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 2r47_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMEKLKEFR GIKEHLGVFR EAVKDAERIG FAGVPGVXTP FAQLFAYAVR DATA SEQUENCE DKDNIFIPNT DFSKARKLEV TEYGVELGEI SPGNVDVLVL LGGLSMPGIG DATA SEQUENCE SDIEDVKKLV EDALEEGGEL MGLCYMDMFA RAGWYELLDF DCVINADIDG DATA SEQUENCE YVLRG 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.955 174.900 0.092 0.000 0.946 -1 G CA 0.000 45.146 45.100 0.077 0.000 0.502 0 H N 0.869 119.959 119.070 0.033 0.000 3.004 0 H HA 0.256 4.812 4.556 0.001 0.000 0.316 0 H C -0.452 174.856 175.328 -0.034 0.000 1.014 0 H CA 0.257 56.323 56.048 0.030 0.000 1.454 0 H CB 0.439 30.220 29.762 0.032 0.000 1.472 0 H HN 0.183 nan 8.280 nan 0.000 0.571 1 M N 4.792 123.959 119.600 -0.722 0.000 2.149 1 M HA 0.138 4.619 4.480 0.001 0.000 0.342 1 M C -0.129 175.733 176.300 -0.730 0.000 1.068 1 M CA -0.659 54.248 55.300 -0.655 0.000 0.991 1 M CB 1.122 33.260 32.600 -0.770 0.000 1.596 1 M HN 0.641 nan 8.290 nan 0.000 0.439 2 E N 2.349 122.288 120.200 -0.435 0.000 2.175 2 E HA 0.278 4.628 4.350 0.001 0.000 0.278 2 E C -0.868 175.675 176.600 -0.095 0.000 0.969 2 E CA -0.431 55.856 56.400 -0.189 0.000 0.796 2 E CB 1.230 30.916 29.700 -0.023 0.000 1.104 2 E HN 0.399 nan 8.360 nan 0.000 0.395 3 K N 3.843 124.220 120.400 -0.039 0.000 2.447 3 K HA 0.016 4.336 4.320 0.001 0.000 0.281 3 K C 0.446 177.047 176.600 0.002 0.000 1.031 3 K CA -0.025 56.255 56.287 -0.012 0.000 1.019 3 K CB 0.489 32.994 32.500 0.008 0.000 0.918 3 K HN 0.528 nan 8.250 nan 0.000 0.476 4 L N 4.749 125.977 121.223 0.009 0.000 2.349 4 L HA 0.148 4.489 4.340 0.001 0.000 0.200 4 L C -0.399 176.492 176.870 0.036 0.000 1.064 4 L CA 1.278 56.129 54.840 0.019 0.000 0.821 4 L CB 0.090 42.159 42.059 0.017 0.000 1.027 4 L HN 0.688 nan 8.230 nan 0.000 0.476 5 K N -1.528 118.905 120.400 0.055 0.000 2.642 5 K HA 0.423 4.743 4.320 0.001 0.000 0.290 5 K C -1.292 175.361 176.600 0.089 0.000 1.006 5 K CA -0.765 55.564 56.287 0.070 0.000 0.869 5 K CB 1.105 33.658 32.500 0.089 0.000 1.499 5 K HN -0.108 nan 8.250 nan 0.000 0.403 6 E N 0.697 120.936 120.200 0.065 0.000 2.222 6 E HA 0.565 4.915 4.350 0.001 0.000 0.267 6 E C -1.143 175.516 176.600 0.098 0.000 0.963 6 E CA -0.976 55.421 56.400 -0.004 0.000 0.837 6 E CB 1.371 31.031 29.700 -0.066 0.000 1.183 6 E HN 0.464 nan 8.360 nan 0.000 0.403 7 F N -0.908 119.046 119.950 0.007 0.000 2.629 7 F HA 0.673 5.201 4.527 0.001 0.000 0.316 7 F C -0.926 174.879 175.800 0.008 0.000 1.081 7 F CA -1.250 56.763 58.000 0.022 0.000 0.954 7 F CB 1.416 40.446 39.000 0.050 0.000 1.337 7 F HN 0.216 nan 8.300 nan 0.000 0.474 8 R N 1.581 122.216 120.500 0.223 0.000 2.574 8 R HA 0.636 4.976 4.340 0.001 0.000 0.288 8 R C -0.343 176.091 176.300 0.223 0.000 1.004 8 R CA -0.093 56.083 56.100 0.128 0.000 0.895 8 R CB 1.690 32.025 30.300 0.058 0.000 1.191 8 R HN 1.764 nan 8.270 nan 0.000 0.444 9 G N 3.450 112.378 108.800 0.213 0.000 2.746 9 G HA2 -0.181 3.780 3.960 0.001 0.000 0.685 9 G HA3 -0.181 3.780 3.960 0.001 0.000 0.685 9 G C 0.424 175.482 174.900 0.264 0.000 1.350 9 G CA -0.441 44.778 45.100 0.197 0.000 0.837 9 G HN 0.455 nan 8.290 nan 0.000 0.564 10 I N 0.549 121.242 120.570 0.205 0.000 2.179 10 I HA -0.119 4.051 4.170 0.001 0.000 0.242 10 I C 2.814 179.015 176.117 0.141 0.000 1.088 10 I CA 2.187 63.607 61.300 0.199 0.000 1.357 10 I CB -1.048 37.021 38.000 0.114 0.000 1.051 10 I HN 0.702 nan 8.210 nan 0.000 0.409 11 K N 0.753 121.216 120.400 0.105 0.000 2.032 11 K HA -0.214 4.106 4.320 0.001 0.000 0.209 11 K C 1.989 178.643 176.600 0.089 0.000 1.048 11 K CA 1.645 57.977 56.287 0.076 0.000 0.927 11 K CB -0.141 32.400 32.500 0.067 0.000 0.712 11 K HN 0.411 nan 8.250 nan 0.000 0.441 12 E N -0.586 119.692 120.200 0.130 0.000 2.150 12 E HA -0.185 4.165 4.350 0.001 0.000 0.193 12 E C 2.005 178.601 176.600 -0.007 0.000 0.985 12 E CA 0.732 57.202 56.400 0.117 0.000 0.814 12 E CB -0.103 29.727 29.700 0.217 0.000 0.752 12 E HN 0.436 nan 8.360 nan 0.000 0.466 13 H N 0.794 119.789 119.070 -0.125 0.000 2.319 13 H HA -0.108 4.449 4.556 0.001 0.000 0.299 13 H C 2.222 177.533 175.328 -0.029 0.000 1.092 13 H CA 1.061 56.894 56.048 -0.360 0.000 1.302 13 H CB 0.112 29.920 29.762 0.077 0.000 1.373 13 H HN 0.077 nan 8.280 nan 0.000 0.497 14 L N -0.277 120.979 121.223 0.055 0.000 2.042 14 L HA -0.137 4.203 4.340 0.001 0.000 0.210 14 L C 2.949 179.910 176.870 0.152 0.000 1.076 14 L CA 1.075 55.940 54.840 0.040 0.000 0.749 14 L CB -0.676 41.338 42.059 -0.075 0.000 0.893 14 L HN 0.412 nan 8.230 nan 0.000 0.432 15 G N 0.251 109.098 108.800 0.079 0.000 2.418 15 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 15 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 15 G C 1.653 176.588 174.900 0.057 0.000 1.158 15 G CA 1.100 46.239 45.100 0.065 0.000 0.771 15 G HN 0.345 nan 8.290 nan 0.000 0.545 16 V N -1.931 117.990 119.914 0.012 0.000 2.626 16 V HA -0.005 4.115 4.120 0.001 0.000 0.252 16 V C 2.353 178.487 176.094 0.067 0.000 1.067 16 V CA 1.753 64.052 62.300 -0.001 0.000 1.081 16 V CB -0.733 31.033 31.823 -0.095 0.000 0.686 16 V HN 0.197 nan 8.190 nan 0.000 0.468 17 F N 1.827 121.790 119.950 0.021 0.000 2.113 17 F HA 0.047 4.574 4.527 0.001 0.000 0.297 17 F C 2.631 178.480 175.800 0.081 0.000 1.103 17 F