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 2gmw_1_A DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.434 174.600 -0.276 0.000 1.055 24 S CA 0.000 57.798 58.200 -0.669 0.000 1.107 24 S CB 0.000 62.715 63.200 -0.808 0.000 0.593 25 V N -1.760 118.040 119.914 -0.191 0.000 2.769 25 V HA 0.937 5.057 4.120 0.000 0.000 0.312 25 V C -2.933 173.123 176.094 -0.063 0.000 1.061 25 V CA -2.534 59.698 62.300 -0.114 0.000 0.931 25 V CB 1.601 33.375 31.823 -0.081 0.000 1.010 25 V HN 0.892 nan 8.190 nan 0.000 0.433 26 P HA 0.624 nan 4.420 nan 0.000 0.276 26 P C -0.678 176.728 177.300 0.177 0.000 1.244 26 P CA -0.135 63.013 63.100 0.080 0.000 0.801 26 P CB 1.782 33.522 31.700 0.065 0.000 1.006 27 A N 2.229 125.160 122.820 0.186 0.000 2.469 27 A HA 0.697 5.017 4.320 0.000 0.000 0.299 27 A C -0.770 176.775 177.584 -0.066 0.000 1.098 27 A CA -0.727 51.293 52.037 -0.029 0.000 0.737 27 A CB 1.071 19.734 19.000 -0.562 0.000 1.312 27 A HN 0.359 nan 8.150 nan 0.000 0.414 28 I N 1.612 122.070 120.570 -0.187 0.000 2.307 28 I HA 0.299 4.470 4.170 0.000 0.000 0.289 28 I C -0.988 175.000 176.117 -0.215 0.000 1.021 28 I CA -0.264 60.918 61.300 -0.198 0.000 1.224 28 I CB -0.122 37.732 38.000 -0.244 0.000 1.376 28 I HN 0.454 nan 8.210 nan 0.000 0.470 29 F N 6.585 126.573 119.950 0.063 0.000 2.427 29 F HA 0.445 4.972 4.527 0.000 0.000 0.352 29 F C 0.350 176.189 175.800 0.064 0.000 1.100 29 F CA -0.300 57.742 58.000 0.070 0.000 1.191 29 F CB 0.888 39.918 39.000 0.051 0.000 1.128 29 F HN 0.194 nan 8.300 nan 0.000 0.533 30 L N 3.145 124.521 121.223 0.255 0.000 2.381 30 L HA 0.348 4.688 4.340 0.000 0.000 0.274 30 L C -0.461 176.518 176.870 0.182 0.000 0.988 30 L CA -1.000 53.946 54.840 0.176 0.000 0.824 30 L CB 1.773 43.917 42.059 0.142 0.000 1.263 30 L HN 0.492 nan 8.230 nan 0.000 0.410 31 D N 1.486 121.972 120.400 0.144 0.000 2.371 31 D HA 0.153 4.793 4.640 0.000 0.000 0.242 31 D C 0.652 177.032 176.300 0.133 0.000 1.218 31 D CA 0.097 54.176 54.000 0.132 0.000 0.945 31 D CB 1.469 42.324 40.800 0.092 0.000 1.137 31 D HN 0.438 nan 8.370 nan 0.000 0.464 32 R N 0.141 120.722 120.500 0.136 0.000 1.970 32 R HA 0.069 4.409 4.340 0.000 0.000 0.200 32 R C -0.268 176.055 176.300 0.038 0.000 1.457 32 R CA -0.104 56.075 56.100 0.132 0.000 1.139 32 R CB -0.054 30.369 30.300 0.205 0.000 0.977 32 R HN 0.555 nan 8.270 nan 0.000 0.477 33 D N 0.220 120.633 120.400 0.021 0.000 2.434 33 D HA 0.110 4.751 4.640 0.000 0.000 0.252 33 D C 0.589 176.853 176.300 -0.061 0.000 1.185 33 D CA 1.368 55.328 54.000 -0.066 0.000 0.886 33 D CB 1.115 41.889 40.800 -0.045 0.000 1.148 33 D HN 0.753 nan 8.370 nan 0.000 0.483 34 G N 2.382 111.118 108.800 -0.106 0.000 2.217 34 G HA2 -0.306 3.655 3.960 0.000 0.000 0.246 34 G HA3 -0.306 3.655 3.960 0.000 0.000 0.246 34 G C 1.062 175.939 174.900 -0.038 0.000 0.990 34 G CA 0.599 45.653 45.100 -0.077 0.000 0.627 34 G HN 0.542 nan 8.290 nan 0.000 0.522 35 T N -0.488 114.056 114.554 -0.017 0.000 3.138 35 T HA 0.385 4.735 4.350 0.000 0.000 0.245 35 T C 2.311 177.034 174.700 0.037 0.000 0.982 35 T CA 0.987 63.100 62.100 0.021 0.000 1.134 35 T CB 0.212 69.111 68.868 0.051 0.000 1.032 35 T HN 0.203 nan 8.240 nan 0.000 0.442 36 I N 1.954 122.550 120.570 0.043 0.000 2.556 36 I HA 0.143 4.313 4.170 0.000 0.000 0.251 36 I C 0.774 176.868 176.117 -0.038 0.000 1.105 36 I CA 0.379 61.738 61.300 0.099 0.000 1.436 36 I CB 0.157 38.274 38.000 0.195 0.000 1.139 36 I HN 0.305 nan 8.210 nan 0.000 0.438 37 N N 0.645 119.181 118.700 -0.273 0.000 2.335 37 N HA 0.239 4.979 4.740 0.000 0.000 0.304 37 N C -0.764 174.480 175.510 -0.443 0.000 1.135 37 N CA -0.477 52.215 53.050 -0.597 0.000 0.817 37 N CB 2.279 39.897 38.487 -1.449 0.000 1.294 37 N HN -0.229 nan 8.380 nan 0.000 0.497 38 V N 1.036 120.664 119.914 -0.477 0.000 2.529 38 V HA -0.053 4.067 4.120 0.000 0.000 0.292 38 V C 0.528 176.254 176.094 -0.613 0.000 1.028 38 V CA 0.111 62.114 62.300 -0.495 0.000 1.074 38 V CB 0.101 31.594 31.823 -0.550 0.000 0.958 38 V HN 0.706 nan 8.190 nan 0.000 0.481 39 D N 3.494 123.651 120.400 -0.406 0.000 2.470 39 D HA 0.106 4.746 4.640 0.000 0.000 0.226 39 D C 0.967 177.120 176.300 -0.245 0.000 1.196 39 D CA 0.000 53.828 54.000 -0.287 0.000 0.979 39 D CB -0.011 40.690 40.800 -0.165 0.000 1.059 39 D HN 0.672 nan 8.370 nan 0.000 0.515 40 H N 1.501 120.508 119.070 -0.104 0.000 2.547 40 H HA 0.268 4.824 4.556 -0.000 0.000 0.266 40 H C 1.107 176.403 175.328 -0.053 0.000 0.988 40 H CA 0.248 56.252 56.048 -0.075 0.000 1.147 40 H CB 0.427 30.141 29.762 -0.079 0.000 1.365 40 H HN 0.541 nan 8.280 nan 0.000 0.589 41 G N 0.191 108.993 108.800 0.004 0.000 3.409 41 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 41 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 41 G C -0.607 174.333 174.900 0.068 0.000 1.017 41 G CA -0.582 44.475 45.100 -0.072 0.000 0.854 41 G HN 0.511 nan 8.290 nan 0.000 0.508 42 Y N -2.194 118.200 120.300 0.157 0.000 3.037 42 Y HA -0.219 4.331 4.550 0.000 0.000 0.204 42 Y C 1.578 177.574 175.900 0.160 0.000 1.275 42 Y CA 0.480 58.745 58.100 0.274 0.000 1.066 42 Y CB -1.704 36.982 38.460 0.376 0.000 1.305 42 Y HN 0.782 nan 8.280 nan 0.000 0.499 43 V N 2.794 122.776 119.914 0.114 0.000 2.485 43 V HA -0.047 4.073 4.120 0.000 0.000 0.287 43 V C 1.186 177.173 176.094 -0.180 0.000 1.022 43 V CA 1.063 63.346 62.300 -0.028 0.000 1.067 43 V CB 0.388 32.178 31.823 -0.056 0.000 0.967 43 V HN 0.679 nan 8.190 nan 0.000 0.479 44 H N 1.984 120.844 119.070 -0.349 0.000 3.566 44 H HA 0.387 4.943 4.556 0.000 0.000 0.259 44 H C -0.287 174.879 175.328 -0.269 0.000 1.184 44 H CA -0.513 55.231 56.048 -0.507 0.000 1.107 44 H CB 0.809 29.940 29.762 -1.051 0.000 1.726 44 H HN 0.519 nan 8.280 nan 0.000 0.743 45 E N 1.329 121.237 120.200 -0.486 0.000 2.199 45 E HA 0.296 4.646 4.350 0.000 0.000 0.269 45 E C 1.126 177.521 176.600 -0.341 0.000 0.899 45 E CA -0.722 55.445 56.400 -0.389 0.000 0.772 45 E CB 2.842 32.292 29.700 -0.417 0.000 1.155 45 E HN 0.142 nan 8.360 nan 0.000 0.408 46 I N 0.888 121.193 120.570 -0.441 0.000 2.194 46 I HA -0.311 3.859 4.170 0.000 0.000 0.246 46 I C 1.666 177.487 176.117 -0.494 0.000 1.093 46 I CA 1.434 62.297 61.300 -0.729 0.000 1.355 46 I CB -0.005 37.425 38.000 -0.950 0.000 1.046 46 I HN 0.479 nan 8.210 nan 0.000 0.413 47 D N 0.507 120.718 