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 3kns_1_B DATA FIRST_RESID 15 DATA SEQUENCE TISISQLNKN VWVHTELXXX XXXXXPSNGL VLNTSKGLVL VDSSWDDKLT DATA SEQUENCE KELIEMVEKK FQKRVTDVII THAHADRIGG IKTLKERGIK AHSTALTAEL DATA SEQUENCE AKKNGYEEPL GDLQTVTNLK FGNMKVETFY PGKGHTEDNI VVWLPQYNIL DATA SEQUENCE VGGDLVKSTS AKDLGNVADA YVNEWSTSIE NVLKRYRNIN AVVPGHGEVG DATA SEQUENCE DKGLLLHTLD LLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.750 174.700 0.084 0.000 1.109 15 T CA 0.000 62.134 62.100 0.056 0.000 1.349 15 T CB 0.000 68.898 68.868 0.050 0.000 0.612 16 I N 3.347 123.959 120.570 0.071 0.000 2.433 16 I HA 0.707 4.874 4.170 -0.006 0.000 0.292 16 I C -0.411 175.750 176.117 0.073 0.000 1.001 16 I CA -0.899 60.452 61.300 0.085 0.000 1.119 16 I CB 2.146 40.181 38.000 0.059 0.000 1.289 16 I HN 0.480 nan 8.210 nan 0.000 0.438 17 S N 6.593 122.352 115.700 0.098 0.000 2.568 17 S HA 0.739 5.205 4.470 -0.006 0.000 0.293 17 S C -0.904 173.774 174.600 0.129 0.000 1.089 17 S CA -0.827 57.429 58.200 0.093 0.000 0.945 17 S CB 2.307 65.560 63.200 0.087 0.000 1.077 17 S HN 0.349 nan 8.310 nan 0.000 0.485 18 I N 2.797 123.448 120.570 0.135 0.000 2.436 18 I HA 0.547 4.713 4.170 -0.006 0.000 0.289 18 I C -0.050 176.266 176.117 0.331 0.000 1.010 18 I CA -0.443 60.987 61.300 0.215 0.000 1.098 18 I CB 1.347 39.409 38.000 0.104 0.000 1.266 18 I HN 0.971 nan 8.210 nan 0.000 0.434 19 S N 5.125 121.059 115.700 0.390 0.000 2.536 19 S HA 0.548 5.014 4.470 -0.006 0.000 0.287 19 S C -0.737 173.999 174.600 0.228 0.000 1.101 19 S CA -0.821 57.565 58.200 0.311 0.000 0.950 19 S CB 2.539 65.820 63.200 0.135 0.000 1.056 19 S HN 0.623 nan 8.310 nan 0.000 0.481 20 Q N 1.856 121.554 119.800 -0.170 0.000 2.288 20 Q HA 0.433 4.769 4.340 -0.006 0.000 0.254 20 Q C -0.058 175.663 176.000 -0.464 0.000 0.932 20 Q CA -0.489 54.803 55.803 -0.851 0.000 0.902 20 Q CB 0.818 28.742 28.738 -1.357 0.000 1.203 20 Q HN 0.890 nan 8.270 nan 0.000 0.415 21 L N 2.658 123.600 121.223 -0.468 0.000 2.349 21 L HA 0.287 4.623 4.340 -0.006 0.000 0.200 21 L C 0.639 177.324 176.870 -0.310 0.000 1.064 21 L CA 0.340 54.997 54.840 -0.306 0.000 0.821 21 L CB 0.231 42.140 42.059 -0.251 0.000 1.027 21 L HN 0.675 nan 8.230 nan 0.000 0.476 22 N N -1.357 117.104 118.700 -0.399 0.000 3.316 22 N HA 0.177 4.913 4.740 -0.006 0.000 0.300 22 N C -0.748 174.583 175.510 -0.298 0.000 1.567 22 N CA -0.452 52.431 53.050 -0.279 0.000 0.821 22 N CB 1.090 39.458 38.487 -0.199 0.000 1.748 22 N HN -0.234 nan 8.380 nan 0.000 0.603 23 K N 1.062 121.398 120.400 -0.106 0.000 2.367 23 K HA -0.020 4.296 4.320 -0.006 0.000 0.275 23 K C 0.461 177.046 176.600 -0.024 0.000 1.125 23 K CA 0.414 56.693 56.287 -0.012 0.000 1.133 23 K CB -1.298 31.250 32.500 0.082 0.000 0.875 23 K HN 0.677 nan 8.250 nan 0.000 0.467 24 N N -1.202 117.503 118.700 0.007 0.000 2.984 24 N HA -0.136 4.600 4.740 -0.006 0.000 0.227 24 N C -0.692 174.805 175.510 -0.023 0.000 0.903 24 N CA 1.191 54.278 53.050 0.061 0.000 0.995 24 N CB -1.727 36.793 38.487 0.054 0.000 1.065 24 N HN 0.535 nan 8.380 nan 0.000 0.585 25 V N 0.758 120.535 119.914 -0.229 0.000 2.407 25 V HA 0.598 4.714 4.120 -0.006 0.000 0.291 25 V C -0.382 175.560 176.094 -0.254 0.000 1.018 25 V CA -0.615 61.533 62.300 -0.252 0.000 0.842 25 V CB 1.150 32.653 31.823 -0.534 0.000 0.996 25 V HN 0.161 nan 8.190 nan 0.000 0.426 26 W N 2.640 123.866 121.300 -0.122 0.000 2.882 26 W HA 0.763 5.418 4.660 -0.007 0.000 0.345 26 W C -0.625 175.876 176.519 -0.029 0.000 1.125 26 W CA -0.888 56.441 57.345 -0.027 0.000 1.167 26 W CB 1.727 31.240 29.460 0.088 0.000 1.431 26 W HN 0.268 nan 8.180 nan 0.000 0.543 27 V N 1.951 122.002 119.914 0.228 0.000 2.427 27 V HA 0.278 4.394 4.120 -0.006 0.000 0.286 27 V C -0.290 175.918 176.094 0.189 0.000 1.034 27 V CA -0.874 61.489 62.300 0.105 0.000 0.893 27 V CB 0.698 32.539 31.823 0.030 0.000 0.982 27 V HN 0.585 nan 8.190 nan 0.000 0.452 28 H N 1.140 120.260 119.070 0.083 0.000 2.467 28 H HA 0.788 5.340 4.556 -0.007 0.000 0.326 28 H C -0.591 174.765 175.328 0.046 0.000 1.094 28 H CA -0.532 55.556 56.048 0.067 0.000 1.253 28 H CB 1.409 31.195 29.762 0.040 0.000 1.439 28 H HN 0.508 nan 8.280 nan 0.000 0.479 29 T N 3.750 118.418 114.554 0.189 0.000 2.886 29 T HA 0.372 4.718 4.350 -0.006 0.000 0.292 29 T C -0.835 173.981 174.700 0.193 0.000 1.012 29 T CA -0.876 61.306 62.100 0.136 0.000 0.982 29 T CB 1.395 70.321 68.868 0.098 0.000 1.018 29 T HN 0.703 nan 8.240 nan 0.000 0.451 30 E N 2.208 122.551 120.200 0.239 0.000 2.234 30 E HA 0.511 4.857 4.350 -0.006 0.000 0.266 30 E C -0.379 176.408 176.600 0.313 0.000 0.877 30 E CA -0.783 55.783 56.400 0.278 0.000 0.758 30 E CB 1.297 31.211 29.700 0.357 0.000 1.170 30 E HN 0.269 nan 8.360 nan 0.000 0.415 41 S N 1.158 117.105 115.700 0.413 0.000 2.568 41 S HA 0.705 5.171 4.470 -0.006 0.000 0.293 41 S C -1.004 173.545 174.600 -0.084 0.000 1.089 41 S CA -0.660 57.557 58.200 0.030 0.000 0.945 41 S CB 0.921 64.033 63.200 -0.146 0.000 1.077 41 S HN 0.401 nan 8.310 nan 0.000 0.485 42 N N 1.389 119.940 118.700 -0.248 0.000 2.362 42 N HA 0.627 5.363 4.740 -0.006 0.000 0.298 42 N C -0.061 175.190 175.510 -0.433 0.000 1.048 42 N CA -0.452 52.439 53.050 -0.265 0.000 0.858 42 N CB 1.773 40.153 38.487 -0.178 0.000 1.218 42 N HN 0.765 nan 8.380 nan 0.000 0.488 43 G N 0.224 108.548 108.800 -0.792 0.000 3.176 43 G HA2 0.726 4.682 3.960 -0.006 0.000 0.272 43 G HA3 0.726 4.682 3.960 -0.006 0.000 0.272 43 G C -1.184 173.380 174.900 -0.559 0.000 1.349 43 G CA -0.457 44.171 45.100 -0.786 0.000 0.953 43 G HN 0.330 nan 8.290 nan 0.000 0.559 44 L N -0.471 120.631 121.223 -0.202 0.000 2.323 44 L HA 0.689 5.026 4.340 -0.006 0.000 0.265 44 L C -0.845 176.118 176.870 0.156 0.000 1.012 44 L CA -1.104 53.731 54.840 -0.007 0.000 0.820 44 L CB 2.420 44.454 42.059 -0.041 0.000 1.334 44 L HN 0.210 nan 8.230 nan 0.000 0.427 45 V N 3.229 123.222 119.914 0.132 0.000 2.483 45 V HA 0.444 4.560 4.120 -0.006 0.000 0.297 45 V C -0.350 175.718 176.094 -0.042 0.000 1.027 45 V CA -0.453 61.872 62.300 0.041 0.000 0.855 45 V CB 1.945 33.795 31.823 0.044 0.000 0.995 45 V HN 0.466 nan 8.190 nan 0.000 0.424 46 L N 4.049 125.188 121.223 -0.139 0.000 2.305 46 L HA 0.558 4.894 4.340 -0.006 0.000 0.284 46 L C -0.115 176.607 176.870 -0.247 0.000 1.013 46 L CA -0.482 54.266 54.840 -0.153 0.000 0.819 46 L CB 1.653 43.632 42.059 -0.135 0.000 1.227 46 L HN 0.534 nan 8.230 nan 0.000 0.417 47 N N 2.393 120.934 118.700 -0.264 0.000 2.420 47 N HA 0.288 5.024 4.740 -0.006 0.000 0.249 47 N C -0.528 174.912 175.510 -0.116 0.000 1.033 47 N CA -0.111 52.748 53.050 -0.318 0.000 0.944 47 N CB 1.012 39.254 38.487 -0.407 0.000 1.113 47 N HN 0.731 nan 8.380 nan 0.000 0.502 48 T N -0.671 113.833 114.554 -0.084 0.000 2.907 48 T HA 0.344 4.690 4.350 -0.006 0.000 0.290 48 T C 1.147 175.853 174.700 0.010 0.000 1.066 48 T CA -0.403 61.694 62.100 -0.004 0.000 1.012 48 T CB 0.711 69.605 68.868 0.044 0.000 1.184 48 T HN 0.272 nan 8.240 nan 0.000 0.522 49 S N -0.087 115.634 115.700 0.036 0.000 2.515 49 S HA 0.061 4.527 4.470 -0.006 0.000 0.231 49 S C 1.252 175.875 174.600 0.038 0.000 0.987 49 S CA 0.030 58.251 58.200 0.035 0.000 0.936 49 S CB -0.356 62.865 