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 2qp1_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.067 52.037 0.049 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 K N 0.647 121.047 120.400 0.000 0.000 2.015 2 K HA -0.117 4.203 4.320 0.000 0.000 0.216 2 K C 1.758 178.362 176.600 0.007 0.000 1.052 2 K CA 1.921 58.214 56.287 0.011 0.000 0.937 2 K CB -0.413 32.098 32.500 0.020 0.000 0.719 2 K HN 0.393 nan 8.250 nan 0.000 0.446 3 L N 0.754 121.948 121.223 -0.048 0.000 2.042 3 L HA -0.225 4.115 4.340 0.000 0.000 0.210 3 L C 2.381 179.046 176.870 -0.342 0.000 1.076 3 L CA 2.121 56.894 54.840 -0.111 0.000 0.749 3 L CB -0.898 41.169 42.059 0.014 0.000 0.893 3 L HN 0.411 nan 8.230 nan 0.000 0.432 4 H N 0.584 119.069 119.070 -0.975 0.000 2.289 4 H HA -0.187 4.369 4.556 0.000 0.000 0.296 4 H C 1.830 176.831 175.328 -0.545 0.000 1.091 4 H CA 2.323 57.450 56.048 -1.534 0.000 1.274 4 H CB -0.118 28.805 29.762 -1.399 0.000 1.364 4 H HN 0.383 nan 8.280 nan 0.000 0.490 5 D N -0.520 119.651 120.400 -0.381 0.000 2.084 5 D HA -0.198 4.442 4.640 0.000 0.000 0.194 5 D C 2.097 178.380 176.300 -0.028 0.000 0.990 5 D CA 1.311 55.162 54.000 -0.249 0.000 0.826 5 D CB -1.132 39.591 40.800 -0.129 0.000 0.971 5 D HN 0.441 nan 8.370 nan 0.000 0.453 6 Y N 0.465 120.746 120.300 -0.032 0.000 2.228 6 Y HA -0.362 4.188 4.550 0.000 0.000 0.285 6 Y C 2.223 178.275 175.900 0.254 0.000 1.178 6 Y CA 1.322 59.491 58.100 0.116 0.000 1.202 6 Y CB -0.421 38.147 38.460 0.181 0.000 0.974 6 Y HN -0.017 nan 8.280 nan 0.000 0.527 7 Y N 1.095 121.603 120.300 0.347 0.000 2.049 7 Y HA -0.287 4.263 4.550 0.000 0.000 0.277 7 Y C 2.388 178.388 175.900 0.167 0.000 1.143 7 Y CA 2.311 60.663 58.100 0.421 0.000 1.115 7 Y CB -0.573 38.097 38.460 0.351 0.000 0.975 7 Y HN -0.071 nan 8.280 nan 0.000 0.487 8 K N 0.457 120.904 120.400 0.078 0.000 2.074 8 K HA -0.165 4.155 4.320 0.000 0.000 0.209 8 K C 1.318 177.858 176.600 -0.100 0.000 1.048 8 K CA 1.687 57.940 56.287 -0.057 0.000 0.926 8 K CB -0.758 31.713 32.500 -0.048 0.000 0.713 8 K HN 0.435 nan 8.250 nan 0.000 0.444 9 D N 0.631 120.966 120.400 -0.108 0.000 1.761 9 D HA -0.123 4.517 4.640 0.000 0.000 0.299 9 D C 1.786 177.953 176.300 -0.221 0.000 1.042 9 D CA 0.386 54.285 54.000 -0.168 0.000 0.906 9 D CB -0.531 40.143 40.800 -0.211 0.000 1.328 9 D HN 0.043 nan 8.370 nan 0.000 0.486 10 E N 0.817 120.777 120.200 -0.400 0.000 2.065 10 E HA -0.135 4.215 4.350 0.000 0.000 0.201 10 E C 1.111 177.601 176.600 -0.183 0.000 1.016 10 E CA 0.801 56.981 56.400 -0.367 0.000 0.818 10 E CB -0.275 29.000 29.700 -0.708 0.000 0.749 10 E HN 0.053 nan 8.360 nan 0.000 0.453 11 V N 0.124 119.970 119.914 -0.112 0.000 3.960 11 V HA -0.112 4.008 4.120 0.000 0.000 0.274 11 V C 2.205 178.198 176.094 -0.168 0.000 0.973 11 V CA 0.459 62.729 62.300 -0.050 0.000 0.981 11 V CB 0.190 32.062 31.823 0.081 0.000 1.222 11 V HN 0.372 nan 8.190 nan 0.000 0.437 12 V N -0.678 119.069 119.914 -0.280 0.000 0.657 12 V HA -0.495 3.625 4.120 0.000 0.000 0.092 12 V C 2.215 178.270 176.094 -0.065 0.000 1.242 12 V CA 3.319 65.478 62.300 -0.236 0.000 3.205 12 V CB -2.027 29.628 31.823 -0.280 0.000 0.430 12 V HN 1.105 nan 8.190 nan 0.000 0.421 13 K N 1.401 121.759 120.400 -0.070 0.000 2.074 13 K HA -0.231 4.089 4.320 0.000 0.000 0.209 13 K C 1.912 178.497 176.600 -0.024 0.000 1.048 13 K CA 2.320 58.586 56.287 -0.036 0.000 0.926 13 K CB -0.421 32.049 32.500 -0.051 0.000 0.713 13 K HN 0.558 nan 8.250 nan 0.000 0.444 14 K N 1.553 121.932 120.400 -0.035 0.000 2.103 14 K HA -0.105 4.215 4.320 0.000 0.000 0.207 14 K C 1.899 178.497 176.600 -0.004 0.000 1.048 14 K CA 1.524 57.796 56.287 -0.024 0.000 0.930 14 K CB -0.097 32.394 32.500 -0.016 0.000 0.716 14 K HN 0.405 nan 8.250 nan 0.000 0.444 15 L N -0.137 121.120 121.223 0.057 0.000 2.307 15 L HA -0.014 4.326 4.340 0.000 0.000 0.211 15 L C 2.330 179.292 176.870 0.154 0.000 1.099 15 L CA -0.014 54.938 54.840 0.186 0.000 0.816 15 L CB -0.476 41.785 42.059 0.337 0.000 0.952 15 L HN -0.033 nan 8.230 nan 0.000 0.455 16 M N 0.612 120.273 119.600 0.103 0.000 2.337 16 M HA -0.128 4.352 4.480 0.000 0.000 0.261 16 M C 2.051 178.359 176.300 0.012 0.000 1.067 16 M CA 1.974 57.326 55.300 0.087 0.000 1.074 16 M CB -1.449 31.184 32.600 0.055 0.000 1.395 16 M HN 0.514 nan 8.290 nan 0.000 0.431 17 T N -4.844 109.688 114.554 -0.038 0.000 2.955 17 T HA 0.157 4.507 4.350 0.000 0.000 0.251 17 T C 1.599 176.192 174.700 -0.177 0.000 1.002 17 T CA -0.212 61.838 62.100 -0.084 0.000 0.970 17 T CB 0.285 69.110 68.868 -0.071 0.000 1.091 17 T HN 0.059 nan 8.240 nan 0.000 0.495 18 E N 1.332 121.380 120.200 -0.253 0.000 2.058 18 E HA -0.040 4.310 4.350 0.000 0.000 0.194 18 E C 0.918 177.013 176.600 -0.842 0.000 0.997 18 E CA 1.370 57.420 56.400 -0.583 0.000 0.801 18 E CB -0.202 29.049 29.700 -0.748 0.000 0.746 18 E HN 0.713 nan 8.360 nan 0.000 0.450 19 F N -1.319 118.447 119.950 -0.306 0.000 2.767 19 F HA 0.245 4.772 4.527 0.000 0.000 0.323 19 F C 0.457 176.009 175.800 -0.413 0.000 1.091 19 F CA -0.254 57.490 58.000 -0.425 0.000 1.192 19 F CB -0.108 38.434 39.000 -0.764 0.000 1.056 19 F HN -0.144 nan 8.300 nan 0.000 0.571 20 N N 0.663 119.265 118.700 -0.164 0.000 2.726 20 N HA -0.245 4.495 4.740 0.000 0.000 0.253 20 N C -0.861 174.645 175.510 -0.007 0.000 1.059 20 N CA 0.099 53.108 53.050 -0.070 0.000 0.701 20 N CB -1.534 36.927 38.487 -0.043 0.000 0.899 20 N HN 0.170 nan 8.380 nan 0.000 0.548 21 Y N 0.203 120.571 120.300 0.114 0.000 2.330 21 Y HA 0.203 4.753 4.550 0.000 0.000 0.341 21 Y C 1.859 177.789 175.900 0.050 0.000 1.278 21 Y CA -0.326 57.820 58.100 0.078 0.000 1.453 21 Y CB 0.439 38.942 38.460 0.071 0.000 1.342 21 Y HN 0.304 nan 8.280 nan 0.000 0.590 22 N N -0.181 118.660 118.700 0.235 0.000 2.236 22 N HA 0.081 4.821 4.740 0.000 0.000 0.196 22 N C -0.505 175.060 175.510 0.091 0.000 1.114 22 N CA 0.168 53.294 53.050 0.125 0.000 0.859 22 N CB 0.925 39.468 38.487 0.093 0.000 0.982 22 N HN 0.332 nan 8.380 nan 0.000 0.493 23 S N -0.813 114.945 115.700 0.097 0.000 2.578 23 S HA 0.084 4.554 4.470 0.000 0.000 0.285 23 S C 0.284 174.904 174.600 0.034 0.000 1.126 23 S CA -0.646 57.585 58.200 