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 3gcd_1_A DATA FIRST_RESID 4 DATA SEQUENCE KILHNQNVNS WGPITVTPTT DGGETRFDGQ IIVQMENDPV VAKAAANLAG DATA SEQUENCE KHAESSVVVQ LDSDGNYRVV YGDPSKLDGK LRWQLVGHGR DHSETNNTRL DATA SEQUENCE SGYSADELAV KLAKFQQSFN QAENINNKPD HISIVGCSLV SDDKQKGFGH DATA SEQUENCE QFINAMDANG LRVDVSVRSS ELAVDEAGRK HTKDANGDWV QKAENNKVSL DATA SEQUENCE SW 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.513 176.600 -0.145 0.000 0.988 4 K CA 0.000 56.168 56.287 -0.199 0.000 0.838 4 K CB 0.000 32.281 32.500 -0.365 0.000 1.064 5 I N 2.896 123.401 120.570 -0.108 0.000 2.662 5 I HA -0.026 4.143 4.170 -0.001 0.000 0.285 5 I C 0.724 176.793 176.117 -0.080 0.000 1.161 5 I CA -0.509 60.740 61.300 -0.085 0.000 1.415 5 I CB -0.063 37.892 38.000 -0.074 0.000 1.385 5 I HN 0.387 nan 8.210 nan 0.000 0.552 6 L N 8.927 130.106 121.223 -0.072 0.000 2.361 6 L HA 0.194 4.533 4.340 -0.001 0.000 0.278 6 L C -0.111 176.754 176.870 -0.010 0.000 1.113 6 L CA 0.345 55.148 54.840 -0.062 0.000 0.849 6 L CB -0.144 41.872 42.059 -0.073 0.000 1.155 6 L HN 0.549 nan 8.230 nan 0.000 0.452 7 H N 4.420 123.382 119.070 -0.180 0.000 3.036 7 H HA 0.324 4.879 4.556 -0.001 0.000 0.295 7 H C -0.321 174.879 175.328 -0.214 0.000 1.124 7 H CA -0.487 55.447 56.048 -0.190 0.000 1.507 7 H CB 0.666 30.267 29.762 -0.269 0.000 1.591 7 H HN 0.810 nan 8.280 nan 0.000 0.510 8 N N 2.679 121.496 118.700 0.195 0.000 2.171 8 N HA 0.035 4.774 4.740 -0.001 0.000 0.212 8 N C -0.377 175.474 175.510 0.569 0.000 1.184 8 N CA -0.345 52.906 53.050 0.334 0.000 0.888 8 N CB 0.562 39.129 38.487 0.132 0.000 1.038 8 N HN 0.507 nan 8.380 nan 0.000 0.517 9 Q N 0.400 120.533 119.800 0.556 0.000 2.221 9 Q HA 0.269 4.608 4.340 -0.001 0.000 0.242 9 Q C -0.551 175.745 176.000 0.493 0.000 0.940 9 Q CA -0.938 55.127 55.803 0.436 0.000 0.896 9 Q CB 0.690 29.616 28.738 0.314 0.000 1.226 9 Q HN 0.186 nan 8.270 nan 0.000 0.463 10 N N 0.643 119.481 118.700 0.230 0.000 2.556 10 N HA -0.181 4.558 4.740 -0.001 0.000 0.288 10 N C 0.062 175.515 175.510 -0.095 0.000 1.226 10 N CA 0.459 53.573 53.050 0.108 0.000 0.719 10 N CB -0.594 38.004 38.487 0.185 0.000 0.923 10 N HN 0.571 nan 8.380 nan 0.000 0.544 11 V N 2.582 122.188 119.914 -0.513 0.000 2.568 11 V HA -0.234 3.885 4.120 -0.001 0.000 0.253 11 V C 2.067 177.854 176.094 -0.513 0.000 1.072 11 V CA 2.572 64.198 62.300 -1.123 0.000 1.084 11 V CB -0.510 30.772 31.823 -0.902 0.000 0.676 11 V HN 0.784 nan 8.190 nan 0.000 0.469 12 N N 0.483 119.052 118.700 -0.218 0.000 2.519 12 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 12 N C 1.565 177.094 175.510 0.033 0.000 1.062 12 N CA 1.459 54.463 53.050 -0.078 0.000 0.910 12 N CB -0.182 38.278 38.487 -0.045 0.000 0.958 12 N HN 0.669 nan 8.380 nan 0.000 0.445 13 S N -2.132 113.647 115.700 0.132 0.000 2.539 13 S HA 0.190 4.659 4.470 -0.001 0.000 0.221 13 S C -0.119 174.717 174.600 0.394 0.000 0.987 13 S CA -0.826 57.530 58.200 0.260 0.000 0.929 13 S CB -0.217 63.174 63.200 0.319 0.000 0.832 13 S HN 0.153 nan 8.310 nan 0.000 0.492 14 W N 2.423 123.714 121.300 -0.015 0.000 2.237 14 W HA 0.697 5.356 4.660 -0.001 0.000 0.335 14 W C 1.099 177.607 176.519 -0.017 0.000 1.230 14 W CA -1.051 56.256 57.345 -0.063 0.000 1.253 14 W CB -0.150 29.237 29.460 -0.121 0.000 1.129 14 W HN 0.221 nan 8.180 nan 0.000 0.590 15 G N 3.152 112.057 108.800 0.175 0.000 2.544 15 G HA2 0.421 4.380 3.960 -0.001 0.000 0.242 15 G HA3 0.421 4.380 3.960 -0.001 0.000 0.242 15 G C -2.222 172.749 174.900 0.117 0.000 1.247 15 G CA -0.828 44.336 45.100 0.107 0.000 0.840 15 G HN 0.194 nan 8.290 nan 0.000 0.578 16 P HA 0.504 nan 4.420 nan 0.000 0.297 16 P C -0.151 177.185 177.300 0.060 0.000 1.307 16 P CA -0.510 62.639 63.100 0.081 0.000 0.773 16 P CB 1.404 33.144 31.700 0.068 0.000 1.265 17 I N -4.441 116.164 120.570 0.058 0.000 3.108 17 I HA 0.717 4.887 4.170 -0.001 0.000 0.312 17 I C -0.977 175.155 176.117 0.025 0.000 1.095 17 I CA -0.769 60.547 61.300 0.027 0.000 1.000 17 I CB 2.262 40.266 38.000 0.007 0.000 1.229 17 I HN 0.048 nan 8.210 nan 0.000 0.454 18 T N 2.464 117.011 114.554 -0.011 0.000 2.928 18 T HA 0.531 4.880 4.350 -0.001 0.000 0.296 18 T C -0.721 173.932 174.700 -0.078 0.000 1.000 18 T CA -0.389 61.703 62.100 -0.013 0.000 0.989 18 T CB 1.805 70.673 68.868 -0.001 0.000 1.005 18 T HN 0.434 nan 8.240 nan 0.000 0.442 19 V N 3.190 123.028 119.914 -0.127 0.000 2.483 19 V HA 0.531 4.651 4.120 -0.001 0.000 0.295 19 V C 0.295 176.324 176.094 -0.107 0.000 1.035 19 V CA -0.600 61.557 62.300 -0.237 0.000 0.896 19 V CB 1.889 33.300 31.823 -0.687 0.000 0.986 19 V HN 0.943 nan 8.190 nan 0.000 0.447 20 T N 6.333 120.830 114.554 -0.094 0.000 2.963 20 T HA 0.380 4.730 4.350 -0.001 0.000 0.343 20 T C -2.436 172.238 174.700 -0.044 0.000 1.146 20 T CA -0.936 61.138 62.100 -0.044 0.000 1.016 20 T CB 1.092 69.938 68.868 -0.037 0.000 1.046 20 T HN 0.470 nan 8.240 nan 0.000 0.496 21 P HA 0.139 nan 4.420 nan 0.000 0.266 21 P C 0.224 177.513 177.300 -0.017 0.000 1.193 21 P CA -0.105 62.993 63.100 -0.004 0.000 0.770 21 P CB 0.424 32.151 31.700 0.044 0.000 0.836 22 T N -2.664 111.870 114.554 -0.033 0.000 2.949 22 T HA 0.518 4.867 4.350 -0.001 0.000 0.287 22 T C 0.834 175.518 174.700 -0.028 0.000 1.034 22 T CA -0.194 61.884 62.100 -0.037 0.000 1.018 22 T CB 1.156 69.989 68.868 -0.058 0.000 1.135 22 T HN 0.398 nan 8.240 nan 0.000 0.532 23 T N -2.155 112.386 114.554 -0.021 0.000 2.971 23 T HA 0.141 4.490 4.350 -0.001 0.000 0.252 23 T C 0.941 175.633 174.700 -0.014 0.000 1.022 23 T CA 0.277 62.371 62.100 -0.010 0.000 0.980 23 T CB -0.153 68.715 68.868 -0.000 0.000 1.044 23 T HN 0.759 nan 8.240 nan 0.000 0.501 24 D N 1.700 122.084 120.400 -0.026 0.000 2.328 24 D HA 0.174 4.814 4.640 -0.001 0.000 0.226 24 D C 1.870 178.147 176.300 -0.038 0.000 1.066 24 D CA 0.182 54.169 54.000 -0.021 0.000 0.861 24 D CB -0.735 40.054 40.800 -0.018 0.000 0.912 24 D HN 0.388 nan 8.370 nan 0.000 0.521 25 G N 1.056 109.810 108.800 -0.078 0.000 2.599 25 G HA2 0.061 4.021 3.960 -0.001 0.000 0.219 25 G HA3 0.061 4.021 3.960 -0.001 0.000 0.219 25 G C 1.075 175.953 174.900 -0.038 0.000 1.193 25 G CA 1.353 46.351 45.100 -0.170 0.000 0.778 25 G HN 0.880 nan 8.290 nan 0.000 0.589 26 G N -0.978 107.849 108.800 0.044 0.000 2.627 26 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.214 26 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.214 26 G C -0.369 174.641 174.900 0.184 0.000 1.331 26 G CA 0.007 45.165 45.100 0.096 0.000 0.891 26 G HN 0.632 nan 8.290 nan 0.000 0.539 27 E N -0.546 119.731 120.200 0.129 0.000 2.390 27 E HA 0.531 4.880 4.350 -0.001 0.000 0.261 27 E C -0.015 176.640 176.600 0.093 0.000 1.076 27 E CA 0.583 57.040 56.400 0.095 0.000 0.905 27 E CB 1.218 30.941 29.700 0.038 0.000 0.984 27 E HN 0.596 nan 8.360 nan 0.000 0.427 28 T N 0.571 115.112 114.554 -0.021 0.000 2.991 28 T HA 0.206 4.555 4.350 -0.001 0.000 0.303 28 T C 0.218 174.841 174.700 -0.128 0.000 1.015 28 T CA -0.802 61.228 62.100 -0.116 0.000 1.007 28 T CB 0.674 69.263 68.868 -0.466 0.000 1.034 28 T HN 0.586 nan 8.240 nan 0.000 0.446 29 R N 2.864 123.230 120.500 -0.224 0.000 2.357 29 R HA 0.148 4.487 4.340 -0.001 0.000 