120.400 -0.315 0.000 2.350 47 D HA -0.117 4.523 4.640 0.000 0.000 0.216 47 D C 1.304 177.519 176.300 -0.143 0.000 0.968 47 D CA 0.818 54.701 54.000 -0.196 0.000 0.894 47 D CB 0.008 40.715 40.800 -0.154 0.000 0.909 47 D HN 0.231 nan 8.370 nan 0.000 0.520 48 N N -0.610 118.000 118.700 -0.151 0.000 2.187 48 N HA 0.040 4.780 4.740 0.000 0.000 0.212 48 N C -0.821 174.693 175.510 0.006 0.000 1.152 48 N CA -0.208 52.792 53.050 -0.083 0.000 0.872 48 N CB 0.347 38.759 38.487 -0.126 0.000 1.025 48 N HN 0.139 nan 8.380 nan 0.000 0.514 49 F N 2.081 121.908 119.950 -0.204 0.000 2.371 49 F HA 0.244 4.771 4.527 0.000 0.000 0.363 49 F C 0.222 175.943 175.800 -0.132 0.000 1.122 49 F CA -0.637 57.233 58.000 -0.217 0.000 1.129 49 F CB 0.748 39.529 39.000 -0.365 0.000 1.173 49 F HN -0.149 nan 8.300 nan 0.000 0.489 50 E N 6.894 126.925 120.200 -0.281 0.000 2.182 50 E HA 0.239 4.589 4.350 0.000 0.000 0.258 50 E C -1.197 175.279 176.600 -0.206 0.000 0.879 50 E CA -0.752 55.607 56.400 -0.068 0.000 0.754 50 E CB 0.801 30.516 29.700 0.025 0.000 1.162 50 E HN 0.497 nan 8.360 nan 0.000 0.419 51 F N 3.822 123.830 119.950 0.095 0.000 2.572 51 F HA 0.117 4.644 4.527 -0.000 0.000 0.370 51 F C 0.986 176.790 175.800 0.008 0.000 1.103 51 F CA 0.066 58.111 58.000 0.076 0.000 1.286 51 F CB 0.392 39.498 39.000 0.177 0.000 1.105 51 F HN 0.408 nan 8.300 nan 0.000 0.583 52 I N 3.401 124.064 120.570 0.154 0.000 2.692 52 I HA -0.054 4.116 4.170 0.000 0.000 0.284 52 I C 0.192 176.375 176.117 0.109 0.000 1.159 52 I CA -0.261 61.086 61.300 0.078 0.000 1.423 52 I CB 0.182 38.201 38.000 0.031 0.000 1.380 52 I HN 0.452 nan 8.210 nan 0.000 0.580 53 D N 5.110 125.552 120.400 0.070 0.000 2.583 53 D HA 0.075 4.715 4.640 0.000 0.000 0.232 53 D C 1.088 177.417 176.300 0.048 0.000 1.128 53 D CA 1.442 55.477 54.000 0.058 0.000 0.859 53 D CB 0.665 41.487 40.800 0.038 0.000 1.169 53 D HN 0.886 nan 8.370 nan 0.000 0.481 54 G N 1.068 109.891 108.800 0.038 0.000 2.205 54 G HA2 -0.359 3.601 3.960 0.000 0.000 0.261 54 G HA3 -0.359 3.601 3.960 0.000 0.000 0.261 54 G C 1.170 176.083 174.900 0.023 0.000 0.980 54 G CA 0.655 45.767 45.100 0.021 0.000 0.632 54 G HN 0.645 nan 8.290 nan 0.000 0.533 55 V N -1.087 118.856 119.914 0.049 0.000 2.591 55 V HA 0.191 4.311 4.120 0.000 0.000 0.249 55 V C 2.531 178.643 176.094 0.030 0.000 1.053 55 V CA 1.872 64.209 62.300 0.061 0.000 1.068 55 V CB -0.585 31.311 31.823 0.121 0.000 0.689 55 V HN 0.457 nan 8.190 nan 0.000 0.462 56 I N 0.936 121.493 120.570 -0.023 0.000 2.226 56 I HA -0.164 4.006 4.170 0.000 0.000 0.245 56 I C 2.492 178.570 176.117 -0.064 0.000 1.100 56 I CA 1.987 63.225 61.300 -0.103 0.000 1.374 56 I CB -0.640 37.204 38.000 -0.260 0.000 1.057 56 I HN 0.281 nan 8.210 nan 0.000 0.413 57 D N 1.300 121.673 120.400 -0.046 0.000 2.117 57 D HA -0.162 4.478 4.640 0.000 0.000 0.197 57 D C 2.268 178.557 176.300 -0.018 0.000 0.987 57 D CA 1.642 55.624 54.000 -0.030 0.000 0.829 57 D CB -0.207 40.580 40.800 -0.021 0.000 0.961 57 D HN 0.356 nan 8.370 nan 0.000 0.460 58 A N 0.642 123.456 122.820 -0.010 0.000 1.902 58 A HA -0.159 4.161 4.320 0.000 0.000 0.217 58 A C 2.291 179.870 177.584 -0.009 0.000 1.181 58 A CA 1.375 53.408 52.037 -0.008 0.000 0.623 58 A CB -0.558 18.440 19.000 -0.003 0.000 0.818 58 A HN 0.146 nan 8.150 nan 0.000 0.443 59 M N -1.476 118.121 119.600 -0.005 0.000 2.117 59 M HA -0.138 4.342 4.480 0.000 0.000 0.262 59 M C 2.393 178.693 176.300 -0.000 0.000 1.065 59 M CA 1.739 57.039 55.300 0.000 0.000 1.114 59 M CB -0.270 32.337 32.600 0.011 0.000 1.361 59 M HN 0.439 nan 8.290 nan 0.000 0.408 60 R N 0.374 120.867 120.500 -0.012 0.000 2.081 60 R HA -0.202 4.138 4.340 0.000 0.000 0.235 60 R C 2.063 178.366 176.300 0.005 0.000 1.131 60 R CA 1.882 57.975 56.100 -0.011 0.000 0.960 60 R CB -0.177 30.108 30.300 -0.024 0.000 0.856 60 R HN 0.438 nan 8.270 nan 0.000 0.436 61 E N 0.277 120.481 120.200 0.006 0.000 2.072 61 E HA -0.182 4.168 4.350 0.000 0.000 0.191 61 E C 2.063 178.692 176.600 0.049 0.000 0.985 61 E CA 0.995 57.406 56.400 0.019 0.000 0.801 61 E CB -0.023 29.683 29.700 0.010 0.000 0.750 61 E HN 0.345 nan 8.360 nan 0.000 0.452 62 L N 0.770 122.022 121.223 0.048 0.000 2.083 62 L HA -0.199 4.141 4.340 0.000 0.000 0.209 62 L C 2.607 179.590 176.870 0.188 0.000 1.083 62 L CA 1.011 55.920 54.840 0.114 0.000 0.752 62 L CB -0.344 41.712 42.059 -0.006 0.000 0.899 62 L HN 0.027 nan 8.230 nan 0.000 0.433 63 K N 0.333 120.790 120.400 0.095 0.000 2.057 63 K HA -0.208 4.112 4.320 0.000 0.000 0.207 63 K C 2.090 178.716 176.600 0.044 0.000 1.049 63 K CA 1.274 57.602 56.287 0.069 0.000 0.931 63 K CB -0.219 32.299 32.500 0.030 0.000 0.714 63 K HN 0.253 nan 8.250 nan 0.000 0.440 64 K N 0.469 120.891 120.400 0.037 0.000 2.211 64 K HA 0.035 4.355 4.320 0.000 0.000 0.203 64 K C 1.849 178.455 176.600 0.011 0.000 1.050 64 K CA 0.741 57.037 56.287 0.015 0.000 0.945 64 K CB 0.071 32.578 32.500 0.013 0.000 0.732 64 K HN 0.047 nan 8.250 nan 0.000 0.451 65 M N -0.964 118.667 119.600 0.052 0.000 2.618 65 M HA 0.075 4.555 4.480 0.000 0.000 0.240 65 M C 0.783 176.980 176.300 -0.173 0.000 1.123 65 M CA 0.762 56.078 55.300 0.026 0.000 1.060 65 M CB 0.954 33.668 32.600 0.190 0.000 1.535 65 M HN 0.406 nan 8.290 nan 0.000 0.507 66 G N 0.138 108.843 108.800 -0.159 0.000 2.179 66 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 66 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 66 G C -0.121 174.581 174.900 -0.329 0.000 0.990 66 G CA -0.721 44.219 45.100 -0.268 0.000 0.646 66 G HN 0.364 nan 8.290 nan 0.000 0.517 67 F N 1.821 121.750 119.950 -0.034 0.000 2.396 67 F HA 0.683 5.210 4.527 0.000 0.000 0.343 67 F C 1.039 176.804 175.800 -0.058 0.000 1.104 67 F CA -0.136 57.836 58.000 -0.046 0.000 1.161 67 F CB 1.318 40.285 39.000 -0.055 0.000 1.146 67 F HN 0.281 nan 8.300 nan 0.000 0.522 68 A N 4.287 127.174 122.820 0.111 0.000 2.407 68 A HA 0.550 4.870 4.320 0.000 0.000 0.248 68 A C -0.605 176.989 177.584 0.016 0.000 1.082 68 A CA -0.377 51.681 52.037 0.035 0.000 0.785 68 A CB 0.127 19.119 19.000 -0.014 0.000 1.020 68 A HN 0.787 nan 8.150 nan 0.000 0.489 69 L N 2.579 123.808 121.223 0.010 0.000 2.325 69 L HA 0.530 4.870 4.340 0.000 0.000 0.281 69 L C -1.050 175.837 176.870 0.029 0.000 1.004 69 L CA -0.685 54.155 54.840 0.000 0.000 0.823 69 L CB 