -0.036 0.000 2.536 186 W HN 0.203 nan 8.180 nan 0.000 1.504 187 K N -1.435 119.002 120.400 0.062 0.000 2.380 187 K HA 0.178 4.495 4.320 -0.006 0.000 0.198 187 K C 0.905 177.513 176.600 0.013 0.000 1.070 187 K CA 0.654 56.968 56.287 0.045 0.000 1.040 187 K CB 1.221 33.732 32.500 0.018 0.000 0.903 187 K HN 0.019 nan 8.250 nan 0.000 0.549 188 T N 0.250 114.799 114.554 -0.009 0.000 2.900 188 T HA 0.386 4.732 4.350 -0.006 0.000 0.295 188 T C -2.099 172.597 174.700 -0.006 0.000 1.044 188 T CA -0.539 61.548 62.100 -0.022 0.000 0.995 188 T CB 1.696 70.533 68.868 -0.051 0.000 1.072 188 T HN 0.025 nan 8.240 nan 0.000 0.473 189 D N 0.414 120.819 120.400 0.008 0.000 2.798 189 D HA 0.317 4.953 4.640 -0.006 0.000 0.265 189 D C -0.598 175.724 176.300 0.038 0.000 1.223 189 D CA -0.213 53.812 54.000 0.042 0.000 0.743 189 D CB 1.516 42.359 40.800 0.071 0.000 1.276 189 D HN 0.629 nan 8.370 nan 0.000 0.421 190 S N -0.095 115.643 115.700 0.062 0.000 2.600 190 S HA 0.613 5.079 4.470 -0.006 0.000 0.265 190 S C 0.214 174.832 174.600 0.029 0.000 1.325 190 S CA -0.416 57.808 58.200 0.041 0.000 1.002 190 S CB 1.148 64.369 63.200 0.035 0.000 0.921 190 S HN 0.664 nan 8.310 nan 0.000 0.554 191 c N 0.471 119.089 118.600 0.030 0.000 3.340 191 c HA 0.508 5.074 4.570 -0.006 0.000 0.333 191 c C -0.469 173.662 174.090 0.069 0.000 1.464 191 c CA -0.596 55.764 56.329 0.052 0.000 1.337 191 c CB 1.368 43.917 42.510 0.064 0.000 1.740 191 c HN 1.103 nan 8.230 nan 0.000 0.450 192 Q N 0.667 120.531 119.800 0.107 0.000 2.304 192 Q HA 0.358 4.694 4.340 -0.006 0.000 0.315 192 Q C 1.115 177.222 176.000 0.179 0.000 1.075 192 Q CA 2.025 57.920 55.803 0.153 0.000 0.988 192 Q CB 0.127 28.980 28.738 0.192 0.000 1.146 192 Q HN 1.608 nan 8.270 nan 0.000 0.383 193 G N 3.651 112.518 108.800 0.111 0.000 2.254 193 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.225 193 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.225 193 G C 0.406 175.287 174.900 -0.032 0.000 1.003 193 G CA 0.209 45.235 45.100 -0.123 0.000 0.622 193 G HN 0.751 nan 8.290 nan 0.000 0.507 194 D N 1.278 121.688 120.400 0.016 0.000 2.347 194 D HA 0.169 4.805 4.640 -0.006 0.000 0.213 194 D C 1.359 177.703 176.300 0.074 0.000 0.985 194 D CA 0.768 54.806 54.000 0.064 0.000 0.879 194 D CB 0.082 40.906 40.800 0.040 0.000 0.919 194 D HN 0.388 nan 8.370 nan 0.000 0.526 195 S N -0.551 115.170 115.700 0.035 0.000 2.558 195 S HA 0.266 4.732 4.470 -0.006 0.000 0.291 195 S C 1.609 176.157 174.600 -0.087 0.000 1.306 195 S CA 0.787 58.975 58.200 -0.020 0.000 1.056 195 S CB 1.034 64.235 63.200 0.001 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 