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 3ct4_1_C DATA FIRST_RESID 4 DATA SEQUENCE EKIINQPQDV VSEMLDGLTY AYGDLIEKVP DFEIIQRKSP KSGKVALVSG DATA SEQUENCE GGSGHEPAHA GFVGEGMLSA AVCGAIFTSP TPDQIYEAIK SADEGAGVLL DATA SEQUENCE IIKNYLGDVM NFEMAREMAE MEEIKVEQII VDDDIAVENS LYTQGRRGVA DATA SEQUENCE GTVLVHKILG AAAHQEASLD EIKDLADKVV KNIKTIGLAL SAATVPXXXX DATA SEQUENCE XXXXXXDNEI EYGVGIHSEP GYRREKMKTS YELATELVGK LKEEFKFEAG DATA SEQUENCE QKYGILVNGM GATPLMEQFI FMNDVAKLLT EENIEILFKK VGNYMTSIDM DATA SEQUENCE AGLSLTMIKL EDDQWLKNLN EDVKTISW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.586 176.600 -0.024 0.000 1.382 4 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 4 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 5 K N 1.364 121.748 120.400 -0.027 0.000 2.318 5 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 5 K C -0.758 175.825 176.600 -0.029 0.000 0.942 5 K CA -0.554 55.714 56.287 -0.032 0.000 0.808 5 K CB 2.459 34.934 32.500 -0.042 0.000 1.189 5 K HN 0.008 nan 8.250 nan 0.000 0.428 6 I N 5.256 125.809 120.570 -0.029 0.000 2.256 6 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 6 I C 0.091 176.190 176.117 -0.030 0.000 1.127 6 I CA -0.206 61.079 61.300 -0.026 0.000 1.247 6 I CB -0.326 37.661 38.000 -0.022 0.000 1.460 6 I HN 0.486 nan 8.210 nan 0.000 0.511 7 I N 1.950 122.501 120.570 -0.031 0.000 3.279 7 I HA 0.614 4.784 4.170 -0.000 0.000 0.315 7 I C -0.780 175.318 176.117 -0.031 0.000 1.225 7 I CA -0.950 60.329 61.300 -0.034 0.000 0.947 7 I CB 1.972 39.947 38.000 -0.041 0.000 1.293 7 I HN 0.131 nan 8.210 nan 0.000 0.468 8 N N 0.331 119.012 118.700 -0.032 0.000 2.104 8 N HA 0.235 4.975 4.740 -0.000 0.000 0.225 8 N C -0.581 174.912 175.510 -0.029 0.000 1.309 8 N CA -0.356 52.676 53.050 -0.029 0.000 0.944 8 N CB -0.131 38.338 38.487 -0.029 0.000 1.225 8 N HN 0.610 nan 8.380 nan 0.000 0.350 9 Q N 1.501 121.284 119.800 -0.028 0.000 2.293 9 Q HA 0.162 4.502 4.340 -0.000 0.000 0.263 9 Q C -1.608 174.373 176.000 -0.032 0.000 1.002 9 Q CA -1.477 54.309 55.803 -0.028 0.000 0.910 9 Q CB 1.114 29.837 28.738 -0.025 0.000 1.185 9 Q HN 0.246 nan 8.270 nan 0.000 0.401 10 P HA -0.277 nan 4.420 nan 0.000 0.218 10 P C 0.949 178.225 177.300 -0.041 0.000 1.147 10 P CA 1.399 64.474 63.100 -0.041 0.000 0.827 10 P CB 0.180 31.856 31.700 -0.039 0.000 0.778 11 Q N -1.659 118.122 119.800 -0.033 0.000 2.403 11 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 11 Q C 0.262 176.245 176.000 -0.028 0.000 0.932 11 Q CA 1.033 56.818 55.803 -0.029 0.000 0.945 11 Q CB -0.353 28.371 28.738 -0.024 0.000 1.045 11 Q HN 0.222 nan 8.270 nan 0.000 0.511 12 D N 1.067 121.449 120.400 -0.029 0.000 2.398 12 D HA 0.009 4.649 4.640 -0.000 0.000 0.210 12 D C 1.899 178.183 176.300 -0.028 0.000 1.094 12 D CA 0.486 54.470 54.000 -0.027 0.000 0.839 12 D CB 0.748 41.532 40.800 -0.026 0.000 0.963 12 D HN 0.207 nan 8.370 nan 0.000 0.506 13 V N -1.100 118.793 119.914 -0.035 0.000 2.392 13 V HA -0.225 3.894 4.120 -0.000 0.000 0.249 13 V C 2.063 178.139 176.094 -0.030 0.000 1.059 13 V CA 1.322 63.598 62.300 -0.039 0.000 1.051 13 V CB -1.058 30.729 31.823 -0.059 0.000 0.658 13 V HN 0.030 nan 8.190 nan 0.000 0.455 14 V N 1.953 121.853 119.914 -0.025 0.000 2.323 14 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 14 V C 3.088 179.184 176.094 0.004 0.000 1.041 14 V CA 2.340 64.635 62.300 -0.008 0.000 1.025 14 V CB -0.728 31.096 31.823 0.001 0.000 0.656 14 V HN 0.830 nan 8.190 nan 0.000 0.451 15 S N 0.088 115.787 115.700 -0.001 0.000 2.368 15 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 15 S C 1.834 176.436 174.600 0.003 0.000 1.029 15 S CA 1.538 59.739 58.200 0.003 0.000 0.988 15 S CB -0.513 62.683 63.200 -0.007 0.000 0.838 15 S HN 0.679 nan 8.310 nan 0.000 0.462 16 E N 0.936 121.131 120.200 -0.007 0.000 2.110 16 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 16 E C 2.093 178.694 176.600 0.001 0.000 0.988 16 E CA 1.368 57.762 56.400 -0.010 0.000 0.804 16 E CB -0.291 29.397 29.700 -0.021 0.000 0.745 16 E HN 0.697 nan 8.360 nan 0.000 0.458 17 M N 0.742 120.344 119.600 0.004 0.000 2.099 17 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 17 M C 1.996 178.319 176.300 0.038 0.000 1.067 17 M CA 1.500 56.809 55.300 0.016 0.000 1.124 17 M CB 0.009 32.612 32.600 0.006 0.000 1.353 17 M HN 0.087 nan 8.290 nan 0.000 0.410 18 L N 0.187 121.433 121.223 0.038 0.000 2.131 18 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 18 L C 1.856 178.765 176.870 0.065 0.000 1.092 18 L CA 1.058 55.930 54.840 0.054 0.000 0.759 18 L CB -0.946 41.145 42.059 0.052 0.000 0.903 18 L HN 0.324 nan 8.230 nan 0.000 0.435 19 D N 0.032 120.462 120.400 0.050 0.000 2.149 19 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 19 D C 2.140 178.490 176.300 0.083 0.000 0.972 19 D CA 1.326 55.359 54.000 0.055 0.000 0.835 19 D CB -0.192 40.620 40.800 0.020 0.000 0.966 19 D HN 0.291 nan 8.370 nan 0.000 0.476 20 G N 0.634 109.476 108.800 0.070 0.000 2.408 20 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 20 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 20 G C 1.581 176.578 174.900 0.161 0.000 1.150 20 G CA 0.354 45.514 45.100 0.100 0.000 0.776 20 G HN 0.219 nan 8.290 nan 0.000 0.542 21 L N 1.596 122.903 121.223 0.141 0.000 2.017 21 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 21 L C 3.208 180.197 176.870 0.199 0.000 1.073 21 L CA 2.811 57.761 54.840 0.183 0.000 0.745 21 L CB -0.935 41.200 42.059 0.125 0.000 0.894 21 L HN 0.369 nan 8.230 nan 0.000 0.432 22 T N -3.571 111.073 114.554 0.150 0.000 2.904 22 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 22 T C 1.962 176.731 174.700 0.115 0.000 1.059 22 T CA 1.374 63.551 62.100 0.127 0.000 1.137 22 T CB -1.083 67.846 68.868 0.103 0.000 0.879 22 T HN 0.483 nan 8.240 nan 0.000 0.467 23 Y N 2.257 122.566 120.300 0.015 0.000 2.128 23 Y HA 0.011 4.561 4.550 -0.000 0.000 0.284 23 Y C 2.739 178.598 175.900 -0.069 0.000 1.154 23 Y CA 1.406 59.495 58.100 -0.019 0.000 1.149 23 Y CB -0.657 37.789 38.460 -0.023 0.000 0.976 23 Y HN 0.308 nan 8.280 nan 0.000 0.505 24 A N -1.029 121.715 122.820 -0.127 0.000 1.897 24 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 24 A C 0.616 177.820 177.584 -0.634 0.000 1.181 24 A CA 1.213 52.981 52.037 -0.449 0.000 0.620 24 A CB -0.768 18.007 19.000 -0.375 0.000 0.821 24 A HN 0.602 nan 8.150 nan 0.000 0.443 25 Y N -0.028 120.241 120.300 -0.052 0.000 2.617 25 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 25 Y C 1.207 177.091 175.900 -0.026 0.000 0.946 25 Y CA -0.757 57.322 58.100 -0.036 0.000 1.241 25 Y CB 0.166 38.620 38.460 -0.010 0.000 1.226 25 Y HN 0.235 nan 8.280 nan 0.000 0.582 26 G N 1.256 110.073 108.800 0.028 0.000 2.230 26 G HA2 0.102 4.062 3.960 -0.000 0.000 0.282 26 G HA3 0.102 4.062 3.960 -0.000 0.000 0.282 26 G C 0.468 175.397 174.900 0.048 0.000 0.999 26 G CA 1.324 46.440 45.100 0.026 0.000 1.326 26 G HN 0.689 nan 8.290 nan 0.000 0.397 27 D N 0.326 120.765 120.400 0.066 0.000 3.432 27 D HA -0.108 4.531 4.640 -0.000 0.000 0.545 27 D C 0.047 176.383 176.300 0.060 0.000 0.501 27 D CA -0.035 54.005 54.000 0.066 0.000 1.001 27 D CB -0.746 40.111 40.800 0.095 0.000 1.479 27 D HN 0.320 nan 8.370 nan 0.000 0.251 28 L N 1.639 122.904 121.223 0.069 0.000 2.279 28 L HA 0.740 5.080 4.340 -0.000 0.000 0.262 28 L C -0.063 176.841 176.870 0.057 0.000 1.019 28 L CA -1.034 53.841 54.840 0.057 0.000 0.823 28 L CB 1.805 43.900 42.059 0.060 0.000 1.358 28 L HN 0.190 nan 8.230 nan 0.000 0.432 29 I N -2.672 117.928 120.570 0.051 0.000 2.894 29 I HA 0.563 4.733 4.170 -0.000 0.000 0.302 29 I C -0.905 175.245 176.117 0.056 0.000 1.188 29 I CA -0.747 60.584 61.300 0.052 0.000 1.014 29 I CB 2.226 40.252 38.000 0.042 0.000 1.242 29 I HN 0.544 nan 8.210 nan 0.000 0.430 30 E N 4.217 124.454 120.200 0.062 0.000 2.200 30 E HA 0.258 4.608 4.350 -0.000 0.000 0.283 30 E C -0.800 175.846 176.600 0.077 0.000 1.015 30 E CA -0.710 55.733 56.400 0.071 0.000 0.819 30 E CB 1.134 30.877 29.700 0.072 0.000 1.081 30 E HN 0.495 nan 8.360 nan 0.000 0.397 31 K N 2.377 122.831 120.400 0.090 0.000 2.484 31 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 31 K C -0.062 176.633 176.600 0.158 0.000 1.013 31 K CA -0.179 56.172 56.287 0.108 0.000 1.029 31 K CB 0.377 32.932 32.500 0.092 0.000 0.902 31 K HN 0.395 nan 8.250 nan 0.000 0.481 32 V N 3.479 123.473 119.914 0.133 0.000 3.393 32 V HA -0.148 3.972 4.120 -0.000 0.000 0.277 32 V C -1.818 174.338 176.094 0.103 0.000 1.257 32 V CA -0.331 62.042 62.300 0.121 0.000 1.316 32 V CB -1.018 30.896 31.823 0.150 0.000 0.755 32 V HN 0.807 nan 8.190 nan 0.000 0.370 33 P HA -0.110 nan 4.420 nan 0.000 0.142 33 P C 0.364 177.630 177.300 -0.056 0.000 1.110 33 P CA 1.196 64.302 63.100 0.009 0.000 0.901 33 P CB -0.146 31.556 31.700 0.004 0.000 1.666 34 D N -2.525 117.804 120.400 -0.118 0.000 2.486 34 D HA 0.146 4.786 4.640 -0.000 0.000 0.243 34 D C 0.193 176.112 176.300 -0.636 0.000 1.146 34 D CA 0.250 54.020 54.000 -0.384 0.000 0.821 34 D CB 0.419 40.916 40.800 -0.504 0.000 1.201 34 D HN 0.199 nan 8.370 nan 0.000 0.525 35 F N 0.960 120.917 119.950 0.011 0.000 2.540 35 F HA 0.337 4.864 4.527 -0.000 0.000 0.317 35 F C 0.336 176.144 175.800 0.013 0.000 1.104 35 F CA -0.997 57.010 58.000 0.011 0.000 0.913 35 F CB 1.857 40.862 39.000 0.007 0.000 1.170 35 F HN -0.431 nan 8.300 nan 0.000 0.450 36 E N 3.410 123.732 120.200 0.203 0.000 2.261 36 E HA 0.330 4.680 4.350 -0.000 0.000 0.308 36 E C -0.834 175.842 176.600 0.127 0.000 1.400 36 E CA 0.251 56.728 56.400 0.128 0.000 1.542 36 E CB -0.140 29.616 29.700 0.093 0.000 1.369 36 E HN 0.353 nan 8.360 nan 0.000 0.493 37 I N 1.598 122.245 120.570 0.128 0.000 2.465 37 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 37 I C -0.584 175.575 176.117 0.071 0.000 1.014 37 I CA -0.950 60.399 61.300 0.082 0.000 1.093 37 I CB 1.604 39.627 38.000 0.039 0.000 1.267 37 I HN 0.060 nan 8.210 nan 0.000 0.431 38 I N 5.686 126.294 120.570 0.062 0.000 2.330 38 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 38 I C -0.214 175.927 176.117 0.040 0.000 1.001 38 I CA -0.279 61.055 61.300 0.056 0.000 1.193 38 I CB 1.345 39.381 38.000 0.060 0.000 1.345 38 I HN 0.683 nan 8.210 nan 0.000 0.461 39 Q N 6.345 126.165 119.800 0.033 0.000 2.345 39 Q HA 0.495 4.835 4.340 -0.000 0.000 0.268 39 Q C -0.346 175.668 176.000 0.023 0.000 1.054 39 Q CA -0.949 54.865 55.803 0.019 0.000 0.835 39 Q CB 2.594 31.337 28.738 0.007 0.000 1.339 39 Q HN 0.690 nan 8.270 nan 0.000 0.447 40 R N 2.144 122.654 120.500 0.017 0.000 2.490 40 R HA 0.182 4.522 4.340 -0.000 0.000 0.280 40 R C -0.062 176.250 176.300 0.021 0.000 1.077 40 R CA -0.268 55.845 56.100 0.021 0.000 1.065 40 R CB 0.696 31.006 30.300 0.017 0.000 1.003 40 R HN 0.590 nan 8.270 nan 0.000 0.470 41 K N 1.104 121.520 120.400 0.026 0.000 2.432 41 K HA -0.024 4.296 4.320 -0.000 0.000 0.196 41 K C 0.422 177.035 176.600 0.022 0.000 1.038 41 K CA 0.310 56.611 56.287 0.024 0.000 0.986 41 K CB 0.200 32.717 32.500 0.028 0.000 0.782 41 K HN 0.605 nan 8.250 nan 0.000 0.485 42 S N 2.612 118.326 115.700 0.024 0.000 2.575 42 S HA 0.039 4.508 4.470 -0.000 0.000 0.295 42 S C -2.374 172.240 174.600 0.023 0.000 1.267 42 S CA -1.333 56.882 58.200 0.026 0.000 1.074 42 S CB 0.247 63.465 63.200 0.031 0.000 0.829 42 S HN -0.022 nan 8.310 nan 0.000 0.497 43 P HA 0.105 nan 4.420 nan 0.000 0.265 43 P C -0.479 176.829 177.300 