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 1hr7_1_H DATA FIRST_RESID 23 DATA SEQUENCE IPGTRTSKLP NGLTIATEYI PNTSSATVGI FVDAGSRAEN VKNNGTAHFL DATA SEQUENCE QHLAFKGTQN RPQQGIELEI ENIGSHLNAY TSRENTVYYA KSLQEDIPKA DATA SEQUENCE VDILSDILTK SVLDNSAIER ERDVIIRESE EVDKMYDEVV FDHLHEITYK DATA SEQUENCE DQPLGRTILG PIKNIKSITR TDLKDYITKN YKGDRMVLAG AGAVDHEKLV DATA SEQUENCE QYAQKYFGHV PKSESPVPLG SPRGPLPVFC RGERFIKENT LPTTHIAIAL DATA SEQUENCE EGVSWSAPDY FVALATQAIV GNWDRAIGTG TNSPSPLAVA ASQNGSLANS DATA SEQUENCE YMSFSTSYAD SGLWGMYIVT DSNEHNVRLI VNEILKEWKR IKSGKISDAE DATA SEQUENCE VNRAKAQLKA ALLLSLDGST AIVEDIGRQV VTTGKRLSPE EVFEQVDKIT DATA SEQUENCE KDDIIMWANY RLQNKPVSMV ALGNTSTVPN VSYIEEKLNQ 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.126 176.117 0.015 0.000 1.063 23 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 23 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 24 P HA 0.843 nan 4.420 nan 0.000 0.310 24 P C -0.482 176.825 177.300 0.011 0.000 1.505 24 P CA -0.099 63.018 63.100 0.028 0.000 1.118 24 P CB 2.325 34.043 31.700 0.030 0.000 1.177 25 G N 0.161 108.967 108.800 0.010 0.000 3.013 25 G HA2 0.607 4.567 3.960 0.000 0.000 0.278 25 G HA3 0.607 4.567 3.960 0.000 0.000 0.278 25 G C -1.217 173.670 174.900 -0.022 0.000 1.353 25 G CA -0.664 44.430 45.100 -0.010 0.000 1.043 25 G HN 0.415 nan 8.290 nan 0.000 0.523 26 T N 1.952 116.481 114.554 -0.042 0.000 2.738 26 T HA 0.381 4.731 4.350 0.000 0.000 0.298 26 T C 0.166 174.792 174.700 -0.123 0.000 0.962 26 T CA -0.481 61.579 62.100 -0.067 0.000 0.972 26 T CB 0.571 69.403 68.868 -0.060 0.000 0.928 26 T HN 0.332 nan 8.240 nan 0.000 0.474 27 R N 2.644 123.012 120.500 -0.220 0.000 2.441 27 R HA 0.553 4.893 4.340 0.000 0.000 0.284 27 R C -0.158 175.875 176.300 -0.445 0.000 1.070 27 R CA -0.456 55.387 56.100 -0.428 0.000 1.047 27 R CB 0.544 30.362 30.300 -0.803 0.000 1.016 27 R HN 0.470 nan 8.270 nan 0.000 0.477 28 T N 0.389 114.785 114.554 -0.264 0.000 2.907 28 T HA 0.508 4.858 4.350 0.000 0.000 0.292 28 T C -0.665 174.104 174.700 0.115 0.000 1.043 28 T CA -0.584 61.492 62.100 -0.040 0.000 1.003 28 T CB 1.992 70.841 68.868 -0.032 0.000 1.084 28 T HN 0.481 nan 8.240 nan 0.000 0.483 29 S N 1.178 116.980 115.700 0.171 0.000 2.535 29 S HA 0.471 4.941 4.470 0.000 0.000 0.272 29 S C -1.285 173.351 174.600 0.059 0.000 1.149 29 S CA -0.887 57.394 58.200 0.136 0.000 0.888 29 S CB 1.998 65.302 63.200 0.173 0.000 1.110 29 S HN 0.561 nan 8.310 nan 0.000 0.463 30 K N 1.671 122.090 120.400 0.031 0.000 2.244 30 K HA 0.576 4.896 4.320 0.000 0.000 0.260 30 K C -1.128 175.475 176.600 0.005 0.000 0.951 30 K CA -0.741 55.553 56.287 0.011 0.000 0.826 30 K CB 1.056 33.560 32.500 0.006 0.000 1.108 30 K HN 0.355 nan 8.250 nan 0.000 0.433 31 L N 5.183 126.406 121.223 -0.001 0.000 2.456 31 L HA 0.277 4.617 4.340 0.000 0.000 0.257 31 L C -1.339 175.532 176.870 0.003 0.000 1.162 31 L CA -1.675 53.166 54.840 0.002 0.000 0.808 31 L CB 0.628 42.691 42.059 0.007 0.000 1.136 31 L HN 0.591 nan 8.230 nan 0.000 0.466 32 P HA -0.166 nan 4.420 nan 0.000 0.218 32 P C 0.414 177.717 177.300 0.006 0.000 1.148 32 P CA 1.351 64.454 63.100 0.004 0.000 0.822 32 P CB -0.123 31.579 31.700 0.004 0.000 0.784 33 N N -0.969 117.736 118.700 0.008 0.000 2.449 33 N HA 0.074 4.814 4.740 0.000 0.000 0.191 33 N C 1.356 176.867 175.510 0.002 0.000 1.161 33 N CA 0.917 53.971 53.050 0.007 0.000 0.863 33 N CB -0.790 37.702 38.487 0.008 0.000 0.980 33 N HN 0.283 nan 8.380 nan 0.000 0.458 34 G N -0.514 108.286 108.800 -0.001 0.000 2.279 34 G HA2 -0.271 3.689 3.960 0.000 0.000 0.223 34 G HA3 -0.271 3.689 3.960 0.000 0.000 0.223 34 G C -0.120 174.771 174.900 -0.014 0.000 1.015 34 G CA 0.009 45.106 45.100 -0.005 0.000 0.621 34 G HN 0.505 nan 8.290 nan 0.000 0.506 35 L N 3.155 124.366 121.223 -0.021 0.000 2.615 35 L HA 0.494 4.834 4.340 0.000 0.000 0.284 35 L C 0.459 177.305 176.870 -0.041 0.000 1.237 35 L CA 1.206 56.018 54.840 -0.046 0.000 0.905 35 L CB 0.432 42.453 42.059 -0.064 0.000 1.149 35 L HN 0.245 nan 8.230 nan 0.000 0.499 36 T N 6.586 121.110 114.554 -0.051 0.000 2.829 36 T HA 0.544 4.894 4.350 0.000 0.000 0.282 36 T C -0.197 174.483 174.700 -0.034 0.000 0.990 36 T CA -0.356 61.724 62.100 -0.033 0.000 1.028 36 T CB 1.068 69.913 68.868 -0.038 0.000 0.951 36 T HN 0.345 nan 8.240 nan 0.000 0.460 37 I N 2.949 123.526 120.570 0.012 0.000 2.390 37 I HA 0.522 4.692 4.170 0.000 0.000 0.283 37 I C 0.157 176.361 176.117 0.144 0.000 1.016 37 I CA -1.068 60.262 61.300 0.049 0.000 1.151 37 I CB 0.355 38.370 38.000 0.025 0.000 1.293 37 I HN 0.678 nan 8.210 nan 0.000 0.458 38 A N 4.463 127.327 122.820 0.073 0.000 2.318 38 A HA 0.819 5.139 4.320 0.000 0.000 0.324 38 A C -0.123 177.503 177.584 0.069 0.000 1.170 38 A CA -0.472 51.590 52.037 0.042 0.000 0.810 38 A CB 1.458 20.426 19.000 -0.052 0.000 1.198 38 A HN 0.604 nan 8.150 nan 0.000 0.484 39 T N 0.963 115.556 114.554 0.066 0.000 2.916 39 T HA 0.548 4.898 4.350 0.000 0.000 0.305 39 T C -1.506 173.219 174.700 0.040 0.000 1.119 39 T CA -0.391 61.770 62.100 0.102 0.000 1.008 39 T CB 1.385 70.424 68.868 0.286 0.000 1.129 39 T HN 0.720 nan 8.240 nan 0.000 0.480 40 E N 2.805 123.043 120.200 0.064 0.000 2.283 40 E HA 0.275 4.625 4.350 0.000 0.000 0.258 40 E C -1.660 174.999 176.600 0.099 0.000 0.893 40 E CA -0.676 55.758 56.400 0.057 0.000 0.798 40 E CB 1.030 30.739 29.700 0.015 0.000 1.242 40 E HN 0.652 nan 8.360 nan 0.000 0.414 41 Y N 5.690 126.000 120.300 0.016 0.000 2.442 41 Y HA 0.206 4.756 4.550 0.000 0.000 0.330 41 Y C -0.642 175.269 175.900 0.017 0.000 1.129 41 Y CA -0.190 57.925 58.100 0.026 0.000 1.365 41 Y CB 0.485 38.961 38.460 0.027 0.000 1.233 41 Y HN 0.374 nan 8.280 nan 0.000 0.529 42 I N 9.223 129.367 120.570 -0.710 0.000 2.354 42 I HA 0.293 4.463 4.170 0.000 0.000 0.286 42 I C -2.395 173.184 176.117 -0.896 0.000 1.007 42 I CA -2.890 58.070 61.300 -0.566 0.000 1.167 42 I CB 0.876 38.705 38.000 -0.285 0.000 1.320 42 I HN 0.537 nan 8.210 nan 0.000 0.458 43 P HA 0.095 nan 4.420 nan 0.000 0.267 43 P C -0.089 177.110 177.300 -0.167 0.000 1.200 43 P CA 0.174 63.090 63.100 -0.307 0.000 0.772 43 P CB 0.227 31.922 31.700 -0.009 0.000 0.855 44 N N -1.438 117.234 118.700 -0.046 0.000 2.738 44 N HA -0.126 4.614 4.740 0.000 0.000 0.249 44 N C -0.596 174.888 175.510 -0.042 0.000 1.047 44 N CA 0.603 53.642 53.050 -0.019 0.000 0.707 44 N CB -1.322 37.157 38.487 -0.014 0.000 0.937 44 N HN 0.642 nan 8.380 nan 0.000 0.545 45 T N -4.513 110.010 114.554 -0.052 0.000 2.883 45 T HA 0.644 4.994 4.350 0.000 0.000 0.301 45 T C 0.276 174.979 174.700 0.004 0.000 1.158 45 T CA -0.679 61.397 62.100 -0.040 0.000 1.007 45 T CB 2.271 71.088 68.868 -0.085 0.000 1.186 45 T HN -0.081 nan 8.240 nan 0.000 0.499 46 S N 0.456 116.166 115.700 0.016 0.000 2.900 46 S HA 0.426 4.896 4.470 0.000 0.000 0.253 46 S C 0.142 174.764 174.600 0.036 0.000 1.029 46 S CA -0.378 57.843 58.200 0.035 0.000 1.096 46 S CB 0.086 63.305 63.200 0.032 0.000 1.067 46 S HN 1.069 nan 8.310 nan 0.000 0.610 47 S N 0.736 116.454 115.700 0.030 0.000 2.661 47 S HA 0.996 5.466 4.470 0.000 0.000 0.285 47 S C -0.598 174.027 174.600 0.042 0.000 1.138 47 S CA -0.690 57.534 58.200 0.040 0.000 0.855 47 S CB 2.053 65.278 63.200 0.042 0.000 1.136 47 S HN 0.469 nan 8.310 nan 0.000 0.484 48 A N 0.252 123.107 122.820 0.058 0.000 2.536 48 A HA 0.876 5.196 4.320 0.000 0.000 0.293 48 A C -1.065 176.574 177.584 0.092 0.000 1.119 48 A CA -0.820 51.257 52.037 0.066 0.000 0.654 48 A CB 1.125 20.169 19.000 0.073 0.000 1.291 48 A HN 0.870 nan 8.150 nan 0.000 0.439 49 T N 0.461 115.078 114.554 0.104 0.000 2.881 49 T HA 0.612 4.962 4.350 0.000 0.000 0.290 49 T C -1.192 173.601 174.700 0.155 0.000 1.000 49 T CA -0.302 61.887 62.100 0.148 0.000 0.978 49 T CB 1.378 70.336 68.868 0.150 0.000 0.997 49 T HN 0.839 nan 8.240 nan 0.000 0.443 50 V N 1.954 121.977 119.914 0.182 0.000 2.656 50 V HA 0.946 5.066 4.120 0.000 0.000 0.307 50 V C 0.298 176.531 176.094 0.232 0.000 1.051 50 V CA -0.640 61.767 62.300 0.178 0.000 0.893 50 V CB 2.049 33.954 31.823 0.137 0.000 0.999 50 V HN 1.076 nan 8.190 nan 0.000 0.426 51 G N 2.893 111.846 108.800 0.255 0.000 2.719 51 G HA2 0.647 4.607 3.960 0.000 0.000 0.298 51 G HA3 0.647 4.607 3.960 0.000 0.000 0.298 51 G C -1.948 173.091 174.900 0.232 0.000 1.411 51 G CA -0.597 44.650 45.100 0.245 0.000 0.991 51 G HN 0.578 nan 8.290 nan 0.000 0.509 52 I N 1.405 122.009 120.570 0.057 0.000 2.330 52 I HA 0.710 4.880 4.170 0.000 0.000 0.289 52 I C -1.464 174.614 176.117 -0.066 0.000 1.001 52 I CA -1.695 59.618 61.300 0.021 0.000 1.193 52 I CB 0.359 38.337 38.000 -0.037 0.000 1.345 52 I HN 0.216 nan 8.210 nan 0.000 0.461 53 F N 6.626 126.523 119.950 -0.088 0.000 2.427 53 F HA 0.608 5.135 4.527 0.000 0.000 0.346 53 F C -0.139 175.607 175.800 -0.089 0.000 1.120 53 F CA -0.820 57.132 58.000 -0.079 0.000 1.033 53 F CB 1.636 40.589 39.000 -0.078 0.000 1.126 53 F HN 0.058 nan 8.300 nan 0.000 0.462 54 V N 1.761 121.715 119.914 0.065 0.000 2.487 54 V HA 0.223 4.343 4.120 0.000 0.000 0.298 54 V C -0.615 175.528 176.094 0.082 0.000 1.028 54 V CA -0.986 61.325 62.300 0.019 0.000 0.860 54 V CB 1.819 33.584 31.823 -0.097 0.000 0.991 54 V HN 0.633 nan 8.190 nan 0.000 0.427 55 D N 3.854 124.299 120.400 0.075 0.000 2.416 55 D HA 0.553 5.193 4.640 0.000 0.000 0.240 55 D C 0.315 176.680 176.300 0.109 0.000 1.250 55 D CA 0.816 54.870 54.000 0.092 0.000 0.967 55 D CB 0.756 41.595 40.800 0.065 0.000 1.059 55 D HN 0.710 nan 8.370 nan 0.000 0.512 56 A N 2.598 125.511 122.820 0.156 0.000 1.754 56 A HA 0.769 5.089 4.320 0.000 0.000 0.168 56 A C 1.192 178.930 177.584 0.255 0.000 1.570 56 A CA 0.403 52.564 52.037 0.206 0.000 2.038 56 A CB -0.384 18.813 19.000 0.330 0.000 2.116 56 A HN 1.153 nan 8.150 nan 0.000 1.083 57 G N -0.536 108.462 108.800 0.330 0.000 2.692 57 G HA2 -0.078 3.882 3.960 0.000 0.000 0.248 57 G HA3 -0.078 3.882 3.960 0.000 0.000 0.248 57 G C 0.972 176.033 174.900 0.268 0.000 1.340 57 G CA 1.054 46.311 45.100 0.263 0.000 0.896 57 G HN 2.031 nan 8.290 nan 0.000 0.570 58 S N -0.329 115.471 115.700 0.166 0.000 2.481 58 S HA -0.095 4.375 4.470 0.000 0.000 0.231 58 S C 2.055 176.721 174.600 0.111 0.000 0.996 58 S CA 1.443 59.722 58.200 0.132 0.000 0.942 58 S CB -0.183 63.058 63.200 0.067 0.000 0.768 58 S HN 1.253 nan 8.310 nan 0.000 0.520 59 R N 1.039 121.589 120.500 0.083 0.000 2.316 59 R HA 0.300 4.640 4.340 0.000 0.000 0.202 59 R C 1.529 177.866 176.300 0.061 0.000 1.029 59 R CA 0.861 56.979 56.100 0.030 0.000 1.018 59 R CB -0.429 29.858 30.300 -0.022 0.000 0.888 59 R HN 0.408 nan 8.270 nan 0.000 0.471 60 A N 0.716 123.613 122.820 0.128 0.000 2.387 60 A HA 0.168 4.488 4.320 0.000 0.000 0.234 60 A C -0.302 177.370 177.584 0.147 0.000 1.253 60 A CA -0.424 51.672 52.037 0.098 0.000 0.894 60 A CB 0.071 19.097 19.000 0.042 0.000 0.963 60 A HN 0.454 nan 8.150 nan 0.000 0.508 61 E N 0.186 120.494 120.200 0.179 0.000 2.259 61 E HA 0.440 4.790 4.350 0.000 0.000 0.257 61 E C -0.687 175.967 176.600 0.090 0.000 0.998 61 E CA -0.882 55.620 56.400 0.170 0.000 0.866 61 E CB 0.765 30.565 29.700 0.166 0.000 1.220 61 E HN 0.575 nan 8.360 nan 0.000 0.415 62 N N -1.854 116.891 118.700 0.075 0.000 2.890 62 N HA 0.196 4.936 4.740 0.000 0.000 0.317 62 N C 0.429 175.965 175.510 0.042 0.000 1.355 62 N CA -0.760 52.319 53.050 0.048 0.000 0.803 62 N CB 0.355 38.865 38.487 0.039 0.000 1.465 62 N HN 0.165 nan 8.380 nan 0.000 0.591 63 V N -0.341 119.592 119.914 0.032 0.000 2.324 63 V HA -0.220 3.900 4.120 0.000 0.000 0.250 63 V C 1.789 177.899 176.094 0.027 0.000 1.060 63 V CA 1.693 64.010 62.300 0.028 0.000 1.042 63 V CB -0.687 31.151 31.823 0.024 0.000 0.650 63 V HN 0.637 nan 8.190 nan 0.000 0.450 64 K N -0.276 120.140 120.400 0.026 0.000 2.361 64 K HA 0.046 4.366 4.320 0.000 0.000 0.196 64 K C 1.816 178.430 176.600 0.023 0.000 1.039 64 K CA 0.552 56.852 56.287 0.021 0.000 1.001 64 K CB -0.384 32.126 32.500 0.015 0.000 0.795 64 K HN 0.420 nan 8.250 nan 0.000 0.495 65 N N 1.593 120.314 118.700 0.035 0.000 2.333 65 N HA -0.085 4.655 4.740 0.000 0.000 0.178 65 N C 0.194 175.733 175.510 0.050 0.000 1.018 65 N CA 0.106 53.185 53.050 0.048 0.000 0.882 65 N CB -0.128 38.407 38.487 0.079 0.000 0.984 65 N HN 0.192 nan 8.380 nan 0.000 0.434 66 N N -0.308 118.422 118.700 0.051 0.000 2.142 66 N HA -0.073 4.667 4.740 0.000 0.000 0.282 66 N C 0.554 176.096 175.510 0.054 0.000 1.342 66 N CA 0.947 54.027 53.050 0.050 0.000 0.831 66 N CB -0.060 38.450 38.487 0.038 0.000 1.083 66 N HN 0.492 nan 8.380 nan 0.000 0.492 67 G N 1.910 110.746 108.800 0.060 0.000 2.218 67 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 67 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 67 G C 0.948 175.918 174.900 0.116 0.000 0.994 67 G CA 0.316 45.477 45.100 0.102 0.000 0.637 67 G HN 0.588 nan 8.290 nan 0.000 0.505 68 T N 1.349 115.907 114.554 0.007 0.000 2.708 68 T HA 0.122 4.472 4.350 0.000 0.000 0.266 68 T C 2.798 177.364 174.700 -0.223 0.000 1.037 68 T CA 2.623 64.661 62.100 -0.104 0.000 1.146 68 T CB -0.502 68.253 68.868 -0.188 0.000 0.865 68 T HN 1.191 nan 8.240 nan 0.000 0.435 69 A N 1.474 124.049 122.820 -0.407 0.000 1.873 69 A HA -0.256 4.064 4.320 0.000 0.000 0.218 69 A C 2.130 179.719 177.584 0.007 0.000 1.193 69 A CA 2.177 53.992 52.037 -0.369 0.000 0.629 69 A CB -1.190 17.704 19.000 -0.176 0.000 0.826 69 A HN 0.755 nan 8.150 nan 0.000 0.447 70 H N -2.326 116.745 119.070 0.002 0.000 2.290 70 H HA -0.194 4.362 4.556 0.000 0.000 0.298 70 H C 2.023 177.429 175.328 0.130 0.000 1.087 70 H CA 2.055 58.145 56.048 0.071 0.000 1.291 70 H CB -0.320 29.458 29.762 0.026 0.000 1.369 70 H HN 0.423 nan 8.280 nan 0.000 0.492 71 F N 1.380 121.206 119.950 -0.206 0.000 2.091 71 F HA -0.248 4.279 4.527 0.000 0.000 0.299 71 F C 2.759 178.497 175.800 -0.104 0.000 1.103 71 F CA 1.365 59.210 58.000 -0.259 0.000 1.228 71 F CB -0.758 38.149 39.000 -0.155 0.000 0.984 71 F HN 0.125 nan 8.300 nan 0.000 0.477 72 L N -0.248 121.096 121.223 0.203 0.000 2.081 72 L HA -0.313 4.027 4.340 0.000 0.000 0.212 72 L C 2.618 179.641 176.870 0.255 0.000 1.080 72 L CA 1.907 56.856 54.840 0.182 0.000 0.754 72 L CB -0.673 41.451 42.059 0.109 0.000 0.893 72 L HN 0.315 nan 8.230 nan 0.000 0.433 73 Q N -0.772 119.176 119.800 0.247 0.000 2.084 73 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 73 Q C 2.117 178.321 176.000 0.340 0.000 0.978 73 Q CA 1.648 57.628 55.803 0.295 0.000 0.844 73 Q CB -0.123 28.715 28.738 0.166 0.000 0.898 73 Q HN 0.623 nan 8.270 nan 0.000 0.426 74 H N -0.490 118.609 119.070 0.048 0.000 2.353 74 H HA -0.122 4.434 4.556 0.000 0.000 0.300 74 H C 2.070 177.515 175.328 0.194 0.000 1.090 74 H CA 1.169 57.254 56.048 0.062 0.000 1.327 74 H CB 0.326 29.982 29.762 -0.175 0.000 1.383 74 H HN 0.241 nan 8.280 nan 0.000 0.508 75 L N 0.712 122.118 121.223 0.305 0.000 2.141 75 L HA -0.033 4.307 4.340 0.000 0.000 0.209 75 L C 2.672 179.637 176.870 0.158 0.000 1.094 75 L CA 1.156 56.133 54.840 0.227 0.000 0.763 75 L CB -1.065 41.117 42.059 0.207 0.000 0.908 75 L HN 0.175 nan 8.230 nan 0.000 0.437 76 A N -1.753 121.148 122.820 0.135 0.000 2.234 76 A HA -0.159 4.161 4.320 0.000 0.000 0.216 76 A C 1.733 179.163 177.584 -0.257 0.000 1.167 76 A CA 1.212 53.201 52.037 -0.080 0.000 0.698 76 A CB -0.827 18.093 19.000 -0.133 0.000 0.779 76 A HN 0.394 nan 8.150 nan 0.000 0.475 77 F N -1.167 118.819 119.950 0.059 0.000 2.678 77 F HA 0.199 4.726 4.527 0.000 0.000 0.305 77 F C 1.538 