63.200 0.037 0.000 0.766 49 S HN 0.644 nan 8.310 nan 0.000 0.528 50 K N 1.201 121.632 120.400 0.052 0.000 2.358 50 K HA 0.396 4.713 4.320 -0.006 0.000 0.197 50 K C 0.963 177.587 176.600 0.041 0.000 1.025 50 K CA 0.582 56.906 56.287 0.061 0.000 1.104 50 K CB 0.709 33.272 32.500 0.105 0.000 0.855 50 K HN 0.541 nan 8.250 nan 0.000 0.531 51 G N 0.699 109.504 108.800 0.009 0.000 2.347 51 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.341 51 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.341 51 G C -1.579 173.272 174.900 -0.081 0.000 1.287 51 G CA -1.074 44.013 45.100 -0.022 0.000 0.984 51 G HN 0.005 nan 8.290 nan 0.000 0.526 52 L N -0.144 121.015 121.223 -0.107 0.000 2.334 52 L HA 0.680 5.016 4.340 -0.006 0.000 0.277 52 L C 0.113 176.860 176.870 -0.205 0.000 1.075 52 L CA -1.077 53.658 54.840 -0.174 0.000 0.804 52 L CB 1.624 43.591 42.059 -0.152 0.000 1.174 52 L HN 0.392 nan 8.230 nan 0.000 0.438 53 V N 4.524 124.278 119.914 -0.267 0.000 2.444 53 V HA 0.422 4.538 4.120 -0.006 0.000 0.294 53 V C 0.009 175.976 176.094 -0.212 0.000 1.022 53 V CA -0.475 61.615 62.300 -0.351 0.000 0.850 53 V CB 1.862 33.294 31.823 -0.651 0.000 0.992 53 V HN 0.506 nan 8.190 nan 0.000 0.426 54 L N 4.751 125.889 121.223 -0.142 0.000 2.322 54 L HA 0.621 4.957 4.340 -0.006 0.000 0.279 54 L C -0.401 176.459 176.870 -0.017 0.000 1.036 54 L CA -0.929 53.885 54.840 -0.043 0.000 0.807 54 L CB 1.888 43.931 42.059 -0.027 0.000 1.226 54 L HN 0.318 nan 8.230 nan 0.000 0.433 55 V N 2.175 122.106 119.914 0.028 0.000 2.348 55 V HA 0.292 4.408 4.120 -0.006 0.000 0.270 55 V C -0.616 175.509 176.094 0.052 0.000 1.037 55 V CA -0.351 61.958 62.300 0.015 0.000 0.872 55 V CB 0.558 32.373 31.823 -0.014 0.000 1.002 55 V HN 0.816 nan 8.190 nan 0.000 0.464 56 D N 2.387 122.805 120.400 0.030 0.000 10.730 56 D HA -0.138 4.498 4.640 -0.006 0.000 0.336 56 D C 0.365 176.716 176.300 0.085 0.000 3.136 56 D CA 0.989 54.992 54.000 0.005 0.000 2.711 56 D CB -0.016 40.732 40.800 -0.087 0.000 1.218 56 D HN 0.784 nan 8.370 nan 0.000 0.943 57 S N 0.307 115.988 115.700 -0.031 0.000 2.301 57 S HA 0.739 5.206 4.470 -0.006 0.000 0.245 57 S C 0.524 175.095 174.600 -0.049 0.000 1.191 57 S CA 0.518 58.679 58.200 -0.064 0.000 1.032 57 S CB 1.784 64.928 63.200 -0.092 0.000 1.104 57 S HN 0.630 nan 8.310 nan 0.000 0.453 58 S N -2.028 113.621 115.700 -0.085 0.000 2.851 58 S HA 0.447 4.914 4.470 -0.006 0.000 0.313 58 S C -0.096 174.454 174.600 -0.084 0.000 1.163 58 S CA -0.685 57.455 58.200 -0.100 0.000 0.850 58 S CB -0.103 63.121 63.200 0.039 0.000 1.245 58 S HN 0.697 nan 8.310 nan 0.000 0.558 59 W N 1.890 123.216 121.300 0.043 0.000 2.350 59 W HA 0.029 4.682 4.660 -0.012 0.000 0.289 59 W C 0.696 177.251 176.519 0.060 0.000 1.215 59 W CA 1.198 58.576 57.345 0.054 0.000 1.236 59 W CB -0.150 29.350 29.460 0.067 0.000 1.130 59 W HN 0.758 nan 8.180 nan 0.000 0.541 60 D N -4.170 116.383 120.400 0.255 0.000 2.759 60 D HA 0.046 4.682 4.640 -0.006 0.000 0.321 60 D C 0.356 176.724 176.300 0.113 0.000 1.267 60 D CA -0.565 53.544 54.000 0.181 0.000 0.933 60 D CB 0.202 41.108 40.800 0.177 0.000 1.431 60 D HN -0.321 nan 8.370 nan 0.000 0.504 61 D N -0.615 119.841 120.400 0.092 0.000 2.123 61 D HA -0.100 4.536 4.640 -0.006 0.000 0.200 61 D C 1.748 178.075 176.300 0.045 0.000 0.976 61 D CA 1.377 55.412 54.000 0.058 0.000 0.831 61 D CB 0.134 40.966 40.800 0.053 0.000 0.974 61 D HN 0.597 nan 8.370 nan 0.000 0.469 62 K N 0.959 121.390 120.400 0.051 0.000 2.057 62 K HA -0.099 4.218 4.320 -0.006 0.000 0.207 62 K C 2.352 178.977 176.600 0.041 0.000 1.049 62 K CA 0.845 57.155 56.287 0.039 0.000 0.931 62 K CB -0.544 31.979 32.500 0.038 0.000 0.714 62 K HN 0.121 nan 8.250 nan 0.000 0.440 63 L N 1.457 122.721 121.223 0.068 0.000 2.093 63 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 63 L C 2.258 179.152 176.870 0.040 0.000 1.085 63 L CA 1.464 56.350 54.840 0.076 0.000 0.755 63 L CB -0.460 41.688 42.059 0.149 0.000 0.904 63 L HN 0.374 nan 8.230 nan 0.000 0.435 64 T N -0.759 113.812 114.554 0.029 0.000 2.777 64 T HA -0.242 4.105 4.350 -0.006 0.000 0.266 64 T C 1.843 176.525 174.700 -0.032 0.000 1.040 64 T CA 1.422 63.510 62.100 -0.019 0.000 1.141 64 T CB -0.050 68.806 68.868 -0.020 0.000 0.868 64 T HN 0.236 nan 8.240 nan 0.000 0.444 65 K N 1.063 121.456 120.400 -0.011 0.000 2.032 65 K HA -0.172 4.144 4.320 -0.006 0.000 0.209 65 K C 2.341 178.928 176.600 -0.023 0.000 1.048 65 K CA 1.670 57.947 56.287 -0.016 0.000 0.927 65 K CB -0.096 32.402 32.500 -0.004 0.000 0.712 65 K HN 0.393 nan 8.250 nan 0.000 0.441 66 E N 0.296 120.488 120.200 -0.013 0.000 2.077 66 E HA -0.220 4.127 4.350 -0.006 0.000 0.193 66 E C 2.055 178.635 176.600 -0.035 0.000 0.989 66 E CA 1.126 57.517 56.400 -0.016 0.000 0.800 66 E CB -0.093 29.608 29.700 0.001 0.000 0.746 66 E HN 0.275 nan 8.360 nan 0.000 0.452 67 L N 1.000 122.193 121.223 -0.050 0.000 2.042 67 L HA -0.161 4.175 4.340 -0.006 0.000 0.210 67 L C 2.071 178.877 176.870 -0.106 0.000 1.076 67 L CA 1.632 56.414 54.840 -0.097 0.000 0.749 67 L CB -0.391 41.564 42.059 -0.174 0.000 0.893 67 L HN 0.240 nan 8.230 nan 0.000 0.432 68 I N -0.547 119.968 120.570 -0.091 0.000 2.202 68 I HA -0.278 3.888 4.170 -0.006 0.000 0.242 68 I C 2.417 178.500 176.117 -0.056 0.000 1.091 68 I CA 1.459 62.713 61.300 -0.077 0.000 1.368 68 I CB -0.348 37.615 38.000 -0.062 0.000 1.058 68 I HN 0.338 nan 8.210 nan 0.000 0.410 69 E N 0.413 120.584 120.200 -0.049 0.000 2.085 69 E HA -0.299 4.047 4.350 -0.006 0.000 0.194 69 E C 2.182 178.748 176.600 -0.057 0.000 0.994 69 E CA 1.616 57.990 56.400 -0.044 0.000 0.801 69 E CB -0.198 29.480 29.700 -0.036 0.000 0.743 69 E HN 0.476 nan 8.360 nan 0.000 0.453 70 M N 1.068 120.629 119.600 -0.064 0.000 2.086 70 M HA -0.166 4.311 4.480 -0.006 0.000 0.261 70 M C 2.379 178.610 176.300 -0.115 0.000 1.067 70 M CA 1.724 56.972 55.300 -0.086 0.000 1.116 70 M CB -0.004 32.551 32.600 -0.075 0.000 1.348 70 M HN 0.144 nan 8.290 nan 0.000 0.407 71 V N -2.164 117.704 119.914 -0.076 0.000 2.591 71 V HA -0.097 4.019 4.120 -0.006 0.000 0.249 71 V C 1.724 177.836 176.094 0.030 0.000 1.053 71 V CA 1.686 63.976 62.300 -0.018 0.000 1.068 71 V CB -1.214 30.654 31.823 0.075 0.000 0.689 71 V HN 0.526 nan 8.190 nan 0.000 0.462 72 E N 0.990 121.187 120.200 -0.006 0.000 2.077 72 E HA -0.253 4.093 4.350 -0.006 0.000 0.193 72 E C 2.199 178.777 176.600 -0.037 0.000 0.989 72 E CA 1.728 58.127 56.400 -0.002 0.000 0.800 72 E CB -0.165 29.524 29.700 -0.017 0.000 0.746 72 E HN 0.724 nan 8.360 nan 0.000 0.452 73 K N 1.577 121.930 120.400 -0.079 0.000 2.062 73 K HA -0.172 4.144 4.320 -0.006 0.000 0.205 73 K C 2.186 178.680 176.600 -0.178 0.000 1.051 73 K CA 1.224 57.449 56.287 -0.103 0.000 0.941 73 K CB 0.044 32.484 32.500 -0.099 0.000 0.719 73 K HN -0.127 nan 8.250 nan 0.000 0.440 74 K N -0.397 119.822 120.400 -0.301 0.000 2.032 74 K HA -0.142 4.175 4.320 -0.006 0.000 0.209 74 K C 1.292 177.485 176.600 -0.678 0.000 1.048 74 K CA 1.665 57.600 56.287 -0.587 0.000 0.927 74 K CB -0.059 31.884 32.500 -0.929 0.000 0.712 74 K HN 0.118 nan 8.250 nan 0.000 0.441 75 F N 1.062 120.906 119.950 -0.177 0.000 2.695 75 F HA 0.211 4.734 4.527 -0.007 0.000 0.303 75 