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 2dzb_1_B DATA FIRST_RESID 15 DATA SEQUENCE RTLWLRDRAL DLDRVRLLGV LNLTPDXXXX XXXXXXPERA LERAREMVAE DATA SEQUENCE GADILDLGAE STXXXXXXXP VEEEKRRLLP VLEAVLSLGV PVSVDTRKPE DATA SEQUENCE VAEEALKLGA HLLNDVTGLR DERMVALAAR HGVAAVVMHM PXXXXXXXXA DATA SEQUENCE HARYRDVVAE VKAFLEAQAR RALSAGVPQV VLDPGFGFGK LLEHNLALLR DATA SEQUENCE RLDEIVALGH PVLVGLSRKR TIGELSGVED PAQRVHGSVA AHLFAVMKGV DATA SEQUENCE RLLRVHDVRA HREALGVWEA LY 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.327 176.300 0.045 0.000 0.893 15 R CA 0.000 56.120 56.100 0.033 0.000 0.921 15 R CB 0.000 30.318 30.300 0.030 0.000 0.687 16 T N -1.217 113.373 114.554 0.060 0.000 2.841 16 T HA 0.658 5.009 4.350 0.002 0.000 0.296 16 T C -1.640 173.121 174.700 0.102 0.000 1.166 16 T CA -0.850 61.296 62.100 0.077 0.000 1.007 16 T CB 1.715 70.641 68.868 0.097 0.000 1.253 16 T HN 0.294 nan 8.240 nan 0.000 0.511 17 L N 2.086 123.371 121.223 0.103 0.000 2.325 17 L HA 0.534 4.876 4.340 0.002 0.000 0.281 17 L C -0.548 176.424 176.870 0.170 0.000 1.004 17 L CA -0.839 54.074 54.840 0.120 0.000 0.823 17 L CB 1.276 43.371 42.059 0.061 0.000 1.236 17 L HN 0.861 nan 8.230 nan 0.000 0.415 18 W N 7.629 128.943 121.300 0.023 0.000 2.303 18 W HA 0.289 4.951 4.660 0.003 0.000 0.318 18 W C -1.165 175.378 176.519 0.040 0.000 1.362 18 W CA -0.510 56.852 57.345 0.029 0.000 1.234 18 W CB 0.966 30.444 29.460 0.029 0.000 1.248 18 W HN 0.498 nan 8.180 nan 0.000 0.546 19 L N 9.116 129.929 121.223 -0.683 0.000 2.784 19 L HA 0.167 4.508 4.340 0.002 0.000 0.241 19 L C 1.264 177.758 176.870 -0.627 0.000 1.352 19 L CA -0.284 54.273 54.840 -0.472 0.000 0.911 19 L CB 0.261 42.155 42.059 -0.275 0.000 1.227 19 L HN 0.733 nan 8.230 nan 0.000 0.501 20 R N 1.493 121.466 120.500 -0.878 0.000 1.384 20 R HA -0.263 4.078 4.340 0.002 0.000 0.053 20 R C 0.254 176.288 176.300 -0.444 0.000 0.951 20 R CA 2.653 58.499 56.100 -0.423 0.000 1.970 20 R CB -1.088 29.108 30.300 -0.174 0.000 0.294 20 R HN 0.705 nan 8.270 nan 0.000 0.723 21 D N 0.468 120.553 120.400 -0.526 0.000 2.582 21 D HA 0.145 4.786 4.640 0.002 0.000 0.246 21 D C 0.138 176.217 176.300 -0.369 0.000 1.334 21 D CA -0.031 53.800 54.000 -0.282 0.000 0.805 21 D CB 0.339 41.105 40.800 -0.057 0.000 1.087 21 D HN 0.617 nan 8.370 nan 0.000 0.499 22 R N -0.831 119.223 120.500 -0.742 0.000 2.716 22 R HA 0.739 5.080 4.340 0.002 0.000 0.271 22 R C -1.962 174.071 176.300 -0.446 0.000 1.028 22 R CA -0.978 54.885 56.100 -0.395 0.000 0.883 22 R CB 1.166 31.336 30.300 -0.216 0.000 1.250 22 R HN -0.077 nan 8.270 nan 0.000 0.465 23 A N 1.547 124.318 122.820 -0.082 0.000 2.350 23 A HA 0.687 5.008 4.320 0.002 0.000 0.324 23 A C -1.527 176.065 177.584 0.013 0.000 1.118 23 A CA -0.806 51.267 52.037 0.059 0.000 0.783 23 A CB 1.696 20.843 19.000 0.246 0.000 1.236 23 A HN 0.529 nan 8.150 nan 0.000 0.457 24 L N 2.103 123.337 121.223 0.017 0.000 2.319 24 L HA 0.418 4.759 4.340 0.002 0.000 0.281 24 L C -0.883 176.004 176.870 0.028 0.000 1.005 24 L CA -0.284 54.556 54.840 0.001 0.000 0.828 24 L CB 1.343 43.386 42.059 -0.027 0.000 1.227 24 L HN 0.658 nan 8.230 nan 0.000 0.415 25 D N 5.519 125.934 120.400 0.025 0.000 2.389 25 D HA 0.132 4.773 4.640 0.002 0.000 0.247 25 D C 0.574 176.889 176.300 0.026 0.000 1.128 25 D CA 0.209 54.228 54.000 0.032 0.000 0.884 25 D CB 1.655 42.472 40.800 0.028 0.000 1.194 25 D HN 0.547 nan 8.370 nan 0.000 0.441 26 L N 2.003 123.245 121.223 0.031 0.000 2.791 26 L HA 0.016 4.357 4.340 0.002 0.000 0.239 26 L C 1.603 178.492 176.870 0.031 0.000 1.203 26 L CA -0.211 54.646 54.840 0.029 0.000 1.002 26 L CB -0.050 42.028 42.059 0.032 0.000 1.295 26 L HN 0.325 nan 8.230 nan 0.000 0.504 27 D N 1.399 121.818 120.400 0.032 0.000 2.310 27 D HA -0.145 4.497 4.640 0.002 0.000 0.212 27 D C 0.800 177.124 176.300 0.041 0.000 0.965 27 D CA 0.426 54.447 54.000 0.035 0.000 0.879 27 D CB 0.180 40.999 40.800 0.032 0.000 0.921 27 D HN 0.433 nan 8.370 nan 0.000 0.510 28 R N -0.930 119.592 120.500 0.037 0.000 2.808 28 R HA 0.590 4.931 4.340 0.002 0.000 0.272 28 R C -0.938 175.382 176.300 0.033 0.000 0.995 28 R CA -1.077 55.048 56.100 0.043 0.000 0.917 28 R CB 1.365 31.690 30.300 0.041 0.000 1.217 28 R HN -0.232 nan 8.270 nan 0.000 0.471 29 V N 2.571 122.508 119.914 0.038 0.000 2.673 29 V HA 0.156 4.277 4.120 0.002 0.000 0.303 29 V C 0.212 176.307 176.094 0.001 0.000 1.046 29 V CA 0.006 62.316 62.300 0.017 0.000 1.126 29 V CB 0.260 32.095 31.823 0.019 0.000 0.934 29 V HN 0.560 nan 8.190 nan 0.000 0.487 30 R N 4.849 125.338 120.500 -0.018 0.000 2.532 30 R HA 0.629 4.970 4.340 0.002 0.000 0.295 30 R C -0.867 175.396 176.300 -0.062 0.000 0.968 30 R CA -0.706 55.375 56.100 -0.032 0.000 0.916 30 R CB 1.494 31.776 30.300 -0.030 0.000 1.124 30 R HN 0.573 nan 8.270 nan 0.000 0.463 31 L N 3.515 124.697 121.223 -0.069 0.000 2.307 31 L HA 0.452 4.794 4.340 0.002 0.000 0.284 31 L C -0.449 176.357 176.870 -0.106 0.000 1.023 31 L CA -1.083 53.693 54.840 -0.107 0.000 0.810 31 L CB 1.190 43.192 42.059 -0.095 0.000 1.231 31 L HN 0.190 nan 8.230 nan 0.000 0.423 32 L N 3.143 124.288 121.223 -0.129 0.000 2.264 32 L HA 0.446 4.788 4.340 0.002 0.000 0.287 32 L C 0.709 177.496 176.870 -0.137 0.000 1.039 32 L CA 0.182 54.954 54.840 -0.113 0.000 0.829 32 L CB 1.288 43.288 42.059 -0.098 0.000 1.211 32 L HN 0.599 nan 8.230 nan 0.000 0.427 33 G N 3.356 112.085 108.800 -0.118 0.000 2.355 33 G HA2 0.440 4.402 3.960 0.002 0.000 0.276 33 G HA3 0.440 4.402 3.960 0.002 0.000 0.276 33 G C -0.300 174.513 174.900 -0.145 0.000 1.198 33 G CA -0.358 44.666 45.100 -0.127 0.000 0.876 33 G HN 0.307 nan 8.290 nan 0.000 0.478 34 V N 3.460 123.233 119.914 -0.234 0.000 2.530 34 V HA 0.238 4.359 4.120 0.002 0.000 0.282 34 V C 0.041 176.046 176.094 -0.149 0.000 1.048 34 V CA -0.422 61.720 62.300 -0.264 0.000 0.997 34 V CB 1.251 32.710 31.823 -0.605 0.000 0.987 34 V HN 0.576 nan 8.190 nan 0.000 0.477 35 L N 5.709 126.889 121.223 -0.073 0.000 2.388 35 L HA 0.516 4.858 4.340 0.002 0.000 0.267 35 L C -0.355 176.519 176.870 0.007 0.000 0.995 35 L CA -0.282 54.547 54.840 -0.018 0.000 0.864 35 L CB 1.188 43.238 42.059 -0.016 0.000 1.216 35 L HN 0.685 nan 8.230 nan 0.000 0.430 36 N N 4.317 123.042 118.700 0.041 0.000 2.408 36 N HA 0.288 5.029 4.740 0.002 0.000 0.257 36 N C -0.315 175.218 175.510 0.039 0.000 1.064 36 N CA -0.110 52.973 53.050 0.055 0.000 0.952 36 N CB 0.649 39.195 38.487 0.098 0.000 1.093 36 N HN 0.698 nan 8.380 nan 0.000 0.490 37 L N 2.953 124.193 121.223 0.029 0.000 2.978 37 L HA 0.251 4.593 4.340 0.002 0.000 0.239 37 L C 0.331 177.213 176.870 0.020 0.000 1.293 37 L CA -0.385 54.468 54.840 0.021 0.000 1.085 37 L CB -0.820 41.248 42.059 0.014 0.000 1.432 37 L HN 0.613 nan 8.230 nan 0.000 0.512 38 T N -4.782 109.787 114.554 0.025 0.000 2.930 38 T HA 0.481 4.832 4.350 0.002 0.000 0.290 38 T C -1.814 172.897 174.700 0.018 0.000 1.052 38 T CA -1.434 60.678 62.100 0.021 0.000 1.017 38 T CB 2.294 71.177 68.868 0.025 0.000 1.137 38 T HN -0.121 nan 8.240 nan 0.000 0.511 39 P HA 0.138 nan 4.420 nan 0.000 0.226 39 P C -0.052 177.252 177.300 0.007 0.000 1.161 39 P CA 0.507 63.613 63.100 0.009 0.000 0.804 39 P CB -0.009 31.694 31.700 0.006 0.000 0.829 52 E N -0.116 120.087 120.200 0.005 0.000 2.391 52 E HA 0.187 4.539 4.350 0.002 0.000 0.206 52 E C 1.506 178.109 176.600 0.005 0.000 0.851 52 E CA -0.092 56.311 56.400 0.004 0.000 1.059 52 E CB 0.377 30.079 29.700 0.004 0.000 1.065 52 E HN 0.191 nan 8.360 nan 0.000 0.512 53 R N 1.493 121.996 120.500 0.006 0.000 2.303 53 R HA -0.029 4.312 4.340 0.002 0.000 0.225 53 R C 2.171 178.475 176.300 0.007 0.000 1.114 53 R CA 1.013 57.117 56.100 0.006 0.000 1.007 53 R CB -0.335 29.969 30.300 0.007 0.000 0.861 53 R HN 0.111 nan 8.270 nan 0.000 0.471 54 A N 1.376 124.200 122.820 0.007 0.000 1.897 54 A HA -0.088 4.233 4.320 0.002 0.000 0.215 54 A C 2.104 179.691 177.584 0.004 0.000 1.181 54 A CA 0.723 52.764 52.037 0.007 0.000 0.620 54 A CB -0.390 18.614 19.000 0.007 0.000 0.821 54 A HN 0.270 nan 8.150 nan 0.000 0.443 55 L N -0.708 120.517 121.223 0.003 0.000 2.083 55 L HA -0.167 4.174 4.340 0.002 0.000 0.209 55 L C 2.624 179.495 176.870 0.001 0.000 1.083 55 L CA 1.735 56.576 54.840 0.002 0.000 0.752 55 L CB -0.284 41.776 42.059 0.002 0.000 0.899 55 L HN 0.415 nan 8.230 nan 0.000 0.433 56 E N 0.136 120.337 120.200 0.003 0.000 2.150 56 E HA -0.257 4.094 4.350 0.002 0.000 0.193 56 E C 2.153 178.755 176.600 0.004 0.000 