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 3f5o_1_F DATA FIRST_RESID 2 DATA SEQUENCE TSMTQSLREV IKAMTKARNF ERVLGKITLV SAAPGKVICE MKVEEEHTNA DATA SEQUENCE IGTLHGGLTA TLVDNISTMA LLCTERGAPG VSVDMNITYM SPAKLGEDIV DATA SEQUENCE ITAHVLKQGK TLAFTSVDLT NKATGKLIAQ GRHTKHLG 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 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 S N 4.171 119.873 115.700 0.003 0.000 2.583 3 S HA 0.160 4.630 4.470 -0.000 0.000 0.239 3 S C 1.861 176.464 174.600 0.004 0.000 0.966 3 S CA -0.046 58.156 58.200 0.003 0.000 0.973 3 S CB -0.200 63.002 63.200 0.003 0.000 0.794 3 S HN 0.803 nan 8.310 nan 0.000 0.463 4 M N 2.079 121.681 119.600 0.004 0.000 2.106 4 M HA -0.178 4.301 4.480 -0.000 0.000 0.259 4 M C 1.706 178.009 176.300 0.006 0.000 1.068 4 M CA 2.056 57.359 55.300 0.005 0.000 1.100 4 M CB -1.008 31.596 32.600 0.006 0.000 1.351 4 M HN 0.414 nan 8.290 nan 0.000 0.404 5 T N 0.238 114.795 114.554 0.006 0.000 2.684 5 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 5 T C 1.632 176.335 174.700 0.005 0.000 1.036 5 T CA 1.856 63.959 62.100 0.006 0.000 1.148 5 T CB -0.378 68.493 68.868 0.005 0.000 0.863 5 T HN 0.461 nan 8.240 nan 0.000 0.436 6 Q N 1.165 120.968 119.800 0.004 0.000 2.119 6 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 6 Q C 2.471 178.474 176.000 0.004 0.000 0.972 6 Q CA 1.829 57.634 55.803 0.004 0.000 0.847 6 Q CB -0.808 27.932 28.738 0.003 0.000 0.903 6 Q HN 0.448 nan 8.270 nan 0.000 0.433 7 S N -0.979 114.724 115.700 0.004 0.000 2.359 7 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 7 S C 1.705 176.308 174.600 0.006 0.000 1.035 7 S CA 1.208 59.411 58.200 0.005 0.000 1.018 7 S CB -0.347 62.856 63.200 0.005 0.000 0.876 7 S HN 0.422 nan 8.310 nan 0.000 0.448 8 L N 1.858 123.085 121.223 0.007 0.000 2.093 8 L HA 0.168 4.508 4.340 -0.000 0.000 0.208 8 L C 2.557 179.431 176.870 0.007 0.000 1.085 8 L CA 1.510 56.355 54.840 0.008 0.000 0.755 8 L CB -0.734 41.331 42.059 0.009 0.000 0.904 8 L HN 0.260 nan 8.230 nan 0.000 0.435 9 R N -0.690 119.813 120.500 0.006 0.000 2.105 9 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 9 R C 1.987 178.290 176.300 0.004 0.000 1.135 9 R CA 1.318 57.421 56.100 0.005 0.000 0.967 9 R CB -0.228 30.074 30.300 0.004 0.000 0.861 9 R HN 0.391 nan 8.270 nan 0.000 0.442 10 E N 0.196 120.398 120.200 0.005 0.000 2.107 10 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 10 E C 2.168 178.772 176.600 0.005 0.000 0.982 10 E CA 0.764 57.166 56.400 0.004 0.000 0.809 10 E CB -0.164 29.538 29.700 0.004 0.000 0.756 10 E HN 0.118 nan 8.360 nan 0.000 0.459 11 V N 1.668 121.585 119.914 0.006 0.000 2.287 11 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 11 V C 2.411 178.509 176.094 0.007 0.000 1.053 11 V CA 1.504 63.809 62.300 0.008 0.000 1.027 11 V CB -0.436 31.393 31.823 0.010 0.000 0.646 11 V HN 0.198 nan 8.190 nan 0.000 0.447 12 I N -0.587 119.987 120.570 0.006 0.000 2.226 12 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 12 I C 2.540 178.659 176.117 0.002 0.000 1.100 12 I CA 1.555 62.857 61.300 0.004 0.000 1.374 12 I CB -0.425 37.577 38.000 0.003 0.000 1.057 12 I HN 0.277 nan 8.210 nan 0.000 0.413 13 K N 0.937 121.339 120.400 0.003 0.000 2.032 13 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 13 K C 2.282 178.883 176.600 0.001 0.000 1.048 13 K CA 1.665 57.953 56.287 0.002 0.000 0.927 13 K CB -0.371 32.131 32.500 0.002 0.000 0.712 13 K HN 0.323 nan 8.250 nan 0.000 0.441 14 A N 1.527 124.349 122.820 0.003 0.000 1.940 14 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 14 A C 2.173 179.758 177.584 0.002 0.000 1.176 14 A CA 1.599 53.638 52.037 0.003 0.000 0.631 14 A CB -0.505 18.499 19.000 0.006 0.000 0.814 14 A HN 0.203 nan 8.150 nan 0.000 0.446 15 M N -0.881 118.720 119.600 0.001 0.000 2.080 15 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 15 M C 2.254 178.547 176.300 -0.012 0.000 1.068 15 M CA 2.068 57.366 55.300 -0.004 0.000 1.109 15 M CB -0.981 31.616 32.600 -0.005 0.000 1.342 15 M HN 0.448 nan 8.290 nan 0.000 0.405 16 T N 0.859 115.408 114.554 -0.009 0.000 2.721 16 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 16 T C 1.597 176.289 174.700 -0.013 0.000 1.038 16 T CA 1.444 63.538 62.100 -0.011 0.000 1.145 16 T CB -0.236 68.630 68.868 -0.004 0.000 0.858 16 T HN 0.442 nan 8.240 nan 0.000 0.459 17 K N 0.782 121.177 120.400 -0.008 0.000 2.393 17 K HA 0.432 4.752 4.320 -0.000 0.000 0.193 17 K C 0.889 177.485 176.600 -0.006 0.000 1.026 17 K CA -0.213 56.070 56.287 -0.007 0.000 1.064 17 K CB 0.328 32.826 32.500 -0.003 0.000 0.833 17 K HN 0.255 nan 8.250 nan 0.000 0.521 18 A N 1.649 124.465 122.820 -0.007 0.000 2.483 18 A HA 0.048 4.368 4.320 -0.000 0.000 0.238 18 A C 0.794 178.376 177.584 -0.003 0.000 1.070 18 A CA -0.001 52.035 52.037 -0.001 0.000 0.770 18 A CB 0.314 19.315 19.000 0.002 0.000 1.008 18 A