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 1hqy_1_B 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 0.000 174.718 174.700 0.031 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 2 T N 3.151 117.717 114.554 0.019 0.000 3.143 2 T HA 0.536 4.886 4.350 0.000 0.000 0.312 2 T C -0.991 173.708 174.700 -0.002 0.000 0.986 2 T CA -0.700 61.408 62.100 0.013 0.000 1.024 2 T CB 0.787 69.676 68.868 0.035 0.000 1.030 2 T HN 0.691 nan 8.240 nan 0.000 0.448 3 I N 3.772 124.334 120.570 -0.013 0.000 2.339 3 I HA 0.502 4.672 4.170 0.000 0.000 0.290 3 I C -0.220 175.889 176.117 -0.013 0.000 0.994 3 I CA -0.919 60.374 61.300 -0.012 0.000 1.191 3 I CB 1.408 39.407 38.000 -0.003 0.000 1.343 3 I HN 0.355 nan 8.210 nan 0.000 0.458 4 V N 5.115 125.016 119.914 -0.021 0.000 2.540 4 V HA 0.510 4.630 4.120 0.000 0.000 0.302 4 V C 0.051 176.131 176.094 -0.023 0.000 1.035 4 V CA -0.519 61.766 62.300 -0.025 0.000 0.873 4 V CB 1.975 33.775 31.823 -0.039 0.000 0.992 4 V HN 0.814 nan 8.190 nan 0.000 0.428 5 S N 3.611 119.303 115.700 -0.013 0.000 2.521 5 S HA 0.901 5.371 4.470 0.000 0.000 0.295 5 S C -1.091 173.509 174.600 -0.001 0.000 1.098 5 S CA -0.387 57.809 58.200 -0.007 0.000 0.999 5 S CB 1.653 64.853 63.200 -0.000 0.000 1.034 5 S HN 0.524 nan 8.310 nan 0.000 0.483 6 V N 4.303 124.221 119.914 0.006 0.000 3.049 6 V HA 0.665 4.785 4.120 0.000 0.000 0.309 6 V C -0.561 175.559 176.094 0.043 0.000 1.148 6 V CA -0.925 61.385 62.300 0.018 0.000 0.990 6 V CB 2.289 34.116 31.823 0.008 0.000 1.039 6 V HN 0.870 nan 8.190 nan 0.000 0.430 7 R N 2.719 123.252 120.500 0.056 0.000 2.502 7 R HA 0.680 5.020 4.340 0.000 0.000 0.298 7 R C -1.098 175.255 176.300 0.089 0.000 1.018 7 R CA -0.629 55.528 56.100 0.096 0.000 0.899 7 R CB 1.492 31.852 30.300 0.100 0.000 1.181 7 R HN 0.837 nan 8.270 nan 0.000 0.444 8 R N 3.540 124.102 120.500 0.104 0.000 2.535 8 R HA 0.197 4.537 4.340 0.000 0.000 0.274 8 R C -1.036 175.292 176.300 0.047 0.000 1.090 8 R CA -0.569 55.570 56.100 0.065 0.000 0.930 8 R CB 1.088 31.419 30.300 0.051 0.000 1.223 8 R HN 0.815 nan 8.270 nan 0.000 0.441 9 N N 2.135 120.818 118.700 -0.028 0.000 2.671 9 N HA -0.175 4.565 4.740 0.000 0.000 0.261 9 N C 0.257 175.561 175.510 -0.342 0.000 1.053 9 N CA 1.511 54.481 53.050 -0.133 0.000 0.732 9 N CB -1.172 37.268 38.487 -0.079 0.000 0.887 9 N HN 1.074 nan 8.380 nan 0.000 0.546 10 G N 0.310 108.821 108.800 -0.482 0.000 2.390 10 G HA2 -0.314 3.646 3.960 0.000 0.000 0.299 10 G HA3 -0.314 3.646 3.960 0.000 0.000 0.299 10 G C -0.531 173.897 174.900 -0.787 0.000 1.002 10 G CA 0.788 45.173 45.100 -1.191 0.000 0.979 10 G HN 0.879 nan 8.290 nan 0.000 0.513 11 H N -1.867 117.171 119.070 -0.054 0.000 3.017 11 H HA 0.564 5.120 4.556 0.000 0.000 0.340 11 H C -0.741 174.699 175.328 0.187 0.000 1.014 11 H CA -0.373 55.742 56.048 0.112 0.000 1.341 11 H CB 1.833 31.605 29.762 0.017 0.000 1.739 11 H HN 0.369 nan 8.280 nan 0.000 0.506 12 V N 4.705 124.817 119.914 0.329 0.000 2.680 12 V HA 0.776 4.896 4.120 0.000 0.000 0.309 12 V C -0.691 175.454 176.094 0.086 0.000 1.052 12 V CA -0.567 61.834 62.300 0.170 0.000 0.908 12 V CB 1.782 33.670 31.823 0.109 0.000 1.001 12 V HN 0.573 nan 8.190 nan 0.000 0.431 13 V N 4.465 124.403 119.914 0.041 0.000 3.160 13 V HA 0.741 4.861 4.120 0.000 0.000 0.310 13 V C -1.035 175.055 176.094 -0.007 0.000 1.181 13 V CA -0.801 61.502 62.300 0.005 0.000 1.047 13 V CB 2.265 34.075 31.823 -0.022 0.000 1.068 13 V HN 0.789 nan 8.190 nan 0.000 0.441 14 I N 1.510 122.069 120.570 -0.018 0.000 2.548 14 I HA 0.793 4.963 4.170 0.000 0.000 0.287 14 I C -0.237 175.863 176.117 -0.029 0.000 1.103 14 I CA -0.603 60.687 61.300 -0.018 0.000 1.049 14 I CB 1.874 39.869 38.000 -0.009 0.000 1.232 14 I HN 1.102 nan 8.210 nan 0.000 0.429 15 A N 4.294 127.088 122.820 -0.042 0.000 2.401 15 A HA 1.004 5.324 4.320 0.000 0.000 0.310 15 A C -0.482 177.079 177.584 -0.038 0.000 1.075 15 A CA -0.548 51.450 52.037 -0.064 0.000 0.746 15 A CB 1.991 20.908 19.000 -0.138 0.000 1.277 15 A HN 0.824 nan 8.150 nan 0.000 0.425 16 G N 0.480 109.279 108.800 -0.002 0.000 2.690 16 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 16 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 16 G C -1.328 173.652 174.900 0.134 0.000 1.403 16 G CA -0.275 44.847 45.100 0.037 0.000 0.864 16 G HN 0.869 nan 8.290 nan 0.000 0.480 17 D N -1.258 119.224 120.400 0.136 0.000 2.529 17 D HA 0.536 5.176 4.640 0.000 0.000 0.273 17 D C 0.645 177.077 176.300 0.221 0.000 1.197 17 D CA -0.265 53.853 54.000 0.197 0.000 1.070 17 D CB 1.728 42.594 40.800 0.111 0.000 1.134 17 D HN 0.720 nan 8.370 nan 0.000 0.590 18 G N -0.835 108.124 108.800 0.265 0.000 4.250 18 G HA2 0.086 4.046 3.960 0.000 0.000 0.295 18 G HA3 0.086 4.046 3.960 0.000 0.000 0.295 18 G C -0.077 174.824 174.900 0.001 0.000 1.081 18 G CA -0.364 44.825 45.100 0.148 0.000 0.854 18 G HN 0.467 nan 8.290 nan 0.000 0.524 19 Q N 0.975 120.793 119.800 0.030 0.000 2.278 19 Q HA 0.678 5.018 4.340 0.000 0.000 0.257 19 Q C -0.592 175.422 176.000 0.023 0.000 0.928 19 Q CA -0.532 55.283 55.803 0.020 0.000 0.932 19 Q CB 1.450 30.218 28.738 0.048 0.000 1.221 19 Q HN 0.185 nan 8.270 nan 0.000 0.434 20 A N 3.459 126.288 122.820 0.015 0.000 2.318 20 A HA 0.685 5.006 4.320 0.000 0.000 0.324 20 A C -0.801 176.811 177.584 0.046 0.000 1.170 20 A CA -0.495 51.554 52.037 0.021 0.000 0.810 20 A CB 1.655 20.659 19.000 0.008 0.000 1.198 20 A HN 0.730 nan 8.150 nan 0.000 0.484 21 T N 1.818 116.412 114.554 0.068 0.000 2.887 21 T HA 0.629 4.979 4.350 0.000 0.000 0.288 21 T C -0.892 173.849 174.700 0.070 0.000 1.021 21 T CA -0.288 61.874 62.100 0.103 0.000 1.000 21 T CB 1.359 70.370 68.868 0.239 0.000 1.034 21 T HN 0.574 nan 8.240 nan 0.000 0.467 22 L N 2.350 123.615 121.223 0.069 0.000 2.457 22 L HA 0.580 4.920 4.340 0.000 0.000 0.266 22 L C 0.753 177.660 176.870 0.062 0.000 0.979 22 L CA 0.418 55.288 54.840 0.049 0.000 0.857 22 L CB 0.328 42.406 42.059 0.033 0.000 1.213 22 L HN 0.968 nan 8.230 nan 0.000 0.418 23 G N 3.922 112.763 108.800 0.068 0.000 2.601 23 