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 3ici_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSDEXXK GPKVTVKVYF DLRIGDEDVG RVIFGLFGKT VPKTVDNFVA DATA SEQUENCE LATGEKGFGY KNSKFHRVIK DFMIQGGDFT RGDGTGGKSI YGERFPDENF DATA SEQUENCE KLKHYGPGWV SMANAGKDTN GSQFFITTVK TAWLDGKHVV FGKVLEGMEV DATA SEQUENCE VRKVESTKTD SRDKPLKDVI IADCGKIEVE KPFAIAKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 -3 G C 0.000 174.903 174.900 0.005 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 -2 P HA 0.135 nan 4.420 nan 0.000 0.261 -2 P C 1.389 178.691 177.300 0.003 0.000 1.173 -2 P CA -0.082 63.020 63.100 0.003 0.000 0.760 -2 P CB 0.961 32.663 31.700 0.003 0.000 0.783 -1 L N 2.235 123.460 121.223 0.004 0.000 2.093 -1 L HA -0.104 4.240 4.340 0.008 0.000 0.208 -1 L C 2.523 179.395 176.870 0.004 0.000 1.085 -1 L CA 1.764 56.606 54.840 0.004 0.000 0.755 -1 L CB -1.026 41.035 42.059 0.004 0.000 0.904 -1 L HN 0.580 nan 8.230 nan 0.000 0.435 0 G N 0.192 108.994 108.800 0.003 0.000 2.459 0 G HA2 -0.311 3.654 3.960 0.008 0.000 0.217 0 G HA3 -0.311 3.654 3.960 0.008 0.000 0.217 0 G C 1.746 176.647 174.900 0.002 0.000 1.183 0 G CA 1.119 46.221 45.100 0.003 0.000 0.776 0 G HN 0.501 nan 8.290 nan 0.000 0.552 1 S N 0.307 116.008 115.700 0.001 0.000 2.522 1 S HA 0.004 4.479 4.470 0.008 0.000 0.227 1 S C 1.362 175.961 174.600 -0.002 0.000 0.986 1 S CA 0.988 59.188 58.200 -0.000 0.000 0.929 1 S CB -0.028 63.172 63.200 0.000 0.000 0.769 1 S HN 0.203 nan 8.310 nan 0.000 0.529 2 D N 1.864 122.264 120.400 -0.000 0.000 2.417 2 D HA 0.131 4.776 4.640 0.008 0.000 0.240 2 D C 0.511 176.809 176.300 -0.004 0.000 1.062 2 D CA 0.681 54.681 54.000 -0.001 0.000 0.959 2 D CB -0.138 40.663 40.800 0.003 0.000 0.877 2 D HN 0.573 nan 8.370 nan 0.000 0.528 7 G N 3.016 111.763 108.800 -0.089 0.000 2.543 7 G HA2 0.596 4.560 3.960 0.008 0.000 0.267 7 G HA3 0.596 4.560 3.960 0.008 0.000 0.267 7 G C -2.418 172.397 174.900 -0.143 0.000 1.406 7 G CA -0.851 44.160 45.100 -0.148 0.000 1.048 7 G HN 0.454 nan 8.290 nan 0.000 0.548 8 P HA 0.235 nan 4.420 nan 0.000 0.274 8 P C -0.921 176.297 177.300 -0.136 0.000 1.246 8 P CA -0.213 62.712 63.100 -0.291 0.000 0.795 8 P CB 1.054 32.336 31.700 -0.698 0.000 1.006 9 K N 0.584 120.980 120.400 -0.007 0.000 2.227 9 K HA 0.309 4.633 4.320 0.008 0.000 0.280 9 K C -0.471 176.160 176.600 0.052 0.000 1.041 9 K CA -0.874 55.412 56.287 -0.002 0.000 0.905 9 K CB 1.034 33.531 32.500 -0.006 0.000 1.068 9 K HN 0.208 nan 8.250 nan 0.000 0.470 10 V N 3.529 123.275 119.914 -0.280 0.000 2.485 10 V HA -0.047 4.078 4.120 0.008 0.000 0.287 10 V C 1.474 177.355 176.094 -0.354 0.000 1.022 10 V CA 0.540 62.551 62.300 -0.482 0.000 1.067 10 V CB 0.599 31.781 31.823 -1.069 0.000 0.967 10 V HN 0.988 nan 8.190 nan 0.000 0.479 11 T N 1.603 116.061 114.554 -0.161 0.000 2.985 11 T HA 0.361 4.715 4.350 0.008 0.000 0.254 11 T C 0.128 174.813 174.700 -0.025 0.000 1.021 11 T CA 0.228 62.293 62.100 -0.058 0.000 0.957 11 T CB 0.775 69.639 68.868 -0.007 0.000 1.047 11 T HN 0.520 nan 8.240 nan 0.000 0.511 12 V N -0.241 119.644 119.914 -0.048 0.000 3.236 12 V HA 0.588 4.712 4.120 0.008 0.000 0.287 12 V C -2.209 173.880 176.094 -0.008 0.000 1.491 12 V CA -1.096 61.205 62.300 0.002 0.000 1.037 12 V CB 2.458 34.291 31.823 0.017 0.000 1.160 12 V HN 0.337 nan 8.190 nan 0.000 0.453 13 K N 2.197 122.626 120.400 0.048 0.000 2.340 13 K HA 0.899 5.223 4.320 0.008 0.000 0.244 13 K C -1.709 174.963 176.600 0.121 0.000 0.973 13 K CA -0.750 55.581 56.287 0.073 0.000 0.828 13 K CB 2.484 35.041 32.500 0.094 0.000 1.226 13 K HN 0.488 nan 8.250 nan 0.000 0.437 14 V N 2.059 122.073 119.914 0.166 0.000 2.789 14 V HA 0.421 4.545 4.120 0.008 0.000 0.311 14 V C -1.490 174.702 176.094 0.164 0.000 1.073 14 V CA -0.895 61.496 62.300 0.152 0.000 0.921 14 V CB 1.558 33.496 31.823 0.192 0.000 1.009 14 V HN 0.746 nan 8.190 nan 0.000 0.426 15 Y N 2.120 122.476 120.300 0.094 0.000 2.446 15 Y HA 0.895 5.449 4.550 0.007 0.000 0.338 15 Y C -1.471 174.616 175.900 0.311 0.000 1.055 15 Y CA -1.699 56.436 58.100 0.059 0.000 1.101 15 Y CB 1.325 39.815 38.460 0.050 0.000 1.221 15 Y HN 0.349 nan 8.280 nan 0.000 0.460 16 F N 2.234 122.314 119.950 0.217 0.000 2.493 16 F HA 0.353 4.886 4.527 0.009 0.000 0.329 16 F C -0.619 175.313 175.800 0.220 0.000 1.126 16 F CA -1.830 56.300 58.000 0.217 0.000 0.937 16 F CB 1.756 40.945 39.000 0.315 0.000 1.146 16 F HN 0.579 nan 8.300 nan 0.000 0.442 17 D N 4.713 125.357 120.400 0.406 0.000 2.274 17 D HA 0.416 5.060 4.640 0.008 0.000 0.239 17 D C -0.193 176.229 176.300 0.204 0.000 1.104 17 D CA -0.004 54.150 54.000 0.255 0.000 0.840 17 D CB 1.896 42.823 40.800 0.211 0.000 1.100 17 D HN 0.318 nan 8.370 nan 0.000 0.477 18 L N 2.150 123.475 121.223 0.170 0.000 2.331 18 L HA 0.552 4.896 4.340 0.008 0.000 0.275 18 L C 0.509 177.440 176.870 0.101 0.000 1.022 18 L CA -0.784 54.146 54.840 0.150 0.000 0.812 18 L CB 1.821 43.965 42.059 0.142 0.000 1.257 18 L HN 0.064 nan 8.230 nan 0.000 0.435 19 R N 2.242 122.800 120.500 0.097 0.000 2.686 19 R HA 0.668 5.013 4.340 0.008 0.000 0.286 19 R C -1.271 175.071 176.300 0.070 0.000 0.969 19 R CA -0.689 55.454 56.100 0.072 0.000 0.898 19 R CB 2.614 32.954 30.300 0.067 0.000 1.183 19 R HN 0.505 nan 8.270 nan 0.000 0.456 20 I N 2.844 123.446 120.570 0.053 0.000 2.382 20 I HA 0.274 4.448 4.170 0.008 0.000 0.285 20 I C 1.010 177.153 176.117 0.043 0.000 1.007 20 I CA -0.058 61.272 61.300 0.049 0.000 1.142 20 I CB 1.610 39.632 38.000 0.036 0.000 1.289 20 I HN 0.962 nan 8.210 nan 0.000 0.453 21 G N 5.535 114.363 108.800 0.047 0.000 2.634 21 G HA2 -0.407 3.557 3.960 0.008 0.000 0.318 21 G HA3 -0.407 3.557 3.960 0.008 0.000 0.318 21 G C 0.653 175.575 174.900 0.037 0.000 1.207 21 G CA 0.980 46.104 45.100 0.040 0.000 0.987 21 G HN 0.672 nan 8.290 nan 0.000 0.547 22 D N 1.465 121.884 120.400 0.031 0.000 2.349 22 D HA 0.164 4.808 4.640 0.008 0.000 0.214 22 D C 0.805 177.122 176.300 0.028 0.000 1.063 22 D CA 0.819 54.836 54.000 0.029 0.000 0.847 22 D CB 0.099 40.914 40.800 0.024 0.000 0.933 22 D HN 0.481 nan 8.370 nan 0.000 0.513 23 E N 0.875 121.092 120.200 0.029 0.000 2.134 23 E HA 0.120 4.475 4.350 0.008 0.000 0.278 23 E C -0.886 175.733 176.600 0.032 0.000 0.959 23 E CA -0.745 55.671 56.400 0.027 0.000 0.783 23 E CB 0.659 30.373 29.700 0.023 0.000 1.095 23 E HN -0.022 nan 8.360 nan 0.000 0.399 24 D N 3.339 