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 2ft2_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcKYGN KGcNGGFMTT XXXAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN SVGVDARHPS FFXXXXLYRS DATA SEQUENCE GVYYQNVNHG VXXXXXXLVV GYGVNSWXXX XXXXXXXGHN FGEEGYIRMA DATA SEQUENCE RNASFPSXXX XXXXYPEIXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.917 176.870 0.078 0.000 1.165 1 L CA 0.000 54.877 54.840 0.062 0.000 0.813 1 L CB 0.000 42.103 42.059 0.073 0.000 0.961 2 P HA 0.150 nan 4.420 nan 0.000 0.271 2 P C -0.474 176.917 177.300 0.150 0.000 1.218 2 P CA -0.205 62.932 63.100 0.062 0.000 0.780 2 P CB 1.035 32.725 31.700 -0.017 0.000 0.901 3 D N -0.298 120.159 120.400 0.096 0.000 2.219 3 D HA -0.057 4.582 4.640 -0.000 0.000 0.205 3 D C 0.801 177.225 176.300 0.208 0.000 0.970 3 D CA 1.238 55.322 54.000 0.139 0.000 0.851 3 D CB 0.059 40.895 40.800 0.060 0.000 0.943 3 D HN 0.537 nan 8.370 nan 0.000 0.488 4 S N -1.114 114.591 115.700 0.009 0.000 2.564 4 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 4 S C -0.850 173.437 174.600 -0.522 0.000 1.124 4 S CA -0.863 57.199 58.200 -0.231 0.000 0.869 4 S CB 2.752 65.872 63.200 -0.133 0.000 1.105 4 S HN -0.173 nan 8.310 nan 0.000 0.472 5 V N 1.395 120.821 119.914 -0.814 0.000 2.932 5 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 5 V C -1.697 174.086 176.094 -0.519 0.000 1.147 5 V CA -0.508 61.352 62.300 -0.735 0.000 0.951 5 V CB 2.162 33.441 31.823 -0.906 0.000 1.031 5 V HN 1.063 nan 8.190 nan 0.000 0.426 6 D N 2.043 122.168 120.400 -0.460 0.000 2.319 6 D HA 0.246 4.886 4.640 -0.000 0.000 0.237 6 D C -0.011 176.134 176.300 -0.259 0.000 1.353 6 D CA -0.426 53.414 54.000 -0.267 0.000 0.992 6 D CB 1.006 41.687 40.800 -0.200 0.000 1.368 6 D HN 0.493 nan 8.370 nan 0.000 0.564 7 W N 2.461 123.718 121.300 -0.073 0.000 2.538 7 W HA 0.015 4.675 4.660 -0.000 0.000 0.254 7 W C 2.127 178.629 176.519 -0.028 0.000 1.249 7 W CA 0.114 57.435 57.345 -0.040 0.000 1.253 7 W CB 0.164 29.616 29.460 -0.013 0.000 1.130 7 W HN 0.287 nan 8.180 nan 0.000 0.618 8 R N 0.197 120.767 120.500 0.117 0.000 2.115 8 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 8 R C 1.651 177.964 176.300 0.022 0.000 1.111 8 R CA 1.271 57.411 56.100 0.065 0.000 0.976 8 R CB -0.364 29.923 30.300 -0.023 0.000 0.870 8 R HN 0.322 nan 8.270 nan 0.000 0.445 9 E N 0.668 120.847 120.200 -0.035 0.000 2.268 9 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 9 E C 0.923 177.502 176.600 -0.035 0.000 0.995 9 E CA 0.930 57.294 56.400 -0.060 0.000 0.836 9 E CB 0.195 29.822 29.700 -0.121 0.000 0.763 9 E HN 0.285 nan 8.360 nan 0.000 0.491 10 K N -0.540 119.864 120.400 0.007 0.000 2.397 10 K HA 0.155 4.475 4.320 -0.000 0.000 0.202 10 K C 0.678 177.347 176.600 0.116 0.000 1.022 10 K CA 0.359 56.681 56.287 0.059 0.000 1.141 10 K CB 1.057 33.617 32.500 0.099 0.000 0.857 10 K HN 0.118 nan 8.250 nan 0.000 0.514 11 G N 1.065 109.923 108.800 0.097 0.000 2.249 11 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 11 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 11 G C 0.520 175.489 174.900 0.115 0.000 1.036 11 G CA 0.319 45.474 45.100 0.091 0.000 0.824 11 G HN 0.462 nan 8.290 nan 0.000 0.504 12 C N -0.248 119.153 119.300 0.168 0.000 2.884 12 C HA 0.524 4.984 4.460 -0.000 0.000 0.287 12 C C 0.997 176.051 174.990 0.107 0.000 1.310 12 C CA -0.214 58.886 59.018 0.137 0.000 1.725 12 C CB -0.564 27.281 27.740 0.175 0.000 2.060 12 C HN 0.414 nan 8.230 nan 0.000 0.618 13 V N 1.850 121.842 119.914 0.129 0.000 2.444 13 V HA 0.411 4.531 4.120 -0.000 0.000 0.294 13 V C 0.590 176.756 176.094 0.119 0.000 1.022 13 V CA -0.241 62.139 62.300 0.133 0.000 0.850 13 V CB 1.704 33.644 31.823 0.196 0.000 0.992 13 V HN 0.475 nan 8.190 nan 0.000 0.426 14 T N 1.049 115.662 114.554 0.097 0.000 2.754 14 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 14 T C 0.200 174.960 174.700 0.101 0.000 0.997 14 T CA -0.443 61.709 62.100 0.086 0.000 0.982 14 T CB 1.020 69.929 68.868 0.069 0.000 1.027 14 T HN 0.822 nan 8.240 nan 0.000 0.529 15 E N 0.039 120.291 120.200 0.086 0.000 2.398 15 E HA 0.213 4.563 4.350 -0.000 0.000 0.263 15 E C -0.533 176.109 176.600 0.070 0.000 1.046 15 E CA -0.793 55.661 56.400 0.090 0.000 0.908 15 E CB 0.565 30.306 29.700 0.069 0.000 0.963 15 E HN 0.474 nan 8.360 nan 0.000 0.431 16 V N 4.633 124.589 119.914 0.069 0.000 2.673 16 V HA 0.008 4.128 4.120 -0.000 0.000 0.303 16 V C 0.461 176.559 176.094 0.007 0.000 1.046 16 V CA 0.283 62.578 62.300 -0.007 0.000 1.126 16 V CB 0.697 32.519 31.823 -0.001 0.000 0.934 16 V HN 0.630 nan 8.190 nan 0.000 0.487 17 K N 3.564 123.889 120.400 -0.124 0.000 2.139 17 K HA 0.430 4.750 4.320 -0.000 0.000 0.243 17 K C -0.887 175.561 176.600 -0.255 0.000 0.983 17 K CA -0.682 55.483 56.287 -0.202 0.000 0.890 17 K CB 1.657 33.913 32.500 -0.407 0.000 1.090 17 K HN 0.650 nan 8.250 nan 0.000 0.445 18 Y N 1.948 122.052 120.300 -0.327 0.000 2.376 18 Y HA 0.056 4.606 4.550 -0.000 0.000 0.326 18 Y C 1.326 177.107 175.900 -0.199 0.000 0.970 18 Y CA -0.250 57.729 58.100 -0.203 0.000 1.248 18 Y CB 1.103 39.536 38.460 -0.045 0.000 1.117 18 Y HN 0.599 nan 8.280 nan 0.000 0.476 19 Q N 4.424 123.863 119.800 -0.602 0.000 2.369 19 Q HA 0.250 4.590 4.340 -0.000 0.000 0.206 19 Q C 1.171 177.116 176.000 -0.093 0.000 0.963 19 Q CA 0.720 56.382 55.803 -0.236 0.000 0.894 19 Q CB 0.213 28.895 28.738 -0.092 0.000 0.965 19 Q HN 0.922 nan 8.270 nan 0.000 0.475 20 G N 1.156 109.500 108.800 -0.759 0.000 2.552 20 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 20 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 20 G C 0.301 175.063 174.900 -0.230 0.000 1.234 20 G CA 0.156 44.944 45.100 -0.519 0.000 0.944 20 G HN 0.340 nan 8.290 nan 0.000 0.568 21 S N -0.495 115.152 115.700 -0.089 0.000 2.701 21 S HA 0.273 4.743 4.470 -0.000 0.000 0.220 21 S C 0.702 175.296 174.600 -0.011 0.000 0.954 21 S CA 0.660 58.823 58.200 -0.061 0.000 0.936 21 S CB -0.490 62.685 63.200 -0.041 0.000 0.777 21 S HN 1.074 nan 8.310 nan 0.000 0.518 22 c N 2.155 120.779 118.600 0.039 0.000 2.295 22 c HA 0.702 5.272 4.570 -0.000 0.000 0.331 22 c C 1.293 175.473 174.090 0.150 0.000 1.280 22 c CA -0.906 55.480 56.329 0.095 0.000 1.746 22 c CB -0.414 42.167 42.510 0.118 0.000 2.328 22 c HN 0.470 nan 8.230 nan 0.000 0.521 23 G N 4.686 113.574 108.800 