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 2zgq_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSAANLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL EHHHHH 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.318 176.300 0.030 0.000 1.140 0 M CA 0.000 55.314 55.300 0.024 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 Q N 0.994 120.815 119.800 0.035 0.000 2.352 1 Q HA 0.716 5.048 4.340 -0.013 0.000 0.260 1 Q C 0.598 176.622 176.000 0.041 0.000 0.976 1 Q CA 0.455 56.288 55.803 0.050 0.000 0.881 1 Q CB 0.942 29.716 28.738 0.060 0.000 1.235 1 Q HN 0.817 nan 8.270 nan 0.000 0.419 2 G N -0.404 108.422 108.800 0.043 0.000 2.677 2 G HA2 0.585 4.537 3.960 -0.013 0.000 0.291 2 G HA3 0.585 4.537 3.960 -0.013 0.000 0.291 2 G C -1.677 173.207 174.900 -0.027 0.000 1.435 2 G CA -0.639 44.466 45.100 0.009 0.000 0.826 2 G HN 0.408 nan 8.290 nan 0.000 0.491 3 V N 1.488 121.349 119.914 -0.089 0.000 2.495 3 V HA 0.543 4.655 4.120 -0.013 0.000 0.298 3 V C -0.623 175.337 176.094 -0.224 0.000 1.031 3 V CA -1.063 61.105 62.300 -0.220 0.000 0.871 3 V CB 1.672 33.357 31.823 -0.229 0.000 0.988 3 V HN 0.671 nan 8.190 nan 0.000 0.432 4 N N 4.063 122.603 118.700 -0.267 0.000 2.269 4 N HA 0.669 5.402 4.740 -0.013 0.000 0.304 4 N C -1.284 173.968 175.510 -0.430 0.000 1.072 4 N CA -0.441 52.410 53.050 -0.332 0.000 0.802 4 N CB 2.943 41.299 38.487 -0.219 0.000 1.348 4 N HN 0.513 nan 8.380 nan 0.000 0.484 5 I N 2.277 122.497 120.570 -0.582 0.000 2.465 5 I HA 0.384 4.547 4.170 -0.013 0.000 0.291 5 I C -1.275 174.496 176.117 -0.578 0.000 1.014 5 I CA -0.703 60.339 61.300 -0.431 0.000 1.093 5 I CB 1.128 38.959 38.000 -0.282 0.000 1.267 5 I HN 0.358 nan 8.210 nan 0.000 0.431 6 Y N 3.885 124.143 120.300 -0.069 0.000 2.406 6 Y HA 0.400 4.942 4.550 -0.014 0.000 0.340 6 Y C -0.243 175.657 175.900 0.001 0.000 0.975 6 Y CA -1.095 56.988 58.100 -0.028 0.000 1.056 6 Y CB 1.423 39.873 38.460 -0.017 0.000 1.210 6 Y HN 0.422 nan 8.280 nan 0.000 0.448 7 N N 4.150 122.944 118.700 0.156 0.000 2.426 7 N HA 0.428 5.160 4.740 -0.013 0.000 0.257 7 N C -1.007 174.602 175.510 0.166 0.000 1.002 7 N CA -0.224 52.902 53.050 0.126 0.000 0.942 7 N CB 1.293 39.825 38.487 0.075 0.000 1.112 7 N HN 0.605 nan 8.380 nan 0.000 0.499 8 I N 1.202 121.893 120.570 0.202 0.000 2.330 8 I HA 0.184 4.347 4.170 -0.013 0.000 0.289 8 I C 0.407 176.703 176.117 0.298 0.000 1.001 8 I CA -0.478 60.971 61.300 0.248 0.000 1.193 8 I CB 1.123 39.315 38.000 0.318 0.000 1.345 8 I HN 0.163 nan 8.210 nan 0.000 0.461 9 S N 4.259 120.087 115.700 0.213 0.000 2.580 9 S HA 0.465 4.927 4.470 -0.013 0.000 0.274 9 S C 0.488 175.167 174.600 0.131 0.000 1.329 9 S CA -0.715 57.594 58.200 0.183 0.000 1.036 9 S CB 1.302 64.561 63.200 0.098 0.000 0.919 9 S HN 0.722 nan 8.310 nan 0.000 0.515 10 A N 1.623 124.447 122.820 0.006 0.000 2.546 10 A HA 0.463 4.776 4.320 -0.013 0.000 0.243 10 A C 1.430 178.876 177.584 -0.229 0.000 1.063 10 A CA 0.370 52.136 52.037 -0.451 0.000 0.757 10 A CB -1.046 17.692 19.000 -0.438 0.000 0.991 10 A HN 1.815 nan 8.150 nan 0.000 0.503 11 G N 1.530 110.185 108.800 -0.241 0.000 2.132 11 G HA2 -0.024 3.929 3.960 -0.013 0.000 0.234 11 G HA3 -0.024 3.929 3.960 -0.013 0.000 0.234 11 G C 0.357 175.246 174.900 -0.019 0.000 0.989 11 G CA 0.988 46.032 45.100 -0.092 0.000 0.676 11 G HN 2.465 nan 8.290 nan 0.000 0.522 12 T N -2.342 112.221 114.554 0.015 0.000 2.865 12 T HA 0.868 5.210 4.350 -0.013 0.000 0.294 12 T C -0.124 174.630 174.700 0.090 0.000 1.119 12 T CA 0.467 62.595 62.100 0.046 0.000 1.007 12 T CB 2.258 71.157 68.868 0.053 0.000 1.225 12 T HN 1.587 nan 8.240 nan 0.000 0.515 13 S N -0.321 115.413 115.700 0.056 0.000 2.634 13 S HA 0.864 5.326 4.470 -0.013 0.000 0.296 13 S C -1.088 173.529 174.600 0.028 0.000 1.104 13 S CA -0.843 57.393 58.200 0.060 0.000 0.920 13 S CB 1.696 64.873 63.200 -0.039 0.000 1.111 13 S HN 1.364 nan 8.310 nan 0.000 0.493 14 V N 0.690 120.609 119.914 0.008 0.000 2.888 14 V HA 0.469 4.582 4.120 -0.013 0.000 0.309 14 V C -1.791 174.236 176.094 -0.111 0.000 1.114 14 V CA -0.714 61.561 62.300 -0.043 0.000 0.940 14 V CB 2.056 33.842 31.823 -0.062 0.000 1.021 14 V HN 1.049 nan 8.190 nan 0.000 0.426 15 D N 5.562 125.913 120.400 -0.083 0.000 2.249 15 D HA 0.381 5.013 4.640 -0.013 0.000 0.246 15 D C -0.044 176.191 176.300 -0.108 0.000 1.114 15 D CA 0.064 54.017 54.000 -0.078 0.000 0.854 15 D CB 1.782 42.564 40.800 -0.031 0.000 1.132 15 D HN 0.453 nan 8.370 nan 0.000 0.461 16 L N 1.604 122.739 121.223 -0.147 0.000 2.426 16 L HA 0.147 4.480 4.340 -0.013 0.000 0.271 16 L C 1.619 178.544 176.870 0.091 0.000 1.169 16 L CA -0.397 54.377 54.840 -0.110 0.000 0.836 16 L CB 0.765 42.766 42.059 -0.097 0.000 1.112 16 L HN 0.444 nan 8.230 nan 0.000 0.465 17 A N 2.872 125.838 122.820 0.244 0.000 2.016 17 A HA 0.348 4.660 4.320 -0.013 0.000 0.217 17 A C 0.949 178.592 177.584 0.098 0.000 1.162 17 A CA 1.104 53.231 52.037 0.150 0.000 0.662 17 A CB -0.045 19.035 19.000 0.133 0.000 0.812 17 A HN 0.734 nan 8.150 nan 0.000 0.450 18 A N 0.646 123.533 122.820 0.113 0.000 2.375 18 A HA 0.635 4.947 4.320 -0.013 0.000 0.295 18 A C -2.950 174.676 177.584 0.069 0.000 1.066 18 A CA -1.645 50.436 52.037 0.074 0.000 0.722 18 A CB 0.927 19.965 19.000 0.062 0.000 1.206 18 A HN 0.129 nan 8.150 nan 0.000 0.435 19 P HA 0.200 nan 4.420 nan 0.000 0.269 19 P C -0.416 176.921 177.300 0.062 0.000 1.215 19 P CA 0.078 63.210 63.100 0.054 0.000 0.780 19 P CB 0.912 32.644 31.700 0.053 0.000 0.898 20 V N 2.347 122.301 119.914 0.067 0.000 2.350 20 V HA 0.336 4.448 4.120 -0.013 0.000 0.276 20 V C 0.923 177.078 176.094 0.102 0.000 1.028 20 V CA 0.188 62.537 62.300 0.081 0.000 0.860 20 V CB 0.849 32.718 31.823 0.077 0.000 0.990 20 V HN 0.758 nan 8.190 nan 0.000 0.453 21 T N 2.790 117.402 114.554 0.096 