123.757 120.400 0.031 0.000 2.417 24 D HA -0.009 4.636 4.640 0.008 0.000 0.250 24 D C 0.922 177.241 176.300 0.031 0.000 1.166 24 D CA 0.182 54.204 54.000 0.036 0.000 0.881 24 D CB 1.628 42.448 40.800 0.033 0.000 1.164 24 D HN 0.339 nan 8.370 nan 0.000 0.467 25 V N 0.265 120.200 119.914 0.035 0.000 3.605 25 V HA 0.572 4.697 4.120 0.008 0.000 0.284 25 V C 0.861 176.968 176.094 0.022 0.000 1.386 25 V CA 0.644 62.958 62.300 0.025 0.000 1.053 25 V CB -0.151 31.684 31.823 0.021 0.000 0.857 25 V HN 0.710 nan 8.190 nan 0.000 0.436 26 G N 0.754 109.574 108.800 0.033 0.000 2.353 26 G HA2 0.151 4.115 3.960 0.008 0.000 0.615 26 G HA3 0.151 4.115 3.960 0.008 0.000 0.615 26 G C -0.944 173.985 174.900 0.048 0.000 1.280 26 G CA -0.435 44.681 45.100 0.027 0.000 1.000 26 G HN 0.648 nan 8.290 nan 0.000 0.516 27 R N -0.741 119.776 120.500 0.029 0.000 2.393 27 R HA 0.710 5.055 4.340 0.008 0.000 0.310 27 R C -0.464 175.820 176.300 -0.026 0.000 0.968 27 R CA -0.500 55.626 56.100 0.044 0.000 0.867 27 R CB 1.736 32.049 30.300 0.022 0.000 1.124 27 R HN 0.652 nan 8.270 nan 0.000 0.450 28 V N 6.301 126.183 119.914 -0.054 0.000 2.435 28 V HA 0.470 4.594 4.120 0.008 0.000 0.290 28 V C -0.038 175.771 176.094 -0.476 0.000 1.030 28 V CA -0.657 61.461 62.300 -0.304 0.000 0.881 28 V CB 1.634 33.224 31.823 -0.388 0.000 0.983 28 V HN 0.702 nan 8.190 nan 0.000 0.445 29 I N 4.658 124.918 120.570 -0.516 0.000 2.406 29 I HA 0.508 4.682 4.170 0.008 0.000 0.290 29 I C -1.045 174.729 176.117 -0.572 0.000 0.999 29 I CA -0.226 60.824 61.300 -0.416 0.000 1.124 29 I CB 1.654 39.564 38.000 -0.151 0.000 1.289 29 I HN 0.417 nan 8.210 nan 0.000 0.441 30 F N 3.273 123.116 119.950 -0.178 0.000 2.450 30 F HA 0.656 5.187 4.527 0.007 0.000 0.332 30 F C 0.851 176.501 175.800 -0.249 0.000 1.093 30 F CA -0.809 57.025 58.000 -0.277 0.000 1.003 30 F CB 1.712 40.502 39.000 -0.350 0.000 1.151 30 F HN 0.349 nan 8.300 nan 0.000 0.474 31 G N 3.526 112.222 108.800 -0.173 0.000 2.343 31 G HA2 0.622 4.587 3.960 0.008 0.000 0.319 31 G HA3 0.622 4.587 3.960 0.008 0.000 0.319 31 G C -1.309 173.192 174.900 -0.666 0.000 1.126 31 G CA -0.506 44.407 45.100 -0.312 0.000 0.889 31 G HN 0.338 nan 8.290 nan 0.000 0.457 32 L N 1.748 122.638 121.223 -0.556 0.000 2.334 32 L HA 0.508 4.852 4.340 0.008 0.000 0.273 32 L C -0.698 175.849 176.870 -0.538 0.000 1.013 32 L CA -1.094 53.374 54.840 -0.620 0.000 0.816 32 L CB 1.476 43.433 42.059 -0.170 0.000 1.278 32 L HN 0.427 nan 8.230 nan 0.000 0.431 33 F N 1.046 120.990 119.950 -0.009 0.000 2.509 33 F HA 0.348 4.880 4.527 0.008 0.000 0.344 33 F C 1.473 177.287 175.800 0.023 0.000 1.197 33 F CA -0.809 57.185 58.000 -0.009 0.000 1.294 33 F CB 0.171 39.184 39.000 0.022 0.000 1.643 33 F HN 0.632 nan 8.300 nan 0.000 0.596 34 G N 0.787 109.659 108.800 0.120 0.000 2.572 34 G HA2 -0.145 3.819 3.960 0.008 0.000 0.216 34 G HA3 -0.145 3.819 3.960 0.008 0.000 0.216 34 G C 1.663 176.611 174.900 0.079 0.000 1.133 34 G CA 0.171 45.322 45.100 0.084 0.000 0.791 34 G HN 0.388 nan 8.290 nan 0.000 0.538 35 K N -0.158 120.293 120.400 0.086 0.000 2.228 35 K HA 0.025 4.349 4.320 0.008 0.000 0.202 35 K C 2.416 179.056 176.600 0.067 0.000 1.051 35 K CA 1.277 57.602 56.287 0.063 0.000 0.960 35 K CB 0.118 32.648 32.500 0.050 0.000 0.743 35 K HN 0.197 nan 8.250 nan 0.000 0.458 36 T N -0.023 114.592 114.554 0.101 0.000 2.953 36 T HA -0.004 4.350 4.350 0.008 0.000 0.247 36 T C 0.783 175.535 174.700 0.087 0.000 1.029 36 T CA 0.642 62.794 62.100 0.087 0.000 1.144 36 T CB 0.437 69.364 68.868 0.098 0.000 0.870 36 T HN 0.029 nan 8.240 nan 0.000 0.446 37 V N 0.402 120.393 119.914 0.128 0.000 2.405 37 V HA 0.382 4.506 4.120 0.008 0.000 0.253 37 V C -2.267 173.885 176.094 0.098 0.000 0.963 37 V CA -1.903 60.462 62.300 0.108 0.000 1.003 37 V CB 0.901 32.813 31.823 0.148 0.000 1.251 37 V HN 0.047 nan 8.190 nan 0.000 0.520 38 P HA -0.136 nan 4.420 nan 0.000 0.216 38 P C 1.373 178.705 177.300 0.052 0.000 1.150 38 P CA 1.542 64.675 63.100 0.055 0.000 0.837 38 P CB 0.500 32.221 31.700 0.035 0.000 0.786 39 K N -0.757 119.669 120.400 0.043 0.000 2.103 39 K HA -0.028 4.297 4.320 0.008 0.000 0.204 39 K C 2.217 178.874 176.600 0.095 0.000 1.052 39 K CA 1.586 57.893 56.287 0.033 0.000 0.945 39 K CB -0.609 31.838 32.500 -0.087 0.000 0.722 39 K HN 0.124 nan 8.250 nan 0.000 0.443 40 T N 0.963 115.595 114.554 0.129 0.000 2.812 40 T HA -0.085 4.269 4.350 0.008 0.000 0.264 40 T C 2.039 176.674 174.700 -0.108 0.000 1.042 40 T CA 0.981 63.147 62.100 0.109 0.000 1.140 40 T CB -0.152 68.757 68.868 0.068 0.000 0.870 40 T HN -0.079 nan 8.240 nan 0.000 0.445 41 V N 2.298 122.198 119.914 -0.023 0.000 2.287 41 V HA -0.190 3.934 4.120 0.008 0.000 0.248 41 V C 2.356 178.473 176.094 0.037 0.000 1.053 41 V CA 1.830 64.147 62.300 0.028 0.000 1.027 41 V CB -0.615 31.260 31.823 0.086 0.000 0.646 41 V HN 0.408 nan 8.190 nan 0.000 0.447 42 D N -0.123 120.289 120.400 0.020 0.000 2.149 42 D HA -0.172 4.473 4.640 0.008 0.000 0.198 42 D C 2.015 178.251 176.300 -0.107 0.000 0.990 42 D CA 1.556 55.545 54.000 -0.018 0.000 0.839 42 D CB -0.459 40.349 40.800 0.013 0.000 0.948 42 D HN 0.505 nan 8.370 nan 0.000 0.460 43 N N -0.119 118.497 118.700 -0.139 0.000 2.058 43 N HA -0.185 4.560 4.740 0.008 0.000 0.191 43 N C 1.626 177.074 175.510 -0.103 0.000 1.037 43 N CA 0.899 53.798 53.050 -0.253 0.000 0.848 43 N CB -0.459 37.862 38.487 -0.275 0.000 1.021 43 N HN 0.082 nan 8.380 nan 0.000 0.422 44 F N 0.490 120.340 119.950 -0.167 0.000 2.126 44 F HA -0.112 4.419 4.527 0.007 0.000 0.299 44 F C 2.059 177.852 175.800 -0.010 0.000 1.096 44 F CA 1.161 59.139 58.000 -0.037 0.000 1.255 44 F CB -0.419 38.501 39.000 -0.133 0.000 0.997 44 F HN -0.064 nan 8.300 nan 0.000 0.479 45 V N 0.303 120.230 119.914 0.021 0.000 2.358 45 V HA -0.270 3.855 4.120 0.008 0.000 0.246 45 V C 2.705 178.682 176.094 -0.194 0.000 1.047 45 V CA 1.677 63.930 62.300 -0.078 0.000 1.035 45 V CB -1.479 30.345 31.823 0.003 0.000 0.658 45 V HN 0.472 nan 8.190 nan 0.000 0.452 46 A N -0.245 122.442 122.820 -0.221 0.000 1.933 46 A HA -0.135 4.190 4.320 0.008 0.000 0.218 46 A C 2.193 179.526 177.584 -0.417 0.000 1.175 46 A CA 1.660 53.516 52.037 -0.300 0.000 0.628 46 A CB -0.494 18.311 19.000 -0.325 0.000 0.814 46 A HN 0.512 nan 8.150 nan 0.000 0.444 47 L N -0.990 119.937 121.223 -0.494 0.000 2.156 47 L HA -0.128 4.217 4.340 0.008 0.000 0.208 47 L