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 3mue_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAMLIIETLP LLRQHIRRLR QEGKRVALVP TMGNLHDGHM KLVDEAKARA DATA SEQUENCE DVVIVSIFVN PMQFDRPDDL VRYPRTLQED CEKLNKRKVD YVFAPAVEEI DATA SEQUENCE YPHGLEGQTY VDVPGLSTML EGASRPGHFR GVSTIVSKLF NLIQPDIACF DATA SEQUENCE GEKDFQQLAL IRKMVADMSY DIEIVGVPII RAKDGLALSS RNAYLTAEQR DATA SEQUENCE KIAPGLYNVM NSIAEKLIAG NRELQEIIAI AEQELNEKGF RADDIQIRDA DATA SEQUENCE DTLLELTETS KRAVILAAAW LGQARLIDNQ SVTL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.465 175.510 -0.075 0.000 1.280 -1 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 -1 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 0 A N 2.910 125.685 122.820 -0.075 0.000 2.440 0 A HA 0.382 4.701 4.320 -0.001 0.000 0.251 0 A C 0.629 178.124 177.584 -0.148 0.000 1.089 0 A CA -0.133 51.852 52.037 -0.087 0.000 0.779 0 A CB 0.070 19.034 19.000 -0.061 0.000 1.022 0 A HN 0.443 nan 8.150 nan 0.000 0.492 1 M N 2.756 122.265 119.600 -0.151 0.000 2.248 1 M HA 0.346 4.826 4.480 -0.001 0.000 0.345 1 M C -1.037 175.147 176.300 -0.194 0.000 1.243 1 M CA 0.145 55.317 55.300 -0.213 0.000 1.090 1 M CB 0.175 32.690 32.600 -0.143 0.000 1.683 1 M HN 0.654 nan 8.290 nan 0.000 0.450 2 L N 6.561 127.618 121.223 -0.276 0.000 2.341 2 L HA 0.578 4.917 4.340 -0.001 0.000 0.278 2 L C -1.338 175.486 176.870 -0.076 0.000 1.005 2 L CA -0.280 54.458 54.840 -0.170 0.000 0.818 2 L CB 1.576 43.506 42.059 -0.215 0.000 1.259 2 L HN 0.737 nan 8.230 nan 0.000 0.418 3 I N 6.236 126.792 120.570 -0.023 0.000 2.304 3 I HA 0.304 4.473 4.170 -0.001 0.000 0.291 3 I C -0.433 175.717 176.117 0.054 0.000 1.018 3 I CA -0.403 60.909 61.300 0.019 0.000 1.260 3 I CB 0.862 38.864 38.000 0.002 0.000 1.390 3 I HN 0.383 nan 8.210 nan 0.000 0.475 4 I N 6.479 127.122 120.570 0.121 0.000 2.353 4 I HA 0.209 4.378 4.170 -0.001 0.000 0.293 4 I C 0.924 177.154 176.117 0.188 0.000 0.992 4 I CA 0.059 61.467 61.300 0.180 0.000 1.268 4 I CB 1.209 39.367 38.000 0.263 0.000 1.387 4 I HN 0.711 nan 8.210 nan 0.000 0.478 5 E N 2.546 122.823 120.200 0.128 0.000 2.465 5 E HA 0.056 4.406 4.350 -0.001 0.000 0.209 5 E C -0.057 176.587 176.600 0.072 0.000 0.951 5 E CA 0.249 56.669 56.400 0.033 0.000 0.997 5 E CB 0.879 30.584 29.700 0.009 0.000 1.025 5 E HN 0.790 nan 8.360 nan 0.000 0.500 6 T N -2.722 111.939 114.554 0.178 0.000 2.906 6 T HA 0.376 4.725 4.350 -0.001 0.000 0.295 6 T C 0.979 175.801 174.700 0.203 0.000 1.061 6 T CA -0.749 61.446 62.100 0.158 0.000 1.000 6 T CB 1.483 70.400 68.868 0.082 0.000 1.103 6 T HN -0.127 nan 8.240 nan 0.000 0.486 7 L N 0.658 121.963 121.223 0.137 0.000 2.042 7 L HA 0.014 4.353 4.340 -0.001 0.000 0.210 7 L C -0.653 176.221 176.870 0.008 0.000 1.076 7 L CA 1.351 56.228 54.840 0.061 0.000 0.749 7 L CB -1.495 40.578 42.059 0.023 0.000 0.893 7 L HN 0.515 nan 8.230 nan 0.000 0.432 8 P HA -0.157 nan 4.420 nan 0.000 0.216 8 P C 1.758 179.068 177.300 0.016 0.000 1.153 8 P CA 0.979 64.084 63.100 0.007 0.000 0.844 8 P CB 0.090 31.798 31.700 0.013 0.000 0.787 9 L N -1.049 120.208 121.223 0.057 0.000 2.217 9 L HA -0.044 4.296 4.340 -0.001 0.000 0.211 9 L C 2.041 178.998 176.870 0.145 0.000 1.107 9 L CA 1.373 56.278 54.840 0.108 0.000 0.783 9 L CB -1.345 40.805 42.059 0.152 0.000 0.919 9 L HN -0.124 nan 8.230 nan 0.000 0.442 10 L N -0.852 120.400 121.223 0.048 0.000 2.109 10 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 10 L C 2.543 179.358 176.870 -0.092 0.000 1.086 10 L CA 1.506 56.302 54.840 -0.073 0.000 0.760 10 L CB -0.456 41.402 42.059 -0.335 0.000 0.910 10 L HN 0.157 nan 8.230 nan 0.000 0.437 11 R N -0.957 119.495 120.500 -0.080 0.000 2.148 11 R HA -0.123 4.216 4.340 -0.001 0.000 0.223 11 R C 2.207 178.465 176.300 -0.069 0.000 1.088 11 R CA 1.170 57.221 56.100 -0.082 0.000 0.985 11 R CB -0.299 29.960 30.300 -0.069 0.000 0.880 11 R HN 0.576 nan 8.270 nan 0.000 0.451 12 Q N 0.237 120.001 119.800 -0.061 0.000 2.046 12 Q HA -0.183 4.156 4.340 -0.001 0.000 0.200 12 Q C 1.654 177.555 176.000 -0.166 0.000 0.975 12 Q CA 1.363 57.096 55.803 -0.116 0.000 0.836 12 Q CB 0.087 28.740 28.738 -0.142 0.000 0.896 12 Q HN 0.521 nan 8.270 nan 0.000 0.428 13 H N 0.030 119.046 119.070 -0.089 0.000 2.363 13 H HA -0.084 4.472 4.556 -0.001 0.000 0.301 13 H C 2.256 177.465 175.328 -0.199 0.000 1.074 13 H CA 1.206 57.172 56.048 -0.138 0.000 1.354 13 H CB 0.211 29.864 29.762 -0.181 0.000 1.397 13 H HN 0.293 nan 8.280 nan 0.000 0.516 14 I N 1.039 121.556 120.570 -0.088 0.000 2.163 14 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 14 I C 2.601 178.663 176.117 -0.091 0.000 1.085 14 I CA 1.071 62.296 61.300 -0.126 0.000 1.347 14 I CB -0.918 37.005 38.000 -0.130 0.000 1.044 14 I HN 0.177 nan 8.210 nan 0.000 0.408 15 R N 0.027 120.480 120.500 -0.079 0.000 2.083 15 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 15 R C 2.513 178.778 176.300 -0.059 0.000 1.137 15 R CA 1.371 57.431 56.100 -0.065 0.000 0.951 15 R CB -0.246 30.014 30.300 -0.066 0.000 0.851 15 R HN 0.272 nan 8.270 nan 0.000 0.434 16 R N 0.796 121.256 120.500 -0.068 0.000 2.073 16 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 16 R C 2.367 178.649 176.300 -0.029 0.000 1.134 16 R CA 1.408 57.479 56.100 -0.049 0.000 0.952 16 R CB -0.431 29.834 30.300 -0.058 0.000 0.850 16 R HN 0.229 nan 8.270 nan 0.000 0.433 17 L N 0.378 121.577 121.223 -0.040 0.000 2.042 17 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 17 L C 2.842 179.691 176.870 -0.034 0.000 1.076 17 L CA 1.253 56.070 54.840 -0.039 0.000 0.749 17 L CB -0.531 41.474 42.059 -0.089 0.000 0.893 17 L HN 0.133 nan 8.230 nan 0.000 0.432 18 R N 0.705 121.179 120.500 -0.044 0.000 2.080 18 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 18 R C 2.214 178.499 176.300 -0.025 0.000 1.137 18 R CA 1.789 57.868 56.100 -0.035 0.000 0.943 18 R CB -0.726 29.551 30.300 -0.039 0.000 0.846 18 R HN 0.459 nan 8.270 nan 0.000 0.431 19 Q N -0.075 119.710 119.800 -0.025 0.000 2.226 19 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 19 Q C 1.715 177.709 176.000 -0.011 0.000 0.975 19 Q CA 1.598 57.389 55.803 -0.019 0.000 0.866 19 Q CB -0.031 28.694 28.738 -0.021 0.000 0.915 19 Q HN 0.516 nan 8.270 nan 0.000 0.440 20 E N -0.523 119.672 120.200 -0.008 0.000 2.427 20 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 20 E C 0.760 177.360 176.600 0.000 0.000 1.028 20 E CA 0.293 56.693 56.400 0.001 0.000 0.864 20 E CB 0.161 29.869 29.700 0.012 0.000 0.813 20 E HN 0.488 nan 8.360 nan 0.000 0.514 21 G N 2.369 111.166 108.800 -0.006 0.000 2.176 21 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 21 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 21 G C -0.068 174.830 174.900 -0.003 0.000 1.024 21 G CA 0.111 45.207 45.100 -0.006 0.000 0.755 21 G HN 0.076 nan 8.290 nan 0.000 0.507 22 K N -0.044 120.355 120.400 -0.003 0.000 2.249 22 K HA 0.339 4.658 4.320 -0.001 0.000 0.280 22 K C 0.642 177.239 176.600 -0.006 0.000 1.033 22 K CA -0.680 55.609 56.287 0.003 0.000 0.946 22 K CB 1.403 33.911 32.500 0.013 0.000 1.005 22 K HN 0.308 nan 8.250 nan 0.000 0.469 23 R N 1.883 122.382 120.500 -0.002 0.000 2.340 23 R HA 0.222 4.562 4.340 -0.001 0.000 0.300 23 R C -0.808 175.488 176.300 -0.007 0.000 1.069 23 R CA -0.372 55.724 56.100 -0.007 0.000 0.984 23 R CB 0.725 31.024 30.300 -0.003 0.000 1.003 23 R HN 0.295 nan 8.270 nan 0.000 0.459 24 V N 3.246 123.149 119.914 -0.019 0.000 2.495 24 V HA 0.603 4.722 4.120 -0.001 0.000 0.298 24 V C -0.364 175.719 176.094 -0.019 0.000 1.031 24 V CA -0.870 61.417 62.300 -0.021 0.000 0.871 24 V CB 1.652 33.446 31.823 -0.048 0.000 0.988 24 V HN 0.919 nan 8.190 nan 0.000 0.432 25 A N 4.689 127.507 122.820 -0.004 0.000 2.331 25 A HA 0.881 5.200 4.320 -0.001 0.000 0.320 25 A C -1.148 176.438 177.584 0.003 0.000 1.138 25 A CA -0.515 51.522 52.037 -0.001 0.000 0.790 25 A CB 1.305 20.310 19.000 0.007 0.000 1.206 25 A HN 0.883 nan 8.150 nan 0.000 0.470 26 L N 3.390 124.614 121.223 0.002 0.000 2.313 26 L HA 0.697 5.037 4.340 -0.001 0.000 0.283 26 L C -1.128 175.720 176.870 -0.037 0.000 1.013 26 L CA -0.239 54.607 54.840 0.010 0.000 0.816 26 L CB 1.839 43.932 42.059 0.056 0.000 1.236 26 L HN 0.345 nan 8.230 nan 0.000 0.419 27 V N 7.064 126.951 119.914 -0.045 0.000 2.275 27 V HA 0.439 4.559 4.120 -0.001 0.000 0.272 27 V C -2.202 173.839 176.094 -0.089 0.000 1.028 27 V CA -1.342 60.894 62.300 -0.107 0.000 0.810 27 V CB 0.916 32.707 31.823 -0.053 0.000 1.043 27 V HN 0.711 nan 8.190 nan 0.000 0.453 28 P HA 0.393 nan 4.420 nan 0.000 0.282 28 P C -0.055 177.225 177.300 -0.034 0.000 1.262 28 P CA 0.228 63.290 63.100 -0.064 0.000 0.773 28 P CB 1.199 32.855 31.700 -0.073 0.000 0.879 29 T N -0.576 113.981 114.554 0.006 0.000 2.669 29 T HA 0.632 4.981 4.350 -0.001 0.000 0.283 29 T C 0.120 174.833 174.700 0.021 0.000 1.019 29 T CA -0.804 61.297 62.100 0.000 0.000 1.039 29 T CB 1.090 69.876 68.868 -0.137 0.000 1.374 29 T HN 0.191 nan 8.240 nan 0.000 0.523 30 M N 1.217 120.820 119.600 0.006 0.000 3.002 30 M HA 0.405 4.884 4.480 -0.001 0.000 0.398 30 M C 0.826 177.140 176.300 0.023 0.000 1.366 30 M CA -0.128 55.184 55.300 0.019 0.000 0.824 30 M CB 0.367 33.003 32.600 0.059 0.000 1.414 30 M HN 1.317 nan 8.290 nan 0.000 0.501 31 G N 1.671 110.431 108.800 -0.067 0.000 2.750 31 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.228 31 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.228 31 G C -0.107 174.747 174.900 -0.077 0.000 1.367 31 G CA -0.230 44.826 45.100 -0.074 0.000 0.871 31 G HN 0.699 nan 8.290 nan 0.000 0.560 32 N N -1.668 117.004 118.700 -0.046 0.000 2.681 32 N HA -0.136 4.603 4.740 -0.001 0.000 0.259 32 N C 0.143 175.632 175.510 -0.034 0.000 1.066 32 N CA 1.288 54.329 53.050 -0.014 0.000 0.717 32 N CB -1.109 37.400 38.487 0.036 0.000 0.885 32 N HN 0.822 nan 8.380 nan 0.000 0.547 33 L N 1.052 122.211 121.223 -0.106 0.000 2.305 33 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 33 L C 1.133 178.039 176.870 0.060 0.000 1.085 33 L CA -0.601 54.128 54.840 -0.184 0.000 0.813 33 L CB 0.707 42.633 42.059 -0.223 0.000 1.157 33 L HN 0.503 nan 8.230 