CA 1.835 59.881 58.000 0.077 0.000 1.248 17 F CB -0.305 38.847 39.000 0.254 0.000 0.999 17 F HN -0.016 nan 8.300 nan 0.000 0.475 18 R N 0.390 120.950 120.500 0.099 0.000 2.103 18 R HA -0.205 4.136 4.340 0.001 0.000 0.242 18 R C 2.108 178.348 176.300 -0.099 0.000 1.142 18 R CA 2.060 58.150 56.100 -0.017 0.000 0.960 18 R CB -0.673 29.659 30.300 0.054 0.000 0.858 18 R HN 0.439 nan 8.270 nan 0.000 0.439 19 E N 0.451 120.615 120.200 -0.059 0.000 2.051 19 E HA -0.184 4.166 4.350 0.001 0.000 0.192 19 E C 2.095 178.628 176.600 -0.111 0.000 0.991 19 E CA 1.262 57.625 56.400 -0.063 0.000 0.799 19 E CB -0.168 29.517 29.700 -0.025 0.000 0.748 19 E HN 0.373 nan 8.360 nan 0.000 0.449 20 A N 1.014 123.743 122.820 -0.153 0.000 1.940 20 A HA -0.143 4.177 4.320 0.001 0.000 0.219 20 A C 2.229 179.666 177.584 -0.244 0.000 1.176 20 A CA 1.677 53.608 52.037 -0.178 0.000 0.631 20 A CB -0.432 18.468 19.000 -0.167 0.000 0.814 20 A HN 0.244 nan 8.150 nan 0.000 0.446 21 V N -1.942 117.751 119.914 -0.369 0.000 3.177 21 V HA 0.168 4.288 4.120 0.001 0.000 0.342 21 V C 1.393 177.373 176.094 -0.190 0.000 1.379 21 V CA 0.468 62.571 62.300 -0.327 0.000 1.191 21 V CB -0.714 30.797 31.823 -0.521 0.000 1.167 21 V HN 0.671 nan 8.190 nan 0.000 0.471 22 K N 0.119 120.434 120.400 -0.142 0.000 2.152 22 K HA -0.147 4.173 4.320 0.001 0.000 0.206 22 K C 0.978 177.541 176.600 -0.062 0.000 1.048 22 K CA 2.026 58.262 56.287 -0.085 0.000 0.933 22 K CB -0.293 32.169 32.500 -0.063 0.000 0.721 22 K HN 0.435 nan 8.250 nan 0.000 0.447 23 D N 1.088 121.449 120.400 -0.065 0.000 2.339 23 D HA 0.138 4.779 4.640 0.001 0.000 0.217 23 D C 0.161 176.434 176.300 -0.045 0.000 1.050 23 D CA 0.236 54.207 54.000 -0.047 0.000 0.856 23 D CB 0.447 41.222 40.800 -0.043 0.000 0.922 23 D HN 0.383 nan 8.370 nan 0.000 0.518 24 A N 0.538 123.324 122.820 -0.058 0.000 2.322 24 A HA 0.235 4.555 4.320 0.001 0.000 0.269 24 A C 1.074 178.646 177.584 -0.020 0.000 1.094 24 A CA -0.250 51.759 52.037 -0.046 0.000 0.807 24 A CB 1.104 20.063 19.000 -0.069 0.000 1.047 24 A HN -0.049 nan 8.150 nan 0.000 0.487 25 E N 0.274 120.470 120.200 -0.007 0.000 2.175 25 E HA 0.041 4.391 4.350 0.001 0.000 0.195 25 E C 0.173 176.791 176.600 0.030 0.000 0.934 25 E CA 0.347 56.754 56.400 0.011 0.000 0.870 25 E CB 0.209 29.916 29.700 0.011 0.000 0.838 25 E HN 0.743 nan 8.360 nan 0.000 0.474 26 R N 1.169 121.685 120.500 0.028 0.000 2.538 26 R HA 0.454 4.794 4.340 0.001 0.000 0.292 26 R C -1.034 175.286 176.300 0.034 0.000 1.008 26 R CA -0.597 55.534 56.100 0.052 0.000 0.896 26 R CB 1.403 31.741 30.300 0.063 0.000 1.187 26 R HN -0.117 nan 8.270 nan 0.000 0.440 27 I N 1.864 122.468 120.570 0.057 0.000 2.441 27 I HA 0.494 4.664 4.170 0.001 0.000 0.295 27 I C 0.435 176.542 176.117 -0.017 0.000 0.994 27 I CA -0.654 60.627 61.300 -0.032 0.000 1.144 27 I CB 1.619 39.596 38.000 -0.037 0.000 1.314 27 I HN 0.868 nan 8.210 nan 0.000 0.445 28 G N 5.189 113.923 108.800 -0.110 0.000 2.470 28 G HA2 0.670 4.630 3.960 0.001 0.000 0.320 28 G HA3 0.670 4.630 3.960 0.001 0.000 0.320 28 G C -1.468 173.350 174.900 -0.136 0.000 1.245 28 G CA -0.279 44.827 45.100 0.009 0.000 0.935 28 G HN 0.290 nan 8.290 nan 0.000 0.476 29 F N 1.522 121.606 119.950 0.224 0.000 2.426 29 F HA 0.610 5.137 4.527 0.001 0.000 0.348 29 F C 0.591 176.505 175.800 0.191 0.000 1.124 29 F CA -0.657 57.501 58.000 0.264 0.000 1.008 29 F CB 2.459 41.682 39.000 0.371 0.000 1.139 29 F HN 0.586 nan 8.300 nan 0.000 0.452 30 A N 2.758 125.743 122.820 0.275 0.000 2.287 30 A HA 0.907 5.227 4.320 0.001 0.000 0.317 30 A C -0.063 177.666 177.584 0.241 0.000 1.220 30 A CA -0.207 51.895 52.037 0.108 0.000 0.835 30 A CB 0.730 19.779 19.000 0.082 0.000 1.180 30 A HN 0.954 nan 8.150 nan 0.000 0.500 31 G N -0.149 108.771 108.800 0.201 0.000 2.600 31 G HA2 0.513 4.473 3.960 0.001 0.000 0.293 31 G HA3 0.513 4.473 3.960 0.001 0.000 0.293 31 G C -1.344 173.753 174.900 0.329 0.000 1.408 31 G CA -0.503 44.802 45.100 0.341 0.000 0.782 31 G HN 0.867 nan 8.290 nan 0.000 0.482 32 V N 2.193 122.282 119.914 0.292 0.000 2.508 32 V HA 0.256 4.377 4.120 0.001 0.000 0.281 32 V C -1.736 174.539 176.094 0.302 0.000 1.041 32 V CA -0.793 61.650 62.300 0.238 0.000 1.016 32 V CB 1.043 32.963 31.823 0.161 0.000 0.984 32 V HN 0.507 nan 8.190 nan 0.000 0.478 33 P HA 0.240 nan 4.420 nan 0.000 0.265 33 P C 0.984 178.364 177.300 0.132 0.000 1.187 33 P CA 1.506 64.766 63.100 0.265 0.000 0.766 33 P CB 0.633 32.468 31.700 0.225 0.000 0.820 34 G N 1.069 109.903 108.800 0.057 0.000 4.677 34 G HA2 -0.266 3.694 3.960 0.001 0.000 0.215 34 G HA3 -0.266 3.694 3.960 0.001 0.000 0.215 34 G C 0.330 175.231 174.900 0.002 0.000 1.506 34 G CA 0.152 45.258 45.100 0.009 0.000 1.016 34 G HN 0.706 nan 8.290 nan 0.000 0.653 38 P HA 0.073 nan 4.420 nan 0.000 0.218 38 P C 0.900 177.902 177.300 -0.496 0.000 1.149 38 P CA 1.013 63.820 63.100 -0.487 0.000 0.817 38 P CB -0.288 31.046 31.700 -0.610 0.000 0.785 39 F N 0.088 120.009 119.950 -0.048 0.000 2.146 39 F HA -0.044 4.483 4.527 0.001 0.000 0.298 39 F C 2.487 178.271 175.800 -0.026 0.000 1.096 39 F CA 1.080 59.130 58.000 0.084 0.000 1.275 39 F CB -1.673 37.456 39.000 0.215 0.000 1.008 39 F HN -0.121 nan 8.300 nan 0.000 0.480 40 A N -0.062 122.746 122.820 -0.020 0.000 1.908 40 A HA -0.266 