0.052 0.000 0.878 23 S CB 1.044 64.261 63.200 0.028 0.000 1.091 23 S HN -0.183 nan 8.310 nan 0.000 0.450 24 V N 4.521 124.460 119.914 0.041 0.000 2.688 24 V HA -0.056 4.064 4.120 0.000 0.000 0.256 24 V C 1.751 177.869 176.094 0.040 0.000 1.084 24 V CA 2.255 64.583 62.300 0.047 0.000 1.103 24 V CB -0.583 31.279 31.823 0.065 0.000 0.688 24 V HN 0.872 nan 8.190 nan 0.000 0.480 25 M N -0.479 119.131 119.600 0.017 0.000 2.740 25 M HA 0.041 4.521 4.480 0.000 0.000 0.230 25 M C 1.579 177.834 176.300 -0.075 0.000 1.100 25 M CA 1.192 56.492 55.300 0.001 0.000 1.047 25 M CB -0.475 32.129 32.600 0.006 0.000 1.652 25 M HN 0.435 nan 8.290 nan 0.000 0.528 26 Q N -1.313 118.386 119.800 -0.168 0.000 2.534 26 Q HA 0.188 4.528 4.340 0.000 0.000 0.252 26 Q C 0.177 175.769 176.000 -0.681 0.000 0.850 26 Q CA 0.039 55.583 55.803 -0.432 0.000 0.974 26 Q CB 0.838 29.258 28.738 -0.530 0.000 1.205 26 Q HN 0.321 nan 8.270 nan 0.000 0.593 27 V N 2.012 121.649 119.914 -0.462 0.000 2.539 27 V HA 0.100 4.220 4.120 0.000 0.000 0.300 27 V C -2.513 173.606 176.094 0.041 0.000 1.019 27 V CA -1.321 60.883 62.300 -0.161 0.000 1.160 27 V CB -0.368 31.529 31.823 0.124 0.000 0.901 27 V HN 0.058 nan 8.190 nan 0.000 0.481 28 P HA 0.047 nan 4.420 nan 0.000 0.242 28 P C -0.347 177.109 177.300 0.260 0.000 1.116 28 P CA 0.598 63.760 63.100 0.103 0.000 0.954 28 P CB -0.046 31.709 31.700 0.091 0.000 0.908 29 R N 2.057 122.669 120.500 0.187 0.000 2.490 29 R HA 0.315 4.655 4.340 0.000 0.000 0.278 29 R C -0.223 176.050 176.300 -0.045 0.000 1.069 29 R CA -0.825 55.322 56.100 0.080 0.000 1.080 29 R CB 0.177 30.527 30.300 0.083 0.000 1.030 29 R HN 0.141 nan 8.270 nan 0.000 0.491 30 V N 1.914 121.728 119.914 -0.166 0.000 2.485 30 V HA 0.030 4.150 4.120 0.000 0.000 0.287 30 V C 0.458 176.334 176.094 -0.364 0.000 1.022 30 V CA 0.149 62.271 62.300 -0.297 0.000 1.067 30 V CB 0.344 31.812 31.823 -0.593 0.000 0.967 30 V HN 0.636 nan 8.190 nan 0.000 0.479 31 E N 6.901 126.944 120.200 -0.262 0.000 2.400 31 E HA 0.267 4.617 4.350 0.000 0.000 0.232 31 E C -0.021 176.438 176.600 -0.236 0.000 0.988 31 E CA -0.740 55.527 56.400 -0.223 0.000 0.823 31 E CB 0.070 29.697 29.700 -0.123 0.000 1.246 31 E HN 0.658 nan 8.360 nan 0.000 0.441 32 K N 3.230 123.433 120.400 -0.329 0.000 7.247 32 K HA -0.226 4.094 4.320 0.000 0.000 0.645 32 K C -1.055 175.415 176.600 -0.217 0.000 2.569 32 K CA 0.844 56.963 56.287 -0.280 0.000 1.924 32 K CB -1.038 31.346 32.500 -0.194 0.000 1.930 32 K HN 0.549 nan 8.250 nan 0.000 0.292 33 I N 2.849 123.297 120.570 -0.204 0.000 3.156 33 I HA 0.153 4.323 4.170 0.000 0.000 0.306 33 I C 2.057 178.106 176.117 -0.114 0.000 1.048 33 I CA 0.279 61.509 61.300 -0.117 0.000 1.207 33 I CB 1.158 39.132 38.000 -0.044 0.000 1.456 33 I HN 0.960 nan 8.210 nan 0.000 0.616 34 T N -0.062 114.444 114.554 -0.080 0.000 3.272 34 T HA 0.391 4.741 4.350 0.000 0.000 0.247 34 T C 0.357 174.992 174.700 -0.108 0.000 0.990 34 T CA -0.301 61.749 62.100 -0.083 0.000 1.213 34 T CB -0.016 68.828 68.868 -0.039 0.000 1.124 34 T HN 0.378 nan 8.240 nan 0.000 0.401 35 L N 1.690 122.868 121.223 -0.074 0.000 0.595 35 L HA -0.167 4.173 4.340 0.000 0.000 0.356 35 L C 0.451 177.292 176.870 -0.048 0.000 1.004 35 L CA 0.464 55.257 54.840 -0.078 0.000 1.223 35 L CB -0.466 41.476 42.059 -0.195 0.000 0.049 35 L HN 0.653 nan 8.230 nan 0.000 0.097 36 N N 1.978 120.667 118.700 -0.018 0.000 2.995 36 N HA 0.141 4.881 4.740 0.000 0.000 0.254 36 N C 1.021 176.527 175.510 -0.007 0.000 0.967 36 N CA 0.595 53.637 53.050 -0.013 0.000 1.054 36 N CB 0.277 38.764 38.487 -0.000 0.000 1.615 36 N HN 0.687 nan 8.380 nan 0.000 0.766 37 M N 0.117 119.721 119.600 0.007 0.000 2.843 37 M HA -0.141 4.339 4.480 0.000 0.000 0.171 37 M C -0.396 175.902 176.300 -0.004 0.000 0.656 37 M CA 0.796 56.101 55.300 0.009 0.000 0.629 37 M CB -1.699 30.909 32.600 0.014 0.000 2.287 37 M HN 0.291 nan 8.290 nan 0.000 0.348 38 G N 0.674 109.470 108.800 -0.007 0.000 2.299 38 G HA2 0.324 4.284 3.960 0.000 0.000 0.256 38 G HA3 0.324 4.284 3.960 0.000 0.000 0.256 38 G C 0.354 175.241 174.900 -0.021 0.000 1.259 38 G CA 0.104 45.195 45.100 -0.014 0.000 0.943 38 G HN 0.454 nan 8.290 nan 0.000 0.479 39 V N 2.585 122.482 119.914 -0.030 0.000 3.371 39 V HA 0.498 4.618 4.120 0.000 0.000 0.246 39 V C 1.854 177.912 176.094 -0.060 0.000 1.303 39 V CA 2.156 64.430 62.300 -0.042 0.000 1.156 39 V CB -0.486 31.316 31.823 -0.035 0.000 0.929 39 V HN 1.747 nan 8.190 nan 0.000 0.459 40 G N 0.647 109.419 108.800 -0.047 0.000 2.652 40 G HA2 -0.324 3.636 3.960 0.000 0.000 0.278 40 G HA3 -0.324 3.636 3.960 0.000 0.000 0.278 40 G C 0.451 175.319 174.900 -0.052 0.000 1.263 40 G CA 1.031 46.105 45.100 -0.043 0.000 0.966 40 G HN 0.778 nan 8.290 nan 0.000 0.544 41 E N -1.543 118.629 120.200 -0.047 0.000 4.540 41 E HA -0.337 4.013 4.350 0.000 0.000 0.175 41 E C 2.270 178.840 176.600 -0.050 0.000 1.236 41 E CA 3.475 59.853 56.400 -0.036 0.000 2.396 41 E CB -1.974 27.700 29.700 -0.044 0.000 1.797 41 E HN 2.599 nan 8.360 nan 0.000 0.437 42 A N 0.840 123.577 122.820 -0.137 0.000 4.920 42 A HA -0.406 3.914 4.320 0.000 0.000 0.357 42 A C 1.667 179.114 177.584 -0.229 0.000 1.642 42 A CA 3.420 55.275 52.037 -0.302 0.000 0.716 42 A CB -2.015 16.511 19.000 -0.791 0.000 1.508 42 A HN 0.761 nan 8.150 nan 0.000 0.443 43 I N 0.428 120.866 120.570 -0.220 0.000 2.623 43 I HA -0.095 4.075 4.170 0.000 0.000 0.261 43 I C 2.492 178.594 176.117 -0.024 0.000 1.204 43 I CA 2.011 63.270 61.300 -0.069 0.000 1.444 43 I CB -0.389 37.657 38.000 0.076 0.000 1.094 43 I HN 0.723 nan 8.210 nan 0.000 0.451 44 A N -0.362 122.445 122.820 -0.022 0.000 1.908 44 A HA -0.294 4.026 4.320 0.000 0.000 0.218 44 A C 2.114 179.686 177.584 -0.021 0.000 1.181 44 A CA 2.356 54.387 52.037 -0.010 0.000 0.627 44 A CB -0.289 18.703 19.000 -0.013 0.000 0.818 44 A HN 0.680 nan 8.150 nan 0.000 0.445 45 D N -4.436 115.941 120.400 -0.039 0.000 1.926 45 D HA -0.046 4.594 4.640 0.000 0.000 0.677 45 D C 0.579 176.850 176.300 -0.048 0.000 0.730 45 D CA 0.853 54.832 54.000 -0.035 0.000 1.200 45 D CB -0.170 40.615 40.800 -0.026 0.000 1.355 45 D HN 0.202 nan 8.370 nan 0.000 0.422 46 K N 0.250 