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 2bs4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 G N 2.145 110.954 108.800 0.015 0.000 3.104 2 G HA2 0.481 4.446 3.960 0.008 0.000 0.237 2 G HA3 0.481 4.446 3.960 0.008 0.000 0.237 2 G C -0.203 174.707 174.900 0.017 0.000 1.035 2 G CA 0.435 45.544 45.100 0.016 0.000 0.844 2 G HN 1.154 nan 8.290 nan 0.000 0.531 3 R N -1.272 119.237 120.500 0.016 0.000 7.902 3 R HA -0.101 4.244 4.340 0.008 0.000 0.230 3 R C -1.407 174.901 176.300 0.013 0.000 0.843 3 R CA -0.673 55.436 56.100 0.015 0.000 1.872 3 R CB -1.311 29.000 30.300 0.019 0.000 1.211 3 R HN -0.049 nan 8.270 nan 0.000 0.925 4 M N 3.710 123.316 119.600 0.009 0.000 2.146 4 M HA 0.319 4.804 4.480 0.008 0.000 0.352 4 M C -0.126 176.172 176.300 -0.003 0.000 1.343 4 M CA -0.243 55.059 55.300 0.003 0.000 1.115 4 M CB 0.482 33.083 32.600 0.003 0.000 1.657 4 M HN 0.523 nan 8.290 nan 0.000 0.471 5 L N 2.949 124.164 121.223 -0.012 0.000 2.289 5 L HA 0.406 4.751 4.340 0.008 0.000 0.285 5 L C 0.392 177.241 176.870 -0.034 0.000 1.049 5 L CA -0.458 54.368 54.840 -0.023 0.000 0.804 5 L CB 1.321 43.362 42.059 -0.030 0.000 1.195 5 L HN 0.600 nan 8.230 nan 0.000 0.428 6 T N 4.382 118.913 114.554 -0.038 0.000 2.733 6 T HA 0.444 4.799 4.350 0.008 0.000 0.294 6 T C 0.020 174.693 174.700 -0.044 0.000 0.956 6 T CA -0.299 61.777 62.100 -0.040 0.000 0.987 6 T CB 0.660 69.502 68.868 -0.043 0.000 0.920 6 T HN 0.182 nan 8.240 nan 0.000 0.470 7 I N 4.412 124.979 120.570 -0.005 0.000 2.337 7 I HA 0.311 4.486 4.170 0.008 0.000 0.285 7 I C 0.579 176.753 176.117 0.096 0.000 1.041 7 I CA -0.542 60.778 61.300 0.033 0.000 1.199 7 I CB 0.615 38.658 38.000 0.071 0.000 1.370 7 I HN 0.424 nan 8.210 nan 0.000 0.470 8 R N 4.756 125.276 120.500 0.033 0.000 2.221 8 R HA 0.610 4.955 4.340 0.008 0.000 0.327 8 R C -0.727 175.687 176.300 0.191 0.000 1.033 8 R CA -0.507 55.627 56.100 0.056 0.000 0.887 8 R CB 1.726 31.972 30.300 -0.089 0.000 1.057 8 R HN 0.303 nan 8.270 nan 0.000 0.455 9 V N 4.697 124.793 119.914 0.303 0.000 2.540 9 V HA 0.252 4.377 4.120 0.008 0.000 0.302 9 V C -0.427 175.877 176.094 0.351 0.000 1.035 9 V CA -0.943 61.568 62.300 0.352 0.000 0.873 9 V CB 1.571 33.623 31.823 0.382 0.000 0.992 9 V HN 0.588 nan 8.190 nan 0.000 0.428 10 F N 5.445 125.494 119.950 0.165 0.000 2.504 10 F HA 0.459 4.991 4.527 0.008 0.000 0.369 10 F C 0.298 176.014 175.800 -0.139 0.000 1.082 10 F CA 0.246 58.161 58.000 -0.142 0.000 1.216 10 F CB 0.233 39.170 39.000 -0.106 0.000 1.108 10 F HN 0.398 nan 8.300 nan 0.000 0.554 11 K N 6.331 126.149 120.400 -0.970 0.000 2.443 11 K HA 0.420 4.745 4.320 0.008 0.000 0.252 11 K C -2.039 174.106 176.600 -0.759 0.000 0.933 11 K CA -1.026 54.863 56.287 -0.664 0.000 0.792 11 K CB 2.548 34.742 32.500 -0.510 0.000 1.185 11 K HN 0.630 nan 8.250 nan 0.000 0.425 12 Y N 1.607 121.626 120.300 -0.467 0.000 2.337 12 Y HA 0.118 4.673 4.550 0.008 0.000 0.318 12 Y C -2.073 173.802 175.900 -0.041 0.000 1.258 12 Y CA -1.416 56.529 58.100 -0.259 0.000 1.132 12 Y CB 1.320 39.602 38.460 -0.296 0.000 1.307 12 Y HN 0.603 nan 8.280 nan 0.000 0.428 13 D N 8.701 128.841 120.400 -0.433 0.000 2.477 13 D HA 0.395 5.040 4.640 0.008 0.000 0.239 13 D C -1.968 173.942 176.300 -0.649 0.000 1.102 13 D CA -2.405 51.357 54.000 -0.397 0.000 0.901 13 D CB 1.804 42.501 40.800 -0.172 0.000 1.026 13 D HN 0.348 nan 8.370 nan 0.000 0.515 14 P HA -0.139 nan 4.420 nan 0.000 0.225 14 P C 0.778 177.943 177.300 -0.225 0.000 1.148 14 P CA 0.831 63.606 63.100 -0.542 0.000 0.779 14 P CB 0.451 31.975 31.700 -0.293 0.000 0.780 15 Q N -0.630 119.066 119.800 -0.174 0.000 2.444 15 Q HA 0.091 4.435 4.340 0.008 0.000 0.206 15 Q C 0.693 176.649 176.000 -0.073 0.000 0.948 15 Q CA 0.192 55.941 55.803 -0.091 0.000 0.946 15 Q CB 0.140 28.839 28.738 -0.066 0.000 1.027 15 Q HN 0.085 nan 8.270 nan 0.000 0.513 16 S N -0.657 114.985 115.700 -0.096 0.000 2.449 16 S HA 0.496 4.971 4.470 0.008 0.000 0.310 16 S C 0.623 175.206 174.600 -0.029 0.000 1.096 16 S CA -0.360 57.808 58.200 -0.054 0.000 1.095 16 S CB 1.449 64.619 63.200 -0.050 0.000 1.007 16 S HN 0.274 nan 8.310 nan 0.000 0.474 17 A N 4.025 126.841 122.820 -0.007 0.000 2.019 17 A HA -0.014 4.311 4.320 0.008 0.000 0.219 17 A C 1.877 179.477 177.584 0.026 0.000 1.164 17 A CA 1.786 53.831 52.037 0.014 0.000 0.644 17 A CB -0.814 18.193 19.000 0.011 0.000 0.805 17 A HN 1.482 nan 8.150 nan 0.000 0.449 18 V N -2.707 117.217 119.914 0.017 0.000 3.541 18 V HA 0.169 4.294 4.120 0.008 0.000 0.267 18 V C 0.998 177.113 176.094 0.035 0.000 1.213 18 V CA 0.674 62.986 62.300 0.019 0.000 1.149 18 V CB -0.953 30.873 31.823 0.006 0.000 0.822 18 V HN 0.370 nan 8.190 nan 0.000 0.462 19 S N 1.796 117.529 115.700 0.055 0.000 2.584 19 S HA 0.534 5.009 4.470 0.008 0.000 0.273 19 S C -0.199 174.546 174.600 0.241 0.000 1.311 19 S CA -0.627 57.638 58.200 0.109 0.000 1.034 19 S CB 0.468 63.700 63.200 0.054 0.000 0.939 19 S HN 0.819 nan 8.310 nan 0.000 0.513 20 K N 3.463 124.008 120.400 0.241 0.000 2.469 20 K HA 0.532 4.857 4.320 0.008 0.000 0.254 20 K C -3.166 173.496 176.600 0.104 0.000 0.939 20 K CA -2.341 54.042 56.287 0.160 0.000 0.812 20 K CB 1.486 34.001 32.500 0.026 0.000 1.301 20 K HN 0.344 nan 8.250 nan 0.000 0.433 21 P HA -0.055 nan 4.420 nan 0.000 0.263 21 P C -0.952 176.196 177.300 -0.254 0.000 1.195 21 P CA 0.750 63.555 63.100 -0.491 0.000 0.762 21 P CB 0.224 31.559 31.700 -0.608 0.000 0.799 22 H N 0.788 119.517 119.070 -0.569 0.000 2.932 22 H HA 0.428 4.989 4.556 0.008 0.000 0.307 22 H C -1.704 173.292 175.328 -0.554 0.000 1.391 22 H CA -0.800 54.997 56.048 -0.419 0.000 1.130 22 H CB -0.035 29.613 29.762 -0.189 0.000 1.836 22 H HN 0.129 nan 8.280 nan 0.000 0.522 23 F N 0.249 120.142 119.950 -0.094 0.000 2.483 23 F HA 0.525 5.057 4.527 0.008 0.000 0.329 23 F C 0.427 176.194 175.800 -0.054 0.000 1.064 23 F CA -0.539 57.394 58.000 -0.112 0.000 0.986 23 F CB 2.147 41.140 39.000 -0.012 0.000 1.218 23 F HN 0.534 nan 8.300 nan 0.000 0.484 24 Q N 1.079 120.948 119.800 0.116 0.000 2.359 24 Q HA 0.404 4.749 4.340 0.008 0.000 0.274 24 Q C -1.635 174.227 176.000 -0.229 0.000 1.074 24 Q CA -0.691 55.071 55.803 -0.069 0.000 0.810 24 Q CB 2.249 30.910 28.738 -0.127 0.000 1.342 24 Q HN 0.679 nan 8.270 nan 0.000 0.427 25 E N 1.710 121.684 120.200 -0.377 0.000 2.207 25 E HA 0.445 4.800 4.350 0.008 0.000 0.270 25 E C -1.558 174.670 176.600 -0.619 0.000 0.927 25 E CA -0.545 55.649 56.400 -0.344 0.000 0.799 25 E CB 1.474 31.078 29.700 -0.160 0.000 1.172 25 E HN 0.414 nan 8.360 nan 0.000 0.404 26 Y N 0.400 120.648 120.300 -0.087 0.000 2.512 26 Y HA 0.373 4.928 4.550 0.008 0.000 0.348 26 Y C -0.178 175.600 175.900 -0.202 0.000 0.990 26 Y CA -1.168 56.820 58.100 -0.187 0.000 1.033 26 Y CB 1.558 39.861 38.460 -0.261 0.000 1.259 26 Y HN 0.081 nan 8.280 nan 0.000 0.461 27 K N 3.801 124.134 120.400 -0.112 0.000 2.389 27 K HA 0.461 4.786 4.320 0.008 0.000 0.261 27 K C -1.206 175.308 176.600 -0.144 0.000 1.014 27 K CA -0.279 55.953 56.287 -0.092 0.000 0.920 27 K CB 1.253 33.727 32.500 -0.043 0.000 1.149 27 K HN 0.516 nan 8.250 nan 0.000 0.444 28 I N 1.505 122.013 120.570 -0.103 0.000 2.493 28 I HA 0.259 4.434 4.170 0.008 0.000 0.298 28 I C 0.391 176.494 176.117 -0.023 0.000 0.998 28 I CA -0.740 60.512 61.300 -0.079 0.000 1.137 28 I CB 1.871 39.814 38.000 -0.095 0.000 1.310 28 I HN 0.523 nan 8.210 nan 0.000 0.445 29 E N 4.824 125.028 120.200 0.006 0.000 2.167 29 E HA 0.137 4.492 4.350 0.008 0.000 0.284 29 E C -0.135 176.471 176.600 0.010 0.000 1.016 29 E CA -0.436 55.972 56.400 0.014 0.000 0.817 29 E CB 1.047 30.764 29.700 0.027 0.000 1.080 29 E HN 0.597 nan 8.360 nan 0.000 0.397 30 E N 2.789 122.995 120.200 0.010 0.000 2.467 30 E HA 0.169 4.524 4.350 0.008 0.000 0.264 30 E C -1.187 175.422 176.600 0.014 0.000 1.020 30 E CA 0.110 56.518 56.400 0.013 0.000 0.945 30 E CB 0.674 30.387 29.700 0.023 0.000 0.942 30 E HN 0.513 nan 8.360 nan 0.000 0.449 31 A N 4.360 127.188 122.820 0.013 0.000 2.532 31 A HA 0.621 4.946 4.320 0.008 0.000 0.290 31 A C -2.625 174.967 177.584 0.014 0.000 1.143 31 A CA -1.602 50.442 52.037 0.012 0.000 0.728 31 A CB 1.253 20.257 19.000 0.006 0.000 1.317 31 A HN 0.551 nan 8.150 nan 0.000 0.414 32 P HA 0.281 nan 4.420 