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 2cwz_1_C DATA FIRST_RESID 2 DATA SEQUENCE RPIPEGYEAV FETVVTPEXT VRFEELGPVH PVYATYWXVK HXELAGRKII DATA SEQUENCE LPFLEEGEEG IGSYVEARHL ASALPGXRVR VVARHEKTEG NRVYARVEAY DATA SEQUENCE NELGDLIGVG RTEQVILPKA KVEALFRRLK ERWEAE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.155 56.100 0.091 0.000 0.921 2 R CB 0.000 30.408 30.300 0.180 0.000 0.687 3 P HA 0.116 nan 4.420 nan 0.000 0.267 3 P C -0.444 176.611 177.300 -0.408 0.000 1.205 3 P CA 0.231 63.240 63.100 -0.152 0.000 0.765 3 P CB 0.587 32.251 31.700 -0.061 0.000 0.828 4 I N 5.648 125.812 120.570 -0.678 0.000 2.371 4 I HA 0.190 4.361 4.170 0.002 0.000 0.290 4 I C -1.921 173.941 176.117 -0.426 0.000 1.028 4 I CA -2.460 58.130 61.300 -1.184 0.000 1.345 4 I CB 0.680 37.794 38.000 -1.478 0.000 1.407 4 I HN 0.143 nan 8.210 nan 0.000 0.501 5 P HA -0.006 nan 4.420 nan 0.000 0.268 5 P C -0.397 177.050 177.300 0.245 0.000 1.205 5 P CA -0.249 62.889 63.100 0.064 0.000 0.771 5 P CB 0.461 32.249 31.700 0.148 0.000 0.858 6 E N 1.989 122.288 120.200 0.165 0.000 2.415 6 E HA 0.201 4.552 4.350 0.002 0.000 0.263 6 E C 1.018 177.689 176.600 0.119 0.000 0.995 6 E CA 0.665 57.118 56.400 0.088 0.000 0.915 6 E CB -0.472 29.227 29.700 -0.002 0.000 0.951 6 E HN 0.747 nan 8.360 nan 0.000 0.449 7 G N 3.557 112.421 108.800 0.107 0.000 2.179 7 G HA2 -0.356 3.605 3.960 0.002 0.000 0.260 7 G HA3 -0.356 3.605 3.960 0.002 0.000 0.260 7 G C -0.113 174.894 174.900 0.177 0.000 0.977 7 G CA 0.310 45.479 45.100 0.115 0.000 0.641 7 G HN 0.694 nan 8.290 nan 0.000 0.533 8 Y N 2.546 122.934 120.300 0.146 0.000 2.717 8 Y HA 0.411 4.962 4.550 0.002 0.000 0.330 8 Y C 0.619 176.608 175.900 0.149 0.000 1.217 8 Y CA 0.676 58.864 58.100 0.147 0.000 1.506 8 Y CB 0.434 38.977 38.460 0.138 0.000 1.268 8 Y HN 0.398 nan 8.280 nan 0.000 0.561 9 E N 4.269 124.211 120.200 -0.431 0.000 2.227 9 E HA 0.759 5.110 4.350 0.002 0.000 0.268 9 E C -1.282 175.115 176.600 -0.337 0.000 0.907 9 E CA -1.224 55.034 56.400 -0.236 0.000 0.786 9 E CB 1.789 31.424 29.700 -0.108 0.000 1.191 9 E HN 0.679 nan 8.360 nan 0.000 0.411 10 A N 1.651 124.436 122.820 -0.059 0.000 2.435 10 A HA 0.695 5.016 4.320 0.002 0.000 0.304 10 A C -1.081 176.547 177.584 0.073 0.000 1.064 10 A CA -0.588 51.464 52.037 0.025 0.000 0.727 10 A CB 1.485 20.576 19.000 0.152 0.000 1.284 10 A HN 0.312 nan 8.150 nan 0.000 0.415 11 V N 1.062 121.027 119.914 0.085 0.000 2.823 11 V HA 0.687 4.808 4.120 0.002 0.000 0.312 11 V C -1.269 174.931 176.094 0.176 0.000 1.072 11 V CA -0.462 61.904 62.300 0.111 0.000 0.937 11 V CB 1.880 33.733 31.823 0.050 0.000 1.013 11 V HN 0.876 nan 8.190 nan 0.000 0.430 12 F N 2.621 122.588 119.950 0.027 0.000 2.539 12 F HA 0.676 5.204 4.527 0.002 0.000 0.318 12 F C -0.267 175.516 175.800 -0.029 0.000 1.135 12 F CA -0.313 57.686 58.000 -0.002 0.000 0.915 12 F CB 1.668 40.670 39.000 0.003 0.000 1.176 12 F HN 0.577 nan 8.300 nan 0.000 0.440 13 E N 3.533 123.202 120.200 -0.885 0.000 2.238 13 E HA 0.589 4.940 4.350 0.002 0.000 0.267 13 E C -1.045 174.975 176.600 -0.966 0.000 0.887 13 E CA -0.955 55.029 56.400 -0.693 0.000 0.769 13 E CB 2.605 32.098 29.700 -0.345 0.000 1.187 13 E HN 0.652 nan 8.360 nan 0.000 0.416 14 T N 0.119 114.300 114.554 -0.623 0.000 2.665 14 T HA 0.421 4.772 4.350 0.002 0.000 0.303 14 T C -1.804 172.738 174.700 -0.263 0.000 1.334 14 T CA -0.481 61.352 62.100 -0.446 0.000 1.011 14 T CB 1.485 70.106 68.868 -0.411 0.000 1.573 14 T HN 0.145 nan 8.240 nan 0.000 0.492 15 V N 2.214 122.019 119.914 -0.181 0.000 2.540 15 V HA 0.511 4.632 4.120 0.002 0.000 0.302 15 V C 0.077 176.085 176.094 -0.143 0.000 1.035 15 V CA -0.809 61.399 62.300 -0.153 0.000 0.873 15 V CB 1.760 33.516 31.823 -0.112 0.000 0.992 15 V HN 0.799 nan 8.190 nan 0.000 0.428 16 V N 4.904 124.710 119.914 -0.180 0.000 2.540 16 V HA 0.223 4.344 4.120 0.002 0.000 0.297 16 V C 0.866 176.880 176.094 -0.133 0.000 1.024 16 V CA 0.350 62.547 62.300 -0.173 0.000 1.105 16 V CB 0.880 32.590 31.823 -0.189 0.000 0.938 16 V HN 1.091 nan 8.190 nan 0.000 0.482 17 T N 3.032 117.489 114.554 -0.161 0.000 2.950 17 T HA 0.472 4.824 4.350 0.002 0.000 0.288 17 T C -1.847 172.755 174.700 -0.162 0.000 1.035 17 T CA -2.117 59.897 62.100 -0.142 