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 2vkq_1_A DATA FIRST_RESID 14 DATA SEQUENCE NPTRVEEIIC GLIKGGAAKL QIITDFDMTL SRFSYKGKRC PTCHNIIDNC DATA SEQUENCE KLVTDECRKK LLQLKEKYYA IEVDPVLTVE EKYPYMVEWY TKSHGLLVQQ DATA SEQUENCE ALPKAKLKEI VAESDVMLKE GYENFFDKLQ QHSIPVFIFS AGIGDVLEEV DATA SEQUENCE IRQAGVYHPN VKVVSNFMDF DETGVLKGFK GELIHVFNKH DGALRNTEYF DATA SEQUENCE NQLKDNSNII LLGDSQGDLR MADGVANVEH ILKIGYLNDR VDELLEKYMD DATA SEQUENCE SYDIVLVQDE SLEVANSILQ KIL 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.519 175.510 0.015 0.000 1.280 14 N CA 0.000 53.061 53.050 0.018 0.000 0.885 14 N CB 0.000 38.497 38.487 0.017 0.000 1.341 15 P HA 0.183 nan 4.420 nan 0.000 0.220 15 P C 0.730 178.034 177.300 0.006 0.000 1.154 15 P CA 1.424 64.528 63.100 0.008 0.000 0.830 15 P CB 0.034 31.737 31.700 0.006 0.000 0.803 16 T N -0.136 114.422 114.554 0.007 0.000 2.746 16 T HA -0.152 4.190 4.350 -0.014 0.000 0.267 16 T C 1.951 176.655 174.700 0.007 0.000 1.039 16 T CA 1.257 63.360 62.100 0.005 0.000 1.142 16 T CB -0.385 68.487 68.868 0.006 0.000 0.866 16 T HN 0.100 nan 8.240 nan 0.000 0.444 17 R N 0.520 121.026 120.500 0.011 0.000 2.075 17 R HA -0.056 4.275 4.340 -0.014 0.000 0.232 17 R C 2.359 178.668 176.300 0.014 0.000 1.126 17 R CA 1.040 57.149 56.100 0.015 0.000 0.963 17 R CB -0.464 29.847 30.300 0.019 0.000 0.858 17 R HN 0.224 nan 8.270 nan 0.000 0.435 18 V N 1.521 121.443 119.914 0.014 0.000 2.332 18 V HA -0.226 3.885 4.120 -0.014 0.000 0.248 18 V C 2.211 178.305 176.094 -0.000 0.000 1.055 18 V CA 1.827 64.135 62.300 0.012 0.000 1.038 18 V CB -0.432 31.399 31.823 0.014 0.000 0.651 18 V HN 0.355 nan 8.190 nan 0.000 0.450 19 E N 0.003 120.201 120.200 -0.004 0.000 2.106 19 E HA -0.197 4.145 4.350 -0.014 0.000 0.192 19 E C 2.217 178.801 176.600 -0.028 0.000 0.984 19 E CA 1.068 57.460 56.400 -0.014 0.000 0.806 19 E CB -0.159 29.535 29.700 -0.010 0.000 0.750 19 E HN 0.704 nan 8.360 nan 0.000 0.458 20 E N 0.233 120.421 120.200 -0.021 0.000 2.152 20 E HA -0.074 4.268 4.350 -0.014 0.000 0.192 20 E C 2.146 178.699 176.600 -0.078 0.000 0.983 20 E CA 0.419 56.798 56.400 -0.034 0.000 0.818 20 E CB -0.023 29.675 29.700 -0.004 0.000 0.758 20 E HN 0.225 nan 8.360 nan 0.000 0.467 21 I N 0.732 121.273 120.570 -0.048 0.000 2.163 21 I HA -0.268 3.894 4.170 -0.014 0.000 0.240 21 I C 2.246 178.284 176.117 -0.132 0.000 1.081 21 I CA 1.061 62.319 61.300 -0.069 0.000 1.353 21 I CB -0.203 37.806 38.000 0.014 0.000 1.054 21 I HN 0.098 nan 8.210 nan 0.000 0.407 22 I N 0.083 120.610 120.570 -0.072 0.000 2.208 22 I HA -0.343 3.819 4.170 -0.014 0.000 0.245 22 I C 2.664 178.724 176.117 -0.095 0.000 1.097 22 I CA 1.177 62.440 61.300 -0.063 0.000 1.363 22 I CB -0.455 37.527 38.000 -0.030 0.000 1.051 22 I HN 0.389 nan 8.210 nan 0.000 0.413 23 C N 0.907 120.143 119.300 -0.106 0.000 2.413 23 C HA -0.131 4.320 4.460 -0.014 0.000 0.276 23 C C 3.011 177.897 174.990 -0.174 0.000 1.248 23 C CA 1.122 60.076 59.018 -0.107 0.000 1.742 23 C CB -1.759 25.932 27.740 -0.082 0.000 2.017 23 C HN 0.687 nan 8.230 nan 0.000 0.481 24 G N 0.481 109.067 108.800 -0.356 0.000 2.446 24 G HA2 -0.203 3.748 3.960 -0.014 0.000 0.217 24 G HA3 -0.203 3.748 3.960 -0.014 0.000 0.217 24 G C 1.527 176.251 174.900 -0.292 0.000 1.168 24 G CA 0.813 45.523 45.100 -0.651 0.000 0.771 24 G HN 0.543 nan 8.290 nan 0.000 0.551 25 L N -0.060 121.045 121.223 -0.197 0.000 2.046 25 L HA -0.028 4.303 4.340 -0.014 0.000 0.208 25 L C 2.883 179.730 176.870 -0.038 0.000 1.077 25 L CA 0.717 55.524 54.840 -0.055 0.000 0.747 25 L CB -0.425 41.618 42.059 -0.027 0.000 0.896 25 L HN 0.199 nan 8.230 nan 0.000 0.432 26 I N -0.092 120.446 120.570 -0.053 0.000 2.226 26 I HA -0.294 3.868 4.170 -0.014 0.000 0.245 26 I C 2.551 178.654 176.117 -0.024 0.000 1.100 26 I CA 1.418 62.697 61.300 -0.035 0.000 1.374 26 I CB -0.231 37.748 38.000 -0.036 0.000 1.057 26 I HN 0.191 nan 8.210 nan 0.000 0.413 27 K N 0.510 120.893 120.400 -0.029 0.000 2.147 27 K HA -0.114 4.197 4.320 -0.014 0.000 0.205 27 K C 2.098 178.705 176.600 0.013 0.000 1.049 27 K CA 1.419 57.702 56.287 -0.007 0.000 0.936 27 K CB -0.387 32.110 32.500 -0.004 0.000 0.722 27 K HN 0.452 nan 8.250 nan 0.000 0.446 28 G N 0.561 109.374 108.800 0.021 0.000 2.464 28 G HA2 0.140 4.091 3.960 -0.014 0.000 0.217 28 G HA3 0.140 4.091 3.960 -0.014 0.000 0.217 28 G C 0.685 175.600 174.900 0.025 0.000 1.138 28 G CA 0.448 45.570 45.100 0.038 0.000 0.793 28 G HN 0.518 nan 8.290 nan 0.000 0.539 29 G N -0.671 108.135 108.800 0.011 0.000 2.752 29 G HA2 0.143 4.094 3.960 -0.014 0.000 0.234 29 G HA3 0.143 4.094 3.960 -0.014 0.000 0.234 29 G C 1.205 176.108 174.900 0.004 0.000 1.367 29 G CA 0.589 45.691 45.100 0.002 0.000 0.879 29 G HN 1.190 nan 8.290 nan 0.000 0.563 30 A N -0.845 121.977 122.820 0.003 0.000 1.940 30 A HA 0.233 4.545 4.320 -0.014 0.000 0.219 30 A C 3.042 180.650 177.584 0.040 0.000 1.176 30 A CA 3.563 55.612 52.037 0.019 0.000 0.631 30 A CB -1.023 18.021 19.000 0.073 0.000 0.814 30 A HN 2.469 nan 8.150 nan 0.000 0.446 31 A N -0.395 122.449 122.820 0.040 0.000 1.940 31 A HA -0.178 4.133 4.320 -0.014 0.000 0.219 31 A C 2.018 179.621 177.584 0.032 0.000 1.176 31 A CA 1.843 53.902 52.037 0.036 0.000 0.631 31 A CB -0.316 18.703 19.000 0.031 0.000 0.814 31 A HN 0.540 nan 8.150 nan 0.000 0.446 32 K N -1.621 118.800 120.400 0.035 0.000 2.358 32 K HA 0.264 4.575 4.320 -0.014 0.000 0.197 32 K C -0.400 176.229 176.600 0.047 0.000 1.025 32 K CA -0.347 55.963 56.287 0.039 0.000 1.104 32 K CB 0.131 32.658 32.500 0.047 0.000 0.855 32 K HN 0.371 nan 8.250 nan 0.000 0.531 33 L N 2.263 123.513 121.223 0.045 0.000 2.334 33 L HA 0.153 4.485 4.340 -0.014 0.000 0.277 33 L C -0.583 176.328 176.870 0.069 0.000 1.075 33 L CA 0.089 54.961 54.840 0.053 0.000 0.804 33 L CB 1.009 43.087 42.059 0.032 0.000 1.174 33 L HN 0.116 nan 8.230 nan 0.000 0.438 34 Q N 4.025 123.882 119.800 0.095 0.000 2.416 34 Q HA 0.615 4.947 4.340 -0.014 0.000 0.281 34 Q C -1.724 174.374 176.000 0.163 0.000 1.067 34 Q CA -0.986 54.899 55.803 0.137 0.000 0.809 34 Q CB 2.165 31.007 28.738 0.172 0.000 1.418 34 Q HN 0.413 nan 8.270 nan 0.000 0.411 35 I N 2.396 123.087 120.570 0.201 0.000 2.404 35 I HA 0.505 4.667 4.170 -0.014 0.000 0.293 35 I C -0.394 175.924 176.117 0.335 0.000 0.992 35 I CA -0.981 60.456 61.300 0.229 0.000 1.149 35 I CB 1.301 39.404 38.000 0.171 0.000 1.315 35 I HN 0.707 nan 8.210 nan 0.000 0.446 36 I N 4.300 125.076 120.570 0.345 0.000 2.466 36 I HA 0.467 4.628 4.170 -0.014 0.000 0.289 36 I C -0.134 176.215 176.117 0.387 0.000 1.026 36 I CA -0.279 61.285 61.300 0.440 0.000 1.078 36 I CB 2.348 40.591 38.000 0.406 0.000 1.249 36 I HN 0.539 nan 8.210 nan 0.000 0.429 37 T N 3.071 117.869 114.554 0.407 0.000 2.932 37 T HA 0.234 4.576 4.350 -0.014 0.000 0.318 37 T C -1.289 173.592 174.700 0.302 0.000 1.265 37 T CA -0.544 61.752 62.100 0.327 0.000 1.036 37 T CB 1.891 70.944 68.868 0.307 0.000 1.209 37 T HN 0.655 nan 8.240 nan 0.000 0.484 38 D N 1.415 121.954 120.400 0.232 0.000 2.358 38 D HA 0.369 5.001 4.640 -0.014 0.000 0.244 38 D C 0.375 176.791 176.300 0.192 0.000 1.163 38 D CA -0.291 53.816 54.000 0.179 0.000 0.945 38 D CB 0.576 41.450 40.800 0.124 0.000 1.152 38 D HN 0.365 nan 8.370 nan 0.000 0.451 39 F N 0.471 120.439 119.950 0.030 0.000 2.394 39 F HA 0.202 4.721 4.527 -0.013 0.000 0.269 39 F C 0.443 176.222 175.800 -0.035 0.000 1.012 39 F CA 0.071 58.070 58.000 -0.001 0.000 1.138 39 F CB -0.034 38.952 39.000 -0.023 0.000 1.140 39 F HN 0.217 nan 8.300 nan 0.000 0.623 40 D N 3.411 123.861 120.400 0.083 0.000 2.451 40 D HA 0.021 4.653 4.640 -0.014 0.000 0.254 40 D C 0.735 176.975 176.300 -0.101 0.000 1.204 40 D CA 0.877 54.855 54.000 -0.037 0.000 0.896 40 D CB 0.741 41.582 40.800 0.068 0.000 1.136 40 D HN 0.400 nan 8.370 nan 0.000 0.499 41 M N 1.015 120.505 119.600 -0.183 0.000 2.907 41 M HA -0.242 4.230 4.480 -0.014 0.000 0.186 41 M C 0.961 177.120 176.300 -0.236 0.000 0.631 41 M CA 0.955 56.186 55.300 -0.114 0.000 0.700 41 M CB -2.663 29.988 32.600 0.086 0.000 2.523 41 M HN 0.346 nan 8.290 nan 0.000 0.323 42 T N -0.501 113.867 114.554 -0.310 0.000 3.151 42 T HA 0.337 4.679 4.350 -0.014 0.000 0.239 42 T C 1.797 176.174 174.700 -0.539 0.000 0.979 42 T CA 0.753 62.616 62.100 -0.394 0.000 1.194 42 T CB 0.399 69.203 68.868 -0.106 0.000 0.982 42 T HN 0.410 nan 8.240 nan 0.000 0.428 43 L N 1.682 122.624 121.223 -0.468 0.000 2.354 43 L HA 0.257 4.589 4.340 -0.014 0.000 0.212 43 L C 1.200 177.733 176.870 -0.562 0.000 1.091 43 L CA 0.100 54.662 54.840 -0.463 0.000 0.828 43 L CB 0.008 41.888 42.059 -0.298 0.000 0.973 43 L HN 0.235 nan 8.230 nan 0.000 0.461 44 S N -0.256 115.016 115.700 -0.712 0.000 2.651 44 S HA 0.494 4.956 4.470 -0.014 0.000 0.291 44 S C 0.004 174.397 174.600 -0.346 0.000 1.141 44 S CA -0.881 56.990 58.200 -0.549 0.000 1.027 44 S CB 1.665 64.497 63.200 -0.613 0.000 1.043 44 S HN 0.080 nan 8.310 nan 0.000 0.530 45 R N 0.211 120.568 120.500 -0.237 0.000 2.531 45 R HA 0.313 4.645 4.340 -0.014 0.000 0.273 45 R C 0.312 176.582 176.300 -0.050 0.000 1.070 45 R CA -0.405 55.621 56.100 -0.124 0.000 1.112 45 R CB 0.325 30.577 30.300 -0.080 0.000 1.049 45 R HN 0.787 nan 8.270 nan 0.000 0.508 46 F N 0.678 120.565 119.950 -0.105 0.000 2.234 46 F HA -0.040 4.479 4.527 -0.014 0.000 0.296 46 F C 0.737 176.521 175.800 -0.025 0.000 1.089 46 F CA 0.884 58.846 58.000 -0.065 0.000 1.343 46 F CB 0.453 39.423 39.000 -0.050 0.000 1.040 46 F HN 0.553 nan 8.300 nan 0.000 0.498 47 S N -1.882 113.910 115.700 0.152 0.000 2.625 47 S HA 0.487 4.948 4.470 -0.014 0.000 0.271 47 S C -1.759 172.959 174.600 0.195 0.000 1.161 47 S CA -0.597 