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 2jga_1_A DATA FIRST_RESID 14 DATA SEQUENCE NPTRVEEIIC GLIKGGAAKL QIITDFDMTL SRFSYKGKRC PTCHNIIDNC DATA SEQUENCE KLVTDECRRK 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 0.000 175.521 175.510 0.019 0.000 1.280 14 N CA 0.000 53.062 53.050 0.020 0.000 0.885 14 N CB 0.000 38.498 38.487 0.018 0.000 1.341 15 P HA -0.105 nan 4.420 nan 0.000 0.216 15 P C 0.776 178.084 177.300 0.013 0.000 1.150 15 P CA 1.501 64.608 63.100 0.013 0.000 0.843 15 P CB 0.288 31.994 31.700 0.009 0.000 0.787 16 T N -0.727 113.835 114.554 0.013 0.000 2.812 16 T HA -0.118 4.222 4.350 -0.016 0.000 0.264 16 T C 1.894 176.605 174.700 0.018 0.000 1.042 16 T CA 1.266 63.374 62.100 0.014 0.000 1.140 16 T CB -0.445 68.431 68.868 0.013 0.000 0.870 16 T HN 0.042 nan 8.240 nan 0.000 0.445 17 R N 1.360 121.873 120.500 0.021 0.000 2.096 17 R HA -0.028 4.302 4.340 -0.016 0.000 0.235 17 R C 2.106 178.425 176.300 0.032 0.000 1.127 17 R CA 1.168 57.284 56.100 0.028 0.000 0.968 17 R CB -1.120 29.196 30.300 0.027 0.000 0.861 17 R HN 0.256 nan 8.270 nan 0.000 0.440 18 V N 1.090 121.020 119.914 0.027 0.000 2.307 18 V HA -0.172 3.939 4.120 -0.016 0.000 0.245 18 V C 2.079 178.185 176.094 0.019 0.000 1.045 18 V CA 2.095 64.411 62.300 0.027 0.000 1.024 18 V CB -0.408 31.428 31.823 0.023 0.000 0.651 18 V HN 0.396 nan 8.190 nan 0.000 0.449 19 E N -0.328 119.879 120.200 0.013 0.000 2.208 19 E HA -0.192 4.148 4.350 -0.016 0.000 0.193 19 E C 2.141 178.740 176.600 -0.001 0.000 0.988 19 E CA 0.737 57.139 56.400 0.003 0.000 0.828 19 E CB -0.014 29.687 29.700 0.002 0.000 0.763 19 E HN 0.681 nan 8.360 nan 0.000 0.478 20 E N 0.843 121.051 120.200 0.013 0.000 2.058 20 E HA -0.166 4.175 4.350 -0.016 0.000 0.194 20 E C 2.146 178.754 176.600 0.013 0.000 0.997 20 E CA 0.993 57.405 56.400 0.020 0.000 0.801 20 E CB -0.087 29.637 29.700 0.042 0.000 0.746 20 E HN 0.212 nan 8.360 nan 0.000 0.450 21 I N 0.800 121.392 120.570 0.038 0.000 2.142 21 I HA -0.297 3.864 4.170 -0.016 0.000 0.240 21 I C 2.336 178.422 176.117 -0.052 0.000 1.078 21 I CA 1.102 62.431 61.300 0.049 0.000 1.343 21 I CB -0.319 37.727 38.000 0.076 0.000 1.046 21 I HN 0.138 nan 8.210 nan 0.000 0.405 22 I N 0.174 120.725 120.570 -0.031 0.000 2.208 22 I HA -0.351 3.810 4.170 -0.016 0.000 0.245 22 I C 2.651 178.714 176.117 -0.090 0.000 1.097 22 I CA 1.292 62.566 61.300 -0.044 0.000 1.363 22 I CB -0.521 37.469 38.000 -0.018 0.000 1.051 22 I HN 0.408 nan 8.210 nan 0.000 0.413 23 C N 0.960 120.204 119.300 -0.094 0.000 2.422 23 C HA -0.084 4.366 4.460 -0.016 0.000 0.279 23 C C 2.968 177.838 174.990 -0.199 0.000 1.305 23 C CA 0.985 59.939 59.018 -0.107 0.000 1.757 23 C CB -1.698 26.001 27.740 -0.068 0.000 1.962 23 C HN 0.677 nan 8.230 nan 0.000 0.499 24 G N 0.436 109.001 108.800 -0.391 0.000 2.418 24 G HA2 -0.160 3.791 3.960 -0.016 0.000 0.217 24 G HA3 -0.160 3.791 3.960 -0.016 0.000 0.217 24 G C 1.544 176.153 174.900 -0.484 0.000 1.158 24 G CA 0.647 45.226 45.100 -0.869 0.000 0.771 24 G HN 0.516 nan 8.290 nan 0.000 0.545 25 L N 0.027 121.079 121.223 -0.285 0.000 1.988 25 L HA -0.016 4.315 4.340 -0.016 0.000 0.207 25 L C 2.879 179.698 176.870 -0.086 0.000 1.071 25 L CA 0.830 55.599 54.840 -0.119 0.000 0.744 25 L CB -0.494 41.533 42.059 -0.053 0.000 0.893 25 L HN 0.162 nan 8.230 nan 0.000 0.433 26 I N -0.027 120.494 120.570 -0.082 0.000 2.145 26 I HA -0.372 3.788 4.170 -0.016 0.000 0.244 26 I C 2.615 178.699 176.117 -0.055 0.000 1.075 26 I CA 1.577 62.841 61.300 -0.060 0.000 1.332 26 I CB -0.355 37.614 38.000 -0.051 0.000 1.033 26 I HN 0.234 nan 8.210 nan 0.000 0.410 27 K N 0.481 120.839 120.400 -0.070 0.000 2.063 27 K HA -0.158 4.153 4.320 -0.016 0.000 0.208 27 K C 2.097 178.681 176.600 -0.027 0.000 1.048 27 K CA 1.578 57.837 56.287 -0.048 0.000 0.928 27 K CB -0.464 32.002 32.500 -0.057 0.000 0.713 27 K HN 0.491 nan 8.250 nan 0.000 0.442 28 G N 0.173 108.956 108.800 -0.028 0.000 2.511 28 G HA2 0.119 4.069 3.960 -0.016 0.000 0.217 28 G HA3 0.119 4.069 3.960 -0.016 0.000 0.217 28 G C 0.752 175.649 174.900 -0.005 0.000 1.133 28 G CA 0.496 45.596 45.100 0.000 0.000 0.792 28 G HN 0.539 nan 8.290 nan 0.000 0.539 29 G N -0.187 108.599 108.800 -0.023 0.000 2.575 29 G HA2 0.063 4.013 3.960 -0.016 0.000 0.267 29 G HA3 0.063 4.013 3.960 -0.016 0.000 0.267 29 G C 1.294 176.175 174.900 -0.031 0.000 1.264 29 G CA 0.948 46.028 45.100 -0.034 0.000 0.935 29 G HN 1.206 nan 8.290 nan 0.000 0.568 30 A N -0.963 121.834 122.820 -0.039 0.000 2.016 30 A HA 0.471 4.781 4.320 -0.016 0.000 0.217 30 A C 2.884 180.479 177.584 0.018 0.000 1.162 30 A CA 2.564 54.587 52.037 -0.024 0.000 0.662 30 A CB -0.758 18.233 19.000 -0.014 0.000 0.812 30 A HN 2.297 nan 8.150 nan 0.000 0.450 31 A N -0.097 122.736 122.820 0.021 0.000 2.070 31 A HA -0.096 4.215 4.320 -0.016 0.000 0.220 31 A C 1.896 179.494 177.584 0.024 0.000 1.159 31 A CA 1.543 53.596 52.037 0.025 0.000 0.656 31 A CB -0.194 18.820 19.000 0.022 0.000 0.800 31 A HN 0.466 nan 8.150 nan 0.000 0.453 32 K N -1.583 118.831 120.400 0.025 0.000 2.374 32 K HA 0.272 4.582 4.320 -0.016 0.000 0.202 32 K C -0.550 176.075 176.600 0.042 0.000 1.040 32 K CA -0.342 55.965 56.287 0.033 0.000 1.085 32 K CB 0.288 32.812 32.500 0.039 0.000 0.873 32 K HN 0.355 nan 8.250 nan 0.000 0.539 33 L N 2.843 124.090 121.223 0.039 0.000 2.312 33 L HA 0.151 4.481 4.340 -0.016 0.000 0.281 33 L C -0.355 176.558 176.870 0.072 0.000 1.070 33 L CA 0.028 54.899 54.840 0.051 0.000 0.805 33 L CB 1.038 43.115 42.059 0.029 0.000 1.174 33 L HN 0.129 nan 8.230 nan 0.000 0.434 34 Q N 4.219 124.080 119.800 0.102 0.000 2.451 34 Q HA 0.621 4.952 4.340 -0.016 0.000 0.281 34 Q C -1.633 174.475 176.000 0.179 0.000 1.099 34 Q CA -1.030 54.862 55.803 0.148 0.000 0.806 34 Q CB 2.323 31.169 28.738 0.180 0.000 1.419 34 Q HN 0.426 nan 8.270 nan 0.000 0.427 35 I N 2.341 123.045 120.570 0.223 0.000 2.404 35 I HA 0.467 4.628 4.170 -0.016 0.000 0.293 35 I C -0.450 175.883 176.117 0.361 0.000 0.992 35 I CA -0.900 60.553 61.300 0.255 0.000 1.149 35 I CB 1.225 39.348 38.000 0.206 0.000 1.315 35 I HN 0.680 nan 8.210 nan 0.000 0.446 36 I N 4.615 125.405 120.570 0.367 0.000 2.474 36 I HA 0.587 4.748 4.170 -0.016 0.000 0.294 36 I C 0.162 176.508 176.117 0.383 0.000 1.005 36 I CA -0.265 61.312 61.300 0.461 0.000 1.113 36 I CB 2.270 40.552 38.000 0.471 0.000 1.289 36 I HN 0.583 nan 8.210 nan 0.000 0.436 37 T N 3.542 118.326 114.554 0.384 0.000 2.885 37 T HA 0.266 4.607 4.350 -0.016 0.000 0.322 37 T C -1.632 173.216 174.700 0.247 0.000 1.387 37 T CA -0.806 61.469 62.100 0.293 0.000 1.041 37 T CB 1.309 70.342 68.868 0.276 0.000 1.287 37 T HN 0.763 nan 8.240 nan 0.000 0.491 38 D N 2.022 122.527 120.400 0.176 0.000 2.466 38 D HA 0.312 4.943 4.640 -0.016 0.000 0.262 38 D C 0.491 176.881 176.300 0.149 0.000 1.177 38 D CA -0.617 53.459 54.000 0.126 0.000 1.035 38 D CB 0.981 41.815 40.800 0.057 0.000 1.105 38 D HN 0.410 nan 8.370 nan 0.000 0.551 39 F N 0.139 120.075 119.950 -0.023 0.000 2.484 39 F HA 0.135 4.653 4.527 -0.014 0.000 0.268 39 F C 0.369 176.131 175.800 -0.064 0.000 0.965 39 F CA 0.015 57.991 58.000 -0.040 0.000 1.119 39 F CB -0.136 38.823 39.000 -0.068 0.000 1.153 39 F HN 0.083 nan 8.300 nan 0.000 0.689 40 D N 3.401 123.783 120.400 -0.031 0.000 2.531 40 D HA 0.010 4.640 4.640 -0.016 0.000 0.239 40 D C 0.777 176.974 176.300 -0.172 0.000 1.144 40 D CA 0.973 54.889 54.000 -0.140 0.000 0.869 40 D CB 0.717 41.542 40.800 0.043 0.000 1.160 40 D HN 0.395 nan 8.370 nan 0.000 0.484 41 M N 1.031 120.495 119.600 -0.228 0.000 2.908 41 M HA -0.235 4.235 4.480 -0.016 0.000 0.191 41 M C 0.818 176.966 176.300 -0.253 0.000 0.619 41 M CA 1.038 56.258 55.300 -0.132 0.000 0.709 41 M CB -2.820 29.818 32.600 0.065 0.000 2.554 41 M HN 0.399 nan 8.290 nan 0.000 0.356 42 T N -1.471 112.856 114.554 -0.378 0.000 3.125 42 T HA 0.372 4.713 4.350 -0.016 0.000 0.252 42 T C 1.725 176.072 174.700 -0.589 0.000 0.981 42 T CA 0.528 62.328 62.100 -0.501 0.000 1.069 42 T CB 0.419 69.151 68.868 -0.226 0.000 1.091 42 T HN 0.406 nan 8.240 nan 0.000 0.460 43 L N 1.772 122.687 121.223 -0.512 0.000 2.408 43 L HA 0.308 4.639 4.340 -0.016 0.000 0.215 43 L C 1.221 177.776 176.870 -0.525 0.000 1.081 43 L CA 0.091 54.661 54.840 -0.449 0.000 0.840 43 L CB -0.065 41.852 42.059 -0.237 0.000 1.002 43 L HN 0.203 nan 8.230 nan 0.000 0.468 44 S N 0.141 115.413 115.700 -0.713 0.000 2.617 44 S HA 0.453 4.914 4.470 -0.016 0.000 0.283 44 S C 0.103 174.498 174.600 -0.342 0.000 1.189 44 S CA -0.893 56.981 58.200 -0.543 0.000 1.036 44 S CB 1.439 64.257 63.200 -0.636 0.000 1.014 44 S HN 0.079 nan 8.310 nan 0.000 0.522 45 R N 0.680 121.043 120.500 -0.229 0.000 2.594 45 R HA 0.212 4.542 4.340 -0.016 0.000 0.272 45 R C 0.480 176.757 176.300 -0.040 0.000 1.074 45 R CA -0.261 55.773 56.100 -0.110 0.000 1.105 45 R CB 0.176 30.435 30.300 -0.067 0.000 1.008 45 R HN 0.828 nan 8.270 nan 0.000 0.472 46 F N 1.056 120.948 119.950 -0.097 0.000 2.163 46 F HA -0.105 4.412 4.527 -0.016 0.000 0.297 46 F C 0.683 176.470 175.800 -0.023 0.000 1.094 46 F CA 0.988 58.952 58.000 -0.059 0.000 1.290 46 F CB 0.413 39.389 39.000 -0.042 0.000 1.017 46 F HN 0.554 nan 8.300 nan 0.000 0.483 47 S N -1.898 113.911 115.700 0.182 0.000 2.570 47 S HA 0.472 4.932 4.470 -0.016 0.000 0.270 47 S C -1.739 172.982 174.600 0.201 0.000 1.149 47 S CA -0.660 57.612 58.200 0.120 0.000 0.837 47 S CB 2.153 65.476 63.200 0.204 0.000 1.124 47 S HN 0.192 nan 8.310 nan 0.000 0.465 48 Y N 1.232 121.531 120.300 -0.002 0.000 2.441 48 Y HA 0.488 5.029 4.550 -0.015 0.000 0.334 48 Y C -0.528 175.373 175.900 0.002 