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 1mjy_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVN VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 1.681 122.912 121.223 0.014 0.000 2.079 2 L HA -0.115 4.225 4.340 0.000 0.000 0.210 2 L C 1.931 178.809 176.870 0.013 0.000 1.081 2 L CA 1.493 56.345 54.840 0.020 0.000 0.752 2 L CB -0.488 41.630 42.059 0.097 0.000 0.896 2 L HN 0.639 nan 8.230 nan 0.000 0.433 3 L N -0.208 121.029 121.223 0.023 0.000 2.349 3 L HA -0.172 4.168 4.340 0.000 0.000 0.220 3 L C 1.630 178.502 176.870 0.004 0.000 1.130 3 L CA 0.729 55.571 54.840 0.004 0.000 0.791 3 L CB -0.589 41.488 42.059 0.031 0.000 0.918 3 L HN 0.312 nan 8.230 nan 0.000 0.444 4 N N -0.573 118.139 118.700 0.020 0.000 2.214 4 N HA 0.072 4.812 4.740 0.000 0.000 0.214 4 N C -0.327 175.215 175.510 0.053 0.000 1.132 4 N CA -0.048 53.044 53.050 0.070 0.000 0.856 4 N CB 0.481 38.999 38.487 0.052 0.000 1.020 4 N HN -0.099 nan 8.380 nan 0.000 0.509 5 V N 2.504 122.406 119.914 -0.021 0.000 2.530 5 V HA 0.339 4.459 4.120 0.000 0.000 0.282 5 V C -1.929 174.195 176.094 0.050 0.000 1.048 5 V CA -1.422 60.842 62.300 -0.059 0.000 0.997 5 V CB 1.195 32.930 31.823 -0.146 0.000 0.987 5 V HN 0.149 nan 8.190 nan 0.000 0.477 6 P HA 0.165 nan 4.420 nan 0.000 0.272 6 P C 0.460 177.960 177.300 0.334 0.000 1.230 6 P CA -0.113 63.174 63.100 0.311 0.000 0.788 6 P CB 0.740 32.611 31.700 0.286 0.000 0.949 7 A N 1.807 124.823 122.820 0.327 0.000 1.969 7 A HA 0.311 4.631 4.320 0.000 0.000 0.218 7 A C 1.059 178.654 177.584 0.017 0.000 1.169 7 A CA 1.892 54.026 52.037 0.160 0.000 0.635 7 A CB -1.071 17.986 19.000 0.094 0.000 0.810 7 A HN 0.689 nan 8.150 nan 0.000 0.445 8 G N -2.631 106.140 108.800 -0.049 0.000 2.387 8 G HA2 0.381 4.341 3.960 0.000 0.000 0.294 8 G HA3 0.381 4.341 3.960 0.000 0.000 0.294 8 G C 0.034 174.741 174.900 -0.322 0.000 1.509 8 G CA 0.064 44.960 45.100 -0.339 0.000 0.806 8 G HN -0.009 nan 8.290 nan 0.000 0.546 9 K N -1.152 118.946 120.400 -0.505 0.000 2.116 9 K HA 0.057 4.377 4.320 0.000 0.000 0.203 9 K C -0.142 176.346 176.600 -0.187 0.000 1.052 9 K CA 1.357 57.478 56.287 -0.275 0.000 0.952 9 K CB 0.203 32.514 32.500 -0.315 0.000 0.729 9 K HN 0.372 nan 8.250 nan 0.000 0.446 10 D N 0.303 120.575 120.400 -0.213 0.000 2.527 10 D HA 0.125 4.765 4.640 0.000 0.000 0.242 10 D C -1.552 174.649 176.300 -0.165 0.000 1.285 10 D CA -0.418 53.492 54.000 -0.151 0.000 0.886 10 D CB 0.334 41.073 40.800 -0.102 0.000 1.402 10 D HN -0.165 nan 8.370 nan 0.000 0.528 11 L N 3.403 124.498 121.223 -0.213 0.000 2.485 11 L HA 0.323 4.663 4.340 0.000 0.000 0.275 11 L C -1.081 175.709 176.870 -0.134 0.000 1.207 11 L CA -0.679 54.027 54.840 -0.224 0.000 0.855 11 L CB 0.557 42.385 42.059 -0.386 0.000 1.114 11 L HN 0.354 nan 8.230 nan 0.000 0.485 12 P HA 0.049 nan 4.420 nan 0.000 0.275 12 P C 0.327 177.579 177.300 -0.080 0.000 1.310 12 P CA 0.073 63.114 63.100 -0.097 0.000 0.904 12 P CB 0.462 32.130 31.700 -0.054 0.000 1.381 13 E N -0.239 119.918 120.200 -0.071 0.000 2.371 13 E HA -0.027 4.323 4.350 0.000 0.000 0.194 13 E C -0.178 176.392 176.600 -0.051 0.000 1.012 13 E CA 0.532 56.901 56.400 -0.051 0.000 0.860 13 E CB -0.208 29.470 29.700 -0.037 0.000 0.811 13 E HN 0.090 nan 8.360 nan 0.000 0.502 14 D N 1.238 121.582 120.400 -0.093 0.000 2.440 14 D HA 0.332 4.972 4.640 0.000 0.000 0.252 14 D C -0.395 175.750 176.300 -0.258 0.000 1.180 14 D CA -0.630 53.293 54.000 -0.128 0.000 0.894 14 D CB 0.573 41.294 40.800 -0.132 0.000 1.111 14 D HN 0.228 nan 8.370 nan 0.000 0.544 15 I N -0.934 119.485 120.570 -0.252 0.000 3.067 15 I HA 0.635 4.805 4.170 0.000 0.000 0.312 15 I C -1.308 174.611 176.117 -0.329 0.000 1.073 15 I CA -0.999 60.128 61.300 -0.289 0.000 1.016 15 I CB 1.968 39.877 38.000 -0.150 0.000 1.227 15 I HN -0.021 nan 8.210 nan 0.000 0.456 16 Y N 1.926 122.163 120.300 -0.104 0.000 2.341 16 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 16 Y C -0.363 175.449 175.900 -0.147 0.000 0.965 16 Y CA -1.112 56.918 58.100 -0.117 0.000 1.108 16 Y CB 2.135 40.528 38.460 -0.113 0.000 1.180 16 Y HN 0.257 nan 8.280 nan 0.000 0.458 17 V N 4.741 124.666 119.914 0.019 0.000 2.417 17 V HA 0.391 4.511 4.120 0.000 0.000 0.291 17 V C -0.481 175.496 176.094 -0.194 0.000 1.024 17 V CA -1.032 61.198 62.300 -0.115 0.000 0.861 17 V CB 1.612 33.377 31.823 -0.096 0.000 0.985 17 V HN 0.492 nan 8.190 nan 0.000 0.436 18 V N 6.106 125.774 119.914 -0.410 0.000 2.385 18 V HA 0.321 4.441 4.120 0.000 0.000 0.269 18 V C 0.290 176.203 176.094 -0.303 0.000 1.043 18 V CA -0.498 61.535 62.300 -0.446 0.000 0.906 18 V CB 1.136 32.467 31.823 -0.820 0.000 0.995 18 V HN 0.557 nan 8.190 nan 0.000 0.467 19 I N 4.784 125.270 120.570 -0.140 0.000 2.556 19 I HA 0.190 4.360 4.170 0.000 0.000 0.284 19 I C 1.197 177.322 176.117 0.013 0.000 1.114 19 I CA 0.512 61.782 61.300 -0.049 0.000 1.418 19 I CB 0.585 38.563 38.000 -0.038 0.000 1.394 19 I HN 0.768 nan 8.210 nan 0.000 0.552 20 E N 5.283 125.537 120.200 0.091 0.000 2.175 20 E HA 0.285 4.635 4.350 0.000 0.000 0.195 20 E C -0.117 176.463 176.600 -0.033 0.000 0.934 20 E CA 0.443 56.905 56.400 0.102 0.000 0.870 20 E CB 0.591 30.459 29.700 0.280 0.000 0.838 20 E HN 0.474 nan 8.360 nan 0.000 0.474 21 I N 3.132 123.700 120.570 -0.004 0.000 2.436 21 I HA 0.291 4.461 4.170 0.000 0.000 0.289 21 I C -2.502 173.546 176.117 -0.114 0.000 1.010 21 I CA -2.647 58.555 61.300 -0.164 0.000 1.098 21 I CB 2.154 39.877 38.000 -0.462 0.000 1.266 21 I HN -0.144 nan 8.210 nan 0.000 0.434 22 P HA 0.212 nan 4.420 nan 0.000 0.276 22 P C -0.514 176.791 177.300 0.008 0.000 1.244 22 P CA -0.380 62.704 63.100 -0.026 0.000 0.801 22 P CB 0.975 32.665 31.700 -0.016 0.000 1.006 23 A N 2.174 125.022 122.820 0.047 0.000 2.520 23 A HA 0.075 4.396 4.320 0.000 0.000 0.235 23 A C 0.965 178.596 177.584 0.078 0.000 1.065 23 A CA 0.222 52.309 52.037 0.084 0.000 0.764 23 A CB -1.014 18.032 19.000 0.075 0.000 1.002 23 A HN 0.743 nan 8.150 nan 0.000 