nan 0.000 0.436 34 H N -0.823 118.442 119.070 0.326 0.000 3.024 34 H HA 0.378 4.933 4.556 -0.001 0.000 0.305 34 H C -0.071 175.337 175.328 0.133 0.000 1.506 34 H CA -1.012 55.136 56.048 0.167 0.000 1.324 34 H CB 0.366 30.197 29.762 0.114 0.000 1.925 34 H HN 0.353 nan 8.280 nan 0.000 0.661 35 D N -0.111 120.501 120.400 0.353 0.000 2.182 35 D HA -0.073 4.567 4.640 -0.001 0.000 0.201 35 D C 2.288 178.707 176.300 0.199 0.000 0.986 35 D CA 1.816 55.938 54.000 0.203 0.000 0.847 35 D CB -0.798 40.071 40.800 0.115 0.000 0.942 35 D HN 0.782 nan 8.370 nan 0.000 0.467 36 G N -0.002 109.029 108.800 0.385 0.000 2.476 36 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 36 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 36 G C 1.258 176.116 174.900 -0.070 0.000 1.164 36 G CA 1.130 46.309 45.100 0.133 0.000 0.768 36 G HN 0.391 nan 8.290 nan 0.000 0.560 37 H N -0.481 118.528 119.070 -0.102 0.000 2.389 37 H HA 0.047 4.603 4.556 -0.001 0.000 0.299 37 H C 2.767 178.068 175.328 -0.045 0.000 1.081 37 H CA 1.393 57.371 56.048 -0.116 0.000 1.345 37 H CB -0.027 29.612 29.762 -0.205 0.000 1.393 37 H HN 0.155 nan 8.280 nan 0.000 0.520 38 M N 0.709 120.365 119.600 0.093 0.000 2.149 38 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 38 M C 2.203 178.529 176.300 0.044 0.000 1.064 38 M CA 1.392 56.728 55.300 0.060 0.000 1.102 38 M CB -0.725 31.909 32.600 0.056 0.000 1.369 38 M HN 0.225 nan 8.290 nan 0.000 0.408 39 K N 0.798 121.223 120.400 0.041 0.000 2.032 39 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 39 K C 1.997 178.615 176.600 0.029 0.000 1.048 39 K CA 1.285 57.590 56.287 0.031 0.000 0.927 39 K CB -0.181 32.336 32.500 0.028 0.000 0.712 39 K HN 0.270 nan 8.250 nan 0.000 0.441 40 L N 0.492 121.732 121.223 0.029 0.000 2.013 40 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 40 L C 2.424 179.306 176.870 0.021 0.000 1.073 40 L CA 1.217 56.072 54.840 0.024 0.000 0.753 40 L CB -0.671 41.402 42.059 0.022 0.000 0.890 40 L HN 0.073 nan 8.230 nan 0.000 0.432 41 V N -0.067 119.863 119.914 0.027 0.000 2.255 41 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 41 V C 2.213 178.319 176.094 0.020 0.000 1.051 41 V CA 2.088 64.400 62.300 0.021 0.000 1.018 41 V CB -0.617 31.219 31.823 0.022 0.000 0.641 41 V HN 0.448 nan 8.190 nan 0.000 0.445 42 D N -0.318 120.095 120.400 0.021 0.000 2.133 42 D HA -0.220 4.420 4.640 -0.001 0.000 0.195 42 D C 2.172 178.484 176.300 0.020 0.000 0.997 42 D CA 1.608 55.619 54.000 0.019 0.000 0.840 42 D CB -0.209 40.602 40.800 0.020 0.000 0.947 42 D HN 0.470 nan 8.370 nan 0.000 0.452 43 E N 0.539 120.752 120.200 0.022 0.000 2.072 43 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 43 E C 1.934 178.548 176.600 0.022 0.000 0.985 43 E CA 1.196 57.611 56.400 0.024 0.000 0.801 43 E CB -0.321 29.398 29.700 0.030 0.000 0.750 43 E HN 0.194 nan 8.360 nan 0.000 0.452 44 A N 1.272 124.103 122.820 0.019 0.000 1.851 44 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 44 A C 1.987 179.583 177.584 0.018 0.000 1.195 44 A CA 1.923 53.969 52.037 0.016 0.000 0.622 44 A CB -0.557 18.451 19.000 0.012 0.000 0.831 44 A HN 0.122 nan 8.150 nan 0.000 0.444 45 K N -0.234 120.178 120.400 0.019 0.000 2.228 45 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 45 K C 1.968 178.579 176.600 0.017 0.000 1.045 45 K CA 1.288 57.587 56.287 0.019 0.000 0.931 45 K CB -0.446 32.064 32.500 0.016 0.000 0.727 45 K HN 0.520 nan 8.250 nan 0.000 0.458 46 A N 1.053 123.883 122.820 0.017 0.000 2.132 46 A HA -0.042 4.277 4.320 -0.001 0.000 0.213 46 A C 1.664 179.258 177.584 0.016 0.000 1.154 46 A CA 0.435 52.482 52.037 0.017 0.000 0.753 46 A CB 0.049 19.059 19.000 0.018 0.000 0.826 46 A HN 0.251 nan 8.150 nan 0.000 0.469 47 R N -1.158 119.352 120.500 0.017 0.000 2.437 47 R HA 0.551 4.890 4.340 -0.001 0.000 0.257 47 R C 0.123 176.430 176.300 0.012 0.000 0.927 47 R CA 0.611 56.721 56.100 0.015 0.000 1.078 47 R CB 0.489 30.800 30.300 0.018 0.000 1.161 47 R HN 0.350 nan 8.270 nan 0.000 0.529 48 A N 0.295 123.123 122.820 0.014 0.000 2.594 48 A HA 0.338 4.658 4.320 -0.001 0.000 0.291 48 A C -0.602 176.993 177.584 0.019 0.000 1.105 48 A CA -0.769 51.276 52.037 0.013 0.000 0.694 48 A CB 1.433 20.440 19.000 0.012 0.000 1.291 48 A HN -0.049 nan 8.150 nan 0.000 0.410 49 D N -0.543 119.869 120.400 0.020 0.000 2.234 49 D HA 0.110 4.749 4.640 -0.001 0.000 0.205 49 D C 0.002 176.328 176.300 0.044 0.000 0.962 49 D CA 1.565 55.581 54.000 0.028 0.000 0.855 49 D CB 0.480 41.297 40.800 0.027 0.000 0.951 49 D HN 0.177 nan 8.370 nan 0.000 0.500 50 V N 1.100 121.043 119.914 0.048 0.000 2.733 50 V HA 0.214 4.334 4.120 -0.001 0.000 0.306 50 V C -0.397 175.741 176.094 0.073 0.000 1.084 50 V CA -0.804 61.546 62.300 0.083 0.000 0.905 50 V CB 2.941 34.828 31.823 0.107 0.000 1.010 50 V HN -0.281 nan 8.190 nan 0.000 0.424 51 V N 5.813 125.782 119.914 0.091 0.000 2.435 51 V HA 0.569 4.688 4.120 -0.001 0.000 0.290 51 V C -0.269 175.893 176.094 0.113 0.000 1.030 51 V CA -0.474 61.869 62.300 0.071 0.000 0.881 51 V CB 1.842 33.693 31.823 0.046 0.000 0.983 51 V HN 0.656 nan 8.190 nan 0.000 0.445 52 I N 4.621 125.239 120.570 0.082 0.000 2.410 52 I HA 0.412 4.582 4.170 -0.001 0.000 0.286 52 I C -0.705 175.455 176.117 0.072 0.000 1.009 52 I CA -0.701 60.660 61.300 0.101 0.000 1.111 52 I CB 2.053 40.081 38.000 0.047 0.000 1.262 52 I HN 0.276 nan 8.210 nan 0.000 0.443 53 V N 5.473 125.436 119.914 0.081 0.000 2.370 53 V HA 0.265 4.384 4.120 -0.001 0.000 0.279 53 V C 0.400 176.549 176.094 0.092 0.000 1.029 53 V CA -0.386 61.946 62.300 0.054 0.000 0.870 53 V CB 1.838 33.672 31.823 0.018 0.000 0.984 53 V HN 0.863 nan 8.190 nan 0.000 0.451 54 S N 6.504 122.261 115.700 0.096 0.000 2.525 54 S HA 0.708 5.178 4.470 -0.001 0.000 0.278 54 S C -0.653 173.982 174.600 0.059 0.000 1.234 54 S CA -0.590 57.697 58.200 0.145 0.000 1.058 54 S CB 0.976 64.307 63.200 0.218 0.000 0.983 54 S HN 0.524 nan 8.310 nan 0.000 0.495 55 I N 3.841 124.426 120.570 0.024 0.000 2.466 55 I HA 0.438 4.607 4.170 -0.001 0.000 0.279 55 I C -1.361 174.780 176.117 0.041 0.000 1.033 55 I CA -0.425 60.875 61.300 0.001 0.000 1.123 55 I CB 0.980 38.959 38.000 -0.035 0.000 1.237 55 I HN 0.731 nan 8.210 nan 0.000 0.460 56 F N 7.173 127.059 119.950 -0.107 0.000 2.653 56 F HA 0.482 5.009 4.527 -0.001 0.000 0.327 56 F C -0.966 174.783 175.800 -0.085 0.000 1.195 56 F CA -0.718 57.204 58.000 -0.129 0.000 0.993 56 F CB 1.326 40.231 39.000 -0.158 0.000 1.259 56 F HN -0.017 nan 8.300 nan 0.000 0.478 57 V N 4.661 124.098 119.914 -0.795 0.000 2.455 57 V HA 0.227 4.347 4.120 -0.001 0.000 0.273 57 V C -0.122 175.235 176.094 -1.227 0.000 1.045 57 V CA -0.530 61.328 62.300 -0.737 0.000 0.976 57 V CB 0.848 32.332 31.823 -0.564 0.000 0.993 57 V HN 0.709 nan 8.190 nan 0.000 0.475 58 N N 7.669 125.936 118.700 -0.722 0.000 2.527 58 N HA 0.354 5.094 4.740 -0.001 0.000 0.236 58 N C -1.218 174.013 175.510 -0.465 0.000 0.999 58 N CA -2.257 50.558 53.050 -0.392 0.000 0.935 58 N CB 1.760 40.311 38.487 0.108 0.000 1.132 58 N HN 0.253 nan 8.380 nan 0.000 0.511 59 P HA -0.238 nan 4.420 nan 0.000 0.215 59 P C 1.556 178.691 177.300 -0.275 0.000 1.157 59 P CA 1.388 64.150 63.100 -0.563 0.000 0.874 59 P CB 0.201 31.688 31.700 -0.355 0.000 0.790 60 M N -0.522 118.971 119.600 -0.178 0.000 2.331 60 M HA -0.210 4.269 4.480 -0.001 0.000 0.260 60 M C 2.065 178.359 176.300 -0.011 0.000 1.072 60 M CA 1.894 57.121 55.300 -0.122 0.000 1.065 60 M CB -0.490 32.061 32.600 -0.082 0.000 1.392 60 M HN 0.118 nan 8.290 nan 0.000 0.427 61 Q N -1.180 118.657 119.800 0.062 0.000 2.194 61 Q HA 0.115 4.455 4.340 -0.001 0.000 0.214 61 Q C -0.560 175.682 176.000 0.403 0.000 0.838 61 Q CA -0.284 55.618 55.803 0.165 0.000 0.972 61 Q CB 0.325 29.116 28.738 0.089 0.000 1.131 61 Q HN 0.117 nan 8.270 nan 0.000 0.498 62 F N 2.508 122.431 119.950 -0.044 0.000 2.412 62 F HA 0.183 4.710 4.527 -0.001 0.000 0.348 62 F C 1.042 176.809 175.800 -0.054 0.000 1.102 62 F CA -1.269 56.693 58.000 -0.064 0.000 1.196 62 F CB 1.030 39.967 39.000 -0.105 0.000 1.144 62 F HN 0.043 nan 8.300 nan 0.000 0.541 63 D N 1.390 121.826 120.400 0.061 0.000 2.178 63 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 63 D C 0.930 177.247 176.300 0.028 0.000 0.974 63 D CA 1.170 55.175 54.000 0.010 0.000 0.841 63 D CB 0.170 40.936 40.800 -0.057 0.000 0.953 63 D HN 0.349 nan 8.370 nan 0.000 0.478 64 R N 0.516 121.052 120.500 0.060 0.000 2.443 64 R HA 0.215 4.554 4.340 -0.001 0.000 0.287 64 R C -2.213 174.169 176.300 0.136 0.000 1.425 64 R CA -1.256 54.882 56.100 0.064 0.000 1.300 64 R CB 1.595 31.912 30.300 0.029 0.000 1.129 64 R HN -0.182 nan 8.270 nan 0.000 0.577 65 P HA 0.034 nan 4.420 nan 0.000 0.249 65 P C -0.093 177.211 177.300 0.007 0.000 1.229 65 P CA 0.393 63.523 63.100 0.050 0.000 0.788 65 P CB 0.474 32.147 31.700 -0.044 0.000 1.072 66 D N -0.348 120.070 120.400 0.030 0.000 2.224 66 D HA -0.103 4.537 4.640 -0.001 0.000 0.205 66 D C 1.006 177.332 176.300 0.044 0.000 0.965 66 D CA 0.999 55.011 54.000 0.019 0.000 0.852 66 D CB -0.337 40.474 40.800 0.018 0.000 0.947 66 D HN 0.172 nan 8.370 nan 0.000 0.494 67 D N 0.492 120.947 120.400 0.092 0.000 2.348 67 D HA -0.067 4.573 4.640 -0.001 0.000 0.216 67 D C 2.179 178.575 176.300 0.160 0.000 0.970 67 D CA -0.026 54.048 54.000 0.123 0.000 0.889 67 D CB -0.126 40.758 40.800 0.140 0.000 0.912 67 D HN 0.202 nan 8.370 nan 0.000 0.524 68 L N 0.761 122.049 121.223 0.107 0.000 2.043 68 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 68 L C 2.241 179.151 176.870 0.066 0.000 1.075 68 L CA 1.448 56.302 54.840 0.023 0.000 0.752 68 L CB -0.642 41.262 42.059 -0.260 0.000 0.891 68 L HN 0.019 nan 8.230 nan 0.000 0.432 69 V N 0.361 120.296 119.914 0.035 0.000 2.439 69 V HA -0.305 3.815 4.120 -0.001 0.000 0.253 69 V C 2.453 178.591 176.094 0.072 0.000 1.074 69 V CA 2.288 64.611 62.300 0.040 0.000 1.076 69 V CB -0.701 31.137 31.823 0.024 0.000 0.664 69 V HN 0.661 nan 8.190 nan 0.000 0.461 70 R N -1.380 119.182 120.500 0.102 0.000 2.300 70 R HA 0.119 4.458 4.340 -0.001 0.000 0.199 70 R C 0.406 176.786 176.300 0.133 