57.667 58.200 0.106 0.000 0.820 47 S CB 2.116 65.415 63.200 0.164 0.000 1.137 47 S HN 0.207 nan 8.310 nan 0.000 0.470 48 Y N 0.924 121.221 120.300 -0.005 0.000 2.376 48 Y HA 0.423 4.965 4.550 -0.013 0.000 0.321 48 Y C -0.432 175.466 175.900 -0.004 0.000 1.189 48 Y CA -0.667 57.431 58.100 -0.003 0.000 1.069 48 Y CB 1.149 39.598 38.460 -0.017 0.000 1.292 48 Y HN 1.005 nan 8.280 nan 0.000 0.430 49 K N 4.522 124.600 120.400 -0.537 0.000 3.012 49 K HA -0.234 4.077 4.320 -0.014 0.000 0.259 49 K C 0.840 177.333 176.600 -0.179 0.000 0.989 49 K CA 1.328 57.360 56.287 -0.424 0.000 0.728 49 K CB -1.577 30.569 32.500 -0.590 0.000 1.260 49 K HN 1.590 nan 8.250 nan 0.000 0.480 50 G N -0.264 108.478 108.800 -0.096 0.000 2.157 50 G HA2 -0.308 3.643 3.960 -0.014 0.000 0.248 50 G HA3 -0.308 3.643 3.960 -0.014 0.000 0.248 50 G C -0.238 174.648 174.900 -0.024 0.000 0.979 50 G CA 0.659 45.733 45.100 -0.044 0.000 0.650 50 G HN 0.319 nan 8.290 nan 0.000 0.529 51 K N -0.281 120.109 120.400 -0.017 0.000 2.371 51 K HA 0.574 4.885 4.320 -0.014 0.000 0.251 51 K C 0.110 176.700 176.600 -0.016 0.000 0.934 51 K CA -1.219 55.061 56.287 -0.012 0.000 0.798 51 K CB 2.092 34.589 32.500 -0.005 0.000 1.204 51 K HN 0.130 nan 8.250 nan 0.000 0.427 52 R N 1.059 121.518 120.500 -0.067 0.000 2.623 52 R HA 0.058 4.390 4.340 -0.014 0.000 0.271 52 R C -0.861 175.345 176.300 -0.156 0.000 1.043 52 R CA 0.289 56.285 56.100 -0.174 0.000 1.083 52 R CB 0.155 30.320 30.300 -0.225 0.000 0.974 52 R HN 0.666 nan 8.270 nan 0.000 0.436 53 C N 6.407 125.576 119.300 -0.217 0.000 2.365 53 C HA 0.623 5.074 4.460 -0.014 0.000 0.349 53 C C -2.044 172.830 174.990 -0.193 0.000 1.191 53 C CA -1.201 57.723 59.018 -0.157 0.000 2.114 53 C CB 1.250 28.912 27.740 -0.129 0.000 2.367 53 C HN 0.771 nan 8.230 nan 0.000 0.530 54 P HA 0.258 nan 4.420 nan 0.000 0.282 54 P C -0.280 176.967 177.300 -0.088 0.000 1.249 54 P CA 0.149 63.184 63.100 -0.108 0.000 0.806 54 P CB 0.695 32.352 31.700 -0.072 0.000 0.984 55 T N -0.744 113.767 114.554 -0.072 0.000 2.813 55 T HA 0.071 4.412 4.350 -0.014 0.000 0.297 55 T C 1.476 176.185 174.700 0.015 0.000 1.036 55 T CA -0.400 61.689 62.100 -0.020 0.000 1.044 55 T CB -0.369 68.481 68.868 -0.030 0.000 0.993 55 T HN 0.440 nan 8.240 nan 0.000 0.535 56 C N 0.704 120.039 119.300 0.059 0.000 2.363 56 C HA -0.153 4.299 4.460 -0.014 0.000 0.274 56 C C 2.573 177.565 174.990 0.003 0.000 1.183 56 C CA 1.724 60.757 59.018 0.025 0.000 1.771 56 C CB -1.952 25.790 27.740 0.003 0.000 2.059 56 C HN 1.148 nan 8.230 nan 0.000 0.455 57 H N 0.672 119.696 119.070 -0.078 0.000 2.352 57 H HA -0.106 4.442 4.556 -0.014 0.000 0.299 57 H C 1.951 177.231 175.328 -0.079 0.000 1.097 57 H CA 2.149 58.140 56.048 -0.095 0.000 1.311 57 H CB -0.383 29.263 29.762 -0.193 0.000 1.377 57 H HN 0.603 nan 8.280 nan 0.000 0.504 58 N N -0.471 118.237 118.700 0.014 0.000 2.223 58 N HA -0.129 4.602 4.740 -0.014 0.000 0.185 58 N C 1.712 177.189 175.510 -0.055 0.000 1.016 58 N CA 1.018 54.051 53.050 -0.028 0.000 0.863 58 N CB 0.035 38.498 38.487 -0.040 0.000 0.983 58 N HN 0.341 nan 8.380 nan 0.000 0.429 59 I N 1.178 121.715 120.570 -0.056 0.000 2.163 59 I HA -0.283 3.878 4.170 -0.014 0.000 0.243 59 I C 2.043 178.118 176.117 -0.070 0.000 1.085 59 I CA 1.267 62.532 61.300 -0.057 0.000 1.347 59 I CB -0.258 37.712 38.000 -0.050 0.000 1.044 59 I HN 0.167 nan 8.210 nan 0.000 0.408 60 I N 0.429 120.938 120.570 -0.103 0.000 2.286 60 I HA -0.249 3.913 4.170 -0.014 0.000 0.245 60 I C 2.012 178.065 176.117 -0.106 0.000 1.104 60 I CA 1.171 62.404 61.300 -0.112 0.000 1.397 60 I CB -0.571 37.333 38.000 -0.159 0.000 1.072 60 I HN 0.206 nan 8.210 nan 0.000 0.417 61 D N 1.125 121.447 120.400 -0.130 0.000 2.158 61 D HA -0.168 4.463 4.640 -0.014 0.000 0.197 61 D C 1.507 177.782 176.300 -0.041 0.000 0.995 61 D CA 1.242 55.197 54.000 -0.076 0.000 0.846 61 D CB -0.356 40.423 40.800 -0.036 0.000 0.941 61 D HN 0.292 nan 8.370 nan 0.000 0.456 62 N N -0.074 118.601 118.700 -0.042 0.000 2.230 62 N HA 0.039 4.771 4.740 -0.014 0.000 0.202 62 N C 0.318 175.811 175.510 -0.028 0.000 1.119 62 N CA -0.070 52.962 53.050 -0.030 0.000 0.851 62 N CB 0.301 38.770 38.487 -0.031 0.000 0.990 62 N HN 0.324 nan 8.380 nan 0.000 0.497 63 C N 0.608 119.889 119.300 -0.032 0.000 2.396 63 C HA 0.352 4.803 4.460 -0.014 0.000 0.359 63 C C 2.115 177.094 174.990 -0.020 0.000 1.307 63 C CA -0.876 58.126 59.018 -0.027 0.000 2.392 63 C CB 1.094 28.815 27.740 -0.031 0.000 2.245 63 C HN 0.396 nan 8.230 nan 0.000 0.615 64 K N 0.567 120.957 120.400 -0.017 0.000 2.209 64 K HA -0.077 4.234 4.320 -0.014 0.000 0.204 64 K C 1.111 177.705 176.600 -0.010 0.000 1.048 64 K CA 1.561 57.840 56.287 -0.012 0.000 0.940 64 K CB -0.455 32.038 32.500 -0.012 0.000 0.729 64 K HN 0.744 nan 8.250 nan 0.000 0.451 65 L N 2.155 123.371 121.223 -0.011 0.000 2.672 65 L HA 0.151 4.483 4.340 -0.014 0.000 0.236 65 L C -0.548 176.319 176.870 -0.004 0.000 1.186 65 L CA -0.443 54.393 54.840 -0.007 0.000 0.977 65 L CB 0.577 42.632 42.059 -0.006 0.000 1.203 65 L HN -0.016 nan 8.230 nan 0.000 0.448 66 V N -1.314 118.596 119.914 -0.006 0.000 2.577 66 V HA 0.259 4.371 4.120 -0.014 0.000 0.303 66 V C 0.386 176.481 176.094 0.001 0.000 1.042 66 V CA -0.836 61.462 62.300 -0.002 0.000 0.872 66 V CB 2.102 33.919 31.823 -0.009 0.000 0.998 66 V HN 0.287 nan 8.190 nan 0.000 0.423 67 T N -0.225 114.333 114.554 0.006 0.000 2.813 67 T HA 0.148 4.490 4.350 -0.014 0.000 0.297 67 T C 0.779 175.483 174.700 0.008 0.000 1.036 67 T CA -0.309 61.795 62.100 0.007 0.000 1.044 67 T CB 0.894 69.768 68.868 0.010 0.000 0.993 67 T HN 0.604 nan 8.240 nan 0.000 0.535 68 D N 0.173 120.577 120.400 0.007 0.000 2.117 68 D HA -0.093 4.538 4.640 -0.014 0.000 0.198 68 D C 1.920 178.228 176.300 0.012 0.000 0.982 68 D CA 1.349 55.353 54.000 0.008 0.000 0.828 68 D CB -0.152 40.651 40.800 0.005 0.000 0.967 68 D HN 0.830 nan 8.370 nan 0.000 0.464 69 E N 0.552 120.760 120.200 0.014 0.000 2.085 69 E HA -0.172 4.170 4.350 -0.014 0.000 0.194 69 E C 2.172 178.786 176.600 0.024 0.000 0.994 69 E CA 0.985 57.396 56.400 0.018 0.000 0.801 69 E CB -0.444 29.267 29.700 0.017 0.000 0.743 69 E HN 0.256 nan 8.360 nan 0.000 0.453 70 C N 0.204 119.519 119.300 0.025 0.000 2.446 70 C HA 0.032 4.484 4.460 -0.014 0.000 0.277 70 C C 2.739 177.751 174.990 0.036 0.000 1.275 70 C CA 1.309 60.347 59.018 0.033 0.000 1.727 70 C CB -0.980 26.777 27.740 0.029 0.000 2.010 70 C HN 0.491 nan 8.230 nan 0.000 0.486 71 R N 0.524 121.039 120.500 0.025 0.000 2.096 71 R HA -0.097 4.235 4.340 -0.014 0.000 0.235 71 R C 2.390 178.708 176.300 0.031 0.000 1.127 71 R CA 1.582 57.697 56.100 0.025 0.000 0.968 71 R CB -0.211 30.097 30.300 0.012 0.000 0.861 71 R HN 0.580 nan 8.270 nan 0.000 0.440 72 K N 0.338 120.754 120.400 0.026 0.000 2.009 72 K HA -0.182 4.129 4.320 -0.014 0.000 0.210 72 K C 2.051 178.674 176.600 0.038 0.000 1.049 72 K CA 2.093 58.396 56.287 0.026 0.000 0.929 72 K CB -0.032 32.480 32.500 0.020 0.000 0.714 72 K HN 0.117 nan 8.250 nan 0.000 0.440 73 K N 0.725 121.153 120.400 0.046 0.000 2.103 73 K HA -0.126 4.185 4.320 -0.014 0.000 0.207 73 K C 2.074 178.728 176.600 0.089 0.000 1.048 73 K CA 1.202 57.525 56.287 0.061 0.000 0.930 73 K CB -0.145 32.392 32.500 0.062 0.000 0.716 73 K HN 0.073 nan 8.250 nan 0.000 0.444 74 L N 0.429 121.708 121.223 0.094 0.000 2.131 74 L HA -0.172 4.159 4.340 -0.014 0.000 0.210 74 L C 2.286 179.241 176.870 0.142 0.000 1.092 74 L CA 0.501 55.421 54.840 0.133 0.000 0.759 74 L CB -0.250 41.879 42.059 0.117 0.000 0.903 74 L HN 0.155 nan 8.230 nan 0.000 0.435 75 L N -0.729 120.548 121.223 0.090 0.000 2.156 75 L HA -0.159 4.173 4.340 -0.014 0.000 0.208 75 L C 2.526 179.430 176.870 0.056 0.000 1.095 75 L CA 1.529 56.411 54.840 0.070 0.000 0.770 75 L CB -0.335 41.745 42.059 0.036 0.000 0.914 75 L HN 0.225 nan 8.230 nan 0.000 0.439 76 Q N -0.790 119.040 119.800 0.050 0.000 2.050 76 Q HA -0.206 4.126 4.340 -0.014 0.000 0.202 76 Q C 2.258 178.270 176.000 0.020 0.000 0.980 76 Q CA 1.909 57.725 55.803 0.022 0.000 0.840 76 Q CB -0.295 28.457 28.738 0.022 0.000 0.898 76 Q HN 0.499 nan 8.270 nan 0.000 0.424 77 L N 0.806 122.092 121.223 0.105 0.000 1.989 77 L HA -0.268 4.063 4.340 -0.014 0.000 0.211 77 L C 2.601 179.523 176.870 0.087 0.000 1.071 77 L CA 1.570 56.528 54.840 0.195 0.000 0.749 77 L CB -0.571 41.717 42.059 0.381 0.000 0.890 77 L HN 0.210 nan 8.230 nan 0.000 0.431 78 K N 0.684 121.210 120.400 0.210 0.000 2.052 78 K HA -0.275 4.037 4.320 -0.014 0.000 0.215 78 K C 1.970 178.544 176.600 -0.043 0.000 1.053 78 K CA 2.359 58.770 56.287 0.206 0.000 0.934 78 K CB -0.182 32.459 32.500 0.235 0.000 0.717 78 K HN 0.552 nan 8.250 nan 0.000 0.450 79 E N 0.048 120.225 120.200 -0.039 0.000 2.358 79 E HA -0.183 4.158 4.350 -0.014 0.000 0.195 79 E C 1.920 178.422 176.600 -0.163 0.000 1.010 79 E CA 0.784 57.149 56.400 -0.059 0.000 0.856 79 E CB 0.004 29.683 29.700 -0.036 0.000 0.795 79 E HN 0.334 nan 8.360 nan 0.000 0.504 80 K N 0.473 120.705 120.400 -0.280 0.000 2.007 80 K HA -0.124 4.188 4.320 -0.014 0.000 0.206 80 K C 1.516 177.744 176.600 -0.620 0.000 1.047 80 K CA 1.284 57.285 56.287 -0.477 0.000 0.937 80 K CB -0.122 31.986 32.500 -0.652 0.000 0.718 80 K HN 0.168 nan 8.250 nan 0.000 0.438 81 Y N -1.267 118.654 120.300 -0.633 0.000 2.397 81 Y HA -0.080 4.461 4.550 -0.014 0.000 0.292 81 Y C 2.113 177.515 175.900 -0.830 0.000 1.115 81 Y CA 0.662 58.237 58.100 -0.875 0.000 1.208 81 Y CB -0.175 37.375 38.460 -1.516 0.000 1.046 81 Y HN 0.160 nan 8.280 nan 0.000 0.552 82 Y N 0.836 120.683 120.300 -0.755 0.000 2.145 82 Y HA -0.287 4.254 4.550 -0.014 0.000 0.286 82 Y C 2.458 