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 3bfu_1_D 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 WWYDKGEcGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.024 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.515 32.500 0.025 0.000 1.064 5 T N 1.883 116.455 114.554 0.030 0.000 2.853 5 T HA 0.168 4.448 4.350 -0.116 0.000 0.298 5 T C -0.122 174.594 174.700 0.026 0.000 0.978 5 T CA -0.016 62.118 62.100 0.055 0.000 1.152 5 T CB 1.113 70.007 68.868 0.042 0.000 0.914 5 T HN -0.080 nan 8.240 nan 0.000 0.539 6 V N 5.258 125.192 119.914 0.034 0.000 2.470 6 V HA 0.116 4.166 4.120 -0.116 0.000 0.276 6 V C 0.490 176.592 176.094 0.015 0.000 1.040 6 V CA -0.538 61.714 62.300 -0.079 0.000 1.008 6 V CB 1.022 32.613 31.823 -0.387 0.000 0.990 6 V HN 0.644 nan 8.190 nan 0.000 0.477 7 V N 6.655 126.555 119.914 -0.023 0.000 2.408 7 V HA 0.186 4.237 4.120 -0.116 0.000 0.267 7 V C 0.172 176.264 176.094 -0.004 0.000 1.047 7 V CA -0.226 62.077 62.300 0.005 0.000 0.937 7 V CB 1.311 33.127 31.823 -0.012 0.000 0.999 7 V HN 0.619 nan 8.190 nan 0.000 0.472 8 V N 4.603 124.544 119.914 0.045 0.000 2.350 8 V HA 0.300 4.350 4.120 -0.116 0.000 0.276 8 V C 0.507 176.593 176.094 -0.014 0.000 1.028 8 V CA -0.196 62.117 62.300 0.022 0.000 0.860 8 V CB 1.635 33.511 31.823 0.089 0.000 0.990 8 V HN 0.904 nan 8.190 nan 0.000 0.453 9 T N 4.041 118.569 114.554 -0.042 0.000 2.845 9 T HA 0.568 4.849 4.350 -0.116 0.000 0.288 9 T C -0.162 174.491 174.700 -0.078 0.000 0.980 9 T CA 0.129 62.193 62.100 -0.060 0.000 1.071 9 T CB 1.146 69.981 68.868 -0.054 0.000 0.941 9 T HN 0.910 nan 8.240 nan 0.000 0.487 10 T N 3.614 118.099 114.554 -0.116 0.000 2.754 10 T HA 0.683 4.963 4.350 -0.116 0.000 0.296 10 T C -1.649 172.942 174.700 -0.181 0.000 1.205 10 T CA -0.709 61.309 62.100 -0.138 0.000 1.009 10 T CB 1.197 69.973 68.868 -0.152 0.000 1.368 10 T HN 0.682 nan 8.240 nan 0.000 0.509 11 I N 1.419 121.868 120.570 -0.201 0.000 2.730 11 I HA 0.539 4.640 4.170 -0.116 0.000 0.298 11 I C -1.104 174.904 176.117 -0.181 0.000 1.089 11 I CA -1.342 59.816 61.300 -0.236 0.000 1.041 11 I CB 1.736 39.492 38.000 -0.406 0.000 1.235 11 I HN 0.584 nan 8.210 nan 0.000 0.423 12 L N 5.996 127.130 121.223 -0.149 0.000 2.462 12 L HA 0.281 4.552 4.340 -0.116 0.000 0.283 12 L C -0.647 176.194 176.870 -0.048 0.000 1.166 12 L CA 0.283 55.069 54.840 -0.091 0.000 0.964 12 L CB -0.283 41.738 42.059 -0.063 0.000 1.294 12 L HN 0.486 nan 8.230 nan 0.000 0.449 13 E N 1.879 122.072 120.200 -0.012 0.000 2.283 13 E HA 0.277 4.557 4.350 -0.116 0.000 0.258 13 E C -0.920 175.728 176.600 0.080 0.000 0.893 13 E CA -0.390 56.058 56.400 0.079 0.000 0.798 13 E CB 1.413 31.195 29.700 0.137 0.000 1.242 13 E HN 0.320 nan 8.360 nan 0.000 0.414 14 S N 5.854 121.530 115.700 -0.040 0.000 2.562 14 S HA 0.220 4.621 4.470 -0.116 0.000 0.281 14 S C -1.837 172.302 174.600 -0.768 0.000 1.333 14 S CA -0.763 57.228 58.200 -0.348 0.000 1.052 14 S CB 0.886 63.960 63.200 -0.210 0.000 0.884 14 S HN 0.535 nan 8.310 nan 0.000 0.506 15 P HA 0.192 nan 4.420 nan 0.000 0.266 15 P C -0.071 176.677 177.300 -0.920 0.000 1.561 15 P CA -0.062 62.318 63.100 -1.199 0.000 1.089 15 P CB -0.018 30.787 31.700 -1.492 0.000 1.534 16 Y N 0.113 120.152 120.300 -0.435 0.000 2.133 16 Y HA -0.008 4.469 4.550 -0.120 0.000 0.287 16 Y C 1.435 177.161 175.900 -0.291 0.000 1.134 16 Y CA 1.007 58.969 58.100 -0.230 0.000 1.133 16 Y CB -0.424 37.987 38.460 -0.081 0.000 0.987 16 Y HN -0.256 nan 8.280 nan 0.000 0.502 17 V N 1.405 121.266 119.914 -0.089 0.000 2.612 17 V HA 0.368 4.418 4.120 -0.116 0.000 0.301 17 V C -0.677 175.353 176.094 -0.107 0.000 1.059 17 V CA -0.884 61.337 62.300 -0.132 0.000 0.886 17 V CB 1.649 33.393 31.823 -0.133 0.000 1.007 17 V HN 0.114 nan 8.190 nan 0.000 0.426 18 M N 4.736 124.289 119.600 -0.079 0.000 2.501 18 M HA 0.640 5.050 4.480 -0.116 0.000 0.293 18 M C -0.950 175.392 176.300 0.070 0.000 1.192 18 M CA -0.798 54.489 55.300 -0.021 0.000 0.886 18 M CB 2.447 35.014 32.600 -0.056 0.000 1.710 18 M HN 0.318 nan 8.290 nan 0.000 0.457 19 M N 2.115 121.740 119.600 0.041 0.000 2.219 19 M HA 0.280 4.690 4.480 -0.116 0.000 0.353 19 M C -0.104 176.229 176.300 0.055 0.000 1.304 19 M CA 0.278 55.568 55.300 -0.017 0.000 1.115 19 M CB -0.149 32.277 32.600 -0.291 0.000 1.664 19 M HN 0.553 nan 8.290 nan 0.000 0.459 20 K N 1.747 122.193 120.400 0.078 0.000 2.380 20 K HA 0.003 4.253 4.320 -0.116 0.000 0.267 20 K C 1.116 177.815 176.600 0.165 0.000 0.990 20 K CA -0.096 56.257 56.287 0.110 0.000 0.946 20 K CB 0.942 33.488 32.500 0.076 0.000 0.937 20 K HN 0.521 nan 8.250 nan 0.000 0.491 21 K N 1.670 122.142 120.400 0.120 0.000 2.044 21 K HA -0.205 4.045 4.320 -0.116 0.000 0.210 21 K C 0.982 177.608 176.600 0.044 0.000 1.049 21 K CA 1.997 58.345 56.287 0.101 0.000 0.927 21 K CB -0.014 32.523 32.500 0.062 0.000 0.713 21 K HN 0.615 nan 8.250 nan 0.000 0.443 22 N N 0.550 119.252 118.700 0.003 0.000 2.455 22 N HA -0.058 4.612 4.740 -0.116 0.000 0.258 22 N C 0.640 176.081 175.510 -0.115 0.000 1.158 22 N CA 0.122 53.124 53.050 -0.080 0.000 0.893 22 N CB -0.400 38.059 38.487 -0.046 0.000 1.173 22 N HN 0.449 nan 8.380 nan 0.000 0.503 23 H N 0.006 119.048 119.070 -0.047 0.000 2.422 23 H HA -0.026 4.461 4.556 -0.116 0.000 0.298 23 H C 1.077 176.355 175.328 -0.084 0.000 1.098 23 H CA 1.515 57.508 56.048 -0.090 0.000 1.315 23 H CB -0.152 29.547 29.762 -0.106 0.000 1.382 23 H HN 0.306 nan 8.280 nan 0.000 0.523 24 E N 0.202 120.067 120.200 -0.560 0.000 2.204 24 E HA -0.108 4.173 4.350 -0.116 0.000 0.195 24 E C 1.269 177.791 176.600 -0.131 0.000 0.990 24 E CA 0.986 57.221 56.400 -0.276 0.000 0.821 24 E CB 0.002 29.513 29.700 -0.315 0.000 0.750 24 E HN 0.580 nan 8.360 nan 0.000 0.477 25 M N 0.309 119.834 119.600 -0.126 0.000 2.495 25 M HA 0.189 4.599 4.480 -0.116 0.000 0.237 25 M C 0.647 176.912 176.300 -0.057 0.000 1.131 25 M CA 0.339 55.593 55.300 -0.076 0.000 1.032 25 M CB -0.098 32.461 32.600 -0.068 0.000 1.513 25 M HN -0.031 nan 8.290 nan 0.000 0.488 26 L N -0.069 121.119 121.223 -0.060 0.000 2.332 26 L HA 0.415 4.685 4.340 -0.116 0.000 0.269 26 L C 0.093 176.926 176.870 -0.062 0.000 1.016 26 L CA -0.650 54.157 54.840 -0.056 0.000 0.809 26 L CB 1.491 43.513 42.059 -0.062 0.000 1.280 26 L HN 0.068 nan 8.230 nan 0.000 0.447 27 E N -0.400 119.764 120.200 -0.060 0.000 2.277 27 E HA 0.509 4.789 4.350 -0.116 0.000 0.266 27 E C 0.085 176.649 176.600 -0.060 0.000 0.901 27 E CA -0.299 56.069 56.400 -0.054 0.000 0.782 27 E CB 2.020 31.700 29.700 -0.034 0.000 1.228 27 E HN 0.751 nan 8.360 nan 0.000 0.424 28 G N 2.566 111.342 108.800 -0.040 0.000 2.652 28 G HA2 -0.419 3.471 3.960 -0.116 0.000 0.318 28 G HA3 -0.419 3.471 3.960 -0.116 0.000 0.318 28 G C 0.730 175.636 174.900 0.010 0.000 1.295 28 G CA 0.727 45.824 45.100 -0.006 0.000 0.999 28 G HN 0.631 nan 8.290 nan 0.000 0.548 29 N N 1.370 120.088 118.700 0.031 0.000 2.272 29 N HA -0.043 4.627 4.740 -0.116 0.000 0.185 29 N C 1.924 177.474 175.510 0.066 0.000 1.014 29 N CA 1.468 54.581 53.050 0.105 0.000 0.870 29 N CB -0.237 38.239 38.487 -0.019 0.000 0.975 29 N HN 0.575 nan 8.380 nan 0.000 0.433 30 E N 0.545 120.733 120.200 -0.021 0.000 2.472 30 E HA -0.064 4.216 4.350 -0.116 0.000 0.200 30 E C 1.527 178.066 176.600 -0.102 0.000 1.046 30 E CA 0.265 56.646 56.400 -0.032 0.000 0.871 30 E CB -0.039 29.642 29.700 -0.031 0.000 0.806 30 E HN 0.439 nan 8.360 nan 0.000 0.533 31 R N -0.460 119.868 120.500 -0.287 0.000 2.193 31 R HA -0.021 4.250 4.340 -0.116 0.000 0.213 31 R C 0.215 176.201 176.300 -0.523 0.000 1.055 31 R CA 0.608 56.414 56.100 -0.490 0.000 0.995 31 R CB 0.136 29.925 30.300 -0.852 0.000 0.893 31 R HN 0.107 nan 8.270 nan 0.000 0.459 32 Y N 0.428 120.741 120.300 0.022 0.000 2.528 32 Y HA 0.334 4.816 4.550 -0.114 0.000 0.335 32 Y C 0.102 176.005 175.900 0.004 0.000 1.093 32 Y CA -1.473 56.626 58.100 -0.003 0.000 1.134 32 Y CB 1.196 39.644 38.460 -0.021 0.000 1.253 32 Y HN -0.016 nan 8.280 nan 0.000 0.478 33 E N 0.059 120.334 120.200 0.125 0.000 2.413 33 E HA 0.803 5.083 4.350 -0.116 0.000 0.277 33 E C -0.756 175.650 176.600 -0.323 0.000 0.958 33 E CA -1.131 55.287 56.400 0.030 0.000 0.779 33 E CB 2.529 32.339 29.700 0.183 0.000 1.278 33 E HN 0.940 nan 8.360 nan 0.000 0.456 34 G N 0.370 108.674 108.800 -0.826 0.000 2.369 34 G HA2 -0.114 3.777 3.960 -0.116 0.000 0.307 34 G HA3 -0.114 3.777 3.960 -0.116 0.000 0.307 34 G C -0.645 173.401 174.900 -1.424 0.000 1.327 34 G CA -0.316 43.775 45.100 -1.681 0.000 0.963 34 G HN 0.644 nan 8.290 nan 0.000 0.590 35 Y N -0.172 119.266 120.300 -1.436 0.000 2.128 35 Y HA -0.106 4.371 4.550 -0.121 0.000 0.284 35 Y C 2.943 178.746 175.900 -0.161 0.000 1.154 35 Y CA 3.094 60.876 58.100 -0.529 0.000 1.149 35 Y CB -0.240 38.176 38.460 -0.072 0.000 0.976 35 Y HN 0.523 nan 8.280 nan 0.000 0.505 36 C N -0.964 118.383 119.300 0.078 0.000 2.468 36 C HA -0.041 4.349 4.460 -0.116 0.000 0.277 36 C C 2.685 177.615 174.990 -0.100 0.000 1.400 36 C CA 0.704 59.731 59.018 0.015 0.000 1.770 36 C CB -1.023 26.777 27.740 0.100 0.000 1.905 36 C HN 0.509 nan 8.230 nan 0.000 0.519 37 