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 3il1_1_H 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 SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE 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 0.000 176.624 176.600 0.039 0.000 0.988 4 K CA 0.000 56.300 56.287 0.022 0.000 0.838 4 K CB 0.000 32.501 32.500 0.002 0.000 1.064 5 T N 2.757 117.335 114.554 0.041 0.000 2.853 5 T HA 0.116 4.466 4.350 -0.000 0.000 0.298 5 T C -0.050 174.679 174.700 0.048 0.000 0.978 5 T CA -0.243 61.897 62.100 0.066 0.000 1.152 5 T CB 0.596 69.491 68.868 0.045 0.000 0.914 5 T HN 0.264 nan 8.240 nan 0.000 0.539 6 V N 5.266 125.228 119.914 0.081 0.000 2.488 6 V HA 0.124 4.244 4.120 -0.000 0.000 0.277 6 V C 0.454 176.575 176.094 0.045 0.000 1.046 6 V CA -0.501 61.784 62.300 -0.025 0.000 0.986 6 V CB 1.244 32.917 31.823 -0.249 0.000 0.989 6 V HN 0.648 nan 8.190 nan 0.000 0.475 7 V N 6.829 126.739 119.914 -0.007 0.000 2.389 7 V HA 0.197 4.316 4.120 -0.000 0.000 0.264 7 V C 0.171 176.268 176.094 0.005 0.000 1.049 7 V CA -0.229 62.080 62.300 0.016 0.000 0.932 7 V CB 1.344 33.164 31.823 -0.004 0.000 1.011 7 V HN 0.607 nan 8.190 nan 0.000 0.475 8 V N 4.589 124.534 119.914 0.052 0.000 2.407 8 V HA 0.317 4.437 4.120 -0.000 0.000 0.278 8 V C 0.517 176.602 176.094 -0.015 0.000 1.037 8 V CA -0.153 62.161 62.300 0.023 0.000 0.900 8 V CB 1.723 33.594 31.823 0.081 0.000 0.983 8 V HN 0.897 nan 8.190 nan 0.000 0.459 9 T N 3.957 118.483 114.554 -0.047 0.000 2.837 9 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 9 T C -0.226 174.420 174.700 -0.091 0.000 0.984 9 T CA 0.072 62.132 62.100 -0.067 0.000 1.049 9 T CB 1.183 70.013 68.868 -0.065 0.000 0.947 9 T HN 0.934 nan 8.240 nan 0.000 0.472 10 T N 3.546 118.025 114.554 -0.125 0.000 2.671 10 T HA 0.690 5.040 4.350 -0.000 0.000 0.300 10 T C -1.771 172.812 174.700 -0.195 0.000 1.238 10 T CA -0.649 61.358 62.100 -0.156 0.000 1.020 10 T CB 1.156 69.928 68.868 -0.160 0.000 1.503 10 T HN 0.672 nan 8.240 nan 0.000 0.497 11 I N 1.435 121.875 120.570 -0.217 0.000 2.686 11 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 11 I C -1.123 174.895 176.117 -0.166 0.000 1.114 11 I CA -1.239 59.920 61.300 -0.235 0.000 1.038 11 I CB 1.697 39.451 38.000 -0.409 0.000 1.238 11 I HN 0.584 nan 8.210 nan 0.000 0.420 12 L N 6.205 127.357 121.223 -0.120 0.000 2.515 12 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 12 L C -0.594 176.265 176.870 -0.018 0.000 1.131 12 L CA 0.508 55.315 54.840 -0.055 0.000 0.905 12 L CB -0.242 41.808 42.059 -0.015 0.000 1.246 12 L HN 0.498 nan 8.230 nan 0.000 0.463 13 E N 2.104 122.307 120.200 0.005 0.000 2.307 13 E HA 0.282 4.632 4.350 -0.000 0.000 0.280 13 E C -1.216 175.410 176.600 0.044 0.000 0.900 13 E CA -0.338 56.110 56.400 0.079 0.000 0.790 13 E CB 1.539 31.328 29.700 0.148 0.000 1.261 13 E HN 0.339 nan 8.360 nan 0.000 0.405 14 S N 5.156 120.816 115.700 -0.065 0.000 2.565 14 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 14 S C -1.990 172.122 174.600 -0.813 0.000 1.309 14 S CA -1.020 56.961 58.200 -0.365 0.000 1.043 14 S CB 1.021 64.075 63.200 -0.242 0.000 0.939 14 S HN 0.479 nan 8.310 nan 0.000 0.504 15 P HA 0.223 nan 4.420 nan 0.000 0.249 15 P C -0.193 176.559 177.300 -0.912 0.000 1.583 15 P CA -0.040 62.376 63.100 -1.140 0.000 0.988 15 P CB -0.152 30.756 31.700 -1.320 0.000 1.530 16 Y N -0.204 119.837 120.300 -0.432 0.000 2.153 16 Y HA 0.019 4.569 4.550 -0.000 0.000 0.289 16 Y C 1.337 177.064 175.900 -0.288 0.000 1.119 16 Y CA 0.937 58.886 58.100 -0.253 0.000 1.116 16 Y CB -0.268 38.129 38.460 -0.105 0.000 1.004 16 Y HN -0.260 nan 8.280 nan 0.000 0.501 17 V N 1.265 121.132 119.914 -0.078 0.000 2.569 17 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 17 V C -0.657 175.388 176.094 -0.081 0.000 1.044 17 V CA -0.903 61.324 62.300 -0.121 0.000 0.874 17 V CB 1.704 33.439 31.823 -0.148 0.000 1.002 17 V HN 0.110 nan 8.190 nan 0.000 0.424 18 M N 4.554 124.132 119.600 -0.035 0.000 2.446 18 M HA 0.560 5.040 4.480 -0.000 0.000 0.294 18 M C -0.776 175.596 176.300 0.120 0.000 1.158 18 M CA -0.622 54.690 55.300 0.020 0.000 0.899 18 M CB 2.462 35.032 32.600 -0.050 0.000 1.687 18 M HN 0.406 nan 8.290 nan 0.000 0.455 19 M N 2.787 122.459 119.600 0.119 0.000 2.227 19 M HA 0.194 4.674 4.480 -0.000 0.000 0.349 19 M C -0.270 176.015 176.300 -0.024 0.000 1.443 19 M CA 0.425 55.754 55.300 0.048 0.000 1.110 19 M CB 0.152 32.783 32.600 0.052 0.000 1.773 19 M HN 0.566 nan 8.290 nan 0.000 0.463 20 K N 2.472 122.788 120.400 -0.139 0.000 2.436 20 K HA -0.010 4.310 4.320 -0.000 0.000 0.275 20 K C 0.075 176.644 176.600 -0.051 0.000 0.999 20 K CA -0.092 56.065 56.287 -0.216 0.000 0.980 20 K CB 0.471 32.542 32.500 -0.715 0.000 0.919 20 K HN 0.300 nan 8.250 nan 0.000 0.484 21 K N 2.766 123.178 120.400 0.021 0.000 2.473 21 K HA -0.176 4.144 4.320 -0.000 0.000 0.277 21 K C -0.599 176.116 176.600 0.192 0.000 1.052 21 K CA 1.078 57.419 56.287 0.090 0.000 1.114 21 K CB -0.660 31.884 32.500 0.073 0.000 0.869 21 K HN 0.726 nan 8.250 nan 0.000 0.481 22 N N 2.805 121.579 118.700 0.124 0.000 2.747 22 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 22 N C -0.703 174.847 175.510 0.067 0.000 1.107 22 N CA 0.613 53.712 53.050 0.083 0.000 0.707 22 N CB -1.000 37.514 38.487 0.045 0.000 1.054 22 N HN 0.657 nan 8.380 nan 0.000 0.555 23 H N -0.625 118.418 119.070 -0.046 0.000 2.652 23 H HA 0.180 4.736 4.556 -0.000 0.000 0.274 23 H C 0.956 176.229 175.328 -0.092 0.000 1.021 23 H CA 0.100 56.104 56.048 -0.074 0.000 1.187 23 H CB 0.505 30.204 29.762 -0.105 0.000 1.505 23 H HN 0.244 nan 8.280 nan 0.000 0.530 24 E N -0.379 119.834 120.200 0.021 0.000 2.396 24 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 24 E C 1.017 177.602 176.600 -0.024 0.000 1.023 24 E CA 0.865 57.260 56.400 -0.008 0.000 0.857 24 E CB 0.024 29.727 29.700 0.005 0.000 0.775 24 E HN 0.359 nan 8.360 nan 0.000 0.525 25 M N -0.680 118.896 119.600 -0.041 0.000 2.461 25 M HA 0.185 4.665 4.480 -0.000 0.000 0.255 25 M C 0.957 177.222 176.300 -0.059 0.000 1.137 25 M CA 0.080 55.353 55.300 -0.046 0.000 1.086 25 M CB -0.024 32.546 32.600 -0.050 0.000 1.356 25 M HN 0.137 nan 8.290 nan 0.000 0.487 26 L N 0.022 121.197 121.223 -0.080 0.000 2.394 26 L HA 0.641 4.981 4.340 -0.000 0.000 0.229 26 L C 0.421 177.261 176.870 -0.049 0.000 1.225 26 L CA 0.252 55.043 54.840 -0.080 0.000 0.829 26 L CB -1.272 40.728 42.059 -0.099 0.000 1.195 26 L HN 0.356 nan 8.230 nan 0.000 0.548 27 E N -0.308 119.870 120.200 -0.037 0.000 2.133 27 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 27 E C 0.923 177.513 176.600 -0.017 0.000 0.930 27 E CA 0.394 56.779 56.400 -0.024 0.000 0.770 27 E CB 0.429 30.116 29.700 -0.022 0.000 1.104 27 E HN 2.776 nan 8.360 nan 0.000 0.403 28 G N 2.343 111.141 108.800 -0.003 0.000 2.566 28 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.280 28 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.280 28 G C 1.000 175.927 174.900 0.045 0.000 1.225 28 G CA 0.459 45.572 45.100 0.021 0.000 0.966 28 G HN 0.755 nan 8.290 nan 0.000 0.560 29 N N 0.908 119.636 118.700 0.045 0.000 2.309 29 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 29 N C 1.945 177.517 175.510 0.103 0.000 1.018 29 N CA 1.235 54.360 53.050 0.125 0.000 0.876 29 N CB -0.332 38.168 38.487 0.021 0.000 0.972 29 N HN 0.615 nan 8.380 nan 0.000 0.434 30 E N 1.591 121.811 120.200 0.034 0.000 2.209 30 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 30 E C 1.497 178.087 176.600 -0.017 0.000 0.993 30 E CA 0.615 57.037 56.400 0.037 0.000 0.819 30 E CB 0.062 29.798 29.700 0.059 0.000 0.745 30 E HN 0.352 nan 8.360 nan 0.000 0.477 31 R N -0.897 119.522 120.500 -0.135 0.000 2.127 31 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 31 R C 0.384 176.386 176.300 -0.496 0.000 1.134 31 R CA 1.049 56.934 56.100 -0.358 0.000 0.975 31 R CB -0.095 29.773 30.300 -0.720 0.000 0.865 31 R HN 0.098 nan 8.270 nan 0.000 0.447 32 Y N 0.287 120.571 120.300 -0.028 0.000 2.457 32 Y HA 0.260 4.810 4.550 -0.000 0.000 0.333 32 Y C 0.185 176.050 175.900 -0.059 0.000 1.119 32 Y CA -1.246 56.825 58.100 -0.049 0.000 1.143 32 Y CB 1.190 39.634 38.460 -0.027 0.000 1.230 32 Y HN 0.029 nan 8.280 nan 0.000 0.469 33 E N 0.217 120.464 120.200 0.078 0.000 2.393 33 E HA 0.857 5.207 4.350 -0.000 0.000 0.273 33 E C -0.664 175.752 176.600 -0.307 0.000 0.918 33 E CA -1.226 55.172 56.400 -0.002 0.000 0.773 33 E CB 2.694 32.465 29.700 0.119 0.000 1.275 33 E HN 0.865 nan 8.360 nan 0.000 0.451 34 G N 0.072 108.434 108.800 -0.729 0.000 2.369 34 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.307 34 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.307 34 G C -0.636 173.521 174.900 -1.239 0.000 1.327 34 G CA -0.323 43.849 45.100 -1.547 0.000 0.963 34 G HN 0.607 nan 8.290 nan 0.000 0.590 35 Y N -0.114 119.395 120.300 -1.318 0.000 2.128 35 Y HA -0.124 4.426 4.550 -0.000 0.000 0.284 35 Y C 2.950 178.766 175.900 -0.141 0.000 1.154 35 Y CA 3.124 60.946 58.100 -0.463 0.000 1.149 35 Y CB -0.356 38.076 38.460 -0.047 0.000 0.976 35 Y HN 0.541 nan 8.280 nan 0.000 0.505 36 C N -1.173 118.199 119.300 0.120 0.000 2.464 36 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 36 C C 2.745 177.682 174.990 -0.088 0.000 1.375 36 C