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 3hvk_1_A DATA FIRST_RESID 46 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QGP 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.328 176.300 0.047 0.000 2.045 46 D CA 0.000 54.020 54.000 0.033 0.000 0.868 46 D CB 0.000 40.813 40.800 0.022 0.000 0.688 47 T N -3.319 111.266 114.554 0.052 0.000 2.948 47 T HA 0.450 4.779 4.350 -0.034 0.000 0.285 47 T C 1.003 175.740 174.700 0.061 0.000 1.019 47 T CA -0.559 61.587 62.100 0.077 0.000 1.013 47 T CB 2.118 71.054 68.868 0.112 0.000 1.117 47 T HN 0.665 nan 8.240 nan 0.000 0.533 48 K N 0.209 120.660 120.400 0.086 0.000 2.103 48 K HA -0.173 4.127 4.320 -0.034 0.000 0.207 48 K C 1.802 178.392 176.600 -0.017 0.000 1.048 48 K CA 1.746 58.077 56.287 0.074 0.000 0.930 48 K CB -0.186 32.390 32.500 0.127 0.000 0.716 48 K HN 0.678 nan 8.250 nan 0.000 0.444 49 E N 0.693 120.872 120.200 -0.036 0.000 2.110 49 E HA -0.175 4.154 4.350 -0.034 0.000 0.193 49 E C 2.015 178.525 176.600 -0.150 0.000 0.988 49 E CA 1.365 57.660 56.400 -0.174 0.000 0.804 49 E CB 0.004 29.559 29.700 -0.241 0.000 0.745 49 E HN 0.407 nan 8.360 nan 0.000 0.458 50 Q N 0.066 119.822 119.800 -0.074 0.000 2.167 50 Q HA -0.048 4.272 4.340 -0.034 0.000 0.202 50 Q C 2.090 178.007 176.000 -0.139 0.000 0.970 50 Q CA 0.917 56.670 55.803 -0.084 0.000 0.855 50 Q CB -0.069 28.649 28.738 -0.034 0.000 0.911 50 Q HN 0.187 nan 8.270 nan 0.000 0.438 51 R N 0.259 120.659 120.500 -0.167 0.000 2.096 51 R HA -0.088 4.232 4.340 -0.034 0.000 0.235 51 R C 2.152 178.137 176.300 -0.524 0.000 1.127 51 R CA 1.097 57.035 56.100 -0.270 0.000 0.968 51 R CB -0.247 29.934 30.300 -0.198 0.000 0.861 51 R HN 0.286 nan 8.270 nan 0.000 0.440 52 I N 0.500 120.740 120.570 -0.550 0.000 2.202 52 I HA -0.268 3.881 4.170 -0.034 0.000 0.242 52 I C 2.313 178.251 176.117 -0.297 0.000 1.091 52 I CA 0.763 61.737 61.300 -0.543 0.000 1.368 52 I CB -0.219 37.560 38.000 -0.368 0.000 1.058 52 I HN 0.120 nan 8.210 nan 0.000 0.410 53 L N 0.851 121.926 121.223 -0.246 0.000 2.042 53 L HA -0.196 4.124 4.340 -0.034 0.000 0.210 53 L C 2.603 179.330 176.870 -0.237 0.000 1.076 53 L CA 1.816 56.527 54.840 -0.216 0.000 0.749 53 L CB -0.657 41.303 42.059 -0.165 0.000 0.893 53 L HN 0.078 nan 8.230 nan 0.000 0.432 54 R N -1.736 118.650 120.500 -0.191 0.000 2.083 54 R HA -0.239 4.080 4.340 -0.034 0.000 0.237 54 R C 2.307 178.511 176.300 -0.161 0.000 1.137 54 R CA 2.063 58.070 56.100 -0.155 0.000 0.951 54 R CB -0.852 29.386 30.300 -0.104 0.000 0.851 54 R HN 0.454 nan 8.270 nan 0.000 0.434 55 Y N 1.258 121.396 120.300 -0.271 0.000 2.128 55 Y HA -0.281 4.249 4.550 -0.033 0.000 0.284 55 Y C 2.242 178.011 175.900 -0.219 0.000 1.154 55 Y CA 1.601 59.573 58.100 -0.212 0.000 1.149 55 Y CB -0.338 37.974 38.460 -0.247 0.000 0.976 55 Y HN -0.211 nan 8.280 nan 0.000 0.505 56 V N 0.473 120.283 119.914 -0.174 0.000 2.332 56 V HA -0.379 3.720 4.120 -0.034 0.000 0.248 56 V C 2.165 177.831 176.094 -0.712 0.000 1.055 56 V CA 2.414 64.505 62.300 -0.350 0.000 1.038 56 V CB -0.746 30.860 31.823 -0.361 0.000 0.651 56 V HN 0.486 nan 8.190 nan 0.000 0.450 57 Q N -0.641 118.669 119.800 -0.817 0.000 2.226 57 Q HA -0.209 4.111 4.340 -0.034 0.000 0.204 57 Q C 2.079 177.940 176.000 -0.232 0.000 0.975 57 Q CA 1.357 56.649 55.803 -0.851 0.000 0.866 57 Q CB -0.094 28.398 28.738 -0.409 0.000 0.915 57 Q HN 0.703 nan 8.270 nan 0.000 0.440 58 Q N -0.792 118.854 119.800 -0.257 0.000 2.282 58 Q HA 0.126 4.446 4.340 -0.034 0.000 0.206 58 Q C 0.602 176.460 176.000 -0.238 0.000 0.878 58 Q CA 0.122 55.815 55.803 -0.183 0.000 0.944 58 Q CB 0.713 29.345 28.738 -0.176 0.000 1.100 58 Q HN 0.316 nan 8.270 nan 0.000 0.509 59 N N -0.620 117.884 118.700 -0.327 0.000 2.118 59 N HA 0.231 4.951 4.740 -0.034 0.000 0.226 59 N C -0.634 174.795 175.510 -0.134 0.000 1.305 59 N CA 0.172 53.019 53.050 -0.337 0.000 0.890 59 N CB 1.730 39.755 38.487 -0.771 0.000 1.118 59 N HN 0.007 nan 8.380 nan 0.000 0.511 60 A N 0.681 123.484 122.820 -0.029 0.000 2.437 60 A HA 0.552 4.852 4.320 -0.034 0.000 0.292 60 A C -0.597 177.117 177.584 0.217 0.000 1.173 60 A CA -0.563 51.538 52.037 0.108 0.000 0.785 60 A CB 1.972 21.066 19.000 0.157 0.000 1.351 60 A HN 0.012 nan 8.150 nan 0.000 0.431 61 K N 0.942 121.437 120.400 0.158 0.000 2.211 61 K HA 0.464 4.764 4.320 -0.034 0.000 0.275 61 K C -2.714 173.851 176.600 -0.059 0.000 1.024 61 K CA -1.928 54.396 56.287 0.062 0.000 0.887 61 K CB 0.850 33.356 32.500 0.011 0.000 1.084 61 K HN 0.261 nan 8.250 nan 0.000 0.463 62 P HA -0.036 nan 4.420 nan 0.000 0.262 62 P C 0.224 177.295 177.300 -0.382 0.000 1.182 62 P CA 1.042 63.712 63.100 -0.716 0.000 0.761 62 P CB 0.583 31.962 31.700 -0.535 0.000 0.795 63 G N 2.141 110.722 108.800 -0.365 0.000 2.159 63 G HA2 -0.216 3.724 3.960 -0.034 0.000 0.256 63 G HA3 -0.216 3.724 3.960 -0.034 0.000 0.256 63 G C -0.035 174.809 174.900 -0.092 0.000 0.977 63 G CA 0.069 45.063 45.100 -0.176 0.000 0.652 63 G HN 0.642 nan 8.290 nan 0.000 0.531 64 D N 0.045 120.410 120.400 -0.059 0.000 2.438 64 D HA 0.508 5.127 4.640 -0.034 0.000 0.257 64 D C -1.002 175.314 176.300 0.026 0.000 1.148 64 D CA -2.119 51.875 54.000 -0.011 0.000 0.902 64 D CB 1.416 42.216 40.800 0.001 0.000 1.062 64 D HN 0.071 nan 8.370 nan 0.000 0.518 65 P HA -0.155 nan 4.420 nan 0.000 0.216 65 P C 1.255 178.553 177.300 -0.005 0.000 1.150 65 P CA 1.005 64.106 63.100 0.002 0.000 0.837 65 P CB 0.460 32.143 31.700 -0.029 0.000 0.786 66 Q N 0.253 120.050 119.800 -0.006 0.000 2.084 66 Q HA -0.152 4.167 4.340 -0.034 0.000 0.202 66 Q C 2.110 178.127 176.000 0.029 0.000 0.978 66 Q CA 2.383 58.185 55.803 -0.001 0.000 0.844 66 Q CB -1.066 27.672 28.738 -0.001 0.000 0.898 66 Q HN 0.258 nan 8.270 nan 0.000 0.426 67 S N -1.487 114.241 115.700 0.046 0.000 2.402 67 S HA -0.106 4.344 4.470 -0.034 0.000 0.229 67 S C 1.973 176.625 174.600 0.086 0.000 1.021 67 S CA 1.137 59.378 58.200 0.068 0.000 0.974 67 S CB -0.732 62.512 63.200 0.073 0.000 0.800 67 S HN 0.199 nan 8.310 nan 0.000 0.484 68 V N 2.386 122.357 119.914 0.095 0.000 2.295 68 V HA -0.126 3.973 4.120 -0.034 0.000 0.246 68 V C 2.573 178.712 176.094 0.076 0.000 1.049 68 V CA 1.832 64.180 62.300 0.081 0.000 1.024 68 V CB -0.892 30.991 31.823 0.100 0.000 0.648 68 V HN 0.461 nan 8.190 nan 0.000 0.447 69 L N -0.431 120.811 121.223 0.032 0.000 2.046 69 L HA -0.202 4.118 4.340 -0.034 0.000 0.208 69 L C 2.560 179.539 176.870 0.181 0.000 1.077 69 L CA 1.704 56.569 54.840 0.041 0.000 0.747 69 L CB -0.630 41.359 42.059 -0.117 0.000 0.896 69 L HN 0.383 nan 8.230 nan 0.000 0.432 70 E N 0.106 120.384 120.200 0.130 0.000 2.072 70 E HA -0.196 4.134 4.350 -0.034 0.000 0.191 70 E C 2.340 179.053 176.600 0.189 0.000 0.985 70 E CA 1.083 57.573 56.400 0.149 0.000 0.801 70 E CB -0.162 29.603 29.700 0.109 0.000 0.750 70 E HN 0.488 nan 8.360 nan 0.000 0.452 71 A N 1.104 124.050 122.820 0.209 0.000 1.902 71 A HA -0.190 4.110 4.320 -0.034 0.000 0.217 71 A C 2.163 179.931 177.584 0.306 0.000 1.181 71 A CA 1.179 53.439 52.037 0.373 0.000 0.623 71 A CB -0.593 18.575 19.000 0.281 0.000 0.818 71 A HN 0.149 nan 8.150 nan 0.000 0.443 72 I N -0.184 120.514 120.570 0.213 0.000 2.252 72 I HA -0.223 3.926 4.170 -0.034 0.000 0.245 72 I C 1.849 177.991 176.117 0.041 0.000 1.102 72 I CA 1.395 62.774 61.300 0.132 0.000 1.385 72 I CB -0.440 37.701 38.000 0.236 0.000 1.064 72 I HN 0.238 nan 8.210 nan 0.000 0.414 73 D N 0.449 120.940 120.400 0.152 