0.000 0.920 70 R CA -0.255 55.901 56.100 0.094 0.000 1.046 70 R CB -0.535 29.809 30.300 0.073 0.000 0.984 70 R HN 0.638 nan 8.270 nan 0.000 0.493 71 Y N 3.499 123.828 120.300 0.049 0.000 2.712 71 Y HA 0.022 4.572 4.550 -0.001 0.000 0.333 71 Y C -1.952 173.962 175.900 0.024 0.000 1.225 71 Y CA -2.171 55.965 58.100 0.060 0.000 1.499 71 Y CB 0.356 38.886 38.460 0.116 0.000 1.288 71 Y HN -0.048 nan 8.280 nan 0.000 0.575 72 P HA 0.169 nan 4.420 nan 0.000 0.271 72 P C -1.032 176.148 177.300 -0.199 0.000 1.220 72 P CA 0.286 63.221 63.100 -0.276 0.000 0.768 72 P CB 0.521 32.013 31.700 -0.348 0.000 0.848 73 R N 1.824 122.280 120.500 -0.073 0.000 2.637 73 R HA 0.523 4.862 4.340 -0.001 0.000 0.291 73 R C -0.006 176.275 176.300 -0.032 0.000 0.963 73 R CA -0.466 55.619 56.100 -0.024 0.000 0.901 73 R CB 1.455 31.760 30.300 0.009 0.000 1.160 73 R HN 0.372 nan 8.270 nan 0.000 0.457 74 T N 0.459 114.998 114.554 -0.024 0.000 3.337 74 T HA 0.030 4.379 4.350 -0.001 0.000 0.299 74 T C 1.172 175.858 174.700 -0.022 0.000 0.998 74 T CA -0.378 61.708 62.100 -0.025 0.000 0.948 74 T CB 0.182 69.034 68.868 -0.026 0.000 1.170 74 T HN 0.283 nan 8.240 nan 0.000 0.508 75 L N 1.893 123.104 121.223 -0.019 0.000 2.051 75 L HA -0.156 4.184 4.340 -0.001 0.000 0.214 75 L C 2.503 179.359 176.870 -0.022 0.000 1.076 75 L CA 2.113 56.939 54.840 -0.022 0.000 0.758 75 L CB -0.531 41.516 42.059 -0.020 0.000 0.890 75 L HN 0.376 nan 8.230 nan 0.000 0.433 76 Q N -0.819 118.970 119.800 -0.018 0.000 2.050 76 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 76 Q C 2.060 178.050 176.000 -0.016 0.000 0.980 76 Q CA 2.112 57.906 55.803 -0.016 0.000 0.840 76 Q CB -0.061 28.669 28.738 -0.013 0.000 0.898 76 Q HN 0.646 nan 8.270 nan 0.000 0.424 77 E N 0.444 120.635 120.200 -0.015 0.000 2.110 77 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 77 E C 1.702 178.292 176.600 -0.017 0.000 0.988 77 E CA 1.306 57.698 56.400 -0.012 0.000 0.804 77 E CB 0.021 29.716 29.700 -0.008 0.000 0.745 77 E HN 0.394 nan 8.360 nan 0.000 0.458 78 D N 0.026 120.410 120.400 -0.026 0.000 2.104 78 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 78 D C 1.892 178.171 176.300 -0.035 0.000 0.994 78 D CA 1.002 54.977 54.000 -0.041 0.000 0.830 78 D CB -0.492 40.276 40.800 -0.054 0.000 0.959 78 D HN 0.243 nan 8.370 nan 0.000 0.452 79 C N 0.485 119.768 119.300 -0.028 0.000 2.435 79 C HA -0.041 4.419 4.460 -0.001 0.000 0.279 79 C C 2.600 177.577 174.990 -0.022 0.000 1.321 79 C CA 0.088 59.091 59.018 -0.025 0.000 1.752 79 C CB -0.608 27.118 27.740 -0.023 0.000 1.959 79 C HN 0.302 nan 8.230 nan 0.000 0.500 80 E N 1.602 121.791 120.200 -0.018 0.000 2.033 80 E HA -0.196 4.153 4.350 -0.001 0.000 0.199 80 E C 2.169 178.762 176.600 -0.011 0.000 1.011 80 E CA 1.566 57.958 56.400 -0.013 0.000 0.815 80 E CB -0.126 29.569 29.700 -0.009 0.000 0.755 80 E HN 0.571 nan 8.360 nan 0.000 0.451 81 K N 0.031 120.426 120.400 -0.008 0.000 2.103 81 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 81 K C 2.321 178.918 176.600 -0.006 0.000 1.048 81 K CA 1.273 57.559 56.287 -0.002 0.000 0.930 81 K CB -0.316 32.187 32.500 0.004 0.000 0.716 81 K HN 0.192 nan 8.250 nan 0.000 0.444 82 L N 1.249 122.464 121.223 -0.014 0.000 2.093 82 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 82 L C 2.404 179.263 176.870 -0.018 0.000 1.085 82 L CA 0.875 55.706 54.840 -0.015 0.000 0.755 82 L CB -0.512 41.534 42.059 -0.021 0.000 0.904 82 L HN 0.241 nan 8.230 nan 0.000 0.435 83 N N 0.713 119.400 118.700 -0.022 0.000 2.120 83 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 83 N C 1.623 177.121 175.510 -0.020 0.000 1.024 83 N CA 1.347 54.381 53.050 -0.027 0.000 0.852 83 N CB 0.073 38.543 38.487 -0.027 0.000 1.003 83 N HN -0.005 nan 8.380 nan 0.000 0.424 84 K N -0.120 120.272 120.400 -0.013 0.000 2.515 84 K HA 0.043 4.362 4.320 -0.001 0.000 0.196 84 K C 1.217 177.814 176.600 -0.006 0.000 1.038 84 K CA 0.457 56.739 56.287 -0.008 0.000 0.967 84 K CB 0.071 32.568 32.500 -0.004 0.000 0.780 84 K HN 0.056 nan 8.250 nan 0.000 0.483 85 R N 0.395 120.891 120.500 -0.006 0.000 2.468 85 R HA 0.115 4.454 4.340 -0.001 0.000 0.280 85 R C -0.639 175.657 176.300 -0.005 0.000 0.963 85 R CA 0.063 56.162 56.100 -0.001 0.000 1.083 85 R CB 0.253 30.555 30.300 0.004 0.000 1.200 85 R HN -0.174 nan 8.270 nan 0.000 0.541 86 K N -1.036 119.355 120.400 -0.014 0.000 3.096 86 K HA -0.133 4.187 4.320 -0.001 0.000 0.266 86 K C -0.842 175.745 176.600 -0.021 0.000 1.043 86 K CA 0.541 56.816 56.287 -0.020 0.000 0.758 86 K CB -2.894 29.598 32.500 -0.012 0.000 1.260 86 K HN 0.083 nan 8.250 nan 0.000 0.481 87 V N 1.347 121.246 119.914 -0.025 0.000 2.614 87 V HA 0.003 4.122 4.120 -0.001 0.000 0.291 87 V C 1.758 177.812 176.094 -0.067 0.000 1.049 87 V CA -0.015 62.272 62.300 -0.022 0.000 1.038 87 V CB 1.133 32.950 31.823 -0.011 0.000 0.980 87 V HN 0.293 nan 8.190 nan 0.000 0.481 88 D N 2.772 123.140 120.400 -0.054 0.000 2.120 88 D HA -0.010 4.629 4.640 -0.001 0.000 0.202 88 D C -0.274 175.723 176.300 -0.505 0.000 0.972 88 D CA 1.707 55.580 54.000 -0.212 0.000 0.837 88 D CB 0.278 41.077 40.800 -0.001 0.000 0.989 88 D HN 0.573 nan 8.370 nan 0.000 0.469 89 Y N -0.191 120.090 120.300 -0.032 0.000 2.442 89 Y HA 0.412 4.962 4.550 -0.001 0.000 0.344 89 Y C -0.363 175.535 175.900 -0.004 0.000 0.976 89 Y CA -0.910 57.166 58.100 -0.040 0.000 1.040 89 Y CB 2.442 40.864 38.460 -0.063 0.000 1.228 89 Y HN -0.377 nan 8.280 nan 0.000 0.451 90 V N 4.268 124.261 119.914 0.131 0.000 2.448 90 V HA 0.310 4.429 4.120 -0.001 0.000 0.295 90 V C -1.162 175.048 176.094 0.193 0.000 1.025 90 V CA -0.813 61.559 62.300 0.119 0.000 0.859 90 V CB 1.497 33.346 31.823 0.042 0.000 0.988 90 V HN 0.569 nan 8.190 nan 0.000 0.431 91 F N 5.447 125.410 119.950 0.023 0.000 2.361 91 F HA 0.757 5.284 4.527 -0.001 0.000 0.364 91 F C 0.227 176.036 175.800 0.016 0.000 1.117 91 F CA -1.175 56.830 58.000 0.009 0.000 1.071 91 F CB 1.109 40.103 39.000 -0.010 0.000 1.188 91 F HN 0.481 nan 8.300 nan 0.000 0.464 92 A N 8.692 131.252 122.820 -0.435 0.000 2.893 92 A HA 0.532 4.852 4.320 -0.001 0.000 0.333 92 A C -2.926 174.395 177.584 -0.439 0.000 1.152 92 A CA -1.283 50.528 52.037 -0.376 0.000 0.782 92 A CB -0.105 18.811 19.000 -0.141 0.000 1.108 92 A HN 0.457 nan 8.150 nan 0.000 0.469 93 P HA 0.483 nan 4.420 nan 0.000 0.281 93 P C 0.014 177.251 177.300 -0.105 0.000 1.249 93 P CA -0.057 62.783 63.100 -0.433 0.000 0.810 93 P CB 1.530 32.848 31.700 -0.637 0.000 1.008 94 A N 2.168 124.959 122.820 -0.047 0.000 2.302 94 A HA 0.286 4.605 4.320 -0.001 0.000 0.285 94 A C 1.621 179.272 177.584 0.111 0.000 1.105 94 A CA -0.568 51.488 52.037 0.033 0.000 0.816 94 A CB -0.155 18.848 19.000 0.004 0.000 1.067 94 A HN 0.369 nan 8.150 nan 0.000 0.489 95 V N 1.742 121.756 119.914 0.167 0.000 2.313 95 V HA -0.315 3.804 4.120 -0.001 0.000 0.253 95 V C 2.391 178.574 176.094 0.148 0.000 1.070 95 V CA 2.543 64.984 62.300 0.235 0.000 1.057 95 V CB -1.197 30.691 31.823 0.107 0.000 0.653 95 V HN 0.972 nan 8.190 nan 0.000 0.450 96 E N 0.555 120.794 120.200 0.064 0.000 2.274 96 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 96 E C 1.966 178.554 176.600 -0.019 0.000 0.996 96 E CA 1.280 57.692 56.400 0.021 0.000 0.840 96 E CB -0.186 29.512 29.700 -0.002 0.000 0.772 96 E HN 0.696 nan 8.360 nan 0.000 0.491 97 E N 1.005 121.188 120.200 -0.029 0.000 2.072 97 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 97 E C 1.980 178.511 176.600 -0.115 0.000 0.982 97 E CA 0.746 57.110 56.400 -0.060 0.000 0.803 97 E CB 0.016 29.683 29.700 -0.055 0.000 0.755 97 E HN 0.136 nan 8.360 nan 0.000 0.453 98 I N -0.267 120.181 120.570 -0.204 0.000 2.277 98 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 98 I C 0.483 176.335 176.117 -0.441 0.000 1.094 98 I CA 1.162 62.189 61.300 -0.455 0.000 1.393 98 I CB -0.556 36.893 38.000 -0.918 0.000 1.078 98 I HN 0.103 nan 8.210 nan 0.000 0.417 99 Y N 2.090 122.380 120.300 -0.015 0.000 2.902 99 Y HA 0.260 4.809 4.550 -0.001 0.000 0.353 99 Y C -1.305 174.576 175.900 -0.033 0.000 1.116 99 Y CA -1.833 56.270 58.100 0.006 0.000 1.222 99 Y CB 0.063 38.548 38.460 0.042 0.000 1.302 99 Y HN 0.090 nan 8.280 nan 0.000 0.590 100 P HA -0.199 nan 4.420 nan 0.000 0.218 100 P C 0.140 177.238 177.300 -0.336 0.000 1.146 100 P CA 1.844 64.821 63.100 -0.206 0.000 0.813 100 P CB 0.241 31.744 31.700 -0.330 0.000 0.778 101 H N -1.783 117.344 119.070 0.094 0.000 2.649 101 H HA 0.446 5.001 4.556 -0.001 0.000 0.258 101 H C 1.020 176.381 175.328 0.055 0.000 1.165 101 H CA 0.139 56.225 56.048 0.064 0.000 1.006 101 H CB 0.363 30.157 29.762 0.053 0.000 1.743 101 H HN 0.155 nan 8.280 nan 0.000 0.609 102 G N 0.661 109.544 108.800 0.139 0.000 2.855 102 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.352 102 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.352 102 G C 0.311 175.197 174.900 -0.022 0.000 1.415 102 G CA -0.351 44.775 45.100 0.043 0.000 0.871 102 G HN 0.288 nan 8.290 nan 0.000 0.543 103 L N 0.506 121.655 121.223 -0.124 0.000 2.660 103 L HA 0.149 4.489 4.340 -0.001 0.000 0.238 103 L C 2.281 179.114 176.870 -0.062 0.000 1.161 103 L CA 0.481 55.215 54.840 -0.177 0.000 0.937 103 L CB -0.461 41.452 42.059 -0.244 0.000 1.122 103 L HN 0.729 nan 8.230 nan 0.000 0.435 104 E N 1.161 121.354 120.200 -0.012 0.000 2.031 104 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 104 E C 1.626 178.239 176.600 0.022 0.000 0.994 104 E CA 1.256 57.660 56.400 0.006 0.000 0.800 104 E CB -0.001 29.711 29.700 0.020 0.000 0.752 104 E HN 0.490 nan 8.360 nan 0.000 0.447 105 G N 0.813 109.638 108.800 0.041 0.000 4.250 105 G HA2 0.052 4.011 3.960 -0.001 0.000 0.295 105 G HA3 0.052 4.011 3.960 -0.001 0.000 0.295 105 G C -0.389 174.562 174.900 0.086 0.000 1.081 105 G CA -0.440 44.694 45.100 0.057 0.000 0.854 105 G HN -0.057 nan 8.290 nan 0.000 0.524 106 Q N 1.425 121.285 119.800 0.099 0.000 2.296 106 Q HA 0.346 4.685 4.340 -0.001 0.000 0.263 106 Q C 0.336 176.447 176.000 0.185 0.000 1.026 106 Q CA -0.009 55.876 55.803 0.136 0.000 0.912 106 Q CB 0.195 29.002 28.738 0.116 0.000 1.198 106 Q HN 0.066 