F C 0.043 175.792 175.800 -0.086 0.000 1.091 75 F CA -0.028 57.885 58.000 -0.146 0.000 1.300 75 F CB 0.218 39.114 39.000 -0.173 0.000 1.071 75 F HN 0.056 nan 8.300 nan 0.000 0.578 76 Q N 0.717 120.534 119.800 0.028 0.000 2.451 76 Q HA -0.244 4.092 4.340 -0.006 0.000 0.305 76 Q C -0.498 175.525 176.000 0.039 0.000 1.345 76 Q CA 0.859 56.671 55.803 0.016 0.000 0.854 76 Q CB -1.592 27.149 28.738 0.004 0.000 1.162 76 Q HN 0.482 nan 8.270 nan 0.000 0.440 77 K N -0.266 120.164 120.400 0.051 0.000 2.522 77 K HA 0.547 4.863 4.320 -0.006 0.000 0.275 77 K C -0.698 175.913 176.600 0.018 0.000 1.006 77 K CA -1.162 55.146 56.287 0.034 0.000 0.890 77 K CB 1.513 34.035 32.500 0.036 0.000 1.475 77 K HN -0.099 nan 8.250 nan 0.000 0.441 78 R N 0.858 121.360 120.500 0.003 0.000 2.486 78 R HA 0.340 4.676 4.340 -0.006 0.000 0.286 78 R C -0.490 175.796 176.300 -0.024 0.000 0.999 78 R CA -0.808 55.287 56.100 -0.008 0.000 0.993 78 R CB 1.151 31.447 30.300 -0.006 0.000 1.084 78 R HN 0.321 nan 8.270 nan 0.000 0.487 79 V N 2.784 122.677 119.914 -0.034 0.000 2.521 79 V HA 0.001 4.117 4.120 -0.006 0.000 0.286 79 V C 1.593 177.660 176.094 -0.045 0.000 1.034 79 V CA 0.630 62.896 62.300 -0.057 0.000 1.045 79 V CB 0.889 32.674 31.823 -0.064 0.000 0.974 79 V HN 0.975 nan 8.190 nan 0.000 0.480 80 T N 0.198 114.720 114.554 -0.054 0.000 3.000 80 T HA 0.256 4.602 4.350 -0.006 0.000 0.248 80 T C 0.134 174.832 174.700 -0.004 0.000 1.034 80 T CA -0.006 62.084 62.100 -0.016 0.000 1.060 80 T CB 0.294 69.171 68.868 0.015 0.000 0.983 80 T HN 0.621 nan 8.240 nan 0.000 0.482 81 D N -0.346 120.020 120.400 -0.056 0.000 2.736 81 D HA 0.652 5.288 4.640 -0.006 0.000 0.223 81 D C -1.716 174.559 176.300 -0.042 0.000 1.231 81 D CA -0.530 53.475 54.000 0.009 0.000 0.818 81 D CB 2.863 43.665 40.800 0.004 0.000 1.587 81 D HN 0.070 nan 8.370 nan 0.000 0.463 82 V N 1.697 121.642 119.914 0.053 0.000 2.760 82 V HA 0.497 4.613 4.120 -0.006 0.000 0.309 82 V C -0.642 175.529 176.094 0.128 0.000 1.077 82 V CA -0.686 61.629 62.300 0.025 0.000 0.910 82 V CB 1.922 33.733 31.823 -0.020 0.000 1.008 82 V HN 0.485 nan 8.190 nan 0.000 0.424 83 I N 5.071 125.691 120.570 0.083 0.000 2.354 83 I HA 0.425 4.592 4.170 -0.006 0.000 0.292 83 I C -0.671 175.473 176.117 0.044 0.000 0.989 83 I CA -0.462 60.903 61.300 0.109 0.000 1.188 83 I CB 1.449 39.501 38.000 0.086 0.000 1.342 83 I HN 0.326 nan 8.210 nan 0.000 0.457 84 I N 5.753 126.343 120.570 0.033 0.000 2.315 84 I HA 0.137 4.303 4.170 -0.006 0.000 0.291 84 I C 1.395 177.505 176.117 -0.012 0.000 1.006 84 I CA -0.114 61.169 61.300 -0.029 0.000 1.265 84 I CB 1.314 39.277 38.000 -0.062 0.000 1.387 84 I HN 0.654 nan 8.210 nan 0.000 0.475 85 T N 2.243 116.781 114.554 -0.026 0.000 3.065 85 T HA 0.108 4.454 4.350 -0.006 0.000 0.252 85 T C 0.498 175.280 174.700 0.137 0.000 1.099 85 T CA 0.513 62.643 62.100 0.050 0.000 1.063 85 T CB -0.016 68.890 68.868 0.064 0.000 0.948 85 T HN 0.760 nan 8.240 nan 0.000 0.506 86 H N -1.864 117.167 119.070 -0.066 0.000 2.935 86 H HA 0.541 5.092 4.556 -0.008 0.000 0.297 86 H C -1.151 174.101 175.328 -0.127 0.000 1.423 86 H CA -0.532 55.458 56.048 -0.096 0.000 1.161 86 H CB 1.119 30.817 29.762 -0.107 0.000 1.841 86 H HN 0.036 nan 8.280 nan 0.000 0.506 87 A N 1.593 124.368 122.820 -0.076 0.000 2.929 87 A HA 0.214 4.530 4.320 -0.006 0.000 0.279 87 A C -0.328 177.231 177.584 -0.042 0.000 1.418 87 A CA -0.213 51.754 52.037 -0.116 0.000 1.035 87 A CB -1.374 17.626 19.000 -0.001 0.000 1.047 87 A HN 0.611 nan 8.150 nan 0.000 0.609 88 H N -1.958 116.997 119.070 -0.191 0.000 2.595 88 H HA 0.491 5.040 4.556 -0.011 0.000 0.346 88 H C 1.542 176.719 175.328 -0.253 0.000 1.181 88 H CA -0.562 55.449 56.048 -0.061 0.000 1.242 88 H CB 1.751 31.604 29.762 0.151 0.000 1.652 88 H HN 0.292 nan 8.280 nan 0.000 0.548 89 A N 1.117 124.004 122.820 0.111 0.000 1.917 89 A HA -0.267 4.049 4.320 -0.006 0.000 0.219 89 A C 1.801 179.270 177.584 -0.192 0.000 1.182 89 A CA 2.184 54.257 52.037 0.060 0.000 0.633 89 A CB -0.647 18.575 19.000 0.371 0.000 0.819 89 A HN 0.920 nan 8.150 nan 0.000 0.448 90 D N -1.069 119.066 120.400 -0.442 0.000 2.309 90 D HA -0.163 4.473 4.640 -0.006 0.000 0.212 90 D C 1.693 177.586 176.300 -0.677 0.000 0.968 90 D CA 1.053 54.383 54.000 -1.115 0.000 0.882 90 D CB -0.281 39.550 40.800 -1.614 0.000 0.918 90 D HN 0.398 nan 8.370 nan 0.000 0.503 91 R N -0.261 119.944 120.500 -0.493 0.000 2.164 91 R HA 0.345 4.682 4.340 -0.006 0.000 0.198 91 R C 2.063 178.168 176.300 -0.325 0.000 1.028 91 R CA 0.080 55.938 56.100 -0.404 0.000 1.083 91 R CB -0.141 29.850 30.300 -0.515 0.000 1.026 91 R HN 0.273 nan 8.270 nan 0.000 0.514 92 I N 0.535 120.868 120.570 -0.395 0.000 4.082 92 I HA 0.162 4.328 4.170 -0.006 0.000 0.337 92 I C 1.310 177.176 176.117 -0.418 0.000 1.352 92 I CA 0.089 61.145 61.300 -0.407 0.000 1.097 92 I CB 0.357 38.043 38.000 -0.523 0.000 1.048 92 I HN 0.143 nan 8.210 nan 0.000 0.393 93 G N 0.523 109.137 108.800 -0.310 0.000 2.479 93 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.220 93 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.220 93 G C 1.356 176.271 174.900 0.025 0.000 1.115 93 G CA 0.727 45.783 45.100 -0.073 0.000 0.757 93 G HN 0.513 nan 8.290 nan 0.000 0.560 94 G N 0.128 108.908 108.800 -0.034 0.000 3.371 94 G HA2 0.226 4.182 3.960 -0.006 0.000 0.248 94 G HA3 0.226 4.182 3.960 -0.006 0.000 0.248 94 G C 1.258 176.148 174.900 -0.016 0.000 1.161 94 G CA 0.040 45.136 45.100 -0.005 0.000 0.796 94 G HN 0.306 nan 8.290 nan 0.000 0.539 95 I N 0.608 121.163 120.570 -0.024 0.000 2.264 95 I HA -0.093 4.073 4.170 -0.006 0.000 0.248 95 I C 2.465 178.586 176.117 0.007 0.000 1.111 95 I CA 1.542 62.829 61.300 -0.021 0.000 1.382 95 I CB 0.015 38.000 38.000 -0.025 0.000 1.060 95 I HN 0.184 nan 8.210 nan 0.000 0.418 96 K N -0.491 119.931 120.400 0.037 0.000 2.057 96 K HA -0.186 4.131 4.320 -0.006 0.000 0.207 96 K C 1.973 178.581 176.600 0.013 0.000 1.049 96 K CA 2.063 58.370 56.287 0.032 0.000 0.931 96 K CB -0.279 32.250 32.500 0.048 0.000 0.714 96 K HN 0.379 nan 8.250 nan 0.000 0.440 97 T N 1.961 116.521 114.554 0.010 0.000 2.720 97 T HA -0.138 4.208 4.350 -0.006 0.000 0.268 97 T C 1.760 176.452 174.700 -0.014 0.000 1.037 97 T CA 1.474 63.572 62.100 -0.002 0.000 1.144 97 T CB -0.168 68.697 68.868 -0.004 0.000 0.864 97 T HN 0.168 nan 8.240 nan 0.000 0.444 98 L N 0.393 121.603 121.223 -0.023 0.000 2.046 98 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 98 L C 2.672 179.525 176.870 -0.029 0.000 1.077 98 L CA 1.496 56.315 54.840 -0.034 0.000 0.747 98 L CB -0.534 41.497 42.059 -0.047 0.000 0.896 98 L HN 0.238 nan 8.230 nan 0.000 0.432 99 K N 0.050 120.436 120.400 -0.022 0.000 2.057 99 K HA -0.147 4.169 4.320 -0.006 0.000 0.206 99 K C 1.992 178.584 176.600 -0.013 0.000 1.050 99 K CA 1.129 57.404 56.287 -0.019 0.000 0.935 99 K CB -0.092 32.401 32.500 -0.012 0.000 0.715 99 K HN 0.337 nan 8.250 nan 0.000 0.439 100 E N 0.692 120.888 120.200 -0.008 0.000 2.118 100 E HA -0.180 4.166 4.350 -0.006 0.000 0.195 100 E C 1.725 178.319 176.600 -0.009 0.000 0.992 100 E CA 1.113 57.510 56.400 -0.006 0.000 0.804 100 E CB 0.037 29.736 29.700 -0.002 0.000 0.741 100 E HN 0.224 nan 8.360 