0.000 2.117 73 D HA -0.149 4.470 4.640 -0.034 0.000 0.197 73 D C 2.230 178.482 176.300 -0.080 0.000 0.987 73 D CA 1.628 55.690 54.000 0.104 0.000 0.829 73 D CB -0.403 40.560 40.800 0.272 0.000 0.961 73 D HN 0.267 nan 8.370 nan 0.000 0.460 74 T N -0.093 114.456 114.554 -0.009 0.000 2.777 74 T HA -0.183 4.146 4.350 -0.034 0.000 0.266 74 T C 1.815 176.360 174.700 -0.258 0.000 1.040 74 T CA 0.830 62.888 62.100 -0.070 0.000 1.141 74 T CB -0.494 68.415 68.868 0.069 0.000 0.868 74 T HN 0.195 nan 8.240 nan 0.000 0.444 75 Y N 0.885 120.872 120.300 -0.523 0.000 2.181 75 Y HA -0.194 4.335 4.550 -0.034 0.000 0.288 75 Y C 2.440 178.065 175.900 -0.460 0.000 1.146 75 Y CA 0.776 58.484 58.100 -0.653 0.000 1.164 75 Y CB -0.509 37.502 38.460 -0.747 0.000 0.982 75 Y HN 0.209 nan 8.280 nan 0.000 0.515 76 C N -0.249 118.787 119.300 -0.440 0.000 2.481 76 C HA -0.056 4.383 4.460 -0.034 0.000 0.275 76 C C 2.603 177.201 174.990 -0.654 0.000 1.419 76 C CA 1.371 59.986 59.018 -0.671 0.000 1.773 76 C CB -1.486 25.522 27.740 -1.221 0.000 1.862 76 C HN 0.777 nan 8.230 nan 0.000 0.530 77 T N -2.093 112.160 114.554 -0.502 0.000 3.009 77 T HA -0.043 4.287 4.350 -0.034 0.000 0.258 77 T C 1.632 176.221 174.700 -0.184 0.000 1.063 77 T CA 0.926 62.887 62.100 -0.231 0.000 1.139 77 T CB -0.146 68.670 68.868 -0.087 0.000 0.890 77 T HN 0.415 nan 8.240 nan 0.000 0.471 78 Q N 0.098 119.742 119.800 -0.261 0.000 2.396 78 Q HA 0.281 4.600 4.340 -0.034 0.000 0.220 78 Q C 1.688 177.505 176.000 -0.304 0.000 0.900 78 Q CA 0.572 56.239 55.803 -0.226 0.000 0.925 78 Q CB 0.312 28.935 28.738 -0.192 0.000 1.065 78 Q HN 0.414 nan 8.270 nan 0.000 0.535 79 K N 0.768 120.855 120.400 -0.522 0.000 2.324 79 K HA 0.263 4.563 4.320 -0.034 0.000 0.222 79 K C 0.190 176.522 176.600 -0.447 0.000 1.107 79 K CA 0.607 56.524 56.287 -0.617 0.000 0.873 79 K CB 0.686 32.456 32.500 -1.217 0.000 1.270 79 K HN 0.065 nan 8.250 nan 0.000 0.456 80 E N 0.040 119.940 120.200 -0.500 0.000 2.274 80 E HA 0.110 4.440 4.350 -0.034 0.000 0.269 80 E C -1.563 175.021 176.600 -0.027 0.000 0.891 80 E CA -0.549 55.773 56.400 -0.129 0.000 0.784 80 E CB 1.744 31.460 29.700 0.027 0.000 1.225 80 E HN 0.058 nan 8.360 nan 0.000 0.412 81 W N 3.255 124.495 121.300 -0.101 0.000 2.209 81 W HA 0.299 4.938 4.660 -0.036 0.000 0.344 81 W C -0.516 176.024 176.519 0.035 0.000 1.285 81 W CA 0.426 57.745 57.345 -0.044 0.000 1.267 81 W CB 0.547 30.021 29.460 0.023 0.000 1.167 81 W HN 0.533 nan 8.180 nan 0.000 0.574 82 A N 6.351 128.772 122.820 -0.665 0.000 2.587 82 A HA 0.485 4.785 4.320 -0.034 0.000 0.293 82 A C -0.326 176.526 177.584 -1.220 0.000 1.087 82 A CA -0.792 50.880 52.037 -0.607 0.000 0.692 82 A CB 1.231 20.168 19.000 -0.105 0.000 1.291 82 A HN 0.882 nan 8.150 nan 0.000 0.407 83 M N 0.823 119.903 119.600 -0.868 0.000 3.131 83 M HA 0.230 4.690 4.480 -0.034 0.000 0.213 83 M C -0.415 175.687 176.300 -0.330 0.000 1.307 83 M CA 0.059 54.957 55.300 -0.669 0.000 1.263 83 M CB -1.546 30.833 32.600 -0.368 0.000 1.419 83 M HN 0.554 nan 8.290 nan 0.000 0.446 84 N N 0.444 118.995 118.700 -0.248 0.000 2.444 84 N HA 0.137 4.856 4.740 -0.034 0.000 0.255 84 N C 1.539 176.889 175.510 -0.268 0.000 1.255 84 N CA -0.236 52.691 53.050 -0.204 0.000 0.933 84 N CB 1.193 39.377 38.487 -0.505 0.000 1.143 84 N HN 0.317 nan 8.380 nan 0.000 0.453 85 V N -0.864 118.991 119.914 -0.098 0.000 2.490 85 V HA 0.107 4.207 4.120 -0.034 0.000 0.250 85 V C 1.075 177.066 176.094 -0.172 0.000 1.061 85 V CA 1.050 63.351 62.300 0.001 0.000 1.064 85 V CB -1.817 30.126 31.823 0.199 0.000 0.670 85 V HN 0.962 nan 8.190 nan 0.000 0.461 86 G N 0.006 108.572 108.800 -0.390 0.000 2.756 86 G HA2 -0.270 3.669 3.960 -0.034 0.000 0.678 86 G HA3 -0.270 3.669 3.960 -0.034 0.000 0.678 86 G C -0.106 174.785 174.900 -0.015 0.000 1.349 86 G CA 0.287 45.088 45.100 -0.498 0.000 0.847 86 G HN 0.560 nan 8.290 nan 0.000 0.548 87 D N -0.373 120.033 120.400 0.010 0.000 2.194 87 D HA 0.258 4.878 4.640 -0.034 0.000 0.204 87 D C 2.628 178.964 176.300 0.060 0.000 0.964 87 D CA 2.292 56.359 54.000 0.111 0.000 0.846 87 D CB -0.203 40.674 40.800 0.128 0.000 0.962 87 D HN 0.936 nan 8.370 nan 0.000 0.490 88 A N 0.646 123.486 122.820 0.033 0.000 1.841 88 A HA -0.158 4.142 4.320 -0.034 0.000 0.214 88 A C 2.121 179.743 177.584 0.063 0.000 1.195 88 A CA 1.448 53.530 52.037 0.075 0.000 0.611 88 A CB -0.456 18.625 19.000 0.136 0.000 0.835 88 A HN 0.151 nan 8.150 nan 0.000 0.443 89 K N -0.759 119.668 120.400 0.045 0.000 2.155 89 K HA -0.040 4.260 4.320 -0.034 0.000 0.203 89 K C 2.066 178.673 176.600 0.012 0.000 1.052 89 K CA 0.799 57.107 56.287 0.035 0.000 0.948 89 K CB -0.379 32.151 32.500 0.050 0.000 0.728 89 K HN 0.475 nan 8.250 nan 0.000 0.448 90 G N 1.387 110.208 108.800 0.035 0.000 2.442 90 G HA2 -0.294 3.646 3.960 -0.034 0.000 0.219 90 G HA3 -0.294 3.646 3.960 -0.034 0.000 0.219 90 G C 1.319 176.204 174.900 -0.025 0.000 1.141 90 G CA 0.582 45.694 45.100 0.020 0.000 0.763 90 G HN 0.324 nan 8.290 nan 0.000 0.554 91 Q N -0.401 119.399 119.800 -0.001 0.000 2.167 91 Q HA 0.031 4.350 4.340 -0.034 0.000 0.202 91 Q C 2.590 178.567 176.000 -0.039 0.000 0.970 91 Q CA 0.771 56.566 55.803 -0.013 0.000 0.855 91 Q CB -0.134 28.613 28.738 0.014 0.000 0.911 91 Q HN 0.566 nan 8.270 nan 0.000 0.438 92 I N 0.305 120.846 120.570 -0.049 0.000 2.252 92 I HA -0.284 3.866 4.170 -0.034 0.000 0.245 92 I C 2.535 178.552 176.117 -0.166 0.000 1.102 92 I CA 0.873 62.107 61.300 -0.110 0.000 1.385 92 I CB -0.252 37.681 38.000 -0.112 0.000 1.064 92 I HN 0.301 nan 8.210 nan 0.000 0.414 93 M N 0.985 120.495 119.600 -0.150 0.000 2.082 93 M HA -0.289 4.171 4.480 -0.034 0.000 0.258 93 M C 1.701 177.910 176.300 -0.151 0.000 1.069 93 M CA 2.139 57.325 55.300 -0.190 0.000 1.102 93 M CB -0.267 32.179 32.600 -0.257 0.000 1.336 93 M HN 0.147 nan 8.290 nan 0.000 0.404 94 D N 0.607 120.936 120.400 -0.119 0.000 2.123 94 D HA -0.116 4.503 4.640 -0.034 0.000 0.196 94 D C 1.991 178.250 176.300 -0.068 0.000 0.992 94 D CA 1.796 55.742 54.000 -0.090 0.000 0.833 94 D CB -0.357 40.401 40.800 -0.069 0.000 0.954 94 D HN 0.554 nan 8.370 nan 0.000 0.455 95 A N 0.418 123.196 122.820 -0.070 0.000 1.898 95 A HA -0.117 4.183 4.320 -0.034 0.000 0.216 95 A C 2.507 180.064 177.584 -0.046 0.000 1.181 95 A CA 1.153 53.157 52.037 -0.055 0.000 0.620 95 A CB -0.670 18.298 19.000 -0.053 0.000 0.819 95 A HN 0.148 nan 8.150 nan 0.000 0.442 96 V N 0.585 120.462 119.914 -0.061 0.000 2.295 96 V HA -0.244 3.856 4.120 -0.034 0.000 0.246 96 V C 2.451 178.618 176.094 0.121 0.000 1.049 96 V CA 1.689 64.014 62.300 0.041 0.000 1.024 96 V CB -0.657 31.144 31.823 -0.036 0.000 0.648 96 V HN 0.506 nan 8.190 nan 0.000 0.447 97 I N 0.059 120.642 120.570 0.022 0.000 2.127 97 I HA -0.250 3.900 4.170 -0.034 0.000 0.241 97 I C 2.722 178.859 176.117 0.032 0.000 1.075 97 I CA 1.876 63.190 61.300 0.023 0.000 1.334 97 I CB -1.014 36.961 38.000 -0.042 0.000 1.040 97 I HN 0.332 nan 8.210 nan 0.000 0.405 98 R N 0.311 120.809 120.500 -0.005 0.000 2.096 98 R HA -0.218 4.102 4.340 -0.034 0.000 0.235 98 R C 2.196 178.475 176.300 -0.036 0.000 1.127 98 R CA 1.569 57.657 56.100 -0.019 0.000 0.968 98 R CB -0.319 29.962 30.300 -0.031 0.000 0.861 98 R HN 0.479 nan 8.270 nan 0.000 0.440 99 E N -0.037 120.127 120.200 -0.060 0.000 2.051 99 E HA -0.201 4.128 4.350 -0.034 0.000 0.192 99 E C 1.150 177.581 176.600 -0.282 0.000 0.991 99 E CA 1.284 57.567 56.400 -0.196 0.000 0.799 99 E