0.000 1.028 17 T CB 1.843 70.630 68.868 -0.135 0.000 1.109 17 T HN 0.353 nan 8.240 nan 0.000 0.514 18 P HA -0.019 nan 4.420 nan 0.000 0.218 18 P C 0.265 177.495 177.300 -0.117 0.000 1.148 18 P CA 1.036 64.082 63.100 -0.090 0.000 0.822 18 P CB 0.038 31.707 31.700 -0.051 0.000 0.784 22 V N 1.827 121.696 119.914 -0.075 0.000 2.409 22 V HA 0.451 4.572 4.120 0.002 0.000 0.270 22 V C 0.724 176.713 176.094 -0.175 0.000 1.019 22 V CA 0.311 62.540 62.300 -0.119 0.000 1.066 22 V CB -0.540 31.265 31.823 -0.031 0.000 1.021 22 V HN 0.936 nan 8.190 nan 0.000 0.476 23 R N 4.681 125.043 120.500 -0.231 0.000 2.510 23 R HA 0.531 4.873 4.340 0.002 0.000 0.287 23 R C -1.721 174.400 176.300 -0.298 0.000 1.084 23 R CA -0.530 55.455 56.100 -0.192 0.000 0.934 23 R CB 1.236 31.525 30.300 -0.019 0.000 1.201 23 R HN 0.458 nan 8.270 nan 0.000 0.431 24 F N 1.351 121.333 119.950 0.054 0.000 2.483 24 F HA 0.413 4.942 4.527 0.002 0.000 0.329 24 F C 0.465 176.254 175.800 -0.019 0.000 1.064 24 F CA -0.893 57.099 58.000 -0.014 0.000 0.986 24 F CB 1.359 40.341 39.000 -0.030 0.000 1.218 24 F HN 0.434 nan 8.300 nan 0.000 0.484 25 E N 0.453 120.766 120.200 0.188 0.000 2.383 25 E HA 0.236 4.587 4.350 0.002 0.000 0.264 25 E C 0.285 176.931 176.600 0.077 0.000 1.050 25 E CA 0.342 56.793 56.400 0.086 0.000 0.896 25 E CB 0.455 30.178 29.700 0.039 0.000 0.982 25 E HN 0.646 nan 8.360 nan 0.000 0.424 26 E N -0.291 119.937 120.200 0.047 0.000 4.625 26 E HA -0.332 4.019 4.350 0.002 0.000 0.165 26 E C 1.269 177.894 176.600 0.041 0.000 1.173 26 E CA 1.654 58.071 56.400 0.029 0.000 2.452 26 E CB -1.186 28.517 29.700 0.005 0.000 1.745 26 E HN 0.459 nan 8.360 nan 0.000 0.486 27 L N 0.409 121.677 121.223 0.074 0.000 2.209 27 L HA 0.183 4.525 4.340 0.002 0.000 0.207 27 L C 1.501 178.424 176.870 0.089 0.000 1.094 27 L CA 0.808 55.699 54.840 0.084 0.000 0.790 27 L CB -0.405 41.727 42.059 0.122 0.000 0.932 27 L HN 0.505 nan 8.230 nan 0.000 0.447 28 G N 0.294 109.156 108.800 0.104 0.000 2.615 28 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 28 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 28 G C -2.642 172.287 174.900 0.048 0.000 1.339 28 G CA -0.596 44.542 45.100 0.063 0.000 0.884 28 G HN 0.078 nan 8.290 nan 0.000 0.559 29 P HA 0.359 nan 4.420 nan 0.000 0.268 29 P C 0.561 177.835 177.300 -0.042 0.000 1.204 29 P CA 0.372 63.461 63.100 -0.018 0.000 0.768 29 P CB 1.464 33.157 31.700 -0.011 0.000 0.842 30 V N 2.420 122.274 119.914 -0.099 0.000 3.054 30 V HA 0.158 4.280 4.120 0.002 0.000 0.227 30 V C 0.493 176.332 176.094 -0.426 0.000 1.252 30 V CA 0.974 63.126 62.300 -0.246 0.000 1.279 30 V CB -0.440 31.258 31.823 -0.209 0.000 1.118 30 V HN 0.592 nan 8.190 nan 0.000 0.504 31 H N 1.255 120.328 119.070 0.005 0.000 2.667 31 H HA 0.346 4.903 4.556 0.002 0.000 0.353 31 H C -2.497 172.817 175.328 -0.023 0.000 1.072 31 H CA -1.995 54.049 56.048 -0.007 0.000 1.214 31 H CB 1.972 31.727 29.762 -0.012 0.000 1.600 31 H HN 0.072 nan 8.280 nan 0.000 0.527 32 P HA 0.007 nan 4.420 nan 0.000 0.246 32 P C -0.202 177.117 177.300 0.032 0.000 1.686 32 P CA 0.068 63.195 63.100 0.044 0.000 0.867 32 P CB -0.136 31.584 31.700 0.033 0.000 1.733 33 V N -3.564 116.376 119.914 0.042 0.000 3.130 33 V HA 0.445 4.566 4.120 0.002 0.000 0.310 33 V C -0.496 175.642 176.094 0.073 0.000 1.158 33 V CA -1.848 60.480 62.300 0.046 0.000 1.029 33 V CB 1.513 33.350 31.823 0.023 0.000 1.057 33 V HN -0.070 nan 8.190 nan 0.000 0.436 34 Y N 2.666 122.943 120.300 -0.039 0.000 2.852 34 Y HA 0.397 4.948 4.550 0.002 0.000 0.343 34 Y C 0.726 176.639 175.900 0.022 0.000 1.280 34 Y CA 0.513 58.587 58.100 -0.043 0.000 1.604 34 Y CB -0.317 38.155 38.460 0.020 0.000 1.216 34 Y HN 1.133 nan 8.280 nan 0.000 0.541 35 A N 5.208 127.848 122.820 -0.300 0.000 2.407 35 A HA 0.200 4.521 4.320 0.002 0.000 0.248 35 A C 1.355 178.642 177.584 -0.495 0.000 1.082 35 A CA 0.206 51.986 52.037 -0.427 0.000 0.785 35 A CB 0.158 18.623 19.000 -0.891 0.000 1.020 35 A HN 0.914 nan 8.150 nan 0.000 0.489 36 T N 1.005 115.443 114.554 -0.193 0.000 2.720 36 T HA -0.204 4.148 4.350 0.002 0.000 0.268 36 T C 1.545 176.118 174.700 -0.211 0.000 1.037 36 T CA 2.627 64.660 62.100 -0.110 0.000 1.144 36 T CB -0.653 68.312 68.868 0.161 0.000 0.864 36 