nan 0.000 0.268 32 P C 0.084 177.393 177.300 0.015 0.000 1.204 32 P CA 0.792 63.900 63.100 0.014 0.000 0.768 32 P CB 0.820 32.526 31.700 0.010 0.000 0.842 33 S N 0.008 115.719 115.700 0.018 0.000 3.473 33 S HA -0.235 4.240 4.470 0.008 0.000 0.339 33 S C 0.372 174.988 174.600 0.027 0.000 1.148 33 S CA 0.524 58.737 58.200 0.021 0.000 0.969 33 S CB -1.646 61.564 63.200 0.017 0.000 0.936 33 S HN 0.631 nan 8.310 nan 0.000 0.530 34 M N 2.393 122.010 119.600 0.028 0.000 2.219 34 M HA 0.245 4.730 4.480 0.008 0.000 0.353 34 M C 0.723 177.049 176.300 0.044 0.000 1.304 34 M CA 0.526 55.841 55.300 0.026 0.000 1.115 34 M CB 0.536 33.146 32.600 0.018 0.000 1.664 34 M HN 0.451 nan 8.290 nan 0.000 0.459 35 T N 1.735 116.314 114.554 0.042 0.000 2.927 35 T HA 0.444 4.799 4.350 0.008 0.000 0.286 35 T C 1.052 175.774 174.700 0.037 0.000 1.040 35 T CA -1.147 60.993 62.100 0.067 0.000 1.010 35 T CB 0.978 69.901 68.868 0.092 0.000 1.177 35 T HN 0.584 nan 8.240 nan 0.000 0.546 36 I N 0.085 120.696 120.570 0.069 0.000 2.676 36 I HA 0.039 4.214 4.170 0.008 0.000 0.259 36 I C 1.904 178.000 176.117 -0.034 0.000 1.194 36 I CA 0.805 62.124 61.300 0.032 0.000 1.473 36 I CB -1.443 36.612 38.000 0.093 0.000 1.096 36 I HN 0.672 nan 8.210 nan 0.000 0.443 37 F N 2.386 122.184 119.950 -0.253 0.000 2.075 37 F HA -0.222 4.310 4.527 0.008 0.000 0.297 37 F C 2.411 177.907 175.800 -0.505 0.000 1.113 37 F CA 1.674 59.234 58.000 -0.734 0.000 1.218 37 F CB -0.307 38.271 39.000 -0.703 0.000 0.984 37 F HN -0.128 nan 8.300 nan 0.000 0.472 38 I N 0.229 120.554 120.570 -0.409 0.000 2.118 38 I HA -0.278 3.897 4.170 0.008 0.000 0.241 38 I C 2.562 178.471 176.117 -0.346 0.000 1.070 38 I CA 1.391 62.447 61.300 -0.406 0.000 1.327 38 I CB -1.677 36.235 38.000 -0.146 0.000 1.034 38 I HN 0.087 nan 8.210 nan 0.000 0.405 39 V N 1.169 120.940 119.914 -0.239 0.000 2.231 39 V HA -0.291 3.834 4.120 0.008 0.000 0.248 39 V C 2.674 178.611 176.094 -0.261 0.000 1.054 39 V CA 1.763 63.944 62.300 -0.198 0.000 1.015 39 V CB -0.643 31.092 31.823 -0.147 0.000 0.638 39 V HN 0.338 nan 8.190 nan 0.000 0.444 40 L N 0.101 121.112 121.223 -0.353 0.000 2.079 40 L HA -0.203 4.142 4.340 0.008 0.000 0.210 40 L C 2.454 179.113 176.870 -0.353 0.000 1.081 40 L CA 1.594 56.151 54.840 -0.471 0.000 0.752 40 L CB -0.716 40.843 42.059 -0.832 0.000 0.896 40 L HN 0.435 nan 8.230 nan 0.000 0.433 41 N N -0.419 118.033 118.700 -0.413 0.000 2.270 41 N HA -0.123 4.622 4.740 0.008 0.000 0.181 41 N C 1.923 177.366 175.510 -0.112 0.000 1.016 41 N CA 1.155 54.073 53.050 -0.221 0.000 0.870 41 N CB -0.023 38.183 38.487 -0.469 0.000 0.979 41 N HN 0.359 nan 8.380 nan 0.000 0.431 42 M N 0.577 120.096 119.600 -0.136 0.000 2.067 42 M HA -0.099 4.386 4.480 0.008 0.000 0.260 42 M C 2.012 178.366 176.300 0.090 0.000 1.069 42 M CA 1.347 56.634 55.300 -0.021 0.000 1.117 42 M CB -0.210 32.384 32.600 -0.010 0.000 1.334 42 M HN 0.041 nan 8.290 nan 0.000 0.407 43 I N -0.541 120.039 120.570 0.017 0.000 2.208 43 I HA -0.354 3.821 4.170 0.008 0.000 0.245 43 I C 2.589 178.756 176.117 0.084 0.000 1.097 43 I CA 1.412 62.721 61.300 0.016 0.000 1.363 43 I CB -0.569 37.208 38.000 -0.372 0.000 1.051 43 I HN 0.337 nan 8.210 nan 0.000 0.413 44 R N 1.547 122.107 120.500 0.099 0.000 2.070 44 R HA -0.190 4.155 4.340 0.008 0.000 0.232 44 R C 2.012 178.356 176.300 0.074 0.000 1.138 44 R CA 1.876 58.056 56.100 0.133 0.000 0.936 44 R CB -0.251 30.189 30.300 0.233 0.000 0.839 44 R HN 0.361 nan 8.270 nan 0.000 0.429 45 E N -0.810 119.419 120.200 0.048 0.000 2.418 45 E HA -0.087 4.268 4.350 0.008 0.000 0.197 45 E C 1.059 177.643 176.600 -0.027 0.000 1.026 45 E CA 1.447 57.852 56.400 0.008 0.000 0.862 45 E CB 0.388 30.084 29.700 -0.008 0.000 0.799 45 E HN 0.654 nan 8.360 nan 0.000 0.518 46 T N -3.951 110.582 114.554 -0.036 0.000 3.028 46 T HA 0.086 4.441 4.350 0.008 0.000 0.262 46 T C 1.125 175.618 174.700 -0.344 0.000 0.916 46 T CA -0.322 61.653 62.100 -0.210 0.000 0.873 46 T CB -0.038 68.624 68.868 -0.343 0.000 1.232 46 T HN 0.061 nan 8.240 nan 0.000 0.529 47 Y N 1.223 121.539 120.300 0.027 0.000 2.664 47 Y HA 0.517 5.072 4.550 0.008 0.000 0.278 47 Y C 0.106 176.074 175.900 0.114 0.000 1.130 47 Y CA -0.372 57.777 58.100 0.082 0.000 1.260 47 Y CB 0.835 39.373 38.460 0.129 0.000 1.369 47 Y HN 0.271 nan 8.280 nan 0.000 0.499 48 D N 0.235 120.779 120.400 0.240 0.000 2.351 48 D HA 0.179 4.824 4.640 0.008 0.000 0.235 48 D C -2.708 173.664 176.300 0.119 0.000 1.331 48 D CA -1.721 52.397 54.000 0.197 0.000 0.959 48 D CB 1.304 42.301 40.800 0.329 0.000 1.432 48 D HN -0.120 nan 8.370 nan 0.000 0.544 49 P HA 0.049 nan 4.420 nan 0.000 0.258 49 P C 0.360 177.671 177.300 0.019 0.000 1.319 49 P CA 0.299 63.422 63.100 0.038 0.000 0.785 49 P CB 0.533 32.246 31.700 0.022 0.000 1.252 50 D N -0.427 120.002 120.400 0.049 0.000 2.216 50 D HA -0.054 4.591 4.640 0.008 0.000 0.208 50 D C 0.740 177.053 176.300 0.021 0.000 0.960 50 D CA -0.081 53.941 54.000 0.036 0.000 0.861 50 D CB -0.405 40.437 40.800 0.069 0.000 0.985 50 D HN -0.061 nan 8.370 nan 0.000 0.493 51 L N 1.780 123.041 121.223 0.064 0.000 2.628 51 L HA 0.097 4.441 4.340 0.008 0.000 0.274 51 L C -0.836 176.001 176.870 -0.056 0.000 1.209 51 L CA 0.431 55.324 54.840 0.088 0.000 0.930 51 L CB -0.071 42.106 42.059 0.197 0.000 1.183 51 L HN 0.002 nan 8.230 nan 0.000 0.492 52 N N 5.286 123.964 118.700 -0.037 0.000 2.456 52 N HA 0.711 5.456 4.740 0.008 0.000 0.288 52 N C -1.193 174.295 175.510 -0.037 0.000 1.059 52 N CA -0.034 52.918 53.050 -0.164 0.000 0.946 52 N CB 0.970 39.416 38.487 -0.068 0.000 1.150 52 N HN 0.437 nan 8.380 nan 0.000 0.479 53 F N -1.698 118.259 119.950 0.011 0.000 2.703 53 F HA 0.469 5.001 4.527 0.008 0.000 0.308 53 F C -1.573 174.170 175.800 -0.096 0.000 1.126 53 F CA -1.227 56.737 58.000 -0.060 0.000 0.959 53 F CB 1.257 40.231 39.000 -0.043 0.000 1.297 53 F HN 0.120 nan 8.300 nan 0.000 0.441 54 D N 2.407 122.817 120.400 0.016 0.000 2.381 54 D HA 0.463 5.108 4.640 0.008 0.000 0.235 54 D C -1.397 174.798 176.300 -0.174 0.000 1.068 54 D CA 0.189 54.171 54.000 -0.031 0.000 0.832 54 D CB 1.927 42.687 40.800 -0.066 0.000 1.101 54 D HN 0.296 nan 8.370 nan 0.000 0.515 55 F N 0.918 121.016 119.950 0.245 0.000 2.563 55 F HA 0.334 4.866 4.527 0.009 0.000 0.316 55 F C 0.835 176.701 175.800 0.109 0.000 1.076 55 F CA -0.727 57.389 58.000 0.194 0.000 0.921 55 F CB 2.036 41.263 39.000 0.378 0.000 1.209 55 F HN 0.075 nan 8.300 nan 0.000 0.462 56 V N -0.207 119.843 119.914 0.227 0.000 4.178 56 V HA -0.102 4.022 4.120 0.008 0.000 0.173 56 V C 1.589 177.696 176.094 0.023 0.000 1.265 56 V CA 0.715 63.078 62.300 0.105 0.000 1.269 56 V CB 0.425 32.279 31.823 0.051 0.000 1.466 56 V HN 0.945 nan 8.190 nan 0.000 0.573 57 C N 1.958 121.247 119.300 -0.019 0.000 2.464 57 C HA 0.160 4.625 4.460 0.008 0.000 0.278 57 C C 1.979 176.863 174.990 -0.177 0.000 1.375 57 C CA 0.557 59.532 59.018 -0.071 0.000 1.761 57 C CB -1.003 26.704 27.740 -0.054 0.000 1.944 57 C HN 0.873 nan 8.230 nan 0.000 0.509 58 R N 0.644 120.984 120.500 -0.267 0.000 3.826 58 R HA -0.211 4.134 4.340 0.008 0.000 0.295 58 R C 0.173 176.265 176.300 -0.347 0.000 1.200 58 R CA 1.535 57.282 56.100 -0.589 0.000 0.818 58 R CB -2.686 26.792 30.300 -1.369 0.000 1.216 58 R HN 1.213 nan 8.270 nan 0.000 0.513 59 A N -0.219 122.495 122.820 -0.177 0.000 2.594 59 A HA 0.660 4.985 4.320 0.008 0.000 0.292 59 A C 1.533 179.079 177.584 -0.063 0.000 1.026 59 A CA 0.219 52.190 52.037 -0.109 0.000 0.983 59 A CB 0.131 19.079 19.000 -0.087 0.000 1.233 59 A HN 1.503 nan 8.150 nan 0.000 0.519 60 G N -0.080 108.689 108.800 -0.051 0.000 2.258 60 G HA2 -0.299 3.666 3.960 0.008 0.000 0.274 60 G HA3 -0.299 3.666 3.960 0.008 0.000 0.274 60 G C 0.709 175.589 174.900 -0.034 0.000 1.021 60 G CA 1.072 46.154 45.100 -0.030 0.000 0.798 60 G HN 0.579 nan 8.290 nan 0.000 0.507 61 I N -0.624 119.923 120.570 -0.039 0.000 3.300 61 I HA -0.013 4.162 4.170 0.008 0.000 0.279 61 I C 2.840 178.928 176.117 -0.049 0.000 1.172 61 I CA 1.037 62.313 61.300 -0.039 0.000 1.431 61 I CB -0.079 37.902 38.000 -0.032 0.000 1.240 61 I HN 0.495 nan 8.210 nan 0.000 0.453 62 C N 0.274 119.545 119.300 -0.048 0.000 2.485 62 C HA 0.405 4.870 4.460 0.008 0.000 0.277 62 C C 1.789 176.727 