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 2c7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADLRGSYLS NTELQAVFGR FNRARAGLEA ARAFANNGKK DATA SEQUENCE WAEAAANHVY QKFPYTTQMQ GPQYASTPEG KAKCVRDIDH YLRTISYCCV DATA SEQUENCE VGGTGPLDDY VVAGLKEFNS ALGLSPSWYI AALEFVRDNH GLTGDVAGEA DATA SEQUENCE NTYINYAINA 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 K N 2.398 122.729 120.400 -0.115 0.000 2.336 2 K HA 0.368 4.688 4.320 -0.000 0.000 0.290 2 K C -0.865 175.658 176.600 -0.128 0.000 1.067 2 K CA 0.543 56.767 56.287 -0.106 0.000 0.962 2 K CB 0.372 32.814 32.500 -0.095 0.000 1.008 2 K HN 0.775 nan 8.250 nan 0.000 0.467 3 T N 1.207 115.694 114.554 -0.113 0.000 2.906 3 T HA 0.400 4.750 4.350 -0.000 0.000 0.295 3 T C -2.013 172.624 174.700 -0.105 0.000 1.061 3 T CA -1.935 60.090 62.100 -0.124 0.000 1.000 3 T CB 1.748 70.540 68.868 -0.125 0.000 1.103 3 T HN 0.282 nan 8.240 nan 0.000 0.486 4 P HA -0.026 nan 4.420 nan 0.000 0.219 4 P C 1.543 178.787 177.300 -0.094 0.000 1.146 4 P CA 0.426 63.468 63.100 -0.098 0.000 0.808 4 P CB 0.041 31.675 31.700 -0.110 0.000 0.779 5 L N -0.471 120.682 121.223 -0.117 0.000 2.056 5 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 5 L C 2.516 179.357 176.870 -0.047 0.000 1.078 5 L CA 2.038 56.826 54.840 -0.086 0.000 0.749 5 L CB -1.843 40.157 42.059 -0.098 0.000 0.901 5 L HN -0.032 nan 8.230 nan 0.000 0.433 6 T N -1.536 112.984 114.554 -0.057 0.000 2.812 6 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 6 T C 1.792 176.467 174.700 -0.040 0.000 1.042 6 T CA 1.093 63.166 62.100 -0.046 0.000 1.140 6 T CB -0.017 68.816 68.868 -0.058 0.000 0.870 6 T HN 0.343 nan 8.240 nan 0.000 0.445 7 E N 0.787 120.959 120.200 -0.047 0.000 2.118 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 7 E C 2.297 178.882 176.600 -0.025 0.000 0.992 7 E CA 1.080 57.457 56.400 -0.038 0.000 0.804 7 E CB -0.119 29.555 29.700 -0.043 0.000 0.741 7 E HN 0.480 nan 8.360 nan 0.000 0.458 8 A N 0.692 123.499 122.820 -0.021 0.000 1.898 8 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 8 A C 2.100 179.683 177.584 -0.002 0.000 1.183 8 A CA 0.787 52.820 52.037 -0.006 0.000 0.622 8 A CB -0.405 18.597 19.000 0.003 0.000 0.824 8 A HN 0.265 nan 8.150 nan 0.000 0.444 9 I N -0.168 120.398 120.570 -0.006 0.000 2.394 9 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 9 I C 2.879 178.984 176.117 -0.019 0.000 1.136 9 I CA 0.926 62.221 61.300 -0.008 0.000 1.425 9 I CB -0.192 37.804 38.000 -0.007 0.000 1.079 9 I HN 0.363 nan 8.210 nan 0.000 0.425 10 A N 0.643 123.450 122.820 -0.021 0.000 1.897 10 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 10 A C 2.542 180.114 177.584 -0.020 0.000 1.181 10 A CA 1.580 53.603 52.037 -0.023 0.000 0.620 10 A CB -0.748 18.238 19.000 -0.024 0.000 0.821 10 A HN 0.394 nan 8.150 nan 0.000 0.443 11 A N -0.097 122.714 122.820 -0.016 0.000 1.902 11 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 11 A C 2.483 180.061 177.584 -0.011 0.000 1.181 11 A CA 2.018 54.048 52.037 -0.011 0.000 0.623 11 A CB -0.949 18.048 19.000 -0.006 0.000 0.818 11 A HN 0.986 nan 8.150 nan 0.000 0.443 12 A N -0.169 122.644 122.820 -0.011 0.000 1.873 12 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 12 A C 1.881 179.443 177.584 -0.036 0.000 1.186 12 A CA 2.076 54.105 52.037 -0.014 0.000 0.616 12 A CB -0.668 18.329 19.000 -0.006 0.000 0.823 12 A HN 0.473 nan 8.150 nan 0.000 0.442 13 D N -0.475 119.898 120.400 -0.044 0.000 2.178 13 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 13 D C 1.775 178.050 176.300 -0.042 0.000 0.980 13 D CA 0.919 54.886 54.000 -0.055 0.000 0.842 13 D CB -0.218 40.553 40.800 -0.049 0.000 0.948 13 D HN 0.377 nan 8.370 nan 0.000 0.472 14 L N -0.003 121.202 121.223 -0.029 0.000 2.046 14 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 14 L C 2.207 179.065 176.870 -0.020 0.000 1.077 14 L CA 1.212 56.038 54.840 -0.022 0.000 0.747 14 L CB -0.033 42.017 42.059 -0.016 0.000 0.896 14 L HN -0.014 nan 8.230 nan 0.000 0.432 15 R N -0.573 119.915 120.500 -0.019 0.000 2.275 15 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 15 R C 1.273 177.560 176.300 -0.021 0.000 0.989 15 R CA 0.624 56.716 56.100 -0.014 0.000 1.016 15 R CB -0.083 30.214 30.300 -0.005 0.000 0.918 15 R HN 0.493 nan 8.270 nan 0.000 0.473 16 G N 1.633 110.409 108.800 -0.040 0.000 2.179 16 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 16 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 16 G C 0.119 174.974 174.900 -0.076 0.000 1.010 16 G CA 0.625 45.689 45.100 -0.059 0.000 0.736 16 G HN 0.499 nan 8.290 nan 0.000 0.513 17 S N -1.497 114.165 115.700 -0.064 0.000 2.751 17 S HA 0.840 5.310 4.470 -0.000 0.000 0.310 17 S C 0.046 174.600 174.600 -0.076 0.000 1.128 17 S CA -1.114 57.066 58.200 -0.033 0.000 0.931 17 S CB 1.737 64.963 63.200 0.043 0.000 1.177 17 S HN 0.320 nan 8.310 nan 0.000 0.530 18 Y N -0.140 120.163 120.300 0.004 0.000 2.282 18 Y HA 0.441 4.991 4.550 -0.000 0.000 0.335 18 Y C 0.509 176.413 175.900 0.007 0.000 1.335 18 Y CA -0.656 57.447 58.100 0.006 0.000 1.529 18 Y CB 0.228 38.691 38.460 0.006 0.000 1.429 18 Y HN 0.463 nan 8.280 nan 0.000 0.563 19 L N 1.488 122.838 121.223 0.211 0.000 2.455 19 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 19 L C 0.495 177.420 176.870 0.092 0.000 1.174 19 L CA 0.308 55.218 54.840 0.116 0.000 0.869 19 L CB 0.191 42.312 42.059 0.102 0.000 1.130 19 L HN 0.702 nan 8.230 nan 0.000 0.474 20 S N 1.827 117.564 115.700 0.062 0.000 2.608 20 S HA 0.158 4.628 4.470 -0.000 0.000 0.261 20 S C 0.991 175.610 174.600 0.032 0.000 1.314 20 S CA -0.171 58.055 58.200 0.043 0.000 0.992 20 S CB 0.314 63.533 63.200 0.032 0.000 0.935 20 S HN 0.678 nan 8.310 nan 0.000 0.564 21 N N 0.413 119.124 118.700 0.019 0.000 2.120 21 