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 2fg5_1_A DATA FIRST_RESID 3 DATA SEQUENCE IRELKVCLLG DTGVGKSSIV CRFVQDHFDH NISPTIGASF MTKTVPCGNE DATA SEQUENCE LHKFLIWDTA GQERFHSLAP MYYRGSAAAV IVYDITKQDS FYTLKKWVKE DATA SEQUENCE LKEHGPENIV MAIAGNKCDL SDIREVPLKD AKEYAESIGA IVVETSAKNA DATA SEQUENCE INIEELFQGI SRQIP 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.099 176.117 -0.030 0.000 1.063 3 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 3 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 4 R N 5.075 125.533 120.500 -0.069 0.000 2.371 4 R HA 0.406 4.780 4.340 0.056 0.000 0.312 4 R C -0.758 175.427 176.300 -0.192 0.000 0.980 4 R CA -0.510 55.506 56.100 -0.139 0.000 0.867 4 R CB 1.239 31.408 30.300 -0.218 0.000 1.163 4 R HN 0.534 nan 8.270 nan 0.000 0.492 5 E N 4.761 124.896 120.200 -0.108 0.000 2.324 5 E HA 0.106 4.490 4.350 0.056 0.000 0.271 5 E C -0.639 175.911 176.600 -0.084 0.000 1.028 5 E CA 0.116 56.474 56.400 -0.069 0.000 0.890 5 E CB 1.061 30.765 29.700 0.007 0.000 1.004 5 E HN 0.409 nan 8.360 nan 0.000 0.431 6 L N 3.914 125.083 121.223 -0.091 0.000 2.372 6 L HA 0.340 4.714 4.340 0.056 0.000 0.273 6 L C -0.148 176.815 176.870 0.156 0.000 0.989 6 L CA -0.728 54.097 54.840 -0.025 0.000 0.841 6 L CB 1.500 43.459 42.059 -0.167 0.000 1.225 6 L HN 0.320 nan 8.230 nan 0.000 0.414 7 K N 2.847 123.364 120.400 0.196 0.000 2.312 7 K HA 0.529 4.883 4.320 0.056 0.000 0.287 7 K C -1.051 175.732 176.600 0.305 0.000 1.062 7 K CA -0.312 56.151 56.287 0.292 0.000 0.934 7 K CB 0.975 33.654 32.500 0.298 0.000 1.027 7 K HN 0.342 nan 8.250 nan 0.000 0.478 8 V N 4.676 124.797 119.914 0.345 0.000 2.656 8 V HA 0.366 4.519 4.120 0.056 0.000 0.307 8 V C -0.774 175.498 176.094 0.296 0.000 1.051 8 V CA -1.068 61.413 62.300 0.302 0.000 0.893 8 V CB 1.538 33.560 31.823 0.333 0.000 0.999 8 V HN 0.942 nan 8.190 nan 0.000 0.426 9 C N 5.803 125.246 119.300 0.238 0.000 2.507 9 C HA 0.814 5.308 4.460 0.056 0.000 0.319 9 C C -0.691 174.350 174.990 0.086 0.000 1.208 9 C CA -0.540 58.613 59.018 0.225 0.000 1.619 9 C CB 0.823 28.733 27.740 0.284 0.000 2.230 9 C HN 0.800 nan 8.230 nan 0.000 0.492 10 L N 5.939 127.182 121.223 0.032 0.000 2.272 10 L HA 0.655 5.029 4.340 0.056 0.000 0.289 10 L C -0.329 176.426 176.870 -0.192 0.000 1.032 10 L CA 0.272 55.069 54.840 -0.072 0.000 0.810 10 L CB 1.230 43.254 42.059 -0.058 0.000 1.205 10 L HN 0.525 nan 8.230 nan 0.000 0.422 11 L N 3.049 124.084 121.223 -0.312 0.000 2.362 11 L HA 1.023 5.397 4.340 0.056 0.000 0.271 11 L C 0.226 176.721 176.870 -0.625 0.000 1.002 11 L CA -0.548 53.872 54.840 -0.701 0.000 0.818 11 L CB 2.064 43.588 42.059 -0.893 0.000 1.298 11 L HN 0.692 nan 8.230 nan 0.000 0.420 12 G N 0.591 108.953 108.800 -0.729 0.000 2.340 12 G HA2 0.135 4.129 3.960 0.056 0.000 0.300 12 G HA3 0.135 4.129 3.960 0.056 0.000 0.300 12 G C -2.049 172.898 174.900 0.080 0.000 1.488 12 G CA -0.757 44.200 45.100 -0.237 0.000 0.878 12 G HN 0.406 nan 8.290 nan 0.000 0.618 13 D N -0.178 120.367 120.400 0.242 0.000 2.363 13 D HA 0.466 5.140 4.640 0.056 0.000 0.240 13 D C 1.104 177.514 176.300 0.183 0.000 1.236 13 D CA 0.450 54.624 54.000 0.290 0.000 0.927 13 D CB 0.716 41.661 40.800 0.241 0.000 1.150 13 D HN 0.333 nan 8.370 nan 0.000 0.458 14 T N 0.244 114.909 114.554 0.185 0.000 2.926 14 T HA 0.431 4.814 4.350 0.056 0.000 0.307 14 T C 1.235 175.983 174.700 0.079 0.000 1.059 14 T CA 0.480 62.652 62.100 0.119 0.000 1.122 14 T CB 0.861 69.802 68.868 0.122 0.000 0.972 14 T HN 0.555 nan 8.240 nan 0.000 0.545 15 G N 0.803 109.628 108.800 0.043 0.000 2.205 15 G HA2 -0.348 3.646 3.960 0.056 0.000 0.261 15 G HA3 -0.348 3.646 3.960 0.056 0.000 0.261 15 G C 1.149 176.060 174.900 0.018 0.000 0.980 15 G CA 0.728 45.842 45.100 0.022 0.000 0.632 15 G HN 1.140 nan 8.290 nan 0.000 0.533 16 V N -2.114 117.816 119.914 0.027 0.000 2.626 16 V HA 0.445 4.599 4.120 0.056 0.000 0.252 16 V C 2.066 178.151 176.094 -0.015 0.000 1.067 16 V CA 2.094 64.400 62.300 0.010 0.000 1.081 16 V CB -0.490 31.349 31.823 0.027 0.000 0.686 16 V HN 2.327 nan 8.190 nan 0.000 0.468 17 G N -0.266 108.528 108.800 -0.010 0.000 2.147 17 G HA2 -0.171 3.823 3.960 0.056 0.000 0.128 17 G HA3 -0.171 3.823 3.960 0.056 0.000 0.128 17 G C 0.493 175.386 174.900 -0.011 0.000 1.026 17 G CA 0.213 45.312 45.100 -0.003 0.000 0.693 17 G HN 0.461 nan 8.290 nan 0.000 0.499 18 K N 0.600 120.983 120.400 -0.027 0.000 2.009 18 K HA -0.079 4.275 4.320 0.056 0.000 0.210 18 K C 2.554 179.143 176.600 -0.020 0.000 1.049 18 K CA 1.860 58.126 56.287 -0.036 0.000 0.929 18 K CB -0.239 32.227 32.500 -0.058 0.000 0.714 18 K HN 0.307 nan 8.250 nan 0.000 0.440 19 S N 0.745 116.429 115.700 -0.027 0.000 2.402 19 S HA -0.072 4.432 4.470 0.056 0.000 0.229 19 S C 2.072 176.671 174.600 -0.001 0.000 1.021 19 S CA 1.125 59.309 58.200 -0.026 0.000 0.974 19 S CB -0.065 63.108 63.200 -0.045 0.000 0.800 19 S HN 0.202 nan 8.310 nan 0.000 0.484 20 S N 1.643 117.352 115.700 0.015 0.000 2.383 20 S HA 0.081 4.584 4.470 0.056 0.000 0.227 20 S C 1.775 176.435 174.600 0.101 0.000 1.026 20 S CA 0.742 58.984 58.200 0.069 0.000 0.981 20 S CB -0.333 62.952 63.200 0.142 0.000 0.818 20 S HN 0.413 nan 8.310 nan 0.000 0.472 21 I N 1.191 121.804 120.570 0.071 0.000 2.142 21 I HA -0.166 4.038 4.170 0.056 0.000 0.240 21 I C 2.182 178.383 176.117 0.139 0.000 1.078 21 I CA 1.027 62.379 61.300 0.086 0.000 1.343 21 I CB -0.511 37.511 38.000 0.036 0.000 1.046 21 I HN 0.148 nan 8.210 nan 0.000 0.405 22 V N 0.084 120.060 119.914 0.104 0.000 2.295 22 V HA -0.320 3.834 4.120 0.056 0.000 0.246 22 V C 2.569 178.704 176.094 0.068 0.000 1.049 22 V CA 1.814 64.172 62.300 0.097 0.000 1.024 22 V CB -0.731 31.102 31.823 0.016 0.000 0.648 22 V HN 0.571 nan 