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 2it3_1_B DATA FIRST_RESID 6 DATA SEQUENCE RFTENFERAK KEALXSLEIA LRKGEVDEDI IPLLKKINSI ENYFTTSSCS DATA SEQUENCE GRISVXEXPH FGDKVNAKWL GKWHREVSLY EVLEAIKKHR SGQLWFLVRS DATA SEQUENCE PILHVGAKTL EDAVKLVNLA VSCGFKYSNI KSISNKKLIV EIRSTERXDV DATA SEQUENCE LLGENGEIFV GEEYLNKIVE IANDQXRRFK EKLKRLESKI NAL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.282 176.300 -0.031 0.000 0.893 6 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 6 R CB 0.000 30.330 30.300 0.049 0.000 0.687 7 F N 2.654 122.644 119.950 0.068 0.000 2.325 7 F HA 0.337 4.864 4.527 -0.000 0.000 0.299 7 F C 1.791 177.685 175.800 0.157 0.000 1.090 7 F CA 1.355 59.423 58.000 0.114 0.000 1.392 7 F CB -0.745 38.324 39.000 0.116 0.000 1.053 7 F HN -0.057 nan 8.300 nan 0.000 0.521 8 T N 0.211 114.370 114.554 -0.660 0.000 2.812 8 T HA -0.164 4.185 4.350 -0.000 0.000 0.264 8 T C 1.659 176.320 174.700 -0.065 0.000 1.042 8 T CA 1.689 63.585 62.100 -0.341 0.000 1.140 8 T CB -0.272 68.280 68.868 -0.528 0.000 0.870 8 T HN 0.420 nan 8.240 nan 0.000 0.445 9 E N 1.683 121.825 120.200 -0.097 0.000 2.204 9 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 9 E C 1.817 178.439 176.600 0.036 0.000 0.989 9 E CA 1.019 57.404 56.400 -0.025 0.000 0.824 9 E CB -0.211 29.462 29.700 -0.045 0.000 0.756 9 E HN 0.375 nan 8.360 nan 0.000 0.477 10 N N -1.033 117.709 118.700 0.070 0.000 2.280 10 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 10 N C 0.957 176.537 175.510 0.116 0.000 1.109 10 N CA 0.130 53.228 53.050 0.080 0.000 0.855 10 N CB -0.259 38.278 38.487 0.083 0.000 0.974 10 N HN 0.181 nan 8.380 nan 0.000 0.482 11 F N 1.721 121.715 119.950 0.074 0.000 2.043 11 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 11 F C 2.241 178.059 175.800 0.030 0.000 1.121 11 F CA 2.021 60.096 58.000 0.126 0.000 1.199 11 F CB -0.516 38.577 39.000 0.156 0.000 0.968 11 F HN 0.196 nan 8.300 nan 0.000 0.478 12 E N -0.061 120.173 120.200 0.056 0.000 2.108 12 E HA -0.344 4.006 4.350 -0.000 0.000 0.203 12 E C 2.521 178.995 176.600 -0.209 0.000 1.022 12 E CA 1.895 58.256 56.400 -0.065 0.000 0.823 12 E CB -0.318 29.405 29.700 0.038 0.000 0.744 12 E HN 0.433 nan 8.360 nan 0.000 0.456 13 R N -0.658 119.744 120.500 -0.164 0.000 2.119 13 R HA 0.017 4.357 4.340 -0.000 0.000 0.222 13 R C 2.234 178.362 176.300 -0.286 0.000 1.088 13 R CA 0.868 56.861 56.100 -0.179 0.000 0.984 13 R CB -0.103 30.134 30.300 -0.105 0.000 0.884 13 R HN 0.203 nan 8.270 nan 0.000 0.447 14 A N 1.055 123.662 122.820 -0.355 0.000 1.972 14 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 14 A C 1.983 178.978 177.584 -0.982 0.000 1.169 14 A CA 1.440 53.172 52.037 -0.508 0.000 0.635 14 A CB -0.309 18.481 19.000 -0.349 0.000 0.810 14 A HN 0.288 nan 8.150 nan 0.000 0.446 15 K N -0.102 119.643 120.400 -1.091 0.000 2.103 15 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 15 K C 1.936 178.209 176.600 -0.545 0.000 1.052 15 K CA 1.426 57.066 56.287 -1.077 0.000 0.945 15 K CB -0.131 31.884 32.500 -0.808 0.000 0.722 15 K HN 0.432 nan 8.250 nan 0.000 0.443 16 K N 0.673 120.838 120.400 -0.391 0.000 2.026 16 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 16 K C 1.962 178.436 176.600 -0.210 0.000 1.048 16 K CA 1.891 58.039 56.287 -0.232 0.000 0.929 16 K CB -0.013 32.385 32.500 -0.171 0.000 0.713 16 K HN 0.270 nan 8.250 nan 0.000 0.439 17 E N 0.555 120.609 120.200 -0.243 0.000 2.110 17 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 17 E C 2.081 178.578 176.600 -0.171 0.000 0.988 17 E CA 1.098 57.390 56.400 -0.181 0.000 0.804 17 E CB -0.151 29.445 29.700 -0.173 0.000 0.745 17 E HN 0.328 nan 8.360 nan 0.000 0.458 18 A N 1.620 124.282 122.820 -0.264 0.000 1.898 18 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 18 A C 1.550 179.086 177.584 -0.079 0.000 1.181 18 A CA 0.639 52.580 52.037 -0.160 0.000 0.620 18 A CB -0.582 18.280 19.000 -0.230 0.000 0.819 18 A HN 0.049 nan 8.150 nan 0.000 0.442 22 L N 3.370 124.589 121.223 -0.008 0.000 2.042 22 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 22 L C 2.100 178.965 176.870 -0.007 0.000 1.076 22 L CA 2.768 57.607 54.840 -0.001 0.000 0.749 22 L CB -0.652 41.414 42.059 0.012 0.000 0.893 22 L HN 0.551 nan 8.230 nan 0.000 0.432 23 E N -0.529 119.665 120.200 -0.011 0.000 2.058 23 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 23 E C 2.157 178.750 176.600 -0.013 0.000 0.997 23 E CA 1.771 58.164 56.400 -0.011 0.000 0.801 23 E CB -0.072 29.619 29.700 -0.015 0.000 0.746 23 E HN 0.511 nan 8.360 nan 0.000 0.450 24 I N 1.425 121.986 120.570 -0.015 0.000 2.113 24 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 24 I C 2.703 178.811 176.117 -0.016 0.000 1.070 24 I CA 1.434 62.725 61.300 -0.015 0.000 1.332 24 I CB -1.758 36.232 38.000 -0.017 0.000 1.044 24 I HN 0.210 nan 8.210 nan 0.000 0.402 25 A N 0.891 123.701 122.820 -0.017 0.000 1.997 25 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 25 A C 2.423 179.994 177.584 -0.022 0.000 1.172 25 A CA 1.672 53.696 52.037 -0.021 0.000 0.645 25 A CB -0.901 18.085 19.000 -0.023 0.000 0.813 25 A HN 0.456 nan 8.150 nan 0.000 0.454 26 L N -1.003 120.210 121.223 -0.016 0.000 2.072 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 26 L C 2.778 179.642 176.870 -0.011 0.000 1.079 26 L CA 1.700 56.532 54.840 -0.014 0.000 0.752 26 L CB -0.456 41.598 42.059 -0.008 0.000 0.906 26 L HN 0.614 nan 8.230 nan 0.000 0.436 27 R N 0.775 121.269 120.500 -0.010 0.000 2.189 27 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 27 R C 1.697 177.991 176.300 -0.010 0.000 1.092 27 R CA 1.239 57.334 56.100 -0.008 0.000 0.989 27 R CB -0.263 30.032 30.300 -0.008 0.000 0.876 27 R HN 0.200 nan 8.270 nan 0.000 0.457 28 K N 0.119 120.511 120.400 -0.014 0.000 2.404 28 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 28 K C 0.382 176.971 176.600 -0.019 0.000 1.023 28 K CA 0.449 56.727 56.287 -0.015 0.000 1.094 28 K CB 0.640 33.129 32.500 -0.018 0.000 0.841 28 K HN 0.460 nan 8.250 nan 0.000 0.523 29 G N 2.337 111.126 108.800 -0.018 0.000 2.273 29 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 29 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 29 G C 0.266 175.145 174.900 -0.035 0.000 1.047 29 G CA 0.469 45.557 45.100 -0.020 0.000 0.869 29 G HN 0.477 nan 8.290 nan 0.000 0.502 30 E N -1.367 118.807 120.200 -0.043 0.000 2.400 30 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 30 E C 1.029 177.577 176.600 -0.087 0.000 1.012 30 E