V N 1.129 120.976 119.914 -0.112 0.000 2.379 37 V HA -0.156 3.894 4.120 -0.116 0.000 0.245 37 V C 2.065 178.153 176.094 -0.009 0.000 1.044 37 V CA 2.076 64.359 62.300 -0.028 0.000 1.036 37 V CB -0.553 31.271 31.823 0.001 0.000 0.664 37 V HN 0.453 nan 8.190 nan 0.000 0.453 38 D N -0.122 120.255 120.400 -0.039 0.000 2.123 38 D HA -0.108 4.462 4.640 -0.116 0.000 0.200 38 D C 1.939 178.176 176.300 -0.105 0.000 0.976 38 D CA 0.903 54.904 54.000 0.001 0.000 0.831 38 D CB -0.252 40.612 40.800 0.108 0.000 0.974 38 D HN 0.315 nan 8.370 nan 0.000 0.469 39 L N 1.065 122.148 121.223 -0.233 0.000 2.046 39 L HA -0.074 4.196 4.340 -0.116 0.000 0.208 39 L C 2.096 178.832 176.870 -0.224 0.000 1.077 39 L CA 1.693 56.365 54.840 -0.280 0.000 0.747 39 L CB -0.799 41.007 42.059 -0.422 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.496 122.194 122.820 -0.217 0.000 1.902 40 A HA -0.125 4.125 4.320 -0.116 0.000 0.217 40 A C 2.461 179.789 177.584 -0.427 0.000 1.181 40 A CA 1.887 53.732 52.037 -0.320 0.000 0.623 40 A CB -1.195 17.634 19.000 -0.284 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.443 41 A N -0.521 122.189 122.820 -0.184 0.000 1.902 41 A HA -0.152 4.099 4.320 -0.116 0.000 0.217 41 A C 1.963 179.470 177.584 -0.129 0.000 1.181 41 A CA 1.712 53.715 52.037 -0.056 0.000 0.623 41 A CB -0.392 18.654 19.000 0.078 0.000 0.818 41 A HN 0.474 nan 8.150 nan 0.000 0.443 42 E N -0.095 120.039 120.200 -0.111 0.000 2.072 42 E HA -0.097 4.183 4.350 -0.116 0.000 0.191 42 E C 2.015 178.594 176.600 -0.035 0.000 0.985 42 E CA 0.916 57.283 56.400 -0.055 0.000 0.801 42 E CB -0.358 29.343 29.700 0.003 0.000 0.750 42 E HN 0.732 nan 8.360 nan 0.000 0.452 43 I N 1.088 121.584 120.570 -0.123 0.000 2.202 43 I HA -0.238 3.862 4.170 -0.116 0.000 0.242 43 I C 2.500 178.422 176.117 -0.326 0.000 1.091 43 I CA 1.037 62.266 61.300 -0.119 0.000 1.368 43 I CB -0.353 37.586 38.000 -0.101 0.000 1.058 43 I HN -0.009 nan 8.210 nan 0.000 0.410 44 A N 0.652 123.085 122.820 -0.645 0.000 1.902 44 A HA -0.266 3.984 4.320 -0.116 0.000 0.217 44 A C 2.381 179.554 177.584 -0.685 0.000 1.181 44 A CA 1.911 53.186 52.037 -1.270 0.000 0.623 44 A CB -0.515 17.887 19.000 -0.996 0.000 0.818 44 A HN 0.342 nan 8.150 nan 0.000 0.443 45 K N -1.408 118.771 120.400 -0.368 0.000 2.057 45 K HA -0.189 4.062 4.320 -0.116 0.000 0.206 45 K C 2.030 178.474 176.600 -0.260 0.000 1.050 45 K CA 1.441 57.565 56.287 -0.272 0.000 0.935 45 K CB -0.274 32.072 32.500 -0.256 0.000 0.715 45 K HN 0.621 nan 8.250 nan 0.000 0.439 46 H N -0.639 118.331 119.070 -0.167 0.000 2.389 46 H HA -0.062 4.427 4.556 -0.112 0.000 0.299 46 H C 2.074 177.351 175.328 -0.087 0.000 1.081 46 H CA 1.409 57.396 56.048 -0.102 0.000 1.345 46 H CB -0.037 29.678 29.762 -0.077 0.000 1.393 46 H HN 0.318 nan 8.280 nan 0.000 0.520 47 C N -0.263 119.028 119.300 -0.016 0.000 2.594 47 C HA 0.239 4.629 4.460 -0.116 0.000 0.265 47 C C 1.528 176.541 174.990 0.039 0.000 1.351 47 C CA 0.628 59.675 59.018 0.049 0.000 1.744 47 C CB -0.582 27.276 27.740 0.197 0.000 1.890 47 C HN 0.804 nan 8.230 nan 0.000 0.551 48 G N 1.619 110.352 108.800 -0.111 0.000 2.289 48 G HA2 -0.208 3.683 3.960 -0.116 0.000 0.280 48 G HA3 -0.208 3.683 3.960 -0.116 0.000 0.280 48 G C -0.368 174.573 174.900 0.067 0.000 1.089 48 G CA 0.424 45.498 45.100 -0.043 0.000 0.939 48 G HN 0.740 nan 8.290 nan 0.000 0.499 49 F N -1.942 118.039 119.950 0.051 0.000 2.613 49 F HA 0.874 5.329 4.527 -0.120 0.000 0.314 49 F C -0.193 175.689 175.800 0.138 0.000 1.075 49 F CA -2.455 55.587 58.000 0.071 0.000 0.945 49 F CB 1.211 40.245 39.000 0.056 0.000 1.310 49 F HN 0.021 nan 8.300 nan 0.000 0.467 50 K N 1.528 122.192 120.400 0.441 0.000 2.143 50 K HA 0.491 4.741 4.320 -0.116 0.000 0.272 50 K C -1.556 175.341 176.600 0.496 0.000 1.001 50 K CA -0.711 55.773 56.287 0.328 0.000 0.915 50 K CB 1.621 34.206 32.500 0.143 0.000 1.047 50 K HN 0.855 nan 8.250 nan 0.000 0.458 51 Y N -1.112 119.323 120.300 0.224 0.000 2.615 51 Y HA 0.629 5.112 4.550 -0.112 0.000 0.341 51 Y C -1.163 174.801 175.900 0.107 0.000 1.089 51 Y CA -1.492 56.725 58.100 0.195 0.000 1.049 51 Y CB 1.457 40.110 38.460 0.322 0.000 1.296 51 Y HN 0.258 nan 8.280 nan 0.000 0.470 52 K N 2.565 123.036 120.400 0.119 0.000 2.502 52 K HA 0.480 4.730 4.320 -0.116 0.000 0.254 52 K C -1.885 174.788 176.600 0.121 0.000 0.947 52 K CA -0.566 55.739 56.287 0.030 0.000 0.834 52 K CB 0.990 33.505 32.500 0.025 0.000 1.112 52 K HN 0.866 nan 8.250 nan 0.000 0.427 53 L N 3.893 125.194 121.223 0.131 0.000 2.367 53 L HA 0.364 4.634 4.340 -0.116 0.000 0.275 53 L C 0.134 177.010 176.870 0.011 0.000 1.129 53 L CA -0.201 54.691 54.840 0.088 0.000 0.839 53 L CB 0.869 42.967 42.059 0.066 0.000 1.133 53 L HN 0.818 nan 8.230 nan 0.000 0.453 54 T N 0.897 115.419 114.554 -0.054 0.000 2.928 54 T HA 0.503 4.783 4.350 -0.116 0.000 0.296 54 T C -0.347 174.280 174.700 -0.122 0.000 1.000 54 T CA -0.863 61.205 62.100 -0.054 0.000 0.989 54 T CB 1.428 70.289 68.868 -0.012 0.000 1.005 54 T HN 0.137 nan 8.240 nan 0.000 0.442 55 I N 3.468 123.954 120.570 -0.141 0.000 2.556 55 I HA 0.140 4.240 4.170 -0.116 0.000 0.284 55 I C 1.178 177.241 176.117 -0.090 0.000 1.114 55 I CA -0.825 60.383 61.300 -0.154 0.000 1.418 55 I CB 1.030 38.951 38.000 -0.131 0.000 1.394 55 I HN 0.646 nan 8.210 nan 0.000 0.552 56 V N 7.750 127.604 119.914 -0.101 0.000 2.584 56 V HA 0.041 4.091 4.120 -0.116 0.000 0.303 56 V C 1.646 177.711 176.094 -0.049 0.000 1.035 56 V CA 0.872 63.131 62.300 -0.069 0.000 1.172 56 V CB 0.987 32.758 31.823 -0.086 0.000 0.896 56 V HN 1.041 nan 8.190 nan 0.000 0.486 57 G N 5.058 113.844 108.800 -0.024 0.000 2.476 57 G HA2 -0.278 3.612 3.960 -0.116 0.000 0.218 57 G HA3 -0.278 3.612 3.960 -0.116 0.000 0.218 57 G C 0.882 175.775 174.900 -0.012 0.000 1.164 57 G CA 1.034 46.127 45.100 -0.012 0.000 0.768 57 G HN 1.020 nan 8.290 nan 0.000 0.560 58 D N -0.730 119.665 120.400 -0.009 0.000 2.339 58 D HA 0.239 4.809 4.640 -0.116 0.000 0.217 58 D C 1.699 177.988 176.300 -0.017 0.000 1.050 58 D CA 0.540 54.538 54.000 -0.004 0.000 0.856 58 D CB -0.652 40.156 40.800 0.013 0.000 0.922 58 D HN 0.541 nan 8.370 nan 0.000 0.518 59 G N 0.247 109.019 108.800 -0.046 0.000 2.203 59 G HA2 -0.342 3.548 3.960 -0.116 0.000 0.263 59 G HA3 -0.342 3.548 3.960 -0.116 0.000 0.263 59 G C 0.052 174.886 174.900 -0.109 0.000 1.012 59 G CA 0.612 45.664 45.100 -0.080 0.000 0.749 59 G HN 0.513 nan 8.290 nan 0.000 0.512 60 K N -1.704 118.645 120.400 -0.085 0.000 2.221 60 K HA 0.616 4.866 4.320 -0.116 0.000 0.243 60 K C 0.617 177.152 176.600 -0.107 0.000 0.968 60 K CA -1.103 55.151 56.287 -0.055 0.000 0.846 60 K CB 1.131 33.661 32.500 0.050 0.000 1.141 60 K HN -0.018 nan 8.250 nan 0.000 0.434 61 Y N 0.545 120.881 120.300 0.061 0.000 2.184 61 Y HA 0.061 4.543 4.550 -0.112 0.000 0.290 61 Y C 1.114 177.078 175.900 0.107 0.000 1.129 61 Y CA 1.222 59.359 58.100 0.063 0.000 1.144 61 Y CB 0.448 38.945 38.460 0.062 0.000 0.995 61 Y HN 0.808 nan 8.280 nan 0.000 0.513 62 G N -0.766 108.220 108.800 0.311 0.000 2.404 62 G HA2 0.482 4.372 3.960 -0.116 0.000 0.230 62 G HA3 0.482 4.372 3.960 -0.116 0.000 0.230 62 G C -1.691 173.459 174.900 0.417 0.000 1.516 62 G CA -0.501 44.807 45.100 0.346 0.000 1.026 62 G HN 0.440 nan 8.290 nan 0.000 0.660 63 A N 2.347 125.363 122.820 0.327 0.000 2.572 63 A HA 0.943 5.193 4.320 -0.116 0.000 0.295 63 A C -0.259 177.112 177.584 -0.355 0.000 1.072 63 A CA -0.741 51.322 52.037 0.044 0.000 0.691 63 A CB 1.812 20.818 19.000 0.010 0.000 1.291 63 A HN 1.236 nan 8.150 nan 0.000 0.404 64 R N 1.411 121.348 120.500 -0.939 0.000 2.312 64 R HA 0.294 4.564 4.340 -0.116 0.000 0.311 64 R C -0.899 175.110 176.300 -0.486 0.000 1.004 64 R CA -0.478 54.964 56.100 -1.098 0.000 0.902 64 R CB 0.828 30.147 30.300 -1.635 0.000 1.073 64 R HN 0.834 nan 8.270 nan 0.000 0.457 65 D N 3.130 123.340 120.400 -0.316 0.000 2.382 65 D HA 0.027 4.597 4.640 -0.116 0.000 0.245 65 D C 0.707 176.916 176.300 -0.152 0.000 1.120 65 D CA 0.346 54.242 54.000 -0.173 0.000 0.890 65 D CB 1.647 42.386 40.800 -0.103 0.000 1.201 65 D HN 0.691 nan 8.370 nan 0.000 0.433 66 A N 4.837 127.593 122.820 -0.107 0.000 1.851 66 A HA -0.205 4.045 4.320 -0.116 0.000 0.216 66 A C 1.702 179.251 177.584 -0.059 0.000 1.195 66 A CA 1.474 53.464 52.037 -0.079 0.000 0.622 66 A CB -0.251 18.718 19.000 -0.051 0.000 0.831 66 A HN 0.710 nan 8.150 nan 0.000 0.444 67 D N -0.679 119.694 120.400 -0.046 0.000 2.087 67 D HA -0.082 4.488 4.640 -0.116 0.000 0.203 67 D C 2.090 178.372 176.300 -0.031 0.000 0.976 67 D CA 2.093 56.074 54.000 -0.032 0.000 0.865 67 D CB -0.947 39.839 40.800 -0.024 0.000 1.005 67 D HN 0.369 nan 8.370 nan 0.000 0.449 68 T N 0.871 115.406 114.554 -0.033 0.000 2.822 68 T HA -0.176 4.104 4.350 -0.116 0.000 0.270 68 T C 0.928 175.616 174.700 -0.019 0.000 1.064 68 T CA 1.256 63.341 62.100 -0.024 0.000 1.131 68 T CB -0.057 68.795 68.868 -0.026 0.000 0.858 68 T HN 0.281 nan 8.240 nan 0.000 0.483 69 K N -0.427 119.942 120.400 -0.053 0.000 3.341 69 K HA -0.145 4.105 4.320 -0.116 0.000 0.305 69 K C -0.337 176.244 176.600 -0.031 0.000 1.270 69 K CA 