0.202 29 R C -0.522 175.453 176.300 -0.541 0.000 1.047 29 R CA 0.725 56.588 56.100 -0.394 0.000 1.034 29 R CB -0.452 29.536 30.300 -0.520 0.000 0.875 29 R HN 0.302 nan 8.270 nan 0.000 0.473 30 F N 1.120 121.026 119.950 -0.074 0.000 2.427 30 F HA 0.271 4.798 4.527 -0.001 0.000 0.346 30 F C 0.763 176.540 175.800 -0.039 0.000 1.120 30 F CA -1.300 56.674 58.000 -0.043 0.000 1.033 30 F CB 1.597 40.580 39.000 -0.028 0.000 1.126 30 F HN -0.170 nan 8.300 nan 0.000 0.462 31 D N 1.852 122.346 120.400 0.157 0.000 2.178 31 D HA 0.051 4.690 4.640 -0.001 0.000 0.202 31 D C 0.989 177.362 176.300 0.120 0.000 0.974 31 D CA 1.014 55.075 54.000 0.102 0.000 0.841 31 D CB 0.239 41.089 40.800 0.083 0.000 0.953 31 D HN 0.646 nan 8.370 nan 0.000 0.478 32 G N -0.460 108.437 108.800 0.162 0.000 2.692 32 G HA2 0.533 4.493 3.960 -0.001 0.000 0.291 32 G HA3 0.533 4.493 3.960 -0.001 0.000 0.291 32 G C -1.624 173.361 174.900 0.142 0.000 1.423 32 G CA -0.704 44.483 45.100 0.145 0.000 0.843 32 G HN 0.074 nan 8.290 nan 0.000 0.486 33 Q N -0.695 119.178 119.800 0.121 0.000 2.462 33 Q HA 0.727 5.066 4.340 -0.001 0.000 0.285 33 Q C -1.793 174.267 176.000 0.100 0.000 1.035 33 Q CA -1.013 54.843 55.803 0.088 0.000 0.799 33 Q CB 2.352 31.097 28.738 0.012 0.000 1.452 33 Q HN 0.481 nan 8.270 nan 0.000 0.404 34 I N 2.302 122.919 120.570 0.079 0.000 2.418 34 I HA 0.355 4.525 4.170 -0.001 0.000 0.287 34 I C -0.645 175.392 176.117 -0.134 0.000 1.008 34 I CA -1.196 60.058 61.300 -0.078 0.000 1.104 34 I CB 1.756 39.555 38.000 -0.334 0.000 1.264 34 I HN 0.589 nan 8.210 nan 0.000 0.438 35 I N 7.276 127.784 120.570 -0.103 0.000 2.301 35 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 35 I C 0.135 176.134 176.117 -0.197 0.000 1.046 35 I CA -0.492 60.745 61.300 -0.105 0.000 1.282 35 I CB 1.086 39.056 38.000 -0.049 0.000 1.409 35 I HN 0.165 nan 8.210 nan 0.000 0.484 36 V N 6.995 126.752 119.914 -0.261 0.000 2.304 36 V HA 0.209 4.328 4.120 -0.001 0.000 0.269 36 V C 0.565 176.546 176.094 -0.188 0.000 1.036 36 V CA -0.702 61.384 62.300 -0.356 0.000 0.840 36 V CB 0.790 32.280 31.823 -0.555 0.000 1.036 36 V HN 0.695 nan 8.190 nan 0.000 0.466 37 Q N 4.436 124.173 119.800 -0.105 0.000 2.307 37 Q HA 0.203 4.543 4.340 -0.001 0.000 0.261 37 Q C 0.629 176.711 176.000 0.136 0.000 1.051 37 Q CA -0.351 55.462 55.803 0.017 0.000 0.911 37 Q CB 0.834 29.629 28.738 0.095 0.000 1.227 37 Q HN 0.655 nan 8.270 nan 0.000 0.418 38 M N 2.178 121.832 119.600 0.090 0.000 2.541 38 M HA 0.073 4.552 4.480 -0.001 0.000 0.252 38 M C -0.016 176.432 176.300 0.247 0.000 1.125 38 M CA 0.933 56.346 55.300 0.189 0.000 1.091 38 M CB -0.418 32.257 32.600 0.125 0.000 1.420 38 M HN 0.590 nan 8.290 nan 0.000 0.486 39 E N -0.900 119.285 120.200 -0.026 0.000 2.412 39 E HA 0.263 4.612 4.350 -0.001 0.000 0.279 39 E C -0.956 175.094 176.600 -0.917 0.000 0.984 39 E CA -0.695 55.424 56.400 -0.468 0.000 0.788 39 E CB 0.816 30.368 29.700 -0.245 0.000 1.277 39 E HN -0.092 nan 8.360 nan 0.000 0.455 40 N N 1.394 119.217 118.700 -1.462 0.000 3.298 40 N HA 0.147 4.886 4.740 -0.001 0.000 0.292 40 N C -1.726 173.472 175.510 -0.519 0.000 1.271 40 N CA -0.179 52.125 53.050 -1.244 0.000 1.184 40 N CB 0.236 37.525 38.487 -1.997 0.000 1.452 40 N HN 0.573 nan 8.380 nan 0.000 0.534 41 D N 0.337 120.550 120.400 -0.310 0.000 2.375 41 D HA 0.404 5.043 4.640 -0.001 0.000 0.247 41 D C -1.744 174.506 176.300 -0.083 0.000 1.061 41 D CA -2.295 51.629 54.000 -0.127 0.000 0.834 41 D CB 1.830 42.632 40.800 0.002 0.000 1.247 41 D HN 0.049 nan 8.370 nan 0.000 0.489 42 P HA -0.221 nan 4.420 nan 0.000 0.216 42 P C 1.362 178.640 177.300 -0.037 0.000 1.154 42 P CA 0.728 63.804 63.100 -0.041 0.000 0.865 42 P CB 0.207 31.889 31.700 -0.029 0.000 0.789 43 V N -0.633 119.278 119.914 -0.006 0.000 2.295 43 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 43 V C 2.491 178.527 176.094 -0.095 0.000 1.049 43 V CA 1.733 64.017 62.300 -0.026 0.000 1.024 43 V CB -1.229 30.624 31.823 0.049 0.000 0.648 43 V HN -0.041 nan 8.190 nan 0.000 0.447 44 V N 0.371 120.202 119.914 -0.139 0.000 2.392 44 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 44 V C 2.688 178.709 176.094 -0.122 0.000 1.059 44 V CA 2.024 64.207 62.300 -0.193 0.000 1.051 44 V CB -1.137 30.550 31.823 -0.226 0.000 0.658 44 V HN 0.566 nan 8.190 nan 0.000 0.455 45 A N -0.330 122.434 122.820 -0.094 0.000 1.877 45 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 45 A C 2.303 179.848 177.584 -0.064 0.000 1.186 45 A CA 2.060 54.060 52.037 -0.062 0.000 0.620 45 A CB -0.411 18.561 19.000 -0.048 0.000 0.822 45 A HN 0.528 nan 8.150 nan 0.000 0.443 46 K N -0.441 119.918 120.400 -0.070 0.000 2.103 46 K HA 0.056 4.376 4.320 -0.001 0.000 0.204 46 K C 2.261 178.811 176.600 -0.083 0.000 1.052 46 K CA 0.977 57.221 56.287 -0.073 0.000 0.945 46 K CB -0.267 32.192 32.500 -0.067 0.000 0.722 46 K HN 0.428 nan 8.250 nan 0.000 0.443 47 A N 1.296 124.062 122.820 -0.091 0.000 1.933 47 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 47 A C 2.327 179.861 177.584 -0.082 0.000 1.175 47 A CA 1.815 53.798 52.037 -0.090 0.000 0.628 47 A CB -0.692 18.243 19.000 -0.108 0.000 0.814 47 A HN 0.326 nan 8.150 nan 0.000 0.444 48 A N -0.087 122.682 122.820 -0.084 0.000 1.902 48 A HA 0.160 4.480 4.320 -0.001 0.000 0.217 48 A C 2.505 180.035 177.584 -0.090 0.000 1.181 48 A CA 2.092 54.084 52.037 -0.076 0.000 0.623 48 A CB -1.009 17.953 19.000 -0.063 0.000 0.818 48 A HN 1.042 nan 8.150 nan 0.000 0.443 49 A N 0.158 122.916 122.820 -0.103 0.000 1.930 49 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 49 A C 1.894 179.386 177.584 -0.153 0.000 1.175 49 A CA 1.821 53.767 52.037 -0.153 0.000 0.627 49 A CB -0.607 18.313 19.000 -0.134 0.000 0.815 49 A HN 0.537 nan 8.150 nan 0.000 0.443 50 N N 0.168 118.803 118.700 -0.109 0.000 2.142 50 N HA -0.069 4.670 4.740 -0.001 0.000 0.186 50 N C 1.591 177.053 175.510 -0.080 0.000 1.023 50 N CA 1.218 54.212 53.050 -0.092 0.000 0.852 50 N CB -0.507 37.935 38.487 -0.074 0.000 0.998 50 N HN 0.497 nan 8.380 nan 0.000 0.424 51 L N 0.436 121.621 121.223 -0.063 0.000 2.046 51 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 51 L C 2.345 179.205 176.870 -0.017 0.000 1.077 51 L CA 1.189 56.013 54.840 -0.027 0.000 0.747 51 L CB -0.479 41.573 42.059 -0.012 0.000 0.896 51 L HN 0.121 nan 8.230 nan 0.000 0.432 52 A N 0.241 123.027 122.820 -0.056 0.000 1.902 52 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 52 A C 2.382 179.928 177.584 -0.064 0.000 1.181 52 A CA 1.659 53.666 52.037 -0.049 0.000 0.623 52 A CB -1.327 17.573 19.000 -0.166 0.000 0.818 52 A HN 0.447 nan 8.150 nan 0.000 0.443 53 G N -0.488 108.232 108.800 -0.132 0.000 2.479 53 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 53 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 53 G C 1.556 176.401 174.900 -0.092 0.000 1.115 53 G CA 1.200 46.234 45.100 -0.110 0.000 0.757 53 G HN 0.600 nan 8.290 nan 0.000 0.560 54 K N -0.202 120.124 120.400 -0.123 0.000 2.097 54 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 54 K C 0.211 176.506 176.600 -0.508 0.000 1.050 54 K CA 0.834 56.949 56.287 -0.287 0.000 0.938 54 K CB -0.016 32.313 32.500 -0.284 0.000 