CA 0.723 59.769 59.018 0.046 0.000 1.761 36 C CB -1.065 26.739 27.740 0.107 0.000 1.944 36 C HN 0.491 nan 8.230 nan 0.000 0.509 37 V N 1.262 121.115 119.914 -0.102 0.000 2.358 37 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 37 V C 2.091 178.170 176.094 -0.024 0.000 1.047 37 V CA 2.173 64.451 62.300 -0.037 0.000 1.035 37 V CB -0.624 31.195 31.823 -0.006 0.000 0.658 37 V HN 0.445 nan 8.190 nan 0.000 0.452 38 D N -0.143 120.230 120.400 -0.045 0.000 2.144 38 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 38 D C 1.926 178.151 176.300 -0.126 0.000 0.978 38 D CA 0.998 54.987 54.000 -0.017 0.000 0.833 38 D CB -0.253 40.596 40.800 0.082 0.000 0.961 38 D HN 0.348 nan 8.370 nan 0.000 0.470 39 L N 0.854 121.931 121.223 -0.244 0.000 2.056 39 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 39 L C 2.074 178.801 176.870 -0.239 0.000 1.078 39 L CA 1.703 56.366 54.840 -0.296 0.000 0.749 39 L CB -0.767 41.040 42.059 -0.420 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.331 122.348 122.820 -0.234 0.000 1.902 40 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 40 A C 2.476 179.796 177.584 -0.441 0.000 1.181 40 A CA 1.866 53.698 52.037 -0.341 0.000 0.623 40 A CB -1.229 17.567 19.000 -0.341 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.443 41 A N -0.294 122.397 122.820 -0.215 0.000 1.883 41 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 41 A C 2.000 179.516 177.584 -0.113 0.000 1.186 41 A CA 1.767 53.756 52.037 -0.079 0.000 0.624 41 A CB -0.542 18.492 19.000 0.056 0.000 0.822 41 A HN 0.554 nan 8.150 nan 0.000 0.444 42 E N -0.415 119.731 120.200 -0.088 0.000 2.051 42 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 42 E C 2.085 178.680 176.600 -0.008 0.000 0.991 42 E CA 1.073 57.469 56.400 -0.005 0.000 0.799 42 E CB -0.311 29.387 29.700 -0.003 0.000 0.748 42 E HN 0.547 nan 8.360 nan 0.000 0.449 43 I N 1.183 121.672 120.570 -0.134 0.000 2.163 43 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 43 I C 2.522 178.443 176.117 -0.328 0.000 1.085 43 I CA 1.169 62.383 61.300 -0.144 0.000 1.347 43 I CB -1.384 36.544 38.000 -0.119 0.000 1.044 43 I HN -0.029 nan 8.210 nan 0.000 0.408 44 A N 0.550 122.993 122.820 -0.629 0.000 1.902 44 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 44 A C 2.457 179.677 177.584 -0.607 0.000 1.181 44 A CA 1.885 53.209 52.037 -1.188 0.000 0.623 44 A CB -0.556 17.884 19.000 -0.933 0.000 0.818 44 A HN 0.395 nan 8.150 nan 0.000 0.443 45 K N -1.029 119.182 120.400 -0.315 0.000 2.009 45 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 45 K C 2.007 178.477 176.600 -0.217 0.000 1.049 45 K CA 1.774 57.933 56.287 -0.213 0.000 0.929 45 K CB -0.372 32.026 32.500 -0.170 0.000 0.714 45 K HN 0.666 nan 8.250 nan 0.000 0.440 46 H N -0.784 118.197 119.070 -0.148 0.000 2.423 46 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 46 H C 2.091 177.381 175.328 -0.064 0.000 1.075 46 H CA 1.475 57.472 56.048 -0.085 0.000 1.342 46 H CB 0.094 29.819 29.762 -0.061 0.000 1.395 46 H HN 0.369 nan 8.280 nan 0.000 0.530 47 C N -0.468 118.834 119.300 0.004 0.000 2.634 47 C HA 0.263 4.723 4.460 -0.000 0.000 0.268 47 C C 1.586 176.617 174.990 0.068 0.000 1.322 47 C CA 0.535 59.600 59.018 0.079 0.000 1.737 47 C CB -0.314 27.576 27.740 0.250 0.000 1.976 47 C HN 0.783 nan 8.230 nan 0.000 0.547 48 G N 1.746 110.502 108.800 -0.074 0.000 2.291 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.271 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.271 48 G C -0.379 174.573 174.900 0.086 0.000 1.099 48 G CA 0.338 45.424 45.100 -0.023 0.000 0.919 48 G HN 0.746 nan 8.290 nan 0.000 0.496 49 F N -1.634 118.347 119.950 0.052 0.000 2.577 49 F HA 0.879 5.406 4.527 -0.000 0.000 0.318 49 F C -0.056 175.827 175.800 0.139 0.000 1.065 49 F CA -2.222 55.822 58.000 0.072 0.000 0.929 49 F CB 1.316 40.350 39.000 0.057 0.000 1.237 49 F HN 0.024 nan 8.300 nan 0.000 0.468 50 K N 1.512 122.142 120.400 0.384 0.000 2.098 50 K HA 0.484 4.804 4.320 -0.000 0.000 0.261 50 K C -1.596 175.286 176.600 0.470 0.000 0.987 50 K CA -0.734 55.730 56.287 0.295 0.000 0.916 50 K CB 1.533 34.107 32.500 0.124 0.000 1.039 50 K HN 0.835 nan 8.250 nan 0.000 0.455 51 Y N -1.440 118.976 120.300 0.193 0.000 2.597 51 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 51 Y C -1.345 174.618 175.900 0.105 0.000 1.097 51 Y CA -1.415 56.799 58.100 0.190 0.000 1.037 51 Y CB 1.230 39.869 38.460 0.298 0.000 1.305 51 Y HN 0.393 nan 8.280 nan 0.000 0.463 52 K N 3.544 124.030 120.400 0.143 0.000 2.413 52 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 52 K C -1.672 175.020 176.600 0.154 0.000 0.946 52 K CA -0.602 55.721 56.287 0.060 0.000 0.823 52 K CB 1.113 33.635 32.500 0.037 0.000 1.109 52 K HN 0.911 nan 8.250 nan 0.000 0.427 53 L N 4.196 125.517 121.223 0.164 0.000 2.410 53 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 53 L C 0.347 177.233 176.870 0.027 0.000 1.144 53 L CA -0.095 54.806 54.840 0.102 0.000 0.863 53 L CB 0.803 42.904 42.059 0.071 0.000 1.140 53 L HN 0.796 nan 8.230 nan 0.000 0.463 54 T N 0.923 115.459 114.554 -0.031 0.000 2.876 54 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 54 T C -0.382 174.254 174.700 -0.106 0.000 1.014 54 T CA -0.904 61.173 62.100 -0.039 0.000 0.986 54 T CB 1.872 70.737 68.868 -0.005 0.000 1.021 54 T HN 0.145 nan 8.240 nan 0.000 0.458 55 I N 3.194 123.705 120.570 -0.099 0.000 2.395 55 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 55 I C 1.020 177.094 176.117 -0.072 0.000 1.023 55 I CA -1.190 60.040 61.300 -0.116 0.000 1.350 55 I CB 1.144 39.093 38.000 -0.085 0.000 1.409 55 I HN 0.689 nan 8.210 nan 0.000 0.507 56 V N 7.460 127.321 119.914 -0.090 0.000 2.644 56 V HA 0.075 4.195 4.120 -0.000 0.000 0.305 56 V C 1.586 177.656 176.094 -0.040 0.000 1.053 56 V CA 0.846 63.107 62.300 -0.065 0.000 1.186 56 V CB 1.020 32.788 31.823 -0.091 0.000 0.895 56 V HN 1.029 nan 8.190 nan 0.000 0.490 57 G N 4.905 113.695 108.800 -0.016 0.000 2.440 57 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 57 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 57 G C 0.878 175.777 174.900 -0.001 0.000 1.154 57 G CA 0.929 46.027 45.100 -0.003 0.000 0.767 57 G HN 1.013 nan 8.290 nan 0.000 0.552 58 D N -0.762 119.640 120.400 0.002 0.000 2.339 58 D HA 0.221 4.861 4.640 -0.000 0.000 0.217 58 D C 1.676 177.976 176.300 0.001 0.000 1.050 58 D CA 0.423 54.428 54.000 0.010 0.000 0.856 58 D CB -0.635 40.181 40.800 0.026 0.000 0.922 58 D HN 0.462 nan 8.370 nan 0.000 0.518 59 G N 0.314 109.099 108.800 -0.026 0.000 2.203 59 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 59 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 59 G C 0.095 174.956 174.900 -0.064 0.000 1.012 59 G CA 0.669 45.739 45.100 -0.050 0.000 0.749 59 G HN 0.509 nan 8.290 nan 0.000 0.512 60 K N -1.858 118.512 120.400 -0.050 0.000 2.238 60 K HA 0.637 4.957 4.320 -0.000 0.000 0.239 60 K C 0.678 177.236 176.600 -0.070 0.000 0.987 60 K CA -1.077 55.211 56.287 0.002 0.000 0.857 60 K CB 1.077 33.629 32.500 0.086 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.338 120.676 120.300 0.062 0.000 2.153 61 Y HA 0.120 4.670 4.550 -0.000 0.000 0.289 61 Y C 1.065 177.023 175.900 0.097 0.000 1.119 61 Y CA 1.056 59.190 58.100 0.057 0.000 1.116 61 Y CB 0.527 39.018 38.460 0.053 0.000 1.004 61 Y HN 0.755 nan 8.280 nan 0.000 0.501 62 G N -0.658 108.326 108.800 0.306 0.000 2.177 62 G HA2 0.481 4.441 3.960 -0.000 0.000 0.202 62 G HA3 0.481 4.441 3.960 -0.000 0.000 0.202 62 G C -1.681 173.457 174.900 0.396 0.000 1.581 62 G CA -0.460 44.837 45.100 0.328 0.000 0.983 62 G HN 0.426 nan 8.290 nan 0.000 0.689 63 A N 2.300 125.313 122.820 0.321 0.000 2.566 63 A HA 0.952 5.272 4.320 -0.000 0.000 0.292 63 A C -0.220 177.252 177.584 -0.186 0.000 1.112 63 A CA -0.885 51.225 52.037 0.122 0.000 0.707 63 A CB 1.787 20.810 19.000 0.039 0.000 1.302 63 A HN 1.003 nan 8.150 nan 0.000 0.409 64 R N 1.150 121.235 120.500 -0.692 0.000 2.229 64 R HA 0.248 4.587 4.340 -0.000 0.000 0.328 64 R C -0.864 175.191 176.300 -0.408 0.000 1.009 64 R CA -0.505 55.056 56.100 -0.900 0.000 0.864 64 R CB 0.656 30.103 30.300 -1.421 0.000 1.085 64 R HN 0.819 nan 8.270 nan 0.000 0.453 65 D N 3.635 123.880 120.400 -0.258 0.000 2.487 65 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 65 D C 0.775 176.988 176.300 -0.144 0.000 1.154 65 D CA 0.381 54.293 54.000 -0.147 0.000 0.876 65 D CB 1.421 42.168 40.800 -0.089 0.000 1.161 65 D HN 0.687 nan 8.370 nan 0.000 0.478 66 A N 3.862 126.618 122.820 -0.107 0.000 1.908 66 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 66 A C 1.972 179.518 177.584 -0.064 0.000 1.181 66 A CA 2.560 54.546 52.037 -0.085 0.000 0.627 66 A CB -0.867 18.101 19.000 -0.053 0.000 0.818 66 A HN 0.747 nan 8.150 nan 0.000 0.445 67 D N -1.251 119.118 120.400 -0.051 0.000 2.107 67 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 67 D C 2.201 178.477 176.300 -0.039 0.000 0.978 67 D CA 2.299 56.277 54.000 -0.037 0.000 0.852 67 D CB -1.302 39.481 40.800 -0.028 0.000 1.008 67 D HN 0.649 nan 8.370 nan 0.000 0.458 68 T N -3.154 111.374 114.554 -0.044 0.000 3.023 68 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 68 T C 1.224 175.900 174.700 -0.041 0.000 1.093 68 T CA 1.518 63.596 62.100 -0.037 