0.000 1.061 48 Y CA -0.863 57.238 58.100 0.002 0.000 1.032 48 Y CB 1.263 39.716 38.460 -0.011 0.000 1.266 48 Y HN 0.856 nan 8.280 nan 0.000 0.441 49 K N 4.337 124.397 120.400 -0.566 0.000 3.156 49 K HA -0.206 4.105 4.320 -0.016 0.000 0.266 49 K C 0.843 177.333 176.600 -0.183 0.000 0.966 49 K CA 1.241 57.264 56.287 -0.440 0.000 0.719 49 K CB -1.760 30.401 32.500 -0.566 0.000 1.333 49 K HN 1.581 nan 8.250 nan 0.000 0.468 50 G N -0.301 108.440 108.800 -0.099 0.000 2.166 50 G HA2 -0.354 3.596 3.960 -0.016 0.000 0.260 50 G HA3 -0.354 3.596 3.960 -0.016 0.000 0.260 50 G C -0.088 174.798 174.900 -0.024 0.000 0.986 50 G CA 1.144 46.220 45.100 -0.041 0.000 0.683 50 G HN 0.420 nan 8.290 nan 0.000 0.527 51 K N -0.439 119.947 120.400 -0.023 0.000 2.316 51 K HA 0.538 4.849 4.320 -0.016 0.000 0.251 51 K C 0.205 176.792 176.600 -0.021 0.000 0.934 51 K CA -1.201 55.075 56.287 -0.018 0.000 0.802 51 K CB 2.018 34.509 32.500 -0.014 0.000 1.171 51 K HN 0.156 nan 8.250 nan 0.000 0.426 52 R N 1.072 121.530 120.500 -0.070 0.000 2.623 52 R HA 0.062 4.392 4.340 -0.016 0.000 0.271 52 R C -0.806 175.398 176.300 -0.160 0.000 1.043 52 R CA 0.204 56.195 56.100 -0.181 0.000 1.083 52 R CB 0.193 30.350 30.300 -0.239 0.000 0.974 52 R HN 0.661 nan 8.270 nan 0.000 0.436 53 C N 6.588 125.758 119.300 -0.216 0.000 2.364 53 C HA 0.569 5.019 4.460 -0.016 0.000 0.356 53 C C -1.947 172.931 174.990 -0.187 0.000 1.201 53 C CA -1.253 57.674 59.018 -0.152 0.000 2.227 53 C CB 0.959 28.624 27.740 -0.125 0.000 2.387 53 C HN 0.765 nan 8.230 nan 0.000 0.546 54 P HA 0.238 nan 4.420 nan 0.000 0.274 54 P C -0.233 177.013 177.300 -0.090 0.000 1.231 54 P CA 0.243 63.282 63.100 -0.102 0.000 0.790 54 P CB 0.577 32.239 31.700 -0.063 0.000 0.951 55 T N -1.424 113.088 114.554 -0.070 0.000 2.874 55 T HA 0.149 4.490 4.350 -0.016 0.000 0.281 55 T C 1.464 176.165 174.700 0.002 0.000 0.994 55 T CA -0.519 61.567 62.100 -0.023 0.000 1.015 55 T CB -0.176 68.682 68.868 -0.016 0.000 1.028 55 T HN 0.433 nan 8.240 nan 0.000 0.523 56 C N 0.723 120.038 119.300 0.025 0.000 2.363 56 C HA -0.163 4.288 4.460 -0.016 0.000 0.274 56 C C 2.613 177.530 174.990 -0.122 0.000 1.183 56 C CA 1.549 60.528 59.018 -0.066 0.000 1.771 56 C CB -1.929 25.727 27.740 -0.140 0.000 2.059 56 C HN 1.077 nan 8.230 nan 0.000 0.455 57 H N 0.321 119.338 119.070 -0.088 0.000 2.352 57 H HA -0.128 4.419 4.556 -0.015 0.000 0.299 57 H C 2.025 177.306 175.328 -0.078 0.000 1.097 57 H CA 2.191 58.175 56.048 -0.107 0.000 1.311 57 H CB -0.392 29.240 29.762 -0.216 0.000 1.377 57 H HN 0.645 nan 8.280 nan 0.000 0.504 58 N N -0.002 118.723 118.700 0.041 0.000 2.166 58 N HA -0.135 4.596 4.740 -0.016 0.000 0.186 58 N C 1.602 177.105 175.510 -0.011 0.000 1.019 58 N CA 0.983 54.033 53.050 0.000 0.000 0.856 58 N CB -0.020 38.446 38.487 -0.034 0.000 0.993 58 N HN 0.255 nan 8.380 nan 0.000 0.426 59 I N 0.740 121.297 120.570 -0.022 0.000 2.151 59 I HA -0.289 3.872 4.170 -0.016 0.000 0.243 59 I C 1.756 177.861 176.117 -0.019 0.000 1.080 59 I CA 1.248 62.532 61.300 -0.028 0.000 1.339 59 I CB -0.192 37.783 38.000 -0.040 0.000 1.039 59 I HN 0.108 nan 8.210 nan 0.000 0.409 60 I N 0.516 121.076 120.570 -0.017 0.000 2.233 60 I HA -0.258 3.903 4.170 -0.016 0.000 0.243 60 I C 2.052 178.182 176.117 0.021 0.000 1.093 60 I CA 1.475 62.776 61.300 0.002 0.000 1.380 60 I CB -0.596 37.408 38.000 0.007 0.000 1.067 60 I HN 0.151 nan 8.210 nan 0.000 0.413 61 D N 0.817 121.235 120.400 0.030 0.000 2.116 61 D HA -0.186 4.445 4.640 -0.016 0.000 0.193 61 D C 1.595 177.906 176.300 0.019 0.000 0.998 61 D CA 1.328 55.348 54.000 0.033 0.000 0.836 61 D CB -0.519 40.302 40.800 0.033 0.000 0.951 61 D HN 0.333 nan 8.370 nan 0.000 0.449 62 N N 0.139 118.843 118.700 0.007 0.000 2.398 62 N HA 0.008 4.739 4.740 -0.016 0.000 0.188 62 N C 0.565 176.075 175.510 0.000 0.000 1.122 62 N CA 0.001 53.052 53.050 0.001 0.000 0.866 62 N CB -0.052 38.430 38.487 -0.008 0.000 0.970 62 N HN 0.365 nan 8.380 nan 0.000 0.462 63 C N 0.802 120.103 119.300 0.002 0.000 2.480 63 C HA 0.328 4.778 4.460 -0.016 0.000 0.358 63 C C 2.012 177.004 174.990 0.004 0.000 1.309 63 C CA -0.990 58.028 59.018 0.000 0.000 2.465 63 C CB 1.109 28.848 27.740 -0.002 0.000 2.379 63 C HN 0.385 nan 8.230 nan 0.000 0.642 64 K N 0.503 120.904 120.400 0.002 0.000 2.439 64 K HA 0.004 4.315 4.320 -0.016 0.000 0.197 64 K C 0.898 177.502 176.600 0.007 0.000 1.041 64 K CA 1.298 57.587 56.287 0.003 0.000 0.970 64 K CB -0.318 32.182 32.500 0.000 0.000 0.773 64 K HN 0.831 nan 8.250 nan 0.000 0.479 65 L N 1.982 123.210 121.223 0.009 0.000 2.653 65 L HA 0.188 4.518 4.340 -0.016 0.000 0.232 65 L C -0.360 176.522 176.870 0.020 0.000 1.169 65 L CA -0.430 54.418 54.840 0.013 0.000 0.951 65 L CB 0.730 42.798 42.059 0.015 0.000 1.181 65 L HN -0.082 nan 8.230 nan 0.000 0.460 66 V N -1.099 118.827 119.914 0.020 0.000 2.638 66 V HA 0.246 4.356 4.120 -0.016 0.000 0.306 66 V C 0.375 176.481 176.094 0.021 0.000 1.052 66 V CA -0.835 61.480 62.300 0.025 0.000 0.885 66 V CB 2.130 33.971 31.823 0.030 0.000 0.999 66 V HN 0.279 nan 8.190 nan 0.000 0.424 67 T N -0.252 114.316 114.554 0.022 0.000 2.860 67 T HA 0.101 4.442 4.350 -0.016 0.000 0.299 67 T C 0.855 175.566 174.700 0.018 0.000 1.045 67 T CA -0.213 61.898 62.100 0.019 0.000 1.071 67 T CB 0.719 69.598 68.868 0.019 0.000 0.985 67 T HN 0.598 nan 8.240 nan 0.000 0.537 68 D N 0.504 120.913 120.400 0.014 0.000 2.149 68 D HA -0.126 4.504 4.640 -0.016 0.000 0.194 68 D C 1.865 178.174 176.300 0.016 0.000 1.001 68 D CA 1.677 55.685 54.000 0.013 0.000 0.849 68 D CB -0.217 40.589 40.800 0.010 0.000 0.939 68 D HN 0.872 nan 8.370 nan 0.000 0.449 69 E N -0.224 119.986 120.200 0.017 0.000 2.152 69 E HA -0.094 4.246 4.350 -0.016 0.000 0.192 69 E C 1.963 178.578 176.600 0.025 0.000 0.983 69 E CA 0.588 57.000 56.400 0.019 0.000 0.818 69 E CB -0.437 29.274 29.700 0.019 0.000 0.758 69 E HN 0.289 nan 8.360 nan 0.000 0.467 70 C N -0.013 119.304 119.300 0.028 0.000 2.475 70 C HA 0.169 4.619 4.460 -0.016 0.000 0.279 70 C C 2.714 177.727 174.990 0.038 0.000 1.322 70 C CA 0.985 60.025 59.018 0.036 0.000 1.734 70 C CB -0.885 26.879 27.740 0.039 0.000 2.005 70 C HN 0.483 nan 8.230 nan 0.000 0.495 71 R N 0.341 120.860 120.500 0.032 0.000 2.092 71 R HA -0.081 4.250 4.340 -0.016 0.000 0.231 71 R C 2.602 178.919 176.300 0.029 0.000 1.119 71 R CA 1.378 57.496 56.100 0.030 0.000 0.970 71 R CB -0.490 29.823 30.300 0.022 0.000 0.864 71 R HN 0.566 nan 8.270 nan 0.000 0.440 72 R N 0.663 121.177 120.500 0.024 0.000 2.083 72 R HA -0.136 4.195 4.340 -0.016 0.000 0.237 72 R C 1.916 178.233 176.300 0.027 0.000 1.137 72 R CA 1.911 58.023 56.100 0.021 0.000 0.951 72 R CB 0.005 30.314 30.300 0.016 0.000 0.851 72 R HN 0.141 nan 8.270 nan 0.000 0.434 73 K N 0.099 120.519 120.400 0.034 0.000 2.147 73 K HA -0.122 4.188 4.320 -0.016 0.000 0.205 73 K C 2.070 178.705 176.600 0.058 0.000 1.049 73 K CA 1.166 57.478 56.287 0.043 0.000 0.936 73 K CB -0.040 32.488 32.500 0.046 0.000 0.722 73 K HN 0.223 nan 8.250 nan 0.000 0.446 74 L N 0.281 121.540 121.223 0.060 0.000 2.072 74 L HA -0.160 4.170 4.340 -0.016 0.000 0.205 74 L C 2.302 179.222 176.870 0.084 0.000 1.079 74 L CA 0.482 55.370 54.840 0.080 0.000 0.752 74 L CB -0.239 41.862 42.059 0.071 0.000 0.906 74 L HN 0.152 nan 8.230 nan 0.000 0.436 75 L N -0.269 120.986 121.223 0.054 0.000 2.056 75 L HA -0.224 4.107 4.340 -0.016 0.000 0.207 75 L C 2.529 179.415 176.870 0.026 0.000 1.078 75 L CA 1.619 56.483 54.840 0.040 0.000 0.749 75 L CB -0.434 41.636 42.059 0.019 0.000 0.901 75 L HN 0.220 nan 8.230 nan 0.000 0.433 76 Q N -0.775 119.038 119.800 0.022 0.000 2.112 76 Q HA -0.236 4.095 4.340 -0.016 0.000 0.206 76 Q C 2.186 178.185 176.000 -0.002 0.000 0.987 76 Q CA 2.331 58.137 55.803 0.004 0.000 0.858 76 Q CB -0.240 28.503 28.738 0.009 0.000 0.905 76 Q HN 0.580 nan 8.270 nan 0.000 0.420 77 L N 0.165 121.416 121.223 0.047 0.000 1.961 77 L HA -0.231 4.100 4.340 -0.016 0.000 0.210 77 L C 2.526 179.381 176.870 -0.024 0.000 1.072 77 L CA 1.777 56.668 54.840 0.085 0.000 0.749 77 L CB -0.480 41.678 42.059 0.164 0.000 0.889 77 L HN 0.181 nan 8.230 nan 0.000 0.432 78 K N -0.001 120.443 120.400 0.074 0.000 2.360 78 K HA -0.215 4.096 4.320 -0.016 0.000 0.201 78 K C 1.917 178.505 176.600 -0.019 0.000 1.046 78 K CA 1.467 57.827 56.287 0.122 0.000 0.940 78 K CB 0.095 32.757 32.500 0.269 0.000 0.748 78 K HN 0.546 nan 8.250 nan 0.000 0.465 79 E N 0.147 120.319 120.200 -0.047 0.000 2.060 79 E HA -0.186 4.155 4.350 -0.016 0.000 0.189 79 E C 1.953 178.473 176.600 -0.134 0.000 0.974 79 E CA 0.543 56.913 56.400 -0.050 0.000 0.808 79 E CB -0.294 29.386 29.700 -0.034 0.000 0.768 79 E HN 0.126 nan 8.360 nan 0.000 0.453 80 K N 0.344 120.614 120.400 -0.217 0.000 2.032 80 K HA -0.179 4.132 4.320 -0.016 0.000 0.209 80 K C 1.883 178.171 176.600 -0.520 0.000 1.048 80 K CA 1.644 57.715 56.287 -0.360 0.000 0.927 80 K CB -0.235 31.997 32.500 -0.447 0.000 0.712 80 K HN 0.221 nan 8.250 nan 0.000 0.441 81 Y N -1.089 118.834 120.300 -0.627 0.000 2.475 81 Y HA -0.136 4.405 4.550 -0.015 0.000 0.289 81 Y C 2.110 177.515 175.900 -0.826 0.000 1.121 81 Y CA 0.854 58.425 58.100 -0.882 0.000 1.257 81 Y CB -0.160 37.345 38.460 -1.592 0.000 1.026 81 Y HN 0.197 nan 8.280 nan 0.000 0.555 82 Y N 0.460 120.369 120.300 -0.652 0.000 2.200 82 Y HA -0.211 4.329 4.550 -0.016 0.000 0.290 82 Y C 2.423 178.260 175.900 -0.105 0.000 1.137 82 Y CA 1.034 59.006 58.100 -0.213 0.000 1.163 82 Y CB -0.617 37.829 38.460 -0.024 0.000 0.988 82 Y HN 0.045 nan 8.280 nan 0.000 0.518 83 A N 0.290 123.015 122.820 -0.159 0.000 1.986 83 A HA -0.218 