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 1f99_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADSQGRFLS NTELQVVNGR YNRATSSLEA AKALTANADR DATA SEQUENCE LISGAANAVY SKFPYTTQMP GPNYSSTAIG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGGTGPMDDY LVAGLEEINR TFELSPSWYI EALKYIKNNH GLSGDVANEA DATA SEQUENCE NTYIDYAINT LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 K N 2.465 122.807 120.400 -0.097 0.000 2.312 2 K HA 0.558 4.878 4.320 -0.000 0.000 0.287 2 K C -0.163 176.393 176.600 -0.075 0.000 1.062 2 K CA 0.245 56.488 56.287 -0.074 0.000 0.934 2 K CB 1.025 33.486 32.500 -0.065 0.000 1.027 2 K HN 0.822 nan 8.250 nan 0.000 0.478 3 T N -0.367 114.150 114.554 -0.062 0.000 2.865 3 T HA 0.339 4.689 4.350 -0.000 0.000 0.294 3 T C -2.297 172.372 174.700 -0.051 0.000 1.119 3 T CA -1.971 60.095 62.100 -0.056 0.000 1.007 3 T CB 1.879 70.715 68.868 -0.053 0.000 1.225 3 T HN 0.069 nan 8.240 nan 0.000 0.515 4 P HA -0.022 nan 4.420 nan 0.000 0.216 4 P C 1.420 178.676 177.300 -0.073 0.000 1.150 4 P CA 0.675 63.738 63.100 -0.062 0.000 0.843 4 P CB -0.031 31.625 31.700 -0.074 0.000 0.787 5 L N -0.909 120.269 121.223 -0.075 0.000 2.072 5 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 5 L C 2.409 179.251 176.870 -0.048 0.000 1.079 5 L CA 2.240 57.039 54.840 -0.068 0.000 0.752 5 L CB -2.043 39.983 42.059 -0.055 0.000 0.906 5 L HN 0.075 nan 8.230 nan 0.000 0.436 6 T N -4.230 110.298 114.554 -0.044 0.000 2.995 6 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 6 T C 1.632 176.309 174.700 -0.039 0.000 1.091 6 T CA 0.786 62.862 62.100 -0.039 0.000 1.128 6 T CB -0.219 68.624 68.868 -0.041 0.000 0.891 6 T HN 0.334 nan 8.240 nan 0.000 0.492 7 E N 1.506 121.681 120.200 -0.041 0.000 2.047 7 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 7 E C 2.693 179.273 176.600 -0.034 0.000 0.987 7 E CA 0.923 57.301 56.400 -0.036 0.000 0.799 7 E CB -0.336 29.342 29.700 -0.037 0.000 0.752 7 E HN 0.644 nan 8.360 nan 0.000 0.449 8 A N 1.444 124.242 122.820 -0.037 0.000 1.883 8 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 8 A C 2.180 179.748 177.584 -0.026 0.000 1.186 8 A CA 1.297 53.315 52.037 -0.032 0.000 0.624 8 A CB -0.695 18.282 19.000 -0.039 0.000 0.822 8 A HN 0.153 nan 8.150 nan 0.000 0.444 9 I N -0.471 120.081 120.570 -0.030 0.000 2.286 9 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 9 I C 2.913 179.010 176.117 -0.033 0.000 1.115 9 I CA 0.997 62.279 61.300 -0.031 0.000 1.392 9 I CB -0.258 37.724 38.000 -0.031 0.000 1.065 9 I HN 0.368 nan 8.210 nan 0.000 0.418 10 A N 0.614 123.415 122.820 -0.032 0.000 1.897 10 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 10 A C 2.550 180.118 177.584 -0.026 0.000 1.181 10 A CA 1.538 53.557 52.037 -0.030 0.000 0.620 10 A CB -0.772 18.210 19.000 -0.029 0.000 0.821 10 A HN 0.395 nan 8.150 nan 0.000 0.443 11 A N 0.058 122.865 122.820 -0.023 0.000 1.883 11 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 11 A C 2.511 180.086 177.584 -0.016 0.000 1.186 11 A CA 2.249 54.275 52.037 -0.017 0.000 0.624 11 A CB -1.053 17.938 19.000 -0.015 0.000 0.822 11 A HN 1.043 nan 8.150 nan 0.000 0.444 12 A N -0.342 122.469 122.820 -0.017 0.000 1.898 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 12 A C 1.873 179.439 177.584 -0.031 0.000 1.181 12 A CA 2.140 54.168 52.037 -0.015 0.000 0.620 12 A CB -0.651 18.342 19.000 -0.012 0.000 0.819 12 A HN 0.520 nan 8.150 nan 0.000 0.442 13 D N -0.076 120.298 120.400 -0.042 0.000 2.144 13 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 13 D C 2.308 178.584 176.300 -0.040 0.000 0.978 13 D CA 1.776 55.743 54.000 -0.053 0.000 0.833 13 D CB -0.053 40.715 40.800 -0.054 0.000 0.961 13 D HN 0.478 nan 8.370 nan 0.000 0.470 14 S N -0.409 115.274 115.700 -0.029 0.000 2.368 14 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 14 S C 1.806 176.395 174.600 -0.019 0.000 1.030 14 S CA 0.826 59.013 58.200 -0.023 0.000 0.999 14 S CB -0.614 62.575 63.200 -0.018 0.000 0.844 14 S HN 0.364 nan 8.310 nan 0.000 0.459 15 Q N 0.960 120.751 119.800 -0.016 0.000 2.415 15 Q HA 0.291 4.631 4.340 -0.000 0.000 0.206 15 Q C 1.129 177.123 176.000 -0.010 0.000 0.946 15 Q CA 0.179 55.977 55.803 -0.009 0.000 0.951 15 Q CB -0.302 28.435 28.738 -0.001 0.000 1.026 15 Q HN 0.801 nan 8.270 nan 0.000 0.510 16 G N 2.354 111.139 108.800 -0.025 0.000 2.249 16 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.273 16 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.273 16 G C -0.065 174.812 174.900 -0.039 0.000 1.036 16 G CA 0.789 45.866 45.100 -0.038 0.000 0.824 16 G HN 0.456 nan 8.290 nan 0.000 0.504 17 R N -1.915 118.564 120.500 -0.034 0.000 2.912 17 R HA 0.811 5.151 4.340 -0.000 0.000 0.262 17 R C -0.261 176.022 176.300 -0.029 0.000 1.057 17 R CA -1.280 54.827 56.100 0.012 0.000 0.981 17 R CB 0.982 31.321 30.300 0.064 0.000 1.201 17 R HN -0.024 nan 8.270 nan 0.000 0.484 18 F N 0.741 120.689 119.950 -0.004 0.000 2.496 18 F HA 0.126 4.653 4.527 -0.000 0.000 0.344 18 F C 0.721 176.518 175.800 -0.005 0.000 1.155 18 F CA -0.323 57.675 58.000 -0.004 0.000 1.302 18 F CB 0.345 39.344 39.000 -0.002 0.000 1.159 18 F HN 0.224 nan 8.300 nan 0.000 0.595 19 L N 2.107 123.428 121.223 0.163 0.000 2.543 19 L HA 0.006 4.346 4.340 -0.000 0.000 0.285 19 L C 0.529 177.456 176.870 0.094 0.000 1.236 19 L CA 0.270 55.165 54.840 0.092 0.000 0.871 19 L CB -0.010 42.090 42.059 0.069 0.000 1.121 19 L HN 0.754 nan 8.230 nan 0.000 0.501 20 S N 1.855 117.588 115.700 0.055 0.000 2.767 20 S HA 0.313 4.783 4.470 -0.000 0.000 0.300 20 S C 0.893 175.508 174.600 0.025 0.000 1.123 20 S CA -0.547 57.677 58.200 0.041 0.000 0.992 20 S CB 0.707 63.925 63.200 0.031 0.000 1.138 20 S HN 0.625 nan 8.310 nan 0.000 0.550 21 N N -0.190 118.520 118.700 0.016 0.000 2.453 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 