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 1vor_1_T DATA FIRST_RESID 5 DATA SEQUENCE EQTFRNKKQR KQQVKLRKPG FAVAKYVRMS PRKVRLVVDV IRGKSVQDAE DATA SEQUENCE DLLRFIPRSA SEPVAKVLNS AKANALHNDE MLEDRLFVKE AYVDAGPTLK DATA SEQUENCE RLIPRARGSA NIIKKRTSHI TIIVAEKGNK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.037 0.000 1.382 5 E CA 0.000 56.416 56.400 0.027 0.000 0.976 5 E CB 0.000 29.707 29.700 0.012 0.000 0.812 6 Q N 0.547 120.377 119.800 0.049 0.000 1.937 6 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 6 Q C 0.843 176.878 176.000 0.059 0.000 0.977 6 Q CA 1.553 57.383 55.803 0.046 0.000 0.836 6 Q CB 0.338 29.100 28.738 0.041 0.000 0.899 6 Q HN 0.260 nan 8.270 nan 0.000 0.437 7 T N -3.509 111.096 114.554 0.085 0.000 2.821 7 T HA 0.524 4.874 4.350 0.000 0.000 0.306 7 T C -0.543 174.271 174.700 0.190 0.000 1.313 7 T CA -0.776 61.385 62.100 0.102 0.000 1.012 7 T CB 1.702 70.600 68.868 0.052 0.000 1.298 7 T HN 0.245 nan 8.240 nan 0.000 0.502 8 F N -0.027 119.923 119.950 0.000 0.000 1.721 8 F HA 0.392 4.919 4.527 0.000 0.000 0.252 8 F C 0.221 176.021 175.800 -0.000 0.000 1.228 8 F CA -0.298 57.702 58.000 -0.000 0.000 1.311 8 F CB 0.063 39.062 39.000 -0.001 0.000 1.923 8 F HN 0.511 nan 8.300 nan 0.000 0.231 9 R N 1.922 122.631 120.500 0.348 0.000 2.893 9 R HA 0.189 4.529 4.340 0.000 0.000 0.279 9 R C -0.343 176.007 176.300 0.084 0.000 1.076 9 R CA 0.652 56.876 56.100 0.206 0.000 1.203 9 R CB -0.319 30.070 30.300 0.149 0.000 1.137 9 R HN 0.366 nan 8.270 nan 0.000 0.541 10 N N 1.054 119.787 118.700 0.055 0.000 2.537 10 N HA -0.175 4.565 4.740 0.000 0.000 0.286 10 N C -1.222 174.287 175.510 -0.002 0.000 1.245 10 N CA 0.693 53.757 53.050 0.024 0.000 0.704 10 N CB -0.181 38.321 38.487 0.025 0.000 0.910 10 N HN 0.410 nan 8.380 nan 0.000 0.542 11 K N 2.247 122.637 120.400 -0.016 0.000 2.363 11 K HA 0.160 4.480 4.320 0.000 0.000 0.240 11 K C 0.784 177.369 176.600 -0.025 0.000 1.169 11 K CA -0.209 56.055 56.287 -0.038 0.000 1.131 11 K CB 0.690 33.153 32.500 -0.062 0.000 1.771 11 K HN 0.292 nan 8.250 nan 0.000 0.380 12 K N 0.188 120.578 120.400 -0.016 0.000 2.603 12 K HA 0.097 4.417 4.320 0.000 0.000 0.216 12 K C 0.425 177.019 176.600 -0.010 0.000 1.562 12 K CA 0.103 56.383 56.287 -0.011 0.000 1.012 12 K CB 1.222 33.719 32.500 -0.005 0.000 1.280 12 K HN 0.330 nan 8.250 nan 0.000 0.620 13 Q N 0.669 120.463 119.800 -0.010 0.000 2.185 13 Q HA 0.313 4.653 4.340 0.000 0.000 0.225 13 Q C -0.216 175.775 176.000 -0.015 0.000 0.983 13 Q CA -0.530 55.268 55.803 -0.008 0.000 0.950 13 Q CB 1.103 29.840 28.738 -0.002 0.000 1.176 13 Q HN -0.056 nan 8.270 nan 0.000 0.510 14 R N -0.224 120.268 120.500 -0.012 0.000 3.758 14 R HA -0.240 4.100 4.340 0.000 0.000 0.299 14 R C -0.426 175.864 176.300 -0.018 0.000 1.182 14 R CA 1.632 57.722 56.100 -0.017 0.000 0.809 14 R CB -1.042 29.241 30.300 -0.029 0.000 1.249 14 R HN 0.675 nan 8.270 nan 0.000 0.497 15 K N -3.206 117.186 120.400 -0.013 0.000 3.019 15 K HA 0.225 4.545 4.320 0.000 0.000 0.192 15 K C 1.154 177.749 176.600 -0.009 0.000 1.680 15 K CA 0.675 56.954 56.287 -0.012 0.000 1.375 15 K CB -0.198 32.293 32.500 -0.014 0.000 1.968 15 K HN 0.104 nan 8.250 nan 0.000 0.624 16 Q N 0.720 120.516 119.800 -0.007 0.000 2.225 16 Q HA 0.245 4.585 4.340 0.000 0.000 0.193 16 Q C -0.440 175.558 176.000 -0.003 0.000 0.990 16 Q CA 1.027 56.827 55.803 -0.005 0.000 0.841 16 Q CB 0.493 29.230 28.738 -0.003 0.000 0.941 16 Q HN 0.137 nan 8.270 nan 0.000 0.516 17 Q N 0.309 120.108 119.800 -0.002 0.000 2.337 17 Q HA 0.342 4.682 4.340 0.000 0.000 0.255 17 Q C -0.539 175.462 176.000 0.001 0.000 0.997 17 Q CA 0.164 55.967 55.803 0.001 0.000 0.925 17 Q CB 1.888 30.628 28.738 0.003 0.000 1.212 17 Q HN 0.291 nan 8.270 nan 0.000 0.436 18 V N 1.669 121.584 119.914 0.002 0.000 3.093 18 V HA 0.007 4.127 4.120 0.000 0.000 0.251 18 V C -0.567 175.530 176.094 0.005 0.000 1.719 18 V CA 0.071 62.372 62.300 0.003 0.000 1.026 18 V CB 0.420 32.244 31.823 0.001 0.000 0.926 18 V HN 0.754 nan 8.190 nan 0.000 0.396 19 K N -0.301 120.101 120.400 0.003 0.000 1.394 19 K HA -0.189 4.131 4.320 0.000 0.000 0.710 19 K C 0.392 176.996 176.600 0.005 0.000 1.860 19 K CA 1.162 57.451 56.287 0.005 0.000 1.178 19 K CB -1.377 31.128 32.500 0.008 0.000 2.111 19 K HN 0.635 nan 8.250 nan 0.000 0.526 20 L N -1.504 119.724 121.223 0.007 0.000 7.194 20 L HA -0.392 3.948 4.340 0.000 0.000 0.162 20 L C 1.616 178.487 176.870 0.001 0.000 1.215 20 L CA 1.631 56.476 