1.916 110.653 108.800 -0.104 0.000 2.299 196 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.237 196 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.237 196 G C 0.450 175.372 174.900 0.036 0.000 1.027 196 G CA 0.015 45.061 45.100 -0.090 0.000 0.619 196 G HN 1.144 nan 8.290 nan 0.000 0.513 197 G N 1.197 110.073 108.800 0.127 0.000 2.616 197 G HA2 0.590 4.546 3.960 -0.006 0.000 0.268 197 G HA3 0.590 4.546 3.960 -0.006 0.000 0.268 197 G C -2.001 173.052 174.900 0.256 0.000 1.213 197 G CA -0.201 45.061 45.100 0.270 0.000 0.926 197 G HN 0.390 nan 8.290 nan 0.000 0.523 198 P HA 0.242 nan 4.420 nan 0.000 0.284 198 P C -0.903 176.515 177.300 0.196 0.000 1.253 198 P CA -0.535 62.714 63.100 0.248 0.000 0.800 198 P CB 1.823 33.730 31.700 0.344 0.000 0.961 199 L N 4.645 125.928 121.223 0.099 0.000 2.276 199 L HA 0.360 4.696 4.340 -0.006 0.000 0.286 199 L C -0.946 175.883 176.870 -0.068 0.000 1.024 199 L CA -0.513 54.296 54.840 -0.052 0.000 0.826 199 L CB 0.970 42.838 42.059 -0.318 0.000 1.211 199 L HN 0.048 nan 8.230 nan 0.000 0.422 200 V N 4.890 124.777 119.914 -0.045 0.000 2.398 200 V HA 0.473 4.589 4.120 -0.006 0.000 0.286 200 V C -0.395 175.648 176.094 -0.084 0.000 1.026 200 V CA -0.388 61.857 62.300 -0.092 0.000 0.868 200 V CB 1.381 33.146 31.823 -0.097 0.000 0.982 200 V HN 0.909 nan 8.190 nan 0.000 0.443 201 c N 2.916 121.457 118.600 -0.099 0.000 2.507 201 c HA 0.518 5.084 4.570 -0.006 0.000 0.319 201 c C 0.718 174.765 174.090 -0.072 0.000 1.208 201 c CA -0.800 55.483 56.329 -0.076 0.000 1.619 201 c CB 1.493 43.960 42.510 -0.071 0.000 2.230 201 c HN 0.796 nan 8.230 nan 0.000 0.492 202 S N 2.305 117.974 115.700 -0.052 0.000 2.430 202 S HA 0.418 4.884 4.470 -0.006 0.000 0.282 202 S C -0.577 173.999 174.600 -0.041 0.000 1.186 202 S CA -0.172 58.002 58.200 -0.044 0.000 1.060 202 S CB -0.310 62.874 63.200 -0.027 0.000 0.966 202 S HN 0.634 nan 8.310 nan 0.000 0.501 203 L N 5.752 126.949 121.223 -0.043 0.000 2.372 203 L HA 0.408 4.744 4.340 -0.006 0.000 0.273 203 L C -0.247 176.606 176.870 -0.027 0.000 0.989 203 L CA -0.376 54.444 54.840 -0.034 0.000 0.841 203 L CB 0.683 42.721 42.059 -0.034 0.000 1.225 203 L HN 0.854 nan 8.230 nan 0.000 0.414 204 Q N 3.817 123.604 119.800 -0.022 0.000 2.463 204 Q HA -0.215 4.122 4.340 -0.006 0.000 0.299 204 Q C 0.959 176.948 176.000 -0.017 0.000 1.353 204 Q CA 0.804 56.596 55.803 -0.017 0.000 0.828 204 Q CB -1.537 27.192 28.738 -0.014 0.000 1.157 204 Q HN 1.250 nan 8.270 nan 0.000 0.436 205 G N -0.026 108.763 108.800 -0.018 0.000 2.189 205 G HA2 -0.395 3.561 3.960 -0.006 0.000 0.267 205 G HA3 -0.395 3.561 3.960 -0.006 0.000 0.267 205 G C 0.030 174.921 174.900 -0.015 0.000 0.975 205 G CA 0.685 45.777 45.100 -0.014 0.000 0.644 205 G HN 0.497 nan 8.290 nan 0.000 0.537 206 R N -0.318 120.166 120.500 -0.025 0.000 2.621 206 R HA 0.652 4.988 4.340 -0.006 0.000 0.292 206 R C 0.333 176.596 176.300 -0.061 0.000 0.969 206 R CA -1.179 54.901 56.100 -0.034 0.000 0.887 206 R CB 0.490 30.771 30.300 -0.032 0.000 1.180 206 R HN 0.034 nan 8.270 nan 0.000 0.450 207 M N 3.245 122.795 119.600 -0.083 0.000 2.227 207 M HA 0.172 4.648 4.480 -0.006 0.000 0.349 207 M C -0.655 175.512 176.300 -0.220 0.000 1.443 207 M CA 0.497 55.703 55.300 -0.157 0.000 1.110 207 M CB 0.895 33.373 32.600 -0.202 0.000 1.773 207 M HN 0.621 nan 8.290 nan 0.000 0.463 208 T N 3.913 118.341 114.554 -0.209 0.000 2.886 208 T HA 0.412 4.758 4.350 -0.006 0.000 0.292 208 T C -0.450 174.132 174.700 -0.197 0.000 1.012 208 T CA -0.659 61.335 62.100 -0.177 0.000 0.982 208 T CB 1.969 70.778 68.868 -0.100 0.000 1.018 208 T HN 0.530 nan 8.240 nan 0.000 0.451 209 L N 3.726 124.837 121.223 -0.186 0.000 2.448 209 L HA 0.279 4.615 4.340 -0.006 0.000 0.278 209 L C 1.333 178.167 176.870 -0.061 0.000 1.201 209 L CA 0.766 55.523 54.840 -0.137 0.000 1.036 209 L CB -0.446 41.548 42.059 -0.108 0.000 1.325 209 L HN 0.748 nan 8.230 nan 0.000 0.441 210 T N 2.201 116.718 114.554 -0.061 0.000 2.896 210 T HA 0.236 4.583 4.350 -0.006 0.000 0.263 210 T C 0.686 175.388 174.700 0.003 0.000 1.050 210 T CA 0.868 62.952 62.100 -0.028 0.000 1.140 210 T CB 0.045 68.881 68.868 -0.053 0.000 0.877 210 T HN 0.680 nan 8.240 nan 0.000 0.457 211 G N -0.220 108.575 108.800 -0.008 0.000 2.680 211 G HA2 0.695 4.652 3.960 -0.006 0.000 0.290 211 G HA3 0.695 4.652 3.960 -0.006 0.000 0.290 211 G C -1.758 173.222 174.900 0.133 0.000 1.355 211 G CA -0.764 44.376 45.100 0.067 0.000 0.903 211 G HN 0.260 nan 8.290 nan 0.000 0.474 212 I N 0.636 121.324 120.570 0.197 0.000 2.466 212 I HA 0.236 4.402 4.170 -0.006 0.000 0.289 212 I C 0.046 176.266 176.117 0.171 0.000 1.026 212 I CA -0.957 60.437 61.300 0.156 0.000 1.078 212 I CB 2.362 40.382 38.000 0.034 0.000 1.249 212 I HN 0.176 nan 8.210 nan 0.000 0.429 213 V N 5.074 125.081 119.914 0.156 0.000 2.625 213 V HA -0.074 4.042 4.120 -0.006 0.000 0.305 213 V C 0.892 176.901 176.094 -0.142 0.000 1.055 213 V CA 0.981 63.211 62.300 -0.117 0.000 1.209 213 V CB 0.697 32.512 31.823 -0.014 0.000 0.877 213 V HN 0.990 nan 8.190 nan 0.000 0.489 214 S N 4.847 120.387 115.700 -0.267 0.000 3.313 214 S HA 0.319 4.785 4.470 -0.006 0.000 0.247 214 S C -0.086 174.535 174.600 0.034 0.000 1.058 214 S CA 0.115 