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 1mxz_1_C 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 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 0.000 176.615 176.600 0.024 0.000 0.988 4 K CA 0.000 56.296 56.287 0.015 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 T N 1.625 116.197 114.554 0.030 0.000 2.853 5 T HA 0.124 4.474 4.350 0.000 0.000 0.298 5 T C 0.119 174.833 174.700 0.023 0.000 0.978 5 T CA -0.399 61.732 62.100 0.052 0.000 1.152 5 T CB 0.259 69.150 68.868 0.039 0.000 0.914 5 T HN 0.206 nan 8.240 nan 0.000 0.539 6 V N 4.969 124.899 119.914 0.027 0.000 2.508 6 V HA 0.097 4.217 4.120 0.000 0.000 0.281 6 V C 0.543 176.649 176.094 0.020 0.000 1.041 6 V CA -0.548 61.706 62.300 -0.077 0.000 1.016 6 V CB 1.002 32.615 31.823 -0.349 0.000 0.984 6 V HN 0.666 nan 8.190 nan 0.000 0.478 7 V N 6.742 126.646 119.914 -0.017 0.000 2.389 7 V HA 0.177 4.297 4.120 0.000 0.000 0.264 7 V C 0.181 176.276 176.094 0.001 0.000 1.049 7 V CA -0.191 62.115 62.300 0.010 0.000 0.932 7 V CB 1.286 33.104 31.823 -0.008 0.000 1.011 7 V HN 0.624 nan 8.190 nan 0.000 0.475 8 V N 4.611 124.554 119.914 0.048 0.000 2.383 8 V HA 0.331 4.451 4.120 0.000 0.000 0.275 8 V C 0.499 176.586 176.094 -0.012 0.000 1.036 8 V CA -0.180 62.133 62.300 0.022 0.000 0.889 8 V CB 1.685 33.556 31.823 0.079 0.000 0.985 8 V HN 0.890 nan 8.190 nan 0.000 0.459 9 T N 3.845 118.371 114.554 -0.046 0.000 2.837 9 T HA 0.611 4.961 4.350 0.000 0.000 0.285 9 T C -0.232 174.412 174.700 -0.093 0.000 0.984 9 T CA 0.049 62.109 62.100 -0.067 0.000 1.049 9 T CB 1.310 70.138 68.868 -0.066 0.000 0.947 9 T HN 0.928 nan 8.240 nan 0.000 0.472 10 T N 3.416 117.893 114.554 -0.129 0.000 2.671 10 T HA 0.684 5.035 4.350 0.000 0.000 0.300 10 T C -1.722 172.855 174.700 -0.205 0.000 1.238 10 T CA -0.674 61.329 62.100 -0.162 0.000 1.020 10 T CB 1.183 69.952 68.868 -0.164 0.000 1.503 10 T HN 0.683 nan 8.240 nan 0.000 0.497 11 I N 1.420 121.853 120.570 -0.230 0.000 2.647 11 I HA 0.538 4.708 4.170 0.000 0.000 0.295 11 I C -1.126 174.882 176.117 -0.182 0.000 1.078 11 I CA -1.296 59.856 61.300 -0.246 0.000 1.048 11 I CB 1.709 39.460 38.000 -0.415 0.000 1.239 11 I HN 0.583 nan 8.210 nan 0.000 0.421 12 L N 6.148 127.286 121.223 -0.143 0.000 2.433 12 L HA 0.275 4.616 4.340 0.000 0.000 0.284 12 L C -0.640 176.207 176.870 -0.038 0.000 1.120 12 L CA 0.377 55.163 54.840 -0.089 0.000 0.879 12 L CB -0.163 41.860 42.059 -0.059 0.000 1.232 12 L HN 0.493 nan 8.230 nan 0.000 0.454 13 E N 2.128 122.321 120.200 -0.010 0.000 2.361 13 E HA 0.248 4.599 4.350 0.000 0.000 0.270 13 E C -1.017 175.596 176.600 0.021 0.000 0.911 13 E CA -0.313 56.126 56.400 0.065 0.000 0.818 13 E CB 1.354 31.149 29.700 0.158 0.000 1.332 13 E HN 0.361 nan 8.360 nan 0.000 0.402 14 S N 5.545 121.208 115.700 -0.062 0.000 2.562 14 S HA 0.214 4.684 4.470 0.000 0.000 0.281 14 S C -1.805 172.410 174.600 -0.640 0.000 1.333 14 S CA -0.730 57.306 58.200 -0.275 0.000 1.052 14 S CB 0.856 63.989 63.200 -0.113 0.000 0.884 14 S HN 0.518 nan 8.310 nan 0.000 0.506 15 P HA 0.167 nan 4.420 nan 0.000 0.263 15 P C -0.014 176.772 177.300 -0.856 0.000 1.448 15 P CA 0.027 62.486 63.100 -1.069 0.000 0.983 15 P CB 0.017 30.851 31.700 -1.445 0.000 1.481 16 Y N 0.276 120.331 120.300 -0.408 0.000 2.153 16 Y HA -0.004 4.546 4.550 0.000 0.000 0.289 16 Y C 1.448 177.181 175.900 -0.279 0.000 1.127 16 Y CA 1.140 59.098 58.100 -0.236 0.000 1.131 16 Y CB -0.215 38.178 38.460 -0.112 0.000 0.995 16 Y HN -0.246 nan 8.280 nan 0.000 0.505 17 V N 1.155 121.008 119.914 -0.101 0.000 2.655 17 V HA 0.376 4.497 4.120 0.000 0.000 0.301 17 V C -0.744 175.285 176.094 -0.108 0.000 1.082 17 V CA -0.887 61.331 62.300 -0.138 0.000 0.899 17 V CB 1.733 33.462 31.823 -0.157 0.000 1.014 17 V HN 0.070 nan 8.190 nan 0.000 0.429 18 M N 4.380 123.943 119.600 -0.063 0.000 2.484 18 M HA 0.601 5.081 4.480 0.000 0.000 0.289 18 M C -0.787 175.572 176.300 0.098 0.000 1.206 18 M CA -0.529 54.770 55.300 -0.003 0.000 0.892 18 M CB 2.719 35.297 32.600 -0.036 0.000 1.712 18 M HN 0.406 nan 8.290 nan 0.000 0.462 19 M N 2.066 121.694 119.600 0.046 0.000 2.228 19 M HA 0.260 4.740 4.480 0.000 0.000 0.351 19 M C 0.006 176.296 176.300 -0.017 0.000 1.233 19 M CA 0.122 55.383 55.300 -0.065 0.000 1.129 19 M CB 0.619 32.946 32.600 -0.456 0.000 1.604 19 M HN 0.536 nan 8.290 nan 0.000 0.457 20 K N 1.722 122.155 120.400 0.056 0.000 2.286 20 K HA -0.014 4.306 4.320 0.000 0.000 0.256 20 K C 0.949 177.694 176.600 0.242 0.000 0.999 20 K CA -0.009 56.358 56.287 0.132 0.000 0.908 20 K CB 0.569 33.133 32.500 0.107 0.000 0.981 20 K HN 0.543 nan 8.250 nan 0.000 0.500 21 K N 1.487 121.991 120.400 0.173 0.000 2.063 21 K HA -0.175 4.145 4.320 0.000 0.000 0.208 21 K C 0.875 177.542 176.600 0.111 0.000 1.048 21 K CA 1.812 58.194 56.287 0.159 0.000 0.928 21 K CB 0.025 32.579 32.500 0.090 0.000 0.713 21 K HN 0.602 nan 8.250 nan 0.000 0.442 22 N N 0.804 119.536 118.700 0.054 0.000 2.376 22 N HA -0.061 4.679 4.740 0.000 0.000 0.249 22 N C 0.926 176.371 175.510 -0.108 0.000 1.140 22 N CA -0.137 52.875 53.050 -0.063 0.000 0.870 22 N CB -0.320 38.148 38.487 -0.031 0.000 1.124 22 N HN 0.404 nan 8.380 nan 0.000 0.505 23 H N -0.248 118.797 119.070 -0.042 0.000 2.422 23 H HA -0.053 4.503 4.556 0.000 0.000 0.298 23 H C 0.946 176.228 175.328 -0.078 0.000 1.098 23 H CA 0.891 56.888 56.048 -0.085 0.000 1.315 23 H CB -0.142 29.554 29.762 -0.111 0.000 1.382 23 H HN 0.165 nan 8.280 nan 0.000 0.523 24 E N 0.749 120.665 120.200 -0.473 0.000 2.209 24 E HA -0.101 4.249 4.350 0.000 0.000 0.196 24 E C 1.564 178.089 176.600 -0.125 0.000 0.993 24 E CA 0.656 56.910 56.400 -0.243 0.000 0.819 24 E CB 0.029 29.565 29.700 -0.274 0.000 0.745 24 E HN 0.436 nan 8.360 nan 0.000 0.477 25 M N 0.127 119.656 119.600 -0.118 0.000 2.453 25 M HA 0.205 4.685 4.480 0.000 0.000 0.239 25 M C 0.289 176.556 176.300 -0.055 0.000 1.151 25 M CA 0.060 55.316 55.300 -0.072 0.000 0.989 25 M CB -0.029 32.532 32.600 -0.064 0.000 1.548 25 M HN -0.113 nan 8.290 nan 0.000 0.479 26 L N 0.543 121.732 121.223 -0.058 0.000 2.303 26 L HA 0.470 4.811 4.340 0.000 0.000 0.266 26 L C -0.176 176.658 176.870 -0.060 0.000 1.011 26 L CA -0.879 53.929 54.840 -0.052 0.000 0.818 26 L CB 1.852 43.880 42.059 -0.053 0.000 1.326 26 L HN 0.091 nan 8.230 nan 0.000 0.435 27 E N -0.186 119.979 120.200 -0.058 0.000 2.359 27 E HA 0.757 5.108 4.350 0.000 0.000 0.266 27 E C 0.188 176.753 176.600 -0.059 0.000 0.920 27 E CA -0.218 56.149 56.400 -0.054 0.000 0.788 27 E CB 1.274 30.953 29.700 -0.036 0.000 1.279 27 E HN 0.743 nan 8.360 nan 0.000 0.438 28 G N 1.822 110.597 108.800 -0.041 0.000 2.594 28 G HA2 -0.412 3.549 3.960 0.000 0.000 0.297 28 G HA3 -0.412 3.549 3.960 0.000 0.000 0.297 28 G C 0.523 175.423 174.900 0.000 0.000 1.273 28 G CA 0.464 45.554 45.100 -0.017 0.000 0.974 28 G HN 0.626 nan 8.290 nan 0.000 0.552 29 N N 0.994 119.706 118.700 0.019 0.000 2.453 29 N HA -0.032 4.709 4.740 0.000 0.000 0.183 29 N C 1.887 177.440 175.510 0.071 0.000 1.041 29 N CA 1.432 54.547 53.050 0.110 0.000 0.900 29 N CB -0.216 38.279 38.487 0.014 0.000 0.961 29 N HN 0.678 nan 8.380 nan 0.000 0.443 30 E N 1.520 121.711 120.200 -0.016 0.000 2.338 30 E HA -0.040 4.311 4.350 0.000 0.000 0.197 30 E C 1.508 178.058 176.600 -0.082 0.000 1.007 30 E CA 0.723 57.110 56.400 -0.022 0.000 0.849 30 E CB 0.055 29.738 29.700 -0.027 0.000 0.774 30 E HN 0.266 nan 8.360 nan 0.000 0.506 31 R N -0.954 119.398 120.500 -0.247 0.000 2.189 31 R HA -0.035 4.305 4.340 0.000 0.000 0.223 31 R C -0.016 175.991 176.300 -0.489 0.000 1.092 31 R CA 0.693 56.533 56.100 -0.433 0.000 0.989 31 R CB -0.048 29.808 30.300 -0.740 0.000 0.876 31 R HN 0.180 nan 8.270 nan 0.000 0.457 32 Y N 0.148 120.467 120.300 0.032 0.000 2.567 32 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 32 Y C 0.125 176.035 175.900 0.017 0.000 1.106 32 Y CA -1.512 56.592 58.100 0.006 0.000 1.157 32 Y CB 1.241 39.693 38.460 -0.012 0.000 1.277 32 Y HN -0.029 nan 8.280 nan 0.000 0.490 33 E N -0.121 120.169 120.200 0.149 0.000 2.412 33 E HA 0.780 5.130 4.350 0.000 0.000 0.279 33 E C -0.855 175.566 176.600 -0.299 0.000 0.984 33 E CA -1.110 55.319 56.400 0.047 0.000 0.788 33 E CB 2.475 32.297 29.700 0.205 0.000 1.277 33 E HN 0.956 nan 8.360 nan 0.000 0.455 34 G N 0.254 108.576 108.800 -0.797 0.000 2.368 34 G HA2 -0.077 3.884 3.960 0.000 0.000 0.302 34 G HA3 -0.077 3.884 3.960 0.000 0.000 0.302 34 G C -0.702 173.434 174.900 -1.273 0.000 1.329 34 G CA -0.300 43.903 45.100 -1.496 0.000 0.935 34 G HN 0.600 nan 8.290 nan 0.000 0.590 35 Y N -0.021 119.501 120.300 -1.296 0.000 2.128 35 Y HA -0.102 4.449 4.550 0.000 0.000 0.284 35 Y C 2.932 178.747 175.900 -0.142 0.000 1.154 35 Y CA 3.016 60.828 58.100 -0.481 0.000 1.149 35 Y CB -0.450 37.959 38.460 -0.084 0.000 0.976 35 Y HN 0.535 nan 8.280 nan 0.000 0.505 36 C N -0.977 118.443 119.300 0.200 0.000 2.446 36 C HA -0.064 4.397 4.460 0.000 0.000 0.279 36 C C 2.784 177.741 174.990 -0.055 0.000 1.366 36 C CA 0.810 59.886 59.018 0.097 0.000 1.763 36 C CB -1.151 26.661 27.740 0.119 0.000 1.929 36 C HN 0.497 nan 8.230 nan 0.000 0.509 37 V N 1.193 121.060 119.914 -0.077 0.000 2.358 37 V HA -0.177 3.943 4.120 0.000 0.000 0.246 37 V C 2.099 178.194 176.094 0.002 0.000 1.047 37 V CA 2.144 64.436 62.300 -0.014 0.000 1.035 37 V CB -0.605 31.224 31.823 0.009 0.000 0.658 37 V HN 0.449 nan 8.190 nan 0.000 0.452 38 D N -0.122 120.265 120.400 -0.021 0.000 2.117 38 D HA -0.124 4.516 4.640 0.000 0.000 0.198 38 D C 1.947 178.193 176.300 -0.089 0.000 0.982 38 D CA 0.976 54.982 54.000 0.010 0.000 0.828 38 D CB -0.313 40.547 40.800 0.098 0.000 0.967 38 D HN 0.311 nan 8.370 nan 0.000 0.464 39 L N 1.077 122.184 121.223 -0.194 0.000 2.042 39 L HA -0.096 4.244 4.340 0.000 0.000 0.210 39 L C 2.106 178.856 176.870 -0.199 0.000 1.076 39 L CA 1.805 56.501 54.840 -0.240 0.000 0.749 39 L CB -0.888 40.970 42.059 -0.335 0.000 0.893 39 L HN -0.018 nan 8.230 nan 0.000 0.432 40 A N -0.585 122.116 122.820 -0.199 0.000 1.908 40 A HA -0.128 4.192 4.320 0.000 0.000 0.218 40 A C 2.449 179.777 177.584 -0.426 0.000 1.181 40 A CA 1.929 53.776 52.037 -0.316 0.000 0.627 40 A CB -1.159 17.661 19.000 -0.300 0.000 0.818 40 A HN 0.587 nan 8.150 nan 0.000 0.445 41 A N -0.588 122.119 122.820 -0.188 0.000 1.898 41 A HA -0.132 4.188 4.320 0.000 0.000 0.216 41 A C 1.980 179.495 177.584 -0.115 0.000 1.181 41 A CA 1.615 53.616 52.037 -0.061 0.000 0.620 41 A CB -0.409 18.635 19.000 0.074 0.000 0.819 41 A HN 0.464 nan 8.150 nan 0.000 0.442 42 E N -0.027 120.118 120.200 -0.090 0.000 2.077 42 E HA -0.156 4.194 4.350 0.000 0.000 0.193 42 E C 1.994 178.587 176.600 -0.012 0.000 0.989 42 E CA 1.240 57.628 56.400 -0.021 0.000 0.800 42 E CB -0.378 29.326 29.700 0.006 0.000 0.746 42 E HN 0.732 nan 8.360 nan 0.000 0.452 43 I N 1.056 121.555 120.570 -0.117 0.000 2.252 43 I HA -0.227 3.943 4.170 0.000 0.000 0.245 43 I C 2.505 178.395 176.117 -0.379 0.000 1.102 43 I CA 1.063 62.283 61.300 -0.132 0.000 1.385 43 I CB -0.326 37.614 38.000 -0.100 0.000 1.064 43 I HN -0.017 nan 8.210 nan 0.000 0.414 44 A N 0.566 122.990 122.820 -0.660 0.000 1.972 44 A HA -0.254 4.066 4.320 0.000 0.000 0.219 44 A C 2.381 179.541 177.584 -0.707 0.000 1.169 44 A CA 1.870 53.156 52.037 -1.252 0.000 0.635 44 A CB -0.484 18.036 19.000 -0.800 0.000 0.810 44 A HN 0.386 nan 8.150 nan 0.000 0.446 45 K N -1.369 118.804 120.400 -0.378 0.000 2.031 45 K HA -0.142 4.178 4.320 0.000 0.000 0.205 45 K C 1.876 178.291 176.600 -0.308 0.000 1.049 45 K CA 1.210 57.319 56.287 -0.297 0.000 0.939 45 K CB -0.277 32.055 32.500 -0.279 0.000 0.717 45 K HN 0.602 nan 8.250 nan 0.000 0.438 46 H N -0.781 118.189 119.070 -0.167 0.000 2.495 46 H HA -0.018 4.538 4.556 0.000 0.000 0.287 46 H C 1.662 176.940 175.328 -0.084 0.000 1.033 46 H CA 1.120 57.108 56.048 -0.101 0.000 1.307 46 H CB 0.199 29.916 29.762 -0.075 0.000 1.401 46 H HN 0.308 nan 8.280 nan 0.000 0.555 47 C N -0.265 119.006 119.300 -0.049 0.000 2.926 47 C HA 0.287 4.747 4.460 0.000 0.000 0.272 47 C C 1.519 176.527 174.990 0.030 0.000 1.249 47 C CA 0.407 59.450 59.018 0.040 0.000 1.691 47 C CB -0.457 27.402 27.740 0.199 0.000 1.983 47 C HN 0.744 nan 8.230 nan 0.000 0.615 48 G N 2.150 110.877 108.800 -0.123 0.000 2.333 48 G HA2 -0.232 3.729 3.960 0.000 0.000 0.296 48 G HA3 -0.232 3.729 3.960 0.000 0.000 0.296 48 G C -0.383 174.551 174.900 0.057 0.000 1.059 48 G CA 0.691 45.756 45.100 -0.058 0.000 1.050 48 G HN 0.773 nan 8.290 nan 0.000 0.508 49 F N -2.064 117.916 119.950 0.049 0.000 2.613 49 F HA 0.875 5.403 4.527 0.000 0.000 0.314 49 F C -0.276 175.605 175.800 0.136 0.000 1.075 49 F CA -2.557 55.485 58.000 0.070 0.000 0.945 49 F CB 1.213 40.247 39.000 0.056 0.000 1.310 49 F HN -0.040 nan 8.300 nan 0.000 0.467 50 K N 1.568 122.245 120.400 0.461 0.000 2.118 50 K HA 0.423 4.744 4.320 0.000 0.000 0.267 50 K C -1.458 175.440 176.600 0.496 0.000 0.991 50 K CA -0.490 56.001 56.287 0.341 0.000 0.916 50 K CB 1.921 34.506 32.500 0.143 0.000 1.041 50 K HN 0.898 nan 8.250 nan 0.000 0.455 51 Y N -1.587 118.841 120.300 0.214 0.000 2.625 51 Y HA 0.539 5.090 4.550 0.000 0.000 0.338 51 Y C -1.104 174.857 175.900 0.102 0.000 1.123 51 Y CA -1.421 56.786 58.100 0.179 0.000 1.046 51 Y CB 1.363 39.991 38.460 0.280 0.000 1.299 51 Y HN 0.396 nan 8.280 nan 0.000 0.464 52 K N 2.885 123.366 120.400 0.135 0.000 2.502 52 K HA 0.540 4.860 4.320 0.000 0.000 0.254 52 K C -1.811 174.875 176.600 0.142 0.000 0.947 52 K CA -0.564 55.753 56.287 0.049 0.000 0.834 52 K CB 1.142 33.661 32.500 0.032 0.000 1.112 52 K HN 0.900 nan 8.250 nan 0.000 0.427 53 L N 4.023 125.340 121.223 0.157 0.000 2.360 53 L HA 0.284 4.625 4.340 0.000 0.000 0.276 53 L C 0.262 177.159 176.870 0.046 0.000 1.121 53 L CA -0.189 54.722 54.840 0.118 0.000 0.845 53 L CB 1.079 43.206 42.059 0.113 0.000 1.143 53 L HN 0.765 nan 8.230 nan 0.000 0.452 54 T N 0.823 115.364 114.554 -0.021 0.000 2.886 54 T HA 0.564 4.914 4.350 0.000 0.000 0.292 54 T C -0.407 174.232 174.700 -0.102 0.000 1.012 54 T CA -0.871 61.211 62.100 -0.030 0.000 0.982 54 T CB 1.830 70.695 68.868 -0.003 0.000 1.018 54 T HN 0.148 nan 8.240 nan 0.000 0.451 55 I N 3.301 123.809 120.570 -0.103 0.000 2.371 55 I HA 0.218 4.388 4.170 0.000 0.000 0.290 55 I C 1.125 177.193 176.117 -0.082 0.000 1.028 55 I CA -1.052 60.170 61.300 -0.130 0.000 1.345 55 I CB 1.093 39.024 38.000 -0.114 0.000 1.407 55 I HN 0.694 nan 8.210 nan 0.000 0.501 56 V N 7.780 127.634 119.914 -0.100 0.000 2.681 56 V HA -0.020 4.101 4.120 0.000 0.000 0.306 56 V C 1.644 177.709 176.094 -0.048 0.000 1.077 56 V CA 1.046 63.302 62.300 -0.074 0.000 1.224 56 V CB 0.898 32.658 31.823 -0.105 0.000 0.879 56 V HN 1.044 nan 8.190 nan 0.000 0.494 57 G N 5.083 113.869 108.800 -0.023 0.000 2.476 57 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 57 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 57 G C 0.851 175.747 174.900 -0.007 0.000 1.164 57 G CA 0.954 46.048 45.100 -0.009 0.000 0.768 57 G HN 1.039 nan 8.290 nan 0.000 0.560 58 D N -0.497 119.901 120.400 -0.003 0.000 2.328 58 D HA 0.236 4.876 4.640 0.000 0.000 0.221 58 D C 1.645 177.943 176.300 -0.004 0.000 1.072 58 D CA 0.371 54.374 54.000 0.004 0.000 0.850 58 D CB -0.702 40.110 40.800 0.020 0.000 0.922 58 D HN 0.505 nan 8.370 nan 0.000 0.516 59 G N 0.345 109.126 108.800 -0.031 0.000 2.258 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.274 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.274 59 G C 0.047 174.910 174.900 -0.063 0.000 1.021 59 G CA 0.621 45.689 45.100 -0.055 0.000 0.798 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.877 118.489 120.400 -0.056 0.000 2.295 60 K HA 0.620 4.941 4.320 0.000 0.000 0.239 60 K C 0.636 177.180 176.600 -0.093 0.000 0.991 60 K CA -1.103 55.181 56.287 -0.006 0.000 0.845 60 K CB 1.137 33.682 32.500 0.076 0.000 1.197 60 K HN -0.011 nan 8.250 nan 0.000 0.441 61 Y N 0.406 120.740 120.300 0.056 0.000 2.153 61 Y HA 0.108 4.659 4.550 0.000 0.000 0.289 61 Y C 1.110 177.068 175.900 0.098 0.000 1.119 61 Y CA 1.081 59.214 58.100 0.054 0.000 1.116 61 Y CB 0.463 38.954 38.460 0.051 0.000 1.004 61 Y HN 0.764 nan 8.280 nan 0.000 0.501 62 G N -0.768 108.211 108.800 0.299 0.000 2.026 62 G HA2 0.496 4.456 3.960 0.000 0.000 0.208 62 G HA3 0.496 4.456 3.960 0.000 0.000 0.208 62 G C -1.737 173.397 174.900 0.389 0.000 1.640 62 G CA -0.420 44.874 45.100 0.324 0.000 0.946 62 G HN 0.432 nan 8.290 nan 0.000 0.709 63 A N 2.313 125.311 122.820 0.297 0.000 2.556 63 A HA 0.946 5.266 4.320 0.000 0.000 0.294 63 A C -0.283 177.110 177.584 -0.318 0.000 1.091 63 A CA -0.843 51.228 52.037 0.056 0.000 0.704 63 A CB 1.832 20.836 19.000 0.007 0.000 1.300 63 A HN 1.095 nan 8.150 nan 0.000 0.406 64 R N 1.335 121.339 120.500 -0.826 0.000 2.265 64 R HA 0.241 4.582 4.340 0.000 0.000 0.319 64 R C -0.957 175.057 176.300 -0.477 0.000 1.006 64 R CA -0.476 54.991 56.100 -1.055 0.000 0.880 64 R CB 0.745 30.082 30.300 -1.605 0.000 1.077 64 R HN 0.823 nan 8.270 nan 0.000 0.454 65 D N 3.799 124.006 120.400 -0.322 0.000 2.382 65 D HA -0.017 4.623 4.640 0.000 0.000 0.259 65 D C 0.777 176.979 176.300 -0.163 0.000 1.224 65 D CA 0.250 54.144 54.000 -0.175 0.000 0.894 65 D CB 1.345 42.080 40.800 -0.109 0.000 1.127 65 D HN 0.722 nan 8.370 nan 0.000 0.487 66 A N 4.348 127.092 122.820 -0.126 0.000 1.978 66 A HA -0.218 4.102 4.320 0.000 0.000 0.220 66 A C 1.835 179.381 177.584 -0.064 0.000 1.170 66 A CA 1.404 53.385 52.037 -0.094 0.000 0.636 66 A CB -0.072 18.891 19.000 -0.061 0.000 0.810 66 A HN 0.724 nan 8.150 nan 0.000 0.448 67 D N -0.753 119.615 120.400 -0.054 0.000 2.146 67 D HA -0.115 4.525 4.640 0.000 0.000 0.209 67 D C 2.180 178.460 176.300 -0.034 0.000 0.973 67 D CA 2.269 56.247 54.000 -0.036 0.000 0.860 67 D CB -0.161 40.622 40.800 -0.029 0.000 1.015 67 D HN 0.464 nan 8.370 nan 0.000 0.465 68 T N -1.876 112.654 114.554 -0.040 0.000 3.014 68 T HA 0.016 4.366 4.350 0.000 0.000 0.263 68 T C 0.969 175.653 174.700 -0.026 0.000 1.078 68 T CA 0.552 62.634 62.100 -0.030 0.000 1.135 68 T CB 0.199 69.048 68.868 -0.031 0.000 0.895 68 T HN 0.054 nan 8.240 