0.013 0.000 1.193 43 P CA -0.057 63.053 63.100 0.015 0.000 0.765 43 P CB 0.323 32.032 31.700 0.015 0.000 0.823 44 K N 1.467 121.871 120.400 0.006 0.000 2.436 44 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 44 K C 0.361 176.960 176.600 -0.002 0.000 0.999 44 K CA 0.468 56.755 56.287 0.000 0.000 0.980 44 K CB 0.157 32.653 32.500 -0.006 0.000 0.919 44 K HN 0.521 nan 8.250 nan 0.000 0.484 45 S N 0.243 115.939 115.700 -0.006 0.000 2.745 45 S HA 0.248 4.718 4.470 -0.000 0.000 0.232 45 S C 0.593 175.180 174.600 -0.022 0.000 0.804 45 S CA -0.313 57.879 58.200 -0.013 0.000 1.071 45 S CB 0.490 63.682 63.200 -0.014 0.000 1.480 45 S HN 0.971 nan 8.310 nan 0.000 0.467 46 G N 1.604 110.392 108.800 -0.019 0.000 2.179 46 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 46 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 46 G C -0.071 174.813 174.900 -0.026 0.000 1.010 46 G CA 0.300 45.387 45.100 -0.022 0.000 0.736 46 G HN 0.581 nan 8.290 nan 0.000 0.513 47 K N 0.094 120.479 120.400 -0.025 0.000 2.144 47 K HA 0.505 4.825 4.320 -0.000 0.000 0.270 47 K C 0.871 177.461 176.600 -0.018 0.000 1.005 47 K CA -0.794 55.477 56.287 -0.026 0.000 0.932 47 K CB 1.796 34.285 32.500 -0.019 0.000 1.021 47 K HN 0.060 nan 8.250 nan 0.000 0.462 48 V N 2.007 121.911 119.914 -0.018 0.000 2.617 48 V HA -0.033 4.087 4.120 -0.000 0.000 0.304 48 V C 0.586 176.672 176.094 -0.013 0.000 1.040 48 V CA -0.023 62.268 62.300 -0.015 0.000 1.149 48 V CB 0.492 32.306 31.823 -0.015 0.000 0.914 48 V HN 0.820 nan 8.190 nan 0.000 0.487 49 A N 6.970 129.781 122.820 -0.014 0.000 2.309 49 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 49 A C -0.492 177.083 177.584 -0.016 0.000 1.165 49 A CA -0.546 51.482 52.037 -0.015 0.000 0.821 49 A CB 0.328 19.316 19.000 -0.020 0.000 1.102 49 A HN 0.794 nan 8.150 nan 0.000 0.500 50 L N 3.041 124.251 121.223 -0.022 0.000 2.295 50 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 50 L C -0.827 176.025 176.870 -0.031 0.000 1.035 50 L CA -0.731 54.092 54.840 -0.029 0.000 0.806 50 L CB 1.585 43.614 42.059 -0.049 0.000 1.214 50 L HN 0.419 nan 8.230 nan 0.000 0.426 51 V N 2.163 122.074 119.914 -0.005 0.000 2.588 51 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 51 V C -0.220 175.907 176.094 0.054 0.000 1.042 51 V CA -0.291 62.026 62.300 0.028 0.000 0.877 51 V CB 1.917 33.779 31.823 0.065 0.000 0.996 51 V HN 0.859 nan 8.190 nan 0.000 0.425 52 S N 2.020 117.735 115.700 0.024 0.000 2.840 52 S HA 1.019 5.489 4.470 -0.000 0.000 0.307 52 S C -0.262 174.349 174.600 0.017 0.000 1.180 52 S CA 0.248 58.420 58.200 -0.048 0.000 0.846 52 S CB 2.005 65.098 63.200 -0.179 0.000 1.233 52 S HN 1.719 nan 8.310 nan 0.000 0.548 53 G N -0.905 107.731 108.800 -0.272 0.000 2.356 53 G HA2 0.535 4.495 3.960 -0.000 0.000 0.288 53 G HA3 0.535 4.495 3.960 -0.000 0.000 0.288 53 G C -0.210 174.724 174.900 0.056 0.000 1.302 53 G CA 0.211 45.283 45.100 -0.047 0.000 0.887 53 G HN 1.864 nan 8.290 nan 0.000 0.521 54 G N -1.924 107.075 108.800 0.331 0.000 2.368 54 G HA2 0.657 4.617 3.960 -0.000 0.000 0.269 54 G HA3 0.657 4.617 3.960 -0.000 0.000 0.269 54 G C 0.334 175.464 174.900 0.383 0.000 1.291 54 G CA 0.588 45.924 45.100 0.393 0.000 0.903 54 G HN 2.060 nan 8.290 nan 0.000 0.483 55 G N -0.148 108.906 108.800 0.424 0.000 2.614 55 G HA2 0.479 4.439 3.960 -0.000 0.000 0.239 55 G HA3 0.479 4.439 3.960 -0.000 0.000 0.239 55 G C 0.493 175.558 174.900 0.276 0.000 1.240 55 G CA 0.970 46.280 45.100 0.349 0.000 0.842 55 G HN 0.998 nan 8.290 nan 0.000 0.584 56 S N -0.930 114.835 115.700 0.109 0.000 2.614 56 S HA 0.539 5.008 4.470 -0.000 0.000 0.265 56 S C 1.333 175.800 174.600 -0.221 0.000 1.303 56 S CA 0.802 58.998 58.200 -0.007 0.000 1.000 56 S CB 1.215 64.398 63.200 -0.027 0.000 0.935 56 S HN 1.921 nan 8.310 nan 0.000 0.551 57 G N 0.586 109.232 108.800 -0.257 0.000 2.179 57 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 57 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 57 G C 0.127 174.858 174.900 -0.282 0.000 0.990 57 G CA -0.159 44.716 45.100 -0.375 0.000 0.646 57 G HN 0.747 nan 8.290 nan 0.000 0.517 58 H N 0.569 119.704 119.070 0.109 0.000 2.592 58 H HA 0.314 4.870 4.556 -0.000 0.000 0.279 58 H C 0.600 175.936 175.328 0.013 0.000 1.089 58 H CA 0.046 56.135 56.048 0.067 0.000 1.150 58 H CB 0.493 30.281 29.762 0.043 0.000 1.575 58 H HN 0.470 nan 8.280 nan 0.000 0.547 59 E N 2.539 122.774 120.200 0.057 0.000 2.481 59 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 59 E C -1.514 175.076 176.600 -0.017 0.000 0.992 59 E CA -0.938 55.461 56.400 -0.001 0.000 0.938 59 E CB 0.675 30.359 29.700 -0.027 0.000 0.933 59 E HN 0.208 nan 8.360 nan 0.000 0.453 60 P HA 0.066 nan 4.420 nan 0.000 0.253 60 P C -0.538 176.616 177.300 -0.243 0.000 1.260 60 P CA 0.028 63.005 63.100 -0.205 0.000 0.800 60 P CB 0.144 31.626 31.700 -0.364 0.000 1.162 61 A N 1.244 124.049 122.820 -0.025 0.000 2.573 61 A HA 0.029 4.349 4.320 -0.000 0.000 0.250 61 A C 0.680 178.205 177.584 -0.099 0.000 1.049 61 A CA 0.890 52.921 52.037 -0.010 0.000 0.767 61 A CB -0.872 18.022 19.000 -0.177 0.000 0.965 61 A HN 0.395 nan 8.150 nan 0.000 0.514 62 H N 0.319 119.644 119.070 0.425 0.000 4.697 62 H HA -0.283 4.273 4.556 -0.000 0.000 0.066 62 H C 1.823 177.212 175.328 0.103 0.000 0.621 62 H CA 2.306 58.538 56.048 0.306 0.000 0.914 62 H CB -2.148 27.773 29.762 0.265 0.000 0.413 62 H HN 1.175 nan 8.280 nan 0.000 0.811 63 A N 1.826 124.733 122.820 0.145 0.000 1.933 63 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 63 A C 2.576 180.107 177.584 -0.088 0.000 1.175 63 A CA 2.758 54.818 52.037 0.039 0.000 0.628 63 A CB -1.092 17.930 19.000 0.036 0.000 0.814 63 A HN 0.713 nan 8.150 nan 0.000 0.444 64 G N -1.966 106.661 108.800 -0.289 0.000 2.598 64 G HA2 0.061 4.021 3.960 -0.000 0.000 0.215 64 G HA3 0.061 4.021 3.960 -0.000 0.000 0.215 64 G C 0.790 175.414 174.900 -0.459 0.000 1.131 64 G CA 0.530 45.346 45.100 -0.472 0.000 0.785 64 G HN 0.516 nan 8.290 nan 0.000 0.539 65 F N 0.428 120.452 119.950 0.123 0.000 2.708 65 F HA 0.362 4.889 4.527 -0.000 0.000 0.300 65 F C 0.219 176.037 175.800 0.030 0.000 1.118 65 F CA -0.642 57.432 58.000 0.123 0.000 1.307 65 F CB 0.975 40.105 39.000 0.218 0.000 0.986 65 F HN -0.236 nan 8.300 nan 0.000 0.522 66 V N 1.490 121.467 119.914 0.105 0.000 2.368 66 V HA 0.773 4.893 4.120 -0.000 0.000 0.266 66 V C 0.450 176.566 176.094 0.037 0.000 1.045 66 V CA -0.143 62.189 62.300 0.053 0.000 0.899 66 V CB 0.462 32.307 31.823 0.036 0.000 1.006 66 V HN 0.459 nan 8.190 nan 0.000 0.470 67 G N 3.707 112.522 108.800 0.026 0.000 2.328 67 G HA2 0.335 4.295 3.960 -0.000 0.000 0.295 67 G HA3 0.335 4.295 3.960 -0.000 0.000 0.295 67 G C -0.994 173.902 174.900 -0.008 0.000 1.413 67 G CA -0.828 44.281 45.100 0.014 0.000 0.817 67 G HN 0.622 nan 8.290 nan 0.000 0.546 68 E N -0.301 119.891 120.200 -0.014 0.000 2.480 68 E HA 0.371 4.721 4.350 -0.000 0.000 0.258 68 E C 1.411 177.933 176.600 -0.129 0.000 0.984 68 E CA 1.608 57.985 56.400 -0.038 0.000 0.930 68 E CB 0.002 29.684 29.700 -0.029 0.000 0.936 68 E HN 2.051 nan 8.360 nan 0.000 0.466 69 G N 3.324 112.033 108.800 -0.151 0.000 2.234 69 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 69 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 69 G C 0.352 175.156 174.900 -0.161 0.000 0.997 69 G CA 0.524 45.484 45.100 -0.232 0.000 0.623 69 G HN 0.519 nan 8.290 nan 0.000 0.514 70 M N -0.863 118.672 119.600 -0.107 0.000 2.315 70 M HA 0.542 5.022 4.480 -0.000 0.000 0.227 70 M C 0.369 176.632 176.300 -0.061 0.000 1.356 70 M CA -0.627 54.618 55.300 -0.092 0.000 1.829 70 M CB 0.069 32.630 32.600 -0.064 0.000 1.261 70 M HN -0.029 nan 8.290 nan 0.000 0.901 71 L N 0.756 121.942 121.223 -0.061 0.000 2.439 71 L HA 0.141 4.480 4.340 -0.000 0.000 0.269 71 L C 1.152 178.003 176.870 -0.031 0.000 1.179 71 L CA -0.227 54.566 54.840 -0.079 0.000 0.828 71 L CB 0.806 42.794 42.059 -0.119 0.000 1.106 71 L HN 0.604 nan 8.230 nan 0.000 0.467 72 S N 1.210 116.892 115.700 -0.029 0.000 2.377 72 S HA 0.163 4.633 4.470 -0.000 0.000 0.223 72 S C 0.441 175.037 174.600 -0.008 0.000 1.030 72 S CA 0.880 59.072 58.200 -0.014 0.000 0.970 72 S CB 0.178 63.367 63.200 -0.017 0.000 0.830 72 S HN 0.766 nan 8.310 nan 0.000 0.473 73 A N -0.143 122.672 122.820 -0.009 0.000 2.594 73 A HA 0.809 5.128 4.320 -0.000 0.000 0.295 73 A C -1.480 176.117 177.584 0.021 0.000 1.071 73 A CA -0.352 51.688 52.037 0.005 0.000 0.685 73 A CB 1.220 20.215 19.000 -0.008 0.000 1.285 73 A HN 0.402 nan 8.150 nan 0.000 0.405 74 A N 0.446 123.295 122.820 0.049 0.000 2.356 74 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 74 A C -0.347 177.294 177.584 0.095 0.000 1.075 74 A CA -0.100 51.989 52.037 0.086 0.000 0.746 74 A CB 1.178 20.264 19.000 0.143 0.000 1.221 74 A HN 2.174 nan 8.150 nan 0.000 0.443 75 V N -0.059 119.923 119.914 0.113 0.000 2.333 75 V HA 0.548 4.668 4.120 -0.000 0.000 0.274 75 V C -0.324 175.854 176.094 0.140 0.000 1.028 75 V CA -0.796 61.560 62.300 0.093 0.000 0.851 75 V CB -0.029 31.803 31.823 0.015 0.000 1.000 75 V HN 0.800 nan 8.190 nan 0.000 0.456 76 C N 5.754 125.132 119.300 0.129 0.000 2.265 76 C HA 0.806 5.266 4.460 -0.000 0.000 0.332 76 C C 1.374 176.437 174.990 0.121 0.000 1.248 76 C CA 0.082 59.188 59.018 0.145 0.000 1.727 76 C CB -0.116 27.697 27.740 0.122 0.000 2.348 76 C HN 1.189 nan 8.230 nan 0.000 0.519 77 G N 1.950 110.835 108.800 0.141 0.000 2.535 77 G HA2 0.579 4.539 3.960 -0.000 0.000 0.282 77 G HA3 0.579 4.539 3.960 -0.000 0.000 0.282 77 G C 0.180 175.128 174.900 0.080 0.000 1.350 77 G CA -0.090 45.077 45.100 0.112 0.000 1.039 77 G HN 1.085 nan 8.290 nan 0.000 0.509 78 A N -0.908 121.949 122.820 0.061 0.000 2.366 78 A HA 0.435 4.755 4.320 -0.000 0.000 0.250 78 A C 0.753 178.349 177.584 0.020 0.000 1.099 78 A CA -0.442 51.611 52.037 0.027 0.000 0.794 78 A CB 0.017 19.029 19.000 0.020 0.000 1.056 78 A HN 0.489 nan 8.150 nan 0.000 0.499 79 I N 0.812 121.353 120.570 -0.049 0.000 2.821 79 I HA -0.092 4.078 4.170 -0.000 0.000 0.294 79 I C 0.173 176.288 176.117 -0.004 0.000 1.210 79 I CA 0.992 62.200 61.300 -0.154 0.000 1.430 79 I CB -1.183 36.642 38.000 -0.291 0.000 1.356 79 I HN 0.600 nan 8.210 nan 0.000 0.563 80 F N 2.903 122.838 119.950 -0.024 0.000 3.100 80 F HA -0.262 4.264 4.527 -0.000 0.000 0.284 80 F C 0.703 176.529 175.800 0.043 0.000 0.875 80 F CA 0.554 58.624 58.000 0.117 0.000 1.039 80 F CB -2.566 36.498 39.000 0.106 0.000 1.111 80 F HN 0.446 nan 8.300 nan 0.000 0.575 81 T N -1.042 113.641 114.554 0.214 0.000 2.881 81 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 81 T C 0.016 174.801 174.700 0.142 0.000 1.000 81 T CA -0.292 61.875 62.100 0.112 0.000 0.978 81 T CB 2.401 71.313 68.868 0.074 0.000 0.997 81 T HN 0.204 nan 8.240 nan 0.000 0.443 82 S N 3.334 119.111 115.700 0.129 0.000 2.563 82 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 82 S C -2.239 172.444 174.600 0.138 0.000 1.331 82 S CA -0.796 57.514 58.200 0.183 0.000 1.047 82 S CB -0.103 63.214 63.200 0.194 0.000 0.859 82 S HN 0.341 nan 8.310 nan 0.000 0.514 83 P HA 0.166 nan 4.420 nan 0.000 0.270 83 P C -0.395 176.906 177.300 0.002 0.000 1.223 83 P CA -0.336 62.795 63.100 0.051 0.000 0.785 83 P CB 0.186 31.883 31.700 -0.005 0.000 0.923 84 T N -1.035 113.524 114.554 0.009 0.000 2.904 84 T HA 0.237 4.587 4.350 -0.000 0.000 0.290 84 T C -1.919 172.760 174.700 -0.035 0.000 