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 3cpf_1_B DATA FIRST_RESID 15 DATA SEQUENCE SATFPMQCSA LRKNGFVVLK GRPCKIVEMS XXXXXXXXXX XVHLVGIDIF DATA SEQUENCE TGKKYEDICP STHNMDVPNI KRNDFQLIGI QDGYLSLLQD SGEVREDLRL DATA SEQUENCE PEGDLGKEIE QKYDCGEEIL ITVLSAMTEE AAVAIKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.450 174.600 -0.249 0.000 1.055 15 S CA 0.000 58.084 58.200 -0.194 0.000 1.107 15 S CB 0.000 62.960 63.200 -0.400 0.000 0.593 16 A N 1.455 124.131 122.820 -0.240 0.000 1.898 16 A HA 0.503 4.824 4.320 0.002 0.000 0.214 16 A C 1.398 178.883 177.584 -0.165 0.000 1.183 16 A CA 2.393 54.347 52.037 -0.139 0.000 0.622 16 A CB -0.440 18.503 19.000 -0.094 0.000 0.824 16 A HN 2.108 nan 8.150 nan 0.000 0.444 17 T N -4.308 110.051 114.554 -0.325 0.000 2.896 17 T HA 0.683 5.034 4.350 0.002 0.000 0.297 17 T C -1.018 173.374 174.700 -0.513 0.000 1.108 17 T CA -0.693 61.264 62.100 -0.237 0.000 1.004 17 T CB 1.460 70.269 68.868 -0.099 0.000 1.159 17 T HN 0.079 nan 8.240 nan 0.000 0.499 18 F N 1.579 121.530 119.950 0.001 0.000 2.556 18 F HA 0.603 5.131 4.527 0.002 0.000 0.314 18 F C -2.390 173.408 175.800 -0.003 0.000 1.106 18 F CA -2.339 55.660 58.000 -0.000 0.000 0.911 18 F CB 2.564 41.566 39.000 0.004 0.000 1.190 18 F HN 0.390 nan 8.300 nan 0.000 0.448 19 P HA 0.326 nan 4.420 nan 0.000 0.280 19 P C -1.043 176.311 177.300 0.089 0.000 1.244 19 P CA -0.301 62.847 63.100 0.079 0.000 0.784 19 P CB 1.635 33.353 31.700 0.030 0.000 0.913 20 M N 1.286 120.920 119.600 0.056 0.000 2.326 20 M HA 0.347 4.828 4.480 0.002 0.000 0.292 20 M C 0.124 176.440 176.300 0.026 0.000 1.081 20 M CA -0.445 54.882 55.300 0.045 0.000 0.919 20 M CB 2.140 34.774 32.600 0.057 0.000 1.634 20 M HN 0.363 nan 8.290 nan 0.000 0.451 21 Q N 1.383 121.196 119.800 0.022 0.000 2.304 21 Q HA -0.035 4.306 4.340 0.002 0.000 0.315 21 Q C 0.977 177.002 176.000 0.042 0.000 1.075 21 Q CA 0.750 56.568 55.803 0.026 0.000 0.988 21 Q CB -0.252 28.500 28.738 0.024 0.000 1.146 21 Q HN 1.107 nan 8.270 nan 0.000 0.383 22 C N 2.156 121.496 119.300 0.066 0.000 2.391 22 C HA -0.125 4.337 4.460 0.002 0.000 0.276 22 C C 3.104 178.125 174.990 0.052 0.000 1.217 22 C CA 2.178 61.245 59.018 0.082 0.000 1.766 22 C CB -1.186 26.624 27.740 0.117 0.000 2.046 22 C HN 1.084 nan 8.230 nan 0.000 0.475 23 S N -0.673 115.053 115.700 0.042 0.000 2.447 23 S HA 0.244 4.715 4.470 0.002 0.000 0.233 23 S C 1.786 176.399 174.600 0.021 0.000 1.006 23 S CA 1.366 59.583 58.200 0.028 0.000 0.957 23 S CB -0.356 62.859 63.200 0.025 0.000 0.773 23 S HN 0.751 nan 8.310 nan 0.000 0.507 24 A N 0.145 122.979 122.820 0.023 0.000 2.278 24 A HA 0.568 4.889 4.320 0.002 0.000 0.212 24 A C 0.643 178.237 177.584 0.017 0.000 1.213 24 A CA -0.301 51.746 52.037 0.017 0.000 0.840 24 A CB -0.147 18.862 19.000 0.016 0.000 0.866 24 A HN 0.475 nan 8.150 nan 0.000 0.489 25 L N -0.198 121.038 121.223 0.020 0.000 2.418 25 L HA 0.635 4.976 4.340 0.002 0.000 0.265 25 L C 0.761 177.632 176.870 0.002 0.000 1.143 25 L CA -0.402 54.448 54.840 0.017 0.000 0.809 25 L CB 0.962 43.037 42.059 0.026 0.000 1.124 25 L HN 0.423 nan 8.230 nan 0.000 0.456 26 R N 1.155 121.649 120.500 -0.010 0.000 2.764 26 R HA 0.736 5.078 4.340 0.002 0.000 0.270 26 R C -0.500 175.767 176.300 -0.054 0.000 1.014 26 R CA -0.337 55.747 56.100 -0.026 0.000 0.904 26 R CB 0.531 30.818 30.300 -0.022 0.000 1.236 26 R HN 0.591 nan 8.270 nan 0.000 0.466 27 K N -0.119 120.247 120.400 -0.057 0.000 2.380 27 K HA 0.482 4.803 4.320 0.002 0.000 0.267 27 K C 1.364 177.892 176.600 -0.119 0.000 0.990 27 K CA 1.532 57.770 56.287 -0.082 0.000 0.946 27 K CB -0.879 31.585 32.500 -0.059 0.000 0.937 27 K HN 2.633 nan 8.250 nan 0.000 0.491 28 N N -1.432 117.164 118.700 -0.174 0.000 2.961 28 N HA -0.139 4.602 4.740 0.002 0.000 0.223 28 N C 1.609 176.860 175.510 -0.430 0.000 0.866 28 N CA 2.546 55.451 53.050 -0.242 0.000 1.030 28 N CB -1.951 36.455 38.487 -0.135 0.000 1.037 28 N HN 1.920 nan 8.380 nan 0.000 0.608 29 G N -1.913 106.677 108.800 -0.351 0.000 2.516 29 G HA2 0.650 4.611 3.960 0.002 0.000 0.276 29 G HA3 0.650 4.611 3.960 0.002 0.000 0.276 29 G C -0.176 174.336 174.900 -0.647 0.000 1.390 29 G CA 0.212 45.105 45.100 -0.346 0.000 1.050 29 G HN 0.777 nan 8.290 nan 0.000 0.519 30 F N -2.169 117.789 119.950 0.013 0.000 