1.693 43.769 42.059 0.028 0.000 1.236 69 L HN 0.404 nan 8.230 nan 0.000 0.415 70 V N 4.062 123.986 119.914 0.018 0.000 2.482 70 V HA 0.322 4.442 4.120 0.000 0.000 0.295 70 V C 0.045 176.286 176.094 0.245 0.000 1.026 70 V CA -0.696 61.697 62.300 0.156 0.000 0.856 70 V CB 2.313 34.227 31.823 0.151 0.000 1.001 70 V HN 0.400 nan 8.190 nan 0.000 0.424 71 V N 5.737 125.814 119.914 0.272 0.000 2.530 71 V HA 0.401 4.521 4.120 0.000 0.000 0.282 71 V C 0.074 176.387 176.094 0.365 0.000 1.048 71 V CA -0.223 62.247 62.300 0.282 0.000 0.997 71 V CB 1.593 33.563 31.823 0.245 0.000 0.987 71 V HN 0.770 nan 8.190 nan 0.000 0.477 72 V N 1.721 121.827 119.914 0.320 0.000 2.398 72 V HA 0.692 4.812 4.120 0.000 0.000 0.282 72 V C -0.415 175.817 176.094 0.230 0.000 1.014 72 V CA -0.281 62.196 62.300 0.295 0.000 0.838 72 V CB 1.295 33.252 31.823 0.224 0.000 1.018 72 V HN 0.811 nan 8.190 nan 0.000 0.432 73 T N 3.572 118.278 114.554 0.254 0.000 2.848 73 T HA 0.510 4.860 4.350 0.000 0.000 0.285 73 T C -0.501 174.302 174.700 0.172 0.000 0.995 73 T CA -0.418 61.811 62.100 0.214 0.000 0.970 73 T CB 1.254 70.280 68.868 0.263 0.000 0.976 73 T HN 0.743 nan 8.240 nan 0.000 0.441 74 N N 4.028 122.804 118.700 0.126 0.000 2.488 74 N HA 0.282 5.022 4.740 0.000 0.000 0.274 74 N C -0.230 175.339 175.510 0.099 0.000 1.111 74 N CA -0.165 52.944 53.050 0.097 0.000 0.974 74 N CB 0.983 39.523 38.487 0.088 0.000 1.089 74 N HN 0.538 nan 8.380 nan 0.000 0.465 75 Q N 0.555 120.385 119.800 0.049 0.000 2.719 75 Q HA 0.112 4.452 4.340 0.000 0.000 0.376 75 Q C 0.364 176.338 176.000 -0.044 0.000 0.856 75 Q CA -0.103 55.725 55.803 0.042 0.000 1.038 75 Q CB 0.264 28.927 28.738 -0.124 0.000 1.418 75 Q HN 0.691 nan 8.270 nan 0.000 0.395 76 S N -1.831 113.890 115.700 0.035 0.000 2.555 76 S HA -0.052 4.418 4.470 0.000 0.000 0.230 76 S C 1.678 176.212 174.600 -0.109 0.000 0.978 76 S CA 0.872 59.081 58.200 0.015 0.000 0.934 76 S CB -0.007 63.298 63.200 0.174 0.000 0.766 76 S HN 0.506 nan 8.310 nan 0.000 0.533 77 G N 1.859 110.580 108.800 -0.132 0.000 2.470 77 G HA2 -0.041 3.919 3.960 0.000 0.000 0.220 77 G HA3 -0.041 3.919 3.960 0.000 0.000 0.220 77 G C 1.242 175.572 174.900 -0.950 0.000 1.121 77 G CA 0.819 45.644 45.100 -0.457 0.000 0.766 77 G HN 0.603 nan 8.290 nan 0.000 0.553 78 I N 1.205 121.234 120.570 -0.900 0.000 2.163 78 I HA -0.116 4.055 4.170 0.000 0.000 0.240 78 I C 3.261 179.079 176.117 -0.498 0.000 1.081 78 I CA 1.002 61.808 61.300 -0.822 0.000 1.353 78 I CB -0.258 37.241 38.000 -0.835 0.000 1.054 78 I HN 0.206 nan 8.210 nan 0.000 0.407 79 A N 0.635 123.263 122.820 -0.320 0.000 1.978 79 A HA -0.262 4.059 4.320 0.000 0.000 0.220 79 A C 2.308 179.839 177.584 -0.089 0.000 1.170 79 A CA 1.942 53.955 52.037 -0.041 0.000 0.636 79 A CB -0.553 18.508 19.000 0.101 0.000 0.810 79 A HN 0.304 nan 8.150 nan 0.000 0.448 80 R N -0.834 119.537 120.500 -0.214 0.000 2.193 80 R HA 0.104 4.444 4.340 0.000 0.000 0.213 80 R C 1.290 177.450 176.300 -0.233 0.000 1.055 80 R CA 1.166 57.127 56.100 -0.231 0.000 0.995 80 R CB -0.644 29.485 30.300 -0.284 0.000 0.893 80 R HN 0.928 nan 8.270 nan 0.000 0.459 81 G N 0.370 109.000 108.800 -0.285 0.000 2.137 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 81 G C 0.630 175.344 174.900 -0.310 0.000 1.002 81 G CA 0.485 45.438 45.100 -0.246 0.000 0.702 81 G HN 0.252 nan 8.290 nan 0.000 0.515 82 K N -0.798 119.313 120.400 -0.481 0.000 2.217 82 K HA 0.213 4.533 4.320 0.000 0.000 0.202 82 K C 0.922 177.332 176.600 -0.316 0.000 1.051 82 K CA 1.625 57.627 56.287 -0.474 0.000 0.952 82 K CB -0.268 31.738 32.500 -0.824 0.000 0.736 82 K HN 1.047 nan 8.250 nan 0.000 0.453 83 F N -2.279 117.442 119.950 -0.381 0.000 2.807 83 F HA 0.345 4.872 4.527 0.000 0.000 0.316 83 F C -0.553 175.114 175.800 -0.221 0.000 1.162 83 F CA -1.557 56.182 58.000 -0.435 0.000 0.910 83 F CB 0.565 39.042 39.000 -0.872 0.000 1.314 83 F HN -0.182 nan 8.300 nan 0.000 0.454 84 T N -2.776 111.844 114.554 0.110 0.000 2.944 84 T HA 0.326 4.676 4.350 0.000 0.000 0.284 84 T C 0.580 175.364 174.700 0.140 0.000 1.010 84 T CA -0.073 62.060 62.100 0.054 0.000 1.025 84 T CB 1.906 70.826 68.868 0.086 0.000 1.079 84 T HN 0.961 nan 8.240 nan 0.000 0.516 85 E N 0.544 120.779 120.200 0.059 0.000 2.118 85 E HA -0.166 4.184 4.350 0.000 0.000 0.195 85 E C 2.273 178.989 176.600 0.194 0.000 0.992 85 E CA 1.225 57.692 56.400 0.111 0.000 0.804 85 E CB -0.494 29.279 29.700 0.121 0.000 0.741 85 E HN 0.800 nan 8.360 nan 0.000 0.458 86 A N 0.711 123.625 122.820 0.157 0.000 1.908 86 A HA -0.271 4.049 4.320 0.000 0.000 0.218 86 A C 2.049 179.703 177.584 0.117 0.000 1.181 86 A CA 1.717 53.828 52.037 0.124 0.000 0.627 86 A CB -0.530 18.530 19.000 0.100 0.000 0.818 86 A HN 0.324 nan 8.150 nan 0.000 0.445 87 Q N -1.934 117.962 119.800 0.160 0.000 2.084 87 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 87 Q C 1.930 177.998 176.000 0.114 0.000 0.978 87 Q CA 1.588 57.482 55.803 0.151 0.000 0.844 87 Q CB -0.312 28.567 28.738 0.236 0.000 0.898 87 Q HN 0.747 nan 8.270 nan 0.000 0.426 88 F N 2.019 122.016 119.950 0.078 0.000 2.095 88 F HA -0.205 4.322 4.527 0.000 0.000 0.298 88 F C 1.955 177.702 175.800 -0.088 0.000 1.104 88 F CA 1.575 59.568 58.000 -0.012 0.000 1.232 88 F CB -0.014 38.986 39.000 -0.000 0.000 0.987 88 F HN 0.014 nan 8.300 nan 0.000 0.475 89 E N -0.554 119.569 120.200 -0.128 0.000 2.110 89 E HA -0.175 4.175 4.350 0.000 0.000 0.193 89 E C 2.179 178.661 176.600 -0.197 0.000 0.988 89 E CA 1.748 58.021 56.400 -0.212 0.000 0.804 89 E CB -0.591 29.114 29.700 0.009 0.000 0.745 89 E HN 0.409 nan 8.360 nan 0.000 0.458 90 T N 2.033 116.526 114.554 -0.101 0.000 2.684 90 T HA -0.163 4.187 4.350 0.000 0.000 0.267 90 T C 1.895 176.545 174.700 -0.084 0.000 1.036 90 T CA 1.012 63.079 62.100 -0.054 0.000 1.148 90 T CB -0.280 68.574 68.868 -0.024 0.000 0.863 90 T HN 0.036 nan 8.240 nan 0.000 0.436 91 L N 0.877 121.986 121.223 -0.189 0.000 2.083 91 L HA -0.050 4.290 4.340 0.000 0.000 0.209 91 L C 2.446 179.187 176.870 -0.216 0.000 1.083 91 L CA 1.807 56.516 54.840 -0.219 0.000 0.752 91 L CB -1.073 40.822 42.059 -0.274 0.000 0.899 91 L HN 0.188 nan 8.230 nan 0.000 0.433 92 T N -0.913 113.381 114.554 -0.432 0.000 2.812 92 T HA -0.184 4.166 4.350 0.000 0.000 0.264 92 T C 1.708 176.290 174.700 -0.197 0.000 1.042 