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 3k2c_1_D DATA FIRST_RESID -10 DATA SEQUENCE TLEAQTQGPG SMAXXXXGNV YFDVYANEES LGRIVMKLED DIVPKTAKNF DATA SEQUENCE RTLCERPKGE GYKGSTFHRI IPGFMVQGGD YTAHNGTGGR SIYGEKFPDE DATA SEQUENCE NFELKHTKEG ILSMANCGAH TNGSQFFITL GKTQWLDEKH VVFGEVVEGM DATA SEQUENCE DVVHKIAKYG SESGQVKKGY RIEIRDCGVL GS 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 -10 T HA 0.000 nan 4.350 nan 0.000 0.228 -10 T C 0.000 174.699 174.700 -0.002 0.000 1.109 -10 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 -10 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 -9 L N 1.181 122.403 121.223 -0.002 0.000 2.083 -9 L HA 0.443 4.787 4.340 0.007 0.000 0.209 -9 L C 2.843 179.712 176.870 -0.002 0.000 1.083 -9 L CA 3.327 58.166 54.840 -0.002 0.000 0.752 -9 L CB -2.102 39.956 42.059 -0.001 0.000 0.899 -9 L HN 1.307 nan 8.230 nan 0.000 0.433 -8 E N -0.211 119.988 120.200 -0.002 0.000 2.077 -8 E HA -0.010 4.344 4.350 0.007 0.000 0.193 -8 E C 2.552 179.150 176.600 -0.002 0.000 0.989 -8 E CA 2.270 58.669 56.400 -0.002 0.000 0.800 -8 E CB -1.038 28.660 29.700 -0.002 0.000 0.746 -8 E HN 1.208 nan 8.360 nan 0.000 0.452 -7 A N 0.126 122.945 122.820 -0.002 0.000 1.908 -7 A HA -0.004 4.320 4.320 0.007 0.000 0.218 -7 A C 2.661 180.244 177.584 -0.002 0.000 1.181 -7 A CA 3.070 55.105 52.037 -0.002 0.000 0.627 -7 A CB -0.930 18.069 19.000 -0.002 0.000 0.818 -7 A HN 0.807 nan 8.150 nan 0.000 0.445 -6 Q N -1.057 118.742 119.800 -0.002 0.000 2.435 -6 Q HA 0.139 4.483 4.340 0.007 0.000 0.207 -6 Q C 1.006 177.005 176.000 -0.002 0.000 0.956 -6 Q CA 1.185 56.986 55.803 -0.002 0.000 0.917 -6 Q CB -1.010 27.727 28.738 -0.001 0.000 0.997 -6 Q HN 0.508 nan 8.270 nan 0.000 0.497 -5 T N 2.190 116.743 114.554 -0.002 0.000 2.729 -5 T HA 0.334 4.688 4.350 0.007 0.000 0.296 -5 T C -0.155 174.543 174.700 -0.002 0.000 0.928 -5 T CA -0.314 61.784 62.100 -0.002 0.000 1.045 -5 T CB 0.722 69.589 68.868 -0.002 0.000 0.902 -5 T HN 0.607 nan 8.240 nan 0.000 0.500 -4 Q N 1.584 121.383 119.800 -0.002 0.000 2.306 -4 Q HA 0.639 4.983 4.340 0.007 0.000 0.241 -4 Q C 0.526 176.524 176.000 -0.003 0.000 0.948 -4 Q CA -0.616 55.186 55.803 -0.003 0.000 0.886 -4 Q CB 1.445 30.182 28.738 -0.002 0.000 1.227 -4 Q HN 0.930 nan 8.270 nan 0.000 0.457 -3 G N 1.492 110.290 108.800 -0.004 0.000 2.333 -3 G HA2 0.101 4.065 3.960 0.007 0.000 0.330 -3 G HA3 0.101 4.065 3.960 0.007 0.000 0.330 -3 G C -2.821 172.076 174.900 -0.005 0.000 1.465 -3 G CA -1.096 44.002 45.100 -0.004 0.000 0.996 -3 G HN 0.560 nan 8.290 nan 0.000 0.655 -2 P HA 0.558 nan 4.420 nan 0.000 0.278 -2 P C 0.509 177.804 177.300 -0.008 0.000 1.238 -2 P CA 0.130 63.225 63.100 -0.008 0.000 0.794 -2 P CB 1.240 32.935 31.700 -0.008 0.000 0.955 -1 G N 1.178 109.972 108.800 -0.010 0.000 2.390 -1 G HA2 0.403 4.367 3.960 0.007 0.000 0.270 -1 G HA3 0.403 4.367 3.960 0.007 0.000 0.270 -1 G C 0.243 175.138 174.900 -0.010 0.000 1.211 -1 G CA -0.435 44.659 45.100 -0.009 0.000 0.842 -1 G HN 0.670 nan 8.290 nan 0.000 0.519 0 S N 0.057 115.753 115.700 -0.007 0.000 2.600 0 S HA 0.531 5.005 4.470 0.007 0.000 0.265 0 S C 1.071 175.667 174.600 -0.007 0.000 1.325 0 S CA -0.010 58.186 58.200 -0.006 0.000 1.002 0 S CB 0.644 63.842 63.200 -0.004 0.000 0.921 0 S HN 1.476 nan 8.310 nan 0.000 0.554 1 M N 1.087 120.684 119.600 -0.005 0.000 2.245 1 M HA 0.542 5.026 4.480 0.007 0.000 0.335 1 M C 0.805 177.104 176.300 -0.002 0.000 1.155 1 M CA -0.039 55.259 55.300 -0.004 0.000 1.055 1 M CB -1.950 30.650 32.600 0.001 0.000 1.670 1 M HN 1.438 nan 8.290 nan 0.000 0.447 8 N N -0.158 118.564 118.700 0.037 0.000 2.441 8 N HA 0.410 5.154 4.740 0.007 0.000 0.251 8 N C 0.726 176.280 175.510 0.074 0.000 1.242 8 N CA 0.117 53.191 53.050 0.040 0.000 0.898 8 N CB 1.746 40.245 38.487 0.020 0.000 1.100 8 N HN 0.880 nan 8.380 nan 0.000 0.443 9 V N -0.802 119.153 119.914 0.069 0.000 3.046 9 V HA 0.841 4.965 4.120 0.007 0.000 0.316 9 V C -0.889 175.242 176.094 0.063 0.000 1.104 9 V CA -0.969 61.379 62.300 0.079 0.000 1.006 9 V CB 1.457 33.303 31.823 0.040 0.000 1.058 9 V HN 0.697 nan 8.190 nan 0.000 0.440 10 Y N -0.049 120.198 120.300 -0.089 0.000 2.581 10 Y HA 0.899 5.453 4.550 0.007 0.000 0.345 10 Y C -1.926 173.997 175.900 0.038 0.000 1.036 10 Y CA -1.609 56.438 58.100 -0.089 0.000 1.042 10 Y CB 1.975 40.442 38.460 0.012 0.000 1.289 10 Y HN 0.521 nan 8.280 nan 0.000 0.471 11 F N 1.574 121.582 119.950 0.096 0.000 2.507 11 F HA 0.413 4.943 4.527 0.006 0.000 0.325 11 F C -0.818 175.125 175.800 0.237 0.000 1.116 11 F CA -1.681 56.365 58.000 0.077 0.000 0.930 11 F CB 1.801 40.903 39.000 0.170 0.000 1.146 11 F HN 0.507 nan 8.300 nan 0.000 0.447 12 D N 2.752 123.421 120.400 0.448 0.000 2.329 12 D HA 0.462 5.106 4.640 0.007 0.000 0.232 12 D C -0.565 175.952 176.300 0.362 0.000 1.088 12 D CA -0.003 54.228 54.000 0.384 0.000 0.835 12 D CB 2.147 43.194 40.800 0.412 0.000 1.078 12 D HN 0.094 nan 8.370 nan 0.000 0.495 13 V N 3.149 123.218 119.914 0.258 0.000 2.513 13 V HA 0.399 4.523 4.120 0.007 0.000 0.299 13 V C -0.780 175.366 176.094 0.086 0.000 1.035 13 V CA -0.726 61.716 62.300 0.236 0.000 0.889 13 V CB 1.151 33.081 31.823 0.180 0.000 0.988 13 V HN 0.368 nan 8.190 nan 0.000 0.440 14 Y N 1.558 121.895 120.300 0.060 0.000 2.462 14 Y HA 0.713 5.267 4.550 0.007 0.000 0.346 14 Y C 0.301 176.182 175.900 -0.032 0.000 0.976 14 Y CA -0.824 57.291 58.100 0.025 0.000 1.044 14 Y CB 2.196 40.676 38.460 0.034 0.000 1.230 14 Y HN 0.677 nan 8.280 nan 0.000 0.455 15 A N 3.949 126.784 122.820 0.025 0.000 2.341 15 A HA 0.546 4.870 4.320 0.007 0.000 0.326 15 A C 0.225 177.867 177.584 0.097 0.000 1.402 15 A CA -0.417 51.561 52.037 -0.098 0.000 0.957 15 A CB -0.523 18.239 19.000 -0.396 0.000 1.151 15 A HN 0.970 nan 8.150 nan 0.000 0.533 16 N N 1.135 119.899 118.700 0.107 0.000 1.241 16 N HA -0.202 4.542 4.740 0.007 0.000 0.135 16 N C 0.428 176.025 175.510 0.146 0.000 0.723 16 N CA 1.815 54.923 53.050 0.096 0.000 0.950 16 N CB -0.518 38.007 38.487 0.064 0.000 1.215 16 N HN 0.708 nan 8.380 nan 0.000 0.520 17 E N 2.008 122.296 120.200 0.146 0.000 2.465 17 E HA 0.061 4.415 4.350 0.007 