2.588 30 F HA 0.666 5.194 4.527 0.001 0.000 0.310 30 F C -0.004 175.814 175.800 0.029 0.000 1.082 30 F CA -0.758 57.254 58.000 0.019 0.000 0.929 30 F CB 2.499 41.509 39.000 0.016 0.000 1.254 30 F HN 0.404 nan 8.300 nan 0.000 0.455 31 V N 1.660 121.706 119.914 0.221 0.000 3.204 31 V HA 0.588 4.709 4.120 0.002 0.000 0.298 31 V C -1.797 174.360 176.094 0.106 0.000 1.328 31 V CA -0.807 61.574 62.300 0.136 0.000 1.035 31 V CB 2.591 34.467 31.823 0.088 0.000 1.095 31 V HN 0.479 nan 8.190 nan 0.000 0.442 32 V N 6.119 126.075 119.914 0.070 0.000 2.368 32 V HA 0.452 4.573 4.120 0.002 0.000 0.266 32 V C -0.163 175.930 176.094 -0.002 0.000 1.045 32 V CA -0.152 62.164 62.300 0.026 0.000 0.899 32 V CB 0.709 32.541 31.823 0.016 0.000 1.006 32 V HN 0.576 nan 8.190 nan 0.000 0.470 33 L N 4.884 126.072 121.223 -0.058 0.000 2.325 33 L HA 0.605 4.946 4.340 0.002 0.000 0.281 33 L C 0.801 177.509 176.870 -0.270 0.000 1.004 33 L CA -0.799 53.984 54.840 -0.095 0.000 0.823 33 L CB 1.360 43.404 42.059 -0.026 0.000 1.236 33 L HN 0.748 nan 8.230 nan 0.000 0.415 34 K N 2.126 122.427 120.400 -0.165 0.000 3.035 34 K HA -0.126 4.195 4.320 0.002 0.000 0.262 34 K C 1.043 177.519 176.600 -0.207 0.000 1.024 34 K CA 1.544 57.726 56.287 -0.174 0.000 0.748 34 K CB -2.579 29.813 32.500 -0.180 0.000 1.247 34 K HN 1.593 nan 8.250 nan 0.000 0.482 35 G N -2.234 106.479 108.800 -0.144 0.000 2.179 35 G HA2 -0.205 3.756 3.960 0.002 0.000 0.260 35 G HA3 -0.205 3.756 3.960 0.002 0.000 0.260 35 G C 0.094 174.932 174.900 -0.103 0.000 0.977 35 G CA 0.460 45.503 45.100 -0.095 0.000 0.641 35 G HN 1.066 nan 8.290 nan 0.000 0.533 36 R N 0.391 120.779 120.500 -0.186 0.000 2.637 36 R HA 0.528 4.869 4.340 0.002 0.000 0.291 36 R C -2.721 173.556 176.300 -0.038 0.000 0.963 36 R CA -2.335 53.689 56.100 -0.126 0.000 0.901 36 R CB 1.807 31.942 30.300 -0.274 0.000 1.160 36 R HN 0.148 nan 8.270 nan 0.000 0.457 37 P HA 0.232 nan 4.420 nan 0.000 0.282 37 P C -0.571 176.816 177.300 0.146 0.000 1.262 37 P CA -0.245 62.920 63.100 0.108 0.000 0.773 37 P CB 0.706 32.481 31.700 0.124 0.000 0.879 38 C N 3.802 123.210 119.300 0.181 0.000 2.712 38 C HA 0.449 4.910 4.460 0.002 0.000 0.308 38 C C 0.372 175.521 174.990 0.265 0.000 1.201 38 C CA -0.544 58.596 59.018 0.202 0.000 1.554 38 C CB 2.031 29.862 27.740 0.151 0.000 2.117 38 C HN 0.541 nan 8.230 nan 0.000 0.480 39 K N 1.932 122.424 120.400 0.153 0.000 2.234 39 K HA 0.563 4.884 4.320 0.002 0.000 0.282 39 K C -0.775 175.732 176.600 -0.154 0.000 1.039 39 K CA -0.221 55.950 56.287 -0.195 0.000 0.928 39 K CB 0.480 32.856 32.500 -0.207 0.000 1.039 39 K HN 0.602 nan 8.250 nan 0.000 0.470 40 I N 5.282 125.707 120.570 -0.242 0.000 2.396 40 I HA -0.032 4.139 4.170 0.002 0.000 0.289 40 I C 0.943 176.990 176.117 -0.117 0.000 1.056 40 I CA -0.400 60.825 61.300 -0.125 0.000 1.365 40 I CB 1.158 39.093 38.000 -0.109 0.000 1.407 40 I HN 0.534 nan 8.210 nan 0.000 0.509 41 V N 4.838 124.715 119.914 -0.062 0.000 2.607 41 V HA 0.058 4.179 4.120 0.002 0.000 0.228 41 V C 1.290 177.362 176.094 -0.037 0.000 1.106 41 V CA 1.275 63.545 62.300 -0.049 0.000 1.141 41 V CB -0.581 31.225 31.823 -0.028 0.000 0.808 41 V HN 0.834 nan 8.190 nan 0.000 0.501 42 E N -0.223 119.965 120.200 -0.021 0.000 2.292 42 E HA 0.743 5.094 4.350 0.002 0.000 0.258 42 E C -0.431 176.162 176.600 -0.012 0.000 1.115 42 E CA -0.360 56.032 56.400 -0.015 0.000 0.929 42 E CB 1.461 31.156 29.700 -0.008 0.000 1.161 42 E HN 0.380 nan 8.360 nan 0.000 0.453 43 M N -1.231 118.364 119.600 -0.009 0.000 3.008 43 M HA 0.619 5.100 4.480 0.002 0.000 0.271 43 M C -0.605 175.693 176.300 -0.003 0.000 1.265 43 M CA 0.162 55.459 55.300 -0.005 0.000 0.817 43 M CB 2.161 34.756 32.600 -0.008 0.000 1.638 43 M HN 0.955 nan 8.290 nan 0.000 0.479 57 H N 2.281 121.354 119.070 0.005 0.000 2.764 57 H HA 1.012 5.569 4.556 0.002 0.000 0.341 57 H C -0.118 175.217 175.328 0.012 0.000 1.072 57 H CA 0.418 56.470 56.048 0.007 0.000 1.444 57 H CB 1.232 30.997 29.762 0.005 0.000 1.458 57 H HN 2.580 nan 8.280 nan 0.000 0.572 58 L N 3.003 124.238 121.223 0.019 0.000 2.349 58 L HA 0.708 5.049 4.340 0.002 0.000 0.278 58 L C -0.139 176.750 176.870 0.033 0.000 0.996 58 L CA -1.040 53.815 54.840 0.025 0.000 0.825 58 L CB 0.673 42.752 42.059 0.034 0.000 1.243 58 L HN 0.847 nan 8.230 