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 2iua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSTYSLEQ LADFLKVEFQ GNGATLLSGV EEIEEAKTAH ITFLDNEKYA DATA SEQUENCE KHLKSSEAGA IIISRTQFQK YRDLNKNFLI TSESPSLVFQ KCLELFITPV DATA SEQUENCE DSGFPGIHPT AVIHPTAIIE DHVCIEPYAV VCQHAHVGSA CHIGSGSVIG DATA SEQUENCE AYSTVGEHSY IHPRVVIRER VSIGKRVIIQ PGAVIGSCGF GYVTSAFGQH DATA SEQUENCE KHLKHLGKVI IEDDVEIGAN TTIDRGRFKH SVVREGSKID NLVQIAHQVE DATA SEQUENCE VGQHSMIVAQ AGIAGSTKIG NHVIIGGQAG ITGHICIADH VIMMAQTGVT DATA SEQUENCE KSITSPGIYG GAPARPYQEI HRQVAKVRNL PRLEERIAAL EKLVQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 S N 1.284 117.013 115.700 0.048 0.000 2.720 2 S HA 0.291 4.761 4.470 -0.000 0.000 0.278 2 S C 0.432 175.089 174.600 0.095 0.000 1.172 2 S CA -0.207 58.051 58.200 0.097 0.000 1.019 2 S CB 1.876 65.153 63.200 0.128 0.000 1.049 2 S HN 0.875 nan 8.310 nan 0.000 0.483 3 Q N 2.324 122.182 119.800 0.096 0.000 2.421 3 Q HA -0.105 4.234 4.340 -0.000 0.000 0.215 3 Q C -0.370 175.626 176.000 -0.007 0.000 0.994 3 Q CA 1.180 57.006 55.803 0.039 0.000 0.909 3 Q CB 0.038 28.796 28.738 0.033 0.000 0.920 3 Q HN 0.657 nan 8.270 nan 0.000 0.451 4 S N -1.150 114.583 115.700 0.054 0.000 2.533 4 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 4 S C -1.190 173.418 174.600 0.014 0.000 1.143 4 S CA -0.746 57.405 58.200 -0.082 0.000 0.891 4 S CB 2.385 65.462 63.200 -0.205 0.000 1.105 4 S HN 0.060 nan 8.310 nan 0.000 0.468 5 T N 2.626 117.033 114.554 -0.244 0.000 2.863 5 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 5 T C -1.567 172.841 174.700 -0.487 0.000 1.009 5 T CA -0.415 61.592 62.100 -0.155 0.000 0.989 5 T CB 0.721 69.539 68.868 -0.083 0.000 1.004 5 T HN 0.465 nan 8.240 nan 0.000 0.455 6 Y N 0.346 120.649 120.300 0.005 0.000 2.576 6 Y HA 0.601 5.151 4.550 -0.000 0.000 0.346 6 Y C 0.551 176.431 175.900 -0.032 0.000 1.018 6 Y CA -1.236 56.840 58.100 -0.039 0.000 1.050 6 Y CB 1.683 40.107 38.460 -0.061 0.000 1.280 6 Y HN 0.704 nan 8.280 nan 0.000 0.474 7 S N 0.998 116.755 115.700 0.095 0.000 2.617 7 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 7 S C 0.728 175.305 174.600 -0.037 0.000 1.189 7 S CA -0.712 57.493 58.200 0.009 0.000 1.036 7 S CB 1.310 64.488 63.200 -0.037 0.000 1.014 7 S HN 0.774 nan 8.310 nan 0.000 0.522 8 L N 1.550 122.706 121.223 -0.111 0.000 2.010 8 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 8 L C 2.551 179.195 176.870 -0.376 0.000 1.077 8 L CA 2.565 57.283 54.840 -0.204 0.000 0.773 8 L CB -0.903 41.005 42.059 -0.250 0.000 0.892 8 L HN 1.038 nan 8.230 nan 0.000 0.436 9 E N -1.390 118.477 120.200 -0.554 0.000 2.106 9 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 9 E C 2.184 178.668 176.600 -0.193 0.000 0.984 9 E CA 1.132 57.158 56.400 -0.622 0.000 0.806 9 E CB -0.181 29.218 29.700 -0.502 0.000 0.750 9 E HN 0.731 nan 8.360 nan 0.000 0.458 10 Q N 0.248 119.994 119.800 -0.091 0.000 2.084 10 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 10 Q C 2.303 178.345 176.000 0.070 0.000 0.978 10 Q CA 1.272 57.089 55.803 0.023 0.000 0.844 10 Q CB -0.058 28.718 28.738 0.064 0.000 0.898 10 Q HN 0.322 nan 8.270 nan 0.000 0.426 11 L N 0.703 121.946 121.223 0.034 0.000 2.027 11 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 11 L C 2.310 179.227 176.870 0.078 0.000 1.074 11 L CA 2.073 56.927 54.840 0.023 0.000 0.745 11 L CB -0.965 41.066 42.059 -0.048 0.000 0.898 11 L HN 0.278 nan 8.230 nan 0.000 0.433 12 A N -0.589 122.249 122.820 0.030 0.000 1.903 12 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 12 A C 2.009 179.653 177.584 0.099 0.000 1.191 12 A CA 2.282 54.370 52.037 0.085 0.000 0.638 12 A CB -0.955 18.126 19.000 0.135 0.000 0.823 12 A HN 0.547 nan 8.150 nan 0.000 0.451 13 D N -1.579 118.879 120.400 0.097 0.000 2.144 13 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 13 D C 1.618 177.974 176.300 0.094 0.000 0.978 13 D CA 1.079 55.134 54.000 0.092 0.000 0.833 13 D CB -0.431 40.423 40.800 0.090 0.000 0.961 13 D HN 0.531 nan 8.370 nan 0.000 0.470 14 F N 0.980 120.921 119.950 -0.016 0.000 2.102 14 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 14 F C 1.818 177.592 175.800 -0.044 0.000 1.105 14 F CA 0.931 58.910 58.000 -0.036 0.000 1.239 14 F CB 0.045 39.004 39.000 -0.070 0.000 0.991 14 F HN -0.133 nan 8.300 nan 0.000 0.474 15 L N 0.871 122.096 121.223 0.003 0.000 2.376 15 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 15 L C 0.888 177.691 176.870 -0.112 0.000 1.133 15 L CA 1.025 55.809 54.840 -0.092 0.000 0.816 15 L CB -1.475 40.606 42.059 0.036 0.000 0.933 15 L HN 0.205 nan 8.230 nan 0.000 0.449 16 K N -0.901 119.456 120.400 -0.072 0.000 3.239 16 K HA -0.139 4.181 4.320 -0.000 0.000 0.270 16 K C -0.642 175.950 176.600 -0.013 0.000 1.049 16 K CA 0.017 56.277 56.287 -0.045 0.000 0.769 16 K CB -1.655 30.797 32.500 -0.080 0.000 1.305 16 K HN 0.059 nan 8.250 nan 0.000 0.469 17 V N 0.604 120.532 119.914 0.023 0.000 2.841 17 V HA 0.181 4.301 4.120 -0.000 0.000 0.310 17 V C 0.118 176.257 176.094 0.075 0.000 1.090 17 V CA -0.872 61.450 62.300 0.037 0.000 0.930 17 V CB 1.972 33.822 31.823 0.045 0.000 1.014 17 V HN 0.384 nan 8.190 nan 0.000 0.425 18 E N 3.567 123.790 120.200 0.039 0.000 2.408 18 E HA 0.362 4.712 4.350 -0.000 0.000 0.259 18 E C -1.202 175.457 176.600 0.098 0.000 1.110 18 E CA -0.243 56.173 56.400 0.026 0.000 0.929 18 E CB 0.935 30.593 29.700 -0.069 0.000 0.971 18 E HN 0.525 nan 8.360 nan 0.000 0.438 19 F N 0.505 120.435 119.950 -0.032 0.000 2.603 19 F HA 0.535 5.062 4.527 -0.000 0.000 0.317 19 F C -1.398 174.394 175.800 -0.013 0.000 1.066 19 F CA -0.980 57.011 58.000 -0.015 0.000 0.941 19 F CB 1.690 40.703 39.000 0.022 0.000 1.291 19 F HN 0.218 nan 8.300 nan 0.000 0.472 20 Q N 2.316 122.156 119.800 0.067 0.000 2.269 20 Q HA 0.600 4.940 4.340 -0.000 0.000 0.263 20 Q C -0.239 175.910 176.000 0.248 0.000 0.983 20 Q CA -0.221 55.599 55.803 0.029 0.000 0.777 20 Q CB 1.630 30.423 28.738 0.092 0.000 1.273 20 Q HN 1.308 nan 8.270 nan 0.000 0.440 21 G N 2.831 111.772 108.800 0.235 0.000 2.292 21 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.194 21 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.194 21 G C -1.381 173.686 174.900 0.278 0.000 1.329 21 G CA -0.792 44.441 45.100 0.222 0.000 1.100 21 G HN 0.391 nan 8.290 nan 0.000 0.470 22 N N 1.056 119.873 118.700 0.196 0.000 2.501 22 N HA 0.497 5.237 4.740 -0.000 0.000 0.245 22 N C 1.397 176.954 175.510 0.080 0.000 0.974 22 N CA 0.721 53.862 53.050 0.152 0.000 0.941 22 N CB 1.052 39.582 38.487 0.071 0.000 1.122 22 N HN 1.004 nan 8.380 nan 0.000 0.507 23 G N 2.239 111.099 108.800 0.101 0.000 2.501 23 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 23 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 23 G C 0.988 175.793 174.900 -0.160 0.000 1.114 23 G CA 0.913 45.864 45.100 -0.248 0.000 0.757 23 G HN 0.641 nan 8.290 nan 0.000 0.559 24 A N -0.262 122.529 122.820 -0.049 0.000 2.238 24 A HA 0.370 4.690 4.320 -0.000 0.000 0.210 24 A C 1.298 178.863 177.584 -0.032 0.000 1.179 24 A CA 0.392 52.408 52.037 -0.035 0.000 0.827 24 A CB -0.094 18.903 19.000 -0.006 0.000 0.856 24 A HN 0.193 nan 8.150 nan 0.000 0.488 25 T N 1.678 116.212 114.554 -0.034 0.000 2.934 25 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 25 T C 0.070 174.760 174.700 -0.016 0.000 1.042 25 T CA 0.498 62.585 62.100 -0.023 0.000 1.145 25 T CB 0.282 69.138 68.868 -0.020 0.000 0.982 25 T HN 0.241 nan 8.240 nan 0.000 0.544 26 L N 3.675 124.893 121.223 -0.008 0.000 2.325 26 L HA 0.604 4.944 4.340 -0.000 0.000 0.279 26 L C -0.244 176.642 176.870 0.027 0.000 1.054 26 L CA -0.792 54.054 54.840 0.009 0.000 0.804 26 L CB 0.834 42.889 42.059 -0.005 0.000 1.200 26 L HN 0.442 nan 8.230 nan 0.000 0.436 27 L N 2.449 123.724 121.223 0.087 0.000 2.482 27 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 27 L C -0.024 176.994 176.870 0.246 0.000 0.967 27 L CA -0.148 54.772 54.840 0.132 0.000 0.851 27 L CB 1.937 44.098 42.059 0.170 0.000 1.242 27 L HN 0.674 nan 8.230 nan 0.000 0.404 28 S N 0.085 115.863 115.700 0.130 0.000 2.941 28 S HA 0.742 5.212 4.470 -0.000 0.000 0.251 28 S C 0.048 174.536 174.600 -0.187 0.000 1.029 28 S CA -0.016 58.295 58.200 0.185 0.000 1.062 28 S CB 0.987 64.246 63.200 0.098 0.000 0.977 28 S HN 0.936 nan 8.310 nan 0.000 0.552 29 G N 0.626 109.047 108.800 -0.631 0.000 2.320 29 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 29 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 29 G C -1.488 173.019 174.900 -0.655 0.000 1.306 29 G CA -0.006 44.361 45.100 -1.221 0.000 0.836 29 G HN 1.128 nan 8.290 nan 0.000 0.517 30 V N -2.393 117.237 119.914 -0.474 0.000 2.769 30 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 30 V C -0.562 175.471 176.094 -0.102 0.000 1.061 30 V CA -0.866 61.371 62.300 -0.105 0.000 0.931 30 V CB 1.668 33.429 31.823 -0.102 0.000 1.010 30 V HN 1.219 nan 8.190 nan 0.000 0.433 31 E N 0.829 121.052 120.200 0.038 0.000 2.412 31 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 31 E C -1.170 175.415 176.600 -0.026 0.000 0.984 31 E CA -0.519 55.821 56.400 -0.100 0.000 0.788 31 E CB 1.980 31.408 29.700 -0.454 0.000 1.277 31 E HN 0.779 nan 8.360 nan 0.000 0.455 32 E N 2.225 122.375 120.200 -0.083 0.000 2.398 32 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 32 E C 0.972 177.468 176.600 -0.174 0.000 1.046 32 E CA 0.163 56.458 56.400 -0.175 0.000 0.908 32 E CB 0.745 30.362 29.700 -0.139 0.000 0.963 32 E HN 0.732 nan 8.360 nan 0.000 0.431 33 I N 2.303 122.718 120.570 -0.259 0.000 2.399 33 I HA -0.287 3.883 4.170 -0.000 0.000 0.254 33 I C 1.888 177.952 176.117 -0.088 0.000 1.146 33 I CA 1.523 62.711 61.300 -0.186 0.000 1.412 33 I CB 0.206 38.046 38.000 -0.265 0.000 1.076 33 I HN 0.416 nan 8.210 nan 0.000 0.432 34 E N 0.143 120.298 120.200 -0.075 0.000 2.442 34 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 34 E C 1.269 177.859 176.600 -0.016 0.000 1.030 34 E CA 0.690 57.079 56.400 -0.018 0.000 0.869 34 E CB -0.091 29.618 29.700 0.015 0.000 0.857 34 E HN 0.619 nan 8.360 nan 0.000 0.505 35 E N 0.327 120.508 120.200 -0.032 0.000 2.539 35 E HA 0.307 4.657 4.350 -0.000 0.000 0.215 35 E C 0.030 176.635 176.600 0.008 0.000 0.965 35 E CA 0.081 56.470 56.400 -0.019 0.000 1.019 35 E CB 0.997 30.674 29.700 -0.039 0.000 1.059 35 E HN 0.269 nan 8.360 nan 0.000 0.496 36 A N 1.631 124.460 122.820 0.016 0.000 2.498 36 A HA 0.138 4.458 4.320 -0.000 0.000 0.239 36 A C 0.219 177.929 177.584 0.211 0.000 1.068 36 A CA 0.289 52.404 52.037 0.129 0.000 0.766 36 A CB 0.357 19.410 19.000 0.088 0.000 1.003 36 A HN -0.102 nan 8.150 nan 0.000 0.497 37 K N 0.656 121.313 120.400 0.428 0.000 2.280 37 K HA 0.428 4.747 4.320 -0.000 0.000 0.234 37 K C 1.504 178.052 176.600 -0.087 0.000 1.028 37 K CA -0.301 56.028 56.287 0.070 0.000 0.882 37 K CB 0.560 33.040 32.500 -0.034 0.000 1.194 37 K HN 0.689 nan 8.250 nan 0.000 0.458 38 T N 1.032 115.519 114.554 -0.112 0.000 2.721 38 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 38 T C 1.616 176.232 174.700 -0.140 0.000 1.038 38 T CA 2.083 64.122 62.100 -0.101 0.000 1.145 38 T CB -0.165 68.653 68.868 -0.084 0.000 0.858 38 T HN 0.676 nan 8.240 nan 0.000 0.459 39 A N 0.672 123.325 122.820 -0.279 0.000 2.206 39 A HA 0.101 4.421 4.320 -0.000 0.000 0.211 39 A C 0.612 178.068 177.584 -0.214 0.000 1.158 39 A CA 0.274 52.153 52.037 -0.264 0.000 0.761 39 A CB -0.520 18.290 19.000 -0.317 0.000 0.801 39 A HN 0.681 nan 8.150 nan 0.000 0.473 40 H N -1.231 117.820 119.070 -0.032 0.000 2.472 40 H HA 0.563 5.119 4.556 -0.000 0.000 0.335 40 H C -0.536 174.802 175.328 0.017 0.000 1.136 40 H CA -0.707 55.319 56.048 -0.037 0.000 1.264 40 H CB 1.281 31.027 29.762 -0.027 0.000 1.486 40 H HN 0.219 nan 8.280 nan 0.000 0.517 41 I N 1.665 122.350 120.570 0.192 0.000 2.385 41 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 41 I C 0.478 176.799 176.117 0.340 0.000 0.988 41 I CA -0.016 61.418 61.300 0.223 0.000 1.265 41 I CB 1.679 39.809 38.000 0.218 0.000 1.388 41 I HN 0.543 nan 8.210 nan 0.000 0.480 42 T N 5.270 120.005 114.554 0.302 0.000 2.812 42 T HA 0.689 5.039 4.350 -0.000 0.000 0.294 42 T C -1.362 173.470 174.700 0.221 0.000 1.159 42 T CA -0.527 61.705 62.100 0.219 0.000 1.008 42 T CB 1.328 70.201 68.868 0.009 0.000 1.289 42 T HN 0.382 nan 8.240 nan 0.000 0.514 43 F N 0.670 120.486 119.950 -0.223 0.000 2.593 43 F HA 