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 2i2r_1_I DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMPV ANCPMPLXXX XXNKRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 0.000 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 3 A CB 0.000 19.009 19.000 0.014 0.000 0.831 4 G N 0.224 109.042 108.800 0.029 0.000 3.434 4 G HA2 0.497 4.456 3.960 -0.001 0.000 0.258 4 G HA3 0.497 4.456 3.960 -0.001 0.000 0.258 4 G C 1.018 176.027 174.900 0.182 0.000 1.128 4 G CA 1.294 46.430 45.100 0.061 0.000 0.792 4 G HN 1.293 nan 8.290 nan 0.000 0.539 5 V N 0.471 120.474 119.914 0.150 0.000 2.871 5 V HA 0.284 4.404 4.120 -0.001 0.000 0.256 5 V C 2.756 178.979 176.094 0.214 0.000 1.082 5 V CA 2.217 64.642 62.300 0.210 0.000 1.105 5 V CB -0.426 31.416 31.823 0.032 0.000 0.713 5 V HN 0.345 nan 8.190 nan 0.000 0.473 6 A N 0.627 123.509 122.820 0.103 0.000 1.986 6 A HA 0.036 4.355 4.320 -0.001 0.000 0.220 6 A C 2.416 180.026 177.584 0.045 0.000 1.171 6 A CA 2.164 54.231 52.037 0.051 0.000 0.640 6 A CB -0.662 18.340 19.000 0.003 0.000 0.811 6 A HN 1.381 nan 8.150 nan 0.000 0.451 7 A N -2.647 120.203 122.820 0.050 0.000 2.235 7 A HA 0.097 4.416 4.320 -0.001 0.000 0.208 7 A C 1.505 179.014 177.584 -0.126 0.000 1.172 7 A CA 0.743 52.736 52.037 -0.073 0.000 0.786 7 A CB -0.687 18.238 19.000 -0.124 0.000 0.804 7 A HN 0.744 nan 8.150 nan 0.000 0.479 8 W N -1.778 119.515 121.300 -0.013 0.000 2.907 8 W HA 0.218 4.878 4.660 -0.001 0.000 0.271 8 W C 2.355 178.898 176.519 0.039 0.000 1.253 8 W CA 0.669 58.069 57.345 0.092 0.000 1.501 8 W CB -0.101 29.435 29.460 0.127 0.000 1.047 8 W HN 0.193 nan 8.180 nan 0.000 0.610 9 L N 1.401 122.725 121.223 0.169 0.000 2.043 9 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 9 L C 0.287 177.152 176.870 -0.009 0.000 1.075 9 L CA 2.533 57.417 54.840 0.075 0.000 0.752 9 L CB -2.721 39.353 42.059 0.025 0.000 0.891 9 L HN -0.142 nan 8.230 nan 0.000 0.432 10 P HA -0.191 nan 4.420 nan 0.000 0.221 10 P C 1.553 178.732 177.300 -0.201 0.000 1.145 10 P CA 1.217 64.185 63.100 -0.221 0.000 0.795 10 P CB -0.343 31.145 31.700 -0.353 0.000 0.775 11 F N 0.392 120.356 119.950 0.024 0.000 2.293 11 F HA -0.049 4.478 4.527 -0.001 0.000 0.300 11 F C 2.619 178.444 175.800 0.042 0.000 1.086 11 F CA 0.720 58.743 58.000 0.038 0.000 1.375 11 F CB -0.745 38.304 39.000 0.082 0.000 1.045 11 F HN -0.045 nan 8.300 nan 0.000 0.516 12 A N 0.865 123.802 122.820 0.195 0.000 1.843 12 A HA -0.084 4.235 4.320 -0.001 0.000 0.213 12 A C 2.393 179.993 177.584 0.028 0.000 1.202 12 A CA 1.808 53.909 52.037 0.106 0.000 0.607 12 A CB -1.319 17.730 19.000 0.082 0.000 0.847 12 A HN 0.255 nan 8.150 nan 0.000 0.445 13 R N -0.391 120.101 120.500 -0.013 0.000 2.154 13 R HA -0.021 4.319 4.340 -0.001 0.000 0.248 13 R C 2.426 178.683 176.300 -0.072 0.000 1.155 13 R CA 2.414 58.473 56.100 -0.067 0.000 0.979 13 R CB -1.842 28.411 30.300 -0.077 0.000 0.869 13 R HN 1.010 nan 8.270 nan 0.000 0.452 14 A N 0.472 123.279 122.820 -0.023 0.000 1.933 14 A HA 0.250 4.569 4.320 -0.001 0.000 0.218 14 A C 2.715 180.301 177.584 0.004 0.000 1.175 14 A CA 1.708 53.745 52.037 -0.000 0.000 0.628 14 A CB -0.637 18.400 19.000 0.062 0.000 0.814 14 A HN 1.060 nan 8.150 nan 0.000 0.444 15 A N -0.906 121.927 122.820 0.022 0.000 2.206 15 A HA 0.453 4.772 4.320 -0.001 0.000 0.211 15 A C 2.154 179.706 177.584 -0.054 0.000 1.158 15 A CA 1.287 53.366 52.037 0.069 0.000 0.761 15 A CB -0.542 18.537 19.000 0.132 0.000 0.801 15 A HN 0.810 nan 8.150 nan 0.000 0.473 16 A N 0.285 122.921 122.820 -0.306 0.000 1.855 16 A HA 0.218 4.538 4.320 -0.001 0.000 0.213 16 A C 0.945 178.067 177.584 -0.770 0.000 1.195 16 A CA 0.229 51.782 52.037 -0.807 0.000 0.610 16 A CB -0.509 18.145 19.000 -0.577 0.000 0.837 16 A HN 0.411 nan 8.150 nan 0.000 0.444 17 I N 0.664 121.038 120.570 -0.327 0.000 2.978 17 I HA 0.134 4.303 4.170 -0.001 0.000 0.293 17 I C 1.360 177.440 176.117 -0.062 0.000 1.218 17 I CA 1.486 62.679 61.300 -0.177 0.000 1.393 17 I CB -0.063 37.889 38.000 -0.081 0.000 1.394 17 I HN 0.522 nan 8.210 nan 0.000 0.541 18 G N 5.327 114.121 108.800 -0.010 0.000 2.485 18 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.181 18 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.181 18 G C -0.290 174.839 174.900 0.381 0.000 0.999 18 G CA -0.169 45.061 45.100 0.217 0.000 0.721 18 G HN 0.711 nan 8.290 nan 0.000 0.486 19 W N -2.843 118.460 121.300 0.004 0.000 3.103 19 W HA 0.702 5.362 4.660 -0.001 0.000 0.411 19 W C -0.141 176.380 176.519 0.003 0.000 1.111 19 W CA -0.378 56.969 