0.000 0.191 17 E C 0.024 176.805 176.600 0.301 0.000 1.053 17 E CA 0.096 56.618 56.400 0.204 0.000 0.869 17 E CB -0.201 29.565 29.700 0.110 0.000 0.977 17 E HN 0.489 nan 8.360 nan 0.000 0.483 18 E N 1.355 121.692 120.200 0.228 0.000 2.194 18 E HA 0.118 4.472 4.350 0.007 0.000 0.284 18 E C -0.538 176.023 176.600 -0.064 0.000 1.035 18 E CA -0.161 56.310 56.400 0.119 0.000 0.836 18 E CB 0.811 30.575 29.700 0.107 0.000 1.070 18 E HN -0.177 nan 8.360 nan 0.000 0.401 19 S N 4.894 120.431 115.700 -0.272 0.000 2.488 19 S HA 0.098 4.572 4.470 0.007 0.000 0.278 19 S C 1.103 175.498 174.600 -0.342 0.000 1.259 19 S CA -0.416 57.332 58.200 -0.754 0.000 1.061 19 S CB 0.292 63.168 63.200 -0.540 0.000 0.910 19 S HN 0.653 nan 8.310 nan 0.000 0.491 20 L N 4.991 126.027 121.223 -0.312 0.000 2.249 20 L HA 0.371 4.715 4.340 0.007 0.000 0.207 20 L C 1.503 178.322 176.870 -0.085 0.000 1.090 20 L CA 0.489 55.255 54.840 -0.124 0.000 0.802 20 L CB -0.809 41.207 42.059 -0.071 0.000 0.947 20 L HN 0.917 nan 8.230 nan 0.000 0.453 21 G N -0.004 108.736 108.800 -0.100 0.000 2.315 21 G HA2 -0.030 3.934 3.960 0.007 0.000 0.296 21 G HA3 -0.030 3.934 3.960 0.007 0.000 0.296 21 G C -1.425 173.503 174.900 0.047 0.000 1.289 21 G CA -0.832 44.251 45.100 -0.028 0.000 0.996 21 G HN 0.042 nan 8.290 nan 0.000 0.487 22 R N -0.368 120.177 120.500 0.075 0.000 2.393 22 R HA 0.729 5.073 4.340 0.007 0.000 0.310 22 R C -0.430 175.942 176.300 0.119 0.000 0.968 22 R CA -0.774 55.410 56.100 0.140 0.000 0.867 22 R CB 0.740 31.108 30.300 0.112 0.000 1.124 22 R HN 0.465 nan 8.270 nan 0.000 0.450 23 I N 4.561 125.229 120.570 0.165 0.000 2.377 23 I HA 0.320 4.494 4.170 0.007 0.000 0.293 23 I C -0.604 175.539 176.117 0.044 0.000 0.987 23 I CA -1.009 60.345 61.300 0.090 0.000 1.185 23 I CB 1.993 40.067 38.000 0.122 0.000 1.341 23 I HN 0.279 nan 8.210 nan 0.000 0.455 24 V N 7.051 126.966 119.914 0.001 0.000 2.555 24 V HA 0.536 4.660 4.120 0.007 0.000 0.302 24 V C -0.167 175.884 176.094 -0.073 0.000 1.038 24 V CA -0.525 61.768 62.300 -0.012 0.000 0.887 24 V CB 1.945 33.774 31.823 0.009 0.000 0.991 24 V HN 0.661 nan 8.190 nan 0.000 0.434 25 M N 4.026 123.568 119.600 -0.098 0.000 2.393 25 M HA 0.522 5.006 4.480 0.007 0.000 0.299 25 M C -0.809 175.438 176.300 -0.089 0.000 1.103 25 M CA -0.725 54.491 55.300 -0.139 0.000 0.910 25 M CB 2.338 34.799 32.600 -0.231 0.000 1.659 25 M HN 0.514 nan 8.290 nan 0.000 0.445 26 K N 3.600 123.940 120.400 -0.100 0.000 2.201 26 K HA 0.687 5.011 4.320 0.007 0.000 0.278 26 K C -1.766 174.781 176.600 -0.088 0.000 1.027 26 K CA -0.090 56.156 56.287 -0.068 0.000 0.909 26 K CB 0.711 33.173 32.500 -0.063 0.000 1.062 26 K HN 0.716 nan 8.250 nan 0.000 0.465 27 L N 3.336 124.543 121.223 -0.025 0.000 2.331 27 L HA 0.418 4.762 4.340 0.007 0.000 0.275 27 L C 0.183 177.066 176.870 0.022 0.000 1.022 27 L CA -0.856 53.993 54.840 0.015 0.000 0.812 27 L CB 1.835 43.962 42.059 0.114 0.000 1.257 27 L HN 0.613 nan 8.230 nan 0.000 0.435 28 E N 1.782 122.003 120.200 0.035 0.000 2.127 28 E HA 0.078 4.432 4.350 0.007 0.000 0.262 28 E C -0.260 176.365 176.600 0.041 0.000 1.144 28 E CA -0.008 56.404 56.400 0.020 0.000 1.144 28 E CB 0.513 30.213 29.700 0.001 0.000 1.297 28 E HN 0.559 nan 8.360 nan 0.000 0.469 29 D N 0.445 120.868 120.400 0.039 0.000 2.218 29 D HA -0.164 4.480 4.640 0.007 0.000 0.204 29 D C 1.347 177.661 176.300 0.024 0.000 0.976 29 D CA 0.834 54.857 54.000 0.038 0.000 0.853 29 D CB 0.246 41.066 40.800 0.033 0.000 0.939 29 D HN 0.212 nan 8.370 nan 0.000 0.481 30 D N -0.552 119.858 120.400 0.017 0.000 2.312 30 D HA -0.008 4.636 4.640 0.007 0.000 0.211 30 D C 1.519 177.825 176.300 0.010 0.000 0.964 30 D CA 0.604 54.610 54.000 0.010 0.000 0.877 30 D CB 0.217 41.020 40.800 0.006 0.000 0.924 30 D HN 0.253 nan 8.370 nan 0.000 0.515 31 I N -0.766 119.813 120.570 0.014 0.000 3.300 31 I HA 0.012 4.186 4.170 0.007 0.000 0.279 31 I C 0.343 176.469 176.117 0.016 0.000 1.172 31 I CA 0.229 61.537 61.300 0.013 0.000 1.431 31 I CB 0.939 38.946 38.000 0.011 0.000 1.240 31 I HN -0.141 nan 8.210 nan 0.000 0.453 32 V N -1.507 118.426 119.914 0.032 0.000 2.464 32 V HA 0.345 4.469 4.120 0.007 0.000 0.255 32 V C -2.170 173.951 176.094 0.045 0.000 0.946 32 V CA -1.152 61.172 62.300 0.041 0.000 0.988 32 V CB 0.284 32.150 31.823 0.072 0.000 1.210 32 V HN -0.070 nan 8.190 nan 0.000 0.523 33 P HA -0.064 nan 4.420 nan 0.000 0.219 33 P C 1.696 179.013 177.300 0.028 0.000 1.150 33 P CA 2.398 65.513 63.100 0.025 0.000 0.814 33 P CB 0.270 31.975 31.700 0.009 0.000 0.787 34 K N 0.105 120.512 120.400 0.011 0.000 2.103 34 K HA -0.043 4.281 4.320 0.007 0.000 0.204 34 K C 2.179 178.817 176.600 0.064 0.000 1.052 34 K CA 2.120 58.403 56.287 -0.007 0.000 0.945 34 K CB -2.122 30.291 32.500 -0.146 0.000 0.722 34 K HN 0.190 nan 8.250 nan 0.000 0.443 35 T N 0.327 114.935 114.554 0.090 0.000 2.812 35 T HA 0.126 4.480 4.350 0.007 0.000 0.264 35 T C 2.428 177.051 174.700 -0.129 0.000 1.042 35 T CA 1.059 63.200 62.100 0.068 0.000 1.140 35 T CB -0.327 68.562 68.868 0.036 0.000 0.870 35 T HN 0.588 nan 8.240 nan 0.000 0.445 36 A N 1.978 124.787 122.820 -0.018 0.000 1.883 36 A HA -0.141 4.183 4.320 0.007 0.000 0.217 36 A C 2.251 179.882 177.584 0.078 0.000 1.186 36 A CA 1.898 53.975 52.037 0.066 0.000 0.624 36 A CB -0.579 18.485 19.000 0.108 0.000 0.822 36 A HN 0.434 nan 8.150 nan 0.000 0.444 37 K N -0.460 119.968 120.400 0.046 0.000 2.063 37 K HA -0.254 4.070 4.320 0.007 0.000 0.208 37 K C 2.041 178.608 176.600 -0.056 0.000 1.048 37 K CA 1.754 58.050 56.287 0.015 0.000 0.928 37 K CB -0.295 32.226 32.500 0.035 0.000 0.713 37 K HN 0.477 nan 8.250 nan 0.000 0.442 38 N N 0.218 118.862 118.700 -0.093 0.000 2.021 38 N HA -0.240 4.504 4.740 0.007 0.000 0.198 38 N C 1.636 177.109 175.510 -0.062 0.000 1.041 38 N CA 1.906 54.839 53.050 -0.195 0.000 0.862 38 N CB -0.409 37.996 38.487 -0.137 0.000 1.048 38 N HN 0.225 nan 8.380 nan 0.000 0.427 39 F N 1.095 120.982 119.950 -0.104 0.000 2.113 39 F HA 0.023 4.554 4.527 0.007 0.000 0.297 39 F C 2.629 178.455 175.800 0.045 0.000 1.103 39 F CA 1.383 59.404 58.000 0.035 0.000 1.248 39 F CB -0.414 38.609 