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 21 N C 1.551 177.069 175.510 0.013 0.000 1.024 21 N CA 1.646 54.701 53.050 0.007 0.000 0.852 21 N CB -0.467 38.019 38.487 -0.002 0.000 1.003 21 N HN 0.701 nan 8.380 nan 0.000 0.424 22 T N 0.553 115.117 114.554 0.017 0.000 2.821 22 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 22 T C 1.519 176.236 174.700 0.027 0.000 1.046 22 T CA 1.053 63.164 62.100 0.019 0.000 1.139 22 T CB -0.155 68.722 68.868 0.016 0.000 0.871 22 T HN 0.305 nan 8.240 nan 0.000 0.454 23 E N 0.277 120.495 120.200 0.031 0.000 2.158 23 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 23 E C 1.993 178.625 176.600 0.052 0.000 0.982 23 E CA 0.279 56.701 56.400 0.035 0.000 0.823 23 E CB -0.105 29.616 29.700 0.035 0.000 0.766 23 E HN 0.236 nan 8.360 nan 0.000 0.468 24 L N 0.874 122.132 121.223 0.058 0.000 2.109 24 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 24 L C 2.011 178.952 176.870 0.117 0.000 1.086 24 L CA 1.471 56.360 54.840 0.083 0.000 0.760 24 L CB 0.029 42.120 42.059 0.053 0.000 0.910 24 L HN 0.007 nan 8.230 nan 0.000 0.437 25 Q N -0.440 119.410 119.800 0.084 0.000 2.297 25 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 25 Q C 2.212 178.296 176.000 0.139 0.000 0.962 25 Q CA 1.237 57.110 55.803 0.117 0.000 0.879 25 Q CB -0.302 28.472 28.738 0.061 0.000 0.947 25 Q HN 0.662 nan 8.270 nan 0.000 0.462 26 A N 0.042 122.914 122.820 0.086 0.000 2.014 26 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 26 A C 2.282 179.886 177.584 0.034 0.000 1.163 26 A CA 0.901 52.968 52.037 0.049 0.000 0.652 26 A CB -0.127 18.887 19.000 0.024 0.000 0.808 26 A HN 0.187 nan 8.150 nan 0.000 0.449 27 V N -1.906 118.050 119.914 0.070 0.000 2.535 27 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 27 V C 2.105 178.273 176.094 0.123 0.000 1.045 27 V CA 1.386 63.708 62.300 0.037 0.000 1.058 27 V CB -0.736 31.146 31.823 0.098 0.000 0.689 27 V HN 0.590 nan 8.190 nan 0.000 0.461 28 F N 2.052 122.060 119.950 0.097 0.000 2.407 28 F HA 0.074 4.601 4.527 0.000 0.000 0.299 28 F C 2.065 177.933 175.800 0.114 0.000 1.097 28 F CA 1.184 59.286 58.000 0.170 0.000 1.422 28 F CB -0.401 38.667 39.000 0.112 0.000 1.067 28 F HN 0.157 nan 8.300 nan 0.000 0.539 29 G N -0.157 108.722 108.800 0.132 0.000 2.464 29 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 29 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 29 G C 1.895 176.758 174.900 -0.061 0.000 1.138 29 G CA 0.208 45.330 45.100 0.036 0.000 0.793 29 G HN 0.181 nan 8.290 nan 0.000 0.539 30 R N 0.140 120.550 120.500 -0.150 0.000 2.075 30 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 30 R C 2.150 178.281 176.300 -0.281 0.000 1.126 30 R CA 0.985 56.916 56.100 -0.281 0.000 0.963 30 R CB -0.631 29.377 30.300 -0.487 0.000 0.858 30 R HN 0.438 nan 8.270 nan 0.000 0.435 31 F N 0.793 120.665 119.950 -0.129 0.000 2.325 31 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 31 F C 2.142 177.823 175.800 -0.199 0.000 1.090 31 F CA 0.585 58.482 58.000 -0.172 0.000 1.392 31 F CB -0.145 38.719 39.000 -0.227 0.000 1.053 31 F HN 0.085 nan 8.300 nan 0.000 0.521 32 N N 0.256 118.913 118.700 -0.072 0.000 2.494 32 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 32 N C 1.230 176.723 175.510 -0.030 0.000 1.076 32 N CA 0.565 53.563 53.050 -0.086 0.000 0.908 32 N CB 0.082 38.504 38.487 -0.110 0.000 0.967 32 N HN 0.384 nan 8.380 nan 0.000 0.449 33 R N -0.688 119.799 120.500 -0.022 0.000 2.509 33 R HA 0.301 4.641 4.340 -0.000 0.000 0.297 33 R C 1.629 177.933 176.300 0.007 0.000 0.951 33 R CA -0.030 56.067 56.100 -0.006 0.000 1.103 33 R CB 0.454 30.747 30.300 -0.011 0.000 1.283 33 R HN -0.016 nan 8.270 nan 0.000 0.534 34 A N 1.423 124.249 122.820 0.010 0.000 1.969 34 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 34 A C 2.067 179.677 177.584 0.045 0.000 1.169 34 A CA 1.087 53.140 52.037 0.027 0.000 0.635 34 A CB -0.285 18.751 19.000 0.060 0.000 0.810 34 A HN 0.155 nan 8.150 nan 0.000 0.445 35 R N -0.362 120.164 120.500 0.044 0.000 2.091 35 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 35 R C 2.234 178.560 176.300 0.043 0.000 1.136 35 R CA 1.456 57.580 56.100 0.040 0.000 0.959 35 R CB -0.358 29.959 30.300 0.029 0.000 0.856 35 R HN 0.456 nan 8.270 nan 0.000 0.437 36 A N -0.388 122.456 122.820 0.041 0.000 2.015 36 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 36 A C 2.182 179.808 177.584 0.069 0.000 1.163 36 A CA 1.490 53.556 52.037 0.048 0.000 0.646 36 A CB -0.728 18.295 19.000 0.038 0.000 0.806 36 A HN 0.562 nan 8.150 nan 0.000 0.448 37 G N -0.490 108.352 108.800 0.071 0.000 2.430 37 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 37 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 37 G C 1.476 176.423 174.900 0.079 0.000 1.146 37 G CA 0.771 45.924 45.100 0.088 0.000 0.793 37 G HN 0.415 nan 8.290 nan 0.000 0.537 38 L N 0.230 121.492 121.223 0.066 0.000 2.179 38 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 38 L C 2.610 179.528 176.870 0.080 0.000 1.096 38 L CA 0.631 55.510 54.840 0.066 0.000 0.779 38 L CB -0.047 42.045 42.059 0.055 0.000 0.922 38 L HN 0.084 nan 8.230 nan 0.000 0.443 39 E N 0.073 120.320 120.200 0.078 0.000 2.358 39 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 39 E C 2.161 178.831 176.600 0.117 0.000 1.010 39 E CA 0.961 57.410 56.400 0.081 0.000 0.856 39 E CB 0.079 29.815 29.700 0.060 0.000 0.795 39 E HN 0.437 nan 8.360 nan 0.000 0.504 40 A N 1.281 124.190 122.820 0.147 0.000 1.898 40 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 40 A C 2.329 180.133 177.584 0.367 0.000 1.183 40 A CA 1.362 53.543 52.037 0.240 0.000 0.622 40 A CB -0.286 18.852 19.000 0.231 0.000 0.824 40 A HN 0.225 nan 8.150 nan 0.000 0.444 41 A N -0.545 122.413 122.820 0.230 0.000 2.119 41 