57.345 0.004 0.000 1.410 19 W CB -0.465 28.997 29.460 0.004 0.000 1.389 19 W HN 0.587 nan 8.180 nan 0.000 0.649 20 M N 1.500 121.214 119.600 0.189 0.000 4.031 20 M HA -0.130 4.349 4.480 -0.001 0.000 0.157 20 M C -2.533 173.773 176.300 0.010 0.000 1.530 20 M CA -0.025 55.263 55.300 -0.019 0.000 1.092 20 M CB -1.849 30.534 32.600 -0.361 0.000 1.345 20 M HN 0.136 nan 8.290 nan 0.000 0.210 21 P HA 0.080 nan 4.420 nan 0.000 0.197 21 P C 1.252 178.552 177.300 0.001 0.000 1.121 21 P CA 0.980 64.100 63.100 0.035 0.000 1.318 21 P CB -0.233 31.493 31.700 0.044 0.000 1.634 22 V N 2.496 122.400 119.914 -0.016 0.000 2.759 22 V HA -0.197 3.922 4.120 -0.001 0.000 0.256 22 V C 2.093 178.181 176.094 -0.011 0.000 1.080 22 V CA 2.213 64.497 62.300 -0.026 0.000 1.101 22 V CB -1.053 30.749 31.823 -0.036 0.000 0.698 22 V HN 0.389 nan 8.190 nan 0.000 0.477 23 A N 0.131 122.951 122.820 0.000 0.000 2.259 23 A HA 0.184 4.503 4.320 -0.001 0.000 0.212 23 A C 1.709 179.296 177.584 0.005 0.000 1.178 23 A CA 1.930 53.970 52.037 0.005 0.000 0.734 23 A CB -1.090 17.918 19.000 0.013 0.000 0.774 23 A HN 1.255 nan 8.150 nan 0.000 0.481 24 N N -2.652 116.049 118.700 0.002 0.000 2.008 24 N HA 0.369 5.108 4.740 -0.001 0.000 0.228 24 N C 0.875 176.381 175.510 -0.006 0.000 1.375 24 N CA 0.856 53.907 53.050 0.002 0.000 0.856 24 N CB -0.824 37.669 38.487 0.009 0.000 1.096 24 N HN 1.874 nan 8.380 nan 0.000 0.489 25 C N 1.166 120.458 119.300 -0.014 0.000 2.039 25 C HA 0.010 4.469 4.460 -0.001 0.000 0.250 25 C C -0.166 174.808 174.990 -0.026 0.000 0.845 25 C CA 0.088 59.091 59.018 -0.024 0.000 3.028 25 C CB -1.736 25.991 27.740 -0.022 0.000 1.739 25 C HN 0.496 nan 8.230 nan 0.000 0.311 26 P HA 0.204 nan 4.420 nan 0.000 0.221 26 P C 1.211 178.489 177.300 -0.036 0.000 1.145 26 P CA 3.778 66.855 63.100 -0.039 0.000 0.795 26 P CB -0.225 31.430 31.700 -0.076 0.000 0.775 27 M N -2.244 117.331 119.600 -0.041 0.000 2.917 27 M HA -0.120 4.360 4.480 -0.001 0.000 0.176 27 M C -1.730 174.545 176.300 -0.042 0.000 1.181 27 M CA 1.139 56.416 55.300 -0.038 0.000 0.723 27 M CB -3.282 29.302 32.600 -0.027 0.000 1.207 27 M HN 0.069 nan 8.290 nan 0.000 0.761 28 P HA 0.435 nan 4.420 nan 0.000 0.247 28 P C 0.661 177.938 177.300 -0.039 0.000 1.215 28 P CA 1.957 65.016 63.100 -0.067 0.000 0.752 28 P CB -0.643 31.000 31.700 -0.094 0.000 0.927 36 K N -0.485 119.905 120.400 -0.016 0.000 4.224 36 K HA 1.030 5.350 4.320 -0.001 0.000 0.287 36 K C 0.636 177.232 176.600 -0.007 0.000 1.001 36 K CA 1.452 57.730 56.287 -0.015 0.000 1.773 36 K CB -0.391 32.096 32.500 -0.021 0.000 3.230 36 K HN 1.916 nan 8.250 nan 0.000 0.889 37 R N -1.406 119.092 120.500 -0.004 0.000 4.498 37 R HA 0.589 4.928 4.340 -0.001 0.000 0.244 37 R C 0.258 176.564 176.300 0.011 0.000 0.975 37 R CA 0.665 56.769 56.100 0.005 0.000 1.233 37 R CB -1.292 29.015 30.300 0.011 0.000 1.221 37 R HN 1.980 nan 8.270 nan 0.000 0.619 38 Q N 0.718 120.529 119.800 0.019 0.000 2.714 38 Q HA 0.352 4.691 4.340 -0.001 0.000 0.269 38 Q C 0.037 176.066 176.000 0.048 0.000 1.189 38 Q CA 1.264 57.085 55.803 0.031 0.000 1.039 38 Q CB 0.265 29.030 28.738 0.045 0.000 1.339 38 Q HN 0.947 nan 8.270 nan 0.000 0.537 39 D N -0.443 119.997 120.400 0.066 0.000 2.350 39 D HA 0.475 5.114 4.640 -0.001 0.000 0.245 39 D C -1.043 175.406 176.300 0.249 0.000 1.036 39 D CA -0.236 53.841 54.000 0.128 0.000 0.848 39 D CB 1.161 41.982 40.800 0.035 0.000 1.307 39 D HN 0.633 nan 8.370 nan 0.000 0.469 40 E N 1.286 121.668 120.200 0.303 0.000 2.299 40 E HA 0.471 4.820 4.350 -0.001 0.000 0.265 40 E C -0.722 176.072 176.600 0.323 0.000 0.911 40 E CA -0.890 55.684 56.400 0.291 0.000 0.789 40 E CB 1.761 31.567 29.700 0.176 0.000 1.246 40 E HN 0.212 nan 8.360 nan 0.000 0.427 41 L N 2.190 123.451 121.223 0.065 0.000 2.349 41 L HA 0.432 4.772 4.340 -0.001 0.000 0.275 41 L C 0.182 177.065 176.870 0.022 0.000 1.115 41 L CA -0.409 54.339 54.840 -0.155 0.000 0.820 41 L CB -0.182 41.602 42.059 -0.459 0.000 1.135 41 L HN 0.504 nan 8.230 nan 0.000 0.445 42 I N -0.218 120.398 120.570 0.075 0.000 2.707 42 I HA 0.774 4.944 4.170 -0.001 0.000 0.309 42 I C -0.755 175.471 176.117 0.181 0.000 1.001 42 I CA -1.048 60.362 61.300 0.184 0.000 1.129 42 I CB 2.122 40.281 38.000 0.265 0.000 1.308 42 I HN 0.246 nan 8.210 nan 0.000 0.466 43 V N 5.800 125.873 119.914 0.265 0.000 2.350 43 V HA 0.381 4.500 4.120 -0.001 0.000 0.285 43 V C -0.026 176.252 176.094 0.306 0.000 1.014 43 V CA -0.447 61.982 62.300 0.215 0.000 0.831 43 V CB 1.152 33.066 31.823 0.151 0.000 1.000 43 V HN 0.531 nan 