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 2r8y_1_B DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.030 0.000 1.165 8 L CA 0.000 54.852 54.840 0.021 0.000 0.813 8 L CB 0.000 42.073 42.059 0.024 0.000 0.961 9 A N 1.061 123.897 122.820 0.026 0.000 2.331 9 A HA 0.803 5.123 4.320 0.000 0.000 0.283 9 A C 0.563 178.169 177.584 0.037 0.000 1.142 9 A CA 0.416 52.472 52.037 0.031 0.000 0.812 9 A CB 0.232 19.244 19.000 0.021 0.000 1.074 9 A HN 1.904 nan 8.150 nan 0.000 0.497 10 T N -1.743 112.844 114.554 0.055 0.000 2.883 10 T HA 0.326 4.676 4.350 0.000 0.000 0.296 10 T C 0.852 175.577 174.700 0.042 0.000 1.117 10 T CA -0.021 62.123 62.100 0.073 0.000 1.006 10 T CB 0.668 69.620 68.868 0.140 0.000 1.191 10 T HN 1.458 nan 8.240 nan 0.000 0.508 11 C N 0.257 119.540 119.300 -0.029 0.000 2.485 11 C HA 0.233 4.693 4.460 0.000 0.000 0.283 11 C C 1.344 176.134 174.990 -0.333 0.000 1.478 11 C CA -0.182 58.717 59.018 -0.198 0.000 1.741 11 C CB -2.458 25.104 27.740 -0.296 0.000 1.675 11 C HN 0.807 nan 8.230 nan 0.000 0.573 12 Y N 1.709 122.040 120.300 0.052 0.000 2.467 12 Y HA 0.493 5.043 4.550 0.001 0.000 0.250 12 Y C 1.537 177.479 175.900 0.070 0.000 1.155 12 Y CA 0.624 58.764 58.100 0.067 0.000 1.249 12 Y CB -0.062 38.460 38.460 0.103 0.000 1.146 12 Y HN 0.612 nan 8.280 nan 0.000 0.524 13 G N -0.027 108.877 108.800 0.173 0.000 2.423 13 G HA2 -0.055 3.905 3.960 0.000 0.000 0.684 13 G HA3 -0.055 3.905 3.960 0.000 0.000 0.684 13 G C -3.159 171.820 174.900 0.132 0.000 1.309 13 G CA -1.612 43.564 45.100 0.127 0.000 0.950 13 G HN -0.201 nan 8.290 nan 0.000 0.587 14 P HA 0.407 nan 4.420 nan 0.000 0.266 14 P C 0.289 177.659 177.300 0.117 0.000 1.195 14 P CA 0.056 63.208 63.100 0.087 0.000 0.768 14 P CB 1.105 32.844 31.700 0.065 0.000 0.838 15 V N -0.288 119.680 119.914 0.090 0.000 2.914 15 V HA 0.704 4.824 4.120 0.000 0.000 0.314 15 V C 0.004 176.134 176.094 0.060 0.000 1.084 15 V CA -1.058 61.297 62.300 0.092 0.000 0.963 15 V CB 1.648 33.478 31.823 0.012 0.000 1.025 15 V HN 0.590 nan 8.190 nan 0.000 0.432 16 S N 2.556 118.298 115.700 0.070 0.000 2.579 16 S HA 0.492 4.963 4.470 0.000 0.000 0.275 16 S C 1.449 176.066 174.600 0.030 0.000 1.345 16 S CA 0.111 58.341 58.200 0.050 0.000 1.031 16 S CB 1.143 64.378 63.200 0.059 0.000 0.892 16 S HN 1.999 nan 8.310 nan 0.000 0.529 17 A N 1.220 124.055 122.820 0.025 0.000 1.940 17 A HA -0.150 4.170 4.320 0.000 0.000 0.219 17 A C 1.827 179.420 177.584 0.016 0.000 1.176 17 A CA 2.082 54.129 52.037 0.017 0.000 0.631 17 A CB -1.271 17.739 19.000 0.017 0.000 0.814 17 A HN 0.978 nan 8.150 nan 0.000 0.446 18 D N -0.722 119.692 120.400 0.023 0.000 2.117 18 D HA -0.101 4.539 4.640 0.000 0.000 0.198 18 D C 1.812 178.126 176.300 0.023 0.000 0.982 18 D CA 1.414 55.429 54.000 0.026 0.000 0.828 18 D CB -0.101 40.720 40.800 0.034 0.000 0.967 18 D HN 0.133 nan 8.370 nan 0.000 0.464 19 V N 0.315 120.243 119.914 0.025 0.000 2.343 19 V HA -0.227 3.893 4.120 0.000 0.000 0.247 19 V C 2.417 178.489 176.094 -0.037 0.000 1.051 19 V CA 1.686 63.988 62.300 0.004 0.000 1.036 19 V CB -0.465 31.365 31.823 0.012 0.000 0.654 19 V HN 0.273 nan 8.190 nan 0.000 0.451 20 M N 0.529 120.109 119.600 -0.032 0.000 2.117 20 M HA -0.065 4.415 4.480 0.000 0.000 0.262 20 M C 2.075 178.364 176.300 -0.018 0.000 1.065 20 M CA 2.154 57.432 55.300 -0.035 0.000 1.114 20 M CB -0.701 31.887 32.600 -0.021 0.000 1.361 20 M HN 0.266 nan 8.290 nan 0.000 0.408 21 A N -0.260 122.557 122.820 -0.005 0.000 1.902 21 A HA -0.205 4.115 4.320 0.000 0.000 0.217 21 A C 2.157 179.743 177.584 0.003 0.000 1.181 21 A CA 1.984 54.021 52.037 0.001 0.000 0.623 21 A CB -0.658 18.347 19.000 0.007 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.443 22 K N -0.315 120.088 120.400 0.005 0.000 2.057 22 K HA -0.067 4.253 4.320 0.000 0.000 0.207 22 K C 2.270 178.872 176.600 0.003 0.000 1.049 22 K CA 1.180 57.473 56.287 0.010 0.000 0.931 22 K CB -0.326 32.187 32.500 0.021 0.000 0.714 22 K HN 0.439 nan 8.250 nan 0.000 0.440 23 A N 1.531 124.342 122.820 -0.014 0.000 1.969 23 A HA -0.185 4.135 4.320 0.000 0.000 0.218 23 A C 2.085 179.662 177.584 -0.012 0.000 1.169 23 A CA 1.280 53.303 52.037 -0.023 0.000 0.635 23 A CB -0.307 18.658 19.000 -0.059 0.000 0.810 23 A HN 0.248 nan 8.150 nan 0.000 0.445 24 E N 0.631 120.825 120.200 -0.009 0.000 2.153 24 E HA -0.186 4.164 4.350 0.000 0.000 0.194 24 E C 1.073 177.674 176.600 0.001 0.000 0.988 24 E CA 1.314 57.712 56.400 -0.003 0.000 0.811 24 E CB -0.296 29.403 29.700 -0.002 0.000 0.746 24 E HN 0.727 nan 8.360 nan 0.000 0.466 25 N N -0.254 118.449 118.700 0.004 0.000 2.398 25 N HA 0.030 4.770 4.740 0.000 0.000 0.188 25 N C -0.240 175.275 175.510 0.009 0.000 1.122 25 N CA -0.246 52.808 53.050 0.007 0.000 0.866 25 N CB 0.365 38.858 38.487 0.009 0.000 0.970 25 N HN 0.045 nan 8.380 nan 0.000 0.462 26 I N 1.378 121.954 120.570 0.009 0.000 2.436 26 I HA 0.043 4.213 4.170 0.000 0.000 0.289 26 I C 1.120 177.244 176.117 0.011 0.000 1.083 26 I CA 0.430 61.739 61.300 0.014 0.000 1.372 26 I CB 0.923 38.933 38.000 0.016 0.000 1.408 26 I HN 0.143 nan 8.210 nan 0.000 0.516 27 R N 4.441 124.947 120.500 0.011 0.000 2.282 27 R HA 0.278 4.618 4.340 0.000 0.000 0.195 27 R C -0.269 176.036 176.300 0.007 0.000 0.909 27 R CA -0.013 56.090 56.100 0.006 0.000 1.039 27 R CB 0.507 30.806 30.300 -0.001 0.000 1.015 27 R HN 0.450 nan 8.270 nan 0.000 0.513 28 L N 0.790 122.022 121.223 0.015 0.000 2.470 28 L HA 0.449 4.789 4.340 0.000 0.000 0.268 28 L C -1.808 175.083 176.870 0.036 0.000 0.964 28 L CA -0.974 53.877 54.840 0.018 0.000 0.839 28 L CB 1.968 44.030 42.059 0.006 0.000 1.276 28 L HN -0.172 nan 8.230 nan 0.000 0.403 29 L N 6.272 127.511 121.223 0.028 0.000 2.298 29 L HA 0.656 4.996 4.340 0.000 0.000 0.284 29 L C -1.139 175.731 176.870 -0.000 0.000 1.013 29 L CA -0.061 54.791 54.840 0.018 0.000 0.824 29 L CB 1.056 43.120 42.059 0.009 0.000 1.221 29 L HN 0.577 nan 8.230 nan 0.000 0.418 30 I N 6.035 126.586 120.570 -0.032 0.000 2.377 30 I HA 0.411 4.581 4.170 0.000 0.000 0.293 30 I C -0.707 175.179 176.117 -0.385 0.000 0.987 30 I CA -0.569 60.660 61.300 -0.119 0.000 1.185 30 I CB 1.477 39.475 38.000 -0.003 0.000 1.341 30 I HN 0.465 nan 8.210 nan 0.000 0.455 31 L N 4.766 125.806 121.223 -0.305 0.000 2.362 31 L HA 0.442 