0.145 0.000 3.197 23 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 23 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 23 G C 0.703 175.764 174.900 0.268 0.000 0.835 23 G CA 0.427 45.644 45.100 0.194 0.000 2.001 23 G HN 1.336 nan 8.290 nan 0.000 0.625 24 A N 0.417 123.349 122.820 0.186 0.000 2.507 24 A HA 0.235 4.555 4.320 -0.000 0.000 0.270 24 A C 2.170 179.627 177.584 -0.211 0.000 1.318 24 A CA 0.477 52.437 52.037 -0.129 0.000 0.924 24 A CB -0.828 18.098 19.000 -0.122 0.000 1.061 24 A HN 0.953 nan 8.150 nan 0.000 0.516 25 C N -1.016 118.327 119.300 0.072 0.000 2.401 25 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 25 C C 2.499 177.421 174.990 -0.114 0.000 1.233 25 C CA 1.005 60.031 59.018 0.014 0.000 1.753 25 C CB -1.908 25.811 27.740 -0.035 0.000 2.029 25 C HN 0.865 nan 8.230 nan 0.000 0.478 26 W N 2.497 123.722 121.300 -0.124 0.000 2.363 26 W HA 0.038 4.698 4.660 -0.000 0.000 0.296 26 W C 2.233 178.624 176.519 -0.214 0.000 1.212 26 W CA 1.400 58.633 57.345 -0.187 0.000 1.260 26 W CB -1.573 27.759 29.460 -0.214 0.000 1.131 26 W HN 0.490 nan 8.180 nan 0.000 0.530 27 A N 0.737 122.809 122.820 -1.247 0.000 1.897 27 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 27 A C 1.921 179.064 177.584 -0.735 0.000 1.181 27 A CA 1.310 52.624 52.037 -1.206 0.000 0.620 27 A CB -1.376 16.644 19.000 -1.634 0.000 0.821 27 A HN 0.222 nan 8.150 nan 0.000 0.443 28 F N -0.108 119.542 119.950 -0.502 0.000 2.186 28 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 28 F C 2.962 178.614 175.800 -0.246 0.000 1.090 28 F CA 1.418 59.206 58.000 -0.352 0.000 1.307 28 F CB -0.183 38.607 39.000 -0.351 0.000 1.019 28 F HN 0.279 nan 8.300 nan 0.000 0.489 29 S N 0.066 115.721 115.700 -0.073 0.000 2.356 29 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 29 S C 2.295 176.885 174.600 -0.017 0.000 1.032 29 S CA 1.219 59.385 58.200 -0.056 0.000 1.005 29 S CB -0.527 62.625 63.200 -0.080 0.000 0.867 29 S HN 0.295 nan 8.310 nan 0.000 0.449 30 A N 1.386 124.141 122.820 -0.108 0.000 1.877 30 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 30 A C 2.480 180.140 177.584 0.127 0.000 1.186 30 A CA 2.076 54.075 52.037 -0.064 0.000 0.620 30 A CB -1.334 17.453 19.000 -0.356 0.000 0.822 30 A HN 0.997 nan 8.150 nan 0.000 0.443 31 V N -1.650 118.246 119.914 -0.030 0.000 2.407 31 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 31 V C 2.346 178.462 176.094 0.037 0.000 1.055 31 V CA 1.998 64.295 62.300 -0.005 0.000 1.049 31 V CB -1.815 29.946 31.823 -0.104 0.000 0.662 31 V HN 0.418 nan 8.190 nan 0.000 0.455 32 G N 0.191 109.013 108.800 0.037 0.000 2.440 32 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 32 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 32 G C 1.741 176.669 174.900 0.047 0.000 1.154 32 G CA 1.375 46.501 45.100 0.044 0.000 0.767 32 G HN 0.896 nan 8.290 nan 0.000 0.552 33 A N 0.215 123.091 122.820 0.093 0.000 1.902 33 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 33 A C 2.340 179.933 177.584 0.015 0.000 1.181 33 A CA 1.618 53.701 52.037 0.077 0.000 0.623 33 A CB -0.409 18.720 19.000 0.215 0.000 0.818 33 A HN 0.401 nan 8.150 nan 0.000 0.443 34 L N 0.101 121.360 121.223 0.060 0.000 2.156 34 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 34 L C 2.105 178.972 176.870 -0.005 0.000 1.095 34 L CA 2.023 56.868 54.840 0.009 0.000 0.770 34 L CB -0.609 41.484 42.059 0.058 0.000 0.914 34 L HN 0.509 nan 8.230 nan 0.000 0.439 35 E N -0.543 119.662 120.200 0.009 0.000 2.118 35 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 35 E C 2.175 178.765 176.600 -0.017 0.000 0.992 35 E CA 1.198 57.602 56.400 0.007 0.000 0.804 35 E CB -0.273 29.441 29.700 0.023 0.000 0.741 35 E HN 0.645 nan 8.360 nan 0.000 0.458 36 A N 1.112 123.897 122.820 -0.057 0.000 1.873 36 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 36 A C 2.115 179.620 177.584 -0.132 0.000 1.186 36 A CA 1.069 53.032 52.037 -0.123 0.000 0.616 36 A CB -0.256 18.585 19.000 -0.266 0.000 0.823 36 A HN 0.083 nan 8.150 nan 0.000 0.442 37 Q N -0.759 118.967 119.800 -0.123 0.000 2.124 37 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 37 Q C 2.069 178.041 176.000 -0.048 0.000 0.977 37 Q CA 1.388 57.134 55.803 -0.096 0.000 0.850 37 Q CB -0.721 27.968 28.738 -0.080 0.000 0.901 37 Q HN 0.586 nan 8.270 nan 0.000 0.429 38 L N 1.272 122.478 121.223 -0.028 0.000 2.046 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 38 L C 2.248 179.120 176.870 0.003 0.000 1.077 38 L CA 1.890 56.727 54.840 -0.004 0.000 0.747 38 L CB -0.485 41.580 42.059 0.009 0.000 0.896 38 L HN 0.016 nan 8.230 nan 0.000 0.432 39 K N -0.247 120.153 120.400 0.001 0.000 2.057 39 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 39 K C 1.961 178.574 176.600 0.022 0.000 1.049 39 K CA 1.813 58.111 56.287 0.018 0.000 0.931 39 K CB -0.590 31.927 32.500 0.029 0.000 0.714 39 K HN 0.434 nan 8.250 nan 0.000 0.440 40 L N 0.052 121.278 121.223 0.004 0.000 2.131 40 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 40 L C 2.780 179.660 176.870 0.017 0.000 1.092 40 L CA 1.847 56.697 54.840 0.016 0.000 0.759 40 L CB -0.627 41.421 42.059 -0.017 0.000 0.903 40 L HN 0.341 nan 8.230 nan 0.000 0.435 41 K N -0.183 120.221 120.400 0.007 0.000 2.166 41 K HA -0.047 4.272 4.320 -0.000 0.000 0.201 41 K C 1.989 178.599 176.600 0.016 0.000 1.052 41 K CA 1.415 57.708 56.287 0.010 0.000 0.969 41 K CB -0.996 31.506 32.500 0.004 0.000 0.761 41 K HN 0.496 nan 8.250 nan 0.000 0.459 42 T N -5.344 109.220 114.554 0.017 0.000 2.990 42 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 42 T C 1.786 176.500 174.700 0.024 0.000 1.041 42 T CA 1.255 63.368 62.100 0.021 0.000 1.010 42 T CB 0.563 69.444 68.868 0.022 0.000 1.003 42 T HN 1.348 nan 8.240 nan 0.000 0.499 43 G N 1.540 110.356 108.800 0.027 0.000 2.176 43 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 43 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 43 G C -0.094 174.825 174.900 0.032 0.000 0.979 43 G CA 0.125 45.244 45.100 0.031 0.000 0.641 43 G HN 0.674 nan 8.290 nan 0.000 0.530 44 K N -0.119 120.299 120.400 0.030 0.000 2.206 44 K HA 0.637 4.957 4.320 -0.000 0.000 0.264 44 K C -0.721 175.900 176.600 0.034 0.000 0.967 44 K CA -0.986 55.319 56.287 0.032 0.000 0.844 44 K CB 2.261 34.780 32.500 0.031 0.000 1.099 44 K HN 0.089 nan 8.250 nan 0.000 0.441 