nan 0.000 0.412 59 V N 2.604 122.533 119.914 0.025 0.000 2.384 59 V HA 0.930 5.051 4.120 0.002 0.000 0.287 59 V C 0.690 176.804 176.094 0.033 0.000 1.020 59 V CA -0.281 62.037 62.300 0.031 0.000 0.850 59 V CB 1.195 33.026 31.823 0.013 0.000 0.987 59 V HN 1.250 nan 8.190 nan 0.000 0.436 60 G N 3.966 112.808 108.800 0.069 0.000 2.612 60 G HA2 0.774 4.735 3.960 0.002 0.000 0.298 60 G HA3 0.774 4.735 3.960 0.002 0.000 0.298 60 G C -1.377 173.597 174.900 0.122 0.000 1.336 60 G CA -0.624 44.524 45.100 0.079 0.000 0.953 60 G HN 0.565 nan 8.290 nan 0.000 0.482 61 I N 1.654 122.284 120.570 0.099 0.000 2.362 61 I HA 0.163 4.334 4.170 0.002 0.000 0.289 61 I C -0.454 175.762 176.117 0.165 0.000 0.994 61 I CA -0.746 60.621 61.300 0.113 0.000 1.158 61 I CB 1.852 39.883 38.000 0.052 0.000 1.315 61 I HN 0.413 nan 8.210 nan 0.000 0.451 62 D N 7.111 127.659 120.400 0.246 0.000 2.520 62 D HA -0.059 4.582 4.640 0.002 0.000 0.243 62 D C 1.231 177.629 176.300 0.163 0.000 1.160 62 D CA 0.240 54.398 54.000 0.265 0.000 0.877 62 D CB 0.909 41.934 40.800 0.375 0.000 1.150 62 D HN 0.551 nan 8.370 nan 0.000 0.494 63 I N 0.610 121.242 120.570 0.103 0.000 3.334 63 I HA -0.041 4.130 4.170 0.002 0.000 0.282 63 I C 0.522 176.505 176.117 -0.224 0.000 1.313 63 I CA 0.352 61.619 61.300 -0.055 0.000 1.396 63 I CB -0.190 37.734 38.000 -0.127 0.000 1.054 63 I HN 0.100 nan 8.210 nan 0.000 0.495 64 F N 1.467 121.471 119.950 0.090 0.000 2.532 64 F HA 0.062 4.590 4.527 0.001 0.000 0.276 64 F C 2.755 178.591 175.800 0.060 0.000 0.911 64 F CA 1.359 59.398 58.000 0.064 0.000 1.196 64 F CB -0.600 38.433 39.000 0.054 0.000 1.087 64 F HN 0.061 nan 8.300 nan 0.000 0.775 65 T N -3.218 111.512 114.554 0.294 0.000 3.009 65 T HA 0.363 4.714 4.350 0.002 0.000 0.258 65 T C 1.853 176.626 174.700 0.121 0.000 1.063 65 T CA 1.067 63.272 62.100 0.176 0.000 1.139 65 T CB 0.076 69.037 68.868 0.156 0.000 0.890 65 T HN 0.525 nan 8.240 nan 0.000 0.471 66 G N 0.936 109.812 108.800 0.127 0.000 2.232 66 G HA2 0.003 3.964 3.960 0.002 0.000 0.226 66 G HA3 0.003 3.964 3.960 0.002 0.000 0.226 66 G C 0.396 175.321 174.900 0.041 0.000 0.996 66 G CA 0.422 45.568 45.100 0.076 0.000 0.626 66 G HN 1.028 nan 8.290 nan 0.000 0.509 67 K N 0.388 120.806 120.400 0.029 0.000 2.485 67 K HA 0.685 5.006 4.320 0.002 0.000 0.277 67 K C 0.335 176.794 176.600 -0.235 0.000 0.990 67 K CA 1.338 57.556 56.287 -0.116 0.000 0.994 67 K CB -0.258 32.145 32.500 -0.163 0.000 0.906 67 K HN 1.834 nan 8.250 nan 0.000 0.488 68 K N 2.128 122.342 120.400 -0.310 0.000 2.227 68 K HA 0.633 4.954 4.320 0.002 0.000 0.280 68 K C -0.895 175.452 176.600 -0.422 0.000 1.041 68 K CA -0.402 55.742 56.287 -0.239 0.000 0.905 68 K CB 0.278 32.710 32.500 -0.113 0.000 1.068 68 K HN 0.622 nan 8.250 nan 0.000 0.470 69 Y N 0.250 120.564 120.300 0.025 0.000 2.509 69 Y HA 0.517 5.068 4.550 0.001 0.000 0.341 69 Y C 0.549 176.460 175.900 0.018 0.000 1.038 69 Y CA -0.829 57.286 58.100 0.024 0.000 1.089 69 Y CB 2.345 40.825 38.460 0.034 0.000 1.241 69 Y HN 0.693 nan 8.280 nan 0.000 0.468 70 E N 0.754 121.063 120.200 0.181 0.000 2.336 70 E HA 0.437 4.788 4.350 0.002 0.000 0.267 70 E C -1.799 174.855 176.600 0.091 0.000 0.906 70 E CA -0.912 55.549 56.400 0.102 0.000 0.781 70 E CB 2.724 32.458 29.700 0.057 0.000 1.261 70 E HN 0.585 nan 8.360 nan 0.000 0.436 71 D N 0.217 120.652 120.400 0.058 0.000 2.836 71 D HA 0.412 5.053 4.640 0.002 0.000 0.215 71 D C -0.749 175.562 176.300 0.017 0.000 1.255 71 D CA -0.300 53.722 54.000 0.038 0.000 0.822 71 D CB 1.566 42.391 40.800 0.041 0.000 1.656 71 D HN 0.476 nan 8.370 nan 0.000 0.511 72 I N 0.248 120.818 120.570 -0.000 0.000 3.276 72 I HA 0.771 4.942 4.170 0.002 0.000 0.306 72 I C 0.885 176.975 176.117 -0.046 0.000 1.060 72 I CA -0.222 61.067 61.300 -0.019 0.000 1.133 72 I CB 0.366 38.351 38.000 -0.025 0.000 1.473 72 I HN 0.941 nan 8.210 nan 0.000 0.649 73 C N 0.070 119.330 119.300 -0.067 0.000 3.289 73 C HA 0.773 5.234 4.460 0.002 0.000 0.354 73 C C -3.132 171.790 174.990 -0.112 0.000 1.201 73 C CA -1.087 57.860 59.018 -0.119 0.000 1.199 73 C CB 0.170 27.891 27.740 -0.033 0.000 1.511 73 C HN 0.997 nan 8.230 nan 0.000 0.506 74 P HA 0.590 nan 4.420 nan 0.000 0.281 74 P C 0.690 178.012 177.300 0.038 0.000 1.249 74 P CA 0.229 63.300 63.100 -0.049 0.000 