G HA2 -0.362 3.598 3.960 0.000 0.000 0.306 23 G HA3 -0.362 3.598 3.960 0.000 0.000 0.306 23 G C 0.506 175.475 174.900 0.114 0.000 1.172 23 G CA 0.522 45.667 45.100 0.075 0.000 0.966 23 G HN 0.628 nan 8.290 nan 0.000 0.542 24 N N 2.013 120.758 118.700 0.075 0.000 2.235 24 N HA 0.289 5.029 4.740 0.000 0.000 0.231 24 N C 0.408 175.938 175.510 0.034 0.000 1.177 24 N CA 1.125 54.209 53.050 0.057 0.000 0.874 24 N CB 1.046 39.553 38.487 0.032 0.000 1.097 24 N HN 1.067 nan 8.380 nan 0.000 0.518 25 T N -2.916 111.665 114.554 0.044 0.000 2.906 25 T HA 0.522 4.872 4.350 0.000 0.000 0.295 25 T C -0.260 174.462 174.700 0.036 0.000 1.075 25 T CA -0.649 61.468 62.100 0.028 0.000 1.005 25 T CB 2.017 70.896 68.868 0.019 0.000 1.136 25 T HN -0.237 nan 8.240 nan 0.000 0.498 26 V N 3.917 123.844 119.914 0.022 0.000 2.432 26 V HA 0.251 4.371 4.120 0.000 0.000 0.271 26 V C 1.558 177.659 176.094 0.013 0.000 1.046 26 V CA -0.539 61.775 62.300 0.022 0.000 0.945 26 V CB 0.779 32.608 31.823 0.010 0.000 0.992 26 V HN 1.066 nan 8.190 nan 0.000 0.471 27 M N 3.831 123.440 119.600 0.015 0.000 2.216 27 M HA 0.154 4.634 4.480 0.000 0.000 0.264 27 M C 0.884 177.179 176.300 -0.009 0.000 1.080 27 M CA 1.637 56.941 55.300 0.006 0.000 1.153 27 M CB 0.286 32.893 32.600 0.011 0.000 1.356 27 M HN 0.602 nan 8.290 nan 0.000 0.432 28 K N -1.253 119.137 120.400 -0.017 0.000 2.508 28 K HA 0.416 4.736 4.320 0.000 0.000 0.260 28 K C -0.163 176.396 176.600 -0.068 0.000 0.949 28 K CA -0.185 56.075 56.287 -0.046 0.000 0.834 28 K CB 1.844 34.316 32.500 -0.047 0.000 1.365 28 K HN 0.100 nan 8.250 nan 0.000 0.437 29 G N 1.442 110.172 108.800 -0.116 0.000 3.192 29 G HA2 0.028 3.988 3.960 0.000 0.000 0.239 29 G HA3 0.028 3.988 3.960 0.000 0.000 0.239 29 G C -0.159 174.536 174.900 -0.343 0.000 1.084 29 G CA -0.281 44.732 45.100 -0.144 0.000 0.784 29 G HN 0.773 nan 8.290 nan 0.000 0.540 30 N N 0.143 118.544 118.700 -0.498 0.000 2.644 30 N HA 0.274 5.014 4.740 0.000 0.000 0.313 30 N C -0.794 174.351 175.510 -0.608 0.000 1.863 30 N CA -0.447 51.931 53.050 -1.120 0.000 0.918 30 N CB 1.513 39.333 38.487 -1.112 0.000 1.320 30 N HN -0.146 nan 8.380 nan 0.000 0.490 31 V N 1.041 120.800 119.914 -0.258 0.000 2.508 31 V HA 0.072 4.192 4.120 0.000 0.000 0.281 31 V C 0.703 176.859 176.094 0.103 0.000 1.041 31 V CA -0.362 61.910 62.300 -0.045 0.000 1.016 31 V CB 0.930 32.742 31.823 -0.019 0.000 0.984 31 V HN 0.425 nan 8.190 nan 0.000 0.478 32 K N 4.573 125.074 120.400 0.169 0.000 2.338 32 K HA 0.203 4.523 4.320 0.000 0.000 0.290 32 K C 0.656 177.388 176.600 0.220 0.000 1.069 32 K CA -0.001 56.433 56.287 0.246 0.000 0.941 32 K CB 0.231 32.873 32.500 0.237 0.000 1.023 32 K HN 0.618 nan 8.250 nan 0.000 0.477 33 K N 2.175 122.648 120.400 0.122 0.000 2.374 33 K HA 0.136 4.456 4.320 0.000 0.000 0.202 33 K C -0.701 175.983 176.600 0.139 0.000 1.040 33 K CA -0.138 56.096 56.287 -0.089 0.000 1.085 33 K CB 1.095 33.426 32.500 -0.283 0.000 0.873 33 K HN 0.213 nan 8.250 nan 0.000 0.539 34 V N 2.583 122.602 119.914 0.175 0.000 2.482 34 V HA 0.324 4.444 4.120 0.000 0.000 0.295 34 V C -0.096 176.031 176.094 0.056 0.000 1.026 34 V CA -0.906 61.461 62.300 0.112 0.000 0.856 34 V CB 1.451 33.302 31.823 0.045 0.000 1.001 34 V HN 0.201 nan 8.190 nan 0.000 0.424 35 R N 3.539 124.006 120.500 -0.055 0.000 3.149 35 R HA 0.808 5.148 4.340 0.000 0.000 0.213 35 R C -0.634 175.566 176.300 -0.167 0.000 1.639 35 R CA -1.085 54.934 56.100 -0.135 0.000 0.930 35 R CB 1.167 31.301 30.300 -0.276 0.000 2.313 35 R HN 0.458 nan 8.270 nan 0.000 0.533 36 R N -0.175 120.204 120.500 -0.202 0.000 2.643 36 R HA 0.514 4.854 4.340 0.000 0.000 0.269 36 R C -1.244 174.966 176.300 -0.150 0.000 1.037 36 R CA -0.457 55.560 56.100 -0.139 0.000 0.894 36 R CB 1.940 32.196 30.300 -0.072 0.000 1.238 36 R HN 0.345 nan 8.270 nan 0.000 0.459 37 L N 0.686 121.865 121.223 -0.074 0.000 2.251 37 L HA 0.489 4.829 4.340 0.000 0.000 0.244 37 L C -0.568 176.363 176.870 0.102 0.000 1.095 37 L CA -1.159 53.677 54.840 -0.007 0.000 0.910 37 L CB 0.588 42.671 42.059 0.041 0.000 1.516 37 L HN 0.675 nan 8.230 nan 0.000 0.429 38 Y N 2.768 123.038 120.300 -0.050 0.000 2.984 38 Y HA -0.323 4.227 4.550 0.000 0.000 0.193 38 Y C 0.289 176.162 175.900 -0.045 0.000 1.413 38 Y CA 0.587 58.653 58.100 -0.058 0.000 0.832 38 Y CB -1.564 36.850 38.460 -0.077 0.000 1.314 38 Y HN 0.752 nan 8.280 nan 0.000 0.386 39 N N 1.913 120.506 118.700 -0.178 0.000 2.669 39 N HA -0.215 4.525 4.740 0.000 0.000 0.266 39 N C -0.506 174.943 175.510 -0.101 0.000 1.024 39 N CA 1.352 54.292 53.050 -0.183 0.000 0.766 39 N CB -0.821 37.481 38.487 -0.309 0.000 0.898 39 N HN 0.619 nan 8.380 nan 0.000 0.548 40 D N -1.495 118.878 120.400 -0.044 0.000 2.706 40 D HA -0.233 4.407 4.640 0.000 0.000 0.230 40 D C 0.759 177.065 176.300 0.009 0.000 1.184 40 D CA 1.247 55.237 54.000 -0.017 0.000 0.628 40 D CB -0.235 40.552 40.800 -0.022 0.000 1.019 40 D HN 0.706 nan 8.370 nan 0.000 0.415 41 K N -1.207 119.225 120.400 0.053 0.000 2.367 41 K HA 0.159 4.479 4.320 0.000 0.000 0.198 41 K C 0.534 177.189 176.600 0.091 0.000 1.132 41 K CA 0.121 56.465 56.287 0.095 0.000 0.941 41 K CB 1.179 33.806 32.500 0.211 0.000 1.052 41 K HN -0.039 nan 8.250 nan 0.000 0.507 42 V N 4.862 124.847 119.914 0.118 0.000 2.347 42 V HA 0.278 4.398 4.120 0.000 0.000 0.280 42 V C 0.072 176.182 176.094 0.028 0.000 1.021 42 V CA -0.851 61.497 62.300 0.081 0.000 0.847 42 V CB 0.843 32.747 31.823 0.135 0.000 0.990 42 V HN 0.185 nan 8.190 nan 0.000 0.444 43 I N 2.613 123.181 120.570 -0.004 0.000 2.797 43 I HA 0.982 5.152 4.170 0.000 0.000 0.310 43 I C 0.068 176.136 176.117 -0.082 0.000 0.990 43 I CA -0.341 60.929 61.300 -0.049 0.000 1.228 43 I CB 1.673 39.654 38.000 -0.032 0.000 1.406 43 I HN 0.620 nan 8.210 nan 0.000 0.534 44 A N 2.477 125.210 122.820 -0.146 0.000 2.605 44 A HA 0.832 5.152 4.320 0.000 0.000 0.294 44 A C -0.649 176.886 177.584 -0.082 0.000 1.062 44 A CA -0.120 51.818 52.037 -0.164 0.000 0.682 44 A CB 1.152 19.923 19.000 -0.382 0.000 1.278 44 A HN 1.201 nan 8.150 nan 