nan 8.270 nan 0.000 0.407 107 T N 5.884 120.516 114.554 0.130 0.000 2.905 107 T HA 0.139 4.488 4.350 -0.001 0.000 0.299 107 T C -0.522 174.252 174.700 0.124 0.000 1.024 107 T CA 0.501 62.639 62.100 0.063 0.000 1.151 107 T CB -0.389 68.485 68.868 0.010 0.000 0.987 107 T HN 0.529 nan 8.240 nan 0.000 0.535 108 Y N 0.352 120.683 120.300 0.052 0.000 2.524 108 Y HA 0.777 5.326 4.550 -0.001 0.000 0.344 108 Y C -0.885 175.048 175.900 0.054 0.000 1.012 108 Y CA -1.707 56.427 58.100 0.055 0.000 1.068 108 Y CB 0.878 39.364 38.460 0.045 0.000 1.249 108 Y HN 0.268 nan 8.280 nan 0.000 0.468 109 V N 2.765 122.811 119.914 0.221 0.000 2.435 109 V HA 0.375 4.495 4.120 -0.001 0.000 0.290 109 V C -1.022 175.210 176.094 0.230 0.000 1.030 109 V CA -0.383 62.012 62.300 0.158 0.000 0.881 109 V CB 1.319 33.219 31.823 0.128 0.000 0.983 109 V HN 0.854 nan 8.190 nan 0.000 0.445 110 D N 2.998 123.523 120.400 0.208 0.000 2.896 110 D HA 0.452 5.091 4.640 -0.001 0.000 0.241 110 D C -1.181 175.189 176.300 0.117 0.000 1.188 110 D CA -0.249 53.872 54.000 0.203 0.000 0.879 110 D CB 2.532 43.522 40.800 0.317 0.000 1.553 110 D HN 0.246 nan 8.370 nan 0.000 0.515 111 V N 6.041 126.003 119.914 0.081 0.000 2.311 111 V HA 0.366 4.485 4.120 -0.001 0.000 0.275 111 V C -1.908 174.204 176.094 0.029 0.000 1.022 111 V CA -1.336 60.989 62.300 0.041 0.000 0.830 111 V CB 1.275 33.102 31.823 0.005 0.000 1.012 111 V HN 0.443 nan 8.190 nan 0.000 0.452 112 P HA 0.306 nan 4.420 nan 0.000 0.271 112 P C 0.910 178.216 177.300 0.009 0.000 1.218 112 P CA 1.097 64.215 63.100 0.029 0.000 0.780 112 P CB 1.402 33.121 31.700 0.033 0.000 0.901 113 G N 1.771 110.576 108.800 0.009 0.000 5.426 113 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.297 113 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.297 113 G C 1.175 176.058 174.900 -0.028 0.000 1.422 113 G CA 0.326 45.424 45.100 -0.002 0.000 0.938 113 G HN 0.475 nan 8.290 nan 0.000 0.754 114 L N 2.156 123.343 121.223 -0.059 0.000 2.129 114 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 114 L C 3.204 179.940 176.870 -0.224 0.000 1.087 114 L CA 2.537 57.296 54.840 -0.136 0.000 0.757 114 L CB -0.474 41.493 42.059 -0.153 0.000 0.896 114 L HN 0.704 nan 8.230 nan 0.000 0.434 115 S N -2.023 113.607 115.700 -0.117 0.000 2.446 115 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 115 S C 1.825 176.499 174.600 0.123 0.000 1.016 115 S CA 0.845 59.024 58.200 -0.035 0.000 0.943 115 S CB -0.304 62.941 63.200 0.076 0.000 0.786 115 S HN 0.537 nan 8.310 nan 0.000 0.508 116 T N 0.115 114.709 114.554 0.067 0.000 3.014 116 T HA 0.358 4.707 4.350 -0.001 0.000 0.250 116 T C 0.868 175.617 174.700 0.081 0.000 1.060 116 T CA -0.121 62.034 62.100 0.092 0.000 1.040 116 T CB -0.496 68.408 68.868 0.060 0.000 0.971 116 T HN 0.622 nan 8.240 nan 0.000 0.497 117 M N 1.772 121.398 119.600 0.045 0.000 2.228 117 M HA 0.484 4.964 4.480 -0.001 0.000 0.326 117 M C 0.330 176.675 176.300 0.074 0.000 1.122 117 M CA -0.621 54.705 55.300 0.044 0.000 1.161 117 M CB 0.546 33.157 32.600 0.018 0.000 1.437 117 M HN 0.149 nan 8.290 nan 0.000 0.465 118 L N -1.710 119.562 121.223 0.080 0.000 6.223 118 L HA -0.394 3.946 4.340 -0.001 0.000 0.053 118 L C 1.682 178.630 176.870 0.131 0.000 2.244 118 L CA 1.528 56.430 54.840 0.104 0.000 1.647 118 L CB -1.636 40.495 42.059 0.121 0.000 2.769 118 L HN 0.966 nan 8.230 nan 0.000 1.016 119 E N 0.311 120.613 120.200 0.171 0.000 2.097 119 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 119 E C 1.748 178.473 176.600 0.208 0.000 1.000 119 E CA 1.787 58.296 56.400 0.181 0.000 0.804 119 E CB -0.373 29.465 29.700 0.229 0.000 0.740 119 E HN 0.667 nan 8.360 nan 0.000 0.454 120 G N -0.290 108.757 108.800 0.412 0.000 2.625 120 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.214 120 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.214 120 G C 1.476 176.481 174.900 0.174 0.000 1.132 120 G CA 0.563 45.887 45.100 0.374 0.000 0.782 120 G HN 0.395 nan 8.290 nan 0.000 0.538 121 A N 1.211 124.107 122.820 0.127 0.000 1.948 121 A HA -0.049 4.270 4.320 -0.001 0.000 0.220 121 A C 2.505 180.117 177.584 0.047 0.000 1.177 121 A CA 2.342 54.425 52.037 0.076 0.000 0.636 121 A CB -0.360 18.677 19.000 0.063 0.000 0.815 121 A HN 0.656 nan 8.150 nan 0.000 0.449 122 S N -1.683 114.035 115.700 0.030 0.000 2.539 122 S HA 0.277 4.747 4.470 -0.001 0.000 0.221 122 S C 0.594 175.177 174.600 -0.028 0.000 0.987 122 S CA -0.498 57.701 58.200 -0.002 0.000 0.929 122 S CB 0.199 63.391 63.200 -0.012 0.000 0.832 122 S HN 0.544 nan 8.310 nan 0.000 0.492 123 R N 2.400 122.885 120.500 -0.025 0.000 2.681 123 R HA 0.303 4.642 4.340 -0.001 0.000 0.277 123 R C -3.068 173.235 176.300 0.005 0.000 1.563 123 R CA -1.668 54.397 56.100 -0.059 0.000 1.673 123 R CB 0.413 30.596 30.300 -0.194 0.000 1.258 123 R HN 0.229 nan 8.270 nan 0.000 0.650 124 P HA -0.080 nan 4.420 nan 0.000 0.260 124 P C 0.831 178.135 177.300 0.006 0.000 1.185 124 P CA 1.359 64.467 63.100 0.014 0.000 0.763 124 P CB 0.955 32.653 31.700 -0.002 0.000 0.776 125 G N 2.708 111.513 108.800 0.009 0.000 2.254 125 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.225 125 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.225 125 G C 0.989 175.892 174.900 0.005 0.000 1.003 125 G CA 0.571 45.656 45.100 -0.024 0.000 0.622 125 G HN 0.659 nan 8.290 nan 0.000 0.507 126 H N 0.088 119.106 119.070 -0.088 0.000 2.270 126 H HA 0.137 4.692 4.556 -0.001 0.000 0.299 126 H C 2.306 177.546 175.328 -0.146 0.000 1.077 126 H CA 2.391 58.334 56.048 -0.175 0.000 1.294 126 H CB -0.527 29.024 29.762 -0.351 0.000 1.371 126 H HN 0.441 nan 8.280 nan 0.000 0.491 127 F N 0.271 120.104 119.950 -0.196 0.000 2.234 127 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 127 F C 2.950 178.671 175.800 -0.132 0.000 1.087 127 F CA 0.916 58.773 58.000 -0.238 0.000 1.340 127 F CB -0.172 38.778 39.000 -0.082 0.000 1.031 127 F HN 0.140 nan 8.300 nan 0.000 0.500 128 R N 0.804 121.361 120.500 0.094 0.000 2.096 128 R HA -0.184 4.156 4.340 -0.001 0.000 0.240 128 R C 2.369 178.692 176.300 0.037 0.000 1.139 128 R CA 1.763 57.896 56.100 0.055 0.000 0.952 128 R CB -0.949 29.333 30.300 -0.031 0.000 0.854 128 R HN 0.356 nan 8.270 nan 0.000 0.436 129 G N -0.402 108.386 108.800 -0.019 0.000 2.443 129 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.219 129 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.219 129 G C 1.341 176.249 174.900 0.014 0.000 1.131 129 G CA 0.676 45.779 45.100 0.004 0.000 0.775 129 G HN 0.229 nan 8.290 nan 0.000 0.547 130 V N 1.922 121.809 119.914 -0.045 0.000 2.255 130 V HA -0.176 3.943 4.120 -0.001 0.000 0.243 130 V C 3.201 179.304 176.094 0.014 0.000 1.038 130 V CA 2.263 64.554 62.300 -0.015 0.000 1.008 130 V CB -0.792 31.020 31.823 -0.019 0.000 0.645 130 V HN 0.534 nan 8.190 nan 0.000 0.449 131 S N -0.012 115.705 115.700 0.029 0.000 2.387 131 S HA -0.259 4.210 4.470 -0.001 0.000 0.230 131 S C 1.907 176.524 174.600 0.029 0.000 1.035 131 S CA 2.077 60.288 58.200 0.019 0.000 1.014 131 S CB -0.985 62.249 63.200 0.056 0.000 0.836 131 S HN 0.607 nan 8.310 nan 0.000 0.466 132 T N 2.276 116.875 114.554 0.075 0.000 2.737 132 T HA 0.073 4.423 4.350 -0.001 0.000 0.265 132 T C 1.720 176.459 174.700 0.064 0.000 1.038 132 T CA 1.250 63.412 62.100 0.105 0.000 1.144 132 T CB -0.458 68.511 68.868 0.168 0.000 0.866 132 T HN 0.334 nan 8.240 nan 0.000 0.434 133 I N 1.175 121.787 120.570 0.070 0.000 2.315 133 I HA -0.056 4.114 4.170 -0.001 0.000 0.248 133 I C 2.201 178.274 176.117 -0.073 0.000 1.117 133 I CA 0.868 62.193 61.300 0.042 0.000 1.404 133 I CB -0.347 37.732 38.000 0.133 0.000 1.071 133 I HN 0.019 nan 8.210 nan 0.000 0.419 134 V N -0.419 119.411 119.914 -0.139 0.000 2.358 134 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 134 V C 2.656 178.368 176.094 -0.636 0.000 1.047 134 V CA 1.894 63.949 62.300 -0.407 0.000 1.035 134 V CB -0.923 30.654 31.823 -0.411 0.000 0.658 134 V HN 0.570 nan 8.190 nan 0.000 0.452 135 S N -0.373 115.131 115.700 -0.326 0.000 2.370 135 S HA -0.298 4.171 4.470 -0.001 0.000 0.226 135 S C 2.138 176.728 174.600 -0.018 0.000 1.033 135 S CA 2.242 60.367 58.200 -0.126 0.000 1.011 135 S CB -0.273 62.995 63.200 0.113 0.000 0.852 135 S HN 0.604 nan 8.310 nan 0.000 0.457 136 K N 0.214 120.594 120.400 -0.033 0.000 2.057 136 K HA -0.024 4.295 4.320 -0.001 0.000 0.207 136 K C 2.149 178.726 176.600 -0.037 0.000 1.049 136 K CA 1.478 57.755 56.287 -0.017 0.000 0.931 136 K CB -0.287 32.185 32.500 -0.047 0.000 0.714 136 K HN 0.404 nan 8.250 nan 0.000 0.440 137 L N 0.089 121.260 121.223 -0.086 0.000 1.994 137 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 137 L C 2.341 179.257 176.870 0.078 0.000 1.071 137 L CA 1.560 56.374 54.840 -0.043 0.000 0.745 137 L CB -0.549 41.479 42.059 -0.052 0.000 0.892 137 L HN 0.238 nan 8.230 nan 0.000 0.431 138 F N 0.224 120.097 119.950 -0.130 0.000 2.147 138 F HA -0.329 4.197 4.527 -0.001 0.000 0.301 138 F C 2.361 178.116 175.800 -0.076 0.000 1.084 138 F CA 0.779 58.662 58.000 -0.195 0.000 1.268 138 F CB -0.333 38.336 39.000 -0.552 0.000 1.009 138 F HN 0.316 nan 8.300 nan 0.000 0.486 139 N N 0.429 119.242 118.700 0.188 0.000 2.300 139 N HA -0.059 4.681 4.740 -0.001 0.000 0.179 139 N C 1.856 177.395 175.510 0.048 0.000 1.016 139 N CA 0.705 53.849 53.050 0.156 0.000 0.876 139 N CB -0.356 38.221 38.487 0.151 0.000 0.979 139 N HN 0.307 nan 8.380 nan 0.000 0.432 140 L N 0.116 121.336 121.223 -0.005 0.000 2.044 140 L HA 0.047 4.387 4.340 -0.001 0.000 0.205 140 L C 1.793 178.593 176.870 -0.117 0.000 1.075 140 L CA 0.943 55.727 54.840 -0.094 0.000 0.747 140 L CB -0.104 41.845 42.059 -0.184 0.000 0.903 140 L HN 0.045 nan 8.230 nan 0.000 0.435 141 I N -1.433 119.082 120.570 -0.092 0.000 3.228 141 I HA -0.077 4.092 4.170 -0.001 0.000 0.279 141 I C 0.491 176.567 176.117 -0.068 0.000 1.221 141 I CA 0.114 61.349 61.300 -0.108 0.000 1.458 141 I CB 0.147 38.093 38.000 -0.091 0.000 1.105 141 I HN 0.228 nan 8.210 nan 0.000 0.445 142 Q N 1.077 120.859 119.800 -0.030 0.000 2.423 142 Q HA -0.171 4.168 4.340 -0.001 0.000 0.332 142 Q C -2.114 