21 N C 0.965 176.478 175.510 0.006 0.000 1.041 21 N CA 1.157 54.213 53.050 0.011 0.000 0.900 21 N CB -0.206 38.285 38.487 0.007 0.000 0.961 21 N HN 0.685 nan 8.380 nan 0.000 0.443 22 T N 0.479 115.036 114.554 0.005 0.000 2.737 22 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 22 T C 1.477 176.173 174.700 -0.007 0.000 1.038 22 T CA 1.120 63.220 62.100 -0.000 0.000 1.144 22 T CB -0.162 68.707 68.868 0.001 0.000 0.866 22 T HN 0.302 nan 8.240 nan 0.000 0.434 23 E N 0.709 120.907 120.200 -0.004 0.000 2.107 23 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 23 E C 2.152 178.738 176.600 -0.023 0.000 0.982 23 E CA 0.528 56.920 56.400 -0.014 0.000 0.809 23 E CB -0.242 29.454 29.700 -0.005 0.000 0.756 23 E HN 0.382 nan 8.360 nan 0.000 0.459 24 L N 0.556 121.775 121.223 -0.007 0.000 2.131 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 24 L C 2.370 179.230 176.870 -0.017 0.000 1.092 24 L CA 1.186 56.022 54.840 -0.007 0.000 0.759 24 L CB -0.415 41.654 42.059 0.016 0.000 0.903 24 L HN 0.200 nan 8.230 nan 0.000 0.435 25 Q N -0.508 119.285 119.800 -0.013 0.000 2.079 25 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 25 Q C 2.404 178.383 176.000 -0.034 0.000 0.974 25 Q CA 1.263 57.058 55.803 -0.013 0.000 0.840 25 Q CB -0.113 28.621 28.738 -0.007 0.000 0.898 25 Q HN 0.315 nan 8.270 nan 0.000 0.430 26 V N 0.215 120.103 119.914 -0.044 0.000 2.231 26 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 26 V C 2.229 178.254 176.094 -0.115 0.000 1.054 26 V CA 1.755 64.017 62.300 -0.063 0.000 1.015 26 V CB -0.553 31.239 31.823 -0.053 0.000 0.638 26 V HN 0.210 nan 8.190 nan 0.000 0.444 27 V N 0.877 120.694 119.914 -0.161 0.000 2.332 27 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 27 V C 2.361 178.199 176.094 -0.428 0.000 1.055 27 V CA 2.407 64.505 62.300 -0.336 0.000 1.038 27 V CB -1.061 30.568 31.823 -0.323 0.000 0.651 27 V HN 0.751 nan 8.190 nan 0.000 0.450 28 N N 0.793 119.383 118.700 -0.182 0.000 2.149 28 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 28 N C 1.906 177.407 175.510 -0.014 0.000 1.019 28 N CA 1.730 54.768 53.050 -0.021 0.000 0.857 28 N CB -0.223 38.289 38.487 0.042 0.000 0.997 28 N HN 0.501 nan 8.380 nan 0.000 0.426 29 G N 1.235 110.007 108.800 -0.047 0.000 2.418 29 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.217 29 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.217 29 G C 1.767 176.654 174.900 -0.022 0.000 1.158 29 G CA 0.774 45.860 45.100 -0.023 0.000 0.771 29 G HN 0.318 nan 8.290 nan 0.000 0.545 30 R N 0.181 120.630 120.500 -0.085 0.000 2.073 30 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 30 R C 2.287 178.607 176.300 0.033 0.000 1.134 30 R CA 1.464 57.522 56.100 -0.071 0.000 0.952 30 R CB -1.207 28.991 30.300 -0.170 0.000 0.850 30 R HN 0.561 nan 8.270 nan 0.000 0.433 31 Y N -0.183 120.123 120.300 0.009 0.000 2.256 31 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 31 Y C 2.043 177.948 175.900 0.009 0.000 1.155 31 Y CA 0.970 59.075 58.100 0.008 0.000 1.203 31 Y CB -0.209 38.255 38.460 0.007 0.000 0.980 31 Y HN 0.256 nan 8.280 nan 0.000 0.530 32 N N -0.157 118.640 118.700 0.161 0.000 2.142 32 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 32 N C 1.787 177.339 175.510 0.069 0.000 1.023 32 N CA 0.838 53.943 53.050 0.093 0.000 0.852 32 N CB -0.056 38.469 38.487 0.063 0.000 0.998 32 N HN 0.079 nan 8.380 nan 0.000 0.424 33 R N -0.012 120.525 120.500 0.062 0.000 2.200 33 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 33 R C 1.824 178.161 176.300 0.062 0.000 1.033 33 R CA 0.606 56.737 56.100 0.052 0.000 1.000 33 R CB -0.170 30.156 30.300 0.042 0.000 0.906 33 R HN 0.202 nan 8.270 nan 0.000 0.462 34 A N 0.910 123.779 122.820 0.082 0.000 1.986 34 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 34 A C 2.160 179.781 177.584 0.060 0.000 1.171 34 A CA 2.327 54.414 52.037 0.082 0.000 0.640 34 A CB -0.800 18.271 19.000 0.118 0.000 0.811 34 A HN 0.486 nan 8.150 nan 0.000 0.451 35 T N -2.639 111.946 114.554 0.051 0.000 2.788 35 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 35 T C 2.010 176.729 174.700 0.031 0.000 1.044 35 T CA 1.675 63.796 62.100 0.034 0.000 1.139 35 T CB -0.610 68.274 68.868 0.027 0.000 0.867 35 T HN 0.314 nan 8.240 nan 0.000 0.454 36 S N 1.840 117.559 115.700 0.033 0.000 2.382 36 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 36 S C 2.506 177.126 174.600 0.034 0.000 1.027 36 S CA 1.334 59.551 58.200 0.028 0.000 0.991 36 S CB -0.508 62.709 63.200 0.028 0.000 0.823 36 S HN 0.668 nan 8.310 nan 0.000 0.469 37 S N 1.812 117.542 115.700 0.050 0.000 2.383 37 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 37 S C 1.777 176.402 174.600 0.041 0.000 1.026 37 S CA 0.809 59.046 58.200 0.061 0.000 0.981 37 S CB -0.349 62.899 63.200 0.081 0.000 0.818 37 S HN 0.378 nan 8.310 nan 0.000 0.472 38 L N 1.020 122.264 121.223 0.036 0.000 2.179 38 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 38 L C 2.707 179.589 176.870 0.021 0.000 1.096 38 L CA 1.011 55.868 54.840 0.029 0.000 0.779 38 L CB -0.510 41.566 42.059 0.029 0.000 0.922 38 L HN 0.235 nan 8.230 nan 0.000 0.443 39 E N 1.298 121.509 120.200 0.017 0.000 2.077 39 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 39 E C 2.144 178.745 176.600 0.002 0.000 0.989 39 E CA 1.709 58.115 56.400 0.010 0.000 0.800 39 E CB -0.120 29.585 29.700 0.009 0.000 0.746 39 E HN 0.327 nan 8.360 nan 0.000 0.452 40 A N 0.702 123.521 122.820 -0.002 0.000 1.933 40 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 40 A C 2.421 179.996 177.584 -0.015 0.000 1.175 40 A CA 2.083 54.105 52.037 -0.025 0.000 0.628 40 A CB -0.918 18.066 19.000 -0.026 0.000 0.814 40 A HN 0.388 nan 8.150 nan 0.000 0.444 41 A N -0.252 122.571 122.820 0.004 0.000 1.930 41 