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 2x64_1_F DATA FIRST_RESID 0 DATA SEQUENCE HMKLYIMPGA CSLADHILLR WSGSSFDLQF LDHQSMKAPE YLALNPSGAV DATA SEQUENCE PALQVGDWVL TQNAAILNYI TDIAPAERGL SGDGSLKARA EINRWIAFSN DATA SEQUENCE SDVHPMYWAL FGGTAYLQDP QMIARSQDNA RQKLRVLYQR ADAHLKHHNW DATA SEQUENCE LANGQRSGAD AYLYVTLRWA KKVGVDLSSL DALSAFFERM EADPGVQAAL DATA SEQUENCE QAEGLI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.390 175.328 0.104 0.000 0.993 0 H CA 0.000 56.098 56.048 0.083 0.000 1.023 0 H CB 0.000 29.814 29.762 0.086 0.000 1.292 1 M N 2.059 121.743 119.600 0.140 0.000 2.248 1 M HA 0.311 4.789 4.480 -0.003 0.000 0.345 1 M C -0.077 176.302 176.300 0.131 0.000 1.243 1 M CA 0.639 56.034 55.300 0.158 0.000 1.090 1 M CB 0.953 33.671 32.600 0.197 0.000 1.683 1 M HN 0.456 nan 8.290 nan 0.000 0.450 2 K N 4.025 124.480 120.400 0.091 0.000 2.450 2 K HA 0.461 4.779 4.320 -0.003 0.000 0.257 2 K C -1.833 174.742 176.600 -0.041 0.000 0.953 2 K CA -0.555 55.724 56.287 -0.012 0.000 0.844 2 K CB 1.029 33.484 32.500 -0.076 0.000 1.103 2 K HN 0.517 nan 8.250 nan 0.000 0.429 3 L N 5.429 126.596 121.223 -0.094 0.000 2.275 3 L HA 0.461 4.800 4.340 -0.003 0.000 0.288 3 L C -1.531 175.181 176.870 -0.264 0.000 1.046 3 L CA -0.171 54.606 54.840 -0.106 0.000 0.805 3 L CB 0.342 42.304 42.059 -0.162 0.000 1.193 3 L HN 0.591 nan 8.230 nan 0.000 0.426 4 Y N 6.246 126.476 120.300 -0.117 0.000 2.367 4 Y HA 0.535 5.084 4.550 -0.002 0.000 0.342 4 Y C 0.351 176.115 175.900 -0.226 0.000 0.979 4 Y CA -0.399 57.602 58.100 -0.164 0.000 1.161 4 Y CB 0.780 39.197 38.460 -0.072 0.000 1.155 4 Y HN 0.563 nan 8.280 nan 0.000 0.503 5 I N 0.616 121.046 120.570 -0.233 0.000 3.002 5 I HA 0.746 4.915 4.170 -0.003 0.000 0.310 5 I C -1.041 174.931 176.117 -0.242 0.000 1.087 5 I CA -1.431 59.712 61.300 -0.262 0.000 1.017 5 I CB 2.719 40.471 38.000 -0.412 0.000 1.226 5 I HN 0.555 nan 8.210 nan 0.000 0.443 6 M N 3.796 123.293 119.600 -0.172 0.000 2.259 6 M HA 0.585 5.063 4.480 -0.003 0.000 0.304 6 M C -2.722 173.537 176.300 -0.068 0.000 1.019 6 M CA -1.753 53.469 55.300 -0.131 0.000 0.922 6 M CB 2.314 34.814 32.600 -0.166 0.000 1.600 6 M HN 0.322 nan 8.290 nan 0.000 0.433 7 P HA 0.148 nan 4.420 nan 0.000 0.261 7 P C 0.522 177.866 177.300 0.073 0.000 1.183 7 P CA 1.327 64.469 63.100 0.071 0.000 0.761 7 P CB 0.456 32.242 31.700 0.143 0.000 0.785 8 G N 2.000 110.857 108.800 0.096 0.000 2.184 8 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.264 8 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.264 8 G C 0.563 175.607 174.900 0.241 0.000 0.975 8 G CA 0.129 45.317 45.100 0.148 0.000 0.642 8 G HN 0.845 nan 8.290 nan 0.000 0.536 9 A N -0.403 122.499 122.820 0.138 0.000 2.267 9 A HA 0.544 4.862 4.320 -0.003 0.000 0.271 9 A C 2.286 180.013 177.584 0.238 0.000 1.131 9 A CA 0.935 53.057 52.037 0.142 0.000 0.818 9 A CB -0.294 18.704 19.000 -0.004 0.000 1.118 9 A HN 1.712 nan 8.150 nan 0.000 0.501 10 C N -0.949 118.529 119.300 0.298 0.000 2.410 10 C HA -0.093 4.365 4.460 -0.003 0.000 0.281 10 C C 2.561 177.509 174.990 -0.070 0.000 1.318 10 C CA 1.108 60.221 59.018 0.159 0.000 1.776 10 C CB -2.154 25.725 27.740 0.232 0.000 1.942 10 C HN 0.995 nan 8.230 nan 0.000 0.508 11 S N 1.283 116.967 115.700 -0.027 0.000 2.500 11 S HA -0.099 4.369 4.470 -0.003 0.000 0.239 11 S C 1.535 176.093 174.600 -0.070 0.000 0.989 11 S CA 1.162 59.320 58.200 -0.069 0.000 0.951 11 S CB -0.735 62.429 63.200 -0.061 0.000 0.759 11 S HN 0.643 nan 8.310 nan 0.000 0.523 12 L N 1.702 122.901 121.223 -0.041 0.000 2.217 12 L HA 0.275 4.614 4.340 -0.003 0.000 0.211 12 L C 2.478 179.290 176.870 -0.097 0.000 1.107 12 L CA 1.288 56.118 54.840 -0.016 0.000 0.783 12 L CB -1.171 40.887 42.059 -0.001 0.000 0.919 12 L HN 0.314 nan 8.230 nan 0.000 0.442 13 A N -0.590 122.131 122.820 -0.165 0.000 1.902 13 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 13 A C 1.984 179.436 177.584 -0.219 0.000 1.181 13 A CA 1.902 53.812 52.037 -0.212 0.000 0.623 13 A CB -0.725 18.069 19.000 -0.344 0.000 0.818 13 A HN 0.582 nan 8.150 nan 0.000 0.443 14 D N -1.658 118.630 120.400 -0.186 0.000 2.149 14 D HA -0.144 4.494 4.640 -0.003 0.000 0.201 14 D C 1.706 177.890 176.300 -0.194 0.000 0.972 14 D CA 1.441 55.341 54.000 -0.166 0.000 0.835 14 D CB -0.464 40.256 40.800 -0.134 0.000 0.966 14 D HN 0.799 nan 8.370 nan 0.000 0.476 15 H N 0.891 119.785 119.070 -0.294 0.000 2.293 15 H HA -0.074 4.480 4.556 -0.003 0.000 0.300 15 H C 2.456 177.571 175.328 -0.355 0.000 1.082 15 H CA 0.814 56.670 56.048 -0.319 0.000 1.308 15 H CB 0.087 29.734 29.762 -0.193 0.000 1.375 15 H HN -0.003 nan 8.280 nan 0.000 0.495 16 I N 0.271 120.629 120.570 -0.355 0.000 2.163 16 I HA -0.294 3.874 4.170 -0.003 0.000 0.243 16 I C 2.534 178.153 176.117 -0.830 0.000 1.085 16 I CA 0.916 61.815 61.300 -0.668 0.000 1.347 16 I CB -0.176 37.374 38.000 -0.751 0.000 1.044 16 I HN 0.289 nan 8.210 nan 0.000 0.408 17 L N 0.385 121.253 121.223 -0.591 0.000 2.046 17 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 17 L C 2.296 179.058 176.870 -0.179 0.000 1.077 17 L CA 1.714 56.356 54.840 -0.331 0.000 0.747 17 L CB -0.399 41.567 42.059 -0.156 0.000 0.896 17 L HN 0.141 nan 8.230 nan 0.000 0.432 18 L N -0.987 120.064 121.223 -0.287 0.000 2.079 18 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 18 L C 2.758 179.537 176.870 -0.151 0.000 1.081 18 L CA 1.193 55.809 54.840 -0.373 0.000 0.752 18 L CB -0.472 40.998 42.059 -0.981 0.000 0.896 18 L HN 0.260 nan 8.230 nan 0.000 0.433 19 R N -1.179 119.275 120.500 -0.077 0.000 2.075 19 R HA -0.173 4.165 4.340 -0.003 0.000 0.232 19 R C 2.083 178.503 176.300 0.200 0.000 1.126 19 R CA 1.387 57.566 56.100 0.132 0.000 0.963 19 R CB -0.475 29.855 30.300 0.050 0.000 0.858 19 R HN 0.377 nan 8.270 nan 0.000 0.435 20 W N 1.341 122.615 121.300 -0.043 0.000 2.363 20 W HA -0.096 4.562 4.660 -0.003 0.000 0.296 20 W C 2.592 179.081 176.519 -0.051 0.000 1.212 20 W CA 1.268 58.572 57.345 -0.068 0.000 1.260 20 W CB -1.056 28.340 29.460 -0.108 0.000 1.131 20 W HN 0.182 nan 8.180 nan 0.000 0.530 21 S N -0.640 115.171 115.700 0.184 0.000 2.453 21 S HA 0.124 4.593 4.470 -0.003 0.000 0.231 21 S C 1.883 176.535 174.600 0.086 0.000 1.005 21 S CA 1.271 59.528 58.200 0.096 0.000 0.949 21 S CB -0.455 62.773 63.200 0.047 0.000 0.774 21 S HN 0.505 nan 8.310 nan 0.000 0.510 22 G N 0.426 109.298 108.800 0.121 0.000 2.162 22 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.260 22 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.260 22 G C 0.182 175.160 174.900 0.130 0.000 0.976 22 G CA 0.310 45.480 45.100 0.117 0.000 0.655 22 G HN 0.687 nan 8.290 nan 0.000 0.533 23 S N 0.477 116.269 115.700 0.154 0.000 2.572 23 S HA 0.614 5.082 4.470 -0.003 0.000 0.279 23 S C 0.921 175.698 174.600 0.294 0.000 1.341 23 S CA 0.506 58.812 58.200 0.177 0.000 1.043 23 S CB 1.144 64.431 63.200 0.144 0.000 0.887 23 S HN 1.431 nan 8.310 nan 0.000 0.516 24 S N 1.917 117.741 115.700 0.207 0.000 2.523 24 S HA 0.665 5.133 4.470 -0.003 0.000 0.275 24 S C -0.242 174.507 174.600 0.248 0.000 1.281 24 S CA -0.442 57.845 58.200 0.145 0.000 1.050 24 S CB -0.267 62.973 63.200 0.067 0.000 0.937 24 S HN 0.643 nan 8.310 nan 0.000 0.492 25 F N 0.013 119.972 119.950 0.015 0.000 2.693 25 F HA 0.691 5.216 4.527 -0.003 0.000 