120.610 120.400 -0.067 0.000 6.035 46 K HA -0.289 4.031 4.320 0.000 0.000 0.451 46 K C 1.261 177.828 176.600 -0.055 0.000 0.399 46 K CA 2.147 58.388 56.287 -0.076 0.000 1.899 46 K CB -1.235 31.218 32.500 -0.079 0.000 0.814 46 K HN -0.009 nan 8.250 nan 0.000 0.694 47 K N 1.439 121.814 120.400 -0.042 0.000 2.362 47 K HA 0.041 4.361 4.320 0.000 0.000 0.200 47 K C 1.606 178.189 176.600 -0.029 0.000 1.046 47 K CA 1.328 57.596 56.287 -0.032 0.000 0.952 47 K CB -0.117 32.368 32.500 -0.025 0.000 0.753 47 K HN 0.601 nan 8.250 nan 0.000 0.466 48 L N -1.298 119.906 121.223 -0.031 0.000 2.650 48 L HA 0.128 4.468 4.340 0.000 0.000 0.235 48 L C 1.269 178.122 176.870 -0.029 0.000 1.149 48 L CA 0.504 55.328 54.840 -0.027 0.000 0.887 48 L CB -0.142 41.901 42.059 -0.026 0.000 1.021 48 L HN 0.084 nan 8.230 nan 0.000 0.441 49 L N 0.822 122.024 121.223 -0.035 0.000 2.453 49 L HA 0.051 4.391 4.340 0.000 0.000 0.190 49 L C 2.097 178.950 176.870 -0.028 0.000 1.093 49 L CA 1.400 56.219 54.840 -0.035 0.000 0.834 49 L CB -0.506 41.524 42.059 -0.048 0.000 1.090 49 L HN 0.405 nan 8.230 nan 0.000 0.489 50 D N -0.273 120.109 120.400 -0.029 0.000 2.190 50 D HA -0.275 4.365 4.640 0.000 0.000 0.200 50 D C 1.402 177.691 176.300 -0.018 0.000 0.992 50 D CA 1.618 55.604 54.000 -0.024 0.000 0.854 50 D CB -0.697 40.088 40.800 -0.025 0.000 0.936 50 D HN 0.544 nan 8.370 nan 0.000 0.462 51 N N 1.024 119.714 118.700 -0.016 0.000 2.142 51 N HA -0.062 4.678 4.740 0.000 0.000 0.186 51 N C 1.967 177.475 175.510 -0.004 0.000 1.023 51 N CA 1.057 54.101 53.050 -0.010 0.000 0.852 51 N CB -0.110 38.371 38.487 -0.011 0.000 0.998 51 N HN 0.208 nan 8.380 nan 0.000 0.424 52 A N 0.806 123.622 122.820 -0.007 0.000 2.119 52 A HA 0.200 4.520 4.320 0.000 0.000 0.217 52 A C 2.161 179.744 177.584 -0.001 0.000 1.153 52 A CA 1.076 53.113 52.037 -0.001 0.000 0.692 52 A CB -0.332 18.664 19.000 -0.007 0.000 0.799 52 A HN 0.343 nan 8.150 nan 0.000 0.458 53 A N 0.179 122.994 122.820 -0.009 0.000 1.832 53 A HA 0.279 4.599 4.320 0.000 0.000 0.214 53 A C 2.477 180.055 177.584 -0.009 0.000 1.204 53 A CA 1.620 53.649 52.037 -0.013 0.000 0.606 53 A CB -1.206 17.783 19.000 -0.019 0.000 0.849 53 A HN 1.016 nan 8.150 nan 0.000 0.445 54 A N -0.495 122.321 122.820 -0.008 0.000 2.019 54 A HA -0.191 4.129 4.320 0.000 0.000 0.219 54 A C 1.859 179.447 177.584 0.008 0.000 1.164 54 A CA 1.924 53.957 52.037 -0.005 0.000 0.644 54 A CB -0.593 18.403 19.000 -0.008 0.000 0.805 54 A HN 0.571 nan 8.150 nan 0.000 0.449 55 D N -0.357 120.054 120.400 0.018 0.000 2.144 55 D HA -0.130 4.510 4.640 0.000 0.000 0.200 55 D C 1.766 178.105 176.300 0.065 0.000 0.978 55 D CA 0.899 54.927 54.000 0.047 0.000 0.833 55 D CB -0.082 40.746 40.800 0.046 0.000 0.961 55 D HN 0.284 nan 8.370 nan 0.000 0.470 56 L N 0.848 122.091 121.223 0.034 0.000 2.095 56 L HA 0.076 4.417 4.340 0.000 0.000 0.204 56 L C 2.287 179.147 176.870 -0.017 0.000 1.080 56 L CA 1.253 56.103 54.840 0.017 0.000 0.759 56 L CB -1.263 40.790 42.059 -0.010 0.000 0.914 56 L HN -0.044 nan 8.230 nan 0.000 0.439 57 A N -0.740 122.069 122.820 -0.018 0.000 2.225 57 A HA 0.009 4.329 4.320 0.000 0.000 0.215 57 A C 2.218 179.788 177.584 -0.023 0.000 1.164 57 A CA 1.308 53.328 52.037 -0.030 0.000 0.710 57 A CB -0.470 18.515 19.000 -0.024 0.000 0.780 57 A HN 0.485 nan 8.150 nan 0.000 0.473 58 A N -0.453 122.365 122.820 -0.004 0.000 2.044 58 A HA 0.258 4.578 4.320 0.000 0.000 0.213 58 A C 1.896 179.467 177.584 -0.021 0.000 1.169 58 A CA 0.781 52.820 52.037 0.004 0.000 0.724 58 A CB -0.236 18.788 19.000 0.039 0.000 0.840 58 A HN 0.454 nan 8.150 nan 0.000 0.463 59 I N 0.323 120.873 120.570 -0.034 0.000 2.400 59 I HA -0.034 4.136 4.170 0.000 0.000 0.248 59 I C 1.054 177.104 176.117 -0.112 0.000 1.109 59 I CA 0.894 62.114 61.300 -0.133 0.000 1.425 59 I CB -0.129 37.826 38.000 -0.075 0.000 1.094 59 I HN 0.350 nan 8.210 nan 0.000 0.425 60 S N 0.492 116.117 115.700 -0.125 0.000 2.532 60 S HA 0.591 5.061 4.470 0.000 0.000 0.301 60 S C 0.242 174.796 174.600 -0.077 0.000 1.083 60 S CA -0.605 57.513 58.200 -0.136 0.000 1.025 60 S CB 1.738 64.804 63.200 -0.224 0.000 1.056 60 S HN 0.225 nan 8.310 nan 0.000 0.494 61 G N 2.222 110.990 108.800 -0.054 0.000 3.458 61 G HA2 0.475 4.435 3.960 0.000 0.000 0.256 61 G HA3 0.475 4.435 3.960 0.000 0.000 0.256 61 G C -0.190 174.685 174.900 -0.041 0.000 0.938 61 G CA -0.571 44.507 45.100 -0.036 0.000 1.890 61 G HN 0.798 nan 8.290 nan 0.000 0.639 62 Q N -0.268 119.501 119.800 -0.051 0.000 2.468 62 Q HA 0.239 4.579 4.340 0.000 0.000 0.263 62 Q C -1.013 174.957 176.000 -0.049 0.000 0.979 62 Q CA -1.114 54.659 55.803 -0.049 0.000 0.932 62 Q CB 1.410 30.112 28.738 -0.060 0.000 1.462 62 Q HN 0.166 nan 8.270 nan 0.000 0.403 63 K N 2.659 123.036 120.400 -0.039 0.000 2.405 63 K HA 0.106 4.426 4.320 0.000 0.000 0.276 63 K C -2.132 174.444 176.600 -0.041 0.000 1.099 63 K CA -0.646 55.619 56.287 -0.035 0.000 1.120 63 K CB 0.037 32.519 32.500 -0.029 0.000 0.877 63 K HN 0.308 nan 8.250 nan 0.000 0.472 64 P HA -0.058 nan 4.420 nan 0.000 0.268 64 P C -1.111 176.167 177.300 -0.036 0.000 1.205 64 P CA -0.290 62.784 63.100 -0.043 0.000 0.771 64 P CB 0.499 32.176 31.700 -0.038 0.000 0.858 65 L N 5.250 126.450 121.223 -0.038 0.000 2.270 65 L HA 0.376 4.716 4.340 0.000 0.000 0.286 65 L C -0.266 176.588 176.870 -0.027 0.000 1.059 65 L CA -0.481 54.340 54.840 -0.031 0.000 0.839 65 L CB -0.153 41.887 42.059 -0.032 0.000 1.221 65 L HN 0.316 nan 8.230 nan 0.000 0.431 66 I N 5.587 126.142 120.570 -0.024 0.000 2.494 66 I HA 0.121 4.291 4.170 0.000 0.000 0.289 66 I C 0.496 176.604 176.117 -0.016 0.000 1.106 66 I CA -0.025 61.262 61.300 -0.021 0.000 1.369 66 I CB 0.382 38.368 38.000 -0.023 0.000 1.410 66 I HN 0.841 nan 8.210 nan 0.000 0.523 67 T N 4.138 118.685 114.554 -0.013 0.000 2.828 67 T HA 0.442 4.792 4.350 0.000 0.000 0.290 67 T C -0.160 174.543 174.700 0.005 0.000 1.019 67 T CA -0.622 61.475 62.100 -0.005 0.000 1.031 67 T CB 1.518 70.383 68.868 -0.004 0.000 1.001 67 T HN 0.543 nan 8.240 nan 0.000 0.531 68 K N 0.097 120.506 120.400 0.015 0.000 2.400 68 K HA 0.787 5.107 4.320 0.000 0.000 0.246 68 K C 0.332 176.958 