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 1m3x_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.521 177.584 -0.105 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 L N 1.411 122.558 121.223 -0.127 0.000 2.346 2 L HA 0.580 4.920 4.340 0.000 0.000 0.274 2 L C -0.322 176.417 176.870 -0.218 0.000 1.007 2 L CA -0.898 53.833 54.840 -0.181 0.000 0.818 2 L CB 1.832 43.785 42.059 -0.177 0.000 1.284 2 L HN 0.210 nan 8.230 nan 0.000 0.424 3 L N 1.030 122.061 121.223 -0.321 0.000 2.452 3 L HA 0.057 4.397 4.340 0.000 0.000 0.267 3 L C 1.682 178.273 176.870 -0.464 0.000 1.188 3 L CA 0.051 54.610 54.840 -0.468 0.000 0.821 3 L CB 1.486 43.057 42.059 -0.813 0.000 1.102 3 L HN 0.903 nan 8.230 nan 0.000 0.470 4 S N 1.710 117.188 115.700 -0.370 0.000 2.407 4 S HA -0.260 4.210 4.470 0.000 0.000 0.235 4 S C 1.177 175.722 174.600 -0.092 0.000 1.036 4 S CA 1.771 59.869 58.200 -0.170 0.000 1.013 4 S CB -0.590 62.589 63.200 -0.035 0.000 0.820 4 S HN 0.656 nan 8.310 nan 0.000 0.476 5 F N 0.601 120.564 119.950 0.023 0.000 2.664 5 F HA 0.585 5.112 4.527 -0.000 0.000 0.303 5 F C 1.704 177.581 175.800 0.129 0.000 1.092 5 F CA -0.760 57.277 58.000 0.062 0.000 1.305 5 F CB -0.417 38.641 39.000 0.097 0.000 1.054 5 F HN 0.201 nan 8.300 nan 0.000 0.565 6 E N 1.490 121.649 120.200 -0.068 0.000 2.107 6 E HA -0.177 4.173 4.350 0.000 0.000 0.191 6 E C 2.371 179.010 176.600 0.066 0.000 0.982 6 E CA 0.672 57.100 56.400 0.047 0.000 0.809 6 E CB -0.082 29.498 29.700 -0.199 0.000 0.756 6 E HN 0.454 nan 8.360 nan 0.000 0.459 7 R N 1.081 121.557 120.500 -0.040 0.000 2.119 7 R HA -0.224 4.116 4.340 0.000 0.000 0.246 7 R C 2.312 178.568 176.300 -0.072 0.000 1.146 7 R CA 2.373 58.427 56.100 -0.077 0.000 0.962 7 R CB -0.271 29.984 30.300 -0.076 0.000 0.863 7 R HN 0.152 nan 8.270 nan 0.000 0.442 8 K N -1.280 119.053 120.400 -0.112 0.000 2.360 8 K HA -0.172 4.148 4.320 0.000 0.000 0.201 8 K C 1.066 177.505 176.600 -0.269 0.000 1.046 8 K CA 1.536 57.686 56.287 -0.229 0.000 0.945 8 K CB -0.171 32.116 32.500 -0.355 0.000 0.750 8 K HN 0.317 nan 8.250 nan 0.000 0.464 9 Y N 1.237 121.536 120.300 -0.001 0.000 2.510 9 Y HA 0.191 4.741 4.550 0.000 0.000 0.273 9 Y C 0.724 176.636 175.900 0.021 0.000 1.119 9 Y CA -0.217 57.894 58.100 0.018 0.000 1.286 9 Y CB 0.350 38.832 38.460 0.036 0.000 1.061 9 Y HN -0.140 nan 8.280 nan 0.000 0.542 10 R N 1.898 122.433 120.500 0.059 0.000 4.164 10 R HA 0.178 4.518 4.340 0.000 0.000 0.195 10 R C -0.330 176.059 176.300 0.147 0.000 1.712 10 R CA -0.153 55.927 56.100 -0.035 0.000 1.457 10 R CB -0.529 29.462 30.300 -0.515 0.000 1.387 10 R HN 0.075 nan 8.270 nan 0.000 0.785 11 V N -1.470 118.580 119.914 0.226 0.000 3.096 11 V HA 0.647 4.767 4.120 0.000 0.000 0.319 11 V C -2.366 173.879 176.094 0.250 0.000 1.082 11 V CA -2.768 59.646 62.300 0.189 0.000 1.022 11 V CB 1.467 33.360 31.823 0.117 0.000 1.103 11 V HN 0.160 nan 8.190 nan 0.000 0.455 12 P HA 0.632 nan 4.420 nan 0.000 0.276 12 P C 0.147 177.524 177.300 0.129 0.000 1.252 12 P CA 1.129 64.332 63.100 0.172 0.000 0.802 12 P CB 0.667 32.446 31.700 0.131 0.000 1.035 13 G N -0.877 107.991 108.800 0.113 0.000 2.619 13 G HA2 0.369 4.329 3.960 0.000 0.000 0.686 13 G HA3 0.369 4.329 3.960 0.000 0.000 0.686 13 G C 0.316 175.262 174.900 0.077 0.000 1.256 13 G CA 0.175 45.329 45.100 0.090 0.000 0.826 13 G HN 1.057 nan 8.290 nan 0.000 0.619 14 G N -1.774 107.073 108.800 0.078 0.000 2.254 14 G HA2 0.168 4.128 3.960 0.000 0.000 0.225 14 G HA3 0.168 4.128 3.960 0.000 0.000 0.225 14 G C 1.290 176.253 174.900 0.106 0.000 1.003 14 G CA 1.237 46.383 45.100 0.076 0.000 0.622 14 G HN 2.856 nan 8.290 nan 0.000 0.507 15 T N -0.146 114.485 114.554 0.128 0.000 2.903 15 T HA 0.557 4.907 4.350 0.000 0.000 0.314 15 T C 1.566 176.366 174.700 0.167 0.000 1.078 15 T CA 0.433 62.640 62.100 0.179 0.000 1.114 15 T CB 1.387 70.362 68.868 0.178 0.000 0.987 15 T HN 0.368 nan 8.240 nan 0.000 0.548 16 L N 1.332 122.693 121.223 0.230 0.000 2.515 16 L HA 0.336 4.676 4.340 0.000 0.000 0.223 16 L C 0.095 177.065 176.870 0.166 0.000 1.079 16 L CA -0.063 54.904 54.840 0.213 0.000 0.857 16 L CB 0.428 42.666 42.059 0.298 0.000 1.050 16 L HN 0.478 nan 8.230 nan 0.000 0.476 17 V N -1.057 118.942 119.914 0.142 0.000 2.971 17 V HA 0.574 4.694 4.120 0.000 0.000 0.309 17 V C 0.597 176.669 176.094 -0.035 0.000 1.130 17 V CA -0.273 62.000 62.300 -0.044 0.000 0.964 17 V CB 1.587 33.224 31.823 -0.309 0.000 1.029 17 V HN 0.258 nan 8.190 nan 0.000 0.427 18 G N 2.501 111.251 108.800 -0.083 0.000 2.153 18 G HA2 0.010 3.970 3.960 0.000 0.000 0.252 18 G HA3 0.010 3.970 3.960 0.000 0.000 0.252 18 G C 1.207 176.107 174.900 0.000 0.000 0.994 18 G CA 0.983 46.071 45.100 -0.020 0.000 0.698 18 G HN 2.301 nan 8.290 nan 0.000 0.521 19 G N 1.173 109.982 108.800 0.015 0.000 2.692 19 G HA2 -0.389 3.571 3.960 0.000 0.000 0.339 19 G HA3 -0.389 3.571 3.960 0.000 0.000 0.339 19 G C 1.165 176.089 174.900 0.039 0.000 1.226 19 G CA 1.549 46.664 45.100 0.024 0.000 0.979 19 G HN 1.965 nan 8.290 nan 0.000 0.549 20 N N 1.084 119.792 118.700 0.012 0.000 2.230 20 N HA 0.151 4.891 4.740 0.000 0.000 0.202 20 N C 1.958 177.458 175.510 -0.017 0.000 1.119 20 N CA 0.609 53.677 53.050 0.030 0.000 0.851 20 N CB 0.205 38.714 38.487 0.038 0.000 0.990 20 N HN 0.452 nan 8.380 nan 0.000 0.497 21 L N 0.268 121.411 121.223 -0.134 0.000 1.990 21 L HA -0.051 4.289 4.340 0.000 0.000 0.213 21 L C 0.551 177.147 176.870 -0.458 0.000 1.072 21 L CA 1.791 56.389 54.840 -0.403 0.000 0.755 21 L CB -0.805 40.841 42.059 -0.687 0.000 0.889 21 L HN 0.065 nan 8.230 nan 0.000 0.432 22 F N -1.227 118.769 119.950 0.078 0.000 2.668 22 F HA 0.185 4.712 4.527 0.000 0.000 0.301 22 F C 0.502 176.049 175.800 -0.421 0.000 1.106 22 F CA -1.057 56.887 58.000 -0.093 0.000 1.289 22 F CB -0.232 38.647 39.000 -0.201 0.000 1.006 22 F HN -0.007 nan 8.300 nan 0.000 0.535 23 D N 2.215 122.633 120.400 0.029 0.000 2.551 23 D HA 0.228 4.868 4.640 0.000 0.000 0.223 23 D C -0.500 175.843 176.300 0.071 0.000 1.144 23 D CA 0.299 54.298 54.000 -0.001 0.000 1.025 23 D CB -0.480 40.393 40.800 0.122 0.000 1.085 23 D HN 0.173 nan 8.370 nan 0.000 0.506 24 F N -0.492 119.303 119.950 -0.258 0.000 2.817 24 F HA 0.623 5.150 4.527 -0.000 0.000 0.317 24 F C -1.401 174.241 175.800 -0.265 0.000 1.168 24 F CA -1.557 56.385 58.000 -0.097 0.000 0.911 24 F CB 0.891 39.936 39.000 0.075 0.000 1.337 24 F HN -0.121 nan 8.300 nan 0.000 0.464 25 W N 0.602 122.119 121.300 0.362 0.000 2.736 25 W HA 0.740 5.400 4.660 -0.000 0.000 0.355 25 W C -1.419 175.287 176.519 0.311 0.000 1.102 25 W CA -1.279 56.215 57.345 0.248 0.000 1.164 25 W CB 2.166 31.763 29.460 0.228 0.000 1.422 25 W HN 0.343 nan 8.180 nan 0.000 0.572 26 V N 2.186 122.382 119.914 0.470 0.000 2.398 26 V HA 0.476 4.596 4.120 0.000 0.000 0.282 26 V C 0.665 176.974 176.094 0.358 0.000 1.014 26 V CA 0.411 62.924 62.300 0.354 0.000 0.838 26 V CB 0.577 32.557 31.823 0.260 0.000 1.018 26 V HN 0.967 nan 8.190 nan 0.000 0.432 27 G N 7.556 116.513 108.800 0.261 0.000 2.550 27 G HA2 -0.201 3.759 3.960 0.000 0.000 0.277 27 G HA3 -0.201 3.759 3.960 0.000 0.000 0.277 27 G C -1.002 173.986 174.900 0.146 0.000 1.190 27 G CA 0.377 45.583 45.100 0.177 0.000 0.971 27 G HN 0.553 nan 8.290 nan 0.000 0.559 28 P HA 0.205 nan 4.420 nan 0.000 0.235 28 P C 0.470 177.789 177.300 0.032 0.000 1.177 28 P CA 0.474 63.520 63.100 -0.090 0.000 0.785 28 P CB 0.050 31.573 31.700 -0.296 0.000 0.885 29 F N 0.539 120.632 119.950 0.238 0.000 2.456 29 F HA 0.179 4.706 4.527 0.000 0.000 0.358 29 F C 1.143 177.089 175.800 0.243 0.000 1.095 29 F CA -0.503 57.624 58.000 0.212 0.000 1.216 29 F CB -0.196 38.871 39.000 0.112 0.000 1.125 29 F HN -0.101 nan 8.300 nan 0.000 0.549 30 Y N 3.304 123.716 120.300 0.186 0.000 2.301 30 Y HA 0.433 4.983 4.550 0.000 0.000 0.325 30 Y C 0.171 175.907 175.900 -0.274 0.000 1.203 30 Y CA -0.678 57.239 58.100 -0.304 0.000 1.255 30 Y CB 0.862 39.118 38.460 -0.340 0.000 1.232 30 Y HN 0.434 nan 8.280 nan 0.000 0.501 31 V N 3.756 122.848 119.914 -1.369 0.000 3.064 31 V HA 0.486 4.606 4.120 0.000 0.000 0.215 31 V C 0.917 176.365 176.094 -1.077 0.000 1.167 31 V CA 0.523 62.204 62.300 -1.031 0.000 1.286 31 V CB -1.058 30.120 31.823 -1.075 0.000 1.103 31 V HN 1.246 nan 8.190 nan 0.000 0.510 32 G N -0.552 107.581 108.800 -1.113 0.000 2.814 32 G HA2 -0.272 3.688 3.960 0.000 0.000 0.677 32 G HA3 -0.272 3.688 3.960 0.000 0.000 0.677 32 G C -0.002 174.698 174.900 -0.333 0.000 1.429 32 G CA 0.250 45.059 45.100 -0.485 0.000 0.868 32 G HN 0.534 nan 8.290 nan 0.000 0.553 33 F N 0.493 120.250 119.950 -0.322 0.000 2.126 33 F HA 0.064 4.591 4.527 0.000 0.000 0.299 33 F C 2.357 177.758 175.800 -0.665 0.000 1.096 33 F CA 2.518 60.096 58.000 -0.703 0.000 1.255 33 F CB -0.348 38.284 39.000 -0.614 0.000 0.997 33 F HN 0.330 nan 8.300 nan 0.000 0.479 34 F N 0.354 120.091 119.950 -0.356 0.000 2.604 34 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 34 F C 2.527 178.162 175.800 -0.274 0.000 1.131 34 F CA 0.854 58.654 58.000 -0.333 0.000 1.457 34 F CB -1.230 37.735 39.000 -0.058 0.000 1.095 34 F HN 0.064 nan 8.300 nan 0.000 0.574 35 G N -0.336 108.334 108.800 -0.217 0.000 2.396 35 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 35 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 35 G C 1.795 176.571 174.900 -0.207 0.000 1.166 35 G CA 0.779 45.759 45.100 -0.199 0.000 0.793 35 G HN 0.217 nan 8.290 nan 0.000 0.533 36 V N 1.564 121.223 119.914 -0.425 0.000 2.358 36 V HA -0.102 4.018 4.120 0.000 0.000 0.246 36 V C 3.301 179.221 176.094 -0.290 0.000 1.047 36 V CA 1.946 64.004 62.300 -0.403 0.000 1.035 36 V CB -0.663 30.720 31.823 -0.733 0.000 0.658 36 V HN 0.453 nan 8.190 nan 0.000 0.452 37 A N 0.411 122.938 122.820 -0.488 0.000 1.877 37 A HA -0.263 4.057 4.320 0.000 0.000 0.216 37 A C 2.540 180.184 177.584 0.101 0.000 1.186 37 A CA 2.662 54.513 52.037 -0.309 0.000 0.620 37 A CB -1.090 17.700 19.000 -0.350 0.000 0.822 37 A HN 0.586 nan 8.150 nan 0.000 0.443 38 T N -2.850 111.826 114.554 0.203 0.000 2.915 38 T HA -0.149 4.201 4.350 0.000 0.000 0.269 38 T C 1.661 176.496 174.700 0.226 0.000 1.071 38 T CA 1.598 63.890 62.100 0.321 0.000 1.132 38 T CB -0.467 68.642 68.868 0.401 0.000 0.878 38 T HN 0.347 nan 8.240 nan 0.000 0.479 39 F N 0.932 120.904 119.950 0.036 0.000 2.134 39 F HA 0.062 4.589 4.527 0.000 0.000 0.299 39 F C 1.714 177.510 175.800 -0.006 0.000 1.097 39 F CA 1.007 59.004 58.000 -0.004 0.000 1.264 39 F CB -0.732 38.241 39.000 -0.045 0.000 1.001 39 F HN 0.248 nan 8.300 nan 0.000 0.479 40 F N 0.315 120.176 119.950 -0.149 0.000 2.026 40 F HA -0.235 4.292 4.527 0.000 0.000 0.296 40 F C 2.031 177.640 175.800 -0.318 0.000 1.133 40 F CA 1.907 59.719 58.000 -0.313 0.000 1.188 40 F CB -1.212 37.538 39.000 -0.417 0.000 0.968 40 F HN -0.039 nan 8.300 nan 0.000 0.476 41 F N 0.776 120.573 119.950 -0.255 0.000 2.161 41 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 41 F C 2.586 178.151 175.800 -0.391 0.000 1.089 41 F CA 1.329 59.108 58.000 -0.368 0.000 1.282 41 F CB -1.574 37.330 39.000 -0.161 0.000 1.010 41 F HN 0.131 nan 8.300 nan 0.000 0.485 42 A N -0.308 122.428 122.820 -0.140 0.000 1.897 42 A HA 0.072 4.392 4.320 0.000 0.000 0.215 42 A C 2.425 179.820 177.584 -0.316 0.000 1.181 42 A CA 1.446 53.353 52.037 -0.217 0.000 0.620 42 A CB -1.232 17.667 19.000 -0.168 0.000 0.821 42 A HN 0.277 nan 8.150 nan 0.000 0.443 43 A N -0.306 122.228 122.820 -0.477 0.000 1.877 43 A HA -0.038 4.282 4.320 0.000 0.000 0.216 43 A C 2.120 179.490 177.584 -0.356 0.000 1.186 43 A CA 1.754 53.504 52.037 -0.479 0.000 0.620 43 A CB -0.719 17.867 19.000 -0.690 0.000 0.822 43 A HN 0.662 nan 8.150 nan 0.000 0.443 44 L N 0.316 121.275 121.223 -0.440 0.000 2.042 44 L HA -0.074 4.266 4.340 0.000 0.000 0.210 44 L C 2.384 179.112 176.870 -0.236 0.000 1.076 44 L CA 2.441 57.059 54.840 -0.371 0.000 0.749 44 L CB -1.216 40.498 42.059 -0.576 0.000 0.893 44 L HN 0.315 nan 8.230 nan 0.000 0.432 45 G N -0.509 108.145 108.800 -0.243 0.000 2.418 45 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 45 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 45 G C 1.670 176.481 174.900 -0.149 0.000 1.158 45 G CA 1.077 46.057 45.100 -0.200 0.000 0.771 45 G HN 0.478 nan 8.290 nan 0.000 0.545 46 I N 0.402 120.882 120.570 -0.151 0.000 2.315 46 I HA -0.084 4.086 4.170 0.000 0.000 0.248 46 I C 2.610 178.708 176.117 -0.032 0.000 1.117 46 I CA 0.576 61.820 61.300 -0.092 0.000 1.404 46 I CB -0.116 37.821 38.000 -0.107 0.000 1.071 46 I HN 0.158 nan 8.210 nan 0.000 0.419 47 I N 0.531 121.069 120.570 -0.052 0.000 2.179 47 I HA -0.308 3.862 4.170 0.000 0.000 0.242 47 I C 2.327 178.501 176.117 0.096 0.000 1.088 47 I CA 1.508 62.811 61.300 0.006 0.000 1.357 47 I CB -0.248 37.726 38.000 -0.043 0.000 1.051 47 I HN 0.203 nan 8.210 nan 0.000 0.409 48 L N 0.191 121.456 121.223 0.071 0.000 2.275 48 L HA -0.176 4.164 4.340 0.000 0.000 0.215 48 L C 2.386 179.313 176.870 0.096 0.000 1.119 48 L CA 0.635 55.554 54.840 0.132 0.000 0.790 48 L CB -0.368 41.710 42.059 0.032 0.000 0.919 48 L HN 0.283 nan 8.230 nan 0.000 0.443 49 I N 0.107 120.712 120.570 0.058 0.000 2.333 49 I HA -0.152 4.018 4.170 0.000 0.000 0.246 49 I C 2.813 178.994 176.117 0.107 0.000 1.106 49 I CA 1.300 62.632 61.300 0.053 0.000 1.411 49 I CB -1.234 36.783 38.000 0.028 0.000 1.082 49 I HN 0.147 nan 8.210 nan 0.000 0.420 50 A N 0.360 123.290 122.820 0.183 0.000 1.902 50 A HA -0.243 4.077 4.320 0.000 0.000 0.217 50 A C 2.199 179.934 177.584 0.251 0.000 1.181 50 A CA 1.255 53.481 52.037 0.316 0.000 0.623 50 A CB -1.092 18.135 19.000 0.378 0.000 0.818 50 A HN 0.557 nan 8.150 nan 0.000 0.443 51 W N 1.077 122.395 121.300 0.031 0.000 2.335 51 W HA -0.154 4.506 4.660 0.000 0.000 0.311 51 W C 2.624 179.099 176.519 -0.073 0.000 1.213 51 W CA 1.448 58.787 57.345 -0.010 0.000 1.274 51 W CB -0.984 28.470 29.460 -0.010 0.000 1.148 51 W HN 0.346 nan 8.180 nan 0.000 0.498 52 S N 0.181 115.914 115.700 0.055 0.000 2.400 52 S HA -0.161 4.309 4.470 0.000 0.000 0.232 52 S C 2.065 176.595 174.600 -0.117 0.000 1.025 52 S CA 1.895 60.035 58.200 -0.099 0.000 0.993 52 S CB -0.638 62.522 63.200 -0.068 0.000 0.808 52 S HN 0.247 nan 8.310 nan 0.000 0.478 53 A N 1.076 123.791 122.820 -0.175 0.000 1.898 53 A HA -0.006 4.314 4.320 0.000 0.000 0.216 53 A C 2.436 179.692 177.584 -0.547 0.000 1.181 53 A CA 1.784 53.571 52.037 -0.416 0.000 0.620 53 A CB -1.125 17.449 19.000 -0.710 0.000 0.819 53 A HN 0.911 nan 8.150 nan 0.000 0.442 54 V N -1.757 117.895 119.914 -0.436 0.000 2.358 54 V HA -0.152 3.968 4.120 0.000 0.000 0.246 54 V C 2.219 178.244 176.094 -0.114 0.000 1.047 54 V CA 1.844 63.981 62.300 -0.272 0.000 1.035 54 V CB -1.022 30.798 31.823 -0.004 0.000 0.658 54 V HN 0.433 nan 8.190 nan 0.000 0.452 55 L N -0.111 121.080 121.223 -0.053 0.000 2.191 55 L HA -0.167 4.173 4.340 0.000 0.000 0.212 55 L C 2.905 179.731 176.870 -0.074 0.000 1.103 55 L CA 2.187 56.997 54.840 -0.050 0.000 0.769 55 L CB -0.558 41.438 42.059 -0.104 0.000 0.908 55 L HN 0.479 nan 8.230 nan 0.000 0.438 56 Q N -0.093 119.644 119.800 -0.106 0.000 2.302 56 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 56 Q C 1.211 177.159 176.000 -0.087 0.000 0.936 56 Q CA 0.758 56.512 55.803 -0.081 0.000 0.886 56 Q CB 0.489 29.185 28.738 -0.071 0.000 0.986 56 Q HN 0.494 nan 8.270 nan 0.000 0.487 57 G N 0.761 109.477 108.800 -0.141 0.000 2.140 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.211 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.211 57 G C -0.093 174.730 174.900 -0.129 0.000 1.013 57 G CA 0.466 45.496 45.100 -0.117 0.000 0.705 57 G HN 0.394 nan 8.290 nan 0.000 0.508 58 T N -1.991 112.424 114.554 -0.230 0.000 2.982 58 T HA 0.518 4.868 4.350 0.000 0.000 0.321 58 T C -0.533 174.010 174.700 -0.262 0.000 1.229 58 T CA -0.300 61.711 62.100 -0.149 0.000 1.044 58 T CB 0.942 69.790 68.868 -0.033 0.000 1.184 58 T HN 0.363 nan 8.240 nan 0.000 0.477 59 W N 2.833 124.165 121.300 0.054 0.000 2.991 59 W HA 0.400 5.060 4.660 0.000 0.000 0.391 59 W C 0.981 177.532 176.519 0.054 0.000 1.054 59 W CA -0.698 56.678 57.345 0.051 0.000 1.856 59 W CB 0.636 30.121 29.460 0.042 0.000 1.132 59 W HN 0.479 nan 8.180 nan 0.000 0.601 60 N N 1.806 120.641 118.700 0.225 0.000 2.411 60 N HA 0.067 4.807 4.740 0.000 0.000 0.259 60 N C -1.751 173.860 175.510 0.169 0.000 1.103 60 N CA -1.220 51.938 53.050 0.180 0.000 0.954 60 N CB 1.674 40.243 38.487 0.137 0.000 1.085 60 N HN -0.127 nan 8.380 nan 0.000 0.485 61 P HA -0.136 nan 4.420 nan 0.000 0.216 61 P C 0.642 178.045 177.300 0.171 0.000 1.150 61 P CA 1.440 64.631 63.100 0.152 0.000 0.843 61 P CB 0.295 32.073 31.700 0.129 0.000 0.787 62 Q N -1.524 118.404 119.800 0.213 0.000 2.482 62 Q HA 0.058 4.398 4.340 0.000 0.000 0.209 62 Q C 1.594 177.776 176.000 0.302 0.000 0.961 62 Q CA 0.625 56.626 55.803 0.331 0.000 0.945 62 Q CB -0.124 28.827 28.738 0.356 0.000 1.012 62 Q HN 0.364 nan 8.270 nan 0.000 0.515 63 L N -0.500 120.842 121.223 0.198 0.000 2.653 63 L HA 0.165 4.505 4.340 0.000 0.000 0.230 63 L C 0.622 177.573 176.870 0.135 0.000 1.055 63 L CA -0.267 54.669 54.840 0.160 0.000 0.880 63 L CB 0.450 42.576 42.059 0.111 0.000 1.195 63 L HN 0.127 nan 8.230 nan 0.000 0.492 64 I N 1.090 121.727 120.570 0.111 0.000 2.948 64 I HA -0.103 4.067 4.170 0.000 0.000 0.303 64 I C 0.509 176.677 176.117 0.085 0.000 1.224 64 I CA 1.185 62.529 61.300 0.074 0.000 1.442 64 I CB 0.331 38.373 38.000 0.071 0.000 1.328 64 I HN 0.095 nan 8.210 nan 0.000 0.578 65 S N 5.503 121.244 115.700 0.067 0.000 2.584 65 S HA 0.352 4.822 4.470 0.000 0.000 0.282 65 S C -1.046 173.550 174.600 -0.008 0.000 1.138 65 S CA -0.661 57.549 58.200 0.016 0.000 0.987 65 S CB 0.874 64.093 63.200 0.032 0.000 1.137 65 S HN 0.266 nan 8.310 nan 0.000 0.457 66 V N 6.504 126.400 119.914 -0.031 0.000 2.348 66 V HA 0.414 4.534 4.120 0.000 0.000 0.270 66 V C -0.633 175.397 176.094 -0.105 0.000 1.037 66 V CA -0.300 62.013 62.300 0.022 0.000 0.872 66 V CB -0.203 31.694 31.823 0.123 0.000 1.002 66 V HN 0.827 nan 8.190 nan 0.000 0.464 67 Y N 7.188 127.441 120.300 -0.078 0.000 2.335 67 Y HA 0.434 4.984 4.550 0.000 0.000 0.323 67 Y C -1.595 174.003 175.900 -0.503 0.000 1.224 67 Y CA -2.038 55.906 58.100 -0.261 0.000 1.241 67 Y CB 1.263 39.616 38.460 -0.178 0.000 1.235 67 Y HN 0.423 nan 8.280 nan 0.000 0.492 68 P HA 0.208 nan 4.420 nan 0.000 0.279 68 P C -2.726 174.293 177.300 -0.468 0.000 1.276 68 P CA -1.916 60.471 63.100 -1.188 0.000 0.801 68 P CB 0.401 30.952 31.700 -1.916 0.000 1.127 69 P HA 0.071 nan 4.420 nan 0.000 0.267 69 P C -0.200 177.084 177.300 -0.027 0.000 1.200 69 P CA 0.369 63.375 63.100 -0.156 0.000 0.772 69 P CB 0.013 31.657 31.700 -0.092 0.000 0.855 70 A N 2.774 125.679 122.820 0.141 0.000 2.406 70 A HA 0.092 4.412 4.320 0.000 0.000 0.243 70 A C 1.582 179.187 177.584 0.034 0.000 1.082 70 A CA -0.207 51.867 52.037 0.061 0.000 0.786 70 A CB -0.559 18.482 19.000 0.068 0.000 1.029 70 A HN 0.653 nan 8.150 nan 0.000 0.495 71 L N 0.392 121.549 121.223 -0.109 0.000 2.089 71 L HA -0.293 4.047 4.340 0.000 0.000 0.213 71 L C 2.643 179.450 176.870 -0.106 0.000 1.079 71 L CA 2.257 56.995 54.840 -0.171 0.000 0.758 71 L CB -0.757 41.163 42.059 -0.231 0.000 0.891 71 L HN 1.009 nan 8.230 nan 0.000 0.433 72 E N -0.405 119.714 120.200 -0.134 0.000 2.171 72 E HA -0.283 4.067 4.350 0.000 0.000 0.197 72 E C 1.802 178.271 176.600 -0.219 0.000 0.997 72 E CA 1.728 58.004 56.400 -0.208 0.000 0.810 72 E CB -0.594 28.916 29.700 -0.316 0.000 0.738 72 E HN 0.522 nan 8.360 nan 0.000 0.467 73 