nan 0.000 0.480 69 K N 0.380 120.741 120.400 -0.065 0.000 3.391 69 K HA -0.109 4.211 4.320 0.000 0.000 0.307 69 K C -0.199 176.365 176.600 -0.060 0.000 1.304 69 K CA 0.407 56.642 56.287 -0.087 0.000 0.904 69 K CB -2.747 29.744 32.500 -0.014 0.000 1.293 69 K HN 0.573 nan 8.250 nan 0.000 0.470 70 I N 0.771 121.320 120.570 -0.035 0.000 2.365 70 I HA 0.162 4.332 4.170 0.000 0.000 0.291 70 I C 0.651 176.812 176.117 0.073 0.000 1.004 70 I CA -0.633 60.731 61.300 0.107 0.000 1.311 70 I CB 0.405 38.426 38.000 0.036 0.000 1.401 70 I HN -0.039 nan 8.210 nan 0.000 0.491 71 W N 6.226 127.696 121.300 0.283 0.000 2.272 71 W HA 0.184 4.844 4.660 0.000 0.000 0.318 71 W C 0.463 177.108 176.519 0.210 0.000 1.255 71 W CA -0.061 57.397 57.345 0.189 0.000 1.200 71 W CB 0.495 30.006 29.460 0.084 0.000 1.170 71 W HN 0.521 nan 8.180 nan 0.000 0.549 72 N N 1.364 120.265 118.700 0.336 0.000 2.741 72 N HA 0.794 5.535 4.740 0.000 0.000 0.310 72 N C 0.494 176.136 175.510 0.220 0.000 1.295 72 N CA -0.040 53.145 53.050 0.225 0.000 0.893 72 N CB 0.092 38.652 38.487 0.122 0.000 1.247 72 N HN 0.702 nan 8.380 nan 0.000 0.596 73 G N -0.795 108.085 108.800 0.133 0.000 2.641 73 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 73 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 73 G C 0.616 175.550 174.900 0.058 0.000 1.315 73 G CA 0.468 45.618 45.100 0.084 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.628 118.974 119.600 0.002 0.000 2.159 74 M HA -0.110 4.370 4.480 0.000 0.000 0.263 74 M C 2.809 179.089 176.300 -0.034 0.000 1.063 74 M CA 2.049 57.329 55.300 -0.033 0.000 1.110 74 M CB -0.588 31.969 32.600 -0.073 0.000 1.374 74 M HN 0.393 nan 8.290 nan 0.000 0.411 75 V N 0.399 120.311 119.914 -0.003 0.000 2.287 75 V HA -0.237 3.884 4.120 0.000 0.000 0.248 75 V C 2.587 178.608 176.094 -0.122 0.000 1.053 75 V CA 2.278 64.512 62.300 -0.110 0.000 1.027 75 V CB -1.707 30.074 31.823 -0.070 0.000 0.646 75 V HN 0.643 nan 8.190 nan 0.000 0.447 76 G N -0.562 108.287 108.800 0.082 0.000 2.418 76 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 76 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 76 G C 1.429 176.398 174.900 0.116 0.000 1.158 76 G CA 0.815 46.021 45.100 0.177 0.000 0.771 76 G HN 0.589 nan 8.290 nan 0.000 0.545 77 E N 0.089 120.331 120.200 0.070 0.000 2.153 77 E HA -0.052 4.298 4.350 0.000 0.000 0.194 77 E C 2.518 179.099 176.600 -0.033 0.000 0.988 77 E CA 0.480 56.907 56.400 0.044 0.000 0.811 77 E CB -0.134 29.571 29.700 0.008 0.000 0.746 77 E HN 0.436 nan 8.360 nan 0.000 0.466 78 L N 0.279 121.433 121.223 -0.116 0.000 2.068 78 L HA -0.107 4.233 4.340 0.000 0.000 0.204 78 L C 2.518 179.243 176.870 -0.242 0.000 1.076 78 L CA 0.479 55.212 54.840 -0.177 0.000 0.753 78 L CB -0.385 41.535 42.059 -0.232 0.000 0.910 78 L HN -0.006 nan 8.230 nan 0.000 0.439 79 V N -0.774 118.913 119.914 -0.378 0.000 2.332 79 V HA -0.302 3.818 4.120 0.000 0.000 0.248 79 V C 1.771 177.530 176.094 -0.559 0.000 1.055 79 V CA 1.816 63.770 62.300 -0.575 0.000 1.038 79 V CB -0.654 30.633 31.823 -0.893 0.000 0.651 79 V HN 0.369 nan 8.190 nan 0.000 0.450 80 Y N 0.315 120.595 120.300 -0.034 0.000 2.470 80 Y HA 0.465 5.015 4.550 0.000 0.000 0.284 80 Y C 1.794 177.679 175.900 -0.025 0.000 1.188 80 Y CA -0.078 58.014 58.100 -0.014 0.000 1.269 80 Y CB -0.425 38.041 38.460 0.010 0.000 1.094 80 Y HN 0.310 nan 8.280 nan 0.000 0.518 81 G N 0.360 109.168 108.800 0.014 0.000 2.198 81 G HA2 -0.316 3.645 3.960 0.000 0.000 0.260 81 G HA3 -0.316 3.645 3.960 0.000 0.000 0.260 81 G C 1.236 176.144 174.900 0.014 0.000 1.025 81 G CA 0.447 45.547 45.100 -0.001 0.000 0.769 81 G HN 0.242 nan 8.290 nan 0.000 0.507 82 K N -0.498 119.920 120.400 0.030 0.000 2.400 82 K HA 0.536 4.856 4.320 0.000 0.000 0.194 82 K C 1.152 177.749 176.600 -0.004 0.000 1.033 82 K CA 1.166 57.468 56.287 0.024 0.000 1.021 82 K CB 0.419 32.947 32.500 0.047 0.000 0.808 82 K HN 1.156 nan 8.250 nan 0.000 0.505 83 A N 0.509 123.314 122.820 -0.026 0.000 2.556 83 A HA 0.461 4.782 4.320 0.000 0.000 0.294 83 A C -0.493 177.048 177.584 -0.071 0.000 1.091 83 A CA -0.636 51.374 52.037 -0.045 0.000 0.704 83 A CB 1.200 20.170 19.000 -0.050 0.000 1.300 83 A HN -0.082 nan 8.150 nan 0.000 0.406 84 D N -0.063 120.288 120.400 -0.082 0.000 2.338 84 D HA 0.211 4.851 4.640 0.000 0.000 0.208 84 D C 0.109 176.330 176.300 -0.133 0.000 0.997 84 D CA 1.188 55.120 54.000 -0.113 0.000 0.880 84 D CB 0.798 41.517 40.800 -0.135 0.000 0.980 84 D HN 0.486 nan 8.370 nan 0.000 0.509 85 I N -0.326 120.174 120.570 -0.116 0.000 2.828 85 I HA 0.428 4.598 4.170 0.000 0.000 0.295 85 I C -2.074 173.991 176.117 -0.086 0.000 1.459 85 I CA -0.806 60.427 61.300 -0.112 0.000 1.015 85 I CB 2.095 40.025 38.000 -0.116 0.000 1.345 85 I HN -0.198 nan 8.210 nan 0.000 0.449 86 A N 7.893 130.663 122.820 -0.084 0.000 2.287 86 A HA 0.797 5.117 4.320 0.000 0.000 0.317 86 A C -1.033 176.537 177.584 -0.023 0.000 1.220 86 A CA -0.438 51.561 52.037 -0.063 0.000 0.835 86 A CB 0.696 19.651 19.000 -0.075 0.000 1.180 86 A HN 0.567 nan 8.150 nan 0.000 0.500 87 I N 2.565 123.114 120.570 -0.035 0.000 2.464 87 I HA 0.599 4.769 4.170 0.000 0.000 0.277 87 I C 0.208 176.302 176.117 -0.039 0.000 1.040 87 I CA 0.076 61.354 61.300 -0.037 0.000 1.153 87 I CB 1.163 39.111 38.000 -0.086 0.000 1.274 87 I HN 0.810 nan 8.210 nan 0.000 0.469 88 A N 7.594 130.425 122.820 0.017 0.000 2.540 88 A HA 0.689 5.009 4.320 0.000 0.000 0.291 88 A C -2.788 174.725 177.584 -0.120 0.000 1.083 88 A CA -0.880 51.118 52.037 -0.066 0.000 0.650 88 A CB 1.265 20.193 19.000 -0.120 0.000 1.292 88 A HN 0.343 nan 8.150 nan 0.000 0.435 89 P HA 0.267 nan 4.420 nan 0.000 0.226 89 P C -0.762 176.053 177.300 -0.808 0.000 1.783 89 P CA 0.181 62.478 63.100 -1.339 0.000 0.980 89 P CB -0.443 30.214 31.700 -1.738 0.000 1.967 90 L N 1.834 122.907 121.223 -0.250 0.000 2.260 90 L HA 0.325 4.666 4.340 0.000 0.000 0.289 90 L C 0.094 177.046 176.870 0.136 0.000 1.057 90 L CA 0.139 55.046 54.840 0.111 0.000 0.811 90 L CB 0.786 43.005 42.059 0.267 0.000 1.184 90 L HN -0.061 nan 8.230 nan 0.000 0.429 91 T N 6.395 121.014 114.554 0.109 0.000 2.870 91 T HA 0.336 4.686 4.350 0.000 0.000 0.300 91 T C 0.539 175.057 174.700 -0.303 0.000 0.989 91 T CA -0.000 62.101 62.100 0.002 0.000 1.139 91 T CB 0.093 68.947 68.868 -0.025 0.000 0.920 91 T HN 0.409 nan 8.240 nan 0.000 0.537 92 I N 4.491 124.704 120.570 -0.596 0.000 2.436 92 I HA 0.215 4.386 4.170 0.000 0.000 0.289 92 I C 1.086 176.910 176.117 -0.489 0.000 1.083 92 I CA -0.026 60.639 61.300 -1.059 0.000 1.372 92 I CB 0.112 37.609 38.000 -0.840 0.000 1.408 92 I HN 0.722 nan 8.210 nan 0.000 0.516 93 T N 2.736 117.096 114.554 -0.323 0.000 2.883 93 T HA 0.321 4.672 4.350 0.000 0.000 0.296 93 T C 0.462 175.160 174.700 -0.003 0.000 1.117 93 T CA -0.884 61.157 62.100 -0.098 0.000 1.006 93 T CB 1.828 70.692 68.868 -0.007 0.000 1.191 93 T HN 0.344 nan 8.240 nan 0.000 0.508 94 L N 2.480 123.710 121.223 0.011 0.000 1.989 94 L HA -0.026 4.314 4.340 0.000 0.000 0.211 94 L C 2.733 179.655 176.870 0.087 0.000 1.071 94 L CA 2.659 57.522 54.840 0.038 0.000 0.749 94 L CB -0.968 41.104 42.059 0.022 0.000 0.890 94 L HN 0.796 nan 8.230 nan 0.000 0.431 95 V N -2.485 117.505 119.914 0.126 0.000 2.490 95 V HA -0.232 3.888 4.120 0.000 0.000 0.250 95 V C 2.549 178.782 176.094 0.231 0.000 1.061 95 V CA 1.929 64.363 62.300 0.222 0.000 1.064 95 V CB -1.083 30.920 31.823 0.300 0.000 0.670 95 V HN 0.475 nan 8.190 nan 0.000 0.461 96 R N 0.258 120.865 120.500 0.177 0.000 2.075 96 R HA -0.030 4.310 4.340 0.000 0.000 0.226 96 R C 2.401 178.725 176.300 0.040 0.000 1.114 96 R CA 1.324 57.445 56.100 0.036 0.000 0.972 96 R CB -0.333 30.134 30.300 0.278 0.000 0.869 96 R HN 0.559 nan 8.270 nan 0.000 0.437 97 E N 1.357 121.673 120.200 0.193 0.000 2.265 97 E HA -0.183 4.167 4.350 0.000 0.000 0.196 97 E C 1.196 177.811 176.600 0.024 0.000 0.996 97 E CA 1.260 57.757 56.400 0.162 0.000 0.832 97 E CB 0.108 29.901 29.700 0.154 0.000 0.756 97 E HN 0.319 nan 8.360 nan 0.000 0.491 98 E N -0.926 119.280 120.200 0.010 0.000 2.274 98 E HA -0.091 4.259 4.350 0.000 0.000 0.194 98 E C 1.704 178.260 176.600 -0.073 0.000 0.996 98 E CA 1.153 57.550 56.400 -0.005 0.000 0.840 98 E CB 0.365 30.095 29.700 0.050 0.000 0.772 98 E HN 0.375 nan 8.360 nan 0.000 0.491 99 V N -1.680 118.120 119.914 -0.189 0.000 3.572 99 V HA 0.275 4.395 4.120 0.000 0.000 0.260 99 V C 0.745 176.626 176.094 -0.355 0.000 1.324 99 V CA -0.297 61.816 62.300 -0.311 0.000 1.068 99 V CB -0.197 31.280 31.823 -0.577 0.000 0.837 99 V HN 0.116 nan 8.190 nan 0.000 0.450 100 I N -2.725 117.632 120.570 -0.356 0.000 3.174 100 I HA 0.754 4.925 4.170 0.000 0.000 0.313 100 I C -1.607 174.312 176.117 -0.331 0.000 1.155 100 I CA -0.815 60.254 61.300 -0.385 0.000 0.977 100 I CB 2.242 39.921 38.000 -0.536 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.771 121.972 120.400 -0.331 0.000 2.163 101 D HA 0.582 5.222 4.640 0.000 0.000 0.248 101 D C -1.350 174.762 176.300 -0.313 0.000 1.035 101 D CA 0.256 54.130 