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 3oti_1_B DATA FIRST_RESID -3 DATA SEQUENCE RHMRVLFVSS PGIGHLFPLI QLAWGFRTAG HDVLIAVAEH ADRAAAAGLE DATA SEQUENCE VVDVAPDYSA VKVFEQVAKD NPRFAETVAT RPAIDLEEWG VQIAAVNRPL DATA SEQUENCE VDGTMALVDD YRPDLVVYEQ GATVGLLAAD RAGVPAVQRN QSAWRTRGMH DATA SEQUENCE RSIASFLTDL MDKHQVSLPE PVATIESFPP SLLLEAEPEG WFMRWVPYGG DATA SEQUENCE GAVLGDRLPP VPARPEVAIT MGTIELQAFG IGAVEPIIAA AGEVDADFVL DATA SEQUENCE ALGDLDISPL GTLPRNVRAV GWTPLHTLLR TCTAVVHHGG GGTVMTAIDA DATA SEQUENCE GIPQLLAPDP RDQFQHTARE AVSRRGIGLV STSDKVDADL LRRLIGDESL DATA SEQUENCE RTAAREVREE MVALPTPAET VRRIVERIS 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.453 176.300 0.255 0.000 0.893 -3 R CA 0.000 56.196 56.100 0.160 0.000 0.921 -3 R CB 0.000 30.380 30.300 0.134 0.000 0.687 -2 H N 3.638 122.799 119.070 0.152 0.000 2.929 -2 H HA 0.311 4.867 4.556 -0.000 0.000 0.317 -2 H C -0.502 174.976 175.328 0.250 0.000 1.031 -2 H CA 0.849 57.019 56.048 0.203 0.000 1.466 -2 H CB 0.381 30.193 29.762 0.083 0.000 1.482 -2 H HN 0.048 nan 8.280 nan 0.000 0.561 -1 M N 4.572 124.110 119.600 -0.102 0.000 2.664 -1 M HA 0.396 4.873 4.480 -0.004 0.000 0.314 -1 M C 0.126 176.253 176.300 -0.288 0.000 1.200 -1 M CA -0.883 54.306 55.300 -0.186 0.000 0.916 -1 M CB 2.296 34.756 32.600 -0.232 0.000 1.717 -1 M HN 0.484 nan 8.290 nan 0.000 0.470 0 R N 1.022 121.400 120.500 -0.203 0.000 2.229 0 R HA 0.559 4.896 4.340 -0.004 0.000 0.328 0 R C -1.363 174.846 176.300 -0.151 0.000 1.009 0 R CA -0.448 55.530 56.100 -0.203 0.000 0.864 0 R CB 1.021 30.983 30.300 -0.563 0.000 1.085 0 R HN 0.402 nan 8.270 nan 0.000 0.453 1 V N 5.258 125.177 119.914 0.007 0.000 2.409 1 V HA 0.285 4.402 4.120 -0.004 0.000 0.291 1 V C -0.591 175.565 176.094 0.103 0.000 1.020 1 V CA -0.906 61.319 62.300 -0.124 0.000 0.848 1 V CB 1.625 33.222 31.823 -0.376 0.000 0.990 1 V HN 0.502 nan 8.190 nan 0.000 0.430 2 L N 5.721 126.939 121.223 -0.009 0.000 2.282 2 L HA 0.636 4.974 4.340 -0.004 0.000 0.288 2 L C -0.921 175.834 176.870 -0.190 0.000 1.033 2 L CA 0.219 55.089 54.840 0.050 0.000 0.807 2 L CB 0.817 42.933 42.059 0.096 0.000 1.209 2 L HN 0.465 nan 8.230 nan 0.000 0.423 3 F N 4.811 124.736 119.950 -0.043 0.000 2.415 3 F HA 0.566 5.090 4.527 -0.005 0.000 0.348 3 F C -0.075 175.714 175.800 -0.019 0.000 1.119 3 F CA -0.643 57.339 58.000 -0.031 0.000 1.069 3 F CB 1.667 40.645 39.000 -0.036 0.000 1.124 3 F HN 0.102 nan 8.300 nan 0.000 0.472 4 V N 2.736 122.722 119.914 0.121 0.000 2.448 4 V HA 0.522 4.640 4.120 -0.004 0.000 0.295 4 V C -0.495 175.657 176.094 0.097 0.000 1.025 4 V CA -0.551 61.794 62.300 0.076 0.000 0.859 4 V CB 1.772 33.613 31.823 0.030 0.000 0.988 4 V HN 0.749 nan 8.190 nan 0.000 0.431 5 S N 3.143 118.871 115.700 0.048 0.000 2.526 5 S HA 0.613 5.080 4.470 -0.004 0.000 0.293 5 S C -0.026 174.530 174.600 -0.074 0.000 1.092 5 S CA -0.461 57.758 58.200 0.032 0.000 0.980 5 S CB 1.780 65.021 63.200 0.068 0.000 1.048 5 S HN 0.737 nan 8.310 nan 0.000 0.483 6 S N 3.948 119.535 115.700 -0.188 0.000 2.580 6 S HA 0.242 4.710 4.470 -0.004 0.000 0.266 6 S C -2.372 172.090 174.600 -0.230 0.000 1.354 6 S CA -0.614 57.378 58.200 -0.347 0.000 1.008 6 S CB 0.083 62.772 63.200 -0.853 0.000 0.898 6 S HN 0.681 nan 8.310 nan 0.000 0.555 7 P HA 0.280 nan 4.420 nan 0.000 0.231 7 P C -0.387 177.003 177.300 0.149 0.000 1.811 7 P CA 0.015 63.024 63.100 -0.152 0.000 1.051 7 P CB -0.377 30.947 31.700 -0.626 0.000 1.951 8 G N 0.748 109.685 108.800 0.229 0.000 2.733 8 G HA2 0.345 4.302 3.960 -0.004 0.000 0.297 8 G HA3 0.345 4.302 3.960 -0.004 0.000 0.297 8 G C 0.457 175.295 174.900 -0.103 0.000 1.422 8 G CA -0.600 44.611 45.100 0.185 0.000 0.942 8 G HN 0.092 nan 8.290 nan 0.000 0.510 9 I N 1.181 121.469 120.570 -0.470 0.000 2.315 9 I HA -0.061 4.106 4.170 -0.004 0.000 0.248 9 I C 2.749 178.615 176.117 -0.419 0.000 1.117 9 I CA 1.620 62.515 61.300 -0.676 0.000 1.404 9 I CB 0.059 37.564 38.000 -0.825 0.000 1.071 9 I HN 0.630 nan 8.210 nan 0.000 0.419 10 G N -0.340 108.354 108.800 -0.177 0.000 2.471 10 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.219 10 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.219 10 G C 1.491 176.385 174.900 -0.011 0.000 1.125 10 G CA 0.430 45.509 45.100 -0.035 0.000 0.775 10 G HN 0.384 nan 8.290 nan 0.000 0.548 11 H N -0.612 118.483 119.070 0.042 0.000 2.372 11 H HA 0.051 4.604 4.556 -0.005 0.000 0.301 11 H C 2.431 177.812 175.328 0.089 0.000 1.065 11 H CA 1.213 57.304 56.048 0.071 0.000 1.364 11 H CB -0.068 29.716 29.762 0.036 0.000 1.406 11 H HN 0.361 nan 8.280 nan 0.000 0.521 12 L N 0.070 121.394 121.223 0.168 0.000 2.068 12 L HA -0.061 4.276 4.340 -0.004 0.000 0.204 12 L C 2.020 179.053 176.870 0.272 0.000 1.076 12 L CA 1.181 56.118 54.840 0.161 0.000 0.753 12 L CB -0.691 41.421 42.059 0.088 0.000 0.910 12 L HN -0.080 nan 8.230 nan 0.000 0.439 13 F N 0.794 120.811 119.950 0.111 0.000 2.161 13 F HA -0.053 4.472 4.527 -0.004 0.000 0.300 13 F C -0.341 175.480 175.800 0.035 0.000 1.089 13 F CA 0.675 58.750 58.000 0.126 0.000 1.282 13 F CB -2.571 36.580 39.000 0.252 0.000 1.010 13 F HN 0.230 nan 8.300 nan 0.000 0.485 14 P HA -0.075 nan 4.420 nan 0.000 0.239 14 P C 1.595 178.944 177.300 0.081 0.000 1.184 14 P CA 1.093 64.309 63.100 0.194 0.000 0.760 14 P CB -0.158 31.756 31.700 0.356 0.000 0.884 15 L N -1.972 119.286 121.223 0.057 0.000 2.554 15 L HA 0.049 4.386 4.340 -0.004 0.000 0.225 15 L C 1.868 178.605 176.870 -0.221 0.000 1.104 15 L CA 0.123 54.983 54.840 0.033 0.000 0.866 15 L CB -0.314 41.829 42.059 0.139 0.000 1.047 15 L HN -0.065 nan 8.230 nan 0.000 0.468 16 I N -0.069 120.261 120.570 -0.401 0.000 2.252 16 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 16 I C 2.554 178.113 176.117 -0.930 0.000 1.102 16 I CA 1.205 61.997 61.300 -0.846 0.000 1.385 16 I CB -0.882 36.329 38.000 -1.316 0.000 1.064 16 I HN 0.354 nan 8.210 nan 0.000 0.414 17 Q N 0.572 119.981 119.800 -0.652 0.000 2.135 17 Q HA -0.137 4.201 4.340 -0.004 0.000 0.204 17 Q C 2.435 178.364 176.000 -0.119 0.000 0.981 17 Q CA 1.329 56.913 55.803 -0.366 0.000 0.856 17 Q CB -0.442 28.149 28.738 -0.245 0.000 0.902 17 Q HN 0.506 nan 8.270 nan 0.000 0.425 18 L N -0.021 121.173 121.223 -0.048 0.000 2.093 18 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 18 L C 2.472 179.490 176.870 0.247 0.000 1.085 18 L CA 0.885 55.849 54.840 0.206 0.000 0.755 18 L CB -0.595 41.716 42.059 0.420 0.000 0.904 18 L HN 0.112 nan 8.230 nan 0.000 0.435 19 A N -0.297 122.331 122.820 -0.319 0.000 1.858 19 A HA -0.223 4.094 4.320 -0.004 0.000 0.216 19 A C 1.943 179.518 177.584 -0.016 0.000 1.190 19 A CA 1.438 53.064 52.037 -0.686 0.000 0.617 19 A CB -0.898 17.449 19.000 -1.090 0.000 0.827 19 A HN 0.460 nan 8.150 nan 0.000 0.443 20 W N -0.106 121.086 121.300 -0.180 0.000 2.335 20 W HA -0.088 4.571 4.660 -0.002 0.000 0.311 20 W C 2.582 179.089 176.519 -0.021 0.000 1.213 20 W CA 0.727 58.012 57.345 -0.100 0.000 1.274 20 W CB -1.543 27.835 29.460 -0.136 0.000 1.148 20 W HN 0.396 nan 8.180 nan 0.000 0.498 21 G N -0.362 108.572 108.800 0.224 0.000 2.476 21 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.218 21 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.218 21 G C 1.499 176.432 174.900 0.055 0.000 1.164 21 G CA 1.107 46.257 45.100 0.083 0.000 0.768 21 G HN 0.168 nan 8.290 nan 0.000 0.560 22 F N 0.560 120.636 119.950 0.209 0.000 2.186 22 F HA 0.058 4.581 4.527 -0.006 0.000 0.299 22 F C 2.749 178.706 175.800 0.261 0.000 1.090 22 F CA 1.411 59.582 58.000 0.284 0.000 1.307 22 F CB -0.141 39.058 39.000 0.332 0.000 1.019 22 F HN 0.019 nan 8.300 nan 0.000 0.489 23 R N 0.770 121.478 120.500 0.346 0.000 2.066 23 R HA -0.129 4.209 4.340 -0.004 0.000 0.232 23 R C 2.233 178.607 176.300 0.123 0.000 1.131 23 R CA 2.222 58.455 56.100 0.222 0.000 0.955 23 R CB -1.313 29.090 30.300 0.172 0.000 0.851 23 R HN 0.337 nan 8.270 nan 0.000 0.432 24 T N -2.552 112.053 114.554 0.085 0.000 3.035 24 T HA 0.079 4.426 4.350 -0.004 0.000 0.268 24 T C 1.565 176.269 174.700 0.008 0.000 1.109 24 T CA 0.785 62.896 62.100 0.018 0.000 1.119 24 T CB -0.176 68.686 68.868 -0.011 0.000 0.900 24 T HN 0.222 nan 8.240 nan 0.000 0.503 25 A N 0.553 123.392 122.820 0.031 0.000 2.278 25 A HA 0.629 4.946 4.320 -0.004 0.000 0.212 25 A C 1.954 179.445 177.584 -0.156 0.000 1.213 25 A CA 0.354 52.382 52.037 -0.015 0.000 0.840 25 A CB -1.094 17.935 19.000 0.048 0.000 0.866 25 A HN 1.234 nan 8.150 nan 0.000 0.489 26 G N -1.269 107.480 108.800 -0.085 0.000 2.175 26 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.244 26 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.244 26 G C 0.160 175.013 174.900 -0.078 0.000 0.982 26 G CA 0.242 45.284 45.100 -0.096 0.000 0.641 26 G HN 0.663 nan 8.290 nan 0.000 0.527 27 H N 0.510 119.673 119.070 0.155 0.000 2.508 27 H HA 0.461 5.016 4.556 -0.002 0.000 0.358 27 H C -0.363 175.039 175.328 0.122 0.000 1.212 27 H CA 0.030 56.090 56.048 0.020 0.000 1.356 27 H CB 1.239 31.061 29.762 0.101 0.000 1.525 27 H HN 0.238 nan 8.280 nan 0.000 0.578 28 D N 1.644 122.156 120.400 0.187 0.000 2.295 28 D HA 0.213 4.851 4.640 -0.004 0.000 0.248 28 D C -0.553 175.932 176.300 0.307 0.000 1.154 28 D CA -0.415 53.751 54.000 0.277 0.000 0.857 28 D CB 0.442 41.426 40.800 0.308 0.000 1.117 28 D HN 0.326 nan 8.370 nan 0.000 0.468 29 V N 1.980 122.072 119.914 0.296 0.000 2.769 29 V HA 0.812 4.930 4.120 -0.004 0.000 0.312 29 V C -1.128 175.075 176.094 0.181 0.000 1.061 29 V CA -0.978 61.504 62.300 0.303 0.000 0.931 29 V CB 1.651 33.630 31.823 0.259 0.000 1.010 29 V HN 0.439 nan 8.190 nan 0.000 0.433 30 L N 4.288 125.590 121.223 0.130 0.000 2.455 30 L HA 0.711 5.048 4.340 -0.004 0.000 0.264 30 L C -0.919 175.957 176.870 0.009 0.000 0.968 30 L CA -0.349 54.433 54.840 -0.098 0.000 0.827 30 L CB 1.975 43.667 42.059 -0.611 0.000 1.317 30 L HN 0.775 nan 8.230 nan 0.000 0.407 31 I N 3.966 124.521 120.570 -0.024 0.000 2.359 31 I HA 0.671 4.838 4.170 -0.004 0.000 0.294 31 I C 0.003 176.105 176.117 -0.024 0.000 0.987 31 I CA -0.653 60.660 61.300 0.022 0.000 1.225 31 I CB 1.836 39.831 38.000 -0.010 0.000 1.366 31 I HN 0.780 nan 8.210 nan 0.000 0.466 32 A N 6.559 129.376 122.820 -0.005 0.000 2.271 32 A HA 0.789 5.107 4.320 -0.004 0.000 0.317 32 A C -0.723 176.842 177.584 -0.032 0.000 1.245 32 A CA -0.441 51.574 52.037 -0.038 0.000 0.857 32 A CB 1.371 20.342 19.000 -0.048 0.000 1.175 32 A HN 0.545 nan 8.150 nan 0.000 0.512 33 V N 1.094 120.977 119.914 -0.053 0.000 3.253 33 V HA 0.901 5.018 4.120 -0.004 0.000 0.300 33 V C -0.744 175.279 176.094 -0.117 0.000 1.398 33 V CA 0.155 62.412 62.300 -0.072 0.000 1.067 33 V CB 2.247 34.057 31.823 -0.020 0.000 1.102 33 V HN 1.824 nan 8.190 nan 0.000 0.455 34 A N 0.797 123.503 122.820 -0.190 0.000 2.485 34 A HA 0.844 5.162 4.320 -0.004 0.000 0.292 34 A C 0.405 177.841 177.584 -0.247 0.000 1.147 34 A CA 0.562 52.457 52.037 -0.237 0.000 0.750 34 A CB 1.638 20.406 19.000 -0.387 0.000 1.331 34 A HN 1.567 nan 8.150 nan 0.000 0.419 35 E N -1.139 118.929 120.200 -0.220 0.000 5.150 35 E HA -0.293 4.055 4.350 -0.004 0.000 0.167 35 E C 0.028 176.318 176.600 -0.517 0.000 1.196 35 E CA 2.056 58.250 56.400 -0.344 0.000 2.189 35 E CB -1.146 28.310 29.700 -0.407 0.000 1.820 35 E HN 0.808 nan 8.360 nan 0.000 0.420 36 H N -1.445 117.581 119.070 -0.074 0.000 2.472 36 H HA 0.498 5.051 4.556 -0.005 0.000 0.287 36 H C 1.191 176.487 175.328 -0.052 0.000 1.112 36 H CA 0.544 56.548 56.048 -0.073 0.000 1.021 36 H CB 0.642 30.347 29.762 -0.095 0.000 1.635 36 H HN 0.324 nan 8.280 nan 0.000 0.559 37 A N 0.638 123.458 122.820 0.000 0.000 1.933 37 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 37 A C 1.916 179.510 177.584 0.017 0.000 1.175 37 A CA 1.489 53.528 52.037 0.004 0.000 0.628 37 A CB 0.027 19.013 19.000 -0.024 0.000 0.814 37 A HN 0.210 nan 8.150 nan 0.000 0.444 38 D N -0.823 119.581 120.400 0.007 0.000 2.144 38 D HA -0.119 4.519 4.640 -0.004 0.000 0.200 38 D C 2.083 178.398 176.300 0.024 0.000 0.978 38 D CA 1.071 55.075 54.000 0.007 0.000 0.833 38 D CB -0.262 40.532 40.800 -0.010 0.000 0.961 38 D HN 0.471 nan 8.370 nan 0.000 0.470 39 R N 0.451 120.973 120.500 0.036 0.000 2.115 39 R HA -0.021 4.316 4.340 -0.004 0.000 0.230 39 R C 2.142 178.533 176.300 0.151 0.000 1.111 39 R CA 1.089 57.226 56.100 0.063 0.000 0.976 39 R CB -0.025 30.287 30.300 0.021 0.000 0.870 39 R HN 0.070 nan 8.270 nan 0.000 0.445 40 A N 0.643 123.537 122.820 0.124 0.000 1.902 40 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 40 A C 2.298 179.921 177.584 0.065 0.000 1.181 40 A CA 1.704 53.799 52.037 0.097 0.000 0.623 40 A CB -0.773 18.259 19.000 0.052 0.000 0.818 40 A HN 0.473 nan 8.150 nan 0.000 0.443 41 A N -0.325 122.527 122.820 0.052 0.000 2.019 41 A HA 0.201 4.519 4.320 -0.004 0.000 0.219 41 A C 2.279 179.907 177.584 0.073 0.000 1.164 41 A CA 1.757 53.822 52.037 0.048 0.000 0.644 41 A CB -0.771 18.247 19.000 0.030 0.000 0.805 41 A HN 1.111 nan 8.150 nan 0.000 0.449 42 A N -0.743 122.131 122.820 0.089 0.000 2.239 42 A HA 0.411 4.728 4.320 -0.004 0.000 0.209 42 A C 1.917 179.617 177.584 0.193 0.000 1.171 42 A CA 1.126 53.231 52.037 0.113 0.000 0.768 42 A CB -0.551 18.501 19.000 0.086 0.000 0.790 42 A HN 0.947 nan 8.150 nan 0.000 0.478 43 A N -1.549 121.389 122.820 