0.985 56 E CA 0.854 57.256 56.400 0.003 0.000 0.814 56 E CB 0.051 29.754 29.700 0.004 0.000 0.752 56 E HN 0.275 nan 8.360 nan 0.000 0.466 57 R N 0.733 121.236 120.500 0.005 0.000 2.090 57 R HA 0.048 4.389 4.340 0.002 0.000 0.228 57 R C 2.004 178.304 176.300 0.001 0.000 1.110 57 R CA 1.611 57.715 56.100 0.006 0.000 0.973 57 R CB -0.820 29.487 30.300 0.011 0.000 0.869 57 R HN 0.084 nan 8.270 nan 0.000 0.440 58 A N 0.733 123.551 122.820 -0.003 0.000 1.877 58 A HA -0.110 4.211 4.320 0.002 0.000 0.216 58 A C 2.208 179.785 177.584 -0.010 0.000 1.186 58 A CA 1.511 53.542 52.037 -0.010 0.000 0.620 58 A CB -0.460 18.534 19.000 -0.010 0.000 0.822 58 A HN 0.373 nan 8.150 nan 0.000 0.443 59 R N -0.684 119.812 120.500 -0.006 0.000 2.120 59 R HA -0.151 4.190 4.340 0.002 0.000 0.234 59 R C 2.260 178.557 176.300 -0.005 0.000 1.123 59 R CA 1.488 57.584 56.100 -0.006 0.000 0.975 59 R CB -0.240 30.058 30.300 -0.003 0.000 0.866 59 R HN 0.790 nan 8.270 nan 0.000 0.446 60 E N 0.676 120.876 120.200 -0.002 0.000 2.047 60 E HA -0.169 4.182 4.350 0.002 0.000 0.191 60 E C 1.965 178.565 176.600 0.000 0.000 0.987 60 E CA 1.067 57.468 56.400 0.002 0.000 0.799 60 E CB 0.083 29.787 29.700 0.006 0.000 0.752 60 E HN 0.252 nan 8.360 nan 0.000 0.449 61 M N 0.124 119.721 119.600 -0.004 0.000 2.213 61 M HA -0.147 4.334 4.480 0.002 0.000 0.263 61 M C 2.263 178.555 176.300 -0.015 0.000 1.062 61 M CA 0.859 56.154 55.300 -0.010 0.000 1.105 61 M CB 0.042 32.630 32.600 -0.020 0.000 1.385 61 M HN 0.089 nan 8.290 nan 0.000 0.417 62 V N 0.289 120.193 119.914 -0.017 0.000 2.358 62 V HA -0.204 3.918 4.120 0.002 0.000 0.246 62 V C 2.614 178.700 176.094 -0.013 0.000 1.047 62 V CA 1.900 64.187 62.300 -0.021 0.000 1.035 62 V CB -1.086 30.723 31.823 -0.024 0.000 0.658 62 V HN 0.501 nan 8.190 nan 0.000 0.452 63 A N -0.536 122.280 122.820 -0.007 0.000 1.972 63 A HA -0.159 4.162 4.320 0.002 0.000 0.219 63 A C 2.045 179.631 177.584 0.003 0.000 1.169 63 A CA 1.352 53.388 52.037 -0.002 0.000 0.635 63 A CB -0.310 18.690 19.000 0.001 0.000 0.810 63 A HN 0.489 nan 8.150 nan 0.000 0.446 64 E N -1.221 118.981 120.200 0.004 0.000 2.502 64 E HA 0.161 4.513 4.350 0.002 0.000 0.194 64 E C 1.139 177.746 176.600 0.012 0.000 1.062 64 E CA 0.721 57.129 56.400 0.012 0.000 0.867 64 E CB -0.064 29.647 29.700 0.017 0.000 0.888 64 E HN 0.808 nan 8.360 nan 0.000 0.510 65 G N 0.595 109.396 108.800 0.002 0.000 2.154 65 G HA2 -0.202 3.759 3.960 0.002 0.000 0.186 65 G HA3 -0.202 3.759 3.960 0.002 0.000 0.186 65 G C 0.400 175.292 174.900 -0.012 0.000 1.000 65 G CA -0.053 45.047 45.100 0.000 0.000 0.664 65 G HN 0.438 nan 8.290 nan 0.000 0.513 66 A N 0.296 123.102 122.820 -0.023 0.000 2.450 66 A HA 0.557 4.878 4.320 0.002 0.000 0.255 66 A C 1.126 178.680 177.584 -0.049 0.000 1.096 66 A CA 0.738 52.750 52.037 -0.041 0.000 0.778 66 A CB 0.314 19.285 19.000 -0.048 0.000 1.031 66 A HN 0.231 nan 8.150 nan 0.000 0.494 67 D N 1.316 121.682 120.400 -0.057 0.000 2.240 67 D HA 0.136 4.778 4.640 0.002 0.000 0.206 67 D C 0.255 176.503 176.300 -0.087 0.000 0.963 67 D CA 1.323 55.284 54.000 -0.065 0.000 0.863 67 D CB 0.268 41.034 40.800 -0.057 0.000 0.973 67 D HN 0.575 nan 8.370 nan 0.000 0.501 68 I N 0.708 121.226 120.570 -0.086 0.000 2.802 68 I HA 0.252 4.423 4.170 0.002 0.000 0.298 68 I C -0.968 175.100 176.117 -0.081 0.000 1.176 68 I CA -0.757 60.486 61.300 -0.095 0.000 1.025 68 I CB 2.980 40.928 38.000 -0.086 0.000 1.243 68 I HN -0.330 nan 8.210 nan 0.000 0.424 69 L N 3.380 124.560 121.223 -0.072 0.000 2.305 69 L HA 0.441 4.782 4.340 0.002 0.000 0.284 69 L C -1.010 175.831 176.870 -0.047 0.000 1.013 69 L CA -0.446 54.359 54.840 -0.058 0.000 0.819 69 L CB 1.528 43.560 42.059 -0.045 0.000 1.227 69 L HN 0.499 nan 8.230 nan 0.000 0.417 70 D N 3.623 123.989 120.400 -0.057 0.000 2.412 70 D HA 0.459 5.100 4.640 0.002 0.000 0.224 70 D C -1.000 175.278 176.300 -0.037 0.000 1.093 70 D CA -0.281 53.691 54.000 -0.045 0.000 0.850 70 D CB 0.924 41.689 40.800 -0.058 0.000 1.046 70 D HN 0.116 nan 8.370 nan 0.000 0.507 71 L N 3.281 124.493 121.223 -0.019 0.000 2.275 71 L HA 0.731 5.072 4.340 0.002 0.000 0.288 71 L C 0.831 177.699 176.870 -0.003 0.000 1.046 71 L CA -0.376 54.458 54.840 -0.010 0.000 0.805 71 L CB 1.815 43.871 42.059 -0.005 0.000 1.193 71 L HN 0.454 nan 8.230 nan 0.000 0.426 72 G N 1.158 109.962 108.800 0.006 0.000 2.591 72 G HA2 0.633 4.595 3.960 0.002 0.000 0.306 72 G HA3 0.633 4.595 3.960 0.002 0.000 0.306 72 G C -0.354 174.558 174.900 0.020 0.000 1.334 72 G CA 0.049 45.158 45.100 0.015 0.000 0.981 72 G HN 0.705 nan 8.290 nan 0.000 0.491 73 A N 1.103 123.933 122.820 0.017 0.000 2.508 73 A HA 0.560 4.881 4.320 0.002 0.000 0.250 73 A C 0.403 177.999 177.584 0.020 0.000 1.208 73 A CA 0.112 52.160 52.037 0.017 0.000 0.960 73 A CB 0.308 19.314 19.000 0.010 0.000 1.099 73 A HN 0.549 nan 8.150 nan 0.000 0.542 74 E N 1.296 121.512 120.200 0.026 0.000 2.216 74 E HA 0.419 4.770 4.350 0.002 0.000 0.260 74 E C -0.376 176.251 176.600 0.045 0.000 0.880 74 E CA -0.457 55.961 56.400 0.029 0.000 0.765 74 E CB 1.272 30.986 29.700 0.023 0.000 1.174 74 E HN 0.308 nan 8.360 nan 0.000 0.417 75 S N 2.764 118.489 115.700 0.043 0.000 2.558 75 S HA 0.112 4.584 4.470 0.002 0.000 0.288 75 S C 0.479 175.123 174.600 0.074 0.000 1.318 75 S CA -0.136 58.096 58.200 0.053 0.000 1.056 75 S CB 0.796 64.016 63.200 0.033 0.000 0.853 75 S HN 0.565 nan 8.310 nan 0.000 0.505 85 V N 0.737 120.654 119.914 0.004 0.000 2.808 85 V HA 0.187 4.308 4.120 0.002 0.000 0.308 85 V C 1.325 177.420 176.094 0.001 0.000 1.099 85 V CA -0.635 61.666 62.300 0.002 0.000 0.920 85 V CB 2.837 34.661 31.823 0.002 0.000 1.014 85 V HN 0.134 nan 8.190 nan 0.000 0.425 86 E N 2.475 122.675 120.200 0.000 0.000 2.118 86 E HA -0.222 4.129 4.350 0.002 0.000 0.195 86 E C 1.489 178.088 176.600 -0.001 0.000 0.992 86 E CA 1.789 58.189 56.400 -0.001 0.000 0.804 86 E CB 0.343 30.042 29.700 -0.002 0.000 0.741 86 E HN 0.796 nan 8.360 nan 0.000 0.458 87 E N 0.922 121.122 120.200 -0.000 0.000 2.118 87 E HA -0.187 4.164 4.350 0.002 0.000 0.195 87 E C 0.792 177.392 176.600 0.000 0.000 0.992 87 E CA 0.957 57.357 56.400 -0.000 0.000 0.804 87 E CB -0.388 29.312 29.700 0.000 0.000 0.741 87 E HN 0.461 nan 8.360 nan 0.000 0.458 88 E N 1.312 121.512 120.200 0.001 0.000 2.888 88 E HA 0.001 4.353 4.350 0.002 0.000 0.271 88 E C 0.678 177.278 176.600 0.001 0.000 1.527 88 E CA -0.094 56.307 56.400 0.001 0.000 1.700 88 E CB -0.211 29.490 29.700 0.002 0.000 1.410 88 E HN 0.150 nan 8.360 nan 0.000 0.445 89 K N 0.244 120.644 120.400 -0.000 0.000 2.519 89 K HA -0.117 4.204 4.320 0.002 0.000 0.196 89 K C 1.465 178.065 176.600 -0.000 0.000 1.041 89 K CA 0.533 56.819 56.287 -0.001 0.000 0.954 89 K CB 0.069 32.567 32.500 -0.003 0.000 0.774 89 K HN 0.175 nan 8.250 nan 0.000 0.480 90 R N 0.175 120.676 120.500 0.001 0.000 2.249 90 R HA -0.100 4.241 4.340 0.002 0.000 0.230 90 R C 1.926 178.227 176.300 0.002 0.000 1.121 90 R CA 0.923 57.024 56.100 0.001 0.000 0.997 90 R CB -0.192 30.109 30.300 0.002 0.000 0.867 90 R HN 0.162 nan 8.270 nan 0.000 0.465 91 R N 0.202 120.703 120.500 0.003 0.000 2.057 91 R HA -0.063 4.278 4.340 0.002 0.000 0.229 91 R C 2.079 178.381 176.300 0.004 0.000 1.136 91 R CA 1.138 57.241 56.100 0.004 0.000 0.952 91 R CB -0.292 30.011 30.300 0.006 0.000 0.848 91 R HN 0.120 nan 8.270 nan 0.000 0.430 92 L N 0.809 122.033 121.223 0.002 0.000 2.056 92 L HA -0.013 4.329 4.340 0.002 0.000 0.202 92 L C 2.056 178.925 176.870 -0.001 0.000 1.086 92 L CA 1.342 56.182 54.840 0.000 0.000 0.758 92 L CB -0.718 41.340 42.059 -0.002 0.000 0.912 92 L HN 0.097 nan 8.230 nan 0.000 0.446 93 L N 0.010 121.231 121.223 -0.003 0.000 2.030 93 L HA -0.269 4.072 4.340 0.002 0.000 0.222 93 L C 0.000 176.870 176.870 -0.001 0.000 1.082 93 L CA 2.103 56.941 54.840 -0.004 0.000 0.785 93 L CB -2.487 39.570 42.059 -0.004 0.000 0.895 93 L HN 0.277 nan 8.230 nan 0.000 0.439 94 P HA -0.146 nan 4.420 nan 0.000 0.215 94 P C 1.977 179.278 177.300 0.002 0.000 1.157 94 P CA 1.286 64.387 63.100 0.001 0.000 0.874 94 P CB 0.026 31.727 31.700 0.002 0.000 0.790 95 V N -0.520 119.396 119.914 0.002 0.000 2.307 95 V HA -0.209 3.912 4.120 0.002 0.000 0.245 95 V C 2.413 178.509 176.094 0.003 0.000 1.045 95 V CA 1.543 63.845 62.300 0.003 0.000 1.024 95 V CB -1.376 30.449 31.823 0.003 0.000 0.651 95 V HN 0.046 nan 8.190 nan 0.000 0.449 96 L N 0.549 121.774 121.223 0.002 0.000 2.013 96 L HA -0.241 4.100 4.340 0.002 0.000 0.212 