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 1nvt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMINAK TKVIGLIGHP VEHSFSPIMH NAAFKDKGLN YVYVAFDVLP DATA SEQUENCE ENLKYVIDGA KALGIVGFNV TIPHKIEIMK YLDEIDKDAQ LIGAVNTIKI DATA SEQUENCE EDGKAIGYNT DGIGARMALE EEIGRVKDKN IVIYGAGGAA RAVAFELAKD DATA SEQUENCE NNIIIANRTV EKAEALAKEI AEKLNKKFGE EVKFSGLDVD LDGVDIIINA DATA SEQUENCE TPIGMYPNID VEPIVKAEKL REDMVVMDLI YNPLETVLLK EAKKVNAKTI DATA SEQUENCE NGLGMLIYQG AVAFKIWTGV EPNIEVMKNA IIDKITK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 P HA 0.384 nan 4.420 nan 0.000 0.271 2 P C 0.828 178.144 177.300 0.026 0.000 1.233 2 P CA -0.680 62.434 63.100 0.024 0.000 0.789 2 P CB 0.751 32.466 31.700 0.024 0.000 0.951 3 L N 0.208 121.444 121.223 0.021 0.000 2.044 3 L HA 0.116 4.455 4.340 -0.000 0.000 0.205 3 L C 1.348 178.234 176.870 0.028 0.000 1.075 3 L CA 2.028 56.880 54.840 0.021 0.000 0.747 3 L CB -1.251 40.817 42.059 0.015 0.000 0.903 3 L HN 0.591 nan 8.230 nan 0.000 0.435 4 G N -2.205 106.612 108.800 0.029 0.000 2.532 4 G HA2 0.355 4.315 3.960 -0.000 0.000 0.291 4 G HA3 0.355 4.315 3.960 -0.000 0.000 0.291 4 G C -0.740 174.189 174.900 0.048 0.000 1.349 4 G CA -0.400 44.721 45.100 0.036 0.000 1.038 4 G HN 0.126 nan 8.290 nan 0.000 0.518 5 S N 0.721 116.455 115.700 0.056 0.000 2.465 5 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 5 S C 0.222 174.847 174.600 0.040 0.000 1.201 5 S CA -0.391 57.849 58.200 0.066 0.000 1.053 5 S CB 0.965 64.217 63.200 0.086 0.000 0.953 5 S HN 0.297 nan 8.310 nan 0.000 0.488 6 M N 4.362 123.982 119.600 0.034 0.000 2.497 6 M HA 0.299 4.778 4.480 -0.000 0.000 0.336 6 M C -0.776 175.525 176.300 0.003 0.000 1.378 6 M CA -0.763 54.546 55.300 0.016 0.000 1.375 6 M CB -0.922 31.686 32.600 0.015 0.000 1.337 6 M HN 0.447 nan 8.290 nan 0.000 0.461 7 I N 4.410 124.978 120.570 -0.003 0.000 2.519 7 I HA 0.148 4.317 4.170 -0.000 0.000 0.287 7 I C 0.535 176.636 176.117 -0.027 0.000 1.047 7 I CA 0.228 61.516 61.300 -0.020 0.000 1.381 7 I CB 0.589 38.579 38.000 -0.016 0.000 1.417 7 I HN 0.633 nan 8.210 nan 0.000 0.540 8 N N 3.615 122.289 118.700 -0.043 0.000 3.229 8 N HA 0.624 5.364 4.740 -0.000 0.000 0.315 8 N C -0.043 175.435 175.510 -0.053 0.000 1.520 8 N CA -0.541 52.484 53.050 -0.042 0.000 0.769 8 N CB 0.640 39.101 38.487 -0.044 0.000 1.766 8 N HN 0.397 nan 8.380 nan 0.000 0.618 9 A N -1.166 121.624 122.820 -0.050 0.000 2.239 9 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 9 A C 1.099 178.640 177.584 -0.072 0.000 1.171 9 A CA 0.642 52.647 52.037 -0.054 0.000 0.768 9 A CB -0.570 18.404 19.000 -0.043 0.000 0.790 9 A HN 0.549 nan 8.150 nan 0.000 0.478 10 K N -0.614 119.733 120.400 -0.089 0.000 2.380 10 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 10 K C -0.226 176.271 176.600 -0.172 0.000 1.070 10 K CA 0.067 56.283 56.287 -0.119 0.000 1.040 10 K CB 0.445 32.878 32.500 -0.112 0.000 0.903 10 K HN 0.324 nan 8.250 nan 0.000 0.549 11 T N 3.070 117.528 114.554 -0.161 0.000 2.908 11 T HA 0.012 4.362 4.350 -0.000 0.000 0.301 11 T C 0.259 174.818 174.700 -0.234 0.000 1.019 11 T CA 0.503 62.478 62.100 -0.209 0.000 1.152 11 T CB 0.537 69.323 68.868 -0.137 0.000 0.966 11 T HN -0.134 nan 8.240 nan 0.000 0.540 12 K N 2.430 122.614 120.400 -0.360 0.000 2.118 12 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 12 K C -0.380 176.109 176.600 -0.185 0.000 0.991 12 K CA -0.657 55.455 56.287 -0.292 0.000 0.916 12 K CB 1.668 33.918 32.500 -0.417 0.000 1.041 12 K HN 0.309 nan 8.250 nan 0.000 0.455 13 V N 4.068 123.891 119.914 -0.152 0.000 2.435 13 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 13 V C 0.163 176.098 176.094 -0.264 0.000 1.030 13 V CA -0.749 61.460 62.300 -0.152 0.000 0.881 13 V CB 1.291 33.063 31.823 -0.085 0.000 0.983 13 V HN 0.555 nan 8.190 nan 0.000 0.445 14 I N 3.374 123.739 120.570 -0.341 0.000 2.498 14 I HA 0.759 4.929 4.170 -0.000 0.000 0.290 14 I C 0.474 176.163 176.117 -0.713 0.000 1.032 14 I CA -0.208 60.712 61.300 -0.635 0.000 1.073 14 I CB 2.219 39.728 38.000 -0.819 0.000 1.251 14 I HN 0.751 nan 8.210 nan 0.000 0.426 15 G N 4.840 113.277 108.800 -0.606 0.000 2.730 15 G HA2 0.693 4.652 3.960 -0.000 0.000 0.289 15 G HA3 0.693 4.652 3.960 -0.000 0.000 0.289 15 G C -1.994 172.815 174.900 -0.151 0.000 1.341 15 G CA -0.593 44.277 45.100 -0.384 0.000 0.932 15 G HN 0.388 nan 8.290 nan 0.000 0.481 16 L N 0.825 122.018 121.223 -0.051 0.000 2.313 16 L HA 0.762 5.101 4.340 -0.000 0.000 0.283 16 L C -0.208 176.828 176.870 0.277 0.000 1.013 16 L CA -0.963 53.993 54.840 0.192 0.000 0.816 16 L CB 1.279 43.497 42.059 0.265 0.000 1.236 16 L HN 0.560 nan 8.230 nan 0.000 0.419 17 I N 2.319 123.032 120.570 0.239 0.000 2.474 17 I HA 1.058 5.228 4.170 -0.000 0.000 0.294 17 I C 0.118 176.403 176.117 0.279 0.000 1.005 17 I CA -0.318 61.089 61.300 0.179 0.000 1.113 17 I CB 1.607 39.529 38.000 -0.131 0.000 1.289 17 I HN 0.770 nan 8.210 nan 0.000 0.436 18 G N 3.156 112.163 108.800 0.346 0.000 2.321 18 G HA2 0.440 4.400 3.960 -0.000 0.000 0.296 18 G HA3 0.440 4.400 3.960 -0.000 0.000 0.296 18 G C -2.260 172.830 174.900 0.318 0.000 1.287 18 G CA -0.723 44.577 45.100 0.335 0.000 0.846 18 G HN 0.994 nan 8.290 nan 0.000 0.508 19 H N 0.735 119.825 119.070 0.035 0.000 3.287 19 H HA 0.584 5.140 4.556 -0.000 0.000 0.330 19 H C -2.560 172.776 175.328 0.013 0.000 1.064 19 H CA -0.755 55.319 56.048 0.044 0.000 1.544 19 H CB 2.242 32.031 29.762 0.045 0.000 1.918 19 H HN 0.578 nan 8.280 nan 0.000 0.477 20 P HA 0.253 nan 4.420 nan 0.000 0.284 20 P C 0.051 177.403 177.300 0.087 0.000 1.292 20 P CA -0.376 62.708 63.100 -0.027 0.000 0.800 20 P CB 2.092 33.744 31.700 -0.081 0.000 1.188 21 V N -4.277 115.708 119.914 0.117 0.000 3.392 21 V HA 0.108 4.227 4.120 -0.000 0.000 0.294 21 V C 1.652 177.793 176.094 0.079 0.000 1.561 21 V CA 0.584 62.956 62.300 0.119 0.000 1.056 21 V CB -0.563 31.347 31.823 0.145 0.000 0.882 21 V HN 0.459 nan 8.190 nan 0.000 0.440 22 E N 1.047 121.291 120.200 0.074 0.000 2.209 22 E HA -0.254 4.095 4.350 -0.000 0.000 0.196 22 E C 1.718 178.312 176.600 -0.010 0.000 0.993 22 E CA 2.339 58.763 56.400 0.040 0.000 0.819 22 E CB -0.777 28.962 29.700 0.064 0.000 0.745 22 E HN 0.778 nan 8.360 nan 0.000 0.477 23 H N -0.263 118.764 119.070 -0.071 0.000 2.505 23 H HA 0.378 4.934 4.556 -0.000 0.000 0.289 23 H C -0.417 174.727 175.328 -0.306 0.000 1.052 23 H CA -0.011 55.926 56.048 -0.185 0.000 1.156 23 H CB 0.205 29.924 29.762 -0.072 0.000 1.507 23 H HN 0.106 nan 8.280 nan 0.000 0.548 24 S N -0.459 115.144 115.700 -0.163 0.000 2.565 24 S HA 0.039 4.509 4.470 -0.000 0.000 0.276 24 S C 0.579 175.004 174.600 -0.291 0.000 1.326 24 S CA -0.410 57.741 58.200 -0.080 0.000 1.045 24 S CB 0.223 63.476 63.200 0.088 0.000 0.918 24 S HN 0.403 nan 8.310 nan 0.000 0.505 25 F N 2.337 122.305 119.950 0.030 0.000 2.695 25 F HA 0.204 4.731 4.527 -0.000 0.000 0.303 25 F C 2.354 178.088 175.800 -0.111 0.000 1.091 25 F CA -0.199 57.762 58.000 -0.065 0.000 1.300 25 F CB 0.022 38.961 39.000 -0.100 0.000 1.071 25 F HN 0.505 nan 8.300 nan 0.000 0.578 26 S N 1.155 116.900 115.700 0.076 0.000 2.370 26 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 26 S C -0.582 173.867 174.600 -0.252 0.000 1.033 26 S CA 1.531 59.703 58.200 -0.046 0.000 1.011 26 S CB -0.940 62.344 63.200 0.140 0.000 0.852 26 S HN 0.208 nan 8.310 nan 0.000 0.457 27 P HA -0.043 nan 4.420 nan 0.000 0.216 27 P C 1.237 178.516 177.300 -0.035 0.000 1.150 27 P CA 0.802 63.922 63.100 0.032 0.000 0.837 27 P CB -0.071 31.738 31.700 0.182 0.000 0.786 28 I N -1.392 119.153 120.570 -0.042 0.000 2.202 28 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 28 I C 2.375 178.418 176.117 -0.123 0.000 1.091 28 I CA 1.601 62.879 61.300 -0.037 0.000 1.368 28 I CB -1.359 36.658 38.000 0.028 0.000 1.058 28 I HN 0.061 nan 8.210 nan 0.000 0.410 29 M N 0.378 119.843 119.600 -0.225 0.000 2.084 29 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 29 M C 2.494 178.516 176.300 -0.462 0.000 1.072 29 M CA 2.124 57.190 55.300 -0.390 0.000 1.107 29 M CB -0.449 31.815 32.600 -0.560 0.000 1.299 29 M HN 0.227 nan 8.290 nan 0.000 0.413 30 H N -0.140 118.708 119.070 -0.370 0.000 2.389 30 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 30 H C 1.864 176.898 175.328 -0.491 0.000 1.081 30 H CA 1.752 57.506 56.048 -0.490 0.000 1.345 30 H CB -0.193 29.183 29.762 -0.643 0.000 1.393 30 H HN 0.486 nan 8.280 nan 0.000 0.520 31 N N 0.443 119.127 118.700 -0.027 0.000 2.188 31 N HA -0.087 4.652 4.740 -0.000 0.000 0.184 31 N C 2.026 177.612 175.510 0.127 0.000 1.018 31 N CA 1.022 54.199 53.050 0.211 0.000 0.858 31 N CB -0.268 38.346 38.487 0.212 0.000 0.989 31 N HN 0.385 nan 8.380 nan 0.000 0.426 32 A N 1.086 123.903 122.820 -0.004 0.000 1.902 32 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 32 A C 2.352 179.922 177.584 -0.024 0.000 1.181 32 A CA 1.914 53.939 52.037 -0.021 0.000 0.623 32 A CB -0.703 18.246 19.000 -0.086 0.000 0.818 32 A HN 0.316 nan 8.150 nan 0.000 0.443 33 A N -1.375 121.377 122.820 -0.114 0.000 1.968 33 A HA 0.086 4.405 4.320 -0.000 0.000 0.217 33 A C 2.024 179.716 177.584 0.180 0.000 1.169 33 A CA 1.057 53.004 52.037 -0.151 0.000 0.638 33 A CB -0.696 17.986 19.000 -0.529 0.000 0.812 33 A HN 0.522 nan 8.150 nan 0.000 0.446 34 F N 0.295 120.471 119.950 0.378 0.000 2.075 34 F HA -0.207 4.321 4.527 0.001 0.000 0.297 34 F C 2.476 178.418 175.800 0.236 0.000 1.113 34 F CA 1.524 59.752 58.000 0.381 0.000 1.218 34 F CB -0.108 39.072 39.000 0.300 0.000 0.984 34 F HN 0.128 nan 8.300 nan 0.000 0.472 35 K N 0.038 120.655 120.400 0.363 0.000 2.057 35 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 35 K C 1.558 178.250 176.600 0.153 0.000 1.049 35 K CA 1.905 58.319 56.287 0.213 0.000 0.931 35 K CB -0.456 32.133 32.500 0.149 0.000 0.714 35 K HN 0.193 nan 8.250 nan 0.000 0.440 36 D N 0.797 121.270 120.400 0.121 0.000 2.221 36 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 36 D C 1.520 177.877 176.300 0.095 0.000 0.982 36 D CA 1.285 55.328 54.000 0.071 0.000 0.857 36 D CB 0.196 41.004 40.800 0.013 0.000 0.934 36 D HN -0.102 nan 8.370 nan 0.000 0.475 37 K N -1.087 119.413 120.400 0.165 0.000 2.374 37 K HA 0.321 4.640 4.320 -0.000 0.000 0.196 37 K C 1.025 177.734 176.600 0.181 