0.000 2.676 21 T HA 0.348 4.690 4.350 -0.013 0.000 0.269 21 T C 0.145 174.902 174.700 0.094 0.000 0.952 21 T CA -0.330 61.825 62.100 0.093 0.000 1.040 21 T CB 1.701 70.613 68.868 0.073 0.000 1.352 21 T HN 0.589 nan 8.240 nan 0.000 0.554 22 T N 1.495 116.094 114.554 0.076 0.000 2.866 22 T HA 0.406 4.749 4.350 -0.013 0.000 0.293 22 T C 1.275 176.035 174.700 0.100 0.000 1.005 22 T CA 1.288 63.435 62.100 0.079 0.000 1.162 22 T CB -0.202 68.702 68.868 0.059 0.000 0.968 22 T HN 1.216 nan 8.240 nan 0.000 0.530 23 G N 3.288 112.168 108.800 0.134 0.000 2.194 23 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.236 23 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.236 23 G C -0.103 174.889 174.900 0.154 0.000 0.987 23 G CA -0.239 44.954 45.100 0.155 0.000 0.635 23 G HN 0.651 nan 8.290 nan 0.000 0.520 24 D N -0.030 120.450 120.400 0.133 0.000 2.432 24 D HA 0.757 5.389 4.640 -0.013 0.000 0.258 24 D C 0.791 177.148 176.300 0.096 0.000 1.146 24 D CA 0.023 54.096 54.000 0.122 0.000 1.015 24 D CB 1.250 42.114 40.800 0.107 0.000 1.107 24 D HN 0.326 nan 8.370 nan 0.000 0.529 25 I N -0.019 120.595 120.570 0.074 0.000 2.769 25 I HA 0.407 4.570 4.170 -0.013 0.000 0.298 25 I C -1.002 175.119 176.117 0.008 0.000 1.128 25 I CA -1.089 60.180 61.300 -0.051 0.000 1.031 25 I CB 2.626 40.533 38.000 -0.156 0.000 1.235 25 I HN -0.062 nan 8.210 nan 0.000 0.423 26 V N 3.938 123.788 119.914 -0.106 0.000 2.668 26 V HA 0.615 4.727 4.120 -0.013 0.000 0.304 26 V C -0.964 174.995 176.094 -0.225 0.000 1.071 26 V CA 0.180 62.389 62.300 -0.152 0.000 0.894 26 V CB 2.282 33.985 31.823 -0.200 0.000 1.008 26 V HN 0.844 nan 8.190 nan 0.000 0.425 27 T N 7.458 121.875 114.554 -0.227 0.000 2.848 27 T HA 0.634 4.976 4.350 -0.013 0.000 0.285 27 T C -0.998 173.480 174.700 -0.371 0.000 0.995 27 T CA -0.054 61.886 62.100 -0.266 0.000 0.970 27 T CB 1.087 69.808 68.868 -0.246 0.000 0.976 27 T HN 0.408 nan 8.240 nan 0.000 0.441 28 F N 2.589 122.369 119.950 -0.284 0.000 2.415 28 F HA 0.607 5.125 4.527 -0.016 0.000 0.348 28 F C -0.253 175.262 175.800 -0.475 0.000 1.119 28 F CA -1.097 56.764 58.000 -0.233 0.000 1.069 28 F CB 0.719 39.591 39.000 -0.213 0.000 1.124 28 F HN 0.438 nan 8.300 nan 0.000 0.472 29 F N 1.549 121.455 119.950 -0.073 0.000 2.436 29 F HA 0.495 5.017 4.527 -0.008 0.000 0.340 29 F C 0.280 175.930 175.800 -0.251 0.000 1.113 29 F CA -0.676 57.235 58.000 -0.148 0.000 1.022 29 F CB 1.939 40.886 39.000 -0.088 0.000 1.128 29 F HN 0.316 nan 8.300 nan 0.000 0.466 30 S N 0.764 116.335 115.700 -0.214 0.000 2.502 30 S HA 0.366 4.828 4.470 -0.013 0.000 0.304 30 S C 0.398 174.946 174.600 -0.087 0.000 1.097 30 S CA -0.550 57.481 58.200 -0.282 0.000 1.045 30 S CB 1.078 63.843 63.200 -0.726 0.000 1.019 30 S HN 0.656 nan 8.310 nan 0.000 0.481 31 S N 2.889 118.574 115.700 -0.026 0.000 2.671 31 S HA 0.581 5.043 4.470 -0.013 0.000 0.220 31 S C 0.417 175.026 174.600 0.016 0.000 0.951 31 S CA -0.030 58.176 58.200 0.009 0.000 0.932 31 S CB -0.255 62.955 63.200 0.016 0.000 0.777 31 S HN 1.059 nan 8.310 nan 0.000 0.508 32 A N 0.188 123.020 122.820 0.019 0.000 2.587 32 A HA 0.889 5.202 4.320 -0.013 0.000 0.293 32 A C -0.988 176.630 177.584 0.058 0.000 1.087 32 A CA -0.466 51.592 52.037 0.035 0.000 0.692 32 A CB 1.169 20.196 19.000 0.046 0.000 1.291 32 A HN 1.057 nan 8.150 nan 0.000 0.407 33 A N 1.813 124.633 122.820 0.000 0.000 3.007 33 A HA 0.542 4.854 4.320 -0.013 0.000 0.314 33 A C -0.990 176.505 177.584 -0.149 0.000 1.153 33 A CA -0.609 51.373 52.037 -0.092 0.000 0.780 33 A CB 0.086 19.028 19.000 -0.097 0.000 1.258 33 A HN 0.580 nan 8.150 nan 0.000 0.460 34 N N 2.788 121.390 118.700 -0.164 0.000 3.034 34 N HA 0.171 4.904 4.740 -0.013 0.000 0.265 34 N C 0.368 175.755 175.510 -0.206 0.000 1.166 34 N CA -0.146 52.816 53.050 -0.147 0.000 1.081 34 N CB 0.907 39.333 38.487 -0.101 0.000 1.378 34 N HN 0.640 nan 8.380 nan 0.000 0.520 35 L N 0.306 121.405 121.223 -0.207 0.000 2.660 35 L HA 0.120 4.452 4.340 -0.013 0.000 0.238 35 L C 0.377 177.177 176.870 -0.117 0.000 1.161 35 L CA 0.309 55.029 54.840 -0.200 0.000 0.937 35 L CB -0.253 41.695 42.059 -0.185 0.000 1.122 35 L HN 0.222 nan 8.230 nan 0.000 0.435 36 N N -0.335 118.305 118.700 -0.100 0.000 2.475 36 N HA 0.169 4.901 4.740 -0.013 0.000 0.272 36 N C 1.056 176.529 175.510 -0.063 0.000 1.482 36 N CA 0.181 53.191 53.050 -0.067 0.000 0.863 36 N CB 1.193 39.651 38.487 -0.049 0.000 1.400 36 N HN 0.081 nan 8.380 nan 0.000 0.489 37 A N 0.513 123.285 122.820 -0.081 0.000 2.209 37 A HA 0.464 4.777 4.320 -0.013 0.000 0.212 37 A C 1.286 178.838 177.584 -0.054 0.000 1.158 37 A CA 1.028 53.023 52.037 -0.069 0.000 0.742 37 A CB -0.170 18.777 19.000 -0.088 0.000 0.790 37 A HN 0.456 nan 8.150 nan 0.000 0.472 38 G N -2.157 106.612 108.800 -0.052 0.000 2.549 38 G HA2 0.401 4.354 3.960 -0.013 0.000 0.404 38 G HA3 0.401 4.354 3.960 -0.013 0.000 0.404 38 G C -0.032 174.843 174.900 -0.042 0.000 1.292 38 G CA -0.409 44.667 45.100 -0.040 0.000 0.935 38 G HN 1.554 nan 8.290 nan 0.000 0.512 39 A N 0.005 122.805 122.820 -0.034 0.000 2.401 39 A HA 0.776 5.089 4.320 -0.013 0.000 0.259 39 A C 1.305 178.868 177.584 -0.034 0.000 1.103 39 A CA 1.238 53.255 52.037 -0.033 0.000 0.789 39 A CB 0.346 19.330 19.000 -0.026 0.000 1.035 39 A HN 2.397 nan 8.150 nan 0.000 0.491 40 G N 0.356 109.134 108.800 -0.037 0.000 2.570 40 G HA2 0.351 4.304 3.960 -0.013 0.000 0.276 40 G HA3 0.351 4.304 3.960 -0.013 0.000 0.276 40 G C 0.245 175.128 174.900 -0.028 0.000 1.346 40 G CA -0.069 45.010 45.100 -0.037 0.000 1.034 40 G HN 1.098 nan 8.290 nan 0.000 0.512 41 N N -0.720 117.967 118.700 -0.022 0.000 2.642 41 N HA 0.264 4.996 4.740 -0.013 0.000 0.308 41 N C -1.597 173.909 175.510 -0.006 0.000 1.914 41 N CA -0.899 52.142 53.050 -0.014 0.000 0.893 41 N CB 1.598 40.079 38.487 -0.010 0.000 1.322 41 N HN 0.318 nan 8.380 nan 0.000 0.490 42 P HA 0.072 nan 4.420 nan 0.000 0.245 42 P C -0.569 176.708 177.300 -0.039 0.000 1.203 42 P CA 0.158 63.241 63.100 -0.028 0.000 0.792 42 P CB 0.236 31.916 31.700 -0.034 0.000 0.997 43 N N 0.804 119.483 118.700 -0.035 0.000 2.499 43 N HA 0.120 4.852 4.740 -0.013 0.000 0.281 43 N C 0.982 176.471 175.510 -0.036 0.000 1.098 43 N CA -0.539 52.485 53.050 -0.044 0.000 0.979 43 N CB 0.816 39.279 38.487 -0.039 0.000 1.121 43 N HN -0.046 nan 8.380 nan 0.000 0.466 44 N N 0.359 119.034 118.700 -0.041 0.000 2.251 44 N HA 0.001 4.733 4.740 -0.013 0.000 0.181 44 N C -0.315 175.159 175.510 -0.060 0.000 1.019 44 N CA 1.096 54.109 53.050 -0.062 0.000 0.862 44 N CB 0.415 38.843 38.487 -0.098 0.000 0.992 44 N HN 0.478 nan 8.380 nan 0.000 0.429 45 T N -0.074 114.463 114.554 -0.027 0.000 2.982 45 T HA 0.336 4.678 4.350 -0.013 0.000 0.321 45 T C -0.652 174.114 174.700 0.111 0.000 1.229 45 T CA -0.763 61.356 62.100 0.031 0.000 1.044 45 T CB 2.430 71.210 68.868 -0.146 0.000 1.184 45 T HN 0.129 nan 8.240 nan 0.000 0.477 46 T N 0.654 115.276 114.554 0.114 0.000 2.900 46 T HA 0.823 5.165 4.350 -0.013 0.000 0.295 46 T C -1.100 173.645 174.700 0.075 0.000 1.044 46 T CA -0.900 61.198 62.100 -0.004 0.000 0.995 46 T CB 1.034 69.885 68.868 -0.028 0.000 1.072 46 T HN 0.436 nan 8.240 nan 0.000 0.473 47 L N 2.806 123.970 121.223 -0.098 0.000 2.381 47 L HA 0.595 4.927 4.340 -0.013 0.000 0.274 47 L C -0.612 176.155 176.870 -0.172 0.000 0.988 47 L CA -0.976 53.734 54.840 -0.216 0.000 0.824 47 L CB 1.830 43.566 42.059 -0.538 0.000 1.263 47 L HN 0.706 nan 8.230 nan 0.000 0.410 48 N N 4.341 123.006 118.700 -0.059 0.000 2.240 48 N HA 0.622 5.354 4.740 -0.013 0.000 0.302 48 N C -1.294 174.099 175.510 -0.195 0.000 1.106 48 N CA -0.579 52.382 53.050 -0.148 0.000 0.778 48 N CB 3.092 41.427 38.487 -0.254 0.000 1.431 48 N HN 0.380 nan 8.380 nan 0.000 0.479 49 L N 2.022 123.054 121.223 -0.318 0.000 2.325 49 L HA 0.540 4.872 4.340 -0.013 0.000 0.281 49 L C -0.915 175.755 176.870 -0.333 0.000 1.004 49 L CA -0.626 54.101 54.840 -0.187 0.000 0.823 49 L CB 0.712 42.677 42.059 -0.156 0.000 1.236 49 L HN 0.347 nan 8.230 nan 0.000 0.415 50 F N 1.414 121.362 119.950 -0.002 0.000 2.458 50 F HA 0.677 5.198 4.527 -0.010 0.000 0.330 50 F C 0.758 176.558 175.800 -0.001 0.000 1.082 50 F CA -0.527 57.445 58.000 -0.046 0.000 0.995 50 F CB 1.773 40.694 39.000 -0.130 0.000 1.170 50 F HN 0.472 nan 8.300 nan 0.000 0.478 51 A N 1.551 124.497 122.820 0.210 0.000 2.271 51 A HA 0.352 4.665 4.320 -0.013 0.000 0.288 51 A C 1.319 178.969 177.584 0.111 0.000 1.094 51 A CA -0.339 51.785 52.037 0.145 0.000 0.828 51 A CB 0.536 19.614 19.000 0.130 0.000 1.091 51 A HN 0.888 nan 8.150 nan 0.000 0.493 52 E N 1.012 121.257 120.200 0.076 0.000 2.108 52 E HA -0.295 4.047 4.350 -0.013 0.000 0.203 52 E C 1.310 177.925 176.600 0.025 0.000 1.022 52 E CA 2.615 59.040 56.400 0.043 0.000 0.823 52 E CB -0.353 29.369 29.700 0.037 0.000 0.744 52 E HN 0.836 nan 8.360 nan 0.000 0.456 53 N N -0.938 117.784 118.700 0.037 0.000 2.571 53 N HA 0.038 4.771 4.740 -0.013 0.000 0.189 53 N C 1.181 176.700 175.510 0.016 0.000 1.154 53 N CA 1.040 54.104 53.050 0.023 0.000 0.907 53 N CB 0.286 38.793 38.487 0.033 0.000 0.977 53 N HN 0.349 nan 8.380 nan 0.000 0.449 54 G N -1.918 106.896 108.800 0.022 0.000 2.194 54 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.236 54 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.236 54 G C 0.288 175.251 174.900 0.104 0.000 0.987 54 G CA -0.003 45.093 45.100 -0.007 0.000 0.635 54 G HN 0.796 nan 8.290 nan 0.000 0.520 55 A N -0.325 122.577 122.820 0.136 0.000 2.466 55 A HA 0.552 4.865 4.320 -0.013 0.000 0.238 55 A C -0.045 177.665 177.584 0.211 0.000 1.074 55 A CA 0.201 52.346 52.037 0.179 0.000 0.774 55 A CB 0.145 19.233 19.000 0.146 0.000 1.015 55 A HN 0.741 nan 8.150 nan 0.000 0.498 56 Y N 2.675 123.034 120.300 0.098 0.000 2.650 56 Y HA 0.183 4.725 4.550 -0.014 0.000 0.343 56 Y C 0.971 176.900 175.900 0.048 0.000 1.078 56 Y CA -0.491 57.590 58.100 -0.032 0.000 1.356 56 Y CB 0.564 39.017 38.460 -0.012 0.000 1.204 56 Y HN 0.575 nan 8.280 nan 0.000 0.508 57 L N 2.366 123.676 121.223 0.145 0.000 2.017 57 L HA -0.121 4.212 4.340 -0.013 0.000 0.208 57 L C 0.238 177.255 176.870 0.246 0.000 1.073 57 L CA 1.345 56.330 54.840 0.242 0.000 0.745 57 L CB -0.530 41.683 42.059 0.258 0.000 0.894 57 L HN 0.469 nan 8.230 nan 0.000 0.432 58 L N -1.729 119.500 121.223 0.010 0.000 2.470 58 L HA 0.382 4.714 4.340 -0.013 0.000 0.268 58 L C -1.237 175.606 176.870 -0.046 0.000 0.964 58 L CA -0.530 54.233 54.840 -0.128 0.000 0.839 58 L CB 1.480 43.229 42.059 -0.516 0.000 1.276 58 L HN 0.202 nan 8.230 nan 0.000 0.403 59 H N 5.097 124.095 119.070 -0.121 0.000 2.708 59 H HA 0.657 5.206 4.556 -0.012 0.000 0.320 59 H C -1.384 173.753 175.328 -0.318 0.000 0.991 59 H CA -0.454 55.520 56.048 -0.124 0.000 1.243 59 H CB 0.916 30.665 29.762 -0.022 0.000 1.446 59 H HN 0.606 nan 8.280 nan 0.000 0.502 60 I N 4.714 124.898 120.570 -0.643 0.000 2.339 60 I HA 0.542 4.705 4.170 -0.013 0.000 0.290 60 I C -0.330 175.211 176.117 -0.959 0.000 0.994 60 I CA -0.748 60.039 61.300 -0.855 0.000 1.191 60 I CB 1.448 39.084 38.000 -0.606 0.000 1.343 60 I HN 0.693 nan 8.210 nan 0.000 0.458 61 A N 6.897 129.080 122.820 -1.061 0.000 2.330 61 A HA 0.795 5.107 4.320 -0.013 0.000 0.313 61 A C -1.133 176.028 177.584 -0.705 0.000 1.124 61 A CA -0.355 51.239 52.037 -0.739 0.000 0.774 61 A CB 0.621 19.253 19.000 -0.612 0.000 1.198 61 A HN 0.521 nan 8.150 nan 0.000 0.465 62 F N 1.612 121.363 119.950 -0.331 0.000 2.404 62 F HA 0.556 5.074 4.527 -0.016 0.000 0.354 62 F C 0.878 176.554 175.800 -0.206 0.000 1.122 62 F CA -0.101 57.744 58.000 -0.258 0.000 1.080 62 F CB 1.762 40.604 39.000 -0.262 0.000 1.131 62 F HN 0.491 nan 8.300 nan 0.000 0.471 63 R N 4.593 125.080 120.500 -0.021 0.000 2.422 63 R HA 0.380 4.713 4.340 -0.013 0.000 0.307 63 R C 0.420 176.708 176.300 -0.020 0.000 1.004 63 R CA -0.484 55.592 56.100 -0.039 0.000 0.882 63 R CB 1.531 31.787 30.300 -0.074 0.000 1.164 63 R HN 0.770 nan 8.270 nan 0.000 0.489 64 L N 2.129 123.337 121.223 -0.025 0.000 2.072 64 L HA -0.214 4.118 4.340 -0.013 0.000 0.205 64 L C 2.635 179.491 176.870 -0.023 0.000 1.079 64 L CA 1.143 55.967 54.840 -0.026 0.000 0.752 64 L CB -0.234 41.795 42.059 -0.050 0.000 0.906 64 L HN 0.627 nan 8.230 nan 0.000 0.436 65 Q N 0.525 120.309 119.800 -0.028 0.000 2.364 65 Q HA -0.228 4.104 4.340 -0.013 0.000 0.209 65 Q C 1.126 177.114 176.000 -0.021 0.000 0.977 65 Q CA 1.598 57.387 55.803 -0.023 0.000 0.885 65 Q CB -0.224 28.500 28.738 -0.025 0.000 0.941 65 Q HN 0.598 nan 8.270 nan 0.000 0.464 66 E N 0.416 120.601 120.200 -0.024 0.000 2.489 66 E HA 0.019 4.361 4.350 -0.013 0.000 0.204 66 E C -0.331 176.259 176.600 -0.016 0.000 1.006 66 E CA -0.048 56.337 56.400 -0.024 0.000 0.936 66 E CB 0.191 29.868 29.700 -0.039 0.000 1.002 66 E HN 0.363 nan 8.360 nan 0.000 0.488 67 N N 1.014 119.710 118.700 -0.008 0.000 2.705 67 N HA -0.181 4.551 4.740 -0.013 0.000 0.255 67 N C -1.506 174.010 175.510 0.009 0.000 1.008 67 N CA 0.578 53.634 53.050 0.009 0.000 0.742 67 N CB -0.985 37.508 38.487 0.012 0.000 0.906 67 N HN 0.105 nan 8.380 nan 0.000 0.541 68 V N 0.858 120.767 119.914 -0.008 0.000 3.178 68 V HA 0.687 4.799 4.120 -0.013 0.000 0.302 68 V C -0.885 175.147 176.094 -0.104 0.000 1.262 68 V CA -0.946 61.333 62.300 -0.035 0.000 1.030 68 V CB 2.041 33.832 31.823 -0.054 0.000 1.074 68 V HN 0.187 nan 8.190 nan 0.000 0.438 69 I N 5.004 125.470 120.570 -0.174 0.000 2.436 69 I HA 0.523 4.686 4.170 -0.013 0.000 0.289 69 I C -0.737 175.047 176.117 -0.555 0.000 1.010 69 I CA -0.481 60.530 61.300 -0.483 0.000 1.098 69 I CB 1.875 39.576 38.000 -0.499 0.000 1.266 69 I HN 0.420 nan 8.210 nan 0.000 0.434 70 I N 5.771 125.882 120.570 -0.764 0.000 2.493 70 I HA 0.440 4.602 4.170 -0.013 0.000 0.298 70 I C -1.095 174.485 176.117 -0.894 0.000 0.998 70 I CA -0.512 60.437 61.300 -0.586 0.000 1.137 70 I CB 1.609 39.368 38.000 -0.402 0.000 1.310 70 I HN 0.310 nan 8.210 nan 0.000 0.445 71 F N 4.629 124.436 119.950 -0.238 0.000 2.529 71 F HA 0.566 5.090 4.527 -0.006 0.000 0.320 71 F C 0.084 175.818 175.800 -0.110 0.000 1.118 71 F CA -0.610 57.211 58.000 -0.298 0.000 0.915 71 F CB 1.467 40.253 39.000 -0.357 0.000 1.161 71 F HN 0.376 nan 8.300 nan 0.000 0.445 72 N N 0.061 118.788 118.700 0.045 0.000 3.277 72 N HA 0.629 5.361 4.740 -0.013 0.000 0.278 72 N C -1.688 174.049 175.510 0.378 0.000 1.544 72 N CA -0.532 52.671 53.050 0.255 0.000 0.869 72 N CB 2.325 40.851 38.487 0.065 0.000 1.584 72 N HN 0.495 nan 8.380 nan 0.000 0.564 73 S N -0.622 115.386 115.700 0.513 0.000 2.638 73 S HA 0.861 5.323 4.470 -0.013 0.000 0.274 73 S C -1.237 173.584 174.600 0.368 0.000 1.157 73 S CA -0.834 57.649 58.200 0.472 0.000 0.826 73 S CB 2.704 66.151 63.200 0.412 0.000 1.139 73 S HN 0.781 nan 8.310 nan 0.000 0.474 74 R N -0.042 120.552 120.500 0.156 0.000 2.753 74 R HA 0.366 4.698 4.340 -0.013 0.000 0.272 74 R C -2.005 174.299 176.300 0.008 0.000 1.034 74 R CA -0.930 55.124 56.100 -0.076 0.000 0.869 74 R CB 0.515 30.438 30.300 -0.629 0.000 1.264 74 R HN 0.449 nan 8.270 nan 0.000 0.481 75 Q N 1.445 121.231 119.800 -0.024 0.000 2.260 75 Q HA 0.241 4.573 4.340 -0.013 0.000 0.242 75 Q C -1.692 174.316 176.000 0.015 0.000 0.932 75 Q CA -2.090 53.731 55.803 0.030 0.000 0.891 75 Q CB 1.332 30.077 28.738 0.012 0.000 1.222 75 Q HN 0.491 nan 8.270 nan 0.000 0.453 76 P HA -0.158 nan 4.420 nan 0.000 0.218 76 P C -0.138 177.159 177.300 -0.005 0.000 1.148 76 P CA 1.481 64.625 63.100 0.073 0.000 0.822 76 P CB 0.440 32.172 31.700 0.054 0.000 0.784 77 D N -0.645 119.740 120.400 -0.024 0.000 2.462 77 D HA 0.221 4.853 4.640 -0.013 0.000 0.221 77 D C 1.092 177.355 176.300 -0.061 0.000 1.173 77 D CA 0.072 54.048 54.000 -0.040 0.000 0.831 77 D CB 1.014 41.801 40.800 -0.022 0.000 1.001 77 D HN 0.171 nan 8.370 nan 0.000 0.499 78 G N 1.663 110.408 108.800 -0.092 0.000 2.735 78 G HA2 0.558 4.510 3.960 -0.013 0.000 0.301 78 G HA3 0.558 4.510 3.960 -0.013 0.000 0.301 78 G C -2.709 172.080 174.900 -0.184 0.000 1.279 78 G CA -1.042 43.997 45.100 -0.101 0.000 1.019 78 G HN -0.177 nan 8.290 nan 0.000 0.497 79 P HA 0.261 nan 4.420 nan 0.000 0.281 79 P C -0.857 176.348 177.300 -0.158 0.000 1.264 79 P CA -0.714 62.293 63.100 -0.155 0.000 0.824 79 P CB 1.359 33.037 31.700 -0.036 0.000 1.092 80 W N 0.527 121.785 121.300 -0.069 0.000 2.193 80 W HA 0.103 4.757 4.660 -0.011 0.000 0.338 80 W C 1.080 177.588 176.519 -0.018 0.000 1.310 80 W CA -0.430 56.870 57.345 -0.076 0.000 1.243 80 W CB 0.033 29.433 29.460 -0.099 0.000 1.165 80 W HN 0.217 nan 8.180 nan 0.000 0.566 81 L N 1.841 123.248 121.223 0.307 0.000 2.928 81 L HA 0.285 4.617 4.340 -0.013 0.000 0.162 81 L C 0.223 177.199 176.870 0.176 0.000 1.540 81 L CA -1.015 53.942 54.840 0.195 0.000 1.836 81 L CB -0.789 41.377 42.059 0.177 0.000 2.626 81 L HN -0.028 nan 8.230 nan 0.000 0.549 82 V N 1.067 121.063 119.914 0.137 0.000 2.403 82 V HA -0.003 4.109 4.120 -0.013 0.000 0.265 82 V C 0.360 176.534 176.094 0.133 0.000 1.034 82 V CA -0.052 62.311 62.300 0.105 0.000 1.036 82 V CB -0.033 31.828 31.823 0.063 0.000 1.032 82 V HN 0.522 nan 8.190 nan 0.000 0.478 83 E N 4.953 125.217 120.200 0.106 0.000 2.376 83 E HA 0.080 4.422 4.350 -0.013 0.000 0.266 83 E C -0.396 176.273 176.600 0.116 0.000 1.009 83 E CA -0.418 56.038 56.400 0.094 0.000 0.902 83 E CB 0.538 30.246 29.700 0.013 0.000 0.972 83 E HN 0.580 nan 8.360 nan 0.000 0.439 84 Q N 3.540 123.457 119.800 0.195 0.000 2.282 84 Q HA 0.430 