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 2b99_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG KGLRQGFEDA DATA SEQUENCE GP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.613 174.700 -0.144 0.000 1.109 2 T CA 0.000 61.953 62.100 -0.244 0.000 1.349 2 T CB 0.000 68.602 68.868 -0.443 0.000 0.612 3 K N 1.171 121.561 120.400 -0.016 0.000 2.374 3 K HA 0.331 4.640 4.320 -0.018 0.000 0.196 3 K C 0.290 176.928 176.600 0.063 0.000 1.023 3 K CA -0.171 56.161 56.287 0.075 0.000 1.103 3 K CB 0.349 32.890 32.500 0.067 0.000 0.848 3 K HN 0.315 nan 8.250 nan 0.000 0.528 4 K N 0.967 121.382 120.400 0.026 0.000 2.471 4 K HA 0.297 4.606 4.320 -0.018 0.000 0.252 4 K C -1.642 174.971 176.600 0.021 0.000 0.938 4 K CA -0.732 55.571 56.287 0.027 0.000 0.796 4 K CB 2.070 34.580 32.500 0.015 0.000 1.161 4 K HN -0.171 nan 8.250 nan 0.000 0.425 5 V N 2.144 122.077 119.914 0.032 0.000 2.604 5 V HA 0.610 4.719 4.120 -0.018 0.000 0.305 5 V C 0.180 176.287 176.094 0.021 0.000 1.043 5 V CA -0.867 61.449 62.300 0.027 0.000 0.888 5 V CB 1.877 33.726 31.823 0.042 0.000 0.995 5 V HN 0.911 nan 8.190 nan 0.000 0.429 6 G N 3.585 112.394 108.800 0.016 0.000 2.379 6 G HA2 0.752 4.701 3.960 -0.018 0.000 0.327 6 G HA3 0.752 4.701 3.960 -0.018 0.000 0.327 6 G C -1.009 173.901 174.900 0.016 0.000 1.145 6 G CA -0.472 44.637 45.100 0.014 0.000 0.905 6 G HN 0.598 nan 8.290 nan 0.000 0.466 7 I N 2.160 122.740 120.570 0.016 0.000 2.410 7 I HA 0.265 4.424 4.170 -0.018 0.000 0.286 7 I C -0.652 175.477 176.117 0.021 0.000 1.009 7 I CA -0.840 60.471 61.300 0.019 0.000 1.111 7 I CB 2.244 40.255 38.000 0.018 0.000 1.262 7 I HN 0.059 nan 8.210 nan 0.000 0.443 8 V N 5.556 125.486 119.914 0.026 0.000 2.409 8 V HA 0.437 4.546 4.120 -0.018 0.000 0.291 8 V C -0.532 175.587 176.094 0.041 0.000 1.020 8 V CA -0.516 61.802 62.300 0.030 0.000 0.848 8 V CB 1.542 33.382 31.823 0.030 0.000 0.990 8 V HN 0.784 nan 8.190 nan 0.000 0.430 9 D N 2.753 123.174 120.400 0.035 0.000 2.727 9 D HA 0.758 5.387 4.640 -0.018 0.000 0.264 9 D C -0.113 176.206 176.300 0.033 0.000 1.101 9 D CA -0.493 53.530 54.000 0.038 0.000 1.122 9 D CB 1.800 42.619 40.800 0.032 0.000 1.390 9 D HN 0.575 nan 8.370 nan 0.000 0.606 10 T N -5.053 109.522 114.554 0.035 0.000 2.887 10 T HA 0.528 4.867 4.350 -0.018 0.000 0.292 10 T C 0.799 175.532 174.700 0.055 0.000 1.087 10 T CA -0.144 61.984 62.100 0.046 0.000 1.009 10 T CB 1.257 70.155 68.868 0.051 0.000 1.203 10 T HN 0.532 nan 8.240 nan 0.000 0.518 11 T N -1.398 113.196 114.554 0.067 0.000 3.067 11 T HA 0.135 4.474 4.350 -0.018 0.000 0.257 11 T C 1.410 176.142 174.700 0.055 0.000 1.105 11 T CA -0.005 62.123 62.100 0.046 0.000 1.104 11 T CB -0.588 68.300 68.868 0.033 0.000 0.925 11 T HN 0.512 nan 8.240 nan 0.000 0.498 12 F N 2.898 122.824 119.950 -0.039 0.000 2.206 12 F HA 0.455 4.974 4.527 -0.013 0.000 0.298 12 F C 1.546 177.314 175.800 -0.052 0.000 1.090 12 F CA -0.015 57.956 58.000 -0.047 0.000 1.323 12 F CB -0.526 38.435 39.000 -0.064 0.000 1.028 12 F HN 0.229 nan 8.300 nan 0.000 0.492 13 A N 1.062 124.000 122.820 0.197 0.000 2.561 13 A HA 0.023 4.333 4.320 -0.018 0.000 0.234 13 A C 1.094 178.682 177.584 0.007 0.000 1.055 13 A CA -0.108 51.990 52.037 0.103 0.000 0.756 13 A CB 0.084 19.118 19.000 0.057 0.000 0.986 13 A HN 0.522 nan 8.150 nan 0.000 0.505 14 R N 0.976 121.474 120.500 -0.004 0.000 2.334 14 R HA 0.211 4.540 4.340 -0.018 0.000 0.220 14 R C -0.774 175.522 176.300 -0.007 0.000 0.917 14 R CA 0.234 56.316 56.100 -0.029 0.000 1.073 14 R CB 0.071 30.349 30.300 -0.035 0.000 1.056 14 R HN 0.476 nan 8.270 nan 0.000 0.506 15 V N 0.862 120.780 119.914 0.005 0.000 2.760 15 V HA 0.074 4.184 4.120 -0.018 0.000 0.309 15 V C -0.890 175.207 176.094 0.006 0.000 1.077 15 V CA -1.233 61.071 62.300 0.007 0.000 0.910 15 V CB 2.591 34.422 31.823 0.013 0.000 1.008 15 V HN -0.054 nan 8.190 nan 0.000 0.424 16 D N 4.031 124.432 120.400 0.002 0.000 2.374 16 D HA 0.303 4.932 4.640 -0.018 0.000 0.240 16 D C 0.679 176.978 176.300 -0.003 0.000 1.229 16 D CA 0.147 54.148 54.000 0.001 0.000 0.895 16 D CB 1.097 41.896 40.800 -0.001 0.000 1.046 16 D HN 0.497 nan 8.370 nan 0.000 0.498 17 M N 2.472 122.074 119.600 0.003 0.000 2.501 17 M HA 0.123 4.592 4.480 -0.018 0.000 0.261 17 M C 1.968 178.268 176.300 -0.000 0.000 1.129 17 M CA 0.094 55.393 55.300 -0.002 0.000 1.126 17 M CB 0.320 32.928 32.600 0.014 0.000 1.359 17 M HN 0.441 nan 8.290 nan 0.000 0.471 18 A N 0.389 123.213 122.820 0.006 0.000 1.877 18 A HA -0.131 4.178 4.320 -0.018 0.000 0.216 18 A C 2.269 179.851 177.584 -0.002 0.000 1.186 18 A CA 2.128 54.169 52.037 0.006 0.000 0.620 18 A CB -0.763 18.243 19.000 0.010 0.000 0.822 18 A HN 0.408 nan 8.150 nan 0.000 0.443 19 S N 0.283 115.979 115.700 -0.006 0.000 2.359 19 S HA -0.165 4.294 4.470 -0.018 0.000 0.224 19 S C 1.795 176.383 174.600 -0.020 0.000 1.035 19 S CA 1.618 59.811 58.200 -0.011 0.000 1.018 19 S CB -0.458 62.735 63.200 -0.011 0.000 0.876 19 S HN 0.516 nan 8.310 nan 0.000 0.448 20 I N 2.044 122.598 120.570 -0.027 0.000 2.286 20 I HA -0.135 4.024 4.170 -0.018 0.000 0.248 20 I C 2.672 178.765 176.117 -0.040 0.000 1.115 20 I CA 1.234 62.509 61.300 -0.041 0.000 1.392 20 I CB -1.964 36.001 38.000 -0.059 0.000 1.065 20 I HN 0.233 nan 8.210 nan 0.000 