C 3.023 179.483 176.870 -0.683 0.000 1.095 47 L CA 0.838 55.219 54.840 -0.766 0.000 0.770 47 L CB -0.454 40.910 42.059 -1.158 0.000 0.914 47 L HN 0.432 nan 8.230 nan 0.000 0.439 48 A N 0.219 122.787 122.820 -0.418 0.000 1.898 48 A HA -0.191 4.134 4.320 0.008 0.000 0.216 48 A C 2.446 179.898 177.584 -0.219 0.000 1.181 48 A CA 2.062 53.993 52.037 -0.177 0.000 0.620 48 A CB -0.886 18.006 19.000 -0.181 0.000 0.819 48 A HN 0.489 nan 8.150 nan 0.000 0.442 49 T N -3.905 110.505 114.554 -0.240 0.000 2.951 49 T HA 0.292 4.647 4.350 0.008 0.000 0.268 49 T C 1.566 176.129 174.700 -0.228 0.000 1.073 49 T CA 1.329 63.308 62.100 -0.201 0.000 1.134 49 T CB -0.473 68.294 68.868 -0.168 0.000 0.884 49 T HN 1.761 nan 8.240 nan 0.000 0.479 50 G N 2.191 110.797 108.800 -0.323 0.000 2.143 50 G HA2 -0.341 3.623 3.960 0.008 0.000 0.248 50 G HA3 -0.341 3.623 3.960 0.008 0.000 0.248 50 G C 0.616 175.296 174.900 -0.367 0.000 0.991 50 G CA 0.634 45.512 45.100 -0.369 0.000 0.689 50 G HN 0.814 nan 8.290 nan 0.000 0.522 51 E N -0.218 119.776 120.200 -0.342 0.000 2.333 51 E HA -0.077 4.277 4.350 0.008 0.000 0.198 51 E C 1.644 178.035 176.600 -0.348 0.000 1.007 51 E CA 0.951 57.178 56.400 -0.287 0.000 0.845 51 E CB -0.104 29.460 29.700 -0.226 0.000 0.766 51 E HN 0.333 nan 8.360 nan 0.000 0.507 52 K N 0.144 120.211 120.400 -0.555 0.000 2.444 52 K HA 0.101 4.426 4.320 0.008 0.000 0.193 52 K C 1.161 177.404 176.600 -0.595 0.000 1.024 52 K CA 0.677 56.575 56.287 -0.649 0.000 1.077 52 K CB 0.745 32.629 32.500 -1.027 0.000 0.833 52 K HN 0.398 nan 8.250 nan 0.000 0.517 53 G N 1.612 110.138 108.800 -0.458 0.000 2.175 53 G HA2 -0.261 3.703 3.960 0.008 0.000 0.244 53 G HA3 -0.261 3.703 3.960 0.008 0.000 0.244 53 G C 0.004 174.833 174.900 -0.118 0.000 0.982 53 G CA 0.372 45.344 45.100 -0.213 0.000 0.641 53 G HN 0.370 nan 8.290 nan 0.000 0.527 54 F N -2.467 117.323 119.950 -0.266 0.000 2.686 54 F HA 0.865 5.396 4.527 0.007 0.000 0.311 54 F C 0.476 175.861 175.800 -0.691 0.000 1.128 54 F CA -0.547 57.199 58.000 -0.423 0.000 0.946 54 F CB 1.073 39.865 39.000 -0.347 0.000 1.336 54 F HN 1.183 nan 8.300 nan 0.000 0.457 55 G N 0.031 108.321 108.800 -0.850 0.000 2.368 55 G HA2 0.113 4.077 3.960 0.008 0.000 0.269 55 G HA3 0.113 4.077 3.960 0.008 0.000 0.269 55 G C -1.243 173.237 174.900 -0.701 0.000 1.291 55 G CA -0.449 44.029 45.100 -1.036 0.000 0.903 55 G HN 0.634 nan 8.290 nan 0.000 0.483 56 Y N 0.808 120.918 120.300 -0.318 0.000 2.395 56 Y HA 0.243 4.797 4.550 0.007 0.000 0.293 56 Y C 1.973 177.760 175.900 -0.188 0.000 1.123 56 Y CA 0.801 58.792 58.100 -0.182 0.000 1.227 56 Y CB -0.083 38.236 38.460 -0.234 0.000 1.012 56 Y HN 0.377 nan 8.280 nan 0.000 0.552 57 K N 1.657 122.026 120.400 -0.052 0.000 2.484 57 K HA -0.128 4.196 4.320 0.008 0.000 0.280 57 K C 0.424 177.014 176.600 -0.017 0.000 1.013 57 K CA 0.687 56.944 56.287 -0.050 0.000 1.029 57 K CB 0.053 32.517 32.500 -0.060 0.000 0.902 57 K HN 0.322 nan 8.250 nan 0.000 0.481 58 N N 0.608 119.307 118.700 -0.003 0.000 2.936 58 N HA -0.186 4.559 4.740 0.008 0.000 0.236 58 N C -0.708 174.826 175.510 0.040 0.000 0.930 58 N CA 1.173 54.236 53.050 0.022 0.000 0.966 58 N CB -1.065 37.435 38.487 0.023 0.000 1.090 58 N HN 0.430 nan 8.380 nan 0.000 0.592 59 S N 0.297 116.024 115.700 0.045 0.000 2.624 59 S HA 0.408 4.882 4.470 0.008 0.000 0.263 59 S C 0.627 175.234 174.600 0.013 0.000 1.287 59 S CA -0.107 58.130 58.200 0.063 0.000 0.990 59 S CB 1.473 64.760 63.200 0.145 0.000 0.950 59 S HN 0.133 nan 8.310 nan 0.000 0.561 60 K N 0.310 120.718 120.400 0.012 0.000 2.221 60 K HA 0.418 4.742 4.320 0.008 0.000 0.243 60 K C -1.282 175.284 176.600 -0.057 0.000 0.968 60 K CA -0.418 55.895 56.287 0.043 0.000 0.846 60 K CB 0.886 33.442 32.500 0.094 0.000 1.141 60 K HN 0.374 nan 8.250 nan 0.000 0.434 61 F N 3.858 123.833 119.950 0.041 0.000 2.464 61 F HA 0.065 4.595 4.527 0.006 0.000 0.353 61 F C 1.646 177.434 175.800 -0.020 0.000 1.191 61 F CA 0.001 57.990 58.000 -0.019 0.000 1.147 61 F CB 0.200 39.198 39.000 -0.003 0.000 1.294 61 F HN 0.634 nan 8.300 nan 0.000 0.583 62 H N 1.568 120.659 119.070 0.035 0.000 2.548 62 H HA 0.231 4.790 4.556 0.006 0.000 0.265 62 H C 0.384 175.735 175.328 0.039 0.000 0.969 62 H CA -0.047 56.018 56.048 0.028 0.000 1.155 62 H CB 0.318 30.070 29.762 -0.017 0.000 1.394 62 H HN 0.447 nan 8.280 nan 0.000 0.570 63 R N 0.755 121.007 120.500 -0.412 0.000 2.564 63 R HA 0.487 4.832 4.340 0.008 0.000 0.284 63 R C -2.180 174.050 176.300 -0.118 0.000 1.031 63 R CA -0.614 55.350 56.100 -0.227 0.000 0.904 63 R CB 2.046 32.162 30.300 -0.305 0.000 1.199 63 R HN 0.014 nan 8.270 nan 0.000 0.443 64 V N 6.400 126.290 119.914 -0.039 0.000 2.577 64 V HA 0.526 4.651 4.120 0.008 0.000 0.303 64 V C -0.639 175.460 176.094 0.009 0.000 1.042 64 V CA -0.569 61.722 62.300 -0.015 0.000 0.872 64 V CB 1.915 33.743 31.823 0.008 0.000 0.998 64 V HN 0.705 nan 8.190 nan 0.000 0.423 65 I N 4.212 124.792 120.570 0.016 0.000 2.448 65 I HA 0.395 4.569 4.170 0.008 0.000 0.281 65 I C 0.120 176.316 176.117 0.132 0.000 1.027 65 I CA -0.681 60.681 61.300 0.102 0.000 1.111 65 I CB 1.651 39.784 38.000 0.222 0.000 1.236 65 I HN 0.526 nan 8.210 nan 0.000 0.452 66 K N 5.800 126.262 120.400 0.104 0.000 2.524 66 K HA -0.053 4.272 4.320 0.008 0.000 0.279 66 K C 0.130 176.818 176.600 0.147 0.000 0.993 66 K CA 0.728 57.076 56.287 0.101 0.000 1.030 66 K CB 0.291 32.833 32.500 0.070 0.000 0.891 66 K HN 0.621 nan 8.250 nan 0.000 0.488 67 D N 2.007 122.497 120.400 0.151 0.000 2.981 67 D HA -0.243 4.402 4.640 0.008 0.000 0.223 67 D C -0.269 176.213 176.300 0.303 0.000 1.151 67 D CA 1.184 55.291 54.000 0.178 0.000 0.827 67 D CB -0.941 39.934 40.800 0.124 0.000 1.101 67 D HN 0.444 nan 8.370 nan 0.000 0.426 68 F N -0.110 119.906 119.950 0.109 0.000 1.855 68 F HA 0.426 4.958 4.527 0.007 0.000 0.228 68 F C -0.399 175.477 175.800 0.126 0.000 1.236 68 F CA 1.047 59.131 58.000 0.141 0.000 1.308 68 F CB 0.091 39.168 39.000 0.130 0.000 1.877 68 F HN -0.037 nan 8.300 nan 0.000 0.272 69 M N 1.429 120.935 119.600 -0.156 0.000 2.895 69 M HA 0.503 4.988 4.480 0.008 0.000 0.271 69 M C -1.840 174.377 176.300 -0.138 0.000 1.174 69 M CA -0.879 54.283 55.300 -0.229 0.000 0.816 69 M CB 2.004 34.275 32.600 -0.548 0.000 1.647 69 M HN 0.232 nan 8.290 nan 0.000 0.506 70 I N -1.107 119.458 120.570 -0.007 0.000 2.569 70 I HA 0.848 5.023 4.170 0.008 0.000 