92 T CA 1.381 63.223 62.100 -0.430 0.000 1.140 92 T CB -0.134 68.276 68.868 -0.764 0.000 0.870 92 T HN 0.480 nan 8.240 nan 0.000 0.445 93 E N -0.238 119.888 120.200 -0.124 0.000 2.058 93 E HA -0.217 4.133 4.350 0.000 0.000 0.194 93 E C 1.992 178.671 176.600 0.131 0.000 0.997 93 E CA 1.449 57.850 56.400 0.001 0.000 0.801 93 E CB -0.234 29.515 29.700 0.082 0.000 0.746 93 E HN 0.668 nan 8.360 nan 0.000 0.450 94 W N 1.150 122.430 121.300 -0.034 0.000 2.335 94 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 94 W C 2.355 178.846 176.519 -0.046 0.000 1.213 94 W CA 2.310 59.648 57.345 -0.012 0.000 1.274 94 W CB -0.339 29.049 29.460 -0.120 0.000 1.148 94 W HN 0.093 nan 8.180 nan 0.000 0.498 95 M N 0.452 120.041 119.600 -0.019 0.000 2.108 95 M HA -0.221 4.259 4.480 0.000 0.000 0.261 95 M C 1.810 177.992 176.300 -0.196 0.000 1.066 95 M CA 2.656 57.801 55.300 -0.257 0.000 1.107 95 M CB -0.708 31.753 32.600 -0.231 0.000 1.356 95 M HN 0.074 nan 8.290 nan 0.000 0.406 96 D N -0.702 119.604 120.400 -0.156 0.000 2.117 96 D HA -0.208 4.432 4.640 0.000 0.000 0.197 96 D C 1.560 177.732 176.300 -0.213 0.000 0.987 96 D CA 1.846 55.736 54.000 -0.184 0.000 0.829 96 D CB -0.361 40.290 40.800 -0.249 0.000 0.961 96 D HN 0.565 nan 8.370 nan 0.000 0.460 97 W N 0.341 121.503 121.300 -0.230 0.000 2.388 97 W HA -0.080 4.580 4.660 -0.000 0.000 0.294 97 W C 2.999 179.324 176.519 -0.324 0.000 1.212 97 W CA 1.011 58.213 57.345 -0.239 0.000 1.271 97 W CB -0.497 28.825 29.460 -0.231 0.000 1.126 97 W HN -0.053 nan 8.180 nan 0.000 0.535 98 S N 0.414 115.940 115.700 -0.289 0.000 2.368 98 S HA -0.187 4.283 4.470 0.000 0.000 0.225 98 S C 1.793 176.234 174.600 -0.266 0.000 1.030 98 S CA 1.426 59.368 58.200 -0.430 0.000 0.999 98 S CB -0.438 62.218 63.200 -0.906 0.000 0.844 98 S HN 0.211 nan 8.310 nan 0.000 0.459 99 L N 1.037 122.137 121.223 -0.205 0.000 2.027 99 L HA -0.015 4.325 4.340 0.000 0.000 0.206 99 L C 3.020 179.822 176.870 -0.114 0.000 1.074 99 L CA 1.172 55.913 54.840 -0.164 0.000 0.745 99 L CB -0.743 41.269 42.059 -0.078 0.000 0.898 99 L HN 0.426 nan 8.230 nan 0.000 0.433 100 A N -0.026 122.741 122.820 -0.088 0.000 1.908 100 A HA -0.326 3.994 4.320 0.000 0.000 0.218 100 A C 1.952 179.530 177.584 -0.011 0.000 1.181 100 A CA 2.312 54.318 52.037 -0.052 0.000 0.627 100 A CB -0.753 18.203 19.000 -0.074 0.000 0.818 100 A HN 0.473 nan 8.150 nan 0.000 0.445 101 D N -1.036 119.366 120.400 0.004 0.000 2.264 101 D HA -0.081 4.559 4.640 0.000 0.000 0.208 101 D C 1.627 177.899 176.300 -0.047 0.000 0.966 101 D CA 0.824 54.822 54.000 -0.003 0.000 0.864 101 D CB -0.053 40.733 40.800 -0.023 0.000 0.933 101 D HN 0.424 nan 8.370 nan 0.000 0.499 102 R N 0.152 120.602 120.500 -0.083 0.000 2.609 102 R HA 0.122 4.462 4.340 0.000 0.000 0.326 102 R C -0.489 175.765 176.300 -0.077 0.000 1.090 102 R CA 0.037 56.080 56.100 -0.095 0.000 1.072 102 R CB 0.370 30.578 30.300 -0.154 0.000 1.330 102 R HN 0.036 nan 8.270 nan 0.000 0.572 103 D N 0.113 120.481 120.400 -0.054 0.000 2.800 103 D HA -0.124 4.517 4.640 0.000 0.000 0.232 103 D C -0.864 175.411 176.300 -0.043 0.000 1.137 103 D CA 0.819 54.795 54.000 -0.040 0.000 0.718 103 D CB -1.207 39.574 40.800 -0.032 0.000 1.084 103 D HN 0.040 nan 8.370 nan 0.000 0.432 104 V N 1.064 120.945 119.914 -0.055 0.000 2.380 104 V HA 0.225 4.345 4.120 0.000 0.000 0.286 104 V C -0.039 176.027 176.094 -0.047 0.000 1.015 104 V CA -0.740 61.532 62.300 -0.046 0.000 0.834 104 V CB 2.031 33.822 31.823 -0.054 0.000 1.009 104 V HN -0.021 nan 8.190 nan 0.000 0.428 105 D N 5.011 125.389 120.400 -0.037 0.000 2.467 105 D HA 0.355 4.995 4.640 0.000 0.000 0.220 105 D C 0.084 176.369 176.300 -0.026 0.000 1.103 105 D CA -0.219 53.753 54.000 -0.047 0.000 0.886 105 D CB 0.724 41.497 40.800 -0.044 0.000 1.025 105 D HN 0.404 nan 8.370 nan 0.000 0.514 106 L N 3.357 124.566 121.223 -0.024 0.000 2.525 106 L HA 0.057 4.397 4.340 0.000 0.000 0.278 106 L C 1.389 178.276 176.870 0.028 0.000 1.218 106 L CA 0.096 54.944 54.840 0.013 0.000 0.878 106 L CB 0.672 42.745 42.059 0.022 0.000 1.127 106 L HN 0.421 nan 8.230 nan 0.000 0.492 107 D N 2.063 122.500 120.400 0.061 0.000 2.289 107 D HA 0.086 4.726 4.640 0.000 0.000 0.207 107 D C 0.740 177.154 176.300 0.191 0.000 0.966 107 D CA 0.642 54.699 54.000 0.094 0.000 0.868 107 D CB 0.788 41.632 40.800 0.073 0.000 0.943 107 D HN 0.712 nan 8.370 nan 0.000 0.514 108 G N 0.252 109.171 108.800 0.198 0.000 2.703 108 G HA2 0.559 4.519 3.960 0.000 0.000 0.294 108 G HA3 0.559 4.519 3.960 0.000 0.000 0.294 108 G C -1.593 173.413 174.900 0.176 0.000 1.451 108 G CA -0.628 44.613 45.100 0.236 0.000 0.869 108 G HN -0.003 nan 8.290 nan 0.000 0.516 109 I N 0.870 121.438 120.570 -0.003 0.000 2.500 109 I HA 0.377 4.547 4.170 0.000 0.000 0.286 109 I C -1.422 174.658 176.117 -0.062 0.000 1.063 109 I CA -0.664 60.687 61.300 0.085 0.000 1.062 109 I CB 2.065 40.106 38.000 0.068 0.000 1.223 109 I HN 0.401 nan 8.210 nan 0.000 0.435 110 Y N 5.950 126.399 120.300 0.249 0.000 2.446 110 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 110 Y C -0.478 175.608 175.900 0.311 0.000 0.984 110 Y CA -0.830 57.403 58.100 0.221 0.000 1.058 110 Y CB 2.026 40.568 38.460 0.138 0.000 1.220 110 Y HN 0.482 nan 8.280 nan 0.000 0.455 111 Y N -0.594 119.824 120.300 0.196 0.000 2.597 111 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 111 Y C -1.460 174.427 175.900 -0.022 0.000 1.097 111 Y CA -1.882 56.254 58.100 0.060 0.000 1.037 111 Y CB 1.183 39.584 38.460 -0.100 0.000 1.305 111 Y HN 0.723 nan 8.280 nan 0.000 0.463 112 C N 5.358 124.625 119.300 -0.055 0.000 2.316 112 C HA 0.566 5.026 4.460 0.000 0.000 0.324 112 C C -1.909 172.965 174.990 -0.193 0.000 1.226 112 C CA -2.088 56.836 59.018 -0.157 0.000 1.450 112 C CB 0.923 28.677 27.740 0.022 0.000 2.123 112 C HN 0.763 nan 8.230 nan 0.000 0.454 113 P HA 0.116 nan 4.420 nan 0.000 0.255 113 P C -0.123 176.976 177.300 -0.335 0.000 1.248 113 P CA 0.410 63.241 63.100 -0.448 0.000 0.807 113 P CB -0.054 31.267 31.700 -0.631 0.000 1.150 114 H N -0.318 118.769 119.070 0.028 0.000 2.505 114 H HA 0.481 5.037 4.556 0.000 0.000 0.355 114 H C 0.235 175.645 175.328 0.137 0.000 1.179 114 H CA -0.018 56.094 56.048 0.107 0.000 1.343 114 H CB 0.770 30.574 29.762 0.070 0.000 1.501 114 H HN 0.043 nan 8.280 nan 0.000 0.569 