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 3e3m_1_C DATA FIRST_RESID 69 DATA SEQUENCE GFVGLLLPSL NNLHFAQTAQ SLTDVLEQGG LQLLLGYTAY SPEREEQLVE DATA SEQUENCE TMLRRRPEAM VLSYDGHTEQ TIRLLQRASI PIVEIWEKPA HPIGHTVGFS DATA SEQUENCE NERAAYDMTN ALLARGFRKI VFLGEKDDDW TRGAARRAGF KRAMREAGLN DATA SEQUENCE PDQEIRLGAP PLSIEDGVAA AELILQEYPD TDCIFCVSDM PAFGLLSRLK DATA SEQUENCE SIGVAVPEQV SVVGFGNFEV SRFASPEIST VRVDPIAIGR ETGSLILRLL DATA SEQUENCE DXXXXXXXXA QHITLPPVLE FRPSLKNE 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 69 G C 0.000 175.011 174.900 0.185 0.000 0.946 69 G CA 0.000 45.167 45.100 0.112 0.000 0.502 70 F N -0.572 119.379 119.950 0.003 0.000 2.629 70 F HA 0.899 5.427 4.527 0.001 0.000 0.316 70 F C -1.088 174.714 175.800 0.004 0.000 1.081 70 F CA -1.409 56.594 58.000 0.005 0.000 0.954 70 F CB 1.954 40.958 39.000 0.006 0.000 1.337 70 F HN 0.424 nan 8.300 nan 0.000 0.474 71 V N 1.453 121.406 119.914 0.065 0.000 2.680 71 V HA 0.753 4.874 4.120 0.001 0.000 0.309 71 V C 0.254 176.463 176.094 0.191 0.000 1.052 71 V CA -0.565 61.718 62.300 -0.028 0.000 0.908 71 V CB 1.637 33.464 31.823 0.006 0.000 1.001 71 V HN 1.154 nan 8.190 nan 0.000 0.431 72 G N 2.925 111.798 108.800 0.122 0.000 2.377 72 G HA2 0.586 4.547 3.960 0.001 0.000 0.299 72 G HA3 0.586 4.547 3.960 0.001 0.000 0.299 72 G C -1.296 173.668 174.900 0.108 0.000 1.150 72 G CA -0.277 44.942 45.100 0.198 0.000 0.847 72 G HN 0.574 nan 8.290 nan 0.000 0.501 73 L N 2.362 123.646 121.223 0.101 0.000 2.406 73 L HA 0.618 4.959 4.340 0.001 0.000 0.272 73 L C -0.943 175.952 176.870 0.041 0.000 0.980 73 L CA -0.672 54.207 54.840 0.065 0.000 0.831 73 L CB 1.670 43.770 42.059 0.069 0.000 1.253 73 L HN 0.405 nan 8.230 nan 0.000 0.406 74 L N 6.211 127.442 121.223 0.014 0.000 2.296 74 L HA 0.604 4.944 4.340 0.001 0.000 0.286 74 L C -0.908 175.903 176.870 -0.098 0.000 1.023 74 L CA -0.505 54.325 54.840 -0.017 0.000 0.812 74 L CB 1.598 43.651 42.059 -0.011 0.000 1.223 74 L HN 0.561 nan 8.230 nan 0.000 0.421 75 L N 4.909 126.063 121.223 -0.115 0.000 2.401 75 L HA 0.464 4.805 4.340 0.001 0.000 0.266 75 L C -1.791 174.975 176.870 -0.173 0.000 0.991 75 L CA -1.388 53.285 54.840 -0.279 0.000 0.818 75 L CB 2.787 44.715 42.059 -0.219 0.000 1.321 75 L HN 0.346 nan 8.230 nan 0.000 0.413 76 P HA -0.004 nan 4.420 nan 0.000 0.240 76 P C 0.207 177.556 177.300 0.082 0.000 1.190 76 P CA 0.429 63.312 63.100 -0.361 0.000 0.781 76 P CB 0.839 31.901 31.700 -1.064 0.000 0.931 77 S N -0.381 115.502 115.700 0.306 0.000 2.540 77 S HA 0.480 4.951 4.470 0.001 0.000 0.275 77 S C -0.061 174.686 174.600 0.244 0.000 1.123 77 S CA -0.671 57.785 58.200 0.426 0.000 0.907 77 S CB 0.834 64.291 63.200 0.427 0.000 1.081 77 S HN -0.117 nan 8.310 nan 0.000 0.476 78 L N 3.482 124.686 121.223 -0.031 0.000 2.818 78 L HA 0.447 4.788 4.340 0.001 0.000 0.243 78 L C 0.474 177.320 176.870 -0.040 0.000 1.185 78 L CA 0.006 54.772 54.840 -0.123 0.000 0.988 78 L CB -0.074 41.745 42.059 -0.401 0.000 1.292 78 L HN 0.551 nan 8.230 nan 0.000 0.519 79 N N 1.321 120.034 118.700 0.021 0.000 2.646 79 N HA 0.108 4.849 4.740 0.001 0.000 0.303 79 N C -1.085 174.408 175.510 -0.028 0.000 1.921 79 N CA -0.074 52.971 53.050 -0.010 0.000 0.872 79 N CB 0.385 38.857 38.487 -0.025 0.000 1.327 79 N HN 0.014 nan 8.380 nan 0.000 0.492 80 N N 1.398 120.099 118.700 0.001 0.000 2.519 80 N HA 0.092 4.833 4.740 0.001 0.000 0.291 80 N C 0.388 175.887 175.510 -0.019 0.000 1.107 80 N CA -0.392 52.609 53.050 -0.082 0.000 0.904 80 N CB 1.246 39.579 38.487 -0.256 0.000 1.500 80 N HN 0.128 nan 8.380 nan 0.000 0.510 81 L N 4.755 126.010 121.223 0.054 0.000 2.043 81 L HA -0.112 4.228 4.340 0.001 0.000 0.212 81 L C 1.724 178.651 176.870 0.094 0.000 1.075 81 L CA 2.102 56.991 54.840 0.081 0.000 0.752 81 L CB -0.634 41.494 42.059 0.115 0.000 0.891 81 L HN 0.687 nan 8.230 nan 0.000 0.432 82 H N -2.116 116.862 119.070 -0.153 0.000 2.321 82 H HA -0.169 4.388 4.556 0.001 0.000 0.300 82 H C 1.963 177.334 175.328 0.072 0.000 1.087 82 H CA 1.399 57.314 56.048 -0.222 0.000 1.319 82 H CB -0.133 29.114 29.762 -0.858 0.000 1.379 82 H HN 0.312 nan 8.280 nan 0.000 0.501 83 F N 0.696 120.733 119.950 0.146 0.000 2.206 83 F HA -0.020 4.508 4.527 0.001 0.000 0.298 83 F C 2.640 178.545 175.800 0.174 0.000 1.090 83 F CA 0.585 58.687 58.000 0.169 0.000 1.323 83 F CB -1.046 38.005 39.000 0.086 0.000 1.028 83 F HN 0.157 nan 8.300 nan 0.000 0.492 84 A N -0.013 122.986 122.820 0.299 0.000 1.865 84 A HA -0.246 4.075 4.320 0.001 0.000 0.217 84 A C 2.202 179.905 177.584 0.199 0.000 1.191 84 A CA 1.846 54.004 52.037 0.202 0.000 0.623 84 A CB -0.923 18.158 19.000 0.135 0.000 0.826 84 A HN 0.433 nan 8.150 nan 0.000 0.444 85 Q N -1.139 118.791 119.800 0.217 0.000 2.119 85 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 85 Q C 2.206 178.344 176.000 0.229 0.000 0.972 85 Q CA 1.661 57.582 55.803 0.198 0.000 0.847 85 Q CB -0.340 28.511 28.738 0.189 0.000 0.903 85 Q HN 0.699 nan 8.270 nan 0.000 0.433 86 T N 1.081 115.839 114.554 0.341 0.000 2.652 86 T HA -0.217 4.133 4.350 0.001 0.000 0.267 86 T C 1.926 176.762 174.700 0.228 0.000 1.039 86 T CA 1.476 63.781 62.100 0.342 0.000 1.153 86 T CB -0.348 68.865 68.868 0.575 0.000 0.863 86 T HN 0.414 nan 8.240 nan 0.000 0.428 87 A N 0.830 123.786 122.820 0.226 0.000 1.933 87 A HA -0.169 4.152 4.320 0.001 0.000 0.218 87 A C 2.257 179.912 177.584 0.118 0.000 1.175 87 A CA 2.010 54.141 52.037 0.156 0.000 0.628 87 A CB -0.757 18.331 19.000 0.147 0.000 0.814 87 A HN 0.555 nan 8.150 nan 0.000 0.444 88 Q N 0.351 120.223 119.800 0.119 0.000 2.020 88 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 88 Q C 2.336 178.382 176.000 0.076 0.000 0.982 88 Q CA 2.641 58.497 55.803 0.089 0.000 0.838 88 Q CB -0.202 28.588 28.738 0.088 0.000 0.899 88 Q HN 0.794 nan 8.270 nan 0.000 0.423 89 S N -0.206 115.544 115.700 0.084 0.000 2.387 89 S HA -0.122 4.349 4.470 0.001 0.000 0.226 89 S C 1.884 176.516 174.600 0.054 0.000 1.026 89 S CA 0.853 59.090 58.200 0.062 0.000 0.972 89 S CB -0.472 62.763 63.200 0.059 0.000 0.814 89 S HN 0.400 nan 8.310 nan 0.000 0.477 90 L N 2.513 123.776 121.223 0.067 0.000 2.012 90 L HA -0.045 4.296 4.340 0.001 0.000 0.210 90 L C 2.445 179.345 176.870 0.051 0.000 1.073 90 L CA 2.212 57.085 54.840 0.056 0.000 0.748 90 L CB -1.605 40.498 42.059 0.073 0.000 0.891 90 L HN 0.317 nan 8.230 nan 0.000 0.431 91 T N -0.365 114.225 114.554 0.059 0.000 2.684 91 T HA -0.189 4.162 4.350 0.001 0.000 0.267 91 T C 1.521 176.245 174.700 0.041 0.000 1.036 91 T CA 1.717 63.849 62.100 0.052 0.000 1.148 91 T CB -0.368 68.533 68.868 0.054 0.000 0.863 91 T HN 0.408 nan 8.240 nan 0.000 0.436 92 D N 0.520 120.943 120.400 0.039 0.000 2.117 92 D HA -0.042 4.598 4.640 0.001 0.000 0.197 92 D C 2.278 178.592 176.300 0.023 0.000 0.987 92 D CA 0.629 54.647 54.000 0.030 0.000 0.829 92 D CB -0.462 40.356 40.800 0.030 0.000 0.961 92 D HN 0.208 nan 8.370 nan 0.000 0.460 93 V N 1.041 120.968 119.914 0.022 0.000 2.307 93 V HA -0.184 3.937 4.120 0.001 0.000 0.245 93 V C 2.640 178.741 176.094 0.011 0.000 1.045 93 V CA 1.070 63.378 62.300 0.013 0.000 1.024 93 V CB -0.421 31.407 31.823 0.008 0.000 0.651 93 V HN 0.184 nan 8.190 nan 0.000 0.449 94 L N -0.434 120.800 121.223 0.018 0.000 2.093 94 L HA -0.168 4.173 4.340 0.001 0.000 0.208 94 L C 2.553 179.435 176.870 0.021 0.000 1.085 94 L CA 1.478 56.328 54.840 0.018 0.000 0.755 94 L CB -0.598 41.477 42.059 