nan 0.000 0.458 101 R N -0.656 119.836 120.500 -0.013 0.000 2.310 101 R HA 0.084 4.420 4.340 -0.006 0.000 0.202 101 R C 0.992 177.283 176.300 -0.015 0.000 0.933 101 R CA 0.458 56.549 56.100 -0.015 0.000 1.054 101 R CB 0.543 30.832 30.300 -0.019 0.000 0.985 101 R HN 0.205 nan 8.270 nan 0.000 0.489 102 G N 1.787 110.577 108.800 -0.017 0.000 2.176 102 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.252 102 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.252 102 G C 0.095 174.982 174.900 -0.021 0.000 1.024 102 G CA -0.093 44.997 45.100 -0.016 0.000 0.755 102 G HN 0.262 nan 8.290 nan 0.000 0.507 103 I N 0.425 120.976 120.570 -0.031 0.000 2.395 103 I HA 0.239 4.405 4.170 -0.006 0.000 0.289 103 I C 0.809 176.886 176.117 -0.066 0.000 1.023 103 I CA -0.495 60.782 61.300 -0.039 0.000 1.350 103 I CB 1.035 39.009 38.000 -0.043 0.000 1.409 103 I HN -0.026 nan 8.210 nan 0.000 0.507 104 K N 5.666 126.018 120.400 -0.079 0.000 2.383 104 K HA 0.425 4.742 4.320 -0.006 0.000 0.286 104 K C -0.198 176.217 176.600 -0.309 0.000 1.051 104 K CA -0.248 55.916 56.287 -0.204 0.000 0.974 104 K CB 0.803 33.186 32.500 -0.196 0.000 0.968 104 K HN 0.683 nan 8.250 nan 0.000 0.475 105 A N 5.103 127.742 122.820 -0.303 0.000 2.394 105 A HA 0.211 4.528 4.320 -0.006 0.000 0.333 105 A C -0.742 176.705 177.584 -0.228 0.000 1.397 105 A CA -0.807 51.112 52.037 -0.196 0.000 0.884 105 A CB 0.109 19.044 19.000 -0.108 0.000 1.147 105 A HN 0.667 nan 8.150 nan 0.000 0.505 106 H N 1.545 120.626 119.070 0.018 0.000 2.582 106 H HA 0.575 5.127 4.556 -0.007 0.000 0.345 106 H C 0.418 175.755 175.328 0.016 0.000 1.104 106 H CA 0.858 56.926 56.048 0.035 0.000 1.390 106 H CB 1.541 31.348 29.762 0.074 0.000 1.461 106 H HN 0.808 nan 8.280 nan 0.000 0.551 107 S N 0.678 116.455 115.700 0.129 0.000 2.611 107 S HA 0.240 4.706 4.470 -0.006 0.000 0.268 107 S C -0.155 174.473 174.600 0.046 0.000 1.156 107 S CA -0.845 57.395 58.200 0.066 0.000 0.817 107 S CB 1.160 64.369 63.200 0.015 0.000 1.122 107 S HN 0.692 nan 8.310 nan 0.000 0.466 108 T N -0.700 113.859 114.554 0.009 0.000 2.813 108 T HA 0.597 4.943 4.350 -0.006 0.000 0.297 108 T C 1.719 176.390 174.700 -0.048 0.000 1.036 108 T CA -0.131 61.947 62.100 -0.036 0.000 1.044 108 T CB 0.302 69.102 68.868 -0.113 0.000 0.993 108 T HN 1.500 nan 8.240 nan 0.000 0.535 109 A N 0.911 123.694 122.820 -0.063 0.000 1.908 109 A HA -0.005 4.311 4.320 -0.006 0.000 0.218 109 A C 2.175 179.715 177.584 -0.073 0.000 1.181 109 A CA 1.607 53.610 52.037 -0.057 0.000 0.627 109 A CB -1.032 17.934 19.000 -0.057 0.000 0.818 109 A HN 0.832 nan 8.150 nan 0.000 0.445 110 L N -0.265 120.885 121.223 -0.122 0.000 2.046 110 L HA -0.102 4.235 4.340 -0.006 0.000 0.208 110 L C 2.420 179.240 176.870 -0.085 0.000 1.077 110 L CA 2.758 57.523 54.840 -0.126 0.000 0.747 110 L CB -1.101 40.828 42.059 -0.216 0.000 0.896 110 L HN 0.361 nan 8.230 nan 0.000 0.432 111 T N -0.163 114.343 114.554 -0.081 0.000 2.788 111 T HA -0.149 4.198 4.350 -0.006 0.000 0.268 111 T C 1.903 176.590 174.700 -0.022 0.000 1.044 111 T CA 1.275 63.349 62.100 -0.043 0.000 1.139 111 T CB -0.460 68.388 68.868 -0.034 0.000 0.867 111 T HN 0.536 nan 8.240 nan 0.000 0.454 112 A N 1.529 124.337 122.820 -0.022 0.000 1.902 112 A HA -0.132 4.184 4.320 -0.006 0.000 0.217 112 A C 2.191 179.779 177.584 0.007 0.000 1.181 112 A CA 1.597 53.630 52.037 -0.005 0.000 0.623 112 A CB -0.500 18.495 19.000 -0.009 0.000 0.818 112 A HN 0.562 nan 8.150 nan 0.000 0.443 113 E N -0.229 119.967 120.200 -0.006 0.000 2.077 113 E HA -0.134 4.212 4.350 -0.006 0.000 0.193 113 E C 1.916 178.529 176.600 0.022 0.000 0.989 113 E CA 1.179 57.581 56.400 0.002 0.000 0.800 113 E CB -0.257 29.434 29.700 -0.014 0.000 0.746 113 E HN 0.623 nan 8.360 nan 0.000 0.452 114 L N 0.366 121.602 121.223 0.022 0.000 2.156 114 L HA -0.080 4.256 4.340 -0.006 0.000 0.208 114 L C 2.548 179.481 176.870 0.104 0.000 1.095 114 L CA 0.566 55.437 54.840 0.051 0.000 0.770 114 L CB -0.416 41.661 42.059 0.031 0.000 0.914 114 L HN 0.138 nan 8.230 nan 0.000 0.439 115 A N 0.546 123.426 122.820 0.100 0.000 1.865 115 A HA -0.281 4.035 4.320 -0.006 0.000 0.217 115 A C 2.407 180.107 177.584 0.192 0.000 1.191 115 A CA 2.134 54.283 52.037 0.188 0.000 0.623 115 A CB -0.505 18.560 19.000 0.109 0.000 0.826 115 A HN 0.316 nan 8.150 nan 0.000 0.444 116 K N -0.172 120.289 120.400 0.102 0.000 2.032 116 K HA -0.224 4.092 4.320 -0.006 0.000 0.209 116 K C 2.212 178.842 176.600 0.051 0.000 1.048 116 K CA 1.960 58.287 56.287 0.066 0.000 0.927 116 K CB -0.215 32.308 32.500 0.039 0.000 0.712 116 K HN 0.460 nan 8.250 nan 0.000 0.441 117 K N 0.222 120.656 120.400 0.056 0.000 2.097 117 K HA -0.107 4.209 4.320 -0.006 0.000 0.206 117 K C 1.000 177.627 176.600 0.046 0.000 1.049 117 K CA 1.524 57.838 56.287 0.045 0.000 0.933 117 K CB 0.036 32.566 32.500 0.049 0.000 0.717 117 K HN 0.171 nan 8.250 nan 0.000 0.442 118 N N -0.163 118.592 118.700 0.091 0.000 2.383 118 N HA 0.047 4.783 4.740 -0.006 0.000 0.192 118 N C 0.512 175.922 175.510 -0.166 0.000 1.141 118 N CA 0.946 54.044 53.050 0.080 0.000 0.851 118 N CB 0.898 39.565 38.487 0.299 0.000 0.976 118 N HN 0.453 nan 8.380 nan 0.000 0.465 119 G N -0.306 108.409 108.800 -0.142 0.000 2.141 119 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.242 119 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.242 119 G C -0.482 174.226 174.900 -0.321 0.000 0.982 119 G CA -0.117 44.838 45.100 -0.242 0.000 0.662 119 G HN 0.334 nan 8.290 nan 0.000 0.527 120 Y N 0.601 120.916 120.300 0.026 0.000 2.453 120 Y HA 0.592 5.136 4.550 -0.009 0.000 0.326 120 Y C 1.049 176.954 175.900 0.010 0.000 1.186 120 Y CA -1.043 57.069 58.100 0.019 0.000 1.200 120 Y CB 0.727 39.199 38.460 0.020 0.000 1.247 120 Y HN 0.195 nan 8.280 nan 0.000 0.482 121 E N 1.070 121.381 120.200 0.185 0.000 2.422 121 E HA 0.015 4.362 4.350 -0.006 0.000 0.260 121 E C -0.852 175.799 176.600 0.085 0.000 1.108 121 E CA -0.067 56.391 56.400 0.097 0.000 0.943 121 E CB 0.474 30.213 29.700 0.066 0.000 0.961 121 E HN 0.551 nan 8.360 nan 0.000 0.443 122 E N 2.426 122.653 120.200 0.045 0.000 2.216 122 E HA 0.196 4.543 4.350 -0.006 0.000 0.279 122 E C -2.085 174.515 176.600 0.000 0.000 0.997 122 E CA -1.947 54.470 56.400 0.028 0.000 0.817 122 E CB 1.119 30.830 29.700 0.018 0.000 1.096 122 E HN 0.277 nan 8.360 nan 0.000 0.393 123 P HA 0.056 nan 4.420 nan 0.000 0.289 123 P C 0.575 177.857 177.300 -0.031 0.000 1.299 123 P CA -0.235 62.844 63.100 -0.035 0.000 0.766 123 P CB 0.829 32.506 31.700 -0.038 0.000 1.226 124 L N -1.397 119.799 121.223 -0.045 0.000 2.156 124 L HA 0.032 4.369 4.340 -0.006 0.000 0.208 124 L C 1.799 178.667 176.870 -0.004 0.000 1.095 124 L CA 1.482 56.302 54.840 -0.033 0.000 0.770 124 L CB -1.213 40.811 42.059 -0.059 0.000 0.914 124 L HN 0.721 nan 8.230 nan 0.000 0.439 125 G N 0.371 109.175 108.800 0.006 0.000 2.153 125 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.252 125 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.252 125 G C 0.568 175.481 174.900 0.022 0.000 0.994 125 G CA 0.642 45.746 45.100 0.006 0.000 0.698 125 G HN 0.562 nan 8.290 nan 0.000 0.521 126 D N -0.230 120.204 120.400 0.056 0.000 2.234 126 D HA 