0.309 25 F C -1.512 174.269 175.800 -0.031 0.000 1.129 25 F CA -1.378 56.620 58.000 -0.004 0.000 0.948 25 F CB 1.097 40.092 39.000 -0.010 0.000 1.315 25 F HN 0.294 nan 8.300 nan 0.000 0.447 26 D N 2.457 122.872 120.400 0.026 0.000 2.252 26 D HA 0.560 5.198 4.640 -0.003 0.000 0.245 26 D C -0.838 175.437 176.300 -0.041 0.000 1.009 26 D CA -0.206 53.745 54.000 -0.082 0.000 0.870 26 D CB 2.855 43.618 40.800 -0.062 0.000 1.251 26 D HN 0.540 nan 8.370 nan 0.000 0.460 27 L N 1.366 122.527 121.223 -0.104 0.000 2.322 27 L HA 0.339 4.678 4.340 -0.003 0.000 0.279 27 L C -0.161 176.577 176.870 -0.219 0.000 1.036 27 L CA -0.624 54.096 54.840 -0.199 0.000 0.807 27 L CB 1.468 43.391 42.059 -0.227 0.000 1.226 27 L HN 0.158 nan 8.230 nan 0.000 0.433 28 Q N 2.579 122.134 119.800 -0.408 0.000 2.320 28 Q HA 0.425 4.763 4.340 -0.003 0.000 0.268 28 Q C -1.495 174.336 176.000 -0.281 0.000 1.023 28 Q CA -0.290 55.313 55.803 -0.334 0.000 0.744 28 Q CB 0.969 29.289 28.738 -0.698 0.000 1.246 28 Q HN 0.295 nan 8.270 nan 0.000 0.462 29 F N 3.854 123.713 119.950 -0.152 0.000 2.427 29 F HA 0.436 4.962 4.527 -0.003 0.000 0.352 29 F C -0.075 175.658 175.800 -0.112 0.000 1.100 29 F CA -0.055 57.877 58.000 -0.115 0.000 1.191 29 F CB 0.536 39.486 39.000 -0.083 0.000 1.128 29 F HN 0.416 nan 8.300 nan 0.000 0.533 30 L N 2.944 124.163 121.223 -0.007 0.000 2.333 30 L HA 0.532 4.870 4.340 -0.003 0.000 0.263 30 L C -0.615 176.206 176.870 -0.082 0.000 1.014 30 L CA -0.957 53.834 54.840 -0.082 0.000 0.820 30 L CB 2.075 43.990 42.059 -0.239 0.000 1.352 30 L HN 0.464 nan 8.230 nan 0.000 0.421 31 D N -1.457 118.891 120.400 -0.085 0.000 2.449 31 D HA 0.261 4.899 4.640 -0.003 0.000 0.250 31 D C 0.436 176.670 176.300 -0.111 0.000 1.050 31 D CA -0.560 53.382 54.000 -0.097 0.000 1.024 31 D CB 1.284 42.074 40.800 -0.017 0.000 1.218 31 D HN 0.507 nan 8.370 nan 0.000 0.566 32 H N 0.184 119.254 119.070 0.001 0.000 2.521 32 H HA -0.059 4.495 4.556 -0.003 0.000 0.286 32 H C 1.791 177.124 175.328 0.007 0.000 1.034 32 H CA 1.444 57.492 56.048 0.001 0.000 1.278 32 H CB 0.292 30.058 29.762 0.007 0.000 1.386 32 H HN 0.538 nan 8.280 nan 0.000 0.567 33 Q N 0.194 120.059 119.800 0.108 0.000 2.134 33 Q HA 0.060 4.398 4.340 -0.003 0.000 0.195 33 Q C 2.481 178.511 176.000 0.050 0.000 0.958 33 Q CA 1.059 56.904 55.803 0.070 0.000 0.840 33 Q CB -0.698 28.073 28.738 0.056 0.000 0.918 33 Q HN 0.341 nan 8.270 nan 0.000 0.467 34 S N -0.512 115.204 115.700 0.027 0.000 2.419 34 S HA -0.079 4.389 4.470 -0.003 0.000 0.233 34 S C 2.053 176.659 174.600 0.011 0.000 1.016 34 S CA 1.477 59.686 58.200 0.014 0.000 0.974 34 S CB -0.323 62.872 63.200 -0.009 0.000 0.786 34 S HN 0.633 nan 8.310 nan 0.000 0.492 35 M N 0.702 120.302 119.600 -0.001 0.000 2.200 35 M HA -0.047 4.431 4.480 -0.003 0.000 0.265 35 M C 2.411 178.822 176.300 0.185 0.000 1.066 35 M CA 1.562 56.896 55.300 0.057 0.000 1.127 35 M CB -0.293 32.331 32.600 0.040 0.000 1.379 35 M HN 0.353 nan 8.290 nan 0.000 0.420 36 K N 0.350 120.815 120.400 0.108 0.000 2.525 36 K HA 0.429 4.747 4.320 -0.003 0.000 0.192 36 K C 0.580 177.221 176.600 0.069 0.000 1.029 36 K CA 0.827 57.163 56.287 0.081 0.000 1.029 36 K CB -1.095 31.441 32.500 0.059 0.000 0.814 36 K HN 0.461 nan 8.250 nan 0.000 0.503 37 A N 1.404 124.276 122.820 0.086 0.000 2.371 37 A HA 0.536 4.854 4.320 -0.003 0.000 0.257 37 A C -1.517 176.107 177.584 0.066 0.000 1.089 37 A CA -1.158 50.921 52.037 0.070 0.000 0.794 37 A CB 0.669 19.712 19.000 0.073 0.000 1.029 37 A HN 0.172 nan 8.150 nan 0.000 0.488 38 P HA -0.122 nan 4.420 nan 0.000 0.222 38 P C 1.031 178.340 177.300 0.015 0.000 1.147 38 P CA 1.051 64.161 63.100 0.017 0.000 0.790 38 P CB 0.234 31.940 31.700 0.009 0.000 0.780 39 E N -1.227 119.000 120.200 0.045 0.000 2.051 39 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 39 E C 1.920 178.556 176.600 0.060 0.000 0.991 39 E CA 1.286 57.718 56.400 0.054 0.000 0.799 39 E CB -0.823 28.925 29.700 0.080 0.000 0.748 39 E HN 0.371 nan 8.360 nan 0.000 0.449 40 Y N 1.229 121.504 120.300 -0.042 0.000 2.337 40 Y HA 0.012 4.560 4.550 -0.002 0.000 0.293 40 Y C 2.110 177.937 175.900 -0.121 0.000 1.123 40 Y CA 0.622 58.660 58.100 -0.104 0.000 1.201 40 Y CB -0.151 38.265 38.460 -0.073 0.000 1.011 40 Y HN -0.098 nan 8.280 nan 0.000 0.545 41 L N -0.327 120.813 121.223 -0.139 0.000 2.265 41 L HA -0.165 4.173 4.340 -0.003 0.000 0.215 41 L C 2.537 179.282 176.870 -0.210 0.000 1.117 41 L CA 0.931 55.656 54.840 -0.193 0.000 0.782 41 L CB -0.650 41.366 42.059 -0.071 0.000 0.914 41 L HN 0.338 nan 8.230 nan 0.000 0.441 42 A N -0.115 122.601 122.820 -0.173 0.000 1.968 42 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 42 A C 2.155 179.615 177.584 -0.206 0.000 1.169 42 A CA 0.967 52.918 52.037 -0.144 0.000 0.638 42 A CB -0.231 18.718 19.000 -0.085 0.000 0.812 42 A HN 0.358 nan 8.150 nan 0.000 0.446 43 L N -1.176 119.851 121.223 -0.326 0.000 2.084 43 L HA 0.082 4.420 4.340 -0.003 0.000 0.202 43 L C 0.785 177.365 176.870 -0.484 0.000 1.074 43 L CA 0.776 55.373 54.840 -0.406 0.000 0.757 43 L CB -0.212 41.532 42.059 -0.526 0.000 0.918 43 L HN 0.371 nan 8.230 nan 0.000 0.444 44 N N -0.397 117.883 118.700 -0.701 0.000 2.573 44 N HA 0.219 4.957 4.740 -0.003 0.000 0.262 44 N C -2.215 173.047 175.510 -0.413 0.000 1.029 44 N CA -2.074 50.642 53.050 -0.557 0.000 0.882 44 N CB 1.564 39.676 38.487 -0.625 0.000 1.204 44 N HN -0.230 nan 8.380 nan 0.000 0.519 45 P HA -0.019 nan 4.420 nan 0.000 0.222 45 P C 0.683 177.909 177.300 -0.123 0.000 1.147 45 P CA 0.856 63.857 63.100 -0.165 0.000 0.790 45 P CB 0.364 31.991 31.700 -0.121 0.000 0.780 46 S N -0.941 114.686 115.700 -0.122 0.000 2.474 46 S HA 0.096 4.564 4.470 -0.003 0.000 0.235 46 S C 1.580 176.157 174.600 -0.040 0.000 0.997 46 S CA 0.948 59.103 58.200 -0.075 0.000 0.949 46 S CB -1.284 61.877 63.200 -0.065 0.000 0.766 46 S HN 0.368 nan 8.310 nan 0.000 0.517 47 G N 1.399 110.175 108.800 -0.041 0.000 2.338 47 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.296 47 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.296 47 G C -0.101 174.896 174.900 0.161 0.000 1.040 47 G CA 0.237 45.387 45.100 0.083 0.000 1.004 47 G HN 0.915 nan 8.290 nan 0.000 0.509 48 A N -1.363 121.567 122.820 0.183 0.000 2.498 48 A HA 0.985 5.303 4.320 -0.003 0.000 0.298 48 A C 0.107 177.806 177.584 0.192 0.000 1.075 48 A CA -0.072 52.053 52.037 0.147 0.000 0.714 48 A CB 1.970 21.012 19.000 0.070 0.000 1.299 48 A HN 1.868 nan 8.150 nan 0.000 0.407 49 V N -0.551 119.429 119.914 0.109 0.000 2.716 49 V HA 0.837 4.955 4.120 -0.003 0.000 0.304 49 V C -2.441 173.695 176.094 0.070 0.000 1.053 49 V CA -1.916 60.432 62.300 0.080 0.000 0.984 49 V CB 1.023 32.836 31.823 -0.016 0.000 1.021 49 V HN 0.794 nan 8.190 nan 0.000 0.467 50 P HA 0.657 nan 4.420 nan 0.000 0.278 50 P C -0.863 176.473 177.300 0.059 0.000 1.266 50 P CA -0.441 62.680 63.100 0.036 0.000 0.807 50 P CB 1.614 33.305 31.700 -0.015 0.000 1.094 51 A N 1.092 123.969 122.820 0.095 0.000 2.459 51 A HA 0.589 4.907 4.320 -0.003 0.000 0.296 51 A C -1.690 175.958 177.584 0.106 0.000 1.039 51 A CA -0.571 51.493 52.037 0.045 0.000 0.698 51 A CB 1.040 20.053 19.000 0.021 0.000 1.261 51 A HN 0.488 nan 8.150 nan 0.000 0.405 52 L N 1.553 122.751 121.223 -0.042 0.000 2.319 52 L HA 0.546 4.884 4.340 -0.003 