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 2jca_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSIIGVGIDV AEVERFGAAL ERTPALAGRL FLESELLLPG GERRGVASLA DATA SEQUENCE ARFAAKEALA KALGAPAGLL WTDAEVWVEA GGRPRLRVTG TVAARAAELG DATA SEQUENCE VASWHVSLSH DAGIASAVVI AEG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 S N 2.883 118.573 115.700 -0.017 0.000 2.618 2 S HA 0.729 5.198 4.470 -0.001 0.000 0.277 2 S C -1.260 173.333 174.600 -0.011 0.000 1.138 2 S CA -0.712 57.482 58.200 -0.011 0.000 0.844 2 S CB 1.597 64.789 63.200 -0.014 0.000 1.127 2 S HN 0.645 nan 8.310 nan 0.000 0.474 3 I N 3.538 124.108 120.570 -0.001 0.000 2.452 3 I HA 0.169 4.338 4.170 -0.001 0.000 0.287 3 I C 0.762 176.879 176.117 -0.001 0.000 1.079 3 I CA 0.204 61.508 61.300 0.007 0.000 1.387 3 I CB 0.496 38.505 38.000 0.016 0.000 1.404 3 I HN 0.659 nan 8.210 nan 0.000 0.522 4 I N 4.777 125.343 120.570 -0.008 0.000 2.628 4 I HA 0.183 4.352 4.170 -0.001 0.000 0.255 4 I C 1.161 177.287 176.117 0.015 0.000 1.119 4 I CA 0.343 61.638 61.300 -0.009 0.000 1.448 4 I CB 0.090 38.067 38.000 -0.038 0.000 1.133 4 I HN 0.674 nan 8.210 nan 0.000 0.438 5 G N -0.093 108.729 108.800 0.036 0.000 2.698 5 G HA2 0.522 4.482 3.960 -0.001 0.000 0.293 5 G HA3 0.522 4.482 3.960 -0.001 0.000 0.293 5 G C -2.065 172.880 174.900 0.076 0.000 1.437 5 G CA -0.272 44.862 45.100 0.056 0.000 0.852 5 G HN -0.182 nan 8.290 nan 0.000 0.499 6 V N -0.223 119.729 119.914 0.065 0.000 2.914 6 V HA 0.994 5.113 4.120 -0.001 0.000 0.314 6 V C 0.146 176.275 176.094 0.058 0.000 1.084 6 V CA 0.238 62.578 62.300 0.066 0.000 0.963 6 V CB 2.132 33.982 31.823 0.046 0.000 1.025 6 V HN 1.561 nan 8.190 nan 0.000 0.432 7 G N 4.530 113.362 108.800 0.054 0.000 2.667 7 G HA2 0.734 4.693 3.960 -0.001 0.000 0.298 7 G HA3 0.734 4.693 3.960 -0.001 0.000 0.298 7 G C -1.827 173.081 174.900 0.014 0.000 1.377 7 G CA -0.485 44.634 45.100 0.032 0.000 0.964 7 G HN 0.958 nan 8.290 nan 0.000 0.493 8 I N 0.368 120.939 120.570 0.000 0.000 2.865 8 I HA 0.738 4.907 4.170 -0.001 0.000 0.302 8 I C -2.058 174.042 176.117 -0.028 0.000 1.140 8 I CA -0.916 60.377 61.300 -0.012 0.000 1.021 8 I CB 2.769 40.767 38.000 -0.004 0.000 1.233 8 I HN 0.516 nan 8.210 nan 0.000 0.427 9 D N 4.526 124.899 120.400 -0.044 0.000 2.927 9 D HA 0.609 5.248 4.640 -0.001 0.000 0.219 9 D C -1.856 174.415 176.300 -0.048 0.000 1.248 9 D CA -0.114 53.851 54.000 -0.057 0.000 0.861 9 D CB 2.473 43.204 40.800 -0.114 0.000 1.677 9 D HN 0.241 nan 8.370 nan 0.000 0.511 10 V N 1.799 121.696 119.914 -0.029 0.000 2.623 10 V HA 0.924 5.043 4.120 -0.001 0.000 0.304 10 V C -0.435 175.656 176.094 -0.005 0.000 1.054 10 V CA -0.671 61.618 62.300 -0.017 0.000 0.882 10 V CB 1.362 33.181 31.823 -0.006 0.000 1.002 10 V HN 0.775 nan 8.190 nan 0.000 0.424 11 A N 3.314 126.131 122.820 -0.004 0.000 2.435 11 A HA 0.807 5.126 4.320 -0.001 0.000 0.304 11 A C -0.554 177.049 177.584 0.031 0.000 1.064 11 A CA -0.729 51.320 52.037 0.020 0.000 0.727 11 A CB 1.226 20.234 19.000 0.013 0.000 1.284 11 A HN 0.817 nan 8.150 nan 0.000 0.415 12 E N 1.180 121.412 120.200 0.053 0.000 2.324 12 E HA 0.205 4.554 4.350 -0.001 0.000 0.271 12 E C 0.684 177.336 176.600 0.087 0.000 1.028 12 E CA -0.371 56.065 56.400 0.059 0.000 0.890 12 E CB 1.279 31.012 29.700 0.055 0.000 1.004 12 E HN 0.399 nan 8.360 nan 0.000 0.431 13 V N 3.581 123.540 119.914 0.075 0.000 2.407 13 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 13 V C 2.212 178.380 176.094 0.124 0.000 1.055 13 V CA 2.086 64.447 62.300 0.102 0.000 1.049 13 V CB -0.432 31.432 31.823 0.069 0.000 0.662 13 V HN 0.781 nan 8.190 nan 0.000 0.455 14 E N 0.239 120.487 120.200 0.080 0.000 2.110 14 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 14 E C 2.442 179.078 176.600 0.061 0.000 0.988 14 E CA 1.486 57.922 56.400 0.060 0.000 0.804 14 E CB -0.096 29.628 29.700 0.039 0.000 0.745 14 E HN 0.495 nan 8.360 nan 0.000 0.458 15 R N -0.562 119.985 120.500 0.078 0.000 2.075 15 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 15 R C 2.265 178.619 176.300 0.091 0.000 1.126 15 R CA 1.380 57.522 56.100 0.071 0.000 0.963 15 R CB -0.394 29.952 30.300 0.077 0.000 0.858 15 R HN 0.225 nan 8.270 nan 0.000 0.435 16 F N 0.698 120.641 119.950 -0.012 0.000 2.126 16 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 16 F C 2.009 177.786 