0.027 0.000 0.904 94 L HN 0.389 nan 8.230 nan 0.000 0.435 95 E N -0.170 120.044 120.200 0.025 0.000 2.118 95 E HA -0.312 4.039 4.350 0.001 0.000 0.195 95 E C 2.100 178.710 176.600 0.017 0.000 0.992 95 E CA 1.257 57.671 56.400 0.024 0.000 0.804 95 E CB -0.015 29.700 29.700 0.025 0.000 0.741 95 E HN 0.358 nan 8.360 nan 0.000 0.458 96 Q N 0.313 120.121 119.800 0.013 0.000 2.152 96 Q HA -0.132 4.209 4.340 0.001 0.000 0.206 96 Q C 1.702 177.706 176.000 0.006 0.000 0.985 96 Q CA 1.930 57.738 55.803 0.008 0.000 0.863 96 Q CB -0.378 28.363 28.738 0.006 0.000 0.904 96 Q HN 0.229 nan 8.270 nan 0.000 0.422 97 G N -1.646 107.157 108.800 0.005 0.000 3.233 97 G HA2 0.337 4.297 3.960 0.001 0.000 0.227 97 G HA3 0.337 4.297 3.960 0.001 0.000 0.227 97 G C 0.693 175.597 174.900 0.006 0.000 1.175 97 G CA 0.052 45.153 45.100 0.002 0.000 0.781 97 G HN 0.762 nan 8.290 nan 0.000 0.542 98 G N -0.332 108.476 108.800 0.013 0.000 2.160 98 G HA2 -0.257 3.704 3.960 0.001 0.000 0.251 98 G HA3 -0.257 3.704 3.960 0.001 0.000 0.251 98 G C 0.158 175.075 174.900 0.027 0.000 1.008 98 G CA 0.347 45.458 45.100 0.018 0.000 0.724 98 G HN 0.509 nan 8.290 nan 0.000 0.514 99 L N -0.454 120.788 121.223 0.030 0.000 2.334 99 L HA 0.589 4.930 4.340 0.001 0.000 0.276 99 L C 0.596 177.505 176.870 0.065 0.000 1.014 99 L CA -0.918 53.950 54.840 0.047 0.000 0.815 99 L CB 1.723 43.799 42.059 0.028 0.000 1.268 99 L HN 0.189 nan 8.230 nan 0.000 0.428 100 Q N 1.382 121.244 119.800 0.103 0.000 2.241 100 Q HA 0.538 4.878 4.340 0.001 0.000 0.262 100 Q C -1.350 174.737 176.000 0.145 0.000 1.014 100 Q CA -1.076 54.790 55.803 0.105 0.000 0.885 100 Q CB 2.711 31.506 28.738 0.094 0.000 1.311 100 Q HN 0.278 nan 8.270 nan 0.000 0.461 101 L N 1.860 123.150 121.223 0.112 0.000 2.295 101 L HA 0.428 4.769 4.340 0.001 0.000 0.285 101 L C -1.400 175.532 176.870 0.103 0.000 1.035 101 L CA -0.400 54.516 54.840 0.127 0.000 0.806 101 L CB 1.395 43.508 42.059 0.090 0.000 1.214 101 L HN 0.455 nan 8.230 nan 0.000 0.426 102 L N 5.395 126.705 121.223 0.144 0.000 2.333 102 L HA 0.603 4.944 4.340 0.001 0.000 0.280 102 L C -1.238 175.673 176.870 0.069 0.000 1.004 102 L CA -0.137 54.721 54.840 0.030 0.000 0.820 102 L CB 1.362 43.328 42.059 -0.155 0.000 1.247 102 L HN 0.466 nan 8.230 nan 0.000 0.416 103 L N 4.345 125.590 121.223 0.037 0.000 2.325 103 L HA 0.817 5.158 4.340 0.001 0.000 0.278 103 L C 0.392 177.293 176.870 0.051 0.000 1.023 103 L CA -0.705 54.166 54.840 0.052 0.000 0.811 103 L CB 1.733 43.821 42.059 0.048 0.000 1.249 103 L HN 0.755 nan 8.230 nan 0.000 0.431 104 G N 0.664 109.501 108.800 0.062 0.000 2.513 104 G HA2 0.451 4.411 3.960 0.001 0.000 0.317 104 G HA3 0.451 4.411 3.960 0.001 0.000 0.317 104 G C -2.054 172.912 174.900 0.109 0.000 1.277 104 G CA -0.274 44.867 45.100 0.069 0.000 0.955 104 G HN 0.403 nan 8.290 nan 0.000 0.484 105 Y N 2.484 122.772 120.300 -0.020 0.000 2.342 105 Y HA 0.421 4.971 4.550 0.002 0.000 0.338 105 Y C 1.431 177.315 175.900 -0.027 0.000 0.965 105 Y CA -0.709 57.376 58.100 -0.026 0.000 1.159 105 Y CB 1.756 40.212 38.460 -0.006 0.000 1.157 105 Y HN 0.560 nan 8.280 nan 0.000 0.486 106 T N 2.179 116.521 114.554 -0.353 0.000 3.054 106 T HA 0.207 4.557 4.350 0.001 0.000 0.259 106 T C 1.291 175.673 174.700 -0.529 0.000 1.092 106 T CA 0.414 62.294 62.100 -0.368 0.000 1.121 106 T CB -0.444 68.292 68.868 -0.219 0.000 0.912 106 T HN 1.474 nan 8.240 nan 0.000 0.489 107 A N 0.462 122.751 122.820 -0.885 0.000 2.704 107 A HA -0.239 4.081 4.320 0.001 0.000 0.299 107 A C 0.802 178.372 177.584 -0.024 0.000 1.507 107 A CA 1.074 52.825 52.037 -0.478 0.000 0.776 107 A CB -2.937 15.772 19.000 -0.485 0.000 1.027 107 A HN 1.045 nan 8.150 nan 0.000 0.475 108 Y N -2.737 117.486 120.300 -0.129 0.000 4.798 108 Y HA -0.249 4.302 4.550 0.001 0.000 0.237 108 Y C 1.008 176.867 175.900 -0.069 0.000 1.017 108 Y CA 1.599 59.659 58.100 -0.066 0.000 2.010 108 Y CB -1.742 36.703 38.460 -0.026 0.000 1.582 108 Y HN 1.346 nan 8.280 nan 0.000 0.621 109 S N 0.888 116.589 115.700 0.002 0.000 2.411 109 S HA 0.364 4.835 4.470 0.001 0.000 0.294 109 S C -1.192 173.396 174.600 -0.020 0.000 1.115 109 S CA -1.336 56.860 58.200 -0.006 0.000 1.071 109 S CB 1.204 64.381 63.200 -0.039 0.000 0.967 109 S HN -0.008 nan 8.310 nan 0.000 0.488 110 P HA -0.044 nan 4.420 nan 0.000 0.220 110 P C 0.753 178.052 177.300 -0.001 0.000 1.148 110 P CA 0.915 64.016 63.100 0.002 0.000 0.803 110 P CB 0.211 31.917 31.700 0.010 0.000 0.782 111 E N -0.821 119.376 120.200 -0.005 0.000 2.072 111 E HA -0.106 4.244 4.350 0.001 0.000 0.190 111 E C 2.150 178.739 176.600 -0.020 0.000 0.982 111 E CA 0.838 57.233 56.400 -0.009 0.000 0.803 111 E CB -0.569 29.127 29.700 -0.006 0.000 0.755 111 E HN 0.114 nan 8.360 nan 0.000 0.453 112 R N 0.817 121.296 120.500 -0.034 0.000 2.081 112 R HA -0.152 4.188 4.340 0.001 0.000 0.235 112 R C 2.240 178.513 176.300 -0.046 0.000 1.131 112 R CA 1.527 57.597 56.100 -0.050 0.000 0.960 112 R CB -0.045 30.203 30.300 -0.088 0.000 0.856 112 R HN 0.212 nan 8.270 nan 0.000 0.436 113 E N 0.483 120.657 120.200 -0.044 0.000 2.058 113 E HA -0.289 4.062 4.350 0.001 0.000 0.194 113 E C 1.792 178.382 176.600 -0.016 0.000 0.997 113 E CA 1.734 58.118 56.400 -0.027 0.000 0.801 113 E CB -0.043 29.656 29.700 -0.002 0.000 0.746 113 E HN 0.435 nan 8.360 nan 0.000 0.450 114 E N 0.063 120.255 120.200 -0.013 0.000 2.058 114 E HA -0.274 4.077 4.350 0.001 0.000 0.194 114 E C 2.172 178.763 176.600 -0.015 0.000 0.997 114 E CA 1.595 57.985 56.400 -0.016 0.000 0.801 114 E CB 0.005 29.697 29.700 -0.013 0.000 0.746 114 E HN 0.361 nan 8.360 nan 0.000 0.450 115 Q N 0.085 119.877 119.800 -0.014 0.000 2.124 115 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 115 Q C 2.404 178.400 176.000 -0.006 0.000 0.977 115 Q CA 1.336 57.133 55.803 -0.010 0.000 0.850 115 Q CB -0.047 28.684 28.738 -0.012 0.000 0.901 115 Q HN 0.352 nan 8.270 nan 0.000 0.429 116 L N -0.383 120.835 121.223 -0.008 0.000 2.109 116 L HA -0.147 4.194 4.340 0.001 0.000 0.207 116 L C 2.280 179.157 176.870 0.012 0.000 1.086 116 L CA 0.520 55.361 54.840 0.003 0.000 0.760 116 L CB -0.328 41.730 42.059 -0.001 0.000 0.910 116 L HN 0.085 nan 8.230 nan 0.000 0.437 117 V N 0.017 119.931 119.914 -0.000 0.000 2.287 117 V HA -0.329 3.792 4.120 0.001 0.000 0.248 117 V C 2.489 178.585 176.094 0.005 0.000 1.053 117 V CA 2.128 64.426 62.300 -0.003 0.000 1.027 117 V CB -0.382 31.422 31.823 -0.030 0.000 0.646 117 V HN 0.498 nan 8.190 nan 0.000 0.447 118 E N -0.363 119.837 120.200 0.000 0.000 2.077 118 E HA -0.210 4.141 4.350 0.001 0.000 0.193 118 E C 2.242 178.852 176.600 0.017 0.000 0.989 118 E CA 1.808 58.210 56.400 0.004 0.000 0.800 118 E CB -0.123 29.576 29.700 -0.002 0.000 0.746 118 E HN 0.615 nan 8.360 nan 0.000 0.452 119 T N 0.617 115.183 114.554 0.020 0.000 2.708 119 T HA -0.174 4.177 4.350 0.001 0.000 0.266 119 T C 1.843 176.576 174.700 0.055 0.000 1.037 119 T CA 1.490 63.606 62.100 0.027 0.000 1.146 119 T CB -0.163 68.716 68.868 0.018 0.000 0.865 119 T HN 0.187 nan 8.240 nan 0.000 0.435 120 M N 0.324 119.969 119.600 0.074 0.000 2.086 120 M HA 0.010 4.490 4.480 0.001 0.000 0.261 120 M C 2.177 178.567 176.300 0.151 0.000 1.067 120 M CA 1.482 56.873 55.300 0.151 0.000 1.116 120 M CB -0.405 32.296 32.600 0.168 0.000 1.348 120 M HN 0.188 nan 8.290 nan 0.000 0.407 121 L N -0.769 120.498 121.223 0.073 0.000 2.081 121 L HA -0.270 4.070 4.340 0.001 0.000 0.212 121 L C 