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 2nyb_1_B DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.449 174.600 -0.251 0.000 1.055 1 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 F N 2.133 122.101 119.950 0.030 0.000 2.384 2 F HA 0.454 4.981 4.527 -0.001 0.000 0.338 2 F C 1.166 176.972 175.800 0.010 0.000 1.103 2 F CA -0.234 57.784 58.000 0.030 0.000 1.157 2 F CB 0.761 39.787 39.000 0.044 0.000 1.167 2 F HN 0.487 nan 8.300 nan 0.000 0.529 3 E N 1.427 121.743 120.200 0.194 0.000 2.232 3 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 3 E C -1.332 175.299 176.600 0.051 0.000 1.001 3 E CA -1.297 55.154 56.400 0.085 0.000 0.870 3 E CB 2.011 31.739 29.700 0.048 0.000 1.175 3 E HN 0.325 nan 8.360 nan 0.000 0.407 4 L N 3.290 124.486 121.223 -0.046 0.000 2.283 4 L HA 0.291 4.631 4.340 -0.000 0.000 0.287 4 L C -2.494 174.343 176.870 -0.056 0.000 1.073 4 L CA -1.600 53.143 54.840 -0.162 0.000 0.822 4 L CB 0.263 42.126 42.059 -0.326 0.000 1.186 4 L HN 0.212 nan 8.230 nan 0.000 0.436 5 P HA 0.170 nan 4.420 nan 0.000 0.268 5 P C -0.780 176.571 177.300 0.084 0.000 1.205 5 P CA -0.249 62.883 63.100 0.053 0.000 0.771 5 P CB 0.564 32.310 31.700 0.078 0.000 0.858 6 A N 3.296 126.128 122.820 0.019 0.000 2.561 6 A HA 0.061 4.381 4.320 -0.000 0.000 0.234 6 A C 0.190 177.644 177.584 -0.218 0.000 1.055 6 A CA -0.095 51.910 52.037 -0.055 0.000 0.756 6 A CB -0.548 18.397 19.000 -0.092 0.000 0.986 6 A HN 0.603 nan 8.150 nan 0.000 0.505 7 L N 3.778 124.680 121.223 -0.535 0.000 2.490 7 L HA 0.231 4.571 4.340 -0.000 0.000 0.274 7 L C -1.397 175.035 176.870 -0.730 0.000 1.201 7 L CA -0.781 53.527 54.840 -0.887 0.000 0.869 7 L CB 0.391 41.685 42.059 -1.275 0.000 1.123 7 L HN 0.511 nan 8.230 nan 0.000 0.484 8 P HA 0.037 nan 4.420 nan 0.000 0.242 8 P C -1.703 175.299 177.300 -0.497 0.000 1.197 8 P CA 0.734 63.465 63.100 -0.615 0.000 0.765 8 P CB -0.071 31.353 31.700 -0.459 0.000 0.936 9 Y N -4.146 116.039 120.300 -0.192 0.000 2.725 9 Y HA 0.707 5.257 4.550 -0.001 0.000 0.333 9 Y C -0.334 175.455 175.900 -0.185 0.000 1.242 9 Y CA -2.912 55.096 58.100 -0.155 0.000 1.059 9 Y CB 0.013 38.397 38.460 -0.127 0.000 1.306 9 Y HN -0.246 nan 8.280 nan 0.000 0.454 10 A N 1.068 123.940 122.820 0.087 0.000 2.466 10 A HA 0.245 4.564 4.320 -0.000 0.000 0.238 10 A C 0.849 178.455 177.584 0.036 0.000 1.074 10 A CA -0.182 51.859 52.037 0.005 0.000 0.774 10 A CB 0.179 19.180 19.000 0.002 0.000 1.015 10 A HN 0.874 nan 8.150 nan 0.000 0.498 11 K N 0.050 120.422 120.400 -0.047 0.000 2.362 11 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 11 K C 0.424 177.026 176.600 0.004 0.000 1.046 11 K CA 1.486 57.742 56.287 -0.051 0.000 0.952 11 K CB 0.048 32.498 32.500 -0.085 0.000 0.753 11 K HN 0.861 nan 8.250 nan 0.000 0.466 12 D N -0.694 119.708 120.400 0.003 0.000 2.340 12 D HA 0.040 4.680 4.640 -0.000 0.000 0.217 12 D C 1.202 177.495 176.300 -0.011 0.000 1.081 12 D CA 0.087 54.088 54.000 0.002 0.000 0.842 12 D CB 0.204 41.001 40.800 -0.005 0.000 0.934 12 D HN 0.019 nan 8.370 nan 0.000 0.511 13 A N 0.469 123.279 122.820 -0.017 0.000 2.067 13 A HA 0.059 4.378 4.320 -0.000 0.000 0.219 13 A C 2.039 179.546 177.584 -0.129 0.000 1.158 13 A CA 0.562 52.555 52.037 -0.073 0.000 0.661 13 A CB -0.484 18.466 19.000 -0.083 0.000 0.801 13 A HN 0.344 nan 8.150 nan 0.000 0.452 14 L N -0.777 120.377 121.223 -0.114 0.000 2.607 14 L HA 0.261 4.601 4.340 -0.000 0.000 0.228 14 L C 1.198 178.095 176.870 0.046 0.000 1.123 14 L CA -0.152 54.653 54.840 -0.058 0.000 0.890 14 L CB -0.411 41.614 42.059 -0.056 0.000 1.103 14 L HN 0.330 nan 8.230 nan 0.000 0.468 15 A N 1.615 124.434 122.820 -0.002 0.000 2.445 15 A HA 0.291 4.611 4.320 -0.000 0.000 0.242 15 A C -1.200 176.300 177.584 -0.140 0.000 1.075 15 A CA -0.723 51.289 52.037 -0.042 0.000 0.777 15 A CB -0.197 18.782 19.000 -0.035 0.000 1.013 15 A HN 0.065 nan 8.150 nan 0.000 0.493 16 P HA 0.004 nan 4.420 nan 0.000 0.255 16 P C 0.521 177.701 177.300 -0.199 0.000 1.248 16 P CA 0.564 63.527 63.100 -0.228 0.000 0.807 16 P CB 0.047 31.611 31.700 -0.226 0.000 1.150 17 H N 0.541 119.686 119.070 0.124 0.000 2.353 17 H HA 0.114 4.669 4.556 -0.001 0.000 0.300 17 H C 1.036 176.537 175.328 0.290 0.000 1.090 17 H CA 0.936 57.121 56.048 0.228 0.000 1.327 17 H CB 0.116 30.033 29.762 0.259 0.000 1.383 17 H HN 0.228 nan 8.280 nan 0.000 0.508 18 I N 1.465 122.228 120.570 0.321 0.000 2.499 18 I HA 0.084 4.254 4.170 -0.000 0.000 0.288 18 I C 0.065 176.295 176.117 0.188 0.000 1.048 18 I CA -0.677 60.818 61.300 0.325 0.000 1.062 18 I CB 2.107 40.353 38.000 0.410 0.000 1.238 18 I HN 0.044 nan 8.210 nan 0.000 0.426 19 S N 4.334 120.121 115.700 0.145 0.000 2.603 19 S HA 0.413 4.883 4.470 -0.000 0.000 0.268 19 S C 1.263 175.932 174.600 0.114 0.000 1.317 19 S CA -0.024 58.227 58.200 0.084 0.000 1.012 19 S CB 1.753 64.979 63.200 0.044 0.000 0.926 19 S HN 0.744 nan 8.310 nan 0.000 0.539 20 A N 0.775 123.639 122.820 0.072 0.000 1.940 20 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 20 A C 2.138 179.782 177.584 0.099 0.000 1.176 20 A CA 1.837 53.914 52.037 0.066 0.000 0.631 20 A CB -1.174 17.845 19.000 0.031 0.000 0.814 20 A HN 1.019 nan 8.150 nan 0.000 0.446 21 E N -0.858 119.414 120.200 0.121 0.000 2.077 21 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 21 E C 1.986 178.773 176.600 0.311 0.000 0.989 21 E CA 1.587 58.103 56.400 0.194 0.000 0.800 21 E CB -0.180 29.634 29.700 0.191 0.000 0.746 21 E HN 0.545 nan 8.360 nan 0.000 0.452 22 T N 1.396 116.113 114.554 0.271 0.000 2.665 22 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 22 T C 1.861 176.818 174.700 0.428 0.000 1.035 22 T CA 1.566 63.874 62.100 0.347 0.000 1.151 22 T CB -0.206 68.856 68.868 0.322 0.000 0.862 22 T HN 0.221 nan 8.240 nan 0.000 0.438 23 I N 0.742 121.506 120.570 0.323 0.000 2.315 23 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 23 I C 2.554 178.792 176.117 0.203 0.000 1.117 23 I CA 1.256 62.705 61.300 0.248 0.000 1.404 23 I CB -0.511 37.525 38.000 0.059 0.000 1.071 23 I HN 0.350 nan 8.210 nan 0.000 0.419 24 E N 0.449 120.731 120.200 0.137 0.000 2.049 24 E HA -0.258 4.091 4.350 -0.000 0.000 0.198 24 E C 2.149 178.749 176.600 0.001 0.000 1.007 24 E CA 1.934 58.340 56.400 0.010 0.000 0.809 24 E CB -0.223 29.409 29.700 -0.114 0.000 0.749 24 E HN 0.478 nan 8.360 nan 0.000 0.450 25 Y N -0.555 119.861 120.300 0.194 0.000 2.184 25 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 25 Y C 2.395 178.525 175.900 0.384 0.000 1.129 25 Y CA 1.672 59.902 58.100 0.218 0.000 1.144 25 Y CB -0.493 38.087 38.460 0.200 0.000 0.995 25 Y HN 0.218 nan 8.280 nan 0.000 0.513 26 H N -1.920 117.446 119.070 0.493 0.000 2.326 26 H HA -0.241 4.315 4.556 -0.000 0.000 0.301 26 H C 2.017 177.690 175.328 0.575 0.000 1.081 26 H CA 1.596 