39.000 0.039 0.000 0.999 39 F HN 0.010 nan 8.300 nan 0.000 0.475 40 R N -0.449 120.157 120.500 0.177 0.000 2.091 40 R HA -0.162 4.182 4.340 0.007 0.000 0.238 40 R C 2.010 178.252 176.300 -0.097 0.000 1.136 40 R CA 2.195 58.324 56.100 0.049 0.000 0.959 40 R CB -0.669 29.673 30.300 0.070 0.000 0.856 40 R HN 0.263 nan 8.270 nan 0.000 0.437 41 T N 1.347 115.819 114.554 -0.136 0.000 2.777 41 T HA -0.066 4.288 4.350 0.007 0.000 0.266 41 T C 1.777 176.304 174.700 -0.288 0.000 1.040 41 T CA 1.227 63.212 62.100 -0.191 0.000 1.141 41 T CB -0.115 68.625 68.868 -0.213 0.000 0.868 41 T HN 0.177 nan 8.240 nan 0.000 0.444 42 L N 0.569 121.547 121.223 -0.407 0.000 2.127 42 L HA -0.152 4.192 4.340 0.007 0.000 0.211 42 L C 2.748 179.229 176.870 -0.648 0.000 1.089 42 L CA 0.841 55.262 54.840 -0.699 0.000 0.757 42 L CB -0.711 40.693 42.059 -1.092 0.000 0.899 42 L HN 0.397 nan 8.230 nan 0.000 0.434 43 C N -0.382 118.684 119.300 -0.389 0.000 2.435 43 C HA -0.105 4.359 4.460 0.007 0.000 0.279 43 C C 2.527 177.415 174.990 -0.171 0.000 1.321 43 C CA 0.547 59.459 59.018 -0.177 0.000 1.752 43 C CB -0.689 26.971 27.740 -0.134 0.000 1.959 43 C HN 0.496 nan 8.230 nan 0.000 0.500 44 E N -0.029 120.065 120.200 -0.177 0.000 2.385 44 E HA 0.031 4.385 4.350 0.007 0.000 0.194 44 E C 0.976 177.489 176.600 -0.145 0.000 1.013 44 E CA 0.058 56.381 56.400 -0.128 0.000 0.866 44 E CB 0.135 29.776 29.700 -0.098 0.000 0.832 44 E HN 0.611 nan 8.360 nan 0.000 0.500 45 R N 1.919 122.293 120.500 -0.209 0.000 2.774 45 R HA 0.123 4.467 4.340 0.007 0.000 0.269 45 R C -2.084 174.111 176.300 -0.176 0.000 1.068 45 R CA -1.212 54.765 56.100 -0.205 0.000 1.180 45 R CB -0.115 30.017 30.300 -0.281 0.000 1.077 45 R HN 0.010 nan 8.270 nan 0.000 0.513 46 P HA 0.059 nan 4.420 nan 0.000 0.274 46 P C -1.004 176.223 177.300 -0.122 0.000 1.246 46 P CA -0.413 62.623 63.100 -0.107 0.000 0.795 46 P CB 0.526 32.180 31.700 -0.076 0.000 1.006 47 K N 0.082 120.433 120.400 -0.082 0.000 2.550 47 K HA 0.142 4.466 4.320 0.007 0.000 0.280 47 K C 1.243 177.816 176.600 -0.045 0.000 0.987 47 K CA 1.374 57.624 56.287 -0.062 0.000 1.048 47 K CB -0.772 31.708 32.500 -0.034 0.000 0.879 47 K HN 0.786 nan 8.250 nan 0.000 0.491 48 G N 3.224 112.016 108.800 -0.014 0.000 2.284 48 G HA2 -0.290 3.674 3.960 0.007 0.000 0.247 48 G HA3 -0.290 3.674 3.960 0.007 0.000 0.247 48 G C 0.498 175.424 174.900 0.043 0.000 1.012 48 G CA 0.519 45.650 45.100 0.052 0.000 0.618 48 G HN 0.734 nan 8.290 nan 0.000 0.521 49 E N -0.006 120.104 120.200 -0.150 0.000 2.630 49 E HA 0.472 4.826 4.350 0.007 0.000 0.218 49 E C 1.012 177.190 176.600 -0.704 0.000 0.977 49 E CA 0.342 56.597 56.400 -0.241 0.000 1.038 49 E CB 1.125 30.733 29.700 -0.153 0.000 1.051 49 E HN 0.777 nan 8.360 nan 0.000 0.487 50 G N -0.428 107.779 108.800 -0.988 0.000 2.510 50 G HA2 0.017 3.981 3.960 0.007 0.000 0.277 50 G HA3 0.017 3.981 3.960 0.007 0.000 0.277 50 G C -0.702 173.731 174.900 -0.777 0.000 1.223 50 G CA -0.643 43.729 45.100 -1.214 0.000 0.887 50 G HN -0.028 nan 8.290 nan 0.000 0.485 51 Y N 0.519 120.576 120.300 -0.404 0.000 2.439 51 Y HA 0.206 4.760 4.550 0.006 0.000 0.292 51 Y C 1.855 177.628 175.900 -0.211 0.000 1.130 51 Y CA 0.338 58.287 58.100 -0.252 0.000 1.254 51 Y CB -0.099 38.204 38.460 -0.262 0.000 1.000 51 Y HN 0.264 nan 8.280 nan 0.000 0.554 52 K N 0.514 120.877 120.400 -0.063 0.000 2.419 52 K HA 0.229 4.553 4.320 0.007 0.000 0.282 52 K C 1.047 177.629 176.600 -0.030 0.000 1.056 52 K CA 1.006 57.260 56.287 -0.054 0.000 1.035 52 K CB -0.386 32.072 32.500 -0.070 0.000 0.921 52 K HN 0.501 nan 8.250 nan 0.000 0.472 53 G N 2.362 111.151 108.800 -0.020 0.000 2.175 53 G HA2 -0.298 3.666 3.960 0.007 0.000 0.244 53 G HA3 -0.298 3.666 3.960 0.007 0.000 0.244 53 G C 0.037 174.952 174.900 0.025 0.000 0.982 53 G CA 0.352 45.449 45.100 -0.006 0.000 0.641 53 G HN 0.820 nan 8.290 nan 0.000 0.527 54 S N -0.388 115.336 115.700 0.041 0.000 2.713 54 S HA 0.860 5.334 4.470 0.007 0.000 0.277 54 S C 0.336 174.936 174.600 -0.001 0.000 1.168 54 S CA 0.751 59.013 58.200 0.103 0.000 0.994 54 S CB 2.066 65.372 63.200 0.177 0.000 1.054 54 S HN 1.631 nan 8.310 nan 0.000 0.555 55 T N -1.963 112.603 114.554 0.020 0.000 2.926 55 T HA 0.679 5.033 4.350 0.007 0.000 0.289 55 T C -1.000 173.609 174.700 -0.151 0.000 1.054 55 T CA -0.796 61.304 62.100 0.001 0.000 1.015 55 T CB 0.536 69.464 68.868 0.101 0.000 1.167 55 T HN 0.446 nan 8.240 nan 0.000 0.526 56 F N 2.540 122.490 119.950 0.001 0.000 2.371 56 F HA 0.324 4.855 4.527 0.007 0.000 0.363 56 F C 1.802 177.592 175.800 -0.017 0.000 1.122 56 F CA -0.555 57.411 58.000 -0.057 0.000 1.129 56 F CB 0.820 39.784 39.000 -0.060 0.000 1.173 56 F HN 0.821 nan 8.300 nan 0.000 0.489 57 H N 2.205 121.319 119.070 0.073 0.000 2.740 57 H HA 0.302 4.862 4.556 0.006 0.000 0.265 57 H C 0.151 175.519 175.328 0.066 0.000 0.978 57 H CA -0.171 55.916 56.048 0.066 0.000 1.198 57 H CB 0.582 30.366 29.762 0.036 0.000 1.467 57 H HN 0.512 nan 8.280 nan 0.000 0.511 58 R N 1.109 121.361 120.500 -0.414 0.000 2.510 58 R HA 0.505 4.849 4.340 0.007 0.000 0.294 58 R C -1.865 174.350 176.300 -0.141 0.000 1.056 58 R CA -0.462 55.487 56.100 -0.250 0.000 0.918 58 R CB 1.299 31.371 30.300 -0.379 0.000 1.187 58 R HN 0.146 nan 8.270 nan 0.000 0.437 59 I N 6.603 127.150 120.570 -0.038 0.000 2.497 59 I HA 0.363 4.537 4.170 0.007 0.000 0.284 59 I C -0.607 175.521 176.117 0.018 0.000 1.060 59 I CA -0.553 60.738 61.300 -0.014 0.000 1.071 59 I CB 2.084 40.098 38.000 0.024 0.000 1.216 59 I HN 0.504 nan 8.210 nan 0.000 0.442 60 I N 7.806 128.390 120.570 0.023 0.000 2.437 60 I HA 0.330 4.504 4.170 0.007 0.000 0.279 60 I C -2.401 173.792 176.117 0.126 0.000 1.028 60 I CA -1.920 59.444 61.300 0.106 0.000 1.142 60 I CB 1.602 39.745 38.000 0.239 0.000 1.266 60 I HN 0.160 nan 8.210 nan 0.000 0.461 61 P HA 0.041 nan 4.420 nan 0.000 0.265 61 P C 0.974 178.357 177.300 0.138 0.000 1.187 61 P CA 0.756 63.912 63.100 0.094 0.000 0.766 61 P CB 0.634 32.368 31.700 0.055 0.000 0.820 62 G N 0.994 109.885 108.800 0.152 0.000 2.184 62 G HA2 -0.331 3.633 3.960 0.007 0.000 0.264 62 G HA3 -0.331 3.633 3.960 0.007 