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 1su1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMKLMFASDI HGSLPATERV LELFAQSGAQ WLVILGDVLN HGPRNALPEG DATA SEQUENCE YAPAKVVERL NEVAHKVIAV RGNCDSEVDQ MLLHFPITAP WQQVLLEKQR DATA SEQUENCE LFLTHGHLFG PENLPALNQN DVLVYGHTHL PVAEQRGEIF HFNPGSVSIP DATA SEQUENCE KGGNPASYGM LDNDVLSVIA LNDQSIIAQV AINP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.032 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 M N 1.731 121.354 119.600 0.039 0.000 2.324 2 M HA 0.610 5.090 4.480 0.000 0.000 0.288 2 M C -1.990 174.346 176.300 0.059 0.000 1.097 2 M CA -0.107 55.228 55.300 0.059 0.000 0.928 2 M CB 3.196 35.843 32.600 0.077 0.000 1.648 2 M HN 0.293 nan 8.290 nan 0.000 0.460 3 K N 5.300 125.739 120.400 0.066 0.000 2.426 3 K HA 0.774 5.094 4.320 0.000 0.000 0.254 3 K C -2.147 174.500 176.600 0.079 0.000 0.936 3 K CA -0.541 55.785 56.287 0.065 0.000 0.801 3 K CB 1.500 34.025 32.500 0.041 0.000 1.139 3 K HN 0.767 nan 8.250 nan 0.000 0.424 4 L N 4.056 125.316 121.223 0.061 0.000 2.422 4 L HA 0.565 4.905 4.340 0.000 0.000 0.264 4 L C -0.659 176.133 176.870 -0.131 0.000 0.984 4 L CA -0.952 53.847 54.840 -0.069 0.000 0.819 4 L CB 2.244 44.150 42.059 -0.255 0.000 1.330 4 L HN 0.646 nan 8.230 nan 0.000 0.410 5 M N 2.151 121.658 119.600 -0.156 0.000 2.364 5 M HA 0.614 5.094 4.480 0.000 0.000 0.334 5 M C -1.814 174.341 176.300 -0.243 0.000 1.107 5 M CA -0.275 55.037 55.300 0.021 0.000 0.988 5 M CB 1.482 34.230 32.600 0.247 0.000 1.673 5 M HN 0.377 nan 8.290 nan 0.000 0.441 6 F N 3.095 123.186 119.950 0.236 0.000 2.507 6 F HA 0.794 5.320 4.527 -0.000 0.000 0.325 6 F C -0.074 175.829 175.800 0.171 0.000 1.116 6 F CA -0.735 57.376 58.000 0.186 0.000 0.930 6 F CB 1.953 41.099 39.000 0.243 0.000 1.146 6 F HN 0.618 nan 8.300 nan 0.000 0.447 7 A N 1.864 124.834 122.820 0.250 0.000 2.393 7 A HA 0.806 5.126 4.320 0.000 0.000 0.306 7 A C -0.889 176.769 177.584 0.123 0.000 1.050 7 A CA -0.609 51.525 52.037 0.161 0.000 0.724 7 A CB 1.902 20.941 19.000 0.065 0.000 1.248 7 A HN 0.654 nan 8.150 nan 0.000 0.424 8 S N 1.021 116.772 115.700 0.085 0.000 2.588 8 S HA 0.568 5.038 4.470 0.000 0.000 0.275 8 S C -1.044 173.561 174.600 0.007 0.000 1.130 8 S CA -0.285 57.955 58.200 0.065 0.000 0.855 8 S CB 1.006 64.240 63.200 0.057 0.000 1.116 8 S HN 0.844 nan 8.310 nan 0.000 0.472 9 D N 1.793 122.192 120.400 -0.002 0.000 2.735 9 D HA -0.145 4.495 4.640 0.000 0.000 0.235 9 D C 0.939 177.165 176.300 -0.124 0.000 1.175 9 D CA 0.756 54.668 54.000 -0.146 0.000 0.683 9 D CB -0.882 39.838 40.800 -0.134 0.000 1.008 9 D HN 0.567 nan 8.370 nan 0.000 0.416 10 I N -0.035 120.472 120.570 -0.106 0.000 2.286 10 I HA -0.196 3.974 4.170 0.000 0.000 0.245 10 I C 1.227 177.409 176.117 0.109 0.000 1.104 10 I CA 0.622 61.924 61.300 0.002 0.000 1.397 10 I CB -0.208 37.796 38.000 0.006 0.000 1.072 10 I HN 0.366 nan 8.210 nan 0.000 0.417 11 H N 0.450 119.579 119.070 0.098 0.000 2.741 11 H HA -0.179 4.377 4.556 0.000 0.000 0.305 11 H C 1.427 176.918 175.328 0.272 0.000 1.169 11 H CA 0.716 56.861 56.048 0.162 0.000 1.144 11 H CB -1.774 28.076 29.762 0.148 0.000 1.397 11 H HN 0.687 nan 8.280 nan 0.000 0.409 12 G N -0.515 108.433 108.800 0.246 0.000 2.162 12 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 12 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 12 G C 0.419 175.386 174.900 0.113 0.000 0.976 12 G CA 0.828 46.013 45.100 0.142 0.000 0.655 12 G HN 0.824 nan 8.290 nan 0.000 0.533 13 S N 0.143 115.942 115.700 0.166 0.000 2.414 13 S HA 0.401 4.871 4.470 0.000 0.000 0.290 13 S C 1.626 176.255 174.600 0.049 0.000 1.160 13 S CA 0.131 58.404 58.200 0.122 0.000 1.069 13 S CB 0.591 63.861 63.200 0.117 0.000 1.012 13 S HN 0.952 nan 8.310 nan 0.000 0.510 14 L N 8.250 129.485 121.223 0.020 0.000 2.046 14 L HA 0.180 4.520 4.340 0.000 0.000 0.208 14 L C -1.229 175.645 176.870 0.007 0.000 1.077 14 L CA 1.773 56.612 54.840 -0.001 0.000 0.747 14 L CB -1.283 40.765 42.059 -0.017 0.000 0.896 14 L HN 0.462 nan 8.230 nan 0.000 0.432 15 P HA -0.133 nan 4.420 nan 0.000 0.215 15 P C 1.646 178.951 177.300 0.009 0.000 1.157 15 P CA 2.079 65.186 63.100 0.013 0.000 0.863 15 P CB -0.202 31.510 31.700 0.020 0.000 0.787 16 A N -0.863 121.968 122.820 0.018 0.000 1.908 16 A HA -0.214 4.106 4.320 0.000 0.000 0.218 16 A C 2.227 179.808 177.584 -0.003 0.000 1.181 16 A CA 2.587 54.631 52.037 0.012 0.000 0.627 16 A CB -1.966 17.051 19.000 0.029 0.000 0.818 16 A HN 0.172 nan 8.150 nan 0.000 0.445 17 T N 0.003 114.558 114.554 0.001 0.000 2.708 17 T HA -0.149 4.201 4.350 0.000 0.000 0.266 17 T C 1.757 176.448 174.700 -0.016 0.000 1.037 17 T CA 1.678 63.773 62.100 -0.009 0.000 1.146 17 T CB -0.303 68.562 68.868 -0.004 0.000 0.865 17 T HN 0.672 nan 8.240 nan 0.000 0.435 18 E N 0.447 120.640 120.200 -0.012 0.000 2.110 18 E HA -0.139 4.211 4.350 0.000 0.000 0.193 18 E C 2.441 179.029 176.600 -0.020 0.000 0.988 18 E CA 0.796 57.189 56.400 -0.011 0.000 0.804 18 E CB -0.077 29.618 29.700 -0.008 0.000 0.745 18 E HN 0.148 nan 8.360 nan 0.000 0.458 19 R N 0.949 121.432 120.500 -0.029 0.000 2.075 19 R HA -0.093 4.247 4.340 0.000 0.000 0.232 19 R C 2.090 178.336 176.300 -0.091 0.000 1.126 19 R CA 1.037 57.106 56.100 -0.050 0.000 0.963 19 R CB -0.717 29.556 30.300 -0.045 0.000 0.858 19 R HN -0.004 nan 8.270 nan 0.000 0.435 20 V N 0.740 120.598 119.914 -0.093 0.000 2.287 20 V HA -0.242 3.878 4.120 0.000 0.000 0.248 20 V C 2.097 178.161 176.094 -0.050 0.000 1.053 20 V CA 1.687 63.912 62.300 -0.124 0.000 1.027 20 V CB -0.517 31.257 31.823 -0.080 0.000 0.646 20 V HN 0.226 nan 8.190 nan 0.000 0.447 21 L N 0.415 121.632 121.223 -0.011 0.000 2.141 21 L HA -0.158 4.182 4.340 0.000 0.000 0.209 21 L C 2.564 179.471 176.870 0.062 0.000 1.094 21 L CA 2.186 57.060 54.840 0.058 0.000 0.763 21 L CB -1.024 41.055 42.059 0.033 0.000 0.908 21 L HN 0.685 nan 8.230 nan 0.000 0.437 22 E N -0.961 119.242 120.200 0.004 0.000 2.112 22 E HA -0.164 4.186 4.350 0.000 0.000 0.190 22 E C 2.212 178.796 176.600 -0.026 0.000 0.979 22 E CA 0.824 57.216 56.400 -0.012 0.000 0.814 22 E CB -0.578 29.108 29.700 -0.022 0.000 0.762 22 E HN 0.413 nan 8.360 nan 0.000 0.460 23 L N 0.044 121.237 121.223 -0.051 0.000 2.046 23 L HA -0.109 4.231 4.340 0.000 0.000 0.208 23 L C 2.569 179.439 176.870 0.000 0.000 1.077 23 L CA 1.163 