0.196 0.000 2.278 43 A HA 0.438 4.755 4.320 -0.004 0.000 0.212 43 A C 1.630 179.394 177.584 0.299 0.000 1.213 43 A CA 0.953 53.139 52.037 0.248 0.000 0.840 43 A CB -0.798 18.139 19.000 -0.105 0.000 0.866 43 A HN 1.730 nan 8.150 nan 0.000 0.489 44 G N -1.376 107.531 108.800 0.179 0.000 2.132 44 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.234 44 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.234 44 G C -0.030 174.933 174.900 0.106 0.000 0.989 44 G CA 0.447 45.623 45.100 0.127 0.000 0.676 44 G HN 0.454 nan 8.290 nan 0.000 0.522 45 L N -0.569 120.709 121.223 0.091 0.000 2.286 45 L HA 0.677 5.014 4.340 -0.004 0.000 0.265 45 L C 0.378 177.263 176.870 0.025 0.000 1.012 45 L CA -1.196 53.676 54.840 0.055 0.000 0.818 45 L CB 1.509 43.578 42.059 0.017 0.000 1.337 45 L HN 0.107 nan 8.230 nan 0.000 0.438 46 E N 0.423 120.630 120.200 0.012 0.000 2.249 46 E HA 0.492 4.840 4.350 -0.004 0.000 0.280 46 E C -1.242 175.338 176.600 -0.033 0.000 1.016 46 E CA -0.324 56.072 56.400 -0.007 0.000 0.830 46 E CB 2.538 32.234 29.700 -0.007 0.000 1.081 46 E HN 0.197 nan 8.360 nan 0.000 0.395 47 V N 3.386 123.278 119.914 -0.036 0.000 2.888 47 V HA 0.371 4.488 4.120 -0.004 0.000 0.309 47 V C -1.402 174.661 176.094 -0.052 0.000 1.114 47 V CA -0.671 61.602 62.300 -0.045 0.000 0.940 47 V CB 2.217 34.026 31.823 -0.022 0.000 1.021 47 V HN 0.413 nan 8.190 nan 0.000 0.426 48 V N 4.920 124.794 119.914 -0.067 0.000 2.417 48 V HA 0.442 4.560 4.120 -0.004 0.000 0.291 48 V C -0.415 175.646 176.094 -0.054 0.000 1.024 48 V CA -0.523 61.740 62.300 -0.063 0.000 0.861 48 V CB 1.787 33.561 31.823 -0.082 0.000 0.985 48 V HN 0.947 nan 8.190 nan 0.000 0.436 49 D N 3.869 124.242 120.400 -0.045 0.000 2.374 49 D HA 0.103 4.740 4.640 -0.004 0.000 0.240 49 D C 0.900 177.171 176.300 -0.048 0.000 1.229 49 D CA -0.169 53.801 54.000 -0.049 0.000 0.895 49 D CB 1.662 42.438 40.800 -0.041 0.000 1.046 49 D HN 0.421 nan 8.370 nan 0.000 0.498 50 V N 1.947 121.824 119.914 -0.061 0.000 3.623 50 V HA 0.454 4.571 4.120 -0.004 0.000 0.271 50 V C 0.667 176.737 176.094 -0.039 0.000 1.248 50 V CA 0.463 62.731 62.300 -0.055 0.000 1.156 50 V CB -0.614 31.168 31.823 -0.069 0.000 0.870 50 V HN 0.554 nan 8.190 nan 0.000 0.453 51 A N 0.335 123.135 122.820 -0.032 0.000 2.969 51 A HA 0.710 5.027 4.320 -0.004 0.000 0.303 51 A C -3.000 174.610 177.584 0.043 0.000 1.198 51 A CA -1.025 51.028 52.037 0.027 0.000 0.819 51 A CB 0.461 19.519 19.000 0.096 0.000 1.385 51 A HN 0.307 nan 8.150 nan 0.000 0.479 52 P HA 0.228 nan 4.420 nan 0.000 0.267 52 P C -0.143 177.170 177.300 0.022 0.000 1.200 52 P CA 0.960 64.066 63.100 0.009 0.000 0.772 52 P CB 0.417 32.116 31.700 -0.003 0.000 0.855 53 D N -1.696 118.709 120.400 0.008 0.000 3.079 53 D HA -0.248 4.389 4.640 -0.004 0.000 0.214 53 D C -0.058 176.242 176.300 -0.000 0.000 1.145 53 D CA 0.841 54.836 54.000 -0.009 0.000 0.958 53 D CB -1.923 38.863 40.800 -0.023 0.000 1.117 53 D HN 0.480 nan 8.370 nan 0.000 0.416 54 Y N 1.303 121.544 120.300 -0.099 0.000 2.597 54 Y HA 0.149 4.697 4.550 -0.004 0.000 0.336 54 Y C 0.528 176.340 175.900 -0.146 0.000 1.216 54 Y CA 0.873 58.905 58.100 -0.114 0.000 1.463 54 Y CB 0.734 39.126 38.460 -0.114 0.000 1.303 54 Y HN -0.059 nan 8.280 nan 0.000 0.576 55 S N 4.905 120.382 115.700 -0.372 0.000 2.707 55 S HA 0.585 5.053 4.470 -0.004 0.000 0.303 55 S C 0.337 174.686 174.600 -0.419 0.000 1.132 55 S CA -0.222 57.828 58.200 -0.249 0.000 1.046 55 S CB 0.930 63.996 63.200 -0.223 0.000 1.004 55 S HN 0.992 nan 8.310 nan 0.000 0.483 56 A N 4.593 127.278 122.820 -0.225 0.000 1.933 56 A HA 0.038 4.355 4.320 -0.004 0.000 0.218 56 A C 1.936 178.897 177.584 -1.038 0.000 1.175 56 A CA 1.809 53.561 52.037 -0.474 0.000 0.628 56 A CB -0.874 17.944 19.000 -0.304 0.000 0.814 56 A HN 0.830 nan 8.150 nan 0.000 0.444 57 V N 0.223 119.730 119.914 -0.679 0.000 2.407 57 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 57 V C 2.426 178.316 176.094 -0.340 0.000 1.055 57 V CA 2.314 64.308 62.300 -0.510 0.000 1.049 57 V CB -0.645 31.056 31.823 -0.202 0.000 0.662 57 V HN 0.541 nan 8.190 nan 0.000 0.455 58 K N -0.336 119.879 120.400 -0.308 0.000 2.097 58 K HA -0.112 4.206 4.320 -0.004 0.000 0.205 58 K C 2.081 178.552 176.600 -0.215 0.000 1.050 58 K CA 1.274 57.429 56.287 -0.221 0.000 0.938 58 K CB -0.348 32.021 32.500 -0.217 0.000 0.718 58 K HN 0.348 nan 8.250 nan 0.000 0.442 59 V N 1.226 120.944 119.914 -0.326 0.000 2.287 59 V HA -0.249 3.869 4.120 -0.004 0.000 0.248 59 V C 2.100 178.208 176.094 0.023 0.000 1.053 59 V CA 1.703 63.883 62.300 -0.201 0.000 1.027 59 V CB -0.586 31.092 31.823 -0.241 0.000 0.646 59 V HN 0.137 nan 8.190 nan 0.000 0.447 60 F N 0.788 120.704 119.950 -0.057 0.000 2.126 60 F HA -0.137 4.387 4.527 -0.004 0.000 0.299 60 F C 2.487 178.275 175.800 -0.021 0.000 1.096 60 F CA 1.236 59.223 58.000 -0.022 0.000 1.255 60 F CB -1.207 37.769 39.000 -0.040 0.000 0.997 60 F HN 0.273 nan 8.300 nan 0.000 0.479 61 E N -0.462 119.818 120.200 0.134 0.000 2.106 61 E HA -0.253 4.094 4.350 -0.004 0.000 0.192 61 E C 2.126 178.751 176.600 0.043 0.000 0.984 61 E CA 1.151 57.590 56.400 0.065 0.000 0.806 61 E CB -0.196 29.510 29.700 0.011 0.000 0.750 61 E HN 0.257 nan 8.360 nan 0.000 0.458 62 Q N 0.586 120.397 119.800 0.018 0.000 2.119 62 Q HA -0.106 4.231 4.340 -0.004 0.000 0.201 62 Q C 2.039 178.045 176.000 0.010 0.000 0.972 62 Q CA 1.099 56.900 55.803 -0.003 0.000 0.847 62 Q CB -0.064 28.653 28.738 -0.036 0.000 0.903 62 Q HN 0.100 nan 8.270 nan 0.000 0.433 63 V N 0.686 120.621 119.914 0.035 0.000 2.295 63 V HA -0.277 3.840 4.120 -0.004 0.000 0.246 63 V C 2.275 178.395 176.094 0.043 0.000 1.049 63 V CA 1.798 64.107 62.300 0.015 0.000 1.024 63 V CB -1.285 30.562 31.823 0.040 0.000 0.648 63 V HN 0.515 nan 8.190 nan 0.000 0.447 64 A N -0.041 122.834 122.820 0.091 0.000 1.908 64 A HA -0.290 4.027 4.320 -0.004 0.000 0.218 64 A C 2.229 179.851 177.584 0.063 0.000 1.181 64 A CA 2.422 54.519 52.037 0.101 0.000 0.627 64 A CB -0.520 18.542 19.000 0.103 0.000 0.818 64 A HN 0.462 nan 8.150 nan 0.000 0.445 65 K N 0.138 120.563 120.400 0.041 0.000 2.057 65 K HA -0.130 4.187 4.320 -0.004 0.000 0.207 65 K C 1.070 177.681 176.600 0.017 0.000 1.049 65 K CA 1.910 58.212 56.287 0.025 0.000 0.931 65 K CB -0.333 32.176 32.500 0.014 0.000 0.714 65 K HN 0.397 nan 8.250 nan 0.000 0.440 66 D N -0.072 120.332 120.400 0.007 0.000 2.317 66 D HA -0.015 4.623 4.640 -0.004 0.000 0.211 66 D C -0.237 176.058 176.300 -0.007 0.000 0.966 66 D CA 0.635 54.631 54.000 -0.007 0.000 0.876 66 D CB 0.094 40.879 40.800 -0.025 0.000 0.927 66 D HN 0.222 nan 8.370 nan 0.000 0.519 67 N N 0.881 119.586 118.700 0.008 0.000 2.765 67 N HA 0.101 4.838 4.740 -0.004 0.000 0.277 67 N C -2.110 173.451 175.510 0.085 0.000 1.750 67 N CA -0.833 52.231 53.050 0.024 0.000 0.827 67 N CB 2.203 40.663 38.487 -0.045 0.000 1.200 67 N HN 0.057 nan 8.380 nan 0.000 0.494 68 P HA -0.134 nan 4.420 nan 0.000 0.221 68 P C 1.410 178.738 177.300 0.048 0.000 1.150 68 P CA 0.763 63.895 63.100 0.052 0.000 0.800 68 P CB 0.715 32.434 31.700 0.033 0.000 0.787 69 R N -0.622 119.909 120.500 0.053 0.000 2.066 69 R HA -0.134 4.204 4.340 -0.004 0.000 0.232 69 R C 2.309 178.628 176.300 0.031 0.000 1.131 69 R CA 1.121 57.242 56.100 0.035 0.000 0.955 69 R CB -0.988 29.335 30.300 0.038 0.000 0.851 69 R HN 0.011 nan 8.270 nan 0.000 0.432 70 F N 1.406 121.301 119.950 -0.091 0.000 2.091 70 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 70 F C 2.166 177.871 175.800 -0.159 0.000 1.103 70 F CA 1.934 59.841 58.000 -0.156 0.000 1.228 70 F CB -0.534 38.356 39.000 -0.184 0.000 0.984 70 F HN 0.156 nan 8.300 nan 0.000 0.477 71 A N 0.335 123.171 122.820 0.028 0.000 1.978 71 A HA -0.235 4.083 4.320 -0.004 0.000 0.220 71 A C 1.956 179.479 177.584 -0.103 0.000 1.170 71 A CA 1.803 53.819 52.037 -0.035 0.000 0.636 71 A CB -1.017 18.031 19.000 0.080 0.000 0.810 71 A HN 0.721 nan 8.150 nan 0.000 0.448 72 E N -0.665 119.485 120.200 -0.083 0.000 2.474 72 E HA 0.044 4.391 4.350 -0.004 0.000 0.195 72 E C 1.050 177.585 176.600 -0.109 0.000 1.039 72 E CA 0.872 57.230 56.400 -0.069 0.000 0.881 72 E CB -0.096 29.586 29.700 -0.030 0.000 0.970 72 E HN 0.644 nan 8.360 nan 0.000 0.486 73 T N -2.636 111.802 114.554 -0.193 0.000 3.364 73 T HA 0.079 4.426 4.350 -0.004 0.000 0.179 73 T C 1.825 176.338 174.700 -0.311 0.000 0.939 73 T CA 0.398 62.377 62.100 -0.201 0.000 1.094 73 T CB -0.655 68.116 68.868 -0.161 0.000 1.532 73 T HN -0.060 nan 8.240 nan 0.000 0.346 74 V N 3.026 122.641 119.914 -0.499 0.000 2.278 74 V HA -0.127 3.990 4.120 -0.004 0.000 0.251 74 V C 3.128 178.781 176.094 -0.735 0.000 1.062 74 V CA 2.355 64.237 62.300 -0.697 0.000 1.038 74 V CB -1.476 29.680 31.823 -1.111 0.000 0.646 74 V HN 0.822 nan 8.190 nan 0.000 0.447 75 A N 0.173 122.445 122.820 -0.915 0.000 2.239 75 A HA -0.060 4.258 4.320 -0.004 0.000 0.209 75 A C 2.152 179.695 177.584 -0.068 0.000 1.171 75 A CA 1.408 53.180 52.037 -0.443 0.000 0.768 75 A CB -0.697 18.078 19.000 -0.375 0.000 0.790 75 A HN 0.680 nan 8.150 nan 0.000 0.478 76 T N -3.171 111.312 114.554 -0.119 0.000 3.107 76 T HA 0.289 4.637 4.350 -0.004 0.000 0.249 76 T C 0.711 175.395 174.700 -0.027 0.000 1.096 76 T CA -0.227 61.846 62.100 -0.044 0.000 1.012 76 T CB -0.011 68.820 68.868 -0.061 0.000 0.977 76 T HN 0.432 nan 8.240 nan 0.000 0.527 77 R N 1.039 121.531 120.500 -0.013 0.000 2.854 77 R HA 0.553 4.890 4.340 -0.004 0.000 0.271 77 R C -3.111 173.199 176.300 0.016 0.000 0.994 77 R CA -2.660 53.429 56.100 -0.019 0.000 0.945 77 R CB 1.013 31.290 30.300 -0.037 0.000 1.194 77 R HN 0.038 nan 8.270 nan 0.000 0.476 78 P HA -0.008 nan 4.420 nan 0.000 0.267 78 P C -0.972 176.220 177.300 -0.181 0.000 1.200 78 P CA -0.029 62.927 63.100 -0.240 0.000 0.772 78 P CB 0.539 31.879 31.700 -0.600 0.000 0.855 79 A N 3.326 125.867 122.820 -0.464 0.000 2.437 79 A HA 0.292 4.609 4.320 -0.004 0.000 0.303 79 A C 0.798 178.330 177.584 -0.087 0.000 1.324 79 A CA -0.010 51.605 52.037 -0.703 0.000 0.983 79 A CB -1.088 16.770 19.000 -1.904 0.000 1.142 79 A HN 0.539 nan 8.150 nan 0.000 0.541 80 I N 0.616 121.220 120.570 0.057 0.000 3.570 80 I HA 0.106 4.274 4.170 -0.004 0.000 0.270 80 I C 0.191 176.448 176.117 0.233 0.000 1.162 80 I CA 0.036 61.435 61.300 0.165 0.000 1.413 80 I CB 0.274 38.312 38.000 0.063 0.000 1.437 80 I HN 0.515 nan 8.210 nan 0.000 0.457 81 D N 1.967 122.483 120.400 0.194 0.000 2.456 81 D HA 0.217 4.854 4.640 -0.004 0.000 0.219 81 D C 0.866 177.307 176.300 0.235 0.000 1.126 81 D CA 0.018 54.130 54.000 0.186 0.000 0.890 81 D CB 0.878 41.767 40.800 0.148 0.000 1.025 81 D HN 0.135 nan 8.370 nan 0.000 0.511 82 L N 2.680 124.000 121.223 0.161 0.000 2.465 82 L HA -0.034 4.304 4.340 -0.004 0.000 0.224 82 L C 1.957 178.947 176.870 0.200 0.000 1.145 82 L CA 0.493 55.419 54.840 0.144 0.000 0.834 82 L CB -0.132 41.882 42.059 -0.074 0.000 0.944 82 L HN 0.437 nan 8.230 nan 0.000 0.451 83 E N 0.650 120.942 120.200 0.153 0.000 2.130 83 E HA -0.275 4.073 4.350 -0.004 0.000 0.196 83 E C 1.775 178.497 176.600 0.204 0.000 0.998 83 E CA 1.566 58.055 56.400 0.148 0.000 0.806 83 E CB -0.090 29.675 29.700 0.108 0.000 0.738 83 E HN 0.588 nan 8.360 nan 0.000 0.459 84 E N -0.790 119.556 120.200 0.244 0.000 2.338 84 E HA -0.144 4.203 4.350 -0.004 0.000 0.197 84 E C 0.762 177.476 176.600 0.189 0.000 1.007 84 E CA 0.545 57.063 56.400 0.197 0.000 0.849 84 E CB -0.003 29.784 29.700 0.145 0.000 0.774 84 E HN 0.401 nan 8.360 nan 0.000 0.506 85 W N 0.173 121.580 121.300 0.178 0.000 3.123 85 W HA 0.311 4.969 4.660 -0.004 0.000 0.383 85 W C 1.859 178.398 176.519 0.033 0.000 1.102 85 W CA -0.210 57.258 57.345 0.206 0.000 1.865 85 W CB 0.221 29.800 29.460 0.199 0.000 1.111 85 W HN 0.042 nan 8.180 nan 0.000 0.621 86 G N 0.464 109.383 108.800 0.198 0.000 2.547 86 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.221 86 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.221 86 G C 1.580 176.291 174.900 -0.316 0.000 1.140 86 G CA 1.679 46.866 45.100 0.144 0.000 0.760 86 G HN 0.223 nan 8.290 nan 0.000 0.583 87 V N 0.187 119.598 119.914 -0.838 0.000 2.407 87 V HA -0.163 3.954 4.120 -0.004 0.000 0.248 87 V C 2.705 178.396 176.094 -0.672 0.000 1.055 87 V CA 2.906 64.402 62.300 -1.340 0.000 1.049 87 V CB 0.026 31.055 31.823 -1.323 0.000 0.662 87 V HN 0.582 nan 8.190 nan 0.000 0.455 88 Q N -0.321 119.237 119.800 -0.403 0.000 2.062 88 Q HA -0.062 4.276 4.340 -0.004 0.000 0.196 88 Q C 2.015 178.030 176.000 0.025 0.000 0.967 88 Q CA 2.229 57.986 55.803 -0.077 0.000 0.832 88 Q CB -0.261 28.649 28.738 0.287 0.000 0.899 88 Q HN 0.698 nan 8.270 nan 0.000 0.442 89 I N 0.666 121.275 120.570 0.065 0.000 2.394 89 I HA -0.199 3.969 4.170 -0.004 0.000 0.251 89 I C 2.312 178.449 176.117 0.033 0.000 1.136 89 I CA 0.826 62.162 61.300 0.060 0.000 1.425 89 I CB -0.420 37.623 38.000 0.071 0.000 1.079 89 I HN 0.300 nan 8.210 nan 0.000 0.425 90 A N 0.935 123.752 122.820 -0.006 0.000 1.933 90 A HA -0.131 4.186 4.320 -0.004 0.000 0.218 90 A C 2.566 180.153 177.584 0.006 0.000 1.175 90 A CA 1.741 53.790 52.037 0.021 0.000 0.628 90 A CB -0.731 18.303 19.000 0.055 0.000 0.814 90 A HN 0.416 nan 8.150 nan 0.000 0.444 91 A N -0.636 122.160 122.820 -0.039 0.000 1.933 91 A HA 0.013 4.331 4.320 -0.004 0.000 0.218 