Y N 1.565 121.842 120.300 -0.039 0.000 2.616 73 Y HA 0.086 4.636 4.550 0.000 0.000 0.296 73 Y C 1.902 177.810 175.900 0.013 0.000 1.154 73 Y CA 0.673 58.773 58.100 0.001 0.000 1.325 73 Y CB -0.273 38.204 38.460 0.028 0.000 1.007 73 Y HN 0.303 nan 8.280 nan 0.000 0.542 74 G N 0.729 109.576 108.800 0.079 0.000 2.611 74 G HA2 -0.348 3.612 3.960 0.000 0.000 0.301 74 G HA3 -0.348 3.612 3.960 0.000 0.000 0.301 74 G C 0.397 175.263 174.900 -0.057 0.000 1.233 74 G CA 0.466 45.564 45.100 -0.003 0.000 0.993 74 G HN 0.262 nan 8.290 nan 0.000 0.553 75 L N 2.446 123.598 121.223 -0.118 0.000 2.848 75 L HA 0.510 4.850 4.340 0.000 0.000 0.240 75 L C 1.471 178.482 176.870 0.235 0.000 1.232 75 L CA 0.219 54.877 54.840 -0.304 0.000 1.031 75 L CB -0.364 41.463 42.059 -0.388 0.000 1.338 75 L HN 0.726 nan 8.230 nan 0.000 0.509 76 G N -0.967 108.021 108.800 0.313 0.000 2.601 76 G HA2 0.555 4.515 3.960 0.000 0.000 0.317 76 G HA3 0.555 4.515 3.960 0.000 0.000 0.317 76 G C -0.025 175.058 174.900 0.306 0.000 1.246 76 G CA -0.335 44.947 45.100 0.303 0.000 1.012 76 G HN 0.126 nan 8.290 nan 0.000 0.494 77 G N -1.555 107.341 108.800 0.160 0.000 2.667 77 G HA2 0.636 4.596 3.960 0.000 0.000 0.250 77 G HA3 0.636 4.596 3.960 0.000 0.000 0.250 77 G C -0.147 174.716 174.900 -0.062 0.000 1.212 77 G CA 0.678 45.796 45.100 0.031 0.000 0.874 77 G HN 1.425 nan 8.290 nan 0.000 0.561 78 A N 0.434 123.128 122.820 -0.209 0.000 2.606 78 A HA 0.810 5.130 4.320 0.000 0.000 0.293 78 A C -2.909 174.490 177.584 -0.309 0.000 1.082 78 A CA -1.232 50.530 52.037 -0.458 0.000 0.685 78 A CB 1.241 19.703 19.000 -0.895 0.000 1.284 78 A HN 0.524 nan 8.150 nan 0.000 0.408 79 P HA 0.183 nan 4.420 nan 0.000 0.266 79 P C 1.065 178.239 177.300 -0.210 0.000 1.195 79 P CA -0.176 62.820 63.100 -0.173 0.000 0.768 79 P CB 0.397 32.033 31.700 -0.107 0.000 0.838 80 L N 2.413 123.512 121.223 -0.206 0.000 2.010 80 L HA -0.327 4.013 4.340 0.000 0.000 0.219 80 L C 2.249 178.951 176.870 -0.280 0.000 1.077 80 L CA 2.354 57.024 54.840 -0.284 0.000 0.773 80 L CB -1.248 40.560 42.059 -0.418 0.000 0.892 80 L HN 0.455 nan 8.230 nan 0.000 0.436 81 A N -0.575 122.100 122.820 -0.243 0.000 2.125 81 A HA -0.144 4.176 4.320 0.000 0.000 0.219 81 A C 1.467 178.965 177.584 -0.144 0.000 1.156 81 A CA 1.312 53.234 52.037 -0.192 0.000 0.671 81 A CB -0.241 18.677 19.000 -0.137 0.000 0.794 81 A HN 0.410 nan 8.150 nan 0.000 0.459 82 K N -1.402 118.901 120.400 -0.161 0.000 3.237 82 K HA 0.405 4.726 4.320 0.000 0.000 0.197 82 K C 0.554 177.010 176.600 -0.241 0.000 1.133 82 K CA 0.259 56.454 56.287 -0.154 0.000 0.944 82 K CB 0.317 32.761 32.500 -0.093 0.000 0.952 82 K HN 0.458 nan 8.250 nan 0.000 0.515 83 G N -0.040 108.648 108.800 -0.187 0.000 2.238 83 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 83 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 83 G C 0.939 175.754 174.900 -0.142 0.000 0.996 83 G CA -0.057 44.933 45.100 -0.183 0.000 0.632 83 G HN 0.501 nan 8.290 nan 0.000 0.503 84 G N 0.763 109.445 108.800 -0.197 0.000 2.402 84 G HA2 0.093 4.053 3.960 0.000 0.000 0.216 84 G HA3 0.093 4.053 3.960 0.000 0.000 0.216 84 G C 1.828 176.635 174.900 -0.154 0.000 1.162 84 G CA 1.232 46.222 45.100 -0.183 0.000 0.777 84 G HN 0.576 nan 8.290 nan 0.000 0.539 85 L N -1.212 119.909 121.223 -0.170 0.000 2.083 85 L HA -0.047 4.294 4.340 0.000 0.000 0.209 85 L C 2.597 179.414 176.870 -0.088 0.000 1.083 85 L CA 1.224 55.963 54.840 -0.167 0.000 0.752 85 L CB -0.351 41.577 42.059 -0.219 0.000 0.899 85 L HN 0.475 nan 8.230 nan 0.000 0.433 86 W N 0.985 122.147 121.300 -0.230 0.000 2.363 86 W HA -0.224 4.436 4.660 0.000 0.000 0.296 86 W C 2.568 178.927 176.519 -0.266 0.000 1.212 86 W CA 1.447 58.644 57.345 -0.247 0.000 1.260 86 W CB -0.017 29.238 29.460 -0.342 0.000 1.131 86 W HN 0.127 nan 8.180 nan 0.000 0.530 87 Q N -0.084 119.695 119.800 -0.035 0.000 2.079 87 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 87 Q C 2.181 177.955 176.000 -0.376 0.000 0.974 87 Q CA 1.990 57.621 55.803 -0.286 0.000 0.840 87 Q CB -0.377 28.197 28.738 -0.274 0.000 0.898 87 Q HN 0.420 nan 8.270 nan 0.000 0.430 88 I N 0.358 120.772 120.570 -0.261 0.000 2.233 88 I HA -0.245 3.925 4.170 0.000 0.000 0.243 88 I C 2.169 178.132 176.117 -0.257 0.000 1.093 88 I CA 0.949 62.119 61.300 -0.217 0.000 1.380 88 I CB -0.222 37.693 38.000 -0.141 0.000 1.067 88 I HN 0.176 nan 8.210 nan 0.000 0.413 89 I N 0.561 120.967 120.570 -0.273 0.000 2.208 89 I HA -0.293 3.877 4.170 0.000 0.000 0.245 89 I C 2.520 178.395 176.117 -0.404 0.000 1.097 89 I CA 1.576 62.701 61.300 -0.291 0.000 1.363 89 I CB -0.598 37.272 38.000 -0.216 0.000 1.051 89 I HN 0.246 nan 8.210 nan 0.000 0.413 90 T N 1.187 115.418 114.554 -0.538 0.000 2.788 90 T HA -0.098 4.252 4.350 0.000 0.000 0.268 90 T C 1.950 176.385 174.700 -0.442 0.000 1.044 90 T CA 1.033 62.788 62.100 -0.575 0.000 1.139 90 T CB -0.059 68.228 68.868 -0.969 0.000 0.867 90 T HN 0.153 nan 8.240 nan 0.000 0.454 91 I N 1.005 121.338 120.570 -0.394 0.000 2.226 91 I HA -0.142 4.029 4.170 0.000 0.000 0.245 91 I C 2.689 178.579 176.117 -0.378 0.000 1.100 91 I CA 0.963 62.074 61.300 -0.314 0.000 1.374 91 I CB -1.392 36.483 38.000 -0.209 0.000 1.057 91 I HN 0.343 nan 8.210 nan 0.000 0.413 92 C N 0.920 120.015 119.300 -0.342 0.000 2.429 92 C HA -0.087 4.373 4.460 0.000 0.000 0.277 92 C C 3.188 177.834 174.990 -0.573 0.000 1.262 92 C CA 0.838 59.649 59.018 -0.346 0.000 1.733 92 C CB -1.212 26.394 27.740 -0.224 0.000 2.010 92 C HN 0.597 nan 8.230 nan 0.000 0.483 93 A N 0.487 122.915 122.820 -0.654 0.000 1.858 93 A HA -0.199 4.121 4.320 0.000 0.000 0.216 93 A C 2.203 178.971 177.584 -1.361 0.000 1.190 93 A CA 2.624 54.019 52.037 -1.071 0.000 0.617 93 A CB -1.283 17.130 19.000 -0.978 0.000 0.827 93 A HN 0.550 nan 8.150 nan 0.000 0.443 94 T N -0.190 113.893 114.554 -0.784 0.000 2.759 94 T HA -0.075 4.275 4.350 0.000 0.000 0.269 94 T C 1.899 176.283 174.700 -0.527 0.000 1.042 94 T CA 1.518 63.325 62.100 -0.488 0.000 1.140 94 T CB -0.611 68.111 68.868 -0.243 0.000 0.864 94 T HN 0.608 nan 8.240 nan 0.000 0.455 95 G N 0.843 109.164 108.800 -0.797 0.000 2.408 95 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 95 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 95 G C 1.790 176.226 174.900 -0.774 0.000 1.150 95 G CA 0.790 45.164 45.100 -1.209 0.000 0.776 95 G HN 0.581 nan 8.290 nan 0.000 0.542 96 A N 0.478 122.941 122.820 -0.595 0.000 1.929 96 A HA 0.208 4.528 4.320 0.000 0.000 0.216 96 A C 2.117 179.775 177.584 0.123 0.000 1.176 96 A CA 1.178 53.134 52.037 -0.134 0.000 0.628 96 A CB -0.415 18.456 19.000 -0.216 0.000 0.816 96 A HN 0.227 nan 8.150 nan 0.000 0.444 97 F N 0.079 119.988 119.950 -0.068 0.000 2.113 97 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 97 F C 2.537 178.432 175.800 0.157 0.000 1.103 97 F CA 0.770 58.801 58.000 0.051 0.000 1.248 97 F CB -1.331 37.577 39.000 -0.154 0.000 0.999 97 F HN 0.019 nan 8.300 nan 0.000 0.475 98 V N -0.640 119.393 119.914 0.200 0.000 2.343 98 V HA -0.255 3.865 4.120 0.000 0.000 0.247 98 V C 2.380 178.569 176.094 0.157 0.000 1.051 98 V CA 2.014 64.387 62.300 0.121 0.000 1.036 98 V CB -1.018 30.821 31.823 0.028 0.000 0.654 98 V HN 0.291 nan 8.190 nan 0.000 0.451 99 S N -1.385 114.446 115.700 0.219 0.000 2.382 99 S HA -0.213 4.257 4.470 0.000 0.000 0.228 99 S C 1.614 176.390 174.600 0.293 0.000 1.027 99 S CA 1.406 59.784 58.200 0.296 0.000 0.991 99 S CB -0.392 63.059 63.200 0.418 0.000 0.823 99 S HN 0.782 nan 8.310 nan 0.000 0.469 100 W N 2.312 123.727 121.300 0.191 0.000 2.358 100 W HA -0.154 4.506 4.660 0.000 0.000 0.303 100 W C 2.392 179.016 176.519 0.175 0.000 1.208 100 W CA 1.334 58.788 57.345 0.182 0.000 1.274 100 W CB -0.445 29.146 29.460 0.219 0.000 1.138 100 W HN 0.349 nan 8.180 nan 0.000 0.515 101 A N 0.689 123.794 122.820 0.475 0.000 1.898 101 A HA -0.171 4.149 4.320 0.000 0.000 0.216 101 A C 2.132 179.748 177.584 0.054 0.000 1.181 101 A CA 1.576 53.828 52.037 0.358 0.000 0.620 101 A CB -1.155 18.068 19.000 0.372 0.000 0.819 101 A HN 0.318 nan 8.150 nan 0.000 0.442 102 L N -1.041 120.103 121.223 -0.131 0.000 2.201 102 L HA -0.119 4.221 4.340 0.000 0.000 0.212 102 L C 2.709 179.398 176.870 -0.302 0.000 1.105 102 L CA 1.413 55.998 54.840 -0.425 0.000 0.775 102 L CB -0.389 40.974 42.059 -1.159 0.000 0.913 102 L HN 0.485 nan 8.230 nan 0.000 0.440 103 R N 0.605 121.016 120.500 -0.148 0.000 2.092 103 R HA -0.156 4.185 4.340 0.000 0.000 0.231 103 R C 2.011 178.278 176.300 -0.054 0.000 1.119 103 R CA 1.312 57.403 56.100 -0.015 0.000 0.970 103 R CB -0.017 30.225 30.300 -0.098 0.000 0.864 103 R HN 0.387 nan 8.270 nan 0.000 0.440 104 E N -0.114 120.013 120.200 -0.122 0.000 2.110 104 E HA -0.144 4.206 4.350 0.000 0.000 0.193 104 E C 1.957 178.580 176.600 0.040 0.000 0.988 104 E CA 1.354 57.712 56.400 -0.070 0.000 0.804 104 E CB 0.101 29.775 29.700 -0.043 0.000 0.745 104 E HN 0.175 nan 8.360 nan 0.000 0.458 105 V N 1.670 121.620 119.914 0.059 0.000 2.407 105 V HA -0.247 3.873 4.120 0.000 0.000 0.248 105 V C 2.037 178.224 176.094 0.154 0.000 1.055 105 V CA 1.779 64.163 62.300 0.139 0.000 1.049 105 V CB -0.407 31.420 31.823 0.006 0.000 0.662 105 V HN 0.240 nan 8.190 nan 0.000 0.455 106 E N -0.188 120.071 120.200 0.098 0.000 2.106 106 E HA -0.140 4.210 4.350 0.000 0.000 0.192 106 E C 2.189 178.781 176.600 -0.014 0.000 0.984 106 E CA 1.231 57.694 56.400 0.106 0.000 0.806 106 E CB -0.139 29.689 29.700 0.213 0.000 0.750 106 E HN 0.560 nan 8.360 nan 0.000 0.458 107 I N 0.665 121.200 120.570 -0.059 0.000 2.394 107 I HA -0.287 3.883 4.170 0.000 0.000 0.251 107 I C 2.341 178.417 176.117 -0.068 0.000 1.136 107 I CA 0.507 61.714 61.300 -0.155 0.000 1.425 107 I CB -0.222 37.713 38.000 -0.109 0.000 1.079 107 I HN 0.238 nan 8.210 