176.600 0.044 0.000 0.995 68 K CA -0.574 55.734 56.287 0.034 0.000 0.840 68 K CB 1.587 34.107 32.500 0.034 0.000 1.293 68 K HN 0.885 nan 8.250 nan 0.000 0.445 69 A N 0.755 123.617 122.820 0.071 0.000 2.262 69 A HA 0.318 4.638 4.320 0.000 0.000 0.275 69 A C 0.826 178.436 177.584 0.043 0.000 1.402 69 A CA 0.780 52.855 52.037 0.063 0.000 0.817 69 A CB 0.157 19.206 19.000 0.082 0.000 1.271 69 A HN 0.728 nan 8.150 nan 0.000 0.520 70 R N -2.098 118.422 120.500 0.034 0.000 2.707 70 R HA 0.063 4.403 4.340 0.000 0.000 0.101 70 R C 1.410 177.719 176.300 0.015 0.000 0.851 70 R CA 0.819 56.932 56.100 0.023 0.000 2.367 70 R CB -0.581 29.730 30.300 0.018 0.000 1.548 70 R HN 0.732 nan 8.270 nan 0.000 0.505 71 K N 1.131 121.540 120.400 0.015 0.000 2.365 71 K HA 0.043 4.363 4.320 0.000 0.000 0.197 71 K C 0.766 177.362 176.600 -0.006 0.000 1.042 71 K CA 1.352 57.643 56.287 0.006 0.000 0.987 71 K CB 0.144 32.650 32.500 0.011 0.000 0.779 71 K HN 0.212 nan 8.250 nan 0.000 0.484 72 S N -0.936 114.758 115.700 -0.009 0.000 3.844 72 S HA -0.217 4.253 4.470 0.000 0.000 0.256 72 S C 0.267 174.827 174.600 -0.066 0.000 1.740 72 S CA 1.554 59.728 58.200 -0.042 0.000 3.913 72 S CB -1.602 61.580 63.200 -0.030 0.000 0.658 72 S HN 0.148 nan 8.310 nan 0.000 0.463 73 V N 3.107 122.991 119.914 -0.050 0.000 2.788 73 V HA 0.505 4.625 4.120 0.000 0.000 0.307 73 V C 0.625 176.688 176.094 -0.053 0.000 1.069 73 V CA 0.819 63.083 62.300 -0.060 0.000 1.173 73 V CB 0.223 32.016 31.823 -0.051 0.000 0.925 73 V HN 1.389 nan 8.190 nan 0.000 0.492 74 A N 3.108 125.875 122.820 -0.088 0.000 2.597 74 A HA 0.657 4.977 4.320 0.000 0.000 0.292 74 A C 0.614 177.969 177.584 -0.382 0.000 1.057 74 A CA -0.116 51.837 52.037 -0.139 0.000 0.674 74 A CB 0.766 19.857 19.000 0.151 0.000 1.278 74 A HN 1.135 nan 8.150 nan 0.000 0.416 75 G N -0.593 107.710 108.800 -0.829 0.000 3.186 75 G HA2 0.350 4.310 3.960 0.000 0.000 0.214 75 G HA3 0.350 4.310 3.960 0.000 0.000 0.214 75 G C 0.251 174.586 174.900 -0.942 0.000 1.222 75 G CA 1.446 46.040 45.100 -0.843 0.000 0.921 75 G HN 0.553 nan 8.290 nan 0.000 0.504 76 F N -1.494 118.433 119.950 -0.038 0.000 2.017 76 F HA 0.488 5.015 4.527 0.000 0.000 0.245 76 F C 1.236 177.002 175.800 -0.057 0.000 1.060 76 F CA 0.232 58.215 58.000 -0.028 0.000 1.231 76 F CB 0.256 39.249 39.000 -0.012 0.000 1.527 76 F HN 0.046 nan 8.300 nan 0.000 0.636 77 K N -0.463 120.005 120.400 0.113 0.000 2.914 77 K HA 0.370 4.690 4.320 0.000 0.000 0.306 77 K C -1.408 174.997 176.600 -0.326 0.000 2.946 77 K CA 0.129 56.358 56.287 -0.096 0.000 1.551 77 K CB -0.500 31.963 32.500 -0.061 0.000 3.258 77 K HN -0.004 nan 8.250 nan 0.000 0.397 78 I N 1.570 121.565 120.570 -0.958 0.000 8.603 78 I HA -0.185 3.985 4.170 0.000 0.000 0.126 78 I C -0.872 174.819 176.117 -0.709 0.000 1.853 78 I CA 1.195 61.642 61.300 -1.422 0.000 2.050 78 I CB -0.329 37.398 38.000 -0.454 0.000 3.850 78 I HN 0.437 nan 8.210 nan 0.000 0.173 79 R N 4.539 124.738 120.500 -0.501 0.000 3.050 79 R HA 0.404 4.744 4.340 0.000 0.000 0.275 79 R C 0.720 177.059 176.300 0.064 0.000 1.373 79 R CA -0.496 55.575 56.100 -0.048 0.000 1.612 79 R CB 0.847 31.213 30.300 0.109 0.000 1.218 79 R HN 0.600 nan 8.270 nan 0.000 0.621 80 Q N 0.182 119.991 119.800 0.015 0.000 1.920 80 Q HA -0.329 4.011 4.340 0.000 0.000 0.239 80 Q C 1.407 177.461 176.000 0.090 0.000 2.739 80 Q CA 2.585 58.414 55.803 0.043 0.000 0.504 80 Q CB -1.691 27.068 28.738 0.036 0.000 0.891 80 Q HN 0.594 nan 8.270 nan 0.000 0.524 81 G N -0.904 107.959 108.800 0.106 0.000 2.679 81 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 81 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 81 G C 0.065 175.067 174.900 0.170 0.000 1.267 81 G CA 0.971 46.134 45.100 0.105 0.000 0.799 81 G HN 0.766 nan 8.290 nan 0.000 0.606 82 Y N 1.365 121.668 120.300 0.005 0.000 2.880 82 Y HA -0.125 4.425 4.550 0.000 0.000 0.184 82 Y C -1.791 174.105 175.900 -0.006 0.000 1.568 82 Y CA -0.437 57.665 58.100 0.002 0.000 1.030 82 Y CB -0.807 37.660 38.460 0.011 0.000 1.592 82 Y HN 0.190 nan 8.280 nan 0.000 0.324 83 P HA 0.001 nan 4.420 nan 0.000 0.264 83 P C 0.003 177.291 177.300 -0.021 0.000 1.193 83 P CA 0.456 63.544 63.100 -0.021 0.000 0.763 83 P CB 0.793 32.459 31.700 -0.057 0.000 0.810 84 I N 1.991 122.562 120.570 0.002 0.000 4.056 84 I HA 0.343 4.513 4.170 0.000 0.000 0.232 84 I C 1.547 177.651 176.117 -0.022 0.000 1.031 84 I CA 1.029 62.327 61.300 -0.004 0.000 1.571 84 I CB -0.911 37.093 38.000 0.007 0.000 1.470 84 I HN 0.434 nan 8.210 nan 0.000 0.463 85 G N -0.882 107.908 108.800 -0.017 0.000 3.247 85 G HA2 0.541 4.501 3.960 0.000 0.000 0.226 85 G HA3 0.541 4.501 3.960 0.000 0.000 0.226 85 G C -1.596 173.292 174.900 -0.020 0.000 1.220 85 G CA -0.072 45.016 45.100 -0.020 0.000 0.875 85 G HN 0.462 nan 8.290 nan 0.000 0.606 86 C N 0.267 119.555 119.300 -0.021 0.000 2.660 86 C HA 0.577 5.037 4.460 0.000 0.000 0.336 86 C C 1.002 175.972 174.990 -0.032 0.000 1.058 86 C CA -1.235 57.767 59.018 -0.026 0.000 1.368 86 C CB 0.404 28.127 27.740 -0.028 0.000 1.884 86 C HN 1.049 nan 8.230 nan 0.000 0.454 87 K N 2.224 122.604 120.400 -0.034 0.000 1.968 87 K HA 0.094 4.414 4.320 0.000 0.000 0.222 87 K C 0.355 176.916 176.600 -0.065 0.000 1.043 87 K CA 1.465 57.726 56.287 -0.043 0.000 0.991 87 K CB -0.667 31.810 32.500 -0.038 0.000 0.744 87 K HN 1.177 nan 8.250 nan 0.000 0.445 88 V N 1.965 121.837 119.914 -0.069 0.000 5.534 88 V HA -0.207 3.913 4.120 0.000 0.000 0.325 88 V C 0.360 176.381 176.094 -0.122 0.000 0.622 88 V CA 0.543 62.789 62.300 -0.091 0.000 1.198 88 V CB -2.925 28.837 31.823 -0.100 0.000 1.407 88 V HN 0.833 nan 8.190 nan 0.000 0.477 89 T N 2.106 116.596 114.554 -0.106 0.000 2.640 89 T HA 0.598 4.948 4.350 0.000 0.000 0.316 89 T C -0.022 174.587 174.700 -0.152 0.000 1.036 89 T CA -0.551 61.476 62.100 -0.122 0.000 1.009 89 T CB 1.235 70.044 68.868 -0.098 0.000 1.017 89 T HN 0.457 nan 8.240 nan 0.000 0.530 90 L N 1.169 122.295 121.223 -0.162 0.000 2.342 90 L HA 0.569 4.909 4.340 0.000 0.000 0.271 90 L C 0.057 176.834 176.870 -0.155 0.000 1.008 90 L CA -0.826 53.913 54.840 -0.168 0.000 0.818 90 L CB 1.958 43.906 42.059 -0.185 0.000 