54.000 -0.210 0.000 0.872 101 D CB 1.934 42.661 40.800 -0.122 0.000 1.183 101 D HN 0.302 nan 8.370 nan 0.000 0.445 102 F N 0.388 120.319 119.950 -0.032 0.000 2.532 102 F HA 0.264 4.791 4.527 0.000 0.000 0.321 102 F C 1.005 176.813 175.800 0.013 0.000 1.089 102 F CA -0.799 57.198 58.000 -0.005 0.000 0.926 102 F CB 1.575 40.569 39.000 -0.010 0.000 1.168 102 F HN 0.143 nan 8.300 nan 0.000 0.459 103 S N 2.039 117.897 115.700 0.263 0.000 2.634 103 S HA 0.424 4.895 4.470 0.000 0.000 0.261 103 S C -0.117 174.578 174.600 0.159 0.000 1.271 103 S CA -1.032 57.273 58.200 0.175 0.000 0.985 103 S CB 0.623 63.931 63.200 0.181 0.000 0.968 103 S HN 0.379 nan 8.310 nan 0.000 0.568 104 K N 1.999 122.462 120.400 0.106 0.000 2.380 104 K HA 0.255 4.576 4.320 0.000 0.000 0.267 104 K C -2.290 174.356 176.600 0.076 0.000 0.990 104 K CA -1.795 54.529 56.287 0.062 0.000 0.946 104 K CB -0.408 32.120 32.500 0.045 0.000 0.937 104 K HN 0.543 nan 8.250 nan 0.000 0.491 105 P HA -0.060 nan 4.420 nan 0.000 0.266 105 P C 0.097 177.417 177.300 0.033 0.000 1.195 105 P CA 0.246 63.302 63.100 -0.074 0.000 0.768 105 P CB 0.124 31.720 31.700 -0.174 0.000 0.838 106 F N 0.662 120.666 119.950 0.089 0.000 2.721 106 F HA 0.538 5.065 4.527 0.000 0.000 0.301 106 F C 0.527 176.403 175.800 0.128 0.000 1.096 106 F CA -0.513 57.564 58.000 0.128 0.000 1.308 106 F CB 0.218 39.336 39.000 0.197 0.000 1.086 106 F HN 0.107 nan 8.300 nan 0.000 0.587 107 M N 0.599 120.062 119.600 -0.228 0.000 2.365 107 M HA 0.469 4.949 4.480 0.000 0.000 0.288 107 M C -1.593 174.471 176.300 -0.393 0.000 1.152 107 M CA -0.295 54.875 55.300 -0.216 0.000 0.948 107 M CB 2.159 34.667 32.600 -0.154 0.000 1.729 107 M HN -0.103 nan 8.290 nan 0.000 0.487 108 S N 5.318 120.837 115.700 -0.301 0.000 2.475 108 S HA 0.888 5.358 4.470 0.000 0.000 0.298 108 S C -0.993 173.400 174.600 -0.345 0.000 1.119 108 S CA -0.802 57.209 58.200 -0.315 0.000 1.085 108 S CB 1.388 64.470 63.200 -0.198 0.000 1.028 108 S HN 0.576 nan 8.310 nan 0.000 0.489 109 L N -0.187 120.802 121.223 -0.390 0.000 2.828 109 L HA 1.043 5.384 4.340 0.000 0.000 0.264 109 L C -0.395 176.297 176.870 -0.297 0.000 1.106 109 L CA -0.795 53.843 54.840 -0.338 0.000 0.955 109 L CB 0.874 42.670 42.059 -0.437 0.000 1.558 109 L HN 0.777 nan 8.230 nan 0.000 0.386 110 G N -0.324 108.326 108.800 -0.250 0.000 2.677 110 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 110 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 110 G C -1.351 173.395 174.900 -0.256 0.000 1.435 110 G CA -0.824 44.117 45.100 -0.266 0.000 0.826 110 G HN 0.629 nan 8.290 nan 0.000 0.491 111 I N 1.596 121.949 120.570 -0.361 0.000 2.648 111 I HA 0.318 4.488 4.170 0.000 0.000 0.284 111 I C 0.902 176.891 176.117 -0.213 0.000 1.153 111 I CA 0.356 61.457 61.300 -0.332 0.000 1.426 111 I CB 1.102 38.761 38.000 -0.568 0.000 1.381 111 I HN 0.605 nan 8.210 nan 0.000 0.571 112 S N 6.266 121.893 115.700 -0.123 0.000 2.697 112 S HA 0.713 5.183 4.470 0.000 0.000 0.289 112 S C -0.747 173.829 174.600 -0.040 0.000 1.149 112 S CA -0.975 57.188 58.200 -0.062 0.000 0.850 112 S CB 1.848 65.032 63.200 -0.026 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.491 113 I N 1.454 122.015 120.570 -0.015 0.000 2.378 113 I HA 0.408 4.578 4.170 0.000 0.000 0.291 113 I C -0.400 175.726 176.117 0.015 0.000 0.992 113 I CA -0.502 60.788 61.300 -0.016 0.000 1.154 113 I CB 1.737 39.723 38.000 -0.024 0.000 1.315 113 I HN 0.619 nan 8.210 nan 0.000 0.448 114 M N 8.528 128.150 119.600 0.037 0.000 2.227 114 M HA 0.615 5.095 4.480 0.000 0.000 0.335 114 M C -1.124 175.218 176.300 0.070 0.000 1.053 114 M CA -0.536 54.816 55.300 0.087 0.000 0.973 114 M CB 1.358 34.063 32.600 0.175 0.000 1.623 114 M HN 0.617 nan 8.290 nan 0.000 0.434 115 I N 0.958 121.563 120.570 0.058 0.000 2.957 115 I HA 0.607 4.777 4.170 0.000 0.000 0.310 115 I C -1.070 175.084 176.117 0.061 0.000 1.063 115 I CA -1.125 60.203 61.300 0.047 0.000 1.033 115 I CB 1.966 39.980 38.000 0.024 0.000 1.230 115 I HN 0.692 nan 8.210 nan 0.000 0.447 116 K N 2.935 123.372 120.400 0.063 0.000 2.249 116 K HA 0.282 4.602 4.320 0.000 0.000 0.280 116 K C -0.389 176.237 176.600 0.044 0.000 1.033 116 K CA -0.478 55.845 56.287 0.059 0.000 0.946 116 K CB 0.822 33.361 32.500 0.065 0.000 1.005 116 K HN 0.578 nan 8.250 nan 0.000 0.469 117 K N 1.839 122.262 120.400 0.038 0.000 2.530 117 K HA -0.092 4.228 4.320 0.000 0.000 0.280 117 K C 0.778 177.394 176.600 0.026 0.000 1.004 117 K CA 1.327 57.632 56.287 0.030 0.000 1.071 117 K CB 0.150 32.667 32.500 0.027 0.000 0.876 117 K HN 0.973 nan 8.250 nan 0.000 0.487 118 G N 1.720 110.534 108.800 0.022 0.000 2.213 118 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 118 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 118 G C 0.283 175.193 174.900 0.017 0.000 0.991 118 G CA 0.288 45.399 45.100 0.019 0.000 0.629 118 G HN 0.761 nan 8.290 nan 0.000 0.517 119 T N 0.073 114.639 114.554 0.020 0.000 2.901 119 T HA 0.524 4.874 4.350 0.000 0.000 0.301 119 T C -1.685 173.019 174.700 0.007 0.000 1.012 119 T CA -0.766 61.345 62.100 0.017 0.000 1.135 119 T CB 1.429 70.310 68.868 0.022 0.000 0.936 119 T HN 0.019 nan 8.240 nan 0.000 0.539 120 P HA 0.298 nan 4.420 nan 0.000 0.237 120 P C -0.926 176.365 177.300 -0.014 0.000 1.701 120 P CA -0.001 63.096 63.100 -0.004 0.000 0.955 120 P CB -0.478 31.221 31.700 -0.003 0.000 1.937 121 I N 1.560 122.120 120.570 -0.016 0.000 2.571 121 I HA 0.133 4.304 4.170 0.000 0.000 0.289 121 I C 1.006 177.110 176.117 -0.021 0.000 1.115 121 I CA -0.610 60.672 61.300 -0.030 0.000 1.045 121 I CB 2.366 40.337 38.000 -0.049 0.000 1.238 121 I HN 0.158 nan 8.210 nan 0.000 0.424 122 E N 3.495 123.683 120.200 -0.021 0.000 2.572 122 E HA 0.237 4.587 4.350 0.000 0.000 0.220 122 E C -0.024 176.572 176.600 -0.008 0.000 0.945 122 E CA -0.133 56.261 56.400 -0.010 0.000 1.070 122 E CB 0.976 30.673 29.700 -0.006 0.000 1.090 122 E HN 0.513 nan 8.360 nan 0.000 0.506 123 S N -1.032 114.658 115.700 -0.017 0.000 2.611 123 S HA 0.623 5.093 4.470 0.000 0.000 0.268 123 S C 0.729 175.322 174.600 -0.012 0.000 1.156 123 S CA -0.449 57.750 58.200 -0.001 0.000 0.817 123 S CB 1.012 64.218 63.200 0.010 0.000 1.122 123 S HN 0.088 nan 8.310 nan 0.000 0.466 124 A N 0.727 123.574 122.820 0.046 0.000 1.902 124 A HA -0.047 4.273 4.320 0.000 0.000 0.217 124 A C 1.932 179.529 177.584 0.023 0.000 1.181 124 A CA 1.997 54.079 52.037 0.076 0.000 0.623 124 A CB -1.266 17.929 19.000 0.325 0.000 0.818 124 A HN 0.985 nan 8.150 nan 0.000 0.443 125 E N -0.195 120.020 120.200 0.024 0.000 2.118 125 E HA -0.261 4.089 4.350 0.000 0.000 0.195 125 E C 1.243 177.821 176.600 -0.036 0.000 0.992 125 E CA 1.486 57.880 56.400 -0.010 0.000 0.804 125 E CB -0.135 29.555 29.700 -0.018 0.000 0.741 125 E HN 0.539 nan 8.360 nan 0.000 0.458 126 D N 0.286 120.658 120.400 -0.048 0.000 2.117 126 D HA -0.150 4.490 4.640 0.000 0.000 0.197 126 D C 2.031 178.265 176.300 -0.109 0.000 0.987 126 D CA 0.812 54.774 54.000 -0.063 0.000 0.829 126 D CB -0.159 40.608 40.800 -0.054 0.000 0.961 126 D HN 0.266 nan 8.370 nan 0.000 0.460 127 L N 0.813 121.920 121.223 -0.193 0.000 2.056 127 L HA -0.144 4.196 4.340 0.000 0.000 0.207 127 L C 2.437 179.139 176.870 -0.280 0.000 1.078 127 L CA 1.338 55.953 54.840 -0.376 0.000 0.749 127 L CB -0.512 41.062 42.059 -0.808 0.000 0.901 127 L HN 0.067 nan 8.230 nan 0.000 0.433 128 S N -0.753 114.850 115.700 -0.161 0.000 2.474 128 S HA -0.147 4.323 4.470 0.000 0.000 0.235 128 S C 1.619 176.214 174.600 -0.009 0.000 0.997 128 S CA 0.752 58.950 58.200 -0.004 0.000 0.949 128 S CB -0.261 62.975 63.200 0.060 0.000 0.766 128 S HN 0.392 nan 8.310 nan 0.000 0.517 129 K N 0.084 120.462 120.400 -0.037 0.000 2.387 129 K HA 0.307 4.627 4.320 0.000 0.000 0.198 129 K C 0.319 176.898 176.600 -0.035 0.000 1.022 129 K CA -0.048 56.222 56.287 -0.027 0.000 1.128 129 K CB 0.294 32.779 32.500 -0.025 0.000 0.853 129 K HN 0.360 nan 8.250 nan 0.000 0.523 130 Q N -0.710 119.060 119.800 -0.049 0.000 2.553 130 Q HA 0.210 4.551 4.340 0.000 0.000 0.293 130 Q C 0.022 175.974 176.000 -0.080 0.000 1.038 130 Q CA -0.421 55.353 55.803 -0.049 0.000 0.777 130 Q CB 1.844 30.558 28.738 -0.040 0.000 1.487 130 Q HN 0.049 nan 8.270 nan 0.000 0.426 131 T N -2.890 111.622 114.554 -0.070 0.000 3.009 131 T HA 0.108 4.458 4.350 0.000 0.000 0.267 131 T C 0.770 175.447 174.700 -0.039 0.000 0.942 131 T CA 0.502 62.540 62.100 -0.104 0.000 0.883 131 T CB -0.054 68.772 68.868 -0.070 0.000 1.192 131 T HN 0.703 nan 8.240 nan 0.000 0.524 132 E N 1.778 121.971 120.200 -0.012 0.000 2.150 132 E HA 0.035 4.386 4.350 0.000 0.000 0.193 132 E C 0.443 177.066 176.600 0.039 0.000 0.985 132 E CA 0.551 56.960 56.400 0.014 0.000 0.814 132 E CB -0.343 29.364 29.700 0.012 0.000 0.752 132 E HN 0.544 nan 8.360 nan 0.000 0.466 133 I N 2.076 122.671 120.570 0.042 0.000 2.306 133 I HA 0.314 4.485 4.170 0.000 0.000 0.288 133 I C 0.037 176.252 176.117 0.163 0.000 1.036 133 I CA -0.851 60.502 61.300 0.089 0.000 1.221 133 I CB 1.322 39.356 38.000 0.057 0.000 