0.418 21 A N 1.600 124.405 122.820 -0.026 0.000 1.855 21 A HA -0.129 4.180 4.320 -0.018 0.000 0.215 21 A C 2.406 179.979 177.584 -0.018 0.000 1.191 21 A CA 1.282 53.309 52.037 -0.017 0.000 0.613 21 A CB -0.807 18.195 19.000 0.003 0.000 0.829 21 A HN 0.333 nan 8.150 nan 0.000 0.442 22 I N -0.345 120.218 120.570 -0.012 0.000 2.163 22 I HA -0.305 3.854 4.170 -0.018 0.000 0.243 22 I C 2.596 178.700 176.117 -0.023 0.000 1.085 22 I CA 2.037 63.331 61.300 -0.010 0.000 1.347 22 I CB -0.313 37.684 38.000 -0.006 0.000 1.044 22 I HN 0.418 nan 8.210 nan 0.000 0.408 23 K N 1.244 121.625 120.400 -0.030 0.000 2.097 23 K HA -0.259 4.050 4.320 -0.018 0.000 0.206 23 K C 2.187 178.751 176.600 -0.059 0.000 1.049 23 K CA 1.573 57.836 56.287 -0.041 0.000 0.933 23 K CB 0.037 32.514 32.500 -0.039 0.000 0.717 23 K HN -0.045 nan 8.250 nan 0.000 0.442 24 K N 0.962 121.323 120.400 -0.065 0.000 2.057 24 K HA -0.028 4.281 4.320 -0.018 0.000 0.206 24 K C 1.919 178.450 176.600 -0.116 0.000 1.050 24 K CA 1.140 57.370 56.287 -0.095 0.000 0.935 24 K CB -0.163 32.282 32.500 -0.091 0.000 0.715 24 K HN 0.159 nan 8.250 nan 0.000 0.439 25 L N 0.428 121.608 121.223 -0.071 0.000 2.027 25 L HA -0.155 4.174 4.340 -0.018 0.000 0.206 25 L C 2.185 179.017 176.870 -0.064 0.000 1.074 25 L CA 1.450 56.260 54.840 -0.049 0.000 0.745 25 L CB -0.349 41.718 42.059 0.013 0.000 0.898 25 L HN 0.131 nan 8.230 nan 0.000 0.433 26 K N -0.245 120.125 120.400 -0.051 0.000 2.209 26 K HA -0.224 4.085 4.320 -0.018 0.000 0.204 26 K C 1.956 178.503 176.600 -0.088 0.000 1.048 26 K CA 1.164 57.420 56.287 -0.052 0.000 0.940 26 K CB -0.082 32.396 32.500 -0.036 0.000 0.729 26 K HN 0.357 nan 8.250 nan 0.000 0.451 27 E N 1.272 121.405 120.200 -0.112 0.000 2.047 27 E HA -0.154 4.186 4.350 -0.018 0.000 0.191 27 E C 1.956 178.435 176.600 -0.203 0.000 0.987 27 E CA 0.811 57.129 56.400 -0.137 0.000 0.799 27 E CB 0.076 29.695 29.700 -0.136 0.000 0.752 27 E HN 0.214 nan 8.360 nan 0.000 0.449 28 L N -0.149 120.895 121.223 -0.297 0.000 2.109 28 L HA -0.006 4.323 4.340 -0.018 0.000 0.207 28 L C 1.443 178.099 176.870 -0.357 0.000 1.086 28 L CA 0.577 55.115 54.840 -0.504 0.000 0.760 28 L CB 0.182 41.658 42.059 -0.972 0.000 0.910 28 L HN -0.037 nan 8.230 nan 0.000 0.437 29 S N -1.121 114.451 115.700 -0.214 0.000 2.389 29 S HA 0.335 4.794 4.470 -0.018 0.000 0.201 29 S C -1.972 172.579 174.600 -0.082 0.000 1.422 29 S CA -1.306 56.797 58.200 -0.162 0.000 1.216 29 S CB 0.835 63.939 63.200 -0.161 0.000 1.130 29 S HN -0.168 nan 8.310 nan 0.000 0.465 30 P HA -0.087 nan 4.420 nan 0.000 0.217 30 P C 0.662 177.948 177.300 -0.023 0.000 1.148 30 P CA 1.190 64.260 63.100 -0.050 0.000 0.834 30 P CB 0.106 31.775 31.700 -0.052 0.000 0.783 31 N N -1.290 117.402 118.700 -0.013 0.000 2.236 31 N HA 0.082 4.811 4.740 -0.018 0.000 0.196 31 N C 0.704 176.236 175.510 0.036 0.000 1.114 31 N CA -0.216 52.840 53.050 0.009 0.000 0.859 31 N CB 0.307 38.800 38.487 0.011 0.000 0.982 31 N HN 0.243 nan 8.380 nan 0.000 0.493 32 I N 1.635 122.235 120.570 0.050 0.000 2.813 32 I HA -0.091 4.068 4.170 -0.018 0.000 0.287 32 I C -0.009 176.146 176.117 0.064 0.000 1.196 32 I CA 0.161 61.519 61.300 0.096 0.000 1.421 32 I CB 0.577 38.660 38.000 0.139 0.000 1.365 32 I HN -0.176 nan 8.210 nan 0.000 0.591 33 K N 7.987 128.425 120.400 0.064 0.000 2.227 33 K HA 0.480 4.789 4.320 -0.018 0.000 0.280 33 K C -1.007 175.615 176.600 0.038 0.000 1.041 33 K CA -0.517 55.795 56.287 0.041 0.000 0.905 33 K CB 1.183 33.704 32.500 0.035 0.000 1.068 33 K HN 0.388 nan 8.250 nan 0.000 0.470 34 I N 4.265 124.851 120.570 0.027 0.000 2.545 34 I HA 0.428 4.587 4.170 -0.018 0.000 0.292 34 I C -0.410 175.717 176.117 0.017 0.000 1.040 34 I CA -0.900 60.414 61.300 0.023 0.000 1.068 34 I CB 1.578 39.590 38.000 0.021 0.000 1.251 34 I HN 0.474 nan 8.210 nan 0.000 0.424 35 I N 5.091 125.671 120.570 0.015 0.000 2.545 35 I HA 0.470 4.629 4.170 -0.018 0.000 0.292 35 I C 0.066 176.190 176.117 0.012 0.000 1.040 35 I CA -0.609 60.698 61.300 0.012 0.000 1.068 35 I CB 2.243 40.249 38.000 0.011 0.000 1.251 35 I HN 0.486 nan 8.210 nan 0.000 0.424 36 R N 3.618 124.124 120.500 0.011 0.000 2.787 36 R HA 0.754 5.083 4.340 -0.018 0.000 0.271 36 R C -0.756 175.550 176.300 0.011 0.000 0.993 36 R CA -1.046 55.060 56.100 0.011 0.000 0.993 36 R CB 2.756 33.063 30.300 0.010 0.000 1.155 36 R HN 0.465 nan 8.270 nan 0.000 0.486 37 K N 0.646 121.053 120.400 0.013 0.000 2.561 37 K HA 0.264 4.573 4.320 -0.018 0.000 0.254 37 K C -1.710 174.899 176.600 0.015 0.000 0.942 37 K CA -0.325 55.969 56.287 0.012 0.000 0.818 37 K CB 2.216 34.723 32.500 0.011 0.000 1.306 37 K HN 0.534 nan 8.250 nan 0.000 0.435 38 T N 2.841 117.403 114.554 0.015 0.000 2.797 38 T HA 0.528 4.867 4.350 -0.018 0.000 0.279 38 T C -0.544 174.167 174.700 0.018 0.000 0.991 38 T CA -0.701 61.410 62.100 0.018 0.000 0.979 38 T CB 1.217 70.095 68.868 0.016 0.000 0.943 38 T HN 0.415 nan 8.240 nan 0.000 0.444 39 V N 1.743 121.669 119.914 0.021 0.000 3.113 39 V HA 0.619 4.728 4.120 -0.018 0.000 0.316 39 V C -2.319 173.792 176.094 0.029 0.000 1.125 39 V CA -2.619 59.693 62.300 0.020 0.000 1.026 39 V CB 1.440 33.271 31.823 0.014 0.000 1.080 39 V HN 0.405 nan 8.190 nan 0.000 0.444 40 P HA 0.140 nan 4.420 nan 0.000 0.213 40 P C 0.607 177.954 