54.840 0.008 0.000 1.466 20 L CB -0.718 41.350 42.059 0.015 0.000 2.669 20 L HN 0.859 nan 8.230 nan 0.000 1.094 21 R N -0.700 119.802 120.500 0.003 0.000 4.870 21 R HA 0.420 4.760 4.340 0.000 0.000 0.117 21 R C -0.517 175.790 176.300 0.012 0.000 0.874 21 R CA 0.240 56.335 56.100 -0.009 0.000 0.913 21 R CB 0.340 30.619 30.300 -0.035 0.000 1.441 21 R HN 0.547 nan 8.270 nan 0.000 0.411 22 K N 1.326 121.747 120.400 0.035 0.000 2.530 22 K HA 0.244 4.564 4.320 0.000 0.000 0.338 22 K C -2.889 173.783 176.600 0.120 0.000 1.340 22 K CA -0.895 55.448 56.287 0.093 0.000 1.096 22 K CB 2.200 34.794 32.500 0.155 0.000 1.398 22 K HN -0.041 nan 8.250 nan 0.000 0.503 23 P HA 0.072 nan 4.420 nan 0.000 0.260 23 P C 0.426 177.789 177.300 0.106 0.000 1.185 23 P CA 0.931 64.079 63.100 0.081 0.000 0.763 23 P CB 0.859 32.592 31.700 0.055 0.000 0.776 24 G N 2.876 111.743 108.800 0.111 0.000 2.545 24 G HA2 -0.040 3.920 3.960 0.000 0.000 0.211 24 G HA3 -0.040 3.920 3.960 0.000 0.000 0.211 24 G C -0.568 174.459 174.900 0.211 0.000 1.167 24 G CA -0.469 44.699 45.100 0.114 0.000 1.151 24 G HN 0.569 nan 8.290 nan 0.000 0.581 25 F N -0.200 119.760 119.950 0.016 0.000 2.090 25 F HA 0.136 4.663 4.527 0.000 0.000 0.451 25 F C 1.102 176.899 175.800 -0.005 0.000 1.213 25 F CA 1.917 59.923 58.000 0.009 0.000 1.457 25 F CB -0.645 38.361 39.000 0.009 0.000 2.319 25 F HN 2.116 nan 8.300 nan 0.000 0.728 26 A N 3.384 126.308 122.820 0.174 0.000 2.599 26 A HA 0.294 4.614 4.320 0.000 0.000 0.162 26 A C 0.044 177.659 177.584 0.051 0.000 1.654 26 A CA 0.388 52.496 52.037 0.120 0.000 1.214 26 A CB -0.051 18.975 19.000 0.043 0.000 1.505 26 A HN 1.444 nan 8.150 nan 0.000 0.481 27 V N 2.244 122.120 119.914 -0.063 0.000 2.613 27 V HA 0.216 4.336 4.120 0.000 0.000 0.289 27 V C 1.251 177.273 176.094 -0.120 0.000 0.985 27 V CA 0.980 63.174 62.300 -0.176 0.000 1.181 27 V CB 0.447 32.024 31.823 -0.410 0.000 0.883 27 V HN 0.860 nan 8.190 nan 0.000 0.465 28 A N 6.156 128.915 122.820 -0.102 0.000 2.238 28 A HA 0.233 4.553 4.320 0.000 0.000 0.208 28 A C 1.012 178.505 177.584 -0.151 0.000 1.177 28 A CA 0.556 52.564 52.037 -0.048 0.000 0.804 28 A CB -0.357 18.663 19.000 0.035 0.000 0.823 28 A HN 1.088 nan 8.150 nan 0.000 0.482 29 K N -4.548 115.663 120.400 -0.315 0.000 1.312 29 K HA -0.306 4.014 4.320 0.000 0.000 0.723 29 K C 0.379 176.823 176.600 -0.259 0.000 1.921 29 K CA 0.877 56.884 56.287 -0.467 0.000 1.159 29 K CB -1.094 30.980 32.500 -0.710 0.000 2.100 29 K HN 0.500 nan 8.250 nan 0.000 0.497 30 Y N -3.337 116.936 120.300 -0.045 0.000 2.765 30 Y HA -0.477 4.073 4.550 0.000 0.000 0.475 30 Y C 1.980 177.865 175.900 -0.024 0.000 1.123 30 Y CA 2.154 60.240 58.100 -0.023 0.000 2.832 30 Y CB -2.129 36.318 38.460 -0.022 0.000 1.104 30 Y HN 0.720 nan 8.280 nan 0.000 0.602 31 V N -2.461 117.549 119.914 0.162 0.000 0.516 31 V HA -0.482 3.638 4.120 0.000 0.000 0.092 31 V C 1.303 177.432 176.094 0.058 0.000 2.243 31 V CA 2.891 65.231 62.300 0.067 0.000 3.573 31 V CB -1.092 30.744 31.823 0.023 0.000 0.862 31 V HN 1.005 nan 8.190 nan 0.000 0.902 32 R N 0.445 120.985 120.500 0.065 0.000 3.246 32 R HA -0.208 4.132 4.340 0.000 0.000 0.260 32 R C 0.150 176.464 176.300 0.023 0.000 1.034 32 R CA 1.465 57.590 56.100 0.043 0.000 0.691 32 R CB -1.274 29.044 30.300 0.031 0.000 1.186 32 R HN 1.287 nan 8.270 nan 0.000 0.416 33 M N -1.352 118.260 119.600 0.020 0.000 5.650 33 M HA 0.090 4.570 4.480 0.000 0.000 0.670 33 M C -0.365 175.940 176.300 0.007 0.000 2.410 33 M CA 0.181 55.488 55.300 0.011 0.000 0.292 33 M CB 0.387 32.991 32.600 0.007 0.000 1.452 33 M HN 0.468 nan 8.290 nan 0.000 0.712 34 S N -0.855 114.850 115.700 0.009 0.000 3.279 34 S HA -0.064 4.406 4.470 0.000 0.000 0.857 34 S C -2.475 172.123 174.600 -0.003 0.000 1.106 34 S CA 0.042 58.245 58.200 0.004 0.000 1.112 34 S CB -1.617 61.585 63.200 0.004 0.000 0.785 34 S HN 0.521 nan 8.310 nan 0.000 0.263 35 P HA 0.099 nan 4.420 nan 0.000 0.251 35 P C 1.188 178.479 177.300 -0.015 0.000 1.251 35 P CA 0.626 63.713 63.100 -0.022 0.000 0.763 35 P CB 0.042 31.724 31.700 -0.029 0.000 1.067 36 R N -0.040 120.456 120.500 -0.006 0.000 2.221 36 R HA 0.168 4.508 4.340 0.000 0.000 0.195 36 R C 1.749 178.048 176.300 -0.001 0.000 0.956 36 R CA 1.066 57.165 56.100 -0.002 0.000 1.064 36 R CB -0.277 30.024 30.300 0.001 0.000 1.049 36 R HN -0.127 nan 8.270 nan 0.000 0.534 37 K N -0.114 120.284 120.400 -0.002 0.000 2.367 37 K HA 0.124 4.444 4.320 0.000 0.000 0.194 37 K C 1.107 