0.810 74 P CB 1.153 32.831 31.700 -0.036 0.000 1.008 75 S N 0.465 116.188 115.700 0.040 0.000 2.395 75 S HA 0.048 4.519 4.470 0.002 0.000 0.225 75 S C 1.625 176.266 174.600 0.068 0.000 1.027 75 S CA 1.692 59.921 58.200 0.048 0.000 0.965 75 S CB -1.342 61.875 63.200 0.029 0.000 0.812 75 S HN 0.716 nan 8.310 nan 0.000 0.482 76 T N 0.800 115.400 114.554 0.077 0.000 3.268 76 T HA 0.409 4.760 4.350 0.002 0.000 0.244 76 T C -0.015 174.756 174.700 0.118 0.000 0.915 76 T CA -0.497 61.647 62.100 0.075 0.000 0.935 76 T CB -0.511 68.389 68.868 0.052 0.000 1.110 76 T HN 0.527 nan 8.240 nan 0.000 0.573 77 H N 1.302 120.380 119.070 0.013 0.000 2.667 77 H HA 0.387 4.944 4.556 0.002 0.000 0.353 77 H C -1.257 174.081 175.328 0.018 0.000 1.072 77 H CA -0.833 55.224 56.048 0.014 0.000 1.214 77 H CB 1.269 31.039 29.762 0.013 0.000 1.600 77 H HN 0.059 nan 8.280 nan 0.000 0.527 78 N N 5.418 123.882 118.700 -0.393 0.000 2.422 78 N HA 0.125 4.866 4.740 0.002 0.000 0.264 78 N C 0.252 175.609 175.510 -0.255 0.000 1.063 78 N CA -0.244 52.665 53.050 -0.234 0.000 0.959 78 N CB 0.913 39.304 38.487 -0.160 0.000 1.087 78 N HN 0.514 nan 8.380 nan 0.000 0.483 79 M N 0.583 120.155 119.600 -0.045 0.000 2.359 79 M HA 0.281 4.762 4.480 0.002 0.000 0.322 79 M C -0.137 176.176 176.300 0.021 0.000 1.166 79 M CA -0.491 54.822 55.300 0.021 0.000 1.067 79 M CB 0.889 33.538 32.600 0.081 0.000 1.523 79 M HN 0.239 nan 8.290 nan 0.000 0.467 80 D N 1.456 121.874 120.400 0.031 0.000 2.264 80 D HA 0.358 4.999 4.640 0.002 0.000 0.250 80 D C -0.710 175.636 176.300 0.077 0.000 1.113 80 D CA -0.110 53.915 54.000 0.042 0.000 0.871 80 D CB 1.514 42.325 40.800 0.017 0.000 1.167 80 D HN 0.148 nan 8.370 nan 0.000 0.447 81 V N 5.041 125.025 119.914 0.116 0.000 2.398 81 V HA 0.303 4.424 4.120 0.002 0.000 0.286 81 V C -2.101 174.091 176.094 0.163 0.000 1.026 81 V CA -1.626 60.765 62.300 0.152 0.000 0.868 81 V CB 1.852 33.777 31.823 0.170 0.000 0.982 81 V HN 0.413 nan 8.190 nan 0.000 0.443 82 P HA 0.129 nan 4.420 nan 0.000 0.280 82 P C -0.677 176.677 177.300 0.089 0.000 1.244 82 P CA -0.470 62.684 63.100 0.089 0.000 0.784 82 P CB 0.671 32.401 31.700 0.051 0.000 0.913 83 N N 3.233 122.006 118.700 0.121 0.000 2.420 83 N HA 0.133 4.874 4.740 0.002 0.000 0.262 83 N C -0.726 174.776 175.510 -0.012 0.000 1.144 83 N CA -0.057 53.068 53.050 0.125 0.000 0.952 83 N CB -0.436 38.192 38.487 0.236 0.000 1.081 83 N HN 0.302 nan 8.380 nan 0.000 0.480 84 I N 2.432 122.931 120.570 -0.119 0.000 2.328 84 I HA 0.251 4.422 4.170 0.002 0.000 0.287 84 I C 0.566 176.601 176.117 -0.137 0.000 1.012 84 I CA -0.464 60.700 61.300 -0.226 0.000 1.195 84 I CB 1.156 38.817 38.000 -0.566 0.000 1.350 84 I HN 0.399 nan 8.210 nan 0.000 0.464 85 K N 6.533 126.891 120.400 -0.071 0.000 2.265 85 K HA 0.740 5.061 4.320 0.002 0.000 0.267 85 K C -0.389 176.206 176.600 -0.008 0.000 0.994 85 K CA -0.710 55.565 56.287 -0.020 0.000 0.860 85 K CB 1.025 33.539 32.500 0.024 0.000 1.099 85 K HN 0.642 nan 8.250 nan 0.000 0.448 86 R N 2.541 123.035 120.500 -0.010 0.000 2.480 86 R HA 0.473 4.814 4.340 0.002 0.000 0.306 86 R C -0.966 175.341 176.300 0.012 0.000 0.958 86 R CA -0.962 55.144 56.100 0.010 0.000 0.861 86 R CB 1.535 31.827 30.300 -0.013 0.000 1.171 86 R HN 0.757 nan 8.270 nan 0.000 0.445 87 N N 1.657 120.391 118.700 0.055 0.000 2.242 87 N HA 0.283 5.024 4.740 0.002 0.000 0.292 87 N C -1.588 173.861 175.510 -0.102 0.000 1.125 87 N CA -0.711 52.300 53.050 -0.066 0.000 0.783 87 N CB 2.389 40.832 38.487 -0.074 0.000 1.558 87 N HN 0.412 nan 8.380 nan 0.000 0.472 88 D N 0.871 121.065 120.400 -0.344 0.000 2.217 88 D HA 0.524 5.166 4.640 0.002 0.000 0.243 88 D C -0.771 175.228 176.300 -0.502 0.000 1.054 88 D CA 0.119 53.990 54.000 -0.215 0.000 0.838 88 D CB 0.986 41.718 40.800 -0.113 0.000 1.162 88 D HN 0.237 nan 8.370 nan 0.000 0.472 89 F N 0.146 120.108 119.950 0.020 0.000 2.576 89 F HA 0.308 4.836 4.527 0.002 0.000 0.313 89 F C 0.517 176.333 175.800 0.027 0.000 1.078 89 F CA -1.023 56.990 58.000 0.021 0.000 0.921 89 F CB 1.449 40.461 39.000 0.020 0.000 1.232 89 F HN -0.053 nan 8.300 nan 0.000 0.459 90 Q N 2.442 122.366 119.800 0.207 0.000 2.296 90 Q HA 0.239 4.580 4.340 0.002 0.000 0.263 90 Q C -0.633 175.459 176.000 0.154 0.000 1.026 90 Q CA -0.693 55.198 55.803 0.147 