8.190 nan 0.000 0.447 23 C N -0.095 119.234 119.300 0.049 0.000 2.411 23 C HA -0.133 4.361 4.460 0.056 0.000 0.279 23 C C 2.973 178.013 174.990 0.082 0.000 1.288 23 C CA 1.421 60.469 59.018 0.049 0.000 1.764 23 C CB -1.014 26.757 27.740 0.051 0.000 1.974 23 C HN 0.610 nan 8.230 nan 0.000 0.498 24 R N 0.614 121.184 120.500 0.117 0.000 2.062 24 R HA -0.051 4.322 4.340 0.056 0.000 0.229 24 R C 1.939 178.313 176.300 0.124 0.000 1.128 24 R CA 1.595 57.770 56.100 0.125 0.000 0.960 24 R CB -1.255 29.123 30.300 0.130 0.000 0.855 24 R HN 0.405 nan 8.270 nan 0.000 0.432 25 F N 0.225 120.145 119.950 -0.049 0.000 2.069 25 F HA -0.135 4.426 4.527 0.057 0.000 0.298 25 F C 1.845 177.542 175.800 -0.172 0.000 1.113 25 F CA 1.789 59.704 58.000 -0.142 0.000 1.214 25 F CB -0.538 38.279 39.000 -0.305 0.000 0.978 25 F HN -0.082 nan 8.300 nan 0.000 0.474 26 V N -0.245 119.523 119.914 -0.242 0.000 2.379 26 V HA -0.192 3.962 4.120 0.056 0.000 0.243 26 V C 1.831 177.797 176.094 -0.213 0.000 1.035 26 V CA 2.012 64.104 62.300 -0.346 0.000 1.035 26 V CB -0.589 31.089 31.823 -0.241 0.000 0.673 26 V HN 0.353 nan 8.190 nan 0.000 0.457 27 Q N -0.850 118.892 119.800 -0.097 0.000 2.282 27 Q HA 0.119 4.493 4.340 0.056 0.000 0.206 27 Q C 0.316 176.324 176.000 0.013 0.000 0.878 27 Q CA 0.321 56.099 55.803 -0.042 0.000 0.944 27 Q CB 0.341 29.078 28.738 -0.002 0.000 1.100 27 Q HN 0.603 nan 8.270 nan 0.000 0.509 28 D N 1.137 121.548 120.400 0.018 0.000 2.689 28 D HA -0.230 4.443 4.640 0.056 0.000 0.237 28 D C -0.977 175.408 176.300 0.142 0.000 1.148 28 D CA 0.852 54.884 54.000 0.054 0.000 0.656 28 D CB -0.885 39.924 40.800 0.015 0.000 1.050 28 D HN 0.483 nan 8.370 nan 0.000 0.426 29 H N 0.049 119.147 119.070 0.047 0.000 2.930 29 H HA 0.508 5.098 4.556 0.057 0.000 0.371 29 H C -1.694 173.729 175.328 0.158 0.000 1.169 29 H CA -0.982 55.111 56.048 0.076 0.000 1.157 29 H CB 1.125 30.901 29.762 0.024 0.000 1.789 29 H HN 0.029 nan 8.280 nan 0.000 0.547 30 F N 3.817 123.355 119.950 -0.686 0.000 2.539 30 F HA 0.247 4.806 4.527 0.054 0.000 0.318 30 F C -1.458 173.993 175.800 -0.582 0.000 1.135 30 F CA -0.656 57.060 58.000 -0.472 0.000 0.915 30 F CB 1.529 40.405 39.000 -0.207 0.000 1.176 30 F HN 0.503 nan 8.300 nan 0.000 0.440 31 D N 3.608 123.374 120.400 -1.057 0.000 2.440 31 D HA 0.164 4.838 4.640 0.056 0.000 0.239 31 D C 0.692 176.441 176.300 -0.919 0.000 1.084 31 D CA -0.133 53.438 54.000 -0.714 0.000 0.843 31 D CB 0.834 41.459 40.800 -0.292 0.000 1.097 31 D HN 0.723 nan 8.370 nan 0.000 0.531 32 H N 3.510 122.139 119.070 -0.735 0.000 2.457 32 H HA 0.004 4.594 4.556 0.056 0.000 0.297 32 H C 0.403 175.583 175.328 -0.248 0.000 1.092 32 H CA 1.569 57.371 56.048 -0.410 0.000 1.309 32 H CB 0.393 30.115 29.762 -0.068 0.000 1.382 32 H HN 0.274 nan 8.280 nan 0.000 0.535 33 N N 0.609 119.204 118.700 -0.174 0.000 2.320 33 N HA 0.041 4.815 4.740 0.056 0.000 0.237 33 N C -0.191 175.236 175.510 -0.140 0.000 1.129 33 N CA -0.075 52.898 53.050 -0.130 0.000 0.854 33 N CB 0.304 38.779 38.487 -0.020 0.000 1.083 33 N HN 0.406 nan 8.380 nan 0.000 0.504 34 I N 2.335 122.779 120.570 -0.210 0.000 2.741 34 I HA -0.106 4.097 4.170 0.056 0.000 0.288 34 I C 0.604 176.653 176.117 -0.114 0.000 1.192 34 I CA 0.110 61.315 61.300 -0.159 0.000 1.426 34 I CB 0.418 38.297 38.000 -0.202 0.000 1.367 34 I HN 0.107 nan 8.210 nan 0.000 0.563 35 S N 7.373 123.029 115.700 -0.073 0.000 2.614 35 S HA 0.513 5.017 4.470 0.056 0.000 0.265 35 S C -2.199 172.372 174.600 -0.049 0.000 1.303 35 S CA -1.187 56.983 58.200 -0.051 0.000 1.000 35 S CB 0.449 63.631 63.200 -0.029 0.000 0.935 35 S HN 0.528 nan 8.310 nan 0.000 0.551 36 P HA 0.270 nan 4.420 nan 0.000 0.272 36 P C -0.589 176.676 177.300 -0.058 0.000 1.240 36 P CA -0.365 62.715 63.100 -0.034 0.000 0.791 36 P CB 0.074 31.776 31.700 0.003 0.000 0.978 37 T N 2.166 116.656 114.554 -0.105 0.000 2.817 37 T HA 0.380 4.764 4.350 0.056 0.000 0.293 37 T C 0.158 174.675 174.700 -0.304 0.000 0.964 37 T CA -0.213 61.786 62.100 -0.167 0.000 1.085 37 T CB 0.108 68.864 68.868 -0.186 0.000 0.921 37 T HN 0.131 nan 8.240 nan 0.000 0.502 38 I N 3.460 123.887 120.570 -0.239 0.000 2.354 38 I HA 0.487 4.691 4.170 0.056 0.000 0.286 38 I C 1.202 177.165 176.117 -0.257 0.000 1.007 38 I CA 0.022 61.161 61.300 -0.268 0.000 1.167 38 I CB -0.060 37.970 38.000 0.050 0.000 1.320 38 I HN 0.957 nan 8.210 nan 0.000 0.458 39 G N 5.487 113.961 108.800 -0.544 0.000 2.972 39 G HA2 0.001 3.994 3.960 0.056 0.000 0.265 39 G HA3 0.001 3.994 3.960 0.056 0.000 0.265 39 G C -0.189 174.595 174.900 -0.194 0.000 1.506 39 G CA 0.319 45.337 45.100 -0.136 0.000 1.016 39 G HN 1.201 nan 8.290 nan 0.000 0.563 40 A N -1.384 121.403 122.820 -0.056 0.000 2.602 40 A HA 0.970 5.324 4.320 0.056 0.000 0.290 40 A C -0.377 177.286 177.584 0.133 0.000 1.114 40 A CA 1.035 53.037 52.037 -0.058 0.000 0.683 40 A CB 1.340 20.168 19.000 -0.285 0.000 1.281 40 A HN 2.212 nan 8.150 nan 0.000 0.416 41 S N -0.245 115.542 115.700 0.146 0.000 2.571 41 S HA 0.691 5.195 4.470 0.056 0.000 0.284 41 S C -1.636 172.912 174.600 -0.087 0.000 1.128 41 S CA -0.358 57.879 58.200 0.061 0.000 0.970 41 S CB 0.728 63.914 63.200 -0.024 0.000 1.039 41 S HN 1.371 nan 8.310 nan 0.000 0.485 42 F N 5.879 125.553 119.950 -0.459 0.000 2.458 42 F HA 0.797 5.357 4.527 0.056 0.000 0.336 42 F C -0.600 174.932 175.800 -0.447 0.000 1.114 42 F CA -0.516 56.965 58.000 -0.864 0.000 0.987 42 F CB 1.279 39.386 39.000 -1.488 0.000 1.130 42 F HN 0.576 nan 8.300 nan 0.000 0.458 43 M N 4.310 123.221 119.600 -1.149 0.000 2.618 43 M HA 0.401 4.915 4.480 0.056 0.000 0.281 43 M C -1.093 174.604 176.300 -1.005 0.000 1.267 43 M CA -0.830 53.999 55.300 -0.785 0.000 0.845 43 M CB 2.681 35.044 32.600 -0.396 0.000 1.732 