0.000 0.281 52 L C -0.162 176.646 176.870 -0.102 0.000 1.005 52 L CA 0.018 54.841 54.840 -0.028 0.000 0.828 52 L CB 1.654 43.667 42.059 -0.077 0.000 1.227 52 L HN 0.789 nan 8.230 nan 0.000 0.415 53 Q N 3.788 123.629 119.800 0.070 0.000 2.303 53 Q HA 0.568 4.906 4.340 -0.003 0.000 0.257 53 Q C -1.537 174.518 176.000 0.093 0.000 0.941 53 Q CA -0.601 55.235 55.803 0.055 0.000 0.931 53 Q CB 1.420 30.284 28.738 0.211 0.000 1.215 53 Q HN 0.603 nan 8.270 nan 0.000 0.437 54 V N 4.900 124.887 119.914 0.123 0.000 2.305 54 V HA 0.500 4.618 4.120 -0.003 0.000 0.275 54 V C 0.801 177.038 176.094 0.238 0.000 1.020 54 V CA 0.213 62.656 62.300 0.237 0.000 0.811 54 V CB 0.090 32.145 31.823 0.385 0.000 1.031 54 V HN 1.116 nan 8.190 nan 0.000 0.439 55 G N 4.276 113.176 108.800 0.167 0.000 2.543 55 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.286 55 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.286 55 G C 0.526 175.503 174.900 0.128 0.000 1.153 55 G CA 0.668 45.850 45.100 0.136 0.000 0.968 55 G HN 0.520 nan 8.290 nan 0.000 0.544 56 D N -0.195 120.284 120.400 0.132 0.000 2.354 56 D HA 0.098 4.736 4.640 -0.003 0.000 0.209 56 D C 0.656 177.044 176.300 0.147 0.000 1.015 56 D CA 0.140 54.207 54.000 0.111 0.000 0.867 56 D CB 0.188 41.038 40.800 0.084 0.000 0.933 56 D HN 0.315 nan 8.370 nan 0.000 0.520 57 W N 2.287 123.575 121.300 -0.020 0.000 2.304 57 W HA 0.266 4.924 4.660 -0.004 0.000 0.313 57 W C -0.705 175.780 176.519 -0.058 0.000 1.323 57 W CA -0.341 56.976 57.345 -0.048 0.000 1.223 57 W CB 0.578 30.000 29.460 -0.063 0.000 1.237 57 W HN -0.415 nan 8.180 nan 0.000 0.535 58 V N 9.068 128.682 119.914 -0.500 0.000 2.357 58 V HA 0.293 4.412 4.120 -0.003 0.000 0.284 58 V C -0.433 175.141 176.094 -0.867 0.000 1.018 58 V CA -1.051 60.910 62.300 -0.564 0.000 0.841 58 V CB 0.836 32.450 31.823 -0.347 0.000 0.991 58 V HN 0.444 nan 8.190 nan 0.000 0.437 59 L N 4.964 125.621 121.223 -0.943 0.000 2.322 59 L HA 0.646 4.984 4.340 -0.003 0.000 0.279 59 L C 1.104 177.743 176.870 -0.384 0.000 1.036 59 L CA 0.775 55.140 54.840 -0.792 0.000 0.807 59 L CB 2.059 43.527 42.059 -0.984 0.000 1.226 59 L HN 0.812 nan 8.230 nan 0.000 0.433 60 T N -0.651 113.758 114.554 -0.243 0.000 2.959 60 T HA 0.258 4.606 4.350 -0.003 0.000 0.254 60 T C 0.516 175.180 174.700 -0.060 0.000 1.003 60 T CA -0.184 61.833 62.100 -0.138 0.000 0.950 60 T CB 0.092 68.881 68.868 -0.131 0.000 1.090 60 T HN 0.510 nan 8.240 nan 0.000 0.503 61 Q N 1.647 121.426 119.800 -0.036 0.000 2.243 61 Q HA 0.400 4.738 4.340 -0.003 0.000 0.252 61 Q C 0.365 176.390 176.000 0.042 0.000 0.909 61 Q CA -0.200 55.616 55.803 0.023 0.000 0.922 61 Q CB 1.740 30.506 28.738 0.047 0.000 1.215 61 Q HN 0.323 nan 8.270 nan 0.000 0.427 62 N N 1.707 120.447 118.700 0.066 0.000 2.060 62 N HA -0.268 4.470 4.740 -0.003 0.000 0.195 62 N C 1.565 177.133 175.510 0.097 0.000 1.028 62 N CA 2.076 55.148 53.050 0.036 0.000 0.861 62 N CB 0.111 38.600 38.487 0.004 0.000 1.029 62 N HN 0.712 nan 8.380 nan 0.000 0.428 63 A N 0.195 123.122 122.820 0.179 0.000 1.933 63 A HA -0.026 4.292 4.320 -0.003 0.000 0.218 63 A C 2.248 179.918 177.584 0.143 0.000 1.175 63 A CA 1.821 53.972 52.037 0.189 0.000 0.628 63 A CB -1.000 18.108 19.000 0.181 0.000 0.814 63 A HN 0.439 nan 8.150 nan 0.000 0.444 64 A N -0.087 122.802 122.820 0.115 0.000 1.873 64 A HA -0.019 4.299 4.320 -0.003 0.000 0.215 64 A C 2.113 179.781 177.584 0.141 0.000 1.186 64 A CA 1.432 53.540 52.037 0.118 0.000 0.616 64 A CB -0.586 18.461 19.000 0.079 0.000 0.823 64 A HN 0.478 nan 8.150 nan 0.000 0.442 65 I N -0.229 120.394 120.570 0.088 0.000 2.179 65 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 65 I C 2.394 178.588 176.117 0.129 0.000 1.088 65 I CA 1.152 62.507 61.300 0.092 0.000 1.357 65 I CB -0.397 37.607 38.000 0.007 0.000 1.051 65 I HN 0.272 nan 8.210 nan 0.000 0.409 66 L N 0.386 121.664 121.223 0.091 0.000 2.042 66 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 66 L C 2.360 179.301 176.870 0.118 0.000 1.076 66 L CA 1.356 56.249 54.840 0.088 0.000 0.749 66 L CB -0.735 41.388 42.059 0.108 0.000 0.893 66 L HN 0.355 nan 8.230 nan 0.000 0.432 67 N N -0.903 117.885 118.700 0.146 0.000 2.216 67 N HA -0.213 4.525 4.740 -0.003 0.000 0.183 67 N C 1.821 177.423 175.510 0.152 0.000 1.017 67 N CA 1.154 54.289 53.050 0.143 0.000 0.861 67 N CB -0.155 38.419 38.487 0.146 0.000 0.986 67 N HN 0.305 nan 8.380 nan 0.000 0.428 68 Y N 1.994 122.352 120.300 0.096 0.000 2.145 68 Y HA -0.080 4.468 4.550 -0.003 0.000 0.286 68 Y C 2.231 178.183 175.900 0.087 0.000 1.145 68 Y CA 1.320 59.490 58.100 0.117 0.000 1.148 68 Y CB -0.447 38.117 38.460 0.173 0.000 0.981 68 Y HN -0.057 nan 8.280 nan 0.000 0.507 69 I N -0.634 119.953 120.570 0.029 0.000 2.208 69 I HA -0.371 3.797 4.170 -0.003 0.000 0.245 69 I C 2.231 178.304 176.117 -0.073 0.000 1.097 69 I CA 1.906 63.173 61.300 -0.054 0.000 1.363 69 I CB -0.850 37.149 38.000 -0.003 0.000 1.051 69 I HN 0.205 nan 8.210 nan 0.000 0.413 70 T N 0.087 114.633 114.554 -0.013 0.000 2.684 70 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 70 T C 1.544 176.221 174.700 -0.038 0.000 1.036 70 T CA 1.738 63.840 62.100 0.003 0.000 1.148 70 T CB -0.365 68.531 68.868 0.047 0.000 0.863 70 T HN 0.311 nan 8.240 nan 0.000 0.436 71 D N 1.192 121.550 120.400 -0.070 0.000 2.144 71 D HA -0.059 4.580 4.640 -0.003 0.000 0.199 71 D C 2.053 178.267 176.300 -0.143 0.000 0.984 71 D CA 0.851 54.797 54.000 -0.090 0.000 0.834 71 D CB -0.324 40.431 40.800 -0.074 0.000 0.955 71 D HN 0.615 nan 8.370 nan 0.000 0.465 72 I N -2.069 118.356 120.570 -0.242 0.000 3.226 72 I HA 0.237 4.405 4.170 -0.003 0.000 0.277 72 I C 0.974 177.030 176.117 -0.101 0.000 1.243 72 I CA -0.185 60.990 61.300 -0.209 0.000 1.459 72 I CB -0.076 37.722 38.000 -0.337 0.000 1.093 72 I HN -0.233 nan 8.210 nan 0.000 0.453 73 A N 2.644 125.418 122.820 -0.075 0.000 2.477 73 A HA 0.437 4.755 4.320 -0.003 0.000 0.246 73 A C -2.178 175.393 177.584 -0.023 0.000 1.078 73 A CA -0.945 51.074 52.037 -0.030 0.000 0.770 73 A CB -0.832 18.162 19.000 -0.010 0.000 1.011 73 A HN 0.188 nan 8.150 nan 0.000 0.494 74 P HA 0.197 nan 4.420 nan 0.000 0.265 74 P C 0.868 178.159 177.300 -0.016 0.000 1.193 74 P CA 0.565 63.658 63.100 -0.012 0.000 0.765 74 P CB 0.799 32.496 31.700 -0.005 0.000 0.823 75 A N 3.458 126.269 122.820 -0.016 0.000 1.986 75 A HA -0.259 4.060 4.320 -0.003 0.000 0.220 75 A C 2.048 179.618 177.584 -0.024 0.000 1.171 75 A CA 1.699 53.725 52.037 -0.017 0.000 0.640 75 A CB -1.027 17.965 19.000 -0.013 0.000 0.811 75 A HN 0.662 nan 8.150 nan 0.000 0.451 76 E N 0.290 120.477 120.200 -0.023 0.000 2.171 76 E HA -0.249 4.099 4.350 -0.003 0.000 0.197 76 E C 1.843 178.417 176.600 -0.044 0.000 0.997 76 E CA 1.131 57.514 56.400 -0.028 0.000 0.810 76 E CB -0.284 29.404 29.700 -0.021 0.000 0.738 76 E HN 0.536 nan 8.360 nan 0.000 0.467 77 R N -0.483 119.991 120.500 -0.044 0.000 2.193 77 R HA -0.074 4.264 4.340 -0.003 0.000 0.229 77 R C 1.535 177.773 176.300 -0.104 0.000 1.110 77 R CA 0.907 56.969 56.100 -0.064 0.000 0.988 77 R CB -0.781 29.500 30.300 -0.032 0.000 0.871 77 R HN 0.376 nan 8.270 nan 0.000 0.458 78 G N 1.359 110.109 108.800 -0.082 0.000 2.273 78 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.280 78 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.280 