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 2fua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKFKTYG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 E N 1.963 122.191 120.200 0.046 0.000 2.277 2 E HA 0.333 4.682 4.350 -0.000 0.000 0.274 2 E C 0.710 177.293 176.600 -0.028 0.000 1.022 2 E CA -0.342 56.079 56.400 0.035 0.000 0.853 2 E CB 1.669 31.374 29.700 0.009 0.000 1.086 2 E HN 0.543 nan 8.360 nan 0.000 0.397 3 R N 3.695 124.154 120.500 -0.068 0.000 2.096 3 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 3 R C 1.241 177.436 176.300 -0.175 0.000 1.139 3 R CA 2.168 58.106 56.100 -0.269 0.000 0.952 3 R CB -0.158 29.993 30.300 -0.247 0.000 0.854 3 R HN 0.605 nan 8.270 nan 0.000 0.436 4 N N 0.351 118.994 118.700 -0.094 0.000 2.289 4 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 4 N C 1.232 176.711 175.510 -0.052 0.000 1.016 4 N CA 1.019 54.029 53.050 -0.066 0.000 0.872 4 N CB -0.013 38.447 38.487 -0.045 0.000 0.973 4 N HN 0.236 nan 8.380 nan 0.000 0.433 5 K N 0.993 121.366 120.400 -0.046 0.000 2.186 5 K HA 0.129 4.448 4.320 -0.000 0.000 0.202 5 K C 2.157 178.738 176.600 -0.032 0.000 1.052 5 K CA 0.188 56.459 56.287 -0.027 0.000 0.965 5 K CB -0.389 32.104 32.500 -0.012 0.000 0.746 5 K HN 0.226 nan 8.250 nan 0.000 0.457 6 L N 0.552 121.736 121.223 -0.065 0.000 2.179 6 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 6 L C 2.385 179.220 176.870 -0.060 0.000 1.096 6 L CA 0.851 55.649 54.840 -0.069 0.000 0.779 6 L CB -0.483 41.488 42.059 -0.147 0.000 0.922 6 L HN 0.056 nan 8.230 nan 0.000 0.443 7 A N 0.354 123.128 122.820 -0.077 0.000 1.902 7 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 7 A C 2.361 179.939 177.584 -0.011 0.000 1.181 7 A CA 1.333 53.342 52.037 -0.047 0.000 0.623 7 A CB -0.378 18.588 19.000 -0.057 0.000 0.818 7 A HN 0.312 nan 8.150 nan 0.000 0.443 8 R N -0.592 119.901 120.500 -0.011 0.000 2.073 8 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 8 R C 2.510 178.821 176.300 0.018 0.000 1.134 8 R CA 1.670 57.773 56.100 0.006 0.000 0.952 8 R CB -0.442 29.859 30.300 0.002 0.000 0.850 8 R HN 0.662 nan 8.270 nan 0.000 0.433 9 Q N 0.536 120.345 119.800 0.016 0.000 2.077 9 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 9 Q C 2.255 178.278 176.000 0.039 0.000 0.989 9 Q CA 1.519 57.339 55.803 0.028 0.000 0.853 9 Q CB -0.221 28.534 28.738 0.029 0.000 0.907 9 Q HN 0.398 nan 8.270 nan 0.000 0.418 10 I N 0.495 121.088 120.570 0.038 0.000 2.151 10 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 10 I C 2.236 178.387 176.117 0.056 0.000 1.080 10 I CA 1.300 62.631 61.300 0.052 0.000 1.339 10 I CB -0.295 37.732 38.000 0.045 0.000 1.039 10 I HN 0.236 nan 8.210 nan 0.000 0.409 11 I N 0.469 121.070 120.570 0.052 0.000 2.226 11 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 11 I C 1.947 178.103 176.117 0.065 0.000 1.100 11 I CA 1.335 62.675 61.300 0.067 0.000 1.374 11 I CB -0.486 37.553 38.000 0.065 0.000 1.057 11 I HN 0.215 nan 8.210 nan 0.000 0.413 12 D N 0.355 120.785 120.400 0.049 0.000 2.218 12 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 12 D C 2.183 178.503 176.300 0.033 0.000 0.976 12 D CA 1.282 55.307 54.000 0.042 0.000 0.853 12 D CB -0.247 40.572 40.800 0.033 0.000 0.939 12 D HN 0.262 nan 8.370 nan 0.000 0.481 13 T N -0.412 114.165 114.554 0.037 0.000 2.812 13 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 13 T C 2.214 176.919 174.700 0.008 0.000 1.042 13 T CA 0.737 62.855 62.100 0.031 0.000 1.140 13 T CB -0.449 68.451 68.868 0.053 0.000 0.870 13 T HN 0.243 nan 8.240 nan 0.000 0.445 14 C N 0.981 120.292 119.300 0.019 0.000 2.413 14 C HA 0.003 4.462 4.460 -0.000 0.000 0.276 14 C C 2.603 177.526 174.990 -0.112 0.000 1.248 14 C CA 0.247 59.254 59.018 -0.018 0.000 1.742 14 C CB -1.301 26.473 27.740 0.056 0.000 2.017 14 C HN 0.380 nan 8.230 nan 0.000 0.481 15 L N 0.874 122.080 121.223 -0.028 0.000 1.994 15 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 15 L C 2.546 179.363 176.870 -0.088 0.000 1.071 15 L CA 1.947 56.766 54.840 -0.035 0.000 0.745 15 L CB -1.119 40.983 42.059 0.073 0.000 0.892 15 L HN 0.272 nan 8.230 nan 0.000 0.431 16 E N -0.901 119.270 120.200 -0.049 0.000 2.150 16 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 16 E C 2.277 178.823 176.600 -0.090 0.000 0.985 16 E CA 1.303 57.669 56.400 -0.056 0.000 0.814 16 E CB -0.256 29.427 29.700 -0.028 0.000 0.752 16 E HN 0.393 nan 8.360 nan 0.000 0.466 17 M N -0.690 118.852 119.600 -0.097 0.000 2.159 17 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 17 M C 1.772 177.987 176.300 -0.143 0.000 1.063 17 M CA 1.709 56.947 55.300 -0.103 0.000 1.110 17 M CB -0.108 32.441 32.600 -0.085 0.000 1.374 17 M HN 0.052 nan 8.290 nan 0.000 0.411 18 T N -0.182 114.240 114.554 -0.220 0.000 2.737 18 T HA -0.129 4.220 4.350 -0.000 0.000 0.265 18 T C 1.733 176.335 174.700 -0.162 0.000 1.038 18 T CA 1.429 63.364 62.100 -0.275 0.000 1.144 18 T CB -0.248 68.281 68.868 -0.565 0.000 0.866 18 T HN 0.327 nan 8.240 nan 0.000 0.434 19 R N 0.806 121.228 120.500 -0.129 0.000 2.105 19 R HA 0.055 4.394 4.340 -0.000 0.000 0.239 19 R C 2.049 178.302 176.300 -0.079 0.000 1.135 19 R CA 1.159 57.211 56.100 -0.080 0.000 0.967 19 R CB -0.616 29.645 30.300 -0.064 0.000 0.861 19 R HN 0.389 nan 8.270 nan 0.000 0.442 20 L N -1.525 119.634 121.223 -0.106 0.000 2.478 20 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 20 L C 1.169 178.013 176.870 -0.043 0.000 1.140 20 L CA 0.576 55.343 54.840 -0.121 0.000 0.842 20 L CB -0.014 41.905 42.059 -0.233 0.000 0.953 20 L HN 0.544 nan 8.230 nan 0.000 0.452 21 G N -0.039 108.734 108.800 -0.046 0.000 2.132 21 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 21 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 21 G C 0.634 175.525 174.900 -0.016 0.000 0.989 21 G CA 0.210 45.297 45.100 -0.022 0.000 0.676 21 G HN 0.307 nan 8.290 nan 0.000 0.522 22 L N -0.660 120.544 121.223 -0.032 0.000 2.416 22 L HA 0.272 4.612 4.340 -0.000 0.000 0.216 22 L C 1.355 178.185 176.870 -0.066 0.000 1.098 22 L CA 0.164 54.986 54.840 -0.029 0.000 0.840 22 L CB -0.013 42.035 42.059 -0.019 0.000 0.981 22 L HN 0.109 nan 8.230 nan 0.000 0.462 23 N N 1.615 120.255 118.700 -0.100 0.000 3.324 23 N HA 0.112 4.852 4.740 -0.000 0.000 0.302 23 N C -0.556 174.892 175.510 -0.104 0.000 1.360 23 N CA 0.167 53.137 53.050 -0.132 0.000 1.190 23 N CB 0.272 38.630 38.487 -0.215 0.000 1.462 23 N HN 0.315 nan 8.380 nan 0.000 0.532 24 Q N -1.042 118.716 119.800 -0.069 0.000 2.241 24 Q HA 0.396 4.736 4.340 -0.000 0.000 0.254 24 Q C 0.701 176.680 176.000 -0.035 0.000 0.917 24 Q CA -0.478 55.299 55.803 -0.044 0.000 0.919 24 Q CB 1.482 30.199 28.738 -0.034 0.000 1.237 24 Q HN 0.528 nan 8.270 nan 0.000 0.434 25 G N 1.847 110.635 108.800 -0.020 0.000 2.153 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.252 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.252 25 G C 0.399 175.280 174.900 -0.032 0.000 0.994 25 G CA 0.603 45.696 45.100 -0.013 0.000 0.698 25 G HN 1.117 nan 8.290 nan 0.000 0.521 26 T N -4.421 110.114 114.554 -0.033 0.000 3.318 26 T HA -0.015 4.335 4.350 -0.000 0.000 0.413 26 T C 1.258 175.912 174.700 -0.076 0.000 0.771 26 T CA 1.873 63.957 62.100 -0.026 0.000 2.056 26 T CB -1.596 67.316 68.868 0.074 0.000 1.684 26 T HN 2.201 nan 8.240 nan 0.000 0.610 27 A N 0.121 122.829 122.820 -0.187 0.000 2.390 27 A HA 0.684 5.004 4.320 -0.000 0.000 0.232 27 A C 1.466 178.837 177.584 -0.355 