nan 0.000 0.425 108 C N 0.538 119.843 119.300 0.009 0.000 2.446 108 C HA -0.112 4.348 4.460 0.000 0.000 0.277 108 C C 2.909 177.882 174.990 -0.029 0.000 1.275 108 C CA 0.728 59.734 59.018 -0.019 0.000 1.727 108 C CB -1.115 26.635 27.740 0.017 0.000 2.010 108 C HN 0.429 nan 8.230 nan 0.000 0.486 109 R N 0.900 121.449 120.500 0.083 0.000 2.096 109 R HA -0.133 4.207 4.340 0.000 0.000 0.235 109 R C 2.285 178.607 176.300 0.037 0.000 1.127 109 R CA 1.304 57.459 56.100 0.092 0.000 0.968 109 R CB -0.270 30.124 30.300 0.157 0.000 0.861 109 R HN 0.534 nan 8.270 nan 0.000 0.440 110 K N 0.770 121.171 120.400 0.001 0.000 2.097 110 K HA -0.070 4.250 4.320 0.000 0.000 0.205 110 K C 1.610 178.234 176.600 0.040 0.000 1.050 110 K CA 1.051 57.343 56.287 0.009 0.000 0.938 110 K CB 0.107 32.568 32.500 -0.066 0.000 0.718 110 K HN 0.154 nan 8.250 nan 0.000 0.442 111 L N -0.083 121.143 121.223 0.006 0.000 2.558 111 L HA 0.118 4.458 4.340 0.000 0.000 0.225 111 L C 0.931 177.803 176.870 0.004 0.000 1.128 111 L CA 0.460 55.307 54.840 0.012 0.000 0.868 111 L CB 0.109 42.137 42.059 -0.052 0.000 1.006 111 L HN 0.526 nan 8.230 nan 0.000 0.454 112 G N 1.668 110.459 108.800 -0.015 0.000 2.198 112 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 112 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 112 G C 0.275 175.125 174.900 -0.083 0.000 1.025 112 G CA 0.776 45.857 45.100 -0.032 0.000 0.769 112 G HN 0.508 nan 8.290 nan 0.000 0.507 113 I N -2.517 117.971 120.570 -0.136 0.000 3.076 113 I HA 0.915 5.085 4.170 0.000 0.000 0.313 113 I C 0.979 176.920 176.117 -0.293 0.000 1.053 113 I CA -0.944 60.261 61.300 -0.158 0.000 1.048 113 I CB 1.273 39.202 38.000 -0.119 0.000 1.264 113 I HN 0.154 nan 8.210 nan 0.000 0.498 114 G N 0.614 109.306 108.800 -0.181 0.000 2.634 114 G HA2 0.206 4.166 3.960 0.000 0.000 0.255 114 G HA3 0.206 4.166 3.960 0.000 0.000 0.255 114 G C -0.688 174.078 174.900 -0.223 0.000 1.205 114 G CA -0.336 44.664 45.100 -0.166 0.000 0.884 114 G HN 0.692 nan 8.290 nan 0.000 0.549 115 Y N -0.462 119.866 120.300 0.047 0.000 2.583 115 Y HA 0.171 4.721 4.550 -0.000 0.000 0.294 115 Y C 2.022 177.955 175.900 0.054 0.000 1.170 115 Y CA -0.203 57.916 58.100 0.031 0.000 1.265 115 Y CB -0.229 38.223 38.460 -0.013 0.000 1.119 115 Y HN 0.622 nan 8.280 nan 0.000 0.522 116 H N -0.611 118.540 119.070 0.135 0.000 2.387 116 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 116 H C 2.006 177.478 175.328 0.241 0.000 1.099 116 H CA 2.044 58.188 56.048 0.160 0.000 1.315 116 H CB -0.226 29.572 29.762 0.060 0.000 1.380 116 H HN 0.353 nan 8.280 nan 0.000 0.513 117 I N 0.787 121.539 120.570 0.304 0.000 2.090 117 I HA -0.166 4.004 4.170 0.000 0.000 0.236 117 I C -0.383 175.906 176.117 0.287 0.000 1.064 117 I CA 0.994 62.437 61.300 0.239 0.000 1.324 117 I CB -1.292 36.799 38.000 0.153 0.000 1.044 117 I HN 0.257 nan 8.210 nan 0.000 0.399 118 P HA -0.234 nan 4.420 nan 0.000 0.218 118 P C 1.803 179.311 177.300 0.347 0.000 1.148 118 P CA 1.649 64.945 63.100 0.327 0.000 0.822 118 P CB -0.266 31.589 31.700 0.257 0.000 0.784 119 F N 1.694 121.765 119.950 0.202 0.000 2.134 119 F HA -0.112 4.415 4.527 0.000 0.000 0.299 119 F C 2.333 178.292 175.800 0.264 0.000 1.097 119 F CA 1.766 59.879 58.000 0.189 0.000 1.264 119 F CB -0.848 38.223 39.000 0.118 0.000 1.001 119 F HN -0.079 nan 8.300 nan 0.000 0.479 120 A N -0.296 122.666 122.820 0.237 0.000 1.930 120 A HA -0.165 4.156 4.320 0.000 0.000 0.217 120 A C 2.079 179.785 177.584 0.203 0.000 1.175 120 A CA 1.283 53.379 52.037 0.098 0.000 0.627 120 A CB -1.504 17.579 19.000 0.139 0.000 0.815 120 A HN 0.518 nan 8.150 nan 0.000 0.443 121 F N 1.365 121.371 119.950 0.094 0.000 2.216 121 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 121 F C 2.366 178.210 175.800 0.073 0.000 1.085 121 F CA 0.624 58.676 58.000 0.087 0.000 1.326 121 F CB -0.638 38.435 39.000 0.122 0.000 1.027 121 F HN 0.238 nan 8.300 nan 0.000 0.497 122 A N -0.369 122.420 122.820 -0.053 0.000 2.024 122 A HA -0.194 4.126 4.320 0.000 0.000 0.220 122 A C 2.028 179.491 177.584 -0.202 0.000 1.164 122 A CA 1.529 53.433 52.037 -0.222 0.000 0.643 122 A CB -1.508 17.388 19.000 -0.174 0.000 0.806 122 A HN 0.392 nan 8.150 nan 0.000 0.451 123 F N -0.143 119.664 119.950 -0.239 0.000 2.293 123 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 123 F C 2.629 178.369 175.800 -0.099 0.000 1.086 123 F CA 0.689 58.600 58.000 -0.150 0.000 1.375 123 F CB -0.361 38.562 39.000 -0.128 0.000 1.045 123 F HN 0.271 nan 8.300 nan 0.000 0.516 124 A N 0.235 123.072 122.820 0.029 0.000 1.897 124 A HA -0.079 4.241 4.320 0.000 0.000 0.215 124 A C 2.209 179.711 177.584 -0.136 0.000 1.181 124 A CA 1.129 53.154 52.037 -0.021 0.000 0.620 124 A CB -0.720 18.290 19.000 0.015 0.000 0.821 124 A HN 0.185 nan 8.150 nan 0.000 0.443 125 I N -0.204 120.159 120.570 -0.346 0.000 2.151 125 I HA -0.246 3.924 4.170 0.000 0.000 0.243 125 I C 2.477 178.585 176.117 -0.016 0.000 1.080 125 I CA 1.485 62.639 61.300 -0.243 0.000 1.339 125 I CB -1.463 36.347 38.000 -0.316 0.000 1.039 125 I HN 0.383 nan 8.210 nan 0.000 0.409 126 L N 1.396 122.581 121.223 -0.063 0.000 2.042 126 L HA -0.149 4.191 4.340 0.000 0.000 0.210 126 L C 2.583 179.499 176.870 0.076 0.000 1.076 126 L CA 2.160 57.004 54.840 0.007 0.000 0.749 126 L CB -0.675 41.315 42.059 -0.115 0.000 0.893 126 L HN 0.194 nan 8.230 nan 0.000 0.432 127 A N -1.422 121.445 122.820 0.079 0.000 1.898 127 A HA -0.265 4.055 4.320 0.000 0.000 0.216 127 A C 2.268 179.952 177.584 0.167 0.000 1.181 127 A CA 1.689 53.799 52.037 0.123 0.000 0.620 127 A CB -1.153 17.929 19.000 0.137 0.000 0.819 127 A HN 0.650 nan 8.150 nan 0.000 0.442 128 Y N 0.582 120.914 120.300 0.054 0.000 2.145 128 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 128 Y C 1.892 177.838 175.900 0.076 0.000 1.145 128 Y CA 1.860 60.029 58.100 0.114 0.000 1.148 128 Y CB -0.376 38.140 38.460 0.092 0.000 0.981 128 Y HN 0.190 nan 8.280 nan 0.000 0.507 129 L N -0.629 120.529 121.223 -0.109 0.000 2.191 129 L HA -0.216 4.124 4.340 0.000 0.000 0.212 129 L C 2.231 178.806 176.870 -0.492 0.000 1.103 129 L CA 1.627 56.207 54.840 -0.433 0.000 0.769 129 L CB -0.770 41.005 42.059 -0.473 0.000 0.908 129 L HN 0.271 nan 8.230 nan 0.000 0.438 130 T N 0.092 114.591 114.554 -0.091 0.000 2.777 130 T HA -0.106 4.244 4.350 0.000 0.000 0.266 130 T C 1.938 176.715 174.700 0.128 0.000 1.040 130 T CA 1.082 63.282 62.100 0.167 0.000 1.141 130 T CB -0.072 68.938 68.868 0.237 0.000 0.868 130 T HN 0.222 nan 8.240 nan 0.000 0.444 131 L N 1.132 122.419 121.223 0.107 0.000 2.131 131 L HA 0.042 4.382 4.340 0.000 0.000 0.206 131 L C 2.466 179.413 176.870 0.128 0.000 1.087 131 L CA 0.794 55.761 54.840 0.212 0.000 0.767 131 L CB -0.355 41.908 42.059 0.340 0.000 0.917 131 L HN 0.245 nan 8.230 nan 0.000 0.441 132 V N -4.398 115.457 119.914 -0.097 0.000 3.643 132 V HA 0.125 4.245 4.120 0.000 0.000 0.280 132 V C 1.283 177.429 176.094 0.087 0.000 1.351 132 V CA 0.274 62.534 62.300 -0.067 0.000 1.073 132 V CB 0.735 32.314 31.823 -0.406 0.000 0.863 132 V HN 0.294 nan 8.190 nan 0.000 0.436 133 L N -1.934 119.261 121.223 -0.048 0.000 2.769 133 L HA 0.532 4.872 4.340 0.000 0.000 0.175 133 L C 1.906 178.808 176.870 0.054 0.000 1.099 133 L CA 1.094 55.944 54.840 0.016 0.000 0.876 133 L CB -0.315 41.568 42.059 -0.293 0.000 1.498 133 L HN 0.054 nan 8.230 nan 0.000 0.499 134 F N 1.080 121.083 119.950 0.088 0.000 2.075 134 F HA -0.018 4.509 4.527 0.000 0.000 0.297 134 F C 2.853 178.685 175.800 0.053 0.000 1.113 134 F CA 1.917 59.949 58.000 0.055 0.000 1.218 134 F CB -1.032 37.988 39.000 0.033 0.000 0.984 134 F HN 0.102 nan 8.300 nan 0.000 0.472 135 R N 0.280 120.944 120.500 0.273 0.000 2.073 135 R HA -0.123 4.217 4.340 0.000 0.000 0.234 135 R C -0.568 175.821 176.300 0.149 0.000 1.134 135 R CA 1.612 57.831 56.100 0.197 0.000 0.952 135 R CB -1.425 29.010 30.300 0.226 0.000 0.850 135 R HN 0.140 nan 8.270 nan 0.000 0.433 136 P HA -0.146 nan 4.420 nan 0.000 0.215 136 P C 1.340 178.610 177.300 -0.050 0.000 1.157 136 P CA 1.162 64.345 63.100 0.139 0.000 0.868 136 P CB 0.035 31.848 31.700 0.189 0.000 0.788 137 V N -1.149 118.698 119.914 -0.112 0.000 2.407 137 V HA -0.247 3.873 4.120 0.000 0.000 0.248 137 V C 2.316 178.371 176.094 -0.066 0.000 1.055 137 V CA 1.824 64.015 62.300 -0.182 0.000 1.049 137 V CB -1.038 30.741 31.823 -0.074 0.000 0.662 137 V HN 0.134 nan 8.190 nan 0.000 0.455 138 M N -1.605 118.000 119.600 0.008 0.000 2.319 138 M HA -0.072 4.408 4.480 0.000 0.000 0.265 138 M C 1.989 178.280 176.300 -0.015 0.000 1.068 138 M CA 1.614 56.920 55.300 0.009 0.000 1.118 138 M CB -0.156 32.467 32.600 0.038 0.000 1.395 138 M HN 0.282 nan 8.290 nan 0.000 0.435 139 M N -1.269 118.319 119.600 -0.020 0.000 2.509 139 M HA 0.144 4.624 4.480 0.000 0.000 0.250 139 M C 1.223 177.546 176.300 0.038 0.000 1.132 139 M CA 0.714 55.976 55.300 -0.063 0.000 1.080 139 M CB 0.485 32.927 32.600 -0.263 0.000 1.408 139 M HN 0.517 nan 8.290 nan 0.000 0.484 140 G N 0.801 109.607 108.800 0.009 0.000 2.176 140 G HA2 -0.111 3.849 3.960 0.000 0.000 0.232 140 G HA3 -0.111 3.849 3.960 0.000 0.000 0.232 140 G C 0.002 174.863 174.900 -0.065 0.000 0.986 140 G CA -0.063 45.022 45.100 -0.025 0.000 0.643 140 G HN 0.730 nan 8.290 nan 0.000 0.522 141 A N -1.475 121.325 122.820 -0.034 0.000 2.540 141 A HA 0.597 4.917 4.320 0.000 0.000 0.297 141 A C 0.206 177.687 177.584 -0.170 0.000 1.056 141 A CA 0.164 52.097 52.037 -0.174 0.000 0.700 141 A CB 0.091 18.992 19.000 -0.164 0.000 1.280 141 A HN 0.641 nan 8.150 nan 0.000 0.398 142 W N 1.799 123.077 121.300 -0.035 0.000 2.421 142 W HA 0.031 4.691 4.660 0.000 0.000 0.270 142 W C 2.057 178.398 176.519 -0.297 0.000 1.233 142 W CA 1.088 58.361 57.345 -0.119 0.000 1.226 142 W CB 0.205 29.581 