T HN 0.845 nan 8.240 nan 0.000 0.444 37 Y N -1.254 118.997 120.300 -0.082 0.000 2.421 37 Y HA 0.223 4.775 4.550 0.002 0.000 0.292 37 Y C 1.126 176.849 175.900 -0.295 0.000 1.136 37 Y CA -1.205 56.796 58.100 -0.165 0.000 1.255 37 Y CB -1.032 37.344 38.460 -0.139 0.000 0.991 37 Y HN 0.144 nan 8.280 nan 0.000 0.552 41 K N 0.677 120.958 120.400 -0.199 0.000 2.032 41 K HA -0.122 4.199 4.320 0.002 0.000 0.209 41 K C 0.973 177.523 176.600 -0.082 0.000 1.048 41 K CA 1.659 57.821 56.287 -0.209 0.000 0.927 41 K CB -0.182 32.090 32.500 -0.381 0.000 0.712 41 K HN 0.689 nan 8.250 nan 0.000 0.441 45 L N 2.240 123.434 121.223 -0.049 0.000 2.017 45 L HA 0.051 4.392 4.340 0.002 0.000 0.208 45 L C 2.265 179.120 176.870 -0.025 0.000 1.073 45 L CA 2.701 57.478 54.840 -0.105 0.000 0.745 45 L CB -0.709 41.148 42.059 -0.336 0.000 0.894 45 L HN 0.190 nan 8.230 nan 0.000 0.432 46 A N -0.547 122.296 122.820 0.038 0.000 1.933 46 A HA -0.065 4.256 4.320 0.002 0.000 0.218 46 A C 2.339 179.992 177.584 0.116 0.000 1.175 46 A CA 1.557 53.668 52.037 0.124 0.000 0.628 46 A CB -1.571 17.533 19.000 0.172 0.000 0.814 46 A HN 0.553 nan 8.150 nan 0.000 0.444 47 G N -0.727 108.128 108.800 0.092 0.000 2.418 47 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 47 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 47 G C 1.732 176.690 174.900 0.096 0.000 1.158 47 G CA 1.000 46.160 45.100 0.099 0.000 0.771 47 G HN 0.560 nan 8.290 nan 0.000 0.545 48 R N 0.605 121.146 120.500 0.067 0.000 2.092 48 R HA 0.001 4.342 4.340 0.002 0.000 0.231 48 R C 2.335 178.691 176.300 0.094 0.000 1.119 48 R CA 1.243 57.381 56.100 0.062 0.000 0.970 48 R CB -0.189 30.130 30.300 0.032 0.000 0.864 48 R HN 0.258 nan 8.270 nan 0.000 0.440 49 K N 0.128 120.594 120.400 0.111 0.000 2.360 49 K HA -0.099 4.223 4.320 0.002 0.000 0.201 49 K C 1.862 178.600 176.600 0.229 0.000 1.046 49 K CA 0.988 57.362 56.287 0.145 0.000 0.945 49 K CB 0.003 32.591 32.500 0.148 0.000 0.750 49 K HN 0.306 nan 8.250 nan 0.000 0.464 50 I N 1.121 121.843 120.570 0.252 0.000 2.286 50 I HA -0.212 3.959 4.170 0.002 0.000 0.245 50 I C 2.308 178.603 176.117 0.297 0.000 1.104 50 I CA 1.058 62.585 61.300 0.378 0.000 1.397 50 I CB -0.181 38.001 38.000 0.303 0.000 1.072 50 I HN 0.176 nan 8.210 nan 0.000 0.417 51 I N -1.495 119.184 120.570 0.182 0.000 2.716 51 I HA -0.103 4.068 4.170 0.002 0.000 0.259 51 I C 2.229 178.442 176.117 0.160 0.000 1.172 51 I CA 0.878 62.276 61.300 0.163 0.000 1.478 51 I CB -0.330 37.712 38.000 0.069 0.000 1.104 51 I HN 0.065 nan 8.210 nan 0.000 0.439 52 L N 1.496 122.780 121.223 0.101 0.000 2.021 52 L HA -0.140 4.202 4.340 0.002 0.000 0.215 52 L C -0.068 176.775 176.870 -0.046 0.000 1.074 52 L CA 1.843 56.705 54.840 0.036 0.000 0.760 52 L CB -2.192 39.889 42.059 0.037 0.000 0.889 52 L HN 0.292 nan 8.230 nan 0.000 0.433 53 P HA -0.103 nan 4.420 nan 0.000 0.230 53 P C 0.912 177.804 177.300 -0.679 0.000 1.158 53 P CA 1.250 64.076 63.100 -0.457 0.000 0.769 53 P CB 0.059 31.360 31.700 -0.665 0.000 0.807 54 F N -2.181 117.701 119.950 -0.114 0.000 2.724 54 F HA 0.208 4.736 4.527 0.002 0.000 0.306 54 F C 1.051 176.805 175.800 -0.077 0.000 1.100 54 F CA -0.376 57.554 58.000 -0.118 0.000 1.255 54 F CB -0.329 38.565 39.000 -0.177 0.000 1.072 54 F HN -0.287 nan 8.300 nan 0.000 0.589 55 L N 1.668 122.934 121.223 0.071 0.000 2.453 55 L HA 0.084 4.425 4.340 0.002 0.000 0.272 55 L C 0.419 177.297 176.870 0.013 0.000 1.182 55 L CA 0.251 55.114 54.840 0.038 0.000 0.858 55 L CB 0.357 42.430 42.059 0.024 0.000 1.120 55 L HN 0.151 nan 8.230 nan 0.000 0.474 56 E N 1.416 121.624 120.200 0.014 0.000 2.280 56 E HA 0.137 4.489 4.350 0.002 0.000 0.261 56 E C -0.493 176.107 176.600 -0.001 0.000 1.088 56 E CA -0.889 55.514 56.400 0.004 0.000 0.915 56 E CB 0.865 30.569 29.700 0.007 0.000 1.141 56 E HN 0.382 nan 8.360 nan 0.000 0.433 57 E N 0.031 120.229 120.200 -0.003 0.000 2.558 57 E HA 0.004 4.356 4.350 0.002 0.000 0.255 57 E C 0.602 177.200 176.600 -0.003 0.000 0.968 57 E CA 1.455 57.852 56.400 -0.004 0.000 0.939 57 E CB -0.038 29.660 29.700 -0.004 0.000 0.921 57 E HN 0.668 nan 8.360 nan 0.000 0.477 58 G N 3.667 112.465 108.800 -0.003 0.000 2.176 58 G HA2 -0.292 3.670 3.960 0.002 0.000 0.253 58 G HA3 -0.292 3.670 