4.054 4.320 0.001 0.000 0.218 40 A C 2.158 179.391 177.584 -0.585 0.000 1.181 40 A CA 1.912 53.675 52.037 -0.456 0.000 0.627 40 A CB -0.896 18.018 19.000 -0.142 0.000 0.818 40 A HN 0.471 nan 8.150 nan 0.000 0.445 41 Q N -1.274 118.308 119.800 -0.363 0.000 2.119 41 Q HA -0.107 4.233 4.340 0.001 0.000 0.201 41 Q C 2.094 177.959 176.000 -0.225 0.000 0.972 41 Q CA 1.333 56.970 55.803 -0.275 0.000 0.847 41 Q CB -0.293 28.291 28.738 -0.257 0.000 0.903 41 Q HN 0.600 nan 8.270 nan 0.000 0.433 42 L N -0.402 120.673 121.223 -0.247 0.000 2.017 42 L HA -0.123 4.217 4.340 0.001 0.000 0.208 42 L C 1.717 178.373 176.870 -0.356 0.000 1.073 42 L CA 1.772 56.437 54.840 -0.291 0.000 0.745 42 L CB -0.348 41.507 42.059 -0.341 0.000 0.894 42 L HN 0.088 nan 8.230 nan 0.000 0.432 43 F N -0.490 119.280 119.950 -0.300 0.000 2.293 43 F HA 0.051 4.578 4.527 0.001 0.000 0.297 43 F C 2.439 178.160 175.800 -0.131 0.000 1.089 43 F CA 0.892 58.690 58.000 -0.337 0.000 1.377 43 F CB -0.913 37.669 39.000 -0.698 0.000 1.051 43 F HN 0.168 nan 8.300 nan 0.000 0.511 44 A N -0.573 122.141 122.820 -0.175 0.000 1.902 44 A HA -0.282 4.039 4.320 0.001 0.000 0.217 44 A C 2.037 179.703 177.584 0.136 0.000 1.181 44 A CA 1.598 53.677 52.037 0.070 0.000 0.623 44 A CB -1.437 17.531 19.000 -0.053 0.000 0.818 44 A HN 0.468 nan 8.150 nan 0.000 0.443 45 Y N 0.684 120.953 120.300 -0.053 0.000 2.165 45 Y HA -0.157 4.393 4.550 0.001 0.000 0.286 45 Y C 2.645 178.544 175.900 -0.001 0.000 1.155 45 Y CA 1.213 59.289 58.100 -0.040 0.000 1.164 45 Y CB -0.517 37.883 38.460 -0.100 0.000 0.978 45 Y HN 0.315 nan 8.280 nan 0.000 0.513 46 A N -0.424 122.415 122.820 0.032 0.000 2.019 46 A HA -0.098 4.222 4.320 0.001 0.000 0.219 46 A C 1.443 179.071 177.584 0.073 0.000 1.164 46 A CA 1.847 53.899 52.037 0.024 0.000 0.644 46 A CB -1.101 17.947 19.000 0.080 0.000 0.805 46 A HN 0.531 nan 8.150 nan 0.000 0.449 47 V N -2.242 117.768 119.914 0.161 0.000 2.804 47 V HA 0.276 4.396 4.120 0.001 0.000 0.360 47 V C 1.030 177.182 176.094 0.097 0.000 1.282 47 V CA 0.040 62.435 62.300 0.158 0.000 1.274 47 V CB -0.588 31.408 31.823 0.288 0.000 1.415 47 V HN 0.611 nan 8.190 nan 0.000 0.610 48 R N 0.674 121.164 120.500 -0.017 0.000 2.285 48 R HA -0.098 4.242 4.340 0.001 0.000 0.213 48 R C 1.226 177.527 176.300 0.001 0.000 1.068 48 R CA 1.524 57.609 56.100 -0.024 0.000 1.004 48 R CB -0.536 29.671 30.300 -0.155 0.000 0.873 48 R HN 0.672 nan 8.270 nan 0.000 0.467 49 D N 1.271 121.670 120.400 -0.001 0.000 2.310 49 D HA -0.103 4.538 4.640 0.001 0.000 0.212 49 D C 0.056 176.377 176.300 0.036 0.000 0.965 49 D CA 0.748 54.753 54.000 0.009 0.000 0.879 49 D CB 0.060 40.860 40.800 -0.001 0.000 0.921 49 D HN 0.290 nan 8.370 nan 0.000 0.510 50 K N 0.267 120.705 120.400 0.064 0.000 2.109 50 K HA 0.211 4.531 4.320 0.001 0.000 0.243 50 K C -0.468 176.191 176.600 0.098 0.000 1.006 50 K CA -0.787 55.548 56.287 0.079 0.000 0.917 50 K CB 0.751 33.311 32.500 0.100 0.000 1.081 50 K HN -0.183 nan 8.250 nan 0.000 0.468 51 D N 1.121 121.578 120.400 0.095 0.000 2.411 51 D HA 0.111 4.752 4.640 0.001 0.000 0.225 51 D C -1.151 175.238 176.300 0.149 0.000 1.156 51 D CA -0.089 53.974 54.000 0.105 0.000 0.874 51 D CB -0.140 40.708 40.800 0.080 0.000 1.034 51 D HN 0.342 nan 8.370 nan 0.000 0.502 52 N N 3.015 121.831 118.700 0.194 0.000 2.319 52 N HA 0.593 5.334 4.740 0.001 0.000 0.305 52 N C -0.642 175.044 175.510 0.294 0.000 1.103 52 N CA -0.894 52.335 53.050 0.298 0.000 0.815 52 N CB 1.975 40.704 38.487 0.403 0.000 1.288 52 N HN 0.396 nan 8.380 nan 0.000 0.493 53 I N -2.187 118.597 120.570 0.358 0.000 2.934 53 I HA 0.639 4.809 4.170 0.001 0.000 0.306 53 I C -1.558 174.845 176.117 0.478 0.000 1.110 53 I CA -1.009 60.492 61.300 0.334 0.000 1.019 53 I CB 1.966 40.110 38.000 0.239 0.000 1.227 53 I HN 0.348 nan 8.210 nan 0.000 0.434 54 F N 5.183 125.279 119.950 0.243 0.000 2.444 54 F HA 0.690 5.217 4.527 0.001 0.000 0.342 54 F C -1.057 174.869 175.800 0.210 0.000 1.121 54 F CA -1.166 56.981 58.000 0.246 0.000 0.997 54 F CB 1.282 40.379 39.000 0.161 0.000 1.130 54 F HN 0.319 nan 8.300 nan 0.000 0.454 55 I N 8.794 129.058 120.570 -0.511 0.000 2.330 55 I HA 0.320 4.491 4.170 0.001 0.000 0.289 55 I C -2.231 173.385 176.117 -0.835 0.000 1.001 55 I CA -2.093 58.956 61.300 -0.420 0.000 1.193 55 I CB 1.568 39.521 38.000 -0.078 0.000 1.345 55 I HN 0.411 nan 8.210 nan 0.000 0.461 56 P HA 0.162 nan 4.420 nan 0.000 0.282 56 P C -0.299 176.936 177.300 -0.108 0.000 1.262 56 P CA 0.166 63.066 63.100 -0.334 0.000 0.773 56 P CB 1.012 32.697 31.700 -0.025 0.000 0.879 57 N N 2.134 120.819 118.700 -0.024 0.000 1.241 57 N HA -0.203 4.537 4.740 0.001 0.000 0.135 57 N C 0.794 176.329 175.510 0.041 0.000 0.723 57 N CA 2.335 55.417 53.050 0.053 0.000 0.950 57 N CB -1.971 36.559 38.487 0.071 0.000 1.215 57 N HN 0.630 nan 8.380 nan 0.000 0.520 58 T N -2.095 112.491 114.554 0.053 0.000 3.248 58 T HA 0.216 4.567 4.350 0.001 0.000 0.271 58 T C -0.273 174.459 174.700 0.053 0.000 1.005 58 T CA -0.204 61.923 62.100 0.045 0.000 0.902 58 T CB 0.070 68.966 68.868 0.045 0.000 1.102 58 T HN 0.331 nan 8.240 nan 0.000 0.548 59 D N 1.080 121.510 120.400 0.050 0.000 2.500 59 D HA 0.215 4.855 4.640 0.001 0.000 0.219 59 D C 0.533 176.907 176.300 0.124 0.000 1.137 59 D CA -1.223 52.821 54.000 0.074 0.000 0.946 59 D CB -0.081 40.745 40.800 0.044 0.000 1.022 59 D HN 0.097 nan 8.370 nan 0.000 0.518 60 F N 2.657 122.589 119.950 -0.030 0.000 2.154 60 F HA -0.229 4.299 4.527 0.001 0.000 0.301 60 F C 2.358 178.149 175.800 -0.014 0.000 1.087 60 F CA 1.751 59.736 58.000 -0.026 0.000 1.274 60 F CB -0.480 38.509 39.000 -0.019 0.000 1.009 60 F HN 0.363 nan 8.300 nan 0.000 0.485 61 S N -0.921 114.767 115.700 -0.020 0.000 2.447 61 S HA -0.146 4.324 4.470 0.001 0.000 0.233 61 S C 1.695 176.234 174.600 -0.102 0.000 1.006 61 S CA 0.881 59.000 58.200 -0.134 0.000 0.957 61 S CB -0.576 62.594 63.200 -0.050 0.000 0.773 61 S HN 0.494 nan 8.310 nan 0.000 0.507 62 K N 1.346 121.721 120.400 -0.042 0.000 2.397 62 K HA 0.435 4.756 4.320 0.001 0.000 0.202 62 K C 0.390 176.984 176.600 -0.010 0.000 1.022 62 K CA 0.062 56.338 56.287 -0.018 0.000 1.141 62 K CB 0.387 32.894 32.500 0.011 0.000 0.857 62 K HN 0.483 nan 8.250 nan 0.000 0.514 63 A N 1.798 124.595 122.820 -0.039 0.000 2.498 63 A HA 0.129 4.449 4.320 0.001 0.000 0.239 63 A C -0.110 177.497 177.584 0.037 0.000 1.068 63 A CA 0.364 52.405 52.037 0.008 0.000 0.766 63 A CB 0.257 19.271 19.000 0.025 0.000 1.003 63 A HN 0.279 nan 8.150 nan 0.000 0.497 64 R N 1.247 121.818 120.500 0.118 0.000 2.686 64 R HA 0.304 4.645 4.340 0.001 0.000 0.286 64 R C -0.740 175.656 176.300 0.159 0.000 0.969 64 R CA -0.903 55.272 56.100 0.126 0.000 0.898 64 R CB 2.046 32.433 30.300 0.144 0.000 1.183 64 R HN 0.790 nan 8.270 nan 0.000 0.456 65 K N 2.186 122.656 120.400 0.118 0.000 2.485 65 K HA 0.033 4.354 4.320 0.001 0.000 0.277 65 K C -0.205 176.480 176.600 0.142 0.000 0.990 65 K CA 0.366 56.730 56.287 0.128 0.000 0.994 65 K CB 0.407 32.962 32.500 0.092 0.000 0.906 65 K HN 0.309 nan 8.250 nan 0.000 0.488 66 L N 4.020 125.340 121.223 0.162 0.000 2.270 66 L HA 0.151 4.491 4.340 0.001 0.000 0.286 66 L C 0.250 177.186 176.870 0.110 0.000 1.059 66 L CA -0.281 54.639 54.840 0.133 0.000 0.839 66 L CB 0.379 42.534 42.059 0.160 0.000 1.221 66 L HN 0.682 nan 8.230 nan 0.000 0.431 67 E N 3.099 123.349 120.200 0.085 0.000 2.183 67 E HA 0.530 4.880 4.350 0.001 0.000 0.271 67 E C -1.042 175.608 176.600 0.083 0.000 0.919 67 E CA -0.983 55.465 56.400 0.080 0.000 0.781 67 E CB 2.251 31.990 29.700 0.066 0.000 1.140 67 E HN 0.130 nan 8.360 nan 0.000 0.402 68 V N 3.093 123.062 119.914 0.092 0.000 2.530 68 V HA 0.260 4.380 4.120 0.001 0.000 0.282 68 V C 0.599 176.750 176.094 0.095 0.000 1.048 68 V CA 0.198 62.568 62.300 0.115 0.000 0.997 68 V CB 0.655 32.555 31.823 0.129 0.000 0.987 68 V HN 0.966 nan 8.190 nan 0.000 0.477 69 T N 0.657 115.273 114.554 0.102 0.000 2.762 69 T HA 0.375 4.726 4.350 0.001 0.000 0.272 69 T C 0.928 175.679 174.700 0.085 0.000 0.982 69 T CA -0.045 62.116 62.100 0.101 0.000 1.013 69 T CB 1.532 70.480 68.868 0.133 0.000 1.309 69 T HN 0.731 nan 8.240 nan 0.000 0.572 70 E N -0.536 119.700 120.200 0.060 0.000 2.409 70 E HA -0.103 4.247 4.350 0.001 0.000 0.198 70 E C 0.604 177.081 176.600 -0.205 0.000 1.024 70 E CA 0.876 57.232 56.400 -0.073 0.000 0.861 70 E CB -0.438 29.179 29.700 -0.138 0.000 0.788 70 E HN 0.751 nan 8.360 nan 0.000 0.521 71 Y N 0.331 120.613 120.300 -0.031 0.000 2.462 71 Y HA 0.316 4.867 4.550 0.001 0.000 0.261 71 Y C 1.277 177.118 175.900 -0.100 0.000 1.146 71 Y CA 0.421 58.484 58.100 -0.061 0.000 1.283 71 Y CB 1.428 39.854 38.460 -0.057 0.000 1.090 71 Y HN 0.300 nan 8.280 nan 0.000 0.526 72 G N -0.327 108.494 108.800 0.035 0.000 2.301 72 G HA2 -0.104 3.856 3.960 0.001 0.000 0.194 72 G HA3 -0.104 3.856 3.960 0.001 0.000 0.194 72 G C -1.519 173.397 174.900 0.026 0.000 1.266 72 G CA -0.690 44.367 45.100 -0.071 0.000 1.210 72 G HN -0.153 nan 8.290 nan 0.000 0.524 73 V N 1.847 121.755 119.914 -0.010 0.000 2.439 73 V HA 0.630 4.750 4.120 0.001 0.000 0.282 73 V C 0.219 176.303 176.094 -0.017 0.000 1.039 73 V CA -0.117 62.201 62.300 0.030 0.000 0.913 73 V CB 1.159 33.000 31.823 0.030 0.000 0.983 73 V HN 0.684 nan 8.190 nan 0.000 0.460 74 E N 3.578 123.782 120.200 0.007 0.000 2.359 74 E HA 0.568 4.918 4.350 0.001 0.000 0.266 74 E C -1.309 175.295 176.600 0.006 0.000 0.920 74 E CA -1.040 55.351 56.400 -0.015 0.000 0.788 74 E CB 2.659 32.353 29.700 -0.009 0.000 1.279 74 E HN 0.457 nan 8.360 nan 0.000 0.438 75 L N 1.656 122.879 121.223 -0.000 0.000 2.367 75 L HA 0.331 4.671 4.340 0.001 0.000 0.275 75 L C 0.793 177.688 176.870 0.042 0.000 1.129 75 L CA -0.068 54.796 54.840 0.040 0.000 0.839 75 L CB 0.551 42.641 42.059 0.051 0.000 1.133 75 L HN 0.666 nan 8.230 nan 0.000 0.453 76 G N 2.501 111.336 108.800 0.059 0.000 3.019 76 G HA2 0.289 4.250 3.960 0.001 0.000 0.152 76 G HA3 0.289 4.250 3.960 0.001 0.000 0.152 76 G C -0.423 174.505 174.900 0.046 0.000 1.320 76 G CA -0.410 44.719 45.100 0.048 0.000 1.013 76 G HN 0.679 nan 8.290 nan 0.000 0.593 77 E N -0.360 119.864 120.200 0.039 0.000 2.371 77 E HA 0.218 4.568 4.350 0.001 0.000 0.257 77 E C -0.164 176.453 176.600 0.029 0.000 1.134 77 E CA -0.705 55.713 56.400 0.029 0.000 0.919 77 E CB 0.752 30.464 29.700 0.019 0.000 1.025 77 E HN 0.097 nan 8.360 nan 0.000 0.438 78 I N 1.767 122.345 120.570 0.013 0.000 2.752 78 I HA -0.069 4.102 4.170 0.001 0.000 0.289 78 I C 0.200 176.303 176.117 -0.023 0.000 1.197 78 I CA 0.821 62.117 61.300 -0.006 0.000 1.432 78 I CB 0.494 38.480 38.000 -0.023 0.000 1.359 78 I HN 0.552 nan 8.210 nan 0.000 0.571 79 S N 8.396 124.071 115.700 -0.042 0.000 2.413 79 S HA 0.360 4.831 4.470 0.001 0.000 0.170 79 S C -2.330 172.190 174.600 -0.132 0.000 1.294 79 S CA -0.723 57.446 58.200 -0.051 0.000 1.201 79 S CB 0.776 63.984 63.200 0.013 0.000 1.328 79 S HN 0.462 nan 8.310 nan 0.000 0.418 80 P HA 0.304 nan 4.420 nan 0.000 0.212 80 P C 0.396 177.381 177.300 -0.525 0.000 1.816 80 P CA -0.023 62.640 63.100 -0.728 0.000 0.944 80 P CB -0.112 31.079 31.700 -0.849 0.000 1.896 81 G N 1.835 110.575 108.800 -0.099 0.000 2.356 81 G HA2 0.218 4.179 3.960 0.001 0.000 0.298 81 G HA3 0.218 4.179 3.960 0.001 0.000 0.298 81 G C 0.264 175.380 174.900 0.359 0.000 1.145 81 G CA -0.701 44.466 45.100 0.111 0.000 0.850 81 G HN 0.362 nan 8.290 nan 0.000 0.487 82 N N -0.728 118.195 118.700 0.372 0.000 2.326 82 N HA 0.327 5.068 4.740 0.001 0.000 0.239 82 N C -0.085 175.500 175.510 0.125 0.000 1.301 82 N CA -0.262 52.941 53.050 0.255 0.000 0.909 82 N CB 1.240 39.794 38.487 0.112 0.000 1.156 82 N HN 0.451 nan 8.380 nan 0.000 0.462 83 V N -3.582 116.357 119.914 0.042 0.000 3.040 83 V HA 0.288 4.409 4.120 0.001 0.000 0.312 83 V C -0.068 176.017 176.094 -0.015 0.000 1.115 83 V CA -0.842 61.472 62.300 0.024 0.000 0.998 83 V CB 1.938 33.771 31.823 0.016 0.000 1.042 83 V HN 0.862 nan 8.190 nan 0.000 0.433 84 D N 0.800 121.190 120.400 -0.017 0.000 2.354 84 D HA 0.109 4.749 4.640 0.001 0.000 0.209 84 D C 0.400 176.668 176.300 -0.053 0.000 1.015 84 D CA 0.242 54.222 54.000 -0.034 0.000 0.867 84 D CB 0.699 41.483 40.800 -0.026 0.000 0.933 84 D HN 0.403 nan 8.370 nan 0.000 0.520 85 V N 1.330 121.206 119.914 -0.063 0.000 2.525 85 V HA 0.318 4.439 4.120 0.001 0.000 0.299 85 V C -1.133 174.901 176.094 -0.101 0.000 1.034 85 V CA -1.052 61.197 62.300 -0.084 0.000 0.863 85 V CB 2.179 33.937 31.823 -0.109 0.000 0.999 85 V HN 0.066 nan 8.190 nan 0.000 0.423 86 L N 6.783 127.953 121.223 -0.087 0.000 2.287 86 L HA 0.720 5.060 4.340 0.001 0.000 0.287 86 L C -0.557 176.285 176.870 -0.046 0.000 1.022 86 L CA -0.019 54.769 54.840 -0.087 0.000 0.814 86 L CB 1.738 43.742 42.059 -0.092 0.000 1.217 86 L HN 0.440 nan 8.230 nan 0.000 0.420 87 V N 6.764 126.635 119.914 -0.072 0.000 2.334 87 V HA 0.370 4.491 4.120 0.001 0.000 0.281 87 V C 0.160 176.356 176.094 0.170 0.000 1.016 87 V CA -0.592 61.727 62.300 0.031 0.000 0.832 87 V CB 1.140 32.911 31.823 -0.086 0.000 0.999 87 V HN 0.602 nan 8.190 nan 0.000 0.439 88 L N 5.966 127.343 121.223 0.257 0.000 2.331 88 L HA 0.489 4.830 4.340 0.001 0.000 0.278 88 L C -0.198 176.999 176.870 0.545 0.000 1.106 88 L CA -0.247 54.823 54.840 0.384 0.000 0.824 88 L CB 0.861 43.171 42.059 0.419 0.000 1.142 88 L HN 0.412 nan 8.230 nan 0.000 0.443 89 L N 1.790 123.309 121.223 0.493 0.000 2.357 89 L HA 0.356 4.696 4.340 0.001 0.000 0.273 89 L C 1.541 178.540 176.870 0.214 0.000 1.080 89 L CA -0.287 54.773 54.840 0.366 0.000 0.803 89 L CB 1.356 43.619 42.059 0.341 0.000 1.174 89 L HN 0.758 nan 8.230 nan 0.000 0.443 90 G N 1.272 109.957 108.800 -0.192 0.000 2.450 90 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 90 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 90 G C 1.385 176.034 174.900 -0.417 0.000 1.130 90 G CA 0.796 45.445 45.100 -0.751 0.000 0.760 90 G HN 0.922 nan 8.290 nan 0.000 0.557 91 G N 0.962 109.680 108.800 -0.138 0.000 2.462 91 G HA2 -0.178 3.783 3.960 0.001 0.000 0.220 91 G HA3 -0.178 3.783 3.960 0.001 0.000 0.220 91 G C 1.702 176.591 174.900 -0.018 0.000 1.121 91 G CA 0.602 45.670 45.100 -0.052 0.000 0.758 91 G HN 0.453 nan 8.290 nan 0.000 0.559 92 L N 1.488 122.746 121.223 0.058 0.000 2.261 92 L HA -0.092 4.249 4.340 0.001 0.000 0.216 92 L C 2.888 179.779 176.870 0.036 0.000 1.114 92 L CA 1.415 56.357 54.840 0.170 0.000 0.777 92 L CB -0.250 42.052 42.059 0.405 0.000 0.910 92 L HN 0.438 nan 8.230 nan 0.000 0.440 93 S N -1.904 113.567 115.700 -0.380 0.000 2.575 93 S HA 0.133 4.603 4.470 0.001 0.000 0.215 93 S C 0.721 175.140 174.600 -0.302 0.000 0.966 93 S CA -0.320 57.439 58.200 -0.735 0.000 0.911 93 S CB -0.097 62.272 63.200 -1.385 0.000 0.780 93 S HN 0.168 nan 8.310 nan 0.000 0.514 94 M N 2.917 122.419 119.600 -0.163 0.000 2.217 94 M HA 0.366 4.847 4.480 0.001 0.000 0.354 94 M C -2.579 173.714 176.300 -0.012 0.000 1.225 94 M CA -2.055 53.189 55.300 -0.094 0.000 1.137 94 M CB 0.582 33.137 32.600 -0.075 0.000 1.576 94 M HN -0.041 nan 8.290 nan 0.000 0.461 95 P HA 0.204 nan 4.420 nan 0.000 0.268 95 P C 0.482 177.802 177.300 0.034 0.000 1.204 95 P CA 0.420 63.540 63.100 0.034 0.000 0.768 95 P CB 0.700 32.415 31.700 0.025 0.000 0.842 96 G N 1.860 110.689 108.800 0.049 0.000 2.211 96 G HA2 -0.155 3.805 3.960 0.001 0.000 0.201 96 G HA3 -0.155 3.805 3.960 0.001 0.000 0.201 96 G C 0.291 175.220 174.900 0.050 0.000 0.997 96 G CA -0.087 45.038 45.100 0.042 0.000 0.652 96 G HN 0.505 nan 8.290 nan 0.000 0.500 97 I N -0.690 119.918 120.570 0.064 0.000 5.390 97 I HA 0.070 4.240 4.170 0.001 0.000 0.280 97 I C 1.125 177.292 176.117 0.084 0.000 1.807 97 I CA -0.085 61.260 61.300 0.076 0.000 1.308 97 I CB -1.458 36.584 38.000 0.070 0.000 3.342 97 I HN 0.911 nan 8.210 nan 0.000 0.434 98 G N 0.280 109.131 108.800 0.084 0.000 2.716 98 G HA2 