177.300 0.078 0.000 1.170 40 P CA 2.198 65.331 63.100 0.054 0.000 0.898 40 P CB -0.038 31.689 31.700 0.045 0.000 0.787 41 G N -3.063 105.747 108.800 0.018 0.000 2.682 41 G HA2 0.297 4.246 3.960 -0.018 0.000 0.303 41 G HA3 0.297 4.246 3.960 -0.018 0.000 0.303 41 G C 0.192 175.022 174.900 -0.117 0.000 1.341 41 G CA -0.451 44.618 45.100 -0.051 0.000 0.784 41 G HN -0.124 nan 8.290 nan 0.000 0.497 42 I N 0.384 120.807 120.570 -0.244 0.000 2.121 42 I HA -0.190 3.969 4.170 -0.018 0.000 0.243 42 I C 2.556 178.610 176.117 -0.105 0.000 1.047 42 I CA 1.660 62.815 61.300 -0.242 0.000 1.308 42 I CB -0.357 37.397 38.000 -0.410 0.000 1.015 42 I HN 0.505 nan 8.210 nan 0.000 0.410 43 K N 0.178 120.512 120.400 -0.111 0.000 2.504 43 K HA -0.095 4.214 4.320 -0.018 0.000 0.195 43 K C 0.906 177.488 176.600 -0.030 0.000 1.036 43 K CA 0.710 56.963 56.287 -0.056 0.000 0.984 43 K CB -0.077 32.384 32.500 -0.065 0.000 0.788 43 K HN 0.457 nan 8.250 nan 0.000 0.488 44 D N 0.600 120.983 120.400 -0.029 0.000 2.360 44 D HA 0.035 4.664 4.640 -0.018 0.000 0.210 44 D C 1.776 178.078 176.300 0.003 0.000 1.047 44 D CA 0.199 54.193 54.000 -0.011 0.000 0.854 44 D CB 0.236 41.031 40.800 -0.008 0.000 0.936 44 D HN 0.121 nan 8.370 nan 0.000 0.514 45 L N 0.960 122.192 121.223 0.015 0.000 2.027 45 L HA -0.075 4.255 4.340 -0.018 0.000 0.206 45 L C -0.411 176.476 176.870 0.027 0.000 1.074 45 L CA 1.272 56.134 54.840 0.036 0.000 0.745 45 L CB -1.583 40.527 42.059 0.084 0.000 0.898 45 L HN -0.024 nan 8.230 nan 0.000 0.433 46 P HA -0.194 nan 4.420 nan 0.000 0.214 46 P C 1.838 179.137 177.300 -0.002 0.000 1.169 46 P CA 1.561 64.664 63.100 0.005 0.000 0.908 46 P CB -0.027 31.672 31.700 -0.002 0.000 0.791 47 V N -0.705 119.207 119.914 -0.003 0.000 2.626 47 V HA -0.174 3.935 4.120 -0.018 0.000 0.252 47 V C 2.379 178.473 176.094 -0.001 0.000 1.067 47 V CA 1.894 64.191 62.300 -0.005 0.000 1.081 47 V CB -1.885 29.935 31.823 -0.005 0.000 0.686 47 V HN 0.102 nan 8.190 nan 0.000 0.468 48 A N -0.682 122.140 122.820 0.003 0.000 1.897 48 A HA -0.194 4.115 4.320 -0.018 0.000 0.215 48 A C 2.346 179.933 177.584 0.005 0.000 1.181 48 A CA 1.959 53.999 52.037 0.005 0.000 0.620 48 A CB -1.006 18.000 19.000 0.010 0.000 0.821 48 A HN 0.571 nan 8.150 nan 0.000 0.443 49 C N -0.755 118.548 119.300 0.005 0.000 2.446 49 C HA -0.037 4.412 4.460 -0.018 0.000 0.277 49 C C 2.677 177.665 174.990 -0.004 0.000 1.275 49 C CA 1.330 60.349 59.018 0.002 0.000 1.727 49 C CB -0.947 26.793 27.740 0.000 0.000 2.010 49 C HN 0.719 nan 8.230 nan 0.000 0.486 50 K N 1.086 121.481 120.400 -0.008 0.000 2.057 50 K HA -0.161 4.148 4.320 -0.018 0.000 0.207 50 K C 2.022 178.617 176.600 -0.009 0.000 1.049 50 K CA 1.409 57.689 56.287 -0.012 0.000 0.931 50 K CB -0.090 32.401 32.500 -0.014 0.000 0.714 50 K HN 0.440 nan 8.250 nan 0.000 0.440 51 K N 0.214 120.611 120.400 -0.006 0.000 2.097 51 K HA -0.145 4.164 4.320 -0.018 0.000 0.206 51 K C 2.013 178.612 176.600 -0.003 0.000 1.049 51 K CA 1.023 57.308 56.287 -0.004 0.000 0.933 51 K CB -0.083 32.416 32.500 -0.002 0.000 0.717 51 K HN 0.036 nan 8.250 nan 0.000 0.442 52 L N 0.910 122.132 121.223 -0.001 0.000 2.056 52 L HA -0.126 4.203 4.340 -0.018 0.000 0.207 52 L C 2.017 178.886 176.870 -0.002 0.000 1.078 52 L CA 1.528 56.368 54.840 0.000 0.000 0.749 52 L CB -0.505 41.556 42.059 0.003 0.000 0.901 52 L HN 0.140 nan 8.230 nan 0.000 0.433 53 L N -1.282 119.938 121.223 -0.005 0.000 2.093 53 L HA -0.194 4.135 4.340 -0.018 0.000 0.208 53 L C 2.229 179.093 176.870 -0.010 0.000 1.085 53 L CA 1.306 56.141 54.840 -0.008 0.000 0.755 53 L CB -0.378 41.673 42.059 -0.013 0.000 0.904 53 L HN 0.325 nan 8.230 nan 0.000 0.435 54 E N -0.685 119.509 120.200 -0.010 0.000 2.307 54 E HA -0.062 4.278 4.350 -0.018 0.000 0.195 54 E C 1.563 178.159 176.600 -0.007 0.000 0.975 54 E CA 0.385 56.779 56.400 -0.010 0.000 0.878 54 E CB 0.342 30.035 29.700 -0.011 0.000 0.845 54 E HN 0.501 nan 8.360 nan 0.000 0.488 55 E N 0.121 120.318 120.200 -0.005 0.000 2.447 55 E HA 0.024 4.363 4.350 -0.018 0.000 0.204 55 E C 0.796 177.395 176.600 -0.002 0.000 0.977 55 E CA 0.219 56.616 56.400 -0.004 0.000 0.950 55 E CB 0.633 30.331 29.700 -0.003 0.000 0.975 55 E HN -0.011 nan 8.360 nan 0.000 0.496 56 E N -0.259 119.940 120.200 -0.001 0.000 2.583 56 E HA 0.139 4.478 4.350 -0.018 0.000 0.213 56 E C 0.790 177.390 176.600 0.000 0.000 0.989 56 E CA 0.230 56.630 56.400 0.000 0.000 0.991 56 E CB 1.171 30.872 29.700 0.002 0.000 1.040 56 E HN 0.282 nan 8.360 nan 0.000 0.481 57 G N 1.494 110.292 108.800 -0.002 0.000 2.179 57 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.257 57 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.257 57 G C 0.521 175.418 174.900 -0.004 0.000 1.010 57 G CA 0.381 45.479 45.100 -0.003 0.000 0.736 57 G HN 0.327 nan 8.290 nan 0.000 0.513 58 C N 0.845 120.144 119.300 -0.003 0.000 2.637 58 C HA 0.296 4.745 4.460 -0.018 0.000 0.418 58 C C 1.704 176.689 174.990 -0.008 0.000 1.319 58 C CA 0.014 59.031 59.018 -0.002 0.000 1.949 58 C CB 0.565 28.306 27.740 0.002 0.000 2.639 58 C HN 0.532 nan 8.230 nan 0.000 0.594 59 D N 0.845 121.237 120.400 -0.014 0.000 2.249 59 D HA 0.143 4.772 4.640 -0.018 0.000 0.205 59 D C 0.388 176.680 176.300 -0.013 0.000 0.962 59 D CA 1.169 55.154 54.000 -0.025 0.000 