3.960 0.002 0.000 0.253 58 G C 0.081 174.976 174.900 -0.008 0.000 0.979 58 G CA 0.347 45.443 45.100 -0.006 0.000 0.641 58 G HN 0.552 nan 8.290 nan 0.000 0.530 59 E N 0.178 120.375 120.200 -0.005 0.000 2.283 59 E HA 0.616 4.967 4.350 0.002 0.000 0.271 59 E C -0.108 176.490 176.600 -0.004 0.000 1.031 59 E CA -0.417 55.980 56.400 -0.006 0.000 0.868 59 E CB 1.405 31.105 29.700 0.000 0.000 1.094 59 E HN 0.243 nan 8.360 nan 0.000 0.401 60 E N -0.175 120.020 120.200 -0.008 0.000 2.413 60 E HA 0.541 4.892 4.350 0.002 0.000 0.277 60 E C -1.520 175.078 176.600 -0.003 0.000 0.958 60 E CA -0.733 55.665 56.400 -0.003 0.000 0.779 60 E CB 1.873 31.567 29.700 -0.011 0.000 1.278 60 E HN 0.488 nan 8.360 nan 0.000 0.456 61 G N 1.897 110.702 108.800 0.007 0.000 2.513 61 G HA2 0.653 4.615 3.960 0.002 0.000 0.317 61 G HA3 0.653 4.615 3.960 0.002 0.000 0.317 61 G C -0.794 174.115 174.900 0.015 0.000 1.277 61 G CA -0.770 44.334 45.100 0.007 0.000 0.955 61 G HN 0.602 nan 8.290 nan 0.000 0.484 62 I N -0.071 120.505 120.570 0.010 0.000 2.608 62 I HA 0.792 4.963 4.170 0.002 0.000 0.295 62 I C 0.452 176.579 176.117 0.016 0.000 1.049 62 I CA -1.307 60.010 61.300 0.028 0.000 1.063 62 I CB 2.415 40.438 38.000 0.039 0.000 1.248 62 I HN 0.574 nan 8.210 nan 0.000 0.424 63 G N 2.286 111.097 108.800 0.019 0.000 2.365 63 G HA2 0.302 4.263 3.960 0.002 0.000 0.249 63 G HA3 0.302 4.263 3.960 0.002 0.000 0.249 63 G C 0.301 175.208 174.900 0.011 0.000 1.288 63 G CA 0.044 45.148 45.100 0.005 0.000 0.887 63 G HN 0.805 nan 8.290 nan 0.000 0.524 64 S N 1.667 117.376 115.700 0.015 0.000 2.613 64 S HA 0.267 4.738 4.470 0.002 0.000 0.235 64 S C -0.214 174.453 174.600 0.112 0.000 1.073 64 S CA -0.088 58.134 58.200 0.037 0.000 0.899 64 S CB 0.117 63.319 63.200 0.003 0.000 0.818 64 S HN 0.678 nan 8.310 nan 0.000 0.484 65 Y N 0.280 120.545 120.300 -0.058 0.000 2.552 65 Y HA 0.627 5.178 4.550 0.002 0.000 0.337 65 Y C -1.617 174.263 175.900 -0.033 0.000 1.094 65 Y CA -0.824 57.250 58.100 -0.043 0.000 1.028 65 Y CB 1.612 40.043 38.460 -0.048 0.000 1.321 65 Y HN -0.054 nan 8.280 nan 0.000 0.456 66 V N 5.268 124.714 119.914 -0.779 0.000 3.012 66 V HA 0.647 4.769 4.120 0.002 0.000 0.307 66 V C -1.788 173.825 176.094 -0.800 0.000 1.166 66 V CA -0.304 61.654 62.300 -0.571 0.000 0.974 66 V CB 2.088 33.748 31.823 -0.272 0.000 1.040 66 V HN 0.896 nan 8.190 nan 0.000 0.428 67 E N 4.261 124.206 120.200 -0.425 0.000 2.343 67 E HA 0.824 5.175 4.350 0.002 0.000 0.278 67 E C -1.494 175.045 176.600 -0.100 0.000 0.910 67 E CA -0.488 55.766 56.400 -0.244 0.000 0.757 67 E CB 2.273 31.929 29.700 -0.072 0.000 1.218 67 E HN 1.209 nan 8.360 nan 0.000 0.435 68 A N 3.974 126.754 122.820 -0.066 0.000 2.513 68 A HA 0.559 4.880 4.320 0.002 0.000 0.296 68 A C -1.391 176.184 177.584 -0.014 0.000 1.052 68 A CA -0.687 51.321 52.037 -0.048 0.000 0.714 68 A CB 1.603 20.552 19.000 -0.085 0.000 1.279 68 A HN 0.599 nan 8.150 nan 0.000 0.397 69 R N 1.705 122.205 120.500 -0.000 0.000 2.343 69 R HA 0.432 4.774 4.340 0.002 0.000 0.320 69 R C -0.991 175.344 176.300 0.059 0.000 0.956 69 R CA -0.387 55.736 56.100 0.038 0.000 0.836 69 R CB 0.615 30.937 30.300 0.036 0.000 1.151 69 R HN 0.926 nan 8.270 nan 0.000 0.450 70 H N 5.184 124.253 119.070 -0.000 0.000 2.911 70 H HA 0.144 4.701 4.556 0.002 0.000 0.273 70 H C 0.728 176.057 175.328 0.001 0.000 1.157 70 H CA -0.337 55.711 56.048 -0.000 0.000 1.402 70 H CB 0.764 30.524 29.762 -0.003 0.000 1.463 70 H HN 0.591 nan 8.280 nan 0.000 0.475 71 L N 3.469 124.813 121.223 0.202 0.000 2.253 71 L HA 0.309 4.650 4.340 0.002 0.000 0.205 71 L C 0.909 177.831 176.870 0.088 0.000 1.078 71 L CA 0.408 55.311 54.840 0.105 0.000 0.805 71 L CB 0.157 42.254 42.059 0.062 0.000 0.963 71 L HN 0.495 nan 8.230 nan 0.000 0.459 72 A N -1.165 121.742 122.820 0.145 0.000 2.564 72 A HA 0.738 5.059 4.320 0.002 0.000 0.288 72 A C -0.734 176.925 177.584 0.125 0.000 1.164 72 A CA -0.419 51.669 52.037 0.085 0.000 0.712 72 A CB 1.424 20.467 19.000 0.072 0.000 1.303 72 A HN -0.054 nan 8.150 nan 0.000 0.418 73 S N -0.832 114.902 115.700 0.057 0.000 2.690 73 S HA 0.815 5.286 4.470 0.002 0.000 0.291 73 S C -0.182 174.480 174.600 0.104 0.000 1.138 73 S CA 0.050 58.296 58.200 0.077 0.000 1.013 73 S CB 1.659 