2.576 179.473 176.870 0.044 0.000 1.080 121 L CA 1.294 56.156 54.840 0.037 0.000 0.754 121 L CB -0.719 41.345 42.059 0.008 0.000 0.893 121 L HN 0.352 nan 8.230 nan 0.000 0.433 122 R N 0.516 121.047 120.500 0.052 0.000 2.127 122 R HA -0.168 4.173 4.340 0.001 0.000 0.238 122 R C 1.995 178.338 176.300 0.072 0.000 1.134 122 R CA 1.345 57.473 56.100 0.047 0.000 0.975 122 R CB 0.013 30.335 30.300 0.037 0.000 0.865 122 R HN 0.222 nan 8.270 nan 0.000 0.447 123 R N 0.190 120.768 120.500 0.129 0.000 2.320 123 R HA 0.137 4.478 4.340 0.001 0.000 0.211 123 R C -0.341 176.090 176.300 0.219 0.000 0.931 123 R CA -0.083 56.137 56.100 0.200 0.000 1.071 123 R CB 0.319 30.774 30.300 0.259 0.000 1.025 123 R HN 0.062 nan 8.270 nan 0.000 0.495 124 R N 0.150 120.702 120.500 0.087 0.000 3.079 124 R HA -0.103 4.238 4.340 0.001 0.000 0.254 124 R C -2.535 173.636 176.300 -0.215 0.000 0.900 124 R CA 0.224 56.307 56.100 -0.028 0.000 0.641 124 R CB -2.029 28.266 30.300 -0.008 0.000 1.307 124 R HN 0.291 nan 8.270 nan 0.000 0.477 125 P HA 0.095 nan 4.420 nan 0.000 0.272 125 P C 0.574 177.586 177.300 -0.480 0.000 1.230 125 P CA -0.170 62.357 63.100 -0.955 0.000 0.788 125 P CB 0.656 31.911 31.700 -0.742 0.000 0.949 126 E N -0.002 119.928 120.200 -0.450 0.000 2.285 126 E HA 0.161 4.512 4.350 0.001 0.000 0.194 126 E C 0.555 177.057 176.600 -0.163 0.000 0.997 126 E CA 0.552 56.815 56.400 -0.229 0.000 0.845 126 E CB 0.217 29.814 29.700 -0.171 0.000 0.782 126 E HN 0.550 nan 8.360 nan 0.000 0.491 127 A N 0.407 123.121 122.820 -0.177 0.000 2.610 127 A HA 0.634 4.954 4.320 0.001 0.000 0.291 127 A C -1.290 176.240 177.584 -0.089 0.000 1.086 127 A CA -0.743 51.234 52.037 -0.100 0.000 0.677 127 A CB 1.540 20.501 19.000 -0.065 0.000 1.278 127 A HN -0.054 nan 8.150 nan 0.000 0.414 128 M N 1.410 120.986 119.600 -0.039 0.000 2.395 128 M HA 0.506 4.987 4.480 0.001 0.000 0.307 128 M C -1.234 175.075 176.300 0.016 0.000 1.091 128 M CA -0.555 54.738 55.300 -0.011 0.000 0.919 128 M CB 1.467 34.059 32.600 -0.014 0.000 1.662 128 M HN 0.421 nan 8.290 nan 0.000 0.440 129 V N 4.845 124.778 119.914 0.032 0.000 2.487 129 V HA 0.595 4.716 4.120 0.001 0.000 0.298 129 V C -0.802 175.326 176.094 0.056 0.000 1.028 129 V CA -0.669 61.660 62.300 0.048 0.000 0.860 129 V CB 2.130 33.983 31.823 0.049 0.000 0.991 129 V HN 0.697 nan 8.190 nan 0.000 0.427 130 L N 3.355 124.628 121.223 0.084 0.000 2.376 130 L HA 0.509 4.849 4.340 0.001 0.000 0.275 130 L C 0.339 177.293 176.870 0.141 0.000 0.987 130 L CA -0.046 54.855 54.840 0.102 0.000 0.828 130 L CB 2.151 44.300 42.059 0.151 0.000 1.249 130 L HN 0.539 nan 8.230 nan 0.000 0.409 131 S N 1.805 117.538 115.700 0.054 0.000 2.488 131 S HA 0.157 4.628 4.470 0.001 0.000 0.278 131 S C -0.573 174.090 174.600 0.106 0.000 1.259 131 S CA -0.092 58.150 58.200 0.070 0.000 1.061 131 S CB -0.136 62.895 63.200 -0.281 0.000 0.910 131 S HN 0.386 nan 8.310 nan 0.000 0.491 132 Y N 3.252 123.608 120.300 0.094 0.000 2.436 132 Y HA 0.198 4.749 4.550 0.001 0.000 0.343 132 Y C 0.388 176.293 175.900 0.008 0.000 1.008 132 Y CA -0.017 58.097 58.100 0.024 0.000 1.241 132 Y CB 0.412 38.894 38.460 0.037 0.000 1.153 132 Y HN 0.629 nan 8.280 nan 0.000 0.521 133 D N 4.981 124.963 120.400 -0.697 0.000 2.785 133 D HA 0.254 4.895 4.640 0.001 0.000 0.324 133 D C -0.211 175.721 176.300 -0.614 0.000 1.523 133 D CA 0.560 54.273 54.000 -0.479 0.000 0.789 133 D CB 0.427 41.167 40.800 -0.099 0.000 1.171 133 D HN 0.925 nan 8.370 nan 0.000 0.447 134 G N 1.370 109.368 108.800 -1.337 0.000 2.719 134 G HA2 -0.131 3.830 3.960 0.001 0.000 0.686 134 G HA3 -0.131 3.830 3.960 0.001 0.000 0.686 134 G C -0.949 173.540 174.900 -0.685 0.000 1.201 134 G CA -0.886 43.739 45.100 -0.793 0.000 0.768 134 G HN 0.251 nan 8.290 nan 0.000 0.629 135 H N -0.098 118.865 119.070 -0.178 0.000 2.797 135 H HA 0.748 5.305 4.556 0.001 0.000 0.372 135 H C 0.946 176.197 175.328 -0.129 0.000 1.168 135 H CA 0.070 56.051 56.048 -0.113 0.000 1.163 135 H CB 1.549 31.285 29.762 -0.045 0.000 1.778 135 H HN 1.005 nan 8.280 nan 0.000 0.551 136 T N -1.153 113.430 114.554 0.049 0.000 2.856 136 T HA 0.026 4.377 4.350 0.001 0.000 0.306 136 T C 1.067 175.758 174.700 -0.014 0.000 1.062 136 T CA -0.409 61.684 62.100 -0.011 0.000 1.083 136 T CB 0.906 69.769 68.868 -0.008 0.000 0.984 136 T HN 0.508 nan 8.240 nan 0.000 0.542 137 E N 0.379 120.554 120.200 -0.042 0.000 2.118 137 E HA -0.157 4.194 4.350 0.001 0.000 0.195 137 E C 2.175 178.754 176.600 -0.034 0.000 0.992 137 E CA 1.263 57.636 56.400 -0.044 0.000 0.804 137 E CB -0.273 29.397 29.700 -0.049 0.000 0.741 137 E HN 0.770 nan 8.360 nan 0.000 0.458 138 Q N 0.252 120.035 119.800 -0.030 0.000 2.119 138 Q HA -0.083 4.257 4.340 0.001 0.000 0.201 138 Q C 1.904 177.880 176.000 -0.040 0.000 0.972 138 Q CA 1.822 57.606 55.803 -0.030 0.000 0.847 138 Q CB -0.435 28.289 28.738 -0.023 0.000 0.903 138 Q HN 0.228 nan 8.270 nan 0.000 0.433 139 T N 0.756 115.285 114.554 -0.042 0.000 2.684 139 T HA -0.127 4.224 4.350 0.001 0.000 0.267 139 T C 1.699 176.328 174.700 -0.117 0.000 1.036 139 T CA 1.576 63.628 62.100 -0.079 0.000 1.148 139 T CB -0.286 68.533 68.868 -0.081 0.000 0.863 139 T HN 0.286 nan 8.240 nan 0.000 0.436 140 I N 0.692 121.207 120.570 -0.091 0.000 2.127 140 I HA -0.240 3.930 4.170 0.001 0.000 0.241 140 I C 2.821 178.898 176.117 -0.067 0.000 1.075 140 I CA 1.510 62.761 61.300 -0.082 0.000 1.334 140 I CB -0.379 37.608 38.000 -0.022 0.000 1.040 140 I HN 0.157 nan 8.210 nan 0.000 0.405 141 R N 0.601 121.070 120.500 -0.052 0.000 2.083 141 R HA -0.167 4.174 4.340 0.001 0.000 0.237 141 R C 2.364 178.636 176.300 -0.046 0.000 1.137 141 R CA 1.411 57.484 56.100 -0.044 0.000 0.951 141 R CB -0.613 29.665 30.300 -0.037 0.000 0.851 141 R HN 0.337 nan 8.270 nan 0.000 0.434 142 L N 0.690 121.883 121.223 -0.049 0.000 2.042 142 L HA -0.218 4.122 4.340 0.001 0.000 0.210 142 L C 2.411 179.250 176.870 -0.052 0.000 1.076 142 L CA 1.304 56.116 54.840 -0.045 0.000 0.749 142 L CB -0.412 41.621 42.059 -0.043 0.000 0.893 142 L HN 0.207 nan 8.230 nan 0.000 0.432 143 L N -1.197 119.983 121.223 -0.071 0.000 2.109 143 L HA -0.181 4.160 4.340 0.001 0.000 0.207 143 L C 2.589 179.424 176.870 -0.059 0.000 1.086 143 L CA 0.963 55.760 54.840 -0.073 0.000 0.760 143 L CB -0.432 41.562 42.059 -0.108 0.000 0.910 143 L HN 0.290 nan 8.230 nan 0.000 0.437 144 Q N 0.012 119.779 119.800 -0.056 0.000 2.170 144 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 144 Q C 1.957 177.933 176.000 -0.041 0.000 0.976 144 Q CA 1.275 57.049 55.803 -0.048 0.000 0.858 144 Q CB 0.064 28.776 28.738 -0.043 0.000 0.907 144 Q HN 0.438 nan 8.270 nan 0.000 0.433 145 R N -0.706 119.771 120.500 -0.038 0.000 2.317 145 R HA 0.192 4.533 4.340 0.001 0.000 0.208 145 R C 1.679 177.960 176.300 -0.030 0.000 0.914 145 R CA 0.423 56.504 56.100 -0.032 0.000 1.060 145 R CB 0.298 30.581 30.300 -0.029 0.000 1.015 145 R HN 0.091 nan 8.270 nan 0.000 0.498 146 A N 0.715 123.514 122.820 -0.034 0.000 2.066 146 A HA -0.037 4.284 4.320 0.001 0.000 0.218 146 A C 1.016 178.581 177.584 -0.032 0.000 1.157 146 A CA 0.706 52.723 52.037 -0.033 0.000 0.670 146 A CB 0.014 18.992 19.000 -0.038 0.000 0.804 146 A HN 0.194 nan 8.150 nan 0.000 0.453 147 S N -1.386 114.297 115.700 -0.030 0.000 3.587 147 S HA -0.181 4.290 4.470 0.001 0.000 0.337 147 S C 0.037 174.621 174.600 -0.027 0.000 1.119 147 S CA 1.133 59.317 58.200 -0.026 0.000 0.976 147 S CB -2.555 