55.959 54.840 -0.073 0.000 0.747 23 L CB -0.468 41.443 42.059 -0.246 0.000 0.896 23 L HN 0.166 nan 8.230 nan 0.000 0.432 24 F N 1.111 120.999 119.950 -0.104 0.000 2.134 24 F HA -0.217 4.310 4.527 0.000 0.000 0.299 24 F C 2.417 178.183 175.800 -0.057 0.000 1.097 24 F CA 1.171 59.130 58.000 -0.069 0.000 1.264 24 F CB -0.448 38.508 39.000 -0.074 0.000 1.001 24 F HN -0.004 nan 8.300 nan 0.000 0.479 25 A N -0.180 122.512 122.820 -0.214 0.000 2.019 25 A HA -0.212 4.108 4.320 0.000 0.000 0.219 25 A C 2.069 179.504 177.584 -0.249 0.000 1.164 25 A CA 1.817 53.676 52.037 -0.297 0.000 0.644 25 A CB -0.684 18.243 19.000 -0.122 0.000 0.805 25 A HN 0.659 nan 8.150 nan 0.000 0.449 26 Q N -0.287 119.417 119.800 -0.160 0.000 2.354 26 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 26 Q C 2.233 178.171 176.000 -0.103 0.000 0.933 26 Q CA 0.994 56.732 55.803 -0.108 0.000 0.901 26 Q CB -0.085 28.620 28.738 -0.054 0.000 1.007 26 Q HN 0.820 nan 8.270 nan 0.000 0.495 27 S N 0.148 115.777 115.700 -0.118 0.000 2.382 27 S HA -0.064 4.406 4.470 0.000 0.000 0.228 27 S C 1.761 176.303 174.600 -0.096 0.000 1.027 27 S CA 0.963 59.126 58.200 -0.061 0.000 0.991 27 S CB -0.474 62.733 63.200 0.012 0.000 0.823 27 S HN 0.538 nan 8.310 nan 0.000 0.469 28 G N 1.028 109.710 108.800 -0.196 0.000 2.148 28 G HA2 -0.079 3.881 3.960 0.000 0.000 0.254 28 G HA3 -0.079 3.881 3.960 0.000 0.000 0.254 28 G C 0.202 175.018 174.900 -0.140 0.000 0.981 28 G CA 0.184 45.183 45.100 -0.168 0.000 0.670 28 G HN 1.360 nan 8.290 nan 0.000 0.528 29 A N -0.601 122.141 122.820 -0.130 0.000 2.425 29 A HA 0.658 4.978 4.320 0.000 0.000 0.249 29 A C 1.274 178.838 177.584 -0.034 0.000 1.084 29 A CA 1.014 53.049 52.037 -0.005 0.000 0.781 29 A CB 0.388 19.481 19.000 0.155 0.000 1.019 29 A HN 0.418 nan 8.150 nan 0.000 0.490 30 Q N 0.215 119.991 119.800 -0.040 0.000 2.119 30 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 30 Q C -0.706 175.042 176.000 -0.420 0.000 0.972 30 Q CA 1.635 57.284 55.803 -0.257 0.000 0.847 30 Q CB 0.032 28.639 28.738 -0.219 0.000 0.903 30 Q HN 0.787 nan 8.270 nan 0.000 0.433 31 W N -0.968 120.401 121.300 0.116 0.000 3.033 31 W HA 0.511 5.171 4.660 0.000 0.000 0.336 31 W C -1.378 175.078 176.519 -0.104 0.000 1.173 31 W CA -1.139 56.227 57.345 0.036 0.000 1.185 31 W CB 1.036 30.456 29.460 -0.066 0.000 1.425 31 W HN -0.198 nan 8.180 nan 0.000 0.536 32 L N 3.062 124.177 121.223 -0.180 0.000 2.276 32 L HA 0.655 4.995 4.340 0.000 0.000 0.286 32 L C -0.994 175.698 176.870 -0.296 0.000 1.024 32 L CA -0.642 53.871 54.840 -0.545 0.000 0.826 32 L CB 0.793 42.141 42.059 -1.186 0.000 1.211 32 L HN 0.240 nan 8.230 nan 0.000 0.422 33 V N 7.312 127.068 119.914 -0.262 0.000 2.334 33 V HA 0.335 4.455 4.120 0.000 0.000 0.267 33 V C 0.453 176.534 176.094 -0.022 0.000 1.040 33 V CA -0.294 61.912 62.300 -0.157 0.000 0.866 33 V CB 0.670 32.355 31.823 -0.230 0.000 1.019 33 V HN 0.591 nan 8.190 nan 0.000 0.468 34 I N 6.031 126.586 120.570 -0.024 0.000 2.301 34 I HA 0.228 4.398 4.170 0.000 0.000 0.292 34 I C 0.769 176.958 176.117 0.120 0.000 1.046 34 I CA -0.232 61.092 61.300 0.041 0.000 1.282 34 I CB 1.330 39.334 38.000 0.007 0.000 1.409 34 I HN 0.536 nan 8.210 nan 0.000 0.484 35 L N 6.739 128.065 121.223 0.172 0.000 2.645 35 L HA 0.324 4.664 4.340 0.000 0.000 0.234 35 L C 0.901 177.971 176.870 0.333 0.000 1.165 35 L CA -0.131 54.850 54.840 0.235 0.000 0.944 35 L CB -0.983 41.213 42.059 0.228 0.000 1.149 35 L HN 0.934 nan 8.230 nan 0.000 0.446 36 G N -0.487 108.438 108.800 0.207 0.000 2.629 36 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 36 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 36 G C -0.674 174.214 174.900 -0.021 0.000 1.232 36 G CA -0.858 44.297 45.100 0.090 0.000 0.803 36 G HN 0.226 nan 8.290 nan 0.000 0.638 37 D N -0.786 119.485 120.400 -0.216 0.000 3.293 37 D HA -0.136 4.504 4.640 0.000 0.000 0.252 37 D C 1.409 177.566 176.300 -0.237 0.000 1.073 37 D CA 1.281 55.115 54.000 -0.275 0.000 0.957 37 D CB -1.301 39.282 40.800 -0.362 0.000 0.987 37 D HN 1.046 nan 8.370 nan 0.000 0.422 38 V N -0.123 119.726 119.914 -0.109 0.000 2.300 38 V HA -0.067 4.054 4.120 0.000 0.000 0.241 38 V C 2.346 178.440 176.094 -0.001 0.000 1.034 38 V CA 1.149 63.427 62.300 -0.036 0.000 1.021 38 V CB -0.170 31.655 31.823 0.004 0.000 0.662 38 V HN 0.420 nan 8.190 nan 0.000 0.458 39 L N -0.609 120.620 121.223 0.011 0.000 2.467 39 L HA 0.264 4.604 4.340 0.000 0.000 0.213 39 L C 0.952 177.926 176.870 0.173 0.000 1.053 39 L CA 0.090 54.961 54.840 0.051 0.000 0.847 39 L CB -0.168 41.889 42.059 -0.004 0.000 1.075 39 L HN 0.307 nan 8.230 nan 0.000 0.479 40 N N 0.576 119.366 118.700 0.150 0.000 2.497 40 N HA -0.046 4.694 4.740 0.000 0.000 0.271 40 N C 1.004 176.688 175.510 0.290 0.000 1.142 40 N CA 0.036 53.195 53.050 0.182 0.000 0.965 40 N CB 0.818 39.324 38.487 0.030 0.000 1.077 40 N HN 0.228 nan 8.380 nan 0.000 0.462 41 H N 2.192 121.421 119.070 0.265 0.000 2.457 41 H HA 0.193 4.749 4.556 0.000 0.000 0.294 41 H C 0.795 176.105 175.328 -0.029 0.000 1.064 41 H CA 0.401 56.480 56.048 0.053 0.000 1.330 41 H CB -0.313 29.212 29.762 -0.396 0.000 1.395 41 H HN 0.670 nan 8.280 nan 0.000 0.541 42 G N 0.383 108.888 108.800 -0.490 0.000 3.338 42 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 42 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 42 G C -1.991 172.726 174.900 -0.305 0.000 1.053 42 G CA -0.415 44.523 45.100 -0.270 0.000 0.852 42 G HN 0.183 nan 8.290 nan 0.000 0.545 43 P HA -0.111 nan 4.420 nan 0.000 0.218 43 P C 1.824 179.131 177.300 0.012 0.000 1.146 43 P CA 1.168 64.236 63.100 -0.054 0.000 0.813 43 P CB 0.116 31.791 31.700 -0.042 0.000 0.778 44 R N -2.049 118.443 120.500 -0.012 0.000 2.280 44 R HA 0.133 4.473 4.340 0.000 0.000 0.195 44 R C 0.173 176.465 176.300 -0.014 0.000 0.935 44 R CA 0.240 56.334 56.100 -0.010 0.000 1.033 44 R CB -0.107 30.181 30.300 -0.021 0.000 0.964 44 R HN 0.304 nan 8.270 nan 0.000 0.489 45 N N 0.788 119.486 118.700 -0.004 0.000 2.456 45 N HA 0.284 5.024 4.740 0.000 0.000 0.296 45 N C -0.593 174.917 175.510 0.000 0.000 1.102 45 N CA -0.216 52.820 53.050 -0.023 0.000 0.924 45 N CB 1.681 40.106 38.487 -0.104 0.000 1.186 45 N HN -0.001 nan 8.380 nan 0.000 0.492 46 A N 1.362 124.146 122.820 -0.060 0.000 2.332 46 A HA 0.353 4.673 4.320 0.000 0.000 0.258 46 A C 0.613 