175.800 -0.039 0.000 1.096 16 F CA 1.938 59.919 58.000 -0.032 0.000 1.255 16 F CB -0.685 38.312 39.000 -0.005 0.000 0.997 16 F HN 0.117 nan 8.300 nan 0.000 0.479 17 G N -0.548 108.277 108.800 0.042 0.000 2.408 17 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 17 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 17 G C 1.848 176.686 174.900 -0.104 0.000 1.150 17 G CA 0.738 45.806 45.100 -0.053 0.000 0.776 17 G HN 0.594 nan 8.290 nan 0.000 0.542 18 A N 1.349 124.130 122.820 -0.066 0.000 1.883 18 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 18 A C 2.836 180.351 177.584 -0.115 0.000 1.186 18 A CA 2.468 54.464 52.037 -0.068 0.000 0.624 18 A CB -0.902 18.078 19.000 -0.034 0.000 0.822 18 A HN 0.814 nan 8.150 nan 0.000 0.444 19 A N -0.321 122.401 122.820 -0.164 0.000 1.902 19 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 19 A C 2.172 179.599 177.584 -0.261 0.000 1.181 19 A CA 1.525 53.436 52.037 -0.210 0.000 0.623 19 A CB -0.625 18.221 19.000 -0.256 0.000 0.818 19 A HN 0.488 nan 8.150 nan 0.000 0.443 20 L N -0.945 120.062 121.223 -0.360 0.000 2.083 20 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 20 L C 2.676 179.443 176.870 -0.172 0.000 1.083 20 L CA 1.750 56.407 54.840 -0.305 0.000 0.752 20 L CB -0.522 41.327 42.059 -0.351 0.000 0.899 20 L HN 0.569 nan 8.230 nan 0.000 0.433 21 E N 0.544 120.660 120.200 -0.139 0.000 2.047 21 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 21 E C 2.347 178.900 176.600 -0.078 0.000 0.987 21 E CA 0.823 57.169 56.400 -0.090 0.000 0.799 21 E CB 0.127 29.785 29.700 -0.070 0.000 0.752 21 E HN 0.363 nan 8.360 nan 0.000 0.449 22 R N -0.518 119.931 120.500 -0.084 0.000 2.117 22 R HA -0.071 4.268 4.340 -0.001 0.000 0.243 22 R C 0.394 176.655 176.300 -0.066 0.000 1.143 22 R CA 1.394 57.454 56.100 -0.067 0.000 0.968 22 R CB -0.001 30.259 30.300 -0.067 0.000 0.863 22 R HN 0.007 nan 8.270 nan 0.000 0.444 23 T N 0.251 114.753 114.554 -0.085 0.000 3.103 23 T HA 0.199 4.548 4.350 -0.001 0.000 0.352 23 T C -2.322 172.329 174.700 -0.081 0.000 1.048 23 T CA -1.149 60.906 62.100 -0.076 0.000 1.175 23 T CB 2.088 70.906 68.868 -0.082 0.000 1.029 23 T HN -0.109 nan 8.240 nan 0.000 0.498 24 P HA -0.080 nan 4.420 nan 0.000 0.217 24 P C 1.446 178.720 177.300 -0.043 0.000 1.148 24 P CA 0.643 63.712 63.100 -0.052 0.000 0.828 24 P CB 0.183 31.862 31.700 -0.036 0.000 0.783 25 A N -1.110 121.688 122.820 -0.038 0.000 2.119 25 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 25 A C 1.977 179.541 177.584 -0.033 0.000 1.153 25 A CA 0.652 52.675 52.037 -0.025 0.000 0.692 25 A CB -1.392 17.598 19.000 -0.017 0.000 0.799 25 A HN 0.135 nan 8.150 nan 0.000 0.458 26 L N -0.048 121.133 121.223 -0.069 0.000 2.042 26 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 26 L C 2.621 179.439 176.870 -0.087 0.000 1.076 26 L CA 2.121 56.895 54.840 -0.111 0.000 0.749 26 L CB -0.769 41.176 42.059 -0.190 0.000 0.893 26 L HN 0.348 nan 8.230 nan 0.000 0.432 27 A N -0.576 122.227 122.820 -0.029 0.000 1.908 27 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 27 A C 2.278 179.970 177.584 0.181 0.000 1.181 27 A CA 1.741 53.854 52.037 0.127 0.000 0.627 27 A CB -1.556 17.505 19.000 0.102 0.000 0.818 27 A HN 0.537 nan 8.150 nan 0.000 0.445 28 G N -1.413 107.442 108.800 0.091 0.000 2.650 28 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.214 28 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.214 28 G C 1.609 176.551 174.900 0.071 0.000 1.136 28 G CA 0.574 45.730 45.100 0.095 0.000 0.789 28 G HN 0.565 nan 8.290 nan 0.000 0.536 29 R N -0.479 120.041 120.500 0.033 0.000 2.153 29 R HA 0.267 4.606 4.340 -0.001 0.000 0.218 29 R C 2.116 178.447 176.300 0.053 0.000 1.072 29 R CA 0.389 56.519 56.100 0.050 0.000 0.990 29 R CB -0.110 30.216 30.300 0.042 0.000 0.889 29 R HN 0.310 nan 8.270 nan 0.000 0.452 30 L N -0.922 120.216 121.223 -0.141 0.000 2.354 30 L HA 0.227 4.566 4.340 -0.001 0.000 0.212 30 L C -0.219 176.371 176.870 -0.466 0.000 1.091 30 L CA 0.260 54.827 54.840 -0.455 0.000 0.828 30 L CB 0.271 41.658 42.059 -1.121 0.000 0.973 30 L HN -0.010 nan 8.230 nan 0.000 0.461 31 F N -0.437 119.583 119.950 0.117 0.000 2.565 31 F HA 0.469 4.995 4.527 -0.001 0.000 0.313 31 F C -0.160 175.692 175.800 0.087 0.000 1.091 31 F CA -1.116 56.949 58.000 0.109 0.000 0.915 31 F CB 1.316 