0.000 1.233 27 A CA 0.268 52.103 52.037 -0.337 0.000 0.907 27 A CB 0.096 18.709 19.000 -0.646 0.000 0.967 27 A HN 1.271 nan 8.150 nan 0.000 0.512 28 G N 0.533 109.201 108.800 -0.219 0.000 2.634 28 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 28 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 28 G C -0.499 174.438 174.900 0.062 0.000 1.205 28 G CA -0.201 44.837 45.100 -0.103 0.000 0.884 28 G HN 0.635 nan 8.290 nan 0.000 0.549 29 N N -1.913 116.908 118.700 0.203 0.000 2.367 29 N HA 0.546 5.286 4.740 -0.000 0.000 0.278 29 N C -1.424 174.270 175.510 0.307 0.000 1.117 29 N CA -0.791 52.398 53.050 0.232 0.000 0.867 29 N CB 2.530 41.177 38.487 0.266 0.000 1.649 29 N HN 0.412 nan 8.380 nan 0.000 0.479 30 V N 0.043 120.064 119.914 0.179 0.000 2.925 30 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 30 V C -0.616 175.559 176.094 0.134 0.000 1.104 30 V CA -0.601 61.832 62.300 0.221 0.000 0.954 30 V CB 1.747 33.659 31.823 0.149 0.000 1.022 30 V HN 1.050 nan 8.190 nan 0.000 0.427 31 S N 2.247 118.093 115.700 0.243 0.000 2.638 31 S HA 0.952 5.422 4.470 -0.000 0.000 0.274 31 S C -0.965 173.834 174.600 0.331 0.000 1.157 31 S CA -0.511 57.834 58.200 0.241 0.000 0.826 31 S CB 2.035 65.411 63.200 0.294 0.000 1.139 31 S HN 1.656 nan 8.310 nan 0.000 0.474 32 V N -1.484 118.589 119.914 0.264 0.000 3.078 32 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 32 V C -0.344 175.778 176.094 0.047 0.000 1.138 32 V CA -1.284 61.147 62.300 0.219 0.000 1.007 32 V CB 1.709 33.613 31.823 0.134 0.000 1.045 32 V HN 1.202 nan 8.190 nan 0.000 0.432 33 R N 1.454 121.898 120.500 -0.095 0.000 2.389 33 R HA 0.477 4.817 4.340 -0.000 0.000 0.295 33 R C -1.856 174.483 176.300 0.065 0.000 1.075 33 R CA -0.285 55.637 56.100 -0.296 0.000 1.005 33 R CB 0.668 30.797 30.300 -0.285 0.000 0.987 33 R HN 0.920 nan 8.270 nan 0.000 0.452 34 Y N 4.761 125.030 120.300 -0.051 0.000 2.399 34 Y HA 0.111 4.661 4.550 -0.000 0.000 0.327 34 Y C -0.271 175.700 175.900 0.118 0.000 1.111 34 Y CA -0.404 57.727 58.100 0.051 0.000 1.047 34 Y CB 1.093 39.622 38.460 0.114 0.000 1.259 34 Y HN 0.948 nan 8.280 nan 0.000 0.434 35 Q N 1.938 121.478 119.800 -0.433 0.000 1.918 35 Q HA -0.306 4.034 4.340 -0.000 0.000 0.390 35 Q C 0.100 176.056 176.000 -0.075 0.000 0.761 35 Q CA 2.082 57.680 55.803 -0.342 0.000 0.885 35 Q CB -1.037 27.401 28.738 -0.500 0.000 3.219 35 Q HN 0.921 nan 8.270 nan 0.000 0.778 36 D N 1.307 121.731 120.400 0.041 0.000 2.388 36 D HA 0.305 4.945 4.640 -0.000 0.000 0.221 36 D C 0.830 177.177 176.300 0.079 0.000 1.133 36 D CA 1.033 55.071 54.000 0.062 0.000 0.831 36 D CB 0.595 41.433 40.800 0.064 0.000 0.962 36 D HN 0.471 nan 8.370 nan 0.000 0.502 37 G N 0.290 109.157 108.800 0.111 0.000 3.319 37 G HA2 0.562 4.522 3.960 -0.000 0.000 0.158 37 G HA3 0.562 4.522 3.960 -0.000 0.000 0.158 37 G C -0.761 174.132 174.900 -0.012 0.000 1.205 37 G CA -0.130 44.961 45.100 -0.016 0.000 1.252 37 G HN 0.297 nan 8.290 nan 0.000 0.668 38 M N -0.796 118.786 119.600 -0.029 0.000 2.682 38 M HA 0.716 5.196 4.480 -0.000 0.000 0.272 38 M C -2.140 174.257 176.300 0.162 0.000 1.232 38 M CA -0.785 54.559 55.300 0.073 0.000 0.849 38 M CB 2.037 34.649 32.600 0.019 0.000 1.695 38 M HN 0.299 nan 8.290 nan 0.000 0.481 39 L N 2.254 123.588 121.223 0.185 0.000 2.307 39 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 39 L C -0.894 176.018 176.870 0.070 0.000 1.023 39 L CA -0.673 54.243 54.840 0.127 0.000 0.810 39 L CB 1.924 43.989 42.059 0.009 0.000 1.231 39 L HN 0.715 nan 8.230 nan 0.000 0.423 40 I N 0.923 121.508 120.570 0.027 0.000 3.095 40 I HA 0.398 4.567 4.170 -0.000 0.000 0.310 40 I C 0.013 176.122 176.117 -0.013 0.000 1.196 40 I CA -0.402 60.889 61.300 -0.014 0.000 0.985 40 I CB 2.812 40.766 38.000 -0.077 0.000 1.250 40 I HN 0.666 nan 8.210 nan 0.000 0.446 41 T N 2.723 117.268 114.554 -0.014 0.000 2.898 41 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 41 T C -2.518 172.176 174.700 -0.010 0.000 1.049 41 T CA -1.015 61.091 62.100 0.010 0.000 1.095 41 T CB 0.690 69.576 68.868 0.031 0.000 0.976 41 T HN 0.359 nan 8.240 nan 0.000 0.539 42 P HA 0.275 nan 4.420 nan 0.000 0.278 42 P C -0.151 177.133 177.300 -0.028 0.000 1.266 42 P CA -0.445 62.636 63.100 -0.033 0.000 0.807 42 P CB 0.943 32.625 31.700 -0.031 0.000 1.094 43 T N -1.188 113.346 114.554 -0.034 0.000 2.874 43 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 43 T C 1.066 175.746 174.700 -0.032 0.000 0.994 43 T CA 0.879 62.971 62.100 -0.012 0.000 1.015 43 T CB -0.766 68.106 68.868 0.008 0.000 1.028 43 T HN 0.756 nan 8.240 nan 0.000 0.523 44 G N 2.122 110.908 108.800 -0.024 0.000 2.179 44 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 44 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 44 G C 0.025 174.882 174.900 -0.071 0.000 1.010 44 G CA 0.486 45.563 45.100 -0.039 0.000 0.736 44 G HN 0.793 nan 8.290 nan 0.000 0.513 45 I N 1.269 121.792 120.570 -0.079 0.000 2.534 45 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 45 I C -2.077 173.997 176.117 -0.073 0.000 1.094 45 I CA -2.206 59.021 61.300 -0.123 0.000 1.055 45 I CB 2.505 40.360 38.000 -0.241 0.000 1.225 45 I HN -0.093 nan 8.210 nan 0.000 0.435 46 P HA -0.015 nan 4.420 nan 0.000 0.268 46 P C 0.509 177.740 177.300 -0.115 0.000 1.204 46 P CA -0.035 63.027 63.100 -0.064 0.000 0.768 46 P CB 0.403 32.029 31.700 -0.124 0.000 0.842 47 Y N 2.834 123.118 120.300 -0.026 0.000 2.133 47 Y HA -0.295 4.255 4.550 0.000 0.000 0.279 47 Y C 1.773 177.672 175.900 -0.001 0.000 1.209 47 Y CA 2.087 60.180 58.100 -0.011 0.000 1.152 47 Y CB -1.337 37.119 38.460 -0.008 0.000 0.961 47 Y HN 0.471 nan 8.280 nan 0.000 0.512 48 E N 0.336 120.021 120.200 -0.859 0.000 2.478 48 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 48 E C 0.929 177.404 176.600 -0.210 0.000 1.046 48 E CA 0.700 56.809 56.400 -0.486 0.000 0.870 48 E CB -0.164 29.181 29.700 -0.592 0.000 0.818 48 E HN 0.440 nan 8.360 nan 0.000 0.527 49 K N 0.746 121.042 120.400 -0.173 0.000 2.358 49 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 49 K C 0.624 177.238 176.600 0.024 0.000 1.025 49 K CA -0.162 56.080 56.287 -0.075 0.000 1.104 49 K CB 0.370 32.808 32.500 -0.103 0.000 0.855 49 K HN 0.199 nan 8.250 nan 0.000 0.531 50 L N 2.413 123.659 121.223 0.038 0.000 2.410 50 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 50 L C 0.732 177.714 176.870 0.187 0.000 1.152 50 L CA 0.141 55.083 54.840 0.170 0.000 0.855 50 L CB 0.579 42.708 42.059 0.116 0.000 1.129 50 L HN 0.105 nan 8.230 nan 0.000 0.463 51 T N -1.735 112.972 114.554 0.256 0.000 2.916 51 T HA 0.307 4.657 4.350 -0.000 0.000 0.292 51 T C 0.659 175.339 174.700 -0.033 0.000 1.055 51 T CA -0.875 61.231 62.100 0.011 0.000 1.009 51 T CB 1.833 70.610 68.868 -0.152 0.000 1.118 51 T HN 0.487 nan 8.240 nan 0.000 0.497 52 E N 0.943 121.113 120.200 -0.049 0.000 2.219 52 E HA -0.089 4.260 4.350 -0.000 0.000 0.198 52 E C 2.049 178.606 176.600 -0.073 0.000 0.998 52 E CA 1.712 58.085 56.400 -0.045 0.000 0.818 52 E CB -0.377 29.295 29.700 -0.047 0.000 0.741 52 E HN 0.671 nan 8.360 nan 0.000 0.477 53 S N -0.524 115.082 115.700 -0.156 0.000 2.515 53 S HA -0.064 4.405 4.470 -0.000 0.000 0.231 53 S C 1.198 175.716 174.600 -0.137 0.000 0.987 53 S CA 0.581 58.680 58.200 -0.169 0.000 0.936 53 S CB -0.262 62.799 63.200 -0.231 0.000 0.766 53 S HN 0.463 nan 8.310 nan 0.000 0.528 54 H N 0.321 119.387 119.070 -0.006 0.000 2.535 54 H HA 0.198 4.754 4.556 -0.000 0.000 