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 41 A C 2.121 179.830 177.584 0.209 0.000 1.153 41 A CA 1.353 53.512 52.037 0.202 0.000 0.692 41 A CB -0.403 18.659 19.000 0.104 0.000 0.799 41 A HN 0.532 nan 8.150 nan 0.000 0.458 42 R N -0.589 120.011 120.500 0.167 0.000 2.127 42 R HA 0.091 4.431 4.340 -0.000 0.000 0.217 42 R C 2.117 178.478 176.300 0.101 0.000 1.074 42 R CA 1.104 57.271 56.100 0.112 0.000 0.991 42 R CB -0.245 30.102 30.300 0.079 0.000 0.895 42 R HN 0.399 nan 8.270 nan 0.000 0.450 43 A N 0.029 122.938 122.820 0.147 0.000 1.897 43 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 43 A C 1.775 179.342 177.584 -0.028 0.000 1.181 43 A CA 0.807 52.895 52.037 0.084 0.000 0.620 43 A CB -0.525 18.567 19.000 0.153 0.000 0.821 43 A HN 0.349 nan 8.150 nan 0.000 0.443 44 F N 0.183 120.164 119.950 0.053 0.000 2.234 44 F HA -0.032 4.496 4.527 0.001 0.000 0.299 44 F C 2.715 178.458 175.800 -0.095 0.000 1.087 44 F CA 0.974 58.983 58.000 0.015 0.000 1.340 44 F CB -0.163 38.910 39.000 0.121 0.000 1.031 44 F HN 0.263 nan 8.300 nan 0.000 0.500 45 A N 0.180 123.083 122.820 0.139 0.000 1.930 45 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 45 A C 1.955 179.520 177.584 -0.032 0.000 1.175 45 A CA 1.886 53.958 52.037 0.058 0.000 0.627 45 A CB -0.548 18.493 19.000 0.069 0.000 0.815 45 A HN 0.339 nan 8.150 nan 0.000 0.443 46 N N -0.792 117.855 118.700 -0.088 0.000 2.395 46 N HA -0.022 4.718 4.740 -0.000 0.000 0.175 46 N C 0.603 175.952 175.510 -0.269 0.000 1.029 46 N CA 1.033 54.001 53.050 -0.137 0.000 0.897 46 N CB -0.204 38.222 38.487 -0.102 0.000 0.991 46 N HN 0.478 nan 8.380 nan 0.000 0.441 47 N N -0.888 117.511 118.700 -0.502 0.000 2.305 47 N HA 0.222 4.961 4.740 -0.000 0.000 0.248 47 N C 1.062 175.824 175.510 -1.246 0.000 1.290 47 N CA -0.096 52.429 53.050 -0.875 0.000 0.873 47 N CB 0.557 38.414 38.487 -1.049 0.000 1.261 47 N HN 0.091 nan 8.380 nan 0.000 0.504 48 G N 0.069 108.500 108.800 -0.615 0.000 2.408 48 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 48 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 48 G C 1.564 176.439 174.900 -0.041 0.000 1.156 48 G CA 0.618 45.596 45.100 -0.205 0.000 0.793 48 G HN 0.189 nan 8.290 nan 0.000 0.535 49 K N 0.607 120.958 120.400 -0.081 0.000 2.148 49 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 49 K C 2.285 178.876 176.600 -0.016 0.000 1.050 49 K CA 0.979 57.258 56.287 -0.012 0.000 0.942 49 K CB -0.111 32.376 32.500 -0.022 0.000 0.724 49 K HN 0.192 nan 8.250 nan 0.000 0.446 50 K N -0.871 119.458 120.400 -0.117 0.000 2.155 50 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 50 K C 1.317 177.968 176.600 0.086 0.000 1.052 50 K CA 1.024 57.268 56.287 -0.072 0.000 0.948 50 K CB 0.001 32.391 32.500 -0.183 0.000 0.728 50 K HN 0.229 nan 8.250 nan 0.000 0.448 51 W N 0.328 121.648 121.300 0.032 0.000 2.518 51 W HA 0.094 4.753 4.660 -0.001 0.000 0.273 51 W C 2.036 178.611 176.519 0.094 0.000 1.247 51 W CA 0.521 57.893 57.345 0.045 0.000 1.288 51 W CB -0.655 28.802 29.460 -0.005 0.000 1.107 51 W HN 0.127 nan 8.180 nan 0.000 0.586 52 A N 0.245 123.234 122.820 0.281 0.000 1.930 52 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 52 A C 1.832 179.489 177.584 0.122 0.000 1.176 52 A CA 1.274 53.429 52.037 0.196 0.000 0.632 52 A CB -0.543 18.553 19.000 0.161 0.000 0.819 52 A HN 0.262 nan 8.150 nan 0.000 0.445 53 E N -0.337 119.929 120.200 0.109 0.000 2.208 53 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 53 E C 2.033 178.674 176.600 0.069 0.000 0.988 53 E CA 0.762 57.204 56.400 0.071 0.000 0.828 53 E CB -0.121 29.616 29.700 0.062 0.000 0.763 53 E HN 0.628 nan 8.360 nan 0.000 0.478 54 A N 0.782 123.683 122.820 0.135 0.000 1.984 54 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 54 A C 2.250 179.852 177.584 0.029 0.000 1.173 54 A CA 0.872 53.006 52.037 0.161 0.000 0.673 54 A CB -0.131 19.081 19.000 0.353 0.000 0.830 54 A HN 0.249 nan 8.150 nan 0.000 0.453 55 A N -0.017 122.862 122.820 0.098 0.000 2.015 55 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 55 A C 2.337 179.798 177.584 -0.206 0.000 1.163 55 A CA 1.679 53.698 52.037 -0.030 0.000 0.646 55 A CB -0.668 18.425 19.000 0.155 0.000 0.806 55 A HN 0.894 nan 8.150 nan 0.000 0.448 56 A N 0.099 122.796 122.820 -0.204 0.000 1.968 56 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 56 A C 1.881 179.046 177.584 -0.699 0.000 1.169 56 A CA 1.319 53.113 52.037 -0.405 0.000 0.638 56 A CB -0.544 18.326 19.000 -0.218 0.000 0.812 56 A HN 0.644 nan 8.150 nan 0.000 0.446 57 N N -1.600 116.878 118.700 -0.369 0.000 2.409 57 N HA -0.129 4.611 4.740 -0.000 0.000 0.179 57 N C 1.605 176.929 175.510 -0.311 0.000 1.032 57 N CA 1.053 53.954 53.050 -0.249 0.000 0.898 57 N CB -0.152 38.292 38.487 -0.071 0.000 0.971 57 N HN 0.733 nan 8.380 nan 0.000 0.441 58 H N 0.992 119.725 119.070 -0.561 0.000 2.395 58 H HA 0.047 4.603 4.556 -0.000 0.000 0.299 58 H C 1.951 176.994 175.328 -0.476 0.000 1.070 58 H CA 0.900 56.557 56.048 -0.652 0.000 1.356 58 H CB -0.216 28.835 29.762 -1.185 0.000 1.401 58 H HN -0.103 nan 8.280 nan 0.000 0.524 59 V N 0.044 119.626 119.914 -0.553 0.000 2.809 59 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 59 V C 1.022 176.918 176.094 -0.329 0.000 1.080 59 V CA 1.215 63.237 62.300 -0.462 0.000 1.102 59 V CB -0.694 30.909 31.823 -0.367 0.000 0.705 59 V HN 0.488 nan 8.190 nan 0.000 0.475 60 Y N 0.068 120.203 120.300 -0.275 0.000 2.529 60 Y HA 0.179 4.729 4.550 -0.001 0.000 0.290 60 Y C 2.257 178.020 175.900 -0.229 0.000 1.177 60 Y CA 0.191 58.151 58.100 -0.234 0.000 1.305 60 Y CB -0.315 38.036 38.460 -0.182 0.000 1.047 60 Y HN 0.437 nan 8.280 nan 0.000 0.522 61 Q N -1.254 118.438 119.800 -0.180 0.000 2.322 61 Q HA 0.071 4.411 4.340 -0.000 0.000 0.250 61 Q C 1.833 