4.093 4.320 -0.016 0.000 0.220 83 A C 2.243 179.686 177.584 -0.236 0.000 1.171 83 A CA 2.239 54.166 52.037 -0.184 0.000 0.640 83 A CB -1.101 17.809 19.000 -0.150 0.000 0.811 83 A HN 0.601 nan 8.150 nan 0.000 0.451 84 I N -1.319 119.096 120.570 -0.258 0.000 2.400 84 I HA -0.152 4.008 4.170 -0.016 0.000 0.248 84 I C 2.460 178.507 176.117 -0.116 0.000 1.109 84 I CA 1.224 62.382 61.300 -0.237 0.000 1.425 84 I CB -0.331 37.462 38.000 -0.344 0.000 1.094 84 I HN 0.515 nan 8.210 nan 0.000 0.425 85 E N 1.310 121.478 120.200 -0.054 0.000 2.086 85 E HA -0.235 4.105 4.350 -0.016 0.000 0.200 85 E C 1.699 178.297 176.600 -0.004 0.000 1.012 85 E CA 2.179 58.635 56.400 0.093 0.000 0.812 85 E CB 0.099 29.883 29.700 0.139 0.000 0.743 85 E HN 0.408 nan 8.360 nan 0.000 0.453 86 V N -0.853 118.922 119.914 -0.232 0.000 3.331 86 V HA 0.165 4.276 4.120 -0.016 0.000 0.332 86 V C 0.279 176.306 176.094 -0.112 0.000 1.341 86 V CA -0.173 62.016 62.300 -0.185 0.000 1.218 86 V CB -0.047 31.574 31.823 -0.338 0.000 1.152 86 V HN 0.067 nan 8.190 nan 0.000 0.445 87 D N 3.031 123.373 120.400 -0.097 0.000 2.371 87 D HA 0.172 4.803 4.640 -0.016 0.000 0.256 87 D C -1.192 175.081 176.300 -0.045 0.000 1.193 87 D CA -1.198 52.754 54.000 -0.080 0.000 0.881 87 D CB 2.282 43.021 40.800 -0.102 0.000 1.143 87 D HN 0.252 nan 8.370 nan 0.000 0.473 88 P HA -0.099 nan 4.420 nan 0.000 0.222 88 P C 1.403 178.690 177.300 -0.020 0.000 1.153 88 P CA 0.583 63.672 63.100 -0.018 0.000 0.798 88 P CB 0.195 31.887 31.700 -0.014 0.000 0.796 89 V N -3.310 116.586 119.914 -0.030 0.000 3.174 89 V HA 0.139 4.250 4.120 -0.016 0.000 0.254 89 V C 1.125 177.201 176.094 -0.029 0.000 1.120 89 V CA 0.288 62.571 62.300 -0.028 0.000 1.114 89 V CB -1.138 30.668 31.823 -0.029 0.000 0.756 89 V HN -0.158 nan 8.190 nan 0.000 0.467 90 L N 3.255 124.455 121.223 -0.038 0.000 2.367 90 L HA 0.335 4.666 4.340 -0.016 0.000 0.275 90 L C 1.023 177.872 176.870 -0.034 0.000 1.129 90 L CA 0.370 55.190 54.840 -0.033 0.000 0.839 90 L CB 1.114 43.145 42.059 -0.047 0.000 1.133 90 L HN 0.495 nan 8.230 nan 0.000 0.453 91 T N -0.569 113.967 114.554 -0.029 0.000 2.828 91 T HA 0.154 4.495 4.350 -0.016 0.000 0.290 91 T C 1.357 176.009 174.700 -0.079 0.000 1.019 91 T CA -0.415 61.657 62.100 -0.046 0.000 1.031 91 T CB 1.418 70.265 68.868 -0.035 0.000 1.001 91 T HN 0.426 nan 8.240 nan 0.000 0.531 92 V N -0.762 119.072 119.914 -0.133 0.000 2.515 92 V HA -0.006 4.105 4.120 -0.016 0.000 0.250 92 V C 2.478 178.510 176.094 -0.104 0.000 1.058 92 V CA 1.850 63.995 62.300 -0.258 0.000 1.064 92 V CB -1.482 30.117 31.823 -0.374 0.000 0.675 92 V HN 0.952 nan 8.190 nan 0.000 0.461 93 E N 1.610 121.768 120.200 -0.070 0.000 2.086 93 E HA -0.295 4.046 4.350 -0.016 0.000 0.205 93 E C 2.089 178.698 176.600 0.015 0.000 1.027 93 E CA 2.681 59.044 56.400 -0.061 0.000 0.830 93 E CB -0.422 29.242 29.700 -0.060 0.000 0.751 93 E HN 0.831 nan 8.360 nan 0.000 0.456 94 E N -0.313 119.910 120.200 0.038 0.000 2.072 94 E HA -0.123 4.217 4.350 -0.016 0.000 0.190 94 E C 2.128 178.876 176.600 0.246 0.000 0.982 94 E CA 1.090 57.563 56.400 0.121 0.000 0.803 94 E CB -0.064 29.699 29.700 0.105 0.000 0.755 94 E HN 0.179 nan 8.360 nan 0.000 0.453 95 K N 0.214 120.714 120.400 0.165 0.000 2.032 95 K HA -0.212 4.098 4.320 -0.016 0.000 0.209 95 K C 1.915 178.715 176.600 0.333 0.000 1.048 95 K CA 1.355 57.787 56.287 0.242 0.000 0.927 95 K CB -0.379 32.126 32.500 0.009 0.000 0.712 95 K HN 0.090 nan 8.250 nan 0.000 0.441 96 Y N 1.044 121.384 120.300 0.068 0.000 2.038 96 Y HA -0.300 4.241 4.550 -0.016 0.000 0.266 96 Y C -0.844 175.085 175.900 0.047 0.000 1.220 96 Y CA 2.310 60.462 58.100 0.085 0.000 1.107 96 Y CB -1.213 37.281 38.460 0.057 0.000 0.932 96 Y HN 0.125 nan 8.280 nan 0.000 0.500 97 P HA -0.192 nan 4.420 nan 0.000 0.216 97 P C 1.068 178.341 177.300 -0.046 0.000 1.150 97 P CA 2.069 65.163 63.100 -0.010 0.000 0.837 97 P CB -0.277 31.319 31.700 -0.175 0.000 0.786 98 Y N -1.870 118.528 120.300 0.164 0.000 2.242 98 Y HA -0.129 4.412 4.550 -0.016 0.000 0.291 98 Y C 2.563 178.595 175.900 0.221 0.000 1.137 98 Y CA 0.922 59.182 58.100 0.266 0.000 1.181 98 Y CB -1.062 37.578 38.460 0.300 0.000 0.989 98 Y HN -0.129 nan 8.280 nan 0.000 0.527 99 M N -0.662 119.124 119.600 0.309 0.000 2.086 99 M HA -0.208 4.262 4.480 -0.016 0.000 0.261 99 M C 2.210 178.479 176.300 -0.052 0.000 1.067 99 M CA 1.250 56.640 55.300 0.150 0.000 1.116 99 M CB -1.018 31.529 32.600 -0.088 0.000 1.348 99 M HN 0.191 nan 8.290 nan 0.000 0.407 100 V N 0.112 119.931 119.914 -0.157 0.000 2.255 100 V HA -0.293 3.818 4.120 -0.016 0.000 0.247 100 V C 2.291 178.368 176.094 -0.028 0.000 1.051 100 V CA 2.156 64.389 62.300 -0.112 0.000 1.018 100 V CB -0.767 31.033 31.823 -0.038 0.000 0.641 100 V HN 0.494 nan 8.190 nan 0.000 0.445 101 E N -1.029 119.166 120.200 -0.008 0.000 2.097 101 E HA -0.294 4.047 4.350 -0.016 0.000 0.196 101 E C 2.000 178.490 176.600 -0.184 0.000 1.000 101 E CA 1.885 58.270 56.400 -0.026 0.000 0.804 101 E CB -0.224 29.531 29.700 0.092 0.000 0.740 101 E HN 0.681 nan 8.360 nan 0.000 0.454 102 W N 0.659 121.562 121.300 -0.660 0.000 2.311 102 W HA -0.267 4.384 4.660 -0.015 0.000 0.326 102 W C 1.800 178.027 176.519 -0.486 0.000 1.239 102 W CA 1.723 58.530 57.345 -0.897 0.000 1.258 102 W CB -1.331 27.710 29.460 -0.699 0.000 1.165 102 W HN 0.207 nan 8.180 nan 0.000 0.466 103 Y N 0.590 120.655 120.300 -0.393 0.000 2.207 103 Y HA -0.298 4.242 4.550 -0.016 0.000 0.287 103 Y C 2.741 178.330 175.900 -0.519 0.000 1.156 103 Y CA 2.516 60.221 58.100 -0.659 0.000 1.182 103 Y CB -0.817 37.287 38.460 -0.595 0.000 0.979 103 Y HN -0.123 nan 8.280 nan 0.000 0.521 104 T N -0.230 114.275 114.554 -0.083 0.000 2.777 104 T HA -0.157 4.183 4.350 -0.016 0.000 0.266 104 T C 1.725 176.431 174.700 0.011 0.000 1.040 104 T CA 1.424 63.522 62.100 -0.004 0.000 1.141 104 T CB -0.122 68.761 68.868 0.025 0.000 0.868 104 T HN 0.310 nan 8.240 nan 0.000 0.444 105 K N 1.248 121.639 120.400 -0.016 0.000 2.062 105 K HA 0.001 4.312 4.320 -0.016 0.000 0.205 105 K C 2.827 179.445 176.600 0.030 0.000 1.051 105 K CA 1.387 57.691 56.287 0.028 0.000 0.941 105 K CB -0.195 32.332 32.500 0.046 0.000 0.719 105 K HN 0.286 nan 8.250 nan 0.000 0.440 106 S N 0.908 116.581 115.700 -0.044 0.000 2.356 106 S HA -0.170 4.291 4.470 -0.016 0.000 0.223 106 S C 1.860 176.501 174.600 0.067 0.000 1.032 106 S CA 1.237 59.409 58.200 -0.047 0.000 1.005 106 S CB -0.684 62.357 63.200 -0.266 0.000 0.867 106 S HN 0.434 nan 8.310 nan 0.000 0.449 107 H N 1.004 120.069 119.070 -0.008 0.000 2.387 107 H HA 0.007 4.554 4.556 -0.015 0.000 0.299 107 H C 2.630 178.038 175.328 0.132 0.000 1.090 107 H CA 0.486 56.589 56.048 0.091 0.000 1.332 107 H CB -0.434 29.329 29.762 0.002 0.000 1.386 107 H HN 0.496 nan 8.280 nan 0.000 0.516 108 G N 0.801 109.723 108.800 0.204 0.000 2.440 108 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.218 108 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.218 108 G C 1.620 176.590 174.900 0.117 0.000 1.154 108 G CA 0.705 45.889 45.100 0.141 0.000 0.767 108 G HN 0.240 nan 8.290 nan 0.000 0.552 109 L N -0.139 121.152 121.223 0.113 0.000 2.109 109 L HA 0.095 4.426 4.340 -0.016 0.000 0.207 109 L C 2.849 179.778 176.870 0.099 0.000 1.086 109 L CA 0.268 55.163 54.840 0.093 0.000 0.760 109 L CB -0.276 41.833 42.059 0.083 0.000 0.910 109 L HN 0.194 nan 8.230 nan 0.000 0.437 110 L N -1.303 120.000 121.223 0.134 0.000 2.046 110 L HA -0.192 4.138 4.340 -0.016 0.000 0.208 110 L C 2.545 179.471 176.870 0.094 0.000 1.077 110 L CA 0.823 55.740 54.840 0.128 0.000 0.747 110 L CB -0.766 41.409 42.059 0.194 0.000 0.896 110 L HN 0.032 nan 8.230 nan 0.000 0.432 111 V N -0.118 119.859 119.914 0.105 0.000 2.255 111 V HA -0.343 3.768 4.120 -0.016 0.000 0.247 111 V C 2.532 178.655 176.094 0.049 0.000 1.051 111 V CA 1.967 64.302 62.300 0.059 0.000 1.018 111 V CB -0.597 31.267 31.823 0.068 0.000 0.641 111 V HN 0.502 nan 8.190 nan 0.000 0.445 112 Q N -0.796 119.039 119.800 0.058 0.000 2.181 112 Q HA -0.237 4.093 4.340 -0.016 0.000 0.205 112 Q C 2.295 178.321 176.000 0.042 0.000 0.980 112 Q CA 1.302 57.133 55.803 0.047 0.000 0.862 112 Q CB -0.206 28.561 28.738 0.048 0.000 0.905 112 Q HN 0.607 nan 8.270 nan 0.000 0.429 113 Q N -0.478 119.350 119.800 0.047 0.000 2.291 113 Q HA -0.018 4.312 4.340 -0.016 0.000 0.205 113 Q C 0.710 176.733 176.000 0.038 0.000 0.970 113 Q CA 0.903 56.731 55.803 0.042 0.000 0.876 113 Q CB 0.097 28.862 28.738 0.046 0.000 0.935 113 Q HN 0.431 nan 8.270 nan 0.000 0.455 114 A N 0.545 123.388 122.820 0.040 0.000 2.876 114 A HA -0.179 4.131 4.320 -0.016 0.000 0.287 114 A C 0.028 177.644 177.584 0.053 0.000 1.455 114 A CA 0.132 52.194 52.037 0.042 0.000 0.744 114 A CB -2.386 16.635 19.000 0.035 0.000 1.041 114 A HN 0.354 nan 8.150 nan 0.000 0.500 115 L N -0.235 121.025 121.223 0.062 0.000 2.490 115 L HA 0.312 4.643 4.340 -0.016 0.000 0.274 115 L C -1.954 174.983 176.870 0.112 0.000 1.201 115 L CA -1.465 53.419 54.840 0.075 0.000 0.869 115 L CB 0.024 42.129 42.059 0.078 0.000 1.123 115 L HN 0.212 nan 8.230 nan 0.000 0.484 116 P HA 0.111 nan 4.420 nan 0.000 0.282 116 P C 0.058 177.317 177.300 -0.069 0.000 1.274 116 P CA -0.651 62.447 63.100 -0.003 0.000 0.770 116 P CB 1.167 32.848 31.700 -0.031 0.000 0.867 117 K N 4.896 125.114 120.400 -0.303 0.000 2.144 117 K HA -0.256 4.055 4.320 -0.016 0.000 0.209 117 K C 1.522 177.929 176.600 -0.322 0.000 1.047 117 K CA 2.436 58.319 56.287 -0.673 0.000 0.927 117 K CB -1.120 30.504 32.500 -1.460 0.000 0.716 117 K HN 0.371 nan 8.250 nan 0.000 0.454 118 A N 0.025 122.708 122.820 -0.229 