115 H N 1.749 120.929 119.070 0.184 0.000 3.086 115 H HA 0.081 4.637 4.556 0.000 0.000 0.353 115 H C -2.376 173.006 175.328 0.089 0.000 1.134 115 H CA -2.047 54.066 56.048 0.107 0.000 1.248 115 H CB 2.630 32.429 29.762 0.062 0.000 1.878 115 H HN 0.475 nan 8.280 nan 0.000 0.527 116 P HA -0.061 nan 4.420 nan 0.000 0.223 116 P C 0.399 177.788 177.300 0.148 0.000 1.151 116 P CA 1.044 64.163 63.100 0.031 0.000 0.787 116 P CB 0.527 32.189 31.700 -0.064 0.000 0.788 117 Q N -0.182 119.843 119.800 0.375 0.000 2.188 117 Q HA 0.240 4.580 4.340 0.000 0.000 0.212 117 Q C 0.912 177.007 176.000 0.158 0.000 0.846 117 Q CA -0.418 55.530 55.803 0.242 0.000 0.989 117 Q CB 0.485 29.348 28.738 0.208 0.000 1.114 117 Q HN 0.130 nan 8.270 nan 0.000 0.488 118 G N 0.380 109.296 108.800 0.193 0.000 2.368 118 G HA2 -0.039 3.921 3.960 0.000 0.000 0.233 118 G HA3 -0.039 3.921 3.960 0.000 0.000 0.233 118 G C 0.542 175.469 174.900 0.045 0.000 1.267 118 G CA -0.195 44.959 45.100 0.090 0.000 0.873 118 G HN 0.148 nan 8.290 nan 0.000 0.539 119 S N 0.255 115.956 115.700 0.002 0.000 2.446 119 S HA -0.011 4.459 4.470 0.000 0.000 0.225 119 S C 1.180 175.789 174.600 0.015 0.000 1.016 119 S CA 0.053 58.251 58.200 -0.004 0.000 0.943 119 S CB 0.241 63.420 63.200 -0.035 0.000 0.786 119 S HN 0.393 nan 8.310 nan 0.000 0.508 120 V N 3.199 123.141 119.914 0.047 0.000 2.389 120 V HA 0.138 4.258 4.120 0.000 0.000 0.264 120 V C 1.380 177.516 176.094 0.069 0.000 1.049 120 V CA -0.240 62.111 62.300 0.086 0.000 0.932 120 V CB 0.921 32.863 31.823 0.199 0.000 1.011 120 V HN 0.414 nan 8.190 nan 0.000 0.475 121 E N 3.987 124.187 120.200 0.001 0.000 2.086 121 E HA -0.310 4.040 4.350 0.000 0.000 0.200 121 E C 1.928 178.463 176.600 -0.109 0.000 1.012 121 E CA 2.142 58.520 56.400 -0.037 0.000 0.812 121 E CB 0.086 29.758 29.700 -0.046 0.000 0.743 121 E HN 0.871 nan 8.360 nan 0.000 0.453 122 E N -1.036 119.010 120.200 -0.256 0.000 2.209 122 E HA -0.192 4.158 4.350 0.000 0.000 0.196 122 E C 0.917 177.130 176.600 -0.645 0.000 0.993 122 E CA 1.220 57.290 56.400 -0.551 0.000 0.819 122 E CB -0.064 29.115 29.700 -0.868 0.000 0.745 122 E HN 0.404 nan 8.360 nan 0.000 0.477 123 F N -0.491 119.494 119.950 0.057 0.000 2.706 123 F HA 0.281 4.808 4.527 0.000 0.000 0.313 123 F C 0.782 176.666 175.800 0.140 0.000 1.096 123 F CA -0.614 57.457 58.000 0.118 0.000 1.219 123 F CB 0.555 39.569 39.000 0.022 0.000 1.051 123 F HN -0.240 nan 8.300 nan 0.000 0.568 124 R N 3.278 123.882 120.500 0.174 0.000 2.272 124 R HA 0.306 4.646 4.340 0.000 0.000 0.334 124 R C -0.672 175.674 176.300 0.077 0.000 1.117 124 R CA 0.194 56.372 56.100 0.130 0.000 0.966 124 R CB -0.003 30.341 30.300 0.074 0.000 1.049 124 R HN 0.483 nan 8.270 nan 0.000 0.477 125 Q N 1.123 120.968 119.800 0.075 0.000 2.791 125 Q HA 0.190 4.530 4.340 0.000 0.000 0.280 125 Q C -1.663 174.304 176.000 -0.054 0.000 0.928 125 Q CA -1.062 54.729 55.803 -0.021 0.000 0.819 125 Q CB 0.971 29.653 28.738 -0.093 0.000 1.552 125 Q HN 0.194 nan 8.270 nan 0.000 0.410 126 V N 1.106 120.967 119.914 -0.088 0.000 2.881 126 V HA 0.563 4.683 4.120 0.000 0.000 0.303 126 V C 0.586 176.555 176.094 -0.208 0.000 1.070 126 V CA 0.223 62.456 62.300 -0.111 0.000 1.074 126 V CB 0.719 32.491 31.823 -0.086 0.000 1.012 126 V HN 1.041 nan 8.190 nan 0.000 0.482 127 C N 1.689 120.849 119.300 -0.233 0.000 3.340 127 C HA 0.698 5.158 4.460 0.000 0.000 0.333 127 C C 0.058 174.800 174.990 -0.414 0.000 1.464 127 C CA -0.290 58.538 59.018 -0.316 0.000 1.337 127 C CB 1.699 29.206 27.740 -0.388 0.000 1.740 127 C HN 0.787 nan 8.230 nan 0.000 0.450 128 D N -0.780 119.410 120.400 -0.351 0.000 2.501 128 D HA 0.106 4.746 4.640 0.000 0.000 0.224 128 D C 1.216 177.430 176.300 -0.143 0.000 1.202 128 D CA 0.245 53.977 54.000 -0.448 0.000 0.829 128 D CB -0.759 39.837 40.800 -0.340 0.000 1.023 128 D HN 0.830 nan 8.370 nan 0.000 0.499 129 C N -1.142 118.129 119.300 -0.049 0.000 2.912 129 C HA 0.371 4.831 4.460 0.000 0.000 0.274 129 C C 1.181 176.228 174.990 0.095 0.000 1.248 129 C CA -0.934 58.109 59.018 0.041 0.000 1.694 129 C CB -1.273 26.504 27.740 0.060 0.000 2.024 129 C HN 0.100 nan 8.230 nan 0.000 0.605 130 R N 2.796 123.380 120.500 0.139 0.000 2.288 130 R HA 0.226 4.566 4.340 0.000 0.000 0.330 130 R C -0.258 176.124 176.300 0.137 0.000 1.069 130 R CA 0.023 56.211 56.100 0.146 0.000 0.941 130 R CB 0.299 30.688 30.300 0.147 0.000 0.998 130 R HN 0.493 nan 8.270 nan 0.000 0.452 131 K N 6.108 126.550 120.400 0.070 0.000 2.524 131 K HA -0.006 4.314 4.320 0.000 0.000 0.279 131 K C -1.611 174.974 176.600 -0.024 0.000 0.993 131 K CA -0.954 55.343 56.287 0.017 0.000 1.030 131 K CB 0.620 33.128 32.500 0.013 0.000 0.891 131 K HN 0.506 nan 8.250 nan 0.000 0.488 132 P HA -0.050 nan 4.420 nan 0.000 0.249 132 P C -0.604 176.613 177.300 -0.140 0.000 1.229 132 P CA 0.440 63.464 63.100 -0.127 0.000 0.788 132 P CB 0.122 31.727 31.700 -0.157 0.000 1.072 133 H N 2.475 121.520 119.070 -0.042 0.000 2.848 133 H HA 0.067 4.623 4.556 0.000 0.000 0.341 133 H C -1.114 174.175 175.328 -0.064 0.000 1.060 133 H CA -1.129 54.889 56.048 -0.050 0.000 1.444 133 H CB 0.524 30.260 29.762 -0.044 0.000 1.446 133 H HN 0.083 nan 8.280 nan 0.000 0.583 134 P HA -0.019 nan 4.420 nan 0.000 0.249 134 P C 1.435 178.693 177.300 -0.069 0.000 1.229 134 P CA 0.510 63.580 63.100 -0.049 0.000 0.788 134 P CB 0.175 31.834 31.700 -0.069 0.000 1.072 135 G N 1.195 109.979 108.800 -0.026 0.000 2.513 135 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 135 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 135 G C 1.533 176.377 174.900 -0.093 0.000 1.160 135 G CA 0.924 45.993 45.100 -0.052 0.000 0.767 135 G HN 0.219 nan 8.290 nan 0.000 0.571 136 M N -0.224 119.319 119.600 -0.095 0.000 2.175 136 M HA 0.112 4.592 4.480 0.000 0.000 0.264 136 M C 2.595 178.697 176.300 -0.330 0.000 1.063 136 M CA 0.841 56.044 55.300 -0.162 0.000 1.119 136 M CB -0.284 32.296 32.600 -0.032 0.000 1.377 136 M HN 0.176 nan 8.290 nan 0.000 0.415 137 L N -0.120 120.925 121.223 -0.296 0.000 2.056 137 L HA -0.202 4.138 4.340 0.000 0.000 0.207 137 L C 2.302 179.010 176.870 -0.271 0.000 1.078 137 L CA 1.090 55.659 54.840 -0.452 0.000 0.749 137 L CB -0.649 41.065 42.059 -0.576 0.000 0.901 137 L HN 0.337 nan 8.230 nan 0.000 0.433 138 L N -1.120 119.993 121.223 -0.184 