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 2bdq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILREFCAENL TDLTRLDKAI ISRVELCDNL AVGGTTPSYG VIKEANQYLH DATA SEQUENCE EKGISVAVXI RPRGGNFVYN DLELRIXEED ILRAVELESD ALVLGILTSN DATA SEQUENCE NHIDTEAIEQ LLPATQGLPL VFHXAFDVIP KSDQKKSIDQ LVALGFTRIL DATA SEQUENCE LHGSSNGEPI IENIKHIKAL VEYANNRIEI XVGGGVTAEN YQYICQETGV DATA SEQUENCE KQAHGTRIT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.182 176.117 0.108 0.000 1.063 2 I CA 0.000 61.383 61.300 0.139 0.000 1.566 2 I CB 0.000 38.161 38.000 0.269 0.000 1.214 3 L N 6.137 127.404 121.223 0.074 0.000 2.281 3 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 3 L C 0.122 177.005 176.870 0.022 0.000 1.074 3 L CA -0.237 54.630 54.840 0.044 0.000 0.817 3 L CB 0.280 42.364 42.059 0.042 0.000 1.168 3 L HN 0.548 nan 8.230 nan 0.000 0.434 4 R N 4.374 124.862 120.500 -0.018 0.000 2.346 4 R HA 0.316 4.656 4.340 -0.000 0.000 0.311 4 R C -0.904 175.392 176.300 -0.007 0.000 0.983 4 R CA -0.542 55.515 56.100 -0.072 0.000 0.880 4 R CB 1.661 31.847 30.300 -0.190 0.000 1.100 4 R HN 0.570 nan 8.270 nan 0.000 0.453 5 E N 4.119 124.329 120.200 0.016 0.000 2.145 5 E HA 0.148 4.498 4.350 -0.000 0.000 0.270 5 E C -1.453 175.154 176.600 0.012 0.000 0.906 5 E CA -0.581 55.853 56.400 0.057 0.000 0.761 5 E CB 1.015 30.788 29.700 0.122 0.000 1.116 5 E HN 0.420 nan 8.360 nan 0.000 0.408 6 F N 5.103 124.991 119.950 -0.104 0.000 2.411 6 F HA 0.325 4.852 4.527 -0.000 0.000 0.350 6 F C -0.437 175.265 175.800 -0.163 0.000 1.114 6 F CA -0.842 57.071 58.000 -0.146 0.000 1.135 6 F CB 0.841 39.791 39.000 -0.083 0.000 1.120 6 F HN 0.502 nan 8.300 nan 0.000 0.495 7 C N 7.606 126.285 119.300 -1.034 0.000 2.281 7 C HA 0.818 5.278 4.460 -0.000 0.000 0.336 7 C C 0.201 174.526 174.990 -1.109 0.000 1.217 7 C CA -0.271 58.253 59.018 -0.824 0.000 1.730 7 C CB -1.894 25.457 27.740 -0.649 0.000 2.338 7 C HN 0.912 nan 8.230 nan 0.000 0.521 8 A N 4.638 127.045 122.820 -0.688 0.000 2.330 8 A HA 0.753 5.073 4.320 -0.000 0.000 0.329 8 A C -0.658 176.825 177.584 -0.169 0.000 1.135 8 A CA -0.485 51.299 52.037 -0.421 0.000 0.817 8 A CB 0.835 19.785 19.000 -0.083 0.000 1.269 8 A HN 0.873 nan 8.150 nan 0.000 0.469 9 E N 1.489 121.641 120.200 -0.081 0.000 2.141 9 E HA 0.444 4.794 4.350 -0.000 0.000 0.259 9 E C -0.334 176.257 176.600 -0.015 0.000 0.883 9 E CA -0.304 56.070 56.400 -0.043 0.000 0.744 9 E CB 0.035 29.715 29.700 -0.033 0.000 1.150 9 E HN 0.866 nan 8.360 nan 0.000 0.420 10 N N 1.106 119.796 118.700 -0.017 0.000 4.875 10 N HA -0.290 4.449 4.740 -0.000 0.000 0.299 10 N C 0.015 175.520 175.510 -0.009 0.000 0.905 10 N CA 1.135 54.176 53.050 -0.016 0.000 1.035 10 N CB -0.527 37.950 38.487 -0.017 0.000 0.829 10 N HN 0.408 nan 8.380 nan 0.000 0.545 11 L N -3.002 118.200 121.223 -0.035 0.000 2.965 11 L HA 0.472 4.812 4.340 -0.000 0.000 0.254 11 L C 1.331 178.158 176.870 -0.070 0.000 1.220 11 L CA -0.191 54.615 54.840 -0.057 0.000 1.023 11 L CB 0.227 42.202 42.059 -0.139 0.000 1.355 11 L HN 0.520 nan 8.230 nan 0.000 0.545 12 T N -0.331 114.206 114.554 -0.028 0.000 2.684 12 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 12 T C 0.915 175.614 174.700 -0.002 0.000 1.036 12 T CA 2.046 64.133 62.100 -0.022 0.000 1.148 12 T CB -0.224 68.644 68.868 -0.001 0.000 0.863 12 T HN 0.453 nan 8.240 nan 0.000 0.436 13 D N 0.557 120.991 120.400 0.056 0.000 2.342 13 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 13 D C 1.561 177.882 176.300 0.036 0.000 1.101 13 D CA 0.022 54.060 54.000 0.064 0.000 0.837 13 D CB 0.084 40.981 40.800 0.162 0.000 0.938 13 D HN 0.346 nan 8.370 nan 0.000 0.508 14 L N 0.731 121.986 121.223 0.054 0.000 2.341 14 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 14 L C 2.337 179.296 176.870 0.147 0.000 1.115 14 L CA 0.922 55.822 54.840 0.101 0.000 0.820 14 L CB -0.572 41.572 42.059 0.141 0.000 0.944 14 L HN 0.057 nan 8.230 nan 0.000 0.452 15 T N -2.870 111.734 114.554 0.083 0.000 2.977 15 T HA -0.203 4.147 4.350 -0.000 0.000 0.271 15 T C 1.866 176.609 174.700 0.073 0.000 1.105 15 T CA 0.851 63.038 62.100 0.144 0.000 1.116 15 T CB -0.189 68.717 68.868 0.063 0.000 0.878 15 T HN 0.069 nan 8.240 nan 0.000 0.509 16 R N -0.489 120.009 120.500 -0.003 0.000 2.362 16 R HA 0.443 4.783 4.340 -0.000 0.000 0.227 16 R C -0.309 175.940 176.300 -0.085 0.000 0.905 16 R CA -0.371 55.700 56.100 -0.048 0.000 1.067 16 R CB -0.562 29.690 30.300 -0.080 0.000 1.078 16 R HN 0.285 nan 8.270 nan 0.000 0.516 17 L N 0.562 121.735 121.223 -0.084 0.000 2.426 17 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 17 L C -0.324 176.509 176.870 -0.062 0.000 1.169 17 L CA 0.601 55.376 54.840 -0.108 0.000 0.836 17 L CB 0.876 42.888 42.059 -0.079 0.000 1.112 17 L HN 0.039 nan 8.230 nan 0.000 0.465 18 D N -0.058 120.303 120.400 -0.065 0.000 2.863 18 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 18 D C 0.555 176.834 176.300 -0.035 0.000 1.211 18 D CA -0.570 53.402 54.000 -0.046 0.000 0.888 18 D CB 1.282 42.057 40.800 -0.042 0.000 1.483 18 D HN 0.513 nan 8.370 nan 0.000 0.533 19 K N 2.218 122.601 120.400 -0.028 0.000 2.360 19 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 19 K C 1.324 177.917 176.600 -0.012 0.000 1.046 19 K CA 1.116 57.394 56.287 -0.015 0.000 0.940 19 K CB -0.010 32.481 32.500 -0.015 0.000 0.748 19 K HN 0.233 nan 8.250 nan 0.000 0.465 20 A N 1.952 124.763 122.820 -0.015 0.000 2.015 20 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 20 A C 2.093 179.675 177.584 -0.004 0.000 1.163 20 A CA 1.344 53.376 52.037 -0.008 0.000 0.646 20 A CB -0.502 18.492 19.000 -0.009 0.000 0.806 20 A HN 0.589 nan 8.150 nan 0.000 0.448 21 I N -5.066 115.496 120.570 -0.014 0.000 4.197 21 I HA 0.414 4.584 4.170 -0.000 0.000 0.307 21 I C 0.206 176.306 176.117 -0.028 0.000 1.236 21 I CA -0.100 61.190 61.300 -0.016 0.000 1.321 21 I CB 0.281 38.265 38.000 -0.025 0.000 1.309 21 I HN -0.077 nan 8.210 nan 0.000 0.450 22 I N 2.907 123.459 120.570 -0.029 0.000 2.355 22 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 22 I C 0.998 177.120 176.117 0.008 0.000 0.999 22 I CA -0.294 60.997 61.300 -0.015 0.000 1.163 22 I CB 1.991 39.977 38.000 -0.023 0.000 1.316 22 I HN 0.191 nan 8.210 nan 0.000 0.454 23 S N 5.563 121.275 115.700 0.020 0.000 2.503 23 S HA 0.226 4.695 4.470 -0.000 0.000 0.215 23 S C 0.709 175.337 174.600 0.047 0.000 1.003 23 S CA -0.134 58.083 58.200 0.028 0.000 0.910 23 S CB 0.384 63.599 63.200 0.024 0.000 0.790 23 S HN 0.693 nan 8.310 nan 0.000 0.514 24 R N -0.279 120.259 120.500 0.063 0.000 2.739 24 R HA 0.651 4.990 4.340 -0.000 0.000 0.271 24 R C -2.247 174.117 176.300 0.107 0.000 1.010 24 R CA -0.604 55.545 56.100 0.081 0.000 0.897 24 R CB 2.329 32.674 30.300 0.075 0.000 1.236 24 R HN 0.144 nan 8.270 nan 0.000 0.466 25 V N 1.607 121.587 119.914 0.110 0.000 2.789 25 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 25 V C -1.185 174.951 176.094 0.070 0.000 1.073 25 V CA -0.531 61.838 62.300 0.115 0.000 0.921 25 V CB 1.884 33.812 31.823 0.175 0.000 1.009 25 V HN 0.905 nan 8.190 nan 0.000 