177.704 176.600 -0.005 0.000 1.027 37 K CA 0.287 56.573 56.287 -0.001 0.000 1.075 37 K CB 0.497 32.997 32.500 0.000 0.000 0.845 37 K HN -0.004 nan 8.250 nan 0.000 0.529 38 V N 1.013 120.921 119.914 -0.009 0.000 2.223 38 V HA -0.235 3.885 4.120 0.000 0.000 0.244 38 V C 2.247 178.333 176.094 -0.013 0.000 1.045 38 V CA 1.828 64.120 62.300 -0.015 0.000 1.000 38 V CB -0.504 31.302 31.823 -0.027 0.000 0.635 38 V HN 0.286 nan 8.190 nan 0.000 0.445 39 R N 0.107 120.600 120.500 -0.012 0.000 2.185 39 R HA -0.203 4.137 4.340 0.000 0.000 0.247 39 R C 1.896 178.196 176.300 0.000 0.000 1.159 39 R CA 1.474 57.572 56.100 -0.004 0.000 0.988 39 R CB -1.058 29.243 30.300 0.002 0.000 0.871 39 R HN 0.465 nan 8.270 nan 0.000 0.458 40 L N -0.234 120.989 121.223 -0.000 0.000 2.353 40 L HA -0.040 4.300 4.340 0.000 0.000 0.220 40 L C 1.068 177.939 176.870 0.001 0.000 1.133 40 L CA 1.282 56.123 54.840 0.002 0.000 0.798 40 L CB 0.193 42.253 42.059 0.002 0.000 0.922 40 L HN 0.180 nan 8.230 nan 0.000 0.445 41 V N -5.060 114.852 119.914 -0.002 0.000 2.988 41 V HA 0.314 4.434 4.120 0.000 0.000 0.356 41 V C 0.747 176.838 176.094 -0.005 0.000 1.380 41 V CA 0.305 62.602 62.300 -0.004 0.000 1.184 41 V CB 0.109 31.927 31.823 -0.009 0.000 1.204 41 V HN -0.009 nan 8.190 nan 0.000 0.530 42 V N -0.925 118.988 119.914 -0.001 0.000 3.332 42 V HA 0.266 4.386 4.120 0.000 0.000 0.263 42 V C 1.509 177.608 176.094 0.009 0.000 1.562 42 V CA 0.878 63.179 62.300 0.002 0.000 1.040 42 V CB 0.912 32.736 31.823 0.000 0.000 0.857 42 V HN 0.565 nan 8.190 nan 0.000 0.428 43 D N 0.263 120.669 120.400 0.009 0.000 2.319 43 D HA 0.064 4.704 4.640 0.000 0.000 0.230 43 D C 1.335 177.642 176.300 0.012 0.000 1.094 43 D CA 0.704 54.712 54.000 0.012 0.000 0.856 43 D CB 0.471 41.277 40.800 0.011 0.000 0.915 43 D HN 0.245 nan 8.370 nan 0.000 0.517 44 V N 0.379 120.299 119.914 0.011 0.000 3.359 44 V HA 0.102 4.222 4.120 0.000 0.000 0.245 44 V C 1.502 177.603 176.094 0.013 0.000 1.247 44 V CA 0.148 62.455 62.300 0.012 0.000 1.145 44 V CB 0.018 31.846 31.823 0.010 0.000 0.906 44 V HN 0.300 nan 8.190 nan 0.000 0.464 45 I N -0.797 119.780 120.570 0.012 0.000 2.528 45 I HA 0.320 4.490 4.170 0.000 0.000 0.276 45 I C 0.928 177.058 176.117 0.023 0.000 1.056 45 I CA -0.054 61.254 61.300 0.013 0.000 1.858 45 I CB -0.458 37.545 38.000 0.006 0.000 1.448 45 I HN -0.026 nan 8.210 nan 0.000 0.776 46 R N 2.709 123.225 120.500 0.026 0.000 2.788 46 R HA 0.479 4.819 4.340 0.000 0.000 0.264 46 R C 0.316 176.644 176.300 0.047 0.000 1.267 46 R CA -0.121 56.000 56.100 0.035 0.000 1.213 46 R CB 0.065 30.382 30.300 0.029 0.000 1.256 46 R HN 0.787 nan 8.270 nan 0.000 0.556 47 G N -0.821 108.005 108.800 0.044 0.000 2.404 47 G HA2 0.218 4.178 3.960 0.000 0.000 0.298 47 G HA3 0.218 4.178 3.960 0.000 0.000 0.298 47 G C -1.458 173.457 174.900 0.024 0.000 1.577 47 G CA -1.194 43.934 45.100 0.047 0.000 0.847 47 G HN -0.022 nan 8.290 nan 0.000 0.598 48 K N 0.032 120.439 120.400 0.012 0.000 5.387 48 K HA -0.159 4.161 4.320 0.000 0.000 0.360 48 K C 0.568 177.156 176.600 -0.019 0.000 0.847 48 K CA 0.974 57.253 56.287 -0.014 0.000 1.065 48 K CB -0.964 31.531 32.500 -0.008 0.000 1.922 48 K HN 1.104 nan 8.250 nan 0.000 0.376 49 S N 1.478 117.158 115.700 -0.034 0.000 2.589 49 S HA 0.117 4.587 4.470 0.000 0.000 0.306 49 S C 1.105 175.683 174.600 -0.037 0.000 1.221 49 S CA 0.423 58.602 58.200 -0.035 0.000 1.159 49 S CB -0.171 63.003 63.200 -0.044 0.000 0.990 49 S HN 0.495 nan 8.310 nan 0.000 0.514 50 V N 3.846 123.740 119.914 -0.035 0.000 4.654 50 V HA -0.281 3.839 4.120 0.000 0.000 0.261 50 V C 0.944 177.020 176.094 -0.030 0.000 0.471 50 V CA 2.058 64.335 62.300 -0.039 0.000 0.802 50 V CB -2.861 28.939 31.823 -0.039 0.000 0.768 50 V HN 0.951 nan 8.190 nan 0.000 1.286 51 Q N -0.994 118.792 119.800 -0.023 0.000 2.563 51 Q HA 0.210 4.550 4.340 0.000 0.000 0.236 51 Q C 0.360 176.360 176.000 -0.000 0.000 0.792 51 Q CA 0.541 56.336 55.803 -0.013 0.000 0.960 51 Q CB 1.018 29.743 28.738 -0.021 0.000 1.304 51 Q HN 0.726 nan 8.270 nan 0.000 0.566 52 D N -0.901 119.498 120.400 -0.002 0.000 3.216 52 D HA 0.349 4.989 4.640 0.000 0.000 0.348 52 D C -0.276 176.026 176.300 0.003 0.000 1.407 52 D CA 0.255 54.260 54.000 0.009 0.000 0.744 52 D CB 1.494 42.301 40.800 0.012 0.000 1.264 52 D HN 0.193 nan 8.370 nan 0.000 0.543 53 A N 0.230 123.045 122.820 -0.008 0.000 1.780 53 A HA 0.121 4.441 4.320 0.000 0.000 0.208 53 A C 0.763 178.327 177.584 -0.033 0.000 1.761 53 A