0.000 1.129 68 T CB -0.064 68.784 68.868 -0.034 0.000 0.899 68 T HN 0.336 nan 8.240 nan 0.000 0.491 69 K N 0.236 120.590 120.400 -0.078 0.000 3.341 69 K HA -0.118 4.202 4.320 -0.000 0.000 0.305 69 K C -0.190 176.351 176.600 -0.098 0.000 1.270 69 K CA 0.528 56.750 56.287 -0.108 0.000 0.897 69 K CB -2.510 29.964 32.500 -0.043 0.000 1.264 69 K HN 0.578 nan 8.250 nan 0.000 0.468 70 I N 0.606 121.140 120.570 -0.061 0.000 2.353 70 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 70 I C 0.589 176.746 176.117 0.066 0.000 0.992 70 I CA -0.702 60.644 61.300 0.077 0.000 1.268 70 I CB 0.510 38.529 38.000 0.031 0.000 1.387 70 I HN -0.035 nan 8.210 nan 0.000 0.478 71 W N 6.467 127.936 121.300 0.283 0.000 2.266 71 W HA 0.155 4.815 4.660 -0.000 0.000 0.317 71 W C 0.539 177.191 176.519 0.221 0.000 1.310 71 W CA -0.176 57.288 57.345 0.198 0.000 1.207 71 W CB 0.432 29.948 29.460 0.092 0.000 1.199 71 W HN 0.522 nan 8.180 nan 0.000 0.544 72 N N 1.986 120.899 118.700 0.355 0.000 2.604 72 N HA 0.778 5.518 4.740 -0.000 0.000 0.297 72 N C 0.621 176.270 175.510 0.232 0.000 1.266 72 N CA 0.081 53.277 53.050 0.243 0.000 0.961 72 N CB -0.004 38.568 38.487 0.141 0.000 1.166 72 N HN 0.676 nan 8.380 nan 0.000 0.601 73 G N -0.774 108.113 108.800 0.144 0.000 2.601 73 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 73 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 73 G C 0.626 175.563 174.900 0.063 0.000 1.294 73 G CA 0.471 45.626 45.100 0.092 0.000 0.912 73 G HN 0.660 nan 8.290 nan 0.000 0.574 74 M N -0.530 119.078 119.600 0.012 0.000 2.213 74 M HA -0.081 4.398 4.480 -0.000 0.000 0.263 74 M C 2.773 179.055 176.300 -0.031 0.000 1.062 74 M CA 1.863 57.147 55.300 -0.025 0.000 1.105 74 M CB -0.459 32.105 32.600 -0.060 0.000 1.385 74 M HN 0.376 nan 8.290 nan 0.000 0.417 75 V N 0.207 120.121 119.914 -0.001 0.000 2.295 75 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 75 V C 2.576 178.579 176.094 -0.152 0.000 1.049 75 V CA 2.224 64.448 62.300 -0.127 0.000 1.024 75 V CB -1.617 30.126 31.823 -0.133 0.000 0.648 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.287 108.552 108.800 0.065 0.000 2.446 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 76 G C 1.421 176.388 174.900 0.113 0.000 1.168 76 G CA 0.803 46.007 45.100 0.174 0.000 0.771 76 G HN 0.527 nan 8.290 nan 0.000 0.551 77 E N 0.427 120.669 120.200 0.071 0.000 2.130 77 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 77 E C 2.629 179.204 176.600 -0.041 0.000 0.998 77 E CA 0.752 57.173 56.400 0.035 0.000 0.806 77 E CB -0.296 29.404 29.700 -0.001 0.000 0.738 77 E HN 0.460 nan 8.360 nan 0.000 0.459 78 L N 0.333 121.482 121.223 -0.124 0.000 2.044 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 78 L C 2.641 179.364 176.870 -0.245 0.000 1.075 78 L CA 0.607 55.336 54.840 -0.185 0.000 0.747 78 L CB -0.484 41.430 42.059 -0.242 0.000 0.903 78 L HN -0.027 nan 8.230 nan 0.000 0.435 79 V N -0.874 118.809 119.914 -0.384 0.000 2.332 79 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 79 V C 1.820 177.606 176.094 -0.514 0.000 1.055 79 V CA 1.807 63.769 62.300 -0.564 0.000 1.038 79 V CB -0.647 30.639 31.823 -0.895 0.000 0.651 79 V HN 0.369 nan 8.190 nan 0.000 0.450 80 Y N 0.290 120.570 120.300 -0.034 0.000 2.461 80 Y HA 0.461 5.011 4.550 -0.000 0.000 0.277 80 Y C 1.789 177.675 175.900 -0.022 0.000 1.182 80 Y CA 0.106 58.200 58.100 -0.010 0.000 1.276 80 Y CB -0.342 38.128 38.460 0.015 0.000 1.087 80 Y HN 0.313 nan 8.280 nan 0.000 0.519 81 G N 0.063 108.879 108.800 0.026 0.000 2.136 81 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 81 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 81 G C 1.281 176.189 174.900 0.012 0.000 0.989 81 G CA 0.370 45.473 45.100 0.005 0.000 0.682 81 G HN 0.263 nan 8.290 nan 0.000 0.522 82 K N -0.363 120.053 120.400 0.025 0.000 2.305 82 K HA 0.500 4.820 4.320 -0.000 0.000 0.199 82 K C 1.208 177.803 176.600 -0.009 0.000 1.047 82 K CA 1.255 57.553 56.287 0.019 0.000 0.976 82 K CB 0.370 32.893 32.500 0.039 0.000 0.765 82 K HN 1.110 nan 8.250 nan 0.000 0.474 83 A N 0.623 123.424 122.820 -0.031 0.000 2.515 83 A HA 0.430 4.750 4.320 -0.000 0.000 0.296 83 A C -0.425 177.112 177.584 -0.078 0.000 1.094 83 A CA -0.650 51.358 52.037 -0.049 0.000 0.718 83 A CB 1.236 20.205 19.000 -0.051 0.000 1.307 83 A HN -0.080 nan 8.150 nan 0.000 0.408 84 D N -0.207 120.138 120.400 -0.090 0.000 2.301 84 D HA 0.212 4.852 4.640 -0.000 0.000 0.206 84 D C 0.050 176.260 176.300 -0.149 0.000 0.979 84 D CA 1.200 55.125 54.000 -0.126 0.000 0.874 84 D CB 0.764 41.473 40.800 -0.151 0.000 0.968 84 D HN 0.462 nan 8.370 nan 0.000 0.510 85 I N -0.348 120.144 120.570 -0.130 0.000 2.908 85 I HA 0.420 4.590 4.170 -0.000 0.000 0.300 85 I C -2.046 174.015 176.117 -0.094 0.000 1.385 85 I CA -0.806 60.419 61.300 -0.126 0.000 1.004 85 I CB 2.159 40.076 38.000 -0.138 0.000 1.309 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.711 130.478 122.820 -0.088 0.000 2.304 86 A HA 0.804 5.124 4.320 -0.000 0.000 0.314 86 A C -1.109 176.459 177.584 -0.026 0.000 1.187 86 A CA -0.412 51.587 52.037 -0.064 0.000 0.810 86 A CB 0.682 19.639 19.000 -0.070 0.000 1.183 86 A HN 0.547 nan 8.150 nan 0.000 0.487 87 I N 2.480 123.027 120.570 -0.038 0.000 2.437 87 I HA 0.627 4.797 4.170 -0.000 0.000 0.279 87 I C 0.202 176.298 176.117 -0.035 0.000 1.028 87 I CA 0.036 61.312 61.300 -0.040 0.000 1.142 87 I CB 1.309 39.253 38.000 -0.093 0.000 1.266 87 I HN 0.809 nan 8.210 nan 0.000 0.461 88 A N 7.521 130.358 122.820 0.028 0.000 2.544 88 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 88 A C -2.861 174.672 177.584 -0.085 0.000 1.055 88 A CA -0.932 51.079 52.037 -0.044 0.000 0.651 88 A CB 1.311 20.258 19.000 -0.090 0.000 1.296 88 A HN 0.356 nan 8.150 nan 0.000 0.431 89 P HA 0.302 nan 4.420 nan 0.000 0.237 89 P C -0.886 175.891 177.300 -0.871 0.000 1.788 89 P CA 0.271 62.560 63.100 -1.353 0.000 1.061 89 P CB -0.346 30.264 31.700 -1.816 0.000 1.967 90 L N 2.507 123.557 121.223 -0.288 0.000 2.280 90 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 90 L C -0.025 176.945 176.870 0.167 0.000 1.023 90 L CA -0.066 54.828 54.840 0.090 0.000 0.819 90 L CB 1.219 43.427 42.059 0.248 0.000 1.212 90 L HN -0.049 nan 8.230 nan 0.000 0.420 91 T N 6.226 120.848 114.554 0.115 0.000 2.870 91 T HA 0.349 4.699 4.350 -0.000 0.000 0.300 91 T C 0.524 175.057 174.700 -0.278 0.000 0.989 91 T CA 0.029 62.133 62.100 0.008 0.000 1.139 91 T CB 0.058 68.908 68.868 -0.031 0.000 0.920 91 T HN 0.423 nan 8.240 nan 0.000 0.537 92 I N 4.449 124.678 120.570 -0.570 0.000 2.505 92 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 92 I C 1.153 176.982 176.117 -0.480 0.000 1.104 92 I CA 0.065 60.752 61.300 -1.022 0.000 1.387 92 I CB -0.062 37.452 38.000 -0.810 0.000 1.404 92 I HN 0.703 nan 8.210 nan 0.000 0.528 93 T N 2.901 117.258 114.554 -0.328 0.000 2.906 93 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 93 T C 0.502 175.196 174.700 -0.010 0.000 1.075 93 T CA -0.921 61.118 62.100 -0.101 0.000 1.005 93 T CB 1.843 70.709 68.868 -0.003 0.000 1.136 93 T HN 0.369 nan 8.240 nan 0.000 0.498 94 L N 2.874 124.101 121.223 0.006 0.000 1.989 94 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 94 L C 2.689 179.612 176.870 0.088 0.000 1.071 94 L CA 2.722 57.584 54.840 0.037 0.000 0.749 94 L CB -1.102 40.969 42.059 0.019 0.000 0.890 94 L HN 0.807 nan 8.230 nan 0.000 0.431 95 V N -2.219 117.765 119.914 0.117 0.000 2.407 95 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 95 V C 2.594 178.842 176.094 0.257 0.000 1.055 95 V CA 1.980 64.400 62.300 0.201 0.000 1.049 95 V CB -1.044 30.917 31.823 0.231 0.000 0.662 95 V HN 0.497 nan 8.190 nan 0.000 0.455 96 R N 0.426 121.058 120.500 0.220 0.000 2.073 96 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 96 R C 2.430 178.798 176.300 0.113 0.000 1.120 96 R CA 1.607 57.781 56.100 0.124 0.000 0.967 96 R CB -0.404 30.078 30.300 0.303 0.000 0.862 96 R HN 0.622 nan 8.270 nan 0.000 0.436 97 E N 1.181 121.522 120.200 0.234 0.000 2.333 97 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 97 E C 1.111 177.747 176.600 0.061 0.000 1.007 97 E CA 1.162 57.680 56.400 0.197 0.000 0.845 97 E CB 0.122 29.934 29.700 0.185 0.000 0.766 97 E HN 0.345 nan 8.360 nan 0.000 0.507 98 E N -0.900 119.330 120.200 0.050 0.000 2.285 98 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 98 E C 1.652 178.237 176.600 -0.025 0.000 0.997 98 E CA 1.140 57.558 56.400 0.031 0.000 0.845 98 E CB 0.430 30.175 29.700 0.075 0.000 0.782 98 E HN 0.378 nan 8.360 nan 0.000 0.491 99 V N -1.773 118.072 119.914 -0.115 0.000 3.562 99 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 99 V C 0.639 176.546 176.094 -0.312 0.000 1.418 99 V CA -0.385 61.778 62.300 -0.228 0.000 1.033 99 V CB -0.207 31.383 31.823 -0.388 0.000 0.820 99 V HN 0.117 nan 8.190 nan 0.000 0.441 100 I N -2.674 117.705 120.570 -0.318 0.000 3.174 100 I HA 0.762 4.932 4.170 -0.000 0.000 0.313 100 I C -1.573 174.356 176.117 -0.313 0.000 1.155 100 I CA -0.819 60.261 61.300 -0.366 0.000 0.977 100 I CB 2.207 39.892 38.000 -0.525 0.000 1.248 100 I HN -0.200 nan 8.210 nan 0.000 0.453 101 D N 1.915 122.119 120.400 -0.327 0.000 2.163 101 D HA 0.551 5.191 4.640 -0.000 0.000 0.248 101 D C -1.281 174.812 