177.640 176.000 -0.321 0.000 0.853 61 Q CA 0.064 55.739 55.803 -0.214 0.000 0.951 61 Q CB 0.569 29.181 28.738 -0.210 0.000 1.114 61 Q HN 0.242 nan 8.270 nan 0.000 0.523 62 K N 0.051 120.149 120.400 -0.503 0.000 2.128 62 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 62 K C -0.389 175.789 176.600 -0.704 0.000 1.050 62 K CA 0.568 56.449 56.287 -0.676 0.000 0.966 62 K CB 0.536 32.470 32.500 -0.944 0.000 0.759 62 K HN -0.061 nan 8.250 nan 0.000 0.454 63 F N 0.847 120.624 119.950 -0.290 0.000 2.434 63 F HA 0.291 4.818 4.527 0.000 0.000 0.367 63 F C -2.062 173.458 175.800 -0.465 0.000 1.093 63 F CA -2.308 55.424 58.000 -0.447 0.000 1.085 63 F CB 1.963 40.618 39.000 -0.574 0.000 1.322 63 F HN -0.037 nan 8.300 nan 0.000 0.452 64 P HA -0.162 nan 4.420 nan 0.000 0.223 64 P C 1.135 178.398 177.300 -0.061 0.000 1.151 64 P CA 1.059 64.110 63.100 -0.082 0.000 0.787 64 P CB -0.177 31.517 31.700 -0.011 0.000 0.788 65 Y N -1.300 119.039 120.300 0.066 0.000 2.639 65 Y HA -0.062 4.489 4.550 0.000 0.000 0.297 65 Y C 1.835 177.680 175.900 -0.092 0.000 1.151 65 Y CA 1.006 59.098 58.100 -0.014 0.000 1.335 65 Y CB -1.997 36.474 38.460 0.018 0.000 0.994 65 Y HN -0.051 nan 8.280 nan 0.000 0.548 66 T N -3.766 110.745 114.554 -0.071 0.000 2.937 66 T HA -0.063 4.287 4.350 -0.000 0.000 0.260 66 T C 1.466 176.117 174.700 -0.082 0.000 1.051 66 T CA 1.204 63.279 62.100 -0.042 0.000 1.141 66 T CB -0.796 67.910 68.868 -0.270 0.000 0.879 66 T HN 0.364 nan 8.240 nan 0.000 0.459 67 T N 2.291 116.736 114.554 -0.181 0.000 3.067 67 T HA 0.059 4.409 4.350 -0.000 0.000 0.257 67 T C 1.763 176.363 174.700 -0.167 0.000 1.105 67 T CA 0.578 62.517 62.100 -0.268 0.000 1.104 67 T CB -0.140 68.492 68.868 -0.394 0.000 0.925 67 T HN 0.744 nan 8.240 nan 0.000 0.498 68 Q N -0.582 119.146 119.800 -0.121 0.000 2.247 68 Q HA 0.331 4.671 4.340 -0.000 0.000 0.204 68 Q C 0.728 176.665 176.000 -0.105 0.000 0.872 68 Q CA -0.254 55.493 55.803 -0.094 0.000 0.951 68 Q CB 0.104 28.804 28.738 -0.063 0.000 1.099 68 Q HN 0.263 nan 8.270 nan 0.000 0.501 69 M N 1.062 120.571 119.600 -0.152 0.000 2.278 69 M HA 0.273 4.753 4.480 -0.000 0.000 0.227 69 M C 0.240 176.478 176.300 -0.103 0.000 1.138 69 M CA -0.406 54.766 55.300 -0.215 0.000 1.014 69 M CB 0.994 33.248 32.600 -0.576 0.000 1.289 69 M HN 0.124 nan 8.290 nan 0.000 0.567 70 Q N -0.800 118.955 119.800 -0.074 0.000 2.584 70 Q HA 0.207 4.547 4.340 -0.000 0.000 0.218 70 Q C 1.170 177.209 176.000 0.066 0.000 1.079 70 Q CA 0.796 56.606 55.803 0.011 0.000 1.008 70 Q CB 0.181 28.941 28.738 0.036 0.000 1.267 70 Q HN 0.898 nan 8.270 nan 0.000 0.586 71 G N 0.236 109.066 108.800 0.050 0.000 2.441 71 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 71 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 71 G C -0.934 174.002 174.900 0.059 0.000 1.164 71 G CA 0.103 45.231 45.100 0.047 0.000 0.811 71 G HN 0.610 nan 8.290 nan 0.000 0.535 72 P HA -0.060 nan 4.420 nan 0.000 0.226 72 P C 0.864 178.202 177.300 0.063 0.000 1.153 72 P CA 1.150 64.283 63.100 0.056 0.000 0.777 72 P CB 0.159 31.889 31.700 0.049 0.000 0.794 73 Q N -3.714 116.146 119.800 0.100 0.000 2.028 73 Q HA 0.242 4.582 4.340 -0.000 0.000 0.207 73 Q C -0.583 175.405 176.000 -0.020 0.000 0.776 73 Q CA -0.479 55.359 55.803 0.059 0.000 1.015 73 Q CB 0.153 28.930 28.738 0.065 0.000 1.215 73 Q HN 0.096 nan 8.270 nan 0.000 0.445 74 Y N -0.346 119.960 120.300 0.010 0.000 2.633 74 Y HA 0.647 5.196 4.550 -0.000 0.000 0.339 74 Y C 0.348 176.203 175.900 -0.074 0.000 1.045 74 Y CA -0.857 57.226 58.100 -0.028 0.000 1.098 74 Y CB 1.984 40.429 38.460 -0.025 0.000 1.296 74 Y HN 0.096 nan 8.280 nan 0.000 0.494 75 A N 0.133 122.991 122.820 0.063 0.000 2.281 75 A HA 0.097 4.417 4.320 -0.000 0.000 0.231 75 A C 1.328 178.814 177.584 -0.163 0.000 1.317 75 A CA 0.775 52.772 52.037 -0.068 0.000 0.959 75 A CB -1.188 17.759 19.000 -0.089 0.000 0.900 75 A HN 0.687 nan 8.150 nan 0.000 0.497 76 S N -0.303 115.349 115.700 -0.079 0.000 2.406 76 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 76 S C 1.246 175.779 174.600 -0.113 0.000 1.030 76 S CA 0.812 58.940 58.200 -0.120 0.000 0.958 76 S CB -1.039 62.123 63.200 -0.064 0.000 0.811 76 S HN 0.704 nan 8.310 nan 0.000 0.489 77 T N 0.902 115.417 114.554 -0.065 0.000 2.898 77 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 77 T C -1.687 172.980 174.700 -0.055 0.000 1.049 77 T CA -1.496 60.576 62.100 -0.047 0.000 1.095 77 T CB 0.774 69.632 68.868 -0.017 0.000 0.976 77 T HN 0.076 nan 8.240 nan 0.000 0.539 78 P HA -0.033 nan 4.420 nan 0.000 0.234 78 P C 0.987 178.283 177.300 -0.007 0.000 1.167 78 P CA 0.665 63.748 63.100 -0.029 0.000 0.763 78 P CB 0.270 31.958 31.700 -0.021 0.000 0.835 79 E N 0.448 120.646 120.200 -0.003 0.000 2.170 79 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 79 E C 2.140 178.751 176.600 0.018 0.000 0.981 79 E CA 0.785 57.192 56.400 0.011 0.000 0.830 79 E CB -0.518 29.190 29.700 0.014 0.000 0.775 79 E HN 0.162 nan 8.360 nan 0.000 0.470 80 G N 1.201 110.005 108.800 0.007 0.000 2.448 80 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 80 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 80 G C 1.496 176.419 174.900 0.039 0.000 1.135 80 G CA 0.393 45.500 45.100 0.010 0.000 0.784 80 G HN 0.150 nan 8.290 nan 0.000 0.543 81 K N 0.536 120.963 120.400 0.044 0.000 2.155 81 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 81 K C 2.804 179.455 176.600 0.084 0.000 1.052 81 K CA 0.817 57.178 56.287 0.122 0.000 0.948 81 K CB -0.079 32.479 32.500 0.097 0.000 0.728 81 K HN 0.247 nan 8.250 nan 0.000 0.448 82 A N 1.676 124.526 122.820 0.050 0.000 2.014 82 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 82 A C 1.732 179.336 177.584 0.033 0.000 1.163 82 A CA 1.221 53.281 52.037 0.037 0.000 0.652 