CB 0.020 29.541 29.700 -0.299 0.000 0.748 99 E HN 0.386 nan 8.360 nan 0.000 0.449 100 Y N 0.003 120.302 120.300 -0.003 0.000 2.510 100 Y HA 0.185 4.715 4.550 -0.034 0.000 0.273 100 Y C 1.008 176.910 175.900 0.003 0.000 1.119 100 Y CA 0.681 58.786 58.100 0.007 0.000 1.286 100 Y CB 0.514 38.983 38.460 0.015 0.000 1.061 100 Y HN -0.112 nan 8.280 nan 0.000 0.542 101 S N 1.472 117.239 115.700 0.112 0.000 3.447 101 S HA -0.119 4.331 4.470 -0.034 0.000 0.371 101 S C -2.479 172.165 174.600 0.073 0.000 0.951 101 S CA -0.413 57.825 58.200 0.063 0.000 1.269 101 S CB -0.857 62.362 63.200 0.030 0.000 0.919 101 S HN 0.249 nan 8.310 nan 0.000 0.516 102 P HA 0.276 nan 4.420 nan 0.000 0.276 102 P C 0.541 177.860 177.300 0.031 0.000 1.230 102 P CA -0.363 62.772 63.100 0.058 0.000 0.776 102 P CB 1.292 33.018 31.700 0.042 0.000 0.888 103 S N 1.329 117.046 115.700 0.029 0.000 2.425 103 S HA 0.025 4.475 4.470 -0.034 0.000 0.225 103 S C 0.686 175.293 174.600 0.012 0.000 1.024 103 S CA 0.533 58.744 58.200 0.019 0.000 0.951 103 S CB -0.273 62.939 63.200 0.020 0.000 0.796 103 S HN 0.439 nan 8.310 nan 0.000 0.498 104 L N 1.657 122.886 121.223 0.011 0.000 2.482 104 L HA 0.550 4.870 4.340 -0.034 0.000 0.269 104 L C -1.407 175.461 176.870 -0.002 0.000 0.967 104 L CA -0.379 54.463 54.840 0.003 0.000 0.851 104 L CB 1.728 43.790 42.059 0.006 0.000 1.242 104 L HN -0.154 nan 8.230 nan 0.000 0.404 105 V N 5.193 125.101 119.914 -0.011 0.000 2.513 105 V HA 0.562 4.662 4.120 -0.034 0.000 0.299 105 V C -0.596 175.482 176.094 -0.025 0.000 1.035 105 V CA -0.676 61.616 62.300 -0.014 0.000 0.889 105 V CB 1.801 33.615 31.823 -0.014 0.000 0.988 105 V HN 0.664 nan 8.190 nan 0.000 0.440 106 L N 3.926 125.131 121.223 -0.030 0.000 2.313 106 L HA 0.623 4.943 4.340 -0.034 0.000 0.283 106 L C -0.269 176.573 176.870 -0.046 0.000 1.013 106 L CA 0.078 54.884 54.840 -0.057 0.000 0.816 106 L CB 1.504 43.516 42.059 -0.078 0.000 1.236 106 L HN 0.839 nan 8.230 nan 0.000 0.419 107 E N 5.099 125.268 120.200 -0.052 0.000 2.171 107 E HA 0.457 4.787 4.350 -0.034 0.000 0.271 107 E C -1.625 174.874 176.600 -0.168 0.000 0.916 107 E CA -0.669 55.710 56.400 -0.035 0.000 0.774 107 E CB 1.187 30.929 29.700 0.069 0.000 1.128 107 E HN 0.723 nan 8.360 nan 0.000 0.403 108 L N 4.251 125.279 121.223 -0.326 0.000 2.276 108 L HA 0.541 4.861 4.340 -0.034 0.000 0.286 108 L C 0.225 176.844 176.870 -0.419 0.000 1.024 108 L CA -0.426 54.099 54.840 -0.526 0.000 0.826 108 L CB 1.396 42.829 42.059 -1.043 0.000 1.211 108 L HN 0.911 nan 8.230 nan 0.000 0.422 109 G N 2.247 110.915 108.800 -0.219 0.000 2.980 109 G HA2 -0.045 3.895 3.960 -0.034 0.000 0.255 109 G HA3 -0.045 3.895 3.960 -0.034 0.000 0.255 109 G C 0.524 175.439 174.900 0.025 0.000 1.020 109 G CA -0.131 44.926 45.100 -0.073 0.000 1.230 109 G HN 0.821 nan 8.290 nan 0.000 0.580 110 A N 1.671 124.521 122.820 0.051 0.000 1.929 110 A HA 0.385 4.685 4.320 -0.034 0.000 0.216 110 A C 1.600 179.287 177.584 0.172 0.000 1.176 110 A CA 2.206 54.301 52.037 0.096 0.000 0.628 110 A CB -0.248 18.784 19.000 0.054 0.000 0.816 110 A HN 2.322 nan 8.150 nan 0.000 0.444 111 Y N -2.056 118.252 120.300 0.014 0.000 2.852 111 Y HA -0.433 4.098 4.550 -0.031 0.000 0.469 111 Y C 1.653 177.486 175.900 -0.111 0.000 1.171 111 Y CA 1.242 59.295 58.100 -0.078 0.000 2.627 111 Y CB -1.550 36.847 38.460 -0.105 0.000 1.196 111 Y HN 0.305 nan 8.280 nan 0.000 0.624 112 C N 1.233 120.243 119.300 -0.484 0.000 2.906 112 C HA 0.572 5.012 4.460 -0.034 0.000 0.274 112 C C 1.641 176.554 174.990 -0.128 0.000 1.257 112 C CA 0.852 59.615 59.018 -0.425 0.000 1.695 112 C CB -0.333 27.048 27.740 -0.598 0.000 1.958 112 C HN 1.528 nan 8.230 nan 0.000 0.619 113 G N -0.249 108.545 108.800 -0.009 0.000 2.176 113 G HA2 -0.361 3.579 3.960 -0.034 0.000 0.232 113 G HA3 -0.361 3.579 3.960 -0.034 0.000 0.232 113 G C 0.474 175.423 174.900 0.081 0.000 0.986 113 G CA 0.424 45.544 45.100 0.033 0.000 0.643 113 G HN 0.474 nan 8.290 nan 0.000 0.522 114 Y N 2.636 122.931 120.300 -0.008 0.000 2.097 114 Y HA -0.178 4.352 4.550 -0.034 0.000 0.282 114 Y C 2.960 178.860 175.900 0.000 0.000 1.152 114 Y CA 3.357 61.461 58.100 0.006 0.000 1.136 114 Y CB -0.257 38.222 38.460 0.031 0.000 0.975 114 Y HN 0.584 nan 8.280 nan 0.000 0.498 115 S N 0.198 116.031 115.700 0.222 0.000 2.402 115 S HA -0.141 4.309 4.470 -0.034 0.000 0.229 115 S C 2.160 176.721 174.600 -0.064 0.000 1.021 115 S CA 0.736 58.959 58.200 0.037 0.000 0.974 115 S CB -0.975 62.295 63.200 0.117 0.000 0.800 115 S HN 0.545 nan 8.310 nan 0.000 0.484 116 A N 1.693 124.511 122.820 -0.003 0.000 1.902 116 A HA 0.070 4.370 4.320 -0.034 0.000 0.217 116 A C 2.408 179.951 177.584 -0.068 0.000 1.181 116 A CA 1.610 53.631 52.037 -0.028 0.000 0.623 116 A CB -1.136 17.863 19.000 -0.000 0.000 0.818 116 A HN 0.434 nan 8.150 nan 0.000 0.443 117 V N 0.169 120.031 119.914 -0.086 0.000 2.295 117 V HA -0.277 3.822 4.120 -0.034 0.000 0.246 117 V C 2.666 178.664 176.094 -0.159 0.000 1.049 117 V CA 2.203 64.436 62.300 -0.112 0.000 1.024 117 V CB -0.827 30.922 31.823 -0.124 0.000 0.648 117 V HN 0.510 nan 8.190 nan 0.000 0.447 118 R N -0.640 119.715 120.500 -0.241 0.000 2.080 118 R HA -0.169 4.151 4.340 -0.034 0.000 0.236 118 R C 2.331 178.529 176.300 -0.170 0.000 1.137 118 R CA 1.916 57.869 56.100 -0.244 0.000 0.943 118 R CB -0.410 29.712 30.300 -0.297 0.000 0.846 118 R HN 0.458 nan 8.270 nan 0.000 0.431 119 M N -0.338 119.165 119.600 -0.162 0.000 2.123 119 M HA -0.064 4.396 4.480 -0.034 0.000 0.263 119 M C 2.556 178.802 176.300 -0.090 0.000 1.069 119 M CA 1.601 56.821 55.300 -0.132 0.000 1.133 119 M CB -0.303 32.212 32.600 -0.141 0.000 1.356 119 M HN 0.202 nan 8.290 nan 0.000 0.415 120 A N 1.208 123.981 122.820 -0.078 0.000 1.972 120 A HA -0.180 4.120 4.320 -0.034 0.000 0.219 120 A C 2.105 179.658 177.584 -0.052 0.000 1.169 120 A CA 1.719 53.722 52.037 -0.055 0.000 0.635 120 A CB -0.824 18.148 19.000 -0.046 0.000 0.810 120 A HN 0.615 nan 8.150 nan 0.000 0.446 121 R N -0.216 120.246 120.500 -0.063 0.000 2.237 121 R HA 0.070 4.390 4.340 -0.034 0.000 0.219 121 R C 0.947 177.217 176.300 -0.049 0.000 1.080 121 R CA 1.439 57.506 56.100 -0.055 0.000 0.995 121 R CB -0.422 29.840 30.300 -0.063 0.000 0.875 121 R HN 0.468 nan 8.270 nan 0.000 0.462 122 L N 1.143 122.334 121.223 -0.053 0.000 2.640 122 L HA 0.298 4.618 4.340 -0.034 0.000 0.230 122 L C 0.396 177.246 176.870 -0.032 0.000 1.123 122 L CA -0.394 54.420 54.840 -0.043 0.000 0.900 122 L CB 0.203 42.231 42.059 -0.051 0.000 1.146 122 L HN 0.077 nan 8.230 nan 0.000 0.484 123 L N 0.868 122.073 121.223 -0.031 0.000 2.426 123 L HA 0.100 4.420 4.340 -0.034 0.000 0.271 123 L C 0.574 177.434 176.870 -0.016 0.000 1.169 123 L CA -0.279 54.549 54.840 -0.020 0.000 0.836 123 L CB 0.304 42.350 42.059 -0.021 0.000 1.112 123 L HN 0.154 nan 8.230 nan 0.000 0.465 124 Q N 2.523 122.317 119.800 -0.009 0.000 2.394 124 Q HA 0.226 4.546 4.340 -0.034 0.000 0.248 124 Q C -2.084 173.911 176.000 -0.008 0.000 0.992 124 Q CA -1.715 54.083 55.803 -0.007 0.000 0.888 124 Q CB 0.097 28.834 28.738 -0.002 0.000 1.257 124 Q HN 0.311 nan 8.270 nan 0.000 0.462 125 P HA -0.031 nan 4.420 nan 0.000 0.263 125 P C 0.666 177.963 177.300 -0.005 0.000 1.175 125 P CA 1.227 64.322 63.100 -0.008 0.000 0.761 125 P CB 0.283 31.978 31.700 -0.008 0.000 0.794 126 G N 1.296 110.094 108.800 -0.004 0.000 2.304 126 G HA2 -0.235 3.705 3.960 -0.034 0.000 0.252 126 G HA3 -0.235 