0.024 4.660 4.640 -0.006 0.000 0.205 126 D C 1.519 177.863 176.300 0.074 0.000 0.962 126 D CA 0.203 54.250 54.000 0.077 0.000 0.855 126 D CB -0.194 40.688 40.800 0.137 0.000 0.951 126 D HN 0.524 nan 8.370 nan 0.000 0.500 127 L N 0.955 122.226 121.223 0.080 0.000 2.426 127 L HA 0.161 4.497 4.340 -0.006 0.000 0.271 127 L C 0.889 177.783 176.870 0.040 0.000 1.169 127 L CA -0.174 54.708 54.840 0.070 0.000 0.836 127 L CB 0.549 42.658 42.059 0.084 0.000 1.112 127 L HN -0.073 nan 8.230 nan 0.000 0.465 128 Q N 0.682 120.513 119.800 0.051 0.000 2.166 128 Q HA 0.238 4.574 4.340 -0.006 0.000 0.226 128 Q C 1.059 177.106 176.000 0.078 0.000 0.989 128 Q CA -0.708 55.122 55.803 0.045 0.000 0.966 128 Q CB 1.101 29.867 28.738 0.048 0.000 1.173 128 Q HN 0.597 nan 8.270 nan 0.000 0.509 129 T N -0.417 114.191 114.554 0.091 0.000 2.699 129 T HA -0.083 4.263 4.350 -0.006 0.000 0.268 129 T C 0.473 175.330 174.700 0.262 0.000 1.036 129 T CA 0.957 63.160 62.100 0.173 0.000 1.147 129 T CB 0.084 69.057 68.868 0.175 0.000 0.862 129 T HN 0.236 nan 8.240 nan 0.000 0.446 130 V N 1.593 121.629 119.914 0.204 0.000 2.483 130 V HA 0.434 4.550 4.120 -0.006 0.000 0.297 130 V C -0.475 175.697 176.094 0.130 0.000 1.027 130 V CA -0.706 61.717 62.300 0.205 0.000 0.855 130 V CB 1.950 33.853 31.823 0.134 0.000 0.995 130 V HN 0.168 nan 8.190 nan 0.000 0.424 131 T N 4.566 119.200 114.554 0.133 0.000 2.841 131 T HA 0.432 4.779 4.350 -0.006 0.000 0.285 131 T C -0.455 174.293 174.700 0.080 0.000 0.991 131 T CA -0.608 61.541 62.100 0.083 0.000 0.966 131 T CB 1.033 69.942 68.868 0.068 0.000 0.962 131 T HN 0.549 nan 8.240 nan 0.000 0.438 132 N N 3.321 122.047 118.700 0.043 0.000 2.408 132 N HA 0.583 5.320 4.740 -0.006 0.000 0.280 132 N C -1.027 174.457 175.510 -0.043 0.000 1.002 132 N CA -0.379 52.688 53.050 0.028 0.000 0.907 132 N CB 1.776 40.284 38.487 0.035 0.000 1.161 132 N HN 0.449 nan 8.380 nan 0.000 0.488 133 L N 1.162 122.338 121.223 -0.078 0.000 2.333 133 L HA 0.582 4.918 4.340 -0.006 0.000 0.263 133 L C -0.107 176.598 176.870 -0.276 0.000 1.014 133 L CA -0.738 53.948 54.840 -0.257 0.000 0.820 133 L CB 2.297 44.144 42.059 -0.355 0.000 1.352 133 L HN 0.256 nan 8.230 nan 0.000 0.421 134 K N 1.300 121.417 120.400 -0.473 0.000 2.535 134 K HA 0.547 4.863 4.320 -0.006 0.000 0.250 134 K C -2.004 174.323 176.600 -0.455 0.000 0.948 134 K CA -0.452 55.655 56.287 -0.300 0.000 0.796 134 K CB 1.518 33.932 32.500 -0.143 0.000 1.216 134 K HN 0.332 nan 8.250 nan 0.000 0.432 135 F N 3.060 123.003 119.950 -0.012 0.000 2.434 135 F HA 0.346 4.869 4.527 -0.007 0.000 0.355 135 F C 1.059 176.857 175.800 -0.005 0.000 1.115 135 F CA 0.241 58.235 58.000 -0.010 0.000 1.010 135 F CB 1.613 40.603 39.000 -0.015 0.000 1.234 135 F HN 0.929 nan 8.300 nan 0.000 0.439 136 G N 3.288 112.165 108.800 0.128 0.000 2.602 136 G HA2 -0.466 3.490 3.960 -0.006 0.000 0.310 136 G HA3 -0.466 3.490 3.960 -0.006 0.000 0.310 136 G C 0.901 175.833 174.900 0.052 0.000 1.183 136 G CA 0.939 46.085 45.100 0.076 0.000 0.979 136 G HN 0.633 nan 8.290 nan 0.000 0.545 137 N N 0.005 118.739 118.700 0.056 0.000 2.280 137 N HA 0.307 5.044 4.740 -0.006 0.000 0.192 137 N C 0.784 176.326 175.510 0.055 0.000 1.109 137 N CA 0.553 53.626 53.050 0.038 0.000 0.855 137 N CB 0.021 38.524 38.487 0.028 0.000 0.974 137 N HN 0.505 nan 8.380 nan 0.000 0.482 138 M N 1.415 121.074 119.600 0.099 0.000 2.077 138 M HA 0.260 4.737 4.480 -0.006 0.000 0.348 138 M C -0.864 175.516 176.300 0.133 0.000 1.252 138 M CA -0.255 55.126 55.300 0.135 0.000 1.096 138 M CB 0.376 33.069 32.600 0.155 0.000 1.568 138 M HN -0.163 nan 8.290 nan 0.000 0.456 139 K N 3.757 124.208 120.400 0.085 0.000 2.234 139 K HA 0.607 4.923 4.320 -0.006 0.000 0.282 139 K C -1.209 175.444 176.600 0.088 0.000 1.039 139 K CA -0.573 55.747 56.287 0.055 0.000 0.928 139 K CB 1.122 33.631 32.500 0.016 0.000 1.039 139 K HN 0.522 nan 8.250 nan 0.000 0.470 140 V N 2.394 122.371 119.914 0.104 0.000 2.686 140 V HA 0.241 4.357 4.120 -0.006 0.000 0.306 140 V C -0.679 175.500 176.094 0.141 0.000 1.065 140 V CA -0.873 61.509 62.300 0.136 0.000 0.894 140 V CB 1.785 33.742 31.823 0.223 0.000 1.004 140 V HN 0.790 nan 8.190 nan 0.000 0.424 141 E N 2.516 122.837 120.200 0.201 0.000 2.183 141 E HA 0.664 5.010 4.350 -0.006 0.000 0.271 141 E C -0.548 176.212 176.600 0.266 0.000 0.919 141 E CA -0.454 56.093 56.400 0.245 0.000 0.781 141 E CB 1.926 31.840 29.700 0.355 0.000 1.140 141 E HN 0.854 nan 8.360 nan 0.000 0.402 142 T N 1.125 115.819 114.554 0.235 0.000 2.895 142 T HA 0.604 4.950 4.350 -0.006 0.000 0.283 142 T C -0.807 174.107 174.700 0.356 0.000 1.014 142 T CA -0.731 61.523 62.100 0.257 0.000 1.037 142 T CB 0.953 69.928 68.868 0.179 0.000 1.006 142 T HN 0.346 nan 8.240 nan 0.000 0.468 143 F N 3.216 123.268 119.950 0.171 0.000 2.607 143 F HA 0.495 5.020 4.527 -0.003 0.000 0.322 143 F C -1.986 173.904 175.800 0.150 0.000 1.176 143 F CA -2.165 55.925 58.000 0.149 0.000 0.977 143 F CB 1.483 40.580 39.000 0.162 0.000 1.242 143 F HN 0.797 nan 8.300 nan 0.000 0.465 144 Y N 9.611 129.714 120.300 -0.328 0.000 2.425 144 Y HA 0.480 5.025 4.550 -0.009 0.000 0.347 144 Y C -1.982 173.357 175.900 -0.936 0.000 0.976 144 Y CA -2.589 55.230 58.100 -0.469 0.000 1.190 144 Y CB 1.197 39.525 38.460 -0.220 0.000 1.136 144 Y HN 0.442 nan 8.280 nan 0.000 0.517 145 P HA 0.292 nan 4.420 nan 0.000 0.257 145 P C 0.079 176.840 177.300 -0.899 0.000 1.241 145 P CA 0.985 63.341 63.100 -1.240 0.000 0.816 145 P CB 0.842 32.073 31.700 -0.782 0.000 1.150 146 G N 0.225 108.166 108.800 -1.432 0.000 2.371 146 G HA2 -0.066 3.890 3.960 -0.006 0.000 0.663 146 G HA3 -0.066 3.890 3.960 -0.006 0.000 0.663 146 G C -1.424 173.079 174.900 -0.662 0.000 1.311 146 G CA -1.001 43.546 45.100 -0.922 0.000 0.985 146 G HN 0.056 nan 8.290 nan 0.000 0.566 147 K N -0.077 120.122 120.400 -0.334 0.000 2.202 147 K HA 0.613 4.930 4.320 -0.006 0.000 0.264 147 K C 0.981 177.440 176.600 -0.235 0.000 1.010 147 K CA 0.288 56.404 56.287 -0.285 0.000 0.940 147 K CB 1.460 33.661 32.500 -0.498 0.000 0.983 147 K HN 1.156 nan 8.250 nan 0.000 0.475 148 G N 0.125 108.734 108.800 -0.318 0.000 3.504 148 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.157 148 G HA3 -0.138 3.818 3.960 -0.006 0.000 0.157 148 G C 0.594 174.870 174.900 -1.041 0.000 1.245 148 G CA -0.086 44.604 45.100 -0.683 0.000 1.410 148 G HN 0.731 nan 8.290 nan 0.000 0.731 149 H N 1.378 119.409 119.070 -1.732 0.000 2.352 149 H HA 0.109 4.666 4.556 0.002 0.000 0.299 149 H C 1.298 176.323 175.328 -0.505 0.000 1.097 149 H CA 2.720 58.033 56.048 -1.225 0.000 1.311 149 H CB -0.096 29.147 29.762 -0.866 0.000 1.377 149 H HN 0.606 nan 8.280 nan 0.000 0.504 150 T N -3.755 110.465 114.554 -0.557 0.000 2.838 150 T HA 0.182 4.528 4.350 -0.006 0.000 0.292 150 T C 0.918 175.546 174.700 -0.120 0.000 1.113 150 T CA -0.438 61.467 62.100 -0.325 0.000 1.008 150 T CB 1.547 70.141 68.868 -0.457 0.000 1.259 150 T HN 0.274 nan 8.240 nan 0.000 0.520 151 E N 0.254 120.450 120.200 -0.007 0.000 2.153 151 E HA -0.183 4.163 4.350 -0.006 0.000 0.194 151 E C 1.011 177.564 176.600 -0.078 0.000 0.988 151 E CA 1.766 58.055 56.400 -0.186 0.000 0.811 151 E CB 0.024 29.652 29.700 -0.119 