0.000 0.264 62 G C 0.268 175.343 174.900 0.292 0.000 0.975 62 G CA 0.338 45.544 45.100 0.178 0.000 0.642 62 G HN 0.525 nan 8.290 nan 0.000 0.536 63 F N 0.295 120.294 119.950 0.081 0.000 2.043 63 F HA 0.737 5.268 4.527 0.006 0.000 0.236 63 F C 0.442 176.276 175.800 0.057 0.000 1.117 63 F CA 1.420 59.476 58.000 0.094 0.000 1.263 63 F CB 0.155 39.204 39.000 0.082 0.000 1.642 63 F HN 0.525 nan 8.300 nan 0.000 0.518 64 M N 0.852 120.286 119.600 -0.276 0.000 2.833 64 M HA 0.562 5.046 4.480 0.007 0.000 0.270 64 M C -1.862 174.310 176.300 -0.213 0.000 1.209 64 M CA -1.059 54.038 55.300 -0.339 0.000 0.826 64 M CB 1.884 34.095 32.600 -0.648 0.000 1.657 64 M HN 0.205 nan 8.290 nan 0.000 0.492 65 V N -0.793 119.072 119.914 -0.081 0.000 2.604 65 V HA 0.877 5.001 4.120 0.007 0.000 0.305 65 V C -1.181 174.967 176.094 0.091 0.000 1.043 65 V CA -0.239 62.046 62.300 -0.024 0.000 0.888 65 V CB 1.676 33.446 31.823 -0.089 0.000 0.995 65 V HN 1.173 nan 8.190 nan 0.000 0.429 66 Q N 2.433 122.238 119.800 0.008 0.000 2.356 66 Q HA 0.811 5.155 4.340 0.007 0.000 0.270 66 Q C -0.375 175.407 176.000 -0.364 0.000 1.058 66 Q CA -0.028 55.676 55.803 -0.164 0.000 0.802 66 Q CB 2.313 30.887 28.738 -0.274 0.000 1.303 66 Q HN 1.278 nan 8.270 nan 0.000 0.444 67 G N -0.164 108.172 108.800 -0.773 0.000 2.815 67 G HA2 0.579 4.543 3.960 0.007 0.000 0.305 67 G HA3 0.579 4.543 3.960 0.007 0.000 0.305 67 G C 0.149 174.577 174.900 -0.786 0.000 1.277 67 G CA -0.107 44.510 45.100 -0.805 0.000 0.795 67 G HN 1.202 nan 8.290 nan 0.000 0.528 68 G N -0.696 107.864 108.800 -0.399 0.000 2.175 68 G HA2 -0.208 3.756 3.960 0.007 0.000 0.244 68 G HA3 -0.208 3.756 3.960 0.007 0.000 0.244 68 G C 0.189 175.274 174.900 0.309 0.000 0.982 68 G CA 0.758 45.971 45.100 0.188 0.000 0.641 68 G HN 0.952 nan 8.290 nan 0.000 0.527 69 D N 0.764 121.215 120.400 0.085 0.000 2.517 69 D HA 0.380 5.024 4.640 0.007 0.000 0.220 69 D C 1.362 177.542 176.300 -0.200 0.000 1.158 69 D CA -0.709 53.231 54.000 -0.100 0.000 0.992 69 D CB -0.606 40.031 40.800 -0.271 0.000 1.058 69 D HN 0.578 nan 8.370 nan 0.000 0.516 70 Y N 0.743 120.962 120.300 -0.134 0.000 2.466 70 Y HA 0.140 4.694 4.550 0.006 0.000 0.272 70 Y C 1.693 177.393 175.900 -0.334 0.000 1.169 70 Y CA 0.590 58.594 58.100 -0.160 0.000 1.285 70 Y CB -0.208 38.256 38.460 0.006 0.000 1.078 70 Y HN 0.154 nan 8.280 nan 0.000 0.523 71 T N -3.554 110.578 114.554 -0.704 0.000 3.042 71 T HA 0.450 4.805 4.350 0.007 0.000 0.245 71 T C 1.576 175.983 174.700 -0.489 0.000 1.029 71 T CA 0.505 62.303 62.100 -0.505 0.000 1.120 71 T CB -0.176 68.418 68.868 -0.456 0.000 0.917 71 T HN 0.289 nan 8.240 nan 0.000 0.467 72 A N 0.241 122.725 122.820 -0.560 0.000 2.390 72 A HA 0.323 4.647 4.320 0.007 0.000 0.225 72 A C 0.730 178.167 177.584 -0.245 0.000 1.232 72 A CA 0.192 52.040 52.037 -0.315 0.000 0.964 72 A CB -0.320 18.563 19.000 -0.195 0.000 1.064 72 A HN 0.608 nan 8.150 nan 0.000 0.525 73 H N 0.031 119.017 119.070 -0.141 0.000 2.921 73 H HA -0.187 4.373 4.556 0.007 0.000 0.281 73 H C 0.285 175.485 175.328 -0.214 0.000 1.165 73 H CA 1.323 57.291 56.048 -0.134 0.000 1.151 73 H CB -1.934 27.800 29.762 -0.047 0.000 1.311 73 H HN 0.851 nan 8.280 nan 0.000 0.361 74 N N -1.842 116.672 118.700 -0.311 0.000 2.036 74 N HA 0.248 4.992 4.740 0.007 0.000 0.228 74 N C 1.428 176.646 175.510 -0.486 0.000 1.368 74 N CA 0.795 53.664 53.050 -0.301 0.000 0.846 74 N CB 0.761 39.193 38.487 -0.091 0.000 1.145 74 N HN 0.365 nan 8.380 nan 0.000 0.502 75 G N -0.171 108.214 108.800 -0.691 0.000 2.195 75 G HA2 -0.311 3.653 3.960 0.007 0.000 0.224 75 G HA3 -0.311 3.653 3.960 0.007 0.000 0.224 75 G C 0.919 175.743 174.900 -0.127 0.000 0.990 75 G CA 0.677 45.581 45.100 -0.327 0.000 0.639 75 G HN 0.669 nan 8.290 nan 0.000 0.514 76 T N -1.632 112.837 114.554 -0.142 0.000 3.065 76 T HA 0.540 4.894 4.350 0.007 0.000 0.252 76 T C 1.513 176.152 174.700 -0.102 0.000 1.099 76 T CA 1.402 63.450 62.100 -0.087 0.000 1.063 76 T CB 0.844 69.669 68.868 -0.072 0.000 0.948 76 T HN 1.303 nan 8.240 nan 0.000 0.506 77 G N 0.016 108.720 108.800 -0.160 0.000 3.135 77 G HA2 0.635 4.599 3.960 0.007 0.000 0.159 77 G HA3 0.635 4.599 3.960 0.007 0.000 0.159 77 G C 0.230 175.012 174.900 -0.196 0.000 1.244 77 G CA -0.422 44.564 45.100 -0.190 0.000 0.965 77 G HN 1.091 nan 8.290 nan 0.000 0.599 78 G N -1.427 107.169 108.800 -0.340 0.000 2.699 78 G HA2 0.327 4.291 3.960 0.007 0.000 0.686 78 G HA3 0.327 4.291 3.960 0.007 0.000 0.686 78 G C -0.563 174.189 174.900 -0.247 0.000 1.301 78 G CA 0.194 45.061 45.100 -0.389 0.000 0.816 78 G HN 1.043 nan 8.290 nan 0.000 0.595 79 R N -0.204 120.203 120.500 -0.155 0.000 2.566 79 R HA 0.656 5.000 4.340 0.007 0.000 0.271 79 R C 0.598 176.993 176.300 0.160 0.000 1.071 79 R CA 0.032 56.144 56.100 0.020 0.000 0.915 79 R CB 1.401 31.682 30.300 -0.032 0.000 1.228 79 R HN 1.694 nan 8.270 nan 0.000 0.449 80 S N 3.611 119.420 115.700 0.181 0.000 2.624 80 S HA 0.145 4.619 4.470 0.007 0.000 0.263 80 S C 1.521 176.081 174.600 -0.068 0.000 1.287 80 S CA -0.479 57.807 58.200 0.143 0.000 0.990 80 S CB 0.485 63.919 63.200 0.390 0.000 0.950 80 S HN 0.708 nan 8.310 nan 0.000 0.561 81 I N -2.032 118.327 120.570 -0.352 0.000 3.291 81 I HA 0.133 4.307 4.170 0.007 0.000 0.279 81 I C 0.374 176.208 176.117 -0.471 0.000 1.294 81 I CA 0.544 61.567 61.300 -0.460 0.000 1.428 81 I CB -0.469 37.156 38.000 -0.624 0.000 1.070 81 I HN 0.563 nan 8.210 nan 0.000 0.478 82 Y N 2.500 122.727 120.300 -0.122 0.000 2.485 82 Y HA 0.590 5.145 4.550 0.008 0.000 0.260 82 Y C 1.345 177.233 175.900 -0.019 0.000 1.173 82 Y CA -0.135 57.901 58.100 -0.107 0.000 1.252 82 Y CB -0.167 38.173 38.460 -0.200 0.000 1.123 82 Y HN 0.402 nan 8.280 nan 0.000 0.524 83 G N -0.007 108.850 108.800 0.096 0.000 2.409 83 G HA2 0.004 3.968 3.960 0.007 0.000 0.421 83 G HA3 0.004 3.968 3.960 0.007 0.000 0.421 83 G C 0.608 175.583 174.900 0.126 0.000 1.259 83 G CA -0.031 45.127 45.100 0.097 0.000 1.011 83 G HN 0.179 nan 8.290 nan 0.000 0.497 84 E N -0.914 119.349 120.200 0.105 0.000 2.012 84 E HA 0.383 4.737 4.350 0.007 0.000 0.197 84 E C 1.640 178.336 176.600 0.161 0.000 