4.762 4.340 -0.013 0.000 0.260 84 Q C -0.586 175.544 176.000 0.217 0.000 0.964 84 Q CA -0.376 55.558 55.803 0.218 0.000 0.880 84 Q CB 1.908 30.848 28.738 0.336 0.000 1.286 84 Q HN 0.538 nan 8.270 nan 0.000 0.445 85 R N 0.419 121.011 120.500 0.153 0.000 2.750 85 R HA 0.748 5.080 4.340 -0.013 0.000 0.281 85 R C -1.006 175.374 176.300 0.133 0.000 0.972 85 R CA -0.871 55.300 56.100 0.117 0.000 0.912 85 R CB 2.037 32.359 30.300 0.036 0.000 1.187 85 R HN 0.259 nan 8.270 nan 0.000 0.464 86 V N 1.683 121.679 119.914 0.137 0.000 2.482 86 V HA 0.249 4.361 4.120 -0.013 0.000 0.295 86 V C -0.242 175.892 176.094 0.067 0.000 1.026 86 V CA -0.648 61.724 62.300 0.121 0.000 0.856 86 V CB 1.862 33.807 31.823 0.205 0.000 1.001 86 V HN 0.775 nan 8.190 nan 0.000 0.424 87 S N 2.647 118.376 115.700 0.048 0.000 2.652 87 S HA 0.459 4.922 4.470 -0.013 0.000 0.270 87 S C 0.107 174.738 174.600 0.051 0.000 1.243 87 S CA -0.086 58.137 58.200 0.038 0.000 0.999 87 S CB 0.524 63.740 63.200 0.027 0.000 0.973 87 S HN 1.006 nan 8.310 nan 0.000 0.544 88 D N 0.365 120.796 120.400 0.052 0.000 3.092 88 D HA -0.118 4.514 4.640 -0.013 0.000 0.253 88 D C 0.680 177.044 176.300 0.106 0.000 1.063 88 D CA 0.177 54.216 54.000 0.066 0.000 0.886 88 D CB -1.224 39.609 40.800 0.056 0.000 1.021 88 D HN 0.202 nan 8.370 nan 0.000 0.425 89 V N 1.635 121.626 119.914 0.129 0.000 2.282 89 V HA -0.298 3.814 4.120 -0.013 0.000 0.249 89 V C 2.807 179.084 176.094 0.307 0.000 1.057 89 V CA 2.742 65.183 62.300 0.235 0.000 1.032 89 V CB -0.790 31.160 31.823 0.211 0.000 0.645 89 V HN 0.652 nan 8.190 nan 0.000 0.447 90 A N 0.573 123.507 122.820 0.189 0.000 1.865 90 A HA -0.327 3.985 4.320 -0.013 0.000 0.217 90 A C 2.225 179.926 177.584 0.195 0.000 1.191 90 A CA 2.244 54.388 52.037 0.178 0.000 0.623 90 A CB -0.934 18.120 19.000 0.090 0.000 0.826 90 A HN 0.594 nan 8.150 nan 0.000 0.444 91 N N -0.331 118.449 118.700 0.133 0.000 2.137 91 N HA -0.208 4.524 4.740 -0.013 0.000 0.190 91 N C 1.649 177.214 175.510 0.092 0.000 1.017 91 N CA 1.790 54.899 53.050 0.097 0.000 0.859 91 N CB -0.240 38.288 38.487 0.067 0.000 1.002 91 N HN 0.512 nan 8.380 nan 0.000 0.428 92 Q N -0.578 119.281 119.800 0.098 0.000 2.167 92 Q HA -0.067 4.266 4.340 -0.013 0.000 0.202 92 Q C 1.398 177.315 176.000 -0.138 0.000 0.970 92 Q CA 1.014 56.795 55.803 -0.036 0.000 0.855 92 Q CB -0.464 28.216 28.738 -0.097 0.000 0.911 92 Q HN 0.502 nan 8.270 nan 0.000 0.438 93 F N 0.556 120.550 119.950 0.074 0.000 2.727 93 F HA 0.322 4.849 4.527 0.001 0.000 0.302 93 F C 1.065 176.892 175.800 0.045 0.000 1.097 93 F CA -0.420 57.617 58.000 0.062 0.000 1.330 93 F CB -0.127 38.906 39.000 0.054 0.000 1.084 93 F HN -0.176 nan 8.300 nan 0.000 0.578 94 A N 0.351 123.280 122.820 0.182 0.000 2.565 94 A HA 0.383 4.695 4.320 -0.013 0.000 0.237 94 A C 1.555 179.193 177.584 0.090 0.000 1.053 94 A CA 1.051 53.159 52.037 0.118 0.000 0.755 94 A CB -0.646 18.404 19.000 0.083 0.000 0.980 94 A HN 0.888 nan 8.150 nan 0.000 0.506 95 G N 0.987 109.833 108.800 0.077 0.000 2.313 95 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.215 95 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.215 95 G C 0.110 175.049 174.900 0.065 0.000 1.023 95 G CA 0.138 45.275 45.100 0.061 0.000 0.626 95 G HN 0.955 nan 8.290 nan 0.000 0.503 96 I N 1.711 122.334 120.570 0.089 0.000 2.498 96 I HA 0.551 4.713 4.170 -0.013 0.000 0.290 96 I C -1.285 174.888 176.117 0.094 0.000 1.032 96 I CA -0.731 60.621 61.300 0.088 0.000 1.073 96 I CB 2.057 40.117 38.000 0.099 0.000 1.251 96 I HN 0.042 nan 8.210 nan 0.000 0.426 97 D N 2.952 123.391 120.400 0.065 0.000 2.527 97 D HA 0.619 5.252 4.640 -0.013 0.000 0.233 97 D C 0.659 176.981 176.300 0.036 0.000 1.063 97 D CA 0.230 54.258 54.000 0.047 0.000 0.880 97 D CB 2.066 42.885 40.800 0.032 0.000 1.457 97 D HN 0.769 nan 8.370 nan 0.000 0.475 98 G N 0.827 109.640 108.800 0.022 0.000 2.225 98 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.254 98 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.254 98 G C 0.205 175.120 174.900 0.025 0.000 0.988 98 G CA 1.048 46.159 45.100 0.018 0.000 0.625 98 G HN 0.728 nan 8.290 nan 0.000 0.527 99 K N -1.790 118.633 120.400 0.039 0.000 2.499 99 K HA 0.883 5.196 4.320 -0.013 0.000 0.284 99 K C -0.669 175.974 176.600 0.071 0.000 1.039 99 K CA -0.485 55.827 56.287 0.041 0.000 0.873 99 K CB 1.182 33.711 32.500 0.047 0.000 1.545 99 K HN 1.747 nan 8.250 nan 0.000 0.402 100 A N 0.492 123.335 122.820 0.037 0.000 2.549 100 A HA 0.564 4.877 4.320 -0.013 0.000 0.291 100 A C -1.740 175.781 177.584 -0.106 0.000 1.034 100 A CA -0.787 51.300 52.037 0.084 0.000 0.655 100 A CB 1.317 20.518 19.000 0.334 0.000 1.299 100 A HN 0.914 nan 8.150 nan 0.000 0.427 101 M N 0.218 119.746 119.600 -0.119 0.000 2.433 101 M HA 0.818 5.290 4.480 -0.013 0.000 0.290 101 M C -1.942 174.232 176.300 -0.211 0.000 1.173 101 M CA -0.819 54.276 55.300 -0.341 0.000 0.905 101 M CB 2.119 34.400 32.600 -0.532 0.000 1.692 101 M HN 0.485 nan 8.290 nan 0.000 0.462 102 V N 2.072 121.873 119.914 -0.188 0.000 2.407 102 V HA 0.561 4.673 4.120 -0.013 0.000 0.291 102 V C -0.396 175.704 176.094 0.009 0.000 1.018 102 V CA -0.271 62.032 62.300 0.005 0.000 0.842 102 V CB 1.851 33.770 31.823 0.160 0.000 0.996 102 V HN 1.017 nan 8.190 nan 0.000 0.426 103 T N 4.353 118.888 114.554 -0.032 0.000 2.823 103 T HA 0.658 5.000 4.350 -0.013 0.000 0.279 103 T C -0.457 174.203 174.700 -0.066 0.000 0.998 103 T CA -0.440 61.590 62.100 -0.116 0.000 0.994 103 T CB 1.846 70.580 68.868 -0.222 0.000 0.960 103 T HN 0.337 nan 8.240 nan 0.000 0.448 104 V N 3.857 123.694 119.914 -0.129 0.000 2.444 104 V HA 0.498 4.610 4.120 -0.013 0.000 0.294 104 V C -0.983 175.018 176.094 -0.156 0.000 1.022 104 V CA -0.887 61.387 62.300 -0.043 0.000 0.850 104 V CB 1.032 32.858 31.823 0.004 