0.426 26 E N 5.663 125.882 120.200 0.031 0.000 2.081 26 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 26 E C -1.137 175.461 176.600 -0.003 0.000 0.986 26 E CA -0.531 55.901 56.400 0.054 0.000 0.796 26 E CB 1.330 31.127 29.700 0.161 0.000 1.085 26 E HN 0.806 nan 8.360 nan 0.000 0.398 27 L N 6.499 127.728 121.223 0.010 0.000 2.265 27 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 27 L C -0.599 176.265 176.870 -0.009 0.000 1.058 27 L CA -0.288 54.547 54.840 -0.008 0.000 0.809 27 L CB 0.047 42.103 42.059 -0.006 0.000 1.179 27 L HN 0.851 nan 8.230 nan 0.000 0.429 28 C N 1.244 120.531 119.300 -0.021 0.000 3.293 28 C HA 0.723 5.183 4.460 -0.000 0.000 0.362 28 C C -0.681 174.297 174.990 -0.020 0.000 1.539 28 C CA -0.994 58.015 59.018 -0.014 0.000 1.201 28 C CB 1.459 29.195 27.740 -0.006 0.000 1.770 28 C HN 0.748 nan 8.230 nan 0.000 0.440 29 D N -0.926 119.465 120.400 -0.014 0.000 2.714 29 D HA 0.411 5.051 4.640 -0.000 0.000 0.278 29 D C -0.306 175.986 176.300 -0.013 0.000 1.102 29 D CA -0.151 53.840 54.000 -0.014 0.000 1.108 29 D CB 1.093 41.888 40.800 -0.007 0.000 1.444 29 D HN 0.926 nan 8.370 nan 0.000 0.568 30 N N 0.515 119.207 118.700 -0.012 0.000 2.688 30 N HA -0.168 4.572 4.740 -0.000 0.000 0.258 30 N C 0.494 175.994 175.510 -0.016 0.000 1.016 30 N CA 0.325 53.368 53.050 -0.012 0.000 0.747 30 N CB -0.951 37.531 38.487 -0.008 0.000 0.895 30 N HN 0.511 nan 8.380 nan 0.000 0.543 31 L N -0.359 120.852 121.223 -0.020 0.000 2.362 31 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 31 L C 2.311 179.170 176.870 -0.018 0.000 1.134 31 L CA 1.177 56.003 54.840 -0.023 0.000 0.807 31 L CB -0.317 41.722 42.059 -0.035 0.000 0.927 31 L HN 0.481 nan 8.230 nan 0.000 0.447 32 A N -0.690 122.120 122.820 -0.016 0.000 2.019 32 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 32 A C 2.107 179.680 177.584 -0.018 0.000 1.164 32 A CA 1.544 53.572 52.037 -0.015 0.000 0.644 32 A CB -0.332 18.660 19.000 -0.012 0.000 0.805 32 A HN 0.239 nan 8.150 nan 0.000 0.449 33 V N -1.426 118.476 119.914 -0.019 0.000 3.483 33 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 33 V C 1.251 177.329 176.094 -0.026 0.000 1.389 33 V CA 1.190 63.475 62.300 -0.026 0.000 1.101 33 V CB -0.232 31.576 31.823 -0.026 0.000 0.971 33 V HN 1.167 nan 8.190 nan 0.000 0.434 34 G N -0.395 108.394 108.800 -0.019 0.000 2.179 34 G HA2 0.103 4.063 3.960 -0.000 0.000 0.220 34 G HA3 0.103 4.063 3.960 -0.000 0.000 0.220 34 G C 0.950 175.838 174.900 -0.020 0.000 0.990 34 G CA -0.050 45.041 45.100 -0.015 0.000 0.646 34 G HN 1.995 nan 8.290 nan 0.000 0.517 35 G N -1.398 107.392 108.800 -0.017 0.000 3.225 35 G HA2 0.548 4.508 3.960 -0.000 0.000 0.686 35 G HA3 0.548 4.508 3.960 -0.000 0.000 0.686 35 G C -0.104 174.795 174.900 -0.002 0.000 1.105 35 G CA 0.627 45.719 45.100 -0.014 0.000 0.831 35 G HN 2.368 nan 8.290 nan 0.000 0.578 36 T N -1.254 113.301 114.554 0.003 0.000 2.831 36 T HA 0.812 5.162 4.350 -0.000 0.000 0.287 36 T C 0.390 175.096 174.700 0.010 0.000 1.070 36 T CA -0.040 62.068 62.100 0.013 0.000 1.010 36 T CB 1.768 70.642 68.868 0.010 0.000 1.264 36 T HN 1.051 nan 8.240 nan 0.000 0.532 37 T N 4.045 118.605 114.554 0.010 0.000 2.853 37 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 37 T C -1.987 172.717 174.700 0.006 0.000 0.978 37 T CA -0.451 61.653 62.100 0.007 0.000 1.152 37 T CB 0.232 69.102 68.868 0.004 0.000 0.914 37 T HN 0.546 nan 8.240 nan 0.000 0.539 38 P HA 0.178 nan 4.420 nan 0.000 0.274 38 P C 0.065 177.374 177.300 0.015 0.000 1.256 38 P CA -0.608 62.493 63.100 0.002 0.000 0.795 38 P CB 0.529 32.223 31.700 -0.010 0.000 1.038 39 S N 0.084 115.797 115.700 0.022 0.000 2.580 39 S HA -0.049 4.421 4.470 -0.000 0.000 0.266 39 S C 1.214 175.863 174.600 0.081 0.000 1.354 39 S CA -0.183 58.050 58.200 0.055 0.000 1.008 39 S CB -0.235 62.995 63.200 0.050 0.000 0.898 39 S HN 0.520 nan 8.310 nan 0.000 0.555 40 Y N 2.230 122.525 120.300 -0.010 0.000 2.145 40 Y HA 0.014 4.564 4.550 -0.000 0.000 0.286 40 Y C 2.399 178.294 175.900 -0.009 0.000 1.145 40 Y CA 2.135 60.230 58.100 -0.008 0.000 1.148 40 Y CB -1.060 37.395 38.460 -0.007 0.000 0.981 40 Y HN 0.852 nan 8.280 nan 0.000 0.507 41 G N -0.705 108.212 108.800 0.195 0.000 2.440 41 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 41 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 41 G C 1.709 176.604 174.900 -0.008 0.000 1.154 41 G CA 1.328 46.486 45.100 0.095 0.000 0.767 41 G HN 0.369 nan 8.290 nan 0.000 0.552 42 V N 1.049 120.955 119.914 -0.013 0.000 2.343 42 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 42 V C 2.797 178.848 176.094 -0.073 0.000 1.051 42 V CA 1.517 63.794 62.300 -0.039 0.000 1.036 42 V CB -0.319 31.489 31.823 -0.025 0.000 0.654 42 V HN 0.407 nan 8.190 nan 0.000 0.451 43 I N -0.137 120.369 120.570 -0.107 0.000 2.179 43 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 43 I C 2.572 178.577 176.117 -0.187 0.000 1.088 43 I CA 1.974 63.185 61.300 -0.148 0.000 1.357 43 I CB -0.468 37.420 38.000 -0.187 0.000 1.051 43 I HN 0.286 nan 8.210 nan 0.000 0.409 44 K N 0.925 121.171 120.400 -0.257 0.000 2.002 44 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 44 K C 2.060 178.593 176.600 -0.111 0.000 1.048 44 K CA 1.566 57.722 56.287 -0.217 0.000 0.930 44 K CB 0.036 32.394 32.500 -0.238 0.000 0.714 44 K HN 0.165 nan 8.250 nan 0.000 0.438 45 E N 0.356 120.511 120.200 -0.075 0.000 2.107 45 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 45 E C 1.982 178.572 176.600 -0.016 0.000 0.982 45 E CA 1.109 57.490 56.400 -0.032 0.000 0.809 45 E CB -0.292 29.390 29.700 -0.030 0.000 0.756 45 E HN 0.454 nan 8.360 nan 0.000 0.459 46 A N 1.796 124.589 122.820 -0.045 0.000 1.877 46 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 46 A C 1.995 179.547 177.584 -0.054 0.000 1.186 46 A CA 1.699 53.727 52.037 -0.016 0.000 0.620 46 A CB -0.876 18.104 19.000 -0.033 0.000 0.822 46 A HN 0.294 nan 8.150 nan 0.000 0.443 47 N N -0.840 117.759 118.700 -0.169 0.000 2.069 47 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 47 N C 2.106 177.328 175.510 -0.479 0.000 1.031 47 N CA 1.465 54.260 53.050 -0.425 0.000 0.852 47 N CB -0.171 38.095 38.487 -0.369 0.000 1.018 47 N HN 0.727 nan 8.380 nan 0.000 0.423 48 Q N 0.058 119.756 119.800 -0.170 0.000 2.079 48 Q HA -0.201 4.138 4.340 -0.000 0.000 0.200 48 Q C 1.902 177.916 176.000 0.023 0.000 0.974 48 Q CA 1.155 56.936 55.803 -0.037 0.000 0.840 48 Q CB -0.081 28.666 28.738 0.015 0.000 0.898 48 Q HN 0.452 nan 8.270 nan 0.000 0.430 49 Y N 0.671 120.927 120.300 -0.073 0.000 2.163 49 Y HA -0.196 4.353 4.550 -0.000 0.000 0.288 49 Y C 1.750 177.635 175.900 -0.025 0.000 1.136 49 Y CA 1.680 59.758 58.100 -0.037 0.000 1.147 49 Y CB -0.134 38.305 38.460 -0.035 0.000 0.987 49 Y HN 0.092 nan 8.280 nan 0.000 0.509 50 L N -1.040 120.203 121.223 0.033 0.000 2.056 50 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 50 L C 2.390 179.271 176.870 0.018 0.000 1.078 50 L CA 1.656 56.489 54.840 -0.011 0.000 0.749 50 L CB -0.818 41.265 42.059 0.040 0.000 0.901 50 L HN 0.332 nan 8.230 nan 