1.007 84 E CA 3.398 59.856 56.400 0.098 0.000 0.816 84 E CB -0.739 28.998 29.700 0.062 0.000 0.762 84 E HN 2.181 nan 8.360 nan 0.000 0.451 85 K N -0.709 119.800 120.400 0.182 0.000 2.400 85 K HA 0.765 5.089 4.320 0.007 0.000 0.246 85 K C -0.524 176.269 176.600 0.322 0.000 0.995 85 K CA -0.379 56.031 56.287 0.205 0.000 0.840 85 K CB 1.405 33.966 32.500 0.101 0.000 1.293 85 K HN 0.949 nan 8.250 nan 0.000 0.445 86 F N -1.675 118.342 119.950 0.111 0.000 2.626 86 F HA 0.788 5.319 4.527 0.006 0.000 0.311 86 F C -3.022 172.821 175.800 0.072 0.000 1.088 86 F CA -3.316 54.726 58.000 0.069 0.000 0.949 86 F CB 1.415 40.460 39.000 0.076 0.000 1.322 86 F HN 0.314 nan 8.300 nan 0.000 0.461 87 P HA 0.110 nan 4.420 nan 0.000 0.272 87 P C -0.983 176.375 177.300 0.095 0.000 1.223 87 P CA -0.085 63.062 63.100 0.078 0.000 0.784 87 P CB 0.520 32.156 31.700 -0.106 0.000 0.923 88 D N 1.980 122.549 120.400 0.283 0.000 2.502 88 D HA -0.091 4.553 4.640 0.007 0.000 0.249 88 D C 1.179 177.426 176.300 -0.089 0.000 1.188 88 D CA 0.619 54.602 54.000 -0.028 0.000 0.890 88 D CB 0.451 41.160 40.800 -0.151 0.000 1.140 88 D HN 0.528 nan 8.370 nan 0.000 0.505 89 E N 2.397 122.525 120.200 -0.119 0.000 2.028 89 E HA -0.184 4.170 4.350 0.007 0.000 0.190 89 E C 0.188 176.689 176.600 -0.165 0.000 0.984 89 E CA 0.875 57.229 56.400 -0.076 0.000 0.800 89 E CB 0.336 30.032 29.700 -0.006 0.000 0.758 89 E HN 0.666 nan 8.360 nan 0.000 0.448 90 N N -2.943 115.569 118.700 -0.314 0.000 3.355 90 N HA 0.077 4.821 4.740 0.007 0.000 0.238 90 N C -1.417 173.771 175.510 -0.536 0.000 1.466 90 N CA -0.642 52.186 53.050 -0.370 0.000 0.882 90 N CB -0.075 38.339 38.487 -0.121 0.000 1.406 90 N HN -0.067 nan 8.380 nan 0.000 0.500 91 F N -0.646 119.334 119.950 0.050 0.000 2.855 91 F HA 0.452 4.982 4.527 0.004 0.000 0.317 91 F C 1.673 177.494 175.800 0.034 0.000 1.169 91 F CA -0.650 57.379 58.000 0.050 0.000 1.299 91 F CB 0.351 39.385 39.000 0.055 0.000 0.962 91 F HN 0.783 nan 8.300 nan 0.000 0.506 92 E N 0.794 121.065 120.200 0.118 0.000 2.077 92 E HA -0.088 4.266 4.350 0.007 0.000 0.193 92 E C 0.446 177.083 176.600 0.062 0.000 0.989 92 E CA 0.888 57.334 56.400 0.078 0.000 0.800 92 E CB 0.249 29.971 29.700 0.037 0.000 0.746 92 E HN 0.333 nan 8.360 nan 0.000 0.452 93 L N 1.583 122.830 121.223 0.041 0.000 2.357 93 L HA 0.314 4.658 4.340 0.007 0.000 0.273 93 L C 0.131 176.979 176.870 -0.036 0.000 1.080 93 L CA -0.689 54.143 54.840 -0.015 0.000 0.803 93 L CB 1.229 43.253 42.059 -0.059 0.000 1.174 93 L HN -0.041 nan 8.230 nan 0.000 0.443 94 K N 0.417 120.777 120.400 -0.067 0.000 2.295 94 K HA 0.378 4.702 4.320 0.007 0.000 0.239 94 K C -0.799 175.708 176.600 -0.155 0.000 0.991 94 K CA -0.948 55.306 56.287 -0.055 0.000 0.845 94 K CB 1.364 33.884 32.500 0.033 0.000 1.197 94 K HN 0.427 nan 8.250 nan 0.000 0.441 95 H N 0.819 119.874 119.070 -0.025 0.000 2.799 95 H HA 0.053 4.613 4.556 0.006 0.000 0.225 95 H C 0.970 176.268 175.328 -0.051 0.000 1.904 95 H CA 0.068 56.083 56.048 -0.055 0.000 1.344 95 H CB -0.378 29.335 29.762 -0.082 0.000 1.744 95 H HN 0.613 nan 8.280 nan 0.000 0.542 96 T N -1.420 113.146 114.554 0.020 0.000 3.043 96 T HA 0.015 4.369 4.350 0.007 0.000 0.263 96 T C 0.672 175.387 174.700 0.025 0.000 1.094 96 T CA 0.224 62.337 62.100 0.022 0.000 1.127 96 T CB 0.214 69.083 68.868 0.002 0.000 0.905 96 T HN 0.564 nan 8.240 nan 0.000 0.490 97 K N 0.692 121.102 120.400 0.017 0.000 2.617 97 K HA 0.410 4.734 4.320 0.007 0.000 0.293 97 K C -1.271 175.342 176.600 0.021 0.000 1.034 97 K CA -1.363 54.938 56.287 0.023 0.000 0.884 97 K CB 0.902 33.408 32.500 0.010 0.000 1.541 97 K HN 0.258 nan 8.250 nan 0.000 0.409 98 E N -0.104 120.117 120.200 0.035 0.000 2.415 98 E HA 0.286 4.640 4.350 0.007 0.000 0.262 98 E C 0.586 177.173 176.600 -0.022 0.000 1.038 98 E CA 0.262 56.676 56.400 0.023 0.000 0.921 98 E CB 0.240 29.979 29.700 0.063 0.000 0.950 98 E HN 0.902 nan 8.360 nan 0.000 0.438 99 G N 2.442 111.208 108.800 -0.057 0.000 2.176 99 G HA2 -0.223 3.741 3.960 0.007 0.000 0.253 99 G HA3 -0.223 3.741 3.960 0.007 0.000 0.253 99 G C 0.157 174.977 174.900 -0.133 0.000 0.979 99 G CA 0.024 45.070 45.100 -0.091 0.000 0.641 99 G HN 0.491 nan 8.290 nan 0.000 0.530 100 I N 0.962 121.454 120.570 -0.130 0.000 2.588 100 I HA 0.369 4.543 4.170 0.007 0.000 0.283 100 I C 0.476 176.392 176.117 -0.334 0.000 1.119 100 I CA -0.677 60.489 61.300 -0.223 0.000 1.419 100 I CB 1.136 39.022 38.000 -0.190 0.000 1.394 100 I HN 0.138 nan 8.210 nan 0.000 0.562 101 L N 6.822 127.730 121.223 -0.524 0.000 2.272 101 L HA 0.481 4.825 4.340 0.007 0.000 0.289 101 L C -0.138 176.109 176.870 -1.038 0.000 1.032 101 L CA 0.442 54.820 54.840 -0.770 0.000 0.810 101 L CB 1.259 42.730 42.059 -0.980 0.000 1.205 101 L HN 0.642 nan 8.230 nan 0.000 0.422 102 S N 5.102 120.246 115.700 -0.926 0.000 2.564 102 S HA 0.696 5.170 4.470 0.007 0.000 0.274 102 S C -0.766 173.695 174.600 -0.232 0.000 1.124 102 S CA -0.850 56.963 58.200 -0.645 0.000 0.869 102 S CB 1.117 63.886 63.200 -0.719 0.000 1.105 102 S HN 0.549 nan 8.310 nan 0.000 0.472 103 M N 3.206 122.995 119.600 0.315 0.000 2.185 103 M HA 0.405 4.889 4.480 0.007 0.000 0.357 103 M C 0.540 177.199 176.300 0.598 0.000 1.260 103 M CA -0.267 55.314 55.300 0.469 0.000 1.124 103 M CB 0.456 33.263 32.600 0.346 0.000 1.600 103 M HN 0.806 nan 8.290 nan 0.000 0.467 104 A N 4.426 127.599 122.820 0.588 0.000 2.304 104 A HA 0.666 4.990 4.320 0.007 0.000 0.271 104 A C 0.094 177.915 177.584 0.395 0.000 1.091 104 A CA -0.352 52.024 52.037 0.565 0.000 0.812 104 A CB 0.359 19.591 19.000 0.386 0.000 1.056 104 A HN 0.973 nan 8.150 nan 0.000 0.489 105 N N -2.602 116.302 118.700 0.341 0.000 3.179 105 N HA 0.348 5.092 4.740 0.007 0.000 0.250 105 N C -0.723 174.870 175.510 0.138 0.000 1.507 105 N CA -0.020 53.141 53.050 0.183 0.000 0.883 105 N CB 0.639 39.193 38.487 0.111 0.000 1.435 105 N HN 0.914 nan 8.380 nan 0.000 0.532 106 C N -1.911 117.434 119.300 0.075 0.000 2.778 106 C HA 0.972 5.436 4.460 0.007 0.000 0.252 106 C C 0.719 175.726 174.990 0.027 0.000 1.693 106 C CA -0.070 58.982 59.018 0.058 0.000 1.724 106 C CB -1.178 26.593 27.740 