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 1bcp_1_I DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPKALF TQQGGAYGRc PNGTRALTVA ELRGNAELQT YLRQITPGWS DATA SEQUENCE IYGLYDGTYL GQAYGGIIKD APPGAGFIYR ETFcITTIYK TGQPAADHYY DATA SEQUENCE SKVTATRLLA STNSRLcAVF VRDGQSVIGA cASPYEGRYR DMYDALRRLL DATA SEQUENCE YMIYMSGLAV RVHVSKEEQY YDYEDATFQT YALTGISLcN PAASIc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.877 174.900 -0.039 0.000 0.946 4 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 5 I N 0.327 120.871 120.570 -0.043 0.000 2.752 5 I HA 0.486 4.655 4.170 -0.001 0.000 0.287 5 I C 0.371 176.455 176.117 -0.055 0.000 1.188 5 I CA -0.591 60.669 61.300 -0.067 0.000 1.427 5 I CB 0.884 38.852 38.000 -0.055 0.000 1.365 5 I HN 0.150 nan 8.210 nan 0.000 0.585 6 V N 7.039 126.910 119.914 -0.073 0.000 2.529 6 V HA 0.056 4.176 4.120 -0.001 0.000 0.292 6 V C 0.620 176.707 176.094 -0.013 0.000 1.028 6 V CA 0.013 62.300 62.300 -0.021 0.000 1.074 6 V CB 0.449 32.270 31.823 -0.003 0.000 0.958 6 V HN 0.454 nan 8.190 nan 0.000 0.481 7 I N 7.409 127.961 120.570 -0.030 0.000 2.291 7 I HA 0.335 4.505 4.170 -0.001 0.000 0.290 7 I C -2.057 173.936 176.117 -0.207 0.000 1.050 7 I CA -2.609 58.638 61.300 -0.087 0.000 1.245 7 I CB 0.682 38.638 38.000 -0.073 0.000 1.405 7 I HN 0.408 nan 8.210 nan 0.000 0.478 8 P HA 0.054 nan 4.420 nan 0.000 0.266 8 P C -2.475 174.516 177.300 -0.516 0.000 1.186 8 P CA -0.373 62.283 63.100 -0.739 0.000 0.767 8 P CB -0.116 31.267 31.700 -0.529 0.000 0.820 9 P HA 0.107 nan 4.420 nan 0.000 0.282 9 P C 0.845 177.977 177.300 -0.281 0.000 1.249 9 P CA -0.476 62.379 63.100 -0.409 0.000 0.806 9 P CB 0.667 32.044 31.700 -0.538 0.000 0.984 10 K N 2.940 123.220 120.400 -0.200 0.000 2.107 10 K HA -0.289 4.030 4.320 -0.001 0.000 0.211 10 K C 1.610 178.125 176.600 -0.141 0.000 1.049 10 K CA 2.230 58.417 56.287 -0.167 0.000 0.927 10 K CB -0.738 31.636 32.500 -0.212 0.000 0.714 10 K HN 0.454 nan 8.250 nan 0.000 0.452 11 A N 1.529 124.257 122.820 -0.153 0.000 1.986 11 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 11 A C 2.156 179.717 177.584 -0.038 0.000 1.171 11 A CA 1.595 53.575 52.037 -0.094 0.000 0.640 11 A CB -0.605 18.372 19.000 -0.040 0.000 0.811 11 A HN 0.405 nan 8.150 nan 0.000 0.451 12 L N -2.068 119.107 121.223 -0.080 0.000 2.265 12 L HA -0.057 4.282 4.340 -0.001 0.000 0.215 12 L C 1.010 177.875 176.870 -0.008 0.000 1.117 12 L CA -0.157 54.652 54.840 -0.051 0.000 0.782 12 L CB -0.497 41.464 42.059 -0.163 0.000 0.914 12 L HN 0.422 nan 8.230 nan 0.000 0.441 13 F N 1.628 121.492 119.950 -0.143 0.000 2.549 13 F HA -0.115 4.411 4.527 -0.001 0.000 0.400 13 F C 0.847 176.592 175.800 -0.092 0.000 1.011 13 F CA 0.062 57.980 58.000 -0.136 0.000 1.148 13 F CB 0.136 39.043 39.000 -0.154 0.000 0.993 13 F HN -0.145 nan 8.300 nan 0.000 0.540 14 T N 6.934 121.268 114.554 -0.368 0.000 2.743 14 T HA -0.039 4.311 4.350 -0.001 0.000 0.290 14 T C 1.305 175.939 174.700 -0.110 0.000 0.908 14 T CA -0.360 61.628 62.100 -0.186 0.000 1.092 14 T CB 1.065 69.814 68.868 -0.197 0.000 0.882 14 T HN 0.700 nan 8.240 nan 0.000 0.531 15 Q N 2.639 122.483 119.800 0.073 0.000 2.133 15 Q HA -0.199 4.141 4.340 -0.001 0.000 0.208 15 Q C 0.377 176.411 176.000 0.057 0.000 0.991 15 Q CA 1.625 57.505 55.803 0.129 0.000 0.867 15 Q CB 0.132 28.934 28.738 0.105 0.000 0.911 15 Q HN 0.596 nan 8.270 nan 0.000 0.417 16 Q N 0.903 120.712 119.800 0.014 0.000 2.655 16 Q HA 0.346 4.686 4.340 -0.001 0.000 0.228 16 Q C -0.312 175.677 176.000 -0.018 0.000 1.186 16 Q CA 0.026 55.835 55.803 0.011 0.000 1.004 16 Q CB 0.555 29.301 28.738 0.014 0.000 1.242 16 Q HN 0.286 nan 8.270 nan 0.000 0.558 17 G N 0.575 109.364 108.800 -0.019 0.000 2.630 17 G HA2 0.269 4.228 3.960 -0.001 0.000 0.236 17 G HA3 0.269 4.228 3.960 -0.001 0.000 0.236 17 G C 0.398 175.290 174.900 -0.013 0.000 1.248 17 G CA -0.085 44.998 45.100 -0.027 0.000 0.844 17 G HN 0.469 nan 8.290 nan 0.000 0.588 18 G N -0.614 108.164 108.800 -0.036 0.000 2.483 18 G HA2 0.599 4.559 3.960 -0.001 0.000 0.248 18 G HA3 0.599 4.559 3.960 -0.001 0.000 0.248 18 G C 0.391 175.255 174.900 -0.060 0.000 1.248 18 G CA 0.372 45.442 45.100 -0.049 0.000 0.838 18 G HN 1.053 nan 8.290 nan 0.000 0.566 19 A N 1.202 123.998 122.820 -0.040 0.000 2.371 19 A HA 0.533 4.853 4.320 -0.001 0.000 0.257 19 A C 0.059 177.615 177.584 -0.046 0.000 1.089 19 A CA -0.460 51.530 52.037 -0.079 0.000 0.794 19 A CB -0.203 18.850 19.000 0.090 0.000 1.029 19 A HN 1.152 nan 8.150 nan 0.000 0.488 20 Y N 0.216 120.513 120.300 -0.005 0.000 3.086 20 Y HA -0.257 4.292 4.550 -0.001 0.000 0.214 20 Y C 1.667 177.479 175.900 -0.147 0.000 1.174 20 Y CA 1.573 59.661 58.100 -0.019 0.000 1.167 20 Y CB -1.714 36.739 38.460 -0.012 0.000 1.285 20 Y HN 1.981 nan 8.280 nan 0.000 0.562 21 G N -0.831 107.806 108.800 -0.272 0.000 2.159 21 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.256 21 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.256 21 G C 0.434 174.934 174.900 -0.667 0.000 0.977 21 G CA 0.055 44.563 45.100 -0.985 0.000 0.652 21 G HN 0.453 nan 8.290 nan 0.000 0.531 22 R N 0.727 121.057 120.500 -0.283 0.000 2.755 22 R HA 0.418 4.758 4.340 -0.001 0.000 0.268 22 R C 0.130 176.349 176.300 -0.135 0.000 1.295 22 R CA -0.259 55.735 56.100 -0.176 0.000 1.379 22 R CB -0.927 29.327 30.300 -0.077 0.000 1.170 22 R HN 0.271 nan 8.270 nan 0.000 0.584 23 c N 5.394 123.902 118.600 -0.154 0.000 2.648 23 c HA 0.199 4.769 4.570 -0.001 0.000 0.419 23 c C -1.577 172.465 174.090 -0.080 0.000 1.352 23 c CA -0.865 55.404 56.329 -0.101 0.000 1.816 23 c CB 0.632 43.089 42.510 -0.088 0.000 2.598 23 c HN 0.550 nan 8.230 nan 0.000 0.598 24 P HA 0.022 nan 4.420 nan 0.000 0.266 24 P C -0.621 176.643 177.300 -0.060 0.000 1.195 24 P CA 0.029 63.096 63.100 -0.055 0.000 0.768 24 P CB 0.324 31.999 31.700 -0.042 0.000 0.838 25 N N 1.515 120.173 118.700 -0.070 0.000 2.225 25 N HA 0.169 4.908 4.740 -0.001 0.000 0.257 25 N C 1.577 177.045 175.510 -0.070 0.000 1.252 25 N CA 1.091 54.090 53.050 -0.084 0.000 0.833 25 N CB -0.763 37.653 38.487 -0.119 0.000 1.068 25 N HN 0.832 nan 8.380 nan 0.000 0.468 26 G N -0.493 108.270 108.800 -0.061 0.000 2.307 26 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.210 26 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.210 26 G C 0.150 175.046 174.900 -0.007 0.000 1.005 26 G CA 0.258 45.342 45.100 -0.027 0.000 0.634 26 G HN 1.056 nan 8.290 nan 0.000 0.496 27 T N -1.616 112.922 114.554 -0.027 0.000 2.949 27 T HA 0.782 5.131 4.350 -0.001 0.000 0.287 27 T C -0.328 174.351 174.700 -0.035 0.000 1.034 27 T CA -0.177 61.907 62.100 -0.028 0.000 1.018 27 T CB 2.849 71.688 68.868 -0.048 0.000 1.135 27 T HN 0.726 nan 8.240 nan 0.000 0.532 28 R N 0.035 120.516 120.500 -0.031 0.000 2.604 28 R HA 0.605 4.944 4.340 -0.001 0.000 0.281 28 R C -0.818 175.476 176.300 -0.011 0.000 1.020 28 R CA -0.799 55.284 56.100 -0.029 