178.273 175.900 -0.143 0.000 1.145 82 Y CA 1.206 59.133 58.100 -0.289 0.000 1.148 82 Y CB -0.634 37.785 38.460 -0.069 0.000 0.981 82 Y HN 0.066 nan 8.280 nan 0.000 0.507 83 A N 0.355 123.093 122.820 -0.137 0.000 1.948 83 A HA -0.228 4.084 4.320 -0.014 0.000 0.220 83 A C 2.274 179.725 177.584 -0.222 0.000 1.177 83 A CA 2.254 54.194 52.037 -0.162 0.000 0.636 83 A CB -1.182 17.738 19.000 -0.134 0.000 0.815 83 A HN 0.601 nan 8.150 nan 0.000 0.449 84 I N -1.042 119.379 120.570 -0.249 0.000 2.353 84 I HA -0.193 3.969 4.170 -0.014 0.000 0.248 84 I C 2.518 178.568 176.117 -0.113 0.000 1.119 84 I CA 1.467 62.637 61.300 -0.217 0.000 1.417 84 I CB -0.327 37.497 38.000 -0.294 0.000 1.078 84 I HN 0.536 nan 8.210 nan 0.000 0.421 85 E N 1.235 121.376 120.200 -0.098 0.000 2.058 85 E HA -0.211 4.131 4.350 -0.014 0.000 0.194 85 E C 2.055 178.635 176.600 -0.033 0.000 0.997 85 E CA 2.114 58.538 56.400 0.038 0.000 0.801 85 E CB 0.117 29.859 29.700 0.071 0.000 0.746 85 E HN 0.419 nan 8.360 nan 0.000 0.450 86 V N -0.808 118.950 119.914 -0.259 0.000 3.623 86 V HA 0.029 4.141 4.120 -0.014 0.000 0.271 86 V C 0.700 176.732 176.094 -0.103 0.000 1.248 86 V CA 0.321 62.504 62.300 -0.196 0.000 1.156 86 V CB -0.312 31.310 31.823 -0.336 0.000 0.870 86 V HN 0.073 nan 8.190 nan 0.000 0.453 87 D N 3.000 123.339 120.400 -0.102 0.000 2.520 87 D HA 0.048 4.680 4.640 -0.014 0.000 0.243 87 D C -0.982 175.293 176.300 -0.042 0.000 1.160 87 D CA -1.005 52.951 54.000 -0.074 0.000 0.877 87 D CB 1.921 42.667 40.800 -0.089 0.000 1.150 87 D HN 0.267 nan 8.370 nan 0.000 0.494 88 P HA -0.131 nan 4.420 nan 0.000 0.217 88 P C 1.677 178.966 177.300 -0.019 0.000 1.154 88 P CA 0.205 63.295 63.100 -0.016 0.000 0.841 88 P CB 0.277 31.971 31.700 -0.011 0.000 0.788 89 V N 0.174 120.074 119.914 -0.024 0.000 2.392 89 V HA -0.132 3.980 4.120 -0.014 0.000 0.249 89 V C 1.358 177.439 176.094 -0.021 0.000 1.059 89 V CA 1.183 63.470 62.300 -0.022 0.000 1.051 89 V CB -0.981 30.828 31.823 -0.023 0.000 0.658 89 V HN -0.069 nan 8.190 nan 0.000 0.455 90 L N 2.060 123.267 121.223 -0.025 0.000 2.410 90 L HA 0.219 4.550 4.340 -0.014 0.000 0.273 90 L C 0.826 177.678 176.870 -0.031 0.000 1.152 90 L CA 0.202 55.031 54.840 -0.018 0.000 0.855 90 L CB 0.671 42.723 42.059 -0.011 0.000 1.129 90 L HN 0.365 nan 8.230 nan 0.000 0.463 91 T N -0.928 113.608 114.554 -0.029 0.000 2.900 91 T HA 0.104 4.446 4.350 -0.014 0.000 0.307 91 T C 1.434 176.083 174.700 -0.083 0.000 1.065 91 T CA -0.491 61.578 62.100 -0.052 0.000 1.105 91 T CB 1.333 70.178 68.868 -0.040 0.000 0.979 91 T HN 0.463 nan 8.240 nan 0.000 0.544 92 V N -0.198 119.622 119.914 -0.157 0.000 2.688 92 V HA -0.116 3.995 4.120 -0.014 0.000 0.256 92 V C 2.130 178.136 176.094 -0.147 0.000 1.084 92 V CA 1.658 63.771 62.300 -0.311 0.000 1.103 92 V CB -1.257 30.293 31.823 -0.454 0.000 0.688 92 V HN 0.936 nan 8.190 nan 0.000 0.480 93 E N 0.403 120.570 120.200 -0.055 0.000 2.158 93 E HA -0.095 4.247 4.350 -0.014 0.000 0.191 93 E C 2.257 178.894 176.600 0.061 0.000 0.982 93 E CA 1.086 57.489 56.400 0.004 0.000 0.823 93 E CB -0.158 29.507 29.700 -0.058 0.000 0.766 93 E HN 0.739 nan 8.360 nan 0.000 0.468 94 E N 0.887 121.118 120.200 0.052 0.000 2.110 94 E HA -0.186 4.155 4.350 -0.014 0.000 0.193 94 E C 1.679 178.416 176.600 0.229 0.000 0.988 94 E CA 0.953 57.422 56.400 0.114 0.000 0.804 94 E CB 0.027 29.783 29.700 0.094 0.000 0.745 94 E HN 0.142 nan 8.360 nan 0.000 0.458 95 K N -0.228 120.286 120.400 0.189 0.000 2.296 95 K HA -0.105 4.206 4.320 -0.014 0.000 0.200 95 K C 1.802 178.598 176.600 0.327 0.000 1.048 95 K CA 0.472 56.933 56.287 0.290 0.000 0.966 95 K CB -0.071 32.522 32.500 0.155 0.000 0.754 95 K HN 0.138 nan 8.250 nan 0.000 0.466 96 Y N 2.364 122.730 120.300 0.110 0.000 2.128 96 Y HA -0.172 4.369 4.550 -0.014 0.000 0.284 96 Y C -1.041 174.862 175.900 0.006 0.000 1.154 96 Y CA 1.514 59.671 58.100 0.094 0.000 1.149 96 Y CB -0.672 37.831 38.460 0.072 0.000 0.976 96 Y HN 0.047 nan 8.280 nan 0.000 0.505 97 P HA -0.143 nan 4.420 nan 0.000 0.217 97 P C 1.027 178.263 177.300 -0.108 0.000 1.151 97 P CA 1.751 64.829 63.100 -0.035 0.000 0.828 97 P CB -0.272 31.322 31.700 -0.176 0.000 0.788 98 Y N -1.181 119.177 120.300 0.096 0.000 2.224 98 Y HA -0.140 4.401 4.550 -0.014 0.000 0.289 98 Y C 2.506 178.437 175.900 0.051 0.000 1.146 98 Y CA 1.058 59.244 58.100 0.144 0.000 1.182 98 Y CB -1.120 37.475 38.460 0.225 0.000 0.983 98 Y HN -0.138 nan 8.280 nan 0.000 0.524 99 M N -0.942 118.757 119.600 0.164 0.000 2.117 99 M HA -0.173 4.299 4.480 -0.014 0.000 0.262 99 M C 2.225 178.420 176.300 -0.174 0.000 1.065 99 M CA 1.097 56.421 55.300 0.040 0.000 1.114 99 M CB -1.260 31.201 32.600 -0.231 0.000 1.361 99 M HN 0.149 nan 8.290 nan 0.000 0.408 100 V N 0.265 119.985 119.914 -0.324 0.000 2.295 100 V HA -0.262 3.850 4.120 -0.014 0.000 0.246 100 V C 2.383 178.413 176.094 -0.107 0.000 1.049 100 V CA 2.057 64.209 62.300 -0.247 0.000 1.024 100 V CB -0.773 30.962 31.823 -0.147 0.000 0.648 100 V HN 0.508 nan 8.190 nan 0.000 0.447 101 E N -0.969 119.177 120.200 -0.090 0.000 2.085 101 E HA -0.301 4.041 4.350 -0.014 0.000 0.194 101 E C 2.060 178.537 176.600 -0.205 0.000 0.994 101 E CA 1.912 58.254 56.400 -0.097 0.000 0.801 101 E CB -0.236 29.445 29.700 -0.031 0.000 0.743 101 E HN 0.672 nan 8.360 nan 0.000 0.453 102 W N 0.668 121.593 121.300 -0.625 0.000 2.333 102 W HA -0.225 4.428 4.660 -0.013 0.000 0.316 102 W C 1.715 177.986 176.519 -0.413 0.000 1.215 102 W CA 1.602 58.491 57.345 -0.759 0.000 1.278 102 W CB -1.119 27.960 29.460 -0.636 0.000 1.154 102 W HN 0.206 nan 8.180 nan 0.000 0.486 103 Y N 0.081 120.110 120.300 -0.452 0.000 2.274 103 Y HA -0.245 4.297 4.550 -0.015 0.000 0.290 103 Y C 2.682 178.175 175.900 -0.678 0.000 1.145 103 Y CA 1.921 59.583 58.100 -0.730 0.000 1.203 103 Y CB -0.758 37.343 38.460 -0.598 0.000 0.984 103 Y HN -0.188 nan 8.280 nan 0.000 0.533 104 T N -0.083 114.364 114.554 -0.179 0.000 2.777 104 T HA -0.157 4.184 4.350 -0.014 0.000 0.266 104 T C 1.685 176.349 174.700 -0.060 0.000 1.040 104 T CA 1.385 63.433 62.100 -0.086 0.000 1.141 104 T CB -0.153 68.706 68.868 -0.016 0.000 0.868 104 T HN 0.293 nan 8.240 nan 0.000 0.444 105 K N 1.125 121.492 120.400 -0.054 0.000 2.097 105 K HA 0.003 4.315 4.320 -0.014 0.000 0.205 105 K C 2.794 179.406 176.600 0.019 0.000 1.050 105 K CA 1.244 57.542 56.287 0.019 0.000 0.938 105 K CB -0.148 32.395 32.500 0.072 0.000 0.718 105 K HN 0.196 nan 8.250 nan 0.000 0.442 106 S N 0.638 116.291 115.700 -0.078 0.000 2.348 106 S HA -0.165 4.297 4.470 -0.014 0.000 0.221 106 S C 1.790 176.441 174.600 0.084 0.000 1.033 106 S CA 1.282 59.464 58.200 -0.030 0.000 1.010 106 S CB -0.535 62.506 63.200 -0.265 0.000 0.891 106 S HN 0.443 nan 8.310 nan 0.000 0.442 107 H N 0.656 119.724 119.070 -0.003 0.000 2.387 107 H HA -0.021 4.527 4.556 -0.013 0.000 0.299 107 H C 2.568 177.964 175.328 0.113 0.000 1.090 107 H CA 0.564 56.632 56.048 0.034 0.000 1.332 107 H CB -0.433 29.176 29.762 -0.255 0.000 1.386 107 H HN 0.467 nan 8.280 nan 0.000 0.516 108 G N 0.972 109.877 108.800 0.175 0.000 2.446 108 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.217 108 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.217 108 G C 1.637 176.605 174.900 0.114 0.000 1.168 108 G CA 0.826 46.004 45.100 0.130 0.000 0.771 108 G HN 0.235 nan 8.290 nan 0.000 0.551 109 L N -0.141 121.146 121.223 0.106 0.000 2.046 109 L HA 0.007 4.339 4.340 -0.014 0.000 0.208 109 L C 2.925 179.848 176.870 0.088 0.000 1.077 109 L CA 0.495 55.389 54.840 0.090 0.000 0.747 109 L CB -0.366 41.746 42.059 0.089 0.000 0.896 109 L HN 0.189 nan 8.230 nan 0.000 0.432 110 L N -1.110 120.182 121.223 0.115 0.000 2.046 110 L HA -0.189 4.143 4.340 -0.014 0.000 0.208 110 L C 2.527 179.451 176.870 0.090 0.000 1.077 110 L CA 0.786 55.686 54.840 0.100 0.000 0.747 110 L CB -0.526 41.621 42.059 0.146 0.000 0.896 110 L HN 0.055 nan 8.230 nan 0.000 0.432 111 V N -0.589 119.397 119.914 0.120 0.000 2.407 111 V HA -0.301 3.810 4.120 -0.014 0.000 0.248 111 V C 2.506 178.631 176.094 0.052 0.000 1.055 111 V CA 1.628 63.972 62.300 0.074 0.000 1.049 111 V CB -0.504 31.375 31.823 0.094 0.000 0.662 111 V HN 0.497 nan 8.190 nan 0.000 0.455 112 Q N -0.792 119.043 119.800 0.058 0.000 2.167 112 Q HA -0.201 4.131 4.340 -0.014 0.000 0.202 112 Q C 2.381 178.403 176.000 0.037 0.000 0.970 112 Q CA 1.053 56.883 55.803 0.045 0.000 0.855 112 Q CB -0.108 28.658 28.738 0.047 0.000 0.911 112 Q HN 0.614 nan 8.270 nan 0.000 0.438 113 Q N -0.481 119.341 119.800 0.037 0.000 2.224 113 Q HA -0.039 4.292 4.340 -0.014 0.000 0.203 113 Q C 0.631 176.646 176.000 0.026 0.000 0.970 113 Q CA 0.931 56.751 55.803 0.028 0.000 0.865 113 Q CB -0.022 28.731 28.738 0.025 0.000 0.922 113 Q HN 0.392 nan 8.270 nan 0.000 0.445 114 A N 0.418 123.256 122.820 0.029 0.000 2.839 114 A HA -0.168 4.144 4.320 -0.014 0.000 0.290 114 A C -0.211 177.398 177.584 0.042 0.000 1.436 114 A CA 0.043 52.099 52.037 0.033 0.000 0.731 114 A CB -2.257 16.760 19.000 0.029 0.000 1.068 114 A HN 0.314 nan 8.150 nan 0.000 0.457 115 L N 0.681 121.934 121.223 0.049 0.000 2.513 115 L HA 0.262 4.593 4.340 -0.014 0.000 0.272 115 L C -1.846 175.091 176.870 0.111 0.000 1.187 115 L CA -1.444 53.435 54.840 0.066 0.000 0.895 115 L CB 0.322 42.420 42.059 0.066 0.000 1.147 115 L HN 0.275 nan 8.230 nan 0.000 0.483 116 P HA 0.069 nan 4.420 nan 0.000 0.276 116 P C 0.199 177.468 177.300 -0.051 0.000 1.235 116 P CA -0.410 62.695 63.100 0.008 0.000 0.772 116 P CB 0.876 32.562 31.700 -0.023 0.000 0.871 117 K N 3.487 123.735 120.400 -0.253 0.000 2.103 117 K HA -0.211 4.100 4.320 -0.014 0.000 0.207 117 K C 1.718 