174.990 -0.087 0.000 1.376 62 C CA 0.177 59.160 59.018 -0.059 0.000 1.759 62 C CB -0.761 26.954 27.740 -0.042 0.000 1.970 62 C HN 0.676 nan 8.230 nan 0.000 0.509 63 G N 1.005 109.758 108.800 -0.078 0.000 2.182 63 G HA2 -0.266 3.699 3.960 0.008 0.000 0.248 63 G HA3 -0.266 3.699 3.960 0.008 0.000 0.248 63 G C 0.842 175.672 174.900 -0.116 0.000 1.042 63 G CA 0.872 45.909 45.100 -0.104 0.000 0.775 63 G HN 0.845 nan 8.290 nan 0.000 0.501 64 S N -1.010 114.639 115.700 -0.084 0.000 2.421 64 S HA -0.009 4.466 4.470 0.008 0.000 0.224 64 S C 2.408 176.923 174.600 -0.143 0.000 1.035 64 S CA 1.879 60.022 58.200 -0.096 0.000 0.953 64 S CB -0.412 62.760 63.200 -0.045 0.000 0.810 64 S HN 1.450 nan 8.310 nan 0.000 0.497 65 C N 2.442 121.657 119.300 -0.141 0.000 2.454 65 C HA 0.650 5.115 4.460 0.008 0.000 0.321 65 C C 1.276 176.177 174.990 -0.149 0.000 1.299 65 C CA -1.181 57.680 59.018 -0.262 0.000 1.683 65 C CB -2.038 25.584 27.740 -0.196 0.000 1.772 65 C HN 0.457 nan 8.230 nan 0.000 0.596 66 G N 1.937 110.671 108.800 -0.110 0.000 2.365 66 G HA2 0.489 4.454 3.960 0.008 0.000 0.249 66 G HA3 0.489 4.454 3.960 0.008 0.000 0.249 66 G C -0.508 174.356 174.900 -0.060 0.000 1.288 66 G CA 0.131 45.194 45.100 -0.062 0.000 0.887 66 G HN 0.884 nan 8.290 nan 0.000 0.524 67 M N 1.411 121.000 119.600 -0.019 0.000 2.833 67 M HA 0.510 4.995 4.480 0.008 0.000 0.270 67 M C -0.980 175.332 176.300 0.020 0.000 1.209 67 M CA -1.164 54.132 55.300 -0.007 0.000 0.826 67 M CB 1.761 34.352 32.600 -0.015 0.000 1.657 67 M HN 0.167 nan 8.290 nan 0.000 0.492 68 M N 2.696 122.308 119.600 0.020 0.000 2.105 68 M HA 0.445 4.930 4.480 0.008 0.000 0.350 68 M C -1.093 175.232 176.300 0.042 0.000 1.308 68 M CA 0.063 55.382 55.300 0.031 0.000 1.108 68 M CB -0.236 32.375 32.600 0.019 0.000 1.622 68 M HN 0.608 nan 8.290 nan 0.000 0.468 69 I N 5.085 125.690 120.570 0.058 0.000 2.388 69 I HA 0.203 4.378 4.170 0.008 0.000 0.281 69 I C -0.116 176.053 176.117 0.087 0.000 1.046 69 I CA -0.437 60.898 61.300 0.057 0.000 1.187 69 I CB 0.451 38.513 38.000 0.103 0.000 1.351 69 I HN 0.658 nan 8.210 nan 0.000 0.472 70 N N 5.001 123.726 118.700 0.042 0.000 2.756 70 N HA -0.178 4.567 4.740 0.008 0.000 0.248 70 N C 0.870 176.422 175.510 0.069 0.000 1.062 70 N CA 1.331 54.418 53.050 0.060 0.000 0.696 70 N CB -1.068 37.505 38.487 0.142 0.000 0.946 70 N HN 1.089 nan 8.380 nan 0.000 0.548 71 G N -1.713 107.118 108.800 0.051 0.000 2.179 71 G HA2 -0.346 3.619 3.960 0.008 0.000 0.260 71 G HA3 -0.346 3.619 3.960 0.008 0.000 0.260 71 G C -0.077 174.850 174.900 0.045 0.000 0.977 71 G CA 0.455 45.581 45.100 0.043 0.000 0.641 71 G HN 0.395 nan 8.290 nan 0.000 0.533 72 R N 0.809 121.345 120.500 0.059 0.000 2.393 72 R HA 0.447 4.792 4.340 0.008 0.000 0.315 72 R C -2.678 173.655 176.300 0.054 0.000 0.952 72 R CA -2.450 53.683 56.100 0.055 0.000 0.842 72 R CB 1.704 32.043 30.300 0.064 0.000 1.163 72 R HN 0.182 nan 8.270 nan 0.000 0.450 73 P HA 0.053 nan 4.420 nan 0.000 0.271 73 P C -0.749 176.578 177.300 0.045 0.000 1.233 73 P CA 0.171 63.297 63.100 0.044 0.000 0.764 73 P CB 0.763 32.491 31.700 0.048 0.000 0.825 74 S N 2.796 118.524 115.700 0.046 0.000 2.588 74 S HA 0.459 4.934 4.470 0.008 0.000 0.269 74 S C -0.515 174.112 174.600 0.044 0.000 1.157 74 S CA -1.099 57.130 58.200 0.047 0.000 0.824 74 S CB 0.710 63.949 63.200 0.066 0.000 1.126 74 S HN 0.215 nan 8.310 nan 0.000 0.464 75 L N 2.182 123.431 121.223 0.043 0.000 2.369 75 L HA 0.415 4.760 4.340 0.008 0.000 0.279 75 L C 1.723 178.654 176.870 0.102 0.000 1.108 75 L CA -0.385 54.485 54.840 0.050 0.000 0.852 75 L CB 0.389 42.469 42.059 0.034 0.000 1.169 75 L HN 1.053 nan 8.230 nan 0.000 0.452 76 A N 3.478 126.381 122.820 0.139 0.000 1.892 76 A HA -0.239 4.085 4.320 0.008 0.000 0.218 76 A C 2.289 180.051 177.584 0.296 0.000 1.188 76 A CA 2.068 54.254 52.037 0.248 0.000 0.631 76 A CB -0.936 18.273 19.000 0.348 0.000 0.822 76 A HN 1.022 nan 8.150 nan 0.000 0.447 77 C N -1.731 117.777 119.300 0.346 0.000 2.409 77 C HA 0.095 4.560 4.460 0.008 0.000 0.284 77 C C 2.339 177.366 174.990 0.060 0.000 1.354 77 C CA 1.063 60.164 59.018 0.140 0.000 1.787 77 C CB -1.416 26.313 27.740 -0.019 0.000 1.900 77 C HN 0.554 nan 8.230 nan 0.000 0.520 78 R N 0.540 121.085 120.500 0.074 0.000 2.362 78 R HA 0.151 4.496 4.340 0.008 0.000 0.227 78 R C -0.216 176.123 176.300 0.066 0.000 0.905 78 R CA 0.071 56.198 56.100 0.046 0.000 1.067 78 R CB 0.199 30.515 30.300 0.027 0.000 1.078 78 R HN 0.484 nan 8.270 nan 0.000 0.516 79 T N 1.309 115.926 114.554 0.106 0.000 2.767 79 T HA 0.367 4.722 4.350 0.008 0.000 0.284 79 T C -0.332 174.463 174.700 0.157 0.000 0.973 79 T CA -0.344 61.841 62.100 0.142 0.000 0.996 79 T CB 1.463 70.450 68.868 0.198 0.000 0.927 79 T HN 0.057 nan 8.240 nan 0.000 0.456 80 L N 3.339 124.652 121.223 0.151 0.000 2.295 80 L HA 0.310 4.655 4.340 0.008 0.000 0.285 80 L C 2.111 179.142 176.870 0.268 0.000 1.035 80 L CA -0.755 54.171 54.840 0.142 0.000 0.806 80 L CB 1.403 43.500 42.059 0.064 0.000 1.214 80 L HN 0.831 nan 8.230 nan 0.000 0.426 81 T N -1.328 113.374 114.554 0.247 0.000 2.720 81 T HA -0.241 4.114 4.350 0.008 0.000 0.268 81 T C 1.688 176.592 174.700 0.340 0.000 1.037 81 T CA 1.289 63.591 62.100 0.337 0.000 1.144 81 T CB -0.157 68.790 68.868 0.131 0.000 0.864 81 T HN 0.618 nan 8.240 nan 0.000 0.444 82 K N 1.349 121.842 120.400 0.154 0.000 2.242 82 K HA -0.220 4.105 4.320 0.008 0.000 0.206 82 K C 0.861 177.474 176.600 0.022 0.000 1.045 82 K CA 1.924 58.258 56.287 0.078 0.000 0.930 82 K CB -0.435 32.087 32.500 0.037 0.000 0.726 82 K HN 0.358 nan 8.250 nan 0.000 0.462 83 D N -0.231 120.130 120.400 -0.067 0.000 2.324 83 D HA -0.010 4.635 4.640 0.008 0.000 0.235 83 D C -0.657 175.296 176.300 -0.579 0.000 1.095 83 D CA 0.518 54.316 54.000 -0.337 0.000 0.871 83 D CB -0.093 40.412 40.800 -0.492 0.000 0.906 83 D HN 0.105 nan 8.370 nan 0.000 0.522 84 F N 0.873 120.824 119.950 0.002 0.000 2.434 84 F HA 0.174 4.706 4.527 0.008 0.000 0.367 84 F C 0.739 176.538 175.800 -0.001 0.000 1.093 84 F CA -1.185 56.816 58.000 0.000 0.000 1.085 84 F CB 1.199 40.199 39.000 0.001 0.000 1.322 84 F HN -0.353 nan 8.300 nan 0.000 0.452 85 E N 2.378 122.633 120.200 0.093 0.000 1.842 85 E HA 0.141 4.496 4.350 0.008 0.000 0.278 85 E C -0.421 176.224 176.600 0.075 0.000 1.171 85 E CA 0.692 57.129 56.400 0.062 0.000 1.127 85 E CB -0.244 29.469 29.700 0.022 0.000 1.100 85 E HN 0.602 nan 8.360 nan 0.000 0.456 86 D N 1.607 122.060 120.400 0.088 0.000 1.490 86 D HA 0.027 4.672 4.640 0.008 0.000 0.826 86 D C 0.906 177.235 176.300 0.049 0.000 0.451 86 D CA 0.740 54.777 54.000 0.062 0.000 1.354 86 D CB -0.505 40.338 40.800 0.071 0.000 1.048 86 D HN 0.378 nan 8.370 nan 0.000 0.389 87 G N 1.042 109.886 108.800 0.073 0.000 2.168 87 G HA2 -0.258 3.707 3.960 0.008 0.000 0.263 87 G HA3 -0.258 3.707 3.960 0.008 0.000 0.263 87 G C 0.149 175.041 174.900 -0.014 0.000 0.977 87 G CA 0.653 45.774 45.100 0.036 0.000 0.659 87 G HN 0.416 nan 8.290 nan 0.000 0.533 88 V N 1.718 121.620 119.914 -0.020 0.000 2.313 88 V HA 0.573 4.698 4.120 0.008 0.000 0.278 88 V C 0.329 176.337 176.094 -0.144 0.000 1.017 88 V CA -0.563 61.697 62.300 -0.067 0.000 0.823 88 V CB 1.288 33.084 31.823 -0.044 0.000 1.010 88 V HN 0.317 nan 8.190 nan 0.000 0.443 89 I N 3.915 124.355 120.570 -0.216 0.000 2.362 89 I HA 0.419 4.594 4.170 0.008 0.000 0.289 89 I C 0.171 176.177 176.117 -0.186 0.000 0.994 89 I CA -0.168 60.925 61.300 -0.345 0.000 1.158 89 I CB 1.980 39.665 38.000 -0.526 0.000 1.315 89 I HN 0.406 nan 8.210 nan 0.000 0.451 90 T N 7.431 121.898 114.554 -0.145 0.000 2.771 90 T HA 0.584 4.939 4.350 0.008 0.000 0.281 90 T C -0.200 174.500 174.700 0.001 0.000 0.982 90 T CA -0.426 61.638 62.100 -0.060 0.000 0.978 90 T CB 0.852 69.669 68.868 -0.086 0.000 0.930 90 T HN 0.283 nan 8.240 nan 0.000 0.447 91 L N 4.624 125.896 121.223 0.082 0.000 2.313 91 L HA 0.636 4.981 4.340 0.008 0.000 0.283 91 L C -0.574 176.407 176.870 0.184 0.000 1.013 91 L CA -0.823 54.079 54.840 0.103 0.000 0.816 91 L CB 1.159 43.271 42.059 0.089 0.000 1.236 91 L HN 0.357 nan 8.230 nan 0.000 0.419 92 L N 4.350 125.638 121.223 0.109 0.000 2.354 92 L HA 0.641 4.986 4.340 0.008 0.000 0.264 92 L C -2.318 174.526 176.870 -0.044 0.000 