57.944 56.048 0.501 0.000 1.334 26 H CB -0.142 30.017 29.762 0.662 0.000 1.385 26 H HN 0.383 nan 8.280 nan 0.000 0.504 27 Y N 0.188 120.757 120.300 0.448 0.000 2.176 27 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 27 Y C 2.584 178.555 175.900 0.119 0.000 1.122 27 Y CA 1.511 59.746 58.100 0.226 0.000 1.128 27 Y CB -0.533 37.748 38.460 -0.298 0.000 1.005 27 Y HN 0.173 nan 8.280 nan 0.000 0.509 28 G N 0.008 108.862 108.800 0.091 0.000 2.448 28 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 28 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 28 G C 1.551 176.385 174.900 -0.110 0.000 1.135 28 G CA 0.588 45.644 45.100 -0.073 0.000 0.784 28 G HN 0.205 nan 8.290 nan 0.000 0.543 29 K N -0.430 119.948 120.400 -0.037 0.000 2.267 29 K HA 0.182 4.502 4.320 -0.000 0.000 0.213 29 K C 2.064 178.559 176.600 -0.175 0.000 1.060 29 K CA 0.247 56.467 56.287 -0.112 0.000 0.935 29 K CB -0.649 31.794 32.500 -0.096 0.000 1.096 29 K HN 0.242 nan 8.250 nan 0.000 0.468 30 H N 0.332 119.334 119.070 -0.114 0.000 2.299 30 H HA -0.094 4.462 4.556 -0.000 0.000 0.302 30 H C 2.210 177.379 175.328 -0.265 0.000 1.078 30 H CA 1.710 57.571 56.048 -0.310 0.000 1.323 30 H CB -0.142 29.377 29.762 -0.405 0.000 1.381 30 H HN 0.412 nan 8.280 nan 0.000 0.498 31 H N 0.418 119.452 119.070 -0.060 0.000 2.321 31 H HA -0.161 4.394 4.556 -0.000 0.000 0.300 31 H C 2.576 177.853 175.328 -0.085 0.000 1.087 31 H CA 1.169 57.184 56.048 -0.055 0.000 1.319 31 H CB 0.423 30.206 29.762 0.035 0.000 1.379 31 H HN 0.170 nan 8.280 nan 0.000 0.501 32 Q N 0.282 120.003 119.800 -0.131 0.000 2.096 32 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 32 Q C 2.199 178.133 176.000 -0.110 0.000 0.982 32 Q CA 2.472 58.157 55.803 -0.195 0.000 0.850 32 Q CB -0.457 28.144 28.738 -0.228 0.000 0.901 32 Q HN 0.366 nan 8.270 nan 0.000 0.422 33 T N -0.166 114.299 114.554 -0.149 0.000 2.821 33 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 33 T C 1.151 175.792 174.700 -0.097 0.000 1.046 33 T CA 1.384 63.380 62.100 -0.172 0.000 1.139 33 T CB -0.434 68.258 68.868 -0.293 0.000 0.871 33 T HN 0.326 nan 8.240 nan 0.000 0.454 34 Y N 1.160 121.441 120.300 -0.033 0.000 2.181 34 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 34 Y C 2.568 178.466 175.900 -0.002 0.000 1.146 34 Y CA 0.040 58.135 58.100 -0.008 0.000 1.164 34 Y CB -1.126 37.340 38.460 0.010 0.000 0.982 34 Y HN 0.015 nan 8.280 nan 0.000 0.515 35 V N -0.789 119.218 119.914 0.156 0.000 2.261 35 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 35 V C 2.230 178.369 176.094 0.076 0.000 1.047 35 V CA 2.444 64.794 62.300 0.084 0.000 1.015 35 V CB -1.166 30.666 31.823 0.016 0.000 0.642 35 V HN 0.420 nan 8.190 nan 0.000 0.446 36 T N 0.080 114.656 114.554 0.036 0.000 2.708 36 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 36 T C 1.710 176.437 174.700 0.046 0.000 1.037 36 T CA 2.086 64.202 62.100 0.027 0.000 1.146 36 T CB -0.528 68.333 68.868 -0.011 0.000 0.865 36 T HN 0.599 nan 8.240 nan 0.000 0.435 37 N N 0.709 119.438 118.700 0.047 0.000 2.120 37 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 37 N C 1.806 177.363 175.510 0.077 0.000 1.024 37 N CA 0.684 53.769 53.050 0.059 0.000 0.852 37 N CB -0.225 38.302 38.487 0.066 0.000 1.003 37 N HN 0.133 nan 8.380 nan 0.000 0.424 38 L N 1.751 123.026 121.223 0.086 0.000 1.989 38 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 38 L C 1.408 178.353 176.870 0.125 0.000 1.071 38 L CA 1.799 56.683 54.840 0.074 0.000 0.749 38 L CB -0.805 41.269 42.059 0.024 0.000 0.890 38 L HN 0.146 nan 8.230 nan 0.000 0.431 39 N N -0.456 118.336 118.700 0.154 0.000 2.069 39 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 39 N C 1.557 177.134 175.510 0.112 0.000 1.031 39 N CA 1.798 54.944 53.050 0.161 0.000 0.852 39 N CB -0.315 38.251 38.487 0.131 0.000 1.018 39 N HN 0.546 nan 8.380 nan 0.000 0.423 40 N N 0.558 119.309 118.700 0.085 0.000 2.120 40 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 40 N C 1.519 177.077 175.510 0.080 0.000 1.024 40 N CA 0.677 53.769 53.050 0.069 0.000 0.852 40 N CB -0.042 38.476 38.487 0.052 0.000 1.003 40 N HN 0.152 nan 8.380 nan 0.000 0.424 41 L N 0.961 122.236 121.223 0.087 0.000 2.291 41 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 41 L C 2.000 178.950 176.870 0.133 0.000 1.120 41 L CA 0.672 55.569 54.840 0.095 0.000 0.799 41 L CB -0.268 41.838 42.059 0.078 0.000 0.925 41 L HN 0.366 nan 8.230 nan 0.000 0.446 42 I N -3.963 116.697 120.570 0.151 0.000 3.860 42 I HA 0.076 4.246 4.170 -0.000 0.000 0.319 42 I C 0.545 176.765 176.117 0.173 0.000 1.279 42 I CA -0.283 61.147 61.300 0.217 0.000 1.220 42 I CB -0.096 38.063 38.000 0.265 0.000 1.027 42 I HN -0.083 nan 8.210 nan 0.000 0.428 43 K N 2.787 123.260 120.400 0.121 0.000 2.466 43 K HA 0.150 4.470 4.320 -0.000 0.000 0.278 43 K C 1.243 177.890 176.600 0.078 0.000 1.048 43 K CA 1.093 57.431 56.287 0.085 0.000 1.088 43 K CB 0.159 32.698 32.500 0.064 0.000 0.884 43 K HN 0.564 nan 8.250 nan 0.000 0.478 44 G N 2.083 110.919 108.800 0.061 0.000 2.212 44 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.266 44 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.266 44 G C 0.378 175.304 174.900 0.043 0.000 0.978 44 G CA 0.809 45.936 45.100 0.044 0.000 0.632 44 G HN 0.729 nan 8.290 nan 0.000 0.537 45 T N -2.639 111.958 114.554 0.072 0.000 2.862 45 T HA 0.737 5.087 4.350 -0.000 0.000 0.276 45 T C 1.641 176.331 174.700 -0.017 0.000 0.974 45 T CA 0.463 62.592 62.100 0.049 0.000 0.966 45 T CB 1.683 70.649 68.868 0.164 0.000 1.072 45 T HN 1.382 nan 8.240 nan 0.000 0.538 46 A N -0.123 122.598 122.820 -0.165 0.000 2.216 46 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 46 A C 1.516 178.960 177.584 -0.234 0.000 1.160 46 A CA 0.529 52.426 52.037 -0.232 0.000 0.725 46 A CB -1.138 17.666 19.000 -0.328 0.000 0.784 46 A HN 0.759 nan 8.150 nan 0.000 0.472 47 F N 0.420 120.407 119.950 0.061 0.000 2.615 47 F HA 0.119 4.646 4.527 -0.000 0.000 0.297 47 F C 1.153 177.009 175.800 0.093 0.000 1.124 47 F CA -0.090 57.961 58.000 0.086 0.000 1.451 47 F CB -0.186 38.877 39.000 0.105 0.000 1.103 47 F HN 0.205 nan 8.300 nan 0.000 0.569 48 E N -0.002 120.318 120.200 0.199 0.000 2.414 48 E HA 0.268 4.618 4.350 -0.000 0.000 0.263 48 E C 1.262 177.903 176.600 0.067 0.000 1.000 48 E CA 0.761 57.228 56.400 0.112 0.000 0.914 48 E CB 0.374 30.113 29.700 0.065 0.000 0.948 48 E HN 0.398 nan 8.360 nan 0.000 0.444 49 G N 3.119 111.933 108.800 0.024 0.000 2.225 49 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.254 49 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.254 49 G C 0.145 175.076 174.900 0.051 0.000 0.988 49 G CA -0.030 45.077 45.100 0.012 0.000 0.625 49 G HN 0.372 nan 8.290 nan 0.000 0.527 50 K N 1.570 122.043 120.400 0.122 0.000 2.118 50 K HA 0.556 