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 1ht1_1_Z 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 0.000 174.712 174.700 0.019 0.000 1.109 1 T CA 0.000 62.119 62.100 0.032 0.000 1.349 1 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 2 T N 4.690 119.245 114.554 0.001 0.000 2.928 2 T HA 0.638 4.988 4.350 0.000 0.000 0.296 2 T C -0.867 173.810 174.700 -0.037 0.000 1.000 2 T CA -0.757 61.336 62.100 -0.011 0.000 0.989 2 T CB 0.971 69.845 68.868 0.009 0.000 1.005 2 T HN 0.659 nan 8.240 nan 0.000 0.442 3 I N 3.615 124.161 120.570 -0.040 0.000 2.406 3 I HA 0.550 4.720 4.170 0.000 0.000 0.290 3 I C -0.383 175.714 176.117 -0.033 0.000 0.999 3 I CA -0.931 60.345 61.300 -0.040 0.000 1.124 3 I CB 1.586 39.573 38.000 -0.022 0.000 1.289 3 I HN 0.365 nan 8.210 nan 0.000 0.441 4 V N 4.303 124.192 119.914 -0.042 0.000 2.656 4 V HA 0.573 4.693 4.120 0.000 0.000 0.307 4 V C -0.043 176.036 176.094 -0.026 0.000 1.051 4 V CA -0.654 61.624 62.300 -0.037 0.000 0.893 4 V CB 2.020 33.812 31.823 -0.052 0.000 0.999 4 V HN 0.805 nan 8.190 nan 0.000 0.426 5 S N 3.448 119.141 115.700 -0.011 0.000 2.756 5 S HA 0.749 5.219 4.470 0.000 0.000 0.303 5 S C -0.931 173.674 174.600 0.008 0.000 1.135 5 S CA -0.378 57.823 58.200 0.002 0.000 1.066 5 S CB 1.212 64.421 63.200 0.014 0.000 1.008 5 S HN 0.523 nan 8.310 nan 0.000 0.482 6 V N 4.923 124.843 119.914 0.010 0.000 2.850 6 V HA 0.709 4.829 4.120 0.000 0.000 0.315 6 V C 0.142 176.258 176.094 0.037 0.000 1.064 6 V CA -0.994 61.317 62.300 0.017 0.000 0.979 6 V CB 1.911 33.738 31.823 0.006 0.000 1.039 6 V HN 0.849 nan 8.190 nan 0.000 0.452 7 R N 2.519 123.048 120.500 0.048 0.000 2.515 7 R HA 0.680 5.020 4.340 0.000 0.000 0.291 7 R C -1.106 175.236 176.300 0.070 0.000 1.046 7 R CA -0.643 55.503 56.100 0.077 0.000 0.914 7 R CB 1.618 31.980 30.300 0.104 0.000 1.191 7 R HN 0.863 nan 8.270 nan 0.000 0.435 8 R N 2.711 123.252 120.500 0.068 0.000 2.668 8 R HA 0.247 4.587 4.340 0.000 0.000 0.272 8 R C -0.806 175.515 176.300 0.035 0.000 1.019 8 R CA -0.691 55.441 56.100 0.055 0.000 0.894 8 R CB 1.274 31.601 30.300 0.045 0.000 1.228 8 R HN 0.879 nan 8.270 nan 0.000 0.460 9 N N 2.068 120.772 118.700 0.007 0.000 2.724 9 N HA -0.227 4.513 4.740 0.000 0.000 0.293 9 N C 0.410 175.726 175.510 -0.322 0.000 1.090 9 N CA 1.434 54.444 53.050 -0.067 0.000 0.793 9 N CB -0.938 37.550 38.487 0.001 0.000 0.958 9 N HN 1.050 nan 8.380 nan 0.000 0.575 10 G N 0.397 108.872 108.800 -0.541 0.000 2.361 10 G HA2 -0.314 3.646 3.960 0.000 0.000 0.294 10 G HA3 -0.314 3.646 3.960 0.000 0.000 0.294 10 G C -0.415 173.683 174.900 -1.336 0.000 1.004 10 G CA 0.744 44.973 45.100 -1.453 0.000 0.870 10 G HN 0.931 nan 8.290 nan 0.000 0.510 11 H N -1.683 117.049 119.070 -0.564 0.000 2.924 11 H HA 0.555 5.111 4.556 0.000 0.000 0.333 11 H C -0.903 174.360 175.328 -0.108 0.000 0.979 11 H CA -0.482 55.404 56.048 -0.269 0.000 1.326 11 H CB 1.900 31.568 29.762 -0.158 0.000 1.600 11 H HN 0.216 nan 8.280 nan 0.000 0.520 12 V N 4.917 124.893 119.914 0.103 0.000 2.656 12 V HA 0.608 4.728 4.120 0.000 0.000 0.307 12 V C -0.402 175.743 176.094 0.085 0.000 1.051 12 V CA -0.579 61.795 62.300 0.124 0.000 0.893 12 V CB 1.843 33.785 31.823 0.199 0.000 0.999 12 V HN 0.560 nan 8.190 nan 0.000 0.426 13 V N 4.560 124.505 119.914 0.052 0.000 3.164 13 V HA 0.764 4.884 4.120 0.000 0.000 0.313 13 V C -0.712 175.392 176.094 0.017 0.000 1.188 13 V CA -0.892 61.424 62.300 0.026 0.000 1.058 13 V CB 2.298 34.120 31.823 -0.002 0.000 1.110 13 V HN 0.740 nan 8.190 nan 0.000 0.453 14 I N 0.746 121.317 120.570 0.001 0.000 2.651 14 I HA 0.684 4.854 4.170 0.000 0.000 0.287 14 I C -0.510 175.593 176.117 -0.024 0.000 1.244 14 I CA -0.447 60.851 61.300 -0.004 0.000 1.061 14 I CB 1.767 39.773 38.000 0.011 0.000 1.286 14 I HN 1.063 nan 8.210 nan 0.000 0.434 15 A N 4.377 127.164 122.820 -0.055 0.000 2.355 15 A HA 0.982 5.302 4.320 0.000 0.000 0.317 15 A C -0.329 177.193 177.584 -0.103 0.000 1.094 15 A CA -0.468 51.507 52.037 -0.104 0.000 0.764 15 A CB 1.769 20.656 19.000 -0.189 0.000 1.230 15 A HN 0.797 nan 8.150 nan 0.000 0.448 16 G N 0.725 109.478 108.800 -0.078 0.000 2.658 16 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 16 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 16 G C -0.918 174.005 174.900 0.039 0.000 1.320 16 G CA -0.323 44.752 45.100 -0.042 0.000 0.933 16 G HN 0.809 nan 8.290 nan 0.000 0.476 17 D N -1.436 119.014 120.400 0.082 0.000 2.496 17 D HA 0.514 5.154 4.640 0.000 0.000 0.283 17 D C 0.696 177.149 176.300 0.255 0.000 1.214 17 D CA -0.043 54.088 54.000 0.219 0.000 1.089 17 D CB 1.424 42.304 40.800 0.134 0.000 1.141 17 D HN 0.742 nan 8.370 nan 0.000 0.580 18 G N -1.112 107.850 108.800 0.271 0.000 4.299 18 G HA2 0.054 4.014 3.960 0.000 0.000 0.290 18 G HA3 0.054 4.014 3.960 0.000 0.000 0.290 18 G C 0.009 174.900 174.900 -0.015 0.000 1.019 18 G CA -0.305 44.867 45.100 0.121 0.000 0.790 18 G HN 0.446 nan 8.290 nan 0.000 0.452 19 Q N 0.897 120.717 119.800 0.033 0.000 2.259 19 Q HA 0.669 5.009 4.340 0.000 0.000 0.249 19 Q C -0.598 175.416 176.000 0.023 0.000 0.914 19 Q CA -0.388 55.430 55.803 0.026 0.000 0.904 19 Q CB 1.375 30.149 28.738 0.060 0.000 1.213 19 Q HN 0.189 nan 8.270 nan 0.000 0.428 20 A N 3.189 126.021 122.820 0.020 0.000 2.335 20 A HA 0.564 4.884 4.320 0.000 0.000 0.304 20 A C -0.914 176.699 177.584 0.048 0.000 1.118 20 A CA -0.578 51.474 52.037 0.026 0.000 0.757 20 A CB 1.655 20.662 19.000 0.013 0.000 1.188 20 A HN 0.696 nan 8.150 nan 0.000 0.460 21 T N 2.375 116.971 114.554 0.070 0.000 2.824 21 T HA 0.557 4.907 4.350 0.000 0.000 0.280 21 T C -0.837 173.901 174.700 0.063 0.000 0.995 21 T CA -0.247 61.915 62.100 0.104 0.000 1.009 21 T CB 1.199 70.210 68.868 0.237 0.000 0.955 21 T HN 0.607 nan 8.240 nan 0.000 0.452 22 L N 3.285 124.546 121.223 0.063 0.000 2.372 22 L HA 0.648 4.988 4.340 0.000 0.000 0.273 22 L C 0.752 177.656 176.870 0.056 0.000 0.989 22 L CA 0.770 55.635 54.840 0.043 0.000 0.841 22 L CB 0.140 42.216 42.059 0.030 0.000 1.225 22 L HN 0.910 nan 8.230 nan 0.000 0.414 23 G N 4.633 