0.000 0.992 104 V HN 0.794 nan 8.190 nan 0.000 0.426 105 F N 2.505 122.437 119.950 -0.030 0.000 2.420 105 F HA 0.435 4.959 4.527 -0.005 0.000 0.342 105 F C 0.444 176.144 175.800 -0.166 0.000 1.113 105 F CA -0.474 57.426 58.000 -0.168 0.000 1.059 105 F CB 1.330 40.084 39.000 -0.411 0.000 1.128 105 F HN 0.426 nan 8.300 nan 0.000 0.475 106 D N 2.670 123.130 120.400 0.100 0.000 2.396 106 D HA 0.104 4.737 4.640 -0.013 0.000 0.225 106 D C 0.388 176.693 176.300 0.007 0.000 1.121 106 D CA -0.067 54.003 54.000 0.118 0.000 0.853 106 D CB 0.265 41.180 40.800 0.192 0.000 1.043 106 D HN 0.457 nan 8.370 nan 0.000 0.500 107 H N 2.856 121.969 119.070 0.071 0.000 2.517 107 H HA 0.240 4.785 4.556 -0.019 0.000 0.282 107 H C 1.647 176.955 175.328 -0.032 0.000 1.023 107 H CA 0.530 56.594 56.048 0.026 0.000 1.169 107 H CB 0.723 30.493 29.762 0.013 0.000 1.454 107 H HN 0.727 nan 8.280 nan 0.000 0.556 108 G N 1.713 110.520 108.800 0.012 0.000 3.757 108 G HA2 -0.372 3.580 3.960 -0.013 0.000 0.215 108 G HA3 -0.372 3.580 3.960 -0.013 0.000 0.215 108 G C 1.199 176.049 174.900 -0.083 0.000 1.411 108 G CA 0.518 45.600 45.100 -0.030 0.000 0.896 108 G HN 0.526 nan 8.290 nan 0.000 0.581 109 D N 1.211 121.581 120.400 -0.050 0.000 2.367 109 D HA 0.214 4.847 4.640 -0.013 0.000 0.207 109 D C 0.873 177.122 176.300 -0.085 0.000 1.034 109 D CA 0.821 54.783 54.000 -0.064 0.000 0.861 109 D CB 0.409 41.186 40.800 -0.039 0.000 0.943 109 D HN 0.580 nan 8.370 nan 0.000 0.515 110 K N -0.862 119.497 120.400 -0.067 0.000 2.509 110 K HA 0.399 4.712 4.320 -0.013 0.000 0.266 110 K C -1.599 174.983 176.600 -0.031 0.000 0.987 110 K CA -0.755 55.519 56.287 -0.021 0.000 0.868 110 K CB 2.238 34.779 32.500 0.069 0.000 1.421 110 K HN -0.111 nan 8.250 nan 0.000 0.444 111 Y N 1.191 121.606 120.300 0.193 0.000 2.328 111 Y HA 0.201 4.741 4.550 -0.017 0.000 0.336 111 Y C -0.125 175.845 175.900 0.117 0.000 0.960 111 Y CA -0.674 57.511 58.100 0.142 0.000 1.134 111 Y CB 2.153 40.717 38.460 0.173 0.000 1.166 111 Y HN 0.371 nan 8.280 nan 0.000 0.464 112 Q N 3.657 123.607 119.800 0.249 0.000 2.303 112 Q HA 0.510 4.843 4.340 -0.013 0.000 0.257 112 Q C -1.603 174.537 176.000 0.234 0.000 0.941 112 Q CA -0.626 55.309 55.803 0.221 0.000 0.931 112 Q CB 1.213 30.090 28.738 0.233 0.000 1.215 112 Q HN 0.531 nan 8.270 nan 0.000 0.437 113 V N 4.648 124.636 119.914 0.123 0.000 2.398 113 V HA 0.446 4.559 4.120 -0.013 0.000 0.286 113 V C -0.435 175.727 176.094 0.112 0.000 1.026 113 V CA -0.653 61.713 62.300 0.109 0.000 0.868 113 V CB 1.716 33.576 31.823 0.062 0.000 0.982 113 V HN 0.567 nan 8.190 nan 0.000 0.443 114 V N 6.082 126.073 119.914 0.129 0.000 2.531 114 V HA 0.508 4.620 4.120 -0.013 0.000 0.301 114 V C -0.286 175.823 176.094 0.025 0.000 1.034 114 V CA -0.461 61.896 62.300 0.095 0.000 0.865 114 V CB 2.012 33.939 31.823 0.173 0.000 0.995 114 V HN 0.681 nan 8.190 nan 0.000 0.424 115 I N 5.593 126.141 120.570 -0.037 0.000 2.307 115 I HA 0.413 4.575 4.170 -0.013 0.000 0.289 115 I C 0.655 176.699 176.117 -0.121 0.000 1.021 115 I CA -0.059 61.153 61.300 -0.146 0.000 1.224 115 I CB 0.806 38.584 38.000 -0.370 0.000 1.376 115 I HN 0.792 nan 8.210 nan 0.000 0.470 116 N N 5.008 123.660 118.700 -0.081 0.000 1.742 116 N HA -0.297 4.436 4.740 -0.013 0.000 0.162 116 N C 0.712 176.218 175.510 -0.007 0.000 0.678 116 N CA 2.019 55.050 53.050 -0.033 0.000 1.210 116 N CB -0.417 38.066 38.487 -0.005 0.000 1.358 116 N HN 0.661 nan 8.380 nan 0.000 0.440 117 E N 1.294 121.497 120.200 0.006 0.000 2.498 117 E HA 0.133 4.476 4.350 -0.013 0.000 0.203 117 E C 0.230 176.841 176.600 0.019 0.000 1.013 117 E CA -0.043 56.371 56.400 0.023 0.000 0.927 117 E CB 0.655 30.371 29.700 0.026 0.000 1.012 117 E HN 0.253 nan 8.360 nan 0.000 0.482 118 K N 1.768 122.168 120.400 0.000 0.000 2.211 118 K HA 0.187 4.499 4.320 -0.013 0.000 0.275 118 K C -0.720 175.884 176.600 0.006 0.000 1.024 118 K CA -0.186 56.100 56.287 -0.002 0.000 0.887 118 K CB 1.198 33.688 32.500 -0.017 0.000 1.084 118 K HN -0.227 nan 8.250 nan 0.000 0.463 119 T N 3.605 118.168 114.554 0.015 0.000 2.752 119 T HA 0.047 4.390 4.350 -0.013 0.000 0.295 119 T C 1.318 176.019 174.700 0.001 0.000 0.923 119 T CA -0.497 61.617 62.100 0.023 0.000 1.112 119 T CB 0.806 69.683 68.868 0.014 0.000 0.884 119 T HN 0.542 nan 8.240 nan 0.000 0.525 120 V N 2.649 122.562 119.914 -0.002 0.000 2.992 120 V HA 0.515 4.627 4.120 -0.013 0.000 0.250 120 V C 0.660 176.704 176.094 -0.082 0.000 1.090 120 V CA 0.424 62.719 62.300 -0.009 0.000 1.101 120 V CB -0.291 31.569 31.823 0.062 0.000 0.743 120 V HN 0.780 nan 8.190 nan 0.000 0.468 121 I N -0.300 120.180 120.570 -0.150 0.000 2.800 121 I HA 0.366 4.529 4.170 -0.013 0.000 0.294 121 I C -1.821 174.220 176.117 -0.127 0.000 1.538 121 I CA -0.479 60.686 61.300 -0.225 0.000 1.010 121 I CB 2.244 39.884 38.000 -0.600 0.000 1.381 121 I HN -0.016 nan 8.210 nan 0.000 0.462 122 Q N 5.978 125.742 119.800 -0.061 0.000 2.506 122 Q HA 0.204 4.537 4.340 -0.013 0.000 0.242 122 Q C -1.433 174.590 176.000 0.037 0.000 1.060 122 Q CA -0.371 55.445 55.803 0.021 0.000 0.826 122 Q CB 1.151 29.896 28.738 0.011 0.000 1.169 122 Q HN 0.536 nan 8.270 nan 0.000 0.521 123 Y N 2.096 122.352 120.300 -0.074 0.000 2.486 123 Y HA 0.078 4.617 4.550 -0.018 0.000 0.348 123 Y C -0.001 175.918 175.900 0.031 0.000 1.000 123 Y CA 0.034 58.107 58.100 -0.044 0.000 1.253 123 Y CB 0.707 39.141 38.460 -0.043 0.000 1.140 123 Y HN 0.250 nan 8.280 nan 0.000 0.526 124 T N 7.369 121.740 114.554 -0.306 0.000 2.888 124 T HA 0.093 4.436 4.350 -0.013 0.000 0.301 124 T C 0.005 174.435 174.700 -0.450 0.000 1.001 124 T CA -0.406 61.532 62.100 -0.270 0.000 1.147 124 T CB 0.161 68.903 68.868 -0.210 0.000 0.931 124 T HN 0.554 nan 8.240 nan 0.000 0.541 125 K N 2.703 122.989 120.400 -0.190 0.000 2.380 125 