0.860 59 D CB 0.517 41.285 40.800 -0.053 0.000 0.955 59 D HN 0.620 nan 8.370 nan 0.000 0.505 60 I N -0.205 120.362 120.570 -0.005 0.000 2.984 60 I HA 0.237 4.396 4.170 -0.018 0.000 0.303 60 I C -1.958 174.166 176.117 0.011 0.000 1.381 60 I CA -0.707 60.600 61.300 0.011 0.000 0.988 60 I CB 2.549 40.554 38.000 0.007 0.000 1.307 60 I HN -0.400 nan 8.210 nan 0.000 0.460 61 V N 5.769 125.691 119.914 0.013 0.000 2.925 61 V HA 0.517 4.627 4.120 -0.018 0.000 0.311 61 V C -0.561 175.533 176.094 0.001 0.000 1.104 61 V CA -0.588 61.716 62.300 0.008 0.000 0.954 61 V CB 2.158 33.983 31.823 0.004 0.000 1.022 61 V HN 0.622 nan 8.190 nan 0.000 0.427 62 M N 3.394 122.997 119.600 0.004 0.000 2.205 62 M HA 0.713 5.182 4.480 -0.018 0.000 0.344 62 M C -0.266 176.040 176.300 0.010 0.000 1.085 62 M CA -0.497 54.801 55.300 -0.003 0.000 1.001 62 M CB 1.874 34.480 32.600 0.011 0.000 1.626 62 M HN 0.731 nan 8.290 nan 0.000 0.442 63 A N 5.590 128.412 122.820 0.004 0.000 2.273 63 A HA 0.766 5.076 4.320 -0.018 0.000 0.315 63 A C -0.861 176.800 177.584 0.128 0.000 1.256 63 A CA -0.660 51.412 52.037 0.059 0.000 0.851 63 A CB 0.433 19.459 19.000 0.044 0.000 1.172 63 A HN 0.899 nan 8.150 nan 0.000 0.508 64 L N 3.035 124.344 121.223 0.142 0.000 2.305 64 L HA 0.767 5.096 4.340 -0.018 0.000 0.284 64 L C 0.538 177.493 176.870 0.142 0.000 1.013 64 L CA -0.390 54.544 54.840 0.156 0.000 0.819 64 L CB 1.720 43.828 42.059 0.083 0.000 1.227 64 L HN 0.795 nan 8.230 nan 0.000 0.417 65 G N 3.253 112.141 108.800 0.145 0.000 2.690 65 G HA2 0.691 4.640 3.960 -0.018 0.000 0.291 65 G HA3 0.691 4.640 3.960 -0.018 0.000 0.291 65 G C -1.602 173.125 174.900 -0.287 0.000 1.403 65 G CA -0.538 44.445 45.100 -0.196 0.000 0.864 65 G HN 0.462 nan 8.290 nan 0.000 0.480 66 M N 1.607 121.030 119.600 -0.296 0.000 2.073 66 M HA 0.379 4.848 4.480 -0.018 0.000 0.261 66 M C -2.908 173.257 176.300 -0.226 0.000 0.928 66 M CA -1.597 53.580 55.300 -0.204 0.000 1.006 66 M CB 2.262 34.850 32.600 -0.020 0.000 1.893 66 M HN 0.180 nan 8.290 nan 0.000 0.440 67 P HA 0.231 nan 4.420 nan 0.000 0.271 67 P C 0.077 177.331 177.300 -0.077 0.000 1.216 67 P CA 0.053 62.953 63.100 -0.332 0.000 0.776 67 P CB 0.795 32.224 31.700 -0.451 0.000 0.881 68 G N 1.872 110.692 108.800 0.033 0.000 2.611 68 G HA2 0.034 3.983 3.960 -0.018 0.000 0.273 68 G HA3 0.034 3.983 3.960 -0.018 0.000 0.273 68 G C 0.738 175.698 174.900 0.100 0.000 1.305 68 G CA -0.413 44.778 45.100 0.151 0.000 1.010 68 G HN 0.374 nan 8.290 nan 0.000 0.509 69 K N 0.111 120.572 120.400 0.102 0.000 2.001 69 K HA 0.056 4.365 4.320 -0.018 0.000 0.208 69 K C 1.807 178.457 176.600 0.082 0.000 1.048 69 K CA 0.841 57.184 56.287 0.093 0.000 0.932 69 K CB -0.454 32.092 32.500 0.076 0.000 0.715 69 K HN 0.547 nan 8.250 nan 0.000 0.437 70 A N 2.910 125.773 122.820 0.071 0.000 2.639 70 A HA -0.153 4.156 4.320 -0.018 0.000 0.229 70 A C 1.429 179.046 177.584 0.055 0.000 1.062 70 A CA 0.659 52.730 52.037 0.057 0.000 0.761 70 A CB 0.177 19.209 19.000 0.053 0.000 0.988 70 A HN 0.490 nan 8.150 nan 0.000 0.510 71 E N 2.572 122.799 120.200 0.044 0.000 2.047 71 E HA -0.280 4.059 4.350 -0.018 0.000 0.191 71 E C 1.559 178.183 176.600 0.039 0.000 0.987 71 E CA 1.964 58.389 56.400 0.041 0.000 0.799 71 E CB -0.588 29.130 29.700 0.030 0.000 0.752 71 E HN 0.890 nan 8.360 nan 0.000 0.449 72 K N 0.609 121.027 120.400 0.031 0.000 2.211 72 K HA -0.142 4.167 4.320 -0.018 0.000 0.204 72 K C 1.359 177.968 176.600 0.014 0.000 1.047 72 K CA 1.590 57.891 56.287 0.024 0.000 0.935 72 K CB -0.096 32.415 32.500 0.018 0.000 0.728 72 K HN -0.055 nan 8.250 nan 0.000 0.452 73 D N 1.613 122.021 120.400 0.013 0.000 2.178 73 D HA -0.068 4.561 4.640 -0.018 0.000 0.202 73 D C 1.556 177.860 176.300 0.006 0.000 0.974 73 D CA 1.020 55.007 54.000 -0.022 0.000 0.841 73 D CB 0.055 40.849 40.800 -0.009 0.000 0.953 73 D HN 0.333 nan 8.370 nan 0.000 0.478 74 K N 0.260 120.697 120.400 0.061 0.000 2.148 74 K HA -0.034 4.275 4.320 -0.018 0.000 0.204 74 K C 2.063 178.730 176.600 0.113 0.000 1.050 74 K CA 0.447 56.801 56.287 0.112 0.000 0.942 74 K CB 0.148 32.708 32.500 0.100 0.000 0.724 74 K HN 0.019 nan 8.250 nan 0.000 0.446 75 V N 0.871 120.833 119.914 0.080 0.000 2.323 75 V HA -0.279 3.830 4.120 -0.018 0.000 0.244 75 V C 2.410 178.564 176.094 0.099 0.000 1.041 75 V CA 1.430 63.794 62.300 0.107 0.000 1.025 75 V CB -0.427 31.438 31.823 0.069 0.000 0.656 75 V HN 0.407 nan 8.190 nan 0.000 0.451 76 C N 0.341 119.657 119.300 0.026 0.000 2.413 76 C HA -0.135 4.315 4.460 -0.018 0.000 0.276 76 C C 3.121 178.106 174.990 -0.007 0.000 1.248 76 C CA 0.906 59.909 59.018 -0.025 0.000 1.742 76 C CB -1.328 26.348 27.740 -0.106 0.000 2.017 76 C HN 0.638 nan 8.230 nan 0.000 0.481 77 A N 0.017 122.843 122.820 0.009 0.000 1.865 77 A HA -0.280 4.029 4.320 -0.018 0.000 0.217 77 A C 1.909 179.635 177.584 0.237 0.000 1.191 77 A CA 2.419 54.504 52.037 0.079 0.000 0.623 77 A CB -1.165 17.889 19.000 0.091 0.000 0.826 77 A HN 0.757 nan 8.150 nan 0.000 0.444 78 H N 0.323 119.462 119.070 0.116 0.000 2.353 78 H HA -0.136 4.417 4.556 -0.005 0.000 0.298 78 H C 1.867 177.239 175.328 0.072 0.000 1.103 78 H CA 2.218 58.325 56.048 0.099 0.000 1.293 78 H CB -0.218 29.586 29.762 0.070 0.000 1.372 78 H HN 0.673 nan 8.280 nan 0.000 0.501 