113.466 108.800 0.056 0.000 2.620 23 G HA2 -0.380 3.580 3.960 0.000 0.000 0.315 23 G HA3 -0.380 3.580 3.960 0.000 0.000 0.315 23 G C 0.586 175.551 174.900 0.109 0.000 1.179 23 G CA 0.588 45.727 45.100 0.066 0.000 0.971 23 G HN 0.669 nan 8.290 nan 0.000 0.544 24 N N 1.924 120.673 118.700 0.082 0.000 2.238 24 N HA 0.274 5.014 4.740 0.000 0.000 0.235 24 N C 0.246 175.789 175.510 0.055 0.000 1.209 24 N CA 1.080 54.178 53.050 0.080 0.000 0.879 24 N CB 1.048 39.564 38.487 0.049 0.000 1.136 24 N HN 1.001 nan 8.380 nan 0.000 0.517 25 T N -2.406 112.183 114.554 0.058 0.000 2.908 25 T HA 0.523 4.873 4.350 0.000 0.000 0.290 25 T C -0.018 174.711 174.700 0.048 0.000 1.034 25 T CA -0.678 61.446 62.100 0.040 0.000 1.010 25 T CB 2.230 71.115 68.868 0.028 0.000 1.068 25 T HN -0.247 nan 8.240 nan 0.000 0.481 26 V N 4.275 124.210 119.914 0.035 0.000 2.455 26 V HA 0.194 4.314 4.120 0.000 0.000 0.273 26 V C 1.457 177.564 176.094 0.021 0.000 1.045 26 V CA -0.446 61.874 62.300 0.034 0.000 0.976 26 V CB 0.707 32.545 31.823 0.025 0.000 0.993 26 V HN 1.065 nan 8.190 nan 0.000 0.475 27 M N 4.151 123.763 119.600 0.020 0.000 2.325 27 M HA 0.231 4.711 4.480 0.000 0.000 0.265 27 M C 0.756 177.053 176.300 -0.005 0.000 1.094 27 M CA 1.458 56.764 55.300 0.009 0.000 1.161 27 M CB 0.361 32.968 32.600 0.012 0.000 1.358 27 M HN 0.548 nan 8.290 nan 0.000 0.446 28 K N -1.120 119.272 120.400 -0.013 0.000 2.527 28 K HA 0.439 4.759 4.320 0.000 0.000 0.260 28 K C -0.029 176.534 176.600 -0.062 0.000 0.937 28 K CA -0.142 56.120 56.287 -0.042 0.000 0.826 28 K CB 1.875 34.347 32.500 -0.047 0.000 1.359 28 K HN 0.077 nan 8.250 nan 0.000 0.434 29 G N 1.472 110.207 108.800 -0.107 0.000 2.781 29 G HA2 -0.033 3.927 3.960 0.000 0.000 0.208 29 G HA3 -0.033 3.927 3.960 0.000 0.000 0.208 29 G C 0.136 174.822 174.900 -0.358 0.000 1.099 29 G CA -0.190 44.832 45.100 -0.130 0.000 0.776 29 G HN 0.771 nan 8.290 nan 0.000 0.532 30 N N 0.579 118.961 118.700 -0.530 0.000 2.453 30 N HA 0.263 5.003 4.740 0.000 0.000 0.270 30 N C -0.462 174.628 175.510 -0.700 0.000 1.195 30 N CA -0.420 51.922 53.050 -1.180 0.000 0.902 30 N CB 1.154 39.115 38.487 -0.877 0.000 1.186 30 N HN -0.107 nan 8.380 nan 0.000 0.510 31 V N 1.189 120.888 119.914 -0.359 0.000 2.585 31 V HA -0.021 4.099 4.120 0.000 0.000 0.296 31 V C 0.703 176.800 176.094 0.006 0.000 1.035 31 V CA -0.042 62.193 62.300 -0.108 0.000 1.084 31 V CB 0.867 32.669 31.823 -0.036 0.000 0.953 31 V HN 0.399 nan 8.190 nan 0.000 0.483 32 K N 4.619 125.090 120.400 0.119 0.000 2.284 32 K HA 0.282 4.602 4.320 0.000 0.000 0.287 32 K C 0.468 177.219 176.600 0.250 0.000 1.081 32 K CA -0.269 56.155 56.287 0.229 0.000 0.910 32 K CB 0.359 33.000 32.500 0.235 0.000 1.088 32 K HN 0.602 nan 8.250 nan 0.000 0.478 33 K N 2.049 122.529 120.400 0.134 0.000 2.387 33 K HA 0.160 4.480 4.320 0.000 0.000 0.203 33 K C -0.606 176.058 176.600 0.106 0.000 1.030 33 K CA -0.174 56.032 56.287 -0.135 0.000 1.099 33 K CB 1.023 33.297 32.500 -0.377 0.000 0.863 33 K HN 0.211 nan 8.250 nan 0.000 0.529 34 V N 1.660 121.710 119.914 0.227 0.000 2.925 34 V HA 0.506 4.626 4.120 0.000 0.000 0.311 34 V C -0.713 175.483 176.094 0.169 0.000 1.104 34 V CA -1.099 61.312 62.300 0.185 0.000 0.954 34 V CB 2.094 33.972 31.823 0.091 0.000 1.022 34 V HN 0.315 nan 8.190 nan 0.000 0.427 35 R N 2.268 122.814 120.500 0.076 0.000 2.741 35 R HA 0.712 5.052 4.340 0.000 0.000 0.274 35 R C -1.358 174.907 176.300 -0.058 0.000 1.029 35 R CA -1.252 54.867 56.100 0.031 0.000 0.880 35 R CB 1.867 32.207 30.300 0.067 0.000 1.264 35 R HN 0.528 nan 8.270 nan 0.000 0.465 36 R N 0.443 120.924 120.500 -0.031 0.000 2.598 36 R HA 0.667 5.007 4.340 0.000 0.000 0.279 36 R C -0.608 175.663 176.300 -0.048 0.000 0.984 36 R CA -0.774 55.306 56.100 -0.034 0.000 0.999 36 R CB 1.147 31.449 30.300 0.003 0.000 1.114 36 R HN 0.386 nan 8.270 nan 0.000 0.493 37 L N 1.189 122.401 121.223 -0.018 0.000 2.469 37 L HA 0.335 4.675 4.340 0.000 0.000 0.256 37 L C -1.074 175.875 176.870 0.131 0.000 1.006 37 L CA -1.102 53.752 54.840 0.023 0.000 0.832 37 L CB 1.443 43.502 42.059 0.000 0.000 1.421 37 L HN 0.615 nan 8.230 nan 0.000 0.410 38 Y N 2.736 123.007 120.300 -0.048 0.000 2.994 38 Y HA -0.293 4.257 4.550 0.000 0.000 0.168 38 Y C 0.518 176.398 175.900 -0.033 0.000 1.648 38 Y CA 0.574 58.643 58.100 -0.051 0.000 0.924 38 Y CB -1.462 36.953 38.460 -0.075 0.000 1.415 38 Y HN 0.850 nan 8.280 nan 0.000 0.391 39 N N 1.849 120.458 118.700 -0.151 0.000 2.714 39 N HA -0.230 4.510 4.740 0.000 0.000 0.252 39 N C -0.012 175.446 175.510 -0.087 0.000 1.014 39 N CA 1.167 54.123 53.050 -0.156 0.000 0.735 39 N CB -0.485 37.843 38.487 -0.266 0.000 0.924 39 N HN 0.696 nan 8.380 nan 0.000 0.540 40 D N -2.263 118.121 120.400 -0.027 0.000 3.028 40 D HA -0.235 4.405 4.640 0.000 0.000 0.211 40 D C 0.730 177.041 176.300 0.018 0.000 1.136 40 D CA 1.412 55.412 54.000 0.000 0.000 0.987 40 D CB -0.559 40.239 40.800 -0.004 0.000 1.128 40 D HN 0.660 nan 8.370 nan 0.000 0.406 41 K N -0.183 120.230 120.400 0.021 0.000 2.459 41 K HA 0.102 4.422 4.320 0.000 0.000 0.193 41 K C 0.467 177.131 176.600 0.106 0.000 1.030 41 K CA 0.471 56.794 56.287 0.059 0.000 1.026 41 K CB 0.956 33.486 32.500 0.051 0.000 0.809 41 K HN 0.030 nan 8.250 nan 0.000 0.504 42 V N 2.774 122.757 119.914 0.114 0.000 2.588 42 V HA 0.375 4.495 4.120 0.000 0.000 0.304 42 V C -0.261 175.862 176.094 0.049 0.000 1.042 42 V CA -1.135 61.231 62.300 0.109 0.000 0.877 42 V CB 1.694 33.613 31.823 0.161 0.000 0.996 42 V HN 0.099 nan 8.190 nan 0.000 0.425 43 I N 1.696 122.285 120.570 0.031 0.000 2.562 43 I HA 1.052 5.222 4.170 0.000 0.000 0.301 43 I C -0.150 175.929 176.117 -0.064 0.000 1.003 43 I CA -0.630 60.661 61.300 -0.015 0.000 1.127 43 I CB 2.049 40.057 38.000 0.014 0.000 1.304 43 I HN 0.688 nan 8.210 nan 0.000 0.446 44 A N 3.228 125.961 122.820 -0.144 0.000 2.587 44 A HA 0.949 5.269 4.320 0.000 0.000 0.293 44 A C -0.600 176.967 177.584 -0.029 0.000 1.087 44 A CA -0.365 51.553 52.037 -0.199 0.000 0.692 44 A CB 1.616 20.205 19.000 -0.685 0.000 1.291 44 A HN 1.163 nan 8.150 