177.344 175.800 0.010 0.000 1.090 77 F CA 0.137 58.150 58.000 0.022 0.000 1.272 77 F CB 0.644 39.645 39.000 0.002 0.000 1.060 77 F HN -0.060 nan 8.300 nan 0.000 0.576 78 K N 0.629 121.121 120.400 0.154 0.000 2.404 78 K HA 0.412 4.732 4.320 0.000 0.000 0.194 78 K C 0.661 177.292 176.600 0.052 0.000 1.023 78 K CA 0.493 56.841 56.287 0.102 0.000 1.094 78 K CB 0.091 32.653 32.500 0.102 0.000 0.841 78 K HN 0.243 nan 8.250 nan 0.000 0.523 79 G N 1.021 109.835 108.800 0.024 0.000 2.435 79 G HA2 -0.042 3.918 3.960 0.000 0.000 0.603 79 G HA3 -0.042 3.918 3.960 0.000 0.000 0.603 79 G C -0.541 174.344 174.900 -0.024 0.000 1.496 79 G CA -0.526 44.573 45.100 -0.001 0.000 0.896 79 G HN 0.065 nan 8.290 nan 0.000 0.657 80 T N -1.403 113.127 114.554 -0.039 0.000 2.910 80 T HA 0.622 4.972 4.350 0.000 0.000 0.287 80 T C 1.026 175.700 174.700 -0.042 0.000 1.050 80 T CA -0.346 61.723 62.100 -0.052 0.000 1.011 80 T CB 1.900 70.721 68.868 -0.079 0.000 1.195 80 T HN 0.593 nan 8.240 nan 0.000 0.540 81 Q N 0.306 120.078 119.800 -0.045 0.000 2.515 81 Q HA 0.109 4.449 4.340 0.000 0.000 0.214 81 Q C 0.806 176.781 176.000 -0.042 0.000 0.971 81 Q CA 0.492 56.272 55.803 -0.040 0.000 0.952 81 Q CB -0.153 28.559 28.738 -0.042 0.000 0.999 81 Q HN 0.494 nan 8.270 nan 0.000 0.524 82 N N -0.023 118.649 118.700 -0.048 0.000 2.218 82 N HA 0.131 4.871 4.740 0.000 0.000 0.224 82 N C -0.363 175.122 175.510 -0.042 0.000 1.248 82 N CA 0.214 53.236 53.050 -0.046 0.000 0.875 82 N CB 1.061 39.514 38.487 -0.056 0.000 1.165 82 N HN 0.048 nan 8.380 nan 0.000 0.485 83 R N 1.300 121.774 120.500 -0.044 0.000 2.538 83 R HA 0.399 4.739 4.340 0.000 0.000 0.292 83 R C -2.710 173.573 176.300 -0.027 0.000 1.008 83 R CA -1.350 54.728 56.100 -0.038 0.000 0.896 83 R CB 2.824 33.095 30.300 -0.048 0.000 1.187 83 R HN -0.023 nan 8.270 nan 0.000 0.440 84 P HA -0.019 nan 4.420 nan 0.000 0.274 84 P C -0.074 177.226 177.300 0.001 0.000 1.256 84 P CA -0.294 62.802 63.100 -0.006 0.000 0.795 84 P CB 1.036 32.733 31.700 -0.005 0.000 1.038 85 Q N 0.439 120.247 119.800 0.015 0.000 1.967 85 Q HA -0.270 4.070 4.340 0.000 0.000 0.210 85 Q C 2.114 178.128 176.000 0.025 0.000 1.005 85 Q CA 1.909 57.731 55.803 0.032 0.000 0.862 85 Q CB -0.468 28.296 28.738 0.043 0.000 0.939 85 Q HN 0.435 nan 8.270 nan 0.000 0.417 86 Q N -0.730 119.078 119.800 0.015 0.000 2.376 86 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 86 Q C 1.663 177.663 176.000 -0.000 0.000 0.986 86 Q CA 1.304 57.111 55.803 0.007 0.000 0.886 86 Q CB -0.199 28.540 28.738 0.002 0.000 0.927 86 Q HN 0.579 nan 8.270 nan 0.000 0.457 87 G N 0.358 109.156 108.800 -0.003 0.000 2.430 87 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 87 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 87 G C 1.382 176.273 174.900 -0.015 0.000 1.146 87 G CA 0.250 45.343 45.100 -0.012 0.000 0.793 87 G HN 0.306 nan 8.290 nan 0.000 0.537 88 I N 0.585 121.151 120.570 -0.007 0.000 2.193 88 I HA -0.092 4.078 4.170 0.000 0.000 0.240 88 I C 2.714 178.832 176.117 0.002 0.000 1.084 88 I CA 1.109 62.405 61.300 -0.007 0.000 1.365 88 I CB -0.342 37.665 38.000 0.012 0.000 1.064 88 I HN 0.204 nan 8.210 nan 0.000 0.410 89 E N 0.997 121.206 120.200 0.016 0.000 2.033 89 E HA -0.266 4.084 4.350 0.000 0.000 0.199 89 E C 2.278 178.868 176.600 -0.018 0.000 1.011 89 E CA 1.298 57.701 56.400 0.004 0.000 0.815 89 E CB -0.334 29.369 29.700 0.004 0.000 0.755 89 E HN 0.344 nan 8.360 nan 0.000 0.451 90 L N 1.416 122.628 121.223 -0.017 0.000 2.129 90 L HA -0.234 4.106 4.340 0.000 0.000 0.212 90 L C 2.219 179.070 176.870 -0.031 0.000 1.087 90 L CA 1.833 56.659 54.840 -0.024 0.000 0.757 90 L CB -0.482 41.566 42.059 -0.018 0.000 0.896 90 L HN 0.245 nan 8.230 nan 0.000 0.434 91 E N -0.482 119.699 120.200 -0.032 0.000 2.046 91 E HA -0.205 4.145 4.350 0.000 0.000 0.190 91 E C 2.267 178.837 176.600 -0.051 0.000 0.982 91 E CA 0.839 57.216 56.400 -0.040 0.000 0.800 91 E CB 0.176 29.850 29.700 -0.043 0.000 0.756 91 E HN 0.378 nan 8.360 nan 0.000 0.449 92 I N 1.799 122.337 120.570 -0.054 0.000 2.179 92 I HA -0.243 3.927 4.170 0.000 0.000 0.242 92 I C 2.208 178.264 176.117 -0.102 0.000 1.088 92 I CA 1.403 62.659 61.300 -0.075 0.000 1.357 92 I CB -1.208 36.753 38.000 -0.065 0.000 1.051 92 I HN 0.209 nan 8.210 nan 0.000 0.409 93 E N 0.764 120.910 120.200 -0.090 0.000 2.118 93 E HA -0.210 4.140 4.350 0.000 0.000 0.195 93 E C 1.778 178.333 176.600 -0.076 0.000 0.992 93 E CA 0.917 57.260 56.400 -0.096 0.000 0.804 93 E CB -0.326 29.335 29.700 -0.066 0.000 0.741 93 E HN 0.540 nan 8.360 nan 0.000 0.458 94 N N 1.064 119.730 118.700 -0.057 0.000 2.309 94 N HA -0.089 4.651 4.740 0.000 0.000 0.182 94 N C 2.002 177.485 175.510 -0.044 0.000 1.018 94 N CA 0.856 53.880 53.050 -0.044 0.000 0.876 94 N CB 0.005 38.471 38.487 -0.034 0.000 0.972 94 N HN 0.400 nan 8.380 nan 0.000 0.434 95 I N -4.218 116.319 120.570 -0.055 0.000 3.956 95 I HA 0.391 4.561 4.170 0.000 0.000 0.333 95 I C 0.783 176.866 176.117 -0.057 0.000 1.302 95 I CA -0.019 61.253 61.300 -0.047 0.000 1.122 95 I CB 0.001 37.974 38.000 -0.045 0.000 1.013 95 I HN -0.087 nan 8.210 nan 0.000 0.405 96 G N 1.792 110.539 108.800 -0.090 0.000 2.225 96 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 96 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 96 G C 0.029 174.823 174.900 -0.178 0.000 1.060 96 G CA 0.392 45.419 45.100 -0.122 0.000 0.833 96 G HN 0.482 nan 8.290 nan 0.000 0.498 97 S N -0.523 115.048 115.700 -0.214 0.000 2.745 97 S HA 0.857 5.327 4.470 0.000 0.000 0.292 97 S C -0.135 174.211 174.600 -0.424 0.000 1.127 97 S CA -0.701 57.389 58.200 -0.183 0.000 1.007 97 S CB 1.102 64.255 63.200 -0.078 0.000 1.165 97 S HN 0.435 nan 8.310 nan 0.000 0.544 98 H N 0.028 119.092 119.070 -0.009 0.000 2.865 98 H HA 0.505 5.061 4.556 0.000 0.000 0.362 98 H C -1.528 173.762 175.328 -0.063 0.000 1.114 98 H CA -0.572 55.459 56.048 -0.029 0.000 1.208 98 H CB 1.688 31.441 29.762 -0.016 0.000 1.727 98 H HN 0.208 nan 8.280 nan 0.000 0.534 99 L N 3.039 124.284 121.223 0.037 0.000 2.362 99 L HA 0.442 4.782 4.340 0.000 0.000 0.275 99 L C -0.535 176.287 176.870 -0.081 0.000 0.998 99 L CA -0.269 54.569 54.840 -0.004 0.000 0.820 99 L CB 1.242 43.376 42.059 0.125 0.000 1.270 99 L HN 0.630 nan 8.230 nan 0.000 0.415 100 N N 2.195 120.719 118.700 -0.293 0.000 2.934 100 N HA 0.911 5.651 4.740 0.000 0.000 0.253 100 N C -1.767 173.608 175.510 -0.225 0.000 1.466 100 N CA -0.294 52.562 53.050 -0.323 0.000 0.858 100 N CB 2.462 40.633 38.487 -0.527 0.000 1.459 100 N HN 0.710 nan 8.380 nan 0.000 0.532 101 A N 0.055 122.861 122.820 -0.023 0.000 2.566 101 A HA 0.688 5.008 4.320 0.000 0.000 0.290 101 A C -2.295 175.311 177.584 0.038 0.000 1.071 101 A CA -0.575 51.396 52.037 -0.110 0.000 0.658 101 A CB 1.110 19.855 19.000 -0.425 0.000 1.285 101 A HN 0.733 nan 8.150 nan 0.000 0.427 102 Y N -2.515 117.694 120.300 -0.153 0.000 2.662 102 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 102 Y C -0.790 175.069 175.900 -0.069 0.000 1.185 102 Y CA -0.731 57.330 58.100 -0.065 0.000 1.074 102 Y CB 0.825 39.281 38.460 -0.007 0.000 1.330 102 Y HN 0.647 nan 8.280 nan 0.000 0.458 103 T N 2.597 117.279 114.554 0.213 0.000 2.824 103 T HA 0.683 5.033 4.350 0.000 0.000 0.282 103 T C -0.517 174.315 174.700 0.220 0.000 0.993 103 T CA -0.522 61.678 62.100 0.166 0.000 0.967 103 T CB 1.326 70.294 68.868 0.167 0.000 0.960 103 T HN 0.929 nan 8.240 nan 0.000 0.441 104 S N 2.470 118.304 115.700 0.224 0.000 2.806 104 S HA 0.527 4.997 4.470 0.000 0.000 0.315 104 S C 0.934 175.634 174.600 0.166 0.000 1.127 104 S CA -1.161 57.161 58.200 0.203 0.000 0.918 104 S CB 1.551 64.915 63.200 0.274 0.000 1.240 104 S HN 0.596 nan 8.310 nan 0.000 0.552 105 R N 0.259 120.854 120.500 0.158 0.000 2.189 105 R HA 0.075 4.415 4.340 0.000 0.000 0.223 105 R C 1.445 177.820 176.300 0.124 0.000 1.092 105 R CA 1.273 57.429 56.100 0.094 0.000 0.989 105 R CB -0.131 30.171 30.300 0.004 0.000 0.876 105 R HN 0.715 nan 8.270 nan 0.000 0.457 106 E N -0.652 119.678 120.200 0.216 0.000 2.372 106 E HA 0.073 4.423 4.350 0.000 0.000 0.201 106 E C -0.316 176.406 176.600 0.203 0.000 0.938 106 E CA 0.187 56.719 56.400 0.221 0.000 0.944 106 E CB 0.542 30.439 29.700 0.330 0.000 0.937 106 E HN 0.276 nan 8.360 nan 0.000 0.495 107 N N -0.802 118.024 118.700 0.209 0.000 2.571 107 N HA 0.330 5.070 4.740 0.000 0.000 0.273 107 N C -1.387 174.197 175.510 0.123 0.000 1.340 107 N CA -0.560 52.592 53.050 0.170 0.000 0.789 107 N CB 2.171 40.762 38.487 0.174 0.000 1.514 107 N HN -0.255 nan 8.380 nan 0.000 0.499 108 T N 0.480 115.074 114.554 0.066 0.000 2.848 108 T HA 0.658 5.008 4.350 0.000 0.000 0.285 108 T C -1.185 173.398 174.700 -0.194 0.000 0.995 108 T CA -0.494 61.604 62.100 -0.003 0.000 0.970 108 T CB 1.112 70.099 68.868 0.198 0.000 0.976 108 T HN 0.179 nan 8.240 nan 0.000 0.441 109 V N 3.768 123.362 119.914 -0.534 0.000 2.686 109 V HA 0.554 4.674 4.120 0.000 0.000 0.306 109 V C -1.642 174.055 176.094 -0.660 0.000 1.065 109 V CA -0.976 60.874 62.300 -0.750 0.000 0.894 109 V CB 1.733 32.717 31.823 -1.399 0.000 1.004 109 V HN 0.846 nan 8.190 nan 0.000 0.424 110 Y N 4.607 124.709 120.300 -0.330 0.000 2.406 110 Y HA 0.793 5.343 4.550 0.000 0.000 0.340 110 Y C -0.383 175.506 175.900 -0.019 0.000 0.975 110 Y CA -0.932 57.090 58.100 -0.129 0.000 1.056 110 Y CB 2.067 40.454 38.460 -0.122 0.000 1.210 110 Y HN 0.750 nan 8.280 nan 0.000 0.448 111 Y N 0.027 120.338 120.300 0.018 0.000 2.625 111 Y HA 0.980 5.530 4.550 0.000 0.000 0.338 111 Y C -1.479 174.476 175.900 0.092 0.000 1.123 111 Y CA -2.029 56.091 58.100 0.034 0.000 1.046 111 Y CB 1.102 39.561 38.460 -0.001 0.000 1.299 111 Y HN 0.699 nan 8.280 nan 0.000 0.464 112 A N 1.909 124.820 122.820 0.152 0.000 2.498 112 A HA 0.848 5.168 4.320 0.000 0.000 0.298 112 A C -1.559 176.131 177.584 0.177 0.000 1.075 112 A CA -1.271 50.813 52.037 0.078 0.000 0.714 112 A CB 1.821 20.851 19.000 0.050 0.000 1.299 112 A HN 0.712 nan 8.150 nan 0.000 0.407 113 K N 0.860 121.358 120.400 0.164 0.000 2.345 113 K HA 0.718 5.038 4.320 0.000 0.000 0.255 113 K C -0.871 175.813 176.600 0.140 0.000 0.934 113 K CA -0.316 56.080 56.287 0.182 0.000 0.801 113 K CB 2.059 34.691 32.500 0.219 0.000 1.137 113 K HN 0.954 nan 8.250 nan 0.000 0.424 114 S N 1.360 117.121 115.700 0.101 0.000 2.611 114 S HA 0.429 4.899 4.470 0.000 0.000 0.268 114 S C -0.685 173.945 174.600 0.050 0.000 1.156 114 S CA -1.127 57.109 58.200 0.061 0.000 0.817 114 S CB 0.409 63.623 63.200 0.023 0.000 1.122 114 S HN 0.392 nan 8.310 nan 0.000 0.466 115 L N 2.328 123.570 121.223 0.032 0.000 2.483 115 L HA 0.137 4.477 4.340 0.000 0.000 0.275 115 L C 2.454 179.341 176.870 0.028 0.000 1.220 115 L CA -0.295 54.563 54.840 0.030 0.000 0.833 115 L CB 0.208 42.279 42.059 0.019 0.000 1.102 115 L HN 0.992 nan 8.230 nan 0.000 0.490 116 Q N 1.032 120.854 119.800 0.036 0.000 2.197 116 Q HA -0.258 4.082 4.340 0.000 0.000 0.207 116 Q C 1.187 177.203 176.000 0.027 0.000 0.984 116 Q CA 2.042 57.871 55.803 0.043 0.000 0.869 116 Q CB -0.207 28.568 28.738 0.061 0.000 0.906 116 Q HN 0.744 nan 8.270 nan 0.000 0.426 117 E N 1.771 121.983 120.200 0.020 0.000 2.118 117 E HA -0.159 4.191 4.350 0.000 0.000 0.195 117 E C 1.127 177.715 176.600 -0.019 0.000 0.992 117 E CA 1.504 57.909 56.400 0.008 0.000 0.804 117 E CB -0.066 29.640 29.700 0.010 0.000 0.741 117 E HN 0.506 nan 8.360 nan 0.000 0.458 118 D N 0.174 120.561 120.400 -0.023 0.000 2.328 118 D HA -0.002 4.638 4.640 0.000 0.000 0.226 118 D C 1.327 177.584 176.300 -0.072 0.000 1.066 118 D CA 0.082 54.053 54.000 -0.049 0.000 0.861 118 D CB 0.177 40.955 40.800 -0.037 0.000 0.912 118 D HN 0.123 nan 8.370 nan 0.000 0.521 119 I N 2.261 122.793 120.570 -0.065 0.000 2.163 119 I HA -0.187 3.983 4.170 0.000 0.000 0.243 119 I C -0.348 175.666 176.117 -0.171 0.000 1.085 119 I CA 1.339 62.596 61.300 -0.071 0.000 1.347 119 I CB -2.402 35.583 38.000 -0.027 0.000 1.044 119 I HN 0.048 nan 8.210 nan 0.000 0.408 120 P HA -0.211 nan 4.420 nan 0.000 0.215 120 P C 1.626 178.720 177.300 -0.342 0.000 1.157 120 P CA 1.679 64.438 63.100 -0.567 0.000 0.868 120 P CB -0.079 31.034 31.700 -0.979 0.000 0.788 121 K N 0.825 121.081 120.400 -0.240 0.000 2.152 121 K HA -0.108 4.212 4.320 0.000 0.000 0.206 121 K C 2.049 178.518 176.600 -0.217 0.000 1.048 121 K CA 1.695 57.857 56.287 -0.208 0.000 0.933 121 K CB -1.196 31.227 32.500 -0.128 0.000 0.721 121 K HN 0.029 nan 8.250 nan 0.000 0.447 122 A N -0.162 122.560 122.820 -0.163 0.000 1.897 122 A HA -0.026 4.294 4.320 0.000 0.000 0.215 122 A C 2.276 179.799 177.584 -0.102 0.000 1.181 122 A CA 1.477 53.452 52.037 -0.103 0.000 0.620 122 A CB -0.561 18.418 19.000 -0.037 0.000 0.821 122 A HN 0.111 nan 8.150 nan 0.000 0.443 123 V N 0.893 120.743 119.914 -0.107 0.000 2.358 123 V HA -0.240 3.880 4.120 0.000 0.000 0.246 123 V C 2.409 178.357 176.094 -0.244 0.000 1.047 123 V CA 2.372 64.677 62.300 0.009 0.000 1.035 123 V CB -0.799 31.121 31.823 0.163 0.000 0.658 123 V HN 0.732 nan 8.190 nan 0.000 0.452 124 D N 0.679 120.650 120.400 -0.715 0.000 2.103 124 D HA -0.219 4.421 4.640 0.000 0.000 0.190 124 D C 1.948 177.941 176.300 -0.513 0.000 0.997 124 D CA 2.024 55.336 54.000 -1.147 0.000 0.833 124 D CB -0.323 39.734 40.800 -1.238 0.000 0.961 124 D HN 0.412 nan 8.370 nan 0.000 0.447 125 I N -0.052 120.313 120.570 -0.342 0.000 2.264 125 I HA -0.247 3.923 4.170 0.000 0.000 0.248 125 I C 2.556 178.551 176.117 -0.202 0.000 1.111 125 I CA 0.550 61.715 61.300 -0.226 0.000 1.382 125 I CB -0.188 37.717 38.000 -0.158 0.000 1.060 125 I HN 0.154 nan 8.210 nan 0.000 0.418 126 L N 0.243 121.377 121.223 -0.148 0.000 1.994 126 L HA -0.221 4.120 4.340 0.000 0.000 0.208 126 L C 2.892 179.667 176.870 -0.159 0.000 1.071 126 L CA 1.863 56.657 54.840 -0.077 0.000 0.745 126 L CB -0.655 41.475 42.059 0.118 0.000 0.892 126 L HN 0.378 nan 8.230 nan 0.000 0.431 127 S N -0.827 114.668 115.700 -0.341 0.000 2.359 127 S HA -0.277 4.193 4.470 0.000 0.000 0.224 127 S C 1.701 176.092 174.600 -0.347 0.000 1.035 127 S CA 1.587 59.350 58.200 -0.728 0.000 1.018 127 S CB -0.574 61.930 63.200 -1.161 0.000 0.876 127 S HN 0.409 nan 8.310 nan 0.000 0.448 128 D N 1.468 121.699 120.400 -0.283 0.000 2.104 128 D HA -0.047 4.593 4.640 0.000 0.000 0.194 128 D C 1.702 177.886 176.300 -0.194 0.000 0.994 128 D CA 1.436 55.315 54.000 -0.202 0.000 0.830 128 D CB -0.424 40.263 40.800 -0.187 0.000 0.959 128 D HN 0.547 nan 8.370 nan 0.000 0.452 129 I N -0.338 120.081 120.570 -0.252 0.000 2.546 129 I HA -0.138 4.032 4.170 0.000 0.000 0.255 129 I C 2.029 177.926 176.117 -0.367 0.000 1.163 129 I CA 0.243 61.353 61.300 -0.317 0.000 1.457 129 I CB 0.115 37.859 38.000 -0.426 0.000 1.092 129 I HN 0.113 nan 8.210 nan 0.000 0.434 130 L N 0.036 121.040 121.223 -0.366 0.000 2.162 130 L HA -0.061 4.279 4.340 0.000 0.000 0.205 130 L C 2.298 179.178 176.870 0.016 0.000 1.086 130 L CA 1.981 56.632 54.840 -0.315 0.000 0.778 130 L CB -0.345 41.519 42.059 -0.326 0.000 0.928 130 L HN 0.307 nan 8.230 nan 0.000 0.446 131 T N -5.351 109.211 114.554 0.013 0.000 2.971 131 T HA 0.156 4.506 4.350 0.000 0.000 0.252 131 T C 1.117 175.856 174.700 0.065 0.000 1.022 131 T CA -0.106 62.071 62.100 0.128 0.000 0.980 131 T CB -0.021 68.992 68.868 0.241 0.000 1.044 131 T HN 0.196 nan 8.240 nan 0.000 0.501 132 K N 2.683 123.075 120.400 -0.014 0.000 2.758 132 K HA 0.292 4.612 4.320 0.000 0.000 0.208 132 K C -0.277 176.295 176.600 -0.047 0.000 1.091 132 K CA -0.285 55.981 