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 1e94_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 T N 2.980 117.539 114.554 0.008 0.000 2.916 2 T HA 0.697 5.047 4.350 -0.000 0.000 0.298 2 T C -0.826 173.847 174.700 -0.044 0.000 1.031 2 T CA -0.619 61.475 62.100 -0.009 0.000 0.993 2 T CB 1.017 69.890 68.868 0.009 0.000 1.045 2 T HN 0.720 nan 8.240 nan 0.000 0.454 3 I N 2.873 123.413 120.570 -0.050 0.000 2.499 3 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 3 I C -0.873 175.213 176.117 -0.053 0.000 1.048 3 I CA -1.063 60.200 61.300 -0.062 0.000 1.062 3 I CB 2.011 39.977 38.000 -0.056 0.000 1.238 3 I HN 0.316 nan 8.210 nan 0.000 0.426 4 V N 3.854 123.728 119.914 -0.065 0.000 2.604 4 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 4 V C -0.205 175.862 176.094 -0.045 0.000 1.043 4 V CA -0.654 61.614 62.300 -0.052 0.000 0.888 4 V CB 1.701 33.487 31.823 -0.062 0.000 0.995 4 V HN 0.742 nan 8.190 nan 0.000 0.429 5 S N 3.232 118.917 115.700 -0.025 0.000 2.532 5 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 5 S C -1.042 173.557 174.600 -0.002 0.000 1.105 5 S CA -0.394 57.799 58.200 -0.012 0.000 1.018 5 S CB 1.605 64.804 63.200 -0.001 0.000 1.021 5 S HN 0.601 nan 8.310 nan 0.000 0.483 6 V N 4.770 124.687 119.914 0.006 0.000 2.876 6 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 6 V C -0.302 175.816 176.094 0.040 0.000 1.085 6 V CA -0.949 61.361 62.300 0.017 0.000 0.945 6 V CB 2.084 33.912 31.823 0.008 0.000 1.017 6 V HN 0.892 nan 8.190 nan 0.000 0.428 7 R N 3.108 123.639 120.500 0.053 0.000 2.502 7 R HA 0.732 5.072 4.340 -0.000 0.000 0.300 7 R C -1.046 175.300 176.300 0.076 0.000 0.984 7 R CA -0.677 55.475 56.100 0.087 0.000 0.882 7 R CB 1.569 31.933 30.300 0.106 0.000 1.180 7 R HN 0.853 nan 8.270 nan 0.000 0.444 8 R N 3.655 124.201 120.500 0.076 0.000 2.515 8 R HA 0.191 4.531 4.340 -0.000 0.000 0.278 8 R C -1.033 175.268 176.300 0.002 0.000 1.107 8 R CA -0.511 55.615 56.100 0.044 0.000 0.945 8 R CB 1.005 31.328 30.300 0.038 0.000 1.219 8 R HN 0.893 nan 8.270 nan 0.000 0.434 9 N N 2.525 121.198 118.700 -0.045 0.000 2.671 9 N HA -0.182 4.558 4.740 -0.000 0.000 0.261 9 N C 0.328 175.606 175.510 -0.387 0.000 1.053 9 N CA 1.432 54.391 53.050 -0.151 0.000 0.732 9 N CB -1.187 37.219 38.487 -0.135 0.000 0.887 9 N HN 1.106 nan 8.380 nan 0.000 0.546 10 G N -0.092 108.443 108.800 -0.442 0.000 2.283 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 10 G C -0.472 173.694 174.900 -1.224 0.000 1.029 10 G CA 0.849 45.187 45.100 -1.271 0.000 0.840 10 G HN 0.873 nan 8.290 nan 0.000 0.505 11 H N -1.733 117.050 119.070 -0.478 0.000 2.934 11 H HA 0.603 5.159 4.556 -0.000 0.000 0.340 11 H C -0.719 174.596 175.328 -0.022 0.000 1.008 11 H CA -0.400 55.522 56.048 -0.209 0.000 1.317 11 H CB 1.805 31.487 29.762 -0.134 0.000 1.670 11 H HN 0.410 nan 8.280 nan 0.000 0.516 12 V N 5.017 125.047 119.914 0.194 0.000 2.588 12 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 12 V C -0.689 175.452 176.094 0.078 0.000 1.042 12 V CA -0.610 61.782 62.300 0.153 0.000 0.877 12 V CB 1.602 33.545 31.823 0.201 0.000 0.996 12 V HN 0.561 nan 8.190 nan 0.000 0.425 13 V N 5.158 125.094 119.914 0.036 0.000 3.113 13 V HA 0.751 4.871 4.120 -0.000 0.000 0.316 13 V C -0.781 175.308 176.094 -0.010 0.000 1.125 13 V CA -0.792 61.508 62.300 -0.001 0.000 1.026 13 V CB 2.232 34.037 31.823 -0.030 0.000 1.080 13 V HN 0.784 nan 8.190 nan 0.000 0.444 14 I N 2.032 122.586 120.570 -0.028 0.000 2.500 14 I HA 0.754 4.924 4.170 -0.000 0.000 0.286 14 I C -0.157 175.921 176.117 -0.064 0.000 1.063 14 I CA -0.619 60.659 61.300 -0.038 0.000 1.062 14 I CB 1.746 39.729 38.000 -0.028 0.000 1.223 14 I HN 1.033 nan 8.210 nan 0.000 0.435 15 A N 4.487 127.251 122.820 -0.092 0.000 2.365 15 A HA 0.988 5.308 4.320 -0.000 0.000 0.318 15 A C -0.335 177.156 177.584 -0.154 0.000 1.091 15 A CA -0.548 51.400 52.037 -0.148 0.000 0.763 15 A CB 1.816 20.685 19.000 -0.219 0.000 1.248 15 A HN 0.812 nan 8.150 nan 0.000 0.442 16 G N 0.805 109.513 108.800 -0.154 0.000 2.690 16 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 16 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 16 G C -0.938 173.936 174.900 -0.044 0.000 1.399 16 G CA -0.236 44.797 45.100 -0.112 0.000 0.890 16 G HN 0.835 nan 8.290 nan 0.000 0.485 17 D N -0.954 119.458 120.400 0.020 0.000 2.453 17 D HA 0.502 5.142 4.640 -0.000 0.000 0.282 17 D C 0.759 177.198 176.300 0.231 0.000 1.222 17 D CA 0.079 54.173 54.000 0.157 0.000 1.079 17 D CB 1.363 42.229 40.800 0.109 0.000 1.128 17 D HN 0.830 nan 8.370 nan 0.000 0.568 18 G N -0.857 108.122 108.800 0.298 0.000 4.773 18 G HA2 0.086 4.046 3.960 -0.000 0.000 0.269 18 G HA3 0.086 4.046 3.960 -0.000 0.000 0.269 18 G C -0.177 174.771 174.900 0.080 0.000 0.992 18 G CA -0.340 44.907 45.100 0.245 0.000 0.775 18 G HN 0.467 nan 8.290 nan 0.000 0.471 19 Q N 0.890 120.741 119.800 0.084 0.000 2.243 19 Q HA 0.704 5.044 4.340 -0.000 0.000 0.252 19 Q C -0.563 175.477 176.000 0.067 0.000 0.909 19 Q CA -0.504 55.338 55.803 0.064 0.000 0.922 19 Q CB 1.524 30.310 28.738 0.081 0.000 1.215 19 Q HN 0.210 nan 8.270 nan 0.000 0.427 20 A N 3.240 126.094 122.820 0.057 0.000 2.319 20 A HA 0.590 4.910 4.320 -0.000 0.000 0.310 20 A C -0.890 176.740 177.584 0.076 0.000 1.152 20 A CA -0.531 51.545 52.037 0.064 0.000 0.783 20 A CB 1.698 20.728 19.000 0.049 0.000 1.184 20 A HN 0.694 nan 8.150 nan 0.000 0.474 21 T N 2.498 117.113 114.554 0.101 0.000 2.797 21 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 21 T C -0.917 173.837 174.700 0.090 0.000 0.991 21 T CA -0.203 61.973 62.100 0.127 0.000 0.979 21 T CB 1.085 70.111 68.868 0.263 0.000 0.943 21 T HN 0.538 nan 8.240 nan 0.000 0.444 22 L N 3.847 125.117 121.223 0.078 0.000 2.318 22 L HA 0.636 4.976 4.340 -0.000 0.000 0.277 22 L C 0.853 177.762 176.870 0.066 0.000 1.008 22 L CA 0.824 55.698 54.840 0.057 0.000 0.846 22 L CB -0.126 41.957 42.059 0.040 0.000 1.220 22 L HN 0.917 nan 8.230 nan 0.000 0.423 23 G N 4.649 113.491 108.800 0.069 0.000 2.677 23 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.321 23 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.321 23 G C 0.612 175.582 174.900 0.115 0.000 1.181 23 