178.082 177.584 -0.191 0.000 1.087 46 A CA -0.520 51.447 52.037 -0.116 0.000 0.802 46 A CB 0.103 19.052 19.000 -0.084 0.000 1.042 46 A HN 0.660 nan 8.150 nan 0.000 0.489 47 L N 1.553 122.581 121.223 -0.325 0.000 2.543 47 L HA 0.094 4.434 4.340 0.000 0.000 0.285 47 L C -1.764 174.999 176.870 -0.180 0.000 1.236 47 L CA -0.954 53.631 54.840 -0.425 0.000 0.871 47 L CB -0.124 41.668 42.059 -0.445 0.000 1.121 47 L HN 0.533 nan 8.230 nan 0.000 0.501 48 P HA 0.155 nan 4.420 nan 0.000 0.277 48 P C -0.831 176.504 177.300 0.059 0.000 1.271 48 P CA -0.686 62.431 63.100 0.029 0.000 0.795 48 P CB 0.504 32.280 31.700 0.126 0.000 1.101 49 E N -0.077 120.158 120.200 0.058 0.000 2.344 49 E HA 0.321 4.671 4.350 0.000 0.000 0.270 49 E C 0.646 177.294 176.600 0.081 0.000 1.021 49 E CA 0.391 56.824 56.400 0.054 0.000 0.887 49 E CB -0.207 29.516 29.700 0.038 0.000 0.997 49 E HN 0.745 nan 8.360 nan 0.000 0.429 50 G N 3.578 112.426 108.800 0.079 0.000 2.246 50 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 50 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 50 G C -0.317 174.649 174.900 0.110 0.000 1.055 50 G CA 0.092 45.237 45.100 0.075 0.000 0.851 50 G HN 0.602 nan 8.290 nan 0.000 0.500 51 Y N 0.128 120.434 120.300 0.010 0.000 2.754 51 Y HA 0.340 4.890 4.550 0.000 0.000 0.349 51 Y C 0.631 176.541 175.900 0.017 0.000 1.179 51 Y CA -0.003 58.109 58.100 0.020 0.000 1.538 51 Y CB 0.176 38.639 38.460 0.005 0.000 1.200 51 Y HN 0.881 nan 8.280 nan 0.000 0.522 52 A N 8.396 131.016 122.820 -0.334 0.000 3.422 52 A HA 0.361 4.681 4.320 0.000 0.000 0.271 52 A C -2.066 175.335 177.584 -0.305 0.000 1.104 52 A CA -1.034 50.828 52.037 -0.291 0.000 0.899 52 A CB 0.231 19.160 19.000 -0.118 0.000 1.309 52 A HN 0.565 nan 8.150 nan 0.000 0.580 53 P HA -0.301 nan 4.420 nan 0.000 0.217 53 P C 1.932 179.135 177.300 -0.161 0.000 1.158 53 P CA 2.648 65.574 63.100 -0.290 0.000 0.887 53 P CB 0.290 31.806 31.700 -0.306 0.000 0.792 54 A N -0.796 121.938 122.820 -0.144 0.000 1.908 54 A HA -0.265 4.055 4.320 0.000 0.000 0.218 54 A C 2.290 179.826 177.584 -0.080 0.000 1.181 54 A CA 2.458 54.440 52.037 -0.093 0.000 0.627 54 A CB -1.177 17.779 19.000 -0.074 0.000 0.818 54 A HN 0.087 nan 8.150 nan 0.000 0.445 55 K N -0.420 119.931 120.400 -0.082 0.000 2.103 55 K HA 0.029 4.349 4.320 0.000 0.000 0.204 55 K C 1.669 178.236 176.600 -0.055 0.000 1.052 55 K CA 1.340 57.591 56.287 -0.060 0.000 0.945 55 K CB -0.576 31.893 32.500 -0.052 0.000 0.722 55 K HN 0.172 nan 8.250 nan 0.000 0.443 56 V N 0.271 120.146 119.914 -0.066 0.000 2.380 56 V HA -0.264 3.856 4.120 0.000 0.000 0.251 56 V C 2.196 178.269 176.094 -0.035 0.000 1.063 56 V CA 1.783 64.056 62.300 -0.044 0.000 1.055 56 V CB -0.424 31.371 31.823 -0.045 0.000 0.657 56 V HN 0.120 nan 8.190 nan 0.000 0.455 57 V N -0.391 119.489 119.914 -0.057 0.000 2.255 57 V HA -0.316 3.804 4.120 0.000 0.000 0.247 57 V C 2.418 178.464 176.094 -0.080 0.000 1.051 57 V CA 2.300 64.556 62.300 -0.073 0.000 1.018 57 V CB -0.661 31.103 31.823 -0.099 0.000 0.641 57 V HN 0.597 nan 8.190 nan 0.000 0.445 58 E N -0.379 119.779 120.200 -0.071 0.000 2.070 58 E HA -0.241 4.109 4.350 0.000 0.000 0.197 58 E C 2.560 179.137 176.600 -0.037 0.000 1.004 58 E CA 1.233 57.597 56.400 -0.060 0.000 0.805 58 E CB -0.108 29.568 29.700 -0.039 0.000 0.744 58 E HN 0.395 nan 8.360 nan 0.000 0.451 59 R N 0.345 120.831 120.500 -0.024 0.000 2.066 59 R HA -0.085 4.255 4.340 0.000 0.000 0.232 59 R C 2.502 178.803 176.300 0.002 0.000 1.131 59 R CA 0.861 56.956 56.100 -0.008 0.000 0.955 59 R CB -0.934 29.360 30.300 -0.009 0.000 0.851 59 R HN 0.271 nan 8.270 nan 0.000 0.432 60 L N 1.210 122.442 121.223 0.016 0.000 2.083 60 L HA -0.163 4.177 4.340 0.000 0.000 0.209 60 L C 1.800 178.717 176.870 0.077 0.000 1.083 60 L CA 1.026 55.895 54.840 0.048 0.000 0.752 60 L CB -0.521 41.633 42.059 0.157 0.000 0.899 60 L HN 0.149 nan 8.230 nan 0.000 0.433 61 N N 0.188 118.917 118.700 0.048 0.000 2.364 61 N HA -0.174 4.566 4.740 0.000 0.000 0.183 61 N C 1.615 177.152 175.510 0.044 0.000 1.022 61 N CA 0.890 53.949 53.050 0.015 0.000 0.883 61 N CB -0.081 38.272 38.487 -0.224 0.000 0.965 61 N HN 0.441 nan 8.380 nan 0.000 0.438 62 E N -0.145 120.076 120.200 0.035 0.000 2.204 62 E HA -0.094 4.256 4.350 0.000 0.000 0.195 62 E C 1.076 177.723 176.600 0.077 0.000 0.990 62 E CA 0.904 57.337 56.400 0.056 0.000 0.821 62 E CB 0.248 29.973 29.700 0.041 0.000 0.750 62 E HN 0.288 nan 8.360 nan 0.000 0.477 63 V N -3.402 116.542 119.914 0.050 0.000 3.085 63 V HA 0.471 4.591 4.120 0.000 0.000 0.345 63 V C 1.473 177.560 176.094 -0.011 0.000 1.397 63 V CA 0.269 62.604 62.300 0.058 0.000 1.165 63 V CB 0.311 32.176 31.823 0.071 0.000 1.153 63 V HN 0.101 nan 8.190 nan 0.000 0.495 64 A N 0.710 123.530 122.820 0.000 0.000 1.927 64 A HA -0.274 4.046 4.320 0.000 0.000 0.220 64 A C 1.818 179.377 177.584 -0.042 0.000 1.185 64 A CA 2.609 54.642 52.037 -0.005 0.000 0.639 64 A CB -1.095 17.967 19.000 0.103 0.000 0.820 64 A HN 0.790 nan 8.150 nan 0.000 0.451 65 H N -0.714 118.421 119.070 0.108 0.000 2.567 65 H HA 0.063 4.619 4.556 0.000 0.000 0.276 65 H C 0.984 176.388 175.328 0.128 0.000 1.016 65 H CA 1.251 57.370 56.048 0.120 0.000 1.186 65 H CB 0.114 29.922 29.762 0.077 0.000 1.351 65 H HN 0.488 nan 8.280 nan 0.000 0.605 66 K N 0.246 120.744 120.400 0.164 0.000 2.469 66 K HA 0.210 4.530 4.320 0.000 0.000 0.204 66 K C -0.742 175.980 176.600 0.202 0.000 1.047 66 K CA -0.006 56.365 56.287 0.140 0.000 1.072 66 K CB 1.823 34.379 32.500 0.093 0.000 0.863 66 K HN -0.051 nan 8.250 nan 0.000 0.530 67 V N 2.499 122.429 119.914 0.026 0.000 2.532 67 V HA 0.349 4.469 4.120 0.000 0.000 0.295 67 V C -0.236 175.809 176.094 -0.081 0.000 1.041 67 V CA -0.685 61.480 62.300 -0.226 0.000 0.926 67 V CB 1.875 33.169 31.823 -0.882 0.000 0.992 67 V HN 0.112 nan 8.190 nan 0.000 0.457 68 I N 3.849 124.344 120.570 -0.125 0.000 2.439 68 I HA 0.732 4.902 4.170 0.000 0.000 0.285 68 I C 0.151 176.224 176.117 -0.074 0.000 1.021 68 I CA -0.233 60.977 61.300 -0.149 0.000 1.091 68 I CB 1.299 39.127 38.000 -0.286 0.000 1.242 68 I HN 0.741 nan 8.210 nan 0.000 0.439 69 A N 6.406 129.235 122.820 0.014 0.000 2.430 69 A HA 0.959 5.279 4.320 0.000 0.000 0.300 69 A C -0.810 176.810 177.584 0.060 0.000 1.124 69 A CA -0.570 51.513 52.037 0.076 0.000 0.766 69 A CB 2.321 21.449 19.000 