3.705 3.960 -0.034 0.000 0.252 126 G C 0.501 175.402 174.900 0.000 0.000 1.014 126 G CA 0.138 45.237 45.100 -0.001 0.000 0.619 126 G HN 0.885 nan 8.290 nan 0.000 0.525 127 A N 0.382 123.201 122.820 -0.001 0.000 2.366 127 A HA 0.761 5.061 4.320 -0.034 0.000 0.249 127 A C 0.627 178.208 177.584 -0.005 0.000 1.084 127 A CA 0.317 52.354 52.037 -0.001 0.000 0.794 127 A CB 0.460 19.460 19.000 -0.000 0.000 1.034 127 A HN 0.470 nan 8.150 nan 0.000 0.491 128 R N -0.238 120.259 120.500 -0.005 0.000 2.771 128 R HA 0.585 4.905 4.340 -0.034 0.000 0.274 128 R C -1.817 174.473 176.300 -0.016 0.000 0.987 128 R CA -0.805 55.290 56.100 -0.009 0.000 0.908 128 R CB 1.515 31.813 30.300 -0.003 0.000 1.213 128 R HN 0.622 nan 8.270 nan 0.000 0.468 129 L N 2.175 123.384 121.223 -0.023 0.000 2.341 129 L HA 0.560 4.880 4.340 -0.034 0.000 0.278 129 L C -1.363 175.481 176.870 -0.043 0.000 1.005 129 L CA -0.443 54.379 54.840 -0.031 0.000 0.818 129 L CB 1.524 43.564 42.059 -0.031 0.000 1.259 129 L HN 0.504 nan 8.230 nan 0.000 0.418 130 L N 4.224 125.412 121.223 -0.059 0.000 2.313 130 L HA 0.637 4.957 4.340 -0.034 0.000 0.283 130 L C -0.092 176.723 176.870 -0.092 0.000 1.013 130 L CA -0.399 54.383 54.840 -0.096 0.000 0.816 130 L CB 1.826 43.803 42.059 -0.137 0.000 1.236 130 L HN 0.654 nan 8.230 nan 0.000 0.419 131 T N 4.217 118.715 114.554 -0.094 0.000 2.861 131 T HA 0.651 4.981 4.350 -0.034 0.000 0.287 131 T C -0.627 174.012 174.700 -0.101 0.000 1.003 131 T CA -0.511 61.541 62.100 -0.079 0.000 0.977 131 T CB 0.984 69.832 68.868 -0.033 0.000 0.996 131 T HN 0.443 nan 8.240 nan 0.000 0.448 132 M N 3.791 123.320 119.600 -0.119 0.000 2.268 132 M HA 0.568 5.028 4.480 -0.034 0.000 0.344 132 M C -0.769 175.473 176.300 -0.097 0.000 1.106 132 M CA -0.763 54.463 55.300 -0.124 0.000 1.010 132 M CB 1.744 34.248 32.600 -0.159 0.000 1.649 132 M HN 0.521 nan 8.290 nan 0.000 0.443 133 E N 3.252 123.412 120.200 -0.067 0.000 2.281 133 E HA 0.291 4.621 4.350 -0.034 0.000 0.266 133 E C -0.248 176.324 176.600 -0.047 0.000 0.893 133 E CA -0.520 55.860 56.400 -0.033 0.000 0.798 133 E CB 1.255 30.972 29.700 0.028 0.000 1.245 133 E HN 0.692 nan 8.360 nan 0.000 0.410 134 M N 2.664 122.209 119.600 -0.091 0.000 2.349 134 M HA 0.243 4.702 4.480 -0.034 0.000 0.266 134 M C 0.545 176.796 176.300 -0.081 0.000 1.076 134 M CA 0.798 56.035 55.300 -0.104 0.000 1.126 134 M CB -0.087 32.401 32.600 -0.186 0.000 1.392 134 M HN 0.219 nan 8.290 nan 0.000 0.440 135 N N 2.536 121.187 118.700 -0.081 0.000 2.408 135 N HA 0.190 4.910 4.740 -0.034 0.000 0.257 135 N C -2.032 173.411 175.510 -0.112 0.000 1.064 135 N CA -1.802 51.152 53.050 -0.160 0.000 0.952 135 N CB 1.223 39.471 38.487 -0.397 0.000 1.093 135 N HN 0.036 nan 8.380 nan 0.000 0.490 136 P HA -0.108 nan 4.420 nan 0.000 0.217 136 P C 0.479 177.760 177.300 -0.032 0.000 1.150 136 P CA 1.125 64.198 63.100 -0.045 0.000 0.832 136 P CB 0.517 32.194 31.700 -0.037 0.000 0.787 137 D N -0.924 119.429 120.400 -0.078 0.000 2.117 137 D HA -0.174 4.445 4.640 -0.034 0.000 0.197 137 D C 2.008 178.378 176.300 0.116 0.000 0.987 137 D CA 1.258 55.249 54.000 -0.016 0.000 0.829 137 D CB -0.518 40.247 40.800 -0.058 0.000 0.961 137 D HN 0.200 nan 8.370 nan 0.000 0.460 138 Y N 1.239 121.537 120.300 -0.002 0.000 2.314 138 Y HA 0.054 4.583 4.550 -0.034 0.000 0.293 138 Y C 2.564 178.444 175.900 -0.034 0.000 1.129 138 Y CA -0.117 57.966 58.100 -0.028 0.000 1.201 138 Y CB -1.154 37.323 38.460 0.029 0.000 0.999 138 Y HN -0.097 nan 8.280 nan 0.000 0.541 139 A N 0.303 123.200 122.820 0.129 0.000 1.902 139 A HA -0.114 4.186 4.320 -0.034 0.000 0.217 139 A C 2.547 180.154 177.584 0.038 0.000 1.181 139 A CA 2.022 54.094 52.037 0.059 0.000 0.623 139 A CB -1.092 17.923 19.000 0.026 0.000 0.818 139 A HN 0.358 nan 8.150 nan 0.000 0.443 140 A N -0.085 122.758 122.820 0.038 0.000 1.898 140 A HA -0.056 4.243 4.320 -0.034 0.000 0.216 140 A C 2.111 179.705 177.584 0.017 0.000 1.181 140 A CA 1.449 53.500 52.037 0.024 0.000 0.620 140 A CB -0.606 18.406 19.000 0.020 0.000 0.819 140 A HN 0.504 nan 8.150 nan 0.000 0.442 141 I N -0.513 120.070 120.570 0.022 0.000 2.163 141 I HA -0.246 3.904 4.170 -0.034 0.000 0.243 141 I C 2.610 178.707 176.117 -0.033 0.000 1.085 141 I CA 1.808 63.095 61.300 -0.022 0.000 1.347 141 I CB -0.764 37.201 38.000 -0.059 0.000 1.044 141 I HN 0.243 nan 8.210 nan 0.000 0.408 142 T N -0.225 114.317 114.554 -0.020 0.000 2.684 142 T HA -0.281 4.049 4.350 -0.034 0.000 0.267 142 T C 1.830 176.529 174.700 -0.001 0.000 1.036 142 T CA 1.732 63.822 62.100 -0.016 0.000 1.148 142 T CB -0.266 68.604 68.868 0.003 0.000 0.863 142 T HN 0.276 nan 8.240 nan 0.000 0.436 143 Q N 1.120 120.924 119.800 0.006 0.000 2.096 143 Q HA -0.120 4.200 4.340 -0.034 0.000 0.204 143 Q C 2.221 178.232 176.000 0.019 0.000 0.982 143 Q CA 1.714 57.523 55.803 0.010 0.000 0.850 143 Q CB -0.266 28.479 28.738 0.011 0.000 0.901 143 Q HN 0.583 nan 8.270 nan 0.000 0.422 144 Q N -1.045 118.765 119.800 0.018 0.000 2.172 144 Q HA -0.115 4.205 4.340 -0.034 0.000 0.200 144 Q C 1.967 178.001 176.000 0.056 0.000 0.964 144 Q CA 1.341 57.164 55.803 0.034 0.000 0.855 144 Q CB -0.107 28.641 28.738 0.017 0.000 0.918 144 Q HN 0.381 nan 8.270 nan 0.000 0.444 145 M N 0.511 120.124 119.600 0.022 0.000 2.086 145 M HA -0.142 4.317 4.480 -0.034 0.000 0.261 145 M C 1.682 178.028 176.300 0.078 0.000 1.067 145 M CA 1.593 56.910 55.300 0.029 0.000 1.116 145 M CB -0.077 32.514 32.600 -0.016 0.000 1.348 145 M HN 0.146 nan 8.290 nan 0.000 0.407 146 L N -0.305 120.945 121.223 0.045 0.000 2.093 146 L HA -0.225 4.095 4.340 -0.034 0.000 0.208 146 L C 2.099 178.996 176.870 0.045 0.000 1.085 146 L CA 0.879 55.740 54.840 0.036 0.000 0.755 146 L CB -0.967 41.099 42.059 0.011 0.000 0.904 146 L HN 0.323 nan 8.230 nan 0.000 0.435 147 N N 0.041 118.773 118.700 0.053 0.000 2.069 147 N HA -0.240 4.480 4.740 -0.034 0.000 0.191 147 N C 1.715 177.256 175.510 0.052 0.000 1.031 147 N CA 1.438 54.513 53.050 0.042 0.000 0.852 147 N CB -0.546 37.968 38.487 0.044 0.000 1.018 147 N HN 0.217 nan 8.380 nan 0.000 0.423 148 F N 1.524 121.458 119.950 -0.027 0.000 2.134 148 F HA -0.105 4.402 4.527 -0.034 0.000 0.299 148 F C 2.104 177.886 175.800 -0.030 0.000 1.097 148 F CA 1.413 59.396 58.000 -0.028 0.000 1.264 148 F CB -0.225 38.756 39.000 -0.031 0.000 1.001 148 F HN 0.047 nan 8.300 nan 0.000 0.479 149 A N -0.130 122.798 122.820 0.179 0.000 2.172 149 A HA 0.197 4.497 4.320 -0.034 0.000 0.216 149 A C 1.894 179.458 177.584 -0.033 0.000 1.154 149 A CA 1.040 53.122 52.037 0.076 0.000 0.701 149 A CB -1.555 17.492 19.000 0.077 0.000 0.789 149 A HN 1.057 nan 8.150 nan 0.000 0.465 150 G N -1.640 107.127 108.800 -0.055 0.000 2.143 150 G HA2 -0.234 3.706 3.960 -0.034 0.000 0.248 150 G HA3 -0.234 3.706 3.960 -0.034 0.000 0.248 150 G C 0.467 175.345 174.900 -0.037 0.000 0.991 150 G CA 0.469 45.532 45.100 -0.062 0.000 0.689 150 G HN 0.549 nan 8.290 nan 0.000 0.522 151 L N 0.763 121.973 121.223 -0.022 0.000 2.667 151 L HA 0.142 4.461 4.340 -0.034 0.000 0.232 151 L C 2.674 179.534 176.870 -0.016 0.000 1.138 151 L CA 0.559 55.386 54.840 -0.020 0.000 0.921 151 L CB 0.172 42.219 42.059 -0.020 0.000 1.180 151 L HN 0.441 nan 8.230 nan 0.000 0.487 152 Q N -0.302 119.490 119.800 -0.012 0.000 2.226 152 Q HA -0.212 4.108 4.340 -0.034 0.000 0.204 152 Q C 0.617 176.612 176.000 -0.008 0.000 0.975 152 Q CA 1.551 57.349 55.803 -0.008 0.000 0.866 152 Q CB -0.316 28.420 