58.302 58.200 -0.022 0.000 0.794 214 S CB 0.582 63.817 63.200 0.058 0.000 0.842 214 S HN 0.910 nan 8.310 nan 0.000 0.526 215 W N -0.009 121.117 121.300 -0.291 0.000 2.937 215 W HA 0.607 5.263 4.660 -0.006 0.000 0.360 215 W C -0.617 175.761 176.519 -0.236 0.000 1.215 215 W CA -0.500 56.686 57.345 -0.265 0.000 1.183 215 W CB 0.346 29.695 29.460 -0.186 0.000 1.458 215 W HN 0.627 nan 8.180 nan 0.000 0.574 216 G N 1.114 110.023 108.800 0.182 0.000 2.355 216 G HA2 0.410 4.367 3.960 -0.006 0.000 0.296 216 G HA3 0.410 4.367 3.960 -0.006 0.000 0.296 216 G C -2.152 172.892 174.900 0.240 0.000 1.507 216 G CA -1.076 44.055 45.100 0.052 0.000 0.823 216 G HN 0.700 nan 8.290 nan 0.000 0.569 220 c N 0.108 118.749 118.600 0.068 0.000 2.432 220 c HA 0.747 5.313 4.570 -0.006 0.000 0.334 220 c C 0.902 175.041 174.090 0.082 0.000 1.155 220 c CA 0.538 56.910 56.329 0.073 0.000 1.335 220 c CB 0.023 42.571 42.510 0.064 0.000 1.964 220 c HN 2.491 nan 8.230 nan 0.000 0.444 221 A N 3.261 126.152 122.820 0.119 0.000 2.914 221 A HA -0.152 4.164 4.320 -0.006 0.000 0.280 221 A C 0.321 177.999 177.584 0.156 0.000 1.447 221 A CA 1.246 53.383 52.037 0.165 0.000 0.759 221 A CB -1.985 17.080 19.000 0.108 0.000 1.034 221 A HN 0.833 nan 8.150 nan 0.000 0.529 222 L N -1.420 119.860 121.223 0.096 0.000 2.541 222 L HA 0.242 4.579 4.340 -0.006 0.000 0.189 222 L C 1.587 178.263 176.870 -0.323 0.000 1.374 222 L CA 0.066 54.869 54.840 -0.061 0.000 2.938 222 L CB -0.472 41.536 42.059 -0.085 0.000 2.789 222 L HN 0.411 nan 8.230 nan 0.000 1.068 223 D N 0.498 119.504 120.400 -2.323 0.000 2.991 223 D HA -0.194 4.442 4.640 -0.006 0.000 0.210 223 D C -0.096 175.353 176.300 -1.418 0.000 1.181 223 D CA 1.300 54.272 54.000 -1.714 0.000 0.770 223 D CB -0.607 39.616 40.800 -0.961 0.000 1.017 223 D HN 0.177 nan 8.370 nan 0.000 0.389 224 K N 0.088 119.923 120.400 -0.941 0.000 2.624 224 K HA 0.331 4.648 4.320 -0.006 0.000 0.200 224 K C -2.566 174.056 176.600 0.037 0.000 1.036 224 K CA -1.617 54.380 56.287 -0.482 0.000 1.029 224 K CB 1.800 34.166 32.500 -0.224 0.000 1.317 224 K HN 0.017 nan 8.250 nan 0.000 0.555 225 P HA 0.024 nan 4.420 nan 0.000 0.272 225 P C 0.466 177.894 177.300 0.214 0.000 1.230 225 P CA -0.192 63.097 63.100 0.315 0.000 0.788 225 P CB 0.649 32.517 31.700 0.280 0.000 0.949 226 G N 0.570 109.451 108.800 0.135 0.000 2.398 226 G HA2 0.382 4.338 3.960 -0.006 0.000 0.246 226 G HA3 0.382 4.338 3.960 -0.006 0.000 0.246 226 G C -0.619 174.163 174.900 -0.196 0.000 1.289 226 G CA -0.181 44.894 45.100 -0.043 0.000 0.869 226 G HN 0.327 nan 8.290 nan 0.000 0.543 227 V N 2.359 121.859 119.914 -0.690 