82 A CB -0.093 18.925 19.000 0.030 0.000 0.808 82 A HN 0.151 nan 8.150 nan 0.000 0.449 83 K N -1.566 118.860 120.400 0.043 0.000 2.314 83 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 83 K C 1.798 178.435 176.600 0.061 0.000 1.045 83 K CA 0.705 57.023 56.287 0.052 0.000 0.988 83 K CB -0.215 32.328 32.500 0.071 0.000 0.783 83 K HN 0.501 nan 8.250 nan 0.000 0.484 84 C N 0.362 119.692 119.300 0.051 0.000 2.467 84 C HA 0.030 4.490 4.460 -0.000 0.000 0.279 84 C C 2.469 177.467 174.990 0.013 0.000 1.347 84 C CA 0.245 59.277 59.018 0.022 0.000 1.748 84 C CB -0.424 27.310 27.740 -0.010 0.000 1.977 84 C HN 0.311 nan 8.230 nan 0.000 0.501 85 V N 1.065 120.990 119.914 0.017 0.000 2.488 85 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 85 V C 2.703 178.801 176.094 0.007 0.000 1.046 85 V CA 2.161 64.473 62.300 0.021 0.000 1.053 85 V CB -0.788 31.052 31.823 0.027 0.000 0.679 85 V HN 0.581 nan 8.190 nan 0.000 0.458 86 R N -0.242 120.234 120.500 -0.040 0.000 2.083 86 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 86 R C 1.968 178.044 176.300 -0.373 0.000 1.137 86 R CA 2.461 58.442 56.100 -0.199 0.000 0.951 86 R CB -0.494 29.705 30.300 -0.168 0.000 0.851 86 R HN 0.560 nan 8.270 nan 0.000 0.434 87 D N 0.352 120.710 120.400 -0.070 0.000 2.117 87 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 87 D C 1.852 178.395 176.300 0.404 0.000 0.982 87 D CA 0.941 55.065 54.000 0.207 0.000 0.828 87 D CB -0.076 41.008 40.800 0.473 0.000 0.967 87 D HN 0.203 nan 8.370 nan 0.000 0.464 88 I N 0.744 121.482 120.570 0.281 0.000 2.394 88 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 88 I C 1.779 178.070 176.117 0.291 0.000 1.136 88 I CA 1.138 62.606 61.300 0.279 0.000 1.425 88 I CB -0.741 37.346 38.000 0.146 0.000 1.079 88 I HN -0.027 nan 8.210 nan 0.000 0.425 89 D N -0.097 120.415 120.400 0.186 0.000 2.183 89 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 89 D C 2.206 178.652 176.300 0.244 0.000 0.969 89 D CA 1.218 55.325 54.000 0.178 0.000 0.842 89 D CB 0.014 40.868 40.800 0.091 0.000 0.957 89 D HN 0.431 nan 8.370 nan 0.000 0.484 90 H N -1.887 117.293 119.070 0.183 0.000 2.389 90 H HA -0.076 4.481 4.556 0.000 0.000 0.299 90 H C 1.479 176.857 175.328 0.083 0.000 1.081 90 H CA 0.817 56.924 56.048 0.099 0.000 1.345 90 H CB 0.150 29.960 29.762 0.080 0.000 1.393 90 H HN 0.237 nan 8.280 nan 0.000 0.520 91 Y N 0.210 120.645 120.300 0.225 0.000 2.163 91 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 91 Y C 2.231 178.207 175.900 0.127 0.000 1.136 91 Y CA 0.666 58.869 58.100 0.171 0.000 1.147 91 Y CB -0.059 38.526 38.460 0.207 0.000 0.987 91 Y HN 0.083 nan 8.280 nan 0.000 0.509 92 L N -0.313 121.119 121.223 0.348 0.000 2.141 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 92 L C 2.415 179.307 176.870 0.036 0.000 1.094 92 L CA 1.521 56.553 54.840 0.320 0.000 0.763 92 L CB -0.675 41.683 42.059 0.498 0.000 0.908 92 L HN 0.075 nan 8.230 nan 0.000 0.437 93 R N -1.210 119.270 120.500 -0.032 0.000 2.092 93 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 93 R C 1.957 177.776 176.300 -0.802 0.000 1.119 93 R CA 1.676 57.569 56.100 -0.345 0.000 0.970 93 R CB -0.097 30.086 30.300 -0.196 0.000 0.864 93 R HN 0.297 nan 8.270 nan 0.000 0.440 94 T N 0.520 114.836 114.554 -0.397 0.000 2.951 94 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 94 T C 1.672 176.252 174.700 -0.200 0.000 1.073 94 T CA 0.847 62.816 62.100 -0.218 0.000 1.134 94 T CB 0.034 68.918 68.868 0.027 0.000 0.884 94 T HN 0.179 nan 8.240 nan 0.000 0.479 95 I N 1.832 122.267 120.570 -0.225 0.000 2.439 95 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 95 I C 2.744 178.578 176.117 -0.472 0.000 1.139 95 I CA 0.979 62.138 61.300 -0.235 0.000 1.438 95 I CB -0.291 37.644 38.000 -0.108 0.000 1.085 95 I HN 0.297 nan 8.210 nan 0.000 0.427 96 S N 0.517 115.804 115.700 -0.688 0.000 2.383 96 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 96 S C 2.083 176.558 174.600 -0.209 0.000 1.026 96 S CA 0.965 58.805 58.200 -0.600 0.000 0.981 96 S CB -0.681 62.231 63.200 -0.479 0.000 0.818 96 S HN 0.343 nan 8.310 nan 0.000 0.472 97 Y N 1.232 121.413 120.300 -0.199 0.000 2.293 97 Y HA 0.049 4.599 4.550 0.000 0.000 0.291 97 Y C 2.970 178.714 175.900 -0.260 0.000 1.137 97 Y CA -0.751 57.254 58.100 -0.159 0.000 1.202 97 Y CB -1.488 36.920 38.460 -0.087 0.000 0.990 97 Y HN 0.382 nan 8.280 nan 0.000 0.537 98 C N -1.446 117.717 119.300 -0.229 0.000 2.432 98 C HA -0.135 4.325 4.460 -0.000 0.000 0.280 98 C C 2.836 177.410 174.990 -0.693 0.000 1.353 98 C CA 0.735 59.408 59.018 -0.574 0.000 1.766 98 C CB -1.361 25.874 27.740 -0.842 0.000 1.924 98 C HN 0.626 nan 8.230 nan 0.000 0.509 99 C N -0.592 118.485 119.300 -0.373 0.000 2.475 99 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 99 C C 2.651 177.604 174.990 -0.062 0.000 1.322 99 C CA 0.593 59.543 59.018 -0.113 0.000 1.734 99 C CB -1.180 26.577 27.740 0.028 0.000 2.005 99 C HN 0.502 nan 8.230 nan 0.000 0.495 100 V N 0.423 120.301 119.914 -0.059 0.000 2.515 100 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 100 V C 2.301 178.357 176.094 -0.062 0.000 1.058 100 V CA 1.746 64.033 62.300 -0.021 0.000 1.064 100 V CB -0.446 31.388 31.823 0.018 0.000 0.675 100 V HN 0.474 nan 8.190 nan 0.000 0.461 101 V N -0.277 119.563 119.914 -0.124 0.000 2.599 101 V HA 0.277 4.397 4.120 -0.000 0.000 0.245 101 V C 1.820 177.818 176.094 -0.160 0.000 1.046 101 V CA 1.445 63.653 62.300 -0.153 0.000 1.065 101 V CB -0.019 31.687 31.823 -0.195 0.000 0.703 101 V HN 0.705 nan 8.190 nan 0.000 0.464 102 G N -0.293 108.406 108.800 -0.168 0.000 2.137 102 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.237 102 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.237 102 G C 0.326 175.194 174.900 -0.053 0.000 