8.190 nan 0.000 0.433 44 L N 4.603 125.997 121.223 0.284 0.000 2.272 44 L HA 0.457 4.797 4.340 -0.001 0.000 0.284 44 L C 0.494 177.487 176.870 0.204 0.000 1.045 44 L CA -0.206 54.821 54.840 0.312 0.000 0.842 44 L CB 0.743 42.973 42.059 0.285 0.000 1.224 44 L HN 0.578 nan 8.230 nan 0.000 0.430 45 N N 3.226 122.036 118.700 0.183 0.000 2.405 45 N HA 0.116 4.856 4.740 -0.001 0.000 0.260 45 N C -0.990 174.491 175.510 -0.048 0.000 1.152 45 N CA -0.060 53.058 53.050 0.114 0.000 0.948 45 N CB 1.303 39.923 38.487 0.222 0.000 1.111 45 N HN 0.256 nan 8.380 nan 0.000 0.485 46 V N 3.591 123.462 119.914 -0.072 0.000 2.266 46 V HA 0.103 4.223 4.120 -0.001 0.000 0.271 46 V C 0.924 176.932 176.094 -0.143 0.000 1.032 46 V CA -0.289 61.888 62.300 -0.206 0.000 0.806 46 V CB 0.333 31.943 31.823 -0.355 0.000 1.052 46 V HN 0.853 nan 8.190 nan 0.000 0.449 47 S N 2.658 118.191 115.700 -0.278 0.000 3.261 47 S HA -0.191 4.279 4.470 -0.001 0.000 0.287 47 S C 1.171 175.819 174.600 0.081 0.000 1.281 47 S CA 1.726 59.899 58.200 -0.045 0.000 1.053 47 S CB -1.374 61.822 63.200 -0.008 0.000 1.251 47 S HN 2.380 nan 8.310 nan 0.000 0.659 48 G N 1.287 110.138 108.800 0.086 0.000 3.426 48 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.196 48 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.196 48 G C -0.167 174.738 174.900 0.007 0.000 1.763 48 G CA -0.218 44.926 45.100 0.072 0.000 1.210 48 G HN 0.702 nan 8.290 nan 0.000 0.472 49 R N 1.877 122.352 120.500 -0.041 0.000 2.488 49 R HA 0.142 4.481 4.340 -0.001 0.000 0.317 49 R C 0.059 176.251 176.300 -0.179 0.000 0.941 49 R CA 0.175 56.172 56.100 -0.170 0.000 1.076 49 R CB 0.013 30.152 30.300 -0.268 0.000 0.917 49 R HN 0.391 nan 8.270 nan 0.000 0.407 50 R N 3.716 124.107 120.500 -0.182 0.000 2.419 50 R HA 0.143 4.482 4.340 -0.001 0.000 0.305 50 R C -0.293 175.923 176.300 -0.141 0.000 1.242 50 R CA -0.182 55.866 56.100 -0.087 0.000 1.105 50 R CB 0.173 30.448 30.300 -0.043 0.000 1.116 50 R HN 0.304 nan 8.270 nan 0.000 0.523 51 F N 1.394 121.310 119.950 -0.057 0.000 2.418 51 F HA 0.134 4.660 4.527 -0.001 0.000 0.341 51 F C 0.965 176.769 175.800 0.007 0.000 1.120 51 F CA 0.384 58.371 58.000 -0.021 0.000 1.232 51 F CB 0.893 39.880 39.000 -0.022 0.000 1.175 51 F HN 0.219 nan 8.300 nan 0.000 0.569 52 Q N 1.243 121.152 119.800 0.180 0.000 2.347 52 Q HA 0.566 4.905 4.340 -0.001 0.000 0.271 52 Q C -0.829 175.183 176.000 0.020 0.000 1.064 52 Q CA -0.810 55.030 55.803 0.062 0.000 0.800 52 Q CB 2.686 31.399 28.738 -0.042 0.000 1.304 52 Q HN 0.689 nan 8.270 nan 0.000 0.438 53 T N 0.467 115.000 114.554 -0.034 0.000 2.840 53 T HA 0.433 4.782 4.350 -0.001 0.000 0.317 53 T C -1.760 172.896 174.700 -0.072 0.000 1.401 53 T CA -0.518 61.551 62.100 -0.051 0.000 1.028 53 T CB 0.664 69.570 68.868 0.063 0.000 1.317 53 T HN 0.484 nan 8.240 nan 0.000 0.495 54 W N 3.481 124.831 121.300 0.083 0.000 2.210 54 W HA 0.382 5.042 4.660 -0.001 0.000 0.330 54 W C 1.937 178.497 176.519 0.068 0.000 1.334 54 W CA -0.470 56.919 57.345 0.073 0.000 1.227 54 W CB 0.553 30.053 29.460 0.066 0.000 1.178 54 W HN 0.742 nan 8.180 nan 0.000 0.560 55 R N 0.605 121.320 120.500 0.359 0.000 2.083 55 R HA -0.217 4.123 4.340 -0.001 0.000 0.237 55 R C 2.117 178.526 176.300 0.183 0.000 1.137 55 R CA 2.434 58.662 56.100 0.214 0.000 0.951 55 R CB -0.610 29.801 30.300 0.186 0.000 0.851 55 R HN 0.723 nan 8.270 nan 0.000 0.434 56 T N -1.619 113.049 114.554 0.190 0.000 2.737 56 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 56 T C 1.843 176.638 174.700 0.159 0.000 1.040 56 T CA 1.984 64.163 62.100 0.131 0.000 1.142 56 T CB -0.856 68.057 68.868 0.075 0.000 0.861 56 T HN 0.262 nan 8.240 nan 0.000 0.456 57 T N 2.301 116.987 114.554 0.219 0.000 2.759 57 T HA 0.041 4.391 4.350 -0.001 0.000 0.269 57 T C 1.857 176.724 174.700 0.280 0.000 1.042 57 T CA 1.121 63.361 62.100 0.233 0.000 1.140 57 T CB -0.421 68.598 68.868 0.252 0.000 0.864 57 T HN 0.343 nan 8.240 nan 0.000 0.455 58 L N 0.384 121.728 121.223 0.201 0.000 2.127 58 L HA 0.052 4.392 4.340 -0.001 0.000 0.203 58 L C 2.560 179.620 176.870 0.317 0.000 1.080 58 L CA 1.095 56.053 54.840 0.195 0.000 0.768 58 L CB -0.555 41.488 42.059 -0.026 0.000 0.924 58 L HN 0.281 nan 8.230 nan 0.000 0.444 59 E N 0.104 120.416 120.200 0.187 0.000 2.331 59 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 59 E C 2.103 178.766 176.600 0.105 0.000 1.008 59 E CA 0.517 56.996 56.400 0.132 0.000 0.843 59 E CB -0.095 29.654 29.700 0.081 0.000 0.761 59 E HN 0.301 nan 8.360 nan 0.000 0.507 60 R N 0.089 120.668 120.500 