29.460 -0.141 0.000 1.121 142 W HN 0.925 nan 8.180 nan 0.000 0.579 143 G N -0.285 108.437 108.800 -0.129 0.000 2.479 143 G HA2 -0.307 3.654 3.960 0.000 0.000 0.220 143 G HA3 -0.307 3.654 3.960 0.000 0.000 0.220 143 G C 0.903 175.668 174.900 -0.225 0.000 1.115 143 G CA 0.762 45.700 45.100 -0.270 0.000 0.757 143 G HN 0.306 nan 8.290 nan 0.000 0.560 144 Y N 1.069 121.421 120.300 0.087 0.000 2.561 144 Y HA 0.438 4.988 4.550 0.000 0.000 0.291 144 Y C 2.176 178.294 175.900 0.363 0.000 1.141 144 Y CA -0.662 57.576 58.100 0.230 0.000 1.303 144 Y CB -0.417 38.158 38.460 0.191 0.000 1.015 144 Y HN 0.263 nan 8.280 nan 0.000 0.547 145 A N 0.837 123.782 122.820 0.208 0.000 2.346 145 A HA 0.351 4.671 4.320 0.000 0.000 0.255 145 A C -0.119 177.282 177.584 -0.305 0.000 1.113 145 A CA -0.423 51.618 52.037 0.007 0.000 0.798 145 A CB -0.421 18.513 19.000 -0.110 0.000 1.073 145 A HN 0.299 nan 8.150 nan 0.000 0.502 146 F N -0.667 118.836 119.950 -0.746 0.000 2.399 146 F HA 0.728 5.255 4.527 0.000 0.000 0.328 146 F C -2.463 173.017 175.800 -0.533 0.000 1.084 146 F CA -3.267 54.014 58.000 -1.198 0.000 1.053 146 F CB 0.640 38.661 39.000 -1.632 0.000 1.209 146 F HN 0.292 nan 8.300 nan 0.000 0.502 147 P HA 0.102 nan 4.420 nan 0.000 0.282 147 P C -1.573 175.703 177.300 -0.040 0.000 1.249 147 P CA -0.169 62.696 63.100 -0.391 0.000 0.806 147 P CB 0.739 32.030 31.700 -0.682 0.000 0.984 148 Y N 1.315 121.615 120.300 0.000 0.000 2.627 148 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 148 Y C 1.325 177.191 175.900 -0.056 0.000 1.099 148 Y CA -0.405 57.695 58.100 -0.001 0.000 1.408 148 Y CB -0.010 38.426 38.460 -0.039 0.000 1.247 148 Y HN 0.493 nan 8.280 nan 0.000 0.506 149 G N 1.590 110.454 108.800 0.107 0.000 2.755 149 G HA2 0.364 4.324 3.960 0.000 0.000 0.297 149 G HA3 0.364 4.324 3.960 0.000 0.000 0.297 149 G C 0.236 175.184 174.900 0.081 0.000 1.441 149 G CA -0.770 44.374 45.100 0.074 0.000 0.964 149 G HN 0.484 nan 8.290 nan 0.000 0.540 150 I N -0.280 120.305 120.570 0.026 0.000 2.118 150 I HA -0.202 3.968 4.170 0.000 0.000 0.241 150 I C 1.996 178.076 176.117 -0.061 0.000 1.070 150 I CA 1.868 63.108 61.300 -0.099 0.000 1.327 150 I CB 0.028 37.894 38.000 -0.224 0.000 1.034 150 I HN 0.655 nan 8.210 nan 0.000 0.405 151 W N -0.077 121.356 121.300 0.220 0.000 2.683 151 W HA -0.031 4.629 4.660 0.000 0.000 0.267 151 W C 2.856 179.491 176.519 0.192 0.000 1.243 151 W CA 0.952 58.407 57.345 0.184 0.000 1.380 151 W CB -0.739 28.797 29.460 0.126 0.000 1.063 151 W HN 0.103 nan 8.180 nan 0.000 0.599 152 T N -1.625 113.161 114.554 0.386 0.000 2.788 152 T HA -0.320 4.030 4.350 0.000 0.000 0.268 152 T C 1.705 176.595 174.700 0.316 0.000 1.044 152 T CA 1.777 64.059 62.100 0.303 0.000 1.139 152 T CB -0.872 68.093 68.868 0.162 0.000 0.867 152 T HN 0.366 nan 8.240 nan 0.000 0.454 153 H N 1.646 120.816 119.070 0.166 0.000 2.491 153 H HA 0.152 4.708 4.556 0.000 0.000 0.290 153 H C 1.993 177.452 175.328 0.219 0.000 1.050 153 H CA 0.711 56.872 56.048 0.189 0.000 1.309 153 H CB -0.644 29.200 29.762 0.138 0.000 1.392 153 H HN 0.376 nan 8.280 nan 0.000 0.554 154 L N 0.556 121.691 121.223 -0.147 0.000 2.179 154 L HA -0.083 4.257 4.340 0.000 0.000 0.208 154 L C 1.951 178.882 176.870 0.102 0.000 1.096 154 L CA 0.977 55.740 54.840 -0.129 0.000 0.779 154 L CB -0.233 41.800 42.059 -0.044 0.000 0.922 154 L HN 0.150 nan 8.230 nan 0.000 0.443 155 D N -0.438 120.084 120.400 0.205 0.000 2.144 155 D HA -0.231 4.409 4.640 0.000 0.000 0.199 155 D C 1.755 178.189 176.300 0.224 0.000 0.984 155 D CA 1.083 55.211 54.000 0.213 0.000 0.834 155 D CB -0.182 40.764 40.800 0.243 0.000 0.955 155 D HN 0.399 nan 8.370 nan 0.000 0.465 156 W N 1.755 123.115 121.300 0.101 0.000 2.355 156 W HA -0.224 4.436 4.660 0.000 0.000 0.309 156 W C 2.111 178.657 176.519 0.044 0.000 1.206 156 W CA 1.265 58.675 57.345 0.107 0.000 1.284 156 W CB -0.324 29.236 29.460 0.167 0.000 1.145 156 W HN -0.251 nan 8.180 nan 0.000 0.502 157 V N 0.040 120.097 119.914 0.238 0.000 2.287 157 V HA -0.349 3.771 4.120 0.000 0.000 0.248 157 V C 2.486 178.455 176.094 -0.207 0.000 1.053 157 V CA 2.241 64.519 62.300 -0.038 0.000 1.027 157 V CB -1.466 30.371 31.823 0.024 0.000 0.646 157 V HN 0.321 nan 8.190 nan 0.000 0.447 158 S N 0.104 115.767 115.700 -0.061 0.000 2.356 158 S HA -0.209 4.261 4.470 0.000 0.000 0.223 158 S C 1.931 176.544 174.600 0.023 0.000 1.032 158 S CA 1.870 60.067 58.200 -0.005 0.000 1.005 158 S CB -0.434 62.841 63.200 0.125 0.000 0.867 158 S HN 0.666 nan 8.310 nan 0.000 0.449 159 N N 0.738 119.432 118.700 -0.011 0.000 2.142 159 N HA -0.048 4.692 4.740 0.000 0.000 0.186 159 N C 1.806 177.233 175.510 -0.138 0.000 1.023 159 N CA 1.705 54.745 53.050 -0.018 0.000 0.852 159 N CB -1.172 37.304 38.487 -0.018 0.000 0.998 159 N HN 0.415 nan 8.380 nan 0.000 0.424 160 T N 0.234 114.560 114.554 -0.381 0.000 2.746 160 T HA -0.070 4.280 4.350 0.000 0.000 0.267 160 T C 1.930 176.475 174.700 -0.258 0.000 1.039 160 T CA 1.429 63.264 62.100 -0.441 0.000 1.142 160 T CB -0.672 67.602 68.868 -0.990 0.000 0.866 160 T HN 0.384 nan 8.240 nan 0.000 0.444 161 G N 0.250 108.794 108.800 -0.426 0.000 2.453 161 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 161 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 161 G C 1.172 176.032 174.900 -0.068 0.000 1.201 161 G CA 0.484 45.305 45.100 -0.465 0.000 0.784 161 G HN 0.467 nan 8.290 nan 0.000 0.545 162 Y N 1.537 121.841 120.300 0.007 0.000 2.483 162 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 162 Y C 3.147 179.050 175.900 0.006 0.000 1.143 162 Y CA 1.154 59.279 58.100 0.042 0.000 1.289 162 Y CB -0.692 37.767 38.460 -0.002 0.000 0.983 162 Y HN 0.112 nan 8.280 nan 0.000 0.556 163 T N -1.124 113.450 114.554 0.033 0.000 2.977 163 T HA -0.199 4.151 4.350 0.000 0.000 0.271 163 T C 0.298 174.714 174.700 -0.474 0.000 1.105 163 T CA 1.378 63.315 62.100 -0.272 0.000 1.116 163 T CB -0.400 68.172 68.868 -0.494 0.000 0.878 163 T HN 0.394 nan 8.240 nan 0.000 0.509 164 Y N 0.275 120.715 120.300 0.232 0.000 2.716 164 Y HA 0.482 5.032 4.550 0.000 0.000 0.260 164 Y C 1.439 177.538 175.900 0.332 0.000 1.141 164 Y CA -0.449 57.821 58.100 0.283 0.000 1.168 164 Y CB 0.114 38.834 38.460 0.432 0.000 1.189 164 Y HN 0.269 nan 8.280 nan 0.000 0.549 165 G N 1.293 110.305 108.800 0.353 0.000 2.512 165 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 165 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 165 G C -0.463 174.674 174.900 0.394 0.000 1.199 165 G CA -0.343 44.966 45.100 0.349 0.000 0.941 165 G HN 0.360 nan 8.290 nan 0.000 0.569 166 N N 0.977 119.902 118.700 0.374 0.000 2.405 166 N HA 0.352 5.092 4.740 0.000 0.000 0.260 166 N C 0.947 176.655 175.510 0.330 0.000 1.152 166 N CA -0.274 52.950 53.050 0.291 0.000 0.948 166 N CB 0.158 38.876 38.487 0.385 0.000 1.111 166 N HN 0.467 nan 8.380 nan 0.000 0.485 167 F N 3.416 123.326 119.950 -0.067 0.000 2.408 167 F HA -0.104 4.423 4.527 0.000 0.000 0.300 167 F C 1.692 177.348 175.800 -0.240 0.000 1.090 167 F CA 1.184 59.100 58.000 -0.139 0.000 1.427 167 F CB -0.176 38.610 39.000 -0.357 0.000 1.070 167 F HN 0.750 nan 8.300 nan 0.000 0.549 168 H N -2.598 116.428 119.070 -0.073 0.000 2.460 168 H HA -0.251 4.305 4.556 0.000 0.000 0.297 168 H C 1.336 176.464 175.328 -0.333 0.000 1.103 168 H CA 1.477 57.416 56.048 -0.182 0.000 1.292 168 H CB -0.185 29.442 29.762 -0.224 0.000 1.376 168 H HN 0.308 nan 8.280 nan 0.000 0.531 169 Y N 0.208 120.524 120.300 0.027 0.000 2.529 169 Y HA -0.045 4.505 4.550 0.000 0.000 0.290 169 Y C 1.121 176.953 175.900 -0.113 0.000 1.177 169 Y CA -0.232 57.944 58.100 0.126 0.000 1.305 169 Y CB 0.016 38.684 38.460 0.346 0.000 1.047 169 Y HN 0.148 nan 8.280 nan 0.000 0.522 170 N N 2.785 121.023 118.700 -0.770 0.000 2.438 170 N HA -0.027 4.713 4.740 0.000 0.000 0.267 170 N C -1.669 173.318 175.510 -0.871 0.000 1.222 170 N CA -1.461 50.546 53.050 -1.739 0.000 0.930 170 N CB 1.089 38.240 38.487 -2.228 0.000 1.083 170 N HN 0.065 nan 8.380 nan 0.000 0.476 171 P HA -0.134 nan 4.420 nan 0.000 0.217 171 P C 0.757 177.837 177.300 -0.366 0.000 1.150 171 P CA 1.157 63.987 63.100 -0.451 0.000 0.832 171 P CB 0.171 31.414 31.700 -0.763 0.000 0.787 172 A N -0.575 121.976 122.820 -0.448 0.000 2.014 172 A HA -0.188 4.132 4.320 0.000 0.000 0.218 172 A C 2.384 179.898 177.584 -0.117 0.000 1.163 172 A CA 1.069 52.989 52.037 -0.194 0.000 0.652 172 A CB -1.814 17.112 19.000 -0.123 0.000 0.808 172 A HN 0.242 nan 8.150 nan 0.000 0.449 173 H N -0.523 118.346 119.070 -0.335 0.000 2.428 173 H HA 0.012 4.568 4.556 0.000 0.000 0.296 173 H C 1.891 177.113 175.328 -0.177 0.000 1.062 173 H CA 1.696 57.614 56.048 -0.217 0.000 1.350 173 H CB -0.037 29.517 29.762 -0.347 0.000 1.403 173 H HN 0.481 nan 8.280 nan 0.000 0.533 174 M N -0.079 119.438 119.600 -0.139 0.000 2.099 174 M HA -0.159 4.321 4.480 0.000 0.000 0.262 174 M C 2.326 178.486 176.300 -0.234 0.000 1.067 174 M CA 0.959 56.151 55.300 -0.180 0.000 1.124 174 M CB -0.034 32.486 32.600 -0.134 0.000 1.353 174 M HN 0.174 nan 8.290 nan 0.000 0.410 175 I N 0.820 121.237 120.570 -0.255 0.000 2.163 175 I HA -0.240 3.930 4.170 0.000 0.000 0.243 175 I C 2.774 178.761 176.117 -0.217 0.000 1.085 175 I CA 1.759 62.836 61.300 -0.373 0.000 1.347 175 I CB -1.795 35.806 38.000 -0.664 0.000 1.044 175 I HN 0.233 nan 8.210 nan 0.000 0.408 176 A N 1.152 123.935 122.820 -0.062 0.000 1.883 176 A HA -0.200 4.120 4.320 0.000 0.000 0.217 176 A C 2.402 180.035 177.584 0.082 0.000 1.186 176 A CA 1.689 53.809 52.037 0.139 0.000 0.624 176 A CB -0.881 18.213 19.000 0.157 0.000 0.822 176 A HN 0.408 nan 8.150 nan 0.000 0.444 177 I N -0.239 120.223 120.570 -0.180 0.000 2.286 177 I HA -0.231 3.939 4.170 0.000 0.000 0.248 177 I C 2.654 178.509 176.117 -0.437 0.000 1.115 