0.296 70 I C -1.332 174.901 176.117 0.193 0.000 1.028 70 I CA -0.569 60.764 61.300 0.055 0.000 1.082 70 I CB 2.142 40.136 38.000 -0.010 0.000 1.264 70 I HN 0.961 nan 8.210 nan 0.000 0.429 71 Q N 3.676 123.559 119.800 0.138 0.000 2.347 71 Q HA 0.765 5.109 4.340 0.008 0.000 0.271 71 Q C -1.096 174.690 176.000 -0.356 0.000 1.064 71 Q CA -0.645 55.105 55.803 -0.088 0.000 0.800 71 Q CB 2.583 31.177 28.738 -0.240 0.000 1.304 71 Q HN 1.103 nan 8.270 nan 0.000 0.438 72 G N -0.118 108.194 108.800 -0.814 0.000 2.846 72 G HA2 0.574 4.538 3.960 0.008 0.000 0.299 72 G HA3 0.574 4.538 3.960 0.008 0.000 0.299 72 G C 0.163 174.549 174.900 -0.857 0.000 1.242 72 G CA -0.117 44.386 45.100 -0.996 0.000 0.800 72 G HN 1.213 nan 8.290 nan 0.000 0.538 73 G N -0.628 107.861 108.800 -0.517 0.000 2.159 73 G HA2 -0.202 3.763 3.960 0.008 0.000 0.256 73 G HA3 -0.202 3.763 3.960 0.008 0.000 0.256 73 G C 0.115 175.164 174.900 0.248 0.000 0.977 73 G CA 0.784 45.977 45.100 0.155 0.000 0.652 73 G HN 0.926 nan 8.290 nan 0.000 0.531 74 D N 0.661 121.082 120.400 0.034 0.000 2.494 74 D HA 0.440 5.085 4.640 0.008 0.000 0.217 74 D C 1.399 177.656 176.300 -0.072 0.000 1.153 74 D CA -1.019 52.910 54.000 -0.119 0.000 0.954 74 D CB -0.680 39.970 40.800 -0.250 0.000 1.034 74 D HN 0.333 nan 8.370 nan 0.000 0.518 75 F N 1.077 121.053 119.950 0.044 0.000 2.797 75 F HA 0.168 4.699 4.527 0.007 0.000 0.302 75 F C 1.616 177.410 175.800 -0.010 0.000 1.130 75 F CA 0.275 58.294 58.000 0.032 0.000 1.387 75 F CB -0.422 38.622 39.000 0.073 0.000 1.107 75 F HN 0.173 nan 8.300 nan 0.000 0.577 76 T N -3.647 110.775 114.554 -0.220 0.000 2.990 76 T HA 0.302 4.656 4.350 0.008 0.000 0.249 76 T C 1.661 176.300 174.700 -0.102 0.000 1.039 76 T CA -0.102 61.917 62.100 -0.136 0.000 1.036 76 T CB 0.159 68.880 68.868 -0.245 0.000 0.994 76 T HN 0.195 nan 8.240 nan 0.000 0.489 77 R N 0.214 120.632 120.500 -0.135 0.000 2.568 77 R HA 0.388 4.732 4.340 0.008 0.000 0.254 77 R C 1.670 177.897 176.300 -0.121 0.000 0.925 77 R CA 0.653 56.682 56.100 -0.118 0.000 1.025 77 R CB 0.004 30.220 30.300 -0.139 0.000 1.428 77 R HN 0.506 nan 8.270 nan 0.000 0.573 78 G N 3.204 111.916 108.800 -0.146 0.000 2.225 78 G HA2 -0.291 3.674 3.960 0.008 0.000 0.267 78 G HA3 -0.291 3.674 3.960 0.008 0.000 0.267 78 G C 0.019 174.783 174.900 -0.228 0.000 1.024 78 G CA 1.196 46.217 45.100 -0.132 0.000 0.784 78 G HN 0.497 nan 8.290 nan 0.000 0.507 79 D N -2.911 117.232 120.400 -0.429 0.000 2.530 79 D HA 0.385 5.030 4.640 0.008 0.000 0.253 79 D C 1.473 177.401 176.300 -0.620 0.000 1.338 79 D CA 0.889 54.628 54.000 -0.435 0.000 0.806 79 D CB -0.443 40.266 40.800 -0.152 0.000 1.160 79 D HN 1.452 nan 8.370 nan 0.000 0.514 80 G N 0.343 108.625 108.800 -0.862 0.000 2.195 80 G HA2 -0.306 3.658 3.960 0.008 0.000 0.224 80 G HA3 -0.306 3.658 3.960 0.008 0.000 0.224 80 G C 1.086 175.892 174.900 -0.156 0.000 0.990 80 G CA 0.676 45.551 45.100 -0.375 0.000 0.639 80 G HN 0.675 nan 8.290 nan 0.000 0.514 81 T N -1.569 112.880 114.554 -0.175 0.000 3.060 81 T HA 0.569 4.924 4.350 0.008 0.000 0.249 81 T C 1.365 175.991 174.700 -0.123 0.000 1.079 81 T CA 1.257 63.291 62.100 -0.109 0.000 1.013 81 T CB 1.085 69.900 68.868 -0.089 0.000 0.975 81 T HN 1.327 nan 8.240 nan 0.000 0.518 82 G N -0.133 108.562 108.800 -0.175 0.000 3.122 82 G HA2 0.655 4.620 3.960 0.008 0.000 0.180 82 G HA3 0.655 4.620 3.960 0.008 0.000 0.180 82 G C 0.216 174.952 174.900 -0.274 0.000 1.279 82 G CA -0.425 44.546 45.100 -0.215 0.000 0.987 82 G HN 1.027 nan 8.290 nan 0.000 0.589 83 G N -1.128 107.384 108.800 -0.481 0.000 2.746 83 G HA2 0.396 4.361 3.960 0.008 0.000 0.685 83 G HA3 0.396 4.361 3.960 0.008 0.000 0.685 83 G C -0.449 174.202 174.900 -0.414 0.000 1.350 83 G CA 0.325 44.987 45.100 -0.731 0.000 0.837 83 G HN 1.500 nan 8.290 nan 0.000 0.564 84 K N -1.503 118.715 120.400 -0.303 0.000 2.575 84 K HA 0.797 5.122 4.320 0.008 0.000 0.279 84 K C 0.206 176.914 176.600 0.179 0.000 0.969 84 K CA -0.216 56.050 56.287 -0.036 0.000 0.868 84 K CB 1.429 33.853 32.500 -0.125 0.000 1.457 84 K HN 1.631 nan 8.250 nan 0.000 0.426 85 S N 0.685 116.506 115.700 0.201 0.000 2.713 85 S HA 0.273 4.747 4.470 0.008 0.000 0.277 85 S C 1.399 176.043 174.600 0.074 0.000 1.168 85 S CA -0.559 57.752 58.200 0.184 0.000 0.994 85 S CB 0.180 63.547 63.200 0.279 0.000 1.054 85 S HN 0.832 nan 8.310 nan 0.000 0.555 86 I N -2.261 118.162 120.570 -0.245 0.000 3.291 86 I HA 0.147 4.321 4.170 0.008 0.000 0.279 86 I C 0.580 176.460 176.117 -0.396 0.000 1.294 86 I CA 0.576 61.676 61.300 -0.333 0.000 1.428 86 I CB -0.450 37.199 38.000 -0.586 0.000 1.070 86 I HN 0.558 nan 8.210 nan 0.000 0.478 87 Y N 2.210 122.475 120.300 -0.059 0.000 2.458 87 Y HA 0.614 5.168 4.550 0.008 0.000 0.256 87 Y C 1.293 177.207 175.900 0.023 0.000 1.159 87 Y CA -0.137 57.932 58.100 -0.053 0.000 1.261 87 Y CB 0.156 38.537 38.460 -0.132 0.000 1.119 87 Y HN 0.359 nan 8.280 nan 0.000 0.524 88 G N -0.481 108.414 108.800 0.158 0.000 2.346 88 G HA2 -0.110 3.854 3.960 0.008 0.000 0.294 88 G HA3 -0.110 3.854 3.960 0.008 0.000 0.294 88 G C 0.119 175.094 174.900 0.124 0.000 1.294 88 G CA -0.521 44.655 45.100 0.125 0.000 0.962 88 G HN -0.145 nan 8.290 nan 0.000 0.508 89 E N 0.100 120.350 120.200 0.084 0.000 2.049 89 E HA -0.105 4.249 4.350 0.008 0.000 0.198 89 E C 1.166 177.842 176.600 0.125 0.000 1.007 89 E CA 1.360 57.797 56.400 0.061 0.000 0.809 89 E CB -0.045 29.672 29.700 0.029 0.000 0.749 89 E HN 0.410 nan 8.360 nan 0.000 0.450 90 R N -0.885 119.718 120.500 0.171 0.000 2.855 90 R HA 0.490 4.834 4.340 0.008 0.000 0.266 90 R C -0.386 176.122 176.300 0.346 0.000 1.034 90 R CA -0.785 55.449 56.100 0.224 0.000 0.944 90 R CB 1.271 31.629 30.300 0.096 0.000 1.219 90 R HN 0.013 nan 8.270 nan 0.000 0.474 91 F N -1.609 118.401 119.950 0.099 0.000 2.626 91 F HA 0.736 5.267 4.527 0.007 0.000 0.311 91 F C -2.927 172.887 175.800 0.025 0.000 1.088 91 F CA -2.996 55.044 58.000 0.067 0.000 0.949 91 F CB 0.994 40.063 39.000 0.114 0.000 1.322 91 F HN 0.191 nan 8.300 nan 0.000 0.461 92 P HA 0.112 nan 4.420 nan 0.000 0.272 92 P C -0.983 176.191 177.300 -0.209 0.000 1.230 92 P CA -0.113 62.934 63.100 -0.089 0.000 0.788 92 P CB 0.523 32.215 31.700 -0.014 0.000 0.949 93 D N 1.497 121.784 120.400 -0.188 0.000 2.412 93 D HA -0.063 4.582 4.640 0.008 0.000 0.257 93 D C 1.164 177.304 176.300 -0.267 0.000 1.217 93 D CA 0.492 