78 G C 0.511 175.344 174.900 -0.111 0.000 1.047 78 G CA 0.272 45.315 45.100 -0.096 0.000 0.869 78 G HN 0.338 nan 8.290 nan 0.000 0.502 79 L N -0.498 120.686 121.223 -0.065 0.000 2.567 79 L HA 0.196 4.535 4.340 -0.003 0.000 0.225 79 L C 1.874 178.748 176.870 0.007 0.000 1.119 79 L CA 0.935 55.758 54.840 -0.029 0.000 0.871 79 L CB 0.382 42.457 42.059 0.027 0.000 1.036 79 L HN 0.266 nan 8.230 nan 0.000 0.459 80 S N -0.632 115.069 115.700 0.001 0.000 2.578 80 S HA 0.399 4.867 4.470 -0.003 0.000 0.231 80 S C 1.108 175.719 174.600 0.019 0.000 0.994 80 S CA 0.268 58.480 58.200 0.020 0.000 0.956 80 S CB 0.882 64.091 63.200 0.015 0.000 0.870 80 S HN 0.572 nan 8.310 nan 0.000 0.494 81 G N 3.552 112.355 108.800 0.004 0.000 2.556 81 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.283 81 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.283 81 G C 0.291 175.195 174.900 0.007 0.000 1.177 81 G CA 0.581 45.687 45.100 0.009 0.000 0.978 81 G HN 0.571 nan 8.290 nan 0.000 0.554 82 D N 1.148 121.559 120.400 0.018 0.000 2.349 82 D HA 0.378 5.016 4.640 -0.003 0.000 0.224 82 D C 1.899 178.207 176.300 0.014 0.000 1.029 82 D CA 1.376 55.385 54.000 0.014 0.000 0.879 82 D CB -0.453 40.358 40.800 0.019 0.000 0.906 82 D HN 2.208 nan 8.370 nan 0.000 0.528 83 G N 0.089 108.899 108.800 0.017 0.000 2.179 83 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 83 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 83 G C 0.499 175.411 174.900 0.021 0.000 0.977 83 G CA 0.595 45.705 45.100 0.017 0.000 0.641 83 G HN 0.842 nan 8.290 nan 0.000 0.533 84 S N -0.545 115.169 115.700 0.024 0.000 2.617 84 S HA 0.632 5.100 4.470 -0.003 0.000 0.259 84 S C 1.750 176.367 174.600 0.029 0.000 1.301 84 S CA -0.138 58.077 58.200 0.025 0.000 0.984 84 S CB 1.032 64.248 63.200 0.026 0.000 0.954 84 S HN 0.403 nan 8.310 nan 0.000 0.572 85 L N 0.477 121.716 121.223 0.027 0.000 2.056 85 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 85 L C 2.839 179.729 176.870 0.033 0.000 1.078 85 L CA 1.662 56.519 54.840 0.029 0.000 0.749 85 L CB -0.709 41.364 42.059 0.024 0.000 0.901 85 L HN 0.844 nan 8.230 nan 0.000 0.433 86 K N 0.713 121.133 120.400 0.034 0.000 2.057 86 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 86 K C 2.154 178.785 176.600 0.052 0.000 1.049 86 K CA 1.457 57.768 56.287 0.039 0.000 0.931 86 K CB -0.053 32.470 32.500 0.038 0.000 0.714 86 K HN 0.264 nan 8.250 nan 0.000 0.440 87 A N 1.470 124.322 122.820 0.052 0.000 1.930 87 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 87 A C 2.040 179.666 177.584 0.071 0.000 1.175 87 A CA 1.056 53.131 52.037 0.063 0.000 0.627 87 A CB -0.337 18.694 19.000 0.051 0.000 0.815 87 A HN 0.212 nan 8.150 nan 0.000 0.443 88 R N -0.269 120.267 120.500 0.060 0.000 2.115 88 R HA 0.046 4.384 4.340 -0.003 0.000 0.226 88 R C 2.282 178.624 176.300 0.070 0.000 1.100 88 R CA 1.309 57.448 56.100 0.065 0.000 0.980 88 R CB -1.253 29.080 30.300 0.054 0.000 0.875 88 R HN 0.522 nan 8.270 nan 0.000 0.445 89 A N 1.200 124.054 122.820 0.057 0.000 1.968 89 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 89 A C 1.920 179.535 177.584 0.052 0.000 1.169 89 A CA 0.936 53.000 52.037 0.044 0.000 0.638 89 A CB -0.104 18.913 19.000 0.027 0.000 0.812 89 A HN 0.106 nan 8.150 nan 0.000 0.446 90 E N 0.143 120.395 120.200 0.085 0.000 2.072 90 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 90 E C 1.943 178.680 176.600 0.229 0.000 0.985 90 E CA 1.015 57.503 56.400 0.147 0.000 0.801 90 E CB -0.369 29.430 29.700 0.166 0.000 0.750 90 E HN 0.727 nan 8.360 nan 0.000 0.452 91 I N 1.701 122.384 120.570 0.188 0.000 2.179 91 I HA -0.277 3.892 4.170 -0.003 0.000 0.242 91 I C 2.016 178.252 176.117 0.198 0.000 1.088 91 I CA 0.895 62.322 61.300 0.211 0.000 1.357 91 I CB -0.313 37.782 38.000 0.159 0.000 1.051 91 I HN 0.019 nan 8.210 nan 0.000 0.409 92 N N 1.090 119.867 118.700 0.129 0.000 2.104 92 N HA -0.209 4.529 4.740 -0.003 0.000 0.190 92 N C 1.869 177.411 175.510 0.053 0.000 1.024 92 N CA 1.403 54.511 53.050 0.097 0.000 0.853 92 N CB -0.476 38.052 38.487 0.068 0.000 1.008 92 N HN 0.470 nan 8.380 nan 0.000 0.424 93 R N -0.383 120.104 120.500 -0.021 0.000 2.081 93 R HA -0.102 4.237 4.340 -0.003 0.000 0.235 93 R C 1.745 177.882 176.300 -0.273 0.000 1.131 93 R CA 1.331 57.313 56.100 -0.195 0.000 0.960 93 R CB -0.865 29.239 30.300 -0.327 0.000 0.856 93 R HN 0.242 nan 8.270 nan 0.000 0.436 94 W N 1.059 122.371 121.300 0.019 0.000 2.476 94 W HA 0.193 4.851 4.660 -0.003 0.000 0.281 94 W C 2.130 178.729 176.519 0.133 0.000 1.230 94 W CA 0.108 57.482 57.345 0.047 0.000 1.287 94 W CB 0.009 29.465 29.460 -0.006 0.000 1.108 94 W HN -0.029 nan 8.180 nan 0.000 0.567 95 I N 0.142 120.887 120.570 0.292 0.000 2.202 95 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 95 I C 2.567 178.752 176.117 0.114 0.000 1.091 95 I CA 1.417 62.866 61.300 0.248 0.000 1.368 95 I CB -0.829 37.328 38.000 0.261 0.000 1.058 95 I HN -0.052 nan 8.210 nan 0.000 0.410 96 A N 0.479 123.347 122.820 0.081 0.000 1.972 96 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 96 A C 2.190 179.759 177.584 -0.024 0.000 1.169 96 A CA 1.224 53.270 52.037 0.016 0.000 0.635 96 A CB -0.874 18.125 19.000 -0.003 0.000 0.810 96 A HN 0.477 nan 8.150 nan 0.000 0.446 97 F N 1.346 121.207 119.950 -0.147 0.000 2.102 97 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 97 F C 2.474 178.192 175.800 -0.137 0.000 1.105 97 F CA 2.067 59.972 58.000 -0.158 0.000 1.239 97 F CB -0.411 38.488 39.000 -0.168 0.000 0.991 97 F HN 0.189 nan 8.300 nan 0.000 0.474 98 S N 0.148 115.708 115.700 -0.233 0.000 2.371 98 S HA -0.169 4.299 4.470 -0.003 0.000 0.224 98 S C 1.739 175.974 174.600 -0.609 0.000 1.029 98 S CA 1.231 59.112 58.200 -0.532 0.000 0.978 98 S CB -0.622 62.180 63.200 -0.664 0.000 0.833 98 S HN 0.480 nan 8.310 nan 0.000 0.466 99 N N 1.651 120.018 118.700 -0.555 0.000 2.084 99 N HA -0.101 4.637 4.740 -0.003 0.000 0.190 99 N C 1.693 177.159 175.510 -0.073 0.000 1.030 99 N CA 1.967 54.913 53.050 -0.173 0.000 0.849 99 N CB -0.141 38.397 38.487 0.085 0.000 1.012 99 N HN 0.441 nan 8.380 nan 0.000 0.423 100 S N -2.504 113.117 115.700 -0.131 0.000 2.526 100 S HA 0.231 4.699 4.470 -0.003 0.000 0.220 100 S C 0.727 175.199 174.600 -0.212 0.000 1.017 100 S CA -0.222 57.895 58.200 -0.139 0.000 0.930 100 S CB 0.452 63.603 63.200 -0.080 0.000 0.856 100 S HN 0.137 nan 8.310 nan 0.000 0.497 101 D N 1.437 121.664 120.400 -0.288 0.000 2.725 101 D HA 0.222 4.860 4.640 -0.003 0.000 0.269 101 D C 2.044 178.099 176.300 -0.408 0.000 1.018 101 D CA 0.635 54.425 54.000 -0.351 0.000 0.956 101 D CB -0.172 40.396 40.800 -0.387 0.000 1.141 101 D HN 0.237 nan 8.370 nan 0.000 0.478 102 V N 1.148 120.761 119.914 -0.502 0.000 2.239 102 V HA -0.192 3.926 4.120 -0.003 0.000 0.242 102 V C 2.417 178.528 176.094 0.027 0.000 1.038 102 V CA 1.704 63.789 62.300 -0.358 0.000 1.002 102 V CB -0.766 30.792 31.823 -0.442 0.000 0.641 102 V HN 0.297 nan 8.190 nan 0.000 0.449 103 H N 1.143 120.212 119.070 -0.001 0.000 2.289 103 H HA -0.168 4.387 4.556 -0.002 0.000 0.294 103 H C -0.322 174.970 175.328 -0.060 0.000 1.095 103 H CA 2.220 58.409 56.048 0.236 0.000 1.256 103 H CB -0.715 29.216 29.762 0.282 0.000 1.359 103 H HN 0.366 nan 8.280 nan 0.000 0.487 104 P HA -0.117 nan 4.420 nan 