0.793 5.320 4.527 -0.000 0.000 0.320 43 F C -1.404 174.322 175.800 -0.124 0.000 1.060 43 F CA -1.383 56.542 58.000 -0.125 0.000 0.940 43 F CB 1.204 40.118 39.000 -0.142 0.000 1.268 43 F HN 0.475 nan 8.300 nan 0.000 0.475 44 L N 3.410 124.623 121.223 -0.016 0.000 2.265 44 L HA 0.187 4.527 4.340 -0.000 0.000 0.288 44 L C 0.803 177.633 176.870 -0.067 0.000 1.058 44 L CA -0.183 54.583 54.840 -0.123 0.000 0.809 44 L CB 0.876 42.928 42.059 -0.011 0.000 1.179 44 L HN 0.878 nan 8.230 nan 0.000 0.429 45 D N 2.938 123.179 120.400 -0.266 0.000 2.327 45 D HA -0.269 4.371 4.640 -0.000 0.000 0.205 45 D C 1.170 177.484 176.300 0.023 0.000 1.036 45 D CA 2.553 56.468 54.000 -0.142 0.000 0.897 45 D CB 0.394 41.045 40.800 -0.250 0.000 1.117 45 D HN 0.853 nan 8.370 nan 0.000 0.471 46 N N -1.904 116.775 118.700 -0.035 0.000 2.461 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.273 46 N C -0.346 175.127 175.510 -0.062 0.000 1.658 46 N CA 0.983 54.025 53.050 -0.013 0.000 3.291 46 N CB -0.460 38.032 38.487 0.009 0.000 1.512 46 N HN 0.262 nan 8.380 nan 0.000 1.133 47 E N 0.824 120.947 120.200 -0.130 0.000 3.597 47 E HA 0.443 4.793 4.350 -0.000 0.000 0.372 47 E C -0.546 175.878 176.600 -0.293 0.000 0.630 47 E CA -0.668 55.600 56.400 -0.219 0.000 2.363 47 E CB 0.255 29.801 29.700 -0.257 0.000 2.062 47 E HN 0.100 nan 8.360 nan 0.000 0.569 48 K N 0.901 121.003 120.400 -0.496 0.000 5.910 48 K HA -0.146 4.174 4.320 -0.000 0.000 0.496 48 K C -1.202 175.306 176.600 -0.154 0.000 1.222 48 K CA 0.378 56.306 56.287 -0.598 0.000 1.422 48 K CB -1.909 30.253 32.500 -0.563 0.000 1.780 48 K HN 0.416 nan 8.250 nan 0.000 0.384 49 Y N 0.210 120.646 120.300 0.226 0.000 2.641 49 Y HA -0.059 4.491 4.550 -0.000 0.000 0.351 49 Y C 2.079 178.098 175.900 0.199 0.000 1.269 49 Y CA 0.567 58.798 58.100 0.218 0.000 1.485 49 Y CB 0.072 38.636 38.460 0.173 0.000 1.364 49 Y HN 0.581 nan 8.280 nan 0.000 0.651 50 A N 1.018 124.037 122.820 0.331 0.000 1.997 50 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 50 A C 2.192 179.829 177.584 0.089 0.000 1.172 50 A CA 1.840 53.986 52.037 0.182 0.000 0.645 50 A CB -0.541 18.685 19.000 0.376 0.000 0.813 50 A HN 0.738 nan 8.150 nan 0.000 0.454 51 K N -1.002 119.451 120.400 0.089 0.000 2.097 51 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 51 K C 1.761 178.307 176.600 -0.089 0.000 1.049 51 K CA 1.782 58.048 56.287 -0.035 0.000 0.933 51 K CB -0.430 32.004 32.500 -0.110 0.000 0.717 51 K HN 0.783 nan 8.250 nan 0.000 0.442 52 H N 0.274 119.359 119.070 0.024 0.000 2.387 52 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 52 H C 1.848 177.139 175.328 -0.061 0.000 1.099 52 H CA 1.307 57.339 56.048 -0.026 0.000 1.315 52 H CB -0.036 29.693 29.762 -0.056 0.000 1.380 52 H HN -0.009 nan 8.280 nan 0.000 0.513 53 L N 0.936 122.177 121.223 0.029 0.000 2.023 53 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 53 L C 2.264 179.118 176.870 -0.027 0.000 1.073 53 L CA 1.761 56.571 54.840 -0.049 0.000 0.745 53 L CB -0.517 41.415 42.059 -0.213 0.000 0.900 53 L HN 0.092 nan 8.230 nan 0.000 0.435 54 K N -0.614 119.775 120.400 -0.018 0.000 2.002 54 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 54 K C 1.802 178.398 176.600 -0.007 0.000 1.048 54 K CA 1.844 58.132 56.287 0.003 0.000 0.930 54 K CB -0.287 32.226 32.500 0.021 0.000 0.714 54 K HN 0.481 nan 8.250 nan 0.000 0.438 55 S N -0.058 115.632 115.700 -0.016 0.000 2.650 55 S HA 0.040 4.510 4.470 -0.000 0.000 0.219 55 S C 0.594 175.185 174.600 -0.014 0.000 0.960 55 S CA -0.214 57.975 58.200 -0.018 0.000 0.925 55 S CB 0.042 63.224 63.200 -0.030 0.000 0.775 55 S HN 0.224 nan 8.310 nan 0.000 0.525 56 S N 1.886 117.579 115.700 -0.013 0.000 2.510 56 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 56 S C -0.062 174.529 174.600 -0.016 0.000 1.284 56 S CA -0.423 57.770 58.200 -0.012 0.000 1.059 56 S CB 0.290 63.481 63.200 -0.016 0.000 0.901 56 S HN 0.476 nan 8.310 nan 0.000 0.491 57 E N 3.317 123.513 120.200 -0.007 0.000 2.373 57 E HA 0.440 4.790 4.350 -0.000 0.000 0.233 57 E C -0.722 175.877 176.600 -0.002 0.000 1.035 57 E CA -0.330 56.064 56.400 -0.010 0.000 0.930 57 E CB 0.822 30.518 29.700 -0.007 0.000 1.278 57 E HN 0.616 nan 8.360 nan 0.000 0.452 58 A N 0.332 123.146 122.820 -0.010 0.000 2.371 58 A HA 0.608 4.928 4.320 -0.000 0.000 0.311 58 A C 1.094 178.672 177.584 -0.011 0.000 1.068 58 A CA -0.411 51.633 52.037 0.012 0.000 0.744 58 A CB 1.473 20.493 19.000 0.032 0.000 1.239 58 A HN 0.492 nan 8.150 nan 0.000 0.435 59 G N 0.960 109.759 108.800 -0.002 0.000 2.469 59 G HA2 0.305 4.265 3.960 -0.000 0.000 0.219 59 G HA3 0.305 4.265 3.960 -0.000 0.000 0.219 59 G C 0.684 175.584 174.900 -0.001 0.000 1.150 59 G CA 1.648 46.743 45.100 -0.010 0.000 0.763 59 G HN 1.854 nan 8.290 nan 0.000 0.561 60 A N -1.178 121.662 122.820 0.033 0.000 2.572 60 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 60 A C -1.436 176.200 177.584 0.087 0.000 1.072 60 A CA -0.617 51.450 52.037 0.050 0.000 0.691 60 A CB 1.345 20.395 19.000 0.083 0.000 1.291 60 A HN 0.204 nan 8.150 nan 0.000 0.404 61 I N 2.167 122.805 120.570 0.113 0.000 2.497 61 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 61 I C -0.932 175.353 176.117 0.280 0.000 1.060 61 I CA -0.213 61.194 61.300 0.178 0.000 1.071 61 I CB 1.663 39.754 38.000 0.153 0.000 1.216 61 I HN 0.536 nan 8.210 nan 0.000 0.442 62 I N 6.893 127.625 120.570 0.270 0.000 2.533 62 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 62 I C -0.109 176.155 176.117 0.245 0.000 1.109 62 I CA 0.427 61.883 61.300 0.260 0.000 1.412 62 I CB 0.600 38.769 38.000 0.281 0.000 1.396 62 I HN 0.472 nan 8.210 nan 0.000 0.543 63 I N 4.876 125.558 120.570 0.187 0.000 2.994 63 I HA 0.380 4.550 4.170 -0.000 0.000 0.306 63 I C -0.091 176.077 176.117 0.085 0.000 1.195 63 I CA -0.333 61.049 61.300 0.137 0.000 1.001 63 I CB 2.252 40.312 38.000 0.100 0.000 1.244 63 I HN 0.679 nan 8.210 nan 0.000 0.437 64 S N 4.230 119.981 115.700 0.085 0.000 2.713 64 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 64 S C 0.894 175.543 174.600 0.081 0.000 1.161 64 S CA -0.619 57.621 58.200 0.067 0.000 0.999 64 S CB 1.774 65.012 63.200 0.063 0.000 1.039 64 S HN 0.713 nan 8.310 nan 0.000 0.548 65 R N 0.355 120.897 120.500 0.070 0.000 2.083 65 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 65 R C 2.644 179.014 176.300 0.117 0.000 1.137 65 R CA 2.099 58.264 56.100 0.107 0.000 0.951 65 R CB -1.358 28.983 30.300 0.069 0.000 0.851 65 R HN 0.960 nan 8.270 nan 0.000 0.434 66 T N -0.490 114.104 114.554 0.067 0.000 2.622 66 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 66 T C 1.917 176.643 174.700 0.042 0.000 1.047 66 T CA 1.417 63.540 62.100 0.038 0.000 1.159 66 T CB -0.461 68.421 68.868 0.024 0.000 0.863 66 T HN 0.315 nan 8.240 nan 0.000 0.422 67 Q N 0.233 120.085 119.800 0.087 0.000 2.152 67 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 67 Q C 2.042 178.136 176.000 0.157 0.000 0.985 67 Q CA 1.750 57.642 55.803 0.149 0.000 0.863 67 Q CB -0.509 28.339 28.738 0.183 0.000 0.904 67 Q HN 0.688 nan 8.270 nan 0.000 0.422 68 F N 1.897 121.810 119.950 -0.062 0.000 2.069 68 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 68 F C 2.219 177.944 175.800 -0.125 0.000 1.113 68 F CA 1.275 59.165 58.000 -0.183 0.000 1.214 68 F CB -0.014 38.852 39.000 -0.224 0.000 0.978 68 F HN 0.008 nan 8.300 nan 0.000 0.474 69 Q N 0.890 120.515 119.800 -0.291 0.000 2.268 69 Q HA -0.292 4.048 4.340 -0.000 0.000 0.213 69 Q C 1.900 177.685 176.000 -0.358 0.000 0.995 69 Q CA 2.252 57.852 55.803 -0.339 0.000 0.901 69 Q CB -0.691 27.954 28.738 -0.155 0.000 0.921 69 Q HN 0.539 nan 8.270 nan 0.000 0.421 70 K N -1.187 119.002 120.400 -0.352 0.000 2.314 70 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 70 K C 0.751 176.942 176.600 -0.681 0.000 1.045 70 K CA 0.501 56.476 56.287 -0.520 0.000 0.988 70 K CB 0.345 32.462 32.500 -0.638 0.000 0.783 70 K HN 0.220 nan 8.250 nan 0.000 0.484 71 Y N -0.243 119.933 120.300 -0.207 0.000 2.682 71 Y HA 0.260 4.810 4.550 -0.000 0.000 0.251 71 Y C 1.147 176.941 175.900 -0.177 0.000 1.172 71 Y CA -0.692 57.337 58.100 -0.118 0.000 1.186 71 Y CB 0.417 38.868 38.460 -0.014 0.000 1.216 71 Y HN -0.127 nan 8.280 nan 0.000 0.540 72 R N 0.874 121.162 120.500 -0.354 0.000 2.140 72 R HA -0.258 4.082 4.340 -0.000 0.000 0.250 72 R C 1.204 177.502 176.300 -0.004 0.000 1.150 72 R CA 2.423 58.271 56.100 -0.420 0.000 0.966 72 R CB -0.505 29.518 30.300 -0.462 0.000 0.869 72 R HN 0.614 nan 8.270 nan 0.000 0.445 73 D N -0.284 120.132 120.400 0.027 0.000 2.347 73 D HA -0.037 4.602 4.640 -0.000 0.000 0.215 73 D C 0.295 176.685 176.300 0.151 0.000 0.976 73 D CA 0.385 54.432 54.000 0.078 0.000 0.884 73 D CB 0.003 40.826 40.800 0.038 0.000 0.915 73 D HN 0.097 nan 8.370 nan 0.000 0.526 74 L N 1.904 123.276 121.223 0.248 0.000 2.331 74 L HA 0.170 4.510 4.340 -0.000 0.000 0.278 74 L C 0.377 177.384 176.870 0.228 0.000 1.106 74 L CA -0.820 54.169 54.840 0.249 0.000 0.824 74 L CB 0.623 42.876 42.059 0.324 0.000 1.142 74 L HN 0.168 nan 8.230 nan 0.000 0.443 75 N N 3.005 121.770 118.700 0.108 0.000 2.807 75 N HA 0.174 4.914 4.740 -0.000 0.000 0.259 75 N C -0.770 174.704 175.510 -0.060 0.000 1.149 75 N CA -0.463 52.614 53.050 0.046 0.000 1.042 75 N CB 0.766 39.278 38.487 0.042 0.000 1.367 75 N HN 0.444 nan 8.380 nan 0.000 0.516 76 K N 0.778 121.044 120.400 -0.223 0.000 2.443 76 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 76 K C -0.812 175.447 176.600 -0.568 0.000 0.972 76 K CA -0.747 55.266 56.287 -0.457 0.000 0.833 76 K CB 1.308 33.376 32.500 -0.719 0.000 1.317 76 K HN 0.263 nan 8.250 nan 0.000 0.441 77 N N 1.848 120.325 118.700 -0.371 0.000 2.411 77 N HA 0.245 4.985 4.740 -0.000 0.000 0.259 77 N C -0.996 174.385 175.510 -0.215 0.000 1.103 77 N CA 0.135 53.074 53.050 -0.186 0.000 0.954 77 N CB 0.160 38.621 38.487 -0.044 0.000 1.085 77 N HN 0.316 nan 8.380 nan 0.000 0.485 78 F N 1.285 121.307 119.950 0.120 0.000 2.469 78 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 78 F C 0.373 176.210 175.800 0.062 0.000 1.103 78 F CA -1.021 57.021 58.000 0.071 0.000 0.979 78 F CB 1.638 40.639 39.000 0.002 0.000 1.137 78 F HN 0.080 nan 8.300 nan 0.000 0.463 79 L N 5.277 126.667 121.223 0.279 0.000 2.283 79 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 79 L C -0.695 176.237 176.870 0.103 0.000 1.033 79 L CA -0.232 54.715 54.840 0.180 0.000 0.848 79 L CB 0.620 42.777 42.059 0.164 0.000 1.226 79 L HN 0.493 nan 8.230 nan 0.000 0.429 80 I N 2.155 122.728 120.570 0.004 0.000 2.315 80 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 80 I C 0.452 176.551 176.117 -0.029 0.000 1.006 80 I CA 0.045 61.295 61.300 -0.085 0.000 1.265 80 I CB 1.585 39.391 38.000 -0.322 0.000 1.387 80 I HN 0.416 nan 8.210 nan 0.000 0.475 81 T N 2.512 117.066 114.554 0.001 0.000 2.907 81 T HA 0.281 4.631 4.350 -0.000 0.000 0.292 81 T C 0.784 175.490 174.700 0.011 0.000 1.043 81 T CA -0.472 61.633 62.100 0.009 0.000 1.003 81 T CB 1.549 70.429 68.868 0.020 0.000 1.084 81 T HN 0.677 nan 8.240 nan 0.000 0.483 82 S N 1.750 117.453 115.700 0.005 0.000 2.575 82 S HA 0.296 4.766 4.470 -0.000 0.000 0.215 82 S C 0.428 175.030 174.600 0.002 0.000 0.966 82 S CA -0.276 57.927 58.200 0.006 0.000 0.911 82 S CB -0.134 63.066 63.200 0.001 0.000 0.780 82 S HN 0.746 nan 8.310 nan 0.000 0.514 83 E N 1.291 121.490 120.200 -0.001 0.000 2.700 83 E HA 0.435 4.785 4.350 -0.000 0.000 0.253 83 E C -0.656 175.944 176.600 -0.001 0.000 1.175 83 E CA -0.785 55.610 56.400 -0.007 0.000 1.010 83 E CB 0.624 30.313 29.700 -0.018 0.000 1.284 83 E HN 0.158 nan 8.360 nan 0.000 0.557 84 S N 0.718 116.410 115.700 -0.013 0.000 2.499 84 S HA 0.111 4.581 4.470 -0.000 0.000 0.275 84 S C -1.879 172.704 174.600 -0.028 0.000 1.257 84 S CA -1.558 56.635 58.200 -0.013 0.000 1.050 84 S CB 0.529 63.713 63.200 -0.028 0.000 0.937 84 S HN 0.188 nan 8.310 nan 0.000 0.490 85 P HA -0.136 nan 4.420 nan 0.000 0.216 85 P C 1.662 178.840 177.300 -0.203 0.000 1.157 85 P CA 1.096 64.212 63.100 0.026 0.000 0.880 85 P CB 0.030 31.847 31.700 0.196 0.000 0.791 86 S N -1.394 114.021 115.700 -0.474 0.000 2.370 86 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 86 S C 1.809 176.217 174.600 -0.321 0.000 1.033 86 S CA 1.038 58.727 58.200 -0.853 0.000 1.011 86 S CB -1.022 61.822 63.200 -0.593 0.000 0.852 86 S HN -0.007 nan 8.310 nan 0.000 0.457 