1.002 102 G CA 0.297 45.355 45.100 -0.071 0.000 0.702 102 G HN 1.182 nan 8.290 nan 0.000 0.515 103 G N -2.311 106.363 108.800 -0.210 0.000 2.649 103 G HA2 0.720 4.680 3.960 -0.000 0.000 0.290 103 G HA3 0.720 4.680 3.960 -0.000 0.000 0.290 103 G C 0.720 175.427 174.900 -0.322 0.000 1.426 103 G CA 0.838 45.844 45.100 -0.157 0.000 0.794 103 G HN 1.162 nan 8.290 nan 0.000 0.483 104 T N -2.157 112.258 114.554 -0.230 0.000 3.035 104 T HA 0.107 4.457 4.350 -0.000 0.000 0.268 104 T C 2.458 177.014 174.700 -0.239 0.000 1.109 104 T CA 1.745 63.651 62.100 -0.323 0.000 1.119 104 T CB -0.334 68.165 68.868 -0.615 0.000 0.900 104 T HN 1.223 nan 8.240 nan 0.000 0.503 105 G N 3.069 111.732 108.800 -0.229 0.000 2.703 105 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.222 105 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.222 105 G C -0.539 174.171 174.900 -0.317 0.000 1.183 105 G CA 1.263 46.226 45.100 -0.228 0.000 0.775 105 G HN 0.470 nan 8.290 nan 0.000 0.615 106 P HA 0.001 nan 4.420 nan 0.000 0.217 106 P C 2.097 179.159 177.300 -0.397 0.000 1.150 106 P CA 0.707 63.444 63.100 -0.605 0.000 0.832 106 P CB -0.122 31.391 31.700 -0.312 0.000 0.787 107 L N -0.903 120.227 121.223 -0.155 0.000 2.156 107 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 107 L C 1.933 178.825 176.870 0.036 0.000 1.095 107 L CA 1.292 56.138 54.840 0.010 0.000 0.770 107 L CB -0.825 41.350 42.059 0.194 0.000 0.914 107 L HN -0.043 nan 8.230 nan 0.000 0.439 108 D N 0.138 120.547 120.400 0.015 0.000 2.097 108 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 108 D C 1.665 177.957 176.300 -0.014 0.000 0.989 108 D CA 1.373 55.394 54.000 0.036 0.000 0.827 108 D CB -0.068 40.736 40.800 0.006 0.000 0.966 108 D HN 0.327 nan 8.370 nan 0.000 0.456 109 D N -0.855 119.491 120.400 -0.089 0.000 2.201 109 D HA -0.060 4.580 4.640 -0.000 0.000 0.209 109 D C 2.024 178.399 176.300 0.126 0.000 0.961 109 D CA 0.540 54.528 54.000 -0.021 0.000 0.861 109 D CB -0.364 40.396 40.800 -0.066 0.000 0.997 109 D HN 0.251 nan 8.370 nan 0.000 0.486 110 Y N 0.657 120.919 120.300 -0.064 0.000 2.286 110 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 110 Y C 2.352 178.158 175.900 -0.156 0.000 1.124 110 Y CA 0.250 58.289 58.100 -0.102 0.000 1.178 110 Y CB -0.691 37.722 38.460 -0.079 0.000 1.010 110 Y HN -0.042 nan 8.280 nan 0.000 0.536 111 V N -4.709 115.205 119.914 0.000 0.000 3.250 111 V HA 0.127 4.247 4.120 -0.000 0.000 0.240 111 V C 1.637 177.695 176.094 -0.059 0.000 1.275 111 V CA 0.568 62.794 62.300 -0.123 0.000 1.206 111 V CB -0.476 31.145 31.823 -0.337 0.000 0.976 111 V HN -0.047 nan 8.190 nan 0.000 0.467 112 V N 2.068 121.977 119.914 -0.008 0.000 2.453 112 V HA 0.264 4.384 4.120 -0.000 0.000 0.247 112 V C 1.892 177.992 176.094 0.009 0.000 1.048 112 V CA 1.195 63.499 62.300 0.007 0.000 1.049 112 V CB -0.994 30.850 31.823 0.035 0.000 0.672 112 V HN 0.610 nan 8.190 nan 0.000 0.457 113 A N 0.812 123.639 122.820 0.010 0.000 2.476 113 A HA 0.473 4.793 4.320 -0.000 0.000 0.275 113 A C 1.406 178.991 177.584 0.002 0.000 1.133 113 A CA 0.635 52.678 52.037 0.009 0.000 0.797 113 A CB -0.985 18.020 19.000 0.009 0.000 1.081 113 A HN 1.433 nan 8.150 nan 0.000 0.510 114 G N 1.784 110.592 108.800 0.013 0.000 2.182 114 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 114 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 114 G C 0.565 175.497 174.900 0.052 0.000 1.042 114 G CA 0.254 45.371 45.100 0.028 0.000 0.775 114 G HN 1.026 nan 8.290 nan 0.000 0.501 115 L N -0.134 121.117 121.223 0.046 0.000 2.022 115 L HA 0.166 4.506 4.340 -0.000 0.000 0.204 115 L C 2.618 179.546 176.870 0.097 0.000 1.076 115 L CA 2.486 57.369 54.840 0.071 0.000 0.749 115 L CB -0.759 41.322 42.059 0.037 0.000 0.903 115 L HN 0.394 nan 8.230 nan 0.000 0.439 116 K N -0.160 120.271 120.400 0.052 0.000 2.211 116 K HA -0.233 4.087 4.320 -0.000 0.000 0.204 116 K C 1.910 178.533 176.600 0.038 0.000 1.047 116 K CA 1.427 57.733 56.287 0.031 0.000 0.935 116 K CB -0.018 32.489 32.500 0.011 0.000 0.728 116 K HN 0.465 nan 8.250 nan 0.000 0.452 117 E N 0.178 120.418 120.200 0.067 0.000 2.072 117 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 117 E C 1.808 178.470 176.600 0.103 0.000 0.982 117 E CA 0.698 57.140 56.400 0.070 0.000 0.803 117 E CB -0.015 29.731 29.700 0.076 0.000 0.755 117 E HN 0.194 nan 8.360 nan 0.000 0.453 118 F N 2.051 121.998 119.950 -0.006 0.000 2.113 118 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 118 F C 1.727 177.530 175.800 0.004 0.000 1.103 118 F CA 1.761 59.762 58.000 0.001 0.000 1.248 118 F CB -0.382 38.618 39.000 0.001 0.000 0.999 118 F HN 0.015 nan 8.300 nan 0.000 0.475 119 N N -0.992 117.661 118.700 -0.079 0.000 2.166 119 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 119 N C 1.904 177.310 175.510 -0.174 0.000 1.019 119 N CA 1.151 54.100 53.050 -0.168 0.000 0.856 119 N CB -0.318 38.139 38.487 -0.051 0.000 0.993 119 N HN 0.222 nan 8.380 nan 0.000 0.426 120 S N -0.051 115.585 115.700 -0.108 0.000 2.481 120 S HA 0.097 4.567 4.470 -0.000 0.000 0.231 120 S C 1.699 176.242 174.600 -0.095 0.000 0.996 120 S CA 0.712 58.859 58.200 -0.088 0.000 0.942 120 S CB 0.014 63.185 63.200 -0.049 0.000 0.768 120 S HN 0.387 nan 8.310 nan 0.000 0.520 121 A N 0.183 122.923 122.820 -0.133 0.000 1.997 121 A HA 0.408 4.728 4.320 -0.000 0.000 0.212 121 A C 1.508 178.986 177.584 -0.176 0.000 1.178 121 A CA 0.384 52.348 52.037 -0.122 0.000 0.698 121 A CB -0.187 18.765 19.000 -0.079 0.000 0.842 121 A HN 0.482 nan 8.150 nan 0.000 0.458 122 L N -0.513 120.520 121.223 -0.318 0.000 2.741 122 L HA 0.344 4.684 4.340 -0.000 0.000 0.237 122 L C 1.365 178.128 176.870 -0.178 0.000 1.178 122 L CA 0.968 55.631 54.840 -0.296 0.000 0.973 122 L CB 0.224 41.966 42.059 -0.527 0.000 