4.876 4.320 -0.000 0.000 0.264 50 K C 1.054 177.801 176.600 0.246 0.000 1.000 50 K CA 0.300 56.693 56.287 0.178 0.000 0.929 50 K CB 1.401 34.046 32.500 0.242 0.000 1.021 50 K HN 0.631 nan 8.250 nan 0.000 0.463 51 S N 1.334 117.168 115.700 0.223 0.000 2.600 51 S HA 0.119 4.589 4.470 -0.000 0.000 0.265 51 S C 1.622 176.413 174.600 0.318 0.000 1.325 51 S CA -0.577 57.794 58.200 0.285 0.000 1.002 51 S CB 0.414 63.730 63.200 0.192 0.000 0.921 51 S HN 0.559 nan 8.310 nan 0.000 0.554 52 L N 0.856 122.265 121.223 0.310 0.000 1.989 52 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 52 L C 2.917 179.774 176.870 -0.021 0.000 1.071 52 L CA 1.991 56.849 54.840 0.030 0.000 0.749 52 L CB -0.642 41.429 42.059 0.020 0.000 0.890 52 L HN 0.839 nan 8.230 nan 0.000 0.431 53 E N -0.482 119.722 120.200 0.006 0.000 2.110 53 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 53 E C 2.024 178.588 176.600 -0.061 0.000 0.988 53 E CA 1.106 57.429 56.400 -0.128 0.000 0.804 53 E CB -0.025 29.608 29.700 -0.113 0.000 0.745 53 E HN 0.532 nan 8.360 nan 0.000 0.458 54 E N 0.612 120.832 120.200 0.034 0.000 2.077 54 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 54 E C 2.108 178.770 176.600 0.104 0.000 0.989 54 E CA 0.895 57.339 56.400 0.073 0.000 0.800 54 E CB -0.069 29.700 29.700 0.116 0.000 0.746 54 E HN 0.275 nan 8.360 nan 0.000 0.452 55 I N 0.804 121.433 120.570 0.098 0.000 2.179 55 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 55 I C 2.330 178.418 176.117 -0.048 0.000 1.088 55 I CA 1.020 62.346 61.300 0.043 0.000 1.357 55 I CB -0.240 37.721 38.000 -0.066 0.000 1.051 55 I HN 0.105 nan 8.210 nan 0.000 0.409 56 I N 0.476 120.979 120.570 -0.112 0.000 2.264 56 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 56 I C 2.363 178.525 176.117 0.076 0.000 1.111 56 I CA 1.544 62.770 61.300 -0.124 0.000 1.382 56 I CB -0.336 37.471 38.000 -0.321 0.000 1.060 56 I HN 0.154 nan 8.210 nan 0.000 0.418 57 R N 0.071 120.580 120.500 0.016 0.000 2.313 57 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 57 R C 1.341 177.685 176.300 0.074 0.000 0.958 57 R CA 0.988 57.105 56.100 0.028 0.000 1.047 57 R CB 0.050 30.338 30.300 -0.020 0.000 0.955 57 R HN 0.399 nan 8.270 nan 0.000 0.481 58 S N -1.580 114.204 115.700 0.140 0.000 2.900 58 S HA 0.138 4.608 4.470 -0.000 0.000 0.253 58 S C 0.114 174.898 174.600 0.306 0.000 1.029 58 S CA -0.629 57.694 58.200 0.205 0.000 1.096 58 S CB 0.577 63.928 63.200 0.251 0.000 1.067 58 S HN 0.095 nan 8.310 nan 0.000 0.610 59 S N 0.892 116.717 115.700 0.208 0.000 2.671 59 S HA 0.839 5.309 4.470 -0.000 0.000 0.299 59 S C -0.780 173.892 174.600 0.119 0.000 1.116 59 S CA -0.714 57.583 58.200 0.161 0.000 0.912 59 S CB 1.989 65.078 63.200 -0.186 0.000 1.130 59 S HN 0.618 nan 8.310 nan 0.000 0.501 60 E N -0.241 120.020 120.200 0.102 0.000 2.446 60 E HA 0.709 5.059 4.350 -0.000 0.000 0.269 60 E C 0.593 177.256 176.600 0.106 0.000 0.977 60 E CA -1.025 55.391 56.400 0.026 0.000 0.854 60 E CB 0.354 30.038 29.700 -0.027 0.000 1.545 60 E HN 1.349 nan 8.360 nan 0.000 0.448 61 G N -0.187 108.663 108.800 0.083 0.000 2.596 61 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 61 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 61 G C 0.892 175.885 174.900 0.155 0.000 1.240 61 G CA 0.733 45.899 45.100 0.111 0.000 0.985 61 G HN 1.073 nan 8.290 nan 0.000 0.555 62 G N -1.081 107.791 108.800 0.121 0.000 2.422 62 G HA2 0.085 4.045 3.960 -0.000 0.000 0.218 62 G HA3 0.085 4.045 3.960 -0.000 0.000 0.218 62 G C 1.902 176.849 174.900 0.079 0.000 1.146 62 G CA 2.371 47.540 45.100 0.115 0.000 0.769 62 G HN 1.238 nan 8.290 nan 0.000 0.547 63 V N 0.411 120.346 119.914 0.035 0.000 2.287 63 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 63 V C 2.316 178.347 176.094 -0.104 0.000 1.053 63 V CA 1.978 64.225 62.300 -0.087 0.000 1.027 63 V CB -0.664 31.002 31.823 -0.262 0.000 0.646 63 V HN 0.395 nan 8.190 nan 0.000 0.447 64 F N 1.756 121.620 119.950 -0.145 0.000 2.075 64 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 64 F C 2.381 178.138 175.800 -0.072 0.000 1.113 64 F CA 2.105 60.031 58.000 -0.123 0.000 1.218 64 F CB -0.421 38.532 39.000 -0.077 0.000 0.984 64 F HN 0.174 nan 8.300 nan 0.000 0.472 65 N N 0.868 119.637 118.700 0.115 0.000 2.104 65 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 65 N C 1.417 176.859 175.510 -0.113 0.000 1.024 65 N CA 1.936 55.026 53.050 0.066 0.000 0.853 65 N CB -0.875 37.751 38.487 0.231 0.000 1.008 65 N HN 0.463 nan 8.380 nan 0.000 0.424 66 N N 0.515 119.185 118.700 -0.050 0.000 2.135 66 N HA 0.014 4.754 4.740 -0.000 0.000 0.186 66 N C 1.782 177.170 175.510 -0.202 0.000 1.027 66 N CA 1.233 54.261 53.050 -0.036 0.000 0.849 66 N CB -0.169 38.366 38.487 0.079 0.000 1.002 66 N HN 0.207 nan 8.380 nan 0.000 0.425 67 A N 1.011 123.666 122.820 -0.276 0.000 1.877 67 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 67 A C 2.289 179.646 177.584 -0.379 0.000 1.186 67 A CA 1.867 53.697 52.037 -0.346 0.000 0.620 67 A CB -1.126 17.649 19.000 -0.374 0.000 0.822 67 A HN 0.335 nan 8.150 nan 0.000 0.443 68 A N -0.617 121.851 122.820 -0.586 0.000 1.902 68 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 68 A C 1.956 179.321 177.584 -0.366 0.000 1.181 68 A CA 1.663 53.349 52.037 -0.586 0.000 0.623 68 A CB -0.454 17.942 19.000 -1.006 0.000 0.818 68 A HN 0.482 nan 8.150 nan 0.000 0.443 69 E N -0.081 119.857 120.200 -0.435 0.000 2.110 69 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 69 E C 2.205 178.660 176.600 -0.241 0.000 0.988 69 E CA 1.234 57.334 56.400 -0.499 0.000 0.804 69 E CB -0.496 28.384 29.700 -1.367 0.000 0.745 69 E HN 0.409 nan 8.360 nan 0.000 0.458 70 V N 0.184 119.999 119.914 -0.165 0.000 2.295 70 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 70 V C 2.035 178.210 176.094 0.135 0.000 1.049 70 V CA 2.009 64.365 62.300 0.094 0.000 1.024 70 V CB -0.621 31.219 31.823 0.029 0.000 0.648 70 V HN 0.375 nan 8.190 nan 0.000 0.447 71 W N 1.270 122.488 121.300 -0.138 0.000 2.355 71 W HA -0.161 4.499 4.660 0.000 0.000 0.309 71 W C 2.446 178.897 176.519 -0.113 0.000 1.206 71 W CA 1.806 59.094 57.345 -0.095 0.000 1.284 71 W CB -0.250 29.106 29.460 -0.174 0.000 1.145 71 W HN 0.240 nan 8.180 nan 0.000 0.502 72 N N -0.533 118.191 118.700 0.039 0.000 2.104 72 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 72 N C 1.282 176.451 175.510 -0.568 0.000 1.024 72 N CA 2.114 54.917 53.050 -0.412 0.000 0.853 72 N CB -1.053 36.689 38.487 -1.241 0.000 1.008 72 N HN 0.357 nan 8.380 nan 0.000 0.424 73 H N -0.226 118.587 119.070 -0.428 0.000 2.357 73 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 73 H C 1.958 177.021 175.328 -0.442 0.000 1.082 73 H CA 1.686 57.398 56.048 -0.558 0.000 1.342 73 H CB -0.362 28.769 29.762 -1.053 0.000 1.389 73 H HN 0.143 