nan 0.000 0.407 45 G N -0.579 108.312 108.800 0.153 0.000 2.619 45 G HA2 0.866 4.826 3.960 0.000 0.000 0.296 45 G HA3 0.866 4.826 3.960 0.000 0.000 0.296 45 G C -1.192 173.988 174.900 0.468 0.000 1.334 45 G CA -0.423 44.831 45.100 0.258 0.000 0.934 45 G HN 1.754 nan 8.290 nan 0.000 0.476 46 F N -0.750 119.331 119.950 0.218 0.000 2.641 46 F HA 0.845 5.372 4.527 0.000 0.000 0.308 46 F C -0.382 175.475 175.800 0.095 0.000 1.105 46 F CA -1.969 56.134 58.000 0.171 0.000 0.964 46 F CB 1.487 40.580 39.000 0.155 0.000 1.294 46 F HN 0.771 nan 8.300 nan 0.000 0.442 47 A N 2.348 125.216 122.820 0.080 0.000 2.276 47 A HA 0.933 5.253 4.320 0.000 0.000 0.316 47 A C 0.412 178.073 177.584 0.127 0.000 1.229 47 A CA 0.030 52.065 52.037 -0.002 0.000 0.851 47 A CB 0.097 19.104 19.000 0.012 0.000 1.165 47 A HN 2.544 nan 8.150 nan 0.000 0.513 48 G N 0.938 109.795 108.800 0.096 0.000 2.352 48 G HA2 0.428 4.388 3.960 0.000 0.000 0.324 48 G HA3 0.428 4.388 3.960 0.000 0.000 0.324 48 G C 0.299 175.344 174.900 0.242 0.000 1.249 48 G CA -0.089 45.101 45.100 0.150 0.000 1.053 48 G HN 1.839 nan 8.290 nan 0.000 0.492 49 G N -0.287 108.614 108.800 0.168 0.000 2.313 49 G HA2 0.493 4.453 3.960 0.000 0.000 0.250 49 G HA3 0.493 4.453 3.960 0.000 0.000 0.250 49 G C 1.221 176.208 174.900 0.145 0.000 1.281 49 G CA 1.197 46.379 45.100 0.136 0.000 0.917 49 G HN 1.234 nan 8.290 nan 0.000 0.501 50 T N 3.099 117.769 114.554 0.194 0.000 2.684 50 T HA -0.202 4.148 4.350 0.000 0.000 0.267 50 T C 2.831 177.485 174.700 -0.076 0.000 1.036 50 T CA 1.839 63.996 62.100 0.095 0.000 1.148 50 T CB -0.204 68.770 68.868 0.178 0.000 0.863 50 T HN 0.678 nan 8.240 nan 0.000 0.436 51 A N 1.776 124.577 122.820 -0.032 0.000 1.972 51 A HA -0.138 4.182 4.320 0.000 0.000 0.219 51 A C 2.068 179.615 177.584 -0.062 0.000 1.169 51 A CA 1.651 53.660 52.037 -0.047 0.000 0.635 51 A CB -0.530 18.435 19.000 -0.057 0.000 0.810 51 A HN 0.356 nan 8.150 nan 0.000 0.446 52 D N 0.102 120.435 120.400 -0.111 0.000 2.123 52 D HA 0.012 4.652 4.640 0.000 0.000 0.200 52 D C 2.264 178.352 176.300 -0.352 0.000 0.976 52 D CA 1.482 55.375 54.000 -0.178 0.000 0.831 52 D CB -0.490 40.237 40.800 -0.122 0.000 0.974 52 D HN 0.400 nan 8.370 nan 0.000 0.469 53 A N 0.460 122.987 122.820 -0.487 0.000 1.902 53 A HA -0.164 4.156 4.320 0.000 0.000 0.217 53 A C 2.110 179.214 177.584 -0.799 0.000 1.181 53 A CA 0.971 52.431 52.037 -0.961 0.000 0.623 53 A CB -1.046 16.977 19.000 -1.629 0.000 0.818 53 A HN 0.240 nan 8.150 nan 0.000 0.443 54 F N 1.527 121.176 119.950 -0.501 0.000 2.126 54 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 54 F C 2.474 178.158 175.800 -0.193 0.000 1.096 54 F CA 2.342 60.205 58.000 -0.228 0.000 1.255 54 F CB -0.646 38.269 39.000 -0.141 0.000 0.997 54 F HN 0.223 nan 8.300 nan 0.000 0.479 55 T N 1.530 116.076 114.554 -0.013 0.000 2.674 55 T HA -0.202 4.148 4.350 0.000 0.000 0.265 55 T C 2.149 176.697 174.700 -0.252 0.000 1.039 55 T CA 1.903 63.957 62.100 -0.076 0.000 1.150 55 T CB -0.671 68.139 68.868 -0.096 0.000 0.864 55 T HN 0.238 nan 8.240 nan 0.000 0.427 56 L N -0.220 120.741 121.223 -0.437 0.000 2.012 56 L HA -0.085 4.255 4.340 0.000 0.000 0.210 56 L C 2.455 179.154 176.870 -0.284 0.000 1.073 56 L CA 1.340 55.867 54.840 -0.522 0.000 0.748 56 L CB -0.632 40.904 42.059 -0.871 0.000 0.891 56 L HN 0.184 nan 8.230 nan 0.000 0.431 57 F N 0.125 119.916 119.950 -0.265 0.000 2.171 57 F HA -0.174 4.353 4.527 0.000 0.000 0.300 57 F C 2.643 178.356 175.800 -0.144 0.000 1.090 57 F CA 0.826 58.726 58.000 -0.167 0.000 1.293 57 F CB -0.776 38.085 39.000 -0.231 0.000 1.013 57 F HN 0.116 nan 8.300 nan 0.000 0.486 58 E N -0.011 120.114 120.200 -0.125 0.000 2.038 58 E HA -0.241 4.109 4.350 0.000 0.000 0.195 58 E C 2.295 178.869 176.600 -0.042 0.000 1.000 58 E CA 1.339 57.642 56.400 -0.160 0.000 0.803 58 E CB -0.636 28.925 29.700 -0.232 0.000 0.750 58 E HN 0.247 nan 8.360 nan 0.000 0.448 59 L N 0.686 121.888 121.223 -0.036 0.000 2.083 59 L HA -0.159 4.181 4.340 0.000 0.000 0.209 59 L C 2.154 179.054 176.870 0.050 0.000 1.083 59 L CA 1.426 56.261 54.840 -0.008 0.000 0.752 59 L CB -0.739 41.297 42.059 -0.038 0.000 0.899 59 L HN 0.059 nan 8.230 nan 0.000 0.433 60 F N 0.814 120.725 119.950 -0.065 0.000 2.095 60 F HA -0.229 4.298 4.527 0.000 0.000 0.298 60 F C 2.355 178.106 175.800 -0.081 0.000 1.104 60 F CA 2.076 60.048 58.000 -0.047 0.000 1.232 60 F CB -0.399 38.620 39.000 0.032 0.000 0.987 60 F HN 0.254 nan 8.300 nan 0.000 0.475 61 E N -0.366 119.786 120.200 -0.079 0.000 2.058 61 E HA -0.301 4.049 4.350 0.000 0.000 0.194 61 E C 2.301 178.795 176.600 -0.177 0.000 0.997 61 E CA 1.438 57.738 56.400 -0.168 0.000 0.801 61 E CB -0.231 29.467 29.700 -0.002 0.000 0.746 61 E HN 0.181 nan 8.360 nan 0.000 0.450 62 R N 1.170 121.620 120.500 -0.084 0.000 2.112 62 R HA -0.177 4.163 4.340 0.000 0.000 0.242 62 R C 1.979 178.229 176.300 -0.082 0.000 1.137 62 R CA 1.662 57.732 56.100 -0.051 0.000 0.944 62 R CB 0.005 30.292 30.300 -0.021 0.000 0.857 62 R HN -0.054 nan 8.270 nan 0.000 0.435 63 K N 0.293 120.613 120.400 -0.134 0.000 2.209 63 K HA -0.108 4.212 4.320 0.000 0.000 0.204 63 K C 2.084 178.548 176.600 -0.226 0.000 1.048 63 K CA 1.084 57.283 56.287 -0.147 0.000 0.940 63 K CB -0.290 32.091 32.500 -0.199 0.000 0.729 63 K HN 0.313 nan 8.250 nan 0.000 0.451 64 L N 0.962 121.914 121.223 -0.452 0.000 2.027 64 L HA -0.167 4.173 4.340 0.000 0.000 0.206 64 L C 2.192 178.860 176.870 -0.337 0.000 1.074 64 L CA 1.346 55.809 54.840 -0.628 0.000 0.745 64 L CB -0.346 40.933 42.059 -1.300 0.000 0.898 64 L HN 0.226 nan 8.230 nan 0.000 0.433 65 E N -0.383 119.731 120.200 -0.142 0.000 2.204 65 E HA -0.242 4.108 4.350 0.000 0.000 0.194 65 E C 2.084 178.709 176.600 0.041 0.000 0.989 65 E CA 0.915 57.360 56.400 0.075 0.000 0.824 65 E CB -0.155 29.621 29.700 0.127 0.000 0.756 65 E HN 0.453 nan 8.360 nan 0.000 0.477 66 M N 0.411 120.037 119.600 0.044 0.000 2.630 66 M HA -0.089 4.391 4.480 0.000 0.000 0.254 66 M C 0.175 176.503 176.300 0.048 0.000 1.092 66 M CA 1.267 56.617 55.300 0.083 0.000 1.087 66 M CB 