1.385 133 I HN 0.123 nan 8.210 nan 0.000 0.472 134 A N 7.131 130.075 122.820 0.207 0.000 2.332 134 A HA 0.679 5.000 4.320 0.000 0.000 0.258 134 A C -0.898 176.851 177.584 0.274 0.000 1.087 134 A CA 0.039 52.239 52.037 0.271 0.000 0.802 134 A CB 0.400 19.593 19.000 0.322 0.000 1.042 134 A HN 0.697 nan 8.150 nan 0.000 0.489 135 Y N -2.016 118.359 120.300 0.125 0.000 2.552 135 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 135 Y C 0.007 175.878 175.900 -0.047 0.000 1.094 135 Y CA -0.609 57.376 58.100 -0.191 0.000 1.028 135 Y CB 0.678 39.041 38.460 -0.163 0.000 1.321 135 Y HN 1.071 nan 8.280 nan 0.000 0.456 136 G N 0.074 108.893 108.800 0.032 0.000 2.782 136 G HA2 0.700 4.660 3.960 0.000 0.000 0.304 136 G HA3 0.700 4.660 3.960 0.000 0.000 0.304 136 G C -1.225 173.799 174.900 0.207 0.000 1.315 136 G CA -0.430 44.696 45.100 0.042 0.000 0.791 136 G HN 1.249 nan 8.290 nan 0.000 0.519 137 T N -2.692 112.113 114.554 0.418 0.000 2.812 137 T HA 0.635 4.985 4.350 0.000 0.000 0.294 137 T C -0.840 174.217 174.700 0.594 0.000 1.159 137 T CA -0.608 61.723 62.100 0.385 0.000 1.008 137 T CB 1.528 70.618 68.868 0.370 0.000 1.289 137 T HN 1.003 nan 8.240 nan 0.000 0.514 138 L N 1.314 122.789 121.223 0.421 0.000 2.452 138 L HA 0.507 4.847 4.340 0.000 0.000 0.267 138 L C -0.260 176.769 176.870 0.264 0.000 1.188 138 L CA 0.317 55.390 54.840 0.388 0.000 0.821 138 L CB 0.029 42.263 42.059 0.292 0.000 1.102 138 L HN 0.700 nan 8.230 nan 0.000 0.470 139 D N 1.189 121.714 120.400 0.208 0.000 2.294 139 D HA 0.321 4.961 4.640 0.000 0.000 0.250 139 D C 0.146 176.503 176.300 0.096 0.000 1.058 139 D CA 0.391 54.441 54.000 0.083 0.000 0.950 139 D CB 1.307 42.151 40.800 0.072 0.000 1.158 139 D HN 0.656 nan 8.370 nan 0.000 0.453 140 S N -0.582 115.143 115.700 0.042 0.000 3.614 140 S HA -0.077 4.394 4.470 0.000 0.000 0.360 140 S C 0.363 175.041 174.600 0.131 0.000 1.023 140 S CA 0.677 58.922 58.200 0.075 0.000 1.114 140 S CB -1.384 61.874 63.200 0.097 0.000 0.907 140 S HN 0.725 nan 8.310 nan 0.000 0.470 141 G N 0.489 109.346 108.800 0.095 0.000 2.949 141 G HA2 0.655 4.615 3.960 0.000 0.000 0.285 141 G HA3 0.655 4.615 3.960 0.000 0.000 0.285 141 G C 0.572 175.504 174.900 0.053 0.000 1.395 141 G CA 0.025 45.176 45.100 0.086 0.000 0.901 141 G HN 0.658 nan 8.290 nan 0.000 0.519 142 S N -1.291 114.421 115.700 0.020 0.000 2.428 142 S HA -0.083 4.388 4.470 0.000 0.000 0.230 142 S C 1.988 176.596 174.600 0.013 0.000 1.014 142 S CA 2.067 60.274 58.200 0.011 0.000 0.957 142 S CB -0.401 62.783 63.200 -0.026 0.000 0.784 142 S HN 0.447 nan 8.310 nan 0.000 0.499 143 T N 2.128 116.689 114.554 0.011 0.000 2.777 143 T HA 0.011 4.361 4.350 0.000 0.000 0.266 143 T C 1.750 176.602 174.700 0.254 0.000 1.040 143 T CA 1.465 63.608 62.100 0.072 0.000 1.141 143 T CB -0.251 68.650 68.868 0.055 0.000 0.868 143 T HN 0.532 nan 8.240 nan 0.000 0.444 144 K N 0.828 121.346 120.400 0.198 0.000 2.057 144 K HA -0.153 4.167 4.320 0.000 0.000 0.206 144 K C 2.343 178.951 176.600 0.014 0.000 1.050 144 K CA 1.451 57.863 56.287 0.209 0.000 0.935 144 K CB -0.052 32.485 32.500 0.062 0.000 0.715 144 K HN 0.139 nan 8.250 nan 0.000 0.439 145 E N 0.350 120.532 120.200 -0.030 0.000 2.118 145 E HA -0.216 4.135 4.350 0.000 0.000 0.195 145 E C 1.644 178.145 176.600 -0.165 0.000 0.992 145 E CA 1.330 57.655 56.400 -0.126 0.000 0.804 145 E CB -0.413 29.258 29.700 -0.048 0.000 0.741 145 E HN 0.365 nan 8.360 nan 0.000 0.458 146 F N -0.118 119.695 119.950 -0.229 0.000 2.065 146 F HA -0.218 4.309 4.527 0.000 0.000 0.298 146 F C 1.737 177.284 175.800 -0.422 0.000 1.112 146 F CA 1.855 59.642 58.000 -0.354 0.000 1.212 146 F CB -0.550 38.154 39.000 -0.494 0.000 0.975 146 F HN 0.075 nan 8.300 nan 0.000 0.476 147 F N 0.368 120.205 119.950 -0.189 0.000 2.234 147 F HA -0.045 4.482 4.527 0.001 0.000 0.299 147 F C 2.671 178.047 175.800 -0.707 0.000 1.087 147 F CA 1.551 59.411 58.000 -0.234 0.000 1.340 147 F CB -0.795 38.348 39.000 0.238 0.000 1.031 147 F HN -0.084 nan 8.300 nan 0.000 0.500 148 R N 0.458 120.318 120.500 -1.066 0.000 2.092 148 R HA -0.121 4.219 4.340 0.000 0.000 0.231 148 R C 1.663 177.507 176.300 -0.759 0.000 1.119 148 R CA 1.174 56.266 56.100 -1.681 0.000 0.970 148 R CB -0.058 29.495 30.300 -1.246 0.000 0.864 148 R HN 0.012 nan 8.270 nan 0.000 0.440 149 R N 0.275 120.467 120.500 -0.513 0.000 2.552 149 R HA 0.185 4.525 4.340 0.000 0.000 0.314 149 R C -0.840 175.265 176.300 -0.324 0.000 1.041 149 R CA -0.058 55.844 56.100 -0.329 0.000 1.076 149 R CB 0.267 30.417 30.300 -0.250 0.000 1.290 149 R HN -0.002 nan 8.270 nan 0.000 0.563 150 S N 0.140 115.617 115.700 -0.372 0.000 2.475 150 S HA 0.182 4.653 4.470 0.000 0.000 0.281 150 S C 0.677 175.214 174.600 -0.105 0.000 1.198 150 S CA -0.703 57.309 58.200 -0.314 0.000 1.063 150 S CB 0.700 63.654 63.200 -0.409 0.000 0.972 150 S HN 0.497 nan 8.310 nan 0.000 0.486 151 K N 4.629 124.981 120.400 -0.079 0.000 2.358 151 K HA 0.277 4.597 4.320 0.000 0.000 0.197 151 K C 0.759 177.346 176.600 -0.020 0.000 1.025 151 K CA -0.349 55.920 56.287 -0.030 0.000 1.104 151 K CB 0.124 32.604 32.500 -0.034 0.000 0.855 151 K HN 0.543 nan 8.250 nan 0.000 0.531 152 I N 2.286 122.839 120.570 -0.029 0.000 2.471 152 I HA 0.102 4.272 4.170 0.000 0.000 0.286 152 I C 1.194 177.249 176.117 -0.104 0.000 1.079 152 I CA 0.289 61.538 61.300 -0.085 0.000 1.398 152 I CB 0.717 38.630 38.000 -0.145 0.000 1.403 152 I HN 0.303 nan 8.210 nan 0.000 0.530 153 A N 7.510 130.276 122.820 -0.090 0.000 1.887 153 A HA -0.270 4.050 4.320 0.000 0.000 0.225 153 A C 2.050 179.606 177.584 -0.047 0.000 1.464 153 A CA 3.162 55.166 52.037 -0.055 0.000 0.717 153 A CB -1.337 17.625 19.000 -0.064 0.000 0.848 153 A HN 0.724 nan 8.150 nan 0.000 0.477 154 V N -1.088 118.728 119.914 -0.164 0.000 2.252 154 V HA -0.304 3.817 4.120 0.000 0.000 0.249 154 V C 2.407 178.580 176.094 0.132 0.000 1.056 154 V CA 2.527 64.763 62.300 -0.108 0.000 1.022 154 V CB -1.137 30.517 31.823 -0.281 0.000 0.641 154 V HN 0.563 nan 8.190 nan 0.000 0.445 155 F N 0.172 120.245 119.950 0.205 0.000 2.234 155 F HA -0.080 4.447 4.527 0.000 0.000 0.299 155 F C 2.364 178.377 175.800 0.355 0.000 1.087 155 F CA 1.007 59.213 58.000 0.344 0.000 1.340 155 F CB -1.062 38.021 39.000 0.138 0.000 1.031 155 F HN 0.256 nan 8.300 nan 0.000 0.500 156 D N 0.658 121.271 120.400 0.354 0.000 2.117 156 D HA -0.153 4.487 4.640 0.000 0.000 0.198 156 D C 1.963 178.470 176.300 0.344 0.000 0.982 156 D CA 1.080 55.266 54.000 0.311 0.000 0.828 156 D CB 0.203 41.106 40.800 0.172 0.000 0.967 156 D HN 0.090 nan 8.370 nan 0.000 0.464 157 K N 0.208 120.767 120.400 0.266 0.000 2.097 157 K HA -0.067 4.253 4.320 0.000 0.000 0.205 157 K C 2.333 179.120 176.600 0.312 0.000 1.050 157 K CA 0.502 56.928 56.287 0.232 0.000 0.938 157 K CB -0.420 32.175 32.500 0.159 0.000 0.718 157 K HN 0.351 nan 8.250 nan 0.000 0.442 158 M N -0.627 119.222 119.600 0.415 0.000 2.117 158 M HA -0.166 4.314 4.480 0.000 0.000 0.262 158 M C 2.137 178.706 176.300 0.449 0.000 1.065 158 M CA 1.477 57.085 55.300 0.512 0.000 1.114 158 M CB -0.332 32.604 32.600 0.559 0.000 1.361 158 M HN 0.327 nan 8.290 nan 0.000 0.408 159 W N 1.096 122.572 121.300 0.293 0.000 2.358 159 W HA -0.186 4.475 4.660 0.001 0.000 0.303 159 W C 1.721 178.327 176.519 0.146 0.000 1.208 159 W CA 1.754 59.233 57.345 0.224 0.000 1.274 159 W CB -0.354 29.266 29.460 0.266 0.000 1.138 159 W HN 0.162 nan 8.180 nan 0.000 0.515 160 T N 0.558 115.157 114.554 0.075 0.000 2.699 160 T HA -0.340 4.010 4.350 0.000 0.000 0.268 160 T C 1.344 175.956 174.700 -0.147 0.000 1.036 160 T CA 2.212 64.268 62.100 -0.074 0.000 1.147 160 T CB -0.977 67.936 68.868 0.074 0.000 0.862 160 T HN 0.398 nan 8.240 nan 0.000 0.446 161 Y N 1.465 121.681 120.300 -0.141 0.000 2.163 161 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 161 Y C 2.247 177.944 175.900 -0.339 0.000 1.136 161 Y CA 1.175 59.155 58.100 -0.200 0.000 1.147 161 Y CB -0.471 37.895 38.460 -0.156 0.000 0.987 161 Y HN 0.121 nan 8.280 nan 0.000 0.509 162 M N 0.484 119.616 119.600 -0.780 0.000 2.099 162 M HA -0.136 4.344 4.480 0.000 0.000 0.262 162 M C 2.169 178.000 176.300 -0.781 0.000 1.067 162 M CA 2.152 56.874 55.300 -0.962 0.000 1.124 162 M CB -0.390 31.887 32.600 -0.538 0.000 1.353 162 M HN 0.288 nan 8.290 nan 0.000 0.410 163 R N 0.026 120.030 120.500 -0.827 0.000 2.193 163 R HA 0.020 4.360 4.340 0.000 0.000 0.229 163 R C 1.365 177.435 176.300 -0.384 0.000 1.110 163 R CA 1.750 57.430 56.100 -0.699 0.000 0.988 163 R CB -0.927 28.614 30.300 -1.264 0.000 0.871 163 R HN 0.128 nan 8.270 nan 0.000 0.458 164 S N -0.125 115.328 115.700 -0.412 0.000 2.505 164 S HA 0.407 4.878 4.470 0.000 0.000 0.216 164 S C 0.568 174.992 174.600 -0.293 0.000 1.018 164 S CA -0.065 57.971 58.200 -0.273 0.000 0.911 164 S CB 0.449 63.524 63.200 -0.208 0.000 0.818 164 S HN 0.560 nan 8.310 nan 0.000 0.497 165 A N 2.031 124.559 122.820 -0.486 0.000 2.598 165 A HA 0.202 4.523 4.320 0.000 0.000 0.239 165 A C 0.189 177.601 177.584 -0.286 0.000 1.032 165 A CA 0.628 