0.000 0.746 151 E HN 0.731 nan 8.360 nan 0.000 0.466 152 D N -0.327 120.041 120.400 -0.054 0.000 2.407 152 D HA -0.091 4.545 4.640 -0.006 0.000 0.208 152 D C 0.014 176.366 176.300 0.087 0.000 1.083 152 D CA -0.307 53.671 54.000 -0.038 0.000 0.844 152 D CB -0.862 39.891 40.800 -0.079 0.000 0.967 152 D HN 0.219 nan 8.370 nan 0.000 0.506 153 N N 1.841 120.556 118.700 0.026 0.000 2.357 153 N HA 0.026 4.762 4.740 -0.006 0.000 0.257 153 N C 0.470 176.027 175.510 0.078 0.000 1.250 153 N CA 0.021 53.070 53.050 -0.002 0.000 0.862 153 N CB 0.745 39.123 38.487 -0.181 0.000 1.066 153 N HN 0.309 nan 8.380 nan 0.000 0.468 154 I N -1.735 118.888 120.570 0.087 0.000 2.910 154 I HA 0.658 4.824 4.170 -0.006 0.000 0.310 154 I C -0.027 176.133 176.117 0.071 0.000 1.043 154 I CA -1.397 59.952 61.300 0.081 0.000 1.053 154 I CB 1.829 39.904 38.000 0.126 0.000 1.242 154 I HN 0.408 nan 8.210 nan 0.000 0.452 155 V N 1.876 121.851 119.914 0.102 0.000 2.994 155 V HA 0.796 4.912 4.120 -0.006 0.000 0.318 155 V C -0.448 175.776 176.094 0.217 0.000 1.085 155 V CA -0.657 61.741 62.300 0.163 0.000 0.998 155 V CB 1.682 33.637 31.823 0.220 0.000 1.063 155 V HN 0.652 nan 8.190 nan 0.000 0.447 156 V N 2.551 122.578 119.914 0.188 0.000 2.588 156 V HA 0.486 4.602 4.120 -0.006 0.000 0.304 156 V C -0.885 175.337 176.094 0.213 0.000 1.042 156 V CA -0.370 62.044 62.300 0.191 0.000 0.877 156 V CB 1.810 33.702 31.823 0.114 0.000 0.996 156 V HN 1.075 nan 8.190 nan 0.000 0.425 157 W N 6.340 127.610 121.300 -0.050 0.000 2.656 157 W HA 0.658 5.314 4.660 -0.007 0.000 0.327 157 W C -1.943 174.530 176.519 -0.077 0.000 1.041 157 W CA -0.974 56.250 57.345 -0.203 0.000 1.229 157 W CB 1.849 31.030 29.460 -0.466 0.000 1.397 157 W HN 0.446 nan 8.180 nan 0.000 0.479 158 L N 8.897 129.782 121.223 -0.563 0.000 2.297 158 L HA 0.251 4.587 4.340 -0.006 0.000 0.277 158 L C -1.278 175.118 176.870 -0.789 0.000 1.040 158 L CA -1.713 52.873 54.840 -0.423 0.000 0.867 158 L CB 1.404 43.352 42.059 -0.184 0.000 1.244 158 L HN 0.248 nan 8.230 nan 0.000 0.433 159 P HA -0.118 nan 4.420 nan 0.000 0.226 159 P C 0.912 178.033 177.300 -0.299 0.000 1.153 159 P CA 0.938 63.766 63.100 -0.454 0.000 0.777 159 P CB 0.452 32.164 31.700 0.022 0.000 0.794 160 Q N -1.680 117.947 119.800 -0.289 0.000 2.378 160 Q HA -0.064 4.272 4.340 -0.006 0.000 0.205 160 Q C 0.929 176.542 176.000 -0.645 0.000 0.954 160 Q CA 1.088 56.626 55.803 -0.442 0.000 0.901 160 Q CB -0.213 28.194 28.738 -0.551 0.000 0.981 160 Q HN 0.430 nan 8.270 nan 0.000 0.483 161 Y N -1.137 118.978 120.300 -0.308 0.000 2.432 161 Y HA 0.242 4.788 4.550 -0.006 0.000 0.252 161 Y C -0.121 175.561 175.900 -0.364 0.000 1.097 161 Y CA -0.603 57.327 58.100 -0.284 0.000 1.250 161 Y CB 0.409 38.710 38.460 -0.266 0.000 1.245 161 Y HN 0.005 nan 8.280 nan 0.000 0.522 162 N N 1.314 119.713 118.700 -0.501 0.000 2.725 162 N HA -0.210 4.526 4.740 -0.006 0.000 0.251 162 N C -0.924 174.229 175.510 -0.595 0.000 1.031 162 N CA 0.223 52.817 53.050 -0.759 0.000 0.720 162 N CB -1.179 37.251 38.487 -0.096 0.000 0.930 162 N HN 0.284 nan 8.380 nan 0.000 0.543 163 I N 1.192 121.353 120.570 -0.681 0.000 2.354 163 I HA 0.327 4.493 4.170 -0.006 0.000 0.292 163 I C -0.179 175.806 176.117 -0.220 0.000 0.989 163 I CA -0.779 60.336 61.300 -0.308 0.000 1.188 163 I CB 1.453 39.311 38.000 -0.238 0.000 1.342 163 I HN 0.029 nan 8.210 nan 0.000 0.457 164 L N 8.240 129.502 121.223 0.065 0.000 2.313 164 L HA 0.508 4.845 4.340 -0.006 0.000 0.283 164 L C -0.752 176.172 176.870 0.090 0.000 1.013 164 L CA -0.387 54.573 54.840 0.199 0.000 0.816 164 L CB 1.697 43.918 42.059 0.270 0.000 1.236 164 L HN 0.277 nan 8.230 nan 0.000 0.419 165 V N 6.089 126.051 119.914 0.080 0.000 2.334 165 V HA 0.356 4.472 4.120 -0.006 0.000 0.267 165 V C 1.179 177.316 176.094 0.070 0.000 1.040 165 V CA 0.226 62.551 62.300 0.041 0.000 0.866 165 V CB 0.575 32.406 31.823 0.012 0.000 1.019 165 V HN 0.980 nan 8.190 nan 0.000 0.468 166 G N 3.075 111.915 108.800 0.066 0.000 2.494 166 G HA2 0.374 4.330 3.960 -0.006 0.000 0.216 166 G HA3 0.374 4.330 3.960 -0.006 0.000 0.216 166 G C 0.953 175.887 174.900 0.056 0.000 1.140 166 G CA 0.699 45.851 45.100 0.085 0.000 0.801 166 G HN 1.262 nan 8.290 nan 0.000 0.536 167 G N 0.677 109.487 108.800 0.017 0.000 2.598 167 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.269 167 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.269 167 G C 0.343 175.239 174.900 -0.007 0.000 1.289 167 G CA 0.320 45.417 45.100 -0.006 0.000 0.926 167 G HN 0.192 nan 8.290 nan 0.000 0.567 168 D N 0.076 120.444 120.400 -0.053 0.000 2.363 168 D HA 0.105 4.741 4.640 -0.006 0.000 0.226 168 D C 2.303 178.527 176.300 -0.127 0.000 1.020 168 D CA 0.351 54.242 54.000 -0.181 0.000 0.892 168 D CB 0.172 40.569 40.800 -0.672 0.000 0.900 168 D HN 0.325 nan 8.370 nan 0.000 0.531 169 L N 0.098 121.301 121.223 -0.033 0.000 2.201 169 L HA -0.048 4.288 4.340 -0.006 0.000 0.212 169 L C 0.248 177.381 176.870 0.438 0.000 1.105 169 L CA 0.969 55.878 54.840 0.114 0.000 0.775 169 L CB 0.367 42.428 42.059 0.003 0.000 0.913 169 L HN -0.245 nan 8.230 nan 0.000 0.440 170 V N 1.063 121.130 119.914 0.255 0.000 2.487 170 V HA 0.389 4.506 4.120 -0.006 0.000 0.298 170 V C -0.217 175.991 176.094 0.190 0.000 1.028 170 V CA -1.083 61.350 62.300 0.221 0.000 0.860 170 V CB 1.520 33.438 31.823 0.158 0.000 0.991 170 V HN -0.052 nan 8.190 nan 0.000 0.427 171 K N 2.203 122.708 120.400 0.174 0.000 2.087 171 K HA 0.547 4.863 4.320 -0.006 0.000 0.255 171 K C 0.472 177.193 176.600 0.203 0.000 0.988 171 K CA -0.291 56.099 56.287 0.173 0.000 0.915 171 K CB 1.783 34.349 32.500 0.110 0.000 1.043 171 K HN 0.831 nan 8.250 nan 0.000 0.457 172 S N -0.741 115.071 115.700 0.187 0.000 2.624 172 S HA 0.008 4.475 4.470 -0.006 0.000 0.263 172 S C 1.357 176.037 174.600 0.134 0.000 1.287 172 S CA -0.036 58.249 58.200 0.143 0.000 0.990 172 S CB 0.984 64.249 63.200 0.108 0.000 0.950 172 S HN 0.610 nan 8.310 nan 0.000 0.561 173 T N 0.489 115.037 114.554 -0.010 0.000 2.833 173 T HA -0.126 4.221 4.350 -0.006 0.000 0.269 173 T C 1.856 176.364 174.700 -0.321 0.000 1.054 173 T CA 1.948 63.898 62.100 -0.249 0.000 1.135 173 T CB -1.025 67.748 68.868 -0.158 0.000 0.869 173 T HN 0.869 nan 8.240 nan 0.000 0.466 174 S N 0.294 115.943 115.700 -0.085 0.000 2.528 174 S HA 0.501 4.967 4.470 -0.006 0.000 0.219 174 S C 0.954 175.594 174.600 0.065 0.000 0.985 174 S CA 0.208 58.392 58.200 -0.027 0.000 0.914 174 S CB -0.273 62.926 63.200 -0.000 0.000 0.776 174 S HN 0.607 nan 8.310 nan 0.000 0.526 175 A N 1.590 124.502 122.820 0.153 0.000 2.477 175 A HA 0.455 4.771 4.320 -0.006 0.000 0.246 175 A C 0.720 178.439 177.584 0.225 0.000 1.078 175 A CA -0.357 51.785 52.037 0.175 0.000 0.770 175 A CB 0.241 19.346 19.000 0.175 0.000 1.011 175 A HN 0.532 nan 8.150 nan 0.000 0.494 176 K N 0.754 121.220 120.400 0.112 0.000 2.413 176 K HA 0.156 4.472 4.320 -0.006 0.000 0.204 176 K C -0.628 175.981 176.600 0.015 0.000 1.041 176 K CA -0.077 56.253 56.287 0.071 0.000 1.082 176 K CB 0.655 33.190 32.500 0.058 0.000 0.871 176 K HN 0.734 nan 8.250 nan 0.000 0.535 177 D N 0.473 120.883 120.400 0.017 0.000 2.780 177 D HA 0.196 4.832 4.640 -0.006 0.000 