0.000 0.433 51 H N -0.726 118.328 119.070 -0.027 0.000 2.387 51 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 51 H C 2.198 177.487 175.328 -0.064 0.000 1.099 51 H CA 1.224 57.251 56.048 -0.034 0.000 1.315 51 H CB 0.220 29.972 29.762 -0.018 0.000 1.380 51 H HN 0.380 nan 8.280 nan 0.000 0.513 52 E N 1.407 121.624 120.200 0.029 0.000 2.153 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 52 E C 1.219 177.757 176.600 -0.104 0.000 0.988 52 E CA 1.004 57.371 56.400 -0.054 0.000 0.811 52 E CB 0.183 29.818 29.700 -0.109 0.000 0.746 52 E HN 0.404 nan 8.360 nan 0.000 0.466 53 K N -0.812 119.495 120.400 -0.154 0.000 2.417 53 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 53 K C 0.492 177.053 176.600 -0.064 0.000 1.023 53 K CA 0.405 56.605 56.287 -0.144 0.000 1.122 53 K CB 0.792 33.160 32.500 -0.220 0.000 0.850 53 K HN 0.239 nan 8.250 nan 0.000 0.521 54 G N 2.616 111.401 108.800 -0.026 0.000 2.272 54 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.280 54 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.280 54 G C -0.217 174.692 174.900 0.016 0.000 1.067 54 G CA 0.183 45.280 45.100 -0.005 0.000 0.902 54 G HN 0.437 nan 8.290 nan 0.000 0.500 55 I N -0.185 120.417 120.570 0.054 0.000 2.582 55 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 55 I C 0.321 176.522 176.117 0.139 0.000 1.066 55 I CA -0.834 60.508 61.300 0.070 0.000 1.053 55 I CB 1.755 39.787 38.000 0.053 0.000 1.241 55 I HN 0.082 nan 8.210 nan 0.000 0.421 56 S N 4.856 120.623 115.700 0.112 0.000 2.593 56 S HA 0.476 4.946 4.470 -0.000 0.000 0.269 56 S C -0.572 174.106 174.600 0.131 0.000 1.334 56 S CA -0.544 57.739 58.200 0.138 0.000 1.015 56 S CB 1.493 64.741 63.200 0.080 0.000 0.912 56 S HN 0.431 nan 8.310 nan 0.000 0.541 57 V N 1.460 121.458 119.914 0.139 0.000 2.525 57 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 57 V C -0.199 175.934 176.094 0.066 0.000 1.034 57 V CA -0.833 61.515 62.300 0.080 0.000 0.863 57 V CB 1.259 33.093 31.823 0.018 0.000 0.999 57 V HN 0.953 nan 8.190 nan 0.000 0.423 58 A N 5.167 128.022 122.820 0.057 0.000 2.258 58 A HA 0.815 5.135 4.320 -0.000 0.000 0.316 58 A C -0.233 177.373 177.584 0.037 0.000 1.279 58 A CA -0.373 51.694 52.037 0.050 0.000 0.876 58 A CB 0.877 19.915 19.000 0.063 0.000 1.170 58 A HN 0.627 nan 8.150 nan 0.000 0.520 62 R N 7.802 128.313 120.500 0.017 0.000 2.549 62 R HA 0.448 4.788 4.340 -0.000 0.000 0.291 62 R C -2.101 174.188 176.300 -0.019 0.000 1.164 62 R CA -0.870 55.248 56.100 0.030 0.000 0.973 62 R CB 2.780 33.164 30.300 0.140 0.000 1.210 62 R HN 0.111 nan 8.270 nan 0.000 0.422 63 P HA -0.115 nan 4.420 nan 0.000 0.230 63 P C -0.818 176.490 177.300 0.013 0.000 1.158 63 P CA 0.880 63.942 63.100 -0.063 0.000 0.769 63 P CB 0.342 31.958 31.700 -0.140 0.000 0.807 64 R N -3.580 116.957 120.500 0.063 0.000 2.979 64 R HA 0.581 4.921 4.340 -0.000 0.000 0.286 64 R C -0.225 176.108 176.300 0.056 0.000 0.972 64 R CA -0.639 55.494 56.100 0.055 0.000 0.828 64 R CB -0.597 29.735 30.300 0.053 0.000 1.368 64 R HN -0.135 nan 8.270 nan 0.000 0.511 65 G N -1.064 107.737 108.800 0.002 0.000 2.543 65 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 65 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 65 G C 0.429 175.259 174.900 -0.115 0.000 1.310 65 G CA -0.203 44.866 45.100 -0.051 0.000 1.025 65 G HN 1.356 nan 8.290 nan 0.000 0.502 66 G N -0.694 107.988 108.800 -0.197 0.000 2.499 66 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 66 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 66 G C 0.384 174.979 174.900 -0.508 0.000 1.251 66 G CA 0.068 45.012 45.100 -0.260 0.000 0.917 66 G HN 0.931 nan 8.290 nan 0.000 0.580 67 N N -0.611 117.822 118.700 -0.445 0.000 2.207 67 N HA 0.204 4.944 4.740 -0.000 0.000 0.220 67 N C 0.294 175.282 175.510 -0.870 0.000 1.303 67 N CA 1.088 53.798 53.050 -0.567 0.000 0.875 67 N CB 0.028 38.316 38.487 -0.332 0.000 1.094 67 N HN 0.350 nan 8.380 nan 0.000 0.435 68 F N -0.238 119.507 119.950 -0.342 0.000 2.698 68 F HA 0.246 4.773 4.527 -0.000 0.000 0.304 68 F C -0.205 175.169 175.800 -0.709 0.000 1.108 68 F CA -0.275 57.396 58.000 -0.549 0.000 1.263 68 F CB 0.489 39.411 39.000 -0.129 0.000 1.013 68 F HN 0.061 nan 8.300 nan 0.000 0.532 69 V N 1.354 120.973 119.914 -0.492 0.000 2.288 69 V HA 0.218 4.338 4.120 -0.000 0.000 0.266 69 V C -0.506 175.407 176.094 -0.302 0.000 1.048 69 V CA -0.915 61.221 62.300 -0.272 0.000 0.842 69 V CB -0.715 31.032 31.823 -0.127 0.000 1.064 69 V HN 0.124 nan 8.190 nan 0.000 0.472 70 Y N 3.417 123.759 120.300 0.071 0.000 2.310 70 Y HA 0.358 4.908 4.550 -0.000 0.000 0.326 70 Y C 1.232 177.156 175.900 0.041 0.000 1.151 70 Y CA -0.643 57.488 58.100 0.052 0.000 1.195 70 Y CB 0.944 39.443 38.460 0.065 0.000 1.210 70 Y HN 0.671 nan 8.280 nan 0.000 0.483 71 N N 0.810 119.627 118.700 0.196 0.000 2.413 71 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 71 N C -0.367 175.209 175.510 0.109 0.000 1.238 71 N CA -0.622 52.498 53.050 0.115 0.000 0.972 71 N CB 0.887 39.420 38.487 0.078 0.000 1.210 71 N HN 0.566 nan 8.380 nan 0.000 0.547 72 D N 0.374 120.818 120.400 0.074 0.000 2.116 72 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 72 D C 1.777 178.104 176.300 0.046 0.000 0.998 72 D CA 1.017 55.051 54.000 0.058 0.000 0.836 72 D CB -0.299 40.527 40.800 0.043 0.000 0.951 72 D HN 0.499 nan 8.370 nan 0.000 0.449 73 L N 0.652 121.900 121.223 0.042 0.000 2.046 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 73 L C 2.117 179.000 176.870 0.022 0.000 1.077 73 L CA 1.462 56.319 54.840 0.028 0.000 0.747 73 L CB -0.054 42.021 42.059 0.027 0.000 0.896 73 L HN -0.014 nan 8.230 nan 0.000 0.432 74 E N -0.390 119.835 120.200 0.040 0.000 2.150 74 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 74 E C 2.233 178.799 176.600 -0.056 0.000 0.985 74 E CA 1.046 57.450 56.400 0.008 0.000 0.814 74 E CB -0.041 29.718 29.700 0.098 0.000 0.752 74 E HN 0.512 nan 8.360 nan 0.000 0.466 75 L N 0.344 121.567 121.223 0.001 0.000 2.156 75 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 75 L C 2.537 179.397 176.870 -0.016 0.000 1.095 75 L CA 0.700 55.532 54.840 -0.012 0.000 0.770 75 L CB -0.158 41.930 42.059 0.048 0.000 0.914 75 L HN 0.023 nan 8.230 nan 0.000 0.439 76 R N 0.813 121.311 120.500 -0.003 0.000 2.092 76 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 76 R C 1.076 177.368 176.300 -0.013 0.000 1.119 76 R CA 0.897 56.996 56.100 -0.002 0.000 0.970 76 R CB -0.416 29.887 30.300 0.006 0.000 0.864 76 R HN 0.147 nan 8.270 nan 0.000 0.440 80 E N 1.627 121.827 120.200 -0.001 0.000 2.047 80 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 80 E C 1.380 177.993 176.600 0.022 0.000 0.987 80 E CA 2.150 58.556 56.400 0.010 0.000 0.799 80 E CB -0.075 29.629 29.700 0.007 0.000 0.752 80 E HN 0.273 nan 8.360 nan 0.000 0.449 81 D N -0.252 120.155 120.400 0.012 0.000 2.219 81 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 81 D C 1.977 178.287 176.300 0.016 0.000 0.970 81 D CA 0.728 54.741 54.000 0.022 0.000 0.851 81 D CB -0.021 40.782 40.800 0.006 0.000 0.943 81 D HN 