0.000 0.410 45 G N -0.683 108.171 108.800 0.091 0.000 2.680 45 G HA2 1.005 4.965 3.960 0.000 0.000 0.290 45 G HA3 1.005 4.965 3.960 0.000 0.000 0.290 45 G C -1.053 174.128 174.900 0.468 0.000 1.355 45 G CA -0.153 45.082 45.100 0.226 0.000 0.903 45 G HN 2.016 nan 8.290 nan 0.000 0.474 46 F N -2.249 117.792 119.950 0.151 0.000 2.770 46 F HA 0.816 5.343 4.527 0.000 0.000 0.313 46 F C -0.910 174.946 175.800 0.094 0.000 1.154 46 F CA -1.741 56.346 58.000 0.145 0.000 0.923 46 F CB 1.343 40.471 39.000 0.212 0.000 1.301 46 F HN 0.987 nan 8.300 nan 0.000 0.449 47 A N 1.555 124.364 122.820 -0.018 0.000 2.363 47 A HA 0.943 5.263 4.320 0.000 0.000 0.296 47 A C -0.088 177.544 177.584 0.081 0.000 1.237 47 A CA 0.044 52.019 52.037 -0.103 0.000 0.773 47 A CB 0.383 19.360 19.000 -0.037 0.000 1.153 47 A HN 2.434 nan 8.150 nan 0.000 0.473 48 G N 0.622 109.475 108.800 0.087 0.000 2.368 48 G HA2 0.543 4.503 3.960 0.000 0.000 0.269 48 G HA3 0.543 4.503 3.960 0.000 0.000 0.269 48 G C 0.112 175.155 174.900 0.238 0.000 1.291 48 G CA 0.104 45.315 45.100 0.185 0.000 0.903 48 G HN 1.455 nan 8.290 nan 0.000 0.483 49 G N -0.733 108.186 108.800 0.198 0.000 2.491 49 G HA2 0.447 4.407 3.960 0.000 0.000 0.242 49 G HA3 0.447 4.407 3.960 0.000 0.000 0.242 49 G C 1.056 176.102 174.900 0.244 0.000 1.266 49 G CA 0.929 46.132 45.100 0.170 0.000 0.844 49 G HN 0.903 nan 8.290 nan 0.000 0.571 50 T N 1.739 116.426 114.554 0.222 0.000 3.007 50 T HA 0.003 4.353 4.350 0.000 0.000 0.270 50 T C 2.455 177.256 174.700 0.169 0.000 1.107 50 T CA 1.461 63.712 62.100 0.252 0.000 1.118 50 T CB 0.071 69.059 68.868 0.201 0.000 0.889 50 T HN 0.624 nan 8.240 nan 0.000 0.506 51 A N 1.578 124.462 122.820 0.106 0.000 1.901 51 A HA 0.080 4.400 4.320 0.000 0.000 0.210 51 A C 1.976 179.572 177.584 0.021 0.000 1.208 51 A CA 0.692 52.775 52.037 0.077 0.000 0.644 51 A CB -0.385 18.639 19.000 0.040 0.000 0.863 51 A HN 0.271 nan 8.150 nan 0.000 0.454 52 D N 1.020 121.415 120.400 -0.008 0.000 2.149 52 D HA -0.168 4.472 4.640 0.000 0.000 0.194 52 D C 2.100 178.232 176.300 -0.280 0.000 1.001 52 D CA 1.737 55.684 54.000 -0.088 0.000 0.849 52 D CB -0.404 40.384 40.800 -0.019 0.000 0.939 52 D HN 0.436 nan 8.370 nan 0.000 0.449 53 A N 0.476 123.088 122.820 -0.347 0.000 1.834 53 A HA -0.179 4.141 4.320 0.000 0.000 0.216 53 A C 1.934 179.250 177.584 -0.447 0.000 1.203 53 A CA 1.003 52.569 52.037 -0.785 0.000 0.621 53 A CB -1.280 17.092 19.000 -1.046 0.000 0.841 53 A HN 0.235 nan 8.150 nan 0.000 0.446 54 F N 1.081 120.902 119.950 -0.215 0.000 2.667 54 F HA -0.076 4.451 4.527 0.000 0.000 0.295 54 F C 1.796 177.541 175.800 -0.091 0.000 1.185 54 F CA 1.577 59.531 58.000 -0.077 0.000 1.479 54 F CB -0.049 38.934 39.000 -0.030 0.000 1.116 54 F HN 0.227 nan 8.300 nan 0.000 0.606 55 T N -1.613 112.928 114.554 -0.021 0.000 3.075 55 T HA 0.136 4.486 4.350 0.000 0.000 0.251 55 T C 1.928 176.518 174.700 -0.183 0.000 0.979 55 T CA 0.049 62.121 62.100 -0.046 0.000 1.033 55 T CB 0.007 68.841 68.868 -0.056 0.000 1.104 55 T HN 0.070 nan 8.240 nan 0.000 0.473 56 L N 0.290 121.272 121.223 -0.401 0.000 2.217 56 L HA 0.099 4.439 4.340 0.000 0.000 0.211 56 L C 1.941 178.551 176.870 -0.435 0.000 1.107 56 L CA 1.091 55.585 54.840 -0.576 0.000 0.783 56 L CB -0.349 41.137 42.059 -0.954 0.000 0.919 56 L HN 0.198 nan 8.230 nan 0.000 0.442 57 F N 0.038 119.830 119.950 -0.262 0.000 2.270 57 F HA -0.058 4.469 4.527 0.000 0.000 0.295 57 F C 2.518 178.263 175.800 -0.092 0.000 1.087 57 F CA 0.514 58.399 58.000 -0.192 0.000 1.365 57 F CB -0.527 38.283 39.000 -0.315 0.000 1.056 57 F HN 0.027 nan 8.300 nan 0.000 0.506 58 E N 0.200 120.427 120.200 0.046 0.000 2.058 58 E HA -0.239 4.111 4.350 0.000 0.000 0.194 58 E C 2.200 178.833 176.600 0.056 0.000 0.997 58 E CA 1.470 57.893 56.400 0.038 0.000 0.801 58 E CB -0.514 29.222 29.700 0.060 0.000 0.746 58 E HN 0.245 nan 8.360 nan 0.000 0.450 59 L N 0.799 122.043 121.223 0.034 0.000 2.012 59 L HA -0.182 4.158 4.340 0.000 0.000 0.210 59 L C 2.150 179.061 176.870 0.068 0.000 1.073 59 L CA 1.710 56.568 54.840 0.030 0.000 0.748 59 L CB -0.998 41.053 42.059 -0.013 0.000 0.891 59 L HN 0.062 nan 8.230 nan 0.000 0.431 60 F N 1.172 121.088 119.950 -0.056 0.000 2.120 60 F HA -0.243 4.284 4.527 0.000 0.000 0.300 60 F C 2.324 178.119 175.800 -0.009 0.000 1.095 60 F CA 2.199 60.176 58.000 -0.039 0.000 1.249 60 F CB -0.424 38.576 39.000 -0.001 0.000 0.995 60 F HN 0.354 nan 8.300 nan 0.000 0.480 61 E N -0.126 120.084 120.200 0.018 0.000 2.058 61 E HA -0.261 4.089 4.350 0.000 0.000 0.194 61 E C 2.353 178.933 176.600 -0.034 0.000 0.997 61 E CA 1.539 57.929 56.400 -0.018 0.000 0.801 61 E CB -0.331 29.409 29.700 0.067 0.000 0.746 61 E HN 0.481 nan 8.360 nan 0.000 0.450 62 R N 0.739 121.232 120.500 -0.012 0.000 2.081 62 R HA -0.077 4.263 4.340 0.000 0.000 0.235 62 R C 2.301 178.589 176.300 -0.020 0.000 1.131 62 R CA 0.873 56.977 56.100 0.005 0.000 0.960 62 R CB -0.047 30.265 30.300 0.019 0.000 0.856 62 R HN -0.033 nan 8.270 nan 0.000 0.436 63 K N 0.833 121.178 120.400 -0.092 0.000 2.211 63 K HA -0.114 4.206 4.320 0.000 0.000 0.204 63 K C 2.027 178.526 176.600 -0.168 0.000 1.047 63 K CA 1.068 57.281 56.287 -0.124 0.000 0.935 63 K CB -0.199 32.171 32.500 -0.217 0.000 0.728 63 K HN 0.280 nan 8.250 nan 0.000 0.452 64 L N 0.771 121.804 121.223 -0.317 0.000 2.156 64 L HA -0.121 4.219 4.340 0.000 0.000 0.208 64 L C 2.035 178.849 176.870 -0.094 0.000 1.095 64 L CA 1.020 55.616 54.840 -0.406 0.000 0.770 64 L CB -0.276 41.309 42.059 -0.790 0.000 0.914 64 L HN 0.226 nan 8.230 nan 0.000 0.439 65 E N -0.089 120.150 120.200 0.065 0.000 2.274 65 E HA -0.140 4.210 4.350 0.000 0.000 0.194 65 E C 1.822 178.472 176.600 0.084 0.000 0.996 65 E CA 0.887 57.371 56.400 0.139 0.000 0.840 65 E CB -0.018 29.745 29.700 0.105 0.000 0.772 65 E HN 0.550 nan 8.360 nan 0.000 0.491 66 M N 0.112 119.777 119.600 0.107 0.000 2.494 66 M HA 0.073 4.553 4.480 0.000 0.000 0.232 66 M C -0.175 176.101 176.300 -0.041 0.000 1.137 66 M CA 0.482 55.831 55.300 0.082 0.000 1.012 66 M CB 0.305 33.001 