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 1wob_1_D DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.247 176.300 -0.088 0.000 0.893 3 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 3 R CB 0.000 30.301 30.300 0.002 0.000 0.687 4 K N 3.927 124.326 120.400 -0.003 0.000 2.349 4 K HA 0.148 4.468 4.320 -0.000 0.000 0.288 4 K C -0.638 176.045 176.600 0.138 0.000 1.058 4 K CA -0.283 56.014 56.287 0.017 0.000 0.953 4 K CB 0.385 32.935 32.500 0.084 0.000 0.997 4 K HN 0.302 nan 8.250 nan 0.000 0.477 5 Y N 2.980 123.304 120.300 0.040 0.000 2.578 5 Y HA 0.023 4.573 4.550 -0.000 0.000 0.339 5 Y C -0.090 175.858 175.900 0.079 0.000 1.231 5 Y CA -0.012 58.099 58.100 0.019 0.000 1.461 5 Y CB 0.223 38.646 38.460 -0.062 0.000 1.323 5 Y HN 0.425 nan 8.280 nan 0.000 0.590 6 F N 2.260 122.247 119.950 0.061 0.000 2.539 6 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 6 F C -1.406 174.346 175.800 -0.080 0.000 1.148 6 F CA -0.943 57.053 58.000 -0.006 0.000 0.940 6 F CB 0.942 39.961 39.000 0.032 0.000 1.194 6 F HN 0.077 nan 8.300 nan 0.000 0.438 7 V N 5.820 125.620 119.914 -0.190 0.000 2.378 7 V HA 0.805 4.925 4.120 -0.000 0.000 0.288 7 V C -0.225 175.860 176.094 -0.015 0.000 1.016 7 V CA -0.592 61.697 62.300 -0.018 0.000 0.840 7 V CB 1.117 32.896 31.823 -0.074 0.000 0.994 7 V HN 0.903 nan 8.190 nan 0.000 0.431 8 A N 3.961 126.920 122.820 0.231 0.000 2.340 8 A HA 0.955 5.275 4.320 -0.000 0.000 0.331 8 A C -0.045 177.718 177.584 0.298 0.000 1.140 8 A CA -0.460 51.733 52.037 0.260 0.000 0.801 8 A CB 1.640 20.923 19.000 0.473 0.000 1.234 8 A HN 1.284 nan 8.150 nan 0.000 0.469 9 A N 2.006 124.913 122.820 0.145 0.000 2.277 9 A HA 0.553 4.873 4.320 -0.000 0.000 0.318 9 A C -0.315 177.271 177.584 0.002 0.000 1.339 9 A CA -0.588 51.381 52.037 -0.114 0.000 0.875 9 A CB -0.106 18.556 19.000 -0.562 0.000 1.158 9 A HN 0.729 nan 8.150 nan 0.000 0.514 10 N N 2.976 121.734 118.700 0.097 0.000 2.645 10 N HA 0.127 4.867 4.740 -0.000 0.000 0.233 10 N C 0.179 175.811 175.510 0.205 0.000 1.058 10 N CA -0.665 52.449 53.050 0.107 0.000 0.942 10 N CB 0.038 38.541 38.487 0.027 0.000 1.210 10 N HN 0.674 nan 8.380 nan 0.000 0.512 11 W N 3.123 124.452 121.300 0.049 0.000 2.632 11 W HA 0.039 4.699 4.660 -0.000 0.000 0.248 11 W C 1.078 177.597 176.519 0.001 0.000 1.259 11 W CA -0.156 57.197 57.345 0.015 0.000 1.288 11 W CB -0.707 28.773 29.460 0.035 0.000 1.136 11 W HN 0.509 nan 8.180 nan 0.000 0.640 12 K N -1.363 119.148 120.400 0.186 0.000 2.128 12 K HA -0.353 3.967 4.320 -0.000 0.000 0.209 12 K C 0.316 176.964 176.600 0.079 0.000 1.577 12 K CA 1.325 57.641 56.287 0.048 0.000 0.659 12 K CB -1.601 30.893 32.500 -0.011 0.000 0.684 12 K HN 0.023 nan 8.250 nan 0.000 0.906 13 C N 3.416 122.729 119.300 0.022 0.000 2.861 13 C HA 0.255 4.715 4.460 -0.000 0.000 0.542 13 C C -0.643 174.363 174.990 0.026 0.000 1.074 13 C CA -0.320 58.709 59.018 0.018 0.000 1.232 13 C CB -2.299 25.429 27.740 -0.019 0.000 1.433 13 C HN 0.333 nan 8.230 nan 0.000 0.606 14 N N 1.140 119.879 118.700 0.066 0.000 2.416 14 N HA 0.717 5.457 4.740 -0.000 0.000 0.276 14 N C -0.495 175.034 175.510 0.032 0.000 1.261 14 N CA 0.376 53.436 53.050 0.016 0.000 0.790 14 N CB 2.117 40.579 38.487 -0.043 0.000 1.554 14 N HN 0.740 nan 8.380 nan 0.000 0.481 15 G N -0.033 108.742 108.800 -0.042 0.000 2.576 15 G HA2 0.112 4.072 3.960 -0.000 0.000 0.686 15 G HA3 0.112 4.072 3.960 -0.000 0.000 0.686 15 G C -0.894 174.013 174.900 0.011 0.000 1.242 15 G CA -0.498 44.540 45.100 -0.104 0.000 0.819 15 G HN 0.776 nan 8.290 nan 0.000 0.655 16 T N -0.680 113.786 114.554 -0.147 0.000 2.896 16 T HA 0.672 5.022 4.350 -0.000 0.000 0.297 16 T C 1.633 176.194 174.700 -0.232 0.000 1.108 16 T CA -0.273 61.765 62.100 -0.104 0.000 1.004 16 T CB 1.742 70.561 68.868 -0.083 0.000 1.159 16 T HN 0.874 nan 8.240 nan 0.000 0.499 17 L N 0.353 121.437 121.223 -0.230 0.000 2.051 17 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 17 L C 2.804 179.618 176.870 -0.093 0.000 1.076 17 L CA 1.504 56.147 54.840 -0.329 0.000 0.758 17 L CB -0.503 41.311 42.059 -0.409 0.000 0.890 17 L HN 0.704 nan 8.230 nan 0.000 0.433 18 E N -0.050 120.090 120.200 -0.100 0.000 2.046 18 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 18 E C 2.440 178.975 176.600 -0.110 0.000 0.982 18 E CA 1.566 57.922 56.400 -0.073 0.000 0.800 18 E CB -0.284 29.373 29.700 -0.071 0.000 0.756 18 E HN 0.560 nan 8.360 nan 0.000 0.449 19 S N 0.764 116.369 115.700 -0.158 0.000 2.383 19 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 19 S C 2.232 176.654 174.600 -0.297 0.000 1.030 19 S CA 0.980 59.049 58.200 -0.220 0.000 1.002 19 S CB -0.583 62.468 63.200 -0.248 0.000 0.829 19 S HN 0.177 nan 8.310 nan 0.000 0.467 20 I N 1.843 122.235 120.570 -0.296 0.000 2.252 20 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 20 I C 2.812 178.803 176.117 -0.209 0.000 1.102 20 I CA 1.492 62.603 61.300 -0.315 0.000 1.385 20 I CB -0.348 37.545 38.000 -0.179 0.000 1.064 20 I HN 0.330 nan 8.210 nan 0.000 0.414 21 K N 0.672 121.011 120.400 -0.101 0.000 2.063 21 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 21 K C 2.367 178.881 176.600 -0.143 0.000 1.048 21 K CA 2.018 58.240 56.287 -0.109 0.000 0.928 21 K CB -0.130 32.359 32.500 -0.018 0.000 0.713 21 K HN 0.155 nan 8.250 nan 0.000 0.442 22 S N 0.213 115.822 115.700 -0.152 0.000 2.368 22 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 22 S C 1.903 176.372 174.600 -0.219 0.000 1.029 22 S CA 0.956 59.064 58.200 -0.154 0.000 0.988 22 S CB -0.268 62.849 63.200 -0.138 0.000 0.838 22 S HN 0.341 nan 8.310 nan 0.000 0.462 23 L N 2.054 123.077 121.223 -0.334 0.000 2.027 23 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 23 L C 2.827 179.274 176.870 -0.705 0.000 1.074 23 L CA 2.695 57.210 54.840 -0.543 0.000 0.745 23 L CB -1.514 40.129 42.059 -0.694 0.000 0.898 23 L HN 0.621 nan 8.230 nan 0.000 0.433 24 T N -3.413 110.851 114.554 -0.484 0.000 2.849 24 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 24 T C 1.809 176.401 174.700 -0.180 0.000 1.066 24 T CA 1.614 63.510 62.100 -0.340 0.000 1.130 24 T CB -0.793 67.954 68.868 -0.202 0.000 0.864 24 T HN 0.356 nan 8.240 nan 0.000 0.481 25 N N 1.095 119.701 118.700 -0.156 0.000 2.084 25 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 25 N C 2.112 177.631 175.510 0.015 0.000 1.030 25 N CA 1.642 54.657 53.050 -0.059 0.000 0.849 25 N CB -0.376 38.072 38.487 -0.065 0.000 1.012 25 N HN 0.413 nan 8.380 nan 0.000 0.423 26 S N -0.180 115.520 115.700 -0.000 0.000 2.348 26 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 26 S C 1.598 176.401 174.600 0.339 0.000 1.033 26 S CA 0.812 59.093 58.200 0.135 0.000 1.010 26 S CB -0.486 62.792 63.200 0.131 0.000 0.891 26 S HN 0.275 nan 8.310 nan 0.000 0.442 27 F N 2.708 122.723 119.950 0.109 0.000 2.087 27 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 27 F C 2.287 178.273 175.800 0.311 0.000 1.100 27 F CA 0.612 58.717 58.000 0.175 0.000 1.226 27 F CB -1.545 37.371 39.000 -0.140 0.000 0.983 27 F HN 0.203 nan 8.300 nan 0.000 0.479 28 N N 0.558 119.474 118.700 0.360 0.000 2.272 28 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 28 N C 1.424 177.108 175.510 0.289 0.000 1.014 28 N CA 0.841 54.109 53.050 0.363 0.000 0.870 28 N CB -0.587 38.005 38.487 0.176 0.000 0.975 28 N HN 0.353 nan 8.380 nan 0.000 0.433 29 N N 0.801 119.646 118.700 0.242 0.000 2.309 29 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 29 N C 0.556 176.176 175.510 0.183 0.000 1.018 29 N CA 0.057 53.211 53.050 0.173 0.000 0.876 29 N CB -0.162 38.410 38.487 0.141 0.000 0.972 29 N HN 0.220 nan 8.380 nan 0.000 0.434 30 L N 1.995 123.380 121.223 0.270 0.000 2.455 30 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 30 L C -0.280 176.718 176.870 0.214 0.000 1.174 30 L CA -0.053 54.939 54.840 0.252 0.000 0.869 30 L CB 0.349 42.599 42.059 0.318 0.000 1.130 30 L HN -0.091 nan 8.230 nan 0.000 0.474 31 D N 4.984 125.467 120.400 0.138 0.000 2.373 31 D HA 0.456 5.096 4.640 -0.000 0.000 0.227 31 D C -1.125 175.231 176.300 0.093 0.000 1.091 31 D CA -0.023 54.000 54.000 0.038 0.000 0.840 31 D CB 0.240 41.051 40.800 0.019 0.000 1.060 31 D HN 0.311 nan 8.370 nan 0.000 0.502 32 F N 1.053 120.950 119.950 -0.088 0.000 2.645 32 F HA 0.447 4.974 4.527 -0.000 0.000 0.310 32 F C -1.093 174.638 175.800 -0.114 0.000 1.102 32 F CA -1.285 56.652 58.000 -0.105 0.000 0.952 32 F CB 1.151 40.064 39.000 -0.145 0.000 1.326 32 F HN -0.026 nan 8.300 nan 0.000 0.456 33 D N 4.219 124.667 120.400 0.080 0.000 2.380 33 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 33 D C -1.586 174.777 176.300 0.105 0.000 1.154 33 D CA -2.475 51.519 54.000 -0.009 0.000 0.859 33 D CB 1.662 42.472 40.800 0.017 0.000 1.045 33 D HN 0.374 nan 8.370 nan 0.000 0.495 34 P HA -0.154 nan 4.420 nan 0.000 0.222 34 P C 1.095 178.439 177.300 