177 I CA 1.407 62.458 61.300 -0.415 0.000 1.392 177 I CB -0.337 37.288 38.000 -0.626 0.000 1.065 177 I HN 0.247 nan 8.210 nan 0.000 0.418 178 S N 0.693 116.216 115.700 -0.296 0.000 2.370 178 S HA -0.163 4.307 4.470 0.000 0.000 0.226 178 S C 1.830 176.326 174.600 -0.173 0.000 1.033 178 S CA 1.521 59.577 58.200 -0.240 0.000 1.011 178 S CB -0.373 62.598 63.200 -0.382 0.000 0.852 178 S HN 0.266 nan 8.310 nan 0.000 0.457 179 F N 0.540 120.434 119.950 -0.094 0.000 2.146 179 F HA 0.061 4.588 4.527 0.000 0.000 0.298 179 F C 1.897 177.647 175.800 -0.084 0.000 1.096 179 F CA 0.486 58.430 58.000 -0.094 0.000 1.275 179 F CB -0.741 38.178 39.000 -0.135 0.000 1.008 179 F HN 0.122 nan 8.300 nan 0.000 0.480 180 F N -0.852 119.163 119.950 0.109 0.000 2.102 180 F HA -0.226 4.301 4.527 0.000 0.000 0.298 180 F C 2.286 178.204 175.800 0.197 0.000 1.105 180 F CA 1.322 59.367 58.000 0.075 0.000 1.239 180 F CB -0.937 38.020 39.000 -0.072 0.000 0.991 180 F HN -0.128 nan 8.300 nan 0.000 0.474 181 F N 0.078 120.152 119.950 0.208 0.000 2.146 181 F HA -0.157 4.370 4.527 0.000 0.000 0.298 181 F C 2.628 178.470 175.800 0.071 0.000 1.096 181 F CA 1.516 59.578 58.000 0.104 0.000 1.275 181 F CB -1.821 37.201 39.000 0.036 0.000 1.008 181 F HN -0.125 nan 8.300 nan 0.000 0.480 182 T N -0.390 114.314 114.554 0.249 0.000 2.821 182 T HA -0.214 4.136 4.350 0.000 0.000 0.267 182 T C 1.784 176.565 174.700 0.135 0.000 1.046 182 T CA 1.559 63.743 62.100 0.139 0.000 1.139 182 T CB -0.519 68.390 68.868 0.069 0.000 0.871 182 T HN 0.218 nan 8.240 nan 0.000 0.454 183 N N 1.348 120.141 118.700 0.155 0.000 2.120 183 N HA -0.075 4.665 4.740 0.000 0.000 0.188 183 N C 1.917 177.501 175.510 0.123 0.000 1.024 183 N CA 1.438 54.558 53.050 0.116 0.000 0.852 183 N CB -0.358 38.180 38.487 0.086 0.000 1.003 183 N HN 0.336 nan 8.380 nan 0.000 0.424 184 A N 0.759 123.680 122.820 0.169 0.000 1.902 184 A HA -0.086 4.234 4.320 0.000 0.000 0.217 184 A C 2.296 179.944 177.584 0.108 0.000 1.181 184 A CA 1.095 53.219 52.037 0.146 0.000 0.623 184 A CB -0.936 18.168 19.000 0.172 0.000 0.818 184 A HN 0.475 nan 8.150 nan 0.000 0.443 185 L N -0.633 120.652 121.223 0.104 0.000 1.989 185 L HA -0.205 4.135 4.340 0.000 0.000 0.211 185 L C 2.869 179.792 176.870 0.089 0.000 1.071 185 L CA 1.671 56.561 54.840 0.084 0.000 0.749 185 L CB -0.451 41.654 42.059 0.076 0.000 0.890 185 L HN 0.411 nan 8.230 nan 0.000 0.431 186 A N -0.390 122.476 122.820 0.077 0.000 1.933 186 A HA -0.252 4.068 4.320 0.000 0.000 0.218 186 A C 2.124 179.750 177.584 0.070 0.000 1.175 186 A CA 1.841 53.910 52.037 0.054 0.000 0.628 186 A CB -0.790 18.223 19.000 0.022 0.000 0.814 186 A HN 0.487 nan 8.150 nan 0.000 0.444 187 L N -0.391 120.879 121.223 0.079 0.000 2.093 187 L HA -0.028 4.312 4.340 0.000 0.000 0.208 187 L C 2.662 179.597 176.870 0.108 0.000 1.085 187 L CA 2.038 56.936 54.840 0.098 0.000 0.755 187 L CB -0.628 41.486 42.059 0.091 0.000 0.904 187 L HN 0.334 nan 8.230 nan 0.000 0.435 188 A N -0.576 122.301 122.820 0.095 0.000 1.902 188 A HA -0.150 4.170 4.320 0.000 0.000 0.217 188 A C 2.240 179.885 177.584 0.102 0.000 1.181 188 A CA 1.927 54.015 52.037 0.085 0.000 0.623 188 A CB -0.814 18.232 19.000 0.077 0.000 0.818 188 A HN 0.487 nan 8.150 nan 0.000 0.443 189 L N -1.723 119.584 121.223 0.139 0.000 2.027 189 L HA -0.183 4.157 4.340 0.000 0.000 0.206 189 L C 2.692 179.669 176.870 0.178 0.000 1.074 189 L CA 1.802 56.767 54.840 0.207 0.000 0.745 189 L CB -0.751 41.462 42.059 0.257 0.000 0.898 189 L HN 0.618 nan 8.230 nan 0.000 0.433 190 H N 0.190 119.275 119.070 0.026 0.000 2.319 190 H HA -0.139 4.417 4.556 0.000 0.000 0.299 190 H C 2.054 177.389 175.328 0.012 0.000 1.092 190 H CA 1.704 57.740 56.048 -0.021 0.000 1.302 190 H CB -0.421 29.283 29.762 -0.097 0.000 1.373 190 H HN 0.226 nan 8.280 nan 0.000 0.497 191 G N -0.207 108.557 108.800 -0.060 0.000 2.418 191 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 191 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 191 G C 1.926 176.766 174.900 -0.100 0.000 1.158 191 G CA 1.096 46.129 45.100 -0.112 0.000 0.771 191 G HN 0.633 nan 8.290 nan 0.000 0.545 192 A N 0.123 122.924 122.820 -0.032 0.000 1.930 192 A HA 0.127 4.447 4.320 0.000 0.000 0.217 192 A C 2.346 179.888 177.584 -0.071 0.000 1.175 192 A CA 1.547 53.563 52.037 -0.035 0.000 0.627 192 A CB -0.411 18.596 19.000 0.012 0.000 0.815 192 A HN 0.358 nan 8.150 nan 0.000 0.443 193 L N -0.081 121.127 121.223 -0.024 0.000 1.976 193 L HA -0.127 4.213 4.340 0.000 0.000 0.209 193 L C 2.515 179.332 176.870 -0.089 0.000 1.071 193 L CA 2.000 56.828 54.840 -0.019 0.000 0.746 193 L CB -0.621 41.532 42.059 0.157 0.000 0.890 193 L HN 0.179 nan 8.230 nan 0.000 0.432 194 V N -0.332 119.494 119.914 -0.146 0.000 2.332 194 V HA -0.331 3.789 4.120 0.000 0.000 0.248 194 V C 2.531 178.560 176.094 -0.109 0.000 1.055 194 V CA 2.047 64.265 62.300 -0.136 0.000 1.038 194 V CB -0.608 31.083 31.823 -0.220 0.000 0.651 194 V HN 0.424 nan 8.190 nan 0.000 0.450 195 L N 0.736 121.890 121.223 -0.114 0.000 2.093 195 L HA -0.127 4.213 4.340 0.000 0.000 0.208 195 L C 2.668 179.479 176.870 -0.098 0.000 1.085 195 L CA 1.784 56.570 54.840 -0.091 0.000 0.755 195 L CB -0.721 41.291 42.059 -0.077 0.000 0.904 195 L HN 0.566 nan 8.230 nan 0.000 0.435 196 S N -0.269 115.355 115.700 -0.127 0.000 2.474 196 S HA -0.052 4.418 4.470 0.000 0.000 0.235 196 S C 1.934 176.444 174.600 -0.151 0.000 0.997 196 S CA 0.707 58.813 58.200 -0.157 0.000 0.949 196 S CB -0.097 62.956 63.200 -0.246 0.000 0.766 196 S HN 0.349 nan 8.310 nan 0.000 0.517 197 A N 1.447 124.191 122.820 -0.126 0.000 1.911 197 A HA 0.677 4.997 4.320 0.000 0.000 0.212 197 A C 2.378 179.902 177.584 -0.100 0.000 1.189 197 A CA 0.817 52.786 52.037 -0.113 0.000 0.639 197 A CB -1.096 17.863 19.000 -0.069 0.000 0.839 197 A HN 0.763 nan 8.150 nan 0.000 0.449 198 A N -0.322 122.451 122.820 -0.080 0.000 2.067 198 A HA 0.046 4.366 4.320 0.000 0.000 0.217 198 A C 0.760 178.305 177.584 -0.065 0.000 1.156 198 A CA 0.680 52.678 52.037 -0.065 0.000 0.683 198 A CB -0.145 18.823 19.000 -0.052 0.000 0.808 198 A HN 0.460 nan 8.150 nan 0.000 0.455 199 N N 0.812 119.469 118.700 -0.073 0.000 2.791 199 N HA 0.229 4.969 4.740 0.000 0.000 0.265 199 N C -2.980 172.484 175.510 -0.076 0.000 1.580 199 N CA -0.792 52.218 53.050 -0.065 0.000 0.809 199 N CB 1.408 39.861 38.487 -0.056 0.000 1.178 199 N HN 0.349 nan 8.380 nan 0.000 0.499 200 P HA 0.108 nan 4.420 nan 0.000 0.286 200 P C -0.061 177.199 177.300 -0.067 0.000 1.293 200 P CA -0.210 62.836 63.100 -0.090 0.000 0.770 200 P CB 1.204 32.841 31.700 -0.106 0.000 1.206 201 E N -0.183 119.980 120.200 -0.060 0.000 2.442 201 E HA -0.038 4.312 4.350 0.000 0.000 0.262 201 E C 0.452 177.029 176.600 -0.038 0.000 1.004 201 E CA 0.122 56.496 56.400 -0.044 0.000 0.928 201 E CB 0.212 29.891 29.700 -0.035 0.000 0.937 201 E HN 0.277 nan 8.360 nan 0.000 0.446 202 K N 0.919 121.301 120.400 -0.031 0.000 2.530 202 K HA -0.118 4.202 4.320 0.000 0.000 0.280 202 K C 0.973 177.559 176.600 -0.024 0.000 1.004 202 K CA 1.178 57.449 56.287 -0.026 0.000 1.071 202 K CB -0.015 32.472 32.500 -0.021 0.000 0.876 202 K HN 0.752 nan 8.250 nan 0.000 0.487 203 G N 3.183 111.969 108.800 -0.024 0.000 2.299 203 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 203 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 203 G C 0.001 174.886 174.900 -0.024 0.000 1.027 203 G CA 0.232 45.319 45.100 -0.021 0.000 0.619 203 G HN 0.598 nan 8.290 nan 0.000 0.513 204 K N 1.243 121.624 120.400 -0.031 0.000 2.149 204 K HA 0.426 4.746 4.320 0.000 0.000 0.245 204 K C 0.410 176.983 176.600 -0.046 0.000 1.024 204 K CA -0.154 56.111 56.287 -0.038 0.000 0.899 204 K CB 0.535 33.008 32.500 -0.047 0.000 1.038 204 K HN 0.505 nan 8.250 nan 0.000 0.496 205 E N 0.993 121.162 120.200 -0.052 0.000 2.319 205 E HA 0.116 4.466 4.350 0.000 0.000 0.268 205 E C -0.178 176.369 176.600 -0.088 0.000 1.050 205 E CA -0.412 55.955 56.400 -0.056 0.000 0.878 205 E CB 0.768 30.442 29.700 -0.043 0.000 1.066 205 E HN 0.297 nan 8.360 nan 0.000 0.406 206 M N 2.121 121.675 119.600 -0.077 0.000 2.261 206 M HA -0.046 4.434 4.480 0.000 0.000 0.350 206 M C 0.471 176.683 176.300 -0.147 0.000 1.343 206 M CA 0.621 55.865 55.300 -0.093 0.000 1.003 206 M CB 0.204 32.767 32.600 -0.061 0.000 1.848 206 M HN 0.319 nan 8.290 nan 0.000 0.456 207 R N 1.085 121.456 120.500 -0.215 0.000 2.747 207 R HA 0.354 4.694 4.340 0.000 0.000 0.278 207 R C 0.150 176.357 176.300 -0.156 0.000 1.153 207 R CA 0.095 55.949 56.100 -0.410 0.000 1.206 207 R CB 0.636 30.665 30.300 -0.453 0.000 1.161 207 R HN 0.761 nan 8.270 nan 0.000 0.589 208 T N -2.654 111.924 114.554 0.040 0.000 2.940 208 T HA 0.420 4.770 4.350 0.000 0.000 0.288 208 T C -1.987 172.825 174.700 0.188 0.000 1.045 208 T CA -1.822 60.383 62.100 0.174 0.000 1.018 208 T CB 1.824 70.834 68.868 0.237 0.000 1.151 208 T HN 0.364 nan 8.240 nan 0.000 0.529 209 P HA -0.041 nan 4.420 nan 0.000 0.221 209 P C 0.349 177.713 177.300 0.105 0.000 1.145 209 P CA 1.056 64.215 63.100 0.098 0.000 0.795 209 P CB -0.088 31.652 31.700 0.067 0.000 0.775 210 D N -0.677 119.782 120.400 0.098 0.000 2.144 210 D HA -0.165 4.475 4.640 0.000 0.000 0.199 210 D C 1.788 178.090 176.300 0.003 0.000 0.984 210 D CA 1.254 55.264 54.000 0.016 0.000 0.834 210 D CB -0.995 39.770 40.800 -0.059 0.000 0.955 210 D HN 0.363 nan 8.370 nan 0.000 0.465 211 H N 0.362 119.460 119.070 0.048 0.000 2.462 211 H HA 0.061 4.617 4.556 0.000 0.000 0.292 211 H C 1.761 177.157 175.328 0.114 0.000 1.049 211 H CA 0.962 57.049 56.048 0.065 0.000 1.334 211 H CB 0.038 29.821 29.762 0.035 0.000 1.404 211 H HN 0.240 nan 8.280 nan 0.000 0.544 212 E N 0.316 120.652 120.200 0.227 0.000 2.047 212 E HA -0.154 4.196 4.350 0.000 0.000 0.191 212 