91 A C 2.195 179.813 177.584 0.057 0.000 1.175 91 A CA 1.743 53.774 52.037 -0.010 0.000 0.628 91 A CB -0.768 18.210 19.000 -0.036 0.000 0.814 91 A HN 0.370 nan 8.150 nan 0.000 0.444 92 V N 0.739 120.711 119.914 0.096 0.000 2.453 92 V HA -0.215 3.902 4.120 -0.004 0.000 0.247 92 V C 2.188 178.373 176.094 0.151 0.000 1.048 92 V CA 1.980 64.386 62.300 0.177 0.000 1.049 92 V CB -0.769 31.155 31.823 0.169 0.000 0.672 92 V HN 0.600 nan 8.190 nan 0.000 0.457 93 N N -0.076 118.666 118.700 0.069 0.000 2.300 93 N HA -0.123 4.614 4.740 -0.004 0.000 0.179 93 N C 2.047 177.586 175.510 0.049 0.000 1.016 93 N CA 0.851 53.918 53.050 0.029 0.000 0.876 93 N CB -0.075 38.422 38.487 0.015 0.000 0.979 93 N HN 0.441 nan 8.380 nan 0.000 0.432 94 R N 1.719 122.259 120.500 0.067 0.000 2.096 94 R HA -0.101 4.236 4.340 -0.004 0.000 0.240 94 R C -0.954 175.388 176.300 0.068 0.000 1.139 94 R CA 1.558 57.694 56.100 0.059 0.000 0.952 94 R CB -0.903 29.427 30.300 0.050 0.000 0.854 94 R HN 0.129 nan 8.270 nan 0.000 0.436 95 P HA -0.044 nan 4.420 nan 0.000 0.230 95 P C 0.560 177.916 177.300 0.094 0.000 1.158 95 P CA 0.778 63.951 63.100 0.121 0.000 0.769 95 P CB 0.110 31.932 31.700 0.203 0.000 0.807 96 L N -1.937 119.314 121.223 0.046 0.000 2.509 96 L HA -0.009 4.329 4.340 -0.004 0.000 0.222 96 L C 2.170 179.012 176.870 -0.047 0.000 1.123 96 L CA 0.849 55.671 54.840 -0.029 0.000 0.856 96 L CB -0.935 41.069 42.059 -0.091 0.000 0.985 96 L HN -0.169 nan 8.230 nan 0.000 0.456 97 V N -0.615 119.280 119.914 -0.032 0.000 2.307 97 V HA -0.244 3.873 4.120 -0.004 0.000 0.245 97 V C 2.092 178.097 176.094 -0.148 0.000 1.045 97 V CA 1.703 63.952 62.300 -0.085 0.000 1.024 97 V CB -0.403 31.398 31.823 -0.038 0.000 0.651 97 V HN 0.359 nan 8.190 nan 0.000 0.449 98 D N 0.794 121.172 120.400 -0.037 0.000 2.104 98 D HA -0.125 4.512 4.640 -0.004 0.000 0.194 98 D C 2.205 178.476 176.300 -0.048 0.000 0.994 98 D CA 1.768 55.769 54.000 0.003 0.000 0.830 98 D CB -0.688 40.173 40.800 0.103 0.000 0.959 98 D HN 0.453 nan 8.370 nan 0.000 0.452 99 G N -0.302 108.477 108.800 -0.035 0.000 2.422 99 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.218 99 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.218 99 G C 1.684 176.547 174.900 -0.062 0.000 1.146 99 G CA 1.388 46.466 45.100 -0.036 0.000 0.769 99 G HN 0.245 nan 8.290 nan 0.000 0.547 100 T N 1.406 115.905 114.554 -0.092 0.000 2.857 100 T HA -0.034 4.314 4.350 -0.004 0.000 0.266 100 T C 2.538 177.169 174.700 -0.116 0.000 1.048 100 T CA 0.957 62.997 62.100 -0.100 0.000 1.139 100 T CB -0.126 68.676 68.868 -0.110 0.000 0.874 100 T HN 0.031 nan 8.240 nan 0.000 0.455 101 M N 1.362 120.849 119.600 -0.188 0.000 2.132 101 M HA 0.088 4.565 4.480 -0.004 0.000 0.263 101 M C 2.829 179.077 176.300 -0.087 0.000 1.065 101 M CA 1.263 56.438 55.300 -0.208 0.000 1.122 101 M CB -1.547 30.760 32.600 -0.489 0.000 1.365 101 M HN 0.307 nan 8.290 nan 0.000 0.411 102 A N 0.181 122.968 122.820 -0.055 0.000 1.902 102 A HA -0.163 4.154 4.320 -0.004 0.000 0.217 102 A C 2.236 179.820 177.584 0.001 0.000 1.181 102 A CA 1.439 53.473 52.037 -0.005 0.000 0.623 102 A CB -0.930 18.073 19.000 0.006 0.000 0.818 102 A HN 0.420 nan 8.150 nan 0.000 0.443 103 L N -0.145 121.071 121.223 -0.012 0.000 2.046 103 L HA -0.088 4.249 4.340 -0.004 0.000 0.208 103 L C 2.361 179.263 176.870 0.054 0.000 1.077 103 L CA 1.790 56.635 54.840 0.008 0.000 0.747 103 L CB -0.547 41.495 42.059 -0.028 0.000 0.896 103 L HN 0.141 nan 8.230 nan 0.000 0.432 104 V N 0.007 119.936 119.914 0.025 0.000 2.407 104 V HA -0.289 3.828 4.120 -0.004 0.000 0.248 104 V C 2.226 178.344 176.094 0.040 0.000 1.055 104 V CA 1.943 64.268 62.300 0.042 0.000 1.049 104 V CB -0.784 31.030 31.823 -0.014 0.000 0.662 104 V HN 0.464 nan 8.190 nan 0.000 0.455 105 D N -0.089 120.325 120.400 0.024 0.000 2.144 105 D HA -0.141 4.496 4.640 -0.004 0.000 0.199 105 D C 1.879 178.202 176.300 0.038 0.000 0.984 105 D CA 1.328 55.342 54.000 0.023 0.000 0.834 105 D CB -0.260 40.553 40.800 0.021 0.000 0.955 105 D HN 0.440 nan 8.370 nan 0.000 0.465 106 D N -0.937 119.499 120.400 0.060 0.000 2.137 106 D HA -0.109 4.528 4.640 -0.004 0.000 0.202 106 D C 1.809 178.187 176.300 0.130 0.000 0.970 106 D CA 0.570 54.617 54.000 0.078 0.000 0.837 106 D CB -0.233 40.610 40.800 0.072 0.000 0.981 106 D HN 0.246 nan 8.370 nan 0.000 0.475 107 Y N 1.155 121.453 120.300 -0.003 0.000 2.397 107 Y HA 0.131 4.677 4.550 -0.007 0.000 0.292 107 Y C 0.015 175.916 175.900 0.001 0.000 1.115 107 Y CA 0.522 58.624 58.100 0.003 0.000 1.208 107 Y CB 0.279 38.739 38.460 -0.000 0.000 1.046 107 Y HN -0.254 nan 8.280 nan 0.000 0.552 108 R N 0.350 120.830 120.500 -0.033 0.000 3.152 108 R HA -0.147 4.190 4.340 -0.004 0.000 0.252 108 R C -2.738 173.402 176.300 -0.265 0.000 0.930 108 R CA 0.345 56.370 56.100 -0.124 0.000 0.642 108 R CB -1.967 28.273 30.300 -0.100 0.000 1.205 108 R HN 0.306 nan 8.270 nan 0.000 0.452 109 P HA 0.002 nan 4.420 nan 0.000 0.272 109 P C -0.192 177.002 177.300 -0.176 0.000 1.223 109 P CA -0.042 62.907 63.100 -0.251 0.000 0.784 109 P CB 0.646 32.318 31.700 -0.048 0.000 0.923 110 D N 0.219 120.509 120.400 -0.182 0.000 2.354 110 D HA 0.128 4.765 4.640 -0.004 0.000 0.209 110 D C 0.354 176.567 176.300 -0.144 0.000 1.015 110 D CA 0.815 54.732 54.000 -0.139 0.000 0.867 110 D CB 0.374 41.097 40.800 -0.128 0.000 0.933 110 D HN 0.165 nan 8.370 nan 0.000 0.520 111 L N 0.235 121.348 121.223 -0.184 0.000 2.545 111 L HA 0.302 4.640 4.340 -0.004 0.000 0.258 111 L C -1.880 174.837 176.870 -0.256 0.000 0.942 111 L CA -0.675 54.033 54.840 -0.220 0.000 0.855 111 L CB 2.379 44.256 42.059 -0.303 0.000 1.374 111 L HN -0.362 nan 8.230 nan 0.000 0.411 112 V N 4.763 124.544 119.914 -0.221 0.000 2.448 112 V HA 0.636 4.753 4.120 -0.004 0.000 0.295 112 V C -0.654 175.296 176.094 -0.240 0.000 1.025 112 V CA -0.651 61.515 62.300 -0.222 0.000 0.859 112 V CB 1.927 33.676 31.823 -0.124 0.000 0.988 112 V HN 0.529 nan 8.190 nan 0.000 0.431 113 V N 6.498 126.143 119.914 -0.449 0.000 2.384 113 V HA 0.557 4.675 4.120 -0.004 0.000 0.287 113 V C -0.725 175.291 176.094 -0.130 0.000 1.020 113 V CA -0.625 61.448 62.300 -0.379 0.000 0.850 113 V CB 1.140 32.514 31.823 -0.749 0.000 0.987 113 V HN 0.873 nan 8.190 nan 0.000 0.436 114 Y N 2.134 122.360 120.300 -0.123 0.000 2.545 114 Y HA 0.861 5.408 4.550 -0.005 0.000 0.348 114 Y C -0.197 175.715 175.900 0.020 0.000 1.002 114 Y CA -1.553 56.516 58.100 -0.051 0.000 1.039 114 Y CB 1.256 39.662 38.460 -0.089 0.000 1.271 114 Y HN 0.709 nan 8.280 nan 0.000 0.467 115 E N 0.870 121.092 120.200 0.036 0.000 2.349 115 E HA 0.140 4.487 4.350 -0.004 0.000 0.262 115 E C 0.704 177.357 176.600 0.088 0.000 1.088 115 E CA -0.574 55.840 56.400 0.024 0.000 0.899 115 E CB 1.285 31.078 29.700 0.156 0.000 1.044 115 E HN 0.850 nan 8.360 nan 0.000 0.420 116 Q N 1.720 121.569 119.800 0.083 0.000 2.197 116 Q HA -0.159 4.179 4.340 -0.004 0.000 0.207 116 Q C 1.596 177.762 176.000 0.276 0.000 0.984 116 Q CA 1.912 57.820 55.803 0.176 0.000 0.869 116 Q CB -0.523 28.286 28.738 0.118 0.000 0.906 116 Q HN 0.870 nan 8.270 nan 0.000 0.426 117 G N -0.358 108.564 108.800 0.204 0.000 2.572 117 G HA2 0.053 4.011 3.960 -0.004 0.000 0.216 117 G HA3 0.053 4.011 3.960 -0.004 0.000 0.216 117 G C 0.420 175.369 174.900 0.083 0.000 1.133 117 G CA 0.379 45.543 45.100 0.106 0.000 0.791 117 G HN 0.382 nan 8.290 nan 0.000 0.538 118 A N 0.711 123.623 122.820 0.153 0.000 3.016 118 A HA 0.526 4.843 4.320 -0.004 0.000 0.303 118 A C 1.547 179.157 177.584 0.043 0.000 1.507 118 A CA 0.058 52.140 52.037 0.074 0.000 1.196 118 A CB -0.200 18.841 19.000 0.068 0.000 1.169 118 A HN 0.077 nan 8.150 nan 0.000 0.544 119 T N 0.513 115.097 114.554 0.050 0.000 2.778 119 T HA -0.185 4.162 4.350 -0.004 0.000 0.269 119 T C 1.922 176.496 174.700 -0.210 0.000 1.050 119 T CA 1.786 63.826 62.100 -0.100 0.000 1.137 119 T CB -0.272 68.665 68.868 0.115 0.000 0.860 119 T HN 0.509 nan 8.240 nan 0.000 0.468 120 V N 1.635 121.472 119.914 -0.128 0.000 2.453 120 V HA -0.149 3.968 4.120 -0.004 0.000 0.252 120 V C 2.505 178.470 176.094 -0.214 0.000 1.068 120 V CA 2.303 64.516 62.300 -0.145 0.000 1.070 120 V CB -1.108 30.653 31.823 -0.103 0.000 0.664 120 V HN 0.592 nan 8.190 nan 0.000 0.461 121 G N -0.574 108.067 108.800 -0.265 0.000 2.422 121 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.218 121 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.218 121 G C 1.536 176.092 174.900 -0.574 0.000 1.146 121 G CA 1.133 46.026 45.100 -0.344 0.000 0.769 121 G HN 0.534 nan 8.290 nan 0.000 0.547 122 L N -0.090 120.645 121.223 -0.812 0.000 2.056 122 L HA 0.051 4.389 4.340 -0.004 0.000 0.207 122 L C 2.865 179.527 176.870 -0.346 0.000 1.078 122 L CA 0.468 54.917 54.840 -0.651 0.000 0.749 122 L CB -0.273 41.383 42.059 -0.671 0.000 0.901 122 L HN 0.189 nan 8.230 nan 0.000 0.433 123 L N -0.687 120.371 121.223 -0.276 0.000 2.083 123 L HA -0.183 4.154 4.340 -0.004 0.000 0.209 123 L C 2.853 179.624 176.870 -0.164 0.000 1.083 123 L CA 1.037 55.771 54.840 -0.177 0.000 0.752 123 L CB -0.812 41.162 42.059 -0.141 0.000 0.899 123 L HN 0.245 nan 8.230 nan 0.000 0.433 124 A N 0.313 123.022 122.820 -0.185 0.000 1.902 124 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 124 A C 2.564 180.071 177.584 -0.130 0.000 1.181 124 A CA 1.733 53.682 52.037 -0.146 0.000 0.623 124 A CB -0.656 18.264 19.000 -0.135 0.000 0.818 124 A HN 0.387 nan 8.150 nan 0.000 0.443 125 A N -0.294 122.430 122.820 -0.161 0.000 1.933 125 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 125 A C 1.834 179.353 177.584 -0.108 0.000 1.175 125 A CA 2.160 54.117 52.037 -0.134 0.000 0.628 125 A CB -0.690 18.216 19.000 -0.157 0.000 0.814 125 A HN 0.555 nan 8.150 nan 0.000 0.444 126 D N -1.067 119.264 120.400 -0.116 0.000 2.117 126 D HA -0.158 4.479 4.640 -0.004 0.000 0.198 126 D C 2.123 178.385 176.300 -0.064 0.000 0.982 126 D CA 1.290 55.240 54.000 -0.084 0.000 0.828 126 D CB -0.031 40.719 40.800 -0.083 0.000 0.967 126 D HN 0.302 nan 8.370 nan 0.000 0.464 127 R N 0.392 120.851 120.500 -0.068 0.000 2.096 127 R HA -0.052 4.286 4.340 -0.004 0.000 0.240 127 R C 1.886 178.161 176.300 -0.042 0.000 1.139 127 R CA 1.903 57.974 56.100 -0.048 0.000 0.952 127 R CB -0.760 29.504 30.300 -0.060 0.000 0.854 127 R HN 0.169 nan 8.270 nan 0.000 0.436 128 A N -1.030 121.758 122.820 -0.053 0.000 2.067 128 A HA 0.227 4.544 4.320 -0.004 0.000 0.217 128 A C 1.449 179.004 177.584 -0.048 0.000 1.156 128 A CA 0.850 52.857 52.037 -0.048 0.000 0.683 128 A CB -0.606 18.360 19.000 -0.057 0.000 0.808 128 A HN 0.642 nan 8.150 nan 0.000 0.455 129 G N -0.898 107.872 108.800 -0.050 0.000 2.225 129 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.264 129 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.264 129 G C 0.175 175.045 174.900 -0.049 0.000 1.060 129 G CA 0.766 45.839 45.100 -0.045 0.000 0.833 129 G HN 1.831 nan 8.290 nan 0.000 0.498 130 V N -3.922 115.956 119.914 -0.061 0.000 3.141 130 V HA 0.978 5.096 4.120 -0.004 0.000 0.312 130 V C -2.140 173.914 176.094 -0.067 0.000 1.157 130 V CA -2.415 59.846 62.300 -0.064 0.000 1.041 130 V CB 2.044 33.820 31.823 -0.079 0.000 1.071 130 V HN 0.131 nan 8.190 nan 0.000 0.441 131 P HA 0.456 nan 4.420 nan 0.000 0.271 131 P C -0.625 176.637 177.300 -0.063 0.000 1.218 131 P CA 0.216 63.284 63.100 -0.054 0.000 0.780 131 P CB 1.072 32.748 31.700 -0.040 0.000 0.901 132 A N 2.287 125.086 122.820 -0.035 0.000 2.350 132 A HA 0.611 4.929 4.320 -0.004 0.000 0.324 132 A C -0.845 176.775 177.584 0.061 0.000 1.118 132 A CA -0.662 51.390 52.037 0.024 0.000 0.783 132 A CB 1.323 20.340 19.000 0.029 0.000 1.236 132 A HN 0.319 nan 8.150 nan 0.000 0.457 133 V N 2.306 122.243 119.914 0.039 0.000 2.487 133 V HA 0.406 4.524 4.120 -0.004 0.000 0.298 133 V C -0.045 175.892 176.094 -0.262 0.000 1.028 133 V CA -0.483 61.776 62.300 -0.069 0.000 0.860 133 V CB 1.555 33.342 31.823 -0.059 0.000 0.991 133 V HN 0.989 nan 8.190 nan 0.000 0.427 134 Q N 4.336 123.911 119.800 -0.376 0.000 2.257 134 Q HA 0.441 4.778 4.340 -0.004 0.000 0.255 134 Q C -0.462 175.321 176.000 -0.362 0.000 0.920 134 Q CA -0.701 54.665 55.803 -0.728 0.000 0.927 134 Q CB 1.167 29.624 28.738 -0.468 0.000 1.229 134 Q HN 0.596 nan 8.270 nan 0.000 0.433 135 R N 3.950 124.255 120.500 -0.326 0.000 2.265 135 R HA 0.317 4.654 4.340 -0.004 0.000 0.328 135 R C -1.108 175.175 176.300 -0.029 0.000 0.969 135 R CA -0.483 55.566 56.100 -0.085 0.000 0.832 135 R CB 0.582 30.887 30.300 0.009 0.000 1.139 135 R HN 0.738 nan 8.270 nan 0.000 0.457 136 N N 1.834 120.539 118.700 0.008 0.000 2.424 136 N HA 0.173 4.910 4.740 -0.004 0.000 0.257 136 N C -0.538 175.022 175.510 0.084 0.000 1.250 136 N CA -0.086 52.985 53.050 0.036 0.000 0.946 136 N CB 0.827 39.313 38.487 -0.002 0.000 1.175 136 N HN 0.386 nan 8.380 nan 0.000 0.477 137 Q N 0.497 120.363 119.800 0.109 0.000 2.356 137 Q HA 0.423 4.761 4.340 -0.004 0.000 0.270 137 Q C 0.234 176.238 176.000 0.007 0.000 1.058 137 Q CA -0.476 55.408 55.803 0.137 0.000 0.802 137 Q CB 1.866 30.766 28.738 0.271 0.000 1.303 137 Q HN 0.691 nan 8.270 nan 0.000 0.444 138 S N 1.373 116.875 115.700 -0.331 0.000 3.711 138 S HA -0.307 4.160 4.470 -0.004 0.000 0.625 138 S C 0.654 174.501 174.600 -1.255 0.000 2.458 138 S CA 1.417 