40.363 39.000 0.079 0.000 1.208 31 F HN -0.324 nan 8.300 nan 0.000 0.453 32 L N 2.571 123.967 121.223 0.289 0.000 2.452 32 L HA 0.226 4.565 4.340 -0.001 0.000 0.267 32 L C 1.671 178.633 176.870 0.152 0.000 1.188 32 L CA 0.149 55.096 54.840 0.177 0.000 0.821 32 L CB 0.352 42.493 42.059 0.137 0.000 1.102 32 L HN 0.549 nan 8.230 nan 0.000 0.470 33 E N 0.632 120.890 120.200 0.097 0.000 2.171 33 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 33 E C 2.070 178.700 176.600 0.051 0.000 0.997 33 E CA 1.555 57.994 56.400 0.064 0.000 0.810 33 E CB -0.261 29.464 29.700 0.043 0.000 0.738 33 E HN 0.820 nan 8.360 nan 0.000 0.467 34 S N 0.588 116.323 115.700 0.058 0.000 2.419 34 S HA -0.158 4.311 4.470 -0.001 0.000 0.233 34 S C 1.747 176.380 174.600 0.054 0.000 1.016 34 S CA 1.153 59.383 58.200 0.050 0.000 0.974 34 S CB -0.163 63.068 63.200 0.051 0.000 0.786 34 S HN 0.296 nan 8.310 nan 0.000 0.492 35 E N 0.779 121.024 120.200 0.074 0.000 2.190 35 E HA 0.198 4.547 4.350 -0.001 0.000 0.191 35 E C 1.939 178.482 176.600 -0.095 0.000 0.978 35 E CA 0.570 56.989 56.400 0.031 0.000 0.839 35 E CB -0.163 29.628 29.700 0.151 0.000 0.787 35 E HN 0.483 nan 8.360 nan 0.000 0.473 36 L N 0.592 121.781 121.223 -0.057 0.000 2.240 36 L HA 0.050 4.389 4.340 -0.001 0.000 0.211 36 L C 0.747 177.571 176.870 -0.078 0.000 1.106 36 L CA 0.416 55.189 54.840 -0.112 0.000 0.793 36 L CB 0.145 42.191 42.059 -0.023 0.000 0.927 36 L HN 0.047 nan 8.230 nan 0.000 0.446 37 L N 1.003 122.205 121.223 -0.036 0.000 2.287 37 L HA 0.338 4.678 4.340 -0.001 0.000 0.287 37 L C -0.228 176.630 176.870 -0.019 0.000 1.022 37 L CA -0.558 54.267 54.840 -0.024 0.000 0.814 37 L CB 1.616 43.671 42.059 -0.007 0.000 1.217 37 L HN 0.023 nan 8.230 nan 0.000 0.420 38 L N 4.410 125.619 121.223 -0.024 0.000 2.483 38 L HA 0.160 4.500 4.340 -0.001 0.000 0.275 38 L C -1.851 175.018 176.870 -0.002 0.000 1.220 38 L CA -1.655 53.178 54.840 -0.013 0.000 0.833 38 L CB -0.064 41.986 42.059 -0.015 0.000 1.102 38 L HN 0.321 nan 8.230 nan 0.000 0.490 39 P HA -0.003 nan 4.420 nan 0.000 0.264 39 P C 0.703 178.005 177.300 0.004 0.000 1.183 39 P CA 1.083 64.188 63.100 0.008 0.000 0.763 39 P CB 0.599 32.307 31.700 0.013 0.000 0.807 40 G N 2.356 111.158 108.800 0.004 0.000 2.268 40 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.240 40 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.240 40 G C 0.854 175.754 174.900 -0.001 0.000 1.010 40 G CA 0.237 45.338 45.100 0.002 0.000 0.618 40 G HN 1.134 nan 8.290 nan 0.000 0.516 41 G N -0.240 108.559 108.800 -0.002 0.000 2.179 41 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.220 41 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 41 G C 0.060 174.955 174.900 -0.008 0.000 0.990 41 G CA 1.260 46.357 45.100 -0.004 0.000 0.646 41 G HN 1.317 nan 8.290 nan 0.000 0.517 42 E N 0.548 120.743 120.200 -0.010 0.000 2.404 42 E HA 0.343 4.692 4.350 -0.001 0.000 0.261 42 E C 0.915 177.502 176.600 -0.022 0.000 1.074 42 E CA -0.691 55.701 56.400 -0.014 0.000 0.917 42 E CB 0.360 30.052 29.700 -0.013 0.000 0.965 42 E HN 0.337 nan 8.360 nan 0.000 0.433 43 R N 3.559 124.043 120.500 -0.028 0.000 2.442 43 R HA 0.023 4.362 4.340 -0.001 0.000 0.291 43 R C 0.018 176.285 176.300 -0.056 0.000 1.069 43 R CA -0.187 55.887 56.100 -0.043 0.000 1.022 43 R CB 0.528 30.803 30.300 -0.042 0.000 0.976 43 R HN 0.562 nan 8.270 nan 0.000 0.443 44 R N 2.579 123.030 120.500 -0.081 0.000 2.583 44 R HA -0.012 4.327 4.340 -0.001 0.000 0.274 44 R C -0.024 176.215 176.300 -0.102 0.000 0.998 44 R CA 0.661 56.701 56.100 -0.100 0.000 1.081 44 R CB 0.349 30.557 30.300 -0.153 0.000 0.940 44 R HN 0.817 nan 8.270 nan 0.000 0.413 45 G N 1.714 110.465 108.800 -0.082 0.000 2.594 45 G HA2 0.130 4.089 3.960 -0.001 0.000 0.243 45 G HA3 0.130 4.089 3.960 -0.001 0.000 0.243 45 G C 1.171 176.023 174.900 -0.079 0.000 1.229 45 G CA -0.190 44.871 45.100 -0.065 0.000 0.843 45 G HN 0.637 nan 8.290 nan 0.000 0.578 46 V N -0.503 119.393 119.914 -0.030 0.000 2.407 46 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 46 V C 2.875 178.970 176.094 0.001 0.000 1.055 46 V CA 2.303 64.626 62.300 0.038 0.000 1.049 46 V CB -1.348 30.518 31.823 0.071 0.000 0.662 46 V HN 0.829 nan 8.190 nan 0.000 0.455 47 A N 0.372 123.140 122.820 -0.086 0.000 1.898 47 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 