nan 8.280 nan 0.000 0.511 74 T N 0.540 115.099 114.554 0.008 0.000 2.746 74 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 74 T C 1.721 176.376 174.700 -0.076 0.000 1.039 74 T CA 1.336 63.544 62.100 0.179 0.000 1.142 74 T CB -0.479 68.470 68.868 0.134 0.000 0.866 74 T HN 0.226 nan 8.240 nan 0.000 0.444 75 F N 0.773 120.476 119.950 -0.412 0.000 2.102 75 F HA -0.136 4.392 4.527 0.000 0.000 0.298 75 F C 2.184 177.918 175.800 -0.111 0.000 1.105 75 F CA 1.123 58.926 58.000 -0.329 0.000 1.239 75 F CB -0.516 38.159 39.000 -0.541 0.000 0.991 75 F HN 0.157 nan 8.300 nan 0.000 0.474 76 Y N -0.357 119.850 120.300 -0.154 0.000 2.114 76 Y HA -0.304 4.247 4.550 0.000 0.000 0.282 76 Y C 2.012 177.780 175.900 -0.220 0.000 1.165 76 Y CA 1.971 59.953 58.100 -0.198 0.000 1.148 76 Y CB -1.174 37.112 38.460 -0.290 0.000 0.972 76 Y HN 0.194 nan 8.280 nan 0.000 0.504 77 W N 0.637 121.903 121.300 -0.058 0.000 2.363 77 W HA -0.217 4.443 4.660 -0.000 0.000 0.296 77 W C 2.240 178.604 176.519 -0.257 0.000 1.212 77 W CA 0.819 58.072 57.345 -0.153 0.000 1.260 77 W CB -0.490 28.916 29.460 -0.091 0.000 1.131 77 W HN 0.039 nan 8.180 nan 0.000 0.530 78 N N -0.302 118.209 118.700 -0.315 0.000 2.396 78 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 78 N C 1.197 176.260 175.510 -0.745 0.000 1.028 78 N CA 1.150 53.727 53.050 -0.789 0.000 0.893 78 N CB -0.491 37.002 38.487 -1.658 0.000 0.967 78 N HN 0.176 nan 8.380 nan 0.000 0.440 79 C N 0.745 119.773 119.300 -0.454 0.000 2.522 79 C HA 0.193 4.653 4.460 -0.000 0.000 0.271 79 C C 1.137 175.959 174.990 -0.280 0.000 1.425 79 C CA -0.134 58.763 59.018 -0.203 0.000 1.751 79 C CB -1.185 26.505 27.740 -0.083 0.000 1.775 79 C HN 0.200 nan 8.230 nan 0.000 0.557 80 L N 0.189 121.265 121.223 -0.245 0.000 2.333 80 L HA 0.797 5.137 4.340 -0.000 0.000 0.269 80 L C -0.172 176.559 176.870 -0.231 0.000 1.010 80 L CA -0.207 54.467 54.840 -0.276 0.000 0.818 80 L CB 1.351 43.266 42.059 -0.239 0.000 1.306 80 L HN 0.033 nan 8.230 nan 0.000 0.430 81 A N 2.128 124.747 122.820 -0.335 0.000 2.605 81 A HA 0.800 5.120 4.320 -0.000 0.000 0.294 81 A C -2.942 174.459 177.584 -0.305 0.000 1.062 81 A CA -1.071 50.768 52.037 -0.330 0.000 0.682 81 A CB 1.765 20.681 19.000 -0.140 0.000 1.278 81 A HN 0.377 nan 8.150 nan 0.000 0.410 82 P HA 0.093 nan 4.420 nan 0.000 0.274 82 P C 0.110 177.362 177.300 -0.081 0.000 1.237 82 P CA 0.067 63.078 63.100 -0.149 0.000 0.793 82 P CB 0.442 32.070 31.700 -0.120 0.000 0.977 83 N N -0.846 117.831 118.700 -0.038 0.000 2.705 83 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 83 N C -0.272 175.226 175.510 -0.019 0.000 1.008 83 N CA 0.406 53.447 53.050 -0.015 0.000 0.742 83 N CB -0.823 37.660 38.487 -0.007 0.000 0.906 83 N HN 0.610 nan 8.380 nan 0.000 0.541 84 A N -0.132 122.665 122.820 -0.038 0.000 3.955 84 A HA 0.890 5.210 4.320 -0.000 0.000 0.175 84 A C 1.045 178.619 177.584 -0.015 0.000 0.682 84 A CA 0.778 52.796 52.037 -0.032 0.000 0.834 84 A CB 0.202 19.142 19.000 -0.100 0.000 1.657 84 A HN 1.218 nan 8.150 nan 0.000 0.820 85 G N -1.584 107.186 108.800 -0.050 0.000 2.569 85 G HA2 0.397 4.356 3.960 -0.000 0.000 0.259 85 G HA3 0.397 4.356 3.960 -0.000 0.000 0.259 85 G C 1.597 176.655 174.900 0.263 0.000 1.263 85 G CA 1.013 46.136 45.100 0.040 0.000 0.928 85 G HN 2.966 nan 8.290 nan 0.000 0.572 86 G N -1.077 107.851 108.800 0.213 0.000 2.601 86 G HA2 0.070 4.030 3.960 -0.000 0.000 0.252 86 G HA3 0.070 4.030 3.960 -0.000 0.000 0.252 86 G C -0.062 174.880 174.900 0.070 0.000 1.294 86 G CA 1.039 46.216 45.100 0.128 0.000 0.912 86 G HN 1.569 nan 8.290 nan 0.000 0.574 87 E N 1.942 121.980 120.200 -0.271 0.000 2.216 87 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 87 E C -1.934 174.105 176.600 -0.935 0.000 0.997 87 E CA -1.436 54.473 56.400 -0.818 0.000 0.817 87 E CB 1.635 30.939 29.700 -0.659 0.000 1.096 87 E HN 0.479 nan 8.360 nan 0.000 0.393 88 P HA 0.036 nan 4.420 nan 0.000 0.274 88 P C -0.481 176.446 177.300 -0.621 0.000 1.246 88 P CA -0.328 62.071 63.100 -1.168 0.000 0.795 88 P CB 0.929 31.744 31.700 -1.474 0.000 1.006 89 T N -3.831 110.501 114.554 -0.371 0.000 2.883 89 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 89 T C 0.613 175.215 174.700 -0.164 0.000 1.041 89 T CA 0.102 62.064 62.100 -0.231 0.000 1.007 89 T CB 1.023 69.800 68.868 -0.152 0.000 1.220 89 T HN 0.774 nan 8.240 nan 0.000 0.552 90 G N 1.362 110.094 108.800 -0.114 0.000 2.566 90 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 90 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 90 G C 0.808 175.668 174.900 -0.067 0.000 1.225 90 G CA 0.439 45.495 45.100 -0.073 0.000 0.966 90 G HN 0.841 nan 8.290 nan 0.000 0.560 91 K N -0.202 120.173 120.400 -0.041 0.000 2.063 91 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 91 K C 2.849 179.430 176.600 -0.033 0.000 1.048 91 K CA 1.669 57.940 56.287 -0.027 0.000 0.928 91 K CB -0.969 31.527 32.500 -0.007 0.000 0.713 91 K HN 0.393 nan 8.250 nan 0.000 0.442 92 V N 1.626 121.514 119.914 -0.043 0.000 2.287 92 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 92 V C 2.519 178.542 176.094 -0.119 0.000 1.053 92 V CA 2.054 64.321 62.300 -0.055 0.000 1.027 92 V CB -0.844 30.957 31.823 -0.038 0.000 0.646 92 V HN 0.321 nan 8.190 nan 0.000 0.447 93 A N -0.355 122.355 122.820 -0.183 0.000 1.908 93 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 93 A C 2.146 179.680 177.584 -0.084 0.000 1.181 93 A CA 2.121 54.042 52.037 -0.194 0.000 0.627 93 A CB -0.505 18.353 19.000 -0.238 0.000 0.818 93 A HN 0.652 nan 8.150 nan 0.000 0.445 94 E N -0.328 119.835 120.200 -0.062 0.000 2.072 94 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 94 E C 2.294 178.891 176.600 -0.006 0.000 0.985 94 E CA 0.962 57.345 56.400 -0.029 0.000 0.801 94 E CB -0.286 29.397 29.700 -0.028 0.000 0.750 94 E HN 0.615 nan 8.360 nan 0.000 0.452 95 A N 1.256 124.074 122.820 -0.004 0.000 1.930 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 95 A C 2.141 179.755 177.584 0.050 0.000 1.175 95 A CA 0.874 52.919 52.037 0.014 0.000 0.627 95 A CB -0.360 18.652 19.000 0.021 0.000 0.815 95 A HN 0.110 nan 8.150 nan 0.000 0.443 96 I N 0.064 120.675 120.570 0.068 0.000 2.179 96 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 96 I C 2.953 179.221 176.117 0.252 0.000 1.088 96 I CA 1.575 62.985 61.300 0.182 0.000 1.357 96 I CB -1.502 36.505 38.000 0.011 0.000 1.051 96 I HN 0.375 nan 8.210 nan 0.000 0.409 97 A N 0.686 123.584 122.820 0.130 0.000 1.902 97 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 97 A C 2.544 180.175 177.584 0.078 0.000 1.181 97 A CA 1.964 54.069 52.037 0.113 0.000 0.623 97 A CB -0.742 18.293 19.000 0.058 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.443 98 A N -0.903 121.938 122.820 0.035 0.000 1.930 98 