4.782 4.340 0.000 0.000 0.275 31 L C -0.474 176.244 176.870 -0.252 0.000 0.998 31 L CA -0.777 53.884 54.840 -0.298 0.000 0.820 31 L CB 2.019 44.017 42.059 -0.102 0.000 1.270 31 L HN 0.513 nan 8.230 nan 0.000 0.415 32 D N 1.022 121.277 120.400 -0.242 0.000 2.360 32 D HA 0.237 4.877 4.640 0.000 0.000 0.242 32 D C 0.423 176.742 176.300 0.033 0.000 1.184 32 D CA -0.248 53.737 54.000 -0.025 0.000 0.930 32 D CB 1.696 42.538 40.800 0.070 0.000 1.161 32 D HN 0.176 nan 8.370 nan 0.000 0.447 33 V N 0.595 120.558 119.914 0.081 0.000 2.543 33 V HA 0.039 4.159 4.120 0.000 0.000 0.232 33 V C 0.254 176.398 176.094 0.083 0.000 1.087 33 V CA 0.618 62.989 62.300 0.119 0.000 1.113 33 V CB -0.344 31.577 31.823 0.163 0.000 0.779 33 V HN 0.590 nan 8.190 nan 0.000 0.495 34 D N 1.023 121.462 120.400 0.065 0.000 2.346 34 D HA 0.373 5.013 4.640 0.000 0.000 0.260 34 D C 1.056 177.378 176.300 0.036 0.000 1.252 34 D CA 1.361 55.380 54.000 0.033 0.000 0.895 34 D CB 0.818 41.635 40.800 0.029 0.000 1.097 34 D HN 0.616 nan 8.370 nan 0.000 0.489 35 G N 1.266 110.080 108.800 0.024 0.000 2.176 35 G HA2 -0.282 3.678 3.960 0.000 0.000 0.232 35 G HA3 -0.282 3.678 3.960 0.000 0.000 0.232 35 G C 0.799 175.722 174.900 0.039 0.000 0.986 35 G CA 0.230 45.347 45.100 0.030 0.000 0.643 35 G HN 0.473 nan 8.290 nan 0.000 0.522 36 V N -0.128 119.813 119.914 0.045 0.000 3.134 36 V HA 0.346 4.466 4.120 0.000 0.000 0.222 36 V C 2.338 178.467 176.094 0.059 0.000 1.247 36 V CA 1.189 63.517 62.300 0.047 0.000 1.281 36 V CB -0.162 31.684 31.823 0.039 0.000 1.169 36 V HN 0.188 nan 8.190 nan 0.000 0.512 37 L N 1.187 122.463 121.223 0.087 0.000 2.492 37 L HA 0.153 4.493 4.340 0.000 0.000 0.223 37 L C 0.962 177.897 176.870 0.109 0.000 1.132 37 L CA 0.738 55.669 54.840 0.151 0.000 0.850 37 L CB 0.040 42.259 42.059 0.267 0.000 0.966 37 L HN 0.526 nan 8.230 nan 0.000 0.454 38 S N -2.630 113.084 115.700 0.024 0.000 2.697 38 S HA 0.230 4.700 4.470 0.000 0.000 0.289 38 S C 0.026 174.621 174.600 -0.008 0.000 1.149 38 S CA -0.556 57.616 58.200 -0.046 0.000 0.850 38 S CB 1.532 64.650 63.200 -0.138 0.000 1.151 38 S HN 0.162 nan 8.310 nan 0.000 0.491 39 D N -0.769 119.626 120.400 -0.007 0.000 2.323 39 D HA 0.256 4.896 4.640 0.000 0.000 0.239 39 D C 1.352 177.650 176.300 -0.004 0.000 1.129 39 D CA 0.637 54.639 54.000 0.003 0.000 0.865 39 D CB -0.614 40.193 40.800 0.011 0.000 0.913 39 D HN 1.391 nan 8.370 nan 0.000 0.517 40 G N -0.245 108.548 108.800 -0.011 0.000 2.194 40 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 40 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 40 G C 0.083 174.961 174.900 -0.037 0.000 0.987 40 G CA 0.091 45.183 45.100 -0.014 0.000 0.635 40 G HN 0.397 nan 8.290 nan 0.000 0.520 41 L N 1.649 122.842 121.223 -0.051 0.000 2.371 41 L HA 0.549 4.889 4.340 0.000 0.000 0.272 41 L C 0.306 177.113 176.870 -0.105 0.000 1.124 41 L CA -0.829 53.937 54.840 -0.123 0.000 0.816 41 L CB 0.946 42.892 42.059 -0.189 0.000 1.129 41 L HN -0.028 nan 8.230 nan 0.000 0.448 42 I N 2.976 123.448 120.570 -0.164 0.000 2.389 42 I HA 0.259 4.429 4.170 0.000 0.000 0.288 42 I C -0.484 175.533 176.117 -0.166 0.000 0.999 42 I CA -0.587 60.664 61.300 -0.081 0.000 1.129 42 I CB 1.115 39.086 38.000 -0.048 0.000 1.288 42 I HN 0.358 nan 8.210 nan 0.000 0.444 43 Y N 6.474 126.756 120.300 -0.030 0.000 2.327 43 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 43 Y C 0.375 176.268 175.900 -0.011 0.000 1.035 43 Y CA -0.213 57.875 58.100 -0.020 0.000 1.165 43 Y CB 1.354 39.800 38.460 -0.024 0.000 1.181 43 Y HN 0.410 nan 8.280 nan 0.000 0.494 44 M N 2.645 122.301 119.600 0.094 0.000 2.395 44 M HA 0.613 5.093 4.480 0.000 0.000 0.307 44 M C 0.087 176.423 176.300 0.059 0.000 1.091 44 M CA -0.597 54.739 55.300 0.060 0.000 0.919 44 M CB 2.428 35.039 32.600 0.020 0.000 1.662 44 M HN 0.799 nan 8.290 nan 0.000 0.440 45 G N 0.509 109.340 108.800 0.050 0.000 2.568 45 G HA2 0.346 4.306 3.960 0.000 0.000 0.313 45 G HA3 0.346 4.306 3.960 0.000 0.000 0.313 45 G C 0.101 175.018 174.900 0.028 0.000 1.227 45 G CA -0.577 44.548 45.100 0.041 0.000 0.979 45 G HN 0.723 nan 8.290 nan 0.000 0.486 46 N N -0.238 118.476 118.700 0.023 0.000 2.381 46 N HA -0.088 4.652 4.740 0.000 0.000 0.182 46 N C 1.236 176.755 175.510 0.016 0.000 1.025 46 N CA 0.763 53.823 53.050 0.017 0.000 0.888 46 N CB 0.070 38.566 38.487 0.015 0.000 0.965 46 N HN 0.580 nan 8.380 nan 0.000 0.438 47 N N -0.557 118.153 118.700 0.018 0.000 2.276 47 N HA 0.191 4.931 4.740 0.000 0.000 0.212 47 N C 0.697 176.217 175.510 0.018 0.000 1.127 47 N CA 0.257 53.317 53.050 0.016 0.000 0.834 47 N CB 0.729 39.225 38.487 0.015 0.000 1.014 47 N HN 0.134 nan 8.380 nan 0.000 0.491 48 G N 0.912 109.724 108.800 0.020 0.000 2.176 48 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 48 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 48 G C -0.189 174.727 174.900 0.027 0.000 0.979 48 G CA -0.199 44.914 45.100 0.022 0.000 0.641 48 G HN 0.372 nan 8.290 nan 0.000 0.530 49 E N 0.577 120.795 120.200 0.029 0.000 2.437 49 E HA 0.468 4.818 4.350 0.000 0.000 0.263 49 E C 0.401 177.029 176.600 0.047 0.000 1.030 49 E CA 0.599 57.020 56.400 0.035 0.000 0.934 49 E CB 0.718 30.439 29.700 0.034 0.000 0.943 49 E HN 0.528 nan 8.360 nan 0.000 0.444 50 E N 2.161 122.392 120.200 0.051 0.000 2.308 50 E HA 0.401 4.751 4.350 0.000 0.000 0.275 50 E C -1.477 175.165 176.600 0.071 0.000 0.890 50 E CA -0.532 55.909 56.400 0.068 0.000 0.754 50 E CB 0.903 30.638 29.700 0.059 0.000 1.207 50 E HN 0.391 nan 8.360 nan 0.000 0.426 51 L N 2.879 124.162 121.223 0.100 0.000 2.333 51 L HA 0.657 4.997 4.340 0.000 0.000 0.263 51 L C -0.384 176.533 176.870 0.078 0.000 1.014 51 L CA -0.949 53.921 54.840 0.051 0.000 0.820 51 L CB 2.203 44.226 42.059 -0.060 0.000 1.352 51 L HN 0.420 nan 8.230 nan 0.000 0.421 52 K N 0.774 121.161 120.400 -0.022 0.000 2.469 52 K HA 0.805 5.125 4.320 0.000 0.000 0.254 52 K C -1.565 174.832 176.600 -0.340 0.000 0.939 52 K CA -0.627 55.566 56.287 -0.158 0.000 0.812 52 K CB 2.499 34.833 32.500 -0.277 0.000 1.301 52 K HN 0.693 nan 8.250 nan 0.000 0.433 53 A N 3.552 126.140 122.820 -0.386 0.000 2.287 53 A HA 0.669 4.989 4.320 0.000 0.000 0.317 53 A C -1.259 176.054 177.584 -0.453 0.000 1.220 53 A CA -0.545 51.308 52.037 -0.307 0.000 0.835 53 A CB 0.023 