0.000 0.899 28 R CB 1.869 32.153 30.300 -0.025 0.000 1.205 28 R HN 1.008 nan 8.270 nan 0.000 0.450 29 A N 3.901 126.741 122.820 0.034 0.000 2.546 29 A HA 0.111 4.431 4.320 -0.001 0.000 0.243 29 A C -0.121 177.527 177.584 0.107 0.000 1.063 29 A CA -0.211 51.903 52.037 0.128 0.000 0.757 29 A CB 0.021 19.229 19.000 0.347 0.000 0.991 29 A HN 0.589 nan 8.150 nan 0.000 0.503 30 L N 3.512 124.805 121.223 0.118 0.000 2.380 30 L HA 0.492 4.831 4.340 -0.001 0.000 0.273 30 L C 0.952 177.925 176.870 0.171 0.000 1.138 30 L CA 0.802 55.703 54.840 0.103 0.000 0.832 30 L CB 0.765 42.882 42.059 0.096 0.000 1.124 30 L HN 0.879 nan 8.230 nan 0.000 0.454 31 T N 1.499 116.136 114.554 0.138 0.000 2.881 31 T HA 0.405 4.755 4.350 -0.001 0.000 0.278 31 T C 1.345 176.129 174.700 0.141 0.000 0.982 31 T CA -0.153 62.055 62.100 0.181 0.000 0.989 31 T CB 1.047 70.015 68.868 0.167 0.000 1.058 31 T HN 0.654 nan 8.240 nan 0.000 0.529 32 V N -0.394 119.597 119.914 0.129 0.000 2.379 32 V HA 0.119 4.238 4.120 -0.001 0.000 0.245 32 V C 3.046 179.188 176.094 0.080 0.000 1.044 32 V CA 1.443 63.806 62.300 0.105 0.000 1.036 32 V CB -2.023 29.849 31.823 0.082 0.000 0.664 32 V HN 1.023 nan 8.190 nan 0.000 0.453 33 A N 0.607 123.468 122.820 0.068 0.000 1.978 33 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 33 A C 2.160 179.763 177.584 0.031 0.000 1.170 33 A CA 2.032 54.096 52.037 0.044 0.000 0.636 33 A CB -0.546 18.476 19.000 0.036 0.000 0.810 33 A HN 0.714 nan 8.150 nan 0.000 0.448 34 E N -0.892 119.329 120.200 0.035 0.000 2.046 34 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 34 E C 1.913 178.522 176.600 0.015 0.000 0.982 34 E CA 1.007 57.413 56.400 0.010 0.000 0.800 34 E CB -0.250 29.452 29.700 0.003 0.000 0.756 34 E HN 0.472 nan 8.360 nan 0.000 0.449 35 L N 1.494 122.746 121.223 0.049 0.000 2.131 35 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 35 L C 2.077 178.974 176.870 0.045 0.000 1.092 35 L CA 1.582 56.454 54.840 0.053 0.000 0.759 35 L CB -0.146 41.975 42.059 0.103 0.000 0.903 35 L HN -0.060 nan 8.230 nan 0.000 0.435 36 R N -0.856 119.675 120.500 0.052 0.000 2.075 36 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 36 R C 1.936 178.250 176.300 0.024 0.000 1.126 36 R CA 1.121 57.249 56.100 0.046 0.000 0.963 36 R CB -0.672 29.655 30.300 0.045 0.000 0.858 36 R HN 0.537 nan 8.270 nan 0.000 0.435 37 G N -0.265 108.541 108.800 0.010 0.000 2.985 37 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.209 37 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.209 37 G C 0.424 175.313 174.900 -0.018 0.000 1.165 37 G CA -0.270 44.828 45.100 -0.004 0.000 0.776 37 G HN 0.244 nan 8.290 nan 0.000 0.541 38 N N 0.969 119.656 118.700 -0.022 0.000 3.301 38 N HA 0.371 5.110 4.740 -0.001 0.000 0.289 38 N C 1.788 177.270 175.510 -0.046 0.000 1.343 38 N CA 0.125 53.148 53.050 -0.045 0.000 1.136 38 N CB 0.257 38.706 38.487 -0.062 0.000 1.402 38 N HN 0.105 nan 8.380 nan 0.000 0.516 39 A N 2.400 125.200 122.820 -0.033 0.000 2.030 39 A HA -0.331 3.988 4.320 -0.001 0.000 0.266 39 A C 1.954 179.515 177.584 -0.038 0.000 2.529 39 A CA 2.402 54.422 52.037 -0.028 0.000 0.955 39 A CB -0.903 18.080 19.000 -0.028 0.000 0.765 39 A HN 0.796 nan 8.150 nan 0.000 0.502 40 E N 0.220 120.388 120.200 -0.054 0.000 2.204 40 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 40 E C 2.101 178.655 176.600 -0.077 0.000 0.989 40 E CA 1.293 57.656 56.400 -0.062 0.000 0.824 40 E CB -0.621 29.031 29.700 -0.080 0.000 0.756 40 E HN 0.694 nan 8.360 nan 0.000 0.477 41 L N 0.492 121.649 121.223 -0.109 0.000 2.042 41 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 41 L C 2.632 179.403 176.870 -0.165 0.000 1.076 41 L CA 1.749 56.493 54.840 -0.161 0.000 0.749 41 L CB -0.237 41.730 42.059 -0.153 0.000 0.893 41 L HN 0.210 nan 8.230 nan 0.000 0.432 42 Q N -0.960 118.778 119.800 -0.103 0.000 2.016 42 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 42 Q C 1.997 177.971 176.000 -0.044 0.000 0.978 42 Q CA 2.390 58.151 55.803 -0.070 0.000 0.833 42 Q CB -0.102 28.638 28.738 0.003 0.000 0.895 42 Q HN 0.506 nan 8.270 nan 0.000 0.427 43 T N 0.524 115.066 114.554 -0.020 0.000 2.635 43 T HA -0.255 4.095 4.350 -0.001 0.000 0.267 43 T C 1.464 176.158 174.700 -0.011 0.000 1.040 43 T CA 1.747 63.844 62.100 -0.005 0.000 1.156 43 T CB -0.665 68.203 68.868 -0.001 0.000 0.863 43 T HN 0.359 nan 8.240 nan 0.000 0.430 44 Y N 1.953 122.147 120.300 -0.176 0.000 2.069 44 Y HA -0.218 4.332 4.550 -0.001 0.000 0.278 44 Y C 2.131 177.880 175.900 -0.252 0.000 1.175 44 Y CA 1.112 59.071 58.100 -0.235 0.000 1.134 44 Y CB -0.932 37.320 38.460 -0.345 0.000 0.965 44 Y HN 0.170 nan 8.280 nan 0.000 0.498 45 L N -0.253 120.713 121.223 -0.428 0.000 2.021 45 L HA -0.337 4.003 4.340 -0.001 0.000 0.215 45 L C 2.832 179.605 176.870 -0.162 0.000 1.074 45 L CA 1.827 56.392 54.840 -0.459 0.000 0.760 45 L CB -0.592 41.191 42.059 -0.460 0.000 0.889 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 R N -0.255 120.229 120.500 -0.028 0.000 2.094 46 R HA -0.245 4.095 4.340 -0.001 0.000 0.239 46 R C 2.157 178.423 176.300 -0.057 0.000 1.137 46 R CA 1.735 57.844 56.100 0.015 0.000 0.943 46 R CB -0.482 29.825 30.300 0.012 0.000 0.850 46 R HN 0.291 nan 8.270 nan 0.000 0.433 47 Q N 0.322 120.060 119.800 -0.102 0.000 2.561 47 Q HA -0.077 4.263 4.340 -0.001 0.000 0.217 47 Q C 0.785 176.680 176.000 -0.175 0.000 0.980 47 Q CA 0.936 56.675 55.803 -0.107 0.000 0.927 47 Q CB 0.149 28.850 28.738 -0.062 0.000 0.980 47 Q HN 0.210 nan 8.270 nan 0.000 0.525 48 I N -1.235 119.182 120.570 -0.254 0.000 4.541 48 I HA 0.107 4.277 4.170 -0.001 0.000 0.337 48 I C -0.639 175.392 176.117 -0.144 0.000 1.338 48 I CA 0.135 61.270 61.300 -0.275 0.000 1.244 48 I CB 0.801 38.449 38.000 -0.586 0.000 1.417 48 I HN 0.003 nan 8.210 nan 0.000 0.501 49 T N 1.634 116.169 114.554 -0.032 0.000 2.929 49 T HA 0.506 4.855 4.350 -0.001 0.000 0.331 49 T C -2.654 172.114 174.700 0.114 0.000 1.120 49 T CA -2.082 60.105 62.100 0.145 0.000 0.973 49 T CB 0.719 69.811 68.868 0.374 0.000 1.036 49 T HN 0.038 nan 8.240 nan 0.000 0.502 50 P HA 0.155 nan 4.420 nan 0.000 0.267 50 P C 0.937 178.220 177.300 -0.028 0.000 1.209 50 P CA 0.129 63.244 63.100 0.026 0.000 0.763 50 P CB 0.362 32.096 31.700 0.057 0.000 0.816 51 G N 3.446 112.127 108.800 -0.198 0.000 2.497 51 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.228 51 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.228 51 G C -0.343 174.295 174.900 -0.438 0.000 1.190 51 G CA -0.320 44.464 45.100 -0.528 0.000 0.857 51 G HN 0.679 nan 8.290 nan 0.000 0.526 52 W N -0.371 120.933 121.300 0.006 0.000 5.563 52 W HA -0.142 4.518 4.660 -0.001 0.000 0.396 52 W C 0.390 176.975 176.519 0.109 0.000 1.519 52 W CA 0.261 57.654 57.345 0.079 0.000 0.953 52 W CB -1.977 27.444 29.460 -0.065 0.000 2.691 52 W HN 0.589 nan 8.180 nan 0.000 1.444 53 S N 0.965 116.768 115.700 0.172 0.000 2.614 