0.000 2.206 118 A HA 0.011 4.321 4.320 -0.016 0.000 0.211 118 A C 1.479 179.007 177.584 -0.093 0.000 1.158 118 A CA 0.885 52.833 52.037 -0.148 0.000 0.761 118 A CB -0.158 18.769 19.000 -0.121 0.000 0.801 118 A HN 0.267 nan 8.150 nan 0.000 0.473 119 K N -0.456 119.899 120.400 -0.075 0.000 2.358 119 K HA 0.288 4.599 4.320 -0.016 0.000 0.197 119 K C 1.222 177.802 176.600 -0.034 0.000 1.025 119 K CA -0.086 56.175 56.287 -0.044 0.000 1.104 119 K CB 0.103 32.587 32.500 -0.027 0.000 0.855 119 K HN 0.470 nan 8.250 nan 0.000 0.531 120 L N 0.976 122.175 121.223 -0.040 0.000 2.012 120 L HA -0.200 4.131 4.340 -0.016 0.000 0.210 120 L C 2.561 179.410 176.870 -0.034 0.000 1.073 120 L CA 1.249 56.072 54.840 -0.028 0.000 0.748 120 L CB -0.506 41.541 42.059 -0.020 0.000 0.891 120 L HN 0.080 nan 8.230 nan 0.000 0.431 121 K N 0.817 121.194 120.400 -0.040 0.000 2.077 121 K HA -0.262 4.049 4.320 -0.016 0.000 0.213 121 K C 1.912 178.493 176.600 -0.032 0.000 1.051 121 K CA 2.111 58.376 56.287 -0.037 0.000 0.929 121 K CB -0.165 32.313 32.500 -0.037 0.000 0.715 121 K HN 0.447 nan 8.250 nan 0.000 0.451 122 E N -0.002 120.181 120.200 -0.029 0.000 2.072 122 E HA -0.131 4.209 4.350 -0.016 0.000 0.191 122 E C 2.092 178.678 176.600 -0.023 0.000 0.985 122 E CA 0.829 57.215 56.400 -0.024 0.000 0.801 122 E CB -0.063 29.625 29.700 -0.021 0.000 0.750 122 E HN 0.164 nan 8.360 nan 0.000 0.452 123 I N 0.804 121.360 120.570 -0.023 0.000 2.127 123 I HA -0.230 3.931 4.170 -0.016 0.000 0.241 123 I C 2.361 178.461 176.117 -0.027 0.000 1.075 123 I CA 1.081 62.368 61.300 -0.021 0.000 1.334 123 I CB -1.098 36.891 38.000 -0.018 0.000 1.040 123 I HN 0.013 nan 8.210 nan 0.000 0.405 124 V N 1.315 121.208 119.914 -0.035 0.000 2.287 124 V HA -0.287 3.823 4.120 -0.016 0.000 0.248 124 V C 2.809 178.880 176.094 -0.038 0.000 1.053 124 V CA 1.831 64.105 62.300 -0.043 0.000 1.027 124 V CB -1.271 30.518 31.823 -0.057 0.000 0.646 124 V HN 0.484 nan 8.190 nan 0.000 0.447 125 A N 0.757 123.558 122.820 -0.033 0.000 1.948 125 A HA -0.255 4.056 4.320 -0.016 0.000 0.220 125 A C 2.025 179.595 177.584 -0.023 0.000 1.177 125 A CA 2.035 54.055 52.037 -0.027 0.000 0.636 125 A CB -0.425 18.561 19.000 -0.022 0.000 0.815 125 A HN 0.826 nan 8.150 nan 0.000 0.449 126 E N 0.233 120.421 120.200 -0.021 0.000 2.501 126 E HA 0.175 4.515 4.350 -0.016 0.000 0.200 126 E C 0.486 177.076 176.600 -0.017 0.000 1.016 126 E CA 0.288 56.678 56.400 -0.016 0.000 0.921 126 E CB -0.089 29.604 29.700 -0.012 0.000 1.034 126 E HN 0.555 nan 8.360 nan 0.000 0.468 127 S N 0.576 116.263 115.700 -0.023 0.000 2.713 127 S HA 0.166 4.626 4.470 -0.016 0.000 0.277 127 S C 0.362 174.947 174.600 -0.026 0.000 1.168 127 S CA -0.682 57.503 58.200 -0.025 0.000 0.994 127 S CB 0.921 64.103 63.200 -0.031 0.000 1.054 127 S HN 0.086 nan 8.310 nan 0.000 0.555 128 D N 0.422 120.805 120.400 -0.028 0.000 2.491 128 D HA 0.167 4.798 4.640 -0.016 0.000 0.228 128 D C 0.207 176.476 176.300 -0.052 0.000 1.183 128 D CA -0.184 53.800 54.000 -0.027 0.000 0.827 128 D CB 0.140 40.934 40.800 -0.010 0.000 0.989 128 D HN 0.292 nan 8.370 nan 0.000 0.494 129 V N 1.137 121.016 119.914 -0.059 0.000 2.673 129 V HA 0.072 4.182 4.120 -0.016 0.000 0.303 129 V C -0.084 175.939 176.094 -0.119 0.000 1.046 129 V CA 0.457 62.713 62.300 -0.074 0.000 1.126 129 V CB 0.741 32.537 31.823 -0.044 0.000 0.934 129 V HN 0.116 nan 8.190 nan 0.000 0.487 130 M N 7.055 126.560 119.600 -0.158 0.000 2.378 130 M HA 0.459 4.929 4.480 -0.016 0.000 0.289 130 M C -1.162 174.983 176.300 -0.258 0.000 1.136 130 M CA -0.448 54.714 55.300 -0.229 0.000 0.917 130 M CB 2.147 34.573 32.600 -0.290 0.000 1.669 130 M HN 0.424 nan 8.290 nan 0.000 0.461 131 L N 1.948 122.977 121.223 -0.323 0.000 2.343 131 L HA 0.420 4.751 4.340 -0.016 0.000 0.275 131 L C 0.252 177.006 176.870 -0.194 0.000 1.056 131 L CA -0.902 53.721 54.840 -0.361 0.000 0.804 131 L CB 1.262 42.904 42.059 -0.695 0.000 1.203 131 L HN 0.601 nan 8.230 nan 0.000 0.440 132 K N 1.554 121.863 120.400 -0.152 0.000 2.518 132 K HA -0.043 4.268 4.320 -0.016 0.000 0.276 132 K C 0.110 176.777 176.600 0.111 0.000 0.974 132 K CA 0.333 56.583 56.287 -0.063 0.000 0.986 132 K CB 0.212 32.619 32.500 -0.154 0.000 0.901 132 K HN 0.377 nan 8.250 nan 0.000 0.497 133 E N 0.555 120.813 120.200 0.096 0.000 2.452 133 E HA -0.035 4.305 4.350 -0.016 0.000 0.261 133 E C 0.668 177.338 176.600 0.117 0.000 0.987 133 E CA 1.274 57.750 56.400 0.126 0.000 0.926 133 E CB 0.291 30.044 29.700 0.087 0.000 0.934 133 E HN 0.812 nan 8.360 nan 0.000 0.452 134 G N 3.181 112.030 108.800 0.082 0.000 2.132 134 G HA2 -0.339 3.612 3.960 -0.016 0.000 0.234 134 G HA3 -0.339 3.612 3.960 -0.016 0.000 0.234 134 G C 0.425 175.372 174.900 0.078 0.000 0.989 134 G CA 0.662 45.783 45.100 0.035 0.000 0.676 134 G HN 0.719 nan 8.290 nan 0.000 0.522 135 Y N -0.176 120.203 120.300 0.131 0.000 2.242 135 Y HA 0.250 4.790 4.550 -0.017 0.000 0.291 135 Y C 2.180 178.320 175.900 0.401 0.000 1.137 135 Y CA 1.589 59.849 58.100 0.266 0.000 1.181 135 Y CB -0.522 38.108 38.460 0.285 0.000 0.989 135 Y HN 0.321 nan 8.280 nan 0.000 0.527 136 E N 1.088 120.990 120.200 -0.496 0.000 2.038 136 E HA -0.223 4.117 4.350 -0.016 0.000 0.195 136 E C 2.072 178.737 176.600 0.107 0.000 1.000 136 E CA 1.456 57.780 56.400 -0.127 0.000 0.803 136 E CB -0.467 29.077 29.700 -0.260 0.000 0.750 136 E HN 0.557 nan 8.360 nan 0.000 0.448 137 N N -0.394 118.333 118.700 0.045 0.000 2.104 137 N HA -0.188 4.542 4.740 -0.016 0.000 0.190 137 N C 1.689 177.294 175.510 0.158 0.000 1.024 137 N CA 0.937 54.042 53.050 0.091 0.000 0.853 137 N CB -0.136 38.389 38.487 0.064 0.000 1.008 137 N HN 0.071 nan 8.380 nan 0.000 0.424 138 F N 1.209 121.178 119.950 0.032 0.000 1.997 138 F HA -0.180 4.338 4.527 -0.015 0.000 0.296 138 F C 2.001 177.794 175.800 -0.012 0.000 1.160 138 F CA 1.645 59.624 58.000 -0.035 0.000 1.176 138 F CB -0.988 37.933 39.000 -0.131 0.000 0.964 138 F HN -0.065 nan 8.300 nan 0.000 0.484 139 F N 0.930 121.024 119.950 0.240 0.000 2.202 139 F HA -0.203 4.315 4.527 -0.015 0.000 0.301 139 F C 2.339 178.229 175.800 0.150 0.000 1.082 139 F CA 1.710 59.822 58.000 0.187 0.000 1.313 139 F CB -0.854 38.373 39.000 0.378 0.000 1.024 139 F HN 0.061 nan 8.300 nan 0.000 0.495 140 D N -0.273 120.296 120.400 0.281 0.000 2.149 140 D HA -0.105 4.525 4.640 -0.016 0.000 0.201 140 D C 2.246 178.562 176.300 0.026 0.000 0.972 140 D CA 0.783 54.842 54.000 0.098 0.000 0.835 140 D CB -0.237 40.620 40.800 0.095 0.000 0.966 140 D HN 0.080 nan 8.370 nan 0.000 0.476 141 K N 0.472 120.895 120.400 0.038 0.000 2.097 141 K HA -0.021 4.290 4.320 -0.016 0.000 0.206 141 K C 2.236 178.879 176.600 0.071 0.000 1.049 141 K CA 0.405 56.727 56.287 0.057 0.000 0.933 141 K CB -0.270 32.249 32.500 0.032 0.000 0.717 141 K HN 0.241 nan 8.250 nan 0.000 0.442 142 L N 0.542 121.743 121.223 -0.037 0.000 2.131 142 L HA -0.163 4.167 4.340 -0.016 0.000 0.206 142 L C 2.667 179.561 176.870 0.040 0.000 1.087 142 L CA 0.849 55.665 54.840 -0.039 0.000 0.767 142 L CB -0.358 41.588 42.059 -0.188 0.000 0.917 142 L HN 0.117 nan 8.230 nan 0.000 0.441 143 Q N 0.705 120.517 119.800 0.020 0.000 2.046 143 Q HA -0.232 4.099 4.340 -0.016 0.000 0.200 143 Q C 2.088 178.058 176.000 -0.050 0.000 0.975 143 Q CA 1.685 57.472 55.803 -0.026 0.000 0.836 143 Q CB -0.291 28.303 28.738 -0.241 0.000 0.896 143 Q HN 0.426 nan 8.270 nan 0.000 0.428 144 Q N -1.053 118.702 119.800 -0.075 0.000 2.368 144 Q HA -0.177 4.153 4.340 -0.016 0.000 0.210 144 Q C 0.573 176.401 176.000 -0.288 0.000 0.982 144 Q CA 1.411 57.117 55.803 -0.160 0.000 0.884 144 Q CB -0.036 28.604 28.738 -0.162 0.000 0.933 144 Q HN 0.635 nan 8.270 nan 0.000 0.460 145 H N -1.881 117.173 119.070 -0.026 0.000 2.785 145 H HA 0.238 4.785 4.556 -0.015 0.000 0.268 145 H C -0.197 175.129 175.328 -0.003 0.000 1.153 145 H CA -0.141 55.898 56.048 -0.014 0.000 1.111 145 H CB 0.990 30.743 29.762 -0.014 0.000 1.633 145 H HN -0.026 nan 8.280 nan 0.000 0.576 146 S N 1.296 117.041 115.700 0.074 0.000 3.559 146 S HA -0.143 4.317 4.470 -0.016 0.000 0.369 146 S C -0.004 174.646 174.600 0.083 0.000 0.987 146 S CA 0.134 58.373 58.200 0.065 0.000 1.187 146 S CB -1.274 61.952 63.200 0.044 0.000 0.914 146 S HN 0.304 nan 8.310 nan 0.000 0.480 147 I N 1.831 122.456 120.570 0.091 0.000 2.352 147 I HA 0.275 4.435 4.170 -0.016 0.000 0.290 147 I C -1.937 174.246 176.117 0.111 0.000 1.036 147 I CA -2.950 58.399 61.300 0.082 0.000 1.336 147 I CB -0.196 37.831 38.000 0.046 0.000 1.407 147 I HN -0.063 nan 8.210 nan 0.000 0.497 148 P HA 0.090 nan 4.420 nan 0.000 0.267 148 P C -0.498 176.957 177.300 0.259 0.000 1.209 148 P CA 0.059 63.281 63.100 0.202 0.000 0.763 148 P CB 0.562 32.367 31.700 0.175 0.000 0.816 149 V N 5.405 125.499 119.914 0.300 0.000 2.409 149 V HA 0.355 4.466 4.120 -0.016 0.000 0.291 149 V C -0.475 175.844 176.094 0.375 0.000 1.020 149 V CA -0.425 62.067 62.300 0.321 0.000 0.848 149 V CB 0.994 32.992 31.823 0.292 0.000 0.990 149 V HN 0.369 nan 8.190 nan 0.000 0.430 150 F N 6.375 126.445 119.950 0.200 0.000 2.347 150 F HA 0.612 5.129 4.527 -0.017 0.000 0.366 150 F C -0.090 175.808 175.800 0.164 0.000 1.107 150 F CA -0.841 57.195 58.000 0.059 0.000 1.058 150 F CB 0.853 39.878 39.000 0.043 0.000 1.236 150 F HN 0.344 nan 8.300 nan 0.000 0.456 151 I N 7.217 127.672 120.570 -0.192 0.000 2.297 151 I HA 0.169 4.329 4.170 -0.016 0.000 0.291 151 I C -1.048 174.924 176.117 -0.242 0.000 1.033 151 I CA -0.512 60.745 61.300 -0.072 0.000 1.253 151 I CB 0.654 38.677 38.000 0.039 0.000 1.396 151 I HN 0.384 nan 8.210 nan 0.000 0.476 152 F N 7.020 126.820 