0.322 nan 8.370 nan 0.000 0.488 82 I N 0.262 120.835 120.570 0.004 0.000 2.286 82 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 82 I C 2.060 178.182 176.117 0.008 0.000 1.104 82 I CA 0.320 61.619 61.300 -0.002 0.000 1.397 82 I CB 0.056 38.049 38.000 -0.010 0.000 1.072 82 I HN -0.016 nan 8.210 nan 0.000 0.417 83 L N 0.438 121.671 121.223 0.017 0.000 2.042 83 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 83 L C 2.570 179.467 176.870 0.045 0.000 1.076 83 L CA 1.783 56.638 54.840 0.026 0.000 0.749 83 L CB -1.122 40.954 42.059 0.028 0.000 0.893 83 L HN 0.115 nan 8.230 nan 0.000 0.432 84 R N -0.579 119.963 120.500 0.070 0.000 2.075 84 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 84 R C 2.277 178.589 176.300 0.020 0.000 1.126 84 R CA 1.336 57.505 56.100 0.115 0.000 0.963 84 R CB -1.073 29.359 30.300 0.219 0.000 0.858 84 R HN 0.361 nan 8.270 nan 0.000 0.435 85 A N 0.023 122.842 122.820 -0.001 0.000 1.908 85 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 85 A C 2.302 179.873 177.584 -0.022 0.000 1.181 85 A CA 1.931 53.949 52.037 -0.031 0.000 0.627 85 A CB -0.962 18.027 19.000 -0.019 0.000 0.818 85 A HN 0.216 nan 8.150 nan 0.000 0.445 86 V N 1.095 121.007 119.914 -0.005 0.000 2.379 86 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 86 V C 2.380 178.478 176.094 0.007 0.000 1.044 86 V CA 2.581 64.882 62.300 0.001 0.000 1.036 86 V CB -0.654 31.169 31.823 0.000 0.000 0.664 86 V HN 0.869 nan 8.190 nan 0.000 0.453 87 E N 0.007 120.217 120.200 0.016 0.000 2.268 87 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 87 E C 1.732 178.338 176.600 0.009 0.000 0.995 87 E CA 1.383 57.799 56.400 0.027 0.000 0.836 87 E CB -0.406 29.329 29.700 0.058 0.000 0.763 87 E HN 0.630 nan 8.360 nan 0.000 0.491 88 L N 0.900 122.104 121.223 -0.031 0.000 2.629 88 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 88 L C -0.093 176.763 176.870 -0.023 0.000 1.151 88 L CA 0.140 54.934 54.840 -0.077 0.000 0.924 88 L CB -0.408 41.527 42.059 -0.208 0.000 1.137 88 L HN 0.119 nan 8.230 nan 0.000 0.457 89 E N -0.827 119.385 120.200 0.020 0.000 2.513 89 E HA -0.159 4.191 4.350 -0.000 0.000 0.257 89 E C 0.048 176.724 176.600 0.127 0.000 1.098 89 E CA 0.131 56.578 56.400 0.077 0.000 0.752 89 E CB -1.530 28.246 29.700 0.128 0.000 1.324 89 E HN 0.373 nan 8.360 nan 0.000 0.403 90 S N 0.567 116.300 115.700 0.054 0.000 2.572 90 S HA 0.023 4.492 4.470 -0.000 0.000 0.279 90 S C 1.054 175.700 174.600 0.077 0.000 1.341 90 S CA -0.439 57.795 58.200 0.057 0.000 1.043 90 S CB 0.682 63.886 63.200 0.008 0.000 0.887 90 S HN 0.170 nan 8.310 nan 0.000 0.516 91 D N 0.710 121.171 120.400 0.102 0.000 2.271 91 D HA 0.258 4.898 4.640 -0.000 0.000 0.206 91 D C 0.468 176.787 176.300 0.031 0.000 0.967 91 D CA 0.578 54.619 54.000 0.068 0.000 0.867 91 D CB 0.315 41.171 40.800 0.093 0.000 0.960 91 D HN 0.541 nan 8.370 nan 0.000 0.509 92 A N 0.197 123.035 122.820 0.029 0.000 2.612 92 A HA 0.636 4.956 4.320 -0.000 0.000 0.293 92 A C -1.684 175.903 177.584 0.005 0.000 1.075 92 A CA -0.632 51.411 52.037 0.010 0.000 0.680 92 A CB 1.101 20.115 19.000 0.022 0.000 1.279 92 A HN 0.031 nan 8.150 nan 0.000 0.411 93 L N 0.875 122.090 121.223 -0.013 0.000 2.365 93 L HA 0.679 5.019 4.340 -0.000 0.000 0.273 93 L C -0.980 175.896 176.870 0.011 0.000 1.000 93 L CA -1.108 53.726 54.840 -0.010 0.000 0.819 93 L CB 1.983 44.019 42.059 -0.038 0.000 1.284 93 L HN 0.423 nan 8.230 nan 0.000 0.418 94 V N 4.741 124.677 119.914 0.038 0.000 2.357 94 V HA 0.581 4.701 4.120 -0.000 0.000 0.284 94 V C -0.071 176.064 176.094 0.069 0.000 1.018 94 V CA -0.464 61.877 62.300 0.068 0.000 0.841 94 V CB 1.452 33.334 31.823 0.098 0.000 0.991 94 V HN 0.656 nan 8.190 nan 0.000 0.437 95 L N 2.538 123.720 121.223 -0.068 0.000 2.502 95 L HA 1.170 5.509 4.340 -0.000 0.000 0.253 95 L C -0.302 175.981 176.870 -0.978 0.000 1.070 95 L CA -0.754 53.956 54.840 -0.217 0.000 0.871 95 L CB 2.506 44.534 42.059 -0.051 0.000 1.487 95 L HN 0.670 nan 8.230 nan 0.000 0.408 96 G N 1.131 109.405 108.800 -0.876 0.000 2.635 96 G HA2 0.594 4.554 3.960 -0.000 0.000 0.295 96 G HA3 0.594 4.554 3.960 -0.000 0.000 0.295 96 G C -1.610 173.112 174.900 -0.297 0.000 1.359 96 G CA -0.442 43.813 45.100 -1.409 0.000 1.232 96 G HN 0.626 nan 8.290 nan 0.000 0.597 97 I N 2.409 122.946 120.570 -0.056 0.000 2.498 97 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 97 I C -0.377 175.889 176.117 0.247 0.000 1.032 97 I CA -0.837 60.610 61.300 0.244 0.000 1.073 97 I CB 2.155 40.338 38.000 0.306 0.000 1.251 97 I HN 0.166 nan 8.210 nan 0.000 0.426 98 L N 4.189 125.528 121.223 0.192 0.000 2.333 98 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 98 L C 0.367 177.292 176.870 0.092 0.000 1.014 98 L CA -0.766 54.170 54.840 0.159 0.000 0.820 98 L CB 2.485 44.645 42.059 0.168 0.000 1.352 98 L HN 0.642 nan 8.230 nan 0.000 0.421 99 T N -3.037 111.562 114.554 0.076 0.000 2.847 99 T HA 0.113 4.463 4.350 -0.000 0.000 0.279 99 T C 1.224 175.924 174.700 0.001 0.000 0.984 99 T CA -0.065 62.062 62.100 0.045 0.000 0.988 99 T CB 1.337 70.242 68.868 0.061 0.000 1.040 99 T HN 0.724 nan 8.240 nan 0.000 0.528 100 S N 0.781 116.475 115.700 -0.011 0.000 2.440 100 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 100 S C 1.198 175.760 174.600 -0.064 0.000 1.010 100 S CA 1.194 59.374 58.200 -0.033 0.000 0.972 100 S CB -1.164 62.021 63.200 -0.024 0.000 0.774 100 S HN 0.933 nan 8.310 nan 0.000 0.501 101 N N 1.060 119.706 118.700 -0.090 0.000 2.322 101 N HA 0.226 4.965 4.740 -0.000 0.000 0.216 101 N C -0.211 175.080 175.510 -0.365 0.000 1.144 101 N CA -0.014 52.919 53.050 -0.195 0.000 0.830 101 N CB -0.832 37.549 38.487 -0.176 0.000 1.034 101 N HN 0.539 nan 8.380 nan 0.000 0.484 102 N N -1.217 117.361 118.700 -0.203 0.000 2.747 102 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 102 N C -1.177 174.226 175.510 -0.179 0.000 1.107 102 N CA 0.456 53.406 53.050 -0.166 0.000 0.707 102 N CB -1.378 37.008 38.487 -0.168 0.000 1.054 102 N HN 0.639 nan 8.380 nan 0.000 0.555 103 H N -0.454 118.601 119.070 -0.025 0.000 2.710 103 H HA 0.499 5.055 4.556 -0.000 0.000 0.361 103 H C 0.418 175.730 175.328 -0.026 0.000 1.175 103 H CA -1.137 54.879 56.048 -0.053 0.000 1.206 103 H CB 1.320 31.054 29.762 -0.046 0.000 1.750 103 H HN -0.023 nan 8.280 nan 0.000 0.553 104 I N 1.726 122.342 120.570 0.077 0.000 2.662 104 I HA -0.119 4.051 4.170 -0.000 0.000 0.285 104 I C 0.299 176.467 176.117 0.085 0.000 1.161 104 I CA 0.400 61.723 61.300 0.038 0.000 1.415 104 I CB 0.143 38.069 38.000 -0.122 0.000 1.385 104 I HN 0.516 nan 8.210 nan 0.000 0.552 105 D N 6.091 126.572 120.400 0.135 0.000 2.508 105 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 105 D C 1.156 177.531 176.300 0.124 0.000 1.171 105 D CA -0.001 54.073 54.000 0.124 0.000 1.006 105 D CB 0.661 41.545 40.800 0.141 0.000 1.073 105 D HN 0.517 nan 8.370 nan 0.000 0.513 106 T N 2.080 116.687 114.554 0.089 0.000 2.720 106 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 106 T C 1.724 176.481 174.700 0.095 0.000 1.037 106 T CA 1.291 63.443 62.100 