60.631 63.200 -0.024 0.000 0.922 147 S HN 1.233 nan 8.310 nan 0.000 0.503 148 I N -3.633 116.921 120.570 -0.027 0.000 3.074 148 I HA 0.759 4.930 4.170 0.001 0.000 0.310 148 I C -2.935 173.182 176.117 0.001 0.000 1.153 148 I CA -3.287 57.997 61.300 -0.027 0.000 0.993 148 I CB 1.474 39.441 38.000 -0.055 0.000 1.237 148 I HN -0.289 nan 8.210 nan 0.000 0.443 149 P HA 0.230 nan 4.420 nan 0.000 0.263 149 P C -0.986 176.362 177.300 0.079 0.000 1.195 149 P CA 0.152 63.312 63.100 0.100 0.000 0.762 149 P CB 0.233 31.956 31.700 0.039 0.000 0.799 150 I N 4.277 124.916 120.570 0.115 0.000 2.362 150 I HA 0.261 4.431 4.170 0.001 0.000 0.289 150 I C -0.163 176.030 176.117 0.126 0.000 0.994 150 I CA -0.739 60.600 61.300 0.065 0.000 1.158 150 I CB 1.548 39.548 38.000 -0.001 0.000 1.315 150 I HN 0.029 nan 8.210 nan 0.000 0.451 151 V N 6.095 126.067 119.914 0.097 0.000 2.444 151 V HA 0.387 4.507 4.120 0.001 0.000 0.294 151 V C 0.031 176.182 176.094 0.096 0.000 1.022 151 V CA -0.795 61.568 62.300 0.104 0.000 0.850 151 V CB 1.870 33.730 31.823 0.061 0.000 0.992 151 V HN 0.640 nan 8.190 nan 0.000 0.426 152 E N 4.730 124.997 120.200 0.111 0.000 2.156 152 E HA 0.655 5.006 4.350 0.001 0.000 0.279 152 E C -0.636 176.029 176.600 0.107 0.000 0.965 152 E CA -0.446 56.044 56.400 0.149 0.000 0.789 152 E CB 2.152 31.955 29.700 0.173 0.000 1.098 152 E HN 0.766 nan 8.360 nan 0.000 0.397 153 I N -1.425 119.230 120.570 0.141 0.000 2.846 153 I HA 0.498 4.669 4.170 0.001 0.000 0.307 153 I C -0.409 175.834 176.117 0.209 0.000 1.053 153 I CA -0.791 60.551 61.300 0.070 0.000 1.050 153 I CB 1.180 39.192 38.000 0.020 0.000 1.239 153 I HN 0.882 nan 8.210 nan 0.000 0.439 154 W N 1.025 122.333 121.300 0.015 0.000 1.619 154 W HA -0.218 4.443 4.660 0.001 0.000 0.250 154 W C 0.280 176.614 176.519 -0.308 0.000 1.014 154 W CA 1.431 58.738 57.345 -0.064 0.000 0.427 154 W CB -0.992 28.586 29.460 0.197 0.000 2.027 154 W HN 0.924 nan 8.180 nan 0.000 1.216 155 E N 0.202 120.358 120.200 -0.073 0.000 2.401 155 E HA 0.410 4.761 4.350 0.001 0.000 0.280 155 E C -1.124 175.371 176.600 -0.176 0.000 1.039 155 E CA -0.927 55.379 56.400 -0.156 0.000 0.814 155 E CB 0.997 30.749 29.700 0.087 0.000 1.275 155 E HN 0.028 nan 8.360 nan 0.000 0.448 156 K N 3.793 124.088 120.400 -0.175 0.000 2.257 156 K HA 0.389 4.709 4.320 0.001 0.000 0.270 156 K C -2.298 174.137 176.600 -0.275 0.000 1.098 156 K CA -1.864 54.314 56.287 -0.182 0.000 0.943 156 K CB 0.966 33.397 32.500 -0.115 0.000 1.316 156 K HN 0.328 nan 8.250 nan 0.000 0.447 157 P HA -0.026 nan 4.420 nan 0.000 0.269 157 P C 0.370 177.461 177.300 -0.349 0.000 1.215 157 P CA -0.010 62.720 63.100 -0.616 0.000 0.780 157 P CB 0.909 32.124 31.700 -0.809 0.000 0.898 158 A N 2.294 124.925 122.820 -0.314 0.000 1.933 158 A HA -0.147 4.174 4.320 0.001 0.000 0.218 158 A C 0.620 177.835 177.584 -0.615 0.000 1.175 158 A CA 1.472 53.241 52.037 -0.447 0.000 0.628 158 A CB -0.824 17.880 19.000 -0.494 0.000 0.814 158 A HN 0.613 nan 8.150 nan 0.000 0.444 159 H N -0.344 118.686 119.070 -0.067 0.000 2.569 159 H HA 0.298 4.855 4.556 0.001 0.000 0.247 159 H C -2.785 172.520 175.328 -0.040 0.000 1.346 159 H CA -2.265 53.756 56.048 -0.045 0.000 1.502 159 H CB -0.133 29.618 29.762 -0.019 0.000 1.512 159 H HN 0.331 nan 8.280 nan 0.000 0.502 160 P HA 0.108 nan 4.420 nan 0.000 0.268 160 P C 1.213 178.551 177.300 0.064 0.000 1.205 160 P CA -0.177 62.943 63.100 0.033 0.000 0.771 160 P CB 1.619 33.370 31.700 0.086 0.000 0.858 161 I N 0.715 121.318 120.570 0.055 0.000 2.286 161 I HA -0.050 4.121 4.170 0.001 0.000 0.245 161 I C 1.753 177.844 176.117 -0.044 0.000 1.104 161 I CA 1.871 63.178 61.300 0.011 0.000 1.397 161 I CB -0.407 37.589 38.000 -0.007 0.000 1.072 161 I HN 0.549 nan 8.210 nan 0.000 0.417 162 G N -1.217 107.540 108.800 -0.073 0.000 3.341 162 G HA2 0.287 4.247 3.960 0.001 0.000 0.186 162 G HA3 0.287 4.247 3.960 0.001 0.000 0.186 162 G C -0.354 174.353 174.900 -0.322 0.000 1.430 162 G CA -0.372 44.571 45.100 -0.262 0.000 0.961 162 G HN 0.034 nan 8.290 nan 0.000 0.767 163 H N 0.485 119.504 119.070 -0.084 0.000 2.505 163 H HA 0.532 5.089 4.556 0.001 0.000 0.355 163 H C -0.176 175.131 175.328 -0.034 0.000 1.179 163 H CA 0.770 56.718 56.048 -0.167 0.000 1.343 163 H CB 1.348 31.027 29.762 -0.137 0.000 1.501 163 H HN 0.571 nan 8.280 nan 0.000 0.569 164 T N -1.698 112.939 114.554 0.138 0.000 2.900 164 T HA 0.539 4.890 4.350 0.001 0.000 0.295 164 T C -0.693 174.054 174.700 0.078 0.000 1.044 164 T CA -0.893 61.297 62.100 0.150 0.000 0.995 164 T CB 1.336 70.332 68.868 0.214 0.000 1.072 164 T HN 0.273 nan 8.240 nan 0.000 0.473 165 V N 2.040 121.959 119.914 0.007 0.000 2.447 165 V HA 0.859 4.979 4.120 0.001 0.000 0.292 165 V C 0.644 176.658 176.094 -0.133 0.000 1.021 165 V CA 0.350 62.617 62.300 -0.054 0.000 0.850 165 V CB 0.684 32.455 31.823 -0.087 0.000 1.005 165 V HN 1.543 nan 8.190 nan 0.000 0.426 166 G N 4.271 113.012 108.800 -0.097 0.000 2.512 166 G HA2 0.549 4.509 3.960 0.001 0.000 0.181 166 G HA3 0.549 4.509 3.960 0.001 0.000 0.181 166 G C -1.442 173.487 174.900 0.049 0.000 1.173 166 G CA 0.198 45.200 45.100 -0.162 0.000 0.988 166 G HN 1.158 nan 8.290 nan 0.000 0.485 167 F N -1.311 118.672 119.950 0.055 0.000 2.741 167 F HA 0.811 5.339 4.527 0.001 0.000 0.311 167 F C -0.224 175.642 175.800 0.111 0.000 1.149 167 F CA -0.769 57.278 58.000 0.078 0.000 0.930 167 F CB 1.524 40.586 39.000 0.105 0.000 1.312 167 F HN 0.702 nan 8.300 nan 0.000 0.450 168 S N 1.445 117.324 115.700 0.299 0.000 2.465 168 S HA 0.179 4.650 4.470 0.001 0.000 0.280 168 S C 0.628 175.463 174.600 0.391 0.000 1.232 168 S CA -0.393 57.935 58.200 0.214 0.000 1.066 168 S CB -0.309 62.978 63.200 0.145 0.000 0.929 168 S HN 0.708 nan 8.310 nan 0.000 0.494 169 N N 3.723 122.590 118.700 0.278 0.000 2.244 169 N HA -0.116 4.625 4.740 0.001 0.000 0.183 169 N C 1.648 177.324 175.510 0.278 0.000 1.016 169 N CA 0.650 53.909 53.050 0.348 0.000 0.866 169 N CB -0.068 38.521 38.487 0.170 0.000 0.980 169 N HN 0.725 nan 8.380 nan 0.000 0.430 170 E N 1.981 122.289 120.200 0.180 0.000 2.051 170 E HA -0.187 4.164 4.350 0.001 0.000 0.192 170 E C 1.957 178.688 176.600 0.218 0.000 0.991 170 E CA 0.989 57.476 56.400 0.145 0.000 0.799 170 E CB -0.052 29.685 29.700 0.061 0.000 0.748 170 E HN 0.247 nan 8.360 nan 0.000 0.449 171 R N -0.074 120.551 120.500 0.208 0.000 2.096 171 R HA -0.100 4.241 4.340 0.001 0.000 0.235 171 R C 2.311 178.824 176.300 0.356 0.000 1.127 171 R CA 1.293 57.536 56.100 0.238 0.000 0.968 171 R CB -0.239 30.164 30.300 0.172 0.000 0.861 171 R HN 0.163 nan 8.270 nan 0.000 0.440 172 A N 0.579 123.638 122.820 0.399 0.000 1.902 172 A HA -0.111 4.210 4.320 0.001 0.000 0.217 172 A C 2.296 180.198 177.584 0.531 0.000 1.181 172 A CA 1.720 54.016 52.037 0.432 0.000 0.623 172 A CB -0.677 18.676 19.000 0.588 0.000 0.818 172 A HN 0.520 nan 8.150 nan 0.000 0.443 173 A N -1.748 121.438 122.820 0.609 0.000 1.929 173 A HA -0.007 4.313 4.320 0.001 0.000 0.216 173 A C 2.094 180.025 177.584 0.579 0.000 1.176 173 A CA 1.452 53.913 52.037 0.708 0.000 0.628 173 A CB -0.755 18.537 19.000 0.488 0.000 0.816 173 A HN 0.723 nan 8.150 nan 0.000 0.444 174 Y N 1.339 121.815 120.300 0.293 0.000 2.128 174 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 174 Y C 1.843 177.845 175.900 0.170 0.000 1.154 174 Y CA 2.218 60.432 58.100 0.191 0.000 1.149 174 Y CB -0.200 38.333 38.460 0.122 0.000 0.976 174 Y HN 0.339 