0.329 56.576 56.287 -0.067 0.000 0.897 69 K CB -1.898 30.597 32.500 -0.007 0.000 1.264 69 K HN 0.444 nan 8.250 nan 0.000 0.468 70 I N 0.543 121.105 120.570 -0.013 0.000 2.396 70 I HA 0.174 4.274 4.170 -0.116 0.000 0.292 70 I C 0.466 176.630 176.117 0.078 0.000 0.999 70 I CA -0.570 60.808 61.300 0.129 0.000 1.310 70 I CB 0.560 38.600 38.000 0.068 0.000 1.404 70 I HN -0.002 nan 8.210 nan 0.000 0.496 71 W N 5.907 127.370 121.300 0.272 0.000 2.316 71 W HA 0.214 4.804 4.660 -0.116 0.000 0.311 71 W C 0.374 177.015 176.519 0.204 0.000 1.217 71 W CA -0.158 57.297 57.345 0.183 0.000 1.199 71 W CB 0.667 30.177 29.460 0.085 0.000 1.202 71 W HN 0.503 nan 8.180 nan 0.000 0.528 72 N N 1.671 120.570 118.700 0.332 0.000 2.725 72 N HA 0.786 5.456 4.740 -0.116 0.000 0.312 72 N C 0.622 176.267 175.510 0.225 0.000 1.295 72 N CA 0.033 53.218 53.050 0.225 0.000 0.914 72 N CB -0.185 38.375 38.487 0.122 0.000 1.177 72 N HN 0.674 nan 8.380 nan 0.000 0.601 73 G N -0.794 108.089 108.800 0.138 0.000 2.641 73 G HA2 -0.313 3.577 3.960 -0.116 0.000 0.254 73 G HA3 -0.313 3.577 3.960 -0.116 0.000 0.254 73 G C 0.642 175.589 174.900 0.079 0.000 1.315 73 G CA 0.544 45.701 45.100 0.095 0.000 0.907 73 G HN 0.667 nan 8.290 nan 0.000 0.572 74 M N -0.595 119.029 119.600 0.040 0.000 2.159 74 M HA -0.099 4.311 4.480 -0.116 0.000 0.263 74 M C 2.780 179.079 176.300 -0.002 0.000 1.063 74 M CA 1.946 57.250 55.300 0.007 0.000 1.110 74 M CB -0.529 32.065 32.600 -0.011 0.000 1.374 74 M HN 0.376 nan 8.290 nan 0.000 0.411 75 V N 0.300 120.233 119.914 0.032 0.000 2.343 75 V HA -0.207 3.844 4.120 -0.116 0.000 0.247 75 V C 2.589 178.619 176.094 -0.106 0.000 1.051 75 V CA 2.203 64.449 62.300 -0.090 0.000 1.036 75 V CB -1.679 30.107 31.823 -0.062 0.000 0.654 75 V HN 0.626 nan 8.190 nan 0.000 0.451 76 G N -0.415 108.448 108.800 0.105 0.000 2.421 76 G HA2 -0.218 3.672 3.960 -0.116 0.000 0.216 76 G HA3 -0.218 3.672 3.960 -0.116 0.000 0.216 76 G C 1.450 176.436 174.900 0.144 0.000 1.171 76 G CA 0.667 45.893 45.100 0.209 0.000 0.775 76 G HN 0.480 nan 8.290 nan 0.000 0.543 77 E N 0.468 120.723 120.200 0.093 0.000 2.130 77 E HA -0.105 4.175 4.350 -0.116 0.000 0.196 77 E C 2.651 179.241 176.600 -0.017 0.000 0.998 77 E CA 0.687 57.120 56.400 0.056 0.000 0.806 77 E CB -0.313 29.396 29.700 0.015 0.000 0.738 77 E HN 0.469 nan 8.360 nan 0.000 0.459 78 L N 0.085 121.248 121.223 -0.099 0.000 2.044 78 L HA -0.111 4.159 4.340 -0.116 0.000 0.205 78 L C 2.599 179.333 176.870 -0.226 0.000 1.075 78 L CA 0.548 55.289 54.840 -0.164 0.000 0.747 78 L CB -0.505 41.421 42.059 -0.222 0.000 0.903 78 L HN -0.036 nan 8.230 nan 0.000 0.435 79 V N -0.846 118.856 119.914 -0.353 0.000 2.332 79 V HA -0.300 3.750 4.120 -0.116 0.000 0.248 79 V C 1.721 177.493 176.094 -0.537 0.000 1.055 79 V CA 1.806 63.778 62.300 -0.547 0.000 1.038 79 V CB -0.630 30.688 31.823 -0.842 0.000 0.651 79 V HN 0.378 nan 8.190 nan 0.000 0.450 80 Y N 0.153 120.430 120.300 -0.038 0.000 2.493 80 Y HA 0.471 4.952 4.550 -0.114 0.000 0.275 80 Y C 1.783 177.667 175.900 -0.027 0.000 1.183 80 Y CA 0.037 58.128 58.100 -0.016 0.000 1.258 80 Y CB -0.265 38.200 38.460 0.009 0.000 1.108 80 Y HN 0.295 nan 8.280 nan 0.000 0.521 81 G N 0.204 109.016 108.800 0.020 0.000 2.153 81 G HA2 -0.316 3.574 3.960 -0.116 0.000 0.252 81 G HA3 -0.316 3.574 3.960 -0.116 0.000 0.252 81 G C 1.342 176.251 174.900 0.014 0.000 0.994 81 G CA 0.472 45.573 45.100 0.002 0.000 0.698 81 G HN 0.253 nan 8.290 nan 0.000 0.521 82 K N -0.353 120.067 120.400 0.034 0.000 2.305 82 K HA 0.473 4.723 4.320 -0.116 0.000 0.199 82 K C 1.224 177.822 176.600 -0.004 0.000 1.047 82 K CA 1.248 57.550 56.287 0.025 0.000 0.976 82 K CB 0.292 32.820 32.500 0.046 0.000 0.765 82 K HN 1.081 nan 8.250 nan 0.000 0.474 83 A N 0.596 123.401 122.820 -0.024 0.000 2.498 83 A HA 0.427 4.678 4.320 -0.116 0.000 0.298 83 A C -0.384 177.157 177.584 -0.072 0.000 1.075 83 A CA -0.659 51.351 52.037 -0.044 0.000 0.714 83 A CB 1.242 20.214 19.000 -0.046 0.000 1.299 83 A HN -0.070 nan 8.150 nan 0.000 0.407 84 D N -0.013 120.336 120.400 -0.087 0.000 2.327 84 D HA 0.206 4.776 4.640 -0.116 0.000 0.205 84 D C 0.106 176.321 176.300 -0.142 0.000 0.989 84 D CA 1.157 55.085 54.000 -0.120 0.000 0.873 84 D CB 0.768 41.480 40.800 -0.147 0.000 0.955 84 D HN 0.485 nan 8.370 nan 0.000 0.515 85 I N -0.407 120.088 120.570 -0.124 0.000 2.882 85 I HA 0.423 4.523 4.170 -0.116 0.000 0.298 85 I C -2.080 173.985 176.117 -0.087 0.000 1.462 85 I CA -0.810 60.418 61.300 -0.120 0.000 1.000 85 I CB 2.132 40.050 38.000 -0.137 0.000 1.340 85 I HN -0.205 nan 8.210 nan 0.000 0.462 86 A N 7.577 130.351 122.820 -0.077 0.000 2.318 86 A HA 0.805 5.055 4.320 -0.116 0.000 0.317 86 A C -1.089 176.489 177.584 -0.009 0.000 1.159 86 A CA -0.415 51.594 52.037 -0.046 0.000 0.799 86 A CB 0.760 19.734 19.000 -0.045 0.000 1.194 86 A HN 0.556 nan 8.150 nan 0.000 0.479 87 I N 2.570 123.127 120.570 -0.023 0.000 2.537 87 I HA 0.588 4.688 4.170 -0.116 0.000 0.276 87 I C 0.200 176.304 176.117 -0.021 0.000 1.063 87 I CA 0.107 61.386 61.300 -0.035 0.000 1.144 87 I CB 1.143 39.087 38.000 -0.092 0.000 1.252 87 I HN 0.813 nan 8.210 nan 0.000 0.480 88 A N 7.382 130.233 122.820 0.052 0.000 2.536 88 A HA 0.726 4.976 4.320 -0.116 0.000 0.293 88 A C -2.797 174.793 177.584 0.010 0.000 1.119 88 A CA -0.885 51.161 52.037 0.015 0.000 0.654 88 A CB 1.270 20.249 19.000 -0.035 0.000 1.291 88 A HN 0.310 nan 8.150 nan 0.000 0.439 89 P HA 0.278 nan 4.420 nan 0.000 0.226 89 P C -0.820 175.979 177.300 -0.835 0.000 1.783 89 P CA 0.142 62.489 63.100 -1.255 0.000 0.980 89 P CB -0.391 30.145 31.700 -1.940 0.000 1.967 90 L N 2.211 123.311 121.223 -0.204 0.000 2.260 90 L HA 0.307 4.577 4.340 -0.116 0.000 0.289 90 L C 0.091 177.036 176.870 0.126 0.000 1.057 90 L CA 0.168 55.062 54.840 0.089 0.000 0.811 90 L CB 0.608 42.849 42.059 0.303 0.000 1.184 90 L HN -0.033 nan 8.230 nan 0.000 0.429 91 T N 6.378 120.968 114.554 0.061 0.000 2.870 91 T HA 0.307 4.587 4.350 -0.116 0.000 0.300 91 T C 0.571 175.104 174.700 -0.278 0.000 0.989 91 T CA 0.026 62.114 62.100 -0.020 0.000 1.139 91 T CB 0.055 68.885 68.868 -0.063 0.000 0.920 91 T HN 0.415 nan 8.240 nan 0.000 0.537 92 I N 4.515 124.758 120.570 -0.544 0.000 2.421 92 I HA 0.192 4.293 4.170 -0.116 0.000 0.291 92 I C 1.120 176.979 176.117 -0.431 0.000 1.089 92 I CA -0.080 60.658 61.300 -0.937 0.000 1.354 92 I CB -0.000 37.524 38.000 -0.794 0.000 1.413 92 I HN 0.718 nan 8.210 nan 0.000 0.513 93 T N 2.686 117.081 114.554 -0.264 0.000 2.906 93 T HA 0.333 4.613 4.350 -0.116 0.000 0.295 93 T C 0.527 175.231 174.700 0.005 0.000 1.075 93 T CA -0.897 61.156 62.100 -0.079 0.000 1.005 93 T CB 1.951 70.821 68.868 0.004 0.000 1.136 93 T HN 0.362 nan 8.240 nan 0.000 0.498 94 L N 2.608 123.840 121.223 0.015 0.000 2.012 94 L HA -0.036 4.234 4.340 -0.116 0.000 0.210 94 L C 2.688 179.615 176.870 0.094 0.000 1.073 94 L CA 2.595 57.461 54.840 0.042 0.000 0.748 94 L CB -0.952 41.121 42.059 0.024 0.000 0.891 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 V N -2.365 117.625 119.914 0.127 0.000 2.407 95 V HA -0.241 3.809 4.120 -0.116 0.000 0.248 95 V C 2.550 178.805 176.094 0.269 0.000 1.055 95 V CA 1.990 64.420 62.300 0.218 0.000 1.049 95 V CB -1.068 30.909 31.823 0.256 0.000 0.662 95 V HN 0.487 nan 8.190 nan 0.000 0.455 96 R N 0.280 120.916 120.500 0.227 0.000 2.093 96 R HA -0.029 4.241 4.340 -0.116 0.000 0.224 96 R C 2.383 178.734 176.300 0.085 0.000 1.101 96 R CA 1.287 57.447 56.100 0.099 0.000 0.979 96 R CB -0.345 30.128 30.300 0.290 0.000 0.877 96 R HN 0.585 nan 8.270 nan 0.000 0.441 97 E N 1.477 121.810 120.200 0.222 0.000 2.204 97 E HA -0.183 4.097 4.350 -0.116 0.000 0.195 97 E C 1.172 177.801 176.600 0.048 0.000 0.990 97 E CA 1.316 57.831 56.400 0.192 0.000 0.821 97 E CB 0.103 29.904 29.700 0.168 0.000 0.750 97 E HN 0.332 nan 8.360 nan 0.000 0.477 98 E N -0.841 119.380 120.200 0.035 0.000 2.285 98 E HA -0.082 4.198 4.350 -0.116 0.000 0.194 98 E C 1.721 178.291 176.600 -0.049 0.000 0.997 98 E CA 1.122 57.530 56.400 0.015 0.000 0.845 98 E CB 0.370 30.108 29.700 0.064 0.000 0.782 98 E HN 0.382 nan 8.360 nan 0.000 0.491 99 V N -1.624 118.197 119.914 -0.154 0.000 3.572 99 V HA 0.275 4.325 4.120 -0.116 0.000 0.260 99 V C 0.736 176.621 176.094 -0.348 0.000 1.324 99 V CA -0.297 61.832 62.300 -0.285 0.000 1.068 99 V CB -0.193 31.316 31.823 -0.524 0.000 0.837 99 V HN 0.122 nan 8.190 nan 0.000 0.450 100 I N -2.732 117.629 120.570 -0.349 0.000 3.174 100 I HA 0.743 4.843 4.170 -0.116 0.000 0.313 100 I C -1.529 174.385 176.117 -0.337 0.000 1.155 100 I CA -0.811 60.256 61.300 -0.388 0.000 0.977 100 I CB 2.236 39.911 38.000 -0.542 0.000 1.248 100 I HN -0.191 nan 8.210 nan 0.000 0.453 101 D N 1.814 122.015 120.400 -0.332 0.000 2.229 101 D HA 0.584 5.154 4.640 -0.116 0.000 0.249 101 D C -1.317 174.788 176.300 -0.324 0.000 1.027 101 D CA 0.299 54.172 54.000 -0.211 0.000 0.923 101 D CB 1.894 42.622 40.800 -0.121 0.000 1.174 101 D HN 0.311 nan 8.370 nan 0.000 0.443 102 F N 0.137 120.072 119.950 -0.025 0.000 2.565 102 F HA 0.251 4.726 4.527 -0.087 0.000 0.313 102 F C 0.843 