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 1m5f_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.024 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 T N 2.060 116.630 114.554 0.027 0.000 2.834 5 T HA 0.202 4.552 4.350 0.000 0.000 0.298 5 T C 0.216 174.929 174.700 0.022 0.000 0.966 5 T CA -0.353 61.776 62.100 0.049 0.000 1.141 5 T CB 0.459 69.349 68.868 0.036 0.000 0.905 5 T HN 0.322 nan 8.240 nan 0.000 0.535 6 V N 5.047 124.976 119.914 0.025 0.000 2.572 6 V HA 0.088 4.208 4.120 0.000 0.000 0.291 6 V C 0.506 176.602 176.094 0.003 0.000 1.039 6 V CA -0.417 61.827 62.300 -0.093 0.000 1.055 6 V CB 1.070 32.651 31.823 -0.405 0.000 0.969 6 V HN 0.644 nan 8.190 nan 0.000 0.482 7 V N 6.695 126.587 119.914 -0.036 0.000 2.389 7 V HA 0.208 4.328 4.120 0.000 0.000 0.264 7 V C 0.133 176.218 176.094 -0.015 0.000 1.049 7 V CA -0.264 62.035 62.300 -0.002 0.000 0.932 7 V CB 1.348 33.161 31.823 -0.017 0.000 1.011 7 V HN 0.610 nan 8.190 nan 0.000 0.475 8 V N 4.567 124.502 119.914 0.036 0.000 2.383 8 V HA 0.333 4.453 4.120 0.000 0.000 0.275 8 V C 0.497 176.581 176.094 -0.017 0.000 1.036 8 V CA -0.165 62.141 62.300 0.011 0.000 0.889 8 V CB 1.707 33.571 31.823 0.068 0.000 0.985 8 V HN 0.893 nan 8.190 nan 0.000 0.459 9 T N 3.943 118.467 114.554 -0.049 0.000 2.837 9 T HA 0.603 4.953 4.350 0.000 0.000 0.285 9 T C -0.221 174.426 174.700 -0.088 0.000 0.984 9 T CA 0.046 62.107 62.100 -0.066 0.000 1.049 9 T CB 1.266 70.095 68.868 -0.065 0.000 0.947 9 T HN 0.920 nan 8.240 nan 0.000 0.472 10 T N 3.611 118.093 114.554 -0.120 0.000 2.681 10 T HA 0.710 5.060 4.350 0.000 0.000 0.296 10 T C -1.647 172.941 174.700 -0.187 0.000 1.157 10 T CA -0.684 61.328 62.100 -0.146 0.000 1.025 10 T CB 1.183 69.959 68.868 -0.152 0.000 1.441 10 T HN 0.680 nan 8.240 nan 0.000 0.504 11 I N 1.192 121.640 120.570 -0.204 0.000 2.769 11 I HA 0.528 4.698 4.170 0.000 0.000 0.298 11 I C -1.178 174.844 176.117 -0.158 0.000 1.128 11 I CA -1.337 59.829 61.300 -0.224 0.000 1.031 11 I CB 1.831 39.598 38.000 -0.389 0.000 1.235 11 I HN 0.576 nan 8.210 nan 0.000 0.423 12 L N 5.772 126.924 121.223 -0.117 0.000 2.454 12 L HA 0.295 4.635 4.340 0.000 0.000 0.284 12 L C -0.692 176.174 176.870 -0.006 0.000 1.139 12 L CA 0.303 55.111 54.840 -0.054 0.000 0.911 12 L CB -0.189 41.862 42.059 -0.013 0.000 1.262 12 L HN 0.469 nan 8.230 nan 0.000 0.453 13 E N 1.906 122.117 120.200 0.019 0.000 2.302 13 E HA 0.268 4.618 4.350 0.000 0.000 0.263 13 E C -1.001 175.628 176.600 0.049 0.000 0.897 13 E CA -0.331 56.123 56.400 0.091 0.000 0.809 13 E CB 1.395 31.202 29.700 0.178 0.000 1.270 13 E HN 0.342 nan 8.360 nan 0.000 0.410 14 S N 5.624 121.306 115.700 -0.029 0.000 2.564 14 S HA 0.236 4.706 4.470 0.000 0.000 0.278 14 S C -1.831 172.387 174.600 -0.637 0.000 1.333 14 S CA -0.830 57.225 58.200 -0.241 0.000 1.048 14 S CB 0.922 64.078 63.200 -0.073 0.000 0.900 14 S HN 0.517 nan 8.310 nan 0.000 0.505 15 P HA 0.176 nan 4.420 nan 0.000 0.259 15 P C -0.032 176.748 177.300 -0.865 0.000 1.530 15 P CA -0.007 62.478 63.100 -1.025 0.000 1.022 15 P CB -0.007 30.912 31.700 -1.303 0.000 1.514 16 Y N 0.283 120.333 120.300 -0.415 0.000 2.153 16 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 16 Y C 1.434 177.167 175.900 -0.280 0.000 1.127 16 Y CA 1.160 59.120 58.100 -0.232 0.000 1.131 16 Y CB -0.228 38.180 38.460 -0.086 0.000 0.995 16 Y HN -0.249 nan 8.280 nan 0.000 0.505 17 V N 1.325 121.186 119.914 -0.088 0.000 2.567 17 V HA 0.341 4.461 4.120 0.000 0.000 0.298 17 V C -0.716 175.328 176.094 -0.083 0.000 1.047 17 V CA -0.871 61.354 62.300 -0.126 0.000 0.880 17 V CB 1.588 33.323 31.823 -0.146 0.000 1.009 17 V HN 0.071 nan 8.190 nan 0.000 0.429 18 M N 4.786 124.360 119.600 -0.042 0.000 2.518 18 M HA 0.628 5.108 4.480 0.000 0.000 0.300 18 M C -0.651 175.736 176.300 0.146 0.000 1.175 18 M CA -0.858 54.461 55.300 0.032 0.000 0.890 18 M CB 2.412 34.998 32.600 -0.023 0.000 1.710 18 M HN 0.612 nan 8.290 nan 0.000 0.453 19 M N 2.940 122.630 119.600 0.151 0.000 2.188 19 M HA 0.272 4.752 4.480 0.000 0.000 0.354 19 M C -0.614 175.677 176.300 -0.014 0.000 1.342 19 M CA 0.435 55.790 55.300 0.091 0.000 1.117 19 M CB 0.227 32.878 32.600 0.084 0.000 1.670 19 M HN 0.430 nan 8.290 nan 0.000 0.466 20 K N 3.842 124.152 120.400 -0.151 0.000 2.355 20 K HA 0.053 4.373 4.320 0.000 0.000 0.270 20 K C -0.204 176.338 176.600 -0.097 0.000 1.003 20 K CA -0.101 56.023 56.287 -0.271 0.000 0.957 20 K CB 0.414 32.389 32.500 -0.876 0.000 0.939 20 K HN 0.622 nan 8.250 nan 0.000 0.482 21 K N 2.451 122.847 120.400 -0.006 0.000 2.491 21 K HA -0.173 4.147 4.320 0.000 0.000 0.279 21 K C -0.452 176.275 176.600 0.211 0.000 1.026 21 K CA 0.845 57.184 56.287 0.086 0.000 1.070 21 K CB -0.136 32.408 32.500 0.072 0.000 0.887 21 K HN 0.684 nan 8.250 nan 0.000 0.481 22 N N 2.320 121.107 118.700 0.146 0.000 2.741 22 N HA -0.208 4.532 4.740 0.000 0.000 0.251 22 N C -0.648 174.926 175.510 0.107 0.000 1.112 22 N CA 0.508 53.625 53.050 0.112 0.000 0.750 22 N CB -0.850 37.679 38.487 0.071 0.000 1.119 22 N HN 0.610 nan 8.380 nan 0.000 0.561 23 H N -0.650 118.396 119.070 -0.040 0.000 2.652 23 H HA 0.184 4.741 4.556 0.000 0.000 0.274 23 H C 1.219 176.492 175.328 -0.091 0.000 1.021 23 H CA 0.076 56.082 56.048 -0.071 0.000 1.187 23 H CB 0.486 30.187 29.762 -0.101 0.000 1.505 23 H HN 0.227 nan 8.280 nan 0.000 0.530 24 E N 0.390 120.612 120.200 0.035 0.000 2.114 24 E HA -0.187 4.163 4.350 0.000 0.000 0.199 24 E C 1.170 177.759 176.600 -0.018 0.000 1.008 24 E CA 1.436 57.837 56.400 0.001 0.000 0.810 24 E CB -0.118 29.590 29.700 0.014 0.000 0.739 24 E HN 0.499 nan 8.360 nan 0.000 0.456 25 M N -0.089 119.494 119.600 -0.028 0.000 2.495 25 M HA 0.102 4.582 4.480 0.000 0.000 0.237 25 M C -0.191 176.079 176.300 -0.050 0.000 1.131 25 M CA -0.256 55.024 55.300 -0.034 0.000 1.032 25 M CB 0.292 32.873 32.600 -0.033 0.000 1.513 25 M HN -0.007 nan 8.290 nan 0.000 0.488 26 L N 0.021 121.204 121.223 -0.067 0.000 2.543 26 L HA 0.255 4.595 4.340 0.000 0.000 0.231 26 L C 0.347 177.184 176.870 -0.055 0.000 1.194 26 L CA 0.270 55.066 54.840 -0.074 0.000 0.823 26 L CB 0.379 42.377 42.059 -0.102 0.000 1.374 26 L HN 0.072 nan 8.230 nan 0.000 0.507 27 E N -1.226 118.946 120.200 -0.047 0.000 2.369 27 E HA 0.621 4.971 4.350 0.000 0.000 0.270 27 E C -0.444 176.140 176.600 -0.027 0.000 0.909 27 E CA -0.415 55.966 56.400 -0.032 0.000 0.775 27 E CB 1.814 31.501 29.700 -0.021 0.000 1.270 27 E HN 0.735 nan 8.360 nan 0.000 0.445 28 G N 1.541 110.336 108.800 -0.007 0.000 2.741 28 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 28 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 28 G C 0.220 175.139 174.900 0.032 0.000 1.364 28 G CA -0.117 44.986 45.100 0.006 0.000 0.866 28 G HN 0.576 nan 8.290 nan 0.000 0.555 29 N N 0.393 119.120 118.700 0.045 0.000 2.381 29 N HA -0.066 4.674 4.740 0.000 0.000 0.182 29 N C 1.881 177.448 175.510 0.095 0.000 1.025 29 N CA 1.161 54.287 53.050 0.126 0.000 0.888 29 N CB -0.192 38.319 38.487 0.041 0.000 0.965 29 N HN 0.643 nan 8.380 nan 0.000 0.438 30 E N 1.614 121.833 120.200 0.032 0.000 2.331 30 E HA -0.128 4.222 4.350 0.000 0.000 0.199 30 E C 1.393 178.003 176.600 0.016 0.000 1.008 30 E CA 0.490 56.915 56.400 0.042 0.000 0.843 30 E CB 0.113 29.843 29.700 0.051 0.000 0.761 30 E HN 0.381 nan 8.360 nan 0.000 0.507 31 R N -0.848 119.581 120.500 -0.119 0.000 2.096 31 R HA -0.104 4.236 4.340 0.000 0.000 0.235 31 R C 0.432 176.466 176.300 -0.444 0.000 1.127 31 R CA 0.914 56.830 56.100 -0.307 0.000 0.968 31 R CB -0.075 29.827 30.300 -0.663 0.000 0.861 31 R HN 0.085 nan 8.270 nan 0.000 0.440 32 Y N 0.590 120.886 120.300 -0.006 0.000 2.403 32 Y HA 0.264 4.814 4.550 0.000 0.000 0.323 32 Y C 0.301 176.175 175.900 -0.042 0.000 1.226 32 Y CA -1.200 56.879 58.100 -0.036 0.000 1.235 32 Y CB 0.951 39.401 38.460 -0.017 0.000 1.248 32 Y HN 0.039 nan 8.280 nan 0.000 0.489 33 E N 0.089 120.346 120.200 0.096 0.000 2.413 33 E HA 0.806 5.157 4.350 0.000 0.000 0.277 33 E C -0.744 175.674 176.600 -0.304 0.000 0.958 33 E CA -1.127 55.283 56.400 0.017 0.000 0.779 33 E CB 2.533 32.318 29.700 0.141 0.000 1.278 33 E HN 0.901 nan 8.360 nan 0.000 0.456 34 G N 0.216 108.547 108.800 -0.781 0.000 2.361 34 G HA2 -0.128 3.832 3.960 0.000 0.000 0.331 34 G HA3 -0.128 3.832 3.960 0.000 0.000 0.331 34 G C -0.617 173.490 174.900 -1.322 0.000 1.324 34 G CA -0.309 43.801 45.100 -1.650 0.000 0.984 34 G HN 0.610 nan 8.290 nan 0.000 0.586 35 Y N -0.063 119.377 120.300 -1.434 0.000 2.128 35 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 35 Y C 2.976 178.782 175.900 -0.158 0.000 1.154 35 Y CA 3.105 60.884 58.100 -0.536 0.000 1.149 35 Y CB -0.408 37.952 38.460 -0.168 0.000 0.976 35 Y HN 0.554 nan 8.280 nan 0.000 0.505 36 C N -1.101 118.292 119.300 0.155 0.000 2.448 36 C HA -0.050 4.410 4.460 0.000 0.000 0.280 36 C C 2.761 177.709 174.990 -0.070 0.000 1.398 36 C CA 0.748 59.812 59.018 0.077 0.000 1.774 36 C CB -1.127 26.691 27.740 0.129 0.000 1.888 36 C HN 0.491 nan 8.230 nan 0.000 0.519 37 