CA -0.013 52.015 52.037 -0.015 0.000 1.183 53 A CB 0.835 19.824 19.000 -0.019 0.000 1.162 53 A HN 0.082 nan 8.150 nan 0.000 0.472 54 E N 0.248 120.419 120.200 -0.049 0.000 2.349 54 E HA 0.329 4.679 4.350 0.000 0.000 0.265 54 E C -0.374 176.172 176.600 -0.091 0.000 1.064 54 E CA 0.309 56.651 56.400 -0.097 0.000 0.886 54 E CB 0.401 30.039 29.700 -0.103 0.000 1.036 54 E HN 0.291 nan 8.360 nan 0.000 0.413 55 D N 1.072 121.353 120.400 -0.198 0.000 2.328 55 D HA -0.273 4.367 4.640 0.000 0.000 0.167 55 D C 0.879 177.206 176.300 0.045 0.000 1.205 55 D CA 1.445 55.382 54.000 -0.104 0.000 1.128 55 D CB -1.025 39.888 40.800 0.189 0.000 1.157 55 D HN 0.485 nan 8.370 nan 0.000 0.468 56 L N -0.570 120.655 121.223 0.002 0.000 2.477 56 L HA 0.237 4.577 4.340 0.000 0.000 0.220 56 L C 1.528 178.397 176.870 -0.003 0.000 1.106 56 L CA 0.717 55.569 54.840 0.020 0.000 0.851 56 L CB 0.290 42.356 42.059 0.011 0.000 0.994 56 L HN 0.154 nan 8.230 nan 0.000 0.462 57 L N -1.783 119.413 121.223 -0.045 0.000 3.284 57 L HA 0.257 4.597 4.340 0.000 0.000 0.294 57 L C 1.756 178.560 176.870 -0.111 0.000 1.183 57 L CA 0.250 55.057 54.840 -0.056 0.000 1.056 57 L CB 0.048 42.077 42.059 -0.051 0.000 1.513 57 L HN 0.022 nan 8.230 nan 0.000 0.601 58 R N 0.043 120.411 120.500 -0.220 0.000 2.055 58 R HA 0.164 4.504 4.340 0.000 0.000 0.221 58 R C -0.233 175.841 176.300 -0.377 0.000 1.154 58 R CA 1.326 57.177 56.100 -0.415 0.000 0.975 58 R CB -0.279 29.566 30.300 -0.759 0.000 0.869 58 R HN 0.098 nan 8.270 nan 0.000 0.437 59 F N 1.933 121.883 119.950 0.000 0.000 2.335 59 F HA 0.296 4.823 4.527 0.000 0.000 0.365 59 F C -0.358 175.442 175.800 0.001 0.000 1.122 59 F CA -1.220 56.780 58.000 0.000 0.000 1.151 59 F CB 0.967 39.967 39.000 0.000 0.000 1.282 59 F HN 0.060 nan 8.300 nan 0.000 0.513 60 I N 0.536 121.192 120.570 0.143 0.000 2.841 60 I HA 0.330 4.500 4.170 0.000 0.000 0.324 60 I C -2.542 173.611 176.117 0.061 0.000 1.483 60 I CA -1.955 59.394 61.300 0.081 0.000 0.835 60 I CB -0.310 37.714 38.000 0.040 0.000 1.771 60 I HN 0.105 nan 8.210 nan 0.000 0.590 61 P HA -0.229 nan 4.420 nan 0.000 0.014 61 P C 0.016 177.336 177.300 0.034 0.000 0.577 61 P CA 1.649 64.778 63.100 0.048 0.000 1.035 61 P CB -0.421 31.301 31.700 0.037 0.000 1.908 62 R N -3.961 116.559 120.500 0.033 0.000 4.091 62 R HA 0.621 4.961 4.340 0.000 0.000 0.252 62 R C -1.238 175.073 176.300 0.019 0.000 0.962 62 R CA -0.851 55.262 56.100 0.022 0.000 0.763 62 R CB 0.213 30.523 30.300 0.016 0.000 1.819 62 R HN -0.216 nan 8.270 nan 0.000 0.382 63 S N -0.621 115.085 115.700 0.011 0.000 2.774 63 S HA 0.703 5.173 4.470 0.000 0.000 0.297 63 S C -1.262 173.337 174.600 -0.001 0.000 1.143 63 S CA 0.198 58.401 58.200 0.005 0.000 1.090 63 S CB 1.164 64.367 63.200 0.004 0.000 1.019 63 S HN 0.864 nan 8.310 nan 0.000 0.482 64 A N 3.289 126.105 122.820 -0.007 0.000 3.189 64 A HA 0.536 4.856 4.320 0.000 0.000 0.213 64 A C 0.284 177.853 177.584 -0.026 0.000 1.205 64 A CA 0.169 52.199 52.037 -0.012 0.000 1.238 64 A CB -0.335 18.660 19.000 -0.008 0.000 1.268 64 A HN 0.719 nan 8.150 nan 0.000 0.785 65 S N -0.605 115.075 115.700 -0.033 0.000 2.761 65 S HA 0.163 4.633 4.470 0.000 0.000 0.273 65 S C 0.063 174.637 174.600 -0.044 0.000 1.073 65 S CA 0.121 58.289 58.200 -0.053 0.000 1.048 65 S CB 0.111 63.261 63.200 -0.084 0.000 0.955 65 S HN 0.455 nan 8.310 nan 0.000 0.500 66 E N 2.558 122.740 120.200 -0.031 0.000 2.373 66 E HA 0.251 4.601 4.350 0.000 0.000 0.267 66 E C -2.284 174.306 176.600 -0.017 0.000 1.032 66 E CA -1.736 54.650 56.400 -0.023 0.000 0.889 66 E CB -0.100 29.590 29.700 -0.015 0.000 0.984 66 E HN 0.084 nan 8.360 nan 0.000 0.425 67 P HA -0.227 nan 4.420 nan 0.000 0.014 67 P C -0.087 177.207 177.300 -0.010 0.000 0.564 67 P CA 0.787 63.883 63.100 -0.006 0.000 1.034 67 P CB -0.363 31.338 31.700 0.001 0.000 1.907 68 V N -2.875 117.027 119.914 -0.019 0.000 3.602 68 V HA 0.190 4.310 4.120 0.000 0.000 0.186 68 V C 1.626 177.703 176.094 -0.029 0.000 1.444 68 V CA 1.080 63.366 62.300 -0.023 0.000 1.221 68 V CB -0.207 31.602 31.823 -0.023 0.000 1.180 68 V HN 0.222 nan 8.190 nan 0.000 0.554 69 A N -1.058 121.740 122.820 -0.035 0.000 2.070 69 A HA 0.225 4.545 4.320 0.000 0.000 0.202 69 A C 1.734 179.295 177.584 -0.038 0.000 1.277 69 A CA 0.371 52.383 52.037 -0.043 0.000 0.872 69 A CB 0.093 19.056 19.000 -0.062 0.000 0.933 69 A HN 0.211 nan 8.150 nan 0.000 0.475 70 K N 0.325 120.704 120.400 -0.034 0.000 2.442 70 K HA 0.033 4.353 4.320 