0.000 0.912 90 Q CB 1.176 29.978 28.738 0.107 0.000 1.198 90 Q HN 0.457 nan 8.270 nan 0.000 0.407 91 L N 3.845 125.150 121.223 0.137 0.000 2.638 91 L HA 0.024 4.365 4.340 0.002 0.000 0.273 91 L C 0.550 177.508 176.870 0.147 0.000 1.147 91 L CA 0.999 55.900 54.840 0.101 0.000 0.941 91 L CB 0.167 42.282 42.059 0.094 0.000 1.251 91 L HN 0.742 nan 8.230 nan 0.000 0.479 92 I N 3.116 123.746 120.570 0.101 0.000 3.976 92 I HA 0.712 4.883 4.170 0.002 0.000 0.337 92 I C 0.927 177.127 176.117 0.138 0.000 1.359 92 I CA 0.601 61.985 61.300 0.140 0.000 1.098 92 I CB -0.696 37.360 38.000 0.093 0.000 1.027 92 I HN 0.759 nan 8.210 nan 0.000 0.394 93 G N -1.169 107.613 108.800 -0.029 0.000 2.361 93 G HA2 0.643 4.605 3.960 0.002 0.000 0.299 93 G HA3 0.643 4.605 3.960 0.002 0.000 0.299 93 G C -1.328 173.289 174.900 -0.472 0.000 1.544 93 G CA 0.298 45.273 45.100 -0.209 0.000 0.860 93 G HN 1.705 nan 8.290 nan 0.000 0.610 94 I N -0.634 119.617 120.570 -0.533 0.000 2.517 94 I HA 0.986 5.157 4.170 0.002 0.000 0.280 94 I C -0.008 176.040 176.117 -0.116 0.000 1.061 94 I CA 0.009 61.116 61.300 -0.322 0.000 1.091 94 I CB 0.690 38.448 38.000 -0.404 0.000 1.205 94 I HN 1.679 nan 8.210 nan 0.000 0.459 95 Q N 2.740 122.520 119.800 -0.033 0.000 2.327 95 Q HA 0.658 4.999 4.340 0.002 0.000 0.270 95 Q C 0.418 176.464 176.000 0.077 0.000 1.022 95 Q CA 0.345 56.163 55.803 0.024 0.000 0.773 95 Q CB 0.565 29.321 28.738 0.029 0.000 1.251 95 Q HN 2.608 nan 8.270 nan 0.000 0.457 96 D N 0.398 120.830 120.400 0.055 0.000 2.686 96 D HA 0.228 4.869 4.640 0.002 0.000 0.235 96 D C 1.517 177.845 176.300 0.047 0.000 1.160 96 D CA 1.974 56.015 54.000 0.068 0.000 0.645 96 D CB -1.904 38.960 40.800 0.107 0.000 1.039 96 D HN 2.519 nan 8.370 nan 0.000 0.423 97 G N -2.440 106.323 108.800 -0.062 0.000 2.175 97 G HA2 -0.034 3.927 3.960 0.002 0.000 0.244 97 G HA3 -0.034 3.927 3.960 0.002 0.000 0.244 97 G C 0.183 174.826 174.900 -0.429 0.000 0.982 97 G CA 0.591 45.539 45.100 -0.253 0.000 0.641 97 G HN 1.457 nan 8.290 nan 0.000 0.527 98 Y N -0.203 120.059 120.300 -0.063 0.000 2.468 98 Y HA 0.713 5.264 4.550 0.002 0.000 0.342 98 Y C 0.888 176.726 175.900 -0.102 0.000 1.021 98 Y CA -1.190 56.866 58.100 -0.074 0.000 1.079 98 Y CB 1.313 39.733 38.460 -0.065 0.000 1.226 98 Y HN 0.085 nan 8.280 nan 0.000 0.460 99 L N 1.722 122.977 121.223 0.053 0.000 2.350 99 L HA 0.420 4.761 4.340 0.002 0.000 0.275 99 L C -0.148 176.695 176.870 -0.045 0.000 1.099 99 L CA -0.389 54.425 54.840 -0.044 0.000 0.808 99 L CB 0.955 42.978 42.059 -0.059 0.000 1.149 99 L HN 0.583 nan 8.230 nan 0.000 0.442 100 S N 4.363 120.018 115.700 -0.076 0.000 2.528 100 S HA 0.513 4.984 4.470 0.002 0.000 0.303 100 S C -0.295 174.285 174.600 -0.033 0.000 1.123 100 S CA -0.531 57.637 58.200 -0.053 0.000 1.138 100 S CB 0.213 63.390 63.200 -0.038 0.000 0.984 100 S HN 0.334 nan 8.310 nan 0.000 0.474 101 L N 3.613 124.803 121.223 -0.056 0.000 2.272 101 L HA 0.508 4.849 4.340 0.002 0.000 0.289 101 L C -0.443 176.473 176.870 0.077 0.000 1.032 101 L CA -0.920 53.910 54.840 -0.017 0.000 0.810 101 L CB 1.091 43.005 42.059 -0.242 0.000 1.205 101 L HN 0.403 nan 8.230 nan 0.000 0.422 102 L N 4.491 125.817 121.223 0.172 0.000 2.261 102 L HA 0.248 4.590 4.340 0.002 0.000 0.289 102 L C 0.136 177.175 176.870 0.283 0.000 1.059 102 L CA 0.198 55.144 54.840 0.177 0.000 0.816 102 L CB 0.726 42.855 42.059 0.117 0.000 1.191 102 L HN 0.518 nan 8.230 nan 0.000 0.431 103 Q N 3.188 123.171 119.800 0.306 0.000 2.289 103 Q HA 0.086 4.427 4.340 0.002 0.000 0.273 103 Q C 1.175 177.228 176.000 0.088 0.000 1.029 103 Q CA 0.735 56.692 55.803 0.256 0.000 0.896 103 Q CB 0.560 29.444 28.738 0.243 0.000 1.182 103 Q HN 0.869 nan 8.270 nan 0.000 0.385 104 D N 1.868 122.266 120.400 -0.003 0.000 2.271 104 D HA -0.159 4.482 4.640 0.002 0.000 0.207 104 D C 1.540 177.841 176.300 0.001 0.000 0.983 104 D CA 1.619 55.610 54.000 -0.016 0.000 0.878 104 D CB -0.134 40.630 40.800 -0.060 0.000 0.920 104 D HN 0.583 nan 8.370 nan 0.000 0.479 105 S N -2.627 113.079 115.700 0.010 0.000 2.660 105 S HA 0.489 4.960 4.470 0.002 0.000 0.227 105 S C 1.776 176.394 174.600 0.030 0.000 0.948 105 S CA 0.684 58.894 58.200 0.016 0.000 0.948 105 S CB 0.508 63.717 63.200 0.015 0.000 0.779 105 S HN 1.414 nan 8.310 nan 0.000 0.487 106 G