52.366 52.037 -0.498 0.000 0.760 165 A CB -0.085 18.393 19.000 -0.870 0.000 0.946 165 A HN 0.294 nan 8.150 nan 0.000 0.512 166 E N 2.400 122.490 120.200 -0.184 0.000 2.260 166 E HA 0.603 4.953 4.350 0.000 0.000 0.266 166 E C -2.396 174.154 176.600 -0.083 0.000 0.887 166 E CA -1.297 55.034 56.400 -0.115 0.000 0.777 166 E CB 0.843 30.494 29.700 -0.082 0.000 1.205 166 E HN 0.623 nan 8.360 nan 0.000 0.414 167 P HA 0.159 nan 4.420 nan 0.000 0.272 167 P C -0.731 176.496 177.300 -0.122 0.000 1.254 167 P CA -0.595 62.456 63.100 -0.081 0.000 0.795 167 P CB 0.578 32.237 31.700 -0.068 0.000 1.022 168 S N -0.292 115.350 115.700 -0.097 0.000 2.549 168 S HA 0.064 4.534 4.470 0.000 0.000 0.286 168 S C 0.959 175.450 174.600 -0.181 0.000 1.314 168 S CA -0.398 57.732 58.200 -0.116 0.000 1.062 168 S CB -0.098 63.117 63.200 0.025 0.000 0.865 168 S HN 0.323 nan 8.310 nan 0.000 0.498 169 V N 3.313 122.997 119.914 -0.383 0.000 3.647 169 V HA 0.443 4.564 4.120 0.000 0.000 0.279 169 V C 0.028 175.998 176.094 -0.206 0.000 1.314 169 V CA -0.196 61.931 62.300 -0.289 0.000 1.125 169 V CB -1.225 30.364 31.823 -0.389 0.000 0.907 169 V HN 0.601 nan 8.190 nan 0.000 0.434 170 F N 1.460 121.459 119.950 0.081 0.000 2.378 170 F HA 0.741 5.268 4.527 0.001 0.000 0.325 170 F C 0.289 176.161 175.800 0.119 0.000 1.097 170 F CA -0.853 57.233 58.000 0.143 0.000 1.079 170 F CB 1.644 40.709 39.000 0.108 0.000 1.240 170 F HN 0.036 nan 8.300 nan 0.000 0.519 171 V N 0.022 120.164 119.914 0.380 0.000 2.962 171 V HA 0.631 4.752 4.120 0.000 0.000 0.313 171 V C 0.346 176.560 176.094 0.201 0.000 1.099 171 V CA -1.081 61.345 62.300 0.211 0.000 0.971 171 V CB 1.948 33.843 31.823 0.120 0.000 1.028 171 V HN 0.703 nan 8.190 nan 0.000 0.430 172 R N 1.923 122.501 120.500 0.130 0.000 2.119 172 R HA 0.180 4.520 4.340 0.000 0.000 0.222 172 R C 0.859 177.243 176.300 0.140 0.000 1.088 172 R CA 1.832 58.005 56.100 0.120 0.000 0.984 172 R CB -0.371 29.976 30.300 0.078 0.000 0.884 172 R HN 1.133 nan 8.270 nan 0.000 0.447 173 T N -5.391 109.240 114.554 0.128 0.000 2.883 173 T HA 0.277 4.627 4.350 0.000 0.000 0.301 173 T C 0.661 175.446 174.700 0.142 0.000 1.158 173 T CA -0.443 61.746 62.100 0.147 0.000 1.007 173 T CB 1.592 70.518 68.868 0.097 0.000 1.186 173 T HN -0.048 nan 8.240 nan 0.000 0.499 174 T N 1.466 116.141 114.554 0.202 0.000 2.699 174 T HA -0.110 4.240 4.350 0.000 0.000 0.268 174 T C 2.394 177.129 174.700 0.058 0.000 1.036 174 T CA 1.965 64.193 62.100 0.213 0.000 1.147 174 T CB -0.869 68.161 68.868 0.269 0.000 0.862 174 T HN 0.879 nan 8.240 nan 0.000 0.446 175 A N 1.230 124.090 122.820 0.066 0.000 1.948 175 A HA -0.201 4.120 4.320 0.000 0.000 0.220 175 A C 2.214 179.779 177.584 -0.032 0.000 1.177 175 A CA 2.065 54.118 52.037 0.028 0.000 0.636 175 A CB -0.644 18.380 19.000 0.039 0.000 0.815 175 A HN 0.642 nan 8.150 nan 0.000 0.449 176 E N -0.689 119.485 120.200 -0.043 0.000 2.106 176 E HA -0.109 4.242 4.350 0.000 0.000 0.192 176 E C 2.059 178.549 176.600 -0.183 0.000 0.984 176 E CA 0.963 57.315 56.400 -0.079 0.000 0.806 176 E CB -0.369 29.308 29.700 -0.038 0.000 0.750 176 E HN 0.536 nan 8.360 nan 0.000 0.458 177 G N 0.417 109.002 108.800 -0.359 0.000 2.402 177 G HA2 -0.191 3.770 3.960 0.000 0.000 0.216 177 G HA3 -0.191 3.770 3.960 0.000 0.000 0.216 177 G C 1.639 176.265 174.900 -0.457 0.000 1.162 177 G CA 0.748 45.379 45.100 -0.782 0.000 0.777 177 G HN 0.207 nan 8.290 nan 0.000 0.539 178 V N 1.585 121.335 119.914 -0.273 0.000 2.343 178 V HA -0.117 4.004 4.120 0.000 0.000 0.247 178 V C 3.328 179.415 176.094 -0.011 0.000 1.051 178 V CA 1.975 64.249 62.300 -0.044 0.000 1.036 178 V CB -0.822 31.018 31.823 0.027 0.000 0.654 178 V HN 0.459 nan 8.190 nan 0.000 0.451 179 A N 0.007 122.804 122.820 -0.040 0.000 1.908 179 A HA -0.278 4.042 4.320 0.000 0.000 0.218 179 A C 2.396 179.962 177.584 -0.030 0.000 1.181 179 A CA 2.177 54.199 52.037 -0.026 0.000 0.627 179 A CB -0.586 18.393 19.000 -0.035 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.445 180 R N -0.501 119.954 120.500 -0.075 0.000 2.081 180 R HA -0.097 4.243 4.340 0.000 0.000 0.235 180 R C 1.933 178.262 176.300 0.048 0.000 1.131 180 R CA 1.727 57.753 56.100 -0.124 0.000 0.960 180 R CB -0.402 29.667 30.300 -0.385 0.000 0.856 180 R HN 0.307 nan 8.270 nan 0.000 0.436 181 V N 0.872 120.911 119.914 0.208 0.000 2.295 181 V HA -0.238 3.882 4.120 0.000 0.000 0.246 181 V C 2.396 178.575 176.094 0.141 0.000 1.049 181 V CA 2.007 64.474 62.300 0.278 0.000 1.024 181 V CB -0.501 31.463 31.823 0.235 0.000 0.648 181 V HN 0.381 nan 8.190 nan 0.000 0.447 182 R N 0.696 121.248 120.500 0.087 0.000 2.096 182 R HA -0.157 4.183 4.340 0.000 0.000 0.235 182 R C 2.198 178.523 176.300 0.042 0.000 1.127 182 R CA 1.685 57.819 56.100 0.056 0.000 0.968 182 R CB -0.256 30.066 30.300 0.037 0.000 0.861 182 R HN 0.660 nan 8.270 nan 0.000 0.440 183 K N -0.702 119.715 120.400 0.030 0.000 2.404 183 K HA 0.182 4.502 4.320 0.000 0.000 0.194 183 K C 0.933 177.546 176.600 0.021 0.000 1.023 183 K CA 0.527 56.824 56.287 0.016 0.000 1.094 183 K CB 0.629 33.126 32.500 -0.005 0.000 0.841 183 K HN -0.160 nan 8.250 nan 0.000 0.523 184 S N 1.785 117.513 115.700 0.047 0.000 2.671 184 S HA 0.057 4.527 4.470 0.000 0.000 0.220 184 S C 0.181 174.822 174.600 0.068 0.000 0.951 184 S CA -0.067 58.170 58.200 0.062 0.000 0.932 184 S CB -0.249 63.025 63.200 0.125 0.000 0.777 184 S HN 0.485 nan 8.310 nan 0.000 0.508 185 K N 0.562 120.994 120.400 0.054 0.000 3.020 185 K HA -0.252 4.068 4.320 0.000 0.000 0.266 185 K C 0.709 177.342 176.600 0.055 0.000 1.067 185 K CA 0.582 56.897 56.287 0.046 0.000 0.780 185 K CB -1.700 30.821 32.500 0.035 0.000 1.220 185 K HN 0.634 nan 8.250 nan 0.000 0.483 186 G N -0.048 108.796 108.800 0.074 0.000 2.157 186 G HA2 -0.352 3.609 3.960 0.000 0.000 0.248 186 G HA3 -0.352 3.609 3.960 0.000 0.000 0.248 186 G C 0.261 175.214 174.900 0.087 0.000 0.979 186 G CA 0.722 45.867 45.100 0.074 0.000 0.650 186 G HN 0.596 nan 8.290 nan 0.000 0.529 187 K N -1.120 119.347 120.400 0.112 0.000 2.417 187 K HA 0.453 4.773 4.320 0.000 0.000 0.196 187 K C 0.174 176.903 176.600 0.216 0.000 1.023 187 K CA -0.286 56.076 56.287 0.125 0.000 1.122 187 K CB 0.460 33.020 32.500 0.099 0.000 0.850 187 K HN 0.473 nan 8.250 nan 0.000 0.521 188 Y N 0.627 120.972 120.300 0.075 0.000 2.433 188 Y HA 0.508 5.058 4.550 0.001 0.000 0.337 188 Y C -1.670 174.309 175.900 0.132 0.000 1.026 188 Y CA -1.111 57.053 58.100 0.106 0.000 1.037 188 Y CB 2.017 40.523 38.460 0.078 0.000 1.245 188 Y HN 0.125 nan 8.280 nan 0.000 0.443 189 A N 4.966 127.527 122.820 -0.431 0.000 2.350 189 A HA 0.661 4.981 4.320 0.000 0.000 0.324 189 A C -2.425 174.866 177.584 -0.488 0.000 1.118 189 A CA -0.577 51.294 52.037 -0.277 0.000 0.783 189 A CB 0.895 19.816 19.000 -0.133 0.000 1.236 189 A HN 0.698 nan 8.150 nan 0.000 0.457 190 Y N 1.798 121.918 120.300 -0.299 0.000 2.364 190 Y HA 0.616 5.167 4.550 0.001 0.000 0.340 190 Y C -0.989 174.902 175.900 -0.016 0.000 0.975 190 Y CA -1.212 56.797 58.100 -0.152 0.000 1.089 190 Y CB 1.436 39.936 38.460 0.067 0.000 1.192 190 Y HN 0.561 nan 8.280 nan 0.000 0.454 191 L N 8.191 129.129 121.223 -0.476 0.000 2.257 191 L HA 0.559 4.899 4.340 0.000 0.000 0.290 191 L C -0.617 175.902 176.870 -0.584 0.000 1.044 191 L CA -0.483 54.154 54.840 -0.339 0.000 0.810 191 L CB 0.486 42.491 42.059 -0.091 0.000 1.193 191 L HN 0.656 nan 8.230 nan 0.000 0.425 192 L N -0.045 120.966 121.223 -0.353 0.000 2.502 192 L HA 0.639 4.979 4.340 0.000 0.000 0.253 192 L C -0.863 175.954 176.870 -0.088 0.000 1.070 192 L CA -1.103 53.594 54.840 -0.237 0.000 0.871 192 L CB 1.958 43.941 42.059 -0.126 0.000 1.487 192 L HN 0.350 nan 8.230 nan 0.000 0.408 193 E N 0.646 120.827 120.200 -0.031 0.000 2.373 193 E HA 0.090 4.440 4.350 0.000 0.000 0.267 193 E C 0.928 177.558 176.600 0.049 0.000 1.032 193 E CA 0.407 56.793 56.400 -0.023 0.000 0.889 193 E CB 1.389 31.096 29.700 0.012 0.000 0.984 193 E HN 0.761 nan 8.360 nan 0.000 0.425 194 S N 1.963 117.664 115.700 0.002 0.000 2.392 194 S HA -0.305 4.166 4.470 0.000 0.000 0.232 194 S C 1.989 176.682 174.600 0.155 0.000 1.041 194 S CA 2.032 60.262 58.200 0.050 0.000 1.026 194 S CB -1.041 62.153 63.200 -0.012 0.000 0.845 194 S HN 0.754 nan 8.310 nan 0.000 0.465 195 T N 0.805 115.463 114.554 0.173 0.000 2.635 195 T HA -0.116 4.234 4.350 0.000 0.000 0.267 195 T C 1.891 176.943 174.700 0.587 0.000 1.040 195 T CA 1.682 63.997 62.100 0.358 0.000 1.156 195 T CB -0.582 68.546 68.868 0.433 0.000 0.863 195 T HN 0.253 nan 8.240 nan 0.000 0.430 196 M N 1.711 121.580 119.600 0.450 0.000 2.132 196 M HA 0.050 4.530 4.480 0.000 0.000 0.263 196 M C 2.395 178.901 176.300 0.343 0.000 1.065 196 M CA 1.074 56.612 55.300 0.397 0.000 1.122 196 M CB -1.664 31.134 32.600 0.330 0.000 1.365 196 M HN 0.306 nan 8.290 nan 0.000 0.411 197 N N 1.087 119.950 118.700 0.272 0.000 2.043 197 N HA -0.185 4.556 4.740 0.000 0.000 0.193 197 N C 1.514 177.161 175.510 0.227 0.000 1.037 197 N CA 1.692 54.870 53.050 0.215 0.000 0.851 197 N