54.327 54.000 -0.275 0.000 0.897 93 D CB 0.497 41.152 40.800 -0.242 0.000 1.132 93 D HN 0.518 nan 8.370 nan 0.000 0.493 94 E N 2.702 122.760 120.200 -0.236 0.000 2.015 94 E HA -0.202 4.152 4.350 0.008 0.000 0.191 94 E C 0.115 176.587 176.600 -0.214 0.000 0.991 94 E CA 1.029 57.343 56.400 -0.142 0.000 0.802 94 E CB 0.333 30.012 29.700 -0.033 0.000 0.759 94 E HN 0.655 nan 8.360 nan 0.000 0.447 95 N N -2.930 115.557 118.700 -0.354 0.000 3.227 95 N HA 0.121 4.865 4.740 0.008 0.000 0.241 95 N C -1.375 173.784 175.510 -0.585 0.000 1.480 95 N CA -0.666 52.167 53.050 -0.362 0.000 0.886 95 N CB 0.049 38.468 38.487 -0.113 0.000 1.406 95 N HN -0.052 nan 8.380 nan 0.000 0.514 96 F N -0.150 119.812 119.950 0.020 0.000 2.908 96 F HA 0.501 5.032 4.527 0.007 0.000 0.328 96 F C 1.356 177.152 175.800 -0.008 0.000 1.211 96 F CA -0.657 57.348 58.000 0.009 0.000 1.291 96 F CB 0.511 39.517 39.000 0.009 0.000 0.962 96 F HN 0.434 nan 8.300 nan 0.000 0.505 97 K N 0.292 120.745 120.400 0.087 0.000 2.103 97 K HA -0.035 4.290 4.320 0.008 0.000 0.207 97 K C 0.534 177.161 176.600 0.046 0.000 1.048 97 K CA 1.046 57.370 56.287 0.061 0.000 0.930 97 K CB 0.097 32.619 32.500 0.036 0.000 0.716 97 K HN 0.283 nan 8.250 nan 0.000 0.444 98 L N 1.364 122.605 121.223 0.029 0.000 2.325 98 L HA 0.252 4.597 4.340 0.008 0.000 0.279 98 L C 0.015 176.724 176.870 -0.268 0.000 1.054 98 L CA -0.656 54.164 54.840 -0.034 0.000 0.804 98 L CB 1.450 43.539 42.059 0.050 0.000 1.200 98 L HN -0.031 nan 8.230 nan 0.000 0.436 99 K N 0.162 120.091 120.400 -0.784 0.000 2.211 99 K HA 0.407 4.732 4.320 0.008 0.000 0.237 99 K C -0.895 174.970 176.600 -1.225 0.000 1.002 99 K CA -0.993 54.712 56.287 -0.969 0.000 0.885 99 K CB 1.031 32.880 32.500 -1.086 0.000 1.136 99 K HN 0.431 nan 8.250 nan 0.000 0.448 100 H N 1.488 120.151 119.070 -0.677 0.000 2.982 100 H HA 0.063 4.623 4.556 0.007 0.000 0.261 100 H C -0.087 174.876 175.328 -0.610 0.000 1.603 100 H CA 0.048 55.798 56.048 -0.496 0.000 1.398 100 H CB -0.494 29.127 29.762 -0.235 0.000 1.693 100 H HN 0.520 nan 8.280 nan 0.000 0.535 101 Y N 0.867 120.677 120.300 -0.818 0.000 2.439 101 Y HA 0.069 4.624 4.550 0.008 0.000 0.292 101 Y C 1.801 177.524 175.900 -0.294 0.000 1.130 101 Y CA 0.891 58.602 58.100 -0.647 0.000 1.254 101 Y CB 0.472 38.364 38.460 -0.947 0.000 1.000 101 Y HN 0.678 nan 8.280 nan 0.000 0.554 102 G N -1.873 106.908 108.800 -0.032 0.000 2.364 102 G HA2 0.282 4.247 3.960 0.008 0.000 0.286 102 G HA3 0.282 4.247 3.960 0.008 0.000 0.286 102 G C -3.139 171.977 174.900 0.361 0.000 1.241 102 G CA -1.158 44.060 45.100 0.197 0.000 0.887 102 G HN -0.351 nan 8.290 nan 0.000 0.484 103 P HA 0.408 nan 4.420 nan 0.000 0.271 103 P C 0.788 178.279 177.300 0.317 0.000 1.216 103 P CA 1.605 64.871 63.100 0.276 0.000 0.776 103 P CB 1.098 32.908 31.700 0.185 0.000 0.881 104 G N 0.053 108.989 108.800 0.226 0.000 2.141 104 G HA2 -0.193 3.771 3.960 0.008 0.000 0.231 104 G HA3 -0.193 3.771 3.960 0.008 0.000 0.231 104 G C -0.657 174.215 174.900 -0.047 0.000 0.984 104 G CA -0.690 44.454 45.100 0.073 0.000 0.660 104 G HN 0.344 nan 8.290 nan 0.000 0.525 105 W N -0.122 121.194 121.300 0.026 0.000 2.376 105 W HA 0.613 5.277 4.660 0.007 0.000 0.322 105 W C 0.357 176.748 176.519 -0.213 0.000 1.160 105 W CA -0.651 56.660 57.345 -0.057 0.000 1.218 105 W CB 1.459 30.908 29.460 -0.018 0.000 1.205 105 W HN 0.152 nan 8.180 nan 0.000 0.559 106 V N 2.848 122.584 119.914 -0.296 0.000 2.459 106 V HA 0.667 4.791 4.120 0.008 0.000 0.295 106 V C -0.185 175.375 176.094 -0.890 0.000 1.029 106 V CA -0.844 61.046 62.300 -0.684 0.000 0.874 106 V CB 1.193 32.338 31.823 -1.129 0.000 0.985 106 V HN 0.501 nan 8.190 nan 0.000 0.438 107 S N 4.261 119.498 115.700 -0.771 0.000 2.556 107 S HA 0.700 5.174 4.470 0.008 0.000 0.271 107 S C -0.932 173.632 174.600 -0.061 0.000 1.135 107 S CA -0.770 57.148 58.200 -0.470 0.000 0.858 107 S CB 1.659 64.480 63.200 -0.631 0.000 1.114 107 S HN 0.535 nan 8.310 nan 0.000 0.468 108 M N 3.249 123.081 119.600 0.388 0.000 2.185 108 M HA 0.414 4.899 4.480 0.008 0.000 0.357 108 M C 0.594 177.289 176.300 0.658 0.000 1.260 108 M CA -0.405 55.184 55.300 0.482 0.000 1.124 108 M CB 0.314 33.099 32.600 0.309 0.000 1.600 108 M HN 0.807 nan 8.290 nan 0.000 0.467 109 A N 5.309 128.496 122.820 0.612 0.000 2.366 109 A HA 0.551 4.876 4.320 0.008 0.000 0.249 109 A C 0.282 178.103 177.584 0.395 0.000 1.084 109 A CA -0.371 52.005 52.037 0.566 0.000 0.794 109 A CB 0.303 19.521 19.000 0.364 0.000 1.034 109 A HN 1.004 nan 8.150 nan 0.000 0.491 110 N N -1.329 117.584 118.700 0.355 0.000 2.934 110 N HA 0.558 5.303 4.740 0.008 0.000 0.253 110 N C -0.821 174.767 175.510 0.130 0.000 1.466 110 N CA -0.236 52.909 53.050 0.159 0.000 0.858 110 N CB 1.694 40.200 38.487 0.031 0.000 1.459 110 N HN 0.676 nan 8.380 nan 0.000 0.532 111 A N -0.293 122.567 122.820 0.066 0.000 2.812 111 A HA 0.702 5.026 4.320 0.008 0.000 0.294 111 A C 0.598 178.199 177.584 0.029 0.000 1.014 111 A CA 0.187 52.257 52.037 0.054 0.000 1.024 111 A CB -0.760 18.266 19.000 0.043 0.000 1.162 111 A HN 1.406 nan 8.150 nan 0.000 0.511 112 G N -0.101 108.706 108.800 0.011 0.000 2.353 112 G HA2 0.061 4.026 3.960 0.008 0.000 0.615 112 G HA3 0.061 4.026 3.960 0.008 0.000 0.615 112 G C -0.411 174.482 174.900 -0.012 0.000 1.280 112 G CA -0.500 44.599 45.100 -0.002 0.000 1.000 112 G HN 0.607 nan 8.290 nan 0.000 0.516 113 K N 0.525 120.925 120.400 -0.000 0.000 2.489 113 K HA 0.319 4.643 4.320 0.008 0.000 0.278 113 K C 0.083 176.686 176.600 0.005 0.000 1.000 113 K CA 0.939 57.237 56.287 0.019 0.000 1.012 113 K CB 0.019 32.536 32.500 0.030 0.000 0.903 113 K HN 0.602 nan 8.250 nan 0.000 0.485 114 D N 2.202 122.597 120.400 -0.008 0.000 2.723 114 D HA -0.140 4.505 4.640 0.008 0.000 0.236 114 D C -0.289 175.978 176.300 -0.056 0.000 1.138 114 D CA 1.684 55.657 54.000 -0.046 0.000 0.676 114 D CB -1.400 39.391 40.800 -0.015 0.000 1.069 114 D HN 0.742 nan 8.370 nan 0.000 0.430 115 T N -2.545 111.966 114.554 -0.070 0.000 3.584 115 T HA 0.150 4.505 4.350 0.008 0.000 0.259 115 T C 0.103 174.760 174.700 -0.072 0.000 1.009 115 T CA -0.748 61.324 62.100 -0.045 0.000 1.103 115 T CB 0.185 69.051 68.868 -0.004 0.000 1.099 115 T HN -0.021 nan 8.240 nan 0.000 0.539 116 N N 0.940 119.500 118.700 -0.234 0.000 2.520 116 N HA 0.445 5.189 4.740 0.008 0.000 0.273 116 N C 0.706 176.186 175.510 -0.051 0.000 1.155 