96 L C 2.403 179.277 176.870 0.006 0.000 1.073 96 L CA 2.444 57.286 54.840 0.004 0.000 0.753 96 L CB -0.803 41.255 42.059 -0.002 0.000 0.890 96 L HN 0.459 nan 8.230 nan 0.000 0.432 97 E N -0.933 119.269 120.200 0.003 0.000 2.077 97 E HA -0.224 4.127 4.350 0.002 0.000 0.193 97 E C 2.093 178.698 176.600 0.007 0.000 0.989 97 E CA 1.134 57.536 56.400 0.004 0.000 0.800 97 E CB -0.189 29.512 29.700 0.002 0.000 0.746 97 E HN 0.652 nan 8.360 nan 0.000 0.452 98 A N 0.348 123.171 122.820 0.006 0.000 1.877 98 A HA -0.134 4.188 4.320 0.002 0.000 0.216 98 A C 2.387 179.975 177.584 0.006 0.000 1.186 98 A CA 1.399 53.439 52.037 0.005 0.000 0.620 98 A CB -0.630 18.372 19.000 0.004 0.000 0.822 98 A HN 0.213 nan 8.150 nan 0.000 0.443 99 V N 0.210 120.128 119.914 0.007 0.000 2.343 99 V HA -0.240 3.881 4.120 0.002 0.000 0.247 99 V C 2.465 178.567 176.094 0.014 0.000 1.051 99 V CA 1.790 64.094 62.300 0.006 0.000 1.036 99 V CB -0.810 31.016 31.823 0.005 0.000 0.654 99 V HN 0.566 nan 8.190 nan 0.000 0.451 100 L N 1.130 122.369 121.223 0.026 0.000 2.349 100 L HA -0.154 4.187 4.340 0.002 0.000 0.220 100 L C 2.472 179.363 176.870 0.035 0.000 1.130 100 L CA 1.594 56.464 54.840 0.049 0.000 0.791 100 L CB -0.610 41.480 42.059 0.051 0.000 0.918 100 L HN 0.575 nan 8.230 nan 0.000 0.444 101 S N -0.829 114.882 115.700 0.018 0.000 2.561 101 S HA -0.007 4.464 4.470 0.002 0.000 0.225 101 S C 1.603 176.206 174.600 0.005 0.000 0.977 101 S CA 0.281 58.488 58.200 0.012 0.000 0.926 101 S CB -0.243 62.961 63.200 0.008 0.000 0.769 101 S HN 0.453 nan 8.310 nan 0.000 0.533 102 L N 0.629 121.853 121.223 0.002 0.000 2.558 102 L HA 0.289 4.631 4.340 0.002 0.000 0.225 102 L C 2.130 178.990 176.870 -0.017 0.000 1.128 102 L CA 0.467 55.302 54.840 -0.009 0.000 0.868 102 L CB -0.721 41.330 42.059 -0.013 0.000 1.006 102 L HN 0.598 nan 8.230 nan 0.000 0.454 103 G N -0.037 108.756 108.800 -0.011 0.000 2.234 103 G HA2 -0.283 3.679 3.960 0.002 0.000 0.260 103 G HA3 -0.283 3.679 3.960 0.002 0.000 0.260 103 G C 0.417 175.272 174.900 -0.076 0.000 0.987 103 G CA 0.248 45.334 45.100 -0.024 0.000 0.625 103 G HN 0.129 nan 8.290 nan 0.000 0.532 104 V N 2.677 122.539 119.914 -0.086 0.000 2.614 104 V HA 0.395 4.517 4.120 0.002 0.000 0.291 104 V C -1.333 174.609 176.094 -0.254 0.000 1.049 104 V CA -1.166 61.049 62.300 -0.142 0.000 1.038 104 V CB 1.247 33.013 31.823 -0.095 0.000 0.980 104 V HN 0.128 nan 8.190 nan 0.000 0.481 105 P HA 0.078 nan 4.420 nan 0.000 0.264 105 P C -0.798 176.326 177.300 -0.292 0.000 1.183 105 P CA 0.280 62.943 63.100 -0.728 0.000 0.763 105 P CB 0.395 31.794 31.700 -0.502 0.000 0.807 106 V N 2.847 122.740 119.914 -0.036 0.000 2.555 106 V HA 0.419 4.540 4.120 0.002 0.000 0.302 106 V C 0.170 176.319 176.094 0.093 0.000 1.038 106 V CA -0.391 61.955 62.300 0.076 0.000 0.887 106 V CB 1.912 33.806 31.823 0.118 0.000 0.991 106 V HN 0.487 nan 8.190 nan 0.000 0.434 107 S N 3.230 118.943 115.700 0.021 0.000 2.475 107 S HA 0.632 5.104 4.470 0.002 0.000 0.298 107 S C -0.859 173.741 174.600 0.001 0.000 1.119 107 S CA -0.474 57.731 58.200 0.009 0.000 1.085 107 S CB 1.592 64.784 63.200 -0.014 0.000 1.028 107 S HN 0.721 nan 8.310 nan 0.000 0.489 108 V N 4.580 124.491 119.914 -0.006 0.000 2.357 108 V HA 0.433 4.555 4.120 0.002 0.000 0.284 108 V C -0.817 175.268 176.094 -0.016 0.000 1.018 108 V CA -0.668 61.624 62.300 -0.013 0.000 0.841 108 V CB 1.429 33.238 31.823 -0.023 0.000 0.991 108 V HN 0.963 nan 8.190 nan 0.000 0.437 109 D N 5.019 125.412 120.400 -0.011 0.000 2.468 109 D HA 0.371 5.012 4.640 0.002 0.000 0.218 109 D C -0.235 176.062 176.300 -0.006 0.000 1.155 109 D CA 0.455 54.450 54.000 -0.009 0.000 0.924 109 D CB 0.674 41.476 40.800 0.002 0.000 1.029 109 D HN 0.673 nan 8.370 nan 0.000 0.515 110 T N 1.643 116.188 114.554 -0.015 0.000 2.900 110 T HA 0.367 4.719 4.350 0.002 0.000 0.303 110 T C 0.611 175.299 174.700 -0.020 0.000 1.142 110 T CA -0.756 61.336 62.100 -0.014 0.000 1.007 110 T CB 1.075 69.932 68.868 -0.018 0.000 1.156 110 T HN 0.428 nan 8.240 nan 0.000 0.490 111 R N 1.934 122.425 120.500 -0.015 0.000 2.397 111 R HA 0.372 4.713 4.340 0.002 0.000 0.241 111 R C -0.167 176.123 176.300 -0.016 0.000 0.914 111 R CA -0.443 55.647 56.100 -0.018 0.000 1.071 111 R CB 0.280 30.571 30.300 -0.015 0.000 1.116 111 R HN 0.275 nan 8.270 nan 0.000 0.524 112 K N 1.860 122.251 120.400 -0.015 0.000 2.211 112 K HA 0.256 4.577 4.320 0.002 0.000 0.275 112 K C -2.228 174.360 176.600 -0.021 0.000 1.024 112 K CA -2.267 54.012 56.287 -0.015 0.000 0.887 112 K CB 2.100 34.593 32.500 -0.011 0.000 1.084 112 K HN -0.233 nan 8.250 nan 0.000 0.463 113 P HA -0.195 nan 4.420 nan 0.000 0.215 113 P C 0.412 177.696 177.300 -0.027 0.000 1.153 113 P CA 1.320 64.405 63.100 -0.025 0.000 0.853 113 P CB 0.356 32.047 31.700 -0.015 0.000 0.788 114 E N -0.788 119.401 120.200 -0.018 0.000 2.077 114 E HA -0.125 4.227 4.350 0.002 0.000 0.193 114 E C 2.004 178.590 176.600 -0.022 0.000 0.989 114 E CA 1.011 57.401 56.400 -0.016 0.000 0.800 114 E CB -1.317 28.377 29.700 -0.009 0.000 0.746 114 E HN 0.051 nan 8.360 nan 0.000 0.452 115 V N 1.005 120.904 119.914 -0.024 0.000 2.270 115 V HA -0.244 3.877 4.120 0.002 0.000 0.245 115 V C 2.245 178.313 176.094 -0.043 0.000 1.043 115 V CA 1.761 64.045 62.300 -0.026 0.000 1.014 115 V CB -0.968 30.843 31.823 -0.020 0.000 0.645 115 V HN 0.358 nan 8.190 nan 0.000 0.447 116 A N -0.231 122.557 122.820 -0.053 0.000 1.892 116 A HA -0.331 3.990 4.320 0.002 0.000 0.218 116 A C 2.263 179.771 177.584 -0.128 0.000 1.188 116 A CA 2.343 54.330 52.037 -0.084 0.000 0.631 116 A CB -0.660 18.290 19.000 -0.082 0.000 0.822 116 A HN 0.643 nan 8.150 nan 0.000 0.447 117 E N -0.553 119.581 120.200 -0.109 0.000 2.049 117 E HA -0.256 4.095 4.350 0.002 0.000 0.198 117 E C 1.924 178.473 176.600 -0.086 0.000 1.007 117 E CA 1.588 57.916 56.400 -0.119 0.000 0.809 117 E CB -0.104 29.572 29.700 -0.041 0.000 0.749 117 E HN 0.566 nan 8.360 nan 0.000 0.450 118 E N 0.076 120.248 120.200 -0.048 0.000 2.110 118 E HA -0.167 4.184 4.350 0.002 0.000 0.193 118 E C 1.931 178.508 176.600 -0.038 0.000 0.988 118 E CA 1.043 57.427 56.400 -0.027 0.000 0.804 118 E CB -0.377 29.313 29.700 -0.017 0.000 0.745 118 E HN 0.396 nan 8.360 nan 0.000 0.458 119 A N 1.147 123.933 122.820 -0.058 0.000 1.898 119 A HA -0.092 4.229 4.320 0.002 0.000 0.216 119 A C 2.382 179.916 177.584 -0.084 0.000 1.181 119 A CA 0.928 52.929 52.037 -0.059 0.000 0.620 119 A CB -0.618 18.347 19.000 -0.057 0.000 0.819 119 A HN 0.170 nan 8.150 nan 0.000 0.442 120 L N -0.744 120.390 121.223 -0.147 0.000 2.093 120 L HA -0.149 4.192 4.340 0.002 0.000 0.208 120 L C 2.432 179.283 176.870 -0.032 0.000 1.085 120 L CA 1.398 56.117 54.840 -0.203 0.000 0.755 120 L CB -0.387 41.314 42.059 -0.596 0.000 0.904 120 L HN 0.344 nan 8.230 nan 0.000 0.435 121 K N 0.131 120.545 120.400 0.024 0.000 2.283 121 K HA -0.084 4.237 4.320 0.002 0.000 0.202 121 K C 1.947 178.570 176.600 0.038 0.000 1.048 121 K CA 0.908 57.267 56.287 0.119 0.000 0.948 121 K CB -0.030 32.536 32.500 0.109 0.000 0.742 121 K HN 0.321 nan 8.250 nan 0.000 0.458 122 L N -0.636 120.585 121.223 -0.002 0.000 2.395 122 L HA 0.011 4.352 4.340 0.002 0.000 0.218 122 L C 1.275 178.119 176.870 -0.042 0.000 1.130 122 L CA 0.766 55.596 54.840 -0.016 0.000 0.826 122 L CB 0.109 42.157 42.059 -0.018 0.000 0.941 122 L HN 0.470 nan 8.230 nan 0.000 0.451 123 G N -0.932 107.821 108.800 -0.078 0.000 2.234 123 G HA2 -0.114 3.848 3.960 0.002 0.000 0.153 123 G HA3 -0.114 3.848 3.960 0.002 0.000 0.153 123 G C 0.368 175.040 174.900 -0.379 0.000 1.013 123 G CA -0.266 44.725 45.100 -0.182 0.000 0.712 123 G HN 0.360 nan 8.290 nan 0.000 0.491 124 A N -0.103 122.582 122.820 -0.225 0.000 2.586 124 A HA 0.472 4.793 4.320 0.002 0.000 0.231 124 A C 0.904 178.294 177.584 -0.323 0.000 1.055 124 A CA 1.496 53.422 52.037 -0.186 0.000 0.756 124 A CB 0.066 19.013 19.000 -0.088 0.000 0.988 124 A HN 0.669 nan 8.150 nan 0.000 0.509 125 H N 0.053 119.086 119.070 -0.061 0.000 2.740 125 H HA 0.463 5.020 4.556 0.002 0.000 0.265 125 H C -0.367 174.916 175.328 -0.076 0.000 0.978 125 H CA 0.216 56.210 56.048 -0.091 0.000 1.198 125 H CB 0.466 30.151 29.762 -0.129 0.000 1.467 125 H HN 0.406 nan 8.280 nan 0.000 0.511 126 L N 0.729 121.986 121.223 0.058 0.000 2.482 126 L HA 0.388 4.729 4.340 0.002 0.000 0.263 126 L C -1.966 174.906 176.870 0.004 0.000 0.957 126 L CA -1.145 53.711 54.840 0.028 0.000 0.836 126 L CB 2.095 44.166 42.059 