N 0.427 109.251 108.800 0.040 0.000 2.981 106 G HA2 0.011 3.972 3.960 0.002 0.000 0.199 106 G HA3 0.011 3.972 3.960 0.002 0.000 0.199 106 G C 0.038 174.967 174.900 0.048 0.000 1.586 106 G CA -0.019 45.104 45.100 0.038 0.000 1.162 106 G HN 0.937 nan 8.290 nan 0.000 0.538 107 E N 1.065 121.298 120.200 0.055 0.000 2.349 107 E HA 0.722 5.073 4.350 0.002 0.000 0.265 107 E C 0.376 177.014 176.600 0.064 0.000 1.064 107 E CA 0.184 56.614 56.400 0.049 0.000 0.886 107 E CB 1.485 31.209 29.700 0.039 0.000 1.036 107 E HN 1.245 nan 8.360 nan 0.000 0.413 108 V N 1.222 121.159 119.914 0.038 0.000 3.234 108 V HA 0.832 4.953 4.120 0.002 0.000 0.317 108 V C 0.228 176.315 176.094 -0.012 0.000 1.081 108 V CA -0.518 61.798 62.300 0.026 0.000 1.037 108 V CB 1.367 33.200 31.823 0.018 0.000 1.148 108 V HN 1.027 nan 8.190 nan 0.000 0.453 109 R N 0.150 120.620 120.500 -0.050 0.000 2.647 109 R HA 0.432 4.773 4.340 0.002 0.000 0.260 109 R C -0.920 175.319 176.300 -0.103 0.000 1.154 109 R CA -0.554 55.493 56.100 -0.088 0.000 1.029 109 R CB 1.136 31.362 30.300 -0.123 0.000 1.262 109 R HN 0.644 nan 8.270 nan 0.000 0.437 110 E N 1.574 121.718 120.200 -0.094 0.000 2.501 110 E HA -0.044 4.307 4.350 0.002 0.000 0.201 110 E C -0.029 176.504 176.600 -0.112 0.000 1.016 110 E CA 0.178 56.525 56.400 -0.088 0.000 0.920 110 E CB 0.535 30.174 29.700 -0.101 0.000 1.023 110 E HN 0.686 nan 8.360 nan 0.000 0.474 111 D N 0.730 121.064 120.400 -0.110 0.000 2.269 111 D HA -0.111 4.530 4.640 0.002 0.000 0.208 111 D C 0.804 177.104 176.300 0.000 0.000 0.963 111 D CA 0.375 54.315 54.000 -0.101 0.000 0.864 111 D CB -0.053 40.692 40.800 -0.092 0.000 0.936 111 D HN 0.143 nan 8.370 nan 0.000 0.505 112 L N 0.821 122.044 121.223 0.001 0.000 2.290 112 L HA 0.477 4.818 4.340 0.002 0.000 0.284 112 L C 1.143 178.082 176.870 0.115 0.000 1.078 112 L CA -0.609 54.247 54.840 0.027 0.000 0.815 112 L CB 0.893 42.915 42.059 -0.062 0.000 1.162 112 L HN 0.036 nan 8.230 nan 0.000 0.435 113 R N 3.824 124.382 120.500 0.098 0.000 2.531 113 R HA 0.438 4.779 4.340 0.002 0.000 0.273 113 R C -0.418 175.835 176.300 -0.078 0.000 1.070 113 R CA -0.608 55.474 56.100 -0.031 0.000 1.112 113 R CB 0.504 30.738 30.300 -0.111 0.000 1.049 113 R HN 0.711 nan 8.270 nan 0.000 0.508 114 L N 3.479 124.612 121.223 -0.150 0.000 2.534 114 L HA 0.229 4.570 4.340 0.002 0.000 0.271 114 L C -1.736 175.086 176.870 -0.080 0.000 1.178 114 L CA -1.418 53.358 54.840 -0.106 0.000 0.907 114 L CB 1.188 43.170 42.059 -0.129 0.000 1.164 114 L HN 0.603 nan 8.230 nan 0.000 0.482 115 P HA 0.124 nan 4.420 nan 0.000 0.272 115 P C -0.761 176.526 177.300 -0.022 0.000 1.230 115 P CA -0.338 62.752 63.100 -0.017 0.000 0.788 115 P CB 0.554 32.259 31.700 0.009 0.000 0.949 116 E N 0.212 120.404 120.200 -0.013 0.000 2.405 116 E HA 0.405 4.756 4.350 0.002 0.000 0.253 116 E C 0.784 177.383 176.600 -0.001 0.000 1.257 116 E CA -0.110 56.282 56.400 -0.012 0.000 0.960 116 E CB -0.026 29.668 29.700 -0.010 0.000 1.077 116 E HN 0.707 nan 8.360 nan 0.000 0.512 117 G N 1.027 109.826 108.800 -0.001 0.000 2.641 117 G HA2 -0.303 3.658 3.960 0.002 0.000 0.254 117 G HA3 -0.303 3.658 3.960 0.002 0.000 0.254 117 G C 0.156 175.060 174.900 0.006 0.000 1.315 117 G CA 0.206 45.308 45.100 0.005 0.000 0.907 117 G HN 0.625 nan 8.290 nan 0.000 0.572 118 D N -0.481 119.925 120.400 0.009 0.000 2.263 118 D HA -0.030 4.612 4.640 0.002 0.000 0.208 118 D C 2.469 178.777 176.300 0.014 0.000 0.971 118 D CA 1.200 55.207 54.000 0.011 0.000 0.867 118 D CB -0.062 40.745 40.800 0.012 0.000 0.929 118 D HN 0.322 nan 8.370 nan 0.000 0.492 119 L N 0.682 121.914 121.223 0.015 0.000 2.072 119 L HA 0.087 4.429 4.340 0.002 0.000 0.205 119 L C 2.138 179.018 176.870 0.016 0.000 1.079 119 L CA 1.807 56.658 54.840 0.019 0.000 0.752 119 L CB -0.974 41.099 42.059 0.023 0.000 0.906 119 L HN 0.033 nan 8.230 nan 0.000 0.436 120 G N -0.792 108.012 108.800 0.007 0.000 2.421 120 G HA2 -0.314 3.647 3.960 0.002 0.000 0.216 120 G HA3 -0.314 3.647 3.960 0.002 0.000 0.216 120 G C 1.712 176.615 174.900 0.004 0.000 1.171 120 G CA 1.350 46.449 45.100 -0.002 0.000 0.775 120 G HN 0.519 nan 8.290 nan 0.000 0.543 121 K N 0.796 121.200 120.400 0.007 0.000 2.103 121 K HA -0.064 4.257 4.320 0.002 0.000 0.207 121 K C 2.191 178.805 176.600 0.023 0.000 1.048 