47 A C 2.588 179.833 177.584 -0.566 0.000 1.181 47 A CA 2.320 54.237 52.037 -0.199 0.000 0.620 47 A CB -1.018 17.949 19.000 -0.056 0.000 0.819 47 A HN 0.626 nan 8.150 nan 0.000 0.442 48 S N -0.563 114.759 115.700 -0.631 0.000 2.383 48 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 48 S C 1.962 176.356 174.600 -0.344 0.000 1.026 48 S CA 1.287 59.108 58.200 -0.632 0.000 0.981 48 S CB -0.491 62.515 63.200 -0.324 0.000 0.818 48 S HN 0.477 nan 8.310 nan 0.000 0.472 49 L N 1.100 122.157 121.223 -0.277 0.000 2.017 49 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 49 L C 3.027 179.778 176.870 -0.198 0.000 1.073 49 L CA 1.290 55.962 54.840 -0.281 0.000 0.745 49 L CB -0.817 41.109 42.059 -0.221 0.000 0.894 49 L HN 0.437 nan 8.230 nan 0.000 0.432 50 A N 0.048 122.654 122.820 -0.356 0.000 1.917 50 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 50 A C 2.500 179.862 177.584 -0.370 0.000 1.182 50 A CA 1.974 53.574 52.037 -0.729 0.000 0.633 50 A CB -0.725 18.022 19.000 -0.422 0.000 0.819 50 A HN 0.443 nan 8.150 nan 0.000 0.448 51 A N -0.531 122.152 122.820 -0.227 0.000 1.930 51 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 51 A C 2.222 179.764 177.584 -0.069 0.000 1.175 51 A CA 1.571 53.542 52.037 -0.110 0.000 0.627 51 A CB -0.400 18.586 19.000 -0.023 0.000 0.815 51 A HN 0.539 nan 8.150 nan 0.000 0.443 52 R N -1.973 118.513 120.500 -0.023 0.000 2.081 52 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 52 R C 1.909 178.298 176.300 0.149 0.000 1.131 52 R CA 1.552 57.711 56.100 0.099 0.000 0.960 52 R CB -0.442 29.972 30.300 0.190 0.000 0.856 52 R HN 0.559 nan 8.270 nan 0.000 0.436 53 F N 1.151 121.097 119.950 -0.006 0.000 2.234 53 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 53 F C 2.097 177.741 175.800 -0.261 0.000 1.087 53 F CA 0.924 58.785 58.000 -0.231 0.000 1.340 53 F CB -0.387 38.361 39.000 -0.420 0.000 1.031 53 F HN -0.007 nan 8.300 nan 0.000 0.500 54 A N 0.448 123.093 122.820 -0.292 0.000 1.908 54 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 54 A C 2.466 179.894 177.584 -0.261 0.000 1.181 54 A CA 1.902 53.763 52.037 -0.295 0.000 0.627 54 A CB -1.559 17.344 19.000 -0.162 0.000 0.818 54 A HN 0.456 nan 8.150 nan 0.000 0.445 55 A N -0.228 122.486 122.820 -0.176 0.000 1.940 55 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 55 A C 2.115 179.599 177.584 -0.167 0.000 1.176 55 A CA 1.850 53.806 52.037 -0.135 0.000 0.631 55 A CB -0.414 18.538 19.000 -0.082 0.000 0.814 55 A HN 0.572 nan 8.150 nan 0.000 0.446 56 K N -0.566 119.704 120.400 -0.217 0.000 2.103 56 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 56 K C 1.909 178.440 176.600 -0.115 0.000 1.052 56 K CA 1.114 57.325 56.287 -0.127 0.000 0.945 56 K CB -0.116 32.357 32.500 -0.046 0.000 0.722 56 K HN 0.454 nan 8.250 nan 0.000 0.443 57 E N 0.849 120.787 120.200 -0.437 0.000 2.077 57 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 57 E C 2.093 178.628 176.600 -0.108 0.000 0.989 57 E CA 1.158 57.386 56.400 -0.287 0.000 0.800 57 E CB -0.094 29.297 29.700 -0.515 0.000 0.746 57 E HN 0.291 nan 8.360 nan 0.000 0.452 58 A N 1.375 124.117 122.820 -0.130 0.000 1.933 58 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 58 A C 2.233 179.797 177.584 -0.033 0.000 1.175 58 A CA 1.116 53.115 52.037 -0.063 0.000 0.628 58 A CB -0.569 18.394 19.000 -0.061 0.000 0.814 58 A HN 0.231 nan 8.150 nan 0.000 0.444 59 L N -0.016 121.165 121.223 -0.071 0.000 2.012 59 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 59 L C 2.654 179.510 176.870 -0.022 0.000 1.073 59 L CA 2.337 57.120 54.840 -0.095 0.000 0.748 59 L CB -0.897 41.024 42.059 -0.230 0.000 0.891 59 L HN 0.347 nan 8.230 nan 0.000 0.431 60 A N -0.507 122.316 122.820 0.004 0.000 1.917 60 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 60 A C 2.341 179.944 177.584 0.033 0.000 1.182 60 A CA 2.334 54.383 52.037 0.019 0.000 0.633 60 A CB -0.592 18.450 19.000 0.069 0.000 0.819 60 A HN 0.568 nan 8.150 nan 0.000 0.448 61 K N -0.481 119.939 120.400 0.035 0.000 2.097 61 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 61 K C 2.253 178.885 176.600 0.054 0.000 1.050 61 K CA 0.947 57.256 56.287 0.037 0.000 0.938 61 K CB -0.298 32.218 32.500 0.026 0.000 0.718 61 K HN 0.434 nan 8.250 nan 0.000 0.442 62 A N 1.181 124.045 122.820 0.074 0.000 1.972 62 