0.502 24 N N -1.831 116.946 118.700 0.128 0.000 2.828 24 N HA -0.187 4.553 4.740 0.000 0.000 0.248 24 N C 0.260 175.824 175.510 0.091 0.000 1.044 24 N CA 1.218 54.286 53.050 0.030 0.000 0.851 24 N CB -2.023 36.371 38.487 -0.156 0.000 1.136 24 N HN 1.275 nan 8.380 nan 0.000 0.572 25 A N 0.400 123.332 122.820 0.186 0.000 2.366 25 A HA 0.324 4.644 4.320 0.000 0.000 0.249 25 A C 0.526 178.317 177.584 0.344 0.000 1.084 25 A CA -0.070 52.088 52.037 0.201 0.000 0.794 25 A CB 0.494 19.561 19.000 0.110 0.000 1.034 25 A HN 0.149 nan 8.150 nan 0.000 0.491 26 D N 1.368 121.939 120.400 0.285 0.000 2.362 26 D HA 0.196 4.836 4.640 0.000 0.000 0.238 26 D C -1.975 174.568 176.300 0.405 0.000 1.212 26 D CA -0.660 53.525 54.000 0.308 0.000 0.902 26 D CB 0.198 41.145 40.800 0.244 0.000 1.180 26 D HN 0.314 nan 8.370 nan 0.000 0.445 27 P HA 0.144 nan 4.420 nan 0.000 0.231 27 P C -0.440 177.053 177.300 0.322 0.000 1.756 27 P CA 0.281 63.606 63.100 0.376 0.000 0.990 27 P CB -0.467 31.397 31.700 0.272 0.000 1.973 28 I N 1.153 121.905 120.570 0.305 0.000 2.382 28 I HA 0.291 4.461 4.170 0.000 0.000 0.286 28 I C 0.681 176.780 176.117 -0.030 0.000 1.002 28 I CA -0.960 60.330 61.300 -0.016 0.000 1.135 28 I CB 2.187 40.065 38.000 -0.202 0.000 1.288 28 I HN -0.063 nan 8.210 nan 0.000 0.448 29 K N 6.684 127.036 120.400 -0.079 0.000 2.312 29 K HA 0.339 4.659 4.320 0.000 0.000 0.287 29 K C -1.475 175.017 176.600 -0.179 0.000 1.062 29 K CA -0.142 56.157 56.287 0.020 0.000 0.934 29 K CB 0.568 33.126 32.500 0.096 0.000 1.027 29 K HN 0.379 nan 8.250 nan 0.000 0.478 30 Y N 1.827 122.114 120.300 -0.021 0.000 2.496 30 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 30 Y C -0.011 175.924 175.900 0.058 0.000 1.140 30 Y CA -0.580 57.522 58.100 0.004 0.000 1.166 30 Y CB 1.890 40.350 38.460 0.001 0.000 1.249 30 Y HN 0.584 nan 8.280 nan 0.000 0.479 31 E N 1.586 121.944 120.200 0.264 0.000 2.321 31 E HA 0.340 4.691 4.350 0.000 0.000 0.278 31 E C -1.892 174.777 176.600 0.115 0.000 0.902 31 E CA -1.023 55.472 56.400 0.160 0.000 0.758 31 E CB 2.172 31.922 29.700 0.084 0.000 1.213 31 E HN 0.596 nan 8.360 nan 0.000 0.426 32 I N 3.131 123.692 120.570 -0.015 0.000 2.496 32 I HA 0.104 4.274 4.170 0.000 0.000 0.285 32 I C -0.537 175.491 176.117 -0.149 0.000 1.080 32 I CA 0.266 61.499 61.300 -0.113 0.000 1.404 32 I CB 0.904 38.609 38.000 -0.491 0.000 1.403 32 I HN 0.463 nan 8.210 nan 0.000 0.539 33 D N 6.239 126.587 120.400 -0.086 0.000 2.412 33 D HA 0.193 4.833 4.640 0.000 0.000 0.224 33 D C 0.652 176.876 176.300 -0.126 0.000 1.093 33 D CA -0.176 53.694 54.000 -0.216 0.000 0.850 33 D CB 0.772 41.324 40.800 -0.412 0.000 1.046 33 D HN 0.467 nan 8.370 nan 0.000 0.507 34 K N 2.452 122.764 120.400 -0.147 0.000 2.442 34 K HA -0.120 4.200 4.320 0.000 0.000 0.198 34 K C 1.475 178.045 176.600 -0.050 0.000 1.042 34 K CA 0.453 56.683 56.287 -0.096 0.000 0.958 34 K CB 0.286 32.728 32.500 -0.098 0.000 0.766 34 K HN 0.591 nan 8.250 nan 0.000 0.474 35 E N 0.577 120.741 120.200 -0.060 0.000 2.046 35 E HA -0.146 4.204 4.350 0.000 0.000 0.190 35 E C 1.580 178.188 176.600 0.013 0.000 0.982 35 E CA 1.675 58.059 56.400 -0.027 0.000 0.800 35 E CB 0.174 29.848 29.700 -0.043 0.000 0.756 35 E HN 0.264 nan 8.360 nan 0.000 0.449 36 S N -1.494 114.230 115.700 0.041 0.000 2.497 36 S HA 0.244 4.714 4.470 0.000 0.000 0.218 36 S C 1.512 176.161 174.600 0.081 0.000 1.023 36 S CA 0.561 58.814 58.200 0.088 0.000 0.913 36 S CB 0.676 63.983 63.200 0.178 0.000 0.800 36 S HN 0.472 nan 8.310 nan 0.000 0.505 37 G N 1.206 110.048 108.800 0.069 0.000 2.147 37 G HA2 -0.002 3.958 3.960 0.000 0.000 0.244 37 G HA3 -0.002 3.958 3.960 0.000 0.000 0.244 37 G C 0.104 175.064 174.900 0.101 0.000 1.005 37 G CA 0.047 45.187 45.100 0.066 0.000 0.713 37 G HN 1.239 nan 8.290 nan 0.000 0.515 38 A N -0.832 122.089 122.820 0.168 0.000 2.320 38 A HA 0.869 5.189 4.320 0.000 0.000 0.334 38 A C -0.213 177.547 177.584 0.293 0.000 1.147 38 A CA -0.711 51.440 52.037 0.190 0.000 0.820 38 A CB 1.529 20.634 19.000 0.174 0.000 1.218 38 A HN 1.159 nan 8.150 nan 0.000 0.482 39 L N 1.679 123.020 121.223 0.197 0.000 2.265 39 L HA 0.586 4.926 4.340 0.000 0.000 0.288 39 L C -1.330 175.728 176.870 0.314 0.000 1.058 39 L CA 0.145 55.133 54.840 0.247 0.000 0.809 39 L CB -0.020 42.093 42.059 0.091 0.000 1.179 39 L HN 0.533 nan 8.230 nan 0.000 0.429 40 F N 3.772 123.792 119.950 0.116 0.000 2.458 40 F HA 0.465 4.992 4.527 0.000 0.000 0.330 40 F C 0.202 176.042 175.800 0.067 0.000 1.082 40 F CA -0.800 57.250 58.000 0.084 0.000 0.995 40 F CB 1.552 40.567 39.000 0.024 0.000 1.170 40 F HN 0.033 nan 8.300 nan 0.000 0.478 41 V N 3.011 122.967 119.914 0.070 0.000 2.555 41 V HA 0.037 4.157 4.120 0.000 0.000 0.286 41 V C 0.175 176.168 176.094 -0.168 0.000 1.044 41 V CA 0.240 62.373 62.300 -0.278 0.000 1.026 41 V CB 1.143 32.694 31.823 -0.454 0.000 0.981 41 V HN 0.750 nan 8.190 nan 0.000 0.480 42 D N 2.560 122.821 120.400 -0.232 0.000 2.414 42 D HA 0.196 4.837 4.640 0.000 0.000 0.237 42 D C 0.901 177.101 176.300 -0.167 0.000 0.975 42 D CA 0.685 54.611 54.000 -0.125 0.000 0.917 42 D CB 0.432 41.191 40.800 -0.069 0.000 1.061 42 D HN 0.551 nan 8.370 nan 0.000 0.480 43 R N -0.997 119.344 120.500 -0.264 0.000 2.634 43 R HA 0.248 4.588 4.340 0.000 0.000 0.263 43 R C -1.791 174.343 176.300 -0.277 0.000 1.060 43 R CA -0.560 55.417 56.100 -0.204 0.000 0.898 43 R CB 0.404 30.648 30.300 -0.092 0.000 1.253 43 R HN -0.169 nan 8.270 nan 0.000 0.461 44 F N 4.094 124.018 119.950 -0.044 0.000 2.334 44 F HA 0.380 4.907 4.527 0.000 0.000 0.367 44 F C 0.436 176.228 175.800 -0.013 0.000 1.115 44 F CA -0.600 57.388 58.000 -0.020 0.000 1.116 44 F CB 1.258 40.247 39.000 -0.017 0.000 1.230 44 F HN 0.192 nan 8.300 nan 0.000 0.484 45 M N 1.597 121.284 119.600 0.145 0.000 2.248 45 M HA 0.082 4.562 4.480 0.000 0.000 0.337 45 M C 1.194 177.544 176.300 0.082 0.000 1.121 45 M CA 0.354 55.688 55.300 0.057 0.000 1.155 45 M CB 0.714 33.329 32.600 0.026 0.000 