0.219 32.924 32.600 0.175 0.000 1.453 66 M HN 0.064 nan 8.290 nan 0.000 0.509 67 H N -1.003 118.022 119.070 -0.076 0.000 3.038 67 H HA 0.249 4.805 4.556 0.000 0.000 0.238 67 H C -0.435 174.881 175.328 -0.021 0.000 1.246 67 H CA -0.385 55.630 56.048 -0.056 0.000 0.966 67 H CB 0.289 30.010 29.762 -0.069 0.000 2.394 67 H HN 0.184 nan 8.280 nan 0.000 0.633 68 Q N 0.517 120.360 119.800 0.072 0.000 2.457 68 Q HA -0.212 4.128 4.340 0.000 0.000 0.283 68 Q C 1.053 177.113 176.000 0.100 0.000 1.234 68 Q CA 1.127 56.984 55.803 0.090 0.000 0.877 68 Q CB -1.612 27.169 28.738 0.072 0.000 1.250 68 Q HN 1.004 nan 8.270 nan 0.000 0.481 69 G N 0.237 109.036 108.800 -0.002 0.000 2.168 69 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 69 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 69 G C -0.104 174.760 174.900 -0.059 0.000 0.997 69 G CA 0.535 45.561 45.100 -0.124 0.000 0.708 69 G HN 0.661 nan 8.290 nan 0.000 0.520 70 H N 1.560 120.588 119.070 -0.070 0.000 3.160 70 H HA 0.262 4.818 4.556 0.000 0.000 0.257 70 H C 1.749 177.031 175.328 -0.078 0.000 1.140 70 H CA -0.197 55.829 56.048 -0.037 0.000 1.492 70 H CB 0.111 29.882 29.762 0.016 0.000 1.529 70 H HN 0.102 nan 8.280 nan 0.000 0.490 71 L N 5.038 126.213 121.223 -0.080 0.000 1.981 71 L HA -0.327 4.013 4.340 0.000 0.000 0.237 71 L C 2.470 179.428 176.870 0.147 0.000 1.095 71 L CA 1.696 56.551 54.840 0.025 0.000 0.820 71 L CB -1.123 40.944 42.059 0.014 0.000 0.914 71 L HN 0.442 nan 8.230 nan 0.000 0.442 72 V N -0.011 119.998 119.914 0.159 0.000 2.223 72 V HA -0.376 3.744 4.120 0.000 0.000 0.253 72 V C 2.637 178.834 176.094 0.172 0.000 1.061 72 V CA 2.313 64.727 62.300 0.190 0.000 1.035 72 V CB -0.806 31.141 31.823 0.206 0.000 0.653 72 V HN 0.472 nan 8.190 nan 0.000 0.454 73 K N 0.055 120.594 120.400 0.232 0.000 2.089 73 K HA -0.211 4.109 4.320 0.000 0.000 0.210 73 K C 2.145 178.615 176.600 -0.216 0.000 1.048 73 K CA 2.078 58.348 56.287 -0.028 0.000 0.926 73 K CB -0.741 31.638 32.500 -0.200 0.000 0.714 73 K HN 0.547 nan 8.250 nan 0.000 0.448 74 A N 0.094 122.780 122.820 -0.223 0.000 2.016 74 A HA 0.058 4.378 4.320 0.000 0.000 0.217 74 A C 2.222 179.740 177.584 -0.110 0.000 1.162 74 A CA 1.566 53.339 52.037 -0.439 0.000 0.662 74 A CB -0.290 18.464 19.000 -0.410 0.000 0.812 74 A HN 0.337 nan 8.150 nan 0.000 0.450 75 A N -0.540 122.359 122.820 0.132 0.000 1.970 75 A HA 0.137 4.457 4.320 0.000 0.000 0.216 75 A C 2.108 179.785 177.584 0.155 0.000 1.170 75 A CA 1.390 53.627 52.037 0.334 0.000 0.645 75 A CB -0.613 18.576 19.000 0.315 0.000 0.816 75 A HN 0.307 nan 8.150 nan 0.000 0.447 76 V N 0.488 120.443 119.914 0.068 0.000 2.358 76 V HA -0.203 3.917 4.120 0.000 0.000 0.246 76 V C 2.489 178.607 176.094 0.040 0.000 1.047 76 V CA 1.973 64.300 62.300 0.045 0.000 1.035 76 V CB -0.730 31.107 31.823 0.022 0.000 0.658 76 V HN 0.499 nan 8.190 nan 0.000 0.452 77 E N 0.093 120.290 120.200 -0.006 0.000 2.070 77 E HA -0.262 4.088 4.350 0.000 0.000 0.197 77 E C 2.169 178.808 176.600 0.065 0.000 1.004 77 E CA 1.365 57.767 56.400 0.003 0.000 0.805 77 E CB -0.562 29.092 29.700 -0.078 0.000 0.744 77 E HN 0.463 nan 8.360 nan 0.000 0.451 78 L N 1.000 122.286 121.223 0.106 0.000 2.079 78 L HA -0.123 4.217 4.340 0.000 0.000 0.210 78 L C 2.214 179.221 176.870 0.230 0.000 1.081 78 L CA 2.022 56.964 54.840 0.170 0.000 0.752 78 L CB -0.675 41.532 42.059 0.247 0.000 0.896 78 L HN 0.064 nan 8.230 nan 0.000 0.433 79 A N -1.011 121.921 122.820 0.187 0.000 1.972 79 A HA -0.206 4.114 4.320 0.000 0.000 0.219 79 A C 2.259 179.917 177.584 0.124 0.000 1.169 79 A CA 1.763 53.893 52.037 0.155 0.000 0.635 79 A CB -0.395 18.644 19.000 0.065 0.000 0.810 79 A HN 0.521 nan 8.150 nan 0.000 0.446 80 K N -0.127 120.335 120.400 0.104 0.000 1.968 80 K HA -0.105 4.215 4.320 0.000 0.000 0.215 80 K C 1.633 178.300 176.600 0.111 0.000 1.040 80 K CA 1.317 57.651 56.287 0.080 0.000 0.959 80 K CB -0.391 32.144 32.500 0.059 0.000 0.740 80 K HN 0.336 nan 8.250 nan 0.000 0.443 81 D N 0.147 120.614 120.400 0.111 0.000 2.170 81 D HA -0.250 4.390 4.640 0.000 0.000 0.193 81 D C 1.658 178.066 176.300 0.181 0.000 1.004 81 D CA 1.022 55.087 54.000 0.110 0.000 0.860 81 D CB -0.217 40.628 40.800 0.076 0.000 0.931 81 D HN 0.353 nan 8.370 nan 0.000 0.448 82 W N 2.739 124.034 121.300 -0.008 0.000 2.318 82 W HA -0.208 4.452 4.660 0.000 0.000 0.313 82 W C 2.531 179.040 176.519 -0.016 0.000 1.221 82 W CA 1.894 59.229 57.345 -0.017 0.000 1.266 82 W CB -0.424 29.020 29.460 -0.026 0.000 1.150 82 W HN 0.089 nan 8.180 nan 0.000 0.496 83 R N -1.033 119.569 120.500 0.170 0.000 2.093 83 R HA -0.056 4.284 4.340 0.000 0.000 0.224 83 R C 2.299 178.636 176.300 0.062 0.000 1.101 83 R CA 1.872 57.994 56.100 0.037 0.000 0.979 83 R CB -1.342 28.933 30.300 -0.042 0.000 0.877 83 R HN 0.039 nan 8.270 nan 0.000 0.441 84 T N 0.828 115.425 114.554 0.072 0.000 2.643 84 T HA -0.147 4.203 4.350 0.000 0.000 0.256 84 T C 0.656 175.391 174.700 0.059 0.000 1.061 84 T CA 0.976 63.108 62.100 0.053 0.000 1.163 84 T CB -0.729 68.166 68.868 0.046 0.000 0.865 84 T HN 0.336 nan 8.240 nan 0.000 0.407 85 D N 0.577 121.019 120.400 0.069 0.000 2.571 85 D HA -0.050 4.590 4.640 0.000 0.000 0.231 85 D C 1.411 177.744 176.300 0.056 0.000 1.133 85 D CA 0.209 54.242 54.000 0.055 0.000 0.862 85 D CB 0.609 41.439 40.800 0.050 0.000 1.179 85 D HN 0.340 nan 8.370 nan 0.000 0.474 86 R N 3.015 123.538 120.500 0.037 0.000 2.097 86 R HA -0.184 4.156 4.340 0.000 0.000 0.236 86 R C 2.329 178.650 176.300 0.034 0.000 1.135 86 R CA 1.609 57.728 56.100 0.032 0.000 0.934 86 R CB -0.130 30.183 30.300 0.021 0.000 0.846 86 R HN 0.607 nan 8.270 nan 0.000 0.431 87 M N 0.234 119.848 119.600 0.024 0.000 2.062 87 M HA -0.154 4.326 4.480 0.000 0.000 0.259 87 M C 2.342 178.653 176.300 0.018 0.000 1.076 87 M CA 1.525 56.833 55.300 0.014 0.000 1.122 87 M CB -0.528 32.072 32.600 -0.001 0.000 1.312 87 M HN 0.051 nan 8.290 nan 0.000 0.412 88 L N 0.130 121.358 121.223 0.008 0.000 2.051 88 L HA -0.225 4.115 4.340 0.000 0.000 0.214 88 L C 2.450 179.402 176.870 0.136 0.000 1.076 88 L CA 