0.087 0.000 1.144 106 T CB 0.072 68.972 68.868 0.053 0.000 0.864 106 T HN 0.557 nan 8.240 nan 0.000 0.444 107 E N 2.161 122.409 120.200 0.080 0.000 2.077 107 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 107 E C 2.466 179.118 176.600 0.088 0.000 0.989 107 E CA 1.371 57.816 56.400 0.074 0.000 0.800 107 E CB -0.704 29.033 29.700 0.062 0.000 0.746 107 E HN 0.538 nan 8.360 nan 0.000 0.452 108 A N 1.848 124.731 122.820 0.106 0.000 1.898 108 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 108 A C 2.441 180.102 177.584 0.128 0.000 1.181 108 A CA 1.306 53.414 52.037 0.119 0.000 0.620 108 A CB -0.703 18.387 19.000 0.150 0.000 0.819 108 A HN 0.221 nan 8.150 nan 0.000 0.442 109 I N -0.266 120.399 120.570 0.158 0.000 2.226 109 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 109 I C 2.420 178.622 176.117 0.142 0.000 1.100 109 I CA 1.560 62.972 61.300 0.187 0.000 1.374 109 I CB -0.488 37.680 38.000 0.281 0.000 1.057 109 I HN 0.433 nan 8.210 nan 0.000 0.413 110 E N 0.473 120.745 120.200 0.119 0.000 2.153 110 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 110 E C 2.151 178.790 176.600 0.064 0.000 0.988 110 E CA 0.956 57.408 56.400 0.086 0.000 0.811 110 E CB -0.143 29.600 29.700 0.073 0.000 0.746 110 E HN 0.581 nan 8.360 nan 0.000 0.466 111 Q N 0.078 119.917 119.800 0.066 0.000 2.226 111 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 111 Q C 1.994 178.019 176.000 0.041 0.000 0.975 111 Q CA 0.875 56.708 55.803 0.050 0.000 0.866 111 Q CB 0.078 28.848 28.738 0.054 0.000 0.915 111 Q HN 0.329 nan 8.270 nan 0.000 0.440 112 L N -0.381 120.871 121.223 0.048 0.000 2.554 112 L HA 0.012 4.352 4.340 -0.000 0.000 0.225 112 L C 1.889 178.768 176.870 0.015 0.000 1.104 112 L CA -0.066 54.792 54.840 0.030 0.000 0.866 112 L CB -0.048 42.032 42.059 0.034 0.000 1.047 112 L HN 0.190 nan 8.230 nan 0.000 0.468 113 L N 0.593 121.829 121.223 0.022 0.000 2.013 113 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 113 L C -0.081 176.782 176.870 -0.012 0.000 1.073 113 L CA 1.802 56.640 54.840 -0.003 0.000 0.753 113 L CB -1.731 40.335 42.059 0.011 0.000 0.890 113 L HN 0.249 nan 8.230 nan 0.000 0.432 114 P HA -0.187 nan 4.420 nan 0.000 0.215 114 P C 1.450 178.746 177.300 -0.006 0.000 1.153 114 P CA 1.798 64.897 63.100 -0.002 0.000 0.853 114 P CB -0.030 31.674 31.700 0.006 0.000 0.788 115 A N -1.060 121.758 122.820 -0.004 0.000 1.972 115 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 115 A C 2.162 179.738 177.584 -0.013 0.000 1.169 115 A CA 2.089 54.123 52.037 -0.004 0.000 0.635 115 A CB -1.879 17.121 19.000 -0.001 0.000 0.810 115 A HN 0.160 nan 8.150 nan 0.000 0.446 116 T N -0.080 114.458 114.554 -0.026 0.000 2.929 116 T HA -0.116 4.233 4.350 -0.000 0.000 0.271 116 T C 0.556 175.233 174.700 -0.038 0.000 1.085 116 T CA 1.145 63.219 62.100 -0.043 0.000 1.125 116 T CB -0.399 68.423 68.868 -0.078 0.000 0.874 116 T HN 0.698 nan 8.240 nan 0.000 0.494 117 Q N -0.668 119.115 119.800 -0.028 0.000 2.434 117 Q HA -0.240 4.100 4.340 -0.000 0.000 0.299 117 Q C 1.118 177.100 176.000 -0.029 0.000 1.286 117 Q CA 0.196 55.986 55.803 -0.022 0.000 0.872 117 Q CB -2.072 26.658 28.738 -0.013 0.000 1.193 117 Q HN 0.689 nan 8.270 nan 0.000 0.466 118 G N -1.155 107.620 108.800 -0.041 0.000 2.184 118 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.264 118 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.264 118 G C 0.332 175.200 174.900 -0.054 0.000 0.975 118 G CA 0.352 45.424 45.100 -0.046 0.000 0.642 118 G HN 0.368 nan 8.290 nan 0.000 0.536 119 L N 1.075 122.265 121.223 -0.055 0.000 2.483 119 L HA 0.241 4.580 4.340 -0.000 0.000 0.275 119 L C -1.481 175.341 176.870 -0.080 0.000 1.220 119 L CA -1.498 53.310 54.840 -0.053 0.000 0.833 119 L CB 0.006 42.040 42.059 -0.042 0.000 1.102 119 L HN -0.053 nan 8.230 nan 0.000 0.490 120 P HA 0.115 nan 4.420 nan 0.000 0.265 120 P C -0.915 176.320 177.300 -0.110 0.000 1.193 120 P CA 0.295 63.353 63.100 -0.071 0.000 0.765 120 P CB 0.483 32.165 31.700 -0.030 0.000 0.823 121 L N 3.039 124.151 121.223 -0.185 0.000 2.346 121 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 121 L C -0.195 176.658 176.870 -0.028 0.000 1.006 121 L CA -0.987 53.674 54.840 -0.299 0.000 0.817 121 L CB 2.151 43.663 42.059 -0.911 0.000 1.272 121 L HN 0.123 nan 8.230 nan 0.000 0.421 122 V N 2.966 122.970 119.914 0.149 0.000 2.656 122 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 122 V C -1.426 174.894 176.094 0.377 0.000 1.051 122 V CA -0.446 62.038 62.300 0.307 0.000 0.893 122 V CB 1.959 33.862 31.823 0.133 0.000 0.999 122 V HN 0.538 nan 8.190 nan 0.000 0.426 123 F N 7.327 127.369 119.950 0.154 0.000 2.410 123 F HA 0.676 5.203 4.527 -0.000 0.000 0.349 123 F C 0.492 176.209 175.800 -0.139 0.000 1.117 123 F CA -0.171 57.737 58.000 -0.153 0.000 1.104 123 F CB 0.652 39.396 39.000 -0.427 0.000 1.122 123 F HN 0.898 nan 8.300 nan 0.000 0.483 127 F N 2.240 122.303 119.950 0.189 0.000 2.161 127 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 127 F C 1.631 177.483 175.800 0.086 0.000 1.089 127 F CA 2.430 60.518 58.000 0.147 0.000 1.282 127 F CB 0.178 39.242 39.000 0.107 0.000 1.010 127 F HN 0.282 nan 8.300 nan 0.000 0.485 128 D N -0.222 120.317 120.400 0.233 0.000 2.310 128 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 128 D C 2.379 178.712 176.300 0.055 0.000 0.965 128 D CA 1.082 55.180 54.000 0.162 0.000 0.879 128 D CB -0.139 40.800 40.800 0.232 0.000 0.921 128 D HN 0.261 nan 8.370 nan 0.000 0.510 129 V N 1.436 121.381 119.914 0.051 0.000 2.809 129 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 129 V C 1.453 177.521 176.094 -0.043 0.000 1.080 129 V CA 0.358 62.683 62.300 0.042 0.000 1.102 129 V CB -0.179 31.721 31.823 0.129 0.000 0.705 129 V HN 0.137 nan 8.190 nan 0.000 0.475 130 I N 3.472 123.961 120.570 -0.136 0.000 2.683 130 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 130 I C -1.777 174.253 176.117 -0.144 0.000 1.175 130 I CA -1.432 59.756 61.300 -0.187 0.000 1.429 130 I CB 0.375 38.128 38.000 -0.412 0.000 1.371 130 I HN 0.111 nan 8.210 nan 0.000 0.569 131 P HA -0.033 nan 4.420 nan 0.000 0.264 131 P C -0.004 177.252 177.300 -0.074 0.000 1.193 131 P CA -0.225 62.835 63.100 -0.066 0.000 0.763 131 P CB 0.467 32.148 31.700 -0.032 0.000 0.810 132 K N 2.208 122.558 120.400 -0.083 0.000 2.228 132 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 132 K C 1.870 178.445 176.600 -0.040 0.000 1.045 132 K CA 1.914 58.154 56.287 -0.079 0.000 0.931 132 K CB -1.093 31.293 32.500 -0.189 0.000 0.727 132 K HN 0.629 nan 8.250 nan 0.000 0.458 133 S N 0.434 116.106 115.700 -0.047 0.000 2.414 133 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 133 S C 1.031 175.594 174.600 -0.061 0.000 1.022 133 S CA 0.943 59.117 58.200 -0.043 0.000 0.958 133 S CB -0.051 63.131 63.200 -0.031 0.000 0.797 133 S HN 0.222 nan 8.310 nan 0.000 0.493 134 D N 0.686 121.052 120.400 -0.057 0.000 2.328 134 D HA 0.211 4.851 4.640 -0.000 0.000 0.221 134 D C 1.622 177.834 176.300 -0.147 0.000 1.072 134 D CA -0.008 53.935 54.000 -0.095 0.000 0.850 134 D CB -0.015 40.755 40.800 -0.050 0.000 0.922 134 D HN 0.335 nan 8.370 nan 0.000 0.516 135 Q N 0.994 120.709 119.800 -0.141 0.000 2.020 135 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 135 Q C 1.661 177.615 176.000 -0.076 0.000 0.982 135 Q CA 1.499 57.205 55.803 -0.162 0.000 0.838 135 Q CB 0.169 28.909 28.738 0.004 0.000 0.899 135 Q HN 0.106 nan 8.270 nan 0.000 0.423 136 K N -0.176 120.101 120.400 -0.204 0.000 2.097 136 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 136 K C 2.047 178.521 176.600 -0.209 0.000 1.049 136 K CA 1.530 57.534 56.287 -0.471 0.000 0.933 136 K CB -0.014 31.835 32.500 -1.084 0.000 0.717 136 K HN 0.062 nan 8.250 nan 0.000 0.442 137 K N 0.341 120.658 120.400 -0.139 0.000 2.057 137 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 137 K C 2.189 178.770 176.600 -0.032 0.000 1.050 137 K CA 1.395 57.654 56.287 -0.047 0.000 0.935 137 K CB -0.042 32.401 32.500 -0.095 0.000 0.715 137 K HN -0.038 nan 8.250 nan 0.000 0.439 138 S N 1.141 116.798 115.700 -0.072 0.000 2.383 138 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 138 S C 1.913 176.518 174.600 0.008 0.000 1.030 138 S CA 1.159 59.311 58.200 -0.080 0.000 1.002 138 S CB -0.322 62.771 63.200 -0.178 0.000 0.829 138 S HN 0.201 nan 8.310 nan 0.000 0.467 139 I N 1.690 122.329 120.570 0.114 0.000 2.179 139 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 139 I C 2.097 178.251 176.117 0.061 0.000 1.088 139 I CA 1.250 62.602 61.300 0.087 0.000 1.357 139 I CB -0.460 37.644 38.000 0.174 0.000 1.051 139 I HN 0.181 nan 8.210 nan 0.000 0.409 140 D N 0.535 121.005 120.400 0.118 0.000 2.123 140 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 140 D C 2.243 178.558 176.300 0.025 0.000 0.992 140 D CA 1.306 55.353 54.000 0.078 0.000 0.833 140 D CB -0.273 40.589 40.800 0.104 0.000 0.954 140 D HN 0.454 nan 8.370 nan 0.000 0.455 141 Q N -0.118 119.679 119.800 -0.005 0.000 2.119 141 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 141 Q C 2.512 178.494 176.000 -0.030 0.000 0.972 141 Q CA 0.602 56.389 55.803 -0.026 0.000 0.847 141 Q CB -0.011 28.688 28.738 -0.066 0.000 0.903 141 Q HN 0.312 nan 8.270 nan 0.000 0.433 142 L N -0.189 120.979 121.223 -0.093 0.000 2.093 142 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 142 L C 2.274 179.193 176.870 0.082 0.000 1.085 142 L CA 0.600 55.367 54.840 -0.122 0.000 0.755 142 L CB -0.337 41.534 42.059 -0.314 0.000 0.904 142 L HN 0.106 nan 8.230 nan 0.000 0.435 143 V N 0.108 120.050 119.914 0.047 0.000 2.358 143 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 143 V C 2.728 178.866 176.094 0.073 0.000 1.047 143 V CA 1.781 64.119 62.300 0.063 0.000 1.035 143 V CB -0.765 31.073 31.823 0.026 0.000 0.658 143 V HN 0.473 nan 8.190 nan 0.000 0.452 144 A N -0.451 122.404 122.820 0.059 0.000 1.969 144 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 144 A C 2.072 179.708 177.584 0.087 0.000 1.169 144 A CA 1.363 53.433 52.037 0.056 0.000 0.635 144 A CB -0.466 18.557 19.000 0.039 0.000 0.810 144 A HN 0.528 nan 8.150 nan 0.000 0.445 145 L N -1.026 120.285 121.223 0.146 0.000 2.610 145 L HA 0.143 4.483 4.340 -0.000 0.000 0.232 145 L C 1.573 178.564 176.870 0.200 0.000 1.149 145 L CA 0.509 55.479 54.840 0.216 0.000 0.872 145 L CB -0.299 41.981 42.059 0.368 0.000 0.992 145 L HN 0.581 nan 8.230 nan 0.000 0.447 146 G N -0.229 108.666 108.800 0.158 0.000 2.160 146 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 146 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 146 G C 0.082 175.007 174.900 0.042 0.000 1.022 146 G CA -0.431 44.712 45.100 0.072 0.000 0.741 146 G HN 0.176 nan 8.290 nan 0.000 0.508 147 F N 0.213 120.173 119.950 0.017 0.000 2.418 147 F HA 0.429 4.956 4.527 -0.000 0.000 0.341 147 F C 1.999 177.802 175.800 0.006 0.000 1.120 147 F CA 0.958 58.972 58.000 0.023 0.000 1.232 147 F CB 1.229 40.253 39.000 0.040 0.000 1.175 147 F HN 0.020 nan 8.300 nan 0.000 0.569 148 T N 1.753 116.386 114.554 0.132 0.000 2.939 148 T HA 0.059 4.408 4.350 -0.000 0.000 0.254 148 T C 0.239 174.991 174.700 0.087 0.000 1.041 148 T CA 0.534 62.679 62.100 0.075 0.000 1.142 148 T CB 0.019 68.903 68.868 0.026 0.000 0.874 148 T HN 0.598 nan 8.240 nan 0.000 0.452 149 R N -0.206 120.370 120.500 0.127 0.000 2.752 149 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 149 R C -2.064 174.279 176.300 0.072 0.000 1.026 149 R CA -0.945 55.196 56.100 0.069 0.000 0.901 149 R CB 0.996 31.321 30.300 0.041 0.000 1.243 149 R HN 0.057 nan 8.270 nan 0.000 0.463 150 I N 1.731 122.279 120.570 -0.036 0.000 2.466 150 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 150 I C -1.195 174.862 176.117 -0.099 0.000 1.026 150 I CA -1.287 59.946 61.300 -0.112 0.000 1.078 150 I CB 2.106 39.867 38.000 -0.399 0.000 1.249 150 I HN 0.454 nan 8.210 nan 0.000 0.429 151 L N 8.798 129.998 121.223 -0.039 0.000 2.257 151 L HA 0.692 5.032 4.340 -0.000 0.000 0.290 151 L C -0.941 175.934 176.870 0.008 0.000 1.044 151 L CA -0.186 54.630 54.840 -0.040 0.000 0.810 151 L CB 0.929 42.931 42.059 -0.096 0.000 1.193 151 L HN 0.528 nan 8.230 nan 0.000 0.425 152 L N 1.915 123.152 121.223 0.025 0.000 2.415 152 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 152 L C 0.085 177.057 176.870 0.171 0.000 1.010 152 L CA -0.516 54.398 54.840 0.123 0.000 0.826 152 L CB 1.516 43.635 42.059 0.100 0.000 1.405 152 L HN 0.518 nan 8.230 nan 0.000 0.410 153 H N 0.332 119.476 119.070 0.124 0.000 2.604 153 H HA 0.457 5.013 4.556 -0.000 0.000 0.273 153 H C 1.246 176.656 175.328 0.136 0.000 0.971 153 H CA 1.034 57.152 56.048 0.117 0.000 1.249 153 H CB 0.807 30.636 29.762 0.111 0.000 1.449 153 H HN 1.094 nan 8.280 nan 0.000 0.512 154 G N -0.024 108.856 108.800 0.133 0.000 2.176 154 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 154 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 154 G C 0.112 175.117 174.900 0.174 0.000 0.986 154 G CA 0.592 45.786 45.100 0.156 0.000 0.643 154 G HN 1.070 nan 8.290 nan 0.000 0.522 155 S N -1.553 114.261 115.700 0.190 0.000 2.567 155 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 155 S C 0.431 175.180 174.600 0.249 0.000 1.152 155 S CA 0.706 59.014 58.200 0.180 0.000 0.835 155 S CB 1.343 64.633 63.200 0.149 0.000 1.115 155 S HN 1.483 nan 8.310 nan 0.000 0.459 156 S N 0.138 115.925 115.700 0.145 0.000 2.559 156 S HA 0.208 4.678 4.470 -0.000 0.000 0.226 156 S C 0.783 175.433 174.600 0.083 0.000 1.000 156 S CA 0.167 58.438 58.200 0.119 0.000 0.948 156 S CB -0.455 62.794 63.200 0.081 0.000 0.870 156 S HN 0.695 nan 8.310 nan 0.000 0.497 157 N N 1.707 120.457 118.700 0.083 0.000 2.280 157 N HA 0.230 4.970 4.740 -0.000 0.000 0.192 157 N C 1.120 176.660 175.510 0.051 0.000 1.109 157 N CA 0.738 53.819 53.050 0.053 0.000 0.855 157 N CB 0.019 38.531 38.487 0.042 0.000 0.974 157 N HN 0.558 nan 8.380 nan 0.000 0.482 158 G N 0.305 109.145 108.800 0.066 0.000 2.132 158 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.234 158 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.234 158 G C -0.272 174.697 174.900 0.115 0.000 0.989 158 G CA 0.243 45.352 45.100 