178.149 176.600 -0.281 0.000 1.048 117 K CA 1.682 57.643 56.287 -0.544 0.000 0.930 117 K CB -0.480 31.297 32.500 -1.206 0.000 0.716 117 K HN 0.465 nan 8.250 nan 0.000 0.444 118 A N 1.548 124.245 122.820 -0.205 0.000 1.978 118 A HA -0.159 4.152 4.320 -0.014 0.000 0.220 118 A C 1.747 179.277 177.584 -0.091 0.000 1.170 118 A CA 1.493 53.450 52.037 -0.133 0.000 0.636 118 A CB -0.252 18.687 19.000 -0.102 0.000 0.810 118 A HN 0.227 nan 8.150 nan 0.000 0.448 119 K N -0.320 120.036 120.400 -0.073 0.000 2.365 119 K HA 0.150 4.462 4.320 -0.014 0.000 0.197 119 K C 1.672 178.246 176.600 -0.044 0.000 1.042 119 K CA 0.277 56.535 56.287 -0.048 0.000 0.987 119 K CB -0.332 32.149 32.500 -0.032 0.000 0.779 119 K HN 0.524 nan 8.250 nan 0.000 0.484 120 L N 1.265 122.458 121.223 -0.050 0.000 2.081 120 L HA -0.221 4.111 4.340 -0.014 0.000 0.212 120 L C 2.647 179.492 176.870 -0.042 0.000 1.080 120 L CA 1.463 56.280 54.840 -0.039 0.000 0.754 120 L CB -0.399 41.640 42.059 -0.034 0.000 0.893 120 L HN 0.181 nan 8.230 nan 0.000 0.433 121 K N 0.241 120.614 120.400 -0.045 0.000 2.147 121 K HA -0.193 4.119 4.320 -0.014 0.000 0.205 121 K C 1.843 178.421 176.600 -0.036 0.000 1.049 121 K CA 1.352 57.616 56.287 -0.040 0.000 0.936 121 K CB 0.085 32.562 32.500 -0.039 0.000 0.722 121 K HN 0.388 nan 8.250 nan 0.000 0.446 122 E N 0.535 120.714 120.200 -0.034 0.000 2.028 122 E HA -0.171 4.170 4.350 -0.014 0.000 0.191 122 E C 2.019 178.601 176.600 -0.030 0.000 0.988 122 E CA 1.026 57.408 56.400 -0.029 0.000 0.799 122 E CB -0.065 29.619 29.700 -0.027 0.000 0.755 122 E HN 0.225 nan 8.360 nan 0.000 0.447 123 I N 1.186 121.737 120.570 -0.032 0.000 2.151 123 I HA -0.237 3.925 4.170 -0.014 0.000 0.243 123 I C 2.493 178.588 176.117 -0.037 0.000 1.080 123 I CA 1.155 62.435 61.300 -0.033 0.000 1.339 123 I CB -1.278 36.701 38.000 -0.034 0.000 1.039 123 I HN -0.001 nan 8.210 nan 0.000 0.409 124 V N 1.325 121.215 119.914 -0.041 0.000 2.295 124 V HA -0.251 3.861 4.120 -0.014 0.000 0.246 124 V C 2.848 178.918 176.094 -0.041 0.000 1.049 124 V CA 1.720 63.993 62.300 -0.045 0.000 1.024 124 V CB -1.270 30.521 31.823 -0.053 0.000 0.648 124 V HN 0.473 nan 8.190 nan 0.000 0.447 125 A N 0.933 123.731 122.820 -0.036 0.000 1.917 125 A HA -0.267 4.045 4.320 -0.014 0.000 0.219 125 A C 2.053 179.620 177.584 -0.028 0.000 1.182 125 A CA 2.105 54.123 52.037 -0.031 0.000 0.633 125 A CB -0.459 18.526 19.000 -0.025 0.000 0.819 125 A HN 0.814 nan 8.150 nan 0.000 0.448 126 E N 0.397 120.581 120.200 -0.027 0.000 2.451 126 E HA 0.170 4.511 4.350 -0.014 0.000 0.194 126 E C 0.411 176.996 176.600 -0.025 0.000 1.027 126 E CA 0.296 56.682 56.400 -0.022 0.000 0.914 126 E CB -0.172 29.517 29.700 -0.019 0.000 1.054 126 E HN 0.552 nan 8.360 nan 0.000 0.461 127 S N 0.100 115.781 115.700 -0.032 0.000 2.681 127 S HA 0.155 4.617 4.470 -0.014 0.000 0.270 127 S C 0.444 175.021 174.600 -0.038 0.000 1.209 127 S CA -0.679 57.499 58.200 -0.036 0.000 0.988 127 S CB 1.277 64.453 63.200 -0.042 0.000 1.006 127 S HN 0.078 nan 8.310 nan 0.000 0.558 128 D N 0.362 120.738 120.400 -0.040 0.000 2.358 128 D HA 0.141 4.772 4.640 -0.014 0.000 0.224 128 D C 0.326 176.584 176.300 -0.070 0.000 1.123 128 D CA 0.027 54.002 54.000 -0.041 0.000 0.833 128 D CB 0.521 41.306 40.800 -0.026 0.000 0.946 128 D HN 0.311 nan 8.370 nan 0.000 0.505 129 V N 1.145 121.014 119.914 -0.075 0.000 2.843 129 V HA 0.135 4.246 4.120 -0.014 0.000 0.305 129 V C -0.132 175.876 176.094 -0.144 0.000 1.065 129 V CA 0.377 62.621 62.300 -0.093 0.000 1.116 129 V CB 1.018 32.806 31.823 -0.057 0.000 0.968 129 V HN 0.051 nan 8.190 nan 0.000 0.487 130 M N 6.729 126.217 119.600 -0.187 0.000 2.322 130 M HA 0.416 4.888 4.480 -0.014 0.000 0.286 130 M C -1.203 174.932 176.300 -0.275 0.000 1.111 130 M CA -0.384 54.761 55.300 -0.257 0.000 0.941 130 M CB 2.065 34.453 32.600 -0.355 0.000 1.671 130 M HN 0.428 nan 8.290 nan 0.000 0.470 131 L N 2.319 123.340 121.223 -0.337 0.000 2.418 131 L HA 0.408 4.739 4.340 -0.014 0.000 0.265 131 L C 0.670 177.424 176.870 -0.193 0.000 1.143 131 L CA -0.652 53.966 54.840 -0.370 0.000 0.809 131 L CB 0.712 42.361 42.059 -0.682 0.000 1.124 131 L HN 0.597 nan 8.230 nan 0.000 0.456 132 K N 1.167 121.482 120.400 -0.143 0.000 2.336 132 K HA 0.025 4.337 4.320 -0.014 0.000 0.262 132 K C -0.076 176.588 176.600 0.108 0.000 0.992 132 K CA -0.137 56.115 56.287 -0.058 0.000 0.927 132 K CB 0.421 32.833 32.500 -0.146 0.000 0.956 132 K HN 0.492 nan 8.250 nan 0.000 0.495 133 E N -0.152 120.102 120.200 0.091 0.000 2.414 133 E HA -0.003 4.339 4.350 -0.014 0.000 0.263 133 E C 0.589 177.257 176.600 0.113 0.000 1.000 133 E CA 0.899 57.372 56.400 0.121 0.000 0.914 133 E CB 0.215 29.970 29.700 0.091 0.000 0.948 133 E HN 0.730 nan 8.360 nan 0.000 0.444 134 G N 3.361 112.216 108.800 0.093 0.000 2.175 134 G HA2 -0.362 3.589 3.960 -0.014 0.000 0.244 134 G HA3 -0.362 3.589 3.960 -0.014 0.000 0.244 134 G C 0.446 175.409 174.900 0.105 0.000 0.982 134 G CA 0.528 45.666 45.100 0.063 0.000 0.641 134 G HN 0.765 nan 8.290 nan 0.000 0.527 135 Y N 0.498 120.884 120.300 0.144 0.000 2.224 135 Y HA 0.176 4.717 4.550 -0.015 0.000 0.289 135 Y C 2.180 178.335 175.900 0.424 0.000 1.146 135 Y CA 1.792 60.063 58.100 0.285 0.000 1.182 135 Y CB -0.523 38.097 38.460 0.267 0.000 0.983 135 Y HN 0.338 nan 8.280 nan 0.000 0.524 136 E N 1.063 120.978 120.200 -0.476 0.000 2.038 136 E HA -0.229 4.113 4.350 -0.014 0.000 0.195 136 E C 2.068 178.738 176.600 0.117 0.000 1.000 136 E CA 1.507 57.804 56.400 -0.171 0.000 0.803 136 E CB -0.470 29.047 29.700 -0.305 0.000 0.750 136 E HN 0.597 nan 8.360 nan 0.000 0.448 137 N N -0.470 118.277 118.700 0.079 0.000 2.120 137 N HA -0.177 4.555 4.740 -0.014 0.000 0.188 137 N C 1.720 177.342 175.510 0.186 0.000 1.024 137 N CA 0.892 54.013 53.050 0.119 0.000 0.852 137 N CB -0.132 38.410 38.487 0.091 0.000 1.003 137 N HN 0.075 nan 8.380 nan 0.000 0.424 138 F N 1.163 121.157 119.950 0.073 0.000 2.011 138 F HA -0.194 4.325 4.527 -0.014 0.000 0.296 138 F C 1.977 177.793 175.800 0.026 0.000 1.144 138 F CA 1.706 59.710 58.000 0.007 0.000 1.185 138 F CB -0.873 38.091 39.000 -0.059 0.000 0.961 138 F HN -0.049 nan 8.300 nan 0.000 0.485 139 F N 0.791 120.902 119.950 0.268 0.000 2.171 139 F HA -0.180 4.339 4.527 -0.014 0.000 0.300 139 F C 2.319 178.247 175.800 0.214 0.000 1.090 139 F CA 1.636 59.772 58.000 0.227 0.000 1.293 139 F CB -0.781 38.443 39.000 0.374 0.000 1.013 139 F HN 0.023 nan 8.300 nan 0.000 0.486 140 D N -0.086 120.524 120.400 0.350 0.000 2.123 140 D HA -0.112 4.519 4.640 -0.014 0.000 0.200 140 D C 2.215 178.561 176.300 0.078 0.000 0.976 140 D CA 0.923 55.022 54.000 0.166 0.000 0.831 140 D CB -0.251 40.636 40.800 0.144 0.000 0.974 140 D HN 0.102 nan 8.370 nan 0.000 0.469 141 K N 0.449 120.895 120.400 0.077 0.000 2.057 141 K HA -0.029 4.283 4.320 -0.014 0.000 0.207 141 K C 2.352 179.005 176.600 0.089 0.000 1.049 141 K CA 0.396 56.732 56.287 0.083 0.000 0.931 141 K CB -0.447 32.064 32.500 0.018 0.000 0.714 141 K HN 0.236 nan 8.250 nan 0.000 0.440 142 L N 0.993 122.197 121.223 -0.032 0.000 2.083 142 L HA -0.225 4.106 4.340 -0.014 0.000 0.209 142 L C 2.769 179.677 176.870 0.063 0.000 1.083 142 L CA 1.166 55.980 54.840 -0.042 0.000 0.752 142 L CB -0.422 41.512 42.059 -0.208 0.000 0.899 142 L HN 0.167 nan 8.230 nan 0.000 0.433 143 Q N 0.376 120.218 119.800 0.071 0.000 2.046 143 Q HA -0.229 4.102 4.340 -0.014 0.000 0.200 143 Q C 2.125 178.117 176.000 -0.013 0.000 0.975 143 Q CA 1.683 57.497 55.803 0.018 0.000 0.836 143 Q CB -0.235 28.386 28.738 -0.194 0.000 0.896 143 Q HN 0.421 nan 8.270 nan 0.000 0.428 144 Q N -0.899 118.894 119.800 -0.012 0.000 2.112 144 Q HA -0.203 4.128 4.340 -0.014 0.000 0.206 144 Q C 1.021 176.918 176.000 -0.170 0.000 0.987 144 Q CA 1.808 57.559 55.803 -0.087 0.000 0.858 144 Q CB -0.117 28.576 28.738 -0.075 0.000 0.905 144 Q HN 0.644 nan 8.270 nan 0.000 0.420 145 H N -1.123 117.935 119.070 -0.020 0.000 2.519 145 H HA 0.243 4.791 4.556 -0.014 0.000 0.289 145 H C -0.127 175.201 175.328 -0.001 0.000 1.040 145 H CA 0.122 56.164 56.048 -0.010 0.000 1.165 145 H CB 0.572 30.328 29.762 -0.010 0.000 1.462 145 H HN 0.032 nan 8.280 nan 0.000 0.555 146 S N 0.897 116.645 115.700 0.080 0.000 3.559 146 S HA -0.144 4.317 4.470 -0.014 0.000 0.369 146 S C 0.038 174.686 174.600 0.082 0.000 0.987 146 S CA 0.108 58.348 58.200 0.067 0.000 1.187 146 S CB -1.471 61.754 63.200 0.041 0.000 0.914 146 S HN 0.324 nan 8.310 nan 0.000 0.480 147 I N 1.759 122.382 120.570 0.090 0.000 2.379 147 I HA 0.265 4.426 4.170 -0.014 0.000 0.290 147 I C -1.939 174.243 176.117 0.108 0.000 1.063 147 I CA -2.762 58.584 61.300 0.078 0.000 1.351 147 I CB -0.275 37.748 38.000 0.039 0.000 1.410 147 I HN -0.056 nan 8.210 nan 0.000 0.505 148 P HA 0.093 nan 4.420 nan 0.000 0.267 148 P C -0.518 176.937 177.300 0.258 0.000 1.205 148 P CA 0.052 63.272 63.100 0.201 0.000 0.765 148 P CB 0.632 32.437 31.700 0.175 0.000 0.828 149 V N 5.090 125.186 119.914 0.303 0.000 2.444 149 V HA 0.351 4.463 4.120 -0.014 0.000 0.294 149 V C -0.560 175.753 176.094 0.365 0.000 1.022 149 V CA -0.399 62.089 62.300 0.313 0.000 0.850 149 V CB 1.077 33.059 31.823 0.265 0.000 0.992 149 V HN 0.386 nan 8.190 nan 0.000 0.426 150 F N 6.461 126.535 119.950 0.207 0.000 2.325 150 F HA 0.603 5.121 4.527 -0.015 0.000 0.369 150 F C -0.013 175.891 175.800 0.173 0.000 1.095 150 F CA -0.614 57.430 58.000 0.073 0.000 1.082 150 F CB 0.636 39.665 39.000 0.048 0.000 1.289 150 F HN 0.355 nan 8.300 nan 0.000 0.462 151 I N 6.623 127.142 120.570 -0.085 0.000 2.352 151 I HA 0.150 4.312 4.170 -0.014 0.000 0.290 151 I C -0.960 175.108 176.117 -0.082 0.000 