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 98 A C 2.357 179.907 177.584 -0.058 0.000 1.175 98 A CA 1.996 54.029 52.037 -0.007 0.000 0.627 98 A CB -0.563 18.426 19.000 -0.018 0.000 0.815 98 A HN 0.441 nan 8.150 nan 0.000 0.443 99 S N -1.801 113.826 115.700 -0.123 0.000 2.478 99 S HA 0.188 4.657 4.470 -0.000 0.000 0.222 99 S C 0.808 175.037 174.600 -0.619 0.000 1.008 99 S CA 0.637 58.592 58.200 -0.410 0.000 0.928 99 S CB -0.182 62.653 63.200 -0.608 0.000 0.781 99 S HN 0.566 nan 8.310 nan 0.000 0.518 100 F N -0.256 119.750 119.950 0.092 0.000 2.817 100 F HA 0.412 4.938 4.527 -0.000 0.000 0.333 100 F C 1.770 177.620 175.800 0.083 0.000 1.085 100 F CA 0.196 58.267 58.000 0.119 0.000 1.170 100 F CB 0.474 39.599 39.000 0.209 0.000 1.066 100 F HN 0.240 nan 8.300 nan 0.000 0.564 101 G N 0.631 109.543 108.800 0.186 0.000 2.308 101 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.221 101 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.221 101 G C 0.269 175.241 174.900 0.119 0.000 1.032 101 G CA 0.166 45.339 45.100 0.122 0.000 0.623 101 G HN 0.891 nan 8.290 nan 0.000 0.506 102 S N -1.702 114.098 115.700 0.167 0.000 2.611 102 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 102 S C 0.242 174.956 174.600 0.191 0.000 1.131 102 S CA 0.418 58.704 58.200 0.143 0.000 0.826 102 S CB 0.514 63.768 63.200 0.091 0.000 1.095 102 S HN 1.327 nan 8.310 nan 0.000 0.461 103 F N 2.012 121.980 119.950 0.030 0.000 2.134 103 F HA 0.152 4.679 4.527 0.000 0.000 0.299 103 F C 2.507 178.314 175.800 0.011 0.000 1.097 103 F CA 2.301 60.314 58.000 0.020 0.000 1.264 103 F CB -0.869 38.077 39.000 -0.090 0.000 1.001 103 F HN 0.871 nan 8.300 nan 0.000 0.479 104 A N -0.067 122.701 122.820 -0.086 0.000 1.940 104 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 104 A C 1.845 179.291 177.584 -0.230 0.000 1.176 104 A CA 2.176 54.083 52.037 -0.218 0.000 0.631 104 A CB -1.207 17.747 19.000 -0.077 0.000 0.814 104 A HN 0.494 nan 8.150 nan 0.000 0.446 105 D N -1.317 119.031 120.400 -0.086 0.000 2.097 105 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 105 D C 1.598 177.843 176.300 -0.091 0.000 0.989 105 D CA 1.682 55.665 54.000 -0.030 0.000 0.827 105 D CB -0.269 40.588 40.800 0.094 0.000 0.966 105 D HN 0.495 nan 8.370 nan 0.000 0.456 106 F N 1.835 121.629 119.950 -0.261 0.000 2.095 106 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 106 F C 2.009 177.532 175.800 -0.461 0.000 1.104 106 F CA 1.516 59.198 58.000 -0.530 0.000 1.232 106 F CB -0.187 38.436 39.000 -0.629 0.000 0.987 106 F HN -0.241 nan 8.300 nan 0.000 0.475 107 K N 0.285 120.073 120.400 -1.020 0.000 2.063 107 K HA -0.175 4.144 4.320 -0.000 0.000 0.208 107 K C 2.242 178.489 176.600 -0.588 0.000 1.048 107 K CA 1.355 56.917 56.287 -1.209 0.000 0.928 107 K CB -0.519 31.142 32.500 -1.398 0.000 0.713 107 K HN 0.379 nan 8.250 nan 0.000 0.442 108 A N 0.908 123.485 122.820 -0.405 0.000 1.898 108 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 108 A C 2.000 179.504 177.584 -0.134 0.000 1.181 108 A CA 1.402 53.319 52.037 -0.200 0.000 0.620 108 A CB -0.451 18.463 19.000 -0.144 0.000 0.819 108 A HN 0.460 nan 8.150 nan 0.000 0.442 109 Q N -1.899 117.803 119.800 -0.164 0.000 2.079 109 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 109 Q C 1.916 177.866 176.000 -0.084 0.000 0.974 109 Q CA 1.545 57.297 55.803 -0.085 0.000 0.840 109 Q CB -0.265 28.463 28.738 -0.018 0.000 0.898 109 Q HN 0.753 nan 8.270 nan 0.000 0.430 110 F N 1.128 120.862 119.950 -0.361 0.000 2.146 110 F HA -0.207 4.320 4.527 0.000 0.000 0.298 110 F C 2.226 177.968 175.800 -0.096 0.000 1.096 110 F CA 1.529 59.383 58.000 -0.245 0.000 1.275 110 F CB -0.164 38.578 39.000 -0.429 0.000 1.008 110 F HN -0.053 nan 8.300 nan 0.000 0.480 111 T N -0.345 114.341 114.554 0.219 0.000 2.652 111 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 111 T C 1.449 176.128 174.700 -0.036 0.000 1.039 111 T CA 1.940 64.122 62.100 0.136 0.000 1.153 111 T CB -0.559 68.418 68.868 0.182 0.000 0.863 111 T HN 0.360 nan 8.240 nan 0.000 0.428 112 D N 0.824 121.198 120.400 -0.043 0.000 2.097 112 D HA -0.043 4.597 4.640 -0.000 0.000 0.195 112 D C 2.233 178.484 176.300 -0.081 0.000 0.989 112 D CA 1.227 55.195 54.000 -0.052 0.000 0.827 112 D CB -0.313 40.467 40.800 -0.034 0.000 0.966 112 D HN 0.342 nan 8.370 nan 0.000 0.456 113 A N 0.447 123.197 122.820 -0.117 0.000 1.908 113 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 113 A C 2.364 179.829 177.584 -0.198 0.000 1.181 113 A CA 2.339 54.292 52.037 -0.140 0.000 0.627 113 A CB -1.135 17.767 19.000 -0.163 0.000 0.818 113 A HN 0.331 nan 8.150 nan 0.000 0.445 114 A N -0.257 122.373 122.820 -0.316 0.000 1.898 114 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 114 A C 2.132 179.594 177.584 -0.203 0.000 1.181 114 A CA 1.487 53.323 52.037 -0.334 0.000 0.620 114 A CB -0.589 18.131 19.000 -0.466 0.000 0.819 114 A HN 0.492 nan 8.150 nan 0.000 0.442 115 I N -0.637 119.841 120.570 -0.153 0.000 2.226 115 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 115 I C 1.971 178.055 176.117 -0.055 0.000 1.100 115 I CA 1.570 62.809 61.300 -0.102 0.000 1.374 115 I CB -0.137 37.820 38.000 -0.071 0.000 1.057 115 I HN 0.237 nan 8.210 nan 0.000 0.413 116 K N 0.311 120.686 120.400 -0.041 0.000 2.444 116 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 116 K C 0.436 177.058 176.600 0.036 0.000 1.024 116 K CA -0.132 56.162 56.287 0.011 0.000 1.077 116 K CB -0.198 32.303 32.500 0.001 0.000 0.833 116 K HN 0.098 nan 8.250 nan 0.000 0.517 117 N N 1.681 120.372 118.700 -0.014 0.000 2.406 117 N HA -0.050 4.690 4.740 -0.000 0.000 0.269 117 N C -1.110 174.409 175.510 0.015 0.000 1.210 117 N CA -0.163 52.884 53.050 -0.005 0.000 0.966 117 N CB -0.175 38.271 38.487 -0.069 0.000 1.293 117 N HN -0.037 nan 8.380 nan 0.000 0.491 118 F N 3.688 123.592 119.950 -0.077 0.000 2.495 118 F HA 0.403 4.929 4.527 -0.000 0.000 0.365 118 F C 1.405 177.134 175.800 -0.118 0.000 1.090 118 F CA 1.310 59.260 58.000 -0.082 0.000 1.235 118 F CB 0.079 39.041 39.000 -0.062 0.000 1.119 118 F HN 0.711 nan 8.300 nan 0.000 0.562 119 G N 3.460 111.786 108.800 -0.790 0.000 2.512 119 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.240 119 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.240 119 G C -0.654 173.937 174.900 -0.515 0.000 1.246 119 G CA -0.389 44.332 45.100 -0.632 0.000 0.919 119 G HN 0.858 nan 8.290 nan 0.000 0.577 120 S N 0.578 115.895 115.700 -0.639 0.000 2.586 120 S HA 0.781 5.251 4.470 -0.000 0.000 0.274 120 S C 0.782 174.936 174.600 -0.743 0.000 1.281 120 S CA 0.967 58.556 58.200 -1.018 0.000 1.035 120 S CB 1.144 63.195 63.200 -1.915 0.000 0.962 120 S HN 2.278 nan 8.310 nan 0.000 0.512 121 G N 0.762 109.177 108.800 -0.642 0.000 2.367 121 G HA2 0.399 4.359 3.960 -0.000 0.000 0.272 121 G HA3 