32.600 0.161 0.000 1.567 66 M HN 0.034 nan 8.290 nan 0.000 0.486 67 H N -0.671 118.362 119.070 -0.062 0.000 3.186 67 H HA 0.210 4.766 4.556 0.000 0.000 0.219 67 H C -0.700 174.602 175.328 -0.044 0.000 1.393 67 H CA -0.671 55.338 56.048 -0.066 0.000 1.183 67 H CB -0.023 29.685 29.762 -0.091 0.000 2.346 67 H HN 0.126 nan 8.280 nan 0.000 0.535 68 Q N 1.115 120.950 119.800 0.057 0.000 2.357 68 Q HA -0.278 4.062 4.340 0.000 0.000 0.366 68 Q C 1.293 177.325 176.000 0.054 0.000 1.256 68 Q CA 1.097 56.944 55.803 0.075 0.000 1.183 68 Q CB -0.895 27.878 28.738 0.059 0.000 1.346 68 Q HN 1.070 nan 8.270 nan 0.000 0.307 69 G N 0.797 109.554 108.800 -0.071 0.000 2.300 69 G HA2 -0.407 3.553 3.960 0.000 0.000 0.267 69 G HA3 -0.407 3.553 3.960 0.000 0.000 0.267 69 G C 0.092 174.864 174.900 -0.214 0.000 0.980 69 G CA 0.671 45.604 45.100 -0.279 0.000 0.635 69 G HN 0.803 nan 8.290 nan 0.000 0.552 70 H N 2.323 121.304 119.070 -0.148 0.000 3.412 70 H HA 0.160 4.716 4.556 0.000 0.000 0.240 70 H C 1.762 177.001 175.328 -0.148 0.000 1.213 70 H CA 0.436 56.425 56.048 -0.099 0.000 1.497 70 H CB -0.107 29.640 29.762 -0.025 0.000 1.619 70 H HN 0.228 nan 8.280 nan 0.000 0.508 71 L N 5.770 126.855 121.223 -0.229 0.000 1.952 71 L HA -0.306 4.034 4.340 0.000 0.000 0.231 71 L C 2.233 179.121 176.870 0.029 0.000 1.088 71 L CA 2.254 57.018 54.840 -0.126 0.000 0.802 71 L CB -1.076 40.914 42.059 -0.115 0.000 0.903 71 L HN 0.515 nan 8.230 nan 0.000 0.439 72 V N 0.217 120.144 119.914 0.022 0.000 2.242 72 V HA -0.403 3.717 4.120 0.000 0.000 0.257 72 V C 2.720 178.924 176.094 0.184 0.000 1.073 72 V CA 2.569 64.956 62.300 0.145 0.000 1.058 72 V CB -1.194 30.745 31.823 0.194 0.000 0.664 72 V HN 0.461 nan 8.190 nan 0.000 0.451 73 K N 0.423 121.006 120.400 0.305 0.000 2.001 73 K HA -0.190 4.130 4.320 0.000 0.000 0.214 73 K C 2.380 178.841 176.600 -0.232 0.000 1.050 73 K CA 2.159 58.432 56.287 -0.024 0.000 0.934 73 K CB -1.091 31.327 32.500 -0.137 0.000 0.718 73 K HN 0.539 nan 8.250 nan 0.000 0.443 74 A N 0.911 123.552 122.820 -0.297 0.000 1.917 74 A HA -0.189 4.131 4.320 0.000 0.000 0.219 74 A C 2.392 179.932 177.584 -0.074 0.000 1.182 74 A CA 2.700 54.492 52.037 -0.409 0.000 0.633 74 A CB -0.819 17.858 19.000 -0.537 0.000 0.819 74 A HN 0.406 nan 8.150 nan 0.000 0.448 75 A N -0.479 122.443 122.820 0.170 0.000 1.883 75 A HA -0.068 4.252 4.320 0.000 0.000 0.217 75 A C 2.250 179.922 177.584 0.146 0.000 1.186 75 A CA 2.152 54.395 52.037 0.344 0.000 0.624 75 A CB -1.147 18.013 19.000 0.267 0.000 0.822 75 A HN 0.570 nan 8.150 nan 0.000 0.444 76 V N -0.043 119.912 119.914 0.068 0.000 2.343 76 V HA -0.216 3.904 4.120 0.000 0.000 0.247 76 V C 2.513 178.622 176.094 0.024 0.000 1.051 76 V CA 2.066 64.391 62.300 0.042 0.000 1.036 76 V CB -0.846 30.989 31.823 0.020 0.000 0.654 76 V HN 0.494 nan 8.190 nan 0.000 0.451 77 E N -0.072 120.102 120.200 -0.044 0.000 2.150 77 E HA -0.168 4.182 4.350 0.000 0.000 0.193 77 E C 1.999 178.614 176.600 0.024 0.000 0.985 77 E CA 0.983 57.355 56.400 -0.048 0.000 0.814 77 E CB -0.223 29.358 29.700 -0.199 0.000 0.752 77 E HN 0.494 nan 8.360 nan 0.000 0.466 78 L N 0.908 122.173 121.223 0.070 0.000 1.961 78 L HA -0.037 4.303 4.340 0.000 0.000 0.209 78 L C 2.203 179.171 176.870 0.164 0.000 1.075 78 L CA 2.403 57.317 54.840 0.124 0.000 0.749 78 L CB -1.183 41.010 42.059 0.222 0.000 0.890 78 L HN 0.024 nan 8.230 nan 0.000 0.433 79 A N -0.804 122.134 122.820 0.195 0.000 2.148 79 A HA -0.296 4.024 4.320 0.000 0.000 0.222 79 A C 2.340 180.038 177.584 0.191 0.000 1.161 79 A CA 2.061 54.261 52.037 0.272 0.000 0.662 79 A CB -0.744 18.372 19.000 0.193 0.000 0.799 79 A HN 0.594 nan 8.150 nan 0.000 0.466 80 K N -0.217 120.261 120.400 0.131 0.000 1.967 80 K HA -0.158 4.162 4.320 0.000 0.000 0.212 80 K C 1.533 178.197 176.600 0.106 0.000 1.044 80 K CA 1.585 57.926 56.287 0.090 0.000 0.942 80 K CB -0.248 32.289 32.500 0.062 0.000 0.726 80 K HN 0.417 nan 8.250 nan 0.000 0.440 81 D N -0.047 120.422 120.400 0.114 0.000 2.116 81 D HA -0.224 4.416 4.640 0.000 0.000 0.193 81 D C 1.627 178.039 176.300 0.186 0.000 0.998 81 D CA 0.949 55.019 54.000 0.117 0.000 0.836 81 D CB -0.417 40.441 40.800 0.097 0.000 0.951 81 D HN 0.413 nan 8.370 nan 0.000 0.449 82 W N 2.450 123.747 121.300 -0.006 0.000 2.361 82 W HA -0.203 4.457 4.660 -0.000 0.000 0.270 82 W C 1.997 178.506 176.519 -0.016 0.000 1.210 82 W CA 1.369 58.704 57.345 -0.016 0.000 1.174 82 W CB -0.141 29.303 29.460 -0.027 0.000 1.131 82 W HN 0.091 nan 8.180 nan 0.000 0.575 83 R N -2.680 117.862 120.500 0.071 0.000 2.476 83 R HA 0.273 4.613 4.340 0.000 0.000 0.276 83 R C 1.343 177.633 176.300 -0.016 0.000 0.941 83 R CA 1.029 57.090 56.100 -0.065 0.000 1.088 83 R CB -0.302 29.945 30.300 -0.088 0.000 1.216 83 R HN -0.127 nan 8.270 nan 0.000 0.533 84 T N -0.160 114.414 114.554 0.033 0.000 3.151 84 T HA 0.021 4.371 4.350 0.000 0.000 0.239 84 T C -0.065 174.657 174.700 0.036 0.000 0.979 84 T CA 0.220 62.337 62.100 0.028 0.000 1.194 84 T CB -0.103 68.786 68.868 0.035 0.000 0.982 84 T HN 0.233 nan 8.240 nan 0.000 0.428 85 D N 2.170 122.605 120.400 0.058 0.000 2.455 85 D HA -0.028 4.612 4.640 0.000 0.000 0.265 85 D C 1.070 177.400 176.300 0.050 0.000 1.284 85 D CA 0.121 54.154 54.000 0.055 0.000 0.944 85 D CB 0.492 41.332 40.800 0.067 0.000 1.121 85 D HN 0.184 nan 8.370 nan 0.000 0.525 86 R N 3.043 123.563 120.500 0.033 0.000 2.261 86 R HA -0.289 4.051 4.340 0.000 0.000 0.252 86 R C 2.283 178.603 176.300 0.033 0.000 1.116 86 R CA 2.529 58.644 56.100 0.025 0.000 0.942 86 R CB -0.281 30.030 30.300 0.019 0.000 0.932 86 R HN 0.565 nan 8.270 nan 0.000 0.441 87 M N -0.548 119.076 119.600 0.040 0.000 2.062 87 M HA -0.152 4.328 4.480 0.000 0.000 0.259 87 M C 2.210 178.553 176.300 0.071 0.000 1.076 87 M CA 1.298 56.625 55.300 0.045 0.000 1.122 87 M CB -0.354 32.269 32.600 0.038 0.000 1.312 87 M HN 0.073 nan 8.290 nan 0.000 0.412 88 L N 0.620 121.899 121.223 0.093 0.000 2.151 88 L HA -0.264 4.076 4.340 0.000 0.000 0.215 88 L C 2.357 179.365 176.870 0.230 0.000 1.084 88 L CA 