0.000 1.023 37 K CA 0.618 57.015 56.287 0.184 0.000 1.103 37 K CB 0.532 33.200 32.500 0.280 0.000 0.848 37 K HN 0.173 nan 8.250 nan 0.000 0.528 38 G N 0.950 109.854 108.800 0.173 0.000 2.153 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 38 G C -0.209 174.780 174.900 0.147 0.000 0.994 38 G CA 0.252 45.433 45.100 0.134 0.000 0.698 38 G HN 0.204 nan 8.290 nan 0.000 0.521 39 L N 0.033 121.397 121.223 0.235 0.000 2.349 39 L HA 0.326 4.665 4.340 -0.000 0.000 0.275 39 L C 0.845 177.780 176.870 0.108 0.000 1.115 39 L CA -0.779 54.206 54.840 0.242 0.000 0.820 39 L CB 0.888 43.211 42.059 0.440 0.000 1.135 39 L HN 0.076 nan 8.230 nan 0.000 0.445 40 N N 2.640 121.278 118.700 -0.102 0.000 3.303 40 N HA 0.166 4.906 4.740 -0.000 0.000 0.304 40 N C -1.426 173.769 175.510 -0.526 0.000 1.302 40 N CA 0.123 53.020 53.050 -0.254 0.000 1.213 40 N CB -0.407 37.928 38.487 -0.253 0.000 1.481 40 N HN 0.316 nan 8.380 nan 0.000 0.546 41 Y N -1.100 118.922 120.300 -0.463 0.000 2.576 41 Y HA 0.597 5.147 4.550 0.000 0.000 0.346 41 Y C -0.316 175.260 175.900 -0.539 0.000 1.018 41 Y CA -1.116 56.558 58.100 -0.709 0.000 1.050 41 Y CB 1.813 39.384 38.460 -1.482 0.000 1.280 41 Y HN -0.153 nan 8.280 nan 0.000 0.474 42 V N 2.269 122.097 119.914 -0.142 0.000 2.709 42 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 42 V C -2.015 174.184 176.094 0.174 0.000 1.062 42 V CA -0.839 61.513 62.300 0.086 0.000 0.901 42 V CB 1.824 33.667 31.823 0.034 0.000 1.003 42 V HN 0.725 nan 8.190 nan 0.000 0.425 43 Y N 6.318 126.751 120.300 0.222 0.000 2.331 43 Y HA 0.701 5.251 4.550 -0.001 0.000 0.338 43 Y C -0.138 175.762 175.900 0.001 0.000 0.976 43 Y CA -0.261 57.913 58.100 0.124 0.000 1.137 43 Y CB 1.651 40.252 38.460 0.234 0.000 1.172 43 Y HN 0.674 nan 8.280 nan 0.000 0.478 44 V N 2.117 121.916 119.914 -0.191 0.000 3.155 44 V HA 0.998 5.118 4.120 -0.000 0.000 0.313 44 V C -0.892 174.944 176.094 -0.430 0.000 1.162 44 V CA -1.033 61.113 62.300 -0.255 0.000 1.048 44 V CB 1.417 32.987 31.823 -0.423 0.000 1.092 44 V HN 0.897 nan 8.190 nan 0.000 0.447 45 A N 1.148 123.741 122.820 -0.377 0.000 2.318 45 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 45 A C -1.131 176.241 177.584 -0.353 0.000 1.170 45 A CA -0.439 51.447 52.037 -0.253 0.000 0.810 45 A CB 0.633 19.619 19.000 -0.022 0.000 1.198 45 A HN 0.795 nan 8.150 nan 0.000 0.484 46 F N 1.329 121.327 119.950 0.079 0.000 2.449 46 F HA 0.294 4.821 4.527 -0.001 0.000 0.342 46 F C 0.129 175.980 175.800 0.085 0.000 1.127 46 F CA -0.564 57.478 58.000 0.070 0.000 0.975 46 F CB 1.921 40.959 39.000 0.064 0.000 1.146 46 F HN 0.579 nan 8.300 nan 0.000 0.444 47 D N 3.923 124.482 120.400 0.266 0.000 2.393 47 D HA 0.288 4.928 4.640 -0.000 0.000 0.232 47 D C -0.932 175.462 176.300 0.157 0.000 1.192 47 D CA 0.099 54.234 54.000 0.225 0.000 0.882 47 D CB 0.858 41.780 40.800 0.204 0.000 1.038 47 D HN 0.152 nan 8.370 nan 0.000 0.499 48 V N 5.461 125.471 119.914 0.160 0.000 2.357 48 V HA 0.267 4.387 4.120 -0.000 0.000 0.284 48 V C 0.599 176.716 176.094 0.039 0.000 1.018 48 V CA -0.923 61.407 62.300 0.051 0.000 0.841 48 V CB 1.326 33.112 31.823 -0.062 0.000 0.991 48 V HN 0.446 nan 8.190 nan 0.000 0.437 49 L N 6.644 127.800 121.223 -0.111 0.000 2.426 49 L HA 0.188 4.528 4.340 -0.000 0.000 0.271 49 L C -1.154 175.727 176.870 0.019 0.000 1.169 49 L CA -1.281 53.463 54.840 -0.160 0.000 0.836 49 L CB 0.825 42.790 42.059 -0.156 0.000 1.112 49 L HN 0.411 nan 8.230 nan 0.000 0.465 50 P HA -0.227 nan 4.420 nan 0.000 0.217 50 P C 1.129 178.450 177.300 0.035 0.000 1.148 50 P CA 1.199 64.401 63.100 0.171 0.000 0.834 50 P CB 0.067 31.851 31.700 0.139 0.000 0.783 51 E N -0.692 119.508 120.200 -0.000 0.000 2.347 51 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 51 E C 0.955 177.500 176.600 -0.091 0.000 1.008 51 E CA 1.080 57.462 56.400 -0.031 0.000 0.852 51 E CB -1.022 28.675 29.700 -0.005 0.000 0.783 51 E HN 0.441 nan 8.360 nan 0.000 0.505 52 N N 0.194 118.843 118.700 -0.086 0.000 2.236 52 N HA 0.061 4.801 4.740 -0.000 0.000 0.196 52 N C 1.476 176.838 175.510 -0.247 0.000 1.114 52 N CA -0.234 52.767 53.050 -0.082 0.000 0.859 52 N CB 0.242 38.759 38.487 0.050 0.000 0.982 52 N HN -0.041 nan 8.380 nan 0.000 0.493 53 L N 2.722 123.763 121.223 -0.303 0.000 2.129 53 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 53 L C 2.121 178.578 176.870 -0.688 0.000 1.087 53 L CA 1.765 56.342 54.840 -0.438 0.000 0.757 53 L CB -0.326 41.532 42.059 -0.336 0.000 0.896 53 L HN 0.151 nan 8.230 nan 0.000 0.434 54 K N -2.570 117.302 120.400 -0.879 0.000 2.442 54 K HA -0.170 4.149 4.320 -0.000 0.000 0.198 54 K C 1.179 177.271 176.600 -0.846 0.000 1.042 54 K CA 1.444 56.938 56.287 -1.321 0.000 0.958 54 K CB -0.468 31.477 32.500 -0.926 0.000 0.766 54 K HN 0.340 nan 8.250 nan 0.000 0.474 55 Y N 0.947 121.010 120.300 -0.395 0.000 2.478 55 Y HA 0.039 4.589 4.550 -0.000 0.000 0.261 55 Y C 2.251 178.004 175.900 -0.246 0.000 1.127 55 Y CA -0.239 57.704 58.100 -0.262 0.000 1.288 55 Y CB 0.013 38.358 38.460 -0.191 0.000 1.084 55 Y HN 0.016 nan 8.280 nan 0.000 0.530 56 V N -2.227 117.574 119.914 -0.189 0.000 2.307 56 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 56 V C 1.993 178.031 176.094 -0.094 0.000 1.045 56 V CA 1.466 63.647 62.300 -0.198 0.000 1.024 56 V CB -0.581 31.019 31.823 -0.372 0.000 0.651 56 V HN 0.185 nan 8.190 nan 0.000 0.449 57 I N 1.129 121.643 120.570 -0.094 0.000 2.202 57 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 57 I C 2.470 178.613 176.117 0.043 0.000 1.091 57 I CA 1.890 63.212 61.300 0.035 0.000 1.368 57 I CB -1.447 36.580 38.000 0.046 0.000 1.058 57 I HN 0.357 nan 8.210 nan 0.000 0.410 58 D N 0.800 121.203 120.400 0.006 0.000 2.144 58 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 58 D C 2.242 178.544 176.300 0.004 0.000 0.978 58 D CA 1.413 55.421 54.000 0.013 0.000 0.833 58 D CB -0.272 40.536 40.800 0.014 0.000 0.961 58 D HN 0.365 nan 8.370 nan 0.000 0.470 59 G N 0.939 109.735 108.800 -0.006 0.000 2.421 59 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 59 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 59 G C 1.747 176.637 174.900 -0.016 0.000 1.171 59 G CA 1.278 46.361 45.100 -0.028 0.000 0.775 59 G HN 0.377 nan 8.290 nan 0.000 0.543 60 A N 0.937 123.781 122.820 0.041 0.000 1.883 60 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 60 A C 2.307 179.886 177.584 -0.009 0.000 1.186 60 A CA 2.113 54.175 52.037 0.043 0.000 0.624 60 A CB -0.431 18.704 19.000 0.226 0.000 0.822 60 A HN 0.385 nan 8.150 nan 0.000 0.444 61 K N -0.417 119.994 120.400 0.018 0.000 2.103 61 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 61 K C 2.302 178.894 176.600 -0.013 0.000 1.048 61 K CA 1.136 57.426 56.287 0.005 0.000 0.930 61 K CB -0.331 32.181 32.500 0.020 0.000 0.716 61 K HN 0.464 nan 8.250 nan 0.000 0.444 62 A N 1.224 124.034 122.820 -0.017 0.000 1.877 62 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 62 A C 2.044 179.606 177.584 -0.036 0.000 1.186 62 A CA 1.262 53.284 52.037 -0.025 0.000 0.620 62 A CB -0.517 18.466 19.000 -0.028 0.000 0.822 62 A HN 0.167 nan 8.150 nan 0.000 0.443 63 L N -1.619 119.577 121.223 -0.046 0.000 2.341 63 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 63 L C 1.616 178.448 176.870 -0.064 0.000 1.115 63 L CA 0.617 55.423 54.840 -0.055 0.000 0.820 63 L CB -0.281 41.739 42.059 -0.065 0.000 0.944 63 L HN 0.617 nan 8.230 nan 0.000 0.452 64 G N 0.918 109.677 108.800 -0.068 0.000 2.140 64 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.211 64 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.211 64 G C 0.095 174.926 174.900 -0.115 0.000 1.013 64 G CA -0.472 44.582 45.100 -0.077 0.000 0.705 64 G HN 0.218 nan 8.290 nan 0.000 0.508 65 I N 1.211 121.689 120.570 -0.153 0.000 2.471 65 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 65 I C 2.057 178.005 176.117 -0.282 0.000 1.079 65 I CA 0.053 61.197 61.300 -0.260 0.000 1.398 65 I CB 1.395 39.170 38.000 -0.375 0.000 1.403 65 I HN 0.130 nan 8.210 nan 0.000 0.530 66 V N 3.213 122.963 119.914 -0.273 0.000 2.951 66 V HA 0.390 4.509 4.120 -0.000 0.000 0.255 66 V C 0.778 176.725 176.094 -0.245 0.000 1.088 66 V CA 0.857 63.043 62.300 -0.189 0.000 1.109 66 V CB -0.555 31.224 31.823 -0.073 0.000 0.724 66 V HN 0.863 nan 8.190 nan 0.000 0.471 67 G N -1.294 107.190 108.800 -0.527 0.000 2.506 67 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 67 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 67 G C -1.788 172.687 174.900 -0.709 0.000 1.425 67 G CA -0.705 44.107 45.100 -0.480 0.000 0.788 67 G HN 0.126 nan 8.290 nan 0.000 0.490 68 F N -0.655 119.280 119.950 -0.026 0.000 2.685 68 F HA 0.595 5.123 4.527 0.001 0.000 0.315 68 F C -0.289 175.691 175.800 0.299 0.000 1.126 68 F CA -1.122 56.886 58.000 0.013 0.000 0.950 68 F CB 2.683 41.733 39.000 0.083 0.000 1.360 68 F HN 0.294 nan 8.300 nan 0.000 0.469 69 N N 0.299 119.309 118.700 0.516 0.000 2.272 69 N HA 0.675 5.415 4.740 -0.000 0.000 0.305 69 N C -1.671 174.060 175.510 0.369 0.000 1.103 69 N CA -0.390 52.969 53.050 0.515 0.000 0.791 69 N CB 2.518 41.351 38.487 0.577 0.000 1.356 69 N HN 0.257 nan 8.380 nan 0.000 0.486 70 V N 0.835 120.931 119.914 0.304 0.000 2.448 70 V HA 0.551 4.670 4.120 -0.000 0.000 0.295 70 V C 0.509 176.738 176.094 0.226 0.000 1.025 70 V CA -0.520 61.922 62.300 0.237 0.000 0.859 70 V CB 1.564 33.505 31.823 0.197 0.000 0.988 70 V HN 0.678 nan 8.190 nan 0.000 0.431 71 T N 3.754 118.437 114.554 0.215 0.000 2.773 71 T HA 0.624 4.974 4.350 -0.000 0.000 0.278 71 T C -0.037 174.724 174.700 0.102 0.000 1.011 71 T CA -0.729 61.475 62.100 0.173 0.000 1.014 71 T CB 1.144 70.125 68.868 0.189 0.000 1.293 71 T HN 0.424 nan 8.240 nan 0.000 0.554 72 I N 3.476 124.084 120.570 0.063 0.000 2.906 72 I HA 0.085 4.255 4.170 -0.000 0.000 0.302 72 I C -1.471 174.565 176.117 -0.135 0.000 1.220 72 I CA -0.429 60.863 61.300 -0.014 0.000 1.441 72 I CB 0.678 38.681 38.000 0.006 0.000 1.336 72 I HN 0.502 nan 8.210 nan 0.000 0.565 73 P HA 0.172 nan 4.420 nan 0.000 0.285 73 P C 0.104 177.291 177.300 -0.187 0.000 1.758 73 P CA 0.027 63.003 63.100 -0.206 0.000 1.278 73 P CB 0.306 31.918 31.700 -0.147 0.000 1.620 74 H N -0.283 118.833 119.070 0.077 0.000 2.586 74 H HA 0.244 4.800 4.556 -0.000 0.000 0.273 74 H C 1.443 176.808 175.328 0.061 0.000 0.997 74 H CA -0.008 56.078 56.048 0.063 0.000 1.177 74 H CB 0.249 30.040 29.762 0.049 0.000 1.471 74 H HN 0.231 nan 8.280 nan 0.000 0.538 75 K N 0.609 121.100 120.400 0.151 0.000 2.293 75 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 75 K C 1.357 178.008 176.600 0.086 0.000 1.045 75 K CA 1.154 57.512 56.287 0.119 0.000 0.933 75 K CB 0.346 32.906 32.500 0.099 0.000 0.736 75 K HN 0.314 nan 8.250 nan 0.000 0.463 76 I N -0.521 120.095 120.570 0.077 0.000 3.812 76 I HA -0.076 4.094 4.170 -0.000 0.000 0.292 76 I C 1.697 177.829 176.117 0.026 0.000 1.206 76 I CA 0.042 61.366 61.300 0.039 0.000 1.370 76 I CB 0.240 38.256 38.000 0.027 0.000 1.328 76 I HN -0.072 nan 8.210 nan 0.000 0.453 77 E N 1.017 121.255 120.200 0.064 0.000 2.268 77 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 77 E C 1.910 178.536 176.600 0.043 0.000 0.995 77 E CA 1.007 57.436 56.400 0.049 0.000 0.836 77 E CB 0.011 29.790 29.700 0.132 0.000 0.763 77 E HN 0.365 nan 8.360 nan 0.000 0.491 78 I N 0.498 121.127 120.570 0.098 0.000 2.761 78 I HA -0.110 4.060 4.170 -0.000 0.000 0.261 78 I C 1.966 178.109 176.117 0.044 0.000 1.198 78 I CA 0.665 62.047 61.300 0.138 0.000 1.482 78 I CB -0.117 37.943 38.000 0.101 0.000 1.100 78 I HN -0.002 nan 8.210 nan 0.000 0.445 79 M N 0.411 119.996 119.600 -0.024 0.000 2.202 79 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 79 M C 1.954 178.175 176.300 -0.132 0.000 1.063 79 M CA 1.823 57.089 55.300 -0.058 0.000 1.097 79 M CB -0.566 31.999 32.600 -0.058 0.000 1.382 79 M HN 0.245 nan 8.290 nan 0.000 0.413 80 K N -0.441 119.787 120.400 -0.288 0.000 2.432 80 K HA -0.111 4.209 4.320 -0.000 0.000 0.196 80 K C 0.479 176.811 176.600 -0.446 0.000 1.038 80 K CA 1.069 57.109 56.287 -0.411 0.000 0.986 80 K CB -0.125 32.039 32.500 -0.561 0.000 0.782 80 K HN 0.321 nan 8.250 nan 0.000 0.485 81 Y N 1.327 121.602 120.300 -0.042 0.000 2.467 81 Y HA 0.342 4.891 4.550 -0.000 0.000 0.250 81 Y C 0.532 176.418 175.900 -0.023 0.000 1.155 81 Y CA -0.686 57.389 58.100 -0.043 0.000 1.249 81 Y CB 0.284 38.704 38.460 -0.067 0.000 1.146 81 Y HN -0.115 nan 8.280 nan 0.000 0.524 82 L N 0.353 121.621 121.223 0.075 0.000 2.399 82 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 82 L C 0.746 177.630 176.870 0.023 0.000 1.089 82 L CA -0.364 54.509 54.840 0.055 0.000 0.802 82 L CB 1.016 43.092 42.059 0.028 0.000 1.180 82 L HN 0.097 nan 8.230 nan 0.000 0.454 83 D N -0.050 120.364 120.400 0.023 0.000 2.216 83 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 83 D C 0.065 176.356 176.300 -0.014 0.000 0.960 83 D CA 1.036 55.041 54.000 0.009 0.000 0.861 83 D CB 0.723 41.535 40.800 0.020 0.000 0.985 83 D HN 0.557 nan 8.370 nan 0.000 0.493 84 E N 0.088 120.269 120.200 -0.031 0.000 2.367 84 E HA 0.606 4.956 4.350 -0.000 0.000 0.273 84 E C -0.709 175.825 176.600 -0.109 0.000 0.903 84 E CA -0.562 55.801 56.400 -0.062 0.000 0.764 84 E CB 3.153 32.816 29.700 -0.061 0.000 1.252 84 E HN -0.102 nan 8.360 nan 0.000 0.446 85 I N 2.157 122.652 120.570 -0.124 0.000 2.512 85 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 85 I C -0.557 175.461 176.117 -0.165 0.000 1.069 85 I CA -0.974 60.230 61.300 -0.160 0.000 1.056 85 I CB 1.779 39.715 38.000 -0.106 0.000 1.229 85 I HN 0.552 nan 8.210 nan 0.000 0.429 86 D N 6.569 126.828 120.400 -0.236 0.000 2.360 86 D HA 0.063 4.702 4.640 -0.000 0.000 0.242 86 D C 1.011 177.262 176.300 -0.083 0.000 1.184 86 D CA -0.339 53.572 54.000 -0.148 0.000 0.930 86 D CB 1.084 41.800 40.800 -0.139 0.000 1.161 86 D HN 0.672 nan 8.370 nan 0.000 0.447 87 K N 1.524 121.897 120.400 -0.045 0.000 2.005 87 K HA -0.332 3.988 4.320 -0.000 0.000 0.229 87 K C 1.230 177.801 176.600 -0.048 0.000 1.050 87 K CA 1.810 58.077 56.287 -0.033 0.000 0.994 87 K CB -0.759 31.737 32.500 -0.007 0.000 0.736 87 K HN 0.401 nan 8.250 nan 0.000 0.448 88 D N 1.233 121.616 120.400 -0.028 0.000 2.137 88 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 88 D C 2.175 178.416 176.300 -0.099 0.000 0.998 88 D CA 2.149 56.122 54.000 -0.044 0.000 0.839 88 D CB -0.472 40.332 40.800 0.006 0.000 0.962 88 D HN 0.504 nan 8.370 nan 0.000 0.446 89 A N 0.663 123.445 122.820 -0.064 0.000 1.986 89 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 89 A C 2.129 179.640 177.584 -0.122 0.000 1.171 89 A CA 1.907 53.898 52.037 -0.077 0.000 0.640 89 A CB -0.660 18.314 19.000 -0.043 0.000 0.811 89 A HN 0.300 nan 8.150 nan 0.000 0.451 90 Q N -0.796 118.932 119.800 -0.119 0.000 2.123 90 Q HA 0.003 4.343 4.340 -0.000 0.000 0.199 90 Q C 1.994 177.892 176.000 -0.170 0.000 0.966 90 Q CA 0.949 56.680 55.803 -0.119 0.000 0.845 90 Q CB -0.130 28.556 28.738 -0.087 0.000 0.907 90 Q HN 0.727 nan 8.270 nan 0.000 0.439 91 L N 0.012 121.102 121.223 -0.222 0.000 2.023 91 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 91 L C 2.292 178.670 176.870 -0.820 0.000 1.073 91 L CA 0.911 55.541 54.840 -0.349 0.000 0.745 91 L CB -0.395 41.513 42.059 -0.252 0.000 0.900 91 L HN 0.280 nan 8.230 nan 0.000 0.435 92 I N 0.011 120.089 120.570 -0.821 0.000 2.361 92 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 92 I C 1.593 177.446 176.117 -0.439 0.000 1.133 92 I CA 1.176 61.945 61.300 -0.885 0.000 1.413 92 I CB -0.659 37.117 38.000 -0.373 0.000 1.073 92 I HN 0.567 nan 8.210 nan 0.000 0.424 93 G N 1.073 109.712 108.800 -0.267 0.000 2.137 93 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.237 93 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.237 93 G C 0.072 174.935 174.900 -0.061 0.000 1.002 93 G CA 0.070 45.093 45.100 -0.128 0.000 0.702 93 G HN 0.793 nan 8.290 nan 0.000 0.515 94 A N -1.440 121.347 122.820 -0.054 0.000 2.574 94 A HA 0.854 5.173 4.320 -0.000 0.000 0.297 94 A C -0.843 176.753 177.584 0.019 0.000 1.062 94 A CA -0.143 51.895 52.037 0.001 0.000 0.686 94 A CB 2.158 21.174 19.000 0.026 0.000 1.285 94 A HN 1.328 nan 8.150 nan 0.000 0.403 95 V N 2.863 122.809 119.914 0.053 0.000 2.540 95 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 95 V C 0.292 176.465 176.094 0.132 0.000 1.035 95 V CA -0.166 62.185 62.300 0.085 0.000 0.873 95 V CB 1.754 33.624 31.823 0.079 0.000 0.992 95 V HN 1.052 nan 8.190 nan 0.000 0.428 96 N N 1.969 120.766 118.700 0.163 0.000 2.166 96 N HA 0.090 4.830 4.740 -0.000 0.000 0.213 96 N C -0.028 175.638 175.510 0.261 0.000 1.222 96 N CA -0.109 53.059 53.050 0.197 0.000 0.900 96 N CB 1.479 40.071 38.487 0.175 0.000 1.055 96 N HN 0.522 nan 8.380 nan 0.000 0.515 97 T N 1.566 116.288 114.554 0.280 0.000 2.921 97 T HA 0.570 4.919 4.350 -0.000 0.000 0.297 97 T C -0.668 174.307 174.700 0.457 0.000 1.013 97 T CA -0.457 61.859 62.100 0.361 0.000 0.990 97 T CB 1.867 70.844 68.868 0.182 0.000 1.023 97 T HN 0.033 nan 8.240 nan 0.000 0.447 98 I N 2.274 123.178 120.570 0.557 0.000 2.689 98 I HA 0.592 4.762 4.170 -0.000 0.000 0.299 98 I C -0.372 176.092 176.117 0.579 0.000 1.059 98 I CA -0.979 60.636 61.300 0.525 0.000 1.055 98 I CB 2.454 40.733 38.000 0.466 0.000 1.243 98 I HN 0.293 nan 8.210 nan 0.000 0.425 99 K N 5.815 126.510 120.400 0.493 0.000 2.507 99 K HA 0.506 4.825 4.320 -0.000 0.000 0.251 99 K C -1.613 175.142 176.600 0.259 0.000 0.943 99 K CA -0.626 55.906 56.287 0.409 0.000 0.794 99 K CB 1.818 34.575 32.500 0.428 0.000 1.188 99 K HN 0.426 nan 8.250 nan 0.000 0.428 100 I N 3.665 124.328 120.570 0.154 0.000 2.307 100 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 100 I C -0.312 175.856 176.117 0.085 0.000 1.021 100 I CA -0.148 61.211 61.300 0.099 0.000 1.224 100 I CB 0.980 39.002 38.000 0.037 0.000 1.376 100 I HN 0.743 nan 8.210 nan 0.000 0.470 101 E N 5.969 126.221 120.200 0.088 0.000 2.263 101 E HA 0.245 4.595 4.350 -0.000 0.000 0.268 101 E C -1.099 175.534 176.600 0.055 0.000 0.884 101 E CA -0.433 56.012 56.400 0.075 0.000 0.766 101 E CB 1.154 30.913 29.700 0.099 0.000 1.196 101 E HN 0.509 nan 8.360 nan 0.000 0.416 102 D N 3.382 123.806 120.400 0.040 0.000 2.699 102 D HA -0.185 4.455 4.640 -0.000 0.000 0.239 102 D C 0.655 176.972 176.300 0.028 0.000 1.136 102 D CA 1.493 55.511 54.000 0.030 0.000 0.668 102 D CB -1.364 39.455 40.800 0.032 0.000 1.060 102 D HN 0.993 nan 8.370 nan 0.000 0.429 103 G N 0.007 108.822 108.800 0.026 0.000 2.187 103 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.261 103 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.261 103 G C 0.300 175.220 174.900 0.033 0.000 1.000 103 G CA 1.079 46.193 45.100 0.024 0.000 0.718 103 G HN 0.600 nan 8.290 nan 0.000 0.519 104 K N 0.167 120.592 120.400 0.042 0.000 2.323 104 K HA 0.709 5.029 4.320 -0.000 0.000 0.259 104 K C 0.151 176.792 176.600 0.068 0.000 0.947 104 K CA -0.186 56.129 56.287 0.048 0.000 0.819 104 K CB 1.204 33.729 32.500 0.042 0.000 1.109 104 K HN 0.445 nan 8.250 nan 0.000 0.429 105 A N 5.671 128.534 122.820 0.072 0.000 2.289 105 A HA 0.511 4.831 4.320 -0.000 0.000 0.298 105 A C -0.514 177.115 177.584 0.075 0.000 1.208 105 A CA -0.612 51.486 52.037 0.102 0.000 0.845 105 A CB 0.033 19.103 19.000 0.116 0.000 1.125 105 A HN 0.744 nan 8.150 nan 0.000 0.517 106 I N 2.341 122.968 120.570 0.094 0.000 2.433 106 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 106 I C 0.760 176.825 176.117 -0.085 0.000 1.001 106 I CA -0.609 60.670 61.300 -0.035 0.000 1.119 106 I CB 2.275 40.233 38.000 -0.069 0.000 1.289 106 I HN 0.693 nan 8.210 nan 0.000 0.438 107 G N 4.989 113.663 108.800 -0.210 0.000 2.348 107 G HA2 0.615 4.575 3.960 -0.000 0.000 0.312 107 G HA3 0.615 4.575 3.960 -0.000 0.000 0.312 107 G C -1.417 173.269 174.900 -0.356 0.000 1.126 107 G CA -0.094 44.927 45.100 -0.132 0.000 0.865 107 G HN 0.449 nan 8.290 nan 0.000 0.474 108 Y N 0.251 120.588 120.300 0.062 0.000 2.634 108 Y HA 0.533 5.082 4.550 -0.001 0.000 0.340 108 Y C 0.087 176.009 175.900 0.036 0.000 1.058 108 Y CA -1.225 56.894 58.100 0.032 0.000 1.081 108 Y CB 2.668 41.136 38.460 0.014 0.000 1.295 108 Y HN 0.463 nan 8.280 nan 0.000 0.487 109 N N 0.269 119.086 118.700 0.196 0.000 2.558 109 N HA 0.116 4.856 4.740 -0.000 0.000 0.285 109 N C -0.363 175.207 175.510 0.100 0.000 1.112 109 N CA -0.057 53.066 53.050 0.121 0.000 0.857 109 N CB 1.537 40.061 38.487 0.063 0.000 1.376 109 N HN 0.863 nan 8.380 nan 0.000 0.526 110 T N -0.875 113.733 114.554 0.090 