G CA 0.576 45.721 45.100 0.075 0.000 0.965 23 G HN 0.631 nan 8.290 nan 0.000 0.548 24 N N 2.122 120.872 118.700 0.084 0.000 2.282 24 N HA 0.318 5.058 4.740 -0.000 0.000 0.240 24 N C 0.227 175.768 175.510 0.052 0.000 1.182 24 N CA 1.062 54.159 53.050 0.079 0.000 0.874 24 N CB 0.943 39.459 38.487 0.050 0.000 1.126 24 N HN 1.041 nan 8.380 nan 0.000 0.516 25 T N -2.994 111.596 114.554 0.060 0.000 2.906 25 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 25 T C -0.171 174.558 174.700 0.049 0.000 1.061 25 T CA -0.671 61.453 62.100 0.040 0.000 1.000 25 T CB 2.020 70.906 68.868 0.030 0.000 1.103 25 T HN -0.244 nan 8.240 nan 0.000 0.486 26 V N 3.973 123.908 119.914 0.034 0.000 2.455 26 V HA 0.221 4.341 4.120 -0.000 0.000 0.273 26 V C 1.374 177.483 176.094 0.026 0.000 1.045 26 V CA -0.418 61.903 62.300 0.035 0.000 0.976 26 V CB 0.819 32.656 31.823 0.023 0.000 0.993 26 V HN 1.037 nan 8.190 nan 0.000 0.475 27 M N 3.758 123.375 119.600 0.029 0.000 2.429 27 M HA 0.237 4.717 4.480 -0.000 0.000 0.265 27 M C 0.766 177.069 176.300 0.005 0.000 1.120 27 M CA 1.307 56.618 55.300 0.019 0.000 1.173 27 M CB 0.408 33.024 32.600 0.026 0.000 1.343 27 M HN 0.579 nan 8.290 nan 0.000 0.464 28 K N -1.147 119.253 120.400 0.001 0.000 2.523 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.257 28 K C -0.012 176.562 176.600 -0.045 0.000 0.932 28 K CA -0.202 56.069 56.287 -0.028 0.000 0.812 28 K CB 1.784 34.269 32.500 -0.025 0.000 1.326 28 K HN 0.072 nan 8.250 nan 0.000 0.433 29 G N 1.939 110.683 108.800 -0.094 0.000 2.939 29 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 29 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 29 G C 0.168 174.882 174.900 -0.309 0.000 1.125 29 G CA -0.145 44.887 45.100 -0.114 0.000 0.766 29 G HN 0.784 nan 8.290 nan 0.000 0.541 30 N N 0.289 118.689 118.700 -0.500 0.000 2.467 30 N HA 0.249 4.989 4.740 -0.000 0.000 0.278 30 N C -0.471 174.713 175.510 -0.544 0.000 1.306 30 N CA -0.440 51.915 53.050 -1.159 0.000 0.905 30 N CB 1.187 38.992 38.487 -1.138 0.000 1.236 30 N HN -0.118 nan 8.380 nan 0.000 0.509 31 V N 1.260 121.060 119.914 -0.190 0.000 2.673 31 V HA -0.038 4.082 4.120 -0.000 0.000 0.303 31 V C 0.730 176.905 176.094 0.135 0.000 1.046 31 V CA -0.031 62.273 62.300 0.007 0.000 1.126 31 V CB 0.785 32.641 31.823 0.054 0.000 0.934 31 V HN 0.417 nan 8.190 nan 0.000 0.487 32 K N 4.471 124.984 120.400 0.189 0.000 2.263 32 K HA 0.271 4.591 4.320 -0.000 0.000 0.282 32 K C 0.494 177.202 176.600 0.180 0.000 1.089 32 K CA -0.281 56.151 56.287 0.242 0.000 0.907 32 K CB 0.281 32.925 32.500 0.240 0.000 1.148 32 K HN 0.615 nan 8.250 nan 0.000 0.470 33 K N 2.080 122.485 120.400 0.008 0.000 2.358 33 K HA 0.138 4.458 4.320 -0.000 0.000 0.197 33 K C -0.577 175.884 176.600 -0.233 0.000 1.025 33 K CA -0.135 55.912 56.287 -0.401 0.000 1.104 33 K CB 0.964 33.189 32.500 -0.458 0.000 0.855 33 K HN 0.240 nan 8.250 nan 0.000 0.531 34 V N 1.914 121.838 119.914 0.017 0.000 2.789 34 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 34 V C -0.503 175.636 176.094 0.075 0.000 1.073 34 V CA -1.042 61.280 62.300 0.037 0.000 0.921 34 V CB 1.930 33.745 31.823 -0.013 0.000 1.009 34 V HN 0.301 nan 8.190 nan 0.000 0.426 35 R N 2.921 123.430 120.500 0.016 0.000 2.844 35 R HA 0.752 5.092 4.340 -0.000 0.000 0.264 35 R C -1.257 174.989 176.300 -0.089 0.000 1.077 35 R CA -1.258 54.836 56.100 -0.010 0.000 0.953 35 R CB 1.875 32.197 30.300 0.036 0.000 1.272 35 R HN 0.480 nan 8.270 nan 0.000 0.447 36 R N 0.369 120.830 120.500 -0.066 0.000 2.589 36 R HA 0.626 4.966 4.340 -0.000 0.000 0.293 36 R C -0.773 175.483 176.300 -0.073 0.000 0.963 36 R CA -0.808 55.255 56.100 -0.061 0.000 0.905 36 R CB 1.559 31.847 30.300 -0.019 0.000 1.144 36 R HN 0.403 nan 8.270 nan 0.000 0.459 37 L N 1.433 122.630 121.223 -0.042 0.000 2.415 37 L HA 0.393 4.733 4.340 -0.000 0.000 0.256 37 L C -0.899 176.040 176.870 0.114 0.000 1.010 37 L CA -1.153 53.688 54.840 0.001 0.000 0.826 37 L CB 1.295 43.340 42.059 -0.022 0.000 1.405 37 L HN 0.596 nan 8.230 nan 0.000 0.410 38 Y N 2.717 122.978 120.300 -0.066 0.000 2.973 38 Y HA -0.302 4.248 4.550 -0.000 0.000 0.153 38 Y C 0.609 176.481 175.900 -0.046 0.000 1.748 38 Y CA 0.612 58.672 58.100 -0.067 0.000 0.920 38 Y CB -1.452 36.949 38.460 -0.098 0.000 1.478 38 Y HN 0.859 nan 8.280 nan 0.000 0.366 39 N N 1.563 120.194 118.700 -0.114 0.000 2.710 39 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 39 N C -0.081 175.386 175.510 -0.072 0.000 1.059 39 N CA 1.160 54.130 53.050 -0.134 0.000 0.720 39 N CB -0.552 37.787 38.487 -0.247 0.000 0.983 39 N HN 0.719 nan 8.380 nan 0.000 0.544 40 D N -2.737 117.651 120.400 -0.020 0.000 3.046 40 D HA -0.203 4.437 4.640 -0.000 0.000 0.210 40 D C 0.648 176.962 176.300 0.022 0.000 1.124 40 D CA 1.477 55.478 54.000 0.002 0.000 0.986 40 D CB -0.843 39.953 40.800 -0.006 0.000 1.118 40 D HN 0.640 nan 8.370 nan 0.000 0.416 41 K N -0.220 120.203 120.400 0.038 0.000 2.418 41 K HA 0.129 4.449 4.320 -0.000 0.000 0.195 41 K C 0.521 177.181 176.600 0.100 0.000 1.035 41 K CA 0.540 56.870 56.287 0.072 0.000 1.003 41 K CB 0.944 33.498 32.500 0.090 0.000 0.793 41 K HN 0.052 nan 8.250 nan 0.000 0.494 42 V N 2.884 122.860 119.914 0.102 0.000 2.588 42 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 42 V C -0.193 175.920 176.094 0.031 0.000 1.042 42 V CA -1.148 61.202 62.300 0.083 0.000 0.877 42 V CB 1.663 33.552 31.823 0.110 0.000 0.996 42 V HN 0.102 nan 8.190 nan 0.000 0.425 43 I N 1.534 122.115 120.570 0.018 0.000 2.607 43 I HA 1.046 5.216 4.170 -0.000 0.000 0.305 43 I C -0.117 175.959 176.117 -0.069 0.000 0.995 43 I CA -0.726 60.558 61.300 -0.026 0.000 1.148 43 I CB 2.029 40.026 38.000 -0.006 0.000 1.323 43 I HN 0.702 nan 8.210 nan 0.000 0.461 44 A N 2.882 125.617 122.820 -0.142 0.000 2.589 44 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 44 A C -0.653 176.873 177.584 -0.096 0.000 1.062 44 A CA -0.262 51.653 52.037 -0.204 0.000 0.686 44 A CB 1.448 20.095 19.000 -0.588 0.000 1.282 44 A HN 1.168 nan 8.150 nan 0.000 0.404 45 G N -0.182 108.659 108.800 0.069 0.000 2.574 45 G HA2 0.894 4.854 3.960 -0.000 0.000 0.299 45 G HA3 0.894 4.854 3.960 -0.000 0.000 0.299 45 G C -1.041 174.072 