173.841 176.000 -0.076 0.000 1.355 142 Q CA -0.287 55.494 55.803 -0.037 0.000 0.947 142 Q CB -1.423 27.300 28.738 -0.025 0.000 1.189 142 Q HN 0.359 nan 8.270 nan 0.000 0.418 143 P HA -0.053 nan 4.420 nan 0.000 0.272 143 P C 0.059 177.285 177.300 -0.124 0.000 1.223 143 P CA -0.017 63.020 63.100 -0.106 0.000 0.784 143 P CB 0.719 32.361 31.700 -0.097 0.000 0.923 144 D N 0.311 120.662 120.400 -0.082 0.000 2.162 144 D HA 0.016 4.655 4.640 -0.001 0.000 0.203 144 D C 0.712 176.970 176.300 -0.071 0.000 0.967 144 D CA 1.288 55.247 54.000 -0.068 0.000 0.840 144 D CB 0.392 41.169 40.800 -0.039 0.000 0.972 144 D HN 0.281 nan 8.370 nan 0.000 0.482 145 I N -0.630 119.906 120.570 -0.057 0.000 2.802 145 I HA 0.526 4.696 4.170 -0.001 0.000 0.298 145 I C -2.052 174.061 176.117 -0.007 0.000 1.176 145 I CA -0.876 60.407 61.300 -0.028 0.000 1.025 145 I CB 2.117 40.118 38.000 0.001 0.000 1.243 145 I HN -0.197 nan 8.210 nan 0.000 0.424 146 A N 6.294 129.145 122.820 0.052 0.000 2.381 146 A HA 0.694 5.013 4.320 -0.001 0.000 0.299 146 A C -1.183 176.473 177.584 0.119 0.000 1.049 146 A CA -0.397 51.699 52.037 0.099 0.000 0.715 146 A CB 0.941 20.121 19.000 0.300 0.000 1.222 146 A HN 0.741 nan 8.150 nan 0.000 0.428 147 C N 1.905 121.160 119.300 -0.075 0.000 2.350 147 C HA 0.828 5.287 4.460 -0.001 0.000 0.348 147 C C -0.312 174.513 174.990 -0.275 0.000 1.260 147 C CA -0.226 58.769 59.018 -0.039 0.000 1.966 147 C CB -0.917 26.800 27.740 -0.039 0.000 2.380 147 C HN 0.664 nan 8.230 nan 0.000 0.535 148 F N 0.474 120.474 119.950 0.083 0.000 2.620 148 F HA 0.641 5.167 4.527 -0.001 0.000 0.320 148 F C 0.804 176.645 175.800 0.069 0.000 1.069 148 F CA -0.460 57.589 58.000 0.081 0.000 0.953 148 F CB 0.970 40.021 39.000 0.085 0.000 1.322 148 F HN 0.685 nan 8.300 nan 0.000 0.479 149 G N 0.277 109.234 108.800 0.262 0.000 2.390 149 G HA2 0.253 4.213 3.960 -0.001 0.000 0.270 149 G HA3 0.253 4.213 3.960 -0.001 0.000 0.270 149 G C 0.298 175.300 174.900 0.170 0.000 1.211 149 G CA -0.259 44.938 45.100 0.161 0.000 0.842 149 G HN 0.823 nan 8.290 nan 0.000 0.519 150 E N 0.938 121.221 120.200 0.138 0.000 2.204 150 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 150 E C 2.208 178.909 176.600 0.167 0.000 0.989 150 E CA 0.767 57.253 56.400 0.142 0.000 0.824 150 E CB 0.183 29.952 29.700 0.115 0.000 0.756 150 E HN 0.685 nan 8.360 nan 0.000 0.477 151 K N 1.025 121.513 120.400 0.146 0.000 2.057 151 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 151 K C 0.801 177.512 176.600 0.184 0.000 1.050 151 K CA 1.125 57.509 56.287 0.162 0.000 0.935 151 K CB 0.108 32.673 32.500 0.110 0.000 0.715 151 K HN -0.123 nan 8.250 nan 0.000 0.439 152 D N 1.224 121.699 120.400 0.125 0.000 2.551 152 D HA -0.027 4.613 4.640 -0.001 0.000 0.223 152 D C 0.777 177.087 176.300 0.017 0.000 1.144 152 D CA -0.374 53.651 54.000 0.043 0.000 1.025 152 D CB -0.059 40.788 40.800 0.078 0.000 1.085 152 D HN 0.272 nan 8.370 nan 0.000 0.506 153 F N 1.470 121.461 119.950 0.068 0.000 2.325 153 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 153 F C 2.033 177.834 175.800 0.002 0.000 1.090 153 F CA 0.464 58.484 58.000 0.034 0.000 1.392 153 F CB -0.448 38.567 39.000 0.026 0.000 1.053 153 F HN 0.222 nan 8.300 nan 0.000 0.521 154 Q N 0.239 119.667 119.800 -0.620 0.000 2.083 154 Q HA -0.175 4.164 4.340 -0.001 0.000 0.198 154 Q C 2.431 178.279 176.000 -0.254 0.000 0.969 154 Q CA 1.412 56.983 55.803 -0.386 0.000 0.838 154 Q CB -0.219 28.217 28.738 -0.504 0.000 0.900 154 Q HN 0.629 nan 8.270 nan 0.000 0.436 155 Q N -0.081 119.643 119.800 -0.126 0.000 2.002 155 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 155 Q C 2.183 178.091 176.000 -0.154 0.000 0.988 155 Q CA 1.486 57.255 55.803 -0.056 0.000 0.843 155 Q CB -0.207 28.571 28.738 0.067 0.000 0.908 155 Q HN 0.365 nan 8.270 nan 0.000 0.420 156 L N 0.638 121.799 121.223 -0.102 0.000 2.081 156 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 156 L C 2.144 178.949 176.870 -0.108 0.000 1.080 156 L CA 2.238 57.005 54.840 -0.123 0.000 0.754 156 L CB -0.827 41.242 42.059 0.017 0.000 0.893 156 L HN 0.189 nan 8.230 nan 0.000 0.433 157 A N -1.042 121.741 122.820 -0.062 0.000 1.873 157 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 157 A C 2.268 179.792 177.584 -0.101 0.000 1.186 157 A CA 1.826 53.831 52.037 -0.053 0.000 0.616 157 A CB -0.988 18.001 19.000 -0.020 0.000 0.823 157 A HN 0.444 nan 8.150 nan 0.000 0.442 158 L N -0.128 120.998 121.223 -0.161 0.000 1.989 158 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 158 L C 2.237 179.039 176.870 -0.113 0.000 1.071 158 L CA 1.809 56.553 54.840 -0.161 0.000 0.749 158 L CB -0.285 41.646 42.059 -0.213 0.000 0.890 158 L HN 0.359 nan 8.230 nan 0.000 0.431 159 I N -0.524 119.944 120.570 -0.171 0.000 2.202 159 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 159 I C 2.688 178.768 176.117 -0.062 0.000 1.091 159 I CA 1.352 62.551 61.300 -0.168 0.000 1.368 159 I CB -1.321 36.409 38.000 -0.450 0.000 1.058 159 I HN 0.346 nan 8.210 nan 0.000 0.410 160 R N 0.682 121.134 120.500 -0.079 0.000 2.103 160 R HA -0.247 4.092 4.340 -0.001 0.000 0.242 160 R C 2.263 178.574 176.300 0.019 0.000 1.142 160 R CA 1.723 57.816 56.100 -0.012 0.000 0.960 160 R CB -0.317 29.974 30.300 -0.015 0.000 0.858 160 R HN 0.206 nan 8.270 nan 0.000 0.439 161 K N 1.177 121.578 120.400 0.001 0.000 1.973 161 K HA -0.117 4.202 4.320 -0.001 0.000 0.212 161 K C 2.006 178.636 176.600 0.049 0.000 1.047 161 K CA 1.629 57.925 56.287 0.015 0.000 0.937 161 K CB -0.455 32.041 32.500 -0.007 0.000 0.721 161 K HN 0.020 nan 8.250 nan 0.000 0.440 162 M N 0.099 119.734 119.600 0.058 0.000 2.116 162 M HA -0.235 4.244 4.480 -0.001 0.000 0.255 162 M C 1.732 178.156 176.300 0.208 0.000 1.075 162 M CA 1.935 57.307 55.300 0.120 0.000 1.087 162 M CB -0.148 32.525 32.600 0.122 0.000 1.340 162 M HN 0.105 nan 8.290 nan 0.000 0.402 163 V N 0.375 120.422 119.914 0.220 0.000 2.407 163 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 163 V C 2.575 178.778 176.094 0.182 0.000 1.055 163 V CA 1.874 64.352 62.300 0.298 0.000 1.049 163 V CB -1.179 30.771 31.823 0.211 0.000 0.662 163 V HN 0.665 nan 8.190 nan 0.000 0.455 164 A N -0.145 122.738 122.820 0.105 0.000 1.832 164 A HA -0.202 4.118 4.320 -0.001 0.000 0.214 164 A C 2.022 179.630 177.584 0.040 0.000 1.204 164 A CA 1.785 53.856 52.037 0.057 0.000 0.606 164 A CB -0.802 18.221 19.000 0.039 0.000 0.849 164 A HN 0.490 nan 8.150 nan 0.000 0.445 165 D N -0.404 120.022 120.400 0.044 0.000 2.133 165 D HA -0.151 4.488 4.640 -0.001 0.000 0.192 165 D C 1.665 177.967 176.300 0.004 0.000 1.001 165 D CA 1.406 55.420 54.000 0.024 0.000 0.844 165 D CB -0.236 40.583 40.800 0.031 0.000 0.944 165 D HN 0.249 nan 8.370 nan 0.000 0.447 166 M N -0.503 119.107 119.600 0.018 0.000 2.561 166 M HA 0.120 4.599 4.480 -0.001 0.000 0.238 166 M C 0.437 176.605 176.300 -0.220 0.000 1.131 166 M CA 0.104 55.357 55.300 -0.078 0.000 1.046 166 M CB -0.315 32.270 32.600 -0.024 0.000 1.532 166 M HN -0.214 nan 8.290 nan 0.000 0.497 167 S N 0.381 116.014 115.700 -0.112 0.000 3.867 167 S HA -0.161 4.308 4.470 -0.001 0.000 0.334 167 S C -0.585 173.909 174.600 -0.175 0.000 1.069 167 S CA 0.125 58.253 58.200 -0.120 0.000 0.977 167 S CB -1.639 61.485 63.200 -0.126 0.000 0.889 167 S HN 0.444 nan 8.310 nan 0.000 0.484 168 Y N 1.383 121.688 120.300 0.007 0.000 2.335 168 Y HA 0.306 4.856 4.550 -0.001 0.000 0.331 168 Y C 0.878 176.741 175.900 -0.062 0.000 1.094 168 Y CA -0.772 57.309 58.100 -0.032 0.000 1.253 168 Y CB 0.491 38.929 38.460 -0.037 0.000 1.203 168 Y HN 0.153 nan 8.280 nan 0.000 0.508 169 D N 4.695 125.140 120.400 0.076 0.000 2.994 169 D HA 0.184 4.824 4.640 -0.001 0.000 0.240 169 D C -0.748 175.538 176.300 -0.023 0.000 1.195 169 D CA 0.264 54.273 54.000 0.016 0.000 0.957 169 D CB -0.733 40.066 40.800 -0.001 0.000 1.105 169 D HN 0.373 nan 8.370 nan 0.000 0.477 170 I N 0.765 121.306 120.570 -0.048 0.000 2.498 170 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 170 I C 0.309 176.386 176.117 -0.066 0.000 1.032 170 I CA -1.071 60.148 61.300 -0.136 0.000 1.073 170 I CB 2.275 40.032 38.000 -0.405 0.000 1.251 170 I HN 0.006 nan 8.210 nan 0.000 0.426 171 E N 6.529 126.705 120.200 -0.039 0.000 2.217 171 E HA 0.207 4.557 4.350 -0.001 0.000 0.279 171 E C -0.873 175.758 176.600 0.051 0.000 1.068 171 E CA -0.562 55.844 56.400 0.009 0.000 0.882 171 E CB 0.773 30.481 29.700 0.013 0.000 1.039 171 E HN 0.331 nan 8.360 nan 0.000 0.418 172 I N 6.204 126.826 120.570 0.087 0.000 2.291 172 I HA 0.122 4.292 4.170 -0.001 0.000 0.292 172 I C -0.272 175.941 176.117 0.161 0.000 1.064 172 I CA -0.524 60.879 61.300 0.172 0.000 1.269 172 I CB 0.845 38.931 38.000 0.142 0.000 1.418 172 I HN 0.312 nan 8.210 nan 0.000 0.485 173 V N 6.032 126.062 119.914 0.192 0.000 2.364 173 V HA 0.453 4.572 4.120 -0.001 0.000 0.272 173 V C 0.920 177.122 176.094 0.181 0.000 1.036 173 V CA -0.655 61.732 62.300 0.144 0.000 0.880 173 V CB 1.314 33.199 31.823 0.104 0.000 0.991 173 V HN 0.877 nan 8.190 nan 0.000 0.460 174 G N 4.082 112.968 108.800 0.143 0.000 2.333 174 G HA2 0.478 4.438 3.960 -0.001 0.000 0.290 174 G HA3 0.478 4.438 3.960 -0.001 0.000 0.290 174 G C -0.541 174.428 174.900 0.116 0.000 1.150 174 G CA -0.233 44.955 45.100 0.146 0.000 0.895 174 G HN 0.559 nan 8.290 nan 0.000 0.444 175 V N 5.703 125.689 119.914 0.121 0.000 2.333 175 V HA 0.226 4.346 4.120 -0.001 0.000 0.274 175 V C -1.896 174.245 176.094 0.078 0.000 1.028 175 V CA -1.699 60.653 62.300 0.086 0.000 0.851 175 V CB 1.549 33.415 31.823 0.072 0.000 1.000 175 V HN 0.573 nan 8.190 nan 0.000 0.456 176 P HA 0.069 nan 4.420 nan 0.000 0.265 176 P C 0.326 177.652 177.300 0.043 0.000 1.187 176 P CA 0.111 63.246 63.100 0.059 0.000 0.766 176 P CB 0.376 32.107 31.700 0.051 0.000 0.820 177 I N 0.360 120.954 120.570 0.039 0.000 3.246 177 I HA 0.164 4.333 4.170 -0.001 0.000 0.280 177 I C 0.083 176.195 176.117 -0.007 0.000 1.239 177 I CA -0.220 61.093 61.300 0.020 0.000 1.336 177 I CB 0.122 38.133 38.000 0.018 0.000 1.383 177 I HN 0.129 nan 8.210 nan 0.000 0.617 178 I N 2.907 123.469 