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 1ces_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTXXXXX SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS XXXXXXXSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 D N 0.968 121.367 120.400 -0.001 0.000 2.361 2 D HA 0.436 5.099 4.640 0.038 0.000 0.239 2 D C 0.037 176.351 176.300 0.023 0.000 1.200 2 D CA 0.788 54.784 54.000 -0.007 0.000 0.915 2 D CB 0.672 41.437 40.800 -0.058 0.000 1.170 2 D HN 0.382 nan 8.370 nan 0.000 0.444 3 T N 1.772 116.348 114.554 0.037 0.000 2.756 3 T HA 0.410 4.783 4.350 0.038 0.000 0.290 3 T C -0.034 174.704 174.700 0.063 0.000 0.985 3 T CA -0.553 61.589 62.100 0.069 0.000 0.955 3 T CB 0.434 69.353 68.868 0.086 0.000 0.930 3 T HN 0.098 nan 8.240 nan 0.000 0.451 4 I N 3.817 124.437 120.570 0.084 0.000 2.509 4 I HA 0.534 4.727 4.170 0.038 0.000 0.293 4 I C -0.440 175.764 176.117 0.145 0.000 1.020 4 I CA -0.948 60.389 61.300 0.063 0.000 1.088 4 I CB 2.001 39.926 38.000 -0.126 0.000 1.267 4 I HN 0.290 nan 8.210 nan 0.000 0.430 5 V N 4.742 124.729 119.914 0.122 0.000 2.577 5 V HA 0.877 5.020 4.120 0.038 0.000 0.303 5 V C -0.218 175.955 176.094 0.132 0.000 1.042 5 V CA -0.432 61.954 62.300 0.144 0.000 0.872 5 V CB 1.834 33.729 31.823 0.120 0.000 0.998 5 V HN 0.937 nan 8.190 nan 0.000 0.423 6 A N 4.101 127.027 122.820 0.178 0.000 2.594 6 A HA 0.867 5.210 4.320 0.038 0.000 0.295 6 A C -1.519 176.193 177.584 0.213 0.000 1.071 6 A CA -0.544 51.599 52.037 0.177 0.000 0.685 6 A CB 2.140 21.230 19.000 0.150 0.000 1.285 6 A HN 0.613 nan 8.150 nan 0.000 0.405 7 V N 2.382 122.448 119.914 0.253 0.000 2.347 7 V HA 0.500 4.643 4.120 0.038 0.000 0.280 7 V C -0.310 175.874 176.094 0.150 0.000 1.021 7 V CA -0.199 62.225 62.300 0.208 0.000 0.847 7 V CB 0.929 32.894 31.823 0.236 0.000 0.990 7 V HN 1.018 nan 8.190 nan 0.000 0.444 8 E N 5.669 125.923 120.200 0.090 0.000 2.212 8 E HA 0.730 5.103 4.350 0.038 0.000 0.268 8 E C -1.208 175.333 176.600 -0.098 0.000 0.902 8 E CA -0.793 55.621 56.400 0.022 0.000 0.779 8 E CB 1.991 31.732 29.700 0.068 0.000 1.172 8 E HN 0.486 nan 8.360 nan 0.000 0.409 9 L N 2.856 123.954 121.223 -0.208 0.000 2.337 9 L HA 0.471 4.834 4.340 0.038 0.000 0.269 9 L C -1.051 175.740 176.870 -0.130 0.000 1.018 9 L CA -0.722 53.873 54.840 -0.410 0.000 0.876 9 L CB 0.448 42.011 42.059 -0.825 0.000 1.236 9 L HN 0.725 nan 8.230 nan 0.000 0.436 10 D N 0.018 120.349 120.400 -0.116 0.000 2.671 10 D HA 0.416 5.079 4.640 0.038 0.000 0.232 10 D C 0.474 176.827 176.300 0.089 0.000 1.114 10 D CA -0.557 53.464 54.000 0.035 0.000 0.858 10 D CB 2.139 42.989 40.800 0.083 0.000 1.544 10 D HN 0.303 nan 8.370 nan 0.000 0.471 11 T N -1.451 113.213 114.554 0.183 0.000 3.084 11 T HA 0.172 4.545 4.350 0.038 0.000 0.270 11 T C -0.063 174.670 174.700 0.055 0.000 1.008 11 T CA -0.360 61.803 62.100 0.106 0.000 0.900 11 T CB -0.735 68.131 68.868 -0.004 0.000 1.084 11 T HN 0.326 nan 8.240 nan 0.000 0.538 12 Y N 4.170 124.520 120.300 0.083 0.000 2.677 12 Y HA 0.264 4.837 4.550 0.038 0.000 0.335 12 Y C -1.896 174.061 175.900 0.096 0.000 1.162 12 Y CA -2.289 55.863 58.100 0.088 0.000 1.483 12 Y CB 0.265 38.778 38.460 0.088 0.000 1.209 12 Y HN 0.159 nan 8.280 nan 0.000 0.528 13 P HA -0.030 nan 4.420 nan 0.000 0.263 13 P C -0.549 176.816 177.300 0.107 0.000 1.601 13 P CA -0.069 63.095 63.100 0.106 0.000 1.161 13 P CB -0.157 31.585 31.700 0.070 0.000 1.730 14 N N 3.272 122.033 118.700 0.102 0.000 2.399 14 N HA 0.292 5.055 4.740 0.038 0.000 0.284 14 N C 0.185 175.712 175.510 0.027 0.000 1.283 14 N CA 0.799 53.889 53.050 0.065 0.000 0.972 14 N CB -0.276 38.231 38.487 0.034 0.000 1.328 14 N HN 0.521 nan 8.380 nan 0.000 0.486 22 Y N 0.080 120.448 120.300 0.112 0.000 2.281 22 Y HA 0.763 5.335 4.550 0.038 0.000 0.337 22 Y C -3.010 173.035 175.900 0.241 0.000 1.304 22 Y CA -3.014 55.163 58.100 0.128 0.000 1.465 22 Y CB -1.130 37.392 38.460 0.104 0.000 1.350 22 Y HN -0.017 nan 8.280 nan 0.000 0.575 23 P HA 0.140 nan 4.420 nan 0.000 0.271 23 P C -0.850 176.873 177.300 0.705 0.000 1.216 23 P CA 0.441 63.790 63.100 0.415 0.000 0.776 23 P CB 0.370 32.162 31.700 0.153 0.000 0.881 24 H N 1.365 120.783 119.070 0.580 0.000 3.008 24 H HA 0.531 5.110 4.556 0.039 0.000 0.354 24 H C -1.385 174.169 175.328 0.378 0.000 1.252 24 H CA -1.076 55.305 56.048 0.554 0.000 1.117 24 H CB 1.011 31.037 29.762 0.440 0.000 1.857 24 H HN 0.300 nan 8.280 nan 0.000 0.547 25 I N 0.842 121.599 120.570 0.311 0.000 2.437 25 I HA 0.651 4.844 4.170 0.038 0.000 0.298 25 I C -0.441 175.809 176.117 0.221 0.000 0.984 25 I CA -0.306 61.025 61.300 0.052 0.000 1.214 25 I CB 1.386 39.353 38.000 -0.055 0.000 1.365 25 I HN 0.861 nan 8.210 nan 0.000 0.469 26 G N 6.995 115.895 108.800 0.166 0.000 2.690 26 G HA2 0.561 4.544 3.960 0.038 0.000 0.293 26 G HA3 0.561 4.544 3.960 0.038 0.000 0.293 26 G C -1.590 173.379 174.900 0.115 0.000 1.399 26 G CA -0.619 44.594 45.100 0.187 0.000 0.890 26 G HN 0.556 nan 8.290 nan 0.000 0.485 27 I N 1.568 122.178 120.570 0.067 0.000 2.330 27 I HA 0.255 4.448 4.170 0.038 0.000 0.289 27 I C -0.980 175.137 176.117 -0.000 0.000 1.001 27 I CA -0.676 60.658 61.300 0.057 0.000 1.193 27 I CB 1.689 39.721 38.000 0.053 0.000 1.345 27 I HN 0.204 nan 8.210 nan 0.000 0.461 28 D N 7.928 128.378 120.400 0.083 0.000 2.303 28 D HA 0.385 5.048 4.640 0.038 0.000 0.236 28 D C -0.286 176.092 176.300 0.129 0.000 1.068 28 D CA -0.173 53.881 54.000 0.089 0.000 0.830 28 D CB 2.209 43.150 40.800 0.236 0.000 1.109 28 D HN 0.171 nan 8.370 nan 0.000 0.496 29 I N 2.972 123.580 120.570 0.064 0.000 2.460 29 I HA 0.130 4.323 4.170 0.038 0.000 0.277 29 I C 0.906 177.085 176.117 0.104 0.000 1.057 29 I CA -0.363 61.007 61.300 0.115 0.000 1.179 29 I CB 0.341 38.422 38.000 0.134 0.000 1.329 29 I HN 0.422 nan 8.210 nan 0.000 0.478 30 K N 1.273 121.783 120.400 0.182 0.000 3.547 30 K HA -0.179 4.164 4.320 0.038 0.000 0.309 30 K C 0.367 177.014 176.600 0.079 0.000 1.324 30 K CA 0.984 57.383 56.287 0.188 0.000 0.988 30 K CB -0.969 31.598 32.500 0.112 0.000 1.261 30 K HN 0.591 nan 8.250 nan 0.000 0.444 31 S N -0.462 115.149 115.700 -0.148 0.000 2.541 31 S HA 0.379 4.872 4.470 0.038 0.000 0.271 31 S C 0.257 174.290 174.600 -0.944 0.000 1.133 31 S CA -0.251 57.629 58.200 -0.532 0.000 0.876 31 S CB 2.466 65.511 63.200 -0.258 0.000 1.105 31 S HN 0.074 nan 8.310 nan 0.000 0.470 32 V N 3.383 122.518 119.914 -1.298 0.000 2.970 32 V HA 0.194 4.337 4.120 0.038 0.000 0.260 32 V C 1.597 177.479 176.094 -0.355 0.000 1.100 32 V CA 2.090 63.860 62.300 -0.884 0.000 1.122 32 V CB -0.926 30.547 31.823 -0.584 0.000 0.721 32 V HN 0.911 nan 8.190 nan 0.000 0.483 33 R N 0.893 121.211 120.500 -0.304 0.000 2.429 33 R HA 0.477 4.840 4.340 0.038 0.000 0.302 33 R C 0.511 176.713 176.300 -0.164 0.000 1.268 33 R CA 0.496 56.486 56.100 -0.183 0.000 1.090 33 R CB -1.194 29.014 30.300 -0.154 0.000 1.102 33 R HN 0.568 nan 8.270 nan 0.000 0.522 34 S N 2.281 117.906 115.700 -0.124 0.000 2.643 34 S HA -0.049 4.444 4.470 0.038 0.000 0.310 34 S C 0.856 175.361 174.600 -0.157 0.000 1.253 34 S CA -0.238 57.900 58.200 -0.104 0.000 1.047 34 S CB 0.644 63.822 63.200 -0.036 0.000 0.767 34 S HN 0.655 nan 8.310 nan 0.000 0.498 35 K N 1.200 121.454 120.400 -0.244 0.000 2.288 35 K HA 0.141 4.484 4.320 0.038 0.000 0.201 35 K C 0.431 176.791 176.600 -0.399 0.000 1.048 35 K CA 0.920 56.961 56.287 -0.410 0.000 0.956 35 K CB -0.054 31.958 32.500 -0.813 0.000 0.746 35 K HN 0.539 nan 8.250 nan 0.000 0.461 36 K N -0.359 119.887 120.400 -0.257 0.000 2.572 36 K HA 0.191 4.534 4.320 0.038 0.000 0.263 36 K C -1.608 174.990 176.600 -0.002 0.000 0.932 36 K CA -0.311 55.918 