18.942 19.000 -0.135 0.000 1.180 53 A HN 0.529 nan 8.150 nan 0.000 0.500 54 F N 0.727 120.691 119.950 0.024 0.000 2.497 54 F HA 0.465 4.992 4.527 -0.000 0.000 0.331 54 F C 0.600 176.416 175.800 0.027 0.000 1.060 54 F CA -0.654 57.362 58.000 0.028 0.000 0.989 54 F CB 1.897 40.912 39.000 0.025 0.000 1.245 54 F HN 0.651 nan 8.300 nan 0.000 0.486 55 N N -0.109 118.726 118.700 0.225 0.000 2.408 55 N HA 0.349 5.089 4.740 0.000 0.000 0.280 55 N C 0.704 176.293 175.510 0.132 0.000 1.002 55 N CA -0.566 52.567 53.050 0.137 0.000 0.907 55 N CB 1.654 40.204 38.487 0.106 0.000 1.161 55 N HN 0.558 nan 8.380 nan 0.000 0.488 56 V N 2.154 122.132 119.914 0.106 0.000 2.594 56 V HA -0.136 3.984 4.120 0.000 0.000 0.253 56 V C 1.964 178.126 176.094 0.115 0.000 1.069 56 V CA 1.188 63.547 62.300 0.099 0.000 1.082 56 V CB -0.524 31.347 31.823 0.079 0.000 0.680 56 V HN 0.681 nan 8.190 nan 0.000 0.469 57 R N 0.476 121.036 120.500 0.100 0.000 2.115 57 R HA -0.085 4.255 4.340 0.000 0.000 0.230 57 R C 2.010 178.396 176.300 0.144 0.000 1.111 57 R CA 1.615 57.776 56.100 0.103 0.000 0.976 57 R CB -0.562 29.781 30.300 0.071 0.000 0.870 57 R HN 0.595 nan 8.270 nan 0.000 0.445 58 D N -0.188 120.288 120.400 0.127 0.000 2.149 58 D HA -0.062 4.578 4.640 0.000 0.000 0.201 58 D C 1.894 178.261 176.300 0.111 0.000 0.972 58 D CA 1.289 55.360 54.000 0.118 0.000 0.835 58 D CB -0.406 40.460 40.800 0.110 0.000 0.966 58 D HN 0.308 nan 8.370 nan 0.000 0.476 59 G N 0.119 108.983 108.800 0.106 0.000 2.446 59 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 59 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 59 G C 1.610 176.565 174.900 0.092 0.000 1.168 59 G CA 0.747 45.890 45.100 0.071 0.000 0.771 59 G HN 0.283 nan 8.290 nan 0.000 0.551 60 Y N 1.905 122.219 120.300 0.023 0.000 2.128 60 Y HA -0.087 4.463 4.550 0.000 0.000 0.284 60 Y C 2.817 178.732 175.900 0.026 0.000 1.154 60 Y CA 1.816 59.931 58.100 0.024 0.000 1.149 60 Y CB -0.524 37.954 38.460 0.031 0.000 0.976 60 Y HN 0.137 nan 8.280 nan 0.000 0.505 61 G N 0.188 109.127 108.800 0.231 0.000 2.421 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 61 G C 1.728 176.649 174.900 0.034 0.000 1.171 61 G CA 1.340 46.527 45.100 0.145 0.000 0.775 61 G HN 0.494 nan 8.290 nan 0.000 0.543 62 I N 0.105 120.689 120.570 0.023 0.000 2.226 62 I HA -0.139 4.031 4.170 0.000 0.000 0.245 62 I C 2.967 179.057 176.117 -0.045 0.000 1.100 62 I CA 0.726 62.022 61.300 -0.007 0.000 1.374 62 I CB -0.099 37.898 38.000 -0.006 0.000 1.057 62 I HN -0.008 nan 8.210 nan 0.000 0.413 63 R N 0.180 120.629 120.500 -0.084 0.000 2.096 63 R HA -0.130 4.210 4.340 0.000 0.000 0.235 63 R C 2.348 178.552 176.300 -0.161 0.000 1.127 63 R CA 1.303 57.324 56.100 -0.133 0.000 0.968 63 R CB -1.437 28.752 30.300 -0.186 0.000 0.861 63 R HN 0.416 nan 8.270 nan 0.000 0.440 64 C N 0.195 119.374 119.300 -0.202 0.000 2.436 64 C HA -0.064 4.396 4.460 0.000 0.000 0.277 64 C C 2.887 177.836 174.990 -0.067 0.000 1.241 64 C CA 0.798 59.724 59.018 -0.153 0.000 1.721 64 C CB -1.150 26.521 27.740 -0.115 0.000 2.043 64 C HN 0.560 nan 8.230 nan 0.000 0.472 65 A N 0.414 123.211 122.820 -0.039 0.000 1.873 65 A HA -0.173 4.147 4.320 0.000 0.000 0.218 65 A C 2.050 179.621 177.584 -0.020 0.000 1.193 65 A CA 1.759 53.786 52.037 -0.016 0.000 0.629 65 A CB -0.760 18.238 19.000 -0.003 0.000 0.826 65 A HN 0.636 nan 8.150 nan 0.000 0.447 66 L N -0.151 121.055 121.223 -0.029 0.000 2.362 66 L HA -0.082 4.258 4.340 0.000 0.000 0.219 66 L C 2.219 179.071 176.870 -0.030 0.000 1.134 66 L CA 1.478 56.303 54.840 -0.024 0.000 0.807 66 L CB -0.388 41.655 42.059 -0.028 0.000 0.927 66 L HN 0.665 nan 8.230 nan 0.000 0.447 67 T N -6.780 107.748 114.554 -0.043 0.000 3.092 67 T HA 0.149 4.499 4.350 0.000 0.000 0.258 67 T C 0.997 175.678 174.700 -0.031 0.000 1.031 67 T CA -0.104 61.971 62.100 -0.042 0.000 0.925 67 T CB 0.415 69.248 68.868 -0.060 0.000 1.036 67 T HN 0.008 nan 8.240 nan 0.000 0.544 68 S N 1.886 117.572 115.700 -0.025 0.000 2.809 68 S HA 0.315 4.785 4.470 0.000 0.000 0.248 68 S C -0.173 174.423 174.600 -0.007 0.000 1.071 68 S CA -0.356 57.835 58.200 -0.015 0.000 1.059 68 S CB -0.103 63.090 63.200 -0.013 0.000 0.923 68 S HN 0.554 nan 8.310 nan 0.000 0.516 69 D N 1.360 121.756 120.400 -0.007 0.000 2.775 69 D HA -0.174 4.466 4.640 0.000 0.000 0.235 69 D C -0.745 175.556 176.300 0.002 0.000 1.120 69 D CA 0.634 54.633 54.000 -0.001 0.000 0.708 69 D CB -1.523 39.276 40.800 -0.001 0.000 1.084 69 D HN 0.511 nan 8.370 nan 0.000 0.434 70 I N 0.740 121.312 120.570 0.003 0.000 2.439 70 I HA 0.228 4.398 4.170 0.000 0.000 0.285 70 I C 0.623 176.748 176.117 0.013 0.000 1.021 70 I CA -0.941 60.364 61.300 0.007 0.000 1.091 70 I CB 1.627 39.631 38.000 0.007 0.000 1.242 70 I HN -0.104 nan 8.210 nan 0.000 0.439 71 E N 4.717 124.928 120.200 0.019 0.000 2.390 71 E HA 0.390 4.740 4.350 0.000 0.000 0.261 71 E C -0.968 175.656 176.600 0.040 0.000 1.076 71 E CA -0.120 56.302 56.400 0.037 0.000 0.905 71 E CB 2.053 31.774 29.700 0.036 0.000 0.984 71 E HN 0.228 nan 8.360 nan 0.000 0.427 72 V N 1.581 121.534 119.914 0.064 0.000 2.577 72 V HA 0.658 4.778 4.120 0.000 0.000 0.303 72 V C -0.248 175.905 176.094 0.098 0.000 1.042 72 V CA -0.670 61.662 62.300 0.054 0.000 0.872 72 V CB 1.593 33.433 31.823 0.029 0.000 0.998 72 V HN 0.759 nan 8.190 nan 0.000 0.423 73 A N 5.116 127.989 122.820 0.089 0.000 2.479 73 A HA 0.989 5.309 4.320 0.000 0.000 0.296 73 A C -1.258 176.389 177.584 0.105 0.000 1.121 73 A CA -0.656 51.470 52.037 0.149 0.000 0.743 73 A CB 1.657 20.773 19.000 0.193 0.000 1.323 73 A HN 0.718 nan 8.150 nan 0.000 0.415 74 I N 0.658 121.323 120.570 0.158 0.000 2.498 74 I HA 0.463 4.633 4.170 0.000 0.000 0.290 74 I C -1.186 175.057 176.117 0.209 0.000 1.032 74 I CA -0.259 61.113 61.300 0.119 0.000 1.073 74 I CB 1.979 40.032 38.000 0.089 0.000 1.251 74 I HN 0.474 nan 8.210 nan 0.000 0.426 75 I N 4.818 125.478 120.570 0.150 0.000 2.439 75 I HA 0.392 4.562 4.170 0.000 0.000 0.285 75 I C -0.408 175.804 176.117 0.158 0.000 1.021 75 I CA -0.292 61.124 61.300 0.193 0.000 1.091 75 I CB 2.096 40.205 38.000 0.182 0.000 1.242 75 I HN 0.438 nan 8.210 nan 0.000 0.439 76 T N 2.944 117.591 114.554 0.154 0.000 2.893 76 T HA 0.467 4.817 4.350 0.000 0.000 0.293 76 T C 0.964 175.730 174.700 0.110 0.000 