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 2bfz_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGXXX XXXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGXL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.733 174.700 0.054 0.000 1.109 33 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 33 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 34 V N 3.830 123.809 119.914 0.108 0.000 2.577 34 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 34 V C -0.653 175.525 176.094 0.139 0.000 1.042 34 V CA -0.920 61.467 62.300 0.145 0.000 0.872 34 V CB 1.820 33.694 31.823 0.085 0.000 0.998 34 V HN 0.905 nan 8.190 nan 0.000 0.423 35 I N 3.851 124.517 120.570 0.160 0.000 2.433 35 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 35 I C -0.594 175.563 176.117 0.066 0.000 1.001 35 I CA 0.011 61.361 61.300 0.083 0.000 1.119 35 I CB 1.522 39.541 38.000 0.033 0.000 1.289 35 I HN 0.567 nan 8.210 nan 0.000 0.438 36 K N 4.531 124.955 120.400 0.041 0.000 2.400 36 K HA 0.464 4.784 4.320 -0.000 0.000 0.246 36 K C -0.919 175.692 176.600 0.019 0.000 0.995 36 K CA -1.054 55.256 56.287 0.038 0.000 0.840 36 K CB 1.505 34.029 32.500 0.041 0.000 1.293 36 K HN 0.821 nan 8.250 nan 0.000 0.445 37 N N 0.468 119.181 118.700 0.020 0.000 2.463 37 N HA 0.018 4.758 4.740 -0.000 0.000 0.270 37 N C 0.308 175.825 175.510 0.011 0.000 1.205 37 N CA -0.144 52.912 53.050 0.010 0.000 0.974 37 N CB 0.539 39.033 38.487 0.012 0.000 1.197 37 N HN 0.423 nan 8.380 nan 0.000 0.504 38 E N -0.245 119.958 120.200 0.005 0.000 2.130 38 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 38 E C 1.369 177.974 176.600 0.007 0.000 0.998 38 E CA 2.438 58.841 56.400 0.005 0.000 0.806 38 E CB -0.887 28.814 29.700 0.001 0.000 0.738 38 E HN 0.847 nan 8.360 nan 0.000 0.459 39 T N -2.284 112.275 114.554 0.009 0.000 2.985 39 T HA 0.174 4.523 4.350 -0.000 0.000 0.266 39 T C 1.761 176.469 174.700 0.013 0.000 1.076 39 T CA 0.686 62.792 62.100 0.009 0.000 1.135 39 T CB -0.126 68.747 68.868 0.008 0.000 0.890 39 T HN 0.400 nan 8.240 nan 0.000 0.480 40 G N 1.332 110.144 108.800 0.020 0.000 2.175 40 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 40 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 40 G C 0.972 175.894 174.900 0.037 0.000 0.982 40 G CA 0.749 45.865 45.100 0.027 0.000 0.641 40 G HN 0.795 nan 8.290 nan 0.000 0.527 41 T N -1.317 113.259 114.554 0.036 0.000 3.129 41 T HA 0.606 4.955 4.350 -0.000 0.000 0.251 41 T C 0.738 175.485 174.700 0.079 0.000 1.117 41 T CA 0.768 62.897 62.100 0.049 0.000 1.034 41 T CB 0.275 69.163 68.868 0.034 0.000 0.968 41 T HN 0.631 nan 8.240 nan 0.000 0.526 42 I N 1.750 122.363 120.570 0.072 0.000 2.610 42 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 42 I C -0.823 175.344 176.117 0.084 0.000 1.163 42 I CA -0.848 60.504 61.300 0.087 0.000 1.044 42 I CB 2.391 40.428 38.000 0.061 0.000 1.251 42 I HN 0.228 nan 8.210 nan 0.000 0.424 43 S N 6.037 121.805 115.700 0.113 0.000 2.569 43 S HA 0.858 5.328 4.470 -0.000 0.000 0.280 43 S C -1.135 173.562 174.600 0.163 0.000 1.111 43 S CA -0.694 57.577 58.200 0.117 0.000 0.887 43 S CB 2.616 65.881 63.200 0.109 0.000 1.095 43 S HN 0.380 nan 8.310 nan 0.000 0.476 44 I N 2.406 123.088 120.570 0.187 0.000 2.512 44 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 44 I C -0.127 176.237 176.117 0.412 0.000 1.069 44 I CA 0.219 61.691 61.300 0.286 0.000 1.056 44 I CB 2.196 40.326 38.000 0.217 0.000 1.229 44 I HN 0.974 nan 8.210 nan 0.000 0.429 48 L N 2.018 122.960 121.223 -0.468 0.000 2.253 48 L HA 0.247 4.587 4.340 -0.000 0.000 0.205 48 L C 0.068 176.778 176.870 -0.267 0.000 1.078 48 L CA 1.060 55.730 54.840 -0.283 0.000 0.805 48 L CB 0.112 42.031 42.059 -0.235 0.000 0.963 48 L HN 0.795 nan 8.230 nan 0.000 0.459 49 N N -2.944 115.561 118.700 -0.324 0.000 3.356 49 N HA 0.032 4.772 4.740 -0.000 0.000 0.246 49 N C 0.111 175.514 175.510 -0.178 0.000 1.480 49 N CA -0.452 52.477 53.050 -0.202 0.000 0.877 49 N CB 0.407 38.844 38.487 -0.084 0.000 1.431 49 N HN -0.157 nan 8.380 nan 0.000 0.500 50 K N -0.263 120.119 120.400 -0.031 0.000 2.037 50 K HA -0.338 3.982 4.320 -0.000 0.000 0.229 50 K C 0.153 176.828 176.600 0.126 0.000 1.040 50 K CA 2.312 58.636 56.287 0.062 0.000 0.981 50 K CB -0.838 31.731 32.500 0.116 0.000 0.749 50 K HN 0.569 nan 8.250 nan 0.000 0.451 51 N N 0.318 119.078 118.700 0.101 0.000 2.203 51 N HA 0.138 4.878 4.740 -0.000 0.000 0.207 51 N C -0.841 174.702 175.510 0.056 0.000 1.130 51 N CA 0.080 53.203 53.050 0.122 0.000 0.861 51 N CB 1.150 39.705 38.487 0.113 0.000 1.005 51 N HN 0.034 nan 8.380 nan 0.000 0.507 52 V N 1.336 121.194 119.914 -0.094 0.000 2.409 52 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 52 V C -0.927 175.140 176.094 -0.044 0.000 1.020 52 V CA -0.752 61.470 62.300 -0.130 0.000 0.848 52 V CB 1.172 32.720 31.823 -0.459 0.000 0.990 52 V HN 0.055 nan 8.190 nan 0.000 0.430 53 W N 2.633 123.869 121.300 -0.106 0.000 2.864 53 W HA 0.759 5.418 4.660 -0.002 0.000 0.343 53 W C -0.682 175.811 176.519 -0.043 0.000 1.109 53 W CA -0.881 56.448 57.345 -0.026 0.000 1.192 53 W CB 1.802 31.308 29.460 0.078 0.000 1.426 53 W HN 0.263 nan 8.180 nan 0.000 0.529 54 V N 2.447 122.479 119.914 0.198 0.000 2.398 54 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 54 V C -0.389 175.790 176.094 0.142 0.000 1.026 54 V CA -0.873 61.465 62.300 0.063 0.000 0.868 54 V CB 0.716 32.538 31.823 -0.001 0.000 0.982 54 V HN 0.578 nan 8.190 nan 0.000 0.443 55 H N 1.328 120.457 119.070 0.099 0.000 2.472 55 H HA 0.834 5.390 4.556 -0.001 0.000 0.338 55 H C -0.614 174.760 175.328 0.077 0.000 1.133 55 H CA -0.753 55.351 56.048 0.093 0.000 1.216 55 H CB 1.602 31.403 29.762 0.066 0.000 1.497 55 H HN 0.467 nan 8.280 nan 0.000 0.500 56 T N 3.370 118.086 114.554 0.270 0.000 2.921 56 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 56 T C -0.909 173.936 174.700 0.242 0.000 1.013 56 T CA -0.852 61.383 62.100 0.225 0.000 0.990 56 T CB 1.349 70.312 68.868 0.158 0.000 1.023 56 T HN 0.691 nan 8.240 nan 0.000 0.447 57 E N 1.789 122.165 120.200 0.294 0.000 2.238 57 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 57 E C -0.876 175.955 176.600 0.386 0.000 0.887 57 E CA -0.681 55.903 56.400 0.307 0.000 0.769 57 E CB 1.718 31.626 29.700 0.346 0.000 1.187 57 E HN 0.428 nan 8.360 nan 0.000 0.416 58 L N 1.878 123.233 121.223 0.219 0.000 2.289 58 L HA 0.780 5.119 4.340 -0.000 0.000 0.285 58 L C 0.577 177.347 176.870 -0.167 0.000 1.049 58 L CA -0.475 54.417 54.840 0.086 0.000 0.804 58 L CB 1.297 43.372 42.059 0.027 0.000 1.195 58 L HN 0.626 nan 8.230 nan 0.000 0.428 67 V N 4.878 124.692 119.914 -0.167 0.000 2.370 67 V HA 0.559 4.679 4.120 -0.000 0.000 0.283 67 V C -1.984 174.179 176.094 0.115 0.000 1.023 67 V CA -1.485 60.774 62.300 -0.069 0.000 0.857 67 V CB 1.764 33.517 31.823 -0.116 0.000 0.985 67 V HN 0.747 nan 8.190 nan 0.000 0.443 68 P HA 0.275 nan 4.420 nan 0.000 0.278 68 P C -0.712 176.932 177.300 0.574 0.000 1.238 