V N 1.171 121.029 119.914 -0.094 0.000 2.358 37 V HA -0.172 3.948 4.120 0.000 0.000 0.246 37 V C 2.110 178.200 176.094 -0.008 0.000 1.047 37 V CA 2.112 64.397 62.300 -0.026 0.000 1.035 37 V CB -0.593 31.228 31.823 -0.003 0.000 0.658 37 V HN 0.455 nan 8.190 nan 0.000 0.452 38 D N -0.059 120.322 120.400 -0.031 0.000 2.117 38 D HA -0.130 4.510 4.640 0.000 0.000 0.198 38 D C 1.970 178.212 176.300 -0.096 0.000 0.982 38 D CA 1.039 55.040 54.000 0.002 0.000 0.828 38 D CB -0.292 40.559 40.800 0.085 0.000 0.967 38 D HN 0.325 nan 8.370 nan 0.000 0.464 39 L N 1.100 122.196 121.223 -0.212 0.000 2.046 39 L HA -0.093 4.247 4.340 0.000 0.000 0.208 39 L C 2.119 178.861 176.870 -0.212 0.000 1.077 39 L CA 1.810 56.494 54.840 -0.260 0.000 0.747 39 L CB -0.842 40.991 42.059 -0.376 0.000 0.896 39 L HN -0.025 nan 8.230 nan 0.000 0.432 40 A N -0.473 122.225 122.820 -0.203 0.000 1.908 40 A HA -0.129 4.191 4.320 0.000 0.000 0.218 40 A C 2.468 179.826 177.584 -0.376 0.000 1.181 40 A CA 1.945 53.800 52.037 -0.302 0.000 0.627 40 A CB -1.212 17.618 19.000 -0.283 0.000 0.818 40 A HN 0.596 nan 8.150 nan 0.000 0.445 41 A N -0.559 122.178 122.820 -0.138 0.000 1.877 41 A HA -0.173 4.147 4.320 0.000 0.000 0.216 41 A C 2.007 179.545 177.584 -0.077 0.000 1.186 41 A CA 1.727 53.761 52.037 -0.005 0.000 0.620 41 A CB -0.447 18.609 19.000 0.093 0.000 0.822 41 A HN 0.484 nan 8.150 nan 0.000 0.443 42 E N -0.190 119.970 120.200 -0.066 0.000 2.047 42 E HA -0.137 4.213 4.350 0.000 0.000 0.191 42 E C 2.086 178.696 176.600 0.018 0.000 0.987 42 E CA 0.929 57.338 56.400 0.015 0.000 0.799 42 E CB -0.322 29.389 29.700 0.019 0.000 0.752 42 E HN 0.544 nan 8.360 nan 0.000 0.449 43 I N 1.085 121.581 120.570 -0.123 0.000 2.226 43 I HA -0.224 3.946 4.170 0.000 0.000 0.245 43 I C 2.442 178.339 176.117 -0.367 0.000 1.100 43 I CA 1.090 62.300 61.300 -0.150 0.000 1.374 43 I CB -1.409 36.513 38.000 -0.129 0.000 1.057 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.539 122.965 122.820 -0.657 0.000 1.933 44 A HA -0.240 4.080 4.320 0.000 0.000 0.218 44 A C 2.468 179.667 177.584 -0.641 0.000 1.175 44 A CA 1.801 53.093 52.037 -1.243 0.000 0.628 44 A CB -0.509 17.977 19.000 -0.856 0.000 0.814 44 A HN 0.399 nan 8.150 nan 0.000 0.444 45 K N -1.189 119.022 120.400 -0.316 0.000 2.025 45 K HA -0.173 4.147 4.320 0.000 0.000 0.207 45 K C 1.934 178.379 176.600 -0.258 0.000 1.049 45 K CA 1.392 57.537 56.287 -0.237 0.000 0.933 45 K CB -0.323 32.054 32.500 -0.205 0.000 0.714 45 K HN 0.645 nan 8.250 nan 0.000 0.438 46 H N -0.774 118.199 119.070 -0.161 0.000 2.457 46 H HA -0.054 4.502 4.556 0.000 0.000 0.294 46 H C 1.816 177.092 175.328 -0.087 0.000 1.064 46 H CA 1.317 57.304 56.048 -0.101 0.000 1.330 46 H CB 0.160 29.876 29.762 -0.077 0.000 1.395 46 H HN 0.327 nan 8.280 nan 0.000 0.541 47 C N -0.183 119.091 119.300 -0.043 0.000 2.791 47 C HA 0.283 4.744 4.460 0.000 0.000 0.270 47 C C 1.532 176.538 174.990 0.027 0.000 1.257 47 C CA 0.432 59.465 59.018 0.024 0.000 1.699 47 C CB -0.451 27.375 27.740 0.144 0.000 1.904 47 C HN 0.760 nan 8.230 nan 0.000 0.603 48 G N 2.024 110.767 108.800 -0.095 0.000 2.298 48 G HA2 -0.223 3.737 3.960 0.000 0.000 0.287 48 G HA3 -0.223 3.737 3.960 0.000 0.000 0.287 48 G C -0.389 174.566 174.900 0.091 0.000 1.075 48 G CA 0.580 45.664 45.100 -0.026 0.000 0.960 48 G HN 0.801 nan 8.290 nan 0.000 0.502 49 F N -1.986 117.997 119.950 0.056 0.000 2.599 49 F HA 0.877 5.404 4.527 0.000 0.000 0.311 49 F C -0.302 175.588 175.800 0.150 0.000 1.076 49 F CA -2.550 55.496 58.000 0.077 0.000 0.937 49 F CB 1.255 40.291 39.000 0.060 0.000 1.282 49 F HN 0.034 nan 8.300 nan 0.000 0.460 50 K N 1.442 122.125 120.400 0.472 0.000 2.098 50 K HA 0.571 4.891 4.320 0.000 0.000 0.258 50 K C -1.602 175.302 176.600 0.507 0.000 0.973 50 K CA -0.746 55.752 56.287 0.352 0.000 0.898 50 K CB 1.671 34.253 32.500 0.137 0.000 1.057 50 K HN 0.804 nan 8.250 nan 0.000 0.447 51 Y N -1.465 118.964 120.300 0.216 0.000 2.670 51 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 51 Y C -1.433 174.529 175.900 0.104 0.000 1.185 51 Y CA -1.435 56.772 58.100 0.178 0.000 1.053 51 Y CB 1.185 39.822 38.460 0.294 0.000 1.298 51 Y HN 0.352 nan 8.280 nan 0.000 0.459 52 K N 2.574 123.066 120.400 0.152 0.000 2.463 52 K HA 0.559 4.879 4.320 0.000 0.000 0.255 52 K C -1.821 174.877 176.600 0.163 0.000 0.942 52 K CA -0.586 55.744 56.287 0.071 0.000 0.814 52 K CB 1.151 33.678 32.500 0.044 0.000 1.122 52 K HN 0.881 nan 8.250 nan 0.000 0.425 53 L N 4.136 125.465 121.223 0.177 0.000 2.360 53 L HA 0.264 4.604 4.340 0.000 0.000 0.276 53 L C 0.259 177.163 176.870 0.057 0.000 1.121 53 L CA -0.173 54.746 54.840 0.132 0.000 0.845 53 L CB 0.978 43.113 42.059 0.127 0.000 1.143 53 L HN 0.759 nan 8.230 nan 0.000 0.452 54 T N 0.896 115.444 114.554 -0.010 0.000 2.876 54 T HA 0.582 4.932 4.350 0.000 0.000 0.289 54 T C -0.370 174.276 174.700 -0.091 0.000 1.014 54 T CA -0.883 61.205 62.100 -0.020 0.000 0.986 54 T CB 1.856 70.726 68.868 0.003 0.000 1.021 54 T HN 0.141 nan 8.240 nan 0.000 0.458 55 I N 3.149 123.666 120.570 -0.088 0.000 2.371 55 I HA 0.227 4.397 4.170 0.000 0.000 0.290 55 I C 1.047 177.121 176.117 -0.072 0.000 1.028 55 I CA -1.129 60.102 61.300 -0.115 0.000 1.345 55 I CB 1.184 39.129 38.000 -0.092 0.000 1.407 55 I HN 0.670 nan 8.210 nan 0.000 0.501 56 V N 7.753 127.611 119.914 -0.092 0.000 2.584 56 V HA 0.009 4.129 4.120 0.000 0.000 0.303 56 V C 1.663 177.731 176.094 -0.044 0.000 1.035 56 V CA 0.972 63.230 62.300 -0.069 0.000 1.172 56 V CB 0.828 32.592 31.823 -0.100 0.000 0.896 56 V HN 1.048 nan 8.190 nan 0.000 0.486 57 G N 5.291 114.079 108.800 -0.020 0.000 2.529 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 57 G C 0.880 175.777 174.900 -0.006 0.000 1.177 57 G CA 1.071 46.167 45.100 -0.007 0.000 0.773 57 G HN 1.042 nan 8.290 nan 0.000 0.573 58 D N -0.562 119.836 120.400 -0.004 0.000 2.340 58 D HA 0.242 4.882 4.640 0.000 0.000 0.220 58 D C 1.672 177.967 176.300 -0.009 0.000 1.039 58 D CA 0.525 54.527 54.000 0.002 0.000 0.866 58 D CB -0.702 40.108 40.800 0.018 0.000 0.913 58 D HN 0.588 nan 8.370 nan 0.000 0.523 59 G N 0.289 109.067 108.800 -0.037 0.000 2.225 59 G HA2 -0.340 3.621 3.960 0.000 0.000 0.267 59 G HA3 -0.340 3.621 3.960 0.000 0.000 0.267 59 G C 0.024 174.871 174.900 -0.088 0.000 1.024 59 G CA 0.568 45.628 45.100 -0.066 0.000 0.784 59 G HN 0.502 nan 8.290 nan 0.000 0.507 60 K N -1.831 118.519 120.400 -0.083 0.000 2.281 60 K HA 0.612 4.933 4.320 0.000 0.000 0.242 60 K C 0.623 177.139 176.600 -0.139 0.000 0.971 60 K CA -1.101 55.159 56.287 -0.045 0.000 0.834 60 K CB 1.193 33.727 32.500 0.058 0.000 1.181 60 K HN -0.006 nan 8.250 nan 0.000 0.435 61 Y N 0.462 120.796 120.300 0.057 0.000 2.153 61 Y HA 0.090 4.640 4.550 0.000 0.000 0.289 61 Y C 1.132 177.088 175.900 0.093 0.000 1.119 61 Y CA 1.157 59.288 58.100 0.050 0.000 1.116 61 Y CB 0.472 38.959 38.460 0.043 0.000 1.004 61 Y HN 0.771 nan 8.280 nan 0.000 0.501 62 G N -0.855 108.121 108.800 0.293 0.000 2.088 62 G HA2 0.503 4.463 3.960 0.000 0.000 0.222 62 G HA3 0.503 4.463 3.960 0.000 0.000 0.222 62 G C -1.815 173.321 174.900 0.394 0.000 1.690 62 G CA -0.397 44.896 45.100 0.322 0.000 0.923 62 G HN 0.452 nan 8.290 nan 0.000 0.730 63 A N 2.213 125.243 122.820 0.349 0.000 2.606 63 A HA 0.922 5.242 4.320 0.000 0.000 0.293 63 A C -0.438 176.993 177.584 -0.255 0.000 1.082 63 A CA -0.802 51.301 52.037 0.110 0.000 0.685 63 A CB 1.793 20.814 19.000 0.035 0.000 1.284 63 A HN 1.040 nan 8.150 nan 0.000 0.408 64 R N 1.473 121.489 120.500 -0.808 0.000 2.229 64 R HA 0.223 4.563 4.340 0.000 0.000 0.328 64 R C -0.891 175.138 176.300 -0.452 0.000 1.009 64 R CA -0.494 55.001 56.100 -1.009 0.000 0.864 64 R CB 0.655 30.024 30.300 -1.552 0.000 1.085 64 R HN 0.857 nan 8.270 nan 0.000 0.453 65 D N 3.555 123.784 120.400 -0.284 0.000 2.487 65 D HA -0.058 4.582 4.640 0.000 0.000 0.243 65 D C 0.756 176.963 176.300 -0.155 0.000 1.154 65 D CA 0.341 54.246 54.000 -0.159 0.000 0.876 65 D CB 1.367 42.109 40.800 -0.097 0.000 1.161 65 D HN 0.698 nan 8.370 nan 0.000 0.478 66 A N 4.557 127.308 122.820 -0.116 0.000 2.019 66 A HA -0.184 4.136 4.320 0.000 0.000 0.219 66 A C 1.612 179.158 177.584 -0.064 0.000 1.164 66 A CA 1.309 53.292 52.037 -0.089 0.000 0.644 66 A CB 0.081 19.047 19.000 -0.057 0.000 0.805 66 A HN 0.646 nan 8.150 nan 0.000 0.449 67 D N -1.291 119.077 120.400 -0.054 0.000 2.369 67 D HA -0.053 4.587 4.640 0.000 0.000 0.231 67 D C 2.197 178.474 176.300 -0.038 0.000 0.967 67 D CA 1.913 55.890 54.000 -0.038 0.000 0.905 67 D CB -0.593 40.190 40.800 -0.028 0.000 1.044 67 D HN 0.578 nan 8.370 nan 0.000 0.487 68 T N -1.222 113.305 114.554 -0.044 0.000 3.067 68 T HA -0.000 4.350 4.350 0.000 0.000 0.261 68 T C 0.966 175.643 174.700 -0.039 0.000 1.110 68 T CA 0.281 62.359 62.100 -0.037 0.000 1.113 68 T CB 0.225 69.071 68.868 -0.037 0.000 0.917 68 T HN -0.171 nan 8.240 nan 0.000 0.499 69 K N 0.257 120.613 120.400 -0.073 0.000 3.349 69 K HA -0.107 4.213 4.320 0.000 0.000 0.310 69 K C -0.175 176.375 