0.021 0.000 1.324 126 L HN 0.033 nan 8.230 nan 0.000 0.406 127 L N 4.534 125.755 121.223 -0.002 0.000 2.276 127 L HA 0.560 4.901 4.340 0.002 0.000 0.286 127 L C -0.839 176.020 176.870 -0.018 0.000 1.024 127 L CA 0.055 54.884 54.840 -0.019 0.000 0.826 127 L CB 0.724 42.767 42.059 -0.027 0.000 1.211 127 L HN 0.711 nan 8.230 nan 0.000 0.422 128 N N 3.102 121.789 118.700 -0.022 0.000 2.527 128 N HA 0.198 4.940 4.740 0.002 0.000 0.236 128 N C -1.400 174.089 175.510 -0.036 0.000 0.999 128 N CA -0.280 52.754 53.050 -0.027 0.000 0.935 128 N CB 0.565 39.039 38.487 -0.022 0.000 1.132 128 N HN 0.555 nan 8.380 nan 0.000 0.511 129 D N 2.833 123.207 120.400 -0.043 0.000 2.441 129 D HA 0.079 4.720 4.640 0.002 0.000 0.231 129 D C 1.411 177.665 176.300 -0.077 0.000 1.073 129 D CA -0.736 53.234 54.000 -0.049 0.000 0.850 129 D CB 1.141 41.919 40.800 -0.037 0.000 1.062 129 D HN 0.256 nan 8.370 nan 0.000 0.524 130 V N 1.890 121.738 119.914 -0.111 0.000 2.759 130 V HA -0.098 4.023 4.120 0.002 0.000 0.256 130 V C 1.538 177.525 176.094 -0.178 0.000 1.080 130 V CA 1.918 64.087 62.300 -0.218 0.000 1.101 130 V CB -1.411 30.245 31.823 -0.278 0.000 0.698 130 V HN 0.672 nan 8.190 nan 0.000 0.477 131 T N -2.301 112.201 114.554 -0.087 0.000 3.219 131 T HA 0.386 4.737 4.350 0.002 0.000 0.249 131 T C 1.498 176.214 174.700 0.026 0.000 1.099 131 T CA 0.449 62.520 62.100 -0.048 0.000 0.988 131 T CB -0.450 68.403 68.868 -0.026 0.000 0.999 131 T HN 1.619 nan 8.240 nan 0.000 0.550 132 G N 2.100 110.923 108.800 0.037 0.000 2.305 132 G HA2 -0.271 3.690 3.960 0.002 0.000 0.287 132 G HA3 -0.271 3.690 3.960 0.002 0.000 0.287 132 G C 0.482 175.403 174.900 0.035 0.000 1.036 132 G CA 0.042 45.214 45.100 0.120 0.000 0.887 132 G HN 0.899 nan 8.290 nan 0.000 0.505 133 L N -3.007 118.215 121.223 -0.003 0.000 3.839 133 L HA -0.297 4.045 4.340 0.002 0.000 0.416 133 L C 2.316 179.176 176.870 -0.017 0.000 1.195 133 L CA 1.348 56.172 54.840 -0.027 0.000 0.946 133 L CB -1.225 40.798 42.059 -0.060 0.000 1.891 133 L HN 0.585 nan 8.230 nan 0.000 0.963 134 R N 0.112 120.624 120.500 0.021 0.000 2.115 134 R HA -0.060 4.281 4.340 0.002 0.000 0.226 134 R C 0.919 177.226 176.300 0.011 0.000 1.100 134 R CA 0.910 57.031 56.100 0.034 0.000 0.980 134 R CB -0.013 30.327 30.300 0.068 0.000 0.875 134 R HN 0.304 nan 8.270 nan 0.000 0.445 135 D N 1.268 121.670 120.400 0.004 0.000 2.338 135 D HA -0.016 4.625 4.640 0.002 0.000 0.255 135 D C 0.394 176.690 176.300 -0.007 0.000 1.237 135 D CA 0.239 54.238 54.000 -0.001 0.000 0.883 135 D CB 0.930 41.727 40.800 -0.004 0.000 1.087 135 D HN 0.068 nan 8.370 nan 0.000 0.485 136 E N 2.624 122.820 120.200 -0.005 0.000 2.267 136 E HA -0.205 4.147 4.350 0.002 0.000 0.197 136 E C 1.595 178.192 176.600 -0.005 0.000 0.998 136 E CA 0.803 57.199 56.400 -0.007 0.000 0.830 136 E CB 0.272 29.969 29.700 -0.004 0.000 0.751 136 E HN 0.473 nan 8.360 nan 0.000 0.491 137 R N -0.038 120.459 120.500 -0.004 0.000 2.115 137 R HA 0.000 4.342 4.340 0.002 0.000 0.226 137 R C 2.296 178.593 176.300 -0.006 0.000 1.100 137 R CA 1.062 57.160 56.100 -0.002 0.000 0.980 137 R CB -0.058 30.240 30.300 -0.003 0.000 0.875 137 R HN 0.213 nan 8.270 nan 0.000 0.445 138 M N -0.041 119.551 119.600 -0.013 0.000 2.288 138 M HA -0.085 4.396 4.480 0.002 0.000 0.266 138 M C 2.171 178.461 176.300 -0.016 0.000 1.072 138 M CA 1.106 56.394 55.300 -0.020 0.000 1.132 138 M CB -0.030 32.556 32.600 -0.024 0.000 1.386 138 M HN -0.007 nan 8.290 nan 0.000 0.432 139 V N 0.795 120.701 119.914 -0.013 0.000 2.270 139 V HA -0.234 3.887 4.120 0.002 0.000 0.245 139 V C 2.737 178.833 176.094 0.004 0.000 1.043 139 V CA 2.064 64.357 62.300 -0.011 0.000 1.014 139 V CB -1.245 30.567 31.823 -0.018 0.000 0.645 139 V HN 0.486 nan 8.190 nan 0.000 0.447 140 A N -0.390 122.434 122.820 0.007 0.000 1.883 140 A HA -0.216 4.105 4.320 0.002 0.000 0.217 140 A C 2.271 179.882 177.584 0.045 0.000 1.186 140 A CA 2.077 54.126 52.037 0.021 0.000 0.624 140 A CB -0.649 18.361 19.000 0.018 0.000 0.822 140 A HN 0.479 nan 8.150 nan 0.000 0.444 141 L N -0.975 120.271 121.223 0.038 0.000 2.017 141 L HA -0.223 4.118 4.340 0.002 0.000 0.208 141 L C 3.146 180.061 176.870 0.076 0.000 1.073 141 L CA 1.128 56.003 54.840 0.059 0.000 0.745 141 L CB -0.513 41.525 42.059 -0.034 0.000 0.894 141 L HN 0.478 nan 8.230 nan 0.000 0.432 142 A N -0.183 122.652 122.820 0.026 0.000 1.883 142 A HA -0.249 4.072 4.320 0.002 0.000 0.217 142 A C 2.467 180.103 177.584 0.088 0.000 1.186 142 A CA 1.974 54.036 52.037 0.040 0.000 0.624 142 A CB -0.794 18.218 19.000 0.019 0.000 0.822 142 A HN 0.461 nan 8.150 nan 0.000 0.444 143 A N -0.447 122.414 122.820 0.067 0.000 1.898 143 A HA -0.147 4.174 4.320 0.002 0.000 0.216 143 A C 2.253 179.884 177.584 0.078 0.000 1.181 143 A CA 1.418 53.491 52.037 0.059 0.000 0.620 143 A CB -0.472 18.547 19.000 0.031 0.000 0.819 143 A HN 0.542 nan 8.150 nan 0.000 0.442 144 R N -1.234 119.330 120.500 0.107 0.000 2.081 144 R HA -0.137 4.204 4.340 0.002 0.000 0.235 144 R C 1.578 177.912 176.300 0.057 0.000 1.131 144 R CA 1.702 57.854 56.100 0.087 0.000 0.960 144 R CB -0.472 29.901 30.300 0.121 0.000 0.856 144 R HN 0.672 nan 8.270 nan 0.000 0.436 145 H N -0.906 118.177 119.070 0.023 0.000 2.539 145 H HA 0.179 4.736 4.556 0.002 0.000 0.267 145 H C 0.711 176.079 175.328 0.067 0.000 0.982 145 H CA 0.509 56.575 56.048 0.030 0.000 1.146 145 H CB 0.260 30.029 29.762 0.012 0.000 1.382 145 H HN 0.445 nan 8.280 nan 0.000 0.577 146 G N 0.913 109.818 108.800 0.174 0.000 2.350 146 G HA2 -0.225 3.736 3.960 0.002 0.000 0.298 146 G HA3 -0.225 3.736 3.960 0.002 0.000 0.298 146 G C -0.428 174.652 174.900 0.299 0.000 1.037 146 G CA 0.508 45.722 45.100 0.190 0.000 1.074 146 G HN 0.281 nan 8.290 nan 0.000 0.511 147 V N 0.080 120.131 119.914 0.228 0.000 2.680 147 V HA 0.846 4.968 4.120 0.002 0.000 0.309 147 V C 0.794 176.999 176.094 0.184 0.000 1.052 147 V CA -0.515 61.913 62.300 0.212 0.000 0.908 147 V CB 1.855 33.741 31.823 0.105 0.000 1.001 147 V HN 1.227 nan 8.190 nan 0.000 0.431 148 A N 3.012 125.959 122.820 0.211 0.000 2.406 148 A HA 0.806 5.127 4.320 0.002 0.000 0.243 148 A C 0.248 177.876 177.584 0.073 0.000 1.082 148 A CA 0.386 52.515 52.037 0.153 0.000 0.786 148 A CB 0.443 19.546 19.000 0.172 0.000 1.029 148 A HN 1.567 nan 8.150 nan 0.000 0.495 149 A N 0.934 123.779 122.820 0.041 0.000 2.414 149 A HA 0.614 4.935 4.320 0.002 0.000 0.306 149 A C -0.791 176.787 177.584 -0.010 0.000 1.054 149 A CA -0.466 51.575 52.037 0.007 0.000 0.724 149 A CB 1.350 20.345 19.000 -0.009 0.000 1.267 149 A HN 1.059 nan 8.150 nan 0.000 0.418 150 V N 2.382 122.286 119.914 -0.017 0.000 2.406 150 V HA 0.290 4.411 4.120 0.002 0.000 0.272 150 V C -0.143 175.928 176.094 -0.038 0.000 1.043 150 V CA -0.320 61.966 62.300 -0.024 0.000 0.915 150 V CB 1.320 33.130 31.823 -0.020 0.000 0.988 150 V HN 0.592 nan 8.190 nan 0.000 0.466 151 V N 7.124 127.008 119.914 -0.049 0.000 2.318 151 V HA 0.362 4.483 4.120 0.002 0.000 0.271 151 V C 0.134 176.228 176.094 0.001 0.000 1.030 151 V CA -0.087 62.185 62.300 -0.047 0.000 0.844 151 V CB 1.089 32.845 31.823 -0.112 0.000 1.015 151 V HN 0.865 nan 8.190 nan 0.000 0.460 152 M N 4.704 124.310 119.600 0.009 0.000 2.423 152 M HA 0.473 4.954 4.480 0.002 0.000 0.335 152 M C -0.390 175.965 176.300 0.092 0.000 1.177 152 M CA -0.598 54.698 55.300 -0.006 0.000 1.038 152 M CB 1.325 33.835 32.600 -0.149 0.000 1.641 152 M HN 0.757 nan 8.290 nan 0.000 0.455 153 H N 5.962 125.028 119.070 -0.006 0.000 2.502 153 H HA 0.512 5.069 4.556 0.002 0.000 0.327 153 H C -1.901 173.318 175.328 -0.182 0.000 1.099 153 H CA -0.097 55.919 56.048 -0.054 0.000 1.323 153 H CB 1.261 31.000 29.762 -0.038 0.000 1.450 153 H HN 0.853 nan 8.280 nan 0.000 0.502 154 M N 7.988 127.055 119.600 -0.888 0.000 2.294 154 M HA 0.299 4.781 4.480 0.002 0.000 0.280 154 M C -2.914 172.989 176.300 -0.662 0.000 1.085 154 M CA -1.512 53.482 55.300 -0.511 0.000 0.969 154 M CB 2.465 34.894 32.600 -0.285 0.000 1.770 154 M HN 0.418 nan 8.290 nan 0.000 0.485 165 H N 0.929 119.972 119.070 -0.046 0.000 3.226 165 H HA 0.286 4.843 4.556 0.002 0.000 0.260 165 H C 0.810 176.066 175.328 -0.121 0.000 0.967 165 H CA 1.102 57.102 56.048 -0.079 0.000 1.435 165 H CB 0.247 29.939 29.762 -0.118 0.000 1.533 165 H HN 0.835 nan 8.280 nan 0.000 0.525 166 A N 6.446 129.320 122.820 0.091 0.000 3.078 166 A HA 0.322 4.643 4.320 0.002 0.000 0.279 166 A C 0.379 178.032 177.584 0.115 0.000 1.594 166 A CA -0.488 