174.900 0.355 0.000 1.298 45 G CA -0.508 44.669 45.100 0.129 0.000 0.952 45 G HN 1.738 nan 8.290 nan 0.000 0.477 46 F N -0.713 119.375 119.950 0.231 0.000 2.619 46 F HA 0.848 5.375 4.527 -0.000 0.000 0.308 46 F C -0.317 175.538 175.800 0.092 0.000 1.097 46 F CA -1.766 56.336 58.000 0.171 0.000 0.953 46 F CB 1.706 40.781 39.000 0.125 0.000 1.287 46 F HN 0.731 nan 8.300 nan 0.000 0.446 47 A N 2.408 125.349 122.820 0.201 0.000 2.304 47 A HA 0.945 5.265 4.320 -0.000 0.000 0.323 47 A C 0.347 178.075 177.584 0.240 0.000 1.195 47 A CA -0.074 52.031 52.037 0.112 0.000 0.826 47 A CB 0.293 19.328 19.000 0.060 0.000 1.184 47 A HN 2.484 nan 8.150 nan 0.000 0.496 48 G N 0.873 109.810 108.800 0.229 0.000 2.384 48 G HA2 0.424 4.384 3.960 -0.000 0.000 0.204 48 G HA3 0.424 4.384 3.960 -0.000 0.000 0.204 48 G C 0.391 175.446 174.900 0.259 0.000 1.237 48 G CA -0.046 45.174 45.100 0.201 0.000 1.060 48 G HN 1.947 nan 8.290 nan 0.000 0.514 49 G N -0.440 108.431 108.800 0.119 0.000 2.321 49 G HA2 0.479 4.439 3.960 -0.000 0.000 0.237 49 G HA3 0.479 4.439 3.960 -0.000 0.000 0.237 49 G C 1.224 176.090 174.900 -0.056 0.000 1.282 49 G CA 1.235 46.365 45.100 0.051 0.000 0.886 49 G HN 1.324 nan 8.290 nan 0.000 0.528 50 T N 2.759 117.309 114.554 -0.006 0.000 2.701 50 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 50 T C 2.846 177.423 174.700 -0.205 0.000 1.040 50 T CA 1.561 63.583 62.100 -0.131 0.000 1.147 50 T CB -0.242 68.685 68.868 0.097 0.000 0.865 50 T HN 0.665 nan 8.240 nan 0.000 0.426 51 A N 1.953 124.712 122.820 -0.101 0.000 1.930 51 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 51 A C 2.104 179.614 177.584 -0.124 0.000 1.175 51 A CA 1.602 53.588 52.037 -0.086 0.000 0.627 51 A CB -0.676 18.271 19.000 -0.089 0.000 0.815 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 D N 0.195 120.488 120.400 -0.178 0.000 2.104 52 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 52 D C 2.277 178.335 176.300 -0.403 0.000 0.994 52 D CA 1.666 55.529 54.000 -0.228 0.000 0.830 52 D CB -0.430 40.269 40.800 -0.169 0.000 0.959 52 D HN 0.407 nan 8.370 nan 0.000 0.452 53 A N 0.317 122.777 122.820 -0.600 0.000 1.858 53 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 53 A C 2.165 179.273 177.584 -0.794 0.000 1.190 53 A CA 1.069 52.478 52.037 -1.047 0.000 0.617 53 A CB -1.159 16.769 19.000 -1.786 0.000 0.827 53 A HN 0.226 nan 8.150 nan 0.000 0.443 54 F N 1.759 121.401 119.950 -0.515 0.000 2.087 54 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 54 F C 2.549 178.236 175.800 -0.189 0.000 1.100 54 F CA 2.449 60.317 58.000 -0.220 0.000 1.226 54 F CB -0.646 38.270 39.000 -0.139 0.000 0.983 54 F HN 0.265 nan 8.300 nan 0.000 0.479 55 T N 0.866 115.431 114.554 0.018 0.000 2.737 55 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 55 T C 2.166 176.752 174.700 -0.189 0.000 1.038 55 T CA 1.652 63.729 62.100 -0.038 0.000 1.144 55 T CB -0.593 68.219 68.868 -0.094 0.000 0.866 55 T HN 0.248 nan 8.240 nan 0.000 0.434 56 L N -0.387 120.596 121.223 -0.399 0.000 2.093 56 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 56 L C 2.384 179.101 176.870 -0.255 0.000 1.085 56 L CA 1.093 55.640 54.840 -0.489 0.000 0.755 56 L CB -0.546 41.004 42.059 -0.848 0.000 0.904 56 L HN 0.163 nan 8.230 nan 0.000 0.435 57 F N 0.344 120.164 119.950 -0.216 0.000 2.186 57 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 57 F C 2.564 178.309 175.800 -0.091 0.000 1.090 57 F CA 0.726 58.649 58.000 -0.128 0.000 1.307 57 F CB -0.752 38.130 39.000 -0.197 0.000 1.019 57 F HN 0.100 nan 8.300 nan 0.000 0.489 58 E N 0.074 120.272 120.200 -0.003 0.000 2.023 58 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 58 E C 2.248 178.869 176.600 0.035 0.000 1.003 58 E CA 1.402 57.791 56.400 -0.018 0.000 0.809 58 E CB -0.653 29.044 29.700 -0.004 0.000 0.755 58 E HN 0.216 nan 8.360 nan 0.000 0.449 59 L N 0.767 122.004 121.223 0.023 0.000 2.081 59 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 59 L C 2.154 179.073 176.870 0.081 0.000 1.080 59 L CA 1.572 56.430 54.840 0.030 0.000 0.754 59 L CB -0.574 41.479 42.059 -0.011 0.000 0.893 59 L HN 0.096 nan 8.230 nan 0.000 0.433 60 F N 0.671 120.591 119.950 -0.049 0.000 2.102 60 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 60 F C 2.339 178.088 175.800 -0.086 0.000 1.105 60 F CA 2.000 59.970 58.000 -0.051 0.000 1.239 60 F CB -0.413 38.594 39.000 0.012 0.000 0.991 60 F HN 0.266 nan 8.300 nan 0.000 0.474 61 E N -0.257 119.888 120.200 -0.092 0.000 2.085 61 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 61 E C 2.307 178.809 176.600 -0.163 0.000 0.994 61 E CA 1.320 57.610 56.400 -0.184 0.000 0.801 61 E CB -0.290 29.417 29.700 0.011 0.000 0.743 61 E HN 0.323 nan 8.360 nan 0.000 0.453 62 R N 1.317 121.778 120.500 -0.064 0.000 2.103 62 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 62 R C 2.161 178.419 176.300 -0.070 0.000 1.132 62 R CA 1.599 57.681 56.100 -0.030 0.000 0.925 62 R CB 0.067 30.369 30.300 0.003 0.000 0.842 62 R HN -0.095 nan 8.270 nan 0.000 0.430 63 K N 0.537 120.876 120.400 -0.102 0.000 2.218 63 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 63 K C 2.055 178.521 176.600 -0.223 0.000 1.046 63 K CA 1.268 57.476 56.287 -0.131 0.000 0.933 63 K CB -0.333 32.077 32.500 -0.151 0.000 0.728 63 K HN 0.354 nan 8.250 nan 0.000 0.454 64 L N 0.979 121.946 121.223 -0.426 0.000 2.141 64 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 64 L C 2.288 179.004 176.870 -0.257 0.000 1.094 64 L CA 0.920 55.410 54.840 -0.584 0.000 0.763 64 L CB -0.276 41.042 42.059 -1.236 0.000 0.908 64 L HN 0.122 nan 8.230 nan 0.000 0.437 65 E N 0.030 120.189 120.200 -0.067 0.000 2.110 65 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 65 E C 2.078 178.727 176.600 0.083 0.000 0.988 65 E CA 1.269 57.731 56.400 0.103 0.000 0.804 65 E CB -0.160 29.597 29.700 0.095 0.000 0.745 65 E HN 0.558 nan 8.360 nan 0.000 0.458 66 M N -0.226 119.435 119.600 0.101 0.000 2.659 66 M HA -0.045 4.435 4.480 -0.000 0.000 0.243 66 M C 0.239 176.626 176.300 0.145 0.000 1.111 66 M CA 0.800 56.188 55.300 0.147 0.000 1.070 66 M CB 0.051 32.792 32.600 0.236 0.000 1.525 66 M HN 0.021 nan 8.290 nan 0.000 0.517 67 H N -1.073 117.968 119.070 -0.048 0.000 2.904 67 H HA 0.236 4.792 4.556 -0.000 0.000 0.242 67 H C -0.471 174.863 175.328 0.010 0.000 1.193 67 H CA -0.547 55.481 56.048 -0.033 0.000 0.946 67 H CB 0.199 29.930 29.762 -0.052 0.000 2.135 67 H HN 0.140 nan 8.280 nan 0.000 0.652 68 Q N 0.734 120.602 119.800 0.113 0.000 2.423 68 Q HA -0.243 4.097 4.340 -0.000 0.000 0.332 68 Q C 0.992 177.078 176.000 0.143 0.000 1.355 68 Q CA 0.941 56.820 55.803 0.127 0.000 0.947 68 Q CB -1.399 27.394 28.738 0.091 0.000 1.189 68 Q HN 0.990 nan 8.270 nan 0.000 0.418 69 G N 0.093 108.936 108.800 0.072 0.000 2.168 69 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.263 69 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.263 69 G C -0.073 174.811 174.900 -0.027 0.000 0.977 69 G CA 0.477 45.568 45.100 -0.014 0.000 0.659 69 G HN 0.703 nan 8.290 nan 0.000 0.533 70 H N 1.569 120.612 119.070 -0.045 0.000 3.160 70 H HA 0.234 4.790 4.556 -0.000 0.000 0.257 70 H C 1.644 176.931 175.328 -0.068 0.000 1.140 70 H CA 0.185 56.222 56.048 -0.019 0.000 1.492 70 H CB 0.171 29.957 29.762 0.040 0.000 1.529 70 H HN 0.174 nan 8.280 nan 0.000 0.490 71 L N 5.385 126.572 121.223 -0.060 0.000 1.934 71 L HA -0.275 4.065 4.340 -0.000 0.000 0.227 71 L C 2.212 179.176 176.870 0.157 0.000 1.084 71 L CA 1.880 56.734 54.840 0.023 0.000 0.790 71 L CB -0.774 41.289 42.059 0.006 0.000 0.896 71 L HN 0.473 nan 8.230 nan 0.000 0.437 72 V N 0.226 120.237 119.914 0.163 0.000 2.250 72 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 72 V C 2.718 178.930 176.094 0.197 0.000 1.065 72 V CA 2.201 64.621 62.300 0.201 0.000 1.039 72 V CB -0.958 30.988 31.823 0.206 0.000 0.647 72 V HN 0.448 nan 8.190 nan 0.000 0.446 73 K N 0.226 120.784 120.400 0.263 0.000 1.991 73 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 73 K C 2.364 178.881 176.600 -0.139 0.000 1.049 73 K CA 1.895 58.186 56.287 0.007 0.000 0.932 73 K CB -0.864 31.583 32.500 -0.089 0.000 0.717 73 K HN 0.513 nan 8.250 nan 0.000 0.441 74 A N 1.087 123.783 122.820 -0.208 0.000 2.024 74 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 74 A C 2.322 179.966 177.584 0.101 0.000 1.164 74 A CA 2.060 53.915 52.037 -0.303 0.000 0.643 74 A CB -0.490 18.266 19.000 -0.408 0.000 0.806 74 A HN 0.382 nan 8.150 nan 0.000 0.451 75 A N -0.530 122.452 122.820 0.269 0.000 1.902 75 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 75 A C 2.189 179.859 177.584 0.144 0.000 1.181 75 A CA 1.810 54.035 52.037 0.314 0.000 0.623 75 A CB -0.809 18.313 19.000 0.203 0.000 0.818 75 A HN 0.431 nan 8.150 nan 0.000 0.443 76 V N 0.146 120.110 119.914 0.083 0.000 2.453 76 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 76 V C 2.397 178.520 176.094 0.048 0.000 1.048 76 V CA 1.748 64.081 62.300 0.055 0.000 1.049 76 V CB -0.764 31.080 31.823 0.036 0.000 0.672 76 V HN 0.473 nan 8.190 nan 0.000 0.457 77 E N 0.156 120.360 120.200 0.007 0.000 2.160 77 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 77 E C 2.086 178.725 176.600 0.065 0.000 0.991 77 E CA 1.214 57.618 56.400 0.007 0.000 0.810 77 E CB -0.269 29.377 29.700 -0.091 0.000 0.742 77 E HN 0.493 nan 8.360 nan 0.000 0.466 78 L N 0.382 121.670 121.223 0.108 0.000 2.131 78 L HA 0.060 4.400 4.340 -0.000 0.000 0.206 78 L C 2.109 179.110 176.870 0.218 0.000 1.087 78 L CA 1.675 56.605 54.840 0.150 0.000 0.767 78 L CB -0.484 41.681 42.059 0.178 0.000 0.917 78 L HN -0.004 nan 8.230 nan 0.000 0.441 79 A N -0.884 122.047 122.820 0.186 0.000 2.067 79 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 79 A C 2.339 179.995 177.584 0.121 0.000 1.158 79 A CA 1.569 53.711 52.037 0.176 0.000 0.661 79 A CB -0.432 18.615 19.000 0.079 0.000 0.801 79 A HN 0.485 nan 8.150 nan 0.000 0.452 80 K N -0.238 120.224 120.400 0.104 0.000 1.975 80 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 80 K C 1.520 178.181 176.600 0.101 0.000 1.041 80 K CA 1.420 57.752 56.287 0.075 0.000 0.942 80 K CB -0.234 32.300 32.500 0.058 0.000 0.729 80 K HN 0.233 nan 8.250 nan 0.000 0.439 81 D N 0.074 120.541 120.400 0.113 0.000 2.133 81 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 81 D C 1.451 177.862 176.300 0.185 0.000 1.001 81 D CA 0.916 54.985 54.000 0.114 0.000 0.844 81 D CB -0.375 40.477 40.800 0.087 0.000 0.944 81 D HN 0.383 nan 8.370 nan 0.000 0.447 82 W N 2.427 123.720 121.300 -0.011 0.000 2.305 82 W HA -0.229 4.431 4.660 -0.000 0.000 0.308 82 W C 2.266 178.772 176.519 -0.021 0.000 1.226 82 W CA 2.170 59.502 57.345 -0.022 0.000 1.253 82 W CB -0.430 29.010 29.460 -0.034 0.000 1.146 82 W HN 0.137 nan 8.180 nan 0.000 0.507 83 R N -1.818 118.764 120.500 0.137 0.000 2.173 83 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 83 R C 1.930 178.252 176.300 0.037 0.000 1.035 83 R CA 1.659 57.761 56.100 0.003 0.000 1.004 83 R CB -0.938 29.320 30.300 -0.070 0.000 0.917 83 R HN -0.083 nan 8.270 nan 0.000 0.462 84 T N 1.144 115.734 114.554 0.060 0.000 2.684 84 T HA -0.109 4.241 4.350 -0.000 0.000 0.253 84 T C 0.480 175.212 174.700 0.052 0.000 1.057 84 T CA 0.793 62.920 62.100 0.045 0.000 1.162 84 T CB -0.500 68.394 68.868 0.043 0.000 0.868 84 T HN 0.283 nan 8.240 nan 0.000 0.409 85 D N 1.351 121.791 120.400 0.066 0.000 2.662 85 D HA -0.072 4.568 4.640 -0.000 0.000 0.233 85 D C 1.039 177.373 176.300 0.056 0.000 1.129 85 D CA 0.178 54.212 54.000 0.057 0.000 0.851 85 D CB 0.536 41.370 40.800 0.058 0.000 1.152 85 D HN 0.195 nan 8.370 nan 0.000 0.507 86 R N 3.153 123.675 120.500 0.038 0.000 2.139 86 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 86 R C 2.131 178.451 176.300 0.034 0.000 1.145 86 R CA 1.639 57.757 56.100 0.031 0.000 0.976 86 R CB 0.028 30.340 30.300 0.021 0.000 0.866 86 R HN 0.582 nan 8.270 nan 0.000 0.449 87 M N -0.616 119.003 119.600 0.032 0.000 2.257 87 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 87 M C 1.769 178.091 176.300 0.038 0.000 1.102 87 M CA 1.040 56.355 55.300 0.024 0.000 1.169 87 M CB -0.203 32.402 32.600 0.010 0.000 1.323 87 M HN 0.003 nan 8.290 nan 0.000 0.447 88 L N 0.563 121.814 121.223 0.047 0.000 2.081 88 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 88 L C 2.392 179.393 176.870 0.218 0.000 1.080 88 L CA 1.821 56.703 54.840 0.070 0.000 0.754 88 L CB -1.039 41.062 