176.600 -0.083 0.000 1.267 69 K CA 0.378 56.605 56.287 -0.100 0.000 0.920 69 K CB -2.299 30.178 32.500 -0.037 0.000 1.240 69 K HN 0.471 nan 8.250 nan 0.000 0.453 70 I N 0.457 120.998 120.570 -0.048 0.000 2.428 70 I HA 0.130 4.300 4.170 0.000 0.000 0.289 70 I C 0.948 177.105 176.117 0.067 0.000 1.019 70 I CA -0.475 60.871 61.300 0.077 0.000 1.351 70 I CB 0.263 38.269 38.000 0.011 0.000 1.412 70 I HN 0.001 nan 8.210 nan 0.000 0.513 71 W N 6.119 127.596 121.300 0.295 0.000 2.315 71 W HA 0.224 4.884 4.660 0.000 0.000 0.316 71 W C 0.655 177.304 176.519 0.216 0.000 1.211 71 W CA -0.111 57.358 57.345 0.205 0.000 1.201 71 W CB 0.605 30.133 29.460 0.114 0.000 1.184 71 W HN 0.555 nan 8.180 nan 0.000 0.544 72 N N 1.599 120.512 118.700 0.355 0.000 2.741 72 N HA 0.794 5.534 4.740 0.000 0.000 0.310 72 N C 0.527 176.171 175.510 0.224 0.000 1.295 72 N CA 0.035 53.224 53.050 0.232 0.000 0.893 72 N CB 0.101 38.666 38.487 0.130 0.000 1.247 72 N HN 0.697 nan 8.380 nan 0.000 0.596 73 G N -0.791 108.089 108.800 0.132 0.000 2.645 73 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 73 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 73 G C 0.587 175.518 174.900 0.052 0.000 1.322 73 G CA 0.460 45.607 45.100 0.078 0.000 0.898 73 G HN 0.667 nan 8.290 nan 0.000 0.573 74 M N -0.453 119.147 119.600 0.000 0.000 2.229 74 M HA -0.065 4.415 4.480 0.000 0.000 0.264 74 M C 2.755 179.032 176.300 -0.038 0.000 1.063 74 M CA 1.743 57.023 55.300 -0.032 0.000 1.114 74 M CB -0.469 32.093 32.600 -0.064 0.000 1.387 74 M HN 0.371 nan 8.290 nan 0.000 0.420 75 V N 0.411 120.320 119.914 -0.008 0.000 2.287 75 V HA -0.215 3.905 4.120 0.000 0.000 0.248 75 V C 2.592 178.600 176.094 -0.143 0.000 1.053 75 V CA 2.283 64.508 62.300 -0.124 0.000 1.027 75 V CB -1.624 30.142 31.823 -0.094 0.000 0.646 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.754 108.089 108.800 0.071 0.000 2.422 76 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 76 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 76 G C 1.450 176.424 174.900 0.124 0.000 1.146 76 G CA 0.724 45.933 45.100 0.181 0.000 0.769 76 G HN 0.573 nan 8.290 nan 0.000 0.547 77 E N -0.012 120.228 120.200 0.067 0.000 2.153 77 E HA -0.036 4.314 4.350 0.000 0.000 0.194 77 E C 2.520 179.098 176.600 -0.037 0.000 0.988 77 E CA 0.464 56.888 56.400 0.040 0.000 0.811 77 E CB -0.115 29.589 29.700 0.006 0.000 0.746 77 E HN 0.428 nan 8.360 nan 0.000 0.466 78 L N 0.245 121.396 121.223 -0.120 0.000 2.095 78 L HA -0.109 4.231 4.340 0.000 0.000 0.204 78 L C 2.482 179.208 176.870 -0.240 0.000 1.080 78 L CA 0.462 55.194 54.840 -0.179 0.000 0.759 78 L CB -0.287 41.631 42.059 -0.235 0.000 0.914 78 L HN -0.007 nan 8.230 nan 0.000 0.439 79 V N -0.947 118.746 119.914 -0.368 0.000 2.343 79 V HA -0.289 3.831 4.120 0.000 0.000 0.247 79 V C 1.770 177.535 176.094 -0.549 0.000 1.051 79 V CA 1.740 63.705 62.300 -0.558 0.000 1.036 79 V CB -0.612 30.690 31.823 -0.868 0.000 0.654 79 V HN 0.369 nan 8.190 nan 0.000 0.451 80 Y N 0.245 120.524 120.300 -0.035 0.000 2.461 80 Y HA 0.464 5.014 4.550 0.000 0.000 0.277 80 Y C 1.805 177.690 175.900 -0.024 0.000 1.182 80 Y CA 0.062 58.154 58.100 -0.013 0.000 1.276 80 Y CB -0.266 38.202 38.460 0.012 0.000 1.087 80 Y HN 0.306 nan 8.280 nan 0.000 0.519 81 G N 0.140 108.951 108.800 0.018 0.000 2.147 81 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 81 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 81 G C 1.264 176.171 174.900 0.011 0.000 1.005 81 G CA 0.429 45.530 45.100 0.001 0.000 0.713 81 G HN 0.263 nan 8.290 nan 0.000 0.515 82 K N -0.389 120.026 120.400 0.025 0.000 2.243 82 K HA 0.484 4.804 4.320 0.000 0.000 0.201 82 K C 1.257 177.851 176.600 -0.010 0.000 1.051 82 K CA 1.279 57.577 56.287 0.018 0.000 0.970 82 K CB 0.276 32.798 32.500 0.038 0.000 0.755 82 K HN 1.077 nan 8.250 nan 0.000 0.465 83 A N 0.896 123.696 122.820 -0.032 0.000 2.469 83 A HA 0.434 4.754 4.320 0.000 0.000 0.299 83 A C -0.363 177.172 177.584 -0.081 0.000 1.098 83 A CA -0.654 51.352 52.037 -0.053 0.000 0.737 83 A CB 1.275 20.241 19.000 -0.056 0.000 1.312 83 A HN -0.059 nan 8.150 nan 0.000 0.414 84 D N -0.122 120.221 120.400 -0.096 0.000 2.355 84 D HA 0.210 4.850 4.640 0.000 0.000 0.206 84 D C 0.050 176.258 176.300 -0.154 0.000 1.010 84 D CA 1.104 55.025 54.000 -0.131 0.000 0.875 84 D CB 0.794 41.500 40.800 -0.158 0.000 0.966 84 D HN 0.474 nan 8.370 nan 0.000 0.512 85 I N -0.336 120.152 120.570 -0.138 0.000 2.828 85 I HA 0.420 4.590 4.170 0.000 0.000 0.295 85 I C -2.113 173.943 176.117 -0.102 0.000 1.459 85 I CA -0.777 60.443 61.300 -0.133 0.000 1.015 85 I CB 2.109 40.021 38.000 -0.147 0.000 1.345 85 I HN -0.203 nan 8.210 nan 0.000 0.449 86 A N 7.705 130.467 122.820 -0.096 0.000 2.318 86 A HA 0.809 5.129 4.320 0.000 0.000 0.317 86 A C -1.100 176.465 177.584 -0.031 0.000 1.159 86 A CA -0.431 51.564 52.037 -0.070 0.000 0.799 86 A CB 0.805 19.758 19.000 -0.078 0.000 1.194 86 A HN 0.557 nan 8.150 nan 0.000 0.479 87 I N 2.522 123.068 120.570 -0.040 0.000 2.495 87 I HA 0.596 4.766 4.170 0.000 0.000 0.277 87 I C 0.187 176.284 176.117 -0.034 0.000 1.045 87 I CA 0.070 61.343 61.300 -0.046 0.000 1.135 87 I CB 1.168 39.109 38.000 -0.098 0.000 1.241 87 I HN 0.805 nan 8.210 nan 0.000 0.469 88 A N 7.401 130.238 122.820 0.029 0.000 2.564 88 A HA 0.715 5.035 4.320 0.000 0.000 0.291 88 A C -2.805 174.740 177.584 -0.064 0.000 1.102 88 A CA -0.945 51.078 52.037 -0.025 0.000 0.660 88 A CB 1.343 20.303 19.000 -0.068 0.000 1.283 88 A HN 0.323 nan 8.150 nan 0.000 0.430 89 P HA 0.265 nan 4.420 nan 0.000 0.231 89 P C -0.808 175.900 177.300 -0.987 0.000 1.756 89 P CA 0.213 62.541 63.100 -1.286 0.000 0.990 89 P CB -0.419 30.202 31.700 -1.798 0.000 1.973 90 L N 2.065 123.057 121.223 -0.385 0.000 2.257 90 L HA 0.331 4.671 4.340 0.000 0.000 0.290 90 L C 0.090 176.982 176.870 0.037 0.000 1.044 90 L CA 0.069 54.899 54.840 -0.016 0.000 0.810 90 L CB 0.876 43.065 42.059 0.216 0.000 1.193 90 L HN -0.054 nan 8.230 nan 0.000 0.425 91 T N 6.400 120.967 114.554 0.021 0.000 2.870 91 T HA 0.319 4.669 4.350 0.000 0.000 0.300 91 T C 0.536 175.059 174.700 -0.294 0.000 0.989 91 T CA 0.061 62.153 62.100 -0.013 0.000 1.139 91 T CB 0.003 68.855 68.868 -0.028 0.000 0.920 91 T HN 0.404 nan 8.240 nan 0.000 0.537 92 I N 4.577 124.801 120.570 -0.577 0.000 2.505 92 I HA 0.189 4.359 4.170 0.000 0.000 0.287 92 I C 1.141 176.947 176.117 -0.517 0.000 1.104 92 I CA 0.009 60.657 61.300 -1.088 0.000 1.387 92 I CB 0.076 37.571 38.000 -0.843 0.000 1.404 92 I HN 0.708 nan 8.210 nan 0.000 0.528 93 T N 2.833 117.170 114.554 -0.363 0.000 2.906 93 T HA 0.333 4.683 4.350 0.000 0.000 0.295 93 T C 0.525 175.208 174.700 -0.029 0.000 1.075 93 T CA -0.904 61.124 62.100 -0.119 0.000 1.005 93 T CB 1.828 70.688 68.868 -0.014 0.000 1.136 93 T HN 0.357 nan 8.240 nan 0.000 0.498 94 L N 2.637 123.860 121.223 -0.000 0.000 1.989 94 L HA -0.043 4.297 4.340 0.000 0.000 0.211 94 L C 2.706 179.626 176.870 0.084 0.000 1.071 94 L CA 2.721 57.580 54.840 0.032 0.000 0.749 94 L CB -1.085 40.986 42.059 0.020 0.000 0.890 94 L HN 0.801 nan 8.230 nan 0.000 0.431 95 V N -2.282 117.704 119.914 0.120 0.000 2.469 95 V HA -0.238 3.882 4.120 0.000 0.000 0.251 95 V C 2.565 178.812 176.094 0.255 0.000 1.064 95 V CA 1.979 64.407 62.300 0.213 0.000 1.066 95 V CB -1.057 30.922 31.823 0.260 0.000 0.667 95 V HN 0.505 nan 8.190 nan 0.000 0.461 96 R N 0.350 120.970 120.500 0.201 0.000 2.075 96 R HA -0.035 4.305 4.340 0.000 0.000 0.226 96 R C 2.426 178.785 176.300 0.098 0.000 1.114 96 R CA 1.434 57.585 56.100 0.085 0.000 0.972 96 R CB -0.331 30.137 30.300 0.280 0.000 0.869 96 R HN 0.624 nan 8.270 nan 0.000 0.437 97 E N 1.236 121.574 120.200 0.230 0.000 2.265 97 E HA -0.180 4.170 4.350 0.000 0.000 0.196 97 E C 1.247 177.880 176.600 0.056 0.000 0.996 97 E CA 1.112 57.636 56.400 0.206 0.000 0.832 97 E CB 0.170 29.978 29.700 0.180 0.000 0.756 97 E HN 0.327 nan 8.360 nan 0.000 0.491 98 E N -0.731 119.493 120.200 0.040 0.000 2.208 98 E HA -0.112 4.238 4.350 0.000 0.000 0.193 98 E C 1.880 178.455 176.600 -0.041 0.000 0.988 98 E CA 1.246 57.659 56.400 0.021 0.000 0.828 98 E CB 0.354 30.095 29.700 0.068 0.000 0.763 98 E HN 0.380 nan 8.360 nan 0.000 0.478 99 V N -1.348 118.481 119.914 -0.141 0.000 3.523 99 V HA 0.255 4.375 4.120 0.000 0.000 0.255 99 V C 0.834 176.733 176.094 -0.324 0.000 1.226 99 V CA -0.179 61.963 62.300 -0.264 0.000 1.092 99 V CB -0.270 31.256 31.823 -0.494 0.000 0.817 99 V HN 0.119 nan 8.190 nan 0.000 0.458 100 I N -2.802 117.574 120.570 -0.324 0.000 3.174 100 I HA 0.730 4.900 4.170 0.000 0.000 0.313 100 I C -1.553 174.377 176.117 -0.313 0.000 1.155 100 I CA -0.856 60.224 61.300 -0.366 0.000 0.977 100 I CB 2.168 39.854 38.000 -0.523 0.000 1.248 100 I HN -0.188 nan 8.210 nan 0.000 0.453 101 D N 1.861 122.068 120.400 -0.321 0.000 2.193 101 D HA 0.574 5.214 4.640 0.000 0.000 0.249 101 D C -1.304 174.798 176.300 -0.329 0.000 1.034 101 D CA 0.291 54.167 54.000 -0.207 0.000 0.902 101 D CB 1.888 42.615 40.800 -0.122 0.000 1.182 