0.015 0.000 0.676 158 G HN 0.466 nan 8.290 nan 0.000 0.522 159 E N 0.702 121.018 120.200 0.194 0.000 2.409 159 E HA 0.430 4.780 4.350 -0.000 0.000 0.257 159 E C -2.088 174.669 176.600 0.260 0.000 1.150 159 E CA -1.224 55.280 56.400 0.174 0.000 0.942 159 E CB 0.292 30.064 29.700 0.120 0.000 0.979 159 E HN 0.207 nan 8.360 nan 0.000 0.447 160 P HA -0.060 nan 4.420 nan 0.000 0.267 160 P C 0.532 177.894 177.300 0.103 0.000 1.209 160 P CA 0.065 63.255 63.100 0.150 0.000 0.763 160 P CB 0.410 32.165 31.700 0.092 0.000 0.816 161 I N 4.016 124.648 120.570 0.103 0.000 2.335 161 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 161 I C 1.578 177.688 176.117 -0.011 0.000 1.129 161 I CA 1.603 62.840 61.300 -0.106 0.000 1.402 161 I CB -0.457 37.535 38.000 -0.013 0.000 1.069 161 I HN 0.331 nan 8.210 nan 0.000 0.424 162 I N 1.580 122.186 120.570 0.060 0.000 2.423 162 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 162 I C 2.089 178.249 176.117 0.071 0.000 1.151 162 I CA 1.590 62.943 61.300 0.090 0.000 1.421 162 I CB -0.393 37.664 38.000 0.096 0.000 1.079 162 I HN 0.258 nan 8.210 nan 0.000 0.431 163 E N -0.206 120.021 120.200 0.045 0.000 2.479 163 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 163 E C 0.499 177.116 176.600 0.028 0.000 1.049 163 E CA 0.033 56.457 56.400 0.040 0.000 0.870 163 E CB -0.178 29.545 29.700 0.038 0.000 0.944 163 E HN 0.563 nan 8.360 nan 0.000 0.492 164 N N 0.650 119.356 118.700 0.010 0.000 2.214 164 N HA 0.157 4.897 4.740 -0.000 0.000 0.214 164 N C 1.522 177.058 175.510 0.042 0.000 1.132 164 N CA -0.031 53.033 53.050 0.023 0.000 0.856 164 N CB 0.451 38.919 38.487 -0.031 0.000 1.020 164 N HN 0.191 nan 8.380 nan 0.000 0.509 165 I N 0.958 121.547 120.570 0.032 0.000 2.113 165 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 165 I C 2.008 178.139 176.117 0.023 0.000 1.064 165 I CA 1.413 62.724 61.300 0.018 0.000 1.320 165 I CB -0.021 37.990 38.000 0.018 0.000 1.028 165 I HN -0.036 nan 8.210 nan 0.000 0.406 166 K N -0.105 120.321 120.400 0.044 0.000 2.009 166 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 166 K C 2.124 178.773 176.600 0.082 0.000 1.049 166 K CA 1.518 57.836 56.287 0.051 0.000 0.929 166 K CB -0.771 31.761 32.500 0.054 0.000 0.714 166 K HN 0.447 nan 8.250 nan 0.000 0.440 167 H N -0.159 118.911 119.070 0.000 0.000 2.321 167 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 167 H C 1.991 177.327 175.328 0.012 0.000 1.087 167 H CA 1.724 57.775 56.048 0.005 0.000 1.319 167 H CB 0.073 29.839 29.762 0.007 0.000 1.379 167 H HN 0.095 nan 8.280 nan 0.000 0.501 168 I N 0.761 121.293 120.570 -0.064 0.000 2.286 168 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 168 I C 2.716 178.774 176.117 -0.098 0.000 1.115 168 I CA 1.240 62.469 61.300 -0.119 0.000 1.392 168 I CB -0.220 37.752 38.000 -0.047 0.000 1.065 168 I HN 0.211 nan 8.210 nan 0.000 0.418 169 K N 1.294 121.662 120.400 -0.054 0.000 2.097 169 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 169 K C 2.197 178.778 176.600 -0.032 0.000 1.050 169 K CA 1.258 57.522 56.287 -0.039 0.000 0.938 169 K CB -0.062 32.424 32.500 -0.024 0.000 0.718 169 K HN 0.271 nan 8.250 nan 0.000 0.442 170 A N 1.054 123.852 122.820 -0.037 0.000 1.933 170 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 170 A C 2.032 179.606 177.584 -0.017 0.000 1.175 170 A CA 1.172 53.202 52.037 -0.013 0.000 0.628 170 A CB -0.517 18.484 19.000 0.003 0.000 0.814 170 A HN 0.304 nan 8.150 nan 0.000 0.444 171 L N -0.701 120.459 121.223 -0.106 0.000 2.093 171 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 171 L C 2.498 179.366 176.870 -0.003 0.000 1.085 171 L CA 0.872 55.668 54.840 -0.074 0.000 0.755 171 L CB -0.528 41.424 42.059 -0.177 0.000 0.904 171 L HN 0.239 nan 8.230 nan 0.000 0.435 172 V N -0.004 119.891 119.914 -0.032 0.000 2.343 172 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 172 V C 2.341 178.437 176.094 0.003 0.000 1.051 172 V CA 1.780 64.067 62.300 -0.022 0.000 1.036 172 V CB -0.474 31.331 31.823 -0.031 0.000 0.654 172 V HN 0.462 nan 8.190 nan 0.000 0.451 173 E N -0.957 119.254 120.200 0.018 0.000 2.077 173 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 173 E C 2.111 178.737 176.600 0.043 0.000 0.989 173 E CA 1.673 58.087 56.400 0.024 0.000 0.800 173 E CB -0.249 29.470 29.700 0.031 0.000 0.746 173 E HN 0.745 nan 8.360 nan 0.000 0.452 174 Y N 1.069 121.347 120.300 -0.037 0.000 2.242 174 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 174 Y C 2.242 178.122 175.900 -0.034 0.000 1.137 174 Y CA 1.143 59.225 58.100 -0.029 0.000 1.181 174 Y CB -0.118 38.327 38.460 -0.024 0.000 0.989 174 Y HN -0.004 nan 8.280 nan 0.000 0.527 175 A N 0.577 123.437 122.820 0.068 0.000 1.972 175 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 175 A C 1.291 178.827 177.584 -0.079 0.000 1.169 175 A CA 1.232 53.264 52.037 -0.008 0.000 0.635 175 A CB -0.868 18.128 19.000 -0.008 0.000 0.810 175 A HN 0.677 nan 8.150 nan 0.000 0.446 176 N N -0.132 118.523 118.700 -0.074 0.000 2.699 176 N HA -0.248 4.492 4.740 -0.000 0.000 0.256 176 N C -0.097 175.377 175.510 -0.060 0.000 0.993 176 N CA 1.089 54.092 53.050 -0.077 0.000 0.759 176 N CB -1.834 36.580 38.487 -0.122 0.000 0.906 176 N HN 0.583 nan 8.380 nan 0.000 0.541 177 N N -1.957 116.718 118.700 -0.042 0.000 2.732 177 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 177 N C 0.587 176.079 175.510 -0.030 0.000 1.097 177 N CA 1.469 54.500 53.050 -0.031 0.000 0.812 177 N CB -0.763 37.708 38.487 -0.028 0.000 1.148 177 N HN 0.697 nan 8.380 nan 0.000 0.572 178 R N 0.257 120.734 120.500 -0.038 0.000 2.240 178 R HA 0.286 4.626 4.340 -0.000 0.000 0.203 178 R C 0.984 177.276 176.300 -0.012 0.000 1.011 178 R CA 0.680 56.762 56.100 -0.030 0.000 1.007 178 R CB 0.639 30.913 30.300 -0.044 0.000 0.911 178 R HN 0.377 nan 8.270 nan 0.000 0.468 179 I N 0.205 120.766 120.570 -0.016 0.000 2.785 179 I HA 0.119 4.289 4.170 -0.000 0.000 0.293 179 I C -1.312 174.794 176.117 -0.020 0.000 1.446 179 I CA -0.785 60.511 61.300 -0.005 0.000 1.028 179 I CB 2.128 40.127 38.000 -0.002 0.000 1.349 179 I HN -0.152 nan 8.210 nan 0.000 0.438 180 E N 6.244 126.439 120.200 -0.009 0.000 2.354 180 E HA 0.368 4.718 4.350 -0.000 0.000 0.269 180 E C -0.464 176.113 176.600 -0.038 0.000 1.036 180 E CA -0.166 56.225 56.400 -0.015 0.000 0.876 180 E CB 1.438 31.140 29.700 0.003 0.000 1.009 180 E HN 0.334 nan 8.360 nan 0.000 0.416 184 G N 0.106 109.012 108.800 0.176 0.000 2.708 184 G HA2 0.946 4.906 3.960 -0.000 0.000 0.289 184 G HA3 0.946 4.906 3.960 -0.000 0.000 0.289 184 G C 0.127 175.204 174.900 0.295 0.000 1.416 184 G CA -0.480 44.763 45.100 0.237 0.000 0.829 184 G HN 2.643 nan 8.290 nan 0.000 0.480 185 G N -1.433 107.515 108.800 0.246 0.000 2.905 185 G HA2 0.458 4.418 3.960 -0.000 0.000 0.245 185 G HA3 0.458 4.418 3.960 -0.000 0.000 0.245 185 G C 1.242 176.274 174.900 0.220 0.000 1.004 185 G CA 1.020 46.209 45.100 0.147 0.000 1.089 185 G HN 2.712 nan 8.290 nan 0.000 0.456 186 G N -1.098 107.788 108.800 0.143 0.000 2.143 186 G HA2 0.024 3.984 3.960 -0.000 0.000 0.249 