116 N CA 0.182 53.055 53.050 -0.295 0.000 0.967 116 N CB 1.800 39.749 38.487 -0.897 0.000 1.092 116 N HN 0.619 nan 8.380 nan 0.000 0.457 117 G N 0.355 109.251 108.800 0.160 0.000 3.069 117 G HA2 0.052 4.017 3.960 0.008 0.000 0.205 117 G HA3 0.052 4.017 3.960 0.008 0.000 0.205 117 G C 0.700 175.836 174.900 0.393 0.000 1.771 117 G CA 0.027 45.297 45.100 0.283 0.000 0.739 117 G HN 0.522 nan 8.290 nan 0.000 0.784 118 S N -0.814 115.085 115.700 0.332 0.000 2.520 118 S HA 0.250 4.725 4.470 0.008 0.000 0.219 118 S C 0.746 175.723 174.600 0.628 0.000 1.028 118 S CA -0.120 58.383 58.200 0.504 0.000 0.921 118 S CB 0.089 63.605 63.200 0.526 0.000 0.844 118 S HN 0.416 nan 8.310 nan 0.000 0.495 119 Q N 1.344 121.375 119.800 0.385 0.000 2.332 119 Q HA 0.505 4.849 4.340 0.008 0.000 0.263 119 Q C -0.821 175.430 176.000 0.418 0.000 0.979 119 Q CA -0.127 55.849 55.803 0.288 0.000 0.885 119 Q CB 0.551 29.390 28.738 0.168 0.000 1.218 119 Q HN 0.662 nan 8.270 nan 0.000 0.405 120 F N -0.052 120.085 119.950 0.312 0.000 2.664 120 F HA 0.788 5.321 4.527 0.009 0.000 0.317 120 F C -1.259 174.728 175.800 0.312 0.000 1.108 120 F CA -1.746 56.441 58.000 0.311 0.000 0.957 120 F CB 1.078 40.264 39.000 0.311 0.000 1.365 120 F HN 0.414 nan 8.300 nan 0.000 0.475 121 F N -0.064 120.068 119.950 0.304 0.000 2.599 121 F HA 0.855 5.387 4.527 0.007 0.000 0.311 121 F C -1.754 174.190 175.800 0.239 0.000 1.076 121 F CA -1.883 56.210 58.000 0.155 0.000 0.937 121 F CB 1.542 40.513 39.000 -0.049 0.000 1.282 121 F HN 0.460 nan 8.300 nan 0.000 0.460 122 I N 2.567 123.344 120.570 0.346 0.000 2.355 122 I HA 0.313 4.488 4.170 0.008 0.000 0.288 122 I C 0.042 176.295 176.117 0.227 0.000 0.999 122 I CA -0.812 60.620 61.300 0.220 0.000 1.163 122 I CB 2.124 40.306 38.000 0.304 0.000 1.316 122 I HN 0.864 nan 8.210 nan 0.000 0.454 123 T N 0.663 115.353 114.554 0.227 0.000 2.918 123 T HA 0.161 4.516 4.350 0.008 0.000 0.302 123 T C 0.917 175.738 174.700 0.202 0.000 1.045 123 T CA -0.158 62.096 62.100 0.257 0.000 1.114 123 T CB 1.187 70.240 68.868 0.308 0.000 0.965 123 T HN 0.781 nan 8.240 nan 0.000 0.540 124 T N -1.480 113.189 114.554 0.192 0.000 3.040 124 T HA 0.422 4.777 4.350 0.008 0.000 0.266 124 T C 0.526 175.335 174.700 0.183 0.000 1.005 124 T CA 0.152 62.349 62.100 0.162 0.000 0.906 124 T CB -0.447 68.495 68.868 0.124 0.000 1.082 124 T HN 1.052 nan 8.240 nan 0.000 0.531 125 V N -2.503 117.545 119.914 0.224 0.000 3.182 125 V HA 0.633 4.757 4.120 0.008 0.000 0.308 125 V C -0.713 175.501 176.094 0.200 0.000 1.240 125 V CA -1.896 60.531 62.300 0.211 0.000 1.063 125 V CB 1.819 33.781 31.823 0.232 0.000 1.076 125 V HN 0.167 nan 8.190 nan 0.000 0.446 126 K N 1.352 121.851 120.400 0.164 0.000 2.416 126 K HA 0.363 4.687 4.320 0.008 0.000 0.283 126 K C 0.183 176.818 176.600 0.058 0.000 1.037 126 K CA 0.761 57.112 56.287 0.107 0.000 0.995 126 K CB 0.558 33.114 32.500 0.094 0.000 0.938 126 K HN 1.137 nan 8.250 nan 0.000 0.475 127 T N 1.604 116.083 114.554 -0.125 0.000 3.444 127 T HA 0.348 4.702 4.350 0.008 0.000 0.265 127 T C 0.828 175.110 174.700 -0.697 0.000 1.537 127 T CA -0.449 61.241 62.100 -0.683 0.000 1.530 127 T CB 1.140 69.533 68.868 -0.791 0.000 0.958 127 T HN 0.497 nan 8.240 nan 0.000 0.684 128 A N 1.369 124.044 122.820 -0.242 0.000 2.070 128 A HA 0.037 4.362 4.320 0.008 0.000 0.220 128 A C 1.713 179.246 177.584 -0.086 0.000 1.159 128 A CA 1.047 53.018 52.037 -0.111 0.000 0.656 128 A CB -1.019 17.994 19.000 0.022 0.000 0.800 128 A HN 1.063 nan 8.150 nan 0.000 0.453 129 W N -0.681 120.570 121.300 -0.081 0.000 2.611 129 W HA 0.135 4.799 4.660 0.006 0.000 0.251 129 W C 0.861 177.333 176.519 -0.077 0.000 1.265 129 W CA 0.593 57.888 57.345 -0.083 0.000 1.295 129 W CB -0.526 28.873 29.460 -0.102 0.000 1.129 129 W HN 0.139 nan 8.180 nan 0.000 0.630 130 L N 0.972 121.834 121.223 -0.602 0.000 2.567 130 L HA 0.111 4.455 4.340 0.008 0.000 0.225 130 L C 0.321 177.136 176.870 -0.090 0.000 1.119 130 L CA -0.134 54.463 54.840 -0.404 0.000 0.871 130 L CB -0.806 40.750 42.059 -0.838 0.000 1.036 130 L HN -0.233 nan 8.230 nan 0.000 0.459 131 D N 1.362 121.732 120.400 -0.050 0.000 2.493 131 D HA 0.207 4.852 4.640 0.008 0.000 0.240 131 D C 1.319 177.583 176.300 -0.059 0.000 1.142 131 D CA 1.396 55.443 54.000 0.078 0.000 0.872 131 D CB 1.017 41.811 40.800 -0.009 0.000 1.173 131 D HN 0.276 nan 8.370 nan 0.000 0.467 132 G N 2.120 110.832 108.800 -0.147 0.000 2.179 132 G HA2 -0.387 3.578 3.960 0.008 0.000 0.260 132 G HA3 -0.387 3.578 3.960 0.008 0.000 0.260 132 G C 1.070 175.226 174.900 -1.240 0.000 0.977 132 G CA 0.740 45.446 45.100 -0.656 0.000 0.641 132 G HN 0.526 nan 8.290 nan 0.000 0.533 133 K N -0.795 119.288 120.400 -0.528 0.000 2.424 133 K HA 0.250 4.574 4.320 0.008 0.000 0.198 133 K C 0.577 177.127 176.600 -0.083 0.000 1.190 133 K CA 0.096 56.181 56.287 -0.336 0.000 0.935 133 K CB 0.478 32.922 32.500 -0.092 0.000 1.087 133 K HN 0.504 nan 8.250 nan 0.000 0.524 134 H N 0.426 119.716 119.070 0.366 0.000 2.495 134 H HA 0.272 4.833 4.556 0.007 0.000 0.348 134 H C -0.869 174.792 175.328 0.555 0.000 1.113 134 H CA -0.796 55.565 56.048 0.520 0.000 1.195 134 H CB 2.061 32.186 29.762 0.604 0.000 1.521 134 H HN -0.229 nan 8.280 nan 0.000 0.509 135 V N 4.570 124.747 119.914 0.438 0.000 2.427 135 V HA 0.017 4.142 4.120 0.008 0.000 0.268 135 V C 0.491 176.732 176.094 0.244 0.000 1.046 135 V CA -0.409 62.020 62.300 0.216 0.000 0.970 135 V CB 0.813 32.644 31.823 0.014 0.000 1.001 135 V HN 0.412 nan 8.190 nan 0.000 0.476 136 V N 7.024 127.002 119.914 0.107 0.000 2.498 136 V HA 0.321 4.446 4.120 0.008 0.000 0.279 136 V C 0.442 176.661 176.094 0.209 0.000 1.048 136 V CA 0.083 62.384 62.300 0.001 0.000 0.967 136 V CB 0.885 32.588 31.823 -0.200 0.000 0.988 136 V HN 0.942 nan 8.190 nan 0.000 0.473 137 F N 1.656 121.650 119.950 0.072 0.000 2.974 137 F HA 0.794 5.325 4.527 0.007 0.000 0.357 137 F C 0.415 176.154 175.800 -0.102 0.000 1.114 137 F CA 0.039 58.091 58.000 0.086 0.000 1.099 137 F CB 0.165 39.138 39.000 -0.046 0.000 1.205 137 F HN 0.580 nan 8.300 nan 0.000 0.535 138 G N 0.684 109.084 108.800 -0.667 0.000 2.600 138 G HA2 0.529 4.493 3.960 0.008 0.000 0.293 138 G HA3 0.529 4.493 3.960 0.008 0.000 0.293 138 G C -2.327 172.166 174.900 -0.678 0.000 1.408 138 G CA -1.014 43.501 45.100 -0.976 0.000 0.782 138 G HN 0.213 nan 8.290 nan 0.000 0.482 139 K N -0.047 119.909 