0.051 0.000 3.153 106 C HN 1.192 nan 8.230 nan 0.000 0.493 107 G N 0.280 109.079 108.800 -0.001 0.000 2.353 107 G HA2 0.518 4.482 3.960 0.007 0.000 0.424 107 G HA3 0.518 4.482 3.960 0.007 0.000 0.424 107 G C -0.427 174.437 174.900 -0.060 0.000 1.320 107 G CA -0.213 44.870 45.100 -0.029 0.000 0.995 107 G HN 1.509 nan 8.290 nan 0.000 0.580 108 A N 0.113 122.877 122.820 -0.093 0.000 2.546 108 A HA 0.504 4.828 4.320 0.007 0.000 0.243 108 A C 1.158 178.664 177.584 -0.131 0.000 1.063 108 A CA 1.308 53.215 52.037 -0.216 0.000 0.757 108 A CB -0.520 18.315 19.000 -0.276 0.000 0.991 108 A HN 2.130 nan 8.150 nan 0.000 0.503 109 H N 0.978 120.051 119.070 0.004 0.000 2.826 109 H HA -0.136 4.423 4.556 0.005 0.000 0.306 109 H C 0.751 176.050 175.328 -0.049 0.000 1.235 109 H CA 1.409 57.436 56.048 -0.036 0.000 1.150 109 H CB -2.297 27.460 29.762 -0.007 0.000 1.409 109 H HN 1.025 nan 8.280 nan 0.000 0.420 110 T N -2.823 111.739 114.554 0.014 0.000 3.331 110 T HA 0.144 4.498 4.350 0.007 0.000 0.282 110 T C 0.412 175.083 174.700 -0.049 0.000 1.010 110 T CA -0.690 61.412 62.100 0.004 0.000 0.928 110 T CB 0.434 69.317 68.868 0.026 0.000 1.154 110 T HN 0.182 nan 8.240 nan 0.000 0.516 111 N N 1.488 120.057 118.700 -0.218 0.000 2.468 111 N HA 0.352 5.096 4.740 0.007 0.000 0.265 111 N C 0.789 176.214 175.510 -0.142 0.000 1.199 111 N CA 0.392 53.232 53.050 -0.350 0.000 0.928 111 N CB 1.678 39.547 38.487 -1.030 0.000 1.059 111 N HN 0.582 nan 8.380 nan 0.000 0.467 112 G N 0.620 109.479 108.800 0.097 0.000 2.667 112 G HA2 0.052 4.016 3.960 0.007 0.000 0.209 112 G HA3 0.052 4.016 3.960 0.007 0.000 0.209 112 G C 0.619 175.734 174.900 0.359 0.000 1.963 112 G CA 0.009 45.255 45.100 0.242 0.000 0.728 112 G HN 0.532 nan 8.290 nan 0.000 0.807 113 S N -0.829 115.074 115.700 0.338 0.000 2.649 113 S HA 0.289 4.763 4.470 0.007 0.000 0.246 113 S C 0.564 175.546 174.600 0.636 0.000 1.057 113 S CA -0.211 58.293 58.200 0.506 0.000 1.051 113 S CB 0.285 63.805 63.200 0.534 0.000 1.018 113 S HN 0.385 nan 8.310 nan 0.000 0.569 114 Q N 1.389 121.440 119.800 0.417 0.000 2.332 114 Q HA 0.526 4.870 4.340 0.007 0.000 0.263 114 Q C -0.796 175.475 176.000 0.452 0.000 0.979 114 Q CA -0.124 55.878 55.803 0.332 0.000 0.885 114 Q CB 0.607 29.474 28.738 0.215 0.000 1.218 114 Q HN 0.653 nan 8.270 nan 0.000 0.405 115 F N 0.079 120.239 119.950 0.350 0.000 2.650 115 F HA 0.812 5.343 4.527 0.006 0.000 0.320 115 F C -1.140 174.863 175.800 0.338 0.000 1.091 115 F CA -1.617 56.589 58.000 0.344 0.000 0.962 115 F CB 1.092 40.339 39.000 0.411 0.000 1.363 115 F HN 0.438 nan 8.300 nan 0.000 0.482 116 F N -0.609 119.508 119.950 0.279 0.000 2.643 116 F HA 0.867 5.397 4.527 0.006 0.000 0.314 116 F C -1.844 174.064 175.800 0.181 0.000 1.096 116 F CA -1.725 56.353 58.000 0.129 0.000 0.953 116 F CB 1.650 40.593 39.000 -0.095 0.000 1.345 116 F HN 0.441 nan 8.300 nan 0.000 0.468 117 I N 1.689 122.429 120.570 0.284 0.000 2.436 117 I HA 0.380 4.554 4.170 0.007 0.000 0.289 117 I C -0.184 176.000 176.117 0.112 0.000 1.010 117 I CA -0.810 60.552 61.300 0.104 0.000 1.098 117 I CB 2.446 40.518 38.000 0.120 0.000 1.266 117 I HN 0.852 nan 8.210 nan 0.000 0.434 118 T N 3.561 118.160 114.554 0.075 0.000 2.899 118 T HA 0.434 4.788 4.350 0.007 0.000 0.295 118 T C 0.519 175.229 174.700 0.016 0.000 1.033 118 T CA -0.524 61.622 62.100 0.078 0.000 1.084 118 T CB 1.237 70.167 68.868 0.104 0.000 0.979 118 T HN 0.498 nan 8.240 nan 0.000 0.532 119 L N 1.393 122.644 121.223 0.047 0.000 2.728 119 L HA 0.493 4.837 4.340 0.007 0.000 0.238 119 L C 1.164 178.118 176.870 0.139 0.000 1.143 119 L CA -0.213 54.665 54.840 0.062 0.000 0.937 119 L CB -0.215 41.899 42.059 0.092 0.000 1.225 119 L HN 1.103 nan 8.230 nan 0.000 0.507 120 G N -0.408 108.467 108.800 0.125 0.000 2.340 120 G HA2 0.110 4.074 3.960 0.007 0.000 0.299 120 G HA3 0.110 4.074 3.960 0.007 0.000 0.299 120 G C -1.691 173.271 174.900 0.103 0.000 1.291 120 G CA -0.813 44.363 45.100 0.127 0.000 0.841 120 G HN -0.147 nan 8.290 nan 0.000 0.500 121 K N 0.140 120.599 120.400 0.098 0.000 2.412 121 K HA 0.452 4.776 4.320 0.007 0.000 0.281 121 K C 0.225 176.836 176.600 0.018 0.000 1.027 121 K CA 0.659 56.987 56.287 0.068 0.000 0.989 121 K CB 0.374 32.924 32.500 0.083 0.000 0.935 121 K HN 0.677 nan 8.250 nan 0.000 0.475 122 T N 1.783 116.243 114.554 -0.156 0.000 3.630 122 T HA 0.031 4.385 4.350 0.007 0.000 0.238 122 T C 0.931 175.188 174.700 -0.740 0.000 1.195 122 T CA -0.773 60.876 62.100 -0.752 0.000 1.433 122 T CB 0.666 69.078 68.868 -0.760 0.000 0.940 122 T HN 0.693 nan 8.240 nan 0.000 0.641 123 Q N 1.133 120.795 119.800 -0.231 0.000 2.234 123 Q HA -0.164 4.180 4.340 0.007 0.000 0.206 123 Q C 1.547 177.527 176.000 -0.035 0.000 0.980 123 Q CA 1.576 57.355 55.803 -0.041 0.000 0.869 123 Q CB -0.983 27.809 28.738 0.090 0.000 0.912 123 Q HN 0.978 nan 8.270 nan 0.000 0.436 124 W N 0.740 122.044 121.300 0.007 0.000 2.721 124 W HA 0.174 4.838 4.660 0.006 0.000 0.245 124 W C 1.087 177.595 176.519 -0.019 0.000 1.276 124 W CA 0.091 57.428 57.345 -0.014 0.000 1.342 124 W CB -0.423 29.014 29.460 -0.038 0.000 1.135 124 W HN -0.023 nan 8.180 nan 0.000 0.654 125 L N 0.866 121.770 121.223 -0.532 0.000 2.529 125 L HA 0.100 4.444 4.340 0.007 0.000 0.223 125 L C 0.498 177.301 176.870 -0.112 0.000 1.113 125 L CA -0.108 54.503 54.840 -0.381 0.000 0.861 125 L CB -0.733 40.803 42.059 -0.872 0.000 1.012 125 L HN -0.222 nan 8.230 nan 0.000 0.461 126 D N 1.409 121.804 120.400 -0.009 0.000 2.472 126 D HA -0.026 4.618 4.640 0.007 0.000 0.237 126 D C 0.933 177.200 176.300 -0.054 0.000 1.141 126 D CA 0.424 54.512 54.000 0.146 0.000 0.875 126 D CB 0.559 41.433 40.800 0.124 0.000 1.192 126 D HN 0.088 nan 8.370 nan 0.000 0.450 127 E N -0.258 119.812 120.200 -0.217 0.000 3.673 127 E HA -0.317 4.037 4.350 0.007 0.000 0.309 127 E C 0.982 176.888 176.600 -1.155 0.000 0.819 127 E CA 1.669 57.552 56.400 -0.862 0.000 1.111 127 E CB -1.654 27.789 29.700 -0.428 0.000 1.561 127 E HN 0.652 nan 8.360 nan 0.000 0.450 128 K N 0.416 120.493 120.400 -0.539 0.000 2.436 128 K HA 0.106 4.430 4.320 0.007 0.000 0.198 128 K C 0.657 177.094 