28.738 -0.004 0.000 0.915 152 Q HN 0.380 nan 8.270 nan 0.000 0.440 153 D N 1.252 121.645 120.400 -0.011 0.000 2.317 153 D HA -0.015 4.605 4.640 -0.034 0.000 0.211 153 D C 1.098 177.393 176.300 -0.008 0.000 0.966 153 D CA 0.743 54.738 54.000 -0.009 0.000 0.876 153 D CB 0.141 40.935 40.800 -0.011 0.000 0.927 153 D HN 0.431 nan 8.370 nan 0.000 0.519 154 K N -0.227 120.166 120.400 -0.012 0.000 2.361 154 K HA 0.147 4.447 4.320 -0.034 0.000 0.194 154 K C 0.049 176.640 176.600 -0.015 0.000 1.032 154 K CA 0.169 56.447 56.287 -0.014 0.000 1.048 154 K CB 1.467 33.956 32.500 -0.019 0.000 0.842 154 K HN -0.092 nan 8.250 nan 0.000 0.526 155 V N 1.055 120.960 119.914 -0.015 0.000 2.735 155 V HA 0.255 4.355 4.120 -0.034 0.000 0.310 155 V C -0.473 175.610 176.094 -0.019 0.000 1.061 155 V CA -0.943 61.345 62.300 -0.020 0.000 0.913 155 V CB 2.026 33.837 31.823 -0.021 0.000 1.005 155 V HN -0.053 nan 8.190 nan 0.000 0.428 156 T N 5.161 119.696 114.554 -0.032 0.000 2.770 156 T HA 0.660 4.989 4.350 -0.034 0.000 0.283 156 T C -0.492 174.173 174.700 -0.060 0.000 0.988 156 T CA -0.140 61.937 62.100 -0.038 0.000 0.957 156 T CB 0.951 69.791 68.868 -0.048 0.000 0.930 156 T HN 0.345 nan 8.240 nan 0.000 0.443 157 I N 4.006 124.551 120.570 -0.042 0.000 2.307 157 I HA 0.310 4.460 4.170 -0.034 0.000 0.289 157 I C -0.208 175.876 176.117 -0.054 0.000 1.021 157 I CA -0.250 61.024 61.300 -0.044 0.000 1.224 157 I CB 0.706 38.695 38.000 -0.018 0.000 1.376 157 I HN 0.418 nan 8.210 nan 0.000 0.470 158 L N 6.345 127.514 121.223 -0.090 0.000 2.257 158 L HA 0.382 4.702 4.340 -0.034 0.000 0.290 158 L C 0.533 177.368 176.870 -0.058 0.000 1.044 158 L CA -0.298 54.485 54.840 -0.096 0.000 0.810 158 L CB 0.671 42.612 42.059 -0.196 0.000 1.193 158 L HN 0.631 nan 8.230 nan 0.000 0.425 159 N N 3.335 122.020 118.700 -0.026 0.000 2.482 159 N HA 0.452 5.172 4.740 -0.034 0.000 0.242 159 N C -0.345 175.153 175.510 -0.020 0.000 1.100 159 N CA -0.024 53.014 53.050 -0.019 0.000 0.946 159 N CB 0.637 39.121 38.487 -0.006 0.000 1.227 159 N HN 0.840 nan 8.380 nan 0.000 0.508 160 G N 1.055 109.834 108.800 -0.037 0.000 2.356 160 G HA2 0.459 4.398 3.960 -0.034 0.000 0.294 160 G HA3 0.459 4.398 3.960 -0.034 0.000 0.294 160 G C -1.738 173.128 174.900 -0.057 0.000 1.423 160 G CA -0.595 44.485 45.100 -0.033 0.000 0.806 160 G HN 0.592 nan 8.290 nan 0.000 0.527 161 A N 0.049 122.841 122.820 -0.047 0.000 2.363 161 A HA 0.603 4.902 4.320 -0.034 0.000 0.270 161 A C 1.742 179.299 177.584 -0.045 0.000 1.121 161 A CA 0.776 52.778 52.037 -0.059 0.000 0.800 161 A CB 0.562 19.544 19.000 -0.030 0.000 1.052 161 A HN 2.052 nan 8.150 nan 0.000 0.493 162 S N 1.660 117.327 115.700 -0.055 0.000 2.387 162 S HA -0.295 4.155 4.470 -0.034 0.000 0.230 162 S C 1.708 176.299 174.600 -0.015 0.000 1.035 162 S CA 1.570 59.737 58.200 -0.055 0.000 1.014 162 S CB -0.504 62.654 63.200 -0.070 0.000 0.836 162 S HN 0.885 nan 8.310 nan 0.000 0.466 163 Q N 1.389 121.197 119.800 0.013 0.000 2.224 163 Q HA -0.146 4.174 4.340 -0.034 0.000 0.203 163 Q C 0.767 176.777 176.000 0.018 0.000 0.970 163 Q CA 1.611 57.428 55.803 0.024 0.000 0.865 163 Q CB -0.545 28.217 28.738 0.039 0.000 0.922 163 Q HN 0.545 nan 8.270 nan 0.000 0.445 164 D N 0.793 121.201 120.400 0.014 0.000 2.216 164 D HA 0.095 4.714 4.640 -0.034 0.000 0.208 164 D C 2.188 178.504 176.300 0.026 0.000 0.960 164 D CA 0.511 54.523 54.000 0.020 0.000 0.861 164 D CB 0.140 40.951 40.800 0.019 0.000 0.985 164 D HN 0.237 nan 8.370 nan 0.000 0.493 165 L N 0.425 121.655 121.223 0.012 0.000 2.162 165 L HA 0.078 4.398 4.340 -0.034 0.000 0.205 165 L C 2.462 179.344 176.870 0.020 0.000 1.086 165 L CA 0.249 55.102 54.840 0.022 0.000 0.778 165 L CB -0.076 41.962 42.059 -0.034 0.000 0.928 165 L HN -0.089 nan 8.230 nan 0.000 0.446 166 I N 0.586 121.152 120.570 -0.006 0.000 2.151 166 I HA -0.238 3.912 4.170 -0.034 0.000 0.243 166 I C -0.492 175.638 176.117 0.022 0.000 1.080 166 I CA 1.615 62.911 61.300 -0.007 0.000 1.339 166 I CB -1.132 36.857 38.000 -0.018 0.000 1.039 166 I HN 0.210 nan 8.210 nan 0.000 0.409 167 P HA -0.115 nan 4.420 nan 0.000 0.234 167 P C 0.932 178.261 177.300 0.049 0.000 1.167 167 P CA 1.111 64.231 63.100 0.033 0.000 0.763 167 P CB 0.004 31.721 31.700 0.027 0.000 0.835 168 Q N -1.500 118.348 119.800 0.080 0.000 2.356 168 Q HA 0.170 4.489 4.340 -0.034 0.000 0.205 168 Q C 1.734 177.847 176.000 0.188 0.000 0.901 168 Q CA 0.075 55.946 55.803 0.114 0.000 0.938 168 Q CB -0.154 28.677 28.738 0.154 0.000 1.081 168 Q HN 0.300 nan 8.270 nan 0.000 0.517 169 L N 0.705 122.033 121.223 0.176 0.000 2.046 169 L HA -0.191 4.128 4.340 -0.034 0.000 0.208 169 L C 2.272 179.234 176.870 0.155 0.000 1.077 169 L CA 1.306 56.277 54.840 0.219 0.000 0.747 169 L CB -0.303 41.807 42.059 0.085 0.000 0.896 169 L HN 0.169 nan 8.230 nan 0.000 0.432 170 K N 0.244 120.693 120.400 0.083 0.000 2.025 170 K HA -0.173 4.127 4.320 -0.034 0.000 0.207 170 K C 2.165 178.784 176.600 0.031 0.000 1.049 170 K CA 1.428 57.745 56.287 0.051 0.000 0.933 170 K CB -0.037 32.483 32.500 0.032 0.000 0.714 170 K HN 0.272 nan 8.250 nan 0.000 0.438 171 K N 0.703 121.112 120.400 0.015 0.000 2.067 171 K HA -0.076 4.224 4.320 -0.034 0.000 0.203 171 K C 2.159 178.718 176.600 -0.069 0.000 1.048 171 K CA 0.911 57.186 56.287 -0.019 0.000 0.954 171 K CB 0.074 32.562 32.500 -0.019 0.000 0.737 171 K HN -0.031 nan 8.250 nan 0.000 0.444 172 K N -0.171 120.158 120.400 -0.117 0.000 2.137 172 K HA -0.049 4.251 4.320 -0.034 0.000 0.202 172 K C 0.798 177.073 176.600 -0.541 0.000 1.052 172 K CA 1.102 57.179 56.287 -0.350 0.000 0.961 172 K CB 0.230 32.446 32.500 -0.474 0.000 0.741 172 K HN 0.090 nan 8.250 nan 0.000 0.452 173 Y N 1.148 121.445 120.300 -0.006 0.000 2.507 173 Y HA 0.175 4.705 4.550 -0.033 0.000 0.254 173 Y C -0.537 175.359 175.900 -0.005 0.000 1.171 173 Y CA -0.469 57.627 58.100 -0.007 0.000 1.238 173 Y CB 0.612 39.066 38.460 -0.009 0.000 1.148 173 Y HN 0.116 nan 8.280 nan 0.000 0.525 174 D N -0.617 119.821 120.400 0.063 0.000 2.837 174 D HA -0.153 4.467 4.640 -0.034 0.000 0.230 174 D C -0.453 175.881 176.300 0.057 0.000 1.152 174 D CA 0.464 54.489 54.000 0.042 0.000 0.736 174 D CB -1.688 39.128 40.800 0.027 0.000 1.084 174 D HN 0.063 nan 8.370 nan 0.000 0.429 175 V N 0.546 120.505 119.914 0.074 0.000 2.583 175 V HA 0.149 4.249 4.120 -0.034 0.000 0.287 175 V C 1.410 177.527 176.094 0.038 0.000 1.051 175 V CA 0.019 62.351 62.300 0.055 0.000 1.010 175 V CB 1.892 33.749 31.823 0.057 0.000 0.988 175 V HN 0.039 nan 8.190 nan 0.000 0.478 176 D N 2.704 123.121 120.400 0.029 0.000 2.458 176 D HA 0.068 4.688 4.640 -0.034 0.000 0.252 176 D C 0.795 177.109 176.300 0.023 0.000 1.221 176 D CA 1.282 55.297 54.000 0.025 0.000 0.985 176 D CB 0.385 41.199 40.800 0.023 0.000 1.050 176 D HN 0.715 nan 8.370 nan 0.000 0.411 177 T N -1.490 113.078 114.554 0.023 0.000 2.906 177 T HA 0.632 4.962 4.350 -0.034 0.000 0.295 177 T C -0.173 174.537 174.700 0.017 0.000 1.075 177 T CA -0.932 61.180 62.100 0.020 0.000 1.005 177 T CB 1.211 70.097 68.868 0.030 0.000 1.136 177 T HN 0.070 nan 8.240 nan 0.000 0.498 178 L N 1.834 123.063 121.223 0.010 0.000 2.334 178 L HA 0.401 4.721 4.340 -0.034 0.000 0.277 178 L C 0.700 177.580 176.870 0.016 0.000 1.075 178 L CA -0.846 53.997 54.840 0.006 0.000 0.804 178 L CB 0.884 42.938 42.059 -0.009 0.000 1.174 178 L HN 0.765 nan 8.230 nan 0.000 0.438 179 D N 1.875 122.284 120.400 0.015 0.000 2.271 179 D HA 