K HA 0.057 4.370 4.320 -0.013 0.000 0.267 125 K C 1.172 177.727 176.600 -0.075 0.000 0.990 125 K CA 0.052 56.303 56.287 -0.060 0.000 0.946 125 K CB 0.493 32.970 32.500 -0.039 0.000 0.937 125 K HN 0.660 nan 8.250 nan 0.000 0.491 126 Q N 0.830 120.665 119.800 0.059 0.000 2.245 126 Q HA 0.249 4.581 4.340 -0.013 0.000 0.236 126 Q C -0.185 175.880 176.000 0.108 0.000 0.842 126 Q CA 0.279 56.120 55.803 0.064 0.000 0.945 126 Q CB 0.819 29.627 28.738 0.117 0.000 1.122 126 Q HN 0.492 nan 8.270 nan 0.000 0.506 127 I N 0.980 121.642 120.570 0.154 0.000 2.610 127 I HA 0.186 4.349 4.170 -0.013 0.000 0.289 127 I C -0.299 175.901 176.117 0.139 0.000 1.163 127 I CA -0.672 60.712 61.300 0.141 0.000 1.044 127 I CB 2.213 40.317 38.000 0.174 0.000 1.251 127 I HN -0.039 nan 8.210 nan 0.000 0.424 128 S N 3.889 119.642 115.700 0.088 0.000 2.745 128 S HA 1.014 5.476 4.470 -0.013 0.000 0.292 128 S C 0.109 174.761 174.600 0.086 0.000 1.127 128 S CA -0.082 58.156 58.200 0.064 0.000 1.007 128 S CB 2.064 65.279 63.200 0.024 0.000 1.165 128 S HN 1.381 nan 8.310 nan 0.000 0.544 129 G N -0.913 107.931 108.800 0.072 0.000 2.408 129 G HA2 0.225 4.178 3.960 -0.013 0.000 0.682 129 G HA3 0.225 4.178 3.960 -0.013 0.000 0.682 129 G C -1.655 173.309 174.900 0.106 0.000 1.303 129 G CA -0.787 44.363 45.100 0.084 0.000 0.966 129 G HN 0.815 nan 8.290 nan 0.000 0.560 130 L N 0.461 121.742 121.223 0.096 0.000 2.395 130 L HA 0.586 4.918 4.340 -0.013 0.000 0.269 130 L C 1.251 178.193 176.870 0.119 0.000 1.133 130 L CA -0.046 54.856 54.840 0.103 0.000 0.812 130 L CB 1.272 43.378 42.059 0.078 0.000 1.125 130 L HN 0.596 nan 8.230 nan 0.000 0.452 131 T N 1.009 115.638 114.554 0.126 0.000 2.743 131 T HA 0.235 4.578 4.350 -0.013 0.000 0.293 131 T C 0.856 175.605 174.700 0.082 0.000 0.945 131 T CA -0.299 61.871 62.100 0.117 0.000 1.030 131 T CB 0.801 69.737 68.868 0.114 0.000 0.912 131 T HN 0.669 nan 8.240 nan 0.000 0.483 132 S N 1.912 117.661 115.700 0.083 0.000 2.512 132 S HA 0.225 4.687 4.470 -0.013 0.000 0.216 132 S C 0.788 175.401 174.600 0.022 0.000 1.006 132 S CA -0.531 57.697 58.200 0.047 0.000 0.915 132 S CB 0.339 63.564 63.200 0.043 0.000 0.824 132 S HN 0.830 nan 8.310 nan 0.000 0.497 133 S N 0.535 116.278 115.700 0.071 0.000 2.596 133 S HA 0.796 5.259 4.470 -0.013 0.000 0.270 133 S C -1.418 173.303 174.600 0.202 0.000 1.155 133 S CA -1.007 57.229 58.200 0.059 0.000 0.827 133 S CB 1.282 64.488 63.200 0.011 0.000 1.130 133 S HN 0.147 nan 8.310 nan 0.000 0.467 134 L N 1.217 122.544 121.223 0.174 0.000 2.359 134 L HA 0.919 5.252 4.340 -0.013 0.000 0.256 134 L C -0.549 176.533 176.870 0.354 0.000 1.026 134 L CA -0.819 54.195 54.840 0.291 0.000 0.828 134 L CB 2.391 44.563 42.059 0.188 0.000 1.406 134 L HN 1.083 nan 8.230 nan 0.000 0.413 135 S N 0.004 115.961 115.700 0.428 0.000 2.550 135 S HA 0.661 5.124 4.470 -0.013 0.000 0.270 135 S C -1.837 172.983 174.600 0.367 0.000 1.145 135 S CA -0.687 57.746 58.200 0.388 0.000 0.852 135 S CB 2.179 65.656 63.200 0.462 0.000 1.119 135 S HN 0.582 nan 8.310 nan 0.000 0.465 136 Y N 2.211 122.616 120.300 0.175 0.000 2.322 136 Y HA 0.626 5.170 4.550 -0.011 0.000 0.324 136 Y C -1.762 174.208 175.900 0.117 0.000 1.027 136 Y CA -1.221 56.950 58.100 0.117 0.000 1.179 136 Y CB 1.128 39.671 38.460 0.138 0.000 1.136 136 Y HN 0.832 nan 8.280 nan 0.000 0.449 137 N N 4.408 123.076 118.700 -0.053 0.000 2.314 137 N HA 0.884 5.617 4.740 -0.013 0.000 0.304 137 N C -1.297 174.072 175.510 -0.236 0.000 1.073 137 N CA -0.175 52.768 53.050 -0.178 0.000 0.822 137 N CB 2.081 40.586 38.487 0.029 0.000 1.280 137 N HN 0.878 nan 8.380 nan 0.000 0.489 138 A N -0.034 122.624 122.820 -0.269 0.000 2.522 138 A HA 0.470 4.782 4.320 -0.013 0.000 0.294 138 A C -0.309 177.190 177.584 -0.141 0.000 1.001 138 A CA -0.797 51.135 52.037 -0.174 0.000 0.642 138 A CB 0.168 19.069 19.000 -0.165 0.000 1.326 138 A HN 0.574 nan 8.150 nan 0.000 0.435 139 T N -1.494 113.013 114.554 -0.079 0.000 2.862 139 T HA 0.550 4.893 4.350 -0.013 0.000 0.276 139 T C 0.571 175.246 174.700 -0.042 0.000 0.974 139 T CA 0.202 62.269 62.100 -0.054 0.000 0.966 139 T CB 1.004 69.851 68.868 -0.035 0.000 1.072 139 T HN 0.500 nan 8.240 nan 0.000 0.538 140 E N 0.553 120.738 120.200 -0.025 0.000 2.152 140 E HA -0.089 4.253 4.350 -0.013 0.000 0.192 140 E C 2.075 178.673 176.600 -0.004 0.000 0.983 140 E CA 1.003 57.398 56.400 -0.008 0.000 0.818 140 E CB 0.062 29.760 29.700 -0.003 0.000 0.758 140 E HN 0.857 nan 8.360 nan 0.000 0.467 141 E N -0.214 119.978 120.200 -0.013 0.000 2.400 141 E HA -0.031 4.312 4.350 -0.013 0.000 0.195 141 E C 1.420 178.005 176.600 -0.025 0.000 1.012 141 E CA 0.920 57.311 56.400 -0.015 0.000 0.875 141 E CB -0.090 29.601 29.700 -0.015 0.000 0.859 141 E HN 0.157 nan 8.360 nan 0.000 0.498 142 T N -1.944 112.591 114.554 -0.031 0.000 3.084 142 T HA 0.190 4.533 4.350 -0.013 0.000 0.270 142 T C 0.693 175.354 174.700 -0.065 0.000 1.008 142 T CA -0.281 61.791 62.100 -0.046 0.000 0.900 142 T CB 0.277 69.119 68.868 -0.044 0.000 1.084 142 T HN 0.016 nan 8.240 nan 0.000 0.538 143 S N 1.544 117.216 115.700 -0.048 0.000 2.564 143 S HA 0.343 4.805 4.470 -0.013 0.000 0.278 143 S C 1.431 175.954 174.600 -0.128 0.000 1.333 143 S CA -0.804 57.363 58.200 -0.055 0.000 1.048 143 S CB 0.041 63.278 63.200 0.062 0.000 0.900 143 S HN 0.520 nan 8.310 nan 0.000 0.505 144 I N 1.106 121.486 120.570 -0.317 0.000 3.251 144 I HA 0.295 4.458 4.170 -0.013 0.000 0.277 144 I C -0.477 175.436 176.117 -0.340 0.000 1.268 144 I CA 0.171 61.193 61.300 -0.465 0.000 1.449 144 I CB -0.109 37.393 38.000 -0.829 0.000 1.083 144 I HN 0.257 nan 8.210 nan 0.000 0.464 145 F N 1.456 121.320 119.950 -0.142 0.000 2.572 145 F HA 0.514 5.032 4.527 -0.017 0.000 0.342 145 F C 0.985 176.784 175.800 -0.001 0.000 1.064 145 F CA -2.094 55.831 