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 41 A C 2.104 179.695 177.584 0.012 0.000 1.175 41 A CA 1.621 53.664 52.037 0.010 0.000 0.627 41 A CB -0.329 18.684 19.000 0.021 0.000 0.815 41 A HN 0.545 nan 8.150 nan 0.000 0.443 42 K N -0.230 120.178 120.400 0.013 0.000 2.001 42 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 42 K C 2.378 178.986 176.600 0.013 0.000 1.048 42 K CA 1.144 57.440 56.287 0.015 0.000 0.932 42 K CB -0.375 32.134 32.500 0.014 0.000 0.715 42 K HN 0.398 nan 8.250 nan 0.000 0.437 43 A N 1.703 124.528 122.820 0.008 0.000 1.908 43 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 43 A C 2.157 179.752 177.584 0.018 0.000 1.181 43 A CA 1.351 53.395 52.037 0.011 0.000 0.627 43 A CB -0.714 18.288 19.000 0.003 0.000 0.818 43 A HN 0.175 nan 8.150 nan 0.000 0.445 44 L N -0.862 120.368 121.223 0.012 0.000 2.141 44 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 44 L C 2.697 179.583 176.870 0.028 0.000 1.094 44 L CA 1.657 56.512 54.840 0.026 0.000 0.763 44 L CB -0.764 41.306 42.059 0.019 0.000 0.908 44 L HN 0.367 nan 8.230 nan 0.000 0.437 45 T N -0.180 114.386 114.554 0.020 0.000 2.812 45 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 45 T C 2.028 176.743 174.700 0.024 0.000 1.042 45 T CA 1.145 63.257 62.100 0.020 0.000 1.140 45 T CB -0.139 68.742 68.868 0.021 0.000 0.870 45 T HN 0.417 nan 8.240 nan 0.000 0.445 46 A N 2.333 125.167 122.820 0.024 0.000 1.972 46 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 46 A C 1.879 179.480 177.584 0.029 0.000 1.169 46 A CA 1.158 53.210 52.037 0.025 0.000 0.635 46 A CB -0.307 18.706 19.000 0.023 0.000 0.810 46 A HN 0.444 nan 8.150 nan 0.000 0.446 47 N N -0.392 118.329 118.700 0.036 0.000 2.273 47 N HA 0.291 5.031 4.740 -0.000 0.000 0.231 47 N C 1.336 176.876 175.510 0.050 0.000 1.134 47 N CA 0.676 53.752 53.050 0.044 0.000 0.856 47 N CB 0.417 38.936 38.487 0.052 0.000 1.068 47 N HN 0.437 nan 8.380 nan 0.000 0.510 48 A N 1.417 124.262 122.820 0.041 0.000 1.892 48 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 48 A C 1.858 179.467 177.584 0.040 0.000 1.188 48 A CA 1.461 53.523 52.037 0.041 0.000 0.631 48 A CB -0.194 18.823 19.000 0.029 0.000 0.822 48 A HN 0.173 nan 8.150 nan 0.000 0.447 49 D N -1.295 119.124 120.400 0.032 0.000 2.149 49 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 49 D C 2.154 178.472 176.300 0.030 0.000 0.972 49 D CA 0.753 54.768 54.000 0.024 0.000 0.835 49 D CB -0.254 40.556 40.800 0.017 0.000 0.966 49 D HN 0.358 nan 8.370 nan 0.000 0.476 50 R N 1.087 121.613 120.500 0.045 0.000 2.070 50 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 50 R C 2.556 178.919 176.300 0.105 0.000 1.137 50 R CA 0.790 56.928 56.100 0.064 0.000 0.945 50 R CB -0.626 29.714 30.300 0.066 0.000 0.845 50 R HN 0.196 nan 8.270 nan 0.000 0.430 51 L N 0.387 121.683 121.223 0.123 0.000 2.046 51 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 51 L C 2.566 179.510 176.870 0.123 0.000 1.077 51 L CA 1.244 56.195 54.840 0.185 0.000 0.747 51 L CB -0.369 41.779 42.059 0.147 0.000 0.896 51 L HN 0.208 nan 8.230 nan 0.000 0.432 52 I N -0.970 119.632 120.570 0.054 0.000 2.202 52 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 52 I C 2.585 178.659 176.117 -0.071 0.000 1.091 52 I CA 1.207 62.508 61.300 0.001 0.000 1.368 52 I CB -0.222 37.779 38.000 0.001 0.000 1.058 52 I HN 0.141 nan 8.210 nan 0.000 0.410 53 S N 0.646 116.308 115.700 -0.063 0.000 2.368 53 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 53 S C 2.116 176.591 174.600 -0.207 0.000 1.029 53 S CA 1.283 59.419 58.200 -0.105 0.000 0.988 53 S CB -0.695 62.475 63.200 -0.051 0.000 0.838 53 S HN 0.632 nan 8.310 nan 0.000 0.462 54 G N 1.360 110.033 108.800 -0.212 0.000 2.418 54 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 54 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 54 G C 1.540 175.745 174.900 -1.159 0.000 1.158 54 G CA 0.859 45.645 45.100 -0.524 0.000 0.771 54 G HN 0.570 nan 8.290 nan 0.000 0.545 55 A N 1.042 123.378 122.820 -0.806 0.000 1.930 55 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 55 A C 2.772 180.053 177.584 -0.504 0.000 1.175 55 A CA 2.052 53.730 52.037 -0.598 0.000 0.627 55 A CB -0.648 18.285 19.000 -0.112 0.000 0.815 55 A HN 0.715 nan 8.150 nan 0.000 0.443 56 A N -0.058 122.478 122.820 -0.474 0.000 1.930 56 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 56 A C 1.927 178.940 177.584 -0.952 0.000 1.175 56 A CA 1.909 53.549 52.037 -0.662 0.000 0.627 56 A CB -0.609 18.089 19.000 -0.504 0.000 0.815 56 A HN 0.566 nan 8.150 nan 0.000 0.443 57 N N -0.198 118.133 118.700 -0.616 0.000 2.354 57 N HA 0.051 4.791 4.740 -0.000 0.000 0.179 57 N C 1.660 176.944 175.510 -0.376 0.000 1.021 57 N CA 1.153 53.949 53.050 -0.423 0.000 0.887 57 N CB -0.244 38.120 38.487 -0.205 0.000 0.974 57 N HN 0.357 nan 8.380 nan 0.000 0.437 58 A N -0.154 122.390 122.820 -0.459 0.000 1.908 58 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 58 A C 2.248 179.698 177.584 -0.223 0.000 1.181 58 A CA 1.526 53.383 52.037 -0.301 0.000 0.627 58 A CB -0.857 17.966 19.000 -0.295 0.000 0.818 58 A HN 0.146 nan 8.150 nan 0.000 0.445 59 V N -1.176 118.565 119.914 -0.289 0.000 2.343 59 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 59 V C 2.405 178.452 176.094 -0.079 0.000 1.051 59 V CA 1.841 64.055 62.300 -0.144 0.000 1.036 59 V CB -1.103 30.556 31.823 -0.273 0.000 0.654 59 V HN 0.651 nan 8.190 nan 0.000 0.451 60 Y N 0.634 120.846 120.300 -0.148 0.000 2.373 60 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 60 Y C 2.771 178.592 175.900 -0.131 0.000 1.129 60 Y CA 0.734 58.737 58.100 -0.161 0.000 1.226 60 Y CB -1.124 37.239 38.460 -0.162 0.000 1.000 60 Y HN 0.223 nan 8.280 nan 0.000 0.549 61 S N -0.456 115.238 115.700 -0.010 0.000 2.395 61 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 