0.074 0.000 1.147 34 P CA 0.717 63.876 63.100 0.098 0.000 0.790 34 P CB 0.204 31.882 31.700 -0.037 0.000 0.780 35 S N -0.570 115.152 115.700 0.037 0.000 2.481 35 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 35 S C 1.745 176.370 174.600 0.041 0.000 0.996 35 S CA 0.527 58.748 58.200 0.035 0.000 0.942 35 S CB -0.588 62.621 63.200 0.015 0.000 0.768 35 S HN 0.226 nan 8.310 nan 0.000 0.520 36 K N -0.337 120.093 120.400 0.051 0.000 2.348 36 K HA 0.401 4.721 4.320 -0.000 0.000 0.194 36 K C -0.422 176.203 176.600 0.041 0.000 1.052 36 K CA -0.003 56.306 56.287 0.036 0.000 1.004 36 K CB 0.309 32.828 32.500 0.032 0.000 0.873 36 K HN 0.319 nan 8.250 nan 0.000 0.523 37 L N 1.239 122.502 121.223 0.065 0.000 2.464 37 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 37 L C -2.064 174.794 176.870 -0.020 0.000 0.965 37 L CA -0.530 54.319 54.840 0.016 0.000 0.833 37 L CB 2.066 44.088 42.059 -0.063 0.000 1.296 37 L HN -0.137 nan 8.230 nan 0.000 0.405 38 D N 4.161 124.518 120.400 -0.071 0.000 2.317 38 D HA 0.445 5.085 4.640 -0.000 0.000 0.234 38 D C -0.851 175.171 176.300 -0.464 0.000 1.112 38 D CA 0.170 54.052 54.000 -0.196 0.000 0.840 38 D CB 2.036 42.747 40.800 -0.148 0.000 1.078 38 D HN 0.284 nan 8.370 nan 0.000 0.486 39 V N 3.179 122.857 119.914 -0.393 0.000 2.407 39 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 39 V C 0.129 176.063 176.094 -0.266 0.000 1.018 39 V CA -0.764 61.303 62.300 -0.388 0.000 0.842 39 V CB 1.926 33.470 31.823 -0.465 0.000 0.996 39 V HN 0.217 nan 8.190 nan 0.000 0.426 40 V N 5.288 124.978 119.914 -0.374 0.000 2.604 40 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 40 V C -0.313 175.592 176.094 -0.315 0.000 1.043 40 V CA -0.725 61.331 62.300 -0.406 0.000 0.888 40 V CB 2.237 33.611 31.823 -0.747 0.000 0.995 40 V HN 0.570 nan 8.190 nan 0.000 0.429 41 V N 4.235 123.887 119.914 -0.437 0.000 2.459 41 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 41 V C -0.946 174.736 176.094 -0.687 0.000 1.029 41 V CA -0.389 61.581 62.300 -0.549 0.000 0.874 41 V CB 1.588 33.032 31.823 -0.632 0.000 0.985 41 V HN 0.713 nan 8.190 nan 0.000 0.438 42 F N 6.876 126.579 119.950 -0.411 0.000 2.311 42 F HA 0.477 5.004 4.527 -0.000 0.000 0.371 42 F C -1.948 173.747 175.800 -0.175 0.000 1.083 42 F CA -2.153 55.736 58.000 -0.186 0.000 1.113 42 F CB 1.426 40.386 39.000 -0.067 0.000 1.349 42 F HN 0.334 nan 8.300 nan 0.000 0.470 43 P HA 0.244 nan 4.420 nan 0.000 0.284 43 P C -0.363 177.129 177.300 0.320 0.000 1.292 43 P CA -0.358 62.912 63.100 0.282 0.000 0.800 43 P CB 1.652 33.516 31.700 0.274 0.000 1.188 44 V N 1.008 121.139 119.914 0.361 0.000 2.715 44 V HA -0.049 4.071 4.120 -0.000 0.000 0.299 44 V C 2.311 178.499 176.094 0.156 0.000 1.054 44 V CA 0.911 63.315 62.300 0.174 0.000 1.077 44 V CB 0.205 32.038 31.823 0.018 0.000 0.972 44 V HN 0.803 nan 8.190 nan 0.000 0.484 45 S N 4.248 120.000 115.700 0.086 0.000 2.381 45 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 45 S C 1.675 176.335 174.600 0.100 0.000 1.052 45 S CA 1.909 60.160 58.200 0.085 0.000 1.068 45 S CB -0.999 62.209 63.200 0.014 0.000 0.918 45 S HN 1.148 nan 8.310 nan 0.000 0.448 46 V N -0.953 118.963 119.914 0.004 0.000 3.078 46 V HA 0.020 4.140 4.120 -0.000 0.000 0.265 46 V C 1.811 177.969 176.094 0.107 0.000 1.122 46 V CA 1.731 64.030 62.300 -0.001 0.000 1.141 46 V CB -1.575 30.181 31.823 -0.112 0.000 0.735 46 V HN 0.672 nan 8.190 nan 0.000 0.498 47 H N -2.685 116.473 119.070 0.148 0.000 2.622 47 H HA 0.174 4.730 4.556 -0.000 0.000 0.269 47 H C 1.760 177.211 175.328 0.205 0.000 0.977 47 H CA 0.454 56.609 56.048 0.179 0.000 1.179 47 H CB 0.279 30.165 29.762 0.206 0.000 1.458 47 H HN 0.476 nan 8.280 nan 0.000 0.531 48 Y N 2.171 122.596 120.300 0.208 0.000 2.040 48 Y HA -0.373 4.177 4.550 -0.000 0.000 0.275 48 Y C 2.334 178.301 175.900 0.111 0.000 1.171 48 Y CA 2.068 60.244 58.100 0.126 0.000 1.123 48 Y CB -0.302 38.206 38.460 0.080 0.000 0.963 48 Y HN 0.195 nan 8.280 nan 0.000 0.493 49 D N -1.322 119.198 120.400 0.200 0.000 2.106 49 D HA -0.291 4.349 4.640 -0.000 0.000 0.191 49 D C 2.084 178.406 176.300 0.036 0.000 0.997 49 D CA 1.995 56.054 54.000 0.099 0.000 0.834 49 D CB -0.419 40.483 40.800 0.170 0.000 0.956 49 D HN 0.538 nan 8.370 nan 0.000 0.448 50 H N 0.120 119.197 119.070 0.012 0.000 2.319 50 H HA -0.112 4.443 4.556 -0.000 0.000 0.297 50 H C 1.929 177.222 175.328 -0.058 0.000 1.097 50 H CA 2.752 58.793 56.048 -0.011 0.000 1.285 50 H CB -0.441 29.328 29.762 0.011 0.000 1.368 50 H HN 0.040 nan 8.280 nan 0.000 0.495 51 T N 0.106 114.609 114.554 -0.085 0.000 2.737 51 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 51 T C 2.064 176.606 174.700 -0.264 0.000 1.038 51 T CA 1.509 63.503 62.100 -0.177 0.000 1.144 51 T CB -0.259 68.554 68.868 -0.093 0.000 0.866 51 T HN 0.190 nan 8.240 nan 0.000 0.434 52 R N 1.630 121.914 120.500 -0.359 0.000 2.105 52 R HA -0.007 4.333 4.340 -0.000 0.000 0.239 52 R C 2.075 178.266 176.300 -0.182 0.000 1.135 52 R CA 1.566 57.458 56.100 -0.346 0.000 0.967 52 R CB -0.286 29.715 30.300 -0.499 0.000 0.861 52 R HN 0.353 nan 8.270 nan 0.000 0.442 53 K N -0.425 119.882 120.400 -0.156 0.000 2.167 53 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 53 K C 1.939 178.466 176.600 -0.122 0.000 1.052 53 K CA 1.177 57.401 56.287 -0.104 0.000 0.956 53 K CB -0.011 32.445 32.500 -0.073 0.000 0.735 53 K HN 0.196 nan 8.250 nan 0.000 0.451 54 L N 0.855 121.963 121.223 -0.192 0.000 2.179 54 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 54 L C 0.916 177.710 176.870 -0.128 0.000 1.096 54 L CA 0.297 55.025 54.840 -0.187 0.000 0.779 54 L CB -0.092 41.789 42.059 -0.297 0.000 0.922 54 L HN 0.093 nan 8.230 nan 0.000 0.443 55 L N 0.170 121.315 121.223 -0.131 0.000 2.371 55 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 55 L C 0.293 177.187 176.870 0.041 0.000 1.124 55 L CA -0.138 54.648 54.840 -0.090 0.000 0.816 55 L CB 0.946 42.908 42.059 -0.162 0.000 1.129 55 L HN 0.135 nan 8.230 nan 0.000 0.448 56 Q N 0.761 120.671 119.800 0.182 0.000 2.368 56 Q HA 0.099 4.439 4.340 -0.000 0.000 0.237 56 Q C 1.155 177.265 176.000 0.183 0.000 0.987 56 Q CA -0.331 55.574 55.803 0.170 0.000 0.896 56 Q CB 1.280 30.120 28.738 0.172 0.000 1.241 56 Q HN 0.678 nan 8.270 nan 0.000 0.485 57 S N 1.488 117.231 115.700 0.072 0.000 2.400 57 S HA -0.279 4.191 4.470 -0.000 0.000 0.234 57 S C 1.468 176.080 174.600 0.020 0.000 1.049 57 S CA 2.058 60.283 58.200 0.041 0.000 1.039 57 S CB -0.264 62.937 63.200 0.002 0.000 0.856 57 S HN 0.634 nan 8.310 nan 0.000 0.465 58 K N 0.370 120.722 120.400 -0.080 0.000 2.442 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 58 K C -0.289 176.205 176.600 -0.177 0.000 1.044 58 K CA 0.799 56.917 56.287 -0.281 0.000 0.941 58 K CB -0.364 31.679 32.500 -0.762 0.000 0.759 58 K HN 0.279 nan 8.250 nan 0.000 0.472 59 F N 1.863 121.859 119.950 0.075 0.000 2.415 59 F HA 0.256 4.783 4.527 -0.000 0.000 0.348 59 F C 0.296 176.104 175.800 0.014 0.000 1.119 59 F CA -0.853 57.206 58.000 0.099 0.000 1.069 59 F CB 1.792 40.843 39.000 0.086 0.000 1.124 59 F HN -0.154 nan 8.300 nan 0.000 0.472 60 S N 1.217 117.005 115.700 0.146 0.000 2.610 60 S HA 0.630 5.100 4.470 -0.000 0.000 0.273 60 S C -0.019 174.566 174.600 -0.025 0.000 1.274 60 S CA -0.679 57.581 58.200 0.099 0.000 1.023 60 S CB 1.122 64.418 63.200 0.160 0.000 0.962 60 S HN 0.693 nan 8.310 nan 0.000 0.523 61 T N -0.762 113.796 114.554 0.007 0.000 2.906 61 T HA 0.884 5.234 4.350 -0.000 0.000 0.295 61 T C -0.105 174.613 174.700 0.029 0.000 1.075 61 T CA -0.801 61.233 62.100 -0.109 0.000 1.005 61 T CB 1.904 70.692 68.868 -0.133 0.000 1.136 61 T HN 0.761 nan 8.240 nan 0.000 0.498 62 G N 0.425 109.133 108.800 -0.152 0.000 2.663 62 G HA2 0.682 4.642 3.960 -0.000 0.000 0.299 62 G HA3 0.682 4.642 3.960 -0.000 0.000 0.299 62 G C -1.282 173.769 174.900 0.251 0.000 1.372 62 G CA -1.047 44.078 45.100 0.041 0.000 0.781 62 G HN 1.192 nan 8.290 nan 0.000 0.491 63 I N -2.409 118.370 120.570 0.347 0.000 2.648 63 I HA 0.507 4.677 4.170 -0.000 0.000 0.304 63 I C 0.650 176.976 176.117 0.348 0.000 1.009 63 I CA -1.034 60.442 61.300 0.294 0.000 1.114 63 I CB 2.366 40.407 38.000 0.068 0.000 1.293 63 I HN 0.529 nan 8.210 nan 0.000 0.449 64 Q N 1.615 121.531 119.800 0.194 0.000 2.488 64 Q HA 0.064 4.404 4.340 -0.000 0.000 0.211 64 Q C -0.285 175.694 176.000 -0.036 0.000 0.967 64 Q CA 0.796 56.612 55.803 0.022 0.000 0.926 64 Q CB -0.021 28.709 28.738 -0.013 0.000 0.992 64 Q HN 0.714 nan 8.270 nan 0.000 0.506 65 N N -1.453 117.243 118.700 -0.007 0.000 2.859 65 N HA 0.394 5.134 4.740 -0.000 0.000 0.250 65 N C -2.238 173.255 175.510 -0.028 0.000 1.341 65 N CA -0.577 52.451 53.050 -0.037 0.000 0.881 65 N CB 2.043 40.485 38.487 -0.074 0.000 1.516 65 N HN -0.126 nan 8.380 nan 0.000 0.503 66 V N 0.443 120.333 119.914 -0.041 0.000 3.087 66 