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 62 A C 1.867 179.533 177.584 0.137 0.000 1.169 62 A CA 1.227 53.336 52.037 0.120 0.000 0.635 62 A CB -0.490 18.624 19.000 0.189 0.000 0.810 62 A HN 0.187 nan 8.150 nan 0.000 0.446 63 L N -1.094 120.209 121.223 0.133 0.000 2.591 63 L HA 0.226 4.565 4.340 -0.001 0.000 0.228 63 L C 1.471 178.380 176.870 0.065 0.000 1.133 63 L CA 0.446 55.359 54.840 0.122 0.000 0.880 63 L CB -0.219 41.921 42.059 0.134 0.000 1.033 63 L HN 0.553 nan 8.230 nan 0.000 0.450 64 G N 0.174 109.005 108.800 0.052 0.000 2.149 64 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.235 64 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.235 64 G C 0.611 175.524 174.900 0.022 0.000 1.018 64 G CA 0.178 45.298 45.100 0.033 0.000 0.728 64 G HN 0.722 nan 8.290 nan 0.000 0.508 65 A N -1.302 121.529 122.820 0.020 0.000 2.519 65 A HA 0.110 4.429 4.320 -0.001 0.000 0.297 65 A C -0.562 177.019 177.584 -0.006 0.000 1.472 65 A CA 1.313 53.356 52.037 0.010 0.000 0.739 65 A CB -1.395 17.620 19.000 0.025 0.000 1.096 65 A HN 1.502 nan 8.150 nan 0.000 0.414 66 P HA 0.675 nan 4.420 nan 0.000 0.285 66 P C 0.049 177.316 177.300 -0.055 0.000 1.269 66 P CA -0.002 63.081 63.100 -0.028 0.000 0.844 66 P CB 1.111 32.798 31.700 -0.021 0.000 1.094 67 A N 0.551 123.344 122.820 -0.044 0.000 2.477 67 A HA 0.495 4.814 4.320 -0.001 0.000 0.246 67 A C 1.237 178.777 177.584 -0.074 0.000 1.078 67 A CA 0.633 52.637 52.037 -0.055 0.000 0.770 67 A CB -1.166 17.813 19.000 -0.034 0.000 1.011 67 A HN 0.961 nan 8.150 nan 0.000 0.494 68 G N 0.873 109.612 108.800 -0.100 0.000 2.184 68 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.206 68 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.206 68 G C -0.058 174.758 174.900 -0.141 0.000 0.995 68 G CA -0.005 45.035 45.100 -0.101 0.000 0.651 68 G HN 0.867 nan 8.290 nan 0.000 0.511 69 L N 2.022 123.117 121.223 -0.214 0.000 2.261 69 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 69 L C 0.848 177.449 176.870 -0.447 0.000 1.059 69 L CA -0.739 53.931 54.840 -0.283 0.000 0.816 69 L CB 0.841 42.714 42.059 -0.311 0.000 1.191 69 L HN 0.037 nan 8.230 nan 0.000 0.431 70 L N 2.330 123.376 121.223 -0.295 0.000 2.410 70 L HA 0.056 4.395 4.340 -0.001 0.000 0.273 70 L C 0.759 177.484 176.870 -0.241 0.000 1.152 70 L CA -0.047 54.632 54.840 -0.268 0.000 0.855 70 L CB 0.431 42.432 42.059 -0.097 0.000 1.129 70 L HN 0.657 nan 8.230 nan 0.000 0.463 71 W N 0.691 121.996 121.300 0.007 0.000 2.325 71 W HA -0.223 4.437 4.660 -0.000 0.000 0.299 71 W C 2.574 179.090 176.519 -0.004 0.000 1.215 71 W CA 1.093 58.441 57.345 0.006 0.000 1.244 71 W CB -0.557 28.918 29.460 0.024 0.000 1.140 71 W HN 0.718 nan 8.180 nan 0.000 0.523 72 T N -3.139 111.528 114.554 0.189 0.000 3.098 72 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 72 T C 0.855 175.605 174.700 0.084 0.000 1.145 72 T CA 1.179 63.357 62.100 0.130 0.000 1.092 72 T CB -0.295 68.635 68.868 0.102 0.000 0.908 72 T HN -0.034 nan 8.240 nan 0.000 0.526 73 D N 1.695 122.124 120.400 0.050 0.000 2.328 73 D HA 0.435 5.074 4.640 -0.001 0.000 0.226 73 D C 0.343 176.658 176.300 0.025 0.000 1.066 73 D CA 0.084 54.098 54.000 0.022 0.000 0.861 73 D CB 0.270 41.062 40.800 -0.014 0.000 0.912 73 D HN 0.636 nan 8.370 nan 0.000 0.521 74 A N 0.405 123.259 122.820 0.055 0.000 2.374 74 A HA 0.572 4.891 4.320 -0.001 0.000 0.305 74 A C -0.684 176.958 177.584 0.095 0.000 1.053 74 A CA -0.637 51.423 52.037 0.040 0.000 0.726 74 A CB 1.946 20.952 19.000 0.010 0.000 1.229 74 A HN -0.022 nan 8.150 nan 0.000 0.431 75 E N 2.006 122.266 120.200 0.101 0.000 2.224 75 E HA 0.540 4.889 4.350 -0.001 0.000 0.265 75 E C -1.585 175.137 176.600 0.204 0.000 0.878 75 E CA -0.556 55.942 56.400 0.164 0.000 0.759 75 E CB 1.913 31.705 29.700 0.154 0.000 1.164 75 E HN 0.418 nan 8.360 nan 0.000 0.414 76 V N 6.350 126.378 119.914 0.191 0.000 2.385 76 V HA 0.362 4.482 4.120 -0.001 0.000 0.269 76 V C -0.130 176.108 176.094 0.240 0.000 1.043 76 V CA -0.380 62.007 62.300 0.145 0.000 0.906 76 V CB 0.025 31.902 31.823 0.089 0.000 0.995 76 V HN 0.524 nan 8.190 nan 0.000 0.467 77 W N 4.086 125.395 121.300 0.014 0.000 2.902 77 W HA 0.857 5.516 4.660 -0.002 0.000 0.346 77 W C -1.656 174.873 176.519 0.017 0.000 1.139 77 W CA -1.432 55.924 57.345 0.017 0.000 1.139 77 W CB 1.228 30.699 29.460 