0.718 54 K HN 0.391 nan 8.250 nan 0.000 0.442 55 H N -1.039 118.062 119.070 0.051 0.000 2.439 55 H HA 0.241 4.797 4.556 -0.001 0.000 0.228 55 H C 0.249 175.638 175.328 0.102 0.000 1.423 55 H CA 0.084 56.177 56.048 0.075 0.000 1.386 55 H CB 1.259 31.074 29.762 0.087 0.000 1.641 55 H HN 0.190 nan 8.280 nan 0.000 0.508 56 A N 1.121 124.040 122.820 0.165 0.000 1.940 56 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 56 A C 2.068 179.804 177.584 0.254 0.000 1.176 56 A CA 1.484 53.664 52.037 0.238 0.000 0.631 56 A CB -0.002 19.127 19.000 0.214 0.000 0.814 56 A HN 0.401 nan 8.150 nan 0.000 0.446 57 E N 0.106 120.412 120.200 0.176 0.000 2.204 57 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 57 E C 1.838 178.512 176.600 0.122 0.000 0.990 57 E CA 1.410 57.886 56.400 0.127 0.000 0.821 57 E CB -0.057 29.703 29.700 0.100 0.000 0.750 57 E HN 0.763 nan 8.360 nan 0.000 0.477 58 S N -1.672 114.122 115.700 0.156 0.000 2.701 58 S HA 0.276 4.745 4.470 -0.001 0.000 0.242 58 S C 0.379 175.074 174.600 0.158 0.000 1.025 58 S CA -0.668 57.614 58.200 0.138 0.000 1.016 58 S CB 0.727 64.001 63.200 0.123 0.000 0.977 58 S HN -0.112 nan 8.310 nan 0.000 0.546 59 S N 1.490 117.311 115.700 0.203 0.000 2.508 59 S HA 0.675 5.144 4.470 -0.001 0.000 0.284 59 S C -0.529 174.218 174.600 0.245 0.000 1.192 59 S CA -0.493 57.834 58.200 0.212 0.000 1.070 59 S CB 1.664 64.997 63.200 0.222 0.000 1.004 59 S HN 0.292 nan 8.310 nan 0.000 0.493 60 V N 3.902 123.928 119.914 0.186 0.000 2.495 60 V HA 0.433 4.552 4.120 -0.001 0.000 0.298 60 V C -0.437 175.743 176.094 0.143 0.000 1.031 60 V CA -0.644 61.767 62.300 0.184 0.000 0.871 60 V CB 1.879 33.796 31.823 0.157 0.000 0.988 60 V HN 0.672 nan 8.190 nan 0.000 0.432 61 V N 5.963 125.997 119.914 0.199 0.000 2.394 61 V HA 0.545 4.664 4.120 -0.001 0.000 0.282 61 V C -0.119 176.011 176.094 0.060 0.000 1.031 61 V CA -0.433 61.923 62.300 0.094 0.000 0.881 61 V CB 1.696 33.581 31.823 0.104 0.000 0.982 61 V HN 0.599 nan 8.190 nan 0.000 0.451 62 V N 4.623 124.502 119.914 -0.059 0.000 2.769 62 V HA 0.479 4.598 4.120 -0.001 0.000 0.312 62 V C -0.410 175.618 176.094 -0.109 0.000 1.061 62 V CA -0.754 61.503 62.300 -0.072 0.000 0.931 62 V CB 2.121 33.803 31.823 -0.235 0.000 1.010 62 V HN 0.893 nan 8.190 nan 0.000 0.433 63 Q N 2.539 122.299 119.800 -0.067 0.000 2.322 63 Q HA 0.647 4.986 4.340 -0.001 0.000 0.265 63 Q C -1.427 174.398 176.000 -0.292 0.000 0.985 63 Q CA -0.598 55.127 55.803 -0.131 0.000 0.849 63 Q CB 2.209 30.880 28.738 -0.112 0.000 1.274 63 Q HN 0.533 nan 8.270 nan 0.000 0.449 64 L N 3.533 124.572 121.223 -0.307 0.000 2.381 64 L HA 0.464 4.803 4.340 -0.001 0.000 0.274 64 L C -1.113 175.646 176.870 -0.185 0.000 0.988 64 L CA -0.380 54.302 54.840 -0.264 0.000 0.824 64 L CB 1.417 43.268 42.059 -0.347 0.000 1.263 64 L HN 0.628 nan 8.230 nan 0.000 0.410 65 D N 1.535 121.826 120.400 -0.180 0.000 2.564 65 D HA 0.344 4.984 4.640 -0.001 0.000 0.273 65 D C 0.815 177.217 176.300 0.170 0.000 1.192 65 D CA 0.104 54.122 54.000 0.031 0.000 1.080 65 D CB 0.658 41.404 40.800 -0.091 0.000 1.160 65 D HN 0.435 nan 8.370 nan 0.000 0.607 66 S N -1.493 114.385 115.700 0.296 0.000 2.481 66 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 66 S C 0.740 175.428 174.600 0.146 0.000 0.996 66 S CA 0.407 58.793 58.200 0.311 0.000 0.942 66 S CB -0.356 63.100 63.200 0.427 0.000 0.768 66 S HN 0.421 nan 8.310 nan 0.000 0.520 67 D N 1.578 122.042 120.400 0.106 0.000 2.363 67 D HA 0.207 4.846 4.640 -0.001 0.000 0.226 67 D C 1.516 177.851 176.300 0.058 0.000 1.020 67 D CA 0.831 54.873 54.000 0.070 0.000 0.892 67 D CB -0.252 40.579 40.800 0.052 0.000 0.900 67 D HN 0.605 nan 8.370 nan 0.000 0.531 68 G N 0.911 109.744 108.800 0.055 0.000 2.148 68 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.254 68 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.254 68 G C 0.266 175.251 174.900 0.141 0.000 0.981 68 G CA -0.205 44.947 45.100 0.088 0.000 0.670 68 G HN 0.223 nan 8.290 nan 0.000 0.528 69 N N -0.088 118.657 118.700 0.074 0.000 2.515 69 N HA 0.678 5.418 4.740 -0.001 0.000 0.279 69 N C -0.097 175.444 175.510 0.051 0.000 1.164 69 N CA 0.331 53.411 53.050 0.050 0.000 0.982 69 N CB 1.159 39.614 38.487 -0.052 0.000 1.170 69 N HN 0.644 nan 8.380 nan 0.000 0.474 70 Y N -1.785 118.493 120.300 -0.036 0.000 2.677 70 Y HA 0.710 5.260 4.550 -0.001 0.000 0.334 70 Y C -0.929 174.940 175.900 -0.052 0.000 1.154 70 Y CA -1.348 56.707 58.100 -0.074 0.000 1.070 70 Y CB 1.429 39.931 38.460 0.070 0.000 1.294 70 Y HN 0.562 nan 8.280 nan 0.000 0.475 71 R N 0.569 121.111 120.500 0.069 0.000 2.629 71 R HA 0.707 5.047 4.340 -0.001 0.000 0.266 71 R C -2.386 174.044 176.300 0.218 0.000 1.051 71 R CA -1.037 55.070 56.100 0.012 0.000 0.895 71 R CB 1.760 32.002 30.300 -0.097 0.000 1.246 71 R HN 0.583 nan 8.270 nan 0.000 0.459 72 V N 2.965 123.022 119.914 0.238 0.000 2.461 72 V HA 0.132 4.251 4.120 -0.001 0.000 0.275 72 V C 1.040 177.214 176.094 0.134 0.000 1.047 72 V CA -0.117 62.314 62.300 0.220 0.000 0.955 72 V CB 1.447 33.416 31.823 0.243 0.000 0.988 72 V HN 0.710 nan 8.190 nan 0.000 0.471 73 V N 2.443 122.440 119.914 0.138 0.000 3.380 73 V HA 0.514 4.634 4.120 -0.001 0.000 0.307 73 V C -0.282 175.949 176.094 0.228 0.000 1.434 73 V CA -0.091 62.293 62.300 0.140 0.000 1.075 73 V CB -0.637 31.255 31.823 0.115 0.000 0.954 73 V HN 0.736 nan 8.190 nan 0.000 0.444 74 Y N -0.473 119.859 120.300 0.053 0.000 2.527 74 Y HA 0.545 5.095 4.550 -0.001 0.000 0.328 74 Y C 0.002 175.939 175.900 0.061 0.000 1.216 74 Y CA 0.183 58.311 58.100 0.048 0.000 1.152 74 Y CB 0.851 39.333 38.460 0.036 0.000 1.342 74 Y HN 0.856 nan 8.280 nan 0.000 0.465 75 G N 3.606 111.990 108.800 -0.693 0.000 2.728 75 G HA2 0.040 4.000 3.960 -0.001 0.000 0.294 75 G HA3 0.040 4.000 3.960 -0.001 0.000 0.294 75 G C -1.666 173.152 174.900 -0.136 0.000 1.342 75 G CA -0.189 44.679 45.100 -0.386 0.000 0.866 75 G HN 0.947 nan 8.290 nan 0.000 0.534 76 D N 0.421 120.790 120.400 -0.051 0.000 2.454 76 D HA 0.557 5.197 4.640 -0.001 0.000 0.247 76 D C -0.708 175.626 176.300 0.056 0.000 1.129 76 D CA -1.915 52.082 54.000 -0.006 0.000 0.877 76 D CB 1.614 42.401 40.800 -0.022 0.000 1.082 76 D HN 0.109 nan 8.370 nan 0.000 0.537 77 P HA -0.010 nan 4.420 nan 0.000 0.233 77 P C 0.936 178.269 177.300 0.054 0.000 1.167 77 P CA 0.256 63.448 63.100 0.152 0.000 0.770 77 P CB 0.474 32.283 31.700 0.182 0.000 0.837 78 S N 0.216 115.923 115.700 0.012 0.000 2.428 78 S HA -0.069 4.401 4.470 -0.001 0.000 0.230 78 S C 1.810 176.423 174.600 0.022 0.000 1.014 78 S CA 0.914 59.110 58.200 -0.006 0.000 0.957 78 S CB -0.385 62.807 63.200 -0.014 0.000 0.784 78 S HN 0.271 nan 8.310 nan 0.000 0.499 79 K N 0.830 121.255 120.400 0.042 0.000 2.426 79 K HA 0.194 4.514 4.320 -0.001 0.000 0.193 79 K C -0.171 176.474 176.600 0.075 0.000 1.028 79 K CA -0.075 56.242 56.287 0.050 0.000 1.047 79 K CB -0.007 32.520 32.500 0.045 0.000 0.821 79 K HN 0.273 nan 8.250 nan 0.000 0.513 80 L N 2.389 123.676 121.223 0.105 0.000 2.534 80 L HA 0.007 4.346 4.340 -0.001 0.000 0.271 80 L C -0.475 176.465 176.870 0.116 0.000 1.178 80 L CA 0.321 55.245 54.840 0.141 0.000 0.907 80 L CB 0.154 42.346 