0.468 4.428 3.960 0.001 0.000 0.251 98 G HA3 0.468 4.428 3.960 0.001 0.000 0.251 98 G C 0.186 175.187 174.900 0.167 0.000 1.224 98 G CA 0.107 45.281 45.100 0.124 0.000 0.891 98 G HN 0.245 nan 8.290 nan 0.000 0.561 99 S N -0.508 115.338 115.700 0.243 0.000 2.638 99 S HA 0.398 4.868 4.470 0.001 0.000 0.298 99 S C -0.123 174.603 174.600 0.211 0.000 1.111 99 S CA -0.560 57.757 58.200 0.196 0.000 1.027 99 S CB 1.497 64.806 63.200 0.182 0.000 1.064 99 S HN 0.850 nan 8.310 nan 0.000 0.525 100 D N 0.451 120.926 120.400 0.124 0.000 2.357 100 D HA 0.028 4.669 4.640 0.001 0.000 0.242 100 D C 0.953 177.267 176.300 0.023 0.000 1.153 100 D CA -0.401 53.655 54.000 0.093 0.000 0.918 100 D CB 0.392 41.227 40.800 0.059 0.000 1.181 100 D HN 0.277 nan 8.370 nan 0.000 0.435 101 I N 0.551 121.096 120.570 -0.041 0.000 2.493 101 I HA -0.136 4.034 4.170 0.001 0.000 0.254 101 I C 1.861 177.853 176.117 -0.208 0.000 1.160 101 I CA 1.288 62.445 61.300 -0.240 0.000 1.445 101 I CB -0.337 37.479 38.000 -0.306 0.000 1.086 101 I HN 0.506 nan 8.210 nan 0.000 0.433 102 E N 0.771 120.902 120.200 -0.116 0.000 2.106 102 E HA -0.201 4.149 4.350 0.001 0.000 0.192 102 E C 1.792 178.341 176.600 -0.084 0.000 0.984 102 E CA 1.392 57.733 56.400 -0.097 0.000 0.806 102 E CB -0.257 29.408 29.700 -0.060 0.000 0.750 102 E HN 0.488 nan 8.360 nan 0.000 0.458 103 D N -0.639 119.729 120.400 -0.054 0.000 2.117 103 D HA -0.122 4.519 4.640 0.001 0.000 0.197 103 D C 1.962 178.228 176.300 -0.057 0.000 0.987 103 D CA 0.980 54.961 54.000 -0.032 0.000 0.829 103 D CB -0.142 40.664 40.800 0.010 0.000 0.961 103 D HN 0.102 nan 8.370 nan 0.000 0.460 104 V N 1.171 121.029 119.914 -0.093 0.000 2.358 104 V HA -0.216 3.905 4.120 0.001 0.000 0.246 104 V C 2.344 178.324 176.094 -0.189 0.000 1.047 104 V CA 1.478 63.697 62.300 -0.135 0.000 1.035 104 V CB -0.322 31.340 31.823 -0.268 0.000 0.658 104 V HN 0.156 nan 8.190 nan 0.000 0.452 105 K N 0.104 120.375 120.400 -0.215 0.000 2.057 105 K HA -0.218 4.102 4.320 0.001 0.000 0.207 105 K C 2.279 178.787 176.600 -0.153 0.000 1.049 105 K CA 1.525 57.691 56.287 -0.202 0.000 0.931 105 K CB -0.204 32.179 32.500 -0.194 0.000 0.714 105 K HN 0.351 nan 8.250 nan 0.000 0.440 106 K N 1.134 121.463 120.400 -0.119 0.000 2.057 106 K HA -0.161 4.160 4.320 0.001 0.000 0.207 106 K C 2.159 178.690 176.600 -0.115 0.000 1.049 106 K CA 0.889 57.119 56.287 -0.095 0.000 0.931 106 K CB -0.079 32.386 32.500 -0.060 0.000 0.714 106 K HN -0.006 nan 8.250 nan 0.000 0.440 107 L N 1.057 122.209 121.223 -0.119 0.000 2.012 107 L HA -0.171 4.169 4.340 0.001 0.000 0.210 107 L C 1.996 178.728 176.870 -0.231 0.000 1.073 107 L CA 1.514 56.255 54.840 -0.164 0.000 0.748 107 L CB -0.433 41.561 42.059 -0.109 0.000 0.891 107 L HN -0.000 nan 8.230 nan 0.000 0.431 108 V N -0.411 119.385 119.914 -0.196 0.000 2.343 108 V HA -0.266 3.854 4.120 0.001 0.000 0.247 108 V C 2.616 178.590 176.094 -0.199 0.000 1.051 108 V CA 1.808 63.985 62.300 -0.205 0.000 1.036 108 V CB -0.689 31.009 31.823 -0.209 0.000 0.654 108 V HN 0.530 nan 8.190 nan 0.000 0.451 109 E N 0.580 120.676 120.200 -0.172 0.000 2.077 109 E HA -0.209 4.141 4.350 0.001 0.000 0.193 109 E C 1.794 178.302 176.600 -0.154 0.000 0.989 109 E CA 1.705 58.020 56.400 -0.141 0.000 0.800 109 E CB -0.249 29.386 29.700 -0.108 0.000 0.746 109 E HN 0.603 nan 8.360 nan 0.000 0.452 110 D N -0.694 119.587 120.400 -0.198 0.000 2.120 110 D HA -0.011 4.629 4.640 0.001 0.000 0.202 110 D C 1.581 177.593 176.300 -0.479 0.000 0.972 110 D CA 1.632 55.496 54.000 -0.228 0.000 0.837 110 D CB -0.261 40.438 40.800 -0.168 0.000 0.989 110 D HN 0.296 nan 8.370 nan 0.000 0.469 111 A N -0.110 122.260 122.820 -0.749 0.000 2.044 111 A HA 0.128 4.448 4.320 0.001 0.000 0.213 111 A C 0.899 178.229 177.584 -0.424 0.000 1.169 111 A CA -0.106 51.301 52.037 -1.049 0.000 0.724 111 A CB -0.008 18.306 19.000 -1.143 0.000 0.840 111 A HN 0.172 nan 8.150 nan 0.000 0.463 112 L N 1.753 122.806 121.223 -0.283 0.000 2.281 112 L HA 0.296 4.636 4.340 0.001 0.000 0.285 112 L C 0.031 176.831 176.870 -0.115 0.000 1.074 112 L CA -0.463 54.277 54.840 -0.165 0.000 0.817 112 L CB 0.212 42.181 42.059 -0.150 0.000 1.168 112 L HN 0.336 nan 8.230 nan 0.000 0.434 113 E N 2.435 122.591 120.200 -0.073 0.000 2.534 113 E HA -0.124 4.227 4.350 0.001 0.000 0.264 113 E C -0.173 176.395 176.600 -0.054 0.000 0.981 113 E CA 0.213 56.585 56.400 -0.046 0.000 0.948 113 E CB 0.434 30.117 29.700 -0.029 0.000 0.934 113 E HN 0.471 nan 8.360 nan 0.000 0.459 114 E N 0.568 120.741 120.200 -0.045 0.000 2.529 114 E HA -0.001 4.349 4.350 0.001 0.000 0.259 114 E C 0.779 177.355 176.600 -0.041 0.000 0.966 114 E CA 1.443 57.816 56.400 -0.045 0.000 0.937 114 E CB 0.260 29.939 29.700 -0.036 0.000 0.923 114 E HN 0.647 nan 8.360 nan 0.000 0.468 115 G N 2.522 111.295 108.800 -0.045 0.000 2.179 115 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 115 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 115 G C 0.638 175.511 174.900 -0.045 0.000 0.977 115 G CA 0.233 45.309 45.100 -0.041 0.000 0.641 115 G HN 0.887 nan 8.290 nan 0.000 0.533 116 G N -0.556 108.213 108.800 -0.052 0.000 2.588 116 G HA2 0.522 4.483 3.960 0.001 0.000 0.278 116 G HA3 0.522 4.483 3.960 0.001 0.000 0.278 116 G C -0.221 174.644 174.900 -0.059 0.000 