43 M HN 0.598 nan 8.290 nan 0.000 0.461 44 T N 1.152 115.381 114.554 -0.541 0.000 2.916 44 T HA 0.628 5.011 4.350 0.056 0.000 0.305 44 T C -1.940 172.639 174.700 -0.202 0.000 1.119 44 T CA -0.650 61.243 62.100 -0.345 0.000 1.008 44 T CB 1.844 70.604 68.868 -0.180 0.000 1.129 44 T HN 0.729 nan 8.240 nan 0.000 0.480 45 K N 2.402 122.735 120.400 -0.113 0.000 2.535 45 K HA 0.586 4.939 4.320 0.056 0.000 0.251 45 K C -1.332 175.288 176.600 0.033 0.000 0.942 45 K CA -0.550 55.646 56.287 -0.150 0.000 0.798 45 K CB 1.906 34.110 32.500 -0.494 0.000 1.267 45 K HN 0.599 nan 8.250 nan 0.000 0.434 46 T N 2.550 117.097 114.554 -0.012 0.000 2.767 46 T HA 0.407 4.791 4.350 0.056 0.000 0.284 46 T C -1.007 173.725 174.700 0.053 0.000 0.973 46 T CA -0.527 61.593 62.100 0.034 0.000 0.996 46 T CB 1.240 70.110 68.868 0.003 0.000 0.927 46 T HN 0.256 nan 8.240 nan 0.000 0.456 47 V N 6.395 126.386 119.914 0.128 0.000 2.577 47 V HA 0.379 4.533 4.120 0.056 0.000 0.303 47 V C -2.395 173.747 176.094 0.079 0.000 1.042 47 V CA -2.305 60.082 62.300 0.145 0.000 0.872 47 V CB 2.138 34.165 31.823 0.340 0.000 0.998 47 V HN 0.675 nan 8.190 nan 0.000 0.423 48 P HA 0.193 nan 4.420 nan 0.000 0.271 48 P C -0.819 176.457 177.300 -0.041 0.000 1.220 48 P CA -0.032 63.071 63.100 0.004 0.000 0.768 48 P CB 0.426 32.131 31.700 0.007 0.000 0.848 49 C N 4.117 123.347 119.300 -0.117 0.000 2.522 49 C HA 0.727 5.221 4.460 0.056 0.000 0.344 49 C C 1.036 175.950 174.990 -0.126 0.000 1.104 49 C CA 1.056 59.952 59.018 -0.203 0.000 1.317 49 C CB -0.591 26.805 27.740 -0.573 0.000 1.896 49 C HN 0.953 nan 8.230 nan 0.000 0.443 50 G N 5.589 114.353 108.800 -0.060 0.000 2.561 50 G HA2 -0.271 3.722 3.960 0.056 0.000 0.289 50 G HA3 -0.271 3.722 3.960 0.056 0.000 0.289 50 G C 0.389 175.284 174.900 -0.008 0.000 1.169 50 G CA 0.566 45.652 45.100 -0.022 0.000 0.980 50 G HN 1.017 nan 8.290 nan 0.000 0.550 51 N N 2.998 121.702 118.700 0.007 0.000 2.761 51 N HA 0.304 5.077 4.740 0.056 0.000 0.317 51 N C -0.231 175.295 175.510 0.027 0.000 1.546 51 N CA 0.917 53.975 53.050 0.014 0.000 1.015 51 N CB -0.320 38.176 38.487 0.015 0.000 1.343 51 N HN 0.853 nan 8.380 nan 0.000 0.504 52 E N -0.498 119.722 120.200 0.034 0.000 2.388 52 E HA 0.238 4.621 4.350 0.056 0.000 0.281 52 E C -1.317 175.339 176.600 0.093 0.000 1.046 52 E CA -0.792 55.648 56.400 0.068 0.000 0.825 52 E CB 0.759 30.521 29.700 0.103 0.000 1.243 52 E HN -0.047 nan 8.360 nan 0.000 0.438 53 L N 1.991 123.273 121.223 0.099 0.000 2.312 53 L HA 0.406 4.780 4.340 0.056 0.000 0.281 53 L C -0.158 176.817 176.870 0.175 0.000 1.070 53 L CA -0.645 54.255 54.840 0.099 0.000 0.805 53 L CB 0.835 42.920 42.059 0.043 0.000 1.174 53 L HN 0.532 nan 8.230 nan 0.000 0.434 54 H N 3.450 122.448 119.070 -0.118 0.000 2.673 54 H HA 0.172 4.761 4.556 0.056 0.000 0.293 54 H C -0.543 174.573 175.328 -0.353 0.000 1.065 54 H CA -0.604 55.267 56.048 -0.295 0.000 1.236 54 H CB 1.627 31.139 29.762 -0.418 0.000 1.389 54 H HN 0.398 nan 8.280 nan 0.000 0.481 55 K N 5.127 125.407 120.400 -0.199 0.000 2.250 55 K HA 0.160 4.513 4.320 0.056 0.000 0.280 55 K C -0.886 175.631 176.600 -0.139 0.000 1.098 55 K CA -0.536 55.687 56.287 -0.107 0.000 0.916 55 K CB 0.155 32.637 32.500 -0.030 0.000 1.209 55 K HN 0.307 nan 8.250 nan 0.000 0.461 56 F N 4.843 124.833 119.950 0.066 0.000 2.467 56 F HA 0.160 4.721 4.527 0.057 0.000 0.362 56 F C 0.355 176.144 175.800 -0.018 0.000 1.090 56 F CA -0.549 57.491 58.000 0.067 0.000 1.202 56 F CB 0.622 39.682 39.000 0.099 0.000 1.113 56 F HN 0.228 nan 8.300 nan 0.000 0.541 57 L N 6.195 127.543 121.223 0.207 0.000 2.287 57 L HA 0.419 4.793 4.340 0.056 0.000 0.280 57 L C -0.521 176.345 176.870 -0.007 0.000 1.055 57 L CA -0.305 54.607 54.840 0.119 0.000 0.863 57 L CB 0.186 42.500 42.059 0.425 0.000 1.245 57 L HN 0.510 nan 8.230 nan 0.000 0.432 58 I N 1.664 121.969 120.570 -0.441 0.000 2.304 58 I HA 0.159 4.363 4.170 0.056 0.000 0.291 58 I C -0.672 175.183 176.117 -0.437 0.000 1.018 58 I CA -0.022 61.116 61.300 -0.269 0.000 1.260 58 I CB 0.736 38.618 38.000 -0.196 0.000 1.390 58 I HN 0.503 nan 8.210 nan 0.000 0.475 59 W N 5.638 126.979 121.300 0.068 0.000 2.288 59 W HA 0.235 4.927 4.660 0.055 0.000 0.325 59 W C 0.024 176.491 176.519 -0.088 0.000 1.019 59 W CA -0.560 56.810 57.345 0.042 0.000 1.403 59 W CB 0.770 30.316 29.460 0.143 0.000 1.226 59 W HN 0.386 nan 8.180 nan 0.000 0.391 60 D N 3.429 123.868 120.400 0.065 0.000 2.393 60 D HA 0.109 4.783 4.640 0.056 0.000 0.232 60 D C 0.325 176.579 176.300 -0.077 0.000 1.192 60 D CA -0.083 53.904 54.000 -0.021 0.000 0.882 60 D CB 0.695 41.462 40.800 -0.054 0.000 1.038 60 D HN 0.196 nan 8.370 nan 0.000 0.499 61 T N 0.866 115.342 114.554 -0.129 0.000 2.913 61 T HA 0.621 5.005 4.350 0.056 0.000 0.287 61 T C 0.520 175.118 174.700 -0.170 0.000 1.008 61 T CA -1.035 60.942 62.100 -0.205 0.000 1.067 61 T CB 1.506 70.278 68.868 -0.160 0.000 0.996 61 T HN 0.426 nan 8.240 nan 0.000 0.513 62 A N 1.544 124.207 122.820 -0.262 0.000 2.492 62 A HA 0.545 4.898 4.320 0.056 0.000 0.254 62 A C 1.535 179.088 177.584 -0.052 0.000 1.091 62 A CA -0.205 51.627 52.037 -0.342 0.000 0.768 62 A CB -0.305 18.062 19.000 -1.054 0.000 1.028 62 A HN 1.131 nan 8.150 nan 0.000 0.498 63 G N 1.444 110.270 108.800 0.043 0.000 2.464 63 G HA2 0.012 4.005 3.960 0.056 0.000 0.217 63 G HA3 0.012 4.005 3.960 0.056 0.000 0.217 63 G C 0.727 175.826 174.900 0.332 0.000 1.138 63 G CA 0.117 45.346 45.100 0.215 0.000 0.793 63 G HN 0.810 nan 8.290 nan 0.000 0.539 64 Q N 0.289 120.264 119.800 0.292 0.000 2.333 64 Q HA 0.149 4.522 4.340 0.056 0.000 0.299 64 Q C 1.475 177.496 176.000 0.035 0.000 1.067 64 Q CA 0.236 56.200 55.803 0.269 0.000 0.943 64 Q CB 0.871 29.819 28.738 0.350 0.000 