56.287 -0.035 0.000 1.059 132 K CB 0.926 33.383 32.500 -0.071 0.000 0.801 132 K HN 0.399 nan 8.250 nan 0.000 0.470 133 S N -0.241 115.434 115.700 -0.041 0.000 2.531 133 S HA 0.067 4.537 4.470 0.000 0.000 0.279 133 S C 1.612 176.199 174.600 -0.022 0.000 1.305 133 S CA -0.806 57.369 58.200 -0.042 0.000 1.058 133 S CB 1.587 64.764 63.200 -0.039 0.000 0.899 133 S HN -0.053 nan 8.310 nan 0.000 0.493 134 V N 3.463 123.366 119.914 -0.019 0.000 2.282 134 V HA -0.191 3.929 4.120 0.000 0.000 0.249 134 V C 1.392 177.484 176.094 -0.004 0.000 1.057 134 V CA 1.639 63.932 62.300 -0.011 0.000 1.032 134 V CB -1.362 30.457 31.823 -0.006 0.000 0.645 134 V HN 0.965 nan 8.190 nan 0.000 0.447 135 L N 0.409 121.636 121.223 0.007 0.000 3.548 135 L HA -0.197 4.143 4.340 0.000 0.000 0.443 135 L C 0.171 177.044 176.870 0.004 0.000 1.286 135 L CA 0.066 54.912 54.840 0.010 0.000 0.863 135 L CB -1.818 40.237 42.059 -0.008 0.000 1.734 135 L HN 0.496 nan 8.230 nan 0.000 0.873 136 D N 0.238 120.647 120.400 0.014 0.000 2.488 136 D HA 0.015 4.655 4.640 0.000 0.000 0.238 136 D C 1.310 177.617 176.300 0.011 0.000 1.138 136 D CA 0.610 54.616 54.000 0.011 0.000 0.873 136 D CB 0.563 41.373 40.800 0.017 0.000 1.183 136 D HN 0.295 nan 8.370 nan 0.000 0.458 137 N N 1.472 120.173 118.700 0.001 0.000 2.166 137 N HA -0.199 4.541 4.740 0.000 0.000 0.186 137 N C 1.533 177.049 175.510 0.011 0.000 1.019 137 N CA 0.672 53.720 53.050 -0.003 0.000 0.856 137 N CB 0.026 38.508 38.487 -0.009 0.000 0.993 137 N HN 0.332 nan 8.380 nan 0.000 0.426 138 S N 0.722 116.432 115.700 0.016 0.000 2.356 138 S HA -0.090 4.380 4.470 0.000 0.000 0.223 138 S C 2.051 176.675 174.600 0.040 0.000 1.032 138 S CA 1.172 59.386 58.200 0.024 0.000 1.005 138 S CB -0.251 62.961 63.200 0.019 0.000 0.867 138 S HN 0.385 nan 8.310 nan 0.000 0.449 139 A N 1.869 124.717 122.820 0.046 0.000 1.865 139 A HA -0.049 4.271 4.320 0.000 0.000 0.217 139 A C 2.131 179.780 177.584 0.109 0.000 1.191 139 A CA 1.739 53.819 52.037 0.071 0.000 0.623 139 A CB -1.047 17.997 19.000 0.072 0.000 0.826 139 A HN 0.635 nan 8.150 nan 0.000 0.444 140 I N -0.238 120.390 120.570 0.098 0.000 2.300 140 I HA -0.285 3.885 4.170 0.000 0.000 0.252 140 I C 2.384 178.594 176.117 0.156 0.000 1.119 140 I CA 1.505 62.878 61.300 0.122 0.000 1.384 140 I CB -0.393 37.592 38.000 -0.025 0.000 1.062 140 I HN 0.367 nan 8.210 nan 0.000 0.426 141 E N 0.566 120.821 120.200 0.092 0.000 2.076 141 E HA -0.095 4.255 4.350 0.000 0.000 0.190 141 E C 2.254 178.909 176.600 0.092 0.000 0.979 141 E CA 0.760 57.211 56.400 0.085 0.000 0.807 141 E CB -0.247 29.480 29.700 0.045 0.000 0.761 141 E HN 0.461 nan 8.360 nan 0.000 0.454 142 R N 0.719 121.264 120.500 0.076 0.000 2.120 142 R HA -0.134 4.206 4.340 0.000 0.000 0.234 142 R C 2.090 178.421 176.300 0.051 0.000 1.123 142 R CA 1.119 57.252 56.100 0.055 0.000 0.975 142 R CB -0.016 30.312 30.300 0.047 0.000 0.866 142 R HN 0.020 nan 8.270 nan 0.000 0.446 143 E N 0.549 120.796 120.200 0.078 0.000 2.216 143 E HA -0.082 4.268 4.350 0.000 0.000 0.192 143 E C 1.627 178.163 176.600 -0.108 0.000 0.988 143 E CA 0.862 57.258 56.400 -0.007 0.000 0.834 143 E CB 0.147 29.859 29.700 0.020 0.000 0.772 143 E HN 0.196 nan 8.360 nan 0.000 0.479 144 R N 0.564 121.106 120.500 0.069 0.000 2.117 144 R HA -0.175 4.165 4.340 0.000 0.000 0.243 144 R C 1.918 178.201 176.300 -0.028 0.000 1.143 144 R CA 1.522 57.666 56.100 0.074 0.000 0.968 144 R CB -0.422 29.976 30.300 0.164 0.000 0.863 144 R HN 0.252 nan 8.270 nan 0.000 0.444 145 D N 0.532 120.923 120.400 -0.016 0.000 2.123 145 D HA -0.082 4.558 4.640 0.000 0.000 0.200 145 D C 1.908 178.181 176.300 -0.044 0.000 0.976 145 D CA 0.891 54.879 54.000 -0.019 0.000 0.831 145 D CB 0.255 41.055 40.800 -0.001 0.000 0.974 145 D HN 0.010 nan 8.370 nan 0.000 0.469 146 V N 1.767 121.643 119.914 -0.064 0.000 2.343 146 V HA -0.231 3.889 4.120 0.000 0.000 0.247 146 V C 2.586 178.624 176.094 -0.094 0.000 1.051 146 V CA 0.946 63.213 62.300 -0.055 0.000 1.036 146 V CB -0.359 31.449 31.823 -0.025 0.000 0.654 146 V HN 0.269 nan 8.190 nan 0.000 0.451 147 I N -0.211 120.226 120.570 -0.223 0.000 2.361 147 I HA -0.168 4.002 4.170 0.000 0.000 0.251 147 I C 2.392 178.450 176.117 -0.097 0.000 1.133 147 I CA 1.483 62.640 61.300 -0.237 0.000 1.413 147 I CB -1.022 36.720 38.000 -0.430 0.000 1.073 147 I HN 0.243 nan 8.210 nan 0.000 0.424 148 I N 0.635 121.162 120.570 -0.071 0.000 2.202 148 I HA -0.223 3.948 4.170 0.000 0.000 0.242 148 I C 2.689 178.792 176.117 -0.022 0.000 1.091 148 I CA 1.138 62.420 61.300 -0.030 0.000 1.368 148 I CB -1.309 36.683 38.000 -0.014 0.000 1.058 148 I HN 0.162 nan 8.210 nan 0.000 0.410 149 R N 1.035 121.522 120.500 -0.022 0.000 2.094 149 R HA -0.225 4.115 4.340 0.000 0.000 0.239 149 R C 2.296 178.589 176.300 -0.012 0.000 1.137 149 R CA 1.891 57.983 56.100 -0.013 0.000 0.943 149 R CB -0.479 29.815 30.300 -0.010 0.000 0.850 149 R HN 0.397 nan 8.270 nan 0.000 0.433 150 E N -0.808 119.387 120.200 -0.009 0.000 2.070 150 E HA -0.246 4.104 4.350 0.000 0.000 0.197 150 E C 1.878 178.466 176.600 -0.020 0.000 1.004 150 E CA 1.707 58.107 56.400 0.000 0.000 0.805 150 E CB -0.212 29.511 29.700 0.038 0.000 0.744 150 E HN 0.283 nan 8.360 nan 0.000 0.451 151 S N -0.131 115.553 115.700 -0.026 0.000 2.382 151 S HA -0.198 4.272 4.470 0.000 0.000 0.228 151 S C 1.707 176.296 174.600 -0.018 0.000 1.027 151 S CA 1.542 59.725 58.200 -0.029 0.000 0.991 151 S CB -0.201 62.985 63.200 -0.023 0.000 0.823 151 S HN 0.292 nan 8.310 nan 0.000 0.469 152 E N 0.190 120.383 120.200 -0.012 0.000 2.110 152 E HA -0.119 4.231 4.350 0.000 0.000 0.193 152 E C 2.218 178.809 176.600 -0.014 0.000 0.988 152 E CA 1.176 57.572 56.400 -0.006 0.000 0.804 152 E CB -0.031 29.667 29.700 -0.003 0.000 0.745 152 E HN 0.469 nan 8.360 nan 0.000 0.458 153 E N 0.296 120.482 120.200 -0.023 0.000 2.072 153 E HA -0.111 4.239 4.350 0.000 0.000 0.190 153 E C 2.290 178.861 176.600 -0.049 0.000 0.982 153 E CA 0.565 56.944 56.400 -0.035 0.000 0.803 153 E CB -0.255 29.426 29.700 -0.033 0.000 0.755 153 E HN 0.121 nan 8.360 nan 0.000 0.453 154 V N 2.375 122.263 119.914 -0.043 0.000 2.490 154 V HA -0.216 3.904 4.120 0.000 0.000 0.250 154 V C 1.638 177.710 176.094 -0.036 0.000 1.061 154 V CA 1.743 64.015 62.300 -0.047 0.000 1.064 154 V CB -0.439 31.355 31.823 -0.047 0.000 0.670 154 V HN 0.149 nan 8.190 nan 0.000 0.461 155 D N 0.053 120.444 120.400 -0.015 0.000 2.309 155 D HA -0.123 4.517 4.640 0.000 0.000 0.212 155 D C 1.898 178.199 176.300 0.001 0.000 0.968 155 D CA 0.934 54.947 54.000 0.022 0.000 0.882 155 D CB -0.048 40.775 40.800 0.038 0.000 0.918 155 D HN 0.478 nan 8.370 nan 0.000 0.503 156 K N -0.350 119.997 120.400 -0.088 0.000 2.404 156 K HA 0.203 4.523 4.320 0.000 0.000 0.194 156 K C 0.520 176.839 176.600 -0.468 0.000 1.023 156 K CA 0.020 56.169 56.287 -0.229 0.000 1.094 156 K CB 0.484 32.891 32.500 -0.155 0.000 0.841 156 K HN 0.043 nan 8.250 nan 0.000 0.523 157 M N 1.412 120.835 119.600 -0.296 0.000 2.385 157 M HA 0.188 4.668 4.480 0.000 0.000 0.346 157 M C -0.364 175.834 176.300 -0.170 0.000 1.180 157 M CA -0.538 54.602 55.300 -0.267 0.000 1.154 157 M CB 0.487 33.012 32.600 -0.125 0.000 1.251 157 M HN -0.015 nan 8.290 nan 0.000 0.430 158 Y N 0.991 121.213 120.300 -0.130 0.000 2.193 158 Y HA -0.299 4.251 4.550 0.000 0.000 0.285 158 Y C 2.233 178.044 175.900 -0.148 0.000 1.166 158 Y CA 1.694 59.635 58.100 -0.264 0.000 1.181 158 Y CB -0.904 37.078 38.460 -0.798 0.000 0.976 158 Y HN 0.646 nan 8.280 nan 0.000 0.520 159 D N -0.139 120.315 120.400 0.090 0.000 2.117 159 D HA -0.160 4.480 4.640 0.000 0.000 0.198 159 D C 1.556 177.948 176.300 0.153 0.000 0.982 159 D CA 1.359 55.403 54.000 0.072 0.000 0.828 159 D CB -0.542 40.242 40.800 -0.026 0.000 0.967 159 D HN 0.288 nan 8.370 nan 0.000 0.464 160 E N 0.612 120.866 120.200 0.091 0.000 2.077 160 E HA -0.089 4.261 4.350 0.000 0.000 0.193 160 E C 2.557 179.233 176.600 0.127 0.000 0.989 160 E CA 0.561 57.017 56.400 0.093 0.000 0.800 160 E CB -0.280 29.424 29.700 0.008 0.000 0.746 160 E HN 0.273 nan 8.360 nan 0.000 0.452 161 V N 1.185 121.170 119.914 0.119 0.000 2.261 161 V HA -0.217 3.903 4.120 0.000 0.000 0.246 161 V C 2.637 178.864 176.094 0.221 0.000 1.047 161 V CA 1.393 63.795 62.300 0.169 0.000 1.015 161 V CB -0.664 31.276 31.823 0.196 0.000 0.642 161 V HN 0.051 nan 8.190 nan 0.000 0.446 162 V N -0.644 119.341 119.914 0.118 0.000 2.332 162 V HA -0.275 3.845 4.120 0.000 0.000 0.248 162 V C 2.214 178.266 176.094 -0.069 0.000 1.055 162 V CA 2.266 64.564 62.300 -0.002 0.000 1.038 162 V CB -0.779 30.981 31.823 -0.105 0.000 0.651 162 V HN 0.457 nan 8.190 nan 0.000 0.450 163 F N 0.060 120.037 119.950 0.045 0.000 2.325 163 F HA -0.086 4.441 4.527 0.000 0.000 0.299 163 F C 2.266 178.170 175.800 0.174 0.000 1.090 163 F CA 1.332 59.366 58.000 0.058 0.000 1.392 163 F CB -0.428 38.544 39.000 -0.047 0.000 1.053 163 F HN 0.198 nan 8.300 nan 0.000 0.521 164 D N -1.020 119.525 120.400 0.243 0.000 2.117 164 D HA -0.148 4.492 4.640 0.000 0.000 0.198 164 D C 2.019 178.376 176.300 0.094 0.000 0.982 164 D CA 1.391 55.461 54.000 0.117 0.000 0.828 164 D CB -0.386 40.401 40.800 -0.022 0.000 0.967 164 D HN 0.341 nan 8.370 nan 0.000 0.464 165 H N -0.019 119.102 119.070 0.085 0.000 2.353 165 H HA -0.058 4.499 4.556 0.000 0.000 0.300 165 H C 1.944 177.288 175.328 0.028 0.000 1.090 165 H CA 0.740 56.812 56.048 0.040 0.000 1.327 165 H CB -0.050 29.711 29.762 -0.002 0.000 1.383 165 H HN 0.009 nan 8.280 nan 0.000 0.508 166 L N -0.002 121.309 121.223 0.146 0.000 2.046 166 L HA -0.199 4.141 4.340 0.000 0.000 0.208 166 L C 1.797 178.674 176.870 0.011 0.000 1.077 166 L CA 1.841 56.700 54.840 0.032 0.000 0.747 166 L CB -0.444 41.610 42.059 -0.008 0.000 0.896 166 L HN 0.275 nan 8.230 nan 0.000 0.432 167 H N -0.827 118.301 119.070 0.097 0.000 2.387 167 H HA -0.143 4.413 4.556 0.000 0.000 0.299 167 H C 2.222 177.612 175.328 0.104 0.000 1.090 167 H CA 1.775 57.915 56.048 0.152 0.000 1.332 167 H CB 0.135 30.014 29.762 0.196 0.000 1.386 167 H HN 0.486 nan 8.280 nan 0.000 0.516 168 E N 0.352 120.653 120.200 0.168 0.000 2.051 168 E HA -0.144 4.206 4.350 0.000 0.000 0.192 168 E C 2.063 178.686 176.600 0.038 0.000 0.991 168 E CA 1.540 57.994 56.400 0.090 0.000 0.799 168 E CB -0.007 29.716 29.700 0.039 0.000 0.748 168 E HN 0.661 nan 8.360 nan 0.000 0.449 169 I N -2.101 118.465 120.570 -0.006 0.000 2.716 169 I HA -0.041 4.129 4.170 0.000 0.000 0.259 169 I C 1.951 177.957 176.117 -0.186 0.000 1.172 169 I CA 0.915 62.174 61.300 -0.068 0.000 1.478 169 I CB -0.228 37.729 38.000 -0.071 0.000 1.104 169 I HN -0.093 nan 8.210 nan 0.000 0.439 170 T N 0.450 114.824 114.554 -0.300 0.000 2.812 170 T HA -0.057 4.293 4.350 0.000 0.000 0.264 170 T C 0.462 174.791 174.700 -0.618 0.000 1.042 170 T CA 1.423 63.133 62.100 -0.651 0.000 1.140 170 T CB -0.302 68.042 68.868 -0.873 0.000 0.870 170 T HN 0.342 nan 8.240 nan 0.000 0.445 171 Y N 1.709 121.929 120.300 -0.134 0.000 2.813 171 Y HA 0.500 5.050 4.550 0.000 0.000 0.378 171 Y C 0.319 176.196 175.900 -0.037 0.000 1.023 171 Y CA -1.715 56.346 58.100 -0.065 0.000 1.567 171 Y CB -0.277 38.172 38.460 -0.019 0.000 1.492 171 Y HN -0.136 nan 8.280 nan 0.000 0.533 172 K N 1.957 122.380 120.400 0.039 0.000 2.504 172 K HA -0.097 4.223 4.320 0.000 0.000 0.278 172 K C 0.312 176.946 176.600 0.055 0.000 1.025 172 K CA 0.817 57.123 56.287 0.032 0.000 1.093 172 K CB -0.139 32.359 32.500 -0.004 0.000 0.873 172 K HN 0.459 nan 8.250 nan 0.000 0.483 173 D N 2.692 123.122 120.400 0.050 0.000 2.737 173 D HA -0.234 4.406 4.640 0.000 0.000 0.233 173 D C -0.616 175.714 176.300 0.049 0.000 1.155 173 D CA 1.046 55.072 54.000 0.044 0.000 0.667 173 D CB -0.706 40.115 40.800 0.034 0.000 1.060 173 D HN 0.657 nan 8.370 nan 0.000 0.427 174 Q N -1.520 118.318 119.800 0.063 0.000 2.416 174 Q HA 0.351 4.691 4.340 0.000 0.000 0.279 174 Q C -1.849 174.161 176.000 0.016 0.000 1.101 174 Q CA -1.853 53.977 55.803 0.044 0.000 0.830 174 Q CB 1.951 30.729 28.738 0.067 0.000 1.402 174 Q HN -0.198 nan 8.270 nan 0.000 0.445 175 P HA -0.191 nan 4.420 nan 0.000 0.215 175 P C 1.058 178.316 177.300 -0.069 0.000 1.157 175 P CA 0.968 64.051 63.100 -0.028 0.000 0.874 175 P CB 0.221 31.901 31.700 -0.032 0.000 0.790 176 L N -0.723 120.394 121.223 -0.176 0.000 2.353 176 L HA -0.010 4.330 4.340 0.000 0.000 0.220 176 L C 2.102 178.937 176.870 -0.057 0.000 1.133 176 L CA 1.692 56.349 54.840 -0.304 0.000 0.798 176 L CB -1.640 39.947 42.059 -0.786 0.000 0.922 176 L HN -0.013 nan 8.230 nan 0.000 0.445 177 G N -1.372 107.468 108.800 0.067 0.000 2.813 177 G HA2 -0.047 3.913 3.960 0.000 0.000 0.209 177 G HA3 -0.047 3.913 3.960 0.000 0.000 0.209 177 G C 0.921 175.888 174.900 0.111 0.000 1.150 177 G CA -0.269 44.950 45.100 0.199 0.000 0.785 177 G HN 0.256 nan 8.290 nan 0.000 0.535 178 R N 0.466 120.992 120.500 0.043 0.000 2.500 178 R HA 0.447 4.787 4.340 0.000 0.000 0.277 178 R C 0.693 176.983 176.300 -0.016 0.000 1.026 178 R CA -0.216 55.894 56.100 0.015 0.000 1.058 178 R CB 0.764 31.073 30.300 0.014 0.000 1.078 178 R HN 0.199 nan 8.270 nan 0.000 0.509 179 T N -1.919 112.618 114.554 -0.030 0.000 2.754 179 T HA 0.221 4.571 4.350 0.000 0.000 0.286 179 T C 1.391 176.064 174.700 -0.045 0.000 0.997 179 T CA -0.512 61.554 62.100 -0.057 0.000 0.982 179 T CB 0.542 69.371 68.868 -0.065 0.000 1.027 179 T HN 0.492 nan 8.240 nan 0.000 0.529 180 I N -0.103 120.427 120.570 -0.067 0.000 2.867 180 I HA 0.059 4.229 4.170 0.000 0.000 0.265 180 I C 1.969 178.044 176.117 -0.070 0.000 1.162 180 I CA 0.279 61.547 61.300 -0.053 0.000 1.471 180 I CB -0.162 37.793 38.000 -0.074 0.000 1.123 180 I HN 0.427 nan 8.210 nan 0.000 0.440 181 L N 0.586 121.734 121.223 -0.125 0.000 2.131 181 L HA 0.216 4.556 4.340 0.000 0.000 0.206 181 L C 1.171 178.048 176.870 0.011 0.000 1.087 181 L CA 1.203 55.980 54.840 -0.106 0.000 0.767 181 L CB -1.017 40.959 42.059 -0.139 0.000 0.917 181 L HN 0.363 nan 8.230 nan 0.000 0.441 182 G N -1.357 107.441 108.800 -0.004 0.000 2.756 182 G HA2 -0.143 3.817 3.960 0.000 0.000 0.678 182 G HA3 -0.143 3.817 3.960 0.000 0.000 0.678 182 G C -2.662 172.245 174.900 0.012 0.000 1.349 182 G CA -0.679 44.431 45.100 0.018 0.000 0.847 182 G HN 0.084 nan 8.290 nan 0.000 0.548 183 P HA 0.416 nan 4.420 nan 0.000 0.274 183 P C 1.444 178.760 177.300 0.026 0.000 1.231 183 P CA -0.827 62.282 63.100 0.014 0.000 0.790 183 P CB 0.514 32.223 31.700 0.015 0.000 0.951 184 I N 1.101 121.684 120.570 0.022 0.000 2.264 184 I HA -0.237 3.933 4.170 0.000 0.000 0.248 184 I C 2.129 178.267 176.117 0.035 0.000 1.111 184 I CA 1.727 63.044 61.300 0.028 0.000 1.382 184 I CB -1.029 36.984 38.000 0.022 0.000 1.060 184 I HN 0.597 nan 8.210 nan 0.000 0.418 185 K N 1.388 121.806 120.400 0.029 0.000 2.015 185 K HA -0.264 4.056 4.320 0.000 0.000 0.216 185 K C 1.819 178.439 176.600 0.034 0.000 1.052 185 K CA 2.403 58.706 56.287 0.028 0.000 0.937 185 K CB -0.092 32.422 32.500 0.023 0.000 0.719 185 K HN 0.228 nan 8.250 nan 0.000 0.446 186 N N 0.675 119.397 118.700 0.038 0.000 2.244 186 N HA -0.066 4.674 4.740 0.000 0.000 0.183 186 N C 1.719 177.273 175.510 0.074 0.000 1.016 186 N CA 1.146 54.222 53.050 0.043 0.000 0.866 186 N CB -0.105 38.408 38.487 0.043 0.000 0.980 186 N HN 0.271 nan 8.380 nan 0.000 0.430 187 I N 0.485 121.116 120.570 0.103 0.000 2.454 187 I HA -0.233 3.937 4.170 0.000 0.000 0.254 187 I C 1.525 177.751 176.117 0.181 0.000 1.156 187 I CA 1.175 62.584 61.300 0.182 