1.813 56.643 54.840 -0.017 0.000 0.758 88 L CB -1.146 40.888 42.059 -0.043 0.000 0.890 88 L HN 0.307 nan 8.230 nan 0.000 0.433 89 R N -0.085 120.522 120.500 0.179 0.000 2.211 89 R HA -0.210 4.130 4.340 0.000 0.000 0.240 89 R C 2.072 178.471 176.300 0.165 0.000 1.144 89 R CA 1.402 57.625 56.100 0.205 0.000 0.992 89 R CB -0.022 30.343 30.300 0.110 0.000 0.869 89 R HN 0.400 nan 8.270 nan 0.000 0.462 90 K N -0.086 120.383 120.400 0.115 0.000 2.186 90 K HA 0.058 4.378 4.320 0.000 0.000 0.202 90 K C 0.411 177.072 176.600 0.102 0.000 1.052 90 K CA 0.150 56.486 56.287 0.082 0.000 0.965 90 K CB 0.030 32.556 32.500 0.043 0.000 0.746 90 K HN 0.132 nan 8.250 nan 0.000 0.457 91 L N 2.973 124.260 121.223 0.107 0.000 2.601 91 L HA -0.066 4.274 4.340 0.000 0.000 0.277 91 L C 0.190 177.192 176.870 0.220 0.000 1.219 91 L CA 0.467 55.359 54.840 0.086 0.000 0.915 91 L CB 0.031 42.041 42.059 -0.082 0.000 1.160 91 L HN 0.129 nan 8.230 nan 0.000 0.494 92 E N 4.048 124.333 120.200 0.141 0.000 2.073 92 E HA 0.663 5.013 4.350 0.000 0.000 0.269 92 E C -0.529 176.175 176.600 0.174 0.000 0.917 92 E CA -0.230 56.266 56.400 0.159 0.000 0.757 92 E CB 1.916 31.665 29.700 0.083 0.000 1.111 92 E HN 0.678 nan 8.360 nan 0.000 0.410 93 A N 3.326 126.325 122.820 0.298 0.000 2.586 93 A HA 0.664 4.984 4.320 0.000 0.000 0.291 93 A C -1.661 176.135 177.584 0.354 0.000 1.062 93 A CA -0.679 51.519 52.037 0.268 0.000 0.666 93 A CB 1.171 20.249 19.000 0.129 0.000 1.281 93 A HN 0.441 nan 8.150 nan 0.000 0.421 94 L N 0.829 122.206 121.223 0.256 0.000 2.385 94 L HA 0.576 4.916 4.340 0.000 0.000 0.273 94 L C -1.525 175.482 176.870 0.229 0.000 0.990 94 L CA -0.812 54.151 54.840 0.205 0.000 0.821 94 L CB 1.808 43.925 42.059 0.096 0.000 1.279 94 L HN 0.601 nan 8.230 nan 0.000 0.412 95 L N 3.070 124.429 121.223 0.227 0.000 2.329 95 L HA 0.751 5.091 4.340 0.000 0.000 0.279 95 L C 0.017 176.977 176.870 0.149 0.000 1.014 95 L CA -0.361 54.611 54.840 0.220 0.000 0.814 95 L CB 1.776 43.942 42.059 0.178 0.000 1.257 95 L HN 0.615 nan 8.230 nan 0.000 0.424 96 A N 3.082 126.003 122.820 0.170 0.000 2.310 96 A HA 0.771 5.091 4.320 0.000 0.000 0.304 96 A C -1.257 176.358 177.584 0.051 0.000 1.231 96 A CA -0.584 51.504 52.037 0.085 0.000 0.799 96 A CB 1.425 20.471 19.000 0.077 0.000 1.162 96 A HN 0.468 nan 8.150 nan 0.000 0.486 97 V N 2.045 121.959 119.914 -0.001 0.000 2.709 97 V HA 0.885 5.005 4.120 0.000 0.000 0.308 97 V C -0.259 175.849 176.094 0.023 0.000 1.062 97 V CA 0.234 62.517 62.300 -0.028 0.000 0.901 97 V CB 1.809 33.534 31.823 -0.163 0.000 1.003 97 V HN 1.653 nan 8.190 nan 0.000 0.425 98 A N 4.697 127.542 122.820 0.041 0.000 2.515 98 A HA 0.976 5.296 4.320 0.000 0.000 0.296 98 A C -1.284 176.341 177.584 0.068 0.000 1.094 98 A CA -0.267 51.803 52.037 0.055 0.000 0.718 98 A CB 2.022 21.053 19.000 0.053 0.000 1.307 98 A HN 0.980 nan 8.150 nan 0.000 0.408 99 D N -0.900 119.532 120.400 0.053 0.000 2.895 99 D HA 0.163 4.803 4.640 0.000 0.000 0.320 99 D C 0.357 176.652 176.300 -0.007 0.000 1.249 99 D CA 0.177 54.202 54.000 0.042 0.000 0.997 99 D CB -0.079 40.737 40.800 0.027 0.000 1.430 99 D HN 0.549 nan 8.370 nan 0.000 0.558 100 E N -0.896 119.252 120.200 -0.087 0.000 2.418 100 E HA -0.030 4.320 4.350 0.000 0.000 0.197 100 E C 0.803 177.108 176.600 -0.492 0.000 1.026 100 E CA 0.926 57.085 56.400 -0.402 0.000 0.862 100 E CB -0.370 29.052 29.700 -0.462 0.000 0.799 100 E HN 0.370 nan 8.360 nan 0.000 0.518 101 T N 0.112 114.514 114.554 -0.255 0.000 3.031 101 T HA 0.361 4.711 4.350 0.000 0.000 0.254 101 T C 0.504 175.120 174.700 -0.139 0.000 1.060 101 T CA 0.688 62.659 62.100 -0.215 0.000 1.135 101 T CB 0.430 69.181 68.868 -0.196 0.000 0.896 101 T HN 0.408 nan 8.240 nan 0.000 0.472 102 A N 0.156 122.924 122.820 -0.086 0.000 2.549 102 A HA 0.616 4.936 4.320 0.000 0.000 0.291 102 A C -1.216 176.369 177.584 0.002 0.000 1.034 102 A CA -0.866 51.151 52.037 -0.033 0.000 0.655 102 A CB 0.560 19.541 19.000 -0.031 0.000 1.299 102 A HN 0.092 nan 8.150 nan 0.000 0.427 103 S N -0.572 115.138 115.700 0.017 0.000 2.621 103 S HA 0.890 5.360 4.470 0.000 0.000 0.302 103 S C -0.821 173.792 174.600 0.021 0.000 1.093 103 S CA -0.310 57.906 58.200 0.026 0.000 1.017 103 S CB 1.318 64.536 63.200 0.031 0.000 1.077 103 S HN 1.899 nan 8.310 nan 0.000 0.517 104 L N -1.050 120.186 121.223 0.021 0.000 2.731 104 L HA 0.600 4.940 4.340 0.000 0.000 0.256 104 L C -1.364 175.513 176.870 0.011 0.000 0.947 104 L CA -0.934 53.916 54.840 0.016 0.000 0.914 104 L CB 0.385 42.458 42.059 0.023 0.000 1.470 104 L HN 0.411 nan 8.230 nan 0.000 0.421 105 I N 2.142 122.717 120.570 0.008 0.000 2.764 105 I HA 0.515 4.685 4.170 0.000 0.000 0.294 105 I C -0.041 176.081 176.117 0.009 0.000 1.045 105 I CA -0.321 60.985 61.300 0.010 0.000 1.340 105 I CB 1.136 39.134 38.000 -0.003 0.000 1.436 105 I HN 0.597 nan 8.210 nan 0.000 0.567 106 I N 2.777 123.365 120.570 0.030 0.000 2.571 106 I HA 0.170 4.340 4.170 0.000 0.000 0.286 106 I C -0.070 176.055 176.117 0.015 0.000 1.134 106 I CA -0.295 61.035 61.300 0.050 0.000 1.052 106 I CB 2.214 40.284 38.000 0.117 0.000 1.237 106 I HN 0.677 nan 8.210 nan 0.000 0.435 107 T N 1.179 115.604 114.554 -0.214 0.000 2.942 107 T HA 0.465 4.815 4.350 0.000 0.000 0.289 107 T C 1.161 175.165 174.700 -1.161 0.000 1.044 107 T CA -0.186 61.594 62.100 -0.533 0.000 1.023 107 T CB 1.910 70.585 68.868 -0.321 0.000 1.123 107 T HN 0.636 nan 8.240 nan 0.000 0.512 108 G N 0.387 108.251 108.800 -1.561 0.000 2.625 108 G HA2 -0.069 3.891 3.960 0.000 0.000 0.214 108 G HA3 -0.069 3.891 3.960 0.000 0.000 0.214 108 G C 0.913 175.328 174.900 -0.808 0.000 1.132 108 G CA 0.014 44.023 45.100 -1.819 0.000 0.782 108 G HN 0.871 nan 8.290 nan 0.000 0.538 109 N N 0.515 118.901 118.700 -0.522 0.000 2.362 109 N HA 0.248 4.988 4.740 0.000 0.000 0.211 109 N C 1.158 176.534 175.510 -0.223 0.000 1.170 109 N CA 0.037 52.914 53.050 -0.289 0.000 0.828 109 N CB 0.254 38.617 38.487 -0.208 0.000 1.034 109 N HN 0.243 nan 8.380 nan 0.000 0.475 110 G N 1.894 110.539 108.800 -0.259 0.000 2.372 110 G HA2 -0.247 3.713 