1.892 56.832 54.840 0.166 0.000 0.764 88 L CB -0.686 41.483 42.059 0.183 0.000 0.891 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 R N -0.898 119.676 120.500 0.122 0.000 2.170 89 R HA -0.227 4.113 4.340 0.000 0.000 0.242 89 R C 1.942 178.257 176.300 0.025 0.000 1.145 89 R CA 1.498 57.621 56.100 0.039 0.000 0.984 89 R CB -0.246 30.056 30.300 0.002 0.000 0.869 89 R HN 0.348 nan 8.270 nan 0.000 0.455 90 K N 0.127 120.566 120.400 0.066 0.000 2.243 90 K HA 0.037 4.357 4.320 0.000 0.000 0.201 90 K C 0.184 176.842 176.600 0.096 0.000 1.051 90 K CA 0.310 56.629 56.287 0.053 0.000 0.970 90 K CB 0.096 32.622 32.500 0.043 0.000 0.755 90 K HN -0.009 nan 8.250 nan 0.000 0.465 91 L N 2.274 123.608 121.223 0.186 0.000 2.499 91 L HA 0.031 4.371 4.340 0.000 0.000 0.273 91 L C 0.017 177.080 176.870 0.321 0.000 1.195 91 L CA 0.604 55.591 54.840 0.244 0.000 0.882 91 L CB 0.122 42.344 42.059 0.272 0.000 1.133 91 L HN 0.072 nan 8.230 nan 0.000 0.483 92 E N 2.480 122.810 120.200 0.218 0.000 2.183 92 E HA 0.847 5.197 4.350 0.000 0.000 0.271 92 E C -0.574 176.182 176.600 0.260 0.000 0.919 92 E CA -0.669 55.841 56.400 0.183 0.000 0.781 92 E CB 2.115 31.859 29.700 0.074 0.000 1.140 92 E HN 0.736 nan 8.360 nan 0.000 0.402 93 A N 2.586 125.606 122.820 0.333 0.000 2.415 93 A HA 0.463 4.783 4.320 0.000 0.000 0.294 93 A C -2.016 175.777 177.584 0.348 0.000 1.019 93 A CA -0.764 51.458 52.037 0.307 0.000 0.603 93 A CB 0.849 19.994 19.000 0.243 0.000 1.382 93 A HN 0.462 nan 8.150 nan 0.000 0.483 94 L N 1.093 122.465 121.223 0.248 0.000 2.492 94 L HA 0.369 4.710 4.340 0.000 0.000 0.258 94 L C -1.519 175.457 176.870 0.176 0.000 1.028 94 L CA -0.515 54.446 54.840 0.203 0.000 0.900 94 L CB 1.218 43.346 42.059 0.114 0.000 1.191 94 L HN 0.612 nan 8.230 nan 0.000 0.459 95 L N 2.948 124.248 121.223 0.128 0.000 2.331 95 L HA 0.530 4.870 4.340 0.000 0.000 0.278 95 L C 0.603 177.516 176.870 0.073 0.000 1.106 95 L CA 0.341 55.232 54.840 0.086 0.000 0.824 95 L CB 1.158 43.149 42.059 -0.115 0.000 1.142 95 L HN 0.526 nan 8.230 nan 0.000 0.443 96 A N 3.698 126.581 122.820 0.106 0.000 2.303 96 A HA 0.794 5.114 4.320 0.000 0.000 0.320 96 A C -0.873 176.716 177.584 0.009 0.000 1.192 96 A CA -0.580 51.485 52.037 0.047 0.000 0.821 96 A CB 1.486 20.520 19.000 0.056 0.000 1.188 96 A HN 0.483 nan 8.150 nan 0.000 0.492 97 V N 1.557 121.447 119.914 -0.040 0.000 2.808 97 V HA 0.852 4.972 4.120 0.000 0.000 0.308 97 V C -0.557 175.523 176.094 -0.023 0.000 1.099 97 V CA 0.332 62.590 62.300 -0.069 0.000 0.920 97 V CB 1.920 33.608 31.823 -0.224 0.000 1.014 97 V HN 1.787 nan 8.190 nan 0.000 0.425 98 A N 5.081 127.895 122.820 -0.009 0.000 2.517 98 A HA 0.839 5.159 4.320 0.000 0.000 0.297 98 A C -1.198 176.371 177.584 -0.025 0.000 1.050 98 A CA -0.348 51.680 52.037 -0.015 0.000 0.694 98 A CB 1.730 20.719 19.000 -0.018 0.000 1.277 98 A HN 0.917 nan 8.150 nan 0.000 0.400 99 D N 0.711 121.073 120.400 -0.063 0.000 2.614 99 D HA 0.237 4.877 4.640 0.000 0.000 0.264 99 D C 0.553 176.714 176.300 -0.231 0.000 1.092 99 D CA 0.093 54.031 54.000 -0.104 0.000 1.071 99 D CB 0.737 41.486 40.800 -0.086 0.000 1.443 99 D HN 0.615 nan 8.370 nan 0.000 0.528 100 E N -0.028 119.972 120.200 -0.333 0.000 2.171 100 E HA -0.201 4.149 4.350 0.000 0.000 0.197 100 E C 1.323 177.601 176.600 -0.537 0.000 0.997 100 E CA 1.460 57.427 56.400 -0.721 0.000 0.810 100 E CB -0.511 28.839 29.700 -0.582 0.000 0.738 100 E HN 0.388 nan 8.360 nan 0.000 0.467 101 T N 0.671 115.052 114.554 -0.288 0.000 2.542 101 T HA 0.076 4.426 4.350 0.000 0.000 0.257 101 T C 0.807 175.413 174.700 -0.158 0.000 1.111 101 T CA 1.616 63.596 62.100 -0.199 0.000 1.203 101 T CB -0.178 68.570 68.868 -0.200 0.000 0.866 101 T HN 0.482 nan 8.240 nan 0.000 0.399 102 A N 0.036 122.779 122.820 -0.129 0.000 2.533 102 A HA 0.703 5.023 4.320 0.000 0.000 0.293 102 A C -1.123 176.428 177.584 -0.054 0.000 1.228 102 A CA -0.523 51.468 52.037 -0.076 0.000 0.689 102 A CB 1.222 20.191 19.000 -0.051 0.000 1.303 102 A HN 0.524 nan 8.150 nan 0.000 0.444 103 S N -0.696 114.989 115.700 -0.026 0.000 2.570 103 S HA 0.890 5.360 4.470 0.000 0.000 0.286 103 S C -0.690 173.908 174.600 -0.003 0.000 1.099 103 S CA -0.177 58.015 58.200 -0.013 0.000 0.913 103 S CB 1.213 64.408 63.200 -0.008 0.000 1.085 103 S HN 2.061 nan 8.310 nan 0.000 0.480 104 L N -1.552 119.670 121.223 -0.002 0.000 2.999 104 L HA 0.719 5.059 4.340 0.000 0.000 0.274 104 L C -1.877 174.993 176.870 0.000 0.000 1.044 104 L CA -1.459 53.383 54.840 0.003 0.000 0.943 104 L CB 0.982 43.048 42.059 0.012 0.000 1.522 104 L HN 0.669 nan 8.230 nan 0.000 0.400 105 I N 1.325 121.903 120.570 0.012 0.000 2.412 105 I HA 0.553 4.723 4.170 0.000 0.000 0.296 105 I C -0.970 175.174 176.117 0.044 0.000 0.987 105 I CA -0.553 60.763 61.300 0.025 0.000 1.180 105 I CB 1.937 39.954 38.000 0.028 0.000 1.340 105 I HN 0.355 nan 8.210 nan 0.000 0.455 106 I N 4.003 124.619 120.570 0.077 0.000 2.530 106 I HA 0.520 4.690 4.170 0.000 0.000 0.297 106 I C 0.171 176.462 176.117 0.290 0.000 1.011 106 I CA -0.233 61.165 61.300 0.163 0.000 1.107 106 I CB 2.205 40.296 38.000 0.151 0.000 1.285 106 I HN 0.606 nan 8.210 nan 0.000 0.436 107 T N 0.373 115.057 114.554 0.217 0.000 2.906 107 T HA 0.509 4.859 4.350 0.000 0.000 0.295 107 T C 1.057 175.370 174.700 -0.645 0.000 1.061 107 T CA -0.303 61.786 62.100 -0.018 0.000 1.000 107 T CB 1.591 70.413 68.868 -0.077 0.000 1.103 107 T HN 0.771 nan 8.240 nan 0.000 0.486 108 G N 1.568 109.553 108.800 -1.358 0.000 2.562 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.223 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.223 108 G C 1.149 175.507 174.900 -0.904 0.000 1.102 108 G CA 1.088 45.080 45.100 -1.845 0.000 0.742 108 G HN 0.907 nan 8.290 nan 0.000 0.587 109 N N 0.337 118.741 118.700 -0.493 0.000 2.520 109 N HA 0.090 4.830 4.740 0.000 0.000 0.185 109 N C 1.724 177.118 175.510 -0.193 0.000 1.068 109 N CA 0.387 53.274 53.050 -0.272 0.000 0.911 109 N CB -0.053 38.331 38.487 -0.172 0.000 0.961 109 N HN 0.474 nan 8.380 nan 0.000 0.446 110 G N 