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 66 V C -0.580 175.477 176.094 -0.061 0.000 1.187 66 V CA -0.542 61.732 62.300 -0.043 0.000 0.999 66 V CB 1.973 33.773 31.823 -0.039 0.000 1.049 66 V HN 0.824 nan 8.190 nan 0.000 0.431 67 S N 3.110 118.777 115.700 -0.054 0.000 2.592 67 S HA 0.278 4.748 4.470 -0.000 0.000 0.271 67 S C 0.968 175.463 174.600 -0.175 0.000 1.326 67 S CA 0.404 58.562 58.200 -0.071 0.000 1.024 67 S CB 0.903 64.106 63.200 0.004 0.000 0.921 67 S HN 0.915 nan 8.310 nan 0.000 0.527 68 K N 2.094 122.276 120.400 -0.363 0.000 2.426 68 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 68 K C -0.394 175.826 176.600 -0.633 0.000 1.028 68 K CA 0.224 56.206 56.287 -0.508 0.000 1.047 68 K CB -0.096 32.024 32.500 -0.632 0.000 0.821 68 K HN 0.453 nan 8.250 nan 0.000 0.513 69 F N 1.200 120.966 119.950 -0.307 0.000 2.461 69 F HA 0.508 5.035 4.527 -0.000 0.000 0.332 69 F C 1.433 177.070 175.800 -0.272 0.000 1.073 69 F CA -0.754 56.984 58.000 -0.437 0.000 1.017 69 F CB 0.602 38.894 39.000 -1.179 0.000 1.301 69 F HN -0.039 nan 8.300 nan 0.000 0.492 70 G N -0.414 108.414 108.800 0.047 0.000 2.695 70 G HA2 0.220 4.180 3.960 -0.000 0.000 0.213 70 G HA3 0.220 4.180 3.960 -0.000 0.000 0.213 70 G C -0.389 174.592 174.900 0.134 0.000 1.406 70 G CA -0.797 44.343 45.100 0.067 0.000 1.049 70 G HN 0.471 nan 8.290 nan 0.000 0.573 71 N N -0.091 118.689 118.700 0.133 0.000 2.354 71 N HA 0.518 5.258 4.740 -0.000 0.000 0.246 71 N C 0.617 176.271 175.510 0.239 0.000 1.285 71 N CA 1.070 54.214 53.050 0.157 0.000 0.925 71 N CB 0.899 39.439 38.487 0.088 0.000 1.174 71 N HN 1.118 nan 8.380 nan 0.000 0.478 72 G N -1.131 107.775 108.800 0.177 0.000 2.293 72 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.282 72 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.282 72 G C -1.256 173.557 174.900 -0.146 0.000 1.299 72 G CA -0.740 44.389 45.100 0.049 0.000 1.018 72 G HN 0.362 nan 8.290 nan 0.000 0.478 73 S N 0.970 116.370 115.700 -0.499 0.000 3.900 73 S HA 0.462 4.932 4.470 -0.000 0.000 0.248 73 S C -1.037 172.984 174.600 -0.965 0.000 1.310 73 S CA 0.252 58.108 58.200 -0.573 0.000 0.915 73 S CB -0.670 62.255 63.200 -0.458 0.000 1.588 73 S HN 0.466 nan 8.310 nan 0.000 0.472 74 Y N 0.042 120.271 120.300 -0.118 0.000 2.497 74 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 74 Y C 0.667 176.533 175.900 -0.058 0.000 1.046 74 Y CA -1.104 56.916 58.100 -0.133 0.000 1.160 74 Y CB -0.364 38.006 38.460 -0.150 0.000 1.123 74 Y HN 0.170 nan 8.280 nan 0.000 0.638 75 T N 1.337 115.899 114.554 0.014 0.000 2.891 75 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 75 T C 1.320 176.040 174.700 0.034 0.000 1.025 75 T CA 2.083 64.191 62.100 0.013 0.000 1.149 75 T CB 0.238 69.098 68.868 -0.014 0.000 1.007 75 T HN 1.067 nan 8.240 nan 0.000 0.528 76 G N 2.744 111.558 108.800 0.023 0.000 2.225 76 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 76 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 76 G C 0.037 174.945 174.900 0.014 0.000 0.988 76 G CA -0.195 44.910 45.100 0.009 0.000 0.625 76 G HN 0.636 nan 8.290 nan 0.000 0.527 77 E N -0.171 120.062 120.200 0.055 0.000 2.283 77 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 77 E C -0.117 176.509 176.600 0.044 0.000 1.045 77 E CA -0.572 55.864 56.400 0.060 0.000 0.884 77 E CB 2.106 31.883 29.700 0.129 0.000 1.106 77 E HN 0.237 nan 8.360 nan 0.000 0.408 78 V N 1.923 121.848 119.914 0.018 0.000 2.409 78 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 78 V C 0.301 176.396 176.094 0.001 0.000 1.020 78 V CA -0.687 61.615 62.300 0.003 0.000 0.848 78 V CB 1.488 33.298 31.823 -0.023 0.000 0.990 78 V HN 0.737 nan 8.190 nan 0.000 0.430 79 S N 4.099 119.806 115.700 0.011 0.000 2.669 79 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 79 S C 1.268 175.858 174.600 -0.017 0.000 1.225 79 S CA 0.084 58.286 58.200 0.003 0.000 0.991 79 S CB 1.808 65.025 63.200 0.028 0.000 0.987 79 S HN 1.003 nan 8.310 nan 0.000 0.552 80 A N 0.688 123.493 122.820 -0.024 0.000 1.968 80 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 80 A C 1.936 179.506 177.584 -0.023 0.000 1.169 80 A CA 1.376 53.395 52.037 -0.030 0.000 0.638 80 A CB -1.089 17.890 19.000 -0.035 0.000 0.812 80 A HN 0.887 nan 8.150 nan 0.000 0.446 81 E N 0.277 120.470 120.200 -0.011 0.000 2.058 81 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 81 E C 1.773 178.368 176.600 -0.008 0.000 0.997 81 E CA 1.427 57.825 56.400 -0.004 0.000 0.801 81 E CB -0.334 29.372 29.700 0.010 0.000 0.746 81 E HN 0.697 nan 8.360 nan 0.000 0.450 82 I N 0.407 120.972 120.570 -0.008 0.000 2.252 82 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 82 I C 2.318 178.411 176.117 -0.040 0.000 1.102 82 I CA 0.918 62.208 61.300 -0.016 0.000 1.385 82 I CB -0.384 37.610 38.000 -0.010 0.000 1.064 82 I HN 0.112 nan 8.210 nan 0.000 0.414 83 A N 0.895 123.682 122.820 -0.054 0.000 1.908 83 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 83 A C 2.404 179.945 177.584 -0.072 0.000 1.181 83 A CA 2.041 54.025 52.037 -0.088 0.000 0.627 83 A CB -0.543 18.410 19.000 -0.079 0.000 0.818 83 A HN 0.375 nan 8.150 nan 0.000 0.445 84 K N -0.447 119.927 120.400 -0.044 0.000 2.057 84 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 84 K C 1.752 178.340 176.600 -0.020 0.000 1.050 84 K CA 1.740 58.008 56.287 -0.031 0.000 0.935 84 K CB -0.272 32.214 32.500 -0.023 0.000 0.715 84 K HN 0.419 nan 8.250 nan 0.000 0.439 85 D N 0.524 120.914 120.400 -0.016 0.000 2.182 85 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 85 D C 1.655 177.955 176.300 -0.000 0.000 0.986 85 D CA 0.979 54.976 54.000 -0.005 0.000 0.847 85 D CB 0.076 40.875 40.800 -0.002 0.000 0.942 85 D HN 0.240 nan 8.370 nan 0.000 0.467 86 L N -0.386 120.828 121.223 -0.015 0.000 2.591 86 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 86 L C 0.109 176.993 176.870 0.024 0.000 1.133 86 L CA 0.148 54.988 54.840 -0.000 0.000 0.880 86 L CB -0.439 41.589 42.059 -0.050 0.000 1.033 86 L HN 0.090 nan 8.230 nan 0.000 0.450 87 N N 0.117 118.822 118.700 0.009 0.000 2.735 87 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 87 N C -0.266 175.273 175.510 0.048 0.000 1.083 87 N CA 0.143 53.210 53.050 0.028 0.000 0.703 87 N CB -1.004 37.514 38.487 0.052 0.000 1.005 87 N HN 0.249 nan 8.380 nan 0.000 0.550 88 I N 0.597 121.151 120.570 -0.026 0.000 2.416 88 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 88 I C 1.672 177.787 176.117 -0.004 0.000 1.051 88 I CA 0.201 61.472 61.300 -0.049 0.000 1.375 88 I CB 1.152 38.984 38.000 -0.281 0.000 1.407 88 I HN 0.274 nan 8.210 nan 0.000 0.516 89 E N 5.150 125.383 120.200 0.055 0.000 2.086 89 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 89 E C -0.475 176.000 176.600 -0.209 0.000 0.975 89 E CA 0.951 57.306 56.400 -0.075 0.000 0.813 89 E CB 0.403 30.085 29.700 -0.030 0.000 0.768 89 E HN 0.519 nan 8.360 nan 0.000 0.457 90 Y N -0.888 119.469 120.300 0.093 0.000 2.598 90 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 90 Y C -0.359 175.713 175.900 0.287 0.000 1.038 90 Y CA -1.195 57.029 58.100 0.206 0.000 1.100 90 Y CB 2.011 40.665 38.460 0.323 0.000 1.281 90 Y HN -0.197 nan 8.280 nan 0.000 0.488 91 V N -0.466 119.746 119.914 0.497 0.000 3.012 91 V HA 0.634 4.754 4.120 -0.000 0.000 0.307 91 V C -1.078 175.131 176.094 0.192 0.000 1.166 91 V CA -1.163 61.331 62.300 0.323 0.000 0.974 91 V CB 1.924 33.820 31.823 0.122 0.000 1.040 91 V HN 0.679 nan 8.190 nan 0.000 0.428 92 I N 3.684 124.252 120.570 -0.003 0.000 2.392 92 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 92 I C -0.611 175.459 176.117 -0.078 0.000 0.985 92 I CA -0.536 60.668 61.300 -0.161 0.000 1.221 92 I CB 1.716 39.502 38.000 -0.355 0.000 1.366 92 I HN 0.537 nan 8.210 nan 0.000 0.467 93 I N 3.978 124.501 120.570 -0.079 0.000 2.619 93 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 93 I C 0.672 176.754 176.117 -0.059 0.000 1.100 93 I CA -0.501 60.753 61.300 -0.077 0.000 1.043 93 I CB 2.007 39.934 38.000 -0.123 0.000 1.239 93 I HN 0.840 nan 8.210 nan 0.000 0.420 94 G N 3.275 112.065 108.800 -0.017 0.000 2.160 94 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 94 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 94 G C 0.330 175.269 174.900 0.065 0.000 1.008 94 G CA -0.022 45.094 45.100 0.027 0.000 0.724 94 G HN 0.828 nan 8.290 nan 0.000 0.514 95 H N 0.176 119.223 119.070 -0.037 0.000 3.001 95 H HA 0.142 4.698 4.556 -0.000 0.000 0.334 95 H C 1.817 177.126 175.328 -0.031 0.000 1.034 95 H CA 0.599 56.617 56.048 -0.050 0.000 1.420 95 H CB 0.039 29.729 29.762 -0.121 0.000 1.405 95 H HN 0.508 nan 8.280 nan 0.000 0.593 96 F N 3.785 123.625 119.950 -0.183 0.000 2.236 96 F HA -0.177 4.350 4.527 -0.000 0.000 0.302 96 F C 1.771 177.603 175.800 0.054 0.000 1.073 96 F CA 1.418 59.373 58.000 -0.074 0.000 1.336 96 F CB -0.314 38.575 39.000 -0.185 0.000 1.040 96 F HN 0.549 nan 8.300 nan 0.000 0.507 97 E N 0.269 120.172 120.200 -0.494 0.000 2.204 97 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 97 E C 2.146 178.746 176.600 0.000 0.000 0.989 97 E CA 0.975 57.138 56.400 -0.395 0.000 0.824 97 E CB -0.080 29.443 29.700 -0.295 0.000 0.756 97 E HN 0.504 nan 8.360 nan 0.000 0.477 98 R N -0.214 120.356 120.500 0.117 0.000 2.210 98 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 98 R C 2.062 178.447 176.300 0.142 0.000 1.010 98 R CA 0.242 56.509 56.100 0.279 0.000 1.008 98 R CB 0.155 30.572 30.300 0.194 0.000 0.923 98 R HN 0.038 nan 8.270 nan 0.000 0.469 99 R N 0.694 121.233 120.500 0.066 0.000 2.075 99 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 99 R C 2.194 178.481 176.300 -0.021 0.000 1.114 99 R CA 0.995 57.130 56.100 0.058 0.000 0.972 99 R CB -0.014 30.342 30.300 0.094 0.000 0.869 99 R HN 0.044 nan 8.270 nan 0.000 0.437 100 K N 0.155 120.478 120.400 -0.129 0.000 1.980 100 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 100 K C 1.591 177.911 176.600 -0.466 0.000 1.043 100 K CA 1.476 57.580 56.287 -0.305 0.000 0.938 100 K CB -0.056 32.140 32.500 -0.506 0.000 0.724 100 K HN 0.074 nan 8.250 nan 0.000 0.438 101 Y N -0.960 119.084 120.300 -0.427 0.000 2.475 101 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 101 Y C 1.024 176.113 175.900 -1.352 0.000 1.121 101 Y CA 0.471 58.039 58.100 -0.886 0.000 1.257 101 Y CB 0.239 37.996 38.460 -1.171 0.000 1.026 101 Y HN 0.036 nan 8.280 nan 0.000 0.555 102 F N -1.652 118.165 119.950 -0.221 0.000 2.735 102 F HA 0.274 4.801 4.527 -0.000 0.000 0.304 102 F C 0.012 175.663 175.800 -0.248 0.000 1.119 102 F CA -1.147 56.684 58.000 -0.282 0.000 1.280 102 F CB -1.227 37.723 39.000 -0.083 0.000 0.994 102 F HN 0.098 nan 8.300 nan 0.000 0.520 103 H N -0.766 118.358 119.070 0.090 0.000 2.690 103 H HA -0.221 4.334 4.556 -0.000 0.000 0.309 103 H C 0.199 175.580 175.328 0.087 0.000 1.138 103 H CA 0.409 56.500 56.048 0.072 0.000 1.142 103 H CB -1.662 28.141 29.762 0.068 0.000 1.410 103 H HN 0.464 nan 8.280 nan 0.000 0.409 104 E N 1.601 121.892 120.200 0.151 0.000 2.316 104 E HA 0.171 4.521 4.350 -0.000 0.000 0.275 104 E C 0.938 177.597 176.600 0.098 0.000 1.029 104 E CA 0.342 56.811 56.400 0.115 0.000 0.871 104 E CB 0.855 30.611 29.700 0.094 0.000 1.022 104 E HN 0.453 nan 8.360 nan 0.000 0.418 105 T N -0.362 114.240 114.554 0.079 0.000 2.937 105 T HA 0.163 4.513 4.350 -0.000 0.000 0.283 105 T C 0.737 175.473 174.700 0.060 0.000 1.012 105 T CA -0.854 61.288 62.100 0.070 0.000 0.997 105 T CB 1.111 70.015 68.868 0.060 0.000 1.136 105 T HN 0.217 nan 8.240 nan 0.000 0.551 106 D N 0.014 120.454 120.400 0.067 0.000 2.178 106 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 106 D C 1.784 178.119 176.300 0.059 0.000 0.980 106 D CA 1.118 55.167 54.000 0.081 0.000 0.842 106 D CB -0.051 40.797 40.800 0.080 0.000 0.948 106 D HN 0.647 nan 8.370 nan 0.000 0.472 107 E N 1.046 121.268 120.200 0.036 0.000 2.038 107 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 107 E C 1.545 178.137 176.600 -0.013 0.000 1.000 107 E CA 1.134 57.542 56.400 0.013 0.000 0.803 107 E CB -0.087 29.619 29.700 0.009 0.000 0.750 107 E HN 0.158 nan 8.360 nan 0.000 0.448 108 D N -0.635 119.755 120.400 -0.017 0.000 2.123 108 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 108 D C 2.029 178.291 176.300 -0.064 0.000 0.992 108 D CA 1.094 55.059 54.000 -0.058 0.000 0.833 108 D CB -0.336 40.446 40.800 -0.030 0.000 0.954 108 D HN 0.087 nan 8.370 nan 0.000 0.455 109 V N 1.102 121.000 119.914 -0.028 0.000 2.343 109 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 109 V C 2.580 178.637 176.094 -0.062 0.000 1.051 109 V CA 1.834 64.101 62.300 -0.055 0.000 1.036 109 V CB -0.490 31.316 31.823 -0.028 0.000 0.654 109 V HN 0.160 nan 8.190 nan 0.000 0.451 110 R N 0.423 120.926 120.500 0.007 0.000 2.070 110 R HA -0.212 4.128 4.340 -0.000 0.000 0.233 110 R C 2.248 178.530 176.300 -0.030 0.000 1.137 110 R CA 2.218 58.337 56.100 0.032 0.000 0.945 110 R CB -0.341 29.992 30.300 0.054 0.000 0.845 110 R HN 0.591 nan 8.270 nan 0.000 0.430 111 E N 0.164 120.326 120.200 -0.064 0.000 2.110 111 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 111 E C 2.042 178.566 176.600 -0.127 0.000 0.988 111 E CA 1.356 57.692 56.400 -0.106 0.000 0.804 111 E CB 0.098 29.702 29.700 -0.160 0.000 0.745 111 E HN 0.387 nan 8.360 nan 0.000 0.458 112 K N 0.344 120.665 120.400 -0.131 0.000 2.057 112 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 112 K C 2.158 178.695 176.600 -0.106 0.000 1.050 112 K CA 0.604 56.813 56.287 -0.129 0.000 0.935 112 K CB -0.114 32.312 32.500 -0.122 0.000 0.715 112 K HN 0.036 nan 8.250 nan 0.000 0.439 113 L N 1.941 123.099 121.223 -0.108 0.000 2.017 113 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 113 L C 2.412 179.239 176.870 -0.072 0.000 1.073 113 L CA 1.761 56.537 54.840 -0.106 0.000 0.745 113 L CB -0.707 41.276 42.059 -0.127 0.000 0.894 113 L HN 0.203 nan 8.230 nan 0.000 0.432 114 Q N -0.872 118.894 119.800 -0.057 0.000 2.061 114 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 114 Q C 2.093 178.063 176.000 -0.049 0.000 0.984 114 Q CA 2.122 57.899 55.803 -0.044 0.000 0.846 114 Q CB -0.203 28.513 28.738 -0.037 0.000 0.902 114 Q HN 0.667 nan 8.270 nan 0.000 0.421 115 A N -0.173 122.608 122.820 -0.064 0.000 1.933 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 115 A C 2.247 179.800 177.584 -0.051 0.000 1.175 115 A CA 1.694 53.695 52.037 -0.060 0.000 0.628 115 A CB -0.546 18.405 19.000 -0.081 0.000 0.814 115 A HN 0.396 nan 8.150 nan 0.000 0.444 116 S N -0.036 115.630 115.700 -0.057 0.000 2.343 116 S HA -0.111 4.359 4.470 -0.000 0.000 0.219 116 S C 1.852 176.424 174.600 -0.047 0.000 1.033 116 S CA 1.595 59.765 58.200 -0.050 0.000 1.014 116 S CB -0.497 62.671 63.200 -0.053 0.000 0.915 116 S HN 0.527 nan 8.310 nan 0.000 0.435 117 L N 1.459 122.652 121.223 -0.050 0.000 2.083 117 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 117 L C 2.509 179.358 176.870 -0.036 0.000 1.083 117 L CA 1.212 56.023 54.840 -0.047 0.000 0.752 117 L CB -0.527 41.502 42.059 -0.050 0.000 0.899 117 L HN 0.300 nan 8.230 nan 0.000 0.433 118 K N 0.334 120.715 120.400 -0.032 0.000 2.281 118 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 118 K C 1.127 177.714 176.600 -0.021 0.000 1.046 118 K CA 1.177 57.451 56.287 -0.023 0.000 0.938 118 K CB 0.071 32.558 32.500 -0.021 0.000 0.737 118 K HN 0.363 nan 8.250 nan 0.000 0.458 119 N N 1.242 119.926 118.700 -0.027 0.000 2.234 119 N HA 0.030 4.770 4.740 -0.000 0.000 0.227 119 N C -0.868 174.624 175.510 -0.031 0.000 1.151 119 N CA 0.032 53.068 53.050 -0.025 0.000 0.865 119 N CB 0.553 39.025 38.487 -0.025 0.000 1.066 119 N HN 0.182 nan 8.380 nan 0.000 0.515 120 N N 0.789 119.468 118.700 -0.035 0.000 2.758 120 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 120 N C -0.764 174.709 175.510 -0.062 0.000 1.076 120 N CA 0.688 53.713 53.050 -0.043 0.000 0.696 120 N CB -1.502 36.965 38.487 -0.033 0.000 0.979 120 N HN 0.378 nan 8.380 nan 0.000 0.550 121 L N 0.151 121.335 121.223 -0.065 0.000 2.334 121 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 121 L C 0.819 177.627 176.870 -0.102 0.000 1.020 121 L CA -0.728 54.063 54.840 -0.083 0.000 0.812 121 L CB 1.480 43.510 42.059 -0.048 0.000 1.264 121 L HN -0.129 nan 8.230 nan 0.000 0.439 122 K N 1.455 121.749 120.400 -0.176 0.000 2.130 122 K HA 0.701 5.021 4.320 -0.000 0.000 0.268 122 K C -0.697 175.927 176.600 0.039 0.000 0.983 122 K CA -0.501 55.693 56.287 -0.154 0.000 0.893 122 K CB 1.914 34.130 32.500 -0.473 0.000 1.066 122 K HN 0.648 nan 8.250 nan 0.000 0.450 123 A N 2.153 125.011 122.820 0.063 0.000 2.342 123 A HA 0.477 4.797 4.320 -0.000 0.000 0.323 123 A C -0.750 176.874 177.584 0.066 0.000 1.125 123 A CA -0.733 51.349 52.037 0.075 0.000 0.785 123 A CB 1.197 20.177 19.000 -0.034 0.000 1.221 123 A HN 0.438 nan 8.150 nan 0.000 0.463 124 V N 3.631 123.589 119.914 0.073 0.000 2.294 124 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 124 V C -0.249 175.798 176.094 -0.079 0.000 1.027 124 V CA -0.353 61.937 62.300 -0.017 0.000 0.823 124 V CB 0.874 32.698 31.823 0.002 0.000 1.030 124 V HN 0.609 nan 8.190 nan 0.000 0.457 125 V N 4.352 124.205 119.914 -0.102 0.000 2.407 125 V HA 0.341 4.461 4.120 -0.000 0.000 0.278 125 V C 0.241 176.338 176.094 0.004 0.000 1.037 125 V CA -0.375 61.834 62.300 -0.152 0.000 0.900 125 V CB 1.262 32.816 31.823 -0.448 0.000 0.983 125 V HN 0.897 nan 8.190 nan 0.000 0.459 126 C N 6.094 125.396 119.300 0.002 0.000 2.391 126 C HA 0.947 5.407 4.460 -0.000 0.000 0.339 126 C C -0.200 174.907 174.990 0.194 0.000 1.205 126 C CA -0.745 58.266 59.018 -0.011 0.000 1.937 126 C CB 0.214 27.883 27.740 -0.119 0.000 2.341 126 C HN 0.893 nan 8.230 nan 0.000 0.516 127 F N -0.447 119.521 