53 S HA 0.682 5.151 4.470 -0.001 0.000 0.288 53 S C -0.659 173.678 174.600 -0.437 0.000 1.137 53 S CA -0.842 57.250 58.200 -0.181 0.000 0.992 53 S CB 2.026 65.118 63.200 -0.180 0.000 1.026 53 S HN 0.257 nan 8.310 nan 0.000 0.486 54 I N 3.740 123.895 120.570 -0.690 0.000 2.389 54 I HA 0.537 4.707 4.170 -0.001 0.000 0.288 54 I C -1.799 173.752 176.117 -0.943 0.000 0.999 54 I CA -0.776 60.042 61.300 -0.803 0.000 1.129 54 I CB 0.626 38.081 38.000 -0.907 0.000 1.288 54 I HN 0.593 nan 8.210 nan 0.000 0.444 55 Y N 5.230 125.294 120.300 -0.393 0.000 2.387 55 Y HA 0.649 5.198 4.550 -0.001 0.000 0.336 55 Y C 0.814 176.431 175.900 -0.471 0.000 1.067 55 Y CA -0.770 57.044 58.100 -0.477 0.000 1.114 55 Y CB 1.836 39.837 38.460 -0.765 0.000 1.208 55 Y HN 0.558 nan 8.280 nan 0.000 0.458 56 G N 2.613 111.337 108.800 -0.126 0.000 2.377 56 G HA2 0.549 4.508 3.960 -0.001 0.000 0.299 56 G HA3 0.549 4.508 3.960 -0.001 0.000 0.299 56 G C -0.979 173.938 174.900 0.028 0.000 1.150 56 G CA -0.272 44.843 45.100 0.025 0.000 0.847 56 G HN 0.371 nan 8.290 nan 0.000 0.501 57 L N 0.326 121.591 121.223 0.071 0.000 2.391 57 L HA 0.421 4.760 4.340 -0.001 0.000 0.266 57 L C 1.443 178.419 176.870 0.177 0.000 1.035 57 L CA -0.806 54.128 54.840 0.157 0.000 0.877 57 L CB 0.562 42.700 42.059 0.132 0.000 1.504 57 L HN 0.582 nan 8.230 nan 0.000 0.503 58 Y N 0.140 120.488 120.300 0.080 0.000 2.133 58 Y HA -0.180 4.369 4.550 -0.001 0.000 0.287 58 Y C 1.287 177.071 175.900 -0.194 0.000 1.134 58 Y CA 2.070 60.150 58.100 -0.034 0.000 1.133 58 Y CB -0.029 38.461 38.460 0.050 0.000 0.987 58 Y HN 0.771 nan 8.280 nan 0.000 0.502 59 D N -0.625 119.658 120.400 -0.196 0.000 2.373 59 D HA 0.192 4.831 4.640 -0.001 0.000 0.265 59 D C 1.588 177.791 176.300 -0.161 0.000 1.316 59 D CA 0.584 54.413 54.000 -0.284 0.000 1.005 59 D CB -1.175 39.550 40.800 -0.125 0.000 0.936 59 D HN 0.330 nan 8.370 nan 0.000 0.299 60 G N -0.556 108.209 108.800 -0.058 0.000 2.335 60 G HA2 0.371 4.331 3.960 -0.001 0.000 0.285 60 G HA3 0.371 4.331 3.960 -0.001 0.000 0.285 60 G C 0.051 174.945 174.900 -0.010 0.000 1.448 60 G CA 0.902 45.985 45.100 -0.028 0.000 1.070 60 G HN 0.515 nan 8.290 nan 0.000 0.564 61 T N -4.377 110.178 114.554 0.001 0.000 2.841 61 T HA 0.505 4.854 4.350 -0.001 0.000 0.296 61 T C -1.699 173.018 174.700 0.029 0.000 1.166 61 T CA -0.695 61.389 62.100 -0.025 0.000 1.007 61 T CB 2.084 70.900 68.868 -0.087 0.000 1.253 61 T HN 0.520 nan 8.240 nan 0.000 0.511 62 Y N 1.360 121.552 120.300 -0.179 0.000 2.338 62 Y HA 0.586 5.136 4.550 -0.001 0.000 0.328 62 Y C -0.886 174.916 175.900 -0.162 0.000 0.965 62 Y CA -1.687 56.358 58.100 -0.091 0.000 1.208 62 Y CB 0.728 39.195 38.460 0.013 0.000 1.132 62 Y HN 0.673 nan 8.280 nan 0.000 0.469 63 L N 6.719 127.636 121.223 -0.510 0.000 2.325 63 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 63 L C 1.252 177.802 176.870 -0.533 0.000 1.089 63 L CA -0.528 53.916 54.840 -0.660 0.000 0.836 63 L CB 0.149 41.801 42.059 -0.678 0.000 1.184 63 L HN 0.846 nan 8.230 nan 0.000 0.444 64 G N 2.480 111.148 108.800 -0.219 0.000 2.818 64 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.235 64 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.235 64 G C 0.884 175.737 174.900 -0.080 0.000 1.244 64 G CA -0.321 44.770 45.100 -0.016 0.000 0.853 64 G HN 0.884 nan 8.290 nan 0.000 0.596 65 Q N -0.050 119.688 119.800 -0.103 0.000 2.576 65 Q HA 0.091 4.430 4.340 -0.001 0.000 0.218 65 Q C 2.016 177.836 176.000 -0.300 0.000 0.983 65 Q CA 1.703 57.414 55.803 -0.154 0.000 0.920 65 Q CB -0.667 28.019 28.738 -0.087 0.000 0.973 65 Q HN 0.583 nan 8.270 nan 0.000 0.528 66 A N 0.059 122.545 122.820 -0.558 0.000 1.898 66 A HA -0.049 4.271 4.320 -0.001 0.000 0.214 66 A C 1.152 178.165 177.584 -0.952 0.000 1.183 66 A CA 0.837 52.138 52.037 -1.226 0.000 0.622 66 A CB -0.567 16.762 19.000 -2.785 0.000 0.824 66 A HN 0.464 nan 8.150 nan 0.000 0.444 67 Y N -1.061 118.940 120.300 -0.499 0.000 2.544 67 Y HA 0.350 4.900 4.550 -0.001 0.000 0.286 67 Y C 1.951 177.754 175.900 -0.161 0.000 1.141 67 Y CA 0.229 58.237 58.100 -0.154 0.000 1.299 67 Y CB -0.148 38.274 38.460 -0.063 0.000 1.030 67 Y HN 0.430 nan 8.280 nan 0.000 0.543 68 G N -1.282 107.473 108.800 -0.074 0.000 2.231 68 G HA2 0.036 3.996 3.960 -0.001 0.000 0.206 68 G HA3 0.036 3.996 3.960 -0.001 0.000 0.206 68 G C 0.543 175.375 174.900 -0.113 0.000 0.996 68 G CA -0.246 44.805 45.100 -0.082 0.000 0.645 68 G HN 1.053 nan 8.290 nan 0.000 0.498 69 G N -0.507 108.158 108.800 -0.224 0.000 2.780 69 G HA2 0.258 4.218 3.960 -0.001 0.000 0.364 69 G HA3 0.258 4.218 3.960 -0.001 0.000 0.364 69 G C -0.564 174.121 174.900 -0.358 0.000 1.045 69 G CA 0.012 44.820 45.100 -0.486 0.000 1.202 69 G HN 1.314 nan 8.290 nan 0.000 0.534 70 I N 1.944 122.244 120.570 -0.451 0.000 2.465 70 I HA 0.526 4.695 4.170 -0.001 0.000 0.291 70 I C 0.497 176.563 176.117 -0.085 0.000 1.014 70 I CA -1.095 60.098 61.300 -0.178 0.000 1.093 70 I CB 1.972 39.901 38.000 -0.119 0.000 1.267 70 I HN 0.347 nan 8.210 nan 0.000 0.431 71 I N 5.779 126.386 120.570 0.062 0.000 2.291 71 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 71 I C 0.189 176.333 176.117 0.045 0.000 1.064 71 I CA -0.288 61.090 61.300 0.130 0.000 1.269 71 I CB 0.257 38.349 38.000 0.152 0.000 1.418 71 I HN 0.489 nan 8.210 nan 0.000 0.485 72 K N 5.748 126.158 120.400 0.017 0.000 2.265 72 K HA 0.286 4.605 4.320 -0.001 0.000 0.267 72 K C -0.613 175.985 176.600 -0.004 0.000 0.994 72 K CA -0.739 55.542 56.287 -0.010 0.000 0.860 72 K CB 1.155 33.627 32.500 -0.047 0.000 1.099 72 K HN 0.400 nan 8.250 nan 0.000 0.448 73 D N 1.650 122.047 120.400 -0.005 0.000 2.325 73 D HA 0.326 4.965 4.640 -0.001 0.000 0.237 73 D C -0.406 175.872 176.300 -0.037 0.000 1.328 73 D CA 0.649 54.640 54.000 -0.015 0.000 0.918 73 D CB 0.597 41.389 40.800 -0.014 0.000 1.156 73 D HN 0.723 nan 8.370 nan 0.000 0.485 74 A N -0.645 122.138 122.820 -0.062 0.000 2.583 74 A HA 0.432 4.752 4.320 -0.001 0.000 0.300 74 A C -2.910 174.589 177.584 -0.142 0.000 0.966 74 A CA -1.121 50.863 52.037 -0.087 0.000 0.673 74 A CB -0.151 18.799 19.000 -0.082 0.000 1.297 74 A HN 0.322 nan 8.150 nan 0.000 0.418 75 P HA 0.377 nan 4.420 nan 0.000 0.271 75 P C -2.563 174.529 177.300 -0.347 0.000 1.233 75 P CA -0.647 62.334 63.100 -0.199 0.000 0.789 75 P CB -0.071 31.541 31.700 -0.147 0.000 0.951 76 P HA 0.055 nan 4.420 nan 0.000 0.266 76 P C 0.889 177.836 177.300 -0.588 0.000 1.215 76 P CA 1.325 63.973 63.100 -0.754 0.000 0.763 76 P CB -0.073 31.331 31.700 -0.494 0.000 0.806 77 G N 3.263 111.528 108.800 -0.891 0.000 2.234 77 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.260 77 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.260 77 G C 1.198 175.746 174.900 -0.588 0.000 0.987 77 G CA 0.462 45.023 45.100 -0.899 0.000 0.625 77 G HN 0.625 nan 8.290 nan 0.000 0.532 78 A N 0.588 123.143 122.820 -0.441 0.000 1.858 78 A HA 