1.233 64 Q HN 0.274 nan 8.270 nan 0.000 0.401 65 E N 3.178 123.288 120.200 -0.150 0.000 2.136 65 E HA -0.301 4.083 4.350 0.056 0.000 0.202 65 E C 1.637 177.918 176.600 -0.532 0.000 1.019 65 E CA 2.283 58.400 56.400 -0.471 0.000 0.819 65 E CB -0.170 29.481 29.700 -0.081 0.000 0.739 65 E HN 0.744 nan 8.360 nan 0.000 0.458 66 R N -1.242 119.022 120.500 -0.393 0.000 2.241 66 R HA -0.046 4.327 4.340 0.056 0.000 0.224 66 R C 1.946 177.931 176.300 -0.524 0.000 1.101 66 R CA 1.799 57.612 56.100 -0.478 0.000 0.995 66 R CB -0.600 29.343 30.300 -0.595 0.000 0.870 66 R HN 0.464 nan 8.270 nan 0.000 0.463 67 F N 0.167 120.038 119.950 -0.132 0.000 2.746 67 F HA 0.204 4.763 4.527 0.053 0.000 0.297 67 F C 1.837 177.717 175.800 0.133 0.000 1.113 67 F CA -0.166 57.839 58.000 0.008 0.000 1.367 67 F CB -0.027 39.001 39.000 0.047 0.000 1.111 67 F HN -0.039 nan 8.300 nan 0.000 0.590 68 H N 0.028 119.282 119.070 0.308 0.000 2.390 68 H HA -0.155 4.433 4.556 0.053 0.000 0.298 68 H C 2.373 177.819 175.328 0.197 0.000 1.106 68 H CA 1.419 57.642 56.048 0.292 0.000 1.297 68 H CB -1.030 28.803 29.762 0.118 0.000 1.375 68 H HN 0.268 nan 8.280 nan 0.000 0.509 69 S N 0.355 116.185 115.700 0.217 0.000 2.537 69 S HA -0.021 4.482 4.470 0.056 0.000 0.240 69 S C 1.789 176.456 174.600 0.111 0.000 0.981 69 S CA 0.633 58.902 58.200 0.116 0.000 0.948 69 S CB -0.442 62.787 63.200 0.047 0.000 0.759 69 S HN 0.356 nan 8.310 nan 0.000 0.531 70 L N -0.307 121.031 121.223 0.190 0.000 2.731 70 L HA 0.455 4.829 4.340 0.056 0.000 0.240 70 L C 2.601 179.582 176.870 0.185 0.000 1.120 70 L CA 0.427 55.369 54.840 0.169 0.000 0.913 70 L CB -0.399 41.824 42.059 0.273 0.000 1.213 70 L HN 0.322 nan 8.230 nan 0.000 0.515 71 A N 1.926 124.905 122.820 0.265 0.000 1.883 71 A HA -0.080 4.273 4.320 0.056 0.000 0.217 71 A C -0.060 177.394 177.584 -0.217 0.000 1.186 71 A CA 1.608 53.818 52.037 0.289 0.000 0.624 71 A CB -1.661 17.726 19.000 0.644 0.000 0.822 71 A HN 0.254 nan 8.150 nan 0.000 0.444 72 P HA -0.213 nan 4.420 nan 0.000 0.219 72 P C 1.702 178.589 177.300 -0.689 0.000 1.146 72 P CA 1.608 64.047 63.100 -1.102 0.000 0.808 72 P CB -0.298 31.153 31.700 -0.415 0.000 0.779 73 M N -1.381 117.946 119.600 -0.455 0.000 2.149 73 M HA -0.212 4.301 4.480 0.056 0.000 0.261 73 M C 1.686 177.637 176.300 -0.582 0.000 1.064 73 M CA 2.014 57.005 55.300 -0.514 0.000 1.102 73 M CB -0.457 31.755 32.600 -0.647 0.000 1.369 73 M HN -0.144 nan 8.290 nan 0.000 0.408 74 Y N -1.173 118.953 120.300 -0.290 0.000 2.436 74 Y HA -0.087 4.497 4.550 0.056 0.000 0.288 74 Y C 2.070 177.957 175.900 -0.022 0.000 1.112 74 Y CA 1.042 59.010 58.100 -0.219 0.000 1.220 74 Y CB -0.480 37.886 38.460 -0.157 0.000 1.073 74 Y HN 0.464 nan 8.280 nan 0.000 0.552 75 Y N -0.106 120.303 120.300 0.183 0.000 2.475 75 Y HA 0.258 4.842 4.550 0.056 0.000 0.289 75 Y C 0.846 176.819 175.900 0.122 0.000 1.121 75 Y CA -0.936 57.259 58.100 0.158 0.000 1.257 75 Y CB -0.671 37.885 38.460 0.160 0.000 1.026 75 Y HN -0.236 nan 8.280 nan 0.000 0.555 76 R N 0.980 121.584 120.500 0.173 0.000 2.438 76 R HA 0.385 4.759 4.340 0.056 0.000 0.287 76 R C 1.086 177.455 176.300 0.115 0.000 1.077 76 R CA 0.974 57.176 56.100 0.170 0.000 1.034 76 R CB 0.148 30.482 30.300 0.056 0.000 0.993 76 R HN 0.708 nan 8.270 nan 0.000 0.459 77 G N 1.907 110.783 108.800 0.126 0.000 2.159 77 G HA2 -0.260 3.734 3.960 0.056 0.000 0.256 77 G HA3 -0.260 3.734 3.960 0.056 0.000 0.256 77 G C -0.257 174.729 174.900 0.143 0.000 0.977 77 G CA 0.227 45.391 45.100 0.107 0.000 0.652 77 G HN 0.575 nan 8.290 nan 0.000 0.531 78 S N 0.160 115.968 115.700 0.180 0.000 2.499 78 S HA 0.644 5.147 4.470 0.056 0.000 0.279 78 S C 1.482 176.178 174.600 0.159 0.000 1.219 78 S CA 0.402 58.722 58.200 0.201 0.000 1.062 78 S CB 1.595 64.943 63.200 0.246 0.000 0.978 78 S HN 1.206 nan 8.310 nan 0.000 0.489 79 A N 2.807 125.719 122.820 0.153 0.000 1.968 79 A HA 0.488 4.842 4.320 0.056 0.000 0.217 79 A C 0.947 178.606 177.584 0.125 0.000 1.169 79 A CA 1.113 53.222 52.037 0.120 0.000 0.638 79 A CB -0.162 18.901 19.000 0.105 0.000 0.812 79 A HN 0.964 nan 8.150 nan 0.000 0.446 80 A N -2.225 120.687 122.820 0.153 0.000 2.594 80 A HA 0.755 5.108 4.320 0.056 0.000 0.291 80 A C -0.727 176.928 177.584 0.117 0.000 1.105 80 A CA 0.006 52.117 52.037 0.125 0.000 0.694 80 A CB 0.856 19.939 19.000 0.138 0.000 1.291 80 A HN 1.529 nan 8.150 nan 0.000 0.410 81 A N 0.407 123.264 122.820 0.061 0.000 2.375 81 A HA 0.638 4.992 4.320 0.056 0.000 0.295 81 A C -1.123 176.443 177.584 -0.031 0.000 1.066 81 A CA -0.391 51.666 52.037 0.034 0.000 0.722 81 A CB 1.176 20.192 19.000 0.027 0.000 1.206 81 A HN 1.339 nan 8.150 nan 0.000 0.435 82 V N 4.018 123.890 119.914 -0.070 0.000 2.364 82 V HA 0.343 4.496 4.120 0.056 0.000 0.272 82 V C -0.262 175.767 176.094 -0.108 0.000 1.036 82 V CA 0.026 62.246 62.300 -0.133 0.000 0.880 82 V CB 0.713 32.396 31.823 -0.234 0.000 0.991 82 V HN 0.673 nan 8.190 nan 0.000 0.460 83 I N 5.742 126.273 120.570 -0.064 0.000 2.339 83 I HA 0.500 4.704 4.170 0.056 0.000 0.290 83 I C -0.421 175.716 176.117 0.032 0.000 0.994 83 I CA -0.647 60.630 61.300 -0.039 0.000 1.191 83 I CB 1.682 39.700 38.000 0.030 0.000 1.343 83 I HN 0.246 nan 8.210 nan 0.000 0.458 84 V N 6.747 126.665 119.914 0.006 0.000 2.459 84 V HA 0.464 4.618 4.120 0.056 0.000 0.295 84 V C -0.505 175.673 176.094 0.140 0.000 1.029 84 V CA -0.692 61.624 62.300 0.026 0.000 0.874 84 V CB 1.232 33.020 31.823 -0.059 0.000 0.985 84 V HN 0.662 nan 8.190 nan 0.000 0.438 85 Y N 0.879 121.202 120.300 0.038 0.000 2.675 85 Y HA 0.850 5.431 4.550 0.051 0.000 0.328 85 Y C -0.596 175.315 175.900 0.018 0.000 1.092 85 Y CA -1.439 56.696 58.100 0.059 0.000 1.190 85 Y CB 1.392 39.940 38.460 0.147 0.000 1.350 