nan 8.280 nan 0.000 0.505 175 D N -0.054 120.481 120.400 0.225 0.000 2.097 175 D HA -0.201 4.440 4.640 0.001 0.000 0.195 175 D C 2.147 178.463 176.300 0.028 0.000 0.989 175 D CA 1.724 55.770 54.000 0.077 0.000 0.827 175 D CB -0.495 40.395 40.800 0.149 0.000 0.966 175 D HN 0.428 nan 8.370 nan 0.000 0.456 176 M N 0.608 120.255 119.600 0.078 0.000 2.117 176 M HA -0.115 4.366 4.480 0.001 0.000 0.262 176 M C 1.904 178.145 176.300 -0.098 0.000 1.065 176 M CA 1.577 56.838 55.300 -0.064 0.000 1.114 176 M CB -0.786 31.674 32.600 -0.233 0.000 1.361 176 M HN -0.141 nan 8.290 nan 0.000 0.408 177 T N 0.996 115.576 114.554 0.045 0.000 2.746 177 T HA -0.112 4.239 4.350 0.001 0.000 0.267 177 T C 1.678 176.361 174.700 -0.028 0.000 1.039 177 T CA 1.651 63.807 62.100 0.093 0.000 1.142 177 T CB -0.514 68.509 68.868 0.259 0.000 0.866 177 T HN 0.419 nan 8.240 nan 0.000 0.444 178 N N 1.439 120.057 118.700 -0.135 0.000 2.166 178 N HA 0.005 4.746 4.740 0.001 0.000 0.186 178 N C 2.090 177.566 175.510 -0.057 0.000 1.019 178 N CA 1.235 54.191 53.050 -0.156 0.000 0.856 178 N CB -0.544 37.770 38.487 -0.290 0.000 0.993 178 N HN 0.446 nan 8.380 nan 0.000 0.426 179 A N 1.044 123.856 122.820 -0.013 0.000 1.933 179 A HA -0.042 4.279 4.320 0.001 0.000 0.218 179 A C 2.351 179.955 177.584 0.032 0.000 1.175 179 A CA 0.861 52.924 52.037 0.044 0.000 0.628 179 A CB -0.607 18.514 19.000 0.202 0.000 0.814 179 A HN 0.210 nan 8.150 nan 0.000 0.444 180 L N -0.778 120.468 121.223 0.038 0.000 2.056 180 L HA -0.139 4.201 4.340 0.001 0.000 0.207 180 L C 2.521 179.513 176.870 0.203 0.000 1.078 180 L CA 0.911 55.814 54.840 0.104 0.000 0.749 180 L CB -0.632 41.410 42.059 -0.028 0.000 0.901 180 L HN 0.336 nan 8.230 nan 0.000 0.433 181 L N 0.025 121.305 121.223 0.095 0.000 2.042 181 L HA -0.227 4.114 4.340 0.001 0.000 0.210 181 L C 2.860 179.746 176.870 0.027 0.000 1.076 181 L CA 1.285 56.162 54.840 0.062 0.000 0.749 181 L CB -0.754 41.307 42.059 0.003 0.000 0.893 181 L HN 0.264 nan 8.230 nan 0.000 0.432 182 A N -0.138 122.684 122.820 0.003 0.000 2.019 182 A HA -0.160 4.161 4.320 0.001 0.000 0.219 182 A C 2.242 179.798 177.584 -0.046 0.000 1.164 182 A CA 1.247 53.267 52.037 -0.027 0.000 0.644 182 A CB -0.411 18.567 19.000 -0.037 0.000 0.805 182 A HN 0.360 nan 8.150 nan 0.000 0.449 183 R N -1.505 118.985 120.500 -0.018 0.000 2.310 183 R HA 0.231 4.572 4.340 0.001 0.000 0.202 183 R C 1.173 177.336 176.300 -0.229 0.000 0.933 183 R CA 0.537 56.593 56.100 -0.074 0.000 1.054 183 R CB 0.009 30.331 30.300 0.037 0.000 0.985 183 R HN 0.650 nan 8.270 nan 0.000 0.489 184 G N 0.339 109.046 108.800 -0.155 0.000 2.157 184 G HA2 -0.271 3.690 3.960 0.001 0.000 0.239 184 G HA3 -0.271 3.690 3.960 0.001 0.000 0.239 184 G C -0.026 174.708 174.900 -0.277 0.000 0.982 184 G CA -0.544 44.423 45.100 -0.222 0.000 0.650 184 G HN 0.190 nan 8.290 nan 0.000 0.527 185 F N 0.200 120.135 119.950 -0.025 0.000 2.538 185 F HA 0.503 5.030 4.527 0.001 0.000 0.371 185 F C 1.712 177.515 175.800 0.005 0.000 1.087 185 F CA 1.057 59.054 58.000 -0.005 0.000 1.250 185 F CB 0.609 39.613 39.000 0.005 0.000 1.110 185 F HN 0.231 nan 8.300 nan 0.000 0.570 186 R N 2.472 123.065 120.500 0.155 0.000 2.307 186 R HA 0.251 4.591 4.340 0.001 0.000 0.200 186 R C 0.442 176.800 176.300 0.098 0.000 0.893 186 R CA 0.437 56.589 56.100 0.086 0.000 1.042 186 R CB -0.148 30.178 30.300 0.043 0.000 1.059 186 R HN 0.615 nan 8.270 nan 0.000 0.530 187 K N 0.916 121.394 120.400 0.131 0.000 2.950 187 K HA 0.414 4.735 4.320 0.001 0.000 0.199 187 K C -1.527 175.137 176.600 0.106 0.000 1.144 187 K CA -0.305 56.042 56.287 0.100 0.000 0.983 187 K CB 0.387 32.943 32.500 0.094 0.000 1.187 187 K HN 0.245 nan 8.250 nan 0.000 0.595 188 I N 2.866 123.518 120.570 0.137 0.000 2.395 188 I HA 0.246 4.417 4.170 0.001 0.000 0.289 188 I C -0.240 175.985 176.117 0.180 0.000 1.023 188 I CA -0.964 60.443 61.300 0.179 0.000 1.350 188 I CB 1.490 39.665 38.000 0.291 0.000 1.409 188 I HN 0.050 nan 8.210 nan 0.000 0.507 189 V N 6.868 126.818 119.914 0.060 0.000 2.495 189 V HA 0.321 4.441 4.120 0.001 0.000 0.298 189 V C -0.457 175.520 176.094 -0.196 0.000 1.031 189 V CA -0.695 61.560 62.300 -0.075 0.000 0.871 189 V CB 1.757 33.515 31.823 -0.109 0.000 0.988 189 V HN 0.418 nan 8.190 nan 0.000 0.432 190 F N 5.400 124.950 119.950 -0.667 0.000 2.394 190 F HA 0.666 5.194 4.527 0.001 0.000 0.340 190 F C -0.375 175.174 175.800 -0.420 0.000 1.105 190 F CA -0.565 56.941 58.000 -0.824 0.000 1.124 190 F CB 1.417 39.488 39.000 -1.548 0.000 1.145 190 F HN 0.410 nan 8.300 nan 0.000 0.505 191 L N 6.605 127.303 121.223 -0.874 0.000 2.294 191 L HA 0.805 5.146 4.340 0.001 0.000 0.283 191 L C -0.432 176.103 176.870 -0.558 0.000 1.015 191 L CA 0.083 54.624 54.840 -0.500 0.000 0.831 191 L CB 0.737 42.575 42.059 -0.369 0.000 1.217 191 L HN 0.676 nan 8.230 nan 0.000 0.420 192 G N 3.507 112.207 108.800 -0.167 0.000 3.086 192 G HA2 0.570 4.530 3.960 0.001 0.000 0.282 192 G HA3 0.570 4.530 3.960 0.001 0.000 0.282 192 G C -1.390 173.487 174.900 -0.037 0.000 1.343 192 G CA -0.627 44.459 45.100 -0.022 0.000 0.895 192 G HN 0.507 nan 8.290 nan 0.000 0.557 193 E N 0.255 120.440 120.200 -0.026 0.000 2.204 193 E HA 0.387 4.738 4.350 0.001 0.000 0.276 193 E C -0.383 176.186 176.600 -0.052 0.000 0.974 193 E CA -0.556 55.808 56.400 -0.061 0.000 0.815 193 E CB 2.094 31.739 29.700 -0.092 0.000 1.119 193 E HN 0.228 nan 8.360 nan 0.000 0.393 194 K N 1.650 122.016 120.400 -0.056 0.000 2.168 194 K HA 0.071 4.391 4.320 0.001 0.000 0.258 194 K C -0.572 175.989 176.600 -0.064 0.000 1.010 194 K CA -0.401 55.855 56.287 -0.052 0.000 0.929 194 K CB 0.419 32.894 32.500 -0.043 0.000 0.998 194 K HN 0.545 nan 8.250 nan 0.000 0.479 195 D N 2.404 122.768 120.400 -0.060 0.000 2.697 195 D HA -0.142 4.499 4.640 0.001 0.000 0.235 195 D C -0.196 176.062 176.300 -0.070 0.000 1.167 195 D CA 1.104 55.069 54.000 -0.058 0.000 0.656 195 D CB -0.813 39.960 40.800 -0.044 0.000 1.025 195 D HN 0.709 nan 8.370 nan 0.000 0.419 196 D N -1.008 119.341 120.400 -0.086 0.000 2.538 196 D HA 0.034 4.675 4.640 0.001 0.000 0.231 196 D C -0.092 176.144 176.300 -0.108 0.000 1.229 196 D CA -0.423 53.525 54.000 -0.086 0.000 0.828 196 D CB 0.210 40.960 40.800 -0.084 0.000 1.035 196 D HN -0.081 nan 8.370 nan 0.000 0.495 197 D N 0.657 120.959 120.400 -0.163 0.000 2.525 197 D HA -0.074 4.567 4.640 0.001 0.000 0.235 197 D C 0.579 176.746 176.300 -0.222 0.000 1.137 197 D CA 0.525 54.289 54.000 -0.394 0.000 0.868 197 D CB 0.104 40.612 40.800 -0.486 0.000 1.180 197 D HN 0.326 nan 8.370 nan 0.000 0.465 198 W N -1.382 119.915 121.300 -0.006 0.000 2.303 198 W HA -0.292 4.369 4.660 0.001 0.000 0.267 198 W C 0.828 177.319 176.519 -0.047 0.000 1.054 198 W CA 0.519 57.856 57.345 -0.014 0.000 0.501 198 W CB -2.594 26.839 29.460 -0.046 0.000 2.076 198 W HN 0.463 nan 8.180 nan 0.000 1.317 199 T N -2.712 111.906 114.554 0.106 0.000 2.912 199 T HA 0.571 4.922 4.350 0.001 0.000 0.280 199 T C 1.040 175.804 174.700 0.105 0.000 0.989 199 T CA -0.250 61.905 62.100 0.092 0.000 0.995 199 T CB 1.742 70.666 68.868 0.094 0.000 1.077 199 T HN 0.132 nan 8.240 nan 0.000 0.531 200 R N 0.306 120.885 120.500 0.132 0.000 2.120 200 R HA 0.016 4.356 4.340 0.001 0.000 0.234 200 R C 2.679 178.997 176.300 0.031 0.000 1.123 200 R CA 1.392 57.561 56.100 0.115 0.000 0.975 200 R CB -0.954 29.433 30.300 0.146 0.000 0.866 200 R HN 0.876 nan 8.270 nan 0.000 0.446 201 G N 