56.287 -0.097 0.000 0.838 36 K CB 1.361 33.831 32.500 -0.049 0.000 1.366 36 K HN 0.001 nan 8.250 nan 0.000 0.425 37 T N -0.076 114.511 114.554 0.054 0.000 2.883 37 T HA 0.931 5.304 4.350 0.038 0.000 0.301 37 T C -1.149 173.668 174.700 0.195 0.000 1.158 37 T CA -0.798 61.382 62.100 0.133 0.000 1.007 37 T CB 1.807 70.707 68.868 0.054 0.000 1.186 37 T HN 0.681 nan 8.240 nan 0.000 0.499 38 A N 1.318 124.306 122.820 0.281 0.000 2.486 38 A HA 0.749 5.092 4.320 0.038 0.000 0.300 38 A C -0.352 177.452 177.584 0.367 0.000 1.048 38 A CA -1.055 51.139 52.037 0.263 0.000 0.696 38 A CB 1.527 20.639 19.000 0.187 0.000 1.278 38 A HN 1.046 nan 8.150 nan 0.000 0.405 39 K N 0.991 121.498 120.400 0.178 0.000 2.484 39 K HA 0.116 4.459 4.320 0.038 0.000 0.280 39 K C -1.141 175.610 176.600 0.251 0.000 1.013 39 K CA 0.342 56.600 56.287 -0.048 0.000 1.029 39 K CB 0.344 32.585 32.500 -0.433 0.000 0.902 39 K HN 0.632 nan 8.250 nan 0.000 0.481 40 W N 5.121 126.499 121.300 0.131 0.000 2.739 40 W HA 0.323 5.002 4.660 0.032 0.000 0.331 40 W C -1.194 175.408 176.519 0.138 0.000 1.049 40 W CA -1.078 56.359 57.345 0.153 0.000 1.234 40 W CB 1.039 30.610 29.460 0.186 0.000 1.404 40 W HN 0.480 nan 8.180 nan 0.000 0.477 41 N N 7.114 125.693 118.700 -0.202 0.000 2.918 41 N HA 0.056 4.819 4.740 0.038 0.000 0.247 41 N C 0.095 175.170 175.510 -0.725 0.000 1.117 41 N CA -0.343 52.486 53.050 -0.368 0.000 1.005 41 N CB 0.658 39.065 38.487 -0.133 0.000 1.297 41 N HN 0.379 nan 8.380 nan 0.000 0.513 42 M N 1.685 120.565 119.600 -1.201 0.000 2.338 42 M HA -0.055 4.447 4.480 0.038 0.000 0.360 42 M C -0.229 175.728 176.300 -0.572 0.000 1.547 42 M CA 0.870 55.422 55.300 -1.248 0.000 1.001 42 M CB -0.247 31.707 32.600 -1.075 0.000 2.008 42 M HN 0.334 nan 8.290 nan 0.000 0.464 43 Q N 4.071 123.572 119.800 -0.498 0.000 2.394 43 Q HA 0.257 4.620 4.340 0.038 0.000 0.259 43 Q C -0.359 175.489 176.000 -0.254 0.000 1.021 43 Q CA -0.561 54.926 55.803 -0.527 0.000 0.805 43 Q CB 1.029 29.162 28.738 -1.010 0.000 1.226 43 Q HN 0.577 nan 8.270 nan 0.000 0.476 44 N N 0.972 119.570 118.700 -0.170 0.000 2.454 44 N HA -0.008 4.755 4.740 0.038 0.000 0.260 44 N C 0.916 176.390 175.510 -0.059 0.000 1.218 44 N CA 1.732 54.735 53.050 -0.078 0.000 0.904 44 N CB 0.846 39.285 38.487 -0.080 0.000 1.065 44 N HN 0.912 nan 8.380 nan 0.000 0.462 45 G N 2.338 111.137 108.800 -0.002 0.000 2.189 45 G HA2 -0.256 3.727 3.960 0.038 0.000 0.267 45 G HA3 -0.256 3.727 3.960 0.038 0.000 0.267 45 G C -0.047 174.859 174.900 0.010 0.000 0.975 45 G CA 0.426 45.529 45.100 0.005 0.000 0.644 45 G HN 0.599 nan 8.290 nan 0.000 0.537 46 K N 0.281 120.684 120.400 0.004 0.000 2.123 46 K HA 0.585 4.927 4.320 0.038 0.000 0.259 46 K C 0.227 176.920 176.600 0.155 0.000 0.960 46 K CA -0.817 55.491 56.287 0.035 0.000 0.872 46 K CB 2.622 35.070 32.500 -0.087 0.000 1.079 46 K HN 0.027 nan 8.250 nan 0.000 0.440 47 V N 2.075 122.049 119.914 0.100 0.000 2.508 47 V HA 0.182 4.324 4.120 0.038 0.000 0.281 47 V C 0.887 176.908 176.094 -0.121 0.000 1.041 47 V CA -0.087 62.202 62.300 -0.017 0.000 1.016 47 V CB 0.872 32.687 31.823 -0.014 0.000 0.984 47 V HN 0.911 nan 8.190 nan 0.000 0.478 48 G N 3.337 111.697 108.800 -0.733 0.000 2.552 48 G HA2 0.671 4.653 3.960 0.038 0.000 0.324 48 G HA3 0.671 4.653 3.960 0.038 0.000 0.324 48 G C -0.676 173.751 174.900 -0.788 0.000 1.217 48 G CA -0.455 43.879 45.100 -1.277 0.000 0.989 48 G HN 0.592 nan 8.290 nan 0.000 0.490 49 T N 0.108 114.420 114.554 -0.404 0.000 3.031 49 T HA 0.597 4.970 4.350 0.038 0.000 0.305 49 T C -0.234 174.372 174.700 -0.157 0.000 0.985 49 T CA -0.132 61.872 62.100 -0.160 0.000 1.008 49 T CB 1.373 70.112 68.868 -0.216 0.000 1.005 49 T HN 0.900 nan 8.240 nan 0.000 0.444 50 A N 3.371 126.080 122.820 -0.185 0.000 2.292 50 A HA 0.698 5.040 4.320 0.038 0.000 0.319 50 A C -0.530 176.716 177.584 -0.563 0.000 1.206 50 A CA -0.654 51.132 52.037 -0.417 0.000 0.835 50 A CB 0.473 19.024 19.000 -0.748 0.000 1.164 50 A HN 0.874 nan 8.150 nan 0.000 0.505 51 H N 2.452 121.390 119.070 -0.219 0.000 2.539 51 H HA 0.466 5.044 4.556 0.037 0.000 0.332 51 H C -1.134 174.101 175.328 -0.155 0.000 1.031 51 H CA -0.143 55.803 56.048 -0.171 0.000 1.206 51 H CB 1.405 31.109 29.762 -0.097 0.000 1.446 51 H HN 0.529 nan 8.280 nan 0.000 0.496 52 I N 5.271 125.807 120.570 -0.056 0.000 2.474 52 I HA 0.364 4.557 4.170 0.038 0.000 0.294 52 I C 0.204 176.333 176.117 0.020 0.000 1.005 52 I CA -0.645 60.655 61.300 -0.000 0.000 1.113 52 I CB 1.822 39.814 38.000 -0.013 0.000 1.289 52 I HN 0.442 nan 8.210 nan 0.000 0.436 53 I N 3.059 123.617 120.570 -0.021 0.000 2.827 53 I HA 0.646 4.839 4.170 0.038 0.000 0.298 53 I C -1.972 174.001 176.117 -0.240 0.000 1.235 53 I CA -0.901 60.298 61.300 -0.169 0.000 1.021 53 I CB 2.515 40.434 38.000 -0.135 0.000 1.259 53 I HN 0.649 nan 8.210 nan 0.000 0.427 54 Y N 4.048 123.950 120.300 -0.663 0.000 2.592 54 Y HA 0.609 5.182 4.550 0.037 0.000 0.334 54 Y C -1.906 173.736 175.900 -0.431 0.000 1.136 54 Y CA -0.582 57.174 58.100 -0.574 0.000 1.042 54 Y CB 2.067 40.011 38.460 -0.861 0.000 1.325 54 Y HN 0.965 nan 8.280 nan 0.000 0.457 55 N N -0.014 118.112 118.700 -0.957 0.000 2.405 55 N HA 0.280 5.043 4.740 0.038 0.000 0.274 55 N C -0.642 174.382 175.510 -0.809 0.000 1.170 55 N CA -0.190 52.490 53.050 -0.617 0.000 0.848 55 N CB 1.679 39.956 38.487 -0.350 0.000 1.629 55 N HN 0.475 nan 8.380 nan 0.000 0.481 56 S N 0.097 115.568 115.700 -0.382 0.000 2.447 56 S HA -0.086 4.407 4.470 0.038 0.000 0.233 56 S C 1.383 175.861 174.600 -0.203 0.000 1.006 56 S CA 0.907 58.970 58.200 -0.229 0.000 0.957 56 S CB -0.486 62.694 63.200 -0.032 0.000 0.773 56 S HN 0.364 nan 8.310 nan 0.000 0.507 57 V N 2.927 122.723 119.914 -0.197 0.000 2.229 57 V HA -0.155 3.988 4.120 0.038 0.000 0.243 57 V C 2.457 178.450 176.094 -0.170 0.000 1.042 57 V CA 2.222 64.432 62.300 -0.149 0.000 1.000 57 V CB -0.835 30.913 31.823 -0.126 0.000 0.637 57 V HN 0.398 nan 8.190 nan 0.000 0.446 58 D N -0.411 119.861 120.400 -0.214 0.000 2.144 58 D HA -0.102 4.561 4.640 0.038 0.000 0.199 58 D C 1.192 177.365 176.300 -0.212 0.000 0.984 58 D CA 0.715 54.596 54.000 -0.197 0.000 0.834 58 D CB -0.284 40.391 40.800 -0.208 0.000 0.955 58 D HN 0.431 nan 8.370 nan 0.000 0.465 59 K N -0.504 119.694 120.400 -0.336 0.000 3.244 59 K HA -0.244 4.099 4.320 0.038 0.000 0.270 59 K C -0.213 176.315 176.600 -0.121 0.000 1.016 59 K CA 0.280 56.416 56.287 -0.251 0.000 0.754 59 K CB -0.981 31.463 32.500 -0.093 0.000 1.326 59 K HN 0.128 nan 8.250 nan 0.000 0.465 60 R N 1.206 121.587 120.500 -0.199 0.000 2.502 60 R HA 0.374 4.737 4.340 0.038 0.000 0.298 60 R C -1.550 174.810 176.300 0.100 0.000 1.018 60 R CA -0.899 55.183 56.100 -0.030 0.000 0.899 60 R CB 0.970 31.221 30.300 -0.082 0.000 1.181 60 R HN 0.116 nan 8.270 nan 0.000 0.444 61 L N 3.526 124.922 121.223 0.289 0.000 2.260 61 L HA 0.536 4.898 4.340 0.038 0.000 0.289 61 L C -1.148 175.846 176.870 0.207 0.000 1.057 61 L CA 0.554 55.597 54.840 0.338 0.000 0.811 61 L CB 1.407 43.692 42.059 0.377 0.000 1.184 61 L HN 0.715 nan 8.230 nan 0.000 0.429 62 S N 3.727 119.505 115.700 0.130 0.000 2.532 62 S HA 0.951 5.444 4.470 0.038 0.000 0.301 62 S C -0.672 173.977 174.600 0.082 0.000 1.083 62 S CA -0.425 57.830 58.200 0.091 0.000 1.025 62 S CB 1.799 65.020 63.200 0.035 0.000 1.056 62 S HN 0.916 nan 8.310 nan 0.000 0.494 63 A N 1.800 124.665 122.820 0.076 0.000 2.449 63 A HA 0.826 5.169 4.320 0.038 0.000 0.302 63 A C -1.302 176.307 177.584 0.042 0.000 1.048 63 A CA -0.716 51.352 52.037 0.052 0.000 0.708 63 A CB 1.212 20.243 19.000 0.051 0.000 1.274 63 A HN 0.678 nan 8.150 nan 0.000 0.410 64 V N 