85 Y HN 0.506 nan 8.280 nan 0.000 0.525 86 D N 1.518 121.937 120.400 0.031 0.000 2.414 86 D HA 0.157 4.831 4.640 0.056 0.000 0.232 86 D C 0.696 176.988 176.300 -0.013 0.000 1.070 86 D CA -0.726 53.233 54.000 -0.069 0.000 0.839 86 D CB 1.129 41.933 40.800 0.007 0.000 1.079 86 D HN 0.790 nan 8.370 nan 0.000 0.521 87 I N 1.632 122.113 120.570 -0.148 0.000 2.953 87 I HA -0.126 4.077 4.170 0.056 0.000 0.271 87 I C 1.263 177.374 176.117 -0.009 0.000 1.286 87 I CA 1.558 62.836 61.300 -0.037 0.000 1.449 87 I CB -0.387 37.553 38.000 -0.101 0.000 1.086 87 I HN 0.333 nan 8.210 nan 0.000 0.483 88 T N -2.248 112.299 114.554 -0.012 0.000 3.040 88 T HA 0.274 4.658 4.350 0.056 0.000 0.250 88 T C 0.541 175.244 174.700 0.005 0.000 1.058 88 T CA -0.311 61.784 62.100 -0.008 0.000 0.988 88 T CB -0.062 68.800 68.868 -0.009 0.000 0.993 88 T HN 0.412 nan 8.240 nan 0.000 0.519 89 K N 2.061 122.471 120.400 0.017 0.000 2.604 89 K HA 0.263 4.617 4.320 0.056 0.000 0.247 89 K C 1.018 177.613 176.600 -0.009 0.000 0.956 89 K CA -0.475 55.822 56.287 0.015 0.000 0.896 89 K CB 1.793 34.312 32.500 0.032 0.000 1.131 89 K HN 0.262 nan 8.250 nan 0.000 0.440 90 Q N 1.107 120.870 119.800 -0.061 0.000 2.181 90 Q HA -0.222 4.152 4.340 0.056 0.000 0.205 90 Q C 0.231 175.963 176.000 -0.448 0.000 0.980 90 Q CA 1.618 57.293 55.803 -0.213 0.000 0.862 90 Q CB -0.107 28.542 28.738 -0.148 0.000 0.905 90 Q HN 0.446 nan 8.270 nan 0.000 0.429 91 D N 1.941 122.233 120.400 -0.181 0.000 2.149 91 D HA -0.196 4.477 4.640 0.056 0.000 0.194 91 D C 2.215 178.470 176.300 -0.074 0.000 1.001 91 D CA 2.180 56.142 54.000 -0.063 0.000 0.849 91 D CB -0.361 40.480 40.800 0.068 0.000 0.939 91 D HN 0.528 nan 8.370 nan 0.000 0.449 92 S N -0.573 115.124 115.700 -0.004 0.000 2.442 92 S HA -0.167 4.337 4.470 0.056 0.000 0.236 92 S C 1.842 176.505 174.600 0.105 0.000 1.007 92 S CA 0.361 58.618 58.200 0.096 0.000 0.965 92 S CB -0.536 62.756 63.200 0.153 0.000 0.773 92 S HN 0.232 nan 8.310 nan 0.000 0.504 93 F N 1.503 121.277 119.950 -0.293 0.000 2.416 93 F HA 0.223 4.776 4.527 0.044 0.000 0.296 93 F C 1.432 176.989 175.800 -0.405 0.000 1.099 93 F CA -0.213 57.491 58.000 -0.493 0.000 1.427 93 F CB -0.233 38.351 39.000 -0.694 0.000 1.079 93 F HN 0.128 nan 8.300 nan 0.000 0.536 94 Y N -0.713 119.488 120.300 -0.165 0.000 2.365 94 Y HA -0.001 4.560 4.550 0.018 0.000 0.293 94 Y C 2.565 178.359 175.900 -0.178 0.000 1.119 94 Y CA 1.028 58.980 58.100 -0.247 0.000 1.203 94 Y CB -1.687 36.697 38.460 -0.127 0.000 1.026 94 Y HN -0.124 nan 8.280 nan 0.000 0.549 95 T N 1.027 115.608 114.554 0.044 0.000 2.833 95 T HA -0.178 4.205 4.350 0.056 0.000 0.269 95 T C 2.053 176.835 174.700 0.137 0.000 1.054 95 T CA 1.257 63.400 62.100 0.071 0.000 1.135 95 T CB -0.593 68.370 68.868 0.159 0.000 0.869 95 T HN 0.257 nan 8.240 nan 0.000 0.466 96 L N 0.927 122.188 121.223 0.063 0.000 2.079 96 L HA -0.097 4.277 4.340 0.056 0.000 0.210 96 L C 2.247 179.126 176.870 0.016 0.000 1.081 96 L CA 1.765 56.648 54.840 0.072 0.000 0.752 96 L CB -0.273 41.726 42.059 -0.099 0.000 0.896 96 L HN 0.109 nan 8.230 nan 0.000 0.433 97 K N -0.282 120.012 120.400 -0.177 0.000 2.097 97 K HA -0.132 4.222 4.320 0.056 0.000 0.205 97 K C 2.331 178.927 176.600 -0.007 0.000 1.050 97 K CA 1.516 57.741 56.287 -0.102 0.000 0.938 97 K CB -0.313 32.029 32.500 -0.263 0.000 0.718 97 K HN 0.390 nan 8.250 nan 0.000 0.442 98 K N 0.616 120.980 120.400 -0.060 0.000 2.211 98 K HA -0.138 4.215 4.320 0.056 0.000 0.203 98 K C 1.580 178.082 176.600 -0.163 0.000 1.050 98 K CA 1.275 57.478 56.287 -0.140 0.000 0.945 98 K CB -1.105 31.253 32.500 -0.237 0.000 0.732 98 K HN 0.334 nan 8.250 nan 0.000 0.451 99 W N -0.191 121.076 121.300 -0.055 0.000 2.453 99 W HA -0.029 4.662 4.660 0.052 0.000 0.289 99 W C 2.094 178.576 176.519 -0.061 0.000 1.215 99 W CA 0.546 57.857 57.345 -0.057 0.000 1.297 99 W CB -0.028 29.412 29.460 -0.032 0.000 1.113 99 W HN 0.039 nan 8.180 nan 0.000 0.551 100 V N 1.003 121.041 119.914 0.206 0.000 2.332 100 V HA -0.348 3.805 4.120 0.056 0.000 0.248 100 V C 2.122 178.253 176.094 0.061 0.000 1.055 100 V CA 1.972 64.346 62.300 0.122 0.000 1.038 100 V CB -0.777 31.142 31.823 0.160 0.000 0.651 100 V HN 0.162 nan 8.190 nan 0.000 0.450 101 K N -0.102 120.327 120.400 0.047 0.000 1.991 101 K HA -0.267 4.087 4.320 0.056 0.000 0.212 101 K C 2.252 178.871 176.600 0.031 0.000 1.049 101 K CA 2.020 58.320 56.287 0.022 0.000 0.932 101 K CB -0.331 32.168 32.500 -0.002 0.000 0.717 101 K HN 0.528 nan 8.250 nan 0.000 0.441 102 E N 0.791 120.995 120.200 0.006 0.000 2.171 102 E HA -0.234 4.150 4.350 0.056 0.000 0.197 102 E C 1.959 178.569 176.600 0.017 0.000 0.997 102 E CA 0.893 57.307 56.400 0.025 0.000 0.810 102 E CB 0.048 29.695 29.700 -0.087 0.000 0.738 102 E HN 0.091 nan 8.360 nan 0.000 0.467 103 L N 1.087 122.270 121.223 -0.066 0.000 2.109 103 L HA -0.084 4.290 4.340 0.056 0.000 0.207 103 L C 1.916 178.752 176.870 -0.056 0.000 1.086 103 L CA 1.713 56.443 54.840 -0.183 0.000 0.760 103 L CB -0.110 41.869 42.059 -0.133 0.000 0.910 103 L HN -0.040 nan 8.230 nan 0.000 0.437 104 K N -0.756 119.641 120.400 -0.005 0.000 2.365 104 K HA -0.035 4.319 4.320 0.056 0.000 0.199 104 K C 1.851 178.460 176.600 0.016 0.000 1.045 104 K CA 0.988 57.278 56.287 0.004 0.000 0.962 104 K CB 0.047 32.546 32.500 -0.002 0.000 0.759 104 K HN 0.514 nan 8.250 nan 0.000 0.469 105 E N 0.230 120.466 120.200 0.060 0.000 2.251 105 E HA -0.022 4.361 4.350 0.056 0.000 0.194 105 E C 0.930 177.462 176.600 -0.113 0.000 0.964 105 E CA 0.584 56.990 56.400 0.010 0.000 0.868 105 E CB -0.193 29.563 29.700 0.093 0.000 0.828 105 E HN 0.457 nan 8.360 nan 0.000 0.481 106 H N -1.615 117.496 119.070 0.069 0.000 3.058 106 H HA 0.481 5.071 4.556 0.057 