45 L N 4.195 125.440 121.223 0.037 0.000 2.257 45 L HA 0.314 4.654 4.340 -0.000 0.000 0.290 45 L C -1.251 175.643 176.870 0.040 0.000 1.044 45 L CA -0.293 54.571 54.840 0.040 0.000 0.810 45 L CB 1.137 43.224 42.059 0.046 0.000 1.193 45 L HN 0.324 nan 8.230 nan 0.000 0.425 46 V N 3.904 123.841 119.914 0.039 0.000 2.623 46 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 46 V C 0.104 176.223 176.094 0.042 0.000 1.054 46 V CA -0.704 61.620 62.300 0.041 0.000 0.882 46 V CB 1.927 33.775 31.823 0.042 0.000 1.002 46 V HN 0.774 nan 8.190 nan 0.000 0.424 47 S N 5.199 120.926 115.700 0.045 0.000 2.549 47 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 47 S C -0.130 174.492 174.600 0.037 0.000 1.321 47 S CA -0.262 57.965 58.200 0.045 0.000 1.054 47 S CB 0.283 63.516 63.200 0.055 0.000 0.899 47 S HN 0.464 nan 8.310 nan 0.000 0.497 48 L N 1.824 123.060 121.223 0.021 0.000 2.358 48 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 48 L C 0.749 177.594 176.870 -0.042 0.000 1.032 48 L CA -0.684 54.161 54.840 0.007 0.000 0.805 48 L CB 1.213 43.278 42.059 0.009 0.000 1.253 48 L HN 0.501 nan 8.230 nan 0.000 0.452 49 S N 0.528 116.196 115.700 -0.052 0.000 2.423 49 S HA 0.256 4.726 4.470 -0.000 0.000 0.302 49 S C 0.918 175.336 174.600 -0.302 0.000 1.143 49 S CA -0.134 57.981 58.200 -0.141 0.000 1.080 49 S CB 0.751 63.873 63.200 -0.131 0.000 1.081 49 S HN 0.676 nan 8.310 nan 0.000 0.522 50 A N 4.532 127.095 122.820 -0.429 0.000 1.968 50 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 50 A C 2.048 179.297 177.584 -0.558 0.000 1.169 50 A CA 1.333 52.936 52.037 -0.723 0.000 0.638 50 A CB -0.631 17.465 19.000 -1.507 0.000 0.812 50 A HN 0.758 nan 8.150 nan 0.000 0.446 51 Q N 0.626 120.221 119.800 -0.343 0.000 2.124 51 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 51 Q C 1.784 177.420 176.000 -0.607 0.000 0.977 51 Q CA 2.127 57.753 55.803 -0.295 0.000 0.850 51 Q CB -0.659 28.003 28.738 -0.126 0.000 0.901 51 Q HN 0.817 nan 8.270 nan 0.000 0.429 52 N N -1.208 116.942 118.700 -0.916 0.000 2.094 52 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 52 N C 1.554 176.807 175.510 -0.428 0.000 1.023 52 N CA 1.229 53.759 53.050 -0.866 0.000 0.857 52 N CB -0.070 38.139 38.487 -0.463 0.000 1.013 52 N HN 0.284 nan 8.380 nan 0.000 0.426 53 L N 0.066 121.040 121.223 -0.415 0.000 2.072 53 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 53 L C 2.350 179.056 176.870 -0.273 0.000 1.079 53 L CA 0.566 55.163 54.840 -0.404 0.000 0.752 53 L CB -0.404 41.380 42.059 -0.459 0.000 0.906 53 L HN 0.099 nan 8.230 nan 0.000 0.436 54 V N 0.105 119.832 119.914 -0.311 0.000 2.332 54 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 54 V C 1.972 178.063 176.094 -0.005 0.000 1.055 54 V CA 2.025 64.278 62.300 -0.077 0.000 1.038 54 V CB -0.486 31.271 31.823 -0.109 0.000 0.651 54 V HN 0.465 nan 8.190 nan 0.000 0.450 55 D N -1.130 119.229 120.400 -0.068 0.000 2.249 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 55 D C 0.696 176.991 176.300 -0.009 0.000 0.962 55 D CA 0.642 54.650 54.000 0.013 0.000 0.860 55 D CB -0.129 40.746 40.800 0.126 0.000 0.955 55 D HN 0.438 nan 8.370 nan 0.000 0.505 56 c N 1.593 120.107 118.600 -0.143 0.000 2.258 56 c HA 0.356 4.925 4.570 -0.000 0.000 0.321 56 c C 0.851 174.638 174.090 -0.506 0.000 1.168 56 c CA -1.056 55.129 56.329 -0.240 0.000 1.531 56 c CB -0.326 42.066 42.510 -0.196 0.000 2.095 56 c HN 0.354 nan 8.230 nan 0.000 0.449 57 K N 0.107 120.473 120.400 -0.056 0.000 3.575 57 K HA -0.272 4.047 4.320 -0.000 0.000 0.272 57 K C 0.053 176.375 176.600 -0.463 0.000 1.019 57 K CA 1.887 58.023 56.287 -0.251 0.000 1.123 57 K CB -1.471 30.841 32.500 -0.314 0.000 1.364 57 K HN 0.678 nan 8.250 nan 0.000 0.482 58 Y N 0.616 120.906 120.300 -0.018 0.000 2.555 58 Y HA 0.326 4.876 4.550 -0.000 0.000 0.259 58 Y C 1.590 177.472 175.900 -0.029 0.000 1.179 58 Y CA 0.182 58.268 58.100 -0.023 0.000 1.230 58 Y CB 1.418 39.870 38.460 -0.014 0.000 1.146 58 Y HN 0.364 nan 8.280 nan 0.000 0.526 59 G N 0.616 109.437 108.800 0.036 0.000 2.168 59 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 59 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 59 G C -0.090 174.809 174.900 -0.003 0.000 0.997 59 G CA 0.083 45.219 45.100 0.060 0.000 0.708 59 G HN 0.311 nan 8.290 nan 0.000 0.520 60 N N -0.168 118.458 118.700 -0.122 0.000 2.472 60 N HA 0.561 5.301 4.740 -0.000 0.000 0.289 60 N C 0.604 175.943 175.510 -0.285 0.000 1.156 60 N CA -0.370 52.431 53.050 -0.416 0.000 0.940 60 N CB 1.101 39.169 38.487 -0.698 0.000 1.200 60 N HN 0.270 nan 8.380 nan 0.000 0.511 61 K N 0.433 120.630 120.400 -0.337 0.000 2.792 61 K HA 0.257 4.577 4.320 -0.000 0.000 0.207 61 K C 0.852 177.441 176.600 -0.018 0.000 1.103 61 K CA -0.345 55.855 56.287 -0.145 0.000 1.048 61 K CB 0.501 32.915 32.500 -0.143 0.000 0.777 61 K HN 0.800 nan 8.250 nan 0.000 0.468 62 G N 1.349 110.213 108.800 0.106 0.000 2.665 62 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.326 62 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.326 62 G C 1.053 176.154 174.900 0.335 0.000 1.231 62 G CA 0.641 45.925 45.100 0.307 0.000 0.992 62 G HN 0.409 nan 8.290 nan 0.000 0.549 63 c N 1.734 120.440 118.600 0.177 0.000 2.511 63 c HA 0.198 4.768 4.570 -0.000 0.000 0.277 63 c C 1.805 175.969 174.090 0.124 0.000 1.451 63 c CA 0.852 57.271 56.329 0.151 0.000 1.735 63 c CB -1.434 41.122 42.510 0.078 0.000 1.704 63 c HN 0.530 nan 8.230 nan 0.000 0.571 64 N N 0.489 119.245 118.700 0.094 0.000 2.275 64 N HA 0.289 5.029 4.740 -0.000 0.000 0.236 64 N C 0.512 176.004 175.510 -0.030 0.000 1.154 64 N CA 0.706 53.771 53.050 0.026 0.000 0.866 64 N CB 0.863 39.342 38.487 -0.014 0.000 1.093 64 N HN 0.584 nan 8.380 nan 0.000 0.515 65 G N -0.898 107.917 108.800 0.025 0.000 2.570 65 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 65 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 65 G C -0.478 173.896 174.900 -0.877 0.000 1.257 65 G CA -0.598 44.375 45.100 -0.212 0.000 0.846 65 G HN 0.453 nan 8.290 nan 0.000 0.627 66 G N -1.343 106.610 108.800 -1.411 0.000 2.428 66 G HA2 0.739 4.699 3.960 -0.000 0.000 0.304 66 G HA3 0.739 4.699 3.960 -0.000 0.000 0.304 66 G C -1.490 172.656 174.900 -1.258 0.000 1.303 66 G CA -0.529 43.428 45.100 -1.905 0.000 0.825 66 G HN 1.113 nan 8.290 nan 0.000 0.484 67 F N -0.013 119.552 