0.000 3.086 110 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 110 T C 0.836 175.581 174.700 0.074 0.000 1.074 110 T CA 0.203 62.339 62.100 0.060 0.000 0.988 110 T CB 0.342 69.221 68.868 0.018 0.000 0.988 110 T HN 0.149 nan 8.240 nan 0.000 0.530 111 D N 2.387 122.841 120.400 0.091 0.000 2.092 111 D HA -0.039 4.601 4.640 -0.000 0.000 0.193 111 D C 2.355 178.710 176.300 0.091 0.000 0.994 111 D CA 1.763 55.823 54.000 0.100 0.000 0.828 111 D CB -0.854 40.011 40.800 0.108 0.000 0.963 111 D HN 0.543 nan 8.370 nan 0.000 0.450 112 G N 1.109 109.960 108.800 0.085 0.000 2.480 112 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 112 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 112 G C 1.850 176.788 174.900 0.064 0.000 1.200 112 G CA 0.864 46.014 45.100 0.084 0.000 0.782 112 G HN 0.295 nan 8.290 nan 0.000 0.554 113 I N 1.434 122.035 120.570 0.051 0.000 2.208 113 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 113 I C 3.104 179.234 176.117 0.023 0.000 1.097 113 I CA 1.069 62.384 61.300 0.026 0.000 1.363 113 I CB -0.726 37.286 38.000 0.019 0.000 1.051 113 I HN 0.245 nan 8.210 nan 0.000 0.413 114 G N 0.719 109.554 108.800 0.058 0.000 2.446 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 114 G C 1.875 176.832 174.900 0.095 0.000 1.168 114 G CA 0.982 46.142 45.100 0.100 0.000 0.771 114 G HN 0.515 nan 8.290 nan 0.000 0.551 115 A N 0.472 123.340 122.820 0.081 0.000 1.902 115 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 115 A C 2.330 179.938 177.584 0.040 0.000 1.181 115 A CA 1.853 53.935 52.037 0.075 0.000 0.623 115 A CB -0.449 18.597 19.000 0.077 0.000 0.818 115 A HN 0.379 nan 8.150 nan 0.000 0.443 116 R N -0.793 119.716 120.500 0.015 0.000 2.066 116 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 116 R C 2.174 178.433 176.300 -0.067 0.000 1.131 116 R CA 1.799 57.890 56.100 -0.015 0.000 0.955 116 R CB -0.338 29.953 30.300 -0.015 0.000 0.851 116 R HN 0.550 nan 8.270 nan 0.000 0.432 117 M N 0.123 119.645 119.600 -0.131 0.000 2.080 117 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 117 M C 2.502 178.626 176.300 -0.293 0.000 1.068 117 M CA 1.995 57.098 55.300 -0.328 0.000 1.109 117 M CB -0.328 31.904 32.600 -0.613 0.000 1.342 117 M HN 0.317 nan 8.290 nan 0.000 0.405 118 A N -0.015 122.764 122.820 -0.067 0.000 1.933 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 118 A C 2.078 179.695 177.584 0.054 0.000 1.175 118 A CA 1.380 53.494 52.037 0.129 0.000 0.628 118 A CB -0.656 18.470 19.000 0.210 0.000 0.814 118 A HN 0.428 nan 8.150 nan 0.000 0.444 119 L N -0.133 121.100 121.223 0.018 0.000 2.095 119 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 119 L C 2.121 178.986 176.870 -0.008 0.000 1.080 119 L CA 2.033 56.882 54.840 0.014 0.000 0.759 119 L CB -0.624 41.444 42.059 0.015 0.000 0.914 119 L HN 0.474 nan 8.230 nan 0.000 0.439 120 E N -0.728 119.449 120.200 -0.038 0.000 2.204 120 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 120 E C 1.845 178.416 176.600 -0.048 0.000 0.989 120 E CA 0.874 57.246 56.400 -0.047 0.000 0.824 120 E CB -0.055 29.605 29.700 -0.067 0.000 0.756 120 E HN 0.552 nan 8.360 nan 0.000 0.477 121 E N 1.142 121.305 120.200 -0.061 0.000 2.204 121 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 121 E C 1.643 178.245 176.600 0.003 0.000 0.989 121 E CA 0.924 57.304 56.400 -0.033 0.000 0.824 121 E CB 0.251 29.948 29.700 -0.004 0.000 0.756 121 E HN 0.079 nan 8.360 nan 0.000 0.477 122 E N 0.366 120.573 120.200 0.011 0.000 2.122 122 E HA -0.011 4.338 4.350 -0.000 0.000 0.190 122 E C 1.785 178.389 176.600 0.007 0.000 0.977 122 E CA 1.153 57.563 56.400 0.016 0.000 0.820 122 E CB 0.180 29.896 29.700 0.026 0.000 0.770 122 E HN 0.503 nan 8.360 nan 0.000 0.462 123 I N -4.351 116.219 120.570 0.001 0.000 3.994 123 I HA 0.531 4.701 4.170 -0.000 0.000 0.323 123 I C 0.623 176.736 176.117 -0.007 0.000 1.501 123 I CA -0.075 61.224 61.300 -0.001 0.000 1.112 123 I CB 0.619 38.620 38.000 0.002 0.000 1.254 123 I HN 0.093 nan 8.210 nan 0.000 0.495 124 G N 2.004 110.796 108.800 -0.013 0.000 2.760 124 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 124 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 124 G C -0.391 174.497 174.900 -0.020 0.000 1.359 124 G CA -0.705 44.385 45.100 -0.017 0.000 0.861 124 G HN 0.466 nan 8.290 nan 0.000 0.541 125 R N -1.089 119.399 120.500 -0.020 0.000 2.583 125 R HA 0.229 4.569 4.340 -0.000 0.000 0.274 125 R C 0.098 176.389 176.300 -0.015 0.000 0.998 125 R CA 0.297 56.386 56.100 -0.020 0.000 1.081 125 R CB 0.383 30.673 30.300 -0.017 0.000 0.940 125 R HN 0.498 nan 8.270 nan 0.000 0.413 126 V N 4.789 124.694 119.914 -0.014 0.000 2.293 126 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 126 V C 0.067 176.156 176.094 -0.009 0.000 1.021 126 V CA -0.354 61.940 62.300 -0.010 0.000 0.815 126 V CB 1.026 32.844 31.823 -0.008 0.000 1.025 126 V HN 0.640 nan 8.190 nan 0.000 0.448 127 K N 3.269 123.663 120.400 -0.009 0.000 2.543 127 K HA 0.362 4.682 4.320 -0.000 0.000 0.255 127 K C -0.946 175.648 176.600 -0.010 0.000 0.934 127 K CA -0.539 55.743 56.287 -0.008 0.000 0.810 127 K CB 1.717 34.213 32.500 -0.008 0.000 1.315 127 K HN 0.548 nan 8.250 nan 0.000 0.433 128 D N 2.249 122.642 120.400 -0.011 0.000 2.746 128 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 128 D C -0.932 175.359 176.300 -0.015 0.000 1.129 128 D CA 1.230 55.222 54.000 -0.013 0.000 0.691 128 D CB -0.343 40.450 40.800 -0.011 0.000 1.077 128 D HN 0.524 nan 8.370 nan 0.000 0.432 129 K N -0.060 120.330 120.400 -0.017 0.000 2.352 129 K HA 0.419 4.739 4.320 -0.000 0.000 0.240 129 K C 0.018 176.603 176.600 -0.025 0.000 1.017 129 K CA -0.849 55.427 56.287 -0.018 0.000 0.851 129 K CB 1.289 33.781 32.500 -0.014 0.000 1.261 129 K HN -0.135 nan 8.250 nan 0.000 0.451 130 N N 1.860 120.544 118.700 -0.028 0.000 2.422 130 N HA 0.378 5.118 4.740 -0.000 0.000 0.266 130 N C -0.781 174.706 175.510 -0.039 0.000 1.007 130 N CA -0.121 52.906 53.050 -0.038 0.000 0.941 130 N CB 0.863 39.327 38.487 -0.040 0.000 1.115 130 N HN 0.396 nan 8.380 nan 0.000 0.492 131 I N 1.381 121.922 120.570 -0.049 0.000 2.545 131 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 131 I C -0.388 175.676 176.117 -0.089 0.000 1.040 131 I CA -1.084 60.184 61.300 -0.052 0.000 1.068 131 I CB 2.306 40.285 38.000 -0.036 0.000 1.251 131 I HN -0.048 nan 8.210 nan 0.000 0.424 132 V N 6.794 126.635 119.914 -0.122 0.000 2.435 132 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 132 V C -0.089 175.840 176.094 -0.276 0.000 1.030 132 V CA -0.442 61.713 62.300 -0.242 0.000 0.881 132 V CB 1.958 33.567 31.823 -0.356 0.000 0.983 132 V HN 0.460 nan 8.190 nan 0.000 0.445 133 I N 4.862 125.267 120.570 -0.275 0.000 2.382 133 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 133 I C -1.149 174.834 176.117 -0.223 0.000 1.002 133 I CA -0.590 60.610 61.300 -0.167 0.000 1.135 133 I CB 1.434 39.401 38.000 -0.054 0.000 1.288 133 I HN 0.498 nan 8.210 nan 0.000 0.448 134 Y N 5.117 125.436 120.300 0.031 0.000 2.504 134 Y HA 0.619 5.169 4.550 -0.000 0.000 0.351 134 Y C 0.900 176.822 175.900 0.036 0.000 0.988 134 Y CA -0.114 58.005 58.100 0.031 0.000 1.239 134 Y CB 0.927 39.401 38.460 0.024 0.000 1.128 134 Y HN 0.757 nan 8.280 nan 0.000 0.525 135 G N 1.089 109.986 108.800 0.162 0.000 2.355 135 G HA2 0.386 4.346 3.960 -0.000 0.000 0.619 135 G HA3 0.386 4.346 3.960 -0.000 0.000 0.619 135 G C -0.688 174.264 174.900 0.088 0.000 1.337 135 G CA -0.297 44.875 45.100 0.119 0.000 0.993 135 G HN 0.911 nan 8.290 nan 0.000 0.599 136 A N -0.710 122.157 122.820 0.080 0.000 2.596 136 A HA 0.771 5.091 4.320 -0.000 0.000 0.276 136 A C 1.125 178.754 177.584 0.075 0.000 0.962 136 A CA 1.237 53.319 52.037 0.074 0.000 1.010 136 A CB -0.121 18.917 19.000 0.064 0.000 1.220 136 A HN 2.239 nan 8.150 nan 0.000 0.549 137 G N -0.610 108.235 108.800 0.075 0.000 2.485 137 G HA2 0.401 4.361 3.960 -0.000 0.000 0.260 137 G HA3 0.401 4.361 3.960 -0.000 0.000 0.260 137 G C 1.190 176.139 174.900 0.082 0.000 1.459 137 G CA 0.283 45.426 45.100 0.071 0.000 1.060 137 G HN 0.643 nan 8.290 nan 0.000 0.546 138 G N -0.337 108.510 108.800 0.078 0.000 2.418 138 G HA2 0.064 4.024 3.960 -0.000 0.000 0.217 138 G HA3 0.064 4.024 3.960 -0.000 0.000 0.217 138 G C 1.953 176.912 174.900 0.098 0.000 1.158 138 G CA 1.850 47.001 45.100 0.084 0.000 0.771 138 G HN 0.868 nan 8.290 nan 0.000 0.545 139 A N 1.367 124.247 122.820 0.100 0.000 1.858 139 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 139 A C 2.872 180.522 177.584 0.110 0.000 1.190 139 A CA 2.396 54.497 52.037 0.107 0.000 0.617 139 A CB -1.048 18.015 19.000 0.106 0.000 0.827 139 A HN 0.863 nan 8.150 nan 0.000 0.443 140 A N -0.118 122.765 122.820 0.104 0.000 1.917 140 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 140 A C 2.249 179.911 177.584 0.130 0.000 1.182 140 A CA 1.864 53.962 52.037 0.102 0.000 0.633 140 A CB -0.567 18.487 19.000 0.090 0.000 0.819 140 A HN 0.588 nan 8.150 nan 0.000 0.448 141 R N -0.688 119.906 120.500 0.157 0.000 2.082 141 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 141 R C 2.587 179.071 176.300 0.307 0.000 1.136 141 R CA 1.410 57.664 56.100 0.257 0.000 0.935 141 R CB -0.635 29.788 30.300 0.206 0.000 0.842 141 R HN 0.523 nan 8.270 nan 0.000 0.430 142 A N 0.781 123.711 122.820 0.183 0.000 1.865 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 142 A C 2.431 180.117 177.584 0.171 0.000 1.191 142 A CA 1.854 53.983 52.037 0.154 0.000 0.623 142 A CB -0.718 18.347 19.000 0.107 0.000 0.826 142 A HN 0.147 nan 8.150 nan 0.000 0.444 143 V N -0.237 119.759 119.914 0.138 0.000 2.358 143 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 143 V C 3.023 179.178 176.094 0.102 0.000 1.047 143 V CA 1.848 64.213 62.300 0.108 0.000 1.035 143 V CB -1.358 30.517 31.823 0.088 0.000 0.658 143 V HN 0.628 nan 8.190 nan 0.000 0.452 144 A N -0.377 122.507 122.820 0.107 0.000 1.877 144 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 144 A C 2.082 179.683 177.584 0.029 0.000 1.186 144 A CA 1.796 53.857 52.037 0.041 0.000 0.620 144 A CB -0.783 18.221 19.000 0.008 0.000 0.822 144 A HN 0.442 nan 8.150 nan 0.000 0.443 145 F N -0.098 119.871 119.950 0.030 0.000 2.126 145 F HA -0.167 4.360 4.527 0.000 0.000 0.299 145 