1.018 84 T CA -1.685 60.418 62.100 0.005 0.000 1.075 84 T CB 0.213 69.101 68.868 0.034 0.000 0.986 84 T HN 0.176 nan 8.240 nan 0.000 0.523 85 P HA -0.113 nan 4.420 nan 0.000 0.218 85 P C 1.363 178.661 177.300 -0.004 0.000 1.148 85 P CA 1.030 64.100 63.100 -0.049 0.000 0.822 85 P CB 0.007 31.691 31.700 -0.027 0.000 0.784 86 D N -0.545 119.876 120.400 0.035 0.000 2.117 86 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 86 D C 1.694 178.061 176.300 0.113 0.000 0.982 86 D CA 1.131 55.196 54.000 0.108 0.000 0.828 86 D CB -0.891 39.992 40.800 0.138 0.000 0.967 86 D HN 0.180 nan 8.370 nan 0.000 0.464 87 Q N 0.539 120.395 119.800 0.093 0.000 2.061 87 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 87 Q C 2.818 178.752 176.000 -0.110 0.000 0.984 87 Q CA 0.894 56.726 55.803 0.049 0.000 0.846 87 Q CB -0.211 28.589 28.738 0.103 0.000 0.902 87 Q HN 0.481 nan 8.270 nan 0.000 0.421 88 I N -0.093 120.389 120.570 -0.147 0.000 2.179 88 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 88 I C 2.447 178.475 176.117 -0.148 0.000 1.088 88 I CA 1.328 62.478 61.300 -0.250 0.000 1.357 88 I CB -0.546 37.149 38.000 -0.509 0.000 1.051 88 I HN 0.135 nan 8.210 nan 0.000 0.409 89 Y N 2.253 122.443 120.300 -0.184 0.000 2.165 89 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 89 Y C 2.490 178.283 175.900 -0.179 0.000 1.155 89 Y CA 1.691 59.705 58.100 -0.143 0.000 1.164 89 Y CB -0.214 38.183 38.460 -0.106 0.000 0.978 89 Y HN 0.111 nan 8.280 nan 0.000 0.513 90 E N 0.435 120.402 120.200 -0.387 0.000 2.110 90 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 90 E C 2.389 178.710 176.600 -0.465 0.000 0.988 90 E CA 1.117 57.158 56.400 -0.599 0.000 0.804 90 E CB -0.587 28.551 29.700 -0.937 0.000 0.745 90 E HN 0.622 nan 8.360 nan 0.000 0.458 91 A N 1.019 123.641 122.820 -0.330 0.000 1.929 91 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 91 A C 2.304 179.777 177.584 -0.186 0.000 1.176 91 A CA 0.672 52.582 52.037 -0.212 0.000 0.628 91 A CB -0.490 18.431 19.000 -0.131 0.000 0.816 91 A HN 0.138 nan 8.150 nan 0.000 0.444 92 I N 0.569 121.016 120.570 -0.205 0.000 2.127 92 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 92 I C 2.559 178.556 176.117 -0.200 0.000 1.075 92 I CA 2.078 63.281 61.300 -0.161 0.000 1.334 92 I CB -0.311 37.614 38.000 -0.125 0.000 1.040 92 I HN 0.496 nan 8.210 nan 0.000 0.405 93 K N 0.095 120.295 120.400 -0.334 0.000 2.288 93 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 93 K C 2.040 178.519 176.600 -0.201 0.000 1.048 93 K CA 1.525 57.640 56.287 -0.285 0.000 0.956 93 K CB -0.202 32.052 32.500 -0.410 0.000 0.746 93 K HN 0.114 nan 8.250 nan 0.000 0.461 94 S N -0.076 115.501 115.700 -0.205 0.000 2.501 94 S HA 0.161 4.630 4.470 -0.000 0.000 0.220 94 S C 1.822 176.367 174.600 -0.093 0.000 0.997 94 S CA 0.380 58.497 58.200 -0.139 0.000 0.919 94 S CB 0.016 63.128 63.200 -0.148 0.000 0.778 94 S HN 0.490 nan 8.310 nan 0.000 0.523 95 A N 0.459 123.223 122.820 -0.093 0.000 2.044 95 A HA 0.236 4.556 4.320 -0.000 0.000 0.213 95 A C 0.771 178.326 177.584 -0.048 0.000 1.169 95 A CA 0.018 52.019 52.037 -0.059 0.000 0.724 95 A CB -0.377 18.592 19.000 -0.052 0.000 0.840 95 A HN 0.497 nan 8.150 nan 0.000 0.463 96 D N 0.737 121.102 120.400 -0.058 0.000 2.525 96 D HA 0.043 4.683 4.640 -0.000 0.000 0.235 96 D C 0.547 176.826 176.300 -0.034 0.000 1.137 96 D CA 0.603 54.577 54.000 -0.044 0.000 0.868 96 D CB 0.524 41.293 40.800 -0.051 0.000 1.180 96 D HN 0.463 nan 8.370 nan 0.000 0.465 97 E N 1.367 121.552 120.200 -0.026 0.000 2.562 97 E HA 0.265 4.615 4.350 -0.000 0.000 0.214 97 E C 1.005 177.594 176.600 -0.019 0.000 0.979 97 E CA 0.205 56.593 56.400 -0.021 0.000 1.002 97 E CB 0.854 30.544 29.700 -0.017 0.000 1.048 97 E HN 0.686 nan 8.360 nan 0.000 0.488 98 G N 1.121 109.910 108.800 -0.019 0.000 2.192 98 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.193 98 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.193 98 G C 0.843 175.734 174.900 -0.015 0.000 0.999 98 G CA 0.054 45.144 45.100 -0.016 0.000 0.659 98 G HN 0.337 nan 8.290 nan 0.000 0.503 99 A N -0.124 122.687 122.820 -0.016 0.000 2.431 99 A HA 0.737 5.057 4.320 -0.000 0.000 0.239 99 A C 1.741 179.318 177.584 -0.012 0.000 1.230 99 A CA 1.556 53.584 52.037 -0.014 0.000 0.928 99 A CB 0.140 19.130 19.000 -0.017 0.000 1.006 99 A HN 2.487 nan 8.150 nan 0.000 0.520 100 G N -1.738 107.054 108.800 -0.013 0.000 2.592 100 G HA2 0.185 4.145 3.960 -0.000 0.000 0.684 100 G HA3 0.185 4.145 3.960 -0.000 0.000 0.684 100 G C -0.938 173.955 174.900 -0.012 0.000 1.291 100 G CA -0.391 44.703 45.100 -0.011 0.000 0.891 100 G HN 0.970 nan 8.290 nan 0.000 0.544 101 V N 0.243 120.153 119.914 -0.007 0.000 2.638 101 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 101 V C -0.099 175.999 176.094 0.007 0.000 1.052 101 V CA -0.630 61.668 62.300 -0.004 0.000 0.885 101 V CB 1.623 33.443 31.823 -0.006 0.000 0.999 101 V HN 1.155 nan 8.190 nan 0.000 0.424 102 L N 5.706 126.932 121.223 0.005 0.000 2.296 102 L HA 0.608 4.948 4.340 -0.000 0.000 0.286 102 L C -0.667 176.217 176.870 0.023 0.000 1.023 102 L CA 0.025 54.871 54.840 0.009 0.000 0.812 102 L CB 1.129 43.185 42.059 -0.006 0.000 1.223 102 L HN 0.554 nan 8.230 nan 0.000 0.421 103 L N 6.587 127.835 121.223 0.042 0.000 2.290 103 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 103 L C -0.435 176.423 176.870 -0.019 0.000 1.078 103 L CA -0.202 54.676 54.840 0.063 0.000 0.815 103 L CB 0.943 43.091 42.059 0.148 0.000 1.162 103 L HN 0.582 nan 8.230 nan 0.000 0.435 104 I N 5.411 125.947 120.570 -0.058 0.000 2.330 104 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 104 I C -0.297 175.672 176.117 -0.247 0.000 1.025 104 I CA -0.144 61.114 61.300 -0.071 0.000 1.197 104 I CB 0.956 39.008 38.000 0.087 0.000 1.358 104 I HN 0.440 nan 8.210 nan 0.000 0.467 105 I N 6.355 126.758 120.570 -0.279 0.000 2.433 105 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 105 I C -0.123 175.878 176.117 -0.193 0.000 1.001 105 I CA -0.886 60.153 61.300 -0.435 0.000 1.119 105 I CB 1.486 39.248 38.000 -0.397 0.000 1.289 105 I HN 0.403 nan 8.210 nan 0.000 0.438 106 K N 3.566 123.904 120.400 -0.104 0.000 2.249 106 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 106 K C -0.071 176.533 176.600 0.006 0.000 1.033 106 K CA -0.633 55.676 56.287 0.036 0.000 0.946 106 K CB 0.596 33.257 32.500 0.268 0.000 1.005 106 K HN 0.379 nan 8.250 nan 0.000 0.469 107 N N 3.357 121.932 118.700 -0.209 0.000 2.434 107 N HA 0.008 4.748 4.740 -0.000 0.000 0.273 107 N C -1.705 173.464 175.510 -0.568 0.000 1.210 107 N CA 0.476 53.357 53.050 -0.283 0.000 0.992 107 N CB -0.282 38.054 38.487 -0.253 0.000 1.355 107 N HN 0.351 nan 8.380 nan 0.000 0.495 108 Y N 1.472 121.805 120.300 0.054 0.000 2.534 108 Y HA 0.200 4.750 4.550 -0.000 0.000 0.345 108 Y C 0.726 176.675 175.900 0.083 0.000 1.031 108 Y CA -1.116 57.032 58.100 0.080 0.000 1.022 108 Y CB 1.145 39.661 38.460 0.094 0.000 1.292 108 Y HN 0.100 nan 8.280 nan 0.000 0.459 109 L N 2.066 123.438 121.223 0.248 0.000 1.978 109 L HA -0.128 4.212 4.340 -0.000 0.000 0.218 109 L C 2.059 179.034 176.870 0.175 0.000 1.075 109 L CA 2.788 57.730 54.840 0.170 0.000 0.767 109 L CB -0.997 41.155 42.059 0.154 0.000 0.890 109 L HN 0.994 nan 8.230 nan 0.000 0.434 110 G N -1.484 107.435 108.800 0.200 0.000 2.453 110 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.215 110 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.215 110 G C 1.178 176.201 174.900 0.205 0.000 1.201 110 G CA 0.964 46.166 45.100 0.170 0.000 0.784 110 G HN 0.475 nan 8.290 nan 0.000 0.545 111 D N 0.063 120.617 120.400 0.257 0.000 2.116 111 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 111 D C 2.645 179.151 176.300 0.344 0.000 0.998 111 D CA 1.032 55.238 54.000 0.344 0.000 0.836 111 D CB -0.503 40.480 40.800 0.305 0.000 0.951 111 D HN 0.205 nan 8.370 nan 0.000 0.449 112 V N 0.382 120.425 119.914 0.215 0.000 2.358 112 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 112 V C 2.336 178.531 176.094 0.168 0.000 1.047 112 V CA 1.350 63.746 62.300 0.160 0.000 1.035 112 V CB -0.368 31.508 31.823 0.089 0.000 0.658 112 V HN 0.256 nan 8.190 nan 0.000 0.452 113 M N -0.261 119.427 119.600 0.146 0.000 2.086 113 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 113 M C 2.232 178.605 176.300 0.122 0.000 1.067 113 M CA 1.767 57.134 55.300 0.113 0.000 1.116 113 M CB -0.695 31.959 32.600 0.090 0.000 1.348 113 M HN 0.394 nan 8.290 nan 0.000 0.407 114 N N 0.284 119.072 118.700 0.146 0.000 2.058 114 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 114 N C 1.634 177.180 175.510 0.060 0.000 1.037 114 N CA 1.569 54.673 53.050 0.090 0.000 0.848 114 N CB -0.529 38.006 38.487 0.079 0.000 1.021 114 N HN 0.254 nan 8.380 nan 0.000 0.422 115 F N 1.919 121.901 119.950 0.055 0.000 2.171 115 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 115 F C 2.454 178.279 175.800 0.041 0.000 1.090 115 F CA 1.022 59.050 58.000 0.047 0.000 1.293 115 F CB -0.075 38.951 39.000 0.043 0.000 1.013 115 F HN 0.086 nan 8.300 nan 0.000 0.486 116 E N -0.600 119.728 120.200 0.213 0.000 2.150 116 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 116 E C 2.038 178.687 176.600 0.081 0.000 0.985 116 E CA 1.196 57.673 56.400 0.128 0.000 0.814 116 E CB -0.202 29.558 29.700 0.100 0.000 0.752 116 E HN 0.292 nan 8.360 nan 0.000 0.466 117 M N 1.035 120.675 119.600 0.066 0.000 2.132 117 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 117 M C 2.077 178.390 176.300 0.021 0.000 1.065 117 M CA 1.665 56.984 55.300 0.032 0.000 1.122 117 M CB -0.295 32.317 32.600 0.020 0.000 1.365 117 M HN 0.030 nan 8.290 nan 0.000 0.411 118 A N 0.316 123.147 122.820 0.019 0.000 1.908 118 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 118 A C 2.369 180.003 177.584 0.084 0.000 1.181 118 A CA 2.115 54.173 52.037 0.035 0.000 0.627 118 A CB -0.897 18.074 19.000 -0.048 0.000 0.818 118 A HN 0.644 nan 8.150 nan 0.000 0.445 119 R N -0.174 120.374 120.500 0.080 0.000 2.094 119 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 119 R C 2.178 178.520 176.300 0.071 0.000 1.137 119 R CA 2.161 58.311 56.100 0.084 0.000 0.943 119 R CB -0.425 29.926 30.300 0.086 0.000 0.850 119 R HN 0.678 nan 8.270 nan 0.000 0.433 120 E N 0.090 120.321 120.200 0.052 0.000 2.058 120 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 120 E C 2.130 178.748 176.600 0.030 0.000 0.997 120 E CA 2.140 58.560 56.400 0.034 0.000 0.801 120 E CB -0.090 29.622 29.700 0.019 0.000 0.746 120 E HN 0.403 nan 8.360 nan 0.000 0.450 121 M N 0.106 119.715 119.600 0.016 0.000 2.073 121 M HA -0.232 4.247 4.480 -0.000 0.000 0.258 121 M C 2.471 178.842 176.300 0.119 0.000 1.070 121 M CA 1.850 57.129 55.300 -0.036 0.000 1.103 121 M CB -0.342 32.141 32.600 -0.195 0.000 1.321 121 M HN 0.226 nan 8.290 nan 0.000 0.405 122 A N -0.129 122.843 122.820 0.255 0.000 1.972 122 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 122 A C 1.913 179.570 177.584 0.123 0.000 1.169 122 A CA 1.734 53.919 52.037 0.247 0.000 0.635 122 A CB -0.661 18.418 19.000 0.132 0.000 0.810 122 A HN 0.565 nan 8.150 nan 0.000 0.446 123 E N -0.772 119.477 120.200 0.082 0.000 2.208 123 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 123 E C 1.883 178.510 176.600 0.044 0.000 0.988 123 E CA 0.954 57.385 56.400 0.051 0.000 0.828 123 E CB -0.194 29.529 29.700 0.038 0.000 0.763 123 E HN 0.669 nan 8.360 