87 L N 0.828 121.949 121.223 -0.171 0.000 2.083 87 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 87 L C 2.324 179.154 176.870 -0.067 0.000 1.083 87 L CA 0.934 55.718 54.840 -0.093 0.000 0.752 87 L CB -0.393 41.626 42.059 -0.065 0.000 0.899 87 L HN 0.247 nan 8.230 nan 0.000 0.433 88 V N -0.897 118.987 119.914 -0.050 0.000 2.323 88 V HA -0.290 3.830 4.120 -0.000 0.000 0.244 88 V C 2.181 178.290 176.094 0.024 0.000 1.041 88 V CA 1.600 63.896 62.300 -0.007 0.000 1.025 88 V CB -0.676 31.160 31.823 0.022 0.000 0.656 88 V HN 0.335 nan 8.190 nan 0.000 0.451 89 F N 1.447 121.306 119.950 -0.152 0.000 2.115 89 F HA -0.327 4.200 4.527 -0.000 0.000 0.300 89 F C 2.547 178.299 175.800 -0.080 0.000 1.092 89 F CA 2.376 60.305 58.000 -0.119 0.000 1.245 89 F CB -0.437 38.379 39.000 -0.308 0.000 0.995 89 F HN 0.159 nan 8.300 nan 0.000 0.481 90 Q N 1.103 120.842 119.800 -0.102 0.000 2.082 90 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 90 Q C 2.045 177.948 176.000 -0.162 0.000 1.002 90 Q CA 2.698 58.414 55.803 -0.145 0.000 0.868 90 Q CB -0.363 28.333 28.738 -0.070 0.000 0.931 90 Q HN 0.521 nan 8.270 nan 0.000 0.414 91 K N -0.968 119.372 120.400 -0.099 0.000 2.097 91 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 91 K C 2.393 178.952 176.600 -0.068 0.000 1.049 91 K CA 1.256 57.518 56.287 -0.042 0.000 0.933 91 K CB -0.459 32.048 32.500 0.011 0.000 0.717 91 K HN 0.278 nan 8.250 nan 0.000 0.442 92 C N 1.219 120.444 119.300 -0.124 0.000 2.429 92 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 92 C C 2.616 177.533 174.990 -0.123 0.000 1.262 92 C CA 0.282 59.215 59.018 -0.142 0.000 1.733 92 C CB -0.810 26.858 27.740 -0.120 0.000 2.010 92 C HN 0.445 nan 8.230 nan 0.000 0.483 93 L N 1.580 122.611 121.223 -0.321 0.000 2.042 93 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 93 L C 2.214 179.049 176.870 -0.058 0.000 1.076 93 L CA 1.901 56.610 54.840 -0.219 0.000 0.749 93 L CB -0.962 40.875 42.059 -0.371 0.000 0.893 93 L HN 0.388 nan 8.230 nan 0.000 0.432 94 E N -0.790 119.349 120.200 -0.101 0.000 2.478 94 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 94 E C 1.987 178.517 176.600 -0.116 0.000 1.046 94 E CA 0.416 56.772 56.400 -0.075 0.000 0.870 94 E CB -0.108 29.559 29.700 -0.056 0.000 0.818 94 E HN 0.537 nan 8.360 nan 0.000 0.527 95 L N -0.810 120.275 121.223 -0.229 0.000 2.509 95 L HA 0.057 4.397 4.340 -0.000 0.000 0.222 95 L C 1.198 177.728 176.870 -0.568 0.000 1.123 95 L CA 0.396 54.957 54.840 -0.464 0.000 0.856 95 L CB 0.169 41.741 42.059 -0.811 0.000 0.985 95 L HN 0.123 nan 8.230 nan 0.000 0.456 96 F N -0.985 118.931 119.950 -0.056 0.000 2.637 96 F HA 0.292 4.819 4.527 -0.000 0.000 0.284 96 F C 0.820 176.607 175.800 -0.023 0.000 1.105 96 F CA -0.133 57.855 58.000 -0.020 0.000 1.356 96 F CB 0.768 39.756 39.000 -0.019 0.000 1.096 96 F HN -0.246 nan 8.300 nan 0.000 0.616 97 I N 0.815 121.455 120.570 0.116 0.000 2.410 97 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 97 I C -0.127 175.996 176.117 0.010 0.000 1.009 97 I CA -0.669 60.663 61.300 0.054 0.000 1.111 97 I CB 1.763 39.791 38.000 0.046 0.000 1.262 97 I HN -0.121 nan 8.210 nan 0.000 0.443 98 T N 4.784 119.338 114.554 0.001 0.000 2.799 98 T HA 0.518 4.868 4.350 -0.000 0.000 0.286 98 T C -2.240 172.456 174.700 -0.007 0.000 0.973 98 T CA -1.576 60.517 62.100 -0.013 0.000 1.035 98 T CB 0.971 69.829 68.868 -0.018 0.000 0.932 98 T HN 0.209 nan 8.240 nan 0.000 0.469 99 P HA 0.285 nan 4.420 nan 0.000 0.266 99 P C -0.869 176.430 177.300 -0.002 0.000 1.193 99 P CA -0.405 62.688 63.100 -0.012 0.000 0.770 99 P CB 0.373 32.058 31.700 -0.026 0.000 0.836 100 V N -0.662 119.256 119.914 0.007 0.000 2.623 100 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 100 V C -0.185 175.931 176.094 0.038 0.000 1.054 100 V CA -1.040 61.271 62.300 0.018 0.000 0.882 100 V CB 1.807 33.639 31.823 0.016 0.000 1.002 100 V HN 0.577 nan 8.190 nan 0.000 0.424 101 D N 3.959 124.390 120.400 0.052 0.000 2.376 101 D HA 0.160 4.800 4.640 -0.000 0.000 0.268 101 D C 1.351 177.704 176.300 0.089 0.000 1.252 101 D CA 0.285 54.343 54.000 0.096 0.000 1.041 101 D CB 1.034 41.910 40.800 0.127 0.000 1.109 101 D HN 0.707 nan 8.370 nan 0.000 0.552 102 S N -2.691 113.094 115.700 0.141 0.000 2.446 102 S HA 0.245 4.715 4.470 -0.000 0.000 0.225 102 S C 1.714 176.260 174.600 -0.089 0.000 1.016 102 S CA 0.521 58.793 58.200 0.121 0.000 0.943 102 S CB -0.303 63.077 63.200 0.300 0.000 0.786 102 S HN 1.208 nan 8.310 nan 0.000 0.508 103 G N 0.380 109.113 108.800 -0.111 0.000 2.131 103 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 103 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 103 G C -0.269 174.346 174.900 -0.476 0.000 1.000 103 G CA -0.282 44.642 45.100 -0.292 0.000 0.680 103 G HN 0.489 nan 8.290 nan 0.000 0.514 104 F N 1.276 121.263 119.950 0.061 0.000 2.552 104 F HA 0.455 4.982 4.527 -0.000 0.000 0.369 104 F C -1.957 173.872 175.800 0.049 0.000 1.112 104 F CA -2.094 55.947 58.000 0.069 0.000 1.129 104 F CB 1.966 41.009 39.000 0.072 0.000 1.360 104 F HN -0.098 nan 8.300 nan 0.000 0.473 105 P HA 0.444 nan 4.420 nan 0.000 0.277 105 P C 0.626 177.970 177.300 0.074 0.000 1.240 105 P CA 0.149 63.309 63.100 0.101 0.000 0.798 105 P CB 1.090 32.827 31.700 0.062 0.000 0.979 106 G N 1.361 110.182 108.800 0.036 0.000 2.569 106 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.259 106 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.259 106 G C -0.550 174.338 174.900 -0.021 0.000 1.263 106 G CA -0.284 44.813 45.100 -0.004 0.000 0.928 106 G HN 0.581 nan 8.290 nan 0.000 0.572 107 I N 1.554 122.100 120.570 -0.038 0.000 2.291 107 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 107 I C 1.017 177.114 176.117 -0.033 0.000 1.050 107 I CA -0.564 60.707 61.300 -0.048 0.000 1.245 107 I CB 1.004 38.964 38.000 -0.066 0.000 1.405 107 I HN 0.523 nan 8.210 nan 0.000 0.478 108 H N 8.538 127.534 119.070 -0.123 0.000 2.972 108 H HA 0.036 4.592 4.556 -0.000 0.000 0.343 108 H C -1.621 173.617 175.328 -0.150 0.000 1.054 108 H CA -0.765 55.192 56.048 -0.152 0.000 1.412 108 H CB 1.449 31.051 29.762 -0.267 0.000 1.385 108 H HN 0.375 nan 8.280 nan 0.000 0.600 109 P HA -0.155 nan 4.420 nan 0.000 0.217 109 P C 1.378 178.629 177.300 -0.082 0.000 1.148 109 P CA 2.185 65.153 63.100 -0.220 0.000 0.828 109 P CB 0.023 31.553 31.700 -0.283 0.000 0.783 110 T N -3.717 110.864 114.554 0.046 0.000 3.055 110 T HA 0.215 4.565 4.350 -0.000 0.000 0.265 110 T C 0.979 175.668 174.700 -0.018 0.000 1.111 110 T CA 0.149 62.240 62.100 -0.015 0.000 1.118 110 T CB -0.831 67.823 68.868 -0.357 0.000 0.909 110 T HN 0.068 nan 8.240 nan 0.000 0.501 111 A N 1.333 124.137 122.820 -0.027 0.000 2.540 111 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 111 A C 0.083 177.659 177.584 -0.014 0.000 1.061 111 A CA -0.332 51.684 52.037 -0.035 0.000 0.758 111 A CB 0.110 19.077 19.000 -0.055 0.000 0.991 111 A HN 0.364 nan 8.150 nan 0.000 0.502 112 V N 4.224 124.138 119.914 -0.000 0.000 2.370 112 V HA 0.401 4.521 4.120 -0.000 0.000 0.283 112 V C -0.248 175.840 176.094 -0.009 0.000 1.023 112 V CA -0.029 62.270 62.300 -0.001 0.000 0.857 112 V CB 1.021 32.855 31.823 0.019 0.000 0.985 112 V HN 0.678 nan 8.190 nan 0.000 0.443 113 I N 4.623 125.179 120.570 -0.023 0.000 2.448 113 I HA 0.328 4.498 4.170 -0.000 0.000 0.281 113 I C 0.127 176.234 176.117 -0.017 0.000 1.027 113 I CA -0.590 60.697 61.300 -0.021 0.000 1.111 113 I CB 1.197 39.169 38.000 -0.046 0.000 1.236 113 I HN 0.598 nan 8.210 nan 0.000 0.452 114 H N 8.760 127.782 119.070 -0.081 0.000 3.167 114 H HA 0.006 4.562 4.556 -0.000 0.000 0.306 114 H C -1.465 173.790 175.328 -0.123 0.000 0.965 114 H CA -0.503 55.487 56.048 -0.097 0.000 1.408 114 H CB 1.263 30.959 29.762 -0.111 0.000 1.406 114 H HN 0.399 nan 8.280 nan 0.000 0.576 115 P HA -0.216 nan 4.420 nan 0.000 0.218 115 P C 1.276 178.554 177.300 -0.036 0.000 1.154 115 P CA 2.456 65.483 63.100 -0.123 0.000 0.872 115 P CB -0.170 31.413 31.700 -0.194 0.000 0.790 116 T N -3.724 110.896 114.554 0.110 0.000 3.160 116 T HA 0.279 4.628 4.350 -0.000 0.000 0.257 116 T C 0.900 175.422 174.700 -0.297 0.000 1.147 116 T CA 0.176 62.153 62.100 -0.206 0.000 1.064 116 T CB -0.535 67.964 68.868 -0.616 0.000 0.949 116 T HN 0.129 nan 8.240 nan 0.000 0.526 117 A N 1.028 123.756 122.820 -0.153 0.000 2.303 117 A HA 0.718 5.038 4.320 -0.000 0.000 0.317 117 A C -0.235 177.259 177.584 -0.150 0.000 1.149 117 A CA -0.934 51.007 52.037 -0.159 0.000 0.822 117 A CB 0.396 19.328 19.000 -0.114 0.000 1.131 117 A HN 0.541 nan 8.150 nan 0.000 0.493 118 I N 3.286 123.735 120.570 -0.201 0.000 2.330 118 I HA 0.254 4.423 4.170 -0.000 0.000 0.289 118 I C -0.760 175.139 176.117 -0.364 0.000 1.001 118 I CA -0.300 60.834 61.300 -0.276 0.000 1.193 118 I CB 1.192 38.998 38.000 -0.322 0.000 1.345 118 I HN 0.376 nan 8.210 nan 0.000 0.461 119 I N 6.369 126.802 120.570 -0.230 0.000 2.330 119 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 119 I C 0.749 176.776 176.117 -0.150 0.000 1.001 119 I CA -0.512 60.679 61.300 -0.181 0.000 1.193 119 I CB 0.773 38.700 38.000 -0.121 0.000 1.345 119 I HN 0.560 nan 8.210 nan 0.000 0.461 120 E N 4.480 124.603 120.200 -0.128 0.000 2.816 120 E HA 0.088 4.438 4.350 -0.000 0.000 0.260 120 E C -0.250 176.333 176.600 -0.029 0.000 1.414 120 E CA -0.360 56.007 56.400 -0.055 0.000 1.074 120 E CB 0.745 30.448 29.700 0.003 0.000 1.123 120 E HN 0.547 nan 8.360 nan 0.000 0.664 121 D N -0.937 119.477 120.400 0.023 0.000 2.313 121 D HA 0.049 4.689 4.640 -0.000 0.000 0.247 121 D C -0.274 176.101 176.300 0.126 0.000 1.094 121 D CA -0.377 53.645 54.000 0.038 0.000 0.925 121 D CB 0.548 41.432 40.800 0.140 0.000 1.188 121 D HN 0.488 nan 8.370 nan 0.000 0.430 122 H N -2.410 116.638 119.070 -0.037 0.000 2.862 122 H HA -0.159 4.397 4.556 -0.000 0.000 0.290 122 H C -0.047 175.255 175.328 -0.044 0.000 1.211 122 H CA 0.844 56.872 56.048 -0.033 0.000 1.140 122 H CB -2.066 27.679 29.762 -0.027 0.000 1.341 122 H HN 0.479 nan 8.280 nan 0.000 0.392 123 V N -2.384 117.537 119.914 0.012 0.000 2.567 123 V HA 0.457 4.577 4.120 -0.000 0.000 0.289 123 V C 0.719 176.785 176.094 -0.047 0.000 1.049 123 V CA -0.490 61.796 62.300 -0.023 0.000 0.969 123 V CB 1.983 33.774 31.823 -0.052 0.000 0.995 123 V HN 0.476 nan 8.190 nan 0.000 0.471 124 C N 7.460 126.717 119.300 -0.072 0.000 2.223 124 C HA 0.669 5.129 4.460 -0.000 0.000 0.324 124 C C -0.100 174.724 174.990 -0.276 0.000 1.196 124 C CA -0.610 58.326 59.018 -0.137 0.000 1.628 124 C CB -1.803 25.879 27.740 -0.096 0.000 2.229 124 C HN 0.856 nan 8.230 nan 0.000 0.486 125 I N 6.607 127.058 120.570 -0.200 0.000 2.382 125 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 125 I C 0.370 176.372 176.117 -0.192 0.000 1.007 125 I CA -0.131 61.042 61.300 -0.213 0.000 1.142 125 I CB 1.157 39.076 38.000 -0.136 0.000 1.289 125 I HN 0.650 nan 8.210 nan 0.000 0.453 126 E N 6.836 126.875 120.200 -0.268 0.000 2.376 126 E HA 0.261 4.611 4.350 -0.000 0.000 0.254 126 E C -2.310 174.049 176.600 -0.402 0.000 1.213 126 E CA -1.726 54.503 56.400 -0.285 0.000 0.945 126 E CB 0.389 29.945 29.700 -0.240 0.000 1.057 126 E HN 0.271 nan 8.360 nan 0.000 0.479 127 P HA -0.135 nan 4.420 nan 0.000 0.262 127 P C -0.978 175.991 177.300 -0.552 0.000 1.182 127 P CA 1.041 63.486 63.100 -1.093 0.000 0.761 127 P CB -0.085 30.688 31.700 -1.545 0.000 0.795 128 Y N -1.251 118.921 120.300 -0.213 0.000 4.729 128 Y HA -0.279 4.271 4.550 -0.000 0.000 0.239 128 Y C 0.831 176.674 175.900 -0.096 0.000 1.043 128 Y CA -0.090 57.935 58.100 -0.126 0.000 2.045 128 Y CB -2.008 36.379 38.460 -0.121 0.000 1.599 128 Y HN 0.452 nan 8.280 nan 0.000 0.655 129 A N 0.429 123.246 122.820 -0.005 0.000 2.302 129 A HA 0.723 5.043 4.320 -0.000 0.000 0.285 129 A C -0.100 177.482 177.584 -0.003 0.000 1.105 129 A CA -0.256 51.771 52.037 -0.016 0.000 0.816 129 A CB 0.893 19.851 19.000 -0.070 0.000 1.067 129 A HN 0.191 nan 8.150 nan 0.000 0.489 130 V N 2.127 122.041 119.914 0.001 0.000 2.487 130 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 130 V C -0.592 175.501 176.094 -0.002 0.000 1.028 130 V CA -0.471 61.834 62.300 0.007 0.000 0.860 130 V CB 1.657 33.492 31.823 0.019 0.000 0.991 130 V HN 0.630 nan 8.190 nan 0.000 0.427 131 V N 4.156 124.068 119.914 -0.005 0.000 2.378 131 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 131 V C 0.167 176.261 