59.040 58.200 -0.963 0.000 4.059 138 S CB -1.096 61.676 63.200 -0.714 0.000 0.257 138 S HN 0.927 nan 8.310 nan 0.000 0.974 139 A N -0.517 121.744 122.820 -0.933 0.000 2.538 139 A HA 0.342 4.660 4.320 -0.004 0.000 0.269 139 A C -0.010 177.426 177.584 -0.248 0.000 1.231 139 A CA -0.346 51.370 52.037 -0.537 0.000 0.948 139 A CB 0.046 18.863 19.000 -0.304 0.000 1.110 139 A HN 0.502 nan 8.150 nan 0.000 0.529 140 W N 1.994 123.195 121.300 -0.164 0.000 2.295 140 W HA 0.126 4.783 4.660 -0.005 0.000 0.335 140 W C 0.038 176.517 176.519 -0.066 0.000 1.351 140 W CA 0.193 57.488 57.345 -0.084 0.000 1.273 140 W CB 0.330 29.754 29.460 -0.061 0.000 1.214 140 W HN 0.195 nan 8.180 nan 0.000 0.563 141 R N 2.071 122.685 120.500 0.191 0.000 2.357 141 R HA 0.157 4.495 4.340 -0.004 0.000 0.296 141 R C 1.184 177.541 176.300 0.095 0.000 1.052 141 R CA -0.191 55.973 56.100 0.108 0.000 0.988 141 R CB 0.511 30.858 30.300 0.078 0.000 1.025 141 R HN 0.408 nan 8.270 nan 0.000 0.469 142 T N 2.442 117.029 114.554 0.055 0.000 2.701 142 T HA -0.081 4.266 4.350 -0.004 0.000 0.263 142 T C 0.785 175.490 174.700 0.009 0.000 1.040 142 T CA 0.867 62.977 62.100 0.016 0.000 1.147 142 T CB -0.040 68.856 68.868 0.047 0.000 0.865 142 T HN 0.586 nan 8.240 nan 0.000 0.426 143 R N -0.406 120.113 120.500 0.033 0.000 3.750 143 R HA -0.205 4.132 4.340 -0.004 0.000 0.495 143 R C 1.394 177.713 176.300 0.031 0.000 0.241 143 R CA 1.061 57.183 56.100 0.035 0.000 1.551 143 R CB -1.627 28.700 30.300 0.044 0.000 0.956 143 R HN 0.504 nan 8.270 nan 0.000 0.584 144 G N 0.467 109.285 108.800 0.031 0.000 3.448 144 G HA2 0.215 4.172 3.960 -0.004 0.000 0.261 144 G HA3 0.215 4.172 3.960 -0.004 0.000 0.261 144 G C 1.179 176.091 174.900 0.020 0.000 1.173 144 G CA 0.424 45.545 45.100 0.035 0.000 0.835 144 G HN 0.512 nan 8.290 nan 0.000 0.534 145 M N -1.307 118.268 119.600 -0.041 0.000 2.149 145 M HA -0.095 4.382 4.480 -0.004 0.000 0.261 145 M C 2.000 178.244 176.300 -0.093 0.000 1.064 145 M CA 1.357 56.602 55.300 -0.092 0.000 1.102 145 M CB -0.698 31.779 32.600 -0.206 0.000 1.369 145 M HN 0.078 nan 8.290 nan 0.000 0.408 146 H N 0.986 120.092 119.070 0.060 0.000 2.395 146 H HA 0.076 4.629 4.556 -0.004 0.000 0.299 146 H C 2.206 177.555 175.328 0.034 0.000 1.070 146 H CA 1.535 57.609 56.048 0.043 0.000 1.356 146 H CB -0.360 29.417 29.762 0.026 0.000 1.401 146 H HN 0.544 nan 8.280 nan 0.000 0.524 147 R N 0.157 120.734 120.500 0.128 0.000 2.081 147 R HA -0.110 4.227 4.340 -0.004 0.000 0.235 147 R C 2.642 178.972 176.300 0.050 0.000 1.131 147 R CA 1.317 57.457 56.100 0.067 0.000 0.960 147 R CB -0.190 30.135 30.300 0.042 0.000 0.856 147 R HN 0.106 nan 8.270 nan 0.000 0.436 148 S N 0.845 116.588 115.700 0.072 0.000 2.348 148 S HA -0.123 4.344 4.470 -0.004 0.000 0.221 148 S C 1.961 176.679 174.600 0.196 0.000 1.033 148 S CA 1.139 59.401 58.200 0.103 0.000 1.010 148 S CB -0.135 63.155 63.200 0.150 0.000 0.891 148 S HN 0.206 nan 8.310 nan 0.000 0.442 149 I N 1.712 122.408 120.570 0.210 0.000 2.226 149 I HA -0.172 3.995 4.170 -0.004 0.000 0.245 149 I C 2.789 179.042 176.117 0.227 0.000 1.100 149 I CA 1.200 62.658 61.300 0.264 0.000 1.374 149 I CB -0.502 37.609 38.000 0.184 0.000 1.057 149 I HN 0.399 nan 8.210 nan 0.000 0.413 150 A N 0.501 123.398 122.820 0.128 0.000 2.019 150 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 150 A C 2.453 180.043 177.584 0.009 0.000 1.164 150 A CA 2.005 54.080 52.037 0.064 0.000 0.644 150 A CB -0.816 18.205 19.000 0.035 0.000 0.805 150 A HN 0.550 nan 8.150 nan 0.000 0.449 151 S N -1.204 114.453 115.700 -0.071 0.000 2.442 151 S HA -0.076 4.391 4.470 -0.004 0.000 0.236 151 S C 1.339 175.726 174.600 -0.356 0.000 1.007 151 S CA 1.255 59.297 58.200 -0.263 0.000 0.965 151 S CB -0.651 62.297 63.200 -0.420 0.000 0.773 151 S HN 0.417 nan 8.310 nan 0.000 0.504 152 F N 0.715 120.661 119.950 -0.006 0.000 2.746 152 F HA 0.487 5.012 4.527 -0.005 0.000 0.297 152 F C 1.324 177.120 175.800 -0.007 0.000 1.113 152 F CA -0.028 57.963 58.000 -0.014 0.000 1.367 152 F CB 0.085 39.069 39.000 -0.026 0.000 1.111 152 F HN 0.149 nan 8.300 nan 0.000 0.590 153 L N -0.403 120.905 121.223 0.142 0.000 2.872 153 L HA 0.120 4.457 4.340 -0.004 0.000 0.245 153 L C 2.091 178.993 176.870 0.052 0.000 1.211 153 L CA 0.103 54.999 54.840 0.094 0.000 1.013 153 L CB -0.315 41.793 42.059 0.082 0.000 1.326 153 L HN 0.092 nan 8.230 nan 0.000 0.525 154 T N -0.096 114.475 114.554 0.028 0.000 2.788 154 T HA -0.198 4.149 4.350 -0.004 0.000 0.268 154 T C 1.663 176.367 174.700 0.007 0.000 1.044 154 T CA 2.052 64.153 62.100 0.001 0.000 1.139 154 T CB -0.045 68.804 68.868 -0.031 0.000 0.867 154 T HN 0.583 nan 8.240 nan 0.000 0.454 155 D N 1.237 121.645 120.400 0.013 0.000 2.117 155 D HA -0.124 4.514 4.640 -0.004 0.000 0.197 155 D C 2.232 178.536 176.300 0.006 0.000 0.987 155 D CA 1.029 55.031 54.000 0.004 0.000 0.829 155 D CB -0.783 40.022 40.800 0.007 0.000 0.961 155 D HN 0.456 nan 8.370 nan 0.000 0.460 156 L N -0.485 120.762 121.223 0.040 0.000 2.109 156 L HA -0.026 4.311 4.340 -0.004 0.000 0.207 156 L C 2.919 179.860 176.870 0.118 0.000 1.086 156 L CA 0.741 55.636 54.840 0.091 0.000 0.760 156 L CB -0.329 41.813 42.059 0.137 0.000 0.910 156 L HN -0.061 nan 8.230 nan 0.000 0.437 157 M N -0.603 119.040 119.600 0.071 0.000 2.175 157 M HA -0.203 4.275 4.480 -0.004 0.000 0.264 157 M C 1.834 178.154 176.300 0.033 0.000 1.063 157 M CA 1.584 56.919 55.300 0.058 0.000 1.119 157 M CB -0.433 32.180 32.600 0.023 0.000 1.377 157 M HN 0.175 nan 8.290 nan 0.000 0.415 158 D N 0.803 121.206 120.400 0.005 0.000 2.084 158 D HA -0.186 4.451 4.640 -0.004 0.000 0.194 158 D C 1.883 178.158 176.300 -0.041 0.000 0.990 158 D CA 1.473 55.463 54.000 -0.016 0.000 0.826 158 D CB -0.018 40.769 40.800 -0.022 0.000 0.971 158 D HN 0.202 nan 8.370 nan 0.000 0.453 159 K N -0.811 119.539 120.400 -0.082 0.000 2.032 159 K HA -0.192 4.126 4.320 -0.004 0.000 0.209 159 K C 1.728 178.180 176.600 -0.246 0.000 1.048 159 K CA 1.375 57.547 56.287 -0.192 0.000 0.927 159 K CB -0.163 32.165 32.500 -0.288 0.000 0.712 159 K HN 0.347 nan 8.250 nan 0.000 0.441 160 H N 0.539 119.600 119.070 -0.016 0.000 2.539 160 H HA 0.080 4.634 4.556 -0.004 0.000 0.267 160 H C -0.041 175.274 175.328 -0.022 0.000 0.982 160 H CA 0.575 56.612 56.048 -0.019 0.000 1.146 160 H CB 0.287 30.036 29.762 -0.022 0.000 1.382 160 H HN 0.347 nan 8.280 nan 0.000 0.577 161 Q N 0.069 119.899 119.800 0.051 0.000 2.463 161 Q HA -0.135 4.203 4.340 -0.004 0.000 0.299 161 Q C -0.468 175.545 176.000 0.022 0.000 1.353 161 Q CA 0.465 56.283 55.803 0.024 0.000 0.828 161 Q CB -1.831 26.914 28.738 0.013 0.000 1.157 161 Q HN 0.292 nan 8.270 nan 0.000 0.436 162 V N -3.585 116.344 119.914 0.024 0.000 2.769 162 V HA 0.867 4.984 4.120 -0.004 0.000 0.312 162 V C 0.248 176.334 176.094 -0.013 0.000 1.061 162 V CA -0.785 61.514 62.300 -0.001 0.000 0.931 162 V CB 2.413 34.230 31.823 -0.010 0.000 1.010 162 V HN 0.171 nan 8.190 nan 0.000 0.433 163 S N 2.488 118.172 115.700 -0.027 0.000 2.747 163 S HA 0.767 5.235 4.470 -0.004 0.000 0.300 163 S C -0.603 173.968 174.600 -0.049 0.000 1.121 163 S CA -0.569 57.612 58.200 -0.031 0.000 0.995 163 S CB 1.592 64.775 63.200 -0.028 0.000 1.113 163 S HN 0.889 nan 8.310 nan 0.000 0.547 164 L N 3.947 125.142 121.223 -0.047 0.000 2.255 164 L HA 0.498 4.835 4.340 -0.004 0.000 0.289 164 L C -2.178 174.653 176.870 -0.065 0.000 1.046 164 L CA -1.431 53.369 54.840 -0.066 0.000 0.816 164 L CB 0.314 42.349 42.059 -0.041 0.000 1.197 164 L HN 0.397 nan 8.230 nan 0.000 0.427 165 P HA 0.345 nan 4.420 nan 0.000 0.281 165 P C -1.205 176.055 177.300 -0.067 0.000 1.281 165 P CA -0.637 62.420 63.100 -0.072 0.000 0.811 165 P CB 0.967 32.616 31.700 -0.086 0.000 1.154 166 E N 0.782 120.958 120.200 -0.039 0.000 2.242 166 E HA 0.322 4.670 4.350 -0.004 0.000 0.275 166 E C -1.942 174.649 176.600 -0.016 0.000 1.002 166 E CA -1.688 54.703 56.400 -0.017 0.000 0.841 166 E CB 0.292 29.988 29.700 -0.007 0.000 1.109 166 E HN 0.406 nan 8.360 nan 0.000 0.394 167 P HA -0.009 nan 4.420 nan 0.000 0.272 167 P C 0.978 178.256 177.300 -0.037 0.000 1.223 167 P CA -0.117 63.001 63.100 0.030 0.000 0.784 167 P CB 0.753 32.505 31.700 0.087 0.000 0.923 168 V N -1.267 118.614 119.914 -0.055 0.000 3.129 168 V HA 0.397 4.514 4.120 -0.004 0.000 0.259 168 V C 0.628 176.611 176.094 -0.186 0.000 1.116 168 V CA 1.089 63.337 62.300 -0.086 0.000 1.127 168 V CB -0.975 30.817 31.823 -0.051 0.000 0.742 168 V HN 0.738 nan 8.190 nan 0.000 0.474 169 A N -0.980 121.690 122.820 -0.250 0.000 2.604 169 A HA 0.757 5.075 4.320 -0.004 0.000 0.295 169 A C -0.485 176.871 177.584 -0.380 0.000 1.067 169 A CA -0.212 51.521 52.037 -0.508 0.000 0.683 169 A CB 1.575 20.122 19.000 -0.756 0.000 1.281 169 A HN 0.205 nan 8.150 nan 0.000 0.407 170 T N 1.299 115.581 114.554 -0.453 0.000 2.893 170 T HA 0.643 4.990 4.350 -0.004 0.000 0.293 170 T C -0.812 173.749 174.700 -0.233 0.000 1.027 170 T CA -0.129 61.807 62.100 -0.274 0.000 0.988 170 T CB 0.987 69.733 68.868 -0.203 0.000 1.043 170 T HN 0.479 nan 8.240 nan 0.000 0.461 171 I N 2.603 123.112 120.570 -0.101 0.000 2.410 171 I HA 0.313 4.480 4.170 -0.004 0.000 0.286 171 I C 0.315 176.429 176.117 -0.005 0.000 1.009 171 I CA -0.951 60.361 61.300 0.020 0.000 1.111 171 I CB 1.503 39.582 38.000 0.132 0.000 1.262 171 I HN 0.416 nan 8.210 nan 0.000 0.443 172 E N 3.007 123.163 120.200 -0.073 0.000 2.408 172 E HA 0.066 4.413 4.350 -0.004 0.000 0.259 172 E C 0.697 177.370 176.600 0.121 0.000 1.110 172 E CA 0.096 56.458 56.400 -0.064 0.000 0.929 172 E CB 1.514 31.049 29.700 -0.274 0.000 0.971 172 E HN 0.584 nan 8.360 nan 0.000 0.438 173 S N 1.730 117.507 115.700 0.128 0.000 2.412 173 S HA 0.054 4.521 4.470 -0.004 0.000 0.223 173 S C 0.498 175.352 174.600 0.424 0.000 1.048 173 S CA 0.126 58.477 58.200 0.253 0.000 0.954 173 S CB 0.122 63.379 63.200 0.095 0.000 0.840 173 S HN 0.312 nan 8.310 nan 0.000 0.503 174 F N 3.039 123.059 119.950 0.118 0.000 2.380 174 F HA 0.510 5.034 4.527 -0.005 0.000 0.325 174 F C -1.897 174.049 175.800 0.244 0.000 1.136 174 F CA -3.175 54.884 58.000 0.098 0.000 1.171 174 F CB -0.004 39.021 39.000 0.041 0.000 1.230 174 F HN 0.119 nan 8.300 nan 0.000 0.554 175 P HA 0.178 nan 4.420 nan 0.000 0.274 175 P C -2.396 174.914 177.300 0.015 0.000 1.237 175 P CA -1.374 61.794 63.100 0.113 0.000 0.793 175 P CB 0.570 32.265 31.700 -0.008 0.000 0.977 176 P HA -0.214 nan 4.420 nan 0.000 0.216 176 P C 1.836 179.087 177.300 -0.082 0.000 1.154 176 P CA 2.221 65.079 63.100 -0.403 0.000 0.865 176 P CB -0.390 30.917 31.700 -0.655 0.000 0.789 177 S N -1.030 114.614 115.700 -0.093 0.000 2.423 177 S HA -0.084 4.384 4.470 -0.004 0.000 0.231 177 S C 1.710 176.300 174.600 -0.016 0.000 1.014 177 S CA 0.963 59.133 58.200 -0.050 0.000 0.965 177 S CB -1.471 61.688 63.200 -0.067 0.000 0.785 177 S HN 0.103 nan 8.310 nan 0.000 0.495 178 L N 0.528 121.752 121.223 0.001 0.000 2.591 178 L HA 0.316 4.654 4.340 -0.004 0.000 0.228 178 L C 1.525 178.489 176.870 0.157 0.000 1.133 178 L CA 0.171 55.022 54.840 0.018 0.000 0.880 178 L CB -0.271 41.699 42.059 -0.147 0.000 1.033 178 L HN 0.322 nan 8.230 nan 0.000 0.450 179 L N -0.756 120.570 121.223 0.173 0.000 2.592 179 L HA 0.083 4.420 4.340 -0.004 0.000 0.227 179 L C 1.238 178.167 176.870 0.099 0.000 1.127 179 L CA -0.036 54.908 54.840 0.172 0.000 0.884 179 L CB 0.053 42.249 42.059 0.228 0.000 1.065 179 L HN 0.226 nan 8.230 nan 0.000 0.457 180 L N -0.895 120.367 121.223 0.065 0.000 5.891 180 L HA -0.394 3.944 4.340 -0.004 0.000 0.053 180 L C 1.224 178.121 176.870 0.045 0.000 2.528 180 L CA 1.315 56.177 54.840 0.037 0.000 1.612 180 L CB -0.903 41.170 42.059 0.023 0.000 2.817 180 L HN 0.199 nan 8.230 nan 0.000 0.990 181 E N 0.732 120.955 120.200 0.039 0.000 2.463 181 E HA 0.318 4.665 4.350 -0.004 0.000 0.193 181 E C 0.317 176.948 176.600 0.051 0.000 1.041 181 E CA 0.721 57.146 56.400 0.042 0.000 0.879 181 E CB 0.448 30.166 29.700 0.030 0.000 0.997 181 E HN 0.466 nan 8.360 nan 0.000 0.478 182 A N 1.397 124.252 122.820 0.059 0.000 2.425 182 A HA 0.139 4.456 4.320 -0.004 0.000 0.249 182 A C 0.255 177.883 177.584 0.073 0.000 1.084 182 A CA -0.309 51.764 52.037 0.059 0.000 0.781 182 A CB 0.297 19.328 19.000 0.053 0.000 1.019 182 A HN -0.075 nan 8.150 nan 0.000 0.490 183 E N 2.096 122.332 120.200 0.061 0.000 2.351 183 E HA 0.313 4.661 4.350 -0.004 0.000 0.266 183 E C -2.259 174.379 176.600 0.063 0.000 1.031 183 E CA -1.172 55.267 56.400 0.064 0.000 0.911 183 E CB 0.134 29.862 29.700 0.047 0.000 0.986 183 E HN 0.386 nan 8.360 nan 0.000 0.446 184 P HA 0.026 nan 4.420 nan 0.000 0.269 184 P C -0.332 176.946 177.300 -0.036 0.000 1.215 184 P CA 0.208 63.329 63.100 0.034 0.000 0.780 184 P CB 0.627 32.402 31.700 0.124 0.000 0.898 185 E N 0.430 120.563 120.200 -0.113 0.000 2.476 185 E HA 0.237 4.584 4.350 -0.004 0.000 0.199 185 E C 0.939 177.439 176.600 -0.167 0.000 1.021 185 E CA 0.085 56.421 56.400 -0.107 0.000 0.907 185 E CB 0.466 30.113 29.700 -0.088 0.000 0.974 185 E HN 0.679 nan 8.360 nan 0.000 0.489 186 G N 0.321 108.986 108.800 -0.224 0.000 2.649 186 G HA2 0.031 3.988 3.960 -0.004 0.000 0.078 186 G HA3 0.031 3.988 3.960 -0.004 0.000 0.078 186 G C -1.703 173.094 174.900 -0.171 0.000 1.110 186 G CA -0.850 44.073 