64.849 63.200 -0.016 0.000 1.053 73 S HN 1.687 nan 8.310 nan 0.000 0.539 74 A N 1.645 124.542 122.820 0.129 0.000 2.359 74 A HA 0.704 5.025 4.320 0.002 0.000 0.303 74 A C -0.886 176.716 177.584 0.030 0.000 1.066 74 A CA -0.644 51.420 52.037 0.046 0.000 0.730 74 A CB 0.508 19.485 19.000 -0.038 0.000 1.211 74 A HN 0.718 nan 8.150 nan 0.000 0.439 75 L N 2.385 123.601 121.223 -0.010 0.000 2.379 75 L HA 0.410 4.751 4.340 0.002 0.000 0.269 75 L C -2.103 174.743 176.870 -0.040 0.000 1.084 75 L CA -2.097 52.734 54.840 -0.015 0.000 0.802 75 L CB 1.094 43.144 42.059 -0.017 0.000 1.175 75 L HN 0.428 nan 8.230 nan 0.000 0.448 76 P HA 0.157 nan 4.420 nan 0.000 0.264 76 P C 0.105 177.370 177.300 -0.059 0.000 1.183 76 P CA 0.630 63.696 63.100 -0.057 0.000 0.763 76 P CB 0.525 32.196 31.700 -0.047 0.000 0.807 80 V N 1.877 121.677 119.914 -0.189 0.000 2.709 80 V HA 0.565 4.686 4.120 0.002 0.000 0.308 80 V C -0.708 175.314 176.094 -0.119 0.000 1.062 80 V CA -0.800 61.398 62.300 -0.171 0.000 0.901 80 V CB 2.255 33.877 31.823 -0.335 0.000 1.003 80 V HN 0.629 nan 8.190 nan 0.000 0.425 81 R N 3.030 123.529 120.500 -0.002 0.000 2.480 81 R HA 0.798 5.139 4.340 0.002 0.000 0.306 81 R C -1.947 174.447 176.300 0.156 0.000 0.958 81 R CA -0.373 55.752 56.100 0.041 0.000 0.861 81 R CB 2.009 32.345 30.300 0.060 0.000 1.171 81 R HN 0.522 nan 8.270 nan 0.000 0.445 82 V N 5.271 125.280 119.914 0.158 0.000 2.384 82 V HA 0.406 4.527 4.120 0.002 0.000 0.287 82 V C -0.537 175.671 176.094 0.190 0.000 1.020 82 V CA -0.761 61.657 62.300 0.198 0.000 0.850 82 V CB 1.761 33.754 31.823 0.283 0.000 0.987 82 V HN 0.517 nan 8.190 nan 0.000 0.436 83 V N 4.158 124.180 119.914 0.180 0.000 2.409 83 V HA 0.785 4.906 4.120 0.002 0.000 0.291 83 V C 0.373 176.546 176.094 0.131 0.000 1.020 83 V CA -0.512 61.884 62.300 0.160 0.000 0.848 83 V CB 1.564 33.505 31.823 0.197 0.000 0.990 83 V HN 0.969 nan 8.190 nan 0.000 0.430 84 A N 5.301 128.195 122.820 0.124 0.000 2.305 84 A HA 0.889 5.210 4.320 0.002 0.000 0.322 84 A C -0.175 177.483 177.584 0.125 0.000 1.187 84 A CA -0.723 51.388 52.037 0.125 0.000 0.825 84 A CB 0.982 20.064 19.000 0.136 0.000 1.164 84 A HN 0.861 nan 8.150 nan 0.000 0.498 85 R N 1.686 122.266 120.500 0.135 0.000 2.513 85 R HA 0.274 4.616 4.340 0.002 0.000 0.301 85 R C -0.796 175.623 176.300 0.197 0.000 0.968 85 R CA -0.514 55.673 56.100 0.144 0.000 0.872 85 R CB 0.889 31.249 30.300 0.100 0.000 1.177 85 R HN 1.009 nan 8.270 nan 0.000 0.444 86 H N 3.705 122.858 119.070 0.138 0.000 3.026 86 H HA -0.040 4.517 4.556 0.002 0.000 0.289 86 H C 0.099 175.481 175.328 0.091 0.000 1.022 86 H CA 0.617 56.737 56.048 0.121 0.000 1.477 86 H CB 1.113 30.945 29.762 0.115 0.000 1.510 86 H HN 0.821 nan 8.280 nan 0.000 0.535 87 E N 4.453 124.562 120.200 -0.152 0.000 2.057 87 E HA 0.009 4.360 4.350 0.002 0.000 0.190 87 E C -0.292 176.044 176.600 -0.439 0.000 0.969 87 E CA 0.476 56.755 56.400 -0.202 0.000 0.812 87 E CB 0.408 30.089 29.700 -0.031 0.000 0.777 87 E HN 0.767 nan 8.360 nan 0.000 0.455 88 K N -1.454 118.687 120.400 -0.432 0.000 2.685 88 K HA 0.332 4.653 4.320 0.002 0.000 0.290 88 K C -1.591 175.112 176.600 0.172 0.000 1.018 88 K CA -0.855 55.255 56.287 -0.295 0.000 0.860 88 K CB 1.676 34.055 32.500 -0.202 0.000 1.498 88 K HN -0.173 nan 8.250 nan 0.000 0.390 89 T N 1.351 116.046 114.554 0.236 0.000 2.841 89 T HA 0.335 4.686 4.350 0.002 0.000 0.285 89 T C -1.402 173.394 174.700 0.160 0.000 0.991 89 T CA -0.703 61.567 62.100 0.283 0.000 0.966 89 T CB 1.227 70.225 68.868 0.217 0.000 0.962 89 T HN 0.503 nan 8.240 nan 0.000 0.438 90 E N 2.152 122.475 120.200 0.204 0.000 2.220 90 E HA 0.534 4.886 4.350 0.002 0.000 0.256 90 E C 0.782 177.449 176.600 0.112 0.000 0.881 90 E CA -0.750 55.725 56.400 0.124 0.000 0.766 90 E CB 1.841 31.608 29.700 0.111 0.000 1.187 90 E HN 0.889 nan 8.360 nan 0.000 0.419 91 G N 4.523 113.361 108.800 0.062 0.000 2.561 91 G HA2 -0.385 3.577 3.960 0.002 0.000 0.289 91 G HA3 -0.385 3.577 3.960 0.002 0.000 0.289 91 G C 0.461 175.385 174.900 0.039 0.000 1.169 91 G CA 0.492 45.617 45.100 0.043 0.000 0.980 91 G HN 0.689 nan 8.290 nan 0.000 0.550 92 N N 0.970 119.688 118.700 0.030 0.000 2.279 92 N HA 0.125 4.866 4.740 0.002 0.000 0.226 92 N C 0.569 176.084 