CA 0.213 56.576 56.400 -0.062 0.000 0.875 30 E CB 0.646 30.315 29.700 -0.053 0.000 0.859 30 E HN 0.408 nan 8.360 nan 0.000 0.498 31 V N 2.967 122.835 119.914 -0.076 0.000 2.465 31 V HA 0.020 4.140 4.120 -0.000 0.000 0.279 31 V C -0.109 175.910 176.094 -0.126 0.000 1.045 31 V CA -0.728 61.514 62.300 -0.096 0.000 0.938 31 V CB 1.273 33.059 31.823 -0.062 0.000 0.986 31 V HN 0.096 nan 8.190 nan 0.000 0.467 32 D N 4.284 124.559 120.400 -0.209 0.000 2.455 32 D HA -0.056 4.584 4.640 -0.000 0.000 0.265 32 D C 1.432 177.676 176.300 -0.093 0.000 1.284 32 D CA 0.313 54.141 54.000 -0.288 0.000 0.944 32 D CB 0.639 41.191 40.800 -0.413 0.000 1.121 32 D HN 0.840 nan 8.370 nan 0.000 0.525 33 E N 1.275 121.468 120.200 -0.011 0.000 2.455 33 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 33 E C 0.839 177.472 176.600 0.054 0.000 1.045 33 E CA 0.713 57.131 56.400 0.031 0.000 0.872 33 E CB 0.093 29.826 29.700 0.055 0.000 0.792 33 E HN 0.324 nan 8.360 nan 0.000 0.542 34 D N 1.685 122.135 120.400 0.082 0.000 2.084 34 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 34 D C 1.424 177.757 176.300 0.056 0.000 0.990 34 D CA 1.842 55.904 54.000 0.103 0.000 0.826 34 D CB 0.053 40.956 40.800 0.172 0.000 0.971 34 D HN 0.463 nan 8.370 nan 0.000 0.453 35 I N -1.414 119.169 120.570 0.022 0.000 3.884 35 I HA 0.284 4.454 4.170 -0.000 0.000 0.330 35 I C 1.212 177.327 176.117 -0.003 0.000 1.451 35 I CA -0.101 61.203 61.300 0.008 0.000 1.165 35 I CB -0.349 37.642 38.000 -0.014 0.000 1.097 35 I HN 0.012 nan 8.210 nan 0.000 0.404 36 I N 1.708 122.280 120.570 0.003 0.000 2.226 36 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 36 I C -0.208 175.914 176.117 0.009 0.000 1.100 36 I CA 1.419 62.720 61.300 0.001 0.000 1.374 36 I CB -1.189 36.814 38.000 0.005 0.000 1.057 36 I HN 0.243 nan 8.210 nan 0.000 0.413 37 P HA -0.158 nan 4.420 nan 0.000 0.217 37 P C 1.767 179.078 177.300 0.017 0.000 1.151 37 P CA 0.967 64.078 63.100 0.019 0.000 0.828 37 P CB 0.032 31.747 31.700 0.024 0.000 0.788 38 L N -0.853 120.378 121.223 0.012 0.000 2.083 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 38 L C 2.039 178.906 176.870 -0.005 0.000 1.083 38 L CA 1.796 56.638 54.840 0.003 0.000 0.752 38 L CB -1.366 40.690 42.059 -0.006 0.000 0.899 38 L HN -0.117 nan 8.230 nan 0.000 0.433 39 L N -0.819 120.400 121.223 -0.006 0.000 2.056 39 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 39 L C 2.588 179.471 176.870 0.022 0.000 1.078 39 L CA 1.350 56.190 54.840 -0.000 0.000 0.749 39 L CB -0.593 41.463 42.059 -0.005 0.000 0.901 39 L HN 0.243 nan 8.230 nan 0.000 0.433 40 K N 0.324 120.738 120.400 0.023 0.000 2.057 40 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 40 K C 2.152 178.777 176.600 0.043 0.000 1.049 40 K CA 1.331 57.638 56.287 0.033 0.000 0.931 40 K CB -0.096 32.420 32.500 0.026 0.000 0.714 40 K HN 0.110 nan 8.250 nan 0.000 0.440 41 K N 1.415 121.836 120.400 0.035 0.000 2.032 41 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 41 K C 1.980 178.615 176.600 0.058 0.000 1.048 41 K CA 1.277 57.589 56.287 0.042 0.000 0.927 41 K CB -0.081 32.437 32.500 0.030 0.000 0.712 41 K HN 0.046 nan 8.250 nan 0.000 0.441 42 I N 1.307 121.905 120.570 0.046 0.000 2.179 42 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 42 I C 1.864 178.068 176.117 0.144 0.000 1.088 42 I CA 1.107 62.446 61.300 0.064 0.000 1.357 42 I CB -0.403 37.599 38.000 0.002 0.000 1.051 42 I HN 0.281 nan 8.210 nan 0.000 0.409 43 N N 0.662 119.438 118.700 0.126 0.000 2.443 43 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 43 N C 1.955 177.549 175.510 0.140 0.000 1.037 43 N CA 1.609 54.753 53.050 0.156 0.000 0.896 43 N CB -0.165 38.392 38.487 0.117 0.000 0.959 43 N HN 0.422 nan 8.380 nan 0.000 0.442 44 S N -0.095 115.673 115.700 0.113 0.000 2.481 44 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 44 S C 0.884 175.553 174.600 0.114 0.000 0.996 44 S CA 0.037 58.294 58.200 0.095 0.000 0.942 44 S CB 0.006 63.249 63.200 0.072 0.000 0.768 44 S HN -0.005 nan 8.310 nan 0.000 0.520 45 I N 2.850 123.515 120.570 0.158 0.000 2.441 45 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 45 I C 1.647 177.858 176.117 0.157 0.000 1.049 45 I CA -0.385 61.017 61.300 0.171 0.000 1.381 45 I CB 0.663 38.842 38.000 0.298 0.000 1.409 45 I HN 0.389 nan 8.210 nan 0.000 0.523 46 E N 5.288 125.541 120.200 0.088 0.000 2.065 46 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 46 E C 0.852 177.520 176.600 0.115 0.000 1.016 46 E CA 1.798 58.255 56.400 0.094 0.000 0.818 46 E CB 0.240 29.959 29.700 0.032 0.000 0.749 46 E HN 0.587 nan 8.360 nan 0.000 0.453 47 N N -0.653 117.943 118.700 -0.173 0.000 2.449 47 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 47 N C -0.915 174.329 175.510 -0.443 0.000 1.161 47 N CA 0.510 53.247 53.050 -0.522 0.000 0.863 47 N CB 0.229 38.262 38.487 -0.758 0.000 0.980 47 N HN 0.167 nan 8.380 nan 0.000 0.458 48 Y N -0.282 120.201 120.300 0.305 0.000 2.602 48 Y HA 0.561 5.111 4.550 -0.000 0.000 0.342 48 Y C -0.271 175.860 175.900 0.386 0.000 1.029 48 Y CA -1.687 56.569 58.100 0.260 0.000 1.080 48 Y CB 1.173 39.674 38.460 0.069 0.000 1.284 48 Y HN -0.074 nan 8.280 nan 0.000 0.485 49 F N -1.721 118.443 119.950 0.356 0.000 2.678 49 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 49 F C -0.954 174.910 175.800 0.107 0.000 1.118 49 F CA -1.203 56.890 58.000 0.155 0.000 0.959 49 F CB 1.097 40.108 39.000 0.018 0.000 1.305 49 F HN 0.450 nan 8.300 nan 0.000 0.443 50 T N -0.533 114.197 114.554 0.295 0.000 2.925 50 T HA 0.857 5.207 4.350 -0.000 0.000 0.285 50 T C -0.363 174.480 174.700 0.238 0.000 1.021 50 T CA -0.001 62.190 62.100 0.152 0.000 1.042 50 T CB 1.698 70.608 68.868 0.071 0.000 1.037 50 T HN 1.184 nan 8.240 nan 0.000 0.481 51 T N -1.359 113.288 114.554 0.154 0.000 2.864 51 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 51 T C -0.128 174.626 174.700 0.090 0.000 1.082 51 T CA -1.002 61.191 62.100 0.156 0.000 1.009 51 T CB 0.755 69.738 68.868 0.192 0.000 1.234 51 T HN 0.668 nan 8.240 nan 0.000 0.526 52 S N 1.616 117.359 115.700 0.071 0.000 3.332 52 S HA 0.260 4.730 4.470 -0.000 0.000 0.395 52 S C 0.038 174.591 174.600 -0.077 0.000 1.180 52 S CA -0.016 58.189 58.200 0.009 0.000 0.985 52 S CB -0.732 62.484 63.200 0.027 0.000 0.694 52 S HN 0.789 nan 8.310 nan 0.000 0.502 53 S N 0.979 116.612 115.700 -0.113 0.000 2.671 53 S HA 0.806 5.276 4.470 -0.000 0.000 0.277 53 S C -0.464 174.037 174.600 -0.165 0.000 1.165 53 S CA -0.853 