0.000 2.513 227 V HA 0.519 4.636 4.120 -0.006 0.000 0.299 227 V C -0.941 174.631 176.094 -0.870 0.000 1.035 227 V CA -0.797 61.006 62.300 -0.828 0.000 0.889 227 V CB 1.242 32.044 31.823 -1.703 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.440 228 Y N 0.326 120.472 120.300 -0.258 0.000 2.477 228 Y HA 0.462 5.008 4.550 -0.006 0.000 0.347 228 Y C 0.737 176.611 175.900 -0.043 0.000 0.981 228 Y CA -0.869 57.165 58.100 -0.110 0.000 1.033 228 Y CB 1.942 40.359 38.460 -0.071 0.000 1.245 228 Y HN 0.573 nan 8.280 nan 0.000 0.455 229 T N 3.378 117.989 114.554 0.096 0.000 2.867 229 T HA 0.051 4.397 4.350 -0.006 0.000 0.297 229 T C 0.356 175.131 174.700 0.126 0.000 0.989 229 T CA -0.173 61.964 62.100 0.062 0.000 1.159 229 T CB -0.043 68.752 68.868 -0.120 0.000 0.928 229 T HN 0.411 nan 8.240 nan 0.000 0.538 230 R N 3.992 124.611 120.500 0.198 0.000 2.325 230 R HA 0.195 4.531 4.340 -0.006 0.000 0.323 230 R C 1.085 177.565 176.300 0.301 0.000 1.177 230 R CA -0.293 55.912 56.100 0.175 0.000 1.018 230 R CB -0.201 30.108 30.300 0.014 0.000 1.070 230 R HN 0.534 nan 8.270 nan 0.000 0.495 231 V N 2.438 122.479 119.914 0.210 0.000 2.380 231 V HA -0.304 3.812 4.120 -0.006 0.000 0.251 231 V C 2.174 178.426 176.094 0.264 0.000 1.063 231 V CA 2.364 64.799 62.300 0.224 0.000 1.055 231 V CB -0.404 31.483 31.823 0.107 0.000 0.657 231 V HN 0.874 nan 8.190 nan 0.000 0.455 232 S N -0.730 115.092 115.700 0.202 0.000 2.547 232 S HA -0.192 4.274 4.470 -0.006 0.000 0.235 232 S C 1.463 176.061 174.600 -0.004 0.000 0.980 232 S CA 1.223 59.484 58.200 0.101 0.000 0.941 232 S CB -0.549 62.713 63.200 0.103 0.000 0.763 232 S HN 0.740 nan 8.310 nan 0.000 0.532 233 H N -0.624 118.413 119.070 -0.056 0.000 2.529 233 H HA 0.423 4.975 4.556 -0.006 0.000 0.277 233 H C -0.207 174.870 175.328 -0.418 0.000 1.004 233 H CA -0.560 55.340 56.048 -0.247 0.000 1.167 233 H CB -0.084 29.599 29.762 -0.130 0.000 1.445 233 H HN 0.525 nan 8.280 nan 0.000 0.554 234 F N -0.859 119.145 119.950 0.090 0.000 2.772 234 F HA 0.201 4.725 4.527 -0.006 0.000 0.316 234 F C 1.319 177.227 175.800 0.179 0.000 1.114 234 F CA -0.056 58.034 58.000 0.150 0.000 1.191 234 F CB 0.255 39.331 39.000 0.126 0.000 1.065 234 F HN 0.022 nan 8.300 nan 0.000 0.534 235 L N 0.759 122.075 121.223 0.155 0.000 2.042 235 L HA -0.159 4.178 4.340 -0.006 0.000 0.210 235 L C -0.460 176.476 176.870 0.109 0.000 1.076 235 L CA 1.624 56.523 54.840 0.098 0.000 0.749 235 L CB -1.708 40.339 42.059 -0.020 0.000 0.893 235 L HN 0.073 nan 8.230 nan 0.000 0.432 236 P HA -0.194 nan 4.420 nan 0.000 0.216 236 P C 1.275 178.675 177.300 0.167 0.000 1.153 