0.793 109.602 108.800 0.015 0.000 2.418 201 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 201 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 201 G C 1.549 176.429 174.900 -0.033 0.000 1.158 201 G CA 0.772 45.859 45.100 -0.021 0.000 0.771 201 G HN 0.409 nan 8.290 nan 0.000 0.545 202 A N 1.137 123.934 122.820 -0.039 0.000 1.933 202 A HA 0.247 4.568 4.320 0.001 0.000 0.218 202 A C 2.799 180.339 177.584 -0.074 0.000 1.175 202 A CA 2.243 54.234 52.037 -0.077 0.000 0.628 202 A CB -0.711 18.225 19.000 -0.107 0.000 0.814 202 A HN 0.775 nan 8.150 nan 0.000 0.444 203 A N -0.123 122.683 122.820 -0.024 0.000 1.930 203 A HA -0.140 4.180 4.320 0.001 0.000 0.217 203 A C 2.231 179.799 177.584 -0.028 0.000 1.175 203 A CA 1.455 53.491 52.037 -0.002 0.000 0.627 203 A CB -0.423 18.610 19.000 0.055 0.000 0.815 203 A HN 0.569 nan 8.150 nan 0.000 0.443 204 R N -0.879 119.583 120.500 -0.064 0.000 2.081 204 R HA -0.104 4.237 4.340 0.001 0.000 0.235 204 R C 2.500 178.584 176.300 -0.361 0.000 1.131 204 R CA 1.451 57.489 56.100 -0.103 0.000 0.960 204 R CB -0.361 29.877 30.300 -0.104 0.000 0.856 204 R HN 0.588 nan 8.270 nan 0.000 0.436 205 R N 1.003 121.207 120.500 -0.492 0.000 2.083 205 R HA -0.162 4.179 4.340 0.001 0.000 0.237 205 R C 2.166 178.286 176.300 -0.299 0.000 1.137 205 R CA 1.750 57.429 56.100 -0.701 0.000 0.951 205 R CB -0.295 29.788 30.300 -0.362 0.000 0.851 205 R HN 0.255 nan 8.270 nan 0.000 0.434 206 A N 0.028 122.756 122.820 -0.154 0.000 1.933 206 A HA -0.055 4.266 4.320 0.001 0.000 0.218 206 A C 2.321 179.902 177.584 -0.005 0.000 1.175 206 A CA 1.646 53.644 52.037 -0.064 0.000 0.628 206 A CB -1.037 17.933 19.000 -0.049 0.000 0.814 206 A HN 0.608 nan 8.150 nan 0.000 0.444 207 G N -1.230 107.589 108.800 0.032 0.000 2.402 207 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 207 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 207 G C 1.444 176.487 174.900 0.237 0.000 1.162 207 G CA 1.033 46.237 45.100 0.174 0.000 0.777 207 G HN 0.522 nan 8.290 nan 0.000 0.539 208 F N 1.686 121.621 119.950 -0.026 0.000 2.095 208 F HA -0.035 4.493 4.527 0.001 0.000 0.298 208 F C 2.626 178.430 175.800 0.007 0.000 1.104 208 F CA 2.003 60.001 58.000 -0.003 0.000 1.232 208 F CB -0.100 38.730 39.000 -0.284 0.000 0.987 208 F HN 0.041 nan 8.300 nan 0.000 0.475 209 K N -0.068 120.280 120.400 -0.085 0.000 2.057 209 K HA -0.202 4.118 4.320 0.001 0.000 0.207 209 K C 2.335 178.864 176.600 -0.118 0.000 1.049 209 K CA 1.539 57.731 56.287 -0.157 0.000 0.931 209 K CB -0.321 32.167 32.500 -0.021 0.000 0.714 209 K HN 0.247 nan 8.250 nan 0.000 0.440 210 R N 0.871 121.369 120.500 -0.004 0.000 2.081 210 R HA -0.148 4.193 4.340 0.001 0.000 0.235 210 R C 2.215 178.602 176.300 0.145 0.000 1.131 210 R CA 1.486 57.630 56.100 0.072 0.000 0.960 210 R CB -0.249 30.098 30.300 0.078 0.000 0.856 210 R HN 0.199 nan 8.270 nan 0.000 0.436 211 A N 0.758 123.675 122.820 0.162 0.000 1.908 211 A HA -0.178 4.143 4.320 0.001 0.000 0.218 211 A C 2.158 179.662 177.584 -0.134 0.000 1.181 211 A CA 1.529 53.545 52.037 -0.035 0.000 0.627 211 A CB -0.361 18.524 19.000 -0.191 0.000 0.818 211 A HN 0.291 nan 8.150 nan 0.000 0.445 212 M N -1.116 118.321 119.600 -0.272 0.000 2.156 212 M HA -0.058 4.423 4.480 0.001 0.000 0.264 212 M C 2.248 178.466 176.300 -0.137 0.000 1.067 212 M CA 1.600 56.731 55.300 -0.281 0.000 1.131 212 M CB -1.168 31.134 32.600 -0.498 0.000 1.368 212 M HN 0.572 nan 8.290 nan 0.000 0.416 213 R N 0.836 121.275 120.500 -0.101 0.000 2.083 213 R HA -0.177 4.164 4.340 0.001 0.000 0.237 213 R C 1.866 178.156 176.300 -0.017 0.000 1.137 213 R CA 1.848 57.922 56.100 -0.044 0.000 0.951 213 R CB -0.120 30.165 30.300 -0.026 0.000 0.851 213 R HN 0.447 nan 8.270 nan 0.000 0.434 214 E N -0.515 119.689 120.200 0.007 0.000 2.204 214 E HA -0.154 4.197 4.350 0.001 0.000 0.195 214 E C 1.541 178.143 176.600 0.003 0.000 0.990 214 E CA 0.995 57.412 56.400 0.028 0.000 0.821 214 E CB 0.011 29.765 29.700 0.091 0.000 0.750 214 E HN 0.464 nan 8.360 nan 0.000 0.477 215 A N 0.250 123.056 122.820 -0.023 0.000 2.251 215 A HA 0.255 4.575 4.320 0.001 0.000 0.209 215 A C 1.636 179.208 177.584 -0.021 0.000 1.187 215 A CA 0.693 52.712 52.037 -0.029 0.000 0.823 215 A CB -0.187 18.783 19.000 -0.049 0.000 0.846 215 A HN 0.295 nan 8.150 nan 0.000 0.486 216 G N -1.017 107.771 108.800 -0.019 0.000 2.176 216 G HA2 -0.210 3.751 3.960 0.001 0.000 0.252 216 G HA3 -0.210 3.751 3.960 0.001 0.000 0.252 216 G C -0.007 174.885 174.900 -0.014 0.000 1.024 216 G CA 0.614 45.707 45.100 -0.012 0.000 0.755 216 G HN 0.461 nan 8.290 nan 0.000 0.507 217 L N -0.962 120.243 121.223 -0.030 0.000 2.298 217 L HA 0.567 4.907 4.340 0.001 0.000 0.268 217 L C 0.092 176.941 176.870 -0.034 0.000 1.010 217 L CA -1.465 53.357 54.840 -0.029 0.000 0.812 217 L CB 0.886 42.919 42.059 -0.043 0.000 1.331 217 L HN -0.067 nan 8.230 nan 0.000 0.450 218 N N 1.876 120.568 118.700 -0.015 0.000 2.408 218 N HA 0.180 4.921 4.740 0.001 0.000 0.257 218 N C -1.908 173.594 175.510 -0.012 0.000 1.064 218 N CA -1.470 51.583 53.050 0.005 0.000 0.952 218 N CB 1.185 39.703 38.487 0.051 0.000 1.093 218 N HN 0.325 nan 8.380 nan 0.000 0.490 219 P HA -0.006 nan 4.420 nan 0.000 0.237 219 P C 0.279 177.649 177.300 0.117 0.000 1.178 219 P CA 0.575 63.660 63.100 -0.025 0.000 0.766 219 P CB 0.594 32.272 31.700 -0.036 0.000 0.876 220 D N -0.259 120.208 120.400 0.111 0.000 2.348 220 D HA -0.068 4.573 4.640 0.001 0.000 0.216 220 D C 1.019 177.436 176.300 0.195 0.000 0.970 220 D CA 0.603 54.692 54.000 0.149 0.000 0.889 220 D CB -0.453 40.431 40.800 0.140 0.000 0.912 220 D HN 0.206 nan 8.370 nan 0.000 0.524 221 Q N 1.058 120.948 119.800 0.149 0.000 2.815 221 Q HA 0.089 4.430 4.340 0.001 0.000 0.235 221 Q C -0.605 175.400 176.000 0.009 0.000 1.354 221 Q CA -0.046 55.691 55.803 -0.111 0.000 0.953 221 Q CB -0.191 28.454 28.738 -0.154 0.000 1.613 221 Q HN 0.303 nan 8.270 nan 0.000 0.572 222 E N 1.028 121.289 120.200 0.102 0.000 2.412 222 E HA 0.499 4.850 4.350 0.001 0.000 0.279 222 E C -1.220 175.473 176.600 0.155 0.000 0.984 222 E CA -0.938 55.518 56.400 0.093 0.000 0.788 222 E CB 1.204 30.976 29.700 0.120 0.000 1.277 222 E HN 0.086 nan 8.360 nan 0.000 0.455 223 I N 1.342 121.962 120.570 0.085 0.000 2.545 223 I HA 0.438 4.608 4.170 0.001 0.000 0.292 223 I C -0.539 175.591 176.117 0.022 0.000 1.040 223 I CA -0.667 60.674 61.300 0.068 0.000 1.068 223 I CB 1.774 39.807 38.000 0.054 0.000 1.251 223 I HN 0.617 nan 8.210 nan 0.000 0.424 224 R N 6.552 127.062 120.500 0.018 0.000 2.534 224 R HA 0.869 5.209 4.340 0.001 0.000 0.301 224 R C -0.814 175.474 176.300 -0.020 0.000 0.961 224 R CA -0.659 55.438 56.100 -0.004 0.000 0.871 224 R CB 2.863 33.165 30.300 0.003 0.000 1.170 224 R HN 0.639 nan 8.270 nan 0.000 0.446 225 L N -1.384 119.816 121.223 -0.038 0.000 2.654 225 L HA 0.844 5.185 4.340 0.001 0.000 0.257 225 L C 0.297 177.133 176.870 -0.056 0.000 1.093 225 L CA -0.593 54.221 54.840 -0.042 0.000 0.903 225 L CB 1.246 43.281 42.059 -0.040 0.000 1.520 225 L HN 0.699 nan 8.230 nan 0.000 0.402 226 G N 0.372 109.139 108.800 -0.054 0.000 2.581 226 G HA2 0.208 4.169 3.960 0.001 0.000 0.291 226 G HA3 0.208 4.169 3.960 0.001 0.000 0.291 226 G C -0.154 174.700 174.900 -0.077 0.000 1.277 226 G CA 0.877 45.938 45.100 -0.065 0.000 0.959 226 G HN 2.161 nan 8.290 nan 0.000 0.554 227 A N -0.884 121.874 122.820 -0.103 0.000 2.606 227 A HA 0.836 5.157 4.320 0.001 