79 E N -0.232 119.940 120.200 -0.047 0.000 2.106 79 E HA -0.090 4.249 4.350 -0.018 0.000 0.192 79 E C 2.449 179.011 176.600 -0.064 0.000 0.984 79 E CA 0.739 57.063 56.400 -0.127 0.000 0.806 79 E CB -0.149 29.521 29.700 -0.049 0.000 0.750 79 E HN 0.595 nan 8.360 nan 0.000 0.458 80 A N 1.263 124.097 122.820 0.023 0.000 1.902 80 A HA -0.166 4.143 4.320 -0.018 0.000 0.217 80 A C 2.358 179.999 177.584 0.095 0.000 1.181 80 A CA 1.588 53.675 52.037 0.082 0.000 0.623 80 A CB -0.463 18.628 19.000 0.152 0.000 0.818 80 A HN 0.119 nan 8.150 nan 0.000 0.443 81 S N -0.079 115.690 115.700 0.115 0.000 2.382 81 S HA -0.070 4.389 4.470 -0.018 0.000 0.228 81 S C 1.783 176.347 174.600 -0.060 0.000 1.027 81 S CA 1.288 59.486 58.200 -0.004 0.000 0.991 81 S CB -0.414 62.804 63.200 0.030 0.000 0.823 81 S HN 0.502 nan 8.310 nan 0.000 0.469 82 L N 0.904 122.065 121.223 -0.103 0.000 2.093 82 L HA -0.066 4.263 4.340 -0.018 0.000 0.208 82 L C 2.742 179.564 176.870 -0.079 0.000 1.085 82 L CA 1.185 55.951 54.840 -0.124 0.000 0.755 82 L CB -1.065 40.867 42.059 -0.210 0.000 0.904 82 L HN 0.428 nan 8.230 nan 0.000 0.435 83 G N 0.056 108.820 108.800 -0.060 0.000 2.418 83 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.217 83 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.217 83 G C 1.613 176.490 174.900 -0.039 0.000 1.158 83 G CA 0.437 45.513 45.100 -0.041 0.000 0.771 83 G HN 0.224 nan 8.290 nan 0.000 0.545 84 L N -0.695 120.503 121.223 -0.042 0.000 2.056 84 L HA -0.033 4.296 4.340 -0.018 0.000 0.207 84 L C 2.832 179.662 176.870 -0.066 0.000 1.078 84 L CA 1.109 55.915 54.840 -0.056 0.000 0.749 84 L CB -0.361 41.642 42.059 -0.092 0.000 0.901 84 L HN 0.228 nan 8.230 nan 0.000 0.433 85 M N 0.058 119.617 119.600 -0.069 0.000 2.086 85 M HA -0.181 4.288 4.480 -0.018 0.000 0.261 85 M C 2.109 178.373 176.300 -0.061 0.000 1.067 85 M CA 1.869 57.130 55.300 -0.065 0.000 1.116 85 M CB -0.341 32.225 32.600 -0.056 0.000 1.348 85 M HN 0.071 nan 8.290 nan 0.000 0.407 86 L N -0.976 120.215 121.223 -0.053 0.000 2.093 86 L HA -0.130 4.200 4.340 -0.018 0.000 0.208 86 L C 2.490 179.333 176.870 -0.046 0.000 1.085 86 L CA 1.011 55.823 54.840 -0.047 0.000 0.755 86 L CB -1.114 40.920 42.059 -0.042 0.000 0.904 86 L HN 0.378 nan 8.230 nan 0.000 0.435 87 A N -0.342 122.451 122.820 -0.045 0.000 1.933 87 A HA -0.250 4.059 4.320 -0.018 0.000 0.218 87 A C 2.237 179.790 177.584 -0.050 0.000 1.175 87 A CA 1.568 53.581 52.037 -0.041 0.000 0.628 87 A CB -0.413 18.567 19.000 -0.034 0.000 0.814 87 A HN 0.466 nan 8.150 nan 0.000 0.444 88 Q N -0.498 119.263 119.800 -0.065 0.000 2.046 88 Q HA -0.047 4.282 4.340 -0.018 0.000 0.200 88 Q C 2.053 177.996 176.000 -0.095 0.000 0.975 88 Q CA 1.398 57.146 55.803 -0.091 0.000 0.836 88 Q CB -0.301 28.365 28.738 -0.120 0.000 0.896 88 Q HN 0.676 nan 8.270 nan 0.000 0.428 89 L N -0.155 121.018 121.223 -0.082 0.000 2.201 89 L HA -0.142 4.187 4.340 -0.018 0.000 0.212 89 L C 2.229 179.065 176.870 -0.057 0.000 1.105 89 L CA 0.848 55.645 54.840 -0.072 0.000 0.775 89 L CB -0.241 41.782 42.059 -0.059 0.000 0.913 89 L HN 0.334 nan 8.230 nan 0.000 0.440 90 M N -1.086 118.485 119.600 -0.049 0.000 2.558 90 M HA -0.048 4.421 4.480 -0.018 0.000 0.255 90 M C 1.751 178.029 176.300 -0.038 0.000 1.113 90 M CA 1.442 56.718 55.300 -0.039 0.000 1.097 90 M CB -0.139 32.441 32.600 -0.033 0.000 1.426 90 M HN 0.345 nan 8.290 nan 0.000 0.488 91 T N -5.135 109.392 114.554 -0.046 0.000 2.975 91 T HA 0.231 4.570 4.350 -0.018 0.000 0.261 91 T C 0.500 175.171 174.700 -0.049 0.000 0.984 91 T CA -0.243 61.833 62.100 -0.041 0.000 0.911 91 T CB -0.233 68.612 68.868 -0.037 0.000 1.127 91 T HN 0.444 nan 8.240 nan 0.000 0.514 92 N N 1.100 119.760 118.700 -0.067 0.000 2.747 92 N HA -0.139 4.590 4.740 -0.018 0.000 0.249 92 N C -1.092 174.367 175.510 -0.085 0.000 1.107 92 N CA 0.506 53.508 53.050 -0.080 0.000 0.707 92 N CB -0.621 37.833 38.487 -0.055 0.000 1.054 92 N HN 0.573 nan 8.380 nan 0.000 0.555 93 K N 0.171 120.515 120.400 -0.093 0.000 2.422 93 K HA 0.346 4.655 4.320 -0.018 0.000 0.251 93 K C -0.747 175.802 176.600 -0.086 0.000 0.933 93 K CA -0.715 55.536 56.287 -0.059 0.000 0.798 93 K CB 1.628 34.114 32.500 -0.024 0.000 1.238 93 K HN 0.088 nan 8.250 nan 0.000 0.428 94 H N 2.111 121.157 119.070 -0.040 0.000 2.732 94 H HA 0.233 4.780 4.556 -0.014 0.000 0.351 94 H C -0.302 174.996 175.328 -0.049 0.000 1.090 94 H CA 0.451 56.473 56.048 -0.043 0.000 1.431 94 H CB 0.822 30.561 29.762 -0.039 0.000 1.447 94 H HN 0.336 nan 8.280 nan 0.000 0.582 95 I N 4.945 125.553 120.570 0.063 0.000 2.448 95 I HA 0.057 4.217 4.170 -0.018 0.000 0.281 95 I C -0.268 175.830 176.117 -0.031 0.000 1.027 95 I CA -0.662 60.638 61.300 0.000 0.000 1.111 95 I CB 1.391 39.369 38.000 -0.036 0.000 1.236 95 I HN 0.283 nan 8.210 nan 0.000 0.452 96 I N 5.999 126.536 120.570 -0.055 0.000 2.363 96 I HA 0.096 4.255 4.170 -0.018 0.000 0.292 96 I C 0.727 176.714 176.117 -0.217 0.000 1.075 96 I CA 0.181 61.390 61.300 -0.151 0.000 1.333 96 I CB 0.360 38.273 38.000 -0.144 0.000 1.415 96 I HN 0.660 nan 8.210 nan 0.000 0.502 97 E N 6.309 126.332 120.200 -0.296 0.000 2.180 97 E HA 0.276 4.615 4.350 -0.018 0.000 0.283 97 E C -1.047 175.349 176.600 -0.339 0.000 1.061 97 E CA -0.304 55.870 56.400 -0.375 0.000 0.861 