175.510 0.009 0.000 1.126 92 N CA 0.396 53.455 53.050 0.014 0.000 0.846 92 N CB 0.403 38.890 38.487 0.000 0.000 1.050 92 N HN 0.803 nan 8.380 nan 0.000 0.502 93 R N 0.566 121.087 120.500 0.035 0.000 2.343 93 R HA 0.443 4.784 4.340 0.002 0.000 0.320 93 R C -1.406 174.912 176.300 0.030 0.000 0.956 93 R CA -0.505 55.584 56.100 -0.018 0.000 0.836 93 R CB 1.324 31.605 30.300 -0.033 0.000 1.151 93 R HN -0.117 nan 8.270 nan 0.000 0.450 94 V N 5.902 125.790 119.914 -0.043 0.000 2.370 94 V HA 0.309 4.431 4.120 0.002 0.000 0.279 94 V C -0.898 175.200 176.094 0.006 0.000 1.029 94 V CA -0.578 61.765 62.300 0.073 0.000 0.870 94 V CB 0.994 32.837 31.823 0.034 0.000 0.984 94 V HN 0.629 nan 8.190 nan 0.000 0.451 95 Y N 3.028 123.407 120.300 0.132 0.000 2.330 95 Y HA 0.735 5.286 4.550 0.002 0.000 0.336 95 Y C 0.444 176.425 175.900 0.135 0.000 1.036 95 Y CA -0.505 57.656 58.100 0.103 0.000 1.125 95 Y CB 1.759 40.244 38.460 0.042 0.000 1.194 95 Y HN 0.708 nan 8.280 nan 0.000 0.469 96 A N 4.016 126.981 122.820 0.242 0.000 2.414 96 A HA 0.853 5.175 4.320 0.002 0.000 0.306 96 A C -0.890 176.789 177.584 0.159 0.000 1.054 96 A CA -1.125 51.032 52.037 0.200 0.000 0.724 96 A CB 1.296 20.405 19.000 0.181 0.000 1.267 96 A HN 0.606 nan 8.150 nan 0.000 0.418 97 R N 0.651 121.230 120.500 0.131 0.000 2.428 97 R HA 0.675 5.017 4.340 0.002 0.000 0.294 97 R C -0.939 175.418 176.300 0.094 0.000 1.000 97 R CA -0.526 55.636 56.100 0.103 0.000 0.960 97 R CB 1.344 31.693 30.300 0.081 0.000 1.076 97 R HN 0.456 nan 8.270 nan 0.000 0.475 98 V N 2.197 122.155 119.914 0.073 0.000 2.876 98 V HA 0.464 4.586 4.120 0.002 0.000 0.312 98 V C -0.365 175.740 176.094 0.019 0.000 1.085 98 V CA -0.879 61.457 62.300 0.061 0.000 0.945 98 V CB 2.519 34.377 31.823 0.059 0.000 1.017 98 V HN 0.803 nan 8.190 nan 0.000 0.428 99 E N 2.597 122.795 120.200 -0.003 0.000 2.331 99 E HA 0.852 5.204 4.350 0.002 0.000 0.275 99 E C -1.047 175.410 176.600 -0.239 0.000 0.895 99 E CA -1.003 55.312 56.400 -0.142 0.000 0.753 99 E CB 2.711 32.335 29.700 -0.127 0.000 1.216 99 E HN 0.795 nan 8.360 nan 0.000 0.434 100 A N 2.241 124.815 122.820 -0.410 0.000 2.386 100 A HA 0.729 5.050 4.320 0.002 0.000 0.311 100 A C -1.759 175.500 177.584 -0.542 0.000 1.068 100 A CA -0.632 51.228 52.037 -0.296 0.000 0.743 100 A CB 0.804 19.780 19.000 -0.039 0.000 1.258 100 A HN 0.558 nan 8.150 nan 0.000 0.429 101 Y N 0.898 121.218 120.300 0.034 0.000 2.545 101 Y HA 0.501 5.052 4.550 0.002 0.000 0.348 101 Y C 0.408 176.298 175.900 -0.017 0.000 1.002 101 Y CA -1.083 57.026 58.100 0.014 0.000 1.039 101 Y CB 1.762 40.223 38.460 0.002 0.000 1.271 101 Y HN 0.882 nan 8.280 nan 0.000 0.467 102 N N -0.569 118.211 118.700 0.134 0.000 2.491 102 N HA 0.161 4.903 4.740 0.002 0.000 0.279 102 N C 0.642 176.169 175.510 0.029 0.000 1.236 102 N CA -0.689 52.383 53.050 0.036 0.000 0.982 102 N CB 0.445 38.944 38.487 0.020 0.000 1.194 102 N HN 0.808 nan 8.380 nan 0.000 0.582 103 E N -0.735 119.455 120.200 -0.017 0.000 2.160 103 E HA -0.111 4.240 4.350 0.002 0.000 0.195 103 E C 1.111 177.703 176.600 -0.013 0.000 0.991 103 E CA 0.994 57.378 56.400 -0.026 0.000 0.810 103 E CB -0.162 29.513 29.700 -0.042 0.000 0.742 103 E HN 0.581 nan 8.360 nan 0.000 0.466 104 L N -0.930 120.294 121.223 0.001 0.000 2.610 104 L HA 0.116 4.458 4.340 0.002 0.000 0.232 104 L C 1.566 178.444 176.870 0.014 0.000 1.149 104 L CA 0.510 55.353 54.840 0.004 0.000 0.872 104 L CB 0.053 42.117 42.059 0.008 0.000 0.992 104 L HN 0.445 nan 8.230 nan 0.000 0.447 105 G N -0.613 108.206 108.800 0.033 0.000 2.175 105 G HA2 -0.219 3.742 3.960 0.002 0.000 0.244 105 G HA3 -0.219 3.742 3.960 0.002 0.000 0.244 105 G C -0.082 174.896 174.900 0.130 0.000 0.982 105 G CA -0.174 44.951 45.100 0.042 0.000 0.641 105 G HN 0.331 nan 8.290 nan 0.000 0.527 106 D N 0.181 120.655 120.400 0.123 0.000 2.414 106 D HA 0.340 4.981 4.640 0.002 0.000 0.242 106 D C 0.663 177.079 176.300 0.194 0.000 1.129 106 D CA -0.210 53.869 54.000 0.132 0.000 0.885 106 D CB 1.478 42.327 40.800 0.081 0.000 1.198 106 D HN 0.265 nan 8.370 nan 0.000 0.437 107 L N 3.200 124.517 121.223 0.157 0.000 2.342 107 L HA 0.147 4.489 4.340 0.002 0.000 0.285 107 L C 1.003 177.867 176.870 -0.010 0.000 1.095 107 L CA 0.114 54.965 