236 P CA 1.133 64.289 63.100 0.093 0.000 0.844 236 P CB -0.098 31.651 31.700 0.082 0.000 0.787 237 W N 0.561 121.937 121.300 0.126 0.000 2.318 237 W HA -0.201 4.455 4.660 -0.007 0.000 0.313 237 W C 2.000 178.648 176.519 0.216 0.000 1.221 237 W CA 1.565 59.047 57.345 0.228 0.000 1.266 237 W CB -0.871 28.792 29.460 0.338 0.000 1.150 237 W HN -0.206 nan 8.180 nan 0.000 0.496 238 I N 0.339 121.121 120.570 0.353 0.000 2.127 238 I HA -0.362 3.805 4.170 -0.006 0.000 0.241 238 I C 2.698 178.703 176.117 -0.187 0.000 1.075 238 I CA 1.753 63.077 61.300 0.040 0.000 1.334 238 I CB -0.750 37.336 38.000 0.143 0.000 1.040 238 I HN -0.049 nan 8.210 nan 0.000 0.405 239 R N 0.596 121.035 120.500 -0.101 0.000 2.091 239 R HA -0.183 4.153 4.340 -0.006 0.000 0.238 239 R C 2.568 178.734 176.300 -0.222 0.000 1.136 239 R CA 2.001 58.010 56.100 -0.152 0.000 0.959 239 R CB -0.515 29.734 30.300 -0.085 0.000 0.856 239 R HN 0.510 nan 8.270 nan 0.000 0.437 240 S N -0.310 115.245 115.700 -0.241 0.000 2.406 240 S HA -0.126 4.341 4.470 -0.006 0.000 0.228 240 S C 1.502 175.800 174.600 -0.503 0.000 1.020 240 S CA 1.054 59.047 58.200 -0.345 0.000 0.965 240 S CB -0.241 62.733 63.200 -0.377 0.000 0.798 240 S HN 0.438 nan 8.310 nan 0.000 0.488 241 H N 1.208 119.950 119.070 -0.547 0.000 2.544 241 H HA 0.189 4.742 4.556 -0.006 0.000 0.269 241 H C 2.190 177.119 175.328 -0.666 0.000 0.970 241 H CA 1.376 57.060 56.048 -0.606 0.000 1.219 241 H CB 0.113 29.343 29.762 -0.886 0.000 1.421 241 H HN 0.709 nan 8.280 nan 0.000 0.555 242 T N -2.727 111.433 114.554 -0.656 0.000 3.086 242 T HA 0.141 4.487 4.350 -0.006 0.000 0.250 242 T C 1.577 176.088 174.700 -0.315 0.000 1.074 242 T CA -0.092 61.477 62.100 -0.885 0.000 0.988 242 T CB 0.382 68.541 68.868 -1.182 0.000 0.988 242 T HN 0.102 nan 8.240 nan 0.000 0.530 243 K N 0.711 120.975 120.400 -0.228 0.000 2.005 243 K HA 0.166 4.483 4.320 -0.006 0.000 0.206 243 K C 1.722 178.300 176.600 -0.035 0.000 1.044 243 K CA 1.251 57.473 56.287 -0.108 0.000 0.942 243 K CB 0.188 32.612 32.500 -0.126 0.000 0.727 243 K HN 0.524 nan 8.250 nan 0.000 0.439 244 E N -1.851 118.313 120.200 -0.059 0.000 4.500 244 E HA 0.269 4.615 4.350 -0.006 0.000 0.170 244 E C -1.142 175.457 176.600 -0.002 0.000 1.197 244 E CA 0.307 56.702 56.400 -0.008 0.000 0.777 244 E CB 1.104 30.784 29.700 -0.033 0.000 2.333 244 E HN 0.066 nan 8.360 nan 0.000 0.479 245 E N 0.000 120.180 120.200 -0.034 0.000 2.725 245 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 245 E CA 0.000 nan 56.400 nan 0.000 0.976 245 E CB 0.000 nan 29.700 nan 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440