1.307 116 G CA 0.272 45.339 45.100 -0.054 0.000 1.016 116 G HN 0.460 nan 8.290 nan 0.000 0.503 117 E N -1.463 118.701 120.200 -0.059 0.000 2.179 117 E HA 0.470 4.821 4.350 0.001 0.000 0.275 117 E C -1.111 175.460 176.600 -0.049 0.000 0.945 117 E CA -0.675 55.693 56.400 -0.053 0.000 0.792 117 E CB 1.635 31.303 29.700 -0.054 0.000 1.125 117 E HN 0.261 nan 8.360 nan 0.000 0.397 118 L N 5.039 126.240 121.223 -0.036 0.000 2.272 118 L HA 0.513 4.854 4.340 0.001 0.000 0.289 118 L C -1.233 175.708 176.870 0.119 0.000 1.032 118 L CA 0.091 54.922 54.840 -0.016 0.000 0.810 118 L CB 0.720 42.708 42.059 -0.118 0.000 1.205 118 L HN 0.686 nan 8.230 nan 0.000 0.422 119 M N 3.275 122.969 119.600 0.156 0.000 2.602 119 M HA 0.670 5.150 4.480 0.001 0.000 0.312 119 M C 0.003 176.442 176.300 0.231 0.000 1.181 119 M CA -0.683 54.726 55.300 0.183 0.000 0.910 119 M CB 2.286 34.943 32.600 0.094 0.000 1.723 119 M HN 0.721 nan 8.290 nan 0.000 0.459 120 G N 1.582 110.364 108.800 -0.030 0.000 2.513 120 G HA2 0.717 4.678 3.960 0.001 0.000 0.317 120 G HA3 0.717 4.678 3.960 0.001 0.000 0.317 120 G C -2.105 172.868 174.900 0.121 0.000 1.277 120 G CA -0.358 44.703 45.100 -0.065 0.000 0.955 120 G HN 0.467 nan 8.290 nan 0.000 0.484 121 L N 2.329 123.699 121.223 0.244 0.000 2.372 121 L HA 0.693 5.034 4.340 0.001 0.000 0.274 121 L C 0.153 176.988 176.870 -0.058 0.000 0.988 121 L CA -0.628 54.205 54.840 -0.012 0.000 0.833 121 L CB 1.036 42.970 42.059 -0.209 0.000 1.236 121 L HN 0.878 nan 8.230 nan 0.000 0.410 122 C N 1.011 120.179 119.300 -0.220 0.000 3.323 122 C HA 0.741 5.202 4.460 0.001 0.000 0.324 122 C C -0.943 173.732 174.990 -0.525 0.000 1.428 122 C CA -1.362 57.433 59.018 -0.372 0.000 1.368 122 C CB 1.428 28.818 27.740 -0.582 0.000 1.731 122 C HN 0.639 nan 8.230 nan 0.000 0.455 123 Y N 0.730 120.865 120.300 -0.276 0.000 2.509 123 Y HA 0.634 5.184 4.550 0.001 0.000 0.341 123 Y C 0.842 176.626 175.900 -0.193 0.000 1.038 123 Y CA -0.937 57.044 58.100 -0.197 0.000 1.089 123 Y CB 1.327 39.663 38.460 -0.207 0.000 1.241 123 Y HN 0.731 nan 8.280 nan 0.000 0.468 124 M N 1.277 120.875 119.600 -0.005 0.000 2.751 124 M HA -0.287 4.193 4.480 0.001 0.000 0.199 124 M C -0.042 176.200 176.300 -0.096 0.000 0.550 124 M CA 1.191 56.465 55.300 -0.044 0.000 0.640 124 M CB -2.335 30.245 32.600 -0.034 0.000 2.351 124 M HN 0.937 nan 8.290 nan 0.000 0.613 125 D N -1.378 118.950 120.400 -0.120 0.000 2.800 125 D HA -0.195 4.445 4.640 0.001 0.000 0.232 125 D C 0.974 177.152 176.300 -0.204 0.000 1.137 125 D CA 1.141 55.061 54.000 -0.134 0.000 0.718 125 D CB -0.301 40.437 40.800 -0.103 0.000 1.084 125 D HN 0.470 nan 8.370 nan 0.000 0.432 126 M N -1.038 118.392 119.600 -0.283 0.000 2.080 126 M HA -0.179 4.302 4.480 0.001 0.000 0.260 126 M C 1.840 177.899 176.300 -0.402 0.000 1.068 126 M CA 1.490 56.560 55.300 -0.383 0.000 1.109 126 M CB -0.707 31.573 32.600 -0.533 0.000 1.342 126 M HN 0.219 nan 8.290 nan 0.000 0.405 127 F N 0.359 120.141 119.950 -0.281 0.000 2.113 127 F HA -0.088 4.439 4.527 0.001 0.000 0.297 127 F C 2.694 178.268 175.800 -0.377 0.000 1.103 127 F CA 1.331 59.172 58.000 -0.266 0.000 1.248 127 F CB -1.457 37.524 39.000 -0.032 0.000 0.999 127 F HN 0.159 nan 8.300 nan 0.000 0.475 128 A N 0.193 122.687 122.820 -0.543 0.000 1.902 128 A HA -0.204 4.116 4.320 0.001 0.000 0.217 128 A C 2.319 179.726 177.584 -0.295 0.000 1.181 128 A CA 1.712 53.263 52.037 -0.810 0.000 0.623 128 A CB -0.717 17.810 19.000 -0.790 0.000 0.818 128 A HN 0.328 nan 8.150 nan 0.000 0.443 129 R N -0.597 119.771 120.500 -0.220 0.000 2.120 129 R HA -0.020 4.321 4.340 0.001 0.000 0.234 129 R C 2.120 178.370 176.300 -0.083 0.000 1.123 129 R CA 1.071 57.094 56.100 -0.130 0.000 0.975 129 R CB -0.358 29.864 30.300 -0.130 0.000 0.866 129 R HN 0.490 nan 8.270 nan 0.000 0.446 130 A N -0.091 122.666 122.820 -0.105 0.000 2.208 130 A HA 0.206 4.526 4.320 0.001 0.000 0.209 130 A C 1.457 179.154 177.584 0.189 0.000 1.161 130 A CA 0.796 52.810 52.037 -0.038 0.000 0.782 130 A CB -0.084 18.726 19.000 -0.316 0.000 0.816 130 A HN 0.447 nan 8.150 nan 0.000 0.477 131 G N -2.912 105.989 108.800 0.168 0.000 2.157 131 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 131 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 131 G C 0.446 175.583 174.900 0.394 0.000 0.979 131 G CA 0.431 45.671 45.100 0.233 0.000 0.650 131 G HN 0.442 nan 8.290 nan 0.000 0.529 132 W N -0.021 121.367 121.300 0.147 0.000 2.595 132 W HA 0.302 4.962 4.660 0.000 0.000 0.257 132 W C 1.944 178.704 176.519 0.402 0.000 1.267 132 W CA 0.825 58.324 57.345 0.257 0.000 1.300 132 W CB -0.509 29.183 29.460 0.386 0.000 1.120 132 W HN 0.405 nan 8.180 nan 0.000 0.618 133 Y N 0.394 120.943 120.300 0.415 0.000 2.352 133 Y HA -0.130 4.421 4.550 0.001 0.000 0.292 133 Y C 2.063 178.069 175.900 0.177 0.000 1.136 133 Y CA 0.652 58.933 58.100 0.302 0.000 1.227 133 Y CB -1.100 37.483 38.460 0.205 0.000 0.991 133 Y HN 0.186 nan 8.280 nan 0.000 0.545 134 E N -0.469 119.912 120.200 0.302 0.000 2.170 134 E HA -0.034 4.316 4.350 0.001 0.000 0.191 134 E C 1.992 178.638 176.600 0.077 0.000 0.981 134 E CA 0.499 56.998 56.400 0.165 0.000 0.830 134 E CB -0.064 29.718 29.700 0.137 0.000 0.775 134 E HN 0.390 nan 8.360 nan 0.000 0.470 135 L N 0.458 121.714 121.223 0.054 