176.094 -0.000 0.000 1.016 131 V CA -0.375 61.917 62.300 -0.013 0.000 0.840 131 V CB 1.458 33.262 31.823 -0.031 0.000 0.994 131 V HN 1.040 nan 8.190 nan 0.000 0.431 132 C N 3.423 122.712 119.300 -0.018 0.000 2.517 132 C HA 0.423 4.883 4.460 -0.000 0.000 0.357 132 C C 0.817 175.709 174.990 -0.164 0.000 1.485 132 C CA -0.759 58.233 59.018 -0.042 0.000 2.148 132 C CB 0.698 28.421 27.740 -0.029 0.000 2.019 132 C HN 0.950 nan 8.230 nan 0.000 0.576 133 Q N 0.519 120.107 119.800 -0.354 0.000 2.395 133 Q HA 0.013 4.353 4.340 -0.000 0.000 0.271 133 Q C 0.085 175.776 176.000 -0.515 0.000 1.026 133 Q CA 0.315 55.708 55.803 -0.684 0.000 0.900 133 Q CB 0.002 28.253 28.738 -0.812 0.000 1.266 133 Q HN 0.846 nan 8.270 nan 0.000 0.430 134 H N -0.879 117.850 119.070 -0.568 0.000 2.740 134 H HA -0.241 4.315 4.556 -0.000 0.000 0.306 134 H C -0.054 175.041 175.328 -0.388 0.000 1.096 134 H CA 0.796 56.495 56.048 -0.582 0.000 1.155 134 H CB -1.582 27.476 29.762 -1.174 0.000 1.367 134 H HN 0.762 nan 8.280 nan 0.000 0.387 135 A N 0.592 123.304 122.820 -0.180 0.000 2.332 135 A HA 0.374 4.694 4.320 -0.000 0.000 0.258 135 A C 0.354 177.943 177.584 0.009 0.000 1.087 135 A CA -0.144 51.862 52.037 -0.053 0.000 0.802 135 A CB 0.755 19.725 19.000 -0.050 0.000 1.042 135 A HN 0.459 nan 8.150 nan 0.000 0.489 136 H N 0.905 119.957 119.070 -0.030 0.000 3.013 136 H HA 0.473 5.029 4.556 -0.000 0.000 0.326 136 H C -1.857 173.461 175.328 -0.017 0.000 0.973 136 H CA -0.332 55.705 56.048 -0.019 0.000 1.369 136 H CB 1.346 31.108 29.762 0.000 0.000 1.598 136 H HN 0.330 nan 8.280 nan 0.000 0.518 137 V N 4.831 124.742 119.914 -0.004 0.000 2.370 137 V HA 0.383 4.502 4.120 -0.000 0.000 0.283 137 V C 1.212 177.353 176.094 0.077 0.000 1.023 137 V CA -0.453 61.872 62.300 0.042 0.000 0.857 137 V CB 1.350 33.152 31.823 -0.035 0.000 0.985 137 V HN 0.858 nan 8.190 nan 0.000 0.443 138 G N 3.354 112.235 108.800 0.135 0.000 2.651 138 G HA2 0.376 4.336 3.960 -0.000 0.000 0.260 138 G HA3 0.376 4.336 3.960 -0.000 0.000 0.260 138 G C 0.370 175.284 174.900 0.023 0.000 1.216 138 G CA -0.059 45.113 45.100 0.120 0.000 0.913 138 G HN 0.923 nan 8.290 nan 0.000 0.535 139 S N -0.841 114.864 115.700 0.007 0.000 2.560 139 S HA 0.392 4.862 4.470 -0.000 0.000 0.284 139 S C 1.059 175.548 174.600 -0.185 0.000 1.327 139 S CA 0.487 58.661 58.200 -0.043 0.000 1.055 139 S CB 1.038 64.229 63.200 -0.014 0.000 0.868 139 S HN 2.399 nan 8.310 nan 0.000 0.506 140 A N 0.730 123.465 122.820 -0.143 0.000 2.791 140 A HA -0.146 4.174 4.320 -0.000 0.000 0.292 140 A C 0.520 178.016 177.584 -0.147 0.000 1.487 140 A CA 0.365 52.281 52.037 -0.202 0.000 0.760 140 A CB -2.644 16.055 19.000 -0.502 0.000 1.031 140 A HN 0.963 nan 8.150 nan 0.000 0.503 141 C N -1.027 118.234 119.300 -0.065 0.000 2.335 141 C HA 0.735 5.195 4.460 -0.000 0.000 0.363 141 C C 0.583 175.570 174.990 -0.007 0.000 1.198 141 C CA 0.008 59.013 59.018 -0.022 0.000 2.279 141 C CB 1.220 28.944 27.740 -0.027 0.000 2.334 141 C HN 0.792 nan 8.230 nan 0.000 0.559 142 H N 1.391 120.363 119.070 -0.164 0.000 2.646 142 H HA 0.541 5.097 4.556 -0.000 0.000 0.328 142 H C -0.884 174.242 175.328 -0.337 0.000 0.998 142 H CA -0.540 55.324 56.048 -0.306 0.000 1.225 142 H CB 0.314 29.714 29.762 -0.603 0.000 1.457 142 H HN 0.430 nan 8.280 nan 0.000 0.505 143 I N 5.398 125.733 120.570 -0.392 0.000 2.307 143 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 143 I C 1.300 177.220 176.117 -0.328 0.000 1.054 143 I CA -0.203 60.942 61.300 -0.258 0.000 1.218 143 I CB 0.437 38.335 38.000 -0.169 0.000 1.398 143 I HN 0.827 nan 8.210 nan 0.000 0.475 144 G N 4.248 112.953 108.800 -0.159 0.000 2.562 144 G HA2 0.052 4.012 3.960 -0.000 0.000 0.233 144 G HA3 0.052 4.012 3.960 -0.000 0.000 0.233 144 G C 0.443 175.306 174.900 -0.061 0.000 1.266 144 G CA -0.236 44.839 45.100 -0.042 0.000 0.852 144 G HN 0.682 nan 8.290 nan 0.000 0.581 145 S N 0.504 116.183 115.700 -0.035 0.000 2.575 145 S HA 0.352 4.822 4.470 -0.000 0.000 0.295 145 S C 1.809 176.400 174.600 -0.015 0.000 1.267 145 S CA 1.095 59.251 58.200 -0.072 0.000 1.074 145 S CB -0.181 62.983 63.200 -0.060 0.000 0.829 145 S HN 2.383 nan 8.310 nan 0.000 0.497 146 G N 3.711 112.505 108.800 -0.009 0.000 2.220 146 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.269 146 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.269 146 G C 0.454 175.365 174.900 0.019 0.000 0.977 146 G CA 0.447 45.566 45.100 0.031 0.000 0.634 146 G HN 1.029 nan 8.290 nan 0.000 0.539 147 S N -1.123 114.581 115.700 0.007 0.000 2.587 147 S HA 0.475 4.945 4.470 -0.000 0.000 0.260 147 S C 0.309 174.912 174.600 0.004 0.000 1.353 147 S CA 0.426 58.632 58.200 0.010 0.000 0.995 147 S CB 1.828 65.030 63.200 0.004 0.000 0.912 147 S HN 0.888 nan 8.310 nan 0.000 0.568 148 V N 2.449 122.369 119.914 0.010 0.000 2.623 148 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 148 V C -0.958 175.141 176.094 0.010 0.000 1.054 148 V CA -0.649 61.656 62.300 0.009 0.000 0.882 148 V CB 1.721 33.554 31.823 0.016 0.000 1.002 148 V HN 0.623 nan 8.190 nan 0.000 0.424 149 I N 4.357 124.929 120.570 0.004 0.000 2.307 149 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 149 I C 0.997 177.120 176.117 0.010 0.000 1.021 149 I CA -0.006 61.298 61.300 0.006 0.000 1.224 149 I CB 0.957 38.954 38.000 -0.003 0.000 1.376 149 I HN 0.677 nan 8.210 nan 0.000 0.470 150 G N 4.323 113.137 108.800 0.023 0.000 2.634 150 G HA2 0.438 4.398 3.960 -0.000 0.000 0.255 150 G HA3 0.438 4.398 3.960 -0.000 0.000 0.255 150 G C 0.193 175.115 174.900 0.035 0.000 1.205 150 G CA -0.469 44.650 45.100 0.032 0.000 0.884 150 G HN 0.822 nan 8.290 nan 0.000 0.549 151 A N -0.253 122.596 122.820 0.048 0.000 2.573 151 A HA 0.298 4.618 4.320 -0.000 0.000 0.250 151 A C 0.329 178.027 177.584 0.191 0.000 1.049 151 A CA 0.795 52.871 52.037 0.065 0.000 0.767 151 A CB -0.762 18.326 19.000 0.145 0.000 0.965 151 A HN 1.406 nan 8.150 nan 0.000 0.514 152 Y N 0.365 120.687 120.300 0.036 0.000 4.907 152 Y HA -0.240 4.310 4.550 -0.000 0.000 0.246 152 Y C 1.151 177.070 175.900 0.033 0.000 0.968 152 Y CA 1.099 59.225 58.100 0.045 0.000 1.961 152 Y CB -2.064 36.405 38.460 0.015 0.000 1.487 152 Y HN 0.620 nan 8.280 nan 0.000 0.575 153 S N 0.344 116.117 115.700 0.122 0.000 2.601 153 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 153 S C 0.518 175.164 174.600 0.077 0.000 1.305 153 S CA 0.008 58.259 58.200 0.085 0.000 1.022 153 S CB 1.358 64.594 63.200 0.059 0.000 0.940 153 S HN 0.346 nan 8.310 nan 0.000 0.525 154 T N -0.942 113.647 114.554 0.059 0.000 2.861 154 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 154 T C -0.938 173.789 174.700 0.045 0.000 1.003 154 T CA -0.742 61.395 62.100 0.061 0.000 0.977 154 T CB 0.997 69.875 68.868 0.017 0.000 0.996 154 T HN 0.236 nan 8.240 nan 0.000 0.448 155 V N 2.744 122.697 119.914 0.066 0.000 2.409 155 V HA 0.722 4.842 4.120 -0.000 0.000 0.291 155 V C 1.166 177.294 176.094 0.056 0.000 1.020 155 V CA -0.694 61.637 62.300 0.051 0.000 0.848 155 V CB 1.253 33.102 31.823 0.043 0.000 0.990 155 V HN 1.253 nan 8.190 nan 0.000 0.430 156 G N 3.482 112.307 108.800 0.041 0.000 2.634 156 G HA2 0.378 4.338 3.960 -0.000 0.000 0.255 156 G HA3 0.378 4.338 3.960 -0.000 0.000 0.255 156 G C 0.057 174.991 174.900 0.057 0.000 1.205 156 G CA -0.442 44.684 45.100 0.043 0.000 0.884 156 G HN 0.911 nan 8.290 nan 0.000 0.549 157 E N -0.679 119.559 120.200 0.064 0.000 2.398 157 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 157 E C -0.135 176.534 176.600 0.115 0.000 1.046 157 E CA -0.290 56.131 56.400 0.035 0.000 0.908 157 E CB 0.260 29.992 29.700 0.053 0.000 0.963 157 E HN 0.702 nan 8.360 nan 0.000 0.431 158 H N -0.712 118.390 119.070 0.054 0.000 3.211 158 H HA -0.147 4.409 4.556 -0.000 0.000 0.240 158 H C -0.590 174.788 175.328 0.084 0.000 1.148 158 H CA 0.921 57.008 56.048 0.065 0.000 1.160 158 H CB -1.717 28.072 29.762 0.044 0.000 1.232 158 H HN 0.476 nan 8.280 nan 0.000 0.321 159 S N -0.078 115.704 115.700 0.138 0.000 2.564 159 S HA 0.232 4.702 4.470 -0.000 0.000 0.278 159 S C -0.010 174.683 174.600 0.154 0.000 1.333 159 S CA -0.397 57.882 58.200 0.132 0.000 1.048 159 S CB 0.871 64.123 63.200 0.086 0.000 0.900 159 S HN 0.325 nan 8.310 nan 0.000 0.505 160 Y N 3.268 123.583 120.300 0.025 0.000 2.478 160 Y HA 0.492 5.042 4.550 -0.000 0.000 0.329 160 Y C -0.647 175.231 175.900 -0.037 0.000 0.967 160 Y CA -0.550 57.531 58.100 -0.032 0.000 1.255 160 Y CB 0.297 38.679 38.460 -0.130 0.000 1.103 160 Y HN 0.520 nan 8.280 nan 0.000 0.497 161 I N 6.565 127.054 120.570 -0.136 0.000 2.297 161 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 161 I C 0.368 176.418 176.117 -0.112 0.000 1.033 161 I CA -0.309 60.967 61.300 -0.039 0.000 1.253 161 I CB 0.209 38.203 38.000 -0.009 0.000 1.396 161 I HN 0.599 nan 8.210 nan 0.000 0.476 162 H N 6.880 126.003 119.070 0.088 0.000 2.639 162 H HA 0.218 4.774 4.556 -0.000 0.000 0.373 162 H C -2.104 173.269 175.328 0.075 0.000 1.372 162 H CA -1.227 54.891 56.048 0.116 0.000 1.448 162 H CB 0.239 30.105 29.762 0.172 0.000 1.544 162 H HN 0.251 nan 8.280 nan 0.000 0.615 163 P HA 0.019 nan 4.420 nan 0.000 0.272 163 P C -0.221 177.139 177.300 0.101 0.000 1.223 163 P CA -0.101 63.077 63.100 0.131 0.000 0.784 163 P CB 0.525 32.304 31.700 0.132 0.000 0.923 164 R N -1.765 118.773 120.500 0.063 0.000 3.416 164 R HA -0.113 4.227 4.340 -0.000 0.000 0.263 164 R C -0.865 175.465 176.300 0.050 0.000 1.053 164 R CA 0.261 56.389 56.100 0.048 0.000 0.705 164 R CB -3.091 27.235 30.300 0.043 0.000 1.124 164 R HN 0.285 nan 8.270 nan 0.000 0.444 165 V N 0.541 120.488 119.914 0.054 0.000 2.547 165 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 165 V C 0.646 176.762 176.094 0.037 0.000 1.040 165 V CA -0.810 61.521 62.300 0.053 0.000 0.913 165 V CB 2.427 34.292 31.823 0.070 0.000 0.992 165 V HN 0.055 nan 8.190 nan 0.000 0.449 166 V N 6.201 126.136 119.914 0.034 0.000 2.334 166 V HA 0.451 4.571 4.120 -0.000 0.000 0.281 166 V C -0.353 175.760 176.094 0.030 0.000 1.016 166 V CA -0.404 61.913 62.300 0.029 0.000 0.832 166 V CB 1.349 33.188 31.823 0.026 0.000 0.999 166 V HN 0.636 nan 8.190 nan 0.000 0.439 167 I N 6.221 126.808 120.570 0.029 0.000 2.312 167 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 167 I C 0.871 177.008 176.117 0.032 0.000 1.008 167 I CA 0.099 61.418 61.300 0.030 0.000 1.226 167 I CB 0.738 38.756 38.000 0.029 0.000 1.371 167 I HN 0.496 nan 8.210 nan 0.000 0.468 168 R N 4.498 125.019 120.500 0.035 0.000 2.697 168 R HA 0.200 4.540 4.340 -0.000 0.000 0.262 168 R C 0.373 176.702 176.300 0.050 0.000 1.255 168 R CA -0.564 55.560 56.100 0.041 0.000 1.136 168 R CB 0.366 30.691 30.300 0.041 0.000 1.169 168 R HN 0.600 nan 8.270 nan 0.000 0.594 169 E N 1.591 121.827 120.200 0.061 0.000 2.408 169 E HA -0.073 4.277 4.350 -0.000 0.000 0.259 169 E C -0.468 176.177 176.600 0.076 0.000 1.110 169 E CA -0.089 56.361 56.400 0.083 0.000 0.929 169 E CB 0.374 30.131 29.700 0.096 0.000 0.971 169 E HN 0.417 nan 8.360 nan 0.000 0.438 170 R N -0.694 119.866 120.500 0.100 0.000 3.322 170 R HA -0.123 4.217 4.340 -0.000 0.000 0.253 170 R C -0.769 175.547 176.300 0.027 0.000 0.987 170 R CA 0.629 56.768 56.100 0.065 0.000 0.666 170 R CB -2.150 28.166 30.300 0.027 0.000 1.072 170 R HN 0.376 nan 8.270 nan 0.000 0.447 171 V N 0.521 120.456 119.914 0.034 0.000 2.513 171 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 171 V C 0.386 176.483 176.094 0.005 0.000 1.035 171 V CA -0.493 61.813 62.300 0.011 0.000 0.889 171 V CB 2.015 33.850 31.823 0.021 0.000 0.988 171 V HN 0.301 nan 8.190 nan 0.000 0.440 172 S N 5.975 121.662 115.700 -0.021 0.000 2.448 172 S HA 0.638 5.108 4.470 -0.000 0.000 0.320 172 S C -0.745 173.848 174.600 -0.012 0.000 1.071 172 S CA -0.647 57.540 58.200 -0.022 0.000 1.113 172 S CB 0.100 63.269 63.200 -0.053 0.000 0.972 172 S HN 0.469 nan 8.310 nan 0.000 0.465 173 I N 4.666 125.238 120.570 0.003 0.000 2.404 173 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 173 I C 1.220 177.345 176.117 0.012 0.000 0.992 173 I CA -0.548 60.759 61.300 0.012 0.000 1.149 173 I CB 0.816 38.832 38.000 0.026 0.000 1.315 173 I HN 0.740 nan 8.210 nan 0.000 0.446 174 G N 6.047 114.854 108.800 0.012 0.000 2.494 174 G HA2 0.313 4.273 3.960 -0.000 0.000 0.270 174 G HA3 0.313 4.273 3.960 -0.000 0.000 0.270 174 G C -0.034 174.888 174.900 0.036 0.000 1.423 174 