0.000 0.293 227 A C -3.096 174.364 177.584 -0.207 0.000 1.082 227 A CA -0.498 51.458 52.037 -0.134 0.000 0.685 227 A CB 1.516 20.447 19.000 -0.116 0.000 1.284 227 A HN 0.718 nan 8.150 nan 0.000 0.408 228 P HA 0.265 nan 4.420 nan 0.000 0.264 228 P C -2.507 174.376 177.300 -0.694 0.000 1.193 228 P CA -0.319 62.471 63.100 -0.515 0.000 0.763 228 P CB -0.018 31.284 31.700 -0.663 0.000 0.810 229 P HA 0.213 nan 4.420 nan 0.000 0.290 229 P C -0.596 176.589 177.300 -0.192 0.000 1.276 229 P CA -0.629 62.301 63.100 -0.284 0.000 0.808 229 P CB 0.679 32.304 31.700 -0.126 0.000 0.966 230 L N 2.784 123.905 121.223 -0.169 0.000 2.525 230 L HA 0.101 4.442 4.340 0.001 0.000 0.278 230 L C 0.887 177.676 176.870 -0.135 0.000 1.218 230 L CA 1.166 55.923 54.840 -0.139 0.000 0.878 230 L CB -0.092 41.886 42.059 -0.134 0.000 1.127 230 L HN 0.592 nan 8.230 nan 0.000 0.492 231 S N 3.739 119.375 115.700 -0.106 0.000 2.747 231 S HA 0.495 4.966 4.470 0.001 0.000 0.300 231 S C 1.365 175.927 174.600 -0.063 0.000 1.121 231 S CA -0.770 57.374 58.200 -0.093 0.000 0.995 231 S CB 0.748 63.906 63.200 -0.070 0.000 1.113 231 S HN 0.522 nan 8.310 nan 0.000 0.547 232 I N 0.705 121.253 120.570 -0.036 0.000 2.163 232 I HA -0.188 3.983 4.170 0.001 0.000 0.243 232 I C 2.834 178.962 176.117 0.018 0.000 1.085 232 I CA 1.931 63.251 61.300 0.033 0.000 1.347 232 I CB -0.461 37.600 38.000 0.102 0.000 1.044 232 I HN 0.880 nan 8.210 nan 0.000 0.408 233 E N 1.062 121.262 120.200 -0.000 0.000 2.118 233 E HA -0.265 4.085 4.350 0.001 0.000 0.195 233 E C 1.661 178.246 176.600 -0.024 0.000 0.992 233 E CA 1.539 57.934 56.400 -0.009 0.000 0.804 233 E CB 0.075 29.768 29.700 -0.012 0.000 0.741 233 E HN 0.428 nan 8.360 nan 0.000 0.458 234 D N -0.399 119.979 120.400 -0.037 0.000 2.117 234 D HA -0.131 4.510 4.640 0.001 0.000 0.197 234 D C 1.849 178.119 176.300 -0.050 0.000 0.987 234 D CA 1.292 55.263 54.000 -0.048 0.000 0.829 234 D CB -0.620 40.142 40.800 -0.064 0.000 0.961 234 D HN 0.369 nan 8.370 nan 0.000 0.460 235 G N 0.906 109.677 108.800 -0.048 0.000 2.440 235 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 235 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 235 G C 1.901 176.772 174.900 -0.049 0.000 1.154 235 G CA 0.808 45.877 45.100 -0.052 0.000 0.767 235 G HN 0.232 nan 8.290 nan 0.000 0.552 236 V N 1.601 121.491 119.914 -0.040 0.000 2.287 236 V HA -0.177 3.943 4.120 0.001 0.000 0.248 236 V C 3.330 179.402 176.094 -0.037 0.000 1.053 236 V CA 2.127 64.402 62.300 -0.042 0.000 1.027 236 V CB -0.935 30.869 31.823 -0.031 0.000 0.646 236 V HN 0.476 nan 8.190 nan 0.000 0.447 237 A N -0.253 122.547 122.820 -0.033 0.000 2.019 237 A HA -0.032 4.289 4.320 0.001 0.000 0.219 237 A C 2.339 179.904 177.584 -0.031 0.000 1.164 237 A CA 1.822 53.841 52.037 -0.030 0.000 0.644 237 A CB -0.595 18.387 19.000 -0.029 0.000 0.805 237 A HN 0.585 nan 8.150 nan 0.000 0.449 238 A N -0.282 122.515 122.820 -0.038 0.000 2.014 238 A HA 0.293 4.614 4.320 0.001 0.000 0.218 238 A C 2.395 179.962 177.584 -0.028 0.000 1.163 238 A CA 1.541 53.555 52.037 -0.037 0.000 0.652 238 A CB -0.770 18.197 19.000 -0.055 0.000 0.808 238 A HN 0.920 nan 8.150 nan 0.000 0.449 239 A N 0.337 123.138 122.820 -0.031 0.000 1.865 239 A HA -0.204 4.116 4.320 0.001 0.000 0.217 239 A C 1.886 179.462 177.584 -0.013 0.000 1.191 239 A CA 2.045 54.067 52.037 -0.025 0.000 0.623 239 A CB -0.559 18.420 19.000 -0.034 0.000 0.826 239 A HN 0.497 nan 8.150 nan 0.000 0.444 240 E N -0.015 120.175 120.200 -0.015 0.000 2.077 240 E HA -0.091 4.260 4.350 0.001 0.000 0.193 240 E C 1.948 178.543 176.600 -0.009 0.000 0.989 240 E CA 1.063 57.456 56.400 -0.012 0.000 0.800 240 E CB -0.316 29.374 29.700 -0.016 0.000 0.746 240 E HN 0.635 nan 8.360 nan 0.000 0.452 241 L N 0.115 121.332 121.223 -0.010 0.000 2.056 241 L HA -0.132 4.208 4.340 0.001 0.000 0.207 241 L C 2.268 179.144 176.870 0.009 0.000 1.078 241 L CA 0.902 55.737 54.840 -0.008 0.000 0.749 241 L CB -0.365 41.689 42.059 -0.009 0.000 0.901 241 L HN 0.159 nan 8.230 nan 0.000 0.433 242 I N -0.286 120.303 120.570 0.031 0.000 2.179 242 I HA -0.306 3.865 4.170 0.001 0.000 0.242 242 I C 2.363 178.537 176.117 0.094 0.000 1.088 242 I CA 1.375 62.729 61.300 0.091 0.000 1.357 242 I CB -0.228 37.815 38.000 0.071 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 L N 0.157 121.409 121.223 0.049 0.000 2.201 243 L HA -0.208 4.133 4.340 0.001 0.000 0.212 243 L C 2.650 179.528 176.870 0.013 0.000 1.105 243 L CA 1.074 55.939 54.840 0.042 0.000 0.775 243 L CB -0.521 41.553 42.059 0.025 0.000 0.913 243 L HN 0.384 nan 8.230 nan 0.000 0.440 244 Q N 0.359 120.152 119.800 -0.012 0.000 2.079 244 Q HA -0.268 4.073 4.340 0.001 0.000 0.200 244 Q C 2.054 177.994 176.000 -0.100 0.000 0.974 244 Q CA 1.790 57.567 55.803 -0.043 0.000 0.840 244 Q CB 0.136 28.848 28.738 -0.043 0.000 0.898 244 Q HN 0.322 nan 8.270 nan 0.000 0.430 245 E N -0.800 119.309 120.200 -0.152 0.000 2.158 245 E HA -0.062 4.289 4.350 0.001 0.000 0.191 245 E C -0.528 175.638 176.600 -0.723 0.000 0.982 245 E CA 0.808 56.954 56.400 -0.424 0.000 0.823 245 E CB 0.345 29.779 29.700 -0.443 0.000 0.766 245 E HN 0.403 nan 8.360 nan 0.000 0.468 246 Y N -1.238 119.077 120.300 0.025 0.000 2.544 246 Y HA 0.300 4.851 4.550 0.001 0.000 0.347 246 Y C -2.083 173.835 175.900 0.031 0.000 1.089 246 Y CA -2.320 55.802 58.100 0.035 0.000 1.230 246 Y CB 1.517 40.007 38.460 0.050 0.000 1.101 246 Y HN 0.027 nan 8.280 nan 0.000 0.641 247 P HA -0.141 nan 4.420 nan 0.000 0.217 247 P C 0.553 177.904 177.300 0.086 0.000 1.148 247 P CA 1.662 64.804 63.100 0.070 0.000 0.828 247 P CB 0.431 32.154 31.700 0.038 0.000 0.783 248 D N -2.035 118.431 120.400 0.111 0.000 2.342 248 D HA 0.038 4.679 4.640 0.001 0.000 0.221 248 D C 0.089 176.454 176.300 0.108 0.000 1.101 248 D CA 0.347 54.405 54.000 0.096 0.000 0.837 248 D CB -0.503 40.349 40.800 0.087 0.000 0.938 248 D HN 0.104 nan 8.370 nan 0.000 0.508 249 T N 2.005 116.635 114.554 0.127 0.000 2.905 249 T HA -0.016 4.335 4.350 0.001 0.000 0.299 249 T C 1.042 175.804 174.700 0.103 0.000 1.024 249 T CA 0.276 62.443 62.100 0.113 0.000 1.151 249 T CB 0.871 69.804 68.868 0.107 0.000 0.987 249 T HN 0.224 nan 8.240 nan 0.000 0.535 250 D N -0.102 120.374 120.400 0.127 0.000 2.469 250 D HA 0.151 4.791 4.640 0.001 0.000 0.213 250 D C 0.212 176.610 176.300 0.163 0.000 1.135 250 D CA -0.245 53.859 54.000 0.174 0.000 0.834 250 D CB -0.074 40.867 40.800 0.234 0.000 1.009 250 D HN 0.405 nan 8.370 nan 0.000 0.507 251 C N 0.762 120.098 119.300 0.061 0.000 3.046 251 C HA 0.610 5.071 4.460 0.001 0.000 0.388 251 C C -1.673 173.295 174.990 -0.036 0.000 1.041 251 C CA -0.839 58.123 59.018 -0.093 0.000 1.241 251 C CB 0.126 27.665 27.740 -0.335 0.000 1.638 251 C HN 0.248 nan 8.230 nan 0.000 0.539 252 I N 5.895 126.437 120.570 -0.046 0.000 2.389 252 I HA 0.400 4.571 4.170 0.001 0.000 0.288 252 I C -0.717 175.407 176.117 0.012 0.000 0.999 252 I CA -0.354 60.927 61.300 -0.032 0.000 1.129 252 I CB 1.328 39.297 38.000 -0.053 0.000 1.288 252 I HN 0.501 nan 8.210 nan 0.000 0.444 253 F N 7.232 127.057 119.950 -0.208 0.000 2.385 253 F HA 0.493 5.020 4.527 0.001 0.000 0.360 253 F C -0.211 175.258 175.800 -0.552 0.000 1.122 253 F CA -1.459 56.410 58.000 -0.218 0.000 1.090 253 F CB 0.513 39.505 39.000 -0.014 0.000 1.150 253 F HN 0.377 nan 8.300 nan 0.000 0.472 254 C N 5.788 124.914 119.300 -0.290 0.000 2.365 254 C HA 0.301 4.762 4.460 0.001 0.000 