0.000 1.433 187 I CB -0.053 38.014 38.000 0.112 0.000 1.082 187 I HN 0.137 nan 8.210 nan 0.000 0.432 188 K N -0.052 120.405 120.400 0.094 0.000 2.356 188 K HA 0.047 4.367 4.320 0.000 0.000 0.195 188 K C 1.729 178.349 176.600 0.034 0.000 1.037 188 K CA 0.938 57.266 56.287 0.068 0.000 1.014 188 K CB 0.245 32.772 32.500 0.045 0.000 0.815 188 K HN 0.288 nan 8.250 nan 0.000 0.507 189 S N -0.130 115.580 115.700 0.017 0.000 2.559 189 S HA 0.200 4.670 4.470 0.000 0.000 0.226 189 S C 0.578 175.145 174.600 -0.055 0.000 1.000 189 S CA -0.543 57.649 58.200 -0.014 0.000 0.948 189 S CB 0.182 63.379 63.200 -0.005 0.000 0.870 189 S HN -0.072 nan 8.310 nan 0.000 0.497 190 I N 4.616 125.129 120.570 -0.095 0.000 2.618 190 I HA 0.184 4.354 4.170 0.000 0.000 0.284 190 I C 0.963 176.935 176.117 -0.242 0.000 1.146 190 I CA 0.596 61.779 61.300 -0.194 0.000 1.425 190 I CB 0.106 37.899 38.000 -0.345 0.000 1.383 190 I HN 0.408 nan 8.210 nan 0.000 0.562 191 T N 3.185 117.628 114.554 -0.185 0.000 2.940 191 T HA 0.396 4.746 4.350 0.000 0.000 0.288 191 T C 1.061 175.662 174.700 -0.164 0.000 1.033 191 T CA -0.880 61.126 62.100 -0.156 0.000 1.033 191 T CB 1.980 70.794 68.868 -0.091 0.000 1.079 191 T HN 0.634 nan 8.240 nan 0.000 0.496 192 R N 0.262 120.682 120.500 -0.133 0.000 2.170 192 R HA -0.138 4.202 4.340 0.000 0.000 0.242 192 R C 1.829 178.079 176.300 -0.082 0.000 1.145 192 R CA 2.142 58.177 56.100 -0.108 0.000 0.984 192 R CB -1.010 29.247 30.300 -0.072 0.000 0.869 192 R HN 0.832 nan 8.270 nan 0.000 0.455 193 T N 0.874 115.387 114.554 -0.070 0.000 2.701 193 T HA -0.119 4.231 4.350 0.000 0.000 0.263 193 T C 1.130 175.801 174.700 -0.047 0.000 1.040 193 T CA 1.420 63.490 62.100 -0.049 0.000 1.147 193 T CB -0.360 68.484 68.868 -0.039 0.000 0.865 193 T HN 0.341 nan 8.240 nan 0.000 0.426 194 D N 1.433 121.797 120.400 -0.061 0.000 2.133 194 D HA -0.095 4.545 4.640 0.000 0.000 0.192 194 D C 2.189 178.470 176.300 -0.031 0.000 1.001 194 D CA 0.981 54.954 54.000 -0.045 0.000 0.844 194 D CB -0.414 40.340 40.800 -0.076 0.000 0.944 194 D HN 0.327 nan 8.370 nan 0.000 0.447 195 L N 0.702 121.877 121.223 -0.080 0.000 1.970 195 L HA -0.181 4.159 4.340 0.000 0.000 0.212 195 L C 2.501 179.355 176.870 -0.028 0.000 1.071 195 L CA 1.319 56.118 54.840 -0.069 0.000 0.751 195 L CB -0.500 41.494 42.059 -0.107 0.000 0.889 195 L HN -0.037 nan 8.230 nan 0.000 0.432 196 K N -0.236 120.139 120.400 -0.042 0.000 2.209 196 K HA -0.177 4.144 4.320 0.000 0.000 0.204 196 K C 1.711 178.287 176.600 -0.041 0.000 1.048 196 K CA 1.208 57.468 56.287 -0.044 0.000 0.940 196 K CB -0.205 32.273 32.500 -0.038 0.000 0.729 196 K HN 0.345 nan 8.250 nan 0.000 0.451 197 D N 0.195 120.584 120.400 -0.018 0.000 2.097 197 D HA -0.168 4.472 4.640 0.000 0.000 0.197 197 D C 1.788 178.079 176.300 -0.016 0.000 0.984 197 D CA 1.068 55.060 54.000 -0.014 0.000 0.826 197 D CB -0.179 40.622 40.800 0.001 0.000 0.973 197 D HN 0.168 nan 8.370 nan 0.000 0.460 198 Y N 1.680 121.915 120.300 -0.109 0.000 2.128 198 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 198 Y C 2.308 178.063 175.900 -0.241 0.000 1.154 198 Y CA 1.356 59.386 58.100 -0.118 0.000 1.149 198 Y CB -0.383 38.026 38.460 -0.086 0.000 0.976 198 Y HN -0.085 nan 8.280 nan 0.000 0.505 199 I N -0.767 119.706 120.570 -0.162 0.000 2.127 199 I HA -0.377 3.793 4.170 0.000 0.000 0.241 199 I C 2.238 178.132 176.117 -0.371 0.000 1.075 199 I CA 1.999 62.952 61.300 -0.579 0.000 1.334 199 I CB -0.796 36.958 38.000 -0.410 0.000 1.040 199 I HN 0.230 nan 8.210 nan 0.000 0.405 200 T N 0.451 114.898 114.554 -0.178 0.000 2.746 200 T HA -0.240 4.110 4.350 0.000 0.000 0.267 200 T C 1.928 176.576 174.700 -0.086 0.000 1.039 200 T CA 1.609 63.654 62.100 -0.091 0.000 1.142 200 T CB -0.198 68.636 68.868 -0.056 0.000 0.866 200 T HN 0.325 nan 8.240 nan 0.000 0.444 201 K N 0.791 121.114 120.400 -0.127 0.000 2.057 201 K HA -0.063 4.257 4.320 0.000 0.000 0.206 201 K C 1.879 178.403 176.600 -0.127 0.000 1.050 201 K CA 1.282 57.495 56.287 -0.123 0.000 0.935 201 K CB 0.024 32.435 32.500 -0.149 0.000 0.715 201 K HN 0.218 nan 8.250 nan 0.000 0.439 202 N N -0.611 117.970 118.700 -0.200 0.000 2.415 202 N HA -0.051 4.689 4.740 0.000 0.000 0.174 202 N C -0.216 175.416 175.510 0.203 0.000 1.048 202 N CA 0.360 53.362 53.050 -0.079 0.000 0.895 202 N CB 0.253 38.571 38.487 -0.281 0.000 1.036 202 N HN 0.112 nan 8.380 nan 0.000 0.449 203 Y N 2.593 122.863 120.300 -0.050 0.000 2.530 203 Y HA 0.193 4.743 4.550 0.000 0.000 0.340 203 Y C 0.297 176.192 175.900 -0.008 0.000 1.247 203 Y CA -0.403 57.697 58.100 0.000 0.000 1.727 203 Y CB -0.622 37.856 38.460 0.030 0.000 1.613 203 Y HN -0.325 nan 8.280 nan 0.000 0.464 204 K N 0.125 120.598 120.400 0.121 0.000 2.270 204 K HA 0.393 4.713 4.320 0.000 0.000 0.255 204 K C 1.208 177.823 176.600 0.025 0.000 0.936 204 K CA -0.364 55.957 56.287 0.056 0.000 0.809 204 K CB 2.084 34.606 32.500 0.036 0.000 1.131 204 K HN 0.560 nan 8.250 nan 0.000 0.427 205 G N 2.259 111.066 108.800 0.011 0.000 2.503 205 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 205 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 205 G C 0.827 175.720 174.900 -0.012 0.000 1.131 205 G CA 1.241 46.338 45.100 -0.006 0.000 0.756 205 G HN 0.783 nan 8.290 nan 0.000 0.572 206 D N -0.097 120.301 120.400 -0.002 0.000 2.371 206 D HA -0.039 4.601 4.640 0.000 0.000 0.221 206 D C 1.845 178.144 176.300 -0.002 0.000 0.986 206 D CA 0.297 54.295 54.000 -0.003 0.000 0.899 206 D CB -0.163 40.639 40.800 0.002 0.000 0.902 206 D HN 0.326 nan 8.370 nan 0.000 0.530 207 R N -0.249 120.252 120.500 0.001 0.000 2.577 207 R HA 0.319 4.659 4.340 0.000 0.000 0.344 207 R C 0.153 176.452 176.300 -0.002 0.000 1.037 207 R CA -0.154 55.950 56.100 0.008 0.000 1.102 207 R CB 0.442 30.756 30.300 0.024 0.000 1.313 207 R HN 0.290 nan 8.270 nan 0.000 0.561 208 M N -1.936 117.649 119.600 -0.025 0.000 2.550 208 M HA 0.580 5.060 4.480 0.000 0.000 0.292 208 M C -1.088 175.175 176.300 -0.061 0.000 1.221 208 M CA -1.233 54.041 55.300 -0.043 0.000 0.873 208 M CB 2.471 35.016 32.600 -0.093 0.000 1.727 208 M HN -0.345 nan 8.290 nan 0.000 0.459 209 V N 2.361 122.252 119.914 -0.038 0.000 2.588 209 V HA 0.543 4.663 4.120 0.000 0.000 0.304 209 V C -1.204 174.871 176.094 -0.032 0.000 1.042 209 V CA -0.667 61.597 62.300 -0.059 0.000 0.877 209 V CB 1.978 33.738 31.823 -0.106 0.000 0.996 209 V HN 0.803 nan 8.190 nan 0.000 0.425 210 L N 4.666 125.834 121.223 -0.092 0.000 2.277 210 L HA 0.859 5.199 4.340 0.000 0.000 0.284 210 L C 0.239 177.115 176.870 0.009 0.000 1.028 210 L CA 0.029 54.822 54.840 -0.078 0.000 0.835 210 L CB 0.729 42.672 42.059 -0.194 0.000 1.215 210 L HN 0.812 nan 8.230 nan 0.000 0.425 211 A N 3.490 126.363 122.820 0.088 0.000 2.324 211 A HA 0.929 5.249 4.320 0.000 0.000 0.330 211 A C -0.042 177.611 177.584 0.115 0.000 1.165 211 A CA 0.065 52.130 52.037 0.046 0.000 0.813 211 A CB 1.165 20.102 19.000 -0.106 0.000 1.197 211 A HN 0.843 nan 8.150 nan 0.000 0.484 212 G N -0.551 108.304 108.800 0.092 0.000 2.659 212 G HA2 0.829 4.789 3.960 0.000 0.000 0.296 212 G HA3 0.829 4.789 3.960 0.000 0.000 0.296 212 G C -0.912 174.043 174.900 0.091 0.000 1.369 212 G CA 0.073 45.239 45.100 0.110 0.000 0.937 212 G HN 1.811 nan 8.290 nan 0.000 0.485 213 A N -0.478 122.392 122.820 0.085 0.000 2.594 213 A HA 1.099 5.419 4.320 0.000 0.000 0.295 213 A C 0.303 177.913 177.584 0.043 0.000 1.071 213 A CA 0.362 52.433 52.037 0.056 0.000 0.685 213 A CB 1.374 20.391 19.000 0.030 0.000 1.285 213 A HN 2.727 nan 8.150 nan 0.000 0.405 214 G N -0.342 108.458 108.800 -0.001 0.000 2.384 214 G HA2 0.459 4.420 3.960 0.000 0.000 0.200 214 G HA3 0.459 4.420 3.960 0.000 0.000 0.200 214 G C 0.402 175.281 174.900 -0.035 0.000 1.205 214 G CA 0.081 45.156 45.100 -0.041 0.000 1.116 214 G HN 2.314 nan 8.290 nan 0.000 0.547 215 A N 0.030 122.861 122.820 0.018 0.000 2.981 215 A HA 0.585 4.905 4.320 0.000 0.000 0.280 215 A C 0.147 177.849 177.584 0.196 0.000 1.743 215 A CA 0.583 52.699 52.037 0.131 0.000 1.430 215 A CB -0.672 18.391 19.000 0.104 0.000 1.085 215 A HN 1.710 nan 8.150 nan 0.000 0.597 216 V N 2.051 122.133 119.914 0.279 0.000 2.588 216 V HA 0.271 4.391 4.120 0.000 0.000 0.304 216 V C -0.567 175.670 176.094 0.238 0.000 1.042 216 V CA -0.919 61.516 62.300 0.225 0.000 0.877 216 V CB 2.061 33.995 31.823 0.185 0.000 0.996 216 V HN 0.713 nan 8.190 nan 0.000 0.425 217 D N 2.078 122.579 120.400 0.168 0.000 2.347 217 D HA 0.164 4.804 4.640 0.000 0.000 0.235 217 D C 0.883 177.268 176.300 0.141 0.000 1.149 217 D CA -0.052 54.020 54.000 0.121 0.000 0.850 217 D CB 1.186 42.042 40.800 0.093 0.000 1.061 217 D HN 0.707 nan 8.370 nan 0.000 0.487 218 H N 3.541 122.646 119.070 0.057 0.000 2.319 218 H HA -0.162 4.394 4.556 0.000 0.000 0.299 218 H C 1.240 176.597 175.328 0.048 0.000 1.092 218 H CA 2.275 58.355 56.048 0.054 0.000 1.302 218 H CB 0.527 30.308 29.762 0.033 0.000 1.373 218 H HN 0.410 nan 8.280 nan 0.000 0.497 219 E N 0.467 120.650 120.200 -0.029 0.000 2.023 219 E HA -0.129 4.221 4.350 0.000 0.000 0.196 219 E C 2.239 178.785 176.600 -0.090 0.000 1.003 219 E CA 1.458 57.805 56.400 -0.089 0.000 0.809 219 E CB -0.040 29.650 29.700 -0.016 0.000 0.755 219 E HN 0.465 nan 8.360 nan 0.000 0.449 220 K N -0.144 120.249 120.400 -0.012 0.000 2.063 220 K HA -0.163 4.157 4.320 0.000 0.000 0.208 220 K C 2.112 178.787 176.600 0.125 0.000 1.048 220 K CA 1.113 57.414 56.287 0.024 0.000 0.928 220 K CB -0.281 32.319 32.500 0.166 0.000 0.713 220 K HN 0.083 nan 8.250 nan 0.000 0.442 221 L N 0.875 122.180 121.223 0.136 0.000 2.191 221 L HA -0.135 4.205 4.340 0.000 0.000 0.212 221 L C 1.885 178.798 176.870 0.071 0.000 1.103 221 L CA 1.255 56.201 54.840 0.177 0.000 0.769 221 L CB -0.014 42.108 42.059 0.105 0.000 0.908 221 L HN -0.097 nan 8.230 nan 0.000 0.438 222 V N -0.752 119.103 119.914 -0.098 0.000 2.379 222 V HA -0.256 3.864 4.120 0.000 0.000 0.245 222 V C 2.433 178.497 176.094 -0.050 0.000 1.044 222 V CA 1.721 63.953 62.300 -0.113 0.000 1.036 222 V CB -0.549 31.144 31.823 -0.217 0.000 0.664 222 V HN 0.523 nan 8.190 nan 0.000 0.453 223 Q N -0.816 118.921 119.800 -0.105 0.000 2.002 223 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 223 Q C 2.233 178.155 176.000 -0.129 0.000 0.988 223 Q CA 2.321 58.017 55.803 -0.177 0.000 0.843 223 Q CB -0.391 28.143 28.738 -0.340 0.000 0.908 223 Q HN 0.665 nan 8.270 nan 0.000 0.420 224 Y N 0.437 120.767 120.300 0.051 0.000 2.315 224 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 224 Y C 2.332 178.364 175.900 0.221 0.000 1.154 224 Y CA 0.916 59.098 58.100 0.137 0.000 1.229 224 Y CB -0.693 37.911 38.460 0.240 0.000 0.980 224 Y HN 0.181 nan 8.280 nan 0.000 0.540 225 A N -0.206 122.804 122.820 0.315 0.000 1.858 225 A HA -0.285 4.035 4.320 0.000 0.000 0.216 225 A C 2.178 179.927 177.584 0.274 0.000 1.190 225 A CA 1.915 54.145 52.037 0.321 0.000 0.617 225 A CB -0.829 18.253 19.000 0.137 0.000 0.827 225 A HN 0.389 nan 8.150 nan 0.000 0.443 226 Q N 0.255 120.128 119.800 0.122 0.000 2.061 226 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 226 Q C 2.040 178.067 176.000 0.045 0.000 0.984 226 Q CA 2.588 58.432 55.803 0.069 0.000 0.846 226 Q CB -0.367 28.371 28.738 0.000 0.000 0.902 226 Q HN 0.671 nan 8.270 nan 0.000 0.421 227 K N -1.429 118.943 120.400 -0.046 0.000 2.032 227 K HA -0.193 4.127 4.320 0.000 0.000 0.209 227 K C 1.447 177.891 176.600 -0.260 0.000 1.048 227 K CA 1.690 57.840 56.287 -0.229 0.000 0.927 227 K CB -0.201 32.032 32.500 -0.445 0.000 0.712 227 K HN 0.316 nan 8.250 nan 0.000 0.441 228 Y N -1.772 118.609 120.300 0.134 0.000 2.497 228 Y HA 0.139 4.689 4.550 0.000 0.000 0.265 228 Y C 1.029 176.889 175.900 -0.067 0.000 1.111 228 Y CA 0.169 58.275 58.100 0.009 0.000 1.288 228 Y CB 0.459 38.881 38.460 -0.062 0.000 1.082 228 Y HN 0.005 nan 8.280 nan 0.000 0.536 229 F N -1.861 118.236 119.950 0.245 0.000 2.728 229 F HA 0.318 4.845 4.527 0.000 0.000 0.314 229 F C 2.177 177.962 175.800 -0.025 0.000 1.094 229 F CA 0.089 58.145 58.000 0.093 0.000 1.217 229 F CB -0.113 38.916 39.000 0.049 0.000 1.056 229 F HN -0.052 nan 8.300 nan 0.000 0.577 230 G N 0.725 109.651 108.800 0.210 0.000 2.469 230 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 230 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 230 G C 1.556 176.500 174.900 0.072 0.000 1.136 230 G CA 1.393 46.560 45.100 0.112 0.000 0.759 230 G HN 0.556 nan 8.290 nan 0.000 0.562 231 H N -0.125 118.973 119.070 0.048 0.000 2.568 231 H HA 0.112 4.668 4.556 0.000 0.000 0.281 231 H C 0.332 175.694 175.328 0.056 0.000 1.028 231 H CA 0.359 56.428 56.048 0.033 0.000 1.199 231 H CB -0.955 28.813 29.762 0.010 0.000 1.352 231 H HN 0.129 nan 8.280 nan 0.000 0.605 232 V N 3.679 123.368 119.914 -0.376 0.000 2.614 232 V HA 0.113 4.233 4.120 0.000 0.000 0.291 232 V C -1.873 174.189 176.094 -0.054 0.000 1.049 232 V CA -1.397 60.763 62.300 -0.233 0.000 1.038 232 V CB 1.224 32.963 31.823 -0.139 0.000 0.980 232 V HN 0.262 nan 8.190 nan 0.000 0.481 233 P HA 0.116 nan 4.420 nan 0.000 0.267 233 P C -0.415 176.894 177.300 0.015 0.000 1.209 233 P CA -0.103 63.005 63.100 0.013 0.000 0.763 233 P CB 0.335 32.050 31.700 0.025 0.000 0.816 234 K N 2.836 123.243 120.400 0.011 0.000 2.237 234 K HA 0.243 4.563 4.320 0.000 0.000 0.270 234 K C 0.103 176.710 176.600 0.011 0.000 1.015 234 K CA -0.315 55.978 56.287 0.010 0.000 0.949 234 K CB 0.408 32.912 32.500 0.008 0.000 0.976 234 K HN 0.332 nan 8.250 nan 0.000 0.472 235 S N 1.573 117.279 115.700 0.010 0.000 2.596 235 S HA -0.030 4.440 4.470 0.000 0.000 0.260 235 S C 0.969 175.573 174.600 0.006 0.000 1.336 235 S CA -0.342 57.862 58.200 0.008 0.000 0.993 235 S CB 0.827 64.031 63.200 0.007 0.000 0.923 235 S HN 0.749 nan 8.310 nan 0.000 0.567 236 E N -0.175 120.027 120.200 0.004 0.000 2.400 236 E HA 0.121 4.471 4.350 0.000 0.000 0.195 236 E C -0.061 176.541 176.600 0.004 0.000 1.012 236 E CA 0.148 56.550 56.400 0.004 0.000 0.875 236 E CB 0.191 29.893 29.700 0.003 0.000 0.859 236 E HN 0.231 nan 8.360 nan 0.000 0.498 237 S N 2.527 118.230 115.700 0.004 0.000 2.078 237 S HA 0.298 4.768 4.470 0.000 0.000 0.168 237 S C -2.451 172.153 174.600 0.006 0.000 1.542 237 S CA -1.045 57.158 58.200 0.005 0.000 1.223 237 S CB 0.806 64.009 63.200 0.004 0.000 1.152 237 S HN 0.097 nan 8.310 nan 0.000 0.452 238 P HA 0.139 nan 4.420 nan 0.000 0.265 238 P C -0.716 176.588 177.300 0.007 0.000 1.187 238 P CA -0.157 62.947 63.100 0.006 0.000 0.766 238 P CB 0.535 32.238 31.700 0.005 0.000 0.820 239 V N 0.668 120.587 119.914 0.008 0.000 2.760 239 V HA 0.557 4.677 4.120 0.000 0.000 0.309 239 V C -2.750 173.349 176.094 0.009 0.000 1.077 239 V CA -2.914 59.392 62.300 0.010 0.000 0.910 239 V CB 1.507 33.338 31.823 0.013 0.000 1.008 239 V HN 0.291 nan 8.190 nan 0.000 0.424 240 P HA 0.247 nan 4.420 nan 0.000 0.265 240 P C 1.262 178.565 177.300 0.006 0.000 1.193 240 P CA -0.013 63.089 63.100 0.005 0.000 0.765 240 P CB 0.671 32.374 31.700 0.005 0.000 0.823 241 L N 2.041 123.263 121.223 -0.001 0.000 2.103 241 L HA -0.260 4.080 4.340 0.000 0.000 0.215 241 L C 2.221 179.094 176.870 0.006 0.000 1.080 241 L CA 2.203 57.041 54.840 -0.003 0.000 0.764 241 L CB -0.943 41.103 42.059 -0.022 0.000 0.890 241 L HN 0.617 nan 8.230 nan 0.000 0.435 242 G N -1.288 107.515 108.800 0.006 0.000 2.777 242 G HA2 -0.037 3.923 3.960 0.000 0.000 0.211 242 G HA3 -0.037 3.923 3.960 0.000 0.000 0.211 242 G C 0.654 175.573 174.900 0.033 0.000 1.149 242 G CA 0.421 