0.213 0.000 1.328 69 A HN 0.535 nan 8.150 nan 0.000 0.424 70 V N -1.525 118.438 119.914 0.081 0.000 2.876 70 V HA 0.704 4.824 4.120 0.000 0.000 0.312 70 V C -0.063 176.072 176.094 0.068 0.000 1.085 70 V CA -1.056 61.282 62.300 0.064 0.000 0.945 70 V CB 1.514 33.403 31.823 0.110 0.000 1.017 70 V HN 1.045 nan 8.190 nan 0.000 0.428 71 R N 1.743 122.256 120.500 0.021 0.000 2.484 71 R HA 0.479 4.819 4.340 0.000 0.000 0.293 71 R C 0.402 176.690 176.300 -0.019 0.000 1.023 71 R CA 0.735 56.827 56.100 -0.012 0.000 1.037 71 R CB 0.443 30.723 30.300 -0.033 0.000 0.951 71 R HN 1.208 nan 8.270 nan 0.000 0.418 72 G N 2.089 110.719 108.800 -0.283 0.000 2.434 72 G HA2 0.017 3.977 3.960 0.000 0.000 0.330 72 G HA3 0.017 3.977 3.960 0.000 0.000 0.330 72 G C 0.636 175.094 174.900 -0.736 0.000 1.155 72 G CA -0.761 43.794 45.100 -0.908 0.000 0.917 72 G HN 0.851 nan 8.290 nan 0.000 0.493 73 N N -0.434 117.607 118.700 -1.098 0.000 2.430 73 N HA -0.129 4.611 4.740 0.000 0.000 0.186 73 N C 1.310 176.664 175.510 -0.260 0.000 1.032 73 N CA 1.139 53.784 53.050 -0.675 0.000 0.893 73 N CB -0.358 37.787 38.487 -0.570 0.000 0.957 73 N HN 0.239 nan 8.380 nan 0.000 0.442 74 C N 0.131 119.299 119.300 -0.220 0.000 2.906 74 C HA 0.252 4.712 4.460 0.000 0.000 0.274 74 C C 0.161 175.091 174.990 -0.101 0.000 1.257 74 C CA -0.870 58.092 59.018 -0.093 0.000 1.695 74 C CB -0.735 27.017 27.740 0.020 0.000 1.958 74 C HN 0.268 nan 8.230 nan 0.000 0.619 75 D N 1.977 122.288 120.400 -0.149 0.000 2.302 75 D HA 0.371 5.011 4.640 0.000 0.000 0.248 75 D C 0.275 176.523 176.300 -0.087 0.000 1.094 75 D CA 0.647 54.580 54.000 -0.113 0.000 0.897 75 D CB 1.446 42.168 40.800 -0.129 0.000 1.200 75 D HN 0.454 nan 8.370 nan 0.000 0.429 76 S N 0.404 116.061 115.700 -0.071 0.000 2.810 76 S HA 0.327 4.797 4.470 0.000 0.000 0.315 76 S C 0.850 175.413 174.600 -0.062 0.000 1.138 76 S CA -0.733 57.432 58.200 -0.058 0.000 0.889 76 S CB 1.725 64.899 63.200 -0.044 0.000 1.236 76 S HN 0.342 nan 8.310 nan 0.000 0.548 77 E N -0.063 120.106 120.200 -0.053 0.000 2.110 77 E HA -0.093 4.257 4.350 0.000 0.000 0.193 77 E C 1.904 178.471 176.600 -0.055 0.000 0.988 77 E CA 1.065 57.433 56.400 -0.054 0.000 0.804 77 E CB -0.256 29.419 29.700 -0.043 0.000 0.745 77 E HN 0.420 nan 8.360 nan 0.000 0.458 78 V N 1.881 121.767 119.914 -0.046 0.000 2.407 78 V HA -0.254 3.866 4.120 0.000 0.000 0.248 78 V C 1.341 177.399 176.094 -0.059 0.000 1.055 78 V CA 2.131 64.406 62.300 -0.042 0.000 1.049 78 V CB -0.231 31.575 31.823 -0.029 0.000 0.662 78 V HN 0.224 nan 8.190 nan 0.000 0.455 79 D N -0.575 119.783 120.400 -0.070 0.000 2.117 79 D HA -0.206 4.434 4.640 0.000 0.000 0.197 79 D C 2.098 178.314 176.300 -0.140 0.000 0.987 79 D CA 1.720 55.661 54.000 -0.097 0.000 0.829 79 D CB -0.268 40.475 40.800 -0.094 0.000 0.961 79 D HN 0.559 nan 8.370 nan 0.000 0.460 80 Q N 0.418 120.139 119.800 -0.131 0.000 2.167 80 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 80 Q C 1.981 177.908 176.000 -0.122 0.000 0.970 80 Q CA 0.967 56.678 55.803 -0.155 0.000 0.855 80 Q CB -0.330 28.336 28.738 -0.119 0.000 0.911 80 Q HN 0.271 nan 8.270 nan 0.000 0.438 81 M N -1.004 118.547 119.600 -0.082 0.000 2.319 81 M HA -0.065 4.415 4.480 0.000 0.000 0.265 81 M C 1.145 177.428 176.300 -0.028 0.000 1.068 81 M CA 1.128 56.399 55.300 -0.048 0.000 1.118 81 M CB 0.148 32.726 32.600 -0.037 0.000 1.395 81 M HN 0.348 nan 8.290 nan 0.000 0.435 82 L N 0.084 121.268 121.223 -0.065 0.000 2.168 82 L HA 0.094 4.434 4.340 0.000 0.000 0.203 82 L C 0.679 177.464 176.870 -0.142 0.000 1.078 82 L CA 0.099 54.894 54.840 -0.074 0.000 0.780 82 L CB -0.172 41.832 42.059 -0.093 0.000 0.939 82 L HN 0.218 nan 8.230 nan 0.000 0.451 83 L N -0.264 120.822 121.223 -0.228 0.000 2.349 83 L HA 0.081 4.421 4.340 0.000 0.000 0.275 83 L C 0.631 177.350 176.870 -0.252 0.000 1.115 83 L CA -0.099 54.493 54.840 -0.412 0.000 0.820 83 L CB 0.700 42.291 42.059 -0.780 0.000 1.135 83 L HN 0.162 nan 8.230 nan 0.000 0.445 84 H N 3.192 122.124 119.070 -0.230 0.000 2.567 84 H HA 0.180 4.736 4.556 0.000 0.000 0.294 84 H C -0.786 174.538 175.328 -0.007 0.000 1.050 84 H CA -0.392 55.596 56.048 -0.100 0.000 1.168 84 H CB -0.218 29.526 29.762 -0.030 0.000 1.422 84 H HN 0.425 nan 8.280 nan 0.000 0.562 85 F N -1.892 118.077 119.950 0.031 0.000 2.599 85 F HA 0.543 5.070 4.527 0.000 0.000 0.311 85 F C -3.147 172.643 175.800 -0.017 0.000 1.076 85 F CA -4.140 53.855 58.000 -0.009 0.000 0.937 85 F CB 0.544 39.533 39.000 -0.020 0.000 1.282 85 F HN -0.284 nan 8.300 nan 0.000 0.460 86 P HA 0.237 nan 4.420 nan 0.000 0.266 86 P C 0.410 177.735 177.300 0.043 0.000 1.215 86 P CA 0.105 63.219 63.100 0.023 0.000 0.763 86 P CB 0.450 32.167 31.700 0.027 0.000 0.806 87 I N 0.074 120.611 120.570 -0.056 0.000 4.240 87 I HA 0.127 4.297 4.170 0.000 0.000 0.331 87 I C 1.155 177.237 176.117 -0.059 0.000 1.381 87 I CA -0.143 61.137 61.300 -0.034 0.000 1.136 87 I CB -0.057 37.883 38.000 -0.100 0.000 1.137 87 I HN 0.136 nan 8.210 nan 0.000 0.411 88 T N -0.737 113.771 114.554 -0.078 0.000 3.043 88 T HA 0.355 4.705 4.350 0.000 0.000 0.263 88 T C 1.168 175.788 174.700 -0.133 0.000 1.094 88 T CA 0.416 62.458 62.100 -0.096 0.000 1.127 88 T CB -0.315 68.497 68.868 -0.094 0.000 0.905 88 T HN 0.372 nan 8.240 nan 0.000 0.490 89 A N 3.810 126.546 122.820 -0.141 0.000 2.546 89 A HA 0.376 4.696 4.320 0.000 0.000 0.243 89 A C -0.500 176.912 177.584 -0.287 0.000 1.063 89 A CA -1.117 50.781 52.037 -0.232 0.000 0.757 89 A CB 0.265 19.155 19.000 -0.184 0.000 0.991 89 A HN 0.315 nan 8.150 nan 0.000 0.503 90 P HA 0.042 nan 4.420 nan 0.000 0.229 90 P C -0.402 176.738 177.300 -0.267 0.000 1.160 90 P CA 1.083 63.839 63.100 -0.574 0.000 0.777 90 P CB -0.064 30.935 31.700 -1.168 0.000 0.814 91 W N -1.708 119.579 121.300 -0.021 0.000 3.161 91 W HA 0.610 5.270 4.660 -0.000 0.000 0.314 91 W C -1.303 175.085 176.519 -0.218 0.000 1.245 91 W CA -0.749 56.489 57.345 -0.180 0.000 1.191 91 W CB 0.223 29.472 29.460 -0.352 0.000 1.392 91 W HN -0.286 nan 8.180 nan 0.000 0.568 92 Q N 0.715 120.486 119.800 -0.047 0.000 2.648 92 Q HA 0.500 4.840 4.340 0.000 0.000 0.300 92 Q C -1.140 174.788 176.000 -0.121 0.000 0.954 92 Q CA -1.248 54.520 55.803 -0.059 0.000 0.757 92 Q CB 3.017 31.712 28.738 -0.071 0.000 1.482 92 Q HN 0.514 nan 8.270 nan 0.000 0.437 93 Q N 0.452 120.212 119.800 -0.067 0.000 2.423 93 Q HA 0.656 4.996 4.340 0.000 0.000 0.278 93 Q C -1.210 174.782 176.000 -0.013 0.000 1.097 93 Q CA -0.739 55.044 55.803 -0.035 0.000 0.809 93 Q CB 2.789 31.528 28.738 0.003 0.000 1.391 93 Q HN 0.390 nan 8.270 nan 0.000 0.428 94 V N 2.208 122.140 119.914 0.030 0.000 2.531 94 V HA 0.484 4.604 4.120 0.000 0.000 0.301 94 V C -0.501 175.627 176.094 0.057 0.000 1.034 94 V CA -0.668 61.656 62.300 0.040 0.000 0.865 94 V CB 1.783 33.653 31.823 0.078 0.000 0.995 94 V HN 0.541 nan 8.190 nan 0.000 0.424 95 L N 5.919 127.171 121.223 0.047 0.000 2.305 95 L HA 0.592 4.932 4.340 0.000 0.000 0.284 95 L C -0.216 176.685 176.870 0.051 0.000 1.013 95 L CA -0.256 54.614 54.840 0.051 0.000 0.819 95 L CB 1.484 43.568 42.059 0.042 0.000 1.227 95 L HN 0.471 nan 8.230 nan 0.000 0.417 96 L N 1.403 122.657 121.223 0.052 0.000 2.902 96 L HA 0.362 4.702 4.340 0.000 0.000 0.229 96 L C 1.510 178.404 176.870 0.040 0.000 1.324 96 L CA -0.644 54.223 54.840 0.046 0.000 1.230 96 L CB 0.466 42.551 42.059 0.043 0.000 2.134 96 L HN 0.580 nan 8.230 nan 0.000 0.567 97 E N 0.092 120.313 120.200 0.034 0.000 2.012 97 E HA -0.171 4.179 4.350 0.000 0.000 0.197 97 E C 0.930 177.549 176.600 0.032 0.000 1.007 97 E CA 1.610 58.028 56.400 0.031 0.000 0.816 97 E CB 0.137 29.853 29.700 0.026 0.000 0.762 97 E HN 0.328 nan 8.360 nan 0.000 0.451 98 K N -0.121 120.301 120.400 0.037 0.000 2.536 98 K HA 0.109 4.429 4.320 0.000 0.000 0.203 98 K C -0.333 176.296 176.600 0.048 0.000 1.063 98 K CA -0.095 56.215 56.287 0.038 0.000 1.063 98 K CB 0.935 33.456 32.500 0.035 0.000 0.843 98 K HN 0.160 nan 8.250 nan 0.000 0.521 99 Q N 0.717 120.551 119.800 0.056 0.000 2.501 99 Q HA 0.424 4.764 4.340 0.000 0.000 0.288 99 Q C -1.280 174.765 176.000 0.075 0.000 1.051 99 Q CA -1.209 54.637 55.803 0.073 0.000 0.788 99 Q CB 1.918 30.717 28.738 0.101 0.000 1.469 99 Q HN 0.040 nan 8.270 nan 0.000 0.416 100 R N 0.840 121.394 120.500 0.089 0.000 2.807 100 R HA 0.696 5.036 4.340 0.000 0.000 0.276 100 R C -1.172 175.207 176.300 0.131 0.000 0.979 100 R CA -0.930 55.229 56.100 0.098 0.000 0.928 100 R CB 1.491 31.846 30.300 0.092 0.000 1.191 100 R HN 0.593 nan 8.270 nan 0.000 0.471 101 L N 2.699 124.005 121.223 0.138 0.000 2.296 101 L HA 0.462 4.802 4.340 0.000 0.000 0.286 101 L C -0.835 176.158 176.870 0.205 0.000 1.023 101 L CA -0.822 54.123 54.840 0.175 0.000 0.812 101 L CB 1.280 43.440 42.059 0.168 0.000 1.223 101 L HN 0.574 nan 8.230 nan 0.000 0.421 102 F N 5.079 125.078 119.950 0.082 0.000 2.334 102 F HA 0.428 4.955 4.527 0.000 0.000 0.367 102 F C -0.259 175.624 175.800 0.138 0.000 1.115 102 F CA -0.553 57.487 58.000 0.067 0.000 1.116 102 F CB 0.583 39.564 39.000 -0.033 0.000 1.230 102 F HN 0.263 nan 8.300 nan 0.000 0.484 103 L N 6.268 127.455 121.223 -0.059 0.000 2.278 103 L HA 0.488 4.828 4.340 0.000 0.000 0.287 103 L C 0.226 177.146 176.870 0.082 0.000 1.072 103 L CA -0.210 54.682 54.840 0.086 0.000 0.819 103 L CB 0.942 43.061 42.059 0.099 0.000 1.176 103 L HN 0.589 nan 8.230 nan 0.000 0.435 104 T N -0.918 113.806 114.554 0.283 0.000 2.821 104 T HA 0.203 4.553 4.350 0.000 0.000 0.306 104 T C 0.377 175.321 174.700 0.408 0.000 1.313 104 T CA -0.375 61.956 62.100 0.385 0.000 1.012 104 T CB 1.429 70.652 68.868 0.592 0.000 1.298 104 T HN 0.701 nan 8.240 nan 0.000 0.502 105 H N 1.399 120.673 119.070 0.339 0.000 2.363 105 H HA 0.270 4.826 4.556 0.000 0.000 0.301 105 H C 1.626 177.200 175.328 0.411 0.000 1.074 105 H CA 3.167 59.421 56.048 0.344 0.000 1.354 105 H CB -0.042 29.921 29.762 0.334 0.000 1.397 105 H HN 0.920 nan 8.280 nan 0.000 0.516 106 G N -1.308 107.699 108.800 0.345 0.000 2.367 106 G HA2 -0.226 3.734 3.960 0.000 0.000 0.181 106 G HA3 -0.226 3.734 3.960 0.000 0.000 0.181 106 G C 1.039 175.988 174.900 0.082 0.000 1.000 106 G CA 0.308 45.533 45.100 0.209 0.000 0.693 106 G HN 0.657 nan 8.290 nan 0.000 0.480 107 H N 0.519 119.504 119.070 -0.141 0.000 2.547 107 H HA 0.418 4.974 4.556 0.000 0.000 0.272 107 H C 2.157 177.435 175.328 -0.084 0.000 0.971 107 H CA 0.924 56.828 56.048 -0.241 0.000 1.245 107 H CB -0.267 29.308 29.762 -0.310 0.000 1.440 107 H HN 0.417 nan 8.280 nan 0.000 0.540 108 L N -0.796 120.163 121.223 -0.440 0.000 2.296 108 L HA 0.218 4.558 4.340 0.000 0.000 0.193 108 L C 0.174 176.852 176.870 -0.320 0.000 1.123 108 L CA 0.354 54.953 54.840 -0.402 0.000 0.805 108 L CB -0.082 41.774 42.059 -0.338 0.000 1.004 108 L HN -0.039 nan 8.230 nan 0.000 0.478 109 F N -0.237 119.722 119.950 0.014 0.000 2.480 109 F HA 0.677 5.204 4.527 0.000 0.000 0.329 109 F C 0.563 176.310 175.800 -0.089 0.000 1.091 109 F CA -0.777 57.194 58.000 -0.049 0.000 0.972 109 F CB 1.673 40.650 39.000 -0.038 0.000 1.150 109 F HN -0.010 nan 8.300 nan 0.000 0.467 110 G N 2.342 111.149 108.800 0.011 0.000 2.490 110 G HA2 0.314 4.274 3.960 0.000 0.000 0.308 110 G HA3 0.314 4.274 3.960 0.000 0.000 0.308 110 G C -2.684 172.003 174.900 -0.356 0.000 1.286 110 G CA -0.775 44.158 45.100 -0.278 0.000 0.825 110 G HN 0.233 nan 8.290 nan 0.000 0.479 111 P HA -0.000 nan 4.420 nan 0.000 0.217 111 P C 0.923 178.179 177.300 -0.075 0.000 1.148 111 P CA 1.318 64.269 63.100 -0.249 0.000 0.828 111 P CB 0.242 31.861 31.700 -0.136 0.000 0.783 112 E N -1.726 118.433 120.200 -0.068 0.000 2.499 112 E HA 0.149 4.499 4.350 0.000 0.000 0.199 112 E C 0.134 176.721 176.600 -0.021 0.000 1.016 112 E CA -0.086 56.300 56.400 -0.023 0.000 0.933 112 E CB -0.163 29.535 29.700 -0.003 0.000 1.050 112 E HN 0.208 nan 8.360 nan 0.000 0.462 113 N N 1.013 119.696 118.700 -0.029 0.000 3.111 113 N HA 0.085 4.825 4.740 0.000 0.000 0.200 113 N C -1.120 174.422 175.510 0.055 0.000 1.464 113 N CA -0.107 52.953 53.050 0.016 0.000 0.758 113 N CB 0.458 38.953 38.487 0.014 0.000 1.548 113 N HN -0.020 nan 8.380 nan 0.000 0.595 114 L N 2.120 123.317 121.223 -0.043 0.000 2.416 114 L HA 0.430 4.770 4.340 0.000 0.000 0.272 114 L C -1.853 174.823 176.870 -0.323 0.000 1.161 114 L CA -1.276 53.459 54.840 -0.175 0.000 0.845 114 L CB 0.172 42.132 42.059 -0.165 0.000 1.119 114 L HN 0.262 nan 8.230 nan 0.000 0.464 115 P HA 0.216 nan 4.420 nan 0.000 0.276 115 P C -0.931 175.947 177.300 -0.702 0.000 1.261 115 P CA -0.577 61.779 63.100 -1.240 0.000 0.800 115 P CB 0.697 31.136 31.700 -2.101 0.000 1.066 116 A N 1.567 124.042 122.820 -0.574 0.000 2.409 116 A HA 0.525 4.845 4.320 0.000 