119.950 -0.251 0.000 2.427 152 F HA 0.585 5.103 4.527 -0.015 0.000 0.348 152 F C -0.330 175.447 175.800 -0.040 0.000 1.125 152 F CA -1.053 56.821 58.000 -0.209 0.000 0.989 152 F CB 1.532 40.533 39.000 0.000 0.000 1.165 152 F HN 0.299 nan 8.300 nan 0.000 0.442 153 S N 3.783 119.514 115.700 0.051 0.000 2.547 153 S HA 0.718 5.179 4.470 -0.016 0.000 0.281 153 S C 0.161 174.709 174.600 -0.086 0.000 1.118 153 S CA -0.026 58.141 58.200 -0.054 0.000 0.947 153 S CB 1.562 64.750 63.200 -0.020 0.000 1.053 153 S HN 0.877 nan 8.310 nan 0.000 0.482 154 A N 3.556 126.321 122.820 -0.091 0.000 2.259 154 A HA 0.451 4.761 4.320 -0.016 0.000 0.208 154 A C 1.201 178.862 177.584 0.129 0.000 1.201 154 A CA 0.703 52.728 52.037 -0.020 0.000 0.824 154 A CB -0.837 18.137 19.000 -0.043 0.000 0.838 154 A HN 0.902 nan 8.150 nan 0.000 0.485 155 G N -0.190 108.639 108.800 0.048 0.000 3.152 155 G HA2 0.447 4.397 3.960 -0.016 0.000 0.157 155 G HA3 0.447 4.397 3.960 -0.016 0.000 0.157 155 G C -0.064 174.751 174.900 -0.142 0.000 1.786 155 G CA -0.290 44.819 45.100 0.015 0.000 1.055 155 G HN 0.257 nan 8.290 nan 0.000 0.528 156 I N 0.499 120.889 120.570 -0.301 0.000 2.439 156 I HA 0.291 4.452 4.170 -0.016 0.000 0.283 156 I C 1.428 177.276 176.117 -0.448 0.000 1.023 156 I CA -0.502 60.609 61.300 -0.315 0.000 1.100 156 I CB 2.108 39.927 38.000 -0.301 0.000 1.238 156 I HN 0.554 nan 8.210 nan 0.000 0.445 157 G N 3.915 112.263 108.800 -0.752 0.000 2.476 157 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.218 157 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.218 157 G C 0.868 175.365 174.900 -0.671 0.000 1.164 157 G CA 1.263 45.557 45.100 -1.343 0.000 0.768 157 G HN 0.680 nan 8.290 nan 0.000 0.560 158 D N 0.042 120.249 120.400 -0.321 0.000 2.149 158 D HA -0.080 4.551 4.640 -0.016 0.000 0.198 158 D C 2.519 178.766 176.300 -0.087 0.000 0.990 158 D CA 0.890 54.903 54.000 0.023 0.000 0.839 158 D CB -0.306 40.574 40.800 0.133 0.000 0.948 158 D HN 0.286 nan 8.370 nan 0.000 0.460 159 V N 0.531 120.338 119.914 -0.179 0.000 2.302 159 V HA -0.119 3.992 4.120 -0.016 0.000 0.243 159 V C 2.360 178.270 176.094 -0.306 0.000 1.036 159 V CA 0.811 62.996 62.300 -0.192 0.000 1.020 159 V CB -0.569 31.148 31.823 -0.177 0.000 0.657 159 V HN 0.210 nan 8.190 nan 0.000 0.453 160 L N 0.095 121.037 121.223 -0.469 0.000 2.011 160 L HA -0.352 3.978 4.340 -0.016 0.000 0.225 160 L C 2.642 179.138 176.870 -0.624 0.000 1.084 160 L CA 2.384 56.741 54.840 -0.805 0.000 0.791 160 L CB -0.393 41.156 42.059 -0.851 0.000 0.898 160 L HN 0.417 nan 8.230 nan 0.000 0.440 161 E N -0.782 119.166 120.200 -0.420 0.000 2.085 161 E HA -0.251 4.089 4.350 -0.016 0.000 0.194 161 E C 2.127 178.586 176.600 -0.235 0.000 0.994 161 E CA 1.325 57.521 56.400 -0.339 0.000 0.801 161 E CB -0.059 29.614 29.700 -0.044 0.000 0.743 161 E HN 0.502 nan 8.360 nan 0.000 0.453 162 E N 0.317 120.420 120.200 -0.162 0.000 2.106 162 E HA -0.117 4.224 4.350 -0.016 0.000 0.192 162 E C 2.250 178.769 176.600 -0.134 0.000 0.984 162 E CA 0.420 56.756 56.400 -0.107 0.000 0.806 162 E CB -0.064 29.590 29.700 -0.077 0.000 0.750 162 E HN 0.096 nan 8.360 nan 0.000 0.458 163 V N 2.171 121.974 119.914 -0.185 0.000 2.287 163 V HA -0.271 3.840 4.120 -0.016 0.000 0.248 163 V C 2.511 178.507 176.094 -0.164 0.000 1.053 163 V CA 2.072 64.285 62.300 -0.146 0.000 1.027 163 V CB -0.695 31.074 31.823 -0.090 0.000 0.646 163 V HN 0.364 nan 8.190 nan 0.000 0.447 164 I N -1.802 118.616 120.570 -0.253 0.000 2.617 164 I HA -0.063 4.098 4.170 -0.016 0.000 0.256 164 I C 2.561 178.544 176.117 -0.224 0.000 1.167 164 I CA 1.310 62.430 61.300 -0.300 0.000 1.469 164 I CB -0.477 37.236 38.000 -0.477 0.000 1.098 164 I HN 0.068 nan 8.210 nan 0.000 0.436 165 R N 1.176 121.593 120.500 -0.138 0.000 2.070 165 R HA -0.142 4.189 4.340 -0.016 0.000 0.233 165 R C 2.449 178.727 176.300 -0.038 0.000 1.137 165 R CA 2.047 58.138 56.100 -0.015 0.000 0.945 165 R CB -0.217 30.122 30.300 0.066 0.000 0.845 165 R HN 0.517 nan 8.270 nan 0.000 0.430 166 Q N -0.617 119.154 119.800 -0.049 0.000 2.170 166 Q HA -0.111 4.219 4.340 -0.016 0.000 0.203 166 Q C 1.908 177.894 176.000 -0.025 0.000 0.976 166 Q CA 1.412 57.194 55.803 -0.034 0.000 0.858 166 Q CB -0.050 28.663 28.738 -0.041 0.000 0.907 166 Q HN 0.383 nan 8.270 nan 0.000 0.433 167 A N 0.433 123.223 122.820 -0.051 0.000 2.168 167 A HA 0.179 4.490 4.320 -0.016 0.000 0.215 167 A C 1.520 179.141 177.584 0.062 0.000 1.152 167 A CA 0.902 52.937 52.037 -0.003 0.000 0.716 167 A CB -0.441 18.492 19.000 -0.111 0.000 0.794 167 A HN 0.486 nan 8.150 nan 0.000 0.465 168 G N -1.467 107.325 108.800 -0.012 0.000 2.171 168 G HA2 -0.129 3.822 3.960 -0.016 0.000 0.238 168 G HA3 -0.129 3.822 3.960 -0.016 0.000 0.238 168 G C 0.530 175.365 174.900 -0.108 0.000 1.039 168 G CA 0.694 45.787 45.100 -0.012 0.000 0.759 168 G HN 1.742 nan 8.290 nan 0.000 0.501 169 V N -4.086 115.663 119.914 -0.275 0.000 3.111 169 V HA 0.477 4.587 4.120 -0.016 0.000 0.343 169 V C 0.456 176.109 176.094 -0.734 0.000 1.417 169 V CA -0.799 61.139 62.300 -0.604 0.000 1.142 169 V CB -0.015 31.579 31.823 -0.381 0.000 1.114 169 V HN 0.470 nan 8.190 nan 0.000 0.520 170 Y N 4.019 123.964 120.300 -0.591 0.000 2.636 170 Y HA 0.458 5.003 4.550 -0.009 0.000 0.334 170 Y C 0.615 176.354 175.900 -0.268 0.000 1.286 170 Y CA -1.241 56.639 58.100 -0.367 0.000 1.688 170 Y CB -1.100 37.231 38.460 -0.215 0.000 1.662 170 Y HN 0.443 nan 8.280 nan 0.000 0.465 171 H N 4.511 123.711 119.070 0.218 0.000 2.547 171 H HA 0.173 4.719 4.556 -0.018 0.000 0.362 171 H C -1.469 173.910 175.328 0.085 0.000 1.181 171 H CA -2.286 53.835 56.048 0.121 0.000 1.376 171 H CB 0.573 30.424 29.762 0.149 0.000 1.488 171 H HN 0.223 nan 8.280 nan 0.000 0.583 172 P HA -0.136 nan 4.420 nan 0.000 0.223 172 P C 1.002 178.374 177.300 0.120 0.000 1.144 172 P CA 1.095 64.237 63.100 0.070 0.000 0.783 172 P CB 0.258 31.985 31.700 0.046 0.000 0.771 173 N N -0.810 117.999 118.700 0.181 0.000 2.467 173 N HA -0.031 4.700 4.740 -0.016 0.000 0.184 173 N C -0.047 175.618 175.510 0.258 0.000 1.106 173 N CA 0.364 53.533 53.050 0.198 0.000 0.892 173 N CB -0.728 37.868 38.487 0.182 0.000 0.969 173 N HN -0.024 nan 8.380 nan 0.000 0.454 174 V N 1.480 121.573 119.914 0.299 0.000 2.356 174 V HA 0.121 4.231 4.120 -0.016 0.000 0.258 174 V C 0.388 176.662 176.094 0.301 0.000 1.065 174 V CA -0.760 61.744 62.300 0.340 0.000 0.935 174 V CB 0.022 32.095 31.823 0.416 0.000 1.061 174 V HN 0.192 nan 8.190 nan 0.000 0.484 175 K N 4.811 125.328 120.400 0.195 0.000 2.248 175 K HA 0.523 4.833 4.320 -0.016 0.000 0.281 175 K C -0.915 175.629 176.600 -0.094 0.000 1.054 175 K CA -0.403 55.920 56.287 0.060 0.000 0.903 175 K CB 1.255 33.724 32.500 -0.050 0.000 1.077 175 K HN 0.465 nan 8.250 nan 0.000 0.474 176 V N 5.083 124.982 119.914 -0.024 0.000 2.394 176 V HA 0.356 4.467 4.120 -0.016 0.000 0.282 176 V C -0.641 175.432 176.094 -0.035 0.000 1.031 176 V CA -0.875 61.379 62.300 -0.076 0.000 0.881 176 V CB 1.487 33.316 31.823 0.011 0.000 0.982 176 V HN 0.536 nan 8.190 nan 0.000 0.451 177 V N 4.235 124.046 119.914 -0.172 0.000 2.482 177 V HA 0.734 4.844 4.120 -0.016 0.000 0.295 177 V C -0.111 176.033 176.094 0.083 0.000 1.026 177 V CA 0.189 62.472 62.300 -0.029 0.000 0.856 177 V CB 1.717 33.374 31.823 -0.277 0.000 1.001 177 V HN 0.990 nan 8.190 nan 0.000 0.424 178 S N 3.844 119.602 115.700 0.097 0.000 2.800 178 S HA 0.453 4.913 4.470 -0.016 0.000 0.293 178 S C -1.317 173.246 174.600 -0.063 0.000 1.209 178 S CA -0.772 57.390 58.200 -0.064 0.000 0.884 178 S CB 1.673 64.689 63.200 -0.307 0.000 1.244 178 S HN 0.660 nan 8.310 nan 0.000 0.540 179 N N 1.766 120.401 118.700 -0.108 0.000 2.415 179 N HA 0.298 5.029 4.740 -0.016 0.000 0.250 179 N C -1.387 174.146 175.510 0.040 0.000 1.127 179 N CA 0.312 53.386 53.050 0.040 0.000 0.945 179 N CB -0.217 38.299 38.487 0.048 0.000 1.196 179 N HN 0.330 nan 8.380 nan 0.000 0.499 180 F N 1.273 121.329 119.950 0.177 0.000 2.385 180 F HA 0.352 4.872 4.527 -0.012 0.000 0.336 180 F C 1.193 176.921 175.800 -0.120 0.000 1.100 180 F CA -0.777 57.255 58.000 0.054 0.000 1.116 180 F CB 0.991 39.995 39.000 0.007 0.000 1.166 180 F HN 0.117 nan 8.300 nan 0.000 0.511 181 M N 2.332 121.803 119.600 -0.214 0.000 2.233 181 M HA 0.119 4.589 4.480 -0.016 0.000 0.350 181 M C -0.769 175.096 176.300 -0.726 0.000 1.176 181 M CA 0.155 54.900 55.300 -0.924 0.000 1.150 181 M CB 0.452 32.428 32.600 -1.040 0.000 1.530 181 M HN 0.424 nan 8.290 nan 0.000 0.459 182 D N 1.968 121.881 120.400 -0.812 0.000 2.217 182 D HA 0.511 5.142 4.640 -0.016 0.000 0.243 182 D C -1.423 174.467 176.300 -0.682 0.000 1.054 182 D CA 0.014 53.706 54.000 -0.513 0.000 0.838 182 D CB 0.811 41.469 40.800 -0.236 0.000 1.162 182 D HN 0.197 nan 8.370 nan 0.000 0.472 183 F N 1.099 120.980 119.950 -0.114 0.000 2.541 183 F HA 0.339 4.857 4.527 -0.015 0.000 0.331 183 F C 0.806 176.569 175.800 -0.061 0.000 1.057 183 F CA -0.994 56.951 58.000 -0.092 0.000 0.975 183 F CB 0.944 39.894 39.000 -0.084 0.000 1.246 183 F HN 0.233 nan 8.300 nan 0.000 0.484 184 D N -0.657 119.835 120.400 0.153 0.000 2.511 184 D HA 0.117 4.748 4.640 -0.016 0.000 0.276 184 D C 0.689 177.033 176.300 0.073 0.000 1.220 184 D CA -0.465 53.583 54.000 0.081 0.000 1.077 184 D CB 0.139 40.967 40.800 0.047 0.000 1.126 184 D HN 0.514 nan 8.370 nan 0.000 0.583 185 E N -1.022 119.200 120.200 0.036 0.000 2.516 185 E HA -0.068 4.272 4.350 -0.016 0.000 0.199 185 E C 0.690 177.291 176.600 0.002 0.000 1.069 185 E CA 0.555 56.963 56.400 0.014 0.000 0.876 185 E CB -1.156 28.548 29.700 0.007 0.000 0.843 185 E HN 0.490 nan 