119.950 -0.641 0.000 2.508 67 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 67 F C 1.401 177.079 175.800 -0.203 0.000 1.090 67 F CA -0.909 56.906 58.000 -0.309 0.000 0.945 67 F CB 2.364 41.196 39.000 -0.280 0.000 1.156 67 F HN 0.289 nan 8.300 nan 0.000 0.463 68 M N 0.451 120.035 119.600 -0.026 0.000 2.200 68 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 68 M C 2.307 178.150 176.300 -0.761 0.000 1.066 68 M CA 1.834 56.914 55.300 -0.367 0.000 1.127 68 M CB -0.761 31.640 32.600 -0.332 0.000 1.379 68 M HN 0.799 nan 8.290 nan 0.000 0.420 69 T N -2.130 112.175 114.554 -0.416 0.000 2.746 69 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 69 T C 1.318 175.702 174.700 -0.526 0.000 1.039 69 T CA 1.345 63.129 62.100 -0.528 0.000 1.142 69 T CB -1.510 67.182 68.868 -0.295 0.000 0.866 69 T HN 0.533 nan 8.240 nan 0.000 0.444 75 F N 1.449 121.318 119.950 -0.136 0.000 2.126 75 F HA -0.104 4.422 4.527 -0.000 0.000 0.299 75 F C 2.505 178.264 175.800 -0.070 0.000 1.096 75 F CA 1.926 59.842 58.000 -0.140 0.000 1.255 75 F CB -0.768 38.061 39.000 -0.286 0.000 0.997 75 F HN 0.400 nan 8.300 nan 0.000 0.479 76 Q N -0.486 119.382 119.800 0.113 0.000 2.170 76 Q HA -0.237 4.103 4.340 -0.000 0.000 0.203 76 Q C 2.118 178.188 176.000 0.117 0.000 0.976 76 Q CA 1.536 57.477 55.803 0.231 0.000 0.858 76 Q CB -0.854 28.092 28.738 0.347 0.000 0.907 76 Q HN 0.539 nan 8.270 nan 0.000 0.433 77 Y N 0.005 120.128 120.300 -0.294 0.000 2.145 77 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 77 Y C 1.638 177.396 175.900 -0.236 0.000 1.145 77 Y CA 1.829 59.557 58.100 -0.620 0.000 1.148 77 Y CB -0.273 37.563 38.460 -1.041 0.000 0.981 77 Y HN 0.158 nan 8.280 nan 0.000 0.507 78 I N -0.012 120.367 120.570 -0.319 0.000 2.286 78 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 78 I C 2.303 178.268 176.117 -0.253 0.000 1.115 78 I CA 1.559 62.658 61.300 -0.335 0.000 1.392 78 I CB -0.419 37.561 38.000 -0.035 0.000 1.065 78 I HN 0.281 nan 8.210 nan 0.000 0.418 79 I N 0.618 121.126 120.570 -0.103 0.000 2.163 79 I HA -0.280 3.889 4.170 -0.000 0.000 0.240 79 I C 2.134 178.201 176.117 -0.083 0.000 1.081 79 I CA 1.409 62.683 61.300 -0.044 0.000 1.353 79 I CB -0.520 37.513 38.000 0.056 0.000 1.054 79 I HN 0.197 nan 8.210 nan 0.000 0.407 80 D N 0.649 121.005 120.400 -0.072 0.000 2.117 80 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 80 D C 1.838 178.046 176.300 -0.153 0.000 0.987 80 D CA 1.398 55.371 54.000 -0.045 0.000 0.829 80 D CB -0.562 40.298 40.800 0.099 0.000 0.961 80 D HN 0.252 nan 8.370 nan 0.000 0.460 81 N N 0.434 118.901 118.700 -0.388 0.000 2.494 81 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 81 N C -0.197 175.110 175.510 -0.338 0.000 1.076 81 N CA 0.352 53.103 53.050 -0.497 0.000 0.908 81 N CB 0.070 37.896 38.487 -1.101 0.000 0.967 81 N HN -0.023 nan 8.380 nan 0.000 0.449 82 K N -1.846 118.413 120.400 -0.235 0.000 3.230 82 K HA -0.142 4.178 4.320 -0.000 0.000 0.285 82 K C -0.082 176.470 176.600 -0.079 0.000 1.196 82 K CA 0.450 56.669 56.287 -0.114 0.000 0.838 82 K CB -1.851 30.619 32.500 -0.049 0.000 1.262 82 K HN 0.459 nan 8.250 nan 0.000 0.492 83 G N 0.010 108.711 108.800 -0.165 0.000 2.339 83 G HA2 0.437 4.397 3.960 -0.000 0.000 0.302 83 G HA3 0.437 4.397 3.960 -0.000 0.000 0.302 83 G C -1.910 172.952 174.900 -0.064 0.000 1.425 83 G CA -0.593 44.490 45.100 -0.027 0.000 0.899 83 G HN 0.148 nan 8.290 nan 0.000 0.619 84 I N 0.234 120.898 120.570 0.157 0.000 2.722 84 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 84 I C -1.176 175.135 176.117 0.323 0.000 1.161 84 I CA -0.966 60.474 61.300 0.233 0.000 1.032 84 I CB 2.054 40.122 38.000 0.114 0.000 1.244 84 I HN 0.498 nan 8.210 nan 0.000 0.421 85 D N 4.360 124.997 120.400 0.395 0.000 2.358 85 D HA 0.238 4.878 4.640 -0.000 0.000 0.244 85 D C -0.032 176.374 176.300 0.176 0.000 1.163 85 D CA 0.084 54.263 54.000 0.299 0.000 0.945 85 D CB 1.484 42.516 40.800 0.386 0.000 1.152 85 D HN 0.565 nan 8.370 nan 0.000 0.451 86 S N -0.346 115.439 115.700 0.143 0.000 2.603 86 S HA 0.025 4.495 4.470 -0.000 0.000 0.268 86 S C 0.882 175.526 174.600 0.074 0.000 1.317 86 S CA -0.541 57.711 58.200 0.086 0.000 1.012 86 S CB 1.447 64.688 63.200 0.068 0.000 0.926 86 S HN 0.413 nan 8.310 nan 0.000 0.539 87 D N 1.837 122.268 120.400 0.052 0.000 2.117 87 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 87 D C 2.037 178.374 176.300 0.062 0.000 0.987 87 D CA 1.731 55.764 54.000 0.056 0.000 0.829 87 D CB -0.511 40.322 40.800 0.056 0.000 0.961 87 D HN 0.709 nan 8.370 nan 0.000 0.460 88 A N -0.057 122.783 122.820 0.035 0.000 1.933 88 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 88 A C 2.324 179.875 177.584 -0.055 0.000 1.175 88 A CA 2.354 54.393 52.037 0.004 0.000 0.628 88 A CB -0.821 18.177 19.000 -0.003 0.000 0.814 88 A HN 0.396 nan 8.150 nan 0.000 0.444 89 S N -3.330 112.311 115.700 -0.098 0.000 2.470 89 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 89 S C 0.472 174.962 174.600 -0.184 0.000 1.006 89 S CA 0.625 58.634 58.200 -0.317 0.000 0.934 89 S CB -0.186 62.719 63.200 -0.491 0.000 0.778 89 S HN 0.491 nan 8.310 nan 0.000 0.517 90 Y N 3.419 123.649 120.300 -0.117 0.000 2.535 90 Y HA 0.476 5.026 4.550 -0.000 0.000 0.351 90 Y C -2.872 173.027 175.900 -0.001 0.000 1.050 90 Y CA -3.501 54.574 58.100 -0.041 0.000 1.168 90 Y CB 0.915 39.386 38.460 0.019 0.000 1.116 90 Y HN 0.125 nan 8.280 nan 0.000 0.654 91 P HA -0.050 nan 4.420 nan 0.000 0.268 91 P C -0.706 176.722 177.300 0.215 0.000 1.208 91 P CA 0.149 63.357 63.100 0.179 0.000 0.777 91 P CB 1.104 32.871 31.700 0.111 0.000 0.875 92 Y N 2.809 123.155 120.300 0.076 0.000 2.393 92 Y HA 0.109 4.659 4.550 -0.000 0.000 0.338 92 Y C 1.218 177.170 175.900 0.087 0.000 1.029 92 Y CA 0.301 58.440 58.100 0.066 0.000 1.239 92 Y CB 0.647 39.182 38.460 0.125 0.000 1.170 92 Y HN 0.204 nan 8.280 nan 0.000 0.515 93 K N 4.675 124.791 120.400 -0.473 0.000 2.374 93 K HA 0.324 4.644 4.320 -0.000 0.000 0.202 93 K C 0.558 176.850 176.600 -0.514 0.000 1.040 93 K CA 0.448 56.524 56.287 -0.350 0.000 1.085 93 K CB 0.282 32.691 32.500 -0.151 0.000 0.873 93 K HN 0.782 nan 8.250 nan 0.000 0.539 94 A N 1.537 123.688 122.820 -1.115 0.000 2.791 94 A HA -0.232 4.088 4.320 -0.000 0.000 0.292 94 A C 0.031 177.464 177.584 -0.252 0.000 1.487 94 A CA 1.349 52.996 52.037 -0.650 0.000 0.760 94 A CB -2.033 16.803 19.000 -0.274 0.000 1.031 94 A HN 0.379 nan 8.150 nan 0.000 0.503 95 M N -0.782 118.686 119.600 -0.220 0.000 2.644 95 M HA 0.374 4.854 4.480 -0.000 0.000 0.273 95 M C -1.339 174.929 176.300 -0.054 0.000 1.253 95 M CA -0.814 54.430 55.300 -0.093 0.000 0.852 95 M CB 1.485 34.041 32.600 -0.073 0.000 1.708 95 M HN 0.226 nan 8.290 nan 0.000 0.471 96 D N 2.568 122.960 120.400 -0.013 0.000 2.312 96 D HA 0.328 4.968 4.640 -0.000 0.000 0.252 96 D C -0.772 175.537 176.300 0.015 0.000 1.150 96 D CA 0.273 54.280 54.000 0.011 0.000 0.870 96 D CB 1.168 41.980 40.800 0.021 0.000 1.153 96 D HN 0.436 nan 8.370 nan 0.000 0.457 97 Q N 0.481 120.302 119.800 0.035 0.000 2.496 97 Q HA 0.549 4.889 4.340 -0.000 0.000 0.286 97 Q C 0.042 176.085 176.000 0.071 0.000 1.103 97 Q CA -1.021 54.813 55.803 0.052 0.000 0.813 97 Q CB 1.306 30.090 28.738 0.077 0.000 1.444 97 Q HN 0.392 nan 8.270 nan 0.000 0.443 98 K N 0.188 120.628 120.400 0.067 0.000 2.295 98 K HA 0.177 4.497 4.320 -0.000 0.000 0.270 98 K C -0.068 176.605 176.600 0.121 0.000 1.011 98 K CA -0.327 56.005 56.287 0.074 0.000 0.953 98 K CB 0.305 32.837 32.500 0.053 0.000 0.956 98 K HN 0.729 nan 8.250 nan 0.000 0.477 99 c N 2.432 121.112 118.600 0.134 0.000 2.638 99 c HA 0.194 4.764 4.570 -0.000 0.000 0.410 99 c C 0.668 174.884 174.090 0.209 0.000 1.404 99 c CA 0.319 56.772 56.329 0.207 0.000 1.651 99 c CB -1.373 41.248 42.510 0.184 0.000 2.495 99 c HN 0.849 nan 8.230 nan 0.000 0.606 100 Q N 3.658 123.622 119.800 0.273 0.000 2.141 100 Q HA 0.148 4.488 4.340 -0.000 0.000 0.248 100 Q C -0.645 175.407 176.000 0.086 0.000 0.834 100 Q CA -0.303 55.516 55.803 0.026 0.000 1.096 100 Q CB 0.419 28.970 28.738 -0.312 0.000 1.189 100 Q HN 0.891 nan 8.270 nan 0.000 0.471 101 Y N 1.671 122.142 120.300 0.285 0.000 2.597 101 Y HA 0.054 4.604 4.550 -0.000 0.000 0.336 101 Y C -0.298 175.701 175.900 0.166 0.000 1.216 101 Y CA 0.532 58.822 58.100 0.317 0.000 1.463 101 Y CB 0.597 39.247 38.460 0.317 0.000 1.303 101 Y HN 0.013 nan 8.280 nan 0.000 0.576 102 D N 3.183 123.089 120.400 -0.823 0.000 2.890 102 D HA 0.087 4.727 4.640 -0.000 0.000 0.233 102 D C 0.315 176.082 176.300 -0.889 0.000 1.306 102 D CA 0.121 53.731 54.000 -0.649 0.000 0.929 102 D CB 1.791 42.373 40.800 -0.364 0.000 1.512 102 D HN 0.662 nan 8.370 nan 0.000 0.568 103 S N 3.264 118.604 115.700 -0.601 0.000 2.469 103 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 103 S C 1.533 176.004 174.600 -0.215 0.000 0.998 103 S CA 0.923 58.966 58.200 -0.262 0.000 0.957 103 S CB -0.290 62.909 63.200 -0.003 0.000 0.764 103 S HN 0.646 nan 8.310 nan 0.000 0.514 104 K N 0.272 120.457 120.400 -0.359 0.000 2.439 104 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 104 K C 0.768 177.184 176.600 -0.307 0.000 1.041 104 K CA 0.970 57.034 56.287 -0.372 0.000 0.970 104 K CB -0.470 31.707 32.500 -0.538 0.000 0.773 104 K HN 0.620 nan 8.250 nan 0.000 0.479 105 Y N 1.160 121.397 120.300 -0.106 0.000 2.531 105 Y HA 0.217 4.767 4.550 -0.000 0.000 0.249 105 Y C 0.377 176.274 175.900 -0.005 0.000 1.168 105 Y CA -1.174 56.895 58.100 -0.052 0.000 1.226 105 Y CB 0.595 39.021 38.460 -0.057 0.000 1.177 105 Y HN -0.049 nan 8.280 nan 0.000 0.527 106 R N 1.651 122.219 120.500 0.113 0.000 2.502 106 R HA 0.126 4.466 4.340 -0.000 0.000 0.292 106 R C 0.573 176.954 176.300 0.135 0.000 0.998 106 R CA 0.772 56.969 56.100 0.161 0.000 1.056 106 R CB 0.699 31.092 30.300 0.154 0.000 0.939 106 R HN 0.342 nan 8.270 nan 0.000 0.411 107 A N 3.389 126.290 122.820 0.136 0.000 2.358 107 A HA 0.436 4.756 4.320 -0.000 0.000 0.223 107 A C -0.150 177.480 177.584 0.077 0.000 1.218 107 A CA 0.575 52.671 52.037 0.097 0.000 0.942 107 A CB 0.634 19.688 19.000 0.091 0.000 1.005 107 A HN 0.779 nan 8.150 nan 0.000 0.514 108 A N -1.077 121.793 122.820 0.083 0.000 2.601 108 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 108 A C -0.332 177.282 177.584 0.051 0.000 1.075 108 A CA 0.205 52.276 52.037 0.057 0.000 0.671 108 A CB 0.395 19.423 19.000 0.047 0.000 1.277 108 A HN 0.855 nan 8.150 nan 0.000 0.417 109 T N -2.637 111.933 114.554 0.027 0.000 2.864 109 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 109 T C -0.698 174.000 174.700 -0.004 0.000 1.082 109 T CA -0.523 61.582 62.100 0.009 0.000 1.009 109 T CB 1.233 70.105 68.868 0.007 0.000 1.234 109 T HN 2.058 nan 8.240 nan 0.000 0.526 110 C N 1.145 120.437 119.300 -0.014 0.000 2.782 110 C HA 0.752 5.212 4.460 -0.000 0.000 0.328 110 C C 1.307 176.290 174.990 -0.012 0.000 1.145 110 C CA 0.239 59.246 59.018 -0.017 0.000 1.358 110 C CB 0.989 28.729 27.740 -0.000 0.000 1.841 110 C HN 1.168 nan 8.230 nan 0.000 0.477 111 S N 2.757 118.445 115.700 -0.019 0.000 2.506 111 S HA 0.323 4.793 4.470 -0.000 0.000 0.219 111 S C 0.070 174.656 174.600 -0.024 0.000 1.031 111 S CA 0.003 58.192 58.200 -0.018 0.000 0.911 111 S CB -0.068 63.118 63.200 -0.023 0.000 0.812 111 S HN 0.984 nan 8.310 nan 0.000 0.497 112 K N -0.599 119.782 120.400 -0.032 0.000 2.772 112 K HA 0.459 4.779 4.320 -0.000 0.000 0.292 112 K C -1.925 174.631 176.600 -0.073 0.000 1.049 112 K CA -1.153 55.092 56.287 -0.071 0.000 0.846 112 K CB 0.373 32.792 32.500 -0.135 0.000 1.514 112 K HN 0.254 nan 8.250 nan 0.000 0.373 113 Y N -1.969 118.221 120.300 -0.184 0.000 2.615 113 Y HA 0.764 5.313 4.550 -0.000 0.000 0.341 113 Y C -1.409 174.308 175.900 -0.306 0.000 1.089 113 Y CA -0.922 56.990 58.100 -0.313 0.000 1.049 113 Y CB 2.317 40.657 38.460 -0.201 0.000 1.296 113 Y HN 0.598 nan 8.280 nan 0.000 0.470 114 T N 1.824 116.156 114.554 -0.370 0.000 2.861 114 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 114 T C -1.270 173.374 174.700 -0.094 0.000 1.003 114 T CA -0.880 60.996 62.100 -0.374 0.000 0.977 114 T CB 1.523 69.993 68.868 -0.662 0.000 0.996 114 T HN 0.656 nan 8.240 nan 0.000 0.448 115 E N 2.241 122.471 120.200 0.050 0.000 2.133 115 E HA 0.427 4.776 4.350 -0.000 0.000 0.274 115 E C -0.737 175.944 176.600 0.135 0.000 0.930 115 E CA -0.840 55.658 56.400 0.165 0.000 0.770 115 E CB 1.355 31.186 29.700 0.217 0.000 1.104 115 E HN 0.244 nan 8.360 nan 0.000 0.403 116 L N 4.398 125.721 121.223 0.166 0.000 2.453 116 L HA 0.242 4.582 4.340 -0.000 0.000 0.261 116 L C -1.841 175.094 176.870 0.108 0.000 1.179 116 L CA -1.580 53.342 54.840 0.138 0.000 0.813 116 L CB -0.405 41.740 42.059 