0.242 177 D C 0.482 176.789 176.300 0.011 0.000 1.135 177 D CA -0.473 53.532 54.000 0.008 0.000 0.859 177 D CB 1.951 42.767 40.800 0.027 0.000 1.530 177 D HN -0.103 nan 8.370 nan 0.000 0.493 178 L N 2.381 123.605 121.223 0.001 0.000 2.552 178 L HA 0.211 4.547 4.340 -0.006 0.000 0.227 178 L C 1.590 178.587 176.870 0.212 0.000 1.146 178 L CA 0.740 55.605 54.840 0.042 0.000 0.858 178 L CB -0.667 41.363 42.059 -0.047 0.000 0.969 178 L HN 0.740 nan 8.230 nan 0.000 0.451 179 G N 0.503 109.394 108.800 0.152 0.000 2.584 179 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.229 179 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.229 179 G C -0.199 174.821 174.900 0.199 0.000 1.320 179 G CA -0.307 44.897 45.100 0.173 0.000 0.891 179 G HN 0.244 nan 8.290 nan 0.000 0.573 180 N N 0.653 119.486 118.700 0.221 0.000 2.452 180 N HA 0.261 4.997 4.740 -0.006 0.000 0.266 180 N C 1.342 176.956 175.510 0.173 0.000 1.175 180 N CA 0.655 53.801 53.050 0.160 0.000 0.945 180 N CB 1.147 39.708 38.487 0.124 0.000 1.063 180 N HN 1.439 nan 8.380 nan 0.000 0.472 181 V N 1.580 121.566 119.914 0.121 0.000 3.319 181 V HA 0.371 4.487 4.120 -0.006 0.000 0.317 181 V C 1.689 177.792 176.094 0.015 0.000 1.411 181 V CA 0.364 62.726 62.300 0.104 0.000 1.112 181 V CB -0.304 31.608 31.823 0.147 0.000 1.031 181 V HN 0.539 nan 8.190 nan 0.000 0.448 182 A N 0.722 123.547 122.820 0.008 0.000 1.933 182 A HA -0.135 4.181 4.320 -0.006 0.000 0.218 182 A C 1.691 179.243 177.584 -0.054 0.000 1.175 182 A CA 2.157 54.184 52.037 -0.018 0.000 0.628 182 A CB -0.394 18.607 19.000 0.001 0.000 0.814 182 A HN 0.546 nan 8.150 nan 0.000 0.444 183 D N -0.777 119.599 120.400 -0.040 0.000 2.363 183 D HA 0.413 5.049 4.640 -0.006 0.000 0.214 183 D C 0.566 176.770 176.300 -0.161 0.000 1.093 183 D CA 0.638 54.605 54.000 -0.056 0.000 0.837 183 D CB 0.239 41.095 40.800 0.094 0.000 0.948 183 D HN 0.432 nan 8.370 nan 0.000 0.507 184 A N 0.048 122.755 122.820 -0.188 0.000 2.271 184 A HA 0.492 4.808 4.320 -0.006 0.000 0.288 184 A C -0.936 176.467 177.584 -0.302 0.000 1.094 184 A CA -0.326 51.616 52.037 -0.159 0.000 0.828 184 A CB 0.466 19.481 19.000 0.024 0.000 1.091 184 A HN 0.074 nan 8.150 nan 0.000 0.493 185 Y N 1.321 121.610 120.300 -0.018 0.000 2.863 185 Y HA 0.308 4.868 4.550 0.017 0.000 0.348 185 Y C 1.051 177.048 175.900 0.161 0.000 1.028 185 Y CA -0.474 57.650 58.100 0.039 0.000 1.213 185 Y CB 0.991 39.444 38.460 -0.013 0.000 1.120 185 Y HN 0.300 nan 8.280 nan 0.000 0.598 186 V N 0.976 121.047 119.914 0.262 0.000 2.343 186 V HA -0.295 3.821 4.120 -0.006 0.000 0.247 186 V C 1.872 178.106 176.094 0.234 0.000 1.051 186 V CA 1.934 64.424 62.300 0.317 0.000 1.036 186 V CB -0.147 31.782 31.823 0.177 0.000 0.654 186 V HN 0.742 nan 8.190 nan 0.000 0.451 187 N N 0.065 118.865 118.700 0.166 0.000 2.244 187 N HA -0.161 4.575 4.740 -0.006 0.000 0.183 187 N C 1.803 177.397 175.510 0.139 0.000 1.016 187 N CA 1.360 54.482 53.050 0.121 0.000 0.866 187 N CB -0.046 38.497 38.487 0.093 0.000 0.980 187 N HN 0.625 nan 8.380 nan 0.000 0.430 188 E N -0.558 119.752 120.200 0.182 0.000 2.299 188 E HA -0.106 4.240 4.350 -0.006 0.000 0.193 188 E C 1.544 178.253 176.600 0.182 0.000 0.998 188 E CA -0.026 56.457 56.400 0.137 0.000 0.851 188 E CB -0.004 29.756 29.700 0.099 0.000 0.795 188 E HN 0.381 nan 8.360 nan 0.000 0.492 189 W N 1.699 123.014 121.300 0.025 0.000 2.363 189 W HA -0.108 4.544 4.660 -0.014 0.000 0.296 189 W C 1.986 178.498 176.519 -0.012 0.000 1.212 189 W CA 1.285 58.634 57.345 0.008 0.000 1.260 189 W CB -0.454 29.025 29.460 0.033 0.000 1.131 189 W HN -0.049 nan 8.180 nan 0.000 0.530 190 S N -0.119 115.710 115.700 0.215 0.000 2.356 190 S HA -0.192 4.275 4.470 -0.006 0.000 0.223 190 S C 1.790 176.441 174.600 0.084 0.000 1.032 190 S CA 2.242 60.493 58.200 0.086 0.000 1.005 190 S CB -0.775 62.436 63.200 0.019 0.000 0.867 190 S HN 0.231 nan 8.310 nan 0.000 0.449 191 T N 2.025 116.621 114.554 0.069 0.000 2.759 191 T HA -0.070 4.276 4.350 -0.006 0.000 0.269 191 T C 2.128 176.837 174.700 0.015 0.000 1.042 191 T CA 1.486 63.604 62.100 0.031 0.000 1.140 191 T CB -0.364 68.513 68.868 0.015 0.000 0.864 191 T HN 0.338 nan 8.240 nan 0.000 0.455 192 S N 0.997 116.708 115.700 0.019 0.000 2.368 192 S HA 0.001 4.467 4.470 -0.006 0.000 0.225 192 S C 2.030 176.639 174.600 0.014 0.000 1.030 192 S CA 0.682 58.848 58.200 -0.055 0.000 0.999 192 S CB -0.276 62.847 63.200 -0.128 0.000 0.844 192 S HN 0.346 nan 8.310 nan 0.000 0.459 193 I N 1.965 122.606 120.570 0.118 0.000 2.226 193 I HA -0.102 4.064 4.170 -0.006 0.000 0.245 193 I C 2.422 178.585 176.117 0.076 0.000 1.100 193 I CA 1.239 62.614 61.300 0.125 0.000 1.374 193 I CB -1.147 36.944 38.000 0.151 0.000 1.057 193 I HN 0.297 nan 8.210 nan 0.000 0.413 194 E N 0.964 121.195 120.200 0.051 0.000 2.118 194 E HA -0.209 4.137 4.350 -0.006 0.000 0.195 194 E C 1.817 178.428 176.600 0.019 0.000 0.992 194 E CA 0.954 57.371 56.400 0.027 0.000 0.804 194 E CB -0.379 29.330 29.700 0.016 0.000 0.741 194 E HN 0.523 nan 8.360 nan 0.000 0.458 195 N N 0.520 119.236 118.700 0.027 0.000 2.166 195 N HA -0.112 4.624 4.740 -0.006 0.000 0.186 195 N C 2.035 177.598 175.510 0.088 0.000 1.019 195 N CA 0.732 53.814 53.050 0.053 0.000 0.856 195 N CB -0.389 38.139 38.487 0.067 0.000 0.993 195 N HN 0.018 nan 8.380 nan 0.000 0.426 196 V N 1.512 121.504 119.914 0.130 0.000 2.307 196 V HA -0.144 3.972 4.120 -0.006 0.000 0.245 196 V C 2.371 178.476 176.094 0.018 0.000 1.045 196 V CA 1.118 63.513 62.300 0.158 0.000 1.024 196 V CB -0.528 31.431 31.823 0.226 0.000 0.651 196 V HN 0.204 nan 8.190 nan 0.000 0.449 197 L N 0.335 121.577 121.223 0.033 0.000 2.083 197 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 197 L C 2.926 179.759 176.870 -0.063 0.000 1.083 197 L CA 2.152 56.998 54.840 0.010 0.000 0.752 197 L CB -0.825 41.250 42.059 0.026 0.000 0.899 197 L HN 0.440 nan 8.230 nan 0.000 0.433 198 K N 0.328 120.671 120.400 -0.095 0.000 2.103 198 K HA -0.152 4.165 4.320 -0.006 0.000 0.204 198 K C 2.142 178.589 176.600 -0.256 0.000 1.052 198 K CA 1.416 57.624 56.287 -0.133 0.000 0.945 198 K CB -0.681 31.758 32.500 -0.101 0.000 0.722 198 K HN 0.308 nan 8.250 nan 0.000 0.443 199 R N -1.247 118.987 120.500 -0.445 0.000 2.073 199 R HA -0.013 4.323 4.340 -0.006 0.000 0.229 199 R C -0.082 175.709 176.300 -0.849 0.000 1.120 199 R CA 1.002 56.614 56.100 -0.814 0.000 0.967 199 R CB 0.024 29.458 30.300 -1.443 0.000 0.862 199 R HN 0.502 nan 8.270 nan 0.000 0.436 200 Y N -0.287 119.760 120.300 -0.421 0.000 2.854 200 Y HA 0.331 4.876 4.550 -0.007 0.000 0.330 200 Y C 1.137 176.901 175.900 -0.228 0.000 1.037 200 Y CA -0.498 57.275 58.100 -0.544 0.000 1.263 200 Y CB 0.781 38.663 38.460 -0.963 0.000 1.120 200 Y HN 0.044 nan 8.280 nan 0.000 0.532 201 R N 1.436 121.924 120.500 -0.020 0.000 2.092 201 R HA 0.001 4.337 4.340 -0.006 0.000 0.231 201 R C 0.262 176.610 176.300 0.080 0.000 1.119 201 R CA 1.460 57.571 56.100 0.019 0.000 0.970 201 R CB -0.482 29.820 30.300 0.005 0.000 0.864 201 R HN 0.506 nan 8.270 nan 0.000 0.440 202 N N -0.085 118.702 118.700 0.144 0.000 2.407 202 N HA 0.479 5.215 4.740 -0.006 0.000 0.277 202 N C -1.450 174.233 175.510 0.289 0.000 0.995 