8.360 nan 0.000 0.530 186 T N 0.209 114.770 114.554 0.012 0.000 3.107 186 T HA 0.305 4.645 4.350 -0.016 0.000 0.249 186 T C 1.186 175.875 174.700 -0.018 0.000 1.096 186 T CA 0.261 62.361 62.100 0.000 0.000 1.012 186 T CB 0.053 68.929 68.868 0.013 0.000 0.977 186 T HN 0.403 nan 8.240 nan 0.000 0.527 187 G N 1.454 110.237 108.800 -0.028 0.000 2.323 187 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.292 187 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.292 187 G C -0.101 174.768 174.900 -0.051 0.000 1.040 187 G CA 0.031 45.053 45.100 -0.129 0.000 0.942 187 G HN 0.547 nan 8.290 nan 0.000 0.506 188 V N 0.784 120.786 119.914 0.148 0.000 2.577 188 V HA 0.531 4.642 4.120 -0.016 0.000 0.303 188 V C 0.491 176.756 176.094 0.285 0.000 1.042 188 V CA -1.134 61.290 62.300 0.207 0.000 0.872 188 V CB 1.808 33.683 31.823 0.086 0.000 0.998 188 V HN 0.571 nan 8.190 nan 0.000 0.423 189 L N 5.702 127.076 121.223 0.253 0.000 2.640 189 L HA 0.054 4.384 4.340 -0.016 0.000 0.280 189 L C 1.227 178.018 176.870 -0.131 0.000 1.229 189 L CA 1.028 55.791 54.840 -0.128 0.000 0.919 189 L CB 0.159 42.109 42.059 -0.182 0.000 1.168 189 L HN 0.882 nan 8.230 nan 0.000 0.496 190 K N 3.408 123.673 120.400 -0.225 0.000 2.402 190 K HA 0.591 4.902 4.320 -0.016 0.000 0.203 190 K C 0.506 177.026 176.600 -0.133 0.000 1.077 190 K CA 0.205 56.418 56.287 -0.123 0.000 1.051 190 K CB 0.490 32.951 32.500 -0.064 0.000 0.907 190 K HN 0.759 nan 8.250 nan 0.000 0.554 191 G N 0.346 108.980 108.800 -0.276 0.000 2.334 191 G HA2 0.159 4.109 3.960 -0.016 0.000 0.249 191 G HA3 0.159 4.109 3.960 -0.016 0.000 0.249 191 G C -1.930 172.710 174.900 -0.434 0.000 1.327 191 G CA -1.016 43.990 45.100 -0.156 0.000 0.979 191 G HN 0.028 nan 8.290 nan 0.000 0.471 192 F N 1.461 121.328 119.950 -0.137 0.000 2.540 192 F HA 0.618 5.136 4.527 -0.015 0.000 0.317 192 F C 0.659 176.434 175.800 -0.041 0.000 1.104 192 F CA -0.721 57.203 58.000 -0.127 0.000 0.913 192 F CB 2.440 41.353 39.000 -0.144 0.000 1.170 192 F HN 0.342 nan 8.300 nan 0.000 0.450 193 K N 1.499 121.973 120.400 0.122 0.000 2.219 193 K HA 0.575 4.886 4.320 -0.016 0.000 0.258 193 K C 0.586 177.273 176.600 0.144 0.000 1.008 193 K CA 0.235 56.584 56.287 0.103 0.000 0.928 193 K CB 0.538 33.088 32.500 0.084 0.000 0.983 193 K HN 0.903 nan 8.250 nan 0.000 0.484 194 G N 1.384 110.246 108.800 0.103 0.000 2.752 194 G HA2 -0.291 3.659 3.960 -0.016 0.000 0.234 194 G HA3 -0.291 3.659 3.960 -0.016 0.000 0.234 194 G C -0.926 174.034 174.900 0.099 0.000 1.367 194 G CA -0.516 44.644 45.100 0.099 0.000 0.879 194 G HN 0.638 nan 8.290 nan 0.000 0.563 195 E N -0.680 119.573 120.200 0.088 0.000 2.283 195 E HA 0.428 4.769 4.350 -0.016 0.000 0.278 195 E C 0.582 177.221 176.600 0.065 0.000 1.027 195 E CA -0.779 55.666 56.400 0.076 0.000 0.843 195 E CB 1.373 31.115 29.700 0.070 0.000 1.062 195 E HN 0.656 nan 8.360 nan 0.000 0.401 196 L N 4.807 126.053 121.223 0.038 0.000 2.601 196 L HA 0.002 4.332 4.340 -0.016 0.000 0.277 196 L C -0.817 175.995 176.870 -0.097 0.000 1.219 196 L CA 0.456 55.280 54.840 -0.027 0.000 0.915 196 L CB 0.208 42.225 42.059 -0.071 0.000 1.160 196 L HN 0.408 nan 8.230 nan 0.000 0.494 197 I N 6.021 126.533 120.570 -0.096 0.000 2.342 197 I HA 0.324 4.485 4.170 -0.016 0.000 0.291 197 I C 0.100 176.016 176.117 -0.335 0.000 1.010 197 I CA -0.135 61.067 61.300 -0.163 0.000 1.308 197 I CB 0.278 38.278 38.000 -0.001 0.000 1.400 197 I HN 0.861 nan 8.210 nan 0.000 0.488 198 H N 3.017 121.858 119.070 -0.381 0.000 2.977 198 H HA 0.371 4.918 4.556 -0.016 0.000 0.350 198 H C 0.411 175.524 175.328 -0.358 0.000 1.238 198 H CA -0.856 54.874 56.048 -0.529 0.000 1.124 198 H CB 0.915 30.173 29.762 -0.841 0.000 1.866 198 H HN 0.096 nan 8.280 nan 0.000 0.550 199 V N 0.136 119.967 119.914 -0.138 0.000 2.453 199 V HA -0.207 3.904 4.120 -0.016 0.000 0.252 199 V C 0.640 176.617 176.094 -0.196 0.000 1.068 199 V CA 1.999 64.128 62.300 -0.285 0.000 1.070 199 V CB -0.975 30.543 31.823 -0.509 0.000 0.664 199 V HN 0.644 nan 8.190 nan 0.000 0.461 200 F N 1.663 121.733 119.950 0.200 0.000 2.765 200 F HA 0.273 4.791 4.527 -0.015 0.000 0.302 200 F C 1.441 177.306 175.800 0.109 0.000 1.111 200 F CA 0.372 58.457 58.000 0.141 0.000 1.359 200 F CB -0.472 38.594 39.000 0.110 0.000 1.097 200 F HN 0.600 nan 8.300 nan 0.000 0.577 201 N N -1.085 117.612 118.700 -0.006 0.000 2.305 201 N HA 0.011 4.742 4.740 -0.016 0.000 0.248 201 N C 0.917 176.462 175.510 0.058 0.000 1.290 201 N CA -0.057 53.010 53.050 0.028 0.000 0.873 201 N CB -0.193 38.163 38.487 -0.218 0.000 1.261 201 N HN -0.046 nan 8.380 nan 0.000 0.504 202 K N 0.312 120.735 120.400 0.039 0.000 2.103 202 K HA -0.220 4.090 4.320 -0.016 0.000 0.207 202 K C 1.391 178.188 176.600 0.329 0.000 1.048 202 K CA 1.331 57.659 56.287 0.068 0.000 0.930 202 K CB -0.405 32.002 32.500 -0.155 0.000 0.716 202 K HN 0.527 nan 8.250 nan 0.000 0.444 203 H N 2.155 121.334 119.070 0.182 0.000 2.252 203 H HA -0.172 4.375 4.556 -0.015 0.000 0.292 203 H C 1.580 177.010 175.328 0.171 0.000 1.082 203 H CA 2.347 58.494 56.048 0.166 0.000 1.229 203 H CB -0.064 29.766 29.762 0.112 0.000 1.353 203 H HN 0.143 nan 8.280 nan 0.000 0.488 204 D N -0.585 119.968 120.400 0.255 0.000 2.203 204 D HA -0.154 4.477 4.640 -0.016 0.000 0.199 204 D C 2.237 178.600 176.300 0.106 0.000 0.997 204 D CA 1.445 55.541 54.000 0.159 0.000 0.863 204 D CB -0.637 40.283 40.800 0.201 0.000 0.928 204 D HN 0.695 nan 8.370 nan 0.000 0.458 205 G N 0.517 109.454 108.800 0.228 0.000 2.426 205 G HA2 0.017 3.967 3.960 -0.016 0.000 0.214 205 G HA3 0.017 3.967 3.960 -0.016 0.000 0.214 205 G C 1.738 176.668 174.900 0.050 0.000 1.156 205 G CA 0.830 46.101 45.100 0.285 0.000 0.802 205 G HN 0.366 nan 8.290 nan 0.000 0.534 206 A N 0.908 123.803 122.820 0.124 0.000 1.851 206 A HA 0.029 4.339 4.320 -0.016 0.000 0.216 206 A C 2.306 179.877 177.584 -0.023 0.000 1.195 206 A CA 1.467 53.521 52.037 0.029 0.000 0.622 206 A CB -0.599 18.441 19.000 0.065 0.000 0.831 206 A HN 0.267 nan 8.150 nan 0.000 0.444 207 L N -0.531 120.624 121.223 -0.113 0.000 2.127 207 L HA -0.095 4.236 4.340 -0.016 0.000 0.211 207 L C 2.504 179.368 176.870 -0.011 0.000 1.089 207 L CA 1.786 56.569 54.840 -0.094 0.000 0.757 207 L CB -0.671 41.288 42.059 -0.167 0.000 0.899 207 L HN 0.375 nan 8.230 nan 0.000 0.434 208 R N -0.517 119.985 120.500 0.004 0.000 2.285 208 R HA -0.019 4.312 4.340 -0.016 0.000 0.213 208 R C 0.701 177.022 176.300 0.035 0.000 1.068 208 R CA 0.498 56.613 56.100 0.026 0.000 1.004 208 R CB -0.046 30.276 30.300 0.037 0.000 0.873 208 R HN 0.446 nan 8.270 nan 0.000 0.467 209 N N -0.222 118.508 118.700 0.049 0.000 2.380 209 N HA 0.016 4.747 4.740 -0.016 0.000 0.255 209 N C 0.144 175.737 175.510 0.139 0.000 1.158 209 N CA 0.043 53.130 53.050 0.062 0.000 0.878 209 N CB 1.083 39.575 38.487 0.009 0.000 1.138 209 N HN 0.056 nan 8.380 nan 0.000 0.509 210 T N 1.059 115.692 114.554 0.132 0.000 2.720 210 T HA -0.136 4.204 4.350 -0.016 0.000 0.268 210 T C 1.682 176.441 174.700 0.097 0.000 1.037 210 T CA 1.191 63.375 62.100 0.139 0.000 1.144 210 T CB 0.124 69.032 68.868 0.067 0.000 0.864 210 T HN 0.358 nan 8.240 nan 0.000 0.444 211 E N -0.197 120.039 120.200 0.060 0.000 2.070 211 E HA -0.202 4.139 4.350 -0.016 0.000 0.197 211 E C 1.925 178.530 176.600 0.009 0.000 1.004 211 E CA 1.554 57.974 56.400 0.033 0.000 0.805 211 E CB -0.316 29.405 29.700 0.034 0.000 0.744 211 E HN 0.618 nan 8.360 nan 0.000 0.451 212 Y N 0.551 120.761 120.300 -0.151 0.000 2.070 212 Y HA -0.274 4.266 4.550 -0.018 0.000 0.280 212 Y C 1.996 177.707 175.900 -0.316 0.000 1.148 212 Y CA 1.836 59.761 58.100 -0.292 0.000 1.125 212 Y CB -0.564 37.584 38.460 -0.519 0.000 0.975 212 Y HN -0.051 nan 8.280 nan 0.000 0.492 213 F N 0.369 120.203 119.950 -0.194 0.000 2.407 213 F HA -0.109 4.410 4.527 -0.013 0.000 0.299 213 F C 1.924 177.598 175.800 -0.210 0.000 1.097 213 F CA 1.119 58.953 58.000 -0.277 0.000 1.422 213 F CB -0.659 38.250 39.000 -0.152 0.000 1.067 213 F HN 0.123 nan 8.300 nan 0.000 0.539 214 N N -0.103 118.603 118.700 0.009 0.000 2.409 214 N HA -0.095 4.636 4.740 -0.016 0.000 0.179 214 N C 1.523 176.999 175.510 -0.058 0.000 1.032 214 N CA 0.634 53.678 53.050 -0.011 0.000 0.898 214 N CB -0.340 38.149 38.487 0.003 0.000 0.971 214 N HN 0.387 nan 8.380 nan 0.000 0.441 215 Q N -0.292 119.435 119.800 -0.122 0.000 2.435 215 Q HA 0.143 4.474 4.340 -0.016 0.000 0.207 215 Q C 0.396 176.310 176.000 -0.143 0.000 0.956 215 Q CA 0.552 56.275 55.803 -0.133 0.000 0.917 215 Q CB 0.253 28.892 28.738 -0.164 0.000 0.997 215 Q HN 0.331 nan 8.270 nan 0.000 0.497 216 L N 0.572 121.698 121.223 -0.162 0.000 3.062 216 L HA 0.173 4.504 4.340 -0.016 0.000 0.255 216 L C 1.492 178.337 176.870 -0.042 0.000 1.274 216 L CA -0.264 54.507 54.840 -0.116 0.000 1.047 216 L CB 0.093 42.045 42.059 -0.178 0.000 1.402 216 L HN 0.007 nan 8.230 nan 0.000 0.550 217 K N 0.912 121.291 120.400 -0.035 0.000 2.286 217 K HA -0.211 4.099 4.320 -0.016 0.000 0.203 217 K C 0.625 177.219 176.600 -0.010 0.000 1.045 217 K CA 1.578 57.855 56.287 -0.018 0.000 0.935 217 K CB 0.279 32.768 32.500 -0.019 0.000 0.737 217 K HN 0.408 nan 8.250 nan 0.000 0.460 218 D N -0.070 120.324 120.400 -0.010 0.000 2.366 218 D HA -0.014 4.617 4.640 -0.016 0.000 0.205 218 D C -0.069 176.237 176.300 0.010 0.000 1.022 218 D CA 0.218 54.218 54.000 -0.000 0.000 0.868 218 D CB -0.091 40.709 40.800 -0.001 0.000 0.953 218 D HN 0.177 nan 8.370 nan 0.000 0.514 219 N N 0.611 119.318 118.700 0.011 0.000 2.971 219 N HA -0.004 4.727 4.740 -0.016 0.000 0.294 219 N C 0.806 176.339 175.510 0.039 0.000 1.210 219 N