0.000 0.266 106 H C 0.776 176.263 175.328 0.266 0.000 1.135 106 H CA 0.009 56.166 56.048 0.181 0.000 1.174 106 H CB 1.522 31.465 29.762 0.303 0.000 1.581 106 H HN 0.430 nan 8.280 nan 0.000 0.553 107 G N 0.641 109.573 108.800 0.220 0.000 2.511 107 G HA2 0.427 4.421 3.960 0.056 0.000 0.318 107 G HA3 0.427 4.421 3.960 0.056 0.000 0.318 107 G C -2.406 172.569 174.900 0.125 0.000 1.210 107 G CA -1.979 43.248 45.100 0.212 0.000 0.969 107 G HN -0.151 nan 8.290 nan 0.000 0.484 108 P HA 0.098 nan 4.420 nan 0.000 0.260 108 P C 1.117 178.451 177.300 0.056 0.000 1.147 108 P CA 1.094 64.246 63.100 0.086 0.000 0.758 108 P CB 0.166 31.921 31.700 0.093 0.000 0.744 109 E N 2.284 122.509 120.200 0.041 0.000 2.114 109 E HA -0.236 4.147 4.350 0.056 0.000 0.199 109 E C 1.298 177.912 176.600 0.024 0.000 1.008 109 E CA 1.986 58.401 56.400 0.025 0.000 0.810 109 E CB -1.371 28.341 29.700 0.019 0.000 0.739 109 E HN 0.739 nan 8.360 nan 0.000 0.456 110 N N -0.106 118.613 118.700 0.030 0.000 3.044 110 N HA 0.570 5.344 4.740 0.056 0.000 0.254 110 N C -0.618 174.916 175.510 0.040 0.000 1.253 110 N CA -0.037 53.031 53.050 0.029 0.000 0.944 110 N CB 0.273 38.776 38.487 0.027 0.000 1.217 110 N HN 0.544 nan 8.380 nan 0.000 0.498 111 I N 1.102 121.696 120.570 0.039 0.000 2.377 111 I HA 0.471 4.675 4.170 0.056 0.000 0.293 111 I C -0.234 175.907 176.117 0.039 0.000 0.987 111 I CA -0.802 60.527 61.300 0.050 0.000 1.185 111 I CB 1.848 39.882 38.000 0.056 0.000 1.341 111 I HN 0.201 nan 8.210 nan 0.000 0.455 112 V N 8.203 128.148 119.914 0.050 0.000 2.508 112 V HA 0.187 4.341 4.120 0.056 0.000 0.281 112 V C 0.423 176.532 176.094 0.024 0.000 1.041 112 V CA -0.127 62.198 62.300 0.041 0.000 1.016 112 V CB 0.828 32.687 31.823 0.061 0.000 0.984 112 V HN 0.603 nan 8.190 nan 0.000 0.478 113 M N 4.851 124.455 119.600 0.007 0.000 2.129 113 M HA 0.647 5.161 4.480 0.056 0.000 0.348 113 M C -0.135 176.156 176.300 -0.015 0.000 1.116 113 M CA -0.163 55.135 55.300 -0.004 0.000 1.022 113 M CB 1.452 34.045 32.600 -0.010 0.000 1.599 113 M HN 0.701 nan 8.290 nan 0.000 0.449 114 A N 5.391 128.191 122.820 -0.032 0.000 2.359 114 A HA 0.840 5.193 4.320 0.056 0.000 0.303 114 A C -0.756 176.809 177.584 -0.032 0.000 1.066 114 A CA -0.675 51.327 52.037 -0.058 0.000 0.730 114 A CB 1.223 20.136 19.000 -0.144 0.000 1.211 114 A HN 0.862 nan 8.150 nan 0.000 0.439 115 I N 1.908 122.492 120.570 0.024 0.000 2.377 115 I HA 0.578 4.782 4.170 0.056 0.000 0.293 115 I C 0.487 176.642 176.117 0.064 0.000 0.987 115 I CA -0.473 60.894 61.300 0.111 0.000 1.185 115 I CB 2.006 40.157 38.000 0.252 0.000 1.341 115 I HN 0.703 nan 8.210 nan 0.000 0.455 116 A N 4.277 127.112 122.820 0.026 0.000 2.304 116 A HA 0.674 5.028 4.320 0.056 0.000 0.314 116 A C 0.256 177.679 177.584 -0.268 0.000 1.187 116 A CA -0.550 51.426 52.037 -0.101 0.000 0.810 116 A CB 0.956 19.857 19.000 -0.166 0.000 1.183 116 A HN 0.889 nan 8.150 nan 0.000 0.487 117 G N 2.489 111.049 108.800 -0.401 0.000 2.977 117 G HA2 0.344 4.338 3.960 0.056 0.000 0.306 117 G HA3 0.344 4.338 3.960 0.056 0.000 0.306 117 G C 0.072 174.615 174.900 -0.594 0.000 0.885 117 G CA -0.351 44.136 45.100 -1.023 0.000 1.649 117 G HN 0.704 nan 8.290 nan 0.000 0.514 118 N N 1.183 119.571 118.700 -0.520 0.000 2.399 118 N HA 0.123 4.897 4.740 0.056 0.000 0.250 118 N C 0.871 176.249 175.510 -0.220 0.000 1.272 118 N CA 0.014 52.898 53.050 -0.277 0.000 0.928 118 N CB 0.294 38.668 38.487 -0.189 0.000 1.158 118 N HN 0.494 nan 8.380 nan 0.000 0.463 119 K N -0.392 119.923 120.400 -0.142 0.000 3.192 119 K HA -0.189 4.164 4.320 0.056 0.000 0.278 119 K C 0.900 177.436 176.600 -0.107 0.000 1.164 119 K CA 0.753 56.978 56.287 -0.104 0.000 0.816 119 K CB -2.611 29.846 32.500 -0.071 0.000 1.256 119 K HN 0.716 nan 8.250 nan 0.000 0.497 120 C N -0.532 118.695 119.300 -0.122 0.000 2.449 120 C HA -0.063 4.431 4.460 0.056 0.000 0.283 120 C C 2.033 176.973 174.990 -0.084 0.000 1.453 120 C CA 0.776 59.732 59.018 -0.104 0.000 1.779 120 C CB -0.555 27.123 27.740 -0.104 0.000 1.779 120 C HN 0.594 nan 8.230 nan 0.000 0.546 121 D N 1.419 121.765 120.400 -0.090 0.000 2.312 121 D HA -0.087 4.587 4.640 0.056 0.000 0.211 121 D C 1.192 177.457 176.300 -0.059 0.000 0.964 121 D CA 0.613 54.565 54.000 -0.081 0.000 0.877 121 D CB -0.379 40.357 40.800 -0.107 0.000 0.924 121 D HN 0.588 nan 8.370 nan 0.000 0.515 122 L N 2.110 123.302 121.223 -0.052 0.000 3.001 122 L HA 0.119 4.493 4.340 0.056 0.000 0.234 122 L C 1.868 178.718 176.870 -0.034 0.000 1.321 122 L CA -0.314 54.506 54.840 -0.033 0.000 1.138 122 L CB 0.114 42.160 42.059 -0.021 0.000 1.503 122 L HN -0.010 nan 8.230 nan 0.000 0.487 123 S N -1.013 114.664 115.700 -0.038 0.000 2.423 123 S HA -0.183 4.321 4.470 0.056 0.000 0.231 123 S C 1.524 176.108 174.600 -0.026 0.000 1.014 123 S CA 1.003 59.182 58.200 -0.036 0.000 0.965 123 S CB -0.213 62.964 63.200 -0.038 0.000 0.785 123 S HN 0.659 nan 8.310 nan 0.000 0.495 124 D N 2.553 122.940 120.400 -0.022 0.000 2.392 124 D HA -0.104 4.569 4.640 0.056 0.000 0.228 124 D C 1.375 177.668 176.300 -0.012 0.000 1.003 124 D CA 0.713 54.704 54.000 -0.015 0.000 0.917 124 D CB -0.593 40.199 40.800 -0.013 0.000 0.890 124 D HN 0.821 nan 8.370 nan 0.000 0.532 125 I N -3.492 117.070 120.570 -0.013 0.000 3.817 125 I HA 0.308 4.512 4.170 0.056 0.000 0.325 125 I C 0.424 176.533 176.117 -0.013 0.000 1.550 125 I CA -1.028 60.267 61.300 -0.008 0.000 1.100 125 I CB 0.032 38.031 38.000 -0.002 0.000 1.216 125 I HN -0.285 nan 8.210 nan 0.000 0.481 126 R N 2.536 123.023 120.500 -0.021 0.000 2.566 126 R HA -0.048 4.325 4.340 0.056 0.000 0.273 126 R C 0.175 176.460 176.300 -0.025 0.000 0.981 126 R CA 1.091 57.174 56.100 -0.027 0.000 1.091 126 R CB 0.531 30.811 30.300 -0.033 