54.840 0.019 0.000 0.843 107 L CB -0.052 42.022 42.059 0.025 0.000 1.201 107 L HN 0.427 nan 8.230 nan 0.000 0.445 108 I N 1.603 122.149 120.570 -0.039 0.000 3.427 108 I HA 0.535 4.706 4.170 0.002 0.000 0.288 108 I C 0.754 176.892 176.117 0.035 0.000 1.249 108 I CA 0.242 61.578 61.300 0.061 0.000 1.421 108 I CB -0.048 38.028 38.000 0.127 0.000 1.086 108 I HN 0.619 nan 8.210 nan 0.000 0.448 109 G N 1.298 110.045 108.800 -0.088 0.000 2.702 109 G HA2 0.543 4.504 3.960 0.002 0.000 0.296 109 G HA3 0.543 4.504 3.960 0.002 0.000 0.296 109 G C -1.400 173.428 174.900 -0.119 0.000 1.463 109 G CA -0.190 44.850 45.100 -0.100 0.000 0.890 109 G HN 0.279 nan 8.290 nan 0.000 0.534 110 V N -0.836 119.038 119.914 -0.067 0.000 2.841 110 V HA 1.075 5.196 4.120 0.002 0.000 0.310 110 V C 0.283 176.366 176.094 -0.017 0.000 1.090 110 V CA 0.178 62.451 62.300 -0.045 0.000 0.930 110 V CB 1.346 33.156 31.823 -0.022 0.000 1.014 110 V HN 2.085 nan 8.190 nan 0.000 0.425 111 G N 3.348 112.149 108.800 0.002 0.000 2.500 111 G HA2 0.828 4.789 3.960 0.002 0.000 0.299 111 G HA3 0.828 4.789 3.960 0.002 0.000 0.299 111 G C -1.231 173.703 174.900 0.057 0.000 1.242 111 G CA -0.396 44.717 45.100 0.021 0.000 0.859 111 G HN 1.412 nan 8.290 nan 0.000 0.481 112 R N -1.650 118.894 120.500 0.073 0.000 2.712 112 R HA 0.743 5.084 4.340 0.002 0.000 0.272 112 R C -1.210 175.166 176.300 0.126 0.000 1.032 112 R CA -0.334 55.843 56.100 0.128 0.000 0.874 112 R CB 1.396 31.813 30.300 0.194 0.000 1.256 112 R HN 1.118 nan 8.270 nan 0.000 0.468 113 T N -1.790 112.851 114.554 0.145 0.000 2.883 113 T HA 0.581 4.933 4.350 0.002 0.000 0.296 113 T C -0.894 173.870 174.700 0.107 0.000 1.117 113 T CA -0.919 61.252 62.100 0.118 0.000 1.006 113 T CB 2.426 71.322 68.868 0.047 0.000 1.191 113 T HN 0.651 nan 8.240 nan 0.000 0.508 114 E N 0.471 120.706 120.200 0.058 0.000 2.292 114 E HA 0.443 4.795 4.350 0.002 0.000 0.272 114 E C -1.162 175.391 176.600 -0.078 0.000 0.881 114 E CA -0.773 55.549 56.400 -0.131 0.000 0.754 114 E CB 2.558 32.131 29.700 -0.213 0.000 1.201 114 E HN 0.594 nan 8.360 nan 0.000 0.425 115 Q N 1.103 120.839 119.800 -0.106 0.000 2.375 115 Q HA 0.539 4.881 4.340 0.002 0.000 0.271 115 Q C -1.147 174.813 176.000 -0.066 0.000 1.074 115 Q CA -0.933 54.839 55.803 -0.052 0.000 0.808 115 Q CB 3.042 31.770 28.738 -0.017 0.000 1.327 115 Q HN 0.227 nan 8.270 nan 0.000 0.441 116 V N 3.097 122.986 119.914 -0.041 0.000 2.398 116 V HA 0.360 4.481 4.120 0.002 0.000 0.286 116 V C -0.377 175.702 176.094 -0.024 0.000 1.026 116 V CA -0.762 61.516 62.300 -0.037 0.000 0.868 116 V CB 1.378 33.181 31.823 -0.033 0.000 0.982 116 V HN 0.635 nan 8.190 nan 0.000 0.443 117 I N 6.525 127.083 120.570 -0.021 0.000 2.325 117 I HA 0.515 4.687 4.170 0.002 0.000 0.291 117 I C -0.128 175.976 176.117 -0.022 0.000 1.019 117 I CA -0.022 61.269 61.300 -0.016 0.000 1.302 117 I CB 0.757 38.751 38.000 -0.010 0.000 1.401 117 I HN 0.428 nan 8.210 nan 0.000 0.485 118 L N 7.220 128.426 121.223 -0.028 0.000 2.415 118 L HA 0.508 4.849 4.340 0.002 0.000 0.256 118 L C -2.604 174.242 176.870 -0.040 0.000 1.010 118 L CA -1.887 52.930 54.840 -0.039 0.000 0.826 118 L CB 2.915 44.938 42.059 -0.060 0.000 1.405 118 L HN 0.257 nan 8.230 nan 0.000 0.410 119 P HA 0.130 nan 4.420 nan 0.000 0.271 119 P C -0.138 177.131 177.300 -0.052 0.000 1.216 119 P CA -0.212 62.866 63.100 -0.037 0.000 0.776 119 P CB 0.652 32.332 31.700 -0.033 0.000 0.881 120 K N 2.380 122.756 120.400 -0.040 0.000 2.160 120 K HA -0.203 4.118 4.320 0.002 0.000 0.206 120 K C 1.844 178.407 176.600 -0.062 0.000 1.047 120 K CA 1.859 58.119 56.287 -0.046 0.000 0.930 120 K CB -0.489 31.999 32.500 -0.020 0.000 0.720 120 K HN 0.474 nan 8.250 nan 0.000 0.450 121 A N 1.733 124.524 122.820 -0.049 0.000 1.933 121 A HA -0.215 4.106 4.320 0.002 0.000 0.218 121 A C 2.054 179.593 177.584 -0.075 0.000 1.175 121 A CA 1.773 53.781 52.037 -0.048 0.000 0.628 121 A CB -0.295 18.686 19.000 -0.032 0.000 0.814 121 A HN 0.127 nan 8.150 nan 0.000 0.444 122 K N -0.016 120.333 120.400 -0.085 0.000 2.057 122 K HA -0.042 4.279 4.320 0.002 0.000 0.206 122 K C 1.661 178.148 176.600 -0.188 0.000 1.050 122 K CA 1.848 58.071 56.287 -0.107 0.000 0.935 122 K CB -0.750 31.698 32.500 -0.087 0.000 0.715 