3.960 0.000 0.000 0.297 110 G HA3 -0.247 3.713 3.960 0.000 0.000 0.297 110 G C -0.865 173.973 174.900 -0.103 0.000 1.005 110 G CA 0.183 45.206 45.100 -0.129 0.000 1.173 110 G HN 0.365 nan 8.290 nan 0.000 0.511 111 D N -0.885 119.439 120.400 -0.127 0.000 2.787 111 D HA 0.583 5.223 4.640 0.000 0.000 0.246 111 D C -0.346 175.917 176.300 -0.062 0.000 1.150 111 D CA -0.435 53.513 54.000 -0.087 0.000 0.864 111 D CB 2.083 42.821 40.800 -0.105 0.000 1.481 111 D HN 0.185 nan 8.370 nan 0.000 0.509 112 V N 3.943 123.840 119.914 -0.028 0.000 2.327 112 V HA 0.289 4.409 4.120 0.000 0.000 0.272 112 V C -0.094 175.998 176.094 -0.004 0.000 1.019 112 V CA -0.723 61.574 62.300 -0.005 0.000 0.814 112 V CB 1.272 33.107 31.823 0.020 0.000 1.040 112 V HN 0.385 nan 8.190 nan 0.000 0.440 113 V N 3.782 123.689 119.914 -0.011 0.000 2.567 113 V HA 0.463 4.583 4.120 0.000 0.000 0.289 113 V C 0.095 176.189 176.094 0.000 0.000 1.049 113 V CA -0.398 61.897 62.300 -0.009 0.000 0.969 113 V CB 1.737 33.549 31.823 -0.018 0.000 0.995 113 V HN 0.895 nan 8.190 nan 0.000 0.471 114 Q N 5.196 124.998 119.800 0.002 0.000 2.771 114 Q HA 0.351 4.691 4.340 0.000 0.000 0.247 114 Q C -2.383 173.619 176.000 0.004 0.000 0.986 114 Q CA -1.563 54.244 55.803 0.006 0.000 0.713 114 Q CB 1.612 30.357 28.738 0.011 0.000 1.241 114 Q HN 0.675 nan 8.270 nan 0.000 0.488 115 P HA -0.108 nan 4.420 nan 0.000 0.272 115 P C 0.299 177.601 177.300 0.003 0.000 1.225 115 P CA 0.207 63.306 63.100 -0.000 0.000 0.800 115 P CB 0.953 32.652 31.700 -0.003 0.000 0.894 116 E N 0.333 120.535 120.200 0.002 0.000 2.197 116 E HA -0.207 4.143 4.350 0.000 0.000 0.205 116 E C 0.766 177.372 176.600 0.009 0.000 1.029 116 E CA 1.701 58.104 56.400 0.005 0.000 0.828 116 E CB -0.184 29.518 29.700 0.004 0.000 0.737 116 E HN 0.441 nan 8.360 nan 0.000 0.464 117 N N -0.435 118.272 118.700 0.012 0.000 2.466 117 N HA 0.030 4.770 4.740 0.000 0.000 0.272 117 N C -0.962 174.562 175.510 0.023 0.000 1.455 117 N CA 0.212 53.272 53.050 0.018 0.000 0.875 117 N CB 1.275 39.773 38.487 0.018 0.000 1.372 117 N HN -0.050 nan 8.380 nan 0.000 0.492 118 D N 0.356 120.767 120.400 0.019 0.000 3.077 118 D HA -0.165 4.475 4.640 0.000 0.000 0.212 118 D C -0.161 176.152 176.300 0.021 0.000 1.125 118 D CA 0.489 54.502 54.000 0.023 0.000 0.970 118 D CB -1.097 39.724 40.800 0.035 0.000 1.110 118 D HN 0.266 nan 8.370 nan 0.000 0.419 119 L N 1.309 122.541 121.223 0.015 0.000 2.369 119 L HA 0.385 4.725 4.340 0.000 0.000 0.279 119 L C -0.079 176.792 176.870 0.003 0.000 1.108 119 L CA 0.275 55.120 54.840 0.009 0.000 0.852 119 L CB 0.239 42.302 42.059 0.006 0.000 1.169 119 L HN 0.050 nan 8.230 nan 0.000 0.452 120 I N 5.125 125.695 120.570 0.001 0.000 2.509 120 I HA 0.703 4.873 4.170 0.000 0.000 0.293 120 I C -0.350 175.760 176.117 -0.013 0.000 1.020 120 I CA -0.746 60.552 61.300 -0.004 0.000 1.088 120 I CB 1.901 39.904 38.000 0.005 0.000 1.267 120 I HN 0.725 nan 8.210 nan 0.000 0.430 121 A N 7.988 130.795 122.820 -0.022 0.000 2.547 121 A HA 0.700 5.020 4.320 0.000 0.000 0.279 121 A C -0.811 176.746 177.584 -0.045 0.000 1.088 121 A CA -0.413 51.603 52.037 -0.036 0.000 0.796 121 A CB 0.738 19.711 19.000 -0.045 0.000 1.308 121 A HN 0.717 nan 8.150 nan 0.000 0.415 122 I N -0.481 120.067 120.570 -0.036 0.000 3.067 122 I HA 1.003 5.173 4.170 0.000 0.000 0.312 122 I C 0.385 176.478 176.117 -0.040 0.000 1.073 122 I CA -0.529 60.749 61.300 -0.036 0.000 1.016 122 I CB 2.238 40.232 38.000 -0.010 0.000 1.227 122 I HN 1.737 nan 8.210 nan 0.000 0.456 123 G N 2.111 110.887 108.800 -0.040 0.000 2.662 123 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 123 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 123 G C 0.327 175.202 174.900 -0.041 0.000 1.271 123 G CA -0.065 45.014 45.100 -0.035 0.000 0.816 123 G HN 1.486 nan 8.290 nan 0.000 0.608 124 S N -0.612 115.082 115.700 -0.010 0.000 2.392 124 S HA -0.035 4.435 4.470 0.000 0.000 0.232 124 S C 2.341 176.958 174.600 0.029 0.000 1.041 124 S CA 2.232 60.450 58.200 0.031 0.000 1.026 124 S CB -0.318 62.953 63.200 0.118 0.000 0.845 124 S HN 2.246 nan 8.310 nan 0.000 0.465 125 G N 0.310 109.145 108.800 0.058 0.000 3.042 125 G HA2 0.427 4.387 3.960 0.000 0.000 0.212 125 G HA3 0.427 4.387 3.960 0.000 0.000 0.212 125 G C 1.156 175.964 174.900 -0.153 0.000 1.166 125 G CA 0.234 45.390 45.100 0.093 0.000 0.767 125 G HN 0.621 nan 8.290 nan 0.000 0.546 126 G N 2.184 110.882 108.800 -0.171 0.000 2.681 126 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 126 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 126 G C 0.055 174.821 174.900 -0.224 0.000 1.210 126 G CA 1.426 46.429 45.100 -0.161 0.000 0.783 126 G HN 0.402 nan 8.290 nan 0.000 0.609 127 P HA -0.137 nan 4.420 nan 0.000 0.214 127 P C 1.386 178.549 177.300 -0.227 0.000 1.163 127 P CA 1.490 64.397 63.100 -0.323 0.000 0.883 127 P CB -0.232 31.228 31.700 -0.399 0.000 0.788 128 Y N 0.154 120.460 120.300 0.010 0.000 2.151 128 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 128 Y C 2.592 178.496 175.900 0.007 0.000 1.166 128 Y CA 0.718 58.824 58.100 0.010 0.000 1.163 128 Y CB -2.137 36.331 38.460 0.014 0.000 0.974 128 Y HN -0.075 nan 8.280 nan 0.000 0.511 129 A N 0.013 122.883 122.820 0.083 0.000 1.877 129 A HA -0.277 4.043 4.320 0.000 0.000 0.216 129 A C 2.317 179.913 177.584 0.020 0.000 1.186 129 A CA 1.768 53.832 52.037 0.046 0.000 0.620 129 A CB -0.951 18.054 19.000 0.008 0.000 0.822 129 A HN 0.548 nan 8.150 nan 0.000 0.443 130 Q N -0.407 119.387 119.800 -0.011 0.000 2.077 130 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 130 Q C 2.216 178.223 176.000 0.010 0.000 0.989 130 Q CA 1.969 57.765 55.803 -0.011 0.000 0.853 130 Q CB -0.410 28.308 28.738 -0.033 0.000 0.907 130 Q HN 0.597 nan 8.270 nan 0.000 0.418 131 A N 0.888 123.724 122.820 0.027 0.000 1.859 131 A HA -0.241 4.079 4.320 0.000 0.000 0.217 131 A C 2.323 179.931 177.584 0.041 0.000 1.198 131 A CA 2.329 54.392 52.037 0.043 0.000 0.629 131 A CB -1.327 17.719 19.000 0.078 0.000 0.830 131 A HN 0.614 nan 8.150 nan 0.000 0.446 132 A N -0.530 122.320 