0.273 54 H C 0.238 175.562 175.328 -0.007 0.000 0.983 54 H CA -0.170 55.874 56.048 -0.006 0.000 1.238 54 H CB 0.178 29.936 29.762 -0.007 0.000 1.412 54 H HN 0.252 nan 8.280 nan 0.000 0.562 55 I N 2.475 123.100 120.570 0.092 0.000 2.618 55 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 55 I C 0.231 176.378 176.117 0.050 0.000 1.146 55 I CA 0.225 61.556 61.300 0.052 0.000 1.425 55 I CB 0.402 38.413 38.000 0.020 0.000 1.383 55 I HN -0.098 nan 8.210 nan 0.000 0.562 56 V N 7.458 127.395 119.914 0.039 0.000 2.483 56 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 56 V C -0.177 175.969 176.094 0.086 0.000 1.035 56 V CA -0.747 61.579 62.300 0.044 0.000 0.896 56 V CB 1.659 33.456 31.823 -0.044 0.000 0.986 56 V HN 0.487 nan 8.190 nan 0.000 0.447 57 F N 5.947 125.898 119.950 0.003 0.000 2.408 57 F HA 0.699 5.226 4.527 -0.000 0.000 0.344 57 F C -0.289 175.518 175.800 0.012 0.000 1.112 57 F CA -0.880 57.141 58.000 0.035 0.000 1.096 57 F CB 0.770 39.820 39.000 0.083 0.000 1.129 57 F HN 0.319 nan 8.300 nan 0.000 0.486 58 I N 6.055 126.040 120.570 -0.976 0.000 2.447 58 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 58 I C -0.810 174.682 176.117 -1.043 0.000 1.023 58 I CA -1.013 59.822 61.300 -0.775 0.000 1.083 58 I CB 1.622 39.343 38.000 -0.465 0.000 1.245 58 I HN 0.596 nan 8.210 nan 0.000 0.434 59 D N 4.487 124.431 120.400 -0.761 0.000 2.380 59 D HA 0.091 4.731 4.640 -0.000 0.000 0.254 59 D C 1.433 177.639 176.300 -0.157 0.000 1.288 59 D CA -0.379 53.392 54.000 -0.381 0.000 1.008 59 D CB 0.541 41.311 40.800 -0.051 0.000 1.099 59 D HN 0.573 nan 8.370 nan 0.000 0.537 60 G N -1.247 107.535 108.800 -0.029 0.000 2.598 60 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 60 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 60 G C 0.950 175.874 174.900 0.038 0.000 1.131 60 G CA 0.050 45.162 45.100 0.021 0.000 0.785 60 G HN 0.428 nan 8.290 nan 0.000 0.539 61 N N 0.392 119.101 118.700 0.015 0.000 2.336 61 N HA 0.093 4.833 4.740 -0.000 0.000 0.189 61 N C 1.686 177.227 175.510 0.052 0.000 1.113 61 N CA 0.867 53.936 53.050 0.031 0.000 0.858 61 N CB 0.524 39.018 38.487 0.012 0.000 0.970 61 N HN 0.381 nan 8.380 nan 0.000 0.471 62 G N 1.012 109.832 108.800 0.033 0.000 2.157 62 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 62 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 62 G C 0.076 174.873 174.900 -0.171 0.000 0.982 62 G CA -0.072 45.056 45.100 0.046 0.000 0.650 62 G HN 0.372 nan 8.290 nan 0.000 0.527 63 K N 0.961 121.259 120.400 -0.169 0.000 2.227 63 K HA 0.525 4.845 4.320 -0.000 0.000 0.280 63 K C 0.620 177.059 176.600 -0.267 0.000 1.041 63 K CA -0.499 55.659 56.287 -0.216 0.000 0.905 63 K CB 0.348 32.762 32.500 -0.143 0.000 1.068 63 K HN 0.630 nan 8.250 nan 0.000 0.470 64 H N 0.587 119.486 119.070 -0.285 0.000 2.559 64 H HA 0.293 4.849 4.556 -0.000 0.000 0.343 64 H C -0.753 174.504 175.328 -0.118 0.000 1.209 64 H CA -0.918 54.967 56.048 -0.272 0.000 1.287 64 H CB 0.574 30.124 29.762 -0.355 0.000 1.650 64 H HN 0.446 nan 8.280 nan 0.000 0.567 65 E N 0.804 121.085 120.200 0.135 0.000 2.452 65 E HA -0.092 4.258 4.350 -0.000 0.000 0.261 65 E C 0.045 176.724 176.600 0.132 0.000 0.987 65 E CA 0.051 56.532 56.400 0.134 0.000 0.926 65 E CB 0.605 30.403 29.700 0.164 0.000 0.934 65 E HN 0.571 nan 8.360 nan 0.000 0.452 66 E N 1.524 121.748 120.200 0.040 0.000 2.414 66 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 66 E C 0.679 177.321 176.600 0.070 0.000 1.000 66 E CA 0.858 57.273 56.400 0.024 0.000 0.914 66 E CB 0.562 30.260 29.700 -0.003 0.000 0.948 66 E HN 0.765 nan 8.360 nan 0.000 0.444 67 G N 4.049 112.898 108.800 0.083 0.000 2.179 67 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 67 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 67 G C -0.050 174.896 174.900 0.077 0.000 0.977 67 G CA 0.630 45.773 45.100 0.071 0.000 0.641 67 G HN 0.503 nan 8.290 nan 0.000 0.533 68 K N -0.041 120.423 120.400 0.106 0.000 2.397 68 K HA 0.619 4.939 4.320 -0.000 0.000 0.253 68 K C -0.656 175.883 176.600 -0.103 0.000 0.932 68 K CA -1.029 55.281 56.287 0.038 0.000 0.795 68 K CB 1.881 34.412 32.500 0.051 0.000 1.159 68 K HN -0.028 nan 8.250 nan 0.000 0.424 69 L N 4.972 126.108 121.223 -0.145 0.000 2.265 69 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 69 L C -1.989 174.728 176.870 -0.254 0.000 1.033 69 L CA -2.104 52.575 54.840 -0.268 0.000 0.814 69 L CB 0.610 42.595 42.059 -0.122 0.000 1.203 69 L HN 0.454 nan 8.230 nan 0.000 0.423 70 P HA 0.091 nan 4.420 nan 0.000 0.276 70 P C -0.024 177.229 177.300 -0.077 0.000 1.261 70 P CA -0.451 62.500 63.100 -0.248 0.000 0.800 70 P CB 0.997 32.438 31.700 -0.433 0.000 1.066 71 S N 0.383 116.084 115.700 0.002 0.000 2.561 71 S HA -0.054 4.416 4.470 -0.000 0.000 0.294 71 S C 1.587 176.303 174.600 0.193 0.000 1.294 71 S CA 0.395 58.640 58.200 0.076 0.000 1.055 71 S CB -0.454 62.781 63.200 0.058 0.000 0.819 71 S HN 0.512 nan 8.310 nan 0.000 0.503 72 S N 2.683 118.481 115.700 0.164 0.000 2.507 72 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 72 S C 0.819 175.499 174.600 0.133 0.000 0.988 72 S CA 0.899 59.229 58.200 0.217 0.000 0.944 72 S CB -0.375 62.972 63.200 0.246 0.000 0.762 72 S HN 0.866 nan 8.310 nan 0.000 0.526 73 E N 0.855 121.069 120.200 0.023 0.000 2.499 73 E HA 0.077 4.427 4.350 -0.000 0.000 0.199 73 E C 1.192 177.494 176.600 -0.498 0.000 1.016 73 E CA -0.218 55.968 56.400 -0.355 0.000 0.933 73 E CB -0.121 29.393 29.700 -0.311 0.000 1.050 73 E HN 0.855 nan 8.360 nan 0.000 0.462 74 W N 1.348 122.528 121.300 -0.201 0.000 2.342 74 W HA -0.144 4.516 4.660 -0.000 0.000 0.297 74 W C 1.360 177.844 176.519 -0.057 0.000 1.213 74 W CA 0.375 57.655 57.345 -0.108 0.000 1.251 74 W CB -0.778 28.622 29.460 -0.100 0.000 1.136 74 W HN 0.024 nan 8.180 nan 0.000 0.526 75 R N 1.026 120.827 120.500 -1.165 0.000 2.119 75 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 75 R C 2.324 178.424 176.300 -0.334 0.000 1.146 75 R CA 2.797 58.294 56.100 -1.005 0.000 0.962 75 R CB -0.889 28.781 30.300 -1.049 0.000 0.863 75 R HN 0.401 nan 8.270 nan 0.000 0.442 76 F N -1.864 117.953 119.950 -0.221 0.000 2.661 76 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 76 F C 1.645 177.340 175.800 -0.174 0.000 1.137 76 F CA 0.456 58.336 58.000 -0.200 0.000 1.454 76 F CB -0.875 37.969 39.000 -0.259 0.000 1.103 76 F HN -0.003 nan 8.300 nan 0.000 0.577 77 H N 0.122 119.323 119.070 0.219 0.000 2.395 77 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 77 H C 2.097 177.491 175.328 0.110 0.000 1.070 77 H CA 1.901 58.037 56.048 0.147 0.000 1.356 77 H CB -0.105 29.799 29.762 0.237 0.000 1.401 77 H HN 0.411 nan 8.280 nan 0.000 0.524 78 M N 0.463 120.264 119.600 0.336 0.000 2.200 78 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 78 M C 2.461 178.877 176.300 0.193 0.000 1.066 78 M CA 1.279 56.786 55.300 0.344 0.000 1.127 78 M CB 0.054 32.850 32.600 0.327 0.000 1.379 78 M HN 0.194 nan 8.290 nan 0.000 0.420 79 A N 0.302 123.177 122.820 0.090 0.000 1.898 79 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 79 A C 2.300 179.884 177.584 -0.000 0.000 1.181 79 A CA 1.694 53.753 52.037 0.036 0.000 0.620 79 A CB -1.160 17.844 19.000 0.007 0.000 0.819 79 A HN 0.628 nan 8.150 nan 0.000 0.442 80 A N -1.076 121.699 122.820 -0.075 0.000 1.883 80 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 80 A C 2.071 179.577 177.584 -0.130 0.000 1.186 80 A CA 1.697 53.632 52.037 -0.171 