1.008 92 L CA -1.977 52.882 54.840 0.031 0.000 0.819 92 L CB 2.768 44.816 42.059 -0.019 0.000 1.339 92 L HN 0.348 nan 8.230 nan 0.000 0.420 93 P HA 0.119 nan 4.420 nan 0.000 0.274 93 P C -0.632 176.624 177.300 -0.072 0.000 1.237 93 P CA -0.404 62.646 63.100 -0.083 0.000 0.793 93 P CB 0.863 32.505 31.700 -0.098 0.000 0.977 94 L N 3.392 124.612 121.223 -0.005 0.000 2.559 94 L HA 0.085 4.430 4.340 0.008 0.000 0.274 94 L C -1.304 175.611 176.870 0.075 0.000 1.205 94 L CA -1.235 53.641 54.840 0.061 0.000 0.907 94 L CB -0.363 41.780 42.059 0.140 0.000 1.153 94 L HN 0.316 nan 8.230 nan 0.000 0.490 95 P HA 0.127 nan 4.420 nan 0.000 0.277 95 P C 0.072 177.319 177.300 -0.088 0.000 1.271 95 P CA -0.004 63.070 63.100 -0.043 0.000 0.795 95 P CB 1.055 32.715 31.700 -0.067 0.000 1.101 96 A N -1.990 120.718 122.820 -0.186 0.000 2.952 96 A HA -0.184 4.141 4.320 0.008 0.000 0.252 96 A C -0.320 176.829 177.584 -0.726 0.000 1.323 96 A CA 0.927 52.709 52.037 -0.424 0.000 0.957 96 A CB -2.790 15.883 19.000 -0.544 0.000 1.130 96 A HN 0.362 nan 8.150 nan 0.000 0.799 97 F N -0.941 118.923 119.950 -0.144 0.000 2.588 97 F HA 0.534 5.066 4.527 0.008 0.000 0.310 97 F C 0.311 176.089 175.800 -0.036 0.000 1.082 97 F CA -0.760 57.172 58.000 -0.113 0.000 0.929 97 F CB 1.456 40.400 39.000 -0.094 0.000 1.254 97 F HN 0.157 nan 8.300 nan 0.000 0.455 98 K N 2.383 122.914 120.400 0.218 0.000 2.447 98 K HA 0.247 4.572 4.320 0.008 0.000 0.281 98 K C -0.765 175.914 176.600 0.132 0.000 1.031 98 K CA -0.393 55.980 56.287 0.142 0.000 1.019 98 K CB 0.439 33.018 32.500 0.132 0.000 0.918 98 K HN 0.584 nan 8.250 nan 0.000 0.476 99 L N 6.733 128.021 121.223 0.108 0.000 2.319 99 L HA 0.072 4.417 4.340 0.008 0.000 0.280 99 L C 0.817 177.732 176.870 0.074 0.000 1.099 99 L CA 0.152 55.053 54.840 0.101 0.000 0.828 99 L CB 0.638 42.779 42.059 0.138 0.000 1.150 99 L HN 0.706 nan 8.230 nan 0.000 0.442 100 I N 2.822 123.426 120.570 0.057 0.000 2.368 100 I HA 0.145 4.320 4.170 0.008 0.000 0.238 100 I C 0.646 176.768 176.117 0.008 0.000 1.076 100 I CA 0.758 62.074 61.300 0.025 0.000 1.397 100 I CB -0.765 37.244 38.000 0.016 0.000 1.141 100 I HN 0.664 nan 8.210 nan 0.000 0.430 101 K N 0.146 120.566 120.400 0.033 0.000 2.589 101 K HA 0.158 4.483 4.320 0.008 0.000 0.265 101 K C -0.912 175.750 176.600 0.104 0.000 0.935 101 K CA -0.416 55.891 56.287 0.034 0.000 0.850 101 K CB 1.697 34.186 32.500 -0.019 0.000 1.372 101 K HN 0.079 nan 8.250 nan 0.000 0.420 102 D N 0.962 121.466 120.400 0.174 0.000 4.207 102 D HA -0.311 4.334 4.640 0.008 0.000 0.160 102 D C 0.840 177.328 176.300 0.313 0.000 0.724 102 D CA 2.269 56.420 54.000 0.251 0.000 1.104 102 D CB -0.536 40.353 40.800 0.147 0.000 0.509 102 D HN 0.554 nan 8.370 nan 0.000 0.475 103 L N 0.046 121.398 121.223 0.216 0.000 2.628 103 L HA 0.204 4.549 4.340 0.008 0.000 0.229 103 L C 0.838 177.758 176.870 0.084 0.000 1.137 103 L CA 0.026 54.960 54.840 0.157 0.000 0.909 103 L CB 0.396 42.558 42.059 0.172 0.000 1.137 103 L HN 0.008 nan 8.230 nan 0.000 0.470 104 S N 1.031 116.777 115.700 0.077 0.000 2.422 104 S HA 0.534 5.009 4.470 0.008 0.000 0.308 104 S C -0.222 174.392 174.600 0.024 0.000 1.097 104 S CA -0.661 57.555 58.200 0.026 0.000 1.099 104 S CB 0.650 63.855 63.200 0.008 0.000 0.976 104 S HN 0.098 nan 8.310 nan 0.000 0.471 105 V N 1.906 121.816 119.914 -0.006 0.000 3.158 105 V HA 0.683 4.808 4.120 0.008 0.000 0.315 105 V C -0.515 175.571 176.094 -0.014 0.000 1.148 105 V CA -1.030 61.278 62.300 0.013 0.000 1.042 105 V CB 1.862 33.702 31.823 0.028 0.000 1.101 105 V HN 0.689 nan 8.190 nan 0.000 0.448 106 D N 1.101 121.529 120.400 0.046 0.000 2.485 106 D HA 0.319 4.964 4.640 0.008 0.000 0.221 106 D C 1.075 177.407 176.300 0.053 0.000 1.112 106 D CA 0.503 54.541 54.000 0.064 0.000 0.911 106 D CB 1.303 42.180 40.800 0.127 0.000 1.019 106 D HN 0.921 nan 8.370 nan 0.000 0.516 107 T N -0.604 113.867 114.554 -0.139 0.000 3.010 107 T HA 0.095 4.449 4.350 0.008 0.000 0.252 107 T C 2.002 176.881 174.700 0.298 0.000 1.047 107 T CA 0.616 62.571 62.100 -0.240 0.000 1.140 107 T CB -0.163 68.409 68.868 -0.492 0.000 0.885 107 T HN 0.221 nan 8.240 nan 0.000 0.464 108 G N 2.300 111.197 108.800 0.161 0.000 2.476 108 G HA2 -0.273 3.692 3.960 0.008 0.000 0.218 108 G HA3 -0.273 3.692 3.960 0.008 0.000 0.218 108 G C 1.691 176.742 174.900 0.251 0.000 1.164 108 G CA 0.895 46.109 45.100 0.190 0.000 0.768 108 G HN 0.487 nan 8.290 nan 0.000 0.560 109 N N -0.612 118.220 118.700 0.220 0.000 2.354 109 N HA -0.069 4.676 4.740 0.008 0.000 0.179 109 N C 1.735 177.377 175.510 0.221 0.000 1.021 109 N CA 0.825 53.986 53.050 0.186 0.000 0.887 109 N CB -0.271 38.301 38.487 0.142 0.000 0.974 109 N HN 0.632 nan 8.380 nan 0.000 0.437 110 W N 1.154 122.559 121.300 0.174 0.000 2.381 110 W HA -0.027 4.639 4.660 0.011 0.000 0.301 110 W C 1.665 178.210 176.519 0.044 0.000 1.205 110 W CA 0.953 58.372 57.345 0.124 0.000 1.285 110 W CB -0.546 29.065 29.460 0.251 0.000 1.133 110 W HN -0.130 nan 8.180 nan 0.000 0.521 111 F N 1.332 121.464 119.950 0.304 0.000 2.134 111 F HA -0.248 4.284 4.527 0.009 0.000 0.299 111 F C 2.219 177.964 175.800 -0.092 0.000 1.097 111 F CA 1.979 60.032 58.000 0.089 0.000 1.264 111 F CB -1.058 38.075 39.000 0.221 0.000 1.001 111 F HN -0.143 nan 8.300 nan 0.000 0.479 112 N N -0.016 118.770 118.700 0.143 0.000 2.223 112 N HA -0.108 4.637 4.740 0.008 0.000 0.185 112 N C 2.149 177.633 175.510 -0.043 0.000 1.016 112 N CA 1.235 54.325 53.050 0.068 0.000 0.863 112 N CB -0.964 37.569 38.487 0.076 0.000 0.983 112 N HN 0.326 nan 8.380 nan 0.000 0.429 113 G N 0.710 109.413 108.800 -0.162 0.000 2.402 113 G HA2 -0.203 3.762 3.960 0.008 0.000 0.216 113 G HA3 -0.203 3.762 3.960 0.008 0.000 0.216 113 G C 1.406 176.080 174.900 -0.376 0.000 1.162 113 G CA 0.451 45.401 45.100 -0.250 0.000 0.777 113 G HN 0.201 nan 8.290 nan 0.000 0.539 114 M N 1.279 120.488 119.600 -0.652 0.000 2.213 114 M HA -0.032 4.453 4.480 0.008 0.000 0.263 114 M C 2.354 178.468 176.300 -0.309 0.000 1.062 114 M CA 1.438 56.328 55.300 -0.682 0.000 1.105 114 M CB -0.514 31.392 32.600 -1.157 0.000 1.385 114 M HN 0.197 nan 8.290 nan 0.000 0.417 115 S N 0.617 116.223 115.700 -0.156 0.000 2.383 115 S HA -0.135 4.340 4.470 0.008 0.000 0.227 115 S C 1.757 176.327 174.600 -0.050 0.000 1.026 115 S CA 1.136 59.315 58.200 -0.035 0.000 0.981 115 S CB -0.158 63.100 63.200 0.097 0.000 0.818 115 S HN 0.586 nan 8.310 nan 0.000 0.472 116 Q N 0.630 120.435 119.800 0.008 0.000 2.083 116 Q HA -0.012 4.333 4.340 0.008 0.000 0.198 116 Q C 2.392 178.358 176.000 -0.057 0.000 0.969 116 Q CA 0.929 56.792 55.803 0.099 0.000 0.838 116 Q CB -0.128 28.677 28.738 0.112 0.000 0.900 116 Q HN 0.379 nan 8.270 nan 0.000 0.436 117 R N 0.544 120.969 120.500 -0.124 0.000 2.103 117 R HA -0.149 4.196 4.340 0.008 0.000 0.242 117 R C 1.812 178.003 176.300 -0.182 0.000 1.142 117 R CA 1.800 57.812 56.100 -0.146 0.000 0.960 117 R CB -0.096 30.090 30.300 -0.190 0.000 0.858 117 R HN 0.307 nan 8.270 nan 0.000 0.439 118 V N -1.947 117.828 119.914 -0.233 0.000 3.633 118 V HA 0.195 4.320 4.120 0.008 0.000 0.283 118 V C -0.112 175.705 176.094 -0.462 0.000 1.305 118 V CA 0.189 62.332 62.300 -0.261 0.000 1.153 118 V CB -0.441 31.266 31.823 -0.193 0.000 0.950 118 V HN 0.339 nan 8.190 nan 0.000 0.432 119 E N 0.756 120.570 120.200 -0.644 0.000 2.210 119 E HA -0.224 4.131 4.350 0.008 0.000 0.201 119 E C 0.496 176.047 176.600 -1.749 0.000 1.339 119 E CA 0.681 56.195 56.400 -1.477 0.000 0.699 119 E CB -1.312 27.869 29.700 -0.866 0.000 1.126 119 E HN 0.703 nan 8.360 nan 0.000 0.355 120 S N 1.079 116.112 115.700 -1.112 0.000 4.027 120 S HA 0.228 4.703 4.470 0.008 0.000 0.188 120 S C -0.723 173.630 174.600 -0.412 0.000 1.230 120 S CA 0.038 57.812 58.200 -0.711 0.000 0.920 120 S CB -0.511 62.639 63.200 -0.083 0.000 1.577 120 S HN 0.401 nan 8.310 nan 0.000 0.445 121 W N 1.347 122.260 121.300 -0.644 0.000 3.153 121 W HA 0.552 5.213 4.660 0.002 0.000 0.316 121 W C -1.563 174.934 176.519 -0.036 0.000 1.255 121 W CA -1.413 55.829 57.345 -0.172 0.000 1.192 121 W CB -0.196 29.230 29.460 -0.057 0.000 1.400 121 W HN -0.036 nan 8.180 nan 0.000 0.568 122 I N 3.130 124.009 120.570 0.515 0.000 2.668 122 I HA 0.020 4.195 4.170 0.008 0.000 0.285 