0.000 0.924 126 R HN 0.503 nan 8.270 nan 0.000 0.411 127 E N 2.265 122.447 120.200 -0.030 0.000 2.541 127 E HA 0.098 4.482 4.350 0.056 0.000 0.219 127 E C -0.814 175.744 176.600 -0.071 0.000 0.922 127 E CA -0.039 56.341 56.400 -0.034 0.000 1.095 127 E CB 1.307 30.994 29.700 -0.021 0.000 1.112 127 E HN 0.309 nan 8.360 nan 0.000 0.516 128 V N 3.693 123.547 119.914 -0.100 0.000 2.325 128 V HA 0.275 4.429 4.120 0.056 0.000 0.280 128 V C -2.488 173.500 176.094 -0.177 0.000 1.016 128 V CA -1.967 60.202 62.300 -0.219 0.000 0.818 128 V CB 1.013 32.624 31.823 -0.354 0.000 1.019 128 V HN -0.010 nan 8.190 nan 0.000 0.434 129 P HA 0.072 nan 4.420 nan 0.000 0.268 129 P C 0.793 178.025 177.300 -0.114 0.000 1.205 129 P CA -0.264 62.776 63.100 -0.100 0.000 0.771 129 P CB 0.874 32.532 31.700 -0.069 0.000 0.858 130 L N 4.090 125.276 121.223 -0.062 0.000 2.042 130 L HA -0.198 4.175 4.340 0.056 0.000 0.210 130 L C 2.395 179.250 176.870 -0.024 0.000 1.076 130 L CA 2.095 56.914 54.840 -0.035 0.000 0.749 130 L CB -1.095 40.954 42.059 -0.017 0.000 0.893 130 L HN 0.157 nan 8.230 nan 0.000 0.432 131 K N -0.573 119.816 120.400 -0.019 0.000 2.103 131 K HA -0.199 4.155 4.320 0.056 0.000 0.207 131 K C 1.832 178.442 176.600 0.016 0.000 1.048 131 K CA 1.830 58.118 56.287 0.003 0.000 0.930 131 K CB -0.808 31.694 32.500 0.003 0.000 0.716 131 K HN 0.643 nan 8.250 nan 0.000 0.444 132 D N -0.556 119.833 120.400 -0.018 0.000 2.144 132 D HA 0.051 4.725 4.640 0.056 0.000 0.200 132 D C 1.831 178.177 176.300 0.076 0.000 0.978 132 D CA 1.448 55.457 54.000 0.015 0.000 0.833 132 D CB -0.280 40.485 40.800 -0.058 0.000 0.961 132 D HN 0.458 nan 8.370 nan 0.000 0.470 133 A N 0.364 123.150 122.820 -0.056 0.000 1.970 133 A HA -0.087 4.266 4.320 0.056 0.000 0.216 133 A C 1.992 179.694 177.584 0.196 0.000 1.170 133 A CA 0.882 52.962 52.037 0.072 0.000 0.645 133 A CB -0.170 18.783 19.000 -0.079 0.000 0.816 133 A HN 0.049 nan 8.150 nan 0.000 0.447 134 K N -0.117 120.350 120.400 0.110 0.000 2.057 134 K HA -0.160 4.194 4.320 0.056 0.000 0.207 134 K C 1.944 178.607 176.600 0.105 0.000 1.049 134 K CA 1.706 58.050 56.287 0.095 0.000 0.931 134 K CB -0.146 32.386 32.500 0.054 0.000 0.714 134 K HN 0.612 nan 8.250 nan 0.000 0.440 135 E N -0.305 119.967 120.200 0.120 0.000 2.047 135 E HA -0.218 4.166 4.350 0.056 0.000 0.191 135 E C 1.873 178.557 176.600 0.141 0.000 0.987 135 E CA 1.150 57.617 56.400 0.112 0.000 0.799 135 E CB -0.181 29.585 29.700 0.111 0.000 0.752 135 E HN 0.289 nan 8.360 nan 0.000 0.449 136 Y N 1.320 121.677 120.300 0.095 0.000 2.165 136 Y HA -0.269 4.320 4.550 0.065 0.000 0.286 136 Y C 2.192 178.123 175.900 0.051 0.000 1.155 136 Y CA 1.515 59.663 58.100 0.079 0.000 1.164 136 Y CB -0.409 38.130 38.460 0.132 0.000 0.978 136 Y HN 0.006 nan 8.280 nan 0.000 0.513 137 A N -0.138 122.735 122.820 0.089 0.000 1.902 137 A HA -0.227 4.126 4.320 0.056 0.000 0.217 137 A C 2.239 179.783 177.584 -0.066 0.000 1.181 137 A CA 1.859 53.893 52.037 -0.005 0.000 0.623 137 A CB -0.833 18.219 19.000 0.087 0.000 0.818 137 A HN 0.635 nan 8.150 nan 0.000 0.443 138 E N 0.140 120.324 120.200 -0.026 0.000 2.106 138 E HA -0.137 4.247 4.350 0.056 0.000 0.192 138 E C 1.903 178.463 176.600 -0.067 0.000 0.984 138 E CA 1.187 57.569 56.400 -0.031 0.000 0.806 138 E CB -0.091 29.608 29.700 -0.001 0.000 0.750 138 E HN 0.692 nan 8.360 nan 0.000 0.458 139 S N 0.213 115.855 115.700 -0.098 0.000 2.660 139 S HA -0.030 4.474 4.470 0.056 0.000 0.223 139 S C 1.399 175.880 174.600 -0.199 0.000 0.963 139 S CA 0.395 58.523 58.200 -0.120 0.000 0.932 139 S CB -0.517 62.629 63.200 -0.090 0.000 0.775 139 S HN 0.478 nan 8.310 nan 0.000 0.531 140 I N -4.650 115.780 120.570 -0.233 0.000 4.219 140 I HA 0.543 4.747 4.170 0.056 0.000 0.329 140 I C 0.824 176.861 176.117 -0.134 0.000 1.427 140 I CA -0.281 60.881 61.300 -0.230 0.000 1.151 140 I CB 0.046 37.812 38.000 -0.390 0.000 1.369 140 I HN 0.144 nan 8.210 nan 0.000 0.521 141 G N 2.118 110.859 108.800 -0.097 0.000 2.323 141 G HA2 -0.053 3.940 3.960 0.056 0.000 0.292 141 G HA3 -0.053 3.940 3.960 0.056 0.000 0.292 141 G C 0.096 174.969 174.900 -0.045 0.000 1.040 141 G CA 0.336 45.403 45.100 -0.055 0.000 0.942 141 G HN 1.061 nan 8.290 nan 0.000 0.506 142 A N -0.691 122.098 122.820 -0.052 0.000 2.384 142 A HA 0.924 5.278 4.320 0.056 0.000 0.312 142 A C 0.348 177.927 177.584 -0.008 0.000 1.113 142 A CA -0.506 51.514 52.037 -0.028 0.000 0.779 142 A CB 1.236 20.219 19.000 -0.029 0.000 1.307 142 A HN 1.576 nan 8.150 nan 0.000 0.436 143 I N -1.368 119.200 120.570 -0.002 0.000 2.677 143 I HA 0.815 5.019 4.170 0.056 0.000 0.305 143 I C -0.802 175.329 176.117 0.023 0.000 0.988 143 I CA -0.859 60.443 61.300 0.003 0.000 1.260 143 I CB 1.511 39.502 38.000 -0.014 0.000 1.410 143 I HN 0.229 nan 8.210 nan 0.000 0.523 144 V N 4.471 124.405 119.914 0.033 0.000 2.686 144 V HA 0.592 4.746 4.120 0.056 0.000 0.306 144 V C -0.437 175.671 176.094 0.023 0.000 1.065 144 V CA -0.491 61.846 62.300 0.062 0.000 0.894 144 V CB 2.107 34.002 31.823 0.120 0.000 1.004 144 V HN 0.735 nan 8.190 nan 0.000 0.424 145 V N 1.304 121.217 119.914 -0.001 0.000 2.841 145 V HA 0.665 4.818 4.120 0.056 0.000 0.310 145 V C -0.539 175.523 176.094 -0.054 0.000 1.090 145 V CA -0.840 61.440 62.300 -0.034 0.000 0.930 145 V CB 2.038 33.821 31.823 -0.066 0.000 1.014 145 V HN 0.823 nan 8.190 nan 0.000 0.425 146 E N 2.597 122.761 120.200 -0.060 0.000 2.259 146 E HA 0.559 4.943 4.350 0.056 0.000 0.281 146 E C -0.076 176.457 176.600 -0.111 0.000 1.027 146 E CA -0.172 56.166 56.400 -0.103 0.000 0.838 146 E CB 1.772 31.423 29.700 -0.082 0.000 1.066 146 E HN 1.003 nan 8.360 nan 0.000 0.401 147 T N -0.745 113.723 114.554 -0.143 0.000 2.907 147 T HA 0.541 4.925 4.350 0.056 