68 P CA -0.251 63.047 63.100 0.329 0.000 0.794 68 P CB 1.677 33.505 31.700 0.213 0.000 0.955 69 S N 2.105 118.128 115.700 0.537 0.000 2.571 69 S HA 0.432 4.901 4.470 -0.000 0.000 0.284 69 S C -0.633 174.044 174.600 0.129 0.000 1.128 69 S CA -0.725 57.704 58.200 0.382 0.000 0.970 69 S CB 0.401 63.697 63.200 0.161 0.000 1.039 69 S HN 0.295 nan 8.310 nan 0.000 0.485 70 N N 1.607 120.282 118.700 -0.042 0.000 2.482 70 N HA 0.811 5.551 4.740 -0.000 0.000 0.279 70 N C 0.113 175.458 175.510 -0.275 0.000 1.182 70 N CA -0.329 52.648 53.050 -0.122 0.000 0.969 70 N CB 1.629 40.049 38.487 -0.111 0.000 1.201 70 N HN 0.845 nan 8.380 nan 0.000 0.523 71 G N -0.744 107.714 108.800 -0.570 0.000 2.550 71 G HA2 0.555 4.515 3.960 -0.000 0.000 0.293 71 G HA3 0.555 4.515 3.960 -0.000 0.000 0.293 71 G C -1.743 172.707 174.900 -0.750 0.000 1.402 71 G CA -0.566 44.078 45.100 -0.760 0.000 0.784 71 G HN 0.316 nan 8.290 nan 0.000 0.482 72 L N -0.279 120.727 121.223 -0.362 0.000 2.341 72 L HA 0.746 5.086 4.340 -0.000 0.000 0.267 72 L C -0.637 176.268 176.870 0.059 0.000 1.009 72 L CA -1.245 53.518 54.840 -0.128 0.000 0.819 72 L CB 2.366 44.373 42.059 -0.087 0.000 1.323 72 L HN 0.286 nan 8.230 nan 0.000 0.425 73 V N 3.647 123.617 119.914 0.093 0.000 2.407 73 V HA 0.411 4.530 4.120 -0.000 0.000 0.291 73 V C -0.260 175.804 176.094 -0.050 0.000 1.018 73 V CA -0.397 61.930 62.300 0.045 0.000 0.842 73 V CB 1.800 33.666 31.823 0.073 0.000 0.996 73 V HN 0.468 nan 8.190 nan 0.000 0.426 74 L N 4.109 125.251 121.223 -0.135 0.000 2.287 74 L HA 0.547 4.887 4.340 -0.000 0.000 0.287 74 L C -0.014 176.705 176.870 -0.252 0.000 1.022 74 L CA -0.475 54.277 54.840 -0.146 0.000 0.814 74 L CB 1.464 43.457 42.059 -0.110 0.000 1.217 74 L HN 0.535 nan 8.230 nan 0.000 0.420 75 N N 2.378 120.916 118.700 -0.271 0.000 2.437 75 N HA 0.241 4.981 4.740 -0.000 0.000 0.243 75 N C -0.412 175.016 175.510 -0.137 0.000 1.041 75 N CA -0.189 52.638 53.050 -0.372 0.000 0.940 75 N CB 0.944 39.130 38.487 -0.503 0.000 1.133 75 N HN 0.711 nan 8.380 nan 0.000 0.506 76 T N -0.418 114.073 114.554 -0.105 0.000 2.940 76 T HA 0.316 4.665 4.350 -0.000 0.000 0.288 76 T C 1.186 175.888 174.700 0.004 0.000 1.045 76 T CA -0.409 61.687 62.100 -0.007 0.000 1.018 76 T CB 0.800 69.699 68.868 0.052 0.000 1.151 76 T HN 0.320 nan 8.240 nan 0.000 0.529 77 S N -0.113 115.607 115.700 0.034 0.000 2.595 77 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 77 S C 0.797 175.417 174.600 0.034 0.000 0.974 77 S CA 0.243 58.463 58.200 0.033 0.000 0.942 77 S CB -0.602 62.620 63.200 0.037 0.000 0.766 77 S HN 0.777 nan 8.310 nan 0.000 0.536 78 K N 0.999 121.423 120.400 0.040 0.000 2.826 78 K HA 0.474 4.793 4.320 -0.000 0.000 0.206 78 K C 0.240 176.857 176.600 0.029 0.000 1.116 78 K CA 0.015 56.330 56.287 0.045 0.000 1.045 78 K CB 0.904 33.449 32.500 0.075 0.000 0.758 78 K HN 0.417 nan 8.250 nan 0.000 0.465 79 G N 0.930 109.725 108.800 -0.008 0.000 2.423 79 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.684 79 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.684 79 G C -1.380 173.453 174.900 -0.112 0.000 1.309 79 G CA -1.193 43.880 45.100 -0.044 0.000 0.950 79 G HN 0.052 nan 8.290 nan 0.000 0.587 80 L N -0.171 120.964 121.223 -0.146 0.000 2.307 80 L HA 0.682 5.022 4.340 -0.000 0.000 0.282 80 L C 0.306 177.036 176.870 -0.234 0.000 1.051 80 L CA -1.131 53.577 54.840 -0.221 0.000 0.804 80 L CB 1.620 43.551 42.059 -0.214 0.000 1.197 80 L HN 0.438 nan 8.230 nan 0.000 0.431 81 V N 4.187 123.930 119.914 -0.284 0.000 2.495 81 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 81 V C -0.225 175.745 176.094 -0.208 0.000 1.031 81 V CA -0.553 61.535 62.300 -0.354 0.000 0.871 81 V CB 2.081 33.520 31.823 -0.640 0.000 0.988 81 V HN 0.394 nan 8.190 nan 0.000 0.432 82 L N 4.467 125.605 121.223 -0.142 0.000 2.330 82 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 82 L C -0.252 176.614 176.870 -0.006 0.000 1.013 82 L CA -0.394 54.427 54.840 -0.032 0.000 0.816 82 L CB 2.179 44.234 42.059 -0.006 0.000 1.287 82 L HN 0.397 nan 8.230 nan 0.000 0.435 83 V N 2.615 122.553 119.914 0.040 0.000 2.313 83 V HA 0.484 4.604 4.120 -0.000 0.000 0.278 83 V C -1.025 175.096 176.094 0.045 0.000 1.017 83 V CA -0.647 61.664 62.300 0.018 0.000 0.823 83 V CB 0.757 32.571 31.823 -0.016 0.000 1.010 83 V HN 0.823 nan 8.190 nan 0.000 0.443 84 D N 2.370 122.789 120.400 0.030 0.000 10.730 84 D HA -0.137 4.503 4.640 -0.000 0.000 0.336 84 D C 0.341 176.673 176.300 0.054 0.000 3.136 84 D CA 1.046 55.050 54.000 0.005 0.000 2.711 84 D CB 0.047 40.826 40.800 -0.035 0.000 1.218 84 D HN 0.753 nan 8.370 nan 0.000 0.943 85 S N 0.144 115.817 115.700 -0.046 0.000 2.666 85 S HA 0.734 5.204 4.470 -0.000 0.000 0.230 85 S C 0.469 175.020 174.600 -0.082 0.000 1.146 85 S CA 0.290 58.443 58.200 -0.078 0.000 1.162 85 S CB 1.747 64.884 63.200 -0.105 0.000 1.085 85 S HN 0.596 nan 8.310 nan 0.000 0.514 86 S N -1.803 113.836 115.700 -0.101 0.000 2.810 86 S HA 0.451 4.921 4.470 -0.000 0.000 0.315 86 S C 0.232 174.779 174.600 -0.087 0.000 1.138 86 S CA -0.740 57.408 58.200 -0.086 0.000 0.889 86 S CB 0.019 63.240 63.200 0.034 0.000 1.236 86 S HN 0.682 nan 8.310 nan 0.000 0.548 87 W N 1.768 123.088 121.300 0.032 0.000 2.305 87 W HA -0.087 4.573 4.660 -0.000 0.000 0.308 87 W C 0.859 177.401 176.519 0.038 0.000 1.226 87 W CA 1.635 59.004 57.345 0.040 0.000 1.253 87 W CB -0.288 29.203 29.460 0.053 0.000 1.146 87 W HN 0.782 nan 8.180 nan 0.000 0.507 88 D N -4.045 116.506 120.400 0.252 0.000 2.812 88 D HA 0.069 4.709 4.640 -0.000 0.000 0.318 88 D C 0.429 176.787 176.300 0.098 0.000 1.234 88 D CA -0.521 53.579 54.000 0.167 0.000 0.989 88 D CB 0.017 40.916 40.800 0.165 0.000 1.442 88 D HN -0.308 nan 8.370 nan 0.000 0.537 89 D N -0.697 119.751 120.400 0.081 0.000 2.183 89 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 89 D C 1.534 177.856 176.300 0.037 0.000 0.969 89 D CA 0.940 54.969 54.000 0.048 0.000 0.842 89 D CB 0.212 41.039 40.800 0.046 0.000 0.957 89 D HN 0.445 nan 8.370 nan 0.000 0.484 90 K N 0.945 121.372 120.400 0.046 0.000 2.025 90 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 90 K C 2.314 178.935 176.600 0.036 0.000 1.049 90 K CA 0.599 56.907 56.287 0.035 0.000 0.933 90 K CB -0.119 32.402 32.500 0.035 0.000 0.714 90 K HN 0.061 nan 8.250 nan 0.000 0.438 91 L N 0.727 121.987 121.223 0.060 0.000 2.093 91 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 91 L C 2.439 179.326 176.870 0.029 0.000 1.085 91 L CA 1.489 56.369 54.840 0.067 0.000 0.755 91 L CB -0.495 41.648 42.059 0.140 0.000 0.904 91 L HN 0.317 nan 8.230 nan 0.000 0.435 92 T N -0.726 113.839 114.554 0.018 0.000 2.746 92 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 92 T C 1.933 176.610 174.700 -0.039 0.000 1.039 92 T CA 1.311 63.393 62.100 -0.029 0.000 1.142 92 T CB -0.064 68.787 68.868 -0.029 0.000 0.866 92 T HN 0.233 nan 8.240 nan 0.000 0.444 93 K N 0.931 121.320 120.400 -0.018 0.000 2.057 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 