1.036 151 I CA -0.394 60.930 61.300 0.039 0.000 1.336 151 I CB 0.702 38.757 38.000 0.090 0.000 1.407 151 I HN 0.411 nan 8.210 nan 0.000 0.497 152 F N 7.056 126.965 119.950 -0.067 0.000 2.513 152 F HA 0.482 5.002 4.527 -0.013 0.000 0.358 152 F C -0.359 175.473 175.800 0.053 0.000 1.118 152 F CA -1.008 56.967 58.000 -0.041 0.000 1.037 152 F CB 1.319 40.429 39.000 0.183 0.000 1.276 152 F HN 0.320 nan 8.300 nan 0.000 0.446 153 S N 3.520 119.343 115.700 0.205 0.000 2.526 153 S HA 0.760 5.222 4.470 -0.014 0.000 0.293 153 S C 0.300 174.912 174.600 0.020 0.000 1.092 153 S CA -0.001 58.236 58.200 0.060 0.000 0.980 153 S CB 1.643 64.876 63.200 0.054 0.000 1.048 153 S HN 0.780 nan 8.310 nan 0.000 0.483 154 A N 3.591 126.403 122.820 -0.013 0.000 2.307 154 A HA 0.493 4.804 4.320 -0.014 0.000 0.218 154 A C 1.124 178.763 177.584 0.093 0.000 1.228 154 A CA 0.443 52.500 52.037 0.033 0.000 0.857 154 A CB -0.809 18.202 19.000 0.019 0.000 0.897 154 A HN 0.892 nan 8.150 nan 0.000 0.495 155 G N -0.131 108.691 108.800 0.037 0.000 2.873 155 G HA2 0.451 4.403 3.960 -0.014 0.000 0.170 155 G HA3 0.451 4.403 3.960 -0.014 0.000 0.170 155 G C -0.021 174.884 174.900 0.009 0.000 1.608 155 G CA -0.434 44.680 45.100 0.024 0.000 1.084 155 G HN 0.250 nan 8.290 nan 0.000 0.563 156 I N 0.737 121.276 120.570 -0.052 0.000 2.389 156 I HA 0.293 4.454 4.170 -0.014 0.000 0.288 156 I C 1.508 177.416 176.117 -0.349 0.000 0.999 156 I CA -0.529 60.709 61.300 -0.102 0.000 1.129 156 I CB 2.046 40.041 38.000 -0.009 0.000 1.288 156 I HN 0.577 nan 8.210 nan 0.000 0.444 157 G N 3.870 112.253 108.800 -0.695 0.000 2.418 157 G HA2 -0.217 3.735 3.960 -0.014 0.000 0.217 157 G HA3 -0.217 3.735 3.960 -0.014 0.000 0.217 157 G C 0.843 175.302 174.900 -0.735 0.000 1.158 157 G CA 0.874 45.190 45.100 -1.306 0.000 0.771 157 G HN 0.671 nan 8.290 nan 0.000 0.545 158 D N 0.039 120.189 120.400 -0.416 0.000 2.144 158 D HA -0.067 4.564 4.640 -0.014 0.000 0.199 158 D C 2.618 178.849 176.300 -0.115 0.000 0.984 158 D CA 0.820 54.776 54.000 -0.074 0.000 0.834 158 D CB -0.118 40.721 40.800 0.065 0.000 0.955 158 D HN 0.247 nan 8.370 nan 0.000 0.465 159 V N 0.830 120.645 119.914 -0.166 0.000 2.244 159 V HA -0.201 3.910 4.120 -0.014 0.000 0.244 159 V C 2.382 178.328 176.094 -0.247 0.000 1.042 159 V CA 1.216 63.421 62.300 -0.158 0.000 1.006 159 V CB -0.679 31.066 31.823 -0.130 0.000 0.641 159 V HN 0.239 nan 8.190 nan 0.000 0.446 160 L N 0.010 120.996 121.223 -0.396 0.000 2.010 160 L HA -0.332 3.999 4.340 -0.014 0.000 0.219 160 L C 2.703 179.236 176.870 -0.562 0.000 1.077 160 L CA 2.286 56.703 54.840 -0.705 0.000 0.773 160 L CB -0.441 41.111 42.059 -0.845 0.000 0.892 160 L HN 0.432 nan 8.230 nan 0.000 0.436 161 E N -0.653 119.315 120.200 -0.386 0.000 2.097 161 E HA -0.318 4.024 4.350 -0.014 0.000 0.196 161 E C 2.045 178.553 176.600 -0.154 0.000 1.000 161 E CA 1.622 57.858 56.400 -0.274 0.000 0.804 161 E CB -0.072 29.643 29.700 0.025 0.000 0.740 161 E HN 0.485 nan 8.360 nan 0.000 0.454 162 E N 0.302 120.431 120.200 -0.117 0.000 2.204 162 E HA -0.112 4.230 4.350 -0.014 0.000 0.194 162 E C 1.894 178.434 176.600 -0.101 0.000 0.989 162 E CA 0.443 56.798 56.400 -0.074 0.000 0.824 162 E CB 0.142 29.805 29.700 -0.062 0.000 0.756 162 E HN 0.018 nan 8.360 nan 0.000 0.477 163 V N 1.439 121.262 119.914 -0.151 0.000 2.307 163 V HA -0.239 3.872 4.120 -0.014 0.000 0.245 163 V C 2.380 178.390 176.094 -0.140 0.000 1.045 163 V CA 1.920 64.150 62.300 -0.116 0.000 1.024 163 V CB -0.679 31.118 31.823 -0.044 0.000 0.651 163 V HN 0.501 nan 8.190 nan 0.000 0.449 164 I N -1.291 119.151 120.570 -0.213 0.000 2.617 164 I HA -0.096 4.065 4.170 -0.014 0.000 0.256 164 I C 2.557 178.563 176.117 -0.185 0.000 1.167 164 I CA 1.442 62.579 61.300 -0.272 0.000 1.469 164 I CB -0.504 37.232 38.000 -0.441 0.000 1.098 164 I HN 0.134 nan 8.210 nan 0.000 0.436 165 R N 1.344 121.794 120.500 -0.084 0.000 2.061 165 R HA -0.147 4.185 4.340 -0.014 0.000 0.230 165 R C 2.391 178.679 176.300 -0.020 0.000 1.140 165 R CA 1.948 58.060 56.100 0.020 0.000 0.940 165 R CB -0.276 30.076 30.300 0.086 0.000 0.839 165 R HN 0.475 nan 8.270 nan 0.000 0.429 166 Q N -0.566 119.213 119.800 -0.035 0.000 2.226 166 Q HA -0.097 4.234 4.340 -0.014 0.000 0.204 166 Q C 1.777 177.764 176.000 -0.022 0.000 0.975 166 Q CA 1.346 57.133 55.803 -0.028 0.000 0.866 166 Q CB 0.042 28.758 28.738 -0.036 0.000 0.915 166 Q HN 0.430 nan 8.270 nan 0.000 0.440 167 A N -0.032 122.759 122.820 -0.048 0.000 2.169 167 A HA 0.253 4.565 4.320 -0.014 0.000 0.212 167 A C 1.528 179.153 177.584 0.068 0.000 1.153 167 A CA 0.798 52.833 52.037 -0.002 0.000 0.756 167 A CB -0.205 18.711 19.000 -0.140 0.000 0.813 167 A HN 0.443 nan 8.150 nan 0.000 0.471 168 G N -1.410 107.386 108.800 -0.006 0.000 2.137 168 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.237 168 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.237 168 G C 0.625 175.446 174.900 -0.132 0.000 1.002 168 G CA 0.753 45.847 45.100 -0.009 0.000 0.702 168 G HN 1.678 nan 8.290 nan 0.000 0.515 169 V N -3.877 115.865 119.914 -0.288 0.000 3.166 169 V HA 0.496 4.608 4.120 -0.014 0.000 0.332 169 V C 0.598 176.279 176.094 -0.687 0.000 1.434 169 V CA -0.689 61.232 62.300 -0.632 0.000 1.121 169 V CB -0.039 31.481 31.823 -0.505 0.000 1.062 169 V HN 0.418 nan 8.190 nan 0.000 0.489 170 Y N 3.915 123.899 120.300 -0.527 0.000 2.667 170 Y HA 0.438 4.983 4.550 -0.007 0.000 0.340 170 Y C 0.763 176.551 175.900 -0.186 0.000 1.303 170 Y CA -1.338 56.585 58.100 -0.294 0.000 1.769 170 Y CB -1.262 37.094 38.460 -0.173 0.000 1.804 170 Y HN 0.437 nan 8.280 nan 0.000 0.451 171 H N 3.500 122.723 119.070 0.255 0.000 2.597 171 H HA 0.140 4.686 4.556 -0.016 0.000 0.370 171 H C -1.402 174.007 175.328 0.135 0.000 1.281 171 H CA -2.094 54.050 56.048 0.159 0.000 1.422 171 H CB 0.254 30.123 29.762 0.178 0.000 1.524 171 H HN 0.196 nan 8.280 nan 0.000 0.607 172 P HA -0.125 nan 4.420 nan 0.000 0.222 172 P C 1.041 178.434 177.300 0.155 0.000 1.147 172 P CA 1.058 64.225 63.100 0.112 0.000 0.790 172 P CB 0.219 31.960 31.700 0.069 0.000 0.780 173 N N -0.518 118.305 118.700 0.205 0.000 2.515 173 N HA -0.038 4.694 4.740 -0.014 0.000 0.185 173 N C -0.049 175.621 175.510 0.267 0.000 1.109 173 N CA 0.446 53.621 53.050 0.209 0.000 0.903 173 N CB -0.686 37.916 38.487 0.191 0.000 0.969 173 N HN -0.007 nan 8.380 nan 0.000 0.450 174 V N 1.063 121.166 119.914 0.315 0.000 2.383 174 V HA 0.205 4.317 4.120 -0.014 0.000 0.275 174 V C 0.104 176.384 176.094 0.309 0.000 1.036 174 V CA -0.790 61.720 62.300 0.350 0.000 0.889 174 V CB 0.964 33.044 31.823 0.427 0.000 0.985 174 V HN 0.111 nan 8.190 nan 0.000 0.459 175 K N 4.563 125.076 120.400 0.187 0.000 2.206 175 K HA 0.638 4.950 4.320 -0.014 0.000 0.264 175 K C -1.151 175.372 176.600 -0.128 0.000 0.967 175 K CA -0.376 55.931 56.287 0.033 0.000 0.844 175 K CB 1.738 34.180 32.500 -0.097 0.000 1.099 175 K HN 0.406 nan 8.250 nan 0.000 0.441 176 V N 4.656 124.525 119.914 -0.075 0.000 2.384 176 V HA 0.475 4.587 4.120 -0.014 0.000 0.287 176 V C -0.795 175.256 176.094 -0.071 0.000 1.020 176 V CA -0.975 61.272 62.300 -0.089 0.000 0.850 176 V CB 1.601 33.448 31.823 0.042 0.000 0.987 176 V HN 0.510 nan 8.190 nan 0.000 0.436 177 V N 4.180 123.975 119.914 -0.197 0.000 2.376 177 V HA 0.753 4.865 4.120 -0.014 0.000 0.287 177 V C -0.009 176.168 176.094 0.139 0.000 1.015 177 V CA 0.192 62.459 62.300 -0.055 0.000 0.834 177 V CB 1.520 33.115 31.823 -0.380 0.000 1.001 177 V HN 0.991 nan 8.190 nan 0.000 0.428 178 S N 3.889 119.730 115.700 0.234 0.000 2.800 178 S HA 0.447 4.908 4.470 -0.014 0.000 0.293 178 S C -1.300 173.366 174.600 0.109 0.000 1.209 178 S CA -0.799 57.450 58.200 0.081 0.000 0.884 178 S CB 1.648 64.747 63.200 -0.168 0.000 1.244 178 S HN 0.648 nan 8.310 nan 0.000 0.540 179 N N 1.807 120.517 118.700 0.018 0.000 2.415 179 N HA 0.302 5.033 4.740 -0.014 0.000 0.250 179 N C -1.338 174.220 175.510 0.080 0.000 1.127 179 N CA 0.289 53.413 53.050 0.123 0.000 0.945 179 N CB -0.316 38.226 38.487 0.091 0.000 1.196 179 N HN 0.329 nan 8.380 nan 0.000 0.499 180 F N 1.250 121.272 119.950 0.120 0.000 2.379 180 F HA 0.361 4.881 4.527 -0.012 0.000 0.332 180 F C 1.338 177.028 175.800 -0.183 0.000 1.096 180 F CA -0.657 57.345 58.000 0.004 0.000 1.105 180 F CB 0.865 39.859 39.000 -0.010 0.000 1.189 180 F HN 0.102 nan 8.300 nan 0.000 0.515 181 M N 1.769 121.218 119.600 -0.253 0.000 2.241 181 M HA 0.138 4.610 4.480 -0.014 0.000 0.335 181 M C -0.868 175.023 176.300 -0.682 0.000 1.122 181 M CA 0.120 54.891 55.300 -0.881 0.000 1.164 181 M CB 0.523 32.505 32.600 -1.030 0.000 1.459 181 M HN 0.427 nan 8.290 nan 0.000 0.461 182 D N 1.684 121.566 120.400 -0.863 0.000 2.481 182 D HA 0.462 5.094 4.640 -0.014 0.000 0.246 182 D C -1.665 174.279 176.300 -0.592 0.000 1.109 182 D CA -0.131 53.578 54.000 -0.485 0.000 0.845 182 D CB 0.687 41.336 40.800 -0.251 0.000 1.160 182 D HN 0.196 nan 8.370 nan 0.000 0.534 183 F N 1.812 121.704 119.950 -0.097 0.000 2.470 183 F HA 0.313 4.831 4.527 -0.013 0.000 0.329 183 F C 1.014 176.783 175.800 -0.051 0.000 1.072 183 F CA -0.965 56.987 58.000 -0.079 0.000 0.989 183 F CB 1.009 39.964 39.000 -0.074 0.000 1.193 183 F HN 0.245 nan 8.300 nan 0.000 0.481 184 D N 0.304 120.794 120.400 0.150 0.000 2.440 184 D HA 0.019 4.651 4.640 -0.014 0.000 0.269 184 D C 1.077 177.418 176.300 0.068 0.000 1.249 184 D CA -0.288 53.758 54.000 0.076 0.000 1.055 184 D CB 0.092 40.922 40.800 0.049 0.000 1.104 184 D HN 0.650 nan 8.370 nan 0.000 0.561 185 E N -0.667 119.555 120.200 0.037 0.000 2.265 185 E HA -0.158 4.183 4.350 -0.014 0.000 0.196 185 E C 0.980 177.588 176.600 0.012 0.000 