0.000 2.093 138 L HA -0.152 4.188 4.340 0.000 0.000 0.208 138 L C 2.721 179.553 176.870 -0.063 0.000 1.085 138 L CA 0.909 55.694 54.840 -0.092 0.000 0.755 138 L CB -0.518 41.502 42.059 -0.066 0.000 0.904 138 L HN 0.190 nan 8.230 nan 0.000 0.435 139 S N 0.221 115.848 115.700 -0.122 0.000 2.356 139 S HA -0.168 4.302 4.470 0.000 0.000 0.223 139 S C 2.247 176.808 174.600 -0.066 0.000 1.032 139 S CA 1.247 59.397 58.200 -0.082 0.000 1.005 139 S CB -0.323 62.821 63.200 -0.093 0.000 0.867 139 S HN 0.488 nan 8.310 nan 0.000 0.449 140 A N 2.072 124.689 122.820 -0.338 0.000 1.908 140 A HA -0.186 4.134 4.320 0.000 0.000 0.218 140 A C 2.089 179.800 177.584 0.212 0.000 1.181 140 A CA 1.785 53.798 52.037 -0.041 0.000 0.627 140 A CB -0.663 18.334 19.000 -0.004 0.000 0.818 140 A HN 0.453 nan 8.150 nan 0.000 0.445 141 R N -0.455 120.144 120.500 0.165 0.000 2.103 141 R HA -0.202 4.138 4.340 0.000 0.000 0.242 141 R C 1.204 177.607 176.300 0.172 0.000 1.142 141 R CA 2.120 58.334 56.100 0.191 0.000 0.960 141 R CB -0.376 30.001 30.300 0.128 0.000 0.858 141 R HN 0.476 nan 8.270 nan 0.000 0.439 142 D N -0.813 119.674 120.400 0.145 0.000 2.183 142 D HA -0.131 4.509 4.640 0.000 0.000 0.205 142 D C 1.566 177.971 176.300 0.175 0.000 0.962 142 D CA 0.823 54.901 54.000 0.129 0.000 0.849 142 D CB -0.422 40.436 40.800 0.097 0.000 0.978 142 D HN 0.283 nan 8.370 nan 0.000 0.488 143 Y N 1.056 121.423 120.300 0.112 0.000 2.200 143 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 143 Y C 1.653 177.634 175.900 0.136 0.000 1.137 143 Y CA 1.362 59.545 58.100 0.138 0.000 1.163 143 Y CB -0.117 38.479 38.460 0.227 0.000 0.988 143 Y HN -0.112 nan 8.280 nan 0.000 0.518 144 L N -0.874 120.377 121.223 0.047 0.000 2.693 144 L HA 0.115 4.455 4.340 0.000 0.000 0.235 144 L C 0.138 177.061 176.870 0.089 0.000 1.127 144 L CA 0.318 55.129 54.840 -0.047 0.000 0.914 144 L CB -0.387 41.699 42.059 0.044 0.000 1.193 144 L HN 0.277 nan 8.230 nan 0.000 0.502 145 H N 1.085 120.156 119.070 0.001 0.000 2.765 145 H HA -0.146 4.410 4.556 0.000 0.000 0.332 145 H C -0.260 175.083 175.328 0.026 0.000 1.180 145 H CA -0.384 55.671 56.048 0.011 0.000 1.142 145 H CB -0.758 28.995 29.762 -0.014 0.000 1.576 145 H HN 0.258 nan 8.280 nan 0.000 0.420 146 I N 1.884 122.543 120.570 0.147 0.000 2.396 146 I HA 0.024 4.194 4.170 0.000 0.000 0.292 146 I C 0.745 176.900 176.117 0.063 0.000 0.999 146 I CA -0.286 61.063 61.300 0.082 0.000 1.310 146 I CB 1.023 39.124 38.000 0.169 0.000 1.404 146 I HN 0.325 nan 8.210 nan 0.000 0.496 147 D N 7.241 127.645 120.400 0.007 0.000 2.402 147 D HA 0.088 4.728 4.640 0.000 0.000 0.235 147 D C 0.842 177.185 176.300 0.072 0.000 1.226 147 D CA -0.162 53.847 54.000 0.014 0.000 0.918 147 D CB 0.838 41.621 40.800 -0.028 0.000 1.043 147 D HN 0.355 nan 8.370 nan 0.000 0.506 148 M N 2.685 122.336 119.600 0.086 0.000 2.200 148 M HA -0.058 4.422 4.480 0.000 0.000 0.265 148 M C 2.024 178.354 176.300 0.050 0.000 1.066 148 M CA 0.706 56.074 55.300 0.113 0.000 1.127 148 M CB -1.235 31.412 32.600 0.078 0.000 1.379 148 M HN 0.483 nan 8.290 nan 0.000 0.420 149 A N 0.175 123.002 122.820 0.012 0.000 2.024 149 A HA 0.053 4.373 4.320 0.000 0.000 0.220 149 A C 2.165 179.722 177.584 -0.044 0.000 1.164 149 A CA 1.812 53.832 52.037 -0.027 0.000 0.643 149 A CB -0.653 18.334 19.000 -0.021 0.000 0.806 149 A HN 0.490 nan 8.150 nan 0.000 0.451 150 A N -1.013 121.811 122.820 0.006 0.000 2.275 150 A HA 0.490 4.810 4.320 0.000 0.000 0.212 150 A C 1.032 178.692 177.584 0.127 0.000 1.201 150 A CA 0.387 52.453 52.037 0.048 0.000 0.843 150 A CB -0.085 18.955 19.000 0.068 0.000 0.873 150 A HN 0.329 nan 8.150 nan 0.000 0.492 151 S N -1.516 114.221 115.700 0.060 0.000 2.745 151 S HA 0.746 5.216 4.470 0.000 0.000 0.292 151 S C -1.140 173.401 174.600 -0.098 0.000 1.133 151 S CA -0.214 58.086 58.200 0.168 0.000 0.998 151 S CB 0.585 63.952 63.200 0.278 0.000 1.087 151 S HN 0.312 nan 8.310 nan 0.000 0.551 152 Y N 0.451 120.770 120.300 0.031 0.000 2.512 152 Y HA 0.619 5.169 4.550 0.000 0.000 0.348 152 Y C -0.311 175.645 175.900 0.094 0.000 0.990 152 Y CA -0.921 57.141 58.100 -0.063 0.000 1.033 152 Y CB 1.714 40.041 38.460 -0.220 0.000 1.259 152 Y HN 0.523 nan 8.280 nan 0.000 0.461 153 M N 3.132 122.831 119.600 0.164 0.000 2.243 153 M HA 0.746 5.226 4.480 0.000 0.000 0.324 153 M C -2.140 174.226 176.300 0.110 0.000 1.031 153 M CA -0.641 54.760 55.300 0.167 0.000 0.949 153 M CB 1.205 33.835 32.600 0.050 0.000 1.615 153 M HN 0.308 nan 8.290 nan 0.000 0.430 154 V N 5.111 125.098 119.914 0.122 0.000 2.487 154 V HA 1.006 5.126 4.120 0.000 0.000 0.298 154 V C 0.275 176.418 176.094 0.082 0.000 1.028 154 V CA -0.173 62.181 62.300 0.090 0.000 0.860 154 V CB 0.911 32.781 31.823 0.078 0.000 0.991 154 V HN 1.032 nan 8.190 nan 0.000 0.427 155 G N 2.914 111.752 108.800 0.063 0.000 2.619 155 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 155 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 155 G C -0.831 174.092 174.900 0.039 0.000 1.330 155 G CA 0.164 45.295 45.100 0.052 0.000 0.789 155 G HN 0.572 nan 8.290 nan 0.000 0.487 156 D N -1.093 119.323 120.400 0.027 0.000 2.503 156 D HA 0.209 4.849 4.640 0.000 0.000 0.218 156 D C 0.283 176.591 176.300 0.013 0.000 1.183 156 D CA 0.169 54.180 54.000 0.018 0.000 0.827 156 D CB 0.667 41.471 40.800 0.007 0.000 1.034 156 D HN 0.326 nan 8.370 nan 0.000 0.510 157 K N -0.003 120.405 120.400 0.013 0.000 2.443 157 K HA 0.285 4.605 4.320 0.000 0.000 0.251 157 K C 0.280 176.881 176.600 0.002 0.000 0.972 157 K CA -0.968 55.323 56.287 0.007 0.000 0.833 157 K CB 2.767 35.270 32.500 0.006 0.000 1.317 157 K HN -0.166 nan 8.250 nan 0.000 0.441 158 L N 2.590 123.811 121.223 -0.003 0.000 2.043 158 L HA -0.228 4.112 4.340 0.000 0.000 0.212 158 L C 2.123 178.981 176.870 -0.020 0.000 1.075 158 L CA 2.072 56.906 54.840 -0.011 0.000 0.752 158 L CB -0.514 41.538 42.059 -0.013 0.000 0.891 158 L HN 0.842 nan 8.230 nan 0.000 0.432 159 E N -1.719 118.469 120.200 -0.019 0.000 2.153 159 E HA -0.241 4.109 4.350 0.000 0.000 0.194 159 E C 1.406 177.990 176.600 -0.028 0.000 0.988 159 E CA 1.338 57.720 56.400 -0.030 0.000 0.811 159 E CB -0.610 29.076 29.700 -0.024 0.000 0.746 159 E HN 0.548 nan 8.360 nan 0.000 0.466 160 D N 0.990 121.382 120.400 -0.012 0.000 2.117 160 D HA -0.128 4.512 4.640 