45.100 -0.294 0.000 1.269 186 G HN -0.012 nan 8.290 nan 0.000 0.581 187 W N 0.596 121.794 121.300 -0.170 0.000 2.448 187 W HA 0.799 5.456 4.660 -0.005 0.000 0.339 187 W C -0.682 175.690 176.519 -0.244 0.000 1.124 187 W CA -1.371 55.907 57.345 -0.112 0.000 1.262 187 W CB 0.552 30.008 29.460 -0.008 0.000 1.251 187 W HN 0.175 nan 8.180 nan 0.000 0.597 188 F N 1.809 121.936 119.950 0.296 0.000 2.403 188 F HA 0.561 5.086 4.527 -0.005 0.000 0.326 188 F C 0.505 176.416 175.800 0.185 0.000 1.081 188 F CA -0.787 57.336 58.000 0.206 0.000 1.041 188 F CB 1.247 40.338 39.000 0.150 0.000 1.234 188 F HN -0.061 nan 8.300 nan 0.000 0.503 189 M N 2.309 122.133 119.600 0.374 0.000 2.371 189 M HA 0.357 4.835 4.480 -0.004 0.000 0.287 189 M C -0.811 175.648 176.300 0.265 0.000 1.149 189 M CA -0.746 54.711 55.300 0.261 0.000 0.929 189 M CB 1.975 34.710 32.600 0.226 0.000 1.683 189 M HN 0.668 nan 8.290 nan 0.000 0.470 190 R N 3.187 123.803 120.500 0.192 0.000 2.583 190 R HA -0.026 4.312 4.340 -0.004 0.000 0.274 190 R C -1.114 175.327 176.300 0.235 0.000 0.998 190 R CA 0.293 56.504 56.100 0.185 0.000 1.081 190 R CB 0.577 30.942 30.300 0.107 0.000 0.940 190 R HN 0.751 nan 8.270 nan 0.000 0.413 191 W N 6.882 128.232 121.300 0.083 0.000 2.358 191 W HA 0.306 4.965 4.660 -0.002 0.000 0.307 191 W C -1.581 174.962 176.519 0.040 0.000 1.203 191 W CA -0.614 56.776 57.345 0.075 0.000 1.279 191 W CB 0.826 30.335 29.460 0.083 0.000 1.264 191 W HN 0.233 nan 8.180 nan 0.000 0.474 192 V N 9.463 129.125 119.914 -0.419 0.000 2.313 192 V HA 0.170 4.287 4.120 -0.004 0.000 0.278 192 V C -1.839 173.858 176.094 -0.661 0.000 1.017 192 V CA -1.943 60.139 62.300 -0.364 0.000 0.823 192 V CB 1.201 32.905 31.823 -0.198 0.000 1.010 192 V HN 0.417 nan 8.190 nan 0.000 0.443 193 P HA 0.067 nan 4.420 nan 0.000 0.265 193 P C -1.216 175.881 177.300 -0.338 0.000 1.193 193 P CA 0.326 63.194 63.100 -0.387 0.000 0.765 193 P CB 0.118 31.764 31.700 -0.091 0.000 0.823 194 Y N 1.837 121.920 120.300 -0.361 0.000 2.373 194 Y HA 0.587 5.135 4.550 -0.004 0.000 0.336 194 Y C 0.515 176.215 175.900 -0.332 0.000 0.979 194 Y CA -0.359 57.522 58.100 -0.365 0.000 1.080 194 Y CB 1.667 39.767 38.460 -0.601 0.000 1.190 194 Y HN 0.490 nan 8.280 nan 0.000 0.446 195 G N 2.361 110.533 108.800 -1.047 0.000 4.008 195 G HA2 0.490 4.447 3.960 -0.004 0.000 0.278 195 G HA3 0.490 4.447 3.960 -0.004 0.000 0.278 195 G C 0.101 174.663 174.900 -0.563 0.000 1.021 195 G CA 0.100 44.823 45.100 -0.629 0.000 0.833 195 G HN 1.478 nan 8.290 nan 0.000 0.454 196 G N -1.340 106.666 108.800 -1.323 0.000 2.515 196 G HA2 0.471 4.429 3.960 -0.004 0.000 0.686 196 G HA3 0.471 4.429 3.960 -0.004 0.000 0.686 196 G C 0.204 175.044 174.900 -0.100 0.000 1.274 196 G CA -0.239 44.625 45.100 -0.393 0.000 0.874 196 G HN 1.064 nan 8.290 nan 0.000 0.631 197 G N -0.914 107.945 108.800 0.099 0.000 2.547 197 G HA2 1.037 4.995 3.960 -0.004 0.000 0.291 197 G HA3 1.037 4.995 3.960 -0.004 0.000 0.291 197 G C 0.157 175.113 174.900 0.093 0.000 1.211 197 G CA 0.490 45.662 45.100 0.119 0.000 0.950 197 G HN 2.321 nan 8.290 nan 0.000 0.504 198 A N -1.060 121.801 122.820 0.069 0.000 2.582 198 A HA 0.531 4.849 4.320 -0.004 0.000 0.297 198 A C -1.087 176.519 177.584 0.037 0.000 1.059 198 A CA -0.474 51.595 52.037 0.054 0.000 0.705 198 A CB 1.353 20.370 19.000 0.029 0.000 1.279 198 A HN 1.135 nan 8.150 nan 0.000 0.404 199 V N 3.829 123.764 119.914 0.036 0.000 2.389 199 V HA 0.138 4.255 4.120 -0.004 0.000 0.264 199 V C 1.243 177.346 176.094 0.015 0.000 1.049 199 V CA 0.042 62.357 62.300 0.024 0.000 0.932 199 V CB 0.551 32.389 31.823 0.025 0.000 1.011 199 V HN 0.815 nan 8.190 nan 0.000 0.475 200 L N 4.330 125.557 121.223 0.007 0.000 2.376 200 L HA 0.287 4.625 4.340 -0.004 0.000 0.219 200 L C 1.321 178.191 176.870 0.000 0.000 1.133 200 L CA 1.082 55.921 54.840 -0.002 0.000 0.816 200 L CB -0.532 41.523 42.059 -0.007 0.000 0.933 200 L HN 0.955 nan 8.230 nan 0.000 0.449 201 G N 0.730 109.533 108.800 0.005 0.000 2.306 201 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.262 201 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.262 201 G C -0.500 174.403 174.900 0.005 0.000 1.263 201 G CA 0.027 45.130 45.100 0.005 0.000 1.088 201 G HN 0.182 nan 8.290 nan 0.000 0.489 202 D N 0.119 120.521 120.400 0.004 0.000 2.339 202 D HA 0.177 4.814 4.640 -0.004 0.000 0.217 202 D C 0.968 177.269 176.300 0.002 0.000 1.050 202 D CA 0.873 54.875 54.000 0.003 0.000 0.856 202 D CB 0.041 40.843 40.800 0.003 0.000 0.922 202 D HN 0.974 nan 8.370 nan 0.000 0.518 203 R N -1.393 119.107 120.500 0.001 0.000 2.733 203 R HA 0.477 4.814 4.340 -0.004 0.000 0.272 203 R C -1.602 174.697 176.300 -0.002 0.000 1.029 203 R CA -1.120 54.980 56.100 -0.001 0.000 0.888 203 R CB 0.475 30.774 30.300 -0.001 0.000 1.251 203 R HN -0.018 nan 8.270 nan 0.000 0.464 204 L N 2.332 123.554 121.223 -0.002 0.000 2.315 204 L HA 0.407 4.744 4.340 -0.004 0.000 0.283 204 L C -2.285 174.582 176.870 -0.006 0.000 1.089 204 L CA -1.483 53.355 54.840 -0.004 0.000 0.833 204 L CB 0.388 42.446 42.059 -0.001 0.000 1.170 204 L HN 0.507 nan 8.230 nan 0.000 0.442 205 P HA 0.174 nan 4.420 nan 0.000 0.265 205 P C -2.506 174.786 177.300 -0.012 0.000 1.193 205 P CA -0.585 62.508 63.100 -0.012 0.000 0.765 205 P CB -0.224 31.466 31.700 -0.017 0.000 0.823 206 P HA 0.102 nan 4.420 nan 0.000 0.276 206 P C -0.668 176.623 177.300 -0.015 0.000 1.244 206 P CA -0.359 62.734 63.100 -0.012 0.000 0.801 206 P CB 0.427 32.120 31.700 -0.010 0.000 1.006 207 V N 4.122 124.027 119.914 -0.016 0.000 2.599 207 V HA 0.077 4.194 4.120 -0.004 0.000 0.300 207 V C -1.393 174.688 176.094 -0.022 0.000 1.034 207 V CA -0.687 61.601 62.300 -0.020 0.000 1.115 207 V CB -0.543 31.268 31.823 -0.019 0.000 0.934 207 V HN 0.673 nan 8.190 nan 0.000 0.485 208 P HA 0.224 nan 4.420 nan 0.000 0.272 208 P C 0.454 177.738 177.300 -0.027 0.000 1.240 208 P CA -0.255 62.829 63.100 -0.027 0.000 0.791 208 P CB 1.039 32.720 31.700 -0.033 0.000 0.978 209 A N 2.102 124.908 122.820 -0.023 0.000 1.897 209 A HA -0.053 4.265 4.320 -0.004 0.000 0.215 209 A C 1.304 178.872 177.584 -0.028 0.000 1.181 209 A CA 0.942 52.966 52.037 -0.022 0.000 0.620 209 A CB -0.340 18.650 19.000 -0.016 0.000 0.821 209 A HN 0.446 nan 8.150 nan 0.000 0.443 210 R N 0.538 121.019 120.500 -0.032 0.000 2.410 210 R HA 0.298 4.636 4.340 -0.004 0.000 0.288 210 R C -2.617 173.645 176.300 -0.064 0.000 1.051 210 R CA -1.970 54.104 56.100 -0.043 0.000 1.021 210 R CB 0.304 30.581 30.300 -0.038 0.000 1.032 210 R HN 0.254 nan 8.270 nan 0.000 0.481 211 P HA 0.003 nan 4.420 nan 0.000 0.268 211 P C -0.882 176.320 177.300 -0.163 0.000 1.204 211 P CA 0.212 63.248 63.100 -0.108 0.000 0.768 211 P CB 0.695 32.329 31.700 -0.111 0.000 0.842 212 E N 1.833 121.936 120.200 -0.161 0.000 2.210 212 E HA 0.425 4.772 4.350 -0.004 0.000 0.266 212 E C -1.406 175.056 176.600 -0.230 0.000 0.883 212 E CA -0.951 55.325 56.400 -0.206 0.000 0.761 212 E CB 1.497 31.125 29.700 -0.120 0.000 1.156 212 E HN 0.094 nan 8.360 nan 0.000 0.412 213 V N 3.230 122.923 119.914 -0.368 0.000 2.417 213 V HA 0.599 4.716 4.120 -0.004 0.000 0.291 213 V C 0.051 176.110 176.094 -0.059 0.000 1.024 213 V CA -0.692 61.454 62.300 -0.257 0.000 0.861 213 V CB 1.265 32.822 31.823 -0.443 0.000 0.985 213 V HN 0.844 nan 8.190 nan 0.000 0.436 214 A N 6.177 129.002 122.820 0.009 0.000 2.340 214 A HA 0.824 5.141 4.320 -0.004 0.000 0.268 214 A C -0.467 177.189 177.584 0.120 0.000 1.100 214 A CA -0.295 51.775 52.037 0.056 0.000 0.803 214 A CB 0.274 19.284 19.000 0.016 0.000 1.043 214 A HN 0.780 nan 8.150 nan 0.000 0.488 215 I N 1.405 122.048 120.570 0.121 0.000 2.410 215 I HA 0.461 4.628 4.170 -0.004 0.000 0.286 215 I C -0.061 176.102 176.117 0.077 0.000 1.009 215 I CA -0.072 61.300 61.300 0.119 0.000 1.111 215 I CB 2.171 40.239 38.000 0.113 0.000 1.262 215 I HN 0.625 nan 8.210 nan 0.000 0.443 216 T N 6.903 121.516 114.554 0.098 0.000 2.956 216 T HA 0.490 4.838 4.350 -0.004 0.000 0.312 216 T C -0.320 174.435 174.700 0.090 0.000 1.151 216 T CA -0.524 61.611 62.100 0.058 0.000 1.024 216 T CB 1.284 70.162 68.868 0.017 0.000 1.140 216 T HN 0.448 nan 8.240 nan 0.000 0.473 217 M N 3.527 123.111 119.600 -0.026 0.000 2.876 217 M HA 0.318 4.796 4.480 -0.004 0.000 0.367 217 M C 1.154 177.073 176.300 -0.634 0.000 1.242 217 M CA -0.005 55.166 55.300 -0.215 0.000 0.889 217 M CB -0.337 32.199 32.600 -0.107 0.000 1.353 217 M HN 1.064 nan 8.290 nan 0.000 0.511 218 G N 1.842 110.434 108.800 -0.347 0.000 2.552 218 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.265 218 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.265 218 G C 0.321 175.185 174.900 -0.060 0.000 1.234 218 G CA 0.730 45.720 45.100 -0.183 0.000 0.944 218 G HN 0.534 nan 8.290 nan 0.000 0.568 219 T N -3.221 111.339 114.554 0.010 0.000 3.144 219 T HA 0.571 4.918 4.350 -0.004 0.000 0.290 219 T C 1.288 176.040 174.700 0.088 0.000 0.966 219 T CA 1.217 63.362 62.100 0.075 0.000 0.907 219 T CB 0.525 69.429 68.868 0.060 0.000 1.152 219 T HN 1.345 nan 8.240 nan 0.000 0.532 220 I N 0.088 120.716 120.570 0.095 0.000 4.866 220 I HA 0.433 4.600 4.170 -0.004 0.000 0.325 220 I C 1.778 178.014 176.117 0.199 0.000 1.240 220 I CA 0.218 61.618 61.300 0.168 0.000 1.355 220 I CB 0.811 38.945 38.000 0.223 0.000 1.395 220 I HN 0.177 nan 8.210 nan 0.000 0.479 221 E N 0.895 121.200 120.200 0.176 0.000 2.031 221 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 221 E C 1.929 178.710 176.600 0.302 0.000 0.994 221 E CA 1.878 58.456 56.400 0.296 0.000 0.800 221 E CB -0.154 29.680 29.700 0.224 0.000 0.752 221 E HN 0.509 nan 8.360 nan 0.000 0.447 222 L N 0.310 121.634 121.223 0.169 0.000 2.217 222 L HA -0.133 4.205 4.340 -0.004 0.000 0.211 222 L C 2.544 179.499 176.870 0.142 0.000 1.107 222 L CA 0.639 55.572 54.840 0.155 0.000 0.783 222 L CB -0.252 41.862 42.059 0.092 0.000 0.919 222 L HN 0.145 nan 8.230 nan 0.000 0.442 223 Q N 0.245 120.120 119.800 0.126 0.000 2.124 223 Q HA -0.127 4.211 4.340 -0.004 0.000 0.202 223 Q C 2.382 178.431 176.000 0.082 0.000 0.977 223 Q CA 1.915 57.776 55.803 0.097 0.000 0.850 223 Q CB -0.335 28.460 28.738 0.095 0.000 0.901 223 Q HN 0.510 nan 8.270 nan 0.000 0.429 224 A N -1.198 121.682 122.820 0.100 0.000 1.935 224 A HA 0.034 4.352 4.320 -0.004 0.000 0.214 224 A C 1.292 178.762 177.584 -0.191 0.000 1.178 224 A CA 0.730 52.747 52.037 -0.033 0.000 0.640 224 A CB -0.147 18.826 19.000 -0.046 0.000 0.825 224 A HN 0.349 nan 8.150 nan 0.000 0.447 225 F N -0.751 119.273 119.950 0.124 0.000 2.704 225 F HA 0.441 4.965 4.527 -0.004 0.000 0.304 225 F C 1.320 177.163 175.800 0.073 0.000 1.094 225 F CA 0.533 58.591 58.000 0.097 0.000 1.275 225 F CB 0.383 39.439 39.000 0.093 0.000 1.073 225 F HN 0.420 nan 8.300 nan 0.000 0.586 226 G N 0.831 109.756 108.800 0.208 0.000 2.662 226 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.686 226 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.686 226 G C 0.252 175.229 174.900 0.128 0.000 1.271 226 G CA -0.383 44.801 45.100 0.140 0.000 0.816 226 G HN 0.219 nan 8.290 nan 0.000 0.608 227 I N 1.358 121.980 120.570 0.088 0.000 3.176 227 I HA 0.112 4.280 4.170 -0.004 0.000 0.275 227 I C 2.363 178.514 176.117 0.057 0.000 1.298 227 I CA 1.599 62.940 61.300 0.069 0.000 1.445 227 I CB -0.356 37.675 38.000 0.053 0.000 1.075 227 I HN 0.794 nan 8.210 nan 0.000 0.482 228 G N 0.491 109.328 108.800 0.062 0.000 2.450 228 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.220 228 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.220 228 G C 1.752 176.669 174.900 0.029 0.000 1.130 228 G CA 0.686 45.811 45.100 0.043 0.000 0.760 228 G HN 0.529 nan 8.290 nan 0.000 0.557 229 A N 0.644 123.485 122.820 0.034 0.000 1.986 229 A HA -0.041 4.277 4.320 -0.004 0.000 0.220 229 A C 2.657 180.245 177.584 0.007 0.000 1.171 229 A CA 2.499 54.544 52.037 0.012 0.000 0.640 229 A CB -0.751 18.254 19.000 0.009 0.000 0.811 229 A HN 1.003 nan 8.150 nan 0.000 0.451 230 V N -2.422 117.500 119.914 0.014 0.000 2.970 230 V HA -0.150 3.967 4.120 -0.004 0.000 0.260 230 V C 1.712 177.798 176.094 -0.013 0.000 1.100 230 V CA 1.869 64.171 62.300 0.003 0.000 1.122 230 V CB -0.886 30.943 31.823 0.010 0.000 0.721 230 V HN 0.604 nan 8.190 nan 0.000 0.483 231 E N 1.653 121.847 120.200 -0.009 0.000 2.070 231 E HA -0.153 4.195 4.350 -0.004 0.000 0.197 231 E C -0.154 176.427 176.600 -0.033 0.000 1.004 231 E CA 1.917 58.306 56.400 -0.018 0.000 0.805 231 E CB -1.268 28.428 29.700 -0.007 0.000 0.744 231 E HN 0.594 nan 8.360 nan 0.000 0.451 232 P HA -0.082 nan 4.420 nan 0.000 0.221 232 P C 1.312 178.578 177.300 -0.057 0.000 1.150 232 P CA 1.034 64.111 63.100 -0.039 0.000 0.800 232 P CB -0.028 31.654 31.700 -0.030 0.000 0.787 233 I N -0.908 119.627 120.570 -0.057 0.000 2.202 233 I HA -0.183 3.984 4.170 -0.004 0.000 0.242 233 I C 2.359 178.389 176.117 -0.146 0.000 1.091 233 I CA 1.268 62.520 61.300 -0.080 0.000 1.368 233 I CB -0.528 37.443 38.000 -0.049 0.000 1.058 233 I HN -0.175 nan 8.210 nan 0.000 0.410 234 I N 0.852 121.345 120.570 -0.128 0.000 2.286 234 I HA -0.278 3.889 4.170 -0.004 0.000 0.248 234 I C 2.788 178.804 176.117 -0.169 0.000 1.115 234 I CA 1.274 62.473 61.300 -0.168 0.000 1.392 234 I CB -0.461 37.480 38.000 -0.098 0.000 1.065 234 I HN 