58.000 -0.125 0.000 1.008 145 F CB 0.963 39.823 39.000 -0.233 0.000 1.303 145 F HN -0.087 nan 8.300 nan 0.000 0.492 146 S N -1.062 114.767 115.700 0.214 0.000 2.584 146 S HA 0.097 4.559 4.470 -0.013 0.000 0.270 146 S C 0.928 175.673 174.600 0.241 0.000 1.346 146 S CA -0.161 58.131 58.200 0.153 0.000 1.018 146 S CB 0.719 63.966 63.200 0.079 0.000 0.899 146 S HN 0.604 nan 8.310 nan 0.000 0.542 147 T N 0.821 115.485 114.554 0.183 0.000 2.685 147 T HA -0.075 4.267 4.350 -0.013 0.000 0.268 147 T C 0.634 175.500 174.700 0.276 0.000 1.034 147 T CA 1.396 63.612 62.100 0.194 0.000 1.149 147 T CB -0.300 68.633 68.868 0.108 0.000 0.860 147 T HN 0.537 nan 8.240 nan 0.000 0.449 148 V N 1.584 121.625 119.914 0.212 0.000 2.448 148 V HA 0.487 4.600 4.120 -0.013 0.000 0.295 148 V C -0.293 175.883 176.094 0.136 0.000 1.025 148 V CA -0.835 61.588 62.300 0.205 0.000 0.859 148 V CB 2.039 33.937 31.823 0.125 0.000 0.988 148 V HN -0.015 nan 8.190 nan 0.000 0.431 149 V N 3.912 123.902 119.914 0.126 0.000 2.513 149 V HA 0.413 4.525 4.120 -0.013 0.000 0.299 149 V C 0.004 176.158 176.094 0.100 0.000 1.035 149 V CA -0.553 61.739 62.300 -0.014 0.000 0.889 149 V CB 1.885 33.532 31.823 -0.293 0.000 0.988 149 V HN 0.971 nan 8.190 nan 0.000 0.440 150 E N 3.470 123.733 120.200 0.104 0.000 2.109 150 E HA 0.640 4.983 4.350 -0.013 0.000 0.278 150 E C -0.448 176.252 176.600 0.166 0.000 0.954 150 E CA -0.557 55.913 56.400 0.117 0.000 0.779 150 E CB 1.298 31.024 29.700 0.043 0.000 1.093 150 E HN 0.827 nan 8.360 nan 0.000 0.401 151 A N 4.148 127.031 122.820 0.105 0.000 2.274 151 A HA 0.500 4.812 4.320 -0.013 0.000 0.309 151 A C -0.828 176.776 177.584 0.034 0.000 1.226 151 A CA -0.610 51.390 52.037 -0.062 0.000 0.853 151 A CB 1.130 19.996 19.000 -0.223 0.000 1.146 151 A HN 0.445 nan 8.150 nan 0.000 0.518 152 V N 2.835 122.746 119.914 -0.005 0.000 2.487 152 V HA 0.616 4.728 4.120 -0.013 0.000 0.298 152 V C 0.294 176.288 176.094 -0.167 0.000 1.028 152 V CA -0.195 62.056 62.300 -0.083 0.000 0.860 152 V CB 1.832 33.625 31.823 -0.051 0.000 0.991 152 V HN 1.061 nan 8.190 nan 0.000 0.427 153 T N 1.550 115.974 114.554 -0.217 0.000 2.829 153 T HA 0.721 5.063 4.350 -0.013 0.000 0.280 153 T C -1.142 173.362 174.700 -0.327 0.000 0.999 153 T CA -0.567 61.436 62.100 -0.161 0.000 0.983 153 T CB 1.195 70.066 68.868 0.005 0.000 0.968 153 T HN 0.348 nan 8.240 nan 0.000 0.446 154 Y N 2.068 122.364 120.300 -0.006 0.000 2.388 154 Y HA 0.529 5.073 4.550 -0.010 0.000 0.328 154 Y C 1.073 176.983 175.900 0.016 0.000 0.963 154 Y CA -0.776 57.326 58.100 0.004 0.000 1.240 154 Y CB 1.503 39.964 38.460 0.001 0.000 1.118 154 Y HN 1.011 nan 8.280 nan 0.000 0.484 155 T N -1.808 112.818 114.554 0.121 0.000 2.940 155 T HA 0.648 4.990 4.350 -0.013 0.000 0.288 155 T C 0.863 175.614 174.700 0.085 0.000 1.045 155 T CA -0.542 61.615 62.100 0.096 0.000 1.018 155 T CB 1.644 70.553 68.868 0.068 0.000 1.151 155 T HN 1.080 nan 8.240 nan 0.000 0.529 156 G N 0.119 108.963 108.800 0.073 0.000 2.160 156 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.251 156 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.251 156 G C 0.631 175.568 174.900 0.062 0.000 1.008 156 G CA 0.473 45.609 45.100 0.060 0.000 0.724 156 G HN 0.800 nan 8.290 nan 0.000 0.514 157 L N -0.423 120.846 121.223 0.077 0.000 2.131 157 L HA 0.264 4.596 4.340 -0.013 0.000 0.206 157 L C 2.216 179.122 176.870 0.059 0.000 1.087 157 L CA 0.939 55.824 54.840 0.075 0.000 0.767 157 L CB -0.634 41.483 42.059 0.097 0.000 0.917 157 L HN 0.524 nan 8.230 nan 0.000 0.441 158 A N 1.038 123.894 122.820 0.060 0.000 2.462 158 A HA 0.467 4.780 4.320 -0.013 0.000 0.243 158 A C -0.251 177.349 177.584 0.026 0.000 1.076 158 A CA 0.048 52.113 52.037 0.047 0.000 0.773 158 A CB 0.131 19.161 19.000 0.050 0.000 1.010 158 A HN 0.213 nan 8.150 nan 0.000 0.493 159 L N 1.478 122.708 121.223 0.012 0.000 2.341 159 L HA 0.481 4.814 4.340 -0.013 0.000 0.267 159 L C -0.457 176.394 176.870 -0.032 0.000 1.009 159 L CA -0.881 53.951 54.840 -0.013 0.000 0.819 159 L CB 1.949 43.991 42.059 -0.028 0.000 1.323 159 L HN 0.614 nan 8.230 nan 0.000 0.425 160 E N 0.951 121.110 120.200 -0.069 0.000 2.151 160 E HA 0.278 4.620 4.350 -0.013 0.000 0.275 160 E C -1.205 175.267 176.600 -0.214 0.000 0.936 160 E CA -0.282 56.029 56.400 -0.149 0.000 0.777 160 E CB 1.772 31.366 29.700 -0.175 0.000 1.108 160 E HN 0.473 nan 8.360 nan 0.000 0.401 161 H N 3.241 122.101 119.070 -0.352 0.000 2.595 161 H HA 0.222 4.770 4.556 -0.013 0.000 0.313 161 H C -0.544 174.425 175.328 -0.599 0.000 1.023 161 H CA -0.615 55.194 56.048 -0.399 0.000 1.218 161 H CB 0.500 30.097 29.762 -0.276 0.000 1.403 161 H HN 0.379 nan 8.280 nan 0.000 0.477 162 H N 4.574 123.597 119.070 -0.079 0.000 2.527 162 H HA 0.177 4.726 4.556 -0.012 0.000 0.321 162 H C -0.182 174.827 175.328 -0.532 0.000 1.087 162 H CA -0.238 55.639 56.048 -0.284 0.000 1.337 162 H CB 0.790 30.447 29.762 -0.175 0.000 1.440 162 H HN 0.678 nan 8.280 nan 0.000 0.490 163 H N 3.043 121.991 119.070 -0.203 0.000 2.505 163 H HA 0.237 4.785 4.556 -0.013 0.000 0.338 163 H C -0.088 175.051 175.328 -0.315 0.000 1.057 163 H CA -0.510 55.393 56.048 -0.243 0.000 1.202 163 H CB 1.233 30.938 29.762 -0.096 0.000 1.466 163 H HN 0.616 nan 8.280 nan 0.000 0.499 164 H N 3.432 122.549 119.070 0.078 0.000 2.587 164 H HA 0.249 4.797 4.556 -0.012 0.000 0.325 164 H C -0.101 175.196 175.328 -0.052 0.000 1.012 164 H CA -0.460 55.642 56.048 0.090 0.000 1.213 164 H CB 1.013 30.808 29.762 0.054 0.000 1.431 164 H HN 0.693 nan 8.280 nan 0.000 0.492 165 H N 0.000 119.159 119.070 0.149 0.000 2.539 165 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 165 H CA 0.000 56.099 56.048 0.086 0.000 1.023 165 H CB 0.000 29.790 29.762 0.046 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496