0.996 185 E CA 1.157 57.569 56.400 0.021 0.000 0.832 185 E CB -0.753 28.955 29.700 0.012 0.000 0.756 185 E HN 0.473 nan 8.360 nan 0.000 0.491 186 T N 0.072 114.637 114.554 0.019 0.000 3.100 186 T HA 0.239 4.580 4.350 -0.014 0.000 0.253 186 T C 1.161 175.859 174.700 -0.004 0.000 1.118 186 T CA 0.763 62.868 62.100 0.007 0.000 1.058 186 T CB 0.030 68.906 68.868 0.014 0.000 0.953 186 T HN 0.496 nan 8.240 nan 0.000 0.515 187 G N 1.311 110.116 108.800 0.009 0.000 2.137 187 G HA2 -0.214 3.737 3.960 -0.014 0.000 0.237 187 G HA3 -0.214 3.737 3.960 -0.014 0.000 0.237 187 G C 0.018 174.944 174.900 0.043 0.000 1.002 187 G CA -0.082 44.988 45.100 -0.051 0.000 0.702 187 G HN 0.517 nan 8.290 nan 0.000 0.515 188 V N 1.067 121.070 119.914 0.149 0.000 2.459 188 V HA 0.609 4.720 4.120 -0.014 0.000 0.295 188 V C 0.727 176.952 176.094 0.218 0.000 1.029 188 V CA -1.013 61.392 62.300 0.175 0.000 0.874 188 V CB 1.685 33.554 31.823 0.078 0.000 0.985 188 V HN 0.485 nan 8.190 nan 0.000 0.438 189 L N 5.930 127.266 121.223 0.190 0.000 2.559 189 L HA 0.135 4.466 4.340 -0.014 0.000 0.274 189 L C 1.227 178.021 176.870 -0.127 0.000 1.205 189 L CA 0.795 55.548 54.840 -0.145 0.000 0.907 189 L CB 0.207 42.128 42.059 -0.230 0.000 1.153 189 L HN 0.854 nan 8.230 nan 0.000 0.490 190 K N 3.371 123.660 120.400 -0.185 0.000 2.380 190 K HA 0.596 4.908 4.320 -0.014 0.000 0.198 190 K C 0.488 177.038 176.600 -0.083 0.000 1.070 190 K CA 0.232 56.466 56.287 -0.090 0.000 1.040 190 K CB 0.529 33.001 32.500 -0.047 0.000 0.903 190 K HN 0.713 nan 8.250 nan 0.000 0.549 191 G N 0.246 108.933 108.800 -0.188 0.000 2.336 191 G HA2 0.312 4.263 3.960 -0.014 0.000 0.286 191 G HA3 0.312 4.263 3.960 -0.014 0.000 0.286 191 G C -1.996 172.751 174.900 -0.256 0.000 1.269 191 G CA -1.014 44.056 45.100 -0.049 0.000 0.873 191 G HN 0.013 nan 8.290 nan 0.000 0.494 192 F N 0.828 120.695 119.950 -0.139 0.000 2.561 192 F HA 0.654 5.173 4.527 -0.013 0.000 0.321 192 F C 0.646 176.411 175.800 -0.058 0.000 1.065 192 F CA -0.715 57.198 58.000 -0.146 0.000 0.934 192 F CB 2.435 41.316 39.000 -0.198 0.000 1.215 192 F HN 0.260 nan 8.300 nan 0.000 0.471 193 K N 1.098 121.575 120.400 0.128 0.000 2.118 193 K HA 0.608 4.920 4.320 -0.014 0.000 0.264 193 K C 0.521 177.196 176.600 0.125 0.000 1.000 193 K CA 0.012 56.357 56.287 0.096 0.000 0.929 193 K CB 0.927 33.471 32.500 0.073 0.000 1.021 193 K HN 0.866 nan 8.250 nan 0.000 0.463 194 G N 1.677 110.529 108.800 0.087 0.000 2.641 194 G HA2 -0.305 3.647 3.960 -0.014 0.000 0.254 194 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.254 194 G C -0.881 174.073 174.900 0.090 0.000 1.315 194 G CA -0.397 44.752 45.100 0.083 0.000 0.907 194 G HN 0.644 nan 8.290 nan 0.000 0.572 195 E N -0.532 119.718 120.200 0.084 0.000 2.197 195 E HA 0.464 4.805 4.350 -0.014 0.000 0.281 195 E C 0.395 177.038 176.600 0.072 0.000 0.995 195 E CA -0.875 55.571 56.400 0.077 0.000 0.808 195 E CB 1.641 31.383 29.700 0.070 0.000 1.093 195 E HN 0.628 nan 8.360 nan 0.000 0.394 196 L N 4.408 125.663 121.223 0.054 0.000 2.578 196 L HA 0.033 4.364 4.340 -0.014 0.000 0.279 196 L C -0.861 175.971 176.870 -0.063 0.000 1.227 196 L CA 0.930 55.780 54.840 0.017 0.000 0.900 196 L CB 0.104 42.164 42.059 0.002 0.000 1.144 196 L HN 0.475 nan 8.230 nan 0.000 0.496 197 I N 6.241 126.780 120.570 -0.052 0.000 2.307 197 I HA 0.301 4.462 4.170 -0.014 0.000 0.289 197 I C -0.217 175.738 176.117 -0.270 0.000 1.021 197 I CA -0.534 60.692 61.300 -0.123 0.000 1.224 197 I CB 0.388 38.426 38.000 0.063 0.000 1.376 197 I HN 0.812 nan 8.210 nan 0.000 0.470 198 H N 3.582 122.400 119.070 -0.419 0.000 2.896 198 H HA 0.367 4.914 4.556 -0.014 0.000 0.318 198 H C 0.484 175.541 175.328 -0.452 0.000 1.409 198 H CA -0.964 54.626 56.048 -0.765 0.000 1.328 198 H CB 0.787 29.729 29.762 -1.367 0.000 1.940 198 H HN 0.090 nan 8.280 nan 0.000 0.665 199 V N -0.445 119.349 119.914 -0.201 0.000 2.594 199 V HA -0.132 3.980 4.120 -0.014 0.000 0.253 199 V C 0.424 176.393 176.094 -0.208 0.000 1.069 199 V CA 1.772 63.890 62.300 -0.303 0.000 1.082 199 V CB -0.903 30.609 31.823 -0.519 0.000 0.680 199 V HN 0.640 nan 8.190 nan 0.000 0.469 200 F N 0.856 120.929 119.950 0.206 0.000 2.678 200 F HA 0.341 4.860 4.527 -0.014 0.000 0.305 200 F C 1.268 177.171 175.800 0.171 0.000 1.090 200 F CA -0.220 57.889 58.000 0.183 0.000 1.272 200 F CB -0.234 38.906 39.000 0.234 0.000 1.060 200 F HN 0.475 nan 8.300 nan 0.000 0.576 201 N N -0.277 118.460 118.700 0.062 0.000 2.416 201 N HA 0.045 4.777 4.740 -0.014 0.000 0.267 201 N C 0.638 176.172 175.510 0.040 0.000 1.294 201 N CA -0.057 53.030 53.050 0.062 0.000 0.891 201 N CB -0.221 38.182 38.487 -0.141 0.000 1.238 201 N HN 0.111 nan 8.380 nan 0.000 0.508 202 K N -0.393 120.031 120.400 0.040 0.000 2.365 202 K HA -0.122 4.189 4.320 -0.014 0.000 0.199 202 K C 1.254 178.035 176.600 0.301 0.000 1.045 202 K CA 0.590 56.911 56.287 0.056 0.000 0.962 202 K CB -0.141 32.206 32.500 -0.256 0.000 0.759 202 K HN 0.370 nan 8.250 nan 0.000 0.469 203 H N 1.882 121.046 119.070 0.156 0.000 2.352 203 H HA -0.138 4.410 4.556 -0.013 0.000 0.299 203 H C 1.452 176.869 175.328 0.148 0.000 1.097 203 H CA 1.960 58.092 56.048 0.140 0.000 1.311 203 H CB 0.147 29.962 29.762 0.088 0.000 1.377 203 H HN 0.137 nan 8.280 nan 0.000 0.504 204 D N -0.523 119.951 120.400 0.123 0.000 2.097 204 D HA -0.095 4.537 4.640 -0.014 0.000 0.197 204 D C 2.403 178.744 176.300 0.069 0.000 0.984 204 D CA 1.403 55.436 54.000 0.055 0.000 0.826 204 D CB -0.799 40.077 40.800 0.128 0.000 0.973 204 D HN 0.612 nan 8.370 nan 0.000 0.460 205 G N 0.932 109.858 108.800 0.209 0.000 2.422 205 G HA2 -0.173 3.778 3.960 -0.014 0.000 0.218 205 G HA3 -0.173 3.778 3.960 -0.014 0.000 0.218 205 G C 1.727 176.661 174.900 0.057 0.000 1.146 205 G CA 1.169 46.401 45.100 0.221 0.000 0.769 205 G HN 0.376 nan 8.290 nan 0.000 0.547 206 A N 0.399 123.300 122.820 0.134 0.000 1.902 206 A HA 0.085 4.396 4.320 -0.014 0.000 0.217 206 A C 2.300 179.871 177.584 -0.021 0.000 1.181 206 A CA 1.369 53.428 52.037 0.037 0.000 0.623 206 A CB -0.368 18.669 19.000 0.061 0.000 0.818 206 A HN 0.291 nan 8.150 nan 0.000 0.443 207 L N -0.638 120.525 121.223 -0.100 0.000 2.217 207 L HA 0.010 4.341 4.340 -0.014 0.000 0.211 207 L C 2.447 179.315 176.870 -0.002 0.000 1.107 207 L CA 1.721 56.509 54.840 -0.087 0.000 0.783 207 L CB -0.662 41.295 42.059 -0.170 0.000 0.919 207 L HN 0.462 nan 8.230 nan 0.000 0.442 208 R N -0.195 120.313 120.500 0.013 0.000 2.189 208 R HA -0.044 4.287 4.340 -0.014 0.000 0.223 208 R C 0.837 177.168 176.300 0.052 0.000 1.092 208 R CA 0.896 57.015 56.100 0.033 0.000 0.989 208 R CB -0.013 30.309 30.300 0.037 0.000 0.876 208 R HN 0.437 nan 8.270 nan 0.000 0.457 209 N N 0.057 118.808 118.700 0.085 0.000 2.320 209 N HA 0.010 4.741 4.740 -0.014 0.000 0.237 209 N C 0.069 175.690 175.510 0.185 0.000 1.129 209 N CA 0.047 53.156 53.050 0.097 0.000 0.854 209 N CB 1.031 39.560 38.487 0.070 0.000 1.083 209 N HN 0.125 nan 8.380 nan 0.000 0.504 210 T N 0.954 115.617 114.554 0.182 0.000 2.778 210 T HA -0.190 4.151 4.350 -0.014 0.000 0.269 210 T C 1.735 176.513 174.700 0.130 0.000 1.050 210 T CA 1.195 63.409 62.100 0.190 0.000 1.137 210 T CB 0.067 68.990 68.868 0.091 0.000 0.860 210 T HN 0.435 nan 8.240 nan 0.000 0.468 211 E N -0.351 119.897 120.200 0.080 0.000 2.085 211 E HA -0.198 4.144 4.350 -0.014 0.000 0.194 211 E C 1.937 178.553 176.600 0.027 0.000 0.994 211 E CA 1.140 57.568 56.400 0.046 0.000 0.801 211 E CB -0.203 29.520 29.700 0.038 0.000 0.743 211 E HN 0.699 nan 8.360 nan 0.000 0.453 212 Y N -0.109 120.104 120.300 -0.146 0.000 2.133 212 Y HA -0.223 4.318 4.550 -0.016 0.000 0.287 212 Y C 1.754 177.476 175.900 -0.297 0.000 1.134 212 Y CA 1.966 59.902 58.100 -0.275 0.000 1.133 212 Y CB -0.428 37.755 38.460 -0.462 0.000 0.987 212 Y HN 0.024 nan 8.280 nan 0.000 0.502 213 F N 0.591 120.535 119.950 -0.010 0.000 2.293 213 F HA -0.139 4.382 4.527 -0.011 0.000 0.300 213 F C 2.037 177.760 175.800 -0.128 0.000 1.086 213 F CA 1.167 59.093 58.000 -0.124 0.000 1.375 213 F CB -0.833 38.127 39.000 -0.067 0.000 1.045 213 F HN 0.111 nan 8.300 nan 0.000 0.516 214 N N 0.212 118.954 118.700 0.071 0.000 2.289 214 N HA -0.152 4.580 4.740 -0.014 0.000 0.184 214 N C 1.545 177.034 175.510 -0.035 0.000 1.016 214 N CA 0.899 53.961 53.050 0.020 0.000 0.872 214 N CB -0.398 38.101 38.487 0.021 0.000 0.973 214 N HN 0.410 nan 8.380 nan 0.000 0.433 215 Q N -0.386 119.356 119.800 -0.097 0.000 2.432 215 Q HA 0.178 4.510 4.340 -0.014 0.000 0.205 215 Q C 0.453 176.372 176.000 -0.134 0.000 0.945 215 Q CA 0.464 56.196 55.803 -0.119 0.000 0.924 215 Q CB 0.315 28.962 28.738 -0.150 0.000 1.016 215 Q HN 0.315 nan 8.270 nan 0.000 0.503 216 L N 0.039 121.175 121.223 -0.145 0.000 3.094 216 L HA 0.219 4.551 4.340 -0.014 0.000 0.254 216 L C 1.013 177.867 176.870 -0.026 0.000 1.298 216 L CA -0.173 54.607 54.840 -0.101 0.000 1.050 216 L CB 0.175 42.145 42.059 -0.149 0.000 1.420 216 L HN 0.028 nan 8.230 nan 0.000 0.548 217 K N 0.319 120.706 120.400 -0.021 0.000 2.113 217 K HA -0.174 4.137 4.320 -0.014 0.000 0.208 217 K C 0.986 177.584 176.600 -0.004 0.000 1.047 217 K CA 1.450 57.733 56.287 -0.006 0.000 0.928 217 K CB 0.105 32.600 32.500 -0.009 0.000 0.716 217 K HN 0.370 nan 8.250 nan 0.000 0.446 218 D N 0.864 121.260 120.400 -0.006 0.000 2.224 218 D HA -0.073 4.558 4.640 -0.014 0.000 0.205 218 D C 0.077 176.383 176.300 0.010 0.000 0.965 218 D CA 0.779 54.780 54.000 0.000 0.000 0.852 218 D CB -0.323 40.477 40.800 -0.001 0.000 0.947 218 D HN 0.177 nan 8.370 nan 0.000 0.494 219 N N 0.363 119.071 118.700 0.013 0.000 2.819 219 N HA 0.021 4.752 4.740 -0.014 