51.632 52.037 0.138 0.000 1.301 166 A CB -0.176 18.996 19.000 0.288 0.000 1.162 166 A HN 0.647 nan 8.150 nan 0.000 0.585 167 R N 0.567 120.911 120.500 -0.261 0.000 2.522 167 R HA 0.556 4.897 4.340 0.002 0.000 0.283 167 R C -2.014 173.994 176.300 -0.487 0.000 1.074 167 R CA -0.400 55.599 56.100 -0.168 0.000 0.925 167 R CB 1.764 31.999 30.300 -0.108 0.000 1.205 167 R HN 0.544 nan 8.270 nan 0.000 0.436 168 Y N 0.335 120.594 120.300 -0.069 0.000 2.534 168 Y HA 0.363 4.914 4.550 0.002 0.000 0.345 168 Y C 1.171 177.067 175.900 -0.007 0.000 1.031 168 Y CA -1.150 56.902 58.100 -0.079 0.000 1.022 168 Y CB 1.972 40.318 38.460 -0.189 0.000 1.292 168 Y HN 0.318 nan 8.280 nan 0.000 0.459 169 R N 0.387 120.979 120.500 0.152 0.000 2.066 169 R HA -0.069 4.272 4.340 0.002 0.000 0.232 169 R C -0.345 176.016 176.300 0.103 0.000 1.131 169 R CA 1.524 57.685 56.100 0.102 0.000 0.955 169 R CB 0.257 30.599 30.300 0.070 0.000 0.851 169 R HN 0.557 nan 8.270 nan 0.000 0.432 170 D N -0.006 120.454 120.400 0.099 0.000 2.323 170 D HA 0.008 4.649 4.640 0.002 0.000 0.242 170 D C 0.476 176.766 176.300 -0.016 0.000 1.347 170 D CA -0.127 53.903 54.000 0.051 0.000 0.988 170 D CB 1.609 42.430 40.800 0.036 0.000 1.314 170 D HN -0.166 nan 8.370 nan 0.000 0.564 171 V N 3.751 123.593 119.914 -0.119 0.000 2.324 171 V HA -0.239 3.882 4.120 0.002 0.000 0.250 171 V C 1.952 177.845 176.094 -0.336 0.000 1.060 171 V CA 2.162 64.177 62.300 -0.476 0.000 1.042 171 V CB -0.002 31.386 31.823 -0.726 0.000 0.650 171 V HN 0.508 nan 8.190 nan 0.000 0.450 172 V N 0.463 120.272 119.914 -0.174 0.000 2.261 172 V HA -0.223 3.898 4.120 0.002 0.000 0.246 172 V C 2.822 178.863 176.094 -0.088 0.000 1.047 172 V CA 2.246 64.473 62.300 -0.122 0.000 1.015 172 V CB -1.433 30.362 31.823 -0.047 0.000 0.642 172 V HN 0.657 nan 8.190 nan 0.000 0.446 173 A N -0.335 122.458 122.820 -0.046 0.000 1.883 173 A HA -0.271 4.050 4.320 0.002 0.000 0.217 173 A C 2.176 179.756 177.584 -0.006 0.000 1.186 173 A CA 2.101 54.130 52.037 -0.012 0.000 0.624 173 A CB -0.531 18.474 19.000 0.009 0.000 0.822 173 A HN 0.651 nan 8.150 nan 0.000 0.444 174 E N -0.574 119.616 120.200 -0.017 0.000 2.072 174 E HA -0.104 4.247 4.350 0.002 0.000 0.191 174 E C 1.970 178.568 176.600 -0.004 0.000 0.985 174 E CA 1.212 57.629 56.400 0.029 0.000 0.801 174 E CB -0.239 29.517 29.700 0.093 0.000 0.750 174 E HN 0.389 nan 8.360 nan 0.000 0.452 175 V N 1.667 121.467 119.914 -0.190 0.000 2.427 175 V HA -0.232 3.889 4.120 0.002 0.000 0.248 175 V C 2.102 178.180 176.094 -0.027 0.000 1.051 175 V CA 1.583 63.711 62.300 -0.287 0.000 1.048 175 V CB -0.329 31.174 31.823 -0.533 0.000 0.666 175 V HN 0.191 nan 8.190 nan 0.000 0.456 176 K N 0.307 120.690 120.400 -0.029 0.000 2.026 176 K HA -0.127 4.194 4.320 0.002 0.000 0.208 176 K C 2.329 178.960 176.600 0.051 0.000 1.048 176 K CA 1.502 57.798 56.287 0.015 0.000 0.929 176 K CB -0.424 32.080 32.500 0.007 0.000 0.713 176 K HN 0.462 nan 8.250 nan 0.000 0.439 177 A N 1.198 124.058 122.820 0.067 0.000 1.902 177 A HA -0.186 4.135 4.320 0.002 0.000 0.217 177 A C 2.001 179.651 177.584 0.110 0.000 1.181 177 A CA 1.240 53.324 52.037 0.078 0.000 0.623 177 A CB -0.667 18.383 19.000 0.084 0.000 0.818 177 A HN 0.358 nan 8.150 nan 0.000 0.443 178 F N 0.576 120.550 119.950 0.040 0.000 2.113 178 F HA -0.111 4.418 4.527 0.002 0.000 0.297 178 F C 1.910 177.732 175.800 0.037 0.000 1.103 178 F CA 1.680 59.722 58.000 0.069 0.000 1.248 178 F CB -0.317 38.796 39.000 0.188 0.000 0.999 178 F HN 0.135 nan 8.300 nan 0.000 0.475 179 L N -0.003 121.248 121.223 0.048 0.000 2.046 179 L HA -0.209 4.132 4.340 0.002 0.000 0.208 179 L C 2.478 179.248 176.870 -0.167 0.000 1.077 179 L CA 1.812 56.599 54.840 -0.089 0.000 0.747 179 L CB -0.791 41.285 42.059 0.028 0.000 0.896 179 L HN 0.180 nan 8.230 nan 0.000 0.432 180 E N 0.479 120.632 120.200 -0.079 0.000 2.031 180 E HA -0.199 4.153 4.350 0.002 0.000 0.193 180 E C 2.138 178.676 176.600 -0.102 0.000 0.994 180 E CA 1.595 57.964 56.400 -0.051 0.000 0.800 180 E CB -0.186 29.520 29.700 0.010 0.000 0.752 180 E HN 0.347 nan 8.360 nan 0.000 0.447 181 A N 0.576 123.322 122.820 -0.123 0.000 1.883 181 A HA -0.247 4.074 4.320 0.002 0.000 0.217 181 A C 2.153 179.612 177.584 -0.207 0.000 1.186 181 A CA 1.872 53.828 52.037 -0.135 0.000 0.624 181 A CB -0.669 18.263 19.000 -0.113 0.000 0.822 181 A HN 0.272 nan 8.150 nan 0.000 0.444 182 Q N -0.572 119.010 119.800 -0.364 0.000 2.079 182 Q HA -0.071 4.270 4.340 0.002 0.000 0.200 182 Q C 2.437 178.286 176.000 -0.251 0.000 0.974 182 Q CA 1.581 57.163 55.803 -0.369 0.000 0.840 182 Q CB -0.885 27.494 28.738 -0.599 0.000 0.898 182 Q HN 0.661 nan 8.270 nan 0.000 0.430 183 A N 1.181 123.842 122.820 -0.264 0.000 1.908 183 A HA -0.212 4.109 4.320 0.002 0.000 0.218 183 A C 2.216 179.709 177.584 -0.151 0.000 1.181 183 A CA 1.582 53.456 52.037 -0.272 0.000 0.627 183 A CB -0.430 18.272 19.000 -0.496 0.000 0.818 183 A HN 0.253 nan 8.150 nan 0.000 0.445 184 R N -1.171 119.269 120.500 -0.100 0.000 2.075 184 R HA -0.065 4.277 4.340 0.002 0.000 0.232 184 R C 2.539 178.809 176.300 -0.051 0.000 1.126 184 R CA 1.380 57.454 56.100 -0.042 0.000 0.963 184 R CB -0.294 29.992 30.300 -0.024 0.000 0.858 184 R HN 0.572 nan 8.270 nan 0.000 0.435 185 R N 0.546 121.000 120.500 -0.076 0.000 2.083 185 R HA -0.166 4.176 4.340 0.002 0.000 0.237 185 R C 2.087 178.354 176.300 -0.056 0.000 1.137 185 R CA 1.768 57.829 56.100 -0.065 0.000 0.951 185 R CB -0.256 29.993 30.300 -0.084 0.000 0.851 185 R HN 0.245 nan 8.270 nan 0.000 0.434 186 A N 1.001 123.777 122.820 -0.072 0.000 1.873 186 A HA -0.116 4.205 4.320 0.002 0.000 0.215 186 A C 2.245 179.808 177.584 -0.035 0.000 1.186 186 A CA 1.170 53.173 52.037 -0.056 0.000 0.616 186 A CB -0.544 18.411 19.000 -0.075 0.000 0.823 186 A HN 0.334 nan 8.150 nan 0.000 0.442 187 L N -0.475 120.729 121.223 -0.031 0.000 2.017 187 L HA -0.162 4.179 4.340 0.002 0.000 0.208 187 L C 2.799 179.662 176.870 -0.012 0.000 1.073 187 L CA 1.537 56.371 54.840 -0.010 0.000 0.745 187 L CB -0.560 41.507 42.059 0.014 0.000 0.894 187 L HN 0.310 nan 8.230 nan 0.000 0.432 188 S N -0.128 115.563 115.700 -0.015 0.000 2.440 188 S HA -0.155 4.316 4.470 0.002 0.000 0.238 188 S C 1.859 176.451 174.600 -0.014 0.000 1.010 188 S CA 1.188 59.380 58.200 -0.014 0.000 0.972 188 S CB -0.219 62.972 63.200 -0.015 0.000 0.774 188 S HN 0.505 nan 8.310 nan 0.000 0.501 189 A N -0.122 122.689 122.820 -0.015 0.000 2.251 189 A HA 0.531 4.852 4.320 0.002 0.000 0.209 189 A C 1.609 179.189 177.584 -0.007 0.000 1.187 189 A CA 0.798 52.828 52.037 -0.011 0.000 0.823 189 A CB -0.385 18.607 19.000 -0.012 0.000 0.846 189 A HN 0.775 nan 8.150 nan 0.000 0.486 190 G N -1.726 107.068 108.800 -0.009 0.000 2.184 190 G HA2 -0.180 3.781 3.960 0.002 0.000 0.206 190 G HA3 -0.180 3.781 3.960 0.002 0.000 0.206 190 G C 0.179 175.078 174.900 -0.002 0.000 0.995 190 G CA -0.091 45.004 45.100 -0.008 0.000 0.651 190 G HN 0.702 nan 8.290 nan 0.000 0.511 191 V N 3.168 123.084 119.914 0.003 0.000 2.493 191 V HA 0.134 4.256 4.120 0.002 0.000 0.292 191 V C 0.433 176.534 176.094 0.011 0.000 1.016 191 V CA 0.004 62.314 62.300 0.017 0.000 1.097 191 V CB 1.051 32.880 31.823 0.008 0.000 0.947 191 V HN 0.288 nan 8.190 nan 0.000 0.479 192 P HA -0.173 nan 4.420 nan 0.000 0.216 192 P C 0.337 177.635 177.300 -0.003 0.000 1.150 192 P CA 1.241 64.318 63.100 -0.038 0.000 0.837 192 P CB 0.614 32.259 31.700 -0.091 0.000 0.786 193 Q N -1.636 118.201 119.800 0.062 0.000 2.472 193 Q HA 0.480 4.821 4.340 0.002 0.000 0.281 193 Q C -2.170 173.872 176.000 0.070 0.000 0.997 193 Q CA -0.715 55.139 55.803 0.085 0.000 0.828 193 Q CB 2.531 31.347 28.738 0.130 0.000 1.443 193 Q HN -0.262 nan 8.270 nan 0.000 0.390 194 V N 1.926 121.873 119.914 0.055 0.000 2.656 194 V HA 0.564 4.686 4.120 0.002 0.000 0.307 194 V C -0.764 175.323 176.094 -0.011 0.000 1.051 194 V CA -0.714 61.569 62.300 -0.028 0.000 0.893 194 V CB 2.025 33.749 31.823 -0.165 0.000 0.999 194 V HN 0.617 nan 8.190 nan 0.000 0.426 195 V N 5.588 125.494 119.914 -0.014 0.000 2.398 195 V HA 0.484 4.605 4.120 0.002 0.000 0.286 195 V C -0.146 175.934 176.094 -0.023 0.000 1.026 195 V CA -0.507 61.800 62.300 0.011 0.000 0.868 195 V CB 1.596 33.432 31.823 0.021 0.000 0.982 195 V HN 0.609 nan 8.190 nan 0.000 0.443 196 L N 4.131 125.351 121.223 -0.005 0.000 2.325 196 L HA 0.660 5.002 4.340 0.002 0.000 0.279 196 L C -0.504 176.374 176.870 0.014 0.000 1.054 196 L CA -0.238 54.594 