1.296 90 L HN 0.844 nan 8.230 nan 0.000 0.427 91 R N 1.173 121.595 120.500 -0.129 0.000 2.534 91 R HA 0.455 4.795 4.340 0.000 0.000 0.301 91 R C 0.789 177.018 176.300 -0.118 0.000 0.961 91 R CA -0.177 55.851 56.100 -0.120 0.000 0.871 91 R CB 0.467 30.721 30.300 -0.076 0.000 1.170 91 R HN 0.752 nan 8.270 nan 0.000 0.446 92 G N 2.963 111.665 108.800 -0.165 0.000 3.697 92 G HA2 -0.449 3.511 3.960 0.000 0.000 0.307 92 G HA3 -0.449 3.511 3.960 0.000 0.000 0.307 92 G C 0.994 175.931 174.900 0.062 0.000 1.169 92 G CA 1.415 46.445 45.100 -0.117 0.000 1.169 92 G HN 0.665 nan 8.290 nan 0.000 1.307 93 E N 0.015 120.260 120.200 0.074 0.000 2.007 93 E HA -0.146 4.204 4.350 0.000 0.000 0.203 93 E C 2.642 179.307 176.600 0.110 0.000 1.020 93 E CA 1.443 57.909 56.400 0.111 0.000 0.845 93 E CB -0.505 29.234 29.700 0.064 0.000 0.779 93 E HN 0.417 nan 8.360 nan 0.000 0.466 94 R N 0.401 120.932 120.500 0.051 0.000 2.127 94 R HA -0.081 4.259 4.340 0.000 0.000 0.238 94 R C 2.351 178.696 176.300 0.074 0.000 1.134 94 R CA 1.234 57.364 56.100 0.050 0.000 0.975 94 R CB -0.373 29.926 30.300 -0.002 0.000 0.865 94 R HN 0.246 nan 8.270 nan 0.000 0.447 95 M N -1.108 118.492 119.600 0.001 0.000 2.126 95 M HA -0.276 4.204 4.480 0.000 0.000 0.259 95 M C 1.401 177.723 176.300 0.037 0.000 1.073 95 M CA 1.884 57.137 55.300 -0.078 0.000 1.103 95 M CB -0.427 31.977 32.600 -0.328 0.000 1.284 95 M HN 0.290 nan 8.290 nan 0.000 0.420 96 W N 0.788 122.099 121.300 0.017 0.000 2.374 96 W HA -0.173 4.487 4.660 0.000 0.000 0.288 96 W C 2.407 178.984 176.519 0.096 0.000 1.218 96 W CA 1.250 58.635 57.345 0.066 0.000 1.245 96 W CB -0.920 28.539 29.460 -0.002 0.000 1.126 96 W HN 0.468 nan 8.180 nan 0.000 0.545 97 E N 0.339 120.708 120.200 0.281 0.000 2.051 97 E HA -0.224 4.126 4.350 0.000 0.000 0.192 97 E C 2.072 178.756 176.600 0.140 0.000 0.991 97 E CA 1.219 57.720 56.400 0.168 0.000 0.799 97 E CB -0.921 28.854 29.700 0.124 0.000 0.748 97 E HN 0.207 nan 8.360 nan 0.000 0.449 98 F N 0.703 120.673 119.950 0.033 0.000 2.075 98 F HA -0.191 4.336 4.527 0.000 0.000 0.297 98 F C 2.176 178.001 175.800 0.041 0.000 1.113 98 F CA 1.392 59.386 58.000 -0.011 0.000 1.218 98 F CB -0.798 38.184 39.000 -0.030 0.000 0.984 98 F HN 0.040 nan 8.300 nan 0.000 0.472 99 F N 1.341 121.235 119.950 -0.093 0.000 2.287 99 F HA -0.147 4.380 4.527 0.000 0.000 0.301 99 F C 2.067 177.745 175.800 -0.203 0.000 1.069 99 F CA 1.693 59.584 58.000 -0.182 0.000 1.372 99 F CB -0.568 38.400 39.000 -0.054 0.000 1.056 99 F HN 0.079 nan 8.300 nan 0.000 0.523 100 E N 0.137 120.266 120.200 -0.119 0.000 2.014 100 E HA -0.101 4.249 4.350 0.000 0.000 0.190 100 E C 2.414 178.852 176.600 -0.271 0.000 0.980 100 E CA 1.134 57.424 56.400 -0.183 0.000 0.807 100 E CB -0.408 29.263 29.700 -0.048 0.000 0.770 100 E HN 0.263 nan 8.360 nan 0.000 0.451 101 R N 0.146 120.496 120.500 -0.250 0.000 2.170 101 R HA -0.096 4.244 4.340 0.000 0.000 0.242 101 R C 0.689 176.758 176.300 -0.384 0.000 1.145 101 R CA 0.513 56.450 56.100 -0.272 0.000 0.984 101 R CB -0.263 29.885 30.300 -0.253 0.000 0.869 101 R HN 0.168 nan 8.270 nan 0.000 0.455 102 L N 0.849 121.724 121.223 -0.580 0.000 2.399 102 L HA 0.097 4.437 4.340 0.000 0.000 0.266 102 L C 1.139 177.669 176.870 -0.567 0.000 1.114 102 L CA 0.480 54.949 54.840 -0.620 0.000 0.804 102 L CB 0.934 42.473 42.059 -0.867 0.000 1.146 102 L HN 0.470 nan 8.230 nan 0.000 0.451 103 I N 0.826 121.073 120.570 -0.537 0.000 4.124 103 I HA -0.472 3.698 4.170 0.000 0.000 0.108 103 I C 1.587 177.478 176.117 -0.377 0.000 0.470 103 I CA 1.629 62.594 61.300 -0.558 0.000 1.213 103 I CB -0.796 36.764 38.000 -0.734 0.000 1.074 103 I HN 0.816 nan 8.210 nan 0.000 0.185 104 T N 0.363 114.717 114.554 -0.334 0.000 2.732 104 T HA 0.047 4.397 4.350 0.000 0.000 0.261 104 T C 1.377 175.978 174.700 -0.164 0.000 1.040 104 T CA 2.178 64.144 62.100 -0.222 0.000 1.145 104 T CB 0.037 68.786 68.868 -0.198 0.000 0.866 104 T HN 0.475 nan 8.240 nan 0.000 0.427 105 I N -0.427 120.046 120.570 -0.162 0.000 4.774 105 I HA 0.447 4.617 4.170 0.000 0.000 0.330 105 I C 2.077 178.141 176.117 -0.088 0.000 1.287 105 I CA -0.018 61.221 61.300 -0.102 0.000 1.311 105 I CB -0.552 37.407 38.000 -0.067 0.000 1.315 105 I HN 0.059 nan 8.210 nan 0.000 0.459 106 A N 1.586 124.334 122.820 -0.121 0.000 1.844 106 A HA -0.146 4.174 4.320 0.000 0.000 0.214 106 A C 2.309 179.811 177.584 -0.137 0.000 1.217 106 A CA 2.708 54.712 52.037 -0.056 0.000 0.644 106 A CB -1.201 17.726 19.000 -0.122 0.000 0.850 106 A HN 0.119 nan 8.150 nan 0.000 0.456 107 V N 0.796 120.546 119.914 -0.274 0.000 2.332 107 V HA -0.180 3.940 4.120 0.000 0.000 0.248 107 V C -0.167 175.785 176.094 -0.236 0.000 1.055 107 V CA 2.514 64.574 62.300 -0.400 0.000 1.038 107 V CB -1.853 29.558 31.823 -0.686 0.000 0.651 107 V HN 0.403 nan 8.190 nan 0.000 0.450 108 P HA -0.175 nan 4.420 nan 0.000 0.217 108 P C 1.286 178.593 177.300 0.012 0.000 1.148 108 P CA 1.163 64.257 63.100 -0.010 0.000 0.828 108 P CB -0.135 31.533 31.700 -0.053 0.000 0.783 109 R N 1.032 121.514 120.500 -0.030 0.000 4.624 109 R HA 0.078 4.418 4.340 0.000 0.000 0.214 109 R C 0.559 176.852 176.300 -0.013 0.000 2.026 109 R CA -0.408 55.678 56.100 -0.024 0.000 1.676 109 R CB -1.499 28.779 30.300 -0.038 0.000 1.291 109 R HN 0.254 nan 8.270 nan 0.000 0.739 110 I N -1.013 119.586 120.570 0.049 0.000 3.185 110 I HA -0.153 4.017 4.170 0.000 0.000 0.300 110 I C 0.108 176.251 176.117 0.044 0.000 1.245 110 I CA 0.274 61.636 61.300 0.103 0.000 1.413 110 I CB 0.723 38.863 38.000 0.234 0.000 1.324 110 I HN 0.172 nan 8.210 nan 0.000 0.588 111 R N 1.432 121.961 120.500 0.047 0.000 2.334 111 R HA 0.203 4.543 4.340 0.000 0.000 0.212 111 R C 0.073 176.392 176.300 0.032 0.000 0.897 111 R CA 0.685 56.795 56.100 0.017 0.000 1.056 111 R CB -0.019 30.282 30.300 0.001 0.000 1.046 111 R HN 0.921 nan 8.270 nan 0.000 0.513 112 D N -2.198 118.241 120.400 0.065 0.000 4.276 112 D HA -0.130 4.510 4.640 0.000 0.000 0.222 112 D C -0.900 175.442 176.300 0.070 0.000 0.458 112 D CA -0.378 53.649 54.000 0.045 0.000 0.660 112 D CB -0.845 39.973 40.800 0.030 0.000 1.643 112 D HN 0.004 nan 8.370 nan 0.000 0.106 113 F