CA -0.078 52.989 53.050 0.029 0.000 1.157 219 N CB 0.321 38.827 38.487 0.031 0.000 1.450 219 N HN -0.081 nan 8.380 nan 0.000 0.527 220 S N -0.829 114.894 115.700 0.037 0.000 2.575 220 S HA 0.165 4.626 4.470 -0.016 0.000 0.215 220 S C 0.371 175.008 174.600 0.062 0.000 0.966 220 S CA -0.410 57.810 58.200 0.035 0.000 0.911 220 S CB 0.105 63.317 63.200 0.019 0.000 0.780 220 S HN 0.183 nan 8.310 nan 0.000 0.514 221 N N 1.612 120.361 118.700 0.081 0.000 2.425 221 N HA 0.611 5.342 4.740 -0.016 0.000 0.268 221 N C -1.424 174.143 175.510 0.095 0.000 0.991 221 N CA -0.336 52.776 53.050 0.105 0.000 0.931 221 N CB 1.217 39.758 38.487 0.090 0.000 1.130 221 N HN 0.223 nan 8.380 nan 0.000 0.493 222 I N 2.287 122.918 120.570 0.103 0.000 2.545 222 I HA 0.453 4.614 4.170 -0.016 0.000 0.292 222 I C -0.238 175.951 176.117 0.121 0.000 1.040 222 I CA -0.396 60.972 61.300 0.113 0.000 1.068 222 I CB 1.836 39.897 38.000 0.102 0.000 1.251 222 I HN 0.318 nan 8.210 nan 0.000 0.424 223 I N 6.202 126.857 120.570 0.142 0.000 2.362 223 I HA 0.425 4.586 4.170 -0.016 0.000 0.289 223 I C -0.688 175.546 176.117 0.194 0.000 0.994 223 I CA -0.599 60.794 61.300 0.155 0.000 1.158 223 I CB 1.482 39.575 38.000 0.155 0.000 1.315 223 I HN 0.370 nan 8.210 nan 0.000 0.451 224 L N 7.603 128.941 121.223 0.192 0.000 2.295 224 L HA 0.613 4.943 4.340 -0.016 0.000 0.285 224 L C -1.233 175.783 176.870 0.243 0.000 1.035 224 L CA -0.522 54.454 54.840 0.226 0.000 0.806 224 L CB 1.118 43.298 42.059 0.202 0.000 1.214 224 L HN 0.538 nan 8.230 nan 0.000 0.426 225 L N 5.407 126.783 121.223 0.256 0.000 2.356 225 L HA 0.801 5.132 4.340 -0.016 0.000 0.277 225 L C 0.116 177.134 176.870 0.247 0.000 0.996 225 L CA -0.419 54.566 54.840 0.242 0.000 0.822 225 L CB 1.653 43.841 42.059 0.214 0.000 1.256 225 L HN 0.763 nan 8.230 nan 0.000 0.413 226 G N 0.787 109.739 108.800 0.253 0.000 2.727 226 G HA2 0.444 4.395 3.960 -0.016 0.000 0.289 226 G HA3 0.444 4.395 3.960 -0.016 0.000 0.289 226 G C -0.743 174.251 174.900 0.157 0.000 1.418 226 G CA -0.139 45.098 45.100 0.229 0.000 0.818 226 G HN 0.646 nan 8.290 nan 0.000 0.486 227 D N -2.146 118.358 120.400 0.173 0.000 2.490 227 D HA 0.090 4.721 4.640 -0.016 0.000 0.246 227 D C 0.739 177.221 176.300 0.303 0.000 1.196 227 D CA 0.607 54.723 54.000 0.193 0.000 0.812 227 D CB 0.574 41.452 40.800 0.129 0.000 1.191 227 D HN 0.544 nan 8.370 nan 0.000 0.531 228 S N -0.489 115.376 115.700 0.275 0.000 2.648 228 S HA 0.273 4.734 4.470 -0.016 0.000 0.305 228 S C 1.067 175.797 174.600 0.217 0.000 1.094 228 S CA -0.559 57.819 58.200 0.298 0.000 0.983 228 S CB 2.762 66.067 63.200 0.175 0.000 1.101 228 S HN -0.109 nan 8.310 nan 0.000 0.514 229 Q N 0.874 120.777 119.800 0.172 0.000 2.124 229 Q HA -0.058 4.273 4.340 -0.016 0.000 0.202 229 Q C 2.131 178.156 176.000 0.043 0.000 0.977 229 Q CA 1.829 57.647 55.803 0.024 0.000 0.850 229 Q CB -0.958 27.850 28.738 0.117 0.000 0.901 229 Q HN 0.979 nan 8.270 nan 0.000 0.429 230 G N 1.721 110.589 108.800 0.114 0.000 2.446 230 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.217 230 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.217 230 G C 0.999 175.932 174.900 0.055 0.000 1.168 230 G CA 0.960 46.122 45.100 0.103 0.000 0.771 230 G HN 0.285 nan 8.290 nan 0.000 0.551 231 D N 0.421 120.859 120.400 0.064 0.000 2.280 231 D HA -0.098 4.533 4.640 -0.016 0.000 0.206 231 D C 2.446 178.788 176.300 0.071 0.000 0.988 231 D CA 0.451 54.502 54.000 0.085 0.000 0.886 231 D CB -0.139 40.763 40.800 0.170 0.000 0.914 231 D HN 0.313 nan 8.370 nan 0.000 0.473 232 L N 0.176 121.379 121.223 -0.034 0.000 2.265 232 L HA -0.113 4.217 4.340 -0.016 0.000 0.215 232 L C 2.048 178.903 176.870 -0.026 0.000 1.117 232 L CA 0.781 55.533 54.840 -0.147 0.000 0.782 232 L CB -0.016 41.865 42.059 -0.295 0.000 0.914 232 L HN -0.149 nan 8.230 nan 0.000 0.441 233 R N -0.564 119.966 120.500 0.050 0.000 2.317 233 R HA 0.141 4.472 4.340 -0.016 0.000 0.208 233 R C 1.719 178.121 176.300 0.170 0.000 0.914 233 R CA 0.308 56.478 56.100 0.117 0.000 1.060 233 R CB -0.257 30.145 30.300 0.170 0.000 1.015 233 R HN 0.425 nan 8.270 nan 0.000 0.498 234 M N -0.546 119.170 119.600 0.193 0.000 2.549 234 M HA 0.003 4.474 4.480 -0.016 0.000 0.260 234 M C 1.692 178.125 176.300 0.221 0.000 1.076 234 M CA 1.275 56.779 55.300 0.340 0.000 1.090 234 M CB 0.035 32.888 32.600 0.423 0.000 1.418 234 M HN 0.006 nan 8.290 nan 0.000 0.486 235 A N -0.586 122.285 122.820 0.086 0.000 2.275 235 A HA 0.011 4.322 4.320 -0.016 0.000 0.212 235 A C 1.172 178.654 177.584 -0.170 0.000 1.201 235 A CA 0.358 52.361 52.037 -0.056 0.000 0.843 235 A CB -0.232 18.759 19.000 -0.015 0.000 0.873 235 A HN 0.241 nan 8.150 nan 0.000 0.492 236 D N 0.437 120.784 120.400 -0.088 0.000 2.351 236 D HA -0.065 4.566 4.640 -0.016 0.000 0.216 236 D C 1.586 177.762 176.300 -0.207 0.000 0.968 236 D CA 1.400 55.346 54.000 -0.090 0.000 0.899 236 D CB -0.122 40.697 40.800 0.032 0.000 0.907 236 D HN 0.453 nan 8.370 nan 0.000 0.514 237 G N -0.242 108.331 108.800 -0.378 0.000 3.337 237 G HA2 0.184 4.135 3.960 -0.016 0.000 0.246 237 G HA3 0.184 4.135 3.960 -0.016 0.000 0.246 237 G C 0.394 174.877 174.900 -0.696 0.000 1.131 237 G CA -0.221 44.617 45.100 -0.438 0.000 0.773 237 G HN 0.043 nan 8.290 nan 0.000 0.544 238 V N 1.189 120.696 119.914 -0.678 0.000 2.614 238 V HA 0.385 4.495 4.120 -0.016 0.000 0.291 238 V C 1.544 177.494 176.094 -0.240 0.000 1.049 238 V CA 0.368 62.330 62.300 -0.565 0.000 1.038 238 V CB 1.200 32.797 31.823 -0.375 0.000 0.980 238 V HN 0.324 nan 8.190 nan 0.000 0.481 239 A N 4.901 127.647 122.820 -0.122 0.000 1.832 239 A HA 0.011 4.321 4.320 -0.016 0.000 0.214 239 A C 0.948 178.500 177.584 -0.054 0.000 1.204 239 A CA 0.924 52.926 52.037 -0.058 0.000 0.606 239 A CB -0.255 18.736 19.000 -0.015 0.000 0.849 239 A HN 0.821 nan 8.150 nan 0.000 0.445 240 N N -0.371 118.305 118.700 -0.040 0.000 2.417 240 N HA 0.477 5.208 4.740 -0.016 0.000 0.274 240 N C -1.751 173.737 175.510 -0.036 0.000 0.987 240 N CA -0.338 52.691 53.050 -0.035 0.000 0.912 240 N CB 2.221 40.696 38.487 -0.021 0.000 1.177 240 N HN 0.080 nan 8.380 nan 0.000 0.490 241 V N 2.083 121.970 119.914 -0.045 0.000 2.417 241 V HA 0.208 4.319 4.120 -0.016 0.000 0.291 241 V C 0.724 176.780 176.094 -0.064 0.000 1.024 241 V CA -0.215 62.059 62.300 -0.044 0.000 0.861 241 V CB 1.843 33.636 31.823 -0.050 0.000 0.985 241 V HN 0.828 nan 8.190 nan 0.000 0.436 242 E N 2.160 122.316 120.200 -0.073 0.000 2.713 242 E HA 0.245 4.586 4.350 -0.016 0.000 0.201 242 E C -0.133 176.235 176.600 -0.386 0.000 0.935 242 E CA -0.068 56.218 56.400 -0.190 0.000 1.273 242 E CB 0.725 30.363 29.700 -0.103 0.000 1.221 242 E HN 0.769 nan 8.360 nan 0.000 0.547 243 H N -0.163 118.912 119.070 0.008 0.000 2.679 243 H HA 0.492 5.039 4.556 -0.016 0.000 0.360 243 H C -1.180 174.160 175.328 0.020 0.000 1.105 243 H CA -0.619 55.437 56.048 0.013 0.000 1.196 243 H CB 2.166 31.937 29.762 0.015 0.000 1.636 243 H HN 0.144 nan 8.280 nan 0.000 0.531 244 I N 3.511 124.161 120.570 0.134 0.000 2.610 244 I HA 0.194 4.354 4.170 -0.016 0.000 0.289 244 I C -1.785 174.387 176.117 0.092 0.000 1.163 244 I CA -0.879 60.478 61.300 0.096 0.000 1.044 244 I CB 1.912 39.947 38.000 0.058 0.000 1.251 244 I HN 0.278 nan 8.210 nan 0.000 0.424 245 L N 7.887 129.168 121.223 0.097 0.000 2.313 245 L HA 0.543 4.874 4.340 -0.016 0.000 0.283 245 L C -1.064 175.877 176.870 0.118 0.000 1.013 245 L CA -0.155 54.742 54.840 0.095 0.000 0.816 245 L CB 1.335 43.444 42.059 0.084 0.000 1.236 245 L HN 0.474 nan 8.230 nan 0.000 0.419 246 K N 6.104 126.583 120.400 0.133 0.000 2.293 246 K HA 0.549 4.860 4.320 -0.016 0.000 0.267 246 K C -1.018 175.754 176.600 0.287 0.000 1.010 246 K CA -0.203 56.217 56.287 0.222 0.000 0.875 246 K CB 1.389 33.986 32.500 0.162 0.000 1.106 246 K HN 0.528 nan 8.250 nan 0.000 0.450 247 I N 2.071 122.773 120.570 0.220 0.000 2.354 247 I HA 0.297 4.458 4.170 -0.016 0.000 0.292 247 I C 0.348 176.323 176.117 -0.238 0.000 0.989 247 I CA -0.437 60.868 61.300 0.008 0.000 1.188 247 I CB 1.832 39.806 38.000 -0.042 0.000 1.342 247 I HN 0.640 nan 8.210 nan 0.000 0.457 248 G N 5.594 114.017 108.800 -0.628 0.000 2.487 248 G HA2 0.467 4.418 3.960 -0.016 0.000 0.314 248 G HA3 0.467 4.418 3.960 -0.016 0.000 0.314 248 G C -1.335 173.272 174.900 -0.488 0.000 1.267 248 G CA -0.299 44.108 45.100 -1.155 0.000 0.937 248 G HN 0.388 nan 8.290 nan 0.000 0.481 249 Y N 2.097 122.243 120.300 -0.256 0.000 2.504 249 Y HA 0.268 4.809 4.550 -0.016 0.000 0.351 249 Y C 0.275 176.128 175.900 -0.079 0.000 0.988 249 Y CA -0.604 57.418 58.100 -0.131 0.000 1.239 249 Y CB 1.638 40.036 38.460 -0.103 0.000 1.128 249 Y HN 0.373 nan 8.280 nan 0.000 0.525 250 L N 5.222 126.426 121.223 -0.031 0.000 2.270 250 L HA 0.364 4.694 4.340 -0.016 0.000 0.286 250 L C 0.285 177.039 176.870 -0.195 0.000 1.059 250 L CA 0.217 54.941 54.840 -0.192 0.000 0.839 250 L CB 0.004 41.841 42.059 -0.369 0.000 1.221 250 L HN 0.597 nan 8.230 nan 0.000 0.431 251 N N 2.232 120.789 118.700 -0.238 0.000 2.432 251 N HA 0.078 4.809 4.740 -0.016 0.000 0.174 251 N C -0.189 174.911 175.510 -0.683 0.000 1.037 251 N CA 0.204 52.980 53.050 -0.456 0.000 0.892 251 N CB 0.468 38.619 38.487 -0.560 0.000 1.049 251 N HN 0.603 nan 8.380 nan 0.000 0.442 252 D N -0.754 119.349 120.400 -0.495 0.000 2.626 252 D HA 0.341 4.972 4.640 -0.016 0.000 0.278 252 D C -0.573 175.630 176.300 -0.162 0.000 1.211 252 D CA -0.556 53.234 54.000 -0.350 0.000 0.903 252 D CB 1.141 41.753 40.800 -0.314 0.000 1.408 252 D HN -0.161 nan 8.370 nan 0.000 0.454 253 R N 0.394 120.853 120.500 -0.068 0.000 3.502 