42.059 0.223 0.000 1.164 80 L HN 0.190 nan 8.230 nan 0.000 0.482 81 D N 1.627 122.092 120.400 0.107 0.000 2.685 81 D HA 0.571 5.210 4.640 -0.001 0.000 0.236 81 D C -0.039 176.310 176.300 0.083 0.000 1.233 81 D CA 0.769 54.819 54.000 0.083 0.000 0.760 81 D CB 1.521 42.356 40.800 0.060 0.000 1.410 81 D HN 0.662 nan 8.370 nan 0.000 0.439 82 G N 1.926 110.767 108.800 0.068 0.000 2.512 82 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.240 82 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.240 82 G C -0.536 174.416 174.900 0.085 0.000 1.246 82 G CA -0.078 45.060 45.100 0.062 0.000 0.919 82 G HN 0.639 nan 8.290 nan 0.000 0.577 83 K N 0.819 121.277 120.400 0.096 0.000 2.363 83 K HA 0.432 4.751 4.320 -0.001 0.000 0.289 83 K C 0.213 176.990 176.600 0.295 0.000 1.063 83 K CA -0.052 56.328 56.287 0.156 0.000 0.967 83 K CB -0.358 32.192 32.500 0.084 0.000 0.987 83 K HN 0.392 nan 8.250 nan 0.000 0.473 84 L N 4.097 125.468 121.223 0.248 0.000 2.331 84 L HA 0.534 4.873 4.340 -0.001 0.000 0.275 84 L C 0.311 177.198 176.870 0.028 0.000 1.022 84 L CA -0.959 53.992 54.840 0.184 0.000 0.812 84 L CB 1.701 43.844 42.059 0.139 0.000 1.257 84 L HN 0.527 nan 8.230 nan 0.000 0.435 85 R N 1.177 121.543 120.500 -0.223 0.000 2.711 85 R HA 0.464 4.804 4.340 -0.001 0.000 0.284 85 R C -1.961 174.376 176.300 0.061 0.000 0.968 85 R CA -0.592 55.202 56.100 -0.510 0.000 0.924 85 R CB 2.057 31.552 30.300 -1.343 0.000 1.162 85 R HN 0.440 nan 8.270 nan 0.000 0.465 86 W N 2.477 123.662 121.300 -0.191 0.000 2.600 86 W HA 0.382 5.042 4.660 -0.001 0.000 0.325 86 W C -0.470 175.985 176.519 -0.108 0.000 1.034 86 W CA -0.637 56.639 57.345 -0.116 0.000 1.226 86 W CB 1.675 31.099 29.460 -0.060 0.000 1.379 86 W HN 0.349 nan 8.180 nan 0.000 0.466 87 Q N 4.154 124.006 119.800 0.087 0.000 2.368 87 Q HA 0.448 4.787 4.340 -0.001 0.000 0.263 87 Q C -0.463 175.526 176.000 -0.017 0.000 1.009 87 Q CA -0.754 55.069 55.803 0.032 0.000 0.818 87 Q CB 1.833 30.579 28.738 0.013 0.000 1.239 87 Q HN 0.361 nan 8.270 nan 0.000 0.464 88 L N 2.865 124.079 121.223 -0.015 0.000 2.281 88 L HA 0.452 4.791 4.340 -0.001 0.000 0.285 88 L C -0.290 176.534 176.870 -0.078 0.000 1.074 88 L CA -0.811 53.992 54.840 -0.062 0.000 0.817 88 L CB 0.768 42.792 42.059 -0.059 0.000 1.168 88 L HN 0.233 nan 8.230 nan 0.000 0.434 89 V N 2.489 122.349 119.914 -0.090 0.000 2.448 89 V HA 0.929 5.048 4.120 -0.001 0.000 0.295 89 V C 0.424 176.444 176.094 -0.123 0.000 1.025 89 V CA -0.322 61.915 62.300 -0.106 0.000 0.859 89 V CB 1.291 33.053 31.823 -0.102 0.000 0.988 89 V HN 0.988 nan 8.190 nan 0.000 0.431 90 G N 2.480 111.178 108.800 -0.171 0.000 2.451 90 G HA2 0.386 4.346 3.960 -0.001 0.000 0.292 90 G HA3 0.386 4.346 3.960 -0.001 0.000 0.292 90 G C -1.648 173.099 174.900 -0.254 0.000 1.427 90 G CA -0.817 44.166 45.100 -0.196 0.000 0.792 90 G HN 0.558 nan 8.290 nan 0.000 0.498 91 H N -0.035 118.975 119.070 -0.099 0.000 2.668 91 H HA 0.458 5.013 4.556 -0.001 0.000 0.303 91 H C 0.924 176.182 175.328 -0.117 0.000 1.074 91 H CA 0.612 56.604 56.048 -0.093 0.000 1.406 91 H CB 1.286 30.997 29.762 -0.085 0.000 1.442 91 H HN 0.709 nan 8.280 nan 0.000 0.482 92 G N 3.453 112.250 108.800 -0.005 0.000 2.403 92 G HA2 0.407 4.366 3.960 -0.001 0.000 0.259 92 G HA3 0.407 4.366 3.960 -0.001 0.000 0.259 92 G C 0.013 174.900 174.900 -0.022 0.000 1.244 92 G CA -0.492 44.557 45.100 -0.086 0.000 0.849 92 G HN 0.565 nan 8.290 nan 0.000 0.532 93 R N 0.879 121.354 120.500 -0.042 0.000 2.795 93 R HA 0.429 4.768 4.340 -0.001 0.000 0.268 93 R C -1.389 174.918 176.300 0.012 0.000 1.041 93 R CA -1.038 55.057 56.100 -0.009 0.000 0.927 93 R CB 1.735 32.022 30.300 -0.021 0.000 1.235 93 R HN 0.464 nan 8.270 nan 0.000 0.463 94 D N 1.305 121.725 120.400 0.034 0.000 3.515 94 D HA -0.150 4.489 4.640 -0.001 0.000 0.247 94 D C -0.772 175.572 176.300 0.074 0.000 1.084 94 D CA 0.845 54.875 54.000 0.051 0.000 1.030 94 D CB -1.239 39.585 40.800 0.040 0.000 0.946 94 D HN 0.551 nan 8.370 nan 0.000 0.420 95 H N 0.217 119.292 119.070 0.008 0.000 2.852 95 H HA 0.476 5.031 4.556 -0.001 0.000 0.362 95 H C 0.676 176.017 175.328 0.022 0.000 1.122 95 H CA 1.182 57.238 56.048 0.013 0.000 1.419 95 H CB 0.673 30.437 29.762 0.004 0.000 1.401 95 H HN 0.345 nan 8.280 nan 0.000 0.609 96 S N 1.823 117.113 115.700 -0.684 0.000 2.819 96 S HA 0.207 4.677 4.470 -0.001 0.000 0.299 96 S C 0.461 174.762 174.600 -0.498 0.000 1.192 96 S CA -0.488 57.479 58.200 -0.387 0.000 0.847 96 S CB 1.063 64.165 63.200 -0.163 0.000 1.224 96 S HN 0.717 nan 8.310 nan 0.000 0.537 97 E N 0.988 121.077 120.200 -0.185 0.000 2.268 97 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 97 E C 1.223 177.765 176.600 -0.097 0.000 0.995 97 E CA 1.488 57.831 56.400 -0.094 0.000 0.836 97 E CB -0.504 29.177 29.700 -0.032 0.000 0.763 97 E HN 0.791 nan 8.360 nan 0.000 0.491 98 T N -1.582 112.903 114.554 -0.115 0.000 3.214 98 T HA 0.232 4.582 4.350 -0.001 0.000 0.264 98 T C 0.006 174.667 174.700 -0.065 0.000 1.012 98 T CA -0.667 61.400 62.100 -0.056 0.000 0.901 98 T CB -0.249 68.611 68.868 -0.013 0.000 1.070 98 T HN -0.054 nan 8.240 nan 0.000 0.561 99 N N 1.229 119.804 118.700 -0.208 0.000 6.681 99 N HA -0.170 4.569 4.740 -0.001 0.000 0.407 99 N C -0.828 174.609 175.510 -0.122 0.000 0.934 99 N CA 0.271 53.224 53.050 -0.163 0.000 1.206 99 N CB -1.060 37.446 38.487 0.030 0.000 0.835 99 N HN 0.376 nan 8.380 nan 0.000 0.310 100 N N 0.788 119.487 118.700 -0.002 0.000 2.345 100 N HA 0.012 4.752 4.740 -0.001 0.000 0.243 100 N C 1.285 176.816 175.510 0.035 0.000 1.246 100 N CA 1.296 54.347 53.050 0.001 0.000 0.863 100 N CB 0.193 38.663 38.487 -0.028 0.000 1.096 100 N HN 0.714 nan 8.380 nan 0.000 0.446 101 T N -1.673 112.923 114.554 0.070 0.000 2.975 101 T HA 0.263 4.613 4.350 -0.001 0.000 0.257 101 T C 0.543 175.438 174.700 0.325 0.000 1.003 101 T CA -0.038 62.196 62.100 0.224 0.000 0.932 101 T CB 0.699 69.653 68.868 0.142 0.000 1.087 101 T HN 0.347 nan 8.240 nan 0.000 0.512 102 R N 0.516 121.070 120.500 0.089 0.000 2.628 102 R HA 0.650 4.990 4.340 -0.001 0.000 0.288 102 R C -2.024 174.178 176.300 -0.164 0.000 0.980 102 R CA -0.921 55.230 56.100 0.085 0.000 0.891 102 R CB 2.256 32.606 30.300 0.083 0.000 1.188 102 R HN 0.142 nan 8.270 nan 0.000 0.450 103 L N 1.760 122.877 121.223 -0.178 0.000 2.287 103 L HA 0.292 4.632 4.340 -0.001 0.000 0.287 103 L C -0.098 176.747 176.870 -0.042 0.000 1.022 103 L CA 0.519 55.241 54.840 -0.196 0.000 0.814 103 L CB 1.664 43.544 42.059 -0.300 0.000 1.217 103 L HN 0.786 nan 8.230 nan 0.000 0.420 104 S N 3.896 119.544 115.700 -0.087 0.000 3.581 104 S HA -0.157 4.312 4.470 -0.001 0.000 0.354 104 S C 1.144 175.509 174.600 -0.392 0.000 1.059 104 S CA 1.304 59.413 58.200 -0.151 0.000 1.060 104 S CB -1.812 61.352 63.200 -0.060 0.000 0.908 104 S HN 1.868 nan 8.310 nan 0.000 0.475 105 G N -1.429 107.217 108.800 -0.258 0.000 2.179 105 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 105 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 105 G C -0.226 174.538 174.900 -0.227 0.000 0.977 105 G CA 0.472 45.409 45.100 -0.272 0.000 0.641 105 G HN 0.705 nan 8.290 nan 0.000 0.533 106 Y N 1.819 122.189 120.300 