0.000 0.624 80 A CB -0.883 17.921 19.000 -0.326 0.000 0.822 80 A HN 0.561 nan 8.150 nan 0.000 0.444 81 Y N 0.195 120.548 120.300 0.089 0.000 2.224 81 Y HA -0.182 4.367 4.550 -0.000 0.000 0.289 81 Y C 2.642 178.584 175.900 0.070 0.000 1.146 81 Y CA 1.599 59.753 58.100 0.090 0.000 1.182 81 Y CB -0.524 38.006 38.460 0.116 0.000 0.983 81 Y HN 0.457 nan 8.280 nan 0.000 0.524 82 Q N -1.663 118.254 119.800 0.196 0.000 2.331 82 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 82 Q C 2.393 178.441 176.000 0.080 0.000 0.944 82 Q CA 1.062 56.942 55.803 0.128 0.000 0.892 82 Q CB -0.026 28.776 28.738 0.106 0.000 0.983 82 Q HN 0.290 nan 8.270 nan 0.000 0.482 83 S N 0.221 115.954 115.700 0.056 0.000 2.404 83 S HA 0.070 4.539 4.470 -0.000 0.000 0.223 83 S C 0.542 175.165 174.600 0.037 0.000 1.040 83 S CA 0.264 58.483 58.200 0.030 0.000 0.957 83 S CB 0.300 63.501 63.200 0.002 0.000 0.826 83 S HN 0.156 nan 8.310 nan 0.000 0.491 84 R N 1.138 121.666 120.500 0.046 0.000 2.312 84 R HA 0.304 4.644 4.340 -0.000 0.000 0.310 84 R C -2.434 173.926 176.300 0.100 0.000 1.064 84 R CA -1.835 54.299 56.100 0.056 0.000 0.983 84 R CB 1.306 31.627 30.300 0.035 0.000 1.139 84 R HN 0.216 nan 8.270 nan 0.000 0.536 85 P HA -0.219 nan 4.420 nan 0.000 0.218 85 P C 0.690 178.057 177.300 0.110 0.000 1.148 85 P CA 1.239 64.402 63.100 0.104 0.000 0.822 85 P CB 0.217 31.960 31.700 0.073 0.000 0.784 86 D N -0.618 119.838 120.400 0.094 0.000 2.348 86 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 86 D C 0.602 176.973 176.300 0.118 0.000 0.970 86 D CA 0.184 54.239 54.000 0.092 0.000 0.889 86 D CB -0.646 40.197 40.800 0.072 0.000 0.912 86 D HN 0.046 nan 8.370 nan 0.000 0.524 87 A N 0.702 123.612 122.820 0.150 0.000 2.409 87 A HA 0.220 4.540 4.320 -0.000 0.000 0.267 87 A C 0.682 178.450 177.584 0.307 0.000 1.127 87 A CA -0.508 51.644 52.037 0.190 0.000 0.795 87 A CB 0.286 19.372 19.000 0.143 0.000 1.061 87 A HN 0.059 nan 8.150 nan 0.000 0.502 88 N N 0.537 119.400 118.700 0.271 0.000 2.227 88 N HA 0.307 5.047 4.740 -0.000 0.000 0.196 88 N C -0.107 175.608 175.510 0.343 0.000 1.142 88 N CA 0.940 54.152 53.050 0.271 0.000 0.887 88 N CB 0.908 39.490 38.487 0.158 0.000 1.022 88 N HN 0.800 nan 8.380 nan 0.000 0.500 89 A N 0.152 123.186 122.820 0.356 0.000 2.574 89 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 89 A C -1.278 176.454 177.584 0.246 0.000 1.062 89 A CA -0.438 51.797 52.037 0.330 0.000 0.686 89 A CB 1.597 20.725 19.000 0.213 0.000 1.285 89 A HN -0.143 nan 8.150 nan 0.000 0.403 90 V N 1.275 121.345 119.914 0.260 0.000 2.709 90 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 90 V C -0.790 175.440 176.094 0.227 0.000 1.062 90 V CA -0.560 61.822 62.300 0.136 0.000 0.901 90 V CB 1.922 33.739 31.823 -0.011 0.000 1.003 90 V HN 0.784 nan 8.190 nan 0.000 0.425 91 V N 3.700 123.701 119.914 0.145 0.000 2.531 91 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 91 V C -0.994 175.197 176.094 0.161 0.000 1.034 91 V CA -0.552 61.851 62.300 0.172 0.000 0.865 91 V CB 1.822 33.707 31.823 0.103 0.000 0.995 91 V HN 1.012 nan 8.190 nan 0.000 0.424 92 H N 4.761 123.911 119.070 0.133 0.000 2.637 92 H HA 0.809 5.365 4.556 -0.000 0.000 0.363 92 H C -0.549 174.858 175.328 0.132 0.000 1.131 92 H CA -0.548 55.562 56.048 0.103 0.000 1.183 92 H CB 1.770 31.661 29.762 0.216 0.000 1.637 92 H HN 0.828 nan 8.280 nan 0.000 0.531 93 N N 0.859 119.229 118.700 -0.549 0.000 3.020 93 N HA 0.171 4.911 4.740 -0.000 0.000 0.248 93 N C -1.486 173.940 175.510 -0.139 0.000 1.480 93 N CA -0.823 52.001 53.050 -0.376 0.000 0.874 93 N CB 1.022 39.419 38.487 -0.151 0.000 1.433 93 N HN 0.735 nan 8.380 nan 0.000 0.530 94 H N -0.837 118.117 119.070 -0.193 0.000 2.502 94 H HA 0.545 5.101 4.556 -0.000 0.000 0.268 94 H C -0.237 175.052 175.328 -0.065 0.000 1.177 94 H CA -0.847 55.155 56.048 -0.077 0.000 0.961 94 H CB 0.525 30.269 29.762 -0.030 0.000 1.737 94 H HN 0.726 nan 8.280 nan 0.000 0.569 95 A N 1.023 123.863 122.820 0.033 0.000 2.587 95 A HA -0.041 4.278 4.320 -0.000 0.000 0.235 95 A C 1.717 179.285 177.584 -0.027 0.000 1.044 95 A CA 0.257 52.291 52.037 -0.003 0.000 0.754 95 A CB 0.282 19.282 19.000 -0.001 0.000 0.968 95 A HN 0.440 nan 8.150 nan 0.000 0.509 96 V N 3.142 122.998 119.914 -0.097 0.000 2.252 96 V HA -0.315 3.804 4.120 -0.000 0.000 0.249 96 V C 2.089 178.050 176.094 -0.222 0.000 1.056 96 V CA 3.142 65.323 62.300 -0.198 0.000 1.022 96 V CB -1.107 30.534 31.823 -0.303 0.000 0.641 96 V HN 1.079 nan 8.190 nan 0.000 0.445 97 H N -1.337 117.721 119.070 -0.019 0.000 2.321 97 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 97 H C 2.454 177.770 175.328 -0.019 0.000 1.087 97 H CA 2.091 58.124 56.048 -0.023 0.000 1.319 97 H CB -0.659 29.083 29.762 -0.033 0.000 1.379 97 H HN 0.501 nan 8.280 nan 0.000 0.501 98 C N 0.299 119.644 119.300 0.075 0.000 2.413 98 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 98 C C 2.825 177.823 174.990 0.014 0.000 1.236 98 C CA 1.740 60.776 59.018 0.030 0.000 1.735 98 C CB -0.845 26.897 27.740 0.003 0.000 2.031 98 C HN 0.663 nan 8.230 nan 0.000 0.474 99 T N 1.224 115.779 114.554 0.002 0.000 2.720 99 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 99 T C 2.108 176.795 174.700 -0.023 0.000 1.037 99 T CA 1.711 63.806 62.100 -0.008 0.000 1.144 99 T CB -0.502 68.359 68.868 -0.010 0.000 0.864 99 T HN 0.655 nan 8.240 nan 0.000 0.444 100 A N 1.152 123.958 122.820 -0.023 0.000 1.908 100 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 100 A C 2.614 180.185 177.584 -0.023 0.000 1.181 100 A CA 1.573 53.594 52.037 -0.026 0.000 0.627 100 A CB -1.091 17.899 19.000 -0.016 0.000 0.818 100 A HN 0.368 nan 8.150 nan 0.000 0.445 101 V N 0.934 120.855 119.914 0.012 0.000 2.343 101 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 101 V C 2.959 179.048 176.094 -0.010 0.000 1.051 101 V CA 2.353 64.673 62.300 0.034 0.000 1.036 101 V CB -1.089 30.797 31.823 0.106 0.000 0.654 101 V HN 0.827 nan 8.190 nan 0.000 0.451 102 S N -0.068 115.613 115.700 -0.031 0.000 2.419 102 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 102 S C 1.892 176.386 174.600 -0.177 0.000 1.016 102 S CA 1.412 59.571 58.200 -0.069 0.000 0.974 102 S CB -0.639 62.539 63.200 -0.037 0.000 0.786 102 S HN 0.565 nan 8.310 nan 0.000 0.492 103 I N 0.912 121.367 120.570 -0.192 0.000 2.546 103 I HA -0.002 4.168 4.170 -0.000 0.000 0.255 103 I C 1.862 177.819 176.117 -0.266 0.000 1.163 103 I CA 0.885 61.978 61.300 -0.345 0.000 1.457 103 I CB -0.179 37.730 38.000 -0.152 0.000 1.092 103 I HN 0.304 nan 8.210 nan 0.000 0.434 104 L N 0.103 121.245 121.223 -0.136 0.000 2.554 104 L HA 0.042 4.382 4.340 -0.000 0.000 0.226 104 L C 0.544 177.372 176.870 -0.069 0.000 1.137 104 L CA 0.039 54.831 54.840 -0.080 0.000 0.863 104 L CB -0.619 41.412 42.059 -0.046 0.000 0.985 104 L HN 0.348 nan 8.230 nan 0.000 0.451 105 N N 1.713 120.354 118.700 -0.097 0.000 2.688 105 N HA -0.222 4.518 4.740 -0.000 0.000 0.258 105 N C -0.303 175.194 175.510 -0.021 0.000 1.016 105 N CA 0.571 53.581 53.050 -0.067 0.000 0.747 105 N CB -0.438 38.011 38.487 -0.063 0.000 0.895 105 N HN 0.349 nan 8.380 nan 0.000 0.543 106 R N -0.168 120.337 120.500 0.008 0.000 2.803 106 R HA 0.575 4.914 4.340 -0.000 0.000 0.276 106 R C -0.031 176.287 176.300 0.028 0.000 0.978 106 R CA -0.436 55.692 56.100 0.046 0.000 0.939 106 R CB 1.455 31.841 30.300 0.142 0.000 1.179 106 R HN 0.407 nan 8.270 nan 0.000 0.472 107 S N 1.536 117.232 115.700 -0.007 0.000 2.652 107 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 107 S C 0.354 174.869 174.600 -0.141 0.000 1.243 107 S CA -0.762 57.403 58.200 -0.059 0.000 0.999 107 S CB 0.767 63.928 63.200 -0.065 0.000 0.973 107 S HN 0.430 nan 8.310 nan 0.000 0.544 108 I N 3.151 123.599 120.570 -0.203 0.000 2.304 108 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 108 I C -1.927 173.975 176.117 -0.359 0.000 1.018 108 I CA -2.236 58.813 61.300 -0.418 0.000 1.260 108 I CB 1.243 39.074 38.000 -0.282 0.000 1.390 108 I HN 0.514 nan 8.210 nan 0.000 0.475 109 P HA 0.168 nan 4.420 nan 0.000 0.282 109 P C -0.554 176.630 177.300 -0.193 0.000 1.287 109 P CA -0.657 62.292 63.100 -0.252 0.000 0.792 109 P CB 0.880 32.456 31.700 -0.207 0.000 1.163 110 A N 1.183 123.940 122.820 -0.104 0.000 3.030 110 A HA 0.168 4.488 4.320 -0.000 0.000 0.273 110 A C 1.366 178.931 177.584 -0.031 0.000 1.841 110 A CA -0.332 51.672 52.037 -0.056 0.000 1.479 110 A CB -1.893 17.087 19.000 -0.033 0.000 1.048 110 A HN 0.528 nan 8.150 nan 0.000 0.612 111 I N -2.409 118.144 120.570 -0.028 0.000 3.603 111 I HA 0.296 4.466 4.170 -0.000 0.000 0.297 111 I C 0.603 176.774 176.117 0.089 0.000 1.269 111 I CA 0.181 61.497 61.300 0.026 0.000 1.361 111 I CB -0.201 37.822 38.000 0.038 0.000 1.063 111 I HN 0.552 nan 8.210 nan 0.000 0.448 112 H N -0.074 118.976 119.070 -0.033 0.000 2.996 112 H HA 0.256 4.811 4.556 -0.000 0.000 0.368 112 H C 0.190 175.498 175.328 -0.034 0.000 1.185 112 H CA -0.900 55.127 56.048 -0.035 0.000 1.160 112 H CB 1.192 30.892 29.762 -0.104 0.000 1.820 112 H HN 0.114 nan 8.280 nan 0.000 0.547 113 Y N 1.999 122.113 120.300 -0.309 0.000 2.421 113 Y HA -0.023 4.526 4.550 -0.000 0.000 0.292 113 Y C 1.190 177.170 175.900 0.133 0.000 1.136 113 Y CA 0.626 58.664 58.100 -0.104 0.000 1.255 113 Y CB -0.260 38.094 38.460 -0.176 0.000 0.991 113 Y HN 0.434 nan 8.280 nan 0.000 0.552 114 M N 0.738 120.207 119.600 -0.219 0.000 2.630 114 M HA -0.047 4.433 4.480 -0.000 0.000 0.254 114 M C 2.002 178.377 176.300 0.125 0.000 1.092 114 M CA 0.609 55.927 55.300 0.030 0.000 1.087 114 M CB -1.014 31.572 32.600 -0.025 0.000 1.453 114 M HN 0.605 nan 8.290 nan 0.000 0.509 115 I N 0.514 121.133 120.570 0.082 0.000 2.700 115 I HA -0.226 3.944 4.170 -0.000 0.000 0.261 115 I C 2.065 178.240 176.117 0.098 0.000 1.219 115 I CA 0.805 62.132 61.300 0.045 0.000 1.463 115 I CB 0.034 38.037 38.000 0.005 0.000 1.092 115 I HN 0.207 nan 8.210 nan 0.000 0.452 116 A N 0.350 123.278 122.820 0.179 0.000 2.119 116 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 116 A C 2.407 180.197 177.584 0.344 0.000 1.153 116 A CA 1.153 53.322 52.037 0.220 0.000 0.692 116 A CB -0.682 18.393 19.000 0.125 0.000 0.799 116 A HN 0.520 nan 8.150 nan 0.000 0.458 117 A N -0.244 122.798 122.820 0.369 0.000 2.019 117 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 117 A C 2.168 179.877 177.584 0.208 0.000 1.164 117 A CA 1.636 53.862 52.037 0.316 0.000 0.644 117 A CB -0.546 18.679 19.000 0.376 0.000 0.805 117 A HN 1.017 nan 8.150 nan 0.000 0.449 118 A N -2.264 120.634 122.820 0.129 0.000 2.251 118 A HA 0.441 4.761 4.320 -0.000 0.000 0.209 118 A C 1.661 179.288 177.584 0.071 0.000 1.187 118 A CA 1.170 53.250 52.037 0.072 0.000 0.823 118 A CB -0.549 18.459 19.000 0.015 0.000 0.846 118 A HN 1.747 nan 8.150 nan 0.000 0.486 119 G N -3.132 105.728 108.800 0.101 0.000 2.201 119 G HA2 0.208 4.168 3.960 -0.000 0.000 0.212 119 G HA3 0.208 4.168 3.960 -0.000 0.000 0.212 119 G C 0.702 175.637 174.900 0.059 0.000 0.994 119 G CA 0.249 45.400 45.100 0.084 0.000 0.644 119 G HN 1.713 nan 8.290 nan 0.000 0.508 120 G N -0.037 108.791 108.800 0.047 0.000 2.694 120 G HA2 0.534 4.494 3.960 -0.000 0.000 0.246 120 G HA3 0.534 4.494 3.960 -0.000 0.000 0.246 120 G C 0.040 174.947 174.900 0.011 0.000 1.205 120 G CA 0.632 45.745 45.100 0.023 0.000 0.891 120 G HN 0.918 nan 8.290 nan 0.000 0.515 121 N N -0.185 118.511 118.700 -0.007 0.000 2.273 121 N HA 0.273 5.012 4.740 -0.000 0.000 0.231 121 N C 0.083 175.570 175.510 -0.038 0.000 1.134 121 N CA 0.546 53.584 53.050 -0.019 0.000 0.856 121 N CB 0.450 38.923 38.487 -0.023 0.000 1.068 121 N HN 0.941 nan 8.380 nan 0.000 0.510 122 S N -0.802 114.875 115.700 -0.040 0.000 2.615 122 S HA 0.505 4.975 4.470 -0.000 0.000 0.268 122 S C -1.573 172.990 174.600 -0.062 0.000 1.146 122 S CA -1.041 57.119 58.200 -0.067 0.000 0.818 122 S CB 1.001 64.160 63.200 -0.068 0.000 1.111 122 S HN -0.028 nan 8.310 nan 0.000 0.465 123 I N 2.645 123.164 120.570 -0.085 0.000 2.382 123 I HA 0.474 4.643 4.170 -0.000 0.000 0.285 123 I C -2.301 173.770 176.117 -0.076 0.000 1.007 123 I CA -2.116 59.137 61.300 -0.077 0.000 1.142 123 I CB 1.239 39.186 38.000 -0.089 0.000 1.289 123 I HN 0.549 nan 8.210 nan 0.000 0.453 124 P HA 0.126 nan 4.420 nan 0.000 0.275 124 P C -0.648 176.614 177.300 -0.063 0.000 1.266 124 P CA -0.328 62.736 63.100 -0.061 0.000 0.793 124 P CB 1.856 33.523 31.700 -0.055 0.000 1.074 125 C N 1.150 120.415 119.300 -0.059 0.000 2.346 125 C HA 0.726 5.186 4.460 -0.000 0.000 0.326 125 C C 0.137 175.085 174.990 -0.070 0.000 1.224 125 C CA -0.269 58.713 59.018 -0.059 0.000 1.408 125 C CB -0.442 27.270 27.740 -0.046 0.000 2.089 125 C HN 0.674 nan 8.230 nan 0.000 0.456 126 A N 7.596 130.367 122.820 -0.081 0.000 2.363 126 A HA 0.699 5.018 4.320 -0.000 0.000 0.270 126 A C -2.495 175.017 177.584 -0.119 0.000 1.121 126 A CA -0.989 50.986 52.037 -0.104 0.000 0.800 126 A CB 0.102 19.053 19.000 -0.081 0.000 1.052 126 A HN 0.756 nan 8.150 nan 0.000 0.493 127 P HA 0.010 nan 4.420 nan 0.000 0.268 127 P C -0.612 176.653 177.300 -0.060 0.000 1.208 127 P CA 0.332 63.306 63.100 -0.211 0.000 0.777 127 P CB 0.183 31.616 31.700 -0.446 0.000 0.875 128 Y N 2.159 122.470 120.300 0.020 0.000 2.411 128 Y HA 0.420 4.970 4.550 -0.000 0.000 0.333 128 Y C -0.192 175.822 175.900 0.189 0.000 1.186 128 Y CA 0.146 58.329 58.100 0.138 0.000 1.381 128 Y CB 0.222 38.795 38.460 0.188 0.000 1.273 128 Y HN 0.510 nan 8.280 nan 0.000 0.546 129 A N 3.380 125.732 122.820 -0.779 0.000 2.604 129 A HA 0.479 4.799 4.320 -0.000 0.000 0.295 129 A C -0.656 176.493 177.584 -0.725 0.000 1.067 129 A CA -0.788 50.960 52.037 -0.482 0.000 0.683 129 A CB 0.567 19.493 19.000 -0.124 0.000 1.281 129 A HN 0.669 nan 8.150 nan 0.000 0.407 130 T N 2.343 116.685 114.554 -0.352 0.000 2.933 130 T HA 0.359 4.709 4.350 -0.000 0.000 0.306 130 T C 0.398 175.030 174.700 -0.113 0.000 1.045 130 T CA 0.800 62.810 62.100 -0.149 0.000 1.143 130 T CB -0.630 68.168 68.868 -0.115 0.000 1.003 130 T HN 0.975 nan 8.240 nan 0.000 0.540 131 F N 0.534 120.477 119.950 -0.011 0.000 2.595 131 F HA 0.433 4.960 4.527 -0.000 0.000 0.359 131 F C 1.264 177.041 175.800 -0.039 0.000 1.147 131 F CA -0.500 57.535 58.000 0.060 0.000 1.341 131 F CB -0.453 38.630 39.000 0.138 0.000 1.104 131 F HN 0.780 nan 8.300 nan 0.000 0.603 132 G N 1.213 109.934 108.800 -0.131 0.000 2.184 132 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 132 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 132 G C 0.181 174.881 174.900 -0.333 0.000 0.975 132 G CA 0.427 45.334 45.100 -0.321 0.000 0.642 132 G HN 1.359 nan 8.290 nan 0.000 0.536 133 T N -3.139 111.257 114.554 -0.263 0.000 2.934 133 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 133 T C 1.116 175.695 174.700 -0.201 0.000 1.005 133 T CA -0.180 61.785 62.100 -0.226 0.000 1.041 133 T CB 2.065 70.815 68.868 -0.197 0.000 1.042 133 T HN 0.034 nan 8.240 