CB -0.118 38.460 38.487 0.151 0.000 1.027 197 N HN 0.439 nan 8.380 nan 0.000 0.422 198 E N -1.282 119.091 120.200 0.289 0.000 2.153 198 E HA -0.206 4.145 4.350 0.000 0.000 0.194 198 E C 1.648 178.459 176.600 0.353 0.000 0.988 198 E CA 0.885 57.487 56.400 0.337 0.000 0.811 198 E CB -0.206 29.734 29.700 0.399 0.000 0.746 198 E HN 0.471 nan 8.360 nan 0.000 0.466 199 Y N 1.194 121.625 120.300 0.218 0.000 2.153 199 Y HA -0.185 4.365 4.550 0.001 0.000 0.289 199 Y C 1.949 177.809 175.900 -0.067 0.000 1.127 199 Y CA 1.200 59.220 58.100 -0.133 0.000 1.131 199 Y CB -0.090 38.087 38.460 -0.472 0.000 0.995 199 Y HN -0.053 nan 8.280 nan 0.000 0.505 200 I N 0.983 121.525 120.570 -0.046 0.000 2.264 200 I HA -0.292 3.879 4.170 0.000 0.000 0.248 200 I C 2.385 178.449 176.117 -0.089 0.000 1.111 200 I CA 1.847 63.087 61.300 -0.100 0.000 1.382 200 I CB -1.402 36.647 38.000 0.081 0.000 1.060 200 I HN 0.439 nan 8.210 nan 0.000 0.418 201 E N 0.585 120.787 120.200 0.004 0.000 2.209 201 E HA -0.230 4.120 4.350 0.000 0.000 0.196 201 E C 1.357 177.957 176.600 -0.000 0.000 0.993 201 E CA 0.935 57.355 56.400 0.033 0.000 0.819 201 E CB 0.227 29.984 29.700 0.095 0.000 0.745 201 E HN 0.413 nan 8.360 nan 0.000 0.477 202 Q N 0.303 120.063 119.800 -0.067 0.000 2.222 202 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 202 Q C -0.262 175.633 176.000 -0.175 0.000 0.877 202 Q CA 0.201 55.961 55.803 -0.073 0.000 0.958 202 Q CB 0.669 29.394 28.738 -0.022 0.000 1.075 202 Q HN 0.155 nan 8.270 nan 0.000 0.483 203 R N 0.331 120.705 120.500 -0.210 0.000 2.803 203 R HA 0.432 4.772 4.340 0.000 0.000 0.276 203 R C -0.172 176.073 176.300 -0.093 0.000 0.978 203 R CA -0.798 55.185 56.100 -0.196 0.000 0.939 203 R CB 1.847 31.963 30.300 -0.306 0.000 1.179 203 R HN -0.056 nan 8.270 nan 0.000 0.472 204 K N 2.272 122.636 120.400 -0.061 0.000 2.380 204 K HA 0.060 4.380 4.320 0.000 0.000 0.267 204 K C -1.447 175.140 176.600 -0.022 0.000 0.990 204 K CA -0.980 55.290 56.287 -0.028 0.000 0.946 204 K CB 0.441 32.931 32.500 -0.016 0.000 0.937 204 K HN 0.340 nan 8.250 nan 0.000 0.491 205 P HA 0.045 nan 4.420 nan 0.000 0.256 205 P C -0.692 176.608 177.300 0.001 0.000 1.335 205 P CA 0.045 63.145 63.100 -0.001 0.000 0.808 205 P CB -0.459 31.245 31.700 0.006 0.000 1.305 206 c N 1.108 119.704 118.600 -0.006 0.000 4.167 206 c HA -0.116 4.455 4.570 0.000 0.000 0.302 206 c C 1.158 175.256 174.090 0.012 0.000 1.384 206 c CA 0.898 57.227 56.329 0.000 0.000 2.041 206 c CB -3.159 39.352 42.510 0.003 0.000 1.303 206 c HN 0.517 nan 8.230 nan 0.000 0.718 207 D N -0.355 120.055 120.400 0.017 0.000 2.395 207 D HA 0.156 4.796 4.640 0.000 0.000 0.213 207 D C 0.568 176.890 176.300 0.035 0.000 1.110 207 D CA 0.825 54.840 54.000 0.025 0.000 0.835 207 D CB 0.134 40.949 40.800 0.025 0.000 0.965 207 D HN 0.716 nan 8.370 nan 0.000 0.505 208 T N -2.022 112.556 114.554 0.039 0.000 2.907 208 T HA 0.732 5.082 4.350 0.000 0.000 0.290 208 T C -0.084 174.648 174.700 0.052 0.000 1.066 208 T CA -0.976 61.156 62.100 0.053 0.000 1.012 208 T CB 2.399 71.309 68.868 0.069 0.000 1.184 208 T HN 0.248 nan 8.240 nan 0.000 0.522 209 M N -0.207 119.428 119.600 0.059 0.000 2.534 209 M HA 0.576 5.056 4.480 0.000 0.000 0.280 209 M C -1.582 174.755 176.300 0.062 0.000 1.217 209 M CA -1.012 54.324 55.300 0.059 0.000 0.893 209 M CB 2.304 34.932 32.600 0.046 0.000 1.730 209 M HN 0.730 nan 8.290 nan 0.000 0.483 210 K N 2.565 123.005 120.400 0.066 0.000 2.234 210 K HA 0.631 4.952 4.320 0.000 0.000 0.282 210 K C -1.173 175.451 176.600 0.040 0.000 1.039 210 K CA -0.598 55.724 56.287 0.060 0.000 0.928 210 K CB 1.117 33.660 32.500 0.073 0.000 1.039 210 K HN 0.706 nan 8.250 nan 0.000 0.470 211 V N 0.636 120.566 119.914 0.027 0.000 2.735 211 V HA 0.873 4.993 4.120 0.000 0.000 0.310 211 V C 0.069 176.170 176.094 0.012 0.000 1.061 211 V CA 0.085 62.395 62.300 0.017 0.000 0.913 211 V CB 0.694 32.523 31.823 0.010 0.000 1.005 211 V HN 1.103 nan 8.190 nan 0.000 0.428 212 G N 2.336 111.143 108.800 0.011 0.000 2.795 212 G HA2 0.358 4.318 3.960 0.000 0.000 0.664 212 G HA3 0.358 4.318 3.960 0.000 0.000 0.664 212 G C 0.160 175.066 174.900 0.011 0.000 1.381 212 G CA -0.095 45.013 45.100 0.012 0.000 0.853 212 G HN 2.081 nan 8.290 nan 0.000 0.545 213 G N -0.372 108.436 108.800 0.012 0.000 2.528 213 G HA2 0.531 4.492 3.960 0.000 0.000 0.289 213 G HA3 0.531 4.492 3.960 0.000 0.000 0.289 213 G C 0.172 175.067 174.900 -0.008 0.000 1.192 213 G CA -0.169 44.932 45.100 0.002 0.000 0.921 213 G HN 0.850 nan 8.290 nan 0.000 0.512 214 N N -0.739 117.941 118.700 -0.034 0.000 2.479 214 N HA 0.066 4.806 4.740 0.000 0.000 0.257 214 N C 1.115 176.580 175.510 -0.076 0.000 1.232 214 N CA -0.576 52.428 53.050 -0.077 0.000 0.920 214 N CB 1.369 39.790 38.487 -0.110 0.000 1.105 214 N HN 0.142 nan 8.380 nan 0.000 0.444 215 L N 0.556 121.683 121.223 -0.160 0.000 2.313 215 L HA 0.044 4.384 4.340 0.000 0.000 0.214 215 L C 0.457 177.204 176.870 -0.205 0.000 1.119 215 L CA 1.233 55.972 54.840 -0.168 0.000 0.809 215 L CB -0.686 41.086 42.059 -0.478 0.000 0.933 215 L HN 0.685 nan 8.230 nan 0.000 0.449 216 D N -4.131 116.090 120.400 -0.298 0.000 2.759 216 D HA 0.383 5.024 4.640 0.000 0.000 0.321 216 D C -0.885 175.290 176.300 -0.208 0.000 1.267 216 D CA -0.690 53.168 54.000 -0.237 0.000 0.933 216 D CB 0.998 41.572 40.800 -0.378 0.000 1.431 216 D HN -0.270 nan 8.370 nan 0.000 0.504 217 S N -0.878 114.720 115.700 -0.170 0.000 2.707 217 S HA 0.669 5.140 4.470 0.000 0.000 0.303 217 S C -0.576 173.913 174.600 -0.185 0.000 1.132 217 S CA -0.931 57.168 58.200 -0.168 0.000 1.046 217 S CB 1.161 64.289 63.200 -0.120 0.000 1.004 217 S HN 0.634 nan 8.310 nan 0.000 0.483 218 K N 1.096 121.353 120.400 -0.238 0.000 2.228 218 K HA 0.882 5.202 4.320 0.000 0.000 0.261 218 K C -0.409 175.992 176.600 -0.331 0.000 0.941 218 K CA -1.276 54.858 56.287 -0.256 0.000 0.792 218 K CB 0.812 33.157 32.500 -0.258 0.000 1.495 218 K HN 0.608 nan 8.250 nan 0.000 0.387 219 G N -0.445 108.134 108.800 -0.368 0.000 2.684 219 G HA2 0.550 4.511 3.960 0.000 0.000 0.290 219 G HA3 0.550 4.511 3.960 0.000 0.000 0.290 219 G C -2.034 172.591 174.900 -0.459 0.000 1.425 219 G CA -0.631 44.188 45.100 -0.469 0.000 0.822 219 G HN 0.286 nan 8.290 nan 0.000 0.482 220 Y N -0.379 119.593 120.300 -0.546 0.000 2.361 220 Y HA 0.714 5.264 4.550 0.000 0.000 0.332 220 Y C 0.880 176.380 175.900 -0.667 0.000 1.101 220 Y CA -0.906 56.802 58.100 -0.652 0.000 1.137 220 Y CB 2.076 39.952 38.460 -0.973 0.000 1.207 220 Y HN 0.735 nan 8.280 nan 0.000 0.463 221 G N 2.023 110.813 108.800 -0.016 0.000 2.574 221 G HA2 0.625 4.586 3.960 0.000 0.000 0.299 221 G HA3 0.625 4.586 3.960 0.000 0.000 0.299 221 G C -1.361 173.905 174.900 0.609 0.000 1.298 221 G CA -0.957 44.324 45.100 0.303 0.000 0.952 221 G HN 0.559 nan 8.290 nan 0.000 0.477 222 I N 1.430 122.318 120.570 0.530 0.000 2.416 222 I HA 0.398 4.568 4.170 0.000 0.000 0.288 222 I C 0.815 177.032 176.117 0.166 0.000 1.051 222 I CA -0.204 61.284 61.300 0.314 0.000 1.375 222 I CB 1.395 39.506 38.000 0.185 0.000 1.407 222 I HN 0.502 nan 8.210 nan 0.000 0.516 223 A N 5.196 128.016 122.820 -0.001 0.000 2.312 223 A HA 0.824 5.144 4.320 0.000 0.000 0.326 223 A C -0.079 177.367 177.584 -0.230 0.000 1.172 223 A CA -0.375 51.483 52.037 -0.298 0.000 0.821 223 A CB 0.978 19.633 19.000 -0.576 0.000 1.166 223 A HN 0.723 nan 8.150 nan 0.000 0.493 224 T N 0.154 114.550 114.554 -0.264 0.000 2.896 224 T HA 0.774 5.125 4.350 0.000 0.000 0.297 224 T C -3.150 171.412 174.700 -0.230 0.000 1.108 224 T CA -1.924 60.056 62.100 -0.200 0.000 1.004 224 T CB 1.819 70.604 68.868 -0.138 0.000 1.159 224 T HN 0.443 nan 8.240 nan 0.000 0.499 225 P HA 0.245 nan 4.420 nan 0.000 0.272 225 P C -0.515 176.684 177.300 -0.169 0.000 1.230 225 P CA -0.505 62.475 63.100 -0.199 0.000 0.788 225 P CB 0.542 32.143 31.700 -0.164 0.000 0.949 226 K N 1.053 121.352 120.400 -0.169 0.000 2.484 226 K HA 0.289 4.609 4.320 0.000 0.000 0.280 226 K C 1.323 177.865 176.600 -0.096 0.000 1.013 226 K CA 1.542 57.752 56.287 -0.128 0.000 1.029 226 K CB -1.118 31.308 32.500 -0.123 0.000 0.902 226 K HN 0.795 nan 8.250 nan 0.000 0.481 227 G N 2.050 110.804 108.800 -0.076 0.000 2.176 227 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 227 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 227 G C 0.071 174.934 174.900 -0.061 0.000 1.024 227 G CA 0.511 45.575 45.100 -0.059 0.000 0.755 227 G HN 0.679 nan 8.290 nan 0.000 0.507 228 S N -0.401 115.256 115.700 -0.073 0.000 2.584 228 S HA 0.578 5.048 4.470 0.000 0.000 0.273 228 S C 1.784 176.349 174.600 -0.059 0.000 1.311 228 S CA 0.715 58.870 58.200 -0.075 0.000 1.034 228 S CB 1.025 64.167 63.200 -0.096 0.000 0.939 228 S HN 1.389 nan 8.310 nan 0.000 0.513 229 S N 4.269 119.935 115.700 -0.057 0.000 2.562 229 S HA 0.115 4.585 4.470 0.000 0.000 0.221 229 S C 1.296 175.874 174.600 -0.037 0.000 0.975 229 S CA 0.104 58.280 58.200 -0.040 0.000 0.918 229 S CB -0.435 62.744 63.200 -0.036 0.000 0.772 229 S HN 0.716 nan 8.310 nan 0.000 0.531 