45.533 45.100 0.019 0.000 0.785 242 G HN 0.437 nan 8.290 nan 0.000 0.536 243 S N 1.889 117.605 115.700 0.027 0.000 2.572 243 S HA 0.387 4.857 4.470 0.000 0.000 0.279 243 S C -2.107 172.516 174.600 0.038 0.000 1.341 243 S CA -1.227 56.992 58.200 0.030 0.000 1.043 243 S CB 1.035 64.249 63.200 0.023 0.000 0.887 243 S HN 0.147 nan 8.310 nan 0.000 0.516 244 P HA 0.020 nan 4.420 nan 0.000 0.260 244 P C 0.483 177.806 177.300 0.038 0.000 1.172 244 P CA -0.081 63.046 63.100 0.045 0.000 0.760 244 P CB 0.553 32.278 31.700 0.042 0.000 0.773 245 R N 3.376 123.901 120.500 0.042 0.000 2.080 245 R HA -0.013 4.327 4.340 0.000 0.000 0.236 245 R C 1.323 177.639 176.300 0.026 0.000 1.137 245 R CA 2.376 58.496 56.100 0.033 0.000 0.943 245 R CB -0.672 29.648 30.300 0.033 0.000 0.846 245 R HN 0.792 nan 8.270 nan 0.000 0.431 246 G N -2.477 106.340 108.800 0.028 0.000 2.586 246 G HA2 0.185 4.145 3.960 0.000 0.000 0.105 246 G HA3 0.185 4.145 3.960 0.000 0.000 0.105 246 G C -2.443 172.475 174.900 0.030 0.000 1.129 246 G CA -0.626 44.489 45.100 0.025 0.000 1.127 246 G HN 0.125 nan 8.290 nan 0.000 0.532 247 P HA 0.469 nan 4.420 nan 0.000 0.265 247 P C -0.357 176.968 177.300 0.042 0.000 1.222 247 P CA -0.402 62.719 63.100 0.035 0.000 0.767 247 P CB 0.505 32.225 31.700 0.033 0.000 0.801 248 L N 7.172 128.426 121.223 0.053 0.000 2.578 248 L HA 0.065 4.405 4.340 0.000 0.000 0.279 248 L C -1.622 175.297 176.870 0.082 0.000 1.227 248 L CA -0.693 54.187 54.840 0.067 0.000 0.900 248 L CB -1.150 40.956 42.059 0.078 0.000 1.144 248 L HN 0.371 nan 8.230 nan 0.000 0.496 249 P HA 0.044 nan 4.420 nan 0.000 0.266 249 P C -0.968 176.461 177.300 0.214 0.000 1.193 249 P CA -0.069 63.098 63.100 0.113 0.000 0.770 249 P CB 0.605 32.312 31.700 0.012 0.000 0.836 250 V N 4.646 124.707 119.914 0.246 0.000 2.448 250 V HA 0.460 4.580 4.120 0.000 0.000 0.295 250 V C -1.073 175.168 176.094 0.245 0.000 1.025 250 V CA -1.066 61.370 62.300 0.226 0.000 0.859 250 V CB 0.730 32.638 31.823 0.141 0.000 0.988 250 V HN 0.326 nan 8.190 nan 0.000 0.431 251 F N 7.440 127.431 119.950 0.069 0.000 2.471 251 F HA 0.496 5.023 4.527 0.000 0.000 0.365 251 F C 0.278 176.044 175.800 -0.057 0.000 1.095 251 F CA -0.211 57.755 58.000 -0.058 0.000 1.174 251 F CB 0.052 39.017 39.000 -0.058 0.000 1.105 251 F HN 0.584 nan 8.300 nan 0.000 0.535 252 C N 7.454 126.509 119.300 -0.407 0.000 2.281 252 C HA 0.474 4.934 4.460 0.000 0.000 0.325 252 C C 0.069 174.855 174.990 -0.339 0.000 1.282 252 C CA -1.082 57.801 59.018 -0.225 0.000 1.640 252 C CB 0.275 27.915 27.740 -0.167 0.000 2.288 252 C HN 0.870 nan 8.230 nan 0.000 0.507 253 R N 2.528 122.998 120.500 -0.050 0.000 2.543 253 R HA 0.641 4.981 4.340 0.000 0.000 0.277 253 R C 0.073 176.339 176.300 -0.057 0.000 1.074 253 R CA 0.154 56.262 56.100 0.013 0.000 1.076 253 R CB 0.434 30.806 30.300 0.120 0.000 0.993 253 R HN 0.929 nan 8.270 nan 0.000 0.459 254 G N 1.331 110.090 108.800 -0.068 0.000 2.466 254 G HA2 0.346 4.306 3.960 0.000 0.000 0.291 254 G HA3 0.346 4.306 3.960 0.000 0.000 0.291 254 G C -1.888 172.958 174.900 -0.090 0.000 1.460 254 G CA -0.979 44.079 45.100 -0.070 0.000 0.791 254 G HN 0.773 nan 8.290 nan 0.000 0.505 255 E N -0.601 119.533 120.200 -0.110 0.000 2.356 255 E HA 0.723 5.073 4.350 0.000 0.000 0.275 255 E C -1.135 175.308 176.600 -0.263 0.000 0.904 255 E CA -1.179 55.077 56.400 -0.241 0.000 0.757 255 E CB 3.012 32.541 29.700 -0.284 0.000 1.232 255 E HN 0.481 nan 8.360 nan 0.000 0.442 256 R N 2.695 122.956 120.500 -0.399 0.000 2.518 256 R HA 0.333 4.673 4.340 0.000 0.000 0.296 256 R C -1.793 174.271 176.300 -0.393 0.000 1.080 256 R CA -0.621 55.318 56.100 -0.268 0.000 0.922 256 R CB 0.952 31.161 30.300 -0.151 0.000 1.184 256 R HN 0.486 nan 8.270 nan 0.000 0.445 257 F N 5.627 125.544 119.950 -0.055 0.000 2.361 257 F HA 0.431 4.958 4.527 0.000 0.000 0.364 257 F C 0.461 176.213 175.800 -0.080 0.000 1.120 257 F CA -0.551 57.412 58.000 -0.062 0.000 1.102 257 F CB 1.240 40.213 39.000 -0.044 0.000 1.183 257 F HN 0.298 nan 8.300 nan 0.000 0.476 258 I N 4.289 124.880 120.570 0.036 0.000 2.377 258 I HA 0.164 4.334 4.170 0.000 0.000 0.282 258 I C 0.208 176.325 176.117 -0.001 0.000 1.091 258 I CA -0.632 60.650 61.300 -0.031 0.000 1.207 258 I CB 0.526 38.434 38.000 -0.154 0.000 1.429 258 I HN 0.482 nan 8.210 nan 0.000 0.491 259 K N 4.726 125.139 120.400 0.020 0.000 2.451 259 K HA 0.038 4.359 4.320 0.000 0.000 0.280 259 K C -0.087 176.504 176.600 -0.014 0.000 1.020 259 K CA 0.467 56.756 56.287 0.003 0.000 1.008 259 K CB 0.509 33.008 32.500 -0.002 0.000 0.917 259 K HN 0.376 nan 8.250 nan 0.000 0.478 260 E N 4.036 124.221 120.200 -0.024 0.000 2.829 260 E HA 0.128 4.478 4.350 0.000 0.000 0.350 260 E C -0.874 175.705 176.600 -0.034 0.000 1.119 260 E CA -0.292 56.089 56.400 -0.033 0.000 0.764 260 E CB -0.053 29.611 29.700 -0.059 0.000 1.576 260 E HN 0.582 nan 8.360 nan 0.000 0.379 261 N N 1.248 119.934 118.700 -0.023 0.000 2.575 261 N HA -0.078 4.662 4.740 0.000 0.000 0.192 261 N C 1.084 176.584 175.510 -0.017 0.000 1.200 261 N CA 1.164 54.202 53.050 -0.022 0.000 0.897 261 N CB 0.362 38.838 38.487 -0.018 0.000 0.990 261 N HN 0.591 nan 8.380 nan 0.000 0.449 262 T N -2.454 112.091 114.554 -0.015 0.000 3.037 262 T HA 0.172 4.522 4.350 0.000 0.000 0.251 262 T C 0.833 175.533 174.700 -0.001 0.000 1.079 262 T CA -0.186 61.912 62.100 -0.003 0.000 1.067 262 T CB 0.108 68.981 68.868 0.009 0.000 0.948 262 T HN -0.021 nan 8.240 nan 0.000 0.496 263 L N 2.333 123.539 121.223 -0.028 0.000 2.367 263 L HA 0.280 4.620 4.340 0.000 0.000 0.275 263 L C -1.413 175.453 176.870 -0.007 0.000 1.129 263 L CA -1.869 52.949 54.840 -0.038 0.000 0.839 263 L CB 1.049 43.013 42.059 -0.158 0.000 1.133 263 L HN 0.031 nan 8.230 nan 0.000 0.453 264 P HA -0.059 nan 4.420 nan 0.000 0.217 264 P C 0.309 177.618 177.300 0.015 0.000 1.151 264 P CA 0.820 63.938 63.100 0.030 0.000 0.828 264 P CB 0.144 31.879 31.700 0.058 0.000 0.788 265 T N -4.169 110.405 114.554 0.033 0.000 2.912 265 T HA 0.588 4.938 4.350 0.000 0.000 0.288 265 T C -0.324 174.315 174.700 -0.102 0.000 1.030 265 T CA -0.618 61.455 62.100 -0.045 0.000 1.020 265 T CB 1.440 70.274 68.868 -0.057 0.000 1.056 265 T HN -0.301 nan 8.240 nan 0.000 0.480 266 T N 2.125 116.557 114.554 -0.203 0.000 2.829 266 T HA 0.458 4.808 4.350 0.000 0.000 0.280 266 T C -0.868 173.646 174.700 -0.310 0.000 0.999 266 T CA -0.681 61.342 62.100 -0.129 0.000 0.983 266 T CB 0.582 69.414 68.868 -0.060 0.000 0.968 266 T HN 0.661 nan 8.240 nan 0.000 0.446 267 H N 2.685 121.726 119.070 -0.048 0.000 2.505 267 H HA 0.514 5.070 4.556 0.000 0.000 0.338 267 H C -0.892 174.417 175.328 -0.033 0.000 1.057 267 H CA -0.606 55.420 56.048 -0.037 0.000 1.202 267 H CB 1.522 31.357 29.762 0.121 0.000 1.466 267 H HN 0.332 nan 8.280 nan 0.000 0.499 268 I N 2.096 122.659 120.570 -0.012 0.000 2.545 268 I HA 0.472 4.643 4.170 0.000 0.000 0.292 268 I C -0.186 175.970 176.117 0.064 0.000 1.040 268 I CA -0.537 60.767 61.300 0.008 0.000 1.068 268 I CB 2.086 40.076 38.000 -0.017 0.000 1.251 268 I HN 0.609 nan 8.210 nan 0.000 0.424 269 A N 6.977 129.834 122.820 0.062 0.000 2.343 269 A HA 0.912 5.232 4.320 0.000 0.000 0.308 269 A C -0.840 176.844 177.584 0.165 0.000 1.092 269 A CA -0.409 51.699 52.037 0.118 0.000 0.751 269 A CB 0.748 19.607 19.000 -0.236 0.000 1.203 269 A HN 0.651 nan 8.150 nan 0.000 0.452 270 I N 1.914 122.678 120.570 0.324 0.000 2.436 270 I HA 0.648 4.818 4.170 0.000 0.000 0.289 270 I C 0.241 176.627 176.117 0.449 0.000 1.010 270 I CA -0.266 61.223 61.300 0.316 0.000 1.098 270 I CB 2.048 40.213 38.000 0.275 0.000 1.266 270 I HN 0.783 nan 8.210 nan 0.000 0.434 271 A N 6.599 129.664 122.820 0.408 0.000 2.515 271 A HA 0.973 5.293 4.320 0.000 0.000 0.296 271 A C -1.517 176.293 177.584 0.375 0.000 1.094 271 A CA -0.448 51.850 52.037 0.435 0.000 0.718 271 A CB 1.751 21.088 19.000 0.563 0.000 1.307 271 A HN 0.540 nan 8.150 nan 0.000 0.408 272 L N -0.062 121.283 121.223 0.202 0.000 2.359 272 L HA 0.512 4.852 4.340 0.000 0.000 0.256 272 L C 0.160 176.783 176.870 -0.411 0.000 1.026 272 L CA -0.541 54.163 54.840 -0.227 0.000 0.828 272 L CB 1.927 43.806 42.059 -0.299 0.000 1.406 272 L HN 0.905 nan 8.230 nan 0.000 0.413 273 E N 0.061 119.597 120.200 -1.106 0.000 2.558 273 E HA 0.268 4.618 4.350 0.000 0.000 0.255 273 E C 0.241 176.721 176.600 -0.200 0.000 0.968 273 E CA 0.637 56.689 56.400 -0.579 0.000 0.939 273 E CB 0.671 30.015 29.700 -0.592 0.000 0.921 273 E HN 0.652 nan 8.360 nan 0.000 0.477 274 G N 3.172 112.012 108.800 0.068 0.000 3.182 274 G HA2 0.375 4.336 3.960 0.000 0.000 0.167 274 G HA3 0.375 4.336 3.960 0.000 0.000 0.167 274 G C -0.744 174.251 174.900 0.159 0.000 1.537 274 G CA -0.257 44.940 45.100 0.162 0.000 1.046 274 G HN 0.527 nan 8.290 nan 0.000 0.580 275 V N -0.166 119.860 119.914 0.187 0.000 2.876 275 V HA 0.609 4.729 4.120 0.000 0.000 0.312 275 V C 0.087 176.239 176.094 0.096 0.000 1.085 275 V CA -0.328 62.075 62.300 0.173 0.000 0.945 275 V CB 2.152 34.104 31.823 0.215 0.000 1.017 275 V HN 1.060 nan 8.190 nan 0.000 0.428 276 S N 2.964 118.715 115.700 0.085 0.000 2.693 276 S HA 0.322 4.792 4.470 0.000 0.000 0.276 276 S C 0.525 175.089 174.600 -0.060 0.000 1.192 276 S CA -0.335 57.859 58.200 -0.011 0.000 0.994 276 S CB 0.791 64.039 63.200 0.080 0.000 1.012 276 S HN 0.746 nan 8.310 nan 0.000 0.550 277 W N 0.888 122.145 121.300 -0.072 0.000 2.325 277 W HA -0.110 4.550 4.660 0.000 0.000 0.299 277 W C 2.630 178.911 176.519 -0.397 0.000 1.215 277 W CA 1.190 58.318 57.345 -0.360 0.000 1.244 277 W CB -0.384 28.929 29.460 -0.245 0.000 1.140 277 W HN 0.872 nan 8.180 nan 0.000 0.523 278 S N -0.700 115.037 115.700 0.062 0.000 2.556 278 S HA 0.469 4.939 4.470 0.000 0.000 0.216 278 S C 0.926 175.553 174.600 0.045 0.000 0.970 278 S CA -0.098 58.119 58.200 0.028 0.000 0.912 278 S CB -0.533 62.704 63.200 0.061 0.000 0.790 278 S HN 0.119 nan 8.310 nan 0.000 0.504 279 A N 3.124 125.984 122.820 0.067 0.000 2.565 279 A HA 0.355 4.675 4.320 0.000 0.000 0.237 279 A C -1.006 176.648 177.584 0.116 0.000 1.053 279 A CA -0.876 51.224 52.037 0.105 0.000 0.755 279 A CB -0.142 18.947 19.000 0.147 0.000 0.980 279 A HN 0.306 nan 8.150 nan 0.000 0.506 280 P HA -0.087 nan 4.420 nan 0.000 0.223 280 P C 0.358 177.747 177.300 0.147 0.000 1.151 280 P CA 1.411 64.581 63.100 0.118 0.000 0.787 280 P CB 0.116 31.863 31.700 0.079 0.000 0.788 281 D N -2.486 118.003 120.400 0.147 0.000 2.342 281 D HA -0.073 4.567 4.640 0.000 0.000 0.221 281 D C 1.508 177.839 176.300 0.050 0.000 1.101 281 D CA -0.556 53.528 54.000 0.139 0.000 0.837 281 D CB -1.079 39.879 40.800 0.263 0.000 0.938 281 D HN 0.134 nan 8.370 nan 0.000 0.508 282 Y N 1.444 121.690 120.300 -0.090 0.000 2.040 282 Y HA -0.304 4.246 4.550 0.000 0.000 0.275 282 Y C 1.419 177.113 175.900 -0.343 0.000 1.171 282 Y CA 1.921 59.862 58.100 -0.265 0.000 1.123 282 Y CB -0.536 37.655 38.460 -0.449 0.000 0.963 282 Y HN -0.104 nan 8.280 nan 0.000 0.493 283 F N -1.078 118.809 119.950 -0.104 0.000 2.186 283 F HA -0.166 4.361 4.527 0.000 0.000 0.299 283 F C 2.426 178.043 175.800 -0.305 0.000 1.090 283 F CA 1.336 59.202 58.000 -0.224 0.000 1.307 283 F CB -1.141 37.836 39.000 -0.038 0.000 1.019 283 F HN -0.107 nan 8.300 nan 0.000 0.489 284 V N 0.000 119.828 119.914 -0.142 0.000 2.490 284 V HA -0.296 3.825 4.120 0.000 0.000 0.250 284 V C 2.551 178.199 176.094 -0.744 0.000 1.061 284 V CA 1.668 63.769 62.300 -0.331 0.000 1.064 284 V CB -1.311 30.349 31.823 -0.271 0.000 0.670 284 V HN 0.367 nan 8.190 nan 0.000 0.461 285 A N -0.219 122.035 122.820 -0.943 0.000 1.898 285 A HA -0.106 4.214 4.320 0.000 0.000 0.216 285 A C 2.197 179.478 177.584 -0.504 0.000 1.181 285 A CA 1.533 52.834 52.037 -1.227 0.000 0.620 285 A CB -0.445 18.149 19.000 -0.676 0.000 0.819 285 A HN 0.487 nan 8.150 nan 0.000 0.442 286 L N -0.838 120.136 121.223 -0.415 0.000 2.093 286 L HA -0.178 4.162 4.340 0.000 0.000 0.208 286 L C 3.088 179.869 176.870 -0.148 0.000 1.085 286 L CA 1.020 55.711 54.840 -0.249 0.000 0.755 286 L CB -0.641 41.241 42.059 -0.295 0.000 0.904 286 L HN 0.457 nan 8.230 nan 0.000 0.435 287 A N -0.171 122.545 122.820 -0.173 0.000 1.933 287 A HA -0.182 4.138 4.320 0.000 0.000 0.218 287 A C 2.331 179.867 177.584 -0.079 0.000 1.175 287 A CA 2.277 54.249 52.037 -0.109 0.000 0.628 287 A CB -0.805 18.126 19.000 -0.114 0.000 0.814 287 A HN 0.390 nan 8.150 nan 0.000 0.444 288 T N -0.531 113.937 114.554 -0.143 0.000 2.904 288 T HA -0.131 4.219 4.350 0.000 0.000 0.267 288 T C 2.010 176.834 174.700 0.207 0.000 1.059 288 T CA 1.334 63.434 62.100 0.001 0.000 1.137 288 T CB -0.179 68.596 68.868 -0.155 0.000 0.879 288 T HN 0.657 nan 8.240 nan 0.000 0.467 289 Q N 0.888 120.794 119.800 0.177 0.000 2.084 289 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 289 Q C 2.474 178.485 176.000 0.018 0.000 0.978 289 Q CA 1.447 57.259 55.803 0.016 0.000 0.844 289 Q CB -0.278 28.355 28.738 -0.175 0.000 0.898 289 Q HN 0.539 nan 8.270 nan 0.000 0.426 290 A N 0.665 123.495 122.820 0.018 0.000 1.969 290 A HA -0.112 4.208 4.320 0.000 0.000 0.218 290 A C 1.950 179.571 177.584 0.062 0.000 1.169 290 A CA 0.903 52.958 52.037 0.030 0.000 0.635 290 A CB -0.500 18.505 19.000 0.009 0.000 0.810 290 A HN 0.485 nan 8.150 nan 0.000 0.445 291 I N -0.555 120.060 120.570 0.075 0.000 2.394 291 I HA -0.181 3.989 4.170 0.000 0.000 0.251 291 I C 2.111 178.304 176.117 0.127 0.000 1.136 291 I CA 0.876 62.230 61.300 0.092 0.000 1.425 291 I CB 0.031 38.087 38.000 0.092 0.000 1.079 291 I HN 0.175 nan 8.210 nan 0.000 0.425 292 V N 0.225 120.236 119.914 0.162 0.000 2.446 292 V HA 0.140 4.260 4.120 0.000 0.000 0.244 292 V C 1.461 177.674 176.094 0.199 0.000 1.039 292 V CA 0.979 63.390 62.300 0.184 0.000 1.045 292 V CB -1.172 30.799 31.823 0.247 0.000 0.681 292 V HN 0.645 nan 8.190 nan 0.000 0.459 293 G N 1.155 110.056 108.800 0.169 0.000 2.641 293 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 293 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 293 G C -0.354 174.729 174.900 0.305 0.000 1.315 293 G CA 0.198 45.410 45.100 0.187 0.000 0.907 293 G HN 0.487 nan 8.290 nan 0.000 0.572 294 N N -1.257 117.580 118.700 0.228 0.000 2.545 294 N HA 0.733 5.473 4.740 0.000 0.000 0.289 294 N C -1.140 174.331 175.510 -0.065 0.000 1.279 294 N CA -0.100 53.037 53.050 0.146 0.000 0.824 294 N CB 2.032 40.571 38.487 0.086 0.000 1.395 294 N HN 0.936 nan 8.380 nan 0.000 0.526 295 W N 0.301 121.213 121.300 -0.647 0.000 3.479 295 W HA 0.320 4.980 4.660 0.000 0.000 0.304 295 W C -2.123 174.129 176.519 -0.445 0.000 1.243 295 W CA -0.435 56.515 57.345 -0.658 0.000 1.202 295 W CB 1.243 30.015 29.460 -1.147 0.000 1.346 295 W HN 0.295 nan 8.180 nan 0.000 0.539 296 D N 4.877 124.548 120.400 -1.214 0.000 2.757 296 D HA 0.205 4.845 4.640 0.000 0.000 0.249 296 D C 0.899 176.205 176.300 -1.657 0.000 1.168 296 D CA -0.445 52.872 54.000 -1.138 0.000 0.870 296 D CB 2.111 42.584 40.800 -0.544 0.000 1.411 296 D HN 0.730 nan 8.370 nan 0.000 0.525 297 R N 2.768 122.296 120.500 -1.620 0.000 2.133 297 R HA -0.233 4.107 4.340 0.000 0.000 0.247 297 R C 1.452 177.484 176.300 -0.447 0.000 1.151 297 R CA 2.341 57.850 56.100 -0.984 0.000 0.971 297 R CB 0.084 30.162 30.300 -0.371 0.000 0.866 297 R HN 0.455 nan 8.270 nan 0.000 0.447 298 A N -0.047 122.543 122.820 -0.383 0.000 1.924 298 A HA 0.080 4.400 4.320 0.000 0.000 0.211 298 A C 1.842 179.307 177.584 -0.199 0.000 1.198 298 A CA 0.347 52.257 52.037 -0.211 0.000 0.657 298 A