0.325 4.645 4.320 -0.001 0.000 0.216 78 A C 2.806 180.284 177.584 -0.176 0.000 1.190 78 A CA 2.308 54.203 52.037 -0.237 0.000 0.617 78 A CB -1.149 17.738 19.000 -0.189 0.000 0.827 78 A HN 1.663 nan 8.150 nan 0.000 0.443 79 G N -1.749 106.928 108.800 -0.206 0.000 2.586 79 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.215 79 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.215 79 G C 1.006 176.025 174.900 0.198 0.000 1.128 79 G CA 0.651 45.765 45.100 0.024 0.000 0.774 79 G HN 0.359 nan 8.290 nan 0.000 0.543 80 F N 1.336 121.305 119.950 0.030 0.000 2.451 80 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 80 F C 2.580 178.401 175.800 0.035 0.000 1.101 80 F CA -0.454 57.573 58.000 0.045 0.000 1.436 80 F CB -0.608 38.422 39.000 0.051 0.000 1.074 80 F HN 0.275 nan 8.300 nan 0.000 0.553 81 I N -2.759 117.866 120.570 0.091 0.000 2.335 81 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 81 I C 0.882 176.962 176.117 -0.062 0.000 1.129 81 I CA 0.987 62.253 61.300 -0.057 0.000 1.402 81 I CB -1.415 36.412 38.000 -0.288 0.000 1.069 81 I HN -0.173 nan 8.210 nan 0.000 0.424 82 Y N 0.871 121.221 120.300 0.083 0.000 2.258 82 Y HA 0.204 4.753 4.550 -0.001 0.000 0.345 82 Y C 2.102 177.757 175.900 -0.408 0.000 1.303 82 Y CA -0.248 57.822 58.100 -0.049 0.000 1.537 82 Y CB 0.136 38.537 38.460 -0.099 0.000 1.383 82 Y HN -0.116 nan 8.280 nan 0.000 0.606 83 R N 0.191 120.454 120.500 -0.395 0.000 2.119 83 R HA 0.027 4.367 4.340 -0.001 0.000 0.222 83 R C -0.634 175.365 176.300 -0.501 0.000 1.088 83 R CA 0.903 56.388 56.100 -1.026 0.000 0.984 83 R CB 0.169 30.241 30.300 -0.380 0.000 0.884 83 R HN 0.738 nan 8.270 nan 0.000 0.447 84 E N 1.160 121.272 120.200 -0.148 0.000 2.129 84 E HA 0.186 4.535 4.350 -0.001 0.000 0.268 84 E C -1.225 175.413 176.600 0.064 0.000 0.900 84 E CA -0.448 55.974 56.400 0.036 0.000 0.755 84 E CB 2.121 32.002 29.700 0.300 0.000 1.117 84 E HN 0.083 nan 8.360 nan 0.000 0.410 85 T N 2.480 117.053 114.554 0.033 0.000 2.902 85 T HA 0.376 4.725 4.350 -0.001 0.000 0.283 85 T C -0.343 174.444 174.700 0.146 0.000 1.009 85 T CA -0.600 61.537 62.100 0.060 0.000 1.051 85 T CB 0.551 69.427 68.868 0.014 0.000 0.999 85 T HN 0.168 nan 8.240 nan 0.000 0.474 86 F N 1.778 121.730 119.950 0.004 0.000 2.404 86 F HA 0.495 5.021 4.527 -0.001 0.000 0.345 86 F C 0.486 176.170 175.800 -0.192 0.000 1.110 86 F CA -1.795 56.105 58.000 -0.168 0.000 1.130 86 F CB 0.135 39.067 39.000 -0.113 0.000 1.129 86 F HN 0.557 nan 8.300 nan 0.000 0.500 87 c N 4.461 122.954 118.600 -0.179 0.000 2.971 87 c HA 0.814 5.384 4.570 -0.001 0.000 0.310 87 c C -0.106 173.804 174.090 -0.300 0.000 1.285 87 c CA -1.148 55.079 56.329 -0.170 0.000 1.593 87 c CB 1.633 44.069 42.510 -0.123 0.000 2.076 87 c HN 0.713 nan 8.230 nan 0.000 0.472 88 I N -0.480 119.992 120.570 -0.163 0.000 2.608 88 I HA 0.704 4.874 4.170 -0.001 0.000 0.295 88 I C 0.161 176.244 176.117 -0.057 0.000 1.049 88 I CA -0.218 60.999 61.300 -0.138 0.000 1.063 88 I CB 1.974 39.908 38.000 -0.110 0.000 1.248 88 I HN 0.751 nan 8.210 nan 0.000 0.424 89 T N 0.351 114.889 114.554 -0.026 0.000 2.907 89 T HA 0.231 4.580 4.350 -0.001 0.000 0.298 89 T C 1.077 175.840 174.700 0.106 0.000 1.017 89 T CA 0.093 62.214 62.100 0.034 0.000 1.118 89 T CB 1.058 69.956 68.868 0.050 0.000 0.948 89 T HN 0.844 nan 8.240 nan 0.000 0.531 90 T N 0.409 115.054 114.554 0.152 0.000 3.100 90 T HA 0.230 4.580 4.350 -0.001 0.000 0.253 90 T C 0.645 175.581 174.700 0.395 0.000 1.118 90 T CA -0.287 61.970 62.100 0.262 0.000 1.058 90 T CB -0.315 68.667 68.868 0.191 0.000 0.953 90 T HN 0.712 nan 8.240 nan 0.000 0.515 91 I N 1.286 122.064 120.570 0.348 0.000 2.354 91 I HA 0.575 4.744 4.170 -0.001 0.000 0.292 91 I C -1.546 174.759 176.117 0.313 0.000 0.989 91 I CA -1.731 59.772 61.300 0.339 0.000 1.188 91 I CB 1.382 39.582 38.000 0.333 0.000 1.342 91 I HN 0.186 nan 8.210 nan 0.000 0.457 92 Y N 8.077 128.428 120.300 0.085 0.000 2.361 92 Y HA 0.445 4.994 4.550 -0.001 0.000 0.337 92 Y C -0.980 174.938 175.900 0.030 0.000 0.965 92 Y CA -1.147 57.024 58.100 0.118 0.000 1.091 92 Y CB 1.128 39.771 38.460 0.304 0.000 1.182 92 Y HN 0.371 nan 8.280 nan 0.000 0.450 93 K N 5.340 125.553 120.400 -0.311 0.000 2.278 93 K HA 0.120 4.440 4.320 -0.001 0.000 0.289 93 K C 0.866 177.058 176.600 -0.680 0.000 1.080 93 K CA 0.122 56.194 56.287 -0.359 0.000 0.934 93 K CB 0.633 33.015 32.500 -0.196 0.000 1.093 93 K HN 0.870 nan 8.250 nan 0.000 0.459 94 T N 1.194 115.461 114.554 -0.478 0.000 2.803 94 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 94 T C 1.296 175.853 174.700 -0.239 0.000 1.052 94 T CA 1.647 63.533 62.100 -0.357 0.000 1.136 94 T CB -0.189 68.622 68.868 -0.095 0.000 0.864 94 T HN 0.914 nan 8.240 nan 0.000 0.467 95 G N 1.215 109.906 108.800 -0.181 0.000 2.153 95 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 95 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 95 G C -0.024 174.842 174.900 -0.057 0.000 0.994 95 G CA 0.391 45.427 45.100 -0.106 0.000 0.698 95 G HN 0.563 nan 8.290 nan 0.000 0.521 96 Q N 0.313 120.083 119.800 -0.051 0.000 2.316 96 Q HA 0.472 4.812 4.340 -0.001 0.000 0.215 96 Q C -1.573 174.425 176.000 -0.003 0.000 1.020 96 Q CA -1.336 54.455 55.803 -0.021 0.000 0.970 96 Q CB 1.085 29.805 28.738 -0.030 0.000 1.187 96 Q HN 0.321 nan 8.270 nan 0.000 0.546 97 P HA 0.044 nan 4.420 nan 0.000 0.272 97 P C -1.146 176.178 177.300 0.040 0.000 1.230 97 P CA 0.069 63.181 63.100 0.020 0.000 0.788 97 P CB 0.625 32.335 31.700 0.018 0.000 0.949 98 A N 1.169 124.015 122.820 0.043 0.000 2.281 98 A HA 0.370 4.689 4.320 -0.001 0.000 0.231 98 A C 1.076 178.700 177.584 0.067 0.000 1.317 98 A CA 0.033 52.117 52.037 0.078 0.000 0.959 98 A CB -1.312 17.741 19.000 0.089 0.000 0.900 98 A HN 0.731 nan 8.150 nan 0.000 0.497 99 A N 0.048 122.879 122.820 0.019 0.000 2.386 99 A HA 0.379 4.698 4.320 -0.001 0.000 0.246 99 A C 0.266 177.734 177.584 -0.194 0.000 1.089 99 A CA -0.196 51.780 52.037 -0.102 0.000 0.790 99 A CB 0.175 19.057 19.000 -0.197 0.000 1.042 99 A HN 0.495 nan 8.150 nan 0.000 0.497 100 D N 0.123 120.367 120.400 -0.260 0.000 2.232 100 D HA 0.430 5.069 4.640 -0.001 0.000 0.242 100 D C -1.054 175.051 176.300 -0.325 0.000 1.093 100 D CA -0.116 53.793 54.000 -0.150 0.000 0.845 100 D CB 0.393 41.203 40.800 0.015 0.000 1.124 100 D HN 0.545 nan 8.370 nan 0.000 0.467 101 H N 2.096 121.162 119.070 -0.007 0.000 2.690 101 H HA 0.468 5.024 4.556 -0.001 0.000 0.368 101 H C -0.837 174.349 175.328 -0.237 0.000 1.150 101 H CA -0.720 55.221 56.048 -0.179 0.000 1.174 101 H CB 1.429 31.054 29.762 -0.228 0.000 1.684 101 H HN 0.392 nan 8.280 nan 0.000 0.538 102 Y N -0.983 119.039 120.300 -0.464 0.000 2.609 102 Y HA 0.695 5.244 4.550 -0.001 0.000 0.342 102 Y C -1.910 173.437 175.900 -0.922 0.000 1.058 102 Y CA -1.589 56.116 58.100 -0.658 0.000 1.055 102 Y CB 1.266 39.160 38.460 -0.943 0.000 1.292 102 Y HN 0.520 