E C 1.394 178.165 176.600 0.284 0.000 0.987 212 E CA 1.158 57.698 56.400 0.233 0.000 0.799 212 E CB 0.094 29.894 29.700 0.166 0.000 0.752 212 E HN 0.502 nan 8.360 nan 0.000 0.449 213 D N 0.050 120.552 120.400 0.169 0.000 2.117 213 D HA -0.092 4.548 4.640 0.000 0.000 0.198 213 D C 1.988 178.362 176.300 0.122 0.000 0.982 213 D CA 1.172 55.242 54.000 0.116 0.000 0.828 213 D CB -0.313 40.505 40.800 0.031 0.000 0.967 213 D HN 0.082 nan 8.370 nan 0.000 0.464 214 T N 0.777 115.392 114.554 0.103 0.000 2.746 214 T HA -0.161 4.189 4.350 0.000 0.000 0.267 214 T C 1.710 176.469 174.700 0.097 0.000 1.039 214 T CA 0.665 62.806 62.100 0.067 0.000 1.142 214 T CB -0.468 68.415 68.868 0.025 0.000 0.866 214 T HN 0.115 nan 8.240 nan 0.000 0.444 215 F N 1.048 121.016 119.950 0.030 0.000 2.095 215 F HA -0.090 4.437 4.527 0.000 0.000 0.298 215 F C 1.728 177.456 175.800 -0.120 0.000 1.104 215 F CA 1.169 59.145 58.000 -0.040 0.000 1.232 215 F CB -0.516 38.458 39.000 -0.044 0.000 0.987 215 F HN 0.101 nan 8.300 nan 0.000 0.475 216 F N 0.389 120.307 119.950 -0.053 0.000 2.325 216 F HA 0.014 4.541 4.527 0.000 0.000 0.299 216 F C 2.467 178.176 175.800 -0.152 0.000 1.090 216 F CA 1.086 58.991 58.000 -0.158 0.000 1.392 216 F CB -0.409 38.586 39.000 -0.009 0.000 1.053 216 F HN -0.176 nan 8.300 nan 0.000 0.521 217 R N -0.074 120.449 120.500 0.038 0.000 2.073 217 R HA -0.126 4.214 4.340 0.000 0.000 0.229 217 R C 1.784 178.052 176.300 -0.054 0.000 1.120 217 R CA 1.461 57.569 56.100 0.012 0.000 0.967 217 R CB -0.411 29.895 30.300 0.010 0.000 0.862 217 R HN 0.125 nan 8.270 nan 0.000 0.436 218 D N 0.645 120.973 120.400 -0.119 0.000 2.123 218 D HA -0.160 4.480 4.640 0.000 0.000 0.196 218 D C 1.762 177.934 176.300 -0.213 0.000 0.992 218 D CA 0.974 54.884 54.000 -0.150 0.000 0.833 218 D CB -0.049 40.651 40.800 -0.167 0.000 0.954 218 D HN 0.036 nan 8.370 nan 0.000 0.455 219 L N 0.124 121.125 121.223 -0.370 0.000 2.023 219 L HA -0.084 4.256 4.340 0.000 0.000 0.205 219 L C 1.879 178.645 176.870 -0.173 0.000 1.073 219 L CA 1.330 55.939 54.840 -0.385 0.000 0.745 219 L CB -0.014 41.593 42.059 -0.753 0.000 0.900 219 L HN 0.072 nan 8.230 nan 0.000 0.435 220 V N -4.408 115.466 119.914 -0.067 0.000 3.330 220 V HA 0.594 4.714 4.120 0.000 0.000 0.309 220 V C 1.074 177.217 176.094 0.083 0.000 1.481 220 V CA 0.198 62.521 62.300 0.039 0.000 1.068 220 V CB -0.209 31.690 31.823 0.127 0.000 0.935 220 V HN 0.513 nan 8.190 nan 0.000 0.453 221 G N -0.068 108.771 108.800 0.065 0.000 2.148 221 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 221 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 221 G C -0.333 174.684 174.900 0.195 0.000 0.981 221 G CA 0.823 45.979 45.100 0.093 0.000 0.670 221 G HN 1.445 nan 8.290 nan 0.000 0.528 222 Y N -0.299 120.036 120.300 0.058 0.000 2.558 222 Y HA 0.610 5.160 4.550 0.000 0.000 0.333 222 Y C -0.956 174.997 175.900 0.087 0.000 1.125 222 Y CA -0.605 57.528 58.100 0.055 0.000 1.039 222 Y CB 1.681 40.160 38.460 0.032 0.000 1.331 222 Y HN 0.570 nan 8.280 nan 0.000 0.456 223 S N 5.933 121.085 115.700 -0.914 0.000 2.614 223 S HA 0.403 4.873 4.470 0.000 0.000 0.288 223 S C 0.115 174.128 174.600 -0.978 0.000 1.137 223 S CA -0.643 57.178 58.200 -0.631 0.000 0.992 223 S CB 0.981 64.042 63.200 -0.233 0.000 1.026 223 S HN 0.859 nan 8.310 nan 0.000 0.486 224 I N 4.326 124.541 120.570 -0.592 0.000 2.761 224 I HA 0.275 4.445 4.170 0.000 0.000 0.261 224 I C 0.900 176.913 176.117 -0.174 0.000 1.198 224 I CA 1.429 62.559 61.300 -0.283 0.000 1.482 224 I CB -0.300 37.673 38.000 -0.045 0.000 1.100 224 I HN 1.001 nan 8.210 nan 0.000 0.445 225 G N -0.173 108.523 108.800 -0.173 0.000 2.699 225 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 225 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 225 G C 0.474 175.355 174.900 -0.032 0.000 1.301 225 G CA -0.088 44.965 45.100 -0.078 0.000 0.816 225 G HN 0.305 nan 8.290 nan 0.000 0.595 226 T N -1.170 113.399 114.554 0.026 0.000 2.788 226 T HA -0.078 4.272 4.350 0.000 0.000 0.268 226 T C 2.450 177.249 174.700 0.165 0.000 1.044 226 T CA 2.302 64.465 62.100 0.105 0.000 1.139 226 T CB -0.095 68.846 68.868 0.122 0.000 0.867 226 T HN 1.363 nan 8.240 nan 0.000 0.454 227 L N 1.822 123.094 121.223 0.083 0.000 2.095 227 L HA 0.410 4.750 4.340 0.000 0.000 0.204 227 L C 2.721 179.621 176.870 0.051 0.000 1.080 227 L CA 1.888 56.772 54.840 0.074 0.000 0.759 227 L CB -1.181 40.889 42.059 0.019 0.000 0.914 227 L HN 0.350 nan 8.230 nan 0.000 0.439 228 G N -0.210 108.595 108.800 0.008 0.000 2.422 228 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 228 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 228 G C 1.683 176.544 174.900 -0.065 0.000 1.146 228 G CA 0.972 46.064 45.100 -0.014 0.000 0.769 228 G HN 0.474 nan 8.290 nan 0.000 0.547 229 I N -0.326 120.161 120.570 -0.139 0.000 2.676 229 I HA -0.065 4.105 4.170 0.000 0.000 0.259 229 I C 2.277 178.144 176.117 -0.417 0.000 1.194 229 I CA 0.858 61.988 61.300 -0.283 0.000 1.473 229 I CB 0.035 37.806 38.000 -0.381 0.000 1.096 229 I HN 0.222 nan 8.210 nan 0.000 0.443 230 H N 0.019 118.963 119.070 -0.210 0.000 2.448 230 H HA 0.049 4.605 4.556 0.000 0.000 0.292 230 H C 2.251 177.503 175.328 -0.127 0.000 1.035 230 H CA 0.878 56.804 56.048 -0.203 0.000 1.349 230 H CB 0.122 29.780 29.762 -0.173 0.000 1.425 230 H HN 0.165 nan 8.280 nan 0.000 0.539 231 R N -0.153 120.343 120.500 -0.007 0.000 2.075 231 R HA -0.078 4.262 4.340 0.000 0.000 0.232 231 R C 1.902 178.183 176.300 -0.033 0.000 1.126 231 R CA 0.946 57.038 56.100 -0.012 0.000 0.963 231 R CB -0.233 30.063 30.300 -0.006 0.000 0.858 231 R HN 0.178 nan 8.270 nan 0.000 0.435 232 L N 0.301 121.491 121.223 -0.055 0.000 2.017 232 L HA -0.011 4.329 4.340 0.000 0.000 0.208 232 L C 2.131 178.969 176.870 -0.054 0.000 1.073 232 L CA 2.096 56.908 54.840 -0.046 0.000 0.745 232 L CB -0.948 41.079 42.059 -0.053 0.000 0.894 232 L HN 0.186 nan 8.230 nan 0.000 0.432 233 G N -0.501 108.244 108.800 -0.092 0.000 2.418 233 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 233 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 233 G C 1.580 176.447 174.900 -0.055 0.000 1.158 233 G CA 0.977 46.032 45.100 -0.075 0.000 0.771 233 G HN 0.407 nan 8.290 nan 0.000 0.545 234 L N -0.164 121.030 121.223 -0.048 0.000 2.046 234 L HA 0.097 4.437 4.340 0.000 0.000 0.208 234 L C 2.553 179.363 176.870 -0.100 0.000 1.077 234 L CA 1.395 56.207 54.840 -0.047 0.000 0.747 234 L CB -0.490 41.565 42.059 -0.007 0.000 0.896 234 L HN 0.130 nan 8.230 nan 0.000 0.432 235 L N -1.045 120.124 121.223 -0.090 0.000 2.056 235 L HA -0.149 4.191 4.340 0.000 0.000 0.207 235 L C 2.382 179.146 176.870 -0.176 0.000 1.078 235 L CA 1.583 56.345 54.840 -0.129 0.000 0.749 235 L CB -0.716 41.300 42.059 -0.072 0.000 0.901 235 L HN 0.226 nan 8.230 nan 0.000 0.433 236 L N -1.822 119.349 121.223 -0.088 0.000 2.046 236 L HA -0.226 4.114 4.340 0.000 0.000 0.208 236 L C 2.538 179.305 176.870 -0.171 0.000 1.077 236 L CA 1.203 56.020 54.840 -0.039 0.000 0.747 236 L CB -0.664 41.443 42.059 0.081 0.000 0.896 236 L HN 0.209 nan 8.230 nan 0.000 0.432 237 S N 0.098 115.703 115.700 -0.158 0.000 2.348 237 S HA -0.111 4.359 4.470 0.000 0.000 0.221 237 S C 1.952 176.398 174.600 -0.257 0.000 1.033 237 S CA 1.177 59.261 58.200 -0.194 0.000 1.010 237 S CB -0.280 62.857 63.200 -0.105 0.000 0.891 237 S HN 0.287 nan 8.310 nan 0.000 0.442 238 L N 1.058 122.103 121.223 -0.297 0.000 2.191 238 L HA -0.066 4.274 4.340 0.000 0.000 0.212 238 L C 2.416 179.122 176.870 -0.273 0.000 1.103 238 L CA 0.833 55.421 54.840 -0.419 0.000 0.769 238 L CB -0.592 40.992 42.059 -0.791 0.000 0.908 238 L HN 0.274 nan 8.230 nan 0.000 0.438 239 S N -0.013 115.463 115.700 -0.372 0.000 2.387 239 S HA -0.062 4.408 4.470 0.000 0.000 0.226 239 S C 2.250 176.694 174.600 -0.259 0.000 1.026 239 S CA 0.991 58.926 58.200 -0.442 0.000 0.972 239 S CB -0.107 62.390 63.200 -1.172 0.000 0.814 239 S HN 0.478 nan 8.310 nan 0.000 0.477 240 A N 1.174 123.772 122.820 -0.370 0.000 1.883 240 A HA -0.076 4.244 4.320 0.000 0.000 0.217 240 A C 2.291 179.785 177.584 -0.149 0.000 1.186 240 A CA 1.651 53.477 52.037 -0.352 0.000 0.624 240 A CB -0.894 17.450 19.000 -1.094 0.000 0.822 240 A HN 0.352 nan 8.150 nan 0.000 0.444 241 V N -1.402 118.450 119.914 -0.104 0.000 2.548 241 V HA -0.158 3.962 4.120 0.000 0.000 0.249 241 V C 2.208 178.398 176.094 0.160 0.000 1.055 241 V CA 1.736 64.103 62.300 0.111 0.000 1.065 241 V CB -0.847 31.065 31.823 0.148 0.000 0.681 241 V HN 0.633 nan 8.190 nan 0.000 0.462 242 F N 0.553 120.525 119.950 0.037 0.000 2.102 242 F HA -0.158 4.369 4.527 0.000 0.000 0.298 242 F C 1.949 177.666 175.800 -0.140 0.000 1.105 242 F CA 1.704 59.676 58.000 -0.047 0.000 1.239 242 F CB -0.374 38.544 39.000 -0.137 0.000 0.991 242 F HN 0.160 nan 8.300 nan 0.000 0.474 243 F N 0.124 120.073 119.950 -0.001 0.000 2.407 243 F HA -0.091 4.436 4.527 0.000 0.000 0.299 243 F C 2.574 178.343 175.800 -0.052 0.000 1.097 243 F CA 1.194 59.160 58.000 -0.057 0.000 1.422 243 F CB -0.929 38.142 39.000 0.119 0.000 1.067 243 F HN -0.078 nan 8.300 nan 0.000 0.539 244 S N -0.085 115.717 115.700 0.171 0.000 2.345 244 S HA -0.134 4.336 4.470 0.000 0.000 0.220 244 S C 2.435 177.095 174.600 0.101 0.000 1.031 244 S CA 1.030 59.342 58.200 0.185 0.000 0.996 244 S CB -0.664 62.694 63.200 0.264 0.000 0.882 244 S HN 0.349 nan 8.310 nan 0.000 0.445 245 A N 1.173 123.997 122.820 0.007 0.000 1.940 245 A HA -0.076 4.244 4.320 0.000 0.000 0.219 245 A C 2.105 179.636 177.584 -0.089 0.000 1.176 245 A CA 1.339 53.361 52.037 -0.026 0.000 0.631 245 A CB -0.655 18.291 19.000 -0.091 0.000 0.814 245 A HN 0.413 nan 8.150 nan 0.000 0.446 246 L N 0.395 121.474 121.223 -0.239 0.000 2.056 246 L HA -0.158 4.182 4.340 0.000 0.000 