0.019 0.000 1.439 77 W HN 0.220 nan 8.180 nan 0.000 0.558 78 V N 2.457 122.440 119.914 0.116 0.000 2.409 78 V HA 0.143 4.262 4.120 -0.001 0.000 0.291 78 V C 0.287 176.396 176.094 0.026 0.000 1.020 78 V CA -0.696 61.564 62.300 -0.067 0.000 0.848 78 V CB 1.087 32.912 31.823 0.003 0.000 0.990 78 V HN 0.578 nan 8.190 nan 0.000 0.430 79 E N 4.352 124.431 120.200 -0.201 0.000 2.371 79 E HA 0.633 4.982 4.350 -0.001 0.000 0.257 79 E C 0.271 176.905 176.600 0.056 0.000 1.134 79 E CA -0.561 55.848 56.400 0.014 0.000 0.919 79 E CB 1.031 30.654 29.700 -0.128 0.000 1.025 79 E HN 0.744 nan 8.360 nan 0.000 0.438 80 A N 0.930 123.812 122.820 0.104 0.000 2.584 80 A HA 0.335 4.654 4.320 -0.001 0.000 0.239 80 A C 1.300 178.904 177.584 0.032 0.000 1.043 80 A CA 0.695 52.772 52.037 0.067 0.000 0.756 80 A CB -1.051 17.993 19.000 0.072 0.000 0.963 80 A HN 1.268 nan 8.150 nan 0.000 0.511 81 G N 0.921 109.734 108.800 0.022 0.000 2.217 81 G HA2 0.159 4.119 3.960 -0.001 0.000 0.246 81 G HA3 0.159 4.119 3.960 -0.001 0.000 0.246 81 G C 1.623 176.519 174.900 -0.006 0.000 0.990 81 G CA 0.941 46.045 45.100 0.007 0.000 0.627 81 G HN 2.847 nan 8.290 nan 0.000 0.522 82 G N -0.765 108.027 108.800 -0.013 0.000 2.179 82 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.220 82 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.220 82 G C 0.287 175.155 174.900 -0.055 0.000 0.990 82 G CA 1.092 46.177 45.100 -0.025 0.000 0.646 82 G HN 1.203 nan 8.290 nan 0.000 0.517 83 R N 1.761 122.215 120.500 -0.077 0.000 2.442 83 R HA 0.444 4.783 4.340 -0.001 0.000 0.291 83 R C -2.090 174.096 176.300 -0.189 0.000 1.069 83 R CA -1.114 54.923 56.100 -0.105 0.000 1.022 83 R CB 0.679 30.923 30.300 -0.094 0.000 0.976 83 R HN 0.158 nan 8.270 nan 0.000 0.443 84 P HA 0.239 nan 4.420 nan 0.000 0.277 84 P C -1.094 175.995 177.300 -0.352 0.000 1.240 84 P CA -0.284 62.670 63.100 -0.243 0.000 0.798 84 P CB 1.051 32.670 31.700 -0.135 0.000 0.979 85 R N 1.084 121.246 120.500 -0.564 0.000 2.855 85 R HA 0.640 4.979 4.340 -0.001 0.000 0.266 85 R C -0.804 175.269 176.300 -0.379 0.000 1.034 85 R CA -1.031 54.712 56.100 -0.595 0.000 0.944 85 R CB 1.275 30.861 30.300 -1.191 0.000 1.219 85 R HN 0.453 nan 8.270 nan 0.000 0.474 86 L N 1.579 122.702 121.223 -0.167 0.000 2.372 86 L HA 0.523 4.862 4.340 -0.001 0.000 0.274 86 L C 0.017 176.945 176.870 0.095 0.000 0.988 86 L CA -0.632 54.154 54.840 -0.090 0.000 0.833 86 L CB 1.997 43.825 42.059 -0.384 0.000 1.236 86 L HN 0.331 nan 8.230 nan 0.000 0.410 87 R N 3.595 124.258 120.500 0.271 0.000 2.265 87 R HA 0.652 4.991 4.340 -0.001 0.000 0.319 87 R C -1.015 175.337 176.300 0.086 0.000 1.006 87 R CA -0.506 55.731 56.100 0.228 0.000 0.880 87 R CB 1.401 31.813 30.300 0.186 0.000 1.077 87 R HN 0.459 nan 8.270 nan 0.000 0.454 88 V N 1.189 121.151 119.914 0.081 0.000 2.628 88 V HA 0.777 4.896 4.120 -0.001 0.000 0.306 88 V C -0.318 175.817 176.094 0.068 0.000 1.045 88 V CA -0.426 61.903 62.300 0.048 0.000 0.905 88 V CB 1.629 33.478 31.823 0.044 0.000 0.997 88 V HN 0.975 nan 8.190 nan 0.000 0.436 89 T N 0.282 114.862 114.554 0.043 0.000 2.804 89 T HA 0.852 5.201 4.350 -0.001 0.000 0.290 89 T C 0.886 175.601 174.700 0.024 0.000 1.099 89 T CA 0.138 62.260 62.100 0.035 0.000 1.011 89 T CB 1.037 69.921 68.868 0.025 0.000 1.291 89 T HN 2.289 nan 8.240 nan 0.000 0.523 90 G N 1.536 110.347 108.800 0.018 0.000 2.700 90 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.350 90 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.350 90 G C 1.354 176.255 174.900 0.002 0.000 1.250 90 G CA 2.974 48.078 45.100 0.007 0.000 0.978 90 G HN 1.997 nan 8.290 nan 0.000 0.551 91 T N -1.456 113.089 114.554 -0.015 0.000 2.788 91 T HA 0.026 4.376 4.350 -0.001 0.000 0.268 91 T C 2.336 177.024 174.700 -0.019 0.000 1.044 91 T CA 2.731 64.815 62.100 -0.027 0.000 1.139 91 T CB -0.416 68.417 68.868 -0.059 0.000 0.867 91 T HN 0.680 nan 8.240 nan 0.000 0.454 92 V N 2.048 121.951 119.914 -0.018 0.000 2.379 92 V HA 0.064 4.184 4.120 -0.001 0.000 0.245 92 V C 3.261 179.393 176.094 0.063 0.000 1.044 92 V CA 1.290 63.589 62.300 -0.001 0.000 1.036 92 V CB -1.382 30.424 31.823 -0.029 0.000 0.664 92 V HN 0.653 nan 8.190 nan 0.000 0.453 93 A N 0.266 123.126 122.820 0.067 0.000 1.940 93 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 93 A C 2.421 180.052 177.584 