1.514 45 M HN 0.490 nan 8.290 nan 0.000 0.452 46 S N 0.008 115.726 115.700 0.030 0.000 2.528 46 S HA 0.011 4.481 4.470 0.000 0.000 0.219 46 S C 0.831 175.450 174.600 0.031 0.000 0.985 46 S CA 0.003 58.222 58.200 0.033 0.000 0.914 46 S CB -0.352 62.855 63.200 0.012 0.000 0.776 46 S HN 0.864 nan 8.310 nan 0.000 0.526 47 T N 0.691 115.259 114.554 0.023 0.000 2.868 47 T HA 0.587 4.937 4.350 0.000 0.000 0.292 47 T C 0.228 174.968 174.700 0.067 0.000 1.028 47 T CA -0.542 61.575 62.100 0.029 0.000 1.059 47 T CB 1.212 70.081 68.868 0.002 0.000 0.991 47 T HN 0.085 nan 8.240 nan 0.000 0.531 48 A N 2.944 125.805 122.820 0.067 0.000 3.215 48 A HA 0.559 4.879 4.320 0.000 0.000 0.269 48 A C 0.198 177.851 177.584 0.114 0.000 1.517 48 A CA -0.755 51.340 52.037 0.098 0.000 1.221 48 A CB -0.930 18.119 19.000 0.082 0.000 1.160 48 A HN 0.831 nan 8.150 nan 0.000 0.620 49 M N 0.769 120.450 119.600 0.134 0.000 2.644 49 M HA 0.705 5.185 4.480 0.000 0.000 0.304 49 M C -0.871 175.569 176.300 0.232 0.000 1.215 49 M CA -0.699 54.671 55.300 0.116 0.000 0.871 49 M CB 2.247 34.910 32.600 0.106 0.000 1.740 49 M HN 0.524 nan 8.290 nan 0.000 0.464 50 F N -1.041 118.997 119.950 0.148 0.000 2.577 50 F HA 0.656 5.183 4.527 0.000 0.000 0.318 50 F C -1.291 174.316 175.800 -0.322 0.000 1.065 50 F CA -1.464 56.559 58.000 0.039 0.000 0.929 50 F CB 0.421 39.455 39.000 0.055 0.000 1.237 50 F HN 0.357 nan 8.300 nan 0.000 0.468 51 Y N 3.277 123.494 120.300 -0.138 0.000 2.650 51 Y HA 0.164 4.714 4.550 0.000 0.000 0.331 51 Y C -1.280 174.453 175.900 -0.278 0.000 1.165 51 Y CA -1.162 56.572 58.100 -0.609 0.000 1.473 51 Y CB 0.306 38.599 38.460 -0.279 0.000 1.224 51 Y HN 0.444 nan 8.280 nan 0.000 0.533 52 P HA -0.083 nan 4.420 nan 0.000 0.226 52 P C -0.017 177.325 177.300 0.069 0.000 1.153 52 P CA 0.996 64.052 63.100 -0.075 0.000 0.777 52 P CB 0.121 31.725 31.700 -0.159 0.000 0.794 53 C N -3.735 115.614 119.300 0.083 0.000 3.272 53 C HA 0.455 4.915 4.460 0.000 0.000 0.363 53 C C -0.486 174.589 174.990 0.142 0.000 1.514 53 C CA -1.415 57.673 59.018 0.116 0.000 1.185 53 C CB 0.498 28.310 27.740 0.120 0.000 1.716 53 C HN -0.013 nan 8.230 nan 0.000 0.440 54 N N 0.504 119.270 118.700 0.110 0.000 2.482 54 N HA 0.316 5.057 4.740 0.000 0.000 0.260 54 N C -1.415 174.206 175.510 0.185 0.000 1.236 54 N CA 0.318 53.429 53.050 0.102 0.000 0.938 54 N CB 0.603 39.119 38.487 0.049 0.000 1.128 54 N HN 0.812 nan 8.380 nan 0.000 0.448 55 Y N -0.436 119.873 120.300 0.015 0.000 2.373 55 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 55 Y C -0.088 175.842 175.900 0.049 0.000 0.979 55 Y CA -0.467 57.674 58.100 0.069 0.000 1.080 55 Y CB 1.103 39.614 38.460 0.085 0.000 1.190 55 Y HN 0.606 nan 8.280 nan 0.000 0.446 56 G N 3.363 112.063 108.800 -0.166 0.000 2.911 56 G HA2 0.515 4.475 3.960 0.000 0.000 0.299 56 G HA3 0.515 4.475 3.960 0.000 0.000 0.299 56 G C -2.130 172.709 174.900 -0.101 0.000 1.283 56 G CA -0.627 44.434 45.100 -0.066 0.000 0.805 56 G HN 0.726 nan 8.290 nan 0.000 0.548 57 Y N -1.756 118.480 120.300 -0.106 0.000 2.609 57 Y HA 0.800 5.350 4.550 0.000 0.000 0.342 57 Y C -0.882 174.990 175.900 -0.046 0.000 1.058 57 Y CA -1.801 56.246 58.100 -0.088 0.000 1.055 57 Y CB 1.276 39.710 38.460 -0.043 0.000 1.292 57 Y HN 0.445 nan 8.280 nan 0.000 0.476 58 I N 3.033 123.644 120.570 0.069 0.000 2.321 58 I HA 0.219 4.389 4.170 0.000 0.000 0.291 58 I C -0.209 176.002 176.117 0.156 0.000 0.998 58 I CA -0.572 60.739 61.300 0.019 0.000 1.227 58 I CB 0.954 38.980 38.000 0.044 0.000 1.368 58 I HN 0.631 nan 8.210 nan 0.000 0.466 59 N N 5.012 123.744 118.700 0.053 0.000 2.453 59 N HA 0.011 4.751 4.740 0.000 0.000 0.253 59 N C 0.344 175.923 175.510 0.115 0.000 1.252 59 N CA 0.647 53.747 53.050 0.084 0.000 0.917 59 N CB 0.243 38.648 38.487 -0.136 0.000 1.117 59 N HN 0.527 nan 8.380 nan 0.000 0.442 60 H N -1.731 117.463 119.070 0.207 0.000 2.903 60 H HA -0.141 4.415 4.556 0.000 0.000 0.285 60 H C -0.492 174.972 175.328 0.228 0.000 1.231 60 H CA 1.169 57.337 56.048 0.200 0.000 1.135 60 H CB -2.422 27.505 29.762 0.275 0.000 1.328 60 H HN 0.660 nan 8.280 nan 0.000 0.388 61 T N -2.086 112.624 114.554 0.261 0.000 2.907 61 T HA 0.617 4.967 4.350 0.000 0.000 0.292 61 T C -0.199 174.572 174.700 0.118 0.000 1.043 61 T CA -1.143 61.081 62.100 0.207 0.000 1.003 61 T CB 2.992 71.973 68.868 0.187 0.000 1.084 61 T HN 0.103 nan 8.240 nan 0.000 0.483 62 L N 2.035 123.307 121.223 0.081 0.000 2.471 62 L HA 0.608 4.949 4.340 0.000 0.000 0.263 62 L C 0.061 176.950 176.870 0.032 0.000 0.985 62 L CA -0.249 54.615 54.840 0.040 0.000 0.868 62 L CB 1.381 43.452 42.059 0.019 0.000 1.203 62 L HN 0.953 nan 8.230 nan 0.000 0.429 63 S N 2.962 118.678 115.700 0.026 0.000 2.584 63 S HA 0.277 4.747 4.470 0.000 0.000 0.270 63 S C 1.494 176.096 174.600 0.004 0.000 1.346 63 S CA -0.273 57.937 58.200 0.016 0.000 1.018 63 S CB 0.577 63.783 63.200 0.010 0.000 0.899 63 S HN 0.726 nan 8.310 nan 0.000 0.542 64 L N 1.873 123.097 121.223 0.000 0.000 2.127 64 L HA -0.107 4.233 4.340 0.000 0.000 0.211 64 L C 2.148 179.010 176.870 -0.013 0.000 1.089 64 L CA 1.454 56.291 54.840 -0.006 0.000 0.757 64 L CB -0.547 41.508 42.059 -0.006 0.000 0.899 64 L HN 0.788 nan 8.230 nan 0.000 0.434 65 D N -0.326 120.065 120.400 -0.015 0.000 2.392 65 D HA -0.091 4.549 4.640 0.000 0.000 0.228 65 D C 1.460 177.745 176.300 -0.024 0.000 1.003 65 D CA 1.037 55.023 54.000 -0.023 0.000 0.917 65 D CB 0.075 40.860 40.800 -0.025 0.000 0.890 65 D HN 0.396 nan 8.370 nan 0.000 0.532 66 G N -0.138 108.650 108.800 -0.021 0.000 2.317 66 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 66 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 66 G C 0.107 174.989 174.900 -0.029 0.000 1.042 66 G CA 0.285 45.369 45.100 -0.026 0.000 0.623 66 G HN 0.491 nan 8.290 nan 0.000 0.509 67 D N 1.822 122.207 120.400 -0.026 0.000 2.466 67 D HA 0.472 5.112 4.640 0.000 0.000 0.262 67 D C -2.354 173.937 176.300 -0.013 0.000 1.177 67 D CA -1.195 52.785 