120.570 -0.013 0.000 2.371 178 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 178 I C 0.468 176.549 176.117 -0.060 0.000 1.028 178 I CA 0.051 61.333 61.300 -0.030 0.000 1.345 178 I CB 0.486 38.477 38.000 -0.015 0.000 1.407 178 I HN 0.611 nan 8.210 nan 0.000 0.501 179 R N 3.977 124.423 120.500 -0.089 0.000 2.873 179 R HA 0.790 5.130 4.340 -0.001 0.000 0.264 179 R C -0.406 175.834 176.300 -0.100 0.000 1.026 179 R CA -0.852 55.169 56.100 -0.131 0.000 1.002 179 R CB 1.722 31.875 30.300 -0.245 0.000 1.174 179 R HN 0.692 nan 8.270 nan 0.000 0.488 180 A N 0.911 123.673 122.820 -0.097 0.000 2.280 180 A HA 0.181 4.500 4.320 -0.001 0.000 0.268 180 A C 0.727 178.268 177.584 -0.072 0.000 1.111 180 A CA -0.176 51.821 52.037 -0.068 0.000 0.814 180 A CB 0.391 19.361 19.000 -0.050 0.000 1.093 180 A HN 0.699 nan 8.150 nan 0.000 0.498 181 K N -0.128 120.245 120.400 -0.045 0.000 2.209 181 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 181 K C 0.844 177.425 176.600 -0.031 0.000 1.048 181 K CA 1.802 58.068 56.287 -0.035 0.000 0.940 181 K CB -0.151 32.338 32.500 -0.018 0.000 0.729 181 K HN 0.857 nan 8.250 nan 0.000 0.451 182 D N -1.645 118.739 120.400 -0.026 0.000 2.349 182 D HA 0.011 4.650 4.640 -0.001 0.000 0.215 182 D C 1.148 177.442 176.300 -0.010 0.000 1.016 182 D CA 0.894 54.893 54.000 -0.001 0.000 0.870 182 D CB 0.306 41.116 40.800 0.017 0.000 0.917 182 D HN 0.258 nan 8.370 nan 0.000 0.524 183 G N -0.229 108.503 108.800 -0.114 0.000 2.253 183 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.209 183 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.209 183 G C -0.049 174.642 174.900 -0.350 0.000 0.997 183 G CA -0.115 44.782 45.100 -0.339 0.000 0.640 183 G HN 0.434 nan 8.290 nan 0.000 0.496 184 L N 2.463 123.615 121.223 -0.118 0.000 2.490 184 L HA 0.690 5.030 4.340 -0.001 0.000 0.274 184 L C 1.025 177.840 176.870 -0.093 0.000 1.201 184 L CA 0.404 55.213 54.840 -0.052 0.000 0.869 184 L CB 0.576 42.637 42.059 0.003 0.000 1.123 184 L HN 0.982 nan 8.230 nan 0.000 0.484 185 A N 6.334 129.118 122.820 -0.059 0.000 2.520 185 A HA 0.269 4.589 4.320 -0.001 0.000 0.245 185 A C -0.069 177.488 177.584 -0.046 0.000 1.072 185 A CA -0.354 51.649 52.037 -0.056 0.000 0.761 185 A CB -0.442 18.547 19.000 -0.018 0.000 1.004 185 A HN 0.764 nan 8.150 nan 0.000 0.499 186 L N 2.862 124.052 121.223 -0.055 0.000 2.418 186 L HA 0.311 4.650 4.340 -0.001 0.000 0.274 186 L C 0.767 177.603 176.870 -0.056 0.000 1.135 186 L CA 0.225 55.033 54.840 -0.053 0.000 0.870 186 L CB 0.590 42.615 42.059 -0.056 0.000 1.154 186 L HN 0.791 nan 8.230 nan 0.000 0.462 187 S N 0.233 115.904 115.700 -0.049 0.000 2.720 187 S HA 0.378 4.848 4.470 -0.001 0.000 0.287 187 S C 0.536 175.111 174.600 -0.042 0.000 1.168 187 S CA -0.054 58.116 58.200 -0.051 0.000 0.832 187 S CB 1.949 65.130 63.200 -0.031 0.000 1.166 187 S HN 0.661 nan 8.310 nan 0.000 0.493 188 S N 0.564 116.245 115.700 -0.031 0.000 2.517 188 S HA 0.211 4.680 4.470 -0.001 0.000 0.214 188 S C 1.140 175.764 174.600 0.039 0.000 0.991 188 S CA -0.115 58.078 58.200 -0.011 0.000 0.906 188 S CB -0.178 63.017 63.200 -0.009 0.000 0.789 188 S HN 0.605 nan 8.310 nan 0.000 0.513 189 R N 1.239 121.771 120.500 0.052 0.000 2.297 189 R HA 0.297 4.636 4.340 -0.001 0.000 0.197 189 R C 1.563 177.922 176.300 0.099 0.000 0.943 189 R CA 0.387 56.558 56.100 0.119 0.000 1.038 189 R CB -0.280 30.066 30.300 0.076 0.000 0.957 189 R HN 0.565 nan 8.270 nan 0.000 0.484 190 N N 1.084 119.802 118.700 0.030 0.000 2.166 190 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 190 N C 1.784 177.268 175.510 -0.043 0.000 1.019 190 N CA 0.867 53.919 53.050 0.003 0.000 0.856 190 N CB -0.069 38.408 38.487 -0.017 0.000 0.993 190 N HN 0.175 nan 8.380 nan 0.000 0.426 191 A N 0.595 123.341 122.820 -0.123 0.000 2.042 191 A HA -0.188 4.132 4.320 -0.001 0.000 0.222 191 A C 1.061 178.397 177.584 -0.415 0.000 1.167 191 A CA 1.360 53.215 52.037 -0.304 0.000 0.649 191 A CB -0.755 17.974 19.000 -0.453 0.000 0.809 191 A HN 0.459 nan 8.150 nan 0.000 0.457 192 Y N -0.772 119.527 120.300 -0.001 0.000 2.532 192 Y HA 0.401 4.950 4.550 -0.001 0.000 0.283 192 Y C 0.311 176.215 175.900 0.007 0.000 1.181 192 Y CA -0.583 57.520 58.100 0.003 0.000 1.256 192 Y CB -0.022 38.442 38.460 0.006 0.000 1.112 192 Y HN 0.103 nan 8.280 nan 0.000 0.521 193 L N 1.078 122.348 121.223 0.079 0.000 2.371 193 L HA 0.189 4.528 4.340 -0.001 0.000 0.272 193 L C 0.889 177.780 176.870 0.034 0.000 1.124 193 L CA -0.607 54.266 54.840 0.054 0.000 0.816 193 L CB 0.871 42.946 42.059 0.027 0.000 1.129 193 L HN 0.206 nan 8.230 nan 0.000 0.448 194 T N -0.308 114.266 114.554 0.032 0.000 2.900 194 T HA 0.200 4.549 4.350 -0.001 0.000 0.307 194 T C 1.269 175.968 174.700 -0.001 0.000 1.065 194 T CA -0.171 61.939 62.100 0.017 0.000 1.105 194 T CB 1.365 70.241 68.868 0.014 0.000 0.979 194 T HN 0.687 nan 8.240 nan 0.000 0.544 195 A N 2.440 125.257 122.820 -0.005 0.000 1.884 195 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 195 A C 2.365 179.941 177.584 -0.014 0.000 1.197 195 A CA 1.913 53.943 52.037 -0.011 0.000 0.637 195 A CB -0.905 18.089 19.000 -0.010 0.000 0.827 195 A HN 1.000 nan 8.150 nan 0.000 0.450 196 E N -0.037 120.154 120.200 -0.015 0.000 2.153 196 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 196 E C 1.921 178.498 176.600 -0.039 0.000 0.988 196 E CA 1.523 57.908 56.400 -0.024 0.000 0.811 196 E CB -0.611 29.075 29.700 -0.023 0.000 0.746 196 E HN 0.827 nan 8.360 nan 0.000 0.466 197 Q N 0.296 120.074 119.800 -0.036 0.000 2.083 197 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 197 Q C 2.296 178.268 176.000 -0.046 0.000 0.969 197 Q CA 1.384 57.153 55.803 -0.057 0.000 0.838 197 Q CB -0.055 28.667 28.738 -0.028 0.000 0.900 197 Q HN 0.032 nan 8.270 nan 0.000 0.436 198 R N 1.284 121.772 120.500 -0.020 0.000 2.105 198 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 198 R C 1.734 178.032 176.300 -0.003 0.000 1.135 198 R CA 1.674 57.770 56.100 -0.007 0.000 0.967 198 R CB -0.123 30.171 30.300 -0.009 0.000 0.861 198 R HN -0.027 nan 8.270 nan 0.000 0.442 199 K N -0.208 120.185 120.400 -0.012 0.000 2.057 199 K HA 0.031 4.350 4.320 -0.001 0.000 0.206 199 K C 1.883 178.483 176.600 0.001 0.000 1.050 199 K CA 1.663 57.948 56.287 -0.004 0.000 0.935 199 K CB -0.159 32.335 32.500 -0.011 0.000 0.715 199 K HN 0.210 nan 8.250 nan 0.000 0.439 200 I N 0.292 120.838 120.570 -0.040 0.000 2.493 200 I HA -0.221 3.949 4.170 -0.001 0.000 0.254 200 I C 2.133 178.276 176.117 0.044 0.000 1.160 200 I CA 0.869 62.129 61.300 -0.066 0.000 1.445 200 I CB -0.238 37.605 38.000 -0.262 0.000 1.086 200 I HN 0.193 nan 8.210 nan 0.000 0.433 201 A N 1.574 124.433 122.820 0.065 0.000 1.908 201 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 201 A C -0.061 177.699 177.584 0.295 0.000 1.181 201 A CA 1.586 53.760 52.037 0.230 0.000 0.627 201 A CB -1.958 17.120 19.000 0.131 0.000 0.818 201 A HN 0.260 nan 8.150 nan 0.000 0.445 202 P HA -0.121 nan 4.420 nan 0.000 0.224 202 P C 1.567 178.985 177.300 0.197 0.000 1.142 202 P CA 1.464 64.660 63.100 0.161 0.000 0.778 202 P CB -0.441 31.326 31.700 0.112 0.000 0.764 203 G N 0.249 109.208 108.800 0.265 0.000 2.469 203 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 203 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 203 G C 1.396 176.313 174.900 0.028 0.000 1.150 203 G CA 0.608 45.852 45.100 0.241 0.000 0.763 203 G HN 0.225 nan 8.290 nan 0.000 0.561 204 L N -0.267 120.925 121.223 -0.053 0.000 1.970 204 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 204 L C 2.503 179.339 176.870 -0.058 0.000 1.071 204 L CA 2.031 56.740 54.840 -0.218 0.000 0.751 204 L CB -1.254 40.704 42.059 -0.168 0.000 0.889 204 L HN 0.365 nan 8.230 nan 0.000 0.432 205 Y N 0.637 120.902 120.300 -0.058 0.000 2.114 205 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 205 Y C 2.520 178.398 175.900 -0.035 0.000 1.165 205 Y CA 2.224 60.300 58.100 -0.039 0.000 1.148 205 Y CB -0.412 38.041 38.460 -0.012 0.000 0.972 205 Y HN 0.393 nan 8.280 nan 0.000 0.504 206 N N -0.198 118.492 118.700 -0.017 0.000 2.069 206 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 206 N C 1.986 177.412 175.510 -0.140 0.000 1.031 206 N CA 1.805 54.804 53.050 -0.084 0.000 0.852 206 N CB -0.732 37.772 38.487 0.028 0.000 1.018 206 N HN 0.308 nan 8.380 nan 0.000 0.423 207 V N 1.662 121.505 119.914 -0.118 0.000 2.490 207 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 207 V C 2.395 178.393 176.094 -0.160 0.000 1.061 207 V CA 1.135 63.360 62.300 -0.125 0.000 1.064 207 V CB -0.420 31.324 31.823 -0.133 0.000 0.670 207 V HN 0.280 nan 8.190 nan 0.000 0.461 208 M N 0.389 119.864 119.600 -0.209 0.000 2.067 208 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 208 M C 2.017 178.160 176.300 -0.262 0.000 1.069 208 M CA 2.249 57.410 55.300 -0.231 0.000 1.117 208 M CB -0.337 32.108 32.600 -0.260 0.000 1.334 208 M HN 0.347 nan 8.290 nan 0.000 0.407 209 N N 0.263 118.740 118.700 -0.371 0.000 2.069 209 N HA -0.186 4.553 4.740 -0.001 0.000 0.191 209 N C 1.805 177.216 175.510 -0.165 0.000 1.031 209 N CA 1.950 54.823 53.050 -0.295 0.000 0.852 209 N CB -0.597 37.688 38.487 -0.336 0.000 1.018 209 N HN 0.565 nan 8.380 nan 0.000 0.423 210 S N 0.589 116.208 115.700 -0.135 0.000 2.392 210 S HA -0.180 4.289 4.470 -0.001 0.000 0.232 210 S C 1.874 176.426 174.600 -0.080 0.000 1.041 210 S CA 1.029 59.177 58.200 -0.087 0.000 1.026 210 S CB -0.678 62.480 63.200 -0.069 0.000 0.845 210 S HN 0.340 nan 8.310 nan 0.000 0.465 211 I N 1.807 122.319 120.570 -0.096 0.000 2.286 211 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 211 I C 3.112 179.182 176.117 -0.077 0.000 1.104 211 I CA 1.077 62.328 61.300 -0.082 0.000 1.397 211 I CB -0.858 37.088 38.000 -0.090 0.000 1.072 211 I HN 0.475 nan 8.210 nan 0.000 0.417 212 A N 0.698 123.462 122.820 -0.094 0.000 1.930 212 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 212 A C 2.177 179.727 177.584 -0.057 0.000 1.175 212 A CA 1.458 53.448 52.037 -0.078 0.000 0.627 212 A CB -0.488 18.456 19.000 -0.093 0.000 0.815 212 A HN 0.431 nan 