0.207 246 L C 2.687 179.524 176.870 -0.055 0.000 1.078 246 L CA 2.284 56.988 54.840 -0.226 0.000 0.749 246 L CB -0.684 41.144 42.059 -0.386 0.000 0.901 246 L HN 0.669 nan 8.230 nan 0.000 0.433 247 C N -1.568 117.736 119.300 0.007 0.000 2.432 247 C HA -0.037 4.423 4.460 0.000 0.000 0.282 247 C C 2.350 177.411 174.990 0.118 0.000 1.388 247 C CA 0.148 59.167 59.018 0.001 0.000 1.777 247 C CB -0.866 26.885 27.740 0.018 0.000 1.882 247 C HN 0.546 nan 8.230 nan 0.000 0.520 248 M N 0.200 119.902 119.600 0.169 0.000 2.466 248 M HA 0.202 4.682 4.480 0.000 0.000 0.265 248 M C 2.119 178.527 176.300 0.180 0.000 1.122 248 M CA 0.675 56.114 55.300 0.231 0.000 1.157 248 M CB -0.913 31.836 32.600 0.249 0.000 1.352 248 M HN 0.300 nan 8.290 nan 0.000 0.464 249 I N 1.544 122.185 120.570 0.119 0.000 2.493 249 I HA -0.177 3.993 4.170 0.000 0.000 0.254 249 I C 2.001 178.176 176.117 0.096 0.000 1.160 249 I CA 1.204 62.562 61.300 0.098 0.000 1.445 249 I CB -0.434 37.587 38.000 0.035 0.000 1.086 249 I HN 0.244 nan 8.210 nan 0.000 0.433 250 I N -3.069 117.567 120.570 0.111 0.000 3.603 250 I HA 0.069 4.239 4.170 0.000 0.000 0.297 250 I C 0.433 176.683 176.117 0.222 0.000 1.269 250 I CA 0.152 61.540 61.300 0.147 0.000 1.361 250 I CB -0.511 37.572 38.000 0.137 0.000 1.063 250 I HN -0.136 nan 8.210 nan 0.000 0.448 251 T N 2.705 117.395 114.554 0.227 0.000 2.723 251 T HA 0.500 4.850 4.350 0.000 0.000 0.297 251 T C 0.987 175.723 174.700 0.061 0.000 0.925 251 T CA 0.591 62.790 62.100 0.166 0.000 1.030 251 T CB 0.994 70.002 68.868 0.234 0.000 0.905 251 T HN 0.681 nan 8.240 nan 0.000 0.502 252 G N 2.979 111.825 108.800 0.076 0.000 2.176 252 G HA2 -0.310 3.650 3.960 0.000 0.000 0.232 252 G HA3 -0.310 3.650 3.960 0.000 0.000 0.232 252 G C 0.852 175.818 174.900 0.109 0.000 0.986 252 G CA 0.875 46.067 45.100 0.153 0.000 0.643 252 G HN 0.877 nan 8.290 nan 0.000 0.522 253 T N -1.406 113.230 114.554 0.136 0.000 3.397 253 T HA 0.391 4.741 4.350 0.000 0.000 0.233 253 T C 2.283 177.089 174.700 0.177 0.000 0.969 253 T CA 1.426 63.598 62.100 0.120 0.000 1.316 253 T CB -0.355 68.562 68.868 0.081 0.000 1.175 253 T HN 0.964 nan 8.240 nan 0.000 0.381 254 I N -2.513 118.149 120.570 0.155 0.000 3.427 254 I HA 0.443 4.613 4.170 0.000 0.000 0.288 254 I C 0.434 176.623 176.117 0.121 0.000 1.249 254 I CA -0.911 60.475 61.300 0.144 0.000 1.421 254 I CB 0.078 38.154 38.000 0.127 0.000 1.086 254 I HN 0.443 nan 8.210 nan 0.000 0.448 255 W N 2.415 123.633 121.300 -0.137 0.000 2.830 255 W HA 0.348 5.008 4.660 0.000 0.000 0.335 255 W C -1.519 174.785 176.519 -0.359 0.000 1.043 255 W CA -1.041 56.043 57.345 -0.436 0.000 1.239 255 W CB 2.075 31.153 29.460 -0.637 0.000 1.378 255 W HN 0.124 nan 8.180 nan 0.000 0.456 256 F N 1.531 121.064 119.950 -0.695 0.000 2.825 256 F HA 0.387 4.914 4.527 0.000 0.000 0.322 256 F C 0.204 175.802 175.800 -0.336 0.000 1.127 256 F CA -0.630 57.205 58.000 -0.276 0.000 1.164 256 F CB -0.297 38.620 39.000 -0.139 0.000 1.101 256 F HN -0.150 nan 8.300 nan 0.000 0.529 257 D N 0.563 120.338 120.400 -1.041 0.000 2.539 257 D HA 0.164 4.804 4.640 0.000 0.000 0.276 257 D C -0.011 176.269 176.300 -0.033 0.000 1.206 257 D CA -0.282 53.391 54.000 -0.546 0.000 1.081 257 D CB 0.521 40.819 40.800 -0.838 0.000 1.142 257 D HN 0.032 nan 8.370 nan 0.000 0.595 258 Q N 0.034 119.921 119.800 0.144 0.000 2.289 258 Q HA -0.023 4.317 4.340 0.000 0.000 0.273 258 Q C 0.761 177.091 176.000 0.550 0.000 1.029 258 Q CA 0.217 56.217 55.803 0.329 0.000 0.896 258 Q CB 0.603 29.482 28.738 0.235 0.000 1.182 258 Q HN 0.549 nan 8.270 nan 0.000 0.385 259 W N 2.107 123.740 121.300 0.556 0.000 2.392 259 W HA -0.172 4.488 4.660 0.000 0.000 0.279 259 W C 1.990 178.732 176.519 0.372 0.000 1.225 259 W CA 0.604 58.163 57.345 0.357 0.000 1.233 259 W CB 0.144 29.680 29.460 0.127 0.000 1.122 259 W HN 0.530 nan 8.180 nan 0.000 0.561 260 V N 0.575 120.764 119.914 0.458 0.000 2.515 260 V HA -0.253 3.867 4.120 0.000 0.000 0.250 260 V C 1.588 177.879 176.094 0.329 0.000 1.058 260 V CA 2.272 64.630 62.300 0.096 0.000 1.064 260 V CB -0.412 31.165 31.823 -0.410 0.000 0.675 260 V HN 0.035 nan 8.190 nan 0.000 0.461 261 D N -1.152 119.474 120.400 0.377 0.000 2.269 261 D HA -0.185 4.455 4.640 0.000 0.000 0.208 261 D C 1.597 178.155 176.300 0.429 0.000 0.963 261 D CA 1.228 55.446 54.000 0.364 0.000 0.864 261 D CB -0.264 40.742 40.800 0.344 0.000 0.936 261 D HN 0.785 nan 8.370 nan 0.000 0.505 262 W N 0.617 122.042 121.300 0.209 0.000 2.350 262 W HA -0.206 4.455 4.660 0.000 0.000 0.289 262 W C 1.141 177.678 176.519 0.029 0.000 1.215 262 W CA 0.953 58.185 57.345 -0.189 0.000 1.236 262 W CB -0.544 28.459 29.460 -0.762 0.000 1.130 262 W HN -0.038 nan 8.180 nan 0.000 0.541 263 W N 0.630 122.087 121.300 0.261 0.000 2.961 263 W HA 0.006 4.666 4.660 0.000 0.000 0.240 263 W C 2.118 178.525 176.519 -0.186 0.000 1.305 263 W CA 0.719 58.068 57.345 0.006 0.000 1.465 263 W CB -0.738 28.812 29.460 0.150 0.000 1.135 263 W HN 0.033 nan 8.180 nan 0.000 0.688 264 Q N 0.033 119.864 119.800 0.053 0.000 2.378 264 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 264 Q C 2.184 178.142 176.000 -0.070 0.000 0.954 264 Q CA 1.230 57.041 55.803 0.014 0.000 0.901 264 Q CB -0.523 28.257 28.738 0.070 0.000 0.981 264 Q HN 0.621 nan 8.270 nan 0.000 0.483 265 W N -0.186 121.001 121.300 -0.189 0.000 2.363 265 W HA -0.216 4.444 4.660 0.000 0.000 0.296 265 W C 1.437 177.911 176.519 -0.075 0.000 1.212 265 W CA 0.350 57.570 57.345 -0.207 0.000 1.260 265 W CB -1.237 27.980 29.460 -0.406 0.000 1.131 265 W HN 0.295 nan 8.180 nan 0.000 0.530 266 W N 2.241 122.690 121.300 -1.418 0.000 2.379 266 W HA -0.169 4.491 4.660 0.000 0.000 0.307 266 W C 2.343 178.634 176.519 -0.379 0.000 1.200 266 W CA 2.415 59.020 57.345 -1.234 0.000 1.297 266 W CB -0.868 27.818 29.460 -1.290 0.000 1.140 266 W HN -0.167 nan 8.180 nan 0.000 0.507 267 V N 2.549 122.351 119.914 -0.186 0.000 2.626 267 V HA -0.160 3.960 4.120 0.000 0.000 0.252 267 V C 1.763 177.816 176.094 -0.067 0.000 1.067 267 V CA 1.651 63.852 62.300 -0.166 0.000 1.081 267 V CB -0.445 31.340 31.823 -0.063 0.000 0.686 267 V HN -0.064 nan 8.190 nan 0.000 0.468 268 K N 0.549 120.899 120.400 -0.083 0.000 2.437 268 K HA 0.313 4.633 4.320 0.000 0.000 0.198 268 K C 0.348 176.845 176.600 -0.172 0.000 1.024 268 K CA -0.149 56.096 56.287 -0.070 0.000 1.148 268 K CB -0.385 32.091 32.500 -0.040 0.000 0.860 268 K HN 0.431 nan 8.250 nan 0.000 0.515 269 L N 2.220 123.244 121.223 -0.332 0.000 2.540 269 L HA -0.026 4.314 4.340 0.000 0.000 0.276 269 L C -1.134 175.255 176.870 -0.801 0.000 1.212 269 L CA -1.072 53.291 54.840 -0.794 0.000 0.893 269 L CB 0.135 41.211 42.059 -1.638 0.000 1.138 269 L HN -0.072 nan 8.230 nan 0.000 0.491 270 P HA -0.271 nan 4.420 nan 0.000 0.222 270 P C 1.067 178.272 177.300 -0.157 0.000 1.159 270 P CA 1.816 64.777 63.100 -0.231 0.000 0.920 270 P CB -0.111 31.571 31.700 -0.031 0.000 0.793 271 W N -0.232 120.836 121.300 -0.386 0.000 2.277 271 W HA -0.175 4.485 4.660 0.000 0.000 0.330 271 W C 2.145 178.532 176.519 -0.220 0.000 1.263 271 W CA 1.436 58.552 57.345 -0.382 0.000 1.211 271 W CB -2.737 26.347 29.460 -0.626 0.000 1.167 271 W HN 0.248 nan 8.180 nan 0.000 0.459 272 W N -0.235 121.079 121.300 0.024 0.000 3.290 272 W HA 0.655 5.315 4.660 0.000 0.000 0.287 272 W C 1.927 178.376 176.519 -0.118 0.000 1.288 272 W CA -0.346 56.967 57.345 -0.053 0.000 1.725 272 W CB -1.824 27.582 29.460 -0.090 0.000 1.103 272 W HN -0.010 nan 8.180 nan 0.000 0.670 273 A N 1.802 124.713 122.820 0.152 0.000 2.054 273 A HA -0.318 4.002 4.320 0.000 0.000 0.223 273 A C 1.483 179.103 177.584 0.059 0.000 1.169 273 A CA 2.414 54.499 52.037 0.080 0.000 0.655 273 A CB -0.743 18.235 19.000 -0.035 0.000 0.812 273 A HN 0.499 nan 8.150 nan 0.000 0.462 274 N N -1.521 117.218 118.700 0.066 0.000 2.193 274 N HA 0.192 4.932 4.740 0.000 0.000 0.210 274 N C -0.435 175.106 175.510 0.051 0.000 1.215 274 N CA -0.402 52.675 53.050 0.045 0.000 0.901 274 N CB 0.499 39.004 38.487 0.030 0.000 1.060 274 N HN 0.230 nan 8.380 nan 0.000 0.508 275 I N 4.209 124.827 120.570 0.079 0.000 2.978 275 I HA -0.014 4.156 4.170 0.000 0.000 0.293 275 I C -1.620 174.523 176.117 0.042 0.000 1.218 275 I CA -1.346 59.996 61.300 0.070 0.000 1.393 275 I CB -1.162 36.902 38.000 0.107 0.000 1.394 275 I HN 0.076 nan 8.210 nan 0.000 0.541 276 P HA 0.306 nan 4.420 nan 0.000 0.271 276 P C 0.289 177.595 177.300 0.011 0.000 1.233 276 P CA 0.337 63.446 63.100 0.016 0.000 0.789 276 P CB 1.011 32.720 31.700 0.014 0.000 0.951 277 G N -0.948 107.853 108.800 0.002 0.000 2.566 277 G HA2 0.398 4.358 3.960 0.000 0.000 0.599 277 G HA3 0.398 4.358 3.960 0.000 0.000 0.599 277 G C -0.021 174.870 174.900 -0.015 0.000 1.292 277 G CA 0.037 45.135 45.100 -0.003 0.000 0.922 277 G HN 1.118 nan 8.290 nan 0.000 0.514 278 G N -1.538 107.251 108.800 -0.019 0.000 2.598 278 G HA2 0.056 4.016 3.960 0.000 0.000 0.244 278 G HA3 0.056 4.016 3.960 0.000 0.000 0.244 278 G C 0.948 175.830 174.900 -0.030 0.000 1.302 278 G CA 0.561 45.642 45.100 -0.032 0.000 0.903 278 G HN 1.586 nan 8.290 nan 0.000 0.575 279 I N 0.842 121.389 120.570 -0.039 0.000 2.494 279 I HA 0.039 4.209 4.170 0.000 0.000 0.250 279 I C 1.379 177.479 176.117 -0.028 0.000 1.112 279 I CA 1.006 62.288 61.300 -0.031 0.000 1.438 279 I CB -0.871 37.109 38.000 -0.034 0.000 1.111 279 I HN 0.407 nan 8.210 nan 0.000 0.431 280 N N 2.179 120.855 118.700 -0.040 0.000 3.324 280 N HA 0.397 5.137 4.740 0.000 0.000 0.302 280 N C 0.312 175.805 175.510 -0.027 0.000 1.360 280 N CA 0.219 53.249 53.050 -0.034 0.000 1.190 280 N CB 1.089 39.548 38.487 -0.046 0.000 1.462 280 N HN 0.370 nan 8.380 nan 0.000 0.532 281 G N 0.000 108.790 108.800 -0.017 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925