nan 0.000 0.505 134 R N 0.176 120.568 120.500 -0.180 0.000 2.115 134 R HA 0.030 4.370 4.340 -0.000 0.000 0.230 134 R C 2.328 178.522 176.300 -0.178 0.000 1.111 134 R CA 1.408 57.411 56.100 -0.163 0.000 0.976 134 R CB -0.607 29.618 30.300 -0.126 0.000 0.870 134 R HN 0.911 nan 8.270 nan 0.000 0.445 135 E N -0.148 119.933 120.200 -0.199 0.000 2.106 135 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 135 E C 1.755 178.108 176.600 -0.413 0.000 0.984 135 E CA 0.785 57.005 56.400 -0.299 0.000 0.806 135 E CB -0.034 29.521 29.700 -0.242 0.000 0.750 135 E HN 0.295 nan 8.360 nan 0.000 0.458 136 L N 0.472 121.554 121.223 -0.236 0.000 2.017 136 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 136 L C 2.428 179.241 176.870 -0.095 0.000 1.073 136 L CA 1.229 55.995 54.840 -0.123 0.000 0.745 136 L CB -0.302 41.739 42.059 -0.029 0.000 0.894 136 L HN 0.147 nan 8.230 nan 0.000 0.432 137 S N -0.161 115.483 115.700 -0.092 0.000 2.374 137 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 137 S C 1.660 176.210 174.600 -0.084 0.000 1.037 137 S CA 1.700 59.863 58.200 -0.061 0.000 1.024 137 S CB -0.193 62.951 63.200 -0.093 0.000 0.861 137 S HN 0.481 nan 8.310 nan 0.000 0.456 138 E N 0.036 120.147 120.200 -0.148 0.000 2.051 138 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 138 E C 1.907 178.477 176.600 -0.049 0.000 0.991 138 E CA 1.229 57.554 56.400 -0.126 0.000 0.799 138 E CB -0.223 29.362 29.700 -0.192 0.000 0.748 138 E HN 0.688 nan 8.360 nan 0.000 0.449 139 H N -0.431 118.605 119.070 -0.057 0.000 2.387 139 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 139 H C 2.210 177.487 175.328 -0.086 0.000 1.099 139 H CA 1.012 57.022 56.048 -0.063 0.000 1.315 139 H CB 0.168 29.890 29.762 -0.066 0.000 1.380 139 H HN -0.006 nan 8.280 nan 0.000 0.513 140 V N 0.833 120.752 119.914 0.008 0.000 2.307 140 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 140 V C 2.659 178.709 176.094 -0.074 0.000 1.045 140 V CA 1.589 63.832 62.300 -0.094 0.000 1.024 140 V CB -0.837 30.877 31.823 -0.183 0.000 0.651 140 V HN 0.554 nan 8.190 nan 0.000 0.449 141 A N -0.193 122.598 122.820 -0.048 0.000 1.908 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 141 A C 2.164 179.736 177.584 -0.021 0.000 1.181 141 A CA 2.235 54.251 52.037 -0.034 0.000 0.627 141 A CB -0.592 18.395 19.000 -0.022 0.000 0.818 141 A HN 0.474 nan 8.150 nan 0.000 0.445 142 L N -0.612 120.608 121.223 -0.006 0.000 2.093 142 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 142 L C 2.539 179.403 176.870 -0.011 0.000 1.085 142 L CA 2.061 56.902 54.840 0.003 0.000 0.755 142 L CB -0.568 41.507 42.059 0.027 0.000 0.904 142 L HN 0.304 nan 8.230 nan 0.000 0.435 143 A N -0.838 121.968 122.820 -0.024 0.000 1.970 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 143 A C 2.090 179.648 177.584 -0.044 0.000 1.170 143 A CA 1.283 53.296 52.037 -0.040 0.000 0.645 143 A CB -0.657 18.307 19.000 -0.060 0.000 0.816 143 A HN 0.468 nan 8.150 nan 0.000 0.447 144 L N -0.849 120.344 121.223 -0.050 0.000 2.554 144 L HA 0.002 4.342 4.340 -0.000 0.000 0.226 144 L C 2.099 178.955 176.870 -0.023 0.000 1.137 144 L CA 0.290 55.102 54.840 -0.047 0.000 0.863 144 L CB -0.259 41.759 42.059 -0.067 0.000 0.985 144 L HN 0.336 nan 8.230 nan 0.000 0.451 145 K N 1.375 121.766 120.400 -0.015 0.000 2.063 145 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 145 K C 1.050 177.651 176.600 0.002 0.000 1.048 145 K CA 1.742 58.027 56.287 -0.003 0.000 0.928 145 K CB -0.074 32.426 32.500 -0.000 0.000 0.713 145 K HN 0.457 nan 8.250 nan 0.000 0.442 146 N N -0.287 118.412 118.700 -0.002 0.000 2.238 146 N HA 0.052 4.792 4.740 -0.000 0.000 0.235 146 N C -0.416 175.097 175.510 0.005 0.000 1.209 146 N CA -0.171 52.882 53.050 0.005 0.000 0.879 146 N CB 0.638 39.127 38.487 0.003 0.000 1.136 146 N HN -0.129 nan 8.380 nan 0.000 0.517 147 R N -0.034 120.465 120.500 -0.002 0.000 2.707 147 R HA 0.349 4.689 4.340 -0.000 0.000 0.272 147 R C -0.017 176.279 176.300 -0.006 0.000 1.011 147 R CA -0.455 55.643 56.100 -0.003 0.000 0.893 147 R CB 1.564 31.852 30.300 -0.020 0.000 1.233 147 R HN 0.023 nan 8.270 nan 0.000 0.464 148 K N 0.223 120.624 120.400 0.003 0.000 2.367 148 K HA 0.343 4.663 4.320 -0.000 0.000 0.194 148 K C 0.255 176.840 176.600 -0.026 0.000 1.027 148 K CA 0.369 56.657 56.287 0.002 0.000 1.075 148 K CB 0.962 33.483 32.500 0.036 0.000 0.845 148 K HN 0.536 nan 8.250 nan 0.000 0.529 149 A N 0.559 123.354 122.820 -0.041 0.000 2.515 149 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 149 A C -1.031 176.506 177.584 -0.078 0.000 1.059 149 A CA -0.542 51.455 52.037 -0.067 0.000 0.698 149 A CB 2.084 21.044 19.000 -0.067 0.000 1.289 149 A HN -0.063 nan 8.150 nan 0.000 0.404 150 T N 1.154 115.647 114.554 -0.100 0.000 2.923 150 T HA 0.586 4.936 4.350 -0.000 0.000 0.311 150 T C -1.001 173.635 174.700 -0.107 0.000 1.183 150 T CA -0.461 61.578 62.100 -0.102 0.000 1.020 150 T CB 0.631 69.431 68.868 -0.115 0.000 1.165 150 T HN 0.608 nan 8.240 nan 0.000 0.482 151 L N 3.025 124.196 121.223 -0.086 0.000 2.421 151 L HA 0.624 4.964 4.340 -0.000 0.000 0.263 151 L C -0.856 175.962 176.870 -0.087 0.000 1.122 151 L CA -1.005 53.792 54.840 -0.071 0.000 0.804 151 L CB 0.809 42.840 42.059 -0.047 0.000 1.150 151 L HN 0.448 nan 8.230 nan 0.000 0.457 152 L N 1.461 122.642 121.223 -0.071 0.000 2.372 152 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 152 L C -0.032 176.867 176.870 0.048 0.000 0.988 152 L CA -0.014 54.786 54.840 -0.068 0.000 0.833 152 L CB 1.536 43.467 42.059 -0.213 0.000 1.236 152 L HN 0.494 nan 8.230 nan 0.000 0.410 153 Q N 3.619 123.461 119.800 0.069 0.000 2.308 153 Q HA -0.086 4.254 4.340 -0.000 0.000 0.313 153 Q C -0.127 176.038 176.000 0.276 0.000 1.075 153 Q CA 0.572 56.430 55.803 0.092 0.000 0.995 153 Q CB 0.097 28.896 28.738 0.102 0.000 1.107 153 Q HN 0.596 nan 8.270 nan 0.000 0.380 154 H N 1.338 120.490 119.070 0.136 0.000 2.820 154 H HA -0.248 4.308 4.556 -0.000 0.000 0.295 154 H C -0.089 175.337 175.328 0.163 0.000 1.187 154 H CA 1.625 57.726 56.048 0.089 0.000 1.144 154 H CB -1.442 28.296 29.762 -0.039 0.000 1.354 154 H HN 0.949 nan 8.280 nan 0.000 0.395 155 H N -2.114 117.012 119.070 0.093 0.000 1.762 155 H HA 0.424 4.980 4.556 -0.000 0.000 0.147 155 H C 1.397 176.623 175.328 -0.170 0.000 1.063 155 H CA 0.549 56.584 56.048 -0.022 0.000 1.081 155 H CB 1.377 31.191 29.762 0.087 0.000 0.814 155 H HN 0.385 nan 8.280 nan 0.000 0.296 156 G N 1.014 109.916 108.800 0.170 0.000 2.591 156 G HA2 0.184 4.144 3.960 -0.000 0.000 0.104 156 G HA3 0.184 4.144 3.960 -0.000 0.000 0.104 156 G C -2.111 172.808 174.900 0.032 0.000 1.097 156 G CA -0.029 45.128 45.100 0.095 0.000 1.076 156 G HN 0.281 nan 8.290 nan 0.000 0.485 157 L N 0.475 121.715 121.223 0.029 0.000 2.434 157 L HA 0.845 5.185 4.340 -0.000 0.000 0.260 157 L C -1.493 175.401 176.870 0.039 0.000 0.983 157 L CA -0.783 54.047 54.840 -0.016 0.000 0.820 157 L CB 1.627 43.664 42.059 -0.036 0.000 1.361 157 L HN 0.645 nan 8.230 nan 0.000 0.410 158 I N 3.548 124.073 120.570 -0.075 0.000 2.447 158 I HA 0.669 4.839 4.170 -0.000 0.000 0.287 158 I C -0.311 175.738 176.117 -0.114 0.000 1.023 158 I CA -0.494 60.727 61.300 -0.132 0.000 1.083 158 I CB 1.944 39.719 38.000 -0.376 0.000 1.245 158 I HN 0.752 nan 8.210 nan 0.000 0.434 159 A N 5.485 128.263 122.820 -0.070 0.000 2.393 159 A HA 0.846 5.166 4.320 -0.000 0.000 0.306 159 A C -1.027 176.541 177.584 -0.026 0.000 1.050 