0.000 0.000 0.198 70 K C 1.257 177.848 176.600 -0.016 0.000 1.042 70 K CA 1.002 57.273 56.287 -0.027 0.000 0.958 70 K CB 0.133 32.619 32.500 -0.023 0.000 0.766 70 K HN 0.379 nan 8.250 nan 0.000 0.474 71 V N 0.112 120.017 119.914 -0.015 0.000 3.523 71 V HA -0.044 4.076 4.120 0.000 0.000 0.255 71 V C 1.686 177.772 176.094 -0.013 0.000 1.226 71 V CA 0.226 62.521 62.300 -0.009 0.000 1.092 71 V CB 0.039 31.857 31.823 -0.008 0.000 0.817 71 V HN 0.075 nan 8.190 nan 0.000 0.458 72 L N 2.404 123.614 121.223 -0.020 0.000 2.549 72 L HA -0.015 4.325 4.340 0.000 0.000 0.229 72 L C 1.450 178.309 176.870 -0.017 0.000 1.158 72 L CA 1.851 56.678 54.840 -0.022 0.000 0.842 72 L CB -0.824 41.220 42.059 -0.026 0.000 0.952 72 L HN 0.714 nan 8.230 nan 0.000 0.452 73 N N -3.664 115.026 118.700 -0.016 0.000 2.299 73 N HA 0.011 4.751 4.740 0.000 0.000 0.246 73 N C 1.171 176.678 175.510 -0.004 0.000 1.254 73 N CA 0.479 53.521 53.050 -0.013 0.000 0.879 73 N CB 0.226 38.701 38.487 -0.020 0.000 1.214 73 N HN 0.052 nan 8.380 nan 0.000 0.510 74 S N 0.160 115.862 115.700 0.002 0.000 2.496 74 S HA 0.170 4.640 4.470 0.000 0.000 0.224 74 S C 1.938 176.552 174.600 0.023 0.000 0.996 74 S CA 0.570 58.778 58.200 0.013 0.000 0.927 74 S CB -0.039 63.171 63.200 0.017 0.000 0.774 74 S HN 0.509 nan 8.310 nan 0.000 0.524 75 A N 1.521 124.354 122.820 0.020 0.000 1.897 75 A HA 0.045 4.365 4.320 0.000 0.000 0.215 75 A C 2.060 179.655 177.584 0.018 0.000 1.181 75 A CA 1.402 53.458 52.037 0.030 0.000 0.620 75 A CB -0.499 18.513 19.000 0.021 0.000 0.821 75 A HN 0.446 nan 8.150 nan 0.000 0.443 76 K N 0.411 120.813 120.400 0.004 0.000 2.147 76 K HA 0.068 4.388 4.320 0.000 0.000 0.205 76 K C 2.010 178.612 176.600 0.002 0.000 1.049 76 K CA 1.246 57.531 56.287 -0.004 0.000 0.936 76 K CB -0.598 31.895 32.500 -0.012 0.000 0.722 76 K HN 0.428 nan 8.250 nan 0.000 0.446 77 A N 0.777 123.602 122.820 0.009 0.000 2.019 77 A HA -0.181 4.139 4.320 0.000 0.000 0.219 77 A C 1.539 179.135 177.584 0.020 0.000 1.164 77 A CA 1.910 53.955 52.037 0.014 0.000 0.644 77 A CB -0.554 18.455 19.000 0.014 0.000 0.805 77 A HN 0.458 nan 8.150 nan 0.000 0.449 78 N N -0.496 118.217 118.700 0.022 0.000 2.409 78 N HA 0.209 4.949 4.740 0.000 0.000 0.174 78 N C 1.369 176.889 175.510 0.016 0.000 1.037 78 N CA 0.612 53.677 53.050 0.026 0.000 0.898 78 N CB -0.036 38.474 38.487 0.037 0.000 1.010 78 N HN 0.394 nan 8.380 nan 0.000 0.445 79 A N 0.732 123.554 122.820 0.003 0.000 2.276 79 A HA 0.137 4.457 4.320 0.000 0.000 0.212 79 A C 1.779 179.333 177.584 -0.050 0.000 1.230 79 A CA -0.030 51.991 52.037 -0.028 0.000 0.844 79 A CB -0.494 18.491 19.000 -0.025 0.000 0.860 79 A HN 0.304 nan 8.150 nan 0.000 0.486 80 L N -1.531 119.688 121.223 -0.006 0.000 1.976 80 L HA -0.062 4.278 4.340 0.000 0.000 0.209 80 L C 0.843 177.745 176.870 0.053 0.000 1.071 80 L CA 1.479 56.336 54.840 0.027 0.000 0.746 80 L CB 0.073 42.164 42.059 0.053 0.000 0.890 80 L HN 0.595 nan 8.230 nan 0.000 0.432 81 H N -0.747 118.327 119.070 0.006 0.000 5.726 81 H HA 0.113 4.669 4.556 0.000 0.000 0.782 81 H C -0.630 174.702 175.328 0.006 0.000 1.820 81 H CA 0.003 56.055 56.048 0.006 0.000 1.400 81 H CB -0.251 29.513 29.762 0.004 0.000 4.242 81 H HN 0.442 nan 8.280 nan 0.000 0.668 82 N N -0.029 118.719 118.700 0.079 0.000 2.113 82 N HA -0.005 4.735 4.740 0.000 0.000 0.236 82 N C 0.009 175.538 175.510 0.032 0.000 1.263 82 N CA -0.009 53.076 53.050 0.058 0.000 0.831 82 N CB 1.756 40.268 38.487 0.041 0.000 1.259 82 N HN 0.298 nan 8.380 nan 0.000 0.469 83 D N 0.674 121.079 120.400 0.008 0.000 2.374 83 D HA 0.253 4.893 4.640 0.000 0.000 0.239 83 D C 0.286 176.562 176.300 -0.041 0.000 0.991 83 D CA -0.299 53.702 54.000 0.001 0.000 0.960 83 D CB 1.869 42.676 40.800 0.012 0.000 1.284 83 D HN -0.191 nan 8.370 nan 0.000 0.512 84 E N 1.302 121.487 120.200 -0.025 0.000 4.395 84 E HA 0.121 4.471 4.350 0.000 0.000 0.464 84 E C 0.811 177.369 176.600 -0.071 0.000 1.522 84 E CA -0.039 56.334 56.400 -0.043 0.000 2.845 84 E CB -0.059 29.638 29.700 -0.006 0.000 1.408 84 E HN 0.507 nan 8.360 nan 0.000 0.692 85 M N -2.100 117.472 119.600 -0.046 0.000 7.319 85 M HA -0.286 4.194 4.480 0.000 0.000 0.127 85 M C 0.230 176.482 176.300 -0.080 0.000 0.480 85 M CA 1.282 56.554 55.300 -0.047 0.000 1.311 85 M CB -1.894 30.686 32.600 -0.035 0.000 0.421 85 M HN 0.562 nan 8.290 nan 0.000 0.549 86 L N -1.737 119.442 121.223 -0.073 0.000 3.146 86 L HA 0.462 4.802 4.340 0.000 0.000 0.229 86 L C 1.232 178.059 