42.059 0.071 0.000 0.893 88 L HN 0.215 nan 8.230 nan 0.000 0.433 89 R N -0.271 120.342 120.500 0.189 0.000 2.154 89 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 89 R C 2.134 178.516 176.300 0.137 0.000 1.155 89 R CA 1.520 57.717 56.100 0.162 0.000 0.979 89 R CB -0.321 30.025 30.300 0.077 0.000 0.869 89 R HN 0.382 nan 8.270 nan 0.000 0.452 90 K N 0.102 120.564 120.400 0.103 0.000 2.296 90 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 90 K C 0.370 177.025 176.600 0.092 0.000 1.048 90 K CA 0.247 56.578 56.287 0.073 0.000 0.966 90 K CB 0.059 32.583 32.500 0.040 0.000 0.754 90 K HN 0.083 nan 8.250 nan 0.000 0.466 91 L N 1.831 123.131 121.223 0.129 0.000 2.483 91 L HA -0.000 4.340 4.340 -0.000 0.000 0.276 91 L C -0.049 176.964 176.870 0.238 0.000 1.213 91 L CA 0.552 55.460 54.840 0.113 0.000 0.843 91 L CB 0.374 42.427 42.059 -0.010 0.000 1.107 91 L HN 0.118 nan 8.230 nan 0.000 0.487 92 E N 2.189 122.484 120.200 0.159 0.000 2.283 92 E HA 0.692 5.042 4.350 -0.000 0.000 0.258 92 E C -1.089 175.620 176.600 0.181 0.000 0.893 92 E CA -0.427 56.089 56.400 0.193 0.000 0.798 92 E CB 2.064 31.822 29.700 0.097 0.000 1.242 92 E HN 0.676 nan 8.360 nan 0.000 0.414 93 A N 3.120 126.135 122.820 0.325 0.000 2.564 93 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 93 A C -1.868 175.924 177.584 0.347 0.000 1.102 93 A CA -0.657 51.527 52.037 0.246 0.000 0.660 93 A CB 1.323 20.349 19.000 0.043 0.000 1.283 93 A HN 0.486 nan 8.150 nan 0.000 0.430 94 L N 1.022 122.400 121.223 0.258 0.000 2.457 94 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 94 L C -1.634 175.366 176.870 0.217 0.000 0.979 94 L CA -0.615 54.354 54.840 0.214 0.000 0.857 94 L CB 1.518 43.646 42.059 0.114 0.000 1.213 94 L HN 0.590 nan 8.230 nan 0.000 0.418 95 L N 3.397 124.759 121.223 0.232 0.000 2.312 95 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 95 L C 0.303 177.254 176.870 0.136 0.000 1.070 95 L CA -0.041 54.921 54.840 0.203 0.000 0.805 95 L CB 1.574 43.714 42.059 0.136 0.000 1.174 95 L HN 0.583 nan 8.230 nan 0.000 0.434 96 A N 3.508 126.413 122.820 0.142 0.000 2.311 96 A HA 0.774 5.094 4.320 -0.000 0.000 0.306 96 A C -1.222 176.385 177.584 0.039 0.000 1.189 96 A CA -0.578 51.498 52.037 0.065 0.000 0.791 96 A CB 1.541 20.572 19.000 0.051 0.000 1.172 96 A HN 0.473 nan 8.150 nan 0.000 0.481 97 V N 1.918 121.829 119.914 -0.005 0.000 2.808 97 V HA 0.868 4.988 4.120 -0.000 0.000 0.308 97 V C -0.337 175.769 176.094 0.019 0.000 1.099 97 V CA 0.312 62.599 62.300 -0.022 0.000 0.920 97 V CB 1.804 33.550 31.823 -0.128 0.000 1.014 97 V HN 1.756 nan 8.190 nan 0.000 0.425 98 A N 4.718 127.558 122.820 0.033 0.000 2.527 98 A HA 1.007 5.327 4.320 -0.000 0.000 0.293 98 A C -1.347 176.267 177.584 0.049 0.000 1.117 98 A CA -0.209 51.852 52.037 0.041 0.000 0.723 98 A CB 2.067 21.088 19.000 0.034 0.000 1.313 98 A HN 1.005 nan 8.150 nan 0.000 0.411 99 D N -1.199 119.217 120.400 0.027 0.000 2.825 99 D HA 0.168 4.808 4.640 -0.000 0.000 0.327 99 D C 0.368 176.630 176.300 -0.064 0.000 1.277 99 D CA 0.146 54.152 54.000 0.010 0.000 0.950 99 D CB -0.107 40.695 40.800 0.003 0.000 1.438 99 D HN 0.553 nan 8.370 nan 0.000 0.526 100 E N -0.453 119.658 120.200 -0.148 0.000 2.204 100 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 100 E C 1.229 177.514 176.600 -0.526 0.000 0.990 100 E CA 1.358 57.442 56.400 -0.527 0.000 0.821 100 E CB -0.534 28.844 29.700 -0.537 0.000 0.750 100 E HN 0.430 nan 8.360 nan 0.000 0.477 101 T N 0.611 115.000 114.554 -0.275 0.000 2.668 101 T HA 0.113 4.463 4.350 -0.000 0.000 0.262 101 T C 0.770 175.378 174.700 -0.154 0.000 1.045 101 T CA 1.335 63.308 62.100 -0.212 0.000 1.152 101 T CB -0.041 68.720 68.868 -0.178 0.000 0.864 101 T HN 0.441 nan 8.240 nan 0.000 0.419 102 A N -0.159 122.602 122.820 -0.099 0.000 2.566 102 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 102 A C -1.212 176.364 177.584 -0.013 0.000 1.071 102 A CA -0.814 51.194 52.037 -0.048 0.000 0.658 102 A CB 0.986 19.964 19.000 -0.037 0.000 1.285 102 A HN 0.156 nan 8.150 nan 0.000 0.427 103 S N -0.461 115.242 115.700 0.004 0.000 2.537 103 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 103 S C -0.756 173.853 174.600 0.014 0.000 1.092 103 S CA -0.434 57.775 58.200 0.015 0.000 1.048 103 S CB 1.157 64.369 63.200 0.019 0.000 1.053 103 S HN 1.610 nan 8.310 nan 0.000 0.501 104 L N -0.731 120.501 121.223 0.014 0.000 2.671 104 L HA 0.711 5.051 4.340 -0.000 0.000 0.259 104 L C -1.352 175.521 176.870 0.005 0.000 1.021 104 L CA -0.900 53.946 54.840 0.010 0.000 0.871 104 L CB 0.623 42.692 42.059 0.017 0.000 1.472 104 L HN 0.556 nan 8.230 nan 0.000 0.410 105 I N 1.481 122.054 120.570 0.006 0.000 2.498 105 I HA 0.584 4.754 4.170 -0.000 0.000 0.301 105 I C -0.709 175.418 176.117 0.017 0.000 0.984 105 I CA -0.567 60.740 61.300 0.013 0.000 1.204 105 I CB 1.791 39.794 38.000 0.005 0.000 1.362 105 I HN 0.477 nan 8.210 nan 0.000 0.471 106 I N 3.926 124.527 120.570 0.052 0.000 2.500 106 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 106 I C -0.094 176.105 176.117 0.136 0.000 1.063 106 I CA -0.368 60.989 61.300 0.095 0.000 1.062 106 I CB 2.112 40.185 38.000 0.121 0.000 1.223 106 I HN 0.591 nan 8.210 nan 0.000 0.435 107 T N 1.029 115.525 114.554 -0.097 0.000 2.945 107 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 107 T C 1.211 175.263 174.700 -1.080 0.000 1.025 107 T CA -0.311 61.544 62.100 -0.409 0.000 1.039 107 T CB 1.910 70.614 68.868 -0.274 0.000 1.068 107 T HN 0.654 nan 8.240 nan 0.000 0.497 108 G N 0.653 108.439 108.800 -1.690 0.000 2.535 108 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 108 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 108 G C 0.977 175.310 174.900 -0.946 0.000 1.122 108 G CA 0.054 43.862 45.100 -2.153 0.000 0.769 108 G HN 0.880 nan 8.290 nan 0.000 0.549 109 N N 0.618 118.969 118.700 -0.582 0.000 2.421 109 N HA 0.228 4.968 4.740 -0.000 0.000 0.201 109 N C 1.204 176.567 175.510 -0.245 0.000 1.198 109 N CA 0.069 52.926 53.050 -0.322 0.000 0.838 109 N CB 0.113 38.464 38.487 -0.226 0.000 1.011 109 N HN 0.279 nan 8.380 nan 0.000 0.463 110 G N 1.613 110.245 108.800 -0.280 0.000 2.338 110 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 