1.220 121.159 119.914 0.043 0.000 2.577 64 V HA 0.613 4.755 4.120 0.038 0.000 0.303 64 V C -0.678 175.449 176.094 0.054 0.000 1.042 64 V CA -0.680 61.660 62.300 0.068 0.000 0.872 64 V CB 1.448 33.330 31.823 0.099 0.000 0.998 64 V HN 0.667 nan 8.190 nan 0.000 0.423 65 V N 3.955 123.891 119.914 0.037 0.000 2.407 65 V HA 0.726 4.869 4.120 0.038 0.000 0.291 65 V C 0.169 176.319 176.094 0.093 0.000 1.018 65 V CA -0.118 62.187 62.300 0.009 0.000 0.842 65 V CB 1.681 33.429 31.823 -0.125 0.000 0.996 65 V HN 1.098 nan 8.190 nan 0.000 0.426 66 S N 4.301 120.027 115.700 0.044 0.000 2.671 66 S HA 0.886 5.379 4.470 0.038 0.000 0.299 66 S C -1.375 173.217 174.600 -0.015 0.000 1.116 66 S CA -0.743 57.517 58.200 0.101 0.000 0.912 66 S CB 2.172 65.445 63.200 0.122 0.000 1.130 66 S HN 0.385 nan 8.310 nan 0.000 0.501 67 Y N -0.217 120.149 120.300 0.109 0.000 2.576 67 Y HA 0.608 5.176 4.550 0.030 0.000 0.346 67 Y C -2.620 173.305 175.900 0.042 0.000 1.018 67 Y CA -2.093 56.042 58.100 0.057 0.000 1.050 67 Y CB 1.711 40.210 38.460 0.066 0.000 1.280 67 Y HN 0.505 nan 8.280 nan 0.000 0.474 68 P HA 0.159 nan 4.420 nan 0.000 0.269 68 P C 0.374 177.734 177.300 0.100 0.000 1.215 68 P CA 1.544 64.716 63.100 0.120 0.000 0.780 68 P CB 0.252 32.006 31.700 0.089 0.000 0.898 69 N N -1.398 117.346 118.700 0.072 0.000 2.732 69 N HA -0.215 4.548 4.740 0.038 0.000 0.250 69 N C 0.486 176.032 175.510 0.060 0.000 1.097 69 N CA 1.152 54.234 53.050 0.052 0.000 0.812 69 N CB -2.137 36.370 38.487 0.033 0.000 1.148 69 N HN 0.792 nan 8.380 nan 0.000 0.572 70 A N -1.226 121.651 122.820 0.094 0.000 2.271 70 A HA 0.698 5.040 4.320 0.038 0.000 0.288 70 A C 0.601 178.253 177.584 0.113 0.000 1.094 70 A CA 0.954 53.063 52.037 0.120 0.000 0.828 70 A CB 0.104 19.218 19.000 0.190 0.000 1.091 70 A HN 1.640 nan 8.150 nan 0.000 0.493 71 D N -0.289 120.184 120.400 0.123 0.000 2.340 71 D HA 0.610 5.273 4.640 0.038 0.000 0.251 71 D C -0.035 176.366 176.300 0.167 0.000 1.080 71 D CA 0.081 54.148 54.000 0.113 0.000 0.971 71 D CB 1.087 41.942 40.800 0.092 0.000 1.137 71 D HN 0.636 nan 8.370 nan 0.000 0.475 72 S N -1.527 114.262 115.700 0.149 0.000 2.621 72 S HA 0.827 5.320 4.470 0.038 0.000 0.302 72 S C -0.458 174.243 174.600 0.168 0.000 1.093 72 S CA -0.287 58.012 58.200 0.164 0.000 1.017 72 S CB 1.698 64.968 63.200 0.117 0.000 1.077 72 S HN 1.133 nan 8.310 nan 0.000 0.517 73 A N 1.462 124.394 122.820 0.186 0.000 2.355 73 A HA 0.836 5.179 4.320 0.038 0.000 0.317 73 A C -0.250 177.404 177.584 0.117 0.000 1.094 73 A CA -0.713 51.431 52.037 0.178 0.000 0.764 73 A CB 1.389 20.555 19.000 0.276 0.000 1.230 73 A HN 0.759 nan 8.150 nan 0.000 0.448 74 T N -0.614 114.001 114.554 0.102 0.000 2.912 74 T HA 0.655 5.028 4.350 0.038 0.000 0.299 74 T C -1.572 173.181 174.700 0.089 0.000 1.052 74 T CA -0.555 61.593 62.100 0.081 0.000 0.996 74 T CB 1.399 70.305 68.868 0.064 0.000 1.070 74 T HN 1.764 nan 8.240 nan 0.000 0.465 75 V N 2.661 122.629 119.914 0.089 0.000 2.808 75 V HA 0.825 4.968 4.120 0.038 0.000 0.308 75 V C -1.066 175.099 176.094 0.118 0.000 1.099 75 V CA -0.270 62.095 62.300 0.109 0.000 0.920 75 V CB 2.449 34.343 31.823 0.117 0.000 1.014 75 V HN 1.213 nan 8.190 nan 0.000 0.425 76 S N 4.845 120.628 115.700 0.138 0.000 2.570 76 S HA 0.812 5.305 4.470 0.038 0.000 0.286 76 S C -1.919 172.833 174.600 0.254 0.000 1.099 76 S CA -0.469 57.824 58.200 0.156 0.000 0.913 76 S CB 1.926 65.184 63.200 0.096 0.000 1.085 76 S HN 0.832 nan 8.310 nan 0.000 0.480 77 Y N 1.347 121.697 120.300 0.084 0.000 2.399 77 Y HA 0.298 4.870 4.550 0.037 0.000 0.327 77 Y C -1.618 174.339 175.900 0.096 0.000 1.111 77 Y CA -1.044 57.108 58.100 0.085 0.000 1.047 77 Y CB 1.063 39.580 38.460 0.096 0.000 1.259 77 Y HN 0.565 nan 8.280 nan 0.000 0.434 78 D N 5.019 125.127 120.400 -0.487 0.000 2.371 78 D HA 0.375 5.038 4.640 0.038 0.000 0.256 78 D C -0.905 175.107 176.300 -0.480 0.000 1.193 78 D CA 0.753 54.534 54.000 -0.365 0.000 0.881 78 D CB 1.631 42.259 40.800 -0.286 0.000 1.143 78 D HN 0.357 nan 8.370 nan 0.000 0.473 79 V N 2.548 122.392 119.914 -0.117 0.000 2.882 79 V HA 0.093 4.236 4.120 0.038 0.000 0.295 79 V C -1.741 174.450 176.094 0.161 0.000 1.273 79 V CA -0.900 61.401 62.300 0.002 0.000 0.949 79 V CB 2.503 34.396 31.823 0.117 0.000 1.071 79 V HN 0.338 nan 8.190 nan 0.000 0.432 80 D N 5.396 125.852 120.400 0.093 0.000 2.411 80 D HA 0.323 4.985 4.640 0.038 0.000 0.225 80 D C 1.255 177.599 176.300 0.072 0.000 1.156 80 D CA -0.109 53.960 54.000 0.116 0.000 0.874 80 D CB 1.022 41.825 40.800 0.006 0.000 1.034 80 D HN 0.560 nan 8.370 nan 0.000 0.502 81 L N 2.422 123.702 121.223 0.096 0.000 2.261 81 L HA -0.160 4.203 4.340 0.038 0.000 0.216 81 L C 1.261 178.097 176.870 -0.057 0.000 1.114 81 L CA 0.727 55.561 54.840 -0.010 0.000 0.777 81 L CB -0.207 41.759 42.059 -0.154 0.000 0.910 81 L HN 0.345 nan 8.230 nan 0.000 0.440 82 D N 0.172 120.420 120.400 -0.253 0.000 2.221 82 D HA -0.152 4.511 4.640 0.038 0.000 0.204 82 D C 1.608 177.628 176.300 -0.465 0.000 0.982 82 D CA 0.978 54.501 54.000 -0.796 0.000 0.857 82 D CB -0.149 40.186 40.800 -0.774 0.000 0.934 82 D HN 0.330 nan 8.370 nan 0.000 0.475 83 N N -0.760 117.832 118.700 -0.180 0.000 2.280 83 N HA 0.041 4.804 4.740 0.038 0.000 0.192 83 N C 1.174 176.703 175.510 0.031 0.000 1.109 83 N CA 0.091 53.101 53.050 -0.067 0.000 0.855 83 N CB 1.166 39.626 38.487 -0.046 0.000 0.974 83 N HN 0.113 nan 8.380 nan 0.000 0.482 84 V N 0.007 119.961 119.914 0.066 0.000 2.911 84 V HA 0.262 4.404 4.120 0.038 0.000 0.237 84 V C 0.813 177.002 176.094 0.159 0.000 1.156 84 V CA 0.424 62.789 62.300 0.109 0.000 1.180 84 V CB 0.502 32.389 31.823 0.106 0.000 0.932 84 V HN 0.010 nan 8.190 nan 0.000 0.483 85 L N 1.804 123.158 121.223 0.219 0.000 2.375 85 L HA 0.448 4.811 4.340 0.038 0.000 0.268 85 L C -2.189 174.924 176.870 0.404 0.000 1.058 85 L CA -1.768 53.231 54.840 0.265 0.000 0.803 85 L CB 1.169 43.373 42.059 0.243 0.000 1.212 85 L HN 0.097 nan 8.230 nan 0.000 0.451 86 P HA 0.034 nan 4.420 nan 0.000 0.275 86 P C 0.024 177.306 177.300 -0.030 0.000 1.266 86 P CA -0.346 62.869 63.100 0.192 0.000 0.793 86 P CB 0.861 32.627 31.700 0.109 0.000 1.074 87 E N -0.089 119.852 120.200 -0.432 0.000 2.106 87 E HA -0.129 4.244 4.350 0.038 0.000 0.192 87 E C -0.324 175.879 176.600 -0.662 0.000 0.984 87 E CA 0.944 56.644 56.400 -1.168 0.000 0.806 87 E CB 0.010 29.056 29.700 -1.089 0.000 0.750 87 E HN 0.390 nan 8.360 nan 0.000 0.458 88 W N 0.613 121.736 121.300 -0.295 0.000 2.529 88 W HA 0.401 5.084 4.660 0.037 0.000 0.321 88 W C -0.420 176.039 176.519 -0.099 0.000 1.047 88 W CA -0.825 56.410 57.345 -0.183 0.000 1.216 88 W CB 1.542 30.873 29.460 -0.215 0.000 1.357 88 W HN -0.155 nan 8.180 nan 0.000 0.489 89 V N 0.493 120.507 119.914 0.166 0.000 3.103 89 V HA 0.716 4.858 4.120 0.038 0.000 0.311 89 V C -1.069 175.069 176.094 0.074 0.000 1.322 89 V CA -1.822 60.530 62.300 0.088 0.000 1.063 89 V CB 2.160 34.003 31.823 0.035 0.000 1.090 89 V HN 0.527 nan 8.190 nan 0.000 0.462 90 R N -0.159 120.346 120.500 0.010 0.000 2.686 90 R HA 0.831 5.194 4.340 0.038 0.000 0.283 90 R C -1.189 175.024 176.300 -0.145 0.000 0.978 90 R CA -0.469 55.620 56.100 -0.018 0.000 0.897 90 R CB 2.279 32.574 30.300 -0.008 0.000 1.192 90 R HN 1.087 nan 8.270 nan 0.000 0.457 91 V N -0.196 119.607 119.914 -0.184 0.000 2.667 91 V HA 1.036 5.179 4.120 0.038 0.000 0.308 91 V C -0.050 175.880 176.094 -0.273 0.000 1.048 91 V CA -0.366 61.699 62.300 -0.393 0.000 0.928 91 V CB 1.612 33.173 31.823 -0.437 0.000 1.004 91 V HN 0.877 nan 8.190 nan 0.000 0.444 92 G N 2.112 110.421 108.800 -0.818 0.000 2.600 92 G HA2 0.621 4.604 3.960 0.038 