253 R HA -0.146 4.184 4.340 -0.016 0.000 0.266 253 R C 1.090 177.325 176.300 -0.107 0.000 1.077 253 R CA 0.534 56.611 56.100 -0.039 0.000 0.718 253 R CB -2.253 28.059 30.300 0.020 0.000 1.120 253 R HN 0.286 nan 8.270 nan 0.000 0.457 254 V N -0.075 119.757 119.914 -0.137 0.000 2.237 254 V HA -0.260 3.851 4.120 -0.016 0.000 0.245 254 V C 2.028 178.053 176.094 -0.116 0.000 1.046 254 V CA 2.210 64.411 62.300 -0.165 0.000 1.007 254 V CB -0.241 31.495 31.823 -0.145 0.000 0.638 254 V HN 0.272 nan 8.190 nan 0.000 0.445 255 D N -0.675 119.682 120.400 -0.073 0.000 2.218 255 D HA -0.135 4.495 4.640 -0.016 0.000 0.204 255 D C 2.231 178.511 176.300 -0.032 0.000 0.976 255 D CA 0.914 54.887 54.000 -0.046 0.000 0.853 255 D CB -0.080 40.701 40.800 -0.031 0.000 0.939 255 D HN 0.533 nan 8.370 nan 0.000 0.481 256 E N -0.220 119.961 120.200 -0.031 0.000 2.072 256 E HA -0.046 4.295 4.350 -0.016 0.000 0.190 256 E C 1.687 178.285 176.600 -0.004 0.000 0.982 256 E CA 0.562 56.956 56.400 -0.010 0.000 0.803 256 E CB 0.217 29.917 29.700 0.000 0.000 0.755 256 E HN 0.269 nan 8.360 nan 0.000 0.453 257 L N 0.475 121.672 121.223 -0.043 0.000 2.693 257 L HA 0.060 4.390 4.340 -0.016 0.000 0.235 257 L C 2.002 178.853 176.870 -0.032 0.000 1.127 257 L CA -0.301 54.526 54.840 -0.022 0.000 0.914 257 L CB 0.205 42.207 42.059 -0.096 0.000 1.193 257 L HN 0.116 nan 8.230 nan 0.000 0.502 258 L N 0.518 121.699 121.223 -0.070 0.000 2.017 258 L HA -0.182 4.149 4.340 -0.016 0.000 0.208 258 L C 2.326 179.234 176.870 0.063 0.000 1.073 258 L CA 1.976 56.791 54.840 -0.041 0.000 0.745 258 L CB -0.344 41.683 42.059 -0.054 0.000 0.894 258 L HN 0.211 nan 8.230 nan 0.000 0.432 259 E N -0.677 119.557 120.200 0.057 0.000 2.118 259 E HA -0.231 4.109 4.350 -0.016 0.000 0.195 259 E C 2.046 178.716 176.600 0.116 0.000 0.992 259 E CA 1.226 57.670 56.400 0.073 0.000 0.804 259 E CB 0.039 29.768 29.700 0.047 0.000 0.741 259 E HN 0.494 nan 8.360 nan 0.000 0.458 260 K N 0.057 120.553 120.400 0.159 0.000 2.002 260 K HA -0.165 4.146 4.320 -0.016 0.000 0.209 260 K C 2.109 178.870 176.600 0.268 0.000 1.048 260 K CA 1.192 57.599 56.287 0.201 0.000 0.930 260 K CB -0.584 32.061 32.500 0.241 0.000 0.714 260 K HN 0.194 nan 8.250 nan 0.000 0.438 261 Y N 1.495 121.862 120.300 0.112 0.000 2.097 261 Y HA -0.159 4.382 4.550 -0.016 0.000 0.282 261 Y C 2.586 178.581 175.900 0.159 0.000 1.152 261 Y CA 1.084 59.300 58.100 0.194 0.000 1.136 261 Y CB -0.566 37.991 38.460 0.163 0.000 0.975 261 Y HN -0.025 nan 8.280 nan 0.000 0.498 262 M N -0.339 119.418 119.600 0.262 0.000 2.146 262 M HA -0.294 4.177 4.480 -0.016 0.000 0.256 262 M C 1.196 177.565 176.300 0.114 0.000 1.075 262 M CA 1.690 57.080 55.300 0.150 0.000 1.082 262 M CB -1.005 31.654 32.600 0.098 0.000 1.355 262 M HN 0.313 nan 8.290 nan 0.000 0.402 263 D N -0.479 119.984 120.400 0.104 0.000 2.340 263 D HA 0.042 4.673 4.640 -0.016 0.000 0.220 263 D C 1.486 177.799 176.300 0.022 0.000 1.039 263 D CA 0.827 54.862 54.000 0.057 0.000 0.866 263 D CB 0.528 41.358 40.800 0.050 0.000 0.913 263 D HN 0.471 nan 8.370 nan 0.000 0.523 264 S N -1.584 114.122 115.700 0.010 0.000 3.084 264 S HA 0.042 4.502 4.470 -0.016 0.000 0.262 264 S C 0.495 174.997 174.600 -0.163 0.000 1.081 264 S CA -0.477 57.661 58.200 -0.103 0.000 0.855 264 S CB 0.366 63.454 63.200 -0.187 0.000 0.857 264 S HN -0.031 nan 8.310 nan 0.000 0.449 265 Y N 3.364 123.630 120.300 -0.056 0.000 2.336 265 Y HA 0.380 4.921 4.550 -0.016 0.000 0.331 265 Y C 1.197 177.094 175.900 -0.004 0.000 1.211 265 Y CA -0.214 57.865 58.100 -0.036 0.000 1.346 265 Y CB 0.477 38.914 38.460 -0.039 0.000 1.271 265 Y HN 0.120 nan 8.280 nan 0.000 0.538 266 D N 1.585 122.097 120.400 0.187 0.000 2.183 266 D HA 0.021 4.652 4.640 -0.016 0.000 0.203 266 D C -0.051 176.304 176.300 0.092 0.000 0.969 266 D CA 1.524 55.590 54.000 0.109 0.000 0.842 266 D CB 0.359 41.211 40.800 0.086 0.000 0.957 266 D HN 0.342 nan 8.370 nan 0.000 0.484 267 I N 0.574 121.200 120.570 0.094 0.000 2.569 267 I HA 0.151 4.311 4.170 -0.016 0.000 0.290 267 I C -0.953 175.143 176.117 -0.035 0.000 1.088 267 I CA -0.733 60.575 61.300 0.014 0.000 1.047 267 I CB 3.023 41.004 38.000 -0.032 0.000 1.237 267 I HN -0.401 nan 8.210 nan 0.000 0.421 268 V N 6.962 126.856 119.914 -0.033 0.000 2.459 268 V HA 0.507 4.617 4.120 -0.016 0.000 0.295 268 V C -0.274 175.743 176.094 -0.129 0.000 1.029 268 V CA -0.601 61.660 62.300 -0.065 0.000 0.874 268 V CB 1.724 33.572 31.823 0.043 0.000 0.985 268 V HN 0.437 nan 8.190 nan 0.000 0.438 269 L N 4.951 126.044 121.223 -0.217 0.000 2.342 269 L HA 0.547 4.878 4.340 -0.016 0.000 0.276 269 L C -0.586 176.193 176.870 -0.150 0.000 0.997 269 L CA -0.680 54.026 54.840 -0.223 0.000 0.838 269 L CB 1.915 43.723 42.059 -0.417 0.000 1.224 269 L HN 0.364 nan 8.230 nan 0.000 0.416 270 V N 3.698 123.551 119.914 -0.102 0.000 2.406 270 V HA 0.119 4.229 4.120 -0.016 0.000 0.272 270 V C 0.508 176.561 176.094 -0.068 0.000 1.043 270 V CA -0.203 62.040 62.300 -0.095 0.000 0.915 270 V CB 0.951 32.722 31.823 -0.087 0.000 0.988 270 V HN 0.902 nan 8.190 nan 0.000 0.466 271 Q N 1.852 121.607 119.800 -0.075 0.000 2.416 271 Q HA -0.237 4.094 4.340 -0.016 0.000 0.319 271 Q C -0.033 175.978 176.000 0.019 0.000 1.318 271 Q CA 0.952 56.725 55.803 -0.050 0.000 0.915 271 Q CB -0.748 27.948 28.738 -0.071 0.000 1.184 271 Q HN 0.875 nan 8.270 nan 0.000 0.444 272 D N 0.466 120.909 120.400 0.071 0.000 2.412 272 D HA 0.078 4.708 4.640 -0.016 0.000 0.224 272 D C 0.442 176.857 176.300 0.192 0.000 1.093 272 D CA -0.381 53.681 54.000 0.104 0.000 0.850 272 D CB 0.830 41.657 40.800 0.046 0.000 1.046 272 D HN 0.063 nan 8.370 nan 0.000 0.507 273 E N 1.727 122.000 120.200 0.121 0.000 2.403 273 E HA 0.056 4.397 4.350 -0.016 0.000 0.187 273 E C 0.217 176.862 176.600 0.075 0.000 1.073 273 E CA -0.028 56.426 56.400 0.089 0.000 0.888 273 E CB 0.017 29.774 29.700 0.094 0.000 1.035 273 E HN 0.485 nan 8.360 nan 0.000 0.471 274 S N -0.659 115.111 115.700 0.116 0.000 2.689 274 S HA 0.470 4.930 4.470 -0.016 0.000 0.306 274 S C 0.364 175.039 174.600 0.125 0.000 1.104 274 S CA -0.759 57.497 58.200 0.092 0.000 0.973 274 S CB 1.260 64.507 63.200 0.078 0.000 1.121 274 S HN 0.105 nan 8.310 nan 0.000 0.523 275 L N 1.502 122.758 121.223 0.055 0.000 2.791 275 L HA 0.287 4.618 4.340 -0.016 0.000 0.239 275 L C 2.234 179.126 176.870 0.037 0.000 1.203 275 L CA -0.028 54.821 54.840 0.015 0.000 1.002 275 L CB -0.284 41.668 42.059 -0.177 0.000 1.295 275 L HN 0.931 nan 8.230 nan 0.000 0.504 276 E N -0.269 119.961 120.200 0.050 0.000 2.204 276 E HA -0.165 4.176 4.350 -0.016 0.000 0.195 276 E C 1.702 178.323 176.600 0.035 0.000 0.990 276 E CA 1.402 57.828 56.400 0.044 0.000 0.821 276 E CB -0.157 29.565 29.700 0.037 0.000 0.750 276 E HN 0.359 nan 8.360 nan 0.000 0.477 277 V N 1.986 121.909 119.914 0.015 0.000 2.283 277 V HA -0.200 3.911 4.120 -0.016 0.000 0.243 277 V C 2.722 178.831 176.094 0.026 0.000 1.039 277 V CA 1.823 64.122 62.300 -0.002 0.000 1.016 277 V CB -0.832 30.958 31.823 -0.055 0.000 0.650 277 V HN 0.465 nan 8.190 nan 0.000 0.449 278 A N 0.570 123.416 122.820 0.043 0.000 1.908 278 A HA -0.239 4.072 4.320 -0.016 0.000 0.218 278 A C 2.056 179.734 177.584 0.158 0.000 1.181 278 A CA 2.058 54.161 52.037 0.111 0.000 0.627 278 A CB -0.735 18.346 19.000 0.136 0.000 0.818 278 A HN 0.586 nan 8.150 nan 0.000 0.445 279 N N 0.489 119.281 118.700 0.153 0.000 2.205 279 N HA -0.145 4.586 4.740 -0.016 0.000 0.186 279 N C 2.063 177.623 175.510 0.084 0.000 1.015 279 N CA 1.836 54.975 53.050 0.148 0.000 0.862 279 N CB -0.393 38.171 38.487 0.129 0.000 0.986 279 N HN 0.690 nan 8.380 nan 0.000 0.429 280 S N 0.187 115.923 115.700 0.060 0.000 2.395 280 S HA 0.079 4.540 4.470 -0.016 0.000 0.225 280 S C 2.119 176.736 174.600 0.029 0.000 1.027 280 S CA 0.157 58.379 58.200 0.036 0.000 0.965 280 S CB -0.412 62.803 63.200 0.025 0.000 0.812 280 S HN 0.172 nan 8.310 nan 0.000 0.482 281 I N 1.936 122.528 120.570 0.036 0.000 2.142 281 I HA -0.169 3.992 4.170 -0.016 0.000 0.240 281 I C 2.477 178.606 176.117 0.021 0.000 1.078 281 I CA 1.335 62.651 61.300 0.028 0.000 1.343 281 I CB -0.490 37.532 38.000 0.037 0.000 1.046 281 I HN 0.264 nan 8.210 nan 0.000 0.405 282 L N -0.058 121.189 121.223 0.040 0.000 2.043 282 L HA -0.298 4.032 4.340 -0.016 0.000 0.212 282 L C 2.668 179.527 176.870 -0.019 0.000 1.075 282 L CA 1.343 56.188 54.840 0.009 0.000 0.752 282 L CB -0.734 41.340 42.059 0.025 0.000 0.891 282 L HN 0.325 nan 8.230 nan 0.000 0.432 283 Q N 0.869 120.672 119.800 0.005 0.000 2.077 283 Q HA -0.236 4.095 4.340 -0.016 0.000 0.206 283 Q C 2.071 178.060 176.000 -0.018 0.000 0.989 283 Q CA 1.921 57.723 55.803 -0.002 0.000 0.853 283 Q CB -0.042 28.704 28.738 0.014 0.000 0.907 283 Q HN 0.431 nan 8.270 nan 0.000 0.418 284 K N -0.806 119.585 120.400 -0.016 0.000 2.167 284 K HA 0.004 4.314 4.320 -0.016 0.000 0.203 284 K C 2.114 178.692 176.600 -0.038 0.000 1.052 284 K CA 1.183 57.458 56.287 -0.021 0.000 0.956 284 K CB -0.001 32.490 32.500 -0.015 0.000 0.735 284 K HN 0.241 nan 8.250 nan 0.000 0.451 285 I N 1.238 121.779 120.570 -0.049 0.000 2.235 285 I HA -0.151 4.010 4.170 -0.016 0.000 0.241 285 I C 1.324 177.373 176.117 -0.114 0.000 1.085 285 I CA 0.600 61.859 61.300 -0.068 0.000 1.378 285 I CB -0.125 37.839 38.000 -0.060 0.000 1.076 285 I HN -0.014 nan 8.210 nan 0.000 0.415 286 L N 0.000 121.117 121.223 -0.177 0.000 2.949 286 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 286 L CA 0.000 54.613 54.840 -0.378 0.000 0.813 286 L CB 0.000 41.693 42.059 -0.610 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502