8.150 nan 0.000 0.443 213 E N -0.555 119.609 120.200 -0.059 0.000 2.106 213 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 213 E C 1.935 178.514 176.600 -0.034 0.000 0.984 213 E CA 1.238 57.614 56.400 -0.041 0.000 0.806 213 E CB -0.079 29.598 29.700 -0.039 0.000 0.750 213 E HN 0.461 nan 8.360 nan 0.000 0.458 214 K N 0.474 120.851 120.400 -0.038 0.000 2.217 214 K HA -0.010 4.309 4.320 -0.001 0.000 0.202 214 K C 1.836 178.419 176.600 -0.029 0.000 1.051 214 K CA 0.471 56.739 56.287 -0.031 0.000 0.952 214 K CB 0.140 32.620 32.500 -0.033 0.000 0.736 214 K HN 0.055 nan 8.250 nan 0.000 0.453 215 L N -0.176 121.027 121.223 -0.033 0.000 2.127 215 L HA -0.037 4.302 4.340 -0.001 0.000 0.203 215 L C 1.937 178.792 176.870 -0.024 0.000 1.080 215 L CA 0.693 55.515 54.840 -0.030 0.000 0.768 215 L CB -0.188 41.850 42.059 -0.036 0.000 0.924 215 L HN 0.139 nan 8.230 nan 0.000 0.444 216 I N 0.351 120.907 120.570 -0.023 0.000 2.194 216 I HA -0.294 3.875 4.170 -0.001 0.000 0.246 216 I C 2.013 178.121 176.117 -0.014 0.000 1.093 216 I CA 1.371 62.660 61.300 -0.017 0.000 1.355 216 I CB -0.250 37.740 38.000 -0.016 0.000 1.046 216 I HN 0.181 nan 8.210 nan 0.000 0.413 217 A N 0.723 123.534 122.820 -0.015 0.000 2.416 217 A HA 0.413 4.732 4.320 -0.001 0.000 0.252 217 A C 1.379 178.955 177.584 -0.012 0.000 1.353 217 A CA 0.430 52.459 52.037 -0.012 0.000 0.996 217 A CB -1.266 17.727 19.000 -0.012 0.000 0.961 217 A HN 0.596 nan 8.150 nan 0.000 0.523 218 G N 0.331 109.124 108.800 -0.013 0.000 2.333 218 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.296 218 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.296 218 G C -0.192 174.701 174.900 -0.013 0.000 1.059 218 G CA 0.289 45.381 45.100 -0.012 0.000 1.050 218 G HN 0.678 nan 8.290 nan 0.000 0.508 219 N N -0.303 118.387 118.700 -0.016 0.000 2.446 219 N HA 0.435 5.175 4.740 -0.001 0.000 0.265 219 N C 1.037 176.537 175.510 -0.017 0.000 0.975 219 N CA -0.998 52.042 53.050 -0.016 0.000 0.928 219 N CB 0.634 39.110 38.487 -0.018 0.000 1.160 219 N HN 0.160 nan 8.380 nan 0.000 0.495 220 R N 2.133 122.624 120.500 -0.015 0.000 2.507 220 R HA 0.147 4.487 4.340 -0.001 0.000 0.298 220 R C -0.399 175.892 176.300 -0.014 0.000 0.999 220 R CA -0.098 55.993 56.100 -0.015 0.000 1.082 220 R CB 0.069 30.361 30.300 -0.012 0.000 1.246 220 R HN 0.620 nan 8.270 nan 0.000 0.553 221 E N 1.965 122.156 120.200 -0.015 0.000 1.896 221 E HA -0.019 4.331 4.350 -0.001 0.000 0.276 221 E C 1.022 177.613 176.600 -0.016 0.000 1.171 221 E CA -0.139 56.252 56.400 -0.014 0.000 1.118 221 E CB 0.218 29.911 29.700 -0.013 0.000 1.077 221 E HN 0.028 nan 8.360 nan 0.000 0.452 222 L N 1.390 122.604 121.223 -0.015 0.000 2.005 222 L HA -0.225 4.115 4.340 -0.001 0.000 0.207 222 L C 2.027 178.887 176.870 -0.018 0.000 1.072 222 L CA 1.941 56.770 54.840 -0.018 0.000 0.744 222 L CB -0.326 41.723 42.059 -0.016 0.000 0.895 222 L HN 0.523 nan 8.230 nan 0.000 0.433 223 Q N -0.886 118.905 119.800 -0.013 0.000 2.230 223 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 223 Q C 1.904 177.897 176.000 -0.012 0.000 0.963 223 Q CA 1.236 57.032 55.803 -0.011 0.000 0.866 223 Q CB 0.168 28.902 28.738 -0.007 0.000 0.931 223 Q HN 0.503 nan 8.270 nan 0.000 0.452 224 E N 0.513 120.706 120.200 -0.013 0.000 2.051 224 E HA -0.163 4.186 4.350 -0.001 0.000 0.189 224 E C 1.806 178.396 176.600 -0.017 0.000 0.979 224 E CA 0.590 56.983 56.400 -0.012 0.000 0.803 224 E CB 0.164 29.857 29.700 -0.011 0.000 0.761 224 E HN 0.185 nan 8.360 nan 0.000 0.451 225 I N 1.472 122.029 120.570 -0.021 0.000 2.194 225 I HA -0.296 3.874 4.170 -0.001 0.000 0.246 225 I C 2.402 178.500 176.117 -0.032 0.000 1.093 225 I CA 1.385 62.668 61.300 -0.028 0.000 1.355 225 I CB -0.939 37.041 38.000 -0.033 0.000 1.046 225 I HN 0.313 nan 8.210 nan 0.000 0.413 226 I N 0.687 121.239 120.570 -0.030 0.000 2.286 226 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 226 I C 2.691 178.794 176.117 -0.023 0.000 1.104 226 I CA 1.213 62.494 61.300 -0.031 0.000 1.397 226 I CB -0.415 37.569 38.000 -0.027 0.000 1.072 226 I HN 0.099 nan 8.210 nan 0.000 0.417 227 A N 0.548 123.359 122.820 -0.015 0.000 1.969 227 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 227 A C 2.359 179.938 177.584 -0.008 0.000 1.169 227 A CA 1.297 53.329 52.037 -0.008 0.000 0.635 227 A CB -0.696 18.302 19.000 -0.004 0.000 0.810 227 A HN 0.474 nan 8.150 nan 0.000 0.445 228 I N -0.906 119.656 120.570 -0.013 0.000 2.353 228 I HA -0.128 4.042 4.170 -0.001 0.000 0.248 228 I C 2.533 178.640 176.117 -0.018 0.000 1.119 228 I CA 1.203 62.495 61.300 -0.012 0.000 1.417 228 I CB -0.051 37.940 38.000 -0.015 0.000 1.078 228 I HN 0.296 nan 8.210 nan 0.000 0.421 229 A N -0.123 122.680 122.820 -0.030 0.000 1.929 229 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 229 A C 2.210 179.769 177.584 -0.041 0.000 1.176 229 A CA 1.495 53.505 52.037 -0.044 0.000 0.628 229 A CB -0.590 18.372 19.000 -0.063 0.000 0.816 229 A HN 0.520 nan 8.150 nan 0.000 0.444 230 E N -0.855 119.328 120.200 -0.029 0.000 2.038 230 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 230 E C 2.334 178.937 176.600 0.006 0.000 1.000 230 E CA 1.316 57.707 56.400 -0.015 0.000 0.803 230 E CB -0.100 29.598 29.700 -0.003 0.000 0.750 230 E HN 0.474 nan 8.360 nan 0.000 0.448 231 Q N 0.570 120.376 119.800 0.010 0.000 2.061 231 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 231 Q C 1.918 177.936 176.000 0.031 0.000 0.984 231 Q CA 1.508 57.325 55.803 0.023 0.000 0.846 231 Q CB -0.319 28.429 28.738 0.016 0.000 0.902 231 Q HN 0.347 nan 8.270 nan 0.000 0.421 232 E N -0.262 119.948 120.200 0.016 0.000 2.187 232 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 232 E C 2.027 178.657 176.600 0.049 0.000 1.004 232 E CA 1.035 57.448 56.400 0.021 0.000 0.813 232 E CB -0.025 29.673 29.700 -0.004 0.000 0.736 232 E HN 0.294 nan 8.360 nan 0.000 0.468 233 L N 0.077 121.324 121.223 0.041 0.000 2.034 233 L HA -0.140 4.199 4.340 -0.001 0.000 0.203 233 L C 2.040 179.051 176.870 0.235 0.000 1.074 233 L CA 1.216 56.119 54.840 0.104 0.000 0.748 233 L CB -0.573 41.460 42.059 -0.044 0.000 0.905 233 L HN 0.093 nan 8.230 nan 0.000 0.439 234 N N 0.373 119.168 118.700 0.158 0.000 2.258 234 N HA -0.212 4.528 4.740 -0.001 0.000 0.187 234 N C 1.531 177.110 175.510 0.114 0.000 1.012 234 N CA 1.186 54.323 53.050 0.144 0.000 0.870 234 N CB -0.253 38.290 38.487 0.094 0.000 0.977 234 N HN 0.410 nan 8.380 nan 0.000 0.434 235 E N 0.066 120.325 120.200 0.099 0.000 2.347 235 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 235 E C 0.976 177.628 176.600 0.087 0.000 1.008 235 E CA 0.637 57.081 56.400 0.075 0.000 0.852 235 E CB 0.105 29.839 29.700 0.057 0.000 0.783 235 E HN 0.435 nan 8.360 nan 0.000 0.505 236 K N -0.895 119.592 120.400 0.146 0.000 2.353 236 K HA 0.148 4.467 4.320 -0.001 0.000 0.195 236 K C 0.942 177.579 176.600 0.061 0.000 1.031 236 K CA 0.495 56.870 56.287 0.147 0.000 1.079 236 K CB 1.287 33.952 32.500 0.275 0.000 0.857 236 K HN 0.173 nan 8.250 nan 0.000 0.535 237 G N 0.966 109.806 108.800 0.067 0.000 2.192 237 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.193 237 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.193 237 G C 0.001 174.855 174.900 -0.077 0.000 0.999 237 G CA -0.608 44.466 45.100 -0.043 0.000 0.659 237 G HN 0.104 nan 8.290 nan 0.000 0.503 238 F N 0.453 120.435 119.950 0.054 0.000 2.352 238 F HA 0.727 5.254 4.527 -0.001 0.000 0.304 238 F C 1.249 177.102 175.800 0.089 0.000 1.215 238 F CA -0.407 57.639 58.000 0.077 0.000 1.121 238 F CB 0.626 39.667 39.000 0.068 0.000 1.329 238 F HN -0.055 nan 8.300 nan 0.000 0.528 239 R N 1.092 121.816 120.500 0.373 0.000 2.422 239 R HA 0.580 4.920 4.340 -0.001 0.000 0.307 239 R C -0.948 175.529 176.300 0.296 0.000 1.004 239 R CA -0.625 55.636 56.100 0.267 0.000 0.882 239 R CB 1.064 31.491 30.300 0.210 0.000 1.164 239 R HN 0.788 nan 8.270 nan 0.000 0.489 240 A N 2.338 125.275 122.820 0.194 0.000 2.547 240 A HA -0.035 4.284 4.320 -0.001 0.000 0.233 240 A C 0.493 178.193 177.584 0.194 0.000 1.067 240 A CA 0.281 52.401 52.037 0.139 0.000 0.763 240 A CB 0.270 19.313 19.000 0.072 0.000 1.007 240 A HN 0.901 nan 8.150 nan 0.000 0.506 241 D N -0.925 119.566 120.400 0.151 0.000 2.932 241 D HA 0.131 4.770 4.640 -0.001 0.000 0.294 241 D C -0.786 175.573 176.300 0.097 0.000 1.119 241 D CA 0.669 54.781 54.000 0.187 0.000 0.980 241 D CB 0.629 41.532 40.800 0.172 0.000 1.361 241 D HN 0.539 nan 8.370 nan 0.000 0.466 242 D N -0.462 119.963 120.400 0.042 0.000 2.787 242 D HA 0.368 5.007 4.640 -0.001 0.000 0.215 242 D C -1.369 174.922 176.300 -0.015 0.000 1.246 242 D CA -0.344 53.668 54.000 0.019 0.000 0.798 242 D CB 1.376 42.193 40.800 0.027 0.000 1.649 242 D HN 0.066 nan 8.370 nan 0.000 0.507 243 I N 2.258 122.815 120.570 -0.022 0.000 2.582 243 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 243 I C -0.649 175.442 176.117 -0.043 0.000 1.066 243 I CA -0.699 60.574 61.300 -0.044 0.000 1.053 243 I CB 2.160 40.129 38.000 -0.053 0.000 1.241 243 I HN 0.191 nan 8.210 nan 0.000 0.421 244 Q N 5.266 125.029 119.800 -0.061 0.000 2.397 244 Q HA 0.706 5.046 4.340 -0.001 0.000 0.275 244 Q C -1.511 174.438 176.000 -0.084 0.000 1.090 244 Q CA -0.615 55.151 55.803 -0.062 0.000 0.809 244 Q CB 3.375 32.080 28.738 -0.055 0.000 1.362 244 Q HN 0.421 nan 8.270 nan 0.000 0.431 245 I N 1.447 121.975 120.570 -0.070 0.000 2.418 245 I HA 0.505 4.675 4.170 -0.001 0.000 0.287 245 I C -0.596 175.481 176.117 -0.066 0.000 1.008 245 I CA -0.461 60.794 61.300 -0.075 0.000 1.104 245 I CB 1.102 39.066 38.000 -0.060 0.000 1.264 245 I HN 0.360 nan 8.210 nan 0.000 0.438 246 R N 2.687 123.139 120.500 -0.080 0.000 2.867 246 R HA 0.390 4.729 4.340 -0.001 0.000 0.268 246 R C -1.108 175.162 176.300 -0.051 0.000 1.014 246 R CA -1.074 54.989 56.100 -0.062 0.000 0.946 246 R CB 1.485 31.742 30.300 -0.072 0.000 1.208 246 R HN 0.474 nan 8.270 nan 0.000 0.477 247 D N 1.169 121.551 120.400 -0.031 0.000 2.382 247 D HA 0.083 4.723 4.640 -0.001 0.000 0.259 247 D C 0.817 177.107 176.300 -0.017 0.000 1.224 247 D CA 0.213 54.201 54.000 -0.020 