0.184 nan 8.210 nan 0.000 0.418 235 A N 0.781 123.533 122.820 -0.112 0.000 1.902 235 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 235 A C 2.558 180.076 177.584 -0.110 0.000 1.181 235 A CA 1.847 53.829 52.037 -0.092 0.000 0.623 235 A CB -0.821 18.144 19.000 -0.059 0.000 0.818 235 A HN 0.423 nan 8.150 nan 0.000 0.443 236 A N -0.128 122.619 122.820 -0.121 0.000 1.902 236 A HA 0.156 4.474 4.320 -0.004 0.000 0.217 236 A C 2.506 179.975 177.584 -0.191 0.000 1.181 236 A CA 2.094 54.060 52.037 -0.118 0.000 0.623 236 A CB -1.025 17.919 19.000 -0.093 0.000 0.818 236 A HN 1.077 nan 8.150 nan 0.000 0.443 237 A N -0.424 122.170 122.820 -0.377 0.000 1.933 237 A HA 0.095 4.412 4.320 -0.004 0.000 0.218 237 A C 2.395 179.719 177.584 -0.433 0.000 1.175 237 A CA 1.883 53.438 52.037 -0.803 0.000 0.628 237 A CB -1.421 16.695 19.000 -1.472 0.000 0.814 237 A HN 0.818 nan 8.150 nan 0.000 0.444 238 G N -0.531 108.117 108.800 -0.254 0.000 2.479 238 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.220 238 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.220 238 G C 1.226 176.102 174.900 -0.041 0.000 1.115 238 G CA 0.963 45.999 45.100 -0.106 0.000 0.757 238 G HN 0.706 nan 8.290 nan 0.000 0.560 239 E N -0.665 119.508 120.200 -0.045 0.000 2.479 239 E HA 0.177 4.525 4.350 -0.004 0.000 0.193 239 E C -0.116 176.504 176.600 0.033 0.000 1.049 239 E CA -0.352 56.045 56.400 -0.005 0.000 0.870 239 E CB 0.849 30.540 29.700 -0.014 0.000 0.944 239 E HN 0.207 nan 8.360 nan 0.000 0.492 240 V N 1.758 121.717 119.914 0.076 0.000 2.532 240 V HA 0.063 4.181 4.120 -0.004 0.000 0.295 240 V C -0.025 176.172 176.094 0.171 0.000 1.041 240 V CA -0.755 61.636 62.300 0.150 0.000 0.926 240 V CB 1.649 33.638 31.823 0.277 0.000 0.992 240 V HN -0.019 nan 8.190 nan 0.000 0.457 241 D N 3.524 123.987 120.400 0.105 0.000 2.608 241 D HA 0.523 5.160 4.640 -0.004 0.000 0.224 241 D C -0.023 176.306 176.300 0.048 0.000 1.123 241 D CA 0.450 54.492 54.000 0.071 0.000 1.030 241 D CB -0.036 40.786 40.800 0.038 0.000 1.093 241 D HN 0.810 nan 8.370 nan 0.000 0.497 242 A N 2.023 124.884 122.820 0.069 0.000 2.599 242 A HA 0.518 4.836 4.320 -0.004 0.000 0.290 242 A C -1.153 176.375 177.584 -0.092 0.000 1.101 242 A CA -0.925 51.058 52.037 -0.089 0.000 0.674 242 A CB 1.276 20.119 19.000 -0.263 0.000 1.277 242 A HN 0.195 nan 8.150 nan 0.000 0.419 243 D N -0.094 120.176 120.400 -0.218 0.000 2.193 243 D HA 0.701 5.338 4.640 -0.004 0.000 0.249 243 D C -1.277 174.809 176.300 -0.357 0.000 1.034 243 D CA 0.587 54.521 54.000 -0.109 0.000 0.902 243 D CB 1.188 41.950 40.800 -0.063 0.000 1.182 243 D HN 0.285 nan 8.370 nan 0.000 0.436 244 F N 0.101 120.049 119.950 -0.003 0.000 2.563 244 F HA 0.380 4.905 4.527 -0.004 0.000 0.316 244 F C -0.030 175.767 175.800 -0.005 0.000 1.076 244 F CA -1.135 56.864 58.000 -0.003 0.000 0.921 244 F CB 2.085 41.084 39.000 -0.000 0.000 1.209 244 F HN -0.070 nan 8.300 nan 0.000 0.462 245 V N 5.172 125.174 119.914 0.146 0.000 2.407 245 V HA 0.550 4.667 4.120 -0.004 0.000 0.291 245 V C -1.441 174.703 176.094 0.083 0.000 1.018 245 V CA -0.757 61.592 62.300 0.082 0.000 0.842 245 V CB 1.435 33.271 31.823 0.021 0.000 0.996 245 V HN 0.634 nan 8.190 nan 0.000 0.426 246 L N 7.280 128.543 121.223 0.068 0.000 2.278 246 L HA 0.789 5.127 4.340 -0.004 0.000 0.287 246 L C 0.401 177.282 176.870 0.018 0.000 1.072 246 L CA 0.465 55.333 54.840 0.048 0.000 0.819 246 L CB 1.093 43.176 42.059 0.039 0.000 1.176 246 L HN 0.808 nan 8.230 nan 0.000 0.435 247 A N 6.676 129.496 122.820 0.000 0.000 2.842 247 A HA 0.478 4.795 4.320 -0.004 0.000 0.339 247 A C 0.019 177.575 177.584 -0.047 0.000 1.177 247 A CA -0.397 51.614 52.037 -0.044 0.000 0.797 247 A CB -0.143 18.803 19.000 -0.090 0.000 1.094 247 A HN 0.784 nan 8.150 nan 0.000 0.474 248 L N 1.761 122.978 121.223 -0.010 0.000 2.741 248 L HA 0.360 4.698 4.340 -0.004 0.000 0.237 248 L C 1.487 178.391 176.870 0.057 0.000 1.178 248 L CA 0.394 55.242 54.840 0.013 0.000 0.973 248 L CB -0.522 41.556 42.059 0.032 0.000 1.255 248 L HN 0.942 nan 8.230 nan 0.000 0.498 249 G N 1.036 109.864 108.800 0.047 0.000 2.531 249 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.274 249 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.274 249 G C 0.264 175.331 174.900 0.278 0.000 1.159 249 G CA 0.320 45.564 45.100 0.240 0.000 0.969 249 G HN 0.298 nan 8.290 nan 0.000 0.554 250 D N 0.550 121.137 120.400 0.311 0.000 2.349 250 D HA 0.216 4.853 4.640 -0.004 0.000 0.224 250 D C 1.173 177.550 176.300 0.130 0.000 1.029 250 D CA 0.092 54.211 54.000 0.197 0.000 0.879 250 D CB 0.036 40.930 40.800 0.156 0.000 0.906 250 D HN 0.348 nan 8.370 nan 0.000 0.528 251 L N 1.442 122.739 121.223 0.122 0.000 2.416 251 L HA 0.082 4.420 4.340 -0.004 0.000 0.272 251 L C 0.182 177.094 176.870 0.070 0.000 1.161 251 L CA -0.144 54.749 54.840 0.088 0.000 0.845 251 L CB 0.723 42.831 42.059 0.081 0.000 1.119 251 L HN -0.232 nan 8.230 nan 0.000 0.464 252 D N 4.476 124.911 120.400 0.058 0.000 2.371 252 D HA 0.031 4.668 4.640 -0.004 0.000 0.256 252 D C 0.896 177.222 176.300 0.043 0.000 1.193 252 D CA 0.133 54.161 54.000 0.047 0.000 0.881 252 D CB 0.589 41.413 40.800 0.039 0.000 1.143 252 D HN 0.544 nan 8.370 nan 0.000 0.473 253 I N 0.664 121.258 120.570 0.040 0.000 3.928 253 I HA 0.077 4.245 4.170 -0.004 0.000 0.335 253 I C 1.269 177.402 176.117 0.028 0.000 1.325 253 I CA -0.448 60.872 61.300 0.034 0.000 1.107 253 I CB 0.199 38.218 38.000 0.032 0.000 1.014 253 I HN 0.024 nan 8.210 nan 0.000 0.400 254 S N 2.707 118.424 115.700 0.027 0.000 2.380 254 S HA -0.102 4.365 4.470 -0.004 0.000 0.229 254 S C -0.381 174.231 174.600 0.021 0.000 1.043 254 S CA 1.952 60.166 58.200 0.023 0.000 1.038 254 S CB -1.339 61.875 63.200 0.022 0.000 0.872 254 S HN 0.486 nan 8.310 nan 0.000 0.456 255 P HA 0.033 nan 4.420 nan 0.000 0.225 255 P C 0.980 178.290 177.300 0.017 0.000 1.148 255 P CA 0.712 63.825 63.100 0.021 0.000 0.779 255 P CB -0.117 31.598 31.700 0.026 0.000 0.780 256 L N -2.479 118.754 121.223 0.017 0.000 2.395 256 L HA 0.087 4.424 4.340 -0.004 0.000 0.218 256 L C 1.614 178.489 176.870 0.008 0.000 1.130 256 L CA 0.570 55.416 54.840 0.011 0.000 0.826 256 L CB -1.378 40.687 42.059 0.010 0.000 0.941 256 L HN 0.112 nan 8.230 nan 0.000 0.451 257 G N 0.344 109.150 108.800 0.011 0.000 2.578 257 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.275 257 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.275 257 G C 0.047 174.952 174.900 0.008 0.000 1.271 257 G CA -0.043 45.063 45.100 0.009 0.000 0.941 257 G HN 0.166 nan 8.290 nan 0.000 0.564 258 T N 1.676 116.234 114.554 0.006 0.000 2.853 258 T HA 0.438 4.785 4.350 -0.004 0.000 0.298 258 T C 0.967 175.668 174.700 0.002 0.000 0.978 258 T CA 0.147 62.250 62.100 0.006 0.000 1.152 258 T CB 0.318 69.189 68.868 0.006 0.000 0.914 258 T HN 0.552 nan 8.240 nan 0.000 0.539 259 L N 5.095 126.321 121.223 0.004 0.000 2.418 259 L HA 0.341 4.678 4.340 -0.004 0.000 0.265 259 L C -1.633 175.236 176.870 -0.001 0.000 1.143 259 L CA -2.191 52.649 54.840 -0.000 0.000 0.809 259 L CB -0.055 42.008 42.059 0.007 0.000 1.124 259 L HN 0.403 nan 8.230 nan 0.000 0.456 260 P HA 0.020 nan 4.420 nan 0.000 0.269 260 P C 0.123 177.431 177.300 0.013 0.000 1.217 260 P CA -0.329 62.767 63.100 -0.007 0.000 0.783 260 P CB 0.397 32.078 31.700 -0.031 0.000 0.898 261 R N 2.080 122.591 120.500 0.019 0.000 2.152 261 R HA -0.132 4.205 4.340 -0.004 0.000 0.232 261 R C 0.825 177.152 176.300 0.047 0.000 1.117 261 R CA 1.620 57.737 56.100 0.028 0.000 0.981 261 R CB -0.821 29.494 30.300 0.024 0.000 0.870 261 R HN 0.434 nan 8.270 nan 0.000 0.451 262 N N 0.800 119.541 118.700 0.068 0.000 2.276 262 N HA 0.041 4.778 4.740 -0.004 0.000 0.212 262 N C -0.772 174.844 175.510 0.176 0.000 1.127 262 N CA -0.133 52.988 53.050 0.119 0.000 0.834 262 N CB 0.883 39.467 38.487 0.162 0.000 1.014 262 N HN 0.046 nan 8.380 nan 0.000 0.491 263 V N 1.854 121.835 119.914 0.112 0.000 2.443 263 V HA 0.397 4.514 4.120 -0.004 0.000 0.293 263 V C -0.061 176.077 176.094 0.075 0.000 1.021 263 V CA -0.971 61.400 62.300 0.118 0.000 0.848 263 V CB 1.444 33.291 31.823 0.041 0.000 0.998 263 V HN 0.358 nan 8.190 nan 0.000 0.424 264 R N 3.907 124.454 120.500 0.078 0.000 2.732 264 R HA 0.956 5.293 4.340 -0.004 0.000 0.278 264 R C -0.569 175.758 176.300 0.044 0.000 0.976 264 R CA -0.620 55.510 56.100 0.049 0.000 0.963 264 R CB 2.197 32.520 30.300 0.039 0.000 1.150 264 R HN 0.626 nan 8.270 nan 0.000 0.478 265 A N 1.736 124.575 122.820 0.032 0.000 2.340 265 A HA 0.666 4.984 4.320 -0.004 0.000 0.331 265 A C -0.357 177.240 177.584 0.021 0.000 1.140 265 A CA -0.711 51.343 52.037 0.028 0.000 0.801 265 A CB 1.685 20.702 19.000 0.028 0.000 1.234 265 A HN 0.746 nan 8.150 nan 0.000 0.469 266 V N -0.462 119.460 119.914 0.014 0.000 2.914 266 V HA 0.955 5.072 4.120 -0.004 0.000 0.314 266 V C 0.537 176.644 176.094 0.021 0.000 1.084 266 V CA -0.038 62.268 62.300 0.010 0.000 0.963 266 V CB 1.149 32.963 31.823 -0.014 0.000 1.025 266 V HN 1.329 nan 8.190 nan 0.000 0.432 267 G N 0.725 109.552 108.800 0.046 0.000 2.494 267 G HA2 0.253 4.210 3.960 -0.004 0.000 0.270 267 G HA3 0.253 4.210 3.960 -0.004 0.000 0.270 267 G C -0.361 174.600 174.900 0.100 0.000 1.423 267 G CA -0.715 44.441 45.100 0.093 0.000 1.055 267 G HN 1.003 nan 8.290 nan 0.000 0.536 268 W N 1.286 122.605 121.300 0.031 0.000 2.385 268 W HA 0.301 4.959 4.660 -0.004 0.000 0.336 268 W C -0.988 175.544 176.519 0.021 0.000 1.351 268 W CA 0.573 57.940 57.345 0.036 0.000 1.295 268 W CB -0.178 29.312 29.460 0.051 0.000 1.239 268 W HN 0.236 nan 8.180 nan 0.000 0.565 269 T N 7.811 121.995 114.554 -0.617 0.000 2.971 269 T HA 0.232 4.580 4.350 -0.004 0.000 0.304 269 T C -2.530 171.849 174.700 -0.535 0.000 1.038 269 T CA -1.130 60.761 62.100 -0.348 0.000 1.007 269 T CB 2.038 70.776 68.868 -0.217 0.000 1.055 269 T HN 0.128 nan 8.240 nan 0.000 0.451 270 P HA 0.093 nan 4.420 nan 0.000 0.262 270 P C 0.811 177.940 177.300 -0.285 0.000 1.182 270 P CA -0.434 62.518 63.100 -0.246 0.000 0.761 270 P CB 0.516 32.097 31.700 -0.198 0.000 0.795 271 L N 4.671 125.784 121.223 -0.185 0.000 2.046 271 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 271 L C 2.343 179.172 176.870 -0.067 0.000 1.077 271 L CA 1.840 56.606 54.840 -0.123 0.000 0.747 271 L CB -1.220 40.818 42.059 -0.035 0.000 0.896 271 L HN 0.554 nan 8.230 nan 0.000 0.432 272 H N -2.743 116.307 119.070 -0.034 0.000 2.457 272 H HA -0.063 4.490 4.556 -0.005 0.000 0.294 272 H C 1.580 176.895 175.328 -0.022 0.000 1.064 272 H CA 1.518 57.562 56.048 -0.007 0.000 1.330 272 H CB -1.016 28.758 29.762 0.019 0.000 1.395 272 H HN 0.325 nan 8.280 nan 0.000 0.541 273 T N 1.813 115.957 114.554 -0.682 0.000 2.777 273 T HA -0.085 4.262 4.350 -0.004 0.000 0.266 273 T C 2.220 176.801 174.700 -0.197 0.000 1.040 273 T CA 1.080 62.927 62.100 -0.421 0.000 1.141 273 T CB -0.303 68.324 68.868 -0.401 0.000 0.868 273 T HN 0.144 nan 8.240 nan 0.000 0.444 274 L N 0.882 121.998 121.223 -0.177 0.000 2.017 274 L HA 0.099 4.437 4.340 -0.004 0.000 0.208 274 L C 2.083 178.910 176.870 -0.071 0.000 1.073 274 L CA 1.580 56.352 54.840 -0.112 0.000 0.745 274 L CB -0.519 41.469 42.059 -0.118 0.000 0.894 274 L HN 0.241 nan 8.230 nan 0.000 0.432 275 L N -0.930 120.262 121.223 -0.052 0.000 2.376 275 L HA -0.103 4.235 4.340 -0.004 0.000 0.219 275 L C 2.558 179.422 176.870 -0.010 0.000 1.133 275 L CA 0.520 55.348 54.840 -0.020 0.000 0.816 275 L CB -0.565 41.496 42.059 0.005 0.000 0.933 275 L HN 0.317 nan 8.230 nan 0.000 0.449 276 R N 0.710 121.204 120.500 -0.010 0.000 2.127 276 R HA -0.168 4.170 4.340 -0.004 0.000 0.238 276 R C 1.633 177.925 176.300 -0.012 0.000 1.134 276 R CA 1.900 58.001 56.100 0.001 0.000 0.975 276 R CB -0.039 30.260 30.300 -0.001 0.000 0.865 276 R HN 0.423 nan 8.270 nan 0.000 0.447 277 T N -3.402 111.137 114.554 -0.026 0.000 3.129 277 T HA 0.300 4.648 4.350 -0.004 0.000 0.267 277 T C 0.243 174.919 174.700 -0.040 0.000 1.018 277 T CA -0.690 61.392 62.100 -0.031 0.000 0.903 277 T CB -0.205 68.644 68.868 -0.033 0.000 1.067 277 T HN 0.050 nan 8.240 nan 0.000 0.549 278 C N 0.844 120.120 119.300 -0.039 0.000 2.397 278 C HA 0.681 5.139 4.460 -0.004 0.000 0.343 278 C C 2.010 176.971 174.990 -0.048 0.000 1.188 278 C CA -0.481 58.507 59.018 -0.051 0.000 1.992 278 C CB 1.429 29.142 27.740 -0.045 0.000 2.358 278 C HN 0.558 nan 8.230 nan 0.000 0.518 279 T N 0.139 114.654 114.554 -0.066 0.000 3.051 279 T HA 0.420 4.768 4.350 -0.004 0.000 0.255 279 T C 0.287 174.960 174.700 -0.045 0.000 1.085 279 T CA 1.119 63.184 62.100 -0.057 0.000 1.109 279 T CB -0.021 68.803 68.868 -0.073 0.000 0.921 279 T HN 0.975 nan 8.240 nan 0.000 0.488 280 A N -0.434 122.359 122.820 -0.045 0.000 2.586 280 A HA 0.698 5.016 4.320 -0.004 0.000 0.290 280 A C -1.800 175.788 177.584 0.007 0.000 1.086 280 A CA -0.558 51.469 52.037 -0.017 0.000 0.665 280 A CB 1.350 20.340 19.000 -0.018 0.000 1.279 280 A HN 0.346 nan 8.150 nan 0.000 0.423 281 V N 0.477 120.421 119.914 0.050 0.000 2.808 281 V HA 0.676 4.794 4.120 -0.004 0.000 0.308 281 V C -1.415 174.771 176.094 0.153 0.000 1.099 281 V CA -0.459 61.901 62.300 0.100 0.000 0.920 281 V CB 1.908 33.788 31.823 0.095 0.000 1.014 281 V HN 1.072 nan 8.190 nan 0.000 0.425 282 V N 7.559 127.568 119.914 