110 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 110 G C -0.852 173.989 174.900 -0.099 0.000 1.040 110 G CA 0.040 45.059 45.100 -0.135 0.000 1.004 110 G HN 0.331 nan 8.290 nan 0.000 0.509 111 D N -1.096 119.233 120.400 -0.118 0.000 2.619 111 D HA 0.642 5.282 4.640 -0.000 0.000 0.241 111 D C -0.363 175.913 176.300 -0.040 0.000 1.087 111 D CA -0.350 53.605 54.000 -0.075 0.000 0.851 111 D CB 2.204 42.950 40.800 -0.091 0.000 1.474 111 D HN 0.213 nan 8.370 nan 0.000 0.478 112 V N 2.928 122.832 119.914 -0.015 0.000 2.419 112 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 112 V C -0.335 175.759 176.094 -0.000 0.000 1.017 112 V CA -0.754 61.549 62.300 0.004 0.000 0.844 112 V CB 1.600 33.437 31.823 0.023 0.000 1.011 112 V HN 0.340 nan 8.190 nan 0.000 0.429 113 V N 4.390 124.302 119.914 -0.004 0.000 2.459 113 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 113 V C -0.127 175.967 176.094 0.001 0.000 1.029 113 V CA -0.537 61.760 62.300 -0.005 0.000 0.874 113 V CB 1.831 33.646 31.823 -0.014 0.000 0.985 113 V HN 0.932 nan 8.190 nan 0.000 0.438 114 Q N 6.084 125.886 119.800 0.003 0.000 2.571 114 Q HA 0.371 4.711 4.340 -0.000 0.000 0.243 114 Q C -2.221 173.780 176.000 0.002 0.000 1.055 114 Q CA -1.624 54.182 55.803 0.005 0.000 0.815 114 Q CB 1.309 30.052 28.738 0.009 0.000 1.151 114 Q HN 0.670 nan 8.270 nan 0.000 0.519 115 P HA -0.105 nan 4.420 nan 0.000 0.270 115 P C 0.141 177.442 177.300 0.001 0.000 1.216 115 P CA 0.215 63.314 63.100 -0.002 0.000 0.788 115 P CB 0.969 32.666 31.700 -0.005 0.000 0.883 116 E N 0.353 120.554 120.200 0.001 0.000 2.169 116 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 116 E C 0.626 177.230 176.600 0.007 0.000 1.016 116 E CA 1.603 58.005 56.400 0.003 0.000 0.817 116 E CB -0.143 29.559 29.700 0.003 0.000 0.736 116 E HN 0.428 nan 8.360 nan 0.000 0.462 117 N N -0.100 118.606 118.700 0.009 0.000 2.466 117 N HA 0.050 4.790 4.740 -0.000 0.000 0.272 117 N C -1.019 174.502 175.510 0.018 0.000 1.455 117 N CA 0.160 53.218 53.050 0.014 0.000 0.875 117 N CB 1.250 39.745 38.487 0.014 0.000 1.372 117 N HN -0.059 nan 8.380 nan 0.000 0.492 118 D N 0.294 120.703 120.400 0.015 0.000 3.076 118 D HA -0.180 4.460 4.640 -0.000 0.000 0.218 118 D C -0.346 175.964 176.300 0.015 0.000 1.156 118 D CA 0.511 54.521 54.000 0.017 0.000 0.921 118 D CB -1.089 39.727 40.800 0.027 0.000 1.113 118 D HN 0.292 nan 8.370 nan 0.000 0.418 119 L N 1.030 122.258 121.223 0.010 0.000 2.283 119 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 119 L C -0.265 176.603 176.870 -0.002 0.000 1.073 119 L CA -0.029 54.814 54.840 0.005 0.000 0.822 119 L CB 0.387 42.448 42.059 0.004 0.000 1.186 119 L HN 0.059 nan 8.230 nan 0.000 0.436 120 I N 5.104 125.671 120.570 -0.005 0.000 2.474 120 I HA 0.711 4.880 4.170 -0.000 0.000 0.294 120 I C -0.190 175.915 176.117 -0.020 0.000 1.005 120 I CA -0.724 60.569 61.300 -0.010 0.000 1.113 120 I CB 1.904 39.901 38.000 -0.004 0.000 1.289 120 I HN 0.729 nan 8.210 nan 0.000 0.436 121 A N 7.894 130.697 122.820 -0.028 0.000 2.768 121 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 121 A C -0.659 176.895 177.584 -0.051 0.000 1.159 121 A CA -0.423 51.589 52.037 -0.041 0.000 0.783 121 A CB 0.430 19.401 19.000 -0.048 0.000 1.333 121 A HN 0.714 nan 8.150 nan 0.000 0.412 122 I N -0.512 120.034 120.570 -0.040 0.000 2.982 122 I HA 0.994 5.164 4.170 -0.000 0.000 0.312 122 I C 0.434 176.527 176.117 -0.040 0.000 1.041 122 I CA -0.353 60.925 61.300 -0.036 0.000 1.053 122 I CB 2.111 40.104 38.000 -0.010 0.000 1.248 122 I HN 1.496 nan 8.210 nan 0.000 0.471 123 G N 2.286 111.064 108.800 -0.037 0.000 2.619 123 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 123 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 123 G C 0.291 175.167 174.900 -0.040 0.000 1.256 123 G CA -0.081 45.002 45.100 -0.028 0.000 0.826 123 G HN 1.421 nan 8.290 nan 0.000 0.619 124 S N -0.789 114.907 115.700 -0.006 0.000 2.402 124 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 124 S C 2.295 176.912 174.600 0.030 0.000 1.030 124 S CA 2.188 60.405 58.200 0.029 0.000 1.003 124 S CB -0.240 63.023 63.200 0.105 0.000 0.813 124 S HN 2.229 nan 8.310 nan 0.000 0.477 125 G N 0.205 109.035 108.800 0.050 0.000 3.042 125 G HA2 0.433 4.393 3.960 -0.000 0.000 0.212 125 G HA3 0.433 4.393 3.960 -0.000 0.000 0.212 125 G C 1.152 175.959 174.900 -0.155 0.000 1.166 125 G CA 0.224 45.365 45.100 0.069 0.000 0.767 125 G HN 0.612 nan 8.290 nan 0.000 0.546 126 G N 2.265 110.962 108.800 -0.171 0.000 2.631 126 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 126 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 126 G C 0.062 174.829 174.900 -0.222 0.000 1.214 126 G CA 1.432 46.437 45.100 -0.159 0.000 0.785 126 G HN 0.393 nan 8.290 nan 0.000 0.596 127 P HA -0.150 nan 4.420 nan 0.000 0.216 127 P C 1.284 178.452 177.300 -0.220 0.000 1.153 127 P CA 1.441 64.346 63.100 -0.325 0.000 0.858 127 P CB -0.169 31.284 31.700 -0.411 0.000 0.789 128 Y N -0.146 120.162 120.300 0.013 0.000 2.181 128 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 128 Y C 2.621 178.526 175.900 0.009 0.000 1.146 128 Y CA 0.525 58.633 58.100 0.013 0.000 1.164 128 Y CB -1.979 36.492 38.460 0.018 0.000 0.982 128 Y HN -0.092 nan 8.280 nan 0.000 0.515 129 A N 0.209 123.082 122.820 0.088 0.000 1.858 129 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 129 A C 2.304 179.900 177.584 0.020 0.000 1.190 129 A CA 1.956 54.021 52.037 0.046 0.000 0.617 129 A CB -1.050 17.953 19.000 0.006 0.000 0.827 129 A HN 0.533 nan 8.150 nan 0.000 0.443 130 Q N -0.499 119.295 119.800 -0.011 0.000 2.045 130 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 130 Q C 2.221 178.227 176.000 0.011 0.000 0.991 130 Q CA 2.135 57.932 55.803 -0.010 0.000 0.851 130 Q CB -0.413 28.306 28.738 -0.031 0.000 0.911 130 Q HN 0.604 nan 8.270 nan 0.000 0.418 131 A N 0.632 123.468 122.820 0.027 0.000 1.917 131 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 131 A C 2.251 179.860 177.584 0.042 0.000 1.182 131 A CA 2.108 54.169 52.037 0.042 0.000 0.633 131 A CB -1.025 18.018 19.000 0.072 0.000 0.819 131 A HN 0.607 nan 8.150 nan 0.000 0.448 132 A N -0.446 122.404 122.820 