176.300 -0.345 0.000 1.035 101 D CA 0.244 54.114 54.000 -0.217 0.000 0.872 101 D CB 1.868 42.591 40.800 -0.128 0.000 1.183 101 D HN 0.291 nan 8.370 nan 0.000 0.445 102 F N 0.470 120.404 119.950 -0.027 0.000 2.508 102 F HA 0.255 4.782 4.527 -0.000 0.000 0.325 102 F C 1.149 176.959 175.800 0.017 0.000 1.090 102 F CA -0.842 57.158 58.000 0.000 0.000 0.945 102 F CB 1.479 40.479 39.000 -0.000 0.000 1.156 102 F HN 0.136 nan 8.300 nan 0.000 0.463 103 S N 2.230 118.081 115.700 0.252 0.000 2.608 103 S HA 0.311 4.781 4.470 -0.000 0.000 0.261 103 S C -0.013 174.687 174.600 0.168 0.000 1.314 103 S CA -1.056 57.251 58.200 0.178 0.000 0.992 103 S CB 0.499 63.807 63.200 0.180 0.000 0.935 103 S HN 0.407 nan 8.310 nan 0.000 0.564 104 K N 1.941 122.408 120.400 0.112 0.000 2.518 104 K HA 0.145 4.465 4.320 -0.000 0.000 0.276 104 K C -2.229 174.428 176.600 0.094 0.000 0.974 104 K CA -1.225 55.106 56.287 0.074 0.000 0.986 104 K CB -0.526 32.007 32.500 0.055 0.000 0.901 104 K HN 0.561 nan 8.250 nan 0.000 0.497 105 P HA 0.013 nan 4.420 nan 0.000 0.271 105 P C 0.085 177.405 177.300 0.032 0.000 1.216 105 P CA 0.003 63.068 63.100 -0.059 0.000 0.776 105 P CB 0.190 31.790 31.700 -0.166 0.000 0.881 106 F N 0.384 120.386 119.950 0.087 0.000 2.721 106 F HA 0.526 5.053 4.527 -0.000 0.000 0.301 106 F C 0.505 176.374 175.800 0.115 0.000 1.096 106 F CA -0.453 57.619 58.000 0.120 0.000 1.308 106 F CB 0.277 39.391 39.000 0.191 0.000 1.086 106 F HN 0.107 nan 8.300 nan 0.000 0.587 107 M N 1.482 120.888 119.600 -0.324 0.000 2.414 107 M HA 0.411 4.891 4.480 -0.000 0.000 0.287 107 M C -1.292 174.743 176.300 -0.442 0.000 1.181 107 M CA -0.600 54.537 55.300 -0.272 0.000 0.933 107 M CB 2.057 34.534 32.600 -0.205 0.000 1.732 107 M HN 0.102 nan 8.290 nan 0.000 0.486 108 S N 5.274 120.770 115.700 -0.341 0.000 2.617 108 S HA 0.916 5.386 4.470 -0.000 0.000 0.283 108 S C -0.755 173.596 174.600 -0.415 0.000 1.189 108 S CA -0.677 57.309 58.200 -0.356 0.000 1.036 108 S CB 1.683 64.746 63.200 -0.228 0.000 1.014 108 S HN 0.817 nan 8.310 nan 0.000 0.522 109 L N -1.629 119.338 121.223 -0.427 0.000 2.892 109 L HA 1.006 5.345 4.340 -0.000 0.000 0.269 109 L C -0.505 176.181 176.870 -0.306 0.000 1.058 109 L CA -0.545 54.074 54.840 -0.369 0.000 0.923 109 L CB 0.921 42.692 42.059 -0.480 0.000 1.518 109 L HN 1.034 nan 8.230 nan 0.000 0.402 110 G N 0.164 108.813 108.800 -0.251 0.000 2.690 110 G HA2 0.628 4.588 3.960 -0.000 0.000 0.293 110 G HA3 0.628 4.588 3.960 -0.000 0.000 0.293 110 G C -1.092 173.652 174.900 -0.260 0.000 1.399 110 G CA -0.840 44.101 45.100 -0.265 0.000 0.890 110 G HN 0.670 nan 8.290 nan 0.000 0.485 111 I N 1.601 121.953 120.570 -0.364 0.000 2.710 111 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 111 I C 0.954 176.933 176.117 -0.231 0.000 1.181 111 I CA 0.682 61.777 61.300 -0.341 0.000 1.430 111 I CB 0.914 38.567 38.000 -0.578 0.000 1.367 111 I HN 0.605 nan 8.210 nan 0.000 0.577 112 S N 6.057 121.671 115.700 -0.144 0.000 2.685 112 S HA 0.710 5.180 4.470 -0.000 0.000 0.282 112 S C -0.802 173.761 174.600 -0.062 0.000 1.159 112 S CA -0.997 57.152 58.200 -0.084 0.000 0.833 112 S CB 1.602 64.773 63.200 -0.049 0.000 1.151 112 S HN 0.385 nan 8.310 nan 0.000 0.485 113 I N 1.532 122.082 120.570 -0.034 0.000 2.378 113 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 113 I C -0.334 175.786 176.117 0.005 0.000 0.992 113 I CA -0.468 60.814 61.300 -0.030 0.000 1.154 113 I CB 1.693 39.670 38.000 -0.037 0.000 1.315 113 I HN 0.649 nan 8.210 nan 0.000 0.448 114 M N 8.616 128.235 119.600 0.032 0.000 2.205 114 M HA 0.619 5.098 4.480 -0.000 0.000 0.344 114 M C -1.069 175.277 176.300 0.076 0.000 1.085 114 M CA -0.486 54.865 55.300 0.085 0.000 1.001 114 M CB 1.123 33.827 32.600 0.172 0.000 1.626 114 M HN 0.601 nan 8.290 nan 0.000 0.442 115 I N 0.991 121.598 120.570 0.063 0.000 2.957 115 I HA 0.645 4.815 4.170 -0.000 0.000 0.310 115 I C -0.939 175.217 176.117 0.066 0.000 1.063 115 I CA -1.261 60.072 61.300 0.054 0.000 1.033 115 I CB 1.724 39.741 38.000 0.028 0.000 1.230 115 I HN 0.571 nan 8.210 nan 0.000 0.447 116 K N 2.794 123.233 120.400 0.066 0.000 2.350 116 K HA 0.220 4.540 4.320 -0.000 0.000 0.279 116 K C -0.444 176.182 176.600 0.043 0.000 1.027 116 K CA -0.027 56.295 56.287 0.059 0.000 0.969 116 K CB 0.605 33.142 32.500 0.062 0.000 0.954 116 K HN 0.542 nan 8.250 nan 0.000 0.474 117 K N 2.284 122.707 120.400 0.038 0.000 2.524 117 K HA 0.006 4.326 4.320 -0.000 0.000 0.279 117 K C 0.849 177.465 176.600 0.026 0.000 0.993 117 K CA 1.288 57.593 56.287 0.030 0.000 1.030 117 K CB 0.136 32.652 32.500 0.027 0.000 0.891 117 K HN 0.920 nan 8.250 nan 0.000 0.488 118 G N 2.046 110.859 108.800 0.021 0.000 2.217 118 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 118 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 118 G C 0.246 175.157 174.900 0.017 0.000 0.990 118 G CA 0.139 45.250 45.100 0.018 0.000 0.627 118 G HN 0.595 nan 8.290 nan 0.000 0.522 119 T N 3.391 117.957 114.554 0.021 0.000 2.867 119 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 119 T C -1.841 172.864 174.700 0.009 0.000 0.989 119 T CA 0.309 62.420 62.100 0.018 0.000 1.159 119 T CB 1.267 70.148 68.868 0.022 0.000 0.928 119 T HN 0.133 nan 8.240 nan 0.000 0.538 120 P HA 0.314 nan 4.420 nan 0.000 0.226 120 P C -0.793 176.502 177.300 -0.008 0.000 1.783 120 P CA -0.013 63.087 63.100 -0.000 0.000 0.980 120 P CB -0.229 31.471 31.700 0.001 0.000 1.967 121 I N 1.069 121.632 120.570 -0.012 0.000 2.569 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 121 I C 0.825 176.931 176.117 -0.019 0.000 1.088 121 I CA -0.481 60.804 61.300 -0.025 0.000 1.047 121 I CB 2.584 40.560 38.000 -0.041 0.000 1.237 121 I HN 0.061 nan 8.210 nan 0.000 0.421 122 E N 2.561 122.748 120.200 -0.021 0.000 2.541 122 E HA 0.138 4.488 4.350 -0.000 0.000 0.219 122 E C -0.043 176.550 176.600 -0.011 0.000 0.922 122 E CA 0.053 56.445 56.400 -0.012 0.000 1.095 122 E CB 1.145 30.840 29.700 -0.008 0.000 1.112 122 E HN 0.705 nan 8.360 nan 0.000 0.516 123 S N -1.407 114.281 115.700 -0.020 0.000 2.636 123 S HA 0.569 5.039 4.470 -0.000 0.000 0.268 123 S C 0.632 175.223 174.600 -0.015 0.000 1.159 123 S CA -0.349 57.849 58.200 -0.004 0.000 0.815 123 S CB 1.071 64.276 63.200 0.008 0.000 1.130 123 S HN -0.036 nan 8.310 nan 0.000 0.471 124 A N 0.799 123.645 122.820 0.044 0.000 1.933 124 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 124 A C 1.811 179.412 177.584 0.028 0.000 1.175 124 A CA 2.104 54.187 52.037 0.077 0.000 0.628 124 A CB -1.350 17.851 19.000 0.335 0.000 0.814 124 A HN 0.894 nan 8.150 nan 0.000 0.444 125 E N 0.438 120.657 120.200 0.031 0.000 2.070 125 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 125 E C 1.642 178.224 176.600 -0.029 0.000 1.004 125 E CA 1.578 57.977 56.400 -0.002 0.000 0.805 125 E CB -0.243 29.452 29.700 -0.009 0.000 0.744 125 E HN 0.566 nan 8.360 nan 0.000 0.451 126 D N 0.127 120.504 120.400 -0.039 0.000 2.092 126 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 126 D C 2.024 178.271 176.300 -0.090 0.000 0.994 126 D CA 0.872 54.841 54.000 -0.052 0.000 0.828 126 D CB -0.366 40.406 40.800 -0.047 0.000 0.963 126 D HN 0.133 nan 8.370 nan 0.000 0.450 127 L N 0.905 122.029 121.223 -0.165 0.000 2.013 127 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 127 L C 2.523 179.262 176.870 -0.218 0.000 1.073 127 L CA 1.744 56.392 54.840 -0.320 0.000 0.753 127 L CB -0.719 40.904 42.059 -0.726 0.000 0.890 127 L HN 0.122 nan 8.230 nan 0.000 0.432 128 S N -0.883 114.734 115.700 -0.139 0.000 2.474 128 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 128 S C 1.581 176.183 174.600 0.003 0.000 0.997 128 S CA 0.764 58.961 58.200 -0.005 0.000 0.949 128 S CB -0.218 63.012 63.200 0.050 0.000 0.766 128 S HN 0.403 nan 8.310 nan 0.000 0.517 129 K N 0.909 121.296 120.400 -0.021 0.000 2.437 129 K HA 0.194 4.513 4.320 -0.000 0.000 0.205 129 K C 0.009 176.597 176.600 -0.019 0.000 1.026 129 K CA -0.118 56.161 56.287 -0.013 0.000 1.153 129 K CB 0.335 32.827 32.500 -0.014 0.000 0.863 129 K HN 0.692 nan 8.250 nan 0.000 0.502 130 Q N -1.882 117.900 119.800 -0.030 0.000 2.565 130 Q HA 0.264 4.604 4.340 -0.000 0.000 0.294 130 Q C 0.193 176.157 176.000 -0.059 0.000 1.005 130 Q CA -0.869 54.914 55.803 -0.033 0.000 0.771 130 Q CB 1.105 29.826 28.738 -0.027 0.000 1.486 130 Q HN -0.026 nan 8.270 nan 0.000 0.422 131 T N -4.170 110.351 114.554 -0.054 0.000 3.009 131 T HA 0.163 4.513 4.350 -0.000 0.000 0.267 131 T C 1.006 175.680 174.700 -0.043 0.000 0.942 131 T CA 0.510 62.560 62.100 -0.083 0.000 0.883 131 T CB 0.115 68.957 68.868 -0.044 0.000 1.192 131 T HN 0.528 nan 8.240 nan 0.000 0.524 132 E N 1.942 122.132 120.200 -0.016 0.000 2.106 132 E HA 0.117 4.467 4.350 -0.000 0.000 0.192 132 E C 0.212 176.825 176.600 0.022 0.000 0.984 132 E CA 0.702 57.105 56.400 0.006 0.000 0.806 132 E CB -0.356 29.348 29.700 0.008 0.000 0.750 132 E HN 0.703 nan 8.360 nan 0.000 0.458 133 I N 1.407 121.990 120.570 0.022 0.000 2.312 133 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 133 I C 0.081 176.247 176.117 0.081 0.000 1.008 133 I CA -0.789 60.545 61.300 0.057 0.000 1.226 133 I CB 1.449 39.477 38.000 0.047 0.000 1.371 133 I HN 0.065 nan 8.210 nan 0.000 0.468 134 A N 6.899 129.785 