0.000 0.223 104 P C 1.268 178.021 177.300 -0.913 0.000 1.151 104 P CA 0.927 63.184 63.100 -1.404 0.000 0.787 104 P CB -0.046 30.810 31.700 -1.408 0.000 0.788 105 M N -2.140 117.223 119.600 -0.395 0.000 2.476 105 M HA -0.046 4.432 4.480 -0.003 0.000 0.262 105 M C 1.051 177.262 176.300 -0.149 0.000 1.079 105 M CA 1.351 56.494 55.300 -0.262 0.000 1.104 105 M CB -1.093 31.333 32.600 -0.291 0.000 1.409 105 M HN -0.103 nan 8.290 nan 0.000 0.467 106 Y N -2.325 118.010 120.300 0.058 0.000 2.544 106 Y HA -0.130 4.418 4.550 -0.003 0.000 0.286 106 Y C 1.393 177.554 175.900 0.435 0.000 1.141 106 Y CA 0.481 58.762 58.100 0.300 0.000 1.299 106 Y CB -0.321 38.411 38.460 0.453 0.000 1.030 106 Y HN 0.245 nan 8.280 nan 0.000 0.543 107 W N -0.012 121.474 121.300 0.310 0.000 2.304 107 W HA -0.278 4.380 4.660 -0.003 0.000 0.315 107 W C 2.518 179.146 176.519 0.182 0.000 1.233 107 W CA 1.509 58.988 57.345 0.223 0.000 1.261 107 W CB -1.421 28.123 29.460 0.140 0.000 1.150 107 W HN 0.050 nan 8.180 nan 0.000 0.494 108 A N -0.571 122.452 122.820 0.338 0.000 2.067 108 A HA -0.051 4.267 4.320 -0.003 0.000 0.219 108 A C 2.047 179.694 177.584 0.104 0.000 1.158 108 A CA 1.121 53.263 52.037 0.175 0.000 0.661 108 A CB -0.826 18.236 19.000 0.105 0.000 0.801 108 A HN 0.272 nan 8.150 nan 0.000 0.452 109 L N -2.346 118.957 121.223 0.134 0.000 2.558 109 L HA 0.146 4.484 4.340 -0.003 0.000 0.225 109 L C 0.357 177.028 176.870 -0.333 0.000 1.128 109 L CA 0.313 55.123 54.840 -0.050 0.000 0.868 109 L CB 0.037 42.105 42.059 0.015 0.000 1.006 109 L HN 0.350 nan 8.230 nan 0.000 0.454 110 F N -0.522 119.499 119.950 0.118 0.000 2.841 110 F HA 0.392 4.917 4.527 -0.003 0.000 0.358 110 F C 1.314 177.127 175.800 0.021 0.000 1.261 110 F CA -0.189 57.841 58.000 0.051 0.000 1.233 110 F CB 0.683 39.698 39.000 0.025 0.000 1.008 110 F HN 0.004 nan 8.300 nan 0.000 0.507 111 G N 0.123 108.979 108.800 0.093 0.000 2.162 111 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.260 111 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.260 111 G C 1.464 176.403 174.900 0.065 0.000 0.976 111 G CA 0.252 45.381 45.100 0.048 0.000 0.655 111 G HN 0.701 nan 8.290 nan 0.000 0.533 112 G N -0.142 108.732 108.800 0.122 0.000 2.509 112 G HA2 0.194 4.152 3.960 -0.003 0.000 0.218 112 G HA3 0.194 4.152 3.960 -0.003 0.000 0.218 112 G C 1.463 176.487 174.900 0.208 0.000 1.124 112 G CA 2.061 47.245 45.100 0.140 0.000 0.776 112 G HN 1.515 nan 8.290 nan 0.000 0.547 113 T N -2.695 111.909 114.554 0.083 0.000 3.176 113 T HA 0.598 4.946 4.350 -0.003 0.000 0.263 113 T C 2.032 176.503 174.700 -0.381 0.000 1.021 113 T CA 0.759 62.756 62.100 -0.171 0.000 0.905 113 T CB 0.871 69.653 68.868 -0.144 0.000 1.057 113 T HN 0.173 nan 8.240 nan 0.000 0.558 114 A N 1.796 124.536 122.820 -0.134 0.000 2.024 114 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 114 A C 1.944 179.447 177.584 -0.135 0.000 1.164 114 A CA 1.478 53.450 52.037 -0.110 0.000 0.643 114 A CB -1.175 17.812 19.000 -0.023 0.000 0.806 114 A HN 0.898 nan 8.150 nan 0.000 0.451 115 Y N -0.870 119.424 120.300 -0.010 0.000 2.384 115 Y HA -0.093 4.456 4.550 -0.002 0.000 0.289 115 Y C 1.593 177.490 175.900 -0.005 0.000 1.152 115 Y CA 1.063 59.157 58.100 -0.010 0.000 1.258 115 Y CB -0.849 37.603 38.460 -0.013 0.000 0.979 115 Y HN 0.168 nan 8.280 nan 0.000 0.549 116 L N 0.449 121.275 121.223 -0.661 0.000 2.131 116 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 116 L C 1.226 178.009 176.870 -0.144 0.000 1.092 116 L CA 1.608 56.224 54.840 -0.374 0.000 0.759 116 L CB -0.737 41.071 42.059 -0.418 0.000 0.903 116 L HN 0.361 nan 8.230 nan 0.000 0.435 117 Q N -0.315 119.410 119.800 -0.125 0.000 2.457 117 Q HA -0.267 4.072 4.340 -0.003 0.000 0.283 117 Q C -0.375 175.595 176.000 -0.051 0.000 1.234 117 Q CA 0.943 56.710 55.803 -0.060 0.000 0.877 117 Q CB -1.487 27.237 28.738 -0.022 0.000 1.250 117 Q HN 0.503 nan 8.270 nan 0.000 0.481 118 D N -1.895 118.464 120.400 -0.068 0.000 2.736 118 D HA 0.261 4.899 4.640 -0.003 0.000 0.243 118 D C -2.046 174.220 176.300 -0.056 0.000 1.304 118 D CA -2.041 51.929 54.000 -0.051 0.000 0.934 118 D CB 1.474 42.248 40.800 -0.042 0.000 1.382 118 D HN -0.282 nan 8.370 nan 0.000 0.571 119 P HA -0.201 nan 4.420 nan 0.000 0.215 119 P C 1.214 178.490 177.300 -0.040 0.000 1.153 119 P CA 1.143 64.218 63.100 -0.041 0.000 0.853 119 P CB 0.214 31.895 31.700 -0.030 0.000 0.788 120 Q N -1.074 118.706 119.800 -0.033 0.000 2.084 120 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 120 Q C 2.010 177.989 176.000 -0.035 0.000 0.978 120 Q CA 1.956 57.742 55.803 -0.029 0.000 0.844 120 Q CB -0.620 28.105 28.738 -0.022 0.000 0.898 120 Q HN 0.022 nan 8.270 nan 0.000 0.426 121 M N 0.001 119.575 119.600 -0.044 0.000 2.132 121 M HA -0.077 4.401 4.480 -0.003 0.000 0.263 121 M C 2.234 178.492 176.300 -0.071 0.000 1.065 121 M CA 1.254 56.522 55.300 -0.053 0.000 1.122 121 M CB -0.645 31.919 32.600 -0.059 0.000 1.365 121 M HN 0.339 nan 8.290 nan 0.000 0.411 122 I N 0.266 120.784 120.570 -0.087 0.000 2.226 122 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 122 I C 2.619 178.698 176.117 -0.062 0.000 1.100 122 I CA 1.261 62.504 61.300 -0.095 0.000 1.374 122 I CB -0.590 37.350 38.000 -0.099 0.000 1.057 122 I HN 0.209 nan 8.210 nan 0.000 0.413 123 A N 0.672 123.463 122.820 -0.049 0.000 1.933 123 A HA -0.196 4.123 4.320 -0.003 0.000 0.218 123 A C 2.399 179.965 177.584 -0.030 0.000 1.175 123 A CA 1.435 53.450 52.037 -0.037 0.000 0.628 123 A CB -0.541 18.441 19.000 -0.031 0.000 0.814 123 A HN 0.306 nan 8.150 nan 0.000 0.444 124 R N 0.021 120.503 120.500 -0.029 0.000 2.096 124 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 124 R C 2.672 178.960 176.300 -0.020 0.000 1.127 124 R CA 1.616 57.703 56.100 -0.022 0.000 0.968 124 R CB -0.347 29.942 30.300 -0.019 0.000 0.861 124 R HN 0.729 nan 8.270 nan 0.000 0.440 125 S N 0.527 116.212 115.700 -0.025 0.000 2.382 125 S HA -0.197 4.271 4.470 -0.003 0.000 0.228 125 S C 1.881 176.476 174.600 -0.010 0.000 1.027 125 S CA 1.014 59.206 58.200 -0.014 0.000 0.991 125 S CB -0.072 63.114 63.200 -0.024 0.000 0.823 125 S HN 0.344 nan 8.310 nan 0.000 0.469 126 Q N 0.758 120.545 119.800 -0.021 0.000 2.083 126 Q HA -0.053 4.285 4.340 -0.003 0.000 0.198 126 Q C 1.785 177.768 176.000 -0.027 0.000 0.969 126 Q CA 1.454 57.242 55.803 -0.024 0.000 0.838 126 Q CB -0.189 28.528 28.738 -0.034 0.000 0.900 126 Q HN 0.557 nan 8.270 nan 0.000 0.436 127 D N 0.456 120.842 120.400 -0.023 0.000 2.117 127 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 127 D C 1.535 177.821 176.300 -0.023 0.000 0.987 127 D CA 1.151 55.139 54.000 -0.020 0.000 0.829 127 D CB -0.332 40.459 40.800 -0.016 0.000 0.961 127 D HN 0.182 nan 8.370 nan 0.000 0.460 128 N N 0.686 119.373 118.700 -0.022 0.000 2.069 128 N HA -0.160 4.578 4.740 -0.003 0.000 0.191 128 N C 1.678 177.163 175.510 -0.042 0.000 1.031 128 N CA 1.959 54.994 53.050 -0.024 0.000 0.852 128 N CB -0.121 38.358 38.487 -0.013 0.000 1.018 128 N HN 0.069 nan 8.380 nan 0.000 0.423 129 A N 0.656 123.447 122.820 -0.048 0.000 1.883 129 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 129 A C 2.238 179.748 177.584 -0.124 0.000 1.186 129 A CA 1.430 53.413 52.037 -0.089 0.000 0.624 129 A CB -0.594 18.364 19.000 -0.069 0.000 0.822 129 A HN 