101 D HN 0.333 nan 8.370 nan 0.000 0.436 102 F N 0.229 120.161 119.950 -0.030 0.000 2.546 102 F HA 0.260 4.787 4.527 0.000 0.000 0.320 102 F C 1.006 176.814 175.800 0.014 0.000 1.076 102 F CA -0.812 57.186 58.000 -0.004 0.000 0.928 102 F CB 1.645 40.641 39.000 -0.007 0.000 1.189 102 F HN 0.161 nan 8.300 nan 0.000 0.465 103 S N 1.865 117.722 115.700 0.262 0.000 2.655 103 S HA 0.456 4.926 4.470 0.000 0.000 0.265 103 S C -0.162 174.537 174.600 0.166 0.000 1.240 103 S CA -1.056 57.250 58.200 0.175 0.000 0.986 103 S CB 0.790 64.096 63.200 0.178 0.000 0.985 103 S HN 0.383 nan 8.310 nan 0.000 0.562 104 K N 1.181 121.648 120.400 0.111 0.000 2.336 104 K HA 0.282 4.602 4.320 0.000 0.000 0.262 104 K C -2.559 174.090 176.600 0.082 0.000 0.992 104 K CA -1.708 54.619 56.287 0.067 0.000 0.927 104 K CB -0.642 31.886 32.500 0.047 0.000 0.956 104 K HN 0.453 nan 8.250 nan 0.000 0.495 105 P HA -0.038 nan 4.420 nan 0.000 0.265 105 P C 0.082 177.403 177.300 0.035 0.000 1.193 105 P CA 0.237 63.295 63.100 -0.069 0.000 0.765 105 P CB 0.062 31.673 31.700 -0.148 0.000 0.823 106 F N 1.093 121.092 119.950 0.082 0.000 2.704 106 F HA 0.539 5.066 4.527 0.000 0.000 0.304 106 F C 0.331 176.200 175.800 0.115 0.000 1.094 106 F CA -0.251 57.819 58.000 0.116 0.000 1.275 106 F CB 0.181 39.290 39.000 0.181 0.000 1.073 106 F HN 0.105 nan 8.300 nan 0.000 0.586 107 M N 0.628 120.057 119.600 -0.285 0.000 2.365 107 M HA 0.486 4.966 4.480 0.000 0.000 0.287 107 M C -1.579 174.454 176.300 -0.446 0.000 1.154 107 M CA -0.310 54.822 55.300 -0.281 0.000 0.941 107 M CB 2.188 34.632 32.600 -0.260 0.000 1.704 107 M HN -0.098 nan 8.290 nan 0.000 0.479 108 S N 5.276 120.768 115.700 -0.346 0.000 2.472 108 S HA 0.886 5.356 4.470 0.000 0.000 0.303 108 S C -0.989 173.384 174.600 -0.378 0.000 1.099 108 S CA -0.805 57.189 58.200 -0.345 0.000 1.077 108 S CB 1.408 64.477 63.200 -0.218 0.000 1.031 108 S HN 0.580 nan 8.310 nan 0.000 0.487 109 L N -0.179 120.798 121.223 -0.409 0.000 2.816 109 L HA 1.047 5.387 4.340 0.000 0.000 0.262 109 L C -0.392 176.295 176.870 -0.305 0.000 1.106 109 L CA -0.830 53.797 54.840 -0.356 0.000 0.973 109 L CB 0.823 42.611 42.059 -0.452 0.000 1.570 109 L HN 0.782 nan 8.230 nan 0.000 0.379 110 G N -0.273 108.370 108.800 -0.261 0.000 2.673 110 G HA2 0.574 4.534 3.960 0.000 0.000 0.292 110 G HA3 0.574 4.534 3.960 0.000 0.000 0.292 110 G C -1.286 173.462 174.900 -0.253 0.000 1.450 110 G CA -0.798 44.140 45.100 -0.269 0.000 0.837 110 G HN 0.626 nan 8.290 nan 0.000 0.505 111 I N 1.571 121.940 120.570 -0.335 0.000 2.710 111 I HA 0.291 4.461 4.170 0.000 0.000 0.286 111 I C 1.000 177.000 176.117 -0.196 0.000 1.181 111 I CA 0.599 61.723 61.300 -0.293 0.000 1.430 111 I CB 0.967 38.696 38.000 -0.453 0.000 1.367 111 I HN 0.629 nan 8.210 nan 0.000 0.577 112 S N 6.140 121.762 115.700 -0.131 0.000 2.720 112 S HA 0.718 5.188 4.470 0.000 0.000 0.287 112 S C -0.777 173.784 174.600 -0.064 0.000 1.168 112 S CA -0.986 57.166 58.200 -0.080 0.000 0.832 112 S CB 1.730 64.897 63.200 -0.055 0.000 1.166 112 S HN 0.395 nan 8.310 nan 0.000 0.493 113 I N 1.446 121.995 120.570 -0.035 0.000 2.378 113 I HA 0.412 4.582 4.170 0.000 0.000 0.291 113 I C -0.404 175.713 176.117 0.001 0.000 0.992 113 I CA -0.479 60.803 61.300 -0.030 0.000 1.154 113 I CB 1.734 39.715 38.000 -0.031 0.000 1.315 113 I HN 0.624 nan 8.210 nan 0.000 0.448 114 M N 8.552 128.167 119.600 0.025 0.000 2.205 114 M HA 0.626 5.106 4.480 0.000 0.000 0.344 114 M C -1.118 175.235 176.300 0.088 0.000 1.085 114 M CA -0.516 54.836 55.300 0.085 0.000 1.001 114 M CB 1.275 33.977 32.600 0.170 0.000 1.626 114 M HN 0.629 nan 8.290 nan 0.000 0.442 115 I N 1.132 121.745 120.570 0.073 0.000 2.892 115 I HA 0.653 4.823 4.170 0.000 0.000 0.306 115 I C -1.095 175.066 176.117 0.073 0.000 1.078 115 I CA -1.223 60.114 61.300 0.062 0.000 1.032 115 I CB 1.875 39.895 38.000 0.034 0.000 1.229 115 I HN 0.586 nan 8.210 nan 0.000 0.435 116 K N 3.095 123.539 120.400 0.073 0.000 2.298 116 K HA 0.269 4.589 4.320 0.000 0.000 0.280 116 K C -0.498 176.131 176.600 0.049 0.000 1.032 116 K CA -0.066 56.261 56.287 0.067 0.000 0.958 116 K CB 0.750 33.291 32.500 0.069 0.000 0.978 116 K HN 0.578 nan 8.250 nan 0.000 0.472 117 K N 2.340 122.766 120.400 0.043 0.000 2.524 117 K HA 0.068 4.388 4.320 0.000 0.000 0.279 117 K C 0.757 177.374 176.600 0.029 0.000 0.993 117 K CA 1.272 57.579 56.287 0.034 0.000 1.030 117 K CB 0.176 32.694 32.500 0.030 0.000 0.891 117 K HN 0.925 nan 8.250 nan 0.000 0.488 118 G N 2.034 110.848 108.800 0.024 0.000 2.213 118 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 118 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 118 G C 0.195 175.107 174.900 0.020 0.000 0.991 118 G CA -0.048 45.064 45.100 0.020 0.000 0.629 118 G HN 0.580 nan 8.290 nan 0.000 0.517 119 T N 4.130 118.698 114.554 0.023 0.000 2.853 119 T HA 0.439 4.789 4.350 0.000 0.000 0.298 119 T C -1.412 173.295 174.700 0.011 0.000 0.978 119 T CA 0.252 62.364 62.100 0.020 0.000 1.152 119 T CB 1.552 70.435 68.868 0.025 0.000 0.914 119 T HN 0.238 nan 8.240 nan 0.000 0.539 120 P HA 0.239 nan 4.420 nan 0.000 0.232 120 P C -0.846 176.450 177.300 -0.006 0.000 1.738 120 P CA -0.004 63.097 63.100 0.002 0.000 0.948 120 P CB -0.256 31.446 31.700 0.003 0.000 1.943 121 I N 1.085 121.650 120.570 -0.009 0.000 2.619 121 I HA 0.235 4.405 4.170 0.000 0.000 0.292 121 I C 0.873 176.980 176.117 -0.016 0.000 1.100 121 I CA -0.623 60.664 61.300 -0.022 0.000 1.043 121 I CB 2.514 40.492 38.000 -0.037 0.000 1.239 121 I HN 0.059 nan 8.210 nan 0.000 0.420 122 E N 2.650 122.840 120.200 -0.018 0.000 2.606 122 E HA 0.142 4.492 4.350 0.000 0.000 0.224 122 E C -0.107 176.488 176.600 -0.009 0.000 0.930 122 E CA 0.043 56.437 56.400 -0.010 0.000 1.125 122 E CB 1.238 30.935 29.700 -0.006 0.000 1.123 122 E HN 0.697 nan 8.360 nan 0.000 0.522 123 S N -1.184 114.507 115.700 -0.016 0.000 2.643 123 S HA 0.584 5.054 4.470 0.000 0.000 0.270 123 S C 0.625 175.218 174.600 -0.012 0.000 1.166 123 S CA -0.341 57.859 58.200 -0.002 0.000 0.815 123 S CB 1.242 64.448 63.200 0.009 0.000 1.139 123 S HN -0.028 nan 8.310 nan 0.000 0.472 124 A N 0.550 123.396 122.820 0.044 0.000 1.930 124 A HA -0.019 4.301 4.320 0.000 0.000 0.217 124 A C 1.934 179.535 177.584 0.029 0.000 1.175 124 A CA 1.864 53.944 52.037 0.071 0.000 0.627 124 A CB -1.148 18.044 19.000 0.319 0.000 0.815 124 A HN 0.963 nan 8.150 nan 0.000 0.443 125 E N -0.073 120.146 120.200 0.032 0.000 2.051 125 E HA -0.255 4.095 4.350 0.000 0.000 0.192 125 E C 1.291 177.877 176.600 -0.023 0.000 0.991 125 E CA 1.437 57.839 56.400 0.003 0.000 0.799 125 E CB -0.153 29.543 29.700 -0.007 0.000 0.748 125 E HN 0.514 nan 8.360 nan 0.000 0.449 126 D N 0.545 120.925 120.400 -0.034 0.000 2.123 126 D HA -0.183 4.457 4.640 0.000 0.000 0.196 126 D C 2.096 178.348 176.300 -0.081 0.000 0.992 126 D CA 0.923 54.895 54.000 -0.047 0.000 0.833 126 D CB -0.254 40.520 40.800 -0.042 0.000 0.954 126 D HN 0.264 nan 8.370 nan 0.000 0.455 127 L N 0.837 121.967 121.223 -0.155 0.000 2.017 127 L HA -0.180 4.160 4.340 0.000 0.000 0.208 127 L C 2.547 179.299 176.870 -0.197 0.000 1.073 127 L CA 1.493 56.151 54.840 -0.304 0.000 0.745 127 L CB -0.603 41.031 42.059 -0.708 0.000 0.894 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.527 115.102 115.700 -0.118 0.000 2.442 128 S HA -0.177 4.293 4.470 0.000 0.000 0.236 128 S C 1.657 176.266 174.600 0.016 0.000 1.007 128 S CA 0.894 59.106 58.200 0.020 0.000 0.965 128 S CB -0.275 62.966 63.200 0.069 0.000 0.773 128 S HN 0.407 nan 8.310 nan 0.000 0.504 129 K N 0.882 121.275 120.400 -0.011 0.000 2.387 129 K HA 0.177 4.497 4.320 0.000 0.000 0.198 129 K C 0.207 176.797 176.600 -0.016 0.000 1.022 129 K CA -0.073 56.210 56.287 -0.008 0.000 1.128 129 K CB 0.279 32.774 32.500 -0.009 0.000 0.853 129 K HN 0.689 nan 8.250 nan 0.000 0.523 130 Q N -1.581 118.204 119.800 -0.025 0.000 2.605 130 Q HA 0.302 4.642 4.340 0.000 0.000 0.296 130 Q C 0.308 176.274 176.000 -0.056 0.000 1.056 130 Q CA -0.861 54.924 55.803 -0.029 0.000 0.778 130 Q CB 1.133 29.858 28.738 -0.022 0.000 1.497 130 Q HN -0.030 nan 8.270 nan 0.000 0.443 131 T N -4.546 109.976 114.554 -0.053 0.000 3.009 131 T HA 0.151 4.501 4.350 0.000 0.000 0.267 131 T C 1.049 175.722 174.700 -0.045 0.000 0.942 131 T CA 0.462 62.510 62.100 -0.086 0.000 0.883 131 T CB 0.077 68.910 68.868 -0.057 0.000 1.192 131 T HN 0.524 nan 8.240 nan 0.000 0.524 132 E N 2.050 122.241 120.200 -0.016 0.000 2.110 132 E HA 0.059 4.409 4.350 0.000 0.000 0.193 132 E C 0.223 176.836 176.600 0.023 0.000 0.988 132 E CA 0.850 57.254 56.400 0.006 0.000 0.804 132 E CB -0.404 29.301 29.700 0.008 0.000 0.745 132 E HN 0.713 nan 8.360 nan 0.000 0.458 133 I N 1.326 121.912 120.570 0.026 0.000 2.312 133 I HA 0.342 4.512 4.170 0.000 0.000 0.290 133 I C 0.076 176.249 176.117 0.093 0.000 1.008 133 I CA -0.770 60.568 61.300 0.063 0.000 1.226 133 I CB 1.415 39.447 38.000 0.053 0.000 1.371 133 I HN 0.076 nan 8.210 nan 0.000 0.468 134 A N 6.960 129.854 122.820 0.123 0.000 