1.255 122 L HN 0.516 nan 8.230 nan 0.000 0.498 123 G N 0.267 108.986 108.800 -0.135 0.000 2.225 123 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 123 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 123 G C 0.194 175.052 174.900 -0.070 0.000 1.024 123 G CA 0.234 45.291 45.100 -0.071 0.000 0.784 123 G HN 0.276 nan 8.290 nan 0.000 0.507 124 L N 0.438 121.590 121.223 -0.119 0.000 2.312 124 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 124 L C 0.764 177.399 176.870 -0.391 0.000 1.070 124 L CA -0.486 54.291 54.840 -0.104 0.000 0.805 124 L CB 1.898 44.019 42.059 0.104 0.000 1.174 124 L HN 0.173 nan 8.230 nan 0.000 0.434 125 S N 2.950 118.006 115.700 -1.073 0.000 2.429 125 S HA 0.379 4.848 4.470 -0.000 0.000 0.302 125 S C -1.764 172.453 174.600 -0.638 0.000 1.115 125 S CA -1.487 56.114 58.200 -0.998 0.000 1.095 125 S CB 1.361 63.696 63.200 -1.441 0.000 0.987 125 S HN 0.345 nan 8.310 nan 0.000 0.474 126 P HA -0.020 nan 4.420 nan 0.000 0.225 126 P C 1.122 178.425 177.300 0.004 0.000 1.148 126 P CA 0.666 63.768 63.100 0.003 0.000 0.779 126 P CB 0.118 31.802 31.700 -0.026 0.000 0.780 127 S N -1.396 114.185 115.700 -0.198 0.000 2.400 127 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 127 S C 1.412 176.092 174.600 0.132 0.000 1.025 127 S CA 0.987 59.120 58.200 -0.112 0.000 0.993 127 S CB -0.900 62.073 63.200 -0.378 0.000 0.808 127 S HN 0.295 nan 8.310 nan 0.000 0.478 128 W N 0.463 121.774 121.300 0.019 0.000 2.453 128 W HA 0.148 4.809 4.660 0.001 0.000 0.289 128 W C 1.841 178.290 176.519 -0.117 0.000 1.215 128 W CA -0.118 57.206 57.345 -0.034 0.000 1.297 128 W CB -1.463 27.851 29.460 -0.242 0.000 1.113 128 W HN 0.377 nan 8.180 nan 0.000 0.551 129 Y N 0.130 120.546 120.300 0.194 0.000 2.337 129 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 129 Y C 2.412 178.300 175.900 -0.021 0.000 1.123 129 Y CA 1.060 59.156 58.100 -0.006 0.000 1.201 129 Y CB -0.900 37.478 38.460 -0.137 0.000 1.011 129 Y HN -0.194 nan 8.280 nan 0.000 0.545 130 I N -0.762 119.925 120.570 0.194 0.000 2.286 130 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 130 I C 2.535 178.747 176.117 0.158 0.000 1.104 130 I CA 1.004 62.391 61.300 0.146 0.000 1.397 130 I CB -0.501 37.578 38.000 0.132 0.000 1.072 130 I HN 0.151 nan 8.210 nan 0.000 0.417 131 A N 0.758 123.705 122.820 0.212 0.000 1.902 131 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 131 A C 2.433 180.143 177.584 0.210 0.000 1.181 131 A CA 1.911 54.075 52.037 0.212 0.000 0.623 131 A CB -0.719 18.434 19.000 0.255 0.000 0.818 131 A HN 0.424 nan 8.150 nan 0.000 0.443 132 A N -1.749 121.160 122.820 0.148 0.000 2.123 132 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 132 A C 1.816 179.485 177.584 0.142 0.000 1.152 132 A CA 0.989 53.096 52.037 0.117 0.000 0.728 132 A CB -0.234 18.769 19.000 0.005 0.000 0.814 132 A HN 0.381 nan 8.150 nan 0.000 0.464 133 L N -0.665 120.629 121.223 0.120 0.000 2.416 133 L HA 0.140 4.480 4.340 -0.000 0.000 0.216 133 L C 1.921 178.840 176.870 0.082 0.000 1.098 133 L CA 1.247 56.153 54.840 0.110 0.000 0.840 133 L CB -0.181 41.937 42.059 0.098 0.000 0.981 133 L HN 0.413 nan 8.230 nan 0.000 0.462 134 E N -1.749 118.503 120.200 0.087 0.000 2.299 134 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 134 E C 1.763 178.358 176.600 -0.008 0.000 0.998 134 E CA 0.461 56.886 56.400 0.041 0.000 0.851 134 E CB 0.059 29.802 29.700 0.071 0.000 0.795 134 E HN 0.431 nan 8.360 nan 0.000 0.492 135 F N 1.146 120.985 119.950 -0.184 0.000 2.074 135 F HA -0.180 4.346 4.527 -0.001 0.000 0.293 135 F C 2.221 177.829 175.800 -0.319 0.000 1.116 135 F CA 1.217 59.012 58.000 -0.341 0.000 1.212 135 F CB -0.031 38.686 39.000 -0.472 0.000 0.998 135 F HN -0.102 nan 8.300 nan 0.000 0.471 136 V N -0.629 119.165 119.914 -0.200 0.000 3.078 136 V HA -0.146 3.974 4.120 -0.000 0.000 0.265 136 V C 2.238 178.005 176.094 -0.545 0.000 1.122 136 V CA 1.698 63.758 62.300 -0.399 0.000 1.141 136 V CB -0.999 30.754 31.823 -0.117 0.000 0.735 136 V HN 0.436 nan 8.190 nan 0.000 0.498 137 R N 0.497 120.749 120.500 -0.415 0.000 2.100 137 R HA -0.045 4.295 4.340 -0.000 0.000 0.220 137 R C 1.323 177.153 176.300 -0.784 0.000 1.091 137 R CA 1.568 57.390 56.100 -0.463 0.000 0.986 137 R CB -0.087 30.105 30.300 -0.179 0.000 0.888 137 R HN 0.586 nan 8.270 nan 0.000 0.444 138 D N -0.454 119.583 120.400 -0.604 0.000 2.349 138 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 138 D C 0.187 176.125 176.300 -0.605 0.000 1.063 138 D CA 0.283 53.967 54.000 -0.527 0.000 0.847 138 D CB 0.408 41.005 40.800 -0.338 0.000 0.933 138 D HN 0.219 nan 8.370 nan 0.000 0.513 139 N N -0.596 117.628 118.700 -0.793 0.000 2.166 139 N HA -0.048 4.692 4.740 -0.000 0.000 0.213 139 N C 1.402 176.520 175.510 -0.654 0.000 1.222 139 N CA 0.052 52.667 53.050 -0.725 0.000 0.900 139 N CB 0.254 38.143 38.487 -0.996 0.000 1.055 139 N HN 0.177 nan 8.380 nan 0.000 0.515 140 H N -0.092 118.515 119.070 -0.773 0.000 2.387 140 H HA 0.174 4.730 4.556 -0.000 0.000 0.299 140 H C 1.222 176.296 175.328 -0.423 0.000 1.090 140 H CA 0.989 56.441 56.048 -0.993 0.000 1.332 140 H CB -0.918 28.106 29.762 -1.230 0.000 1.386 140 H HN 0.025 nan 8.280 nan 0.000 0.516 141 G N 0.496 109.387 108.800 0.152 0.000 2.324 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.292 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.292 141 G C -0.686 174.233 174.900 0.031 0.000 1.079 141 G CA 0.272 45.415 45.100 0.072 0.000 1.026 141 G HN 0.443 nan 8.290 nan 0.000 0.506 142 L N -0.394 120.803 121.223 -0.043 0.000 2.334 142 L HA 0.731 5.071 4.340 -0.000 0.000 0.272 142 L C 1.761 178.587 176.870 -0.073 0.000 1.020 142 L CA 0.611 55.354 54.840 -0.161 0.000 0.812 142 L CB 1.297 43.089 42.059 -0.446 0.000 1.264 142 L HN 0.383 nan 