122.820 0.051 0.000 1.902 132 A HA 0.185 4.505 4.320 0.000 0.000 0.217 132 A C 2.531 180.131 177.584 0.027 0.000 1.181 132 A CA 2.185 54.247 52.037 0.041 0.000 0.623 132 A CB -1.094 17.936 19.000 0.050 0.000 0.818 132 A HN 1.201 nan 8.150 nan 0.000 0.443 133 A N -0.285 122.548 122.820 0.022 0.000 1.940 133 A HA -0.184 4.136 4.320 0.000 0.000 0.219 133 A C 2.185 179.776 177.584 0.012 0.000 1.176 133 A CA 2.185 54.229 52.037 0.012 0.000 0.631 133 A CB -0.430 18.573 19.000 0.005 0.000 0.814 133 A HN 0.492 nan 8.150 nan 0.000 0.446 134 R N -0.091 120.417 120.500 0.014 0.000 2.062 134 R HA 0.009 4.349 4.340 0.000 0.000 0.231 134 R C 2.284 178.592 176.300 0.014 0.000 1.136 134 R CA 1.883 57.990 56.100 0.012 0.000 0.948 134 R CB -0.855 29.452 30.300 0.012 0.000 0.845 134 R HN 0.375 nan 8.270 nan 0.000 0.430 135 A N 0.316 123.146 122.820 0.017 0.000 1.917 135 A HA -0.158 4.162 4.320 0.000 0.000 0.219 135 A C 2.002 179.594 177.584 0.014 0.000 1.182 135 A CA 1.526 53.572 52.037 0.016 0.000 0.633 135 A CB -0.640 18.372 19.000 0.019 0.000 0.819 135 A HN 0.305 nan 8.150 nan 0.000 0.448 136 L N -1.156 120.075 121.223 0.014 0.000 2.044 136 L HA 0.007 4.347 4.340 0.000 0.000 0.205 136 L C 2.326 179.201 176.870 0.009 0.000 1.075 136 L CA 1.593 56.440 54.840 0.011 0.000 0.747 136 L CB -0.821 41.244 42.059 0.010 0.000 0.903 136 L HN 0.470 nan 8.230 nan 0.000 0.435 137 L N -0.866 120.363 121.223 0.010 0.000 2.549 137 L HA -0.157 4.183 4.340 0.000 0.000 0.230 137 L C 1.246 178.123 176.870 0.011 0.000 1.162 137 L CA 1.150 55.996 54.840 0.011 0.000 0.834 137 L CB -0.087 41.979 42.059 0.012 0.000 0.947 137 L HN 0.351 nan 8.230 nan 0.000 0.452 138 E N -1.257 118.949 120.200 0.010 0.000 2.714 138 E HA 0.176 4.526 4.350 0.000 0.000 0.219 138 E C -0.094 176.511 176.600 0.009 0.000 0.979 138 E CA -0.087 56.319 56.400 0.010 0.000 1.092 138 E CB 0.462 30.168 29.700 0.010 0.000 1.049 138 E HN 0.415 nan 8.360 nan 0.000 0.487 139 N N 0.574 119.279 118.700 0.009 0.000 2.073 139 N HA 0.015 4.755 4.740 0.000 0.000 0.227 139 N C -0.607 174.907 175.510 0.007 0.000 1.367 139 N CA 0.323 53.378 53.050 0.008 0.000 0.775 139 N CB 1.703 40.195 38.487 0.008 0.000 1.234 139 N HN 0.106 nan 8.380 nan 0.000 0.512 140 T N -2.360 112.198 114.554 0.006 0.000 2.889 140 T HA 0.318 4.668 4.350 0.000 0.000 0.315 140 T C -0.249 174.454 174.700 0.004 0.000 1.291 140 T CA -0.504 61.598 62.100 0.005 0.000 1.028 140 T CB 2.327 71.197 68.868 0.004 0.000 1.235 140 T HN -0.265 nan 8.240 nan 0.000 0.491 141 E N 1.358 121.559 120.200 0.003 0.000 2.437 141 E HA 0.255 4.605 4.350 0.000 0.000 0.189 141 E C 0.712 177.312 176.600 -0.000 0.000 1.054 141 E CA -0.183 56.219 56.400 0.003 0.000 0.874 141 E CB -0.167 29.535 29.700 0.003 0.000 1.011 141 E HN 0.592 nan 8.360 nan 0.000 0.474 142 L N 1.503 122.725 121.223 -0.002 0.000 2.489 142 L HA -0.056 4.284 4.340 0.000 0.000 0.285 142 L C 1.171 178.033 176.870 -0.012 0.000 1.259 142 L CA 0.206 55.040 54.840 -0.009 0.000 0.828 142 L CB 0.118 42.173 42.059 -0.007 0.000 1.094 142 L HN 0.055 nan 8.230 nan 0.000 0.524 143 S N 0.562 116.245 115.700 -0.028 0.000 2.693 143 S HA 0.498 4.968 4.470 0.000 0.000 0.276 143 S C 0.881 175.460 174.600 -0.035 0.000 1.192 143 S CA -0.316 57.860 58.200 -0.040 0.000 0.994 143 S CB 1.576 64.718 63.200 -0.096 0.000 1.012 143 S HN 0.685 nan 8.310 nan 0.000 0.550 144 A N 1.544 124.346 122.820 -0.029 0.000 1.869 144 A HA -0.198 4.122 4.320 0.000 0.000 0.218 144 A C 2.266 179.829 177.584 -0.035 0.000 1.203 144 A CA 2.113 54.142 52.037 -0.014 0.000 0.638 144 A CB -1.245 17.762 19.000 0.012 0.000 0.831 144 A HN 0.976 nan 8.150 nan 0.000 0.450 145 R N -0.218 120.244 120.500 -0.063 0.000 2.103 145 R HA -0.215 4.125 4.340 0.000 0.000 0.242 145 R C 2.047 178.317 176.300 -0.050 0.000 1.142 145 R CA 2.059 58.121 56.100 -0.064 0.000 0.960 145 R CB -0.415 29.831 30.300 -0.090 0.000 0.858 145 R HN 0.688 nan 8.270 nan 0.000 0.439 146 E N 0.174 120.344 120.200 -0.050 0.000 2.085 146 E HA -0.185 4.165 4.350 0.000 0.000 0.194 146 E C 2.043 178.632 176.600 -0.018 0.000 0.994 146 E CA 1.693 58.075 56.400 -0.031 0.000 0.801 146 E CB -0.061 29.620 29.700 -0.031 0.000 0.743 146 E HN 0.446 nan 8.360 nan 0.000 0.453 147 I N 0.567 121.126 120.570 -0.019 0.000 2.163 147 I HA -0.248 3.922 4.170 0.000 0.000 0.240 147 I C 2.554 178.660 176.117 -0.018 0.000 1.081 147 I CA 0.826 62.120 61.300 -0.011 0.000 1.353 147 I CB -0.406 37.590 38.000 -0.006 0.000 1.054 147 I HN 0.106 nan 8.210 nan 0.000 0.407 148 A N 0.535 123.336 122.820 -0.031 0.000 1.884 148 A HA -0.280 4.040 4.320 0.000 0.000 0.219 148 A C 2.286 179.819 177.584 -0.085 0.000 1.197 148 A CA 1.963 53.967 52.037 -0.054 0.000 0.637 148 A CB -0.688 18.276 19.000 -0.059 0.000 0.827 148 A HN 0.399 nan 8.150 nan 0.000 0.450 149 E N -0.227 119.930 120.200 -0.073 0.000 2.031 149 E HA -0.193 4.157 4.350 0.000 0.000 0.193 149 E C 2.127 178.734 176.600 0.012 0.000 0.994 149 E CA 1.579 57.943 56.400 -0.061 0.000 0.800 149 E CB -0.303 29.403 29.700 0.009 0.000 0.752 149 E HN 0.670 nan 8.360 nan 0.000 0.447 150 K N 0.374 120.787 120.400 0.022 0.000 2.063 150 K HA -0.122 4.198 4.320 0.000 0.000 0.208 150 K C 2.157 178.784 176.600 0.045 0.000 1.048 150 K CA 1.223 57.536 56.287 0.044 0.000 0.928 150 K CB -0.158 32.358 32.500 0.027 0.000 0.713 150 K HN 0.051 nan 8.250 nan 0.000 0.442 151 A N 1.567 124.398 122.820 0.018 0.000 1.877 151 A HA -0.157 4.163 4.320 0.000 0.000 0.216 151 A C 2.126 179.725 177.584 0.025 0.000 1.186 151 A CA 1.140 53.190 52.037 0.022 0.000 0.620 151 A CB -0.717 18.286 19.000 0.004 0.000 0.822 151 A HN 0.251 nan 8.150 nan 0.000 0.443 152 L N -0.476 120.732 121.223 -0.025 0.000 2.043 152 L HA -0.251 4.089 4.340 0.000 0.000 0.212 152 L C 2.000 178.909 176.870 0.065 0.000 1.075 152 L CA 2.056 56.863 54.840 -0.055 0.000 0.752 152 L CB -0.485 41.384 42.059 -0.316 0.000 0.891 152 L HN 0.391 nan 8.230 nan 0.000 0.432 153 D N -0.236 120.264 120.400 0.167 0.000 2.117 153 D HA -0.179 4.461 4.640 0.000 0.000 0.197 153 D C 2.225 178.641 176.300 0.194 0.000 