2.287 134 A HA 0.720 5.040 4.320 0.000 0.000 0.273 134 A C -0.939 176.716 177.584 0.117 0.000 1.091 134 A CA -0.035 52.086 52.037 0.139 0.000 0.817 134 A CB 0.475 19.626 19.000 0.251 0.000 1.069 134 A HN 0.722 nan 8.150 nan 0.000 0.492 135 Y N -2.337 118.001 120.300 0.063 0.000 2.521 135 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 135 Y C -0.078 175.804 175.900 -0.029 0.000 1.121 135 Y CA -0.471 57.503 58.100 -0.211 0.000 1.037 135 Y CB 0.651 39.008 38.460 -0.173 0.000 1.330 135 Y HN 1.106 nan 8.280 nan 0.000 0.452 136 G N 0.263 109.122 108.800 0.097 0.000 2.782 136 G HA2 0.697 4.657 3.960 0.000 0.000 0.304 136 G HA3 0.697 4.657 3.960 0.000 0.000 0.304 136 G C -1.193 173.950 174.900 0.405 0.000 1.315 136 G CA -0.409 44.773 45.100 0.136 0.000 0.791 136 G HN 1.238 nan 8.290 nan 0.000 0.519 137 T N -2.856 112.020 114.554 0.536 0.000 2.696 137 T HA 0.654 5.004 4.350 0.000 0.000 0.291 137 T C -1.069 174.074 174.700 0.739 0.000 1.095 137 T CA -0.628 61.847 62.100 0.625 0.000 1.026 137 T CB 1.441 70.590 68.868 0.468 0.000 1.390 137 T HN 1.021 nan 8.240 nan 0.000 0.513 138 L N 1.703 123.268 121.223 0.568 0.000 2.349 138 L HA 0.457 4.797 4.340 0.000 0.000 0.275 138 L C -0.305 176.760 176.870 0.325 0.000 1.115 138 L CA 0.013 55.128 54.840 0.458 0.000 0.820 138 L CB 0.120 42.399 42.059 0.367 0.000 1.135 138 L HN 0.612 nan 8.230 nan 0.000 0.445 139 D N 2.676 123.237 120.400 0.267 0.000 2.362 139 D HA 0.108 4.748 4.640 0.000 0.000 0.242 139 D C 0.567 176.955 176.300 0.146 0.000 1.132 139 D CA 0.566 54.653 54.000 0.145 0.000 0.907 139 D CB 1.129 41.998 40.800 0.115 0.000 1.195 139 D HN 0.741 nan 8.370 nan 0.000 0.429 140 S N -0.377 115.378 115.700 0.091 0.000 3.533 140 S HA -0.131 4.339 4.470 0.000 0.000 0.347 140 S C 0.500 175.206 174.600 0.177 0.000 1.101 140 S CA 0.749 59.020 58.200 0.117 0.000 1.009 140 S CB -1.219 62.057 63.200 0.126 0.000 0.916 140 S HN 0.732 nan 8.310 nan 0.000 0.496 141 G N 0.540 109.427 108.800 0.146 0.000 2.735 141 G HA2 0.627 4.587 3.960 0.000 0.000 0.301 141 G HA3 0.627 4.587 3.960 0.000 0.000 0.301 141 G C 0.680 175.625 174.900 0.075 0.000 1.279 141 G CA 0.005 45.169 45.100 0.107 0.000 1.019 141 G HN 0.624 nan 8.290 nan 0.000 0.497 142 S N -1.274 114.440 115.700 0.022 0.000 2.428 142 S HA -0.084 4.386 4.470 0.000 0.000 0.230 142 S C 2.024 176.653 174.600 0.050 0.000 1.014 142 S CA 1.766 59.982 58.200 0.027 0.000 0.957 142 S CB -0.352 62.835 63.200 -0.021 0.000 0.784 142 S HN 0.441 nan 8.310 nan 0.000 0.499 143 T N 2.300 116.885 114.554 0.052 0.000 2.777 143 T HA -0.028 4.322 4.350 0.000 0.000 0.266 143 T C 1.735 176.632 174.700 0.327 0.000 1.040 143 T CA 1.558 63.740 62.100 0.137 0.000 1.141 143 T CB -0.266 68.674 68.868 0.120 0.000 0.868 143 T HN 0.531 nan 8.240 nan 0.000 0.444 144 K N 0.820 121.378 120.400 0.264 0.000 2.026 144 K HA -0.139 4.181 4.320 0.000 0.000 0.208 144 K C 2.316 178.946 176.600 0.051 0.000 1.048 144 K CA 1.231 57.677 56.287 0.265 0.000 0.929 144 K CB 0.020 32.611 32.500 0.152 0.000 0.713 144 K HN 0.173 nan 8.250 nan 0.000 0.439 145 E N 0.199 120.402 120.200 0.004 0.000 2.085 145 E HA -0.224 4.126 4.350 0.000 0.000 0.194 145 E C 1.833 178.354 176.600 -0.132 0.000 0.994 145 E CA 1.121 57.464 56.400 -0.095 0.000 0.801 145 E CB -0.375 29.314 29.700 -0.019 0.000 0.743 145 E HN 0.363 nan 8.360 nan 0.000 0.453 146 F N 0.759 120.602 119.950 -0.178 0.000 2.095 146 F HA -0.238 4.289 4.527 0.000 0.000 0.298 146 F C 2.105 177.691 175.800 -0.357 0.000 1.104 146 F CA 1.417 59.248 58.000 -0.281 0.000 1.232 146 F CB -0.405 38.374 39.000 -0.369 0.000 0.987 146 F HN -0.112 nan 8.300 nan 0.000 0.475 147 F N 0.518 120.362 119.950 -0.176 0.000 2.186 147 F HA -0.064 4.463 4.527 0.000 0.000 0.299 147 F C 2.721 178.105 175.800 -0.693 0.000 1.090 147 F CA 1.657 59.521 58.000 -0.226 0.000 1.307 147 F CB -0.775 38.358 39.000 0.222 0.000 1.019 147 F HN -0.107 nan 8.300 nan 0.000 0.489 148 R N 0.724 120.610 120.500 -1.024 0.000 2.096 148 R HA -0.120 4.220 4.340 0.000 0.000 0.235 148 R C 1.909 177.743 176.300 -0.777 0.000 1.127 148 R CA 1.512 56.620 56.100 -1.654 0.000 0.968 148 R CB -0.092 29.495 30.300 -1.188 0.000 0.861 148 R HN 0.220 nan 8.270 nan 0.000 0.440 149 R N -0.286 119.903 120.500 -0.519 0.000 2.290 149 R HA 0.127 4.467 4.340 0.000 0.000 0.197 149 R C 0.747 176.850 176.300 -0.329 0.000 0.913 149 R CA -0.044 55.853 56.100 -0.340 0.000 1.040 149 R CB 0.385 30.529 30.300 -0.259 0.000 0.992 149 R HN -0.017 nan 8.270 nan 0.000 0.500 150 S N 1.057 116.484 115.700 -0.456 0.000 2.562 150 S HA 0.065 4.535 4.470 0.000 0.000 0.281 150 S C 0.690 175.205 174.600 -0.142 0.000 1.333 150 S CA -0.007 57.953 58.200 -0.400 0.000 1.052 150 S CB 0.726 63.558 63.200 -0.614 0.000 0.884 150 S HN 0.176 nan 8.310 nan 0.000 0.506 151 K N 2.733 123.079 120.400 -0.089 0.000 2.413 151 K HA 0.229 4.549 4.320 0.000 0.000 0.204 151 K C -0.598 175.993 176.600 -0.015 0.000 1.041 151 K CA -0.272 55.998 56.287 -0.028 0.000 1.082 151 K CB 0.268 32.748 32.500 -0.033 0.000 0.871 151 K HN 0.458 nan 8.250 nan 0.000 0.535 152 I N 1.533 122.092 120.570 -0.018 0.000 2.556 152 I HA -0.052 4.118 4.170 0.000 0.000 0.284 152 I C 1.545 177.607 176.117 -0.092 0.000 1.114 152 I CA 0.201 61.443 61.300 -0.096 0.000 1.418 152 I CB 0.943 38.804 38.000 -0.231 0.000 1.394 152 I HN 0.122 nan 8.210 nan 0.000 0.552 153 A N 6.153 128.915 122.820 -0.097 0.000 1.873 153 A HA -0.223 4.097 4.320 0.000 0.000 0.219 153 A C 2.233 179.804 177.584 -0.022 0.000 1.269 153 A CA 2.703 54.712 52.037 -0.046 0.000 0.671 153 A CB -1.186 17.779 19.000 -0.057 0.000 0.842 153 A HN 0.590 nan 8.150 nan 0.000 0.460 154 V N -0.939 118.900 119.914 -0.126 0.000 2.287 154 V HA -0.274 3.846 4.120 0.000 0.000 0.248 154 V C 2.423 178.648 176.094 0.219 0.000 1.053 154 V CA 2.340 64.619 62.300 -0.036 0.000 1.027 154 V CB -1.090 30.636 31.823 -0.161 0.000 0.646 154 V HN 0.551 nan 8.190 nan 0.000 0.447 155 F N 0.254 120.334 119.950 0.217 0.000 2.186 155 F HA -0.105 4.422 4.527 0.000 0.000 0.299 155 F C 2.400 178.433 175.800 0.389 0.000 1.090 155 F CA 1.112 59.328 58.000 0.361 0.000 1.307 155 F CB -1.112 37.963 39.000 0.125 0.000 1.019 155 F HN 0.266 nan 8.300 nan 0.000 0.489 156 D N 0.765 121.400 120.400 0.391 0.000 2.097 156 D HA -0.204 4.436 4.640 0.000 0.000 0.195 156 D C 2.228 178.747 176.300 0.364 0.000 0.989 156 D CA 1.183 55.384 54.000 0.335 0.000 0.827 156 D CB -0.059 40.853 40.800 0.187 0.000 0.966 156 D HN 0.277 nan 8.370 nan 0.000 0.456 157 K N -0.203 120.368 120.400 0.284 0.000 2.057 157 K HA -0.132 4.188 4.320 0.000 0.000 0.207 157 K C 2.449 179.245 176.600 0.327 0.000 1.049 157 K CA 1.005 57.440 56.287 0.246 0.000 0.931 157 K CB -0.037 32.568 32.500 0.174 0.000 0.714 157 K HN 0.145 nan 8.250 nan 0.000 0.440 158 M N -0.376 119.483 119.600 0.431 0.000 2.117 158 M HA -0.187 4.293 4.480 0.000 0.000 0.262 158 M C 2.084 178.674 176.300 0.484 0.000 1.065 158 M CA 1.556 57.166 55.300 0.517 0.000 1.114 158 M CB -0.456 32.459 32.600 0.524 0.000 1.361 158 M HN 0.417 nan 8.290 nan 0.000 0.408 159 W N 1.161 122.662 121.300 0.335 0.000 2.363 159 W HA -0.188 4.472 4.660 0.000 0.000 0.296 159 W C 1.630 178.259 176.519 0.184 0.000 1.212 159 W CA 1.721 59.225 57.345 0.265 0.000 1.260 159 W CB -0.320 29.319 29.460 0.299 0.000 1.131 159 W HN 0.168 nan 8.180 nan 0.000 0.530 160 T N 0.414 115.034 114.554 0.111 0.000 2.720 160 T HA -0.323 4.027 4.350 0.000 0.000 0.268 160 T C 1.343 175.972 174.700 -0.119 0.000 1.037 160 T CA 2.153 64.226 62.100 -0.045 0.000 1.144 160 T CB -0.909 68.018 68.868 0.098 0.000 0.864 160 T HN 0.449 nan 8.240 nan 0.000 0.444 161 Y N 1.327 121.559 120.300 -0.114 0.000 2.153 161 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 161 Y C 2.343 178.061 175.900 -0.303 0.000 1.127 161 Y CA 1.203 59.198 58.100 -0.176 0.000 1.131 161 Y CB -0.419 37.957 38.460 -0.141 0.000 0.995 161 Y HN 0.063 nan 8.280 nan 0.000 0.505 162 M N 1.084 120.261 119.600 -0.706 0.000 2.080 162 M HA -0.247 4.233 4.480 0.000 0.000 0.260 162 M C 2.411 178.285 176.300 -0.711 0.000 1.068 162 M CA 2.427 57.202 55.300 -0.875 0.000 1.109 162 M CB -0.561 31.806 32.600 -0.389 0.000 1.342 162 M HN 0.398 nan 8.290 nan 0.000 0.405 163 R N 0.351 120.393 120.500 -0.764 0.000 2.159 163 R HA -0.114 4.226 4.340 0.000 0.000 0.237 163 R C 1.416 177.504 176.300 -0.353 0.000 1.131 163 R CA 1.883 57.582 56.100 -0.668 0.000 0.982 163 R CB -0.627 29.027 30.300 -1.077 0.000 0.868 163 R HN 0.445 nan 8.270 nan 0.000 0.453 164 S N -1.041 114.427 115.700 -0.388 0.000 2.730 164 S HA 0.468 4.938 4.470 0.000 0.000 0.244 164 S C 0.421 174.844 174.600 -0.295 0.000 1.022 164 S CA -0.373 57.669 58.200 -0.264 0.000 1.014 164 S CB 0.840 63.925 63.200 -0.193 0.000 0.963 164 S HN 0.447 nan 8.310 nan 0.000 0.540 165 A N 1.833 124.366 122.820 -0.480 0.000 2.407 165 A HA 0.619 4.939 4.320 0.000 0.000 0.248 165 A C 0.135 177.551 177.584 -0.280 0.000 1.082 165 A CA -0.062 51.692 52.037 -0.472 0.000 0.785 165 A CB 0.310 18.784 19.000 -0.878 0.000 1.020 165 A HN 0.392 nan 8.150 nan 0.000 0.489 166 E N 2.008 122.102 120.200 -0.178 0.000 2.275 166 E HA 0.432 4.782 4.350 0.000 0.000 0.270 166 E C -2.358 174.191 176.600 -0.085 0.000 0.882 166 E CA -1.307 55.024 56.400 -0.116 0.000 0.758 166 E CB 1.379 31.030 29.700 -0.081 0.000 1.195 166 E HN 0.738 nan 8.360 nan 0.000 0.419 167 P HA 0.089 nan 4.420 nan 0.000 0.272 167 P C 0.118 177.344 177.300 -0.124 0.000 1.240 167 P CA -0.414 62.634 63.100 -0.086 0.000 0.791 167 P CB 0.672 32.328 31.700 -0.075 0.000 0.978 168 S N -0.237 115.402 115.700 -0.101 0.000 2.599 168 S HA -0.022 4.448 4.470 0.000 0.000 0.303 168 S C 1.231 175.709 174.600 -0.204 0.000 1.267 168 S CA -0.157 57.973 58.200 -0.116 0.000 1.055 168 S CB -0.190 63.024 63.200 0.023 0.000 0.790 168 S HN 0.352 nan 8.310 nan 0.000 0.500 169 V N 3.579 123.238 119.914 -0.425 0.000 3.649 169 V HA 0.399 4.519 4.120 0.000 0.000 0.275 169 V C 0.269 176.188 176.094 -0.292 0.000 1.281 169 V CA -0.089 62.006 62.300 -0.342 0.000 1.143 169 V CB -1.102 30.457 31.823 -0.440 0.000 0.892 169 V HN 0.607 nan 8.190 nan 0.000 0.441 170 F N 1.686 121.678 119.950 0.070 0.000 2.371 170 F HA 0.700 5.227 4.527 0.000 0.000 0.329 170 F C 0.331 176.175 175.800 0.074 0.000 1.107 170 F CA -0.766 57.310 58.000 0.126 0.000 1.137 170 F CB 1.432 40.498 39.000 0.111 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N -0.010 120.086 119.914 0.304 0.000 3.040 171 V HA 0.581 4.701 4.120 0.000 0.000 0.312 171 V C 0.456 176.656 176.094 0.177 0.000 1.115 171 V CA -1.180 61.204 62.300 0.139 0.000 0.998 171 V CB 2.093 33.907 31.823 -0.015 0.000 1.042 171 V HN 0.752 nan 8.190 nan 0.000 0.433 172 R N 0.775 121.343 120.500 0.113 0.000 2.093 172 R HA 0.174 4.514 4.340 0.000 0.000 0.224 172 R C 0.721 177.110 176.300 0.148 0.000 1.101 172 R CA 1.495 57.666 56.100 0.119 0.000 0.979 172 R CB -0.034 30.310 30.300 0.074 0.000 0.877 172 R HN 0.995 nan 8.270 nan 0.000 0.441 173 T N -4.153 110.485 114.554 0.141 0.000 2.883 173 T HA 0.150 4.500 4.350 0.000 0.000 0.296 173 T C 1.038 175.865 174.700 0.213 0.000 1.117 173 T CA -0.435 61.773 62.100 0.179 0.000 1.006 173 T CB 1.800 70.742 68.868 0.123 0.000 1.191 173 T HN 0.091 nan 8.240 nan 0.000 0.508 174 T N -0.941 113.787 114.554 0.291 0.000 2.821 174 T HA -0.008 4.342 4.350 0.000 0.000 0.267 174 T C 2.327 177.166 174.700 0.231 0.000 1.046 174 T CA 1.196 63.533 62.100 0.395 0.000 1.139 174 T CB -0.960 68.147 68.868 0.399 0.000 0.871 174 T HN 0.919 nan 8.240 nan 0.000 0.454 175 A N 1.613 124.529 122.820 0.160 0.000 1.940 175 A HA -0.119 4.201 4.320 0.000 0.000 0.219 175 A C 2.335 179.933 177.584 0.024 0.000 1.176 175 A CA 1.896 53.993 52.037 0.099 0.000 0.631 175 A CB -0.882 18.170 19.000 0.087 0.000 0.814 175 A HN 0.725 nan 8.150 nan 0.000 0.446 176 E N -0.666 119.531 120.200 -0.005 0.000 2.072 176 E HA -0.096 4.254 4.350 0.000 0.000 0.191 176 E C 2.085 178.561 176.600 -0.207 0.000 0.985 176 E CA 0.921 57.275 56.400 -0.076 0.000 0.801 176 E CB -0.380 29.288 29.700 -0.052 0.000 0.750 176 E HN 0.524 nan 8.360 nan 0.000 0.452 177 G N 0.517 109.092 108.800 -0.375 0.000 2.421 177 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 177 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 177 G C 1.655 176.274 174.900 -0.469 0.000 1.171 177 G CA 0.863 45.404 45.100 -0.932 0.000 0.775 177 G HN 0.220 nan 8.290 nan 0.000 0.543 178 V N 1.597 121.425 119.914 -0.143 0.000 2.332 178 V HA -0.162 3.958 4.120 0.000 0.000 0.248 178 V C 3.335 179.445 176.094 0.027 0.000 1.055 178 V CA 2.103 64.443 62.300 0.067 0.000 1.038 178 V CB -0.837 31.067 31.823 0.136 0.000 0.651 178 V HN 0.478 nan 8.190 nan 0.000 0.450 179 A N -0.236 122.572 122.820 -0.020 0.000 1.933 179 A HA -0.251 4.069 4.320 0.000 0.000 0.218 179 A C 2.387 179.943 177.584 -0.047 0.000 1.175 179 A CA 2.003 54.027 52.037 -0.023 0.000 0.628 179 A CB -0.556 18.423 19.000 -0.034 0.000 0.814 179 A HN 0.493 nan 8.150 nan 0.000 0.444 180 R N -0.485 119.945 120.500 -0.118 0.000 2.081 180 R HA -0.092 4.248 4.340 0.000 0.000 0.235 180 R C 1.923 178.224 176.300 0.001 0.000 1.131 180 R CA 1.688 57.675 56.100 -0.189 0.000 0.960 180 R CB -0.380 29.608 30.300 -0.519 0.000 0.856 180 R HN 0.306 nan 8.270 nan 0.000 0.436 181 V N 0.854 120.860 119.914 0.153 0.000 2.295 181 V HA -0.234 3.886 4.120 0.000 0.000 0.246 181 V C 2.327 178.498 176.094 0.128 0.000 1.049 181 V CA 1.979 64.426 62.300 0.244 0.000 1.024 181 V CB -0.476 31.491 31.823 0.239 0.000 0.648 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N -0.022 120.528 120.500 0.082 0.000 2.152 182 R HA -0.140 4.200 4.340 0.000 0.000 0.232 182 R C 1.911 178.234 176.300 0.038 0.000 1.117 182 R CA 1.116 57.249 56.100 0.056 0.000 0.981 182 R CB -0.135 30.190 30.300 0.042 0.000 0.870 182 R HN 0.360 nan 8.270 nan 0.000 0.451 183 K N -0.635 119.779 120.400 0.025 0.000 2.358 183 K HA 0.060 4.380 4.320 0.000 0.000 0.197 183 K C 1.355 177.964 176.600 0.015 0.000 1.025 183 K CA 0.371 56.664 56.287 0.010 0.000 1.104 183 K CB 0.827 33.319 32.500 -0.012 0.000 0.855 183 K HN 0.067 nan 8.250 nan 0.000 0.531 184 S N 0.643 116.367 115.700 0.040 0.000 2.593 184 S HA 0.051 4.521 4.470 0.000 0.000 0.217 184 S C 0.284 174.920 174.600 0.060 0.000 0.966 184 S CA -0.291 57.943 58.200 0.057 0.000 0.914 184 S CB -0.357 62.917 63.200 0.124 0.000 0.776 184 S HN 0.225 nan 8.310 nan 0.000 0.523 185 K N 0.567 120.997 120.400 0.051 0.000 3.069 185 K HA -0.177 4.143 4.320 0.000 0.000 0.267 185 K C 0.835 177.466 176.600 0.051 0.000 1.082 185 K CA 0.299 56.612 56.287 0.043 0.000 0.782 185 K CB -2.242 30.277 32.500 0.032 0.000 1.230 185 K HN 0.972 nan 8.250 nan 0.000 0.488 186 G N -0.158 108.683 108.800 0.069 0.000 2.157 186 G HA2 -0.306 3.655 3.960 0.000 0.000 0.248 186 G HA3 -0.306 3.655 3.960 0.000 0.000 0.248 186 G C 0.540 175.487 174.900 0.078 0.000 0.979 186 G CA 0.468 45.609 45.100 0.068 0.000 0.650 186 G HN 0.197 nan 8.290 nan 0.000 0.529 187 K N -0.770 119.689 120.400 0.099 0.000 2.404 187 K HA 0.295 4.615 4.320 0.000 0.000 0.194 187 K C -0.115 176.598 176.600 0.188 0.000 1.023 187 K CA -0.122 56.231 56.287 0.110 0.000 1.094 187 K CB 0.288 32.839 32.500 0.086 0.000 0.841 187 K HN 0.590 nan 8.250 nan 0.000 0.523 188 Y N 0.099 120.432 120.300 0.056 0.000 2.433 188 Y HA 0.491 5.041 4.550 0.000 0.000 0.337 188 Y C -1.533 174.435 175.900 0.113 0.000 1.026 188 Y CA -1.381 56.766 58.100 0.078 0.000 1.037 188 Y CB 1.585 40.069 38.460 0.039 0.000 1.245 188 Y HN -0.034 nan 8.280 nan 0.000 0.443 189 A N 5.603 128.148 122.820 -0.457 0.000 2.350 189 A HA 0.710 5.030 4.320 0.000 0.000 0.324 189 A C -2.212 175.121 177.584 -0.419 0.000 1.118 189 A CA -0.521 51.362 52.037 -0.257 0.000 0.783 189 A CB 0.781 19.715 19.000 -0.110 0.000 1.236 189 A HN 0.603 nan 8.150 nan 0.000 0.457 190 F N 2.482 122.275 119.950 -0.262 0.000 2.444 190 F HA 0.596 5.123 4.527 0.000 0.000 0.342 190 F C -0.830 174.968 175.800 -0.004 0.000 1.121 190 F CA -1.543 56.394 58.000 -0.105 0.000 0.997 190 F CB 1.217 40.286 39.000 0.115 0.000 1.130 190 F HN 0.417 nan 8.300 nan 0.000 0.454 191 L N 7.962 129.100 121.223 -0.142 0.000 2.261 191 L HA 0.526 4.866 4.340 0.000 0.000 0.289 191 L C -0.457 176.103 176.870 -0.517 0.000 1.059 191 L CA -0.329 54.385 54.840 -0.210 0.000 0.816 191 L CB 0.628 42.684 42.059 -0.005 0.000 1.191 191 L HN 0.666 nan 8.230 nan 0.000 0.431 192 L N 0.039 120.986 121.223 -0.460 0.000 2.630 192 L HA 0.619 4.959 4.340 0.000 0.000 0.258 192 L C -0.871 175.880 176.870 -0.199 0.000 1.072 192 L CA -1.121 53.462 54.840 -0.428 0.000 0.885 192 L CB 1.845 43.515 42.059 -0.648 0.000 1.502 192 L HN 0.328 nan 8.230 nan 0.000 0.406 193 E N 0.621 120.745 120.200 -0.127 0.000 2.392 193 E HA 0.078 4.428 4.350 0.000 0.000 0.264 193 E C 0.890 177.481 176.600 -0.015 0.000 1.024 193 E CA 0.427 56.779 56.400 -0.080 0.000 0.903 193 E CB 1.261 30.942 29.700 -0.033 0.000 0.963 193 E HN 0.757 nan 8.360 nan 0.000 0.432 194 S N 1.772 117.446 115.700 -0.043 0.000 2.387 194 S HA -0.275 4.196 4.470 0.000 0.000 0.230 194 S C 1.972 176.636 174.600 0.106 0.000 1.035 194 S CA 1.890 60.094 58.200 0.007 0.000 1.014 194 S CB -0.951 62.220 63.200 -0.048 0.000 0.836 194 S HN 0.740 nan 8.310 nan 0.000 0.466 195 T N 1.044 115.669 114.554 0.117 0.000 2.635 195 T HA -0.116 4.234 4.350 0.000 0.000 0.267 195 T C 1.888 176.924 174.700 0.560 0.000 1.040 195 T CA 1.642 63.922 62.100 0.300 0.000 1.156 195 T CB -0.581 68.517 68.868 0.384 0.000 0.863 195 T HN 0.220 nan 8.240 nan 0.000 0.430 196 M N 1.813 121.665 119.600 0.420 0.000 2.132 196 M HA 0.031 4.511 4.480 0.000 0.000 0.263 196 M C 2.383 178.880 176.300 0.328 0.000 1.065 196 M CA 1.128 56.656 55.300 0.380 0.000 1.122 196 M CB -1.699 31.072 32.600 0.285 0.000 1.365 196 M HN 0.307 nan 8.290 nan 0.000 0.411 197 N N 1.002 119.842 118.700 0.234 0.000 2.069 197 N HA -0.178 4.562 4.740 0.000 0.000 0.191 197 N C 1.507 177.149 175.510 0.220 0.000 1.031 197 N CA 1.617 54.778 53.050 0.185 0.000 0.852 197 N CB -0.094 38.458 38.487 0.107 