0.000 0.284 219 N C 0.580 176.112 175.510 0.037 0.000 1.196 219 N CA -0.088 52.980 53.050 0.031 0.000 1.114 219 N CB 0.385 38.894 38.487 0.037 0.000 1.437 219 N HN -0.074 nan 8.380 nan 0.000 0.518 220 S N -0.833 114.885 115.700 0.030 0.000 2.575 220 S HA 0.158 4.620 4.470 -0.014 0.000 0.215 220 S C 0.361 174.985 174.600 0.039 0.000 0.966 220 S CA -0.414 57.798 58.200 0.019 0.000 0.911 220 S CB 0.056 63.254 63.200 -0.003 0.000 0.780 220 S HN 0.214 nan 8.310 nan 0.000 0.514 221 N N 1.599 120.340 118.700 0.069 0.000 2.408 221 N HA 0.624 5.356 4.740 -0.014 0.000 0.280 221 N C -1.455 174.110 175.510 0.091 0.000 1.002 221 N CA -0.383 52.727 53.050 0.100 0.000 0.907 221 N CB 1.352 39.905 38.487 0.109 0.000 1.161 221 N HN 0.176 nan 8.380 nan 0.000 0.488 222 I N 2.221 122.850 120.570 0.098 0.000 2.545 222 I HA 0.464 4.625 4.170 -0.014 0.000 0.292 222 I C -0.217 175.967 176.117 0.113 0.000 1.040 222 I CA -0.377 60.985 61.300 0.105 0.000 1.068 222 I CB 1.841 39.894 38.000 0.088 0.000 1.251 222 I HN 0.322 nan 8.210 nan 0.000 0.424 223 I N 6.143 126.792 120.570 0.131 0.000 2.378 223 I HA 0.466 4.628 4.170 -0.014 0.000 0.291 223 I C -0.809 175.419 176.117 0.184 0.000 0.992 223 I CA -0.672 60.715 61.300 0.145 0.000 1.154 223 I CB 1.672 39.760 38.000 0.147 0.000 1.315 223 I HN 0.389 nan 8.210 nan 0.000 0.448 224 L N 7.838 129.171 121.223 0.184 0.000 2.313 224 L HA 0.626 4.957 4.340 -0.014 0.000 0.283 224 L C -1.422 175.596 176.870 0.247 0.000 1.013 224 L CA -0.490 54.481 54.840 0.218 0.000 0.816 224 L CB 1.112 43.281 42.059 0.183 0.000 1.236 224 L HN 0.526 nan 8.230 nan 0.000 0.419 225 L N 5.679 127.060 121.223 0.264 0.000 2.333 225 L HA 0.862 5.193 4.340 -0.014 0.000 0.280 225 L C 0.290 177.326 176.870 0.278 0.000 1.004 225 L CA -0.343 54.653 54.840 0.260 0.000 0.820 225 L CB 1.581 43.783 42.059 0.238 0.000 1.247 225 L HN 0.723 nan 8.230 nan 0.000 0.416 226 G N 0.617 109.593 108.800 0.294 0.000 2.766 226 G HA2 0.481 4.433 3.960 -0.014 0.000 0.288 226 G HA3 0.481 4.433 3.960 -0.014 0.000 0.288 226 G C -0.666 174.353 174.900 0.198 0.000 1.408 226 G CA -0.110 45.158 45.100 0.280 0.000 0.852 226 G HN 0.667 nan 8.290 nan 0.000 0.487 227 D N -2.208 118.315 120.400 0.205 0.000 2.453 227 D HA 0.074 4.705 4.640 -0.014 0.000 0.256 227 D C 0.795 177.290 176.300 0.326 0.000 1.152 227 D CA 0.547 54.674 54.000 0.212 0.000 0.818 227 D CB 0.551 41.439 40.800 0.146 0.000 1.259 227 D HN 0.507 nan 8.370 nan 0.000 0.531 228 S N -0.440 115.437 115.700 0.296 0.000 2.704 228 S HA 0.274 4.736 4.470 -0.014 0.000 0.305 228 S C 1.080 175.816 174.600 0.228 0.000 1.107 228 S CA -0.559 57.822 58.200 0.302 0.000 0.993 228 S CB 2.786 66.105 63.200 0.198 0.000 1.110 228 S HN -0.110 nan 8.310 nan 0.000 0.534 229 Q N 0.728 120.615 119.800 0.145 0.000 2.119 229 Q HA -0.030 4.301 4.340 -0.014 0.000 0.201 229 Q C 2.149 178.174 176.000 0.041 0.000 0.972 229 Q CA 1.740 57.542 55.803 -0.002 0.000 0.847 229 Q CB -0.966 27.796 28.738 0.041 0.000 0.903 229 Q HN 0.988 nan 8.270 nan 0.000 0.433 230 G N 1.312 110.197 108.800 0.142 0.000 2.448 230 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.219 230 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.219 230 G C 0.891 175.830 174.900 0.065 0.000 1.127 230 G CA 0.713 45.896 45.100 0.138 0.000 0.766 230 G HN 0.269 nan 8.290 nan 0.000 0.552 231 D N 0.345 120.790 120.400 0.075 0.000 2.350 231 D HA -0.027 4.605 4.640 -0.014 0.000 0.216 231 D C 2.391 178.723 176.300 0.054 0.000 0.968 231 D CA 0.214 54.263 54.000 0.081 0.000 0.894 231 D CB -0.000 40.906 40.800 0.177 0.000 0.909 231 D HN 0.317 nan 8.370 nan 0.000 0.520 232 L N 0.326 121.519 121.223 -0.050 0.000 2.362 232 L HA -0.070 4.261 4.340 -0.014 0.000 0.219 232 L C 2.133 178.979 176.870 -0.039 0.000 1.134 232 L CA 0.679 55.427 54.840 -0.153 0.000 0.807 232 L CB -0.021 41.862 42.059 -0.293 0.000 0.927 232 L HN -0.119 nan 8.230 nan 0.000 0.447 233 R N -0.535 119.983 120.500 0.030 0.000 2.297 233 R HA 0.094 4.426 4.340 -0.014 0.000 0.197 233 R C 1.855 178.242 176.300 0.144 0.000 0.943 233 R CA 0.381 56.538 56.100 0.095 0.000 1.038 233 R CB -0.184 30.203 30.300 0.146 0.000 0.957 233 R HN 0.445 nan 8.270 nan 0.000 0.484 234 M N 0.010 119.705 119.600 0.159 0.000 2.446 234 M HA -0.046 4.425 4.480 -0.014 0.000 0.263 234 M C 1.568 177.974 176.300 0.177 0.000 1.066 234 M CA 1.301 56.782 55.300 0.301 0.000 1.087 234 M CB -0.038 32.779 32.600 0.360 0.000 1.406 234 M HN 0.008 nan 8.290 nan 0.000 0.459 235 A N -0.741 122.108 122.820 0.049 0.000 2.415 235 A HA 0.058 4.370 4.320 -0.014 0.000 0.248 235 A C 0.783 178.268 177.584 -0.166 0.000 1.299 235 A CA 0.058 52.036 52.037 -0.098 0.000 0.899 235 A CB -0.293 18.682 19.000 -0.043 0.000 0.997 235 A HN 0.224 nan 8.150 nan 0.000 0.506 236 D N 0.040 120.383 120.400 -0.094 0.000 2.371 236 D HA -0.011 4.621 4.640 -0.014 0.000 0.221 236 D C 1.663 177.849 176.300 -0.190 0.000 0.986 236 D CA 1.319 55.279 54.000 -0.068 0.000 0.899 236 D CB 0.097 40.958 40.800 0.103 0.000 0.902 236 D HN 0.469 nan 8.370 nan 0.000 0.530 237 G N -0.255 108.311 108.800 -0.389 0.000 3.020 237 G HA2 0.089 4.041 3.960 -0.014 0.000 0.217 237 G HA3 0.089 4.041 3.960 -0.014 0.000 0.217 237 G C 0.612 175.144 174.900 -0.613 0.000 1.144 237 G CA -0.166 44.663 45.100 -0.451 0.000 0.760 237 G HN 0.067 nan 8.290 nan 0.000 0.548 238 V N 1.679 121.163 119.914 -0.716 0.000 2.599 238 V HA 0.252 4.363 4.120 -0.014 0.000 0.300 238 V C 1.758 177.738 176.094 -0.188 0.000 1.034 238 V CA 0.555 62.566 62.300 -0.483 0.000 1.115 238 V CB 1.023 32.655 31.823 -0.320 0.000 0.934 238 V HN 0.339 nan 8.190 nan 0.000 0.485 239 A N 5.043 127.822 122.820 -0.068 0.000 1.873 239 A HA 0.001 4.312 4.320 -0.014 0.000 0.215 239 A C 0.914 178.476 177.584 -0.037 0.000 1.186 239 A CA 1.070 53.090 52.037 -0.029 0.000 0.616 239 A CB -0.124 18.882 19.000 0.010 0.000 0.823 239 A HN 0.793 nan 8.150 nan 0.000 0.442 240 N N -0.700 117.980 118.700 -0.033 0.000 2.352 240 N HA 0.465 5.197 4.740 -0.014 0.000 0.291 240 N C -1.782 173.704 175.510 -0.040 0.000 1.040 240 N CA -0.213 52.816 53.050 -0.035 0.000 0.864 240 N CB 2.367 40.839 38.487 -0.025 0.000 1.440 240 N HN -0.055 nan 8.380 nan 0.000 0.483 241 V N 1.988 121.870 119.914 -0.052 0.000 2.350 241 V HA 0.220 4.332 4.120 -0.014 0.000 0.285 241 V C 1.090 177.129 176.094 -0.092 0.000 1.014 241 V CA -0.349 61.918 62.300 -0.055 0.000 0.831 241 V CB 1.758 33.550 31.823 -0.052 0.000 1.000 241 V HN 0.736 nan 8.190 nan 0.000 0.433 242 E N 2.626 122.752 120.200 -0.122 0.000 2.175 242 E HA 0.163 4.504 4.350 -0.014 0.000 0.195 242 E C 0.065 176.339 176.600 -0.544 0.000 0.934 242 E CA 0.393 56.619 56.400 -0.290 0.000 0.870 242 E CB 0.493 30.056 29.700 -0.229 0.000 0.838 242 E HN 0.750 nan 8.360 nan 0.000 0.474 243 H N -0.486 118.589 119.070 0.008 0.000 2.856 243 H HA 0.400 4.947 4.556 -0.014 0.000 0.355 243 H C -1.246 174.092 175.328 0.017 0.000 1.079 243 H CA -0.640 55.415 56.048 0.012 0.000 1.240 243 H CB 1.588 31.358 29.762 0.014 0.000 1.701 243 H HN 0.118 nan 8.280 nan 0.000 0.527 244 I N 3.837 124.486 120.570 0.131 0.000 2.533 244 I HA 0.255 4.417 4.170 -0.014 0.000 0.290 244 I C -1.518 174.652 176.117 0.088 0.000 1.056 244 I CA -1.013 60.341 61.300 0.091 0.000 1.057 244 I CB 1.784 39.814 38.000 0.050 0.000 1.240 244 I HN 0.288 nan 8.210 nan 0.000 0.423 245 L N 8.309 129.586 121.223 0.090 0.000 2.333 245 L HA 0.534 4.866 4.340 -0.014 0.000 0.280 245 L C -1.192 175.742 176.870 0.108 0.000 1.004 245 L CA -0.206 54.685 54.840 0.085 0.000 0.820 245 L CB 1.313 43.416 42.059 0.075 0.000 1.247 245 L HN 0.451 nan 8.230 nan 0.000 0.416 246 K N 7.132 127.604 120.400 0.120 0.000 2.367 246 K HA 0.511 4.822 4.320 -0.014 0.000 0.263 246 K C -1.096 175.678 176.600 0.290 0.000 1.000 246 K CA -0.425 55.982 56.287 0.201 0.000 0.891 246 K CB 1.616 34.182 32.500 0.111 0.000 1.117 246 K HN 0.524 nan 8.250 nan 0.000 0.443 247 I N 1.891 122.600 120.570 0.232 0.000 2.321 247 I HA 0.275 4.437 4.170 -0.014 0.000 0.291 247 I C 0.380 176.418 176.117 -0.131 0.000 0.998 247 I CA -0.527 60.797 61.300 0.040 0.000 1.227 247 I CB 1.771 39.749 38.000 -0.037 0.000 1.368 247 I HN 0.661 nan 8.210 nan 0.000 0.466 248 G N 5.636 114.126 108.800 -0.515 0.000 2.557 248 G HA2 0.506 4.457 3.960 -0.014 0.000 0.310 248 G HA3 0.506 4.457 3.960 -0.014 0.000 0.310 248 G C -1.331 173.253 174.900 -0.527 0.000 1.328 248 G CA -0.328 44.113 45.100 -1.099 0.000 0.945 248 G HN 0.369 nan 8.290 nan 0.000 0.494 249 Y N 1.781 121.919 120.300 -0.270 0.000 2.404 249 Y HA 0.299 4.841 4.550 -0.014 0.000 0.344 249 Y C 0.305 176.121 175.900 -0.140 0.000 0.995 249 Y CA -0.591 57.416 58.100 -0.156 0.000 1.201 249 Y CB 1.793 40.185 38.460 -0.113 0.000 1.151 249 Y HN 0.383 nan 8.280 nan 0.000 0.517 250 L N 5.150 126.318 121.223 -0.092 0.000 2.314 250 L HA 0.407 4.739 4.340 -0.014 0.000 0.275 250 L C 0.186 176.907 176.870 -0.248 0.000 1.068 250 L CA 0.136 54.804 54.840 -0.287 0.000 0.894 250 L CB -0.054 41.732 42.059 -0.456 0.000 1.275 250 L HN 0.607 nan 8.230 nan 0.000 0.432 251 N N 1.948 120.477 118.700 -0.285 0.000 2.402 251 N HA 0.059 4.791 4.740 -0.014 0.000 0.174 251 N C -0.196 174.890 175.510 -0.707 0.000 1.027 251 N CA 0.322 53.072 53.050 -0.498 0.000 0.891 251 N CB 0.377 38.471 38.487 -0.656 0.000 1.016 251 N HN 0.601 nan 8.380 nan 0.000 0.439 252 D N -0.790 119.298 120.400 -0.520 0.000 2.579 252 D HA 0.352 4.984 4.640 -0.014 0.000 0.257 252 D C -0.639 175.562 176.300 -0.166 0.000 1.176 252 D CA -0.543 53.246 54.000 -0.352 0.000 0.914 252 D CB 1.214 41.845 40.800 -0.282 0.000 1.431 252 D HN -0.140 nan 8.370 nan 0.000 0.454 253 R N 0.657 