0.000 0.293 92 G HA3 0.621 4.604 3.960 0.038 0.000 0.293 92 G C -1.901 172.535 174.900 -0.773 0.000 1.408 92 G CA -1.045 43.678 45.100 -0.628 0.000 0.782 92 G HN 0.857 nan 8.290 nan 0.000 0.482 93 L N 0.504 121.448 121.223 -0.464 0.000 2.334 93 L HA 0.788 5.151 4.340 0.038 0.000 0.276 93 L C 0.202 177.075 176.870 0.004 0.000 1.014 93 L CA -0.818 53.834 54.840 -0.312 0.000 0.815 93 L CB 2.083 43.741 42.059 -0.668 0.000 1.268 93 L HN 0.566 nan 8.230 nan 0.000 0.428 94 S N 1.275 116.984 115.700 0.015 0.000 2.632 94 S HA 0.955 5.448 4.470 0.038 0.000 0.289 94 S C -1.451 173.079 174.600 -0.116 0.000 1.115 94 S CA -0.284 57.888 58.200 -0.047 0.000 0.889 94 S CB 2.076 65.204 63.200 -0.120 0.000 1.116 94 S HN 0.780 nan 8.310 nan 0.000 0.486 95 A N 1.611 124.366 122.820 -0.109 0.000 2.577 95 A HA 0.707 5.050 4.320 0.038 0.000 0.297 95 A C -0.924 176.634 177.584 -0.043 0.000 1.060 95 A CA -0.381 51.608 52.037 -0.080 0.000 0.697 95 A CB 1.146 20.089 19.000 -0.095 0.000 1.281 95 A HN 1.482 nan 8.150 nan 0.000 0.402 96 S N 0.485 116.194 115.700 0.015 0.000 2.547 96 S HA 0.859 5.352 4.470 0.038 0.000 0.281 96 S C -0.315 174.388 174.600 0.172 0.000 1.118 96 S CA 0.079 58.314 58.200 0.059 0.000 0.947 96 S CB 1.530 64.743 63.200 0.022 0.000 1.053 96 S HN 1.878 nan 8.310 nan 0.000 0.482 97 T N 0.528 115.174 114.554 0.153 0.000 2.895 97 T HA 0.804 5.177 4.350 0.038 0.000 0.283 97 T C 0.793 175.632 174.700 0.231 0.000 1.014 97 T CA -0.377 61.823 62.100 0.166 0.000 1.037 97 T CB 1.174 70.102 68.868 0.101 0.000 1.006 97 T HN 0.960 nan 8.240 nan 0.000 0.468 98 G N 1.089 110.026 108.800 0.228 0.000 2.582 98 G HA2 0.491 4.474 3.960 0.038 0.000 0.232 98 G HA3 0.491 4.474 3.960 0.038 0.000 0.232 98 G C 0.110 175.139 174.900 0.216 0.000 1.458 98 G CA -1.146 44.123 45.100 0.282 0.000 1.062 98 G HN 1.051 nan 8.290 nan 0.000 0.566 99 L N -1.208 120.070 121.223 0.091 0.000 2.466 99 L HA 0.624 4.987 4.340 0.038 0.000 0.248 99 L C -1.271 175.359 176.870 -0.400 0.000 1.240 99 L CA -0.718 54.040 54.840 -0.137 0.000 1.180 99 L CB -0.880 41.053 42.059 -0.209 0.000 1.413 99 L HN 0.250 nan 8.230 nan 0.000 0.406 100 Y N -0.414 119.868 120.300 -0.030 0.000 2.625 100 Y HA 0.449 5.022 4.550 0.039 0.000 0.338 100 Y C -0.226 175.653 175.900 -0.035 0.000 1.123 100 Y CA -1.185 56.886 58.100 -0.048 0.000 1.046 100 Y CB 1.653 40.069 38.460 -0.074 0.000 1.299 100 Y HN 0.163 nan 8.280 nan 0.000 0.464 101 K N 2.948 123.426 120.400 0.131 0.000 2.276 101 K HA 0.343 4.685 4.320 0.038 0.000 0.285 101 K C -1.012 175.628 176.600 0.066 0.000 1.062 101 K CA 0.103 56.430 56.287 0.066 0.000 0.918 101 K CB 0.469 32.990 32.500 0.034 0.000 1.055 101 K HN 0.961 nan 8.250 nan 0.000 0.477 102 E N 1.068 121.298 120.200 0.050 0.000 2.389 102 E HA 0.168 4.541 4.350 0.038 0.000 0.281 102 E C -1.331 175.288 176.600 0.031 0.000 1.111 102 E CA -0.935 55.487 56.400 0.036 0.000 0.869 102 E CB 0.640 30.357 29.700 0.029 0.000 1.259 102 E HN 0.529 nan 8.360 nan 0.000 0.434 103 T N -1.075 113.498 114.554 0.031 0.000 2.910 103 T HA 0.646 5.018 4.350 0.038 0.000 0.287 103 T C -0.577 174.144 174.700 0.035 0.000 1.050 103 T CA -0.959 61.156 62.100 0.024 0.000 1.011 103 T CB 1.120 70.000 68.868 0.021 0.000 1.195 103 T HN 0.522 nan 8.240 nan 0.000 0.540 104 N N 0.304 119.012 118.700 0.012 0.000 2.726 104 N HA 0.327 5.089 4.740 0.038 0.000 0.253 104 N C -1.368 174.124 175.510 -0.030 0.000 1.530 104 N CA -0.526 52.528 53.050 0.007 0.000 0.772 104 N CB 1.326 39.792 38.487 -0.034 0.000 1.220 104 N HN 0.601 nan 8.380 nan 0.000 0.508 105 T N 1.516 116.075 114.554 0.008 0.000 2.780 105 T HA 0.294 4.667 4.350 0.038 0.000 0.294 105 T C 0.291 174.982 174.700 -0.016 0.000 0.949 105 T CA -0.117 61.969 62.100 -0.024 0.000 1.074 105 T CB 0.842 69.716 68.868 0.010 0.000 0.910 105 T HN 0.152 nan 8.240 nan 0.000 0.501 106 I N 4.875 125.379 120.570 -0.110 0.000 2.312 106 I HA 0.162 4.355 4.170 0.038 0.000 0.290 106 I C 0.511 176.655 176.117 0.045 0.000 1.008 106 I CA -0.562 60.692 61.300 -0.078 0.000 1.226 106 I CB 1.365 39.217 38.000 -0.247 0.000 1.371 106 I HN 0.514 nan 8.210 nan 0.000 0.468 107 L N 4.667 125.999 121.223 0.182 0.000 2.307 107 L HA 0.078 4.440 4.340 0.038 0.000 0.211 107 L C 0.983 178.118 176.870 0.441 0.000 1.099 107 L CA 0.840 55.839 54.840 0.264 0.000 0.816 107 L CB -0.556 41.610 42.059 0.179 0.000 0.952 107 L HN 0.773 nan 8.230 nan 0.000 0.455 108 S N -2.999 112.986 115.700 0.475 0.000 2.547 108 S HA 0.531 5.024 4.470 0.038 0.000 0.270 108 S C -1.971 173.040 174.600 0.684 0.000 1.150 108 S CA -0.777 57.742 58.200 0.531 0.000 0.850 108 S CB 1.851 65.248 63.200 0.329 0.000 1.118 108 S HN 0.085 nan 8.310 nan 0.000 0.461 109 W N 2.442 124.031 121.300 0.481 0.000 3.439 109 W HA 0.692 5.370 4.660 0.031 0.000 0.323 109 W C -1.436 175.329 176.519 0.411 0.000 1.174 109 W CA -0.198 57.453 57.345 0.511 0.000 1.224 109 W CB 1.641 31.511 29.460 0.683 0.000 1.348 109 W HN 1.350 nan 8.180 nan 0.000 0.498 110 S N 5.108 120.914 115.700 0.177 0.000 2.540 110 S HA 0.864 5.357 4.470 0.038 0.000 0.275 110 S C -1.746 172.573 174.600 -0.468 0.000 1.123 110 S CA -0.588 57.441 58.200 -0.284 0.000 0.907 110 S CB 2.356 65.494 63.200 -0.104 0.000 1.081 110 S HN 0.630 nan 8.310 nan 0.000 0.476 111 F N 0.960 120.181 119.950 -1.215 0.000 2.601 111 F HA 0.762 5.311 4.527 0.036 0.000 0.309 111 F C -1.169 174.257 175.800 -0.623 0.000 1.089 111 F CA -0.008 57.415 58.000 -0.961 0.000 0.940 111 F CB 2.316 40.458 39.000 -1.430 0.000 1.273 111 F HN 0.761 nan 8.300 nan 0.000 0.450 112 T N 3.050 116.970 114.554 -1.056 0.000 3.032 112 T HA 0.494 4.867 4.350 0.038 0.000 0.312 112 T C -1.550 172.689 174.700 -0.769 0.000 1.078 112 T CA -0.727 61.014 62.100 -0.599 0.000 1.028 112 T CB 1.583 70.296 68.868 -0.258 0.000 1.091 112 T HN 0.607 nan 8.240 nan 0.000 0.457 113 S N 2.329 117.804 115.700 -0.375 0.000 2.526 113 S HA 0.773 5.266 4.470 0.038 0.000 0.293 113 S C -1.451 173.130 174.600 -0.032 0.000 1.092 113 S CA -0.748 57.374 58.200 -0.130 0.000 0.980 113 S CB 0.865 64.135 63.200 0.116 0.000 1.048 113 S HN 0.596 nan 8.310 nan 0.000 0.483 114 K N 3.023 123.420 120.400 -0.004 0.000 2.513 114 K HA 0.535 4.878 4.320 0.038 0.000 0.251 114 K C -1.633 174.963 176.600 -0.007 0.000 0.939 114 K CA -0.493 55.785 56.287 -0.015 0.000 0.793 114 K CB 1.837 34.312 32.500 -0.042 0.000 1.241 114 K HN 0.522 nan 8.250 nan 0.000 0.431 115 L N 3.857 125.063 121.223 -0.028 0.000 2.372 115 L HA 0.432 4.795 4.340 0.038 0.000 0.273 115 L C -0.743 176.107 176.870 -0.034 0.000 0.989 115 L CA -0.754 54.056 54.840 -0.050 0.000 0.841 115 L CB 1.402 43.378 42.059 -0.138 0.000 1.225 115 L HN 0.375 nan 8.230 nan 0.000 0.414 116 K N 2.491 122.878 120.400 -0.022 0.000 2.293 116 K HA 0.490 4.833 4.320 0.038 0.000 0.267 116 K C -0.389 176.207 176.600 -0.007 0.000 1.010 116 K CA -0.464 55.816 56.287 -0.012 0.000 0.875 116 K CB 2.350 34.842 32.500 -0.013 0.000 1.106 116 K HN 0.386 nan 8.250 nan 0.000 0.450 117 S N 1.143 116.843 115.700 0.001 0.000 2.661 117 S HA 0.086 4.579 4.470 0.038 0.000 0.265 117 S C 1.851 176.454 174.600 0.006 0.000 1.225 117 S CA 0.105 58.308 58.200 0.006 0.000 0.986 117 S CB 0.724 63.932 63.200 0.013 0.000 1.008 117 S HN 0.806 nan 8.310 nan 0.000 0.565 118 N N 0.384 119.088 118.700 0.006 0.000 2.289 118 N HA -0.037 4.726 4.740 0.038 0.000 0.184 118 N C 0.705 176.213 175.510 -0.003 0.000 1.016 118 N CA 1.285 54.336 53.050 0.001 0.000 0.872 118 N CB -0.623 37.866 38.487 0.003 0.000 0.973 118 N HN 0.532 nan 8.380 nan 0.000 0.433 119 S N -0.369 115.332 115.700 0.003 0.000 2.568 119 S HA 0.263 4.756 4.470 0.038 0.000 0.282 119 S C 0.575 175.169 