122.820 0.109 0.000 2.313 134 A HA 0.711 5.031 4.320 -0.000 0.000 0.261 134 A C -0.912 176.717 177.584 0.074 0.000 1.090 134 A CA 0.021 52.124 52.037 0.109 0.000 0.807 134 A CB 0.434 19.579 19.000 0.242 0.000 1.055 134 A HN 0.719 nan 8.150 nan 0.000 0.492 135 Y N -2.573 117.720 120.300 -0.012 0.000 2.592 135 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 135 Y C -0.070 175.758 175.900 -0.120 0.000 1.136 135 Y CA -0.536 57.390 58.100 -0.291 0.000 1.042 135 Y CB 0.665 38.987 38.460 -0.230 0.000 1.325 135 Y HN 1.201 nan 8.280 nan 0.000 0.457 136 G N 0.012 108.796 108.800 -0.026 0.000 2.619 136 G HA2 0.646 4.606 3.960 -0.000 0.000 0.305 136 G HA3 0.646 4.606 3.960 -0.000 0.000 0.305 136 G C -1.292 173.738 174.900 0.217 0.000 1.330 136 G CA -0.356 44.736 45.100 -0.012 0.000 0.789 136 G HN 1.275 nan 8.290 nan 0.000 0.487 137 T N -2.685 112.082 114.554 0.355 0.000 0.000 137 T HA 0.673 5.023 4.350 -0.000 0.000 0.000 137 T C -0.811 174.266 174.700 0.628 0.000 0.000 137 T CA -0.638 61.719 62.100 0.428 0.000 0.000 137 T CB 1.486 70.591 68.868 0.396 0.000 0.000 137 T HN 1.091 nan 8.240 nan 0.000 0.000 138 L N 1.526 123.035 121.223 0.478 0.000 2.426 138 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 138 L C -0.244 176.827 176.870 0.334 0.000 1.169 138 L CA 0.167 55.260 54.840 0.422 0.000 0.836 138 L CB 0.013 42.264 42.059 0.320 0.000 1.112 138 L HN 0.632 nan 8.230 nan 0.000 0.465 139 D N 2.275 122.839 120.400 0.273 0.000 2.341 139 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 139 D C 0.392 176.779 176.300 0.146 0.000 1.106 139 D CA 0.550 54.641 54.000 0.152 0.000 0.905 139 D CB 1.198 42.071 40.800 0.123 0.000 1.202 139 D HN 0.699 nan 8.370 nan 0.000 0.426 140 S N -0.227 115.530 115.700 0.094 0.000 3.635 140 S HA -0.091 4.379 4.470 -0.000 0.000 0.328 140 S C 0.371 175.071 174.600 0.167 0.000 1.135 140 S CA 0.689 58.959 58.200 0.117 0.000 0.942 140 S CB -1.266 62.012 63.200 0.130 0.000 0.930 140 S HN 0.763 nan 8.310 nan 0.000 0.512 141 G N 0.442 109.320 108.800 0.130 0.000 2.818 141 G HA2 0.644 4.604 3.960 -0.000 0.000 0.286 141 G HA3 0.644 4.604 3.960 -0.000 0.000 0.286 141 G C 0.590 175.524 174.900 0.058 0.000 1.364 141 G CA 0.092 45.245 45.100 0.087 0.000 0.938 141 G HN 0.652 nan 8.290 nan 0.000 0.490 142 S N -1.217 114.486 115.700 0.006 0.000 2.428 142 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 142 S C 1.996 176.613 174.600 0.029 0.000 1.014 142 S CA 1.961 60.169 58.200 0.013 0.000 0.957 142 S CB -0.370 62.813 63.200 -0.028 0.000 0.784 142 S HN 0.451 nan 8.310 nan 0.000 0.499 143 T N 2.239 116.810 114.554 0.028 0.000 2.777 143 T HA -0.013 4.336 4.350 -0.000 0.000 0.266 143 T C 1.734 176.606 174.700 0.287 0.000 1.040 143 T CA 1.519 63.674 62.100 0.093 0.000 1.141 143 T CB -0.281 68.633 68.868 0.077 0.000 0.868 143 T HN 0.528 nan 8.240 nan 0.000 0.444 144 K N 0.826 121.378 120.400 0.254 0.000 2.032 144 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 144 K C 2.359 179.003 176.600 0.073 0.000 1.048 144 K CA 1.699 58.157 56.287 0.285 0.000 0.927 144 K CB -0.079 32.531 32.500 0.183 0.000 0.712 144 K HN 0.188 nan 8.250 nan 0.000 0.441 145 E N 0.168 120.372 120.200 0.007 0.000 2.110 145 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 145 E C 1.682 178.203 176.600 -0.132 0.000 0.988 145 E CA 1.336 57.675 56.400 -0.102 0.000 0.804 145 E CB -0.396 29.282 29.700 -0.037 0.000 0.745 145 E HN 0.382 nan 8.360 nan 0.000 0.458 146 F N -0.213 119.621 119.950 -0.193 0.000 2.091 146 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 146 F C 1.629 177.201 175.800 -0.381 0.000 1.103 146 F CA 1.735 59.548 58.000 -0.312 0.000 1.228 146 F CB -0.388 38.354 39.000 -0.429 0.000 0.984 146 F HN 0.070 nan 8.300 nan 0.000 0.477 147 F N 0.321 120.205 119.950 -0.109 0.000 2.206 147 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 147 F C 2.663 178.074 175.800 -0.648 0.000 1.090 147 F CA 1.466 59.364 58.000 -0.171 0.000 1.323 147 F CB -0.804 38.363 39.000 0.277 0.000 1.028 147 F HN -0.136 nan 8.300 nan 0.000 0.492 148 R N 0.262 120.176 120.500 -0.978 0.000 2.120 148 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 148 R C 1.757 177.635 176.300 -0.705 0.000 1.123 148 R CA 1.150 56.338 56.100 -1.520 0.000 0.975 148 R CB 0.067 29.695 30.300 -1.119 0.000 0.866 148 R HN 0.063 nan 8.270 nan 0.000 0.446 149 R N -0.351 119.862 120.500 -0.479 0.000 2.282 149 R HA 0.149 4.488 4.340 -0.000 0.000 0.195 149 R C 0.642 176.769 176.300 -0.288 0.000 0.909 149 R CA 0.071 55.984 56.100 -0.313 0.000 1.039 149 R CB 0.038 30.185 30.300 -0.254 0.000 1.015 149 R HN -0.009 nan 8.270 nan 0.000 0.513 150 S N 1.468 116.938 115.700 -0.384 0.000 2.562 150 S HA 0.059 4.529 4.470 -0.000 0.000 0.281 150 S C 0.875 175.401 174.600 -0.123 0.000 1.333 150 S CA 0.011 58.013 58.200 -0.329 0.000 1.052 150 S CB 0.564 63.515 63.200 -0.414 0.000 0.884 150 S HN -0.001 nan 8.310 nan 0.000 0.506 151 K N 3.201 123.547 120.400 -0.090 0.000 2.358 151 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 151 K C -0.329 176.249 176.600 -0.038 0.000 1.030 151 K CA -0.097 56.165 56.287 -0.041 0.000 1.097 151 K CB -0.092 32.383 32.500 -0.042 0.000 0.862 151 K HN 0.486 nan 8.250 nan 0.000 0.534 152 I N 1.272 121.813 120.570 -0.049 0.000 2.496 152 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 152 I C 1.661 177.694 176.117 -0.139 0.000 1.080 152 I CA 0.004 61.228 61.300 -0.126 0.000 1.404 152 I CB 1.188 39.051 38.000 -0.229 0.000 1.403 152 I HN 0.066 nan 8.210 nan 0.000 0.539 153 A N 5.882 128.620 122.820 -0.136 0.000 1.873 153 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 153 A C 2.189 179.734 177.584 -0.065 0.000 1.193 153 A CA 2.273 54.266 52.037 -0.075 0.000 0.629 153 A CB -0.922 18.037 19.000 -0.068 0.000 0.826 153 A HN 0.595 nan 8.150 nan 0.000 0.447 154 V N -0.954 118.841 119.914 -0.199 0.000 2.343 154 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 154 V C 2.363 178.540 176.094 0.140 0.000 1.051 154 V CA 2.104 64.335 62.300 -0.115 0.000 1.036 154 V CB -1.011 30.667 31.823 -0.242 0.000 0.654 154 V HN 0.558 nan 8.190 nan 0.000 0.451 155 F N 0.502 120.574 119.950 0.203 0.000 2.206 155 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 155 F C 2.214 178.240 175.800 0.377 0.000 1.090 155 F CA 1.049 59.261 58.000 0.353 0.000 1.323 155 F CB -1.121 37.962 39.000 0.138 0.000 1.028 155 F HN 0.268 nan 8.300 nan 0.000 0.492 156 D N 0.460 121.078 120.400 0.365 0.000 2.144 156 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 156 D C 2.215 178.723 176.300 0.347 0.000 0.984 156 D CA 1.239 55.435 54.000 0.326 0.000 0.834 156 D CB -0.077 40.831 40.800 0.180 0.000 0.955 156 D HN 0.173 nan 8.370 nan 0.000 0.465 157 K N -0.548 120.014 120.400 0.271 0.000 2.057 157 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 157 K C 2.183 178.973 176.600 0.318 0.000 1.049 157 K CA 1.078 57.506 56.287 0.235 0.000 0.931 157 K CB -0.084 32.513 32.500 0.162 0.000 0.714 157 K HN 0.188 nan 8.250 nan 0.000 0.440 158 M N -0.384 119.465 119.600 0.415 0.000 2.159 158 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 158 M C 2.047 178.632 176.300 0.475 0.000 1.063 158 M CA 1.523 57.123 55.300 0.501 0.000 1.110 158 M CB -0.392 32.502 32.600 0.491 0.000 1.374 158 M HN 0.423 nan 8.290 nan 0.000 0.411 159 W N 0.912 122.401 121.300 0.315 0.000 2.381 159 W HA -0.164 4.496 4.660 -0.000 0.000 0.301 159 W C 1.638 178.263 176.519 0.175 0.000 1.205 159 W CA 1.608 59.103 57.345 0.250 0.000 1.285 159 W CB -0.273 29.357 29.460 0.283 0.000 1.133 159 W HN 0.145 nan 8.180 nan 0.000 0.521 160 T N 0.453 115.087 114.554 0.134 0.000 2.759 160 T HA -0.307 4.043 4.350 -0.000 0.000 0.269 160 T C 1.311 175.952 174.700 -0.098 0.000 1.042 160 T CA 2.041 64.123 62.100 -0.030 0.000 1.140 160 T CB -0.795 68.131 68.868 0.097 0.000 0.864 160 T HN 0.402 nan 8.240 nan 0.000 0.455 161 Y N 1.431 121.670 120.300 -0.102 0.000 2.153 161 Y HA -0.013 4.537 4.550 -0.000 0.000 0.289 161 Y C 2.293 178.015 175.900 -0.297 0.000 1.127 161 Y CA 1.212 59.212 58.100 -0.167 0.000 1.131 161 Y CB -0.454 37.929 38.460 -0.128 0.000 0.995 161 Y HN 0.068 nan 8.280 nan 0.000 0.505 162 M N 0.976 120.190 119.600 -0.644 0.000 2.149 162 M HA -0.217 4.262 4.480 -0.000 0.000 0.261 162 M C 2.332 178.229 176.300 -0.671 0.000 1.064 162 M CA 2.284 57.089 55.300 -0.825 0.000 1.102 162 M CB -0.455 31.925 32.600 -0.368 0.000 1.369 162 M HN 0.399 nan 8.290 nan 0.000 0.408 163 R N -0.721 119.314 120.500 -0.776 0.000 2.152 163 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 163 R C 1.153 177.235 176.300 -0.364 0.000 1.117 163 R CA 1.664 57.338 56.100 -0.709 0.000 0.981 163 R CB -0.404 29.233 30.300 -1.104 0.000 0.870 163 R HN 0.140 nan 8.270 nan 0.000 0.451 164 S N -0.232 115.232 115.700 -0.392 0.000 2.603 164 S HA 0.363 4.833 4.470 -0.000 0.000 0.232 164 S C 0.215 174.642 174.600 -0.287 0.000 1.016 164 S CA -0.160 57.881 58.200 -0.265 0.000 0.976 164 S CB 1.145 64.223 63.200 -0.203 0.000 0.921 164 S HN 0.515 nan 8.310 nan 0.000 0.516 165 A N 2.175 124.717 122.820 -0.462 0.000 2.445 165 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 165 A C 0.124 177.559 177.584 -0.249 0.000 1.075 165 A CA 0.160 51.923 52.037 -0.456 0.000 0.777 165 A CB 0.315 18.814 