0.079 0.000 1.176 93 A CA 2.152 54.250 52.037 0.101 0.000 0.631 93 A CB -0.737 18.312 19.000 0.082 0.000 0.814 93 A HN 0.559 nan 8.150 nan 0.000 0.446 94 A N -0.086 122.762 122.820 0.046 0.000 1.877 94 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 94 A C 2.175 179.781 177.584 0.035 0.000 1.186 94 A CA 2.142 54.197 52.037 0.031 0.000 0.620 94 A CB -0.460 18.548 19.000 0.014 0.000 0.822 94 A HN 0.482 nan 8.150 nan 0.000 0.443 95 R N 0.310 120.833 120.500 0.039 0.000 2.091 95 R HA -0.056 4.284 4.340 -0.001 0.000 0.238 95 R C 2.062 178.406 176.300 0.073 0.000 1.136 95 R CA 2.067 58.194 56.100 0.044 0.000 0.959 95 R CB -0.863 29.458 30.300 0.034 0.000 0.856 95 R HN 0.393 nan 8.270 nan 0.000 0.437 96 A N 0.223 123.118 122.820 0.126 0.000 1.898 96 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 96 A C 2.405 180.011 177.584 0.036 0.000 1.181 96 A CA 1.556 53.679 52.037 0.143 0.000 0.620 96 A CB -1.091 18.106 19.000 0.329 0.000 0.819 96 A HN 0.485 nan 8.150 nan 0.000 0.442 97 A N -0.038 122.806 122.820 0.040 0.000 1.892 97 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 97 A C 2.049 179.632 177.584 -0.003 0.000 1.188 97 A CA 2.061 54.103 52.037 0.009 0.000 0.631 97 A CB -0.674 18.337 19.000 0.018 0.000 0.822 97 A HN 0.694 nan 8.150 nan 0.000 0.447 98 E N -0.298 119.906 120.200 0.007 0.000 2.110 98 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 98 E C 1.591 178.189 176.600 -0.004 0.000 0.988 98 E CA 0.981 57.382 56.400 0.003 0.000 0.804 98 E CB -0.177 29.528 29.700 0.009 0.000 0.745 98 E HN 0.633 nan 8.360 nan 0.000 0.458 99 L N -0.310 120.911 121.223 -0.003 0.000 2.591 99 L HA 0.172 4.511 4.340 -0.001 0.000 0.228 99 L C 1.263 178.109 176.870 -0.040 0.000 1.133 99 L CA 0.387 55.218 54.840 -0.014 0.000 0.880 99 L CB -0.021 42.038 42.059 -0.001 0.000 1.033 99 L HN 0.409 nan 8.230 nan 0.000 0.450 100 G N 0.822 109.593 108.800 -0.048 0.000 2.198 100 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 100 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 100 G C 0.159 174.987 174.900 -0.121 0.000 1.042 100 G CA 0.035 45.094 45.100 -0.068 0.000 0.791 100 G HN 0.126 nan 8.290 nan 0.000 0.502 101 V N 0.244 120.053 119.914 -0.175 0.000 2.479 101 V HA 0.456 4.575 4.120 -0.001 0.000 0.281 101 V C 1.506 177.388 176.094 -0.354 0.000 1.031 101 V CA 0.896 62.990 62.300 -0.344 0.000 1.038 101 V CB 0.946 32.417 31.823 -0.587 0.000 0.981 101 V HN 0.795 nan 8.190 nan 0.000 0.478 102 A N 4.508 127.129 122.820 -0.330 0.000 1.956 102 A HA 0.360 4.679 4.320 -0.001 0.000 0.212 102 A C 1.004 178.384 177.584 -0.339 0.000 1.188 102 A CA 0.887 52.772 52.037 -0.254 0.000 0.675 102 A CB 0.162 19.069 19.000 -0.156 0.000 0.845 102 A HN 0.984 nan 8.150 nan 0.000 0.455 103 S N -3.051 112.360 115.700 -0.482 0.000 2.588 103 S HA 0.627 5.097 4.470 -0.001 0.000 0.269 103 S C -1.628 172.589 174.600 -0.639 0.000 1.157 103 S CA -0.880 57.024 58.200 -0.493 0.000 0.824 103 S CB 0.428 63.467 63.200 -0.269 0.000 1.126 103 S HN 0.434 nan 8.310 nan 0.000 0.464 104 W N 0.210 121.345 121.300 -0.274 0.000 2.864 104 W HA 0.653 5.313 4.660 -0.001 0.000 0.343 104 W C -0.321 175.896 176.519 -0.505 0.000 1.109 104 W CA -0.553 56.641 57.345 -0.252 0.000 1.192 104 W CB 1.351 30.740 29.460 -0.118 0.000 1.426 104 W HN 0.628 nan 8.180 nan 0.000 0.529 105 H N 1.404 120.621 119.070 0.246 0.000 2.589 105 H HA 0.654 5.210 4.556 -0.002 0.000 0.351 105 H C -1.090 174.291 175.328 0.089 0.000 1.074 105 H CA -0.755 55.364 56.048 0.119 0.000 1.203 105 H CB 2.291 32.093 29.762 0.066 0.000 1.558 105 H HN 0.318 nan 8.280 nan 0.000 0.522 106 V N 2.012 122.002 119.914 0.127 0.000 2.841 106 V HA 0.587 4.706 4.120 -0.001 0.000 0.310 106 V C -0.937 175.166 176.094 0.016 0.000 1.090 106 V CA -0.351 61.975 62.300 0.043 0.000 0.930 106 V CB 2.319 34.123 31.823 -0.032 0.000 1.014 106 V HN 0.800 nan 8.190 nan 0.000 0.425 107 S N 5.622 121.324 115.700 0.003 0.000 2.549 107 S HA 0.884 5.353 4.470 -0.001 0.000 0.280 107 S C -1.283 173.307 174.600 -0.017 0.000 1.109 107 S CA -0.637 57.556 58.200 -0.010 0.000 0.905 107 S CB 1.557 64.755 63.200 -0.004 0.000 1.081 107 S HN 1.049 nan 8.310 nan 0.000 0.477 108 L N 1.433 122.647 121.223 -0.016 0.000 2.359 108 L HA 1.011 5.350 4.340 -0.001 0.000 0.256 108 L C -0.555 176.322 176.870 0.012 0.000 1.026 108 L CA -0.977 