F C 2.455 178.269 175.800 0.025 0.000 1.096 145 F CA 1.938 59.955 58.000 0.029 0.000 1.255 145 F CB -0.108 38.910 39.000 0.030 0.000 0.997 145 F HN 0.370 nan 8.300 nan 0.000 0.479 146 E N 0.488 120.817 120.200 0.215 0.000 2.072 146 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 146 E C 1.932 178.575 176.600 0.072 0.000 0.982 146 E CA 1.329 57.805 56.400 0.127 0.000 0.803 146 E CB -0.397 29.363 29.700 0.099 0.000 0.755 146 E HN 0.412 nan 8.360 nan 0.000 0.453 147 L N -0.196 121.059 121.223 0.052 0.000 2.341 147 L HA 0.175 4.515 4.340 -0.000 0.000 0.214 147 L C 2.230 179.103 176.870 0.005 0.000 1.115 147 L CA 0.603 55.456 54.840 0.022 0.000 0.820 147 L CB -0.292 41.776 42.059 0.014 0.000 0.944 147 L HN 0.180 nan 8.230 nan 0.000 0.452 148 A N 0.117 122.934 122.820 -0.005 0.000 2.168 148 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 148 A C 2.182 179.760 177.584 -0.011 0.000 1.152 148 A CA 0.948 52.965 52.037 -0.034 0.000 0.716 148 A CB -0.252 18.690 19.000 -0.098 0.000 0.794 148 A HN 0.303 nan 8.150 nan 0.000 0.465 149 K N -0.135 120.275 120.400 0.017 0.000 2.211 149 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 149 K C 0.096 176.704 176.600 0.013 0.000 1.050 149 K CA 1.415 57.718 56.287 0.027 0.000 0.945 149 K CB -0.005 32.521 32.500 0.044 0.000 0.732 149 K HN 0.726 nan 8.250 nan 0.000 0.451 150 D N -1.721 118.682 120.400 0.006 0.000 2.615 150 D HA 0.095 4.735 4.640 -0.000 0.000 0.274 150 D C -0.398 175.898 176.300 -0.007 0.000 1.512 150 D CA -0.427 53.573 54.000 0.000 0.000 0.803 150 D CB -0.258 40.543 40.800 0.002 0.000 1.182 150 D HN -0.133 nan 8.370 nan 0.000 0.473 151 N N 0.025 118.718 118.700 -0.011 0.000 2.525 151 N HA 0.321 5.061 4.740 -0.000 0.000 0.270 151 N C -1.235 174.258 175.510 -0.027 0.000 1.321 151 N CA -0.586 52.453 53.050 -0.018 0.000 0.797 151 N CB 1.553 40.030 38.487 -0.017 0.000 1.529 151 N HN -0.065 nan 8.380 nan 0.000 0.491 152 N N 0.686 119.366 118.700 -0.033 0.000 2.419 152 N HA 0.424 5.164 4.740 -0.000 0.000 0.264 152 N C -0.384 175.094 175.510 -0.053 0.000 1.031 152 N CA -0.352 52.671 53.050 -0.045 0.000 0.951 152 N CB 1.155 39.613 38.487 -0.048 0.000 1.101 152 N HN 0.409 nan 8.380 nan 0.000 0.488 153 I N -1.254 119.279 120.570 -0.061 0.000 2.797 153 I HA 0.664 4.834 4.170 -0.000 0.000 0.307 153 I C -0.946 175.122 176.117 -0.081 0.000 1.033 153 I CA -1.073 60.186 61.300 -0.069 0.000 1.071 153 I CB 1.812 39.774 38.000 -0.063 0.000 1.255 153 I HN 0.310 nan 8.210 nan 0.000 0.445 154 I N 4.731 125.244 120.570 -0.096 0.000 2.500 154 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 154 I C -0.711 175.343 176.117 -0.104 0.000 1.063 154 I CA -0.399 60.840 61.300 -0.102 0.000 1.062 154 I CB 2.096 40.015 38.000 -0.134 0.000 1.223 154 I HN 0.476 nan 8.210 nan 0.000 0.435 155 I N 5.778 126.328 120.570 -0.032 0.000 2.322 155 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 155 I C 0.539 176.664 176.117 0.013 0.000 1.060 155 I CA -0.134 61.159 61.300 -0.012 0.000 1.309 155 I CB 1.030 39.058 38.000 0.045 0.000 1.415 155 I HN 0.593 nan 8.210 nan 0.000 0.492 156 A N 7.035 129.818 122.820 -0.061 0.000 2.288 156 A HA 0.587 4.907 4.320 -0.000 0.000 0.320 156 A C -0.516 177.136 177.584 0.113 0.000 1.217 156 A CA -0.505 51.538 52.037 0.010 0.000 0.840 156 A CB 0.821 19.765 19.000 -0.093 0.000 1.179 156 A HN 0.847 nan 8.150 nan 0.000 0.504 157 N N 0.742 119.522 118.700 0.133 0.000 2.396 157 N HA 0.220 4.959 4.740 -0.000 0.000 0.275 157 N C 1.036 176.612 175.510 0.109 0.000 1.218 157 N CA -0.531 52.594 53.050 0.125 0.000 0.812 157 N CB 1.402 39.947 38.487 0.097 0.000 1.592 157 N HN 0.695 nan 8.380 nan 0.000 0.480 158 R N -0.020 120.534 120.500 0.089 0.000 2.120 158 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 158 R C 0.010 176.347 176.300 0.061 0.000 1.123 158 R CA 1.229 57.370 56.100 0.067 0.000 0.975 158 R CB -0.578 29.751 30.300 0.049 0.000 0.866 158 R HN 0.270 nan 8.270 nan 0.000 0.446 159 T N 2.151 116.741 114.554 0.059 0.000 3.477 159 T HA 0.227 4.577 4.350 -0.000 0.000 0.347 159 T C 1.293 176.027 174.700 0.058 0.000 1.567 159 T CA -0.382 61.747 62.100 0.049 0.000 1.169 159 T CB 1.163 70.052 68.868 0.036 0.000 1.196 159 T HN 0.012 nan 8.240 nan 0.000 0.768 160 V N 2.954 122.915 119.914 0.079 0.000 2.226 160 V HA -0.370 3.750 4.120 -0.000 0.000 0.254 160 V C 2.698 178.826 176.094 0.058 0.000 1.065 160 V CA 2.525 64.895 62.300 0.117 0.000 1.039 160 V CB -0.693 31.222 31.823 0.154 0.000 0.653 160 V HN 0.884 nan 8.190 nan 0.000 0.450 161 E N 0.811 121.019 120.200 0.014 0.000 2.171 161 E HA -0.339 4.010 4.350 -0.000 0.000 0.197 161 E C 2.189 178.739 176.600 -0.082 0.000 0.997 161 E CA 1.913 58.273 56.400 -0.067 0.000 0.810 161 E CB -0.446 29.230 29.700 -0.040 0.000 0.738 161 E HN 0.666 nan 8.360 nan 0.000 0.467 162 K N 0.965 121.349 120.400 -0.026 0.000 2.097 162 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 162 K C 2.153 178.743 176.600 -0.017 0.000 1.049 162 K CA 1.191 57.469 56.287 -0.015 0.000 0.933 162 K CB -0.150 32.358 32.500 0.013 0.000 0.717 162 K HN 0.216 nan 8.250 nan 0.000 0.442 163 A N 0.965 123.785 122.820 -0.000 0.000 1.970 163 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 163 A C 1.926 179.474 177.584 -0.061 0.000 1.170 163 A CA 1.331 53.386 52.037 0.030 0.000 0.645 163 A CB -0.382 18.688 19.000 0.117 0.000 0.816 163 A HN 0.577 nan 8.150 nan 0.000 0.447 164 E N 0.328 120.349 120.200 -0.299 0.000 2.072 164 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 164 E C 2.075 178.474 176.600 -0.333 0.000 0.985 164 E CA 1.117 57.047 56.400 -0.784 0.000 0.801 164 E CB -0.309 28.743 29.700 -1.079 0.000 0.750 164 E HN 0.472 nan 8.360 nan 0.000 0.452 165 A N 1.283 123.977 122.820 -0.210 0.000 1.883 165 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 165 A C 2.199 179.743 177.584 -0.067 0.000 1.186 165 A CA 1.587 53.547 52.037 -0.128 0.000 0.624 165 A CB -0.855 18.098 19.000 -0.079 0.000 0.822 165 A HN 0.419 nan 8.150 nan 0.000 0.444 166 L N -0.320 120.886 121.223 -0.028 0.000 2.083 166 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 166 L C 2.676 179.540 176.870 -0.011 0.000 1.083 166 L CA 2.133 56.980 54.840 0.011 0.000 0.752 166 L CB -0.943 41.137 42.059 0.036 0.000 0.899 166 L HN 0.371 nan 8.230 nan 0.000 0.433 167 A N -0.573 122.268 122.820 0.034 0.000 1.877 167 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 167 A C 2.327 180.020 177.584 0.181 0.000 1.186 167 A CA 1.971 54.086 52.037 0.130 0.000 0.620 167 A CB -0.496 18.688 19.000 0.308 0.000 0.822 167 A HN 0.497 nan 8.150 nan 0.000 0.443 168 K N -0.638 119.822 120.400 0.099 0.000 2.026 168 K HA -0.199 4.120 4.320 -0.000 0.000 0.208 168 K C 2.155 178.717 176.600 -0.062 0.000 1.048 168 K CA 1.567 57.780 56.287 -0.124 0.000 0.929 168 K CB -0.188 32.071 32.500 -0.401 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.439 169 E N 1.161 121.337 120.200 -0.039 0.000 2.085 169 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 169 E C 1.971 178.573 176.600 0.003 0.000 0.994 169 E CA 1.099 57.513 56.400 0.022 0.000 0.801 169 E CB -0.006 29.752 29.700 0.096 0.000 0.743 169 E HN 0.256 nan 8.360 nan 0.000 0.453 170 I N 0.755 121.212 120.570 -0.189 0.000 2.202 170 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 170 I C 2.618 178.636 176.117 -0.166 0.000 1.091 170 I CA 0.919 61.935 61.300 -0.474 0.000 1.368 170 I CB -0.400 37.217 38.000 -0.637 0.000 1.058 170 I HN 0.183 nan 8.210 nan 0.000 0.410 171 A N 0.414 123.209 122.820 -0.042 0.000 1.908 171 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 171 A C 2.317 179.919 177.584 0.031 0.000 1.181 171 A CA 1.985 54.043 52.037 0.034 0.000 0.627 171 A CB -0.691 18.403 19.000 0.156 0.000 0.818 171 A HN 0.518 nan 8.150 nan 0.000 0.445 172 E N 0.163 120.376 120.200 0.021 0.000 2.012 172 E HA -0.258 4.091 4.350 -0.000 0.000 0.197 172 E C 1.920 178.551 176.600 0.052 0.000 1.007 172 E CA 1.744 58.159 56.400 0.025 0.000 0.816 172 E CB -0.198 29.510 29.700 0.014 0.000 0.762 172 E HN 0.632 nan 8.360 nan 0.000 0.451 173 K N -0.096 120.361 120.400 0.094 0.000 2.211 173 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 173 K C 2.005 178.677 176.600 0.120 0.000 1.050 173 K CA 0.784 57.154 56.287 0.138 0.000 0.945 173 K CB 0.016 32.682 32.500 0.276 0.000 0.732 173 K HN 0.261 nan 8.250 nan 0.000 0.451 174 L N 0.810 122.088 121.223 0.091 0.000 2.628 174 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 174 L C 0.219 177.115 176.870 0.043 0.000 1.137 174 L CA -0.174 54.707 54.840 0.069 0.000 0.909 174 L CB -0.449 41.637 42.059 0.045 0.000 1.137 174 L HN 0.363 nan 8.230 nan 0.000 0.470 175 N N 0.993 119.717 118.700 0.040 0.000 2.738 175 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 175 N C -0.110 175.417 175.510 0.029 0.000 1.047 175 N CA 0.201 53.270 53.050 0.033 0.000 0.707 175 N CB -0.151 38.353 38.487 0.029 0.000 0.937 175 N HN 0.145 nan 8.380 nan 0.000 0.545 176 K N 0.679 121.097 120.400 0.030 0.000 2.185 176 K HA 0.407 4.727 4.320 -0.000 0.000 0.240 176 K C -0.516 176.115 176.600 0.051 0.000 0.983 176 K CA -0.506 55.797 56.287 0.027 0.000 0.873 176 K CB 0.764 33.269 32.500 0.008 0.000 1.118 176 K HN 0.008 nan 8.250 nan 0.000 0.441 177 K N 2.818 123.244 120.400 0.043 0.000 2.250 177 K HA 0.104 4.424 4.320 -0.000 0.000 0.285 177 K C 0.626 177.277 176.600 0.085 0.000 1.097 177 K CA -0.130 56.196 56.287 0.064 0.000 0.913 177 K CB -0.445 32.073 32.500 0.029 0.000 1.179 177 K HN 0.564 nan 8.250 nan 0.000 0.462 178 F N 2.370 122.324 119.950 0.006 0.000 2.176 178 F HA -0.252 4.274 4.527 -0.000 0.000 0.301 178 F C 1.589 177.415 175.800 0.044 0.000 1.071 178 F CA 2.282 60.297 58.000 0.025 0.000 1.289 178 F CB -0.070 38.949 39.000 0.032 0.000 1.028 178 F HN 0.581 nan 8.300 nan 0.000 0.494 179 G N -0.650 108.053 108.800 -0.163 0.000 2.408 179 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 179 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 179 G C 1.381 176.145 174.900 -0.227 0.000 1.156 179 G CA 0.743 45.679 45.100 -0.274 0.000 0.793 179 G HN 0.574 nan 8.290 nan 0.000 0.535 180 E N -0.218 119.902 120.200 -0.133 0.000 2.280 180 E HA 0.174 4.524 4.350 -0.000 0.000 0.197 180 E C 1.938 178.482 176.600 -0.095 0.000 0.913 180 E