HN 0.273 nan 8.150 nan 0.000 0.497 19 R N 0.506 121.010 120.500 0.007 0.000 2.210 19 R HA -0.035 4.305 4.340 -0.000 0.000 0.203 19 R C 0.563 176.879 176.300 0.027 0.000 1.010 19 R CA 0.653 56.760 56.100 0.011 0.000 1.008 19 R CB -0.182 30.126 30.300 0.014 0.000 0.923 19 R HN 0.955 nan 8.270 nan 0.000 0.469 20 N N -0.061 118.663 118.700 0.039 0.000 2.322 20 N HA -0.115 4.625 4.740 -0.000 0.000 0.270 20 N C 0.587 176.162 175.510 0.108 0.000 1.286 20 N CA -0.181 52.917 53.050 0.080 0.000 0.948 20 N CB -0.043 38.491 38.487 0.079 0.000 1.164 20 N HN -0.155 nan 8.380 nan 0.000 0.551 21 F N 0.048 119.998 119.950 -0.001 0.000 2.293 21 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 21 F C 1.824 177.626 175.800 0.002 0.000 1.086 21 F CA 1.086 59.085 58.000 -0.002 0.000 1.375 21 F CB -0.118 38.880 39.000 -0.004 0.000 1.045 21 F HN 0.446 nan 8.300 nan 0.000 0.516 22 E N 0.722 120.966 120.200 0.073 0.000 2.273 22 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 22 E C 2.161 178.714 176.600 -0.079 0.000 1.002 22 E CA 1.207 57.608 56.400 0.002 0.000 0.828 22 E CB -0.673 29.047 29.700 0.034 0.000 0.747 22 E HN 0.626 nan 8.360 nan 0.000 0.491 23 R N 1.285 121.721 120.500 -0.105 0.000 2.200 23 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 23 R C 2.184 178.392 176.300 -0.152 0.000 1.127 23 R CA 1.592 57.628 56.100 -0.108 0.000 0.989 23 R CB -0.966 29.278 30.300 -0.092 0.000 0.869 23 R HN 0.215 nan 8.270 nan 0.000 0.459 24 V N -1.070 118.672 119.914 -0.286 0.000 2.970 24 V HA 0.038 4.158 4.120 -0.000 0.000 0.260 24 V C 1.629 177.659 176.094 -0.105 0.000 1.100 24 V CA 1.040 63.171 62.300 -0.283 0.000 1.122 24 V CB -0.389 31.083 31.823 -0.585 0.000 0.721 24 V HN 0.269 nan 8.190 nan 0.000 0.483 25 L N 1.065 122.234 121.223 -0.089 0.000 2.741 25 L HA 0.405 4.745 4.340 -0.000 0.000 0.237 25 L C 2.289 179.154 176.870 -0.009 0.000 1.178 25 L CA 0.481 55.301 54.840 -0.033 0.000 0.973 25 L CB -0.440 41.599 42.059 -0.034 0.000 1.255 25 L HN 0.423 nan 8.230 nan 0.000 0.498 26 G N 0.188 108.985 108.800 -0.004 0.000 2.498 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 26 G C 1.586 176.501 174.900 0.024 0.000 1.119 26 G CA 0.329 45.431 45.100 0.003 0.000 0.766 26 G HN 0.167 nan 8.290 nan 0.000 0.552 27 K N 0.347 120.783 120.400 0.060 0.000 2.404 27 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 27 K C 1.268 177.880 176.600 0.019 0.000 1.023 27 K CA -0.321 56.006 56.287 0.068 0.000 1.094 27 K CB 0.074 32.679 32.500 0.176 0.000 0.841 27 K HN 0.628 nan 8.250 nan 0.000 0.523 28 I N 0.178 120.744 120.570 -0.006 0.000 2.779 28 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 28 I C 0.120 176.232 176.117 -0.008 0.000 1.134 28 I CA -0.307 60.979 61.300 -0.022 0.000 1.398 28 I CB 0.827 38.809 38.000 -0.029 0.000 1.404 28 I HN -0.122 nan 8.210 nan 0.000 0.587 29 T N 4.213 118.762 114.554 -0.009 0.000 2.841 29 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 29 T C -0.589 174.110 174.700 -0.002 0.000 1.000 29 T CA -0.845 61.253 62.100 -0.003 0.000 0.977 29 T CB 1.667 70.534 68.868 -0.001 0.000 0.979 29 T HN 0.661 nan 8.240 nan 0.000 0.446 30 L N 4.354 125.577 121.223 0.001 0.000 2.360 30 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 30 L C 0.740 177.611 176.870 0.003 0.000 1.121 30 L CA 0.223 55.065 54.840 0.003 0.000 0.845 30 L CB 0.722 42.784 42.059 0.004 0.000 1.143 30 L HN 0.733 nan 8.230 nan 0.000 0.452 31 V N 2.734 122.650 119.914 0.003 0.000 2.581 31 V HA 0.256 4.376 4.120 -0.000 0.000 0.240 31 V C 0.673 176.769 176.094 0.004 0.000 1.054 31 V CA 0.972 63.274 62.300 0.003 0.000 1.076 31 V CB 0.408 32.233 31.823 0.002 0.000 0.748 31 V HN 0.830 nan 8.190 nan 0.000 0.474 32 S N -0.809 114.894 115.700 0.006 0.000 2.533 32 S HA 0.770 5.240 4.470 -0.000 0.000 0.271 32 S C -1.303 173.304 174.600 0.010 0.000 1.143 32 S CA 0.096 58.300 58.200 0.007 0.000 0.891 32 S CB 1.759 64.962 63.200 0.006 0.000 1.105 32 S HN 0.580 nan 8.310 nan 0.000 0.468 33 A N 2.435 125.261 122.820 0.010 0.000 2.359 33 A HA 0.978 5.298 4.320 -0.000 0.000 0.303 33 A C -0.310 177.282 177.584 0.012 0.000 1.066 33 A CA -0.120 51.925 52.037 0.013 0.000 0.730 33 A CB 1.168 20.175 19.000 0.012 0.000 1.211 33 A HN 1.670 nan 8.150 nan 0.000 0.439 34 A N 2.737 125.567 122.820 0.016 0.000 2.593 34 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 34 A C -3.139 174.457 177.584 0.019 0.000 1.126 34 A CA -1.784 50.261 52.037 0.014 0.000 0.695 34 A CB 0.854 19.861 19.000 0.011 0.000 1.290 34 A HN 0.485 nan 8.150 nan 0.000 0.414 35 P HA 0.206 nan 4.420 nan 0.000 0.256 35 P C 0.978 178.297 177.300 0.031 0.000 1.173 35 P CA 2.506 65.618 63.100 0.020 0.000 0.768 35 P CB 0.191 31.901 31.700 0.016 0.000 0.758 36 G N 2.257 111.077 108.800 0.035 0.000 2.168 36 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 36 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 