0.132 0.000 2.105 60 R HA -0.127 4.212 4.340 -0.001 0.000 0.239 60 R C 0.069 176.193 176.300 -0.293 0.000 1.135 60 R CA 1.111 57.177 56.100 -0.057 0.000 0.967 60 R CB 0.160 30.466 30.300 0.011 0.000 0.861 60 R HN 0.128 nan 8.270 nan 0.000 0.442 61 Y N 0.802 121.087 120.300 -0.025 0.000 2.863 61 Y HA 0.368 4.918 4.550 -0.001 0.000 0.348 61 Y C -2.143 173.781 175.900 0.040 0.000 1.028 61 Y CA -3.203 54.862 58.100 -0.058 0.000 1.213 61 Y CB 1.079 39.422 38.460 -0.195 0.000 1.120 61 Y HN 0.105 nan 8.280 nan 0.000 0.598 62 P HA 0.050 nan 4.420 nan 0.000 0.274 62 P C 0.359 177.723 177.300 0.106 0.000 1.260 62 P CA 0.263 63.431 63.100 0.112 0.000 0.793 62 P CB 0.913 32.648 31.700 0.058 0.000 1.048 63 D N -2.705 117.749 120.400 0.090 0.000 3.076 63 D HA -0.138 4.501 4.640 -0.001 0.000 0.218 63 D C -0.836 175.509 176.300 0.075 0.000 1.156 63 D CA 1.519 55.562 54.000 0.072 0.000 0.921 63 D CB -2.574 38.256 40.800 0.050 0.000 1.113 63 D HN 0.544 nan 8.370 nan 0.000 0.418 64 T N -3.168 111.454 114.554 0.113 0.000 2.861 64 T HA 0.583 4.932 4.350 -0.001 0.000 0.287 64 T C 1.663 176.436 174.700 0.123 0.000 1.003 64 T CA -0.269 61.893 62.100 0.103 0.000 0.977 64 T CB 1.936 70.877 68.868 0.122 0.000 0.996 64 T HN 0.091 nan 8.240 nan 0.000 0.448 65 L N 1.486 122.744 121.223 0.059 0.000 2.167 65 L HA -0.330 4.010 4.340 -0.001 0.000 0.241 65 L C 2.133 179.038 176.870 0.058 0.000 1.123 65 L CA 2.195 57.054 54.840 0.031 0.000 0.849 65 L CB -0.523 41.496 42.059 -0.068 0.000 0.947 65 L HN 0.791 nan 8.230 nan 0.000 0.449 66 L N -1.215 120.023 121.223 0.024 0.000 2.072 66 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 66 L C 2.576 179.455 176.870 0.014 0.000 1.079 66 L CA 1.517 56.313 54.840 -0.072 0.000 0.752 66 L CB -1.168 40.690 42.059 -0.335 0.000 0.906 66 L HN 0.362 nan 8.230 nan 0.000 0.436 67 G N -0.618 108.301 108.800 0.199 0.000 2.470 67 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.220 67 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.220 67 G C 0.924 175.911 174.900 0.146 0.000 1.121 67 G CA 0.904 46.166 45.100 0.270 0.000 0.766 67 G HN 0.484 nan 8.290 nan 0.000 0.553 68 S N -1.557 114.212 115.700 0.115 0.000 2.623 68 S HA 0.427 4.897 4.470 -0.001 0.000 0.287 68 S C 1.299 175.944 174.600 0.075 0.000 1.123 68 S CA 0.446 58.699 58.200 0.089 0.000 1.016 68 S CB 0.935 64.190 63.200 0.090 0.000 1.233 68 S HN -0.028 nan 8.310 nan 0.000 0.512 69 T N -0.715 113.882 114.554 0.072 0.000 3.043 69 T HA 0.043 4.393 4.350 -0.001 0.000 0.263 69 T C 1.535 176.285 174.700 0.083 0.000 1.094 69 T CA 1.225 63.357 62.100 0.054 0.000 1.127 69 T CB -0.724 68.162 68.868 0.030 0.000 0.905 69 T HN 0.664 nan 8.240 nan 0.000 0.490 70 E N 1.367 121.661 120.200 0.157 0.000 2.086 70 E HA -0.283 4.066 4.350 -0.001 0.000 0.200 70 E C 2.018 178.867 176.600 0.416 0.000 1.012 70 E CA 1.847 58.431 56.400 0.306 0.000 0.812 70 E CB -0.174 29.683 29.700 0.262 0.000 0.743 70 E HN 0.717 nan 8.360 nan 0.000 0.453 71 K N 0.271 120.868 120.400 0.329 0.000 2.362 71 K HA -0.219 4.101 4.320 -0.001 0.000 0.202 71 K C 1.803 178.766 176.600 0.605 0.000 1.045 71 K CA 1.641 58.206 56.287 0.463 0.000 0.936 71 K CB -0.049 32.548 32.500 0.162 0.000 0.747 71 K HN -0.013 nan 8.250 nan 0.000 0.467 72 E N 0.833 121.233 120.200 0.333 0.000 2.209 72 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 72 E C 1.032 177.735 176.600 0.172 0.000 0.993 72 E CA 1.098 57.623 56.400 0.209 0.000 0.819 72 E CB -0.296 29.353 29.700 -0.085 0.000 0.745 72 E HN 0.471 nan 8.360 nan 0.000 0.477 73 F N -1.302 118.839 119.950 0.318 0.000 2.641 73 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 73 F C 0.953 176.691 175.800 -0.104 0.000 1.146 73 F CA 0.589 58.638 58.000 0.082 0.000 1.464 73 F CB -0.073 38.908 39.000 -0.033 0.000 1.101 73 F HN 0.025 nan 8.300 nan 0.000 0.585 74 F N -2.494 117.672 119.950 0.360 0.000 2.688 74 F HA 0.205 4.732 4.527 -0.001 0.000 0.310 74 F C 0.405 176.296 175.800 0.151 0.000 1.098 74 F CA -0.929 57.185 58.000 0.190 0.000 1.228 74 F CB -0.377 38.602 39.000 -0.035 0.000 1.042 74 F HN -0.281 nan 8.300 nan 0.000 0.557 75 F N 1.858 121.894 119.950 0.143 0.000 2.412 75 F HA 0.315 4.841 4.527 -0.001 0.000 0.348 75 F C 0.381 176.113 175.800 -0.113 0.000 1.102 75 F CA -0.544 57.350 58.000 -0.177 0.000 1.196 75 F CB 0.438 39.235 39.000 -0.338 0.000 1.144 75 F HN -0.181 nan 8.300 nan 0.000 0.541 76 N N 4.793 123.032 118.700 -0.769 0.000 2.437 76 N HA 0.063 4.803 4.740 -0.001 0.000 0.259 76 N C 0.676 175.775 175.510 -0.685 0.000 0.983 76 N CA -0.076 