93 K C 2.350 178.935 176.600 -0.026 0.000 1.049 93 K CA 1.595 57.869 56.287 -0.021 0.000 0.931 93 K CB -0.105 32.389 32.500 -0.009 0.000 0.714 93 K HN 0.404 nan 8.250 nan 0.000 0.440 94 E N 0.547 120.737 120.200 -0.016 0.000 2.077 94 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 94 E C 2.094 178.675 176.600 -0.032 0.000 0.989 94 E CA 1.063 57.453 56.400 -0.016 0.000 0.800 94 E CB -0.096 29.604 29.700 -0.001 0.000 0.746 94 E HN 0.270 nan 8.360 nan 0.000 0.452 95 L N 0.867 122.061 121.223 -0.049 0.000 1.994 95 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 95 L C 2.130 178.946 176.870 -0.091 0.000 1.071 95 L CA 1.655 56.442 54.840 -0.088 0.000 0.745 95 L CB -0.434 41.522 42.059 -0.171 0.000 0.892 95 L HN 0.246 nan 8.230 nan 0.000 0.431 96 I N -0.290 120.228 120.570 -0.087 0.000 2.151 96 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 96 I C 2.512 178.600 176.117 -0.048 0.000 1.080 96 I CA 1.764 63.022 61.300 -0.071 0.000 1.339 96 I CB -0.396 37.566 38.000 -0.062 0.000 1.039 96 I HN 0.402 nan 8.210 nan 0.000 0.409 97 E N 0.312 120.487 120.200 -0.042 0.000 2.085 97 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 97 E C 2.304 178.879 176.600 -0.042 0.000 0.994 97 E CA 1.475 57.853 56.400 -0.036 0.000 0.801 97 E CB -0.062 29.620 29.700 -0.030 0.000 0.743 97 E HN 0.420 nan 8.360 nan 0.000 0.453 98 M N -0.035 119.536 119.600 -0.048 0.000 2.067 98 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 98 M C 2.511 178.760 176.300 -0.084 0.000 1.069 98 M CA 1.419 56.680 55.300 -0.065 0.000 1.117 98 M CB -0.172 32.394 32.600 -0.057 0.000 1.334 98 M HN 0.167 nan 8.290 nan 0.000 0.407 99 V N -1.893 117.996 119.914 -0.042 0.000 2.515 99 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 99 V C 0.949 177.106 176.094 0.105 0.000 1.058 99 V CA 1.009 63.338 62.300 0.048 0.000 1.064 99 V CB -1.018 30.857 31.823 0.086 0.000 0.675 99 V HN 0.364 nan 8.190 nan 0.000 0.461 103 K N 0.214 120.468 120.400 -0.243 0.000 2.057 103 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 103 K C 1.162 177.433 176.600 -0.549 0.000 1.050 103 K CA 1.819 57.825 56.287 -0.469 0.000 0.935 103 K CB -0.059 31.980 32.500 -0.769 0.000 0.715 103 K HN 0.120 nan 8.250 nan 0.000 0.439 104 F N 1.244 121.105 119.950 -0.149 0.000 2.749 104 F HA 0.181 4.708 4.527 0.001 0.000 0.300 104 F C 0.177 175.931 175.800 -0.076 0.000 1.103 104 F CA -0.079 57.848 58.000 -0.123 0.000 1.342 104 F CB 0.353 39.261 39.000 -0.154 0.000 1.098 104 F HN 0.008 nan 8.300 nan 0.000 0.586 105 Q N 1.054 120.886 119.800 0.053 0.000 2.451 105 Q HA -0.227 4.113 4.340 -0.000 0.000 0.305 105 Q C -0.513 175.514 176.000 0.046 0.000 1.345 105 Q CA 0.940 56.760 55.803 0.029 0.000 0.854 105 Q CB -1.713 27.033 28.738 0.014 0.000 1.162 105 Q HN 0.503 nan 8.270 nan 0.000 0.440 106 K N -0.385 120.049 120.400 0.057 0.000 2.469 106 K HA 0.630 4.950 4.320 -0.000 0.000 0.268 106 K C 0.187 176.794 176.600 0.011 0.000 1.027 106 K CA -1.010 55.296 56.287 0.031 0.000 0.893 106 K CB 2.008 34.522 32.500 0.024 0.000 1.460 106 K HN 0.239 nan 8.250 nan 0.000 0.449 110 T N -0.489 114.014 114.554 -0.084 0.000 3.039 110 T HA 0.262 4.611 4.350 -0.000 0.000 0.250 110 T C 0.255 174.921 174.700 -0.057 0.000 1.052 110 T CA 0.930 63.000 62.100 -0.051 0.000 1.125 110 T CB 0.369 69.230 68.868 -0.011 0.000 0.908 110 T HN 0.600 nan 8.240 nan 0.000 0.473 111 D N -0.495 119.832 120.400 -0.121 0.000 2.581 111 D HA 0.710 5.350 4.640 -0.000 0.000 0.232 111 D C -1.608 174.630 176.300 -0.102 0.000 1.143 111 D CA -0.564 53.387 54.000 -0.082 0.000 0.881 111 D CB 2.745 43.548 40.800 0.005 0.000 1.500 111 D HN 0.084 nan 8.370 nan 0.000 0.458 112 V N 1.153 121.052 119.914 -0.025 0.000 2.888 112 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 112 V C -0.844 175.294 176.094 0.073 0.000 1.114 112 V CA -0.694 61.596 62.300 -0.016 0.000 0.940 112 V CB 2.058 33.851 31.823 -0.050 0.000 1.021 112 V HN 0.481 nan 8.190 nan 0.000 0.426 113 I N 5.013 125.623 120.570 0.067 0.000 2.330 113 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 113 I C -0.683 175.459 176.117 0.042 0.000 1.001 113 I CA -0.544 60.817 61.300 0.101 0.000 1.193 113 I CB 1.483 39.543 38.000 0.099 0.000 1.345 113 I HN 0.342 nan 8.210 nan 0.000 0.461 114 I N 6.379 126.966 120.570 0.030 0.000 2.301 114 I HA 0.059 4.229 4.170 -0.000 0.000 0.292 114 I C 1.662 177.783 176.117 0.007 0.000 1.046 114 I CA 0.077 61.364 61.300 -0.022 0.000 1.282 114 I CB 0.964 38.932 38.000 -0.054 0.000 1.409 114 I HN 0.656 nan 8.210 nan 0.000 0.484 115 T N 3.074 117.639 114.554 0.018 0.000 2.904 115 T HA -0.044 4.305 4.350 -0.000 0.000 0.267 115 T C 0.658 175.457 174.700 0.166 0.000 1.059 115 T CA 1.052 63.207 62.100 0.093 0.000 1.137 115 T CB -0.083 68.858 68.868 0.122 0.000 0.879 115 T HN 0.736 nan 8.240 nan 0.000 0.467 116 H N -1.425 117.610 119.070 -0.060 0.000 2.917 116 H HA 0.576 5.131 4.556 -0.000 0.000 0.299 116 H C -1.369 173.898 175.328 -0.102 0.000 1.418 116 H CA -0.666 55.330 56.048 -0.086 0.000 1.138 116 H CB 1.140 30.841 29.762 -0.102 0.000 1.830 116 H HN 0.104 nan 8.280 nan 0.000 0.514 117 A N 1.897 124.648 122.820 -0.114 0.000 3.118 117 A HA 0.254 4.573 4.320 -0.000 0.000 0.256 117 A C -0.547 177.013 177.584 -0.040 0.000 1.667 117 A CA -0.123 51.844 52.037 -0.117 0.000 1.338 117 A CB -1.412 17.591 19.000 0.005 0.000 1.127 117 A HN 0.631 nan 8.150 nan 0.000 0.634 118 H N -1.075 117.816 119.070 -0.299 0.000 2.747 118 H HA 0.473 5.029 4.556 -0.000 0.000 0.371 118 H C 1.339 176.513 175.328 -0.257 0.000 1.161 118 H CA -0.580 55.384 56.048 -0.140 0.000 1.167 118 H CB 2.111 31.849 29.762 -0.039 0.000 1.732 118 H HN 0.379 nan 8.280 nan 0.000 0.544 119 A N 1.310 124.169 122.820 0.065 0.000 1.917 119 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 119 A C 1.784 179.224 177.584 -0.240 0.000 1.182 119 A CA 2.121 54.162 52.037 0.007 0.000 0.633 119 A CB -0.498 18.686 19.000 0.306 0.000 0.819 119 A HN 0.898 nan 8.150 nan 0.000 0.448 120 D N -1.171 118.921 120.400 -0.512 0.000 2.378 120 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 120 D C 1.459 177.405 176.300 -0.590 0.000 0.980 120 D CA 1.251 54.619 54.000 -1.054 0.000 0.907 120 D CB -0.636 39.338 40.800 -1.378 0.000 0.899 120 D HN 0.420 nan 8.370 nan 0.000 0.527 121 C N -0.441 118.593 119.300 -0.442 0.000 2.553 121 C HA 0.383 4.843 4.460 -0.000 0.000 0.447 121 C C 2.005 176.811 174.990 -0.306 0.000 1.351 121 C CA -0.432 58.373 59.018 -0.355 0.000 2.354 121 C CB 0.124 27.593 27.740 -0.452 0.000 2.905 121 C HN 0.309 nan 8.230 nan 0.000 0.554 122 I N 1.258 121.594 120.570 -0.389 0.000 3.974 122 I HA 0.224 4.394 4.170 -0.000 0.000 0.334 122 I C 1.886 177.691 176.117 -0.521 0.000 1.437 122 I CA 0.403 61.452 61.300 -0.419 0.000 1.113 122 I CB -0.153 37.564 38.000 -0.472 0.000 1.063 122 I HN 0.344 nan 8.210 nan 0.000 0.400 123 G N 0.690 109.261 108.800 -0.382 0.000 2.475 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 