36 G C 0.108 175.054 174.900 0.078 0.000 0.997 36 G CA 0.457 45.588 45.100 0.051 0.000 0.708 36 G HN 0.679 nan 8.290 nan 0.000 0.520 37 K N -0.505 119.933 120.400 0.063 0.000 2.581 37 K HA 0.611 4.931 4.320 -0.000 0.000 0.249 37 K C -1.089 175.541 176.600 0.050 0.000 0.966 37 K CA -0.749 55.583 56.287 0.076 0.000 0.811 37 K CB 2.159 34.696 32.500 0.062 0.000 1.223 37 K HN 0.126 nan 8.250 nan 0.000 0.438 38 V N 5.724 125.670 119.914 0.053 0.000 2.656 38 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 38 V C -0.597 175.517 176.094 0.034 0.000 1.051 38 V CA -0.775 61.547 62.300 0.036 0.000 0.893 38 V CB 1.859 33.701 31.823 0.032 0.000 0.999 38 V HN 0.679 nan 8.190 nan 0.000 0.426 39 I N 3.594 124.178 120.570 0.023 0.000 2.436 39 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 39 I C -0.502 175.621 176.117 0.010 0.000 1.010 39 I CA -0.181 61.130 61.300 0.017 0.000 1.098 39 I CB 1.753 39.760 38.000 0.012 0.000 1.266 39 I HN 0.530 nan 8.210 nan 0.000 0.434 40 C N 4.006 123.310 119.300 0.007 0.000 2.913 40 C HA 0.702 5.162 4.460 -0.000 0.000 0.322 40 C C -0.321 174.665 174.990 -0.006 0.000 1.292 40 C CA -0.430 58.588 59.018 -0.000 0.000 1.649 40 C CB 2.140 29.878 27.740 -0.003 0.000 2.139 40 C HN 0.894 nan 8.230 nan 0.000 0.475 41 E N 0.933 121.126 120.200 -0.012 0.000 2.393 41 E HA 0.788 5.138 4.350 -0.000 0.000 0.273 41 E C -1.462 175.119 176.600 -0.031 0.000 0.918 41 E CA -0.741 55.648 56.400 -0.018 0.000 0.773 41 E CB 2.136 31.830 29.700 -0.010 0.000 1.275 41 E HN 0.705 nan 8.360 nan 0.000 0.451 42 M N 1.742 121.316 119.600 -0.044 0.000 2.413 42 M HA 0.339 4.819 4.480 -0.000 0.000 0.287 42 M C -2.000 174.267 176.300 -0.056 0.000 1.186 42 M CA -0.727 54.530 55.300 -0.072 0.000 0.927 42 M CB 2.459 34.967 32.600 -0.153 0.000 1.715 42 M HN 0.660 nan 8.290 nan 0.000 0.478 43 K N 3.243 123.629 120.400 -0.025 0.000 2.201 43 K HA 0.500 4.820 4.320 -0.000 0.000 0.278 43 K C -1.283 175.340 176.600 0.038 0.000 1.027 43 K CA -0.535 55.759 56.287 0.012 0.000 0.909 43 K CB 1.219 33.742 32.500 0.037 0.000 1.062 43 K HN 0.604 nan 8.250 nan 0.000 0.465 44 V N 5.598 125.541 119.914 0.048 0.000 2.421 44 V HA 0.034 4.154 4.120 -0.000 0.000 0.271 44 V C 0.247 176.468 176.094 0.210 0.000 1.031 44 V CA 0.256 62.635 62.300 0.131 0.000 1.032 44 V CB 0.190 32.060 31.823 0.078 0.000 1.009 44 V HN 0.818 nan 8.190 nan 0.000 0.477 45 E N 3.104 123.546 120.200 0.404 0.000 2.259 45 E HA 0.281 4.631 4.350 -0.000 0.000 0.257 45 E C 0.807 177.411 176.600 0.006 0.000 0.998 45 E CA -0.748 55.726 56.400 0.123 0.000 0.866 45 E CB 1.646 31.361 29.700 0.024 0.000 1.220 45 E HN 0.639 nan 8.360 nan 0.000 0.415 46 E N 1.203 121.376 120.200 -0.045 0.000 2.097 46 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 46 E C 1.634 178.175 176.600 -0.099 0.000 1.000 46 E CA 1.972 58.343 56.400 -0.048 0.000 0.804 46 E CB 0.039 29.713 29.700 -0.043 0.000 0.740 46 E HN 0.580 nan 8.360 nan 0.000 0.454 47 E N -0.972 119.085 120.200 -0.238 0.000 2.333 47 E HA -0.212 4.137 4.350 -0.000 0.000 0.198 47 E C 1.180 177.628 176.600 -0.253 0.000 1.007 47 E CA 1.520 57.748 56.400 -0.287 0.000 0.845 47 E CB -0.343 29.119 29.700 -0.397 0.000 0.766 47 E HN 0.558 nan 8.360 nan 0.000 0.507 48 H N 0.481 119.554 119.070 0.005 0.000 2.575 48 H HA 0.117 4.673 4.556 -0.000 0.000 0.267 48 H C 0.455 175.823 175.328 0.067 0.000 0.966 48 H CA 0.478 56.539 56.048 0.021 0.000 1.165 48 H CB 0.666 30.440 29.762 0.020 0.000 1.433 48 H HN 0.202 nan 8.280 nan 0.000 0.544 49 T N -0.310 114.330 114.554 0.142 0.000 2.927 49 T HA 0.232 4.582 4.350 -0.000 0.000 0.281 49 T C 0.530 175.330 174.700 0.166 0.000 0.998 49 T CA -1.112 61.068 62.100 0.133 0.000 1.019 49 T CB 1.866 70.780 68.868 0.076 0.000 1.061 49 T HN 0.275 nan 8.240 nan 0.000 0.518 50 N N 0.458 119.235 118.700 0.128 0.000 2.495 50 N HA 0.487 5.227 4.740 -0.000 0.000 0.294 50 N C 1.308 176.847 175.510 0.049 0.000 1.276 50 N CA -0.494 52.621 53.050 0.108 0.000 0.973 50 N CB -0.171 38.244 38.487 -0.120 0.000 1.143 50 N HN 0.732 nan 8.380 nan 0.000 0.589 51 A N -0.625 122.211 122.820 0.026 0.000 2.172 51 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 51 A C 1.629 179.211 177.584 -0.002 0.000 1.154 51 A CA 1.080 53.126 52.037 0.014 0.000 0.701 51 A CB -1.166 17.839 19.000 0.009 0.000 0.789 51 A HN 0.727 nan 8.150 nan 0.000 0.465 52 I N -5.193 115.368 120.570 -0.016 0.000 3.904 52 I HA 0.492 4.662 4.170 -0.000 0.000 0.333 52 I C 1.025 177.137 176.117 -0.007 0.000 1.361 52 I CA 0.485 61.775 61.300 -0.017 0.000 1.116 52 I CB -0.155 37.827 38.000 -0.031 0.000 1.028 52 I HN 0.260 nan 8.210 nan 0.000 0.398 53 G N 2.180 110.983 108.800 0.005 0.000 2.143 53 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 53 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 53 G C 0.239 175.151 174.900 0.020 0.000 0.991 53 G CA 0.545 45.654 