176.654 175.800 0.018 0.000 1.091 102 F CA -0.804 57.198 58.000 0.003 0.000 0.915 102 F CB 1.626 40.627 39.000 0.002 0.000 1.208 102 F HN 0.140 nan 8.300 nan 0.000 0.453 103 S N 1.893 117.757 115.700 0.274 0.000 2.655 103 S HA 0.468 4.868 4.470 -0.116 0.000 0.265 103 S C -0.161 174.539 174.600 0.165 0.000 1.240 103 S CA -1.048 57.258 58.200 0.178 0.000 0.986 103 S CB 0.732 64.037 63.200 0.175 0.000 0.985 103 S HN 0.386 nan 8.310 nan 0.000 0.562 104 K N 1.942 122.407 120.400 0.109 0.000 2.440 104 K HA 0.219 4.469 4.320 -0.116 0.000 0.270 104 K C -2.268 174.382 176.600 0.084 0.000 0.980 104 K CA -1.588 54.739 56.287 0.066 0.000 0.953 104 K CB -0.442 32.086 32.500 0.047 0.000 0.925 104 K HN 0.549 nan 8.250 nan 0.000 0.497 105 P HA -0.047 nan 4.420 nan 0.000 0.266 105 P C 0.068 177.391 177.300 0.039 0.000 1.195 105 P CA 0.206 63.270 63.100 -0.060 0.000 0.768 105 P CB 0.138 31.736 31.700 -0.169 0.000 0.838 106 F N 0.818 120.824 119.950 0.094 0.000 2.695 106 F HA 0.548 5.029 4.527 -0.078 0.000 0.303 106 F C 0.448 176.330 175.800 0.137 0.000 1.091 106 F CA -0.572 57.507 58.000 0.131 0.000 1.300 106 F CB 0.278 39.395 39.000 0.194 0.000 1.071 106 F HN 0.133 nan 8.300 nan 0.000 0.578 107 M N 0.626 120.051 119.600 -0.293 0.000 2.373 107 M HA 0.421 4.831 4.480 -0.116 0.000 0.290 107 M C -1.616 174.427 176.300 -0.429 0.000 1.143 107 M CA -0.194 54.955 55.300 -0.252 0.000 0.949 107 M CB 1.974 34.476 32.600 -0.164 0.000 1.756 107 M HN -0.083 nan 8.290 nan 0.000 0.494 108 S N 4.282 119.783 115.700 -0.331 0.000 2.617 108 S HA 0.947 5.347 4.470 -0.116 0.000 0.283 108 S C -0.880 173.479 174.600 -0.402 0.000 1.189 108 S CA -0.758 57.229 58.200 -0.355 0.000 1.036 108 S CB 1.462 64.526 63.200 -0.228 0.000 1.014 108 S HN 0.640 nan 8.310 nan 0.000 0.522 109 L N -1.237 119.738 121.223 -0.413 0.000 2.933 109 L HA 1.042 5.312 4.340 -0.116 0.000 0.271 109 L C -0.592 176.099 176.870 -0.298 0.000 1.071 109 L CA -1.007 53.617 54.840 -0.360 0.000 0.938 109 L CB 1.278 43.033 42.059 -0.506 0.000 1.534 109 L HN 0.760 nan 8.230 nan 0.000 0.396 110 G N 0.069 108.722 108.800 -0.245 0.000 2.720 110 G HA2 0.607 4.497 3.960 -0.116 0.000 0.295 110 G HA3 0.607 4.497 3.960 -0.116 0.000 0.295 110 G C -1.341 173.413 174.900 -0.244 0.000 1.437 110 G CA -0.907 44.041 45.100 -0.254 0.000 0.886 110 G HN 0.730 nan 8.290 nan 0.000 0.509 111 I N 1.790 122.153 120.570 -0.345 0.000 2.710 111 I HA 0.268 4.368 4.170 -0.116 0.000 0.286 111 I C 0.973 176.961 176.117 -0.216 0.000 1.181 111 I CA 0.556 61.663 61.300 -0.322 0.000 1.430 111 I CB 0.928 38.591 38.000 -0.562 0.000 1.367 111 I HN 0.602 nan 8.210 nan 0.000 0.577 112 S N 6.417 122.043 115.700 -0.123 0.000 2.697 112 S HA 0.725 5.125 4.470 -0.116 0.000 0.289 112 S C -0.747 173.828 174.600 -0.042 0.000 1.149 112 S CA -0.985 57.175 58.200 -0.067 0.000 0.850 112 S CB 1.854 65.038 63.200 -0.027 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.491 113 I N 1.445 122.004 120.570 -0.020 0.000 2.404 113 I HA 0.425 4.525 4.170 -0.116 0.000 0.293 113 I C -0.385 175.744 176.117 0.022 0.000 0.992 113 I CA -0.526 60.763 61.300 -0.017 0.000 1.149 113 I CB 1.773 39.753 38.000 -0.033 0.000 1.315 113 I HN 0.616 nan 8.210 nan 0.000 0.446 114 M N 8.376 128.007 119.600 0.053 0.000 2.227 114 M HA 0.630 5.041 4.480 -0.116 0.000 0.335 114 M C -1.218 175.132 176.300 0.085 0.000 1.053 114 M CA -0.544 54.816 55.300 0.100 0.000 0.973 114 M CB 1.466 34.178 32.600 0.188 0.000 1.623 114 M HN 0.620 nan 8.290 nan 0.000 0.434 115 I N 1.012 121.622 120.570 0.068 0.000 2.892 115 I HA 0.650 4.750 4.170 -0.116 0.000 0.306 115 I C -1.074 175.082 176.117 0.066 0.000 1.078 115 I CA -1.201 60.133 61.300 0.057 0.000 1.032 115 I CB 1.870 39.889 38.000 0.031 0.000 1.229 115 I HN 0.595 nan 8.210 nan 0.000 0.435 116 K N 3.043 123.483 120.400 0.067 0.000 2.322 116 K HA 0.266 4.516 4.320 -0.116 0.000 0.283 116 K C -0.467 176.160 176.600 0.045 0.000 1.042 116 K CA -0.101 56.222 56.287 0.060 0.000 0.958 116 K CB 0.721 33.260 32.500 0.065 0.000 0.984 116 K HN 0.562 nan 8.250 nan 0.000 0.473 117 K N 2.463 122.886 120.400 0.038 0.000 2.550 117 K HA -0.004 4.247 4.320 -0.116 0.000 0.280 117 K C 0.798 177.414 176.600 0.027 0.000 0.987 117 K CA 1.416 57.721 56.287 0.030 0.000 1.048 117 K CB 0.090 32.606 32.500 0.027 0.000 0.879 117 K HN 0.936 nan 8.250 nan 0.000 0.491 118 G N 2.100 110.914 108.800 0.023 0.000 2.213 118 G HA2 -0.247 3.643 3.960 -0.116 0.000 0.236 118 G HA3 -0.247 3.643 3.960 -0.116 0.000 0.236 118 G C 0.222 175.133 174.900 0.019 0.000 0.991 118 G CA 0.019 45.131 45.100 0.020 0.000 0.629 118 G HN 0.585 nan 8.290 nan 0.000 0.517 119 T N 4.266 118.834 114.554 0.022 0.000 2.853 119 T HA 0.439 4.719 4.350 -0.116 0.000 0.298 119 T C -1.514 173.193 174.700 0.011 0.000 0.978 119 T CA 0.282 62.395 62.100 0.020 0.000 1.152 119 T CB 1.519 70.401 68.868 0.024 0.000 0.914 119 T HN 0.241 nan 8.240 nan 0.000 0.539 120 P HA 0.259 nan 4.420 nan 0.000 0.235 120 P C -0.923 176.374 177.300 -0.005 0.000 1.765 120 P CA -0.070 63.031 63.100 0.002 0.000 1.034 120 P CB -0.257 31.445 31.700 0.003 0.000 1.984 121 I N 1.578 122.143 120.570 -0.008 0.000 2.548 121 I HA 0.203 4.303 4.170 -0.116 0.000 0.287 121 I C 0.913 177.021 176.117 -0.016 0.000 1.103 121 I CA -0.531 60.756 61.300 -0.021 0.000 1.049 121 I CB 2.321 40.299 38.000 -0.037 0.000 1.232 121 I HN 0.082 nan 8.210 nan 0.000 0.429 122 E N 2.817 123.008 120.200 -0.016 0.000 2.434 122 E HA 0.121 4.401 4.350 -0.116 0.000 0.207 122 E C 0.278 176.874 176.600 -0.007 0.000 0.929 122 E CA 0.159 56.555 56.400 -0.008 0.000 1.001 122 E CB 1.084 30.782 29.700 -0.004 0.000 1.016 122 E HN 0.698 nan 8.360 nan 0.000 0.502 123 S N -1.063 114.629 115.700 -0.013 0.000 2.705 123 S HA 0.623 5.023 4.470 -0.116 0.000 0.280 123 S C 0.706 175.301 174.600 -0.008 0.000 1.174 123 S CA -0.326 57.876 58.200 0.003 0.000 0.823 123 S CB 1.290 64.501 63.200 0.017 0.000 1.162 123 S HN -0.022 nan 8.310 nan 0.000 0.487 124 A N 0.392 123.243 122.820 0.051 0.000 1.929 124 A HA 0.037 4.288 4.320 -0.116 0.000 0.216 124 A C 1.947 179.557 177.584 0.043 0.000 1.176 124 A CA 1.646 53.732 52.037 0.082 0.000 0.628 124 A CB -1.156 18.047 19.000 0.338 0.000 0.816 124 A HN 0.926 nan 8.150 nan 0.000 0.444 125 E N -0.120 120.108 120.200 0.047 0.000 2.085 125 E HA -0.247 4.034 4.350 -0.116 0.000 0.194 125 E C 1.283 177.874 176.600 -0.015 0.000 0.994 125 E CA 1.385 57.792 56.400 0.011 0.000 0.801 125 E CB -0.119 29.580 29.700 -0.002 0.000 0.743 125 E HN 0.520 nan 8.360 nan 0.000 0.453 126 D N 0.496 120.880 120.400 -0.026 0.000 2.104 126 D HA -0.182 4.388 4.640 -0.116 0.000 0.194 126 D C 2.117 178.376 176.300 -0.067 0.000 0.994 126 D CA 0.853 54.830 54.000 -0.038 0.000 0.830 126 D CB -0.301 40.477 40.800 -0.037 0.000 0.959 126 D HN 0.237 nan 8.370 nan 0.000 0.452 127 L N 0.923 122.064 121.223 -0.135 0.000 2.012 127 L HA -0.199 4.071 4.340 -0.116 0.000 0.210 127 L C 2.555 179.339 176.870 -0.144 0.000 1.073 127 L CA 1.574 56.257 54.840 -0.261 0.000 0.748 127 L CB -0.647 41.012 42.059 -0.667 0.000 0.891 127 L HN 0.095 nan 8.230 nan 0.000 0.431 128 S N -0.622 115.027 115.700 -0.084 0.000 2.469 128 S HA -0.181 4.220 4.470 -0.116 0.000 0.238 128 S C 1.615 176.233 174.600 0.030 0.000 0.998 128 S CA 0.942 59.170 58.200 0.046 0.000 0.957 128 S CB -0.282 62.968 63.200 0.083 0.000 0.764 128 S HN 0.412 nan 8.310 nan 0.000 0.514 129 K N 0.823 121.223 120.400 -0.000 0.000 2.397 129 K HA 0.185 4.435 4.320 -0.116 0.000 0.202 129 K C 0.082 176.676 176.600 -0.010 0.000 1.022 129 K CA -0.109 56.177 56.287 -0.002 0.000 1.141 129 K CB 0.343 32.840 32.500 -0.005 0.000 0.857 129 K HN 0.689 nan 8.250 nan 0.000 0.514 130 Q N -1.627 118.162 119.800 -0.019 0.000 2.553 130 Q HA 0.274 4.544 4.340 -0.116 0.000 0.293 130 Q C 0.284 176.250 176.000 -0.056 0.000 1.038 130 Q CA -0.868 54.919 55.803 -0.026 0.000 0.777 130 Q CB 1.184 29.911 28.738 -0.019 0.000 1.487 130 Q HN -0.028 nan 8.270 nan 0.000 0.426 131 T N -4.140 110.380 114.554 -0.057 0.000 2.986 131 T HA 0.151 4.431 4.350 -0.116 0.000 0.264 131 T C 1.063 175.730 174.700 -0.055 0.000 0.964 131 T CA 0.516 62.559 62.100 -0.095 0.000 0.895 131 T CB 0.094 68.927 68.868 -0.058 0.000 1.163 131 T HN 0.542 nan 8.240 nan 0.000 0.517 132 E N 2.003 122.190 120.200 -0.021 0.000 2.077 132 E HA 0.054 4.334 4.350 -0.116 0.000 0.193 132 E C 0.220 176.831 176.600 0.018 0.000 0.989 132 E CA 0.868 57.269 56.400 0.002 0.000 0.800 132 E CB -0.412 29.292 29.700 0.007 0.000 0.746 132 E HN 0.716 nan 8.360 nan 0.000 0.452 133 I N 1.394 121.976 120.570 0.020 0.000 2.304 133 I HA 0.330 4.430 4.170 -0.116 0.000 0.291 133 I C 0.118 176.280 176.117 0.075 0.000 1.018 133 I CA -0.751 60.583 61.300 0.057 0.000 1.260 133 I CB 1.364 39.395 38.000 0.051 0.000 1.390 133 I HN 0.090 nan 8.210 nan 0.000 0.475 134 A N 6.989 129.877 122.820 0.113 0.000 2.287 134 A HA 0.720 4.970 4.320 -0.116 0.000 0.273 134 A C -0.884 176.761 177.584 0.101 0.000 1.091 134 A CA 0.003 52.115 52.037 0.126 0.000 0.817 134 A CB 0.477 19.644 19.000 0.278 0.000 1.069 134 A HN 0.728 nan 8.150 nan 0.000 0.492 135 Y