54.840 -0.013 0.000 0.804 196 L CB 1.428 43.485 42.059 -0.003 0.000 1.200 196 L HN 0.582 nan 8.230 nan 0.000 0.436 197 D N 3.797 124.203 120.400 0.009 0.000 2.736 197 D HA 0.230 4.871 4.640 0.002 0.000 0.243 197 D C -2.085 174.199 176.300 -0.026 0.000 1.304 197 D CA -1.654 52.350 54.000 0.008 0.000 0.934 197 D CB 2.793 43.600 40.800 0.011 0.000 1.382 197 D HN 0.140 nan 8.370 nan 0.000 0.571 198 P HA 0.059 nan 4.420 nan 0.000 0.228 198 P C 0.732 177.889 177.300 -0.238 0.000 1.151 198 P CA 0.749 63.692 63.100 -0.262 0.000 0.770 198 P CB 0.093 31.470 31.700 -0.539 0.000 0.786 199 G N 0.176 108.893 108.800 -0.139 0.000 2.370 199 G HA2 -0.252 3.709 3.960 0.002 0.000 0.295 199 G HA3 -0.252 3.709 3.960 0.002 0.000 0.295 199 G C -0.285 174.752 174.900 0.229 0.000 1.045 199 G CA -0.619 44.511 45.100 0.049 0.000 1.199 199 G HN 0.125 nan 8.290 nan 0.000 0.513 200 F N -0.006 120.117 119.950 0.289 0.000 2.607 200 F HA 0.359 4.887 4.527 0.002 0.000 0.374 200 F C 1.895 177.832 175.800 0.228 0.000 1.104 200 F CA 1.851 59.983 58.000 0.221 0.000 1.296 200 F CB 0.889 39.978 39.000 0.148 0.000 1.085 200 F HN 0.997 nan 8.300 nan 0.000 0.584 201 G N 2.264 111.247 108.800 0.305 0.000 2.267 201 G HA2 -0.329 3.633 3.960 0.002 0.000 0.257 201 G HA3 -0.329 3.633 3.960 0.002 0.000 0.257 201 G C 0.117 174.987 174.900 -0.049 0.000 0.998 201 G CA -0.402 44.745 45.100 0.079 0.000 0.620 201 G HN 0.454 nan 8.290 nan 0.000 0.529 202 F N 1.975 121.994 119.950 0.114 0.000 2.405 202 F HA 0.487 5.015 4.527 0.002 0.000 0.358 202 F C 1.550 177.413 175.800 0.105 0.000 1.151 202 F CA 0.653 58.701 58.000 0.079 0.000 1.161 202 F CB 0.965 39.994 39.000 0.047 0.000 1.245 202 F HN 0.748 nan 8.300 nan 0.000 0.545 203 G N 2.781 111.691 108.800 0.183 0.000 2.273 203 G HA2 -0.303 3.658 3.960 0.002 0.000 0.280 203 G HA3 -0.303 3.658 3.960 0.002 0.000 0.280 203 G C -0.205 174.875 174.900 0.301 0.000 1.047 203 G CA -0.200 45.010 45.100 0.182 0.000 0.869 203 G HN 0.567 nan 8.290 nan 0.000 0.502 204 K N -0.630 119.940 120.400 0.283 0.000 2.513 204 K HA 0.591 4.913 4.320 0.002 0.000 0.251 204 K C 0.406 177.207 176.600 0.335 0.000 0.939 204 K CA -0.932 55.590 56.287 0.392 0.000 0.793 204 K CB 1.968 34.636 32.500 0.279 0.000 1.241 204 K HN 0.135 nan 8.250 nan 0.000 0.431 205 L N 2.638 124.126 121.223 0.441 0.000 2.469 205 L HA 0.225 4.566 4.340 0.002 0.000 0.253 205 L C 1.611 178.495 176.870 0.023 0.000 1.143 205 L CA -0.563 54.345 54.840 0.114 0.000 0.804 205 L CB 0.183 42.219 42.059 -0.037 0.000 1.214 205 L HN 0.568 nan 8.230 nan 0.000 0.476 206 L N 1.098 122.307 121.223 -0.023 0.000 1.997 206 L HA -0.277 4.065 4.340 0.002 0.000 0.216 206 L C 2.578 179.416 176.870 -0.054 0.000 1.074 206 L CA 2.225 57.049 54.840 -0.028 0.000 0.763 206 L CB -0.824 41.209 42.059 -0.044 0.000 0.890 206 L HN 0.814 nan 8.230 nan 0.000 0.434 207 E N -1.757 118.356 120.200 -0.146 0.000 2.130 207 E HA -0.319 4.032 4.350 0.002 0.000 0.196 207 E C 1.972 178.516 176.600 -0.094 0.000 0.998 207 E CA 2.098 58.404 56.400 -0.155 0.000 0.806 207 E CB -0.881 28.679 29.700 -0.233 0.000 0.738 207 E HN 0.748 nan 8.360 nan 0.000 0.459 208 H N 0.758 119.848 119.070 0.033 0.000 2.363 208 H HA 0.033 4.590 4.556 0.002 0.000 0.301 208 H C 2.077 177.418 175.328 0.022 0.000 1.074 208 H CA 1.085 57.126 56.048 -0.012 0.000 1.354 208 H CB 0.022 29.772 29.762 -0.019 0.000 1.397 208 H HN 0.178 nan 8.280 nan 0.000 0.516 209 N N 0.710 119.534 118.700 0.207 0.000 2.188 209 N HA -0.110 4.631 4.740 0.002 0.000 0.184 209 N C 1.913 177.559 175.510 0.227 0.000 1.018 209 N CA 0.748 53.979 53.050 0.302 0.000 0.858 209 N CB -0.059 38.599 38.487 0.285 0.000 0.989 209 N HN 0.326 nan 8.380 nan 0.000 0.426 210 L N 0.871 122.147 121.223 0.089 0.000 2.056 210 L HA -0.096 4.246 4.340 0.002 0.000 0.207 210 L C 2.518 179.422 176.870 0.056 0.000 1.078 210 L CA 0.989 55.842 54.840 0.022 0.000 0.749 210 L CB -0.475 41.568 42.059 -0.026 0.000 0.901 210 L HN 0.103 nan 8.230 nan 0.000 0.433 211 A N 0.140 123.002 122.820 0.069 0.000 1.877 211 A HA -0.187 4.134 4.320 0.002 0.000 0.216 211 A C 2.236 179.876 177.584 0.095 0.000 1.186 211 A CA 1.484 53.561 52.037 0.066 0.000 0.620 211 A CB -0.732 18.299 19.000 0.051 0.000 0.822 211 A HN 0.342 nan 8.150 nan 0.000 0.443 212 L N -0.835 120.459 121.223 0.119 0.000 2.046 212 L HA -0.182 4.159 4.340 0.002 0.000 0.208 212 L C 2.634 179.675 176.870 0.283 0.000 1.077 212 L CA 1.102 56.022 54.840 0.134 0.000 0.747 212 L CB -0.494 41.584 42.059 0.031 0.000 0.896 212 L HN 0.381 nan 8.230 nan 0.000 0.432 213 L N -0.622 120.827 121.223 0.377 0.000 2.012 213 L HA -0.235 4.106 4.340 0.002 0.000 0.210 213 L C 2.812 179.901 176.870 0.365 0.000 1.073 213 L CA 1.420 56.460 54.840 0.334 0.000 0.748 213 L CB -0.368 41.727 42.059 0.060 0.000 0.891 213 L HN 0.184 nan 8.230 nan 0.000 0.431 214 R N -0.441 120.199 120.500 0.233 0.000 2.152 214 R HA -0.096 4.245 4.340 0.002 0.000 0.232 214 R C 1.312 177.754 176.300 0.237 0.000 1.117 214 R CA 0.935 57.197 56.100 0.271 0.000 0.981 214 R CB -0.065 30.314 30.300 0.132 0.000 0.870 214 R HN 0.318 nan 8.270 nan 0.000 0.451 215 R N -0.017 120.590 120.500 0.178 0.000 2.652 215 R HA 0.099 4.440 4.340 0.002 0.000 0.372 215 R C 0.797 177.167 176.300 0.115 0.000 1.104 215 R CA -0.296 55.877 56.100 0.122 0.000 1.072 215 R CB 0.387 30.734 30.300 0.079 0.000 1.367 215 R HN 0.010 nan 8.270 nan 0.000 0.577 216 L N 2.261 123.583 121.223 0.164 0.000 2.187 216 L HA -0.212 4.129 4.340 0.002 0.000 0.213 216 L C 1.831 178.754 176.870 0.088 0.000 1.100 216 L CA 1.930 56.861 54.840 0.151 0.000 0.765 216 L CB -0.322 41.865 42.059 0.214 0.000 0.904 216 L HN 0.310 nan 8.230 nan 0.000 0.437 217 D N -1.127 119.312 120.400 0.064 0.000 2.182 217 D HA -0.272 4.369 4.640 0.002 0.000 0.201 217 D C 1.573 177.897 176.300 0.041 0.000 0.986 217 D CA 1.469 55.492 54.000 0.039 0.000 0.847 217 D CB -0.369 40.448 40.800 0.028 0.000 0.942 217 D HN 0.537 nan 8.370 nan 0.000 0.467 218 E N 0.118 120.345 120.200 0.046 0.000 2.274 218 E HA -0.007 4.344 4.350 0.002 0.000 0.194 218 E C 2.346 178.968 176.600 0.037 0.000 0.996 218 E CA 0.300 56.722 56.400 0.037 0.000 0.840 218 E CB 0.100 29.821 29.700 0.034 0.000 0.772 218 E HN 0.426 nan 8.360 nan 0.000 0.491 219 I N 0.170 120.766 120.570 0.043 0.000 2.480 219 I HA -0.165 4.006 4.170 0.002 0.000 0.251 219 I C 2.178 178.329 176.117 0.056 0.000 1.124 219 I CA 0.408 61.735 61.300 0.045 0.000 1.444 219 I CB 0.063 38.086 38.000 0.039 0.000 1.098 219 I HN -0.033 nan 8.210 nan 0.000 0.428 220 V N 1.359 121.304 119.914 0.052 0.000 2.490 220 V HA -0.248 3.873 4.120 0.002 0.000 0.250 220 V C 2.524 178.638 176.094 0.033 0.000 1.061 220 V CA 1.876 64.203 62.300 0.046 0.000 1.064 220 V CB -0.815 31.030 31.823 0.037 0.000 0.670 220 V HN 0.491 nan 8.190 nan 0.000 0.461 221 A N -0.722 122.115 122.820 0.029 0.000 2.239 221 A HA 0.044 4.365 4.320 0.002 0.000 0.209 221 A C 1.969 179.557 177.584 0.008 0.000 1.171 221 A CA 0.754 52.800 52.037 0.016 0.000 0.768 221 A CB -0.485 18.526 19.000 0.018 0.000 0.790 221 A HN 0.555 nan 8.150 nan 0.000 0.478 222 L N -1.734 119.505 121.223 0.027 0.000 2.478 222 L HA 0.118 4.459 4.340 0.002 0.000 0.223 222 L C 1.846 178.668 176.870 -0.081 0.000 1.140 222 L CA 0.734 55.594 54.840 0.033 0.000 0.842 222 L CB -0.157 41.981 42.059 0.131 0.000 0.953 222 L HN 0.576 nan 8.230 nan 0.000 0.452 223 G N -1.178 107.559 108.800 -0.105 0.000 2.176 223 G HA2 -0.197 3.765 3.960 0.002 0.000 0.232 223 G HA3 -0.197 3.765 3.960 0.002 0.000 0.232 223 G C 0.194 174.905 174.900 -0.315 0.000 0.986 223 G CA -0.401 44.566 45.100 -0.222 0.000 0.643 223 G HN 0.400 nan 8.290 nan 0.000 0.522 224 H N 0.601 119.675 119.070 0.007 0.000 2.567 224 H HA 0.464 5.021 4.556 0.002 0.000 0.345 224 H C -2.386 172.951 175.328 0.016 0.000 1.169 224 H CA -1.705 54.349 56.048 0.010 0.000 1.227 224 H CB 1.467 31.232 29.762 0.004 0.000 1.607 224 H HN 0.061 nan 8.280 nan 0.000 0.534 225 P HA 0.030 nan 4.420 nan 0.000 0.269 225 P C -0.536 176.816 177.300 0.087 0.000 1.209 225 P CA -0.105 63.049 63.100 0.090 0.000 0.776 225 P CB 0.719 32.467 31.700 0.080 0.000 0.876 226 V N 3.732 123.685 119.914 0.065 0.000 2.628 226 V HA 0.494 4.615 4.120 0.002 0.000 0.306 226 V C -0.162 175.962 176.094 0.049 0.000 1.045 226 V CA -0.597 61.740 62.300 0.062 0.000 0.905 226 V CB 1.690 33.554 31.823 0.069 0.000 0.997 226 V HN 0.363 nan 8.190 nan 0.000 0.436 227 L N 6.080 127.333 121.223 0.051 0.000 2.381 