19.000 -0.835 0.000 1.013 165 A HN 0.201 nan 8.150 nan 0.000 0.493 166 E N 1.881 121.987 120.200 -0.158 0.000 2.272 166 E HA 0.460 4.810 4.350 -0.000 0.000 0.269 166 E C -2.311 174.249 176.600 -0.067 0.000 0.877 166 E CA -1.384 54.959 56.400 -0.096 0.000 0.755 166 E CB 1.121 30.780 29.700 -0.067 0.000 1.192 166 E HN 0.712 nan 8.360 nan 0.000 0.422 167 P HA 0.068 nan 4.420 nan 0.000 0.273 167 P C 0.075 177.323 177.300 -0.087 0.000 1.250 167 P CA -0.440 62.623 63.100 -0.062 0.000 0.793 167 P CB 0.526 32.194 31.700 -0.054 0.000 1.011 168 S N -0.382 115.284 115.700 -0.058 0.000 2.563 168 S HA 0.008 4.477 4.470 -0.000 0.000 0.294 168 S C 1.195 175.722 174.600 -0.122 0.000 1.279 168 S CA -0.277 57.895 58.200 -0.046 0.000 1.069 168 S CB -0.194 63.055 63.200 0.082 0.000 0.828 168 S HN 0.336 nan 8.310 nan 0.000 0.497 169 V N 3.485 123.208 119.914 -0.318 0.000 3.623 169 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 169 V C 0.247 176.185 176.094 -0.259 0.000 1.248 169 V CA 0.010 62.134 62.300 -0.294 0.000 1.156 169 V CB -1.340 30.228 31.823 -0.426 0.000 0.870 169 V HN 0.629 nan 8.190 nan 0.000 0.453 170 F N 1.436 121.445 119.950 0.099 0.000 2.377 170 F HA 0.706 5.233 4.527 -0.000 0.000 0.328 170 F C 0.309 176.176 175.800 0.111 0.000 1.094 170 F CA -0.713 57.378 58.000 0.152 0.000 1.093 170 F CB 1.465 40.543 39.000 0.129 0.000 1.214 170 F HN 0.022 nan 8.300 nan 0.000 0.518 171 V N 0.225 120.341 119.914 0.337 0.000 3.074 171 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 171 V C 0.413 176.624 176.094 0.195 0.000 1.117 171 V CA -1.099 61.307 62.300 0.177 0.000 1.014 171 V CB 1.938 33.799 31.823 0.064 0.000 1.057 171 V HN 0.867 nan 8.190 nan 0.000 0.438 172 R N 0.888 121.464 120.500 0.127 0.000 2.223 172 R HA 0.242 4.582 4.340 -0.000 0.000 0.198 172 R C 0.567 176.951 176.300 0.141 0.000 0.984 172 R CA 1.055 57.230 56.100 0.126 0.000 1.018 172 R CB 0.134 30.484 30.300 0.083 0.000 0.945 172 R HN 0.991 nan 8.270 nan 0.000 0.479 173 T N -3.890 110.741 114.554 0.129 0.000 2.883 173 T HA 0.269 4.619 4.350 -0.000 0.000 0.301 173 T C 0.555 175.349 174.700 0.157 0.000 1.158 173 T CA -0.610 61.579 62.100 0.148 0.000 1.007 173 T CB 1.923 70.850 68.868 0.097 0.000 1.186 173 T HN -0.057 nan 8.240 nan 0.000 0.499 174 T N 1.448 116.134 114.554 0.220 0.000 2.684 174 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 174 T C 2.402 177.170 174.700 0.113 0.000 1.036 174 T CA 1.930 64.184 62.100 0.257 0.000 1.148 174 T CB -0.889 68.158 68.868 0.298 0.000 0.863 174 T HN 0.881 nan 8.240 nan 0.000 0.436 175 A N 1.258 124.135 122.820 0.095 0.000 1.940 175 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 175 A C 2.211 179.788 177.584 -0.013 0.000 1.176 175 A CA 2.094 54.162 52.037 0.052 0.000 0.631 175 A CB -0.664 18.370 19.000 0.056 0.000 0.814 175 A HN 0.658 nan 8.150 nan 0.000 0.446 176 E N -0.607 119.575 120.200 -0.030 0.000 2.106 176 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 176 E C 2.054 178.539 176.600 -0.192 0.000 0.984 176 E CA 0.980 57.334 56.400 -0.078 0.000 0.806 176 E CB -0.417 29.258 29.700 -0.041 0.000 0.750 176 E HN 0.517 nan 8.360 nan 0.000 0.458 177 G N 0.547 109.134 108.800 -0.355 0.000 2.421 177 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 177 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 177 G C 1.646 176.266 174.900 -0.467 0.000 1.171 177 G CA 0.925 45.528 45.100 -0.829 0.000 0.775 177 G HN 0.226 nan 8.290 nan 0.000 0.543 178 V N 1.605 121.377 119.914 -0.236 0.000 2.295 178 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 178 V C 3.334 179.426 176.094 -0.003 0.000 1.049 178 V CA 2.006 64.299 62.300 -0.012 0.000 1.024 178 V CB -0.883 30.980 31.823 0.066 0.000 0.648 178 V HN 0.468 nan 8.190 nan 0.000 0.447 179 A N -0.168 122.631 122.820 -0.036 0.000 1.933 179 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 179 A C 2.396 179.955 177.584 -0.042 0.000 1.175 179 A CA 2.063 54.084 52.037 -0.027 0.000 0.628 179 A CB -0.560 18.419 19.000 -0.036 0.000 0.814 179 A HN 0.490 nan 8.150 nan 0.000 0.444 180 R N -0.517 119.924 120.500 -0.098 0.000 2.081 180 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 180 R C 1.957 178.273 176.300 0.026 0.000 1.131 180 R CA 1.629 57.636 56.100 -0.154 0.000 0.960 180 R CB -0.378 29.650 30.300 -0.454 0.000 0.856 180 R HN 0.314 nan 8.270 nan 0.000 0.436 181 V N 0.865 120.883 119.914 0.173 0.000 2.295 181 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 181 V C 2.342 178.510 176.094 0.123 0.000 1.049 181 V CA 2.045 64.487 62.300 0.236 0.000 1.024 181 V CB -0.495 31.458 31.823 0.217 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N -0.118 120.428 120.500 0.077 0.000 2.120 182 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 182 R C 2.201 178.523 176.300 0.038 0.000 1.123 182 R CA 1.253 57.383 56.100 0.052 0.000 0.975 182 R CB -0.203 30.119 30.300 0.037 0.000 0.866 182 R HN 0.484 nan 8.270 nan 0.000 0.446 183 K N -0.614 119.801 120.400 0.025 0.000 2.379 183 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 183 K C 1.011 177.622 176.600 0.018 0.000 1.031 183 K CA 0.317 56.611 56.287 0.011 0.000 1.037 183 K CB 0.689 33.181 32.500 -0.012 0.000 0.824 183 K HN -0.048 nan 8.250 nan 0.000 0.516 184 S N 0.917 116.642 115.700 0.042 0.000 2.577 184 S HA 0.096 4.566 4.470 -0.000 0.000 0.219 184 S C -0.219 174.417 174.600 0.060 0.000 0.962 184 S CA -0.064 58.168 58.200 0.054 0.000 0.921 184 S CB 0.056 63.317 63.200 0.102 0.000 0.789 184 S HN 0.220 nan 8.310 nan 0.000 0.497 185 K N 0.542 120.973 120.400 0.050 0.000 3.035 185 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 185 K C 0.824 177.454 176.600 0.050 0.000 1.024 185 K CA 0.322 56.635 56.287 0.043 0.000 0.748 185 K CB -2.205 30.315 32.500 0.032 0.000 1.247 185 K HN 0.609 nan 8.250 nan 0.000 0.482 186 G N -0.302 108.538 108.800 0.066 0.000 2.175 186 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.244 186 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.244 186 G C 0.643 175.588 174.900 0.075 0.000 0.982 186 G CA 0.427 45.565 45.100 0.064 0.000 0.641 186 G HN 0.195 nan 8.290 nan 0.000 0.527 187 K N -0.767 119.691 120.400 0.097 0.000 2.404 187 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 187 K C 0.027 176.737 176.600 0.184 0.000 1.023 187 K CA -0.061 56.291 56.287 0.109 0.000 1.094 187 K CB 0.254 32.806 32.500 0.088 0.000 0.841 187 K HN 0.575 nan 8.250 nan 0.000 0.523 188 Y N 0.182 120.515 120.300 0.055 0.000 2.406 188 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 188 Y C -1.332 174.633 175.900 0.108 0.000 0.975 188 Y CA -1.348 56.800 58.100 0.079 0.000 1.056 188 Y CB 1.561 40.052 38.460 0.051 0.000 1.210 188 Y HN -0.045 nan 8.280 nan 0.000 0.448 189 A N 5.052 127.638 122.820 -0.391 0.000 2.355 189 A HA 0.631 4.951 4.320 -0.000 0.000 0.324 189 A C -2.397 174.938 177.584 -0.415 0.000 1.117 189 A CA -0.571 51.318 52.037 -0.247 0.000 0.785 189 A CB 0.852 19.785 19.000 -0.111 0.000 1.254 189 A HN 0.700 nan 8.150 nan 0.000 0.453 190 Y N 1.724 121.881 120.300 -0.239 0.000 2.352 190 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 190 Y C -1.048 174.848 175.900 -0.007 0.000 0.992 190 Y CA -1.285 56.753 58.100 -0.104 0.000 1.100 190 Y CB 1.388 39.916 38.460 0.113 0.000 1.192 190 Y HN 0.549 nan 8.280 nan 0.000 0.458 191 L N 8.197 129.212 121.223 -0.347 0.000 2.265 191 L HA 0.595 4.934 4.340 -0.000 0.000 0.289 191 L C -0.666 175.897 176.870 -0.511 0.000 1.033 191 L CA -0.453 54.219 54.840 -0.279 0.000 0.814 191 L CB 0.648 42.676 42.059 -0.051 0.000 1.203 191 L HN 0.680 nan 8.230 nan 0.000 0.423 192 L N -0.109 120.895 121.223 -0.365 0.000 2.600 192 L HA 0.627 4.966 4.340 -0.000 0.000 0.257 192 L C -0.923 175.873 176.870 -0.124 0.000 1.048 192 L CA -1.076 53.586 54.840 -0.297 0.000 0.869 192 L CB 1.887 43.751 42.059 -0.326 0.000 1.482 192 L HN 0.346 nan 8.230 nan 0.000 0.408 193 E N 0.522 120.688 120.200 -0.057 0.000 2.398 193 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 193 E C 0.746 177.368 176.600 0.036 0.000 1.046 193 E CA 0.401 56.782 56.400 -0.032 0.000 0.908 193 E CB 1.284 30.997 29.700 0.022 0.000 0.963 193 E HN 0.750 nan 8.360 nan 0.000 0.431 194 S N 1.194 116.889 115.700 -0.008 0.000 2.423 194 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 194 S C 1.921 176.599 174.600 0.130 0.000 1.014 194 S CA 1.508 59.728 58.200 0.032 0.000 0.965 194 S CB -0.664 62.517 63.200 -0.031 0.000 0.785 194 S HN 0.704 nan 8.310 nan 0.000 0.495 195 T N 0.578 115.225 114.554 0.155 0.000 2.708 195 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 195 T C 1.813 176.869 174.700 0.593 0.000 1.037 195 T CA 1.456 63.757 62.100 0.335 0.000 1.146 195 T CB -0.583 68.525 68.868 0.399 0.000 0.865 195 T HN 0.313 nan 8.240 nan 0.000 0.435 196 M N 1.423 121.296 119.600 0.455 0.000 2.132 196 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 196 M C 2.497 179.009 176.300 0.354 0.000 1.065 196 M CA 1.144 56.689 55.300 0.408 0.000 1.122 196 M CB -0.435 32.367 32.600 0.336 0.000 1.365 196 M HN 0.194 nan 8.290 nan 0.000 0.411 197 N N 0.527 119.390 118.700 0.272 0.000 2.043 197 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 197 N C 1.422 177.070 175.510 0.230 0.000 1.037 197 N CA 1.765 54.943 53.050 0.214 