0.000 1.018 197 N HN 0.463 nan 8.380 nan 0.000 0.423 198 E N -1.297 119.072 120.200 0.283 0.000 2.153 198 E HA -0.208 4.142 4.350 0.000 0.000 0.194 198 E C 1.649 178.485 176.600 0.392 0.000 0.988 198 E CA 0.840 57.443 56.400 0.339 0.000 0.811 198 E CB -0.230 29.696 29.700 0.376 0.000 0.746 198 E HN 0.466 nan 8.360 nan 0.000 0.466 199 Y N 1.485 121.952 120.300 0.279 0.000 2.133 199 Y HA -0.199 4.352 4.550 0.000 0.000 0.287 199 Y C 2.015 177.903 175.900 -0.019 0.000 1.134 199 Y CA 1.210 59.272 58.100 -0.063 0.000 1.133 199 Y CB -0.106 38.105 38.460 -0.415 0.000 0.987 199 Y HN -0.058 nan 8.280 nan 0.000 0.502 200 I N 0.949 121.525 120.570 0.010 0.000 2.335 200 I HA -0.292 3.878 4.170 0.000 0.000 0.251 200 I C 2.376 178.460 176.117 -0.054 0.000 1.129 200 I CA 1.771 63.038 61.300 -0.055 0.000 1.402 200 I CB -1.402 36.666 38.000 0.113 0.000 1.069 200 I HN 0.437 nan 8.210 nan 0.000 0.424 201 E N 0.562 120.778 120.200 0.027 0.000 2.204 201 E HA -0.217 4.133 4.350 0.000 0.000 0.195 201 E C 1.349 177.957 176.600 0.013 0.000 0.990 201 E CA 0.905 57.333 56.400 0.047 0.000 0.821 201 E CB 0.240 30.003 29.700 0.104 0.000 0.750 201 E HN 0.441 nan 8.360 nan 0.000 0.477 202 Q N 0.351 120.126 119.800 -0.042 0.000 2.222 202 Q HA 0.121 4.461 4.340 0.000 0.000 0.206 202 Q C -0.379 175.527 176.000 -0.157 0.000 0.877 202 Q CA 0.154 55.926 55.803 -0.051 0.000 0.958 202 Q CB 0.709 29.455 28.738 0.013 0.000 1.075 202 Q HN 0.039 nan 8.270 nan 0.000 0.483 203 R N 0.706 121.089 120.500 -0.196 0.000 2.637 203 R HA 0.426 4.766 4.340 0.000 0.000 0.291 203 R C 0.136 176.383 176.300 -0.087 0.000 0.963 203 R CA -0.637 55.346 56.100 -0.195 0.000 0.901 203 R CB 1.409 31.531 30.300 -0.296 0.000 1.160 203 R HN -0.033 nan 8.270 nan 0.000 0.457 204 K N 2.600 122.965 120.400 -0.057 0.000 2.380 204 K HA 0.080 4.400 4.320 0.000 0.000 0.267 204 K C -1.386 175.205 176.600 -0.016 0.000 0.990 204 K CA -1.048 55.224 56.287 -0.024 0.000 0.946 204 K CB 0.430 32.922 32.500 -0.014 0.000 0.937 204 K HN 0.332 nan 8.250 nan 0.000 0.491 205 P HA 0.063 nan 4.420 nan 0.000 0.258 205 P C -0.699 176.605 177.300 0.006 0.000 1.403 205 P CA 0.006 63.109 63.100 0.004 0.000 0.826 205 P CB -0.537 31.169 31.700 0.010 0.000 1.414 206 c N 1.113 119.714 118.600 0.001 0.000 4.028 206 c HA -0.122 4.448 4.570 0.000 0.000 0.300 206 c C 1.108 175.209 174.090 0.019 0.000 1.399 206 c CA 0.976 57.309 56.329 0.007 0.000 2.051 206 c CB -3.120 39.394 42.510 0.008 0.000 1.318 206 c HN 0.524 nan 8.230 nan 0.000 0.696 207 D N -0.585 119.830 120.400 0.025 0.000 2.431 207 D HA 0.177 4.817 4.640 0.000 0.000 0.213 207 D C 0.544 176.870 176.300 0.044 0.000 1.130 207 D CA 0.768 54.788 54.000 0.032 0.000 0.834 207 D CB 0.083 40.902 40.800 0.031 0.000 0.985 207 D HN 0.705 nan 8.370 nan 0.000 0.504 208 T N -1.759 112.825 114.554 0.049 0.000 2.930 208 T HA 0.746 5.096 4.350 0.000 0.000 0.290 208 T C -0.074 174.664 174.700 0.062 0.000 1.052 208 T CA -0.953 61.187 62.100 0.066 0.000 1.017 208 T CB 2.342 71.263 68.868 0.088 0.000 1.137 208 T HN 0.238 nan 8.240 nan 0.000 0.511 209 M N -0.298 119.342 119.600 0.067 0.000 2.534 209 M HA 0.579 5.059 4.480 0.000 0.000 0.280 209 M C -1.416 174.921 176.300 0.062 0.000 1.217 209 M CA -1.095 54.242 55.300 0.062 0.000 0.893 209 M CB 2.297 34.925 32.600 0.048 0.000 1.730 209 M HN 0.701 nan 8.290 nan 0.000 0.483 210 K N 2.294 122.731 120.400 0.062 0.000 2.234 210 K HA 0.639 4.959 4.320 0.000 0.000 0.282 210 K C -1.144 175.476 176.600 0.033 0.000 1.039 210 K CA -0.593 55.724 56.287 0.050 0.000 0.928 210 K CB 1.150 33.685 32.500 0.058 0.000 1.039 210 K HN 0.712 nan 8.250 nan 0.000 0.470 211 V N 0.649 120.575 119.914 0.020 0.000 2.735 211 V HA 0.855 4.975 4.120 0.000 0.000 0.310 211 V C 0.129 176.226 176.094 0.005 0.000 1.061 211 V CA 0.076 62.383 62.300 0.012 0.000 0.913 211 V CB 0.649 32.476 31.823 0.008 0.000 1.005 211 V HN 1.113 nan 8.190 nan 0.000 0.428 212 G N 2.516 111.319 108.800 0.004 0.000 2.782 212 G HA2 0.332 4.292 3.960 0.000 0.000 0.228 212 G HA3 0.332 4.292 3.960 0.000 0.000 0.228 212 G C 0.214 175.114 174.900 0.000 0.000 1.372 212 G CA 0.023 45.125 45.100 0.003 0.000 0.862 212 G HN 2.046 nan 8.290 nan 0.000 0.547 213 G N -0.656 108.144 108.800 -0.000 0.000 2.537 213 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 213 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 213 G C 0.078 174.966 174.900 -0.020 0.000 1.310 213 G CA -0.145 44.948 45.100 -0.011 0.000 1.027 213 G HN 0.848 nan 8.290 nan 0.000 0.505 214 N N -0.899 117.774 118.700 -0.044 0.000 2.503 214 N HA 0.168 4.909 4.740 0.000 0.000 0.267 214 N C 1.050 176.516 175.510 -0.073 0.000 1.214 214 N CA -0.636 52.366 53.050 -0.081 0.000 0.959 214 N CB 1.568 39.985 38.487 -0.117 0.000 1.142 214 N HN 0.112 nan 8.380 nan 0.000 0.455 215 L N 0.283 121.425 121.223 -0.136 0.000 2.341 215 L HA 0.057 4.397 4.340 0.000 0.000 0.214 215 L C 0.582 177.345 176.870 -0.179 0.000 1.115 215 L CA 1.209 55.975 54.840 -0.123 0.000 0.820 215 L CB -0.653 41.192 42.059 -0.357 0.000 0.944 215 L HN 0.678 nan 8.230 nan 0.000 0.452 216 D N -4.020 116.204 120.400 -0.294 0.000 2.825 216 D HA 0.358 4.998 4.640 0.000 0.000 0.327 216 D C -0.878 175.282 176.300 -0.234 0.000 1.277 216 D CA -0.675 53.163 54.000 -0.270 0.000 0.950 216 D CB 1.022 41.526 40.800 -0.493 0.000 1.438 216 D HN -0.270 nan 8.370 nan 0.000 0.526 217 S N -1.031 114.547 115.700 -0.202 0.000 2.647 217 S HA 0.676 5.146 4.470 0.000 0.000 0.300 217 S C -0.643 173.833 174.600 -0.208 0.000 1.129 217 S CA -0.914 57.172 58.200 -0.190 0.000 1.029 217 S CB 1.290 64.409 63.200 -0.135 0.000 1.007 217 S HN 0.648 nan 8.310 nan 0.000 0.484 218 K N 0.904 121.152 120.400 -0.252 0.000 2.373 218 K HA 0.891 5.211 4.320 0.000 0.000 0.274 218 K C -0.523 175.879 176.600 -0.330 0.000 1.024 218 K CA -1.264 54.863 56.287 -0.266 0.000 0.867 218 K CB 1.051 33.385 32.500 -0.276 0.000 1.524 218 K HN 0.621 nan 8.250 nan 0.000 0.406 219 G N -0.321 108.270 108.800 -0.349 0.000 2.690 219 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 219 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 219 G C -1.989 172.676 174.900 -0.391 0.000 1.403 219 G CA -0.604 44.238 45.100 -0.430 0.000 0.864 219 G HN 0.291 nan 8.290 nan 0.000 0.480 220 Y N -0.374 119.603 120.300 -0.539 0.000 2.352 220 Y HA 0.748 5.298 4.550 0.000 0.000 0.326 220 Y C 0.873 176.389 175.900 -0.640 0.000 1.166 220 Y CA -1.033 56.681 58.100 -0.644 0.000 1.182 220 Y CB 2.129 39.991 38.460 -0.996 0.000 1.216 220 Y HN 0.762 nan 8.280 nan 0.000 0.474 221 G N 2.047 110.865 108.800 0.031 0.000 2.660 221 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 221 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 221 G C -1.621 173.657 174.900 0.630 0.000 1.369 221 G CA -0.833 44.479 45.100 0.353 0.000 0.912 221 G HN 0.351 nan 8.290 nan 0.000 0.479 222 I N 1.500 122.387 120.570 0.529 0.000 2.416 222 I HA 0.422 4.592 4.170 0.000 0.000 0.288 222 I C 0.885 177.081 176.117 0.132 0.000 1.051 222 I CA -0.497 60.976 61.300 0.289 0.000 1.375 222 I CB 0.735 38.830 38.000 0.158 0.000 1.407 222 I HN 0.538 nan 8.210 nan 0.000 0.516 223 A N 5.886 128.682 122.820 -0.040 0.000 2.312 223 A HA 0.853 5.173 4.320 0.000 0.000 0.328 223 A C 0.114 177.551 177.584 -0.245 0.000 1.158 223 A CA -0.330 51.506 52.037 -0.335 0.000 0.821 223 A CB 1.002 19.633 19.000 -0.616 0.000 1.170 223 A HN 0.780 nan 8.150 nan 0.000 0.490 224 T N -0.513 113.873 114.554 -0.279 0.000 2.900 224 T HA 0.698 5.048 4.350 0.000 0.000 0.303 224 T C -3.230 171.330 174.700 -0.235 0.000 1.142 224 T CA -1.965 60.009 62.100 -0.210 0.000 1.007 224 T CB 1.457 70.237 68.868 -0.146 0.000 1.156 224 T HN 0.298 nan 8.240 nan 0.000 0.490 225 P HA 0.209 nan 4.420 nan 0.000 0.266 225 P C -0.418 176.779 177.300 -0.171 0.000 1.195 225 P CA -0.373 62.608 63.100 -0.198 0.000 0.768 225 P CB 0.339 31.944 31.700 -0.158 0.000 0.838 226 K N 2.809 123.103 120.400 -0.176 0.000 2.466 226 K HA 0.195 4.515 4.320 0.000 0.000 0.278 226 K C 1.243 177.784 176.600 -0.098 0.000 1.048 226 K CA 1.529 57.736 56.287 -0.134 0.000 1.088 226 K CB -1.292 31.130 32.500 -0.129 0.000 0.884 226 K HN 0.714 nan 8.250 nan 0.000 0.478 227 G N 2.300 111.053 108.800 -0.078 0.000 2.159 227 G HA2 -0.294 3.666 3.960 0.000 0.000 0.256 227 G HA3 -0.294 3.666 3.960 0.000 0.000 0.256 227 G C 0.142 175.007 174.900 -0.059 0.000 0.977 227 G CA 0.399 45.464 45.100 -0.058 0.000 0.652 227 G HN 0.857 nan 8.290 nan 0.000 0.531 228 S N 0.199 115.855 115.700 -0.074 0.000 2.568 228 S HA 0.474 4.944 4.470 0.000 0.000 0.282 228 S C 2.036 176.603 174.600 -0.055 0.000 1.338 228 S CA 0.926 59.082 58.200 -0.074 0.000 1.045 228 S CB 0.896 64.038 63.200 -0.097 0.000 0.873 228 S HN 1.495 nan 8.310 nan 0.000 0.516 229 S N 4.854 120.524 115.700 -0.049 0.000 2.402 229 S HA -0.049 4.421 4.470 0.000 0.000 0.229 229 S C 1.851 176.436 174.600 -0.025 0.000 1.021 229 S CA 0.726 58.907 58.200 -0.031 0.000 0.974 229 S CB -0.634 62.550 63.200 -0.027 0.000 0.800 229 S HN 0.726 nan 