52.651 53.050 -0.537 0.000 0.937 76 N CB 1.391 39.648 38.487 -0.383 0.000 1.122 76 N HN 0.787 nan 8.380 nan 0.000 0.499 77 E N 2.630 122.655 120.200 -0.292 0.000 2.070 77 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 77 E C 0.478 176.991 176.600 -0.145 0.000 1.004 77 E CA 1.893 58.222 56.400 -0.120 0.000 0.805 77 E CB 0.274 29.964 29.700 -0.018 0.000 0.744 77 E HN 0.638 nan 8.360 nan 0.000 0.451 78 D N -0.949 119.357 120.400 -0.157 0.000 2.092 78 D HA -0.136 4.504 4.640 -0.001 0.000 0.203 78 D C 2.039 178.249 176.300 -0.150 0.000 0.978 78 D CA 2.103 56.029 54.000 -0.123 0.000 0.861 78 D CB -1.309 39.425 40.800 -0.110 0.000 1.005 78 D HN 0.378 nan 8.370 nan 0.000 0.450 79 T N -0.809 113.632 114.554 -0.190 0.000 2.969 79 T HA -0.224 4.125 4.350 -0.001 0.000 0.271 79 T C 1.110 175.685 174.700 -0.208 0.000 1.127 79 T CA 1.478 63.472 62.100 -0.176 0.000 1.102 79 T CB -0.276 68.489 68.868 -0.173 0.000 0.855 79 T HN 0.033 nan 8.240 nan 0.000 0.536 80 K N 1.515 121.720 120.400 -0.326 0.000 3.071 80 K HA -0.178 4.141 4.320 -0.001 0.000 0.265 80 K C -0.186 176.192 176.600 -0.370 0.000 1.060 80 K CA 1.348 57.440 56.287 -0.324 0.000 0.767 80 K CB -1.803 30.662 32.500 -0.059 0.000 1.241 80 K HN 0.966 nan 8.250 nan 0.000 0.486 81 E N -1.122 118.689 120.200 -0.648 0.000 2.413 81 E HA 0.242 4.591 4.350 -0.001 0.000 0.277 81 E C -0.990 175.362 176.600 -0.413 0.000 0.958 81 E CA -1.116 55.091 56.400 -0.323 0.000 0.779 81 E CB 0.666 30.334 29.700 -0.052 0.000 1.278 81 E HN 0.060 nan 8.360 nan 0.000 0.456 82 Y N 1.158 121.518 120.300 0.101 0.000 2.377 82 Y HA 0.300 4.850 4.550 -0.000 0.000 0.330 82 Y C -0.297 175.587 175.900 -0.028 0.000 1.108 82 Y CA -0.163 57.988 58.100 0.085 0.000 1.308 82 Y CB 0.563 39.170 38.460 0.244 0.000 1.216 82 Y HN 0.419 nan 8.280 nan 0.000 0.518 83 F N 4.761 124.593 119.950 -0.197 0.000 2.507 83 F HA 0.660 5.186 4.527 -0.001 0.000 0.325 83 F C -1.834 173.778 175.800 -0.314 0.000 1.116 83 F CA -1.541 56.365 58.000 -0.157 0.000 0.930 83 F CB 0.684 39.636 39.000 -0.079 0.000 1.146 83 F HN 0.250 nan 8.300 nan 0.000 0.447 84 F N 4.435 124.042 119.950 -0.573 0.000 2.518 84 F HA 0.243 4.769 4.527 -0.000 0.000 0.323 84 F C 0.250 175.629 175.800 -0.703 0.000 1.129 84 F CA -0.936 56.865 58.000 -0.331 0.000 0.920 84 F CB 1.392 40.336 39.000 -0.093 0.000 1.160 84 F HN 0.382 nan 8.300 nan 0.000 0.440 85 D N 2.751 123.062 120.400 -0.148 0.000 2.676 85 D HA 0.080 4.720 4.640 -0.001 0.000 0.239 85 D C 0.352 176.619 176.300 -0.055 0.000 1.213 85 D CA 0.107 54.073 54.000 -0.056 0.000 0.835 85 D CB -0.025 40.923 40.800 0.247 0.000 1.009 85 D HN 0.194 nan 8.370 nan 0.000 0.479 86 R N 0.031 120.470 120.500 -0.101 0.000 2.606 86 R HA 0.325 4.665 4.340 -0.001 0.000 0.249 86 R C -0.113 176.175 176.300 -0.020 0.000 1.127 86 R CA -0.844 55.187 56.100 -0.114 0.000 1.133 86 R CB -0.537 29.637 30.300 -0.211 0.000 1.243 86 R HN 0.119 nan 8.270 nan 0.000 0.558 87 D N 1.306 121.720 120.400 0.023 0.000 2.425 87 D HA 0.050 4.689 4.640 -0.001 0.000 0.247 87 D C -1.349 175.025 176.300 0.124 0.000 1.147 87 D CA -1.187 52.857 54.000 0.074 0.000 0.879 87 D CB 0.975 41.831 40.800 0.093 0.000 1.179 87 D HN 0.105 nan 8.370 nan 0.000 0.456 88 P HA -0.090 nan 4.420 nan 0.000 0.224 88 P C 0.970 178.444 177.300 0.291 0.000 1.157 88 P CA 0.558 63.780 63.100 0.203 0.000 0.799 88 P CB 0.363 32.169 31.700 0.176 0.000 0.809 89 E N 0.794 121.129 120.200 0.226 0.000 2.017 89 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 89 E C 2.059 178.795 176.600 0.228 0.000 0.997 89 E CA 1.123 57.666 56.400 0.237 0.000 0.804 89 E CB -1.387 28.438 29.700 0.209 0.000 0.757 89 E HN -0.116 nan 8.360 nan 0.000 0.448 90 V N 0.682 120.717 119.914 0.202 0.000 2.392 90 V HA -0.225 3.894 4.120 -0.001 0.000 0.249 90 V C 2.203 178.348 176.094 0.085 0.000 1.059 90 V CA 1.911 64.320 62.300 0.183 0.000 1.051 90 V CB -0.648 31.303 31.823 0.213 0.000 0.658 90 V HN 0.349 nan 8.190 nan 0.000 0.455 91 F N 0.748 120.624 119.950 -0.123 0.000 2.225 91 F HA -0.272 4.255 4.527 -0.000 0.000 0.302 91 F C 2.513 178.046 175.800 -0.445 0.000 1.068 91 F CA 1.777 59.525 58.000 -0.420 0.000 1.327 91 F CB -0.157 38.537 39.000 -0.511 0.000 1.043 91 F HN 0.009 nan 8.300 nan 0.000 0.506 92 R N -0.696 119.833 120.500 0.049 0.000 2.096 92 R HA -0.246 4.093 4.340 -0.001 0.000 0.240 92 R C 2.259 178.555 176.300 -0.006 0.000 1.139 92 R CA 2.043 58.202 56.100 0.097 0.000 0.952 92 R CB -0.963 29.477 30.300 0.234 0.000 0.854 92 R HN 0.394 nan 8.270 nan 0.000 0.436 93 C N -0.656 118.645 119.300 