54.000 -0.034 0.000 1.035 67 D CB 1.083 41.869 40.800 -0.023 0.000 1.105 67 D HN 0.140 nan 8.370 nan 0.000 0.551 68 P HA 0.052 nan 4.420 nan 0.000 0.275 68 P C -0.388 176.947 177.300 0.059 0.000 1.266 68 P CA -0.452 62.675 63.100 0.045 0.000 0.793 68 P CB 0.594 32.341 31.700 0.079 0.000 1.074 69 V N 1.703 121.664 119.914 0.078 0.000 2.572 69 V HA 0.052 4.172 4.120 0.000 0.000 0.291 69 V C 0.424 176.532 176.094 0.024 0.000 1.039 69 V CA 0.364 62.688 62.300 0.041 0.000 1.055 69 V CB -0.392 31.454 31.823 0.038 0.000 0.969 69 V HN 0.505 nan 8.190 nan 0.000 0.482 70 N N 2.928 121.605 118.700 -0.039 0.000 2.498 70 N HA 0.648 5.388 4.740 0.000 0.000 0.287 70 N C -1.049 174.339 175.510 -0.203 0.000 1.097 70 N CA -0.456 52.493 53.050 -0.168 0.000 0.973 70 N CB 1.859 40.205 38.487 -0.235 0.000 1.153 70 N HN 0.457 nan 8.380 nan 0.000 0.472 71 V N 1.745 121.490 119.914 -0.283 0.000 2.709 71 V HA 0.401 4.521 4.120 0.000 0.000 0.308 71 V C -0.534 175.461 176.094 -0.166 0.000 1.062 71 V CA -0.879 61.319 62.300 -0.170 0.000 0.901 71 V CB 1.737 33.497 31.823 -0.105 0.000 1.003 71 V HN 0.463 nan 8.190 nan 0.000 0.425 72 L N 4.074 125.284 121.223 -0.022 0.000 2.275 72 L HA 0.684 5.024 4.340 0.000 0.000 0.288 72 L C -0.756 176.145 176.870 0.053 0.000 1.046 72 L CA -0.610 54.289 54.840 0.098 0.000 0.805 72 L CB 1.641 43.830 42.059 0.218 0.000 1.193 72 L HN 0.416 nan 8.230 nan 0.000 0.426 73 V N 4.608 124.544 119.914 0.036 0.000 2.409 73 V HA 0.379 4.499 4.120 0.000 0.000 0.290 73 V C -2.212 173.866 176.094 -0.027 0.000 1.017 73 V CA -1.482 60.802 62.300 -0.028 0.000 0.841 73 V CB 1.756 33.546 31.823 -0.055 0.000 1.003 73 V HN 0.584 nan 8.190 nan 0.000 0.426 74 P HA 0.445 nan 4.420 nan 0.000 0.285 74 P C -0.500 176.735 177.300 -0.108 0.000 1.259 74 P CA 0.052 63.132 63.100 -0.033 0.000 0.794 74 P CB 1.677 33.382 31.700 0.008 0.000 0.940 75 T N -0.464 114.092 114.554 0.003 0.000 2.864 75 T HA 0.490 4.840 4.350 0.000 0.000 0.299 75 T C -2.104 172.630 174.700 0.057 0.000 1.166 75 T CA -1.755 60.365 62.100 0.035 0.000 1.007 75 T CB 0.667 69.548 68.868 0.022 0.000 1.219 75 T HN 0.015 nan 8.240 nan 0.000 0.506 76 P HA 0.096 nan 4.420 nan 0.000 0.215 76 P C -0.630 176.337 177.300 -0.555 0.000 1.153 76 P CA 1.176 64.114 63.100 -0.270 0.000 0.853 76 P CB -0.077 31.456 31.700 -0.279 0.000 0.788 77 Y N -3.251 117.084 120.300 0.057 0.000 2.576 77 Y HA 0.452 5.002 4.550 0.000 0.000 0.346 77 Y C -2.413 173.503 175.900 0.025 0.000 1.018 77 Y CA -3.204 54.916 58.100 0.032 0.000 1.050 77 Y CB 0.274 38.747 38.460 0.022 0.000 1.280 77 Y HN -0.322 nan 8.280 nan 0.000 0.474 78 P HA 0.154 nan 4.420 nan 0.000 0.268 78 P C -0.742 176.606 177.300 0.079 0.000 1.204 78 P CA 0.089 63.246 63.100 0.094 0.000 0.768 78 P CB 0.532 32.272 31.700 0.067 0.000 0.842 79 L N 2.462 123.714 121.223 0.047 0.000 2.399 79 L HA 0.268 4.608 4.340 0.000 0.000 0.266 79 L C 1.016 177.887 176.870 0.001 0.000 1.114 79 L CA -0.662 54.193 54.840 0.026 0.000 0.804 79 L CB 0.395 42.461 42.059 0.012 0.000 1.146 79 L HN 0.319 nan 8.230 nan 0.000 0.451 80 Q N 1.891 121.685 119.800 -0.010 0.000 2.332 80 Q HA 0.192 4.532 4.340 0.000 0.000 0.263 80 Q C -2.211 173.765 176.000 -0.040 0.000 0.979 80 Q CA -1.715 54.072 55.803 -0.026 0.000 0.885 80 Q CB 0.810 29.530 28.738 -0.029 0.000 1.218 80 Q HN 0.277 nan 8.270 nan 0.000 0.405 81 P HA -0.021 nan 4.420 nan 0.000 0.268 81 P C 0.397 177.662 177.300 -0.059 0.000 1.205 81 P CA 0.777 63.832 63.100 -0.075 0.000 0.771 81 P CB 0.637 32.261 31.700 -0.126 0.000 0.858 82 G N 1.533 110.305 108.800 -0.046 0.000 2.205 82 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 82 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 82 G C 0.404 175.267 174.900 -0.060 0.000 0.980 82 G CA 0.359 45.436 45.100 -0.038 0.000 0.632 82 G HN 0.782 nan 8.290 nan 0.000 0.533 83 S N -0.679 114.983 115.700 -0.063 0.000 2.603 83 S HA 0.685 5.155 4.470 0.000 0.000 0.268 83 S C 0.056 174.597 174.600 -0.098 0.000 1.317 83 S CA -0.124 58.034 58.200 -0.071 0.000 1.012 83 S CB 2.458 65.628 63.200 -0.050 0.000 0.926 83 S HN 1.056 nan 8.310 nan 0.000 0.539 84 V N 2.109 121.954 119.914 -0.115 0.000 2.417 84 V HA 0.493 4.613 4.120 0.000 0.000 0.291 84 V C -0.117 175.932 176.094 -0.075 0.000 1.024 84 V CA -0.569 61.645 62.300 -0.143 0.000 0.861 84 V CB 1.351 33.023 31.823 -0.252 0.000 0.985 84 V HN 1.063 nan 8.190 nan 0.000 0.436 85 T N 4.887 119.429 114.554 -0.019 0.000 2.792 85 T HA 0.422 4.772 4.350 0.000 0.000 0.280 85 T C -0.072 174.697 174.700 0.114 0.000 0.990 85 T CA -0.562 61.558 62.100 0.033 0.000 0.960 85 T CB 1.188 70.054 68.868 -0.004 0.000 0.939 85 T HN 0.600 nan 8.240 nan 0.000 0.439 86 R N 2.051 122.638 120.500 0.146 0.000 2.316 86 R HA 0.470 4.810 4.340 0.000 0.000 0.314 86 R C -0.863 175.457 176.300 0.034 0.000 1.069 86 R CA -0.097 56.050 56.100 0.078 0.000 0.959 86 R CB -0.202 30.099 30.300 0.002 0.000 0.987 86 R HN 0.728 nan 8.270 nan 0.000 0.446 87 C N 2.530 121.822 119.300 -0.014 0.000 3.108 87 C HA 0.611 5.071 4.460 0.000 0.000 0.321 87 C C -0.594 174.397 174.990 0.000 0.000 1.357 87 C CA -0.908 58.106 59.018 -0.006 0.000 1.562 87 C CB 1.991 29.704 27.740 -0.045 0.000 2.003 87 C HN 0.856 nan 8.230 nan 0.000 0.460 88 R N 1.655 122.146 120.500 -0.016 0.000 2.502 88 R HA 0.441 4.781 4.340 0.000 0.000 0.300 88 R C -2.918 173.360 176.300 -0.036 0.000 0.984 88 R CA -0.989 55.097 56.100 -0.023 0.000 0.882 88 R CB 1.878 32.155 30.300 -0.038 0.000 1.180 88 R HN 0.522 nan 8.270 nan 0.000 0.444 89 P HA 0.008 nan 4.420 nan 0.000 0.271 89 P C 0.276 177.571 177.300 -0.008 0.000 1.216 89 P CA -0.101 62.988 63.100 -0.019 0.000 0.771 89 P CB 1.538 33.227 31.700 -0.017 0.000 0.864 90 V N -0.194 119.724 119.914 0.006 0.000 3.451 90 V HA 0.630 4.750 4.120 0.000 0.000 0.288 90 V C 0.494 176.610 176.094 0.038 0.000 1.502 90 V CA 0.615 62.922 62.300 0.011 0.000 1.026 90 V CB 0.132 31.953 31.823 -0.002 0.000 0.840 90 V HN 0.758 nan 8.190 nan 0.000 0.437 91 