121 K CA 2.030 58.324 56.287 0.012 0.000 0.930 121 K CB -0.647 31.859 32.500 0.010 0.000 0.716 121 K HN 0.580 nan 8.250 nan 0.000 0.444 122 E N -0.595 119.620 120.200 0.024 0.000 2.170 122 E HA 0.116 4.467 4.350 0.002 0.000 0.191 122 E C 2.071 178.698 176.600 0.045 0.000 0.981 122 E CA 0.679 57.098 56.400 0.032 0.000 0.830 122 E CB -0.085 29.631 29.700 0.028 0.000 0.775 122 E HN 0.566 nan 8.360 nan 0.000 0.470 123 I N 1.321 121.917 120.570 0.042 0.000 2.179 123 I HA -0.260 3.911 4.170 0.002 0.000 0.242 123 I C 2.334 178.504 176.117 0.087 0.000 1.088 123 I CA 1.182 62.516 61.300 0.057 0.000 1.357 123 I CB -0.159 37.859 38.000 0.031 0.000 1.051 123 I HN 0.102 nan 8.210 nan 0.000 0.409 124 E N 0.453 120.690 120.200 0.063 0.000 2.049 124 E HA -0.329 4.022 4.350 0.002 0.000 0.198 124 E C 2.259 178.936 176.600 0.128 0.000 1.007 124 E CA 1.754 58.209 56.400 0.091 0.000 0.809 124 E CB -0.101 29.629 29.700 0.050 0.000 0.749 124 E HN 0.517 nan 8.360 nan 0.000 0.450 125 Q N 0.257 120.106 119.800 0.081 0.000 2.050 125 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 125 Q C 2.102 178.141 176.000 0.064 0.000 0.980 125 Q CA 1.471 57.311 55.803 0.062 0.000 0.840 125 Q CB -0.005 28.757 28.738 0.040 0.000 0.898 125 Q HN 0.110 nan 8.270 nan 0.000 0.424 126 K N -0.550 119.895 120.400 0.075 0.000 2.148 126 K HA -0.171 4.150 4.320 0.002 0.000 0.204 126 K C 1.888 178.535 176.600 0.077 0.000 1.050 126 K CA 1.074 57.399 56.287 0.064 0.000 0.942 126 K CB -0.143 32.397 32.500 0.066 0.000 0.724 126 K HN 0.211 nan 8.250 nan 0.000 0.446 127 Y N 2.386 122.694 120.300 0.014 0.000 2.163 127 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 127 Y C 1.521 177.429 175.900 0.014 0.000 1.136 127 Y CA 1.585 59.695 58.100 0.016 0.000 1.147 127 Y CB -0.098 38.372 38.460 0.017 0.000 0.987 127 Y HN 0.038 nan 8.280 nan 0.000 0.509 128 D N -0.776 119.639 120.400 0.026 0.000 2.265 128 D HA -0.180 4.461 4.640 0.002 0.000 0.208 128 D C 1.892 178.125 176.300 -0.111 0.000 0.977 128 D CA 1.254 55.222 54.000 -0.055 0.000 0.871 128 D CB -0.568 40.264 40.800 0.052 0.000 0.925 128 D HN 0.389 nan 8.370 nan 0.000 0.485 129 C N -0.304 118.948 119.300 -0.080 0.000 2.626 129 C HA 0.320 4.782 4.460 0.002 0.000 0.266 129 C C 1.819 176.752 174.990 -0.096 0.000 1.317 129 C CA 0.386 59.365 59.018 -0.065 0.000 1.716 129 C CB -0.952 26.773 27.740 -0.025 0.000 1.819 129 C HN 0.546 nan 8.230 nan 0.000 0.578 130 G N 1.457 110.150 108.800 -0.178 0.000 2.160 130 G HA2 -0.272 3.689 3.960 0.002 0.000 0.251 130 G HA3 -0.272 3.689 3.960 0.002 0.000 0.251 130 G C -0.116 174.726 174.900 -0.097 0.000 1.008 130 G CA 0.405 45.393 45.100 -0.187 0.000 0.724 130 G HN 0.693 nan 8.290 nan 0.000 0.514 131 E N 1.160 121.324 120.200 -0.059 0.000 2.265 131 E HA 0.486 4.837 4.350 0.002 0.000 0.272 131 E C 0.883 177.493 176.600 0.016 0.000 1.067 131 E CA 0.467 56.861 56.400 -0.010 0.000 0.900 131 E CB 0.113 29.819 29.700 0.010 0.000 1.017 131 E HN 0.616 nan 8.360 nan 0.000 0.431 132 E N 5.568 125.776 120.200 0.015 0.000 2.341 132 E HA 0.229 4.580 4.350 0.002 0.000 0.256 132 E C -0.106 176.521 176.600 0.045 0.000 1.125 132 E CA 0.319 56.738 56.400 0.032 0.000 0.939 132 E CB -0.503 29.209 29.700 0.021 0.000 0.991 132 E HN 0.517 nan 8.360 nan 0.000 0.458 133 I N -1.779 118.833 120.570 0.069 0.000 3.074 133 I HA 0.776 4.947 4.170 0.002 0.000 0.310 133 I C -0.578 175.588 176.117 0.081 0.000 1.153 133 I CA -1.372 59.970 61.300 0.071 0.000 0.993 133 I CB 2.093 40.142 38.000 0.081 0.000 1.237 133 I HN 0.382 nan 8.210 nan 0.000 0.443 134 L N 3.682 124.948 121.223 0.071 0.000 2.342 134 L HA 0.601 4.942 4.340 0.002 0.000 0.271 134 L C -0.854 176.073 176.870 0.094 0.000 1.008 134 L CA -1.018 53.871 54.840 0.081 0.000 0.818 134 L CB 2.236 44.325 42.059 0.049 0.000 1.296 134 L HN 0.428 nan 8.230 nan 0.000 0.427 135 I N 1.133 121.784 120.570 0.136 0.000 2.406 135 I HA 0.237 4.408 4.170 0.002 0.000 0.290 135 I C 0.017 176.250 176.117 0.193 0.000 0.999 135 I CA -0.255 61.131 61.300 0.144 0.000 1.124 135 I CB 1.776 39.858 38.000 0.136 0.000 1.289 135 I HN 0.529 nan 8.210 nan 0.000 0.441 136 T N 5.911 120.546 114.554 0.134 0.000 2.729 136 T HA 0.346 4.697 4.350 0.002 0.000 0.296 136 T C 0.250 175.044 174.700 0.156 0.000 0.928 136 T CA -0.256 61.924 62.100 