176.870 -0.072 0.000 2.007 86 L CA -0.285 54.511 54.840 -0.074 0.000 2.100 86 L CB 1.087 43.113 42.059 -0.055 0.000 2.137 86 L HN 0.895 nan 8.230 nan 0.000 0.564 87 E N -0.180 119.982 120.200 -0.063 0.000 3.596 87 E HA -0.034 4.316 4.350 0.000 0.000 0.188 87 E C -0.348 176.208 176.600 -0.074 0.000 1.232 87 E CA -0.031 56.334 56.400 -0.058 0.000 1.460 87 E CB 0.658 30.337 29.700 -0.036 0.000 1.513 87 E HN 0.544 nan 8.360 nan 0.000 0.530 88 D N 1.364 121.725 120.400 -0.065 0.000 2.801 88 D HA 0.124 4.764 4.640 0.000 0.000 0.232 88 D C 0.096 176.332 176.300 -0.107 0.000 1.128 88 D CA 0.296 54.251 54.000 -0.075 0.000 1.003 88 D CB 0.038 40.809 40.800 -0.048 0.000 1.110 88 D HN 0.089 nan 8.370 nan 0.000 0.477 89 R N 0.720 121.124 120.500 -0.161 0.000 3.960 89 R HA 0.289 4.629 4.340 0.000 0.000 0.136 89 R C -1.091 174.986 176.300 -0.372 0.000 0.728 89 R CA -0.498 55.453 56.100 -0.248 0.000 0.486 89 R CB 0.207 30.422 30.300 -0.140 0.000 1.444 89 R HN 0.056 nan 8.270 nan 0.000 0.337 90 L N 0.412 121.441 121.223 -0.323 0.000 0.588 90 L HA -0.243 4.097 4.340 0.000 0.000 0.356 90 L C -0.358 176.226 176.870 -0.476 0.000 1.005 90 L CA 1.006 55.694 54.840 -0.254 0.000 1.223 90 L CB -1.026 40.940 42.059 -0.155 0.000 0.021 90 L HN 0.818 nan 8.230 nan 0.000 0.093 91 F N -0.249 119.698 119.950 -0.005 0.000 1.975 91 F HA 0.298 4.825 4.527 0.000 0.000 0.259 91 F C 0.834 176.632 175.800 -0.003 0.000 1.011 91 F CA 0.686 58.683 58.000 -0.004 0.000 1.196 91 F CB 0.222 39.220 39.000 -0.003 0.000 1.427 91 F HN 0.217 nan 8.300 nan 0.000 0.669 92 V N 2.924 122.966 119.914 0.212 0.000 3.677 92 V HA -0.287 3.833 4.120 0.000 0.000 0.479 92 V C 0.818 176.973 176.094 0.102 0.000 0.682 92 V CA 0.053 62.420 62.300 0.112 0.000 1.977 92 V CB -1.241 30.626 31.823 0.073 0.000 2.402 92 V HN 0.433 nan 8.190 nan 0.000 0.501 93 K N 2.553 122.988 120.400 0.060 0.000 1.991 93 K HA -0.111 4.209 4.320 0.000 0.000 0.212 93 K C 1.157 177.768 176.600 0.019 0.000 1.049 93 K CA 2.279 58.575 56.287 0.015 0.000 0.932 93 K CB 0.265 32.759 32.500 -0.011 0.000 0.717 93 K HN 0.888 nan 8.250 nan 0.000 0.441 94 E N -2.047 118.168 120.200 0.027 0.000 4.380 94 E HA 0.582 4.932 4.350 0.000 0.000 0.137 94 E C -1.539 175.088 176.600 0.044 0.000 1.142 94 E CA -0.790 55.627 56.400 0.030 0.000 0.794 94 E CB 1.362 31.075 29.700 0.021 0.000 1.904 94 E HN 0.123 nan 8.360 nan 0.000 0.423 95 A N 0.286 123.144 122.820 0.062 0.000 2.583 95 A HA 0.574 4.894 4.320 0.000 0.000 0.298 95 A C -2.214 175.459 177.584 0.149 0.000 1.055 95 A CA -0.483 51.601 52.037 0.078 0.000 0.714 95 A CB 0.863 19.888 19.000 0.042 0.000 1.277 95 A HN 0.579 nan 8.150 nan 0.000 0.406 96 Y N 0.778 121.066 120.300 -0.021 0.000 2.521 96 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 96 Y C -1.067 174.816 175.900 -0.028 0.000 1.176 96 Y CA -0.386 57.697 58.100 -0.029 0.000 1.079 96 Y CB 1.025 39.460 38.460 -0.042 0.000 1.341 96 Y HN 1.846 nan 8.280 nan 0.000 0.456 97 V N 0.652 120.126 119.914 -0.734 0.000 3.103 97 V HA 0.868 4.988 4.120 0.000 0.000 0.311 97 V C -1.512 174.258 176.094 -0.539 0.000 1.322 97 V CA -0.453 61.413 62.300 -0.723 0.000 1.063 97 V CB 2.209 33.875 31.823 -0.262 0.000 1.090 97 V HN 0.946 nan 8.190 nan 0.000 0.462 98 D N -1.272 118.921 120.400 -0.344 0.000 2.838 98 D HA 0.737 5.377 4.640 0.000 0.000 0.334 98 D C 0.015 176.268 176.300 -0.079 0.000 1.315 98 D CA 0.239 54.130 54.000 -0.182 0.000 0.917 98 D CB 2.008 42.683 40.800 -0.208 0.000 1.435 98 D HN 0.985 nan 8.370 nan 0.000 0.517 99 A N -0.598 122.196 122.820 -0.043 0.000 2.896 99 A HA 0.861 5.181 4.320 0.000 0.000 0.232 99 A C 0.446 178.038 177.584 0.013 0.000 1.809 99 A CA 0.738 52.772 52.037 -0.006 0.000 0.855 99 A CB 0.166 19.166 19.000 -0.000 0.000 1.773 99 A HN 0.709 nan 8.150 nan 0.000 0.644 100 G N -2.765 106.048 108.800 0.021 0.000 2.320 100 G HA2 0.472 4.432 3.960 0.000 0.000 0.296 100 G HA3 0.472 4.432 3.960 0.000 0.000 0.296 100 G C -3.349 171.572 174.900 0.035 0.000 1.306 100 G CA -0.601 44.515 45.100 0.026 0.000 0.836 100 G HN 0.527 nan 8.290 nan 0.000 0.517 101 P HA 0.252 nan 4.420 nan 0.000 0.261 101 P C 0.424 177.772 177.300 0.079 0.000 1.183 101 P CA 0.589 63.725 63.100 0.060 0.000 0.761 101 P CB 0.798 32.542 31.700 0.074 0.000 0.785 102 T N 1.002 115.591 114.554 0.058 0.000 2.708 102 T HA 0.762 5.112 4.350 0.000 0.000 0.256 102 T C -0.940 173.786 174.700 0.043 0.000 0.946 102 T CA -0.796 61.335 62.100 0.052 0.000 1.039 102 T CB 0.757 