176.600 -0.271 0.000 1.174 128 K CA 0.857 56.913 56.287 -0.386 0.000 0.951 128 K CB 0.304 32.678 32.500 -0.210 0.000 1.040 128 K HN 0.291 nan 8.250 nan 0.000 0.536 129 H N -0.612 118.633 119.070 0.293 0.000 2.679 129 H HA 0.425 4.986 4.556 0.008 0.000 0.360 129 H C -1.315 174.356 175.328 0.572 0.000 1.105 129 H CA -1.115 55.216 56.048 0.472 0.000 1.196 129 H CB 2.179 32.262 29.762 0.535 0.000 1.636 129 H HN -0.029 nan 8.280 nan 0.000 0.531 130 V N 3.929 124.151 119.914 0.512 0.000 2.408 130 V HA 0.018 4.142 4.120 0.007 0.000 0.267 130 V C 0.541 176.791 176.094 0.259 0.000 1.047 130 V CA -0.456 62.031 62.300 0.311 0.000 0.937 130 V CB 0.879 32.771 31.823 0.116 0.000 0.999 130 V HN 0.426 nan 8.190 nan 0.000 0.472 131 V N 7.158 127.120 119.914 0.080 0.000 2.555 131 V HA 0.189 4.313 4.120 0.007 0.000 0.286 131 V C 0.561 176.644 176.094 -0.018 0.000 1.044 131 V CA 0.310 62.518 62.300 -0.154 0.000 1.026 131 V CB 0.616 32.226 31.823 -0.355 0.000 0.981 131 V HN 0.937 nan 8.190 nan 0.000 0.480 132 F N 1.749 121.586 119.950 -0.189 0.000 2.899 132 F HA 0.806 5.337 4.527 0.006 0.000 0.337 132 F C 0.476 176.159 175.800 -0.195 0.000 1.129 132 F CA 0.104 58.011 58.000 -0.155 0.000 1.128 132 F CB 0.214 39.148 39.000 -0.110 0.000 1.154 132 F HN 0.627 nan 8.300 nan 0.000 0.531 133 G N 0.753 109.195 108.800 -0.597 0.000 2.348 133 G HA2 0.488 4.452 3.960 0.007 0.000 0.296 133 G HA3 0.488 4.452 3.960 0.007 0.000 0.296 133 G C -2.084 172.558 174.900 -0.432 0.000 1.258 133 G CA -0.270 44.567 45.100 -0.439 0.000 0.868 133 G HN 0.505 nan 8.290 nan 0.000 0.488 134 E N -1.583 118.421 120.200 -0.327 0.000 2.407 134 E HA 0.533 4.887 4.350 0.007 0.000 0.279 134 E C -1.582 174.896 176.600 -0.202 0.000 1.012 134 E CA -0.942 55.303 56.400 -0.257 0.000 0.800 134 E CB 1.859 31.451 29.700 -0.180 0.000 1.276 134 E HN 0.464 nan 8.360 nan 0.000 0.452 135 V N 2.587 122.402 119.914 -0.166 0.000 2.470 135 V HA 0.063 4.187 4.120 0.007 0.000 0.276 135 V C 1.096 177.138 176.094 -0.087 0.000 1.040 135 V CA 0.362 62.588 62.300 -0.122 0.000 1.008 135 V CB 0.942 32.706 31.823 -0.098 0.000 0.990 135 V HN 0.668 nan 8.190 nan 0.000 0.477 136 V N 1.370 121.242 119.914 -0.071 0.000 3.621 136 V HA 0.447 4.571 4.120 0.007 0.000 0.263 136 V C 0.463 176.539 176.094 -0.031 0.000 1.272 136 V CA 0.360 62.631 62.300 -0.048 0.000 1.080 136 V CB -0.183 31.613 31.823 -0.044 0.000 0.816 136 V HN 0.839 nan 8.190 nan 0.000 0.451 137 E N 0.105 120.289 120.200 -0.026 0.000 2.366 137 E HA 0.579 4.933 4.350 0.007 0.000 0.278 137 E C 0.225 176.822 176.600 -0.005 0.000 0.923 137 E CA -0.525 55.868 56.400 -0.012 0.000 0.761 137 E CB 1.842 31.537 29.700 -0.008 0.000 1.231 137 E HN 0.411 nan 8.360 nan 0.000 0.443 138 G N 1.571 110.374 108.800 0.004 0.000 2.142 138 G HA2 -0.293 3.671 3.960 0.007 0.000 0.225 138 G HA3 -0.293 3.671 3.960 0.007 0.000 0.225 138 G C 0.561 175.461 174.900 -0.000 0.000 1.015 138 G CA 0.501 45.608 45.100 0.012 0.000 0.716 138 G HN 0.473 nan 8.290 nan 0.000 0.508 139 M N 1.453 121.050 119.600 -0.005 0.000 2.213 139 M HA 0.024 4.508 4.480 0.007 0.000 0.263 139 M C 2.318 178.623 176.300 0.009 0.000 1.062 139 M CA 2.523 57.803 55.300 -0.033 0.000 1.105 139 M CB -0.393 32.203 32.600 -0.007 0.000 1.385 139 M HN 0.443 nan 8.290 nan 0.000 0.417 140 D N -0.865 119.583 120.400 0.081 0.000 2.172 140 D HA -0.183 4.461 4.640 0.007 0.000 0.196 140 D C 1.838 178.179 176.300 0.068 0.000 0.999 140 D CA 1.790 55.857 54.000 0.112 0.000 0.856 140 D CB -1.017 39.822 40.800 0.065 0.000 0.934 140 D HN 0.373 nan 8.370 nan 0.000 0.453 141 V N 1.091 121.019 119.914 0.022 0.000 2.453 141 V HA -0.180 3.944 4.120 0.007 0.000 0.247 141 V C 2.922 178.988 176.094 -0.046 0.000 1.048 141 V CA 0.905 63.206 62.300 0.002 0.000 1.049 141 V CB -0.318 31.513 31.823 0.013 0.000 0.672 141 V HN 0.089 nan 8.190 nan 0.000 0.457 142 V N -0.281 119.575 119.914 -0.096 0.000 2.343 142 V HA -0.261 3.863 4.120 0.007 0.000 0.247 142 V C 2.474 178.454 176.094 -0.190 0.000 1.051 142 V CA 2.005 64.190 62.300 -0.190 0.000 1.036 142 V CB -0.951 30.735 31.823 -0.230 0.000 0.654 142 V HN 0.593 nan 8.190 nan 0.000 0.451 143 H N 0.664 119.718 119.070 -0.027 0.000 2.387 143 H HA -0.110 4.450 4.556 0.007 0.000 0.299 143 H C 2.370 177.686 175.328 -0.019 0.000 1.090 143 H CA 1.527 57.562 56.048 -0.021 0.000 1.332 143 H CB -0.102 29.652 29.762 -0.014 0.000 1.386 143 H HN 0.466 nan 8.280 nan 0.000 0.516 144 K N 0.372 120.830 120.400 0.097 0.000 2.057 144 K HA -0.093 4.231 4.320 0.007 0.000 0.207 144 K C 2.345 179.022 176.600 0.129 0.000 1.049 144 K CA 1.076 57.414 56.287 0.086 0.000 0.931 144 K CB -0.048 32.502 32.500 0.083 0.000 0.714 144 K HN 0.177 nan 8.250 nan 0.000 0.440 145 I N 1.166 121.763 120.570 0.045 0.000 2.208 145 I HA -0.301 3.873 4.170 0.007 0.000 0.245 145 I C 2.476 178.645 176.117 0.086 0.000 1.097 145 I CA 1.155 62.468 61.300 0.023 0.000 1.363 145 I CB -0.455 37.380 38.000 -0.275 0.000 1.051 145 I HN 0.166 nan 8.210 nan 0.000 0.413 146 A N 1.059 123.890 122.820 0.017 0.000 2.024 146 A HA -0.277 4.047 4.320 0.007 0.000 0.220 146 A C 2.564 180.154 177.584 0.010 0.000 1.164 146 A CA 2.319 54.370 52.037 0.024 0.000 0.643 146 A CB -0.877 18.153 19.000 0.050 0.000 0.806 146 A HN 0.437 nan 8.150 nan 0.000 0.451 147 K N -1.256 119.122 120.400 -0.035 0.000 2.281 147 K HA -0.135 4.189 4.320 0.007 0.000 0.203 147 K C 1.440 177.823 176.600 -0.361 0.000 1.046 147 K CA 1.645 57.801 56.287 -0.218 0.000 0.938 147 K CB -1.090 31.202 32.500 -0.347 0.000 0.737 147 K HN 0.769 nan 8.250 nan 0.000 0.458 148 Y N -0.100 120.139 120.300 -0.103 0.000 2.468 148 Y HA 0.322 4.876 4.550 0.007 0.000 0.268 148 Y C 1.677 177.545 175.900 -0.053 0.000 1.177 148 Y CA -0.477 57.550 58.100 -0.123 0.000 1.265 148 Y CB 0.319 38.699 38.460 -0.133 0.000 1.103 148 Y HN 0.336 nan 8.280 nan 0.000 0.522 149 G N -0.137 108.699 108.800 0.060 0.000 2.583 149 G HA2 0.571 4.535 3.960 0.007 0.000 0.280 149 G HA3 0.571 4.535 3.960 0.007 0.000 0.280 149 G C -0.613 174.308 174.900 0.034 0.000 1.376 149 G CA -0.119 45.014 45.100 0.055 0.000 1.043 149 G HN 0.148 nan 8.290 nan 0.000 0.538 150 