N -2.738 117.589 120.300 0.045 0.000 2.565 135 Y HA 0.700 5.180 4.550 -0.116 0.000 0.330 135 Y C -0.100 175.762 175.900 -0.063 0.000 1.150 135 Y CA -0.493 57.449 58.100 -0.264 0.000 1.055 135 Y CB 0.573 38.901 38.460 -0.219 0.000 1.337 135 Y HN 1.162 nan 8.280 nan 0.000 0.457 136 G N 0.134 108.971 108.800 0.061 0.000 2.782 136 G HA2 0.696 4.586 3.960 -0.116 0.000 0.304 136 G HA3 0.696 4.586 3.960 -0.116 0.000 0.304 136 G C -1.175 173.844 174.900 0.197 0.000 1.315 136 G CA -0.368 44.777 45.100 0.075 0.000 0.791 136 G HN 1.286 nan 8.290 nan 0.000 0.519 137 T N -2.825 111.937 114.554 0.347 0.000 2.696 137 T HA 0.649 4.929 4.350 -0.116 0.000 0.291 137 T C -0.795 174.245 174.700 0.567 0.000 1.095 137 T CA -0.636 61.646 62.100 0.303 0.000 1.026 137 T CB 1.301 70.369 68.868 0.332 0.000 1.390 137 T HN 0.893 nan 8.240 nan 0.000 0.513 138 L N 1.571 123.041 121.223 0.412 0.000 2.461 138 L HA 0.322 4.592 4.340 -0.116 0.000 0.272 138 L C 1.269 178.351 176.870 0.353 0.000 1.197 138 L CA 0.388 55.479 54.840 0.418 0.000 0.836 138 L CB 0.297 42.548 42.059 0.319 0.000 1.105 138 L HN 0.910 nan 8.230 nan 0.000 0.477 139 D N 0.396 120.965 120.400 0.283 0.000 2.378 139 D HA -0.008 4.562 4.640 -0.116 0.000 0.222 139 D C -0.142 176.174 176.300 0.027 0.000 0.980 139 D CA 1.050 55.121 54.000 0.119 0.000 0.907 139 D CB 0.231 41.105 40.800 0.123 0.000 0.899 139 D HN 0.596 nan 8.370 nan 0.000 0.527 140 S N -2.731 113.033 115.700 0.106 0.000 2.587 140 S HA 0.730 5.130 4.470 -0.116 0.000 0.269 140 S C -0.082 174.600 174.600 0.138 0.000 1.154 140 S CA -0.310 57.943 58.200 0.089 0.000 0.824 140 S CB 1.687 64.941 63.200 0.090 0.000 1.118 140 S HN 0.440 nan 8.310 nan 0.000 0.462 141 G N 0.800 109.668 108.800 0.114 0.000 2.408 141 G HA2 0.227 4.117 3.960 -0.116 0.000 0.682 141 G HA3 0.227 4.117 3.960 -0.116 0.000 0.682 141 G C 0.506 175.436 174.900 0.051 0.000 1.303 141 G CA 0.435 45.593 45.100 0.096 0.000 0.966 141 G HN 2.015 nan 8.290 nan 0.000 0.560 142 S N -1.443 114.259 115.700 0.003 0.000 2.419 142 S HA -0.080 4.321 4.470 -0.116 0.000 0.233 142 S C 2.116 176.726 174.600 0.017 0.000 1.016 142 S CA 2.574 60.772 58.200 -0.003 0.000 0.974 142 S CB -0.376 62.793 63.200 -0.051 0.000 0.786 142 S HN 1.033 nan 8.310 nan 0.000 0.492 143 T N 2.058 116.629 114.554 0.027 0.000 2.770 143 T HA 0.044 4.324 4.350 -0.116 0.000 0.263 143 T C 1.753 176.621 174.700 0.280 0.000 1.039 143 T CA 1.333 63.492 62.100 0.098 0.000 1.142 143 T CB -0.257 68.658 68.868 0.078 0.000 0.868 143 T HN 0.521 nan 8.240 nan 0.000 0.435 144 K N 1.134 121.673 120.400 0.231 0.000 2.063 144 K HA -0.144 4.106 4.320 -0.116 0.000 0.208 144 K C 2.191 178.814 176.600 0.038 0.000 1.048 144 K CA 1.457 57.893 56.287 0.248 0.000 0.928 144 K CB -0.037 32.549 32.500 0.143 0.000 0.713 144 K HN 0.393 nan 8.250 nan 0.000 0.442 145 E N -0.316 119.878 120.200 -0.010 0.000 2.153 145 E HA -0.204 4.076 4.350 -0.116 0.000 0.194 145 E C 1.806 178.317 176.600 -0.148 0.000 0.988 145 E CA 1.095 57.426 56.400 -0.115 0.000 0.811 145 E CB -0.208 29.463 29.700 -0.049 0.000 0.746 145 E HN 0.332 nan 8.360 nan 0.000 0.466 146 F N 0.773 120.598 119.950 -0.207 0.000 2.095 146 F HA -0.241 4.217 4.527 -0.114 0.000 0.298 146 F C 1.780 177.339 175.800 -0.402 0.000 1.104 146 F CA 1.508 59.312 58.000 -0.326 0.000 1.232 146 F CB -0.272 38.462 39.000 -0.444 0.000 0.987 146 F HN -0.103 nan 8.300 nan 0.000 0.475 147 F N 0.520 120.349 119.950 -0.202 0.000 2.146 147 F HA -0.057 4.403 4.527 -0.112 0.000 0.298 147 F C 2.738 178.101 175.800 -0.728 0.000 1.096 147 F CA 1.713 59.550 58.000 -0.273 0.000 1.275 147 F CB -0.876 38.238 39.000 0.189 0.000 1.008 147 F HN -0.118 nan 8.300 nan 0.000 0.480 148 R N 0.741 120.574 120.500 -1.111 0.000 2.083 148 R HA -0.154 4.117 4.340 -0.116 0.000 0.237 148 R C 2.201 178.077 176.300 -0.705 0.000 1.137 148 R CA 1.732 56.864 56.100 -1.612 0.000 0.951 148 R CB -0.151 29.447 30.300 -1.171 0.000 0.851 148 R HN 0.208 nan 8.270 nan 0.000 0.434 149 R N 0.043 120.255 120.500 -0.481 0.000 2.161 149 R HA 0.073 4.343 4.340 -0.116 0.000 0.213 149 R C 1.069 177.198 176.300 -0.285 0.000 1.055 149 R CA 0.275 56.192 56.100 -0.305 0.000 0.996 149 R CB -0.091 30.064 30.300 -0.241 0.000 0.901 149 R HN 0.041 nan 8.270 nan 0.000 0.456 150 S N 1.083 116.536 115.700 -0.411 0.000 2.561 150 S HA -0.077 4.323 4.470 -0.116 0.000 0.294 150 S C 0.761 175.280 174.600 -0.135 0.000 1.294 150 S CA 0.423 58.412 58.200 -0.353 0.000 1.055 150 S CB 0.518 63.424 63.200 -0.490 0.000 0.819 150 S HN 0.224 nan 8.310 nan 0.000 0.503 151 K N 3.255 123.599 120.400 -0.093 0.000 2.358 151 K HA 0.290 4.540 4.320 -0.116 0.000 0.200 151 K C -0.053 176.530 176.600 -0.029 0.000 1.030 151 K CA -0.034 56.229 56.287 -0.040 0.000 1.097 151 K CB 0.255 32.731 32.500 -0.041 0.000 0.862 151 K HN 0.592 nan 8.250 nan 0.000 0.534 152 I N 1.782 122.331 120.570 -0.036 0.000 2.533 152 I HA -0.066 4.034 4.170 -0.116 0.000 0.284 152 I C 1.655 177.704 176.117 -0.114 0.000 1.109 152 I CA -0.291 60.945 61.300 -0.107 0.000 1.412 152 I CB 1.184 39.059 38.000 -0.209 0.000 1.396 152 I HN 0.148 nan 8.210 nan 0.000 0.543 153 A N 6.727 129.478 122.820 -0.115 0.000 1.870 153 A HA -0.202 4.048 4.320 -0.116 0.000 0.219 153 A C 2.183 179.735 177.584 -0.054 0.000 1.224 153 A CA 2.372 54.370 52.037 -0.065 0.000 0.650 153 A CB -0.938 18.020 19.000 -0.069 0.000 0.836 153 A HN 0.625 nan 8.150 nan 0.000 0.454 154 V N -0.935 118.872 119.914 -0.178 0.000 2.282 154 V HA -0.285 3.765 4.120 -0.116 0.000 0.249 154 V C 2.415 178.592 176.094 0.138 0.000 1.057 154 V CA 2.393 64.629 62.300 -0.105 0.000 1.032 154 V CB -1.087 30.585 31.823 -0.251 0.000 0.645 154 V HN 0.561 nan 8.190 nan 0.000 0.447 155 F N 0.514 120.584 119.950 0.200 0.000 2.259 155 F HA -0.049 4.409 4.527 -0.115 0.000 0.298 155 F C 2.222 178.248 175.800 0.376 0.000 1.088 155 F CA 1.140 59.347 58.000 0.344 0.000 1.358 155 F CB -1.142 37.941 39.000 0.138 0.000 1.040 155 F HN 0.284 nan 8.300 nan 0.000 0.505 156 D N 0.428 121.051 120.400 0.372 0.000 2.144 156 D HA -0.178 4.393 4.640 -0.116 0.000 0.200 156 D C 2.203 178.718 176.300 0.359 0.000 0.978 156 D CA 1.215 55.415 54.000 0.333 0.000 0.833 156 D CB -0.089 40.822 40.800 0.185 0.000 0.961 156 D HN 0.173 nan 8.370 nan 0.000 0.470 157 K N -0.573 119.996 120.400 0.282 0.000 2.057 157 K HA -0.122 4.129 4.320 -0.116 0.000 0.207 157 K C 2.180 178.976 176.600 0.327 0.000 1.049 157 K CA 1.083 57.515 56.287 0.242 0.000 0.931 157 K CB -0.066 32.536 32.500 0.170 0.000 0.714 157 K HN 0.198 nan 8.250 nan 0.000 0.440 158 M N -0.459 119.400 119.600 0.431 0.000 2.117 158 M HA -0.198 4.212 4.480 -0.116 0.000 0.262 158 M C 2.072 178.664 176.300 0.485 0.000 1.065 158 M CA 1.543 57.155 55.300 0.521 0.000 1.114 158 M CB -0.442 32.466 32.600 0.513 0.000 1.361 158 M HN 0.416 nan 8.290 nan 0.000 0.408 159 W N 1.185 122.676 121.300 0.318 0.000 2.355 159 W HA -0.190 4.403 4.660 -0.112 0.000 0.309 159 W C 1.717 178.339 176.519 0.171 0.000 1.206 159 W CA 1.730 59.224 57.345 0.248 0.000 1.284 159 W CB -0.326 29.305 29.460 0.285 0.000 1.145 159 W HN 0.158 nan 8.180 nan 0.000 0.502 160 T N 0.423 115.052 114.554 0.125 0.000 2.737 160 T HA -0.325 3.955 4.350 -0.116 0.000 0.269 160 T C 1.276 175.910 174.700 -0.110 0.000 1.040 160 T CA 2.123 64.201 62.100 -0.036 0.000 1.142 160 T CB -0.805 68.120 68.868 0.095 0.000 0.861 160 T HN 0.425 nan 8.240 nan 0.000 0.456 161 Y N 1.397 121.626 120.300 -0.119 0.000 2.176 161 Y HA 0.035 4.515 4.550 -0.117 0.000 0.291 161 Y C 2.278 177.989 175.900 -0.315 0.000 1.122 161 Y CA 1.060 59.047 58.100 -0.187 0.000 1.128 161 Y CB -0.495 37.865 38.460 -0.167 0.000 1.005 161 Y HN 0.071 nan 8.280 nan 0.000 0.509 162 M N 1.162 120.313 119.600 -0.749 0.000 2.080 162 M HA -0.231 4.179 4.480 -0.116 0.000 0.260 162 M C 2.359 178.216 176.300 -0.738 0.000 1.068 162 M CA 2.400 57.149 55.300 -0.918 0.000 1.109 162 M CB -0.581 31.756 32.600 -0.439 0.000 1.342 162 M HN 0.376 nan 8.290 nan 0.000 0.405 163 R N -0.381 119.666 120.500 -0.755 0.000 2.127 163 R HA -0.063 4.207 4.340 -0.116 0.000 0.238 163 R C 1.445 177.536 176.300 -0.349 0.000 1.134 163 R CA 1.835 57.557 56.100 -0.629 0.000 0.975 163 R CB -0.622 29.039 30.300 -1.066 0.000 0.865 163 R HN 0.195 nan 8.270 nan 0.000 0.447 164 S N 0.283 115.746 115.700 -0.395 0.000 2.524 164 S HA 0.310 4.710 4.470 -0.116 0.000 0.215 164 S C 0.569 174.993 174.600 -0.292 0.000 0.986 164 S CA -0.036 58.001 58.200 -0.270 0.000 0.911 164 S CB 0.775 63.852 63.200 -0.205 0.000 0.805 164 S HN 0.532 nan 8.310 nan 0.000 0.501 165 A N 2.289 124.819 122.820 -0.483 0.000 2.540 165 A HA 0.327 4.578 4.320 -0.116 0.000 0.239 165 A C 0.188 177.618 177.584 -0.256 0.000 1.061 165 A CA 0.405 52.166 52.037 -0.459 0.000 0.758 165 A CB 0.203 18.722 19.000 -0.802 0.000 0.991 165 A HN 0.161 nan 8.150 nan 0.000 0.502 166 E N 2.462 122.565 120.200 -0.161 0.000 2.246 166 E HA 0.434 4.714 4.350 -0.116 0.000 0.266 166 E C -2.220 174.338 176.600 -0.070 0.000 0.880 166 E CA -1.311 55.030 56.400 -0.098 0.000 0.762 166 E CB 1.424 31.082 29.700 -0.070 0.000 1.180 166 E HN 0.747 nan 8.360 