CA 0.143 56.477 56.400 -0.109 0.000 0.995 180 E CB -0.284 29.376 29.700 -0.067 0.000 0.991 180 E HN 0.306 nan 8.360 nan 0.000 0.484 181 E N 0.938 121.100 120.200 -0.064 0.000 2.153 181 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 181 E C -0.083 176.481 176.600 -0.061 0.000 0.988 181 E CA 0.933 57.302 56.400 -0.051 0.000 0.811 181 E CB 0.495 30.178 29.700 -0.027 0.000 0.746 181 E HN 0.033 nan 8.360 nan 0.000 0.466 182 V N 1.831 121.703 119.914 -0.069 0.000 2.419 182 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 182 V C -0.266 175.763 176.094 -0.109 0.000 1.017 182 V CA -0.714 61.550 62.300 -0.061 0.000 0.844 182 V CB 1.512 33.329 31.823 -0.010 0.000 1.011 182 V HN 0.007 nan 8.190 nan 0.000 0.429 183 K N 3.841 124.175 120.400 -0.110 0.000 2.354 183 K HA 0.883 5.203 4.320 -0.000 0.000 0.238 183 K C -0.985 175.631 176.600 0.026 0.000 1.068 183 K CA -0.699 55.493 56.287 -0.157 0.000 0.925 183 K CB 2.470 34.826 32.500 -0.241 0.000 1.286 183 K HN 0.554 nan 8.250 nan 0.000 0.500 184 F N -1.767 118.104 119.950 -0.133 0.000 2.686 184 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 184 F C -0.702 175.068 175.800 -0.050 0.000 1.128 184 F CA -0.710 57.253 58.000 -0.062 0.000 0.946 184 F CB 1.586 40.589 39.000 0.004 0.000 1.336 184 F HN 0.654 nan 8.300 nan 0.000 0.457 185 S N 0.297 116.063 115.700 0.111 0.000 2.654 185 S HA 0.731 5.200 4.470 -0.000 0.000 0.267 185 S C -0.772 173.893 174.600 0.109 0.000 1.151 185 S CA -0.509 57.700 58.200 0.015 0.000 0.873 185 S CB 0.592 63.735 63.200 -0.095 0.000 1.181 185 S HN 1.678 nan 8.310 nan 0.000 0.489 186 G N -0.358 108.489 108.800 0.077 0.000 2.537 186 G HA2 0.566 4.525 3.960 -0.000 0.000 0.297 186 G HA3 0.566 4.525 3.960 -0.000 0.000 0.297 186 G C 0.405 175.380 174.900 0.124 0.000 1.310 186 G CA -1.077 44.082 45.100 0.098 0.000 1.027 186 G HN 0.808 nan 8.290 nan 0.000 0.505 187 L N -0.246 121.057 121.223 0.135 0.000 2.675 187 L HA 0.095 4.435 4.340 -0.000 0.000 0.238 187 L C 1.004 177.963 176.870 0.148 0.000 1.155 187 L CA 0.511 55.461 54.840 0.184 0.000 0.881 187 L CB 0.054 42.170 42.059 0.095 0.000 1.008 187 L HN 0.396 nan 8.230 nan 0.000 0.443 188 D N -0.327 120.137 120.400 0.107 0.000 2.538 188 D HA 0.066 4.706 4.640 -0.000 0.000 0.231 188 D C 0.192 176.532 176.300 0.066 0.000 1.229 188 D CA -0.012 54.032 54.000 0.073 0.000 0.828 188 D CB 0.833 41.656 40.800 0.038 0.000 1.035 188 D HN -0.085 nan 8.370 nan 0.000 0.495 189 V N 1.132 121.097 119.914 0.085 0.000 2.788 189 V HA -0.056 4.064 4.120 -0.000 0.000 0.307 189 V C 0.415 176.531 176.094 0.036 0.000 1.069 189 V CA 0.188 62.507 62.300 0.032 0.000 1.173 189 V CB 1.116 32.937 31.823 -0.004 0.000 0.925 189 V HN 0.134 nan 8.190 nan 0.000 0.492 190 D N 4.388 124.789 120.400 0.002 0.000 2.389 190 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 190 D C 0.641 176.943 176.300 0.002 0.000 1.128 190 D CA 0.001 54.003 54.000 0.003 0.000 0.884 190 D CB 1.151 41.942 40.800 -0.015 0.000 1.194 190 D HN 0.594 nan 8.370 nan 0.000 0.441 191 L N 2.412 123.645 121.223 0.016 0.000 2.667 191 L HA 0.109 4.449 4.340 -0.000 0.000 0.232 191 L C 0.198 177.069 176.870 0.002 0.000 1.138 191 L CA -0.431 54.418 54.840 0.015 0.000 0.921 191 L CB 0.074 42.160 42.059 0.045 0.000 1.180 191 L HN 0.182 nan 8.230 nan 0.000 0.487 192 D N 1.397 121.794 120.400 -0.005 0.000 2.493 192 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 192 D C 1.382 177.672 176.300 -0.015 0.000 1.142 192 D CA 1.295 55.289 54.000 -0.009 0.000 0.872 192 D CB 1.083 41.876 40.800 -0.012 0.000 1.173 192 D HN 0.277 nan 8.370 nan 0.000 0.467 193 G N 1.109 109.901 108.800 -0.013 0.000 2.212 193 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 193 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 193 G C 0.411 175.300 174.900 -0.020 0.000 0.978 193 G CA 0.281 45.370 45.100 -0.018 0.000 0.632 193 G HN 0.530 nan 8.290 nan 0.000 0.537 194 V N 1.779 121.683 119.914 -0.017 0.000 2.488 194 V HA 0.259 4.378 4.120 -0.000 0.000 0.277 194 V C 1.174 177.262 176.094 -0.010 0.000 1.046 194 V CA 0.358 62.647 62.300 -0.020 0.000 0.986 194 V CB 1.509 33.319 31.823 -0.021 0.000 0.989 194 V HN 0.303 nan 8.190 nan 0.000 0.475 195 D N 3.972 124.365 120.400 -0.012 0.000 2.183 195 D HA 0.171 4.811 4.640 -0.000 0.000 0.205 195 D C 0.327 176.628 176.300 0.002 0.000 0.962 195 D CA 1.325 55.321 54.000 -0.006 0.000 0.849 195 D CB 0.754 41.549 40.800 -0.009 0.000 0.978 195 D HN 0.411 nan 8.370 nan 0.000 0.488 196 I N 1.017 121.587 120.570 -0.000 0.000 2.656 196 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 196 I C -0.728 175.396 176.117 0.012 0.000 1.144 196 I CA -0.994 60.312 61.300 0.011 0.000 1.038 196 I CB 2.907 40.912 38.000 0.008 0.000 1.244 196 I HN -0.193 nan 8.210 nan 0.000 0.420 197 I N 3.391 123.988 120.570 0.044 0.000 2.569 197 I HA 0.706 4.876 4.170 -0.000 0.000 0.296 197 I C -1.269 174.910 176.117 0.103 0.000 1.028 197 I CA -0.718 60.627 61.300 0.074 0.000 1.082 197 I CB 2.254 40.371 38.000 0.194 0.000 1.264 197 I HN 0.408 nan 8.210 nan 0.000 0.429 198 I N 4.419 125.053 120.570 0.107 0.000 2.498 198 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 198 I C -0.476 175.760 176.117 0.198 0.000 1.032 198 I CA -0.471 60.901 61.300 0.120 0.000 1.073 198 I CB 1.987 40.029 38.000 0.071 0.000 1.251 198 I HN 0.696 nan 8.210 nan 0.000 0.426 199 N N 5.442 124.246 118.700 0.175 0.000 2.469 199 N HA 0.396 5.135 4.740 -0.000 0.000 0.239 199 N C -0.248 175.337 175.510 0.124 0.000 1.053 199 N CA -0.161 52.992 53.050 0.172 0.000 0.937 199 N CB 1.077 39.616 38.487 0.087 0.000 1.163 199 N HN 0.782 nan 8.380 nan 0.000 0.509 200 A N 3.120 126.023 122.820 0.138 0.000 3.264 200 A HA 0.234 4.553 4.320 -0.000 0.000 0.299 200 A C 0.132 177.772 177.584 0.093 0.000 1.272 200 A CA -0.409 51.691 52.037 0.106 0.000 1.030 200 A CB -0.294 18.767 19.000 0.102 0.000 1.102 200 A HN 0.654 nan 8.150 nan 0.000 0.615 201 T N -4.426 110.173 114.554 0.076 0.000 2.883 201 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 201 T C -2.763 171.952 174.700 0.025 0.000 1.117 201 T CA -1.470 60.662 62.100 0.053 0.000 1.006 201 T CB 1.777 70.675 68.868 0.052 0.000 1.191 201 T HN -0.096 nan 8.240 nan 0.000 0.508 202 P HA 0.285 nan 4.420 nan 0.000 0.236 202 P C 0.300 177.591 177.300 -0.015 0.000 1.177 202 P CA 0.020 63.117 63.100 -0.005 0.000 0.773 202 P CB -0.198 31.500 31.700 -0.004 0.000 0.878 203 I N 0.526 121.087 120.570 -0.015 0.000 2.943 203 I HA -0.058 4.112 4.170 -0.000 0.000 0.296 203 I C 1.588 177.687 176.117 -0.030 0.000 1.220 203 I CA 1.271 62.555 61.300 -0.027 0.000 1.409 203 I CB -0.795 37.183 38.000 -0.037 0.000 1.374 203 I HN 0.245 nan 8.210 nan 0.000 0.545 204 G N 5.096 113.878 108.800 -0.031 0.000 2.213 204 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.236 204 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.236 204 G C 0.257 175.147 174.900 -0.017 0.000 0.991 204 G CA 0.019 45.103 45.100 -0.026 0.000 0.629 204 G HN 0.583 nan 8.290 nan 0.000 0.517 205 M N 1.086 120.674 119.600 -0.020 0.000 2.242 205 M HA 0.614 5.094 4.480 -0.000 0.000 0.344 205 M C 0.798 177.116 176.300 0.030 0.000 1.140 205 M CA -0.944 54.353 55.300 -0.004 0.000 1.160 205 M CB 0.498 33.082 32.600 -0.026 0.000 1.491 205 M HN 0.309 nan 8.290 nan 0.000 0.459 206 Y N 6.159 126.425 120.300 -0.057 0.000 2.890 206 Y HA 0.055 4.604 4.550 -0.000 0.000 0.341 206 Y C -2.041 173.808 175.900 -0.085 0.000 1.269 206 Y CA -0.342 57.726 58.100 -0.053 0.000 1.517 206 Y CB 0.382 38.827 38.460 -0.025 0.000 1.314 206 Y HN 0.572 nan 8.280 nan 0.000 0.622 207 P HA 0.111 nan 4.420 nan 0.000 0.261 207 P C -1.029 176.028 177.300 -0.404 0.000 1.268 207 P CA 0.615 63.080 63.100 -1.059 0.000 0.833 207 P CB 0.275 31.239 31.700 -1.225 0.000 1.231 208 N N 1.469 120.026 118.700 -0.237 0.000 3.298 208 N HA 0.141 4.881 4.740 -0.000 0.000 0.292 208 N C 0.894 176.356 175.510 -0.081 0.000 1.271 208 N CA -0.186 52.783 53.050 -0.136 0.000 1.184 208 N CB -0.112 38.312 38.487 -0.106 0.000 1.452 208 N HN 0.257 nan 8.380 nan 0.000 0.534 209 I N -3.366 117.165 120.570 -0.065 0.000 3.749 209 I HA 0.176 4.345 4.170 -0.000 0.000 0.314 209 I C 0.296 176.400 176.117 -0.022 0.000 1.267 209 I CA 0.561 61.847 61.300 -0.023 0.000 1.169 209 I CB 0.204 38.213 38.000 0.014 0.000 1.009 209 I HN 0.103 nan 8.210 nan 0.000 0.444 210 D N 0.751 121.131 120.400 -0.033 0.000 2.441 210 D HA 0.162 4.802 4.640 -0.000 0.000 0.210 210 D C 1.151 177.434 176.300 -0.029 0.000 1.102 210 D CA 0.081 54.064 54.000 -0.027 0.000 0.840 210 D CB 1.218 42.002 40.800 -0.027 0.000 0.990 210 D HN 0.220 nan 8.370 nan 0.000 0.505 211 V N 1.186 121.079 119.914 -0.035 0.000 3.803 211 V HA -0.110 4.010 4.120 -0.000 0.000 0.300 211 V C 0.244 176.318 176.094 -0.033 0.000 1.111 211 V CA 0.270 62.550 62.300 -0.034 0.000 1.189 211 V CB 1.068 32.868 31.823 -0.038 0.000 1.118 211 V HN -0.050 nan 8.190 nan 0.000 0.486 212 E N 2.942 123.121 120.200 -0.035 0.000 2.313 212 E HA 0.380 4.730 4.350 -0.000 0.000 0.276 212 E C -2.416 174.154 176.600 -0.050 0.000 1.031 212 E CA -1.617 54.760 56.400 -0.038 0.000 0.857 212 E CB 0.967 30.645 29.700 -0.036 0.000 1.040 212 E HN 0.554 nan 8.360 nan 0.000 0.408 213 P HA 0.035 nan 4.420 nan 0.000 0.268 213 P C 0.634 177.868 177.300 -0.110 0.000 1.205 213 P CA 0.074 63.129 63.100 -0.074 0.000 0.771 213 P CB 0.499 32.160 31.700 -0.065 0.000 0.858 214 I N 1.997 122.474 120.570 -0.155 0.000 2.953 214 I HA -0.064 4.106 4.170 -0.000 0.000 0.271 214 I C 0.083 176.005 176.117 -0.326 0.000 1.286 214 I CA 1.147 62.302 61.300 -0.242 0.000 1.449 214 I CB 0.136 37.939 38.000 -0.327 0.000 1.086 214 I HN 0.021 nan 8.210 nan 0.000 0.483 215 V N 1.520 121.290 119.914 -0.241 0.000 2.823 215 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 215 V C -0.857 175.178 176.094 -0.098 0.000 1.250 215 V CA -1.051 61.137 62.300 -0.188 0.000 0.939 215 V CB 1.805 33.483 31.823 -0.242 0.000 1.062 215 V HN -0.053 nan 8.190 nan 0.000 0.433 216 K N 3.588 123.951 120.400 -0.062 0.000 2.258 216 K HA 0.435 4.755 4.320 -0.000 0.000 0.264 216 K C 1.261 177.846 176.600 -0.025 0.000 1.007 216 K CA 0.379 56.643 56.287 -0.038 0.000 0.941 216 K CB 1.404 33.888 32.500 -0.028 0.000 0.966 216 K HN 0.913 nan 8.250 nan 