0.116 0.000 2.342 106 Y HA 0.632 5.182 4.550 -0.001 0.000 0.334 106 Y C 1.033 177.092 175.900 0.265 0.000 1.067 106 Y CA -0.958 57.240 58.100 0.163 0.000 1.128 106 Y CB 1.512 40.073 38.460 0.168 0.000 1.200 106 Y HN 0.358 nan 8.280 nan 0.000 0.464 107 S N 0.773 116.709 115.700 0.394 0.000 2.624 107 S HA 0.463 4.933 4.470 -0.001 0.000 0.263 107 S C 1.360 176.073 174.600 0.189 0.000 1.287 107 S CA -0.319 58.081 58.200 0.333 0.000 0.990 107 S CB 1.212 64.517 63.200 0.175 0.000 0.950 107 S HN 0.885 nan 8.310 nan 0.000 0.561 108 A N 0.852 123.479 122.820 -0.322 0.000 1.927 108 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 108 A C 1.874 179.422 177.584 -0.060 0.000 1.185 108 A CA 2.041 53.692 52.037 -0.643 0.000 0.639 108 A CB -1.167 17.330 19.000 -0.838 0.000 0.820 108 A HN 0.944 nan 8.150 nan 0.000 0.451 109 D N -0.961 119.426 120.400 -0.022 0.000 2.123 109 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 109 D C 1.948 178.286 176.300 0.062 0.000 0.976 109 D CA 1.370 55.386 54.000 0.025 0.000 0.831 109 D CB -0.153 40.657 40.800 0.017 0.000 0.974 109 D HN 0.670 nan 8.370 nan 0.000 0.469 110 E N 0.681 120.934 120.200 0.089 0.000 2.072 110 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 110 E C 2.172 178.774 176.600 0.003 0.000 0.985 110 E CA 0.320 56.764 56.400 0.073 0.000 0.801 110 E CB -0.047 29.750 29.700 0.161 0.000 0.750 110 E HN 0.086 nan 8.360 nan 0.000 0.452 111 L N 1.332 122.613 121.223 0.096 0.000 2.012 111 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 111 L C 2.283 179.261 176.870 0.180 0.000 1.073 111 L CA 2.062 56.954 54.840 0.088 0.000 0.748 111 L CB -0.655 41.571 42.059 0.278 0.000 0.891 111 L HN 0.066 nan 8.230 nan 0.000 0.431 112 A N -1.141 121.836 122.820 0.260 0.000 1.917 112 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 112 A C 2.253 179.900 177.584 0.106 0.000 1.182 112 A CA 2.269 54.422 52.037 0.192 0.000 0.633 112 A CB -1.188 17.845 19.000 0.054 0.000 0.819 112 A HN 0.342 nan 8.150 nan 0.000 0.448 113 V N -0.204 119.744 119.914 0.057 0.000 2.295 113 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 113 V C 2.490 178.605 176.094 0.036 0.000 1.049 113 V CA 2.436 64.758 62.300 0.036 0.000 1.024 113 V CB -0.713 31.122 31.823 0.019 0.000 0.648 113 V HN 0.469 nan 8.190 nan 0.000 0.447 114 K N 0.180 120.565 120.400 -0.024 0.000 2.103 114 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 114 K C 1.968 178.616 176.600 0.079 0.000 1.048 114 K CA 1.336 57.599 56.287 -0.040 0.000 0.930 114 K CB -0.531 31.821 32.500 -0.247 0.000 0.716 114 K HN 0.339 nan 8.250 nan 0.000 0.444 115 L N -0.270 121.034 121.223 0.135 0.000 2.093 115 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 115 L C 2.357 179.435 176.870 0.347 0.000 1.085 115 L CA 1.192 56.209 54.840 0.294 0.000 0.755 115 L CB -0.553 41.761 42.059 0.425 0.000 0.904 115 L HN 0.212 nan 8.230 nan 0.000 0.435 116 A N 0.240 123.188 122.820 0.213 0.000 1.898 116 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 116 A C 2.301 179.961 177.584 0.127 0.000 1.181 116 A CA 1.446 53.573 52.037 0.149 0.000 0.620 116 A CB -0.297 18.750 19.000 0.079 0.000 0.819 116 A HN 0.294 nan 8.150 nan 0.000 0.442 117 K N -1.320 119.152 120.400 0.121 0.000 2.063 117 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 117 K C 1.800 178.492 176.600 0.153 0.000 1.048 117 K CA 1.618 57.972 56.287 0.112 0.000 0.928 117 K CB -0.419 32.140 32.500 0.098 0.000 0.713 117 K HN 0.532 nan 8.250 nan 0.000 0.442 118 F N 2.723 122.699 119.950 0.044 0.000 2.046 118 F HA -0.283 4.244 4.527 -0.001 0.000 0.297 118 F C 2.614 178.433 175.800 0.031 0.000 1.123 118 F CA 1.902 59.901 58.000 -0.000 0.000 1.199 118 F CB -0.746 38.168 39.000 -0.143 0.000 0.972 118 F HN -0.033 nan 8.300 nan 0.000 0.474 119 Q N 0.696 120.347 119.800 -0.248 0.000 2.062 119 Q HA -0.297 4.043 4.340 -0.001 0.000 0.209 119 Q C 2.209 178.129 176.000 -0.133 0.000 0.996 119 Q CA 2.675 58.343 55.803 -0.226 0.000 0.859 119 Q CB -0.610 28.197 28.738 0.115 0.000 0.920 119 Q HN 0.694 nan 8.270 nan 0.000 0.415 120 Q N -0.758 119.021 119.800 -0.036 0.000 2.030 120 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 120 Q C 2.358 178.362 176.000 0.007 0.000 0.986 120 Q CA 1.806 57.607 55.803 -0.003 0.000 0.843 120 Q CB -0.220 28.532 28.738 0.022 0.000 0.904 120 Q HN 0.333 nan 8.270 nan 0.000 0.420 121 S N 0.373 116.096 115.700 0.039 0.000 2.356 121 S HA -0.157 4.313 4.470 -0.001 0.000 0.223 121 S C 1.550 176.241 174.600 0.153 0.000 1.032 121 S CA 1.091 59.376 58.200 0.141 0.000 1.005 121 S CB -0.381 63.010 63.200 0.318 0.000 0.867 121 S HN 0.309 nan 8.310 nan 0.000 0.449 122 F N 3.069 122.869 119.950 -0.249 0.000 2.095 122 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 122 F C 2.180 177.883 175.800 -0.161 0.000 1.104 122 F CA 1.579 59.363 58.000 -0.359 0.000 1.232 122 F CB -0.608 37.848 39.000 -0.907 0.000 0.987 122 F HN 0.170 nan 8.300 nan 0.000 0.475 123 N N -0.191 118.489 118.700 -0.034 0.000 2.188 123 N HA -0.176 4.563 4.740 -0.001 0.000 0.184 123 N C 1.779 177.245 175.510 -0.073 0.000 1.018 123 N CA 1.320 54.333 53.050 -0.061 0.000 0.858 123 N CB -0.319 38.161 38.487 -0.011 0.000 0.989 123 N HN 0.335 nan 8.380 nan 0.000 0.426 124 Q N -0.802 118.976 119.800 -0.037 0.000 2.224 124 Q HA 0.036 4.375 4.340 -0.001 0.000 0.203 124 Q C 1.545 177.521 176.000 -0.039 0.000 0.970 124 Q CA 1.271 57.059 55.803 -0.026 0.000 0.865 124 Q CB -0.028 28.712 28.738 0.003 0.000 0.922 124 Q HN 0.547 nan 8.270 nan 0.000 0.445 125 A N 0.568 123.358 122.820 -0.050 0.000 1.924 125 A HA -0.039 4.281 4.320 -0.001 0.000 0.211 125 A C 1.522 179.028 177.584 -0.131 0.000 1.198 125 A CA 0.530 52.536 52.037 -0.052 0.000 0.657 125 A CB 0.244 19.269 19.000 0.042 0.000 0.852 125 A HN 0.142 nan 8.150 nan 0.000 0.454 126 E N -0.558 119.481 120.200 -0.269 0.000 2.498 126 E HA 0.057 4.406 4.350 -0.001 0.000 0.203 126 E C -0.317 176.150 176.600 -0.221 0.000 1.013 126 E CA -0.003 56.208 56.400 -0.314 0.000 0.927 126 E CB -0.268 29.053 29.700 -0.631 0.000 1.012 126 E HN 0.499 nan 8.360 nan 0.000 0.482 127 N N 1.011 119.610 118.700 -0.168 0.000 2.725 127 N HA -0.153 4.586 4.740 -0.001 0.000 0.251 127 N C -1.199 174.258 175.510 -0.088 0.000 1.031 127 N CA 0.287 53.277 53.050 -0.101 0.000 0.720 127 N CB -0.761 37.684 38.487 -0.071 0.000 0.930 127 N HN 0.091 nan 8.380 nan 0.000 0.543 128 I N 0.679 121.186 120.570 -0.104 0.000 2.555 128 I HA 0.166 4.335 4.170 -0.001 0.000 0.275 128 I C 0.579 176.714 176.117 0.032 0.000 1.082 128 I CA -0.392 60.890 61.300 -0.030 0.000 1.167 128 I CB 0.864 38.853 38.000 -0.018 0.000 1.312 128 I HN 0.169 nan 8.210 nan 0.000 0.493 129 N N 4.395 123.107 118.700 0.020 0.000 3.091 129 N HA 0.011 4.751 4.740 -0.001 0.000 0.301 129 N C -0.162 175.369 175.510 0.034 0.000 1.325 129 N CA 0.163 53.228 53.050 0.025 0.000 1.143 129 N CB -0.163 38.325 38.487 0.002 0.000 1.450 129 N HN 0.344 nan 8.380 nan 0.000 0.542 130 N N 0.929 119.670 118.700 0.069 0.000 2.457 130 N HA 0.163 4.903 4.740 -0.001 0.000 0.250 130 N C -0.709 174.829 175.510 0.047 0.000 0.982 130 N CA -0.197 52.888 53.050 0.058 0.000 0.941 130 N CB 0.745 39.284 38.487 0.086 0.000 