45.100 0.015 0.000 0.689 53 G HN 0.792 nan 8.290 nan 0.000 0.522 54 T N -2.558 112.004 114.554 0.013 0.000 2.949 54 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 54 T C 0.321 175.046 174.700 0.041 0.000 1.034 54 T CA -0.632 61.480 62.100 0.020 0.000 1.018 54 T CB 2.176 71.043 68.868 -0.001 0.000 1.135 54 T HN 1.184 nan 8.240 nan 0.000 0.532 55 L N 2.339 123.597 121.223 0.058 0.000 2.601 55 L HA 0.177 4.517 4.340 -0.000 0.000 0.277 55 L C 0.326 177.255 176.870 0.098 0.000 1.219 55 L CA 0.402 55.300 54.840 0.096 0.000 0.915 55 L CB -0.860 41.250 42.059 0.085 0.000 1.160 55 L HN 0.895 nan 8.230 nan 0.000 0.494 56 H N 3.456 122.561 119.070 0.058 0.000 2.886 56 H HA 0.223 4.779 4.556 -0.000 0.000 0.329 56 H C 1.309 176.668 175.328 0.052 0.000 1.044 56 H CA 0.821 56.893 56.048 0.039 0.000 1.456 56 H CB 1.197 30.992 29.762 0.055 0.000 1.464 56 H HN 0.857 nan 8.280 nan 0.000 0.573 57 G N 2.910 111.685 108.800 -0.042 0.000 2.448 57 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 57 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 57 G C 1.631 176.729 174.900 0.329 0.000 1.127 57 G CA 0.516 45.651 45.100 0.059 0.000 0.766 57 G HN 0.757 nan 8.290 nan 0.000 0.552 58 G N 0.447 109.575 108.800 0.547 0.000 2.430 58 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 58 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 58 G C 1.633 176.673 174.900 0.234 0.000 1.146 58 G CA 0.792 46.090 45.100 0.331 0.000 0.793 58 G HN 0.363 nan 8.290 nan 0.000 0.537 59 L N 1.118 122.481 121.223 0.234 0.000 2.072 59 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 59 L C 2.851 179.804 176.870 0.139 0.000 1.079 59 L CA 2.208 57.140 54.840 0.154 0.000 0.752 59 L CB -1.046 41.097 42.059 0.140 0.000 0.906 59 L HN 0.147 nan 8.230 nan 0.000 0.436 60 T N 0.132 114.796 114.554 0.184 0.000 2.665 60 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 60 T C 1.900 176.660 174.700 0.101 0.000 1.035 60 T CA 1.646 63.837 62.100 0.153 0.000 1.151 60 T CB -0.595 68.434 68.868 0.269 0.000 0.862 60 T HN 0.533 nan 8.240 nan 0.000 0.438 61 A N 1.082 123.987 122.820 0.141 0.000 1.933 61 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 61 A C 2.566 180.168 177.584 0.030 0.000 1.175 61 A CA 2.120 54.197 52.037 0.067 0.000 0.628 61 A CB -1.187 17.875 19.000 0.103 0.000 0.814 61 A HN 0.498 nan 8.150 nan 0.000 0.444 62 T N 0.470 115.077 114.554 0.087 0.000 2.777 62 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 62 T C 1.820 176.548 174.700 0.047 0.000 1.040 62 T CA 1.431 63.592 62.100 0.101 0.000 1.141 62 T CB -0.400 68.584 68.868 0.193 0.000 0.868 62 T HN 0.365 nan 8.240 nan 0.000 0.444 63 L N 0.713 121.956 121.223 0.033 0.000 2.012 63 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 63 L C 2.697 179.565 176.870 -0.002 0.000 1.073 63 L CA 1.071 55.916 54.840 0.009 0.000 0.748 63 L CB -0.836 41.223 42.059 0.000 0.000 0.891 63 L HN 0.130 nan 8.230 nan 0.000 0.431 64 V N -0.128 119.773 119.914 -0.021 0.000 2.252 64 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 64 V C 2.341 178.393 176.094 -0.071 0.000 1.056 64 V CA 2.214 64.486 62.300 -0.047 0.000 1.022 64 V CB -0.545 31.228 31.823 -0.084 0.000 0.641 64 V HN 0.537 nan 8.190 nan 0.000 0.445 65 D N 0.149 120.464 120.400 -0.143 0.000 2.092 65 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 65 D C 1.949 178.265 176.300 0.027 0.000 0.994 65 D CA 1.737 55.622 54.000 -0.192 0.000 0.828 65 D CB -0.245 40.463 40.800 -0.154 0.000 0.963 65 D HN 0.393 nan 8.370 nan 0.000 0.450 66 N N -0.071 118.648 118.700 0.033 0.000 2.171 66 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 66 N C 1.756 177.296 175.510 0.051 0.000 1.021 66 N CA 0.498 53.580 53.050 0.053 0.000 0.854 66 N CB -0.181 38.333 38.487 0.044 0.000 0.994 66 N HN 0.266 nan 8.380 nan 0.000 0.426 67 I N 0.845 121.438 120.570 0.039 0.000 2.353 67 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 67 I C 2.212 178.360 176.117 0.052 0.000 1.119 67 I CA 0.860 62.182 61.300 0.036 0.000 1.417 67 I CB -1.567 36.448 38.000 0.024 0.000 1.078 67 I HN 0.113 nan 8.210 nan 0.000 0.421 68 S N 0.129 115.874 115.700 0.076 0.000 2.382 68 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 68 S C 2.001 176.649 174.600 0.079 0.000 1.027 68 S CA 1.723 59.980 58.200 0.095 0.000 0.991 68 S CB -1.150 62.160 63.200 0.184 0.000 0.823 68 S HN 0.404 nan 8.310 nan 0.000 0.469 69 T N 2.652 117.267 114.554 0.101 0.000 2.788 69 T HA 0.035 4.385 4.350 -0.000 0.000 0.268 69 T C 1.817 176.537 174.700 0.034 0.000 1.044 69 T CA 1.690 63.827 62.100 0.061 0.000 1.139 69 T CB -0.463 68.455 68.868 0.083 0.000 0.867 69 T HN 0.397 nan 8.240 nan 0.000 0.454 70 M N 0.947 120.570 119.600 0.038 0.000 2.117 70 M HA -0.055 4.425 4.480 -0.000 0.000 0.262 70 M C 2.838 179.152 176.300 0.024 0.000 1.065 70 M CA 1.533 56.849 55.300 0.027 0.000 1.114 70 M CB -0.494 