0.399 4.359 3.960 -0.000 0.000 0.272 121 G C -2.603 172.115 174.900 -0.305 0.000 1.271 121 G CA -0.906 44.115 45.100 -0.133 0.000 0.893 121 G HN 0.573 nan 8.290 nan 0.000 0.485 122 W N -0.449 120.857 121.300 0.010 0.000 3.138 122 W HA 0.676 5.336 4.660 -0.001 0.000 0.331 122 W C -0.390 175.940 176.519 -0.315 0.000 1.166 122 W CA -0.535 56.668 57.345 -0.237 0.000 1.212 122 W CB 2.506 31.803 29.460 -0.273 0.000 1.399 122 W HN 0.506 nan 8.180 nan 0.000 0.514 123 T N 1.647 115.992 114.554 -0.348 0.000 2.841 123 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 123 T C -1.494 172.984 174.700 -0.370 0.000 1.000 123 T CA -0.455 61.434 62.100 -0.352 0.000 0.977 123 T CB 0.838 69.368 68.868 -0.562 0.000 0.979 123 T HN 0.258 nan 8.240 nan 0.000 0.446 124 W N 2.262 123.628 121.300 0.111 0.000 2.915 124 W HA 0.667 5.327 4.660 -0.000 0.000 0.337 124 W C -0.904 175.925 176.519 0.517 0.000 1.102 124 W CA -0.999 56.569 57.345 0.372 0.000 1.224 124 W CB 1.076 30.688 29.460 0.252 0.000 1.416 124 W HN 0.400 nan 8.180 nan 0.000 0.503 125 L N 5.004 126.781 121.223 0.924 0.000 2.275 125 L HA 0.779 5.118 4.340 -0.000 0.000 0.288 125 L C -0.342 176.872 176.870 0.574 0.000 1.046 125 L CA -0.716 54.579 54.840 0.758 0.000 0.805 125 L CB 0.433 42.917 42.059 0.708 0.000 1.193 125 L HN 0.339 nan 8.230 nan 0.000 0.426 126 V N 2.098 122.279 119.914 0.446 0.000 3.074 126 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 126 V C -0.710 175.521 176.094 0.227 0.000 1.117 126 V CA -1.105 61.367 62.300 0.286 0.000 1.014 126 V CB 1.746 33.673 31.823 0.172 0.000 1.057 126 V HN 0.824 nan 8.190 nan 0.000 0.438 127 K N 2.660 123.149 120.400 0.150 0.000 2.281 127 K HA 0.435 4.755 4.320 -0.000 0.000 0.272 127 K C -0.179 176.458 176.600 0.061 0.000 1.048 127 K CA -0.481 55.867 56.287 0.102 0.000 0.898 127 K CB 0.539 33.089 32.500 0.083 0.000 1.128 127 K HN 0.865 nan 8.250 nan 0.000 0.460 128 N N 0.980 119.711 118.700 0.051 0.000 2.371 128 N HA -0.003 4.737 4.740 -0.000 0.000 0.243 128 N C 0.504 176.021 175.510 0.011 0.000 1.287 128 N CA 0.007 53.072 53.050 0.025 0.000 0.911 128 N CB 0.978 39.479 38.487 0.024 0.000 1.142 128 N HN 0.484 nan 8.380 nan 0.000 0.451 129 S N -0.160 115.540 115.700 0.000 0.000 2.507 129 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 129 S C 0.668 175.267 174.600 -0.002 0.000 0.988 129 S CA 0.734 58.932 58.200 -0.003 0.000 0.944 129 S CB -0.252 62.942 63.200 -0.010 0.000 0.762 129 S HN 0.659 nan 8.310 nan 0.000 0.526 130 D N 0.202 120.601 120.400 -0.002 0.000 2.340 130 D HA 0.195 4.835 4.640 -0.000 0.000 0.220 130 D C 1.290 177.587 176.300 -0.004 0.000 1.039 130 D CA 0.688 54.685 54.000 -0.004 0.000 0.866 130 D CB -0.636 40.159 40.800 -0.007 0.000 0.913 130 D HN 0.315 nan 8.370 nan 0.000 0.523 131 G N -0.060 108.740 108.800 0.001 0.000 2.176 131 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 131 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 131 G C 0.098 174.998 174.900 -0.001 0.000 0.979 131 G CA 0.232 45.334 45.100 0.003 0.000 0.641 131 G HN 0.487 nan 8.290 nan 0.000 0.530 132 K N 0.171 120.565 120.400 -0.010 0.000 2.123 132 K HA 0.707 5.027 4.320 -0.000 0.000 0.259 132 K C 0.684 177.273 176.600 -0.019 0.000 0.960 132 K CA -0.836 55.431 56.287 -0.035 0.000 0.872 132 K CB 1.567 34.033 32.500 -0.057 0.000 1.079 132 K HN 0.161 nan 8.250 nan 0.000 0.440 133 L N 1.617 122.810 121.223 -0.049 0.000 2.418 133 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 133 L C 0.105 176.985 176.870 0.016 0.000 1.143 133 L CA -0.421 54.447 54.840 0.048 0.000 0.809 133 L CB 1.078 43.229 42.059 0.154 0.000 1.124 133 L HN 0.774 nan 8.230 nan 0.000 0.456 134 A N 2.734 125.735 122.820 0.302 0.000 2.609 134 A HA 0.764 5.083 4.320 -0.000 0.000 0.291 134 A C -1.207 176.729 177.584 0.586 0.000 1.096 134 A CA -0.533 51.735 52.037 0.386 0.000 0.684 134 A CB 1.360 20.480 19.000 0.200 0.000 1.282 134 A HN 0.564 nan 8.150 nan 0.000 0.412 135 I N 1.333 122.240 120.570 0.561 0.000 2.354 135 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 135 I C -0.354 175.940 176.117 0.295 0.000 0.989 135 I CA -0.825 60.748 61.300 0.454 0.000 1.188 135 I CB 1.812 40.038 38.000 0.378 0.000 1.342 135 I HN 0.610 nan 8.210 nan 0.000 0.457 136 V N 2.432 122.523 119.914 0.295 0.000 2.962 136 V HA 0.837 4.957 4.120 -0.000 0.000 0.313 136 V C -0.328 175.945 176.094 0.299 0.000 1.099 136 V CA -0.578 61.860 62.300 0.230 0.000 0.971 136 V CB 1.813 33.739 31.823 0.171 0.000 1.028 136 V HN 0.737 nan 8.190 nan 0.000 0.430 137 S N 1.511 117.345 115.700 0.223 0.000 2.513 137 S HA 0.907 5.377 4.470 -0.000 0.000 0.299 137 S C -0.175 174.588 174.600 0.272 0.000 1.087 137 S CA -0.064 58.285 58.200 0.248 0.000 1.012 137 S CB 1.694 64.948 63.200 0.091 0.000 1.044 137 S HN 1.743 nan 8.310 nan 0.000 0.485 138 T N -0.574 114.215 114.554 0.391 0.000 2.924 138 T HA 0.729 5.079 4.350 -0.000 0.000 0.291 138 T C -0.358 174.519 174.700 0.295 0.000 1.045 138 T CA -0.762 61.545 62.100 0.344 0.000 1.015 138 T CB 1.423 70.563 68.868 0.454 0.000 1.103 138 T HN 0.541 nan 8.240 nan 0.000 0.496 139 S N 2.472 118.305 115.700 0.221 0.000 2.489 139 S HA 0.574 5.043 4.470 -0.000 0.000 0.291 139 S C 0.376 175.111 174.600 0.225 0.000 1.151 139 S CA -0.538 57.748 58.200 0.144 0.000 1.082 139 S CB 0.647 63.893 63.200 0.076 0.000 1.019 139 S HN 0.906 nan 8.310 nan 0.000 0.492 140 N N 2.095 120.882 118.700 0.145 0.000 1.742 140 N HA -0.292 4.448 4.740 -0.000 0.000 0.162 140 N C 0.899 176.888 175.510 0.799 0.000 0.678 140 N CA 1.841 55.087 53.050 0.326 0.000 1.210 140 N CB -1.477 37.146 38.487 0.228 0.000 1.358 140 N HN 0.738 nan 8.380 nan 0.000 0.440 141 A N 0.982 124.171 122.820 0.615 0.000 2.275 141 A HA 0.462 4.782 4.320 -0.000 0.000 0.212 141 A C 1.187 178.975 177.584 0.340 0.000 1.201 141 A CA 0.952 53.257 52.037 0.446 0.000 0.843 141 A CB -0.735 18.401 19.000 0.225 0.000 0.873 141 A HN 0.781 nan 8.150 nan 0.000 0.492 142 G N -0.492 108.569 108.800 0.435 0.000 2.474 142 G HA2 0.378 4.338 3.960 -0.000 0.000 0.233 142 G HA3 0.378 4.338 3.960 -0.000 0.000 0.233 142 G C -0.041 174.982 174.900 0.204 0.000 1.278 142 G CA 1.030 46.336 45.100 0.344 0.000 0.861 142 G HN 0.470 nan 8.290 nan 0.000 0.567 143 T N 1.715 116.265 114.554 -0.006 0.000 2.982 143 T HA 0.530 4.879 4.350 -0.000 0.000 0.321 143 T C -2.148 172.212 174.700 -0.566 0.000 1.229 143 T CA -1.246 60.606 62.100 -0.413 0.000 1.044 143 T CB 2.166 70.750 68.868 -0.473 0.000 1.184 143 T HN 0.144 nan 8.240 nan 0.000 0.477 144 P HA 0.096 nan 4.420 nan 0.000 0.228 144 P C 1.594 178.594 177.300 -0.500 0.000 1.151 144 P CA 0.549 63.263 63.100 -0.644 0.000 0.770 144 P CB 0.008 31.272 31.700 -0.727 0.000 0.786 145 L N -1.543 119.315 121.223 -0.608 0.000 2.265 145 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 