0.000 0.851 197 N CB -0.068 38.502 38.487 0.139 0.000 1.027 197 N HN 0.410 nan 8.380 nan 0.000 0.422 198 E N -1.350 119.023 120.200 0.287 0.000 2.150 198 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 198 E C 1.645 178.456 176.600 0.353 0.000 0.985 198 E CA 0.684 57.276 56.400 0.321 0.000 0.814 198 E CB -0.200 29.718 29.700 0.364 0.000 0.752 198 E HN 0.466 nan 8.360 nan 0.000 0.466 199 Y N 1.193 121.648 120.300 0.259 0.000 2.145 199 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 199 Y C 1.904 177.786 175.900 -0.030 0.000 1.145 199 Y CA 1.345 59.400 58.100 -0.076 0.000 1.148 199 Y CB -0.031 38.187 38.460 -0.402 0.000 0.981 199 Y HN -0.023 nan 8.280 nan 0.000 0.507 200 I N 0.809 121.388 120.570 0.015 0.000 2.286 200 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 200 I C 2.366 178.442 176.117 -0.068 0.000 1.115 200 I CA 1.633 62.902 61.300 -0.050 0.000 1.392 200 I CB -1.374 36.700 38.000 0.123 0.000 1.065 200 I HN 0.421 nan 8.210 nan 0.000 0.418 201 E N 0.565 120.772 120.200 0.011 0.000 2.209 201 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 201 E C 1.339 177.932 176.600 -0.011 0.000 0.993 201 E CA 0.918 57.335 56.400 0.029 0.000 0.819 201 E CB 0.260 30.011 29.700 0.085 0.000 0.745 201 E HN 0.415 nan 8.360 nan 0.000 0.477 202 Q N 0.222 119.974 119.800 -0.079 0.000 2.220 202 Q HA 0.118 4.458 4.340 -0.000 0.000 0.205 202 Q C -0.412 175.484 176.000 -0.173 0.000 0.865 202 Q CA 0.176 55.927 55.803 -0.086 0.000 0.960 202 Q CB 0.747 29.458 28.738 -0.044 0.000 1.097 202 Q HN 0.047 nan 8.270 nan 0.000 0.493 203 R N 0.776 121.151 120.500 -0.208 0.000 2.562 203 R HA 0.388 4.727 4.340 -0.000 0.000 0.298 203 R C 0.071 176.318 176.300 -0.089 0.000 0.961 203 R CA -0.645 55.340 56.100 -0.193 0.000 0.881 203 R CB 1.464 31.589 30.300 -0.293 0.000 1.159 203 R HN -0.046 nan 8.270 nan 0.000 0.450 204 K N 2.498 122.864 120.400 -0.057 0.000 2.559 204 K HA -0.024 4.296 4.320 -0.000 0.000 0.279 204 K C -1.472 175.117 176.600 -0.018 0.000 0.967 204 K CA -0.654 55.618 56.287 -0.026 0.000 1.000 204 K CB 0.299 32.789 32.500 -0.015 0.000 0.890 204 K HN 0.249 nan 8.250 nan 0.000 0.501 205 P HA 0.128 nan 4.420 nan 0.000 0.255 205 P C -0.767 176.534 177.300 0.002 0.000 1.357 205 P CA -0.071 63.030 63.100 0.001 0.000 0.839 205 P CB -0.099 31.605 31.700 0.008 0.000 1.356 206 c N 0.458 119.056 118.600 -0.004 0.000 4.350 206 c HA -0.115 4.454 4.570 -0.000 0.000 0.302 206 c C 1.077 175.175 174.090 0.013 0.000 1.390 206 c CA 0.932 57.262 56.329 0.002 0.000 2.016 206 c CB -2.847 39.664 42.510 0.002 0.000 1.271 206 c HN 0.521 nan 8.230 nan 0.000 0.760 207 D N -0.563 119.849 120.400 0.019 0.000 2.469 207 D HA 0.183 4.823 4.640 -0.000 0.000 0.215 207 D C 0.558 176.880 176.300 0.038 0.000 1.154 207 D CA 0.795 54.812 54.000 0.027 0.000 0.832 207 D CB 0.042 40.858 40.800 0.026 0.000 1.008 207 D HN 0.693 nan 8.370 nan 0.000 0.506 208 T N -2.726 111.853 114.554 0.042 0.000 2.940 208 T HA 0.726 5.075 4.350 -0.000 0.000 0.288 208 T C -0.329 174.403 174.700 0.054 0.000 1.045 208 T CA -0.974 61.160 62.100 0.057 0.000 1.018 208 T CB 2.452 71.366 68.868 0.077 0.000 1.151 208 T HN 0.112 nan 8.240 nan 0.000 0.529 209 M N 1.093 120.730 119.600 0.061 0.000 2.365 209 M HA 0.460 4.940 4.480 -0.000 0.000 0.288 209 M C -1.709 174.626 176.300 0.058 0.000 1.152 209 M CA -0.692 54.641 55.300 0.055 0.000 0.948 209 M CB 2.140 34.766 32.600 0.042 0.000 1.729 209 M HN 0.874 nan 8.290 nan 0.000 0.487 210 K N 4.054 124.489 120.400 0.059 0.000 2.258 210 K HA 0.620 4.940 4.320 -0.000 0.000 0.284 210 K C -1.292 175.328 176.600 0.032 0.000 1.051 210 K CA -0.592 55.725 56.287 0.051 0.000 0.923 210 K CB 0.825 33.362 32.500 0.061 0.000 1.046 210 K HN 0.547 nan 8.250 nan 0.000 0.474 211 V N 0.928 120.854 119.914 0.019 0.000 2.769 211 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 211 V C 0.229 176.325 176.094 0.003 0.000 1.061 211 V CA 0.013 62.319 62.300 0.010 0.000 0.931 211 V CB 0.738 32.564 31.823 0.005 0.000 1.010 211 V HN 1.096 nan 8.190 nan 0.000 0.433 212 G N 1.923 110.725 108.800 0.003 0.000 2.796 212 G HA2 0.346 4.306 3.960 -0.000 0.000 0.571 212 G HA3 0.346 4.306 3.960 -0.000 0.000 0.571 212 G C 0.165 175.065 174.900 0.000 0.000 1.370 212 G CA -0.084 45.018 45.100 0.003 0.000 0.856 212 G HN 2.055 nan 8.290 nan 0.000 0.538 213 G N -0.511 108.290 108.800 0.003 0.000 2.528 213 G HA2 0.532 4.492 3.960 -0.000 0.000 0.289 213 G HA3 0.532 4.492 3.960 -0.000 0.000 0.289 213 G C 0.123 175.012 174.900 -0.020 0.000 1.192 213 G CA -0.142 44.954 45.100 -0.007 0.000 0.921 213 G HN 0.846 nan 8.290 nan 0.000 0.512 214 N N -0.716 117.957 118.700 -0.045 0.000 2.479 214 N HA 0.086 4.826 4.740 -0.000 0.000 0.257 214 N C 1.073 176.528 175.510 -0.091 0.000 1.232 214 N CA -0.573 52.423 53.050 -0.090 0.000 0.920 214 N CB 1.470 39.886 38.487 -0.118 0.000 1.105 214 N HN 0.148 nan 8.380 nan 0.000 0.444 215 L N 0.496 121.610 121.223 -0.182 0.000 2.341 215 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 215 L C 0.539 177.271 176.870 -0.231 0.000 1.115 215 L CA 1.171 55.886 54.840 -0.208 0.000 0.820 215 L CB -0.628 41.105 42.059 -0.543 0.000 0.944 215 L HN 0.695 nan 8.230 nan 0.000 0.452 216 D N -3.956 116.257 120.400 -0.311 0.000 2.768 216 D HA 0.379 5.019 4.640 -0.000 0.000 0.327 216 D C -0.919 175.253 176.300 -0.212 0.000 1.302 216 D CA -0.684 53.173 54.000 -0.239 0.000 0.897 216 D CB 1.000 41.582 40.800 -0.363 0.000 1.420 216 D HN -0.252 nan 8.370 nan 0.000 0.494 217 S N -0.835 114.763 115.700 -0.171 0.000 2.614 217 S HA 0.724 5.193 4.470 -0.000 0.000 0.288 217 S C -0.549 173.939 174.600 -0.187 0.000 1.137 217 S CA -0.941 57.155 58.200 -0.173 0.000 0.992 217 S CB 1.564 64.689 63.200 -0.126 0.000 1.026 217 S HN 0.705 nan 8.310 nan 0.000 0.486 218 K N 0.862 121.120 120.400 -0.236 0.000 2.315 218 K HA 0.828 5.147 4.320 -0.000 0.000 0.264 218 K C -0.634 175.768 176.600 -0.330 0.000 0.928 218 K CA -1.203 54.932 56.287 -0.253 0.000 0.768 218 K CB 0.817 33.167 32.500 -0.250 0.000 1.477 218 K HN 0.683 nan 8.250 nan 0.000 0.363 219 G N -0.262 108.317 108.800 -0.368 0.000 2.692 219 G HA2 0.558 4.517 3.960 -0.000 0.000 0.291 219 G HA3 0.558 4.517 3.960 -0.000 0.000 0.291 219 G C -1.958 172.661 174.900 -0.469 0.000 1.423 219 G CA -0.640 44.177 45.100 -0.472 0.000 0.843 219 G HN 0.278 nan 8.290 nan 0.000 0.486 220 Y N -0.241 119.750 120.300 -0.514 0.000 2.310 220 Y HA 0.666 5.216 4.550 -0.000 0.000 0.326 220 Y C 0.968 176.526 175.900 -0.570 0.000 1.151 220 Y CA -0.735 57.014 58.100 -0.584 0.000 1.195 220 Y CB 1.863 39.819 38.460 -0.840 0.000 1.210 220 Y HN 0.698 nan 8.280 nan 0.000 0.483 221 G N 1.900 110.742 108.800 0.071 0.000 2.574 221 G HA2 0.631 4.590 3.960 -0.000 0.000 0.299 221 G HA3 0.631 4.590 3.960 -0.000 0.000 0.299 221 G C -1.335 173.938 174.900 0.620 0.000 1.298 221 G CA -0.985 44.336 45.100 0.368 0.000 0.952 221 G HN 0.561 nan 8.290 nan 0.000 0.477 222 I N 1.310 122.190 120.570 0.517 0.000 2.416 222 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 222 I C 0.755 176.955 176.117 0.138 0.000 1.051 222 I CA -0.200 61.272 61.300 0.287 0.000 1.375 222 I CB 1.451 39.547 38.000 0.160 0.000 1.407 222 I HN 0.500 nan 8.210 nan 0.000 0.516 223 A N 5.084 127.886 122.820 -0.029 0.000 2.337 223 A HA 0.829 5.149 4.320 -0.000 0.000 0.329 223 A C -0.118 177.321 177.584 -0.242 0.000 1.146 223 A CA -0.417 51.430 52.037 -0.317 0.000 0.800 223 A CB 1.112 19.755 19.000 -0.595 0.000 1.220 223 A HN 0.721 nan 8.150 nan 0.000 0.472 224 T N -0.156 114.238 114.554 -0.267 0.000 2.906 224 T HA 0.756 5.106 4.350 -0.000 0.000 0.295 224 T C -3.161 171.398 174.700 -0.235 0.000 1.075 224 T CA -2.174 59.801 62.100 -0.208 0.000 1.005 224 T CB 1.459 70.236 68.868 -0.151 0.000 1.136 224 T HN 0.310 nan 8.240 nan 0.000 0.498 225 P HA 0.205 nan 4.420 nan 0.000 0.269 225 P C -0.313 176.884 177.300 -0.173 0.000 1.209 225 P CA -0.467 62.513 63.100 -0.200 0.000 0.776 225 P CB 0.353 31.957 31.700 -0.159 0.000 0.876 226 K N 1.873 122.168 120.400 -0.175 0.000 2.511 226 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 226 K C 1.262 177.803 176.600 -0.098 0.000 1.008 226 K CA 1.353 57.560 56.287 -0.133 0.000 1.050 226 K CB -0.724 31.701 32.500 -0.124 0.000 0.889 226 K HN 0.790 nan 8.250 nan 0.000 0.484 227 G N 2.035 110.787 108.800 -0.079 0.000 2.162 227 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 227 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 227 G C 0.141 175.005 174.900 -0.061 0.000 0.976 227 G CA 0.483 45.547 45.100 -0.060 0.000 0.655 227 G HN 0.723 nan 8.290 nan 0.000 0.533 228 S N 0.110 115.764 115.700 -0.077 0.000 2.573 228 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 228 S C 2.016 176.578 174.600 -0.063 0.000 1.346 228 S CA 0.968 59.120 58.200 -0.079 0.000 1.034 228 S CB 0.971 64.109 63.200 -0.104 0.000 0.879 228 S HN 1.564 nan 8.310 nan 0.000 0.528 229 S N 4.073 119.737 115.700 -0.060 0.000 2.453 229 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 229 S C 1.736 176.311 174.600 -0.042 0.000 1.005 229 S CA 0.541 58.715 58.200 -0.043 0.000 0.949 229 S CB -0.591 62.586 63.200 -0.037 0.000 0.774 229 S HN 0.715 nan 8.310 nan 0.000 0.510 230 L N 1.346 122.526 121.223 -0.071 0.000 2.217 230 L HA 0.120 