0.987 153 D CA 1.028 55.187 54.000 0.265 0.000 0.829 153 D CB 0.007 40.985 40.800 0.297 0.000 0.961 153 D HN 0.265 nan 8.370 nan 0.000 0.460 154 I N 1.381 122.027 120.570 0.128 0.000 2.179 154 I HA -0.222 3.948 4.170 0.000 0.000 0.242 154 I C 2.521 178.695 176.117 0.094 0.000 1.088 154 I CA 0.727 62.088 61.300 0.101 0.000 1.357 154 I CB -1.285 36.763 38.000 0.080 0.000 1.051 154 I HN -0.117 nan 8.210 nan 0.000 0.409 155 A N 1.137 124.019 122.820 0.104 0.000 1.865 155 A HA -0.164 4.156 4.320 0.000 0.000 0.217 155 A C 2.501 180.124 177.584 0.065 0.000 1.191 155 A CA 2.093 54.215 52.037 0.141 0.000 0.623 155 A CB -1.481 17.594 19.000 0.125 0.000 0.826 155 A HN 0.439 nan 8.150 nan 0.000 0.444 156 G N -0.790 107.992 108.800 -0.031 0.000 2.479 156 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 156 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 156 G C 1.024 175.888 174.900 -0.060 0.000 1.115 156 G CA 1.295 46.255 45.100 -0.232 0.000 0.757 156 G HN 0.493 nan 8.290 nan 0.000 0.560 157 D N -0.024 120.429 120.400 0.089 0.000 2.240 157 D HA 0.033 4.673 4.640 0.000 0.000 0.206 157 D C 2.461 178.755 176.300 -0.010 0.000 0.963 157 D CA 0.102 54.168 54.000 0.111 0.000 0.863 157 D CB 0.196 41.062 40.800 0.110 0.000 0.973 157 D HN 0.251 nan 8.370 nan 0.000 0.501 158 I N 0.339 120.861 120.570 -0.080 0.000 2.385 158 I HA -0.037 4.133 4.170 0.000 0.000 0.244 158 I C 1.221 177.189 176.117 -0.249 0.000 1.089 158 I CA 0.223 61.374 61.300 -0.248 0.000 1.410 158 I CB -0.876 36.814 38.000 -0.517 0.000 1.117 158 I HN 0.012 nan 8.210 nan 0.000 0.429 159 C N 2.639 121.866 119.300 -0.122 0.000 2.627 159 C HA 0.163 4.623 4.460 0.000 0.000 0.404 159 C C 1.959 176.926 174.990 -0.038 0.000 1.340 159 C CA -0.514 58.520 59.018 0.027 0.000 1.758 159 C CB -0.869 27.020 27.740 0.247 0.000 2.501 159 C HN 0.334 nan 8.230 nan 0.000 0.588 160 I N 4.966 125.450 120.570 -0.144 0.000 2.916 160 I HA 0.003 4.173 4.170 0.000 0.000 0.267 160 I C 0.787 176.663 176.117 -0.403 0.000 1.263 160 I CA 1.355 62.472 61.300 -0.306 0.000 1.471 160 I CB -0.277 37.450 38.000 -0.456 0.000 1.089 160 I HN 0.810 nan 8.210 nan 0.000 0.468 161 Y N -1.029 119.291 120.300 0.035 0.000 2.584 161 Y HA 0.343 4.893 4.550 0.000 0.000 0.254 161 Y C 0.552 176.463 175.900 0.019 0.000 1.177 161 Y CA -0.440 57.676 58.100 0.027 0.000 1.216 161 Y CB 0.035 38.514 38.460 0.031 0.000 1.172 161 Y HN -0.148 nan 8.280 nan 0.000 0.529 162 T N 1.534 116.147 114.554 0.097 0.000 2.848 162 T HA 0.325 4.675 4.350 0.000 0.000 0.285 162 T C -0.269 174.409 174.700 -0.037 0.000 0.995 162 T CA -0.920 61.207 62.100 0.046 0.000 0.970 162 T CB 1.292 70.186 68.868 0.044 0.000 0.976 162 T HN 0.244 nan 8.240 nan 0.000 0.441 163 N N 0.900 119.583 118.700 -0.028 0.000 2.776 163 N HA 0.324 5.064 4.740 0.000 0.000 0.319 163 N C -0.128 175.253 175.510 -0.216 0.000 1.316 163 N CA -0.690 52.327 53.050 -0.055 0.000 0.890 163 N CB 0.171 38.702 38.487 0.072 0.000 1.165 163 N HN 0.529 nan 8.380 nan 0.000 0.596 164 H N -2.437 116.669 119.070 0.061 0.000 2.505 164 H HA 0.317 4.873 4.556 0.000 0.000 0.286 164 H C -1.069 174.121 175.328 -0.231 0.000 1.072 164 H CA -0.629 55.375 56.048 -0.073 0.000 1.141 164 H CB -0.351 29.353 29.762 -0.097 0.000 1.550 164 H HN 0.397 nan 8.280 nan 0.000 0.547 165 F N 2.262 122.172 119.950 -0.066 0.000 2.410 165 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 165 F C -0.289 175.562 175.800 0.085 0.000 1.106 165 F CA -0.482 57.492 58.000 -0.044 0.000 1.163 165 F CB 0.378 39.390 39.000 0.019 0.000 1.129 165 F HN 0.146 nan 8.300 nan 0.000 0.516 166 H N 2.545 121.248 119.070 -0.612 0.000 2.771 166 H HA 0.582 5.138 4.556 0.000 0.000 0.367 166 H C -0.829 174.252 175.328 -0.412 0.000 1.172 166 H CA -1.512 54.339 56.048 -0.329 0.000 1.186 166 H CB 1.964 31.611 29.762 -0.191 0.000 1.790 166 H HN 0.513 nan 8.280 nan 0.000 0.556 167 T N 2.286 116.843 114.554 0.004 0.000 3.293 167 T HA 0.463 4.813 4.350 0.000 0.000 0.320 167 T C -0.278 174.428 174.700 0.011 0.000 0.995 167 T CA -0.516 61.598 62.100 0.024 0.000 1.041 167 T CB 0.498 69.451 68.868 0.142 0.000 1.058 167 T HN 0.332 nan 8.240 nan 0.000 0.453 168 I N 2.688 123.256 120.570 -0.002 0.000 2.447 168 I HA 0.450 4.620 4.170 0.000 0.000 0.287 168 I C -0.411 175.708 176.117 0.004 0.000 1.023 168 I CA -0.968 60.325 61.300 -0.012 0.000 1.083 168 I CB 1.882 39.864 38.000 -0.030 0.000 1.245 168 I HN 0.330 nan 8.210 nan 0.000 0.434 169 E N 5.601 125.808 120.200 0.011 0.000 2.151 169 E HA 0.424 4.774 4.350 0.000 0.000 0.275 169 E C -0.902 175.709 176.600 0.018 0.000 0.936 169 E CA -0.392 56.019 56.400 0.018 0.000 0.777 169 E CB 2.667 32.380 29.700 0.022 0.000 1.108 169 E HN 0.560 nan 8.360 nan 0.000 0.401 170 E N 2.079 122.293 120.200 0.023 0.000 2.249 170 E HA 0.585 4.935 4.350 0.000 0.000 0.263 170 E C -1.314 175.321 176.600 0.057 0.000 0.950 170 E CA -0.907 55.513 56.400 0.034 0.000 0.827 170 E CB 1.277 30.987 29.700 0.016 0.000 1.220 170 E HN 0.110 nan 8.360 nan 0.000 0.411 171 L N 1.299 122.573 121.223 0.085 0.000 2.505 171 L HA 0.376 4.716 4.340 0.000 0.000 0.266 171 L C -1.526 175.399 176.870 0.091 0.000 0.954 171 L CA -0.128 54.773 54.840 0.102 0.000 0.852 171 L CB 2.217 44.357 42.059 0.134 0.000 1.282 171 L HN 0.379 nan 8.230 nan 0.000 0.403 172 S N 3.301 119.033 115.700 0.054 0.000 2.498 172 S HA 0.476 4.946 4.470 0.000 0.000 0.317 172 S C -0.319 174.234 174.600 -0.079 0.000 1.090 172 S CA -0.291 57.849 58.200 -0.101 0.000 1.089 172 S CB 0.736 63.919 63.200 -0.029 0.000 0.997 172 S HN 0.616 nan 8.310 nan 0.000 0.470 173 Y N 1.313 121.547 120.300 -0.109 0.000 2.425 173 Y HA 0.478 5.028 4.550 -0.000 0.000 0.261 173 Y C 0.268 176.105 175.900 -0.106 0.000 1.084 173 Y CA -0.920 57.132 58.100 -0.079 0.000 1.248 173 Y CB -0.694 37.736 38.460 -0.050 0.000 1.270 173 Y HN 0.422 nan 8.280 nan 0.000 0.524 174 K N 0.000 120.107 120.400 -0.488 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.091 56.287 -0.327 0.000 0.838 174 K CB 0.000 32.303 32.500 -0.328 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543