120.400 -0.739 0.000 2.523 139 K HA 0.519 4.844 4.320 0.008 0.000 0.257 139 K C -0.816 175.559 176.600 -0.375 0.000 0.932 139 K CA -0.657 55.205 56.287 -0.709 0.000 0.812 139 K CB 2.721 34.548 32.500 -1.121 0.000 1.326 139 K HN 0.360 nan 8.250 nan 0.000 0.433 140 V N 6.029 125.790 119.914 -0.254 0.000 2.493 140 V HA -0.009 4.116 4.120 0.008 0.000 0.292 140 V C 1.263 177.227 176.094 -0.216 0.000 1.016 140 V CA 0.466 62.633 62.300 -0.221 0.000 1.097 140 V CB 0.531 32.249 31.823 -0.175 0.000 0.947 140 V HN 0.757 nan 8.190 nan 0.000 0.479 141 L N 3.475 124.578 121.223 -0.199 0.000 2.425 141 L HA 0.359 4.703 4.340 0.008 0.000 0.215 141 L C 0.754 177.563 176.870 -0.102 0.000 1.065 141 L CA 0.618 55.392 54.840 -0.110 0.000 0.842 141 L CB 0.212 42.246 42.059 -0.041 0.000 1.033 141 L HN 0.643 nan 8.230 nan 0.000 0.474 142 E N -1.024 119.086 120.200 -0.150 0.000 2.383 142 E HA 0.456 4.811 4.350 0.008 0.000 0.275 142 E C -0.236 176.268 176.600 -0.160 0.000 0.918 142 E CA -0.087 56.238 56.400 -0.125 0.000 0.764 142 E CB 2.179 31.818 29.700 -0.102 0.000 1.252 142 E HN 0.070 nan 8.360 nan 0.000 0.449 143 G N 1.448 110.181 108.800 -0.112 0.000 2.137 143 G HA2 -0.302 3.663 3.960 0.008 0.000 0.237 143 G HA3 -0.302 3.663 3.960 0.008 0.000 0.237 143 G C 0.624 175.464 174.900 -0.100 0.000 1.002 143 G CA 0.546 45.582 45.100 -0.106 0.000 0.702 143 G HN 0.477 nan 8.290 nan 0.000 0.515 144 M N 1.217 120.768 119.600 -0.082 0.000 2.213 144 M HA 0.009 4.494 4.480 0.008 0.000 0.263 144 M C 2.549 178.830 176.300 -0.032 0.000 1.062 144 M CA 2.454 57.722 55.300 -0.053 0.000 1.105 144 M CB -0.285 32.297 32.600 -0.030 0.000 1.385 144 M HN 0.526 nan 8.290 nan 0.000 0.417 145 E N -0.900 119.282 120.200 -0.030 0.000 2.118 145 E HA -0.152 4.202 4.350 0.008 0.000 0.195 145 E C 1.809 178.395 176.600 -0.023 0.000 0.992 145 E CA 1.901 58.289 56.400 -0.019 0.000 0.804 145 E CB -1.167 28.523 29.700 -0.017 0.000 0.741 145 E HN 0.442 nan 8.360 nan 0.000 0.458 146 V N 1.798 121.691 119.914 -0.034 0.000 2.323 146 V HA -0.205 3.919 4.120 0.008 0.000 0.244 146 V C 2.791 178.856 176.094 -0.049 0.000 1.041 146 V CA 1.432 63.712 62.300 -0.034 0.000 1.025 146 V CB -0.504 31.301 31.823 -0.031 0.000 0.656 146 V HN 0.086 nan 8.190 nan 0.000 0.451 147 V N 0.062 119.942 119.914 -0.057 0.000 2.317 147 V HA -0.349 3.776 4.120 0.008 0.000 0.251 147 V C 2.657 178.725 176.094 -0.043 0.000 1.065 147 V CA 2.413 64.675 62.300 -0.062 0.000 1.049 147 V CB -0.831 30.976 31.823 -0.028 0.000 0.651 147 V HN 0.421 nan 8.190 nan 0.000 0.450 148 R N 0.076 120.565 120.500 -0.019 0.000 2.096 148 R HA -0.115 4.229 4.340 0.008 0.000 0.235 148 R C 2.299 178.594 176.300 -0.009 0.000 1.127 148 R CA 1.343 57.441 56.100 -0.003 0.000 0.968 148 R CB -0.362 29.942 30.300 0.007 0.000 0.861 148 R HN 0.545 nan 8.270 nan 0.000 0.440 149 K N -0.494 119.896 120.400 -0.017 0.000 2.097 149 K HA -0.082 4.242 4.320 0.008 0.000 0.206 149 K C 1.901 178.488 176.600 -0.022 0.000 1.049 149 K CA 1.480 57.759 56.287 -0.014 0.000 0.933 149 K CB -0.069 32.423 32.500 -0.012 0.000 0.717 149 K HN 0.022 nan 8.250 nan 0.000 0.442 150 V N 1.671 121.554 119.914 -0.052 0.000 2.379 150 V HA -0.206 3.919 4.120 0.008 0.000 0.245 150 V C 2.302 178.367 176.094 -0.048 0.000 1.044 150 V CA 1.645 63.899 62.300 -0.076 0.000 1.036 150 V CB -0.414 31.292 31.823 -0.194 0.000 0.664 150 V HN 0.376 nan 8.190 nan 0.000 0.453 151 E N 0.295 120.472 120.200 -0.038 0.000 2.171 151 E HA -0.228 4.126 4.350 0.008 0.000 0.197 151 E C 1.993 178.600 176.600 0.012 0.000 0.997 151 E CA 1.663 58.060 56.400 -0.005 0.000 0.810 151 E CB -0.032 29.677 29.700 0.015 0.000 0.738 151 E HN 0.574 nan 8.360 nan 0.000 0.467 152 S N -0.267 115.438 115.700 0.009 0.000 2.575 152 S HA 0.015 4.490 4.470 0.008 0.000 0.215 152 S C 0.463 175.072 174.600 0.015 0.000 0.966 152 S CA -0.046 58.164 58.200 0.016 0.000 0.911 152 S CB 0.526 63.736 63.200 0.015 0.000 0.780 152 S HN 0.183 nan 8.310 nan 0.000 0.514 153 T N 2.880 117.441 114.554 0.011 0.000 2.930 153 T HA 0.099 4.453 4.350 0.008 0.000 0.306 153 T C 0.079 174.792 174.700 0.022 0.000 1.045 153 T CA 0.051 62.161 62.100 0.016 0.000 1.134 153 T CB 0.185 69.063 68.868 0.017 0.000 0.961 153 T HN 0.183 nan 8.240 nan 0.000 0.545 154 K N 3.392 123.806 120.400 0.023 0.000 2.448 154 K HA 0.193 4.518 4.320 0.008 0.000 0.278 154 K C 0.579 177.196 176.600 0.028 0.000 1.009 154 K CA 0.056 56.358 56.287 0.024 0.000 0.995 154 K CB 0.411 32.924 32.500 0.022 0.000 0.917 154 K HN 0.766 nan 8.250 nan 0.000 0.481 155 T N -0.897 113.674 114.554 0.029 0.000 2.924 155 T HA 0.264 4.619 4.350 0.008 0.000 0.291 155 T C -0.267 174.451 174.700 0.030 0.000 1.045 155 T CA -1.187 60.932 62.100 0.032 0.000 1.015 155 T CB 1.577 70.465 68.868 0.034 0.000 1.103 155 T HN 0.577 nan 8.240 nan 0.000 0.496 156 D N 0.195 120.615 120.400 0.032 0.000 2.440 156 D HA 0.204 4.849 4.640 0.008 0.000 0.269 156 D C 1.789 178.106 176.300 0.029 0.000 1.249 156 D CA -0.021 53.996 54.000 0.029 0.000 1.055 156 D CB 0.045 40.862 40.800 0.030 0.000 1.104 156 D HN 0.566 nan 8.370 nan 0.000 0.561 157 S N -1.362 114.354 115.700 0.026 0.000 2.419 157 S HA -0.207 4.267 4.470 0.008 0.000 0.233 157 S C 1.519 176.136 174.600 0.028 0.000 1.016 157 S CA 0.648 58.862 58.200 0.024 0.000 0.974 157 S CB -0.339 62.873 63.200 0.019 0.000 0.786 157 S HN 0.494 nan 8.310 nan 0.000 0.492 158 R N 1.063 121.583 120.500 0.033 0.000 2.515 158 R HA 0.096 4.441 4.340 0.008 0.000 0.294 158 R C -0.598 175.729 176.300 0.046 0.000 1.021 158 R CA 0.454 56.578 56.100 0.039 0.000 1.081 158 R CB -0.962 29.363 30.300 0.041 0.000 1.263 158 R HN 0.376 nan 8.270 nan 0.000 0.557 159 D N 0.299 120.724 120.400 0.041 0.000 3.012 159 D HA -0.223 4.422 4.640 0.008 0.000 0.222 159 D C -0.204 176.119 176.300 0.039 0.000 1.167 159 D CA 0.973 54.996 54.000 0.039 0.000 0.854 159 D CB -0.660 40.164 40.800 0.040 0.000 1.107 159 D HN 0.339 nan 8.370 nan 0.000 0.421 160 K N 1.126 121.556 120.400 0.049 0.000 2.258 160 K HA 0.341 4.666 4.320 0.008 0.000 0.284 160 K C -2.642 173.990 176.600 0.054 0.000 1.051 160 K CA -1.551 54.773 56.287 0.062 0.000 0.923 160 K CB 1.149 33.693 32.500 0.073 0.000 1.046 160 K HN -0.276 nan 8.250 nan 0.000 0.474 161 P HA -0.093 nan 4.420 nan 0.000 0.264 161 P C 0.334 177.664 177.300 0.051 0.000 1.183 161 P CA 0.313 63.446 63.100 0.055 0.000 0.763 161 P CB 0.489 