1.027 76 T CA -0.198 61.977 62.100 0.125 0.000 0.988 76 T CB 1.771 70.710 68.868 0.117 0.000 1.043 76 T HN 0.729 nan 8.240 nan 0.000 0.461 77 G N 2.964 111.818 108.800 0.090 0.000 2.421 77 G HA2 0.052 4.012 3.960 0.000 0.000 0.217 77 G HA3 0.052 4.012 3.960 0.000 0.000 0.217 77 G C 0.797 175.736 174.900 0.065 0.000 1.143 77 G CA 0.294 45.437 45.100 0.072 0.000 0.784 77 G HN 0.640 nan 8.290 nan 0.000 0.541 78 R N -0.309 120.231 120.500 0.066 0.000 2.583 78 R HA 0.541 4.881 4.340 0.000 0.000 0.268 78 R C -0.338 176.002 176.300 0.067 0.000 1.101 78 R CA -0.313 55.823 56.100 0.059 0.000 1.180 78 R CB 0.654 30.987 30.300 0.055 0.000 1.128 78 R HN 0.071 nan 8.270 nan 0.000 0.568 79 K N 0.318 120.753 120.400 0.059 0.000 2.535 79 K HA 0.558 4.878 4.320 0.000 0.000 0.250 79 K C -2.089 174.544 176.600 0.055 0.000 0.948 79 K CA -0.457 55.865 56.287 0.059 0.000 0.796 79 K CB 1.943 34.473 32.500 0.051 0.000 1.216 79 K HN 0.692 nan 8.250 nan 0.000 0.432 80 A N 3.332 126.189 122.820 0.062 0.000 2.547 80 A HA 0.291 4.611 4.320 0.000 0.000 0.297 80 A C -0.047 177.572 177.584 0.059 0.000 1.056 80 A CA -0.703 51.371 52.037 0.062 0.000 0.688 80 A CB 1.764 20.810 19.000 0.077 0.000 1.282 80 A HN 0.840 nan 8.150 nan 0.000 0.400 81 K N 1.548 121.975 120.400 0.046 0.000 2.152 81 K HA -0.163 4.157 4.320 0.000 0.000 0.206 81 K C 1.603 178.232 176.600 0.047 0.000 1.048 81 K CA 2.576 58.884 56.287 0.036 0.000 0.933 81 K CB -0.700 31.815 32.500 0.026 0.000 0.721 81 K HN 0.947 nan 8.250 nan 0.000 0.447 82 L N -1.653 119.615 121.223 0.075 0.000 2.127 82 L HA -0.074 4.266 4.340 0.000 0.000 0.211 82 L C 1.801 178.749 176.870 0.130 0.000 1.089 82 L CA 1.439 56.345 54.840 0.111 0.000 0.757 82 L CB -0.915 41.235 42.059 0.152 0.000 0.899 82 L HN -0.067 nan 8.230 nan 0.000 0.434 83 V N 0.375 120.372 119.914 0.138 0.000 2.379 83 V HA -0.186 3.934 4.120 0.000 0.000 0.245 83 V C 2.658 178.752 176.094 -0.000 0.000 1.044 83 V CA 1.943 64.313 62.300 0.117 0.000 1.036 83 V CB -0.740 31.174 31.823 0.153 0.000 0.664 83 V HN 0.529 nan 8.190 nan 0.000 0.453 84 E N 0.227 120.430 120.200 0.005 0.000 2.058 84 E HA -0.269 4.081 4.350 0.000 0.000 0.194 84 E C 1.950 178.520 176.600 -0.050 0.000 0.997 84 E CA 1.653 58.036 56.400 -0.028 0.000 0.801 84 E CB -0.269 29.420 29.700 -0.019 0.000 0.746 84 E HN 0.590 nan 8.360 nan 0.000 0.450 85 D N 0.239 120.618 120.400 -0.035 0.000 2.123 85 D HA -0.162 4.478 4.640 0.000 0.000 0.196 85 D C 1.957 178.196 176.300 -0.101 0.000 0.992 85 D CA 0.982 54.954 54.000 -0.047 0.000 0.833 85 D CB -0.211 40.581 40.800 -0.013 0.000 0.954 85 D HN -0.047 nan 8.370 nan 0.000 0.455 86 R N 0.669 121.065 120.500 -0.173 0.000 2.083 86 R HA -0.085 4.255 4.340 0.000 0.000 0.237 86 R C 2.207 178.342 176.300 -0.275 0.000 1.137 86 R CA 1.373 57.252 56.100 -0.368 0.000 0.951 86 R CB -1.064 28.674 30.300 -0.937 0.000 0.851 86 R HN 0.193 nan 8.270 nan 0.000 0.434 87 C N -0.157 119.022 119.300 -0.201 0.000 2.413 87 C HA -0.025 4.435 4.460 0.000 0.000 0.276 87 C C 2.775 177.699 174.990 -0.111 0.000 1.248 87 C CA 0.823 59.759 59.018 -0.138 0.000 1.742 87 C CB -1.345 26.336 27.740 -0.097 0.000 2.017 87 C HN 0.680 nan 8.230 nan 0.000 0.481 88 A N 0.044 122.805 122.820 -0.099 0.000 1.902 88 A HA -0.180 4.140 4.320 0.000 0.000 0.217 88 A C 2.185 179.724 177.584 -0.076 0.000 1.181 88 A CA 2.467 54.457 52.037 -0.079 0.000 0.623 88 A CB -1.107 17.854 19.000 -0.064 0.000 0.818 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 T N 0.348 114.849 114.554 -0.088 0.000 2.720 89 T HA -0.097 4.253 4.350 0.000 0.000 0.268 89 T C 1.563 176.218 174.700 -0.074 0.000 1.037 89 T CA 1.611 63.666 62.100 -0.077 0.000 1.144 89 T CB -0.300 68.515 68.868 -0.089 0.000 0.864 89 T HN 0.384 nan 8.240 nan 0.000 0.444 90 L N -0.125 121.043 121.223 -0.092 0.000 2.567 90 L HA 0.302 4.642 4.340 0.000 0.000 0.225 90 L C 1.744 178.574 176.870 -0.066 0.000 1.119 90 L CA 0.244 55.037 54.840 -0.079 0.000 0.871 90 L CB -0.240 41.764 42.059 -0.092 0.000 1.036 90 L HN 0.467 nan 8.230 nan 0.000 0.459 91 G N 1.514 110.274 108.800 -0.068 0.000 2.198 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 91 G C 0.097 174.962 174.900 -0.059 0.000 1.042 91 G CA -0.197 44.866 45.100 -0.061 0.000 0.791 91 G HN 0.294 nan 8.290 nan 0.000 0.502 92 I N 1.405 121.936 120.570 -0.064 0.000 2.352 92 I HA 0.288 4.458 4.170 0.000 0.000 0.290 92 I C 1.696 177.760 176.117 -0.089 0.000 1.036 92 I CA 0.498 61.768 61.300 -0.050 0.000 1.336 92 I CB 1.270 39.247 38.000 -0.038 0.000 1.407 92 I HN 0.267 nan 8.210 nan 0.000 0.497 93 T N 0.349 114.821 114.554 -0.136 0.000 3.054 93 T HA 0.192 4.542 4.350 0.000 0.000 0.255 93 T C 0.268 174.673 174.700 -0.490 0.000 1.035 93 T CA -0.020 61.899 62.100 -0.301 0.000 0.941 93 T CB -0.268 68.385 68.868 -0.357 0.000 1.026 93 T HN 0.500 nan 8.240 nan 0.000 0.533 94 H N 0.823 119.874 119.070 -0.032 0.000 2.762 94 H HA 0.684 5.240 4.556 0.000 0.000 0.310 94 H C -1.285 174.027 175.328 -0.027 0.000 1.004 94 H CA -0.826 55.202 56.048 -0.034 0.000 1.267 94 H CB 1.463 31.272 29.762 0.078 0.000 1.437 94 H HN 0.117 nan 8.280 nan 0.000 0.498 95 L N 3.979 125.143 121.223 -0.098 0.000 2.439 95 L HA 0.428 4.768 4.340 0.000 0.000 0.270 95 L C -1.958 174.790 176.870 -0.204 0.000 0.972 95 L CA -0.696 54.117 54.840 -0.047 0.000 0.836 95 L CB 0.695 42.722 42.059 -0.053 0.000 1.255 95 L HN 0.469 nan 8.230 nan 0.000 0.404 96 Y N 3.732 124.075 120.300 0.072 0.000 2.345 96 Y HA 0.619 5.169 4.550 -0.000 0.000 0.331 96 Y C 0.073 176.012 175.900 0.065 0.000 0.959 96 Y CA -0.495 57.646 58.100 0.069 0.000 1.204 96 Y CB 1.520 40.029 38.460 0.082 0.000 1.135 96 Y HN 0.532 nan 8.280 nan 0.000 0.477 97 Q N 0.641 120.536 119.800 0.159 0.000 2.297 97 Q HA 0.555 4.895 4.340 0.000 0.000 0.269 97 Q C 0.623 176.689 176.000 0.110 0.000 1.051 97 Q CA -0.472 55.404 55.803 0.121 0.000 0.869 97 Q CB 2.151 30.937 28.738 0.080 0.000 1.346 97 Q HN 0.970 nan 8.270 nan 0.000 0.457 98 G N 1.058 109.912 108.800 0.090 0.000 2.153 98 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 98 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 98 G C -0.071 174.875 174.900 0.077 0.000 0.994 98 G CA 0.633 45.777 45.100 0.074 0.000 0.698 98 G HN 0.437 nan 8.290 nan 0.000 0.521 99 Q N 0.118 119.973 119.800 0.093 