4.459 4.340 -0.000 0.000 0.211 230 L C 2.911 179.763 176.870 -0.029 0.000 1.107 230 L CA 0.746 55.545 54.840 -0.069 0.000 0.783 230 L CB -1.156 40.806 42.059 -0.162 0.000 0.919 230 L HN 0.507 nan 8.230 nan 0.000 0.442 231 G N 0.667 109.444 108.800 -0.039 0.000 2.513 231 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 231 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 231 G C 1.338 176.241 174.900 0.006 0.000 1.160 231 G CA 1.449 46.536 45.100 -0.023 0.000 0.767 231 G HN 0.406 nan 8.290 nan 0.000 0.571 232 N N 0.958 119.662 118.700 0.007 0.000 2.084 232 N HA 0.016 4.756 4.740 -0.000 0.000 0.190 232 N C 2.419 177.948 175.510 0.033 0.000 1.030 232 N CA 1.910 54.971 53.050 0.019 0.000 0.849 232 N CB -0.444 38.051 38.487 0.015 0.000 1.012 232 N HN 0.264 nan 8.380 nan 0.000 0.423 233 A N -0.061 122.784 122.820 0.042 0.000 1.902 233 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 233 A C 2.413 180.042 177.584 0.074 0.000 1.181 233 A CA 1.570 53.646 52.037 0.064 0.000 0.623 233 A CB -0.918 18.136 19.000 0.090 0.000 0.818 233 A HN 0.204 nan 8.150 nan 0.000 0.443 234 V N 0.746 120.707 119.914 0.077 0.000 2.407 234 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 234 V C 2.431 178.561 176.094 0.060 0.000 1.055 234 V CA 2.308 64.657 62.300 0.082 0.000 1.049 234 V CB -1.068 30.799 31.823 0.073 0.000 0.662 234 V HN 0.752 nan 8.190 nan 0.000 0.455 235 N N 0.333 119.065 118.700 0.054 0.000 2.084 235 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 235 N C 1.652 177.186 175.510 0.039 0.000 1.030 235 N CA 1.653 54.736 53.050 0.054 0.000 0.849 235 N CB -0.284 38.231 38.487 0.047 0.000 1.012 235 N HN 0.445 nan 8.380 nan 0.000 0.423 236 L N -0.398 120.844 121.223 0.032 0.000 2.141 236 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 236 L C 2.422 179.289 176.870 -0.004 0.000 1.094 236 L CA 1.029 55.880 54.840 0.019 0.000 0.763 236 L CB -0.608 41.466 42.059 0.025 0.000 0.908 236 L HN 0.220 nan 8.230 nan 0.000 0.437 237 A N -0.036 122.782 122.820 -0.004 0.000 1.877 237 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 237 A C 2.364 179.893 177.584 -0.093 0.000 1.186 237 A CA 1.706 53.702 52.037 -0.069 0.000 0.620 237 A CB -0.817 18.170 19.000 -0.022 0.000 0.822 237 A HN 0.164 nan 8.150 nan 0.000 0.443 238 V N 0.217 120.120 119.914 -0.017 0.000 2.287 238 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 238 V C 2.579 178.681 176.094 0.014 0.000 1.053 238 V CA 2.057 64.370 62.300 0.020 0.000 1.027 238 V CB -0.786 31.098 31.823 0.100 0.000 0.646 238 V HN 0.569 nan 8.190 nan 0.000 0.447 239 L N -0.311 120.918 121.223 0.010 0.000 2.083 239 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 239 L C 2.564 179.421 176.870 -0.021 0.000 1.083 239 L CA 1.919 56.763 54.840 0.006 0.000 0.752 239 L CB -0.573 41.492 42.059 0.010 0.000 0.899 239 L HN 0.316 nan 8.230 nan 0.000 0.433 240 K N 0.802 121.167 120.400 -0.060 0.000 2.026 240 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 240 K C 2.054 178.586 176.600 -0.113 0.000 1.048 240 K CA 1.382 57.613 56.287 -0.093 0.000 0.929 240 K CB -0.204 32.203 32.500 -0.155 0.000 0.713 240 K HN 0.147 nan 8.250 nan 0.000 0.439 241 L N 0.433 121.563 121.223 -0.155 0.000 2.046 241 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 241 L C 2.651 179.505 176.870 -0.026 0.000 1.077 241 L CA 1.547 56.318 54.840 -0.115 0.000 0.747 241 L CB -0.719 41.270 42.059 -0.117 0.000 0.896 241 L HN 0.362 nan 8.230 nan 0.000 0.432 242 S N -0.030 115.672 115.700 0.002 0.000 2.356 242 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 242 S C 1.824 176.435 174.600 0.019 0.000 1.032 242 S CA 1.615 59.835 58.200 0.033 0.000 1.005 242 S CB -0.113 63.114 63.200 0.045 0.000 0.867 242 S HN 0.454 nan 8.310 nan 0.000 0.449 243 E N 0.224 120.426 120.200 0.005 0.000 2.208 243 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 243 E C 2.246 178.850 176.600 0.007 0.000 0.988 243 E CA 0.807 57.211 56.400 0.006 0.000 0.828 243 E CB -0.087 29.614 29.700 0.002 0.000 0.763 243 E HN 0.659 nan 8.360 nan 0.000 0.478 244 Q N -0.691 119.110 119.800 0.002 0.000 2.435 244 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 244 Q C 1.152 177.163 176.000 0.020 0.000 0.956 244 Q CA 0.581 56.390 55.803 0.010 0.000 0.917 244 Q CB 0.496 29.238 28.738 0.008 0.000 0.997 244 Q HN 0.419 nan 8.270 nan 0.000 0.497 245 G N 0.832 109.647 108.800 0.024 0.000 2.176 245 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 245 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 245 G C 0.577 175.504 174.900 0.046 0.000 0.979 245 G CA 0.407 45.529 45.100 0.036 0.000 0.641 245 G HN 0.364 nan 8.290 nan 0.000 0.530 246 L N 0.562 121.806 121.223 0.035 0.000 2.046 246 L HA 0.167 4.506 4.340 -0.000 0.000 0.208 246 L C 2.756 179.661 176.870 0.059 0.000 1.077 246 L CA 2.533 57.395 54.840 0.036 0.000 0.747 246 L CB -0.335 41.729 42.059 0.009 0.000 0.896 246 L HN 0.407 nan 8.230 nan 0.000 0.432 247 L N -0.770 120.502 121.223 0.081 0.000 2.046 247 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 247 L C 2.243 179.241 176.870 0.214 0.000 1.077 247 L CA 1.312 56.252 54.840 0.167 0.000 0.747 247 L CB -0.983 41.203 42.059 0.210 0.000 0.896 247 L HN 0.305 nan 8.230 nan 0.000 0.432 248 D N 0.161 120.648 120.400 0.144 0.000 2.144 248 D HA -0.192 4.447 4.640 -0.000 0.000 0.199 248 D C 2.109 178.500 176.300 0.152 0.000 0.984 248 D CA 1.084 55.164 54.000 0.134 0.000 0.834 248 D CB -0.056 40.795 40.800 0.086 0.000 0.955 248 D HN 0.256 nan 8.370 nan 0.000 0.465 249 K N 0.399 120.874 120.400 0.124 0.000 2.057 249 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 249 K C 2.011 178.708 176.600 0.161 0.000 1.049 249 K CA 0.632 56.987 56.287 0.114 0.000 0.931 249 K CB -0.063 32.480 32.500 0.072 0.000 0.714 249 K HN -0.031 nan 8.250 nan 0.000 0.440 250 L N 1.766 123.107 121.223 0.196 0.000 2.083 250 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 250 L C 2.394 179.625 176.870 0.602 0.000 1.083 250 L CA 1.704 56.731 54.840 0.313 0.000 0.752 250 L CB -0.824 41.263 42.059 0.047 0.000 0.899 250 L HN 0.155 nan 8.230 nan 0.000 0.433 251 K N -0.313 120.410 120.400 0.538 0.000 2.026 251 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 251 K C 1.934 178.786 176.600 0.421 0.000 1.048 251 K CA 1.352 57.889 56.287 0.417 0.000 0.929 251 K CB -0.105 32.463 32.500 0.113 0.000 0.713 251 K HN 0.256 nan 8.250 nan 0.000 0.439 252 N N 0.690 119.591 118.700 0.335 0.000 2.142 252 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 252 N C 1.531 177.183 175.510 0.237 0.000 1.023 252 N CA 1.153 54.404 53.050 0.335 0.000 0.852 252 N CB -0.184 38.446 38.487 0.238 0.000 0.998 252 N HN 0.308 nan 8.380 nan 0.000 0.424 253 K N -0.165 120.319 120.400 0.141 0.000 2.032 253 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 253 K C 1.444 177.930 176.600 -0.190 0.000 1.048 253 K CA 1.360 57.584 56.287 -0.106 0.000 0.927 253 K CB -0.144 32.194 32.500 -0.270 0.000 0.712 253 K HN 0.202 nan 8.250 nan 0.000 0.441 254 W N -1.180 120.272 121.300 0.254 0.000 2.996 254 W HA 0.122 4.782 4.660 -0.000 0.000 0.270 254 W C 1.805 178.331 176.519 0.011 0.000 1.280 254 W CA -0.780 56.643 57.345 0.129 0.000 1.549 254 W CB 0.201 29.736 29.460 0.124 0.000 1.079 254 W HN 0.166 nan 8.180 nan 0.000 0.629 255 W N -1.936 119.385 121.300 0.035 0.000 3.008 255 W HA -0.022 4.638 4.660 -0.000 0.000 0.273 255 W C 1.564 177.894 176.519 -0.315 0.000 1.012 255 W CA 0.736 57.916 57.345 -0.276 0.000 1.885 255 W CB -0.935 27.972 29.460 -0.922 0.000 1.150 255 W HN -0.189 nan 8.180 nan 0.000 0.564 256 Y N 0.623 121.137 120.300 0.357 0.000 2.436 256 Y HA -0.018 4.532 4.550 -0.000 0.000 0.288 256 Y C 1.931 177.895 175.900 0.107 0.000 1.112 256 Y CA 0.480 58.698 58.100 0.197 0.000 1.220 256 Y CB -0.977 37.584 38.460 0.167 0.000 1.073 256 Y HN -0.157 nan 8.280 nan 0.000 0.552 257 D N 0.312 120.827 120.400 0.192 0.000 2.264 257 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 257 D C 1.521 177.843 176.300 0.036 0.000 0.966 257 D CA 1.150 55.198 54.000 0.080 0.000 0.864 257 D CB -0.026 40.780 40.800 0.010 0.000 0.933 257 D HN 0.305 nan 8.370 nan 0.000 0.499 258 K N 0.145 120.569 120.400 0.040 0.000 2.379 258 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 258 K C 1.095 177.700 176.600 0.008 0.000 1.031 258 K CA -0.094 56.202 56.287 0.015 0.000 1.037 258 K CB 0.517 33.044 32.500 0.045 0.000 0.824 258 K HN -0.007 nan 8.250 nan 0.000 0.516 259 G N 1.604 110.425 108.800 0.035 0.000 2.349 259 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 259 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 259 G C 0.033 174.933 174.900 0.000 0.000 1.240 259 G CA 0.114 45.226 45.100 0.020 0.000 0.870 259 G HN 0.320 nan 8.290 nan 0.000 0.528 260 E N 0.335 120.519 120.200 -0.027 0.000 2.539 260 E HA 0.096 4.446 4.350 -0.000 0.000 0.215 260 E C 0.579 177.173 176.600 -0.010 0.000 0.965 260 E CA -0.312 56.076 56.400 -0.021 0.000 1.019 260 E CB 0.583 30.260 29.700 -0.039 0.000 1.059 260 E HN 0.475 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.598 118.600 -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 56.332 56.329 0.005 0.000 1.963 261 c CB 0.000 42.513 42.510 0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568