0.880 109.565 108.800 -0.191 0.000 2.175 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 110 G C -0.440 174.466 174.900 0.009 0.000 0.982 110 G CA -0.192 44.885 45.100 -0.039 0.000 0.641 110 G HN 0.260 nan 8.290 nan 0.000 0.527 111 D N -0.073 120.318 120.400 -0.015 0.000 2.362 111 D HA 0.492 5.132 4.640 0.000 0.000 0.242 111 D C 0.574 176.899 176.300 0.041 0.000 1.132 111 D CA 0.392 54.396 54.000 0.006 0.000 0.907 111 D CB 1.629 42.421 40.800 -0.013 0.000 1.195 111 D HN 0.517 nan 8.370 nan 0.000 0.429 112 V N 0.792 120.728 119.914 0.036 0.000 2.447 112 V HA 0.427 4.547 4.120 0.000 0.000 0.292 112 V C -0.270 175.842 176.094 0.029 0.000 1.021 112 V CA -0.903 61.423 62.300 0.044 0.000 0.850 112 V CB 1.567 33.420 31.823 0.050 0.000 1.005 112 V HN 0.199 nan 8.190 nan 0.000 0.426 113 V N 4.263 124.192 119.914 0.025 0.000 2.448 113 V HA 0.488 4.608 4.120 0.000 0.000 0.295 113 V C -0.245 175.858 176.094 0.014 0.000 1.025 113 V CA -0.433 61.877 62.300 0.016 0.000 0.859 113 V CB 1.850 33.679 31.823 0.010 0.000 0.988 113 V HN 0.981 nan 8.190 nan 0.000 0.431 114 Q N 6.588 126.395 119.800 0.013 0.000 2.431 114 Q HA 0.417 4.757 4.340 0.000 0.000 0.249 114 Q C -2.331 173.674 176.000 0.007 0.000 1.025 114 Q CA -1.652 54.158 55.803 0.010 0.000 0.835 114 Q CB 1.584 30.329 28.738 0.012 0.000 1.207 114 Q HN 0.595 nan 8.270 nan 0.000 0.490 115 P HA 0.006 nan 4.420 nan 0.000 0.271 115 P C 0.129 177.432 177.300 0.005 0.000 1.218 115 P CA 0.027 63.129 63.100 0.003 0.000 0.780 115 P CB 1.243 32.944 31.700 0.001 0.000 0.901 116 E N 1.767 121.969 120.200 0.004 0.000 2.330 116 E HA -0.258 4.092 4.350 0.000 0.000 0.239 116 E C 0.547 177.152 176.600 0.008 0.000 1.097 116 E CA 2.020 58.423 56.400 0.005 0.000 1.031 116 E CB -0.249 29.453 29.700 0.004 0.000 0.885 116 E HN 0.529 nan 8.360 nan 0.000 0.479 117 N N 0.216 118.921 118.700 0.009 0.000 2.610 117 N HA 0.047 4.787 4.740 0.000 0.000 0.307 117 N C -1.154 174.365 175.510 0.016 0.000 1.813 117 N CA 0.116 53.174 53.050 0.013 0.000 0.901 117 N CB 1.160 39.655 38.487 0.014 0.000 1.354 117 N HN 0.023 nan 8.380 nan 0.000 0.491 118 D N 0.747 121.155 120.400 0.013 0.000 2.837 118 D HA -0.188 4.452 4.640 0.000 0.000 0.230 118 D C -0.464 175.844 176.300 0.012 0.000 1.152 118 D CA 0.697 54.705 54.000 0.013 0.000 0.736 118 D CB -0.884 39.928 40.800 0.021 0.000 1.084 118 D HN 0.317 nan 8.370 nan 0.000 0.429 119 L N 0.662 121.890 121.223 0.008 0.000 2.287 119 L HA 0.549 4.889 4.340 0.000 0.000 0.287 119 L C -0.389 176.480 176.870 -0.001 0.000 1.022 119 L CA -0.463 54.380 54.840 0.004 0.000 0.814 119 L CB 1.022 43.083 42.059 0.003 0.000 1.217 119 L HN 0.049 nan 8.230 nan 0.000 0.420 120 I N 4.817 125.386 120.570 -0.003 0.000 2.509 120 I HA 0.762 4.932 4.170 0.000 0.000 0.293 120 I C -0.344 175.766 176.117 -0.012 0.000 1.020 120 I CA -0.751 60.546 61.300 -0.005 0.000 1.088 120 I CB 2.069 40.069 38.000 0.001 0.000 1.267 120 I HN 0.732 nan 8.210 nan 0.000 0.430 121 A N 7.651 130.459 122.820 -0.019 0.000 2.872 121 A HA 0.633 4.953 4.320 0.000 0.000 0.305 121 A C -0.680 176.882 177.584 -0.037 0.000 1.171 121 A CA -0.385 51.633 52.037 -0.030 0.000 0.782 121 A CB 0.325 19.300 19.000 -0.041 0.000 1.329 121 A HN 0.709 nan 8.150 nan 0.000 0.432 122 I N -0.565 119.990 120.570 -0.025 0.000 2.750 122 I HA 0.989 5.159 4.170 0.000 0.000 0.308 122 I C 0.444 176.544 176.117 -0.028 0.000 1.016 122 I CA -0.319 60.967 61.300 -0.023 0.000 1.098 122 I CB 2.095 40.096 38.000 0.001 0.000 1.279 122 I HN 1.392 nan 8.210 nan 0.000 0.454 123 G N 2.823 111.604 108.800 -0.032 0.000 2.555 123 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 123 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 123 G C 0.269 175.145 174.900 -0.039 0.000 1.275 123 G CA -0.143 44.939 45.100 -0.031 0.000 0.871 123 G HN 1.331 nan 8.290 nan 0.000 0.603 124 S N -1.085 114.607 115.700 -0.014 0.000 2.419 124 S HA 0.070 4.540 4.470 0.000 0.000 0.235 124 S C 2.202 176.825 174.600 0.039 0.000 1.019 124 S CA 2.073 60.286 58.200 0.022 0.000 0.982 124 S CB -0.104 63.143 63.200 0.079 0.000 0.789 124 S HN 2.173 nan 8.310 nan 0.000 0.490 125 G N 0.196 109.024 108.800 0.047 0.000 3.088 125 G HA2 0.445 4.405 3.960 0.000 0.000 0.217 125 G HA3 0.445 4.405 3.960 0.000 0.000 0.217 125 G C 1.138 175.961 174.900 -0.128 0.000 1.159 125 G CA 0.187 45.333 45.100 0.076 0.000 0.760 125 G HN 0.578 nan 8.290 nan 0.000 0.550 126 G N 2.267 110.980 108.800 -0.145 0.000 2.631 126 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 126 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 126 G C 0.043 174.819 174.900 -0.207 0.000 1.214 126 G CA 1.426 46.443 45.100 -0.140 0.000 0.785 126 G HN 0.394 nan 8.290 nan 0.000 0.596 127 P HA -0.093 nan 4.420 nan 0.000 0.218 127 P C 1.166 178.300 177.300 -0.276 0.000 1.148 127 P CA 1.072 63.974 63.100 -0.328 0.000 0.822 127 P CB -0.130 31.340 31.700 -0.383 0.000 0.784 128 Y N -0.240 120.068 120.300 0.013 0.000 2.293 128 Y HA 0.003 4.553 4.550 0.000 0.000 0.291 128 Y C 2.551 178.456 175.900 0.008 0.000 1.137 128 Y CA 0.452 58.559 58.100 0.013 0.000 1.202 128 Y CB -1.871 36.599 38.460 0.017 0.000 0.990 128 Y HN -0.083 nan 8.280 nan 0.000 0.537 129 A N 0.101 122.959 122.820 0.063 0.000 1.873 129 A HA -0.247 4.073 4.320 0.000 0.000 0.215 129 A C 2.279 179.871 177.584 0.013 0.000 1.186 129 A CA 1.651 53.711 52.037 0.037 0.000 0.616 129 A CB -0.877 18.127 19.000 0.007 0.000 0.823 129 A HN 0.501 nan 8.150 nan 0.000 0.442 130 Q N -0.344 119.447 119.800 -0.015 0.000 2.061 130 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 130 Q C 2.163 178.167 176.000 0.005 0.000 0.984 130 Q CA 1.975 57.769 55.803 -0.014 0.000 0.846 130 Q CB -0.388 28.329 28.738 -0.035 0.000 0.902 130 Q HN 0.585 nan 8.270 nan 0.000 0.421 131 A N 0.625 123.457 122.820 0.019 0.000 1.908 131 A HA -0.134 4.186 4.320 0.000 0.000 0.218 131 A C 2.258 179.865 177.584 0.038 0.000 1.181 131 A CA 1.849 53.908 52.037 0.037 0.000 0.627 131 A CB -0.979 18.062 19.000 0.067 0.000 0.818 131 A HN 0.587 nan 8.150 nan 0.000 0.445 