119.950 0.030 0.000 2.773 127 F HA 0.919 5.446 4.527 -0.000 0.000 0.314 127 F C -0.224 175.624 175.800 0.081 0.000 1.160 127 F CA -0.368 57.685 58.000 0.088 0.000 0.920 127 F CB 1.129 40.240 39.000 0.184 0.000 1.323 127 F HN 1.029 nan 8.300 nan 0.000 0.457 128 G N 0.407 109.374 108.800 0.279 0.000 2.340 128 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 128 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 128 G C -2.376 172.634 174.900 0.183 0.000 1.488 128 G CA -0.675 44.534 45.100 0.182 0.000 0.878 128 G HN 1.038 nan 8.290 nan 0.000 0.618 129 E N 0.105 120.455 120.200 0.251 0.000 2.248 129 E HA 0.677 5.027 4.350 -0.000 0.000 0.272 129 E C 0.516 177.202 176.600 0.143 0.000 1.008 129 E CA -0.060 56.453 56.400 0.189 0.000 0.856 129 E CB 1.650 31.474 29.700 0.207 0.000 1.120 129 E HN 0.864 nan 8.360 nan 0.000 0.397 130 S N 1.953 117.706 115.700 0.089 0.000 2.655 130 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 130 S C 1.225 175.897 174.600 0.120 0.000 1.240 130 S CA -0.579 57.656 58.200 0.058 0.000 0.986 130 S CB 0.801 64.015 63.200 0.023 0.000 0.985 130 S HN 0.588 nan 8.310 nan 0.000 0.562 131 L N 1.349 122.640 121.223 0.114 0.000 2.017 131 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 131 L C 2.978 179.878 176.870 0.050 0.000 1.073 131 L CA 2.756 57.674 54.840 0.131 0.000 0.745 131 L CB -1.716 40.405 42.059 0.104 0.000 0.894 131 L HN 1.010 nan 8.230 nan 0.000 0.432 132 E N -0.584 119.637 120.200 0.035 0.000 2.049 132 E HA -0.337 4.013 4.350 -0.000 0.000 0.198 132 E C 2.032 178.638 176.600 0.010 0.000 1.007 132 E CA 1.991 58.402 56.400 0.018 0.000 0.809 132 E CB -1.083 28.628 29.700 0.017 0.000 0.749 132 E HN 0.813 nan 8.360 nan 0.000 0.450 133 Q N -1.117 118.696 119.800 0.021 0.000 2.226 133 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 133 Q C 2.428 178.421 176.000 -0.012 0.000 0.975 133 Q CA 1.336 57.149 55.803 0.016 0.000 0.866 133 Q CB -0.035 28.727 28.738 0.041 0.000 0.915 133 Q HN 0.490 nan 8.270 nan 0.000 0.440 134 R N 0.908 121.383 120.500 -0.041 0.000 2.100 134 R HA -0.068 4.272 4.340 -0.000 0.000 0.220 134 R C 1.543 177.768 176.300 -0.125 0.000 1.091 134 R CA 0.803 56.816 56.100 -0.146 0.000 0.986 134 R CB 0.272 30.342 30.300 -0.383 0.000 0.888 134 R HN 0.252 nan 8.270 nan 0.000 0.444 135 E N 0.155 120.309 120.200 -0.076 0.000 2.268 135 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 135 E C 1.204 177.780 176.600 -0.040 0.000 0.995 135 E CA 0.779 57.146 56.400 -0.054 0.000 0.836 135 E CB 0.175 29.858 29.700 -0.027 0.000 0.763 135 E HN 0.464 nan 8.360 nan 0.000 0.491 136 Q N 0.368 120.148 119.800 -0.033 0.000 2.246 136 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 136 Q C -0.409 175.575 176.000 -0.027 0.000 0.883 136 Q CA -0.241 55.548 55.803 -0.023 0.000 0.952 136 Q CB 0.388 29.119 28.738 -0.012 0.000 1.078 136 Q HN 0.181 nan 8.270 nan 0.000 0.493 137 N N 1.069 119.744 118.700 -0.042 0.000 2.735 137 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 137 N C -0.394 175.098 175.510 -0.030 0.000 1.083 137 N CA 0.981 54.005 53.050 -0.043 0.000 0.703 137 N CB -0.832 37.634 38.487 -0.035 0.000 1.005 137 N HN 0.416 nan 8.380 nan 0.000 0.550 138 K N -0.554 119.832 120.400 -0.023 0.000 2.399 138 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 138 K C 1.350 177.955 176.600 0.008 0.000 1.023 138 K CA -0.031 56.252 56.287 -0.006 0.000 1.127 138 K CB 0.482 32.983 32.500 0.002 0.000 0.856 138 K HN 0.109 nan 8.250 nan 0.000 0.514 139 T N 2.218 116.771 114.554 -0.002 0.000 2.544 139 T HA -0.199 4.151 4.350 -0.000 0.000 0.264 139 T C 1.783 176.507 174.700 0.039 0.000 1.096 139 T CA 1.495 63.613 62.100 0.029 0.000 1.181 139 T CB -0.177 68.689 68.868 -0.003 0.000 0.864 139 T HN 0.200 nan 8.240 nan 0.000 0.415 140 I N 0.764 121.339 120.570 0.008 0.000 2.264 140 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 140 I C 2.757 178.876 176.117 0.003 0.000 1.111 140 I CA 1.524 62.825 61.300 0.001 0.000 1.382 140 I CB -0.462 37.530 38.000 -0.014 0.000 1.060 140 I HN 0.433 nan 8.210 nan 0.000 0.418 141 E N 1.066 121.268 120.200 0.003 0.000 2.017 141 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 141 E C 2.344 178.949 176.600 0.009 0.000 0.997 141 E CA 1.778 58.177 56.400 -0.001 0.000 0.804 141 E CB 0.092 29.791 29.700 -0.001 0.000 0.757 141 E HN 0.246 nan 8.360 nan 0.000 0.448 142 V N 1.500 121.433 119.914 0.032 0.000 2.287 142 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 142 V C 2.486 178.622 176.094 0.070 0.000 1.053 142 V CA 1.874 64.207 62.300 0.055 0.000 1.027 142 V CB -0.443 31.430 31.823 0.083 0.000 0.646 142 V HN 0.365 nan 8.190 nan 0.000 0.447 143 I N -0.179 120.452 120.570 0.101 0.000 2.286 143 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 143 I C 2.514 178.606 176.117 -0.041 0.000 1.115 143 I CA 1.784 63.160 61.300 0.126 0.000 1.392 143 I CB -0.540 37.578 38.000 0.196 0.000 1.065 143 I HN 0.344 nan 8.210 nan 0.000 0.418 144 T N 0.322 114.848 114.554 -0.046 0.000 2.746 144 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 144 T C 1.938 176.562 174.700 -0.126 0.000 1.039 144 T CA 1.382 63.423 62.100 -0.099 0.000 1.142 144 T CB -0.153 68.676 68.868 -0.065 0.000 0.866 144 T HN 0.311 nan 8.240 nan 0.000 0.444 145 K N 0.733 121.087 120.400 -0.077 0.000 2.057 145 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 145 K C 2.393 178.934 176.600 -0.098 0.000 1.050 145 K CA 1.164 57.408 56.287 -0.071 0.000 0.935 145 K CB -0.024 32.461 32.500 -0.026 0.000 0.715 145 K HN 0.389 nan 8.250 nan 0.000 0.439 146 Q N -0.005 119.743 119.800 -0.087 0.000 2.046 146 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 146 Q C 2.140 177.971 176.000 -0.282 0.000 0.975 146 Q CA 1.538 57.298 55.803 -0.071 0.000 0.836 146 Q CB 0.071 28.838 28.738 0.048 0.000 0.896 146 Q HN 0.137 nan 8.270 nan 0.000 0.428 147 V N 1.459 121.035 119.914 -0.563 0.000 2.358 147 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 147 V C 1.767 177.286 176.094 -0.958 0.000 1.047 147 V CA 1.688 63.391 62.300 -0.996 0.000 1.035 147 V CB -0.367 30.989 31.823 -0.779 0.000 0.658 147 V HN 0.283 nan 8.190 nan 0.000 0.452 148 K N 0.299 120.396 120.400 -0.505 0.000 2.555 148 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 148 K C 1.893 178.321 176.600 -0.288 0.000 1.032 148 K CA 0.799 56.873 56.287 -0.355 0.000 1.004 148 K CB -0.142 32.234 32.500 -0.208 0.000 0.804 148 K HN 0.487 nan 8.250 nan 0.000 0.496 149 A N 0.627 123.268 122.820 -0.299 0.000 2.123 149 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 149 A C 1.444 179.017 177.584 -0.018 0.000 1.152 149 A CA 0.628 52.606 52.037 -0.098 0.000 0.728 149 A CB -0.216 18.794 19.000 0.018 0.000 0.814 149 A HN 0.471 nan 8.150 nan 0.000 0.464 150 F N -5.013 114.890 119.950 -0.080 0.000 2.964 150 F HA 0.295 4.822 4.527 -0.000 0.000 0.371 150 F C 1.086 176.842 175.800 -0.074 0.000 1.026 150 F CA 0.133 58.090 58.000 -0.072 0.000 1.106 150 F CB -0.124 38.832 39.000 -0.072 0.000 1.135 150 F HN -0.122 nan 8.300 nan 0.000 0.557 151 V N 3.228 122.783 119.914 -0.598 0.000 2.546 151 V HA -0.273 3.847 4.120 -0.000 0.000 0.254 151 V C 2.082 178.146 176.094 -0.049 0.000 1.076 151 V CA 2.941 65.069 62.300 -0.287 0.000 1.087 151 V CB -0.612 30.994 31.823 -0.361 0.000 0.674 151 V HN 0.639 nan 8.190 nan 0.000 0.470 152 D N -0.889 119.482 120.400 -0.048 0.000 2.371 152 D HA -0.142 4.498 4.640 -0.000 0.000 0.221 152 D C 1.808 178.122 176.300 0.024 0.000 0.986 152 D CA 0.781 54.784 54.000 0.006 0.000 0.899 152 D CB -0.189 40.605 40.800 -0.011 0.000 0.902 152 D HN 0.527 nan 8.370 nan 0.000 0.530 153 L N 0.357 121.596 121.223 0.027 0.000 2.446 153 L HA 0.167 4.507 4.340 -0.000 0.000 0.219 153 L C 1.166 178.020 176.870 -0.026 0.000 1.116 153 L CA -0.001 54.848 54.840 0.016 0.000 0.844 153 L CB -0.045 42.033 42.059 0.033 0.000 0.970 153 L HN -0.113 nan 8.230 nan 0.000 0.457 154 I N 2.103 122.626 120.570 -0.077 0.000 2.578 154 I HA -0.088 4.082 4.170 -0.000 0.000 0.286 154 I C 0.836 176.839 176.117 -0.189 0.000 1.126 154 I CA 0.140 61.271 61.300 -0.283 0.000 1.380 154 I CB 0.356 37.921 38.000 -0.724 0.000 1.408 154 I HN 0.256 nan 8.210 nan 0.000 0.532 155 D N 4.541 124.873 120.400 -0.113 0.000 2.392 155 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 155 D C 0.391 176.732 176.300 0.068 0.000 1.046 155 D CA 0.222 54.236 54.000 0.024 0.000 0.865 155 D CB 0.327 41.137 40.800 0.016 0.000 0.969 155 D HN 0.431 nan 8.370 nan 0.000 0.509 156 N N 0.237 118.914 118.700 -0.037 0.000 2.540 156 N HA 0.085 4.825 4.740 -0.000 0.000 0.275 156 N C -1.076 174.414 175.510 -0.035 0.000 1.053 156 N CA -0.522 52.557 53.050 0.049 0.000 0.876 156 N CB 0.824 39.323 38.487 0.019 0.000 1.284 156 N HN -0.210 nan 8.380 nan 0.000 0.518 157 F N 1.373 121.342 119.950 0.031 0.000 2.716 157 F HA 0.173 4.700 4.527 -0.000 