0.158 0.000 2.398 282 V HA 0.719 4.837 4.120 -0.004 0.000 0.286 282 V C -0.176 176.034 176.094 0.193 0.000 1.026 282 V CA 0.024 62.398 62.300 0.123 0.000 0.868 282 V CB 1.183 33.072 31.823 0.110 0.000 0.982 282 V HN 1.247 nan 8.190 nan 0.000 0.443 283 H N 1.736 120.849 119.070 0.072 0.000 3.110 283 H HA 0.522 5.076 4.556 -0.004 0.000 0.277 283 H C 0.407 175.835 175.328 0.167 0.000 1.571 283 H CA -0.481 55.653 56.048 0.143 0.000 1.206 283 H CB 0.823 30.685 29.762 0.166 0.000 1.852 283 H HN 0.479 nan 8.280 nan 0.000 0.629 284 H N -1.471 117.666 119.070 0.111 0.000 2.595 284 H HA 0.332 4.886 4.556 -0.004 0.000 0.265 284 H C 1.079 176.412 175.328 0.009 0.000 0.953 284 H CA 0.313 56.382 56.048 0.034 0.000 1.197 284 H CB 0.411 30.236 29.762 0.105 0.000 1.438 284 H HN 1.170 nan 8.280 nan 0.000 0.531 285 G N 0.249 108.854 108.800 -0.326 0.000 2.175 285 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.182 285 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.182 285 G C 0.710 175.430 174.900 -0.301 0.000 1.003 285 G CA -0.058 44.891 45.100 -0.252 0.000 0.666 285 G HN 0.806 nan 8.290 nan 0.000 0.506 286 G N 0.064 108.432 108.800 -0.721 0.000 2.380 286 G HA2 0.517 4.474 3.960 -0.004 0.000 0.242 286 G HA3 0.517 4.474 3.960 -0.004 0.000 0.242 286 G C 1.333 176.186 174.900 -0.078 0.000 1.298 286 G CA 0.419 45.345 45.100 -0.291 0.000 0.878 286 G HN 1.170 nan 8.290 nan 0.000 0.542 287 G N 1.643 110.439 108.800 -0.007 0.000 2.422 287 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.218 287 G HA3 -0.061 3.896 3.960 -0.004 0.000 0.218 287 G C 1.744 176.585 174.900 -0.098 0.000 1.146 287 G CA 1.334 46.459 45.100 0.042 0.000 0.769 287 G HN 0.914 nan 8.290 nan 0.000 0.547 288 G N 0.072 108.843 108.800 -0.048 0.000 2.408 288 G HA2 -0.106 3.851 3.960 -0.004 0.000 0.217 288 G HA3 -0.106 3.851 3.960 -0.004 0.000 0.217 288 G C 1.829 176.684 174.900 -0.075 0.000 1.150 288 G CA 1.676 46.757 45.100 -0.032 0.000 0.776 288 G HN 0.382 nan 8.290 nan 0.000 0.542 289 T N 0.851 115.352 114.554 -0.088 0.000 2.777 289 T HA -0.071 4.277 4.350 -0.004 0.000 0.266 289 T C 2.562 177.015 174.700 -0.411 0.000 1.040 289 T CA 1.041 62.987 62.100 -0.256 0.000 1.141 289 T CB -0.205 68.442 68.868 -0.369 0.000 0.868 289 T HN 0.052 nan 8.240 nan 0.000 0.444 290 V N 1.831 121.545 119.914 -0.335 0.000 2.287 290 V HA -0.193 3.924 4.120 -0.004 0.000 0.248 290 V C 2.591 178.472 176.094 -0.354 0.000 1.053 290 V CA 1.477 63.624 62.300 -0.255 0.000 1.027 290 V CB -0.527 31.176 31.823 -0.201 0.000 0.646 290 V HN 0.424 nan 8.190 nan 0.000 0.447 291 M N -0.530 118.756 119.600 -0.523 0.000 2.229 291 M HA -0.100 4.377 4.480 -0.004 0.000 0.264 291 M C 2.210 178.258 176.300 -0.420 0.000 1.063 291 M CA 1.697 56.555 55.300 -0.737 0.000 1.114 291 M CB -1.662 29.955 32.600 -1.638 0.000 1.387 291 M HN 0.383 nan 8.290 nan 0.000 0.420 292 T N 0.863 115.317 114.554 -0.167 0.000 2.904 292 T HA 0.033 4.380 4.350 -0.004 0.000 0.267 292 T C 1.901 176.626 174.700 0.042 0.000 1.059 292 T CA 1.281 63.477 62.100 0.159 0.000 1.137 292 T CB -0.144 68.882 68.868 0.264 0.000 0.879 292 T HN 0.454 nan 8.240 nan 0.000 0.467 293 A N 1.243 124.025 122.820 -0.064 0.000 1.898 293 A HA 0.040 4.357 4.320 -0.004 0.000 0.216 293 A C 2.234 179.793 177.584 -0.041 0.000 1.181 293 A CA 0.971 52.978 52.037 -0.049 0.000 0.620 293 A CB -0.682 18.278 19.000 -0.067 0.000 0.819 293 A HN 0.497 nan 8.150 nan 0.000 0.442 294 I N -0.191 120.328 120.570 -0.084 0.000 2.179 294 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 294 I C 2.278 178.391 176.117 -0.007 0.000 1.088 294 I CA 2.016 63.272 61.300 -0.073 0.000 1.357 294 I CB -0.404 37.512 38.000 -0.140 0.000 1.051 294 I HN 0.436 nan 8.210 nan 0.000 0.409 295 D N 0.935 121.365 120.400 0.050 0.000 2.178 295 D HA -0.167 4.470 4.640 -0.004 0.000 0.201 295 D C 2.033 178.373 176.300 0.068 0.000 0.980 295 D CA 1.282 55.343 54.000 0.100 0.000 0.842 295 D CB 0.116 41.038 40.800 0.204 0.000 0.948 295 D HN 0.321 nan 8.370 nan 0.000 0.472 296 A N -0.543 122.310 122.820 0.055 0.000 2.167 296 A HA 0.352 4.669 4.320 -0.004 0.000 0.214 296 A C 1.885 179.479 177.584 0.016 0.000 1.151 296 A CA 0.978 53.039 52.037 0.040 0.000 0.735 296 A CB -0.681 18.340 19.000 0.035 0.000 0.802 296 A HN 0.500 nan 8.150 nan 0.000 0.467 297 G N -0.175 108.628 108.800 0.005 0.000 2.221 297 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.265 297 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.265 297 G C 0.106 174.998 174.900 -0.013 0.000 1.041 297 G CA 0.561 45.656 45.100 -0.007 0.000 0.807 297 G HN 1.453 nan 8.290 nan 0.000 0.502 298 I N -3.064 117.497 120.570 -0.014 0.000 2.740 298 I HA 0.802 4.969 4.170 -0.004 0.000 0.303 298 I C -2.333 173.774 176.117 -0.016 0.000 1.044 298 I CA -3.389 57.901 61.300 -0.015 0.000 1.064 298 I CB 2.300 40.294 38.000 -0.011 0.000 1.249 298 I HN -0.130 nan 8.210 nan 0.000 0.433 299 P HA 0.152 nan 4.420 nan 0.000 0.272 299 P C -1.608 175.695 177.300 0.005 0.000 1.223 299 P CA 0.020 63.112 63.100 -0.015 0.000 0.784 299 P CB 0.576 32.266 31.700 -0.017 0.000 0.923 300 Q N 0.801 120.605 119.800 0.007 0.000 2.389 300 Q HA 0.708 5.046 4.340 -0.004 0.000 0.277 300 Q C -1.684 174.304 176.000 -0.019 0.000 1.082 300 Q CA -1.262 54.568 55.803 0.046 0.000 0.810 300 Q CB 1.881 30.700 28.738 0.134 0.000 1.374 300 Q HN 0.225 nan 8.270 nan 0.000 0.422 301 L N 2.191 123.387 121.223 -0.045 0.000 2.333 301 L HA 0.484 4.822 4.340 -0.004 0.000 0.280 301 L C -1.948 174.767 176.870 -0.259 0.000 1.004 301 L CA -0.713 54.063 54.840 -0.106 0.000 0.820 301 L CB 1.612 43.644 42.059 -0.046 0.000 1.247 301 L HN 0.680 nan 8.230 nan 0.000 0.416 302 L N 6.164 127.211 121.223 -0.293 0.000 2.264 302 L HA 0.723 5.061 4.340 -0.004 0.000 0.287 302 L C 0.282 177.030 176.870 -0.204 0.000 1.039 302 L CA 0.080 54.687 54.840 -0.388 0.000 0.829 302 L CB 1.217 43.074 42.059 -0.337 0.000 1.211 302 L HN 0.814 nan 8.230 nan 0.000 0.427 303 A N 5.552 128.281 122.820 -0.151 0.000 3.317 303 A HA 0.634 4.952 4.320 -0.004 0.000 0.307 303 A C -2.569 174.998 177.584 -0.030 0.000 1.003 303 A CA -1.036 50.956 52.037 -0.074 0.000 0.882 303 A CB -0.109 18.859 19.000 -0.054 0.000 1.136 303 A HN 0.356 nan 8.150 nan 0.000 0.488 304 P HA 0.065 nan 4.420 nan 0.000 0.274 304 P C -0.373 176.908 177.300 -0.032 0.000 1.246 304 P CA -0.114 63.000 63.100 0.024 0.000 0.795 304 P CB 0.662 32.379 31.700 0.029 0.000 1.006 305 D N 1.862 122.226 120.400 -0.060 0.000 2.583 305 D HA -0.060 4.577 4.640 -0.004 0.000 0.232 305 D C -1.080 175.105 176.300 -0.192 0.000 1.128 305 D CA -0.919 52.988 54.000 -0.155 0.000 0.859 305 D CB 0.556 41.183 40.800 -0.288 0.000 1.169 305 D HN 0.202 nan 8.370 nan 0.000 0.481 306 P HA -0.071 nan 4.420 nan 0.000 0.234 306 P C 0.786 177.994 177.300 -0.153 0.000 1.167 306 P CA 0.722 63.751 63.100 -0.118 0.000 0.763 306 P CB 0.242 31.896 31.700 -0.076 0.000 0.835 307 R N -0.719 119.607 120.500 -0.291 0.000 2.246 307 R HA 0.069 4.406 4.340 -0.004 0.000 0.199 307 R C 0.769 176.883 176.300 -0.310 0.000 0.984 307 R CA -0.017 55.906 56.100 -0.295 0.000 1.015 307 R CB -0.227 29.875 30.300 -0.331 0.000 0.930 307 R HN 0.108 nan 8.270 nan 0.000 0.475 308 D N 0.944 121.086 120.400 -0.429 0.000 2.343 308 D HA -0.003 4.634 4.640 -0.004 0.000 0.255 308 D C 0.429 176.760 176.300 0.051 0.000 1.187 308 D CA 0.183 54.121 54.000 -0.103 0.000 0.875 308 D CB 1.140 41.910 40.800 -0.050 0.000 1.136 308 D HN -0.062 nan 8.370 nan 0.000 0.469 309 Q N 3.148 123.015 119.800 0.111 0.000 2.319 309 Q HA 0.056 4.393 4.340 -0.004 0.000 0.202 309 Q C 0.522 176.332 176.000 -0.315 0.000 0.896 309 Q CA 0.126 55.856 55.803 -0.122 0.000 0.942 309 Q CB 0.264 28.898 28.738 -0.173 0.000 1.083 309 Q HN 0.559 nan 8.270 nan 0.000 0.510 310 F N 0.774 120.742 119.950 0.030 0.000 2.641 310 F HA 0.146 4.671 4.527 -0.004 0.000 0.302 310 F C 0.972 176.895 175.800 0.205 0.000 1.098 310 F CA 0.181 58.261 58.000 0.134 0.000 1.318 310 F CB 0.830 39.878 39.000 0.079 0.000 1.035 310 F HN -0.098 nan 8.300 nan 0.000 0.551 311 Q N -1.406 118.503 119.800 0.182 0.000 2.182 311 Q HA 0.083 4.420 4.340 -0.004 0.000 0.270 311 Q C 0.738 176.704 176.000 -0.057 0.000 0.861 311 Q CA 0.136 55.964 55.803 0.041 0.000 1.098 311 Q CB -0.256 28.498 28.738 0.026 0.000 1.188 311 Q HN 0.477 nan 8.270 nan 0.000 0.464 312 H N 0.419 119.380 119.070 -0.182 0.000 2.520 312 H HA 0.002 4.556 4.556 -0.004 0.000 0.279 312 H C 1.907 177.084 175.328 -0.251 0.000 0.990 312 H CA 1.862 57.797 56.048 -0.188 0.000 1.288 312 H CB 0.732 30.400 29.762 -0.157 0.000 1.446 312 H HN 0.239 nan 8.280 nan 0.000 0.538 313 T N -2.738 111.570 114.554 -0.410 0.000 3.035 313 T HA 0.068 4.415 4.350 -0.004 0.000 0.268 313 T C 1.920 176.450 174.700 -0.283 0.000 1.109 313 T CA 0.656 62.483 62.100 -0.455 0.000 1.119 313 T CB -0.235 68.123 68.868 -0.850 0.000 0.900 313 T HN 0.327 nan 8.240 nan 0.000 0.503 314 A N 1.069 123.771 122.820 -0.197 0.000 2.178 314 A HA 0.315 4.632 4.320 -0.004 0.000 0.211 314 A C 2.437 179.938 177.584 -0.139 0.000 1.157 314 A CA 0.015 52.045 52.037 -0.011 0.000 0.780 314 A CB -0.370 18.674 19.000 0.073 0.000 0.828 314 A HN 0.476 nan 8.150 nan 0.000 0.476 315 R N -0.148 120.197 120.500 -0.258 0.000 2.066 315 R HA -0.129 4.209 4.340 -0.004 0.000 0.232 315 R C 2.183 178.362 176.300 -0.201 0.000 1.131 315 R CA 1.571 57.515 56.100 -0.259 0.000 0.955 315 R CB -0.253 29.824 30.300 -0.371 0.000 0.851 315 R HN 0.733 nan 8.270 nan 0.000 0.432 316 E N 0.646 120.722 120.200 -0.208 0.000 2.077 316 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 316 E C 1.925 178.469 176.600 -0.094 0.000 0.989 316 E CA 1.243 57.566 56.400 -0.128 0.000 0.800 316 E CB -0.031 29.609 29.700 -0.099 0.000 0.746 316 E HN 0.370 nan 8.360 nan 0.000 0.452 317 A N 0.546 123.314 122.820 -0.086 0.000 1.902 317 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 317 A C 2.416 179.940 177.584 -0.101 0.000 1.181 317 A CA 1.370 53.364 52.037 -0.073 0.000 0.623 317 A CB -0.683 18.289 19.000 -0.047 0.000 0.818 317 A HN 0.232 nan 8.150 nan 0.000 0.443 318 V N -0.473 119.367 119.914 -0.123 0.000 2.332 318 V HA -0.226 3.891 4.120 -0.004 0.000 0.248 318 V C 2.843 178.878 176.094 -0.098 0.000 1.055 318 V CA 2.412 64.638 62.300 -0.125 0.000 1.038 318 V CB -0.656 31.087 31.823 -0.132 0.000 0.651 318 V HN 0.668 nan 8.190 nan 0.000 0.450 319 S N -0.677 114.967 115.700 -0.093 0.000 2.345 319 S HA -0.151 4.317 4.470 -0.004 0.000 0.219 319 S C 2.179 176.742 174.600 -0.062 0.000 1.031 319 S CA 1.253 59.408 58.200 -0.075 0.000 0.984 319 S CB -0.197 62.959 63.200 -0.074 0.000 0.874 319 S HN 0.527 nan 8.310 nan 0.000 0.451 320 R N 0.324 120.789 120.500 -0.059 0.000 2.096 320 R HA 0.066 4.403 4.340 -0.004 0.000 0.235 320 R C 2.232 178.504 176.300 -0.047 0.000 1.127 320 R CA 1.095 57.167 56.100 -0.047 0.000 0.968 320 R CB -0.208 30.068 30.300 -0.040 0.000 0.861 320 R HN 0.269 nan 8.270 nan 0.000 0.440 321 R N -0.406 120.059 120.500 -0.058 0.000 2.299 321 R HA 0.051 4.388 4.340 -0.004 0.000 0.197 321 R C 1.121 177.387 176.300 -0.057 0.000 0.971 321 R CA 0.793 56.858 56.100 -0.059 0.000 1.030 321 R CB -0.061 30.195 30.300 -0.073 0.000 0.932 321 R HN 0.502 nan 8.270 nan 0.000 0.477 322 G N 2.027 110.793 108.800 -0.057 0.000 2.147 322 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.244 322 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.244 322 G C 0.699 175.566 174.900 -0.054 0.000 1.005 322 G CA 0.554 45.623 45.100 -0.051 0.000 0.713 322 G HN 0.529 nan 8.290 nan 0.000 0.515 323 I N -2.485 118.045 120.570 -0.067 0.000 3.793 323 I HA 0.592 4.759 4.170 -0.004 0.000 0.315 323 I C 0.891 176.971 176.117 -0.061 0.000 1.275 323 I CA 0.423 61.683 61.300 -0.068 0.000 1.214 323 I CB 0.362 38.309 38.000 -0.089 0.000 1.018 323 I HN 0.515 nan 8.210 nan 0.000 0.439 324 G N 0.997 109.759 108.800 -0.063 0.000 2.488 324 G HA2 0.576 4.533 3.960 -0.004 0.000 0.301 324 G HA3 0.576 4.533 3.960 -0.004 0.000 0.301 324 G C -1.712 173.150 174.900 -0.063 0.000 1.339 324 G CA -0.837 44.228 45.100 -0.059 0.000 0.803 324 G HN 0.080 nan 8.290 nan 0.000 0.482 325 L N -0.102 121.082 121.223 -0.066 0.000 2.333 325 L HA 0.825 5.162 4.340 -0.004 0.000 0.269 325 L C -0.084 176.732 176.870 -0.091 0.000 1.010 325 L CA -1.351 53.449 54.840 -0.067 0.000 0.818 325 L CB 2.107 44.136 42.059 -0.049 0.000 1.306 325 L HN 0.621 nan 8.230 nan 0.000 0.430 326 V N -1.394 118.468 119.914 -0.087 0.000 2.638 326 V HA 0.891 5.008 4.120 -0.004 0.000 0.306 326 V C -0.566 175.481 176.094 -0.078 0.000 1.052 326 V CA -0.063 62.176 62.300 -0.102 0.000 0.885 326 V CB 1.603 33.354 31.823 -0.119 0.000 0.999 326 V HN 0.855 nan 8.190 nan 0.000 0.424 327 S N 2.924 118.577 115.700 -0.078 0.000 3.287 327 S HA 0.889 5.357 4.470 -0.004 0.000 0.324 327 S C -0.254 174.313 174.600 -0.055 0.000 1.205 327 S CA 0.225 58.391 58.200 -0.057 0.000 1.020 327 S CB 1.681 64.852 63.200 -0.048 0.000 1.398 327 S HN 1.850 nan 8.310 nan 0.000 0.679 328 T N -0.390 114.137 114.554 -0.045 0.000 2.883 328 T HA 0.505 4.852 4.350 -0.004 0.000 0.296 328 T C 1.135 175.811 174.700 -0.039 0.000 1.117 328 T CA 0.150 62.224 62.100 -0.044 0.000 1.006 328 T CB 1.050 69.892 68.868 -0.042 0.000 1.191 328 T HN 0.841 nan 8.240 nan 0.000 0.508 329 