0.000 2.394 99 Q HA 0.723 5.063 4.340 0.000 0.000 0.259 99 Q C 1.039 177.079 176.000 0.066 0.000 1.021 99 Q CA 0.055 55.909 55.803 0.085 0.000 0.805 99 Q CB 1.150 29.956 28.738 0.114 0.000 1.226 99 Q HN 0.087 nan 8.270 nan 0.000 0.476 100 S N 2.474 118.203 115.700 0.047 0.000 2.503 100 S HA 0.085 4.555 4.470 0.000 0.000 0.215 100 S C 0.421 175.032 174.600 0.019 0.000 1.003 100 S CA -0.115 58.106 58.200 0.035 0.000 0.910 100 S CB 0.180 63.397 63.200 0.028 0.000 0.790 100 S HN 0.569 nan 8.310 nan 0.000 0.514 101 N N 2.316 121.026 118.700 0.017 0.000 2.868 101 N HA 0.180 4.920 4.740 0.000 0.000 0.252 101 N C 0.559 176.067 175.510 -0.002 0.000 1.130 101 N CA -0.008 53.043 53.050 0.001 0.000 1.026 101 N CB 0.193 38.683 38.487 0.005 0.000 1.335 101 N HN 0.187 nan 8.380 nan 0.000 0.516 102 K N 1.515 121.905 120.400 -0.018 0.000 2.283 102 K HA -0.002 4.318 4.320 0.000 0.000 0.202 102 K C 1.467 178.050 176.600 -0.028 0.000 1.048 102 K CA 0.629 56.905 56.287 -0.018 0.000 0.948 102 K CB 0.273 32.760 32.500 -0.023 0.000 0.742 102 K HN 0.442 nan 8.250 nan 0.000 0.458 103 L N 0.919 122.115 121.223 -0.045 0.000 2.127 103 L HA -0.198 4.142 4.340 0.000 0.000 0.211 103 L C 2.185 179.087 176.870 0.054 0.000 1.089 103 L CA 1.022 55.871 54.840 0.014 0.000 0.757 103 L CB -0.393 41.653 42.059 -0.023 0.000 0.899 103 L HN 0.178 nan 8.230 nan 0.000 0.434 104 I N -0.314 120.262 120.570 0.009 0.000 2.113 104 I HA -0.312 3.858 4.170 0.000 0.000 0.238 104 I C 2.804 178.891 176.117 -0.051 0.000 1.070 104 I CA 1.372 62.671 61.300 -0.002 0.000 1.332 104 I CB -0.536 37.471 38.000 0.011 0.000 1.044 104 I HN 0.200 nan 8.210 nan 0.000 0.402 105 A N 0.495 123.243 122.820 -0.120 0.000 1.902 105 A HA -0.262 4.058 4.320 0.000 0.000 0.217 105 A C 2.312 179.640 177.584 -0.425 0.000 1.181 105 A CA 1.475 53.239 52.037 -0.455 0.000 0.623 105 A CB -1.125 17.530 19.000 -0.575 0.000 0.818 105 A HN 0.472 nan 8.150 nan 0.000 0.443 106 F N 1.064 120.831 119.950 -0.305 0.000 2.065 106 F HA -0.253 4.274 4.527 0.000 0.000 0.298 106 F C 2.682 178.385 175.800 -0.161 0.000 1.112 106 F CA 2.059 59.938 58.000 -0.202 0.000 1.212 106 F CB -0.160 38.755 39.000 -0.142 0.000 0.975 106 F HN 0.226 nan 8.300 nan 0.000 0.476 107 S N -0.252 115.357 115.700 -0.151 0.000 2.359 107 S HA -0.291 4.179 4.470 0.000 0.000 0.224 107 S C 1.558 176.042 174.600 -0.193 0.000 1.035 107 S CA 1.730 59.802 58.200 -0.212 0.000 1.018 107 S CB -0.618 62.537 63.200 -0.075 0.000 0.876 107 S HN 0.587 nan 8.310 nan 0.000 0.448 108 D N 0.931 121.251 120.400 -0.133 0.000 2.104 108 D HA -0.077 4.563 4.640 0.000 0.000 0.194 108 D C 1.929 178.200 176.300 -0.048 0.000 0.994 108 D CA 0.901 54.872 54.000 -0.049 0.000 0.830 108 D CB -0.216 40.614 40.800 0.050 0.000 0.959 108 D HN 0.225 nan 8.370 nan 0.000 0.452 109 L N 0.073 121.221 121.223 -0.126 0.000 2.017 109 L HA -0.128 4.212 4.340 0.000 0.000 0.208 109 L C 2.305 179.070 176.870 -0.175 0.000 1.073 109 L CA 0.947 55.737 54.840 -0.084 0.000 0.745 109 L CB -0.219 41.765 42.059 -0.126 0.000 0.894 109 L HN 0.265 nan 8.230 nan 0.000 0.432 110 L N -0.369 120.675 121.223 -0.298 0.000 2.109 110 L HA -0.170 4.170 4.340 0.000 0.000 0.207 110 L C 3.021 179.776 176.870 -0.191 0.000 1.086 110 L CA 1.365 56.025 54.840 -0.301 0.000 0.760 110 L CB -1.206 40.561 42.059 -0.488 0.000 0.910 110 L HN 0.350 nan 8.230 nan 0.000 0.437 111 E N 1.379 121.482 120.200 -0.161 0.000 2.031 111 E HA -0.267 4.083 4.350 0.000 0.000 0.193 111 E C 2.138 178.700 176.600 -0.064 0.000 0.994 111 E CA 1.728 58.069 56.400 -0.097 0.000 0.800 111 E CB -0.508 29.148 29.700 -0.073 0.000 0.752 111 E HN 0.500 nan 8.360 nan 0.000 0.447 112 K N -0.496 119.876 120.400 -0.047 0.000 2.097 112 K HA 0.079 4.399 4.320 0.000 0.000 0.206 112 K C 2.182 178.763 176.600 -0.032 0.000 1.049 112 K CA 1.367 57.644 56.287 -0.016 0.000 0.933 112 K CB -0.100 32.418 32.500 0.029 0.000 0.717 112 K HN 0.321 nan 8.250 nan 0.000 0.442 113 L N -0.087 121.090 121.223 -0.076 0.000 2.567 113 L HA 0.196 4.536 4.340 0.000 0.000 0.225 113 L C 0.515 177.346 176.870 -0.065 0.000 1.119 113 L CA -0.102 54.690 54.840 -0.080 0.000 0.871 113 L CB -0.095 41.880 42.059 -0.141 0.000 1.036 113 L HN 0.135 nan 8.230 nan 0.000 0.459 114 A N 1.474 124.253 122.820 -0.069 0.000 2.610 114 A HA -0.247 4.073 4.320 0.000 0.000 0.299 114 A C 0.017 177.562 177.584 -0.064 0.000 1.487 114 A CA 0.773 52.773 52.037 -0.062 0.000 0.743 114 A CB -2.152 16.824 19.000 -0.040 0.000 1.070 114 A HN 0.476 nan 8.150 nan 0.000 0.439 115 I N -0.325 120.192 120.570 -0.088 0.000 2.404 115 I HA 0.700 4.871 4.170 0.000 0.000 0.293 115 I C 0.492 176.558 176.117 -0.086 0.000 0.992 115 I CA -0.275 60.979 61.300 -0.075 0.000 1.149 115 I CB 1.618 39.576 38.000 -0.071 0.000 1.315 115 I HN 0.781 nan 8.210 nan 0.000 0.446 116 A N 8.075 130.863 122.820 -0.053 0.000 2.388 116 A HA 0.459 4.779 4.320 0.000 0.000 0.257 116 A C -1.930 175.642 177.584 -0.019 0.000 1.095 116 A CA -1.223 50.788 52.037 -0.042 0.000 0.791 116 A CB -0.082 18.904 19.000 -0.022 0.000 1.029 116 A HN 0.689 nan 8.150 nan 0.000 0.489 117 P HA -0.219 nan 4.420 nan 0.000 0.217 117 P C 1.270 178.620 177.300 0.084 0.000 1.148 117 P CA 1.618 64.775 63.100 0.096 0.000 0.828 117 P CB 0.125 31.912 31.700 0.146 0.000 0.783 118 E N -0.685 119.541 120.200 0.043 0.000 2.333 118 E HA -0.154 4.196 4.350 0.000 0.000 0.198 118 E C 0.544 177.164 176.600 0.033 0.000 1.007 118 E CA 1.035 57.455 56.400 0.034 0.000 0.845 118 E CB -0.982 28.730 29.700 0.020 0.000 0.766 118 E HN 0.298 nan 8.360 nan 0.000 0.507 119 N N 0.998 119.716 118.700 0.030 0.000 2.295 119 N HA 0.122 4.862 4.740 0.000 0.000 0.221 119 N C -0.600 174.933 175.510 0.039 0.000 1.129 119 N CA 0.046 53.111 53.050 0.025 0.000 0.836 119 N CB 1.278 39.770 38.487 0.009 0.000 1.040 119 N HN -0.015 nan 8.380 nan 0.000 0.494 120 V N 0.473 120.428 119.914 0.069 0.000 2.555 120 V HA 0.739 4.859 4.120 0.000 0.000 0.302 120 V C -0.047 176.110 176.094 0.105 0.000 1.038 120 V CA -1.169 61.194 62.300 0.104 0.000 0.887 120 V CB 1.770 33.710 31.823 0.194 0.000 0.991 120 V HN 0.127 nan 8.190 nan 0.000 0.434 121 A N 3.694 126.574 122.820 0.100 0.000 2.337 121 A HA 0.871 5.191 4.320 0.000 0.000 0.331 121 A C -1.538 176.136 177.584 0.149 0.000 1.137 121 A CA -0.575 51.525 