0.133 0.000 1.045 136 T CB 0.852 69.763 68.868 0.072 0.000 0.902 136 T HN 0.229 nan 8.240 nan 0.000 0.500 137 V N 5.558 125.613 119.914 0.236 0.000 2.383 137 V HA 0.342 4.463 4.120 0.002 0.000 0.275 137 V C -0.017 176.173 176.094 0.159 0.000 1.036 137 V CA -0.845 61.576 62.300 0.202 0.000 0.889 137 V CB 1.145 33.115 31.823 0.245 0.000 0.985 137 V HN 0.633 nan 8.190 nan 0.000 0.459 138 L N 5.809 127.106 121.223 0.123 0.000 2.275 138 L HA 0.645 4.986 4.340 0.002 0.000 0.288 138 L C 0.115 177.084 176.870 0.165 0.000 1.046 138 L CA 0.802 55.681 54.840 0.065 0.000 0.805 138 L CB 1.538 43.559 42.059 -0.062 0.000 1.193 138 L HN 0.658 nan 8.230 nan 0.000 0.426 139 S N 4.013 119.782 115.700 0.115 0.000 2.532 139 S HA 0.971 5.442 4.470 0.002 0.000 0.299 139 S C -0.873 173.802 174.600 0.124 0.000 1.105 139 S CA -0.374 57.931 58.200 0.175 0.000 1.018 139 S CB 1.716 64.986 63.200 0.116 0.000 1.021 139 S HN 0.981 nan 8.310 nan 0.000 0.483 140 A N 3.297 126.255 122.820 0.230 0.000 2.555 140 A HA 0.681 5.002 4.320 0.002 0.000 0.297 140 A C -0.026 177.665 177.584 0.178 0.000 1.060 140 A CA -0.807 51.326 52.037 0.159 0.000 0.710 140 A CB 0.503 19.564 19.000 0.100 0.000 1.282 140 A HN 0.692 nan 8.150 nan 0.000 0.399 141 M N -0.086 119.565 119.600 0.085 0.000 7.319 141 M HA -0.251 4.230 4.480 0.002 0.000 0.313 141 M C 1.293 177.607 176.300 0.024 0.000 0.480 141 M CA 2.627 57.953 55.300 0.044 0.000 1.311 141 M CB -2.494 30.136 32.600 0.049 0.000 0.421 141 M HN 1.619 nan 8.290 nan 0.000 0.747 142 T N -0.764 113.790 114.554 -0.001 0.000 3.163 142 T HA 0.456 4.807 4.350 0.002 0.000 0.252 142 T C 0.184 174.851 174.700 -0.055 0.000 1.056 142 T CA 0.310 62.394 62.100 -0.027 0.000 0.947 142 T CB -0.198 68.646 68.868 -0.039 0.000 1.016 142 T HN 0.509 nan 8.240 nan 0.000 0.554 143 E N 0.648 120.817 120.200 -0.052 0.000 2.256 143 E HA 0.583 4.934 4.350 0.002 0.000 0.267 143 E C -0.898 175.684 176.600 -0.029 0.000 0.892 143 E CA -0.846 55.443 56.400 -0.186 0.000 0.775 143 E CB 1.988 31.332 29.700 -0.593 0.000 1.207 143 E HN 0.367 nan 8.360 nan 0.000 0.420 144 E N 0.589 120.738 120.200 -0.084 0.000 2.292 144 E HA 0.694 5.045 4.350 0.002 0.000 0.272 144 E C -1.565 175.078 176.600 0.073 0.000 0.881 144 E CA -0.947 55.500 56.400 0.078 0.000 0.754 144 E CB 2.274 31.994 29.700 0.033 0.000 1.201 144 E HN 0.488 nan 8.360 nan 0.000 0.425 145 A N 1.263 124.227 122.820 0.240 0.000 2.566 145 A HA 0.680 5.001 4.320 0.002 0.000 0.297 145 A C -1.170 176.509 177.584 0.158 0.000 1.059 145 A CA -0.556 51.600 52.037 0.198 0.000 0.691 145 A CB 1.527 20.716 19.000 0.316 0.000 1.282 145 A HN 0.598 nan 8.150 nan 0.000 0.401 146 A N 1.421 124.295 122.820 0.090 0.000 2.438 146 A HA 0.497 4.818 4.320 0.002 0.000 0.280 146 A C 0.520 178.152 177.584 0.080 0.000 1.160 146 A CA 0.155 52.236 52.037 0.073 0.000 0.821 146 A CB -0.138 18.884 19.000 0.036 0.000 1.101 146 A HN 1.440 nan 8.150 nan 0.000 0.515 147 V N 1.720 121.682 119.914 0.080 0.000 3.635 147 V HA 0.468 4.589 4.120 0.002 0.000 0.266 147 V C 0.966 177.090 176.094 0.049 0.000 1.316 147 V CA 1.419 63.757 62.300 0.064 0.000 1.060 147 V CB -0.186 31.663 31.823 0.042 0.000 0.820 147 V HN 1.162 nan 8.190 nan 0.000 0.447 148 A N -0.343 122.510 122.820 0.054 0.000 2.581 148 A HA 0.808 5.129 4.320 0.002 0.000 0.290 148 A C -1.853 175.764 177.584 0.055 0.000 1.119 148 A CA -0.361 51.705 52.037 0.048 0.000 0.670 148 A CB 1.765 20.789 19.000 0.041 0.000 1.280 148 A HN 0.080 nan 8.150 nan 0.000 0.425 149 I N 0.047 120.646 120.570 0.048 0.000 2.571 149 I HA 0.525 4.696 4.170 0.002 0.000 0.289 149 I C -1.331 174.812 176.117 0.043 0.000 1.115 149 I CA -0.454 60.876 61.300 0.051 0.000 1.045 149 I CB 1.752 39.781 38.000 0.048 0.000 1.238 149 I HN 0.655 nan 8.210 nan 0.000 0.424 150 K N 6.068 126.494 120.400 0.044 0.000 2.324 150 K HA 0.754 5.075 4.320 0.002 0.000 0.253 150 K C -0.563 176.058 176.600 0.033 0.000 0.932 150 K CA -0.610 55.698 56.287 0.034 0.000 0.799 150 K CB 2.247 34.763 32.500 0.027 0.000 1.154 150 K HN 0.635 nan 8.250 nan 0.000 0.425 151 A N 0.000 122.836 122.820 0.027 0.000 2.254 151 A HA 0.000 4.321 4.320 0.002 0.000 0.244 151 A CA 0.000 52.052 52.037 0.024 0.000 0.836 151 A CB 0.000 19.012 19.000 0.020 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486