159 A CA -0.424 51.584 52.037 -0.049 0.000 0.724 159 A CB 1.368 20.348 19.000 -0.033 0.000 1.248 159 A HN 0.771 nan 8.150 nan 0.000 0.424 160 C N 1.107 120.396 119.300 -0.018 0.000 2.707 160 C HA 0.989 5.449 4.460 -0.000 0.000 0.313 160 C C -0.071 174.954 174.990 0.058 0.000 1.209 160 C CA -0.566 58.457 59.018 0.008 0.000 1.635 160 C CB 1.703 29.420 27.740 -0.038 0.000 2.206 160 C HN 0.983 nan 8.230 nan 0.000 0.485 161 E N -0.207 120.049 120.200 0.093 0.000 2.425 161 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 161 E C 0.436 177.109 176.600 0.121 0.000 1.061 161 E CA -0.434 56.032 56.400 0.110 0.000 0.877 161 E CB 1.435 31.213 29.700 0.131 0.000 1.590 161 E HN 0.471 nan 8.360 nan 0.000 0.462 162 V N -0.914 119.064 119.914 0.106 0.000 3.217 162 V HA 0.110 4.229 4.120 -0.000 0.000 0.264 162 V C 0.303 176.458 176.094 0.103 0.000 1.135 162 V CA 1.415 63.776 62.300 0.100 0.000 1.142 162 V CB -1.061 30.806 31.823 0.074 0.000 0.754 162 V HN 0.571 nan 8.190 nan 0.000 0.484 163 N N -2.145 116.619 118.700 0.106 0.000 3.046 163 N HA 0.336 5.076 4.740 -0.000 0.000 0.243 163 N C -0.094 175.484 175.510 0.113 0.000 1.452 163 N CA -0.572 52.540 53.050 0.103 0.000 0.882 163 N CB 0.869 39.401 38.487 0.075 0.000 1.425 163 N HN -0.071 nan 8.380 nan 0.000 0.517 164 L N -0.348 120.940 121.223 0.108 0.000 2.083 164 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 164 L C 2.244 179.178 176.870 0.107 0.000 1.083 164 L CA 1.486 56.392 54.840 0.110 0.000 0.752 164 L CB -0.333 41.783 42.059 0.095 0.000 0.899 164 L HN 0.740 nan 8.230 nan 0.000 0.433 165 E N 0.026 120.283 120.200 0.095 0.000 2.051 165 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 165 E C 2.112 178.805 176.600 0.155 0.000 0.991 165 E CA 1.018 57.478 56.400 0.100 0.000 0.799 165 E CB 0.259 29.998 29.700 0.065 0.000 0.748 165 E HN 0.236 nan 8.360 nan 0.000 0.449 166 K N 0.044 120.531 120.400 0.145 0.000 2.103 166 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 166 K C 1.904 178.669 176.600 0.275 0.000 1.052 166 K CA 0.963 57.378 56.287 0.213 0.000 0.945 166 K CB -0.423 32.154 32.500 0.130 0.000 0.722 166 K HN 0.120 nan 8.250 nan 0.000 0.443 167 A N 1.926 124.855 122.820 0.182 0.000 1.902 167 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 167 A C 2.146 179.806 177.584 0.126 0.000 1.181 167 A CA 1.046 53.169 52.037 0.145 0.000 0.623 167 A CB -0.550 18.525 19.000 0.124 0.000 0.818 167 A HN 0.218 nan 8.150 nan 0.000 0.443 168 L N -1.589 119.715 121.223 0.135 0.000 2.046 168 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 168 L C 2.339 179.276 176.870 0.111 0.000 1.077 168 L CA 2.529 57.429 54.840 0.101 0.000 0.747 168 L CB -0.744 41.370 42.059 0.091 0.000 0.896 168 L HN 0.762 nan 8.230 nan 0.000 0.432 169 W N 0.649 121.975 121.300 0.044 0.000 2.358 169 W HA -0.251 4.409 4.660 -0.000 0.000 0.303 169 W C 2.441 178.997 176.519 0.062 0.000 1.208 169 W CA 1.712 59.094 57.345 0.061 0.000 1.274 169 W CB -0.395 29.084 29.460 0.031 0.000 1.138 169 W HN 0.087 nan 8.180 nan 0.000 0.515 170 L N 0.692 121.834 121.223 -0.135 0.000 2.017 170 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 170 L C 2.593 179.258 176.870 -0.342 0.000 1.073 170 L CA 1.962 56.579 54.840 -0.373 0.000 0.745 170 L CB -1.147 40.907 42.059 -0.009 0.000 0.894 170 L HN 0.148 nan 8.230 nan 0.000 0.432 171 A N -0.859 121.866 122.820 -0.157 0.000 1.917 171 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 171 A C 2.043 179.544 177.584 -0.139 0.000 1.182 171 A CA 2.160 54.130 52.037 -0.112 0.000 0.633 171 A CB -0.957 18.022 19.000 -0.035 0.000 0.819 171 A HN 0.678 nan 8.150 nan 0.000 0.448 172 H N -0.444 118.469 119.070 -0.261 0.000 2.357 172 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 172 H C 1.951 177.076 175.328 -0.338 0.000 1.082 172 H CA 1.993 57.888 56.048 -0.256 0.000 1.342 172 H CB -0.131 29.490 29.762 -0.235 0.000 1.389 172 H HN 0.487 nan 8.280 nan 0.000 0.511 173 E N -0.098 119.697 120.200 -0.675 0.000 2.150 173 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 173 E C 2.207 178.534 176.600 -0.456 0.000 0.985 173 E CA 1.200 57.181 56.400 -0.699 0.000 0.814 173 E CB -0.351 28.770 29.700 -0.965 0.000 0.752 173 E HN 0.371 nan 8.360 nan 0.000 0.466 174 V N 0.635 120.339 119.914 -0.349 0.000 2.548 174 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 174 V C 2.280 178.263 176.094 -0.185 0.000 1.055 174 V CA 1.768 63.932 62.300 -0.226 0.000 1.065 174 V CB -0.517 31.208 31.823 -0.163 0.000 0.681 174 V HN 0.270 nan 8.190 nan 0.000 0.462 175 E N 0.799 120.880 120.200 -0.198 0.000 2.077 175 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 175 E C 2.049 178.542 176.600 -0.178 0.000 0.989 175 E CA 1.632 57.959 56.400 -0.122 0.000 0.800 175 E CB -0.398 29.254 29.700 -0.081 0.000 0.746 175 E HN 0.321 nan 8.360 nan 0.000 0.452 176 V N 0.800 120.525 119.914 -0.315 0.000 2.343 176 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 176 V C 2.520 178.460 176.094 -0.256 0.000 1.051 176 V CA 1.785 63.894 62.300 -0.319 0.000 1.036 176 V CB -0.523 31.058 31.823 -0.403 0.000 0.654 176 V HN 0.314 nan 8.190 nan 0.000 0.451 177 L N -0.065 121.013 121.223 -0.241 0.000 2.083 177 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 177 L C 2.720 179.537 176.870 -0.088 0.000 1.083 177 L CA 1.555 56.290 54.840 -0.175 0.000 0.752 177 L CB -0.763 41.196 42.059 -0.167 0.000 0.899 177 L HN 0.376 nan 8.230 nan 0.000 0.433 178 A N -0.490 122.286 122.820 -0.072 0.000 1.877 178 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 178 A C 2.264 179.848 177.584 0.000 0.000 1.186 178 A CA 1.933 53.981 52.037 0.019 0.000 0.620 178 A CB -0.620 18.404 19.000 0.041 0.000 0.822 178 A HN 0.501 nan 8.150 nan 0.000 0.443 179 Q N -0.416 119.285 119.800 -0.165 0.000 2.124 179 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 179 Q C 1.968 177.849 176.000 -0.199 0.000 0.977 179 Q CA 1.363 56.926 55.803 -0.400 0.000 0.850 179 Q CB -0.240 28.028 28.738 -0.783 0.000 0.901 179 Q HN 0.689 nan 8.270 nan 0.000 0.429 180 L N -0.370 120.775 121.223 -0.129 0.000 2.046 180 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 180 L C 2.434 179.329 176.870 0.042 0.000 1.077 180 L CA 1.232 56.038 54.840 -0.057 0.000 0.747 180 L CB -0.607 41.417 42.059 -0.059 0.000 0.896 180 L HN 0.340 nan 8.230 nan 0.000 0.432 181 Y N 0.693 120.946 120.300 -0.078 0.000 2.200 181 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 181 Y C 2.283 178.160 175.900 -0.038 0.000 1.137 181 Y CA 1.258 59.330 58.100 -0.048 0.000 1.163 181 Y CB -0.299 38.135 38.460 -0.044 0.000 0.988 181 Y HN -0.004 nan 8.280 nan 0.000 0.518 182 L N -1.201 119.967 121.223 -0.091 0.000 2.056 182 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 182 L C 2.338 179.134 176.870 -0.123 0.000 1.078 182 L CA 1.798 56.544 54.840 -0.157 0.000 0.749 182 L CB -1.007 41.031 42.059 -0.034 0.000 0.901 182 L HN 0.105 nan 8.230 nan 0.000 0.433 183 T N -0.933 113.572 114.554 -0.081 0.000 2.652 183 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 183 T C 1.935 176.599 174.700 -0.059 0.000 1.039 183 T CA 2.155 64.217 62.100 -0.063 0.000 1.153 183 T CB -0.456 68.375 68.868 -0.062 0.000 0.863 183 T HN 0.580 nan 8.240 nan 0.000 0.428 184 T N 0.743 115.266 114.554 -0.051 0.000 2.904 184 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 184 T C 1.918 176.576 174.700 -0.071 0.000 1.059 184 T CA 0.463 62.543 62.100 -0.033 0.000 1.137 184 T CB -0.561 68.318 