52.037 0.105 0.000 0.807 121 A CB 1.247 20.287 19.000 0.067 0.000 1.250 121 A HN 0.932 nan 8.150 nan 0.000 0.468 122 Y N 1.109 121.421 120.300 0.020 0.000 2.386 122 Y HA 0.517 5.067 4.550 -0.000 0.000 0.334 122 Y C -1.206 174.713 175.900 0.032 0.000 1.002 122 Y CA -0.676 57.429 58.100 0.008 0.000 1.068 122 Y CB 2.046 40.467 38.460 -0.065 0.000 1.203 122 Y HN 0.490 nan 8.280 nan 0.000 0.443 123 V N 6.133 125.979 119.914 -0.114 0.000 2.347 123 V HA 0.770 4.890 4.120 0.000 0.000 0.280 123 V C 0.276 176.403 176.094 0.055 0.000 1.021 123 V CA -0.116 62.203 62.300 0.032 0.000 0.847 123 V CB 0.770 32.583 31.823 -0.016 0.000 0.990 123 V HN 0.931 nan 8.190 nan 0.000 0.444 124 G N 2.508 111.478 108.800 0.283 0.000 2.788 124 G HA2 0.669 4.629 3.960 0.000 0.000 0.293 124 G HA3 0.669 4.629 3.960 0.000 0.000 0.293 124 G C -0.213 174.791 174.900 0.173 0.000 1.305 124 G CA 0.039 45.320 45.100 0.303 0.000 1.005 124 G HN 0.637 nan 8.290 nan 0.000 0.496 125 D N -1.754 118.735 120.400 0.149 0.000 2.460 125 D HA 0.125 4.765 4.640 0.000 0.000 0.263 125 D C -0.650 175.717 176.300 0.113 0.000 1.209 125 D CA 0.059 54.124 54.000 0.108 0.000 0.818 125 D CB 1.000 41.848 40.800 0.081 0.000 1.239 125 D HN 0.238 nan 8.370 nan 0.000 0.530 126 D N -0.158 120.308 120.400 0.109 0.000 2.592 126 D HA 0.336 4.976 4.640 0.000 0.000 0.263 126 D C 1.508 177.834 176.300 0.043 0.000 1.132 126 D CA -0.658 53.383 54.000 0.068 0.000 0.996 126 D CB 1.982 42.808 40.800 0.043 0.000 1.442 126 D HN -0.165 nan 8.370 nan 0.000 0.486 127 L N 0.905 122.102 121.223 -0.043 0.000 2.127 127 L HA -0.103 4.237 4.340 0.000 0.000 0.211 127 L C 2.308 179.199 176.870 0.035 0.000 1.089 127 L CA 0.646 55.471 54.840 -0.025 0.000 0.757 127 L CB -0.334 41.649 42.059 -0.126 0.000 0.899 127 L HN 0.450 nan 8.230 nan 0.000 0.434 128 I N 0.341 120.919 120.570 0.012 0.000 2.530 128 I HA -0.297 3.873 4.170 0.000 0.000 0.257 128 I C 1.881 177.998 176.117 0.001 0.000 1.179 128 I CA 1.578 62.886 61.300 0.012 0.000 1.440 128 I CB -0.358 37.652 38.000 0.016 0.000 1.087 128 I HN 0.235 nan 8.210 nan 0.000 0.440 129 D N -0.899 119.519 120.400 0.029 0.000 2.289 129 D HA -0.189 4.451 4.640 0.000 0.000 0.207 129 D C 1.788 177.974 176.300 -0.190 0.000 0.966 129 D CA 0.504 54.469 54.000 -0.058 0.000 0.868 129 D CB -0.343 40.529 40.800 0.120 0.000 0.943 129 D HN 0.584 nan 8.370 nan 0.000 0.514 130 W N 2.126 123.307 121.300 -0.198 0.000 2.358 130 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 130 W C -1.261 175.111 176.519 -0.244 0.000 1.208 130 W CA 0.840 58.066 57.345 -0.199 0.000 1.274 130 W CB -0.949 28.437 29.460 -0.123 0.000 1.138 130 W HN 0.009 nan 8.180 nan 0.000 0.515 131 P HA -0.221 nan 4.420 nan 0.000 0.216 131 P C 1.814 178.712 177.300 -0.669 0.000 1.153 131 P CA 2.162 64.970 63.100 -0.488 0.000 0.858 131 P CB -0.238 31.313 31.700 -0.249 0.000 0.789 132 V N -1.340 118.127 119.914 -0.744 0.000 2.323 132 V HA -0.217 3.903 4.120 0.000 0.000 0.244 132 V C 2.393 177.857 176.094 -1.050 0.000 1.041 132 V CA 1.750 63.432 62.300 -1.030 0.000 1.025 132 V CB -1.115 30.035 31.823 -1.121 0.000 0.656 132 V HN 0.078 nan 8.190 nan 0.000 0.451 133 M N -0.285 118.703 119.600 -1.020 0.000 2.144 133 M HA -0.267 4.213 4.480 0.000 0.000 0.260 133 M C 2.223 177.979 176.300 -0.908 0.000 1.067 133 M CA 2.026 56.862 55.300 -0.773 0.000 1.095 133 M CB -0.515 31.824 32.600 -0.434 0.000 1.365 133 M HN 0.393 nan 8.290 nan 0.000 0.406 134 E N 0.668 120.004 120.200 -1.439 0.000 2.118 134 E HA -0.214 4.136 4.350 0.000 0.000 0.195 134 E C 1.624 177.907 176.600 -0.529 0.000 0.992 134 E CA 1.203 56.903 56.400 -1.166 0.000 0.804 134 E CB 0.172 29.199 29.700 -1.121 0.000 0.741 134 E HN 0.468 nan 8.360 nan 0.000 0.458 135 K N 0.285 120.390 120.400 -0.492 0.000 2.314 135 K HA 0.034 4.354 4.320 0.000 0.000 0.198 135 K C 1.012 177.544 176.600 -0.113 0.000 1.045 135 K CA 0.516 56.654 56.287 -0.247 0.000 0.988 135 K CB 0.493 32.868 32.500 -0.209 0.000 0.783 135 K HN 0.094 nan 8.250 nan 0.000 0.484 136 V N -1.859 117.956 119.914 -0.165 0.000 3.036 136 V HA 0.389 4.509 4.120 0.000 0.000 0.308 136 V C 1.452 177.549 176.094 0.004 0.000 1.070 136 V CA -0.240 62.051 62.300 -0.015 0.000 1.056 136 V CB 1.168 32.992 31.823 0.001 0.000 1.084 136 V HN 0.157 nan 8.190 nan 0.000 0.471 137 G N 1.126 109.952 108.800 0.043 0.000 2.402 137 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 137 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 137 G C 0.358 175.284 174.900 0.044 0.000 1.162 137 G CA 1.151 46.274 45.100 0.038 0.000 0.777 137 G HN 0.791 nan 8.290 nan 0.000 0.539 138 L N 1.749 123.006 121.223 0.057 0.000 2.427 138 L HA 0.528 4.869 4.340 0.000 0.000 0.264 138 L C -0.062 176.870 176.870 0.103 0.000 0.989 138 L CA -0.895 53.990 54.840 0.074 0.000 0.865 138 L CB 1.754 43.849 42.059 0.059 0.000 1.209 138 L HN 0.070 nan 8.230 nan 0.000 0.430 139 S N 3.704 119.474 115.700 0.117 0.000 2.525 139 S HA 0.851 5.321 4.470 0.000 0.000 0.278 139 S C -0.380 174.343 174.600 0.204 0.000 1.234 139 S CA -0.658 57.636 58.200 0.156 0.000 1.058 139 S CB 1.636 64.927 63.200 0.153 0.000 0.983 139 S HN 0.382 nan 8.310 nan 0.000 0.495 140 V N 1.860 121.906 119.914 0.221 0.000 2.588 140 V HA 0.784 4.904 4.120 0.000 0.000 0.304 140 V C 0.104 176.301 176.094 0.173 0.000 1.042 140 V CA -0.777 61.646 62.300 0.206 0.000 0.877 140 V CB 1.453 33.403 31.823 0.211 0.000 0.996 140 V HN 1.200 nan 8.190 nan 0.000 0.425 141 A N 3.992 126.874 122.820 0.104 0.000 2.317 141 A HA 0.841 5.161 4.320 0.000 0.000 0.327 141 A C -0.066 177.521 177.584 0.005 0.000 1.178 141 A CA -0.567 51.511 52.037 0.070 0.000 0.817 141 A CB 1.440 20.468 19.000 0.046 0.000 1.189 141 A HN 1.423 nan 8.150 nan 0.000 0.489 142 V N 0.548 120.473 119.914 0.018 0.000 3.096 142 V HA 0.450 4.570 4.120 0.000 0.000 0.306 142 V C 1.496 177.566 176.094 -0.041 0.000 1.088 142 V CA 0.309 62.601 62.300 -0.013 0.000 1.129 142 V CB 0.027 31.856 31.823 0.010 0.000 1.014 142 V HN 1.510 nan 8.190 nan 0.000 0.486 143 A N 2.446 125.230 122.820 -0.060 0.000 1.927 143 A HA -0.209 4.111 4.320 0.000 0.000 0.220 143 A C 1.512 179.069 177.584 -0.044 0.000 1.185 143 A CA 2.174 54.172 52.037 -0.064 0.000 0.639 143 A CB -0.865 18.105 19.000 -0.050 0.000 0.820 143 A HN 1.230 nan 8.150 nan 0.000 0.451 