57.236 58.200 -0.184 0.000 0.822 53 S CB 1.561 64.669 63.200 -0.154 0.000 1.150 53 S HN 1.072 nan 8.310 nan 0.000 0.479 54 C N 0.078 119.272 119.300 -0.177 0.000 3.086 54 C HA 0.823 5.283 4.460 -0.000 0.000 0.311 54 C C 0.986 175.900 174.990 -0.127 0.000 1.260 54 C CA -0.459 58.465 59.018 -0.156 0.000 1.426 54 C CB 0.885 28.535 27.740 -0.149 0.000 1.826 54 C HN 0.948 nan 8.230 nan 0.000 0.474 55 S N 0.594 116.240 115.700 -0.090 0.000 2.660 55 S HA 0.548 5.018 4.470 -0.000 0.000 0.227 55 S C 0.815 175.430 174.600 0.025 0.000 0.948 55 S CA 0.528 58.720 58.200 -0.014 0.000 0.948 55 S CB -0.992 62.235 63.200 0.045 0.000 0.779 55 S HN 2.865 nan 8.310 nan 0.000 0.487 56 G N 1.433 110.209 108.800 -0.041 0.000 2.712 56 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 56 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 56 G C -0.852 174.116 174.900 0.113 0.000 1.181 56 G CA -0.664 44.407 45.100 -0.049 0.000 0.762 56 G HN 0.957 nan 8.290 nan 0.000 0.641 57 R N 0.372 120.953 120.500 0.134 0.000 2.680 57 R HA 0.786 5.125 4.340 -0.000 0.000 0.269 57 R C -1.078 175.333 176.300 0.184 0.000 1.026 57 R CA -1.261 54.942 56.100 0.171 0.000 0.889 57 R CB 1.443 31.799 30.300 0.092 0.000 1.241 57 R HN 0.576 nan 8.270 nan 0.000 0.463 58 I N 1.681 122.377 120.570 0.210 0.000 2.377 58 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 58 I C -0.515 175.707 176.117 0.176 0.000 0.987 58 I CA -0.736 60.652 61.300 0.146 0.000 1.185 58 I CB 2.234 40.365 38.000 0.218 0.000 1.341 58 I HN 0.675 nan 8.210 nan 0.000 0.455 59 S N 4.131 119.822 115.700 -0.014 0.000 2.546 59 S HA 0.670 5.140 4.470 -0.000 0.000 0.274 59 S C -0.576 174.033 174.600 0.015 0.000 1.121 59 S CA -0.578 57.666 58.200 0.073 0.000 0.887 59 S CB 2.537 65.887 63.200 0.251 0.000 1.094 59 S HN 0.262 nan 8.310 nan 0.000 0.474 65 H N -1.321 117.821 119.070 0.120 0.000 3.016 65 H HA 0.489 5.045 4.556 -0.000 0.000 0.362 65 H C -1.099 174.281 175.328 0.087 0.000 1.233 65 H CA -0.735 55.416 56.048 0.171 0.000 1.124 65 H CB 0.685 30.516 29.762 0.115 0.000 1.850 65 H HN -0.046 nan 8.280 nan 0.000 0.549 66 F N 1.623 121.612 119.950 0.065 0.000 2.629 66 F HA 0.288 4.815 4.527 -0.000 0.000 0.377 66 F C 1.489 177.143 175.800 -0.244 0.000 1.101 66 F CA 1.983 59.753 58.000 -0.384 0.000 1.301 66 F CB -0.018 38.708 39.000 -0.458 0.000 1.062 66 F HN 0.885 nan 8.300 nan 0.000 0.583 67 G N 3.795 111.892 108.800 -1.172 0.000 2.179 67 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 67 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 67 G C 0.095 174.761 174.900 -0.391 0.000 0.977 67 G CA 0.287 44.905 45.100 -0.804 0.000 0.641 67 G HN 0.893 nan 8.290 nan 0.000 0.533 68 D N 0.667 120.900 120.400 -0.279 0.000 2.508 68 D HA 0.429 5.069 4.640 -0.000 0.000 0.224 68 D C 1.658 177.848 176.300 -0.183 0.000 1.171 68 D CA -0.066 53.844 54.000 -0.150 0.000 1.006 68 D CB 0.013 40.798 40.800 -0.025 0.000 1.073 68 D HN 0.419 nan 8.370 nan 0.000 0.513 69 K N 1.016 121.298 120.400 -0.195 0.000 2.097 69 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 69 K C 1.837 178.342 176.600 -0.159 0.000 1.050 69 K CA 0.641 56.807 56.287 -0.201 0.000 0.938 69 K CB 0.211 32.610 32.500 -0.169 0.000 0.718 69 K HN 0.232 nan 8.250 nan 0.000 0.442 70 V N 2.379 122.227 119.914 -0.109 0.000 2.469 70 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 70 V C 1.292 177.339 176.094 -0.079 0.000 1.064 70 V CA 1.653 63.906 62.300 -0.078 0.000 1.066 70 V CB -0.378 31.414 31.823 -0.052 0.000 0.667 70 V HN 0.388 nan 8.190 nan 0.000 0.461 71 N N -0.598 118.051 118.700 -0.085 0.000 2.184 71 N HA 0.268 5.008 4.740 -0.000 0.000 0.206 71 N C 0.509 175.951 175.510 -0.113 0.000 1.151 71 N CA 0.443 53.450 53.050 -0.072 0.000 0.878 71 N CB 0.743 39.215 38.487 -0.025 0.000 1.014 71 N HN 0.431 nan 8.380 nan 0.000 0.512 72 A N 1.438 124.143 122.820 -0.191 0.000 2.425 72 A HA 0.248 4.568 4.320 -0.000 0.000 0.249 72 A C 0.479 177.849 177.584 -0.357 0.000 1.084 72 A CA 0.104 51.975 52.037 -0.276 0.000 0.781 72 A CB 0.519 19.284 19.000 -0.392 0.000 1.019 72 A HN 0.129 nan 8.150 nan 0.000 0.490 73 K N 3.140 123.359 120.400 -0.301 0.000 2.443 73 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 73 K C -1.434 175.037 176.600 -0.214 0.000 0.933 73 K CA -0.560 55.587 56.287 -0.233 0.000 0.792 73 K CB 0.989 33.445 32.500 -0.072 0.000 1.185 73 K HN 0.760 nan 8.250 nan 0.000 0.425 74 W N 6.154 127.430 121.300 -0.040 0.000 2.311 74 W HA 0.169 4.829 4.660 -0.000 0.000 0.310 74 W C 0.785 177.258 176.519 -0.076 0.000 1.274 74 W CA -0.400 56.901 57.345 -0.075 0.000 1.215 74 W CB 0.708 30.097 29.460 -0.119 0.000 1.227 74 W HN 0.647 nan 8.180 nan 0.000 0.523 75 L N 2.653 123.961 121.223 0.142 0.000 2.537 75 L HA 0.340 4.680 4.340 -0.000 0.000 0.224 75 L C 1.043 177.904 176.870 -0.016 0.000 1.065 75 L CA 0.323 55.205 54.840 0.071 0.000 0.860 75 L CB 0.222 42.332 42.059 0.084 0.000 1.086 75 L HN 0.417 nan 8.230 nan 0.000 0.482 76 G N 0.606 109.335 108.800 -0.118 0.000 2.760 76 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 76 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 76 G C -1.683 172.655 174.900 -0.936 0.000 1.427 76 G CA -0.307 44.420 45.100 -0.621 0.000 1.109 76 G HN -0.170 nan 8.290 nan 0.000 0.553 77 K N 1.630 121.234 120.400 -1.327 0.000 2.535 77 K HA 0.555 4.875 4.320 -0.000 0.000 0.250 77 K C -1.469 174.583 176.600 -0.912 0.000 0.948 77 K CA -0.893 54.854 56.287 -0.900 0.000 0.796 77 K CB 1.814 33.832 32.500 -0.804 0.000 1.216 77 K HN 0.531 nan 8.250 nan 0.000 0.432 78 W N 3.936 125.211 121.300 -0.042 0.000 3.032 78 W HA 0.258 4.917 4.660 -0.000 0.000 0.335 78 W C 0.257 176.777 176.519 0.001 0.000 1.154 78 W CA -0.713 56.599 57.345 -0.055 0.000 1.204 78 W CB 1.300 30.726 29.460 -0.058 0.000 1.416 78 W HN 0.692 nan 8.180 nan 0.000 0.521 79 H N 0.215 119.402 119.070 0.194 0.000 2.481 79 H HA 0.434 4.990 4.556 -0.000 0.000 0.273 79 H C -0.082 175.330 175.328 0.140 0.000 1.145 79 H CA -0.381 55.744 56.048 0.129 0.000 0.964 79 H CB 0.572 30.363 29.762 0.049 0.000 1.722 79 H HN 0.539 nan 8.280 nan 0.000 0.573 80 R N -0.786 119.751 120.500 0.060 0.000 2.733 80 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 80 R C -1.256 175.060 176.300 0.027 0.000 1.029 80 R CA -0.951 55.167 56.100 0.029 0.000 0.888 80 R CB 1.307 31.571 30.300 -0.060 0.000 1.251 80 R HN 0.031 nan 8.270 nan 0.000 0.464 81 E N 0.941 121.140 120.200 -0.001 0.000 2.442 81 E HA 0.163 4.513 4.350 -0.000 0.000 