nan 8.280 nan 0.000 0.476 103 Y N 0.627 120.865 120.300 -0.103 0.000 2.329 103 Y HA 0.605 5.155 4.550 -0.001 0.000 0.328 103 Y C -0.352 175.527 175.900 -0.035 0.000 0.992 103 Y CA -0.946 57.099 58.100 -0.091 0.000 1.151 103 Y CB 2.312 40.719 38.460 -0.088 0.000 1.150 103 Y HN 0.710 nan 8.280 nan 0.000 0.450 104 S N 3.290 119.050 115.700 0.100 0.000 2.646 104 S HA 0.362 4.832 4.470 -0.001 0.000 0.276 104 S C 0.086 174.730 174.600 0.073 0.000 1.222 104 S CA -0.981 57.271 58.200 0.086 0.000 1.014 104 S CB 0.916 64.173 63.200 0.095 0.000 0.991 104 S HN 0.631 nan 8.310 nan 0.000 0.533 105 K N -1.038 119.396 120.400 0.056 0.000 3.341 105 K HA -0.127 4.193 4.320 -0.001 0.000 0.305 105 K C 0.094 176.734 176.600 0.066 0.000 1.270 105 K CA 0.772 57.091 56.287 0.053 0.000 0.897 105 K CB -2.750 29.778 32.500 0.047 0.000 1.264 105 K HN 0.695 nan 8.250 nan 0.000 0.468 106 V N -2.538 117.425 119.914 0.082 0.000 3.170 106 V HA 0.733 4.852 4.120 -0.001 0.000 0.309 106 V C 0.711 176.905 176.094 0.167 0.000 1.071 106 V CA -0.359 62.016 62.300 0.125 0.000 1.063 106 V CB 1.900 33.814 31.823 0.151 0.000 1.123 106 V HN 0.137 nan 8.190 nan 0.000 0.464 107 T N 1.075 115.754 114.554 0.209 0.000 2.906 107 T HA 0.770 5.120 4.350 -0.001 0.000 0.295 107 T C -0.258 174.559 174.700 0.196 0.000 1.061 107 T CA 0.085 62.294 62.100 0.183 0.000 1.000 107 T CB 1.625 70.536 68.868 0.072 0.000 1.103 107 T HN 1.322 nan 8.240 nan 0.000 0.486 108 A N 2.063 124.958 122.820 0.124 0.000 2.310 108 A HA 0.851 5.170 4.320 -0.001 0.000 0.299 108 A C 0.446 178.001 177.584 -0.048 0.000 1.147 108 A CA -0.389 51.518 52.037 -0.218 0.000 0.818 108 A CB 0.202 19.119 19.000 -0.137 0.000 1.096 108 A HN 1.010 nan 8.150 nan 0.000 0.495 109 T N -1.352 113.105 114.554 -0.162 0.000 2.711 109 T HA 0.628 4.978 4.350 -0.001 0.000 0.302 109 T C -0.339 174.324 174.700 -0.062 0.000 1.373 109 T CA -0.937 61.194 62.100 0.051 0.000 1.000 109 T CB 0.658 69.519 68.868 -0.013 0.000 1.483 109 T HN 0.905 nan 8.240 nan 0.000 0.499 110 R N 0.771 121.296 120.500 0.041 0.000 3.127 110 R HA -0.109 4.230 4.340 -0.001 0.000 0.247 110 R C -0.019 176.282 176.300 0.003 0.000 0.896 110 R CA 0.094 56.221 56.100 0.046 0.000 0.624 110 R CB -1.874 28.481 30.300 0.091 0.000 1.154 110 R HN 0.581 nan 8.270 nan 0.000 0.474 111 L N 0.850 121.963 121.223 -0.183 0.000 2.479 111 L HA 0.300 4.639 4.340 -0.001 0.000 0.270 111 L C 0.755 177.543 176.870 -0.136 0.000 1.236 111 L CA 0.385 55.072 54.840 -0.255 0.000 0.823 111 L CB 0.231 42.015 42.059 -0.458 0.000 1.098 111 L HN 0.391 nan 8.230 nan 0.000 0.500 112 L N 1.449 122.573 121.223 -0.165 0.000 2.614 112 L HA 0.686 5.026 4.340 -0.001 0.000 0.264 112 L C -1.319 175.446 176.870 -0.175 0.000 0.940 112 L CA -0.232 54.471 54.840 -0.228 0.000 0.903 112 L CB 1.580 43.325 42.059 -0.522 0.000 1.306 112 L HN 0.719 nan 8.230 nan 0.000 0.410 113 A N 3.215 125.958 122.820 -0.129 0.000 2.386 113 A HA 0.841 5.161 4.320 -0.001 0.000 0.311 113 A C -0.843 176.688 177.584 -0.087 0.000 1.068 113 A CA -0.179 51.806 52.037 -0.087 0.000 0.743 113 A CB 2.221 21.197 19.000 -0.039 0.000 1.258 113 A HN 0.700 nan 8.150 nan 0.000 0.429 114 S N -0.445 115.205 115.700 -0.082 0.000 2.721 114 S HA 0.683 5.153 4.470 -0.001 0.000 0.296 114 S C 1.355 175.908 174.600 -0.079 0.000 1.093 114 S CA 0.447 58.596 58.200 -0.085 0.000 0.959 114 S CB 0.683 63.826 63.200 -0.095 0.000 1.301 114 S HN 1.089 nan 8.310 nan 0.000 0.550 115 T N 1.191 115.682 114.554 -0.105 0.000 3.266 115 T HA 0.215 4.564 4.350 -0.001 0.000 0.215 115 T C 0.344 174.895 174.700 -0.248 0.000 0.957 115 T CA 0.171 62.194 62.100 -0.130 0.000 1.730 115 T CB -0.975 67.818 68.868 -0.126 0.000 1.427 115 T HN 0.513 nan 8.240 nan 0.000 0.445 116 N N 2.025 120.495 118.700 -0.383 0.000 3.250 116 N HA 0.543 5.282 4.740 -0.001 0.000 0.307 116 N C -0.573 174.592 175.510 -0.576 0.000 1.355 116 N CA -0.052 52.488 53.050 -0.850 0.000 1.192 116 N CB 0.464 38.497 38.487 -0.756 0.000 1.478 116 N HN 0.363 nan 8.380 nan 0.000 0.543 117 S N -0.415 115.132 115.700 -0.255 0.000 3.359 117 S HA 0.498 4.967 4.470 -0.001 0.000 0.323 117 S C -0.433 174.183 174.600 0.027 0.000 1.143 117 S CA -0.761 57.406 58.200 -0.055 0.000 0.989 117 S CB 1.062 64.212 63.200 -0.083 0.000 1.375 117 S HN 0.391 nan 8.310 nan 0.000 0.728 118 R N 0.386 120.843 120.500 -0.072 0.000 2.517 118 R HA 0.703 5.043 4.340 -0.001 0.000 0.250 118 R C -0.983 175.266 176.300 -0.086 0.000 1.213 118 R CA -0.547 55.483 56.100 -0.116 0.000 1.146 118 R CB -0.179 29.973 30.300 -0.246 0.000 1.279 118 R HN 0.420 nan 8.270 nan 0.000 0.597 119 L N -0.416 120.779 121.223 -0.048 0.000 2.385 119 L HA 0.515 4.855 4.340 -0.001 0.000 0.273 119 L C -1.483 175.381 176.870 -0.009 0.000 0.990 119 L CA -0.389 54.452 54.840 -0.000 0.000 0.821 119 L CB 1.788 43.924 42.059 0.128 0.000 1.279 119 L HN 0.820 nan 8.230 nan 0.000 0.412 120 c N 2.873 121.450 118.600 -0.037 0.000 3.108 120 c HA 1.055 5.624 4.570 -0.001 0.000 0.321 120 c C -0.079 174.016 174.090 0.009 0.000 1.357 120 c CA -0.219 56.127 56.329 0.030 0.000 1.562 120 c CB 1.498 44.072 42.510 0.106 0.000 2.003 120 c HN 1.184 nan 8.230 nan 0.000 0.460 121 A N 0.082 122.899 122.820 -0.006 0.000 2.594 121 A HA 0.701 5.021 4.320 -0.001 0.000 0.296 121 A C -1.699 175.620 177.584 -0.440 0.000 1.061 121 A CA -0.263 51.627 52.037 -0.244 0.000 0.689 121 A CB 0.732 19.444 19.000 -0.481 0.000 1.280 121 A HN 0.750 nan 8.150 nan 0.000 0.406 122 V N 1.874 121.464 119.914 -0.540 0.000 2.394 122 V HA 0.478 4.597 4.120 -0.001 0.000 0.282 122 V C -0.844 174.849 176.094 -0.667 0.000 1.031 122 V CA -0.170 61.684 62.300 -0.744 0.000 0.881 122 V CB 0.756 32.046 31.823 -0.888 0.000 0.982 122 V HN 0.649 nan 8.190 nan 0.000 0.451 123 F N 3.829 123.579 119.950 -0.335 0.000 2.411 123 F HA 0.550 5.076 4.527 -0.001 0.000 0.350 123 F C 0.235 175.918 175.800 -0.196 0.000 1.114 123 F CA -0.397 57.486 58.000 -0.194 0.000 1.135 123 F CB 1.542 40.458 39.000 -0.139 0.000 1.120 123 F HN 0.160 nan 8.300 nan 0.000 0.495 124 V N 4.731 124.669 119.914 0.039 0.000 2.487 124 V HA 0.494 4.613 4.120 -0.001 0.000 0.298 124 V C -0.275 175.842 176.094 0.037 0.000 1.028 124 V CA -0.992 61.308 62.300 -0.001 0.000 0.860 124 V CB 1.859 33.664 31.823 -0.029 0.000 0.991 124 V HN 0.676 nan 8.190 nan 0.000 0.427 125 R N 3.076 123.593 120.500 0.028 0.000 2.460 125 R HA 0.374 4.714 4.340 -0.001 0.000 0.303 125 R C -0.357 175.957 176.300 0.024 0.000 0.968 125 R CA -0.523 55.598 56.100 0.036 0.000 0.889 125 R CB 1.032 31.358 30.300 0.044 0.000 1.123 125 R HN 0.984 nan 8.270 nan 0.000 0.455 126 D N 3.059 123.472 120.400 0.022 0.000 2.903 126 D HA -0.233 4.407 4.640 -0.001 0.000 0.210 126 D C 0.819 177.126 176.300 0.013 0.000 1.263 126 D CA 1.430 55.440 54.000 0.017 0.000 0.661 126 D CB -1.187 39.624 40.800 0.018 0.000 0.936 126 D HN 0.925 nan 8.370 nan 0.000 0.392 127 G N 0.363 109.169 108.800 