227 L HA 0.954 5.295 4.340 0.002 0.000 0.268 227 L C -0.613 176.314 176.870 0.095 0.000 0.997 227 L CA -0.272 54.594 54.840 0.044 0.000 0.818 227 L CB 2.096 44.168 42.059 0.022 0.000 1.310 227 L HN 0.611 nan 8.230 nan 0.000 0.416 228 V N 0.485 120.467 119.914 0.114 0.000 3.130 228 V HA 1.064 5.185 4.120 0.002 0.000 0.310 228 V C -0.481 175.735 176.094 0.203 0.000 1.158 228 V CA -0.015 62.443 62.300 0.263 0.000 1.029 228 V CB 1.680 33.750 31.823 0.412 0.000 1.057 228 V HN 1.103 nan 8.190 nan 0.000 0.436 229 G N 1.369 110.382 108.800 0.355 0.000 2.575 229 G HA2 0.593 4.555 3.960 0.002 0.000 0.279 229 G HA3 0.593 4.555 3.960 0.002 0.000 0.279 229 G C -0.923 174.200 174.900 0.371 0.000 1.460 229 G CA -0.284 45.015 45.100 0.330 0.000 1.214 229 G HN 0.824 nan 8.290 nan 0.000 0.582 230 L N 1.129 122.576 121.223 0.373 0.000 2.766 230 L HA 0.279 4.620 4.340 0.002 0.000 0.242 230 L C 1.512 178.380 176.870 -0.003 0.000 1.136 230 L CA 0.125 54.980 54.840 0.026 0.000 0.933 230 L CB 0.632 42.513 42.059 -0.297 0.000 1.241 230 L HN 0.397 nan 8.230 nan 0.000 0.522 231 S N 1.223 117.013 115.700 0.151 0.000 2.673 231 S HA -0.006 4.466 4.470 0.002 0.000 0.308 231 S C 0.973 175.626 174.600 0.088 0.000 1.246 231 S CA 0.184 58.486 58.200 0.169 0.000 1.077 231 S CB -0.106 63.312 63.200 0.365 0.000 0.814 231 S HN 0.368 nan 8.310 nan 0.000 0.503 232 R N -0.095 120.401 120.500 -0.008 0.000 4.016 232 R HA -0.192 4.149 4.340 0.002 0.000 0.385 232 R C -0.139 176.127 176.300 -0.057 0.000 1.158 232 R CA 1.243 57.303 56.100 -0.067 0.000 1.117 232 R CB -1.393 28.811 30.300 -0.160 0.000 1.635 232 R HN 0.553 nan 8.270 nan 0.000 0.560 233 K N 0.888 121.268 120.400 -0.033 0.000 2.180 233 K HA 0.099 4.421 4.320 0.002 0.000 0.251 233 K C 1.251 177.822 176.600 -0.048 0.000 1.014 233 K CA -0.458 55.810 56.287 -0.033 0.000 0.913 233 K CB 0.417 32.918 32.500 0.003 0.000 1.008 233 K HN 0.091 nan 8.250 nan 0.000 0.490 234 R N 0.816 121.289 120.500 -0.046 0.000 2.103 234 R HA -0.185 4.157 4.340 0.002 0.000 0.242 234 R C 1.598 177.873 176.300 -0.041 0.000 1.142 234 R CA 2.207 58.282 56.100 -0.043 0.000 0.960 234 R CB -0.312 29.966 30.300 -0.038 0.000 0.858 234 R HN 0.668 nan 8.270 nan 0.000 0.439 235 T N 1.615 116.148 114.554 -0.035 0.000 2.699 235 T HA -0.157 4.194 4.350 0.002 0.000 0.268 235 T C 1.782 176.435 174.700 -0.079 0.000 1.036 235 T CA 1.505 63.576 62.100 -0.049 0.000 1.147 235 T CB -0.106 68.733 68.868 -0.048 0.000 0.862 235 T HN 0.158 nan 8.240 nan 0.000 0.446 236 I N 1.397 121.912 120.570 -0.092 0.000 2.226 236 I HA -0.066 4.105 4.170 0.002 0.000 0.245 236 I C 2.928 179.001 176.117 -0.074 0.000 1.100 236 I CA 1.400 62.639 61.300 -0.101 0.000 1.374 236 I CB -1.912 36.022 38.000 -0.111 0.000 1.057 236 I HN 0.312 nan 8.210 nan 0.000 0.413 237 G N 0.732 109.495 108.800 -0.061 0.000 2.440 237 G HA2 -0.242 3.720 3.960 0.002 0.000 0.218 237 G HA3 -0.242 3.720 3.960 0.002 0.000 0.218 237 G C 1.573 176.445 174.900 -0.046 0.000 1.154 237 G CA 0.628 45.699 45.100 -0.049 0.000 0.767 237 G HN 0.453 nan 8.290 nan 0.000 0.552 238 E N 0.049 120.221 120.200 -0.047 0.000 2.051 238 E HA -0.044 4.307 4.350 0.002 0.000 0.192 238 E C 2.571 179.141 176.600 -0.049 0.000 0.991 238 E CA 0.747 57.121 56.400 -0.044 0.000 0.799 238 E CB -0.208 29.466 29.700 -0.042 0.000 0.748 238 E HN 0.393 nan 8.360 nan 0.000 0.449 239 L N 0.699 121.885 121.223 -0.062 0.000 2.179 239 L HA -0.074 4.268 4.340 0.002 0.000 0.208 239 L C 2.500 179.334 176.870 -0.059 0.000 1.096 239 L CA 1.138 55.937 54.840 -0.068 0.000 0.779 239 L CB -0.259 41.745 42.059 -0.093 0.000 0.922 239 L HN 0.176 nan 8.230 nan 0.000 0.443 240 S N -1.002 114.666 115.700 -0.054 0.000 2.535 240 S HA 0.163 4.634 4.470 0.002 0.000 0.214 240 S C 1.455 176.037 174.600 -0.031 0.000 0.980 240 S CA 0.326 58.502 58.200 -0.041 0.000 0.907 240 S CB 0.489 63.668 63.200 -0.036 0.000 0.790 240 S HN 0.467 nan 8.310 nan 0.000 0.510 241 G N 0.763 109.544 108.800 -0.033 0.000 2.246 241 G HA2 -0.199 3.762 3.960 0.002 0.000 0.273 241 G HA3 -0.199 3.762 3.960 0.002 0.000 0.273 241 G C -0.169 174.717 174.900 -0.022 0.000 1.055 241 G CA 0.129 45.213 45.100 -0.026 0.000 0.851 241 G HN 0.781 nan 8.290 nan 0.000 0.500 242 V N 0.334 120.233 119.914 -0.024 0.000 2.334 242 V HA 0.331 4.452 4.120 0.002 0.000 0.281 242 V C 1.396 177.474 176.094 -0.026 0.000 1.016 242 V CA 0.280 62.568 62.300 -0.021 0.000 0.832 242 V CB 1.482 33.294 31.823 -0.019 0.000 0.999 242 V HN 0.548 nan 8.190 nan 0.000 0.439 243 E N 3.060 123.246 120.200 -0.023 0.000 2.058 243 E HA -0.199 4.152 4.350 0.002 0.000 0.194 243 E C 0.798 177.380 176.600 -0.029 0.000 0.997 243 E CA 1.118 57.503 56.400 -0.025 0.000 0.801 243 E CB 0.223 29.911 29.700 -0.020 0.000 0.746 243 E HN 0.782 nan 8.360 nan 0.000 0.450 244 D N -0.245 120.138 120.400 -0.029 0.000 2.325 244 D HA 0.044 4.685 4.640 0.002 0.000 0.251 244 D C -1.908 174.365 176.300 -0.045 0.000 1.196 244 D CA -2.231 51.748 54.000 -0.034 0.000 0.866 244 D CB 1.449 42.231 40.800 -0.029 0.000 1.101 244 D HN -0.066 nan 8.370 nan 0.000 0.476 245 P HA -0.121 nan 4.420 nan 0.000 0.217 245 P C 0.817 178.065 177.300 -0.086 0.000 1.148 245 P CA 1.244 64.300 63.100 -0.073 0.000 0.828 245 P CB 0.189 31.840 31.700 -0.082 0.000 0.783 246 A N -0.725 122.048 122.820 -0.078 0.000 2.172 246 A HA -0.147 4.174 4.320 0.002 0.000 0.216 246 A C 1.642 179.188 177.584 -0.063 0.000 1.154 246 A CA 1.132 53.122 52.037 -0.078 0.000 0.701 246 A CB -0.794 18.170 19.000 -0.060 0.000 0.789 246 A HN 0.274 nan 8.150 nan 0.000 0.465 247 Q N -1.087 118.681 119.800 -0.054 0.000 2.165 247 Q HA 0.207 4.549 4.340 0.002 0.000 0.245 247 Q C 0.248 176.218 176.000 -0.050 0.000 0.841 247 Q CA -0.178 55.597 55.803 -0.046 0.000 1.078 247 Q CB 0.541 29.265 28.738 -0.024 0.000 1.169 247 Q HN 0.540 nan 8.270 nan 0.000 0.475 248 R N 0.040 120.501 120.500 -0.064 0.000 2.515 248 R HA 0.090 4.431 4.340 0.002 0.000 0.294 248 R C 1.662 177.912 176.300 -0.084 0.000 1.021 248 R CA -0.053 56.009 56.100 -0.062 0.000 1.081 248 R CB 0.399 30.661 30.300 -0.063 0.000 1.263 248 R HN 0.043 nan 8.270 nan 0.000 0.557 249 V N 0.327 120.159 119.914 -0.136 0.000 2.343 249 V HA -0.303 3.818 4.120 0.002 0.000 0.247 249 V C 1.582 177.544 176.094 -0.219 0.000 1.051 249 V CA 2.045 64.237 62.300 -0.180 0.000 1.036 249 V CB -0.127 31.545 31.823 -0.252 0.000 0.654 249 V HN 0.452 nan 8.190 nan 0.000 0.451 250 H N -0.134 118.900 119.070 -0.061 0.000 2.353 250 H HA -0.030 4.527 4.556 0.002 0.000 0.300 250 H C 2.264 177.535 175.328 -0.095 0.000 1.090 250 H CA 1.561 57.563 56.048 -0.076 0.000 1.327 250 H CB -0.582 29.147 29.762 -0.055 0.000 1.383 250 H HN 0.535 nan 8.280 nan 0.000 0.508 251 G N -0.504 108.305 108.800 0.015 0.000 2.408 251 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 251 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 251 G C 1.791 176.616 174.900 -0.126 0.000 1.150 251 G CA 0.944 46.011 45.100 -0.055 0.000 0.776 251 G HN 0.300 nan 8.290 nan 0.000 0.542 252 S N -0.020 115.598 115.700 -0.137 0.000 2.355 252 S HA -0.098 4.373 4.470 0.002 0.000 0.222 252 S C 2.509 176.962 174.600 -0.245 0.000 1.031 252 S CA 1.084 59.150 58.200 -0.223 0.000 0.993 252 S CB -0.275 62.870 63.200 -0.092 0.000 0.859 252 S HN 0.170 nan 8.310 nan 0.000 0.453 253 V N 2.104 121.911 119.914 -0.178 0.000 2.332 253 V HA -0.227 3.895 4.120 0.002 0.000 0.248 253 V C 2.636 178.636 176.094 -0.157 0.000 1.055 253 V CA 1.740 63.895 62.300 -0.242 0.000 1.038 253 V CB -1.195 30.440 31.823 -0.313 0.000 0.651 253 V HN 0.540 nan 8.190 nan 0.000 0.450 254 A N -0.098 122.641 122.820 -0.135 0.000 1.902 254 A HA -0.134 4.188 4.320 0.002 0.000 0.217 254 A C 2.435 179.942 177.584 -0.128 0.000 1.181 254 A CA 2.159 54.122 52.037 -0.122 0.000 0.623 254 A CB -0.803 18.146 19.000 -0.086 0.000 0.818 254 A HN 0.576 nan 8.150 nan 0.000 0.443 255 A N -0.764 121.950 122.820 -0.176 0.000 1.877 255 A HA -0.195 4.127 4.320 0.002 0.000 0.216 255 A C 1.940 179.481 177.584 -0.071 0.000 1.186 255 A CA 1.749 53.672 52.037 -0.191 0.000 0.620 255 A CB -1.035 17.765 19.000 -0.333 0.000 0.822 255 A HN 0.757 nan 8.150 nan 0.000 0.443 256 H N -0.626 118.410 119.070 -0.056 0.000 2.387 256 H HA 0.012 4.569 4.556 0.002 0.000 0.299 256 H C 1.937 177.177 175.328 -0.147 0.000 1.090 256 H CA 1.092 57.116 56.048 -0.040 0.000 1.332 256 H CB -0.101 29.713 29.762 0.088 0.000 1.386 256 H HN 0.360 nan 8.280 nan 0.000 0.516 257 L N -0.378 120.749 