61 S C 2.020 176.559 174.600 -0.102 0.000 1.027 61 S CA 0.731 58.904 58.200 -0.045 0.000 0.965 61 S CB 0.023 63.186 63.200 -0.062 0.000 0.812 61 S HN 0.327 nan 8.310 nan 0.000 0.482 62 K N 0.257 120.541 120.400 -0.193 0.000 2.076 62 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 62 K C -0.550 175.734 176.600 -0.526 0.000 1.051 62 K CA 0.849 56.888 56.287 -0.414 0.000 0.949 62 K CB 0.047 32.170 32.500 -0.629 0.000 0.726 62 K HN 0.322 nan 8.250 nan 0.000 0.443 63 F N 1.651 121.591 119.950 -0.017 0.000 2.389 63 F HA 0.268 4.795 4.527 -0.000 0.000 0.327 63 F C -1.726 173.969 175.800 -0.174 0.000 1.204 63 F CA -2.344 55.629 58.000 -0.045 0.000 1.209 63 F CB 1.251 40.129 39.000 -0.202 0.000 1.460 63 F HN 0.008 nan 8.300 nan 0.000 0.537 64 P HA -0.239 nan 4.420 nan 0.000 0.222 64 P C 1.460 178.738 177.300 -0.036 0.000 1.147 64 P CA 1.420 64.519 63.100 -0.001 0.000 0.790 64 P CB -0.243 31.469 31.700 0.020 0.000 0.780 65 Y N 0.716 121.012 120.300 -0.006 0.000 2.403 65 Y HA -0.126 4.423 4.550 -0.000 0.000 0.291 65 Y C 2.130 177.919 175.900 -0.185 0.000 1.143 65 Y CA 1.516 59.565 58.100 -0.085 0.000 1.257 65 Y CB -2.443 35.991 38.460 -0.044 0.000 0.984 65 Y HN -0.032 nan 8.280 nan 0.000 0.550 66 T N -2.709 111.426 114.554 -0.699 0.000 3.035 66 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 66 T C 1.459 175.939 174.700 -0.366 0.000 1.109 66 T CA 1.239 62.996 62.100 -0.571 0.000 1.119 66 T CB -0.928 67.454 68.868 -0.811 0.000 0.900 66 T HN 0.627 nan 8.240 nan 0.000 0.503 67 T N -1.818 112.527 114.554 -0.348 0.000 3.022 67 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 67 T C 1.800 176.368 174.700 -0.220 0.000 1.060 67 T CA -0.147 61.745 62.100 -0.347 0.000 1.013 67 T CB 0.026 68.645 68.868 -0.415 0.000 0.982 67 T HN 0.437 nan 8.240 nan 0.000 0.508 68 Q N -0.130 119.561 119.800 -0.181 0.000 2.390 68 Q HA 0.421 4.761 4.340 -0.000 0.000 0.216 68 Q C 0.655 176.571 176.000 -0.140 0.000 0.916 68 Q CA -0.076 55.651 55.803 -0.127 0.000 0.911 68 Q CB 0.287 28.977 28.738 -0.080 0.000 1.035 68 Q HN 0.431 nan 8.270 nan 0.000 0.541 69 M N 3.491 122.955 119.600 -0.227 0.000 2.219 69 M HA 0.135 4.615 4.480 -0.000 0.000 0.353 69 M C -2.262 173.899 176.300 -0.231 0.000 1.304 69 M CA -1.896 53.223 55.300 -0.301 0.000 1.115 69 M CB 0.778 33.038 32.600 -0.567 0.000 1.664 69 M HN -0.125 nan 8.290 nan 0.000 0.459 70 P HA 0.514 nan 4.420 nan 0.000 0.277 70 P C -0.566 176.838 177.300 0.175 0.000 1.240 70 P CA 0.027 63.150 63.100 0.037 0.000 0.798 70 P CB 1.165 32.878 31.700 0.021 0.000 0.979 71 G N 2.612 111.529 108.800 0.196 0.000 2.334 71 G HA2 0.027 3.987 3.960 -0.000 0.000 0.566 71 G HA3 0.027 3.987 3.960 -0.000 0.000 0.566 71 G C -2.449 172.559 174.900 0.180 0.000 1.413 71 G CA -0.569 44.666 45.100 0.225 0.000 0.993 71 G HN 0.308 nan 8.290 nan 0.000 0.642 72 P HA -0.035 nan 4.420 nan 0.000 0.223 72 P C 0.953 178.274 177.300 0.035 0.000 1.151 72 P CA 1.330 64.474 63.100 0.074 0.000 0.787 72 P CB 0.049 31.799 31.700 0.083 0.000 0.788 73 N N -1.674 116.998 118.700 -0.046 0.000 2.235 73 N HA -0.008 4.732 4.740 -0.000 0.000 0.209 73 N C -0.195 175.099 175.510 -0.361 0.000 1.122 73 N CA -0.293 52.664 53.050 -0.156 0.000 0.845 73 N CB -0.262 38.131 38.487 -0.156 0.000 1.004 73 N HN 0.190 nan 8.380 nan 0.000 0.499 74 Y N -0.090 120.224 120.300 0.024 0.000 2.621 74 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 74 Y C 1.181 176.993 175.900 -0.146 0.000 1.074 74 Y CA -1.176 56.861 58.100 -0.105 0.000 1.149 74 Y CB 1.547 39.949 38.460 -0.096 0.000 1.302 74 Y HN -0.138 nan 8.280 nan 0.000 0.501 75 S N -0.179 115.478 115.700 -0.072 0.000 2.840 75 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 75 S C 1.117 175.588 174.600 -0.215 0.000 0.968 75 S CA 0.328 58.411 58.200 -0.195 0.000 1.026 75 S CB -0.579 62.370 63.200 -0.419 0.000 0.788 75 S HN 0.652 nan 8.310 nan 0.000 0.487 76 S N 1.102 116.742 115.700 -0.100 0.000 2.489 76 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 76 S C 1.196 175.748 174.600 -0.080 0.000 0.995 76 S CA 0.145 58.282 58.200 -0.104 0.000 0.934 76 S CB -0.359 62.808 63.200 -0.054 0.000 0.771 76 S HN 0.687 nan 8.310 nan 0.000 0.522 77 T N -1.570 112.950 114.554 -0.057 0.000 2.952 77 T HA 0.802 5.152 4.350 -0.000 0.000 0.286 77 T C 1.286 175.954 174.700 -0.054 0.000 1.024 77 T CA -0.399 61.676 62.100 -0.041 0.000 1.029 77 T CB 1.611 70.472 68.868 -0.012 0.000 1.094 77 T HN 0.019 nan 8.240 nan 0.000 0.515 78 A N 1.049 123.844 122.820 -0.042 0.000 1.908 78 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 78 A C 2.203 179.769 177.584 -0.030 0.000 1.181 78 A CA 1.433 53.447 52.037 -0.038 0.000 0.627 78 A CB -1.145 17.839 19.000 -0.027 0.000 0.818 78 A HN 0.880 nan 8.150 nan 0.000 0.445 79 I N -0.539 120.019 120.570 -0.021 0.000 2.113 79 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 79 I C 2.791 178.896 176.117 -0.019 0.000 1.070 79 I CA 1.252 62.542 61.300 -0.015 0.000 1.332 79 I CB -0.799 37.197 38.000 -0.007 0.000 1.044 79 I HN 0.414 nan 8.210 nan 0.000 0.402 80 G N 0.922 109.709 108.800 -0.021 0.000 2.513 80 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 80 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 80 G C 1.702 176.584 174.900 -0.029 0.000 1.160 80 G CA 0.886 45.972 45.100 -0.024 0.000 0.767 80 G HN 0.342 nan 8.290 nan 0.000 0.571 81 K N 0.601 120.973 120.400 -0.046 0.000 2.147 81 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 81 K C 2.913 179.521 176.600 0.013 0.000 1.049 81 K CA 0.945 57.225 56.287 -0.011 0.000 0.936 81 K CB -0.187 32.285 32.500 -0.047 0.000 0.722 81 K HN 0.308 nan 8.250 nan 0.000 0.446 82 A N 1.827 124.640 122.820 -0.011 0.000 1.897 82 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 82 A C 1.905 179.468 177.584 -0.034 