S N -4.432 111.293 115.700 0.042 0.000 2.587 150 S HA 0.571 5.045 4.470 0.007 0.000 0.269 150 S C 0.711 175.339 174.600 0.047 0.000 1.154 150 S CA 0.655 58.877 58.200 0.037 0.000 0.824 150 S CB 1.014 64.238 63.200 0.041 0.000 1.118 150 S HN 1.171 nan 8.310 nan 0.000 0.462 151 E N 1.085 121.308 120.200 0.038 0.000 2.153 151 E HA -0.086 4.268 4.350 0.007 0.000 0.194 151 E C 2.008 178.637 176.600 0.048 0.000 0.988 151 E CA 2.013 58.437 56.400 0.039 0.000 0.811 151 E CB -1.073 28.638 29.700 0.018 0.000 0.746 151 E HN 1.246 nan 8.360 nan 0.000 0.466 152 S N -1.985 113.741 115.700 0.044 0.000 2.522 152 S HA 0.345 4.819 4.470 0.007 0.000 0.227 152 S C 2.114 176.751 174.600 0.061 0.000 0.986 152 S CA 1.167 59.396 58.200 0.048 0.000 0.929 152 S CB 0.127 63.352 63.200 0.042 0.000 0.769 152 S HN 1.689 nan 8.310 nan 0.000 0.529 153 G N -0.723 108.115 108.800 0.063 0.000 2.195 153 G HA2 -0.138 3.826 3.960 0.007 0.000 0.246 153 G HA3 -0.138 3.826 3.960 0.007 0.000 0.246 153 G C 0.225 175.160 174.900 0.058 0.000 0.984 153 G CA 0.366 45.500 45.100 0.056 0.000 0.633 153 G HN 1.250 nan 8.290 nan 0.000 0.525 154 Q N 0.479 120.319 119.800 0.066 0.000 2.337 154 Q HA 0.667 5.011 4.340 0.007 0.000 0.270 154 Q C 0.616 176.669 176.000 0.088 0.000 1.002 154 Q CA 0.447 56.297 55.803 0.079 0.000 0.888 154 Q CB 1.065 29.846 28.738 0.072 0.000 1.222 154 Q HN 1.319 nan 8.270 nan 0.000 0.400 155 V N 2.157 122.136 119.914 0.109 0.000 2.614 155 V HA 0.532 4.656 4.120 0.007 0.000 0.291 155 V C 1.127 177.315 176.094 0.157 0.000 1.049 155 V CA -0.188 62.193 62.300 0.135 0.000 1.038 155 V CB 0.573 32.485 31.823 0.147 0.000 0.980 155 V HN 1.173 nan 8.190 nan 0.000 0.481 156 K N 3.216 123.724 120.400 0.181 0.000 2.530 156 K HA 0.366 4.690 4.320 0.007 0.000 0.280 156 K C 0.497 177.285 176.600 0.313 0.000 1.004 156 K CA 0.544 56.958 56.287 0.211 0.000 1.071 156 K CB -0.875 31.725 32.500 0.166 0.000 0.876 156 K HN 1.085 nan 8.250 nan 0.000 0.487 157 K N 0.808 121.345 120.400 0.229 0.000 2.412 157 K HA 0.500 4.824 4.320 0.007 0.000 0.281 157 K C 1.616 178.319 176.600 0.172 0.000 1.027 157 K CA 0.430 56.818 56.287 0.169 0.000 0.989 157 K CB -0.213 32.349 32.500 0.104 0.000 0.935 157 K HN 2.301 nan 8.250 nan 0.000 0.475 158 G N 0.333 109.165 108.800 0.055 0.000 2.195 158 G HA2 -0.162 3.802 3.960 0.007 0.000 0.224 158 G HA3 -0.162 3.802 3.960 0.007 0.000 0.224 158 G C -0.158 174.531 174.900 -0.351 0.000 0.990 158 G CA 0.261 45.261 45.100 -0.167 0.000 0.639 158 G HN 0.818 nan 8.290 nan 0.000 0.514 159 Y N 0.105 120.446 120.300 0.068 0.000 2.429 159 Y HA 0.765 5.319 4.550 0.007 0.000 0.342 159 Y C 0.566 176.474 175.900 0.013 0.000 1.004 159 Y CA -0.990 57.137 58.100 0.044 0.000 1.075 159 Y CB 1.608 40.123 38.460 0.091 0.000 1.214 159 Y HN 0.175 nan 8.280 nan 0.000 0.455 160 R N 3.640 124.213 120.500 0.122 0.000 2.439 160 R HA 0.511 4.855 4.340 0.007 0.000 0.310 160 R C -1.761 174.569 176.300 0.050 0.000 0.955 160 R CA -0.625 55.519 56.100 0.073 0.000 0.853 160 R CB 0.647 30.969 30.300 0.036 0.000 1.171 160 R HN 0.608 nan 8.270 nan 0.000 0.449 161 I N 4.229 124.834 120.570 0.057 0.000 2.287 161 I HA 0.255 4.429 4.170 0.007 0.000 0.290 161 I C 0.057 176.277 176.117 0.172 0.000 1.069 161 I CA -0.096 61.241 61.300 0.062 0.000 1.237 161 I CB 0.821 38.849 38.000 0.048 0.000 1.418 161 I HN 0.705 nan 8.210 nan 0.000 0.481 162 E N 6.268 126.563 120.200 0.158 0.000 2.212 162 E HA 0.487 4.841 4.350 0.007 0.000 0.268 162 E C -0.836 175.854 176.600 0.151 0.000 0.902 162 E CA -0.777 55.696 56.400 0.122 0.000 0.779 162 E CB 1.942 31.685 29.700 0.072 0.000 1.172 162 E HN 0.442 nan 8.360 nan 0.000 0.409 163 I N 5.337 125.929 120.570 0.037 0.000 2.260 163 I HA 0.135 4.309 4.170 0.007 0.000 0.297 163 I C 1.533 177.669 176.117 0.031 0.000 1.143 163 I CA 0.118 61.414 61.300 -0.007 0.000 1.271 163 I CB 0.292 38.100 38.000 -0.319 0.000 1.461 163 I HN 0.554 nan 8.210 nan 0.000 0.530 164 R N 2.890 123.460 120.500 0.117 0.000 2.153 164 R HA -0.016 4.328 4.340 0.007 0.000 0.218 164 R C 0.007 176.336 176.300 0.048 0.000 1.072 164 R CA 0.973 57.094 56.100 0.036 0.000 0.990 164 R CB 0.287 30.537 30.300 -0.082 0.000 0.889 164 R HN 0.626 nan 8.270 nan 0.000 0.452 165 D N -1.309 119.159 120.400 0.114 0.000 2.655 165 D HA 0.333 4.977 4.640 0.007 0.000 0.229 165 D C -1.571 174.734 176.300 0.008 0.000 1.229 165 D CA -0.555 53.497 54.000 0.086 0.000 0.807 165 D CB 1.832 42.735 40.800 0.173 0.000 1.514 165 D HN 0.213 nan 8.370 nan 0.000 0.444 166 C N 0.513 119.712 119.300 -0.169 0.000 3.321 166 C HA 1.119 5.583 4.460 0.007 0.000 0.329 166 C C 0.114 174.797 174.990 -0.511 0.000 1.394 166 C CA 0.040 58.769 59.018 -0.482 0.000 1.291 166 C CB 1.069 28.808 27.740 -0.003 0.000 1.606 166 C HN 0.965 nan 8.230 nan 0.000 0.463 167 G N -0.375 108.062 108.800 -0.604 0.000 2.327 167 G HA2 0.507 4.471 3.960 0.007 0.000 0.291 167 G HA3 0.507 4.471 3.960 0.007 0.000 0.291 167 G C -1.667 173.233 174.900 0.000 0.000 1.290 167 G CA -0.085 44.911 45.100 -0.172 0.000 0.857 167 G HN 1.536 nan 8.290 nan 0.000 0.520 168 V N 1.336 121.315 119.914 0.108 0.000 2.555 168 V HA 0.181 4.305 4.120 0.007 0.000 0.286 168 V C 1.778 178.029 176.094 0.261 0.000 1.044 168 V CA 0.186 62.577 62.300 0.151 0.000 1.026 168 V CB 1.263 33.133 31.823 0.079 0.000 0.981 168 V HN 0.776 nan 8.190 nan 0.000 0.480 169 L N 4.972 126.338 121.223 0.238 0.000 2.093 169 L HA 0.210 4.554 4.340 0.007 0.000 0.208 169 L C 1.736 178.614 176.870 0.012 0.000 1.085 169 L CA 2.276 57.179 54.840 0.106 0.000 0.755 169 L CB -0.750 41.329 42.059 0.034 0.000 0.904 169 L HN 1.036 nan 8.230 nan 0.000 0.435 170 G N -1.309 107.511 108.800 0.032 0.000 2.132 170 G HA2 -0.281 3.683 3.960 0.007 0.000 0.234 170 G HA3 -0.281 3.683 3.960 0.007 0.000 0.234 170 G C 0.620 175.517 174.900 -0.006 0.000 0.989 170 G CA 0.413 45.519 45.100 0.010 0.000 0.676 170 G HN 0.588 nan 8.290 nan 0.000 0.522 171 S N 0.000 115.697 115.700 -0.005 0.000 2.498 171 S HA 0.000 4.474 4.470 0.007 0.000 0.327 171 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 171 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517