1.120 130 N HN 0.111 nan 8.380 nan 0.000 0.505 131 K N 3.039 123.423 120.400 -0.026 0.000 2.202 131 K HA 0.304 4.623 4.320 -0.001 0.000 0.264 131 K C -2.061 174.413 176.600 -0.210 0.000 1.010 131 K CA -1.404 54.808 56.287 -0.126 0.000 0.940 131 K CB 0.513 32.924 32.500 -0.148 0.000 0.983 131 K HN 0.474 nan 8.250 nan 0.000 0.475 132 P HA -0.018 nan 4.420 nan 0.000 0.268 132 P C -0.575 176.548 177.300 -0.294 0.000 1.205 132 P CA 0.306 63.045 63.100 -0.601 0.000 0.771 132 P CB 0.885 31.697 31.700 -1.479 0.000 0.858 133 D N -0.170 120.178 120.400 -0.086 0.000 2.271 133 D HA -0.028 4.611 4.640 -0.001 0.000 0.206 133 D C 0.117 176.513 176.300 0.160 0.000 0.967 133 D CA 0.841 54.881 54.000 0.068 0.000 0.867 133 D CB 0.191 41.115 40.800 0.206 0.000 0.960 133 D HN 0.522 nan 8.370 nan 0.000 0.509 134 H N -1.082 117.987 119.070 -0.002 0.000 2.996 134 H HA 0.486 5.041 4.556 -0.001 0.000 0.368 134 H C -1.538 173.758 175.328 -0.053 0.000 1.185 134 H CA -0.792 55.277 56.048 0.035 0.000 1.160 134 H CB 1.062 30.955 29.762 0.217 0.000 1.820 134 H HN -0.190 nan 8.280 nan 0.000 0.547 135 I N 3.213 123.430 120.570 -0.588 0.000 2.436 135 I HA 0.254 4.424 4.170 -0.001 0.000 0.289 135 I C -0.463 175.467 176.117 -0.311 0.000 1.010 135 I CA -0.641 60.518 61.300 -0.235 0.000 1.098 135 I CB 1.850 39.886 38.000 0.060 0.000 1.266 135 I HN 0.451 nan 8.210 nan 0.000 0.434 136 S N 7.415 123.093 115.700 -0.035 0.000 2.474 136 S HA 0.566 5.036 4.470 -0.001 0.000 0.321 136 S C -0.446 174.169 174.600 0.025 0.000 1.080 136 S CA -0.582 57.650 58.200 0.054 0.000 1.106 136 S CB 0.421 63.706 63.200 0.141 0.000 0.984 136 S HN 0.420 nan 8.310 nan 0.000 0.464 137 I N 5.405 125.978 120.570 0.004 0.000 2.308 137 I HA 0.215 4.385 4.170 -0.001 0.000 0.293 137 I C -0.341 175.753 176.117 -0.038 0.000 1.078 137 I CA -0.510 60.761 61.300 -0.048 0.000 1.292 137 I CB 1.203 39.155 38.000 -0.080 0.000 1.423 137 I HN 0.313 nan 8.210 nan 0.000 0.493 138 V N 6.735 126.618 119.914 -0.051 0.000 2.184 138 V HA 0.529 4.648 4.120 -0.001 0.000 0.262 138 V C 0.656 176.700 176.094 -0.083 0.000 1.209 138 V CA -0.202 62.070 62.300 -0.045 0.000 1.070 138 V CB 0.038 31.837 31.823 -0.040 0.000 1.244 138 V HN 0.917 nan 8.190 nan 0.000 0.477 139 G N 0.981 109.733 108.800 -0.080 0.000 2.704 139 G HA2 0.407 4.367 3.960 -0.001 0.000 0.293 139 G HA3 0.407 4.367 3.960 -0.001 0.000 0.293 139 G C -0.970 173.900 174.900 -0.050 0.000 1.421 139 G CA -0.575 44.467 45.100 -0.097 0.000 0.870 139 G HN 0.332 nan 8.290 nan 0.000 0.492 140 C N 1.979 121.270 119.300 -0.016 0.000 2.651 140 C HA 0.428 4.887 4.460 -0.001 0.000 0.410 140 C C 1.458 176.449 174.990 0.001 0.000 1.372 140 C CA 0.409 59.442 59.018 0.026 0.000 1.707 140 C CB -0.738 27.040 27.740 0.063 0.000 2.501 140 C HN 1.642 nan 8.230 nan 0.000 0.598 141 S N 2.413 118.124 115.700 0.019 0.000 3.292 141 S HA -0.215 4.255 4.470 -0.001 0.000 0.360 141 S C -0.347 174.258 174.600 0.009 0.000 0.930 141 S CA 0.369 58.585 58.200 0.026 0.000 1.317 141 S CB -1.644 61.587 63.200 0.052 0.000 0.920 141 S HN 0.726 nan 8.310 nan 0.000 0.540 142 L N 1.287 122.502 121.223 -0.013 0.000 3.073 142 L HA 0.684 5.024 4.340 -0.001 0.000 0.242 142 L C 0.222 177.164 176.870 0.120 0.000 1.317 142 L CA -0.252 54.572 54.840 -0.026 0.000 1.081 142 L CB 1.068 42.992 42.059 -0.227 0.000 1.456 142 L HN 0.565 nan 8.230 nan 0.000 0.525 143 V N -1.425 118.556 119.914 0.112 0.000 3.167 143 V HA 0.385 4.504 4.120 -0.001 0.000 0.293 143 V C -0.199 175.962 176.094 0.111 0.000 1.379 143 V CA -0.571 61.821 62.300 0.153 0.000 1.019 143 V CB 2.791 34.701 31.823 0.146 0.000 1.115 143 V HN 0.337 nan 8.190 nan 0.000 0.442 144 S N 3.016 118.782 115.700 0.110 0.000 2.580 144 S HA 0.119 4.588 4.470 -0.001 0.000 0.266 144 S C 0.745 175.381 174.600 0.059 0.000 1.354 144 S CA 0.446 58.683 58.200 0.061 0.000 1.008 144 S CB 0.599 63.817 63.200 0.030 0.000 0.898 144 S HN 0.793 nan 8.310 nan 0.000 0.555 145 D N 1.313 121.740 120.400 0.045 0.000 2.144 145 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 145 D C 1.432 177.753 176.300 0.035 0.000 0.984 145 D CA 1.646 55.669 54.000 0.039 0.000 0.834 145 D CB -0.416 40.403 40.800 0.033 0.000 0.955 145 D HN 0.861 nan 8.370 nan 0.000 0.465 146 D N 0.527 120.944 120.400 0.028 0.000 2.363 146 D HA -0.117 4.522 4.640 -0.001 0.000 0.226 146 D C 0.608 176.931 176.300 0.039 0.000 1.020 146 D CA 0.304 54.317 54.000 0.023 0.000 0.892 146 D CB 0.155 40.958 40.800 0.005 0.000 0.900 146 D HN 0.005 nan 8.370 nan 0.000 0.531 147 K N -0.668 119.773 120.400 0.068 0.000 3.500 147 K HA -0.175 4.145 4.320 -0.001 0.000 0.313 147 K C 1.100 177.829 176.600 0.215 0.000 1.338 147 K CA 0.865 57.233 56.287 0.135 0.000 0.963 147 K CB -1.730 30.832 32.500 0.104 0.000 1.267 147 K HN 0.335 nan 8.250 nan 0.000 0.448 148 Q N 0.424 120.239 119.800 0.024 0.000 2.297 148 Q HA 0.168 4.507 4.340 -0.001 0.000 0.203 148 Q C 0.681 176.268 176.000 -0.689 0.000 0.931 148 Q CA 1.041 56.724 55.803 -0.199 0.000 0.885 148 Q CB 0.498 29.159 28.738 -0.129 0.000 0.991 148 Q HN 0.468 nan 8.270 nan 0.000 0.498 149 K N -1.240 118.950 120.400 -0.348 0.000 2.263 149 K HA 0.665 4.985 4.320 -0.001 0.000 0.249 149 K C -0.268 176.356 176.600 0.041 0.000 1.076 149 K CA -0.274 55.842 56.287 -0.285 0.000 0.884 149 K CB 2.063 34.474 32.500 -0.148 0.000 1.394 149 K HN 0.117 nan 8.250 nan 0.000 0.476 150 G N 0.033 108.884 108.800 0.085 0.000 2.434 150 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.671 150 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.671 150 G C -0.172 174.868 174.900 0.233 0.000 1.280 150 G CA -0.280 44.917 45.100 0.162 0.000 0.975 150 G HN 0.484 nan 8.290 nan 0.000 0.510 151 F N 1.607 121.613 119.950 0.093 0.000 2.091 151 F HA 0.002 4.529 4.527 -0.001 0.000 0.299 151 F C 2.647 178.534 175.800 0.146 0.000 1.103 151 F CA 3.620 61.681 58.000 0.101 0.000 1.228 151 F CB -0.537 38.496 39.000 0.055 0.000 0.984 151 F HN 0.778 nan 8.300 nan 0.000 0.477 152 G N -1.043 107.997 108.800 0.400 0.000 2.442 152 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 152 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 152 G C 1.610 176.577 174.900 0.111 0.000 1.141 152 G CA 1.182 46.441 45.100 0.265 0.000 0.763 152 G HN 0.496 nan 8.290 nan 0.000 0.554 153 H N 0.164 119.285 119.070 0.084 0.000 2.395 153 H HA 0.021 4.577 4.556 -0.001 0.000 0.299 153 H C 2.778 178.095 175.328 -0.018 0.000 1.070 153 H CA 1.358 57.409 56.048 0.005 0.000 1.356 153 H CB 0.180 29.935 29.762 -0.011 0.000 1.401 153 H HN 0.491 nan 8.280 nan 0.000 0.524 154 Q N -0.283 119.571 119.800 0.090 0.000 2.172 154 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 154 Q C 2.046 178.026 176.000 -0.034 0.000 0.964 154 Q CA 0.908 56.707 55.803 -0.007 0.000 0.855 154 Q CB -0.072 28.618 28.738 -0.080 0.000 0.918 154 Q HN 0.290 nan 8.270 nan 0.000 0.444 155 F N 1.346 121.176 119.950 -0.201 0.000 2.084 155 F HA -0.143 4.384 4.527 -0.001 0.000 0.296 155 F C 2.002 177.780 175.800 -0.036 0.000 1.111 155 F CA 0.975 58.874 58.000 -0.168 0.000 1.224 155 F CB -0.325 38.589 39.000 -0.142 0.000 0.991 155 F HN -0.039 nan 8.300 nan 0.000 0.471 156 I N 0.538 121.009 120.570 -0.165 0.000 2.335 156 I HA -0.369 3.800 4.170 -0.001 0.000 0.251 156 I C 1.959 178.046 176.117 -0.050 0.000 1.129 156 I CA 1.638 62.813 61.300 -0.209 0.000 1.402 156 I CB -0.430 37.469 38.000 -0.169 0.000 1.069 156 I HN 0.240 nan 8.210 nan 0.000 0.424 157 N N 0.921 119.605 118.700 -0.026 0.000 2.216 157 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 157 N C 1.842 177.357 175.510 0.008 0.000 1.017 157 N CA 1.410 54.507 53.050 0.078 0.000 0.861 157 N CB -0.193 38.327 38.487 0.055 0.000 0.986 157 N HN 0.450 nan 8.380 nan 0.000 0.428 158 A N 1.310 124.082 122.820 -0.080 0.000 1.929 158 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 158 A C 2.251 179.756 177.584 -0.132 0.000 1.176 158 A CA 0.908 52.896 52.037 -0.082 0.000 0.628 158 A CB -0.232 18.729 19.000 -0.065 0.000 0.816 158 A HN 0.083 nan 8.150 nan 0.000 0.444 159 M N -0.385 119.048 119.600 -0.279 0.000 2.086 159 M HA -0.156 4.324 4.480 -0.001 0.000 0.261 159 M C 1.788 177.994 176.300 -0.158 0.000 1.067 159 M CA 2.019 57.145 55.300 -0.290 0.000 1.116 159 M CB -1.378 30.904 32.600 -0.530 0.000 1.348 159 M HN 0.540 nan 8.290 nan 0.000 0.407 160 D N 0.284 120.626 120.400 -0.097 0.000 2.104 160 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 160 D C 1.804 178.038 176.300 -0.109 0.000 0.994 160 D CA 1.905 55.828 54.000 -0.130 0.000 0.830 160 D CB 0.060 40.812 40.800 -0.080 0.000 0.959 160 D HN 0.314 nan 8.370 nan 0.000 0.452 161 A N -0.287 122.498 122.820 -0.059 0.000 2.125 161 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 161 A C 1.688 179.243 177.584 -0.049 0.000 1.156 161 A CA 1.078 53.087 52.037 -0.045 0.000 0.671 161 A CB -0.287 18.700 19.000 -0.022 0.000 0.794 161 A HN 0.282 nan 8.150 nan 0.000 0.459 162 N N -1.057 117.608 118.700 -0.059 0.000 2.238 162 N HA 0.203 4.943 4.740 -0.001 0.000 0.222 162 N C 0.898 176.377 175.510 -0.051 0.000 1.133 162 N CA 0.820 53.845 53.050 -0.041 0.000 0.854 162 N CB 0.718 39.190 38.487 -0.025 0.000 1.041 162 N HN 0.573 nan 8.380 nan 0.000 0.510 163 G N 0.845 109.597 108.800 -0.080 0.000 2.141 163 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.231 163 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.231 163 G C -0.142 174.689 174.900 -0.116 0.000 0.984 163 G CA -0.278 44.767 45.100 -0.091 0.000 0.660 163 G HN 0.271 nan 8.290 nan 0.000 0.525 164 L N 0.736 121.877 121.223 -0.138 0.000 2.401 164 L HA 0.464 4.804 4.340 -0.001 0.000 0.263 164 L C 0.612 177.357 176.870 -0.208 0.000 1.004 164 L CA -0.785 53.953 54.840 -0.169 0.000 0.881 164 L CB 1.542 43.507 42.059 -0.156 0.000 1.219 164 L HN 0.182 nan 8.230 nan 0.000 0.441 165 R N 3.483 123.828 120.500 -0.258 0.000 2.210 165 R HA 0.558 4.897 4.340 -0.001 0.000 0.338 165 R C -0.789 175.396 176.300 -0.193 0.000 1.062 165 R CA -0.260 55.622 56.100 -0.363 0.000 0.902 165 R CB 0.675 30.636 30.300 -0.565 0.000 1.050 165 R HN 0.470 nan 8.270 nan 0.000 0.461 166 V N -0.170 119.752 119.914 0.013 0.000 3.159 166 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 166 V C -0.915 175.327 176.094 0.247 0.000 1.190 166 V CA -1.294 61.046 62.300 0.067 0.000 1.037 166 V CB 2.204 33.973 31.823 -0.090 0.000 1.060 166 V HN 0.486 nan 8.190 nan 0.000 0.437 167 D N 0.826 121.333 120.400 0.177 0.000 2.283 167 D HA 0.714 5.354 4.640 -0.001 0.000 0.248 167 D C -0.602 175.660 176.300 -0.063 0.000 1.072 167 D CA 0.060 54.152 54.000 0.154 0.000 0.929 167 D CB 1.886 42.873 40.800 0.312 0.000 1.182 167 D HN 0.601 nan 8.370 nan 0.000 0.433 168 V N 1.096 120.975 119.914 -0.058 0.000 2.686 168 V HA 0.404 4.523 4.120 -0.001 0.000 0.306 168 V C -0.332 175.759 176.094 -0.005 0.000 1.065 168 V CA -0.833 61.402 62.300 -0.108 0.000 0.894 168 V CB 1.919 33.783 31.823 0.068 0.000 1.004 168 V HN 0.671 nan 8.190 nan 0.000 0.424 169 S N 3.786 119.493 115.700 0.013 0.000 2.475 169 S HA 0.909 5.378 4.470 -0.001 0.000 0.298 169 S C -0.824 173.828 174.600 0.087 0.000 1.119 169 S CA -0.708 57.583 58.200 0.150 0.000 1.085 169 S CB 1.966 65.367 63.200 0.335 0.000 1.028 169 S HN 1.160 nan 8.310 nan 0.000 0.489 170 V N 2.142 122.100 119.914 0.072 0.000 3.077 170 V HA 0.720 4.839 4.120 -0.001 0.000 0.299 170 V C -1.885 174.242 176.094 0.055 0.000 1.276 170 V CA -0.817 61.516 62.300 0.055 0.000 0.993 170 V CB 2.408 34.267 31.823 0.059 0.000 1.076 170 V HN 1.021 nan 8.190 nan 0.000 0.434 171 R N 2.352 122.880 120.500 0.047 0.000 2.540 171 R HA 0.616 4.956 4.340 -0.001 0.000 0.287 171 R C 0.864 177.193 176.300 0.048 0.000 0.980 171 R CA 0.174 56.304 56.100 0.050 0.000 0.966 171 R CB 1.664 31.997 30.300 0.055 0.000 1.106 171 R HN 0.868 nan 8.270 nan 0.000 0.480 172 S N -1.474 114.255 115.700 0.049 0.000 2.556 172 S HA 0.113 4.583 4.470 -0.001 0.000 0.216 172 S C 0.511 175.135 174.600 0.039 0.000 0.970 172 S CA -0.042 58.188 58.200 0.050 0.000 0.912 172 S CB -0.112 63.118 63.200 0.052 0.000 0.790 172 S HN 0.574 nan 8.310 nan 0.000 0.504 173 S N 0.121 115.839 115.700 0.029 0.000 2.851 173 S HA 0.620 5.089 4.470 -0.001 0.000 0.317 173 S C -0.700 173.909 174.600 0.015 0.000 1.144 173 S CA -0.815 57.388 58.200 0.005 0.000 0.862 173 S CB 0.880 64.065 63.200 -0.024 0.000 1.259 173 S HN 0.194 nan 8.310 nan 0.000 0.564 174 E N -0.093 120.089 120.200 -0.030 0.000 2.415 174 E HA 0.406 4.755 4.350 -0.001 0.000 0.262 174 E C -1.031 175.672 176.600 0.173 0.000 1.038 174 E CA 0.008 56.420 56.400 0.020 0.000 0.921 174 E CB 0.424 30.036 29.700 -0.146 0.000 0.950 174 E HN 0.524 nan 8.360 nan 0.000 0.438 175 L N 2.101 123.519 121.223 0.325 0.000 2.409 175 L HA 0.809 5.148 4.340 -0.001 0.000 0.262 175 L C -1.707 175.338 176.870 0.291 0.000 0.992 175 L CA -0.664 54.389 54.840 0.355 0.000 0.817 175 L CB 1.758 43.912 42.059 0.158 0.000 1.350 175 L HN 0.674 nan 8.230 nan 0.000 0.411 176 A N 3.835 126.742 122.820 0.145 0.000 2.491 176 A HA 0.646 4.966 4.320 -0.001 0.000 0.293 176 A C -1.786 175.755 177.584 -0.072 0.000 1.047 176 A CA -0.384 51.542 52.037 -0.185 0.000 0.735 176 A CB 1.745 20.153 19.000 -0.986 0.000 1.281 176 A HN 0.334 nan 8.150 nan 0.000 0.398 177 V N 3.531 123.389 119.914 -0.095 0.000 2.384 177 V HA 0.428 4.547 4.120 -0.001 0.000 0.287 177 V C -0.054 175.996 176.094 -0.073 0.000 1.020 177 V CA -0.488 61.797 62.300 -0.025 0.000 0.850 177 V CB 1.317 33.115 31.823 -0.042 0.000 0.987 177 V HN 1.069 nan 8.190 nan 0.000 0.436 178 D N 3.069 123.468 120.400 -0.002 0.000 2.433 178 D HA 0.104 4.743 4.640 -0.001 0.000 0.255 178 D C 1.017 177.288 176.300 -0.049 0.000 1.226 178 D CA -0.533 53.427 54.000 -0.067 0.000 1.015 178 D CB 0.766 41.563 40.800 -0.004 0.000 1.091 178 D HN 0.411 nan 8.370 nan 0.000 0.527 179 E N -0.752 119.412 120.200 -0.060 0.000 2.338 179 E HA -0.044 4.305 4.350 -0.001 0.000 0.197 179 E C 1.470 178.043 176.600 -0.045 0.000 1.007 179 E CA 1.171 57.537 56.400 -0.057 0.000 0.849 179 E CB -0.567 29.098 29.700 -0.057 0.000 0.774 179 E HN 0.503 nan 8.360 nan 0.000 0.506 180 A N -0.839 121.965 122.820 -0.027 0.000 2.275 180 A HA 0.449 4.768 4.320 -0.001 0.000 0.212 180 A C 1.664 179.224 177.584 -0.042 0.000 1.201 180 A CA 0.664 52.681 52.037 -0.032 0.000 0.843 180 A CB -0.342 18.647 19.000 -0.018 0.000 0.873 180 A HN 0.410 nan 8.150 