0.009 0.000 2.900 127 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.223 127 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.223 127 G C 0.299 175.204 174.900 0.009 0.000 1.293 127 G CA 0.414 45.519 45.100 0.008 0.000 0.792 127 G HN 1.051 nan 8.290 nan 0.000 0.527 128 Q N 1.104 120.911 119.800 0.012 0.000 2.349 128 Q HA 0.536 4.876 4.340 -0.001 0.000 0.287 128 Q C -0.481 175.519 176.000 -0.000 0.000 1.044 128 Q CA 0.755 56.566 55.803 0.014 0.000 0.918 128 Q CB 0.665 29.415 28.738 0.019 0.000 1.242 128 Q HN 0.264 nan 8.270 nan 0.000 0.405 129 S N 2.799 118.502 115.700 0.005 0.000 2.473 129 S HA 0.137 4.607 4.470 -0.001 0.000 0.312 129 S C 1.020 175.585 174.600 -0.059 0.000 1.087 129 S CA -0.713 57.456 58.200 -0.052 0.000 1.077 129 S CB 0.898 64.111 63.200 0.022 0.000 1.065 129 S HN 0.541 nan 8.310 nan 0.000 0.510 130 V N 3.835 123.698 119.914 -0.086 0.000 2.221 130 V HA 0.093 4.213 4.120 -0.001 0.000 0.242 130 V C 0.935 176.887 176.094 -0.236 0.000 1.041 130 V CA 1.411 63.647 62.300 -0.106 0.000 0.995 130 V CB -0.267 31.521 31.823 -0.058 0.000 0.635 130 V HN 0.743 nan 8.190 nan 0.000 0.448 131 I N -2.000 118.380 120.570 -0.315 0.000 3.195 131 I HA 0.669 4.839 4.170 -0.001 0.000 0.313 131 I C -0.342 175.574 176.117 -0.334 0.000 1.237 131 I CA -0.512 60.560 61.300 -0.380 0.000 0.963 131 I CB 2.204 39.780 38.000 -0.708 0.000 1.278 131 I HN 0.249 nan 8.210 nan 0.000 0.460 132 G N 2.523 111.149 108.800 -0.289 0.000 2.432 132 G HA2 0.829 4.789 3.960 -0.001 0.000 0.331 132 G HA3 0.829 4.789 3.960 -0.001 0.000 0.331 132 G C -1.651 173.297 174.900 0.080 0.000 1.170 132 G CA -0.404 44.551 45.100 -0.243 0.000 0.943 132 G HN 0.846 nan 8.290 nan 0.000 0.483 133 A N -0.220 122.729 122.820 0.216 0.000 2.515 133 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 133 A C -0.716 177.011 177.584 0.238 0.000 1.059 133 A CA -0.523 51.696 52.037 0.303 0.000 0.698 133 A CB 1.186 20.448 19.000 0.436 0.000 1.289 133 A HN 1.047 nan 8.150 nan 0.000 0.404 134 c N 0.123 118.841 118.600 0.197 0.000 3.108 134 c HA 1.038 5.608 4.570 -0.001 0.000 0.321 134 c C 0.154 174.285 174.090 0.068 0.000 1.357 134 c CA 0.202 56.555 56.329 0.040 0.000 1.562 134 c CB 1.788 44.140 42.510 -0.264 0.000 2.003 134 c HN 1.707 nan 8.230 nan 0.000 0.460 135 A N 1.034 123.883 122.820 0.048 0.000 2.512 135 A HA 0.755 5.075 4.320 -0.001 0.000 0.294 135 A C -0.887 176.768 177.584 0.118 0.000 1.054 135 A CA -0.037 52.105 52.037 0.175 0.000 0.756 135 A CB 1.204 20.386 19.000 0.303 0.000 1.293 135 A HN 1.263 nan 8.150 nan 0.000 0.395 136 S N 3.280 118.976 115.700 -0.007 0.000 2.549 136 S HA 0.844 5.313 4.470 -0.001 0.000 0.280 136 S C -2.620 171.708 174.600 -0.452 0.000 1.109 136 S CA -1.193 56.812 58.200 -0.325 0.000 0.905 136 S CB 2.222 65.351 63.200 -0.119 0.000 1.081 136 S HN 0.447 nan 8.310 nan 0.000 0.477 137 P HA 0.205 nan 4.420 nan 0.000 0.262 137 P C -0.090 176.822 177.300 -0.647 0.000 1.304 137 P CA 0.111 62.785 63.100 -0.709 0.000 0.859 137 P CB -0.204 30.938 31.700 -0.932 0.000 1.310 138 Y N 1.314 121.525 120.300 -0.148 0.000 2.464 138 Y HA 0.187 4.736 4.550 -0.001 0.000 0.288 138 Y C 1.341 177.226 175.900 -0.025 0.000 1.133 138 Y CA 0.120 58.173 58.100 -0.077 0.000 1.223 138 Y CB 0.159 38.564 38.460 -0.092 0.000 1.187 138 Y HN 0.049 nan 8.280 nan 0.000 0.539 139 E N -1.123 119.161 120.200 0.141 0.000 2.433 139 E HA 0.623 4.973 4.350 -0.001 0.000 0.278 139 E C -0.448 176.238 176.600 0.142 0.000 0.976 139 E CA -0.914 55.561 56.400 0.124 0.000 0.793 139 E CB 2.467 32.245 29.700 0.131 0.000 1.311 139 E HN 0.166 nan 8.360 nan 0.000 0.460 140 G N 0.286 109.181 108.800 0.157 0.000 2.440 140 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.684 140 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.684 140 G C -0.132 174.857 174.900 0.148 0.000 1.309 140 G CA -0.150 45.083 45.100 0.221 0.000 0.931 140 G HN 0.707 nan 8.290 nan 0.000 0.612 141 R N -0.720 119.879 120.500 0.165 0.000 2.055 141 R HA 0.060 4.399 4.340 -0.001 0.000 0.228 141 R C 1.687 177.858 176.300 -0.215 0.000 1.143 141 R CA 1.874 57.935 56.100 -0.064 0.000 0.945 141 R CB -0.318 29.890 30.300 -0.153 0.000 0.841 141 R HN 0.591 nan 8.270 nan 0.000 0.429 142 Y N 1.482 121.844 120.300 0.103 0.000 2.487 142 Y HA 0.134 4.683 4.550 -0.001 0.000 0.339 142 Y C 1.806 177.765 175.900 0.098 0.000 1.191 142 Y CA -0.004 58.153 58.100 0.095 0.000 1.279 142 Y CB -0.555 37.972 38.460 0.111 0.000 1.122 142 Y HN 0.156 nan 8.280 nan 0.000 0.500 143 R N 0.874 121.454 120.500 0.133 0.000 2.140 143 R HA -0.245 4.095 4.340 -0.001 0.000 0.250 143 R C 0.890 177.246 176.300 0.094 0.000 1.150 143 R CA 2.401 58.559 56.100 0.097 0.000 0.966 143 R CB -0.126 30.202 30.300 0.046 0.000 0.869 143 R HN 0.373 nan 8.270 nan 0.000 0.445 144 D N -0.206 120.237 120.400 0.071 0.000 2.289 144 D HA -0.068 4.572 4.640 -0.001 0.000 0.207 144 D C 1.617 177.971 176.300 0.090 0.000 0.966 144 D CA 0.815 54.854 54.000 0.065 0.000 0.868 144 D CB 0.037 40.854 40.800 0.027 0.000 0.943 144 D HN 0.401 nan 8.370 nan 0.000 0.514 145 M N -0.170 119.508 119.600 0.130 0.000 2.618 145 M HA -0.046 4.434 4.480 -0.001 0.000 0.240 145 M C 1.651 178.011 176.300 0.100 0.000 1.123 145 M CA 0.102 55.473 55.300 0.119 0.000 1.060 145 M CB -0.011 32.692 32.600 0.171 0.000 1.535 145 M HN 0.002 nan 8.290 nan 0.000 0.507 146 Y N 1.646 121.969 120.300 0.037 0.000 2.070 146 Y HA -0.318 4.232 4.550 -0.001 0.000 0.280 146 Y C 1.865 177.766 175.900 0.002 0.000 1.148 146 Y CA 2.379 60.487 58.100 0.013 0.000 1.125 146 Y CB -0.443 37.995 38.460 -0.036 0.000 0.975 146 Y HN 0.245 nan 8.280 nan 0.000 0.492 147 D N -0.213 120.049 120.400 -0.230 0.000 2.265 147 D HA -0.163 4.477 4.640 -0.001 0.000 0.208 147 D C 1.898 178.056 176.300 -0.237 0.000 0.977 147 D CA 1.279 55.104 54.000 -0.292 0.000 0.871 147 D CB -0.204 40.556 40.800 -0.068 0.000 0.925 147 D HN 0.497 nan 8.370 nan 0.000 0.485 148 A N -0.649 122.078 122.820 -0.154 0.000 1.901 148 A HA 0.120 4.439 4.320 -0.001 0.000 0.210 148 A C 2.204 179.729 177.584 -0.099 0.000 1.208 148 A CA 0.243 52.223 52.037 -0.094 0.000 0.644 148 A CB -0.500 18.476 19.000 -0.039 0.000 0.863 148 A HN 0.259 nan 8.150 nan 0.000 0.454 149 L N 0.357 121.518 121.223 -0.104 0.000 2.017 149 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 149 L C 2.801 179.623 176.870 -0.081 0.000 1.073 149 L CA 1.927 56.735 54.840 -0.053 0.000 0.745 149 L CB -0.636 41.425 42.059 0.004 0.000 0.894 149 L HN 0.548 nan 8.230 nan 0.000 0.432 150 R N 0.506 120.852 120.500 -0.257 0.000 2.119 150 R HA -0.230 4.109 4.340 -0.001 0.000 0.246 150 R C 2.230 178.500 176.300 -0.051 0.000 1.146 150 R CA 1.677 57.644 56.100 -0.221 0.000 0.962 150 R CB -0.728 29.246 30.300 -0.543 0.000 0.863 150 R HN 0.270 nan 8.270 nan 0.000 0.442 151 R N 0.009 120.460 120.500 -0.082 0.000 2.120 151 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 