0.142 0.000 1.110 116 L HN 0.418 nan 8.230 nan 0.000 0.466 117 P HA -0.067 nan 4.420 nan 0.000 0.268 117 P C -0.877 176.454 177.300 0.051 0.000 1.205 117 P CA -0.256 62.892 63.100 0.079 0.000 0.771 117 P CB 0.166 31.903 31.700 0.061 0.000 0.858 118 Y N 2.265 122.534 120.300 -0.051 0.000 2.729 118 Y HA 0.187 4.737 4.550 -0.000 0.000 0.331 118 Y C 1.743 177.578 175.900 -0.109 0.000 1.208 118 Y CA 1.826 59.844 58.100 -0.137 0.000 1.521 118 Y CB -0.435 37.924 38.460 -0.168 0.000 1.233 118 Y HN 0.854 nan 8.280 nan 0.000 0.539 119 G N 4.877 113.169 108.800 -0.847 0.000 2.166 119 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 119 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 119 G C 0.242 175.005 174.900 -0.229 0.000 0.986 119 G CA 0.069 44.818 45.100 -0.585 0.000 0.683 119 G HN 0.553 nan 8.290 nan 0.000 0.527 120 R N 0.665 121.076 120.500 -0.148 0.000 2.419 120 R HA 0.275 4.615 4.340 -0.000 0.000 0.305 120 R C 1.250 177.508 176.300 -0.069 0.000 1.242 120 R CA -0.189 55.868 56.100 -0.072 0.000 1.105 120 R CB 0.276 30.558 30.300 -0.029 0.000 1.116 120 R HN 0.607 nan 8.270 nan 0.000 0.523 121 E N 0.371 120.528 120.200 -0.073 0.000 2.268 121 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 121 E C 0.577 177.130 176.600 -0.078 0.000 0.995 121 E CA 1.010 57.368 56.400 -0.071 0.000 0.836 121 E CB 0.247 29.907 29.700 -0.066 0.000 0.763 121 E HN 0.428 nan 8.360 nan 0.000 0.491 122 D N -0.260 120.101 120.400 -0.066 0.000 2.234 122 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 122 D C 1.741 178.010 176.300 -0.052 0.000 0.962 122 D CA 0.309 54.265 54.000 -0.073 0.000 0.855 122 D CB 0.412 41.179 40.800 -0.054 0.000 0.951 122 D HN -0.076 nan 8.370 nan 0.000 0.500 123 V N 0.525 120.422 119.914 -0.028 0.000 2.453 123 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 123 V C 2.297 178.395 176.094 0.007 0.000 1.048 123 V CA 0.904 63.204 62.300 -0.000 0.000 1.049 123 V CB -0.303 31.530 31.823 0.017 0.000 0.672 123 V HN 0.258 nan 8.190 nan 0.000 0.457 124 L N 0.651 121.870 121.223 -0.007 0.000 2.056 124 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 124 L C 2.375 179.247 176.870 0.002 0.000 1.078 124 L CA 2.103 56.951 54.840 0.013 0.000 0.749 124 L CB -0.831 41.230 42.059 0.003 0.000 0.901 124 L HN 0.257 nan 8.230 nan 0.000 0.433 125 K N -0.404 119.948 120.400 -0.081 0.000 2.026 125 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 125 K C 2.153 178.740 176.600 -0.022 0.000 1.048 125 K CA 1.902 58.071 56.287 -0.197 0.000 0.929 125 K CB -0.226 32.035 32.500 -0.398 0.000 0.713 125 K HN 0.550 nan 8.250 nan 0.000 0.439 126 E N -0.161 120.031 120.200 -0.013 0.000 2.085 126 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 126 E C 1.766 178.394 176.600 0.047 0.000 0.994 126 E CA 1.184 57.602 56.400 0.031 0.000 0.801 126 E CB -0.146 29.564 29.700 0.017 0.000 0.743 126 E HN 0.439 nan 8.360 nan 0.000 0.453 127 A N 0.412 123.242 122.820 0.018 0.000 1.898 127 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 127 A C 2.402 179.967 177.584 -0.032 0.000 1.181 127 A CA 1.391 53.381 52.037 -0.078 0.000 0.620 127 A CB -0.615 18.326 19.000 -0.099 0.000 0.819 127 A HN 0.230 nan 8.150 nan 0.000 0.442 128 V N -0.193 119.793 119.914 0.119 0.000 2.407 128 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 128 V C 3.002 179.372 176.094 0.460 0.000 1.055 128 V CA 1.952 64.429 62.300 0.294 0.000 1.049 128 V CB -1.132 30.935 31.823 0.407 0.000 0.662 128 V HN 0.617 nan 8.190 nan 0.000 0.455 129 A N 0.254 123.290 122.820 0.360 0.000 1.897 129 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 129 A C 1.981 179.712 177.584 0.244 0.000 1.181 129 A CA 1.734 53.936 52.037 0.275 0.000 0.620 129 A CB -0.399 18.750 19.000 0.248 0.000 0.821 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 N N 0.110 118.911 118.700 0.167 0.000 2.356 130 N HA 0.066 4.806 4.740 -0.000 0.000 0.178 130 N C 0.039 175.590 175.510 0.068 0.000 1.075 130 N CA 0.211 53.331 53.050 0.116 0.000 0.889 130 N CB -0.044 38.477 38.487 0.058 0.000 0.999 130 N HN 0.219 nan 8.380 nan 0.000 0.464 131 S N 1.028 116.857 115.700 0.214 0.000 2.593 131 S HA 0.159 4.629 4.470 -0.000 0.000 0.300 131 S C 0.514 175.206 174.600 0.153 0.000 1.267 131 S CA -0.162 58.145 58.200 0.177 0.000 1.065 131 S CB 0.406 63.750 63.200 0.239 0.000 0.807 131 S HN 0.206 nan 8.310 nan 0.000 0.499 132 V N 0.368 120.338 119.914 0.092 0.000 3.159 132 V HA 1.030 5.150 4.120 -0.000 0.000 0.308 132 V C 0.006 176.134 176.094 0.057 0.000 1.190 132 V CA -0.910 61.449 62.300 0.098 0.000 1.037 132 V CB 1.824 33.695 31.823 0.080 0.000 1.060 132 V HN 0.849 nan 8.190 nan 0.000 0.437 133 G N 0.208 109.070 108.800 0.103 0.000 2.452 133 G HA2 0.791 4.751 3.960 -0.000 0.000 0.324 133 G HA3 0.791 4.751 3.960 -0.000 0.000 0.324 133 G C -0.708 174.233 174.900 0.067 0.000 1.214 133 G CA -0.263 44.882 45.100 0.075 0.000 0.947 133 G HN 1.913 nan 8.290 nan 0.000 0.478 134 V N -0.920 119.004 119.914 0.017 0.000 3.102 134 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 134 V C -1.135 174.946 176.094 -0.022 0.000 1.135 134 V CA -1.286 61.022 62.300 0.013 0.000 1.022 134 V CB 2.262 34.085 31.823 0.001 0.000 1.056 134 V HN 0.563 nan 8.190 nan 0.000 0.436 135 D N 2.165 122.565 120.400 0.001 0.000 2.393 135 D HA 0.608 5.248 4.640 -0.000 0.000 0.232 135 D C 0.471 176.681 176.300 -0.150 0.000 1.192 135 D CA 0.332 54.326 54.000 -0.009 0.000 0.882 135 D CB 1.171 42.041 40.800 0.118 0.000 1.038 135 D HN 1.021 nan 8.370 nan 0.000 0.499 136 A N 4.509 127.081 122.820 -0.414 0.000 2.630 136 A HA 0.178 4.497 4.320 -0.000 0.000 0.290 136 A C 1.601 178.812 177.584 -0.623 0.000 1.267 136 A CA -0.393 51.056 52.037 -0.980 0.000 0.950 136 A CB 0.047 18.008 19.000 -1.731 0.000 1.144 136 A HN 0.537 nan 8.150 nan 0.000 0.527 137 R N 0.077 120.363 120.500 -0.358 0.000 2.236 137 R HA 0.035 4.375 4.340 -0.000 0.000 0.208 137 R C -0.197 175.988 176.300 -0.191 0.000 1.036 137 R CA 0.394 56.342 56.100 -0.255 0.000 1.001 137 R CB -0.066 30.038 30.300 -0.326 0.000 0.896 137 R HN 0.583 nan 8.270 nan 0.000 0.464 138 H N 0.661 119.816 119.070 0.143 0.000 2.610 138 H HA 0.074 4.630 4.556 -0.000 0.000 0.336 138 H C -1.696 173.872 175.328 0.401 0.000 1.087 138 H CA -2.180 54.017 56.048 0.249 0.000 1.405 138 H CB 1.005 30.898 29.762 0.219 0.000 1.460 138 