123 G C 1.218 176.086 174.900 -0.054 0.000 1.125 123 G CA 0.788 45.777 45.100 -0.185 0.000 0.755 123 G HN 0.524 nan 8.290 nan 0.000 0.565 124 G N -0.256 108.496 108.800 -0.080 0.000 4.291 124 G HA2 0.355 4.314 3.960 -0.000 0.000 0.304 124 G HA3 0.355 4.314 3.960 -0.000 0.000 0.304 124 G C 0.832 175.705 174.900 -0.044 0.000 1.264 124 G CA -0.294 44.789 45.100 -0.029 0.000 1.039 124 G HN 0.219 nan 8.290 nan 0.000 0.578 125 I N 0.202 120.737 120.570 -0.059 0.000 2.493 125 I HA 0.018 4.188 4.170 -0.000 0.000 0.254 125 I C 2.424 178.534 176.117 -0.011 0.000 1.160 125 I CA 1.322 62.593 61.300 -0.049 0.000 1.445 125 I CB 0.135 38.102 38.000 -0.055 0.000 1.086 125 I HN 0.242 nan 8.210 nan 0.000 0.433 126 K N -0.505 119.906 120.400 0.020 0.000 2.057 126 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 126 K C 1.941 178.544 176.600 0.005 0.000 1.050 126 K CA 1.869 58.169 56.287 0.023 0.000 0.935 126 K CB -0.213 32.312 32.500 0.043 0.000 0.715 126 K HN 0.303 nan 8.250 nan 0.000 0.439 127 T N 2.092 116.646 114.554 0.000 0.000 2.708 127 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 127 T C 1.766 176.452 174.700 -0.023 0.000 1.037 127 T CA 1.507 63.601 62.100 -0.010 0.000 1.146 127 T CB -0.167 68.693 68.868 -0.013 0.000 0.865 127 T HN 0.169 nan 8.240 nan 0.000 0.435 128 L N 0.455 121.658 121.223 -0.034 0.000 2.046 128 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 128 L C 2.611 179.457 176.870 -0.041 0.000 1.077 128 L CA 1.475 56.287 54.840 -0.046 0.000 0.747 128 L CB -0.580 41.443 42.059 -0.061 0.000 0.896 128 L HN 0.236 nan 8.230 nan 0.000 0.432 129 K N 0.433 120.813 120.400 -0.032 0.000 2.148 129 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 129 K C 1.839 178.427 176.600 -0.020 0.000 1.050 129 K CA 1.476 57.746 56.287 -0.027 0.000 0.942 129 K CB -0.075 32.414 32.500 -0.019 0.000 0.724 129 K HN 0.526 nan 8.250 nan 0.000 0.446 130 E N 0.980 121.171 120.200 -0.015 0.000 2.481 130 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 130 E C 0.485 177.077 176.600 -0.014 0.000 1.047 130 E CA 0.153 56.546 56.400 -0.011 0.000 0.867 130 E CB 0.180 29.876 29.700 -0.006 0.000 0.858 130 E HN 0.157 nan 8.360 nan 0.000 0.513 134 I N 1.510 122.053 120.570 -0.045 0.000 2.371 134 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 134 I C 0.218 176.281 176.117 -0.090 0.000 1.028 134 I CA -0.464 60.799 61.300 -0.061 0.000 1.345 134 I CB 1.403 39.363 38.000 -0.065 0.000 1.407 134 I HN -0.126 nan 8.210 nan 0.000 0.501 135 K N 5.541 125.870 120.400 -0.117 0.000 2.349 135 K HA 0.409 4.729 4.320 -0.000 0.000 0.288 135 K C -0.119 176.277 176.600 -0.339 0.000 1.058 135 K CA -0.273 55.876 56.287 -0.229 0.000 0.953 135 K CB 0.928 33.274 32.500 -0.256 0.000 0.997 135 K HN 0.692 nan 8.250 nan 0.000 0.477 136 A N 5.120 127.771 122.820 -0.282 0.000 2.582 136 A HA 0.160 4.480 4.320 -0.000 0.000 0.336 136 A C -0.622 176.836 177.584 -0.211 0.000 1.445 136 A CA -0.746 51.167 52.037 -0.207 0.000 0.997 136 A CB -0.056 18.875 19.000 -0.115 0.000 1.148 136 A HN 0.656 nan 8.150 nan 0.000 0.514 137 H N 1.635 120.712 119.070 0.013 0.000 2.764 137 H HA 0.437 4.993 4.556 -0.000 0.000 0.341 137 H C 0.547 175.882 175.328 0.012 0.000 1.072 137 H CA 1.158 57.223 56.048 0.029 0.000 1.444 137 H CB 1.162 30.964 29.762 0.067 0.000 1.458 137 H HN 0.801 nan 8.280 nan 0.000 0.572 138 S N 0.940 116.714 115.700 0.123 0.000 2.595 138 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 138 S C -0.181 174.437 174.600 0.031 0.000 1.145 138 S CA -0.787 57.446 58.200 0.055 0.000 0.825 138 S CB 1.157 64.362 63.200 0.009 0.000 1.107 138 S HN 0.682 nan 8.310 nan 0.000 0.461 139 T N -0.455 114.093 114.554 -0.011 0.000 2.813 139 T HA 0.636 4.986 4.350 -0.000 0.000 0.297 139 T C 1.703 176.366 174.700 -0.062 0.000 1.036 139 T CA -0.179 61.888 62.100 -0.056 0.000 1.044 139 T CB 0.471 69.252 68.868 -0.145 0.000 0.993 139 T HN 1.512 nan 8.240 nan 0.000 0.535 140 A N 0.784 123.560 122.820 -0.073 0.000 1.933 140 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 140 A C 2.152 179.691 177.584 -0.074 0.000 1.175 140 A CA 1.422 53.423 52.037 -0.060 0.000 0.628 140 A CB -1.004 17.961 19.000 -0.058 0.000 0.814 140 A HN 0.797 nan 8.150 nan 0.000 0.444 141 L N -0.141 121.009 121.223 -0.122 0.000 2.012 141 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 141 L C 2.481 179.301 176.870 -0.084 0.000 1.073 141 L CA 2.837 57.603 54.840 -0.124 0.000 0.748 141 L CB -1.234 40.696 42.059 -0.215 0.000 0.891 141 L HN 0.373 nan 8.230 nan 0.000 0.431 142 T N -0.089 114.414 114.554 -0.085 0.000 2.759 142 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 142 T C 1.888 176.573 174.700 -0.026 0.000 1.042 142 T CA 1.358 63.430 62.100 -0.047 0.000 1.140 142 T CB -0.526 68.319 68.868 -0.039 0.000 0.864 142 T HN 0.543 nan 8.240 nan 0.000 0.455 143 A N 2.141 124.945 122.820 -0.026 0.000 1.902 143 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 143 A C 2.246 179.831 177.584 0.003 0.000 1.181 143 A CA 1.815 53.846 52.037 -0.010 0.000 0.623 143 A CB -0.504 18.489 19.000 -0.012 0.000 0.818 143 A HN 0.778 nan 8.150 nan 0.000 0.443 144 E N -0.770 119.426 120.200 -0.007 0.000 2.152 144 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 144 E C 1.576 178.187 176.600 0.017 0.000 0.983 144 E CA 0.932 57.333 56.400 0.002 0.000 0.818 144 E CB -0.355 29.339 29.700 -0.009 0.000 0.758 144 E HN 0.367 nan 8.360 nan 0.000 0.467 145 L N 1.324 122.556 121.223 0.016 0.000 2.217 145 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 145 L C 2.453 179.372 176.870 0.082 0.000 1.107 145 L CA 1.600 56.463 54.840 0.038 0.000 0.783 145 L CB -0.769 41.303 42.059 0.022 0.000 0.919 145 L HN 0.267 nan 8.230 nan 0.000 0.442 146 A N -0.696 122.175 122.820 0.086 0.000 1.873 146 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 146 A C 2.413 180.098 177.584 0.169 0.000 1.186 146 A CA 1.677 53.817 52.037 0.171 0.000 0.616 146 A CB -0.439 18.622 19.000 0.102 0.000 0.823 146 A HN 0.362 nan 8.150 nan 0.000 0.442 147 K N 0.030 120.484 120.400 0.089 0.000 2.147 147 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 147 K C 2.062 178.682 176.600 0.035 0.000 1.049 147 K CA 1.722 58.042 56.287 0.056 0.000 0.936 147 K CB -0.176 32.344 32.500 0.033 0.000 0.722 147 K HN 0.428 nan 8.250 nan 0.000 0.446 148 K N 0.335 120.759 120.400 0.041 0.000 2.148 148 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 148 K C 1.032 177.643 176.600 0.018 0.000 1.050 148 K CA 1.219 57.523 56.287 0.029 0.000 0.942 148 K CB 0.110 32.632 32.500 0.037 0.000 0.724 148 K HN 0.161 nan 8.250 nan 0.000 0.446 149 N N 0.418 119.140 118.700 0.037 0.000 2.322 149 N HA 0.065 4.805 4.740 -0.000 0.000 0.194 149 N C 0.197 175.562 175.510 -0.243 0.000 1.126 149 N CA 0.845 53.876 53.050 -0.031 0.000 0.845 149 N CB 0.871 39.429 38.487 0.118 0.000 0.976 149 N HN 0.385 nan 8.380 nan 0.000 0.475 168 E N 1.528 121.835 120.200 0.179 0.000 2.404 168 E HA 0.115 4.465 4.350 -0.000 0.000 0.261 