0.081 4.701 4.640 -0.034 0.000 0.206 179 D C 0.256 176.555 176.300 -0.002 0.000 0.967 179 D CA 1.123 55.134 54.000 0.019 0.000 0.867 179 D CB 0.790 41.607 40.800 0.029 0.000 0.960 179 D HN 0.380 nan 8.370 nan 0.000 0.509 180 M N 0.501 120.097 119.600 -0.007 0.000 2.465 180 M HA 0.306 4.766 4.480 -0.034 0.000 0.284 180 M C -2.323 173.975 176.300 -0.003 0.000 1.212 180 M CA -0.522 54.768 55.300 -0.018 0.000 0.910 180 M CB 2.875 35.459 32.600 -0.027 0.000 1.725 180 M HN -0.393 nan 8.290 nan 0.000 0.477 181 V N 3.729 123.648 119.914 0.007 0.000 2.577 181 V HA 0.534 4.633 4.120 -0.034 0.000 0.303 181 V C -1.406 174.712 176.094 0.040 0.000 1.042 181 V CA -0.607 61.690 62.300 -0.006 0.000 0.872 181 V CB 1.799 33.597 31.823 -0.041 0.000 0.998 181 V HN 0.719 nan 8.190 nan 0.000 0.423 182 F N 6.183 126.047 119.950 -0.143 0.000 2.388 182 F HA 0.744 5.251 4.527 -0.034 0.000 0.358 182 F C -0.732 174.912 175.800 -0.259 0.000 1.122 182 F CA -1.316 56.588 58.000 -0.159 0.000 1.056 182 F CB 1.202 40.134 39.000 -0.114 0.000 1.155 182 F HN 0.294 nan 8.300 nan 0.000 0.461 183 L N 6.430 127.129 121.223 -0.874 0.000 2.257 183 L HA 0.363 4.683 4.340 -0.034 0.000 0.290 183 L C -0.065 176.073 176.870 -1.220 0.000 1.044 183 L CA 0.085 54.271 54.840 -1.090 0.000 0.810 183 L CB 1.124 42.362 42.059 -1.367 0.000 1.193 183 L HN 0.554 nan 8.230 nan 0.000 0.425 184 D N -0.152 119.805 120.400 -0.739 0.000 2.783 184 D HA 0.054 4.674 4.640 -0.034 0.000 0.306 184 D C 0.241 176.573 176.300 0.054 0.000 1.633 184 D CA -0.077 53.722 54.000 -0.335 0.000 0.796 184 D CB 0.289 40.794 40.800 -0.492 0.000 1.230 184 D HN 0.553 nan 8.370 nan 0.000 0.441 185 H N -1.864 117.170 119.070 -0.060 0.000 3.348 185 H HA 0.386 4.922 4.556 -0.033 0.000 0.199 185 H C 0.030 175.457 175.328 0.165 0.000 1.596 185 H CA -0.595 55.425 56.048 -0.046 0.000 1.703 185 H CB -0.841 28.810 29.762 -0.185 0.000 1.296 185 H HN -0.134 nan 8.280 nan 0.000 0.970 186 W N 1.582 122.813 121.300 -0.115 0.000 2.295 186 W HA 0.093 4.731 4.660 -0.036 0.000 0.335 186 W C 1.194 177.524 176.519 -0.315 0.000 1.351 186 W CA -0.492 56.744 57.345 -0.181 0.000 1.273 186 W CB 0.057 29.425 29.460 -0.152 0.000 1.214 186 W HN 0.549 nan 8.180 nan 0.000 0.563 187 K N 1.567 121.899 120.400 -0.113 0.000 2.211 187 K HA -0.146 4.154 4.320 -0.034 0.000 0.203 187 K C 1.187 177.559 176.600 -0.380 0.000 1.050 187 K CA 1.380 57.369 56.287 -0.497 0.000 0.945 187 K CB -0.501 31.747 32.500 -0.420 0.000 0.732 187 K HN 0.517 nan 8.250 nan 0.000 0.451 188 D N 0.116 120.414 120.400 -0.170 0.000 2.363 188 D HA -0.096 4.524 4.640 -0.034 0.000 0.226 188 D C 1.024 177.293 176.300 -0.052 0.000 1.020 188 D CA 0.319 54.260 54.000 -0.098 0.000 0.892 188 D CB 0.154 40.911 40.800 -0.072 0.000 0.900 188 D HN -0.059 nan 8.370 nan 0.000 0.531 189 R N -0.595 119.851 120.500 -0.090 0.000 2.397 189 R HA 0.089 4.409 4.340 -0.034 0.000 0.241 189 R C 1.072 177.386 176.300 0.023 0.000 0.914 189 R CA -0.198 55.856 56.100 -0.075 0.000 1.071 189 R CB -0.581 29.604 30.300 -0.193 0.000 1.116 189 R HN 0.193 nan 8.270 nan 0.000 0.524 190 Y N 1.075 121.244 120.300 -0.217 0.000 2.128 190 Y HA -0.195 4.337 4.550 -0.031 0.000 0.284 190 Y C 2.212 178.108 175.900 -0.007 0.000 1.154 190 Y CA 0.725 58.710 58.100 -0.191 0.000 1.149 190 Y CB -0.686 37.444 38.460 -0.550 0.000 0.976 190 Y HN -0.037 nan 8.280 nan 0.000 0.505 191 L N 0.627 122.007 121.223 0.262 0.000 2.027 191 L HA -0.040 4.280 4.340 -0.034 0.000 0.206 191 L C -0.752 176.161 176.870 0.073 0.000 1.074 191 L CA 1.813 56.782 54.840 0.215 0.000 0.745 191 L CB -1.869 40.260 42.059 0.118 0.000 0.898 191 L HN -0.014 nan 8.230 nan 0.000 0.433 192 P HA -0.126 nan 4.420 nan 0.000 0.215 192 P C 0.879 178.210 177.300 0.051 0.000 1.153 192 P CA 1.592 64.712 63.100 0.032 0.000 0.853 192 P CB -0.065 31.658 31.700 0.038 0.000 0.788 193 D N -1.729 118.725 120.400 0.090 0.000 2.183 193 D HA -0.070 4.550 4.640 -0.034 0.000 0.203 193 D C 1.846 178.178 176.300 0.053 0.000 0.969 193 D CA 1.159 55.206 54.000 0.079 0.000 0.842 193 D CB -0.889 39.988 40.800 0.129 0.000 0.957 193 D HN 0.120 nan 8.370 nan 0.000 0.484 194 T N 1.017 115.624 114.554 0.088 0.000 2.708 194 T HA -0.075 4.254 4.350 -0.034 0.000 0.266 194 T C 2.170 176.918 174.700 0.081 0.000 1.037 194 T CA 0.661 62.830 62.100 0.116 0.000 1.146 194 T CB -0.216 68.789 68.868 0.229 0.000 0.865 194 T HN 0.136 nan 8.240 nan 0.000 0.435 195 L N 0.264 121.512 121.223 0.043 0.000 2.141 195 L HA -0.005 4.315 4.340 -0.034 0.000 0.209 195 L C 2.398 179.280 176.870 0.019 0.000 1.094 195 L CA 0.563 55.415 54.840 0.020 0.000 0.763 195 L CB -0.489 41.548 42.059 -0.037 0.000 0.908 195 L HN 0.208 nan 8.230 nan 0.000 0.437 196 L N -0.175 121.058 121.223 0.017 0.000 2.056 196 L HA -0.155 4.165 4.340 -0.034 0.000 0.207 196 L C 2.308 179.178 176.870 0.001 0.000 1.078 196 L CA 1.593 56.440 54.840 0.012 0.000 0.749 196 L CB -0.356 41.714 42.059 0.017 0.000 0.901 196 L HN 0.083 nan 8.230 nan 0.000 0.433 197 L N -0.464 120.755 121.223 -0.007 0.000 2.042 197 L HA -0.215 4.104 4.340 -0.034 0.000 0.210 197 L C 2.701 179.539 176.870 -0.054 0.000 1.076 197 L CA 1.627 56.449 54.840 -0.030 0.000 0.749 197 L CB -0.724 41.313 42.059 -0.037 0.000 0.893 197 L HN 0.395 nan 8.230 nan 0.000 0.432 198 E N 0.774 120.936 120.200 -0.063 0.000 2.072 198 E HA -0.261 4.069 4.350 -0.034 0.000 0.191 198 E C 2.124 178.709 176.600 -0.025 0.000 0.985 198 E CA 1.320 57.662 56.400 -0.097 0.000 0.801 198 E CB 0.018 29.668 29.700 -0.083 0.000 0.750 198 E HN 0.351 nan 8.360 nan 0.000 0.452 199 K N 0.078 120.478 120.400 0.001 0.000 2.103 199 K HA -0.125 4.174 4.320 -0.034 0.000 0.207 199 K C 1.976 178.582 176.600 0.011 0.000 1.048 199 K CA 1.584 57.880 56.287 0.015 0.000 0.930 199 K CB -0.174 32.337 32.500 0.018 0.000 0.716 199 K HN 0.201 nan 8.250 nan 0.000 0.444 200 C N 0.331 119.633 119.300 0.003 0.000 2.539 200 C HA 0.187 4.627 4.460 -0.034 0.000 0.271 200 C C 1.283 176.276 174.990 0.005 0.000 1.412 200 C CA 0.382 59.404 59.018 0.006 0.000 1.729 200 C CB -1.062 26.682 27.740 0.006 0.000 1.739 200 C HN 0.798 nan 8.230 nan 0.000 0.570 201 G N 0.673 109.473 108.800 -0.001 0.000 2.147 201 G HA2 -0.260 3.680 3.960 -0.034 0.000 0.244 201 G HA3 -0.260 3.680 3.960 -0.034 0.000 0.244 201 G C 0.458 175.357 174.900 -0.001 0.000 1.005 201 G CA 0.292 45.396 45.100 0.006 0.000 0.713 201 G HN 0.550 nan 8.290 nan 0.000 0.515 202 L N -0.706 120.504 121.223 -0.022 0.000 2.567 202 L HA 0.393 4.713 4.340 -0.034 0.000 0.225 202 L C 1.366 178.214 176.870 -0.036 0.000 1.119 202 L CA 0.179 55.007 54.840 -0.021 0.000 0.871 202 L CB 0.048 42.093 42.059 -0.023 0.000 1.036 202 L HN 0.236 nan 8.230 nan 0.000 0.459 203 L N 0.507 121.679 121.223 -0.085 0.000 2.343 203 L HA 0.469 4.788 4.340 -0.034 0.000 0.275 203 L C -0.005 176.893 176.870 0.045 0.000 1.056 203 L CA -0.598 54.174 54.840 -0.113 0.000 0.804 203 L CB 1.355 43.113 42.059 -0.502 0.000 1.203 203 L HN 0.149 nan 8.230 nan 0.000 0.440 204 R N 0.626 121.211 120.500 0.141 0.000 2.892 204 R HA 0.514 4.834 4.340 -0.034 0.000 0.265 204 R C -1.055 175.394 176.300 0.248 0.000 1.025 204 R CA -1.137 55.073 56.100 0.183 0.000 0.982 204 R CB 1.179 31.538 30.300 0.097 0.000 1.185 204 R HN 0.291 nan 8.270 nan 0.000 0.484 205 K N 0.657 121.130 120.400 0.123 0.000 2.466 205 K HA 0.084 4.383 4.320 -0.034 0.000 0.278 205 K C 0.598 177.230 176.600 0.054 0.000 1.048 205 K CA 1.576 57.870 