0.262 81 E C 0.099 176.627 176.600 -0.121 0.000 1.004 81 E CA -0.078 56.300 56.400 -0.036 0.000 0.928 81 E CB 1.102 30.782 29.700 -0.034 0.000 0.937 81 E HN 0.396 nan 8.360 nan 0.000 0.446 82 V N -0.250 119.552 119.914 -0.186 0.000 2.994 82 V HA 0.621 4.741 4.120 -0.000 0.000 0.318 82 V C 0.005 175.949 176.094 -0.250 0.000 1.085 82 V CA -0.928 61.147 62.300 -0.375 0.000 0.998 82 V CB 1.826 33.195 31.823 -0.757 0.000 1.063 82 V HN 0.696 nan 8.190 nan 0.000 0.447 83 S N 1.804 117.350 115.700 -0.258 0.000 2.654 83 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 83 S C 0.650 175.183 174.600 -0.112 0.000 1.180 83 S CA -0.310 57.815 58.200 -0.124 0.000 1.021 83 S CB 1.487 64.659 63.200 -0.046 0.000 1.018 83 S HN 1.135 nan 8.310 nan 0.000 0.532 84 L N 1.240 122.436 121.223 -0.046 0.000 2.083 84 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 84 L C 2.036 178.907 176.870 0.001 0.000 1.083 84 L CA 1.771 56.589 54.840 -0.037 0.000 0.752 84 L CB -1.410 40.638 42.059 -0.018 0.000 0.899 84 L HN 0.913 nan 8.230 nan 0.000 0.433 85 Y N 0.722 120.983 120.300 -0.065 0.000 2.097 85 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 85 Y C 2.391 178.284 175.900 -0.012 0.000 1.152 85 Y CA 2.338 60.419 58.100 -0.032 0.000 1.136 85 Y CB -0.222 38.222 38.460 -0.027 0.000 0.975 85 Y HN 0.377 nan 8.280 nan 0.000 0.498 86 E N -0.626 119.575 120.200 0.002 0.000 2.038 86 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 86 E C 2.269 178.876 176.600 0.012 0.000 1.000 86 E CA 1.861 58.248 56.400 -0.021 0.000 0.803 86 E CB -0.446 29.152 29.700 -0.169 0.000 0.750 86 E HN 0.352 nan 8.360 nan 0.000 0.448 87 V N 1.743 121.595 119.914 -0.104 0.000 2.255 87 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 87 V C 2.416 178.556 176.094 0.078 0.000 1.051 87 V CA 1.588 63.933 62.300 0.074 0.000 1.018 87 V CB -0.501 31.342 31.823 0.033 0.000 0.641 87 V HN 0.287 nan 8.190 nan 0.000 0.445 88 L N -0.372 120.829 121.223 -0.037 0.000 2.042 88 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 88 L C 2.800 179.625 176.870 -0.076 0.000 1.076 88 L CA 1.507 56.309 54.840 -0.063 0.000 0.749 88 L CB -0.606 41.391 42.059 -0.103 0.000 0.893 88 L HN 0.389 nan 8.230 nan 0.000 0.432 89 E N -0.076 120.030 120.200 -0.156 0.000 2.110 89 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 89 E C 2.225 178.834 176.600 0.014 0.000 0.988 89 E CA 1.354 57.677 56.400 -0.129 0.000 0.804 89 E CB -0.138 29.429 29.700 -0.221 0.000 0.745 89 E HN 0.498 nan 8.360 nan 0.000 0.458 90 A N 1.209 124.097 122.820 0.115 0.000 1.898 90 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 90 A C 2.325 179.976 177.584 0.111 0.000 1.181 90 A CA 0.847 52.974 52.037 0.151 0.000 0.620 90 A CB -0.587 18.583 19.000 0.284 0.000 0.819 90 A HN 0.146 nan 8.150 nan 0.000 0.442 91 I N -0.173 120.457 120.570 0.101 0.000 2.163 91 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 91 I C 2.157 178.310 176.117 0.059 0.000 1.085 91 I CA 1.653 62.991 61.300 0.063 0.000 1.347 91 I CB -0.308 37.708 38.000 0.026 0.000 1.044 91 I HN 0.303 nan 8.210 nan 0.000 0.408 92 K N 0.834 121.253 120.400 0.032 0.000 2.442 92 K HA -0.169 4.151 4.320 -0.000 0.000 0.199 92 K C 1.546 178.169 176.600 0.037 0.000 1.044 92 K CA 0.947 57.248 56.287 0.024 0.000 0.941 92 K CB -0.121 32.377 32.500 -0.004 0.000 0.759 92 K HN 0.382 nan 8.250 nan 0.000 0.472 93 K N 0.222 120.656 120.400 0.056 0.000 2.444 93 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 93 K C 0.181 176.824 176.600 0.072 0.000 1.024 93 K CA -0.131 56.187 56.287 0.050 0.000 1.077 93 K CB 0.015 32.545 32.500 0.049 0.000 0.833 93 K HN 0.128 nan 8.250 nan 0.000 0.517 94 H N 1.362 120.423 119.070 -0.016 0.000 2.964 94 H HA 0.046 4.602 4.556 -0.000 0.000 0.328 94 H C 0.814 176.121 175.328 -0.036 0.000 1.030 94 H CA 0.665 56.695 56.048 -0.029 0.000 1.445 94 H CB 0.489 30.219 29.762 -0.054 0.000 1.449 94 H HN -0.084 nan 8.280 nan 0.000 0.581 95 R N 2.543 122.754 120.500 -0.482 0.000 2.610 95 R HA 0.168 4.508 4.340 -0.000 0.000 0.171 95 R C 0.010 176.006 176.300 -0.508 0.000 0.892 95 R CA 0.780 56.634 56.100 -0.411 0.000 1.086 95 R CB -0.347 29.849 30.300 -0.173 0.000 1.320 95 R HN 0.659 nan 8.270 nan 0.000 0.582 96 S N -1.073 114.421 115.700 -0.343 0.000 2.704 96 S HA 0.751 5.221 4.470 -0.000 0.000 0.296 96 S C 0.423 175.034 174.600 0.019 0.000 1.138 96 S CA -0.162 57.938 58.200 -0.166 0.000 0.875 96 S CB 2.518 65.669 63.200 -0.082 0.000 1.151 96 S HN 0.609 nan 8.310 nan 0.000 0.500 97 G N 0.691 109.515 108.800 0.040 0.000 2.645 97 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 97 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 97 G C -1.001 173.992 174.900 0.156 0.000 1.322 97 G CA -0.332 44.812 45.100 0.072 0.000 0.898 97 G HN 0.956 nan 8.290 nan 0.000 0.573 98 Q N -0.840 119.037 119.800 0.128 0.000 2.241 98 Q HA 0.597 4.936 4.340 -0.000 0.000 0.254 98 Q C -0.277 175.728 176.000 0.007 0.000 0.917 98 Q CA -0.788 55.061 55.803 0.077 0.000 0.919 98 Q CB 2.128 31.014 28.738 0.245 0.000 1.237 98 Q HN 0.567 nan 8.270 nan 0.000 0.434 99 L N 3.063 124.078 121.223 -0.347 0.000 2.264 99 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 99 L C -1.756 174.893 176.870 -0.368 0.000 1.044 99 L CA 0.090 54.696 54.840 -0.389 0.000 0.807 99 L CB 0.393 41.984 42.059 -0.779 0.000 1.192 99 L HN 0.548 nan 8.230 nan 0.000 0.425 100 W N 4.825 126.125 121.300 0.001 0.000 2.736 100 W HA 0.432 5.092 4.660 0.000 0.000 0.335 100 W C -1.007 175.603 176.519 0.151 0.000 1.059 100 W CA -0.466 56.940 57.345 0.102 0.000 1.226 100 W CB 1.577 31.118 29.460 0.135 0.000 1.416 100 W HN 0.351 nan 8.180 nan 0.000 0.505 101 F N 4.939 125.060 119.950 0.286 0.000 2.404 101 F HA 0.704 5.231 4.527 -0.000 0.000 0.354 101 F C -0.987 174.987 175.800 0.289 0.000 1.122 101 F CA -0.671 57.463 58.000 0.223 0.000 1.080 101 F CB 0.371 39.434 39.000 0.104 0.000 1.131 101 F HN 0.090 nan 8.300 nan 0.000 0.471 102 L N 6.384 127.498 121.223 -0.180 0.000 2.341 102 L HA 0.798 5.138 4.340 -0.000 0.000 0.267 102 L C -1.211 175.571 176.870 -0.147 0.000 1.009 102 L CA -1.370 53.460 54.840 -0.017 0.000 0.819 102 L CB 2.125 44.228 42.059 0.074 0.000 1.323 102 L HN 0.281 nan 8.230 nan 0.000 0.425 103 V N 1.976 121.934 119.914 0.074 0.000 2.623 103 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 103 V C -0.574 175.647 176.094 0.211 0.000 1.054 103 V CA -0.708 61.684 62.300 0.154 0.000 0.882 103 V CB 2.025 33.988 31.823 0.233 0.000 1.002 103 V HN 