H HN -0.178 nan 8.280 nan 0.000 0.538 139 P HA -0.236 nan 4.420 nan 0.000 0.217 139 P C 1.660 179.276 177.300 0.527 0.000 1.151 139 P CA 2.248 65.660 63.100 0.521 0.000 0.849 139 P CB 0.210 32.092 31.700 0.304 0.000 0.787 140 S N -1.844 114.135 115.700 0.466 0.000 2.399 140 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 140 S C 1.874 176.791 174.600 0.529 0.000 1.022 140 S CA 0.852 59.333 58.200 0.468 0.000 0.983 140 S CB -1.745 61.723 63.200 0.447 0.000 0.803 140 S HN 0.070 nan 8.310 nan 0.000 0.480 141 F N 2.066 122.197 119.950 0.301 0.000 2.102 141 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 141 F C 0.827 176.713 175.800 0.144 0.000 1.105 141 F CA 0.302 58.257 58.000 -0.074 0.000 1.239 141 F CB -0.412 38.413 39.000 -0.292 0.000 0.991 141 F HN 0.090 nan 8.300 nan 0.000 0.474 148 Y N 2.700 122.944 120.300 -0.094 0.000 2.620 148 Y HA 0.071 4.621 4.550 -0.000 0.000 0.330 148 Y C 1.263 176.991 175.900 -0.287 0.000 1.186 148 Y CA 0.845 58.819 58.100 -0.210 0.000 1.467 148 Y CB 0.503 38.690 38.460 -0.455 0.000 1.262 148 Y HN 0.059 nan 8.280 nan 0.000 0.550 149 R N 2.633 122.583 120.500 -0.916 0.000 2.350 149 R HA 0.201 4.540 4.340 -0.000 0.000 0.199 149 R C -0.361 175.428 176.300 -0.852 0.000 0.876 149 R CA 0.818 56.495 56.100 -0.705 0.000 1.062 149 R CB 0.423 30.521 30.300 -0.336 0.000 1.263 149 R HN 0.717 nan 8.270 nan 0.000 0.641 150 S N -1.499 113.594 115.700 -1.012 0.000 2.636 150 S HA 0.616 5.086 4.470 -0.000 0.000 0.266 150 S C 0.063 174.527 174.600 -0.227 0.000 1.147 150 S CA -0.239 57.648 58.200 -0.521 0.000 0.815 150 S CB 1.689 64.750 63.200 -0.231 0.000 1.119 150 S HN 0.454 nan 8.310 nan 0.000 0.470 151 G N -0.446 108.366 108.800 0.019 0.000 2.584 151 G HA2 0.008 3.968 3.960 -0.000 0.000 0.229 151 G HA3 0.008 3.968 3.960 -0.000 0.000 0.229 151 G C -0.864 174.196 174.900 0.268 0.000 1.320 151 G CA -0.338 44.831 45.100 0.115 0.000 0.891 151 G HN 1.779 nan 8.290 nan 0.000 0.573 152 V N 0.795 120.848 119.914 0.233 0.000 2.347 152 V HA 0.466 4.586 4.120 -0.000 0.000 0.280 152 V C 0.038 176.317 176.094 0.309 0.000 1.021 152 V CA -0.478 61.970 62.300 0.246 0.000 0.847 152 V CB 1.258 33.172 31.823 0.152 0.000 0.990 152 V HN 0.826 nan 8.190 nan 0.000 0.444 153 Y N 6.229 126.634 120.300 0.175 0.000 2.569 153 Y HA 0.331 4.881 4.550 -0.000 0.000 0.332 153 Y C -0.770 175.235 175.900 0.176 0.000 1.120 153 Y CA -0.105 58.082 58.100 0.144 0.000 1.416 153 Y CB 0.160 38.559 38.460 -0.102 0.000 1.210 153 Y HN 0.634 nan 8.280 nan 0.000 0.528 154 Y N 5.735 125.769 120.300 -0.443 0.000 2.354 154 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 154 Y C -0.512 175.074 175.900 -0.524 0.000 1.011 154 Y CA -0.789 57.079 58.100 -0.387 0.000 1.099 154 Y CB 1.565 39.933 38.460 -0.154 0.000 1.179 154 Y HN 0.638 nan 8.280 nan 0.000 0.442 155 Q N 2.753 122.613 119.800 0.100 0.000 2.127 155 Q HA 0.290 4.630 4.340 -0.000 0.000 0.222 155 Q C -0.971 175.126 176.000 0.162 0.000 0.794 155 Q CA -0.040 55.834 55.803 0.119 0.000 1.010 155 Q CB 0.481 29.305 28.738 0.144 0.000 1.170 155 Q HN 0.649 nan 8.270 nan 0.000 0.479 156 N N 0.746 119.532 118.700 0.144 0.000 2.482 156 N HA 0.206 4.946 4.740 -0.000 0.000 0.242 156 N C -0.557 175.032 175.510 0.133 0.000 1.100 156 N CA -0.337 52.802 53.050 0.148 0.000 0.946 156 N CB 1.143 39.695 38.487 0.109 0.000 1.227 156 N HN 0.026 nan 8.380 nan 0.000 0.508 157 V N 0.663 120.682 119.914 0.175 0.000 2.775 157 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 157 V C 0.733 176.874 176.094 0.079 0.000 1.062 157 V CA -0.265 62.114 62.300 0.131 0.000 1.063 157 V CB 1.339 33.279 31.823 0.195 0.000 0.994 157 V HN 0.847 nan 8.190 nan 0.000 0.483 158 N N 1.165 119.887 118.700 0.037 0.000 2.011 158 N HA 0.083 4.822 4.740 -0.000 0.000 0.228 158 N C -0.232 175.314 175.510 0.060 0.000 1.378 158 N CA -0.315 52.747 53.050 0.020 0.000 0.852 158 N CB 0.475 38.961 38.487 -0.000 0.000 1.111 158 N HN 0.835 nan 8.380 nan 0.000 0.497 159 H N 0.865 119.874 119.070 -0.101 0.000 2.658 159 H HA 0.563 5.119 4.556 -0.000 0.000 0.337 159 H C -0.549 174.713 175.328 -0.109 0.000 1.009 159 H CA -0.259 55.711 56.048 -0.130 0.000 1.231 159 H CB 1.679 31.270 29.762 -0.285 0.000 1.508 159 H HN 0.208 nan 8.280 nan 0.000 0.517 160 G N 3.942 112.496 108.800 -0.410 0.000 2.339 160 G HA2 0.519 4.479 3.960 -0.000 0.000 0.287 160 G HA3 0.519 4.479 3.960 -0.000 0.000 0.287 160 G C -0.580 174.014 174.900 -0.509 0.000 1.163 160 G CA 0.145 45.055 45.100 -0.316 0.000 0.872 160 G HN 0.680 nan 8.290 nan 0.000 0.464 169 V N 5.477 125.447 119.914 0.095 0.000 2.389 169 V HA 0.267 4.387 4.120 -0.000 0.000 0.264 169 V C 0.940 177.138 176.094 0.174 0.000 1.049 169 V CA 0.324 62.707 62.300 0.138 0.000 0.932 169 V CB 1.251 33.158 31.823 0.141 0.000 1.011 169 V HN 0.669 nan 8.190 nan 0.000 0.475 170 V N 2.184 122.231 119.914 0.222 0.000 3.483 170 V HA 0.823 4.943 4.120 -0.000 0.000 0.301 170 V C 0.640 176.942 176.094 0.347 0.000 1.389 170 V CA 0.660 63.136 62.300 0.294 0.000 1.101 170 V CB -0.185 31.816 31.823 0.296 0.000 0.971 170 V HN 0.960 nan 8.190 nan 0.000 0.434 171 G N -0.061 108.884 108.800 0.243 0.000 2.321 171 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 171 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 171 G C -1.606 173.375 174.900 0.136 0.000 1.287 171 G CA -0.065 45.084 45.100 0.082 0.000 0.846 171 G HN 1.145 nan 8.290 nan 0.000 0.508 172 Y N -3.088 117.234 120.300 0.036 0.000 2.677 172 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 172 Y C 0.538 176.440 175.900 0.004 0.000 1.196 172 Y CA -0.463 57.655 58.100 0.029 0.000 1.059 172 Y CB 1.230 39.711 38.460 0.035 0.000 1.315 172 Y HN 1.877 nan 8.280 nan 0.000 0.455 173 G N -0.383 108.585 108.800 0.280 0.000 3.976 173 G HA2 0.387 4.347 3.960 -0.000 0.000 0.178 173 G HA3 0.387 4.347 3.960 -0.000 0.000 0.178 173 G C -0.852 174.123 174.900 0.125 0.000 0.859 173 G CA 0.501 45.700 45.100 0.165 0.000 0.895 173 G HN 1.056 nan 8.290 nan 0.000 0.390 174 V N -0.320 119.707 119.914 0.188 0.000 3.164 174 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 174 V C -1.255 174.929 176.094 0.150 0.000 1.612 174 V CA -0.312 62.077 62.300 0.148 0.000 0.978 174 V CB 1.821 33.681 31.823 0.061 0.000 1.015 174 V HN 0.463 nan 8.190 nan 0.000 0.484 175 N N -0.929 117.538 118.700 -0.389 0.000 3.261 