0.000 1.181 82 A CA 1.283 53.308 52.037 -0.019 0.000 0.620 82 A CB -0.182 18.805 19.000 -0.021 0.000 0.821 82 A HN 0.155 nan 8.150 nan 0.000 0.443 83 K N -0.894 119.488 120.400 -0.030 0.000 2.057 83 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 83 K C 2.158 178.741 176.600 -0.028 0.000 1.050 83 K CA 1.270 57.533 56.287 -0.039 0.000 0.935 83 K CB -0.532 31.953 32.500 -0.025 0.000 0.715 83 K HN 0.581 nan 8.250 nan 0.000 0.439 84 C N 0.931 120.231 119.300 0.001 0.000 2.413 84 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 84 C C 2.831 177.806 174.990 -0.025 0.000 1.248 84 C CA 1.316 60.339 59.018 0.008 0.000 1.742 84 C CB -0.846 26.909 27.740 0.026 0.000 2.017 84 C HN 0.526 nan 8.230 nan 0.000 0.481 85 A N 0.596 123.395 122.820 -0.035 0.000 1.969 85 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 85 A C 2.446 179.971 177.584 -0.099 0.000 1.169 85 A CA 1.494 53.493 52.037 -0.063 0.000 0.635 85 A CB -0.760 18.212 19.000 -0.046 0.000 0.810 85 A HN 0.702 nan 8.150 nan 0.000 0.445 86 R N 0.252 120.662 120.500 -0.151 0.000 2.081 86 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 86 R C 1.096 177.060 176.300 -0.560 0.000 1.131 86 R CA 2.097 57.998 56.100 -0.333 0.000 0.960 86 R CB -0.657 29.459 30.300 -0.307 0.000 0.856 86 R HN 0.419 nan 8.270 nan 0.000 0.436 87 D N 0.611 120.843 120.400 -0.280 0.000 2.144 87 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 87 D C 2.017 178.461 176.300 0.240 0.000 0.984 87 D CA 1.202 55.193 54.000 -0.016 0.000 0.834 87 D CB -0.202 40.806 40.800 0.345 0.000 0.955 87 D HN 0.327 nan 8.370 nan 0.000 0.465 88 I N 0.677 121.346 120.570 0.165 0.000 2.315 88 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 88 I C 2.475 178.697 176.117 0.175 0.000 1.117 88 I CA 1.148 62.567 61.300 0.198 0.000 1.404 88 I CB -0.353 37.669 38.000 0.038 0.000 1.071 88 I HN 0.016 nan 8.210 nan 0.000 0.419 89 G N 0.149 108.973 108.800 0.040 0.000 2.432 89 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 89 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 89 G C 1.435 176.425 174.900 0.151 0.000 1.135 89 G CA 0.557 45.683 45.100 0.044 0.000 0.767 89 G HN 0.223 nan 8.290 nan 0.000 0.550 90 Y N -0.007 120.339 120.300 0.077 0.000 2.145 90 Y HA -0.050 4.500 4.550 -0.000 0.000 0.286 90 Y C 2.623 178.512 175.900 -0.019 0.000 1.145 90 Y CA 0.226 58.325 58.100 -0.002 0.000 1.148 90 Y CB -1.263 37.178 38.460 -0.032 0.000 0.981 90 Y HN 0.267 nan 8.280 nan 0.000 0.507 91 Y N -0.779 119.641 120.300 0.200 0.000 2.165 91 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 91 Y C 2.495 178.451 175.900 0.092 0.000 1.155 91 Y CA 1.442 59.625 58.100 0.140 0.000 1.164 91 Y CB -0.866 37.688 38.460 0.156 0.000 0.978 91 Y HN 0.094 nan 8.280 nan 0.000 0.513 92 L N 0.301 121.659 121.223 0.225 0.000 2.056 92 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 92 L C 2.471 179.343 176.870 0.002 0.000 1.078 92 L CA 1.708 56.619 54.840 0.119 0.000 0.749 92 L CB -0.602 41.519 42.059 0.102 0.000 0.901 92 L HN 0.075 nan 8.230 nan 0.000 0.433 93 R N -1.445 119.020 120.500 -0.058 0.000 2.075 93 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 93 R C 2.120 178.103 176.300 -0.527 0.000 1.126 93 R CA 1.520 57.443 56.100 -0.294 0.000 0.963 93 R CB -0.103 30.043 30.300 -0.256 0.000 0.858 93 R HN 0.276 nan 8.270 nan 0.000 0.435 94 M N 0.031 119.467 119.600 -0.272 0.000 2.159 94 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 94 M C 2.227 178.486 176.300 -0.070 0.000 1.063 94 M CA 1.151 56.375 55.300 -0.126 0.000 1.110 94 M CB -0.657 31.941 32.600 -0.003 0.000 1.374 94 M HN 0.063 nan 8.290 nan 0.000 0.411 95 V N 0.749 120.643 119.914 -0.033 0.000 2.343 95 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 95 V C 2.688 178.732 176.094 -0.083 0.000 1.051 95 V CA 2.337 64.632 62.300 -0.009 0.000 1.036 95 V CB -1.434 30.446 31.823 0.094 0.000 0.654 95 V HN 0.624 nan 8.190 nan 0.000 0.451 96 T N -2.335 112.160 114.554 -0.098 0.000 2.788 96 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 96 T C 1.884 176.594 174.700 0.017 0.000 1.044 96 T CA 1.582 63.647 62.100 -0.058 0.000 1.139 96 T CB -0.547 68.282 68.868 -0.065 0.000 0.867 96 T HN 0.380 nan 8.240 nan 0.000 0.454 97 Y N 1.290 121.558 120.300 -0.052 0.000 2.165 97 Y HA -0.014 4.536 4.550 -0.000 0.000 0.286 97 Y C 3.220 179.029 175.900 -0.153 0.000 1.155 97 Y CA -0.550 57.515 58.100 -0.058 0.000 1.164 97 Y CB -1.475 36.989 38.460 0.007 0.000 0.978 97 Y HN 0.358 nan 8.280 nan 0.000 0.513 98 C N -0.779 118.447 119.300 -0.123 0.000 2.440 98 C HA -0.124 4.336 4.460 -0.000 0.000 0.278 98 C C 2.759 177.403 174.990 -0.577 0.000 1.295 98 C CA 0.218 58.956 59.018 -0.467 0.000 1.738 98 C CB -1.292 25.902 27.740 -0.910 0.000 1.987 98 C HN 0.400 nan 8.230 nan 0.000 0.492 99 L N 1.301 122.288 121.223 -0.393 0.000 2.056 99 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 99 L C 2.799 179.634 176.870 -0.059 0.000 1.078 99 L CA 2.049 56.787 54.840 -0.169 0.000 0.749 99 L CB -1.549 40.491 42.059 -0.032 0.000 0.901 99 L HN 0.423 nan 8.230 nan 0.000 0.433 100 V N -1.771 118.128 119.914 -0.024 0.000 2.719 100 V HA -0.057 4.063 4.120 -0.000 0.000 0.252 100 V C 2.151 178.244 176.094 -0.002 0.000 1.065 100 V CA 1.325 63.632 62.300 0.011 0.000 1.086 100 V CB -0.538 31.308 31.823 0.039 0.000 0.700 100 V HN 0.227 nan 8.190 nan 0.000 0.467 101 V N -1.440 118.454 119.914 -0.033 0.000 3.608 101 V HA 0.573 4.693 4.120 -0.000 0.000 0.269 101 V C 1.761 177.837 176.094 -0.030 0.000 1.245 101 V CA 0.785 63.065 62.300 -0.033 0.000 1.138 101 V CB -0.878 30.912 31.823 -0.055 0.000 0.841 101 V HN 1.423 nan 8.190 nan 0.000 0.451 102 G N -0.633 108.148 108.800 -0.033 0.000 2.198 102 G HA2 0.146 4.106 3.960 -0.000 0.000 0.257 102 G HA3 0.146 4.106 3.960 -0.000 0.000 0.257 102 G C 0.406 