122 I C 0.441 176.831 176.117 0.456 0.000 1.168 122 I CA 0.105 61.696 61.300 0.484 0.000 1.424 122 I CB -0.126 38.093 38.000 0.365 0.000 1.377 122 I HN 0.432 nan 8.210 nan 0.000 0.560 123 H N 6.726 125.904 119.070 0.180 0.000 2.623 123 H HA 0.695 5.254 4.556 0.006 0.000 0.299 123 H C -0.460 174.942 175.328 0.123 0.000 1.052 123 H CA -0.821 55.311 56.048 0.140 0.000 1.231 123 H CB 0.997 30.781 29.762 0.037 0.000 1.389 123 H HN 0.666 nan 8.280 nan 0.000 0.469 124 A N 2.777 125.713 122.820 0.192 0.000 2.449 124 A HA 0.195 4.520 4.320 0.008 0.000 0.302 124 A C 0.550 178.194 177.584 0.100 0.000 1.048 124 A CA -0.742 51.384 52.037 0.147 0.000 0.708 124 A CB 2.107 21.201 19.000 0.157 0.000 1.274 124 A HN 0.572 nan 8.150 nan 0.000 0.410 125 Q N 0.909 120.761 119.800 0.085 0.000 1.994 125 Q HA -0.080 4.265 4.340 0.008 0.000 0.198 125 Q C 0.316 176.352 176.000 0.059 0.000 0.976 125 Q CA 1.677 57.517 55.803 0.062 0.000 0.828 125 Q CB -0.285 28.485 28.738 0.054 0.000 0.894 125 Q HN 0.814 nan 8.270 nan 0.000 0.432 126 K N 1.315 121.758 120.400 0.071 0.000 2.211 126 K HA 0.388 4.713 4.320 0.008 0.000 0.275 126 K C -0.627 176.031 176.600 0.097 0.000 1.024 126 K CA -0.214 56.118 56.287 0.074 0.000 0.887 126 K CB 1.280 33.826 32.500 0.076 0.000 1.084 126 K HN -0.147 nan 8.250 nan 0.000 0.463 127 E N 2.810 123.058 120.200 0.080 0.000 2.217 127 E HA -0.015 4.340 4.350 0.008 0.000 0.279 127 E C -0.469 176.205 176.600 0.123 0.000 1.068 127 E CA -0.273 56.183 56.400 0.093 0.000 0.882 127 E CB 0.379 30.110 29.700 0.052 0.000 1.039 127 E HN 0.448 nan 8.360 nan 0.000 0.418 128 H N 2.146 121.246 119.070 0.050 0.000 2.822 128 H HA -0.044 4.517 4.556 0.008 0.000 0.373 128 H C -0.349 175.000 175.328 0.034 0.000 1.223 128 H CA 0.357 56.434 56.048 0.049 0.000 1.436 128 H CB 0.664 30.466 29.762 0.068 0.000 1.439 128 H HN 0.364 nan 8.280 nan 0.000 0.618 129 D N 2.784 122.926 120.400 -0.430 0.000 2.280 129 D HA 0.000 4.645 4.640 0.008 0.000 0.243 129 D C 1.314 177.518 176.300 -0.160 0.000 1.129 129 D CA -0.379 53.476 54.000 -0.242 0.000 0.848 129 D CB 0.359 41.010 40.800 -0.250 0.000 1.107 129 D HN 0.657 nan 8.370 nan 0.000 0.471 130 I N 1.389 121.935 120.570 -0.040 0.000 3.334 130 I HA -0.062 4.113 4.170 0.008 0.000 0.282 130 I C 1.026 177.143 176.117 -0.001 0.000 1.313 130 I CA 0.364 61.670 61.300 0.010 0.000 1.396 130 I CB -0.189 37.824 38.000 0.021 0.000 1.054 130 I HN 0.140 nan 8.210 nan 0.000 0.495 131 S N -0.649 115.034 115.700 -0.028 0.000 2.554 131 S HA 0.342 4.817 4.470 0.008 0.000 0.226 131 S C 0.431 175.018 174.600 -0.021 0.000 0.980 131 S CA -0.617 57.572 58.200 -0.018 0.000 0.939 131 S CB 0.064 63.251 63.200 -0.021 0.000 0.832 131 S HN 0.432 nan 8.310 nan 0.000 0.486 132 K N 0.793 121.170 120.400 -0.039 0.000 2.295 132 K HA 0.459 4.784 4.320 0.008 0.000 0.239 132 K C -0.531 176.096 176.600 0.045 0.000 0.991 132 K CA -1.051 55.220 56.287 -0.025 0.000 0.845 132 K CB 0.900 33.344 32.500 -0.093 0.000 1.197 132 K HN 0.062 nan 8.250 nan 0.000 0.441 133 L N 3.375 124.639 121.223 0.068 0.000 2.593 133 L HA -0.076 4.269 4.340 0.008 0.000 0.287 133 L C 0.946 177.937 176.870 0.202 0.000 1.243 133 L CA 0.916 55.817 54.840 0.102 0.000 0.890 133 L CB -0.159 41.948 42.059 0.080 0.000 1.134 133 L HN 0.767 nan 8.230 nan 0.000 0.502 134 E N 4.490 124.784 120.200 0.158 0.000 2.404 134 E HA 0.028 4.383 4.350 0.008 0.000 0.261 134 E C -0.396 176.252 176.600 0.080 0.000 1.074 134 E CA -0.418 56.075 56.400 0.155 0.000 0.917 134 E CB 0.607 30.363 29.700 0.092 0.000 0.965 134 E HN 0.488 nan 8.360 nan 0.000 0.433 135 E N 1.461 121.615 120.200 -0.076 0.000 2.392 135 E HA 0.078 4.433 4.350 0.008 0.000 0.264 135 E C -0.201 176.383 176.600 -0.027 0.000 1.024 135 E CA -0.027 56.313 56.400 -0.099 0.000 0.903 135 E CB 0.631 30.193 29.700 -0.230 0.000 0.963 135 E HN 0.255 nan 8.360 nan 0.000 0.432 136 R N 1.972 122.459 120.500 -0.022 0.000 2.438 136 R HA 0.331 4.676 4.340 0.008 0.000 0.287 136 R C -0.502 175.778 176.300 -0.033 0.000 1.077 136 R CA -0.247 55.846 56.100 -0.012 0.000 1.034 136 R CB 0.371 30.668 30.300 -0.005 0.000 0.993 136 R HN 0.311 nan 8.270 nan 0.000 0.459 137 I N 1.645 122.206 120.570 -0.016 0.000 2.608 137 I HA 0.106 4.280 4.170 0.008 0.000 0.295 137 I C -0.177 175.933 176.117 -0.011 0.000 1.049 137 I CA -0.698 60.587 61.300 -0.025 0.000 1.063 137 I CB 1.959 39.962 38.000 0.005 0.000 1.248 137 I HN 0.374 nan 8.210 nan 0.000 0.424 138 E N 7.216 127.407 120.200 -0.016 0.000 2.417 138 E HA 0.067 4.422 4.350 0.008 0.000 0.261 138 E C -1.613 174.983 176.600 -0.006 0.000 1.000 138 E CA -1.404 54.989 56.400 -0.011 0.000 0.919 138 E CB 0.349 30.041 29.700 -0.012 0.000 0.955 138 E HN 0.328 nan 8.360 nan 0.000 0.455 139 P HA -0.216 nan 4.420 nan 0.000 0.217 139 P C 0.535 177.829 177.300 -0.011 0.000 1.148 139 P CA 1.441 64.534 63.100 -0.012 0.000 0.834 139 P CB 0.472 32.162 31.700 -0.017 0.000 0.783 140 E N -0.145 120.049 120.200 -0.009 0.000 2.072 140 E HA -0.094 4.261 4.350 0.008 0.000 0.191 140 E C 2.219 178.817 176.600 -0.003 0.000 0.985 140 E CA 0.821 57.217 56.400 -0.007 0.000 0.801 140 E CB -1.220 28.475 29.700 -0.009 0.000 0.750 140 E HN 0.078 nan 8.360 nan 0.000 0.452 141 V N 1.197 121.109 119.914 -0.003 0.000 2.343 141 V HA -0.267 3.858 4.120 0.008 0.000 0.247 141 V C 2.261 178.365 176.094 0.017 0.000 1.051 141 V CA 1.808 64.108 62.300 -0.001 0.000 1.036 141 V CB -0.882 30.938 31.823 -0.006 0.000 0.654 141 V HN 0.370 nan 8.190 nan 0.000 0.451 142 A N -0.384 122.450 122.820 0.023 0.000 1.908 142 A HA -0.315 4.010 4.320 0.008 0.000 0.218 142 A C 2.185 179.805 177.584 0.059 0.000 1.181 142 A CA 2.246 54.309 52.037 0.043 0.000 0.627 142 A CB -0.588 18.427 19.000 0.025 0.000 0.818 142 A HN 0.530 nan 8.150 nan 0.000 0.445 143 Q N 0.111 119.931 119.800 0.034 0.000 2.084 143 Q HA -0.176 4.169 4.340 0.008 0.000 0.202 143 Q C 1.820 177.888 176.000 0.113 0.000 0.978 143 Q CA 2.304 58.143 55.803 0.060 0.000 0.844 143 Q CB -0.391 28.357 28.738 0.017 0.000 0.898 143 Q HN 0.767 nan 8.270 nan 0.000 0.426 144 E N -1.138 119.092 120.200 0.051 0.000 2.072 144 E HA -0.123 4.232 4.350 0.008 0.000 0.191 144 E C 1.950 178.552 176.600 0.005 0.000 0.985 144 E CA 1.320 57.730 56.400 0.016 0.000 0.801 144 E CB 0.052 29.737 29.700 -0.025 0.000 0.750 144 E HN 0.193 nan 8.360 nan 0.000 0.452 145 V N 1.121 121.043 119.914 0.014 0.000 2.407 145 V HA -0.243 3.882 4.120 0.008 0.000 0.248 145 V C 1.987 178.074 176.094 -0.012 0.000 1.055 145 V CA 1.659 63.942 62.300 -0.028 0.000 1.049 145 V CB -0.505 31.310 31.823 -0.014 0.000 0.662 145 V HN 0.257 nan 8.190 nan 0.000 0.455 146 F N 1.312 121.223 119.950 -0.066 0.000 2.095 146 F HA -0.218 4.314 4.527 0.008 0.000 0.298 146 F C 2.488 178.254 175.800 -0.057 0.000 1.104 146 F CA 2.343 60.309 58.000 -0.058 0.000 1.232 146 F CB -0.358 38.617 39.000 -0.041 0.000 0.987 146 F HN 0.207 nan 8.300 nan 0.000 0.475 147 E N 0.308 120.472 120.200 -0.059 0.000 2.097 147 E HA -0.245 4.110 4.350 0.008 0.000 0.196 147 E C 2.179 178.643 176.600 -0.227 0.000 1.000 147 E CA 1.924 58.236 56.400 -0.147 0.000 0.804 147 E CB -0.313 29.380 29.700 -0.011 0.000 0.740 147 E HN 0.550 nan 8.360 nan 0.000 0.454 148 L N -0.020 121.093 121.223 -0.183 0.000 2.270 148 L HA -0.035 4.310 4.340 0.008 0.000 0.210 148 L C 1.940 178.690 176.870 -0.199 0.000 1.104 148 L CA 0.565 55.307 54.840 -0.163 0.000 0.804 148 L CB -0.100 41.878 42.059 -0.135 0.000 0.937 148 L HN 0.061 nan 8.230 nan 0.000 0.450 149 D N 0.411 120.653 120.400 -0.265 0.000 2.363 149 D HA -0.076 4.569 4.640 0.008 0.000 0.226 149 D C 2.049 178.164 176.300 -0.307 0.000 1.020 149 D CA 0.463 54.309 54.000 -0.256 0.000 0.892 149 D CB 0.226 40.889 40.800 -0.229 0.000 0.900 149 D HN 0.090 nan 8.370 nan 0.000 0.531 150 R N -0.597 119.655 120.500 -0.412 0.000 2.276 150 R HA 0.071 4.416 4.340 0.008 0.000 0.203 150 R C 0.773 176.945 176.300 -0.212 0.000 1.017 150 R CA -0.099 55.761 56.100 -0.400 0.000 1.010 150 R CB -0.458 29.564 30.300 -0.464 0.000 0.900 150 R HN 0.182 nan 8.270 nan 0.000 0.469 151 C N 2.203 121.409 119.300 -0.155 0.000 2.538 151 C HA 0.000 4.465 4.460 0.008 0.000 0.408 151 C C 1.755 176.682 174.990 -0.105 0.000 1.421 151 C CA -0.311 58.652 59.018 -0.092 0.000 1.642 