0.000 0.267 116 A C -0.450 176.933 177.584 -0.335 0.000 1.127 116 A CA 0.130 51.960 52.037 -0.345 0.000 0.795 116 A CB -0.828 18.028 19.000 -0.241 0.000 1.061 116 A HN 0.455 nan 8.150 nan 0.000 0.502 117 L N 2.052 123.130 121.223 -0.242 0.000 2.376 117 L HA 0.438 4.778 4.340 0.000 0.000 0.258 117 L C 0.288 177.094 176.870 -0.107 0.000 1.013 117 L CA -0.694 54.041 54.840 -0.176 0.000 0.822 117 L CB 2.185 44.135 42.059 -0.182 0.000 1.388 117 L HN 0.877 nan 8.230 nan 0.000 0.413 118 N N 0.108 118.769 118.700 -0.066 0.000 2.413 118 N HA 0.139 4.879 4.740 0.000 0.000 0.266 118 N C -0.719 174.766 175.510 -0.042 0.000 1.238 118 N CA -0.595 52.427 53.050 -0.045 0.000 0.972 118 N CB 1.081 39.555 38.487 -0.022 0.000 1.210 118 N HN 0.585 nan 8.380 nan 0.000 0.547 119 Q N 1.032 120.808 119.800 -0.041 0.000 2.300 119 Q HA -0.072 4.268 4.340 0.000 0.000 0.280 119 Q C -0.608 175.376 176.000 -0.027 0.000 1.033 119 Q CA 0.290 56.060 55.803 -0.054 0.000 0.903 119 Q CB 0.234 28.944 28.738 -0.046 0.000 1.195 119 Q HN 0.676 nan 8.270 nan 0.000 0.386 120 N N 1.969 120.627 118.700 -0.070 0.000 2.878 120 N HA -0.162 4.578 4.740 0.000 0.000 0.247 120 N C -1.296 174.334 175.510 0.200 0.000 1.021 120 N CA 1.212 54.290 53.050 0.047 0.000 0.873 120 N CB -0.883 37.691 38.487 0.145 0.000 1.128 120 N HN 0.622 nan 8.380 nan 0.000 0.571 121 D N 0.054 120.519 120.400 0.109 0.000 2.423 121 D HA 0.514 5.154 4.640 0.000 0.000 0.255 121 D C 0.433 176.875 176.300 0.237 0.000 1.174 121 D CA -0.095 53.994 54.000 0.149 0.000 1.008 121 D CB 1.414 42.254 40.800 0.066 0.000 1.101 121 D HN -0.146 nan 8.370 nan 0.000 0.516 122 V N 1.580 121.632 119.914 0.230 0.000 2.531 122 V HA 0.228 4.348 4.120 0.000 0.000 0.301 122 V C -0.410 175.823 176.094 0.232 0.000 1.034 122 V CA -0.929 61.535 62.300 0.273 0.000 0.865 122 V CB 1.754 33.715 31.823 0.230 0.000 0.995 122 V HN 0.288 nan 8.190 nan 0.000 0.424 123 L N 6.855 128.206 121.223 0.212 0.000 2.261 123 L HA 0.561 4.902 4.340 0.000 0.000 0.289 123 L C -0.387 176.671 176.870 0.314 0.000 1.059 123 L CA 0.351 55.293 54.840 0.169 0.000 0.816 123 L CB 1.114 43.109 42.059 -0.108 0.000 1.191 123 L HN 0.466 nan 8.230 nan 0.000 0.431 124 V N 7.481 127.605 119.914 0.350 0.000 2.350 124 V HA 0.463 4.583 4.120 0.000 0.000 0.276 124 V C -0.461 175.848 176.094 0.358 0.000 1.028 124 V CA -0.386 62.104 62.300 0.317 0.000 0.860 124 V CB 0.288 32.260 31.823 0.248 0.000 0.990 124 V HN 0.776 nan 8.190 nan 0.000 0.453 125 Y N 2.840 123.173 120.300 0.055 0.000 2.655 125 Y HA 0.973 5.523 4.550 0.000 0.000 0.336 125 Y C 0.215 176.100 175.900 -0.027 0.000 1.154 125 Y CA -0.611 57.520 58.100 0.051 0.000 1.055 125 Y CB 1.398 39.894 38.460 0.060 0.000 1.295 125 Y HN 0.567 nan 8.280 nan 0.000 0.465 126 G N -0.580 108.198 108.800 -0.036 0.000 3.364 126 G HA2 0.359 4.319 3.960 0.000 0.000 0.191 126 G HA3 0.359 4.319 3.960 0.000 0.000 0.191 126 G C -0.233 174.663 174.900 -0.007 0.000 1.352 126 G CA 0.437 45.456 45.100 -0.136 0.000 0.758 126 G HN 1.270 nan 8.290 nan 0.000 0.730 127 H N -1.219 117.700 119.070 -0.250 0.000 5.117 127 H HA -0.340 4.216 4.556 0.000 0.000 0.074 127 H C 2.016 177.384 175.328 0.067 0.000 0.550 127 H CA 4.124 60.098 56.048 -0.124 0.000 1.091 127 H CB -1.475 28.136 29.762 -0.252 0.000 0.520 127 H HN 0.712 nan 8.280 nan 0.000 0.712 128 T N -3.201 111.353 114.554 -0.000 0.000 3.043 128 T HA -0.004 4.346 4.350 0.000 0.000 0.263 128 T C 0.879 175.555 174.700 -0.039 0.000 1.094 128 T CA 1.190 63.235 62.100 -0.092 0.000 1.127 128 T CB -0.350 68.564 68.868 0.077 0.000 0.905 128 T HN 0.874 nan 8.240 nan 0.000 0.490 129 H N 0.359 119.391 119.070 -0.063 0.000 2.936 129 H HA -0.091 4.465 4.556 0.000 0.000 0.276 129 H C -0.805 174.495 175.328 -0.046 0.000 1.216 129 H CA 0.037 56.061 56.048 -0.040 0.000 1.132 129 H CB -2.110 27.642 29.762 -0.016 0.000 1.303 129 H HN 0.404 nan 8.280 nan 0.000 0.370 130 L N 2.107 123.357 121.223 0.045 0.000 2.376 130 L HA 0.400 4.740 4.340 0.000 0.000 0.275 130 L C -2.119 174.708 176.870 -0.072 0.000 0.987 130 L CA -1.832 53.010 54.840 0.002 0.000 0.828 130 L CB 1.983 44.055 42.059 0.023 0.000 1.249 130 L HN -0.140 nan 8.230 nan 0.000 0.409 131 P HA 0.176 nan 4.420 nan 0.000 0.271 131 P C -0.985 176.244 177.300 -0.118 0.000 1.216 131 P CA -0.116 62.895 63.100 -0.148 0.000 0.776 131 P CB 1.971 33.610 31.700 -0.101 0.000 0.881 132 V N 1.889 121.693 119.914 -0.183 0.000 2.932 132 V HA 0.714 4.834 4.120 0.000 0.000 0.307 132 V C -0.525 175.574 176.094 0.009 0.000 1.147 132 V CA -0.712 61.556 62.300 -0.052 0.000 0.951 132 V CB 2.136 33.973 31.823 0.023 0.000 1.031 132 V HN 0.775 nan 8.190 nan 0.000 0.426 133 A N 4.292 127.188 122.820 0.127 0.000 2.626 133 A HA 0.792 5.112 4.320 0.000 0.000 0.293 133 A C -0.760 176.927 177.584 0.172 0.000 1.111 133 A CA -0.162 52.016 52.037 0.234 0.000 0.874 133 A CB 0.876 20.014 19.000 0.231 0.000 1.451 133 A HN 1.067 nan 8.150 nan 0.000 0.396 134 E N 0.802 121.132 120.200 0.218 0.000 2.417 134 E HA 0.337 4.687 4.350 0.000 0.000 0.280 134 E C -1.142 175.622 176.600 0.274 0.000 1.112 134 E CA -0.948 55.566 56.400 0.192 0.000 0.863 134 E CB 0.665 30.426 29.700 0.102 0.000 1.346 134 E HN 0.413 nan 8.360 nan 0.000 0.443 135 Q N 1.177 121.106 119.800 0.216 0.000 2.303 135 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 135 Q C -1.040 174.893 176.000 -0.111 0.000 0.941 135 Q CA -0.689 55.147 55.803 0.055 0.000 0.931 135 Q CB 1.030 29.767 28.738 -0.002 0.000 1.215 135 Q HN 0.414 nan 8.270 nan 0.000 0.437 136 R N 3.272 123.627 120.500 -0.242 0.000 2.335 136 R HA 0.416 4.756 4.340 0.000 0.000 0.302 136 R C 0.202 176.357 176.300 -0.242 0.000 1.147 136 R CA 0.932 56.844 56.100 -0.314 0.000 1.111 136 R CB 0.548 30.419 30.300 -0.715 0.000 1.122 136 R HN 0.954 nan 8.270 nan 0.000 0.557 137 G N 3.014 111.709 108.800 -0.175 0.000 2.652 137 G HA2 -0.356 3.604 3.960 0.000 0.000 0.278 137 G HA3 -0.356 3.604 3.960 0.000 0.000 0.278 137 G C 0.418 175.214 174.900 -0.174 0.000 1.263 137 G CA 0.336 45.351 45.100 -0.142 0.000 0.966 137 G HN 0.571 nan 8.290 nan 0.000 0.544 138 E N 1.168 121.264 120.200 -0.173 0.000 2.511 138 E HA 0.276 4.626 4.350 0.000 0.000 0.209 138 E C 1.439 177.869 176.600 -0.283 0.000 0.986 138 E CA 0.794 57.074 56.400 -0.200 0.000 0.974 138 E CB 0.281 29.903 29.700 -0.129 0.000 1.030 138 E HN 1.166 