174.600 -0.009 0.000 1.338 119 S CA -0.272 57.926 58.200 -0.003 0.000 1.045 119 S CB 1.026 64.233 63.200 0.010 0.000 0.873 119 S HN 0.548 nan 8.310 nan 0.000 0.516 120 T N 1.708 116.232 114.554 -0.050 0.000 2.752 120 T HA 0.165 4.538 4.350 0.038 0.000 0.295 120 T C 0.212 174.873 174.700 -0.064 0.000 0.923 120 T CA 0.104 62.131 62.100 -0.121 0.000 1.112 120 T CB -0.964 67.752 68.868 -0.253 0.000 0.884 120 T HN 0.825 nan 8.240 nan 0.000 0.525 121 H N 0.513 119.579 119.070 -0.007 0.000 3.007 121 H HA -0.120 4.459 4.556 0.039 0.000 0.267 121 H C 0.189 175.516 175.328 -0.002 0.000 1.266 121 H CA 0.379 56.423 56.048 -0.006 0.000 1.116 121 H CB -1.546 28.214 29.762 -0.004 0.000 1.282 121 H HN 0.745 nan 8.280 nan 0.000 0.372 122 E N 1.421 121.684 120.200 0.105 0.000 2.546 122 E HA 0.454 4.827 4.350 0.038 0.000 0.227 122 E C -0.161 176.460 176.600 0.036 0.000 1.009 122 E CA -0.137 56.300 56.400 0.060 0.000 0.813 122 E CB 0.951 30.677 29.700 0.044 0.000 1.269 122 E HN 0.302 nan 8.360 nan 0.000 0.432 123 T N 1.818 116.389 114.554 0.028 0.000 2.823 123 T HA 0.582 4.955 4.350 0.038 0.000 0.279 123 T C -0.532 174.175 174.700 0.012 0.000 0.998 123 T CA -0.704 61.401 62.100 0.009 0.000 0.994 123 T CB 0.922 69.787 68.868 -0.004 0.000 0.960 123 T HN 0.356 nan 8.240 nan 0.000 0.448 124 N N 1.290 119.994 118.700 0.006 0.000 2.321 124 N HA 0.775 5.538 4.740 0.038 0.000 0.299 124 N C -1.178 174.343 175.510 0.018 0.000 1.048 124 N CA -0.463 52.600 53.050 0.022 0.000 0.836 124 N CB 1.821 40.319 38.487 0.019 0.000 1.269 124 N HN 0.856 nan 8.380 nan 0.000 0.486 125 A N 1.311 124.153 122.820 0.038 0.000 2.549 125 A HA 0.732 5.075 4.320 0.038 0.000 0.297 125 A C -1.855 175.776 177.584 0.077 0.000 1.061 125 A CA -0.512 51.546 52.037 0.036 0.000 0.690 125 A CB 1.128 20.129 19.000 0.002 0.000 1.287 125 A HN 0.544 nan 8.150 nan 0.000 0.402 126 L N 1.526 122.804 121.223 0.093 0.000 2.410 126 L HA 0.872 5.235 4.340 0.038 0.000 0.270 126 L C -1.094 175.843 176.870 0.111 0.000 0.983 126 L CA -0.117 54.809 54.840 0.144 0.000 0.822 126 L CB 1.997 44.195 42.059 0.232 0.000 1.285 126 L HN 0.943 nan 8.230 nan 0.000 0.409 127 H N 4.233 123.285 119.070 -0.031 0.000 2.966 127 H HA 0.637 5.214 4.556 0.036 0.000 0.347 127 H C -1.898 173.346 175.328 -0.141 0.000 1.048 127 H CA -0.677 55.276 56.048 -0.158 0.000 1.295 127 H CB 1.191 30.860 29.762 -0.157 0.000 1.744 127 H HN 0.527 nan 8.280 nan 0.000 0.513 128 F N 3.410 122.792 119.950 -0.948 0.000 2.563 128 F HA 0.672 5.221 4.527 0.035 0.000 0.316 128 F C -1.436 173.736 175.800 -1.047 0.000 1.076 128 F CA -1.363 56.023 58.000 -1.023 0.000 0.921 128 F CB 1.846 40.154 39.000 -1.152 0.000 1.209 128 F HN 0.560 nan 8.300 nan 0.000 0.462 129 M N 4.168 123.389 119.600 -0.631 0.000 2.224 129 M HA 0.572 5.075 4.480 0.038 0.000 0.281 129 M C -2.541 173.510 176.300 -0.415 0.000 1.025 129 M CA -0.286 54.770 55.300 -0.406 0.000 0.954 129 M CB 1.480 33.937 32.600 -0.238 0.000 1.639 129 M HN 0.688 nan 8.290 nan 0.000 0.461 130 F N 3.912 123.833 119.950 -0.048 0.000 2.427 130 F HA 0.465 5.011 4.527 0.032 0.000 0.348 130 F C 0.590 176.278 175.800 -0.187 0.000 1.125 130 F CA -0.501 57.356 58.000 -0.239 0.000 0.989 130 F CB 1.316 40.006 39.000 -0.516 0.000 1.165 130 F HN 0.613 nan 8.300 nan 0.000 0.442 131 N N 1.243 119.938 118.700 -0.008 0.000 2.181 131 N HA 0.029 4.792 4.740 0.038 0.000 0.207 131 N C -0.671 174.865 175.510 0.044 0.000 1.182 131 N CA 0.338 53.423 53.050 0.058 0.000 0.893 131 N CB 0.763 39.285 38.487 0.058 0.000 1.032 131 N HN 0.565 nan 8.380 nan 0.000 0.513 132 Q N 0.277 120.033 119.800 -0.073 0.000 2.418 132 Q HA 0.179 4.542 4.340 0.038 0.000 0.240 132 Q C -1.728 174.234 176.000 -0.063 0.000 0.859 132 Q CA -0.314 55.504 55.803 0.024 0.000 0.916 132 Q CB 0.639 29.413 28.738 0.061 0.000 1.448 132 Q HN -0.096 nan 8.270 nan 0.000 0.439 133 F N 1.595 121.623 119.950 0.129 0.000 2.404 133 F HA 0.362 4.907 4.527 0.030 0.000 0.345 133 F C 1.124 176.959 175.800 0.059 0.000 1.110 133 F CA -0.170 57.878 58.000 0.079 0.000 1.130 133 F CB 1.553 40.556 39.000 0.007 0.000 1.129 133 F HN 0.414 nan 8.300 nan 0.000 0.500 134 S N 2.856 118.678 115.700 0.203 0.000 2.693 134 S HA 0.279 4.772 4.470 0.038 0.000 0.276 134 S C 1.218 175.880 174.600 0.104 0.000 1.192 134 S CA -0.772 57.505 58.200 0.129 0.000 0.994 134 S CB 1.497 64.751 63.200 0.090 0.000 1.012 134 S HN 0.679 nan 8.310 nan 0.000 0.550 135 K N 0.032 120.473 120.400 0.068 0.000 2.152 135 K HA -0.080 4.263 4.320 0.038 0.000 0.206 135 K C -0.253 176.367 176.600 0.033 0.000 1.048 135 K CA 1.346 57.659 56.287 0.044 0.000 0.933 135 K CB -0.454 32.065 32.500 0.031 0.000 0.721 135 K HN 0.747 nan 8.250 nan 0.000 0.447 136 D N 0.879 121.299 120.400 0.033 0.000 2.434 136 D HA 0.056 4.719 4.640 0.038 0.000 0.275 136 D C -1.206 175.109 176.300 0.024 0.000 1.172 136 D CA -0.296 53.714 54.000 0.017 0.000 0.916 136 D CB 0.622 41.425 40.800 0.005 0.000 1.041 136 D HN -0.191 nan 8.370 nan 0.000 0.501 137 Q N 2.405 122.226 119.800 0.035 0.000 2.566 137 Q HA 0.194 4.556 4.340 0.038 0.000 0.221 137 Q C 0.685 176.684 176.000 -0.002 0.000 1.195 137 Q CA -0.032 55.803 55.803 0.053 0.000 0.967 137 Q CB 0.504 29.294 28.738 0.086 0.000 1.337 137 Q HN 0.250 nan 8.270 nan 0.000 0.553 138 K N 0.919 121.293 120.400 -0.044 0.000 2.515 138 K HA -0.102 4.240 4.320 0.038 0.000 0.196 138 K C 0.171 176.614 176.600 -0.262 0.000 1.038 138 K CA 1.134 57.334 56.287 -0.144 0.000 0.967 138 K CB 0.400 32.802 32.500 -0.163 0.000 0.780 138 K HN 0.528 nan 8.250 nan 0.000 0.483 139 D N -0.068 120.244 120.400 -0.147 0.000 2.342 139 D HA 0.023 4.686 4.640 0.038 0.000 0.221 139 D C 0.095 176.310 176.300 -0.142 0.000 1.101 139 D CA 0.037 53.902 54.000 -0.225 0.000 0.837 139 D CB 0.093 40.836 40.800 -0.094 0.000 0.938 139 D HN 0.016 nan 8.370 nan 0.000 0.508 140 L N 0.631 121.836 121.223 -0.029 0.000 2.365 140 L HA 0.469 4.832 4.340 0.038 0.000 0.273 140 L C -0.383 176.525 176.870 0.063 0.000 1.000 140 L CA -1.016 53.849 54.840 0.040 0.000 0.819 140 L CB 2.620 44.701 42.059 0.037 0.000 1.284 140 L HN -0.160 nan 8.230 nan 0.000 0.418 141 I N 4.470 125.096 120.570 0.092 0.000 2.297 141 I HA 0.276 4.469 4.170 0.038 0.000 0.291 141 I C -0.354 175.793 176.117 0.049 0.000 1.033 141 I CA -0.323 61.027 61.300 0.082 0.000 1.253 141 I CB 1.030 39.069 38.000 0.064 0.000 1.396 141 I HN 0.340 nan 8.210 nan 0.000 0.476 142 L N 7.319 128.557 121.223 0.025 0.000 2.312 142 L HA 0.441 4.804 4.340 0.038 0.000 0.281 142 L C -0.142 176.725 176.870 -0.005 0.000 1.070 142 L CA -0.338 54.502 54.840 0.000 0.000 0.805 142 L CB 0.965 43.013 42.059 -0.018 0.000 1.174 142 L HN 0.565 nan 8.230 nan 0.000 0.434 143 Q N 1.342 121.133 119.800 -0.015 0.000 2.423 143 Q HA 0.641 5.004 4.340 0.038 0.000 0.278 143 Q C 0.273 176.249 176.000 -0.041 0.000 1.097 143 Q CA -0.290 55.497 55.803 -0.026 0.000 0.809 143 Q CB 2.562 31.284 28.738 -0.026 0.000 1.391 143 Q HN 0.808 nan 8.270 nan 0.000 0.428 144 G N 1.739 110.514 108.800 -0.043 0.000 2.527 144 G HA2 -0.284 3.699 3.960 0.038 0.000 0.268 144 G HA3 -0.284 3.699 3.960 0.038 0.000 0.268 144 G C -0.229 174.647 174.900 -0.040 0.000 1.175 144 G CA 0.247 45.320 45.100 -0.046 0.000 0.962 144 G HN 0.731 nan 8.290 nan 0.000 0.560 145 D N 1.913 122.288 120.400 -0.042 0.000 2.328 145 D HA 0.448 5.111 4.640 0.038 0.000 0.221 145 D C 1.369 177.640 176.300 -0.048 0.000 1.072 145 D CA 0.859 54.836 54.000 -0.038 0.000 0.850 145 D CB -0.092 40.689 40.800 -0.032 0.000 0.922 145 D HN 0.865 nan 8.370 nan 0.000 0.516 146 A N 1.040 123.826 122.820 -0.058 0.000 2.477 146 A HA 0.455 4.798 4.320 0.038 0.000 0.246 146 A C 