145 L C 2.334 179.022 176.870 -0.303 0.000 1.117 145 L CA 1.571 56.102 54.840 -0.514 0.000 0.782 145 L CB -1.250 40.363 42.059 -0.743 0.000 0.914 145 L HN 0.073 nan 8.230 nan 0.000 0.441 146 T N -1.175 113.243 114.554 -0.227 0.000 3.035 146 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 146 T C 1.055 175.678 174.700 -0.128 0.000 1.109 146 T CA 0.995 63.017 62.100 -0.129 0.000 1.119 146 T CB -0.216 68.604 68.868 -0.080 0.000 0.900 146 T HN 0.550 nan 8.240 nan 0.000 0.503 147 T N -1.808 112.652 114.554 -0.157 0.000 2.889 147 T HA 0.367 4.717 4.350 -0.000 0.000 0.278 147 T C 0.452 175.083 174.700 -0.115 0.000 0.995 147 T CA -0.692 61.335 62.100 -0.122 0.000 0.966 147 T CB 0.938 69.733 68.868 -0.122 0.000 1.237 147 T HN -0.197 nan 8.240 nan 0.000 0.591 148 D N 0.386 120.736 120.400 -0.083 0.000 2.349 148 D HA 0.295 4.935 4.640 -0.000 0.000 0.215 148 D C 0.853 177.114 176.300 -0.065 0.000 1.016 148 D CA 0.183 54.143 54.000 -0.066 0.000 0.870 148 D CB -0.231 40.544 40.800 -0.043 0.000 0.917 148 D HN 0.770 nan 8.370 nan 0.000 0.524 149 A N 0.254 123.026 122.820 -0.082 0.000 2.340 149 A HA 0.422 4.742 4.320 -0.000 0.000 0.268 149 A C 0.362 177.896 177.584 -0.084 0.000 1.100 149 A CA -0.151 51.849 52.037 -0.062 0.000 0.803 149 A CB 0.524 19.491 19.000 -0.055 0.000 1.043 149 A HN -0.043 nan 8.150 nan 0.000 0.488 150 T N 4.744 119.283 114.554 -0.026 0.000 2.733 150 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 150 T C -2.636 172.088 174.700 0.041 0.000 0.956 150 T CA -0.827 61.270 62.100 -0.006 0.000 0.987 150 T CB 0.877 69.769 68.868 0.040 0.000 0.920 150 T HN 0.423 nan 8.240 nan 0.000 0.470 151 P HA 0.230 nan 4.420 nan 0.000 0.271 151 P C 0.165 177.695 177.300 0.383 0.000 1.220 151 P CA -0.111 63.060 63.100 0.119 0.000 0.768 151 P CB 0.701 32.284 31.700 -0.194 0.000 0.848 152 L N 1.958 123.493 121.223 0.520 0.000 2.547 152 L HA 0.361 4.701 4.340 -0.000 0.000 0.218 152 L C 0.430 177.630 176.870 0.549 0.000 1.048 152 L CA 0.281 55.400 54.840 0.465 0.000 0.859 152 L CB 0.110 42.362 42.059 0.321 0.000 1.128 152 L HN 0.266 nan 8.230 nan 0.000 0.483 153 L N -0.990 120.659 121.223 0.709 0.000 2.505 153 L HA 0.633 4.973 4.340 -0.000 0.000 0.259 153 L C -0.979 176.352 176.870 0.768 0.000 0.952 153 L CA 0.114 55.317 54.840 0.605 0.000 0.840 153 L CB 2.383 44.666 42.059 0.374 0.000 1.358 153 L HN -0.174 nan 8.230 nan 0.000 0.409 154 T N 2.369 117.300 114.554 0.628 0.000 2.883 154 T HA 0.736 5.086 4.350 -0.000 0.000 0.301 154 T C -1.993 172.893 174.700 0.310 0.000 1.158 154 T CA -0.344 61.940 62.100 0.306 0.000 1.007 154 T CB 1.675 70.411 68.868 -0.221 0.000 1.186 154 T HN 0.671 nan 8.240 nan 0.000 0.499 155 V N 2.999 122.914 119.914 0.002 0.000 2.588 155 V HA 0.523 4.642 4.120 -0.000 0.000 0.304 155 V C -0.990 174.892 176.094 -0.354 0.000 1.042 155 V CA -0.788 61.374 62.300 -0.230 0.000 0.877 155 V CB 1.857 33.146 31.823 -0.889 0.000 0.996 155 V HN 0.979 nan 8.190 nan 0.000 0.425 156 D N 4.231 124.235 120.400 -0.661 0.000 2.343 156 D HA 0.184 4.823 4.640 -0.000 0.000 0.255 156 D C 0.673 176.629 176.300 -0.573 0.000 1.187 156 D CA 0.330 53.537 54.000 -1.321 0.000 0.875 156 D CB 1.749 41.489 40.800 -1.766 0.000 1.136 156 D HN 0.549 nan 8.370 nan 0.000 0.469 157 V N 1.560 121.159 119.914 -0.525 0.000 3.319 157 V HA 0.357 4.477 4.120 -0.000 0.000 0.317 157 V C 0.273 176.240 176.094 -0.212 0.000 1.411 157 V CA -0.937 61.250 62.300 -0.189 0.000 1.112 157 V CB -1.111 30.612 31.823 -0.167 0.000 1.031 157 V HN 0.277 nan 8.190 nan 0.000 0.448 158 W N 1.836 122.720 121.300 -0.693 0.000 2.314 158 W HA 0.219 4.879 4.660 -0.000 0.000 0.339 158 W C 1.582 177.582 176.519 -0.864 0.000 1.293 158 W CA 0.469 57.358 57.345 -0.760 0.000 1.288 158 W CB 0.154 28.967 29.460 -1.079 0.000 1.186 158 W HN 0.281 nan 8.180 nan 0.000 0.566 159 E N 0.789 120.639 120.200 -0.584 0.000 2.160 159 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 159 E C 2.043 178.160 176.600 -0.805 0.000 0.991 159 E CA 1.597 57.457 56.400 -0.901 0.000 0.810 159 E CB -0.273 29.056 29.700 -0.617 0.000 0.742 159 E HN 0.655 nan 8.360 nan 0.000 0.466 160 H N -0.563 118.233 119.070 -0.456 0.000 2.489 160 H HA 0.052 4.607 4.556 -0.000 0.000 0.293 160 H C 1.862 176.838 175.328 -0.587 0.000 1.066 160 H CA 0.901 56.655 56.048 -0.490 0.000 1.305 160 H CB -0.086 29.270 29.762 -0.677 0.000 1.386 160 H HN 0.127 nan 8.280 nan 0.000 0.551 161 A N 1.139 123.549 122.820 -0.683 0.000 2.067 161 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 161 A C 1.624 179.071 177.584 -0.229 0.000 1.158 161 A CA 1.262 53.057 52.037 -0.404 0.000 0.661 161 A CB -0.649 18.146 19.000 -0.342 0.000 0.801 161 A HN 0.779 nan 8.150 nan 0.000 0.452 162 Y N -7.282 112.785 120.300 -0.388 0.000 2.515 162 Y HA 0.385 4.935 4.550 -0.000 0.000 0.267 162 Y C 1.505 177.384 175.900 -0.034 0.000 1.058 162 Y CA -0.573 57.347 58.100 -0.301 0.000 1.231 162 Y CB -0.265 37.716 38.460 -0.800 0.000 1.350 162 Y HN 0.021 nan 8.280 nan 0.000 0.554 163 Y N 1.642 121.733 120.300 -0.348 0.000 2.224 163 Y HA -0.114 4.435 4.550 -0.000 0.000 0.289 163 Y C 2.035 177.890 175.900 -0.075 0.000 1.146 163 Y CA 1.947 59.923 58.100 -0.206 0.000 1.182 163 Y CB -0.158 38.120 38.460 -0.303 0.000 0.983 163 Y HN 0.204 nan 8.280 nan 0.000 0.524 164 I N -0.321 120.246 120.570 -0.004 0.000 2.286 164 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 164 I C 1.472 177.513 176.117 -0.127 0.000 1.115 164 I CA 1.674 62.948 61.300 -0.043 0.000 1.392 164 I CB -0.236 37.766 38.000 0.004 0.000 1.065 164 I HN 0.178 nan 8.210 nan 0.000 0.418 165 D N -1.002 119.308 120.400 -0.150 0.000 2.355 165 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 165 D C 1.138 176.963 176.300 -0.792 0.000 1.010 165 D CA 1.125 54.862 54.000 -0.437 0.000 0.875 165 D CB 0.351 40.892 40.800 -0.430 0.000 0.966 165 D HN 0.384 nan 8.370 nan 0.000 0.512 166 Y N -0.312 119.960 120.300 -0.046 0.000 2.540 166 Y HA 0.209 4.759 4.550 -0.001 0.000 0.257 166 Y C 1.073 176.881 175.900 -0.153 0.000 1.090 166 Y CA -0.518 57.560 58.100 -0.037 0.000 1.242 166 Y CB 0.721 39.221 38.460 0.066 0.000 1.325 166 Y HN -0.332 nan 8.280 nan 0.000 0.544 167 R N 0.615 120.908 120.500 -0.344 0.000 3.835 167 R HA -0.358 3.982 4.340 -0.000 0.000 0.455 167 R C 1.208 177.234 176.300 -0.458 0.000 0.241 167 R CA 1.847 57.380 56.100 -0.945 0.000 1.439 167 R CB -1.661 28.322 30.300 -0.528 0.000 0.987 167 R HN 0.659 nan 8.270 nan 0.000 0.570 168 N N 0.865 119.485 118.700 -0.133 0.000 2.520 168 N HA 0.058 4.798 4.740 -0.000 0.000 0.185 168 N C 0.709 176.300 175.510 0.135 0.000 1.068 168 N CA 1.114 54.260 53.050 0.159 0.000 0.911 168 N CB 0.024 38.587 38.487 0.127 0.000 0.961 168 N HN 0.600 nan 8.380 nan 0.000 0.446 169 A N 1.000 123.872 122.820 0.087 0.000 3.063 