175.338 174.900 0.053 0.000 1.042 102 G CA 0.279 45.400 45.100 0.036 0.000 0.791 102 G HN 1.800 nan 8.290 nan 0.000 0.502 103 G N -2.277 106.523 108.800 -0.000 0.000 2.646 103 G HA2 0.722 4.682 3.960 -0.000 0.000 0.291 103 G HA3 0.722 4.682 3.960 -0.000 0.000 0.291 103 G C 0.553 175.417 174.900 -0.060 0.000 1.445 103 G CA 0.660 45.764 45.100 0.007 0.000 0.814 103 G HN 1.194 nan 8.290 nan 0.000 0.495 104 T N -1.656 112.849 114.554 -0.082 0.000 3.148 104 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 104 T C 2.309 176.925 174.700 -0.141 0.000 1.134 104 T CA 1.354 63.343 62.100 -0.184 0.000 1.051 104 T CB 0.019 68.587 68.868 -0.501 0.000 0.959 104 T HN 1.118 nan 8.240 nan 0.000 0.525 105 G N 3.477 112.199 108.800 -0.129 0.000 2.766 105 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 105 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 105 G C -0.124 174.647 174.900 -0.215 0.000 1.225 105 G CA 1.280 46.291 45.100 -0.148 0.000 0.784 105 G HN 0.522 nan 8.290 nan 0.000 0.631 106 P HA -0.160 nan 4.420 nan 0.000 0.215 106 P C 2.087 179.293 177.300 -0.157 0.000 1.153 106 P CA 1.705 64.625 63.100 -0.300 0.000 0.853 106 P CB -0.185 31.520 31.700 0.008 0.000 0.788 107 M N -0.351 119.231 119.600 -0.031 0.000 2.132 107 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 107 M C 1.478 177.792 176.300 0.025 0.000 1.065 107 M CA 1.908 57.233 55.300 0.041 0.000 1.122 107 M CB -0.443 32.228 32.600 0.118 0.000 1.365 107 M HN -0.208 nan 8.290 nan 0.000 0.411 108 D N 0.305 120.712 120.400 0.012 0.000 2.144 108 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 108 D C 1.584 177.850 176.300 -0.057 0.000 0.984 108 D CA 1.290 55.300 54.000 0.017 0.000 0.834 108 D CB -0.458 40.355 40.800 0.021 0.000 0.955 108 D HN 0.430 nan 8.370 nan 0.000 0.465 109 D N -0.835 119.459 120.400 -0.176 0.000 2.149 109 D HA -0.112 4.528 4.640 -0.000 0.000 0.206 109 D C 1.736 177.969 176.300 -0.111 0.000 0.967 109 D CA 0.793 54.650 54.000 -0.238 0.000 0.848 109 D CB 0.045 40.549 40.800 -0.493 0.000 0.998 109 D HN 0.150 nan 8.370 nan 0.000 0.474 110 Y N -0.024 120.254 120.300 -0.037 0.000 2.397 110 Y HA 0.230 4.780 4.550 -0.000 0.000 0.292 110 Y C 2.159 177.998 175.900 -0.102 0.000 1.115 110 Y CA 0.274 58.334 58.100 -0.066 0.000 1.208 110 Y CB -0.298 38.133 38.460 -0.049 0.000 1.046 110 Y HN 0.001 nan 8.280 nan 0.000 0.552 111 L N -1.996 119.249 121.223 0.037 0.000 2.515 111 L HA 0.101 4.441 4.340 -0.000 0.000 0.202 111 L C 1.803 178.640 176.870 -0.056 0.000 1.056 111 L CA 0.373 55.171 54.840 -0.070 0.000 0.847 111 L CB -0.140 41.810 42.059 -0.183 0.000 1.131 111 L HN -0.157 nan 8.230 nan 0.000 0.484 112 V N 1.026 120.929 119.914 -0.018 0.000 2.379 112 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 112 V C 1.406 177.498 176.094 -0.003 0.000 1.044 112 V CA 0.924 63.222 62.300 -0.003 0.000 1.036 112 V CB -0.949 30.899 31.823 0.041 0.000 0.664 112 V HN 0.404 nan 8.190 nan 0.000 0.453 113 A N 0.391 123.211 122.820 -0.000 0.000 2.505 113 A HA 0.450 4.770 4.320 -0.000 0.000 0.271 113 A C 1.440 179.025 177.584 0.002 0.000 1.112 113 A CA 0.804 52.842 52.037 0.001 0.000 0.781 113 A CB -0.837 18.162 19.000 -0.001 0.000 1.059 113 A HN 1.265 nan 8.150 nan 0.000 0.508 114 G N 1.448 110.250 108.800 0.003 0.000 2.213 114 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 114 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 114 G C 0.832 175.738 174.900 0.011 0.000 0.992 114 G CA 0.469 45.575 45.100 0.010 0.000 0.632 114 G HN 1.168 nan 8.290 nan 0.000 0.511 115 L N 1.375 122.597 121.223 -0.002 0.000 2.012 115 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 115 L C 2.538 179.407 176.870 -0.002 0.000 1.073 115 L CA 3.129 57.963 54.840 -0.009 0.000 0.748 115 L CB -0.590 41.454 42.059 -0.025 0.000 0.891 115 L HN 0.529 nan 8.230 nan 0.000 0.431 116 E N -0.793 119.404 120.200 -0.006 0.000 2.118 116 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 116 E C 2.004 178.606 176.600 0.004 0.000 0.992 116 E CA 1.530 57.926 56.400 -0.008 0.000 0.804 116 E CB -0.082 29.611 29.700 -0.011 0.000 0.741 116 E HN 0.611 nan 8.360 nan 0.000 0.458 117 E N 0.450 120.658 120.200 0.013 0.000 2.028 117 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 117 E C 2.219 178.852 176.600 0.054 0.000 0.988 117 E CA 1.290 57.702 56.400 0.021 0.000 0.799 117 E CB -0.184 29.529 29.700 0.022 0.000 0.755 117 E HN 0.372 nan 8.360 nan 0.000 0.447 118 I N -0.846 119.779 120.570 0.092 0.000 2.394 118 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 118 I C 1.569 177.815 176.117 0.215 0.000 1.136 118 I CA 1.560 62.982 61.300 0.205 0.000 1.425 118 I CB -0.345 37.761 38.000 0.177 0.000 1.079 118 I HN -0.014 nan 8.210 nan 0.000 0.425 119 N N 0.618 119.376 118.700 0.098 0.000 2.270 119 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 119 N C 2.043 177.579 175.510 0.043 0.000 1.016 119 N CA 0.543 53.633 53.050 0.067 0.000 0.870 119 N CB -0.091 38.392 38.487 -0.007 0.000 0.979 119 N HN 0.371 nan 8.380 nan 0.000 0.431 120 R N 0.644 121.155 120.500 0.017 0.000 2.075 120 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 120 R C 1.719 178.002 176.300 -0.027 0.000 1.114 120 R CA 1.215 57.307 56.100 -0.014 0.000 0.972 120 R CB -0.148 30.139 30.300 -0.022 0.000 0.869 120 R HN 0.154 nan 8.270 nan 0.000 0.437 121 T N 0.318 114.849 114.554 -0.038 0.000 2.684 121 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 121 T C 1.042 175.574 174.700 -0.279 0.000 1.036 121 T CA 1.387 63.377 62.100 -0.184 0.000 1.148 121 T CB -0.196 68.535 68.868 -0.227 0.000 0.863 121 T HN 0.156 nan 8.240 nan 0.000 0.436 122 F N 1.123 121.074 119.950 0.001 0.000 2.660 122 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 122 F C 0.852 176.650 175.800 -0.005 0.000 1.103 122 F CA -0.416 57.588 