8.310 nan 0.000 0.484 230 L N 1.582 122.777 121.223 -0.047 0.000 2.191 230 L HA -0.004 4.337 4.340 0.000 0.000 0.212 230 L C 2.896 179.762 176.870 -0.007 0.000 1.103 230 L CA 0.910 55.729 54.840 -0.035 0.000 0.769 230 L CB -1.248 40.745 42.059 -0.109 0.000 0.908 230 L HN 0.540 nan 8.230 nan 0.000 0.438 231 G N 0.441 109.226 108.800 -0.025 0.000 2.599 231 G HA2 -0.440 3.520 3.960 0.000 0.000 0.219 231 G HA3 -0.440 3.520 3.960 0.000 0.000 0.219 231 G C 1.292 176.201 174.900 0.014 0.000 1.193 231 G CA 1.466 46.559 45.100 -0.012 0.000 0.778 231 G HN 0.422 nan 8.290 nan 0.000 0.589 232 N N 1.126 119.834 118.700 0.014 0.000 2.043 232 N HA -0.035 4.705 4.740 0.000 0.000 0.193 232 N C 2.403 177.935 175.510 0.035 0.000 1.037 232 N CA 2.215 55.279 53.050 0.023 0.000 0.851 232 N CB -0.520 37.977 38.487 0.018 0.000 1.027 232 N HN 0.294 nan 8.380 nan 0.000 0.422 233 A N -0.157 122.691 122.820 0.046 0.000 1.933 233 A HA -0.046 4.274 4.320 0.000 0.000 0.218 233 A C 2.451 180.078 177.584 0.071 0.000 1.175 233 A CA 1.517 53.592 52.037 0.064 0.000 0.628 233 A CB -0.857 18.196 19.000 0.088 0.000 0.814 233 A HN 0.209 nan 8.150 nan 0.000 0.444 234 V N 0.765 120.727 119.914 0.080 0.000 2.343 234 V HA -0.268 3.852 4.120 0.000 0.000 0.247 234 V C 2.441 178.571 176.094 0.060 0.000 1.051 234 V CA 2.351 64.701 62.300 0.082 0.000 1.036 234 V CB -1.059 30.811 31.823 0.079 0.000 0.654 234 V HN 0.766 nan 8.190 nan 0.000 0.451 235 N N 0.338 119.071 118.700 0.056 0.000 2.058 235 N HA -0.148 4.592 4.740 0.000 0.000 0.191 235 N C 1.677 177.211 175.510 0.040 0.000 1.037 235 N CA 1.713 54.797 53.050 0.056 0.000 0.848 235 N CB -0.306 38.211 38.487 0.049 0.000 1.021 235 N HN 0.434 nan 8.380 nan 0.000 0.422 236 L N -0.306 120.935 121.223 0.030 0.000 2.083 236 L HA -0.082 4.258 4.340 0.000 0.000 0.209 236 L C 2.450 179.315 176.870 -0.008 0.000 1.083 236 L CA 1.124 55.974 54.840 0.016 0.000 0.752 236 L CB -0.681 41.391 42.059 0.021 0.000 0.899 236 L HN 0.245 nan 8.230 nan 0.000 0.433 237 A N -0.092 122.721 122.820 -0.011 0.000 1.902 237 A HA -0.142 4.178 4.320 0.000 0.000 0.217 237 A C 2.365 179.887 177.584 -0.103 0.000 1.181 237 A CA 1.731 53.720 52.037 -0.080 0.000 0.623 237 A CB -0.810 18.168 19.000 -0.038 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.217 120.118 119.914 -0.022 0.000 2.343 238 V HA -0.269 3.851 4.120 0.000 0.000 0.247 238 V C 2.568 178.671 176.094 0.015 0.000 1.051 238 V CA 1.986 64.299 62.300 0.022 0.000 1.036 238 V CB -0.753 31.137 31.823 0.110 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.226 121.003 121.223 0.009 0.000 2.046 239 L HA -0.212 4.128 4.340 0.000 0.000 0.208 239 L C 2.575 179.432 176.870 -0.022 0.000 1.077 239 L CA 1.997 56.840 54.840 0.005 0.000 0.747 239 L CB -0.618 41.445 42.059 0.007 0.000 0.896 239 L HN 0.342 nan 8.230 nan 0.000 0.432 240 K N 0.841 121.205 120.400 -0.061 0.000 2.026 240 K HA -0.166 4.154 4.320 0.000 0.000 0.208 240 K C 2.166 178.701 176.600 -0.107 0.000 1.048 240 K CA 1.253 57.485 56.287 -0.091 0.000 0.929 240 K CB -0.105 32.306 32.500 -0.149 0.000 0.713 240 K HN 0.195 nan 8.250 nan 0.000 0.439 241 L N 1.177 122.307 121.223 -0.155 0.000 2.079 241 L HA -0.226 4.114 4.340 0.000 0.000 0.210 241 L C 2.432 179.286 176.870 -0.027 0.000 1.081 241 L CA 1.412 56.184 54.840 -0.115 0.000 0.752 241 L CB -0.715 41.272 42.059 -0.120 0.000 0.896 241 L HN 0.386 nan 8.230 nan 0.000 0.433 242 N N 0.490 119.191 118.700 0.001 0.000 2.106 242 N HA -0.196 4.544 4.740 0.000 0.000 0.188 242 N C 1.728 177.247 175.510 0.016 0.000 1.029 242 N CA 1.440 54.509 53.050 0.031 0.000 0.848 242 N CB 0.020 38.534 38.487 0.044 0.000 1.007 242 N HN 0.269 nan 8.380 nan 0.000 0.423 243 E N -0.419 119.783 120.200 0.002 0.000 2.265 243 E HA -0.134 4.216 4.350 0.000 0.000 0.196 243 E C 1.603 178.206 176.600 0.004 0.000 0.996 243 E CA 0.694 57.095 56.400 0.003 0.000 0.832 243 E CB -0.003 29.696 29.700 -0.002 0.000 0.756 243 E HN 0.578 nan 8.360 nan 0.000 0.491 244 Q N -1.036 118.764 119.800 0.001 0.000 2.432 244 Q HA 0.056 4.396 4.340 0.000 0.000 0.205 244 Q C 1.182 177.192 176.000 0.016 0.000 0.945 244 Q CA 0.526 56.334 55.803 0.008 0.000 0.924 244 Q CB 0.796 29.538 28.738 0.006 0.000 1.016 244 Q HN 0.387 nan 8.270 nan 0.000 0.503 245 G N 0.728 109.540 108.800 0.020 0.000 2.175 245 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 245 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 245 G C 0.597 175.521 174.900 0.040 0.000 0.982 245 G CA 0.241 45.360 45.100 0.031 0.000 0.641 245 G HN 0.345 nan 8.290 nan 0.000 0.527 246 L N 0.551 121.792 121.223 0.030 0.000 2.042 246 L HA 0.050 4.390 4.340 0.000 0.000 0.210 246 L C 2.803 179.699 176.870 0.044 0.000 1.076 246 L CA 2.658 57.514 54.840 0.027 0.000 0.749 246 L CB -0.796 41.266 42.059 0.004 0.000 0.893 246 L HN 0.497 nan 8.230 nan 0.000 0.432 247 L N -0.511 120.753 121.223 0.068 0.000 2.083 247 L HA -0.229 4.111 4.340 0.000 0.000 0.209 247 L C 2.321 179.308 176.870 0.194 0.000 1.083 247 L CA 1.295 56.223 54.840 0.148 0.000 0.752 247 L CB -0.748 41.432 42.059 0.203 0.000 0.899 247 L HN 0.269 nan 8.230 nan 0.000 0.433 248 D N 0.162 120.639 120.400 0.129 0.000 2.144 248 D HA -0.178 4.462 4.640 0.000 0.000 0.200 248 D C 2.115 178.496 176.300 0.135 0.000 0.978 248 D CA 1.040 55.111 54.000 0.118 0.000 0.833 248 D CB 0.047 40.891 40.800 0.075 0.000 0.961 248 D HN 0.274 nan 8.370 nan 0.000 0.470 249 K N 0.709 121.175 120.400 0.111 0.000 2.057 249 K HA -0.059 4.261 4.320 0.000 0.000 0.206 249 K C 2.313 178.998 176.600 0.141 0.000 1.050 249 K CA 0.517 56.864 56.287 0.100 0.000 0.935 249 K CB -0.020 32.517 32.500 0.062 0.000 0.715 249 K HN 0.088 nan 8.250 nan 0.000 0.439 250 L N 0.688 122.014 121.223 0.171 0.000 2.093 250 L HA -0.173 4.167 4.340 0.000 0.000 0.208 250 L C 2.519 179.732 176.870 0.572 0.000 1.085 250 L CA 1.071 56.077 54.840 0.276 0.000 0.755 250 L CB -0.397 41.644 42.059 -0.031 0.000 0.904 250 L HN 0.140 nan 8.230 nan 0.000 0.435 251 K N 0.683 121.391 120.400 0.512 0.000 2.026 251 K HA -0.153 4.167 4.320 0.000 0.000 0.208 251 K C 1.882 178.695 176.600 0.354 0.000 1.048 251 K CA 1.479 57.978 56.287 0.355 0.000 0.929 251 K CB -0.141 32.373 32.500 0.023 0.000 0.713 251 K HN 0.186 nan 8.250 nan 0.000 0.439 252 N N 0.765 119.637 118.700 0.286 0.000 2.166 252 N HA -0.169 4.571 4.740 0.000 0.000 0.186 252 N C 1.570 177.208 175.510 0.215 0.000 1.019 252 N CA 1.173 54.403 53.050 0.300 0.000 0.856 252 N CB -0.188 38.438 38.487 0.233 0.000 0.993 252 N HN 0.338 nan 8.380 nan 0.000 0.426 253 K N 0.083 120.559 120.400 0.128 0.000 2.009 253 K HA -0.147 4.173 4.320 0.000 0.000 0.210 253 K C 1.547 178.030 176.600 -0.196 0.000 1.049 253 K CA 1.396 57.615 56.287 -0.114 0.000 0.929 253 K CB -0.165 32.165 32.500 -0.283 0.000 0.714 253 K HN 0.173 nan 8.250 nan 0.000 0.440 254 W N -0.999 120.445 121.300 0.240 0.000 2.863 254 W HA 0.071 4.731 4.660 0.000 0.000 0.258 254 W C 1.894 178.452 176.519 0.064 0.000 1.298 254 W CA -0.575 56.851 57.345 0.136 0.000 1.451 254 W CB 0.090 29.607 29.460 0.094 0.000 1.107 254 W HN 0.206 nan 8.180 nan 0.000 0.641 255 W N -2.012 119.303 121.300 0.026 0.000 2.846 255 W HA -0.037 4.623 4.660 0.000 0.000 0.273 255 W C 1.602 177.895 176.519 -0.377 0.000 1.081 255 W CA 0.782 57.978 57.345 -0.248 0.000 1.692 255 W CB -0.816 28.166 29.460 -0.796 0.000 1.106 255 W HN -0.142 nan 8.180 nan 0.000 0.577 256 Y N 0.584 121.105 120.300 0.368 0.000 2.396 256 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 256 Y C 2.041 178.007 175.900 0.111 0.000 1.128 256 Y CA 0.449 58.669 58.100 0.199 0.000 1.194 256 Y CB -1.166 37.392 38.460 0.165 0.000 1.124 256 Y HN -0.192 nan 8.280 nan 0.000 0.543 257 D N 0.605 121.122 120.400 0.195 0.000 2.218 257 D HA -0.115 4.525 4.640 0.000 0.000 0.204 257 D C 1.046 177.371 176.300 0.043 0.000 0.976 257 D CA 1.317 55.370 54.000 0.088 0.000 0.853 257 D CB -0.171 40.641 40.800 0.020 0.000 0.939 257 D HN 0.329 nan 8.370 nan 0.000 0.481 258 K N 0.357 120.781 120.400 0.040 0.000 2.437 258 K HA 0.233 4.553 4.320 0.000 0.000 0.205 258 K C 0.815 177.432 176.600 0.029 0.000 1.026 258 K CA -0.287 56.013 56.287 0.021 0.000 1.153 258 K CB 1.084 33.597 32.500 0.021 0.000 0.863 258 K HN -0.051 nan 8.250 nan 0.000 0.502 259 G N 1.245 110.079 108.800 0.057 0.000 2.398 259 G HA2 -0.055 3.905 3.960 0.000 0.000 0.246 259 G HA3 -0.055 3.905 3.960 0.000 0.000 0.246 259 G C 0.114 175.022 174.900 0.014 0.000 1.289 259 G CA -0.246 44.877 45.100 0.039 0.000 0.869 259 G HN 0.279 nan 8.290 nan 0.000 0.543 260 E N 0.501 120.689 120.200 -0.020 0.000 2.476 260 E HA 0.073 4.423 4.350 0.000 0.000 0.199 260 E C 0.571 177.169 176.600 -0.003 0.000 1.021 260 E CA -0.187 56.205 56.400 -0.014 0.000 0.907 260 E CB 0.445 30.126 29.700 -0.033 0.000 0.974 260 E HN 0.432 nan 8.360 nan 0.000 0.489 261 c N 0.000 118.602 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.337 56.329 0.013 0.000 1.963 261 c CB 0.000 42.518 42.510 0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568