202 N CA -0.312 52.841 53.050 0.171 0.000 0.903 202 N CB 1.864 40.438 38.487 0.146 0.000 1.218 202 N HN 0.275 nan 8.380 nan 0.000 0.487 203 I N 1.787 122.498 120.570 0.235 0.000 2.533 203 I HA 0.264 4.430 4.170 -0.006 0.000 0.290 203 I C 0.651 176.862 176.117 0.158 0.000 1.056 203 I CA -0.649 60.825 61.300 0.290 0.000 1.057 203 I CB 1.995 40.154 38.000 0.265 0.000 1.240 203 I HN 0.311 nan 8.210 nan 0.000 0.423 204 N N 3.488 122.253 118.700 0.108 0.000 2.349 204 N HA 0.224 4.960 4.740 -0.006 0.000 0.180 204 N C 0.154 175.682 175.510 0.030 0.000 1.024 204 N CA 0.542 53.619 53.050 0.045 0.000 0.869 204 N CB 0.505 38.996 38.487 0.007 0.000 1.022 204 N HN 0.692 nan 8.380 nan 0.000 0.433 205 A N 0.077 122.910 122.820 0.021 0.000 2.515 205 A HA 0.683 4.999 4.320 -0.006 0.000 0.298 205 A C -1.263 176.344 177.584 0.039 0.000 1.059 205 A CA -0.473 51.572 52.037 0.013 0.000 0.698 205 A CB 1.748 20.730 19.000 -0.031 0.000 1.289 205 A HN -0.126 nan 8.150 nan 0.000 0.404 206 V N 1.816 121.757 119.914 0.045 0.000 2.483 206 V HA 0.417 4.534 4.120 -0.006 0.000 0.297 206 V C -0.521 175.595 176.094 0.037 0.000 1.027 206 V CA -0.578 61.760 62.300 0.063 0.000 0.855 206 V CB 1.648 33.525 31.823 0.090 0.000 0.995 206 V HN 0.679 nan 8.190 nan 0.000 0.424 207 V N 7.979 127.906 119.914 0.022 0.000 2.348 207 V HA 0.349 4.465 4.120 -0.006 0.000 0.270 207 V C -1.838 174.264 176.094 0.012 0.000 1.037 207 V CA -1.508 60.791 62.300 -0.002 0.000 0.872 207 V CB 1.388 33.189 31.823 -0.037 0.000 1.002 207 V HN 0.714 nan 8.190 nan 0.000 0.464 208 P HA 0.182 nan 4.420 nan 0.000 0.276 208 P C 1.042 178.327 177.300 -0.025 0.000 1.252 208 P CA -0.103 63.019 63.100 0.038 0.000 0.802 208 P CB 1.397 33.145 31.700 0.080 0.000 1.035 209 G N 0.321 109.096 108.800 -0.041 0.000 2.442 209 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.219 209 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.219 209 G C 0.478 175.090 174.900 -0.481 0.000 1.141 209 G CA 0.815 45.777 45.100 -0.229 0.000 0.763 209 G HN 0.642 nan 8.290 nan 0.000 0.554 210 H N -1.014 118.085 119.070 0.048 0.000 2.771 210 H HA 0.512 5.065 4.556 -0.006 0.000 0.361 210 H C 0.554 175.924 175.328 0.071 0.000 1.108 210 H CA -0.081 56.013 56.048 0.078 0.000 1.201 210 H CB 1.629 31.459 29.762 0.113 0.000 1.681 210 H HN 0.546 nan 8.280 nan 0.000 0.534 211 G N 2.141 111.041 108.800 0.166 0.000 2.526 211 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.250 211 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.250 211 G C -0.820 174.122 174.900 0.070 0.000 1.289 211 G CA -0.949 44.221 45.100 0.116 0.000 0.947 211 G HN 0.565 nan 8.290 nan 0.000 0.517 212 E N -0.669 119.564 120.200 0.055 0.000 2.354 212 E HA 0.414 4.760 4.350 -0.006 0.000 0.269 212 E C 0.635 177.251 176.600 0.027 0.000 1.036 212 E CA -0.551 55.870 56.400 0.035 0.000 0.876 212 E CB 1.629 31.343 29.700 0.025 0.000 1.009 212 E HN 0.482 nan 8.360 nan 0.000 0.416 213 V N 2.558 122.480 119.914 0.014 0.000 2.673 213 V HA 0.172 4.289 4.120 -0.006 0.000 0.303 213 V C 0.871 176.971 176.094 0.010 0.000 1.046 213 V CA 0.936 63.241 62.300 0.007 0.000 1.126 213 V CB 0.849 32.666 31.823 -0.010 0.000 0.934 213 V HN 0.884 nan 8.190 nan 0.000 0.487 214 G N 3.407 112.218 108.800 0.019 0.000 3.214 214 G HA2 0.700 4.656 3.960 -0.006 0.000 0.188 214 G HA3 0.700 4.656 3.960 -0.006 0.000 0.188 214 G C -1.117 173.800 174.900 0.029 0.000 1.126 214 G CA 0.146 45.259 45.100 0.021 0.000 0.796 214 G HN 0.732 nan 8.290 nan 0.000 0.631 215 D N -1.656 118.768 120.400 0.040 0.000 2.904 215 D HA 0.248 4.884 4.640 -0.006 0.000 0.290 215 D C 1.179 177.522 176.300 0.072 0.000 1.180 215 D CA -0.652 53.380 54.000 0.053 0.000 1.065 215 D CB 0.777 41.602 40.800 0.042 0.000 1.386 215 D HN 0.405 nan 8.370 nan 0.000 0.599 216 K N -0.443 120.006 120.400 0.081 0.000 2.160 216 K HA -0.119 4.197 4.320 -0.006 0.000 0.206 216 K C 1.900 178.548 176.600 0.080 0.000 1.047 216 K CA 1.716 58.057 56.287 0.090 0.000 0.930 216 K CB -0.939 31.612 32.500 0.086 0.000 0.720 216 K HN 0.513 nan 8.250 nan 0.000 0.450 217 G N 1.518 110.357 108.800 0.065 0.000 2.517 217 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.222 217 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.222 217 G C 1.414 176.370 174.900 0.093 0.000 1.109 217 G CA 0.851 45.989 45.100 0.063 0.000 0.746 217 G HN 0.253 nan 8.290 nan 0.000 0.576 218 L N -0.407 120.874 121.223 0.097 0.000 2.083 218 L HA -0.011 4.325 4.340 -0.006 0.000 0.209 218 L C 2.884 179.840 176.870 0.143 0.000 1.083 218 L CA 0.547 55.468 54.840 0.135 0.000 0.752 218 L CB -0.429 41.700 42.059 0.116 0.000 0.899 218 L HN 0.229 nan 8.230 nan 0.000 0.433 219 L N -0.500 120.793 121.223 0.116 0.000 2.056 219 L HA -0.215 4.121 4.340 -0.006 0.000 0.207 219 L C 2.496 179.410 176.870 0.074 0.000 1.078 219 L CA 1.133 56.034 54.840 0.102 0.000 0.749 219 L CB -0.440 41.682 42.059 0.105 0.000 0.901 219 L HN 0.235 nan 8.230 nan 0.000 0.433 220 L N -1.134 120.136 121.223 0.079 0.000 2.093 220 L HA -0.216 4.120 4.340 -0.006 0.000 0.208 220 L C 2.696 179.607 176.870 0.069 0.000 1.085 220 L CA 1.011 55.886 54.840 0.059 0.000 0.755 220 L CB -0.737 41.358 42.059 0.060 0.000 0.904 220 L HN 0.322 nan 8.230 nan 0.000 0.435 221 H N 0.163 119.232 119.070 -0.001 0.000 2.353 221 H HA -0.143 4.410 4.556 -0.005 0.000 0.300 221 H C 2.134 177.437 175.328 -0.042 0.000 1.090 221 H CA 2.116 58.156 56.048 -0.014 0.000 1.327 221 H CB -0.112 29.649 29.762 -0.001 0.000 1.383 221 H HN 0.088 nan 8.280 nan 0.000 0.508 222 T N 0.909 115.378 114.554 -0.142 0.000 2.777 222 T HA -0.076 4.270 4.350 -0.006 0.000 0.266 222 T C 2.282 176.804 174.700 -0.296 0.000 1.040 222 T CA 1.243 63.182 62.100 -0.269 0.000 1.141 222 T CB -0.294 68.511 68.868 -0.106 0.000 0.868 222 T HN 0.236 nan 8.240 nan 0.000 0.444 223 L N 0.955 122.079 121.223 -0.165 0.000 2.079 223 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 223 L C 2.575 179.352 176.870 -0.156 0.000 1.081 223 L CA 1.269 56.023 54.840 -0.142 0.000 0.752 223 L CB -0.502 41.522 42.059 -0.059 0.000 0.896 223 L HN 0.195 nan 8.230 nan 0.000 0.433 224 D N 0.191 120.504 120.400 -0.146 0.000 2.117 224 D HA -0.146 4.490 4.640 -0.006 0.000 0.198 224 D C 2.330 178.524 176.300 -0.178 0.000 0.982 224 D CA 1.114 55.043 54.000 -0.118 0.000 0.828 224 D CB -0.011 40.756 40.800 -0.055 0.000 0.967 224 D HN 0.185 nan 8.370 nan 0.000 0.464 225 L N -0.086 120.956 121.223 -0.302 0.000 2.079 225 L HA -0.155 4.181 4.340 -0.006 0.000 0.210 225 L C 2.454 179.167 176.870 -0.262 0.000 1.081 225 L CA 0.666 55.325 54.840 -0.301 0.000 0.752 225 L CB -0.320 41.492 42.059 -0.410 0.000 0.896 225 L HN 0.123 nan 8.230 nan 0.000 0.433 226 L N -0.837 120.202 121.223 -0.307 0.000 2.478 226 L HA -0.059 4.278 4.340 -0.006 0.000 0.223 226 L C 1.409 178.187 176.870 -0.154 0.000 1.140 226 L CA 0.335 55.007 54.840 -0.279 0.000 0.842 226 L CB -0.300 41.549 42.059 -0.350 0.000 0.953 226 L HN 0.157 nan 8.230 nan 0.000 0.452 227 K N 0.000 120.326 120.400 -0.123 0.000 2.780 227 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 227 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 227 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543