132 A N -0.519 122.329 122.820 0.047 0.000 1.929 132 A HA 0.299 4.619 4.320 0.000 0.000 0.216 132 A C 2.454 180.052 177.584 0.023 0.000 1.176 132 A CA 1.718 53.778 52.037 0.039 0.000 0.628 132 A CB -0.833 18.196 19.000 0.048 0.000 0.816 132 A HN 0.951 nan 8.150 nan 0.000 0.444 133 A N 0.075 122.905 122.820 0.016 0.000 1.873 133 A HA -0.106 4.214 4.320 0.000 0.000 0.215 133 A C 2.174 179.764 177.584 0.009 0.000 1.186 133 A CA 1.901 53.943 52.037 0.008 0.000 0.616 133 A CB -0.470 18.531 19.000 0.001 0.000 0.823 133 A HN 0.475 nan 8.150 nan 0.000 0.442 134 R N 0.079 120.585 120.500 0.010 0.000 2.083 134 R HA -0.123 4.217 4.340 0.000 0.000 0.237 134 R C 2.209 178.517 176.300 0.012 0.000 1.137 134 R CA 2.024 58.130 56.100 0.010 0.000 0.951 134 R CB -0.756 29.550 30.300 0.010 0.000 0.851 134 R HN 0.420 nan 8.270 nan 0.000 0.434 135 A N 0.590 123.419 122.820 0.015 0.000 1.849 135 A HA -0.204 4.116 4.320 0.000 0.000 0.217 135 A C 2.014 179.605 177.584 0.012 0.000 1.202 135 A CA 1.780 53.826 52.037 0.015 0.000 0.629 135 A CB -1.015 17.996 19.000 0.019 0.000 0.834 135 A HN 0.308 nan 8.150 nan 0.000 0.447 136 L N -1.181 120.050 121.223 0.012 0.000 1.997 136 L HA -0.204 4.136 4.340 0.000 0.000 0.216 136 L C 2.459 179.334 176.870 0.009 0.000 1.074 136 L CA 1.943 56.789 54.840 0.010 0.000 0.763 136 L CB -1.193 40.871 42.059 0.008 0.000 0.890 136 L HN 0.437 nan 8.230 nan 0.000 0.434 137 L N -0.768 120.460 121.223 0.009 0.000 2.187 137 L HA -0.206 4.134 4.340 0.000 0.000 0.213 137 L C 2.223 179.099 176.870 0.009 0.000 1.100 137 L CA 1.685 56.531 54.840 0.009 0.000 0.765 137 L CB -0.454 41.611 42.059 0.010 0.000 0.904 137 L HN 0.398 nan 8.230 nan 0.000 0.437 138 E N -1.855 118.350 120.200 0.009 0.000 2.460 138 E HA 0.103 4.453 4.350 0.000 0.000 0.200 138 E C 0.619 177.224 176.600 0.007 0.000 1.011 138 E CA 0.083 56.488 56.400 0.008 0.000 0.912 138 E CB 0.270 29.975 29.700 0.008 0.000 0.953 138 E HN 0.458 nan 8.360 nan 0.000 0.494 139 N N 0.698 119.402 118.700 0.008 0.000 2.194 139 N HA 0.041 4.781 4.740 0.000 0.000 0.231 139 N C -0.486 175.028 175.510 0.006 0.000 1.247 139 N CA 0.370 53.424 53.050 0.007 0.000 0.884 139 N CB 1.648 40.139 38.487 0.008 0.000 1.146 139 N HN 0.076 nan 8.380 nan 0.000 0.516 140 T N -2.842 111.716 114.554 0.006 0.000 2.840 140 T HA 0.313 4.663 4.350 0.000 0.000 0.317 140 T C -0.012 174.691 174.700 0.006 0.000 1.401 140 T CA -0.541 61.562 62.100 0.006 0.000 1.028 140 T CB 2.238 71.110 68.868 0.006 0.000 1.317 140 T HN -0.311 nan 8.240 nan 0.000 0.495 141 E N 0.900 121.103 120.200 0.005 0.000 2.476 141 E HA 0.263 4.613 4.350 0.000 0.000 0.191 141 E C 0.792 177.396 176.600 0.008 0.000 1.064 141 E CA -0.159 56.244 56.400 0.006 0.000 0.866 141 E CB -0.264 29.439 29.700 0.004 0.000 0.952 141 E HN 0.583 nan 8.360 nan 0.000 0.492 142 L N 1.431 122.658 121.223 0.007 0.000 2.498 142 L HA -0.070 4.270 4.340 0.000 0.000 0.293 142 L C 1.057 177.933 176.870 0.010 0.000 1.271 142 L CA 0.309 55.152 54.840 0.005 0.000 0.831 142 L CB -0.076 41.984 42.059 0.002 0.000 1.091 142 L HN 0.028 nan 8.230 nan 0.000 0.535 143 S N 0.210 115.914 115.700 0.006 0.000 2.646 143 S HA 0.457 4.927 4.470 0.000 0.000 0.276 143 S C 0.907 175.509 174.600 0.002 0.000 1.222 143 S CA -0.356 57.852 58.200 0.014 0.000 1.014 143 S CB 1.715 64.916 63.200 0.003 0.000 0.991 143 S HN 0.697 nan 8.310 nan 0.000 0.533 144 A N 1.806 124.640 122.820 0.023 0.000 1.940 144 A HA -0.236 4.084 4.320 0.000 0.000 0.221 144 A C 2.254 179.824 177.584 -0.023 0.000 1.190 144 A CA 2.114 54.162 52.037 0.018 0.000 0.647 144 A CB -0.939 18.100 19.000 0.066 0.000 0.821 144 A HN 0.963 nan 8.150 nan 0.000 0.457 145 R N -0.452 120.012 120.500 -0.060 0.000 2.062 145 R HA -0.109 4.231 4.340 0.000 0.000 0.229 145 R C 2.040 178.300 176.300 -0.067 0.000 1.128 145 R CA 1.570 57.621 56.100 -0.080 0.000 0.960 145 R CB -0.350 29.879 30.300 -0.118 0.000 0.855 145 R HN 0.638 nan 8.270 nan 0.000 0.432 146 E N 0.358 120.527 120.200 -0.052 0.000 2.160 146 E HA -0.196 4.154 4.350 0.000 0.000 0.195 146 E C 1.925 178.504 176.600 -0.036 0.000 0.991 146 E CA 1.128 57.505 56.400 -0.039 0.000 0.810 146 E CB 0.034 29.719 29.700 -0.024 0.000 0.742 146 E HN 0.320 nan 8.360 nan 0.000 0.466 147 I N 0.978 121.530 120.570 -0.030 0.000 2.072 147 I HA -0.254 3.916 4.170 0.000 0.000 0.235 147 I C 2.550 178.642 176.117 -0.041 0.000 1.058 147 I CA 1.378 62.664 61.300 -0.024 0.000 1.320 147 I CB -1.547 36.446 38.000 -0.012 0.000 1.047 147 I HN 0.059 nan 8.210 nan 0.000 0.397 148 A N 0.298 123.086 122.820 -0.053 0.000 1.927 148 A HA -0.259 4.061 4.320 0.000 0.000 0.220 148 A C 2.241 179.744 177.584 -0.135 0.000 1.185 148 A CA 1.911 53.901 52.037 -0.079 0.000 0.639 148 A CB -0.631 18.321 19.000 -0.079 0.000 0.820 148 A HN 0.470 nan 8.150 nan 0.000 0.451 149 E N -0.076 120.035 120.200 -0.148 0.000 2.012 149 E HA -0.192 4.158 4.350 0.000 0.000 0.197 149 E C 2.092 178.609 176.600 -0.138 0.000 1.007 149 E CA 1.629 57.900 56.400 -0.215 0.000 0.816 149 E CB -0.373 29.249 29.700 -0.130 0.000 0.762 149 E HN 0.690 nan 8.360 nan 0.000 0.451 150 K N 0.454 120.821 120.400 -0.056 0.000 2.063 150 K HA -0.145 4.175 4.320 0.000 0.000 0.208 150 K C 2.175 178.775 176.600 -0.000 0.000 1.048 150 K CA 1.338 57.621 56.287 -0.007 0.000 0.928 150 K CB -0.229 32.272 32.500 0.001 0.000 0.713 150 K HN 0.086 nan 8.250 nan 0.000 0.442 151 A N 1.608 124.417 122.820 -0.019 0.000 1.883 151 A HA -0.189 4.131 4.320 0.000 0.000 0.217 151 A C 2.154 179.738 177.584 -0.001 0.000 1.186 151 A CA 1.326 53.362 52.037 -0.003 0.000 0.624 151 A CB -0.761 18.231 19.000 -0.013 0.000 0.822 151 A HN 0.243 nan 8.150 nan 0.000 0.444 152 L N -0.646 120.544 121.223 -0.055 0.000 2.012 152 L HA -0.252 4.088 4.340 0.000 0.000 0.210 152 L C 2.186 179.079 176.870 0.040 0.000 1.073 152 L CA 2.003 56.811 54.840 -0.054 0.000 0.748 152 L CB -0.537 41.368 42.059 -0.256 0.000 0.891 152 L HN 0.378 nan 8.230 nan 0.000 0.431 153 D N -0.196 120.257 120.400 0.087 0.000 2.097 153 D HA -0.201 4.439 4.640 0.000 0.000 0.195 153 