0.000 0.000 0.197 160 D C 2.030 178.313 176.300 -0.029 0.000 0.987 160 D CA 1.186 55.180 54.000 -0.011 0.000 0.829 160 D CB -0.128 40.679 40.800 0.012 0.000 0.961 160 D HN 0.258 nan 8.370 nan 0.000 0.460 161 M N 0.560 120.144 119.600 -0.026 0.000 2.200 161 M HA -0.055 4.425 4.480 0.000 0.000 0.265 161 M C 2.113 178.382 176.300 -0.052 0.000 1.066 161 M CA 1.152 56.430 55.300 -0.036 0.000 1.127 161 M CB -0.938 31.647 32.600 -0.025 0.000 1.379 161 M HN 0.066 nan 8.290 nan 0.000 0.420 162 Q N -0.062 119.707 119.800 -0.051 0.000 2.079 162 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 162 Q C 2.273 178.228 176.000 -0.075 0.000 0.974 162 Q CA 1.562 57.328 55.803 -0.062 0.000 0.840 162 Q CB -0.253 28.445 28.738 -0.067 0.000 0.898 162 Q HN 0.560 nan 8.270 nan 0.000 0.430 163 A N 1.290 124.064 122.820 -0.077 0.000 1.908 163 A HA -0.174 4.146 4.320 0.000 0.000 0.218 163 A C 2.310 179.823 177.584 -0.119 0.000 1.181 163 A CA 1.691 53.674 52.037 -0.090 0.000 0.627 163 A CB -0.819 18.130 19.000 -0.084 0.000 0.818 163 A HN 0.404 nan 8.150 nan 0.000 0.445 164 A N -0.018 122.732 122.820 -0.117 0.000 1.877 164 A HA -0.041 4.279 4.320 0.000 0.000 0.216 164 A C 2.394 179.910 177.584 -0.114 0.000 1.186 164 A CA 2.448 54.404 52.037 -0.135 0.000 0.620 164 A CB -1.371 17.566 19.000 -0.106 0.000 0.822 164 A HN 1.241 nan 8.150 nan 0.000 0.443 165 V N -2.200 117.660 119.914 -0.089 0.000 2.407 165 V HA -0.095 4.025 4.120 0.000 0.000 0.248 165 V C 2.500 178.551 176.094 -0.072 0.000 1.055 165 V CA 2.048 64.302 62.300 -0.076 0.000 1.049 165 V CB -1.481 30.305 31.823 -0.062 0.000 0.662 165 V HN 0.549 nan 8.190 nan 0.000 0.455 166 A N 0.724 123.500 122.820 -0.073 0.000 1.933 166 A HA 0.175 4.495 4.320 0.000 0.000 0.218 166 A C 2.314 179.856 177.584 -0.069 0.000 1.175 166 A CA 2.038 54.038 52.037 -0.063 0.000 0.628 166 A CB -0.929 18.036 19.000 -0.057 0.000 0.814 166 A HN 1.152 nan 8.150 nan 0.000 0.444 167 A N -1.667 121.094 122.820 -0.098 0.000 2.278 167 A HA 0.312 4.632 4.320 0.000 0.000 0.212 167 A C 0.855 178.387 177.584 -0.087 0.000 1.213 167 A CA 0.681 52.651 52.037 -0.112 0.000 0.840 167 A CB -0.539 18.343 19.000 -0.197 0.000 0.866 167 A HN 0.614 nan 8.150 nan 0.000 0.489 168 N N -1.446 117.209 118.700 -0.074 0.000 2.776 168 N HA -0.137 4.603 4.740 0.000 0.000 0.249 168 N C -0.511 174.963 175.510 -0.060 0.000 1.111 168 N CA 0.847 53.863 53.050 -0.057 0.000 0.711 168 N CB -1.910 36.556 38.487 -0.036 0.000 1.065 168 N HN 0.173 nan 8.380 nan 0.000 0.556 169 V N 0.010 119.874 119.914 -0.083 0.000 2.521 169 V HA 0.283 4.403 4.120 0.000 0.000 0.286 169 V C 2.071 178.086 176.094 -0.132 0.000 1.034 169 V CA 0.660 62.916 62.300 -0.073 0.000 1.045 169 V CB 0.996 32.775 31.823 -0.074 0.000 0.974 169 V HN 0.449 nan 8.190 nan 0.000 0.480 170 G N 4.255 112.951 108.800 -0.173 0.000 2.418 170 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 170 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 170 G C 0.613 175.301 174.900 -0.353 0.000 1.158 170 G CA 0.734 45.692 45.100 -0.237 0.000 0.771 170 G HN 0.631 nan 8.290 nan 0.000 0.545 171 T N 0.385 114.622 114.554 -0.528 0.000 2.879 171 T HA 0.513 4.863 4.350 0.000 0.000 0.290 171 T C -0.904 173.531 174.700 -0.442 0.000 0.993 171 T CA -0.603 61.102 62.100 -0.659 0.000 0.975 171 T CB 2.284 70.436 68.868 -1.194 0.000 0.981 171 T HN 0.047 nan 8.240 nan 0.000 0.439 172 K N 2.278 122.476 120.400 -0.338 0.000 2.265 172 K HA 0.661 4.981 4.320 0.000 0.000 0.267 172 K C -1.006 175.519 176.600 -0.125 0.000 0.994 172 K CA -0.733 55.452 56.287 -0.170 0.000 0.860 172 K CB 1.711 34.143 32.500 -0.114 0.000 1.099 172 K HN 0.293 nan 8.250 nan 0.000 0.448 173 V N 5.048 124.945 119.914 -0.029 0.000 2.444 173 V HA 0.348 4.468 4.120 0.000 0.000 0.294 173 V C -0.291 175.855 176.094 0.086 0.000 1.022 173 V CA -0.920 61.425 62.300 0.075 0.000 0.850 173 V CB 1.334 33.240 31.823 0.140 0.000 0.992 173 V HN 0.653 nan 8.190 nan 0.000 0.426 174 L N 5.293 126.577 121.223 0.102 0.000 2.325 174 L HA 0.704 5.044 4.340 0.000 0.000 0.279 174 L C -0.012 176.907 176.870 0.083 0.000 1.054 174 L CA -0.625 54.261 54.840 0.076 0.000 0.804 174 L CB 1.902 43.999 42.059 0.063 0.000 1.200 174 L HN 0.640 nan 8.230 nan 0.000 0.436 175 V N 0.628 120.578 119.914 0.060 0.000 2.994 175 V HA 0.528 4.648 4.120 0.000 0.000 0.318 175 V C 0.426 176.539 176.094 0.032 0.000 1.085 175 V CA -0.863 61.467 62.300 0.050 0.000 0.998 175 V CB 1.872 33.721 31.823 0.044 0.000 1.063 175 V HN 0.749 nan 8.190 nan 0.000 0.447 176 R N 0.029 120.543 120.500 0.024 0.000 2.393 176 R HA 0.149 4.490 4.340 0.000 0.000 0.244 176 R C 1.237 177.538 176.300 0.002 0.000 0.920 176 R CA 0.705 56.813 56.100 0.014 0.000 1.076 176 R CB 0.240 30.548 30.300 0.014 0.000 1.119 176 R HN 0.980 nan 8.270 nan 0.000 0.524 177 T N -2.952 111.601 114.554 -0.001 0.000 3.129 177 T HA 0.191 4.541 4.350 0.000 0.000 0.251 177 T C 1.015 175.693 174.700 -0.036 0.000 1.117 177 T CA 0.189 62.279 62.100 -0.017 0.000 1.034 177 T CB 0.738 69.597 68.868 -0.015 0.000 0.968 177 T HN 0.212 nan 8.240 nan 0.000 0.526 178 G N 0.919 109.702 108.800 -0.027 0.000 3.407 178 G HA2 0.594 4.554 3.960 0.000 0.000 0.187 178 G HA3 0.594 4.554 3.960 0.000 0.000 0.187 178 G C -0.221 174.661 174.900 -0.031 0.000 1.262 178 G CA -0.380 44.696 45.100 -0.040 0.000 0.808 178 G HN 0.537 nan 8.290 nan 0.000 0.687 179 K N 0.861 121.246 120.400 -0.026 0.000 2.436 179 K HA 0.519 4.839 4.320 0.000 0.000 0.275 179 K C -2.354 174.240 176.600 -0.010 0.000 0.999 179 K CA -1.023 55.252 56.287 -0.020 0.000 0.980 179 K CB -0.852 31.638 32.500 -0.017 0.000 0.919 179 K HN 0.356 nan 8.250 nan 0.000 0.484 180 P HA 0.008 nan 4.420 nan 0.000 0.264 180 P C -0.310 176.991 177.300 0.002 0.000 1.183 180 P CA -0.444 62.655 63.100 -0.002 0.000 0.763 180 P CB 0.218 31.918 31.700 -0.001 0.000 0.807 181 I N 3.119 123.693 120.570 0.007 0.000 2.581 181 I HA 0.017 4.187 4.170 0.000 0.000 0.285 181 I C 1.350 177.472 176.117 0.009 0.000 1.129 181 I CA 0.349 61.656 61.300 0.011 0.000 1.397 181 I CB -0.812 37.198 38.000 0.017 0.000 1.399 181 I HN 0.368 nan 8.210 nan 0.000 0.537 182 T N 5.082 119.641 114.554 0.008 0.000 2.899 182 T HA 0.347 4.698 4.350 0.000 0.000 0.284 182 T C -1.755 172.950 174.700 0.008 0.000 1.004 182 T CA -1.647 60.456 62.100 0.006 