G N -0.663 108.181 108.800 0.073 0.000 2.320 91 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 91 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 91 G C -1.903 173.104 174.900 0.179 0.000 1.306 91 G CA 0.140 45.321 45.100 0.136 0.000 0.836 91 G HN 1.157 nan 8.290 nan 0.000 0.517 92 V N -0.626 119.434 119.914 0.243 0.000 2.932 92 V HA 0.776 4.896 4.120 0.000 0.000 0.307 92 V C -1.721 174.420 176.094 0.077 0.000 1.147 92 V CA -0.887 61.500 62.300 0.144 0.000 0.951 92 V CB 1.775 33.628 31.823 0.050 0.000 1.031 92 V HN 1.362 nan 8.190 nan 0.000 0.426 93 L N 6.374 127.486 121.223 -0.184 0.000 2.264 93 L HA 0.624 4.964 4.340 0.000 0.000 0.287 93 L C -0.070 176.578 176.870 -0.370 0.000 1.039 93 L CA -0.077 54.390 54.840 -0.622 0.000 0.829 93 L CB 0.845 42.369 42.059 -0.891 0.000 1.211 93 L HN 0.609 nan 8.230 nan 0.000 0.427 94 K N 6.634 126.858 120.400 -0.294 0.000 2.312 94 K HA 0.506 4.826 4.320 0.000 0.000 0.287 94 K C -0.754 175.740 176.600 -0.177 0.000 1.062 94 K CA 0.199 56.380 56.287 -0.176 0.000 0.934 94 K CB 0.815 33.253 32.500 -0.104 0.000 1.027 94 K HN 0.729 nan 8.250 nan 0.000 0.478 95 M N 0.723 120.239 119.600 -0.139 0.000 2.622 95 M HA 0.320 4.800 4.480 0.000 0.000 0.276 95 M C -0.340 175.921 176.300 -0.065 0.000 1.265 95 M CA -0.905 54.334 55.300 -0.102 0.000 0.850 95 M CB 2.551 35.069 32.600 -0.136 0.000 1.720 95 M HN 0.584 nan 8.290 nan 0.000 0.465 96 T N -2.170 112.368 114.554 -0.026 0.000 2.883 96 T HA 0.878 5.228 4.350 0.000 0.000 0.296 96 T C -1.578 173.035 174.700 -0.146 0.000 1.117 96 T CA -0.798 61.275 62.100 -0.046 0.000 1.006 96 T CB 2.295 71.186 68.868 0.038 0.000 1.191 96 T HN 0.767 nan 8.240 nan 0.000 0.508 97 D N -0.983 119.188 120.400 -0.381 0.000 2.744 97 D HA 0.271 4.911 4.640 0.000 0.000 0.304 97 D C 1.186 176.800 176.300 -1.143 0.000 1.179 97 D CA -0.729 52.741 54.000 -0.883 0.000 1.024 97 D CB 0.373 40.853 40.800 -0.533 0.000 1.453 97 D HN 0.554 nan 8.370 nan 0.000 0.529 98 E N 0.041 119.370 120.200 -1.451 0.000 2.209 98 E HA -0.213 4.137 4.350 0.000 0.000 0.196 98 E C 1.313 177.723 176.600 -0.317 0.000 0.993 98 E CA 1.625 57.576 56.400 -0.749 0.000 0.819 98 E CB -0.633 28.749 29.700 -0.531 0.000 0.745 98 E HN 0.481 nan 8.360 nan 0.000 0.477 99 A N 0.622 123.252 122.820 -0.316 0.000 2.218 99 A HA 0.487 4.808 4.320 0.000 0.000 0.209 99 A C 1.283 178.789 177.584 -0.130 0.000 1.168 99 A CA 0.914 52.846 52.037 -0.175 0.000 0.804 99 A CB -0.047 18.860 19.000 -0.154 0.000 0.834 99 A HN 0.605 nan 8.150 nan 0.000 0.482 100 G N -0.619 108.092 108.800 -0.149 0.000 2.348 100 G HA2 -0.073 3.887 3.960 0.000 0.000 0.199 100 G HA3 -0.073 3.887 3.960 0.000 0.000 0.199 100 G C -0.492 174.357 174.900 -0.084 0.000 1.235 100 G CA -0.111 44.938 45.100 -0.085 0.000 1.264 100 G HN 0.330 nan 8.290 nan 0.000 0.543 101 E N 1.057 121.222 120.200 -0.058 0.000 2.373 101 E HA 0.402 4.752 4.350 0.000 0.000 0.267 101 E C -0.733 175.829 176.600 -0.064 0.000 1.032 101 E CA 0.478 56.846 56.400 -0.052 0.000 0.889 101 E CB 1.190 30.868 29.700 -0.036 0.000 0.984 101 E HN 0.447 nan 8.360 nan 0.000 0.425 102 D N 2.052 122.410 120.400 -0.070 0.000 2.783 102 D HA 0.217 4.857 4.640 0.000 0.000 0.306 102 D C -0.818 175.419 176.300 -0.104 0.000 1.633 102 D CA -0.212 53.743 54.000 -0.075 0.000 0.796 102 D CB 0.268 41.016 40.800 -0.088 0.000 1.230 102 D HN 0.485 nan 8.370 nan 0.000 0.441 103 A N 0.990 123.753 122.820 -0.095 0.000 2.483 103 A HA 0.473 4.793 4.320 0.000 0.000 0.238 103 A C 0.159 177.667 177.584 -0.127 0.000 1.070 103 A CA 0.230 52.194 52.037 -0.121 0.000 0.770 103 A CB 0.431 19.381 19.000 -0.082 0.000 1.008 103 A HN 0.053 nan 8.150 nan 0.000 0.497 104 K N 2.362 122.658 120.400 -0.173 0.000 2.397 104 K HA 0.449 4.769 4.320 0.000 0.000 0.253 104 K C -0.822 175.725 176.600 -0.087 0.000 0.932 104 K CA -0.392 55.803 56.287 -0.153 0.000 0.795 104 K CB 1.726 34.077 32.500 -0.249 0.000 1.159 104 K HN 0.643 nan 8.250 nan 0.000 0.424 105 L N 1.766 122.960 121.223 -0.049 0.000 2.439 105 L HA 0.423 4.763 4.340 0.000 0.000 0.261 105 L C 0.082 176.978 176.870 0.044 0.000 1.153 105 L CA -0.962 53.881 54.840 0.005 0.000 0.808 105 L CB 0.960 43.015 42.059 -0.007 0.000 1.126 105 L HN 0.172 nan 8.230 nan 0.000 0.460 106 V N 1.125 121.098 119.914 0.098 0.000 2.487 106 V HA 0.764 4.884 4.120 0.000 0.000 0.298 106 V C -0.048 176.072 176.094 0.042 0.000 1.028 106 V CA -0.509 61.860 62.300 0.115 0.000 0.860 106 V CB 1.526 33.482 31.823 0.221 0.000 0.991 106 V HN 0.911 nan 8.190 nan 0.000 0.427 107 A N 3.948 126.767 122.820 -0.002 0.000 2.498 107 A HA 0.964 5.284 4.320 0.000 0.000 0.298 107 A C -0.765 176.757 177.584 -0.102 0.000 1.075 107 A CA -0.590 51.422 52.037 -0.042 0.000 0.714 107 A CB 2.218 21.191 19.000 -0.046 0.000 1.299 107 A HN 1.467 nan 8.150 nan 0.000 0.407 108 V N -1.337 118.495 119.914 -0.138 0.000 2.769 108 V HA 0.778 4.898 4.120 0.000 0.000 0.312 108 V C -2.962 172.986 176.094 -0.243 0.000 1.058 108 V CA -2.802 59.318 62.300 -0.299 0.000 0.952 108 V CB 1.269 32.933 31.823 -0.265 0.000 1.019 108 V HN 0.635 nan 8.190 nan 0.000 0.445 109 P HA 0.037 nan 4.420 nan 0.000 0.265 109 P C -0.266 177.037 177.300 0.004 0.000 1.187 109 P CA 0.381 63.412 63.100 -0.115 0.000 0.766 109 P CB 0.055 31.700 31.700 -0.093 0.000 0.820 110 H N 2.054 121.100 119.070 -0.041 0.000 2.771 110 H HA -0.001 4.555 4.556 0.000 0.000 0.364 110 H C 1.271 176.601 175.328 0.003 0.000 1.133 110 H CA 0.921 56.952 56.048 -0.030 0.000 1.423 110 H CB 0.960 30.698 29.762 -0.040 0.000 1.425 110 H HN 0.445 nan 8.280 nan 0.000 0.606 111 S N 3.373 118.884 115.700 -0.315 0.000 2.419 111 S HA -0.172 4.298 4.470 0.000 0.000 0.235 111 S C 1.899 176.527 174.600 0.046 0.000 1.019 111 S CA 1.282 59.408 58.200 -0.124 0.000 0.982 111 S CB -0.087 62.989 63.200 -0.207 0.000 0.789 111 S HN 0.681 nan 8.310 nan 0.000 0.490 112 K N 0.071 120.620 120.400 0.247 0.000 2.147 112 K HA 0.031 4.351 4.320 0.000 0.000 0.205 112 K C 1.482 178.166 