nan 0.000 0.492 181 G N -0.623 108.159 108.800 -0.030 0.000 2.141 181 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 181 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 181 G C 0.194 175.090 174.900 -0.006 0.000 0.982 181 G CA 0.139 45.222 45.100 -0.028 0.000 0.662 181 G HN 0.600 nan 8.290 nan 0.000 0.527 182 R N -0.155 120.350 120.500 0.009 0.000 2.457 182 R HA 0.593 4.932 4.340 -0.001 0.000 0.284 182 R C 0.012 176.306 176.300 -0.010 0.000 1.024 182 R CA -0.606 55.483 56.100 -0.018 0.000 1.025 182 R CB 0.840 31.107 30.300 -0.056 0.000 1.063 182 R HN 0.067 nan 8.270 nan 0.000 0.493 183 K N 1.708 122.065 120.400 -0.071 0.000 2.143 183 K HA 0.261 4.581 4.320 -0.001 0.000 0.272 183 K C -0.689 175.814 176.600 -0.162 0.000 1.001 183 K CA -0.155 56.122 56.287 -0.016 0.000 0.915 183 K CB 0.870 33.381 32.500 0.018 0.000 1.047 183 K HN 0.494 nan 8.250 nan 0.000 0.458 184 H N 0.402 119.520 119.070 0.080 0.000 2.679 184 H HA 0.296 4.851 4.556 -0.001 0.000 0.360 184 H C -0.550 175.038 175.328 0.433 0.000 1.105 184 H CA -0.818 55.356 56.048 0.209 0.000 1.196 184 H CB 1.977 31.826 29.762 0.144 0.000 1.636 184 H HN 0.738 nan 8.280 nan 0.000 0.531 185 T N -0.100 114.724 114.554 0.449 0.000 2.940 185 T HA 0.375 4.724 4.350 -0.001 0.000 0.288 185 T C -0.033 174.706 174.700 0.066 0.000 1.033 185 T CA -1.155 61.117 62.100 0.286 0.000 1.033 185 T CB 2.584 71.525 68.868 0.122 0.000 1.079 185 T HN 0.414 nan 8.240 nan 0.000 0.496 186 K N 1.824 122.045 120.400 -0.299 0.000 2.213 186 K HA 0.310 4.629 4.320 -0.001 0.000 0.270 186 K C -0.410 176.034 176.600 -0.260 0.000 1.002 186 K CA -0.712 55.246 56.287 -0.548 0.000 0.868 186 K CB 0.698 32.650 32.500 -0.913 0.000 1.093 186 K HN 0.862 nan 8.250 nan 0.000 0.454 187 D N 3.048 123.334 120.400 -0.189 0.000 2.478 187 D HA 0.130 4.769 4.640 -0.001 0.000 0.274 187 D C 1.028 177.260 176.300 -0.113 0.000 1.234 187 D CA -0.326 53.609 54.000 -0.108 0.000 1.069 187 D CB 0.278 41.042 40.800 -0.059 0.000 1.113 187 D HN 0.385 nan 8.370 nan 0.000 0.571 188 A N -0.048 122.729 122.820 -0.072 0.000 1.892 188 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 188 A C 1.968 179.510 177.584 -0.069 0.000 1.188 188 A CA 2.358 54.357 52.037 -0.063 0.000 0.631 188 A CB -1.278 17.698 19.000 -0.040 0.000 0.822 188 A HN 0.671 nan 8.150 nan 0.000 0.447 189 N N -1.015 117.647 118.700 -0.064 0.000 2.381 189 N HA 0.051 4.790 4.740 -0.001 0.000 0.182 189 N C 1.098 176.559 175.510 -0.083 0.000 1.025 189 N CA 1.766 54.781 53.050 -0.059 0.000 0.888 189 N CB -0.133 38.330 38.487 -0.041 0.000 0.965 189 N HN 0.796 nan 8.380 nan 0.000 0.438 190 G N -0.888 107.835 108.800 -0.130 0.000 2.159 190 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.227 190 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.227 190 G C -0.795 173.958 174.900 -0.245 0.000 0.986 190 G CA 0.116 45.102 45.100 -0.191 0.000 0.651 190 G HN 0.405 nan 8.290 nan 0.000 0.523 191 D N -0.173 120.123 120.400 -0.175 0.000 2.225 191 D HA 0.442 5.082 4.640 -0.001 0.000 0.249 191 D C 0.327 176.535 176.300 -0.153 0.000 1.052 191 D CA -0.248 53.685 54.000 -0.113 0.000 0.909 191 D CB 0.627 41.421 40.800 -0.009 0.000 1.186 191 D HN 0.265 nan 8.370 nan 0.000 0.431 192 W N 1.348 122.660 121.300 0.021 0.000 2.216 192 W HA 0.327 4.986 4.660 -0.001 0.000 0.326 192 W C 0.522 177.089 176.519 0.080 0.000 1.319 192 W CA -0.301 57.073 57.345 0.048 0.000 1.213 192 W CB 0.527 29.999 29.460 0.020 0.000 1.171 192 W HN 0.076 nan 8.180 nan 0.000 0.557 193 V N 0.292 120.411 119.914 0.342 0.000 3.167 193 V HA 0.632 4.752 4.120 -0.001 0.000 0.310 193 V C -0.758 175.463 176.094 0.212 0.000 1.207 193 V CA -1.495 60.943 62.300 0.230 0.000 1.059 193 V CB 1.795 33.686 31.823 0.113 0.000 1.079 193 V HN 0.557 nan 8.190 nan 0.000 0.446 194 Q N -0.593 119.266 119.800 0.097 0.000 2.399 194 Q HA 0.624 4.963 4.340 -0.001 0.000 0.276 194 Q C -0.896 175.105 176.000 0.002 0.000 1.098 194 Q CA -1.076 54.718 55.803 -0.014 0.000 0.827 194 Q CB 1.757 30.432 28.738 -0.105 0.000 1.386 194 Q HN 0.752 nan 8.270 nan 0.000 0.443 195 K N -0.576 119.816 120.400 -0.014 0.000 3.020 195 K HA -0.213 4.106 4.320 -0.001 0.000 0.266 195 K C -0.683 175.927 176.600 0.017 0.000 1.067 195 K CA 0.852 57.140 56.287 0.003 0.000 0.780 195 K CB -1.727 30.773 32.500 0.001 0.000 1.220 195 K HN 0.685 nan 8.250 nan 0.000 0.483 196 A N 1.060 123.896 122.820 0.027 0.000 2.545 196 A HA 0.115 4.434 4.320 -0.001 0.000 0.297 196 A C 1.144 178.744 177.584 0.026 0.000 1.340 196 A CA -0.135 51.918 52.037 0.027 0.000 1.016 196 A CB 0.096 19.115 19.000 0.032 0.000 1.122 196 A HN 0.221 nan 8.150 nan 0.000 0.537 197 E N 2.042 122.255 120.200 0.022 0.000 2.347 197 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 197 E C 1.358 177.973 176.600 0.024 0.000 1.008 197 E CA 0.971 57.385 56.400 0.024 0.000 0.852 197 E CB -0.098 29.613 29.700 0.020 0.000 0.783 197 E HN 0.954 nan 8.360 nan 0.000 0.505 198 N N 0.784 119.496 118.700 0.020 0.000 2.381 198 N HA -0.113 4.626 4.740 -0.001 0.000 0.182 198 N C 0.926 176.449 175.510 0.022 0.000 1.025 198 N CA 0.632 53.694 53.050 0.019 0.000 0.888 198 N CB -0.192 38.302 38.487 0.012 0.000 0.965 198 N HN 0.008 nan 8.380 nan 0.000 0.438 199 N N 0.241 118.956 118.700 0.025 0.000 2.336 199 N HA 0.085 4.825 4.740 -0.001 0.000 0.189 199 N C -0.428 175.106 175.510 0.040 0.000 1.113 199 N CA 0.283 53.350 53.050 0.028 0.000 0.858 199 N CB 0.648 39.150 38.487 0.026 0.000 0.970 199 N HN 0.429 nan 8.380 nan 0.000 0.471 200 K N -0.059 120.367 120.400 0.042 0.000 2.477 200 K HA 0.527 4.846 4.320 -0.001 0.000 0.255 200 K C -1.721 174.908 176.600 0.049 0.000 0.952 200 K CA -0.629 55.688 56.287 0.050 0.000 0.826 200 K CB 2.625 35.157 32.500 0.053 0.000 1.331 200 K HN -0.237 nan 8.250 nan 0.000 0.437 201 V N 1.042 120.988 119.914 0.053 0.000 2.925 201 V HA 0.553 4.673 4.120 -0.001 0.000 0.311 201 V C -1.534 174.588 176.094 0.048 0.000 1.104 201 V CA -0.397 61.930 62.300 0.046 0.000 0.954 201 V CB 2.229 34.080 31.823 0.047 0.000 1.022 201 V HN 0.780 nan 8.190 nan 0.000 0.427 202 S N 5.749 121.476 115.700 0.044 0.000 2.530 202 S HA 0.663 5.132 4.470 -0.001 0.000 0.322 202 S C -0.899 173.707 174.600 0.011 0.000 1.085 202 S CA -0.572 57.669 58.200 0.068 0.000 1.096 202 S CB 0.419 63.674 63.200 0.092 0.000 0.988 202 S HN 0.622 nan 8.310 nan 0.000 0.466 203 L N 3.892 125.094 121.223 -0.035 0.000 2.275 203 L HA 0.595 4.934 4.340 -0.001 0.000 0.288 203 L C 0.368 177.155 176.870 -0.139 0.000 1.046 203 L CA -0.378 54.372 54.840 -0.150 0.000 0.805 203 L CB 1.625 43.514 42.059 -0.282 0.000 1.193 203 L HN 0.557 nan 8.230 nan 0.000 0.426 204 S N 1.736 117.328 115.700 -0.181 0.000 2.632 204 S HA 0.655 5.125 4.470 -0.001 0.000 0.289 204 S C -1.234 173.224 174.600 -0.237 0.000 1.115 204 S CA -0.582 57.549 58.200 -0.115 0.000 0.889 204 S CB 1.142 64.351 63.200 0.015 0.000 1.116 204 S HN 0.418 nan 8.310 nan 0.000 0.486 205 W N 0.000 121.302 121.300 0.003 0.000 2.388 205 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 205 W CA 0.000 57.342 57.345 -0.004 0.000 1.226 205 W CB 0.000 29.449 29.460 -0.018 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535