0.050 0.000 1.872 132 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 132 A C 2.529 180.130 177.584 0.028 0.000 1.187 132 A CA 1.863 53.926 52.037 0.042 0.000 0.614 132 A CB -1.088 17.943 19.000 0.051 0.000 0.826 132 A HN 1.118 nan 8.150 nan 0.000 0.442 133 A N -0.155 122.678 122.820 0.022 0.000 1.917 133 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 133 A C 2.191 179.783 177.584 0.013 0.000 1.182 133 A CA 2.302 54.347 52.037 0.013 0.000 0.633 133 A CB -0.463 18.541 19.000 0.005 0.000 0.819 133 A HN 0.455 nan 8.150 nan 0.000 0.448 134 R N -0.153 120.356 120.500 0.014 0.000 2.070 134 R HA -0.030 4.310 4.340 -0.000 0.000 0.233 134 R C 2.337 178.646 176.300 0.015 0.000 1.137 134 R CA 1.955 58.063 56.100 0.013 0.000 0.945 134 R CB -0.974 29.334 30.300 0.013 0.000 0.845 134 R HN 0.415 nan 8.270 nan 0.000 0.430 135 A N 0.240 123.071 122.820 0.018 0.000 1.892 135 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 135 A C 2.005 179.599 177.584 0.015 0.000 1.188 135 A CA 1.676 53.723 52.037 0.018 0.000 0.631 135 A CB -0.701 18.311 19.000 0.021 0.000 0.822 135 A HN 0.286 nan 8.150 nan 0.000 0.447 136 L N -1.460 119.773 121.223 0.016 0.000 2.056 136 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 136 L C 2.379 179.256 176.870 0.013 0.000 1.078 136 L CA 1.326 56.174 54.840 0.014 0.000 0.749 136 L CB -0.997 41.071 42.059 0.015 0.000 0.901 136 L HN 0.357 nan 8.230 nan 0.000 0.433 137 L N -0.464 120.767 121.223 0.013 0.000 2.083 137 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 137 L C 1.858 178.735 176.870 0.012 0.000 1.083 137 L CA 1.609 56.457 54.840 0.013 0.000 0.752 137 L CB -0.341 41.726 42.059 0.013 0.000 0.899 137 L HN 0.334 nan 8.230 nan 0.000 0.433 138 E N -1.056 119.151 120.200 0.011 0.000 2.394 138 E HA 0.119 4.469 4.350 -0.000 0.000 0.191 138 E C 0.119 176.724 176.600 0.009 0.000 1.044 138 E CA -0.018 56.388 56.400 0.010 0.000 0.939 138 E CB 0.057 29.763 29.700 0.010 0.000 1.089 138 E HN 0.497 nan 8.360 nan 0.000 0.456 139 N N 0.423 119.129 118.700 0.010 0.000 2.036 139 N HA -0.003 4.737 4.740 -0.000 0.000 0.224 139 N C -0.496 175.019 175.510 0.009 0.000 1.381 139 N CA 0.279 53.335 53.050 0.009 0.000 0.746 139 N CB 1.501 39.994 38.487 0.010 0.000 1.213 139 N HN 0.126 nan 8.380 nan 0.000 0.524 140 T N -2.301 112.258 114.554 0.009 0.000 2.821 140 T HA 0.341 4.691 4.350 -0.000 0.000 0.306 140 T C -0.339 174.366 174.700 0.008 0.000 1.313 140 T CA -0.489 61.617 62.100 0.008 0.000 1.012 140 T CB 2.422 71.296 68.868 0.009 0.000 1.298 140 T HN -0.255 nan 8.240 nan 0.000 0.502 141 E N 1.007 121.212 120.200 0.008 0.000 2.444 141 E HA 0.272 4.622 4.350 -0.000 0.000 0.191 141 E C 0.565 177.171 176.600 0.010 0.000 1.041 141 E CA -0.228 56.177 56.400 0.008 0.000 0.883 141 E CB -0.089 29.615 29.700 0.006 0.000 1.024 141 E HN 0.584 nan 8.360 nan 0.000 0.470 142 L N 1.989 123.218 121.223 0.010 0.000 2.516 142 L HA -0.066 4.274 4.340 -0.000 0.000 0.288 142 L C 1.166 178.045 176.870 0.015 0.000 1.246 142 L CA 0.160 55.007 54.840 0.011 0.000 0.844 142 L CB 0.035 42.100 42.059 0.010 0.000 1.106 142 L HN 0.052 nan 8.230 nan 0.000 0.509 143 S N 1.375 117.084 115.700 0.015 0.000 2.624 143 S HA 0.328 4.798 4.470 -0.000 0.000 0.263 143 S C 1.031 175.640 174.600 0.015 0.000 1.287 143 S CA -0.309 57.905 58.200 0.024 0.000 0.990 143 S CB 1.367 64.574 63.200 0.013 0.000 0.950 143 S HN 0.692 nan 8.310 nan 0.000 0.561 144 A N 1.363 124.199 122.820 0.026 0.000 1.851 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 144 A C 2.274 179.851 177.584 -0.012 0.000 1.195 144 A CA 1.864 53.911 52.037 0.017 0.000 0.622 144 A CB -1.075 17.948 19.000 0.038 0.000 0.831 144 A HN 0.958 nan 8.150 nan 0.000 0.444 145 R N -0.139 120.338 120.500 -0.037 0.000 2.096 145 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 145 R C 2.022 178.303 176.300 -0.032 0.000 1.139 145 R CA 2.081 58.151 56.100 -0.050 0.000 0.952 145 R CB -0.408 29.844 30.300 -0.080 0.000 0.854 145 R HN 0.671 nan 8.270 nan 0.000 0.436 146 E N 0.214 120.402 120.200 -0.020 0.000 2.085 146 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 146 E C 2.051 178.650 176.600 -0.002 0.000 0.994 146 E CA 1.761 58.157 56.400 -0.007 0.000 0.801 146 E CB -0.086 29.613 29.700 -0.002 0.000 0.743 146 E HN 0.439 nan 8.360 nan 0.000 0.453 147 I N 0.637 121.206 120.570 -0.003 0.000 2.163 147 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 147 I C 2.560 178.670 176.117 -0.012 0.000 1.081 147 I CA 0.905 62.205 61.300 -0.000 0.000 1.353 147 I CB -0.448 37.554 38.000 0.003 0.000 1.054 147 I HN 0.120 nan 8.210 nan 0.000 0.407 148 A N 0.441 123.244 122.820 -0.027 0.000 1.903 148 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 148 A C 2.272 179.805 177.584 -0.085 0.000 1.191 148 A CA 1.937 53.941 52.037 -0.057 0.000 0.638 148 A CB -0.628 18.331 19.000 -0.067 0.000 0.823 148 A HN 0.421 nan 8.150 nan 0.000 0.451 149 E N -0.259 119.903 120.200 -0.062 0.000 2.028 149 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 149 E C 2.110 178.733 176.600 0.038 0.000 0.988 149 E CA 1.482 57.861 56.400 -0.035 0.000 0.799 149 E CB -0.270 29.447 29.700 0.029 0.000 0.755 149 E HN 0.681 nan 8.360 nan 0.000 0.447 150 K N 0.491 120.913 120.400 0.037 0.000 2.148 150 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 150 K C 2.128 178.760 176.600 0.053 0.000 1.050 150 K CA 0.974 57.294 56.287 0.055 0.000 0.942 150 K CB -0.076 32.446 32.500 0.037 0.000 0.724 150 K HN 0.025 nan 8.250 nan 0.000 0.446 151 A N 1.704 124.539 122.820 0.024 0.000 1.841 151 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 151 A C 2.126 179.727 177.584 0.028 0.000 1.195 151 A CA 1.071 53.123 52.037 0.025 0.000 0.611 151 A CB -0.781 18.223 19.000 0.005 0.000 0.835 151 A HN 0.232 nan 8.150 nan 0.000 0.443 152 L N -0.456 120.753 121.223 -0.023 0.000 2.081 152 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 152 L C 1.931 178.841 176.870 0.066 0.000 1.080 152 L CA 1.977 56.785 54.840 -0.053 0.000 0.754 152 L CB -0.439 41.441 42.059 -0.298 0.000 0.893 152 L HN 0.395 nan 8.230 nan 0.000 0.433 153 D N -0.291 120.211 120.400 0.170 0.000 2.144 153 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 