nan 0.000 0.478 124 M N 0.653 120.279 119.600 0.045 0.000 2.374 124 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 124 M C 0.926 177.252 176.300 0.042 0.000 1.067 124 M CA 0.944 56.261 55.300 0.030 0.000 1.103 124 M CB 0.256 32.860 32.600 0.007 0.000 1.402 124 M HN -0.073 nan 8.290 nan 0.000 0.444 125 E N 0.416 120.661 120.200 0.074 0.000 2.419 125 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 125 E C -0.240 176.387 176.600 0.046 0.000 1.040 125 E CA 0.210 56.656 56.400 0.076 0.000 0.900 125 E CB -0.010 29.770 29.700 0.133 0.000 1.054 125 E HN 0.369 nan 8.360 nan 0.000 0.462 126 E N -0.254 119.968 120.200 0.037 0.000 3.070 126 E HA -0.194 4.156 4.350 -0.000 0.000 0.285 126 E C -0.379 176.231 176.600 0.017 0.000 0.972 126 E CA 0.402 56.816 56.400 0.023 0.000 0.915 126 E CB -1.889 27.821 29.700 0.017 0.000 1.466 126 E HN 0.356 nan 8.360 nan 0.000 0.432 127 I N 1.348 121.931 120.570 0.022 0.000 2.395 127 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 127 I C 0.377 176.501 176.117 0.012 0.000 1.023 127 I CA -0.633 60.672 61.300 0.009 0.000 1.350 127 I CB 0.720 38.720 38.000 -0.001 0.000 1.409 127 I HN -0.118 nan 8.210 nan 0.000 0.507 128 K N 6.421 126.824 120.400 0.005 0.000 2.316 128 K HA 0.432 4.752 4.320 -0.000 0.000 0.289 128 K C -0.563 176.042 176.600 0.008 0.000 1.070 128 K CA -0.389 55.902 56.287 0.007 0.000 0.928 128 K CB 0.968 33.470 32.500 0.002 0.000 1.039 128 K HN 0.367 nan 8.250 nan 0.000 0.480 129 V N 1.591 121.514 119.914 0.015 0.000 2.638 129 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 129 V C -1.157 174.950 176.094 0.021 0.000 1.052 129 V CA -0.552 61.760 62.300 0.020 0.000 0.885 129 V CB 1.906 33.748 31.823 0.031 0.000 0.999 129 V HN 0.732 nan 8.190 nan 0.000 0.424 130 E N 3.815 124.026 120.200 0.018 0.000 2.281 130 E HA 0.579 4.929 4.350 -0.000 0.000 0.257 130 E C -1.055 175.557 176.600 0.020 0.000 0.971 130 E CA -0.517 55.892 56.400 0.015 0.000 0.839 130 E CB 2.145 31.848 29.700 0.004 0.000 1.238 130 E HN 0.924 nan 8.360 nan 0.000 0.412 131 Q N 0.088 119.895 119.800 0.013 0.000 2.416 131 Q HA 0.691 5.031 4.340 -0.000 0.000 0.281 131 Q C -1.373 174.619 176.000 -0.014 0.000 1.067 131 Q CA -0.940 54.868 55.803 0.008 0.000 0.809 131 Q CB 2.034 30.787 28.738 0.025 0.000 1.418 131 Q HN 0.350 nan 8.270 nan 0.000 0.411 132 I N 1.769 122.321 120.570 -0.031 0.000 2.499 132 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 132 I C -1.742 174.336 176.117 -0.065 0.000 1.048 132 I CA -1.163 60.109 61.300 -0.047 0.000 1.062 132 I CB 1.892 39.859 38.000 -0.056 0.000 1.238 132 I HN 0.799 nan 8.210 nan 0.000 0.426 133 I N 7.828 128.361 120.570 -0.063 0.000 2.321 133 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 133 I C -0.586 175.480 176.117 -0.085 0.000 0.998 133 I CA -0.908 60.346 61.300 -0.077 0.000 1.227 133 I CB 1.474 39.437 38.000 -0.062 0.000 1.368 133 I HN 0.200 nan 8.210 nan 0.000 0.466 134 V N 6.024 125.880 119.914 -0.096 0.000 2.385 134 V HA 0.168 4.288 4.120 -0.000 0.000 0.269 134 V C -0.118 175.907 176.094 -0.115 0.000 1.043 134 V CA -0.392 61.849 62.300 -0.098 0.000 0.906 134 V CB 1.033 32.797 31.823 -0.098 0.000 0.995 134 V HN 0.778 nan 8.190 nan 0.000 0.467 135 D N 3.048 123.384 120.400 -0.107 0.000 2.749 135 D HA 0.090 4.730 4.640 -0.000 0.000 0.338 135 D C 0.457 176.699 176.300 -0.096 0.000 1.236 135 D CA -0.441 53.485 54.000 -0.122 0.000 0.845 135 D CB 0.643 41.375 40.800 -0.113 0.000 1.080 135 D HN 0.582 nan 8.370 nan 0.000 0.497 136 D N -1.108 119.243 120.400 -0.081 0.000 2.323 136 D HA -0.117 4.523 4.640 -0.000 0.000 0.209 136 D C 0.119 176.390 176.300 -0.047 0.000 0.973 136 D CA -0.089 53.880 54.000 -0.053 0.000 0.874 136 D CB 0.002 40.786 40.800 -0.026 0.000 0.930 136 D HN 0.142 nan 8.370 nan 0.000 0.521 137 D N 1.403 121.771 120.400 -0.053 0.000 2.342 137 D HA -0.007 4.633 4.640 -0.000 0.000 0.260 137 D C 1.412 177.687 176.300 -0.042 0.000 1.278 137 D CA -0.302 53.681 54.000 -0.029 0.000 0.910 137 D CB 0.413 41.202 40.800 -0.018 0.000 1.079 137 D HN 0.356 nan 8.370 nan 0.000 0.496 138 I N 1.113 121.657 120.570 -0.043 0.000 3.749 138 I HA 0.199 4.369 4.170 -0.000 0.000 0.314 138 I C 1.542 177.615 176.117 -0.073 0.000 1.267 138 I CA -0.444 60.808 61.300 -0.079 0.000 1.169 138 I CB 0.195 38.123 38.000 -0.119 0.000 1.009 138 I HN 0.208 nan 8.210 nan 0.000 0.444 139 A N 1.507 124.328 122.820 0.001 0.000 1.842 139 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 139 A C 2.131 179.710 177.584 -0.009 0.000 1.206 139 A CA 3.035 55.120 52.037 0.079 0.000 0.630 139 A CB -0.557 18.571 19.000 0.213 0.000 0.839 139 A HN 0.648 nan 8.150 nan 0.000 0.447 140 V N -2.224 117.711 119.914 0.035 0.000 4.124 140 V HA -0.022 4.098 4.120 -0.000 0.000 0.380 140 V C -1.174 174.945 176.094 0.041 0.000 1.943 140 V CA 1.151 63.457 62.300 0.010 0.000 1.672 140 V CB -1.131 30.726 31.823 0.057 0.000 0.986 140 V HN 0.838 nan 8.190 nan 0.000 0.330 141 E N 3.101 123.348 120.200 0.077 0.000 3.715 141 E HA -0.200 4.150 4.350 -0.000 0.000 0.296 141 E C 0.627 177.271 176.600 0.073 0.000 0.773 141 E CA 1.288 57.744 56.400 0.093 0.000 1.017 141 E CB -0.664 29.099 29.700 0.105 0.000 0.914 141 E HN 0.862 nan 8.360 nan 0.000 0.552 142 N N 1.603 120.352 118.700 0.081 0.000 2.571 142 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 142 N C -0.029 175.522 175.510 0.068 0.000 1.154 142 N CA 0.606 53.693 53.050 0.062 0.000 0.907 142 N CB -0.001 38.523 38.487 0.062 0.000 0.977 142 N HN 0.413 nan 8.380 nan 0.000 0.449 143 S N 0.541 116.302 115.700 0.101 0.000 2.575 143 S HA 0.036 4.505 4.470 -0.000 0.000 0.295 143 S C 1.229 175.884 174.600 0.091 0.000 1.267 143 S CA -0.500 57.791 58.200 0.151 0.000 1.074 143 S CB 0.056 63.387 63.200 0.218 0.000 0.829 143 S HN 0.332 nan 8.310 nan 0.000 0.497 144 L N 4.879 126.110 121.223 0.013 0.000 2.552 144 L HA 0.057 4.397 4.340 -0.000 0.000 0.227 144 L C 0.501 177.228 176.870 -0.239 0.000 1.146 144 L CA 0.544 55.290 54.840 -0.156 0.000 0.858 144 L CB -0.404 41.488 42.059 -0.280 0.000 0.969 144 L HN 0.754 nan 8.230 nan 0.000 0.451 145 Y N -0.291 120.040 120.300 0.051 0.000 2.537 145 Y HA 0.161 4.711 4.550 -0.000 0.000 0.303 145 Y C 0.275 176.233 175.900 0.097 0.000 1.176 145 Y CA 0.006 58.147 58.100 0.069 0.000 1.273 145 Y CB 0.178 38.676 38.460 0.064 0.000 1.110 145 Y HN -0.080 nan 8.280 nan 0.000 0.518 146 T N 0.131 114.761 114.554 0.126 0.000 3.578 146 T HA 0.144 4.494 4.350 -0.000 0.000 0.343 146 T C -0.748 173.955 174.700 0.004 0.000 1.126 146 T CA -0.902 61.236 62.100 0.064 0.000 1.092 146 T CB 1.136 70.025 68.868 0.035 0.000 1.160 146 T HN 0.053 nan 8.240 nan 0.000 0.469 147 Q N 2.296 122.089 119.800 -0.012 0.000 2.472 147 Q HA 0.536 4.876 4.340 -0.000 0.000 0.227 147 Q C 0.952 176.926 176.000 -0.043 0.000 1.156 147 Q CA 0.059 55.848 55.803 -0.023 0.000 0.924 147 Q CB 0.732 29.460 28.738 -0.016 0.000 1.354 147 Q HN 1.066 nan 8.270 nan 0.000 0.525 148 G N 2.206 110.979 108.800 -0.044 0.000 2.445 148 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.212 148 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.212 148 G C -0.871 173.986 174.900 -0.073 0.000 1.217 148 G CA -1.046 44.020 45.100 -0.057 0.000 1.002 148 G HN 0.547 nan 8.290 nan 0.000 0.574 149 R N 0.921 121.366 120.500 -0.092 0.000 2.265 149 R HA 0.457 4.797 4.340 -0.000 0.000 0.314 149 R C 0.791 176.986 176.300 -0.175 0.000 1.053 149 R CA -0.537 55.500 56.100 -0.106 0.000 0.931 149 R CB 0.792 31.034 30.300 -0.097 0.000 1.024 149 R HN 0.516 nan 8.270 nan 0.000 0.457 150 R N 0.699 121.082 120.500 -0.195 0.000 2.756 150 R HA 0.040 4.379 4.340 -0.000 0.000 0.264 150 R C 0.623 176.718 176.300 -0.342 0.000 1.026 150 R CA 0.228 56.083 56.100 -0.408 0.000 1.121 150 R CB 0.312 30.489 30.300 -0.204 0.000 0.999 150 R HN 0.687 nan 8.270 nan 0.000 0.449 151 G N 1.144 109.638 108.800 -0.511 0.000 2.320 151 G HA2 0.442 4.402 3.960 -0.000 0.000 0.300 151 G HA3 0.442 4.402 3.960 -0.000 0.000 0.300 151 G C 0.022 174.935 174.900 0.022 0.000 1.126 151 G CA -0.500 44.494 45.100 -0.177 0.000 0.896 151 G HN 0.450 nan 8.290 nan 0.000 0.436 152 V N 0.420 120.333 119.914 -0.002 0.000 5.269 152 V HA 0.827 4.946 4.120 -0.000 0.000 0.294 152 V C 1.952 178.035 176.094 -0.019 0.000 1.520 152 V CA 0.210 62.514 62.300 0.008 0.000 0.796 152 V CB 0.529 32.358 31.823 0.009 0.000 1.354 152 V HN 0.804 nan 8.190 nan 0.000 0.438 153 A N 0.257 123.070 122.820 -0.013 0.000 1.986 153 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 153 A C 2.106 179.668 177.584 -0.037 0.000 1.171 153 A CA 2.479 54.512 52.037 -0.006 0.000 0.640 153 A CB -1.658 17.359 19.000 0.028 0.000 0.811 153 A HN 1.633 nan 8.150 nan 0.000 0.451 154 G N -1.038 107.742 108.800 -0.032 0.000 2.479 154 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 154 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 154 G C 1.455 176.277 174.900 -0.129 0.000 1.115 154 G CA 1.589 46.659 45.100 -0.051 0.000 0.757 154 G HN 0.453 nan 8.290 nan 0.000 0.560 155 T N 0.986 115.447 114.554 -0.155 0.000 2.721 155 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 155 T C 2.501 176.880 174.700 -0.536 0.000 1.038 155 T CA 1.369 63.297 62.100 -0.287 0.000 1.145 155 T CB -0.291 68.465 68.868 -0.186 0.000 0.858 155 T HN 0.139 nan 8.240 nan 0.000 0.459 156 V N 1.390 121.069 119.914 -0.392 0.000 2.407 156 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 156 V C 2.433 178.350 176.094 -0.296 0.000 1.055 156 V CA 1.398 63.431 62.300 -0.445 0.000 1.049 156 V CB -0.755 30.851 31.823 -0.362 0.000 0.662 156 V HN 0.472 nan 8.190 nan 0.000 0.455 157 L N -0.528 120.576 121.223 -0.198 0.000 2.056 157 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 157 L C 2.509 179.244 176.870 -0.225 0.000 1.078 157 L CA 0.940 55.685 54.840 -0.159 0.000 0.749 157 L CB -0.748 41.239 42.059 -0.121 0.000 0.901 157 L HN 0.191 nan 8.230 nan 0.000 0.433 158 V N -0.515 119.254 119.914 -0.243 0.000 2.282 158 V HA -0.337 3.782 4.120 -0.000 0.000 0.249 158 V C 2.572 178.589 176.094 -0.128 0.000 1.057 158 V CA 1.862 64.031 62.300 -0.219 0.000 1.032 158 V CB -0.912 30.788 31.823 -0.205 0.000 0.645 158 V HN 0.434 nan 8.190 nan 0.000 0.447 159 H N 0.335 119.307 119.070 -0.163 0.000 2.289 159 H HA -0.190 4.365 4.556 -0.000 0.000 0.296 159 H C 2.268 177.455 175.328 -0.236 0.000 1.091 159 H CA 2.182 58.136 56.048 -0.157 0.000 1.274 159 H CB -0.400 29.284 29.762 -0.130 0.000 1.364 159 H HN 0.348 nan 8.280 nan 0.000 0.490 160 K N 0.742 121.011 120.400 -0.218 0.000 2.026 160 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 160 K C 2.336 178.752 176.600 -0.307 0.000 1.048 160 K CA 1.026 57.058 56.287 -0.424 0.000 0.929 160 K CB -0.459 31.604 32.500 -0.729 0.000 0.713 160 K HN 0.206 nan 8.250 nan 0.000 0.439 161 I N 0.402 120.811 120.570 -0.269 0.000 2.202 161 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 161 I C 1.997 177.999 176.117 -0.193 0.000 1.091 161 I CA 1.100 62.252 61.300 -0.247 0.000 1.368 161 I CB -0.194 37.606 38.000 -0.332 0.000 1.058 161 I HN 0.127 nan 8.210 nan 0.000 0.410 162 L N 0.203 121.325 121.223 -0.169 0.000 2.156 162 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 162 L C 2.693 179.513 176.870 -0.084 0.000 1.095 162 L CA 1.216 55.987 54.840 -0.115 0.000 0.770 162 L CB -1.272 40.735 42.059 -0.087 0.000 0.914 162 L HN 0.313 nan 8.230 nan 0.000 0.439 163 G N 0.274 