nan 0.000 0.416 167 P HA 0.093 nan 4.420 nan 0.000 0.272 167 P C 0.128 177.373 177.300 -0.091 0.000 1.240 167 P CA -0.414 62.648 63.100 -0.063 0.000 0.791 167 P CB 0.687 32.355 31.700 -0.052 0.000 0.978 168 S N -0.250 115.411 115.700 -0.066 0.000 2.573 168 S HA -0.012 4.389 4.470 -0.116 0.000 0.297 168 S C 1.174 175.692 174.600 -0.136 0.000 1.280 168 S CA -0.165 57.994 58.200 -0.068 0.000 1.061 168 S CB -0.148 63.090 63.200 0.064 0.000 0.812 168 S HN 0.357 nan 8.310 nan 0.000 0.500 169 V N 3.266 122.985 119.914 -0.326 0.000 3.647 169 V HA 0.424 4.474 4.120 -0.116 0.000 0.279 169 V C 0.219 176.204 176.094 -0.183 0.000 1.314 169 V CA -0.166 61.986 62.300 -0.247 0.000 1.125 169 V CB -1.114 30.500 31.823 -0.349 0.000 0.907 169 V HN 0.609 nan 8.190 nan 0.000 0.434 170 F N 1.625 121.642 119.950 0.111 0.000 2.370 170 F HA 0.710 5.166 4.527 -0.118 0.000 0.324 170 F C 0.343 176.229 175.800 0.142 0.000 1.116 170 F CA -0.633 57.470 58.000 0.171 0.000 1.123 170 F CB 1.469 40.549 39.000 0.132 0.000 1.238 170 F HN 0.044 nan 8.300 nan 0.000 0.536 171 V N -0.193 119.955 119.914 0.390 0.000 3.102 171 V HA 0.578 4.629 4.120 -0.116 0.000 0.312 171 V C 0.471 176.695 176.094 0.216 0.000 1.135 171 V CA -1.165 61.269 62.300 0.222 0.000 1.022 171 V CB 2.098 33.998 31.823 0.129 0.000 1.056 171 V HN 0.759 nan 8.190 nan 0.000 0.436 172 R N 0.654 121.236 120.500 0.137 0.000 2.093 172 R HA 0.164 4.434 4.340 -0.116 0.000 0.224 172 R C 0.781 177.163 176.300 0.136 0.000 1.101 172 R CA 1.532 57.704 56.100 0.120 0.000 0.979 172 R CB -0.044 30.300 30.300 0.073 0.000 0.877 172 R HN 0.993 nan 8.270 nan 0.000 0.441 173 T N -4.782 109.849 114.554 0.129 0.000 2.883 173 T HA 0.219 4.500 4.350 -0.116 0.000 0.296 173 T C 0.809 175.611 174.700 0.170 0.000 1.117 173 T CA -0.851 61.336 62.100 0.145 0.000 1.006 173 T CB 2.022 70.941 68.868 0.085 0.000 1.191 173 T HN -0.186 nan 8.240 nan 0.000 0.508 174 T N 1.190 115.880 114.554 0.227 0.000 2.746 174 T HA -0.029 4.251 4.350 -0.116 0.000 0.267 174 T C 2.385 177.151 174.700 0.109 0.000 1.039 174 T CA 1.662 63.924 62.100 0.271 0.000 1.142 174 T CB -0.841 68.219 68.868 0.320 0.000 0.866 174 T HN 0.847 nan 8.240 nan 0.000 0.444 175 A N 1.612 124.487 122.820 0.092 0.000 1.940 175 A HA -0.188 4.062 4.320 -0.116 0.000 0.219 175 A C 2.196 179.771 177.584 -0.016 0.000 1.176 175 A CA 1.792 53.858 52.037 0.048 0.000 0.631 175 A CB -0.549 18.482 19.000 0.051 0.000 0.814 175 A HN 0.591 nan 8.150 nan 0.000 0.446 176 E N -0.875 119.306 120.200 -0.033 0.000 2.106 176 E HA -0.074 4.207 4.350 -0.116 0.000 0.192 176 E C 2.176 178.659 176.600 -0.194 0.000 0.984 176 E CA 0.669 57.022 56.400 -0.079 0.000 0.806 176 E CB -0.351 29.324 29.700 -0.041 0.000 0.750 176 E HN 0.614 nan 8.360 nan 0.000 0.458 177 G N 0.911 109.493 108.800 -0.363 0.000 2.418 177 G HA2 -0.234 3.656 3.960 -0.116 0.000 0.217 177 G HA3 -0.234 3.656 3.960 -0.116 0.000 0.217 177 G C 1.741 176.332 174.900 -0.515 0.000 1.158 177 G CA 0.730 45.302 45.100 -0.880 0.000 0.771 177 G HN 0.113 nan 8.290 nan 0.000 0.545 178 V N 1.616 121.364 119.914 -0.278 0.000 2.295 178 V HA -0.135 3.916 4.120 -0.116 0.000 0.246 178 V C 3.347 179.425 176.094 -0.027 0.000 1.049 178 V CA 2.025 64.296 62.300 -0.049 0.000 1.024 178 V CB -0.930 30.913 31.823 0.034 0.000 0.648 178 V HN 0.473 nan 8.190 nan 0.000 0.447 179 A N -0.059 122.730 122.820 -0.052 0.000 1.908 179 A HA -0.291 3.959 4.320 -0.116 0.000 0.218 179 A C 2.400 179.953 177.584 -0.051 0.000 1.181 179 A CA 2.252 54.266 52.037 -0.038 0.000 0.627 179 A CB -0.594 18.380 19.000 -0.044 0.000 0.818 179 A HN 0.500 nan 8.150 nan 0.000 0.445 180 R N -0.575 119.860 120.500 -0.108 0.000 2.092 180 R HA -0.075 4.195 4.340 -0.116 0.000 0.231 180 R C 1.925 178.226 176.300 0.001 0.000 1.119 180 R CA 1.587 57.588 56.100 -0.165 0.000 0.970 180 R CB -0.357 29.677 30.300 -0.443 0.000 0.864 180 R HN 0.313 nan 8.270 nan 0.000 0.440 181 V N 0.883 120.888 119.914 0.152 0.000 2.295 181 V HA -0.233 3.817 4.120 -0.116 0.000 0.246 181 V C 2.338 178.507 176.094 0.125 0.000 1.049 181 V CA 1.963 64.412 62.300 0.249 0.000 1.024 181 V CB -0.483 31.473 31.823 0.222 0.000 0.648 181 V HN 0.374 nan 8.190 nan 0.000 0.447 182 R N 0.664 121.207 120.500 0.072 0.000 2.120 182 R HA -0.156 4.114 4.340 -0.116 0.000 0.234 182 R C 2.161 178.480 176.300 0.033 0.000 1.123 182 R CA 1.605 57.732 56.100 0.046 0.000 0.975 182 R CB -0.223 30.094 30.300 0.029 0.000 0.866 182 R HN 0.674 nan 8.270 nan 0.000 0.446 183 K N -0.877 119.534 120.400 0.020 0.000 2.374 183 K HA 0.196 4.446 4.320 -0.116 0.000 0.196 183 K C 0.845 177.454 176.600 0.015 0.000 1.023 183 K CA 0.424 56.715 56.287 0.008 0.000 1.103 183 K CB 0.712 33.205 32.500 -0.012 0.000 0.848 183 K HN -0.178 nan 8.250 nan 0.000 0.528 184 S N 1.580 117.303 115.700 0.039 0.000 2.634 184 S HA 0.130 4.530 4.470 -0.116 0.000 0.221 184 S C -0.401 174.238 174.600 0.064 0.000 0.952 184 S CA -0.282 57.952 58.200 0.056 0.000 0.930 184 S CB -0.185 63.080 63.200 0.109 0.000 0.780 184 S HN 0.358 nan 8.310 nan 0.000 0.498 185 K N 0.469 120.900 120.400 0.051 0.000 3.035 185 K HA -0.231 4.019 4.320 -0.116 0.000 0.262 185 K C 0.839 177.471 176.600 0.054 0.000 1.024 185 K CA 0.308 56.622 56.287 0.045 0.000 0.748 185 K CB -2.094 30.427 32.500 0.034 0.000 1.247 185 K HN 0.607 nan 8.250 nan 0.000 0.482 186 G N -0.116 108.727 108.800 0.072 0.000 2.159 186 G HA2 -0.321 3.569 3.960 -0.116 0.000 0.256 186 G HA3 -0.321 3.569 3.960 -0.116 0.000 0.256 186 G C 0.507 175.457 174.900 0.083 0.000 0.977 186 G CA 0.560 45.703 45.100 0.072 0.000 0.652 186 G HN 0.227 nan 8.290 nan 0.000 0.531 187 K N -0.773 119.690 120.400 0.106 0.000 2.437 187 K HA 0.314 4.564 4.320 -0.116 0.000 0.198 187 K C -0.192 176.528 176.600 0.201 0.000 1.024 187 K CA -0.164 56.192 56.287 0.116 0.000 1.148 187 K CB 0.265 32.819 32.500 0.091 0.000 0.860 187 K HN 0.603 nan 8.250 nan 0.000 0.515 188 Y N -0.065 120.274 120.300 0.066 0.000 2.441 188 Y HA 0.479 4.959 4.550 -0.116 0.000 0.334 188 Y C -1.590 174.384 175.900 0.124 0.000 1.061 188 Y CA -1.275 56.882 58.100 0.095 0.000 1.032 188 Y CB 1.557 40.058 38.460 0.069 0.000 1.266 188 Y HN -0.019 nan 8.280 nan 0.000 0.441 189 A N 4.750 127.302 122.820 -0.446 0.000 2.374 189 A HA 0.691 4.941 4.320 -0.116 0.000 0.317 189 A C -2.462 174.868 177.584 -0.423 0.000 1.094 189 A CA -0.590 51.296 52.037 -0.251 0.000 0.765 189 A CB 1.037 19.962 19.000 -0.125 0.000 1.268 189 A HN 0.694 nan 8.150 nan 0.000 0.438 190 Y N 1.392 121.553 120.300 -0.232 0.000 2.364 190 Y HA 0.617 5.099 4.550 -0.114 0.000 0.340 190 Y C -1.010 174.893 175.900 0.005 0.000 0.975 190 Y CA -1.191 56.858 58.100 -0.085 0.000 1.089 190 Y CB 1.533 40.072 38.460 0.131 0.000 1.192 190 Y HN 0.552 nan 8.280 nan 0.000 0.454 191 L N 8.178 129.157 121.223 -0.406 0.000 2.262 191 L HA 0.558 4.828 4.340 -0.116 0.000 0.288 191 L C -0.655 175.928 176.870 -0.478 0.000 1.035 191 L CA -0.442 54.223 54.840 -0.291 0.000 0.820 191 L CB 0.403 42.403 42.059 -0.097 0.000 1.204 191 L HN 0.623 nan 8.230 nan 0.000 0.424 192 L N -0.288 120.764 121.223 -0.285 0.000 2.502 192 L HA 0.646 4.916 4.340 -0.116 0.000 0.253 192 L C -0.738 176.099 176.870 -0.056 0.000 1.070 192 L CA -1.120 53.611 54.840 -0.182 0.000 0.871 192 L CB 1.847 43.856 42.059 -0.084 0.000 1.487 192 L HN 0.312 nan 8.230 nan 0.000 0.408 193 E N 0.735 120.932 120.200 -0.004 0.000 2.384 193 E HA 0.047 4.327 4.350 -0.116 0.000 0.266 193 E C 0.984 177.624 176.600 0.067 0.000 1.012 193 E CA 0.500 56.900 56.400 -0.001 0.000 0.901 193 E CB 1.283 31.006 29.700 0.039 0.000 0.967 193 E HN 0.759 nan 8.360 nan 0.000 0.435 194 S N 1.919 117.625 115.700 0.010 0.000 2.392 194 S HA -0.297 4.103 4.470 -0.116 0.000 0.232 194 S C 1.931 176.624 174.600 0.155 0.000 1.041 194 S CA 2.011 60.242 58.200 0.051 0.000 1.026 194 S CB -0.876 62.312 63.200 -0.020 0.000 0.845 194 S HN 0.733 nan 8.310 nan 0.000 0.465 195 T N 0.181 114.847 114.554 0.187 0.000 2.708 195 T HA -0.044 4.236 4.350 -0.116 0.000 0.266 195 T C 1.744 176.822 174.700 0.630 0.000 1.037 195 T CA 1.582 63.904 62.100 0.371 0.000 1.146 195 T CB -0.592 68.534 68.868 0.431 0.000 0.865 195 T HN 0.318 nan 8.240 nan 0.000 0.435 196 M N 1.948 121.853 119.600 0.508 0.000 2.132 196 M HA 0.108 4.519 4.480 -0.116 0.000 0.263 196 M C 2.306 178.844 176.300 0.396 0.000 1.065 196 M CA 0.966 56.545 55.300 0.466 0.000 1.122 196 M CB -1.007 31.832 32.600 0.399 0.000 1.365 196 M HN 0.209 nan 8.290 nan 0.000 0.411 197 N N 0.652 119.539 118.700 0.312 0.000 2.069 197 N HA -0.180 4.490 4.740 -0.116 0.000 0.191 197 N C 1.494 177.151 175.510 0.245 0.000 1.031 197 N CA 1.637 54.830 53.050 0.240 0.000 0.852 197 N CB -0.071 38.519 38.487 0.173 0.000 1.018 197 N HN 0.492 nan 8.380 nan 0.000 0.423 198 E N -1.306 119.083 120.200 0.316 0.000 2.153 198 E HA -0.210 4.070 4.350 -0.116 0.000 0.194 198 E C 1.660 178.495 176.600 0.392 0.000 0.988 198 E CA 0.867 57.486 56.400 0.365 0.000 0.811 198 E CB -0.247 29.710 29.700 0.428 0.000 0.746 198 E HN 0.520 nan 8.360 nan 0.000 0.466 199 Y N 1.416 121.870 120.300 0.256 0.000 2.184 199 Y HA -0.163 4.317 