144 D N -0.834 119.550 120.400 -0.027 0.000 2.615 144 D HA 0.499 5.139 4.640 0.000 0.000 0.236 144 D C 0.397 176.690 176.300 -0.010 0.000 1.233 144 D CA 0.275 54.261 54.000 -0.023 0.000 0.829 144 D CB -0.726 40.064 40.800 -0.017 0.000 1.024 144 D HN 0.424 nan 8.370 nan 0.000 0.490 145 A N 0.600 123.420 122.820 -0.000 0.000 2.429 145 A HA 0.036 4.356 4.320 0.000 0.000 0.242 145 A C 0.523 178.127 177.584 0.033 0.000 1.088 145 A CA -0.262 51.795 52.037 0.034 0.000 0.784 145 A CB -0.125 18.901 19.000 0.044 0.000 1.038 145 A HN 0.524 nan 8.150 nan 0.000 0.501 146 H N 1.360 120.423 119.070 -0.010 0.000 3.140 146 H HA -0.013 4.543 4.556 0.000 0.000 0.316 146 H C -1.529 173.775 175.328 -0.038 0.000 0.986 146 H CA -0.533 55.502 56.048 -0.021 0.000 1.397 146 H CB 0.664 30.416 29.762 -0.017 0.000 1.377 146 H HN 0.252 nan 8.280 nan 0.000 0.585 147 P HA -0.178 nan 4.420 nan 0.000 0.217 147 P C 1.702 178.992 177.300 -0.017 0.000 1.151 147 P CA 1.233 64.233 63.100 -0.168 0.000 0.849 147 P CB 0.150 31.700 31.700 -0.249 0.000 0.787 148 L N -2.265 119.076 121.223 0.196 0.000 2.395 148 L HA -0.063 4.277 4.340 0.000 0.000 0.218 148 L C 2.190 179.038 176.870 -0.037 0.000 1.130 148 L CA 0.417 55.312 54.840 0.092 0.000 0.826 148 L CB -0.504 41.625 42.059 0.117 0.000 0.941 148 L HN 0.010 nan 8.230 nan 0.000 0.451 149 L N -0.220 121.012 121.223 0.015 0.000 2.162 149 L HA -0.030 4.310 4.340 0.000 0.000 0.205 149 L C 2.242 179.053 176.870 -0.099 0.000 1.086 149 L CA 1.317 56.111 54.840 -0.076 0.000 0.778 149 L CB -0.105 41.972 42.059 0.030 0.000 0.928 149 L HN 0.045 nan 8.230 nan 0.000 0.446 150 I N 0.694 121.231 120.570 -0.054 0.000 2.113 150 I HA -0.264 3.906 4.170 0.000 0.000 0.242 150 I C -0.400 175.667 176.117 -0.084 0.000 1.064 150 I CA 1.562 62.826 61.300 -0.060 0.000 1.320 150 I CB -1.671 36.294 38.000 -0.058 0.000 1.028 150 I HN 0.297 nan 8.210 nan 0.000 0.406 151 P HA -0.057 nan 4.420 nan 0.000 0.233 151 P C 1.162 178.377 177.300 -0.142 0.000 1.167 151 P CA 1.089 64.125 63.100 -0.106 0.000 0.770 151 P CB -0.076 31.560 31.700 -0.106 0.000 0.837 152 R N -0.424 119.926 120.500 -0.249 0.000 2.161 152 R HA 0.256 4.596 4.340 0.000 0.000 0.213 152 R C 1.076 177.323 176.300 -0.089 0.000 1.055 152 R CA 0.189 56.040 56.100 -0.414 0.000 0.996 152 R CB -0.286 29.309 30.300 -1.175 0.000 0.901 152 R HN 0.107 nan 8.270 nan 0.000 0.456 153 A N 1.385 124.220 122.820 0.025 0.000 2.371 153 A HA 0.078 4.398 4.320 0.000 0.000 0.257 153 A C 0.216 177.887 177.584 0.146 0.000 1.089 153 A CA -0.530 51.614 52.037 0.179 0.000 0.794 153 A CB 0.457 19.544 19.000 0.145 0.000 1.029 153 A HN 0.035 nan 8.150 nan 0.000 0.488 154 D N -0.724 119.785 120.400 0.183 0.000 2.123 154 D HA -0.086 4.554 4.640 0.000 0.000 0.196 154 D C -0.197 176.227 176.300 0.207 0.000 0.992 154 D CA 2.143 56.242 54.000 0.165 0.000 0.833 154 D CB -0.033 40.859 40.800 0.154 0.000 0.954 154 D HN 0.538 nan 8.370 nan 0.000 0.455 155 Y N 0.061 120.396 120.300 0.059 0.000 2.421 155 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 155 Y C -1.296 174.624 175.900 0.034 0.000 0.996 155 Y CA -1.000 57.123 58.100 0.039 0.000 1.046 155 Y CB 1.595 40.074 38.460 0.031 0.000 1.226 155 Y HN -0.391 nan 8.280 nan 0.000 0.445 156 V N 5.588 125.133 119.914 -0.616 0.000 2.398 156 V HA 0.349 4.469 4.120 0.000 0.000 0.286 156 V C 0.081 175.657 176.094 -0.864 0.000 1.026 156 V CA -0.594 61.407 62.300 -0.499 0.000 0.868 156 V CB 1.552 33.216 31.823 -0.266 0.000 0.982 156 V HN 0.900 nan 8.190 nan 0.000 0.443 157 T N 2.579 116.819 114.554 -0.522 0.000 2.898 157 T HA 0.238 4.588 4.350 0.000 0.000 0.301 157 T C 1.022 175.571 174.700 -0.252 0.000 1.049 157 T CA -0.278 61.591 62.100 -0.385 0.000 1.095 157 T CB 1.038 69.828 68.868 -0.129 0.000 0.976 157 T HN 0.495 nan 8.240 nan 0.000 0.539 158 R N 0.530 120.942 120.500 -0.147 0.000 2.119 158 R HA 0.270 4.610 4.340 0.000 0.000 0.222 158 R C 0.632 176.921 176.300 -0.017 0.000 1.088 158 R CA 0.672 56.748 56.100 -0.040 0.000 0.984 158 R CB -0.238 30.111 30.300 0.082 0.000 0.884 158 R HN 0.617 nan 8.270 nan 0.000 0.447 159 I N 0.794 121.342 120.570 -0.037 0.000 2.440 159 I HA 0.285 4.455 4.170 0.000 0.000 0.294 159 I C 0.524 176.633 176.117 -0.013 0.000 0.995 159 I CA -1.324 59.976 61.300 -0.000 0.000 1.306 159 I CB 0.948 38.960 38.000 0.019 0.000 1.407 159 I HN 0.066 nan 8.210 nan 0.000 0.501 160 A N 4.236 127.058 122.820 0.004 0.000 2.366 160 A HA 0.522 4.842 4.320 0.000 0.000 0.249 160 A C 0.829 178.419 177.584 0.010 0.000 1.084 160 A CA -0.074 51.964 52.037 0.002 0.000 0.794 160 A CB -0.093 18.910 19.000 0.006 0.000 1.034 160 A HN 0.918 nan 8.150 nan 0.000 0.491 161 G N -0.655 108.152 108.800 0.011 0.000 2.224 161 G HA2 0.476 4.436 3.960 0.000 0.000 0.239 161 G HA3 0.476 4.436 3.960 0.000 0.000 0.239 161 G C 1.269 176.184 174.900 0.025 0.000 1.240 161 G CA 0.537 45.650 45.100 0.022 0.000 0.896 161 G HN 2.354 nan 8.290 nan 0.000 0.496 162 G N 2.234 111.055 108.800 0.036 0.000 2.179 162 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 162 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 162 G C 1.259 176.186 174.900 0.045 0.000 0.977 162 G CA 0.599 45.722 45.100 0.039 0.000 0.641 162 G HN 0.742 nan 8.290 nan 0.000 0.533 163 R N -0.091 120.434 120.500 0.043 0.000 2.437 163 R HA 0.414 4.754 4.340 0.000 0.000 0.257 163 R C 1.579 177.915 176.300 0.060 0.000 0.927 163 R CA 0.906 57.034 56.100 0.047 0.000 1.078 163 R CB 0.790 31.114 30.300 0.039 0.000 1.161 163 R HN 1.331 nan 8.270 nan 0.000 0.529 164 G N 0.296 109.132 108.800 0.060 0.000 2.155 164 G HA2 -0.192 3.768 3.960 0.000 0.000 0.130 164 G HA3 -0.192 3.768 3.960 0.000 0.000 0.130 164 G C 0.840 175.758 174.900 0.031 0.000 1.027 164 G CA 0.078 45.220 45.100 0.070 0.000 0.705 164 G HN 0.281 nan 8.290 nan 0.000 0.496 165 A N -0.188 122.639 122.820 0.012 0.000 1.908 165 A HA 0.211 4.531 4.320 0.000 0.000 0.218 165 A C 2.536 180.114 177.584 -0.010 0.000 1.181 165 A CA 2.633 54.657 52.037 -0.021 0.000 0.627 165 A CB -0.372 18.626 19.000 -0.004 0.000 0.818 165 A HN 1.073 nan 8.150 nan 0.000 0.445 166 V N 0.010 119.937 119.914 0.023 0.000 2.358 166 V HA -0.211 3.909 4.120 0.000 0.000 0.246 166 V C 2.649 178.767 176.094 0.039 0.000 1.047 166 V CA 2.243 64.562 62.300 0.032 0.000 1.035 166 V