0.650 nan 8.190 nan 0.000 0.424 104 R N 1.981 122.605 120.500 0.207 0.000 2.686 104 R HA 0.628 4.968 4.340 -0.000 0.000 0.283 104 R C -0.094 176.193 176.300 -0.023 0.000 0.978 104 R CA -0.515 55.659 56.100 0.123 0.000 0.897 104 R CB 2.329 32.669 30.300 0.066 0.000 1.192 104 R HN 0.877 nan 8.270 nan 0.000 0.457 105 S N 1.796 117.355 115.700 -0.236 0.000 2.632 105 S HA 0.501 4.971 4.470 -0.000 0.000 0.267 105 S C -2.273 172.005 174.600 -0.536 0.000 1.276 105 S CA -1.043 56.601 58.200 -0.926 0.000 0.998 105 S CB 0.899 63.718 63.200 -0.634 0.000 0.953 105 S HN 0.229 nan 8.310 nan 0.000 0.547 106 P HA 0.339 nan 4.420 nan 0.000 0.269 106 P C -0.908 176.281 177.300 -0.186 0.000 1.215 106 P CA -0.086 62.868 63.100 -0.244 0.000 0.780 106 P CB 0.239 31.871 31.700 -0.113 0.000 0.898 107 I N 2.454 122.903 120.570 -0.201 0.000 2.500 107 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 107 I C -0.603 175.324 176.117 -0.317 0.000 1.063 107 I CA -0.531 60.624 61.300 -0.242 0.000 1.062 107 I CB 1.221 39.066 38.000 -0.258 0.000 1.223 107 I HN 0.071 nan 8.210 nan 0.000 0.435 108 L N 5.742 126.786 121.223 -0.299 0.000 2.329 108 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 108 L C -0.590 176.188 176.870 -0.153 0.000 1.014 108 L CA -0.673 54.012 54.840 -0.257 0.000 0.814 108 L CB 1.646 43.549 42.059 -0.261 0.000 1.257 108 L HN 0.528 nan 8.230 nan 0.000 0.424 109 H N 1.925 120.922 119.070 -0.122 0.000 2.539 109 H HA 0.600 5.156 4.556 -0.000 0.000 0.332 109 H C -1.064 174.180 175.328 -0.139 0.000 1.031 109 H CA -0.831 55.148 56.048 -0.115 0.000 1.206 109 H CB 2.376 32.094 29.762 -0.074 0.000 1.446 109 H HN 0.255 nan 8.280 nan 0.000 0.496 110 V N 2.973 122.845 119.914 -0.070 0.000 2.577 110 V HA 0.389 4.509 4.120 -0.000 0.000 0.303 110 V C 0.545 176.425 176.094 -0.357 0.000 1.042 110 V CA -0.931 61.245 62.300 -0.207 0.000 0.872 110 V CB 1.835 33.536 31.823 -0.203 0.000 0.998 110 V HN 0.936 nan 8.190 nan 0.000 0.423 111 G N 2.652 110.948 108.800 -0.840 0.000 2.444 111 G HA2 0.687 4.646 3.960 -0.000 0.000 0.268 111 G HA3 0.687 4.646 3.960 -0.000 0.000 0.268 111 G C -0.361 174.292 174.900 -0.411 0.000 1.203 111 G CA 0.096 44.556 45.100 -1.066 0.000 0.835 111 G HN 1.196 nan 8.290 nan 0.000 0.543 112 A N 1.468 124.273 122.820 -0.025 0.000 2.414 112 A HA 0.675 4.995 4.320 -0.000 0.000 0.306 112 A C 0.916 178.539 177.584 0.065 0.000 1.054 112 A CA -0.587 51.519 52.037 0.114 0.000 0.724 112 A CB 1.904 20.968 19.000 0.106 0.000 1.267 112 A HN 0.707 nan 8.150 nan 0.000 0.418 113 K N 0.893 121.002 120.400 -0.485 0.000 1.985 113 K HA -0.045 4.275 4.320 -0.000 0.000 0.210 113 K C 0.930 177.526 176.600 -0.006 0.000 1.047 113 K CA 2.536 58.366 56.287 -0.762 0.000 0.932 113 K CB -0.182 31.624 32.500 -1.157 0.000 0.716 113 K HN 0.905 nan 8.250 nan 0.000 0.439 114 T N -2.455 112.099 114.554 -0.001 0.000 2.930 114 T HA 0.273 4.623 4.350 -0.000 0.000 0.290 114 T C 0.784 175.597 174.700 0.189 0.000 1.052 114 T CA -0.698 61.512 62.100 0.183 0.000 1.017 114 T CB 1.194 70.063 68.868 0.002 0.000 1.137 114 T HN 0.045 nan 8.240 nan 0.000 0.511 115 L N 0.908 122.282 121.223 0.251 0.000 2.042 115 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 115 L C 2.640 179.546 176.870 0.060 0.000 1.076 115 L CA 2.163 57.075 54.840 0.120 0.000 0.749 115 L CB -0.927 41.214 42.059 0.137 0.000 0.893 115 L HN 0.994 nan 8.230 nan 0.000 0.432 116 E N -0.897 119.334 120.200 0.052 0.000 2.118 116 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 116 E C 1.615 178.239 176.600 0.041 0.000 0.992 116 E CA 1.516 57.935 56.400 0.032 0.000 0.804 116 E CB -0.053 29.654 29.700 0.012 0.000 0.741 116 E HN 0.590 nan 8.360 nan 0.000 0.458 117 D N 0.203 120.619 120.400 0.026 0.000 2.144 117 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 117 D C 1.855 178.303 176.300 0.247 0.000 0.978 117 D CA 1.177 55.224 54.000 0.077 0.000 0.833 117 D CB -0.200 40.492 40.800 -0.180 0.000 0.961 117 D HN 0.287 nan 8.370 nan 0.000 0.470 118 A N 0.980 123.884 122.820 0.140 0.000 1.883 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 118 A C 2.584 180.193 177.584 0.042 0.000 1.186 118 A CA 1.248 53.333 52.037 0.081 0.000 0.624 118 A CB -0.820 18.174 19.000 -0.009 0.000 0.822 118 A HN 0.137 nan 8.150 nan 0.000 0.444 119 V N 0.617 120.554 119.914 0.039 0.000 2.343 119 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 119 V C 2.470 178.585 176.094 0.035 0.000 1.051 119 V CA 2.264 64.581 62.300 0.028 0.000 1.036 119 V CB -0.669 31.170 31.823 0.027 0.000 0.654 119 V HN 0.545 nan 8.190 nan 0.000 0.451 120 K N -0.234 120.203 120.400 0.062 0.000 2.026 120 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 120 K C 2.151 178.771 176.600 0.032 0.000 1.048 120 K CA 1.409 57.735 56.287 0.065 0.000 0.929 120 K CB -0.537 32.029 32.500 0.109 0.000 0.713 120 K HN 0.313 nan 8.250 nan 0.000 0.439 121 L N 1.587 122.813 121.223 0.004 0.000 2.046 121 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 121 L C 2.162 178.983 176.870 -0.081 0.000 1.077 121 L CA 1.370 56.130 54.840 -0.133 0.000 0.747 121 L CB -0.418 41.434 42.059 -0.345 0.000 0.896 121 L HN -0.127 nan 8.230 nan 0.000 0.432 122 V N 0.546 120.435 119.914 -0.042 0.000 2.255 122 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 122 V C 2.419 178.521 176.094 0.012 0.000 1.051 122 V CA 2.074 64.365 62.300 -0.016 0.000 1.018 122 V CB -0.942 30.880 31.823 -0.003 0.000 0.641 122 V HN 0.529 nan 8.190 nan 0.000 0.445 123 N N -0.012 118.698 118.700 0.017 0.000 2.166 123 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 123 N C 1.636 177.165 175.510 0.032 0.000 1.019 123 N CA 1.292 54.358 53.050 0.028 0.000 0.856 123 N CB -0.526 37.977 38.487 0.027 0.000 0.993 123 N HN 0.429 nan 8.380 nan 0.000 0.426 124 L N 0.966 122.200 121.223 0.020 0.000 2.056 124 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 124 L C 2.026 178.927 176.870 0.052 0.000 1.078 124 L CA 1.570 56.424 54.840 0.024 0.000 0.749 124 L CB -0.961 41.096 42.059 -0.002 0.000 0.901 124 L HN 0.109 nan 8.230 nan 0.000 0.433 125 A N -1.057 121.790 122.820 0.045 0.000 1.930 125 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 125 A C 2.263 179.977 177.584 0.217 0.000 1.175 125 A CA 1.839 53.952 52.037 0.127 0.000 0.627 125 A CB -1.063 17.946 19.000 0.015 0.000 0.815 125 A HN 0.318 nan 8.150 nan 0.000 0.443 126 V N 0.998 120.989 119.914 0.128 0.000 2.358 126 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 126 V C 2.956 179.094 