151 R C 2.079 178.427 176.300 0.079 0.000 1.123 151 R CA 1.334 57.426 56.100 -0.013 0.000 0.975 151 R CB -0.299 29.971 30.300 -0.050 0.000 0.866 151 R HN 0.214 nan 8.270 nan 0.000 0.446 152 L N 0.053 121.315 121.223 0.065 0.000 2.354 152 L HA 0.039 4.378 4.340 -0.001 0.000 0.212 152 L C 1.747 178.700 176.870 0.137 0.000 1.091 152 L CA 1.024 55.920 54.840 0.094 0.000 0.828 152 L CB -0.256 41.841 42.059 0.063 0.000 0.973 152 L HN 0.066 nan 8.230 nan 0.000 0.461 153 L N -1.055 120.251 121.223 0.139 0.000 2.017 153 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 153 L C 2.371 179.348 176.870 0.178 0.000 1.073 153 L CA 1.958 56.898 54.840 0.167 0.000 0.745 153 L CB -1.177 40.963 42.059 0.135 0.000 0.894 153 L HN 0.425 nan 8.230 nan 0.000 0.432 154 Y N -1.045 119.300 120.300 0.075 0.000 2.207 154 Y HA -0.291 4.259 4.550 -0.001 0.000 0.287 154 Y C 2.578 178.558 175.900 0.132 0.000 1.156 154 Y CA 2.245 60.409 58.100 0.106 0.000 1.182 154 Y CB -0.138 38.354 38.460 0.054 0.000 0.979 154 Y HN 0.251 nan 8.280 nan 0.000 0.521 155 M N 0.538 120.294 119.600 0.259 0.000 2.098 155 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 155 M C 2.271 178.614 176.300 0.072 0.000 1.072 155 M CA 2.027 57.427 55.300 0.166 0.000 1.133 155 M CB -0.884 31.808 32.600 0.153 0.000 1.344 155 M HN 0.505 nan 8.290 nan 0.000 0.414 156 I N -1.972 118.659 120.570 0.101 0.000 2.361 156 I HA -0.270 3.900 4.170 -0.001 0.000 0.251 156 I C 2.413 178.568 176.117 0.063 0.000 1.133 156 I CA 1.432 62.786 61.300 0.091 0.000 1.413 156 I CB -1.267 36.819 38.000 0.143 0.000 1.073 156 I HN 0.183 nan 8.210 nan 0.000 0.424 157 Y N 2.022 122.283 120.300 -0.065 0.000 2.133 157 Y HA -0.122 4.428 4.550 -0.001 0.000 0.287 157 Y C 2.592 178.395 175.900 -0.161 0.000 1.134 157 Y CA 1.635 59.656 58.100 -0.131 0.000 1.133 157 Y CB -0.212 38.130 38.460 -0.197 0.000 0.987 157 Y HN 0.016 nan 8.280 nan 0.000 0.502 158 M N 0.501 119.921 119.600 -0.301 0.000 2.539 158 M HA -0.035 4.445 4.480 -0.001 0.000 0.261 158 M C 0.438 176.609 176.300 -0.216 0.000 1.069 158 M CA 1.041 56.140 55.300 -0.335 0.000 1.081 158 M CB -1.400 31.037 32.600 -0.272 0.000 1.412 158 M HN 0.371 nan 8.290 nan 0.000 0.482 159 S N -2.440 113.169 115.700 -0.152 0.000 2.627 159 S HA 0.681 5.150 4.470 -0.001 0.000 0.283 159 S C 0.916 175.468 174.600 -0.081 0.000 1.127 159 S CA -0.464 57.681 58.200 -0.092 0.000 0.863 159 S CB 1.450 64.628 63.200 -0.037 0.000 1.121 159 S HN 0.238 nan 8.310 nan 0.000 0.479 160 G N 1.105 109.870 108.800 -0.058 0.000 2.628 160 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.217 160 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.217 160 G C 0.577 175.470 174.900 -0.011 0.000 1.240 160 G CA 0.660 45.736 45.100 -0.040 0.000 0.792 160 G HN 1.091 nan 8.290 nan 0.000 0.593 161 L N 0.525 121.749 121.223 0.003 0.000 4.266 161 L HA -0.154 4.185 4.340 -0.001 0.000 0.561 161 L C 1.196 178.092 176.870 0.045 0.000 0.996 161 L CA -0.119 54.735 54.840 0.024 0.000 0.786 161 L CB -1.525 40.551 42.059 0.029 0.000 0.591 161 L HN 0.502 nan 8.230 nan 0.000 0.996 162 A N 3.939 126.784 122.820 0.041 0.000 2.346 162 A HA 0.759 5.079 4.320 -0.001 0.000 0.255 162 A C 0.285 177.905 177.584 0.059 0.000 1.113 162 A CA -0.054 52.015 52.037 0.054 0.000 0.798 162 A CB 1.256 20.281 19.000 0.040 0.000 1.073 162 A HN 0.510 nan 8.150 nan 0.000 0.502 163 V N -0.872 119.078 119.914 0.059 0.000 3.300 163 V HA 0.514 4.634 4.120 -0.001 0.000 0.289 163 V C -0.830 175.269 176.094 0.009 0.000 1.533 163 V CA -0.702 61.621 62.300 0.039 0.000 1.059 163 V CB 2.314 34.175 31.823 0.062 0.000 1.161 163 V HN 1.135 nan 8.190 nan 0.000 0.462 164 R N 1.343 121.835 120.500 -0.014 0.000 2.393 164 R HA 0.804 5.144 4.340 -0.001 0.000 0.315 164 R C -1.807 174.439 176.300 -0.091 0.000 0.952 164 R CA -0.265 55.811 56.100 -0.039 0.000 0.842 164 R CB 1.814 32.083 30.300 -0.052 0.000 1.163 164 R HN 0.577 nan 8.270 nan 0.000 0.450 165 V N 4.853 124.667 119.914 -0.167 0.000 2.547 165 V HA 0.411 4.531 4.120 -0.001 0.000 0.299 165 V C -0.954 175.058 176.094 -0.138 0.000 1.040 165 V CA -0.457 61.701 62.300 -0.236 0.000 0.913 165 V CB 1.574 32.993 31.823 -0.674 0.000 0.992 165 V HN 0.868 nan 8.190 nan 0.000 0.449 166 H N 4.678 123.739 119.070 -0.016 0.000 2.504 166 H HA 0.549 5.105 4.556 -0.001 0.000 0.322 166 H C -0.762 174.595 175.328 0.047 0.000 1.055 166 H CA -0.212 55.865 56.048 0.048 0.000 1.231 166 H CB 1.918 31.678 29.762 -0.003 0.000 1.417 166 H HN 0.517 nan 8.280 nan 0.000 0.472 167 V N 2.885 122.915 119.914 0.194 0.000 2.680 167 V HA 0.190 4.309 4.120 -0.001 0.000 0.309 167 V C -0.179 176.008 176.094 0.154 0.000 1.052 167 V CA -0.530 61.883 62.300 0.188 0.000 0.908 167 V CB 2.236 34.254 31.823 0.325 0.000 1.001 167 V HN 0.755 nan 8.190 nan 0.000 0.431 168 S N 5.449 121.179 115.700 0.050 0.000 2.466 168 S HA 0.335 4.804 4.470 -0.001 0.000 0.313 168 S C 0.804 175.355 174.600 -0.081 0.000 1.078 168 S CA -0.564 57.651 58.200 0.026 0.000 1.115 168 S CB 0.229 63.370 63.200 -0.099 0.000 1.006 168 S HN 0.764 nan 8.310 nan 0.000 0.487 169 K N 2.944 123.145 120.400 -0.332 0.000 2.664 169 K HA -0.107 4.212 4.320 -0.001 0.000 0.193 169 K C 1.503 177.925 176.600 -0.297 0.000 1.028 169 K CA 0.385 56.168 56.287 -0.839 0.000 1.005 169 K CB 0.065 31.898 32.500 -1.113 0.000 0.815 169 K HN 0.742 nan 8.250 nan 0.000 0.496 170 E N 2.122 122.275 120.200 -0.078 0.000 2.023 170 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 170 E C 0.173 176.757 176.600 -0.026 0.000 1.003 170 E CA 1.164 57.564 56.400 0.000 0.000 0.809 170 E CB 0.290 30.053 29.700 0.105 0.000 0.755 170 E HN 0.418 nan 8.360 nan 0.000 0.449 171 E N 0.493 120.683 120.200 -0.017 0.000 2.199 171 E HA 0.252 4.602 4.350 -0.001 0.000 0.269 171 E C -0.923 175.559 176.600 -0.196 0.000 0.899 171 E CA -0.748 55.567 56.400 -0.142 0.000 0.772 171 E CB 1.688 31.266 29.700 -0.202 0.000 1.155 171 E HN 0.001 nan 8.360 nan 0.000 0.408 172 Q N 2.568 122.239 119.800 -0.215 0.000 2.282 172 Q HA 0.331 4.671 4.340 -0.001 0.000 0.260 172 Q C -1.849 173.804 176.000 -0.578 0.000 0.964 172 Q CA -0.592 55.065 55.803 -0.245 0.000 0.880 172 Q CB 1.081 29.834 28.738 0.024 0.000 1.286 172 Q HN 0.571 nan 8.270 nan 0.000 0.445 173 Y N 2.100 122.230 120.300 -0.282 0.000 2.468 173 Y HA 0.343 4.892 4.550 -0.001 0.000 0.342 173 Y C -0.772 174.846 175.900 -0.470 0.000 1.021 173 Y CA -0.657 57.311 58.100 -0.219 0.000 1.079 173 Y CB 1.336 39.778 38.460 -0.030 0.000 1.226 173 Y HN 0.637 nan 8.280 nan 0.000 0.460 174 Y N -0.110 120.328 120.300 0.231 0.000 2.716 174 Y HA 0.183 4.732 4.550 -0.001 0.000 0.260 174 Y C 0.689 176.649 175.900 0.099 0.000 1.141 174 Y CA -0.824 57.345 58.100 0.115 0.000 1.168 174 Y CB 0.040 38.525 38.460 0.043 0.000 1.189 174 Y HN 0.619 nan 8.280 nan 0.000 0.549 175 D N -0.148 120.369 120.400 0.194 0.000 2.104 175 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 