121.115 120.500 -0.069 0.000 3.333 253 R HA -0.129 4.203 4.340 -0.014 0.000 0.256 253 R C 0.835 177.077 176.300 -0.098 0.000 1.010 253 R CA 0.321 56.400 56.100 -0.035 0.000 0.680 253 R CB -2.219 28.094 30.300 0.022 0.000 1.102 253 R HN 0.252 nan 8.270 nan 0.000 0.440 254 V N -0.062 119.778 119.914 -0.122 0.000 2.270 254 V HA -0.222 3.890 4.120 -0.014 0.000 0.245 254 V C 2.042 178.077 176.094 -0.098 0.000 1.043 254 V CA 2.161 64.371 62.300 -0.150 0.000 1.014 254 V CB -0.179 31.563 31.823 -0.136 0.000 0.645 254 V HN 0.314 nan 8.190 nan 0.000 0.447 255 D N -0.416 119.948 120.400 -0.059 0.000 2.144 255 D HA -0.168 4.464 4.640 -0.014 0.000 0.199 255 D C 2.168 178.455 176.300 -0.020 0.000 0.984 255 D CA 1.244 55.223 54.000 -0.034 0.000 0.834 255 D CB -0.104 40.683 40.800 -0.022 0.000 0.955 255 D HN 0.565 nan 8.370 nan 0.000 0.465 256 E N 0.058 120.248 120.200 -0.017 0.000 2.077 256 E HA -0.099 4.243 4.350 -0.014 0.000 0.193 256 E C 1.651 178.261 176.600 0.017 0.000 0.989 256 E CA 0.684 57.086 56.400 0.004 0.000 0.800 256 E CB 0.109 29.816 29.700 0.012 0.000 0.746 256 E HN 0.239 nan 8.360 nan 0.000 0.452 257 L N 0.686 121.903 121.223 -0.009 0.000 2.693 257 L HA 0.064 4.395 4.340 -0.014 0.000 0.235 257 L C 1.933 178.827 176.870 0.039 0.000 1.127 257 L CA -0.414 54.449 54.840 0.038 0.000 0.914 257 L CB 0.232 42.279 42.059 -0.019 0.000 1.193 257 L HN 0.184 nan 8.230 nan 0.000 0.502 258 L N 0.545 121.757 121.223 -0.019 0.000 1.976 258 L HA -0.197 4.134 4.340 -0.014 0.000 0.209 258 L C 2.400 179.319 176.870 0.081 0.000 1.071 258 L CA 1.976 56.813 54.840 -0.004 0.000 0.746 258 L CB -0.416 41.628 42.059 -0.025 0.000 0.890 258 L HN 0.212 nan 8.230 nan 0.000 0.432 259 E N -0.410 119.831 120.200 0.067 0.000 2.086 259 E HA -0.313 4.028 4.350 -0.014 0.000 0.200 259 E C 2.169 178.837 176.600 0.113 0.000 1.012 259 E CA 2.017 58.461 56.400 0.074 0.000 0.812 259 E CB -0.155 29.576 29.700 0.052 0.000 0.743 259 E HN 0.532 nan 8.360 nan 0.000 0.453 260 K N -0.284 120.207 120.400 0.152 0.000 2.057 260 K HA -0.147 4.165 4.320 -0.014 0.000 0.206 260 K C 2.134 178.871 176.600 0.228 0.000 1.050 260 K CA 1.192 57.582 56.287 0.171 0.000 0.935 260 K CB -0.211 32.400 32.500 0.186 0.000 0.715 260 K HN 0.129 nan 8.250 nan 0.000 0.439 261 Y N 0.616 120.975 120.300 0.099 0.000 2.181 261 Y HA -0.152 4.389 4.550 -0.014 0.000 0.288 261 Y C 2.354 178.341 175.900 0.145 0.000 1.146 261 Y CA 1.108 59.311 58.100 0.172 0.000 1.164 261 Y CB -0.288 38.250 38.460 0.131 0.000 0.982 261 Y HN -0.022 nan 8.280 nan 0.000 0.515 262 M N -0.245 119.500 119.600 0.242 0.000 2.202 262 M HA -0.221 4.251 4.480 -0.014 0.000 0.262 262 M C 1.068 177.431 176.300 0.105 0.000 1.063 262 M CA 1.657 57.043 55.300 0.144 0.000 1.097 262 M CB -0.180 32.476 32.600 0.093 0.000 1.382 262 M HN 0.057 nan 8.290 nan 0.000 0.413 263 D N -1.465 118.989 120.400 0.091 0.000 2.339 263 D HA 0.088 4.719 4.640 -0.014 0.000 0.217 263 D C 1.462 177.772 176.300 0.016 0.000 1.050 263 D CA 0.961 54.989 54.000 0.047 0.000 0.856 263 D CB 0.345 41.167 40.800 0.037 0.000 0.922 263 D HN 0.474 nan 8.370 nan 0.000 0.518 264 S N -1.616 114.092 115.700 0.013 0.000 3.019 264 S HA 0.073 4.535 4.470 -0.014 0.000 0.258 264 S C 0.550 175.069 174.600 -0.135 0.000 1.082 264 S CA -0.417 57.729 58.200 -0.090 0.000 0.836 264 S CB 0.416 63.512 63.200 -0.173 0.000 0.834 264 S HN -0.015 nan 8.310 nan 0.000 0.457 265 Y N 3.061 123.338 120.300 -0.039 0.000 2.307 265 Y HA 0.420 4.961 4.550 -0.014 0.000 0.324 265 Y C 1.167 177.069 175.900 0.004 0.000 1.238 265 Y CA -0.357 57.733 58.100 -0.017 0.000 1.280 265 Y CB 0.627 39.085 38.460 -0.003 0.000 1.248 265 Y HN 0.082 nan 8.280 nan 0.000 0.508 266 D N 1.292 121.799 120.400 0.179 0.000 2.137 266 D HA 0.035 4.666 4.640 -0.014 0.000 0.202 266 D C 0.009 176.360 176.300 0.083 0.000 0.970 266 D CA 1.497 55.557 54.000 0.100 0.000 0.837 266 D CB 0.457 41.303 40.800 0.075 0.000 0.981 266 D HN 0.327 nan 8.370 nan 0.000 0.475 267 I N 1.355 121.974 120.570 0.081 0.000 2.418 267 I HA 0.166 4.327 4.170 -0.014 0.000 0.287 267 I C -0.820 175.277 176.117 -0.033 0.000 1.008 267 I CA -0.643 60.664 61.300 0.011 0.000 1.104 267 I CB 2.838 40.822 38.000 -0.027 0.000 1.264 267 I HN -0.378 nan 8.210 nan 0.000 0.438 268 V N 7.552 127.446 119.914 -0.033 0.000 2.384 268 V HA 0.426 4.538 4.120 -0.014 0.000 0.287 268 V C -0.119 175.902 176.094 -0.121 0.000 1.020 268 V CA -0.492 61.767 62.300 -0.068 0.000 0.850 268 V CB 1.677 33.518 31.823 0.029 0.000 0.987 268 V HN 0.460 nan 8.190 nan 0.000 0.436 269 L N 5.781 126.879 121.223 -0.208 0.000 2.294 269 L HA 0.526 4.857 4.340 -0.014 0.000 0.283 269 L C -0.386 176.405 176.870 -0.132 0.000 1.015 269 L CA -0.679 54.042 54.840 -0.197 0.000 0.831 269 L CB 1.696 43.543 42.059 -0.354 0.000 1.217 269 L HN 0.338 nan 8.230 nan 0.000 0.420 270 V N 3.708 123.566 119.914 -0.093 0.000 2.488 270 V HA 0.072 4.184 4.120 -0.014 0.000 0.277 270 V C 0.604 176.663 176.094 -0.058 0.000 1.046 270 V CA -0.288 61.958 62.300 -0.091 0.000 0.986 270 V CB 0.902 32.673 31.823 -0.086 0.000 0.989 270 V HN 0.895 nan 8.190 nan 0.000 0.475 271 Q N 1.813 121.570 119.800 -0.071 0.000 2.406 271 Q HA -0.234 4.097 4.340 -0.014 0.000 0.339 271 Q C -0.111 175.901 176.000 0.019 0.000 1.337 271 Q CA 0.777 56.552 55.803 -0.046 0.000 0.985 271 Q CB -0.783 27.918 28.738 -0.063 0.000 1.216 271 Q HN 0.833 nan 8.270 nan 0.000 0.415 272 D N 0.817 121.264 120.400 0.077 0.000 2.392 272 D HA 0.100 4.732 4.640 -0.014 0.000 0.228 272 D C 0.141 176.543 176.300 0.171 0.000 1.074 272 D CA -0.432 53.638 54.000 0.116 0.000 0.838 272 D CB 0.870 41.732 40.800 0.103 0.000 1.067 272 D HN 0.052 nan 8.370 nan 0.000 0.511 273 E N 1.960 122.222 120.200 0.105 0.000 2.336 273 E HA 0.130 4.472 4.350 -0.014 0.000 0.214 273 E C -0.068 176.570 176.600 0.062 0.000 1.144 273 E CA -0.171 56.269 56.400 0.065 0.000 1.294 273 E CB -0.050 29.699 29.700 0.081 0.000 1.263 273 E HN 0.458 nan 8.360 nan 0.000 0.439 274 S N -1.102 114.662 115.700 0.107 0.000 2.685 274 S HA 0.521 4.983 4.470 -0.014 0.000 0.282 274 S C 0.080 174.757 174.600 0.129 0.000 1.159 274 S CA -0.777 57.478 58.200 0.091 0.000 0.833 274 S CB 1.070 64.320 63.200 0.084 0.000 1.151 274 S HN 0.141 nan 8.310 nan 0.000 0.485 275 L N 1.073 122.337 121.223 0.069 0.000 2.965 275 L HA 0.353 4.685 4.340 -0.014 0.000 0.254 275 L C 1.949 178.854 176.870 0.058 0.000 1.220 275 L CA 0.061 54.920 54.840 0.032 0.000 1.023 275 L CB -0.036 41.936 42.059 -0.145 0.000 1.355 275 L HN 0.972 nan 8.230 nan 0.000 0.545 276 E N -0.705 119.534 120.200 0.066 0.000 2.208 276 E HA -0.121 4.220 4.350 -0.014 0.000 0.193 276 E C 1.708 178.337 176.600 0.048 0.000 0.988 276 E CA 0.945 57.380 56.400 0.060 0.000 0.828 276 E CB 0.018 29.748 29.700 0.050 0.000 0.763 276 E HN 0.254 nan 8.360 nan 0.000 0.478 277 V N 1.702 121.633 119.914 0.029 0.000 2.307 277 V HA -0.231 3.880 4.120 -0.014 0.000 0.245 277 V C 2.630 178.746 176.094 0.037 0.000 1.045 277 V CA 1.824 64.130 62.300 0.010 0.000 1.024 277 V CB -0.688 31.111 31.823 -0.039 0.000 0.651 277 V HN 0.512 nan 8.190 nan 0.000 0.449 278 A N 0.499 123.354 122.820 0.058 0.000 1.883 278 A HA -0.262 4.049 4.320 -0.014 0.000 0.217 278 A C 2.053 179.740 177.584 0.172 0.000 1.186 278 A CA 2.206 54.323 52.037 0.133 0.000 0.624 278 A CB -0.786 18.323 19.000 0.182 0.000 0.822 278 A HN 0.586 nan 8.150 nan 0.000 0.444 279 N N 0.510 119.317 118.700 0.178 0.000 2.104 279 N HA -0.164 4.567 4.740 -0.014 0.000 0.190 279 N C 2.125 177.686 175.510 0.084 0.000 1.024 279 N CA 1.952 55.096 53.050 0.156 0.000 0.853 279 N CB -0.527 38.047 38.487 0.144 0.000 1.008 279 N HN 0.688 nan 8.380 nan 0.000 0.424 280 S N 0.638 116.376 115.700 0.063 0.000 2.355 280 S HA -0.021 4.440 4.470 -0.014 0.000 0.222 280 S C 2.142 176.759 174.600 0.028 0.000 1.031 280 S CA 0.616 58.839 58.200 0.037 0.000 0.993 280 S CB -0.672 62.545 63.200 0.028 0.000 0.859 280 S HN 0.250 nan 8.310 nan 0.000 0.453 281 I N 1.734 122.324 120.570 0.034 0.000 2.208 281 I HA -0.169 3.992 4.170 -0.014 0.000 0.245 281 I C 2.510 178.636 176.117 0.015 0.000 1.097 281 I CA 1.295 62.610 61.300 0.025 0.000 1.363 281 I CB -0.476 37.545 38.000 0.035 0.000 1.051 281 I HN 0.276 nan 8.210 nan 0.000 0.413 282 L N -0.036 121.202 121.223 0.025 0.000 2.083 282 L HA -0.254 4.077 4.340 -0.014 0.000 0.209 282 L C 2.669 179.512 176.870 -0.044 0.000 1.083 282 L CA 1.203 56.033 54.840 -0.016 0.000 0.752 282 L CB -0.569 41.479 42.059 -0.019 0.000 0.899 282 L HN 0.288 nan 8.230 nan 0.000 0.433 283 Q N 0.781 120.571 119.800 -0.016 0.000 2.135 283 Q HA -0.226 4.105 4.340 -0.014 0.000 0.204 283 Q C 2.037 178.020 176.000 -0.027 0.000 0.981 283 Q CA 1.784 57.575 55.803 -0.020 0.000 0.856 283 Q CB -0.003 28.738 28.738 0.005 0.000 0.902 283 Q HN 0.352 nan 8.270 nan 0.000 0.425 284 K N -0.563 119.825 120.400 -0.020 0.000 2.057 284 K HA -0.046 4.266 4.320 -0.014 0.000 0.206 284 K C 2.068 178.648 176.600 -0.033 0.000 1.050 284 K CA 1.481 57.755 56.287 -0.020 0.000 0.935 284 K CB -0.107 32.385 32.500 -0.014 0.000 0.715 284 K HN 0.254 nan 8.250 nan 0.000 0.439 285 I N 1.072 121.615 120.570 -0.044 0.000 2.233 285 I HA -0.153 4.009 4.170 -0.014 0.000 0.243 285 I C 1.248 177.313 176.117 -0.087 0.000 1.093 285 I CA 0.692 61.960 61.300 -0.053 0.000 1.380 285 I CB -0.090 37.881 38.000 -0.049 0.000 1.067 285 I HN 0.004 nan 8.210 nan 0.000 0.413 286 L N 0.000 121.131 121.223 -0.154 0.000 2.949 286 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 286 L CA 0.000 54.660 54.840 -0.301 0.000 0.813 286 L CB 0.000 41.678 42.059 -0.636 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502