97 E CB 0.882 30.272 29.700 -0.517 0.000 1.056 97 E HN 0.382 nan 8.360 nan 0.000 0.407 98 V N 7.514 127.347 119.914 -0.135 0.000 2.235 98 V HA 0.297 4.407 4.120 -0.018 0.000 0.266 98 V C -0.498 175.798 176.094 0.338 0.000 1.055 98 V CA -0.443 61.903 62.300 0.075 0.000 0.844 98 V CB -0.369 31.518 31.823 0.106 0.000 1.097 98 V HN 0.617 nan 8.190 nan 0.000 0.453 99 F N 2.101 122.072 119.950 0.035 0.000 2.450 99 F HA 0.695 5.209 4.527 -0.022 0.000 0.332 99 F C -0.035 175.800 175.800 0.059 0.000 1.093 99 F CA -1.225 56.780 58.000 0.008 0.000 1.003 99 F CB 2.474 41.465 39.000 -0.015 0.000 1.151 99 F HN 0.099 nan 8.300 nan 0.000 0.474 100 V N 2.724 122.737 119.914 0.165 0.000 2.447 100 V HA 0.203 4.312 4.120 -0.018 0.000 0.292 100 V C -0.796 175.348 176.094 0.084 0.000 1.021 100 V CA -0.866 61.529 62.300 0.159 0.000 0.850 100 V CB 1.271 33.150 31.823 0.093 0.000 1.005 100 V HN 0.623 nan 8.190 nan 0.000 0.426 101 H N 2.169 121.300 119.070 0.102 0.000 2.582 101 H HA 0.281 4.825 4.556 -0.020 0.000 0.345 101 H C 1.164 176.545 175.328 0.088 0.000 1.104 101 H CA -0.281 55.817 56.048 0.083 0.000 1.390 101 H CB 1.130 30.948 29.762 0.094 0.000 1.461 101 H HN 0.624 nan 8.280 nan 0.000 0.551 102 E N 1.669 121.972 120.200 0.173 0.000 2.204 102 E HA -0.169 4.170 4.350 -0.018 0.000 0.195 102 E C 0.614 177.302 176.600 0.147 0.000 0.990 102 E CA 1.027 57.509 56.400 0.136 0.000 0.821 102 E CB 0.141 29.903 29.700 0.103 0.000 0.750 102 E HN 0.640 nan 8.360 nan 0.000 0.477 103 D N 1.130 121.630 120.400 0.166 0.000 2.311 103 D HA -0.146 4.483 4.640 -0.018 0.000 0.212 103 D C 1.369 177.753 176.300 0.140 0.000 0.972 103 D CA 0.853 54.932 54.000 0.133 0.000 0.887 103 D CB -0.157 40.712 40.800 0.115 0.000 0.915 103 D HN 0.368 nan 8.370 nan 0.000 0.497 104 E N 0.144 120.457 120.200 0.188 0.000 2.216 104 E HA 0.117 4.456 4.350 -0.018 0.000 0.192 104 E C 0.785 177.556 176.600 0.286 0.000 0.988 104 E CA 0.329 56.876 56.400 0.245 0.000 0.834 104 E CB 0.278 30.155 29.700 0.296 0.000 0.772 104 E HN 0.152 nan 8.360 nan 0.000 0.479 105 A N 0.919 123.872 122.820 0.221 0.000 2.282 105 A HA 0.283 4.592 4.320 -0.018 0.000 0.319 105 A C 0.400 178.070 177.584 0.144 0.000 1.121 105 A CA -0.439 51.724 52.037 0.210 0.000 0.836 105 A CB 0.856 19.960 19.000 0.173 0.000 1.146 105 A HN -0.036 nan 8.150 nan 0.000 0.494 106 K N 0.058 120.531 120.400 0.122 0.000 2.367 106 K HA 0.120 4.429 4.320 -0.018 0.000 0.194 106 K C -0.430 176.208 176.600 0.062 0.000 1.027 106 K CA 0.784 57.117 56.287 0.077 0.000 1.075 106 K CB 0.215 32.748 32.500 0.056 0.000 0.845 106 K HN 0.896 nan 8.250 nan 0.000 0.529 107 D N -1.555 118.888 120.400 0.071 0.000 2.713 107 D HA 0.045 4.674 4.640 -0.018 0.000 0.306 107 D C -0.526 175.814 176.300 0.066 0.000 1.299 107 D CA -0.483 53.551 54.000 0.056 0.000 0.823 107 D CB 0.587 41.411 40.800 0.040 0.000 1.353 107 D HN -0.338 nan 8.370 nan 0.000 0.447 108 D N -0.199 120.232 120.400 0.052 0.000 2.224 108 D HA -0.032 4.597 4.640 -0.018 0.000 0.205 108 D C 1.610 177.950 176.300 0.067 0.000 0.965 108 D CA 1.062 55.094 54.000 0.054 0.000 0.852 108 D CB 0.207 41.028 40.800 0.036 0.000 0.947 108 D HN 0.298 nan 8.370 nan 0.000 0.494 109 K N 0.394 120.831 120.400 0.062 0.000 2.057 109 K HA -0.107 4.202 4.320 -0.018 0.000 0.206 109 K C 2.014 178.685 176.600 0.118 0.000 1.050 109 K CA 0.865 57.196 56.287 0.073 0.000 0.935 109 K CB 0.049 32.574 32.500 0.041 0.000 0.715 109 K HN 0.132 nan 8.250 nan 0.000 0.439 110 E N 0.922 121.187 120.200 0.109 0.000 2.107 110 E HA -0.172 4.168 4.350 -0.018 0.000 0.191 110 E C 2.005 178.741 176.600 0.227 0.000 0.982 110 E CA 0.490 56.989 56.400 0.165 0.000 0.809 110 E CB 0.086 29.865 29.700 0.133 0.000 0.756 110 E HN 0.088 nan 8.360 nan 0.000 0.459 111 L N 1.870 123.187 121.223 0.156 0.000 2.046 111 L HA -0.193 4.136 4.340 -0.018 0.000 0.208 111 L C 2.053 178.989 176.870 0.111 0.000 1.077 111 L CA 2.273 57.190 54.840 0.128 0.000 0.747 111 L CB -0.585 41.532 42.059 0.096 0.000 0.896 111 L HN 0.237 nan 8.230 nan 0.000 0.432 112 D N -1.589 118.879 120.400 0.114 0.000 2.117 112 D HA -0.294 4.336 4.640 -0.018 0.000 0.197 112 D C 2.020 178.381 176.300 0.102 0.000 0.987 112 D CA 1.428 55.481 54.000 0.088 0.000 0.829 112 D CB -0.341 40.510 40.800 0.084 0.000 0.961 112 D HN 0.568 nan 8.370 nan 0.000 0.460 113 W N 1.652 122.941 121.300 -0.017 0.000 2.354 113 W HA -0.151 4.498 4.660 -0.018 0.000 0.315 113 W C 2.257 178.735 176.519 -0.069 0.000 1.206 113 W CA 0.992 58.318 57.345 -0.031 0.000 1.290 113 W CB -0.663 28.787 29.460 -0.018 0.000 1.152 113 W HN -0.055 nan 8.180 nan 0.000 0.489 114 L N 1.248 122.548 121.223 0.127 0.000 2.012 114 L HA -0.194 4.136 4.340 -0.018 0.000 0.210 114 L C 2.217 178.920 176.870 -0.278 0.000 1.073 114 L CA 2.716 57.444 54.840 -0.187 0.000 0.748 114 L CB -1.690 40.336 42.059 -0.056 0.000 0.891 114 L HN 0.202 nan 8.230 nan 0.000 0.431 115 A N -0.032 122.713 122.820 -0.125 0.000 1.877 115 A HA -0.245 4.065 4.320 -0.018 0.000 0.216 115 A C 2.286 179.789 177.584 -0.135 0.000 1.186 115 A CA 1.885 53.870 52.037 -0.087 0.000 0.620 115 A CB -0.421 18.567 19.000 -0.020 0.000 0.822 115 A HN 0.488 nan 8.150 nan 0.000 0.443 116 K N -1.152 119.143 120.400 -0.176 0.000 2.057 116 K HA -0.096 4.213 4.320 -0.018 0.000 