32.230 31.700 0.069 0.000 0.807 162 L N 1.453 122.701 121.223 0.041 0.000 2.141 162 L HA -0.081 4.264 4.340 0.008 0.000 0.209 162 L C 0.895 177.788 176.870 0.038 0.000 1.094 162 L CA 1.544 56.406 54.840 0.036 0.000 0.763 162 L CB -0.511 41.566 42.059 0.030 0.000 0.908 162 L HN 0.366 nan 8.230 nan 0.000 0.437 163 K N 0.211 120.635 120.400 0.041 0.000 2.159 163 K HA 0.210 4.534 4.320 0.008 0.000 0.266 163 K C -0.794 175.839 176.600 0.056 0.000 0.975 163 K CA -0.726 55.587 56.287 0.043 0.000 0.865 163 K CB 1.322 33.845 32.500 0.038 0.000 1.087 163 K HN -0.168 nan 8.250 nan 0.000 0.446 164 D N 1.700 122.135 120.400 0.059 0.000 2.450 164 D HA 0.001 4.646 4.640 0.008 0.000 0.247 164 D C -0.482 175.873 176.300 0.090 0.000 1.162 164 D CA 0.123 54.169 54.000 0.076 0.000 0.879 164 D CB 0.758 41.599 40.800 0.068 0.000 1.163 164 D HN 0.029 nan 8.370 nan 0.000 0.472 165 V N 4.935 124.925 119.914 0.126 0.000 2.333 165 V HA 0.236 4.360 4.120 0.008 0.000 0.274 165 V C 0.367 176.589 176.094 0.213 0.000 1.028 165 V CA -0.623 61.773 62.300 0.159 0.000 0.851 165 V CB 0.805 32.735 31.823 0.178 0.000 1.000 165 V HN 0.332 nan 8.190 nan 0.000 0.456 166 I N 5.433 126.102 120.570 0.165 0.000 2.493 166 I HA 0.452 4.626 4.170 0.008 0.000 0.298 166 I C 0.140 176.337 176.117 0.134 0.000 0.998 166 I CA -0.652 60.727 61.300 0.132 0.000 1.137 166 I CB 2.345 40.396 38.000 0.085 0.000 1.310 166 I HN 0.440 nan 8.210 nan 0.000 0.445 167 I N 5.006 125.618 120.570 0.070 0.000 2.311 167 I HA 0.103 4.278 4.170 0.008 0.000 0.297 167 I C 1.446 177.574 176.117 0.018 0.000 1.131 167 I CA -0.020 61.276 61.300 -0.007 0.000 1.289 167 I CB 0.938 38.783 38.000 -0.259 0.000 1.446 167 I HN 0.722 nan 8.210 nan 0.000 0.524 168 A N 4.428 127.288 122.820 0.066 0.000 1.969 168 A HA -0.083 4.241 4.320 0.008 0.000 0.218 168 A C 0.719 178.346 177.584 0.071 0.000 1.169 168 A CA 1.345 53.422 52.037 0.067 0.000 0.635 168 A CB -0.072 18.975 19.000 0.079 0.000 0.810 168 A HN 0.678 nan 8.150 nan 0.000 0.445 169 D N -3.301 117.161 120.400 0.102 0.000 2.623 169 D HA 0.522 5.167 4.640 0.008 0.000 0.241 169 D C -1.198 175.184 176.300 0.138 0.000 1.241 169 D CA 0.222 54.298 54.000 0.127 0.000 0.788 169 D CB 1.812 42.732 40.800 0.200 0.000 1.413 169 D HN 0.537 nan 8.370 nan 0.000 0.429 170 C N 0.196 119.509 119.300 0.021 0.000 3.312 170 C HA 1.107 5.571 4.460 0.008 0.000 0.332 170 C C 0.019 174.665 174.990 -0.573 0.000 1.340 170 C CA -0.087 58.789 59.018 -0.238 0.000 1.265 170 C CB 1.139 28.884 27.740 0.009 0.000 1.563 170 C HN 0.893 nan 8.230 nan 0.000 0.471 171 G N 0.660 108.841 108.800 -1.032 0.000 2.320 171 G HA2 0.617 4.582 3.960 0.008 0.000 0.296 171 G HA3 0.617 4.582 3.960 0.008 0.000 0.296 171 G C -1.970 172.673 174.900 -0.429 0.000 1.306 171 G CA -0.366 44.359 45.100 -0.625 0.000 0.836 171 G HN 1.298 nan 8.290 nan 0.000 0.517 172 K N -1.052 119.316 120.400 -0.054 0.000 2.156 172 K HA 0.845 5.169 4.320 0.008 0.000 0.250 172 K C -0.934 175.787 176.600 0.201 0.000 0.955 172 K CA -0.876 55.450 56.287 0.065 0.000 0.855 172 K CB 2.333 34.845 32.500 0.020 0.000 1.101 172 K HN 0.374 nan 8.250 nan 0.000 0.434 173 I N 2.094 122.771 120.570 0.177 0.000 2.447 173 I HA 0.172 4.347 4.170 0.008 0.000 0.287 173 I C -0.148 176.026 176.117 0.095 0.000 1.023 173 I CA -0.940 60.446 61.300 0.143 0.000 1.083 173 I CB 1.921 40.010 38.000 0.148 0.000 1.245 173 I HN 0.616 nan 8.210 nan 0.000 0.434 174 E N 4.839 125.082 120.200 0.072 0.000 2.390 174 E HA 0.269 4.623 4.350 0.008 0.000 0.261 174 E C -0.785 175.859 176.600 0.074 0.000 1.076 174 E CA -0.187 56.249 56.400 0.060 0.000 0.905 174 E CB 2.146 31.873 29.700 0.044 0.000 0.984 174 E HN 0.211 nan 8.360 nan 0.000 0.427 175 V N 3.839 123.802 119.914 0.081 0.000 2.376 175 V HA 0.027 4.151 4.120 0.008 0.000 0.287 175 V C 1.149 177.301 176.094 0.097 0.000 1.015 175 V CA -0.473 61.900 62.300 0.121 0.000 0.834 175 V CB 1.303 33.222 31.823 0.161 0.000 1.001 175 V HN 0.579 nan 8.190 nan 0.000 0.428 176 E N 3.333 123.583 120.200 0.084 0.000 2.077 176 E HA -0.115 4.240 4.350 0.008 0.000 0.193 176 E C 0.082 176.726 176.600 0.073 0.000 0.989 176 E CA 1.033 57.470 56.400 0.062 0.000 0.800 176 E CB 0.220 29.946 29.700 0.043 0.000 0.746 176 E HN 0.597 nan 8.360 nan 0.000 0.452 177 K N 1.524 121.988 120.400 0.108 0.000 2.572 177 K HA 0.372 4.696 4.320 0.008 0.000 0.244 177 K C -2.731 173.993 176.600 0.208 0.000 0.965 177 K CA -1.930 54.429 56.287 0.120 0.000 0.943 177 K CB 1.843 34.400 32.500 0.095 0.000 1.154 177 K HN -0.162 nan 8.250 nan 0.000 0.447 178 P HA -0.076 nan 4.420 nan 0.000 0.265 178 P C -1.026 176.383 177.300 0.182 0.000 1.187 178 P CA 0.206 63.366 63.100 0.100 0.000 0.766 178 P CB 0.166 31.884 31.700 0.031 0.000 0.820 179 F N -0.062 119.916 119.950 0.047 0.000 2.578 179 F HA 0.796 5.328 4.527 0.007 0.000 0.311 179 F C -0.555 175.281 175.800 0.060 0.000 1.094 179 F CA -1.802 56.223 58.000 0.041 0.000 0.923 179 F CB 1.049 40.065 39.000 0.027 0.000 1.230 179 F HN 0.280 nan 8.300 nan 0.000 0.450 180 A N 4.115 127.033 122.820 0.162 0.000 2.354 180 A HA 0.739 5.063 4.320 0.008 0.000 0.269 180 A C -0.139 177.532 177.584 0.146 0.000 1.109 180 A CA -0.570 51.514 52.037 0.077 0.000 0.800 180 A CB 0.210 19.242 19.000 0.053 0.000 1.045 180 A HN 0.978 nan 8.150 nan 0.000 0.489 181 I N -1.124 119.501 120.570 0.091 0.000 3.237 181 I HA 0.862 5.037 4.170 0.008 0.000 0.308 181 I C 0.291 176.449 176.117 0.068 0.000 1.093 181 I CA -1.292 60.081 61.300 0.121 0.000 1.001 181 I CB 1.891 39.974 38.000 0.137 0.000 1.245 181 I HN 0.602 nan 8.210 nan 0.000 0.485 182 A N 1.589 124.458 122.820 0.082 0.000 2.316 182 A HA 0.397 4.722 4.320 0.008 0.000 0.284 182 A C 0.085 177.708 177.584 0.065 0.000 1.115 182 A CA -0.640 51.424 52.037 0.045 0.000 0.812 182 A CB 0.240 19.272 19.000 0.053 0.000 1.064 182 A HN 0.738 nan 8.150 nan 0.000 0.489 183 K N 1.834 122.145 120.400 -0.147 0.000 2.737 183 K HA 0.106 4.431 4.320 0.008 0.000 0.251 183 K C 0.169 176.558 176.600 -0.352 0.000 1.280 183 K CA 0.199 56.146 56.287 -0.565 0.000 1.219 183 K CB -0.204 31.746 32.500 -0.917 0.000 1.587 183 K HN 0.848 nan 8.250 nan 0.000 0.279 184 E N 0.000 120.241 120.200 0.068 0.000 2.725 184 E HA 0.000 4.355 4.350 0.008 0.000 0.291 184 E CA 0.000 56.497 56.400 0.161 0.000 0.976 184 E CB 0.000 29.767 29.700 0.111 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440