G CA -0.625 44.484 45.100 0.015 0.000 1.055 174 G HN 0.577 nan 8.290 nan 0.000 0.536 175 K N -0.269 120.157 120.400 0.043 0.000 2.202 175 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 175 K C 0.162 176.809 176.600 0.078 0.000 1.010 175 K CA -0.415 55.916 56.287 0.073 0.000 0.940 175 K CB 0.910 33.456 32.500 0.076 0.000 0.983 175 K HN 0.505 nan 8.250 nan 0.000 0.475 176 R N -0.743 119.827 120.500 0.117 0.000 3.627 176 R HA -0.169 4.171 4.340 -0.000 0.000 0.281 176 R C -0.565 175.786 176.300 0.085 0.000 1.140 176 R CA 0.118 56.281 56.100 0.105 0.000 0.761 176 R CB -1.873 28.463 30.300 0.060 0.000 1.181 176 R HN 0.317 nan 8.270 nan 0.000 0.472 177 V N 1.296 121.264 119.914 0.089 0.000 2.644 177 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 177 V C 0.773 176.935 176.094 0.113 0.000 1.053 177 V CA -0.233 62.115 62.300 0.080 0.000 0.987 177 V CB 1.754 33.614 31.823 0.063 0.000 1.006 177 V HN 0.132 nan 8.190 nan 0.000 0.472 178 I N 5.122 125.760 120.570 0.114 0.000 2.433 178 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 178 I C -0.644 175.574 176.117 0.169 0.000 1.001 178 I CA -0.244 61.156 61.300 0.167 0.000 1.119 178 I CB 1.686 39.773 38.000 0.146 0.000 1.289 178 I HN 0.381 nan 8.210 nan 0.000 0.438 179 I N 5.611 126.318 120.570 0.228 0.000 2.439 179 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 179 I C -0.163 176.135 176.117 0.302 0.000 1.021 179 I CA -0.838 60.579 61.300 0.196 0.000 1.091 179 I CB 1.501 39.580 38.000 0.132 0.000 1.242 179 I HN 0.490 nan 8.210 nan 0.000 0.439 180 Q N 5.746 125.654 119.800 0.181 0.000 2.500 180 Q HA 0.334 4.674 4.340 -0.000 0.000 0.215 180 Q C -2.295 173.747 176.000 0.070 0.000 1.062 180 Q CA -1.639 54.199 55.803 0.058 0.000 0.996 180 Q CB 0.155 28.864 28.738 -0.049 0.000 1.239 180 Q HN 0.273 nan 8.270 nan 0.000 0.578 181 P HA -0.009 nan 4.420 nan 0.000 0.262 181 P C 0.429 177.750 177.300 0.035 0.000 1.182 181 P CA 1.273 64.399 63.100 0.044 0.000 0.761 181 P CB 0.204 31.905 31.700 0.003 0.000 0.795 182 G N 1.701 110.530 108.800 0.048 0.000 2.176 182 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 182 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 182 G C 0.502 175.420 174.900 0.030 0.000 0.979 182 G CA 0.003 45.123 45.100 0.033 0.000 0.641 182 G HN 0.842 nan 8.290 nan 0.000 0.530 183 A N -0.605 122.237 122.820 0.037 0.000 2.448 183 A HA 0.595 4.915 4.320 -0.000 0.000 0.239 183 A C 0.383 177.986 177.584 0.032 0.000 1.080 183 A CA 0.930 52.987 52.037 0.033 0.000 0.779 183 A CB 0.825 19.851 19.000 0.043 0.000 1.026 183 A HN 1.250 nan 8.150 nan 0.000 0.499 184 V N 3.523 123.452 119.914 0.026 0.000 2.447 184 V HA 0.295 4.415 4.120 -0.000 0.000 0.292 184 V C -0.748 175.360 176.094 0.024 0.000 1.021 184 V CA -0.343 61.972 62.300 0.025 0.000 0.850 184 V CB 1.163 32.998 31.823 0.021 0.000 1.005 184 V HN 0.647 nan 8.190 nan 0.000 0.426 185 I N 3.720 124.306 120.570 0.027 0.000 2.362 185 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 185 I C 1.041 177.174 176.117 0.027 0.000 0.994 185 I CA -0.121 61.194 61.300 0.025 0.000 1.158 185 I CB 0.850 38.865 38.000 0.026 0.000 1.315 185 I HN 0.872 nan 8.210 nan 0.000 0.451 186 G N 4.424 113.240 108.800 0.027 0.000 2.164 186 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 186 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 186 G C 0.227 175.147 174.900 0.032 0.000 1.031 186 G CA 0.194 45.314 45.100 0.033 0.000 0.730 186 G HN 0.796 nan 8.290 nan 0.000 0.501 187 S N -1.272 114.443 115.700 0.024 0.000 2.608 187 S HA 0.581 5.051 4.470 -0.000 0.000 0.261 187 S C 0.932 175.528 174.600 -0.006 0.000 1.314 187 S CA -0.130 58.082 58.200 0.019 0.000 0.992 187 S CB 1.374 64.586 63.200 0.020 0.000 0.935 187 S HN 0.893 nan 8.310 nan 0.000 0.564 188 C N 1.779 121.059 119.300 -0.033 0.000 2.527 188 C HA 0.674 5.134 4.460 -0.000 0.000 0.396 188 C C 1.611 176.409 174.990 -0.320 0.000 1.289 188 C CA -0.619 58.295 59.018 -0.173 0.000 2.047 188 C CB -0.686 26.987 27.740 -0.111 0.000 2.568 188 C HN 1.023 nan 8.230 nan 0.000 0.573 189 G N 0.814 109.179 108.800 -0.725 0.000 2.690 189 G HA2 0.253 4.213 3.960 -0.000 0.000 0.239 189 G HA3 0.253 4.213 3.960 -0.000 0.000 0.239 189 G C -0.549 174.078 174.900 -0.455 0.000 1.233 189 G CA -0.212 44.572 45.100 -0.528 0.000 0.847 189 G HN 0.697 nan 8.290 nan 0.000 0.588 190 F N 1.719 121.549 119.950 -0.200 0.000 2.467 190 F HA 0.529 5.056 4.527 -0.000 0.000 0.349 190 F C 0.744 176.475 175.800 -0.115 0.000 1.182 190 F CA -0.613 57.340 58.000 -0.077 0.000 1.279 190 F CB 0.347 39.418 39.000 0.118 0.000 1.626 190 F HN 0.459 nan 8.300 nan 0.000 0.596 191 G N 3.696 112.173 108.800 -0.538 0.000 2.683 191 G HA2 0.513 4.472 3.960 -0.000 0.000 0.299 191 G HA3 0.513 4.472 3.960 -0.000 0.000 0.299 191 G C -2.006 172.558 174.900 -0.560 0.000 1.432 191 G CA -0.356 44.535 45.100 -0.349 0.000 0.978 191 G HN 0.337 nan 8.290 nan 0.000 0.513 192 Y N 0.390 120.623 120.300 -0.110 0.000 2.581 192 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 192 Y C 0.178 176.072 175.900 -0.011 0.000 1.036 192 Y CA -1.119 56.937 58.100 -0.074 0.000 1.042 192 Y CB 2.759 41.149 38.460 -0.117 0.000 1.289 192 Y HN 0.597 nan 8.280 nan 0.000 0.471 193 V N -0.958 119.057 119.914 0.168 0.000 2.547 193 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 193 V C -0.523 175.639 176.094 0.113 0.000 1.040 193 V CA -0.411 61.956 62.300 0.110 0.000 0.913 193 V CB 1.465 33.312 31.823 0.041 0.000 0.992 193 V HN 0.790 nan 8.190 nan 0.000 0.449 194 T N 4.886 119.488 114.554 0.079 0.000 2.749 194 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 194 T C 0.042 174.713 174.700 -0.049 0.000 0.970 194 T CA 0.093 62.201 62.100 0.013 0.000 0.980 194 T CB 0.859 69.762 68.868 0.058 0.000 0.924 194 T HN 1.341 nan 8.240 nan 0.000 0.456 195 S N 1.834 117.464 115.700 -0.116 0.000 2.651 195 S HA 0.702 5.172 4.470 -0.000 0.000 0.279 195 S C 0.183 174.631 174.600 -0.253 0.000 1.148 195 S CA -0.225 57.881 58.200 -0.156 0.000 0.837 195 S CB 1.296 64.422 63.200 -0.122 0.000 1.138 195 S HN 1.659 nan 8.310 nan 0.000 0.478 196 A N 0.342 122.915 122.820 -0.412 0.000 2.687 196 A HA -0.053 4.267 4.320 -0.000 0.000 0.299 196 A C 0.495 177.725 177.584 -0.591 0.000 1.497 196 A CA 0.741 52.380 52.037 -0.664 0.000 0.751 196 A CB -2.883 15.900 19.000 -0.362 0.000 1.048 196 A HN 2.027 nan 8.150 nan 0.000 0.464 197 F N -3.490 116.427 119.950 -0.055 0.000 2.807 197 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 197 F C 1.599 177.346 175.800 -0.087 0.000 1.024 197 F CA 1.096 59.064 58.000 -0.054 0.000 1.008 197 F CB -1.644 37.335 39.000 -0.036 0.000 1.142 197 F HN 2.175 nan 8.300 nan 0.000 0.829 198 G N 0.132 108.906 108.800 -0.044 0.000 2.149 198 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 198 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 198 G C -0.065 174.556 174.900 -0.465 0.000 1.018 198 G CA 0.027 45.015 45.100 -0.187 0.000 0.728 198 G HN 0.671 nan 8.290 nan 0.000 0.508 199 Q N 0.220 119.787 119.800 -0.388 0.000 2.235 199 Q HA 0.481 4.821 4.340 -0.000 0.000 0.250 199 Q C -0.461 175.261 176.000 -0.463 0.000 0.909 199 Q CA -0.537 55.021 55.803 -0.408 0.000 0.910 199 Q CB 1.179 29.801 28.738 -0.194 0.000 1.223 199 Q HN 0.547 nan 8.270 nan 0.000 0.432 200 H N 1.949 120.976 119.070 -0.072 0.000 2.551 200 H HA 0.316 4.872 4.556 -0.000 0.000 0.321 200 H C -0.522 174.811 175.328 0.007 0.000 1.028 200 H CA -0.672 55.323 56.048 -0.089 0.000 1.215 200 H CB 0.927 30.500 29.762 -0.314 0.000 1.414 200 H HN 0.197 nan 8.280 nan 0.000 0.480 201 K N 1.892 122.416 120.400 0.206 0.000 2.159 201 K HA 0.134 4.454 4.320 -0.000 0.000 0.266 201 K C 0.019 176.847 176.600 0.380 0.000 0.975 201 K CA -0.878 55.543 56.287 0.223 0.000 0.865 201 K CB 1.438 34.002 32.500 0.106 0.000 1.087 201 K HN 0.641 nan 8.250 nan 0.000 0.446 202 H N 2.135 121.349 119.070 0.240 0.000 2.886 202 H HA 0.138 4.694 4.556 -0.000 0.000 0.329 202 H C -0.730 174.591 175.328 -0.011 0.000 1.044 202 H CA 0.274 56.393 56.048 0.118 0.000 1.456 202 H CB 0.177 30.007 29.762 0.114 0.000 1.464 202 H HN 0.348 nan 8.280 nan 0.000 0.573 203 L N 6.250 127.154 121.223 -0.531 0.000 2.294 203 L HA 0.274 4.614 4.340 -0.000 0.000 0.283 203 L C 0.160 176.699 176.870 -0.552 0.000 1.015 203 L CA -0.869 53.704 54.840 -0.445 0.000 0.831 203 L CB 1.097 42.950 42.059 -0.343 0.000 1.217 203 L HN 0.585 nan 8.230 nan 0.000 0.420 204 K N 2.648 122.786 120.400 -0.437 0.000 2.466 204 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 204 K C -0.614 175.892 176.600 -0.157 0.000 1.048 204 K CA 0.192 56.339 56.287 -0.234 0.000 1.088 204 K CB 0.131 32.575 32.500 -0.092 0.000 0.884 204 K HN 0.390 nan 8.250 nan 0.000 0.478 205 H N 2.712 121.689 119.070 -0.156 0.000 2.594 205 H HA 0.166 4.722 4.556 -0.000 0.000 0.304 205 H C 0.498 175.811 175.328 -0.025 0.000 1.068 205 H CA -0.204 55.791 56.048 -0.089 0.000 1.308 205 H CB 0.568 30.273 29.762 -0.094 0.000 1.409 205 H HN 0.411 nan 8.280 nan 0.000 0.460 206 L N 2.493 123.750 121.223 0.056 0.000 3.184 206 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 206 L C 1.395 178.317 176.870 0.087 0.000 1.218 206 L CA -0.160 54.715 54.840 0.059 0.000 1.028 206 L CB 0.698 42.774 42.059 0.028 0.000 1.400 206 L HN 0.659 nan 8.230 nan 0.000 0.591 207 G N 0.349 109.208 108.800 0.100 0.000 2.621 207 G HA2 0.333 4.292 3.960 -0.000 0.000 0.271 207 G HA3 0.333 4.292 3.960 -0.000 0.000 0.271 207 G C -0.184 174.831 174.900 0.192 0.000 1.236 207 G CA -0.305 44.893 45.100 0.164 0.000 0.958 207 G HN 0.039 nan 8.290 nan 0.000 0.512 208 K N -1.723 118.857 120.400 0.300 0.000 2.393 208 K HA 0.653 4.973 4.320 -0.000 0.000 0.241 208 K C -1.085 175.545 176.600 0.051 0.000 1.055 208 K CA -0.807 55.511 56.287 0.052 0.000 0.951 208 K CB 1.979 34.348 32.500 -0.219 0.000 1.285 208 K HN 0.189 nan 8.250 nan 0.000 0.500 209 V N 1.783 121.691 119.914 -0.010 0.000 2.540 209 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 209 V C -0.873 175.192 176.094 -0.047 0.000 1.035 209 V CA -0.851 61.445 62.300 -0.006 0.000 0.873 209 V CB 1.450 33.279 31.823 0.010 0.000 0.992 209 V HN 0.501 nan 8.190 nan 0.000 0.428 210 I N 5.678 126.219 120.570 -0.047 0.000 2.362 210 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 210 I C -0.416 175.683 176.117 -0.031 0.000 0.994 210 I CA -0.080 61.186 61.300 -0.056 0.000 1.158 210 I CB 1.536 39.493 38.000 -0.071 0.000 1.315 210 I HN 0.344 nan 8.210 nan 0.000 0.451 211 I N 6.004 126.560 120.570 -0.024 0.000 2.355 211 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 211 I C 0.414 176.520 176.117 -0.018 0.000 0.999 211 I CA -0.521 60.769 61.300 -0.017 0.000 1.163 211 I CB 0.948 38.947 38.000 -0.002 0.000 1.316 211 I HN 0.613 nan 8.210 nan 0.000 0.454 212 E N 3.772 123.956 120.200 -0.028 0.000 2.376 212 E HA 0.116 4.466 4.350 -0.000 0.000 0.254 212 E C -0.488 176.102 176.600 -0.016 0.000 1.213 212 E CA -0.649 55.734 56.400 -0.028 0.000 0.945 212 E CB 0.861 30.533 29.700 -0.047 0.000 1.057 212 E HN 0.422 nan 8.360 nan 0.000 0.479 213 D N 1.553 121.947 120.400 -0.010 0.000 2.419 213 D HA -0.056 4.584 4.640 -0.000 0.000 0.236 213 D C -0.090 176.214 176.300 0.006 0.000 1.165 213 D CA 0.618 54.622 54.000 0.007 0.000 0.882 213 D CB 0.285 41.092 40.800 0.012 0.000 1.201 213 D HN 0.410 nan 8.370 nan 0.000 0.443 214 D N -1.046 119.368 120.400 0.023 0.000 3.059 214 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 214 D C -0.261 176.052 176.300 0.021 0.000 1.169 214 D CA 0.445 54.462 54.000 0.028 0.000 0.902 214 D CB -1.212 39.610 40.800 0.036 0.000 1.116 214 D HN 0.094 nan 8.370 nan 0.000 0.417 215 V N 0.708 120.629 119.914 0.013 0.000 2.649 215 V HA 0.188 4.308 4.120 -0.000 0.000 0.292 215 V C 0.757 176.867 176.094 0.027 0.000 1.055 215 V CA 0.183 62.487 62.300 0.006 0.000 1.023 215 V CB 1.818 33.636 31.823 -0.007 0.000 0.992 215 V HN -0.016 nan 8.190 nan 0.000 0.480 216 E N 4.065 124.280 120.200 0.025 0.000 2.222 216 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 216 E C -1.340 175.279 176.600 0.032 0.000 0.884 216 E CA -0.641 55.782 56.400 0.039 0.000 0.764 216 E CB 2.691 32.414 29.700 0.037 0.000 1.169 216 E HN 0.488 nan 8.360 nan 0.000 0.413 217 I N 1.876 122.473 120.570 0.045 0.000 2.418 217 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 217 I C 0.643 176.783 176.117 0.039 0.000 1.008 217 I CA -0.476 