151 C CB -0.686 27.035 27.740 -0.031 0.000 2.553 151 C HN 0.586 nan 8.230 nan 0.000 0.604 152 I N 1.516 122.017 120.570 -0.115 0.000 3.889 152 I HA 0.326 4.501 4.170 0.008 0.000 0.332 152 I C 0.699 176.663 176.117 -0.256 0.000 1.493 152 I CA -0.169 61.042 61.300 -0.148 0.000 1.158 152 I CB -0.724 37.206 38.000 -0.116 0.000 1.117 152 I HN 0.792 nan 8.210 nan 0.000 0.411 153 E N 1.045 121.035 120.200 -0.349 0.000 2.165 153 E HA -0.276 4.079 4.350 0.008 0.000 0.203 153 E C 1.375 177.506 176.600 -0.782 0.000 1.335 153 E CA 0.557 56.393 56.400 -0.940 0.000 0.708 153 E CB -1.324 27.571 29.700 -1.342 0.000 1.105 153 E HN 0.939 nan 8.360 nan 0.000 0.346 154 C N -2.353 116.772 119.300 -0.292 0.000 2.468 154 C HA 0.323 4.788 4.460 0.008 0.000 0.277 154 C C 2.024 176.997 174.990 -0.029 0.000 1.400 154 C CA 0.262 59.188 59.018 -0.153 0.000 1.770 154 C CB -0.634 27.064 27.740 -0.071 0.000 1.905 154 C HN 0.913 nan 8.230 nan 0.000 0.519 155 G N -0.545 108.385 108.800 0.216 0.000 2.176 155 G HA2 -0.322 3.643 3.960 0.008 0.000 0.253 155 G HA3 -0.322 3.643 3.960 0.008 0.000 0.253 155 G C 0.732 175.807 174.900 0.291 0.000 0.979 155 G CA 0.429 45.796 45.100 0.445 0.000 0.641 155 G HN 0.603 nan 8.290 nan 0.000 0.530 156 C N 0.487 119.882 119.300 0.159 0.000 2.425 156 C HA -0.079 4.386 4.460 0.008 0.000 0.277 156 C C 3.233 178.284 174.990 0.102 0.000 1.280 156 C CA 1.770 60.853 59.018 0.108 0.000 1.744 156 C CB -1.576 26.200 27.740 0.060 0.000 1.989 156 C HN 1.094 nan 8.230 nan 0.000 0.491 157 C N -0.431 118.937 119.300 0.114 0.000 2.456 157 C HA 0.100 4.565 4.460 0.008 0.000 0.279 157 C C 2.218 177.242 174.990 0.057 0.000 1.427 157 C CA 0.229 59.299 59.018 0.087 0.000 1.778 157 C CB -1.655 26.144 27.740 0.098 0.000 1.842 157 C HN 0.481 nan 8.230 nan 0.000 0.531 158 I N 2.540 123.133 120.570 0.037 0.000 2.277 158 I HA 0.066 4.241 4.170 0.008 0.000 0.243 158 I C 2.893 178.923 176.117 -0.144 0.000 1.094 158 I CA 1.697 62.908 61.300 -0.147 0.000 1.393 158 I CB -0.902 36.831 38.000 -0.444 0.000 1.078 158 I HN 0.286 nan 8.210 nan 0.000 0.417 159 A N 0.136 122.939 122.820 -0.028 0.000 2.067 159 A HA 0.058 4.383 4.320 0.008 0.000 0.219 159 A C 2.389 179.966 177.584 -0.012 0.000 1.158 159 A CA 1.475 53.499 52.037 -0.023 0.000 0.661 159 A CB -0.792 18.264 19.000 0.092 0.000 0.801 159 A HN 0.369 nan 8.150 nan 0.000 0.452 160 A N -1.569 121.259 122.820 0.013 0.000 2.072 160 A HA 0.064 4.389 4.320 0.008 0.000 0.216 160 A C 1.337 178.929 177.584 0.013 0.000 1.156 160 A CA 0.727 52.776 52.037 0.020 0.000 0.701 160 A CB -0.901 18.121 19.000 0.037 0.000 0.816 160 A HN 0.608 nan 8.150 nan 0.000 0.458 161 C N 1.393 120.700 119.300 0.012 0.000 2.492 161 C HA 0.459 4.924 4.460 0.008 0.000 0.362 161 C C 2.088 177.073 174.990 -0.008 0.000 1.207 161 C CA -0.379 58.655 59.018 0.026 0.000 1.626 161 C CB -1.202 26.591 27.740 0.088 0.000 2.239 161 C HN 0.579 nan 8.230 nan 0.000 0.547 162 G N 4.507 113.296 108.800 -0.019 0.000 2.469 162 G HA2 -0.207 3.758 3.960 0.008 0.000 0.220 162 G HA3 -0.207 3.758 3.960 0.008 0.000 0.220 162 G C 1.522 176.386 174.900 -0.061 0.000 1.136 162 G CA 1.631 46.708 45.100 -0.038 0.000 0.759 162 G HN 0.706 nan 8.290 nan 0.000 0.562 163 T N 1.103 115.602 114.554 -0.092 0.000 2.607 163 T HA -0.190 4.165 4.350 0.008 0.000 0.267 163 T C 2.325 176.959 174.700 -0.111 0.000 1.049 163 T CA 1.992 63.984 62.100 -0.179 0.000 1.162 163 T CB -0.218 68.399 68.868 -0.418 0.000 0.863 163 T HN 0.513 nan 8.240 nan 0.000 0.424 164 K N 1.392 121.802 120.400 0.016 0.000 2.147 164 K HA -0.025 4.300 4.320 0.008 0.000 0.205 164 K C 1.992 178.565 176.600 -0.045 0.000 1.049 164 K CA 1.226 57.570 56.287 0.095 0.000 0.936 164 K CB -0.699 31.878 32.500 0.128 0.000 0.722 164 K HN 0.257 nan 8.250 nan 0.000 0.446 165 I N 0.670 121.198 120.570 -0.069 0.000 2.286 165 I HA -0.212 3.963 4.170 0.008 0.000 0.248 165 I C 2.231 178.311 176.117 -0.062 0.000 1.115 165 I CA 1.533 62.782 61.300 -0.085 0.000 1.392 165 I CB -0.719 37.239 38.000 -0.069 0.000 1.065 165 I HN 0.341 nan 8.210 nan 0.000 0.418 166 M N -0.263 119.305 119.600 -0.053 0.000 2.287 166 M HA -0.018 4.467 4.480 0.008 0.000 0.266 166 M C 0.381 176.662 176.300 -0.032 0.000 1.079 166 M CA 1.050 56.323 55.300 -0.044 0.000 1.146 166 M CB 0.102 32.671 32.600 -0.051 0.000 1.374 166 M HN 0.013 nan 8.290 nan 0.000 0.435 167 R N 1.441 121.925 120.500 -0.026 0.000 2.352 167 R HA 0.129 4.474 4.340 0.008 0.000 0.304 167 R C 0.416 176.748 176.300 0.053 0.000 1.104 167 R CA -0.105 55.999 56.100 0.007 0.000 0.991 167 R CB 0.540 30.834 30.300 -0.009 0.000 1.140 167 R HN 0.305 nan 8.270 nan 0.000 0.540 168 E N 1.889 122.109 120.200 0.032 0.000 2.333 168 E HA -0.197 4.158 4.350 0.008 0.000 0.198 168 E C -0.047 176.611 176.600 0.097 0.000 1.007 168 E CA 1.120 57.540 56.400 0.034 0.000 0.845 168 E CB 0.221 29.925 29.700 0.006 0.000 0.766 168 E HN 0.413 nan 8.360 nan 0.000 0.507 169 D N 0.380 120.847 120.400 0.112 0.000 2.340 169 D HA -0.015 4.630 4.640 0.008 0.000 0.220 169 D C -0.137 176.264 176.300 0.168 0.000 1.039 169 D CA 0.039 54.110 54.000 0.118 0.000 0.866 169 D CB -0.232 40.617 40.800 0.082 0.000 0.913 169 D HN 0.151 nan 8.370 nan 0.000 0.523 170 F N 1.794 121.761 119.950 0.029 0.000 2.578 170 F HA -0.047 4.485 4.527 0.007 0.000 0.381 170 F C 1.388 177.236 175.800 0.080 0.000 1.069 170 F CA -0.387 57.627 58.000 0.025 0.000 1.231 170 F CB 0.942 39.939 39.000 -0.005 0.000 1.086 170 F HN -0.289 nan 8.300 nan 0.000 0.564 171 V N 6.749 126.387 119.914 -0.460 0.000 2.720 171 V HA 0.050 4.175 4.120 0.008 0.000 0.256 171 V C 1.203 176.991 176.094 -0.510 0.000 1.082 171 V CA 1.586 63.647 62.300 -0.399 0.000 1.101 171 V CB -1.329 30.300 31.823 -0.324 0.000 0.693 171 V HN 1.420 nan 8.190 nan 0.000 0.479 172 G N -2.067 105.897 108.800 -1.395 0.000 2.781 172 G HA2 0.041 4.006 3.960 0.008 0.000 0.683 172 G HA3 0.041 4.006 3.960 0.008 0.000 0.683 172 G C 0.514 175.212 174.900 -0.337 0.000 1.390 172 G CA -0.266 44.369 45.100 -0.775 0.000 0.850 172 G HN 1.141 nan 8.290 nan 0.000 0.557 173 A N 0.507 123.289 122.820 -0.064 0.000 1.865 173 A HA 0.242 4.567 4.320 0.008 0.000 0.217 173 A C 3.074 180.687 177.584 0.048 0.000 1.191 173 A CA 3.849 55.908 52.037 0.037 0.000 0.623 173 A CB -1.133 17.923 19.000 0.094 0.000 0.826 173 A HN 2.594 nan 8.150 nan 0.000 0.444 174 A N -0.695 122.191 122.820 0.111 0.000 1.948 174 A HA 0.024 4.349 4.320 0.008 0.000 0.220 174 A C 2.395 180.057 177.584 0.130 0.000 1.177 174 A CA 2.205 54.358 52.037 0.194 0.000 0.636 174 A CB -1.397 17.857 19.000 0.423 0.000 0.815 174 A HN 0.811 nan 8.150 nan 0.000 0.449 175 G N -0.438 108.394 108.800 0.054 0.000 2.402 175 G HA2 -0.085 3.880 3.960 0.008 0.000 0.216 175 G HA3 -0.085 3.880 3.960 0.008 0.000 0.216 175 G C 1.550 176.418 174.900 -0.052 0.000 1.162 175 G CA 0.918 45.997 45.100 -0.035 0.000 0.777 175 G HN 0.440 nan 8.290 nan 0.000 0.539 176 L N 0.614 121.796 121.223 -0.068 0.000 2.017 176 L HA -0.114 4.231 4.340 0.008 0.000 0.208 176 L C 2.730 179.588 176.870 -0.020 0.000 1.073 176 L CA 1.293 56.098 54.840 -0.058 0.000 0.745 176 L CB -0.541 41.495 42.059 -0.040 0.000 0.894 176 L HN 0.295 nan 8.230 nan 0.000 0.432 177 N N 0.593 119.299 118.700 0.010 0.000 2.149 177 N HA -0.261 4.484 4.740 0.008 0.000 0.188 177 N C 2.082 177.599 175.510 0.012 0.000 1.019 177 N CA 1.276 54.334 53.050 0.013 0.000 0.857 177 N CB 0.091 38.595 38.487 0.029 0.000 0.997 177 N HN 0.106 nan 8.380 nan 0.000 0.426 178 R N 0.994 121.522 120.500 0.047 0.000 2.096 178 R HA -0.020 4.325 4.340 0.008 0.000 0.235 178 R C 2.195 178.593 176.300 0.163 0.000 1.127 178 R CA 1.002 57.170 56.100 0.112 0.000 0.968 178 R CB -0.798 29.584 30.300 0.137 0.000 0.861 178 R HN 0.095 nan 8.270 nan 0.000 0.440 179 V N -0.483 119.461 119.914 0.049 0.000 2.237 179 V HA -0.240 3.885 4.120 0.008 0.000 0.245 179 V C 2.307 178.327 176.094 -0.124 0.000 1.046 179 V CA 1.952 64.232 62.300 -0.033 0.000 1.007 179 V CB -0.533 31.210 31.823 -0.133 0.000 0.638 179 V HN 0.161 nan 8.190 nan 0.000 0.445 180 V N 0.506 120.358 119.914 -0.105 0.000 2.392 180 V HA -0.286 3.839 4.120 0.008 0.000 0.249 180 V C 2.635 178.668 176.094 -0.101 0.000 1.059 180 V CA 2.253 64.498 62.300 -0.092 0.000 1.051 180 