109.014 108.800 -0.100 0.000 2.446 163 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.217 163 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.217 163 G C 1.793 176.656 174.900 -0.062 0.000 1.168 163 G CA 0.982 46.027 45.100 -0.091 0.000 0.771 163 G HN 0.463 nan 8.290 nan 0.000 0.551 164 A N 1.131 123.898 122.820 -0.090 0.000 1.873 164 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 164 A C 2.856 180.453 177.584 0.021 0.000 1.186 164 A CA 2.306 54.322 52.037 -0.036 0.000 0.616 164 A CB -0.898 18.060 19.000 -0.071 0.000 0.823 164 A HN 0.849 nan 8.150 nan 0.000 0.442 165 A N -0.009 122.801 122.820 -0.016 0.000 1.883 165 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 165 A C 2.530 180.114 177.584 0.000 0.000 1.186 165 A CA 2.390 54.422 52.037 -0.008 0.000 0.624 165 A CB -1.129 17.853 19.000 -0.030 0.000 0.822 165 A HN 1.123 nan 8.150 nan 0.000 0.444 166 A N -1.130 121.690 122.820 -0.000 0.000 1.902 166 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 166 A C 2.017 179.613 177.584 0.021 0.000 1.181 166 A CA 2.133 54.172 52.037 0.003 0.000 0.623 166 A CB -0.880 18.120 19.000 0.000 0.000 0.818 166 A HN 0.797 nan 8.150 nan 0.000 0.443 167 H N -0.317 118.728 119.070 -0.042 0.000 2.491 167 H HA 0.017 4.573 4.556 0.000 0.000 0.290 167 H C 1.548 176.860 175.328 -0.025 0.000 1.050 167 H CA 1.677 57.705 56.048 -0.034 0.000 1.309 167 H CB -0.077 29.660 29.762 -0.042 0.000 1.392 167 H HN 0.563 nan 8.280 nan 0.000 0.554 168 Q N 0.295 120.070 119.800 -0.041 0.000 2.280 168 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 168 Q C -0.384 175.570 176.000 -0.076 0.000 0.903 168 Q CA 0.348 56.110 55.803 -0.069 0.000 0.948 168 Q CB 0.497 29.235 28.738 -0.000 0.000 1.058 168 Q HN 0.522 nan 8.270 nan 0.000 0.493 169 E N -1.207 118.940 120.200 -0.087 0.000 2.694 169 E HA -0.220 4.130 4.350 -0.000 0.000 0.272 169 E C -0.556 176.021 176.600 -0.038 0.000 1.040 169 E CA 0.086 56.446 56.400 -0.066 0.000 0.809 169 E CB -1.292 28.363 29.700 -0.074 0.000 1.389 169 E HN 0.497 nan 8.360 nan 0.000 0.413 170 A N 1.209 124.012 122.820 -0.027 0.000 2.386 170 A HA 0.498 4.818 4.320 -0.000 0.000 0.248 170 A C 0.770 178.344 177.584 -0.017 0.000 1.082 170 A CA 0.297 52.324 52.037 -0.017 0.000 0.789 170 A CB 0.612 19.606 19.000 -0.011 0.000 1.025 170 A HN 0.391 nan 8.150 nan 0.000 0.490 171 S N 1.184 116.877 115.700 -0.013 0.000 2.617 171 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 171 S C 1.056 175.650 174.600 -0.011 0.000 1.292 171 S CA -0.193 58.000 58.200 -0.012 0.000 1.010 171 S CB 0.652 63.847 63.200 -0.009 0.000 0.944 171 S HN 1.082 nan 8.310 nan 0.000 0.536 172 L N 1.171 122.389 121.223 -0.010 0.000 2.021 172 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 172 L C 1.837 178.703 176.870 -0.008 0.000 1.074 172 L CA 2.168 57.003 54.840 -0.009 0.000 0.760 172 L CB -1.251 40.805 42.059 -0.006 0.000 0.889 172 L HN 0.806 nan 8.230 nan 0.000 0.433 173 D N -0.431 119.966 120.400 -0.005 0.000 2.092 173 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 173 D C 2.057 178.355 176.300 -0.003 0.000 0.994 173 D CA 1.742 55.740 54.000 -0.003 0.000 0.828 173 D CB -0.126 40.673 40.800 -0.001 0.000 0.963 173 D HN 0.548 nan 8.370 nan 0.000 0.450 174 E N 0.432 120.631 120.200 -0.002 0.000 2.058 174 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 174 E C 2.433 179.030 176.600 -0.005 0.000 0.997 174 E CA 0.608 57.008 56.400 0.001 0.000 0.801 174 E CB -0.124 29.577 29.700 0.002 0.000 0.746 174 E HN 0.321 nan 8.360 nan 0.000 0.450 175 I N 1.159 121.721 120.570 -0.014 0.000 2.286 175 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 175 I C 2.492 178.590 176.117 -0.033 0.000 1.115 175 I CA 1.024 62.308 61.300 -0.027 0.000 1.392 175 I CB -0.247 37.736 38.000 -0.027 0.000 1.065 175 I HN 0.036 nan 8.210 nan 0.000 0.418 176 K N 1.526 121.913 120.400 -0.021 0.000 2.026 176 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 176 K C 1.560 178.147 176.600 -0.021 0.000 1.048 176 K CA 1.895 58.169 56.287 -0.021 0.000 0.929 176 K CB -0.388 32.106 32.500 -0.011 0.000 0.713 176 K HN 0.164 nan 8.250 nan 0.000 0.439 177 D N 0.211 120.606 120.400 -0.009 0.000 2.123 177 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 177 D C 1.833 178.134 176.300 0.003 0.000 0.992 177 D CA 1.225 55.226 54.000 0.003 0.000 0.833 177 D CB -0.295 40.514 40.800 0.015 0.000 0.954 177 D HN 0.238 nan 8.370 nan 0.000 0.455 178 L N 0.719 121.935 121.223 -0.012 0.000 2.046 178 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 178 L C 2.085 178.874 176.870 -0.135 0.000 1.077 178 L CA 1.826 56.642 54.840 -0.041 0.000 0.747 178 L CB -0.735 41.290 42.059 -0.058 0.000 0.896 178 L HN -0.019 nan 8.230 nan 0.000 0.432 179 A N -0.572 122.176 122.820 -0.120 0.000 1.883 179 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 179 A C 2.023 179.536 177.584 -0.118 0.000 1.186 179 A CA 2.026 53.978 52.037 -0.140 0.000 0.624 179 A CB -0.959 17.985 19.000 -0.094 0.000 0.822 179 A HN 0.561 nan 8.150 nan 0.000 0.444 180 D N -0.293 120.068 120.400 -0.066 0.000 2.104 180 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 180 D C 1.975 178.263 176.300 -0.020 0.000 0.994 180 D CA 1.573 55.550 54.000 -0.037 0.000 0.830 180 D CB -0.261 40.531 40.800 -0.012 0.000 0.959 180 D HN 0.528 nan 8.370 nan 0.000 0.452 181 K N 0.224 120.628 120.400 0.006 0.000 2.057 181 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 181 K C 2.222 178.841 176.600 0.032 0.000 1.050 181 K CA 0.437 56.787 56.287 0.105 0.000 0.935 181 K CB -0.015 32.639 32.500 0.258 0.000 0.715 181 K HN -0.034 nan 8.250 nan 0.000 0.439 182 V N 0.894 120.628 119.914 -0.300 0.000 2.270 182 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 182 V C 2.208 178.144 176.094 -0.263 0.000 1.043 182 V CA 1.479 63.388 62.300 -0.652 0.000 1.014 182 V CB -0.278 31.045 31.823 -0.833 0.000 0.645 182 V HN 0.083 nan 8.190 nan 0.000 0.447 183 V N -0.140 119.669 119.914 -0.175 0.000 2.469 183 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 183 V C 2.411 178.486 176.094 -0.032 0.000 1.064 183 V CA 1.938 64.179 62.300 -0.098 0.000 1.066 183 V CB -0.721 31.047 31.823 -0.092 0.000 0.667 183 V HN 0.556 nan 8.190 nan 0.000 0.461 184 K N 0.021 120.421 120.400 0.000 0.000 2.283 184 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 184 K C 1.099 177.764 176.600 0.107 0.000 1.048 184 K CA 0.937 57.247 56.287 0.038 0.000 0.948 184 K CB -0.131 32.400 32.500 0.052 0.000 0.742 184 K HN 0.424 nan 8.250 nan 0.000 0.458 185 N N 0.406 119.212 118.700 0.177 0.000 2.235 185 N HA 0.160 4.900 4.740 -0.000 0.000 0.209 185 N C -0.442 175.311 175.510 0.406 0.000 1.122 185 N CA 0.225 53.487 53.050 0.354 0.000 0.845 185 N CB 0.647 39.417 38.487 0.471 0.000 1.004 185 N HN 0.087 nan 8.380 nan 0.000 0.499 186 I N 1.030 121.741 120.570 0.234 0.000 2.389 186 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 186 I C -0.366 175.855 176.117 0.173 0.000 0.999 186 I CA -0.643 60.791 61.300 0.225 0.000 1.129 186 I CB 1.200 39.239 38.000 0.065 0.000 1.288 186 I HN -0.383 nan 8.210 nan 0.000 0.444 187 K N 4.453 125.021 120.400 0.280 0.000 2.422 187 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 187 K C -0.901 175.788 176.600 0.148 0.000 0.933 187 K CA -0.702 55.641 56.287 0.094 0.000 0.798 187 K CB 2.672 35.054 32.500 -0.197 0.000 1.238 187 K HN 0.462 nan 8.250 nan 0.000 0.428 188 T N 1.895 116.489 114.554 0.067 0.000 2.912 188 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 188 T C -0.809 173.927 174.700 0.060 0.000 1.052 188 T CA -0.630 61.517 62.100 0.078 0.000 0.996 188 T CB 1.602 70.503 68.868 0.055 0.000 1.070 188 T HN 0.572 nan 8.240 nan 0.000 0.465 189 I N 1.217 121.837 120.570 0.083 0.000 2.656 189 I HA 0.746 4.916 4.170 -0.000 0.000 0.292 189 I C -0.421 175.756 176.117 0.101 0.000 1.144 189 I CA -0.310 61.048 61.300 0.097 0.000 1.038 189 I CB 1.662 39.726 38.000 0.107 0.000 1.244 189 I HN 0.819 nan 8.210 nan 0.000 0.420 190 G N 5.876 114.736 108.800 0.100 0.000 3.015 190 G HA2 0.796 4.756 3.960 -0.000 0.000 0.281 190 G HA3 0.796 4.756 3.960 -0.000 0.000 0.281 190 G C -1.687 173.259 174.900 0.077 0.000 1.386 190 G CA -0.690 44.443 45.100 0.055 0.000 0.959 190 G HN 0.754 nan 8.290 nan 0.000 0.522 191 L N -3.361 117.865 121.223 0.005 0.000 2.568 191 L HA 0.985 5.325 4.340 -0.000 0.000 0.257 191 L C -0.496 176.322 176.870 -0.087 0.000 1.024 191 L CA -1.398 53.425 54.840 -0.027 0.000 0.854 191 L CB 1.580 43.640 42.059 0.001 0.000 1.460 191 L HN 1.165 nan 8.230 nan 0.000 0.409 192 A N 1.131 123.879 122.820 -0.119 0.000 2.414 192 A HA 0.806 5.126 4.320 -0.000 0.000 0.306 192 A C 0.079 177.592 177.584 -0.118 0.000 1.054 192 A CA -0.618 51.359 52.037 -0.100 0.000 0.724 192 A CB 1.382 20.340 19.000 -0.070 0.000 1.267 192 A HN 0.907 nan 8.150 nan 0.000 0.418 193 L N 0.941 122.110 121.223 -0.090 0.000 2.554 193 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 193 L C 0.850 177.685 176.870 -0.058 0.000 1.104 193 L CA 0.975 55.767 54.840 -0.081 0.000 0.866 193 L CB -0.098 41.923 42.059 -0.063 0.000 1.047 193 L HN 0.864 nan 8.230 nan 0.000 0.468 194 S N -0.975 114.697 115.700 -0.047 0.000 2.567 194 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 194 S C -0.875 173.716 174.600 -0.015 0.000 1.152 194 S CA -0.515 57.668 58.200 -0.028 0.000 0.835 194 S CB 2.180 65.368 63.200 -0.020 0.000 1.115 194 S HN 0.025 nan 8.310 nan 0.000 0.459 195 A N 1.189 124.008 122.820 -0.001 0.000 2.282 195 A HA 0.906 5.226 4.320 -0.000 0.000 0.319 195 A C 0.639 178.250 177.584 0.044 0.000 1.121 195 A CA -0.362 51.688 52.037 0.022 0.000 0.836 195 A CB 0.386 19.401 19.000 0.024 0.000 1.146 195 A HN 1.954 nan 8.150 nan 0.000 0.494 196 A N 0.791 123.666 122.820 0.092 0.000 2.445 196 A HA 0.530 4.850 4.320 -0.000 0.000 0.242 196 A C 0.439 178.074 177.584 0.085 0.000 1.075 196 A CA 0.231 52.341 52.037 0.121 0.000 0.777 196 A CB -0.301 18.871 19.000 0.287 0.000 1.013 196 A HN 0.814 nan 8.150 nan 0.000 0.493 197 T N 2.246 116.817 114.554 0.028 0.000 2.749 197 T HA 0.454 4.804 4.350 -0.000 0.000 0.287 197 T C -0.167 174.501 174.700 -0.054 0.000 0.970 197 T CA -0.332 61.766 62.100 -0.002 0.000 0.980 197 T CB 0.860 69.719 68.868 -0.015 0.000 0.924 197 T HN 0.413 nan 8.240 nan 0.000 0.456 198 V N 6.195 126.075 119.914 -0.057 0.000 2.432 198 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 198 V C -1.459 174.575 176.094 -0.101 0.000 1.043 198 V CA -1.612 60.607 62.300 -0.135 0.000 0.925 198 V CB 0.300 32.056 31.823 -0.113 0.000 0.985 198 V HN 0.752 nan 8.190 nan 0.000 0.466 211 N N 0.947 119.634 118.700 -0.022 0.000 2.693 211 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 211 N C -1.132 174.358 175.510 -0.033 0.000 1.119 211 N CA 1.819 54.855 53.050 -0.022 0.000 0.717 211 N CB -0.415 38.064 38.487 -0.013 0.000 1.071 211 N HN 0.533 nan 8.380 nan 0.000 0.555 212 E N -0.627 119.546 120.200 -0.046 0.000 2.263 212 E HA 0.637 4.987 4.350 -0.000 0.000 0.264 212 E C -0.244 176.293 176.600 -0.104 0.000 0.923 212 E CA -0.977 55.382 56.400 -0.068 0.000 0.802 212 E CB 1.400 31.063 29.700 -0.060 0.000 1.228 212 E HN 0.331 nan 8.360 nan 0.000 0.417 213 I N -2.049 118.423 120.570 -0.164 0.000 2.785 213 I HA 0.544 4.714 4.170 -0.000 0.000 0.302 213 I C -0.781 175.141 176.117 -0.326 0.000 1.069 213 I CA -0.679 60.475 61.300 -0.244 0.000 1.045 213 I CB 2.038 39.850 38.000 -0.312 0.000 1.236 213 I HN 0.403 nan 8.210 nan 0.000 0.429 214 E N 3.275 123.285 120.200 -0.318 0.000 2.199 214 E HA 0.433 4.783 4.350 -0.000 0.000 0.265 214 E C -1.712 174.675 176.600 -0.355 0.000 0.882 214 E CA -0.714 55.496 56.400 -0.317 0.000 0.759 214 E CB 1.143 30.740 29.700 -0.171 0.000 1.148 214 E HN 0.647 nan 8.360 nan 0.000 0.412 215 Y N 1.849 121.965 120.300 -0.307 0.000 2.309 215 Y HA 0.338 4.888 4.550 -0.000 0.000 0.327 215 Y C 1.580 177.219 175.900 -0.434 0.000 1.172 215 Y CA 0.608 58.467 58.100 -0.401 0.000 1.280 215 Y CB 1.609 39.674 38.460 -0.658 0.000 1.234 215 Y HN 0.886 nan 8.280 nan 0.000 0.512 216 G N 1.256 110.093 108.800 0.061 0.000 2.160 216 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.251 216 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.251 216 G C -0.175 174.780 174.900 0.091 0.000 1.008 216 G CA -0.018 45.190 45.100 0.179 0.000 0.724 216 G HN 0.527 nan 8.290 nan 0.000 0.514 217 V N 0.553 120.480 119.914 0.022 0.000 2.788 217 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 217 V C 1.610 177.719 176.094 0.025 0.000 1.069 217 V CA 0.822 63.127 62.300 0.009 0.000 1.173 217 V CB 1.159 32.966 31.823 -0.026 0.000 0.925 217 V HN 0.756 nan 8.190 nan 0.000 0.492 218 G N 3.443 112.260 108.800 0.028 0.000 2.507 218 G HA2 0.402 4.362 3.960 -0.000 0.000 0.271 218 G HA3 0.402 4.362 3.960 -0.000 0.000 0.271 218 G C 0.860 175.713 174.900 -0.077 0.000 1.189 218 G CA -0.374 44.745 45.100 0.031 0.000 0.859 218 G HN 0.978 nan 8.290 nan 0.000 0.542 219 I N -1.887 118.581 120.570 -0.169 0.000 3.176 219 I HA 0.047 4.217 4.170 -0.000 0.000 0.275 219 I C 1.050 176.785 176.117 -0.637 0.000 1.298 219 I CA 0.708 61.809 61.300 -0.332 0.000 1.445 219 I CB -0.248 37.488 38.000 -0.441 0.000 1.075 219 I HN 0.438 nan 8.210 nan 0.000 0.482 220 H N 0.762 119.516 119.070 -0.527 0.000 2.505 220 H HA 0.326 4.882 4.556 -0.000 0.000 0.289 220 H C 0.666 175.632 175.328 -0.603 0.000 1.052 220 H CA 0.257 55.669 56.048 -1.060 0.000 1.156 220 H CB 0.363 29.673 29.762 -0.753 0.000 1.507 220 H HN 0.337 nan 8.280 nan 0.000 0.548 221 S N 0.220 115.783 115.700 -0.229 0.000 3.586 221 S HA -0.190 4.280 4.470 -0.000 0.000 0.309 221 S C 0.192 174.778 174.600 -0.023 0.000 1.195 221 S CA 0.380 58.546 58.200 -0.057 0.000 0.895 221 S CB -1.351 61.866 63.200 0.029 0.000 0.983 221 S HN 0.619 nan 8.310 nan 0.000 0.563 222 E N 1.667 121.859 120.200 -0.013 0.000 2.418 222 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 222 E C -2.037 174.588 176.600 0.042 0.000 1.070 222 E CA -1.139 55.284 56.400 0.039 0.000 0.931 222 E CB 0.244 30.002 29.700 0.098 0.000 0.954 222 E HN 0.181 nan 8.360 nan 0.000 0.439 223 P HA 0.076 nan 4.420 nan 0.000 0.272 223 P C -0.138 177.196 177.300 0.056 0.000 1.223 223 P CA -0.012 63.115 63.100 0.044 0.000 0.784 223 P CB 0.868 32.600 31.700 0.053 0.000 0.923 224 G N 0.365 109.182 108.800 0.028 0.000 2.695 224 G HA2 0.290 4.250 3.960 -0.000 0.000 0.213 224 G HA3 0.290 4.250 3.960 -0.000 0.000 0.213 224 G C -0.203 174.752 174.900 0.092 0.000 1.406 224 G CA -0.274 44.851 45.100 0.042 0.000 1.049 224 G HN 0.587 nan 8.290 nan 0.000 0.573 225 Y N -2.133 118.211 120.300 0.074 0.000 2.535 225 Y HA 0.549 5.099 4.550 -0.000 0.000 0.266 225 Y C 1.033 176.980 175.900 0.079 0.000 1.088 225 Y CA -0.469 57.669 58.100 0.063 0.000 1.285 225 Y CB 0.518 39.007 38.460 0.047 0.000 1.166 225 Y HN 0.238 nan 8.280 nan 0.000 0.525 226 R N 1.538 121.875 120.500 -0.272 0.000 2.533 226 R HA 0.388 4.728 4.340 -0.000 0.000 0.288 226 R C -1.520 174.720 176.300 -0.100 0.000 1.039 226 R CA -0.801 55.256 56.100 -0.070 0.000 0.909 226 R CB 1.965 32.307 30.300 0.071 0.000 1.195 226 R HN 0.301 nan 8.270 nan 0.000 0.438 227 R N 2.460 122.928 120.500 -0.053 0.000 2.428 227 R HA 0.281 4.621 4.340 -0.000 0.000 0.294 227 R C -1.077 175.190 176.300 -0.056 0.000 1.000 227 R CA -0.276 55.771 56.100 -0.088 0.000 0.960 227 R CB 1.337 31.601 30.300 -0.060 0.000 1.076 227 R HN 0.608 nan 8.270 nan 0.000 0.475 228 E N 1.913 122.048 120.200 -0.108 0.000 2.366 228 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 228 E C -1.327 175.233 176.600 -0.068 0.000 0.923 228 E CA -0.830 55.538 56.400 -0.054 0.000 0.761 228 E CB 1.191 30.880 29.700 -0.019 0.000 1.231 228 E HN 0.278 nan 8.360 nan 0.000 0.443 229 K N 1.843 122.229 120.400 -0.025 0.000 2.276 229 K HA 0.152 4.472 4.320 -0.000 0.000 0.259 229 K C 0.245 176.831 176.600 -0.023 0.000 1.001 229 K CA -0.482 55.792 56.287 -0.022 0.000 0.927 229 K CB 0.205 32.704 32.500 -0.002 0.000 0.969 229 K HN 0.693 nan 8.250 nan 0.000 0.490 230 M N 2.750 122.337 119.600 -0.021 0.000 2.243 230 M HA -0.118 4.362 4.480 -0.000 0.000 0.365 230 M C -0.352 175.955 176.300 0.013 0.000 1.327 230 M CA 1.139 56.430 55.300 -0.015 0.000 0.918 230 M CB 0.136 32.733 32.600 -0.006 0.000 1.894 230 M HN 0.215 nan 8.290 nan 0.000 0.473 231 K N 3.066 123.479 120.400 0.023 0.000 2.281 231 K HA 0.459 4.779 4.320 -0.000 0.000 0.242 231 K C -0.225 176.426 176.600 0.084 0.000 0.971 231 K CA -0.762 55.567 56.287 0.070 0.000 0.834 231 K CB 1.206 33.774 32.500 0.113 0.000 1.181 231 K HN 0.697 nan 8.250 nan 0.000 0.435 232 T N -0.215 114.404 114.554 0.109 0.000 2.828 232 T HA -0.003 4.346 4.350 -0.000 0.000 0.290 232 T C 1.584 176.382 174.700 0.164 0.000 1.019 232 T CA 0.209 62.383 62.100 0.123 0.000 1.031 232 T CB 0.746 69.691 68.868 0.129 0.000 1.001 232 T HN 0.592 nan 8.240 nan 0.000 0.531 233 S N 1.524 117.329 115.700 0.176 0.000 2.359 233 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 233 S C 1.789 176.512 174.600 0.205 0.000 1.039 233 S CA 2.056 60.395 58.200 0.231 0.000 1.042 233 S CB -0.860 62.472 63.200 0.220 0.000 0.915 233 S HN 0.772 nan 8.310 nan 0.000 0.439 234 Y N 1.830 122.165 120.300 0.058 0.000 2.165 234 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 234 Y C 2.265 178.188 175.900 0.038 0.000 1.155 234 Y CA 2.294 60.400 58.100 0.010 0.000 1.164 234 Y CB -0.380 38.083 38.460 0.004 0.000 0.978 234 Y HN 0.442 nan 8.280 nan 0.000 0.513 235 E N -0.112 120.197 120.200 0.182 0.000 2.077 235 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 235 E C 2.152 178.819 176.600 0.111 0.000 0.989 235 E CA 1.529 58.005 56.400 0.128 0.000 0.800 235 E CB -0.285 29.514 29.700 0.166 0.000 0.746 235 E HN 0.484 nan 8.360 nan 0.000 0.452 236 L N 0.624 121.965 121.223 0.196 0.000 2.046 236 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 236 L C 2.602 179.638 176.870 0.276 0.000 1.077 236 L CA 1.121 56.155 54.840 0.324 0.000 0.747 236 L CB -0.517 41.762 42.059 0.367 0.000 0.896 236 L HN 0.130 nan 8.230 nan 0.000 0.432 237 A N -0.469 122.422 122.820 0.117 0.000 1.933 237 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 237 A C 2.384 179.851 177.584 -0.195 0.000 1.175 237 A CA 2.283 54.204 52.037 -0.193 0.000 0.628 237 A CB -0.911 17.684 19.000 -0.676 0.000 0.814 237 A HN 0.401 nan 8.150 nan 0.000 0.444 238 T N -0.454 113.949 114.554 -0.252 0.000 2.746 238 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 238 T C 1.905 176.537 174.700 -0.112 0.000 1.039 238 T CA 1.727 63.690 62.100 -0.228 0.000 1.142 238 T CB -0.192 68.549 68.868 -0.212 0.000 0.866 238 T HN 0.673 nan 8.240 nan 0.000 0.444 239 E N 1.209 121.359 120.200 -0.083 0.000 2.051 239 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 239 E C 2.069 178.617 176.600 -0.086 0.000 0.991 239 E CA 1.143 57.453 56.400 -0.150 0.000 0.799 239 E CB -0.531 28.935 29.700 -0.390 0.000 0.748 239 E HN 0.426 nan 8.360 nan 0.000 0.449 240 L N 0.341 121.575 121.223 0.018 0.000 2.005 240 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 240 L C 2.692 179.598 176.870 0.060 0.000 1.072 240 L CA 1.504 56.398 54.840 0.090 0.000 0.744 240 L CB -1.083 41.123 42.059 0.245 0.000 0.895 240 L HN 0.248 nan 8.230 nan 0.000 0.433 241 V N -1.860 118.075 119.914 0.035 0.000 2.490 241 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 241 V C 2.378 178.484 176.094 0.019 0.000 1.061 241 V CA 1.795 64.124 62.300 0.048 0.000 1.064 241 V CB -1.684 30.143 31.823 0.007 0.000 0.670 241 V HN 0.389 nan 8.190 nan 0.000 0.461 242 G N 0.125 108.905 108.800 -0.032 0.000 2.446 242 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 242 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 242 G C 1.641 176.482 174.900 -0.099 0.000 1.168 242 G CA 0.967 46.028 45.100 -0.064 0.000 0.771 242 G HN 0.443 nan 8.290 nan 0.000 0.551 243 K N 0.300 120.648 120.400 -0.088 0.000 2.026 243 K HA 0.111 4.431 4.320 -0.000 0.000 0.208 243 K C 2.556 179.078 176.600 -0.130 0.000 1.048 243 K CA 0.572 56.790 56.287 -0.114 0.000 0.929 243 K CB -0.794 31.651 32.500 -0.092 0.000 0.713 243 K HN 0.351 nan 8.250 nan 0.000 0.439 244 L N 0.939 122.120 121.223 -0.070 0.000 2.131 244 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 244 L C 2.587 179.290 176.870 -0.278 0.000 1.092 244 L CA 1.118 55.938 54.840 -0.034 0.000 0.759 244 L CB -0.287 41.879 42.059 0.177 0.000 0.903 244 L HN 0.206 nan 8.230 nan 0.000 0.435 245 K N 0.549 120.660 120.400 -0.481 0.000 2.057 245 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 245 K C 1.847 178.097 176.600 -0.583 0.000 1.050 245 K CA 1.355 57.019 56.287 -1.038 0.000 0.935 245 K CB 0.070 32.260 32.500 -0.516 0.000 0.715 245 K HN 0.336 nan 8.250 nan 0.000 0.439 246 E N 0.257 120.263 120.200 -0.323 0.000 2.110 246 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 246 E C 1.922 178.389 176.600 -0.221 0.000 0.988 246 E CA 1.335 57.602 56.400 -0.222 0.000 0.804 246 E CB 0.041 29.638 29.700 -0.172 0.000 0.745 246 E HN 0.335 nan 8.360 nan 0.000 0.458 247 E N 0.494 120.536 120.200 -0.264 0.000 2.028 247 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 247 E C 1.495 177.919 176.600 -0.293 0.000 0.984 247 E CA 1.211 57.428 56.400 -0.306 0.000 0.800 247 E CB -0.225 29.229 29.700 -0.411 0.000 0.758 247 E HN 0.216 nan 8.360 nan 0.000 0.448 248 F N 0.684 120.529 119.950 -0.175 0.000 2.558 248 F HA 0.201 4.728 4.527 -0.000 0.000 0.298 248 F C 0.239 176.025 175.800 -0.023 0.000 1.119 248 F CA 0.460 58.449 58.000 -0.019 0.000 1.451 248 F CB 0.134 39.229 39.000 0.159 0.000 1.091 248 F HN -0.154 nan 8.300 nan 0.000 0.563 249 K N 1.050 121.427 120.400 -0.038 0.000 4.387 249 K HA -0.201 4.119 4.320 -0.000 0.000 0.290 249 K C -0.855 175.837 176.600 0.154 0.000 0.936 249 K CA -0.260 56.023 56.287 -0.007 0.000 0.890 249 K CB -1.844 30.678 32.500 0.037 0.000 1.617 249 K HN 0.018 nan 8.250 nan 0.000 0.437 250 F N 1.690 121.711 119.950 0.118 0.000 2.629 250 F HA 0.004 4.531 4.527 -0.000 0.000 0.377 250 F C 1.276 177.125 175.800 0.083 0.000 1.101 250 F CA 0.283 58.343 58.000 0.100 0.000 1.301 250 F CB 0.293 39.302 39.000 0.014 0.000 1.062 250 F HN 0.200 nan 8.300 nan 0.000 0.583 251 E N 0.801 121.181 120.200 0.300 0.000 2.314 251 E HA 0.597 4.947 4.350 -0.000 0.000 0.272 251 E C -0.849 175.817 176.600 0.111 0.000 0.884 251 E CA -1.233 55.264 56.400 0.163 0.000 0.753 251 E CB 2.192 31.965 29.700 0.122 0.000 1.213 251 E HN 0.651 nan 8.360 nan 0.000 0.432 252 A N 1.130 123.991 122.820 0.067 0.000 2.561 252 A HA 0.385 4.705 4.320 -0.000 0.000 0.234 252 A C 1.252 178.850 177.584 0.024 0.000 1.055 252 A CA 1.269 53.325 52.037 0.033 0.000 0.756 252 A CB -0.429 18.584 19.000 0.022 0.000 0.986 252 A HN 0.932 nan 8.150 nan 0.000 0.505 253 G N 0.722 109.527 108.800 0.008 0.000 2.258 253 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 