S N 0.911 116.588 115.700 -0.037 0.000 2.370 329 S HA -0.220 4.247 4.470 -0.004 0.000 0.226 329 S C 1.529 176.111 174.600 -0.030 0.000 1.033 329 S CA 1.707 59.889 58.200 -0.030 0.000 1.011 329 S CB -0.956 62.229 63.200 -0.024 0.000 0.852 329 S HN 0.922 nan 8.310 nan 0.000 0.457 330 D N 1.083 121.464 120.400 -0.032 0.000 2.350 330 D HA -0.073 4.564 4.640 -0.004 0.000 0.216 330 D C 1.276 177.561 176.300 -0.026 0.000 0.968 330 D CA 0.657 54.641 54.000 -0.027 0.000 0.894 330 D CB -0.186 40.599 40.800 -0.026 0.000 0.909 330 D HN 0.339 nan 8.370 nan 0.000 0.520 331 K N 0.429 120.813 120.400 -0.028 0.000 2.358 331 K HA 0.183 4.500 4.320 -0.004 0.000 0.200 331 K C 0.196 176.781 176.600 -0.026 0.000 1.030 331 K CA -0.240 56.031 56.287 -0.025 0.000 1.097 331 K CB 1.414 33.899 32.500 -0.025 0.000 0.862 331 K HN 0.073 nan 8.250 nan 0.000 0.534 332 V N 4.314 124.211 119.914 -0.028 0.000 2.521 332 V HA -0.023 4.094 4.120 -0.004 0.000 0.286 332 V C 0.141 176.218 176.094 -0.029 0.000 1.034 332 V CA -0.126 62.157 62.300 -0.028 0.000 1.045 332 V CB 0.567 32.371 31.823 -0.031 0.000 0.974 332 V HN 0.336 nan 8.190 nan 0.000 0.480 333 D N 3.766 124.152 120.400 -0.023 0.000 2.585 333 D HA 0.606 5.244 4.640 -0.004 0.000 0.254 333 D C 0.794 177.084 176.300 -0.016 0.000 1.067 333 D CA -0.181 53.805 54.000 -0.023 0.000 1.090 333 D CB 1.549 42.338 40.800 -0.018 0.000 1.408 333 D HN 0.394 nan 8.370 nan 0.000 0.554 334 A N -0.017 122.794 122.820 -0.015 0.000 1.940 334 A HA -0.209 4.108 4.320 -0.004 0.000 0.219 334 A C 1.517 179.110 177.584 0.016 0.000 1.176 334 A CA 1.851 53.888 52.037 0.001 0.000 0.631 334 A CB -0.841 18.159 19.000 0.000 0.000 0.814 334 A HN 0.594 nan 8.150 nan 0.000 0.446 335 D N -0.621 119.783 120.400 0.007 0.000 2.144 335 D HA -0.113 4.524 4.640 -0.004 0.000 0.199 335 D C 1.810 178.116 176.300 0.009 0.000 0.984 335 D CA 1.136 55.141 54.000 0.008 0.000 0.834 335 D CB -0.294 40.506 40.800 0.001 0.000 0.955 335 D HN 0.371 nan 8.370 nan 0.000 0.465 336 L N 0.675 121.901 121.223 0.005 0.000 2.056 336 L HA -0.078 4.260 4.340 -0.004 0.000 0.207 336 L C 2.197 179.079 176.870 0.020 0.000 1.078 336 L CA 1.270 56.112 54.840 0.004 0.000 0.749 336 L CB -0.492 41.563 42.059 -0.006 0.000 0.901 336 L HN -0.008 nan 8.230 nan 0.000 0.433 337 L N -0.980 120.266 121.223 0.039 0.000 2.046 337 L HA -0.203 4.134 4.340 -0.004 0.000 0.208 337 L C 2.733 179.649 176.870 0.077 0.000 1.077 337 L CA 1.263 56.154 54.840 0.084 0.000 0.747 337 L CB -0.541 41.601 42.059 0.138 0.000 0.896 337 L HN 0.236 nan 8.230 nan 0.000 0.432 338 R N -0.352 120.182 120.500 0.058 0.000 2.096 338 R HA -0.181 4.156 4.340 -0.004 0.000 0.235 338 R C 2.414 178.727 176.300 0.021 0.000 1.127 338 R CA 1.122 57.247 56.100 0.040 0.000 0.968 338 R CB -0.283 30.036 30.300 0.032 0.000 0.861 338 R HN 0.133 nan 8.270 nan 0.000 0.440 339 R N 1.338 121.847 120.500 0.015 0.000 2.081 339 R HA -0.120 4.217 4.340 -0.004 0.000 0.235 339 R C 2.031 178.332 176.300 0.001 0.000 1.131 339 R CA 1.268 57.370 56.100 0.004 0.000 0.960 339 R CB -0.837 29.462 30.300 -0.001 0.000 0.856 339 R HN 0.178 nan 8.270 nan 0.000 0.436 340 L N 0.198 121.426 121.223 0.008 0.000 2.013 340 L HA -0.082 4.256 4.340 -0.004 0.000 0.212 340 L C 1.975 178.844 176.870 -0.001 0.000 1.073 340 L CA 1.920 56.764 54.840 0.005 0.000 0.753 340 L CB -0.306 41.765 42.059 0.021 0.000 0.890 340 L HN 0.327 nan 8.230 nan 0.000 0.432 341 I N -1.128 119.443 120.570 0.001 0.000 3.059 341 I HA -0.007 4.160 4.170 -0.004 0.000 0.270 341 I C 2.126 178.234 176.117 -0.016 0.000 1.238 341 I CA 0.816 62.106 61.300 -0.016 0.000 1.478 341 I CB -0.522 37.462 38.000 -0.026 0.000 1.097 341 I HN 0.379 nan 8.210 nan 0.000 0.455 342 G N -0.825 107.969 108.800 -0.009 0.000 2.673 342 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.208 342 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.208 342 G C 0.441 175.334 174.900 -0.011 0.000 1.128 342 G CA -0.105 44.990 45.100 -0.010 0.000 0.805 342 G HN 0.182 nan 8.290 nan 0.000 0.526 343 D N 1.044 121.437 120.400 -0.012 0.000 2.359 343 D HA 0.139 4.776 4.640 -0.004 0.000 0.250 343 D C 1.197 177.487 176.300 -0.017 0.000 1.264 343 D CA -0.099 53.892 54.000 -0.014 0.000 0.911 343 D CB 0.736 41.528 40.800 -0.015 0.000 1.056 343 D HN 0.320 nan 8.370 nan 0.000 0.499 344 E N 1.135 121.325 120.200 -0.016 0.000 2.209 344 E HA -0.188 4.159 4.350 -0.004 0.000 0.196 344 E C 1.874 178.462 176.600 -0.019 0.000 0.993 344 E CA 1.071 57.461 56.400 -0.017 0.000 0.819 344 E CB 0.170 29.861 29.700 -0.016 0.000 0.745 344 E HN 0.553 nan 8.360 nan 0.000 0.477 345 S N 0.478 116.167 115.700 -0.019 0.000 2.423 345 S HA -0.096 4.372 4.470 -0.004 0.000 0.231 345 S C 1.957 176.542 174.600 -0.026 0.000 1.014 345 S CA 0.533 58.720 58.200 -0.022 0.000 0.965 345 S CB -0.285 62.903 63.200 -0.021 0.000 0.785 345 S HN 0.194 nan 8.310 nan 0.000 0.495 346 L N 0.680 121.888 121.223 -0.026 0.000 2.056 346 L HA 0.040 4.378 4.340 -0.004 0.000 0.207 346 L C 3.141 179.993 176.870 -0.030 0.000 1.078 346 L CA 1.585 56.407 54.840 -0.030 0.000 0.749 346 L CB -0.467 41.576 42.059 -0.027 0.000 0.901 346 L HN 0.325 nan 8.230 nan 0.000 0.433 347 R N -0.396 120.088 120.500 -0.026 0.000 2.090 347 R HA -0.120 4.217 4.340 -0.004 0.000 0.228 347 R C 2.283 178.568 176.300 -0.025 0.000 1.110 347 R CA 1.694 57.780 56.100 -0.024 0.000 0.973 347 R CB -0.158 30.130 30.300 -0.022 0.000 0.869 347 R HN 0.204 nan 8.270 nan 0.000 0.440 348 T N 0.629 115.168 114.554 -0.024 0.000 2.652 348 T HA -0.168 4.180 4.350 -0.004 0.000 0.267 348 T C 1.774 176.457 174.700 -0.028 0.000 1.039 348 T CA 1.603 63.689 62.100 -0.024 0.000 1.153 348 T CB -0.340 68.515 68.868 -0.022 0.000 0.863 348 T HN 0.468 nan 8.240 nan 0.000 0.428 349 A N 1.346 124.147 122.820 -0.032 0.000 1.902 349 A HA 0.123 4.441 4.320 -0.004 0.000 0.217 349 A C 2.646 180.203 177.584 -0.046 0.000 1.181 349 A CA 1.956 53.970 52.037 -0.039 0.000 0.623 349 A CB -1.152 17.823 19.000 -0.043 0.000 0.818 349 A HN 0.518 nan 8.150 nan 0.000 0.443 350 A N -0.265 122.529 122.820 -0.045 0.000 1.908 350 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 350 A C 2.267 179.827 177.584 -0.040 0.000 1.181 350 A CA 1.579 53.587 52.037 -0.049 0.000 0.627 350 A CB -0.479 18.496 19.000 -0.042 0.000 0.818 350 A HN 0.543 nan 8.150 nan 0.000 0.445 351 R N -0.499 119.982 120.500 -0.031 0.000 2.092 351 R HA -0.091 4.246 4.340 -0.004 0.000 0.231 351 R C 2.068 178.352 176.300 -0.025 0.000 1.119 351 R CA 1.369 57.455 56.100 -0.023 0.000 0.970 351 R CB -0.306 29.983 30.300 -0.019 0.000 0.864 351 R HN 0.700 nan 8.270 nan 0.000 0.440 352 E N 0.294 120.476 120.200 -0.030 0.000 2.051 352 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 352 E C 2.076 178.652 176.600 -0.039 0.000 0.991 352 E CA 1.340 57.721 56.400 -0.032 0.000 0.799 352 E CB -0.034 29.645 29.700 -0.033 0.000 0.748 352 E HN 0.062 nan 8.360 nan 0.000 0.449 353 V N 1.438 121.322 119.914 -0.050 0.000 2.407 353 V HA -0.274 3.843 4.120 -0.004 0.000 0.248 353 V C 2.461 178.525 176.094 -0.050 0.000 1.055 353 V CA 1.913 64.176 62.300 -0.063 0.000 1.049 353 V CB -0.566 31.203 31.823 -0.090 0.000 0.662 353 V HN 0.229 nan 8.190 nan 0.000 0.455 354 R N 0.016 120.493 120.500 -0.038 0.000 2.083 354 R HA -0.197 4.140 4.340 -0.004 0.000 0.237 354 R C 2.348 178.645 176.300 -0.006 0.000 1.137 354 R CA 1.765 57.855 56.100 -0.015 0.000 0.951 354 R CB -0.215 30.081 30.300 -0.007 0.000 0.851 354 R HN 0.474 nan 8.270 nan 0.000 0.434 355 E N 0.629 120.821 120.200 -0.013 0.000 2.097 355 E HA -0.261 4.086 4.350 -0.004 0.000 0.196 355 E C 1.752 178.343 176.600 -0.014 0.000 1.000 355 E CA 1.448 57.842 56.400 -0.011 0.000 0.804 355 E CB -0.238 29.453 29.700 -0.016 0.000 0.740 355 E HN 0.550 nan 8.360 nan 0.000 0.454 356 E N 0.215 120.399 120.200 -0.026 0.000 2.051 356 E HA -0.185 4.162 4.350 -0.004 0.000 0.192 356 E C 2.077 178.663 176.600 -0.023 0.000 0.991 356 E CA 0.957 57.334 56.400 -0.037 0.000 0.799 356 E CB -0.086 29.579 29.700 -0.058 0.000 0.748 356 E HN 0.106 nan 8.360 nan 0.000 0.449 357 M N 1.419 121.015 119.600 -0.007 0.000 2.117 357 M HA -0.126 4.351 4.480 -0.004 0.000 0.262 357 M C 2.314 178.647 176.300 0.055 0.000 1.065 357 M CA 1.572 56.892 55.300 0.034 0.000 1.114 357 M CB -0.381 32.246 32.600 0.046 0.000 1.361 357 M HN 0.212 nan 8.290 nan 0.000 0.408 358 V N -1.591 118.347 119.914 0.040 0.000 3.380 358 V HA 0.128 4.245 4.120 -0.004 0.000 0.268 358 V C 1.964 178.076 176.094 0.029 0.000 1.168 358 V CA 1.128 63.454 62.300 0.043 0.000 1.156 358 V CB -1.761 30.083 31.823 0.034 0.000 0.785 358 V HN 0.426 nan 8.190 nan 0.000 0.487 359 A N 0.109 122.940 122.820 0.018 0.000 2.275 359 A HA 0.475 4.793 4.320 -0.004 0.000 0.212 359 A C 1.012 178.606 177.584 0.017 0.000 1.201 359 A CA -0.064 51.979 52.037 0.010 0.000 0.843 359 A CB -0.340 18.658 19.000 -0.004 0.000 0.873 359 A HN 0.585 nan 8.150 nan 0.000 0.492 360 L N 0.282 121.528 121.223 0.038 0.000 2.472 360 L HA 0.239 4.577 4.340 -0.004 0.000 0.260 360 L C -2.246 174.661 176.870 0.060 0.000 1.209 360 L CA -2.093 52.785 54.840 0.063 0.000 0.817 360 L CB 0.101 42.230 42.059 0.116 0.000 1.106 360 L HN -0.010 nan 8.230 nan 0.000 0.479 361 P HA 0.008 nan 4.420 nan 0.000 0.265 361 P C -0.449 176.875 177.300 0.040 0.000 1.193 361 P CA -0.188 62.926 63.100 0.024 0.000 0.765 361 P CB 0.344 32.040 31.700 -0.007 0.000 0.823 362 T N 1.398 115.961 114.554 0.016 0.000 2.766 362 T HA 0.178 4.525 4.350 -0.004 0.000 0.295 362 T C -1.769 172.941 174.700 0.017 0.000 1.024 362 T CA -1.519 60.593 62.100 0.020 0.000 1.018 362 T CB -0.251 68.620 68.868 0.004 0.000 1.002 362 T HN 0.161 nan 8.240 nan 0.000 0.532 363 P HA -0.070 nan 4.420 nan 0.000 0.216 363 P C 1.686 178.978 177.300 -0.013 0.000 1.153 363 P CA 1.640 64.751 63.100 0.019 0.000 0.858 363 P CB -0.364 31.343 31.700 0.011 0.000 0.789 364 A N -0.039 122.769 122.820 -0.020 0.000 1.902 364 A HA -0.246 4.072 4.320 -0.004 0.000 0.217 364 A C 2.152 179.693 177.584 -0.072 0.000 1.181 364 A CA 1.742 53.750 52.037 -0.048 0.000 0.623 364 A CB -1.247 17.734 19.000 -0.032 0.000 0.818 364 A HN 0.189 nan 8.150 nan 0.000 0.443 365 E N -0.963 119.202 120.200 -0.058 0.000 2.150 365 E HA -0.112 4.236 4.350 -0.004 0.000 0.193 365 E C 1.983 178.516 176.600 -0.113 0.000 0.985 365 E CA 1.476 57.828 56.400 -0.080 0.000 0.814 365 E CB -0.233 29.426 29.700 -0.069 0.000 0.752 365 E HN 0.606 nan 8.360 nan 0.000 0.466 366 T N 0.645 115.151 114.554 -0.080 0.000 2.821 366 T HA -0.096 4.251 4.350 -0.004 0.000 0.267 366 T C 2.079 176.743 174.700 -0.060 0.000 1.046 366 T CA 0.682 62.743 62.100 -0.066 0.000 1.139 366 T CB -0.096 68.804 68.868 0.054 0.000 0.871 366 T HN -0.023 nan 8.240 nan 0.000 0.454 367 V N 1.958 121.789 119.914 -0.139 0.000 2.287 367 V HA -0.236 3.881 4.120 -0.004 0.000 0.248 367 V C 2.638 178.605 176.094 -0.212 0.000 1.053 367 V CA 1.695 63.787 62.300 -0.347 0.000 1.027 367 V CB -0.561 30.903 31.823 -0.599 0.000 0.646 367 V HN 0.443 nan 8.190 nan 0.000 0.447 368 R N -0.211 120.201 120.500 -0.147 0.000 2.081 368 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 368 R C 2.494 178.747 176.300 -0.078 0.000 1.131 368 R CA 1.433 57.480 56.100 -0.089 0.000 0.960 368 R CB -0.440 29.810 30.300 -0.083 0.000 0.856 368 R HN 0.510 nan 8.270 nan 0.000 0.436 369 R N 0.595 121.001 120.500 -0.157 0.000 2.083 369 R HA -0.102 4.236 4.340 -0.004 0.000 0.237 369 R C 2.375 178.690 176.300 0.025 0.000 1.137 369 R CA 1.462 57.401 56.100 -0.268 0.000 0.951 369 R CB -0.464 29.354 30.300 -0.803 0.000 0.851 369 R HN 0.227 nan 8.270 nan 0.000 0.434 370 I N 0.240 120.923 120.570 0.187 0.000 2.179 370 I HA -0.263 3.904 4.170 -0.004 0.000 0.242 370 I C 2.317 178.577 176.117 0.239 0.000 1.088 370 I CA 1.166 62.687 61.300 0.367 0.000 1.357 370 I CB -0.298 37.954 38.000 0.420 0.000 1.051 370 I HN -0.028 nan 8.210 nan 0.000 0.409 371 V N 0.709 120.718 119.914 0.160 0.000 2.332 371 V HA -0.293 3.824 4.120 -0.004 0.000 0.248 371 V C 2.528 178.684 176.094 0.102 0.000 1.055 371 V CA 2.151 64.527 62.300 0.126 0.000 1.038 371 V CB -0.634 31.249 31.823 0.099 0.000 0.651 371 V HN 0.430 nan 8.190 nan 0.000 0.450 372 E N 0.895 121.146 120.200 0.086 0.000 2.058 372 E HA -0.266 4.081 4.350 -0.004 0.000 0.194 372 E C 2.232 178.897 176.600 0.109 0.000 0.997 372 E CA 1.799 58.245 56.400 0.077 0.000 0.801 372 E CB -0.351 29.376 29.700 0.044 0.000 0.746 372 E HN 0.477 nan 8.360 nan 0.000 0.450 373 R N 0.826 121.430 120.500 0.174 0.000 2.096 373 R HA -0.064 4.274 4.340 -0.004 0.000 0.235 373 R C 2.266 178.636 176.300 0.118 0.000 1.127 373 R CA 1.894 58.109 56.100 0.192 0.000 0.968 373 R CB -0.700 29.797 30.300 0.328 0.000 0.861 373 R HN 0.541 nan 8.270 nan 0.000 0.440 374 I N -2.372 118.261 120.570 0.105 0.000 3.793 374 I HA 0.284 4.451 4.170 -0.004 0.000 0.315 374 I C -0.061 176.087 176.117 0.050 0.000 1.275 374 I CA -0.284 61.053 61.300 0.062 0.000 1.214 374 I CB 0.326 38.353 38.000 0.046 0.000 1.018 374 I HN -0.082 nan 8.210 nan 0.000 0.439 375 S N 0.000 115.736 115.700 0.060 0.000 2.498 375 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 375 S CA 0.000 58.230 58.200 0.050 0.000 1.107 375 S CB 0.000 63.234 63.200 0.057 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517