168 E C -0.821 175.822 176.600 0.073 0.000 1.074 168 E CA -0.345 56.107 56.400 0.087 0.000 0.917 168 E CB 0.765 30.500 29.700 0.057 0.000 0.965 168 E HN 0.446 nan 8.360 nan 0.000 0.433 169 E N 3.061 123.286 120.200 0.041 0.000 2.313 169 E HA 0.129 4.479 4.350 -0.000 0.000 0.276 169 E C -1.931 174.669 176.600 -0.001 0.000 1.031 169 E CA -1.630 54.784 56.400 0.024 0.000 0.857 169 E CB 0.742 30.451 29.700 0.017 0.000 1.040 169 E HN 0.295 nan 8.360 nan 0.000 0.408 170 P HA 0.051 nan 4.420 nan 0.000 0.279 170 P C 0.688 177.974 177.300 -0.025 0.000 1.282 170 P CA -0.259 62.822 63.100 -0.031 0.000 0.788 170 P CB 0.909 32.588 31.700 -0.036 0.000 1.139 171 L N -1.019 120.183 121.223 -0.035 0.000 2.131 171 L HA -0.057 4.282 4.340 -0.000 0.000 0.210 171 L C 1.765 178.639 176.870 0.007 0.000 1.092 171 L CA 1.564 56.394 54.840 -0.016 0.000 0.759 171 L CB -1.380 40.664 42.059 -0.025 0.000 0.903 171 L HN 0.743 nan 8.230 nan 0.000 0.435 172 G N 0.624 109.431 108.800 0.012 0.000 2.221 172 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 172 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 172 G C 0.465 175.377 174.900 0.020 0.000 1.041 172 G CA 0.653 45.757 45.100 0.006 0.000 0.807 172 G HN 0.605 nan 8.290 nan 0.000 0.502 173 D N -0.663 119.771 120.400 0.056 0.000 2.327 173 D HA 0.044 4.683 4.640 -0.000 0.000 0.205 173 D C 1.457 177.793 176.300 0.059 0.000 0.989 173 D CA -0.017 54.025 54.000 0.070 0.000 0.873 173 D CB -0.150 40.727 40.800 0.128 0.000 0.955 173 D HN 0.507 nan 8.370 nan 0.000 0.515 174 L N 1.528 122.788 121.223 0.062 0.000 2.410 174 L HA 0.123 4.462 4.340 -0.000 0.000 0.273 174 L C 0.906 177.788 176.870 0.020 0.000 1.152 174 L CA -0.251 54.617 54.840 0.047 0.000 0.855 174 L CB 0.629 42.724 42.059 0.061 0.000 1.129 174 L HN -0.079 nan 8.230 nan 0.000 0.463 175 Q N 1.305 121.124 119.800 0.032 0.000 2.239 175 Q HA 0.269 4.609 4.340 -0.000 0.000 0.193 175 Q C 1.234 177.268 176.000 0.057 0.000 1.004 175 Q CA -0.474 55.344 55.803 0.025 0.000 1.040 175 Q CB 0.429 29.186 28.738 0.032 0.000 1.149 175 Q HN 0.582 nan 8.270 nan 0.000 0.535 176 T N -0.269 114.330 114.554 0.075 0.000 2.720 176 T HA -0.039 4.310 4.350 -0.000 0.000 0.268 176 T C 0.625 175.477 174.700 0.255 0.000 1.037 176 T CA 1.012 63.206 62.100 0.156 0.000 1.144 176 T CB 0.078 69.046 68.868 0.166 0.000 0.864 176 T HN 0.221 nan 8.240 nan 0.000 0.444 177 V N 1.706 121.745 119.914 0.207 0.000 2.443 177 V HA 0.442 4.562 4.120 -0.000 0.000 0.293 177 V C -0.566 175.606 176.094 0.131 0.000 1.021 177 V CA -0.690 61.741 62.300 0.218 0.000 0.848 177 V CB 1.930 33.843 31.823 0.150 0.000 0.998 177 V HN 0.182 nan 8.190 nan 0.000 0.424 178 T N 4.368 119.002 114.554 0.133 0.000 2.881 178 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 178 T C -0.546 174.196 174.700 0.070 0.000 1.000 178 T CA -0.632 61.514 62.100 0.076 0.000 0.978 178 T CB 1.275 70.177 68.868 0.055 0.000 0.997 178 T HN 0.624 nan 8.240 nan 0.000 0.443 179 N N 2.795 121.511 118.700 0.028 0.000 2.446 179 N HA 0.529 5.268 4.740 -0.000 0.000 0.265 179 N C -1.109 174.357 175.510 -0.073 0.000 0.975 179 N CA -0.549 52.507 53.050 0.011 0.000 0.928 179 N CB 1.510 40.008 38.487 0.018 0.000 1.160 179 N HN 0.359 nan 8.380 nan 0.000 0.495 180 L N 1.746 122.899 121.223 -0.116 0.000 2.334 180 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 180 L C -0.092 176.524 176.870 -0.424 0.000 1.014 180 L CA -0.722 53.914 54.840 -0.340 0.000 0.815 180 L CB 1.856 43.691 42.059 -0.372 0.000 1.268 180 L HN 0.340 nan 8.230 nan 0.000 0.428 181 K N 2.555 122.586 120.400 -0.615 0.000 2.545 181 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 181 K C -1.757 174.505 176.600 -0.564 0.000 0.948 181 K CA -0.457 55.578 56.287 -0.420 0.000 0.827 181 K CB 1.070 33.451 32.500 -0.197 0.000 1.128 181 K HN 0.311 nan 8.250 nan 0.000 0.429 182 F N 3.630 123.577 119.950 -0.005 0.000 2.308 182 F HA 0.357 4.884 4.527 0.000 0.000 0.370 182 F C 1.224 177.023 175.800 -0.001 0.000 1.100 182 F CA 0.283 58.282 58.000 -0.002 0.000 1.108 182 F CB 1.276 40.273 39.000 -0.004 0.000 1.293 182 F HN 0.933 nan 8.300 nan 0.000 0.478 183 G N 3.379 112.243 108.800 0.107 0.000 2.565 183 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.295 183 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.295 183 G C 0.948 175.874 174.900 0.044 0.000 1.165 183 G CA 0.602 45.744 45.100 0.070 0.000 0.977 183 G HN 0.645 nan 8.290 nan 0.000 0.546 184 N N 0.094 118.826 118.700 0.052 0.000 2.280 184 N HA 0.193 4.933 4.740 -0.000 0.000 0.192 184 N C 1.001 176.540 175.510 0.048 0.000 1.109 184 N CA 0.080 53.150 53.050 0.033 0.000 0.855 184 N CB -0.024 38.479 38.487 0.027 0.000 0.974 184 N HN 0.482 nan 8.380 nan 0.000 0.482 185 M N 2.322 121.978 119.600 0.094 0.000 2.108 185 M HA 0.178 4.657 4.480 -0.000 0.000 0.347 185 M C -0.966 175.405 176.300 0.119 0.000 1.326 185 M CA -0.032 55.348 55.300 0.133 0.000 1.126 185 M CB 0.462 33.169 32.600 0.178 0.000 1.606 185 M HN -0.202 nan 8.290 nan 0.000 0.462 186 K N 3.912 124.355 120.400 0.072 0.000 2.205 186 K HA 0.644 4.964 4.320 -0.000 0.000 0.279 186 K C -1.204 175.438 176.600 0.070 0.000 1.027 186 K CA -0.693 55.617 56.287 0.037 0.000 0.932 186 K CB 1.334 33.836 32.500 0.004 0.000 1.032 186 K HN 0.513 nan 8.250 nan 0.000 0.466 187 V N 2.031 121.992 119.914 0.079 0.000 2.760 187 V HA 0.309 4.428 4.120 -0.000 0.000 0.309 187 V C -0.815 175.353 176.094 0.123 0.000 1.077 187 V CA -0.854 61.518 62.300 0.120 0.000 0.910 187 V CB 1.945 33.901 31.823 0.222 0.000 1.008 187 V HN 0.834 nan 8.190 nan 0.000 0.424 188 E N 2.138 122.448 120.200 0.184 0.000 2.256 188 E HA 0.659 5.008 4.350 -0.000 0.000 0.268 188 E C -0.887 175.867 176.600 0.257 0.000 0.877 188 E CA -0.477 56.060 56.400 0.229 0.000 0.757 188 E CB 2.219 32.123 29.700 0.340 0.000 1.183 188 E HN 0.852 nan 8.360 nan 0.000 0.418 189 T N 1.176 115.868 114.554 0.230 0.000 2.855 189 T HA 0.635 4.984 4.350 -0.000 0.000 0.281 189 T C -0.832 174.082 174.700 0.356 0.000 1.007 189 T CA -0.702 61.547 62.100 0.250 0.000 1.009 189 T CB 0.938 69.909 68.868 0.171 0.000 0.983 189 T HN 0.339 nan 8.240 nan 0.000 0.455 190 F N 3.244 123.296 119.950 0.170 0.000 2.561 190 F HA 0.550 5.077 4.527 -0.001 0.000 0.313 190 F C -1.933 173.960 175.800 0.156 0.000 1.126 190 F CA -2.154 55.940 58.000 0.155 0.000 0.918 190 F CB 1.708 40.815 39.000 0.179 0.000 1.199 190 F HN 0.781 nan 8.300 nan 0.000 0.444 191 Y N 9.448 129.440 120.300 -0.514 0.000 2.454 191 Y HA 0.450 5.000 4.550 -0.001 0.000 0.345 191 Y C -1.891 173.353 175.900 -1.093 0.000 0.970 191 Y CA -2.807 54.952 58.100 -0.569 0.000 1.204 191 Y CB 1.056 39.345 38.460 -0.286 0.000 1.122 191 Y HN 0.455 nan 8.280 nan 0.000 0.514 192 P HA 0.226 nan 4.420 nan 0.000 0.235 192 P C 0.224 176.983 177.300 -0.900 0.000 1.177 192 P CA 1.332 63.759 63.100 -1.121 0.000 0.785 192 P CB 0.802 32.148 31.700 -0.590 0.000 0.885 193 G N 0.009 107.939 108.800 -1.451 0.000 2.343 193 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.465 