0.000 0.301 157 F C 1.118 176.944 175.800 0.043 0.000 1.210 157 F CA -0.004 58.018 58.000 0.037 0.000 1.422 157 F CB 0.280 39.300 39.000 0.033 0.000 1.073 157 F HN 0.413 nan 8.300 nan 0.000 0.525 158 D N -1.340 119.137 120.400 0.127 0.000 2.455 158 D HA 0.032 4.672 4.640 -0.000 0.000 0.228 158 D C 1.460 177.809 176.300 0.083 0.000 1.070 158 D CA 0.581 54.650 54.000 0.115 0.000 0.881 158 D CB -0.125 40.740 40.800 0.109 0.000 1.087 158 D HN 0.260 nan 8.370 nan 0.000 0.498 159 N N -0.218 118.497 118.700 0.025 0.000 2.422 159 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 159 N C -0.301 175.197 175.510 -0.020 0.000 1.080 159 N CA 0.139 53.187 53.050 -0.004 0.000 0.893 159 N CB 1.365 39.828 38.487 -0.041 0.000 0.973 159 N HN -0.107 nan 8.380 nan 0.000 0.456 160 V N 1.860 121.738 119.914 -0.059 0.000 2.495 160 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 160 V C -0.695 175.364 176.094 -0.059 0.000 1.031 160 V CA -0.705 61.549 62.300 -0.076 0.000 0.871 160 V CB 1.786 33.521 31.823 -0.147 0.000 0.988 160 V HN -0.018 nan 8.190 nan 0.000 0.432 161 I N 5.495 126.014 120.570 -0.085 0.000 2.436 161 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 161 I C -0.209 175.870 176.117 -0.063 0.000 1.010 161 I CA -0.098 61.106 61.300 -0.160 0.000 1.098 161 I CB 1.704 39.399 38.000 -0.509 0.000 1.266 161 I HN 0.368 nan 8.210 nan 0.000 0.434 162 L N 6.130 127.377 121.223 0.039 0.000 2.334 162 L HA 0.684 5.024 4.340 -0.000 0.000 0.277 162 L C -0.631 176.259 176.870 0.033 0.000 1.075 162 L CA -0.918 54.032 54.840 0.182 0.000 0.804 162 L CB 1.320 43.613 42.059 0.391 0.000 1.174 162 L HN 0.231 nan 8.230 nan 0.000 0.438 163 V N 2.241 122.108 119.914 -0.078 0.000 2.525 163 V HA 0.203 4.323 4.120 -0.000 0.000 0.299 163 V C -1.035 174.716 176.094 -0.572 0.000 1.034 163 V CA -0.661 61.506 62.300 -0.221 0.000 0.863 163 V CB 1.671 33.395 31.823 -0.164 0.000 0.999 163 V HN 0.466 nan 8.190 nan 0.000 0.423 164 Y N 4.170 124.122 120.300 -0.581 0.000 2.425 164 Y HA 0.465 5.015 4.550 -0.000 0.000 0.347 164 Y C 0.333 175.991 175.900 -0.405 0.000 0.976 164 Y CA -0.747 56.967 58.100 -0.644 0.000 1.190 164 Y CB 0.879 39.133 38.460 -0.343 0.000 1.136 164 Y HN 0.689 nan 8.280 nan 0.000 0.517 165 E N 9.132 128.759 120.200 -0.955 0.000 2.063 165 E HA 0.216 4.566 4.350 -0.000 0.000 0.265 165 E C -2.588 173.370 176.600 -1.070 0.000 0.919 165 E CA -2.238 53.628 56.400 -0.890 0.000 0.756 165 E CB 0.910 30.285 29.700 -0.541 0.000 1.120 165 E HN 0.471 nan 8.360 nan 0.000 0.414 166 P HA 0.048 nan 4.420 nan 0.000 0.268 166 P C 0.628 177.428 177.300 -0.833 0.000 1.541 166 P CA 0.032 62.594 63.100 -0.896 0.000 1.093 166 P CB 0.374 31.604 31.700 -0.784 0.000 1.551 167 L N 2.890 123.764 121.223 -0.580 0.000 2.083 167 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 167 L C 2.412 179.042 176.870 -0.400 0.000 1.083 167 L CA 1.509 55.995 54.840 -0.590 0.000 0.752 167 L CB -1.226 40.549 42.059 -0.473 0.000 0.899 167 L HN 0.230 nan 8.230 nan 0.000 0.433 168 F N 0.390 120.237 119.950 -0.171 0.000 2.411 168 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 168 F C 1.852 177.608 175.800 -0.074 0.000 1.077 168 F CA 0.816 58.762 58.000 -0.091 0.000 1.439 168 F CB -0.722 38.259 39.000 -0.031 0.000 1.085 168 F HN -0.038 nan 8.300 nan 0.000 0.564 169 A N 0.329 122.709 122.820 -0.734 0.000 2.469 169 A HA 0.444 4.764 4.320 -0.000 0.000 0.245 169 A C 0.518 177.921 177.584 -0.303 0.000 1.221 169 A CA -0.369 51.391 52.037 -0.462 0.000 0.946 169 A CB -0.369 18.257 19.000 -0.623 0.000 1.049 169 A HN 0.347 nan 8.150 nan 0.000 0.529 170 I N 0.665 121.038 120.570 -0.330 0.000 2.347 170 I HA 0.435 4.605 4.170 -0.000 0.000 0.283 170 I C 1.150 177.193 176.117 -0.124 0.000 1.058 170 I CA 0.153 61.314 61.300 -0.232 0.000 1.202 170 I CB 0.784 38.572 38.000 -0.352 0.000 1.386 170 I HN 0.347 nan 8.210 nan 0.000 0.475 171 G N 3.987 112.755 108.800 -0.053 0.000 2.137 171 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 171 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 171 G C 0.552 175.447 174.900 -0.008 0.000 1.002 171 G CA 0.533 45.630 45.100 -0.006 0.000 0.702 171 G HN 0.683 nan 8.290 nan 0.000 0.515 172 T N -3.798 110.745 114.554 -0.018 0.000 3.043 172 T HA 0.503 4.853 4.350 -0.000 0.000 0.272 172 T C 2.190 176.900 174.700 0.017 0.000 0.990 172 T CA 1.532 63.635 62.100 0.005 0.000 0.897 172 T CB 0.790 69.667 68.868 0.016 0.000 1.111 172 T HN 2.101 nan 8.240 nan 0.000 0.529 173 G N 1.712 110.518 108.800 0.009 0.000 2.199 173 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 173 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 173 G C 0.007 174.922 174.900 0.025 0.000 0.982 173 G CA 0.215 45.325 45.100 0.016 0.000 0.632 173 G HN 0.683 nan 8.290 nan 0.000 0.529 174 K N 0.396 120.816 120.400 0.033 0.000 2.090 174 K HA 0.650 4.970 4.320 -0.000 0.000 0.249 174 K C -0.438 176.183 176.600 0.035 0.000 0.995 174 K CA -0.156 56.168 56.287 0.062 0.000 0.914 174 K CB 1.238 33.819 32.500 0.136 0.000 1.057 174 K HN 0.082 nan 8.250 nan 0.000 0.462 175 T N 0.716 115.307 114.554 0.063 0.000 2.861 175 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 175 T C -0.945 173.813 174.700 0.096 0.000 1.003 175 T CA -0.736 61.390 62.100 0.044 0.000 0.977 175 T CB 1.657 70.546 68.868 0.035 0.000 0.996 175 T HN 0.639 nan 8.240 nan 0.000 0.448 176 A N 2.779 125.646 122.820 0.079 0.000 2.328 176 A HA 0.650 4.970 4.320 -0.000 0.000 0.284 176 A C 0.783 178.416 177.584 0.082 0.000 1.160 176 A CA -0.601 51.534 52.037 0.163 0.000 0.818 176 A CB -0.004 19.113 19.000 0.195 0.000 1.087 176 A HN 0.853 nan 8.150 nan 0.000 0.504 177 T N 0.716 115.318 114.554 0.080 0.000 2.907 177 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 177 T C -2.015 172.656 174.700 -0.048 0.000 1.004 177 T CA -1.757 60.347 62.100 0.007 0.000 1.063 177 T CB 1.252 70.134 68.868 0.023 0.000 0.992 177 T HN 0.269 nan 8.240 nan 0.000 0.483 178 P HA -0.135 nan 4.420 nan 0.000 0.217 178 P C 1.074 178.319 177.300 -0.093 0.000 1.148 178 P CA 1.136 64.147 63.100 -0.148 0.000 0.834 178 P CB 0.119 31.750 31.700 -0.114 0.000 0.783 179 E N -0.637 119.539 120.200 -0.041 0.000 2.046 179 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 179 E C 2.152 178.757 176.600 0.007 0.000 0.982 179 E CA 1.143 57.533 56.400 -0.017 0.000 0.800 179 E CB -0.975 28.723 29.700 -0.004 0.000 0.756 179 E HN 0.371 nan 8.360 nan 0.000 0.449 180 Q N 0.280 120.103 119.800 0.039 0.000 2.077 180 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 180 Q C 2.254 178.331 176.000 0.128 0.000 0.989 180 Q CA 1.646 57.506 55.803 0.095 0.000 0.853 180 Q CB -0.358 28.482 28.738 0.170 0.000 0.907 180 Q HN 0.313 nan 8.270 nan 0.000 0.418 181 A N 0.856 123.746 122.820 0.116 0.000 1.902 181 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 181 A C 2.082 179.693 177.584 0.046 0.000 1.181 181 A CA 1.764 53.895 52.037 0.155 0.000 0.623 181 A CB -0.611 18.334 19.000 -0.093 0.000 0.818 181 A HN 0.295 nan 8.150 nan 0.000 0.443 182 Q N 0.211 119.982 119.800 -0.049 0.000 2.061 182 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 182 Q C 1.850 177.877 176.000 0.045 0.000 0.984 182 Q CA 2.010 57.794 55.803 -0.032 0.000 0.846 182 Q CB -0.642 28.073 28.738 -0.037 0.000 0.902 182 Q HN 0.650 nan 8.270 nan 0.000 0.421 183 L N -0.784 120.459 121.223 0.033 0.000 1.990 183 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 183 L C 2.376 179.259 176.870 0.022 0.000 1.072 183 L CA 1.455 56.310 54.840 0.026 0.000 0.755 183 L CB -0.799 41.268 42.059 0.014 0.000 0.889 183 L HN 0.141 nan 8.230 nan 0.000 0.432 184 V N -0.804 119.110 119.914 0.001 0.000 2.255 184 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 184 V C 2.408 178.477 176.094 -0.043 0.000 1.051 184 V CA 2.057 64.290 62.300 -0.112 0.000 1.018 184 V CB -0.868 30.700 31.823 -0.426 0.000 0.641 184 V HN 0.419 nan 8.190 nan 0.000 0.445 185 H N 0.189 119.205 119.070 -0.091 0.000 2.319 185 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 185 H C 2.302 177.640 175.328 0.018 0.000 1.097 185 H CA 2.178 58.227 56.048 0.001 0.000 1.285 185 H CB -0.272 29.522 29.762 0.053 0.000 1.368 185 H HN 0.351 nan 8.280 nan 0.000 0.495 186 K N 0.297 120.774 120.400 0.129 0.000 2.063 186 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 186 K C 1.891 178.512 176.600 0.035 0.000 1.048 186 K CA 1.480 57.810 56.287 0.071 0.000 0.928 186 K CB 0.197 32.725 32.500 0.048 0.000 0.713 186 K HN 0.191 nan 8.250 nan 0.000 0.442 187 E N 0.754 120.964 120.200 0.017 0.000 2.110 187 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 187 E C 2.021 178.619 176.600 -0.003 0.000 0.988 187 E CA 1.028 57.426 56.400 -0.003 0.000 0.804 187 E CB -0.167 29.523 29.700 -0.018 0.000 0.745 187 E HN 0.435 nan 8.360 nan 0.000 0.458 188 I N 0.424 120.997 120.570 0.006 0.000 2.226 188 