153 D C 2.225 178.649 176.300 0.207 0.000 0.978 153 D CA 1.192 55.358 54.000 0.276 0.000 0.833 153 D CB -0.004 40.972 40.800 0.294 0.000 0.961 153 D HN 0.389 nan 8.370 nan 0.000 0.470 154 I N 1.208 121.859 120.570 0.135 0.000 2.142 154 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 154 I C 2.522 178.701 176.117 0.103 0.000 1.078 154 I CA 1.005 62.370 61.300 0.109 0.000 1.343 154 I CB -0.234 37.816 38.000 0.083 0.000 1.046 154 I HN -0.083 nan 8.210 nan 0.000 0.405 155 A N 1.056 123.943 122.820 0.111 0.000 1.884 155 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 155 A C 2.442 180.073 177.584 0.078 0.000 1.197 155 A CA 2.283 54.410 52.037 0.149 0.000 0.637 155 A CB -1.705 17.371 19.000 0.127 0.000 0.827 155 A HN 0.488 nan 8.150 nan 0.000 0.450 156 G N -0.769 108.028 108.800 -0.006 0.000 2.475 156 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 156 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 156 G C 1.134 176.013 174.900 -0.034 0.000 1.125 156 G CA 1.354 46.337 45.100 -0.196 0.000 0.755 156 G HN 0.500 nan 8.290 nan 0.000 0.565 157 D N -0.104 120.371 120.400 0.125 0.000 2.234 157 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 157 D C 2.476 178.784 176.300 0.013 0.000 0.962 157 D CA 0.326 54.408 54.000 0.138 0.000 0.855 157 D CB 0.185 41.058 40.800 0.123 0.000 0.951 157 D HN 0.403 nan 8.370 nan 0.000 0.500 158 I N -0.293 120.245 120.570 -0.054 0.000 2.729 158 I HA -0.012 4.158 4.170 -0.000 0.000 0.256 158 I C 1.076 177.058 176.117 -0.226 0.000 1.115 158 I CA 0.013 61.191 61.300 -0.204 0.000 1.446 158 I CB 0.437 38.205 38.000 -0.387 0.000 1.176 158 I HN -0.056 nan 8.210 nan 0.000 0.446 159 C N 2.240 121.478 119.300 -0.104 0.000 2.566 159 C HA 0.177 4.637 4.460 -0.000 0.000 0.393 159 C C 1.795 176.771 174.990 -0.024 0.000 1.309 159 C CA -0.579 58.462 59.018 0.039 0.000 1.801 159 C CB -0.571 27.334 27.740 0.275 0.000 2.493 159 C HN 0.343 nan 8.230 nan 0.000 0.575 160 I N 4.901 125.395 120.570 -0.127 0.000 2.850 160 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 160 I C 0.858 176.716 176.117 -0.431 0.000 1.257 160 I CA 1.475 62.590 61.300 -0.308 0.000 1.465 160 I CB -0.296 37.429 38.000 -0.459 0.000 1.091 160 I HN 0.795 nan 8.210 nan 0.000 0.467 161 Y N -1.132 119.195 120.300 0.045 0.000 2.531 161 Y HA 0.310 4.860 4.550 -0.000 0.000 0.249 161 Y C 0.631 176.549 175.900 0.030 0.000 1.168 161 Y CA -0.382 57.741 58.100 0.039 0.000 1.226 161 Y CB 0.057 38.544 38.460 0.045 0.000 1.177 161 Y HN -0.136 nan 8.280 nan 0.000 0.527 162 T N 1.337 115.952 114.554 0.102 0.000 2.861 162 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 162 T C -0.299 174.378 174.700 -0.038 0.000 1.003 162 T CA -0.922 61.208 62.100 0.050 0.000 0.977 162 T CB 1.616 70.512 68.868 0.047 0.000 0.996 162 T HN 0.220 nan 8.240 nan 0.000 0.448 163 N N 0.569 119.244 118.700 -0.041 0.000 2.938 163 N HA 0.342 5.082 4.740 -0.000 0.000 0.335 163 N C -0.133 175.210 175.510 -0.278 0.000 1.358 163 N CA -0.728 52.269 53.050 -0.087 0.000 0.812 163 N CB 0.153 38.680 38.487 0.067 0.000 1.233 163 N HN 0.554 nan 8.380 nan 0.000 0.593 164 H N -2.466 116.658 119.070 0.091 0.000 2.594 164 H HA 0.326 4.882 4.556 -0.000 0.000 0.279 164 H C -0.964 174.283 175.328 -0.136 0.000 1.042 164 H CA -0.630 55.411 56.048 -0.013 0.000 1.177 164 H CB -0.203 29.523 29.762 -0.060 0.000 1.524 164 H HN 0.382 nan 8.280 nan 0.000 0.537 165 F N 2.443 122.387 119.950 -0.010 0.000 2.456 165 F HA 0.257 4.784 4.527 -0.000 0.000 0.358 165 F C -0.217 175.659 175.800 0.126 0.000 1.095 165 F CA -0.422 57.574 58.000 -0.006 0.000 1.216 165 F CB 0.322 39.341 39.000 0.032 0.000 1.125 165 F HN 0.132 nan 8.300 nan 0.000 0.549 166 H N 2.560 121.203 119.070 -0.712 0.000 2.771 166 H HA 0.594 5.150 4.556 -0.000 0.000 0.367 166 H C -0.722 174.258 175.328 -0.580 0.000 1.172 166 H CA -1.431 54.345 56.048 -0.453 0.000 1.186 166 H CB 1.903 31.515 29.762 -0.250 0.000 1.790 166 H HN 0.520 nan 8.280 nan 0.000 0.556 167 T N 2.004 116.479 114.554 -0.133 0.000 3.071 167 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 167 T C -0.340 174.318 174.700 -0.071 0.000 1.042 167 T CA -0.530 61.514 62.100 -0.093 0.000 1.028 167 T CB 0.935 69.806 68.868 0.005 0.000 1.068 167 T HN 0.325 nan 8.240 nan 0.000 0.451 168 I N 2.228 122.763 120.570 -0.058 0.000 2.730 168 I HA 0.588 4.758 4.170 -0.000 0.000 0.298 168 I C -0.740 175.353 176.117 -0.039 0.000 1.089 168 I CA -1.061 60.203 61.300 -0.059 0.000 1.041 168 I CB 2.399 40.361 38.000 -0.063 0.000 1.235 168 I HN 0.358 nan 8.210 nan 0.000 0.423 169 E N 3.888 124.067 120.200 -0.037 0.000 2.272 169 E HA 0.469 4.819 4.350 -0.000 0.000 0.269 169 E C -1.344 175.242 176.600 -0.025 0.000 0.877 169 E CA -0.534 55.852 56.400 -0.025 0.000 0.755 169 E CB 3.150 32.838 29.700 -0.020 0.000 1.192 169 E HN 0.570 nan 8.360 nan 0.000 0.422 170 E N 1.837 122.023 120.200 -0.023 0.000 2.320 170 E HA 0.633 4.983 4.350 -0.000 0.000 0.264 170 E C -1.429 175.178 176.600 0.012 0.000 0.923 170 E CA -0.900 55.485 56.400 -0.025 0.000 0.796 170 E CB 1.563 31.215 29.700 -0.079 0.000 1.262 170 E HN 0.142 nan 8.360 nan 0.000 0.428 171 L N 1.537 122.791 121.223 0.052 0.000 2.476 171 L HA 0.403 4.743 4.340 -0.000 0.000 0.269 171 L C -1.585 175.393 176.870 0.181 0.000 0.965 171 L CA -0.140 54.771 54.840 0.118 0.000 0.845 171 L CB 2.158 44.310 42.059 0.155 0.000 1.259 171 L HN 0.414 nan 8.230 nan 0.000 0.403 172 S N 3.663 119.463 115.700 0.166 0.000 2.478 172 S HA 0.504 4.974 4.470 -0.000 0.000 0.312 172 S C -0.320 174.341 174.600 0.101 0.000 1.094 172 S CA -0.299 57.998 58.200 0.161 0.000 1.081 172 S CB 0.843 64.178 63.200 0.225 0.000 1.007 172 S HN 0.626 nan 8.310 nan 0.000 0.475 173 Y N 0.680 121.002 120.300 0.035 0.000 2.476 173 Y HA 0.506 5.056 4.550 -0.000 0.000 0.261 173 Y C 0.170 176.045 175.900 -0.041 0.000 1.077 173 Y CA -0.996 57.104 58.100 -0.000 0.000 1.240 173 Y CB -0.515 37.947 38.460 0.002 0.000 1.317 173 Y HN 0.450 nan 8.280 nan 0.000 0.540 174 K N 0.000 120.061 120.400 -0.564 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.021 56.287 -0.444 0.000 0.838 174 K CB 0.000 32.316 32.500 -0.306 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543