56.287 0.011 0.000 1.088 205 K CB 0.362 32.839 32.500 -0.038 0.000 0.884 205 K HN 0.933 nan 8.250 nan 0.000 0.478 206 G N 2.400 111.234 108.800 0.058 0.000 2.194 206 G HA2 -0.252 3.688 3.960 -0.034 0.000 0.236 206 G HA3 -0.252 3.688 3.960 -0.034 0.000 0.236 206 G C 0.250 175.196 174.900 0.077 0.000 0.987 206 G CA -0.049 45.096 45.100 0.076 0.000 0.635 206 G HN 0.579 nan 8.290 nan 0.000 0.520 207 T N 1.645 116.269 114.554 0.117 0.000 2.871 207 T HA 0.381 4.710 4.350 -0.034 0.000 0.296 207 T C 0.659 175.400 174.700 0.068 0.000 0.998 207 T CA 0.337 62.489 62.100 0.085 0.000 1.162 207 T CB 1.797 70.725 68.868 0.100 0.000 0.947 207 T HN 0.513 nan 8.240 nan 0.000 0.536 208 V N 5.890 125.777 119.914 -0.045 0.000 2.385 208 V HA 0.210 4.310 4.120 -0.034 0.000 0.269 208 V C 0.031 176.129 176.094 0.007 0.000 1.043 208 V CA -0.801 61.438 62.300 -0.103 0.000 0.906 208 V CB 0.664 32.242 31.823 -0.408 0.000 0.995 208 V HN 0.559 nan 8.190 nan 0.000 0.467 209 L N 6.164 127.450 121.223 0.105 0.000 2.292 209 L HA 0.542 4.861 4.340 -0.034 0.000 0.284 209 L C -0.360 176.585 176.870 0.125 0.000 1.065 209 L CA -0.139 54.774 54.840 0.121 0.000 0.806 209 L CB 1.258 43.437 42.059 0.198 0.000 1.175 209 L HN 0.529 nan 8.230 nan 0.000 0.431 210 L N 3.615 124.908 121.223 0.116 0.000 2.372 210 L HA 0.828 5.147 4.340 -0.034 0.000 0.274 210 L C -0.590 176.361 176.870 0.136 0.000 0.988 210 L CA -0.276 54.671 54.840 0.179 0.000 0.833 210 L CB 1.497 43.678 42.059 0.202 0.000 1.236 210 L HN 0.664 nan 8.230 nan 0.000 0.410 211 A N 3.490 126.379 122.820 0.116 0.000 2.304 211 A HA 0.600 4.900 4.320 -0.034 0.000 0.314 211 A C -0.829 176.829 177.584 0.123 0.000 1.187 211 A CA -0.607 51.398 52.037 -0.053 0.000 0.810 211 A CB 0.685 19.705 19.000 0.034 0.000 1.183 211 A HN 0.683 nan 8.150 nan 0.000 0.487 212 D N 1.193 121.605 120.400 0.020 0.000 2.344 212 D HA 0.272 4.892 4.640 -0.034 0.000 0.244 212 D C 0.327 176.754 176.300 0.212 0.000 1.134 212 D CA 0.722 54.822 54.000 0.166 0.000 0.930 212 D CB 0.222 41.094 40.800 0.121 0.000 1.175 212 D HN 0.646 nan 8.370 nan 0.000 0.437 213 N N 0.002 118.800 118.700 0.164 0.000 2.780 213 N HA -0.203 4.517 4.740 -0.034 0.000 0.248 213 N C 0.780 176.345 175.510 0.091 0.000 1.102 213 N CA 0.584 53.701 53.050 0.112 0.000 0.697 213 N CB -1.381 37.154 38.487 0.079 0.000 1.028 213 N HN 0.242 nan 8.380 nan 0.000 0.554 214 V N -3.070 116.938 119.914 0.156 0.000 3.217 214 V HA 0.042 4.141 4.120 -0.034 0.000 0.264 214 V C 1.606 177.767 176.094 0.113 0.000 1.135 214 V CA 0.961 63.359 62.300 0.163 0.000 1.142 214 V CB -0.200 31.788 31.823 0.276 0.000 0.754 214 V HN 0.341 nan 8.190 nan 0.000 0.484 215 I N 0.202 120.835 120.570 0.104 0.000 2.899 215 I HA 0.276 4.426 4.170 -0.034 0.000 0.257 215 I C 0.711 176.845 176.117 0.029 0.000 1.115 215 I CA 0.911 62.246 61.300 0.059 0.000 1.451 215 I CB 0.234 38.274 38.000 0.067 0.000 1.251 215 I HN 0.210 nan 8.210 nan 0.000 0.456 216 V N 2.492 122.428 119.914 0.037 0.000 2.569 216 V HA 0.276 4.375 4.120 -0.034 0.000 0.301 216 V C -1.984 174.130 176.094 0.034 0.000 1.044 216 V CA -0.818 61.495 62.300 0.023 0.000 0.874 216 V CB 2.104 33.943 31.823 0.027 0.000 1.002 216 V HN -0.038 nan 8.190 nan 0.000 0.424 217 P HA 0.126 nan 4.420 nan 0.000 0.226 217 P C 0.725 178.001 177.300 -0.040 0.000 1.153 217 P CA 1.451 64.538 63.100 -0.022 0.000 0.777 217 P CB 0.096 31.774 31.700 -0.036 0.000 0.794 218 G N -1.764 107.011 108.800 -0.043 0.000 2.675 218 G HA2 -0.022 3.917 3.960 -0.034 0.000 0.686 218 G HA3 -0.022 3.917 3.960 -0.034 0.000 0.686 218 G C -0.597 174.234 174.900 -0.115 0.000 1.215 218 G CA -0.422 44.651 45.100 -0.046 0.000 0.777 218 G HN 0.079 nan 8.290 nan 0.000 0.638 219 T N 2.645 117.146 114.554 -0.088 0.000 3.428 219 T HA 0.626 4.956 4.350 -0.034 0.000 0.301 219 T C -1.046 173.666 174.700 0.020 0.000 1.323 219 T CA -0.274 61.744 62.100 -0.137 0.000 1.647 219 T CB 0.999 69.654 68.868 -0.353 0.000 0.871 219 T HN 0.331 nan 8.240 nan 0.000 0.627 220 P HA -0.030 nan 4.420 nan 0.000 0.217 220 P C 1.267 178.598 177.300 0.052 0.000 1.151 220 P CA 1.009 64.123 63.100 0.023 0.000 0.828 220 P CB 0.225 31.924 31.700 -0.002 0.000 0.788 221 D N -0.226 120.209 120.400 0.059 0.000 2.097 221 D HA -0.211 4.409 4.640 -0.034 0.000 0.197 221 D C 2.004 178.389 176.300 0.141 0.000 0.984 221 D CA 0.881 54.929 54.000 0.081 0.000 0.826 221 D CB -1.469 39.364 40.800 0.055 0.000 0.973 221 D HN 0.137 nan 8.370 nan 0.000 0.460 222 F N 0.892 120.860 119.950 0.029 0.000 2.069 222 F HA -0.153 4.351 4.527 -0.038 0.000 0.298 222 F C 2.225 178.077 175.800 0.087 0.000 1.113 222 F CA 1.188 59.232 58.000 0.073 0.000 1.214 222 F CB -0.396 38.665 39.000 0.102 0.000 0.978 222 F HN -0.001 nan 8.300 nan 0.000 0.474 223 L N 0.628 121.910 121.223 0.098 0.000 2.056 223 L HA -0.015 4.305 4.340 -0.034 0.000 0.207 223 L C 2.513 179.327 176.870 -0.092 0.000 1.078 223 L CA 1.985 56.812 54.840 -0.023 0.000 0.749 223 L CB -1.347 40.771 42.059 0.099 0.000 0.901 223 L HN 0.212 nan 8.230 nan 0.000 0.433 224 A N -1.601 121.204 122.820 -0.025 0.000 1.902 224 A HA -0.284 4.015 4.320 -0.034 0.000 0.217 224 A C 2.281 179.837 177.584 -0.047 0.000 1.181 224 A CA 1.819 53.840 52.037 -0.026 0.000 0.623 224 A CB -1.104 17.903 19.000 0.013 0.000 0.818 224 A HN 0.596 nan 8.150 nan 0.000 0.443 225 Y N 1.060 121.276 120.300 -0.141 0.000 2.114 225 Y HA -0.208 4.319 4.550 -0.039 0.000 0.284 225 Y C 2.555 178.340 175.900 -0.192 0.000 1.143 225 Y CA 2.518 60.537 58.100 -0.135 0.000 1.135 225 Y CB -0.372 38.018 38.460 -0.118 0.000 0.980 225 Y HN 0.197 nan 8.280 nan 0.000 0.499 226 V N -0.747 118.946 119.914 -0.368 0.000 2.427 226 V HA -0.217 3.882 4.120 -0.034 0.000 0.248 226 V C 2.151 178.099 176.094 -0.244 0.000 1.051 226 V CA 2.085 64.094 62.300 -0.485 0.000 1.048 226 V CB -0.859 30.444 31.823 -0.866 0.000 0.666 226 V HN 0.328 nan 8.190 nan 0.000 0.456 227 R N 1.153 121.534 120.500 -0.199 0.000 2.189 227 R HA 0.061 4.380 4.340 -0.034 0.000 0.223 227 R C 2.256 178.496 176.300 -0.099 0.000 1.092 227 R CA 1.199 57.235 56.100 -0.107 0.000 0.989 227 R CB -0.535 29.715 30.300 -0.084 0.000 0.876 227 R HN 0.656 nan 8.270 nan 0.000 0.457 228 G N -0.413 108.298 108.800 -0.148 0.000 2.986 228 G HA2 -0.055 3.885 3.960 -0.034 0.000 0.213 228 G HA3 -0.055 3.885 3.960 -0.034 0.000 0.213 228 G C 0.127 174.929 174.900 -0.164 0.000 1.156 228 G CA -0.229 44.789 45.100 -0.136 0.000 0.763 228 G HN 0.140 nan 8.290 nan 0.000 0.547 229 S N 0.350 115.931 115.700 -0.198 0.000 2.480 229 S HA 0.364 4.813 4.470 -0.034 0.000 0.286 229 S C 1.700 176.275 174.600 -0.042 0.000 1.180 229 S CA 0.233 58.336 58.200 -0.161 0.000 1.075 229 S CB 1.340 64.434 63.200 -0.176 0.000 0.996 229 S HN 0.291 nan 8.310 nan 0.000 0.487 230 S N 3.433 119.099 115.700 -0.058 0.000 2.555 230 S HA -0.003 4.446 4.470 -0.034 0.000 0.230 230 S C 1.304 175.842 174.600 -0.103 0.000 0.978 230 S CA 0.491 58.656 58.200 -0.059 0.000 0.934 230 S CB -0.165 63.000 63.200 -0.058 0.000 0.766 230 S HN 0.550 nan 8.310 nan 0.000 0.533 231 S N 0.589 116.211 115.700 -0.131 0.000 2.593 231 S HA 0.411 4.860 4.470 -0.034 0.000 0.217 231 S C -0.478 173.791 174.600 -0.551 0.000 0.966 231 S CA -0.164 57.828 58.200 -0.347 0.000 0.914 231 S CB -0.188 62.809 63.200 -0.338 0.000 0.776 231 S HN 0.524 nan 8.310 nan 0.000 0.523 232 F N 1.446 121.381 119.950 -0.026 0.000 2.565 232 F HA 0.469 4.979 4.527 -0.028 0.000 0.313 232 F C -0.030 175.763 175.800 -0.010 0.000 1.091 232 F CA -1.058 56.952 58.000 0.017 0.000 0.915 232 F CB 1.381 40.398 39.000 0.028 0.000 1.208 232 F HN -0.212 nan 8.300 nan 0.000 0.453 233 E N 2.153 122.471 120.200 0.196 0.000 2.145 233 E HA 0.418 4.748 4.350 -0.034 0.000 0.270 233 E C -1.226 175.466 176.600 0.154 0.000 0.906 233 E CA -0.257 56.219 56.400 0.127 0.000 0.761 233 E CB 1.795 31.547 29.700 0.086 0.000 1.116 233 E HN 0.525 nan 8.360 nan 0.000 0.408 234 C N 2.066 121.433 119.300 0.111 0.000 2.435 234 C HA 0.736 5.176 4.460 -0.034 0.000 0.333 234 C C 0.264 175.304 174.990 0.082 0.000 1.202 234 C CA -0.486 58.595 59.018 0.105 0.000 1.830 234 C CB 1.408 29.185 27.740 0.061 0.000 2.326 234 C HN 0.598 nan 8.230 nan 0.000 0.507 235 T N 0.593 115.207 114.554 0.100 0.000 2.921 235 T HA 0.341 4.670 4.350 -0.034 0.000 0.297 235 T C -1.239 173.447 174.700 -0.023 0.000 1.013 235 T CA -0.291 61.803 62.100 -0.011 0.000 0.990 235 T CB 1.002 69.849 68.868 -0.035 0.000 1.023 235 T HN 0.748 nan 8.240 nan 0.000 0.447 236 H N 1.639 120.577 119.070 -0.220 0.000 2.467 236 H HA 0.516 5.069 4.556 -0.005 0.000 0.326 236 H C -1.509 173.611 175.328 -0.347 0.000 1.094 236 H CA -0.624 55.336 56.048 -0.146 0.000 1.253 236 H CB 0.418 30.140 29.762 -0.066 0.000 1.439 236 H HN 0.566 nan 8.280 nan 0.000 0.479 237 Y N 2.976 122.964 120.300 -0.519 0.000 2.478 237 Y HA 0.224 4.755 4.550 -0.032 0.000 0.329 237 Y C 0.419 176.021 175.900 -0.497 0.000 0.967 237 Y CA -0.608 57.290 58.100 -0.337 0.000 1.255 237 Y CB 1.238 39.612 38.460 -0.143 0.000 1.103 237 Y HN 0.540 nan 8.280 nan 0.000 0.497 238 S N 2.284 117.838 115.700 -0.242 0.000 2.549 238 S HA 0.547 4.997 4.470 -0.034 0.000 0.279 238 S C 0.216 174.746 174.600 -0.116 0.000 1.321 238 S CA 0.184 58.304 58.200 -0.132 0.000 1.054 238 S CB 0.746 63.945 63.200 -0.002 0.000 0.899 238 S HN 0.752 nan 8.310 nan 0.000 0.497 239 S N 2.734 118.312 115.700 -0.203 0.000 3.576 239 S HA 0.669 5.118 4.470 -0.034 0.000 0.321 239 S C -2.180 172.063 174.600 -0.595 0.000 1.174 239 S CA -0.517 57.551 58.200 -0.220 0.000 1.102 239 S CB 0.020 63.211 63.200 -0.015 0.000 1.467 239 S HN 0.696 nan 8.310 nan 0.000 0.701 240 Y N 0.755 121.082 120.300 0.044 0.000 2.492 240 Y HA 0.587 5.121 4.550 -0.026 0.000 0.346 240 Y C -0.420 175.501 175.900 0.035 0.000 0.997 240 Y CA -0.840 57.285 58.100 0.043 0.000 1.025 240 Y CB 1.349 39.831 38.460 0.036 0.000 1.263 240 Y HN 0.594 nan 8.280 nan 0.000 0.454 241 L N 4.876 126.206 121.223 0.179 0.000 2.559 241 L HA 0.015 4.335 4.340 -0.034 0.000 0.282 241 L C 0.516 177.464 176.870 0.130 0.000 1.232 241 L CA -0.255 54.679 54.840 0.157 0.000 0.885 241 L CB 0.225 42.389 42.059 0.175 0.000 1.131 241 L HN 0.648 nan 8.230 nan 0.000 0.498 242 E N 5.020 125.228 120.200 0.013 0.000 2.652 242 E HA -0.225 4.105 4.350 -0.034 0.000 0.255 242 E C -0.313 176.227 176.600 -0.100 0.000 0.952 242 E CA 0.205 56.386 56.400 -0.364 0.000 0.947 242 E CB -0.424 28.875 29.700 -0.669 0.000 0.912 242 E HN 0.672 nan 8.360 nan 0.000 0.489 243 Y N -0.659 119.733 120.300 0.154 0.000 4.604 243 Y HA -0.282 4.249 4.550 -0.032 0.000 0.230 243 Y C 0.301 176.332 175.900 0.219 0.000 1.066 243 Y CA 1.185 59.387 58.100 0.170 0.000 1.990 243 Y CB -2.424 36.126 38.460 0.151 0.000 1.619 243 Y HN 0.577 nan 8.280 nan 0.000 0.649 244 M N -0.880 118.877 119.600 0.262 0.000 2.520 244 M HA 0.334 4.794 4.480 -0.034 0.000 0.283 244 M C -0.077 176.305 176.300 0.137 0.000 1.237 244 M CA -0.897 54.515 55.300 0.187 0.000 0.885 244 M CB 2.334 35.036 32.600 0.170 0.000 1.727 244 M HN -0.079 nan 8.290 nan 0.000 0.468 245 K N 1.762 122.214 120.400 0.086 0.000 2.751 245 K HA 0.427 4.726 4.320 -0.034 0.000 0.252 245 K C -1.236 175.463 176.600 0.164 0.000 1.277 245 K CA -0.126 56.201 56.287 0.067 0.000 1.226 245 K CB -0.195 32.307 32.500 0.004 0.000 1.658 245 K HN 0.290 nan 8.250 nan 0.000 0.303 246 V N 1.430 121.501 119.914 0.262 0.000 2.623 246 V HA 0.129 4.228 4.120 -0.034 0.000 0.304 246 V C 0.094 176.317 176.094 0.215 0.000 1.054 246 V CA -1.119 61.297 62.300 0.195 0.000 0.882 246 V CB 2.101 33.986 31.823 0.104 0.000 1.002 246 V HN 0.113 nan 8.190 nan 0.000 0.424 247 V N 4.178 124.147 119.914 0.092 0.000 2.673 247 V HA 0.222 4.322 4.120 -0.034 0.000 0.303 247 V C 0.122 176.179 176.094 -0.062 0.000 1.046 247 V CA 0.827 63.046 62.300 -0.136 0.000 1.126 247 V CB 1.197 32.948 31.823 -0.120 0.000 0.934 247 V HN 1.032 nan 8.190 nan 0.000 0.487 248 D N 1.738 122.075 120.400 -0.105 0.000 2.798 248 D HA 0.819 5.439 4.640 -0.034 0.000 0.308 248 D C -0.236 176.068 176.300 0.006 0.000 1.187 248 D CA 0.350 54.350 54.000 0.000 0.000 1.033 248 D CB 2.250 43.078 40.800 0.046 0.000 1.445 248 D HN 0.799 nan 8.370 nan 0.000 0.550 249 G N -0.527 108.318 108.800 0.075 0.000 2.576 249 G HA2 0.527 4.466 3.960 -0.034 0.000 0.290 249 G HA3 0.527 4.466 3.960 -0.034 0.000 0.290 249 G C -1.716 173.235 174.900 0.086 0.000 1.442 249 G CA -0.666 44.447 45.100 0.023 0.000 0.792 249 G HN 0.414 nan 8.290 nan 0.000 0.491 250 L N 0.136 121.379 121.223 0.034 0.000 2.325 250 L HA 0.673 4.993 4.340 -0.034 0.000 0.278 250 L C -0.263 176.734 176.870 0.211 0.000 1.023 250 L CA -0.888 54.044 54.840 0.153 0.000 0.811 250 L CB 2.054 44.196 42.059 0.139 0.000 1.249 250 L HN 0.542 nan 8.230 nan 0.000 0.431 251 E N 2.604 122.987 120.200 0.306 0.000 2.158 251 E HA 0.264 4.594 4.350 -0.034 0.000 0.271 251 E C -1.008 175.788 176.600 0.326 0.000 0.911 251 E CA -0.594 56.017 56.400 0.352 0.000 0.767 251 E CB 1.481 31.410 29.700 0.381 0.000 1.120 251 E HN 0.313 nan 8.360 nan 0.000 0.405 252 K N 2.540 123.148 120.400 0.347 0.000 2.183 252 K HA 0.717 5.016 4.320 -0.034 0.000 0.274 252 K C -1.498 175.241 176.600 0.232 0.000 1.009 252 K CA -0.654 55.804 56.287 0.285 0.000 0.888 252 K CB 1.099 33.821 32.500 0.370 0.000 1.078 252 K HN 0.472 nan 8.250 nan 0.000 0.459 253 A N 6.277 129.223 122.820 0.210 0.000 2.410 253 A HA 0.423 4.723 4.320 -0.034 0.000 0.289 253 A C -0.756 177.042 177.584 0.357 0.000 1.200 253 A CA -0.784 51.393 52.037 0.234 0.000 0.751 253 A CB 0.343 19.363 19.000 0.032 0.000 1.161 253 A HN 0.767 nan 8.150 nan 0.000 0.459 254 I N 2.859 123.620 120.570 0.318 0.000 2.325 254 I HA 0.138 4.288 4.170 -0.034 0.000 0.291 254 I C -0.250 176.023 176.117 0.260 0.000 1.019 254 I CA -0.593 60.852 61.300 0.242 0.000 1.302 254 I CB 0.757 38.838 38.000 0.134 0.000 1.401 254 I HN 0.709 nan 8.210 nan 0.000 0.485 255 Y N 6.586 126.925 120.300 0.064 0.000 2.526 255 Y HA 0.012 4.541 4.550 -0.036 0.000 0.330 255 Y C 1.061 176.850 175.900 -0.185 0.000 1.156 255 Y CA 0.099 58.051 58.100 -0.248 0.000 1.419 255 Y CB 0.684 39.042 38.460 -0.170 0.000 1.250 255 Y HN 0.520 nan 8.280 nan 0.000 0.540 256 Q N 4.576 123.894 119.800 -0.804 0.000 2.282 256 Q HA 0.287 4.607 4.340 -0.034 0.000 0.206 256 Q C 0.800 176.369 176.000 -0.720 0.000 0.878 256 Q CA 0.559 56.017 55.803 -0.574 0.000 0.944 256 Q CB 0.386 28.900 28.738 -0.373 0.000 1.100 256 Q HN 1.013 nan 8.270 nan 0.000 0.509 257 G N 2.316 110.266 108.800 -1.417 0.000 2.712 257 G HA2 -0.161 3.779 3.960 -0.034 0.000 0.683 257 G HA3 -0.161 3.779 3.960 -0.034 0.000 0.683 257 G C -2.888 171.685 174.900 -0.546 0.000 1.320 257 G CA -0.862 43.755 45.100 -0.805 0.000 0.847 257 G HN 0.069 nan 8.290 nan 0.000 0.553 258 P HA 0.000 nan 4.420 nan 0.000 0.216 258 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 258 P CB 0.000 31.727 31.700 0.045 0.000 0.726