nan 8.360 nan 0.000 0.490 139 I N -2.681 117.733 120.570 -0.260 0.000 3.133 139 I HA 0.648 4.818 4.170 0.000 0.000 0.311 139 I C -0.945 174.998 176.117 -0.289 0.000 1.072 139 I CA -1.494 59.663 61.300 -0.237 0.000 1.015 139 I CB 1.290 39.278 38.000 -0.021 0.000 1.233 139 I HN -0.351 nan 8.210 nan 0.000 0.473 140 F N 0.748 120.781 119.950 0.139 0.000 2.443 140 F HA 0.509 5.036 4.527 0.000 0.000 0.335 140 F C 0.166 176.173 175.800 0.344 0.000 1.104 140 F CA -0.197 57.904 58.000 0.169 0.000 1.013 140 F CB 1.046 40.108 39.000 0.102 0.000 1.136 140 F HN 0.364 nan 8.300 nan 0.000 0.470 141 H N 2.798 122.061 119.070 0.321 0.000 2.457 141 H HA 0.422 4.978 4.556 0.000 0.000 0.335 141 H C -1.459 174.077 175.328 0.347 0.000 1.115 141 H CA -0.762 55.481 56.048 0.324 0.000 1.219 141 H CB 2.082 32.018 29.762 0.289 0.000 1.471 141 H HN 0.511 nan 8.280 nan 0.000 0.491 142 F N 3.666 123.738 119.950 0.204 0.000 2.585 142 F HA 0.263 4.790 4.527 -0.000 0.000 0.319 142 F C -1.425 174.231 175.800 -0.239 0.000 1.165 142 F CA -0.796 57.186 58.000 -0.031 0.000 0.949 142 F CB 1.332 40.262 39.000 -0.116 0.000 1.218 142 F HN 0.436 nan 8.300 nan 0.000 0.453 143 N N 7.652 125.746 118.700 -1.009 0.000 2.480 143 N HA 0.403 5.143 4.740 0.000 0.000 0.289 143 N C -2.647 172.268 175.510 -0.991 0.000 1.073 143 N CA -2.120 50.310 53.050 -1.032 0.000 0.885 143 N CB 3.002 40.905 38.487 -0.974 0.000 1.421 143 N HN 0.323 nan 8.380 nan 0.000 0.503 144 P HA 0.161 nan 4.420 nan 0.000 0.253 144 P C 0.658 177.804 177.300 -0.257 0.000 1.281 144 P CA 0.469 63.242 63.100 -0.544 0.000 0.792 144 P CB -0.171 31.354 31.700 -0.292 0.000 1.193 145 G N 0.512 109.158 108.800 -0.258 0.000 2.752 145 G HA2 -0.209 3.751 3.960 0.000 0.000 0.234 145 G HA3 -0.209 3.751 3.960 0.000 0.000 0.234 145 G C -0.550 174.298 174.900 -0.088 0.000 1.367 145 G CA -0.190 44.832 45.100 -0.131 0.000 0.879 145 G HN 0.430 nan 8.290 nan 0.000 0.563 146 S N -1.175 114.472 115.700 -0.089 0.000 2.541 146 S HA 0.503 4.973 4.470 0.000 0.000 0.283 146 S C 1.532 176.101 174.600 -0.052 0.000 1.196 146 S CA 0.321 58.432 58.200 -0.147 0.000 1.062 146 S CB 1.364 64.327 63.200 -0.394 0.000 1.009 146 S HN 2.041 nan 8.310 nan 0.000 0.502 147 V N 2.671 122.576 119.914 -0.016 0.000 3.573 147 V HA 0.203 4.323 4.120 0.000 0.000 0.270 147 V C 1.095 177.203 176.094 0.024 0.000 1.221 147 V CA 1.260 63.578 62.300 0.030 0.000 1.163 147 V CB -0.613 31.236 31.823 0.043 0.000 0.847 147 V HN 0.879 nan 8.190 nan 0.000 0.468 148 S N -0.469 115.235 115.700 0.006 0.000 2.612 148 S HA 0.417 4.887 4.470 0.000 0.000 0.278 148 S C 0.460 175.070 174.600 0.016 0.000 1.082 148 S CA 0.111 58.328 58.200 0.029 0.000 1.185 148 S CB 0.015 63.258 63.200 0.072 0.000 1.077 148 S HN 0.449 nan 8.310 nan 0.000 0.585 149 I N 2.780 123.332 120.570 -0.030 0.000 2.956 149 I HA 0.409 4.579 4.170 0.000 0.000 0.311 149 I C -3.047 173.083 176.117 0.023 0.000 1.436 149 I CA -2.070 59.229 61.300 -0.001 0.000 0.872 149 I CB 1.082 39.096 38.000 0.023 0.000 2.099 149 I HN 0.006 nan 8.210 nan 0.000 0.624 150 P HA 0.150 nan 4.420 nan 0.000 0.268 150 P C -0.492 176.850 177.300 0.070 0.000 1.208 150 P CA 0.177 63.300 63.100 0.040 0.000 0.777 150 P CB 0.774 32.488 31.700 0.024 0.000 0.875 151 K N 0.301 120.748 120.400 0.078 0.000 2.352 151 K HA 0.586 4.906 4.320 0.000 0.000 0.240 151 K C 0.558 177.178 176.600 0.033 0.000 1.017 151 K CA -0.554 55.767 56.287 0.056 0.000 0.851 151 K CB 1.299 33.832 32.500 0.055 0.000 1.261 151 K HN 0.648 nan 8.250 nan 0.000 0.451 152 G N 0.058 108.872 108.800 0.022 0.000 2.179 152 G HA2 -0.239 3.722 3.960 0.000 0.000 0.257 152 G HA3 -0.239 3.722 3.960 0.000 0.000 0.257 152 G C 0.720 175.629 174.900 0.016 0.000 1.010 152 G CA 0.871 45.981 45.100 0.017 0.000 0.736 152 G HN 1.157 nan 8.290 nan 0.000 0.513 153 G N -1.494 107.316 108.800 0.017 0.000 2.155 153 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 153 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 153 G C 0.314 175.223 174.900 0.016 0.000 0.983 153 G CA 0.630 45.739 45.100 0.015 0.000 0.676 153 G HN 0.977 nan 8.290 nan 0.000 0.528 154 N N 0.940 119.650 118.700 0.017 0.000 2.445 154 N HA 0.468 5.209 4.740 0.000 0.000 0.264 154 N C -2.498 173.023 175.510 0.018 0.000 1.227 154 N CA -0.907 52.152 53.050 0.015 0.000 0.963 154 N CB 0.976 39.469 38.487 0.010 0.000 1.188 154 N HN 0.113 nan 8.380 nan 0.000 0.491 155 P HA 0.211 nan 4.420 nan 0.000 0.278 155 P C -0.929 176.390 177.300 0.031 0.000 1.258 155 P CA -0.503 62.614 63.100 0.028 0.000 0.811 155 P CB 0.459 32.179 31.700 0.033 0.000 1.063 156 A N 1.494 124.337 122.820 0.039 0.000 2.498 156 A HA 0.494 4.814 4.320 0.000 0.000 0.239 156 A C 0.384 178.014 177.584 0.076 0.000 1.068 156 A CA 0.521 52.585 52.037 0.045 0.000 0.766 156 A CB -0.710 18.317 19.000 0.047 0.000 1.003 156 A HN 0.607 nan 8.150 nan 0.000 0.497 157 S N 0.385 116.135 115.700 0.083 0.000 2.671 157 S HA 0.858 5.329 4.470 0.000 0.000 0.277 157 S C -0.746 173.985 174.600 0.219 0.000 1.165 157 S CA -0.356 57.925 58.200 0.136 0.000 0.822 157 S CB 1.189 64.408 63.200 0.030 0.000 1.150 157 S HN 1.605 nan 8.310 nan 0.000 0.479 158 Y N -1.541 118.786 120.300 0.045 0.000 2.818 158 Y HA 0.971 5.521 4.550 -0.000 0.000 0.322 158 Y C -0.195 175.792 175.900 0.145 0.000 1.323 158 Y CA -0.945 57.207 58.100 0.088 0.000 1.090 158 Y CB 0.618 39.142 38.460 0.107 0.000 1.328 158 Y HN 1.089 nan 8.280 nan 0.000 0.482 159 G N 0.285 109.233 108.800 0.248 0.000 2.642 159 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 159 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 159 G C -2.096 173.104 174.900 0.501 0.000 1.341 159 G CA -1.096 44.186 45.100 0.304 0.000 0.916 159 G HN 0.740 nan 8.290 nan 0.000 0.474 160 M N 0.591 120.429 119.600 0.396 0.000 2.470 160 M HA 0.589 5.069 4.480 0.000 0.000 0.285 160 M C -1.949 174.497 176.300 0.243 0.000 1.213 160 M CA -0.851 54.670 55.300 0.368 0.000 0.901 160 M CB 2.495 35.205 32.600 0.183 0.000 1.718 160 M HN 0.499 nan 8.290 nan 0.000 0.469 161 L N 3.374 124.776 121.223 0.298 0.000 2.325 161 L HA 0.549 4.889 4.340 0.000 0.000 0.281 161 L C -1.566 175.350 176.870 0.077 0.000 1.004 161 L CA 0.087 55.011 54.840 0.140 0.000 0.823 161 L CB 1.527 43.739 42.059 0.256 0.000 1.236 161 L HN 0.768 nan 8.230 nan 0.000 0.415 162 D N 5.507 125.915 120.400 0.014 0.000 