0.791 178.333 177.584 -0.069 0.000 1.078 146 A CA 0.158 52.149 52.037 -0.077 0.000 0.770 146 A CB 0.154 19.104 19.000 -0.084 0.000 1.011 146 A HN 0.177 nan 8.150 nan 0.000 0.494 147 T N -0.990 113.513 114.554 -0.085 0.000 2.821 147 T HA 0.789 5.162 4.350 0.038 0.000 0.306 147 T C -0.373 174.271 174.700 -0.095 0.000 1.313 147 T CA -0.107 61.952 62.100 -0.068 0.000 1.012 147 T CB 1.474 70.315 68.868 -0.046 0.000 1.298 147 T HN 1.325 nan 8.240 nan 0.000 0.502 148 T N -2.750 111.770 114.554 -0.057 0.000 2.907 148 T HA 0.781 5.154 4.350 0.038 0.000 0.290 148 T C 1.044 175.753 174.700 0.014 0.000 1.066 148 T CA -0.097 61.979 62.100 -0.039 0.000 1.012 148 T CB 1.234 70.116 68.868 0.023 0.000 1.184 148 T HN 2.196 nan 8.240 nan 0.000 0.522 149 G N 0.634 109.469 108.800 0.059 0.000 2.254 149 G HA2 -0.234 3.749 3.960 0.038 0.000 0.225 149 G HA3 -0.234 3.749 3.960 0.038 0.000 0.225 149 G C 0.325 175.255 174.900 0.051 0.000 1.003 149 G CA -0.036 45.104 45.100 0.065 0.000 0.622 149 G HN 1.228 nan 8.290 nan 0.000 0.507 150 T N 2.174 116.744 114.554 0.027 0.000 2.891 150 T HA 0.418 4.790 4.350 0.038 0.000 0.258 150 T C 0.670 175.394 174.700 0.039 0.000 0.942 150 T CA 0.931 63.043 62.100 0.021 0.000 1.200 150 T CB 0.244 69.111 68.868 -0.003 0.000 0.922 150 T HN 0.448 nan 8.240 nan 0.000 0.585 151 D N 1.668 122.098 120.400 0.049 0.000 2.946 151 D HA -0.169 4.494 4.640 0.038 0.000 0.202 151 D C 1.286 177.641 176.300 0.093 0.000 1.068 151 D CA 2.142 56.179 54.000 0.062 0.000 1.011 151 D CB -1.370 39.464 40.800 0.056 0.000 1.105 151 D HN 1.040 nan 8.370 nan 0.000 0.425 152 G N -1.127 107.741 108.800 0.114 0.000 2.141 152 G HA2 -0.300 3.683 3.960 0.038 0.000 0.242 152 G HA3 -0.300 3.683 3.960 0.038 0.000 0.242 152 G C 0.163 175.235 174.900 0.286 0.000 0.982 152 G CA 0.271 45.478 45.100 0.179 0.000 0.662 152 G HN 0.434 nan 8.290 nan 0.000 0.527 153 N N -0.718 118.086 118.700 0.173 0.000 2.563 153 N HA 0.761 5.523 4.740 0.038 0.000 0.288 153 N C -0.524 174.875 175.510 -0.186 0.000 1.246 153 N CA -0.657 52.449 53.050 0.093 0.000 0.946 153 N CB 1.548 40.051 38.487 0.027 0.000 1.213 153 N HN 0.421 nan 8.380 nan 0.000 0.578 154 L N 0.498 121.408 121.223 -0.521 0.000 2.319 154 L HA 0.404 4.766 4.340 0.038 0.000 0.281 154 L C -0.808 175.855 176.870 -0.344 0.000 1.005 154 L CA -0.296 54.160 54.840 -0.640 0.000 0.828 154 L CB 0.985 42.286 42.059 -1.262 0.000 1.227 154 L HN 0.279 nan 8.230 nan 0.000 0.415 155 E N 6.198 126.267 120.200 -0.218 0.000 2.035 155 E HA 0.191 4.564 4.350 0.038 0.000 0.271 155 E C 0.799 177.314 176.600 -0.142 0.000 0.953 155 E CA -0.147 56.168 56.400 -0.141 0.000 0.777 155 E CB 1.481 31.129 29.700 -0.086 0.000 1.104 155 E HN 0.793 nan 8.360 nan 0.000 0.408 156 L N 1.384 122.514 121.223 -0.154 0.000 2.017 156 L HA -0.125 4.238 4.340 0.038 0.000 0.208 156 L C 1.537 178.352 176.870 -0.091 0.000 1.073 156 L CA 1.313 56.069 54.840 -0.140 0.000 0.745 156 L CB -0.462 41.500 42.059 -0.161 0.000 0.894 156 L HN 0.395 nan 8.230 nan 0.000 0.432 157 T N -2.274 112.240 114.554 -0.068 0.000 2.927 157 T HA 0.387 4.760 4.350 0.038 0.000 0.281 157 T C 0.007 174.688 174.700 -0.032 0.000 0.998 157 T CA -0.916 61.161 62.100 -0.039 0.000 1.019 157 T CB 1.814 70.673 68.868 -0.016 0.000 1.061 157 T HN -0.022 nan 8.240 nan 0.000 0.518 158 R N 0.147 120.635 120.500 -0.021 0.000 2.640 158 R HA 0.395 4.757 4.340 0.038 0.000 0.270 158 R C -0.721 175.574 176.300 -0.010 0.000 1.024 158 R CA -0.149 55.941 56.100 -0.016 0.000 1.085 158 R CB -0.041 30.253 30.300 -0.010 0.000 0.963 158 R HN 0.631 nan 8.270 nan 0.000 0.426 159 V N 3.322 123.230 119.914 -0.010 0.000 2.482 159 V HA 0.819 4.962 4.120 0.038 0.000 0.295 159 V C -0.917 175.175 176.094 -0.003 0.000 1.026 159 V CA 0.820 63.117 62.300 -0.005 0.000 0.856 159 V CB 0.820 32.638 31.823 -0.008 0.000 1.001 159 V HN 1.187 nan 8.190 nan 0.000 0.424 169 S N 1.461 117.179 115.700 0.031 0.000 2.549 169 S HA 0.909 5.402 4.470 0.038 0.000 0.297 169 S C -0.520 174.084 174.600 0.006 0.000 1.115 169 S CA -0.334 57.873 58.200 0.011 0.000 1.059 169 S CB 1.123 64.328 63.200 0.008 0.000 1.046 169 S HN 0.379 nan 8.310 nan 0.000 0.506 170 V N 2.419 122.322 119.914 -0.018 0.000 2.808 170 V HA 0.855 4.998 4.120 0.038 0.000 0.308 170 V C 0.372 176.434 176.094 -0.054 0.000 1.099 170 V CA -0.249 62.028 62.300 -0.039 0.000 0.920 170 V CB 1.807 33.599 31.823 -0.052 0.000 1.014 170 V HN 1.099 nan 8.190 nan 0.000 0.425 171 G N 3.413 112.171 108.800 -0.070 0.000 2.692 171 G HA2 0.863 4.846 3.960 0.038 0.000 0.291 171 G HA3 0.863 4.846 3.960 0.038 0.000 0.291 171 G C -1.617 173.232 174.900 -0.084 0.000 1.423 171 G CA -0.787 44.268 45.100 -0.074 0.000 0.843 171 G HN 0.608 nan 8.290 nan 0.000 0.486 172 R N -1.253 119.208 120.500 -0.065 0.000 2.734 172 R HA 0.770 5.132 4.340 0.038 0.000 0.271 172 R C -1.392 174.898 176.300 -0.016 0.000 1.021 172 R CA -0.851 55.235 56.100 -0.023 0.000 0.893 172 R CB 2.414 32.724 30.300 0.017 0.000 1.244 172 R HN 1.030 nan 8.270 nan 0.000 0.464 173 A N 1.759 124.582 122.820 0.004 0.000 2.429 173 A HA 0.650 4.993 4.320 0.038 0.000 0.289 173 A C -1.654 175.986 177.584 0.093 0.000 1.043 173 A CA -0.559 51.487 52.037 0.015 0.000 0.722 173 A CB 0.919 19.883 19.000 -0.060 0.000 1.243 173 A HN 0.369 nan 8.150 nan 0.000 0.415 174 L N 1.905 123.219 121.223 0.152 0.000 2.346 174 L HA 0.611 4.974 4.340 0.038 0.000 0.274 174 L C -0.217 176.795 176.870 0.238 0.000 1.007 174 L CA -0.447 54.503 54.840 0.184 0.000 0.818 174 L CB 1.415 43.535 42.059 0.102 0.000 1.284 174 L HN 0.688 nan 8.230 nan 0.000 0.424 175 F N 1.041 121.058 119.950 0.112 0.000 2.484 175 F HA 0.057 4.607 4.527 0.038 0.000 0.360 175 F C 1.109 176.909 175.800 -0.000 0.000 1.101 175 F CA 0.077 58.029 58.000 -0.078 0.000 1.251 175 F CB 0.471 39.203 39.000 -0.447 0.000 1.132 175 F HN 0.482 nan 8.300 nan 0.000 0.570 176 Y N 4.603 124.431 120.300 -0.788 0.000 2.114 176 Y HA -0.069 4.504 4.550 0.038 0.000 0.282 176 Y C 1.324 176.985 175.900 -0.399 0.000 1.165 176 Y CA 1.587 59.363 58.100 -0.540 0.000 1.148 176 Y CB -0.619 37.508 38.460 -0.554 0.000 0.972 176 Y HN 0.577 nan 8.280 nan 0.000 0.504 177 A N 1.256 123.830 122.820 -0.410 0.000 2.450 177 A HA 0.323 4.666 4.320 0.038 0.000 0.255 177 A C -2.405 175.248 177.584 0.116 0.000 1.096 177 A CA -1.252 50.764 52.037 -0.035 0.000 0.778 177 A CB -0.431 18.695 19.000 0.210 0.000 1.031 177 A HN 0.197 nan 8.150 nan 0.000 0.494 178 P HA 0.288 nan 4.420 nan 0.000 0.272 178 P C -0.826 176.703 177.300 0.381 0.000 1.223 178 P CA -0.097 63.107 63.100 0.174 0.000 0.784 178 P CB 0.884 32.627 31.700 0.072 0.000 0.923 179 V N 2.499 122.630 119.914 0.362 0.000 2.448 179 V HA 0.162 4.304 4.120 0.038 0.000 0.295 179 V C 0.114 176.287 176.094 0.131 0.000 1.025 179 V CA -0.444 62.041 62.300 0.308 0.000 0.859 179 V CB 0.954 32.916 31.823 0.232 0.000 0.988 179 V HN 0.576 nan 8.190 nan 0.000 0.431 180 H N 5.447 124.329 119.070 -0.313 0.000 3.224 180 H HA 0.221 4.800 4.556 0.038 0.000 0.265 180 H C 1.465 176.561 175.328 -0.387 0.000 1.461 180 H CA -0.397 55.088 56.048 -0.939 0.000 1.509 180 H CB 0.529 29.583 29.762 -1.179 0.000 1.686 180 H HN 0.800 nan 8.280 nan 0.000 0.514 181 I N 3.088 123.610 120.570 -0.081 0.000 2.676 181 I HA 0.036 4.228 4.170 0.038 0.000 0.259 181 I C 0.095 176.322 176.117 0.183 0.000 1.194 181 I CA 0.265 61.619 61.300 0.090 0.000 1.473 181 I CB 0.037 38.159 38.000 0.204 0.000 1.096 181 I HN 0.399 nan 8.210 nan 0.000 0.443 182 W N 1.395 122.669 121.300 -0.044 0.000 3.075 182 W HA 0.741 5.423 4.660 0.037 0.000 0.334 182 W C -1.621 174.811 176.519 -0.144 0.000 1.243 182 W CA -0.856 56.452 57.345 -0.062 0.000 1.170 182 W CB 1.183 30.665 29.460 0.037 0.000 1.452 182 W HN -0.067 nan 8.180 nan 0.000 0.572 183 E N 0.450 120.908 120.200 0.431 0.000 2.354 183 E HA 0.263 4.636 4.350 0.038 0.000 0.283 183 E C -0.261 176.568 176.600 0.383 0.000 0.938 183 E CA -0.413 56.147 56.400 0.267 0.000 0.777 183 E CB 2.447 32.074 29.700 -0.122 0.000 1.222 183 E HN 0.354 nan 8.360 nan 0.000 0.423 184 S N 1.044 116.987 115.700 0.405 0.000 2.442 184 S HA -0.118 4.374 4.470 0.038 0.000 0.236 184 S C 1.307 175.982 174.600 0.124 0.000 1.007 184 S CA 1.299 59.642 58.200 0.238 0.000 0.965 184 S CB -0.073 63.269 63.200 0.237 0.000 0.773 184 S HN 0.550 nan 8.310 nan 0.000 0.504 185 S N 0.551 116.316 115.700 0.109 0.000 2.572 185 S HA 0.605 5.097 4.470 0.038 0.000 0.228 185 S C 0.344 174.967 174.600 0.038 0.000 0.963 185 S CA -0.370 57.868 58.200 0.063 0.000 0.939 185 S CB 0.136 63.372 63.200 0.061 0.000 0.804 185 S HN 0.410 nan 8.310 nan 0.000 0.480 186 A N 0.839 123.683 122.820 0.039 0.000 2.306 186 A HA 0.727 5.069 4.320 0.038 0.000 0.314 186 A C 0.896 178.488 177.584 0.013 0.000 1.164 186 A CA -0.624 51.422 52.037 0.016 0.000 0.822 186 A CB 1.225 20.230 19.000 0.008 0.000 1.130 186 A HN 0.383 nan 8.150 nan 0.000 0.496 187 V N 2.496 122.410 119.914 -0.000 0.000 2.878 187 V HA 0.208 4.351 4.120 0.038 0.000 0.250 187 V C 0.389 176.471 176.094 -0.020 0.000 1.075 187 V CA 1.831 64.125 62.300 -0.010 0.000 1.096 187 V CB 0.369 32.185 31.823 -0.012 0.000 0.724 187 V HN 1.130 nan 8.190 nan 0.000 0.467 188 V N 0.768 120.671 119.914 -0.018 0.000 2.624 188 V HA 0.838 4.981 4.120 0.038 0.000 0.294 188 V C -0.511 175.577 176.094 -0.010 0.000 1.077 188 V CA 0.013 62.295 62.300 -0.029 0.000 0.905 188 V CB 1.079 32.873 31.823 -0.049 0.000 1.025 188 V HN 0.492 nan 8.190 nan 0.000 0.440 189 A N 5.245 128.077 122.820 0.019 0.000 2.324 189 A HA 1.025 5.368 4.320 0.038 0.000 0.330 189 A C 0.021 177.653 177.584 0.080 0.000 1.165 189 A CA 0.149 52.229 52.037 0.072 0.000 0.813 189 A CB 1.623 20.716 19.000 0.156 0.000 1.197 189 A HN 2.070 nan 8.150 nan 0.000 0.484 190 S N 0.503 116.261 115.700 0.097 0.000 2.547 190 S HA 0.834 5.327 4.470 0.038 0.000 0.270 190 S C -0.863 173.814 174.600 0.128 0.000 1.150 190 S CA -0.613 57.623 58.200 0.060 0.000 0.850 190 S CB 1.033 64.189 63.200 -0.074 0.000 1.118 190 S HN 1.877 nan 8.310 nan 0.000 0.461 191 F N -0.626 119.345 119.950 0.035 0.000 2.662 191 F HA 0.922 5.471 4.527 0.036 0.000 0.312 191 F C -1.066 174.640 175.800 -0.157 0.000 1.113 191 F CA -0.723 57.190 58.000 -0.146 0.000 0.951 191 F CB 1.490 40.479 39.000 -0.018 0.000 1.344 191 F HN 0.975 nan 8.300 nan 0.000 0.462 192 E N 2.011 122.194 120.200 -0.029 0.000 2.311 192 E HA 0.717 5.090 4.350 0.038 0.000 0.281 192 E C -2.219 174.328 176.600 -0.088 0.000 0.905 192 E CA -0.949 55.423 56.400 -0.046 0.000 0.778 192 E CB 1.943 31.556 29.700 -0.146 0.000 1.240 192 E HN 1.248 nan 8.360 nan 0.000 0.410 193 A N 2.830 125.650 122.820 -0.001 0.000 2.374 193 A HA 0.835 5.178 4.320 0.038 0.000 0.317 193 A C -0.833 176.688 177.584 -0.106 0.000 1.094 193 A CA -0.570 51.425 52.037 -0.071 0.000 0.765 193 A CB 2.252 20.993 19.000 -0.431 0.000 1.268 193 A HN 0.507 nan 8.150 nan 0.000 0.438 194 T N 2.030 116.591 114.554 0.011 0.000 2.971 194 T HA 0.665 5.038 4.350 0.038 0.000 0.304 194 T C -1.311 173.515 174.700 0.210 0.000 1.038 194 T CA -0.174 61.910 62.100 -0.027 0.000 1.007 194 T CB 0.857 69.748 68.868 0.039 0.000 1.055 194 T HN 1.090 nan 8.240 nan 0.000 0.451 195 F N -0.282 119.742 119.950 0.123 0.000 2.619 195 F HA 0.796 5.342 4.527 0.032 0.000 0.308 195 F C -0.467 175.433 175.800 0.167 0.000 1.097 195 F CA -1.501 56.625 58.000 0.210 0.000 0.953 195 F CB 0.637 39.728 39.000 0.151 0.000 1.287 195 F HN 0.487 nan 8.300 nan 0.000 0.446 196 T N 1.169 116.025 114.554 0.503 0.000 2.797 196 T HA 0.808 5.181 4.350 0.038 0.000 0.279 196 T C -0.897 173.999 174.700 0.326 0.000 0.991 196 T CA -0.452 61.839 62.100 0.318 0.000 0.979 196 T CB 1.278 70.234 68.868 0.148 0.000 0.943 196 T HN 0.822 nan 8.240 nan 0.000 0.444 197 F N 1.046 121.060 119.950 0.108 0.000 2.611 197 F HA 0.851 5.409 4.527 0.051 0.000 0.324 197 F C -1.438 174.416 175.800 0.089 0.000 1.061 197 F CA -2.174 55.843 58.000 0.029 0.000 0.954 197 F CB 1.604 40.576 39.000 -0.046 0.000 1.301 197 F HN 0.627 nan 8.300 nan 0.000 0.482 198 L N 3.180 124.533 121.223 0.217 0.000 2.491 198 L HA 0.531 4.894 4.340 0.038 0.000 0.267 198 L C -1.640 175.358 176.870 0.213 0.000 0.971 198 L CA -0.499 54.428 54.840 0.147 0.000 0.857 198 L CB 1.576 43.686 42.059 0.085 0.000 1.226 198 L HN 0.713 nan 8.230 nan 0.000 0.408 199 I N 4.744 125.475 120.570 0.268 0.000 2.359 199 I HA 0.341 4.534 4.170 0.038 0.000 0.284 199 I C -0.248 175.943 176.117 0.122 0.000 1.018 199 I CA -0.428 61.003 61.300 0.218 0.000 1.173 199 I CB 1.542 39.726 38.000 0.307 0.000 1.326 199 I HN 0.450 nan 8.210 nan 0.000 0.462 200 K N 4.088 124.532 120.400 0.074 0.000 2.221 200 K HA 0.642 4.985 4.320 0.038 0.000 0.258 200 K C -0.835 175.777 176.600 0.019 0.000 0.944 200 K CA -0.369 55.940 56.287 0.037 0.000 0.823 200 K CB 1.862 34.380 32.500 0.031 0.000 1.113 200 K HN 0.523 nan 8.250 nan 0.000 0.431 201 S N 3.254 118.952 115.700 -0.002 0.000 2.543 201 S HA 0.407 4.899 4.470 0.038 0.000 0.271 201 S C -2.361 172.228 174.600 -0.019 0.000 1.148 201 S CA -1.409 56.784 58.200 -0.012 0.000 0.914 201 S CB 1.301 64.473 63.200 -0.046 0.000 1.096 201 S HN 0.458 nan 8.310 nan 0.000 0.471 202 P HA 0.122 nan 4.420 nan 0.000 0.224 202 P C -0.412 176.873 177.300 -0.024 0.000 1.157 202 P CA 0.562 63.656 63.100 -0.011 0.000 0.799 202 P CB -0.187 31.512 31.700 -0.001 0.000 0.809 203 D N -0.104 120.279 120.400 -0.028 0.000 2.372 203 D HA 0.008 4.671 4.640 0.038 0.000 0.243 203 D C 1.452 177.675 176.300 -0.127 0.000 1.121 203 D CA 0.264 54.221 54.000 -0.071 0.000 0.898 203 D CB 0.858 41.648 40.800 -0.016 0.000 1.202 203 D HN 0.085 nan 8.370 nan 0.000 0.428 204 S N 1.084 116.692 115.700 -0.153 0.000 2.395 204 S HA -0.165 4.328 4.470 0.038 0.000 0.225 204 S C 0.759 175.321 174.600 -0.063 0.000 1.027 204 S CA 0.664 58.817 58.200 -0.078 0.000 0.965 204 S CB -0.475 62.741 63.200 0.026 0.000 0.812 204 S HN 0.695 nan 8.310 nan 0.000 0.482 205 H N 0.349 119.356 119.070 -0.103 0.000 2.379 205 H HA 0.622 5.200 4.556 0.038 0.000 0.229 205 H C -3.062 172.030 175.328 -0.394 0.000 1.423 205 H CA -2.298 53.648 56.048 -0.170 0.000 1.375 205 H CB -0.140 29.568 29.762 -0.089 0.000 1.592 205 H HN 0.214 nan 8.280 nan 0.000 0.507 206 P HA 0.267 nan 4.420 nan 0.000 0.274 206 P C -0.277 176.546 177.300 -0.795 0.000 1.231 206 P CA -0.415 62.063 63.100 -1.036 0.000 0.790 206 P CB 1.369 32.735 31.700 -0.557 0.000 0.951 207 A N 1.680 123.904 122.820 -0.994 0.000 2.260 207 A HA 0.592 4.934 4.320 0.038 0.000 0.308 207 A C -0.263 176.930 177.584 -0.652 0.000 1.254 207 A CA -0.043 51.554 52.037 -0.734 0.000 0.874 207 A CB -0.001 18.639 19.000 -0.599 0.000 1.153 207 A HN 0.601 nan 8.150 nan 0.000 0.527 208 D N 0.365 120.452 120.400 -0.522 0.000 2.639 208 D HA 0.694 5.357 4.640 0.038 0.000 0.271 208 D C -0.593 175.839 176.300 0.220 0.000 1.254 208 D CA 0.581 54.533 54.000 -0.080 0.000 0.810 208 D CB 1.909 42.694 40.800 -0.024 0.000 1.351 208 D HN 0.943 nan 8.370 nan 0.000 0.427 209 G N 0.569 109.510 108.800 0.235 0.000 2.750 209 G HA2 0.550 4.533 3.960 0.038 0.000 0.298 209 G HA3 0.550 4.533 3.960 0.038 0.000 0.298 209 G C -1.247 173.667 174.900 0.024 0.000 1.412 209 G CA -0.598 44.605 45.100 0.171 0.000 1.078 209 G HN 0.435 nan 8.290 nan 0.000 0.573 210 I N 0.348 120.872 120.570 -0.077 0.000 2.846 210 I HA 0.894 