N 2.455 122.391 119.950 -0.024 0.000 2.460 113 F HA 0.209 4.736 4.527 0.000 0.000 0.413 113 F C 0.407 176.199 175.800 -0.014 0.000 0.967 113 F CA 0.838 58.825 58.000 -0.021 0.000 1.122 113 F CB 0.429 39.404 39.000 -0.041 0.000 0.927 113 F HN -0.074 nan 8.300 nan 0.000 0.527 114 R N 3.934 124.189 120.500 -0.409 0.000 2.688 114 R HA 0.455 4.795 4.340 0.000 0.000 0.396 114 R C -0.717 175.366 176.300 -0.360 0.000 1.081 114 R CA 0.030 55.835 56.100 -0.491 0.000 1.093 114 R CB 0.780 30.958 30.300 -0.203 0.000 1.338 114 R HN 0.985 nan 8.270 nan 0.000 0.613 115 G N 0.702 109.255 108.800 -0.412 0.000 2.693 115 G HA2 0.009 3.969 3.960 0.000 0.000 0.290 115 G HA3 0.009 3.969 3.960 0.000 0.000 0.290 115 G C -2.049 173.143 174.900 0.486 0.000 1.378 115 G CA -1.003 44.155 45.100 0.097 0.000 1.120 115 G HN 0.049 nan 8.290 nan 0.000 0.609 116 L N 2.689 124.318 121.223 0.677 0.000 2.282 116 L HA 0.650 4.990 4.340 0.000 0.000 0.287 116 L C 1.241 178.346 176.870 0.392 0.000 1.075 116 L CA -0.185 54.912 54.840 0.428 0.000 0.839 116 L CB 1.112 43.278 42.059 0.178 0.000 1.219 116 L HN 0.755 nan 8.230 nan 0.000 0.434 117 S N 3.102 118.978 115.700 0.294 0.000 2.643 117 S HA 0.053 4.524 4.470 0.000 0.000 0.310 117 S C 1.193 175.987 174.600 0.323 0.000 1.253 117 S CA 0.486 58.835 58.200 0.249 0.000 1.047 117 S CB 0.511 63.820 63.200 0.181 0.000 0.767 117 S HN 0.776 nan 8.310 nan 0.000 0.498 118 A N 4.527 127.468 122.820 0.200 0.000 2.348 118 A HA 0.288 4.608 4.320 0.000 0.000 0.224 118 A C 1.471 178.884 177.584 -0.285 0.000 1.227 118 A CA -0.172 51.897 52.037 0.052 0.000 0.885 118 A CB 0.084 18.969 19.000 -0.192 0.000 0.933 118 A HN 0.865 nan 8.150 nan 0.000 0.506 119 K N 0.074 120.417 120.400 -0.096 0.000 2.367 119 K HA 0.108 4.428 4.320 0.000 0.000 0.194 119 K C 0.653 177.328 176.600 0.125 0.000 1.027 119 K CA 0.370 56.658 56.287 0.003 0.000 1.075 119 K CB 0.386 32.952 32.500 0.111 0.000 0.845 119 K HN 0.241 nan 8.250 nan 0.000 0.529 120 S N 2.147 117.883 115.700 0.060 0.000 2.494 120 S HA 0.317 4.787 4.470 0.000 0.000 0.312 120 S C -0.492 174.263 174.600 0.258 0.000 1.121 120 S CA -0.693 57.626 58.200 0.198 0.000 1.068 120 S CB -0.928 62.396 63.200 0.208 0.000 1.141 120 S HN 0.302 nan 8.310 nan 0.000 0.527 121 F N 0.388 120.278 119.950 -0.100 0.000 2.985 121 F HA 0.301 4.828 4.527 0.000 0.000 0.332 121 F C -1.588 174.101 175.800 -0.184 0.000 1.126 121 F CA -1.609 56.245 58.000 -0.244 0.000 0.884 121 F CB 0.189 38.679 39.000 -0.851 0.000 1.361 121 F HN 0.147 nan 8.300 nan 0.000 0.450 122 D N 1.234 121.493 120.400 -0.235 0.000 2.350 122 D HA 0.276 4.916 4.640 0.000 0.000 0.249 122 D C 0.904 176.836 176.300 -0.614 0.000 1.119 122 D CA 0.106 53.919 54.000 -0.312 0.000 0.886 122 D CB 1.607 42.303 40.800 -0.173 0.000 1.195 122 D HN 0.912 nan 8.370 nan 0.000 0.437 123 G N 1.092 109.610 108.800 -0.470 0.000 3.094 123 G HA2 -0.184 3.776 3.960 0.000 0.000 0.208 123 G HA3 -0.184 3.776 3.960 0.000 0.000 0.208 123 G C 1.378 176.082 174.900 -0.327 0.000 1.189 123 G CA 0.095 44.912 45.100 -0.472 0.000 0.856 123 G HN 0.244 nan 8.290 nan 0.000 0.510 124 R N -0.271 120.054 120.500 -0.291 0.000 2.195 124 R HA 0.317 4.657 4.340 0.000 0.000 0.197 124 R C 1.339 177.542 176.300 -0.163 0.000 0.990 124 R CA 1.047 57.040 56.100 -0.179 0.000 1.048 124 R CB 0.378 30.602 30.300 -0.127 0.000 0.997 124 R HN 0.306 nan 8.270 nan 0.000 0.502 125 G N 0.449 109.124 108.800 -0.208 0.000 2.325 125 G HA2 -0.080 3.880 3.960 0.000 0.000 0.214 125 G HA3 -0.080 3.880 3.960 0.000 0.000 0.214 125 G C -1.471 173.418 174.900 -0.018 0.000 1.087 125 G CA -0.422 44.617 45.100 -0.102 0.000 0.811 125 G HN 0.323 nan 8.290 nan 0.000 0.486 126 N N -0.423 118.245 118.700 -0.055 0.000 2.369 126 N HA 0.568 5.308 4.740 0.000 0.000 0.287 126 N C -1.268 174.308 175.510 0.110 0.000 1.067 126 N CA -0.683 52.408 53.050 0.068 0.000 0.888 126 N CB 1.322 39.821 38.487 0.019 0.000 1.616 126 N HN 0.142 nan 8.380 nan 0.000 0.482 127 Y N 0.590 121.006 120.300 0.194 0.000 2.310 127 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 127 Y C 0.242 176.239 175.900 0.162 0.000 1.151 127 Y CA -0.293 57.947 58.100 0.232 0.000 1.195 127 Y CB 1.478 40.006 38.460 0.115 0.000 1.210 127 Y HN 0.530 nan 8.280 nan 0.000 0.483 128 S N 3.844 119.729 115.700 0.308 0.000 2.721 128 S HA 0.641 5.111 4.470 0.000 0.000 0.264 128 S C -0.810 173.918 174.600 0.214 0.000 1.161 128 S CA -0.990 57.338 58.200 0.213 0.000 1.113 128 S CB 0.190 63.473 63.200 0.138 0.000 1.079 128 S HN 0.652 nan 8.310 nan 0.000 0.479 129 M N 1.050 120.779 119.600 0.215 0.000 2.598 129 M HA 0.974 5.454 4.480 0.000 0.000 0.317 129 M C -0.209 176.169 176.300 0.131 0.000 1.179 129 M CA -0.682 54.727 55.300 0.183 0.000 0.936 129 M CB 1.888 34.616 32.600 0.213 0.000 1.713 129 M HN 0.522 nan 8.290 nan 0.000 0.460 130 G N 0.660 109.519 108.800 0.098 0.000 2.590 130 G HA2 0.528 4.488 3.960 0.000 0.000 0.310 130 G HA3 0.528 4.488 3.960 0.000 0.000 0.310 130 G C 0.312 175.239 174.900 0.045 0.000 1.347 130 G CA -0.836 44.307 45.100 0.072 0.000 0.963 130 G HN 1.048 nan 8.290 nan 0.000 0.494 131 V N 0.235 120.167 119.914 0.031 0.000 3.217 131 V HA 0.079 4.199 4.120 0.000 0.000 0.264 131 V C 1.818 177.904 176.094 -0.014 0.000 1.135 131 V CA 0.965 63.261 62.300 -0.008 0.000 1.142 131 V CB -0.926 30.882 31.823 -0.026 0.000 0.754 131 V HN 0.937 nan 8.190 nan 0.000 0.484 132 R N 0.180 120.681 120.500 0.003 0.000 4.024 132 R HA -0.226 4.114 4.340 0.000 0.000 0.391 132 R C 0.452 176.741 176.300 -0.018 0.000 1.157 132 R CA 1.817 57.917 56.100 0.000 0.000 1.215 132 R CB -1.346 28.959 30.300 0.008 0.000 1.738 132 R HN 0.888 nan 8.270 nan 0.000 0.566 133 E N 0.811 120.986 120.200 -0.041 0.000 2.879 133 E HA -0.013 4.337 4.350 0.000 0.000 0.345 133 E C -1.264 175.254 176.600 -0.137 0.000 0.955 133 E CA -0.283 56.076 56.400 -0.069 0.000 0.801 133 E CB 0.992 30.657 29.700 -0.058 0.000 1.324 133 E HN 0.160 nan 8.360 nan 0.000 0.417 134 Q N 5.589 125.289 119.800 -0.167 0.000 2.339 134 Q HA -0.029 4.311 4.340 0.000 0.000 0.308 134 Q C 1.280 176.994 176.000 -0.476 0.000 1.097 134 Q CA 0.412 55.998 55.803 -0.362 0.000 1.007 134 Q