0.000 0.480 217 A N 2.613 125.422 122.820 -0.019 0.000 2.234 217 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 217 A C 1.733 179.313 177.584 -0.006 0.000 1.167 217 A CA 1.337 53.367 52.037 -0.010 0.000 0.698 217 A CB -0.430 18.565 19.000 -0.009 0.000 0.779 217 A HN 0.824 nan 8.150 nan 0.000 0.475 218 E N 0.159 120.355 120.200 -0.007 0.000 2.058 218 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 218 E C 1.692 178.293 176.600 0.001 0.000 0.997 218 E CA 1.562 57.960 56.400 -0.003 0.000 0.801 218 E CB -0.162 29.535 29.700 -0.005 0.000 0.746 218 E HN 0.632 nan 8.360 nan 0.000 0.450 219 K N 0.365 120.769 120.400 0.005 0.000 2.365 219 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 219 K C 0.749 177.360 176.600 0.018 0.000 1.042 219 K CA 0.096 56.392 56.287 0.015 0.000 0.987 219 K CB 0.089 32.606 32.500 0.027 0.000 0.779 219 K HN 0.085 nan 8.250 nan 0.000 0.484 220 L N 1.313 122.544 121.223 0.014 0.000 2.473 220 L HA 0.155 4.495 4.340 -0.000 0.000 0.268 220 L C 0.408 177.285 176.870 0.012 0.000 1.215 220 L CA -0.094 54.755 54.840 0.016 0.000 0.823 220 L CB 0.319 42.385 42.059 0.011 0.000 1.099 220 L HN 0.079 nan 8.230 nan 0.000 0.483 221 R N 0.589 121.096 120.500 0.013 0.000 2.651 221 R HA 0.108 4.447 4.340 -0.000 0.000 0.278 221 R C 0.562 176.867 176.300 0.008 0.000 1.010 221 R CA -0.577 55.528 56.100 0.009 0.000 0.896 221 R CB 1.819 32.124 30.300 0.008 0.000 1.211 221 R HN 0.753 nan 8.270 nan 0.000 0.456 222 E N 1.728 121.931 120.200 0.005 0.000 2.171 222 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 222 E C 0.315 176.918 176.600 0.005 0.000 0.997 222 E CA 1.939 58.342 56.400 0.005 0.000 0.810 222 E CB 0.211 29.913 29.700 0.003 0.000 0.738 222 E HN 0.602 nan 8.360 nan 0.000 0.467 223 D N -0.267 120.136 120.400 0.004 0.000 2.395 223 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 223 D C 0.478 176.781 176.300 0.006 0.000 1.146 223 D CA -0.133 53.870 54.000 0.004 0.000 0.830 223 D CB -0.087 40.714 40.800 0.001 0.000 0.958 223 D HN 0.198 nan 8.370 nan 0.000 0.501 224 M N 0.622 120.227 119.600 0.009 0.000 2.528 224 M HA 0.374 4.854 4.480 -0.000 0.000 0.318 224 M C -1.218 175.092 176.300 0.016 0.000 1.195 224 M CA -0.760 54.548 55.300 0.013 0.000 1.000 224 M CB 2.417 35.029 32.600 0.019 0.000 1.615 224 M HN -0.283 nan 8.290 nan 0.000 0.469 225 V N 3.315 123.241 119.914 0.020 0.000 2.495 225 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 225 V C -0.917 175.198 176.094 0.034 0.000 1.031 225 V CA -0.720 61.594 62.300 0.023 0.000 0.871 225 V CB 1.815 33.649 31.823 0.019 0.000 0.988 225 V HN 0.628 nan 8.190 nan 0.000 0.432 226 V N 5.982 125.918 119.914 0.036 0.000 2.376 226 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 226 V C -0.239 175.885 176.094 0.049 0.000 1.015 226 V CA -0.357 61.972 62.300 0.049 0.000 0.834 226 V CB 1.481 33.330 31.823 0.042 0.000 1.001 226 V HN 0.913 nan 8.190 nan 0.000 0.428 227 M N 4.273 123.909 119.600 0.060 0.000 2.227 227 M HA 0.571 5.051 4.480 -0.000 0.000 0.335 227 M C -1.342 175.001 176.300 0.071 0.000 1.053 227 M CA -0.310 55.026 55.300 0.061 0.000 0.973 227 M CB 1.529 34.165 32.600 0.060 0.000 1.623 227 M HN 0.636 nan 8.290 nan 0.000 0.434 228 D N 4.349 124.787 120.400 0.062 0.000 2.278 228 D HA 0.278 4.918 4.640 -0.000 0.000 0.245 228 D C 0.502 176.842 176.300 0.068 0.000 1.052 228 D CA -0.290 53.745 54.000 0.059 0.000 0.834 228 D CB 1.619 42.440 40.800 0.036 0.000 1.194 228 D HN 0.788 nan 8.370 nan 0.000 0.481 229 L N 3.226 124.493 121.223 0.074 0.000 2.610 229 L HA 0.134 4.473 4.340 -0.000 0.000 0.232 229 L C 0.900 177.813 176.870 0.071 0.000 1.149 229 L CA 0.373 55.270 54.840 0.096 0.000 0.872 229 L CB -0.156 41.964 42.059 0.101 0.000 0.992 229 L HN 0.321 nan 8.230 nan 0.000 0.447 230 I N -0.486 120.084 120.570 0.001 0.000 2.474 230 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 230 I C 0.806 176.872 176.117 -0.084 0.000 1.048 230 I CA -0.092 61.130 61.300 -0.130 0.000 1.383 230 I CB 0.864 38.807 38.000 -0.094 0.000 1.412 230 I HN 0.062 nan 8.210 nan 0.000 0.531 231 Y N 2.848 123.162 120.300 0.023 0.000 2.453 231 Y HA 0.371 4.921 4.550 0.000 0.000 0.247 231 Y C 0.286 176.153 175.900 -0.055 0.000 1.124 231 Y CA -0.863 57.219 58.100 -0.030 0.000 1.243 231 Y CB -0.173 38.249 38.460 -0.063 0.000 1.213 231 Y HN 0.480 nan 8.280 nan 0.000 0.523 232 N N 2.320 120.933 118.700 -0.146 0.000 2.540 232 N HA 0.351 5.091 4.740 -0.000 0.000 0.275 232 N C -3.178 172.348 175.510 0.025 0.000 1.053 232 N CA -1.898 51.145 53.050 -0.012 0.000 0.876 232 N CB 1.924 40.458 38.487 0.078 0.000 1.284 232 N HN -0.148 nan 8.380 nan 0.000 0.518 233 P HA 0.054 nan 4.420 nan 0.000 0.273 233 P C 0.778 178.088 177.300 0.016 0.000 1.250 233 P CA -0.338 62.787 63.100 0.042 0.000 0.793 233 P CB 1.167 32.899 31.700 0.054 0.000 1.011 234 L N -0.870 120.358 121.223 0.007 0.000 2.291 234 L HA -0.000 4.340 4.340 -0.000 0.000 0.214 234 L C 1.127 178.004 176.870 0.010 0.000 1.120 234 L CA 1.358 56.201 54.840 0.005 0.000 0.799 234 L CB -0.189 41.861 42.059 -0.016 0.000 0.925 234 L HN 0.465 nan 8.230 nan 0.000 0.446 235 E N 0.219 120.425 120.200 0.010 0.000 2.580 235 E HA 0.155 4.504 4.350 -0.000 0.000 0.248 235 E C -0.093 176.513 176.600 0.010 0.000 1.018 235 E CA -0.280 56.126 56.400 0.009 0.000 0.775 235 E CB 0.887 30.591 29.700 0.006 0.000 1.378 235 E HN 0.109 nan 8.360 nan 0.000 0.401 236 T N -1.276 113.282 114.554 0.007 0.000 2.652 236 T HA 0.030 4.380 4.350 -0.000 0.000 0.319 236 T C 1.681 176.380 174.700 -0.002 0.000 1.029 236 T CA 0.050 62.151 62.100 0.003 0.000 0.990 236 T CB 0.627 69.493 68.868 -0.004 0.000 1.098 236 T HN 0.195 nan 8.240 nan 0.000 0.520 237 V N -0.872 119.037 119.914 -0.009 0.000 2.379 237 V HA 0.007 4.127 4.120 -0.000 0.000 0.245 237 V C 2.541 178.625 176.094 -0.017 0.000 1.044 237 V CA 1.365 63.657 62.300 -0.013 0.000 1.036 237 V CB -1.546 30.265 31.823 -0.020 0.000 0.664 237 V HN 0.703 nan 8.190 nan 0.000 0.453 238 L N 0.225 121.434 121.223 -0.022 0.000 2.079 238 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 238 L C 2.294 179.157 176.870 -0.011 0.000 1.081 238 L CA 2.015 56.839 54.840 -0.026 0.000 0.752 238 L CB -0.613 41.427 42.059 -0.033 0.000 0.896 238 L HN 0.306 nan 8.230 nan 0.000 0.433 239 L N -0.402 120.820 121.223 -0.003 0.000 2.156 239 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 239 L C 2.464 179.335 176.870 0.002 0.000 1.095 239 L CA 1.440 56.282 54.840 0.004 0.000 0.770 239 L CB -0.673 41.391 42.059 0.009 0.000 0.914 239 L HN 0.419 nan 8.230 nan 0.000 0.439 240 K N -0.148 120.252 120.400 -0.001 0.000 2.418 240 K HA -0.128 4.192 4.320 -0.000 0.000 0.195 240 K C 1.714 178.311 176.600 -0.004 0.000 1.035 240 K CA 0.796 57.082 56.287 -0.002 0.000 1.003 240 K CB 0.074 32.573 32.500 -0.002 0.000 0.793 240 K HN 0.073 nan 8.250 nan 0.000 0.494 241 E N 1.696 121.892 120.200 -0.007 0.000 2.122 241 E HA 0.012 4.361 4.350 -0.000 0.000 0.190 241 E C 1.891 178.488 176.600 -0.005 0.000 0.977 241 E CA 1.095 57.489 56.400 -0.010 0.000 0.820 241 E CB -0.036 29.654 29.700 -0.018 0.000 0.770 241 E HN 0.378 nan 8.360 nan 0.000 0.462 242 A N 0.735 123.554 122.820 -0.002 0.000 1.968 242 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 242 A C 1.969 179.555 177.584 0.004 0.000 1.169 242 A CA 1.184 53.223 52.037 0.004 0.000 0.638 242 A CB -0.272 18.733 19.000 0.009 0.000 0.812 242 A HN 0.129 nan 8.150 nan 0.000 0.446 243 K N 0.259 120.661 120.400 0.003 0.000 2.211 243 K HA -0.125 4.194 4.320 -0.000 0.000 0.203 243 K C 1.729 178.330 176.600 0.001 0.000 1.050 243 K CA 1.388 57.676 56.287 0.002 0.000 0.945 243 K CB -0.107 32.395 32.500 0.002 0.000 0.732 243 K HN 0.692 nan 8.250 nan 0.000 0.451 244 K N 0.628 121.027 120.400 -0.000 0.000 2.555 244 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 244 K C 0.537 177.136 176.600 -0.001 0.000 1.032 244 K CA 0.761 57.047 56.287 -0.001 0.000 1.004 244 K CB 0.386 32.885 32.500 -0.003 0.000 0.804 244 K HN -0.089 nan 8.250 nan 0.000 0.496 245 V N 1.057 120.971 119.914 0.001 0.000 3.199 245 V HA 0.064 4.184 4.120 -0.000 0.000 0.331 245 V C -0.340 175.756 176.094 0.003 0.000 1.446 245 V CA -0.652 61.649 62.300 0.002 0.000 1.120 245 V CB -0.426 31.399 31.823 0.003 0.000 1.051 245 V HN 0.378 nan 8.190 nan 0.000 0.495 246 N N 0.648 119.350 118.700 0.002 0.000 2.681 246 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 246 N C 0.534 176.047 175.510 0.004 0.000 1.133 246 N CA 1.122 54.173 53.050 0.003 0.000 0.732 246 N CB -0.620 37.868 38.487 0.002 0.000 1.107 246 N HN 0.793 nan 8.380 nan 0.000 0.559 247 A N 0.542 123.366 122.820 0.006 0.000 2.407 247 A HA 0.341 4.661 4.320 -0.000 0.000 0.248 247 A C 0.769 178.358 177.584 0.010 0.000 1.082 247 A CA -0.222 51.821 52.037 0.009 0.000 0.785 247 A CB 0.505 19.512 19.000 0.012 0.000 1.020 247 A HN 0.206 nan 8.150 nan 0.000 0.489 248 K N 1.672 122.079 120.400 0.011 0.000 2.402 248 K HA 0.255 4.575 4.320 -0.000 0.000 0.285 248 K C 0.184 176.794 176.600 0.016 0.000 1.054 248 K CA 0.737 57.031 56.287 0.012 0.000 1.001 248 K CB -0.243 32.264 32.500 0.011 0.000 0.946 248 K HN 0.758 nan 8.250 nan 0.000 0.473 249 T N 2.099 116.662 114.554 0.015 0.000 2.895 249 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 249 T C 0.099 174.812 174.700 0.022 0.000 1.014 249 T CA -0.915 61.196 62.100 0.019 0.000 1.037 249 T CB 0.714 69.591 68.868 0.016 0.000 1.006 249 T HN 0.438 nan 8.240 nan 0.000 0.468 250 I N 2.923 123.511 120.570 0.029 0.000 2.571 250 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 250 I C -0.499 175.643 176.117 0.043 0.000 1.115 250 I CA -1.091 60.230 61.300 0.035 0.000 1.045 250 I CB 2.133 40.158 38.000 0.042 0.000 1.238 250 I HN 0.837 nan 8.210 nan 0.000 0.424 251 N N 3.812 122.538 118.700 0.043 0.000 2.476 251 N HA 0.310 5.050 4.740 -0.000 0.000 0.287 251 N C 0.970 176.530 175.510 0.085 0.000 1.262 251 N CA -0.541 52.542 53.050 0.056 0.000 0.980 251 N CB 0.443 38.958 38.487 0.047 0.000 1.163 251 N HN 0.585 nan 8.380 nan 0.000 0.592 252 G N -1.254 107.625 108.800 0.131 0.000 3.026 252 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.208 252 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.208 252 G C 0.956 175.968 174.900 0.188 0.000 1.169 252 