193 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.465 193 G C -1.478 172.989 174.900 -0.721 0.000 1.282 193 G CA -0.985 43.486 45.100 -1.050 0.000 0.996 193 G HN 0.078 nan 8.290 nan 0.000 0.521 194 K N 0.022 120.193 120.400 -0.382 0.000 2.295 194 K HA 0.573 4.893 4.320 -0.000 0.000 0.270 194 K C 0.977 177.412 176.600 -0.275 0.000 1.011 194 K CA 0.401 56.489 56.287 -0.330 0.000 0.953 194 K CB 1.391 33.556 32.500 -0.558 0.000 0.956 194 K HN 1.144 nan 8.250 nan 0.000 0.477 195 G N 0.279 108.869 108.800 -0.349 0.000 3.504 195 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.157 195 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.157 195 G C 0.561 174.859 174.900 -1.004 0.000 1.245 195 G CA -0.118 44.573 45.100 -0.681 0.000 1.410 195 G HN 0.727 nan 8.290 nan 0.000 0.731 196 H N 1.321 119.396 119.070 -1.658 0.000 2.387 196 H HA 0.108 4.664 4.556 -0.000 0.000 0.299 196 H C 1.288 176.329 175.328 -0.479 0.000 1.099 196 H CA 2.705 58.004 56.048 -1.250 0.000 1.315 196 H CB -0.085 29.157 29.762 -0.866 0.000 1.380 196 H HN 0.614 nan 8.280 nan 0.000 0.513 197 T N -3.757 110.501 114.554 -0.493 0.000 2.812 197 T HA 0.170 4.519 4.350 -0.000 0.000 0.294 197 T C 0.876 175.501 174.700 -0.125 0.000 1.159 197 T CA -0.387 61.541 62.100 -0.286 0.000 1.008 197 T CB 1.599 70.253 68.868 -0.356 0.000 1.289 197 T HN 0.303 nan 8.240 nan 0.000 0.514 198 E N 0.111 120.293 120.200 -0.030 0.000 2.208 198 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 198 E C 0.930 177.487 176.600 -0.072 0.000 0.988 198 E CA 1.565 57.860 56.400 -0.176 0.000 0.828 198 E CB 0.002 29.633 29.700 -0.114 0.000 0.763 198 E HN 0.732 nan 8.360 nan 0.000 0.478 199 D N 0.139 120.512 120.400 -0.044 0.000 2.398 199 D HA -0.092 4.548 4.640 -0.000 0.000 0.210 199 D C -0.057 176.290 176.300 0.078 0.000 1.094 199 D CA -0.363 53.620 54.000 -0.029 0.000 0.839 199 D CB -0.901 39.850 40.800 -0.082 0.000 0.963 199 D HN 0.246 nan 8.370 nan 0.000 0.506 200 N N 1.673 120.395 118.700 0.036 0.000 2.357 200 N HA 0.046 4.785 4.740 -0.000 0.000 0.257 200 N C 0.481 176.032 175.510 0.068 0.000 1.250 200 N CA -0.044 53.001 53.050 -0.010 0.000 0.862 200 N CB 0.794 39.158 38.487 -0.204 0.000 1.066 200 N HN 0.300 nan 8.380 nan 0.000 0.468 201 I N -1.876 118.735 120.570 0.068 0.000 3.002 201 I HA 0.682 4.852 4.170 -0.000 0.000 0.310 201 I C -0.303 175.850 176.117 0.059 0.000 1.087 201 I CA -1.405 59.939 61.300 0.074 0.000 1.017 201 I CB 1.935 40.007 38.000 0.121 0.000 1.226 201 I HN 0.407 nan 8.210 nan 0.000 0.443 202 V N 1.453 121.428 119.914 0.101 0.000 2.919 202 V HA 0.778 4.897 4.120 -0.000 0.000 0.316 202 V C -0.461 175.752 176.094 0.199 0.000 1.077 202 V CA -0.682 61.706 62.300 0.146 0.000 0.977 202 V CB 1.609 33.553 31.823 0.202 0.000 1.039 202 V HN 0.633 nan 8.190 nan 0.000 0.441 203 V N 3.031 123.044 119.914 0.164 0.000 2.495 203 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 203 V C -0.737 175.475 176.094 0.196 0.000 1.031 203 V CA -0.367 62.036 62.300 0.172 0.000 0.871 203 V CB 1.784 33.670 31.823 0.105 0.000 0.988 203 V HN 1.067 nan 8.190 nan 0.000 0.432 204 W N 6.362 127.624 121.300 -0.063 0.000 2.656 204 W HA 0.730 5.390 4.660 -0.000 0.000 0.327 204 W C -1.958 174.515 176.519 -0.077 0.000 1.041 204 W CA -0.659 56.568 57.345 -0.197 0.000 1.229 204 W CB 1.668 30.839 29.460 -0.482 0.000 1.397 204 W HN 0.467 nan 8.180 nan 0.000 0.479 210 Q N -0.301 119.322 119.800 -0.294 0.000 2.389 210 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 210 Q C 0.045 175.691 176.000 -0.591 0.000 0.944 210 Q CA 0.910 56.464 55.803 -0.416 0.000 0.908 210 Q CB 0.045 28.473 28.738 -0.517 0.000 1.002 210 Q HN 0.482 nan 8.270 nan 0.000 0.493 216 I N 1.069 121.313 120.570 -0.543 0.000 2.353 216 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 216 I C -0.401 175.612 176.117 -0.173 0.000 0.992 216 I CA -0.886 60.265 61.300 -0.249 0.000 1.268 216 I CB 1.314 39.194 38.000 -0.198 0.000 1.387 216 I HN -0.038 nan 8.210 nan 0.000 0.478 217 L N 8.151 129.405 121.223 0.052 0.000 2.313 217 L HA 0.459 4.798 4.340 -0.000 0.000 0.283 217 L C -0.625 176.293 176.870 0.079 0.000 1.013 217 L CA -0.336 54.605 54.840 0.169 0.000 0.816 217 L CB 1.661 43.871 42.059 0.251 0.000 1.236 217 L HN 0.294 nan 8.230 nan 0.000 0.419 218 V N 6.256 126.211 119.914 0.069 0.000 2.270 218 V HA 0.311 4.430 4.120 -0.000 0.000 0.263 218 V C 1.269 177.397 176.094 0.057 0.000 1.066 218 V CA 0.229 62.547 62.300 0.031 0.000 0.857 218 V CB 0.428 32.255 31.823 0.007 0.000 1.099 218 V HN 0.992 nan 8.190 nan 0.000 0.476 219 G N 3.005 111.840 108.800 0.059 0.000 2.484 219 G HA2 0.340 4.300 3.960 -0.000 0.000 0.218 219 G HA3 0.340 4.300 3.960 -0.000 0.000 0.218 219 G C 0.924 175.839 174.900 0.024 0.000 1.130 219 G CA 0.626 45.768 45.100 0.069 0.000 0.784 219 G HN 1.240 nan 8.290 nan 0.000 0.543 223 V N 2.256 122.296 119.914 0.209 0.000 2.448 223 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 223 V C -0.310 175.878 176.094 0.157 0.000 1.025 223 V CA -0.793 61.618 62.300 0.185 0.000 0.859 223 V CB 1.673 33.573 31.823 0.129 0.000 0.988 223 V HN -0.040 nan 8.190 nan 0.000 0.431 224 K N 2.368 122.865 120.400 0.162 0.000 2.098 224 K HA 0.533 4.852 4.320 -0.000 0.000 0.258 224 K C 0.408 177.137 176.600 0.214 0.000 0.973 224 K CA -0.306 56.085 56.287 0.174 0.000 0.898 224 K CB 1.813 34.390 32.500 0.128 0.000 1.057 224 K HN 0.824 nan 8.250 nan 0.000 0.447 225 S N -0.331 115.476 115.700 0.178 0.000 2.608 225 S HA -0.011 4.459 4.470 -0.000 0.000 0.261 225 S C 1.413 176.049 174.600 0.061 0.000 1.314 225 S CA -0.003 58.267 58.200 0.117 0.000 0.992 225 S CB 0.864 64.120 63.200 0.093 0.000 0.935 225 S HN 0.610 nan 8.310 nan 0.000 0.564 226 T N 0.704 115.211 114.554 -0.079 0.000 2.759 226 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 226 T C 1.744 176.284 174.700 -0.268 0.000 1.042 226 T CA 2.078 63.999 62.100 -0.298 0.000 1.140 226 T CB -1.028 67.733 68.868 -0.177 0.000 0.864 226 T HN 0.896 nan 8.240 nan 0.000 0.455 227 S N -0.051 115.605 115.700 -0.074 0.000 2.575 227 S HA 0.577 5.047 4.470 -0.000 0.000 0.215 227 S C 0.754 175.388 174.600 0.058 0.000 0.966 227 S CA 0.050 58.239 58.200 -0.018 0.000 0.911 227 S CB 0.001 63.200 63.200 -0.001 0.000 0.780 227 S HN 0.576 nan 8.310 nan 0.000 0.514 228 A N 1.611 124.504 122.820 0.123 0.000 2.454 228 A HA 0.499 4.819 4.320 -0.000 0.000 0.260 228 A C 0.760 178.461 177.584 0.196 0.000 1.106 228 A CA -0.463 51.670 52.037 0.161 0.000 0.780 228 A CB 0.301 19.408 19.000 0.177 0.000 1.044 228 A HN 0.494 nan 8.150 nan 0.000 0.498 229 K N 0.941 121.404 120.400 0.105 0.000 2.374 229 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 229 K C -0.359 176.254 176.600 0.022 0.000 1.040 229 K CA -0.042 56.283 56.287 0.065 0.000 1.085 229 K CB 0.629 33.160 32.500 0.051 0.000 0.873 229 K HN 0.756 nan 8.250 nan 0.000 0.539 230 D N 0.461 120.883 120.400 0.037 0.000 2.350 230 D HA 0.196 4.836 4.640 -0.000 0.000 