0.000 0.894 247 D CB 1.349 42.142 40.800 -0.011 0.000 1.127 247 D HN 0.565 nan 8.370 nan 0.000 0.487 248 A N 4.392 127.203 122.820 -0.016 0.000 2.015 248 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 248 A C 1.590 179.185 177.584 0.018 0.000 1.163 248 A CA 1.093 53.129 52.037 -0.002 0.000 0.646 248 A CB 0.096 19.096 19.000 -0.001 0.000 0.806 248 A HN 0.569 nan 8.150 nan 0.000 0.448 249 D N -1.088 119.317 120.400 0.008 0.000 2.216 249 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 249 D C 2.102 178.404 176.300 0.002 0.000 0.960 249 D CA 1.892 55.896 54.000 0.007 0.000 0.861 249 D CB -0.342 40.461 40.800 0.005 0.000 0.985 249 D HN 0.605 nan 8.370 nan 0.000 0.493 250 T N -1.680 112.876 114.554 0.002 0.000 3.037 250 T HA 0.117 4.466 4.350 -0.001 0.000 0.251 250 T C 1.367 176.070 174.700 0.005 0.000 1.079 250 T CA -0.121 61.979 62.100 -0.000 0.000 1.067 250 T CB 0.221 69.089 68.868 -0.001 0.000 0.948 250 T HN 0.133 nan 8.240 nan 0.000 0.496 251 L N 0.283 121.515 121.223 0.015 0.000 4.040 251 L HA -0.152 4.188 4.340 -0.001 0.000 0.410 251 L C -0.091 176.790 176.870 0.018 0.000 1.187 251 L CA 0.199 55.058 54.840 0.031 0.000 0.956 251 L CB -2.041 40.055 42.059 0.062 0.000 2.022 251 L HN 0.445 nan 8.230 nan 0.000 0.897 252 L N -1.590 119.636 121.223 0.005 0.000 2.343 252 L HA 0.556 4.895 4.340 -0.001 0.000 0.264 252 L C 0.759 177.626 176.870 -0.006 0.000 1.050 252 L CA -1.079 53.763 54.840 0.003 0.000 0.956 252 L CB 0.497 42.558 42.059 0.003 0.000 1.576 252 L HN -0.184 nan 8.230 nan 0.000 0.521 253 E N 0.816 121.013 120.200 -0.005 0.000 2.422 253 E HA 0.161 4.510 4.350 -0.001 0.000 0.260 253 E C -0.438 176.156 176.600 -0.011 0.000 1.108 253 E CA -0.177 56.217 56.400 -0.010 0.000 0.943 253 E CB 0.298 29.994 29.700 -0.007 0.000 0.961 253 E HN 0.142 nan 8.360 nan 0.000 0.443 254 L N 1.221 122.435 121.223 -0.014 0.000 2.461 254 L HA 0.167 4.507 4.340 -0.001 0.000 0.259 254 L C 1.008 177.872 176.870 -0.009 0.000 1.248 254 L CA 0.610 55.442 54.840 -0.013 0.000 0.823 254 L CB -0.383 41.667 42.059 -0.015 0.000 1.111 254 L HN 0.830 nan 8.230 nan 0.000 0.516 255 T N -2.359 112.191 114.554 -0.008 0.000 2.669 255 T HA 0.384 4.734 4.350 -0.001 0.000 0.283 255 T C 0.430 175.127 174.700 -0.006 0.000 1.019 255 T CA -0.623 61.474 62.100 -0.006 0.000 1.039 255 T CB 1.124 69.990 68.868 -0.004 0.000 1.374 255 T HN 0.330 nan 8.240 nan 0.000 0.523 256 E N 0.500 120.697 120.200 -0.004 0.000 2.489 256 E HA 0.138 4.487 4.350 -0.001 0.000 0.193 256 E C 1.682 178.280 176.600 -0.004 0.000 1.057 256 E CA 0.831 57.229 56.400 -0.004 0.000 0.866 256 E CB -0.223 29.474 29.700 -0.004 0.000 0.916 256 E HN 0.807 nan 8.360 nan 0.000 0.500 257 T N -2.649 111.903 114.554 -0.003 0.000 3.023 257 T HA 0.062 4.412 4.350 -0.001 0.000 0.249 257 T C 1.132 175.831 174.700 -0.002 0.000 1.050 257 T CA -0.077 62.021 62.100 -0.002 0.000 1.088 257 T CB -0.234 68.633 68.868 -0.001 0.000 0.946 257 T HN 0.082 nan 8.240 nan 0.000 0.480 258 S N 1.687 117.385 115.700 -0.004 0.000 2.554 258 S HA 0.230 4.700 4.470 -0.001 0.000 0.290 258 S C 0.760 175.357 174.600 -0.004 0.000 1.309 258 S CA -0.415 57.783 58.200 -0.004 0.000 1.047 258 S CB 1.205 64.401 63.200 -0.007 0.000 0.828 258 S HN 0.259 nan 8.310 nan 0.000 0.509 259 K N 1.162 121.561 120.400 -0.002 0.000 2.380 259 K HA 0.292 4.611 4.320 -0.001 0.000 0.200 259 K C 0.240 176.839 176.600 -0.001 0.000 1.201 259 K CA 0.422 56.708 56.287 -0.001 0.000 0.916 259 K CB 0.418 32.919 32.500 0.003 0.000 1.187 259 K HN 0.678 nan 8.250 nan 0.000 0.498 260 R N 0.316 120.815 120.500 -0.001 0.000 2.445 260 R HA 0.645 4.984 4.340 -0.001 0.000 0.308 260 R C -1.115 175.179 176.300 -0.011 0.000 0.961 260 R CA -0.500 55.598 56.100 -0.002 0.000 0.862 260 R CB 1.917 32.221 30.300 0.006 0.000 1.144 260 R HN 0.206 nan 8.270 nan 0.000 0.447 261 A N 2.280 125.088 122.820 -0.020 0.000 2.281 261 A HA 0.688 5.007 4.320 -0.001 0.000 0.329 261 A C -1.072 176.481 177.584 -0.051 0.000 1.122 261 A CA -0.611 51.405 52.037 -0.035 0.000 0.850 261 A CB 1.784 20.761 19.000 -0.038 0.000 1.207 261 A HN 0.455 nan 8.150 nan 0.000 0.495 262 V N 1.791 121.655 119.914 -0.082 0.000 2.668 262 V HA 0.541 4.660 4.120 -0.001 0.000 0.304 262 V C -1.303 174.694 176.094 -0.162 0.000 1.071 262 V CA -0.445 61.776 62.300 -0.131 0.000 0.894 262 V CB 1.404 33.115 31.823 -0.186 0.000 1.008 262 V HN 0.704 nan 8.190 nan 0.000 0.425 263 I N 7.286 127.763 120.570 -0.155 0.000 2.354 263 I HA 0.478 4.648 4.170 -0.001 0.000 0.292 263 I C -0.599 175.410 176.117 -0.180 0.000 0.989 263 I CA -0.458 60.754 61.300 -0.146 0.000 1.188 263 I CB 1.546 39.477 38.000 -0.115 0.000 1.342 263 I HN 0.352 nan 8.210 nan 0.000 0.457 264 L N 6.589 127.703 121.223 -0.182 0.000 2.316 264 L HA 0.778 5.117 4.340 -0.001 0.000 0.280 264 L C -0.100 176.707 176.870 -0.105 0.000 1.006 264 L CA -0.497 54.237 54.840 -0.176 0.000 0.836 264 L CB 1.351 43.277 42.059 -0.222 0.000 1.221 264 L HN 0.671 nan 8.230 nan 0.000 0.418 265 A N 3.056 125.823 122.820 -0.087 0.000 2.356 265 A HA 0.991 5.310 4.320 -0.001 0.000 0.323 265 A C -0.661 176.876 177.584 -0.078 0.000 1.119 265 A CA -0.448 51.539 52.037 -0.084 0.000 0.790 265 A CB 1.923 20.860 19.000 -0.105 0.000 1.273 265 A HN 0.769 nan 8.150 nan 0.000 0.452 266 A N 0.095 122.864 122.820 -0.085 0.000 2.488 266 A HA 0.927 5.246 4.320 -0.001 0.000 0.298 266 A C -0.530 176.987 177.584 -0.112 0.000 1.044 266 A CA 0.122 52.094 52.037 -0.108 0.000 0.693 266 A CB 1.335 20.280 19.000 -0.092 0.000 1.272 266 A HN 2.608 nan 8.150 nan 0.000 0.402 267 A N 0.658 123.388 122.820 -0.151 0.000 2.589 267 A HA 0.696 5.015 4.320 -0.001 0.000 0.296 267 A C -1.694 175.874 177.584 -0.027 0.000 1.062 267 A CA -0.542 51.472 52.037 -0.040 0.000 0.686 267 A CB 0.570 19.531 19.000 -0.064 0.000 1.282 267 A HN 0.988 nan 8.150 nan 0.000 0.404 268 W N 0.264 121.659 121.300 0.158 0.000 2.303 268 W HA 0.617 5.277 4.660 -0.001 0.000 0.334 268 W C -0.116 176.522 176.519 0.199 0.000 1.197 268 W CA -0.114 57.321 57.345 0.149 0.000 1.262 268 W CB 1.364 30.877 29.460 0.089 0.000 1.153 268 W HN 0.430 nan 8.180 nan 0.000 0.596 269 L N 3.780 125.221 121.223 0.364 0.000 2.489 269 L HA 0.478 4.817 4.340 -0.001 0.000 0.257 269 L C 0.553 177.510 176.870 0.146 0.000 1.215 269 L CA 0.608 55.539 54.840 0.152 0.000 0.915 269 L CB 0.262 42.348 42.059 0.045 0.000 1.146 269 L HN 0.775 nan 8.230 nan 0.000 0.494 270 G N 2.587 111.472 108.800 0.142 0.000 2.602 270 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.310 270 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.310 270 G C 0.703 175.721 174.900 0.196 0.000 1.183 270 G CA 0.790 45.959 45.100 0.115 0.000 0.979 270 G HN 0.534 nan 8.290 nan 0.000 0.545 271 Q N 0.429 120.331 119.800 0.170 0.000 1.994 271 Q HA 0.418 4.757 4.340 -0.001 0.000 0.198 271 Q C 1.968 178.184 176.000 0.360 0.000 0.976 271 Q CA 1.146 57.073 55.803 0.206 0.000 0.828 271 Q CB -0.167 28.645 28.738 0.123 0.000 0.894 271 Q HN 1.061 nan 8.270 nan 0.000 0.432 272 A N 1.366 124.329 122.820 0.240 0.000 2.351 272 A HA 0.322 4.641 4.320 -0.001 0.000 0.257 272 A C -0.243 177.346 177.584 0.009 0.000 1.087 272 A CA -0.282 51.836 52.037 0.135 0.000 0.798 272 A CB 0.362 19.406 19.000 0.074 0.000 1.033 272 A HN 0.248 nan 8.150 nan 0.000 0.488 273 R N 2.581 122.854 120.500 -0.378 0.000 2.360 273 R HA 0.551 4.891 4.340 -0.001 0.000 0.318 273 R C -1.475 174.587 176.300 -0.397 0.000 0.950 273 R CA -0.436 55.174 56.100 -0.817 0.000 0.837 273 R CB 0.460 29.726 30.300 -1.725 0.000 1.165 273 R HN 0.717 nan 8.270 nan 0.000 0.458 274 L N 5.963 127.046 121.223 -0.233 0.000 2.357 274 L HA 0.541 4.880 4.340 -0.001 0.000 0.273 274 L C -0.014 176.782 176.870 -0.122 0.000 1.080 274 L CA -0.863 53.914 54.840 -0.106 0.000 0.803 274 L CB 1.456 43.523 42.059 0.012 0.000 1.174 274 L HN 0.580 nan 8.230 nan 0.000 0.443 275 I N 1.179 121.704 120.570 -0.075 0.000 2.785 275 I HA 0.522 4.691 4.170 -0.001 0.000 0.302 275 I C -0.856 175.252 176.117 -0.014 0.000 1.069 275 I CA -0.501 60.767 61.300 -0.054 0.000 1.045 275 I CB 2.461 40.440 38.000 -0.035 0.000 1.236 275 I HN 0.532 nan 8.210 nan 0.000 0.429 276 D N 1.953 122.349 120.400 -0.006 0.000 2.665 276 D HA 0.482 5.121 4.640 -0.001 0.000 0.287 276 D C -1.902 174.405 176.300 0.012 0.000 1.266 276 D CA -0.391 53.625 54.000 0.026 0.000 0.830 276 D CB 2.712 43.543 40.800 0.052 0.000 1.356 276 D HN 0.756 nan 8.370 nan 0.000 0.437 277 N N -0.507 118.212 118.700 0.032 0.000 2.823 277 N HA 0.478 5.217 4.740 -0.001 0.000 0.251 277 N C -1.757 173.767 175.510 0.023 0.000 1.392 277 N CA -0.794 52.245 53.050 -0.020 0.000 0.864 277 N CB 2.250 40.692 38.487 -0.075 0.000 1.481 277 N HN 0.267 nan 8.380 nan 0.000 0.508 278 Q N 0.316 120.105 119.800 -0.019 0.000 2.353 278 Q HA 0.557 4.897 4.340 -0.001 0.000 0.275 278 Q C -1.701 174.288 176.000 -0.019 0.000 1.029 278 Q CA -0.663 55.148 55.803 0.013 0.000 0.848 278 Q CB 2.015 30.750 28.738 -0.006 0.000 1.390 278 Q HN 0.743 nan 8.270 nan 0.000 0.401 279 S N 1.152 116.858 115.700 0.009 0.000 2.537 279 S HA 0.778 5.248 4.470 -0.001 0.000 0.301 279 S C -1.357 173.243 174.600 -0.000 0.000 1.092 279 S CA -0.615 57.585 58.200 -0.001 0.000 1.048 279 S CB 1.888 65.101 63.200 0.023 0.000 1.053 279 S HN 0.453 nan 8.310 nan 0.000 0.501 280 V N 2.285 122.193 119.914 -0.010 0.000 2.971 280 V HA 0.680 4.799 4.120 -0.001 0.000 0.309 280 V C -0.779 175.311 176.094 -0.007 0.000 1.130 280 V CA -0.282 62.012 62.300 -0.010 0.000 0.964 280 V CB 2.483 34.292 31.823 -0.024 0.000 1.029 280 V HN 0.910 nan 8.190 nan 0.000 0.427 281 T N 6.034 120.587 114.554 -0.002 0.000 2.945 281 T HA 0.808 5.158 4.350 -0.001 0.000 0.286 281 T C -0.824 173.873 174.700 -0.004 0.000 1.025 281 T CA -0.258 61.841 62.100 -0.000 0.000 1.039 281 T CB 1.483 70.354 68.868 0.005 0.000 1.068 281 T HN 0.492 nan 8.240 nan 0.000 0.497 282 L N 0.000 121.221 121.223 -0.004 0.000 2.949 282 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 282 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 282 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502