253 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 253 G C 0.348 175.238 174.900 -0.018 0.000 1.006 253 G CA 0.429 45.525 45.100 -0.006 0.000 0.620 253 G HN 0.974 nan 8.290 nan 0.000 0.511 254 Q N 0.824 120.628 119.800 0.006 0.000 2.395 254 Q HA 0.443 4.783 4.340 -0.000 0.000 0.271 254 Q C 0.018 175.971 176.000 -0.078 0.000 1.026 254 Q CA 0.556 56.337 55.803 -0.037 0.000 0.900 254 Q CB 0.479 29.273 28.738 0.092 0.000 1.266 254 Q HN 0.423 nan 8.270 nan 0.000 0.430 255 K N 2.072 122.323 120.400 -0.248 0.000 2.206 255 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 255 K C -1.360 174.978 176.600 -0.436 0.000 0.967 255 K CA -0.324 55.837 56.287 -0.211 0.000 0.844 255 K CB 1.070 33.468 32.500 -0.169 0.000 1.099 255 K HN 0.395 nan 8.250 nan 0.000 0.441 256 Y N -0.552 119.682 120.300 -0.111 0.000 2.581 256 Y HA 0.533 5.083 4.550 0.000 0.000 0.345 256 Y C 0.534 176.428 175.900 -0.010 0.000 1.036 256 Y CA -0.967 57.067 58.100 -0.111 0.000 1.042 256 Y CB 2.348 40.681 38.460 -0.212 0.000 1.289 256 Y HN 0.692 nan 8.280 nan 0.000 0.471 257 G N 1.037 109.969 108.800 0.219 0.000 2.471 257 G HA2 0.761 4.721 3.960 -0.000 0.000 0.332 257 G HA3 0.761 4.721 3.960 -0.000 0.000 0.332 257 G C -1.454 173.599 174.900 0.254 0.000 1.176 257 G CA -0.719 44.556 45.100 0.292 0.000 0.949 257 G HN 0.503 nan 8.290 nan 0.000 0.488 258 I N 0.225 120.952 120.570 0.262 0.000 2.569 258 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 258 I C -1.372 174.830 176.117 0.142 0.000 1.088 258 I CA -0.745 60.649 61.300 0.157 0.000 1.047 258 I CB 2.442 40.486 38.000 0.073 0.000 1.237 258 I HN 0.306 nan 8.210 nan 0.000 0.421 259 L N 7.901 129.198 121.223 0.123 0.000 2.376 259 L HA 0.605 4.944 4.340 -0.000 0.000 0.275 259 L C -1.239 175.672 176.870 0.068 0.000 0.987 259 L CA -0.416 54.467 54.840 0.071 0.000 0.828 259 L CB 1.766 43.864 42.059 0.064 0.000 1.249 259 L HN 0.301 nan 8.230 nan 0.000 0.409 260 V N 5.011 124.949 119.914 0.040 0.000 2.350 260 V HA 0.466 4.586 4.120 -0.000 0.000 0.276 260 V C -0.337 175.766 176.094 0.016 0.000 1.028 260 V CA -0.500 61.824 62.300 0.038 0.000 0.860 260 V CB 1.305 33.150 31.823 0.038 0.000 0.990 260 V HN 0.866 nan 8.190 nan 0.000 0.453 261 N N 3.873 122.582 118.700 0.015 0.000 2.399 261 N HA 0.620 5.360 4.740 -0.000 0.000 0.280 261 N C 0.026 175.516 175.510 -0.032 0.000 1.008 261 N CA -0.237 52.845 53.050 0.052 0.000 0.894 261 N CB 1.760 40.308 38.487 0.101 0.000 1.273 261 N HN 0.719 nan 8.380 nan 0.000 0.486 262 G N 1.945 110.714 108.800 -0.053 0.000 2.476 262 G HA2 0.244 4.203 3.960 -0.000 0.000 0.269 262 G HA3 0.244 4.203 3.960 -0.000 0.000 0.269 262 G C 0.722 175.594 174.900 -0.046 0.000 1.195 262 G CA -0.439 44.614 45.100 -0.078 0.000 0.843 262 G HN 0.606 nan 8.290 nan 0.000 0.545 263 M N 1.022 120.595 119.600 -0.045 0.000 2.495 263 M HA 0.211 4.691 4.480 -0.000 0.000 0.237 263 M C 1.745 178.046 176.300 0.001 0.000 1.131 263 M CA 0.675 55.967 55.300 -0.014 0.000 1.032 263 M CB -0.138 32.450 32.600 -0.019 0.000 1.513 263 M HN 0.988 nan 8.290 nan 0.000 0.488 264 G N -0.322 108.467 108.800 -0.019 0.000 3.180 264 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.197 264 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.197 264 G C 0.724 175.610 174.900 -0.023 0.000 1.149 264 G CA 0.047 45.137 45.100 -0.017 0.000 0.847 264 G HN 0.489 nan 8.290 nan 0.000 0.469 265 A N 0.563 123.370 122.820 -0.021 0.000 2.503 265 A HA 0.659 4.979 4.320 -0.000 0.000 0.263 265 A C 0.651 178.222 177.584 -0.022 0.000 1.258 265 A CA 1.248 53.273 52.037 -0.020 0.000 0.936 265 A CB 0.218 19.209 19.000 -0.015 0.000 1.070 265 A HN 0.492 nan 8.150 nan 0.000 0.522 266 T N 3.380 117.915 114.554 -0.031 0.000 2.733 266 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 266 T C -2.698 171.987 174.700 -0.025 0.000 0.956 266 T CA -0.946 61.134 62.100 -0.033 0.000 0.987 266 T CB 1.132 69.966 68.868 -0.057 0.000 0.920 266 T HN 0.117 nan 8.240 nan 0.000 0.470 267 P HA 0.158 nan 4.420 nan 0.000 0.268 267 P C 0.942 178.258 177.300 0.028 0.000 1.208 267 P CA -0.270 62.838 63.100 0.013 0.000 0.777 267 P CB 0.622 32.337 31.700 0.025 0.000 0.875 268 L N 1.478 122.734 121.223 0.055 0.000 2.079 268 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 268 L C 2.495 179.501 176.870 0.227 0.000 1.081 268 L CA 1.603 56.512 54.840 0.116 0.000 0.752 268 L CB -0.575 41.600 42.059 0.195 0.000 0.896 268 L HN 0.507 nan 8.230 nan 0.000 0.433 269 M N 0.140 119.851 119.600 0.185 0.000 2.089 269 M HA -0.321 4.159 4.480 -0.000 0.000 0.257 269 M C 2.016 178.421 176.300 0.175 0.000 1.071 269 M CA 2.082 57.493 55.300 0.184 0.000 1.096 269 M CB -0.169 32.492 32.600 0.103 0.000 1.330 269 M HN 0.207 nan 8.290 nan 0.000 0.403 270 E N -0.365 119.901 120.200 0.110 0.000 2.152 270 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 270 E C 2.069 178.730 176.600 0.102 0.000 0.983 270 E CA 1.367 57.826 56.400 0.097 0.000 0.818 270 E CB -0.129 29.603 29.700 0.052 0.000 0.758 270 E HN 0.725 nan 8.360 nan 0.000 0.467 271 Q N -0.290 119.527 119.800 0.029 0.000 2.172 271 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 271 Q C 1.695 177.655 176.000 -0.066 0.000 0.964 271 Q CA 1.043 56.805 55.803 -0.068 0.000 0.855 271 Q CB -0.033 28.567 28.738 -0.230 0.000 0.918 271 Q HN 0.288 nan 8.270 nan 0.000 0.444 272 F N 0.225 120.234 119.950 0.099 0.000 2.234 272 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 272 F C 1.984 177.839 175.800 0.091 0.000 1.089 272 F CA 0.571 58.621 58.000 0.083 0.000 1.343 272 F CB 0.032 39.059 39.000 0.046 0.000 1.040 272 F HN -0.010 nan 8.300 nan 0.000 0.498 273 I N -0.871 119.856 120.570 0.263 0.000 2.264 273 I HA -0.335 3.834 4.170 -0.000 0.000 0.248 273 I C 2.299 178.526 176.117 0.183 0.000 1.111 273 I CA 1.404 62.817 61.300 0.189 0.000 1.382 273 I CB -0.417 37.681 38.000 0.163 0.000 1.060 273 I HN 0.110 nan 8.210 nan 0.000 0.418 274 F N 0.857 120.842 119.950 0.060 0.000 2.163 274 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 274 F C 2.433 178.250 175.800 0.027 0.000 1.094 274 F CA 1.416 59.437 58.000 0.035 0.000 1.290 274 F CB -0.113 38.891 39.000 0.006 0.000 1.017 274 F HN -0.021 nan 8.300 nan 0.000 0.483 275 M N 1.100 120.787 119.600 0.145 0.000 2.108 275 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 275 M C 1.895 178.194 176.300 -0.002 0.000 1.066 275 M CA 2.013 57.347 55.300 0.057 0.000 1.107 275 M CB -1.099 31.559 32.600 0.095 0.000 1.356 275 M HN 0.221 nan 8.290 nan 0.000 0.406 276 N N 0.288 119.019 118.700 0.053 0.000 2.069 276 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 276 N C 1.244 176.751 175.510 -0.006 0.000 1.031 276 N CA 2.106 55.181 53.050 0.041 0.000 0.852 276 N CB -0.330 38.202 38.487 0.075 0.000 1.018 276 N HN 0.436 nan 8.380 nan 0.000 0.423 277 D N -0.539 119.828 120.400 -0.055 0.000 2.144 277 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 277 D C 2.042 178.217 176.300 -0.207 0.000 0.984 277 D CA 0.716 54.675 54.000 -0.068 0.000 0.834 277 D CB -0.370 40.349 40.800 -0.134 0.000 0.955 277 D HN 0.126 nan 8.370 nan 0.000 0.465 278 V N 1.657 121.372 119.914 -0.333 0.000 2.295 278 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 278 V C 2.606 178.617 176.094 -0.138 0.000 1.049 278 V CA 1.855 63.987 62.300 -0.279 0.000 1.024 278 V CB -0.865 30.808 31.823 -0.251 0.000 0.648 278 V HN 0.180 nan 8.190 nan 0.000 0.447 279 A N -0.162 122.606 122.820 -0.088 0.000 1.892 279 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 279 A C 2.260 179.825 177.584 -0.032 0.000 1.188 279 A CA 2.459 54.467 52.037 -0.048 0.000 0.631 279 A CB -0.534 18.456 19.000 -0.018 0.000 0.822 279 A HN 0.561 nan 8.150 nan 0.000 0.447 280 K N -0.460 119.939 120.400 -0.003 0.000 2.032 280 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 280 K C 1.776 178.396 176.600 0.033 0.000 1.048 280 K CA 1.524 57.838 56.287 0.045 0.000 0.927 280 K CB -0.401 32.180 32.500 0.135 0.000 0.712 280 K HN 0.474 nan 8.250 nan 0.000 0.441 281 L N 0.679 121.894 121.223 -0.014 0.000 2.265 281 L HA -0.146 4.193 4.340 -0.000 0.000 0.215 281 L C 1.981 178.829 176.870 -0.036 0.000 1.117 281 L CA 0.811 55.625 54.840 -0.043 0.000 0.782 281 L CB -0.216 41.752 42.059 -0.151 0.000 0.914 281 L HN 0.194 nan 8.230 nan 0.000 0.441 282 L N -1.632 119.553 121.223 -0.064 0.000 2.416 282 L HA -0.065 4.275 4.340 -0.000 0.000 0.216 282 L C 2.583 179.402 176.870 -0.086 0.000 1.098 282 L CA 0.597 55.374 54.840 -0.106 0.000 0.840 282 L CB -0.442 41.519 42.059 -0.163 0.000 0.981 282 L HN 0.193 nan 8.230 nan 0.000 0.462 283 T N -0.037 114.489 114.554 -0.047 0.000 2.803 283 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 283 T C 1.662 176.348 174.700 -0.023 0.000 1.052 283 T CA 1.551 63.631 62.100 -0.033 0.000 1.136 283 T CB -0.048 68.812 68.868 -0.013 0.000 0.864 283 T HN 0.384 nan 8.240 nan 0.000 0.467 284 E N 0.843 121.038 120.200 -0.010 0.000 2.153 284 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 284 E C 2.027 178.628 176.600 0.002 0.000 0.988 284 E CA 0.889 57.293 56.400 0.005 0.000 0.811 284 E CB -0.217 29.497 29.700 0.023 0.000 0.746 284 E HN 0.636 nan 8.360 nan 0.000 0.466 285 E N 0.885 121.072 120.200 -0.022 0.000 2.358 285 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 285 E C 0.146 176.721 176.600 -0.042 0.000 1.010 285 E CA -0.020 56.364 56.400 -0.027 0.000 0.856 285 E CB -0.260 29.367 29.700 -0.122 0.000 0.795 285 E HN 0.196 nan 8.360 nan 0.000 0.504 286 N N 1.141 119.813 118.700 -0.048 0.000 2.725 286 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 286 N C 0.058 175.541 175.510 -0.045 0.000 1.031 286 N CA 0.936 53.965 53.050 -0.036 0.000 0.720 286 N CB -1.842 36.637 38.487 -0.012 0.000 0.930 286 N HN 0.434 nan 8.380 nan 0.000 0.543 287 I N -2.985 117.531 120.570 -0.090 0.000 2.793 287 I HA 0.480 4.650 4.170 -0.000 0.000 0.313 287 I C 0.478 176.566 176.117 -0.049 0.000 0.998 287 I CA -0.839 60.417 61.300 -0.073 0.000 1.140 287 I CB 1.513 39.414 38.000 -0.164 0.000 1.327 287 I HN -0.119 nan 8.210 nan 0.000 0.491 288 E N 3.568 123.761 120.200 -0.011 0.000 2.081 288 E HA 0.353 4.703 4.350 -0.000 0.000 0.276 288 E C -1.139 175.471 176.600 0.016 0.000 0.950 288 E CA -0.820 55.575 56.400 -0.008 0.000 0.776 288 E CB 1.153 30.845 29.700 -0.014 0.000 1.094 288 E HN 0.424 nan 8.360 nan 0.000 0.402 289 I N 6.891 127.466 120.570 0.009 0.000 2.287 289 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 289 I C 0.803 176.951 176.117 0.051 0.000 1.069 289 I CA 0.114 61.435 61.300 0.035 0.000 1.237 289 I CB 0.610 38.613 38.000 0.005 0.000 1.418 289 I HN 0.717 nan 8.210 nan 0.000 0.481 290 L N 5.738 127.015 121.223 0.090 0.000 2.554 290 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 290 L C 0.053 177.041 176.870 0.197 0.000 1.104 290 L CA 0.412 55.317 54.840 0.108 0.000 0.866 290 L CB 0.119 42.232 42.059 0.089 0.000 1.047 290 L HN 0.362 nan 8.230 nan 0.000 0.468 291 F N 1.044 121.015 119.950 0.033 0.000 2.573 291 F HA 0.471 4.998 4.527 -0.000 0.000 0.316 291 F C -0.983 174.836 175.800 0.032 0.000 1.148 291 F CA -0.752 57.273 58.000 0.042 0.000 0.940 291 F CB 1.293 40.330 39.000 0.061 0.000 1.214 291 F HN -0.257 nan 8.300 nan 0.000 0.448 292 K N 5.112 125.160 120.400 -0.587 0.000 2.426 292 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 292 K C -1.647 174.601 176.600 -0.588 0.000 0.941 292 K CA -1.253 