G CA -0.149 45.074 45.100 0.206 0.000 0.788 252 G HN 0.400 nan 8.290 nan 0.000 0.533 253 L N 1.341 122.614 121.223 0.084 0.000 1.989 253 L HA 0.078 4.417 4.340 -0.000 0.000 0.211 253 L C 2.902 179.711 176.870 -0.102 0.000 1.071 253 L CA 2.264 57.066 54.840 -0.063 0.000 0.749 253 L CB -0.736 41.276 42.059 -0.080 0.000 0.890 253 L HN 0.204 nan 8.230 nan 0.000 0.431 254 G N -1.222 107.561 108.800 -0.027 0.000 2.446 254 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 254 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 254 G C 1.670 176.619 174.900 0.082 0.000 1.168 254 G CA 1.080 46.186 45.100 0.012 0.000 0.771 254 G HN 0.414 nan 8.290 nan 0.000 0.551 255 M N -0.372 119.292 119.600 0.106 0.000 2.117 255 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 255 M C 2.420 178.759 176.300 0.065 0.000 1.065 255 M CA 1.369 56.744 55.300 0.125 0.000 1.114 255 M CB -0.155 32.524 32.600 0.133 0.000 1.361 255 M HN 0.249 nan 8.290 nan 0.000 0.408 256 L N 0.902 122.118 121.223 -0.011 0.000 2.012 256 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 256 L C 2.029 178.795 176.870 -0.173 0.000 1.073 256 L CA 1.952 56.717 54.840 -0.125 0.000 0.748 256 L CB -0.587 41.217 42.059 -0.425 0.000 0.891 256 L HN 0.370 nan 8.230 nan 0.000 0.431 257 I N -2.112 118.305 120.570 -0.255 0.000 2.233 257 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 257 I C 2.151 178.087 176.117 -0.303 0.000 1.093 257 I CA 1.065 62.150 61.300 -0.359 0.000 1.380 257 I CB -0.388 37.308 38.000 -0.507 0.000 1.067 257 I HN 0.202 nan 8.210 nan 0.000 0.413 258 Y N 0.825 121.072 120.300 -0.089 0.000 2.274 258 Y HA -0.245 4.304 4.550 -0.001 0.000 0.290 258 Y C 2.694 178.566 175.900 -0.047 0.000 1.145 258 Y CA 1.164 59.224 58.100 -0.067 0.000 1.203 258 Y CB -0.611 37.822 38.460 -0.045 0.000 0.984 258 Y HN 0.258 nan 8.280 nan 0.000 0.533 259 Q N 0.266 120.132 119.800 0.110 0.000 2.119 259 Q HA -0.101 4.238 4.340 -0.000 0.000 0.201 259 Q C 2.350 178.383 176.000 0.055 0.000 0.972 259 Q CA 1.673 57.525 55.803 0.082 0.000 0.847 259 Q CB -0.604 28.191 28.738 0.094 0.000 0.903 259 Q HN 0.498 nan 8.270 nan 0.000 0.433 260 G N 0.528 109.352 108.800 0.040 0.000 2.394 260 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 260 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 260 G C 1.586 176.544 174.900 0.097 0.000 1.165 260 G CA 1.050 46.228 45.100 0.129 0.000 0.784 260 G HN 0.510 nan 8.290 nan 0.000 0.535 261 A N 0.238 123.045 122.820 -0.022 0.000 1.940 261 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 261 A C 2.562 180.154 177.584 0.014 0.000 1.176 261 A CA 1.919 53.935 52.037 -0.034 0.000 0.631 261 A CB -0.570 18.401 19.000 -0.048 0.000 0.814 261 A HN 0.267 nan 8.150 nan 0.000 0.446 262 V N -0.559 119.347 119.914 -0.013 0.000 2.453 262 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 262 V C 2.983 178.940 176.094 -0.229 0.000 1.048 262 V CA 1.675 63.929 62.300 -0.076 0.000 1.049 262 V CB -1.001 30.789 31.823 -0.054 0.000 0.672 262 V HN 0.614 nan 8.190 nan 0.000 0.457 263 A N -0.499 122.123 122.820 -0.330 0.000 1.898 263 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 263 A C 2.096 178.990 177.584 -1.151 0.000 1.181 263 A CA 1.681 53.214 52.037 -0.841 0.000 0.620 263 A CB -0.704 17.800 19.000 -0.828 0.000 0.819 263 A HN 0.481 nan 8.150 nan 0.000 0.442 264 F N 0.915 120.485 119.950 -0.635 0.000 2.065 264 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 264 F C 2.300 178.020 175.800 -0.132 0.000 1.112 264 F CA 2.541 60.441 58.000 -0.168 0.000 1.212 264 F CB -0.080 38.926 39.000 0.011 0.000 0.975 264 F HN 0.217 nan 8.300 nan 0.000 0.476 265 K N 0.881 121.346 120.400 0.110 0.000 2.063 265 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 265 K C 1.936 178.467 176.600 -0.115 0.000 1.048 265 K CA 2.055 58.371 56.287 0.047 0.000 0.928 265 K CB -0.735 31.778 32.500 0.021 0.000 0.713 265 K HN 0.475 nan 8.250 nan 0.000 0.442 266 I N -0.429 119.956 120.570 -0.309 0.000 2.163 266 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 266 I C 1.894 177.876 176.117 -0.226 0.000 1.085 266 I CA 1.254 62.315 61.300 -0.397 0.000 1.347 266 I CB -0.359 37.194 38.000 -0.745 0.000 1.044 266 I HN 0.321 nan 8.210 nan 0.000 0.408 267 W N -0.239 120.956 121.300 -0.174 0.000 2.418 267 W HA -0.062 4.597 4.660 -0.001 0.000 0.292 267 W C 2.590 178.970 176.519 -0.231 0.000 1.213 267 W CA 1.146 58.370 57.345 -0.201 0.000 1.283 267 W CB -1.357 27.934 29.460 -0.280 0.000 1.119 267 W HN 0.091 nan 8.180 nan 0.000 0.542 268 T N -1.572 112.951 114.554 -0.051 0.000 3.001 268 T HA 0.289 4.639 4.350 -0.000 0.000 0.251 268 T C 1.534 176.256 174.700 0.038 0.000 1.040 268 T CA 1.080 63.131 62.100 -0.082 0.000 0.985 268 T CB -0.280 68.421 68.868 -0.278 0.000 1.011 268 T HN 0.223 nan 8.240 nan 0.000 0.509 269 G N 0.927 109.748 108.800 0.034 0.000 2.189 269 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.267 269 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.267 269 G C 0.119 175.074 174.900 0.091 0.000 0.975 269 G CA 0.467 45.600 45.100 0.055 0.000 0.644 269 G HN 0.652 nan 8.290 nan 0.000 0.537 270 V N 0.008 120.010 119.914 0.147 0.000 2.628 270 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 270 V C 0.217 176.482 176.094 0.283 0.000 1.045 270 V CA -0.944 61.483 62.300 0.213 0.000 0.905 270 V CB 1.978 33.969 31.823 0.280 0.000 0.997 270 V HN 0.322 nan 8.190 nan 0.000 0.436 271 E N 5.800 126.098 120.200 0.162 0.000 2.194 271 E HA 0.319 4.669 4.350 -0.000 0.000 0.284 271 E C -2.263 174.321 176.600 -0.027 0.000 1.035 271 E CA -1.494 54.956 56.400 0.083 0.000 0.836 271 E CB 1.242 30.962 29.700 0.034 0.000 1.070 271 E HN 0.511 nan 8.360 nan 0.000 0.401 272 P HA -0.008 nan 4.420 nan 0.000 0.274 272 P C -0.801 176.298 177.300 -0.336 0.000 1.256 272 P CA -0.469 62.257 63.100 -0.624 0.000 0.795 272 P CB 0.659 31.546 31.700 -1.354 0.000 1.038 273 N N 1.458 119.974 118.700 -0.306 0.000 2.419 273 N HA 0.059 4.798 4.740 -0.000 0.000 0.264 273 N C 1.247 176.614 175.510 -0.238 0.000 1.031 273 N CA -0.341 52.590 53.050 -0.199 0.000 0.951 273 N CB 0.183 38.585 38.487 -0.141 0.000 1.101 273 N HN 0.116 nan 8.380 nan 0.000 0.488 274 I N 2.620 123.069 120.570 -0.203 0.000 2.226 274 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 274 I C 1.905 177.888 176.117 -0.224 0.000 1.100 274 I CA 1.051 62.203 61.300 -0.247 0.000 1.374 274 I CB -0.878 36.997 38.000 -0.208 0.000 1.057 274 I HN 0.585 nan 8.210 nan 0.000 0.413 275 E N 0.852 120.957 120.200 -0.159 0.000 2.110 275 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 275 E C 2.509 179.020 176.600 -0.148 0.000 0.988 275 E CA 0.927 57.246 56.400 -0.136 0.000 0.804 275 E CB -0.351 29.292 29.700 -0.094 0.000 0.745 275 E HN 0.325 nan 8.360 nan 0.000 0.458 276 V N 1.557 121.378 119.914 -0.155 0.000 2.261 276 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 276 V C 2.505 178.482 176.094 -0.195 0.000 1.047 276 V CA 1.851 64.059 62.300 -0.153 0.000 1.015 276 V CB -0.526 31.208 31.823 -0.150 0.000 0.642 276 V HN 0.254 nan 8.190 nan 0.000 0.446 277 M N -0.335 119.109 119.600 -0.261 0.000 2.065 277 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 277 M C 2.370 178.502 176.300 -0.280 0.000 1.069 277 M CA 2.219 57.331 55.300 -0.314 0.000 1.110 277 M CB -0.670 31.691 32.600 -0.398 0.000 1.328 277 M HN 0.268 nan 8.290 nan 0.000 0.405 278 K N 0.768 121.008 120.400 -0.266 0.000 2.020 278 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 278 K C 1.844 178.329 176.600 -0.192 0.000 1.050 278 K CA 1.897 58.042 56.287 -0.238 0.000 0.929 278 K CB -0.351 32.020 32.500 -0.214 0.000 0.714 278 K HN 0.351 nan 8.250 nan 0.000 0.443 279 N N 0.132 118.737 118.700 -0.158 0.000 2.244 279 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 279 N C 1.659 177.096 175.510 -0.122 0.000 1.016 279 N CA 1.079 54.054 53.050 -0.125 0.000 0.866 279 N CB -0.024 38.404 38.487 -0.098 0.000 0.980 279 N HN 0.312 nan 8.380 nan 0.000 0.430 280 A N 1.436 124.176 122.820 -0.133 0.000 1.933 280 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 280 A C 2.276 179.790 177.584 -0.116 0.000 1.175 280 A CA 0.848 52.818 52.037 -0.111 0.000 0.628 280 A CB -0.486 18.440 19.000 -0.123 0.000 0.814 280 A HN 0.350 nan 8.150 nan 0.000 0.444 281 I N -0.488 119.978 120.570 -0.174 0.000 2.233 281 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 281 I C 2.296 178.257 176.117 -0.260 0.000 1.093 281 I CA 1.181 62.340 61.300 -0.234 0.000 1.380 281 I CB -0.399 37.400 38.000 -0.335 0.000 1.067 281 I HN 0.275 nan 8.210 nan 0.000 0.413 282 I N 0.952 121.396 120.570 -0.210 0.000 2.208 282 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 282 I C 2.009 178.050 176.117 -0.127 0.000 1.097 282 I CA 1.458 62.654 61.300 -0.173 0.000 1.363 282 I CB -0.539 37.383 38.000 -0.130 0.000 1.051 282 I HN 0.257 nan 8.210 nan 0.000 0.413 283 D N 0.626 120.969 120.400 -0.095 0.000 2.218 283 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 283 D C 2.065 178.347 176.300 -0.031 0.000 0.976 283 D CA 1.144 55.111 54.000 -0.056 0.000 0.853 283 D CB -0.069 40.704 40.800 -0.044 0.000 0.939 283 D HN 0.113 nan 8.370 nan 0.000 0.481 284 K N -0.011 120.375 120.400 -0.024 0.000 2.314 284 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 284 K C 1.947 178.599 176.600 0.088 0.000 1.045 284 K CA 0.078 56.408 56.287 0.071 0.000 0.988 284 K CB 0.125 32.741 32.500 0.193 0.000 0.783 284 K HN 0.132 nan 8.250 nan 0.000 0.484 285 I N 0.183 120.690 120.570 -0.105 0.000 2.296 285 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 285 I C 1.386 177.474 176.117 -0.048 0.000 1.087 285 I CA 0.850 62.058 61.300 -0.153 0.000 1.393 285 I CB -0.366 37.429 38.000 -0.341 0.000 1.093 285 I HN 0.198 nan 8.210 nan 0.000 0.421 286 T N -0.728 113.793 114.554 -0.056 0.000 2.889 286 T HA 0.153 4.503 4.350 -0.000 0.000 0.340 286 T C 0.583 175.280 174.700 -0.005 0.000 1.145 286 T CA -0.681 61.404 62.100 -0.025 0.000 0.986 286 T CB 0.258 69.106 68.868 -0.034 0.000 1.461 286 T HN 0.014 nan 8.240 nan 0.000 0.541 287 K N 0.000 120.399 120.400 -0.001 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.291 56.287 0.006 0.000 0.838 287 K CB 0.000 32.501 32.500 0.002 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543