CB -0.810 31.041 31.823 0.046 0.000 0.658 166 V HN 0.662 nan 8.190 nan 0.000 0.452 167 R N 1.031 121.568 120.500 0.062 0.000 2.091 167 R HA -0.212 4.128 4.340 0.000 0.000 0.238 167 R C 2.211 178.554 176.300 0.072 0.000 1.136 167 R CA 2.269 58.430 56.100 0.102 0.000 0.959 167 R CB -0.731 29.657 30.300 0.147 0.000 0.856 167 R HN 0.654 nan 8.270 nan 0.000 0.437 168 E N -0.550 119.610 120.200 -0.068 0.000 2.058 168 E HA -0.166 4.184 4.350 0.000 0.000 0.194 168 E C 1.728 178.241 176.600 -0.145 0.000 0.997 168 E CA 1.824 57.997 56.400 -0.379 0.000 0.801 168 E CB 0.024 29.277 29.700 -0.745 0.000 0.746 168 E HN 0.243 nan 8.360 nan 0.000 0.450 169 V N 0.581 120.467 119.914 -0.047 0.000 2.295 169 V HA -0.333 3.787 4.120 0.000 0.000 0.246 169 V C 2.614 178.710 176.094 0.003 0.000 1.049 169 V CA 1.677 63.974 62.300 -0.005 0.000 1.024 169 V CB -0.590 31.253 31.823 0.033 0.000 0.648 169 V HN 0.541 nan 8.190 nan 0.000 0.447 170 C N 0.266 119.584 119.300 0.029 0.000 2.398 170 C HA -0.198 4.262 4.460 0.000 0.000 0.276 170 C C 2.572 177.599 174.990 0.062 0.000 1.222 170 C CA 1.139 60.184 59.018 0.046 0.000 1.746 170 C CB -1.149 26.630 27.740 0.065 0.000 2.039 170 C HN 0.600 nan 8.230 nan 0.000 0.470 171 D N 0.442 120.903 120.400 0.102 0.000 2.133 171 D HA -0.126 4.514 4.640 0.000 0.000 0.195 171 D C 1.872 178.225 176.300 0.088 0.000 0.997 171 D CA 0.996 55.080 54.000 0.139 0.000 0.840 171 D CB -0.570 40.397 40.800 0.279 0.000 0.947 171 D HN 0.373 nan 8.370 nan 0.000 0.452 172 L N 0.586 121.830 121.223 0.035 0.000 2.005 172 L HA -0.093 4.247 4.340 0.000 0.000 0.207 172 L C 2.198 179.048 176.870 -0.033 0.000 1.072 172 L CA 1.394 56.212 54.840 -0.037 0.000 0.744 172 L CB -0.655 41.300 42.059 -0.173 0.000 0.895 172 L HN 0.012 nan 8.230 nan 0.000 0.433 173 L N -1.135 120.074 121.223 -0.023 0.000 2.012 173 L HA -0.270 4.070 4.340 0.000 0.000 0.210 173 L C 2.594 179.465 176.870 0.002 0.000 1.073 173 L CA 1.581 56.414 54.840 -0.012 0.000 0.748 173 L CB -0.780 41.279 42.059 -0.001 0.000 0.891 173 L HN 0.322 nan 8.230 nan 0.000 0.431 174 L N -0.705 120.528 121.223 0.017 0.000 2.017 174 L HA -0.243 4.097 4.340 0.000 0.000 0.208 174 L C 2.606 179.488 176.870 0.021 0.000 1.073 174 L CA 0.844 55.698 54.840 0.023 0.000 0.745 174 L CB -0.526 41.556 42.059 0.039 0.000 0.894 174 L HN 0.233 nan 8.230 nan 0.000 0.432 175 L N 0.380 121.619 121.223 0.026 0.000 2.012 175 L HA -0.195 4.145 4.340 0.000 0.000 0.210 175 L C 2.610 179.485 176.870 0.008 0.000 1.073 175 L CA 2.131 56.983 54.840 0.021 0.000 0.748 175 L CB -0.742 41.333 42.059 0.027 0.000 0.891 175 L HN 0.163 nan 8.230 nan 0.000 0.431 176 A N -1.392 121.426 122.820 -0.003 0.000 2.019 176 A HA -0.220 4.100 4.320 0.000 0.000 0.219 176 A C 2.101 179.684 177.584 -0.002 0.000 1.164 176 A CA 1.757 53.789 52.037 -0.008 0.000 0.644 176 A CB -0.501 18.487 19.000 -0.021 0.000 0.805 176 A HN 0.711 nan 8.150 nan 0.000 0.449 177 Q N -1.527 118.274 119.800 0.002 0.000 2.280 177 Q HA 0.302 4.642 4.340 0.000 0.000 0.201 177 Q C 0.844 176.847 176.000 0.006 0.000 0.890 177 Q CA 0.217 56.022 55.803 0.003 0.000 0.947 177 Q CB 0.263 29.003 28.738 0.004 0.000 1.081 177 Q HN 0.797 nan 8.270 nan 0.000 0.502 178 G N 1.852 110.657 108.800 0.008 0.000 2.249 178 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 178 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 178 G C 0.451 175.358 174.900 0.011 0.000 1.036 178 G CA 0.743 45.848 45.100 0.009 0.000 0.824 178 G HN 0.344 nan 8.290 nan 0.000 0.504 179 K N -1.319 119.090 120.400 0.014 0.000 2.402 179 K HA 0.366 4.686 4.320 0.000 0.000 0.204 179 K C 2.096 178.711 176.600 0.024 0.000 1.056 179 K CA -0.057 56.239 56.287 0.015 0.000 1.069 179 K CB 0.355 32.862 32.500 0.011 0.000 0.888 179 K HN 0.247 nan 8.250 nan 0.000 0.546 180 L N 1.854 123.096 121.223 0.031 0.000 2.005 180 L HA -0.120 4.220 4.340 0.000 0.000 0.207 180 L C 1.238 178.137 176.870 0.048 0.000 1.072 180 L CA 2.057 56.924 54.840 0.046 0.000 0.744 180 L CB -0.204 41.884 42.059 0.048 0.000 0.895 180 L HN 0.061 nan 8.230 nan 0.000 0.433 181 D N -0.174 120.247 120.400 0.035 0.000 2.158 181 D HA -0.176 4.464 4.640 0.000 0.000 0.197 181 D C 1.747 178.068 176.300 0.035 0.000 0.995 181 D CA 1.347 55.366 54.000 0.032 0.000 0.846 181 D CB -0.047 40.766 40.800 0.022 0.000 0.941 181 D HN 0.453 nan 8.370 nan 0.000 0.456 182 E N -0.183 120.035 120.200 0.029 0.000 2.481 182 E HA 0.255 4.605 4.350 0.000 0.000 0.198 182 E C 0.330 176.944 176.600 0.023 0.000 1.027 182 E CA -0.133 56.282 56.400 0.024 0.000 0.900 182 E CB 0.346 30.055 29.700 0.015 0.000 0.993 182 E HN 0.121 nan 8.360 nan 0.000 0.482 183 A N 1.802 124.642 122.820 0.033 0.000 2.445 183 A HA 0.239 4.559 4.320 0.000 0.000 0.242 183 A C 0.282 177.875 177.584 0.015 0.000 1.075 183 A CA 0.186 52.233 52.037 0.018 0.000 0.777 183 A CB 0.431 19.453 19.000 0.036 0.000 1.013 183 A HN -0.166 nan 8.150 nan 0.000 0.493 184 K N 0.724 121.089 120.400 -0.059 0.000 2.427 184 K HA 0.697 5.017 4.320 0.000 0.000 0.252 184 K C -0.042 176.365 176.600 -0.321 0.000 0.931 184 K CA -0.080 56.145 56.287 -0.103 0.000 0.793 184 K CB 2.174 34.643 32.500 -0.052 0.000 1.211 184 K HN 1.003 nan 8.250 nan 0.000 0.426 185 G N 1.015 109.442 108.800 -0.622 0.000 2.788 185 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 185 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 185 G C -1.564 173.082 174.900 -0.424 0.000 1.392 185 G CA -0.494 44.120 45.100 -0.810 0.000 0.810 185 G HN 0.303 nan 8.290 nan 0.000 0.508 186 Q N -0.315 119.352 119.800 -0.222 0.000 2.340 186 Q HA 0.599 4.939 4.340 0.000 0.000 0.268 186 Q C -0.355 175.762 176.000 0.196 0.000 1.031 186 Q CA -0.494 55.339 55.803 0.050 0.000 0.804 186 Q CB 2.169 30.912 28.738 0.008 0.000 1.286 186 Q HN 0.372 nan 8.270 nan 0.000 0.448 187 S N 3.377 119.260 115.700 0.305 0.000 3.869 187 S HA 0.417 4.887 4.470 0.000 0.000 0.241 187 S C -0.250 174.425 174.600 0.124 0.000 1.363 187 S CA -0.342 58.004 58.200 0.245 0.000 0.894 187 S CB -0.937 62.353 63.200 0.150 0.000 1.519 187 S HN 0.533 nan 8.310 nan 0.000 0.470 188 I N 0.000 120.629 120.570 0.098 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.333 61.300 0.055 0.000 1.566 188 I CB 0.000 38.017 38.000 0.028 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494