175 N HA 0.416 5.156 4.740 -0.000 0.000 0.248 175 N C -1.002 174.244 175.510 -0.440 0.000 1.498 175 N CA 0.308 53.081 53.050 -0.462 0.000 0.884 175 N CB 1.813 39.881 38.487 -0.697 0.000 1.428 175 N HN 0.816 nan 8.380 nan 0.000 0.517 176 S N -0.782 114.616 115.700 -0.505 0.000 2.668 176 S HA 0.439 4.909 4.470 -0.000 0.000 0.244 176 S C -0.849 173.628 174.600 -0.205 0.000 1.140 176 S CA -0.700 57.222 58.200 -0.464 0.000 1.134 176 S CB -0.287 62.515 63.200 -0.664 0.000 0.954 176 S HN 0.402 nan 8.310 nan 0.000 0.490 189 H N -0.190 118.957 119.070 0.130 0.000 2.559 189 H HA 0.054 4.610 4.556 -0.000 0.000 0.273 189 H C 1.437 176.849 175.328 0.140 0.000 1.000 189 H CA 0.960 57.083 56.048 0.125 0.000 1.195 189 H CB 0.207 30.020 29.762 0.085 0.000 1.368 189 H HN 0.483 nan 8.280 nan 0.000 0.592 190 N N 0.296 118.984 118.700 -0.021 0.000 2.409 190 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 190 N C 0.050 175.655 175.510 0.157 0.000 1.032 190 N CA -0.226 52.857 53.050 0.054 0.000 0.898 190 N CB 0.090 38.570 38.487 -0.011 0.000 0.971 190 N HN 0.146 nan 8.380 nan 0.000 0.441 191 F N 1.558 121.580 119.950 0.120 0.000 2.443 191 F HA 0.338 4.865 4.527 -0.000 0.000 0.353 191 F C 1.346 177.232 175.800 0.143 0.000 1.101 191 F CA 0.541 58.645 58.000 0.174 0.000 1.226 191 F CB 0.534 39.696 39.000 0.270 0.000 1.140 191 F HN 0.216 nan 8.300 nan 0.000 0.557 192 G N 5.152 113.386 108.800 -0.943 0.000 2.652 192 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.318 192 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.318 192 G C -0.299 174.512 174.900 -0.149 0.000 1.295 192 G CA 0.542 45.295 45.100 -0.579 0.000 0.999 192 G HN 0.834 nan 8.290 nan 0.000 0.548 193 E N 1.935 122.171 120.200 0.060 0.000 1.932 193 E HA 0.353 4.703 4.350 -0.000 0.000 0.259 193 E C -0.052 176.675 176.600 0.213 0.000 1.099 193 E CA -0.055 56.409 56.400 0.108 0.000 0.970 193 E CB 0.455 30.242 29.700 0.145 0.000 1.143 193 E HN 0.436 nan 8.360 nan 0.000 0.441 194 E N 1.174 121.484 120.200 0.182 0.000 2.476 194 E HA -0.258 4.092 4.350 -0.000 0.000 0.251 194 E C 0.827 177.624 176.600 0.329 0.000 1.130 194 E CA 1.108 57.663 56.400 0.257 0.000 0.736 194 E CB -1.680 28.167 29.700 0.245 0.000 1.298 194 E HN 1.054 nan 8.360 nan 0.000 0.400 195 G N -1.824 107.148 108.800 0.287 0.000 2.213 195 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 195 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 195 G C -0.049 174.879 174.900 0.047 0.000 0.992 195 G CA 0.240 45.455 45.100 0.191 0.000 0.632 195 G HN 0.222 nan 8.290 nan 0.000 0.511 196 Y N -0.239 120.189 120.300 0.213 0.000 2.534 196 Y HA 0.818 5.368 4.550 -0.000 0.000 0.329 196 Y C 0.427 176.400 175.900 0.122 0.000 1.154 196 Y CA -0.958 57.236 58.100 0.156 0.000 1.192 196 Y CB 1.748 40.267 38.460 0.098 0.000 1.275 196 Y HN 0.278 nan 8.280 nan 0.000 0.491 197 I N 1.599 122.266 120.570 0.160 0.000 2.607 197 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 197 I C -1.362 174.661 176.117 -0.156 0.000 1.129 197 I CA -0.865 60.275 61.300 -0.267 0.000 1.042 197 I CB 1.354 38.942 38.000 -0.688 0.000 1.242 197 I HN 0.606 nan 8.210 nan 0.000 0.421 198 R N 8.041 128.460 120.500 -0.134 0.000 2.207 198 R HA 0.554 4.894 4.340 -0.000 0.000 0.334 198 R C -1.032 175.276 176.300 0.014 0.000 1.013 198 R CA -0.489 55.629 56.100 0.030 0.000 0.858 198 R CB 1.288 31.668 30.300 0.133 0.000 1.094 198 R HN 0.580 nan 8.270 nan 0.000 0.457 199 M N 1.801 121.440 119.600 0.065 0.000 2.404 199 M HA 0.350 4.830 4.480 -0.000 0.000 0.338 199 M C 0.246 176.641 176.300 0.158 0.000 1.150 199 M CA -0.813 54.576 55.300 0.148 0.000 1.016 199 M CB 2.078 34.769 32.600 0.152 0.000 1.672 199 M HN 0.620 nan 8.290 nan 0.000 0.448 200 A N 2.973 125.907 122.820 0.191 0.000 2.584 200 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 200 A C -0.023 177.636 177.584 0.125 0.000 1.043 200 A CA 0.553 52.694 52.037 0.173 0.000 0.756 200 A CB -0.024 19.142 19.000 0.276 0.000 0.963 200 A HN 0.900 nan 8.150 nan 0.000 0.511 201 R N 2.577 123.132 120.500 0.090 0.000 2.637 201 R HA 0.380 4.720 4.340 -0.000 0.000 0.291 201 R C -0.492 175.826 176.300 0.030 0.000 0.963 201 R CA -0.574 55.558 56.100 0.053 0.000 0.901 201 R CB 0.528 30.855 30.300 0.044 0.000 1.160 201 R HN 0.840 nan 8.270 nan 0.000 0.457 202 N N 2.302 121.007 118.700 0.008 0.000 2.708 202 N HA -0.245 4.494 4.740 -0.000 0.000 0.255 202 N C -0.687 174.832 175.510 0.016 0.000 1.046 202 N CA 1.313 54.361 53.050 -0.003 0.000 0.715 202 N CB -0.978 37.499 38.487 -0.018 0.000 0.895 202 N HN 0.873 nan 8.380 nan 0.000 0.545 203 A N -2.513 120.240 122.820 -0.112 0.000 4.625 203 A HA -0.093 4.227 4.320 -0.000 0.000 0.145 203 A C 1.610 178.980 177.584 -0.357 0.000 1.550 203 A CA 0.695 52.633 52.037 -0.165 0.000 1.512 203 A CB -1.517 17.388 19.000 -0.159 0.000 0.526 203 A HN 0.342 nan 8.150 nan 0.000 0.594 204 S N -0.903 114.532 115.700 -0.442 0.000 2.348 204 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 204 S C 0.470 174.602 174.600 -0.780 0.000 1.033 204 S CA 1.829 59.506 58.200 -0.872 0.000 1.010 204 S CB -0.249 62.641 63.200 -0.518 0.000 0.891 204 S HN 0.761 nan 8.310 nan 0.000 0.442 205 F N 1.579 121.558 119.950 0.048 0.000 2.622 205 F HA 0.418 4.945 4.527 -0.000 0.000 0.338 205 F C -2.966 172.895 175.800 0.101 0.000 1.334 205 F CA -2.076 55.991 58.000 0.112 0.000 1.179 205 F CB 1.150 40.236 39.000 0.143 0.000 1.471 205 F HN -0.037 nan 8.300 nan 0.000 0.576 206 P HA 0.470 nan 4.420 nan 0.000 0.288 206 P C -0.450 177.004 177.300 0.257 0.000 1.267 206 P CA -0.292 62.928 63.100 0.201 0.000 0.815 206 P CB 1.913 33.698 31.700 0.141 0.000 0.989 216 P HA 0.506 nan 4.420 nan 0.000 0.283 216 P C -1.314 175.874 177.300 -0.187 0.000 1.271 216 P CA -0.221 62.524 63.100 -0.592 0.000 0.841 216 P CB 2.752 33.884 31.700 -0.946 0.000 1.122 217 E N 0.038 120.150 120.200 -0.146 0.000 2.393 217 E HA 0.548 4.898 4.350 -0.000 0.000 0.273 217 E C -0.459 176.109 176.600 -0.053 0.000 0.918 217 E CA -0.791 55.578 56.400 -0.051 0.000 0.773 217 E CB 2.131 31.823 29.700 -0.012 0.000 1.275 217 E HN 0.356 nan 8.360 nan 0.000 0.451 274 K N 0.000 120.419 120.400 0.032 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.096 56.287 -0.319 0.000 0.838 274 K CB 0.000 32.380 32.500 -0.199 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543