0.001 0.000 2.453 93 C HA -0.032 4.427 4.460 -0.001 0.000 0.277 93 C C 2.645 177.596 174.990 -0.066 0.000 1.262 93 C CA 0.189 59.229 59.018 0.037 0.000 1.718 93 C CB -0.762 27.060 27.740 0.136 0.000 2.031 93 C HN 0.301 nan 8.230 nan 0.000 0.480 94 V N 1.147 120.888 119.914 -0.289 0.000 2.282 94 V HA -0.241 3.879 4.120 -0.001 0.000 0.249 94 V C 2.456 178.363 176.094 -0.311 0.000 1.057 94 V CA 2.152 64.186 62.300 -0.443 0.000 1.032 94 V CB -0.861 30.381 31.823 -0.969 0.000 0.645 94 V HN 0.470 nan 8.190 nan 0.000 0.447 95 L N 0.649 121.535 121.223 -0.563 0.000 1.994 95 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 95 L C 2.217 179.090 176.870 0.006 0.000 1.071 95 L CA 1.935 56.570 54.840 -0.341 0.000 0.745 95 L CB -1.235 40.641 42.059 -0.306 0.000 0.892 95 L HN 0.337 nan 8.230 nan 0.000 0.431 96 N N -1.062 117.658 118.700 0.034 0.000 2.348 96 N HA -0.241 4.499 4.740 -0.001 0.000 0.185 96 N C 1.855 177.446 175.510 0.134 0.000 1.019 96 N CA 1.406 54.523 53.050 0.111 0.000 0.880 96 N CB -0.216 38.350 38.487 0.132 0.000 0.965 96 N HN 0.458 nan 8.380 nan 0.000 0.437 97 F N 0.569 120.501 119.950 -0.030 0.000 2.234 97 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 97 F C 1.643 177.333 175.800 -0.182 0.000 1.087 97 F CA 1.042 58.952 58.000 -0.149 0.000 1.340 97 F CB -0.239 38.589 39.000 -0.287 0.000 1.031 97 F HN -0.056 nan 8.300 nan 0.000 0.500 98 Y N 0.482 120.668 120.300 -0.191 0.000 2.439 98 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 98 Y C 2.358 178.221 175.900 -0.061 0.000 1.130 98 Y CA 0.967 58.980 58.100 -0.145 0.000 1.254 98 Y CB -0.452 37.998 38.460 -0.018 0.000 1.000 98 Y HN -0.011 nan 8.280 nan 0.000 0.554 99 R N -0.271 120.288 120.500 0.099 0.000 2.040 99 R HA 0.023 4.362 4.340 -0.001 0.000 0.219 99 R C 0.878 177.201 176.300 0.038 0.000 1.216 99 R CA 1.252 57.410 56.100 0.096 0.000 0.952 99 R CB -0.967 29.403 30.300 0.115 0.000 0.833 99 R HN 0.154 nan 8.270 nan 0.000 0.456 100 T N -1.343 113.225 114.554 0.023 0.000 2.899 100 T HA 0.197 4.546 4.350 -0.001 0.000 0.295 100 T C 1.425 176.051 174.700 -0.124 0.000 1.033 100 T CA -0.324 61.772 62.100 -0.007 0.000 1.084 100 T CB 1.554 70.456 68.868 0.056 0.000 0.979 100 T HN 0.374 nan 8.240 nan 0.000 0.532 101 G N 1.118 109.840 108.800 -0.131 0.000 2.485 101 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.221 101 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.221 101 G C 0.414 175.113 174.900 -0.334 0.000 1.115 101 G CA 0.307 45.267 45.100 -0.234 0.000 0.751 101 G HN 0.749 nan 8.290 nan 0.000 0.567 102 K N 0.063 120.357 120.400 -0.177 0.000 2.276 102 K HA 0.446 4.765 4.320 -0.001 0.000 0.283 102 K C -0.917 175.612 176.600 -0.118 0.000 1.044 102 K CA -0.733 55.441 56.287 -0.188 0.000 0.944 102 K CB 2.080 34.395 32.500 -0.307 0.000 1.012 102 K HN 0.087 nan 8.250 nan 0.000 0.472 103 L N 4.267 125.515 121.223 0.041 0.000 2.264 103 L HA 0.209 4.548 4.340 -0.001 0.000 0.289 103 L C -0.755 176.023 176.870 -0.152 0.000 1.044 103 L CA 0.004 54.878 54.840 0.057 0.000 0.807 103 L CB 0.295 42.301 42.059 -0.089 0.000 1.192 103 L HN 0.563 nan 8.230 nan 0.000 0.425 104 H N 4.028 123.162 119.070 0.107 0.000 2.479 104 H HA 0.183 4.738 4.556 -0.001 0.000 0.335 104 H C -1.374 174.009 175.328 0.091 0.000 1.142 104 H CA -0.386 55.710 56.048 0.080 0.000 1.234 104 H CB 1.555 31.343 29.762 0.042 0.000 1.503 104 H HN 0.625 nan 8.280 nan 0.000 0.510 105 Y N 5.174 125.491 120.300 0.028 0.000 2.477 105 Y HA 0.196 4.745 4.550 -0.001 0.000 0.349 105 Y C -2.116 173.627 175.900 -0.263 0.000 0.977 105 Y CA -2.925 55.041 58.100 -0.223 0.000 1.214 105 Y CB 0.645 39.023 38.460 -0.137 0.000 1.124 105 Y HN 0.349 nan 8.280 nan 0.000 0.521 106 P HA 0.023 nan 4.420 nan 0.000 0.258 106 P C 0.279 176.793 177.300 -1.309 0.000 1.214 106 P CA 0.310 62.825 63.100 -0.974 0.000 0.872 106 P CB 0.028 31.041 31.700 -1.145 0.000 0.890 107 R N 2.645 122.704 120.500 -0.736 0.000 2.500 107 R HA -0.091 4.249 4.340 -0.001 0.000 0.212 107 R C 0.876 177.020 176.300 -0.259 0.000 1.330 107 R CA 1.278 57.078 56.100 -0.500 0.000 1.262 107 R CB -2.055 28.154 30.300 -0.152 0.000 0.998 107 R HN 0.760 nan 8.270 nan 0.000 0.484 108 Y N -4.020 116.084 120.300 -0.325 0.000 2.723 108 Y HA 0.410 4.959 4.550 -0.001 0.000 0.272 108 Y C 0.488 176.309 175.900 -0.132 0.000 1.142 108 Y CA -1.064 56.936 58.100 -0.166 0.000 1.217 108 Y CB 0.090 38.479 38.460 -0.119 0.000 1.391 108 Y HN 0.064 nan 8.280 nan 0.000 0.479 109 E N 1.812 121.691 120.200 -0.535 0.000 2.436 109 E HA -0.014 4.336 4.350 -0.001 