8.230 nan 0.000 0.439 143 T N 1.031 115.556 114.554 -0.048 0.000 2.393 143 T HA -0.013 4.337 4.350 -0.000 0.000 0.231 143 T C 0.972 175.662 174.700 -0.017 0.000 1.377 143 T CA 1.920 64.008 62.100 -0.021 0.000 1.375 143 T CB -0.295 68.567 68.868 -0.009 0.000 0.887 143 T HN 0.738 nan 8.240 nan 0.000 0.386 144 G N -1.247 107.545 108.800 -0.013 0.000 2.917 144 G HA2 0.143 4.103 3.960 -0.000 0.000 0.202 144 G HA3 0.143 4.103 3.960 -0.000 0.000 0.202 144 G C 1.130 176.027 174.900 -0.005 0.000 1.302 144 G CA 0.894 45.990 45.100 -0.007 0.000 0.685 144 G HN 0.511 nan 8.290 nan 0.000 0.914 145 D N 0.250 120.651 120.400 0.001 0.000 2.183 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 145 D C 2.535 178.844 176.300 0.015 0.000 0.969 145 D CA 0.720 54.724 54.000 0.007 0.000 0.842 145 D CB 0.365 41.172 40.800 0.010 0.000 0.957 145 D HN 0.130 nan 8.370 nan 0.000 0.484 146 V N 0.116 120.038 119.914 0.013 0.000 2.649 146 V HA -0.006 4.114 4.120 -0.000 0.000 0.248 146 V C 2.201 178.298 176.094 0.004 0.000 1.054 146 V CA 1.417 63.733 62.300 0.026 0.000 1.073 146 V CB -0.146 31.690 31.823 0.022 0.000 0.699 146 V HN 0.223 nan 8.190 nan 0.000 0.463 147 A N 0.398 123.196 122.820 -0.037 0.000 2.021 147 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 147 A C 2.328 179.905 177.584 -0.011 0.000 1.163 147 A CA 1.343 53.334 52.037 -0.078 0.000 0.676 147 A CB -0.757 18.197 19.000 -0.076 0.000 0.818 147 A HN 0.483 nan 8.150 nan 0.000 0.453 148 G N -0.405 108.393 108.800 -0.004 0.000 2.408 148 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 148 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 148 G C 1.358 176.240 174.900 -0.031 0.000 1.150 148 G CA 0.804 45.896 45.100 -0.013 0.000 0.776 148 G HN 0.476 nan 8.290 nan 0.000 0.542 149 E N 0.678 120.883 120.200 0.009 0.000 2.208 149 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 149 E C 2.780 179.459 176.600 0.132 0.000 0.988 149 E CA 0.792 57.221 56.400 0.049 0.000 0.828 149 E CB -0.058 29.722 29.700 0.133 0.000 0.763 149 E HN 0.403 nan 8.360 nan 0.000 0.478 150 A N 1.710 124.619 122.820 0.149 0.000 1.898 150 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 150 A C 1.901 179.613 177.584 0.213 0.000 1.183 150 A CA 0.855 53.054 52.037 0.270 0.000 0.622 150 A CB -0.224 18.907 19.000 0.217 0.000 0.824 150 A HN 0.102 nan 8.150 nan 0.000 0.444 151 N N -0.030 118.739 118.700 0.115 0.000 2.244 151 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 151 N C 1.640 177.152 175.510 0.003 0.000 1.016 151 N CA 1.713 54.814 53.050 0.086 0.000 0.866 151 N CB -0.642 37.884 38.487 0.065 0.000 0.980 151 N HN 0.459 nan 8.380 nan 0.000 0.430 152 T N 0.317 114.787 114.554 -0.139 0.000 2.708 152 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 152 T C 1.547 176.078 174.700 -0.281 0.000 1.037 152 T CA 1.186 63.093 62.100 -0.321 0.000 1.146 152 T CB -0.383 68.094 68.868 -0.651 0.000 0.865 152 T HN 0.369 nan 8.240 nan 0.000 0.435 153 Y N 0.178 120.538 120.300 0.100 0.000 2.519 153 Y HA 0.276 4.826 4.550 -0.000 0.000 0.287 153 Y C 2.072 178.080 175.900 0.181 0.000 1.128 153 Y CA -0.020 58.156 58.100 0.126 0.000 1.282 153 Y CB -0.378 38.109 38.460 0.045 0.000 1.027 153 Y HN 0.183 nan 8.280 nan 0.000 0.551 154 I N -0.015 120.713 120.570 0.263 0.000 2.480 154 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 154 I C 1.015 177.245 176.117 0.188 0.000 1.124 154 I CA 1.205 62.650 61.300 0.242 0.000 1.444 154 I CB -0.222 37.913 38.000 0.225 0.000 1.098 154 I HN 0.211 nan 8.210 nan 0.000 0.428 155 N N -0.596 118.193 118.700 0.148 0.000 2.461 155 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 155 N C 1.410 177.003 175.510 0.138 0.000 1.134 155 N CA 0.191 53.308 53.050 0.111 0.000 0.878 155 N CB 0.135 38.663 38.487 0.068 0.000 0.972 155 N HN 0.321 nan 8.380 nan 0.000 0.456 156 Y N 0.759 121.107 120.300 0.081 0.000 2.436 156 Y HA 0.301 4.851 4.550 -0.000 0.000 0.288 156 Y C 2.112 178.079 175.900 0.111 0.000 1.112 156 Y CA 0.425 58.578 58.100 0.088 0.000 1.220 156 Y CB -0.162 38.371 38.460 0.123 0.000 1.073 156 Y HN 0.013 nan 8.280 nan 0.000 0.552 157 A N 0.334 123.231 122.820 0.128 0.000 1.968 157 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 157 A C 2.153 179.775 177.584 0.062 0.000 1.169 157 A CA 1.679 53.784 52.037 0.114 0.000 0.638 157 A CB -0.938 18.229 19.000 0.278 0.000 0.812 157 A HN 0.521 nan 8.150 nan 0.000 0.446 158 I N -0.209 120.399 120.570 0.064 0.000 2.439 158 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 158 I C 2.393 178.510 176.117 -0.000 0.000 1.139 158 I CA 1.138 62.467 61.300 0.048 0.000 1.438 158 I CB -0.292 37.746 38.000 0.064 0.000 1.085 158 I HN 0.501 nan 8.210 nan 0.000 0.427 159 N N 1.282 119.953 118.700 -0.048 0.000 2.270 159 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 159 N C 1.869 177.297 175.510 -0.136 0.000 1.016 159 N CA 1.110 54.111 53.050 -0.082 0.000 0.870 159 N CB 0.210 38.646 38.487 -0.086 0.000 0.979 159 N HN 0.298 nan 8.380 nan 0.000 0.431 160 A N 0.304 122.994 122.820 -0.215 0.000 2.067 160 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 160 A C 1.831 179.371 177.584 -0.072 0.000 1.156 160 A CA 0.564 52.481 52.037 -0.200 0.000 0.683 160 A CB -0.040 18.785 19.000 -0.292 0.000 0.808 160 A HN 0.219 nan 8.150 nan 0.000 0.455 161 L N -0.099 121.108 121.223 -0.027 0.000 2.253 161 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 161 L C 1.823 178.692 176.870 -0.002 0.000 1.078 161 L CA 1.275 56.120 54.840 0.008 0.000 0.805 161 L CB -0.457 41.630 42.059 0.047 0.000 0.963 161 L HN 0.425 nan 8.230 nan 0.000 0.459 162 S N 0.000 115.698 115.700 -0.004 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 162 S CB 0.000 63.205 63.200 0.008 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517