122 K HN 0.170 nan 8.250 nan 0.000 0.439 123 V N 1.654 121.426 119.914 -0.237 0.000 2.295 123 V HA -0.245 3.877 4.120 0.002 0.000 0.246 123 V C 2.098 177.816 176.094 -0.627 0.000 1.049 123 V CA 2.268 64.291 62.300 -0.462 0.000 1.024 123 V CB -0.522 31.083 31.823 -0.362 0.000 0.648 123 V HN 0.422 nan 8.190 nan 0.000 0.447 124 E N 0.343 120.362 120.200 -0.302 0.000 2.110 124 E HA -0.196 4.155 4.350 0.002 0.000 0.193 124 E C 2.309 178.847 176.600 -0.104 0.000 0.988 124 E CA 1.278 57.591 56.400 -0.144 0.000 0.804 124 E CB -0.339 29.342 29.700 -0.032 0.000 0.745 124 E HN 0.612 nan 8.360 nan 0.000 0.458 125 A N 1.240 123.990 122.820 -0.116 0.000 1.933 125 A HA -0.141 4.181 4.320 0.002 0.000 0.218 125 A C 2.190 179.736 177.584 -0.062 0.000 1.175 125 A CA 0.947 52.947 52.037 -0.063 0.000 0.628 125 A CB -0.528 18.436 19.000 -0.059 0.000 0.814 125 A HN 0.115 nan 8.150 nan 0.000 0.444 126 L N -1.698 119.431 121.223 -0.158 0.000 2.027 126 L HA -0.150 4.191 4.340 0.002 0.000 0.206 126 L C 2.438 179.342 176.870 0.056 0.000 1.074 126 L CA 1.170 55.944 54.840 -0.111 0.000 0.745 126 L CB -0.614 41.305 42.059 -0.233 0.000 0.898 126 L HN 0.343 nan 8.230 nan 0.000 0.433 127 F N -0.002 119.952 119.950 0.006 0.000 2.186 127 F HA -0.131 4.397 4.527 0.002 0.000 0.299 127 F C 2.736 178.552 175.800 0.027 0.000 1.090 127 F CA 0.978 58.985 58.000 0.011 0.000 1.307 127 F CB -0.962 38.043 39.000 0.010 0.000 1.019 127 F HN 0.023 nan 8.300 nan 0.000 0.489 128 R N 0.407 121.025 120.500 0.197 0.000 2.075 128 R HA -0.175 4.167 4.340 0.002 0.000 0.232 128 R C 2.429 178.793 176.300 0.107 0.000 1.126 128 R CA 1.241 57.418 56.100 0.129 0.000 0.963 128 R CB -0.129 30.219 30.300 0.080 0.000 0.858 128 R HN 0.006 nan 8.270 nan 0.000 0.435 129 R N 0.853 121.404 120.500 0.086 0.000 2.081 129 R HA -0.119 4.222 4.340 0.002 0.000 0.235 129 R C 2.064 178.419 176.300 0.091 0.000 1.131 129 R CA 1.441 57.583 56.100 0.071 0.000 0.960 129 R CB -0.943 29.385 30.300 0.046 0.000 0.856 129 R HN 0.335 nan 8.270 nan 0.000 0.436 130 L N 0.874 122.164 121.223 0.111 0.000 2.046 130 L HA -0.064 4.278 4.340 0.002 0.000 0.208 130 L C 2.153 179.111 176.870 0.148 0.000 1.077 130 L CA 2.030 56.932 54.840 0.103 0.000 0.747 130 L CB -0.603 41.514 42.059 0.096 0.000 0.896 130 L HN 0.250 nan 8.230 nan 0.000 0.432 131 K N -0.588 119.919 120.400 0.178 0.000 2.097 131 K HA -0.170 4.152 4.320 0.002 0.000 0.205 131 K C 1.905 178.630 176.600 0.208 0.000 1.050 131 K CA 1.597 58.034 56.287 0.249 0.000 0.938 131 K CB -0.045 32.576 32.500 0.202 0.000 0.718 131 K HN 0.504 nan 8.250 nan 0.000 0.442 132 E N -0.006 120.275 120.200 0.136 0.000 2.106 132 E HA -0.174 4.178 4.350 0.002 0.000 0.192 132 E C 2.108 178.773 176.600 0.108 0.000 0.984 132 E CA 0.932 57.390 56.400 0.096 0.000 0.806 132 E CB 0.020 29.761 29.700 0.068 0.000 0.750 132 E HN 0.265 nan 8.360 nan 0.000 0.458 133 R N -0.081 120.496 120.500 0.127 0.000 2.092 133 R HA -0.137 4.204 4.340 0.002 0.000 0.231 133 R C 2.060 178.480 176.300 0.200 0.000 1.119 133 R CA 1.201 57.376 56.100 0.125 0.000 0.970 133 R CB -0.255 30.103 30.300 0.097 0.000 0.864 133 R HN 0.280 nan 8.270 nan 0.000 0.440 134 W N 2.424 123.729 121.300 0.007 0.000 2.379 134 W HA -0.108 4.554 4.660 0.002 0.000 0.307 134 W C 1.413 177.933 176.519 0.001 0.000 1.200 134 W CA 1.166 58.512 57.345 0.002 0.000 1.297 134 W CB -0.319 29.141 29.460 -0.000 0.000 1.140 134 W HN 0.050 nan 8.180 nan 0.000 0.507 135 E N -0.174 120.074 120.200 0.080 0.000 2.153 135 E HA -0.148 4.203 4.350 0.002 0.000 0.194 135 E C 2.176 178.758 176.600 -0.029 0.000 0.988 135 E CA 1.237 57.588 56.400 -0.082 0.000 0.811 135 E CB -0.533 29.135 29.700 -0.054 0.000 0.746 135 E HN 0.226 nan 8.360 nan 0.000 0.466 136 A N 1.344 124.184 122.820 0.033 0.000 2.178 136 A HA -0.117 4.205 4.320 0.002 0.000 0.218 136 A C 1.047 178.649 177.584 0.030 0.000 1.157 136 A CA 0.809 52.864 52.037 0.030 0.000 0.689 136 A CB -0.036 18.992 19.000 0.046 0.000 0.787 136 A HN 0.043 nan 8.150 nan 0.000 0.465 137 E N 0.000 120.228 120.200 0.047 0.000 2.725 137 E HA 0.000 4.351 4.350 0.002 0.000 0.291 137 E CA 0.000 56.431 56.400 0.052 0.000 0.976 137 E CB 0.000 29.775 29.700 0.125 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440