176.600 0.140 0.000 1.049 112 K CA 1.077 57.494 56.287 0.217 0.000 0.936 112 K CB -0.164 32.496 32.500 0.266 0.000 0.722 112 K HN 0.299 nan 8.250 nan 0.000 0.446 113 L N -0.803 120.511 121.223 0.152 0.000 2.202 113 L HA 0.112 4.452 4.340 0.000 0.000 0.205 113 L C 0.839 177.772 176.870 0.106 0.000 1.083 113 L CA 0.677 55.584 54.840 0.112 0.000 0.790 113 L CB 0.317 42.441 42.059 0.109 0.000 0.942 113 L HN -0.051 nan 8.230 nan 0.000 0.452 114 S N -1.684 114.085 115.700 0.114 0.000 2.537 114 S HA 0.369 4.839 4.470 0.000 0.000 0.271 114 S C -0.035 174.615 174.600 0.083 0.000 1.148 114 S CA -0.673 57.596 58.200 0.115 0.000 0.868 114 S CB 1.074 64.391 63.200 0.195 0.000 1.115 114 S HN -0.010 nan 8.310 nan 0.000 0.461 115 K N 2.079 122.500 120.400 0.034 0.000 2.358 115 K HA 0.136 4.456 4.320 0.000 0.000 0.197 115 K C 1.279 177.846 176.600 -0.054 0.000 1.025 115 K CA 0.398 56.677 56.287 -0.013 0.000 1.104 115 K CB 0.108 32.607 32.500 -0.002 0.000 0.855 115 K HN 0.860 nan 8.250 nan 0.000 0.531 116 E N -0.562 119.572 120.200 -0.111 0.000 2.482 116 E HA -0.101 4.249 4.350 0.000 0.000 0.196 116 E C 0.345 176.652 176.600 -0.488 0.000 1.047 116 E CA 0.752 56.976 56.400 -0.293 0.000 0.869 116 E CB -0.109 29.354 29.700 -0.395 0.000 0.836 116 E HN 0.283 nan 8.360 nan 0.000 0.520 117 Y N 0.738 121.011 120.300 -0.045 0.000 2.531 117 Y HA 0.188 4.738 4.550 0.000 0.000 0.249 117 Y C 0.850 176.650 175.900 -0.167 0.000 1.168 117 Y CA -0.447 57.614 58.100 -0.064 0.000 1.226 117 Y CB 0.540 38.968 38.460 -0.053 0.000 1.177 117 Y HN -0.038 nan 8.280 nan 0.000 0.527 118 D N -0.356 119.891 120.400 -0.255 0.000 2.265 118 D HA -0.158 4.482 4.640 0.000 0.000 0.208 118 D C 1.260 177.247 176.300 -0.523 0.000 0.977 118 D CA 1.471 55.197 54.000 -0.457 0.000 0.871 118 D CB -0.136 40.267 40.800 -0.662 0.000 0.925 118 D HN 0.540 nan 8.370 nan 0.000 0.485 119 H N -0.772 118.288 119.070 -0.016 0.000 2.551 119 H HA 0.253 4.809 4.556 0.000 0.000 0.271 119 H C 0.526 175.848 175.328 -0.010 0.000 0.984 119 H CA -0.062 55.974 56.048 -0.021 0.000 1.164 119 H CB 0.942 30.682 29.762 -0.037 0.000 1.437 119 H HN 0.135 nan 8.280 nan 0.000 0.550 120 I N 2.404 123.005 120.570 0.051 0.000 2.307 120 I HA 0.073 4.244 4.170 0.000 0.000 0.287 120 I C 0.659 176.785 176.117 0.014 0.000 1.054 120 I CA -0.228 61.102 61.300 0.050 0.000 1.218 120 I CB 1.150 39.207 38.000 0.096 0.000 1.398 120 I HN -0.125 nan 8.210 nan 0.000 0.475 121 K N 2.629 123.032 120.400 0.005 0.000 2.335 121 K HA 0.261 4.581 4.320 0.000 0.000 0.195 121 K C 0.216 176.812 176.600 -0.007 0.000 1.058 121 K CA 0.495 56.777 56.287 -0.008 0.000 0.988 121 K CB 0.499 32.995 32.500 -0.006 0.000 0.880 121 K HN 0.488 nan 8.250 nan 0.000 0.513 122 D N -1.093 119.303 120.400 -0.007 0.000 2.579 122 D HA 0.049 4.690 4.640 0.000 0.000 0.257 122 D C 0.527 176.809 176.300 -0.030 0.000 1.176 122 D CA -0.420 53.575 54.000 -0.009 0.000 0.914 122 D CB 2.614 43.411 40.800 -0.005 0.000 1.431 122 D HN -0.309 nan 8.370 nan 0.000 0.454 123 V N 2.041 121.936 119.914 -0.031 0.000 2.453 123 V HA -0.208 3.912 4.120 0.000 0.000 0.252 123 V C 1.804 177.799 176.094 -0.166 0.000 1.068 123 V CA 2.413 64.654 62.300 -0.098 0.000 1.070 123 V CB -0.525 31.286 31.823 -0.019 0.000 0.664 123 V HN 0.578 nan 8.190 nan 0.000 0.461 124 N N -1.323 117.320 118.700 -0.095 0.000 2.515 124 N HA -0.120 4.621 4.740 0.000 0.000 0.185 124 N C 0.934 176.396 175.510 -0.079 0.000 1.109 124 N CA 1.122 54.116 53.050 -0.094 0.000 0.903 124 N CB -0.238 38.221 38.487 -0.046 0.000 0.969 124 N HN 0.480 nan 8.380 nan 0.000 0.450 125 D N 0.784 121.146 120.400 -0.065 0.000 2.333 125 D HA 0.151 4.791 4.640 0.000 0.000 0.208 125 D C 0.747 177.021 176.300 -0.043 0.000 0.984 125 D CA -0.022 53.956 54.000 -0.037 0.000 0.873 125 D CB 0.591 41.387 40.800 -0.007 0.000 0.935 125 D HN 0.254 nan 8.370 nan 0.000 0.521 126 L N 1.765 122.938 121.223 -0.084 0.000 2.461 126 L HA 0.129 4.469 4.340 0.000 0.000 0.272 126 L C -1.977 174.840 176.870 -0.087 0.000 1.197 126 L CA -1.442 53.348 54.840 -0.083 0.000 0.836 126 L CB -0.011 41.948 42.059 -0.166 0.000 1.105 126 L HN -0.268 nan 8.230 nan 0.000 0.477 127 P HA -0.004 nan 4.420 nan 0.000 0.265 127 P C -0.177 177.088 177.300 -0.059 0.000 1.193 127 P CA 0.053 63.129 63.100 -0.039 0.000 0.765 127 P CB 0.570 32.263 31.700 -0.011 0.000 0.823 128 E N 1.776 121.947 120.200 -0.048 0.000 2.204 128 E HA -0.142 4.208 4.350 0.000 0.000 0.194 128 E C 1.596 178.192 176.600 -0.007 0.000 0.989 128 E CA 0.719 57.093 56.400 -0.043 0.000 0.824 128 E CB -0.425 29.261 29.700 -0.024 0.000 0.756 128 E HN 0.401 nan 8.360 nan 0.000 0.477 129 L N 0.283 121.508 121.223 0.004 0.000 2.093 129 L HA -0.111 4.229 4.340 0.000 0.000 0.208 129 L C 2.077 178.974 176.870 0.045 0.000 1.085 129 L CA 0.694 55.548 54.840 0.025 0.000 0.755 129 L CB -0.019 42.052 42.059 0.019 0.000 0.904 129 L HN 0.206 nan 8.230 nan 0.000 0.435 130 L N 0.003 121.246 121.223 0.034 0.000 2.027 130 L HA -0.210 4.130 4.340 0.000 0.000 0.206 130 L C 2.475 179.404 176.870 0.099 0.000 1.074 130 L CA 1.800 56.676 54.840 0.060 0.000 0.745 130 L CB -0.592 41.492 42.059 0.041 0.000 0.898 130 L HN 0.139 nan 8.230 nan 0.000 0.433 131 K N -0.508 119.906 120.400 0.023 0.000 2.057 131 K HA -0.121 4.200 4.320 0.000 0.000 0.207 131 K C 2.041 178.847 176.600 0.343 0.000 1.049 131 K CA 1.368 57.700 56.287 0.075 0.000 0.931 131 K CB -0.404 31.886 32.500 -0.349 0.000 0.714 131 K HN 0.473 nan 8.250 nan 0.000 0.440 132 A N 1.430 124.379 122.820 0.215 0.000 1.930 132 A HA -0.224 4.096 4.320 0.000 0.000 0.217 132 A C 2.148 179.881 177.584 0.248 0.000 1.175 132 A CA 1.374 53.551 52.037 0.233 0.000 0.627 132 A CB -0.463 18.619 19.000 0.138 0.000 0.815 132 A HN 0.351 nan 8.150 nan 0.000 0.443 133 Q N -0.413 119.501 119.800 0.189 0.000 2.079 133 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 133 Q C 1.972 178.123 176.000 0.252 0.000 0.974 133 Q CA 1.594 57.498 55.803 0.168 0.000 0.840 133 Q CB -0.216 28.578 28.738 0.093 0.000 0.898 133 Q HN 0.723 nan 8.270 nan 0.000 0.430 134 I N 0.430 121.186 120.570 0.310 0.000 2.179 134 I HA -0.263 3.907 4.170 0.000 0.000 0.242 134 I C 2.447 178.859 176.117 0.492 0.000 1.088 134 I CA 1.018 62.563 61.300 0.407 0.000 1.357 134 I CB -0.430 37.885 38.000 0.525 0.000 1.051 134 I HN 0.253 nan 8.210 nan 0.000 0.409 135 A N -0.071 123.021 122.820 0.454 0.000 1.902 135 A HA -0.287 4.033 4.320 0.000 0.000 0.217 135 A C 2.354 180.110 177.584 0.287 0.000 1.181 135 A CA 1.746 53.976 52.037 0.321 0.000 0.623 135 A CB -1.082 18.090 19.000 0.287 0.000 0.818 135 A HN 0.525 nan 8.150 nan 0.000 0.443 136 H N -1.660 117.548 119.070 0.230 0.000 2.353 136 H HA -0.174 4.382 4.556 0.000 0.000 0.300 136 H C 1.938 177.383 175.328 0.195 0.000 1.090 136 H CA 2.049 58.233 56.048 0.227 0.000 1.327 136 H CB -0.354 29.523 29.762 0.191 0.000 1.383 136 H HN 0.488 nan 8.280 nan 0.000 0.508 137 F N 0.734 120.709 119.950 0.042 0.000 2.095 137 F HA -0.211 4.316 4.527 0.000 0.000 0.298 137 F C 1.999 177.601 175.800 -0.330 0.000 1.104 137 F CA 1.531 59.393 58.000 -0.231 0.000 1.232 137 F CB -0.869 37.855 39.000 -0.459 0.000 0.987 137 F HN 0.025 nan 8.300 nan 0.000 0.475 138 F N 1.000 120.889 119.950 -0.101 0.000 2.186 138 F HA -0.093 4.434 4.527 0.000 0.000 0.299 138 F C 2.432 178.180 175.800 -0.087 0.000 1.090 138 F CA 1.593 59.518 58.000 -0.125 0.000 1.307 138 F CB -0.841 38.164 39.000 0.008 0.000 1.019 138 F HN 0.043 nan 8.300 nan 0.000 0.489 139 E N -1.137 119.043 120.200 -0.033 0.000 2.153 139 E HA -0.178 4.173 4.350 0.000 0.000 0.194 139 E C 1.471 177.752 176.600 -0.532 0.000 0.988 139 E CA 1.107 57.342 56.400 -0.275 0.000 0.811 139 E CB -0.102 29.341 29.700 -0.429 0.000 0.746 139 E HN 0.536 nan 8.360 nan 0.000 0.466 140 H N -1.775 117.163 119.070 -0.220 0.000 3.046 140 H HA -0.002 4.554 4.556 0.000 0.000 0.262 140 H C 1.560 176.755 175.328 -0.222 0.000 1.044 140 H CA 0.300 56.203 56.048 -0.242 0.000 1.209 140 H CB 0.286 29.828 29.762 -0.366 0.000 1.507 140 H HN 0.296 nan 8.280 nan 0.000 0.507 141 Y N 1.927 121.933 120.300 -0.491 0.000 2.421 141 Y HA 0.032 4.582 4.550 0.000 0.000 0.292 141 Y C 1.307 177.031 175.900 -0.294 0.000 1.136 141 Y CA 0.526 58.306 58.100 -0.533 0.000 1.255 141 Y CB -0.279 37.509 38.460 -1.120 0.000 0.991 141 Y HN -0.147 nan 8.280 nan 0.000 0.552 142 K N 0.305 120.344 120.400 -0.602 0.000 2.387 142 K HA 0.009 4.329 4.320 0.000 0.000 0.198 142 K C 0.732 177.208 176.600 -0.206 0.000 1.022 142 K CA 0.324 56.317 56.287 -0.491 0.000 1.128 142 K CB 0.119 32.313 32.500 -0.510 0.000 0.853 142 K HN 0.189 nan 8.250 nan 0.000 0.523 143 D N 1.438 121.763 120.400 -0.124 0.000 2.149 143 D HA -0.177 4.463 4.640 0.000 0.000 0.194 143 D C 1.232 177.515 176.300 -0.027 0.000 1.001 143 D CA 1.259 55.239 54.000 -0.033 0.000 0.849 143 D CB 0.115 40.934 40.800 0.031 0.000 0.939 143 D HN 0.209 nan 8.370 nan 0.000 0.449 144 L N 0.604 121.801 121.223 -0.043 0.000 2.629 144 L HA 0.091 4.431 4.340 0.000 0.000 0.230 144 L C 0.068 176.918 176.870 -0.033 0.000 1.151 144 L CA 0.060 54.884 54.840 -0.027 0.000 0.924 144 L CB 0.062 42.109 42.059 -0.019 0.000 1.137 144 L HN -0.203 nan 8.230 nan 0.000 0.457 145 E N 1.585 121.753 120.200 -0.053 0.000 2.146 145 E HA 0.248 4.598 4.350 0.000 0.000 0.282 145 E C -0.367 176.219 176.600 -0.022 0.000 0.989 145 E CA -0.286 56.083 56.400 -0.052 0.000 0.799 145 E CB 1.195 30.835 29.700 -0.100 0.000 1.088 145 E HN 0.077 nan 8.360 nan 0.000 0.397 146 K N 0.497 120.892 120.400 -0.009 0.000 2.416 146 K HA 0.238 4.558 4.320 0.000 0.000 0.283 146 K C 0.920 177.531 176.600 0.018 0.000 1.037 146 K CA 0.614 56.907 56.287 0.009 0.000 0.995 146 K CB 0.475 32.979 32.500 0.006 0.000 0.938 146 K HN 0.797 nan 8.250 nan 0.000 0.475 147 G N 2.726 111.558 108.800 0.054 0.000 2.143 147 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 147 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 147 G C -0.338 174.605 174.900 0.072 0.000 0.981 147 G CA 0.113 45.260 45.100 0.077 0.000 0.665 147 G HN 0.537 nan 8.290 nan 0.000 0.528 148 K N -0.263 120.174 120.400 0.062 0.000 2.426 148 K HA 0.723 5.043 4.320 0.000 0.000 0.251 148 K C -0.214 176.425 176.600 0.066 0.000 0.941 148 K CA -0.672 55.576 56.287 -0.065 0.000 0.808 148 K CB 2.406 34.828 32.500 -0.130 0.000 1.265 148 K HN 0.525 nan 8.250 nan 0.000 0.432 149 W N -0.688 120.555 121.300 -0.096 0.000 2.982 149 W HA 0.559 5.219 4.660 0.000 0.000 0.344 149 W C -2.025 174.440 176.519 -0.089 0.000 1.215 149 W CA -0.834 56.449 57.345 -0.103 0.000 1.182 149 W CB 0.205 29.616 29.460 -0.082 0.000 1.437 149 W HN 0.210 nan 8.180 nan 0.000 0.570 150 V N 1.806 121.880 119.914 0.266 0.000 2.733 150 V HA 0.377 4.497 4.120 0.000 0.000 0.306 150 V C -0.547 175.704 176.094 0.262 0.000 1.084 150 V CA -0.899 61.498 62.300 0.161 0.000 0.905 150 V CB 1.975 33.843 31.823 0.076 0.000 1.010 150 V HN 0.477 nan 8.190 nan 0.000 0.424 151 K N 3.875 124.452 120.400 0.293 0.000 2.367 151 K HA 0.628 4.948 4.320 0.000 0.000 0.263 151 K C -1.166 175.475 176.600 0.069 0.000 1.000 151 K CA -0.437 55.959 56.287 0.183 0.000 0.891 151 K CB 1.714 34.365 32.500 0.252 0.000 1.117 151 K HN 0.498 nan 8.250 nan 0.000 0.443 152 V N 5.331 125.251 119.914 0.009 0.000 2.455 152 V HA 0.034 4.154 4.120 0.000 0.000 0.273 152 V C 0.983 177.047 176.094 -0.051 0.000 1.045 152 V CA -0.066 62.206 62.300 -0.047 0.000 0.976 152 V CB 1.215 33.006 31.823 -0.054 0.000 0.993 152 V HN 0.842 nan 8.190 nan 0.000 0.475 153 E N 3.599 123.752 120.200 -0.078 0.000 2.042 153 E HA 0.270 4.620 4.350 0.000 0.000 0.189 153 E C 0.951 177.515 176.600 -0.060 0.000 0.974 153 E CA 1.068 57.436 56.400 -0.053 0.000 0.806 153 E CB 0.355 30.029 29.700 -0.044 0.000 0.769 153 E HN 0.857 nan 8.360 nan 0.000 0.451 154 G N -0.360 108.358 108.800 -0.137 0.000 2.327 154 G HA2 0.256 4.216 3.960 0.000 0.000 0.291 154 G HA3 0.256 4.216 3.960 0.000 0.000 0.291 154 G C -1.982 172.798 174.900 -0.200 0.000 