4.550 -0.116 0.000 0.290 199 Y C 1.962 177.835 175.900 -0.046 0.000 1.129 199 Y CA 1.140 59.169 58.100 -0.119 0.000 1.144 199 Y CB -0.080 38.053 38.460 -0.545 0.000 0.995 199 Y HN -0.082 nan 8.280 nan 0.000 0.513 200 I N 1.145 121.602 120.570 -0.188 0.000 2.361 200 I HA -0.268 3.832 4.170 -0.116 0.000 0.251 200 I C 2.368 178.397 176.117 -0.146 0.000 1.133 200 I CA 1.765 62.923 61.300 -0.236 0.000 1.413 200 I CB -1.320 36.698 38.000 0.030 0.000 1.073 200 I HN 0.457 nan 8.210 nan 0.000 0.424 201 E N 0.600 120.787 120.200 -0.023 0.000 2.265 201 E HA -0.214 4.067 4.350 -0.116 0.000 0.196 201 E C 1.167 177.766 176.600 -0.002 0.000 0.996 201 E CA 0.811 57.224 56.400 0.021 0.000 0.832 201 E CB 0.276 30.030 29.700 0.089 0.000 0.756 201 E HN 0.407 nan 8.360 nan 0.000 0.491 202 Q N 0.375 120.141 119.800 -0.057 0.000 2.204 202 Q HA 0.160 4.430 4.340 -0.116 0.000 0.209 202 Q C -0.442 175.478 176.000 -0.134 0.000 0.861 202 Q CA 0.102 55.882 55.803 -0.038 0.000 0.971 202 Q CB 0.761 29.531 28.738 0.053 0.000 1.095 202 Q HN 0.032 nan 8.270 nan 0.000 0.486 203 R N 0.602 120.982 120.500 -0.200 0.000 2.637 203 R HA 0.411 4.681 4.340 -0.116 0.000 0.291 203 R C 0.038 176.279 176.300 -0.097 0.000 0.963 203 R CA -0.654 55.327 56.100 -0.198 0.000 0.901 203 R CB 1.620 31.711 30.300 -0.348 0.000 1.160 203 R HN -0.016 nan 8.270 nan 0.000 0.457 204 K N 2.741 123.106 120.400 -0.058 0.000 2.440 204 K HA 0.035 4.286 4.320 -0.116 0.000 0.270 204 K C -1.345 175.240 176.600 -0.025 0.000 0.980 204 K CA -0.857 55.414 56.287 -0.027 0.000 0.953 204 K CB 0.442 32.934 32.500 -0.013 0.000 0.925 204 K HN 0.321 nan 8.250 nan 0.000 0.497 205 P HA 0.065 nan 4.420 nan 0.000 0.258 205 P C -0.687 176.612 177.300 -0.001 0.000 1.403 205 P CA 0.020 63.118 63.100 -0.003 0.000 0.826 205 P CB -0.458 31.244 31.700 0.004 0.000 1.414 206 c N 1.006 119.600 118.600 -0.009 0.000 4.235 206 c HA -0.121 4.379 4.570 -0.116 0.000 0.301 206 c C 1.140 175.237 174.090 0.010 0.000 1.409 206 c CA 0.961 57.289 56.329 -0.001 0.000 2.024 206 c CB -3.136 39.376 42.510 0.003 0.000 1.286 206 c HN 0.514 nan 8.230 nan 0.000 0.746 207 D N -0.377 120.031 120.400 0.014 0.000 2.395 207 D HA 0.160 4.730 4.640 -0.116 0.000 0.213 207 D C 0.595 176.915 176.300 0.032 0.000 1.110 207 D CA 0.785 54.799 54.000 0.022 0.000 0.835 207 D CB 0.041 40.854 40.800 0.022 0.000 0.965 207 D HN 0.708 nan 8.370 nan 0.000 0.505 208 T N -2.978 111.597 114.554 0.034 0.000 2.940 208 T HA 0.717 4.997 4.350 -0.116 0.000 0.288 208 T C -0.284 174.446 174.700 0.050 0.000 1.045 208 T CA -0.948 61.182 62.100 0.050 0.000 1.018 208 T CB 2.520 71.425 68.868 0.062 0.000 1.151 208 T HN 0.068 nan 8.240 nan 0.000 0.529 209 M N 0.971 120.606 119.600 0.059 0.000 2.465 209 M HA 0.443 4.853 4.480 -0.116 0.000 0.284 209 M C -1.716 174.621 176.300 0.061 0.000 1.212 209 M CA -0.753 54.581 55.300 0.056 0.000 0.910 209 M CB 2.493 35.118 32.600 0.043 0.000 1.725 209 M HN 0.865 nan 8.290 nan 0.000 0.477 210 K N 3.324 123.762 120.400 0.064 0.000 2.227 210 K HA 0.624 4.874 4.320 -0.116 0.000 0.280 210 K C -1.265 175.358 176.600 0.038 0.000 1.041 210 K CA -0.585 55.737 56.287 0.059 0.000 0.905 210 K CB 0.886 33.430 32.500 0.073 0.000 1.068 210 K HN 0.503 nan 8.250 nan 0.000 0.470 211 V N 0.999 120.929 119.914 0.025 0.000 2.769 211 V HA 0.898 4.949 4.120 -0.116 0.000 0.312 211 V C 0.219 176.318 176.094 0.007 0.000 1.061 211 V CA 0.033 62.341 62.300 0.014 0.000 0.931 211 V CB 0.738 32.566 31.823 0.008 0.000 1.010 211 V HN 1.071 nan 8.190 nan 0.000 0.433 212 G N 2.157 110.960 108.800 0.006 0.000 2.855 212 G HA2 0.322 4.212 3.960 -0.116 0.000 0.352 212 G HA3 0.322 4.212 3.960 -0.116 0.000 0.352 212 G C 0.203 175.104 174.900 0.002 0.000 1.415 212 G CA -0.077 45.027 45.100 0.006 0.000 0.871 212 G HN 2.078 nan 8.290 nan 0.000 0.543 213 G N -0.506 108.296 108.800 0.003 0.000 2.528 213 G HA2 0.538 4.428 3.960 -0.116 0.000 0.289 213 G HA3 0.538 4.428 3.960 -0.116 0.000 0.289 213 G C 0.101 174.987 174.900 -0.023 0.000 1.192 213 G CA -0.196 44.899 45.100 -0.008 0.000 0.921 213 G HN 0.840 nan 8.290 nan 0.000 0.512 214 N N -0.675 117.995 118.700 -0.049 0.000 2.508 214 N HA 0.093 4.763 4.740 -0.116 0.000 0.264 214 N C 1.089 176.534 175.510 -0.107 0.000 1.216 214 N CA -0.561 52.431 53.050 -0.097 0.000 0.943 214 N CB 1.517 39.931 38.487 -0.123 0.000 1.113 214 N HN 0.148 nan 8.380 nan 0.000 0.447 215 L N 0.464 121.565 121.223 -0.204 0.000 2.395 215 L HA 0.045 4.315 4.340 -0.116 0.000 0.218 215 L C 0.589 177.291 176.870 -0.281 0.000 1.130 215 L CA 1.137 55.826 54.840 -0.251 0.000 0.826 215 L CB -0.671 41.035 42.059 -0.588 0.000 0.941 215 L HN 0.674 nan 8.230 nan 0.000 0.451 216 D N -3.977 116.222 120.400 -0.336 0.000 2.768 216 D HA 0.388 4.958 4.640 -0.116 0.000 0.327 216 D C -0.898 175.267 176.300 -0.225 0.000 1.302 216 D CA -0.683 53.159 54.000 -0.263 0.000 0.897 216 D CB 1.029 41.591 40.800 -0.397 0.000 1.420 216 D HN -0.255 nan 8.370 nan 0.000 0.494 217 S N -0.992 114.597 115.700 -0.184 0.000 2.571 217 S HA 0.748 5.148 4.470 -0.116 0.000 0.284 217 S C -0.644 173.839 174.600 -0.194 0.000 1.128 217 S CA -0.906 57.186 58.200 -0.181 0.000 0.970 217 S CB 1.677 64.797 63.200 -0.132 0.000 1.039 217 S HN 0.726 nan 8.310 nan 0.000 0.485 218 K N 0.698 120.953 120.400 -0.242 0.000 2.491 218 K HA 0.816 5.066 4.320 -0.116 0.000 0.275 218 K C -0.599 175.796 176.600 -0.341 0.000 0.982 218 K CA -1.235 54.896 56.287 -0.260 0.000 0.794 218 K CB 0.660 33.004 32.500 -0.259 0.000 1.488 218 K HN 0.703 nan 8.250 nan 0.000 0.360 219 G N -0.506 108.066 108.800 -0.380 0.000 2.682 219 G HA2 0.576 4.466 3.960 -0.116 0.000 0.290 219 G HA3 0.576 4.466 3.960 -0.116 0.000 0.290 219 G C -2.051 172.559 174.900 -0.482 0.000 1.425 219 G CA -0.663 44.144 45.100 -0.490 0.000 0.807 219 G HN 0.284 nan 8.290 nan 0.000 0.482 220 Y N -0.483 119.498 120.300 -0.532 0.000 2.387 220 Y HA 0.725 5.219 4.550 -0.093 0.000 0.330 220 Y C 0.875 176.435 175.900 -0.567 0.000 1.133 220 Y CA -0.846 56.890 58.100 -0.606 0.000 1.152 220 Y CB 2.118 40.038 38.460 -0.899 0.000 1.215 220 Y HN 0.749 nan 8.280 nan 0.000 0.466 221 G N 1.556 110.403 108.800 0.078 0.000 2.619 221 G HA2 0.606 4.497 3.960 -0.116 0.000 0.296 221 G HA3 0.606 4.497 3.960 -0.116 0.000 0.296 221 G C -1.688 173.605 174.900 0.654 0.000 1.334 221 G CA -0.871 44.456 45.100 0.379 0.000 0.934 221 G HN 0.393 nan 8.290 nan 0.000 0.476 222 I N 1.378 122.268 120.570 0.533 0.000 2.441 222 I HA 0.494 4.594 4.170 -0.116 0.000 0.287 222 I C 0.880 177.105 176.117 0.180 0.000 1.049 222 I CA 0.093 61.574 61.300 0.302 0.000 1.381 222 I CB 1.478 39.572 38.000 0.157 0.000 1.409 222 I HN 0.577 nan 8.210 nan 0.000 0.523 223 A N 4.630 127.456 122.820 0.010 0.000 2.325 223 A HA 0.927 5.178 4.320 -0.116 0.000 0.333 223 A C -0.157 177.295 177.584 -0.219 0.000 1.155 223 A CA -0.342 51.529 52.037 -0.276 0.000 0.814 223 A CB 0.954 19.613 19.000 -0.567 0.000 1.206 223 A HN 0.716 nan 8.150 nan 0.000 0.482 224 T N -0.796 113.601 114.554 -0.261 0.000 2.883 224 T HA 0.711 4.991 4.350 -0.116 0.000 0.301 224 T C -3.218 171.345 174.700 -0.228 0.000 1.158 224 T CA -1.966 60.014 62.100 -0.200 0.000 1.007 224 T CB 1.360 70.142 68.868 -0.143 0.000 1.186 224 T HN 0.296 nan 8.240 nan 0.000 0.499 225 P HA 0.172 nan 4.420 nan 0.000 0.266 225 P C -0.331 176.865 177.300 -0.173 0.000 1.195 225 P CA -0.351 62.633 63.100 -0.194 0.000 0.768 225 P CB 0.357 31.966 31.700 -0.153 0.000 0.838 226 K N 2.285 122.576 120.400 -0.181 0.000 2.491 226 K HA 0.160 4.410 4.320 -0.116 0.000 0.279 226 K C 1.197 177.735 176.600 -0.103 0.000 1.026 226 K CA 1.237 57.440 56.287 -0.141 0.000 1.070 226 K CB -0.695 31.723 32.500 -0.137 0.000 0.887 226 K HN 0.793 nan 8.250 nan 0.000 0.481 227 G N 2.163 110.914 108.800 -0.082 0.000 2.143 227 G HA2 -0.295 3.595 3.960 -0.116 0.000 0.249 227 G HA3 -0.295 3.595 3.960 -0.116 0.000 0.249 227 G C 0.082 174.945 174.900 -0.062 0.000 0.981 227 G CA 0.435 45.498 45.100 -0.061 0.000 0.665 227 G HN 0.672 nan 8.290 nan 0.000 0.528 228 S N 0.325 115.979 115.700 -0.077 0.000 2.549 228 S HA 0.474 4.875 4.470 -0.116 0.000 0.283 228 S C 2.033 176.598 174.600 -0.059 0.000 1.320 228 S CA 0.893 59.048 58.200 -0.076 0.000 1.058 228 S CB 0.866 64.007 63.200 -0.099 0.000 0.882 228 S HN 1.506 nan 8.310 nan 0.000 0.498 229 S N 5.140 120.809 115.700 -0.051 0.000 2.382 229 S HA -0.147 4.253 4.470 -0.116 0.000 0.228 229 S C 1.754 176.335 174.600 -0.031 0.000 1.027 229 S CA 1.041 59.220 58.200 -0.035 0.000 0.991 229 S CB -0.650 62.532 63.200 -0.029 0.000 0.823 229 S HN 0.702 nan 8.310 nan 0.000 0.469 230 L N 2.786 123.977 121.223 -0.053 0.000 2.353 230 L HA 0.159 4.429 4.340 -0.116 0.000 0.220 230 L C 2.222 179.078 176.870 -0.024 0.000 1.133 230 L CA 1.158 55.968 54.840 -0.051 0.000 0.798 230 L CB -1.282 40.700 42.059 -0.129 0.000 0.922 230 L HN 0.400 nan 8.230 nan 0.000 0.445 231 G N -0.474 108.307 108.800 -0.032 0.000 2.480 231 G HA2 -0.407 3.483 3.960 -0.116 0.000 0.216 231 G HA3 -0.407 3.483 3.960 -0.116 0.000 0.216 231 G C 1.485 176.389 174.900 0.007 0.000 1.200 231 G CA 0.920 46.008 45.100 -0.019 0.000 0.782 231 G HN 0.594 nan 8.290 nan 0.000 0.554 232 N N 0.817 119.521 118.700 0.007 0.000 2.043 232 N HA -0.135 4.535 4.740 -0.116 0.000 0.193 232 N C 2.549 178.075 175.510 0.027 0.000 1.037 232 N CA 1.391 54.450 53.050 0.016 0.000 0.851 232 N CB -0.234 38.260 38.487 0.012 0.000 1.027 232 N HN 0.271 nan 8.380 nan 0.000 0.422 233 A N 0.805 123.646 122.820 0.036 0.000 1.883 233 A HA -0.101 4.150 4.320 -0.116 0.000 0.217 233 A C 2.440 180.061 177.584 0.061 0.000 1.186 233 A CA 1.524 53.593 52.037 0.053 0.000 0.624 233 A CB -0.922 18.126 19.000 0.080 0.000 0.822 233 A HN 0.251 nan 8.150 nan 0.000 0.444 234 V N 0.726 120.683 119.914 0.071 0.000 2.343 234 V HA -0.272 3.778 4.120 -0.116 0.000 0.247 234 V C 2.439 178.566 176.094 0.055 0.000 1.051 234 V CA 2.376 64.721 62.300 0.075 0.000 1.036 234 V CB -1.126 30.741 31.823 0.072 0.000 0.654 234 V HN 0.767 nan 8.190 nan 0.000 0.451 235 N N 0.368 119.099 118.700 0.051 0.000 2.058 235 N HA -0.150 4.520 4.740 -0.116 0.000 0.191 235 N C 1.675 177.205 175.510 0.033 0.000 1.037 235 N CA 1.726 54.808 53.050 0.053 0.000 0.848 235 N CB -0.315 38.200 38.487 0.047 0.000 1.021 235 N HN 0.431 nan 8.380 nan 0.000 0.422 236 L N -0.321 120.913 121.223 0.019 0.000 2.131 236 L HA -0.083 4.187 4.340 -0.116 0.000 0.210 236 L C 2.403 179.253 176.870 -0.033 0.000 1.092 236 L CA 1.108 55.947 54.840 -0.001 0.000 0.759 236 L CB -0.647 41.412 42.059 0.001 0.000 0.903 236 L HN 0.252 nan 8.230 nan 0.000 0.435 237 A N -0.223 122.577 122.820 -0.034 0.000 1.898 237 A HA -0.123 4.127 4.320 -0.116 0.000 0.216 237 A C 2.358 179.884 177.584 -0.096 0.000 1.181 237 A CA 1.541 53.516 52.037 -0.104 0.000 0.620 237 A CB -0.704 18.271 19.000 -0.042 0.000 0.819 237 A HN 0.178 nan 8.150 nan 0.000 0.442 238 V N 0.232 120.138 119.914 -0.013 0.000 2.343 238 V HA -0.259 3.791 4.120 -0.116 0.000 0.247 238 V C 2.571 178.679 176.094 0.024 0.000 1.051 238 V CA 1.986 64.306 62.300 0.033 0.000 1.036 238 V CB -0.750 31.140 31.823 0.111 0.000 0.654 238 V HN 0.577 nan 8.190 nan 0.000 0.451 239 L N -0.219 121.011 121.223 0.011 0.000 2.046 239 L HA -0.197 4.073 4.340 -0.116 0.000 0.208 239 L C 2.583 179.438 176.870 -0.025 0.000 1.077 239 L CA 1.730 56.573 54.840 0.005 0.000 0.747 239 L CB -0.649 41.411 42.059 0.003 0.000 0.896 239 L HN 0.292 nan 8.230 nan 0.000 0.432 240 K N 1.047 121.404 120.400 -0.072 0.000 2.002 240 K HA -0.156 4.094 4.320 -0.116 0.000 0.209 240 K C 1.979 178.515 176.600 -0.106 0.000 1.048 240 K CA 1.635 57.853 56.287 -0.115 0.000 0.930 240 K CB -0.475 31.888 32.500 -0.229 0.000 0.714 240 K HN 0.150 nan 8.250 nan 0.000 0.438 241 L N 0.665 121.813 121.223 -0.125 0.000 2.131 241 L HA -0.174 4.096 4.340 -0.116 0.000 0.210 241 L C 2.270 179.145 176.870 0.009 0.000 1.092 241 L CA 1.514 56.320 54.840 -0.056 0.000 0.759 241 L CB -0.617 41.418 42.059 -0.041 0.000 0.903 241 L HN 0.367 nan 8.230 nan 0.000 0.435 242 N N 0.363 119.076 118.700 0.023 0.000 2.135 242 N HA -0.188 4.482 4.740 -0.116 0.000 0.186 242 N C 1.716 177.244 175.510 0.030 0.000 1.027 242 N CA 1.281 54.360 53.050 0.048 0.000 0.849 242 N CB 0.060 38.582 38.487 0.058 0.000 1.002 242 N HN 0.280 nan 8.380 nan 0.000 0.425 243 E N -0.326 119.882 120.200 0.012 0.000 2.268 243 E HA -0.155 4.125 4.350 -0.116 0.000 0.195 243 E C 1.513 178.120 176.600 0.012 0.000 0.995 243 E CA 0.668 57.073 56.400 0.009 0.000 0.836 243 E CB -0.078 29.622 29.700 -0.000 0.000 0.763 243 E HN 0.610 nan 8.360 nan 0.000 0.491 244 Q N -0.561 119.246 119.800 0.012 0.000 2.432 244 Q HA 0.044 4.314 4.340 -0.116 0.000 0.205 244 Q C 1.112 177.132 176.000 0.032 0.000 0.945 244 Q CA 0.487 56.303 55.803 0.022 0.000 0.924 244 Q CB 0.658 29.413 28.738 0.027 0.000 1.016 244 Q HN 0.403 nan 8.270 nan 0.000 0.503 245 G N 1.148 109.970 108.800 0.037 0.000 2.143 245 G HA2 -0.304 3.586 3.960 -0.116 0.000 0.249 245 G HA3 -0.304 3.586 3.960 -0.116 0.000 0.249 245 G C 0.504 175.441 174.900 0.061 0.000 0.981 245 G CA 0.418 45.547 45.100 0.047 0.000 0.665 245 G HN 0.408 nan 8.290 nan 0.000 0.528 246 L N 0.041 121.300 121.223 0.060 0.000 2.093 246 L HA 0.203 4.473 4.340 -0.116 0.000 0.208 246 L C 2.809 179.732 176.870 0.089 0.000 1.085 246 L CA 1.756 56.636 54.840 0.065 0.000 0.755 246 L CB -0.193 41.898 42.059 0.055 0.000 0.904 246 L HN 0.395 nan 8.230 nan 0.000 0.435 247 L N -0.654 120.636 121.223 0.113 0.000 2.093 247 L HA -0.196 4.074 4.340 -0.116 0.000 0.208 247 L C 2.134 179.144 176.870 0.233 0.000 1.085 247 L CA 1.017 55.975 54.840 0.197 0.000 0.755 247 L CB -0.824 41.376 42.059 0.235 0.000 0.904 247 L HN 0.317 nan 8.230 nan 0.000 0.435 248 D N 0.230 120.722 120.400 0.154 0.000 2.117 248 D HA -0.178 4.393 4.640 -0.116 0.000 0.198 248 D C 2.114 178.509 176.300 0.157 0.000 0.982 248 D CA 1.065 55.146 54.000 0.135 0.000 0.828 248 D CB 0.055 40.907 40.800 0.087 0.000 0.967 248 D HN 0.236 nan 8.370 nan 0.000 0.464 249 K N 0.739 121.220 120.400 0.135 0.000 2.057 249 K HA -0.089 4.162 4.320 -0.116 0.000 0.207 249 K C 2.310 179.015 176.600 0.175 0.000 1.049 249 K CA 0.680 57.042 56.287 0.125 0.000 0.931 249 K CB -0.115 32.436 32.500 0.086 0.000 0.714 249 K HN 0.079 nan 8.250 nan 0.000 0.440 250 L N 0.842 122.196 121.223 0.218 0.000 2.083 250 L HA -0.175 4.095 4.340 -0.116 0.000 0.209 250 L C 2.682 179.920 176.870 0.614 0.000 1.083 250 L CA 1.316 56.357 54.840 0.336 0.000 0.752 250 L CB -0.358 41.782 42.059 0.134 0.000 0.899 250 L HN 0.257 nan 8.230 nan 0.000 0.433 251 K N 0.115 120.837 120.400 0.538 0.000 2.057 251 K HA -0.145 4.105 4.320 -0.116 0.000 0.206 251 K C 1.924 178.773 176.600 0.415 0.000 1.050 251 K CA 1.158 57.692 56.287 0.412 0.000 0.935 251 K CB 0.085 32.577 32.500 -0.013 0.000 0.715 251 K HN 0.276 nan 8.250 nan 0.000 0.439 252 N N 1.371 120.266 118.700 0.326 0.000 2.166 252 N HA -0.191 4.479 4.740 -0.116 0.000 0.186 252 N C 1.616 177.272 175.510 0.243 0.000 1.019 252 N CA 1.089 54.340 53.050 0.334 0.000 0.856 252 N CB -0.118 38.510 38.487 0.235 0.000 0.993 252 N HN 0.298 nan 8.380 nan 0.000 0.426 253 K N 0.067 120.562 120.400 0.157 0.000 2.002 253 K HA -0.141 4.109 4.320 -0.116 0.000 0.209 253 K C 1.552 178.042 176.600 -0.183 0.000 1.048 253 K CA 1.365 57.601 56.287 -0.086 0.000 0.930 253 K CB -0.170 32.189 32.500 -0.235 0.000 0.714 253 K HN 0.167 nan 8.250 nan 0.000 0.438 254 W N -1.016 120.435 121.300 0.251 0.000 3.003 254 W HA 0.053 4.642 4.660 -0.119 0.000 0.257 254 W C 1.813 178.317 176.519 -0.025 0.000 1.308 254 W CA -0.556 56.853 57.345 0.107 0.000 1.529 254 W CB 0.136 29.634 29.460 0.063 0.000 1.115 254 W HN 0.232 nan 8.180 nan 0.000 0.659 255 W N -2.424 118.862 121.300 -0.023 0.000 2.850 255 W HA 0.004 4.603 4.660 -0.101 0.000 0.260 255 W C 1.232 177.444 176.519 -0.512 0.000 1.129 255 W CA 0.716 57.837 57.345 -0.373 0.000 1.587 255 W CB -0.517 28.366 29.460 -0.963 0.000 1.041 255 W HN -0.112 nan 8.180 nan 0.000 0.614 256 Y N -0.136 120.376 120.300 0.353 0.000 2.581 256 Y HA 0.070 4.547 4.550 -0.121 0.000 0.271 256 Y C 1.890 177.856 175.900 0.109 0.000 1.100 256 Y CA -0.125 58.093 58.100 0.196 0.000 1.281 256 Y CB -0.993 37.569 38.460 0.171 0.000 1.237 256 Y HN -0.252 nan 8.280 nan 0.000 0.514 257 D N 1.163 121.681 120.400 0.197 0.000 2.133 257 D HA -0.162 4.409 4.640 -0.116 0.000 0.195 257 D C 0.886 177.218 176.300 0.053 0.000 0.997 257 D CA 1.635 55.691 54.000 0.093 0.000 0.840 257 D CB -0.098 40.712 40.800 0.016 0.000 0.947 257 D HN 0.289 nan 8.370 nan 0.000 0.452 258 K N 0.240 120.661 120.400 0.035 0.000 2.726 258 K HA 0.283 4.533 4.320 -0.116 0.000 0.209 258 K C 0.403 177.027 176.600 0.040 0.000 1.082 258 K CA -0.331 55.969 56.287 0.021 0.000 1.081 258 K CB 1.336 33.826 32.500 -0.017 0.000 0.830 258 K HN -0.036 nan 8.250 nan 0.000 0.470 259 G N 1.108 109.953 108.800 0.075 0.000 2.391 259 G HA2 -0.109 3.781 3.960 -0.116 0.000 0.234 259 G HA3 -0.109 3.781 3.960 -0.116 0.000 0.234 259 G C 0.116 175.039 174.900 0.037 0.000 1.284 259 G CA -0.109 45.032 45.100 0.067 0.000 0.873 259 G HN 0.376 nan 8.290 nan 0.000 0.549 260 E N 0.526 120.730 120.200 0.007 0.000 2.465 260 E HA 0.100 4.380 4.350 -0.116 0.000 0.195 260 E C 0.478 177.083 176.600 0.007 0.000 1.028 260 E CA -0.179 56.223 56.400 0.004 0.000 0.899 260 E CB 0.489 30.182 29.700 -0.011 0.000 1.032 260 E HN 0.379 nan 8.360 nan 0.000 0.468 261 c N 0.786 119.397 118.600 0.019 0.000 2.863 261 c HA 0.547 5.047 4.570 -0.116 0.000 0.284 261 c C 1.019 175.128 174.090 0.031 0.000 1.426 261 c CA -0.180 56.161 56.329 0.021 0.000 1.782 261 c CB -0.693 41.829 42.510 0.019 0.000 2.554 261 c HN 0.602 nan 8.230 nan 0.000 0.566 262 G N 0.997 109.818 108.800 0.035 0.000 2.409 262 G HA2 0.073 3.963 3.960 -0.116 0.000 0.421 262 G HA3 0.073 3.963 3.960 -0.116 0.000 0.421 262 G C -0.491 174.436 174.900 0.045 0.000 1.259 262 G CA -0.320 44.800 45.100 0.034 0.000 1.011 262 G HN 0.261 nan 8.290 nan 0.000 0.497 263 S N 0.000 115.721 115.700 0.035 0.000 2.498 263 S HA 0.000 4.400 4.470 -0.116 0.000 0.327 263 S CA 0.000 58.220 58.200 0.034 0.000 1.107 263 S CB 0.000 63.213 63.200 0.022 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517