32.121 32.600 0.026 0.000 1.361 70 M HN 0.304 nan 8.290 nan 0.000 0.408 71 A N 0.504 123.342 122.820 0.030 0.000 1.940 71 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 71 A C 2.116 179.710 177.584 0.017 0.000 1.176 71 A CA 1.467 53.522 52.037 0.030 0.000 0.631 71 A CB -0.925 18.100 19.000 0.041 0.000 0.814 71 A HN 0.465 nan 8.150 nan 0.000 0.446 72 L N -0.714 120.512 121.223 0.005 0.000 2.093 72 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 72 L C 2.446 179.311 176.870 -0.009 0.000 1.085 72 L CA 0.793 55.626 54.840 -0.012 0.000 0.755 72 L CB -0.421 41.617 42.059 -0.036 0.000 0.904 72 L HN 0.383 nan 8.230 nan 0.000 0.435 73 L N -1.059 120.163 121.223 -0.001 0.000 2.131 73 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 73 L C 1.830 178.702 176.870 0.003 0.000 1.092 73 L CA 0.650 55.490 54.840 0.000 0.000 0.759 73 L CB -0.539 41.523 42.059 0.005 0.000 0.903 73 L HN 0.371 nan 8.230 nan 0.000 0.435 74 C N 0.470 119.774 119.300 0.008 0.000 2.313 74 C HA 0.120 4.580 4.460 -0.000 0.000 0.369 74 C C 1.436 176.432 174.990 0.010 0.000 1.303 74 C CA -0.256 58.768 59.018 0.010 0.000 1.666 74 C CB -2.006 25.743 27.740 0.016 0.000 1.793 74 C HN 0.478 nan 8.230 nan 0.000 0.590 75 T N -3.813 110.744 114.554 0.005 0.000 2.940 75 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 75 T C 0.809 175.509 174.700 0.000 0.000 1.045 75 T CA -0.439 61.663 62.100 0.004 0.000 1.018 75 T CB 1.589 70.458 68.868 0.001 0.000 1.151 75 T HN 0.304 nan 8.240 nan 0.000 0.529 76 E N 0.367 120.567 120.200 0.001 0.000 2.049 76 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 76 E C 2.283 178.879 176.600 -0.006 0.000 1.007 76 E CA 1.574 57.973 56.400 -0.002 0.000 0.809 76 E CB -0.063 29.637 29.700 -0.001 0.000 0.749 76 E HN 0.670 nan 8.360 nan 0.000 0.450 77 R N -0.678 119.816 120.500 -0.010 0.000 2.083 77 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 77 R C 1.442 177.731 176.300 -0.018 0.000 1.137 77 R CA 1.592 57.681 56.100 -0.018 0.000 0.951 77 R CB -0.389 29.895 30.300 -0.026 0.000 0.851 77 R HN 0.385 nan 8.270 nan 0.000 0.434 78 G N -0.803 107.987 108.800 -0.017 0.000 2.179 78 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 78 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 78 G C -0.067 174.821 174.900 -0.020 0.000 1.010 78 G CA 0.339 45.431 45.100 -0.014 0.000 0.736 78 G HN 0.681 nan 8.290 nan 0.000 0.513 79 A N 0.457 123.258 122.820 -0.032 0.000 2.320 79 A HA 0.753 5.073 4.320 -0.000 0.000 0.287 79 A C -0.089 177.468 177.584 -0.045 0.000 1.181 79 A CA -0.744 51.269 52.037 -0.041 0.000 0.831 79 A CB 0.953 19.917 19.000 -0.059 0.000 1.102 79 A HN 0.148 nan 8.150 nan 0.000 0.513 80 P HA 0.093 nan 4.420 nan 0.000 0.227 80 P C 0.959 178.231 177.300 -0.048 0.000 1.161 80 P CA 1.280 64.363 63.100 -0.028 0.000 0.788 80 P CB -0.043 31.654 31.700 -0.005 0.000 0.822 81 G N 0.085 108.851 108.800 -0.056 0.000 2.804 81 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.230 81 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.230 81 G C -0.408 174.479 174.900 -0.021 0.000 1.386 81 G CA -0.104 44.957 45.100 -0.066 0.000 0.875 81 G HN 0.473 nan 8.290 nan 0.000 0.557 82 V N -3.364 116.552 119.914 0.002 0.000 2.823 82 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 82 V C 0.521 176.627 176.094 0.020 0.000 1.072 82 V CA -0.106 62.212 62.300 0.031 0.000 0.937 82 V CB 1.637 33.490 31.823 0.051 0.000 1.013 82 V HN 1.571 nan 8.190 nan 0.000 0.430 83 S N 2.201 117.942 115.700 0.069 0.000 2.549 83 S HA 0.369 4.839 4.470 -0.000 0.000 0.286 83 S C 0.749 175.382 174.600 0.055 0.000 1.314 83 S CA -0.167 58.107 58.200 0.124 0.000 1.062 83 S CB 1.452 64.817 63.200 0.274 0.000 0.865 83 S HN 0.764 nan 8.310 nan 0.000 0.498 84 V N 1.433 121.365 119.914 0.031 0.000 2.948 84 V HA 0.253 4.373 4.120 -0.000 0.000 0.234 84 V C 0.224 176.342 176.094 0.041 0.000 1.205 84 V CA 0.660 62.966 62.300 0.011 0.000 1.234 84 V CB 0.143 31.953 31.823 -0.021 0.000 1.020 84 V HN 0.710 nan 8.190 nan 0.000 0.491 85 D N -0.102 120.342 120.400 0.074 0.000 2.857 85 D HA 0.572 5.212 4.640 -0.000 0.000 0.227 85 D C -1.216 175.177 176.300 0.155 0.000 1.192 85 D CA -0.155 53.899 54.000 0.090 0.000 0.857 85 D CB 2.902 43.747 40.800 0.074 0.000 1.645 85 D HN 0.108 nan 8.370 nan 0.000 0.482 86 M N 2.255 121.917 119.600 0.104 0.000 2.378 86 M HA 0.333 4.813 4.480 -0.000 0.000 0.289 86 M C -2.084 174.235 176.300 0.032 0.000 1.136 86 M CA -0.497 54.848 55.300 0.075 0.000 0.917 86 M CB 2.285 34.861 32.600 -0.040 0.000 1.669 86 M HN 0.362 nan 8.290 nan 0.000 0.461 87 N N 3.543 122.255 118.700 0.020 0.000 2.312 87 N HA 0.849 5.589 4.740 -0.000 0.000 0.296 87 N C -1.830 173.650 175.510 -0.050 0.000 1.193 87 N CA -0.671 52.379 53.050 -0.000 0.000 0.773 87 N CB 1.875 40.369 38.487 0.012 0.000 1.435 87 N HN 0.552 nan 8.380 nan 0.000 0.484 88 I N -0.253 120.265 120.570 -0.087 0.000 2.656 88 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 88 I C -0.882 175.055 176.117 -0.300 0.000 1.144 88 I CA -0.333 60.816 61.300 -0.253 0.000 1.038 88 I CB 2.616 40.382 38.000 -0.391 0.000 1.244 88 I HN 0.558 nan 8.210 nan 0.000 0.420 89 T N 4.393 118.744 114.554 -0.338 0.000 2.807 89 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 89 T C -1.192 173.330 174.700 -0.297 0.000 0.993 89 T CA -0.480 61.500 62.100 -0.199 0.000 0.970 89 T CB 0.690 69.516 68.868 -0.069 0.000 0.950 89 T HN 0.187 nan 8.240 nan 0.000 0.441 90 Y N 2.376 122.680 120.300 0.006 0.000 2.402 90 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 90 Y C 1.051 176.952 175.900 0.003 0.000 0.960 90 Y CA -0.725 57.378 58.100 0.004 0.000 1.228 90 Y CB 1.153 39.612 38.460 -0.000 0.000 1.120 90 Y HN 0.601 nan 8.280 nan 0.000 0.491 91 M N 0.388 120.056 119.600 0.113 0.000 2.545 91 M HA 0.148 4.628 4.480 -0.000 0.000 0.264 91 M C -0.147 176.191 176.300 0.063 0.000 1.155 91 M CA 0.821 56.162 55.300 0.068 0.000 1.162 91 M CB 0.602 33.222 32.600 0.034 0.000 1.330 91 M HN 0.428 nan 8.290 nan 0.000 0.479 92 S N -0.242 115.500 115.700 0.070 0.000 2.556 92 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 92 S C -2.650 171.987 174.600 0.061 0.000 1.135 92 S CA -1.131 57.100 58.200 0.052 0.000 0.858 92 S CB 1.796 65.018 63.200 0.036 0.000 1.114 92 S HN -0.005 nan 8.310 nan 0.000 0.468 93 P HA 0.455 nan 4.420 nan 0.000 0.275 93 P C -1.410 175.912 177.300 0.037 0.000 1.228 93 P CA -0.422 62.700 63.100 0.036 0.000 0.786 93 P CB 0.531 32.240 31.700 0.015 0.000 0.927 94 A N 3.166 126.011 122.820 0.042 0.000 2.258 94 A HA 0.386 4.706 4.320 -0.000 0.000 0.316 94 A C 0.244 177.849 177.584 0.034 0.000 1.279 94 A CA -0.693 51.365 52.037 0.036 0.000 0.876 94 A CB 0.326 19.350 19.000 0.040 0.000 1.170 94 A HN 0.400 nan 8.150 nan 0.000 0.520 95 K N 1.594 122.011 120.400 0.028 0.000 2.154 95 K HA 0.306 4.626 4.320 -0.000 0.000 0.264 95 K C -0.140 176.482 176.600 0.035 0.000 1.008 95 K CA -0.832 55.471 56.287 0.027 0.000 0.937 95 K CB 1.089 33.600 32.500 0.020 0.000 1.002 95 K HN 0.606 nan 8.250 nan 0.000 0.469 96 L N 1.446 122.692 121.223 0.038 0.000 2.653 96 L HA -0.092 4.248 4.340 -0.000 0.000 0.288 96 L C 1.107 177.999 176.870 0.037 0.000 1.243 96 L CA 2.217 57.083 54.840 0.044 0.000 0.906 96 L CB -0.376 41.703 42.059 0.034 0.000 1.154 96 L HN 0.999 nan 8.230 nan 0.000 0.498 97 G N 2.358 111.184 108.800 0.043 0.000 2.241 97 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 97 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 97 G C 0.307 175.224 174.900 0.029 0.000 0.998 97 G CA 0.274 45.395 45.100 0.034 0.000 0.621 97 G HN 0.687 nan 8.290 nan 0.000 0.519 98 E N 1.390 121.607 120.200 0.028 0.000 2.343 98 E HA 0.391 4.741 4.350 -0.000 0.000 0.269 98 E C -0.756 175.853 176.600 0.015 0.000 1.047 98 E CA -0.397 56.015 56.400 0.020 0.000 0.874 98 E CB 0.716 30.428 29.700 0.019 0.000 1.033 98 E HN 0.315 nan 8.360 nan 0.000 0.409 99 D N 2.613 123.018 120.400 0.009 0.000 2.198 99 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 99 D C 0.036 176.335 176.300 -0.002 0.000 1.079 99 D CA -0.228 53.773 54.000 0.002 0.000 0.854 99 D CB 1.162 41.964 40.800 0.003 0.000 1.148 99 D HN 0.343 nan 8.370 nan 0.000 0.456 100 I N -1.765 118.798 120.570 -0.011 0.000 2.693 100 I HA 0.645 4.815 4.170 -0.000 0.000 0.303 100 I C -0.833 175.276 176.117 -0.012 0.000 1.025 100 I CA -1.019 60.275 61.300 -0.010 0.000 1.086 100 I CB 2.041 40.033 38.000 -0.014 0.000 1.268 100 I HN -0.076 nan 8.210 nan 0.000 0.440 101 V N 5.188 125.099 119.914 -0.006 0.000 2.495 101 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 101 V C -0.309 175.785 176.094 -0.001 0.000 1.031 101 V CA -0.394 61.904 62.300 -0.004 0.000 0.871 101 V CB 1.648 33.472 31.823 0.000 0.000 0.988 101 V HN 0.533 nan 8.190 nan 0.000 0.432 102 I N 3.421 123.990 120.570 -0.001 0.000 2.355 102 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 102 I C 0.153 176.281 176.117 0.017 0.000 0.999 102 I CA 0.098 61.401 61.300 0.005 0.000 1.163 102 I CB 1.840 39.839 38.000 -0.002 0.000 1.316 102 I HN 0.516 nan 8.210 nan 0.000 0.454 103 T N 5.537 120.109 114.554 0.030 0.000 2.791 103 T HA 0.774 5.124 4.350 -0.000 0.000 0.288 103 T C -0.239 174.512 174.700 0.085 0.000 0.999 103 T CA -0.615 61.514 62.100 0.049 0.000 0.952 103 T CB 1.284 70.178 68.868 0.042 0.000 0.938 103 T HN 0.630 nan 8.240 nan 0.000 0.444 104 A N 3.927 126.801 122.820 0.091 0.000 2.342 104 A HA 0.795 5.115 4.320 -0.000 0.000 0.323 104 A C -0.482 177.198 177.584 0.160 0.000 1.125 104 A CA -0.830 51.266 52.037 0.098 0.000 0.785 104 A CB 0.785 19.821 19.000 0.060 0.000 1.221 104 A HN 0.966 nan 8.150 nan 0.000 0.463 105 H N 0.215 119.302 119.070 0.029 0.000 2.895 105 H HA 0.629 5.185 4.556 -0.000 0.000 0.373 105 H C -1.740 173.611 175.328 0.038 