0.374 nan 8.150 nan 0.000 0.444 130 R N -0.844 119.607 120.500 -0.081 0.000 2.092 130 R HA -0.133 4.205 4.340 -0.003 0.000 0.231 130 R C 2.458 178.737 176.300 -0.035 0.000 1.119 130 R CA 1.650 57.716 56.100 -0.056 0.000 0.970 130 R CB -0.285 30.002 30.300 -0.021 0.000 0.864 130 R HN 0.698 nan 8.270 nan 0.000 0.440 131 Q N 0.203 119.983 119.800 -0.033 0.000 2.079 131 Q HA -0.079 4.259 4.340 -0.003 0.000 0.200 131 Q C 1.947 177.928 176.000 -0.033 0.000 0.974 131 Q CA 1.086 56.877 55.803 -0.020 0.000 0.840 131 Q CB 0.162 28.890 28.738 -0.016 0.000 0.898 131 Q HN 0.115 nan 8.270 nan 0.000 0.430 132 K N 0.535 120.898 120.400 -0.063 0.000 2.103 132 K HA -0.063 4.255 4.320 -0.003 0.000 0.204 132 K C 2.077 178.602 176.600 -0.126 0.000 1.052 132 K CA 0.794 57.029 56.287 -0.086 0.000 0.945 132 K CB -0.141 32.297 32.500 -0.103 0.000 0.722 132 K HN 0.250 nan 8.250 nan 0.000 0.443 133 L N 0.558 121.681 121.223 -0.168 0.000 2.083 133 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 133 L C 2.712 179.516 176.870 -0.110 0.000 1.083 133 L CA 0.985 55.668 54.840 -0.262 0.000 0.752 133 L CB -0.282 41.597 42.059 -0.300 0.000 0.899 133 L HN 0.102 nan 8.230 nan 0.000 0.433 134 R N -0.094 120.427 120.500 0.036 0.000 2.081 134 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 134 R C 2.049 178.410 176.300 0.103 0.000 1.131 134 R CA 1.615 57.789 56.100 0.124 0.000 0.960 134 R CB -0.645 29.699 30.300 0.074 0.000 0.856 134 R HN 0.092 nan 8.270 nan 0.000 0.436 135 V N 0.880 120.817 119.914 0.039 0.000 2.295 135 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 135 V C 2.334 178.473 176.094 0.075 0.000 1.049 135 V CA 1.980 64.307 62.300 0.044 0.000 1.024 135 V CB -0.473 31.358 31.823 0.015 0.000 0.648 135 V HN 0.323 nan 8.190 nan 0.000 0.447 136 L N -1.610 119.624 121.223 0.019 0.000 2.083 136 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 136 L C 2.524 179.547 176.870 0.255 0.000 1.083 136 L CA 1.637 56.524 54.840 0.078 0.000 0.752 136 L CB -0.621 41.304 42.059 -0.223 0.000 0.899 136 L HN 0.304 nan 8.230 nan 0.000 0.433 137 Y N -0.017 120.401 120.300 0.197 0.000 2.373 137 Y HA -0.170 4.378 4.550 -0.003 0.000 0.293 137 Y C 2.687 178.668 175.900 0.136 0.000 1.129 137 Y CA 0.646 58.857 58.100 0.185 0.000 1.226 137 Y CB -0.517 38.019 38.460 0.126 0.000 1.000 137 Y HN 0.232 nan 8.280 nan 0.000 0.549 138 Q N -0.404 119.546 119.800 0.249 0.000 2.119 138 Q HA -0.188 4.150 4.340 -0.003 0.000 0.201 138 Q C 2.355 178.441 176.000 0.144 0.000 0.972 138 Q CA 1.143 57.039 55.803 0.156 0.000 0.847 138 Q CB -0.104 28.701 28.738 0.113 0.000 0.903 138 Q HN 0.389 nan 8.270 nan 0.000 0.433 139 R N 0.132 120.732 120.500 0.167 0.000 2.066 139 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 139 R C 2.174 178.559 176.300 0.141 0.000 1.131 139 R CA 1.290 57.476 56.100 0.142 0.000 0.955 139 R CB -0.219 30.169 30.300 0.146 0.000 0.851 139 R HN 0.223 nan 8.270 nan 0.000 0.432 140 A N 0.521 123.443 122.820 0.170 0.000 1.902 140 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 140 A C 1.779 179.381 177.584 0.029 0.000 1.181 140 A CA 1.999 54.083 52.037 0.077 0.000 0.623 140 A CB -0.677 18.474 19.000 0.251 0.000 0.818 140 A HN 0.537 nan 8.150 nan 0.000 0.443 141 D N -0.397 120.051 120.400 0.080 0.000 2.117 141 D HA -0.017 4.621 4.640 -0.003 0.000 0.197 141 D C 2.007 178.309 176.300 0.004 0.000 0.987 141 D CA 1.518 55.534 54.000 0.027 0.000 0.829 141 D CB -0.175 40.656 40.800 0.051 0.000 0.961 141 D HN 0.336 nan 8.370 nan 0.000 0.460 142 A N -0.666 122.186 122.820 0.054 0.000 1.933 142 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 142 A C 2.111 179.755 177.584 0.099 0.000 1.175 142 A CA 2.034 54.111 52.037 0.066 0.000 0.628 142 A CB -1.083 17.982 19.000 0.108 0.000 0.814 142 A HN 0.522 nan 8.150 nan 0.000 0.444 143 H N -0.333 118.751 119.070 0.022 0.000 2.363 143 H HA 0.110 4.665 4.556 -0.003 0.000 0.301 143 H C 1.578 176.922 175.328 0.028 0.000 1.074 143 H CA 1.655 57.726 56.048 0.038 0.000 1.354 143 H CB -0.210 29.483 29.762 -0.114 0.000 1.397 143 H HN 0.349 nan 8.280 nan 0.000 0.516 144 L N 0.170 121.302 121.223 -0.152 0.000 2.465 144 L HA -0.050 4.288 4.340 -0.003 0.000 0.224 144 L C 2.236 178.970 176.870 -0.226 0.000 1.145 144 L CA 0.645 55.355 54.840 -0.217 0.000 0.834 144 L CB -0.178 41.754 42.059 -0.212 0.000 0.944 144 L HN 0.233 nan 8.230 nan 0.000 0.451 145 K N -0.547 119.684 120.400 -0.282 0.000 2.147 145 K HA -0.111 4.207 4.320 -0.003 0.000 0.205 145 K C 1.131 177.323 176.600 -0.680 0.000 1.049 145 K CA 0.961 56.953 56.287 -0.493 0.000 0.936 145 K CB 0.032 32.141 32.500 -0.652 0.000 0.722 145 K HN 0.457 nan 8.250 nan 0.000 0.446 146 H N -1.416 117.517 119.070 -0.228 0.000 2.674 146 H HA 0.203 4.757 4.556 -0.003 0.000 0.274 146 H C -0.466 174.423 175.328 -0.732 0.000 1.121 146 H CA -0.027 55.775 56.048 -0.410 0.000 1.132 146 H CB 0.440 29.956 29.762 -0.408 0.000 1.606 146 H HN 0.140 nan 8.280 nan 0.000 0.558 147 H N -0.467 118.462 119.070 -0.234 0.000 2.856 147 H HA 0.211 4.765 4.556 -0.003 0.000 0.355 147 H C 0.516 175.670 175.328 -0.290 0.000 1.079 147 H CA -0.542 55.347 56.048 -0.265 0.000 1.240 147 H CB 1.313 30.810 29.762 -0.441 0.000 1.701 147 H HN -0.139 nan 8.280 nan 0.000 0.527 148 N N 1.274 119.854 118.700 -0.199 0.000 2.333 148 N HA -0.030 4.709 4.740 -0.003 0.000 0.178 148 N C -0.527 174.538 175.510 -0.741 0.000 1.018 148 N CA 0.713 53.456 53.050 -0.511 0.000 0.882 148 N CB 0.355 38.454 38.487 -0.647 0.000 0.984 148 N HN 0.508 nan 8.380 nan 0.000 0.434 149 W N -0.384 120.948 121.300 0.054 0.000 2.781 149 W HA 0.451 5.109 4.660 -0.003 0.000 0.345 149 W C 1.167 177.641 176.519 -0.075 0.000 1.085 149 W CA -0.880 56.499 57.345 0.056 0.000 1.198 149 W CB 0.788 30.276 29.460 0.046 0.000 1.423 149 W HN -0.263 nan 8.180 nan 0.000 0.532 150 L N 1.917 123.182 121.223 0.071 0.000 2.017 150 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 150 L C 1.152 177.865 176.870 -0.262 0.000 1.073 150 L CA 1.346 55.946 54.840 -0.400 0.000 0.745 150 L CB -0.666 41.008 42.059 -0.643 0.000 0.894 150 L HN 0.493 nan 8.230 nan 0.000 0.432 151 A N -0.719 122.119 122.820 0.031 0.000 2.342 151 A HA 0.437 4.755 4.320 -0.003 0.000 0.323 151 A C 0.225 177.896 177.584 0.145 0.000 1.125 151 A CA -0.528 51.597 52.037 0.146 0.000 0.785 151 A CB 0.818 19.956 19.000 0.231 0.000 1.221 151 A HN 0.396 nan 8.150 nan 0.000 0.463 152 N N 1.048 119.828 118.700 0.135 0.000 2.681 152 N HA -0.252 4.486 4.740 -0.003 0.000 0.250 152 N C 0.964 176.556 175.510 0.137 0.000 1.133 152 N CA 2.041 55.163 53.050 0.119 0.000 0.732 152 N CB -1.417 37.124 38.487 0.090 0.000 1.107 152 N HN 2.175 nan 8.380 nan 0.000 0.559 153 G N -0.464 108.453 108.800 0.195 0.000 2.203 153 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.263 153 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.263 153 G C -0.151 174.947 174.900 0.329 0.000 1.012 153 G CA 1.157 46.416 45.100 0.264 0.000 0.749 153 G HN 0.626 nan 8.290 nan 0.000 0.512 154 Q N -1.083 118.828 119.800 0.186 0.000 2.389 154 Q HA 0.450 4.789 4.340 -0.003 0.000 0.277 154 Q C 0.348 176.099 176.000 -0.415 0.000 1.082 154 Q CA -1.152 54.562 55.803 -0.148 0.000 0.810 154 Q CB 1.708 30.374 28.738 -0.120 0.000 1.374 154 Q HN 0.561 nan 8.270 nan 0.000 0.422 155 R N 0.493 120.330 