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 188 I C 2.732 178.866 176.117 0.028 0.000 1.100 188 I CA 1.029 62.346 61.300 0.029 0.000 1.374 188 I CB -0.240 37.816 38.000 0.092 0.000 1.057 188 I HN 0.009 nan 8.210 nan 0.000 0.413 189 R N 1.227 121.751 120.500 0.039 0.000 2.092 189 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 189 R C 2.338 178.646 176.300 0.013 0.000 1.119 189 R CA 1.339 57.463 56.100 0.041 0.000 0.970 189 R CB -0.057 30.276 30.300 0.055 0.000 0.864 189 R HN 0.208 nan 8.270 nan 0.000 0.440 190 K N 0.502 120.904 120.400 0.004 0.000 2.097 190 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 190 K C 1.952 178.537 176.600 -0.024 0.000 1.049 190 K CA 1.424 57.704 56.287 -0.011 0.000 0.933 190 K CB -0.047 32.446 32.500 -0.010 0.000 0.717 190 K HN 0.189 nan 8.250 nan 0.000 0.442 191 I N 0.495 121.047 120.570 -0.030 0.000 2.226 191 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 191 I C 2.128 178.215 176.117 -0.050 0.000 1.100 191 I CA 0.920 62.187 61.300 -0.054 0.000 1.374 191 I CB -0.153 37.796 38.000 -0.084 0.000 1.057 191 I HN 0.002 nan 8.210 nan 0.000 0.413 192 V N 0.957 120.857 119.914 -0.025 0.000 2.358 192 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 192 V C 2.522 178.593 176.094 -0.038 0.000 1.047 192 V CA 1.860 64.163 62.300 0.005 0.000 1.035 192 V CB -0.687 31.181 31.823 0.074 0.000 0.658 192 V HN 0.408 nan 8.190 nan 0.000 0.452 193 K N 0.247 120.620 120.400 -0.046 0.000 2.001 193 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 193 K C 1.863 178.427 176.600 -0.060 0.000 1.050 193 K CA 2.236 58.484 56.287 -0.065 0.000 0.934 193 K CB -0.313 32.159 32.500 -0.046 0.000 0.718 193 K HN 0.457 nan 8.250 nan 0.000 0.443 194 D N -0.366 120.006 120.400 -0.047 0.000 2.219 194 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 194 D C 1.663 177.937 176.300 -0.043 0.000 0.970 194 D CA 1.750 55.724 54.000 -0.043 0.000 0.851 194 D CB -0.005 40.771 40.800 -0.039 0.000 0.943 194 D HN 0.517 nan 8.370 nan 0.000 0.488 195 T N -3.488 111.040 114.554 -0.043 0.000 3.069 195 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 195 T C 1.566 176.257 174.700 -0.015 0.000 1.053 195 T CA -0.154 61.925 62.100 -0.035 0.000 0.964 195 T CB -0.051 68.788 68.868 -0.048 0.000 1.005 195 T HN 0.096 nan 8.240 nan 0.000 0.532 196 C N -0.079 119.199 119.300 -0.037 0.000 4.498 196 C HA 0.725 5.185 4.460 -0.000 0.000 0.505 196 C C 1.180 176.082 174.990 -0.146 0.000 1.553 196 C CA -0.134 58.852 59.018 -0.053 0.000 2.306 196 C CB 0.193 27.925 27.740 -0.014 0.000 3.422 196 C HN 0.996 nan 8.230 nan 0.000 0.612 197 G N 0.967 109.682 108.800 -0.142 0.000 2.525 197 G HA2 0.003 3.963 3.960 -0.000 0.000 0.685 197 G HA3 0.003 3.963 3.960 -0.000 0.000 0.685 197 G C -0.075 174.726 174.900 -0.165 0.000 1.285 197 G CA 0.203 45.218 45.100 -0.143 0.000 0.849 197 G HN 0.197 nan 8.290 nan 0.000 0.653 198 E N 0.064 120.194 120.200 -0.116 0.000 2.077 198 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 198 E C 2.368 178.897 176.600 -0.119 0.000 0.989 198 E CA 1.423 57.764 56.400 -0.098 0.000 0.800 198 E CB -0.078 29.583 29.700 -0.065 0.000 0.746 198 E HN 0.385 nan 8.360 nan 0.000 0.452 199 K N 0.430 120.754 120.400 -0.128 0.000 2.020 199 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 199 K C 2.210 178.693 176.600 -0.195 0.000 1.050 199 K CA 1.559 57.771 56.287 -0.125 0.000 0.929 199 K CB -0.518 31.918 32.500 -0.107 0.000 0.714 199 K HN 0.149 nan 8.250 nan 0.000 0.443 200 Q N 0.389 119.966 119.800 -0.371 0.000 2.061 200 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 200 Q C 2.130 177.857 176.000 -0.454 0.000 0.984 200 Q CA 1.973 57.324 55.803 -0.754 0.000 0.846 200 Q CB -0.741 27.023 28.738 -1.624 0.000 0.902 200 Q HN 0.404 nan 8.270 nan 0.000 0.421 201 A N 1.134 123.777 122.820 -0.296 0.000 1.917 201 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 201 A C 1.761 179.330 177.584 -0.025 0.000 1.182 201 A CA 1.854 53.829 52.037 -0.103 0.000 0.633 201 A CB -0.619 18.334 19.000 -0.078 0.000 0.819 201 A HN 0.378 nan 8.150 nan 0.000 0.448 202 N N -0.990 117.686 118.700 -0.040 0.000 2.494 202 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 202 N C 1.719 177.242 175.510 0.022 0.000 1.076 202 N CA 0.951 54.000 53.050 -0.001 0.000 0.908 202 N CB -0.023 38.455 38.487 -0.014 0.000 0.967 202 N HN 0.777 nan 8.380 nan 0.000 0.449 203 Q N 0.422 120.236 119.800 0.023 0.000 2.226 203 Q HA 0.160 4.500 4.340 -0.000 0.000 0.199 203 Q C 0.763 176.847 176.000 0.139 0.000 0.945 203 Q CA -0.018 55.829 55.803 0.072 0.000 0.861 203 Q CB 0.549 29.329 28.738 0.071 0.000 0.953 203 Q HN 0.235 nan 8.270 nan 0.000 0.490 204 I N 2.122 122.810 120.570 0.197 0.000 2.692 204 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 204 I C -0.558 175.649 176.117 0.151 0.000 1.159 204 I CA -0.090 61.350 61.300 0.234 0.000 1.423 204 I CB 0.516 38.740 38.000 0.373 0.000 1.380 204 I HN 0.114 nan 8.210 nan 0.000 0.580 205 R N 7.287 127.852 120.500 0.108 0.000 2.368 205 R HA 0.564 4.904 4.340 -0.000 0.000 0.302 205 R C -0.985 175.359 176.300 0.072 0.000 1.002 205 R CA -0.214 55.940 56.100 0.091 0.000 0.929 205 R CB 1.040 31.377 30.300 0.062 0.000 1.073 205 R HN 0.518 nan 8.270 nan 0.000 0.464 206 I N 5.037 125.675 120.570 0.114 0.000 2.390 206 I HA 0.265 4.435 4.170 -0.000 0.000 0.283 206 I C -0.494 175.730 176.117 0.179 0.000 1.016 206 I CA -0.515 60.838 61.300 0.089 0.000 1.151 206 I CB 0.815 38.837 38.000 0.036 0.000 1.293 206 I HN 0.300 nan 8.210 nan 0.000 0.458 207 L N 5.177 126.478 121.223 0.130 0.000 2.379 207 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 207 L C -0.524 176.578 176.870 0.387 0.000 1.084 207 L CA -0.907 54.061 54.840 0.215 0.000 0.802 207 L CB 0.714 42.848 42.059 0.125 0.000 1.175 207 L HN 0.421 nan 8.230 nan 0.000 0.448 208 Y N 0.238 120.733 120.300 0.325 0.000 2.327 208 Y HA 0.418 4.968 4.550 -0.000 0.000 0.336 208 Y C 0.820 176.838 175.900 0.197 0.000 1.035 208 Y CA -0.765 57.532 58.100 0.328 0.000 1.165 208 Y CB 1.592 40.217 38.460 0.274 0.000 1.181 208 Y HN 0.592 nan 8.280 nan 0.000 0.494 209 G N 3.974 112.446 108.800 -0.548 0.000 3.337 209 G HA2 0.277 4.237 3.960 -0.000 0.000 0.246 209 G HA3 0.277 4.237 3.960 -0.000 0.000 0.246 209 G C 0.538 175.026 174.900 -0.687 0.000 1.131 209 G CA 0.165 44.977 45.100 -0.481 0.000 0.773 209 G HN 0.985 nan 8.290 nan 0.000 0.544 210 G N 0.101 108.068 108.800 -1.389 0.000 2.535 210 G HA2 0.376 4.336 3.960 -0.000 0.000 0.282 210 G HA3 0.376 4.336 3.960 -0.000 0.000 0.282 210 G C 0.058 174.808 174.900 -0.251 0.000 1.350 210 G CA -0.263 44.346 45.100 -0.818 0.000 1.039 210 G HN 0.141 nan 8.290 nan 0.000 0.509 211 S N -0.880 114.785 115.700 -0.057 0.000 2.498 211 S HA 0.326 4.796 4.470 -0.000 0.000 0.281 211 S C 0.039 174.679 174.600 0.068 0.000 1.265 211 S CA -0.268 57.937 58.200 0.009 0.000 1.071 211 S CB 0.416 63.618 63.200 0.005 0.000 0.894 211 S HN 0.405 nan 8.310 nan 0.000 0.491 212 V N 5.300 125.219 119.914 0.008 0.000 2.555 212 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 212 V C -0.262 175.782 176.094 -0.084 0.000 1.038 212 V CA -0.953 61.295 62.300 -0.086 0.000 0.887 212 V CB 1.896 33.556 31.823 -0.270 0.000 0.991 212 V HN 0.997 nan 8.190 nan 0.000 0.434 213 N N 0.371 119.008 118.700 -0.106 0.000 2.774 213 N HA 0.323 5.063 4.740 -0.000 0.000 0.264 213 N C 0.706 176.168 175.510 -0.080 0.000 1.415 213 N CA -0.196 52.820 53.050 -0.056 0.000 0.815 213 N CB 0.927 39.401 38.487 -0.021 0.000 1.514 213 N HN 0.485 nan 8.380 nan 0.000 0.523 214 T N -3.492 111.039 114.554 -0.037 0.000 2.897 214 T HA -0.192 4.158 4.350 -0.000 0.000 0.271 214 T C 1.084 175.758 174.700 -0.043 0.000 1.084 214 T CA 1.655 63.732 62.100 -0.039 0.000 1.123 214 T CB -0.307 68.558 68.868 -0.006 0.000 0.865 214 T HN 0.655 nan 8.240 nan 0.000 0.496 215 E N 1.980 122.157 120.200 -0.038 0.000 2.042 215 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 215 E C 2.058 178.632 176.600 -0.044 0.000 0.974 215 E CA 0.978 57.359 56.400 -0.032 0.000 0.806 215 E CB 0.007 29.694 29.700 -0.021 0.000 0.769 215 E HN 0.693 nan 8.360 nan 0.000 0.451 216 N N 0.536 119.200 118.700 -0.060 0.000 2.412 216 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 216 N C 1.895 177.349 175.510 -0.094 0.000 1.101 216 N CA 0.937 53.946 53.050 -0.068 0.000 0.881 216 N CB -0.900 37.549 38.487 -0.064 0.000 0.969 216 N HN 0.350 nan 8.380 nan 0.000 0.459 217 C N -1.304 117.911 119.300 -0.142 0.000 2.413 217 C HA 0.025 4.485 4.460 -0.000 0.000 0.276 217 C C 2.599 177.607 174.990 0.030 0.000 1.248 217 C CA 0.674 59.588 59.018 -0.174 0.000 1.742 217 C CB -1.474 26.093 27.740 -0.289 0.000 2.017 217 C HN 0.390 nan 8.230 nan 0.000 0.481 218 S N 2.077 117.778 115.700 0.002 0.000 2.356 218 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 218 S C 2.283 176.888 174.600 