5.087 4.170 0.038 0.000 0.307 210 I C 0.077 176.122 176.117 -0.120 0.000 1.053 210 I CA -1.338 59.856 61.300 -0.177 0.000 1.050 210 I CB 2.192 39.956 38.000 -0.394 0.000 1.239 210 I HN 0.795 nan 8.210 nan 0.000 0.439 211 A N 3.098 125.878 122.820 -0.067 0.000 2.566 211 A HA 0.644 4.987 4.320 0.038 0.000 0.297 211 A C -1.733 175.974 177.584 0.205 0.000 1.059 211 A CA -0.431 51.653 52.037 0.078 0.000 0.691 211 A CB 1.658 20.694 19.000 0.059 0.000 1.282 211 A HN 0.594 nan 8.150 nan 0.000 0.401 212 F N 3.317 123.387 119.950 0.200 0.000 2.410 212 F HA 0.768 5.319 4.527 0.040 0.000 0.349 212 F C -0.786 175.122 175.800 0.181 0.000 1.117 212 F CA -1.355 56.758 58.000 0.189 0.000 1.104 212 F CB 0.640 39.793 39.000 0.254 0.000 1.122 212 F HN 0.597 nan 8.300 nan 0.000 0.483 213 F N 5.296 124.803 119.950 -0.738 0.000 2.603 213 F HA 0.828 5.378 4.527 0.038 0.000 0.317 213 F C -1.849 173.534 175.800 -0.695 0.000 1.066 213 F CA -1.730 55.925 58.000 -0.576 0.000 0.941 213 F CB 1.199 39.999 39.000 -0.334 0.000 1.291 213 F HN 0.267 nan 8.300 nan 0.000 0.472 214 I N 2.522 122.902 120.570 -0.317 0.000 2.466 214 I HA 0.586 4.779 4.170 0.038 0.000 0.289 214 I C -0.683 175.445 176.117 0.018 0.000 1.026 214 I CA -0.417 60.719 61.300 -0.274 0.000 1.078 214 I CB 2.102 39.965 38.000 -0.229 0.000 1.249 214 I HN 0.928 nan 8.210 nan 0.000 0.429 215 S N 4.343 120.075 115.700 0.053 0.000 2.720 215 S HA 0.520 5.012 4.470 0.038 0.000 0.287 215 S C -0.978 173.661 174.600 0.066 0.000 1.168 215 S CA -1.153 57.112 58.200 0.108 0.000 0.832 215 S CB 1.459 64.781 63.200 0.204 0.000 1.166 215 S HN 0.617 nan 8.310 nan 0.000 0.493 216 N N 0.989 119.723 118.700 0.058 0.000 2.479 216 N HA 0.081 4.844 4.740 0.038 0.000 0.257 216 N C 1.760 177.289 175.510 0.030 0.000 1.232 216 N CA 0.058 53.135 53.050 0.045 0.000 0.920 216 N CB 0.453 38.961 38.487 0.034 0.000 1.105 216 N HN 0.906 nan 8.380 nan 0.000 0.444 217 I N -1.439 119.142 120.570 0.018 0.000 2.236 217 I HA -0.286 3.907 4.170 0.038 0.000 0.249 217 I C 0.674 176.769 176.117 -0.036 0.000 1.102 217 I CA 1.808 63.099 61.300 -0.014 0.000 1.365 217 I CB -0.397 37.576 38.000 -0.045 0.000 1.051 217 I HN 0.468 nan 8.210 nan 0.000 0.420 218 D N 1.335 121.716 120.400 -0.031 0.000 2.491 218 D HA 0.101 4.763 4.640 0.038 0.000 0.228 218 D C 0.561 176.846 176.300 -0.026 0.000 1.183 218 D CA -0.236 53.740 54.000 -0.040 0.000 0.827 218 D CB -0.027 40.745 40.800 -0.046 0.000 0.989 218 D HN 0.287 nan 8.370 nan 0.000 0.494 219 S N 0.424 116.120 115.700 -0.008 0.000 2.568 219 S HA 0.344 4.837 4.470 0.038 0.000 0.282 219 S C 0.136 174.713 174.600 -0.037 0.000 1.338 219 S CA -0.215 57.974 58.200 -0.019 0.000 1.045 219 S CB 0.410 63.617 63.200 0.013 0.000 0.873 219 S HN 0.497 nan 8.310 nan 0.000 0.516 220 S N 3.628 119.284 115.700 -0.074 0.000 2.618 220 S HA 0.549 5.042 4.470 0.038 0.000 0.277 220 S C -0.618 173.906 174.600 -0.127 0.000 1.138 220 S CA -1.038 57.113 58.200 -0.081 0.000 0.844 220 S CB 0.532 63.696 63.200 -0.059 0.000 1.127 220 S HN 0.664 nan 8.310 nan 0.000 0.474 221 I N 2.453 122.948 120.570 -0.125 0.000 2.578 221 I HA 0.192 4.385 4.170 0.038 0.000 0.286 221 I C -2.113 173.936 176.117 -0.114 0.000 1.126 221 I CA -1.364 59.848 61.300 -0.147 0.000 1.380 221 I CB -0.255 37.673 38.000 -0.120 0.000 1.408 221 I HN 0.452 nan 8.210 nan 0.000 0.532 222 P HA 0.040 nan 4.420 nan 0.000 0.270 222 P C -0.572 176.690 177.300 -0.063 0.000 1.223 222 P CA -0.370 62.681 63.100 -0.082 0.000 0.785 222 P CB 0.373 32.027 31.700 -0.078 0.000 0.923 223 S N 0.518 116.191 115.700 -0.043 0.000 2.516 223 S HA 0.396 4.888 4.470 0.038 0.000 0.282 223 S C 1.170 175.752 174.600 -0.029 0.000 1.286 223 S CA 0.067 58.247 58.200 -0.034 0.000 1.066 223 S CB -0.472 62.713 63.200 -0.025 0.000 0.884 223 S HN 0.997 nan 8.310 nan 0.000 0.491 224 G N 2.363 111.145 108.800 -0.029 0.000 2.198 224 G HA2 -0.278 3.705 3.960 0.038 0.000 0.257 224 G HA3 -0.278 3.705 3.960 0.038 0.000 0.257 224 G C 0.328 175.212 174.900 -0.027 0.000 1.042 224 G CA 0.053 45.139 45.100 -0.024 0.000 0.791 224 G HN 1.464 nan 8.290 nan 0.000 0.502 225 S N -0.352 115.321 115.700 -0.044 0.000 2.677 225 S HA 0.443 4.936 4.470 0.038 0.000 0.246 225 S C 1.069 175.630 174.600 -0.065 0.000 1.005 225 S CA 0.550 58.717 58.200 -0.055 0.000 1.062 225 S CB 0.080 63.221 63.200 -0.099 0.000 0.778 225 S HN 1.350 nan 8.310 nan 0.000 0.461 226 T N -1.878 112.648 114.554 -0.046 0.000 2.788 226 T HA 0.654 5.027 4.350 0.038 0.000 0.280 226 T C 1.336 175.997 174.700 -0.065 0.000 0.984 226 T CA -0.003 62.075 62.100 -0.038 0.000 0.972 226 T CB 0.363 69.228 68.868 -0.006 0.000 1.039 226 T HN 0.974 nan 8.240 nan 0.000 0.530 227 G N 1.850 110.626 108.800 -0.039 0.000 2.629 227 G HA2 -0.410 3.573 3.960 0.038 0.000 0.313 227 G HA3 -0.410 3.573 3.960 0.038 0.000 0.313 227 G C 1.004 175.465 174.900 -0.732 0.000 1.217 227 G CA 0.765 45.777 45.100 -0.147 0.000 0.994 227 G HN 1.114 nan 8.290 nan 0.000 0.549 228 R N 1.699 121.741 120.500 -0.763 0.000 2.357 228 R HA 0.143 4.506 4.340 0.038 0.000 0.202 228 R C 1.962 178.101 176.300 -0.270 0.000 1.047 228 R CA 1.667 57.345 56.100 -0.702 0.000 1.034 228 R CB -0.608 29.482 30.300 -0.350 0.000 0.875 228 R HN 0.652 nan 8.270 nan 0.000 0.473 229 L N 0.961 122.083 121.223 -0.169 0.000 2.607 229 L HA 0.189 4.552 4.340 0.038 0.000 0.228 229 L C 0.725 177.593 176.870 -0.005 0.000 1.123 229 L CA -0.201 54.646 54.840 0.013 0.000 0.890 229 L CB -0.156 41.918 42.059 0.025 0.000 1.103 229 L HN 0.039 nan 8.230 nan 0.000 0.468 230 L N 0.599 121.758 121.223 -0.107 0.000 4.107 230 L HA -0.329 4.034 4.340 0.038 0.000 0.437 230 L C 1.287 178.043 176.870 -0.190 0.000 1.128 230 L CA 0.551 55.318 54.840 -0.122 0.000 0.980 230 L CB -2.451 39.559 42.059 -0.081 0.000 1.878 230 L HN 0.552 nan 8.230 nan 0.000 1.047 231 G N -1.377 107.312 108.800 -0.185 0.000 2.166 231 G HA2 -0.328 3.655 3.960 0.038 0.000 0.260 231 G HA3 -0.328 3.655 3.960 0.038 0.000 0.260 231 G C 0.685 175.350 174.900 -0.391 0.000 0.986 231 G CA 0.641 45.601 45.100 -0.233 0.000 0.683 231 G HN 0.460 nan 8.290 nan 0.000 0.527 232 L N -2.306 118.621 121.223 -0.493 0.000 2.526 232 L HA 0.458 4.821 4.340 0.038 0.000 0.210 232 L C 0.707 177.064 176.870 -0.854 0.000 1.048 232 L CA 0.142 54.471 54.840 -0.852 0.000 0.852 232 L CB 0.148 41.484 42.059 -1.204 0.000 1.128 232 L HN 0.113 nan 8.230 nan 0.000 0.482 233 F N 0.565 120.424 119.950 -0.151 0.000 2.480 233 F HA 0.379 4.929 4.527 0.038 0.000 0.329 233 F C -1.598 174.146 175.800 -0.094 0.000 1.091 233 F CA -2.361 55.574 58.000 -0.108 0.000 0.972 233 F CB 0.503 39.450 39.000 -0.089 0.000 1.150 233 F HN -0.255 nan 8.300 nan 0.000 0.467 234 P HA 0.073 nan 4.420 nan 0.000 0.235 234 P C -0.634 176.688 177.300 0.035 0.000 1.177 234 P CA 0.894 64.014 63.100 0.033 0.000 0.785 234 P CB 0.850 32.560 31.700 0.016 0.000 0.885 235 D N -2.727 117.708 120.400 0.057 0.000 2.685 235 D HA 0.456 5.119 4.640 0.038 0.000 0.236 235 D C -0.082 176.207 176.300 -0.018 0.000 1.233 235 D CA -0.418 53.591 54.000 0.015 0.000 0.760 235 D CB 1.014 41.815 40.800 0.003 0.000 1.410 235 D HN -0.220 nan 8.370 nan 0.000 0.439 236 A N 1.357 124.151 122.820 -0.044 0.000 1.993 236 A HA 0.622 4.965 4.320 0.038 0.000 0.207 236 A C 1.041 178.587 177.584 -0.063 0.000 1.224 236 A CA 1.924 53.910 52.037 -0.085 0.000 0.749 236 A CB -1.073 17.881 19.000 -0.077 0.000 0.884 236 A HN 1.504 nan 8.150 nan 0.000 0.467 237 N N 0.000 118.677 118.700 -0.039 0.000 1.763 237 N HA 0.000 4.763 4.740 0.038 0.000 0.220 237 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 237 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667