230 L N 0.697 121.884 121.223 -0.059 0.000 2.513 230 L HA 0.322 4.662 4.340 0.000 0.000 0.222 230 L C 2.721 179.579 176.870 -0.019 0.000 1.096 230 L CA 0.400 55.210 54.840 -0.050 0.000 0.857 230 L CB -0.936 41.045 42.059 -0.129 0.000 1.026 230 L HN 0.440 nan 8.230 nan 0.000 0.469 231 G N 1.353 110.133 108.800 -0.033 0.000 2.586 231 G HA2 -0.432 3.529 3.960 0.000 0.000 0.218 231 G HA3 -0.432 3.529 3.960 0.000 0.000 0.218 231 G C 1.284 176.188 174.900 0.006 0.000 1.216 231 G CA 1.604 46.692 45.100 -0.020 0.000 0.786 231 G HN 0.419 nan 8.290 nan 0.000 0.583 232 N N 1.212 119.916 118.700 0.007 0.000 2.036 232 N HA -0.055 4.685 4.740 0.000 0.000 0.195 232 N C 2.412 177.939 175.510 0.030 0.000 1.037 232 N CA 2.444 55.504 53.050 0.017 0.000 0.855 232 N CB -0.576 37.919 38.487 0.013 0.000 1.033 232 N HN 0.318 nan 8.380 nan 0.000 0.423 233 A N 0.037 122.880 122.820 0.038 0.000 1.883 233 A HA -0.093 4.227 4.320 0.000 0.000 0.217 233 A C 2.499 180.123 177.584 0.067 0.000 1.186 233 A CA 1.884 53.955 52.037 0.057 0.000 0.624 233 A CB -1.071 17.978 19.000 0.081 0.000 0.822 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N 0.896 120.856 119.914 0.076 0.000 2.332 234 V HA -0.292 3.828 4.120 0.000 0.000 0.248 234 V C 2.446 178.579 176.094 0.064 0.000 1.055 234 V CA 2.395 64.744 62.300 0.082 0.000 1.038 234 V CB -1.198 30.671 31.823 0.078 0.000 0.651 234 V HN 0.774 nan 8.190 nan 0.000 0.450 235 N N 0.382 119.116 118.700 0.057 0.000 2.069 235 N HA -0.160 4.581 4.740 0.000 0.000 0.191 235 N C 1.640 177.176 175.510 0.044 0.000 1.031 235 N CA 1.738 54.823 53.050 0.059 0.000 0.852 235 N CB -0.306 38.211 38.487 0.049 0.000 1.018 235 N HN 0.460 nan 8.380 nan 0.000 0.423 236 L N -0.480 120.762 121.223 0.031 0.000 2.201 236 L HA 0.013 4.353 4.340 0.000 0.000 0.212 236 L C 2.382 179.248 176.870 -0.006 0.000 1.105 236 L CA 0.893 55.742 54.840 0.014 0.000 0.775 236 L CB -0.559 41.509 42.059 0.014 0.000 0.913 236 L HN 0.239 nan 8.230 nan 0.000 0.440 237 A N -0.089 122.731 122.820 -0.001 0.000 1.898 237 A HA -0.125 4.195 4.320 0.000 0.000 0.216 237 A C 2.347 179.900 177.584 -0.052 0.000 1.181 237 A CA 1.545 53.555 52.037 -0.044 0.000 0.620 237 A CB -0.698 18.302 19.000 0.000 0.000 0.819 237 A HN 0.167 nan 8.150 nan 0.000 0.442 238 V N 0.262 120.182 119.914 0.011 0.000 2.295 238 V HA -0.269 3.851 4.120 0.000 0.000 0.246 238 V C 2.586 178.702 176.094 0.037 0.000 1.049 238 V CA 2.006 64.335 62.300 0.048 0.000 1.024 238 V CB -0.820 31.077 31.823 0.124 0.000 0.648 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.256 120.983 121.223 0.025 0.000 2.012 239 L HA -0.240 4.100 4.340 0.000 0.000 0.210 239 L C 2.604 179.466 176.870 -0.014 0.000 1.073 239 L CA 2.076 56.924 54.840 0.015 0.000 0.748 239 L CB -0.680 41.386 42.059 0.011 0.000 0.891 239 L HN 0.310 nan 8.230 nan 0.000 0.431 240 K N 0.620 120.990 120.400 -0.049 0.000 2.032 240 K HA -0.185 4.135 4.320 0.000 0.000 0.209 240 K C 2.149 178.689 176.600 -0.100 0.000 1.048 240 K CA 1.359 57.592 56.287 -0.090 0.000 0.927 240 K CB -0.099 32.306 32.500 -0.159 0.000 0.712 240 K HN 0.223 nan 8.250 nan 0.000 0.441 241 L N 0.798 121.954 121.223 -0.111 0.000 2.083 241 L HA -0.191 4.149 4.340 0.000 0.000 0.209 241 L C 2.348 179.211 176.870 -0.012 0.000 1.083 241 L CA 1.200 55.993 54.840 -0.078 0.000 0.752 241 L CB -0.596 41.422 42.059 -0.068 0.000 0.899 241 L HN 0.326 nan 8.230 nan 0.000 0.433 242 N N 0.446 119.155 118.700 0.016 0.000 2.142 242 N HA -0.196 4.544 4.740 0.000 0.000 0.186 242 N C 1.746 177.269 175.510 0.022 0.000 1.023 242 N CA 1.421 54.496 53.050 0.042 0.000 0.852 242 N CB 0.072 38.593 38.487 0.057 0.000 0.998 242 N HN 0.281 nan 8.380 nan 0.000 0.424 243 E N -0.761 119.442 120.200 0.005 0.000 2.204 243 E HA -0.133 4.218 4.350 0.000 0.000 0.194 243 E C 1.530 178.129 176.600 -0.001 0.000 0.989 243 E CA 0.610 57.010 56.400 0.001 0.000 0.824 243 E CB 0.027 29.723 29.700 -0.006 0.000 0.756 243 E HN 0.340 nan 8.360 nan 0.000 0.477 244 Q N -0.805 118.990 119.800 -0.008 0.000 2.369 244 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 244 Q C 1.186 177.192 176.000 0.010 0.000 0.963 244 Q CA 1.001 56.802 55.803 -0.004 0.000 0.894 244 Q CB 0.451 29.180 28.738 -0.016 0.000 0.965 244 Q HN 0.406 nan 8.270 nan 0.000 0.475 245 G N -0.440 108.370 108.800 0.017 0.000 2.175 245 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 245 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 245 G C 0.625 175.547 174.900 0.036 0.000 0.982 245 G CA 0.415 45.531 45.100 0.028 0.000 0.641 245 G HN 0.370 nan 8.290 nan 0.000 0.527 246 L N 0.750 121.990 121.223 0.028 0.000 2.017 246 L HA 0.173 4.513 4.340 0.000 0.000 0.208 246 L C 2.738 179.631 176.870 0.039 0.000 1.073 246 L CA 2.611 57.467 54.840 0.026 0.000 0.745 246 L CB -0.400 41.663 42.059 0.007 0.000 0.894 246 L HN 0.385 nan 8.230 nan 0.000 0.432 247 L N -0.607 120.653 121.223 0.063 0.000 2.083 247 L HA -0.209 4.131 4.340 0.000 0.000 0.209 247 L C 2.248 179.225 176.870 0.180 0.000 1.083 247 L CA 1.384 56.307 54.840 0.137 0.000 0.752 247 L CB -0.984 41.196 42.059 0.201 0.000 0.899 247 L HN 0.356 nan 8.230 nan 0.000 0.433 248 D N 0.108 120.581 120.400 0.121 0.000 2.149 248 D HA -0.172 4.468 4.640 0.000 0.000 0.201 248 D C 2.105 178.479 176.300 0.124 0.000 0.972 248 D CA 1.006 55.073 54.000 0.112 0.000 0.835 248 D CB 0.061 40.904 40.800 0.072 0.000 0.966 248 D HN 0.264 nan 8.370 nan 0.000 0.476 249 K N 0.884 121.343 120.400 0.097 0.000 2.032 249 K HA -0.117 4.203 4.320 0.000 0.000 0.209 249 K C 2.320 178.995 176.600 0.125 0.000 1.048 249 K CA 0.839 57.178 56.287 0.088 0.000 0.927 249 K CB -0.135 32.398 32.500 0.055 0.000 0.712 249 K HN 0.071 nan 8.250 nan 0.000 0.441 250 L N 0.663 121.971 121.223 0.143 0.000 2.083 250 L HA -0.171 4.169 4.340 0.000 0.000 0.209 250 L C 2.561 179.737 176.870 0.510 0.000 1.083 250 L CA 1.096 56.078 54.840 0.236 0.000 0.752 250 L CB -0.409 41.617 42.059 -0.056 0.000 0.899 250 L HN 0.178 nan 8.230 nan 0.000 0.433 251 K N 0.694 121.365 120.400 0.451 0.000 2.026 251 K HA -0.154 4.166 4.320 0.000 0.000 0.208 251 K C 1.870 178.690 176.600 0.368 0.000 1.048 251 K CA 1.511 58.000 56.287 0.336 0.000 0.929 251 K CB -0.158 32.381 32.500 0.065 0.000 0.713 251 K HN 0.212 nan 8.250 nan 0.000 0.439 252 N N 0.699 119.576 118.700 0.295 0.000 2.188 252 N HA -0.162 4.578 4.740 0.000 0.000 0.184 252 N C 1.586 177.242 175.510 0.243 0.000 1.018 252 N CA 1.127 54.364 53.050 0.312 0.000 0.858 252 N CB -0.193 38.423 38.487 0.216 0.000 0.989 252 N HN 0.329 nan 8.380 nan 0.000 0.426 253 K N 0.065 120.551 120.400 0.143 0.000 2.032 253 K HA -0.143 4.177 4.320 0.000 0.000 0.209 253 K C 1.332 177.811 176.600 -0.202 0.000 1.048 253 K CA 1.321 57.547 56.287 -0.101 0.000 0.927 253 K CB -0.110 32.226 32.500 -0.273 0.000 0.712 253 K HN 0.188 nan 8.250 nan 0.000 0.441 254 W N -1.187 120.278 121.300 0.275 0.000 3.077 254 W HA 0.119 4.779 4.660 0.000 0.000 0.266 254 W C 1.810 178.385 176.519 0.095 0.000 1.300 254 W CA -0.758 56.688 57.345 0.170 0.000 1.586 254 W CB 0.124 29.656 29.460 0.121 0.000 1.103 254 W HN 0.172 nan 8.180 nan 0.000 0.652 255 W N -1.948 119.395 121.300 0.072 0.000 2.780 255 W HA -0.016 4.644 4.660 0.001 0.000 0.272 255 W C 1.259 177.498 176.519 -0.467 0.000 1.116 255 W CA 0.882 58.089 57.345 -0.231 0.000 1.600 255 W CB -0.542 28.518 29.460 -0.666 0.000 1.086 255 W HN -0.114 nan 8.180 nan 0.000 0.584 256 Y N -0.194 120.326 120.300 0.366 0.000 2.558 256 Y HA 0.053 4.603 4.550 0.000 0.000 0.273 256 Y C 1.921 177.889 175.900 0.113 0.000 1.100 256 Y CA 0.146 58.366 58.100 0.199 0.000 1.276 256 Y CB -0.894 37.669 38.460 0.173 0.000 1.196 256 Y HN -0.230 nan 8.280 nan 0.000 0.527 257 D N 0.865 121.383 120.400 0.198 0.000 2.219 257 D HA -0.081 4.559 4.640 0.000 0.000 0.205 257 D C 1.896 178.222 176.300 0.043 0.000 0.970 257 D CA 1.666 55.720 54.000 0.090 0.000 0.851 257 D CB 0.040 40.852 40.800 0.019 0.000 0.943 257 D HN 0.444 nan 8.370 nan 0.000 0.488 258 K N 0.885 121.310 120.400 0.042 0.000 2.397 258 K HA 0.373 4.693 4.320 0.000 0.000 0.202 258 K C 0.971 177.588 176.600 0.029 0.000 1.022 258 K CA 0.289 56.591 56.287 0.026 0.000 1.141 258 K CB -0.078 nan 32.500 nan 0.000 0.857 258 K HN 0.175 nan 8.250 nan 0.000 0.514 259 G N 1.490 110.319 108.800 0.047 0.000 2.441 259 G HA2 0.313 4.273 3.960 0.000 0.000 0.243 259 G HA3 0.313 4.273 3.960 0.000 0.000 0.243 259 G C 0.325 175.232 174.900 0.012 0.000 1.281 259 G CA 0.145 45.256 45.100 0.018 0.000 0.854 259 G HN 0.617 nan 8.290 nan 0.000 0.560 260 E N 0.213 120.399 120.200 -0.023 0.000 2.651 260 E HA 0.292 4.643 4.350 0.000 0.000 0.208 260 E C -0.050 176.547 176.600 -0.005 0.000 0.997 260 E CA -0.533 55.861 56.400 -0.011 0.000 1.020 260 E CB 0.052 29.738 29.700 -0.023 0.000 1.052 260 E HN 0.305 nan 8.360 nan 0.000 0.465 261 c N 0.000 118.605 118.600 0.008 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.339 56.329 0.016 0.000 1.963 261 c CB 0.000 42.517 42.510 0.011 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568