0.245 230 D C 0.598 176.922 176.300 0.041 0.000 1.036 230 D CA -0.377 53.642 54.000 0.032 0.000 0.848 230 D CB 1.920 42.750 40.800 0.050 0.000 1.307 230 D HN -0.094 nan 8.370 nan 0.000 0.469 231 L N 2.351 123.591 121.223 0.028 0.000 2.492 231 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 231 L C 1.589 178.609 176.870 0.250 0.000 1.132 231 L CA 0.697 55.574 54.840 0.061 0.000 0.850 231 L CB -0.511 41.519 42.059 -0.049 0.000 0.966 231 L HN 0.737 nan 8.230 nan 0.000 0.454 232 G N 0.418 109.337 108.800 0.198 0.000 2.484 232 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 232 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 232 G C -0.252 174.790 174.900 0.237 0.000 1.250 232 G CA -0.251 44.991 45.100 0.236 0.000 0.926 232 G HN 0.219 nan 8.290 nan 0.000 0.581 233 N N 0.963 119.825 118.700 0.271 0.000 2.416 233 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 233 N C 1.295 176.917 175.510 0.186 0.000 1.195 233 N CA 0.692 53.856 53.050 0.190 0.000 0.943 233 N CB 1.023 39.599 38.487 0.150 0.000 1.115 233 N HN 1.461 nan 8.380 nan 0.000 0.481 234 V N 1.506 121.505 119.914 0.143 0.000 3.427 234 V HA 0.389 4.509 4.120 -0.000 0.000 0.305 234 V C 1.678 177.797 176.094 0.041 0.000 1.412 234 V CA 0.349 62.726 62.300 0.129 0.000 1.086 234 V CB -0.334 31.588 31.823 0.165 0.000 0.964 234 V HN 0.500 nan 8.190 nan 0.000 0.439 235 A N 0.823 123.665 122.820 0.036 0.000 1.972 235 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 235 A C 1.698 179.267 177.584 -0.025 0.000 1.169 235 A CA 2.098 54.139 52.037 0.008 0.000 0.635 235 A CB -0.346 18.669 19.000 0.026 0.000 0.810 235 A HN 0.574 nan 8.150 nan 0.000 0.446 236 D N -0.870 119.525 120.400 -0.009 0.000 2.398 236 D HA 0.390 5.030 4.640 -0.000 0.000 0.210 236 D C 0.618 176.860 176.300 -0.097 0.000 1.094 236 D CA 0.620 54.603 54.000 -0.027 0.000 0.839 236 D CB 0.217 41.062 40.800 0.075 0.000 0.963 236 D HN 0.415 nan 8.370 nan 0.000 0.506 237 A N 0.185 122.938 122.820 -0.112 0.000 2.271 237 A HA 0.449 4.769 4.320 -0.000 0.000 0.288 237 A C -0.907 176.579 177.584 -0.163 0.000 1.094 237 A CA -0.276 51.719 52.037 -0.071 0.000 0.828 237 A CB 0.410 19.449 19.000 0.065 0.000 1.091 237 A HN 0.058 nan 8.150 nan 0.000 0.493 238 Y N 1.526 121.827 120.300 0.002 0.000 2.837 238 Y HA 0.291 4.841 4.550 -0.000 0.000 0.356 238 Y C 1.218 177.224 175.900 0.178 0.000 1.035 238 Y CA -0.558 57.573 58.100 0.053 0.000 1.165 238 Y CB 0.553 39.011 38.460 -0.003 0.000 1.147 238 Y HN 0.323 nan 8.280 nan 0.000 0.628 239 V N 0.648 120.739 119.914 0.295 0.000 2.278 239 V HA -0.400 3.720 4.120 -0.000 0.000 0.251 239 V C 2.195 178.439 176.094 0.250 0.000 1.062 239 V CA 2.549 65.048 62.300 0.332 0.000 1.038 239 V CB -0.294 31.630 31.823 0.168 0.000 0.646 239 V HN 0.648 nan 8.190 nan 0.000 0.447 240 N N -0.134 118.670 118.700 0.174 0.000 2.166 240 N HA -0.176 4.563 4.740 -0.000 0.000 0.186 240 N C 1.866 177.465 175.510 0.149 0.000 1.019 240 N CA 1.677 54.804 53.050 0.129 0.000 0.856 240 N CB -0.131 38.414 38.487 0.096 0.000 0.993 240 N HN 0.581 nan 8.380 nan 0.000 0.426 241 E N -1.381 118.934 120.200 0.191 0.000 2.299 241 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 241 E C 1.204 177.915 176.600 0.185 0.000 0.998 241 E CA -0.071 56.414 56.400 0.143 0.000 0.851 241 E CB -0.115 29.645 29.700 0.101 0.000 0.795 241 E HN 0.446 nan 8.360 nan 0.000 0.492 242 W N 1.688 123.008 121.300 0.033 0.000 2.290 242 W HA -0.269 4.390 4.660 -0.001 0.000 0.318 242 W C 2.122 178.636 176.519 -0.009 0.000 1.248 242 W CA 1.783 59.136 57.345 0.014 0.000 1.263 242 W CB -0.716 28.766 29.460 0.038 0.000 1.147 242 W HN 0.002 nan 8.180 nan 0.000 0.494 243 S N -0.346 115.504 115.700 0.250 0.000 2.370 243 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 243 S C 1.741 176.396 174.600 0.091 0.000 1.033 243 S CA 2.259 60.524 58.200 0.109 0.000 1.011 243 S CB -0.695 62.528 63.200 0.037 0.000 0.852 243 S HN 0.283 nan 8.310 nan 0.000 0.457 244 T N 1.898 116.498 114.554 0.076 0.000 2.788 244 T HA -0.046 4.303 4.350 -0.000 0.000 0.268 244 T C 2.129 176.840 174.700 0.019 0.000 1.044 244 T CA 1.411 63.531 62.100 0.035 0.000 1.139 244 T CB -0.357 68.521 68.868 0.017 0.000 0.867 244 T HN 0.350 nan 8.240 nan 0.000 0.454 245 S N 1.168 116.878 115.700 0.018 0.000 2.382 245 S HA 0.033 4.502 4.470 -0.000 0.000 0.228 245 S C 2.016 176.625 174.600 0.015 0.000 1.027 245 S CA 0.819 58.987 58.200 -0.054 0.000 0.991 245 S CB -0.361 62.765 63.200 -0.124 0.000 0.823 245 S HN 0.442 nan 8.310 nan 0.000 0.469 246 I N 1.456 122.091 120.570 0.107 0.000 2.353 246 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 246 I C 2.418 178.583 176.117 0.080 0.000 1.119 246 I CA 0.904 62.277 61.300 0.122 0.000 1.417 246 I CB -0.302 37.791 38.000 0.154 0.000 1.078 246 I HN 0.201 nan 8.210 nan 0.000 0.421 247 E N 1.029 121.262 120.200 0.055 0.000 2.110 247 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 247 E C 1.796 178.410 176.600 0.023 0.000 0.988 247 E CA 1.025 57.444 56.400 0.031 0.000 0.804 247 E CB -0.477 29.234 29.700 0.018 0.000 0.745 247 E HN 0.510 nan 8.360 nan 0.000 0.458 248 N N 0.644 119.364 118.700 0.033 0.000 2.166 248 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 248 N C 2.035 177.602 175.510 0.096 0.000 1.019 248 N CA 0.759 53.845 53.050 0.060 0.000 0.856 248 N CB -0.371 38.168 38.487 0.086 0.000 0.993 248 N HN 0.021 nan 8.380 nan 0.000 0.426 249 V N 1.605 121.608 119.914 0.147 0.000 2.358 249 V HA -0.135 3.984 4.120 -0.000 0.000 0.246 249 V C 2.386 178.502 176.094 0.036 0.000 1.047 249 V CA 1.098 63.506 62.300 0.180 0.000 1.035 249 V CB -0.495 31.470 31.823 0.236 0.000 0.658 249 V HN 0.223 nan 8.190 nan 0.000 0.452 250 L N -0.533 120.712 121.223 0.036 0.000 2.083 250 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 250 L C 2.535 179.369 176.870 -0.061 0.000 1.083 250 L CA 1.655 56.501 54.840 0.009 0.000 0.752 250 L CB -0.522 41.552 42.059 0.025 0.000 0.899 250 L HN 0.299 nan 8.230 nan 0.000 0.433 251 K N -0.529 119.816 120.400 -0.091 0.000 2.167 251 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 251 K C 2.221 178.671 176.600 -0.250 0.000 1.052 251 K CA 0.659 56.868 56.287 -0.129 0.000 0.956 251 K CB -0.023 32.417 32.500 -0.099 0.000 0.735 251 K HN 0.157 nan 8.250 nan 0.000 0.451 252 R N 0.239 120.489 120.500 -0.417 0.000 2.073 252 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 252 R C -0.094 175.660 176.300 -0.909 0.000 1.120 252 R CA 1.113 56.733 56.100 -0.800 0.000 0.967 252 R CB 0.216 29.710 30.300 -1.343 0.000 0.862 252 R HN 0.045 nan 8.270 nan 0.000 0.436 253 Y N 0.584 120.639 120.300 -0.409 0.000 2.478 253 Y HA 0.354 4.904 4.550 -0.000 0.000 0.329 253 Y C 0.627 176.382 175.900 -0.241 0.000 0.967 253 Y CA -1.013 56.782 58.100 -0.509 0.000 1.255 253 Y CB 1.318 39.233 38.460 -0.907 0.000 1.103 253 Y HN -0.140 nan 8.280 nan 0.000 0.497 254 R N 1.207 121.681 120.500 -0.042 0.000 2.073 254 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 