121.223 -0.161 0.000 2.093 257 L HA -0.173 4.168 4.340 0.002 0.000 0.208 257 L C 2.208 178.775 176.870 -0.506 0.000 1.085 257 L CA 0.831 55.318 54.840 -0.588 0.000 0.755 257 L CB -0.331 41.188 42.059 -0.900 0.000 0.904 257 L HN 0.274 nan 8.230 nan 0.000 0.435 258 F N 0.909 120.651 119.950 -0.345 0.000 2.134 258 F HA -0.220 4.309 4.527 0.002 0.000 0.299 258 F C 2.454 178.179 175.800 -0.126 0.000 1.097 258 F CA 1.313 59.194 58.000 -0.198 0.000 1.264 258 F CB -0.141 38.783 39.000 -0.128 0.000 1.001 258 F HN -0.007 nan 8.300 nan 0.000 0.479 259 A N -0.274 122.587 122.820 0.068 0.000 1.902 259 A HA -0.128 4.193 4.320 0.002 0.000 0.217 259 A C 2.284 179.819 177.584 -0.082 0.000 1.181 259 A CA 1.861 53.923 52.037 0.041 0.000 0.623 259 A CB -1.363 17.712 19.000 0.126 0.000 0.818 259 A HN 0.271 nan 8.150 nan 0.000 0.443 260 V N -0.213 119.616 119.914 -0.142 0.000 2.343 260 V HA -0.315 3.806 4.120 0.002 0.000 0.247 260 V C 2.582 178.561 176.094 -0.192 0.000 1.051 260 V CA 2.276 64.485 62.300 -0.153 0.000 1.036 260 V CB -0.643 31.056 31.823 -0.206 0.000 0.654 260 V HN 0.733 nan 8.190 nan 0.000 0.451 261 M N -0.652 118.775 119.600 -0.288 0.000 2.279 261 M HA -0.146 4.335 4.480 0.002 0.000 0.264 261 M C 1.879 178.020 176.300 -0.264 0.000 1.062 261 M CA 1.625 56.718 55.300 -0.345 0.000 1.099 261 M CB -0.127 32.313 32.600 -0.267 0.000 1.394 261 M HN 0.101 nan 8.290 nan 0.000 0.426 262 K N -0.029 120.208 120.400 -0.271 0.000 2.487 262 K HA 0.138 4.459 4.320 0.002 0.000 0.192 262 K C 1.152 177.714 176.600 -0.064 0.000 1.027 262 K CA 0.987 57.171 56.287 -0.172 0.000 1.054 262 K CB 0.172 32.577 32.500 -0.159 0.000 0.824 262 K HN 0.647 nan 8.250 nan 0.000 0.510 263 G N 0.509 109.272 108.800 -0.060 0.000 2.184 263 G HA2 -0.209 3.752 3.960 0.002 0.000 0.206 263 G HA3 -0.209 3.752 3.960 0.002 0.000 0.206 263 G C 0.082 174.983 174.900 0.002 0.000 0.995 263 G CA -0.094 44.998 45.100 -0.014 0.000 0.651 263 G HN 0.073 nan 8.290 nan 0.000 0.511 264 V N 1.705 121.618 119.914 -0.002 0.000 2.614 264 V HA 0.460 4.582 4.120 0.002 0.000 0.291 264 V C 1.293 177.387 176.094 -0.000 0.000 1.049 264 V CA 0.012 62.321 62.300 0.016 0.000 1.038 264 V CB 1.436 33.281 31.823 0.037 0.000 0.980 264 V HN 0.291 nan 8.190 nan 0.000 0.481 265 R N 3.649 124.153 120.500 0.006 0.000 2.535 265 R HA 0.429 4.771 4.340 0.002 0.000 0.323 265 R C -0.775 175.517 176.300 -0.013 0.000 0.979 265 R CA 0.026 56.127 56.100 0.001 0.000 1.120 265 R CB 0.452 30.761 30.300 0.016 0.000 1.306 265 R HN 0.533 nan 8.270 nan 0.000 0.540 266 L N 1.599 122.808 121.223 -0.023 0.000 2.406 266 L HA 0.541 4.882 4.340 0.002 0.000 0.272 266 L C -0.897 175.919 176.870 -0.090 0.000 0.980 266 L CA -0.564 54.249 54.840 -0.046 0.000 0.831 266 L CB 2.246 44.293 42.059 -0.021 0.000 1.253 266 L HN -0.211 nan 8.230 nan 0.000 0.406 267 L N 3.309 124.434 121.223 -0.163 0.000 2.386 267 L HA 0.598 4.939 4.340 0.002 0.000 0.271 267 L C -0.305 176.395 176.870 -0.284 0.000 0.993 267 L CA -0.619 54.034 54.840 -0.311 0.000 0.819 267 L CB 2.426 44.175 42.059 -0.517 0.000 1.294 267 L HN 0.543 nan 8.230 nan 0.000 0.414 268 R N 3.060 123.418 120.500 -0.237 0.000 2.215 268 R HA 0.625 4.967 4.340 0.002 0.000 0.336 268 R C -0.949 175.244 176.300 -0.179 0.000 0.996 268 R CA -0.401 55.605 56.100 -0.157 0.000 0.847 268 R CB 1.055 31.328 30.300 -0.044 0.000 1.127 268 R HN 0.564 nan 8.270 nan 0.000 0.465 269 V N 1.000 120.764 119.914 -0.250 0.000 3.126 269 V HA 0.479 4.600 4.120 0.002 0.000 0.314 269 V C -0.340 175.630 176.094 -0.207 0.000 1.138 269 V CA -0.560 61.606 62.300 -0.222 0.000 1.034 269 V CB 2.097 33.582 31.823 -0.563 0.000 1.075 269 V HN 0.851 nan 8.190 nan 0.000 0.442 270 H N -0.558 118.502 119.070 -0.016 0.000 2.422 270 H HA 0.325 4.882 4.556 0.002 0.000 0.303 270 H C 0.442 175.785 175.328 0.024 0.000 1.033 270 H CA 1.106 57.160 56.048 0.009 0.000 1.335 270 H CB 0.487 30.263 29.762 0.023 0.000 1.458 270 H HN 0.765 nan 8.280 nan 0.000 0.556 271 D N 1.247 121.765 120.400 0.196 0.000 2.494 271 D HA 0.039 4.680 4.640 0.002 0.000 0.217 271 D C 1.102 177.519 176.300 0.196 0.000 1.153 271 D CA 0.018 54.116 54.000 0.163 0.000 0.954 271 D CB 0.672 41.559 40.800 0.144 0.000 1.034 271 D HN 0.022 nan 8.370 nan 0.000 0.518 272 V N 4.396 124.366 119.914 0.095 0.000 2.295 272 V HA -0.236 3.885 4.120 0.002 0.000 0.246 272 V C 2.660 178.818 176.094 0.106 0.000 1.049 272 V CA 1.790 64.132 62.300 0.070 0.000 1.024 272 V CB -0.491 31.341 31.823 0.015 0.000 0.648 272 V HN 0.523 nan 8.190 nan 0.000 0.447 273 R N 0.404 120.950 120.500 0.077 0.000 2.096 273 R HA -0.219 4.123 4.340 0.002 0.000 0.240 273 R C 2.304 178.644 176.300 0.067 0.000 1.139 273 R CA 1.945 58.081 56.100 0.061 0.000 0.952 273 R CB -0.568 29.757 30.300 0.041 0.000 0.854 273 R HN 0.474 nan 8.270 nan 0.000 0.436 274 A N 0.175 123.035 122.820 0.067 0.000 1.908 274 A HA -0.220 4.102 4.320 0.002 0.000 0.218 274 A C 1.845 179.412 177.584 -0.028 0.000 1.181 274 A CA 1.963 54.002 52.037 0.004 0.000 0.627 274 A CB -0.830 18.140 19.000 -0.050 0.000 0.818 274 A HN 0.577 nan 8.150 nan 0.000 0.445 275 H N -1.590 117.496 119.070 0.026 0.000 2.395 275 H HA -0.005 4.552 4.556 0.002 0.000 0.299 275 H C 2.238 177.582 175.328 0.026 0.000 1.070 275 H CA 1.611 57.675 56.048 0.027 0.000 1.356 275 H CB -0.035 29.738 29.762 0.019 0.000 1.401 275 H HN 0.430 nan 8.280 nan 0.000 0.524 276 R N 1.248 121.829 120.500 0.136 0.000 2.083 276 R HA -0.118 4.223 4.340 0.002 0.000 0.237 276 R C 1.860 178.203 176.300 0.072 0.000 1.137 276 R CA 1.776 57.927 56.100 0.086 0.000 0.951 276 R CB -0.085 30.252 30.300 0.063 0.000 0.851 276 R HN 0.467 nan 8.270 nan 0.000 0.434 277 E N -0.642 119.593 120.200 0.059 0.000 2.047 277 E HA -0.138 4.213 4.350 0.002 0.000 0.191 277 E C 1.974 178.613 176.600 0.065 0.000 0.987 277 E CA 1.165 57.597 56.400 0.054 0.000 0.799 277 E CB -0.215 29.510 29.700 0.043 0.000 0.752 277 E HN 0.463 nan 8.360 nan 0.000 0.449 278 A N 1.278 124.128 122.820 0.049 0.000 1.902 278 A HA -0.144 4.178 4.320 0.002 0.000 0.217 278 A C 2.198 179.862 177.584 0.133 0.000 1.181 278 A CA 1.044 53.120 52.037 0.065 0.000 0.623 278 A CB -0.618 18.369 19.000 -0.021 0.000 0.818 278 A HN 0.127 nan 8.150 nan 0.000 0.443 279 L N -0.672 120.622 121.223 0.120 0.000 2.201 279 L HA -0.086 4.256 4.340 0.002 0.000 0.212 279 L C 2.769 179.742 176.870 0.171 0.000 1.105 279 L CA 0.770 55.711 54.840 0.168 0.000 0.775 279 L CB -0.660 41.473 42.059 0.122 0.000 0.913 279 L HN 0.499 nan 8.230 nan 0.000 0.440 280 G N -0.329 108.544 108.800 0.122 0.000 2.440 280 G HA2 -0.206 3.755 3.960 0.002 0.000 0.218 280 G HA3 -0.206 3.755 3.960 0.002 0.000 0.218 280 G C 1.562 176.526 174.900 0.107 0.000 1.154 280 G CA 1.018 46.176 45.100 0.097 0.000 0.767 280 G HN 0.184 nan 8.290 nan 0.000 0.552 281 V N -0.214 119.777 119.914 0.129 0.000 2.255 281 V HA -0.091 4.031 4.120 0.002 0.000 0.243 281 V C 2.296 178.485 176.094 0.158 0.000 1.038 281 V CA 1.573 63.947 62.300 0.124 0.000 1.008 281 V CB -0.682 31.221 31.823 0.134 0.000 0.645 281 V HN 0.607 nan 8.190 nan 0.000 0.449 282 W N 1.295 122.624 121.300 0.048 0.000 2.318 282 W HA -0.227 4.434 4.660 0.002 0.000 0.313 282 W C 2.326 178.897 176.519 0.086 0.000 1.221 282 W CA 2.346 59.730 57.345 0.064 0.000 1.266 282 W CB -0.173 29.311 29.460 0.040 0.000 1.150 282 W HN 0.384 nan 8.180 nan 0.000 0.496 283 E N -0.228 120.119 120.200 0.245 0.000 2.268 283 E HA -0.124 4.228 4.350 0.002 0.000 0.195 283 E C 2.217 178.850 176.600 0.054 0.000 0.995 283 E CA 0.933 57.423 56.400 0.150 0.000 0.836 283 E CB -0.253 29.544 29.700 0.162 0.000 0.763 283 E HN 0.227 nan 8.360 nan 0.000 0.491 284 A N 0.431 123.272 122.820 0.034 0.000 2.067 284 A HA -0.007 4.314 4.320 0.002 0.000 0.217 284 A C 1.970 179.526 177.584 -0.048 0.000 1.156 284 A CA 0.576 52.615 52.037 0.002 0.000 0.683 284 A CB -0.054 18.954 19.000 0.014 0.000 0.808 284 A HN 0.106 nan 8.150 nan 0.000 0.455 285 L N -2.780 118.381 121.223 -0.104 0.000 2.286 285 L HA 0.169 4.510 4.340 0.002 0.000 0.203 285 L C 1.478 178.204 176.870 -0.240 0.000 1.068 285 L CA 0.119 54.853 54.840 -0.177 0.000 0.811 285 L CB -0.517 41.404 42.059 -0.230 0.000 0.989 285 L HN 0.432 nan 8.230 nan 0.000 0.467 286 Y N 0.000 120.029 120.300 -0.452 0.000 2.660 286 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 286 Y CA 0.000 57.858 58.100 -0.404 0.000 1.940 286 Y CB 0.000 38.107 38.460 -0.589 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758