53.860 54.840 -0.004 0.000 0.828 108 L CB 1.880 43.937 42.059 -0.003 0.000 1.406 108 L HN 0.750 nan 8.230 nan 0.000 0.413 109 S N -0.877 114.844 115.700 0.034 0.000 2.565 109 S HA 0.834 5.303 4.470 -0.001 0.000 0.269 109 S C -1.373 173.293 174.600 0.111 0.000 1.153 109 S CA -0.636 57.581 58.200 0.029 0.000 0.835 109 S CB 1.775 64.964 63.200 -0.019 0.000 1.122 109 S HN 1.211 nan 8.310 nan 0.000 0.462 110 H N -0.871 118.181 119.070 -0.030 0.000 3.079 110 H HA 0.762 5.317 4.556 -0.002 0.000 0.356 110 H C -1.350 173.966 175.328 -0.018 0.000 1.221 110 H CA -0.761 55.271 56.048 -0.027 0.000 1.185 110 H CB 0.817 30.560 29.762 -0.032 0.000 1.882 110 H HN 0.683 nan 8.280 nan 0.000 0.543 111 D N 1.514 121.929 120.400 0.025 0.000 2.624 111 D HA 0.449 5.088 4.640 -0.001 0.000 0.257 111 D C 1.231 177.600 176.300 0.115 0.000 1.167 111 D CA -0.498 53.508 54.000 0.010 0.000 1.086 111 D CB 0.204 40.996 40.800 -0.013 0.000 1.210 111 D HN 0.660 nan 8.370 nan 0.000 0.631 112 A N -1.037 121.827 122.820 0.074 0.000 2.014 112 A HA 0.207 4.527 4.320 -0.001 0.000 0.218 112 A C 1.871 179.494 177.584 0.065 0.000 1.163 112 A CA 1.722 53.806 52.037 0.078 0.000 0.652 112 A CB -1.146 17.883 19.000 0.048 0.000 0.808 112 A HN 0.615 nan 8.150 nan 0.000 0.449 113 G N -1.332 107.500 108.800 0.052 0.000 2.673 113 G HA2 0.412 4.372 3.960 -0.001 0.000 0.208 113 G HA3 0.412 4.372 3.960 -0.001 0.000 0.208 113 G C 0.389 175.316 174.900 0.046 0.000 1.128 113 G CA 0.122 45.248 45.100 0.043 0.000 0.805 113 G HN 0.347 nan 8.290 nan 0.000 0.526 114 I N 0.732 121.331 120.570 0.048 0.000 2.533 114 I HA 0.611 4.780 4.170 -0.001 0.000 0.290 114 I C -0.590 175.558 176.117 0.053 0.000 1.056 114 I CA -0.994 60.330 61.300 0.040 0.000 1.057 114 I CB 2.479 40.494 38.000 0.026 0.000 1.240 114 I HN 0.061 nan 8.210 nan 0.000 0.423 115 A N 4.317 127.155 122.820 0.030 0.000 2.355 115 A HA 0.943 5.262 4.320 -0.001 0.000 0.324 115 A C -0.483 177.097 177.584 -0.006 0.000 1.117 115 A CA -0.424 51.629 52.037 0.026 0.000 0.785 115 A CB 1.621 20.596 19.000 -0.043 0.000 1.254 115 A HN 0.737 nan 8.150 nan 0.000 0.453 116 S N -0.222 115.476 115.700 -0.003 0.000 2.596 116 S HA 0.936 5.406 4.470 -0.001 0.000 0.270 116 S C -0.660 173.924 174.600 -0.027 0.000 1.155 116 S CA -0.085 58.103 58.200 -0.020 0.000 0.827 116 S CB 1.526 64.721 63.200 -0.009 0.000 1.130 116 S HN 2.503 nan 8.310 nan 0.000 0.467 117 A N 0.195 122.992 122.820 -0.038 0.000 2.608 117 A HA 0.872 5.191 4.320 -0.001 0.000 0.292 117 A C -1.499 176.067 177.584 -0.029 0.000 1.066 117 A CA -0.580 51.435 52.037 -0.038 0.000 0.676 117 A CB 1.344 20.308 19.000 -0.060 0.000 1.277 117 A HN 1.942 nan 8.150 nan 0.000 0.413 118 V N 0.890 120.795 119.914 -0.015 0.000 2.760 118 V HA 0.756 4.875 4.120 -0.001 0.000 0.309 118 V C -1.457 174.649 176.094 0.020 0.000 1.077 118 V CA -0.409 61.892 62.300 0.002 0.000 0.910 118 V CB 1.944 33.773 31.823 0.010 0.000 1.008 118 V HN 1.092 nan 8.190 nan 0.000 0.424 119 V N 7.393 127.330 119.914 0.039 0.000 2.588 119 V HA 0.585 4.704 4.120 -0.001 0.000 0.304 119 V C -0.482 175.695 176.094 0.138 0.000 1.042 119 V CA -0.458 61.894 62.300 0.087 0.000 0.877 119 V CB 1.921 33.778 31.823 0.056 0.000 0.996 119 V HN 0.745 nan 8.190 nan 0.000 0.425 120 I N 3.790 124.481 120.570 0.202 0.000 2.389 120 I HA 0.712 4.881 4.170 -0.001 0.000 0.288 120 I C 0.270 176.542 176.117 0.258 0.000 0.999 120 I CA -0.543 60.880 61.300 0.205 0.000 1.129 120 I CB 1.876 39.987 38.000 0.185 0.000 1.288 120 I HN 0.688 nan 8.210 nan 0.000 0.444 121 A N 6.180 129.116 122.820 0.193 0.000 2.292 121 A HA 0.668 4.987 4.320 -0.001 0.000 0.319 121 A C -0.461 177.097 177.584 -0.043 0.000 1.206 121 A CA -0.388 51.680 52.037 0.051 0.000 0.835 121 A CB 0.747 19.791 19.000 0.074 0.000 1.164 121 A HN 0.753 nan 8.150 nan 0.000 0.505 122 E N 0.566 120.678 120.200 -0.147 0.000 2.288 122 E HA 0.678 5.028 4.350 -0.001 0.000 0.268 122 E C -0.049 176.453 176.600 -0.163 0.000 0.885 122 E CA -0.589 55.756 56.400 -0.091 0.000 0.767 122 E CB 2.497 32.188 29.700 -0.014 0.000 1.220 122 E HN 0.931 nan 8.360 nan 0.000 0.427 123 G N 0.000 108.738 108.800 -0.104 0.000 5.446 123 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 123 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 123 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925