60.845 61.300 0.035 0.000 1.104 217 I CB 1.897 39.919 38.000 0.037 0.000 1.264 217 I HN 0.538 nan 8.210 nan 0.000 0.438 218 G N 3.748 112.561 108.800 0.021 0.000 2.588 218 G HA2 0.578 4.538 3.960 -0.000 0.000 0.278 218 G HA3 0.578 4.538 3.960 -0.000 0.000 0.278 218 G C -0.174 174.732 174.900 0.010 0.000 1.307 218 G CA -0.478 44.629 45.100 0.012 0.000 1.016 218 G HN 0.762 nan 8.290 nan 0.000 0.503 219 A N -0.387 122.430 122.820 -0.005 0.000 2.440 219 A HA 0.420 4.740 4.320 -0.000 0.000 0.251 219 A C 0.978 178.563 177.584 0.001 0.000 1.089 219 A CA 0.031 52.064 52.037 -0.006 0.000 0.779 219 A CB -0.105 18.880 19.000 -0.024 0.000 1.022 219 A HN 0.895 nan 8.150 nan 0.000 0.492 220 N N 0.115 118.820 118.700 0.007 0.000 2.693 220 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 220 N C -0.021 175.493 175.510 0.005 0.000 1.119 220 N CA 1.737 54.792 53.050 0.007 0.000 0.717 220 N CB -1.502 36.987 38.487 0.003 0.000 1.071 220 N HN 0.708 nan 8.380 nan 0.000 0.555 221 T N 0.479 115.038 114.554 0.008 0.000 2.909 221 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 221 T C 0.662 175.366 174.700 0.007 0.000 1.005 221 T CA -0.050 62.053 62.100 0.005 0.000 1.084 221 T CB 1.125 69.996 68.868 0.005 0.000 0.975 221 T HN 0.305 nan 8.240 nan 0.000 0.509 222 T N 1.119 115.674 114.554 0.002 0.000 2.807 222 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 222 T C -0.516 174.186 174.700 0.003 0.000 0.993 222 T CA -0.815 61.288 62.100 0.004 0.000 0.970 222 T CB 0.385 69.254 68.868 0.001 0.000 0.950 222 T HN 0.442 nan 8.240 nan 0.000 0.441 223 I N 3.043 123.618 120.570 0.008 0.000 2.448 223 I HA 0.301 4.471 4.170 -0.000 0.000 0.281 223 I C -0.628 175.498 176.117 0.015 0.000 1.027 223 I CA -0.925 60.379 61.300 0.007 0.000 1.111 223 I CB 1.461 39.464 38.000 0.006 0.000 1.236 223 I HN 0.592 nan 8.210 nan 0.000 0.452 224 D N 5.881 126.292 120.400 0.019 0.000 2.339 224 D HA 0.194 4.834 4.640 -0.000 0.000 0.245 224 D C 0.332 176.660 176.300 0.046 0.000 1.115 224 D CA -0.209 53.809 54.000 0.029 0.000 0.917 224 D CB 1.129 41.955 40.800 0.043 0.000 1.192 224 D HN 0.494 nan 8.370 nan 0.000 0.428 225 R N 0.056 120.589 120.500 0.055 0.000 2.500 225 R HA 0.579 4.919 4.340 -0.000 0.000 0.275 225 R C 0.546 176.937 176.300 0.151 0.000 1.051 225 R CA -0.840 55.313 56.100 0.089 0.000 1.088 225 R CB 0.416 30.770 30.300 0.090 0.000 1.063 225 R HN 0.301 nan 8.270 nan 0.000 0.511 226 G N 0.931 109.805 108.800 0.124 0.000 2.716 226 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.251 226 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.251 226 G C 0.336 175.280 174.900 0.073 0.000 1.224 226 G CA -0.568 44.582 45.100 0.082 0.000 0.891 226 G HN 0.822 nan 8.290 nan 0.000 0.561 227 R N -0.224 120.198 120.500 -0.131 0.000 2.062 227 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 227 R C 1.692 177.951 176.300 -0.069 0.000 1.128 227 R CA 2.102 58.020 56.100 -0.304 0.000 0.960 227 R CB -0.112 29.991 30.300 -0.328 0.000 0.855 227 R HN 0.696 nan 8.270 nan 0.000 0.432 228 F N -2.752 117.134 119.950 -0.108 0.000 2.764 228 F HA 0.479 5.006 4.527 0.000 0.000 0.342 228 F C 0.317 176.017 175.800 -0.168 0.000 0.873 228 F CA -0.908 57.029 58.000 -0.105 0.000 1.086 228 F CB -0.116 38.816 39.000 -0.113 0.000 0.937 228 F HN -0.346 nan 8.300 nan 0.000 0.623 229 K N 1.040 120.945 120.400 -0.825 0.000 2.583 229 K HA 0.296 4.616 4.320 -0.000 0.000 0.266 229 K C -0.603 175.697 176.600 -0.501 0.000 1.037 229 K CA -0.315 55.533 56.287 -0.732 0.000 0.996 229 K CB 0.066 32.159 32.500 -0.679 0.000 1.307 229 K HN 0.156 nan 8.250 nan 0.000 0.502 230 H N -0.748 118.247 119.070 -0.125 0.000 2.622 230 H HA 0.287 4.843 4.556 -0.000 0.000 0.363 230 H C -0.559 174.727 175.328 -0.069 0.000 1.151 230 H CA -0.660 55.345 56.048 -0.071 0.000 1.184 230 H CB 1.444 31.180 29.762 -0.044 0.000 1.643 230 H HN 0.324 nan 8.280 nan 0.000 0.531 231 S N 1.329 117.084 115.700 0.092 0.000 2.513 231 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 231 S C 0.085 174.699 174.600 0.024 0.000 1.254 231 S CA -0.729 57.487 58.200 0.027 0.000 1.053 231 S CB 0.852 64.062 63.200 0.018 0.000 0.958 231 S HN 0.313 nan 8.310 nan 0.000 0.491 232 V N 3.440 123.353 119.914 -0.002 0.000 2.569 232 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 232 V C -0.669 175.406 176.094 -0.032 0.000 1.044 232 V CA -0.789 61.504 62.300 -0.012 0.000 0.874 232 V CB 1.851 33.671 31.823 -0.004 0.000 1.002 232 V HN 0.679 nan 8.190 nan 0.000 0.424 233 V N 5.359 125.252 119.914 -0.035 0.000 2.328 233 V HA 0.508 4.628 4.120 -0.000 0.000 0.278 233 V C 0.398 176.454 176.094 -0.063 0.000 1.021 233 V CA -0.834 61.437 62.300 -0.049 0.000 0.838 233 V CB 1.236 33.037 31.823 -0.038 0.000 0.999 233 V HN 0.764 nan 8.190 nan 0.000 0.447 234 R N 2.172 122.618 120.500 -0.089 0.000 2.637 234 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 234 R C 0.430 176.637 176.300 -0.155 0.000 1.089 234 R CA -0.600 55.430 56.100 -0.117 0.000 1.177 234 R CB 0.534 30.749 30.300 -0.142 0.000 1.091 234 R HN 0.810 nan 8.270 nan 0.000 0.540 235 E N 0.136 120.237 120.200 -0.165 0.000 3.231 235 E HA -0.190 4.160 4.350 -0.000 0.000 0.271 235 E C 0.697 177.137 176.600 -0.268 0.000 0.877 235 E CA 1.488 57.780 56.400 -0.180 0.000 0.973 235 E CB 0.009 29.602 29.700 -0.177 0.000 0.922 235 E HN 0.760 nan 8.360 nan 0.000 0.532 236 G N 3.043 111.781 108.800 -0.103 0.000 2.175 236 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 236 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 236 G C 0.228 175.122 174.900 -0.011 0.000 0.979 236 G CA 0.456 45.557 45.100 0.001 0.000 0.663 236 G HN 0.526 nan 8.290 nan 0.000 0.533 237 S N 0.716 116.367 115.700 -0.082 0.000 2.584 237 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 237 S C 0.218 174.807 174.600 -0.019 0.000 1.311 237 S CA -0.227 57.939 58.200 -0.058 0.000 1.034 237 S CB 1.110 64.256 63.200 -0.091 0.000 0.939 237 S HN 0.337 nan 8.310 nan 0.000 0.513 238 K N 2.703 123.098 120.400 -0.007 0.000 2.376 238 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 238 K C -0.985 175.615 176.600 -0.001 0.000 0.939 238 K CA -0.216 56.073 56.287 0.004 0.000 0.809 238 K CB 1.628 34.136 32.500 0.013 0.000 1.121 238 K HN 0.499 nan 8.250 nan 0.000 0.425 239 I N 1.868 122.439 120.570 0.002 0.000 2.406 239 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 239 I C 0.660 176.779 176.117 0.004 0.000 0.999 239 I CA -0.689 60.610 61.300 -0.001 0.000 1.124 239 I CB 1.734 39.731 38.000 -0.004 0.000 1.289 239 I HN 0.501 nan 8.210 nan 0.000 0.441 240 D N 4.192 124.592 120.400 0.001 0.000 2.249 240 D HA 0.157 4.797 4.640 -0.000 0.000 0.269 240 D C -0.164 176.136 176.300 -0.000 0.000 1.220 240 D CA 0.122 54.123 54.000 0.001 0.000 1.016 240 D CB 0.586 41.386 40.800 0.000 0.000 1.133 240 D HN 0.366 nan 8.370 nan 0.000 0.533 241 N N 0.065 118.764 118.700 -0.002 0.000 2.495 241 N HA 0.200 4.940 4.740 -0.000 0.000 0.280 241 N C -0.258 175.250 175.510 -0.004 0.000 1.168 241 N CA -0.513 52.535 53.050 -0.004 0.000 0.978 241 N CB 0.609 39.092 38.487 -0.006 0.000 1.191 241 N HN 0.242 nan 8.380 nan 0.000 0.497 242 L N -0.556 120.664 121.223 -0.004 0.000 3.829 242 L HA -0.177 4.163 4.340 -0.000 0.000 0.440 242 L C -0.765 176.099 176.870 -0.009 0.000 1.192 242 L CA 0.580 55.416 54.840 -0.006 0.000 0.848 242 L CB -2.539 39.516 42.059 -0.007 0.000 1.744 242 L HN 0.291 nan 8.230 nan 0.000 0.920 243 V N -0.229 119.680 119.914 -0.008 0.000 2.612 243 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 243 V C 0.574 176.659 176.094 -0.015 0.000 1.046 243 V CA -0.649 61.644 62.300 -0.012 0.000 0.946 243 V CB 2.079 33.896 31.823 -0.010 0.000 1.003 243 V HN 0.481 nan 8.190 nan 0.000 0.459 244 Q N 4.061 123.848 119.800 -0.021 0.000 2.347 244 Q HA 0.446 4.786 4.340 -0.000 0.000 0.262 244 Q C -1.301 174.682 176.000 -0.028 0.000 0.980 244 Q CA -0.245 55.543 55.803 -0.025 0.000 0.867 244 Q CB 1.075 29.792 28.738 -0.035 0.000 1.242 244 Q HN 0.538 nan 8.270 nan 0.000 0.453 245 I N 3.722 124.278 120.570 -0.024 0.000 2.312 245 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 245 I C 0.235 176.335 176.117 -0.028 0.000 1.008 245 I CA -0.634 60.647 61.300 -0.032 0.000 1.226 245 I CB 0.318 38.302 38.000 -0.027 0.000 1.371 245 I HN 0.774 nan 8.210 nan 0.000 0.468 246 A N 6.855 129.643 122.820 -0.052 0.000 2.272 246 A HA 0.357 4.677 4.320 -0.000 0.000 0.275 246 A C 0.476 178.012 177.584 -0.080 0.000 1.096 246 A CA -0.463 51.547 52.037 -0.046 0.000 0.822 246 A CB 0.123 19.067 19.000 -0.094 0.000 1.088 246 A HN 0.824 nan 8.150 nan 0.000 0.495 247 H N -0.131 118.931 119.070 -0.012 0.000 3.094 247 H HA 0.035 4.591 4.556 -0.000 0.000 0.320 247 H C 0.529 175.827 175.328 -0.050 0.000 1.000 247 H CA 0.990 57.034 56.048 -0.006 0.000 1.413 247 H CB 0.035 29.834 29.762 0.060 0.000 1.405 247 H HN 0.923 nan 8.280 nan 0.000 0.586 248 Q N 0.029 119.820 119.800 -0.016 0.000 2.461 248 Q HA -0.175 4.165 4.340 -0.000 0.000 0.273 248 Q C -1.424 174.491 176.000 -0.141 0.000 1.163 248 Q CA 1.082 56.831 55.803 -0.089 0.000 0.929 248 Q CB -2.144 26.513 28.738 -0.135 0.000 1.334 248 Q HN 0.428 nan 8.270 nan 0.000 0.499 249 V N 1.396 121.228 119.914 -0.138 0.000 2.637 249 V HA 0.118 4.238 4.120 -0.000 0.000 0.296 249 V C 0.703 176.748 176.094 -0.082 0.000 1.046 249 V CA 0.578 62.803 62.300 -0.126 0.000 1.066 249 V CB 1.264 33.017 31.823 -0.116 0.000 0.968 249 V HN 0.405 nan 8.190 nan 0.000 0.483 250 E N 3.529 123.682 120.200 -0.078 0.000 2.165 250 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 250 E C -1.329 175.233 176.600 -0.062 0.000 0.889 250 E CA -0.550 55.814 56.400 -0.059 0.000 0.756 250 E CB 2.187 31.856 29.700 -0.051 0.000 1.131 250 E HN 0.435 nan 8.360 nan 0.000 0.411 251 V N 2.634 122.511 119.914 -0.062 0.000 2.435 251 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 251 V C 0.941 176.981 176.094 -0.089 0.000 1.030 251 V CA -0.674 61.583 62.300 -0.071 0.000 0.881 251 V CB 1.551 33.334 31.823 -0.067 0.000 0.983 251 V HN 0.833 nan 8.190 nan 0.000 0.445 252 G N 3.720 112.459 108.800 -0.102 0.000 2.527 252 G HA2 0.236 4.196 3.960 -0.000 0.000 0.279 252 G HA3 0.236 4.196 3.960 -0.000 0.000 0.279 252 G C -0.168 174.608 174.900 -0.207 0.000 1.374 252 G CA -0.416 44.602 45.100 -0.137 0.000 1.053 252 G HN 0.730 nan 8.290 nan 0.000 0.539 253 Q N -0.768 118.849 119.800 -0.305 0.000 2.227 253 Q HA 0.275 4.615 4.340 -0.000 0.000 0.245 253 Q C -0.447 175.209 176.000 -0.573 0.000 0.926 253 Q CA -0.772 54.711 55.803 -0.534 0.000 0.895 253 Q CB 0.928 29.241 28.738 -0.710 0.000 1.230 253 Q HN 0.674 nan 8.270 nan 0.000 0.450 254 H N -1.077 117.865 119.070 -0.214 0.000 2.626 254 H HA -0.129 4.427 4.556 -0.000 0.000 0.317 254 H C -0.864 174.342 175.328 -0.203 0.000 1.140 254 H CA 0.688 56.618 56.048 -0.198 0.000 1.134 254 H CB -1.782 27.842 29.762 -0.230 0.000 1.486 254 H HN 0.442 nan 8.280 nan 0.000 0.417 255 S N 0.189 115.828 115.700 -0.102 0.000 2.664 255 S HA 0.756 5.226 4.470 -0.000 0.000 0.304 255 S C 0.701 175.281 174.600 -0.034 0.000 1.099 255 S CA -0.868 57.288 58.200 -0.073 0.000 1.003 255 S CB 2.337 65.479 63.200 -0.096 0.000 1.092 255 S HN 0.261 nan 8.310 nan 0.000 0.525 256 M N 2.360 121.950 119.600 -0.017 0.000 2.263 256 M HA 0.478 4.958 4.480 -0.000 0.000 0.295 256 M C -1.636 174.659 176.300 -0.008 0.000 1.028 256 M CA -0.305 54.992 55.300 -0.006 0.000 0.921 256 M CB 1.523 34.127 32.600 0.008 0.000 1.601 256 M HN 0.457 nan 8.290 nan 0.000 0.440 257 I N 3.470 124.034 120.570 -0.009 0.000 2.355 257 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 257 I C -0.023 176.092 176.117 -0.002 0.000 0.999 257 I CA -0.695 60.600 61.300 -0.008 0.000 1.163 257 I CB 1.523 39.514 38.000 -0.015 0.000 1.316 257 I HN 0.325 nan 8.210 nan 0.000 0.454 258 V N 4.798 124.713 119.914 0.001 0.000 3.214 258 V HA 0.483 4.602 4.120 -0.000 0.000 0.306 258 V C 0.930 177.024 176.094 0.002 0.000 1.078 258 V CA -0.827 61.475 62.300 0.004 0.000 1.077 258 V CB 1.380 33.208 31.823 0.008 0.000 1.121 258 V HN 0.844 nan 8.190 nan 0.000 0.468 259 A N 1.132 123.953 122.820 0.002 0.000 2.520 259 A HA 0.267 4.587 4.320 -0.000 0.000 0.235 259 A C 0.855 178.438 177.584 -0.001 0.000 1.065 259 A CA 0.604 52.641 52.037 -0.000 0.000 0.764 259 A CB -0.374 18.626 19.000 0.000 0.000 1.002 259 A HN 1.054 nan 8.150 nan 0.000 0.502 260 Q N -1.740 118.057 