0.206 116 K C 2.387 178.819 176.600 -0.280 0.000 1.050 116 K CA 1.036 57.211 56.287 -0.187 0.000 0.935 116 K CB -0.152 32.249 32.500 -0.165 0.000 0.715 116 K HN 0.152 nan 8.250 nan 0.000 0.439 117 R N 1.512 121.716 120.500 -0.493 0.000 2.081 117 R HA -0.085 4.244 4.340 -0.018 0.000 0.235 117 R C 2.133 178.218 176.300 -0.358 0.000 1.131 117 R CA 1.489 57.249 56.100 -0.567 0.000 0.960 117 R CB -0.310 29.356 30.300 -1.056 0.000 0.856 117 R HN 0.105 nan 8.270 nan 0.000 0.436 118 R N -0.100 120.216 120.500 -0.307 0.000 2.075 118 R HA -0.015 4.314 4.340 -0.018 0.000 0.232 118 R C 2.082 178.334 176.300 -0.080 0.000 1.126 118 R CA 1.526 57.513 56.100 -0.187 0.000 0.963 118 R CB -0.344 29.893 30.300 -0.105 0.000 0.858 118 R HN 0.216 nan 8.270 nan 0.000 0.435 119 A N 0.899 123.687 122.820 -0.053 0.000 1.858 119 A HA -0.249 4.060 4.320 -0.018 0.000 0.216 119 A C 2.082 179.660 177.584 -0.011 0.000 1.190 119 A CA 1.784 53.827 52.037 0.009 0.000 0.617 119 A CB -0.782 18.211 19.000 -0.013 0.000 0.827 119 A HN 0.628 nan 8.150 nan 0.000 0.443 120 E N -0.093 120.062 120.200 -0.077 0.000 2.085 120 E HA -0.246 4.093 4.350 -0.018 0.000 0.194 120 E C 1.879 178.435 176.600 -0.073 0.000 0.994 120 E CA 1.474 57.826 56.400 -0.081 0.000 0.801 120 E CB -0.222 29.407 29.700 -0.118 0.000 0.743 120 E HN 0.727 nan 8.360 nan 0.000 0.453 121 E N -0.543 119.593 120.200 -0.107 0.000 2.110 121 E HA -0.186 4.153 4.350 -0.018 0.000 0.193 121 E C 2.115 178.673 176.600 -0.069 0.000 0.988 121 E CA 0.826 57.162 56.400 -0.106 0.000 0.804 121 E CB -0.115 29.481 29.700 -0.175 0.000 0.745 121 E HN 0.442 nan 8.360 nan 0.000 0.458 122 H N -0.256 118.809 119.070 -0.007 0.000 2.502 122 H HA 0.107 4.653 4.556 -0.016 0.000 0.283 122 H C 1.926 177.253 175.328 -0.001 0.000 1.015 122 H CA 0.937 56.991 56.048 0.010 0.000 1.298 122 H CB 0.082 29.846 29.762 0.003 0.000 1.411 122 H HN 0.158 nan 8.280 nan 0.000 0.556 123 A N 0.844 123.717 122.820 0.088 0.000 1.969 123 A HA -0.131 4.178 4.320 -0.018 0.000 0.218 123 A C 2.242 179.819 177.584 -0.012 0.000 1.169 123 A CA 1.230 53.286 52.037 0.031 0.000 0.635 123 A CB -0.136 18.859 19.000 -0.010 0.000 0.810 123 A HN 0.421 nan 8.150 nan 0.000 0.445 124 E N -0.134 120.034 120.200 -0.053 0.000 2.107 124 E HA -0.125 4.214 4.350 -0.018 0.000 0.191 124 E C 1.517 177.995 176.600 -0.202 0.000 0.982 124 E CA 0.743 57.011 56.400 -0.219 0.000 0.809 124 E CB -0.165 29.447 29.700 -0.146 0.000 0.756 124 E HN 0.510 nan 8.360 nan 0.000 0.459 125 N N 0.676 119.434 118.700 0.098 0.000 2.166 125 N HA -0.118 4.611 4.740 -0.018 0.000 0.186 125 N C 1.938 177.524 175.510 0.125 0.000 1.019 125 N CA 0.717 53.909 53.050 0.237 0.000 0.856 125 N CB -0.140 38.519 38.487 0.286 0.000 0.993 125 N HN 0.006 nan 8.380 nan 0.000 0.426 126 V N 0.905 120.865 119.914 0.076 0.000 2.295 126 V HA -0.246 3.863 4.120 -0.018 0.000 0.246 126 V C 2.086 178.220 176.094 0.067 0.000 1.049 126 V CA 1.460 63.789 62.300 0.048 0.000 1.024 126 V CB -0.729 31.125 31.823 0.053 0.000 0.648 126 V HN 0.269 nan 8.190 nan 0.000 0.447 127 Y N 0.458 120.722 120.300 -0.060 0.000 2.053 127 Y HA -0.329 4.210 4.550 -0.018 0.000 0.277 127 Y C 2.435 178.395 175.900 0.100 0.000 1.159 127 Y CA 1.939 60.035 58.100 -0.006 0.000 1.125 127 Y CB -0.743 37.550 38.460 -0.278 0.000 0.969 127 Y HN 0.320 nan 8.280 nan 0.000 0.492 128 Y N 0.071 120.395 120.300 0.040 0.000 2.165 128 Y HA -0.248 4.290 4.550 -0.019 0.000 0.286 128 Y C 2.552 178.405 175.900 -0.079 0.000 1.155 128 Y CA 1.450 59.522 58.100 -0.046 0.000 1.164 128 Y CB -1.152 37.414 38.460 0.177 0.000 0.978 128 Y HN 0.187 nan 8.280 nan 0.000 0.513 129 L N -1.435 119.830 121.223 0.069 0.000 2.083 129 L HA -0.222 4.108 4.340 -0.018 0.000 0.209 129 L C 2.082 178.871 176.870 -0.135 0.000 1.083 129 L CA 0.742 55.551 54.840 -0.052 0.000 0.752 129 L CB -0.476 41.505 42.059 -0.130 0.000 0.899 129 L HN 0.213 nan 8.230 nan 0.000 0.433 130 L N -1.735 119.362 121.223 -0.210 0.000 2.095 130 L HA -0.070 4.259 4.340 -0.018 0.000 0.204 130 L C 1.762 178.198 176.870 -0.723 0.000 1.080 130 L CA 1.954 56.493 54.840 -0.501 0.000 0.759 130 L CB -0.359 41.302 42.059 -0.663 0.000 0.914 130 L HN 0.089 nan 8.230 nan 0.000 0.439 131 F N -2.706 117.083 119.950 -0.269 0.000 2.667 131 F HA 0.284 4.801 4.527 -0.017 0.000 0.288 131 F C 1.282 176.978 175.800 -0.174 0.000 1.086 131 F CA -0.162 57.690 58.000 -0.246 0.000 1.297 131 F CB 0.242 39.026 39.000 -0.360 0.000 1.059 131 F HN -0.321 nan 8.300 nan 0.000 0.624 132 K N 1.807 122.215 120.400 0.014 0.000 3.163 132 K HA 0.310 4.619 4.320 -0.018 0.000 0.186 132 K C -2.179 174.487 176.600 0.109 0.000 1.111 132 K CA -1.948 54.391 56.287 0.087 0.000 0.918 132 K CB 0.228 32.819 32.500 0.151 0.000 1.059 132 K HN -0.051 nan 8.250 nan 0.000 0.558 133 P HA -0.179 nan 4.420 nan 0.000 0.218 133 P C 0.517 177.836 177.300 0.032 0.000 1.146 133 P CA 1.200 64.321 63.100 0.035 0.000 0.813 133 P CB 0.466 32.165 31.700 -0.001 0.000 0.778 134 E N -1.187 119.038 120.200 0.042 0.000 2.150 134 E HA -0.204 4.135 4.350 -0.018 0.000 0.193 134 E C 2.139 178.750 176.600 0.018 0.000 0.985 134 E CA 0.749 57.164 56.400 0.026 0.000 0.814 134 E CB -0.701 29.022 29.700 0.037 0.000 0.752 134 E HN 0.274 nan 8.360 nan 0.000 0.466 135 Y N 1.922 122.173 120.300 -0.082 0.000 2.097 135 Y HA -0.243 4.296 4.550 -0.019 0.000 0.282 135 Y C 1.936 177.731 175.900 -0.174 0.000 1.152 135 Y CA 1.501 59.502 58.100 -0.166 0.000 1.136 135 Y CB -0.380 37.877 38.460 -0.338 0.000 0.975 135 Y HN -0.069 nan 8.280 nan 0.000 0.498 136 L N -0.806 120.269 121.223 -0.246 0.000 2.081 136 L HA -0.305 4.024 4.340 -0.018 0.000 0.212 136 L C 2.318 179.039 176.870 -0.248 0.000 1.080 136 L CA 1.987 56.663 54.840 -0.274 0.000 0.754 136 L CB -1.158 40.864 42.059 -0.062 0.000 0.893 136 L HN 0.233 nan 8.230 nan 0.000 0.433 137 T N -1.031 113.426 114.554 -0.162 0.000 2.788 137 T HA -0.210 4.129 4.350 -0.018 0.000 0.268 137 T C 2.018 176.625 174.700 -0.155 0.000 1.044 137 T CA 1.185 63.213 62.100 -0.120 0.000 1.139 137 T CB -0.210 68.617 68.868 -0.069 0.000 0.867 137 T HN 0.272 nan 8.240 nan 0.000 0.454 138 R N 0.358 120.730 120.500 -0.213 0.000 2.152 138 R HA 0.025 4.354 4.340 -0.018 0.000 0.232 138 R C 1.458 177.608 176.300 -0.250 0.000 1.117 138 R CA 1.029 57.005 56.100 -0.206 0.000 0.981 138 R CB -0.057 30.118 30.300 -0.210 0.000 0.870 138 R HN 0.246 nan 8.270 nan 0.000 0.451 139 M N 0.326 119.706 119.600 -0.366 0.000 2.431 139 M HA 0.235 4.704 4.480 -0.018 0.000 0.237 139 M C 0.092 176.286 176.300 -0.177 0.000 1.130 139 M CA -0.231 54.886 55.300 -0.304 0.000 1.002 139 M CB 0.312 32.635 32.600 -0.461 0.000 1.524 139 M HN 0.027 nan 8.290 nan 0.000 0.482 140 A N 0.587 123.320 122.820 -0.144 0.000 2.548 140 A HA 0.408 4.717 4.320 -0.018 0.000 0.247 140 A C 1.479 179.026 177.584 -0.062 0.000 1.067 140 A CA 0.971 52.956 52.037 -0.087 0.000 0.757 140 A CB -0.596 18.363 19.000 -0.069 0.000 0.996 140 A HN 0.902 nan 8.150 nan 0.000 0.504 141 G N 2.102 110.877 108.800 -0.042 0.000 2.153 141 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.252 141 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.252 141 G C 0.565 175.449 174.900 -0.026 0.000 0.994 141 G CA 0.586 45.669 45.100 -0.028 0.000 0.698 141 G HN 0.696 nan 8.290 nan 0.000 0.521 142 K N 0.384 120.763 120.400 -0.035 0.000 2.410 142 K HA 0.361 4.670 4.320 -0.018 0.000 0.200 142 K C 1.600 178.194 176.600 -0.010 0.000 1.023 142 K CA 0.233 56.503 56.287 -0.028 0.000 1.149 142 K CB -0.012 32.459 32.500 -0.048 0.000 0.859 142 K HN 1.437 nan 8.250 nan 0.000 0.514 143 G N 2.266 111.064 108.800 -0.003 0.000 2.371 143 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.299 143 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.299 143 G C 0.003 174.916 174.900 0.022 0.000 1.014 143 G CA 0.079 45.186 45.100 0.012 0.000 1.097 143 G HN 0.242 nan 8.290 nan 0.000 0.512 144 L N -0.382 120.853 121.223 0.019 0.000 2.418 144 L HA 0.628 4.957 4.340 -0.018 0.000 0.265 144 L C 0.927 177.819 176.870 0.037 0.000 1.143 144 L CA -0.560 54.297 54.840 0.030 0.000 0.809 144 L CB 0.677 42.752 42.059 0.027 0.000 1.124 144 L HN 0.191 nan 8.230 nan 0.000 0.456 145 R N 1.439 121.962 120.500 0.037 0.000 2.867 145 R HA 0.556 4.885 4.340 -0.018 0.000 0.268 145 R C -1.292 174.991 176.300 -0.030 0.000 1.014 145 R CA -1.106 55.014 56.100 0.032 0.000 0.946 145 R CB 1.949 32.298 30.300 0.082 0.000 1.208 145 R HN 0.453 nan 8.270 nan 0.000 0.477 146 Q N -0.460 119.290 119.800 -0.084 0.000 2.325 146 Q HA 0.597 4.926 4.340 -0.018 0.000 0.270 146 Q C 0.427 176.340 176.000 -0.145 0.000 1.020 146 Q CA 0.317 55.991 55.803 -0.215 0.000 0.785 146 Q CB 2.136 30.523 28.738 -0.585 0.000 1.259 146 Q HN 0.910 nan 8.270 nan 0.000 0.452 147 G N 1.604 110.289 108.800 -0.193 0.000 3.146 147 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.242 147 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.242 147 G C -0.425 174.346 174.900 -0.214 0.000 1.853 147 G CA -0.683 44.231 45.100 -0.311 0.000 1.465 147 G HN 0.439 nan 8.290 nan 0.000 0.537 148 F N 3.694 123.712 119.950 0.113 0.000 2.375 148 F HA 0.488 5.003 4.527 -0.019 0.000 0.313 148 F C 1.420 177.295 175.800 0.124 0.000 1.176 148 F CA -0.017 58.094 58.000 0.186 0.000 1.142 148 F CB 0.490 39.580 39.000 0.150 0.000 1.275 148 F HN 0.653 nan 8.300 nan 0.000 0.544 149 E N 0.552 120.970 120.200 0.364 0.000 2.508 149 E HA -0.062 4.277 4.350 -0.018 0.000 0.266 149 E C -0.951 175.741 176.600 0.153 0.000 1.010 149 E CA -0.645 55.880 56.400 0.208 0.000 0.955 149 E CB 0.244 30.042 29.700 0.163 0.000 0.946 149 E HN 0.357 nan 8.360 nan 0.000 0.454 150 D N 1.339 121.803 120.400 0.107 0.000 2.364 150 D HA 0.069 4.698 4.640 -0.018 0.000 0.236 150 D C 0.523 176.864 176.300 0.069 0.000 1.221 150 D CA 0.672 54.720 54.000 0.079 0.000 0.891 150 D CB 0.972 41.809 40.800 0.061 0.000 1.190 150 D HN 0.622 nan 8.370 nan 0.000 0.449 151 A N 0.490 123.343 122.820 0.054 0.000 2.140 151 A HA 0.485 4.794 4.320 -0.018 0.000 0.209 151 A C 1.112 178.713 177.584 0.028 0.000 1.181 151 A CA 1.021 53.082 52.037 0.040 0.000 0.824 151 A CB -0.385 18.637 19.000 0.037 0.000 0.879 151 A HN 0.837 nan 8.150 nan 0.000 0.480 152 G N 0.219 109.035 108.800 0.027 0.000 2.888 152 G HA2 -0.105 3.844 3.960 -0.018 0.000 0.441 152 G HA3 -0.105 3.844 3.960 -0.018 0.000 0.441 152 G C -2.064 172.842 174.900 0.010 0.000 1.461 152 G CA -0.316 44.794 45.100 0.017 0.000 0.897 152 G HN 0.491 nan 8.290 nan 0.000 0.547 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.698 31.700 -0.004 0.000 0.726