175 D C -0.037 176.269 176.300 0.011 0.000 0.994 175 D CA 1.645 55.677 54.000 0.053 0.000 0.830 175 D CB -0.174 40.589 40.800 -0.061 0.000 0.959 175 D HN 0.183 nan 8.370 nan 0.000 0.452 176 Y N 1.695 122.024 120.300 0.048 0.000 2.425 176 Y HA 0.099 4.649 4.550 -0.001 0.000 0.331 176 Y C 0.967 176.843 175.900 -0.040 0.000 1.157 176 Y CA -0.466 57.644 58.100 0.016 0.000 1.372 176 Y CB 0.292 38.806 38.460 0.090 0.000 1.253 176 Y HN -0.041 nan 8.280 nan 0.000 0.536 177 E N 2.408 122.646 120.200 0.063 0.000 2.283 177 E HA 0.116 4.466 4.350 -0.001 0.000 0.278 177 E C -0.881 175.714 176.600 -0.010 0.000 1.027 177 E CA -0.645 55.747 56.400 -0.014 0.000 0.843 177 E CB 0.879 30.493 29.700 -0.144 0.000 1.062 177 E HN 0.605 nan 8.360 nan 0.000 0.401 178 D N 0.472 120.858 120.400 -0.024 0.000 3.082 178 D HA -0.151 4.489 4.640 -0.001 0.000 0.234 178 D C -0.801 175.417 176.300 -0.137 0.000 1.159 178 D CA 1.151 55.122 54.000 -0.049 0.000 0.875 178 D CB -1.208 39.588 40.800 -0.006 0.000 0.946 178 D HN 0.663 nan 8.370 nan 0.000 0.411 179 A N 0.769 123.440 122.820 -0.248 0.000 2.306 179 A HA 0.757 5.076 4.320 -0.001 0.000 0.330 179 A C 1.121 178.419 177.584 -0.477 0.000 1.146 179 A CA -0.093 51.591 52.037 -0.587 0.000 0.827 179 A CB 1.064 19.465 19.000 -0.998 0.000 1.178 179 A HN 0.305 nan 8.150 nan 0.000 0.490 180 T N -1.156 113.088 114.554 -0.517 0.000 3.228 180 T HA 0.496 4.846 4.350 -0.001 0.000 0.278 180 T C -0.326 174.287 174.700 -0.144 0.000 1.014 180 T CA -0.144 61.820 62.100 -0.227 0.000 0.904 180 T CB -1.121 67.693 68.868 -0.090 0.000 1.110 180 T HN 0.831 nan 8.240 nan 0.000 0.541 181 F N -0.555 119.334 119.950 -0.102 0.000 2.643 181 F HA 0.778 5.305 4.527 -0.001 0.000 0.314 181 F C -0.950 174.743 175.800 -0.178 0.000 1.096 181 F CA -1.579 56.336 58.000 -0.141 0.000 0.953 181 F CB 1.302 40.193 39.000 -0.181 0.000 1.345 181 F HN -0.160 nan 8.300 nan 0.000 0.468 182 Q N 0.595 120.457 119.800 0.103 0.000 2.257 182 Q HA 0.617 4.957 4.340 -0.001 0.000 0.262 182 Q C -0.813 175.022 176.000 -0.274 0.000 0.997 182 Q CA -1.041 54.660 55.803 -0.170 0.000 0.873 182 Q CB 2.329 30.884 28.738 -0.305 0.000 1.312 182 Q HN 0.865 nan 8.270 nan 0.000 0.450 183 T N -0.943 113.338 114.554 -0.454 0.000 2.841 183 T HA 0.673 5.023 4.350 -0.001 0.000 0.283 183 T C -1.191 173.215 174.700 -0.490 0.000 1.000 183 T CA -0.349 61.570 62.100 -0.300 0.000 0.977 183 T CB 0.664 69.597 68.868 0.108 0.000 0.979 183 T HN 0.459 nan 8.240 nan 0.000 0.446 184 Y N 0.860 121.261 120.300 0.168 0.000 2.698 184 Y HA 0.733 5.283 4.550 -0.001 0.000 0.332 184 Y C 0.553 176.652 175.900 0.331 0.000 1.119 184 Y CA -1.574 56.612 58.100 0.143 0.000 1.109 184 Y CB 1.025 39.513 38.460 0.047 0.000 1.308 184 Y HN 0.990 nan 8.280 nan 0.000 0.499 185 A N 1.291 124.407 122.820 0.494 0.000 2.492 185 A HA 0.399 4.719 4.320 -0.001 0.000 0.254 185 A C -0.724 176.973 177.584 0.190 0.000 1.091 185 A CA -0.215 52.082 52.037 0.433 0.000 0.768 185 A CB -0.447 18.758 19.000 0.341 0.000 1.028 185 A HN 0.630 nan 8.150 nan 0.000 0.498 186 L N 3.755 125.081 121.223 0.172 0.000 2.319 186 L HA 0.471 4.811 4.340 -0.001 0.000 0.280 186 L C 1.232 178.092 176.870 -0.016 0.000 1.099 186 L CA 1.227 56.130 54.840 0.105 0.000 0.828 186 L CB 1.068 43.224 42.059 0.162 0.000 1.150 186 L HN 0.796 nan 8.230 nan 0.000 0.442 187 T N 0.488 114.997 114.554 -0.076 0.000 2.958 187 T HA 0.564 4.914 4.350 -0.001 0.000 0.256 187 T C 0.523 175.209 174.700 -0.024 0.000 0.983 187 T CA 0.213 62.220 62.100 -0.155 0.000 0.924 187 T CB 0.251 68.919 68.868 -0.333 0.000 1.136 187 T HN 0.820 nan 8.240 nan 0.000 0.506 188 G N 0.588 109.412 108.800 0.040 0.000 2.667 188 G HA2 0.616 4.576 3.960 -0.001 0.000 0.294 188 G HA3 0.616 4.576 3.960 -0.001 0.000 0.294 188 G C -1.986 172.971 174.900 0.095 0.000 1.467 188 G CA -0.901 44.223 45.100 0.039 0.000 0.852 188 G HN 0.334 nan 8.290 nan 0.000 0.521 189 I N 0.480 121.087 120.570 0.061 0.000 2.647 189 I HA 0.566 4.736 4.170 -0.001 0.000 0.295 189 I C -0.551 175.598 176.117 0.052 0.000 1.078 189 I CA -0.934 60.401 61.300 0.058 0.000 1.048 189 I CB 2.635 40.667 38.000 0.054 0.000 1.239 189 I HN 0.370 nan 8.210 nan 0.000 0.421 190 S N 5.846 121.577 115.700 0.053 0.000 2.775 190 S HA 0.418 4.888 4.470 -0.001 0.000 0.277 190 S C -0.587 174.026 174.600 0.022 0.000 1.156 190 S CA -0.559 57.658 58.200 0.029 0.000 1.081 190 S CB 1.154 64.372 63.200 0.030 0.000 1.054 190 S HN 0.312 nan 8.310 nan 0.000 0.482 191 L N 2.408 123.645 121.223 0.022 0.000 2.578 191 L HA 0.046 4.385 4.340 -0.001 0.000 0.279 191 L C 0.611 177.490 176.870 0.015 0.000 1.227 191 L CA 0.269 55.123 54.840 0.024 0.000 0.900 191 L CB -0.295 41.778 42.059 0.024 0.000 1.144 191 L HN 0.715 nan 8.230 nan 0.000 0.496 192 c N 3.549 122.159 118.600 0.018 0.000 2.597 192 c HA 0.074 4.644 4.570 -0.001 0.000 0.412 192 c C 0.904 174.998 174.090 0.008 0.000 1.348 192 c CA -0.231 56.106 56.329 0.012 0.000 1.769 192 c CB -1.140 41.381 42.510 0.018 0.000 2.641 192 c HN 0.861 nan 8.230 nan 0.000 0.612 193 N N 2.230 120.931 118.700 0.002 0.000 2.664 193 N HA 0.251 4.991 4.740 -0.001 0.000 0.268 193 N C -2.232 173.277 175.510 -0.001 0.000 1.222 193 N CA -0.847 52.203 53.050 0.000 0.000 0.805 193 N CB 1.438 39.923 38.487 -0.004 0.000 1.399 193 N HN 0.224 nan 8.380 nan 0.000 0.547 194 P HA -0.189 nan 4.420 nan 0.000 0.212 194 P C 1.121 178.420 177.300 -0.000 0.000 1.178 194 P CA 1.631 64.732 63.100 0.003 0.000 0.915 194 P CB 0.229 31.931 31.700 0.004 0.000 0.788 195 A N 0.017 122.836 122.820 -0.001 0.000 1.940 195 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 195 A C 2.191 179.772 177.584 -0.005 0.000 1.190 195 A CA 2.511 54.546 52.037 -0.003 0.000 0.647 195 A CB -1.811 17.188 19.000 -0.002 0.000 0.821 195 A HN 0.253 nan 8.150 nan 0.000 0.457 196 A N -0.499 122.317 122.820 -0.008 0.000 2.276 196 A HA 0.382 4.701 4.320 -0.001 0.000 0.212 196 A C 1.271 178.846 177.584 -0.015 0.000 1.230 196 A CA 1.277 53.306 52.037 -0.012 0.000 0.844 196 A CB -1.145 17.846 19.000 -0.015 0.000 0.860 196 A HN 1.955 nan 8.150 nan 0.000 0.486 197 S N -1.395 114.298 115.700 -0.010 0.000 3.533 197 S HA -0.215 4.255 4.470 -0.001 0.000 0.347 197 S C 0.838 175.427 174.600 -0.017 0.000 1.101 197 S CA 1.167 59.361 58.200 -0.009 0.000 1.009 197 S CB -2.784 60.410 63.200 -0.010 0.000 0.916 197 S HN 0.637 nan 8.310 nan 0.000 0.496 198 I N -0.927 119.632 120.570 -0.018 0.000 2.385 198 I HA 0.146 4.316 4.170 -0.001 0.000 0.244 198 I C 1.922 178.030 176.117 -0.014 0.000 1.089 198 I CA 0.330 61.613 61.300 -0.029 0.000 1.410 198 I CB -1.635 36.348 38.000 -0.029 0.000 1.117 198 I HN 0.596 nan 8.210 nan 0.000 0.429 199 c N 0.000 118.601 118.600 0.002 0.000 2.653 199 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.339 56.329 0.017 0.000 1.963 199 c CB 0.000 42.522 42.510 0.020 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568