0.000 0.290 147 T C -0.320 174.307 174.700 -0.123 0.000 1.066 147 T CA -0.954 61.074 62.100 -0.120 0.000 1.012 147 T CB 1.845 70.640 68.868 -0.122 0.000 1.184 147 T HN 0.218 nan 8.240 nan 0.000 0.522 148 S N -0.446 115.188 115.700 -0.109 0.000 2.775 148 S HA 0.573 5.077 4.470 0.056 0.000 0.277 148 S C 1.059 175.577 174.600 -0.137 0.000 1.156 148 S CA -0.170 57.951 58.200 -0.133 0.000 1.081 148 S CB 0.511 63.621 63.200 -0.150 0.000 1.054 148 S HN 1.130 nan 8.310 nan 0.000 0.482 149 A N 4.985 127.740 122.820 -0.109 0.000 1.972 149 A HA -0.044 4.309 4.320 0.056 0.000 0.219 149 A C 2.041 179.463 177.584 -0.270 0.000 1.169 149 A CA 1.644 53.649 52.037 -0.054 0.000 0.635 149 A CB -0.459 18.606 19.000 0.107 0.000 0.810 149 A HN 0.808 nan 8.150 nan 0.000 0.446 150 K N -0.491 119.503 120.400 -0.676 0.000 2.002 150 K HA -0.165 4.188 4.320 0.056 0.000 0.209 150 K C 0.722 176.956 176.600 -0.611 0.000 1.048 150 K CA 1.727 57.211 56.287 -1.340 0.000 0.930 150 K CB -0.141 31.660 32.500 -1.165 0.000 0.714 150 K HN 0.416 nan 8.250 nan 0.000 0.438 151 N N -0.173 118.316 118.700 -0.351 0.000 2.270 151 N HA 0.131 4.904 4.740 0.056 0.000 0.198 151 N C -0.721 174.713 175.510 -0.126 0.000 1.117 151 N CA 0.749 53.678 53.050 -0.200 0.000 0.845 151 N CB 1.073 39.468 38.487 -0.154 0.000 0.980 151 N HN 0.310 nan 8.380 nan 0.000 0.486 152 A N 0.603 123.352 122.820 -0.118 0.000 2.519 152 A HA -0.212 4.142 4.320 0.056 0.000 0.297 152 A C -0.159 177.401 177.584 -0.039 0.000 1.472 152 A CA 0.436 52.443 52.037 -0.049 0.000 0.739 152 A CB -2.408 16.580 19.000 -0.021 0.000 1.096 152 A HN 0.312 nan 8.150 nan 0.000 0.414 153 I N 0.524 121.061 120.570 -0.054 0.000 2.362 153 I HA 0.327 4.530 4.170 0.056 0.000 0.289 153 I C 0.781 176.873 176.117 -0.042 0.000 0.994 153 I CA -0.693 60.579 61.300 -0.047 0.000 1.158 153 I CB 1.213 39.175 38.000 -0.064 0.000 1.315 153 I HN 0.448 nan 8.210 nan 0.000 0.451 154 N N 4.396 123.081 118.700 -0.026 0.000 2.741 154 N HA -0.187 4.586 4.740 0.056 0.000 0.251 154 N C 0.872 176.362 175.510 -0.033 0.000 1.112 154 N CA 0.670 53.702 53.050 -0.031 0.000 0.750 154 N CB -0.642 37.814 38.487 -0.052 0.000 1.119 154 N HN 0.525 nan 8.380 nan 0.000 0.561 155 I N 0.418 120.995 120.570 0.010 0.000 2.193 155 I HA -0.124 4.079 4.170 0.056 0.000 0.240 155 I C 2.333 178.510 176.117 0.099 0.000 1.084 155 I CA 1.179 62.510 61.300 0.050 0.000 1.365 155 I CB -0.768 37.306 38.000 0.122 0.000 1.064 155 I HN 0.109 nan 8.210 nan 0.000 0.410 156 E N 1.377 121.679 120.200 0.171 0.000 2.085 156 E HA -0.245 4.138 4.350 0.056 0.000 0.194 156 E C 1.978 178.645 176.600 0.111 0.000 0.994 156 E CA 1.539 58.078 56.400 0.232 0.000 0.801 156 E CB 0.012 29.834 29.700 0.203 0.000 0.743 156 E HN 0.366 nan 8.360 nan 0.000 0.453 157 E N -0.191 120.033 120.200 0.040 0.000 2.110 157 E HA -0.146 4.238 4.350 0.056 0.000 0.193 157 E C 1.892 178.446 176.600 -0.075 0.000 0.988 157 E CA 0.818 57.215 56.400 -0.004 0.000 0.804 157 E CB -0.305 29.387 29.700 -0.014 0.000 0.745 157 E HN 0.228 nan 8.360 nan 0.000 0.458 158 L N -0.325 120.801 121.223 -0.160 0.000 2.042 158 L HA -0.154 4.220 4.340 0.056 0.000 0.210 158 L C 1.703 178.272 176.870 -0.501 0.000 1.076 158 L CA 1.755 56.386 54.840 -0.349 0.000 0.749 158 L CB -0.340 41.422 42.059 -0.495 0.000 0.893 158 L HN 0.079 nan 8.230 nan 0.000 0.432 159 F N -0.763 118.940 119.950 -0.412 0.000 2.293 159 F HA -0.048 4.513 4.527 0.057 0.000 0.297 159 F C 2.539 178.268 175.800 -0.118 0.000 1.089 159 F CA 0.917 58.619 58.000 -0.496 0.000 1.377 159 F CB -0.441 37.901 39.000 -1.097 0.000 1.051 159 F HN 0.123 nan 8.300 nan 0.000 0.511 160 Q N 0.035 119.892 119.800 0.096 0.000 2.226 160 Q HA -0.109 4.265 4.340 0.056 0.000 0.204 160 Q C 2.556 178.596 176.000 0.066 0.000 0.975 160 Q CA 1.149 57.017 55.803 0.108 0.000 0.866 160 Q CB -0.537 28.244 28.738 0.073 0.000 0.915 160 Q HN 0.522 nan 8.270 nan 0.000 0.440 161 G N 0.877 109.677 108.800 0.001 0.000 2.404 161 G HA2 -0.222 3.772 3.960 0.056 0.000 0.215 161 G HA3 -0.222 3.772 3.960 0.056 0.000 0.215 161 G C 1.370 176.287 174.900 0.028 0.000 1.174 161 G CA 0.554 45.647 45.100 -0.012 0.000 0.780 161 G HN 0.226 nan 8.290 nan 0.000 0.537 162 I N 0.942 121.534 120.570 0.037 0.000 2.142 162 I HA -0.189 4.015 4.170 0.056 0.000 0.240 162 I C 3.067 179.337 176.117 0.255 0.000 1.078 162 I CA 1.225 62.610 61.300 0.142 0.000 1.343 162 I CB -0.321 37.797 38.000 0.197 0.000 1.046 162 I HN 0.089 nan 8.210 nan 0.000 0.405 163 S N 0.310 116.220 115.700 0.349 0.000 2.365 163 S HA -0.298 4.205 4.470 0.056 0.000 0.225 163 S C 2.535 177.235 174.600 0.167 0.000 1.039 163 S CA 2.068 60.452 58.200 0.305 0.000 1.033 163 S CB -0.645 62.642 63.200 0.146 0.000 0.887 163 S HN 0.570 nan 8.310 nan 0.000 0.447 164 R N 1.171 121.733 120.500 0.104 0.000 2.096 164 R HA 0.029 4.403 4.340 0.056 0.000 0.235 164 R C 1.697 178.041 176.300 0.074 0.000 1.127 164 R CA 1.661 57.801 56.100 0.066 0.000 0.968 164 R CB -1.291 29.034 30.300 0.043 0.000 0.861 164 R HN 0.629 nan 8.270 nan 0.000 0.440 165 Q N -0.392 119.459 119.800 0.085 0.000 2.265 165 Q HA 0.360 4.734 4.340 0.056 0.000 0.217 165 Q C -0.825 175.226 176.000 0.085 0.000 0.916 165 Q CA -0.012 55.834 55.803 0.071 0.000 0.948 165 Q CB -0.141 28.631 28.738 0.057 0.000 1.020 165 Q HN 0.561 nan 8.270 nan 0.000 0.462 166 I N 1.484 122.119 120.570 0.110 0.000 2.571 166 I HA 0.290 4.493 4.170 0.056 0.000 0.289 166 I C -1.919 174.259 176.117 0.102 0.000 1.115 166 I CA -2.272 59.092 61.300 0.107 0.000 1.045 166 I CB 1.844 39.922 38.000 0.130 0.000 1.238 166 I HN 0.049 nan 8.210 nan 0.000 0.424 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.133 63.100 0.055 0.000 0.800 167 P CB 0.000 31.722 31.700 0.037 0.000 0.726