176.094 0.074 0.000 1.047 126 V CA 2.342 64.707 62.300 0.108 0.000 1.035 126 V CB -0.785 31.083 31.823 0.075 0.000 0.658 126 V HN 0.807 nan 8.190 nan 0.000 0.452 127 S N -1.507 114.230 115.700 0.063 0.000 2.447 127 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 127 S C 1.699 176.322 174.600 0.039 0.000 1.006 127 S CA 1.351 59.575 58.200 0.040 0.000 0.957 127 S CB -0.935 62.286 63.200 0.035 0.000 0.773 127 S HN 0.555 nan 8.310 nan 0.000 0.507 128 C N 1.496 120.844 119.300 0.080 0.000 2.576 128 C HA 0.571 5.031 4.460 -0.000 0.000 0.267 128 C C 2.022 176.986 174.990 -0.045 0.000 1.364 128 C CA -0.013 59.053 59.018 0.079 0.000 1.723 128 C CB -1.353 26.509 27.740 0.204 0.000 1.778 128 C HN 0.891 nan 8.230 nan 0.000 0.572 129 G N -0.305 108.450 108.800 -0.075 0.000 2.179 129 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 129 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 129 G C -0.057 174.639 174.900 -0.340 0.000 0.990 129 G CA -0.471 44.492 45.100 -0.228 0.000 0.646 129 G HN 0.428 nan 8.290 nan 0.000 0.517 130 F N 2.112 122.067 119.950 0.009 0.000 2.509 130 F HA 0.438 4.965 4.527 -0.000 0.000 0.344 130 F C 1.692 177.498 175.800 0.011 0.000 1.197 130 F CA -0.777 57.228 58.000 0.008 0.000 1.294 130 F CB 0.936 39.940 39.000 0.006 0.000 1.643 130 F HN -0.173 nan 8.300 nan 0.000 0.596 131 K N 0.169 120.605 120.400 0.060 0.000 2.160 131 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 131 K C 1.004 177.709 176.600 0.174 0.000 1.047 131 K CA 1.332 57.640 56.287 0.035 0.000 0.930 131 K CB -0.345 32.084 32.500 -0.118 0.000 0.720 131 K HN 0.432 nan 8.250 nan 0.000 0.450 132 Y N 1.329 121.689 120.300 0.100 0.000 2.496 132 Y HA 0.170 4.720 4.550 -0.000 0.000 0.313 132 Y C 0.401 176.339 175.900 0.062 0.000 1.184 132 Y CA -1.136 57.008 58.100 0.073 0.000 1.275 132 Y CB -0.617 37.884 38.460 0.068 0.000 1.103 132 Y HN -0.202 nan 8.280 nan 0.000 0.513 133 S N 1.887 117.717 115.700 0.218 0.000 2.576 133 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 133 S C 0.257 174.898 174.600 0.069 0.000 1.339 133 S CA -0.284 57.983 58.200 0.111 0.000 1.039 133 S CB 0.561 63.811 63.200 0.085 0.000 0.902 133 S HN 0.741 nan 8.310 nan 0.000 0.516 134 N N -0.093 118.620 118.700 0.022 0.000 3.356 134 N HA 0.279 5.019 4.740 -0.000 0.000 0.246 134 N C -1.857 173.633 175.510 -0.034 0.000 1.480 134 N CA -0.819 52.230 53.050 -0.002 0.000 0.877 134 N CB 0.250 38.735 38.487 -0.003 0.000 1.431 134 N HN 0.399 nan 8.380 nan 0.000 0.500 135 I N 1.039 121.581 120.570 -0.047 0.000 2.291 135 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 135 I C 1.370 177.436 176.117 -0.085 0.000 1.050 135 I CA -0.492 60.761 61.300 -0.078 0.000 1.245 135 I CB 1.133 39.084 38.000 -0.081 0.000 1.405 135 I HN 0.695 nan 8.210 nan 0.000 0.478 136 K N 4.504 124.839 120.400 -0.108 0.000 2.103 136 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 136 K C 0.304 176.832 176.600 -0.119 0.000 1.052 136 K CA 0.960 57.176 56.287 -0.119 0.000 0.945 136 K CB 0.342 32.733 32.500 -0.182 0.000 0.722 136 K HN 0.745 nan 8.250 nan 0.000 0.443 137 S N -0.709 114.910 115.700 -0.135 0.000 2.543 137 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 137 S C -0.873 173.643 174.600 -0.140 0.000 1.149 137 S CA -1.141 56.988 58.200 -0.117 0.000 0.866 137 S CB 1.274 64.409 63.200 -0.107 0.000 1.111 137 S HN 0.104 nan 8.310 nan 0.000 0.457 138 I N 2.513 123.016 120.570 -0.112 0.000 2.478 138 I HA 0.652 4.822 4.170 -0.000 0.000 0.287 138 I C 0.042 176.136 176.117 -0.039 0.000 1.042 138 I CA -0.352 60.866 61.300 -0.136 0.000 1.067 138 I CB 2.052 39.979 38.000 -0.122 0.000 1.233 138 I HN 1.004 nan 8.210 nan 0.000 0.431 139 S N 2.904 118.608 115.700 0.007 0.000 2.903 139 S HA 0.404 4.874 4.470 -0.000 0.000 0.314 139 S C 0.240 174.929 174.600 0.147 0.000 1.177 139 S CA -0.692 57.546 58.200 0.063 0.000 0.859 139 S CB 1.643 64.866 63.200 0.037 0.000 1.265 139 S HN 0.589 nan 8.310 nan 0.000 0.584 140 N N 0.218 118.988 118.700 0.117 0.000 2.270 140 N HA 0.109 4.848 4.740 -0.000 0.000 0.181 140 N C 1.570 177.172 175.510 0.154 0.000 1.016 140 N CA 0.835 53.962 53.050 0.128 0.000 0.870 140 N CB -0.083 38.448 38.487 0.074 0.000 0.979 140 N HN 0.492 nan 8.380 nan 0.000 0.431 141 K N 0.068 120.548 120.400 0.132 0.000 2.137 141 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 141 K C 0.004 176.734 176.600 0.216 0.000 1.052 141 K CA 0.840 57.208 56.287 0.135 0.000 0.961 141 K CB 0.285 32.833 32.500 0.080 0.000 0.741 141 K HN 0.224 nan 8.250 nan 0.000 0.452 142 K N -0.195 120.334 120.400 0.216 0.000 2.607 142 K HA 0.334 4.654 4.320 -0.000 0.000 0.287 142 K C -1.681 174.920 176.600 0.000 0.000 0.996 142 K CA -0.831 55.601 56.287 0.243 0.000 0.876 142 K CB 1.158 33.842 32.500 0.307 0.000 1.496 142 K HN -0.083 nan 8.250 nan 0.000 0.415 143 L N 2.514 123.633 121.223 -0.174 0.000 2.294 143 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 143 L C -1.254 175.473 176.870 -0.239 0.000 1.015 143 L CA -1.082 53.504 54.840 -0.424 0.000 0.831 143 L CB 0.890 42.376 42.059 -0.955 0.000 1.217 143 L HN 0.556 nan 8.230 nan 0.000 0.420 144 I N 5.868 126.314 120.570 -0.206 0.000 2.359 144 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 144 I C -0.005 176.003 176.117 -0.181 0.000 0.987 144 I CA -0.560 60.619 61.300 -0.201 0.000 1.225 144 I CB 1.718 39.584 38.000 -0.223 0.000 1.366 144 I HN 0.240 nan 8.210 nan 0.000 0.466 145 V N 6.126 125.946 119.914 -0.157 0.000 2.435 145 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 145 V C 0.201 176.255 176.094 -0.066 0.000 1.030 145 V CA -0.679 61.553 62.300 -0.114 0.000 0.881 145 V CB 1.919 33.672 31.823 -0.118 0.000 0.983 145 V HN 0.738 nan 8.190 nan 0.000 0.445 146 E N 4.952 125.136 120.200 -0.026 0.000 2.145 146 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 146 E C -1.244 175.353 176.600 -0.005 0.000 0.906 146 E CA -0.548 55.892 56.400 0.066 0.000 0.761 146 E CB 1.225 30.983 29.700 0.097 0.000 1.116 146 E HN 0.631 nan 8.360 nan 0.000 0.408 147 I N 4.940 125.462 120.570 -0.080 0.000 2.339 147 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 147 I C 0.072 176.102 176.117 -0.146 0.000 0.994 147 I CA -0.511 60.682 61.300 -0.178 0.000 1.191 147 I CB 1.350 39.101 38.000 -0.415 0.000 1.343 147 I HN 0.459 nan 8.210 nan 0.000 0.458 148 R N 3.622 124.163 120.500 0.068 0.000 2.680 148 R HA 0.509 4.849 4.340 -0.000 0.000 0.269 148 R C -1.347 175.179 176.300 0.378 0.000 1.026 148 R CA -0.421 