68.868 0.019 0.000 0.879 184 T HN 0.084 nan 8.240 nan 0.000 0.467 185 L N 1.769 122.897 121.223 -0.158 0.000 2.131 185 L HA 0.260 4.600 4.340 -0.000 0.000 0.210 185 L C 2.811 179.604 176.870 -0.129 0.000 1.092 185 L CA 1.380 56.096 54.840 -0.207 0.000 0.759 185 L CB -1.158 40.649 42.059 -0.419 0.000 0.903 185 L HN 0.415 nan 8.230 nan 0.000 0.435 186 A N -1.181 121.575 122.820 -0.106 0.000 2.067 186 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 186 A C 1.994 179.548 177.584 -0.049 0.000 1.158 186 A CA 1.362 53.357 52.037 -0.071 0.000 0.661 186 A CB -0.459 18.506 19.000 -0.057 0.000 0.801 186 A HN 0.375 nan 8.150 nan 0.000 0.452 187 I N -1.800 118.743 120.570 -0.045 0.000 2.729 187 I HA 0.085 4.254 4.170 -0.000 0.000 0.256 187 I C 1.036 177.138 176.117 -0.025 0.000 1.115 187 I CA 1.268 62.551 61.300 -0.029 0.000 1.446 187 I CB -1.037 36.951 38.000 -0.021 0.000 1.176 187 I HN 0.231 nan 8.210 nan 0.000 0.446 188 T N 0.782 115.320 114.554 -0.027 0.000 2.912 188 T HA 0.354 4.704 4.350 -0.000 0.000 0.299 188 T C -1.687 173.000 174.700 -0.021 0.000 1.052 188 T CA -0.497 61.593 62.100 -0.018 0.000 0.996 188 T CB 1.782 70.648 68.868 -0.004 0.000 1.070 188 T HN 0.023 nan 8.240 nan 0.000 0.465 189 D N 4.057 124.448 120.400 -0.015 0.000 2.686 189 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 189 D C -1.889 174.414 176.300 0.005 0.000 1.260 189 D CA -0.988 53.006 54.000 -0.011 0.000 0.910 189 D CB 1.899 42.683 40.800 -0.027 0.000 1.323 189 D HN 0.483 nan 8.370 nan 0.000 0.561 190 P HA 0.322 nan 4.420 nan 0.000 0.276 190 P C -0.505 176.828 177.300 0.055 0.000 1.252 190 P CA -0.569 62.559 63.100 0.046 0.000 0.802 190 P CB 0.964 32.695 31.700 0.052 0.000 1.035 191 V N 2.412 122.389 119.914 0.106 0.000 2.530 191 V HA 0.160 4.280 4.120 -0.000 0.000 0.282 191 V C -1.842 174.301 176.094 0.081 0.000 1.048 191 V CA -1.250 61.115 62.300 0.109 0.000 0.997 191 V CB 0.170 32.120 31.823 0.212 0.000 0.987 191 V HN 0.621 nan 8.190 nan 0.000 0.477 192 P HA 0.200 nan 4.420 nan 0.000 0.266 192 P C -0.636 176.684 177.300 0.033 0.000 1.193 192 P CA 0.254 63.375 63.100 0.035 0.000 0.770 192 P CB 0.482 32.199 31.700 0.028 0.000 0.836 193 V N 0.034 119.958 119.914 0.017 0.000 3.160 193 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 193 V C -0.641 175.452 176.094 -0.002 0.000 1.181 193 V CA -1.208 61.095 62.300 0.005 0.000 1.047 193 V CB 1.574 33.392 31.823 -0.009 0.000 1.068 193 V HN 0.209 nan 8.190 nan 0.000 0.441 194 L N 2.600 123.818 121.223 -0.008 0.000 2.375 194 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 194 L C 1.057 177.917 176.870 -0.018 0.000 1.107 194 L CA -0.094 54.737 54.840 -0.014 0.000 0.806 194 L CB 1.704 43.754 42.059 -0.014 0.000 1.146 194 L HN 1.065 nan 8.230 nan 0.000 0.447 195 S N -0.104 115.584 115.700 -0.020 0.000 2.608 195 S HA 0.048 4.518 4.470 -0.000 0.000 0.261 195 S C 0.564 175.150 174.600 -0.023 0.000 1.314 195 S CA -0.672 57.516 58.200 -0.020 0.000 0.992 195 S CB 0.924 64.112 63.200 -0.020 0.000 0.935 195 S HN 0.597 nan 8.310 nan 0.000 0.564 196 D N 1.016 121.403 120.400 -0.021 0.000 2.144 196 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 196 D C 1.861 178.145 176.300 -0.025 0.000 0.984 196 D CA 1.584 55.571 54.000 -0.022 0.000 0.834 196 D CB -0.317 40.472 40.800 -0.018 0.000 0.955 196 D HN 0.792 nan 8.370 nan 0.000 0.465 197 E N 0.379 120.563 120.200 -0.025 0.000 2.072 197 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 197 E C 1.893 178.470 176.600 -0.039 0.000 0.985 197 E CA 0.873 57.256 56.400 -0.029 0.000 0.801 197 E CB 0.004 29.688 29.700 -0.026 0.000 0.750 197 E HN 0.083 nan 8.360 nan 0.000 0.452 198 E N 0.924 121.099 120.200 -0.041 0.000 2.110 198 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 198 E C 1.746 178.306 176.600 -0.066 0.000 0.988 198 E CA 0.893 57.260 56.400 -0.055 0.000 0.804 198 E CB -0.039 29.631 29.700 -0.050 0.000 0.745 198 E HN 0.176 nan 8.360 nan 0.000 0.458 199 I N 0.389 120.928 120.570 -0.051 0.000 2.439 199 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 199 I C 2.206 178.282 176.117 -0.068 0.000 1.139 199 I CA 1.092 62.358 61.300 -0.056 0.000 1.438 199 I CB -1.505 36.475 38.000 -0.033 0.000 1.085 199 I HN 0.140 nan 8.210 nan 0.000 0.427 200 A N 0.822 123.610 122.820 -0.053 0.000 1.902 200 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 200 A C 2.557 180.104 177.584 -0.062 0.000 1.181 200 A CA 1.593 53.602 52.037 -0.046 0.000 0.623 200 A CB -0.879 18.102 19.000 -0.031 0.000 0.818 200 A HN 0.225 nan 8.150 nan 0.000 0.443 201 V N -0.327 119.542 119.914 -0.075 0.000 2.343 201 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 201 V C 2.596 178.601 176.094 -0.148 0.000 1.051 201 V CA 1.978 64.225 62.300 -0.088 0.000 1.036 201 V CB -0.620 31.152 31.823 -0.084 0.000 0.654 201 V HN 0.384 nan 8.190 nan 0.000 0.451 202 V N -0.418 119.365 119.914 -0.218 0.000 2.343 202 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 202 V C 2.305 178.087 176.094 -0.521 0.000 1.051 202 V CA 1.856 63.902 62.300 -0.423 0.000 1.036 202 V CB -0.536 31.034 31.823 -0.422 0.000 0.654 202 V HN 0.429 nan 8.190 nan 0.000 0.451 203 L N -0.249 120.810 121.223 -0.274 0.000 2.012 203 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 203 L C 2.692 179.547 176.870 -0.025 0.000 1.073 203 L CA 2.004 56.774 54.840 -0.118 0.000 0.748 203 L CB -0.438 41.603 42.059 -0.029 0.000 0.891 203 L HN 0.378 nan 8.230 nan 0.000 0.431 204 E N 0.482 120.663 120.200 -0.032 0.000 2.077 204 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 204 E C 2.106 178.746 176.600 0.066 0.000 0.989 204 E CA 1.543 57.955 56.400 0.021 0.000 0.800 204 E CB 0.001 29.704 29.700 0.006 0.000 0.746 204 E HN 0.164 nan 8.360 nan 0.000 0.452 205 K N -1.046 119.365 120.400 0.018 0.000 2.097 205 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 205 K C 1.695 178.484 176.600 0.316 0.000 1.049 205 K CA 1.319 57.678 56.287 0.120 0.000 0.933 205 K CB -0.192 32.285 32.500 -0.039 0.000 0.717 205 K HN 0.118 nan 8.250 nan 0.000 0.442 206 F N 1.395 121.412 119.950 0.111 0.000 2.234 206 F HA -0.048 4.478 4.527 -0.000 0.000 0.299 206 F C 1.782 177.651 175.800 0.116 0.000 1.087 206 F CA 0.984 59.053 58.000 0.115 0.000 1.340 206 F CB -0.409 38.649 39.000 0.097 0.000 1.031 206 F HN 0.008 nan 8.300 nan 0.000 0.500 207 K N -0.467 120.102 120.400 0.282 0.000 2.057 207 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 207 K C 2.002 178.688 176.600 0.144 0.000 1.050 207 K CA 1.850 58.240 56.287 0.172 0.000 0.935 207 K CB -0.579 31.990 32.500 0.115 0.000 0.715 207 K HN 0.113 nan 8.250 nan 0.000 0.439 208 T N 0.486 115.143 114.554 0.171 0.000 2.595 208 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 208 T C 1.720 176.440 174.700 0.034 0.000 1.058 208 T CA 1.596 63.751 62.100 0.091 0.000 1.166 208 T CB -0.395 68.554 68.868 0.136 0.000 0.863 208 T HN 0.168 nan 8.240 nan 0.000 0.415 209 Y N 1.253 121.601 120.300 0.080 0.000 2.206 209 Y HA 0.354 4.904 4.550 -0.000 0.000 0.292 209 Y C 1.824 177.739 175.900 0.025 0.000 1.123 209 Y CA 0.671 58.806 58.100 0.058 0.000 1.142 209 Y CB -0.429 38.079 38.460 0.080 0.000 1.006 209 Y HN 0.525 nan 8.280 nan 0.000 0.518 210 G N 0.000 108.910 108.800 0.183 0.000 5.446 210 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 210 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 210 G CA 0.000 45.127 45.100 0.044 0.000 0.502 210 G HN 0.000 nan 8.290 nan 0.000 0.925