0.000 0.262 109 E C -0.213 176.369 176.600 -0.030 0.000 1.063 109 E CA 0.275 56.548 56.400 -0.212 0.000 0.944 109 E CB 1.272 30.760 29.700 -0.354 0.000 0.950 109 E HN 0.503 nan 8.360 nan 0.000 0.444 110 C N 4.908 124.254 119.300 0.077 0.000 2.637 110 C HA 0.080 4.540 4.460 -0.001 0.000 0.418 110 C C 2.284 177.388 174.990 0.189 0.000 1.319 110 C CA -0.886 58.204 59.018 0.120 0.000 1.949 110 C CB -0.902 26.895 27.740 0.096 0.000 2.639 110 C HN 0.677 nan 8.230 nan 0.000 0.594 111 I N 4.457 125.133 120.570 0.178 0.000 2.065 111 I HA -0.179 3.990 4.170 -0.001 0.000 0.236 111 I C 2.709 178.947 176.117 0.203 0.000 1.028 111 I CA 2.431 63.825 61.300 0.157 0.000 1.299 111 I CB -1.682 36.285 38.000 -0.055 0.000 1.015 111 I HN 0.973 nan 8.210 nan 0.000 0.396 112 S N 0.356 116.122 115.700 0.110 0.000 2.372 112 S HA -0.244 4.225 4.470 -0.001 0.000 0.227 112 S C 2.204 176.880 174.600 0.126 0.000 1.044 112 S CA 1.971 60.227 58.200 0.093 0.000 1.050 112 S CB -0.379 62.854 63.200 0.055 0.000 0.901 112 S HN 0.525 nan 8.310 nan 0.000 0.447 113 A N -0.254 122.652 122.820 0.143 0.000 1.958 113 A HA -0.155 4.164 4.320 -0.001 0.000 0.221 113 A C 2.048 179.752 177.584 0.200 0.000 1.178 113 A CA 1.988 54.114 52.037 0.148 0.000 0.642 113 A CB -0.909 18.178 19.000 0.144 0.000 0.816 113 A HN 0.949 nan 8.150 nan 0.000 0.453 114 Y N -0.765 119.591 120.300 0.092 0.000 2.462 114 Y HA 0.123 4.673 4.550 -0.001 0.000 0.253 114 Y C 1.310 177.262 175.900 0.087 0.000 1.095 114 Y CA 0.538 58.697 58.100 0.099 0.000 1.283 114 Y CB 0.379 38.920 38.460 0.135 0.000 1.138 114 Y HN 0.222 nan 8.280 nan 0.000 0.522 115 D N 0.961 121.412 120.400 0.085 0.000 2.097 115 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 115 D C 1.398 177.668 176.300 -0.050 0.000 0.984 115 D CA 1.619 55.596 54.000 -0.039 0.000 0.826 115 D CB -0.388 40.455 40.800 0.071 0.000 0.973 115 D HN 0.371 nan 8.370 nan 0.000 0.460 116 D N 0.921 121.327 120.400 0.010 0.000 2.154 116 D HA -0.170 4.470 4.640 -0.001 0.000 0.190 116 D C 1.975 178.271 176.300 -0.005 0.000 1.003 116 D CA 1.076 55.082 54.000 0.010 0.000 0.849 116 D CB -0.123 40.693 40.800 0.025 0.000 0.942 116 D HN 0.234 nan 8.370 nan 0.000 0.446 117 E N -0.002 120.192 120.200 -0.010 0.000 2.077 117 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 117 E C 2.556 179.182 176.600 0.044 0.000 0.989 117 E CA 0.321 56.728 56.400 0.013 0.000 0.800 117 E CB -0.321 29.436 29.700 0.095 0.000 0.746 117 E HN 0.370 nan 8.360 nan 0.000 0.452 118 L N 0.612 121.767 121.223 -0.114 0.000 2.079 118 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 118 L C 2.552 179.370 176.870 -0.086 0.000 1.081 118 L CA 1.103 55.843 54.840 -0.166 0.000 0.752 118 L CB -0.501 41.327 42.059 -0.384 0.000 0.896 118 L HN 0.071 nan 8.230 nan 0.000 0.433 119 A N -0.360 122.422 122.820 -0.063 0.000 1.930 119 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 119 A C 2.151 179.716 177.584 -0.031 0.000 1.175 119 A CA 1.261 53.270 52.037 -0.045 0.000 0.627 119 A CB -0.722 18.264 19.000 -0.023 0.000 0.815 119 A HN 0.389 nan 8.150 nan 0.000 0.443 120 F N -0.381 119.450 119.950 -0.198 0.000 2.075 120 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 120 F C 1.900 177.499 175.800 -0.335 0.000 1.113 120 F CA 1.835 59.651 58.000 -0.305 0.000 1.218 120 F CB -0.333 38.365 39.000 -0.503 0.000 0.984 120 F HN 0.299 nan 8.300 nan 0.000 0.472 121 Y N 0.475 120.782 120.300 0.012 0.000 2.578 121 Y HA 0.221 4.770 4.550 -0.001 0.000 0.297 121 Y C 1.887 177.687 175.900 -0.167 0.000 1.176 121 Y CA 0.492 58.509 58.100 -0.139 0.000 1.315 121 Y CB -0.571 37.791 38.460 -0.162 0.000 1.031 121 Y HN 0.283 nan 8.280 nan 0.000 0.524 122 G N 0.285 109.052 108.800 -0.055 0.000 2.132 122 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.234 122 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.234 122 G C -0.251 174.585 174.900 -0.107 0.000 0.989 122 G CA -0.178 44.878 45.100 -0.073 0.000 0.676 122 G HN 0.206 nan 8.290 nan 0.000 0.522 123 I N 1.315 121.785 120.570 -0.168 0.000 2.331 123 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 123 I C 0.756 176.701 176.117 -0.287 0.000 0.998 123 I CA -0.874 60.235 61.300 -0.317 0.000 1.267 123 I CB 1.378 39.061 38.000 -0.529 0.000 1.386 123 I HN -0.045 nan 8.210 nan 0.000 0.476 124 L N 9.392 130.454 121.223 -0.269 0.000 2.367 124 L HA 0.196 4.536 4.340 -0.001 0.000 0.275 124 L C -1.027 175.696 176.870 -0.245 0.000 1.129 124 L CA -1.171 53.548 54.840 -0.201 0.000 0.839 124 L CB 0.725 42.703 42.059 -0.136 0.000 1.133 124 L HN 