CB 0.182 19.090 19.000 -0.152 0.000 0.852 298 A HN 0.224 nan 8.150 nan 0.000 0.454 299 I N -1.017 119.394 120.570 -0.266 0.000 2.852 299 I HA 0.207 4.377 4.170 0.000 0.000 0.264 299 I C 1.581 177.589 176.117 -0.181 0.000 1.179 299 I CA 1.315 62.499 61.300 -0.194 0.000 1.480 299 I CB -1.753 36.142 38.000 -0.176 0.000 1.111 299 I HN 0.476 nan 8.210 nan 0.000 0.441 300 G N 1.592 110.212 108.800 -0.300 0.000 2.466 300 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 300 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 300 G C 0.653 175.500 174.900 -0.088 0.000 1.237 300 G CA 0.441 45.468 45.100 -0.122 0.000 0.954 300 G HN 0.265 nan 8.290 nan 0.000 0.580 301 T N -2.325 112.273 114.554 0.074 0.000 3.014 301 T HA 0.477 4.827 4.350 0.000 0.000 0.250 301 T C 2.408 177.128 174.700 0.034 0.000 1.060 301 T CA 1.720 63.873 62.100 0.088 0.000 1.040 301 T CB 0.490 69.450 68.868 0.153 0.000 0.971 301 T HN 2.833 nan 8.240 nan 0.000 0.497 302 G N 0.740 109.549 108.800 0.015 0.000 2.143 302 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 302 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 302 G C 0.110 175.025 174.900 0.025 0.000 0.981 302 G CA 0.255 45.360 45.100 0.009 0.000 0.665 302 G HN 0.788 nan 8.290 nan 0.000 0.528 303 T N -0.247 114.330 114.554 0.039 0.000 2.908 303 T HA 0.458 4.808 4.350 0.000 0.000 0.290 303 T C 1.127 175.851 174.700 0.040 0.000 1.034 303 T CA -0.006 62.119 62.100 0.042 0.000 1.010 303 T CB 1.678 70.579 68.868 0.055 0.000 1.068 303 T HN 0.149 nan 8.240 nan 0.000 0.481 304 N N 0.994 119.714 118.700 0.033 0.000 2.244 304 N HA -0.070 4.670 4.740 0.000 0.000 0.183 304 N C -0.125 175.407 175.510 0.036 0.000 1.016 304 N CA 0.671 53.739 53.050 0.031 0.000 0.866 304 N CB 0.262 38.764 38.487 0.025 0.000 0.980 304 N HN 0.372 nan 8.380 nan 0.000 0.430 305 S N 1.742 117.466 115.700 0.040 0.000 2.707 305 S HA 0.456 4.926 4.470 0.000 0.000 0.312 305 S C -2.576 172.057 174.600 0.054 0.000 1.116 305 S CA -0.988 57.238 58.200 0.042 0.000 1.078 305 S CB 2.161 65.382 63.200 0.034 0.000 0.997 305 S HN 0.168 nan 8.310 nan 0.000 0.477 306 P HA 0.254 nan 4.420 nan 0.000 0.274 306 P C -0.094 177.239 177.300 0.055 0.000 1.231 306 P CA -0.485 62.661 63.100 0.076 0.000 0.790 306 P CB 0.500 32.251 31.700 0.086 0.000 0.951 307 S N 2.038 117.777 115.700 0.065 0.000 2.624 307 S HA 0.262 4.732 4.470 0.000 0.000 0.263 307 S C -1.727 172.879 174.600 0.010 0.000 1.287 307 S CA -0.908 57.319 58.200 0.045 0.000 0.990 307 S CB 0.040 63.279 63.200 0.066 0.000 0.950 307 S HN 0.217 nan 8.310 nan 0.000 0.561 308 P HA -0.078 nan 4.420 nan 0.000 0.218 308 P C 1.577 178.835 177.300 -0.070 0.000 1.148 308 P CA 0.457 63.537 63.100 -0.032 0.000 0.822 308 P CB -0.037 31.648 31.700 -0.025 0.000 0.784 309 L N -0.128 121.050 121.223 -0.075 0.000 2.027 309 L HA -0.073 4.268 4.340 0.000 0.000 0.206 309 L C 2.204 178.981 176.870 -0.154 0.000 1.074 309 L CA 2.177 56.931 54.840 -0.142 0.000 0.745 309 L CB -1.586 40.359 42.059 -0.191 0.000 0.898 309 L HN -0.111 nan 8.230 nan 0.000 0.433 310 A N -0.979 121.798 122.820 -0.072 0.000 1.933 310 A HA -0.137 4.183 4.320 0.000 0.000 0.218 310 A C 2.278 179.652 177.584 -0.351 0.000 1.175 310 A CA 1.989 53.870 52.037 -0.260 0.000 0.628 310 A CB -1.144 17.851 19.000 -0.009 0.000 0.814 310 A HN 0.341 nan 8.150 nan 0.000 0.444 311 V N -0.223 119.598 119.914 -0.155 0.000 2.295 311 V HA -0.249 3.871 4.120 0.000 0.000 0.246 311 V C 3.080 179.080 176.094 -0.157 0.000 1.049 311 V CA 1.984 64.219 62.300 -0.108 0.000 1.024 311 V CB -1.220 30.572 31.823 -0.051 0.000 0.648 311 V HN 0.625 nan 8.190 nan 0.000 0.447 312 A N 0.016 122.732 122.820 -0.173 0.000 1.883 312 A HA -0.173 4.147 4.320 0.000 0.000 0.217 312 A C 2.440 179.875 177.584 -0.249 0.000 1.186 312 A CA 2.267 54.201 52.037 -0.171 0.000 0.624 312 A CB -0.933 17.973 19.000 -0.157 0.000 0.822 312 A HN 0.599 nan 8.150 nan 0.000 0.444 313 A N 0.184 122.749 122.820 -0.425 0.000 1.940 313 A HA -0.136 4.184 4.320 0.000 0.000 0.219 313 A C 2.469 179.713 177.584 -0.567 0.000 1.176 313 A CA 2.532 54.178 52.037 -0.650 0.000 0.631 313 A CB -0.890 17.380 19.000 -1.218 0.000 0.814 313 A HN 1.104 nan 8.150 nan 0.000 0.446 314 S N -0.995 114.448 115.700 -0.428 0.000 2.496 314 S HA 0.062 4.532 4.470 0.000 0.000 0.224 314 S C 0.919 175.542 174.600 0.039 0.000 0.996 314 S CA -0.047 58.172 58.200 0.032 0.000 0.927 314 S CB -0.244 63.083 63.200 0.211 0.000 0.774 314 S HN 0.663 nan 8.310 nan 0.000 0.524 315 Q N 2.358 122.136 119.800 -0.036 0.000 2.443 315 Q HA 0.185 4.525 4.340 0.000 0.000 0.232 315 Q C -0.177 175.829 176.000 0.010 0.000 1.026 315 Q CA -0.191 55.607 55.803 -0.007 0.000 0.924 315 Q CB 0.157 28.877 28.738 -0.030 0.000 1.256 315 Q HN 0.680 nan 8.270 nan 0.000 0.519 316 N N 0.185 118.895 118.700 0.016 0.000 2.726 316 N HA -0.310 4.430 4.740 0.000 0.000 0.287 316 N C 0.470 176.005 175.510 0.042 0.000 1.052 316 N CA 0.704 53.767 53.050 0.023 0.000 0.805 316 N CB -1.471 37.022 38.487 0.010 0.000 0.944 316 N HN 1.044 nan 8.380 nan 0.000 0.574 317 G N -0.451 108.384 108.800 0.058 0.000 2.284 317 G HA2 -0.221 3.739 3.960 0.000 0.000 0.247 317 G HA3 -0.221 3.739 3.960 0.000 0.000 0.247 317 G C 0.083 175.070 174.900 0.146 0.000 1.012 317 G CA 1.183 46.332 45.100 0.081 0.000 0.618 317 G HN 2.504 nan 8.290 nan 0.000 0.521 318 S N -2.492 113.295 115.700 0.145 0.000 2.996 318 S HA -0.033 4.437 4.470 0.000 0.000 0.849 318 S C 0.295 174.982 174.600 0.144 0.000 0.950 318 S CA 0.452 58.765 58.200 0.188 0.000 1.370 318 S CB -1.084 62.318 63.200 0.337 0.000 0.976 318 S HN 1.343 nan 8.310 nan 0.000 0.237 319 L N 1.259 122.434 121.223 -0.081 0.000 2.616 319 L HA 0.697 5.037 4.340 0.000 0.000 0.229 319 L C 1.104 177.548 176.870 -0.711 0.000 1.110 319 L CA 0.682 55.385 54.840 -0.229 0.000 0.884 319 L CB -0.066 41.885 42.059 -0.181 0.000 1.115 319 L HN 1.155 nan 8.230 nan 0.000 0.481 320 A N -0.901 121.446 122.820 -0.788 0.000 2.438 320 A HA 0.419 4.739 4.320 0.000 0.000 0.301 320 A C -0.543 177.016 177.584 -0.042 0.000 1.101 320 A CA -0.516 51.103 52.037 -0.697 0.000 0.621 320 A CB 0.524 19.429 19.000 -0.158 0.000 1.350 320 A HN -0.097 nan 8.150 nan 0.000 0.496 321 N N -0.070 118.665 118.700 0.058 0.000 2.409 321 N HA 0.209 4.949 4.740 0.000 0.000 0.174 321 N C 0.179 175.630 175.510 -0.099 0.000 1.037 321 N CA 1.361 54.435 53.050 0.041 0.000 0.898 321 N CB 0.386 38.885 38.487 0.020 0.000 1.010 321 N HN 1.186 nan 8.380 nan 0.000 0.445 322 S N -1.214 114.510 115.700 0.040 0.000 2.633 322 S HA 0.452 4.922 4.470 0.000 0.000 0.271 322 S C -1.868 172.835 174.600 0.170 0.000 1.112 322 S CA -1.088 57.120 58.200 0.013 0.000 0.828 322 S CB 0.598 63.721 63.200 -0.127 0.000 1.086 322 S HN 0.187 nan 8.310 nan 0.000 0.461 323 Y N -0.341 120.093 120.300 0.225 0.000 2.562 323 Y HA 0.875 5.425 4.550 0.000 0.000 0.345 323 Y C -0.883 175.129 175.900 0.188 0.000 1.045 323 Y CA -1.511 56.673 58.100 0.141 0.000 1.028 323 Y CB 1.621 40.142 38.460 0.101 0.000 1.297 323 Y HN 1.046 nan 8.280 nan 0.000 0.463 324 M N 3.073 122.971 119.600 0.497 0.000 2.238 324 M HA 0.539 5.019 4.480 0.000 0.000 0.278 324 M C -1.690 174.857 176.300 0.411 0.000 1.040 324 M CA -0.315 55.241 55.300 0.427 0.000 0.969 324 M CB 1.980 34.830 32.600 0.416 0.000 1.694 324 M HN 0.840 nan 8.290 nan 0.000 0.472 325 S N 4.382 120.234 115.700 0.253 0.000 2.565 325 S HA 0.705 5.175 4.470 0.000 0.000 0.276 325 S C -0.862 173.746 174.600 0.014 0.000 1.326 325 S CA -0.329 57.876 58.200 0.008 0.000 1.045 325 S CB 0.439 63.577 63.200 -0.102 0.000 0.918 325 S HN 0.510 nan 8.310 nan 0.000 0.505 326 F N -0.567 119.271 119.950 -0.186 0.000 2.626 326 F HA 0.838 5.365 4.527 0.000 0.000 0.311 326 F C -0.527 175.092 175.800 -0.302 0.000 1.088 326 F CA -1.024 56.878 58.000 -0.164 0.000 0.949 326 F CB 1.502 40.493 39.000 -0.015 0.000 1.322 326 F HN 0.406 nan 8.300 nan 0.000 0.461 327 S N 0.986 116.717 115.700 0.051 0.000 2.720 327 S HA 0.660 5.130 4.470 0.000 0.000 0.278 327 S C -1.484 173.157 174.600 0.068 0.000 1.172 327 S CA -0.281 57.928 58.200 0.014 0.000 1.019 327 S CB 1.214 64.362 63.200 -0.087 0.000 1.049 327 S HN 0.891 nan 8.310 nan 0.000 0.483 328 T N 3.597 118.213 114.554 0.104 0.000 2.855 328 T HA 0.679 5.029 4.350 0.000 0.000 0.281 328 T C -0.589 173.914 174.700 -0.328 0.000 1.007 328 T CA -0.517 61.511 62.100 -0.119 0.000 1.009 328 T CB 1.691 70.533 68.868 -0.044 0.000 0.983 328 T HN 0.468 nan 8.240 nan 0.000 0.455 329 S N 1.153 116.404 115.700 -0.749 0.000 2.568 329 S HA 0.809 5.279 4.470 0.000 0.000 0.293 329 S C -1.583 172.192 174.600 -1.377 0.000 1.089 329 S CA -0.642 56.938 58.200 -1.035 0.000 0.945 329 S CB 0.934 63.315 63.200 -1.365 0.000 1.077 329 S HN 0.586 nan 8.310 nan 0.000 0.485 330 Y N -0.438 119.559 120.300 -0.504 0.000 2.609 330 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 330 Y C 1.005 176.926 175.900 0.036 0.000 1.058 330 Y CA -0.907 57.145 58.100 -0.078 0.000 1.055 330 Y CB 0.889 39.375 38.460 0.043 0.000 1.292 330 Y HN 0.697 nan 8.280 nan 0.000 0.476 331 A N 0.313 123.452 122.820 0.532 0.000 1.917 331 A HA -0.222 4.098 4.320 0.000 0.000 0.219 331 A C 1.013 178.737 177.584 0.234 0.000 1.182 331 A CA 2.586 54.872 52.037 0.416 0.000 0.633 331 A CB -0.702 18.477 19.000 0.298 0.000 0.819 331 A HN 0.815 nan 8.150 nan 0.000 0.448 332 D N -2.821 117.699 120.400 0.200 0.000 2.469 332 D HA 0.407 5.047 4.640 0.000 0.000 0.215 332 D C 0.275 176.671 176.300 0.161 0.000 1.154 332 D CA 0.569 54.656 54.000 0.145 0.000 0.832 332 D CB 0.213 41.074 40.800 0.102 0.000 1.008 332 D HN 0.218 nan 8.370 nan 0.000 0.506 333 S N -1.774 114.053 115.700 0.211 0.000 2.655 333 S HA 0.739 5.209 4.470 0.000 0.000 0.266 333 S C -1.408 173.370 174.600 0.297 0.000 1.149 333 S CA -0.289 58.075 58.200 0.273 0.000 0.818 333 S CB 1.165 64.567 63.200 0.337 0.000 1.130 333 S HN 0.468 nan 8.310 nan 0.000 0.476 334 G N 0.489 109.496 108.800 0.345 0.000 2.673 334 G HA2 0.610 4.570 3.960 0.000 0.000 0.292 334 G HA3 0.610 4.570 3.960 0.000 0.000 0.292 334 G C -2.343 172.765 174.900 0.346 0.000 1.450 334 G CA -0.596 44.660 45.100 0.260 0.000 0.837 334 G HN 0.735 nan 8.290 nan 0.000 0.505 335 L N 0.002 121.426 121.223 0.335 0.000 2.386 335 L HA 0.692 5.032 4.340 0.000 0.000 0.271 335 L C -1.314 175.825 176.870 0.448 0.000 0.993 335 L CA -0.656 54.439 54.840 0.426 0.000 0.819 335 L CB 2.712 45.051 42.059 0.467 0.000 1.294 335 L HN 0.674 nan 8.230 nan 0.000 0.414 336 W N 3.169 124.537 121.300 0.114 0.000 2.839 336 W HA 0.707 5.367 4.660 0.000 0.000 0.334 336 W C -0.145 176.124 176.519 -0.417 0.000 1.064 336 W CA -0.011 57.245 57.345 -0.147 0.000 1.236 336 W CB 2.075 31.502 29.460 -0.055 0.000 1.405 336 W HN 0.609 nan 8.180 nan 0.000 0.478 337 G N 3.257 111.286 108.800 -1.286 0.000 2.364 337 G HA2 0.443 4.403 3.960 0.000 0.000 0.286 337 G HA3 0.443 4.403 3.960 0.000 0.000 0.286 337 G C -2.113 172.217 174.900 -0.950 0.000 1.241 337 G CA -1.029 43.535 45.100 -0.894 0.000 0.887 337 G HN 0.483 nan 8.290 nan 0.000 0.484 338 M N 0.077 119.664 119.600 -0.021 0.000 2.464 338 M HA 0.764 5.244 4.480 0.000 0.000 0.308 338 M C -2.000 174.669 176.300 0.614 0.000 1.127 338 M CA -1.128 54.329 55.300 0.262 0.000 0.913 338 M CB 1.970 34.648 32.600 0.131 0.000 1.689 338 M HN 0.647 nan 8.290 nan 0.000 0.445 339 Y N 5.470 126.066 120.300 0.493 0.000 2.328 339 Y HA 0.777 5.327 4.550 0.000 0.000 0.336 339 Y C -1.644 174.417 175.900 0.268 0.000 0.960 339 Y CA -1.297 57.030 58.100 0.377 0.000 1.134 339 Y CB 0.861 39.595 38.460 0.457 0.000 1.166 339 Y HN 0.689 nan 8.280 nan 0.000 0.464 340 I N 6.552 126.945 120.570 -0.296 0.000 2.530 340 I HA 0.540 4.710 4.170 0.000 0.000 0.297 340 I C -1.095 174.731 176.117 -0.486 0.000 1.011 340 I CA -1.255 59.880 61.300 -0.274 0.000 1.107 340 I CB 2.009 39.945 38.000 -0.107 0.000 1.285 340 I HN 0.284 nan 8.210 nan 0.000 0.436 341 V N 3.903 123.607 119.914 -0.349 0.000 2.444 341 V HA 0.514 4.634 4.120 0.000 0.000 0.294 341 V C 0.087 176.065 176.094 -0.193 0.000 1.022 341 V CA -0.393 61.683 62.300 -0.374 0.000 0.850 341 V CB 1.816 33.463 31.823 -0.293 0.000 0.992 341 V HN 0.935 nan 8.190 nan 0.000 0.426 342 T N -0.101 114.351 114.554 -0.171 0.000 2.926 342 T HA 0.487 4.837 4.350 0.000 0.000 0.289 342 T C -0.729 174.029 174.700 0.095 0.000 1.054 342 T CA -0.751 61.367 62.100 0.030 0.000 1.015 342 T CB 2.127 71.022 68.868 0.046 0.000 1.167 342 T HN 0.536 nan 8.240 nan 0.000 0.526 343 D N 0.568 121.165 120.400 0.328 0.000 2.316 343 D HA 0.205 4.845 4.640 0.000 0.000 0.245 343 D C 1.016 177.307 176.300 -0.014 0.000 1.171 343 D CA -0.199 53.826 54.000 0.041 0.000 0.856 343 D CB 1.320 42.020 40.800 -0.167 0.000 1.090 343 D HN 0.529 nan 8.370 nan 0.000 0.476 344 S N 3.621 119.305 115.700 -0.026 0.000 2.402 344 S HA -0.161 4.309 4.470 0.000 0.000 0.233 344 S C 1.365 175.939 174.600 -0.042 0.000 1.030 344 S CA 0.971 59.153 58.200 -0.030 0.000 1.003 344 S CB 0.053 63.236 63.200 -0.029 0.000 0.813 344 S HN 0.594 nan 8.310 nan 0.000 0.477 345 N N 0.020 118.681 118.700 -0.064 0.000 2.388 345 N HA 0.096 4.836 4.740 0.000 0.000 0.176 345 N C 1.382 176.830 175.510 -0.104 0.000 1.062 345 N CA 0.498 53.506 53.050 -0.070 0.000 0.895 345 N CB 0.079 38.529 38.487 -0.061 0.000 1.018 345 N HN 0.251 nan 8.380 nan 0.000 0.456 346 E N -0.233 119.854 120.200 -0.189 0.000 2.389 346 E HA 0.151 4.502 4.350 0.000 0.000 0.199 346 E C -0.430 176.000 176.600 -0.283 0.000 0.978 346 E CA 0.323 56.557 56.400 -0.275 0.000 0.912 346 E CB 0.313 29.768 29.700 -0.408 0.000 0.907 346 E HN 0.415 nan 8.360 nan 0.000 0.494 347 H N -0.403 118.655 119.070 -0.020 0.000 2.472 347 H HA 0.363 4.919 4.556 0.000 0.000 0.338 347 H C -0.488 174.819 175.328 -0.035 0.000 1.133 347 H CA -0.968 55.067 56.048 -0.022 0.000 1.216 347 H CB 1.021 30.772 29.762 -0.018 0.000 1.497 347 H HN -0.144 nan 8.280 nan 0.000 0.500 348 N N 3.094 121.859 118.700 0.109 0.000 2.558 348 N HA 0.009 4.749 4.740 0.000 0.000 0.233 348 N C 0.660 176.169 175.510 -0.002 0.000 1.038 348 N CA -0.100 52.964 53.050 0.023 0.000 0.934 348 N CB 0.701 39.190 38.487 0.002 0.000 1.175 348 N HN 0.423 nan 8.380 nan 0.000 0.512 349 V N 4.152 124.057 119.914 -0.015 0.000 2.370 349 V HA -0.289 3.831 4.120 0.000 0.000 0.252 349 V C 2.499 178.546 176.094 -0.079 0.000 1.068 349 V CA 2.170 64.443 62.300 -0.045 0.000 1.061 349 V CB -0.625 31.176 31.823 -0.037 0.000 0.656 349 V HN 0.707 nan 8.190 nan 0.000 0.455 350 R N 0.006 120.447 120.500 -0.100 0.000 2.127 350 R HA -0.155 4.185 4.340 0.000 0.000 0.238 350 R C 2.134 178.381 176.300 -0.088 0.000 1.134 350 R CA 1.606 57.620 56.100 -0.143 0.000 0.975 350 R CB -0.293 29.891 30.300 -0.193 0.000 0.865 350 R HN 0.509 nan 8.270 nan 0.000 0.447 351 L N -0.027 121.155 121.223 -0.068 0.000 2.044 351 L HA -0.114 4.226 4.340 0.000 0.000 0.205 351 L C 2.450 179.264 176.870 -0.094 0.000 1.075 351 L CA 0.664 55.467 54.840 -0.061 0.000 0.747 351 L CB -0.470 41.562 42.059 -0.044 0.000 0.903 351 L HN 0.252 nan 8.230 nan 0.000 0.435 352 I N -0.443 120.058 120.570 -0.114 0.000 2.315 352 I HA -0.178 3.992 4.170 0.000 0.000 0.248 352 I C 2.217 178.227 176.117 -0.177 0.000 1.117 352 I CA 1.296 62.502 61.300 -0.156 0.000 1.404 352 I CB -0.084 37.824 38.000 -0.154 0.000 1.071 352 I HN -0.117 nan 8.210 nan 0.000 0.419 353 V N 1.062 120.892 119.914 -0.140 0.000 2.343 353 V HA -0.300 3.820 4.120 0.000 0.000 0.247 353 V C 2.176 178.190 176.094 -0.134 0.000 1.051 353 V CA 