186 G HA3 0.024 3.984 3.960 -0.000 0.000 0.249 186 G C 0.469 175.470 174.900 0.168 0.000 0.981 186 G CA 0.515 45.707 45.100 0.154 0.000 0.665 186 G HN 1.911 nan 8.290 nan 0.000 0.528 187 V N 2.234 122.251 119.914 0.172 0.000 2.368 187 V HA 0.653 4.773 4.120 -0.000 0.000 0.266 187 V C 0.951 177.133 176.094 0.147 0.000 1.045 187 V CA 0.457 62.863 62.300 0.176 0.000 0.899 187 V CB 0.803 32.739 31.823 0.189 0.000 1.006 187 V HN 0.759 nan 8.190 nan 0.000 0.470 188 T N 2.007 116.660 114.554 0.166 0.000 2.807 188 T HA 0.666 5.016 4.350 -0.000 0.000 0.277 188 T C 1.092 175.936 174.700 0.240 0.000 1.006 188 T CA -0.073 62.117 62.100 0.150 0.000 1.006 188 T CB 1.936 70.875 68.868 0.120 0.000 1.274 188 T HN 0.538 nan 8.240 nan 0.000 0.569 189 A N -0.591 122.352 122.820 0.205 0.000 2.239 189 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 189 A C 1.823 179.579 177.584 0.286 0.000 1.171 189 A CA 0.806 53.033 52.037 0.317 0.000 0.768 189 A CB -0.878 18.227 19.000 0.175 0.000 0.790 189 A HN 0.882 nan 8.150 nan 0.000 0.478 190 E N -0.651 119.661 120.200 0.186 0.000 2.364 190 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 190 E C 1.284 177.928 176.600 0.073 0.000 0.990 190 E CA 0.821 57.281 56.400 0.100 0.000 0.886 190 E CB 0.020 29.760 29.700 0.067 0.000 0.866 190 E HN 1.000 nan 8.360 nan 0.000 0.493 191 N N -0.531 118.245 118.700 0.127 0.000 2.193 191 N HA -0.065 4.675 4.740 -0.000 0.000 0.210 191 N C 1.794 177.388 175.510 0.141 0.000 1.215 191 N CA -0.068 53.053 53.050 0.118 0.000 0.901 191 N CB -0.207 38.356 38.487 0.127 0.000 1.060 191 N HN 0.082 nan 8.380 nan 0.000 0.508 192 Y N 1.334 121.695 120.300 0.102 0.000 2.207 192 Y HA -0.079 4.471 4.550 -0.000 0.000 0.287 192 Y C 2.184 178.135 175.900 0.085 0.000 1.156 192 Y CA 1.254 59.408 58.100 0.091 0.000 1.182 192 Y CB -0.417 38.090 38.460 0.078 0.000 0.979 192 Y HN 0.038 nan 8.280 nan 0.000 0.521 193 Q N -0.791 118.553 119.800 -0.759 0.000 2.046 193 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 193 Q C 2.124 178.034 176.000 -0.151 0.000 0.975 193 Q CA 1.771 57.249 55.803 -0.541 0.000 0.836 193 Q CB -0.496 27.902 28.738 -0.567 0.000 0.896 193 Q HN 0.680 nan 8.270 nan 0.000 0.428 194 Y N 0.907 121.108 120.300 -0.166 0.000 2.145 194 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 194 Y C 1.885 177.761 175.900 -0.039 0.000 1.145 194 Y CA 1.277 59.330 58.100 -0.078 0.000 1.148 194 Y CB -0.154 38.274 38.460 -0.053 0.000 0.981 194 Y HN 0.032 nan 8.280 nan 0.000 0.507 195 I N -0.356 120.240 120.570 0.044 0.000 2.208 195 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 195 I C 2.634 178.711 176.117 -0.066 0.000 1.097 195 I CA 1.306 62.603 61.300 -0.005 0.000 1.363 195 I CB -1.111 36.947 38.000 0.096 0.000 1.051 195 I HN 0.357 nan 8.210 nan 0.000 0.413 196 C N 0.134 119.416 119.300 -0.030 0.000 2.446 196 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 196 C C 2.867 177.811 174.990 -0.075 0.000 1.275 196 C CA 1.128 60.134 59.018 -0.020 0.000 1.727 196 C CB -1.348 26.414 27.740 0.037 0.000 2.010 196 C HN 0.653 nan 8.230 nan 0.000 0.486 197 Q N 0.610 120.333 119.800 -0.127 0.000 2.167 197 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 197 Q C 1.471 177.362 176.000 -0.182 0.000 0.970 197 Q CA 1.476 57.196 55.803 -0.139 0.000 0.855 197 Q CB -0.332 28.319 28.738 -0.144 0.000 0.911 197 Q HN 0.528 nan 8.270 nan 0.000 0.438 198 E N 0.732 120.764 120.200 -0.280 0.000 2.435 198 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 198 E C 1.469 177.982 176.600 -0.144 0.000 1.029 198 E CA 1.416 57.658 56.400 -0.264 0.000 0.865 198 E CB 0.655 30.096 29.700 -0.433 0.000 0.833 198 E HN 0.704 nan 8.360 nan 0.000 0.510 199 T N -4.557 109.931 114.554 -0.110 0.000 2.955 199 T HA 0.341 4.691 4.350 -0.000 0.000 0.251 199 T C 1.519 176.189 174.700 -0.049 0.000 1.002 199 T CA 0.593 62.653 62.100 -0.066 0.000 0.970 199 T CB 0.846 69.684 68.868 -0.050 0.000 1.091 199 T HN 0.141 nan 8.240 nan 0.000 0.495 200 G N 1.152 109.923 108.800 -0.050 0.000 2.175 200 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 200 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 200 G C 0.029 174.916 174.900 -0.020 0.000 0.982 200 G CA -0.106 44.974 45.100 -0.034 0.000 0.641 200 G HN 0.704 nan 8.290 nan 0.000 0.527 201 V N 0.221 120.126 119.914 -0.016 0.000 2.686 201 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 201 V C 1.175 177.283 176.094 0.023 0.000 1.055 201 V CA 0.890 63.192 62.300 0.003 0.000 1.050 201 V CB 1.565 33.395 31.823 0.012 0.000 0.984 201 V HN 0.329 nan 8.190 nan 0.000 0.482 202 K N 2.176 122.594 120.400 0.030 0.000 2.387 202 K HA 0.315 4.635 4.320 -0.000 0.000 0.203 202 K C -0.038 176.602 176.600 0.065 0.000 1.030 202 K CA 0.123 56.438 56.287 0.046 0.000 1.099 202 K CB 0.543 33.061 32.500 0.030 0.000 0.863 202 K HN 0.686 nan 8.250 nan 0.000 0.529 203 Q N 0.197 120.038 119.800 0.068 0.000 2.305 203 Q HA 0.692 5.031 4.340 -0.000 0.000 0.271 203 Q C -1.421 174.636 176.000 0.096 0.000 1.046 203 Q CA -0.918 54.930 55.803 0.075 0.000 0.798 203 Q CB 2.526 31.298 28.738 0.058 0.000 1.286 203 Q HN 0.121 nan 8.270 nan 0.000 0.435 204 A N 1.799 124.677 122.820 0.096 0.000 2.371 204 A HA 0.640 4.960 4.320 -0.000 0.000 0.311 204 A C -1.770 175.880 177.584 0.110 0.000 1.068 204 A CA -0.518 51.586 52.037 0.112 0.000 0.744 204 A CB 1.065 20.134 19.000 0.115 0.000 1.239 204 A HN 0.815 nan 8.150 nan 0.000 0.435 205 H N 0.506 119.598 119.070 0.035 0.000 2.524 205 H HA 0.727 5.283 4.556 -0.000 0.000 0.353 205 H C -0.013 175.332 175.328 0.029 0.000 1.136 205 H CA 0.522 56.585 56.048 0.025 0.000 1.193 205 H CB 1.806 31.587 29.762 0.031 0.000 1.558 205 H HN 1.184 nan 8.280 nan 0.000 0.515 206 G N 1.353 109.911 108.800 -0.404 0.000 2.411 206 G HA2 0.149 4.109 3.960 -0.000 0.000 0.295 206 G HA3 0.149 4.109 3.960 -0.000 0.000 0.295 206 G C 0.366 175.126 174.900 -0.232 0.000 1.542 206 G CA -0.198 44.772 45.100 -0.217 0.000 0.814 206 G HN 0.699 nan 8.290 nan 0.000 0.557 207 T N -1.870 112.598 114.554 -0.144 0.000 3.023 207 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 207 T C 1.224 176.026 174.700 0.170 0.000 1.093 207 T CA 0.667 62.713 62.100 -0.090 0.000 1.129 207 T CB 0.057 68.883 68.868 -0.071 0.000 0.899 207 T HN 0.446 nan 8.240 nan 0.000 0.491 208 R N 0.021 120.584 120.500 0.104 0.000 2.816 208 R HA 0.433 4.773 4.340 -0.000 0.000 0.382 208 R C 0.502 176.849 176.300 0.078 0.000 1.140 208 R CA -0.274 55.891 56.100 0.108 0.000 1.050 208 R CB -0.061 30.286 30.300 0.078 0.000 1.396 208 R HN 0.192 nan 8.270 nan 0.000 0.583 209 I N 1.190 121.804 120.570 0.073 0.000 2.614 209 I HA -0.142 4.028 4.170 -0.000 0.000 0.258 209 I C 0.909 176.986 176.117 -0.067 0.000 1.189 209 I CA 1.354 62.638 61.300 -0.027 0.000 1.462 209 I CB 0.223 38.184 38.000 -0.064 0.000 1.092 209 I HN 0.223 nan 8.210 nan 0.000 0.442 210 T N 0.000 114.540 114.554 -0.023 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 210 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 210 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658