120.500 -1.105 0.000 2.570 155 R HA 0.366 4.704 4.340 -0.003 0.000 0.277 155 R C -0.435 175.629 176.300 -0.394 0.000 1.039 155 R CA 0.257 55.714 56.100 -1.072 0.000 1.065 155 R CB 0.352 29.467 30.300 -1.975 0.000 0.964 155 R HN 0.664 nan 8.270 nan 0.000 0.428 156 S N 1.181 116.889 115.700 0.014 0.000 2.794 156 S HA 0.427 4.895 4.470 -0.003 0.000 0.299 156 S C 0.938 175.769 174.600 0.385 0.000 1.179 156 S CA -0.572 57.746 58.200 0.198 0.000 0.838 156 S CB 1.136 64.427 63.200 0.151 0.000 1.206 156 S HN 0.593 nan 8.310 nan 0.000 0.523 157 G N 0.299 109.266 108.800 0.279 0.000 2.470 157 G HA2 0.111 4.069 3.960 -0.003 0.000 0.220 157 G HA3 0.111 4.069 3.960 -0.003 0.000 0.220 157 G C 1.408 176.489 174.900 0.302 0.000 1.121 157 G CA 0.936 46.175 45.100 0.231 0.000 0.766 157 G HN 1.196 nan 8.290 nan 0.000 0.553 158 A N 1.324 124.346 122.820 0.336 0.000 1.877 158 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 158 A C 2.097 179.939 177.584 0.430 0.000 1.186 158 A CA 1.980 54.248 52.037 0.385 0.000 0.620 158 A CB -0.377 18.849 19.000 0.377 0.000 0.822 158 A HN 0.327 nan 8.150 nan 0.000 0.443 159 D N 0.087 120.777 120.400 0.484 0.000 2.117 159 D HA -0.061 4.577 4.640 -0.003 0.000 0.198 159 D C 2.285 178.970 176.300 0.642 0.000 0.982 159 D CA 1.451 55.879 54.000 0.714 0.000 0.828 159 D CB -0.397 40.907 40.800 0.840 0.000 0.967 159 D HN 0.438 nan 8.370 nan 0.000 0.464 160 A N 0.693 123.741 122.820 0.380 0.000 1.908 160 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 160 A C 2.183 179.915 177.584 0.247 0.000 1.181 160 A CA 1.160 53.264 52.037 0.113 0.000 0.627 160 A CB -0.916 17.944 19.000 -0.233 0.000 0.818 160 A HN 0.210 nan 8.150 nan 0.000 0.445 161 Y N -0.331 120.058 120.300 0.148 0.000 2.163 161 Y HA -0.098 4.450 4.550 -0.003 0.000 0.288 161 Y C 2.135 178.101 175.900 0.111 0.000 1.136 161 Y CA 1.164 59.320 58.100 0.093 0.000 1.147 161 Y CB -0.765 37.773 38.460 0.130 0.000 0.987 161 Y HN 0.253 nan 8.280 nan 0.000 0.509 162 L N -0.343 121.145 121.223 0.442 0.000 2.012 162 L HA -0.263 4.075 4.340 -0.003 0.000 0.210 162 L C 2.340 179.468 176.870 0.430 0.000 1.073 162 L CA 2.167 57.250 54.840 0.405 0.000 0.748 162 L CB -1.474 40.812 42.059 0.379 0.000 0.891 162 L HN 0.365 nan 8.230 nan 0.000 0.431 163 Y N -0.609 119.952 120.300 0.435 0.000 2.165 163 Y HA -0.252 4.296 4.550 -0.003 0.000 0.286 163 Y C 2.254 178.194 175.900 0.066 0.000 1.155 163 Y CA 2.212 60.486 58.100 0.290 0.000 1.164 163 Y CB -0.693 37.810 38.460 0.072 0.000 0.978 163 Y HN 0.038 nan 8.280 nan 0.000 0.513 164 V N 0.343 120.087 119.914 -0.283 0.000 2.407 164 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 164 V C 2.610 178.015 176.094 -1.149 0.000 1.055 164 V CA 2.387 64.300 62.300 -0.646 0.000 1.049 164 V CB -1.535 30.022 31.823 -0.443 0.000 0.662 164 V HN 0.722 nan 8.190 nan 0.000 0.455 165 T N -1.351 112.688 114.554 -0.858 0.000 2.821 165 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 165 T C 1.878 176.415 174.700 -0.272 0.000 1.046 165 T CA 1.359 62.965 62.100 -0.823 0.000 1.139 165 T CB -0.490 68.284 68.868 -0.156 0.000 0.871 165 T HN 0.378 nan 8.240 nan 0.000 0.454 166 L N 0.311 121.455 121.223 -0.132 0.000 2.131 166 L HA -0.027 4.311 4.340 -0.003 0.000 0.210 166 L C 3.283 180.077 176.870 -0.127 0.000 1.092 166 L CA 1.349 56.128 54.840 -0.102 0.000 0.759 166 L CB -0.484 41.613 42.059 0.063 0.000 0.903 166 L HN 0.247 nan 8.230 nan 0.000 0.435 167 R N -0.880 119.511 120.500 -0.180 0.000 2.081 167 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 167 R C 2.136 178.499 176.300 0.105 0.000 1.131 167 R CA 1.483 57.541 56.100 -0.069 0.000 0.960 167 R CB -0.311 29.866 30.300 -0.205 0.000 0.856 167 R HN 0.389 nan 8.270 nan 0.000 0.436 168 W N 0.649 121.934 121.300 -0.025 0.000 2.381 168 W HA 0.053 4.711 4.660 -0.003 0.000 0.301 168 W C 2.439 179.071 176.519 0.188 0.000 1.205 168 W CA 0.367 57.743 57.345 0.051 0.000 1.285 168 W CB -1.186 28.118 29.460 -0.259 0.000 1.133 168 W HN 0.158 nan 8.180 nan 0.000 0.521 169 A N 0.978 124.063 122.820 0.443 0.000 1.892 169 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 169 A C 1.968 179.654 177.584 0.170 0.000 1.188 169 A CA 2.356 54.623 52.037 0.382 0.000 0.631 169 A CB -0.868 18.255 19.000 0.206 0.000 0.822 169 A HN 0.315 nan 8.150 nan 0.000 0.447 170 K N -0.893 119.544 120.400 0.063 0.000 2.504 170 K HA -0.006 4.312 4.320 -0.003 0.000 0.195 170 K C 1.497 178.138 176.600 0.069 0.000 1.036 170 K CA 0.785 57.077 56.287 0.008 0.000 0.984 170 K CB 0.132 32.585 32.500 -0.079 0.000 0.788 170 K HN 0.241 nan 8.250 nan 0.000 0.488 171 K N -0.156 120.325 120.400 0.135 0.000 2.313 171 K HA 0.043 4.361 4.320 -0.003 0.000 0.197 171 K C 1.531 178.176 176.600 0.075 0.000 1.061 171 K CA 0.752 57.113 56.287 0.123 0.000 0.980 171 K CB 0.832 33.443 32.500 0.186 0.000 0.888 171 K HN 0.089 nan 8.250 nan 0.000 0.502 172 V N -2.459 117.515 119.914 0.101 0.000 3.376 172 V HA 0.438 4.556 4.120 -0.003 0.000 0.313 172 V C 0.743 176.863 176.094 0.045 0.000 1.393 172 V CA 0.294 62.610 62.300 0.027 0.000 1.125 172 V CB -0.221 31.569 31.823 -0.054 0.000 1.037 172 V HN 0.328 nan 8.190 nan 0.000 0.440 173 G N 0.438 109.273 108.800 0.058 0.000 2.160 173 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.244 173 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.244 173 G C 0.007 174.937 174.900 0.049 0.000 1.022 173 G CA 0.081 45.204 45.100 0.038 0.000 0.741 173 G HN 0.877 nan 8.290 nan 0.000 0.508 174 V N 0.940 120.909 119.914 0.092 0.000 2.470 174 V HA 0.295 4.413 4.120 -0.003 0.000 0.276 174 V C 0.744 176.875 176.094 0.061 0.000 1.040 174 V CA -0.090 62.270 62.300 0.100 0.000 1.008 174 V CB 1.437 33.380 31.823 0.199 0.000 0.990 174 V HN 0.430 nan 8.190 nan 0.000 0.477 175 D N 4.707 125.136 120.400 0.048 0.000 2.358 175 D HA 0.186 4.824 4.640 -0.003 0.000 0.258 175 D C 0.449 176.763 176.300 0.023 0.000 1.223 175 D CA 0.196 54.211 54.000 0.025 0.000 0.886 175 D CB 0.790 41.604 40.800 0.023 0.000 1.120 175 D HN 0.469 nan 8.370 nan 0.000 0.482 176 L N 2.599 123.810 121.223 -0.019 0.000 2.857 176 L HA 0.152 4.490 4.340 -0.003 0.000 0.249 176 L C 0.720 177.570 176.870 -0.034 0.000 1.172 176 L CA -0.379 54.433 54.840 -0.047 0.000 0.980 176 L CB 0.008 41.982 42.059 -0.142 0.000 1.299 176 L HN 0.305 nan 8.230 nan 0.000 0.535 177 S N -1.167 114.523 115.700 -0.017 0.000 2.549 177 S HA 0.235 4.703 4.470 -0.003 0.000 0.283 177 S C 1.021 175.620 174.600 -0.000 0.000 1.320 177 S CA 0.142 58.335 58.200 -0.012 0.000 1.058 177 S CB 1.284 64.480 63.200 -0.007 0.000 0.882 177 S HN 0.330 nan 8.310 nan 0.000 0.498 178 S N 0.785 116.483 115.700 -0.002 0.000 2.765 178 S HA -0.137 4.331 4.470 -0.003 0.000 0.266 178 S C 0.099 174.701 174.600 0.005 0.000 1.302 178 S CA 0.965 59.166 58.200 0.002 0.000 1.274 178 S CB -2.001 61.203 63.200 0.007 0.000 1.559 178 S HN 0.820 nan 8.310 nan 0.000 0.658 179 L N 2.400 123.626 121.223 0.005 0.000 2.449 179 L HA 0.310 4.649 4.340 -0.003 0.000 0.255 179 L C 0.771 177.641 176.870 0.001 0.000 1.167 179 L CA -0.535 54.311 54.840 0.010 0.000 1.090 179 L CB 0.186 42.258 42.059 0.022 0.000 1.385 179 L HN 0.038 nan 8.230 nan 0.000 0.411 180 D N 1.788 122.185 120.400 -0.006 0.000 2.144 180 D HA -0.124 4.515 4.640 -0.003 0.000 0.200 180 D C 2.045 178.340 