2.363 64.577 62.300 -0.144 0.000 1.036 353 V CB -1.183 30.591 31.823 -0.082 0.000 0.654 353 V HN 0.497 nan 8.190 nan 0.000 0.451 354 N N -0.170 118.488 118.700 -0.071 0.000 2.069 354 N HA -0.197 4.543 4.740 0.000 0.000 0.191 354 N C 1.847 177.283 175.510 -0.124 0.000 1.031 354 N CA 1.452 54.476 53.050 -0.044 0.000 0.852 354 N CB -0.134 38.348 38.487 -0.010 0.000 1.018 354 N HN 0.433 nan 8.380 nan 0.000 0.423 355 E N 0.722 120.822 120.200 -0.167 0.000 2.110 355 E HA -0.114 4.236 4.350 0.000 0.000 0.193 355 E C 2.067 178.478 176.600 -0.314 0.000 0.988 355 E CA 0.701 56.974 56.400 -0.211 0.000 0.804 355 E CB -0.185 29.382 29.700 -0.222 0.000 0.745 355 E HN 0.514 nan 8.360 nan 0.000 0.458 356 I N 0.829 121.144 120.570 -0.426 0.000 2.252 356 I HA -0.254 3.916 4.170 0.000 0.000 0.245 356 I C 2.432 178.092 176.117 -0.762 0.000 1.102 356 I CA 0.820 61.709 61.300 -0.685 0.000 1.385 356 I CB -0.289 37.239 38.000 -0.787 0.000 1.064 356 I HN 0.043 nan 8.210 nan 0.000 0.414 357 L N 0.645 121.575 121.223 -0.489 0.000 2.046 357 L HA -0.222 4.118 4.340 0.000 0.000 0.208 357 L C 2.636 179.444 176.870 -0.104 0.000 1.077 357 L CA 1.407 56.097 54.840 -0.251 0.000 0.747 357 L CB -0.654 41.351 42.059 -0.089 0.000 0.896 357 L HN 0.245 nan 8.230 nan 0.000 0.432 358 K N 0.496 120.820 120.400 -0.127 0.000 2.097 358 K HA -0.264 4.056 4.320 0.000 0.000 0.206 358 K C 2.051 178.626 176.600 -0.043 0.000 1.049 358 K CA 1.741 57.987 56.287 -0.067 0.000 0.933 358 K CB 0.102 32.553 32.500 -0.082 0.000 0.717 358 K HN 0.116 nan 8.250 nan 0.000 0.442 359 E N -0.106 120.028 120.200 -0.109 0.000 2.072 359 E HA -0.165 4.185 4.350 0.000 0.000 0.191 359 E C 1.562 178.255 176.600 0.156 0.000 0.985 359 E CA 1.402 57.781 56.400 -0.035 0.000 0.801 359 E CB -0.207 29.411 29.700 -0.136 0.000 0.750 359 E HN 0.357 nan 8.360 nan 0.000 0.452 360 W N 1.266 122.576 121.300 0.017 0.000 2.358 360 W HA -0.043 4.617 4.660 0.000 0.000 0.303 360 W C 1.967 178.497 176.519 0.019 0.000 1.208 360 W CA 1.112 58.488 57.345 0.052 0.000 1.274 360 W CB -0.767 28.734 29.460 0.069 0.000 1.138 360 W HN 0.185 nan 8.180 nan 0.000 0.515 361 K N -0.061 120.472 120.400 0.222 0.000 2.147 361 K HA -0.163 4.157 4.320 0.000 0.000 0.205 361 K C 2.086 178.735 176.600 0.082 0.000 1.049 361 K CA 1.251 57.607 56.287 0.114 0.000 0.936 361 K CB -0.340 32.200 32.500 0.065 0.000 0.722 361 K HN 0.030 nan 8.250 nan 0.000 0.446 362 R N 1.328 121.878 120.500 0.083 0.000 2.096 362 R HA -0.091 4.250 4.340 0.000 0.000 0.235 362 R C 2.062 178.405 176.300 0.073 0.000 1.127 362 R CA 1.182 57.318 56.100 0.061 0.000 0.968 362 R CB -0.125 30.205 30.300 0.050 0.000 0.861 362 R HN 0.148 nan 8.270 nan 0.000 0.440 363 I N 0.624 121.260 120.570 0.110 0.000 2.286 363 I HA -0.231 3.939 4.170 0.000 0.000 0.245 363 I C 2.192 178.351 176.117 0.069 0.000 1.104 363 I CA 1.267 62.628 61.300 0.102 0.000 1.397 363 I CB -0.217 37.871 38.000 0.148 0.000 1.072 363 I HN 0.145 nan 8.210 nan 0.000 0.417 364 K N 0.688 121.125 120.400 0.062 0.000 2.147 364 K HA -0.143 4.177 4.320 0.000 0.000 0.205 364 K C 2.084 178.696 176.600 0.021 0.000 1.049 364 K CA 1.787 58.089 56.287 0.026 0.000 0.936 364 K CB -0.177 32.329 32.500 0.010 0.000 0.722 364 K HN 0.373 nan 8.250 nan 0.000 0.446 365 S N -0.729 114.988 115.700 0.028 0.000 2.603 365 S HA 0.073 4.543 4.470 0.000 0.000 0.220 365 S C 1.368 175.980 174.600 0.019 0.000 0.967 365 S CA 0.530 58.741 58.200 0.018 0.000 0.920 365 S CB 0.233 63.444 63.200 0.018 0.000 0.773 365 S HN 0.444 nan 8.310 nan 0.000 0.529 366 G N 0.956 109.772 108.800 0.027 0.000 2.184 366 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 366 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 366 G C 0.207 175.122 174.900 0.025 0.000 0.975 366 G CA 0.323 45.438 45.100 0.025 0.000 0.642 366 G HN 0.515 nan 8.290 nan 0.000 0.536 367 K N 1.167 121.583 120.400 0.026 0.000 2.715 367 K HA 0.476 4.796 4.320 0.000 0.000 0.248 367 K C 0.807 177.424 176.600 0.029 0.000 1.276 367 K CA 0.223 56.524 56.287 0.023 0.000 1.209 367 K CB -0.664 31.849 32.500 0.020 0.000 1.509 367 K HN 0.733 nan 8.250 nan 0.000 0.261 368 I N -2.540 118.048 120.570 0.029 0.000 2.647 368 I HA 0.511 4.681 4.170 0.000 0.000 0.295 368 I C 0.010 176.141 176.117 0.024 0.000 1.078 368 I CA -1.136 60.183 61.300 0.032 0.000 1.048 368 I CB 2.259 40.283 38.000 0.042 0.000 1.239 368 I HN 0.046 nan 8.210 nan 0.000 0.421 369 S N 1.992 117.705 115.700 0.023 0.000 2.632 369 S HA 0.267 4.737 4.470 0.000 0.000 0.267 369 S C 0.345 174.954 174.600 0.016 0.000 1.276 369 S CA -0.376 57.835 58.200 0.018 0.000 0.998 369 S CB 1.501 64.711 63.200 0.017 0.000 0.953 369 S HN 0.699 nan 8.310 nan 0.000 0.547 370 D N 1.318 121.726 120.400 0.012 0.000 2.144 370 D HA -0.005 4.635 4.640 0.000 0.000 0.199 370 D C 2.202 178.507 176.300 0.009 0.000 0.984 370 D CA 1.716 55.721 54.000 0.009 0.000 0.834 370 D CB -0.883 39.921 40.800 0.007 0.000 0.955 370 D HN 0.685 nan 8.370 nan 0.000 0.465 371 A N 1.565 124.392 122.820 0.011 0.000 1.865 371 A HA -0.242 4.078 4.320 0.000 0.000 0.217 371 A C 2.057 179.650 177.584 0.015 0.000 1.191 371 A CA 2.060 54.104 52.037 0.013 0.000 0.623 371 A CB -0.742 18.267 19.000 0.015 0.000 0.826 371 A HN 0.461 nan 8.150 nan 0.000 0.444 372 E N -0.397 119.815 120.200 0.020 0.000 2.268 372 E HA -0.073 4.277 4.350 0.000 0.000 0.195 372 E C 1.649 178.261 176.600 0.020 0.000 0.995 372 E CA 1.234 57.649 56.400 0.025 0.000 0.836 372 E CB -0.424 29.297 29.700 0.034 0.000 0.763 372 E HN 0.309 nan 8.360 nan 0.000 0.491 373 V N 1.906 121.828 119.914 0.014 0.000 2.379 373 V HA -0.232 3.888 4.120 0.000 0.000 0.245 373 V C 1.801 177.891 176.094 -0.008 0.000 1.044 373 V CA 2.179 64.482 62.300 0.004 0.000 1.036 373 V CB -0.703 31.121 31.823 0.002 0.000 0.664 373 V HN 0.329 nan 8.190 nan 0.000 0.453 374 N N -0.519 118.178 118.700 -0.006 0.000 2.244 374 N HA -0.142 4.598 4.740 0.000 0.000 0.183 374 N C 2.085 177.588 175.510 -0.011 0.000 1.016 374 N CA 0.697 53.739 53.050 -0.014 0.000 0.866 374 N CB -0.114 38.369 38.487 -0.007 0.000 0.980 374 N HN 0.290 nan 8.380 nan 0.000 0.430 375 R N 1.129 121.630 120.500 0.001 0.000 2.070 375 R HA -0.084 4.256 4.340 0.000 0.000 0.233 375 R C 2.132 178.434 176.300 0.003 0.000 1.137 375 R CA 1.493 57.598 56.100 0.008 0.000 0.945 375 R CB -0.353 29.958 30.300 0.018 0.000 0.845 375 R HN 0.198 nan 8.270 nan 0.000 0.430 376 A N 1.550 124.372 122.820 0.003 0.000 1.908 376 A HA -0.193 4.127 4.320 0.000 0.000 0.218 376 A C 2.042 179.613 177.584 -0.022 0.000 1.181 376 A CA 1.697 53.733 52.037 -0.001 0.000 0.627 376 A CB -0.352 18.650 19.000 0.003 0.000 0.818 376 A HN 0.342 nan 8.150 nan 0.000 0.445 377 K N -0.385 119.991 120.400 -0.040 0.000 2.097 377 K HA -0.029 4.291 4.320 0.000 0.000 0.205 377 K C 2.304 178.856 176.600 -0.080 0.000 1.050 377 K CA 1.051 57.293 56.287 -0.075 0.000 0.938 377 K CB -0.317 32.124 32.500 -0.099 0.000 0.718 377 K HN 0.451 nan 8.250 nan 0.000 0.442 378 A N 1.677 124.467 122.820 -0.050 0.000 1.873 378 A HA -0.221 4.099 4.320 0.000 0.000 0.215 378 A C 2.214 179.791 177.584 -0.013 0.000 1.186 378 A CA 1.321 53.340 52.037 -0.031 0.000 0.616 378 A CB -0.514 18.482 19.000 -0.006 0.000 0.823 378 A HN 0.329 nan 8.150 nan 0.000 0.442 379 Q N -0.837 118.960 119.800 -0.005 0.000 2.030 379 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 379 Q C 2.050 178.054 176.000 0.006 0.000 0.986 379 Q CA 1.923 57.730 55.803 0.007 0.000 0.843 379 Q CB -0.289 28.456 28.738 0.013 0.000 0.904 379 Q HN 0.509 nan 8.270 nan 0.000 0.420 380 L N 1.319 122.539 121.223 -0.006 0.000 2.012 380 L HA -0.212 4.128 4.340 0.000 0.000 0.210 380 L C 2.090 178.961 176.870 0.002 0.000 1.073 380 L CA 1.966 56.807 54.840 0.001 0.000 0.748 380 L CB -0.438 41.613 42.059 -0.013 0.000 0.891 380 L HN 0.119 nan 8.230 nan 0.000 0.431 381 K N -0.768 119.608 120.400 -0.040 0.000 2.032 381 K HA -0.174 4.146 4.320 0.000 0.000 0.209 381 K C 2.079 178.699 176.600 0.034 0.000 1.048 381 K CA 1.494 57.756 56.287 -0.041 0.000 0.927 381 K CB -0.443 31.993 32.500 -0.106 0.000 0.712 381 K HN 0.509 nan 8.250 nan 0.000 0.441 382 A N 1.491 124.331 122.820 0.033 0.000 1.858 382 A HA -0.155 4.165 4.320 0.000 0.000 0.216 382 A C 2.396 180.007 177.584 0.045 0.000 1.190 382 A CA 1.985 54.049 52.037 0.045 0.000 0.617 382 A CB -0.863 18.158 19.000 0.034 0.000 0.827 382 A HN 0.354 nan 8.150 nan 0.000 0.443 383 A N -0.499 122.346 122.820 0.041 0.000 1.940 383 A HA -0.061 4.259 4.320 0.000 0.000 0.219 383 A C 2.145 179.768 177.584 0.065 0.000 1.176 383 A CA 1.678 53.743 52.037 0.047 0.000 0.631 383 A CB -0.556 18.471 19.000 0.044 0.000 0.814 383 A HN 0.494 nan 8.150 nan 0.000 0.446 384 L N -1.650 119.622 121.223 0.082 0.000 2.249 384 L HA 0.059 4.399 4.340 0.000 0.000 0.207 384 L C 2.172 179.098 176.870 0.093 0.000 1.090 384 L CA 0.557 55.464 54.840 0.112 0.000 0.802 384 L CB -0.203 41.952 42.059 0.160 0.000 0.947 384 L HN 0.316 nan 8.230 nan 0.000 0.453 385 L N -1.462 119.811 121.223 0.084 0.000 2.467 385 L HA 0.078 4.418 4.340 0.000 0.000 0.213 385 L C 2.086 178.991 176.870 0.058 0.000 1.053 385 L CA 0.114 55.002 54.840 0.080 0.000 0.847 385 L CB -0.045 42.083 42.059 0.116 0.000 1.075 385 L HN 0.099 nan 8.230 nan 0.000 0.479 386 L N 0.112 121.368 121.223 0.054 0.000 2.376 386 L HA -0.059 4.281 4.340 0.000 0.000 0.219 386 L C 2.543 179.429 176.870 0.027 0.000 1.133 386 L CA 1.054 55.916 54.840 0.037 0.000 0.816 386 L CB -0.448 41.633 42.059 0.036 0.000 0.933 386 L HN 0.349 nan 8.230 nan 0.000 0.449 387 S N -0.432 115.286 115.700 0.031 0.000 2.489 387 S HA 0.014 4.484 4.470 0.000 0.000 0.228 387 S C 1.163 175.773 174.600 0.017 0.000 0.995 387 S CA 0.074 58.287 58.200 0.022 0.000 0.934 387 S CB -0.376 62.840 63.200 0.027 0.000 0.771 387 S HN 0.328 nan 8.310 nan 0.000 0.522 388 L N 2.533 123.769 121.223 0.021 0.000 2.416 388 L HA 0.231 4.571 4.340 0.000 0.000 0.243 388 L C 1.114 177.987 176.870 0.004 0.000 1.373 388 L CA -0.264 54.584 54.840 0.013 0.000 1.227 388 L CB -0.232 41.837 42.059 0.017 0.000 1.428 388 L HN 0.199 nan 8.230 nan 0.000 0.425 389 D N 0.985 121.386 120.400 0.001 0.000 2.429 389 D HA 0.049 4.689 4.640 0.000 0.000 0.242 389 D C 1.147 177.442 176.300 -0.009 0.000 1.076 389 D CA 0.759 54.757 54.000 -0.004 0.000 0.955 389 D CB 0.342 41.140 40.800 -0.003 0.000 1.076 389 D HN 0.338 nan 8.370 nan 0.000 0.448 390 G N -0.436 108.360 108.800 -0.007 0.000 2.588 390 G HA2 0.276 4.236 3.960 0.000 0.000 0.281 390 G HA3 0.276 4.236 3.960 0.000 0.000 0.281 390 G C 1.112 176.010 174.900 -0.003 0.000 1.236 390 G CA 0.565 45.662 45.100 -0.006 0.000 0.969 390 G HN 0.254 nan 8.290 nan 0.000 0.504 391 S N -1.231 114.472 115.700 0.004 0.000 2.383 391 S HA -0.143 4.327 4.470 0.000 0.000 0.227 391 S C 2.129 176.745 174.600 0.026 0.000 1.026 391 S CA 2.018 60.226 58.200 0.014 0.000 0.981 391 S CB -0.671 62.545 63.200 0.027 0.000 0.818 391 S HN 0.486 nan 8.310 nan 0.000 0.472 392 T N 2.882 117.454 114.554 0.029 0.000 2.674 392 T HA 0.031 4.381 4.350 0.000 0.000 0.265 392 T C 2.237 176.926 174.700 -0.018 0.000 1.039 392 T CA 1.593 63.703 62.100 0.016 0.000 1.150 392 T CB -0.919 67.966 68.868 0.029 0.000 0.864 392 T HN 0.646 nan 8.240 nan 0.000 0.427 393 A N 0.753 123.565 122.820 -0.013 0.000 1.972 393 A HA 0.002 4.322 4.320 0.000 0.000 0.219 393 A C 2.285 179.863 177.584 -0.011 0.000 1.169 393 A CA 1.135 53.162 52.037 -0.017 0.000 0.635 393 A CB -0.739 18.255 19.000 -0.010 0.000 0.810 393 A HN 0.542 nan 8.150 nan 0.000 0.446 394 I N -0.863 119.703 120.570 -0.007 0.000 2.286 394 I HA -0.169 4.001 4.170 0.000 0.000 0.245 394 I C 2.319 178.425 176.117 -0.018 0.000 1.104 394 I CA 0.840 62.133 61.300 -0.012 0.000 1.397 394 I CB -0.274 37.720 38.000 -0.010 0.000 1.072 394 I HN 0.137 nan 8.210 nan 0.000 0.417 395 V N 1.096 121.015 119.914 0.009 0.000 2.332 395 V HA -0.291 3.830 4.120 0.000 0.000 0.248 395 V C 2.569 178.681 176.094 0.030 0.000 1.055 395 V CA 2.218 64.538 62.300 0.034 0.000 1.038 395 V CB -0.621 31.270 31.823 0.113 0.000 0.651 395 V HN 0.474 nan 8.190 nan 0.000 0.450 396 E N 0.971 121.205 120.200 0.056 0.000 2.085 396 E HA -0.281 4.069 4.350 0.000 0.000 0.194 396 E C 1.777 178.356 176.600 -0.034 0.000 0.994 396 E CA 2.181 58.637 56.400 0.093 0.000 0.801 396 E CB -0.498 29.216 29.700 0.023 0.000 0.743 396 E HN 0.671 nan 8.360 nan 0.000 0.453 397 D N -0.769 119.590 120.400 -0.069 0.000 2.123 397 D HA -0.044 4.596 4.640 0.000 0.000 0.200 397 D C 1.989 178.177 176.300 -0.187 0.000 0.976 397 D CA 1.321 55.257 54.000 -0.107 0.000 0.831 397 D CB -0.109 40.659 40.800 -0.052 0.000 0.974 397 D HN 0.339 nan 8.370 nan 0.000 0.469 398 I N 0.317 120.772 120.570 -0.191 0.000 2.113 398 I HA -0.127 4.043 4.170 0.000 0.000 0.238 398 I C 2.557 178.415 176.117 -0.432 0.000 1.070 398 I CA 1.379 62.535 61.300 -0.240 0.000 1.332 398 I CB -0.803 37.089 38.000 -0.180 0.000 1.044 398 I HN 0.139 nan 8.210 nan 0.000 0.402 399 G N 0.576 108.923 108.800 -0.756 0.000 2.514 399 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 399 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 399 G C 1.805 176.096 174.900 -1.015 0.000 1.198 399 G CA 0.730 44.885 45.100 -1.576 0.000 0.780 399 G HN 0.220 nan 8.290 nan 0.000 0.565 400 R N 0.226 120.338 120.500 -0.646 0.000 2.091 400 R HA -0.081 4.260 4.340 0.000 0.000 0.238 400 R C 2.678 178.704 176.300 -0.457 0.000 1.136 400 R CA 1.821 57.703 56.100 -0.363 0.000 0.959 400 R CB -0.423 29.715 30.300 -0.270 0.000 0.856 400 R HN 0.502 nan 8.270 nan 0.000 0.437 401 Q N -0.413 119.136 119.800 -0.418 0.000 2.079 401 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 401 Q C 2.185 178.018 176.000 -0.278 0.000 0.974 401 Q CA 1.570 57.155 55.803 -0.364 0.000 0.840 401 Q CB 0.111 28.700 28.738 -0.248 0.000 0.898 401 Q HN 0.189 nan 8.270 nan 0.000 0.430 402 V N 0.017 119.772 119.914 -0.264 0.000 2.307 402 V HA -0.186 3.934 4.120 0.000 0.000 0.245 402 V C 2.119 178.113 176.094 -0.167 0.000 1.045 402 V CA 1.352 63.536 62.300 -0.194 0.000 1.024 402 V CB -0.304 31.403 31.823 -0.194 0.000 0.651 402 V HN 0.212 nan 8.190 nan 0.000 0.449 403 V N 0.847 120.644 119.914 -0.196 0.000 2.759 403 V HA -0.156 3.964 4.120 0.000 0.000 0.256 403 V C 2.353 178.403 176.094 -0.074 0.000 1.080 403 V CA 2.416 64.654 62.300 -0.102 0.000 1.101 403 V CB -0.170 31.629 31.823 -0.039 0.000 0.698 403 V HN 0.859 nan 8.190 nan 0.000 0.477 404 T N -6.480 107.986 114.554 -0.146 0.000 3.001 404 T HA 0.085 4.435 4.350 0.000 0.000 0.251 404 T C 1.358 176.023 174.700 -0.059 0.000 1.040 404 T CA 0.876 62.916 62.100 -0.101 0.000 0.985 404 T CB 0.668 69.358 68.868 -0.297 0.000 1.011 404 T HN 0.317 nan 8.240 nan 0.000 0.509 405 T N -0.387 114.108 114.554 -0.099 0.000 2.992 405 T HA 0.480 4.830 4.350 0.000 0.000 0.255 405 T C 1.445 176.120 174.700 -0.041 0.000 0.938 405 T CA 0.601 62.669 62.100 -0.054 0.000 0.895 405 T CB 0.205 69.017 68.868 -0.092 0.000 1.221 405 T HN 0.632 nan 8.240 nan 0.000 0.512 406 G N 2.615 111.378 108.800 -0.062 0.000 2.175 406 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 406 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 406 G C 0.010 174.879 174.900 -0.051 0.000 0.982 406 G CA 0.668 45.740 45.100 -0.047 0.000 0.641 406 G HN 0.745 nan 8.290 nan 0.000 0.527 407 K N -1.797 118.564 120.400 -0.065 0.000 2.578 407 K HA 0.791 5.111 4.320 0.000 0.000 0.287 407 K C -1.147 175.407 176.600 -0.076 0.000 1.010 407 K CA -1.357 54.895 56.287 -0.058 0.000 