54.803 56.287 -0.384 0.000 0.808 292 K CB 3.032 35.432 32.500 -0.167 0.000 1.265 292 K HN 0.573 nan 8.250 nan 0.000 0.432 293 K N 1.478 121.684 120.400 -0.323 0.000 2.561 293 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 293 K C -1.941 174.587 176.600 -0.120 0.000 0.942 293 K CA -0.627 55.486 56.287 -0.289 0.000 0.818 293 K CB 1.938 34.203 32.500 -0.391 0.000 1.306 293 K HN 0.371 nan 8.250 nan 0.000 0.435 294 V N 2.240 122.125 119.914 -0.049 0.000 2.709 294 V HA 0.945 5.064 4.120 -0.000 0.000 0.308 294 V C 0.142 176.275 176.094 0.064 0.000 1.062 294 V CA 0.043 62.282 62.300 -0.102 0.000 0.901 294 V CB 1.441 32.939 31.823 -0.542 0.000 1.003 294 V HN 1.069 nan 8.190 nan 0.000 0.425 295 G N 3.227 112.045 108.800 0.031 0.000 2.362 295 G HA2 0.076 4.036 3.960 -0.000 0.000 0.288 295 G HA3 0.076 4.036 3.960 -0.000 0.000 0.288 295 G C -1.643 173.090 174.900 -0.278 0.000 1.305 295 G CA -0.969 44.032 45.100 -0.165 0.000 0.910 295 G HN 0.532 nan 8.290 nan 0.000 0.518 296 N N 0.635 119.056 118.700 -0.465 0.000 2.521 296 N HA 0.485 5.225 4.740 -0.000 0.000 0.236 296 N C -0.213 175.045 175.510 -0.420 0.000 1.067 296 N CA -0.208 52.658 53.050 -0.307 0.000 0.939 296 N CB 0.524 38.893 38.487 -0.197 0.000 1.201 296 N HN 0.493 nan 8.380 nan 0.000 0.511 297 Y N 0.203 120.550 120.300 0.078 0.000 2.581 297 Y HA 0.331 4.881 4.550 -0.000 0.000 0.271 297 Y C 0.767 176.808 175.900 0.236 0.000 1.100 297 Y CA -0.040 58.192 58.100 0.221 0.000 1.281 297 Y CB 0.727 39.297 38.460 0.183 0.000 1.237 297 Y HN 0.298 nan 8.280 nan 0.000 0.514 298 M N 1.651 121.392 119.600 0.234 0.000 2.073 298 M HA 0.288 4.768 4.480 -0.000 0.000 0.261 298 M C -0.742 175.614 176.300 0.093 0.000 0.928 298 M CA -0.350 55.033 55.300 0.139 0.000 1.006 298 M CB 0.737 33.379 32.600 0.070 0.000 1.893 298 M HN 0.203 nan 8.290 nan 0.000 0.440 299 T N -0.348 114.275 114.554 0.115 0.000 2.888 299 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 299 T C 0.124 174.948 174.700 0.207 0.000 1.013 299 T CA -0.683 61.479 62.100 0.102 0.000 0.938 299 T CB 1.587 70.488 68.868 0.055 0.000 1.298 299 T HN 0.511 nan 8.240 nan 0.000 0.580 300 S N 0.048 115.852 115.700 0.174 0.000 2.317 300 S HA 0.474 4.943 4.470 -0.000 0.000 0.144 300 S C 0.602 175.332 174.600 0.215 0.000 1.660 300 S CA -0.496 57.873 58.200 0.283 0.000 1.273 300 S CB -1.651 61.656 63.200 0.178 0.000 1.330 300 S HN 0.819 nan 8.310 nan 0.000 0.395 301 I N 0.857 121.487 120.570 0.100 0.000 4.906 301 I HA -0.380 3.790 4.170 -0.000 0.000 0.038 301 I C 0.785 176.903 176.117 0.003 0.000 0.635 301 I CA 1.876 63.167 61.300 -0.015 0.000 0.214 301 I CB -0.808 37.139 38.000 -0.087 0.000 0.324 301 I HN 0.643 nan 8.210 nan 0.000 0.150 302 D N 1.703 122.107 120.400 0.007 0.000 2.501 302 D HA 0.204 4.844 4.640 -0.000 0.000 0.224 302 D C 0.444 176.750 176.300 0.010 0.000 1.202 302 D CA -0.198 53.801 54.000 -0.001 0.000 0.829 302 D CB 0.025 40.817 40.800 -0.014 0.000 1.023 302 D HN 0.517 nan 8.370 nan 0.000 0.499 303 M N 1.580 121.198 119.600 0.031 0.000 2.260 303 M HA 0.238 4.718 4.480 -0.000 0.000 0.348 303 M C -0.341 175.956 176.300 -0.005 0.000 1.342 303 M CA -0.010 55.302 55.300 0.021 0.000 1.040 303 M CB 0.652 33.274 32.600 0.037 0.000 1.810 303 M HN 0.097 nan 8.290 nan 0.000 0.453 304 A N 4.619 127.429 122.820 -0.017 0.000 2.320 304 A HA 0.753 5.073 4.320 -0.000 0.000 0.287 304 A C 0.264 177.818 177.584 -0.049 0.000 1.181 304 A CA 0.360 52.378 52.037 -0.032 0.000 0.831 304 A CB 0.049 19.030 19.000 -0.031 0.000 1.102 304 A HN 1.195 nan 8.150 nan 0.000 0.513 305 G N 0.432 109.192 108.800 -0.067 0.000 2.341 305 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 305 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 305 G C -1.420 173.405 174.900 -0.126 0.000 1.298 305 G CA -0.034 45.008 45.100 -0.097 0.000 0.868 305 G HN 2.043 nan 8.290 nan 0.000 0.540 306 L N -2.559 118.562 121.223 -0.170 0.000 2.892 306 L HA 0.998 5.338 4.340 -0.000 0.000 0.269 306 L C -0.114 176.646 176.870 -0.183 0.000 1.058 306 L CA -0.490 54.228 54.840 -0.204 0.000 0.923 306 L CB 1.355 43.212 42.059 -0.338 0.000 1.518 306 L HN 1.747 nan 8.230 nan 0.000 0.402 307 S N 0.176 115.793 115.700 -0.138 0.000 2.595 307 S HA 0.898 5.368 4.470 -0.000 0.000 0.281 307 S C -1.472 173.121 174.600 -0.011 0.000 1.117 307 S CA -0.698 57.468 58.200 -0.058 0.000 0.873 307 S CB 1.903 65.100 63.200 -0.004 0.000 1.108 307 S HN 1.121 nan 8.310 nan 0.000 0.477 308 L N 1.608 122.875 121.223 0.075 0.000 2.325 308 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 308 L C -0.789 176.164 176.870 0.137 0.000 1.004 308 L CA 0.232 55.163 54.840 0.151 0.000 0.823 308 L CB 1.657 43.872 42.059 0.259 0.000 1.236 308 L HN 0.935 nan 8.230 nan 0.000 0.415 309 T N 6.430 121.063 114.554 0.132 0.000 2.807 309 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 309 T C -0.325 174.481 174.700 0.177 0.000 0.993 309 T CA -0.336 61.851 62.100 0.145 0.000 0.970 309 T CB 1.110 70.040 68.868 0.104 0.000 0.950 309 T HN 0.536 nan 8.240 nan 0.000 0.441 310 M N 3.392 123.142 119.600 0.249 0.000 2.393 310 M HA 0.558 5.038 4.480 -0.000 0.000 0.316 310 M C -0.903 175.580 176.300 0.304 0.000 1.087 310 M CA -0.784 54.657 55.300 0.235 0.000 0.937 310 M CB 2.534 35.215 32.600 0.135 0.000 1.668 310 M HN 0.508 nan 8.290 nan 0.000 0.438 311 I N 3.110 123.819 120.570 0.231 0.000 2.362 311 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 311 I C -0.459 175.734 176.117 0.127 0.000 0.994 311 I CA -0.642 60.791 61.300 0.222 0.000 1.158 311 I CB 1.030 39.117 38.000 0.145 0.000 1.315 311 I HN 0.680 nan 8.210 nan 0.000 0.451 312 K N 7.581 127.995 120.400 0.025 0.000 2.383 312 K HA 0.241 4.560 4.320 -0.000 0.000 0.286 312 K C -0.685 175.834 176.600 -0.134 0.000 1.051 312 K CA -0.245 55.809 56.287 -0.389 0.000 0.974 312 K CB 0.537 32.886 32.500 -0.251 0.000 0.968 312 K HN 0.678 nan 8.250 nan 0.000 0.475 313 L N 5.574 126.624 121.223 -0.289 0.000 2.466 313 L HA 0.141 4.481 4.340 -0.000 0.000 0.248 313 L C 0.243 176.859 176.870 -0.423 0.000 1.240 313 L CA 0.102 54.820 54.840 -0.203 0.000 1.180 313 L CB 0.156 42.140 42.059 -0.125 0.000 1.413 313 L HN 0.640 nan 8.230 nan 0.000 0.406 314 E N 2.064 121.874 120.200 -0.650 0.000 2.354 314 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 314 E C -0.687 175.355 176.600 -0.929 0.000 1.405 314 E CA -0.003 56.001 56.400 -0.660 0.000 1.728 314 E CB 0.170 29.588 29.700 -0.471 0.000 1.471 314 E HN 0.365 nan 8.360 nan 0.000 0.441 315 D N 0.126 119.993 120.400 -0.889 0.000 2.266 315 D HA -0.035 4.605 4.640 -0.000 0.000 0.174 315 D C -0.189 175.815 176.300 -0.493 0.000 1.096 315 D CA -0.314 53.220 54.000 -0.776 0.000 0.853 315 D CB 0.776 40.859 40.800 -1.195 0.000 3.128 315 D HN -0.121 nan 8.370 nan 0.000 0.484 316 D N 1.622 121.871 120.400 -0.252 0.000 2.221 316 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 316 D C 1.616 177.892 176.300 -0.039 0.000 0.982 316 D CA 1.075 55.004 54.000 -0.120 0.000 0.857 316 D CB 0.325 41.077 40.800 -0.079 0.000 0.934 316 D HN 0.380 nan 8.370 nan 0.000 0.475 317 Q N -0.446 119.344 119.800 -0.017 0.000 2.124 317 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 317 Q C 1.619 177.760 176.000 0.235 0.000 0.977 317 Q CA 1.191 57.060 55.803 0.110 0.000 0.850 317 Q CB -0.303 28.527 28.738 0.153 0.000 0.901 317 Q HN 0.310 nan 8.270 nan 0.000 0.429 318 W N 0.010 121.269 121.300 -0.067 0.000 2.338 318 W HA -0.157 4.503 4.660 -0.000 0.000 0.304 318 W C 1.947 178.394 176.519 -0.120 0.000 1.212 318 W CA 0.754 58.042 57.345 -0.096 0.000 1.264 318 W CB -1.448 27.952 29.460 -0.099 0.000 1.142 318 W HN 0.280 nan 8.180 nan 0.000 0.512 319 L N 1.232 122.534 121.223 0.131 0.000 2.017 319 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 319 L C 2.200 179.097 176.870 0.045 0.000 1.073 319 L CA 1.997 56.865 54.840 0.048 0.000 0.745 319 L CB -1.000 41.091 42.059 0.054 0.000 0.894 319 L HN -0.102 nan 8.230 nan 0.000 0.432 320 K N -0.515 119.918 120.400 0.054 0.000 2.103 320 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 320 K C 1.821 178.437 176.600 0.026 0.000 1.048 320 K CA 1.594 57.909 56.287 0.047 0.000 0.930 320 K CB -0.304 32.222 32.500 0.044 0.000 0.716 320 K HN 0.367 nan 8.250 nan 0.000 0.444 321 N N 0.906 119.613 118.700 0.011 0.000 2.216 321 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 321 N C 1.710 177.151 175.510 -0.115 0.000 1.017 321 N CA 0.791 53.812 53.050 -0.047 0.000 0.861 321 N CB -0.163 38.290 38.487 -0.057 0.000 0.986 321 N HN 0.092 nan 8.380 nan 0.000 0.428 322 L N 0.482 121.626 121.223 -0.131 0.000 2.191 322 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 322 L C 0.939 177.833 176.870 0.041 0.000 1.103 322 L CA 0.941 55.661 54.840 -0.201 0.000 0.769 322 L CB -0.172 41.570 42.059 -0.527 0.000 0.908 322 L HN 0.180 nan 8.230 nan 0.000 0.438 323 N N -0.754 117.998 118.700 0.086 0.000 2.236 323 N HA 0.006 4.746 4.740 -0.000 0.000 0.196 323 N C 0.415 175.976 175.510 0.085 0.000 1.114 323 N CA 0.017 53.169 53.050 0.171 0.000 0.859 323 N CB 0.220 38.814 38.487 0.177 0.000 0.982 323 N HN 0.246 nan 8.380 nan 0.000 0.493 324 E N 1.342 121.545 120.200 0.005 0.000 2.436 324 E HA -0.028 4.322 4.350 -0.000 0.000 0.262 324 E C -0.783 175.782 176.600 -0.058 0.000 1.063 324 E CA -0.047 56.337 56.400 -0.028 0.000 0.944 324 E CB 0.409 30.072 29.700 -0.063 0.000 0.950 324 E HN 0.010 nan 8.360 nan 0.000 0.444 325 D N 1.070 121.434 120.400 -0.061 0.000 2.414 325 D HA 0.296 4.936 4.640 -0.000 0.000 0.242 325 D C -0.762 175.434 176.300 -0.174 0.000 1.129 325 D CA 0.390 54.344 54.000 -0.076 0.000 0.885 325 D CB 0.724 41.489 40.800 -0.059 0.000 1.198 325 D HN 0.311 nan 8.370 nan 0.000 0.437 326 V N -1.014 118.826 119.914 -0.124 0.000 3.087 326 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 326 V C -1.109 174.962 176.094 -0.039 0.000 1.187 326 V CA -1.065 61.145 62.300 -0.150 0.000 0.999 326 V CB 2.554 34.229 31.823 -0.247 0.000 1.049 326 V HN 0.229 nan 8.190 nan 0.000 0.431 327 K N 2.578 122.960 120.400 -0.030 0.000 2.687 327 K HA 0.541 4.860 4.320 -0.000 0.000 0.197 327 K C -0.249 176.373 176.600 0.037 0.000 1.049 327 K CA -0.038 56.262 56.287 0.022 0.000 1.030 327 K CB 1.352 33.860 32.500 0.012 0.000 1.261 327 K HN 1.171 nan 8.250 nan 0.000 0.565 328 T N -2.815 111.786 114.554 0.079 0.000 2.910 328 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 328 T C 1.570 176.290 174.700 0.033 0.000 1.050 328 T CA -0.873 61.274 62.100 0.078 0.000 1.011 328 T CB 1.197 70.171 68.868 0.177 0.000 1.195 328 T HN 0.156 nan 8.240 nan 0.000 0.540 329 I N 0.223 120.744 120.570 -0.083 0.000 2.315 329 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 329 I C 1.854 177.876 176.117 -0.158 0.000 1.117 329 I CA 1.019 62.150 61.300 -0.282 0.000 1.404 329 I CB -0.086 37.606 38.000 -0.514 0.000 1.071 329 I HN 0.601 nan 8.210 nan 0.000 0.419 330 S N -0.740 114.940 115.700 -0.033 0.000 2.593 330 S HA 0.110 4.580 4.470 -0.000 0.000 0.236 330 S C -0.303 174.565 174.600 0.447 0.000 0.991 330 S CA -0.343 57.905 58.200 0.080 0.000 0.963 330 S CB 0.428 63.538 63.200 -0.151 0.000 0.865 330 S HN 0.395 nan 8.310 nan 0.000 0.488 331 W N 0.000 121.439 121.300 0.232 0.000 2.388 331 W HA 0.000 4.660 4.660 0.000 0.000 0.303 331 W CA 0.000 57.496 57.345 0.251 0.000 1.226 331 W CB 0.000 29.641 29.460 0.301 0.000 1.126 331 W HN 0.000 nan 8.180 nan 0.000 0.535