CB 0.049 28.636 28.738 -0.252 0.000 1.051 134 Q HN 0.706 nan 8.270 nan 0.000 0.381 135 I N 3.374 123.541 120.570 -0.671 0.000 3.233 135 I HA -0.230 3.940 4.170 0.000 0.000 0.287 135 I C 0.323 176.204 176.117 -0.394 0.000 1.329 135 I CA 0.239 61.264 61.300 -0.458 0.000 1.385 135 I CB -0.218 37.566 38.000 -0.361 0.000 1.053 135 I HN 0.708 nan 8.210 nan 0.000 0.525 136 I N -0.688 119.611 120.570 -0.451 0.000 5.588 136 I HA -0.323 3.847 4.170 0.000 0.000 0.194 136 I C 0.874 177.033 176.117 0.070 0.000 1.813 136 I CA 0.568 61.786 61.300 -0.135 0.000 1.983 136 I CB -3.307 34.673 38.000 -0.032 0.000 3.358 136 I HN 0.593 nan 8.210 nan 0.000 0.182 137 F N 1.588 121.571 119.950 0.055 0.000 2.668 137 F HA 0.202 4.729 4.527 0.000 0.000 0.338 137 F C -1.138 174.739 175.800 0.130 0.000 1.194 137 F CA -1.671 56.362 58.000 0.056 0.000 1.385 137 F CB -1.077 37.934 39.000 0.018 0.000 1.088 137 F HN -0.104 nan 8.300 nan 0.000 0.624 138 P HA -0.201 nan 4.420 nan 0.000 0.090 138 P C -0.504 176.938 177.300 0.237 0.000 0.629 138 P CA 1.095 64.378 63.100 0.306 0.000 1.141 138 P CB -0.165 31.620 31.700 0.142 0.000 1.625 139 E N 1.380 121.740 120.200 0.266 0.000 2.355 139 E HA 0.329 4.679 4.350 0.000 0.000 0.261 139 E C 0.359 176.965 176.600 0.009 0.000 0.943 139 E CA -1.453 55.046 56.400 0.165 0.000 0.806 139 E CB 1.218 31.060 29.700 0.237 0.000 1.286 139 E HN 0.063 nan 8.360 nan 0.000 0.424 140 I N 2.711 123.276 120.570 -0.008 0.000 2.996 140 I HA -0.137 4.033 4.170 0.000 0.000 0.285 140 I C 0.360 176.397 176.117 -0.133 0.000 1.173 140 I CA 0.820 62.079 61.300 -0.068 0.000 1.396 140 I CB -0.538 37.442 38.000 -0.034 0.000 1.470 140 I HN 0.405 nan 8.210 nan 0.000 0.586 141 D N 5.526 125.751 120.400 -0.291 0.000 3.082 141 D HA -0.247 4.393 4.640 0.000 0.000 0.234 141 D C 0.960 177.072 176.300 -0.312 0.000 1.159 141 D CA 0.607 54.349 54.000 -0.430 0.000 0.875 141 D CB -0.009 40.667 40.800 -0.205 0.000 0.946 141 D HN 0.606 nan 8.370 nan 0.000 0.411 142 Y N 0.962 121.282 120.300 0.034 0.000 2.073 142 Y HA -0.347 4.203 4.550 0.000 0.000 0.270 142 Y C 2.202 178.109 175.900 0.012 0.000 1.226 142 Y CA 2.185 60.304 58.100 0.032 0.000 1.117 142 Y CB -1.131 37.352 38.460 0.038 0.000 0.939 142 Y HN 0.334 nan 8.280 nan 0.000 0.504 143 D N 0.440 121.058 120.400 0.363 0.000 2.317 143 D HA -0.088 4.552 4.640 0.000 0.000 0.211 143 D C 0.302 176.652 176.300 0.083 0.000 0.966 143 D CA 0.801 54.914 54.000 0.189 0.000 0.876 143 D CB -0.269 40.650 40.800 0.198 0.000 0.927 143 D HN 0.496 nan 8.370 nan 0.000 0.519 144 K N 1.180 121.603 120.400 0.038 0.000 3.237 144 K HA 0.221 4.541 4.320 0.000 0.000 0.197 144 K C 0.515 177.108 176.600 -0.013 0.000 1.133 144 K CA -0.348 55.941 56.287 0.002 0.000 0.944 144 K CB 1.711 34.200 32.500 -0.017 0.000 0.952 144 K HN 0.024 nan 8.250 nan 0.000 0.515 145 V N -2.831 117.087 119.914 0.006 0.000 6.323 145 V HA 0.361 4.481 4.120 0.000 0.000 0.271 145 V C 0.295 176.390 176.094 0.003 0.000 1.576 145 V CA -0.125 62.178 62.300 0.005 0.000 0.608 145 V CB 0.217 32.056 31.823 0.027 0.000 1.450 145 V HN 0.139 nan 8.190 nan 0.000 0.364 146 D N -0.918 119.485 120.400 0.006 0.000 2.299 146 D HA 0.279 4.919 4.640 0.000 0.000 0.243 146 D C -0.112 176.188 176.300 -0.000 0.000 0.982 146 D CA -0.907 53.093 54.000 0.001 0.000 0.924 146 D CB 1.433 42.234 40.800 0.001 0.000 1.238 146 D HN 0.680 nan 8.370 nan 0.000 0.484 147 R N 2.527 123.026 120.500 -0.003 0.000 2.504 147 R HA 0.195 4.535 4.340 0.000 0.000 0.291 147 R C 0.424 176.720 176.300 -0.007 0.000 0.974 147 R CA 0.448 56.545 56.100 -0.004 0.000 1.077 147 R CB -0.842 29.454 30.300 -0.005 0.000 0.926 147 R HN 0.599 nan 8.270 nan 0.000 0.407 148 V N 1.950 121.859 119.914 -0.008 0.000 3.886 148 V HA -0.298 3.822 4.120 0.000 0.000 0.527 148 V C -0.662 175.422 176.094 -0.017 0.000 1.208 148 V CA 0.931 63.223 62.300 -0.013 0.000 2.156 148 V CB -0.396 31.420 31.823 -0.011 0.000 2.378 148 V HN 1.070 nan 8.190 nan 0.000 0.525 149 R N 0.391 120.877 120.500 -0.023 0.000 2.921 149 R HA 0.783 5.123 4.340 0.000 0.000 0.268 149 R C -0.032 176.251 176.300 -0.028 0.000 1.008 149 R CA 0.121 56.204 56.100 -0.029 0.000 0.876 149 R CB 0.926 31.193 30.300 -0.054 0.000 1.395 149 R HN 2.980 nan 8.270 nan 0.000 0.443 150 G N 0.577 109.360 108.800 -0.028 0.000 2.462 150 G HA2 0.386 4.346 3.960 0.000 0.000 0.424 150 G HA3 0.386 4.346 3.960 0.000 0.000 0.424 150 G C -1.715 173.186 174.900 0.001 0.000 1.573 150 G CA -0.372 44.718 45.100 -0.017 0.000 0.913 150 G HN 0.718 nan 8.290 nan 0.000 0.672 151 L N -1.527 119.705 121.223 0.015 0.000 2.892 151 L HA 0.995 5.335 4.340 0.000 0.000 0.269 151 L C -1.395 175.503 176.870 0.047 0.000 1.058 151 L CA -1.194 53.666 54.840 0.033 0.000 0.923 151 L CB 1.351 43.442 42.059 0.054 0.000 1.518 151 L HN 0.402 nan 8.230 nan 0.000 0.402 152 D N 0.365 120.795 120.400 0.049 0.000 2.374 152 D HA 0.830 5.470 4.640 0.000 0.000 0.239 152 D C -0.851 175.495 176.300 0.076 0.000 0.991 152 D CA 0.074 54.111 54.000 0.061 0.000 0.960 152 D CB 2.541 43.370 40.800 0.048 0.000 1.284 152 D HN 0.651 nan 8.370 nan 0.000 0.512 153 I N 0.117 120.747 120.570 0.100 0.000 2.692 153 I HA 0.236 4.406 4.170 0.000 0.000 0.293 153 I C -0.921 175.273 176.117 0.129 0.000 1.200 153 I CA -0.487 60.885 61.300 0.120 0.000 1.036 153 I CB 2.606 40.724 38.000 0.197 0.000 1.258 153 I HN 0.042 nan 8.210 nan 0.000 0.421 154 T N 5.698 120.312 114.554 0.100 0.000 2.890 154 T HA 0.407 4.757 4.350 0.000 0.000 0.295 154 T C 0.709 175.457 174.700 0.080 0.000 0.993 154 T CA -0.302 61.859 62.100 0.102 0.000 0.979 154 T CB 1.740 70.645 68.868 0.062 0.000 0.967 154 T HN 0.269 nan 8.240 nan 0.000 0.441 155 I N 1.874 122.514 120.570 0.117 0.000 2.094 155 I HA -0.021 4.149 4.170 0.000 0.000 0.234 155 I C 0.929 177.046 176.117 -0.001 0.000 1.063 155 I CA 0.986 62.314 61.300 0.048 0.000 1.328 155 I CB -0.540 37.513 38.000 0.088 0.000 1.058 155 I HN 0.844 nan 8.210 nan 0.000 0.400 156 T N 0.675 115.258 114.554 0.048 0.000 2.422 156 T HA -0.142 4.208 4.350 0.000 0.000 0.524 156 T C -0.101 174.589 174.700 -0.017 0.000 0.835 156 T CA 0.561 62.668 62.100 0.012 0.000 2.787 156 T CB -1.729 67.127 