169 A HA 0.171 4.491 4.320 -0.000 0.000 0.263 169 A C 1.511 179.050 177.584 -0.076 0.000 1.736 169 A CA -0.576 51.489 52.037 0.046 0.000 1.408 169 A CB -0.649 18.408 19.000 0.094 0.000 1.108 169 A HN 0.369 nan 8.150 nan 0.000 0.621 170 R N 1.069 121.433 120.500 -0.226 0.000 2.103 170 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 170 R C -1.063 175.051 176.300 -0.309 0.000 1.142 170 R CA 2.211 57.962 56.100 -0.581 0.000 0.960 170 R CB -0.814 29.178 30.300 -0.513 0.000 0.858 170 R HN 0.449 nan 8.270 nan 0.000 0.439 171 P HA -0.064 nan 4.420 nan 0.000 0.218 171 P C 0.985 178.231 177.300 -0.089 0.000 1.149 171 P CA 1.690 64.728 63.100 -0.103 0.000 0.817 171 P CB -0.264 31.410 31.700 -0.043 0.000 0.785 172 G N -0.917 107.837 108.800 -0.077 0.000 2.402 172 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 172 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 172 G C 1.554 176.246 174.900 -0.348 0.000 1.162 172 G CA 0.568 45.647 45.100 -0.034 0.000 0.777 172 G HN 0.207 nan 8.290 nan 0.000 0.539 173 Y N 1.009 120.755 120.300 -0.923 0.000 2.114 173 Y HA -0.127 4.423 4.550 -0.000 0.000 0.282 173 Y C 2.493 178.151 175.900 -0.403 0.000 1.165 173 Y CA 1.101 58.579 58.100 -1.037 0.000 1.148 173 Y CB -0.366 37.619 38.460 -0.793 0.000 0.972 173 Y HN 0.060 nan 8.280 nan 0.000 0.504 174 L N 0.937 121.880 121.223 -0.465 0.000 2.042 174 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 174 L C 2.514 179.299 176.870 -0.141 0.000 1.076 174 L CA 2.400 56.992 54.840 -0.413 0.000 0.749 174 L CB -1.420 40.502 42.059 -0.229 0.000 0.893 174 L HN 0.484 nan 8.230 nan 0.000 0.432 175 E N -0.862 119.338 120.200 0.000 0.000 2.070 175 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 175 E C 2.087 178.693 176.600 0.010 0.000 1.004 175 E CA 1.405 57.869 56.400 0.107 0.000 0.805 175 E CB -0.050 29.666 29.700 0.027 0.000 0.744 175 E HN 0.554 nan 8.360 nan 0.000 0.451 176 H N -1.026 118.034 119.070 -0.017 0.000 2.462 176 H HA -0.095 4.461 4.556 -0.001 0.000 0.292 176 H C 1.996 177.251 175.328 -0.122 0.000 1.049 176 H CA 1.138 57.198 56.048 0.020 0.000 1.334 176 H CB -0.225 29.686 29.762 0.248 0.000 1.404 176 H HN 0.303 nan 8.280 nan 0.000 0.544 177 F N 0.806 120.562 119.950 -0.325 0.000 2.120 177 F HA -0.273 4.254 4.527 0.000 0.000 0.300 177 F C 1.805 177.323 175.800 -0.469 0.000 1.095 177 F CA 1.498 59.189 58.000 -0.515 0.000 1.249 177 F CB -0.635 37.854 39.000 -0.852 0.000 0.995 177 F HN 0.043 nan 8.300 nan 0.000 0.480 178 W N 0.206 121.375 121.300 -0.218 0.000 2.392 178 W HA -0.078 4.582 4.660 -0.001 0.000 0.279 178 W C 2.513 178.858 176.519 -0.290 0.000 1.225 178 W CA 1.004 58.195 57.345 -0.256 0.000 1.233 178 W CB -0.754 28.682 29.460 -0.040 0.000 1.122 178 W HN 0.107 nan 8.180 nan 0.000 0.561 179 A N -0.346 122.368 122.820 -0.176 0.000 2.168 179 A HA -0.001 4.318 4.320 -0.000 0.000 0.215 179 A C 1.761 179.137 177.584 -0.347 0.000 1.152 179 A CA 0.900 52.748 52.037 -0.315 0.000 0.716 179 A CB -0.499 18.072 19.000 -0.715 0.000 0.794 179 A HN 0.372 nan 8.150 nan 0.000 0.465 180 L N -0.632 120.344 121.223 -0.412 0.000 2.638 180 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 180 L C 0.026 176.595 176.870 -0.501 0.000 1.099 180 L CA -0.258 54.348 54.840 -0.391 0.000 0.883 180 L CB 0.419 42.275 42.059 -0.339 0.000 1.136 180 L HN 0.006 nan 8.230 nan 0.000 0.492 181 V N 2.022 121.529 119.914 -0.678 0.000 2.557 181 V HA -0.112 4.007 4.120 -0.000 0.000 0.301 181 V C 0.533 176.176 176.094 -0.751 0.000 1.026 181 V CA 0.204 61.956 62.300 -0.912 0.000 1.137 181 V CB 0.375 31.440 31.823 -1.263 0.000 0.917 181 V HN 0.296 nan 8.190 nan 0.000 0.484 182 N N 4.658 123.022 118.700 -0.559 0.000 2.719 182 N HA 0.134 4.874 4.740 -0.000 0.000 0.243 182 N C 0.515 175.897 175.510 -0.213 0.000 1.104 182 N CA -0.264 52.613 53.050 -0.287 0.000 0.981 182 N CB 0.097 38.496 38.487 -0.145 0.000 1.290 182 N HN 0.669 nan 8.380 nan 0.000 0.513 183 W N 1.403 122.703 121.300 0.001 0.000 2.421 183 W HA -0.031 4.628 4.660 -0.001 0.000 0.270 183 W C 1.687 178.219 176.519 0.023 0.000 1.233 183 W CA 0.065 57.414 57.345 0.007 0.000 1.226 183 W CB 0.250 29.691 29.460 -0.030 0.000 1.121 183 W HN 0.530 nan 8.180 nan 0.000 0.579 184 E N -0.396 119.931 120.200 0.211 0.000 2.110 184 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 184 E C 1.833 178.540 176.600 0.177 0.000 0.988 184 E CA 1.209 57.705 56.400 0.161 0.000 0.804 184 E CB -0.443 29.330 29.700 0.121 0.000 0.745 184 E HN 0.270 nan 8.360 nan 0.000 0.458 185 F N 0.965 120.915 119.950 0.000 0.000 2.163 185 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 185 F C 2.032 177.840 175.800 0.013 0.000 1.094 185 F CA 0.824 58.803 58.000 -0.034 0.000 1.290 185 F CB -0.317 38.603 39.000 -0.133 0.000 1.017 185 F HN -0.215 nan 8.300 nan 0.000 0.483 186 V N 0.754 120.667 119.914 -0.002 0.000 2.332 186 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 186 V C 2.781 178.900 176.094 0.043 0.000 1.055 186 V CA 1.889 64.200 62.300 0.019 0.000 1.038 186 V CB -1.783 30.196 31.823 0.259 0.000 0.651 186 V HN 0.461 nan 8.190 nan 0.000 0.450 187 A N -0.194 122.685 122.820 0.099 0.000 1.902 187 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 187 A C 2.356 179.955 177.584 0.025 0.000 1.181 187 A CA 2.196 54.276 52.037 0.071 0.000 0.623 187 A CB -0.507 18.544 19.000 0.084 0.000 0.818 187 A HN 0.552 nan 8.150 nan 0.000 0.443 188 K N -0.017 120.382 120.400 -0.002 0.000 2.057 188 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 188 K C 1.738 178.308 176.600 -0.051 0.000 1.049 188 K CA 1.812 58.092 56.287 -0.013 0.000 0.931 188 K CB -0.320 32.190 32.500 0.017 0.000 0.714 188 K HN 0.679 nan 8.250 nan 0.000 0.440 189 N N 0.364 118.974 118.700 -0.150 0.000 2.142 189 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 189 N C 1.706 177.228 175.510 0.020 0.000 1.023 189 N CA 0.858 53.858 53.050 -0.084 0.000 0.852 189 N CB -0.068 38.343 38.487 -0.127 0.000 0.998 189 N HN 0.077 nan 8.380 nan 0.000 0.424 190 L N 1.089 122.330 121.223 0.030 0.000 2.109 190 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 190 L C 2.071 178.965 176.870 0.040 0.000 1.086 190 L CA 1.194 56.066 54.840 0.052 0.000 0.760 190 L CB -0.574 41.522 42.059 0.061 0.000 0.910 190 L HN 0.071 nan 8.230 nan 0.000 0.437 191 A N -0.210 122.628 122.820 0.031 0.000 2.014 191 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 191 A C 1.638 179.242 177.584 0.033 0.000 1.163 191 A CA 0.751 52.806 52.037 0.030 0.000 0.652 191 A CB -1.049 17.968 19.000 0.028 0.000 0.808 191 A HN 0.519 nan 8.150 nan 0.000 0.449 192 A N 0.000 122.843 122.820 0.038 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.064 52.037 0.045 0.000 0.836 192 A CB 0.000 19.035 19.000 0.058 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486