58.000 0.007 0.000 1.340 122 F CB -0.499 38.517 39.000 0.028 0.000 1.048 122 F HN 0.131 nan 8.300 nan 0.000 0.551 123 E N 0.261 120.511 120.200 0.083 0.000 2.440 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.246 123 E C -0.659 175.927 176.600 -0.022 0.000 1.165 123 E CA -0.111 56.299 56.400 0.018 0.000 0.726 123 E CB -1.228 28.485 29.700 0.020 0.000 1.271 123 E HN 0.088 nan 8.360 nan 0.000 0.397 124 L N 0.665 121.892 121.223 0.006 0.000 2.305 124 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 124 L C 0.767 177.409 176.870 -0.380 0.000 1.085 124 L CA 0.218 55.018 54.840 -0.067 0.000 0.813 124 L CB 1.551 43.747 42.059 0.228 0.000 1.157 124 L HN 0.031 nan 8.230 nan 0.000 0.436 125 S N 4.632 119.653 115.700 -1.131 0.000 2.489 125 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 125 S C -1.554 172.764 174.600 -0.470 0.000 1.230 125 S CA -1.184 56.426 58.200 -0.984 0.000 1.053 125 S CB 0.975 63.174 63.200 -1.668 0.000 0.955 125 S HN 0.460 nan 8.310 nan 0.000 0.488 126 P HA -0.084 nan 4.420 nan 0.000 0.217 126 P C 1.311 178.614 177.300 0.005 0.000 1.148 126 P CA 1.080 64.170 63.100 -0.016 0.000 0.828 126 P CB 0.064 31.736 31.700 -0.048 0.000 0.783 127 S N -1.776 113.844 115.700 -0.134 0.000 2.399 127 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 127 S C 1.529 176.175 174.600 0.077 0.000 1.022 127 S CA 0.965 59.149 58.200 -0.027 0.000 0.983 127 S CB -1.015 62.144 63.200 -0.069 0.000 0.803 127 S HN 0.226 nan 8.310 nan 0.000 0.480 128 W N 1.110 122.271 121.300 -0.231 0.000 2.355 128 W HA -0.029 4.631 4.660 0.000 0.000 0.309 128 W C 1.988 178.361 176.519 -0.244 0.000 1.206 128 W CA 0.245 57.392 57.345 -0.330 0.000 1.284 128 W CB -1.608 27.535 29.460 -0.529 0.000 1.145 128 W HN 0.414 nan 8.180 nan 0.000 0.502 129 Y N -0.388 119.965 120.300 0.088 0.000 2.373 129 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 129 Y C 2.423 178.258 175.900 -0.109 0.000 1.129 129 Y CA 0.848 58.886 58.100 -0.103 0.000 1.226 129 Y CB -0.991 37.300 38.460 -0.281 0.000 1.000 129 Y HN -0.167 nan 8.280 nan 0.000 0.549 130 I N -0.311 120.329 120.570 0.117 0.000 2.286 130 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 130 I C 2.336 178.515 176.117 0.104 0.000 1.115 130 I CA 1.121 62.475 61.300 0.090 0.000 1.392 130 I CB -0.182 37.878 38.000 0.100 0.000 1.065 130 I HN 0.186 nan 8.210 nan 0.000 0.418 131 E N 0.969 121.262 120.200 0.155 0.000 2.051 131 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 131 E C 2.322 178.971 176.600 0.082 0.000 0.991 131 E CA 1.507 57.992 56.400 0.141 0.000 0.799 131 E CB -0.258 29.575 29.700 0.222 0.000 0.748 131 E HN 0.476 nan 8.360 nan 0.000 0.449 132 A N 1.125 123.963 122.820 0.030 0.000 1.865 132 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 132 A C 2.189 179.816 177.584 0.072 0.000 1.191 132 A CA 1.419 53.454 52.037 -0.002 0.000 0.623 132 A CB -0.655 18.302 19.000 -0.071 0.000 0.826 132 A HN 0.191 nan 8.150 nan 0.000 0.444 133 L N -0.083 121.168 121.223 0.046 0.000 2.042 133 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 133 L C 2.403 179.327 176.870 0.090 0.000 1.076 133 L CA 1.763 56.649 54.840 0.076 0.000 0.749 133 L CB -0.937 41.154 42.059 0.055 0.000 0.893 133 L HN 0.276 nan 8.230 nan 0.000 0.432 134 K N -1.345 119.104 120.400 0.081 0.000 2.097 134 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 134 K C 2.201 178.827 176.600 0.043 0.000 1.049 134 K CA 1.266 57.587 56.287 0.057 0.000 0.933 134 K CB -0.634 31.900 32.500 0.057 0.000 0.717 134 K HN 0.341 nan 8.250 nan 0.000 0.442 135 Y N 2.028 122.312 120.300 -0.026 0.000 2.145 135 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 135 Y C 2.147 178.019 175.900 -0.047 0.000 1.145 135 Y CA 1.761 59.834 58.100 -0.044 0.000 1.148 135 Y CB -0.290 38.139 38.460 -0.052 0.000 0.981 135 Y HN 0.065 nan 8.280 nan 0.000 0.507 136 I N -0.253 120.386 120.570 0.115 0.000 2.614 136 I HA -0.146 4.024 4.170 -0.000 0.000 0.258 136 I C 1.978 178.040 176.117 -0.093 0.000 1.189 136 I CA 1.474 62.798 61.300 0.040 0.000 1.462 136 I CB -0.424 37.677 38.000 0.168 0.000 1.092 136 I HN 0.042 nan 8.210 nan 0.000 0.442 137 K N 0.860 121.200 120.400 -0.099 0.000 2.025 137 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 137 K C 1.854 178.122 176.600 -0.553 0.000 1.049 137 K CA 1.637 57.791 56.287 -0.221 0.000 0.933 137 K CB -0.283 32.182 32.500 -0.059 0.000 0.714 137 K HN 0.353 nan 8.250 nan 0.000 0.438 138 N N 1.375 119.855 118.700 -0.368 0.000 2.309 138 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 138 N C 0.357 175.614 175.510 -0.422 0.000 1.018 138 N CA 1.044 53.883 53.050 -0.352 0.000 0.876 138 N CB -0.101 38.221 38.487 -0.274 0.000 0.972 138 N HN 0.430 nan 8.380 nan 0.000 0.434 139 N N -0.770 117.621 118.700 -0.514 0.000 2.536 139 N HA 0.013 4.753 4.740 -0.000 0.000 0.286 139 N C 0.302 175.684 175.510 -0.214 0.000 1.577 139 N CA -0.231 52.594 53.050 -0.375 0.000 0.883 139 N CB -0.375 37.861 38.487 -0.419 0.000 1.390 139 N HN 0.451 nan 8.380 nan 0.000 0.491 140 H N -0.920 118.093 119.070 -0.094 0.000 2.529 140 H HA 0.179 4.735 4.556 -0.000 0.000 0.277 140 H C 1.356 176.667 175.328 -0.027 0.000 0.999 140 H CA 0.771 56.795 56.048 -0.040 0.000 1.256 140 H CB 0.123 29.880 29.762 -0.009 0.000 1.402 140 H HN 0.347 nan 8.280 nan 0.000 0.566 141 G N 1.103 110.005 108.800 0.170 0.000 2.179 141 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 141 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 141 G C 0.036 175.025 174.900 0.149 0.000 0.977 141 G CA 0.233 45.402 45.100 0.115 0.000 0.641 141 G HN 0.188 nan 8.290 nan 0.000 0.533 142 L N 1.441 122.820 121.223 0.261 0.000 2.464 142 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 142 L C 1.126 178.057 176.870 0.100 0.000 1.199 142 L CA 0.253 55.146 54.840 0.089 