0.008 0.000 1.032 218 S CA 2.018 60.228 58.200 0.018 0.000 1.005 218 S CB -0.535 62.666 63.200 0.002 0.000 0.867 218 S HN 0.957 nan 8.310 nan 0.000 0.449 219 S N 1.702 117.394 115.700 -0.013 0.000 2.399 219 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 219 S C 1.792 176.366 174.600 -0.043 0.000 1.022 219 S CA 0.860 59.044 58.200 -0.028 0.000 0.983 219 S CB -0.621 62.555 63.200 -0.040 0.000 0.803 219 S HN 0.392 nan 8.310 nan 0.000 0.480 220 L N 0.108 121.310 121.223 -0.034 0.000 2.023 220 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 220 L C 2.589 179.442 176.870 -0.027 0.000 1.073 220 L CA 0.957 55.763 54.840 -0.058 0.000 0.745 220 L CB -0.541 41.516 42.059 -0.004 0.000 0.900 220 L HN 0.256 nan 8.230 nan 0.000 0.435 221 I N -0.141 120.457 120.570 0.047 0.000 2.423 221 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 221 I C 2.582 178.643 176.117 -0.095 0.000 1.151 221 I CA 1.340 62.548 61.300 -0.153 0.000 1.421 221 I CB -0.308 37.561 38.000 -0.219 0.000 1.079 221 I HN 0.293 nan 8.210 nan 0.000 0.431 222 Q N 0.357 120.141 119.800 -0.026 0.000 2.096 222 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 222 Q C 0.829 176.835 176.000 0.009 0.000 0.982 222 Q CA 0.904 56.711 55.803 0.008 0.000 0.850 222 Q CB -0.691 28.048 28.738 0.001 0.000 0.901 222 Q HN 0.542 nan 8.270 nan 0.000 0.422 223 Q N 1.430 121.213 119.800 -0.028 0.000 2.326 223 Q HA -0.105 4.235 4.340 -0.000 0.000 0.314 223 Q C 1.331 177.336 176.000 0.010 0.000 1.091 223 Q CA 0.303 56.088 55.803 -0.031 0.000 0.974 223 Q CB 0.353 29.035 28.738 -0.093 0.000 1.220 223 Q HN 0.244 nan 8.270 nan 0.000 0.398 224 E N 2.032 122.247 120.200 0.024 0.000 2.048 224 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 224 E C 0.461 177.109 176.600 0.081 0.000 1.021 224 E CA 1.488 57.919 56.400 0.052 0.000 0.825 224 E CB 0.108 29.831 29.700 0.040 0.000 0.756 224 E HN 0.589 nan 8.360 nan 0.000 0.454 225 D N 0.035 120.486 120.400 0.084 0.000 2.319 225 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 225 D C 0.211 176.655 176.300 0.240 0.000 1.094 225 D CA 0.109 54.203 54.000 0.156 0.000 0.856 225 D CB 0.384 41.293 40.800 0.183 0.000 0.915 225 D HN 0.146 nan 8.370 nan 0.000 0.517 226 I N 1.715 122.336 120.570 0.085 0.000 2.328 226 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 226 I C 0.391 176.528 176.117 0.032 0.000 1.012 226 I CA -0.341 60.973 61.300 0.023 0.000 1.195 226 I CB 1.381 39.245 38.000 -0.226 0.000 1.350 226 I HN -0.296 nan 8.210 nan 0.000 0.464 227 D N 5.574 126.034 120.400 0.100 0.000 2.368 227 D HA 0.308 4.948 4.640 -0.000 0.000 0.218 227 D C 0.779 176.988 176.300 -0.152 0.000 1.112 227 D CA 0.305 54.382 54.000 0.128 0.000 0.834 227 D CB 1.188 42.139 40.800 0.253 0.000 0.953 227 D HN 0.795 nan 8.370 nan 0.000 0.505 228 G N 0.414 108.939 108.800 -0.459 0.000 2.339 228 G HA2 0.280 4.240 3.960 -0.000 0.000 0.275 228 G HA3 0.280 4.240 3.960 -0.000 0.000 0.275 228 G C -1.729 172.715 174.900 -0.760 0.000 1.323 228 G CA -0.994 43.581 45.100 -0.875 0.000 0.927 228 G HN 0.048 nan 8.290 nan 0.000 0.486 229 F N -1.857 118.185 119.950 0.153 0.000 2.711 229 F HA 0.795 5.322 4.527 -0.000 0.000 0.313 229 F C -0.887 175.024 175.800 0.186 0.000 1.141 229 F CA -1.444 56.662 58.000 0.176 0.000 0.941 229 F CB 1.593 40.700 39.000 0.178 0.000 1.349 229 F HN 0.584 nan 8.300 nan 0.000 0.464 230 L N 2.629 124.064 121.223 0.355 0.000 2.283 230 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 230 L C -1.067 175.930 176.870 0.212 0.000 1.033 230 L CA -0.604 54.382 54.840 0.243 0.000 0.848 230 L CB 0.790 42.914 42.059 0.107 0.000 1.226 230 L HN 0.492 nan 8.230 nan 0.000 0.429 231 V N 5.459 125.525 119.914 0.253 0.000 2.546 231 V HA 0.638 4.758 4.120 -0.000 0.000 0.284 231 V C 0.977 177.153 176.094 0.136 0.000 1.050 231 V CA 0.215 62.631 62.300 0.193 0.000 0.981 231 V CB 0.780 32.789 31.823 0.310 0.000 0.990 231 V HN 0.862 nan 8.190 nan 0.000 0.474 232 G N 2.267 111.133 108.800 0.110 0.000 3.380 232 G HA2 0.049 4.009 3.960 -0.000 0.000 0.188 232 G HA3 0.049 4.009 3.960 -0.000 0.000 0.188 232 G C 0.943 175.901 174.900 0.098 0.000 1.892 232 G CA -0.034 45.130 45.100 0.107 0.000 0.912 232 G HN 0.587 nan 8.290 nan 0.000 0.609 233 N N 1.206 119.951 118.700 0.075 0.000 2.192 233 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 233 N C 2.263 177.811 175.510 0.062 0.000 1.013 233 N CA 1.323 54.405 53.050 0.054 0.000 0.863 233 N CB -0.400 38.110 38.487 0.038 0.000 0.990 233 N HN 0.360 nan 8.380 nan 0.000 0.430 234 A N 0.850 123.721 122.820 0.085 0.000 2.019 234 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 234 A C 2.245 179.941 177.584 0.187 0.000 1.164 234 A CA 1.667 53.780 52.037 0.127 0.000 0.644 234 A CB -0.493 18.584 19.000 0.128 0.000 0.805 234 A HN 0.453 nan 8.150 nan 0.000 0.449 235 S N -0.816 114.937 115.700 0.089 0.000 2.603 235 S HA 0.199 4.669 4.470 -0.000 0.000 0.220 235 S C 1.151 175.819 174.600 0.113 0.000 0.967 235 S CA 0.399 58.493 58.200 -0.177 0.000 0.920 235 S CB -0.354 62.580 63.200 -0.443 0.000 0.773 235 S HN 0.439 nan 8.310 nan 0.000 0.529 236 L N 0.061 121.309 121.223 0.041 0.000 2.628 236 L HA 0.372 4.712 4.340 -0.000 0.000 0.229 236 L C 0.450 177.266 176.870 -0.089 0.000 1.137 236 L CA 0.098 54.844 54.840 -0.158 0.000 0.909 236 L CB -0.022 41.922 42.059 -0.190 0.000 1.137 236 L HN 0.147 nan 8.230 nan 0.000 0.470 237 K N -0.337 120.110 120.400 0.079 0.000 2.281 237 K HA 0.281 4.601 4.320 -0.000 0.000 0.242 237 K C 0.385 177.136 176.600 0.252 0.000 0.971 237 K CA -0.662 55.685 56.287 0.100 0.000 0.834 237 K CB 1.939 34.498 32.500 0.098 0.000 1.181 237 K HN -0.103 nan 8.250 nan 0.000 0.435 238 E N 0.395 120.702 120.200 0.179 0.000 2.110 238 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 238 E C 1.492 178.282 176.600 0.317 0.000 0.988 238 E CA 1.645 58.202 56.400 0.262 0.000 0.804 238 E CB -0.048 29.732 29.700 0.134 0.000 0.745 238 E HN 0.622 nan 8.360 nan 0.000 0.458 239 S N 1.015 116.844 115.700 0.216 0.000 2.520 239 S HA -0.200 4.270 4.470 -0.000 0.000 0.249 239 S C 1.675 176.390 174.600 0.192 0.000 0.983 239 S CA 0.557 58.856 58.200 0.164 0.000 0.958 239 S CB -0.573 62.692 63.200 0.109 0.000 0.750 239 S HN 0.305 nan 8.310 nan 0.000 0.527 240 F N 3.770 123.806 119.950 0.143 0.000 2.202 240 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 240 F C 2.193 177.981 175.800 -0.021 0.000 1.082 240 F CA 1.270 59.313 58.000 0.071 0.000 1.313 240 F CB -0.716 38.364 39.000 0.134 0.000 1.024 240 F HN 0.194 nan 8.300 nan 0.000 0.495 241 V N -1.701 118.183 119.914 -0.050 0.000 2.380 241 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 241 V C 2.081 178.064 176.094 -0.184 0.000 1.063 241 V CA 2.285 64.493 62.300 -0.153 0.000 1.055 241 V CB -1.086 30.783 31.823 0.077 0.000 0.657 241 V HN 0.213 nan 8.190 nan 0.000 0.455 242 D N 0.770 121.113 120.400 -0.095 0.000 2.117 242 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 242 D C 2.160 178.374 176.300 -0.142 0.000 0.987 242 D CA 1.954 55.906 54.000 -0.080 0.000 0.829 242 D CB -0.264 40.519 40.800 -0.029 0.000 0.961 242 D HN 0.531 nan 8.370 nan 0.000 0.460 243 I N 0.701 121.142 120.570 -0.216 0.000 2.286 243 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 243 I C 2.330 178.289 176.117 -0.264 0.000 1.115 243 I CA 0.686 61.841 61.300 -0.241 0.000 1.392 243 I CB -0.161 37.671 38.000 -0.280 0.000 1.065 243 I HN -0.015 nan 8.210 nan 0.000 0.418 244 I N 0.692 120.977 120.570 -0.476 0.000 2.202 244 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 244 I C 2.507 178.472 176.117 -0.252 0.000 1.091 244 I CA 1.348 62.382 61.300 -0.444 0.000 1.368 244 I CB -0.421 37.216 38.000 -0.604 0.000 1.058 244 I HN 0.132 nan 8.210 nan 0.000 0.410 245 K N 0.920 121.208 120.400 -0.187 0.000 2.074 245 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 245 K C 2.145 178.713 176.600 -0.054 0.000 1.048 245 K CA 2.001 58.231 56.287 -0.093 0.000 0.926 245 K CB -0.348 32.119 32.500 -0.056 0.000 0.713 245 K HN 0.418 nan 8.250 nan 0.000 0.444 246 S N 0.070 115.742 115.700 -0.046 0.000 2.528 246 S HA -0.076 4.394 4.470 -0.000 0.000 0.244 246 S C 1.693 176.292 174.600 -0.001 0.000 0.982 246 S CA 0.979 59.177 58.200 -0.003 0.000 0.953 246 S CB 0.008 63.223 63.200 0.026 0.000 0.754 246 S HN 0.313 nan 8.310 nan 0.000 0.529 247 A N 0.070 122.872 122.820 -0.031 0.000 2.382 247 A HA 0.554 4.874 4.320 -0.000 0.000 0.228 247 A C 0.939 178.587 177.584 0.106 0.000 1.217 247 A CA -0.436 51.590 52.037 -0.017 0.000 0.923 247 A CB -0.131 18.781 19.000 -0.146 0.000 0.979 247 A HN 0.510 nan 8.150 nan 0.000 0.515 248 M N 0.000 119.613 119.600 0.022 0.000 2.572 248 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 248 M CA 0.000 55.317 55.300 0.028 0.000 0.988 248 M CB 0.000 32.602 32.600 0.004 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411