0.000 1.174 105 H CA -0.987 55.078 56.048 0.028 0.000 1.144 105 H CB 0.905 30.680 29.762 0.021 0.000 1.793 105 H HN 0.310 nan 8.280 nan 0.000 0.551 106 V N 4.014 123.958 119.914 0.049 0.000 2.455 106 V HA 0.015 4.135 4.120 -0.000 0.000 0.273 106 V C 1.582 177.696 176.094 0.033 0.000 1.045 106 V CA -0.240 62.064 62.300 0.006 0.000 0.976 106 V CB 0.692 32.538 31.823 0.038 0.000 0.993 106 V HN 0.708 nan 8.190 nan 0.000 0.475 107 L N 3.310 124.527 121.223 -0.010 0.000 2.202 107 L HA 0.285 4.624 4.340 -0.000 0.000 0.205 107 L C 1.025 177.938 176.870 0.072 0.000 1.083 107 L CA 0.910 55.770 54.840 0.033 0.000 0.790 107 L CB 0.046 42.099 42.059 -0.009 0.000 0.942 107 L HN 0.580 nan 8.230 nan 0.000 0.452 108 K N 0.438 120.917 120.400 0.132 0.000 2.589 108 K HA 0.240 4.560 4.320 -0.000 0.000 0.265 108 K C -1.932 174.803 176.600 0.225 0.000 0.935 108 K CA -0.475 55.904 56.287 0.152 0.000 0.850 108 K CB 2.116 34.679 32.500 0.105 0.000 1.372 108 K HN 0.069 nan 8.250 nan 0.000 0.420 109 Q N 1.762 121.642 119.800 0.133 0.000 2.347 109 Q HA 0.695 5.035 4.340 -0.000 0.000 0.271 109 Q C -0.590 175.459 176.000 0.081 0.000 1.064 109 Q CA -1.084 54.777 55.803 0.096 0.000 0.800 109 Q CB 2.246 30.990 28.738 0.011 0.000 1.304 109 Q HN 0.619 nan 8.270 nan 0.000 0.438 110 G N 0.655 109.499 108.800 0.073 0.000 2.971 110 G HA2 0.493 4.453 3.960 -0.000 0.000 0.235 110 G HA3 0.493 4.453 3.960 -0.000 0.000 0.235 110 G C 0.508 175.407 174.900 -0.002 0.000 1.351 110 G CA -0.123 45.009 45.100 0.054 0.000 1.039 110 G HN 0.693 nan 8.290 nan 0.000 0.563 111 K N -1.359 119.038 120.400 -0.005 0.000 2.057 111 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 111 K C 2.256 178.809 176.600 -0.078 0.000 1.050 111 K CA 2.616 58.884 56.287 -0.031 0.000 0.935 111 K CB -1.029 31.462 32.500 -0.015 0.000 0.715 111 K HN 0.998 nan 8.250 nan 0.000 0.439 112 T N -3.797 110.704 114.554 -0.088 0.000 2.986 112 T HA 0.461 4.811 4.350 -0.000 0.000 0.264 112 T C 0.282 174.846 174.700 -0.227 0.000 0.964 112 T CA -0.358 61.631 62.100 -0.185 0.000 0.895 112 T CB 0.026 68.834 68.868 -0.100 0.000 1.163 112 T HN 0.159 nan 8.240 nan 0.000 0.517 113 L N 1.479 122.598 121.223 -0.173 0.000 2.408 113 L HA 0.862 5.202 4.340 -0.000 0.000 0.268 113 L C -0.788 175.829 176.870 -0.422 0.000 0.986 113 L CA -1.329 53.317 54.840 -0.324 0.000 0.820 113 L CB 2.187 44.050 42.059 -0.327 0.000 1.303 113 L HN 0.239 nan 8.230 nan 0.000 0.411 114 A N 2.456 124.932 122.820 -0.573 0.000 2.401 114 A HA 0.904 5.224 4.320 -0.000 0.000 0.310 114 A C -1.504 175.689 177.584 -0.652 0.000 1.075 114 A CA -0.341 51.437 52.037 -0.431 0.000 0.746 114 A CB 1.154 20.016 19.000 -0.230 0.000 1.277 114 A HN 0.481 nan 8.150 nan 0.000 0.425 115 F N 0.810 120.711 119.950 -0.081 0.000 2.507 115 F HA 0.663 5.190 4.527 -0.000 0.000 0.325 115 F C 0.668 176.407 175.800 -0.102 0.000 1.116 115 F CA -0.167 57.783 58.000 -0.082 0.000 0.930 115 F CB 2.854 41.820 39.000 -0.057 0.000 1.146 115 F HN 0.654 nan 8.300 nan 0.000 0.447 116 T N -1.224 113.357 114.554 0.044 0.000 2.903 116 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 116 T C -0.955 173.703 174.700 -0.069 0.000 1.093 116 T CA -0.907 61.163 62.100 -0.051 0.000 1.002 116 T CB 1.889 70.740 68.868 -0.029 0.000 1.127 116 T HN 0.539 nan 8.240 nan 0.000 0.488 117 S N 0.394 115.961 115.700 -0.222 0.000 2.542 117 S HA 0.788 5.258 4.470 -0.000 0.000 0.293 117 S C -1.347 173.207 174.600 -0.078 0.000 1.089 117 S CA -0.566 57.537 58.200 -0.162 0.000 0.961 117 S CB 1.241 64.300 63.200 -0.235 0.000 1.062 117 S HN 0.834 nan 8.310 nan 0.000 0.483 118 V N 3.580 123.491 119.914 -0.004 0.000 2.686 118 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 118 V C -1.393 174.714 176.094 0.022 0.000 1.065 118 V CA -0.898 61.417 62.300 0.026 0.000 0.894 118 V CB 2.229 34.058 31.823 0.011 0.000 1.004 118 V HN 0.837 nan 8.190 nan 0.000 0.424 119 D N 3.389 123.813 120.400 0.040 0.000 2.256 119 D HA 0.714 5.354 4.640 -0.000 0.000 0.246 119 D C -0.849 175.457 176.300 0.009 0.000 1.042 119 D CA -0.255 53.757 54.000 0.020 0.000 0.841 119 D CB 2.299 43.119 40.800 0.033 0.000 1.223 119 D HN 0.224 nan 8.370 nan 0.000 0.470 120 L N 1.341 122.562 121.223 -0.004 0.000 2.322 120 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 120 L C 0.465 177.337 176.870 0.004 0.000 1.014 120 L CA -0.159 54.681 54.840 -0.000 0.000 0.815 120 L CB 2.056 44.114 42.059 -0.001 0.000 1.247 120 L HN 0.201 nan 8.230 nan 0.000 0.421 121 T N 1.841 116.399 114.554 0.006 0.000 2.909 121 T HA 0.297 4.647 4.350 -0.000 0.000 0.299 121 T C -0.767 173.937 174.700 0.007 0.000 1.073 121 T CA -0.686 61.418 62.100 0.007 0.000 0.999 121 T CB 1.701 70.572 68.868 0.006 0.000 1.098 121 T HN 0.530 nan 8.240 nan 0.000 0.477 122 N N 2.323 121.028 118.700 0.009 0.000 2.475 122 N HA 0.082 4.822 4.740 -0.000 0.000 0.267 122 N C 1.070 176.584 