55.791 56.100 0.186 0.000 0.889 148 R CB 2.358 32.743 30.300 0.143 0.000 1.241 148 R HN 0.617 nan 8.270 nan 0.000 0.463 149 S N -0.850 115.026 115.700 0.293 0.000 2.722 149 S HA 0.241 4.711 4.470 -0.000 0.000 0.292 149 S C 1.143 175.766 174.600 0.040 0.000 1.135 149 S CA -0.020 58.265 58.200 0.142 0.000 1.003 149 S CB 1.467 64.725 63.200 0.097 0.000 1.067 149 S HN 0.691 nan 8.310 nan 0.000 0.546 150 T N -0.114 114.346 114.554 -0.155 0.000 3.009 150 T HA 0.187 4.537 4.350 -0.000 0.000 0.258 150 T C 0.375 175.088 174.700 0.021 0.000 1.063 150 T CA 0.335 62.255 62.100 -0.300 0.000 1.139 150 T CB -0.408 68.146 68.868 -0.524 0.000 0.890 150 T HN 0.505 nan 8.240 nan 0.000 0.471 151 E N 2.483 122.764 120.200 0.135 0.000 2.465 151 E HA 0.345 4.695 4.350 -0.000 0.000 0.260 151 E C 0.438 177.235 176.600 0.329 0.000 0.980 151 E CA 0.321 56.850 56.400 0.215 0.000 0.927 151 E CB 0.375 30.185 29.700 0.184 0.000 0.934 151 E HN 0.768 nan 8.360 nan 0.000 0.459 155 V N 2.073 122.331 119.914 0.573 0.000 2.623 155 V HA 0.285 4.405 4.120 -0.000 0.000 0.304 155 V C -0.282 175.859 176.094 0.079 0.000 1.054 155 V CA -0.828 61.659 62.300 0.313 0.000 0.882 155 V CB 2.211 34.116 31.823 0.136 0.000 1.002 155 V HN 0.451 nan 8.190 nan 0.000 0.424 156 L N 5.341 126.368 121.223 -0.328 0.000 2.361 156 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 156 L C 0.608 177.298 176.870 -0.300 0.000 1.113 156 L CA 0.700 55.033 54.840 -0.844 0.000 0.849 156 L CB 0.541 42.129 42.059 -0.786 0.000 1.155 156 L HN 0.654 nan 8.230 nan 0.000 0.452 157 L N 4.850 125.868 121.223 -0.341 0.000 2.408 157 L HA 0.495 4.835 4.340 -0.000 0.000 0.215 157 L C 1.056 177.711 176.870 -0.359 0.000 1.081 157 L CA 0.479 55.179 54.840 -0.233 0.000 0.840 157 L CB -0.252 41.677 42.059 -0.217 0.000 1.002 157 L HN 0.853 nan 8.230 nan 0.000 0.468 158 G N -0.620 107.815 108.800 -0.609 0.000 2.320 158 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 158 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 158 G C -1.803 172.625 174.900 -0.786 0.000 1.306 158 G CA -0.583 43.760 45.100 -1.262 0.000 0.836 158 G HN -0.061 nan 8.290 nan 0.000 0.517 159 E N -0.574 119.266 120.200 -0.600 0.000 2.352 159 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 159 E C -0.652 176.002 176.600 0.090 0.000 0.930 159 E CA -0.948 55.417 56.400 -0.058 0.000 0.765 159 E CB 1.937 31.692 29.700 0.093 0.000 1.219 159 E HN 0.559 nan 8.360 nan 0.000 0.434 160 N N 1.125 119.906 118.700 0.135 0.000 2.710 160 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 160 N C 0.617 176.056 175.510 -0.117 0.000 1.059 160 N CA 1.441 54.477 53.050 -0.024 0.000 0.720 160 N CB -0.839 37.648 38.487 -0.000 0.000 0.983 160 N HN 0.942 nan 8.380 nan 0.000 0.544 161 G N -1.247 107.424 108.800 -0.214 0.000 2.232 161 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.226 161 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.226 161 G C -0.173 174.713 174.900 -0.024 0.000 0.996 161 G CA 0.235 45.218 45.100 -0.196 0.000 0.626 161 G HN 0.605 nan 8.290 nan 0.000 0.509 162 E N 1.068 121.235 120.200 -0.055 0.000 2.227 162 E HA 0.514 4.864 4.350 -0.000 0.000 0.282 162 E C -0.100 176.280 176.600 -0.366 0.000 1.015 162 E CA -0.830 55.489 56.400 -0.134 0.000 0.823 162 E CB 0.379 30.035 29.700 -0.074 0.000 1.081 162 E HN 0.142 nan 8.360 nan 0.000 0.396 163 I N 5.893 126.309 120.570 -0.258 0.000 2.336 163 I HA 0.077 4.247 4.170 -0.000 0.000 0.292 163 I C 0.401 176.398 176.117 -0.200 0.000 0.991 163 I CA -0.243 60.866 61.300 -0.319 0.000 1.227 163 I CB 0.512 38.429 38.000 -0.138 0.000 1.366 163 I HN 0.676 nan 8.210 nan 0.000 0.466 164 F N 5.003 124.928 119.950 -0.041 0.000 2.220 164 F HA 0.011 4.538 4.527 -0.000 0.000 0.290 164 F C 1.421 177.232 175.800 0.019 0.000 1.080 164 F CA 0.102 58.090 58.000 -0.019 0.000 1.318 164 F CB -0.959 38.020 39.000 -0.035 0.000 1.063 164 F HN 0.296 nan 8.300 nan 0.000 0.498 165 V N 0.166 120.202 119.914 0.203 0.000 2.763 165 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 165 V C 0.669 176.837 176.094 0.123 0.000 1.059 165 V CA -0.711 61.708 62.300 0.200 0.000 1.138 165 V CB -0.025 31.788 31.823 -0.017 0.000 0.940 165 V HN 0.215 nan 8.190 nan 0.000 0.489 166 G N 2.345 111.246 108.800 0.168 0.000 2.525 166 G HA2 0.379 4.339 3.960 -0.000 0.000 0.287 166 G HA3 0.379 4.339 3.960 -0.000 0.000 0.287 166 G C 0.386 175.324 174.900 0.065 0.000 1.350 166 G CA 0.210 45.366 45.100 0.093 0.000 1.039 166 G HN 0.920 nan 8.290 nan 0.000 0.513 167 E N -0.786 119.437 120.200 0.038 0.000 2.076 167 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 167 E C 2.157 178.771 176.600 0.023 0.000 0.979 167 E CA 1.568 57.977 56.400 0.015 0.000 0.807 167 E CB -0.207 29.498 29.700 0.009 0.000 0.761 167 E HN 0.645 nan 8.360 nan 0.000 0.454 168 E N -1.085 119.140 120.200 0.042 0.000 2.038 168 E HA -0.249 4.100 4.350 -0.000 0.000 0.195 168 E C 1.883 178.538 176.600 0.093 0.000 1.000 168 E CA 1.229 57.657 56.400 0.045 0.000 0.803 168 E CB -0.362 29.359 29.700 0.034 0.000 0.750 168 E HN 0.339 nan 8.360 nan 0.000 0.448 169 Y N 1.100 121.371 120.300 -0.049 0.000 2.097 169 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 169 Y C 2.148 177.990 175.900 -0.097 0.000 1.152 169 Y CA 1.460 59.522 58.100 -0.062 0.000 1.136 169 Y CB -0.848 37.581 38.460 -0.051 0.000 0.975 169 Y HN 0.184 nan 8.280 nan 0.000 0.498 170 L N 1.143 122.302 121.223 -0.108 0.000 2.042 170 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 170 L C 2.157 178.908 176.870 -0.198 0.000 1.076 170 L CA 1.983 56.665 54.840 -0.263 0.000 0.749 170 L CB -1.326 40.626 42.059 -0.178 0.000 0.893 170 L HN 0.202 nan 8.230 nan 0.000 0.432 171 N N -0.157 118.489 118.700 -0.090 0.000 2.037 171 N HA -0.232 4.508 4.740 -0.000 0.000 0.196 171 N C 1.858 177.323 175.510 -0.074 0.000 1.034 171 N CA 1.455 54.465 53.050 -0.066 0.000 0.861 171 N CB -0.109 38.363 38.487 -0.025 0.000 1.039 171 N HN 0.233 nan 8.380 nan 0.000 0.427 172 K N 0.796 121.172 120.400 -0.040 0.000 2.025 172 K HA 0.021 4.340 4.320 -0.000 0.000 0.207 172 K C 2.250 178.801 176.600 -0.081 0.000 1.049 172 K CA 0.457 56.729 56.287 -0.024 0.000 0.933 172 K CB -0.642 31.888 32.500 0.051 0.000 0.714 172 K HN 0.316 nan 8.250 nan 0.000 0.438 173 I N 0.754 121.214 120.570 -0.183 0.000 2.151 173 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 173 I C 2.249 178.178 176.117 -0.313 0.000 1.080 173 I CA 1.200 62.299 61.300 -0.334 0.000 1.339 173 I CB -0.395 37.189 38.000 -0.693 0.000 1.039 173 I HN -0.135 nan 8.210 nan 0.000 0.409 174 V N 0.591 120.325 119.914 -0.301 0.000 2.358 174 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 174 V C 2.483 178.542 176.094 -0.058 0.000 1.047 174 V CA 2.185 64.394 62.300 -0.153 0.000 1.035 174 V CB -0.706 31.035 31.823 -0.138 0.000 0.658 174 V HN 0.522 nan 8.190 nan 0.000 0.452 175 E N 0.212 120.373 120.200 -0.065 0.000 2.058 175 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 175 E C 2.247 178.832 176.600 -0.026 0.000 0.997 175 E CA 1.721 58.098 56.400 -0.040 0.000 0.801 175 E CB -0.067 29.612 29.700 -0.036 0.000 0.746 175 E HN 0.432 nan 8.360 nan 0.000 0.450 176 I N 1.459 122.017 120.570 -0.021 0.000 2.226 176 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 176 I C 2.654 178.779 176.117 0.014 0.000 1.100 176 I CA 1.356 62.654 61.300 -0.004 0.000 1.374 176 I CB -1.687 36.321 38.000 0.013 0.000 1.057 176 I HN 0.214 nan 8.210 nan 0.000 0.413 177 A N 1.084 123.946 122.820 0.071 0.000 1.940 177 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 177 A C 2.082 179.702 177.584 0.059 0.000 1.176 177 A CA 1.832 53.962 52.037 0.155 0.000 0.631 177 A CB -0.664 18.579 19.000 0.405 0.000 0.814 177 A HN 0.427 nan 8.150 nan 0.000 0.446 178 N N 0.374 119.089 118.700 0.025 0.000 2.270 178 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 178 N C 1.026 176.501 175.510 -0.058 0.000 1.016 178 N CA 1.297 54.339 53.050 -0.014 0.000 0.870 178 N CB -0.364 38.109 38.487 -0.023 0.000 0.979 178 N HN 0.445 nan 8.380 nan 0.000 0.431 179 D N 1.149 121.509 120.400 -0.066 0.000 2.117 179 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 179 D C 0.895 177.088 176.300 -0.179 0.000 0.982 179 D CA 0.806 54.749 54.000 -0.095 0.000 0.828 179 D CB 0.033 40.789 40.800 -0.073 0.000 0.967 179 D HN 0.403 nan 8.370 nan 0.000 0.464 183 R N 0.244 120.639 120.500 -0.176 0.000 2.081 183 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 183 R C 1.573 177.854 176.300 -0.032 0.000 1.131 183 R CA 1.889 57.898 56.100 -0.153 0.000 0.960 183 R CB -0.267 29.889 30.300 -0.240 0.000 0.856 183 R HN 0.056 nan 8.270 nan 0.000 0.436 184 F N 1.616 121.557 119.950 -0.016 0.000 2.095 184 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 184 F C 2.261 178.096 175.800 0.058 0.000 1.104 184 F CA 1.181 59.192 58.000 0.019 0.000 1.232 184 F CB -0.630 38.413 39.000 0.072 0.000 0.987 184 F HN -0.171 nan 8.300 nan 0.000 0.475 185 K N 0.740 121.285 120.400 0.242 0.000 2.147 185 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 185 K C 1.881 178.552 176.600 0.118 0.000 1.049 185 K CA 1.221 57.607 56.287 0.165 0.000 0.936 185 K CB -0.733 31.837 32.500 0.117 0.000 0.722 185 K HN 0.435 nan 8.250 nan 0.000 0.446 186 E N 0.870 121.115 120.200 0.075 0.000 2.047 186 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 186 E C 2.006 178.634 176.600 0.047 0.000 0.987 186 E CA 0.973 57.398 56.400 0.041 0.000 0.799 186 E CB -0.045 29.655 29.700 0.000 0.000 0.752 186 E HN 0.291 nan 8.360 nan 0.000 0.449 187 K N 0.755 121.166 120.400 0.019 0.000 2.057 187 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 187 K C 2.228 178.969 176.600 0.235 0.000 1.049 187 K CA 0.938 57.199 56.287 -0.044 0.000 0.931 187 K CB -0.149 32.062 32.500 -0.482 0.000 0.714 187 K HN 0.084 nan 8.250 nan 0.000 0.440 188 L N 0.925 122.347 121.223 0.333 0.000 2.083 188 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 188 L C 2.490 179.466 176.870 0.178 0.000 1.083 188 L CA 1.059 56.096 54.840 0.327 0.000 0.752 188 L CB -0.283 41.920 42.059 0.240 0.000 0.899 188 L HN 0.082 nan 8.230 nan 0.000 0.433 189 K N 0.523 121.002 120.400 0.131 0.000 2.062 189 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 189 K C 2.189 178.838 176.600 0.081 0.000 1.051 189 K CA 1.247 57.586 56.287 0.086 0.000 0.941 189 K CB -0.155 32.384 32.500 0.066 0.000 0.719 189 K HN 0.003 nan 8.250 nan 0.000 0.440 190 R N -0.039 120.514 120.500 0.088 0.000 2.083 190 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 190 R C 2.146 178.500 176.300 0.091 0.000 1.137 190 R CA 1.744 57.889 56.100 0.075 0.000 0.951 190 R CB -0.550 29.787 30.300 0.062 0.000 0.851 190 R HN 0.271 nan 8.270 nan 0.000 0.434 191 L N 1.504 122.815 121.223 0.145 0.000 2.042 191 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 191 L C 2.109 179.012 176.870 0.055 0.000 1.076 191 L CA 2.068 56.979 54.840 0.119 0.000 0.749 191 L CB -0.730 41.423 42.059 0.156 0.000 0.893 191 L HN 0.300 nan 8.230 nan 0.000 0.432 192 E N -0.762 119.471 120.200 0.056 0.000 2.085 192 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 192 E C 2.100 178.720 176.600 0.034 0.000 0.994 192 E CA 1.499 57.919 56.400 0.034 0.000 0.801 192 E CB -0.110 29.613 29.700 0.039 0.000 0.743 192 E HN 0.740 nan 8.360 nan 0.000 0.453 193 S N -0.240 115.484 115.700 0.040 0.000 2.453 193 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 193 S C 1.673 176.293 174.600 0.033 0.000 1.005 193 S CA 0.344 58.565 58.200 0.035 0.000 0.949 193 S CB 0.096 63.317 63.200 0.034 0.000 0.774 193 S HN 0.061 nan 8.310 nan 0.000 0.510 194 K N 1.105 121.526 120.400 0.035 0.000 2.418 194 K HA 0.273 4.593 4.320 -0.000 0.000 0.195 194 K C 0.367 176.984 176.600 0.029 0.000 1.035 194 K CA 0.015 56.321 56.287 0.032 0.000 1.003 194 K CB -0.160 32.362 32.500 0.036 0.000 0.793 194 K HN 0.442 nan 8.250 nan 0.000 0.494 195 I N 3.266 123.852 120.570 0.026 0.000 2.501 195 I HA -0.031 4.139 4.170 -0.000 0.000 0.305 195 I C -0.390 175.753 176.117 0.044 0.000 1.197 195 I CA 0.260 61.578 61.300 0.029 0.000 1.793 195 I CB -1.711 36.301 38.000 0.021 0.000 1.521 195 I HN 0.018 nan 8.210 nan 0.000 0.843 196 N N 2.579 121.307 118.700 0.047 0.000 2.466 196 N HA 0.460 5.200 4.740 -0.000 0.000 0.294 196 N C 1.244 176.788 175.510 0.058 0.000 1.129 196 N CA -0.389 52.689 53.050 0.047 0.000 0.931 196 N CB 1.800 40.310 38.487 0.038 0.000 1.193 196 N HN 0.432 nan 8.380 nan 0.000 0.500 197 A N 1.717 124.568 122.820 0.051 0.000 1.869 197 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 197 A C 0.586 178.200 177.584 0.051 0.000 1.203 197 A CA 1.447 53.516 52.037 0.053 0.000 0.638 197 A CB -0.449 18.574 19.000 0.039 0.000 0.831 197 A HN 0.582 nan 8.150 nan 0.000 0.450 198 L N 0.000 121.247 121.223 0.040 0.000 2.949 198 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 198 L CA 0.000 54.860 54.840 0.034 0.000 0.813 198 L CB 0.000 42.072 42.059 0.022 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502