0.411 nan 8.230 nan 0.000 0.453 125 P HA -0.241 nan 4.420 nan 0.000 0.222 125 P C 0.211 177.317 177.300 -0.322 0.000 1.147 125 P CA 1.582 64.551 63.100 -0.218 0.000 0.958 125 P CB 0.147 31.811 31.700 -0.060 0.000 0.788 126 E N -0.942 119.135 120.200 -0.205 0.000 3.012 126 E HA 0.294 4.643 4.350 -0.001 0.000 0.228 126 E C 0.460 176.972 176.600 -0.146 0.000 1.184 126 E CA -0.239 56.042 56.400 -0.198 0.000 1.407 126 E CB -0.654 28.988 29.700 -0.097 0.000 1.438 126 E HN 0.231 nan 8.360 nan 0.000 0.435 127 I N 1.169 121.627 120.570 -0.186 0.000 3.749 127 I HA 0.114 4.283 4.170 -0.001 0.000 0.314 127 I C 0.558 176.610 176.117 -0.109 0.000 1.267 127 I CA -0.274 60.955 61.300 -0.119 0.000 1.169 127 I CB -0.164 37.761 38.000 -0.126 0.000 1.009 127 I HN 0.425 nan 8.210 nan 0.000 0.444 128 I N 1.958 122.426 120.570 -0.169 0.000 2.618 128 I HA 0.042 4.212 4.170 -0.001 0.000 0.284 128 I C 1.438 177.503 176.117 -0.086 0.000 1.146 128 I CA 0.014 61.224 61.300 -0.149 0.000 1.425 128 I CB 0.293 38.166 38.000 -0.212 0.000 1.383 128 I HN 0.122 nan 8.210 nan 0.000 0.562 129 G N 3.885 112.631 108.800 -0.091 0.000 2.716 129 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.251 129 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.251 129 G C 0.357 175.248 174.900 -0.015 0.000 1.224 129 G CA -0.303 44.762 45.100 -0.060 0.000 0.891 129 G HN 0.724 nan 8.290 nan 0.000 0.561 130 D N -1.016 119.386 120.400 0.004 0.000 2.219 130 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 130 D C 2.559 178.887 176.300 0.045 0.000 0.970 130 D CA 1.573 55.586 54.000 0.023 0.000 0.851 130 D CB -0.193 40.619 40.800 0.020 0.000 0.943 130 D HN 0.457 nan 8.370 nan 0.000 0.488 131 C N -0.950 118.387 119.300 0.062 0.000 2.425 131 C HA -0.034 4.425 4.460 -0.001 0.000 0.277 131 C C 2.467 177.526 174.990 0.114 0.000 1.280 131 C CA -0.047 59.028 59.018 0.095 0.000 1.744 131 C CB -1.045 26.780 27.740 0.141 0.000 1.989 131 C HN 0.362 nan 8.230 nan 0.000 0.491 132 C N -1.208 118.164 119.300 0.121 0.000 2.964 132 C HA 0.277 4.736 4.460 -0.001 0.000 0.358 132 C C 3.146 178.230 174.990 0.156 0.000 1.289 132 C CA 0.559 59.677 59.018 0.168 0.000 1.856 132 C CB -1.606 26.260 27.740 0.210 0.000 2.488 132 C HN 0.698 nan 8.230 nan 0.000 0.604 133 Y N 0.999 121.353 120.300 0.090 0.000 2.569 133 Y HA -0.099 4.450 4.550 -0.001 0.000 0.293 133 Y C 2.164 178.131 175.900 0.112 0.000 1.144 133 Y CA 1.634 59.792 58.100 0.096 0.000 1.321 133 Y CB -0.642 37.840 38.460 0.037 0.000 0.982 133 Y HN 0.450 nan 8.280 nan 0.000 0.558 134 E N -0.324 119.933 120.200 0.095 0.000 2.016 134 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 134 E C 1.904 178.554 176.600 0.083 0.000 0.985 134 E CA 1.084 57.530 56.400 0.076 0.000 0.802 134 E CB -0.202 29.539 29.700 0.068 0.000 0.762 134 E HN 0.730 nan 8.360 nan 0.000 0.448 135 E N -0.041 120.235 120.200 0.127 0.000 2.216 135 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 135 E C 1.857 178.509 176.600 0.086 0.000 0.988 135 E CA 0.204 56.694 56.400 0.149 0.000 0.834 135 E CB -0.165 29.681 29.700 0.243 0.000 0.772 135 E HN 0.335 nan 8.360 nan 0.000 0.479 136 Y N 1.462 121.689 120.300 -0.121 0.000 2.293 136 Y HA -0.279 4.270 4.550 -0.001 0.000 0.291 136 Y C 2.426 178.204 175.900 -0.204 0.000 1.137 136 Y CA 2.498 60.380 58.100 -0.362 0.000 1.202 136 Y CB 0.037 38.327 38.460 -0.284 0.000 0.990 136 Y HN 0.004 nan 8.280 nan 0.000 0.537 137 K N 0.167 120.525 120.400 -0.071 0.000 1.973 137 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 137 K C 1.648 178.174 176.600 -0.124 0.000 1.045 137 K CA 1.952 58.176 56.287 -0.104 0.000 0.937 137 K CB -1.381 31.110 32.500 -0.016 0.000 0.721 137 K HN 0.405 nan 8.250 nan 0.000 0.438 138 D N 0.050 120.415 120.400 -0.059 0.000 2.403 138 D HA -0.063 4.577 4.640 -0.001 0.000 0.227 138 D C 1.057 177.327 176.300 -0.050 0.000 0.995 138 D CA 1.037 55.014 54.000 -0.039 0.000 0.928 138 D CB 0.038 40.837 40.800 -0.001 0.000 0.887 138 D HN 0.662 nan 8.370 nan 0.000 0.529 139 R N -2.574 117.868 120.500 -0.096 0.000 2.661 139 R HA 0.493 4.832 4.340 -0.001 0.000 0.429 139 R C 0.140 176.329 176.300 -0.184 0.000 1.044 139 R CA -0.531 55.514 56.100 -0.092 0.000 1.065 139 R CB 0.173 30.466 30.300 -0.011 0.000 1.377 139 R HN -0.070 nan 8.270 nan 0.000 0.600 140 K N 0.000 120.247 120.400 -0.255 0.000 2.780 140 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 140 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 140 K CB 0.000 32.156 32.500 -0.573 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543