1.290 154 G CA -0.943 44.097 45.100 -0.100 0.000 0.857 154 G HN 0.038 nan 8.290 nan 0.000 0.520 155 W N 0.417 121.735 121.300 0.030 0.000 2.570 155 W HA 0.728 5.388 4.660 0.000 0.000 0.337 155 W C 0.385 176.915 176.519 0.019 0.000 1.067 155 W CA -0.367 56.994 57.345 0.026 0.000 1.229 155 W CB 1.840 31.320 29.460 0.032 0.000 1.355 155 W HN 0.552 nan 8.180 nan 0.000 0.555 156 E N 1.392 121.757 120.200 0.275 0.000 2.336 156 E HA 0.177 4.527 4.350 0.000 0.000 0.267 156 E C -0.146 176.548 176.600 0.157 0.000 0.906 156 E CA -1.047 55.449 56.400 0.160 0.000 0.781 156 E CB 1.507 31.262 29.700 0.091 0.000 1.261 156 E HN 0.433 nan 8.360 nan 0.000 0.436 157 N N 0.413 119.173 118.700 0.100 0.000 2.294 157 N HA 0.053 4.793 4.740 0.000 0.000 0.248 157 N C 0.641 176.186 175.510 0.059 0.000 1.300 157 N CA 0.387 53.480 53.050 0.072 0.000 0.925 157 N CB 0.252 38.768 38.487 0.048 0.000 1.188 157 N HN 0.479 nan 8.380 nan 0.000 0.512 158 A N -0.495 122.348 122.820 0.039 0.000 1.940 158 A HA -0.186 4.134 4.320 0.000 0.000 0.219 158 A C 1.979 179.576 177.584 0.022 0.000 1.176 158 A CA 1.804 53.857 52.037 0.027 0.000 0.631 158 A CB -0.984 18.023 19.000 0.012 0.000 0.814 158 A HN 0.805 nan 8.150 nan 0.000 0.446 159 E N -0.002 120.211 120.200 0.021 0.000 2.110 159 E HA -0.047 4.303 4.350 0.000 0.000 0.193 159 E C 2.114 178.726 176.600 0.022 0.000 0.988 159 E CA 1.350 57.761 56.400 0.018 0.000 0.804 159 E CB -0.419 29.291 29.700 0.017 0.000 0.745 159 E HN 0.521 nan 8.360 nan 0.000 0.458 160 A N 0.541 123.379 122.820 0.030 0.000 1.873 160 A HA -0.054 4.266 4.320 0.000 0.000 0.215 160 A C 2.399 179.999 177.584 0.027 0.000 1.186 160 A CA 1.953 54.008 52.037 0.030 0.000 0.616 160 A CB -0.937 18.087 19.000 0.040 0.000 0.823 160 A HN 0.333 nan 8.150 nan 0.000 0.442 161 A N -0.056 122.783 122.820 0.032 0.000 1.902 161 A HA -0.178 4.142 4.320 0.000 0.000 0.217 161 A C 2.101 179.694 177.584 0.015 0.000 1.181 161 A CA 1.922 53.974 52.037 0.026 0.000 0.623 161 A CB -0.441 18.578 19.000 0.032 0.000 0.818 161 A HN 0.551 nan 8.150 nan 0.000 0.443 162 K N -0.235 120.171 120.400 0.011 0.000 2.097 162 K HA 0.023 4.343 4.320 0.000 0.000 0.205 162 K C 2.264 178.871 176.600 0.012 0.000 1.050 162 K CA 0.998 57.288 56.287 0.004 0.000 0.938 162 K CB -0.311 32.188 32.500 -0.001 0.000 0.718 162 K HN 0.436 nan 8.250 nan 0.000 0.442 163 A N 1.479 124.309 122.820 0.017 0.000 1.902 163 A HA -0.247 4.073 4.320 0.000 0.000 0.217 163 A C 2.080 179.681 177.584 0.028 0.000 1.181 163 A CA 1.732 53.782 52.037 0.022 0.000 0.623 163 A CB -0.448 18.564 19.000 0.020 0.000 0.818 163 A HN 0.365 nan 8.150 nan 0.000 0.443 164 E N -0.328 119.887 120.200 0.025 0.000 2.077 164 E HA -0.152 4.198 4.350 0.000 0.000 0.193 164 E C 1.846 178.471 176.600 0.041 0.000 0.989 164 E CA 1.213 57.629 56.400 0.028 0.000 0.800 164 E CB -0.206 29.505 29.700 0.018 0.000 0.746 164 E HN 0.690 nan 8.360 nan 0.000 0.452 165 I N -0.082 120.509 120.570 0.034 0.000 2.163 165 I HA -0.233 3.937 4.170 0.000 0.000 0.240 165 I C 2.480 178.649 176.117 0.088 0.000 1.081 165 I CA 0.710 62.035 61.300 0.043 0.000 1.353 165 I CB -0.284 37.715 38.000 -0.001 0.000 1.054 165 I HN 0.104 nan 8.210 nan 0.000 0.407 166 V N 0.893 120.850 119.914 0.073 0.000 2.407 166 V HA -0.271 3.849 4.120 0.000 0.000 0.248 166 V C 2.582 178.763 176.094 0.145 0.000 1.055 166 V CA 2.090 64.465 62.300 0.123 0.000 1.049 166 V CB -0.325 31.544 31.823 0.076 0.000 0.662 166 V HN 0.454 nan 8.190 nan 0.000 0.455 167 A N -0.972 121.902 122.820 0.090 0.000 1.898 167 A HA -0.157 4.164 4.320 0.000 0.000 0.216 167 A C 2.434 180.062 177.584 0.073 0.000 1.181 167 A CA 2.231 54.308 52.037 0.066 0.000 0.620 167 A CB -0.734 18.291 19.000 0.042 0.000 0.819 167 A HN 0.571 nan 8.150 nan 0.000 0.442 168 S N -1.242 114.513 115.700 0.093 0.000 2.406 168 S HA -0.035 4.435 4.470 0.000 0.000 0.228 168 S C 1.595 176.281 174.600 0.145 0.000 1.020 168 S CA 1.061 59.318 58.200 0.095 0.000 0.965 168 S CB -0.419 62.834 63.200 0.089 0.000 0.798 168 S HN 0.600 nan 8.310 nan 0.000 0.488 169 F N 2.990 122.957 119.950 0.028 0.000 2.113 169 F HA -0.053 4.474 4.527 0.000 0.000 0.297 169 F C 2.220 178.034 175.800 0.023 0.000 1.103 169 F CA 1.336 59.358 58.000 0.036 0.000 1.248 169 F CB -0.337 38.681 39.000 0.029 0.000 0.999 169 F HN 0.049 nan 8.300 nan 0.000 0.475 170 E N 0.280 120.447 120.200 -0.055 0.000 2.106 170 E HA -0.221 4.129 4.350 0.000 0.000 0.192 170 E C 2.297 178.819 176.600 -0.130 0.000 0.984 170 E CA 0.854 57.156 56.400 -0.163 0.000 0.806 170 E CB -0.597 29.082 29.700 -0.034 0.000 0.750 170 E HN 0.429 nan 8.360 nan 0.000 0.458 171 R N 0.268 120.735 120.500 -0.054 0.000 2.341 171 R HA -0.058 4.282 4.340 0.000 0.000 0.213 171 R C 1.545 177.814 176.300 -0.052 0.000 1.082 171 R CA 1.010 57.086 56.100 -0.039 0.000 1.017 171 R CB 0.129 30.426 30.300 -0.006 0.000 0.860 171 R HN 0.105 nan 8.270 nan 0.000 0.473 172 A N -0.492 122.277 122.820 -0.086 0.000 2.138 172 A HA 0.075 4.395 4.320 0.000 0.000 0.203 172 A C 1.720 179.217 177.584 -0.145 0.000 1.286 172 A CA -0.069 51.924 52.037 -0.073 0.000 0.929 172 A CB 0.032 19.027 19.000 -0.007 0.000 0.975 172 A HN 0.221 nan 8.150 nan 0.000 0.480 173 K N 0.630 120.857 120.400 -0.288 0.000 1.973 173 K HA -0.064 4.257 4.320 0.000 0.000 0.212 173 K C 0.730 177.208 176.600 -0.204 0.000 1.047 173 K CA 1.617 57.690 56.287 -0.356 0.000 0.937 173 K CB -0.185 31.935 32.500 -0.633 0.000 0.721 173 K HN 0.354 nan 8.250 nan 0.000 0.440 174 N N 1.125 119.724 118.700 -0.168 0.000 2.413 174 N HA 0.019 4.759 4.740 0.000 0.000 0.207 174 N C -0.743 174.722 175.510 -0.075 0.000 1.206 174 N CA 0.548 53.535 53.050 -0.104 0.000 0.832 174 N CB 0.534 38.971 38.487 -0.084 0.000 1.037 174 N HN 0.139 nan 8.380 nan 0.000 0.467 175 K N 0.000 120.355 120.400 -0.075 0.000 2.780 175 K HA 0.000 4.320 4.320 0.000 0.000 0.191 175 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 175 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543