175.510 0.006 0.000 1.169 122 N CA 0.122 53.177 53.050 0.008 0.000 0.947 122 N CB 1.144 39.638 38.487 0.011 0.000 1.061 122 N HN 0.643 nan 8.380 nan 0.000 0.466 123 K N 3.517 123.919 120.400 0.004 0.000 2.057 123 K HA -0.138 4.181 4.320 -0.000 0.000 0.207 123 K C 1.560 178.162 176.600 0.003 0.000 1.049 123 K CA 1.506 57.795 56.287 0.003 0.000 0.931 123 K CB -0.065 32.436 32.500 0.002 0.000 0.714 123 K HN 0.643 nan 8.250 nan 0.000 0.440 124 A N 0.219 123.042 122.820 0.005 0.000 1.897 124 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 124 A C 2.073 179.659 177.584 0.004 0.000 1.181 124 A CA 2.028 54.068 52.037 0.005 0.000 0.620 124 A CB -0.591 18.413 19.000 0.006 0.000 0.821 124 A HN 0.593 nan 8.150 nan 0.000 0.443 125 T N -5.861 108.696 114.554 0.005 0.000 2.990 125 T HA 0.420 4.770 4.350 -0.000 0.000 0.250 125 T C 1.485 176.188 174.700 0.005 0.000 1.041 125 T CA 1.115 63.218 62.100 0.005 0.000 1.010 125 T CB 0.357 69.229 68.868 0.007 0.000 1.003 125 T HN 1.681 nan 8.240 nan 0.000 0.499 126 G N 1.847 110.650 108.800 0.005 0.000 2.184 126 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 126 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 126 G C 0.103 175.006 174.900 0.005 0.000 0.975 126 G CA 0.105 45.208 45.100 0.004 0.000 0.642 126 G HN 0.590 nan 8.290 nan 0.000 0.536 127 K N 0.453 120.857 120.400 0.007 0.000 2.350 127 K HA 0.326 4.646 4.320 -0.000 0.000 0.279 127 K C 1.040 177.647 176.600 0.011 0.000 1.027 127 K CA -0.481 55.812 56.287 0.009 0.000 0.969 127 K CB 0.865 33.371 32.500 0.011 0.000 0.954 127 K HN 0.318 nan 8.250 nan 0.000 0.474 128 L N 4.526 125.755 121.223 0.010 0.000 2.513 128 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 128 L C 1.602 178.482 176.870 0.017 0.000 1.187 128 L CA 0.131 54.978 54.840 0.010 0.000 0.895 128 L CB 0.306 42.370 42.059 0.007 0.000 1.147 128 L HN 0.587 nan 8.230 nan 0.000 0.483 129 I N 3.223 123.804 120.570 0.018 0.000 2.385 129 I HA 0.102 4.272 4.170 -0.000 0.000 0.244 129 I C 0.806 176.941 176.117 0.031 0.000 1.089 129 I CA 0.562 61.882 61.300 0.035 0.000 1.410 129 I CB 0.188 38.211 38.000 0.038 0.000 1.117 129 I HN 0.678 nan 8.210 nan 0.000 0.429 130 A N -0.027 122.785 122.820 -0.013 0.000 2.612 130 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 130 A C -1.245 176.283 177.584 -0.093 0.000 1.075 130 A CA -0.381 51.600 52.037 -0.094 0.000 0.680 130 A CB 1.681 20.568 19.000 -0.188 0.000 1.279 130 A HN 0.142 nan 8.150 nan 0.000 0.411 131 Q N 0.200 119.923 119.800 -0.128 0.000 2.347 131 Q HA 0.623 4.963 4.340 -0.000 0.000 0.271 131 Q C -0.475 175.455 176.000 -0.117 0.000 1.064 131 Q CA -0.501 55.252 55.803 -0.085 0.000 0.800 131 Q CB 2.296 31.008 28.738 -0.043 0.000 1.304 131 Q HN 1.334 nan 8.270 nan 0.000 0.438 132 G N 2.257 111.009 108.800 -0.079 0.000 2.574 132 G HA2 0.648 4.608 3.960 -0.000 0.000 0.299 132 G HA3 0.648 4.608 3.960 -0.000 0.000 0.299 132 G C -1.691 173.198 174.900 -0.019 0.000 1.298 132 G CA -0.584 44.473 45.100 -0.071 0.000 0.952 132 G HN 0.533 nan 8.290 nan 0.000 0.477 133 R N -0.464 120.041 120.500 0.009 0.000 2.750 133 R HA 0.563 4.903 4.340 -0.000 0.000 0.281 133 R C -1.582 174.797 176.300 0.132 0.000 0.972 133 R CA -0.818 55.315 56.100 0.055 0.000 0.912 133 R CB 2.018 32.347 30.300 0.050 0.000 1.187 133 R HN 0.747 nan 8.270 nan 0.000 0.464 134 H N 1.495 120.571 119.070 0.009 0.000 3.017 134 H HA 0.277 4.833 4.556 -0.000 0.000 0.340 134 H C -1.544 173.777 175.328 -0.012 0.000 1.014 134 H CA -0.520 55.527 56.048 -0.002 0.000 1.341 134 H CB 2.009 31.762 29.762 -0.016 0.000 1.739 134 H HN 0.482 nan 8.280 nan 0.000 0.506 135 T N 5.916 120.435 114.554 -0.059 0.000 2.771 135 T HA 0.337 4.687 4.350 -0.000 0.000 0.281 135 T C -0.423 174.064 174.700 -0.355 0.000 0.982 135 T CA -0.715 61.234 62.100 -0.252 0.000 0.978 135 T CB 1.174 69.978 68.868 -0.107 0.000 0.930 135 T HN 0.456 nan 8.240 nan 0.000 0.447 136 K N 1.641 121.772 120.400 -0.448 0.000 2.328 136 K HA 0.420 4.740 4.320 -0.000 0.000 0.246 136 K C -0.943 175.524 176.600 -0.222 0.000 0.955 136 K CA -1.016 55.079 56.287 -0.320 0.000 0.817 136 K CB 2.038 34.323 32.500 -0.359 0.000 1.208 136 K HN 0.630 nan 8.250 nan 0.000 0.432 137 H N 1.928 120.881 119.070 -0.195 0.000 2.467 137 H HA 0.366 4.922 4.556 -0.000 0.000 0.326 137 H C -1.169 174.090 175.328 -0.116 0.000 1.094 137 H CA -0.464 55.496 56.048 -0.148 0.000 1.253 137 H CB 0.551 30.255 29.762 -0.098 0.000 1.439 137 H HN 0.310 nan 8.280 nan 0.000 0.479 138 L N 5.156 126.029 121.223 -0.584 0.000 2.307 138 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 138 L C 1.068 177.619 176.870 -0.531 0.000 1.023 138 L CA -0.787 53.808 54.840 -0.408 0.000 0.810 138 L CB 1.783 43.686 42.059 -0.261 0.000 1.231 138 L HN 0.782 nan 8.230 nan 0.000 0.423 139 G N 0.000 108.635 108.800 -0.274 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925