69.647 68.868 0.037 0.000 1.557 102 T HN 0.211 nan 8.240 nan 0.000 0.576 103 L N 0.397 121.638 121.223 0.031 0.000 2.737 103 L HA 0.418 4.758 4.340 0.000 0.000 0.261 103 L C -1.079 175.801 176.870 0.016 0.000 0.949 103 L CA -0.517 54.337 54.840 0.023 0.000 0.952 103 L CB 1.462 43.534 42.059 0.020 0.000 1.337 103 L HN 0.725 nan 8.230 nan 0.000 0.430 104 K N 4.737 125.145 120.400 0.014 0.000 2.437 104 K HA 0.124 4.444 4.320 0.000 0.000 0.277 104 K C 0.260 176.865 176.600 0.008 0.000 1.073 104 K CA 0.202 56.495 56.287 0.010 0.000 1.105 104 K CB 0.594 33.099 32.500 0.009 0.000 0.881 104 K HN 0.516 nan 8.250 nan 0.000 0.475 105 R N 1.909 122.412 120.500 0.006 0.000 3.372 105 R HA 0.176 4.516 4.340 0.000 0.000 0.150 105 R C 0.129 176.431 176.300 0.003 0.000 0.739 105 R CA -0.242 55.861 56.100 0.004 0.000 1.041 105 R CB -0.665 29.637 30.300 0.003 0.000 1.530 105 R HN 0.494 nan 8.270 nan 0.000 0.534 106 L N 0.468 121.694 121.223 0.004 0.000 1.697 106 L HA -0.218 4.122 4.340 0.000 0.000 0.351 106 L C 0.011 176.882 176.870 0.002 0.000 1.100 106 L CA 1.429 56.271 54.840 0.003 0.000 1.229 106 L CB -0.524 41.537 42.059 0.003 0.000 0.585 106 L HN 0.467 nan 8.230 nan 0.000 0.258 107 I N -0.279 120.292 120.570 0.002 0.000 2.623 107 I HA 0.334 4.504 4.170 0.000 0.000 0.265 107 I C -2.273 173.845 176.117 0.001 0.000 1.365 107 I CA -1.168 60.133 61.300 0.001 0.000 1.203 107 I CB 1.133 39.134 38.000 0.001 0.000 1.522 107 I HN 0.578 nan 8.210 nan 0.000 0.442 108 P HA -0.061 nan 4.420 nan 0.000 0.267 108 P C -0.174 177.126 177.300 0.001 0.000 1.158 108 P CA 0.315 63.416 63.100 0.002 0.000 0.756 108 P CB 0.556 32.257 31.700 0.001 0.000 0.766 109 R N 2.552 123.053 120.500 0.002 0.000 1.864 109 R HA 0.620 4.960 4.340 0.000 0.000 0.174 109 R C 0.671 176.972 176.300 0.001 0.000 1.773 109 R CA 1.294 57.395 56.100 0.002 0.000 1.381 109 R CB -0.417 29.884 30.300 0.002 0.000 1.066 109 R HN 0.543 nan 8.270 nan 0.000 0.482 110 A N -1.051 121.770 122.820 0.001 0.000 1.936 110 A HA 0.480 4.800 4.320 0.000 0.000 0.162 110 A C -0.761 176.824 177.584 0.001 0.000 1.462 110 A CA -0.448 51.590 52.037 0.001 0.000 2.725 110 A CB -0.230 18.770 19.000 0.001 0.000 3.017 110 A HN 0.168 nan 8.150 nan 0.000 1.262 111 R N 0.065 120.566 120.500 0.001 0.000 2.971 111 R HA 0.423 4.763 4.340 0.000 0.000 0.278 111 R C 1.184 177.485 176.300 0.002 0.000 1.022 111 R CA 1.826 57.927 56.100 0.001 0.000 1.187 111 R CB -0.834 29.467 30.300 0.001 0.000 1.126 111 R HN 2.243 nan 8.270 nan 0.000 0.510 112 G N -0.665 108.136 108.800 0.001 0.000 2.512 112 G HA2 -0.280 3.680 3.960 0.000 0.000 0.240 112 G HA3 -0.280 3.680 3.960 0.000 0.000 0.240 112 G C 0.500 175.401 174.900 0.002 0.000 1.246 112 G CA 0.132 45.233 45.100 0.002 0.000 0.919 112 G HN 0.460 nan 8.290 nan 0.000 0.577 113 S N -0.074 115.627 115.700 0.002 0.000 2.566 113 S HA 0.664 5.134 4.470 0.000 0.000 0.234 113 S C 0.713 175.314 174.600 0.002 0.000 1.075 113 S CA 1.846 60.047 58.200 0.002 0.000 0.926 113 S CB 0.508 63.709 63.200 0.002 0.000 0.811 113 S HN 2.131 nan 8.310 nan 0.000 0.518 114 A N 1.428 124.249 122.820 0.002 0.000 2.599 114 A HA 0.583 4.903 4.320 0.000 0.000 0.294 114 A C -1.623 175.962 177.584 0.002 0.000 1.055 114 A CA -0.731 51.308 52.037 0.002 0.000 0.683 114 A CB 0.807 19.809 19.000 0.002 0.000 1.278 114 A HN 0.138 nan 8.150 nan 0.000 0.412 115 N N 1.175 119.877 118.700 0.003 0.000 2.443 115 N HA 0.548 5.288 4.740 0.000 0.000 0.295 115 N C -1.354 174.158 175.510 0.003 0.000 1.076 115 N CA -0.290 52.762 53.050 0.003 0.000 0.919 115 N CB 0.961 39.449 38.487 0.003 0.000 1.176 115 N HN 0.482 nan 8.380 nan 0.000 0.487 116 I N 5.542 126.114 120.570 0.004 0.000 2.521 116 I HA 0.276 4.446 4.170 0.000 0.000 0.277 116 I C 0.431 176.551 176.117 0.005 0.000 1.054 116 I CA -0.512 60.791 61.300 0.004 0.000 1.117 116 I CB 0.587 38.589 38.000 0.004 0.000 1.217 116 I HN 0.523 nan 8.210 nan 0.000 0.469 117 I N 3.572 124.146 120.570 0.005 0.000 3.474 117 I HA 0.727 4.897 4.170 0.000 0.000 0.294 117 I C -0.566 175.555 176.117 0.007 0.000 1.185 117 I CA -0.719 60.585 61.300 0.006 0.000 1.003 117 I CB 1.913 39.916 38.000 0.005 0.000 1.327 117 I HN 0.153 nan 8.210 nan 0.000 0.541 118 K N 1.538 121.943 120.400 0.008 0.000 2.550 118 K HA 0.239 4.559 4.320 0.000 0.000 0.252 118 K C -0.370 176.237 176.600 0.011 0.000 0.943 118 K CA -0.781 55.512 56.287 0.011 0.000 0.806 118 K CB 2.125 34.632 32.500 0.011 0.000 1.289 118 K HN 0.538 nan 8.250 nan 