68.868 -0.020 0.000 1.749 156 T HN 0.581 nan 8.240 nan 0.000 0.524 157 T N 1.229 115.795 114.554 0.021 0.000 2.950 157 T HA 0.676 5.026 4.350 0.000 0.000 0.288 157 T C 1.204 175.905 174.700 0.002 0.000 1.035 157 T CA 0.011 62.116 62.100 0.007 0.000 1.028 157 T CB 1.380 70.287 68.868 0.066 0.000 1.109 157 T HN 0.850 nan 8.240 nan 0.000 0.514 158 T N 1.386 115.935 114.554 -0.008 0.000 4.210 158 T HA 0.482 4.832 4.350 0.000 0.000 0.229 158 T C 0.303 174.988 174.700 -0.025 0.000 0.813 158 T CA -0.503 61.584 62.100 -0.021 0.000 0.888 158 T CB -1.048 67.806 68.868 -0.025 0.000 1.327 158 T HN 0.708 nan 8.240 nan 0.000 0.739 159 A N 1.508 124.322 122.820 -0.010 0.000 2.249 159 A HA 0.504 4.824 4.320 0.000 0.000 0.314 159 A C 1.002 178.564 177.584 -0.037 0.000 1.290 159 A CA -0.991 51.035 52.037 -0.018 0.000 0.893 159 A CB 0.664 19.681 19.000 0.029 0.000 1.165 159 A HN 0.574 nan 8.150 nan 0.000 0.530 160 K N 0.882 121.254 120.400 -0.046 0.000 2.504 160 K HA 0.040 4.360 4.320 0.000 0.000 0.195 160 K C 0.411 176.986 176.600 -0.042 0.000 1.036 160 K CA 0.992 57.255 56.287 -0.041 0.000 0.984 160 K CB 0.151 32.633 32.500 -0.030 0.000 0.788 160 K HN 0.511 nan 8.250 nan 0.000 0.488 161 S N 0.780 116.455 115.700 -0.042 0.000 2.649 161 S HA 0.035 4.505 4.470 0.000 0.000 0.274 161 S C 0.088 174.662 174.600 -0.043 0.000 1.176 161 S CA -0.888 57.285 58.200 -0.045 0.000 0.988 161 S CB 1.070 64.265 63.200 -0.009 0.000 1.071 161 S HN 0.286 nan 8.310 nan 0.000 0.478 162 D N 3.514 123.829 120.400 -0.141 0.000 2.239 162 D HA -0.255 4.385 4.640 0.000 0.000 0.202 162 D C 1.243 177.643 176.300 0.166 0.000 0.993 162 D CA 1.540 55.413 54.000 -0.213 0.000 0.874 162 D CB -0.257 40.008 40.800 -0.892 0.000 0.922 162 D HN 0.823 nan 8.370 nan 0.000 0.464 163 E N 1.300 121.571 120.200 0.118 0.000 2.023 163 E HA -0.264 4.087 4.350 0.000 0.000 0.196 163 E C 1.684 178.421 176.600 0.228 0.000 1.003 163 E CA 1.355 57.871 56.400 0.194 0.000 0.809 163 E CB -0.151 29.635 29.700 0.144 0.000 0.755 163 E HN 0.453 nan 8.360 nan 0.000 0.449 164 E N -0.448 119.833 120.200 0.135 0.000 2.455 164 E HA -0.119 4.231 4.350 0.000 0.000 0.202 164 E C 1.749 178.434 176.600 0.140 0.000 1.045 164 E CA 0.464 56.870 56.400 0.010 0.000 0.872 164 E CB -0.144 29.406 29.700 -0.249 0.000 0.792 164 E HN 0.449 nan 8.360 nan 0.000 0.542 165 G N 0.947 109.905 108.800 0.264 0.000 2.494 165 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 165 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 165 G C 1.589 176.771 174.900 0.469 0.000 1.140 165 G CA -0.024 45.345 45.100 0.449 0.000 0.801 165 G HN 0.041 nan 8.290 nan 0.000 0.536 166 R N 0.959 121.643 120.500 0.307 0.000 2.066 166 R HA 0.133 4.473 4.340 0.000 0.000 0.232 166 R C 2.965 179.250 176.300 -0.025 0.000 1.131 166 R CA 1.449 57.527 56.100 -0.036 0.000 0.955 166 R CB -0.667 29.575 30.300 -0.098 0.000 0.851 166 R HN 0.277 nan 8.270 nan 0.000 0.432 167 A N 1.257 124.166 122.820 0.149 0.000 1.892 167 A HA -0.120 4.200 4.320 0.000 0.000 0.218 167 A C 1.089 178.753 177.584 0.133 0.000 1.188 167 A CA 0.828 52.975 52.037 0.183 0.000 0.631 167 A CB -0.727 18.541 19.000 0.446 0.000 0.822 167 A HN 0.199 nan 8.150 nan 0.000 0.447 168 L N -0.335 120.987 121.223 0.164 0.000 2.479 168 L HA 0.162 4.502 4.340 0.000 0.000 0.270 168 L C 1.294 178.246 176.870 0.136 0.000 1.236 168 L CA 1.208 56.117 54.840 0.115 0.000 0.823 168 L CB 0.816 43.005 42.059 0.215 0.000 1.098 168 L HN 0.686 nan 8.230 nan 0.000 0.500 169 L N 1.080 122.438 121.223 0.224 0.000 3.470 169 L HA -0.419 3.921 4.340 0.000 0.000 0.128 169 L C 1.899 179.087 176.870 0.531 0.000 4.405 169 L CA 1.577 56.791 54.840 0.623 0.000 0.603 169 L CB -1.896 40.261 42.059 0.163 0.000 3.528 169 L HN 0.752 nan 8.230 nan 0.000 0.821 170 A N -0.366 122.743 122.820 0.480 0.000 1.917 170 A HA -0.066 4.254 4.320 0.000 0.000 0.219 170 A C 2.282 180.001 177.584 0.225 0.000 1.182 170 A CA 3.414 55.722 52.037 0.452 0.000 0.633 170 A CB -0.796 18.409 19.000 0.341 0.000 0.819 170 A HN 0.844 nan 8.150 nan 0.000 0.448 171 A N -1.330 121.525 122.820 0.058 0.000 2.032 171 A HA 0.003 4.323 4.320 0.000 0.000 0.221 171 A C 1.769 179.395 177.584 0.071 0.000 1.165 171 A CA 1.756 53.787 52.037 -0.009 0.000 0.645 171 A CB -0.625 18.277 19.000 -0.163 0.000 0.807 171 A HN 0.475 nan 8.150 nan 0.000 0.453 172 F N -1.253 118.857 119.950 0.266 0.000 2.152 172 F HA 0.185 4.712 4.527 0.000 0.000 0.274 172 F C 1.394 177.134 175.800 -0.101 0.000 1.136 172 F CA 0.906 58.912 58.000 0.010 0.000 1.117 172 F CB -0.104 39.008 39.000 0.186 0.000 1.060 172 F HN 0.139 nan 8.300 nan 0.000 0.509 173 D N -2.143 118.383 120.400 0.211 0.000 2.742 173 D HA 0.020 4.660 4.640 0.000 0.000 0.302 173 D C -0.727 175.586 176.300 0.023 0.000 1.588 173 D CA -0.101 53.925 54.000 0.043 0.000 0.873 173 D CB -0.095 40.638 40.800 -0.112 0.000 1.418 173 D HN -0.004 nan 8.370 nan 0.000 0.420 174 F N 4.031 123.980 119.950 -0.002 0.000 2.538 174 F HA 0.068 4.595 4.527 0.000 0.000 0.382 174 F C -0.852 174.880 175.800 -0.114 0.000 1.069 174 F CA -1.022 56.859 58.000 -0.199 0.000 1.138 174 F CB 0.974 39.752 39.000 -0.370 0.000 1.068 174 F HN -0.076 nan 8.300 nan 0.000 0.556 175 P HA -0.267 nan 4.420 nan 0.000 0.216 175 P C 0.833 178.353 177.300 0.367 0.000 1.157 175 P CA 1.420 64.598 63.100 0.131 0.000 0.880 175 P CB 0.061 31.846 31.700 0.141 0.000 0.791 176 F N -1.675 118.490 119.950 0.359 0.000 1.604 176 F HA -0.293 4.234 4.527 0.000 0.000 0.166 176 F C 1.142 177.101 175.800 0.264 0.000 0.130 176 F CA 1.147 59.341 58.000 0.325 0.000 0.510 176 F CB -1.155 37.976 39.000 0.220 0.000 2.118 176 F HN 0.077 nan 8.300 nan 0.000 0.584 177 R N 1.069 121.834 120.500 0.440 0.000 2.523 177 R HA 0.346 4.686 4.340 0.000 0.000 0.278 177 R C -1.210 175.174 176.300 0.140 0.000 1.150 177 R CA -0.837 55.405 56.100 0.237 0.000 0.987 177 R CB 1.552 31.976 30.300 0.206 0.000 1.232 177 R HN 0.420 nan 8.270 nan 0.000 0.424 178 K N 0.000 120.458 120.400 0.096 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.319 56.287 0.054 0.000 0.838 178 K CB 0.000 32.529 32.500 0.048 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543