0.000 0.818 142 L CB 1.149 43.140 42.059 -0.114 0.000 1.102 142 L HN 0.728 nan 8.230 nan 0.000 0.473 143 S N -0.830 114.898 115.700 0.047 0.000 2.661 143 S HA 0.903 5.373 4.470 -0.000 0.000 0.285 143 S C 0.091 174.707 174.600 0.025 0.000 1.138 143 S CA -0.246 57.979 58.200 0.043 0.000 0.855 143 S CB 1.463 64.683 63.200 0.033 0.000 1.136 143 S HN 1.308 nan 8.310 nan 0.000 0.484 144 G N 1.296 110.110 108.800 0.024 0.000 2.566 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 144 G C 0.019 174.927 174.900 0.014 0.000 1.225 144 G CA 0.614 45.724 45.100 0.016 0.000 0.966 144 G HN 0.807 nan 8.290 nan 0.000 0.560 145 D N 0.038 120.444 120.400 0.010 0.000 2.363 145 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 145 D C 2.551 178.854 176.300 0.005 0.000 0.994 145 D CA 0.955 54.960 54.000 0.008 0.000 0.890 145 D CB 0.184 40.990 40.800 0.009 0.000 0.906 145 D HN 0.210 nan 8.370 nan 0.000 0.530 146 V N 1.324 121.238 119.914 0.000 0.000 2.323 146 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 146 V C 2.620 178.687 176.094 -0.044 0.000 1.041 146 V CA 1.669 63.961 62.300 -0.014 0.000 1.025 146 V CB -0.563 31.250 31.823 -0.016 0.000 0.656 146 V HN 0.152 nan 8.190 nan 0.000 0.451 147 A N 0.098 122.898 122.820 -0.034 0.000 1.908 147 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 147 A C 2.153 179.741 177.584 0.007 0.000 1.181 147 A CA 2.317 54.339 52.037 -0.025 0.000 0.627 147 A CB -0.983 18.066 19.000 0.082 0.000 0.818 147 A HN 0.668 nan 8.150 nan 0.000 0.445 148 N N -0.981 117.725 118.700 0.011 0.000 2.069 148 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 148 N C 1.732 177.234 175.510 -0.013 0.000 1.031 148 N CA 1.301 54.354 53.050 0.005 0.000 0.852 148 N CB -0.118 38.369 38.487 0.000 0.000 1.018 148 N HN 0.407 nan 8.380 nan 0.000 0.423 149 E N 0.760 120.958 120.200 -0.003 0.000 2.038 149 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 149 E C 1.929 178.572 176.600 0.072 0.000 1.000 149 E CA 1.231 57.645 56.400 0.024 0.000 0.803 149 E CB -0.484 29.259 29.700 0.071 0.000 0.750 149 E HN 0.492 nan 8.360 nan 0.000 0.448 150 A N 1.617 124.466 122.820 0.048 0.000 1.930 150 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 150 A C 1.891 179.547 177.584 0.120 0.000 1.175 150 A CA 1.446 53.531 52.037 0.080 0.000 0.627 150 A CB -0.418 18.507 19.000 -0.124 0.000 0.815 150 A HN 0.153 nan 8.150 nan 0.000 0.443 151 N N -0.198 118.555 118.700 0.088 0.000 2.309 151 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 151 N C 1.622 177.163 175.510 0.052 0.000 1.018 151 N CA 1.707 54.827 53.050 0.117 0.000 0.876 151 N CB -0.713 37.840 38.487 0.111 0.000 0.972 151 N HN 0.480 nan 8.380 nan 0.000 0.434 152 T N 0.252 114.772 114.554 -0.057 0.000 2.746 152 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 152 T C 1.448 176.027 174.700 -0.201 0.000 1.039 152 T CA 1.097 63.085 62.100 -0.187 0.000 1.142 152 T CB -0.307 68.342 68.868 -0.365 0.000 0.866 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 Y N 0.500 120.854 120.300 0.090 0.000 2.395 153 Y HA 0.137 4.687 4.550 -0.000 0.000 0.293 153 Y C 2.257 178.274 175.900 0.196 0.000 1.123 153 Y CA -0.230 57.947 58.100 0.127 0.000 1.227 153 Y CB -0.336 38.168 38.460 0.074 0.000 1.012 153 Y HN 0.152 nan 8.280 nan 0.000 0.552 154 I N 0.044 120.783 120.570 0.281 0.000 2.233 154 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 154 I C 1.657 177.894 176.117 0.201 0.000 1.093 154 I CA 1.368 62.813 61.300 0.241 0.000 1.380 154 I CB -1.003 37.119 38.000 0.203 0.000 1.067 154 I HN 0.213 nan 8.210 nan 0.000 0.413 155 D N -0.054 120.439 120.400 0.156 0.000 2.182 155 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 155 D C 2.045 178.430 176.300 0.143 0.000 0.986 155 D CA 1.071 55.142 54.000 0.119 0.000 0.847 155 D CB -0.318 40.530 40.800 0.081 0.000 0.942 155 D HN 0.364 nan 8.370 nan 0.000 0.467 156 Y N 1.704 122.048 120.300 0.073 0.000 2.145 156 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 156 Y C 2.294 178.262 175.900 0.112 0.000 1.145 156 Y CA 1.752 59.902 58.100 0.084 0.000 1.148 156 Y CB -0.401 38.127 38.460 0.113 0.000 0.981 156 Y HN -0.048 nan 8.280 nan 0.000 0.507 157 A N 0.464 123.391 122.820 0.178 0.000 1.908 157 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 157 A C 2.310 179.927 177.584 0.055 0.000 1.181 157 A CA 2.069 54.192 52.037 0.144 0.000 0.627 157 A CB -1.190 18.007 19.000 0.328 0.000 0.818 157 A HN 0.590 nan 8.150 nan 0.000 0.445 158 I N 0.003 120.608 120.570 0.058 0.000 2.286 158 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 158 I C 2.083 178.193 176.117 -0.013 0.000 1.115 158 I CA 1.133 62.452 61.300 0.032 0.000 1.392 158 I CB -0.417 37.612 38.000 0.048 0.000 1.065 158 I HN 0.378 nan 8.210 nan 0.000 0.418 159 N N 0.083 118.750 118.700 -0.055 0.000 2.331 159 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 159 N C 1.779 177.206 175.510 -0.139 0.000 1.019 159 N CA 1.351 54.349 53.050 -0.086 0.000 0.881 159 N CB -0.113 38.321 38.487 -0.089 0.000 0.972 159 N HN 0.300 nan 8.380 nan 0.000 0.435 160 T N 1.459 115.880 114.554 -0.223 0.000 2.833 160 T HA 0.017 4.367 4.350 -0.000 0.000 0.269 160 T C 1.863 176.518 174.700 -0.075 0.000 1.054 160 T CA 0.667 62.656 62.100 -0.185 0.000 1.135 160 T CB 0.054 68.780 68.868 -0.236 0.000 0.869 160 T HN 0.158 nan 8.240 nan 0.000 0.466 161 L N 0.344 121.544 121.223 -0.038 0.000 2.592 161 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 161 L C 1.000 177.860 176.870 -0.016 0.000 1.127 161 L CA -0.254 54.577 54.840 -0.014 0.000 0.884 161 L CB -0.205 41.862 42.059 0.013 0.000 1.065 161 L HN 0.163 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.685 115.700 -0.025 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 162 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517