0.889 407 K CB 1.392 33.874 32.500 -0.031 0.000 1.514 407 K HN 0.050 nan 8.250 nan 0.000 0.424 408 R N 1.925 122.387 120.500 -0.063 0.000 2.388 408 R HA 0.363 4.703 4.340 0.000 0.000 0.314 408 R C -1.000 175.286 176.300 -0.024 0.000 0.959 408 R CA -0.640 55.422 56.100 -0.064 0.000 0.851 408 R CB 0.829 31.082 30.300 -0.079 0.000 1.168 408 R HN 0.709 nan 8.270 nan 0.000 0.472 409 L N 3.284 124.510 121.223 0.005 0.000 2.410 409 L HA 0.114 4.454 4.340 0.000 0.000 0.273 409 L C 1.168 178.055 176.870 0.028 0.000 1.152 409 L CA 0.063 54.926 54.840 0.039 0.000 0.855 409 L CB 0.957 43.079 42.059 0.105 0.000 1.129 409 L HN 0.663 nan 8.230 nan 0.000 0.463 410 S N 3.064 118.775 115.700 0.019 0.000 2.600 410 S HA 0.241 4.711 4.470 0.000 0.000 0.265 410 S C -1.829 172.787 174.600 0.028 0.000 1.325 410 S CA -1.108 57.099 58.200 0.012 0.000 1.002 410 S CB 1.023 64.224 63.200 0.002 0.000 0.921 410 S HN 0.402 nan 8.310 nan 0.000 0.554 411 P HA -0.096 nan 4.420 nan 0.000 0.216 411 P C 1.084 178.420 177.300 0.060 0.000 1.153 411 P CA 1.349 64.475 63.100 0.044 0.000 0.858 411 P CB -0.024 31.690 31.700 0.024 0.000 0.789 412 E N -0.271 119.943 120.200 0.024 0.000 2.110 412 E HA -0.180 4.170 4.350 0.000 0.000 0.193 412 E C 1.920 178.559 176.600 0.064 0.000 0.988 412 E CA 1.218 57.631 56.400 0.021 0.000 0.804 412 E CB -0.812 28.874 29.700 -0.022 0.000 0.745 412 E HN 0.435 nan 8.360 nan 0.000 0.458 413 E N 0.015 120.237 120.200 0.037 0.000 2.072 413 E HA -0.116 4.234 4.350 0.000 0.000 0.191 413 E C 2.065 178.655 176.600 -0.016 0.000 0.985 413 E CA 1.060 57.473 56.400 0.023 0.000 0.801 413 E CB 0.013 29.728 29.700 0.024 0.000 0.750 413 E HN 0.063 nan 8.360 nan 0.000 0.452 414 V N 1.108 121.014 119.914 -0.013 0.000 2.343 414 V HA -0.242 3.878 4.120 0.000 0.000 0.247 414 V C 1.979 177.956 176.094 -0.195 0.000 1.051 414 V CA 1.654 63.868 62.300 -0.144 0.000 1.036 414 V CB -0.497 31.325 31.823 -0.002 0.000 0.654 414 V HN 0.234 nan 8.190 nan 0.000 0.451 415 F N 1.529 121.388 119.950 -0.151 0.000 2.091 415 F HA -0.254 4.273 4.527 0.000 0.000 0.299 415 F C 2.471 178.181 175.800 -0.150 0.000 1.103 415 F CA 2.389 60.313 58.000 -0.127 0.000 1.228 415 F CB -0.212 38.745 39.000 -0.073 0.000 0.984 415 F HN 0.179 nan 8.300 nan 0.000 0.477 416 E N 0.215 120.482 120.200 0.111 0.000 2.085 416 E HA -0.235 4.115 4.350 0.000 0.000 0.194 416 E C 2.115 178.627 176.600 -0.148 0.000 0.994 416 E CA 1.629 58.042 56.400 0.022 0.000 0.801 416 E CB -0.448 29.282 29.700 0.050 0.000 0.743 416 E HN 0.398 nan 8.360 nan 0.000 0.453 417 Q N -0.323 119.321 119.800 -0.260 0.000 2.181 417 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 417 Q C 2.288 178.046 176.000 -0.403 0.000 0.980 417 Q CA 1.320 56.903 55.803 -0.367 0.000 0.862 417 Q CB -0.250 28.049 28.738 -0.733 0.000 0.905 417 Q HN 0.296 nan 8.270 nan 0.000 0.429 418 V N 0.450 120.073 119.914 -0.484 0.000 2.379 418 V HA -0.159 3.961 4.120 0.000 0.000 0.243 418 V C 1.887 177.798 176.094 -0.305 0.000 1.035 418 V CA 1.585 63.666 62.300 -0.366 0.000 1.035 418 V CB -0.501 31.093 31.823 -0.381 0.000 0.673 418 V HN 0.241 nan 8.190 nan 0.000 0.457 419 D N 0.992 121.149 120.400 -0.404 0.000 2.228 419 D HA -0.236 4.404 4.640 0.000 0.000 0.203 419 D C 2.104 178.313 176.300 -0.151 0.000 0.988 419 D CA 1.422 55.233 54.000 -0.314 0.000 0.864 419 D CB -0.054 40.556 40.800 -0.317 0.000 0.928 419 D HN 0.621 nan 8.370 nan 0.000 0.469 420 K N -0.090 120.238 120.400 -0.120 0.000 2.459 420 K HA 0.026 4.346 4.320 0.000 0.000 0.193 420 K C 0.660 177.229 176.600 -0.052 0.000 1.030 420 K CA -0.026 56.224 56.287 -0.063 0.000 1.026 420 K CB -0.009 32.466 32.500 -0.041 0.000 0.809 420 K HN 0.162 nan 8.250 nan 0.000 0.504 421 I N 3.508 124.037 120.570 -0.069 0.000 2.752 421 I HA -0.085 4.085 4.170 0.000 0.000 0.287 421 I C 0.615 176.710 176.117 -0.037 0.000 1.188 421 I CA 0.313 61.585 61.300 -0.047 0.000 1.427 421 I CB 0.683 38.647 38.000 -0.059 0.000 1.365 421 I HN 0.310 nan 8.210 nan 0.000 0.585 422 T N 1.875 116.417 114.554 -0.021 0.000 2.930 422 T HA 0.279 4.629 4.350 0.000 0.000 0.290 422 T C 0.662 175.358 174.700 -0.005 0.000 1.052 422 T CA -1.003 61.089 62.100 -0.012 0.000 1.017 422 T CB 2.060 70.925 68.868 -0.005 0.000 1.137 422 T HN 0.634 nan 8.240 nan 0.000 0.511 423 K N 0.157 120.556 120.400 -0.000 0.000 2.103 423 K HA -0.212 4.108 4.320 0.000 0.000 0.207 423 K C 1.388 177.997 176.600 0.015 0.000 1.048 423 K CA 2.059 58.350 56.287 0.008 0.000 0.930 423 K CB -0.395 32.111 32.500 0.009 0.000 0.716 423 K HN 0.709 nan 8.250 nan 0.000 0.444 424 D N 0.753 121.161 120.400 0.013 0.000 2.117 424 D HA -0.142 4.498 4.640 0.000 0.000 0.198 424 D C 1.489 177.806 176.300 0.028 0.000 0.982 424 D CA 1.231 55.241 54.000 0.018 0.000 0.828 424 D CB 0.023 40.830 40.800 0.011 0.000 0.967 424 D HN 0.201 nan 8.370 nan 0.000 0.464 425 D N -0.113 120.302 120.400 0.025 0.000 2.133 425 D HA -0.154 4.486 4.640 0.000 0.000 0.195 425 D C 2.236 178.579 176.300 0.072 0.000 0.997 425 D CA 0.717 54.741 54.000 0.040 0.000 0.840 425 D CB -0.146 40.666 40.800 0.019 0.000 0.947 425 D HN 0.361 nan 8.370 nan 0.000 0.452 426 I N 0.751 121.347 120.570 0.044 0.000 2.202 426 I HA -0.216 3.954 4.170 0.000 0.000 0.242 426 I C 2.503 178.688 176.117 0.113 0.000 1.091 426 I CA 0.656 61.992 61.300 0.060 0.000 1.368 426 I CB -0.132 37.879 38.000 0.018 0.000 1.058 426 I HN -0.065 nan 8.210 nan 0.000 0.410 427 I N -0.175 120.438 120.570 0.072 0.000 2.163 427 I HA -0.331 3.839 4.170 0.000 0.000 0.243 427 I C 2.643 178.796 176.117 0.060 0.000 1.085 427 I CA 1.189 62.524 61.300 0.059 0.000 1.347 427 I CB -0.355 37.667 38.000 0.036 0.000 1.044 427 I HN 0.239 nan 8.210 nan 0.000 0.408 428 M N -0.307 119.330 119.600 0.063 0.000 2.082 428 M HA -0.293 4.187 4.480 0.000 0.000 0.258 428 M C 2.223 178.563 176.300 0.068 0.000 1.071 428 M CA 2.036 57.365 55.300 0.049 0.000 1.103 428 M CB -1.523 31.104 32.600 0.044 0.000 1.307 428 M HN 0.431 nan 8.290 nan 0.000 0.409 429 W N 0.641 121.898 121.300 -0.071 0.000 2.321 429 W HA -0.220 4.440 4.660 0.000 0.000 0.306 429 W C 2.446 178.869 176.519 -0.160 0.000 1.217 429 W CA 2.859 60.147 57.345 -0.096 0.000 1.257 429 W CB -0.333 29.046 29.460 -0.135 0.000 1.145 429 W HN 0.309 nan 8.180 nan 0.000 0.509 430 A N 0.216 123.094 122.820 0.097 0.000 1.898 430 A HA -0.235 4.085 4.320 0.000 0.000 0.216 430 A C 1.894 179.311 177.584 -0.279 0.000 1.181 430 A CA 1.794 53.740 52.037 -0.153 0.000 0.620 430 A CB -1.050 17.949 19.000 -0.001 0.000 0.819 430 A HN 0.438 nan 8.150 nan 0.000 0.442 431 N N -1.771 116.842 118.700 -0.144 0.000 2.309 431 N HA -0.150 4.590 4.740 0.000 0.000 0.182 431 N C 1.513 176.920 175.510 -0.171 0.000 1.018 431 N CA 1.572 54.544 53.050 -0.130 0.000 0.876 431 N CB -0.270 38.184 38.487 -0.055 0.000 0.972 431 N HN 0.717 nan 8.380 nan 0.000 0.434 432 Y N 1.601 121.684 120.300 -0.362 0.000 2.231 432 Y HA 0.102 4.652 4.550 0.000 0.000 0.294 432 Y C 2.048 177.632 175.900 -0.527 0.000 1.120 432 Y CA 1.145 59.008 58.100 -0.395 0.000 1.141 432 Y CB 0.068 38.288 38.460 -0.401 0.000 1.022 432 Y HN -0.168 nan 8.280 nan 0.000 0.523 433 R N 0.148 120.069 120.500 -0.964 0.000 2.210 433 R HA 0.184 4.524 4.340 0.000 0.000 0.203 433 R C 1.126 176.899 176.300 -0.878 0.000 1.010 433 R CA 0.711 56.116 56.100 -1.158 0.000 1.008 433 R CB -0.081 29.200 30.300 -1.698 0.000 0.923 433 R HN 0.399 nan 8.270 nan 0.000 0.469 434 L N 0.383 121.188 121.223 -0.697 0.000 2.910 434 L HA 0.279 4.619 4.340 0.000 0.000 0.252 434 L C -0.037 176.659 176.870 -0.289 0.000 1.195 434 L CA -0.189 54.360 54.840 -0.485 0.000 1.003 434 L CB 0.348 42.125 42.059 -0.469 0.000 1.328 434 L HN -0.109 nan 8.230 nan 0.000 0.540 435 Q N 1.042 120.657 119.800 -0.309 0.000 2.321 435 Q HA 0.331 4.671 4.340 0.000 0.000 0.270 435 Q C -0.254 175.617 176.000 -0.215 0.000 1.032 435 Q CA -0.323 55.358 55.803 -0.202 0.000 0.784 435 Q CB 1.048 29.689 28.738 -0.161 0.000 1.264 435 Q HN 0.122 nan 8.270 nan 0.000 0.448 436 N N 2.716 121.324 118.700 -0.153 0.000 2.725 436 N HA -0.177 4.563 4.740 0.000 0.000 0.251 436 N C -1.212 174.187 175.510 -0.185 0.000 1.031 436 N CA 0.956 53.924 53.050 -0.136 0.000 0.720 436 N CB -0.401 38.016 38.487 -0.115 0.000 0.930 436 N HN 0.509 nan 8.380 nan 0.000 0.543 437 K N 0.181 120.452 120.400 -0.214 0.000 2.385 437 K HA 0.529 4.849 4.320 0.000 0.000 0.248 437 K C -2.226 174.261 176.600 -0.187 0.000 0.955 437 K CA -1.542 54.582 56.287 -0.273 0.000 0.816 437 K CB 2.072 34.312 32.500 -0.435 0.000 1.250 437 K HN -0.076 nan 8.250 nan 0.000 0.434 438 P HA 0.138 nan 4.420 nan 0.000 0.271 438 P C -0.419 176.914 177.300 0.056 0.000 1.218 438 P CA -0.424 62.680 63.100 0.006 0.000 0.780 438 P CB 0.900 32.683 31.700 0.139 0.000 0.901 439 V N -0.259 119.779 119.914 0.205 0.000 2.876 439 V HA 0.810 4.930 4.120 0.000 0.000 0.312 439 V C -0.546 175.721 176.094 0.288 0.000 1.085 439 V CA -0.742 61.725 62.300 0.278 0.000 0.945 439 V CB 1.897 33.830 31.823 0.184 0.000 1.017 439 V HN 0.760 nan 8.190 nan 0.000 0.428 440 S N 5.860 121.731 115.700 0.285 0.000 2.566 440 S HA 0.894 5.365 4.470 0.000 0.000 0.298 440 S C -0.674 173.960 174.600 0.056 0.000 1.083 440 S CA -0.760 57.472 58.200 0.053 0.000 0.978 440 S CB 2.047 65.136 63.200 -0.184 0.000 1.073 440 S HN 1.441 nan 8.310 nan 0.000 0.491 441 M N 2.053 121.628 119.600 -0.042 0.000 2.520 441 M HA 0.606 5.086 4.480 0.000 0.000 0.283 441 M C -2.412 173.776 176.300 -0.187 0.000 1.237 441 M CA -0.620 54.639 55.300 -0.069 0.000 0.885 441 M CB 2.129 34.694 32.600 -0.058 0.000 1.727 441 M HN 0.692 nan 8.290 nan 0.000 0.468 442 V N 2.325 122.140 119.914 -0.165 0.000 2.760 442 V HA 0.896 5.016 4.120 0.000 0.000 0.309 442 V C -0.813 175.185 176.094 -0.160 0.000 1.077 442 V CA -0.699 61.478 62.300 -0.205 0.000 0.910 442 V CB 1.746 33.489 31.823 -0.133 0.000 1.008 442 V HN 0.954 nan 8.190 nan 0.000 0.424 443 A N 4.430 127.145 122.820 -0.175 0.000 2.374 443 A HA 0.921 5.241 4.320 0.000 0.000 0.305 443 A C -1.517 176.060 177.584 -0.012 0.000 1.053 443 A CA -0.504 51.512 52.037 -0.036 0.000 0.726 443 A CB 1.557 20.604 19.000 0.078 0.000 1.229 443 A HN 0.968 nan 8.150 nan 0.000 0.431 444 L N 2.858 124.089 121.223 0.013 0.000 2.356 444 L HA 0.845 5.185 4.340 0.000 0.000 0.277 444 L C 0.434 177.301 176.870 -0.006 0.000 0.996 444 L CA 1.429 56.257 54.840 -0.019 0.000 0.822 444 L CB 1.387 43.417 42.059 -0.048 0.000 1.256 444 L HN 1.931 nan 8.230 nan 0.000 0.413 445 G N 3.899 112.678 108.800 -0.035 0.000 2.348 445 G HA2 -0.188 3.772 3.960 0.000 0.000 0.199 445 G HA3 -0.188 3.772 3.960 0.000 0.000 0.199 445 G C -0.853 174.034 174.900 -0.022 0.000 1.235 445 G CA -0.196 44.879 45.100 -0.043 0.000 1.264 445 G HN 0.862 nan 8.290 nan 0.000 0.543 446 N N 1.527 120.214 118.700 -0.021 0.000 2.508 446 N HA 0.339 5.079 4.740 0.000 0.000 0.253 446 N C 1.375 176.877 175.510 -0.012 0.000 1.145 446 N CA 1.092 54.129 53.050 -0.022 0.000 0.973 446 N CB 0.820 39.291 38.487 -0.026 0.000 1.305 446 N HN 0.769 nan 8.380 nan 0.000 0.506 447 T N 0.452 115.002 114.554 -0.007 0.000 3.118 447 T HA -0.073 4.277 4.350 0.000 0.000 0.260 447 T C 1.662 176.305 174.700 -0.094 0.000 1.139 447 T CA 1.284 63.387 62.100 0.004 0.000 1.085 447 T CB -0.147 68.752 68.868 0.053 0.000 0.934 447 T HN 0.485 nan 8.240 nan 0.000 0.518 448 S N -0.178 115.466 115.700 -0.093 0.000 2.442 448 S HA -0.090 4.380 4.470 0.000 0.000 0.236 448 S C 2.082 176.612 174.600 -0.116 0.000 1.007 448 S CA 1.586 59.715 58.200 -0.119 0.000 0.965 448 S CB -0.955 62.194 63.200 -0.085 0.000 0.773 448 S HN 0.531 nan 8.310 nan 0.000 0.504 449 T N 0.908 115.411 114.554 -0.085 0.000 3.060 449 T HA 0.292 4.642 4.350 0.000 0.000 0.249 449 T C 0.205 174.851 174.700 -0.090 0.000 1.079 449 T CA -0.177 61.875 62.100 -0.080 0.000 1.013 449 T CB -0.336 68.503 68.868 -0.047 0.000 0.975 449 T HN 0.200 nan 8.240 nan 0.000 0.518 450 V N 5.551 125.425 119.914 -0.067 0.000 2.488 450 V HA 0.355 4.475 4.120 0.000 0.000 0.277 450 V C -1.807 174.262 176.094 -0.041 0.000 1.046 450 V CA -1.745 60.555 62.300 -0.000 0.000 0.986 450 V CB 0.821 32.760 31.823 0.193 0.000 0.989 450 V HN 0.400 nan 8.190 nan 0.000 0.475 451 P HA 0.125 nan 4.420 nan 0.000 0.276 451 P C -0.229 177.123 177.300 0.086 0.000 1.244 451 P CA -0.561 62.402 63.100 -0.229 0.000 0.801 451 P CB 0.748 32.014 31.700 -0.723 0.000 1.006 452 N N 0.552 119.324 118.700 0.120 0.000 2.340 452 N HA -0.031 4.709 4.740 0.000 0.000 0.236 452 N C 1.210 176.875 175.510 0.259 0.000 1.296 452 N CA -0.018 53.200 53.050 0.279 0.000 0.896 452 N CB 0.775 39.388 38.487 0.209 0.000 1.127 452 N HN 0.012 nan 8.380 nan 0.000 0.442 453 V N 1.640 121.679 119.914 0.208 0.000 2.453 453 V HA -0.188 3.932 4.120 0.000 0.000 0.247 453 V C 2.334 178.520 176.094 0.153 0.000 1.048 453 V CA 2.111 64.502 62.300 0.151 0.000 1.049 453 V CB -0.634 31.245 31.823 0.093 0.000 0.672 453 V HN 0.863 nan 8.190 nan 0.000 0.457 454 S N -0.718 115.070 115.700 0.146 0.000 2.428 454 S HA -0.234 4.236 4.470 0.000 0.000 0.230 454 S C 1.962 176.632 174.600 0.116 0.000 1.014 454 S CA 1.360 59.624 58.200 0.107 0.000 0.957 454 S CB -0.694 62.558 63.200 0.086 0.000 0.784 454 S HN 0.642 nan 8.310 nan 0.000 0.499 455 Y N 2.492 122.822 120.300 0.051 0.000 2.114 455 Y HA -0.025 4.525 4.550 0.000 0.000 0.284 455 Y C 1.948 177.871 175.900 0.037 0.000 1.143 455 Y CA 1.339 59.462 58.100 0.038 0.000 1.135 455 Y CB -0.560 37.925 38.460 0.042 0.000 0.980 455 Y HN 0.218 nan 8.280 nan 0.000 0.499 456 I N 0.418 121.198 120.570 0.350 0.000 2.163 456 I HA -0.338 3.832 4.170 0.000 0.000 0.243 456 I C 2.268 178.445 176.117 0.100 0.000 1.085 456 I CA 2.028 63.471 61.300 0.239 0.000 1.347 456 I CB -0.476 37.656 38.000 0.219 0.000 1.044 456 I HN 0.344 nan 8.210 nan 0.000 0.408 457 E N 0.251 120.498 120.200 0.079 0.000 2.150 457 E HA -0.265 4.085 4.350 0.000 0.000 0.193 457 E C 2.021 178.611 176.600 -0.017 0.000 0.985 457 E CA 1.060 57.481 56.400 0.035 0.000 0.814 457 E CB -0.102 29.617 29.700 0.032 0.000 0.752 457 E HN 0.519 nan 8.360 nan 0.000 0.466 458 E N 1.232 121.397 120.200 -0.059 0.000 2.031 458 E HA -0.200 4.150 4.350 0.000 0.000 0.193 458 E C 1.856 178.380 176.600 -0.126 0.000 0.994 458 E CA 1.011 57.348 56.400 -0.106 0.000 0.800 458 E CB 0.242 29.843 29.700 -0.164 0.000 0.752 458 E HN -0.060 nan 8.360 nan 0.000 0.447 459 K N 0.512 120.799 120.400 -0.189 0.000 2.097 459 K HA -0.158 4.162 4.320 0.000 0.000 0.206 459 K C 2.224 178.794 176.600 -0.051 0.000 1.049 459 K CA 0.659 56.854 56.287 -0.152 0.000 0.933 459 K CB -0.597 31.788 32.500 -0.191 0.000 0.717 459 K HN 0.217 nan 8.250 nan 0.000 0.442 460 L N 2.129 123.350 121.223 -0.003 0.000 2.027 460 L HA -0.095 4.245 4.340 0.000 0.000 0.206 460 L C 1.443 178.322 176.870 0.014 0.000 1.074 460 L CA 1.796 56.667 54.840 0.052 0.000 0.745 460 L CB -0.600 41.528 42.059 0.116 0.000 0.898 460 L HN 0.123 nan 8.230 nan 0.000 0.433 461 N N -0.560 118.131 118.700 -0.016 0.000 2.409 461 N HA -0.084 4.656 4.740 0.000 0.000 0.179 461 N C 0.840 176.328 175.510 -0.036 0.000 1.032 461 N CA 0.185 53.214 53.050 -0.035 0.000 0.898 461 N CB -0.136 38.324 38.487 -0.045 0.000 0.971 461 N HN 0.565 nan 8.380 nan 0.000 0.441 462 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 462 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 462 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 462 Q CB 0.000 28.701 28.738 -0.063 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481