2.483 162 D HA 0.214 4.854 4.640 0.000 0.000 0.281 162 D C 0.237 176.534 176.300 -0.006 0.000 1.174 162 D CA -0.090 53.917 54.000 0.012 0.000 0.938 162 D CB 0.688 41.491 40.800 0.005 0.000 1.002 162 D HN 0.632 nan 8.370 nan 0.000 0.501 163 N N 1.738 120.442 118.700 0.006 0.000 3.540 163 N HA -0.263 4.477 4.740 0.000 0.000 0.224 163 N C 0.522 176.018 175.510 -0.024 0.000 0.162 163 N CA 2.245 55.294 53.050 -0.001 0.000 3.550 163 N CB -0.875 37.610 38.487 -0.003 0.000 1.144 163 N HN 0.520 nan 8.380 nan 0.000 0.272 164 D N 0.663 121.035 120.400 -0.046 0.000 2.513 164 D HA 0.418 5.058 4.640 0.000 0.000 0.222 164 D C -0.251 175.970 176.300 -0.130 0.000 1.210 164 D CA -0.031 53.921 54.000 -0.080 0.000 0.825 164 D CB 0.278 41.041 40.800 -0.062 0.000 1.037 164 D HN 0.265 nan 8.370 nan 0.000 0.506 165 V N 0.723 120.561 119.914 -0.127 0.000 2.709 165 V HA 0.425 4.545 4.120 0.000 0.000 0.308 165 V C -0.615 175.349 176.094 -0.217 0.000 1.062 165 V CA -0.825 61.376 62.300 -0.165 0.000 0.901 165 V CB 2.513 34.272 31.823 -0.107 0.000 1.003 165 V HN 0.092 nan 8.190 nan 0.000 0.425 166 L N 3.384 124.406 121.223 -0.335 0.000 2.305 166 L HA 0.670 5.010 4.340 0.000 0.000 0.284 166 L C -0.156 176.506 176.870 -0.348 0.000 1.013 166 L CA 0.019 54.504 54.840 -0.592 0.000 0.819 166 L CB 1.964 43.340 42.059 -1.138 0.000 1.227 166 L HN 0.646 nan 8.230 nan 0.000 0.417 167 S N 1.987 117.585 115.700 -0.170 0.000 2.521 167 S HA 0.565 5.035 4.470 0.000 0.000 0.295 167 S C -0.500 174.205 174.600 0.175 0.000 1.098 167 S CA -0.611 57.614 58.200 0.042 0.000 0.999 167 S CB 2.363 65.549 63.200 -0.024 0.000 1.034 167 S HN 0.205 nan 8.310 nan 0.000 0.483 168 V N 4.035 124.030 119.914 0.136 0.000 2.383 168 V HA 0.480 4.601 4.120 0.000 0.000 0.275 168 V C -0.417 175.614 176.094 -0.105 0.000 1.036 168 V CA -0.335 61.964 62.300 -0.002 0.000 0.889 168 V CB 0.563 32.359 31.823 -0.044 0.000 0.985 168 V HN 0.734 nan 8.190 nan 0.000 0.459 169 I N 3.726 124.135 120.570 -0.269 0.000 2.465 169 I HA 0.629 4.799 4.170 0.000 0.000 0.291 169 I C 0.556 176.614 176.117 -0.099 0.000 1.014 169 I CA -0.784 60.349 61.300 -0.278 0.000 1.093 169 I CB 1.897 39.545 38.000 -0.587 0.000 1.267 169 I HN 0.634 nan 8.210 nan 0.000 0.431 170 A N 6.015 128.853 122.820 0.029 0.000 2.520 170 A HA 0.207 4.527 4.320 0.000 0.000 0.245 170 A C 1.140 178.860 177.584 0.227 0.000 1.072 170 A CA -0.044 52.055 52.037 0.104 0.000 0.761 170 A CB 0.262 19.304 19.000 0.070 0.000 1.004 170 A HN 0.932 nan 8.150 nan 0.000 0.499 171 L N 1.662 123.023 121.223 0.230 0.000 2.131 171 L HA -0.212 4.128 4.340 0.000 0.000 0.210 171 L C 2.228 179.169 176.870 0.118 0.000 1.092 171 L CA 1.968 56.931 54.840 0.207 0.000 0.759 171 L CB -0.381 41.749 42.059 0.119 0.000 0.903 171 L HN 1.020 nan 8.230 nan 0.000 0.435 172 N N -1.319 117.436 118.700 0.092 0.000 2.178 172 N HA -0.158 4.582 4.740 0.000 0.000 0.189 172 N C 1.402 176.953 175.510 0.068 0.000 1.048 172 N CA 1.060 54.148 53.050 0.063 0.000 0.855 172 N CB -0.766 37.749 38.487 0.046 0.000 1.028 172 N HN -0.014 nan 8.380 nan 0.000 0.441 173 D N -0.126 120.314 120.400 0.068 0.000 2.144 173 D HA -0.132 4.508 4.640 0.000 0.000 0.199 173 D C 0.261 176.606 176.300 0.076 0.000 0.984 173 D CA 0.893 54.929 54.000 0.060 0.000 0.834 173 D CB -0.216 40.614 40.800 0.050 0.000 0.955 173 D HN 0.419 nan 8.370 nan 0.000 0.465 174 Q N -0.849 119.019 119.800 0.114 0.000 2.506 174 Q HA -0.157 4.183 4.340 0.000 0.000 0.268 174 Q C -0.793 175.255 176.000 0.080 0.000 1.002 174 Q CA 0.404 56.294 55.803 0.144 0.000 1.052 174 Q CB -1.506 27.317 28.738 0.141 0.000 1.383 174 Q HN 0.384 nan 8.270 nan 0.000 0.537 175 S N -0.628 115.106 115.700 0.057 0.000 2.616 175 S HA 0.638 5.108 4.470 0.000 0.000 0.277 175 S C 0.395 175.002 174.600 0.012 0.000 1.234 175 S CA -1.051 57.168 58.200 0.031 0.000 1.028 175 S CB 1.397 64.614 63.200 0.029 0.000 0.988 175 S HN 0.241 nan 8.310 nan 0.000 0.522 176 I N 2.789 123.361 120.570 0.003 0.000 2.505 176 I HA 0.119 4.289 4.170 0.000 0.000 0.287 176 I C 1.041 177.156 176.117 -0.003 0.000 1.104 176 I CA -0.091 61.204 61.300 -0.008 0.000 1.387 176 I CB -0.449 37.548 38.000 -0.004 0.000 1.404 176 I HN 0.785 nan 8.210 nan 0.000 0.528 177 I N 4.653 125.217 120.570 -0.010 0.000 2.585 177 I HA 0.124 4.294 4.170 0.000 0.000 0.254 177 I C 0.912 177.031 176.117 0.004 0.000 1.129 177 I CA 0.550 61.848 61.300 -0.004 0.000 1.455 177 I CB 0.267 38.259 38.000 -0.013 0.000 1.111 177 I HN 0.728 nan 8.210 nan 0.000 0.433 178 A N 0.823 123.649 122.820 0.011 0.000 2.599 178 A HA 0.654 4.974 4.320 0.000 0.000 0.294 178 A C -1.451 176.164 177.584 0.052 0.000 1.055 178 A CA -0.568 51.487 52.037 0.030 0.000 0.683 178 A CB 1.262 20.282 19.000 0.032 0.000 1.278 178 A HN 0.186 nan 8.150 nan 0.000 0.412 179 Q N -0.110 119.718 119.800 0.046 0.000 2.522 179 Q HA 0.797 5.137 4.340 0.000 0.000 0.285 179 Q C -1.984 174.018 176.000 0.004 0.000 0.982 179 Q CA -0.970 54.849 55.803 0.027 0.000 0.805 179 Q CB 2.064 30.797 28.738 -0.008 0.000 1.457 179 Q HN 1.744 nan 8.270 nan 0.000 0.394 180 V N 0.020 119.901 119.914 -0.055 0.000 2.932 180 V HA 0.850 4.971 4.120 0.000 0.000 0.307 180 V C -1.565 174.408 176.094 -0.202 0.000 1.147 180 V CA -0.177 62.070 62.300 -0.089 0.000 0.951 180 V CB 2.144 33.938 31.823 -0.048 0.000 1.031 180 V HN 1.076 nan 8.190 nan 0.000 0.426 181 A N 5.967 128.671 122.820 -0.193 0.000 2.290 181 A HA 0.667 4.987 4.320 0.000 0.000 0.310 181 A C 0.437 177.764 177.584 -0.428 0.000 1.202 181 A CA -0.321 51.579 52.037 -0.229 0.000 0.837 181 A CB 0.501 19.431 19.000 -0.117 0.000 1.139 181 A HN 1.472 nan 8.150 nan 0.000 0.509 182 I N 0.012 120.273 120.570 -0.515 0.000 3.884 182 I HA 0.177 4.347 4.170 0.000 0.000 0.330 182 I C -0.192 175.794 176.117 -0.218 0.000 1.451 182 I CA -0.571 60.270 61.300 -0.764 0.000 1.165 182 I CB -0.451 37.123 38.000 -0.710 0.000 1.097 182 I HN 0.416 nan 8.210 nan 0.000 0.404 183 N N 4.172 122.808 118.700 -0.107 0.000 2.468 183 N HA 0.199 4.939 4.740 0.000 0.000 0.265 183 N C -1.703 173.854 175.510 0.078 0.000 1.199 183 N CA -0.727 52.319 53.050 -0.006 0.000 0.928 183 N CB 0.126 38.607 38.487 -0.010 0.000 1.059 183 N HN 0.158 nan 8.380 nan 0.000 0.467 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.165 63.100 0.108 0.000 0.800 184 P CB 0.000 31.738 31.700 0.063 0.000 0.726