119.800 -0.004 0.000 2.324 260 Q HA -0.260 4.080 4.340 -0.000 0.000 0.200 260 Q C 0.596 176.592 176.000 -0.007 0.000 0.645 260 Q CA 0.773 56.572 55.803 -0.006 0.000 1.377 260 Q CB -2.270 26.466 28.738 -0.003 0.000 1.486 260 Q HN 1.406 nan 8.270 nan 0.000 0.796 261 A N 0.225 123.041 122.820 -0.006 0.000 2.280 261 A HA 0.730 5.050 4.320 -0.000 0.000 0.268 261 A C 0.608 178.183 177.584 -0.016 0.000 1.111 261 A CA 0.582 52.614 52.037 -0.008 0.000 0.814 261 A CB 0.708 19.704 19.000 -0.006 0.000 1.093 261 A HN 0.453 nan 8.150 nan 0.000 0.498 262 G N -0.944 107.844 108.800 -0.020 0.000 2.760 262 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 262 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 262 G C -1.518 173.362 174.900 -0.033 0.000 1.427 262 G CA -0.432 44.651 45.100 -0.028 0.000 1.109 262 G HN 0.519 nan 8.290 nan 0.000 0.553 263 I N 1.844 122.388 120.570 -0.044 0.000 2.406 263 I HA 0.633 4.803 4.170 -0.000 0.000 0.290 263 I C 0.805 176.878 176.117 -0.073 0.000 0.999 263 I CA -0.464 60.802 61.300 -0.057 0.000 1.124 263 I CB 1.955 39.915 38.000 -0.066 0.000 1.289 263 I HN 0.698 nan 8.210 nan 0.000 0.441 264 A N 4.119 126.894 122.820 -0.075 0.000 2.272 264 A HA 0.723 5.043 4.320 -0.000 0.000 0.275 264 A C 0.693 178.163 177.584 -0.190 0.000 1.096 264 A CA -0.191 51.793 52.037 -0.089 0.000 0.822 264 A CB -0.067 18.910 19.000 -0.039 0.000 1.088 264 A HN 0.832 nan 8.150 nan 0.000 0.495 265 G N -0.800 107.828 108.800 -0.287 0.000 2.321 265 G HA2 0.406 4.366 3.960 -0.000 0.000 0.237 265 G HA3 0.406 4.366 3.960 -0.000 0.000 0.237 265 G C 0.565 175.096 174.900 -0.614 0.000 1.282 265 G CA 0.765 45.471 45.100 -0.656 0.000 0.886 265 G HN 1.675 nan 8.290 nan 0.000 0.528 266 S N -0.269 115.098 115.700 -0.555 0.000 3.695 266 S HA -0.174 4.296 4.470 -0.000 0.000 0.310 266 S C 0.680 175.084 174.600 -0.327 0.000 1.166 266 S CA 1.073 59.002 58.200 -0.452 0.000 0.882 266 S CB -1.538 61.276 63.200 -0.643 0.000 0.949 266 S HN 1.023 nan 8.310 nan 0.000 0.540 267 T N 1.757 116.166 114.554 -0.243 0.000 2.829 267 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 267 T C 0.062 174.698 174.700 -0.108 0.000 0.990 267 T CA -0.458 61.552 62.100 -0.149 0.000 1.028 267 T CB 1.115 69.907 68.868 -0.126 0.000 0.951 267 T HN 0.075 nan 8.240 nan 0.000 0.460 268 K N 2.627 122.982 120.400 -0.076 0.000 2.201 268 K HA 0.589 4.909 4.320 -0.000 0.000 0.278 268 K C -0.704 175.862 176.600 -0.056 0.000 1.027 268 K CA -0.203 56.049 56.287 -0.060 0.000 0.909 268 K CB 0.646 33.121 32.500 -0.041 0.000 1.062 268 K HN 0.466 nan 8.250 nan 0.000 0.465 269 I N 2.415 122.951 120.570 -0.057 0.000 2.447 269 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 269 I C 0.608 176.692 176.117 -0.056 0.000 1.023 269 I CA -0.728 60.538 61.300 -0.056 0.000 1.083 269 I CB 2.139 40.104 38.000 -0.059 0.000 1.245 269 I HN 0.671 nan 8.210 nan 0.000 0.434 270 G N 4.819 113.592 108.800 -0.045 0.000 2.563 270 G HA2 0.214 4.174 3.960 -0.000 0.000 0.283 270 G HA3 0.214 4.174 3.960 -0.000 0.000 0.283 270 G C -0.102 174.750 174.900 -0.080 0.000 1.309 270 G CA -0.617 44.458 45.100 -0.042 0.000 1.022 270 G HN 0.614 nan 8.290 nan 0.000 0.501 271 N N 0.028 118.672 118.700 -0.094 0.000 2.453 271 N HA 0.058 4.798 4.740 -0.000 0.000 0.253 271 N C 0.125 175.483 175.510 -0.253 0.000 1.252 271 N CA 0.058 52.967 53.050 -0.236 0.000 0.917 271 N CB 0.097 38.453 38.487 -0.219 0.000 1.117 271 N HN 0.667 nan 8.380 nan 0.000 0.442 272 H N -3.034 115.943 119.070 -0.156 0.000 2.861 272 H HA -0.131 4.425 4.556 -0.000 0.000 0.289 272 H C -0.461 174.753 175.328 -0.190 0.000 1.176 272 H CA 0.289 56.189 56.048 -0.247 0.000 1.146 272 H CB -2.086 27.283 29.762 -0.655 0.000 1.330 272 H HN 0.169 nan 8.280 nan 0.000 0.379 273 V N 1.528 121.407 119.914 -0.059 0.000 2.686 273 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 273 V C 1.107 177.198 176.094 -0.005 0.000 1.057 273 V CA -0.293 61.995 62.300 -0.019 0.000 1.012 273 V CB 2.388 34.190 31.823 -0.034 0.000 1.006 273 V HN 0.183 nan 8.190 nan 0.000 0.477 274 I N 4.868 125.448 120.570 0.017 0.000 2.447 274 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 274 I C -0.783 175.346 176.117 0.021 0.000 1.023 274 I CA -0.337 60.974 61.300 0.019 0.000 1.083 274 I CB 1.928 39.945 38.000 0.030 0.000 1.245 274 I HN 0.428 nan 8.210 nan 0.000 0.434 275 I N 5.730 126.306 120.570 0.010 0.000 2.306 275 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 275 I C 1.036 177.162 176.117 0.016 0.000 1.036 275 I CA -0.289 61.018 61.300 0.011 0.000 1.221 275 I CB 1.207 39.205 38.000 -0.003 0.000 1.385 275 I HN 0.604 nan 8.210 nan 0.000 0.472 276 G N 4.071 112.887 108.800 0.027 0.000 2.636 276 G HA2 0.367 4.327 3.960 -0.000 0.000 0.246 276 G HA3 0.367 4.327 3.960 -0.000 0.000 0.246 276 G C 0.493 175.405 174.900 0.021 0.000 1.216 276 G CA -0.387 44.729 45.100 0.027 0.000 0.854 276 G HN 0.728 nan 8.290 nan 0.000 0.572 277 G N -1.376 107.435 108.800 0.019 0.000 2.484 277 G HA2 0.344 4.304 3.960 -0.000 0.000 0.235 277 G HA3 0.344 4.304 3.960 -0.000 0.000 0.235 277 G C 0.455 175.363 174.900 0.014 0.000 1.282 277 G CA 0.296 45.405 45.100 0.014 0.000 0.857 277 G HN 0.885 nan 8.290 nan 0.000 0.571 278 Q N -1.797 118.008 119.800 0.008 0.000 2.481 278 Q HA -0.201 4.139 4.340 -0.000 0.000 0.272 278 Q C 0.584 176.589 176.000 0.009 0.000 1.157 278 Q CA 0.440 56.247 55.803 0.007 0.000 0.935 278 Q CB -1.690 27.053 28.738 0.009 0.000 1.338 278 Q HN 1.035 nan 8.270 nan 0.000 0.494 279 A N -0.340 122.486 122.820 0.009 0.000 2.281 279 A HA 0.882 5.202 4.320 -0.000 0.000 0.329 279 A C 0.446 178.031 177.584 0.001 0.000 1.122 279 A CA 0.231 52.275 52.037 0.011 0.000 0.850 279 A CB 1.525 20.535 19.000 0.016 0.000 1.207 279 A HN 0.333 nan 8.150 nan 0.000 0.495 280 G N -0.419 108.382 108.800 0.002 0.000 2.638 280 G HA2 0.595 4.555 3.960 -0.000 0.000 0.302 280 G HA3 0.595 4.555 3.960 -0.000 0.000 0.302 280 G C -1.268 173.627 174.900 -0.008 0.000 1.365 280 G CA -0.402 44.694 45.100 -0.006 0.000 0.987 280 G HN 0.623 nan 8.290 nan 0.000 0.495 281 I N 1.836 122.396 120.570 -0.018 0.000 2.478 281 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 281 I C 0.678 176.780 176.117 -0.024 0.000 1.042 281 I CA -0.751 60.535 61.300 -0.023 0.000 1.067 281 I CB 2.407 40.385 38.000 -0.036 0.000 1.233 281 I HN 0.569 nan 8.210 nan 0.000 0.431 282 T N 2.370 116.918 114.554 -0.011 0.000 2.748 282 T HA 0.359 4.709 4.350 -0.000 0.000 0.304 282 T C 0.697 175.387 174.700 -0.017 0.000 1.041 282 T CA -0.611 61.490 62.100 0.002 0.000 1.033 282 T CB 0.714 69.599 68.868 0.029 0.000 0.995 282 T HN 0.673 nan 8.240 nan 0.000 0.536 283 G N -1.129 107.669 108.800 -0.002 0.000 2.599 283 G HA2 0.348 4.307 3.960 -0.000 0.000 0.264 283 G HA3 0.348 4.307 3.960 -0.000 0.000 0.264 283 G C -0.016 174.886 174.900 0.003 0.000 1.200 283 G CA -0.696 44.353 45.100 -0.084 0.000 0.896 283 G HN 0.982 nan 8.290 nan 0.000 0.536 284 H N -2.012 117.038 119.070 -0.034 0.000 2.770 284 H HA -0.208 4.348 4.556 -0.000 0.000 0.309 284 H C 0.451 175.768 175.328 -0.018 0.000 1.206 284 H CA 1.393 57.429 56.048 -0.020 0.000 1.147 284 H CB -1.997 27.765 29.762 0.001 0.000 1.422 284 H HN 0.721 nan 8.280 nan 0.000 0.420 285 I N -3.489 117.095 120.570 0.022 0.000 3.457 285 I HA 0.735 4.905 4.170 -0.000 0.000 0.307 285 I C -0.263 175.843 176.117 -0.018 0.000 1.138 285 I CA -0.981 60.326 61.300 0.011 0.000 0.974 285 I CB 2.753 40.756 38.000 0.004 0.000 1.324 285 I HN 0.017 nan 8.210 nan 0.000 0.485 286 C N 2.298 121.585 119.300 -0.020 0.000 2.626 286 C HA 0.685 5.145 4.460 -0.000 0.000 0.310 286 C C -0.589 174.374 174.990 -0.045 0.000 1.191 286 C CA -0.453 58.548 59.018 -0.029 0.000 1.517 286 C CB 1.495 29.226 27.740 -0.015 0.000 2.102 286 C HN 0.440 nan 8.230 nan 0.000 0.479 287 I N 3.021 123.561 120.570 -0.050 0.000 2.382 287 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 287 I C 0.801 176.897 176.117 -0.036 0.000 1.007 287 I CA -0.176 61.084 61.300 -0.066 0.000 1.142 287 I CB 0.538 38.492 38.000 -0.076 0.000 1.289 287 I HN 0.837 nan 8.210 nan 0.000 0.453 288 A N 5.404 128.211 122.820 -0.022 0.000 2.475 288 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 288 A C 0.184 177.799 177.584 0.050 0.000 1.087 288 A CA -0.127 51.923 52.037 0.022 0.000 0.779 288 A CB 0.038 19.062 19.000 0.039 0.000 1.036 288 A HN 0.676 nan 8.150 nan 0.000 0.506 289 D N 0.440 120.901 120.400 0.100 0.000 2.419 289 D HA 0.170 4.810 4.640 -0.000 0.000 0.236 289 D C 0.624 177.068 176.300 0.240 0.000 1.165 289 D CA 1.199 55.293 54.000 0.156 0.000 0.882 289 D CB -0.091 40.881 40.800 0.287 0.000 1.201 289 D HN 0.622 nan 8.370 nan 0.000 0.443 290 H N -2.223 116.920 119.070 0.122 0.000 2.899 290 H HA -0.143 4.413 4.556 -0.000 0.000 0.282 290 H C -0.567 174.822 175.328 0.101 0.000 1.198 290 H CA 0.107 56.222 56.048 0.112 0.000 1.140 290 H CB -1.816 27.992 29.762 0.076 0.000 1.317 290 H HN 0.022 nan 8.280 nan 0.000 0.375 291 V N 1.919 121.919 119.914 0.144 0.000 2.509 291 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 291 V C 0.996 177.160 176.094 0.117 0.000 1.047 291 V CA -0.278 62.104 62.300 0.136 0.000 0.952 291 V CB 2.342 34.173 31.823 0.014 0.000 0.988 291 V HN 0.170 nan 8.190 nan 0.000 0.469 292 I N 5.309 125.985 120.570 0.177 0.000 2.389 292 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 292 I C -0.425 175.798 176.117 0.177 0.000 0.999 292 I CA -0.305 61.075 61.300 0.134 0.000 1.129 292 I CB 1.733 39.792 38.000 0.099 0.000 1.288 292 I HN 0.478 nan 8.210 nan 0.000 0.444 293 M N 6.630 126.300 119.600 0.116 0.000 2.149 293 M HA 0.455 4.935 4.480 -0.000 0.000 0.342 293 M C -0.218 176.142 176.300 0.099 0.000 1.068 293 M CA -0.407 54.968 55.300 0.125 0.000 0.991 293 M CB 1.825 34.466 32.600 0.069 0.000 1.596 293 M HN 0.475 nan 8.290 nan 0.000 0.439 294 M N 1.924 121.597 119.600 0.122 0.000 2.207 294 M HA 0.318 4.798 4.480 -0.000 0.000 0.311 294 M C 0.614 176.958 176.300 0.075 0.000 1.127 294 M CA -0.016 55.342 55.300 0.097 0.000 1.181 294 M CB 0.678 33.357 32.600 0.132 0.000 1.409 294 M HN 0.791 nan 8.290 nan 0.000 0.461 295 A N 1.420 124.275 122.820 0.059 0.000 2.561 295 A HA -0.000 4.319 4.320 -0.000 0.000 0.234 295 A C 0.561 178.174 177.584 0.049 0.000 1.055 295 A CA 0.279 52.343 52.037 0.045 0.000 0.756 295 A CB -0.173 18.850 19.000 0.038 0.000 0.986 295 A HN 0.949 nan 8.150 nan 0.000 0.505 296 Q N -0.902 118.920 119.800 0.037 0.000 2.416 296 Q HA -0.158 4.182 4.340 -0.000 0.000 0.235 296 Q C 0.145 176.169 176.000 0.040 0.000 0.773 296 Q CA 1.167 56.990 55.803 0.033 0.000 1.286 296 Q CB -2.306 26.451 28.738 0.031 0.000 1.556 296 Q HN 0.889 nan 8.270 nan 0.000 0.650 297 T N 0.104 114.688 114.554 0.049 0.000 2.940 297 T HA 0.352 4.702 4.350 -0.000 0.000 0.309 297 T C 0.617 175.339 174.700 0.037 0.000 1.056 297 T CA 0.629 62.762 62.100 0.056 0.000 1.137 297 T CB 0.958 69.869 68.868 0.072 0.000 0.976 297 T HN 0.368 nan 8.240 nan 0.000 0.547 298 G N 1.873 110.695 108.800 0.036 0.000 2.814 298 G HA2 0.530 4.490 3.960 -0.000 0.000 0.300 298 G HA3 0.530 4.490 3.960 -0.000 0.000 0.300 298 G C -0.659 174.255 174.900 0.024 0.000 1.406 298 G CA -0.540 44.574 45.100 0.024 0.000 1.041 298 G HN 0.687 nan 8.290 nan 0.000 0.532 299 V N 2.444 122.365 119.914 0.012 0.000 2.432 299 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 299 V C 1.292 177.388 176.094 0.004 0.000 1.043 299 V CA 0.186 62.488 62.300 0.003 0.000 0.925 299 V CB 0.971 32.780 31.823 -0.023 0.000 0.985 299 V HN 0.849 nan 8.190 nan 0.000 0.466 300 T N 0.825 115.385 114.554 0.010 0.000 2.990 300 T HA 0.246 4.596 4.350 -0.000 0.000 0.249 300 T C 0.412 175.122 174.700 0.015 0.000 1.039 300 T CA -0.032 62.078 62.100 0.016 0.000 1.036 300 T CB 0.177 69.059 68.868 0.022 0.000 0.994 300 T HN 0.709 nan 8.240 nan 0.000 0.489 301 K N 0.613 121.017 120.400 0.007 0.000 2.495 301 K HA 0.705 5.024 4.320 -0.000 0.000 0.268 301 K C -0.976 175.615 176.600 -0.014 0.000 1.008 301 K CA -0.866 55.424 56.287 0.006 0.000 0.882 301 K CB 1.476 33.984 32.500 0.015 0.000 1.443 301 K HN -0.090 nan 8.250 nan 0.000 0.447 302 S N 0.559 116.252 115.700 -0.012 0.000 2.566 302 S HA 0.130 4.600 4.470 -0.000 0.000 0.280 302 S C 0.188 174.753 174.600 -0.059 0.000 1.343 302 S CA -0.228 57.954 58.200 -0.031 0.000 1.036 302 S CB -0.139 63.054 63.200 -0.013 0.000 0.866 302 S HN 0.384 nan 8.310 