D C 2.207 178.589 176.300 0.137 0.000 0.989 153 D CA 1.077 55.191 54.000 0.191 0.000 0.827 153 D CB -0.112 40.835 40.800 0.245 0.000 0.966 153 D HN 0.169 nan 8.370 nan 0.000 0.456 154 I N 1.284 121.914 120.570 0.099 0.000 2.145 154 I HA -0.301 3.869 4.170 0.000 0.000 0.244 154 I C 2.415 178.583 176.117 0.086 0.000 1.075 154 I CA 1.114 62.467 61.300 0.087 0.000 1.332 154 I CB -1.384 36.660 38.000 0.073 0.000 1.033 154 I HN -0.082 nan 8.210 nan 0.000 0.410 155 A N 1.191 124.067 122.820 0.094 0.000 1.834 155 A HA -0.171 4.149 4.320 0.000 0.000 0.216 155 A C 2.522 180.142 177.584 0.060 0.000 1.203 155 A CA 2.280 54.398 52.037 0.134 0.000 0.621 155 A CB -1.593 17.478 19.000 0.118 0.000 0.841 155 A HN 0.434 nan 8.150 nan 0.000 0.446 156 G N -0.848 107.919 108.800 -0.055 0.000 2.516 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 156 G C 1.051 175.913 174.900 -0.064 0.000 1.107 156 G CA 1.336 46.307 45.100 -0.215 0.000 0.747 156 G HN 0.515 nan 8.290 nan 0.000 0.567 157 D N -0.064 120.374 120.400 0.063 0.000 2.213 157 D HA 0.010 4.650 4.640 0.000 0.000 0.205 157 D C 2.330 178.633 176.300 0.005 0.000 0.961 157 D CA 0.241 54.317 54.000 0.127 0.000 0.853 157 D CB 0.228 41.109 40.800 0.135 0.000 0.967 157 D HN 0.249 nan 8.370 nan 0.000 0.496 158 I N 0.205 120.735 120.570 -0.067 0.000 2.729 158 I HA -0.017 4.153 4.170 0.000 0.000 0.256 158 I C 1.111 177.090 176.117 -0.230 0.000 1.115 158 I CA 0.130 61.292 61.300 -0.229 0.000 1.446 158 I CB -0.708 36.989 38.000 -0.505 0.000 1.176 158 I HN -0.043 nan 8.210 nan 0.000 0.446 159 C N 2.375 121.618 119.300 -0.096 0.000 2.555 159 C HA 0.190 4.650 4.460 0.000 0.000 0.385 159 C C 2.002 176.980 174.990 -0.020 0.000 1.296 159 C CA -0.494 58.547 59.018 0.038 0.000 1.757 159 C CB -0.851 27.029 27.740 0.232 0.000 2.445 159 C HN 0.292 nan 8.230 nan 0.000 0.571 160 I N 4.871 125.370 120.570 -0.118 0.000 2.916 160 I HA -0.024 4.146 4.170 0.000 0.000 0.267 160 I C 0.903 176.789 176.117 -0.385 0.000 1.263 160 I CA 1.395 62.526 61.300 -0.282 0.000 1.471 160 I CB -0.315 37.431 38.000 -0.424 0.000 1.089 160 I HN 0.779 nan 8.210 nan 0.000 0.468 161 Y N -1.045 119.277 120.300 0.037 0.000 2.507 161 Y HA 0.312 4.862 4.550 0.000 0.000 0.254 161 Y C 0.667 176.580 175.900 0.022 0.000 1.171 161 Y CA -0.340 57.777 58.100 0.029 0.000 1.238 161 Y CB 0.047 38.526 38.460 0.033 0.000 1.148 161 Y HN -0.139 nan 8.280 nan 0.000 0.525 162 T N 1.255 115.874 114.554 0.109 0.000 2.861 162 T HA 0.345 4.695 4.350 0.000 0.000 0.287 162 T C -0.307 174.381 174.700 -0.020 0.000 1.003 162 T CA -0.910 61.223 62.100 0.056 0.000 0.977 162 T CB 1.526 70.430 68.868 0.060 0.000 0.996 162 T HN 0.243 nan 8.240 nan 0.000 0.448 163 N N 0.591 119.270 118.700 -0.034 0.000 2.938 163 N HA 0.362 5.102 4.740 0.000 0.000 0.335 163 N C -0.268 175.078 175.510 -0.274 0.000 1.358 163 N CA -0.679 52.342 53.050 -0.050 0.000 0.812 163 N CB 0.176 38.701 38.487 0.064 0.000 1.233 163 N HN 0.531 nan 8.380 nan 0.000 0.593 164 H N -2.459 116.601 119.070 -0.017 0.000 2.528 164 H HA 0.339 4.895 4.556 0.000 0.000 0.282 164 H C -1.208 173.872 175.328 -0.412 0.000 1.097 164 H CA -0.651 55.282 56.048 -0.191 0.000 1.121 164 H CB -0.315 29.373 29.762 -0.122 0.000 1.590 164 H HN 0.389 nan 8.280 nan 0.000 0.553 165 F N 2.670 122.466 119.950 -0.257 0.000 2.420 165 F HA 0.306 4.833 4.527 0.000 0.000 0.352 165 F C -0.294 175.389 175.800 -0.195 0.000 1.108 165 F CA -0.538 57.338 58.000 -0.207 0.000 1.162 165 F CB 0.381 39.341 39.000 -0.066 0.000 1.118 165 F HN 0.152 nan 8.300 nan 0.000 0.510 166 H N 2.965 121.691 119.070 -0.573 0.000 2.670 166 H HA 0.493 5.049 4.556 0.000 0.000 0.361 166 H C -0.755 174.266 175.328 -0.511 0.000 1.169 166 H CA -1.276 54.545 56.048 -0.378 0.000 1.198 166 H CB 1.928 31.563 29.762 -0.212 0.000 1.700 166 H HN 0.481 nan 8.280 nan 0.000 0.542 167 T N 2.961 117.471 114.554 -0.075 0.000 3.089 167 T HA 0.317 4.667 4.350 0.000 0.000 0.340 167 T C -0.085 174.596 174.700 -0.031 0.000 1.008 167 T CA -0.474 61.590 62.100 -0.060 0.000 1.096 167 T CB -0.128 68.770 68.868 0.049 0.000 1.024 167 T HN 0.201 nan 8.240 nan 0.000 0.477 168 I N 2.518 123.058 120.570 -0.050 0.000 2.428 168 I HA 0.484 4.654 4.170 0.000 0.000 0.296 168 I C 0.308 176.403 176.117 -0.037 0.000 0.985 168 I CA -0.504 60.764 61.300 -0.052 0.000 1.260 168 I CB 1.011 38.968 38.000 -0.071 0.000 1.389 168 I HN 0.310 nan 8.210 nan 0.000 0.484 169 E N 4.911 125.092 120.200 -0.032 0.000 2.316 169 E HA 0.308 4.658 4.350 0.000 0.000 0.254 169 E C -0.739 175.850 176.600 -0.020 0.000 0.902 169 E CA -0.406 55.979 56.400 -0.024 0.000 0.801 169 E CB 1.955 31.640 29.700 -0.024 0.000 1.270 169 E HN 0.598 nan 8.360 nan 0.000 0.414 170 E N 1.995 122.184 120.200 -0.018 0.000 2.790 170 E HA 0.627 4.977 4.350 0.000 0.000 0.256 170 E C -1.004 175.619 176.600 0.037 0.000 1.246 170 E CA -0.792 55.604 56.400 -0.006 0.000 1.041 170 E CB 0.839 30.510 29.700 -0.048 0.000 1.272 170 E HN 0.148 nan 8.360 nan 0.000 0.603 171 L N 0.676 121.958 121.223 0.098 0.000 3.055 171 L HA 0.218 4.558 4.340 0.000 0.000 0.261 171 L C -1.691 175.372 176.870 0.321 0.000 0.939 171 L CA 0.133 55.063 54.840 0.151 0.000 1.091 171 L CB 1.513 43.630 42.059 0.097 0.000 1.690 171 L HN 0.378 nan 8.230 nan 0.000 0.520 172 S N 3.312 119.198 115.700 0.310 0.000 2.525 172 S HA 0.732 5.202 4.470 0.000 0.000 0.290 172 S C -0.213 174.575 174.600 0.312 0.000 1.152 172 S CA 0.111 58.513 58.200 0.336 0.000 1.072 172 S CB 1.208 64.564 63.200 0.259 0.000 1.027 172 S HN 0.723 nan 8.310 nan 0.000 0.500 173 Y N 0.281 120.563 120.300 -0.029 0.000 3.042 173 Y HA 0.524 5.074 4.550 0.000 0.000 0.230 173 Y C -0.225 175.639 175.900 -0.060 0.000 1.107 173 Y CA -0.950 57.132 58.100 -0.031 0.000 1.346 173 Y CB -0.395 38.057 38.460 -0.014 0.000 1.421 173 Y HN 0.483 nan 8.280 nan 0.000 0.438 174 K N 0.000 119.953 120.400 -0.744 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 55.997 56.287 -0.483 0.000 0.838 174 K CB 0.000 32.324 32.500 -0.293 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543