176.300 -0.008 0.000 0.978 180 D CA 1.312 55.307 54.000 -0.008 0.000 0.833 180 D CB 0.418 41.207 40.800 -0.017 0.000 0.961 180 D HN 0.569 nan 8.370 nan 0.000 0.470 181 A N 0.596 123.401 122.820 -0.025 0.000 1.929 181 A HA -0.070 4.249 4.320 -0.003 0.000 0.216 181 A C 2.127 179.724 177.584 0.022 0.000 1.176 181 A CA 0.619 52.633 52.037 -0.039 0.000 0.628 181 A CB -0.527 18.416 19.000 -0.096 0.000 0.816 181 A HN 0.191 nan 8.150 nan 0.000 0.444 182 L N -0.395 120.851 121.223 0.039 0.000 2.093 182 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 182 L C 2.635 179.626 176.870 0.202 0.000 1.085 182 L CA 2.260 57.163 54.840 0.105 0.000 0.755 182 L CB -0.552 41.533 42.059 0.043 0.000 0.904 182 L HN 0.351 nan 8.230 nan 0.000 0.435 183 S N -0.960 114.806 115.700 0.110 0.000 2.368 183 S HA -0.155 4.313 4.470 -0.003 0.000 0.225 183 S C 2.155 176.850 174.600 0.158 0.000 1.030 183 S CA 1.161 59.430 58.200 0.115 0.000 0.999 183 S CB -0.362 62.863 63.200 0.041 0.000 0.844 183 S HN 0.597 nan 8.310 nan 0.000 0.459 184 A N 0.495 123.373 122.820 0.097 0.000 1.933 184 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 184 A C 1.965 179.580 177.584 0.050 0.000 1.175 184 A CA 1.548 53.613 52.037 0.046 0.000 0.628 184 A CB -1.001 17.993 19.000 -0.010 0.000 0.814 184 A HN 0.705 nan 8.150 nan 0.000 0.444 185 F N -0.585 119.343 119.950 -0.038 0.000 2.102 185 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 185 F C 1.878 177.715 175.800 0.062 0.000 1.105 185 F CA 1.842 59.807 58.000 -0.059 0.000 1.239 185 F CB -0.507 38.480 39.000 -0.020 0.000 0.991 185 F HN 0.255 nan 8.300 nan 0.000 0.474 186 F N 1.493 121.457 119.950 0.023 0.000 2.126 186 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 186 F C 2.308 178.075 175.800 -0.054 0.000 1.096 186 F CA 1.910 59.923 58.000 0.022 0.000 1.255 186 F CB -0.400 38.681 39.000 0.135 0.000 0.997 186 F HN -0.047 nan 8.300 nan 0.000 0.479 187 E N 0.201 120.432 120.200 0.053 0.000 2.072 187 E HA -0.161 4.188 4.350 -0.003 0.000 0.191 187 E C 2.410 178.920 176.600 -0.149 0.000 0.985 187 E CA 0.926 57.308 56.400 -0.030 0.000 0.801 187 E CB -0.498 29.223 29.700 0.034 0.000 0.750 187 E HN 0.439 nan 8.360 nan 0.000 0.452 188 R N -0.250 120.134 120.500 -0.194 0.000 2.081 188 R HA -0.050 4.288 4.340 -0.003 0.000 0.235 188 R C 2.320 178.494 176.300 -0.211 0.000 1.131 188 R CA 1.145 57.121 56.100 -0.206 0.000 0.960 188 R CB -0.089 30.017 30.300 -0.323 0.000 0.856 188 R HN 0.151 nan 8.270 nan 0.000 0.436 189 M N 0.527 119.882 119.600 -0.408 0.000 2.086 189 M HA -0.148 4.331 4.480 -0.003 0.000 0.261 189 M C 1.792 177.770 176.300 -0.536 0.000 1.067 189 M CA 1.651 56.632 55.300 -0.532 0.000 1.116 189 M CB -0.780 31.208 32.600 -1.019 0.000 1.348 189 M HN 0.132 nan 8.290 nan 0.000 0.407 190 E N -0.189 119.689 120.200 -0.537 0.000 2.333 190 E HA -0.075 4.273 4.350 -0.003 0.000 0.198 190 E C 1.673 178.160 176.600 -0.189 0.000 1.007 190 E CA 1.036 57.221 56.400 -0.358 0.000 0.845 190 E CB -0.040 29.480 29.700 -0.299 0.000 0.766 190 E HN 0.456 nan 8.360 nan 0.000 0.507 191 A N 1.365 124.094 122.820 -0.152 0.000 2.238 191 A HA -0.024 4.294 4.320 -0.003 0.000 0.210 191 A C 0.679 178.229 177.584 -0.056 0.000 1.179 191 A CA -0.111 51.878 52.037 -0.080 0.000 0.827 191 A CB -0.014 18.948 19.000 -0.063 0.000 0.856 191 A HN 0.101 nan 8.150 nan 0.000 0.488 192 D N 0.194 120.557 120.400 -0.061 0.000 2.390 192 D HA 0.209 4.847 4.640 -0.003 0.000 0.249 192 D C -1.147 175.161 176.300 0.012 0.000 1.144 192 D CA -1.581 52.420 54.000 0.003 0.000 0.880 192 D CB 1.326 42.176 40.800 0.083 0.000 1.182 192 D HN 0.030 nan 8.370 nan 0.000 0.451 193 P HA -0.074 nan 4.420 nan 0.000 0.218 193 P C 1.296 178.628 177.300 0.053 0.000 1.149 193 P CA 0.929 64.045 63.100 0.028 0.000 0.817 193 P CB 0.088 31.801 31.700 0.022 0.000 0.785 194 G N 0.217 109.103 108.800 0.143 0.000 2.408 194 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.217 194 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.217 194 G C 1.706 176.575 174.900 -0.052 0.000 1.150 194 G CA 0.526 45.713 45.100 0.144 0.000 0.776 194 G HN 0.157 nan 8.290 nan 0.000 0.542 195 V N 0.533 120.416 119.914 -0.051 0.000 2.295 195 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 195 V C 2.894 178.889 176.094 -0.164 0.000 1.049 195 V CA 2.220 64.389 62.300 -0.217 0.000 1.024 195 V CB -0.659 30.973 31.823 -0.320 0.000 0.648 195 V HN 0.406 nan 8.190 nan 0.000 0.447 196 Q N -0.125 119.616 119.800 -0.098 0.000 2.061 196 Q HA -0.198 4.140 4.340 -0.003 0.000 0.204 196 Q C 2.439 178.410 176.000 -0.048 0.000 0.984 196 Q CA 1.912 57.678 55.803 -0.061 0.000 0.846 196 Q CB -0.482 28.233 28.738 -0.037 0.000 0.902 196 Q HN 0.668 nan 8.270 nan 0.000 0.421 197 A N 1.055 123.849 122.820 -0.043 0.000 1.908 197 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 197 A C 2.279 179.823 177.584 -0.066 0.000 1.181 197 A CA 1.766 53.789 52.037 -0.022 0.000 0.627 197 A CB -0.875 18.130 19.000 0.009 0.000 0.818 197 A HN 0.421 nan 8.150 nan 0.000 0.445 198 A N -0.240 122.445 122.820 -0.225 0.000 1.855 198 A HA -0.010 4.308 4.320 -0.003 0.000 0.215 198 A C 2.180 179.625 177.584 -0.232 0.000 1.191 198 A CA 1.446 53.147 52.037 -0.560 0.000 0.613 198 A CB -0.676 17.847 19.000 -0.795 0.000 0.829 198 A HN 0.466 nan 8.150 nan 0.000 0.442 199 L N -0.940 120.216 121.223 -0.113 0.000 2.012 199 L HA -0.283 4.056 4.340 -0.003 0.000 0.210 199 L C 2.936 179.833 176.870 0.045 0.000 1.073 199 L CA 2.036 56.876 54.840 -0.001 0.000 0.748 199 L CB -0.605 41.463 42.059 0.016 0.000 0.891 199 L HN 0.576 nan 8.230 nan 0.000 0.431 200 Q N -0.157 119.662 119.800 0.032 0.000 2.050 200 Q HA -0.210 4.128 4.340 -0.003 0.000 0.202 200 Q C 2.322 178.381 176.000 0.098 0.000 0.980 200 Q CA 1.780 57.615 55.803 0.053 0.000 0.840 200 Q CB -0.119 28.639 28.738 0.033 0.000 0.898 200 Q HN 0.509 nan 8.270 nan 0.000 0.424 201 A N 0.705 123.610 122.820 0.141 0.000 1.978 201 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 201 A C 1.614 179.431 177.584 0.389 0.000 1.170 201 A CA 1.640 53.830 52.037 0.255 0.000 0.636 201 A CB -0.414 18.794 19.000 0.346 0.000 0.810 201 A HN 0.492 nan 8.150 nan 0.000 0.448 202 E N -1.522 118.877 120.200 0.333 0.000 2.489 202 E HA 0.223 4.571 4.350 -0.003 0.000 0.193 202 E C 1.007 177.758 176.600 0.252 0.000 1.057 202 E CA 0.266 56.883 56.400 0.362 0.000 0.866 202 E CB -0.115 29.726 29.700 0.235 0.000 0.916 202 E HN 0.748 nan 8.360 nan 0.000 0.500 203 G N 1.608 110.506 108.800 0.163 0.000 2.176 203 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.252 203 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.252 203 G C 0.682 175.634 174.900 0.087 0.000 1.024 203 G CA 0.291 45.449 45.100 0.096 0.000 0.755 203 G HN 0.276 nan 8.290 nan 0.000 0.507 204 L N -0.754 120.525 121.223 0.093 0.000 2.529 204 L HA 0.453 4.791 4.340 -0.003 0.000 0.223 204 L C 1.560 178.474 176.870 0.074 0.000 1.113 204 L CA 0.815 55.707 54.840 0.087 0.000 0.861 204 L CB -0.168 41.948 42.059 0.096 0.000 1.012 204 L HN 0.631 nan 8.230 nan 0.000 0.461 205 I N 0.000 120.606 120.570 0.061 0.000 2.984 205 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 205 I CA 0.000 61.328 61.300 0.048 0.000 1.566 205 I CB 0.000 38.023 38.000 0.039 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494