nan 0.000 0.526 303 I N 1.864 122.371 120.570 -0.105 0.000 2.389 303 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 303 I C 1.108 177.176 176.117 -0.082 0.000 0.999 303 I CA -0.410 60.791 61.300 -0.164 0.000 1.129 303 I CB 1.885 39.637 38.000 -0.414 0.000 1.288 303 I HN 0.806 nan 8.210 nan 0.000 0.444 304 T N -0.404 114.139 114.554 -0.019 0.000 2.990 304 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 304 T C 0.577 175.306 174.700 0.049 0.000 1.041 304 T CA -0.114 61.996 62.100 0.017 0.000 1.010 304 T CB 0.128 69.012 68.868 0.027 0.000 1.003 304 T HN 0.553 nan 8.240 nan 0.000 0.499 305 S N 1.382 117.134 115.700 0.087 0.000 2.536 305 S HA 0.781 5.251 4.470 -0.000 0.000 0.298 305 S C -3.215 171.507 174.600 0.204 0.000 1.083 305 S CA -1.594 56.683 58.200 0.129 0.000 0.995 305 S CB 1.914 65.190 63.200 0.127 0.000 1.058 305 S HN -0.013 nan 8.310 nan 0.000 0.488 306 P HA 0.622 nan 4.420 nan 0.000 0.274 306 P C 0.588 178.054 177.300 0.277 0.000 1.260 306 P CA 0.487 63.720 63.100 0.222 0.000 0.793 306 P CB -0.038 31.754 31.700 0.153 0.000 1.048 307 G N -1.040 107.916 108.800 0.260 0.000 2.408 307 G HA2 0.040 4.000 3.960 -0.000 0.000 0.682 307 G HA3 0.040 4.000 3.960 -0.000 0.000 0.682 307 G C -1.456 173.562 174.900 0.196 0.000 1.303 307 G CA -0.919 44.269 45.100 0.147 0.000 0.966 307 G HN 0.420 nan 8.290 nan 0.000 0.560 308 I N 0.390 120.949 120.570 -0.018 0.000 2.428 308 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 308 I C -0.165 175.909 176.117 -0.073 0.000 1.019 308 I CA -0.644 60.674 61.300 0.030 0.000 1.351 308 I CB 0.401 38.338 38.000 -0.104 0.000 1.412 308 I HN 0.463 nan 8.210 nan 0.000 0.513 309 Y N 2.907 123.280 120.300 0.121 0.000 2.545 309 Y HA 0.767 5.317 4.550 -0.000 0.000 0.348 309 Y C 0.610 176.600 175.900 0.149 0.000 1.002 309 Y CA -0.745 57.437 58.100 0.137 0.000 1.039 309 Y CB 2.400 40.911 38.460 0.085 0.000 1.271 309 Y HN 0.730 nan 8.280 nan 0.000 0.467 310 G N -0.591 108.376 108.800 0.278 0.000 2.663 310 G HA2 0.590 4.550 3.960 -0.000 0.000 0.299 310 G HA3 0.590 4.550 3.960 -0.000 0.000 0.299 310 G C -0.391 174.584 174.900 0.124 0.000 1.372 310 G CA -0.297 44.920 45.100 0.194 0.000 0.781 310 G HN 1.262 nan 8.290 nan 0.000 0.491 311 G N -1.602 107.251 108.800 0.087 0.000 2.855 311 G HA2 0.466 4.426 3.960 -0.000 0.000 0.352 311 G HA3 0.466 4.426 3.960 -0.000 0.000 0.352 311 G C -0.037 174.894 174.900 0.053 0.000 1.415 311 G CA 0.365 45.497 45.100 0.054 0.000 0.871 311 G HN 2.343 nan 8.290 nan 0.000 0.543 312 A N 0.898 123.740 122.820 0.036 0.000 2.599 312 A HA 0.782 5.102 4.320 -0.000 0.000 0.281 312 A C -1.753 175.846 177.584 0.025 0.000 1.137 312 A CA -0.466 51.590 52.037 0.032 0.000 0.767 312 A CB 1.050 20.066 19.000 0.026 0.000 1.266 312 A HN 0.942 nan 8.150 nan 0.000 0.420 313 P HA 0.541 nan 4.420 nan 0.000 0.274 313 P C 0.243 177.574 177.300 0.051 0.000 1.231 313 P CA -0.274 62.847 63.100 0.036 0.000 0.790 313 P CB 0.852 32.572 31.700 0.033 0.000 0.951 314 A N 2.841 125.700 122.820 0.065 0.000 2.511 314 A HA 0.349 4.669 4.320 -0.000 0.000 0.242 314 A C 0.335 178.001 177.584 0.137 0.000 1.069 314 A CA 0.177 52.278 52.037 0.108 0.000 0.763 314 A CB -0.176 18.884 19.000 0.100 0.000 1.001 314 A HN 0.401 nan 8.150 nan 0.000 0.498 315 R N 1.276 121.880 120.500 0.174 0.000 2.836 315 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 315 R C -3.085 173.334 176.300 0.199 0.000 1.010 315 R CA -2.376 53.829 56.100 0.174 0.000 0.930 315 R CB 0.598 30.941 30.300 0.071 0.000 1.218 315 R HN 0.378 nan 8.270 nan 0.000 0.473 316 P HA -0.041 nan 4.420 nan 0.000 0.267 316 P C 0.401 177.614 177.300 -0.145 0.000 1.201 316 P CA 0.229 63.137 63.100 -0.320 0.000 0.775 316 P CB 0.287 31.859 31.700 -0.214 0.000 0.854 317 Y N 1.869 122.005 120.300 -0.273 0.000 2.145 317 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 317 Y C 2.368 178.244 175.900 -0.040 0.000 1.145 317 Y CA 1.828 59.862 58.100 -0.110 0.000 1.148 317 Y CB -0.507 37.885 38.460 -0.114 0.000 0.981 317 Y HN 0.243 nan 8.280 nan 0.000 0.507 318 Q N 0.869 120.663 119.800 -0.009 0.000 2.118 318 Q HA -0.291 4.049 4.340 -0.000 0.000 0.211 318 Q C 2.137 178.084 176.000 -0.090 0.000 0.998 318 Q CA 2.305 58.086 55.803 -0.036 0.000 0.872 318 Q CB -0.515 28.224 28.738 0.000 0.000 0.925 318 Q HN 0.608 nan 8.270 nan 0.000 0.414 319 E N -0.311 119.838 120.200 -0.085 0.000 2.023 319 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 319 E C 1.878 178.419 176.600 -0.098 0.000 1.003 319 E CA 1.776 58.136 56.400 -0.066 0.000 0.809 319 E CB -0.326 29.352 29.700 -0.035 0.000 0.755 319 E HN 0.558 nan 8.360 nan 0.000 0.449 320 I N -1.600 118.881 120.570 -0.147 0.000 2.830 320 I HA -0.042 4.128 4.170 -0.000 0.000 0.263 320 I C 2.087 178.080 176.117 -0.207 0.000 1.230 320 I CA 1.314 62.525 61.300 -0.148 0.000 1.480 320 I CB -0.599 37.334 38.000 -0.110 0.000 1.095 320 I HN 0.076 nan 8.210 nan 0.000 0.455 321 H N 1.311 120.133 119.070 -0.413 0.000 2.333 321 H HA 0.086 4.642 4.556 -0.000 0.000 0.302 321 H C 2.305 177.530 175.328 -0.172 0.000 1.075 321 H CA 1.540 57.373 56.048 -0.359 0.000 1.348 321 H CB 0.099 29.572 29.762 -0.482 0.000 1.393 321 H HN 0.027 nan 8.280 nan 0.000 0.509 322 R N 0.452 120.899 120.500 -0.088 0.000 2.081 322 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 322 R C 2.373 178.607 176.300 -0.110 0.000 1.131 322 R CA 1.515 57.565 56.100 -0.083 0.000 0.960 322 R CB -0.449 29.835 30.300 -0.028 0.000 0.856 322 R HN 0.591 nan 8.270 nan 0.000 0.436 323 Q N -0.006 119.733 119.800 -0.101 0.000 2.002 323 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 323 Q C 2.198 178.137 176.000 -0.100 0.000 0.988 323 Q CA 1.781 57.535 55.803 -0.082 0.000 0.843 323 Q CB -0.177 28.522 28.738 -0.065 0.000 0.908 323 Q HN 0.102 nan 8.270 nan 0.000 0.420 324 V N 0.870 120.703 119.914 -0.135 0.000 2.370 324 V HA -0.346 3.774 4.120 -0.000 0.000 0.252 324 V C 2.194 178.205 176.094 -0.138 0.000 1.068 324 V CA 1.982 64.203 62.300 -0.132 0.000 1.061 324 V CB -0.944 30.784 31.823 -0.158 0.000 0.656 324 V HN 0.447 nan 8.190 nan 0.000 0.455 325 A N -0.728 121.981 122.820 -0.184 0.000 1.872 325 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 325 A C 2.268 179.799 177.584 -0.088 0.000 1.187 325 A CA 1.340 53.286 52.037 -0.152 0.000 0.614 325 A CB -0.367 18.523 19.000 -0.183 0.000 0.826 325 A HN 0.393 nan 8.150 nan 0.000 0.442 326 K N -0.033 120.322 120.400 -0.075 0.000 2.097 326 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 326 K C 1.990 178.565 176.600 -0.041 0.000 1.050 326 K CA 1.147 57.404 56.287 -0.048 0.000 0.938 326 K CB -1.037 31.439 32.500 -0.040 0.000 0.718 326 K HN 0.326 nan 8.250 nan 0.000 0.442 327 V N 1.224 121.110 119.914 -0.047 0.000 2.255 327 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 327 V C 2.595 178.668 176.094 -0.035 0.000 1.051 327 V CA 1.788 64.066 62.300 -0.037 0.000 1.018 327 V CB -0.410 31.391 31.823 -0.038 0.000 0.641 327 V HN 0.309 nan 8.190 nan 0.000 0.445 328 R N 0.011 120.485 120.500 -0.044 0.000 2.096 328 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 328 R C 1.830 178.113 176.300 -0.030 0.000 1.127 328 R CA 1.705 57.782 56.100 -0.037 0.000 0.968 328 R CB -0.275 29.996 30.300 -0.047 0.000 0.861 328 R HN 0.500 nan 8.270 nan 0.000 0.440 329 N N 0.274 118.955 118.700 -0.032 0.000 2.421 329 N HA 0.013 4.753 4.740 -0.000 0.000 0.201 329 N C 1.120 176.618 175.510 -0.019 0.000 1.198 329 N CA 0.043 53.078 53.050 -0.024 0.000 0.838 329 N CB 0.109 38.581 38.487 -0.025 0.000 1.011 329 N HN 0.192 nan 8.380 nan 0.000 0.463 330 L N 0.348 121.560 121.223 -0.018 0.000 2.017 330 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 330 L C -0.616 176.247 176.870 -0.011 0.000 1.073 330 L CA 1.252 56.083 54.840 -0.014 0.000 0.745 330 L CB -1.067 40.984 42.059 -0.014 0.000 0.894 330 L HN 0.215 nan 8.230 nan 0.000 0.432 331 P HA -0.174 nan 4.420 nan 0.000 0.215 331 P C 1.379 178.675 177.300 -0.007 0.000 1.157 331 P CA 1.202 64.298 63.100 -0.008 0.000 0.863 331 P CB -0.107 31.588 31.700 -0.007 0.000 0.787 332 R N -0.715 119.780 120.500 -0.008 0.000 2.285 332 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 332 R C 1.805 178.101 176.300 -0.007 0.000 1.068 332 R CA 0.630 56.726 56.100 -0.007 0.000 1.004 332 R CB -0.634 29.662 30.300 -0.008 0.000 0.873 332 R HN 0.198 nan 8.270 nan 0.000 0.467 333 L N -0.091 121.127 121.223 -0.008 0.000 2.354 333 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 333 L C 1.983 178.850 176.870 -0.006 0.000 1.091 333 L CA 1.113 55.949 54.840 -0.007 0.000 0.828 333 L CB 0.117 42.170 42.059 -0.009 0.000 0.973 333 L HN 0.034 nan 8.230 nan 0.000 0.461 334 E N -0.686 119.510 120.200 -0.006 0.000 2.170 334 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 334 E C 1.869 178.466 176.600 -0.004 0.000 0.981 334 E CA 0.576 56.973 56.400 -0.005 0.000 0.830 334 E CB 0.213 29.910 29.700 -0.005 0.000 0.775 334 E HN 0.406 nan 8.360 nan 0.000 0.470 335 E N 0.481 120.679 120.200 -0.004 0.000 2.153 335 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 335 E C 1.727 178.325 176.600 -0.003 0.000 0.988 335 E CA 0.980 57.378 56.400 -0.003 0.000 0.811 335 E CB 0.106 29.804 29.700 -0.003 0.000 0.746 335 E HN 0.105 nan 8.360 nan 0.000 0.466 336 R N -0.493 120.005 120.500 -0.003 0.000 2.316 336 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 336 R C 1.251 177.550 176.300 -0.002 0.000 1.029 336 R CA 0.653 56.751 56.100 -0.003 0.000 1.018 336 R CB 0.096 30.394 30.300 -0.003 0.000 0.888 336 R HN 0.294 nan 8.270 nan 0.000 0.471 337 I N -1.384 119.185 120.570 -0.003 0.000 4.057 337 I HA 0.134 4.304 4.170 -0.000 0.000 0.334 337 I C 1.808 177.924 176.117 -0.002 0.000 1.308 337 I CA 0.009 61.307 61.300 -0.002 0.000 1.125 337 I CB 0.407 38.405 38.000 -0.002 0.000 1.034 337 I HN -0.000 nan 8.210 nan 0.000 0.401 338 A N 1.103 123.921 122.820 -0.002 0.000 2.066 338 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 338 A C 2.361 179.944 177.584 -0.001 0.000 1.157 338 A CA 1.595 53.631 52.037 -0.002 0.000 0.670 338 A CB -0.210 18.789 19.000 -0.002 0.000 0.804 338 A HN 0.397 nan 8.150 nan 0.000 0.453 339 A N -1.246 121.573 122.820 -0.001 0.000 1.963 339 A HA 0.377 4.697 4.320 -0.000 0.000 0.207 339 A C 1.389 178.972 177.584 -0.001 0.000 1.243 339 A CA 0.451 52.488 52.037 -0.001 0.000 0.728 339 A CB -0.245 18.755 19.000 -0.001 0.000 0.895 339 A HN 0.360 nan 8.150 nan 0.000 0.467 340 L N 0.400 121.623 121.223 -0.001 0.000 2.718 340 L HA 0.204 4.544 4.340 -0.000 0.000 0.242 340 L C 1.100 177.969 176.870 -0.001 0.000 1.203 340 L CA 0.723 55.563 54.840 -0.001 0.000 1.011 340 L CB -0.229 41.829 42.059 -0.001 0.000 1.250 340 L HN 0.456 nan 8.230 nan 0.000 0.437 341 E N -1.903 118.297 120.200 -0.001 0.000 2.536 341 E HA -0.002 4.348 4.350 -0.000 0.000 0.220 341 E C 1.555 178.155 176.600 -0.001 0.000 0.876 341 E CA -0.106 56.293 56.400 -0.001 0.000 1.190 341 E CB 0.532 30.231 29.700 -0.001 0.000 1.191 341 E HN 0.262 nan 8.360 nan 0.000 0.557 342 K N 1.029 121.429 120.400 -0.001 0.000 2.097 342 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 342 K C 0.597 177.197 176.600 -0.000 0.000 1.050 342 K CA 0.615 56.901 56.287 -0.001 0.000 0.938 342 K CB 0.110 32.610 32.500 -0.001 0.000 0.718 342 K HN 0.054 nan 8.250 nan 0.000 0.442 343 L N 2.232 123.455 121.223 -0.000 0.000 2.400 343 L HA 0.036 4.376 4.340 -0.000 0.000 0.262 343 L C 0.206 177.076 176.870 -0.000 0.000 1.309 343 L CA -0.221 54.618 54.840 -0.000 0.000 1.186 343 L CB 0.503 42.561 42.059 -0.000 0.000 1.375 343 L HN -0.036 nan 8.230 nan 0.000 0.433 344 V N 1.897 121.811 119.914 -0.000 0.000 2.841 344 V HA 0.161 4.281 4.120 -0.000 0.000 0.363 344 V C 0.356 176.450 176.094 -0.000 0.000 1.330 344 V CA -0.430 61.870 62.300 -0.000 0.000 1.207 344 V CB 0.456 32.279 31.823 -0.000 0.000 1.318 344 V HN 0.597 nan 8.190 nan 0.000 0.603 345 Q N 1.961 121.761 119.800 -0.000 0.000 2.421 345 Q HA 0.300 4.640 4.340 -0.000 0.000 0.255 345 Q C 0.208 176.208 176.000 -0.000 0.000 1.013 345 Q CA 0.227 56.030 55.803 -0.000 0.000 0.895 345 Q CB 0.503 29.241 28.738 -0.000 0.000 1.271 345 Q HN 0.446 nan 8.270 nan 0.000 0.460 346 K N 0.000 120.400 120.400 -0.000 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.287 56.287 0.000 0.000 0.838 346 K CB 0.000 32.500 32.500 0.000 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543