0.000 2.307 135 L HA 0.131 4.471 4.340 0.001 0.000 0.211 135 L C 0.948 177.701 176.870 -0.195 0.000 1.099 135 L CA 0.382 55.167 54.840 -0.091 0.000 0.816 135 L CB 0.113 42.060 42.059 -0.187 0.000 0.952 135 L HN -0.008 nan 8.230 nan 0.000 0.455 136 L N -1.027 120.082 121.223 -0.191 0.000 2.333 136 L HA 0.370 4.710 4.340 0.001 0.000 0.263 136 L C -0.808 175.896 176.870 -0.277 0.000 1.014 136 L CA -0.700 53.917 54.840 -0.370 0.000 0.820 136 L CB 2.023 43.637 42.059 -0.741 0.000 1.352 136 L HN -0.248 nan 8.230 nan 0.000 0.421 137 D N 1.111 121.321 120.400 -0.318 0.000 2.557 137 D HA 0.277 4.917 4.640 0.001 0.000 0.236 137 D C -0.668 175.504 176.300 -0.214 0.000 1.154 137 D CA -0.320 53.567 54.000 -0.187 0.000 0.985 137 D CB -0.045 40.669 40.800 -0.142 0.000 1.010 137 D HN 0.040 nan 8.370 nan 0.000 0.516 138 F N 1.152 121.029 119.950 -0.121 0.000 2.518 138 F HA 0.123 4.650 4.527 0.001 0.000 0.359 138 F C 1.898 177.614 175.800 -0.141 0.000 1.118 138 F CA -0.044 57.868 58.000 -0.146 0.000 1.287 138 F CB 0.864 39.748 39.000 -0.194 0.000 1.132 138 F HN 0.211 nan 8.300 nan 0.000 0.587 139 D N 0.829 121.290 120.400 0.102 0.000 2.183 139 D HA -0.030 4.610 4.640 0.001 0.000 0.205 139 D C 0.128 176.424 176.300 -0.006 0.000 0.962 139 D CA 1.068 55.080 54.000 0.019 0.000 0.849 139 D CB 0.393 41.190 40.800 -0.005 0.000 0.978 139 D HN 0.369 nan 8.370 nan 0.000 0.488 140 C N 0.641 119.944 119.300 0.005 0.000 2.891 140 C HA 0.556 5.017 4.460 0.001 0.000 0.342 140 C C -1.302 173.623 174.990 -0.109 0.000 1.126 140 C CA -0.518 58.468 59.018 -0.053 0.000 1.322 140 C CB 0.958 28.678 27.740 -0.033 0.000 1.763 140 C HN -0.077 nan 8.230 nan 0.000 0.491 141 V N 6.202 126.015 119.914 -0.168 0.000 2.656 141 V HA 0.586 4.706 4.120 0.001 0.000 0.307 141 V C -0.448 175.620 176.094 -0.042 0.000 1.051 141 V CA -0.360 61.822 62.300 -0.196 0.000 0.893 141 V CB 1.990 33.613 31.823 -0.333 0.000 0.999 141 V HN 0.776 nan 8.190 nan 0.000 0.426 142 I N 4.077 124.653 120.570 0.011 0.000 2.382 142 I HA 0.441 4.611 4.170 0.001 0.000 0.286 142 I C -0.507 175.644 176.117 0.056 0.000 1.002 142 I CA -0.338 61.017 61.300 0.091 0.000 1.135 142 I CB 1.713 39.774 38.000 0.101 0.000 1.288 142 I HN 0.609 nan 8.210 nan 0.000 0.448 143 N N 5.287 124.033 118.700 0.077 0.000 2.342 143 N HA 0.769 5.509 4.740 0.001 0.000 0.293 143 N C -1.316 174.122 175.510 -0.120 0.000 1.026 143 N CA -0.351 52.663 53.050 -0.059 0.000 0.857 143 N CB 1.922 40.390 38.487 -0.031 0.000 1.256 143 N HN 0.681 nan 8.380 nan 0.000 0.484 144 A N 2.195 124.841 122.820 -0.290 0.000 2.374 144 A HA 0.602 4.923 4.320 0.001 0.000 0.317 144 A C -1.353 176.159 177.584 -0.120 0.000 1.094 144 A CA -0.763 51.102 52.037 -0.287 0.000 0.765 144 A CB 0.924 19.682 19.000 -0.403 0.000 1.268 144 A HN 0.695 nan 8.150 nan 0.000 0.438 145 D N 1.180 121.526 120.400 -0.091 0.000 2.198 145 D HA 0.543 5.183 4.640 0.001 0.000 0.247 145 D C -0.534 175.797 176.300 0.052 0.000 1.010 145 D CA -0.012 53.987 54.000 -0.002 0.000 0.880 145 D CB 1.667 42.438 40.800 -0.049 0.000 1.209 145 D HN 0.280 nan 8.370 nan 0.000 0.451 146 I N 1.687 122.303 120.570 0.076 0.000 2.433 146 I HA 0.300 4.470 4.170 0.001 0.000 0.292 146 I C -0.412 175.723 176.117 0.030 0.000 1.001 146 I CA -0.742 60.598 61.300 0.066 0.000 1.119 146 I CB 1.501 39.535 38.000 0.057 0.000 1.289 146 I HN 0.416 nan 8.210 nan 0.000 0.438 147 D N 3.441 123.858 120.400 0.029 0.000 2.583 147 D HA 0.825 5.466 4.640 0.001 0.000 0.248 147 D C -0.403 175.916 176.300 0.032 0.000 1.209 147 D CA -0.554 53.464 54.000 0.030 0.000 0.848 147 D CB 2.242 43.066 40.800 0.039 0.000 1.431 147 D HN 0.732 nan 8.370 nan 0.000 0.436 148 G N -1.176 107.651 108.800 0.045 0.000 2.570 148 G HA2 0.585 4.546 3.960 0.001 0.000 0.310 148 G HA3 0.585 4.546 3.960 0.001 0.000 0.310 148 G C -1.990 172.982 174.900 0.119 0.000 1.266 148 G CA -0.771 44.324 45.100 -0.010 0.000 0.825 148 G HN 0.776 nan 8.290 nan 0.000 0.483 149 Y N -2.244 118.057 120.300 0.001 0.000 2.625 149 Y HA 0.791 5.341 4.550 0.001 0.000 0.338 149 Y C -0.742 175.157 175.900 -0.002 0.000 1.123 149 Y CA -1.667 56.433 58.100 -0.001 0.000 1.046 149 Y CB 1.368 39.827 38.460 -0.001 0.000 1.299 149 Y HN 0.440 nan 8.280 nan 0.000 0.464 150 V N 3.001 123.000 119.914 0.142 0.000 2.513 150 V HA 0.612 4.733 4.120 0.001 0.000 0.299 150 V C -0.643 175.526 176.094 0.124 0.000 1.035 150 V CA -0.619 61.724 62.300 0.070 0.000 0.889 150 V CB 1.336 33.182 31.823 0.038 0.000 0.988 150 V HN 0.649 nan 8.190 nan 0.000 0.440 151 L N 4.793 126.075 121.223 0.098 0.000 2.354 151 L HA 0.718 5.059 4.340 0.001 0.000 0.264 151 L C -0.093 176.805 176.870 0.047 0.000 1.008 151 L CA -0.512 54.383 54.840 0.091 0.000 0.819 151 L CB 2.003 44.134 42.059 0.120 0.000 1.339 151 L HN 0.481 nan 8.230 nan 0.000 0.420 152 R N -0.304 120.218 120.500 0.036 0.000 2.740 152 R HA 0.744 5.084 4.340 0.001 0.000 0.282 152 R C -0.238 176.073 176.300 0.018 0.000 0.969 152 R CA -0.773 55.340 56.100 0.022 0.000 0.918 152 R CB 2.123 32.433 30.300 0.016 0.000 1.175 152 R HN 0.851 nan 8.270 nan 0.000 0.464 153 G N 0.000 108.808 108.800 0.013 0.000 5.446 153 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 153 G CA 0.000 45.106 45.100 0.010 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925