V CB -0.982 30.825 31.823 -0.027 0.000 0.658 180 V HN 0.512 nan 8.190 nan 0.000 0.455 181 R N -0.496 119.943 120.500 -0.101 0.000 2.127 181 R HA -0.174 4.171 4.340 0.008 0.000 0.238 181 R C 2.083 178.191 176.300 -0.320 0.000 1.134 181 R CA 2.002 57.969 56.100 -0.221 0.000 0.975 181 R CB -0.308 29.819 30.300 -0.288 0.000 0.865 181 R HN 0.500 nan 8.270 nan 0.000 0.447 182 F N -0.373 119.551 119.950 -0.044 0.000 2.530 182 F HA 0.106 4.640 4.527 0.012 0.000 0.292 182 F C 2.432 178.259 175.800 0.045 0.000 1.109 182 F CA 0.422 58.439 58.000 0.028 0.000 1.450 182 F CB -0.302 38.734 39.000 0.061 0.000 1.114 182 F HN -0.064 nan 8.300 nan 0.000 0.560 183 M N 0.774 120.384 119.600 0.016 0.000 2.080 183 M HA -0.182 4.303 4.480 0.008 0.000 0.260 183 M C 1.959 178.295 176.300 0.060 0.000 1.068 183 M CA 1.909 57.169 55.300 -0.067 0.000 1.109 183 M CB -0.341 32.081 32.600 -0.297 0.000 1.342 183 M HN 0.283 nan 8.290 nan 0.000 0.405 184 I N -2.231 118.341 120.570 0.003 0.000 3.646 184 I HA 0.105 4.280 4.170 0.008 0.000 0.301 184 I C -0.037 176.087 176.117 0.012 0.000 1.276 184 I CA -0.046 61.251 61.300 -0.006 0.000 1.254 184 I CB -0.470 37.484 38.000 -0.077 0.000 1.020 184 I HN 0.022 nan 8.210 nan 0.000 0.473 185 D N 2.477 122.907 120.400 0.050 0.000 2.359 185 D HA 0.253 4.898 4.640 0.008 0.000 0.230 185 D C -1.665 174.701 176.300 0.110 0.000 1.118 185 D CA -2.199 51.852 54.000 0.084 0.000 0.844 185 D CB 2.013 42.869 40.800 0.094 0.000 1.059 185 D HN -0.039 nan 8.370 nan 0.000 0.493 186 P HA -0.153 nan 4.420 nan 0.000 0.217 186 P C 0.628 177.900 177.300 -0.048 0.000 1.148 186 P CA 1.319 64.388 63.100 -0.050 0.000 0.828 186 P CB 0.176 31.778 31.700 -0.164 0.000 0.783 187 H N -1.974 117.138 119.070 0.070 0.000 2.456 187 H HA -0.040 4.521 4.556 0.008 0.000 0.296 187 H C 0.929 176.339 175.328 0.138 0.000 1.079 187 H CA 0.880 56.981 56.048 0.088 0.000 1.322 187 H CB -0.468 29.351 29.762 0.095 0.000 1.388 187 H HN 0.159 nan 8.280 nan 0.000 0.538 188 D N 0.783 121.354 120.400 0.285 0.000 2.277 188 D HA -0.009 4.636 4.640 0.008 0.000 0.249 188 D C 0.109 176.519 176.300 0.184 0.000 1.134 188 D CA -0.031 54.133 54.000 0.274 0.000 0.863 188 D CB 0.939 41.953 40.800 0.358 0.000 1.143 188 D HN 0.454 nan 8.370 nan 0.000 0.458 189 E N 2.373 122.662 120.200 0.149 0.000 2.479 189 E HA 0.052 4.407 4.350 0.008 0.000 0.193 189 E C 0.220 176.843 176.600 0.039 0.000 1.049 189 E CA -0.120 56.337 56.400 0.094 0.000 0.870 189 E CB 0.616 30.370 29.700 0.090 0.000 0.944 189 E HN 0.199 nan 8.360 nan 0.000 0.492 190 R N 1.653 122.134 120.500 -0.031 0.000 2.643 190 R HA 0.092 4.437 4.340 0.008 0.000 0.270 190 R C 0.660 176.904 176.300 -0.093 0.000 1.061 190 R CA 0.351 56.317 56.100 -0.222 0.000 1.107 190 R CB 0.539 30.404 30.300 -0.725 0.000 0.999 190 R HN 0.068 nan 8.270 nan 0.000 0.460 191 T N -2.042 112.451 114.554 -0.103 0.000 2.910 191 T HA 0.153 4.508 4.350 0.008 0.000 0.279 191 T C 0.570 175.338 174.700 0.112 0.000 0.989 191 T CA -0.976 61.147 62.100 0.039 0.000 0.968 191 T CB 0.965 69.847 68.868 0.022 0.000 1.135 191 T HN 0.357 nan 8.240 nan 0.000 0.562 192 D N 0.471 120.976 120.400 0.175 0.000 2.144 192 D HA -0.109 4.536 4.640 0.008 0.000 0.199 192 D C 2.183 178.595 176.300 0.188 0.000 0.984 192 D CA 1.209 55.345 54.000 0.226 0.000 0.834 192 D CB -0.076 40.801 40.800 0.128 0.000 0.955 192 D HN 0.739 nan 8.370 nan 0.000 0.465 193 E N 1.075 121.334 120.200 0.098 0.000 2.110 193 E HA -0.173 4.182 4.350 0.008 0.000 0.193 193 E C 1.362 178.013 176.600 0.085 0.000 0.988 193 E CA 0.798 57.252 56.400 0.089 0.000 0.804 193 E CB -0.382 29.332 29.700 0.024 0.000 0.745 193 E HN 0.364 nan 8.360 nan 0.000 0.458 194 D N 0.667 121.048 120.400 -0.031 0.000 2.097 194 D HA -0.143 4.502 4.640 0.008 0.000 0.195 194 D C 1.937 178.129 176.300 -0.180 0.000 0.989 194 D CA 1.107 55.008 54.000 -0.165 0.000 0.827 194 D CB -0.365 40.216 40.800 -0.365 0.000 0.966 194 D HN 0.270 nan 8.370 nan 0.000 0.456 195 Y N -0.360 119.934 120.300 -0.010 0.000 2.352 195 Y HA -0.162 4.395 4.550 0.011 0.000 0.292 195 Y C 2.214 178.099 175.900 -0.025 0.000 1.136 195 Y CA 0.397 58.470 58.100 -0.046 0.000 1.227 195 Y CB -0.705 37.731 38.460 -0.040 0.000 0.991 195 Y HN 0.075 nan 8.280 nan 0.000 0.545 196 Y N 1.333 121.689 120.300 0.093 0.000 2.224 196 Y HA -0.201 4.351 4.550 0.004 0.000 0.289 196 Y C 1.995 177.921 175.900 0.044 0.000 1.146 196 Y CA 1.524 59.665 58.100 0.068 0.000 1.182 196 Y CB -0.018 38.486 38.460 0.074 0.000 0.983 196 Y HN 0.009 nan 8.280 nan 0.000 0.524 197 E N 0.106 120.380 120.200 0.123 0.000 2.409 197 E HA -0.111 4.244 4.350 0.008 0.000 0.198 197 E C 1.951 178.524 176.600 -0.046 0.000 1.024 197 E CA 0.791 57.222 56.400 0.051 0.000 0.861 197 E CB -0.019 29.712 29.700 0.051 0.000 0.788 197 E HN 0.570 nan 8.360 nan 0.000 0.521 198 L N -0.328 120.850 121.223 -0.075 0.000 2.265 198 L HA 0.040 4.385 4.340 0.008 0.000 0.195 198 L C 1.628 178.421 176.870 -0.129 0.000 1.083 198 L CA 0.507 55.291 54.840 -0.093 0.000 0.798 198 L CB -0.121 41.890 42.059 -0.079 0.000 0.989 198 L HN 0.105 nan 8.230 nan 0.000 0.472 199 I N -2.718 117.753 120.570 -0.164 0.000 3.936 199 I HA 0.321 4.496 4.170 0.008 0.000 0.330 199 I C 1.069 176.977 176.117 -0.349 0.000 1.509 199 I CA -0.409 60.765 61.300 -0.211 0.000 1.126 199 I CB -0.365 37.523 38.000 -0.186 0.000 1.115 199 I HN -0.041 nan 8.210 nan 0.000 0.424 200 G N 1.807 110.296 108.800 -0.519 0.000 3.455 200 G HA2 0.440 4.405 3.960 0.008 0.000 0.250 200 G HA3 0.440 4.405 3.960 0.008 0.000 0.250 200 G C -0.556 174.164 174.900 -0.301 0.000 1.071 200 G CA 0.101 44.684 45.100 -0.862 0.000 1.812 200 G HN 0.578 nan 8.290 nan 0.000 0.643 201 D N -2.429 117.963 120.400 -0.013 0.000 2.759 201 D HA 0.161 4.806 4.640 0.008 0.000 0.321 201 D C 0.183 176.636 176.300 0.255 0.000 1.267 201 D CA -0.753 53.356 54.000 0.182 0.000 0.933 201 D CB 0.263 41.097 40.800 0.056 0.000 1.431 201 D HN -0.161 nan 8.370 nan 0.000 0.504 202 D N -0.682 119.834 120.400 0.193 0.000 2.310 202 D HA -0.062 4.583 4.640 0.008 0.000 0.212 202 D C 0.318 176.709 176.300 0.152 0.000 0.965 202 D CA 0.837 54.938 54.000 0.168 0.000 0.879 202 D CB 0.057 40.917 40.800 0.101 0.000 0.921 202 D HN 0.360 nan 8.370 nan 0.000 0.510 203 D N -0.048 120.436 120.400 0.140 0.000 2.350 203 D HA 0.061 4.706 4.640 0.008 0.000 0.213 203 D C 1.430 177.856 176.300 0.210 0.000 1.031 203 D CA 0.203 54.313 54.000 0.183 0.000 0.861 203 D CB 0.706 41.566 40.800 0.101 0.000 0.926 203 D HN 0.126 nan 8.370 nan 0.000 0.520 204 G N 0.462 109.331 108.800 0.115 0.000 3.022 204 G HA2 0.111 4.076 3.960 0.008 0.000 0.157 204 G HA3 0.111 4.076 3.960 0.008 0.000 0.157 204 G C 1.123 176.051 174.900 0.045 0.000 1.468 204 G CA -0.052 45.048 45.100 -0.000 0.000 1.058 204 G HN 0.037 nan 8.290 nan 0.000 0.581 205 V N -0.241 119.540 119.914 -0.222 0.000 2.469 205 V HA -0.084 4.041 4.120 0.008 0.000 0.251 205 V C 2.444 178.400 176.094 -0.231 0.000 1.064 205 V CA 1.771 63.909 62.300 -0.270 0.000 1.066 205 V CB -0.668 30.852 31.823 -0.505 0.000 0.667 205 V HN 0.412 nan 8.190 nan 0.000 0.461 206 F N 0.909 120.897 119.950 0.064 0.000 2.802 206 F HA 0.255 4.786 4.527 0.005 0.000 0.300 206 F C 2.125 177.930 175.800 0.008 0.000 1.168 206 F CA 0.637 58.657 58.000 0.033 0.000 1.433 206 F CB -1.063 37.950 39.000 0.021 0.000 1.115 206 F HN 0.240 nan 8.300 nan 0.000 0.582 207 G N -1.397 107.487 108.800 0.139 0.000 2.777 207 G HA2 -0.101 3.863 3.960 0.008 0.000 0.211 207 G HA3 -0.101 3.863 3.960 0.008 0.000 0.211 207 G C 0.385 175.061 174.900 -0.374 0.000 1.149 207 G CA -0.001 45.063 45.100 -0.060 0.000 0.785 207 G HN 0.345 nan 8.290 nan 0.000 0.536 208 C N 1.430 120.639 119.300 -0.152 0.000 2.632 208 C HA 0.470 4.935 4.460 0.008 0.000 0.415 208 C C 1.631 176.552 174.990 -0.115 0.000 1.332 208 C CA -0.276 58.648 59.018 -0.156 0.000 1.874 208 C CB -0.470 27.344 27.740 0.124 0.000 2.596 208 C HN 0.465 nan 8.230 nan 0.000 0.590 209 M N 3.948 123.459 119.600 -0.148 0.000 2.419 209 M HA 0.081 4.566 4.480 0.008 0.000 0.252 209 M C 1.043 177.320 176.300 -0.038 0.000 1.143 209 M CA 0.151 55.400 55.300 -0.085 0.000 0.985 209 M CB -0.387 32.148 32.600 -0.109 0.000 1.489 209 M HN 0.888 nan 8.290 nan 0.000 0.484 210 T N 1.122 