0.000 0.435 119 K N 1.548 121.956 120.400 0.013 0.000 2.209 119 K HA -0.011 4.309 4.320 0.000 0.000 0.204 119 K C 0.023 176.634 176.600 0.018 0.000 1.048 119 K CA 1.051 57.346 56.287 0.014 0.000 0.940 119 K CB -0.067 32.441 32.500 0.015 0.000 0.729 119 K HN 0.706 nan 8.250 nan 0.000 0.451 120 R N -1.671 118.841 120.500 0.021 0.000 1.052 120 R HA -0.188 4.152 4.340 0.000 0.000 0.427 120 R C -0.984 175.336 176.300 0.032 0.000 1.365 120 R CA 1.120 57.234 56.100 0.023 0.000 1.346 120 R CB -1.115 29.195 30.300 0.016 0.000 3.713 120 R HN 0.357 nan 8.270 nan 0.000 0.503 121 T N 0.657 115.232 114.554 0.035 0.000 2.693 121 T HA 0.596 4.946 4.350 0.000 0.000 0.304 121 T C -1.173 173.549 174.700 0.037 0.000 1.471 121 T CA 0.184 62.314 62.100 0.049 0.000 0.993 121 T CB 1.777 70.693 68.868 0.081 0.000 1.554 121 T HN 0.633 nan 8.240 nan 0.000 0.496 122 S N -0.586 115.139 115.700 0.041 0.000 4.163 122 S HA 0.666 5.136 4.470 0.000 0.000 0.246 122 S C -1.798 172.838 174.600 0.060 0.000 1.069 122 S CA -0.209 58.009 58.200 0.030 0.000 1.544 122 S CB 1.031 64.238 63.200 0.012 0.000 1.166 122 S HN 0.917 nan 8.310 nan 0.000 0.747 123 H N 0.736 119.742 119.070 -0.107 0.000 3.455 123 H HA 0.241 4.797 4.556 0.000 0.000 0.351 123 H C -0.052 175.176 175.328 -0.167 0.000 1.554 123 H CA -0.305 55.655 56.048 -0.147 0.000 1.639 123 H CB 0.344 30.003 29.762 -0.171 0.000 2.324 123 H HN 0.492 nan 8.280 nan 0.000 0.399 124 I N 3.520 124.004 120.570 -0.142 0.000 2.163 124 I HA -0.136 4.034 4.170 0.000 0.000 0.243 124 I C 0.104 176.171 176.117 -0.083 0.000 1.085 124 I CA 2.350 63.590 61.300 -0.099 0.000 1.347 124 I CB -0.089 37.850 38.000 -0.101 0.000 1.044 124 I HN 0.871 nan 8.210 nan 0.000 0.408 125 T N 1.945 116.418 114.554 -0.135 0.000 0.690 125 T HA -0.163 4.187 4.350 0.000 0.000 0.758 125 T C -0.447 174.194 174.700 -0.099 0.000 0.990 125 T CA 0.856 62.898 62.100 -0.096 0.000 3.999 125 T CB -1.454 67.381 68.868 -0.055 0.000 2.259 125 T HN 0.326 nan 8.240 nan 0.000 0.391 126 I N 4.721 125.214 120.570 -0.127 0.000 2.531 126 I HA 0.567 4.737 4.170 0.000 0.000 0.283 126 I C -0.406 175.666 176.117 -0.074 0.000 1.083 126 I CA -0.725 60.530 61.300 -0.075 0.000 1.071 126 I CB 1.532 39.500 38.000 -0.054 0.000 1.210 126 I HN 0.538 nan 8.210 nan 0.000 0.450 127 I N 7.717 128.263 120.570 -0.041 0.000 2.865 127 I HA 0.624 4.794 4.170 0.000 0.000 0.302 127 I C -1.192 174.935 176.117 0.017 0.000 1.140 127 I CA -0.813 60.476 61.300 -0.018 0.000 1.021 127 I CB 2.620 40.600 38.000 -0.033 0.000 1.233 127 I HN 0.299 nan 8.210 nan 0.000 0.427 128 V N 4.301 124.234 119.914 0.032 0.000 2.670 128 V HA 0.802 4.922 4.120 0.000 0.000 0.258 128 V C -0.244 175.880 176.094 0.049 0.000 0.906 128 V CA 0.156 62.481 62.300 0.042 0.000 0.887 128 V CB -0.055 31.782 31.823 0.023 0.000 1.059 128 V HN 0.908 nan 8.190 nan 0.000 0.484 129 A N 2.193 125.050 122.820 0.061 0.000 2.446 129 A HA 0.637 4.957 4.320 0.000 0.000 0.199 129 A C 0.461 178.087 177.584 0.070 0.000 1.677 129 A CA -0.167 51.905 52.037 0.059 0.000 1.600 129 A CB 0.120 19.153 19.000 0.054 0.000 1.583 129 A HN 0.509 nan 8.150 nan 0.000 0.551 130 E N 2.362 122.594 120.200 0.053 0.000 2.395 130 E HA 0.025 4.375 4.350 0.000 0.000 0.237 130 E C -0.401 176.227 176.600 0.047 0.000 1.254 130 E CA 0.371 56.797 56.400 0.043 0.000 0.965 130 E CB -0.502 29.211 29.700 0.021 0.000 1.068 130 E HN 0.435 nan 8.360 nan 0.000 0.471 131 K N 0.330 120.784 120.400 0.091 0.000 2.140 131 K HA 0.477 4.797 4.320 0.000 0.000 0.237 131 K C 1.098 177.686 176.600 -0.019 0.000 1.045 131 K CA -0.416 55.942 56.287 0.119 0.000 0.896 131 K CB 0.304 33.013 32.500 0.348 0.000 1.122 131 K HN 0.113 nan 8.250 nan 0.000 0.503 132 G N -0.599 108.117 108.800 -0.140 0.000 2.534 132 G HA2 0.082 4.042 3.960 0.000 0.000 0.220 132 G HA3 0.082 4.042 3.960 0.000 0.000 0.220 132 G C -0.246 174.662 174.900 0.013 0.000 1.699 132 G CA -0.368 44.616 45.100 -0.194 0.000 0.769 132 G HN 0.556 nan 8.290 nan 0.000 0.632 133 N N 0.830 119.608 118.700 0.129 0.000 2.483 133 N HA 0.387 5.127 4.740 0.000 0.000 0.269 133 N C -0.396 175.282 175.510 0.281 0.000 1.209 133 N CA 0.091 53.286 53.050 0.243 0.000 0.969 133 N CB 1.838 40.528 38.487 0.337 0.000 1.173 133 N HN 0.133 nan 8.380 nan 0.000 0.475 134 K N 0.000 120.489 120.400 0.148 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.342 56.287 0.091 0.000 0.838 134 K CB 0.000 32.541 32.500 0.068 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543