0.000 1.043 182 T CB 1.359 70.229 68.868 0.004 0.000 1.013 182 T HN 0.304 nan 8.240 nan 0.000 0.518 183 P HA -0.026 nan 4.420 nan 0.000 0.218 183 P C 1.139 178.443 177.300 0.007 0.000 1.149 183 P CA 0.868 63.973 63.100 0.008 0.000 0.817 183 P CB 0.093 31.797 31.700 0.006 0.000 0.785 184 E N -0.274 119.928 120.200 0.003 0.000 2.072 184 E HA -0.081 4.270 4.350 0.000 0.000 0.191 184 E C 2.155 178.756 176.600 0.001 0.000 0.985 184 E CA 1.390 57.790 56.400 0.000 0.000 0.801 184 E CB -1.270 28.428 29.700 -0.004 0.000 0.750 184 E HN 0.119 nan 8.360 nan 0.000 0.452 185 A N 0.966 123.787 122.820 0.003 0.000 1.877 185 A HA -0.270 4.050 4.320 0.000 0.000 0.216 185 A C 2.187 179.778 177.584 0.012 0.000 1.186 185 A CA 1.817 53.857 52.037 0.005 0.000 0.620 185 A CB -0.602 18.402 19.000 0.008 0.000 0.822 185 A HN 0.316 nan 8.150 nan 0.000 0.443 186 E N -0.024 120.186 120.200 0.017 0.000 2.085 186 E HA -0.266 4.084 4.350 0.000 0.000 0.194 186 E C 1.691 178.305 176.600 0.025 0.000 0.994 186 E CA 1.496 57.912 56.400 0.026 0.000 0.801 186 E CB -0.178 29.537 29.700 0.025 0.000 0.743 186 E HN 0.566 nan 8.360 nan 0.000 0.453 187 N N 0.269 118.978 118.700 0.015 0.000 2.149 187 N HA -0.161 4.579 4.740 0.000 0.000 0.188 187 N C 1.434 176.948 175.510 0.007 0.000 1.019 187 N CA 1.446 54.503 53.050 0.012 0.000 0.857 187 N CB -0.345 38.145 38.487 0.005 0.000 0.997 187 N HN 0.260 nan 8.380 nan 0.000 0.426 188 A N -0.263 122.558 122.820 0.002 0.000 2.178 188 A HA 0.468 4.788 4.320 0.000 0.000 0.211 188 A C 1.031 178.609 177.584 -0.011 0.000 1.157 188 A CA 0.311 52.342 52.037 -0.010 0.000 0.780 188 A CB -0.105 18.885 19.000 -0.017 0.000 0.828 188 A HN 0.278 nan 8.150 nan 0.000 0.476 189 A N -0.264 122.560 122.820 0.007 0.000 2.302 189 A HA 0.492 4.812 4.320 0.000 0.000 0.285 189 A C 0.383 177.983 177.584 0.026 0.000 1.105 189 A CA -0.213 51.832 52.037 0.013 0.000 0.816 189 A CB 0.463 19.490 19.000 0.045 0.000 1.067 189 A HN 0.246 nan 8.150 nan 0.000 0.489 190 D N -0.128 120.270 120.400 -0.004 0.000 2.197 190 D HA 0.020 4.661 4.640 0.000 0.000 0.212 190 D C -0.347 176.136 176.300 0.306 0.000 0.963 190 D CA 1.206 55.229 54.000 0.039 0.000 0.864 190 D CB 0.106 40.787 40.800 -0.200 0.000 1.009 190 D HN 0.601 nan 8.370 nan 0.000 0.479 191 W N 0.811 122.132 121.300 0.035 0.000 2.781 191 W HA 0.523 5.184 4.660 0.000 0.000 0.345 191 W C -0.593 175.945 176.519 0.031 0.000 1.085 191 W CA -1.001 56.367 57.345 0.039 0.000 1.198 191 W CB 0.877 30.373 29.460 0.060 0.000 1.423 191 W HN -0.459 nan 8.180 nan 0.000 0.532 192 V N 4.140 124.204 119.914 0.250 0.000 2.531 192 V HA 0.505 4.625 4.120 0.000 0.000 0.301 192 V C -0.183 175.979 176.094 0.113 0.000 1.034 192 V CA -0.835 61.554 62.300 0.150 0.000 0.865 192 V CB 1.353 33.231 31.823 0.091 0.000 0.995 192 V HN 0.372 nan 8.190 nan 0.000 0.424 193 L N 3.007 124.295 121.223 0.107 0.000 2.319 193 L HA 0.600 4.940 4.340 0.000 0.000 0.267 193 L C 1.100 177.996 176.870 0.043 0.000 1.011 193 L CA -0.866 54.014 54.840 0.066 0.000 0.818 193 L CB 1.845 43.955 42.059 0.086 0.000 1.316 193 L HN 0.444 nan 8.230 nan 0.000 0.432 194 N N 0.003 118.717 118.700 0.023 0.000 2.104 194 N HA -0.103 4.637 4.740 0.000 0.000 0.190 194 N C 0.423 175.945 175.510 0.021 0.000 1.024 194 N CA 0.988 54.048 53.050 0.017 0.000 0.853 194 N CB 0.129 38.621 38.487 0.008 0.000 1.008 194 N HN 0.598 nan 8.380 nan 0.000 0.424 195 S N -1.927 113.788 115.700 0.025 0.000 2.611 195 S HA 0.254 4.724 4.470 0.000 0.000 0.268 195 S C 0.204 174.823 174.600 0.032 0.000 1.156 195 S CA -0.714 57.502 58.200 0.026 0.000 0.817 195 S CB 0.298 63.510 63.200 0.020 0.000 1.122 195 S HN -0.039 nan 8.310 nan 0.000 0.466 196 L N 3.083 124.327 121.223 0.034 0.000 2.191 196 L HA 0.240 4.580 4.340 0.000 0.000 0.212 196 L C 2.379 179.260 176.870 0.018 0.000 1.103 196 L CA 2.741 57.599 54.840 0.031 0.000 0.769 196 L CB -1.144 40.939 42.059 0.040 0.000 0.908 196 L HN 0.863 nan 8.230 nan 0.000 0.438 197 A N -1.049 121.783 122.820 0.020 0.000 2.070 197 A HA -0.190 4.130 4.320 0.000 0.000 0.220 197 A C 1.838 179.423 177.584 0.002 0.000 1.159 197 A CA 1.784 53.827 52.037 0.011 0.000 0.656 197 A CB -0.616 18.392 19.000 0.014 0.000 0.800 197 A HN 0.579 nan 8.150 nan 0.000 0.453 198 D N -0.832 119.571 120.400 0.005 0.000 2.349 198 D HA 0.010 4.650 4.640 0.000 0.000 0.215 198 D C 1.598 177.894 176.300 -0.006 0.000 1.016 198 D CA 0.264 54.261 54.000 -0.004 0.000 0.870 198 D CB 0.159 40.958 40.800 -0.002 0.000 0.917 198 D HN 0.403 nan 8.370 nan 0.000 0.524 199 L N 1.466 122.688 121.223 -0.001 0.000 2.072 199 L HA 0.010 4.350 4.340 0.000 0.000 0.205 199 L C -0.975 175.869 176.870 -0.043 0.000 1.079 199 L CA 1.751 56.588 54.840 -0.005 0.000 0.752 199 L CB -1.132 40.901 42.059 -0.042 0.000 0.906 199 L HN -0.115 nan 8.230 nan 0.000 0.436 200 P HA -0.190 nan 4.420 nan 0.000 0.215 200 P C 1.477 178.769 177.300 -0.013 0.000 1.157 200 P CA 1.384 64.465 63.100 -0.032 0.000 0.868 200 P CB -0.093 31.598 31.700 -0.014 0.000 0.788 201 Q N -0.932 118.855 119.800 -0.021 0.000 2.119 201 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 201 Q C 2.194 178.161 176.000 -0.056 0.000 0.972 201 Q CA 1.687 57.472 55.803 -0.030 0.000 0.847 201 Q CB -0.846 27.871 28.738 -0.035 0.000 0.903 201 Q HN 0.176 nan 8.270 nan 0.000 0.433 202 A N 0.710 123.480 122.820 -0.083 0.000 1.930 202 A HA -0.132 4.188 4.320 0.000 0.000 0.217 202 A C 2.096 179.606 177.584 -0.123 0.000 1.175 202 A CA 0.919 52.832 52.037 -0.206 0.000 0.627 202 A CB -0.523 18.312 19.000 -0.276 0.000 0.815 202 A HN 0.293 nan 8.150 nan 0.000 0.443 203 I N -0.658 119.949 120.570 0.062 0.000 2.202 203 I HA -0.248 3.922 4.170 0.000 0.000 0.242 203 I C 2.431 178.635 176.117 0.146 0.000 1.091 203 I CA 1.447 62.866 61.300 0.199 0.000 1.368 203 I CB -0.341 37.692 38.000 0.055 0.000 1.058 203 I HN 0.279 nan 8.210 nan 0.000 0.410 204 K N 0.881 121.326 120.400 0.075 0.000 2.074 204 K HA -0.157 4.163 4.320 0.000 0.000 0.209 204 K C 0.957 177.580 176.600 0.038 0.000 1.048 204 K CA 1.233 57.554 56.287 0.057 0.000 0.926 204 K CB -0.112 32.405 32.500 0.029 0.000 0.713 204 K HN 0.311 nan 8.250 nan 0.000 0.444 205 K N 0.000 120.398 120.400 -0.003 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 205 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543