115.667 114.554 -0.014 0.000 3.946 210 T HA -0.158 4.197 4.350 0.008 0.000 0.356 210 T C 0.857 175.558 174.700 0.002 0.000 0.758 210 T CA 0.376 62.480 62.100 0.006 0.000 1.911 210 T CB -1.994 66.877 68.868 0.005 0.000 1.835 210 T HN 0.472 nan 8.240 nan 0.000 0.807 211 L N -0.363 120.861 121.223 0.001 0.000 2.201 211 L HA 0.087 4.432 4.340 0.008 0.000 0.212 211 L C 2.047 178.931 176.870 0.023 0.000 1.105 211 L CA 1.281 56.124 54.840 0.004 0.000 0.775 211 L CB -0.246 41.812 42.059 -0.001 0.000 0.913 211 L HN 0.537 nan 8.230 nan 0.000 0.440 212 L N -1.678 119.570 121.223 0.042 0.000 4.813 212 L HA -0.362 3.983 4.340 0.008 0.000 0.434 212 L C 1.923 178.849 176.870 0.093 0.000 1.106 212 L CA 0.250 55.130 54.840 0.067 0.000 0.991 212 L CB -1.579 40.498 42.059 0.031 0.000 2.005 212 L HN 0.351 nan 8.230 nan 0.000 0.817 213 A N -0.083 122.778 122.820 0.068 0.000 1.978 213 A HA -0.246 4.079 4.320 0.008 0.000 0.220 213 A C 2.359 179.988 177.584 0.076 0.000 1.170 213 A CA 1.947 54.021 52.037 0.063 0.000 0.636 213 A CB -0.775 18.250 19.000 0.042 0.000 0.810 213 A HN 0.831 nan 8.150 nan 0.000 0.448 214 C N -1.839 117.515 119.300 0.091 0.000 2.413 214 C HA -0.159 4.306 4.460 0.008 0.000 0.277 214 C C 2.556 177.601 174.990 0.091 0.000 1.228 214 C CA 1.446 60.519 59.018 0.091 0.000 1.731 214 C CB -1.805 26.000 27.740 0.108 0.000 2.042 214 C HN 0.748 nan 8.230 nan 0.000 0.468 215 H N 1.430 120.520 119.070 0.035 0.000 2.421 215 H HA -0.066 4.494 4.556 0.008 0.000 0.298 215 H C 1.459 176.799 175.328 0.021 0.000 1.087 215 H CA 2.103 58.167 56.048 0.026 0.000 1.330 215 H CB -0.298 29.477 29.762 0.023 0.000 1.388 215 H HN 0.501 nan 8.280 nan 0.000 0.526 216 D N -0.429 120.033 120.400 0.104 0.000 2.349 216 D HA -0.046 4.598 4.640 0.008 0.000 0.215 216 D C 1.669 177.974 176.300 0.008 0.000 1.016 216 D CA 0.967 55.000 54.000 0.055 0.000 0.870 216 D CB 0.589 41.438 40.800 0.083 0.000 0.917 216 D HN 0.495 nan 8.370 nan 0.000 0.524 217 V N -2.220 117.696 119.914 0.004 0.000 3.604 217 V HA 0.229 4.354 4.120 0.008 0.000 0.277 217 V C 0.995 177.082 176.094 -0.012 0.000 1.399 217 V CA -0.650 61.653 62.300 0.005 0.000 1.034 217 V CB -0.320 31.519 31.823 0.026 0.000 0.824 217 V HN 0.051 nan 8.190 nan 0.000 0.439 218 C N 5.668 124.945 119.300 -0.039 0.000 2.616 218 C HA 0.296 4.761 4.460 0.008 0.000 0.402 218 C C 0.318 175.275 174.990 -0.056 0.000 1.436 218 C CA -0.317 58.673 59.018 -0.046 0.000 1.521 218 C CB 0.222 27.914 27.740 -0.080 0.000 2.413 218 C HN 0.582 nan 8.230 nan 0.000 0.617 219 P HA -0.087 nan 4.420 nan 0.000 0.231 219 P C 0.578 177.852 177.300 -0.043 0.000 1.158 219 P CA 1.388 64.469 63.100 -0.032 0.000 0.763 219 P CB 0.024 31.713 31.700 -0.019 0.000 0.805 220 K N -0.450 119.916 120.400 -0.057 0.000 2.387 220 K HA 0.129 4.454 4.320 0.008 0.000 0.203 220 K C 0.229 176.783 176.600 -0.076 0.000 1.030 220 K CA -0.378 55.870 56.287 -0.064 0.000 1.099 220 K CB -0.130 32.324 32.500 -0.076 0.000 0.863 220 K HN 0.056 nan 8.250 nan 0.000 0.529 221 N N 1.681 120.323 118.700 -0.098 0.000 2.705 221 N HA -0.211 4.534 4.740 0.008 0.000 0.255 221 N C -0.643 174.789 175.510 -0.130 0.000 1.008 221 N CA 0.491 53.458 53.050 -0.138 0.000 0.742 221 N CB -1.124 37.307 38.487 -0.092 0.000 0.906 221 N HN 0.101 nan 8.380 nan 0.000 0.541 222 L N 1.505 122.651 121.223 -0.128 0.000 2.397 222 L HA 0.201 4.546 4.340 0.008 0.000 0.271 222 L C -1.029 175.813 176.870 -0.046 0.000 1.148 222 L CA -1.174 53.619 54.840 -0.079 0.000 0.825 222 L CB 0.145 42.169 42.059 -0.059 0.000 1.117 222 L HN 0.058 nan 8.230 nan 0.000 0.456 223 P HA 0.015 nan 4.420 nan 0.000 0.246 223 P C 0.989 178.394 177.300 0.175 0.000 1.675 223 P CA 0.243 63.426 63.100 0.139 0.000 0.908 223 P CB -0.068 31.667 31.700 0.059 0.000 1.890 224 L N -0.409 120.972 121.223 0.263 0.000 1.989 224 L HA -0.230 4.115 4.340 0.008 0.000 0.211 224 L C 2.846 179.827 176.870 0.184 0.000 1.071 224 L CA 1.665 56.642 54.840 0.228 0.000 0.749 224 L CB -1.133 41.063 42.059 0.228 0.000 0.890 224 L HN 0.201 nan 8.230 nan 0.000 0.431 225 Q N 0.747 120.645 119.800 0.164 0.000 1.998 225 Q HA -0.286 4.059 4.340 0.008 0.000 0.209 225 Q C 2.298 178.273 176.000 -0.042 0.000 1.002 225 Q CA 3.102 58.834 55.803 -0.119 0.000 0.858 225 Q CB -0.311 28.096 28.738 -0.552 0.000 0.932 225 Q HN 0.621 nan 8.270 nan 0.000 0.416 226 S N -0.354 115.327 115.700 -0.032 0.000 2.383 226 S HA -0.097 4.378 4.470 0.008 0.000 0.227 226 S C 1.907 176.542 174.600 0.059 0.000 1.026 226 S CA 1.245 59.451 58.200 0.010 0.000 0.981 226 S CB -0.188 63.014 63.200 0.004 0.000 0.818 226 S HN 0.198 nan 8.310 nan 0.000 0.472 227 K N 1.271 121.704 120.400 0.055 0.000 2.097 227 K HA 0.188 4.513 4.320 0.008 0.000 0.205 227 K C 1.881 178.551 176.600 0.116 0.000 1.050 227 K CA 0.966 57.293 56.287 0.067 0.000 0.938 227 K CB -0.518 31.995 32.500 0.022 0.000 0.718 227 K HN 0.358 nan 8.250 nan 0.000 0.442 228 I N 0.505 121.124 120.570 0.082 0.000 2.202 228 I HA -0.182 3.993 4.170 0.008 0.000 0.242 228 I C 2.177 178.331 176.117 0.062 0.000 1.091 228 I CA 1.453 62.792 61.300 0.065 0.000 1.368 228 I CB -1.454 36.584 38.000 0.063 0.000 1.058 228 I HN 0.119 nan 8.210 nan 0.000 0.410 229 A N 0.402 123.262 122.820 0.067 0.000 1.908 229 A HA -0.296 4.029 4.320 0.008 0.000 0.218 229 A C 2.379 180.008 177.584 0.074 0.000 1.181 229 A CA 1.712 53.784 52.037 0.058 0.000 0.627 229 A CB -1.240 17.790 19.000 0.049 0.000 0.818 229 A HN 0.499 nan 8.150 nan 0.000 0.445 230 Y N 0.073 120.366 120.300 -0.011 0.000 2.114 230 Y HA -0.211 4.344 4.550 0.008 0.000 0.282 230 Y C 2.006 177.895 175.900 -0.019 0.000 1.165 230 Y CA 2.067 60.158 58.100 -0.014 0.000 1.148 230 Y CB -0.432 38.014 38.460 -0.023 0.000 0.972 230 Y HN 0.246 nan 8.280 nan 0.000 0.504 231 L N 0.788 121.994 121.223 -0.028 0.000 2.093 231 L HA -0.110 4.235 4.340 0.008 0.000 0.208 231 L C 2.617 179.399 176.870 -0.147 0.000 1.085 231 L CA 1.791 56.548 54.840 -0.138 0.000 0.755 231 L CB -0.861 41.174 42.059 -0.040 0.000 0.904 231 L HN 0.225 nan 8.230 nan 0.000 0.435 232 R N -0.721 119.730 120.500 -0.082 0.000 2.073 232 R HA -0.143 4.202 4.340 0.008 0.000 0.234 232 R C 2.467 178.771 176.300 0.006 0.000 1.134 232 R CA 1.605 57.681 56.100 -0.040 0.000 0.952 232 R CB -0.164 30.146 30.300 0.017 0.000 0.850 232 R HN 0.347 nan 8.270 nan 0.000 0.433 233 R N 0.341 120.818 120.500 -0.039 0.000 2.091 233 R HA -0.156 4.189 4.340 0.008 0.000 0.238 233 R C 2.324 178.585 176.300 -0.065 0.000 1.136 233 R CA 1.784 57.860 56.100 -0.039 0.000 0.959 233 R CB -0.176 30.082 30.300 -0.070 0.000 0.856 233 R HN 0.243 nan 8.270 nan 0.000 0.437 234 K N -0.337 119.958 120.400 -0.175 0.000 2.097 234 K HA -0.024 4.301 4.320 0.008 0.000 0.205 234 K C 2.055 178.651 176.600 -0.006 0.000 1.050 234 K CA 0.963 57.159 56.287 -0.152 0.000 0.938 234 K CB 0.039 32.350 32.500 -0.314 0.000 0.718 234 K HN 0.071 nan 8.250 nan 0.000 0.442 235 M N 0.334 119.959 119.600 0.042 0.000 2.319 235 M HA -0.065 4.420 4.480 0.008 0.000 0.265 235 M C 2.076 178.614 176.300 0.396 0.000 1.068 235 M CA 0.885 56.321 55.300 0.228 0.000 1.118 235 M CB -0.452 32.199 32.600 0.086 0.000 1.395 235 M HN -0.063 nan 8.290 nan 0.000 0.435 236 V N 0.059 120.159 119.914 0.311 0.000 3.510 236 V HA -0.048 4.077 4.120 0.008 0.000 0.270 236 V C 1.238 177.397 176.094 0.109 0.000 1.201 236 V CA 1.109 63.573 62.300 0.273 0.000 1.166 236 V CB -0.364 31.591 31.823 0.220 0.000 0.825 236 V HN 0.398 nan 8.190 nan 0.000 0.484 237 S N -0.848 114.897 115.700 0.074 0.000 2.554 237 S HA 0.264 4.739 4.470 0.008 0.000 0.226 237 S C 0.349 174.938 174.600 -0.019 0.000 0.980 237 S CA -0.223 57.985 58.200 0.014 0.000 0.939 237 S CB 0.733 63.935 63.200 0.003 0.000 0.832 237 S HN 0.259 nan 8.310 nan 0.000 0.486 238 V N 3.961 123.850 119.914 -0.042 0.000 2.508 238 V HA 0.347 4.472 4.120 0.008 0.000 0.281 238 V C 0.241 176.223 176.094 -0.187 0.000 1.041 238 V CA -0.131 62.088 62.300 -0.135 0.000 1.016 238 V CB -0.371 31.294 31.823 -0.264 0.000 0.984 238 V HN 0.530 nan 8.190 nan 0.000 0.478 239 N N 0.000 118.622 118.700 -0.130 0.000 1.763 239 N HA 0.000 4.745 4.740 0.008 0.000 0.220 239 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 239 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667