254 R C -0.330 176.010 176.300 0.068 0.000 1.120 254 R CA 0.689 56.792 56.100 0.005 0.000 0.967 254 R CB -0.070 30.224 30.300 -0.010 0.000 0.862 254 R HN 0.638 nan 8.270 nan 0.000 0.436 255 N N 1.221 119.995 118.700 0.125 0.000 2.817 255 N HA 0.266 5.006 4.740 -0.000 0.000 0.234 255 N C -0.697 174.980 175.510 0.280 0.000 1.066 255 N CA -0.154 52.995 53.050 0.166 0.000 0.926 255 N CB 1.076 39.650 38.487 0.146 0.000 1.176 255 N HN -0.022 nan 8.380 nan 0.000 0.506 256 I N 1.420 122.135 120.570 0.241 0.000 2.396 256 I HA 0.156 4.325 4.170 -0.000 0.000 0.292 256 I C 0.765 176.990 176.117 0.179 0.000 0.999 256 I CA -0.491 60.992 61.300 0.305 0.000 1.310 256 I CB 1.236 39.386 38.000 0.251 0.000 1.404 256 I HN 0.374 nan 8.210 nan 0.000 0.496 257 N N 3.535 122.319 118.700 0.141 0.000 2.518 257 N HA 0.282 5.022 4.740 -0.000 0.000 0.230 257 N C -0.017 175.526 175.510 0.055 0.000 1.022 257 N CA 0.202 53.294 53.050 0.070 0.000 1.172 257 N CB -0.089 38.417 38.487 0.031 0.000 1.498 257 N HN 0.655 nan 8.380 nan 0.000 0.602 258 A N 0.693 123.530 122.820 0.029 0.000 2.312 258 A HA 0.622 4.942 4.320 -0.000 0.000 0.326 258 A C -0.568 177.036 177.584 0.033 0.000 1.172 258 A CA -0.518 51.529 52.037 0.016 0.000 0.821 258 A CB 0.929 19.917 19.000 -0.021 0.000 1.166 258 A HN 0.160 nan 8.150 nan 0.000 0.493 259 V N 2.032 121.970 119.914 0.039 0.000 2.588 259 V HA 0.716 4.836 4.120 -0.000 0.000 0.304 259 V C -0.935 175.175 176.094 0.027 0.000 1.042 259 V CA -0.531 61.800 62.300 0.053 0.000 0.877 259 V CB 1.551 33.426 31.823 0.086 0.000 0.996 259 V HN 0.693 nan 8.190 nan 0.000 0.425 260 V N 8.781 128.702 119.914 0.012 0.000 2.364 260 V HA 0.501 4.620 4.120 -0.000 0.000 0.272 260 V C -1.867 174.225 176.094 -0.004 0.000 1.036 260 V CA -1.319 60.975 62.300 -0.010 0.000 0.880 260 V CB 1.247 33.045 31.823 -0.043 0.000 0.991 260 V HN 0.916 nan 8.190 nan 0.000 0.460 261 P HA 0.224 nan 4.420 nan 0.000 0.278 261 P C 0.908 178.172 177.300 -0.060 0.000 1.266 261 P CA -0.231 62.873 63.100 0.007 0.000 0.807 261 P CB 1.453 33.183 31.700 0.050 0.000 1.094 262 G N -0.368 108.356 108.800 -0.127 0.000 2.443 262 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 262 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 262 G C 0.376 174.957 174.900 -0.531 0.000 1.131 262 G CA 0.704 45.597 45.100 -0.344 0.000 0.775 262 G HN 0.599 nan 8.290 nan 0.000 0.547 263 H N -0.923 118.178 119.070 0.051 0.000 2.877 263 H HA 0.529 5.084 4.556 -0.001 0.000 0.347 263 H C 0.493 175.864 175.328 0.070 0.000 1.042 263 H CA -0.149 55.947 56.048 0.080 0.000 1.276 263 H CB 1.448 31.278 29.762 0.112 0.000 1.681 263 H HN 0.509 nan 8.280 nan 0.000 0.521 264 G N 2.312 111.218 108.800 0.177 0.000 2.434 264 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.671 264 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.671 264 G C -0.419 174.522 174.900 0.068 0.000 1.280 264 G CA -0.408 44.759 45.100 0.113 0.000 0.975 264 G HN 0.751 nan 8.290 nan 0.000 0.510 278 G N 2.538 111.343 108.800 0.009 0.000 3.214 278 G HA2 0.859 4.819 3.960 -0.000 0.000 0.188 278 G HA3 0.859 4.819 3.960 -0.000 0.000 0.188 278 G C -1.393 173.520 174.900 0.021 0.000 1.126 278 G CA 0.448 45.554 45.100 0.011 0.000 0.796 278 G HN 0.830 nan 8.290 nan 0.000 0.631 279 D N -1.611 118.808 120.400 0.031 0.000 2.801 279 D HA 0.259 4.899 4.640 -0.000 0.000 0.277 279 D C 1.028 177.366 176.300 0.064 0.000 1.125 279 D CA -0.742 53.286 54.000 0.046 0.000 1.102 279 D CB 1.079 41.902 40.800 0.038 0.000 1.400 279 D HN 0.408 nan 8.370 nan 0.000 0.601 280 K N -0.618 119.826 120.400 0.074 0.000 2.360 280 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 280 K C 1.758 178.402 176.600 0.074 0.000 1.046 280 K CA 1.413 57.749 56.287 0.083 0.000 0.940 280 K CB -0.805 31.745 32.500 0.083 0.000 0.748 280 K HN 0.518 nan 8.250 nan 0.000 0.465 281 G N 1.203 110.039 108.800 0.060 0.000 2.448 281 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 281 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 281 G C 1.367 176.319 174.900 0.087 0.000 1.127 281 G CA 0.470 45.605 45.100 0.059 0.000 0.766 281 G HN 0.232 nan 8.290 nan 0.000 0.552 282 L N -0.382 120.894 121.223 0.088 0.000 2.141 282 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 282 L C 2.813 179.774 176.870 0.150 0.000 1.094 282 L CA 0.489 55.406 54.840 0.128 0.000 0.763 282 L CB -0.281 41.838 42.059 0.101 0.000 0.908 282 L HN 0.220 nan 8.230 nan 0.000 0.437 283 L N -0.716 120.575 121.223 0.114 0.000 2.072 283 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 283 L C 2.426 179.338 176.870 0.070 0.000 1.079 283 L CA 0.941 55.840 54.840 0.098 0.000 0.752 283 L CB -0.351 41.768 42.059 0.099 0.000 0.906 283 L HN 0.233 nan 8.230 nan 0.000 0.436 284 L N -1.055 120.213 121.223 0.075 0.000 2.093 284 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 284 L C 2.689 179.593 176.870 0.058 0.000 1.085 284 L CA 1.088 55.960 54.840 0.054 0.000 0.755 284 L CB -0.844 41.248 42.059 0.056 0.000 0.904 284 L HN 0.328 nan 8.230 nan 0.000 0.435 285 H N 0.417 119.485 119.070 -0.003 0.000 2.321 285 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 285 H C 2.139 177.443 175.328 -0.040 0.000 1.087 285 H CA 2.233 58.272 56.048 -0.014 0.000 1.319 285 H CB -0.208 29.553 29.762 -0.001 0.000 1.379 285 H HN 0.096 nan 8.280 nan 0.000 0.501 286 T N 0.920 115.368 114.554 -0.178 0.000 2.746 286 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 286 T C 2.295 176.817 174.700 -0.298 0.000 1.039 286 T CA 1.322 63.249 62.100 -0.288 0.000 1.142 286 T CB -0.327 68.472 68.868 -0.114 0.000 0.866 286 T HN 0.235 nan 8.240 nan 0.000 0.444 287 L N 0.793 121.915 121.223 -0.168 0.000 2.131 287 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 287 L C 2.490 179.268 176.870 -0.154 0.000 1.092 287 L CA 1.273 56.027 54.840 -0.144 0.000 0.759 287 L CB -0.437 41.587 42.059 -0.058 0.000 0.903 287 L HN 0.244 nan 8.230 nan 0.000 0.435 288 D N 0.051 120.361 120.400 -0.150 0.000 2.117 288 D HA -0.162 4.477 4.640 -0.000 0.000 0.198 288 D C 2.287 178.481 176.300 -0.176 0.000 0.982 288 D CA 1.027 54.951 54.000 -0.126 0.000 0.828 288 D CB 0.071 40.825 40.800 -0.076 0.000 0.967 288 D HN 0.183 nan 8.370 nan 0.000 0.464 289 L N -0.138 120.914 121.223 -0.285 0.000 2.141 289 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 289 L C 2.350 179.069 176.870 -0.251 0.000 1.094 289 L CA 0.555 55.227 54.840 -0.280 0.000 0.763 289 L CB -0.291 41.541 42.059 -0.377 0.000 0.908 289 L HN 0.170 nan 8.230 nan 0.000 0.437 290 L N -0.645 120.399 121.223 -0.298 0.000 2.376 290 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 290 L C 1.337 178.116 176.870 -0.152 0.000 1.133 290 L CA 0.528 55.203 54.840 -0.275 0.000 0.816 290 L CB -0.261 41.587 42.059 -0.351 0.000 0.933 290 L HN 0.173 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.327 120.400 -0.122 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 291 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543