0.349 254 C C 1.888 176.501 174.990 -0.629 0.000 1.191 254 C CA -0.814 57.864 59.018 -0.568 0.000 2.114 254 C CB 1.276 28.883 27.740 -0.221 0.000 2.367 254 C HN 0.817 nan 8.230 nan 0.000 0.530 255 V N 2.365 121.880 119.914 -0.665 0.000 2.720 255 V HA -0.018 4.103 4.120 0.001 0.000 0.256 255 V C 0.944 176.981 176.094 -0.094 0.000 1.082 255 V CA 2.480 64.584 62.300 -0.327 0.000 1.101 255 V CB -0.333 31.389 31.823 -0.170 0.000 0.693 255 V HN 1.059 nan 8.190 nan 0.000 0.479 256 S N -2.664 113.018 115.700 -0.031 0.000 2.643 256 S HA 0.315 4.785 4.470 0.001 0.000 0.270 256 S C 0.044 174.715 174.600 0.117 0.000 1.166 256 S CA -0.118 58.171 58.200 0.148 0.000 0.815 256 S CB 1.126 64.370 63.200 0.073 0.000 1.139 256 S HN 0.103 nan 8.310 nan 0.000 0.472 257 D N 0.766 121.297 120.400 0.219 0.000 2.263 257 D HA -0.038 4.603 4.640 0.001 0.000 0.208 257 D C 1.831 178.162 176.300 0.053 0.000 0.971 257 D CA 1.254 55.357 54.000 0.172 0.000 0.867 257 D CB -0.232 40.741 40.800 0.289 0.000 0.929 257 D HN 0.402 nan 8.370 nan 0.000 0.492 258 M N 0.564 120.102 119.600 -0.103 0.000 2.059 258 M HA -0.072 4.409 4.480 0.001 0.000 0.259 258 M C -0.745 175.550 176.300 -0.009 0.000 1.072 258 M CA 1.399 56.629 55.300 -0.117 0.000 1.117 258 M CB -2.546 29.896 32.600 -0.264 0.000 1.320 258 M HN 0.001 nan 8.290 nan 0.000 0.408 259 P HA -0.056 nan 4.420 nan 0.000 0.218 259 P C 1.297 178.588 177.300 -0.016 0.000 1.149 259 P CA 2.018 65.092 63.100 -0.044 0.000 0.817 259 P CB -0.237 31.404 31.700 -0.098 0.000 0.785 260 A N -0.131 122.692 122.820 0.006 0.000 1.908 260 A HA -0.213 4.108 4.320 0.001 0.000 0.218 260 A C 2.165 179.786 177.584 0.061 0.000 1.181 260 A CA 1.572 53.626 52.037 0.028 0.000 0.627 260 A CB -1.894 17.146 19.000 0.066 0.000 0.818 260 A HN 0.155 nan 8.150 nan 0.000 0.445 261 F N 1.026 120.961 119.950 -0.025 0.000 2.102 261 F HA -0.018 4.509 4.527 0.001 0.000 0.298 261 F C 2.349 178.136 175.800 -0.022 0.000 1.105 261 F CA 1.595 59.586 58.000 -0.015 0.000 1.239 261 F CB -0.741 38.252 39.000 -0.011 0.000 0.991 261 F HN 0.207 nan 8.300 nan 0.000 0.474 262 G N 0.647 109.480 108.800 0.056 0.000 2.446 262 G HA2 -0.311 3.650 3.960 0.001 0.000 0.217 262 G HA3 -0.311 3.650 3.960 0.001 0.000 0.217 262 G C 1.614 176.443 174.900 -0.118 0.000 1.168 262 G CA 1.035 46.108 45.100 -0.046 0.000 0.771 262 G HN 0.452 nan 8.290 nan 0.000 0.551 263 L N 0.193 121.365 121.223 -0.086 0.000 2.012 263 L HA -0.020 4.321 4.340 0.001 0.000 0.210 263 L C 2.545 179.346 176.870 -0.115 0.000 1.073 263 L CA 1.885 56.674 54.840 -0.086 0.000 0.748 263 L CB -0.634 41.384 42.059 -0.068 0.000 0.891 263 L HN 0.198 nan 8.230 nan 0.000 0.431 264 L N -0.867 120.264 121.223 -0.152 0.000 2.012 264 L HA -0.198 4.143 4.340 0.001 0.000 0.210 264 L C 2.722 179.456 176.870 -0.226 0.000 1.073 264 L CA 2.180 56.914 54.840 -0.176 0.000 0.748 264 L CB -1.158 40.783 42.059 -0.195 0.000 0.891 264 L HN 0.513 nan 8.230 nan 0.000 0.431 265 S N -0.892 114.597 115.700 -0.352 0.000 2.365 265 S HA -0.289 4.182 4.470 0.001 0.000 0.225 265 S C 2.288 176.790 174.600 -0.164 0.000 1.039 265 S CA 1.710 59.722 58.200 -0.313 0.000 1.033 265 S CB -0.351 62.623 63.200 -0.377 0.000 0.887 265 S HN 0.539 nan 8.310 nan 0.000 0.447 266 R N 0.769 121.192 120.500 -0.130 0.000 2.075 266 R HA 0.236 4.576 4.340 0.001 0.000 0.226 266 R C 2.276 178.537 176.300 -0.064 0.000 1.114 266 R CA 1.309 57.361 56.100 -0.080 0.000 0.972 266 R CB -0.871 29.391 30.300 -0.064 0.000 0.869 266 R HN 0.496 nan 8.270 nan 0.000 0.437 267 L N 0.416 121.598 121.223 -0.068 0.000 2.042 267 L HA -0.209 4.132 4.340 0.001 0.000 0.210 267 L C 2.309 179.151 176.870 -0.046 0.000 1.076 267 L CA 1.837 56.648 54.840 -0.049 0.000 0.749 267 L CB -0.439 41.593 42.059 -0.045 0.000 0.893 267 L HN 0.190 nan 8.230 nan 0.000 0.432 268 K N -0.673 119.690 120.400 -0.062 0.000 2.063 268 K HA -0.177 4.144 4.320 0.001 0.000 0.208 268 K C 2.414 178.989 176.600 -0.041 0.000 1.048 268 K CA 1.622 57.878 56.287 -0.051 0.000 0.928 268 K CB -0.251 32.209 32.500 -0.067 0.000 0.713 268 K HN 0.086 nan 8.250 nan 0.000 0.442 269 S N 1.189 116.861 115.700 -0.048 0.000 2.402 269 S HA -0.079 4.392 4.470 0.001 0.000 0.229 269 S C 1.762 176.346 174.600 -0.026 0.000 1.021 269 S CA 1.102 59.281 58.200 -0.036 0.000 0.974 269 S CB -0.194 62.982 63.200 -0.040 0.000 0.800 269 S HN 0.411 nan 8.310 nan 0.000 0.484 270 I N -2.518 118.036 120.570 -0.026 0.000 3.793 270 I HA 0.457 4.628 4.170 0.001 0.000 0.315 270 I C 1.185 177.294 176.117 -0.014 0.000 1.275 270 I CA 0.488 61.777 61.300 -0.019 0.000 1.214 270 I CB -0.214 37.775 38.000 -0.018 0.000 1.018 270 I HN 0.329 nan 8.210 nan 0.000 0.439 271 G N 1.474 110.264 108.800 -0.015 0.000 2.132 271 G HA2 -0.199 3.762 3.960 0.001 0.000 0.234 271 G HA3 -0.199 3.762 3.960 0.001 0.000 0.234 271 G C 0.047 174.943 174.900 -0.006 0.000 0.989 271 G CA 0.047 45.141 45.100 -0.010 0.000 0.676 271 G HN 0.287 nan 8.290 nan 0.000 0.522 272 V N 1.293 121.202 119.914 -0.008 0.000 2.432 272 V HA 0.643 4.764 4.120 0.001 0.000 0.271 272 V C 1.037 177.130 176.094 -0.003 0.000 1.046 272 V CA -0.090 62.209 62.300 -0.002 0.000 0.945 272 V CB 1.206 33.028 31.823 -0.002 0.000 0.992 272 V HN 1.089 nan 8.190 nan 0.000 0.471 273 A N 5.771 128.594 122.820 0.005 0.000 2.409 273 A HA 0.574 4.895 4.320 0.001 0.000 0.267 273 A C -0.294 177.297 177.584 0.012 0.000 1.127 273 A CA -0.171 51.870 52.037 0.007 0.000 0.795 273 A CB 0.293 19.301 19.000 0.012 0.000 1.061 273 A HN 0.678 nan 8.150 nan 0.000 0.502 274 V N 5.844 125.762 119.914 0.007 0.000 2.409 274 V HA 0.396 4.516 4.120 0.001 0.000 0.291 274 V C -1.598 174.507 176.094 0.019 0.000 1.020 274 V CA -0.820 61.487 62.300 0.011 0.000 0.848 274 V CB 1.953 33.773 31.823 -0.006 0.000 0.990 274 V HN 0.899 nan 8.190 nan 0.000 0.430 275 P HA 0.181 nan 4.420 nan 0.000 0.267 275 P C 0.667 178.011 177.300 0.074 0.000 1.289 275 P CA 0.039 63.173 63.100 0.056 0.000 0.866 275 P CB 0.789 32.535 31.700 0.077 0.000 1.309 276 E N 0.340 120.570 120.200 0.050 0.000 2.118 276 E HA -0.192 4.159 4.350 0.001 0.000 0.195 276 E C 2.173 178.803 176.600 0.051 0.000 0.992 276 E CA 1.371 57.798 56.400 0.046 0.000 0.804 276 E CB -0.262 29.454 29.700 0.027 0.000 0.741 276 E HN 0.370 nan 8.360 nan 0.000 0.458 277 Q N -0.275 119.553 119.800 0.047 0.000 2.178 277 Q HA 0.092 4.433 4.340 0.001 0.000 0.195 277 Q C -0.368 175.675 176.000 0.071 0.000 0.960 277 Q CA 0.609 56.443 55.803 0.051 0.000 0.843 277 Q CB 0.836 29.596 28.738 0.035 0.000 0.927 277 Q HN 0.062 nan 8.270 nan 0.000 0.487 278 V N 1.464 121.414 119.914 0.059 0.000 2.525 278 V HA 0.326 4.447 4.120 0.001 0.000 0.299 278 V C -0.667 175.448 176.094 0.035 0.000 1.034 278 V CA -0.668 61.664 62.300 0.054 0.000 0.863 278 V CB 1.741 33.582 31.823 0.030 0.000 0.999 278 V HN 0.149 nan 8.190 nan 0.000 0.423 279 S N 3.153 118.867 115.700 0.022 0.000 2.601 279 S HA 0.675 5.146 4.470 0.001 0.000 0.271 279 S C -0.255 174.297 174.600 -0.079 0.000 1.305 279 S CA -0.482 57.689 58.200 -0.048 0.000 1.022 279 S CB 1.701 64.790 63.200 -0.185 0.000 0.940 279 S HN 0.501 nan 8.310 nan 0.000 0.525 280 V N 2.675 122.552 119.914 -0.063 0.000 2.588 280 V HA 0.563 4.684 4.120 0.001 0.000 0.304 280 V C -0.737 175.340 176.094 -0.028 0.000 1.042 280 V CA -0.564 61.712 62.300 -0.040 0.000 0.877 280 V CB 1.799 33.609 31.823 -0.022 0.000 0.996 280 V HN 0.657 nan 8.190 nan 0.000 0.425 281 V N 3.365 123.283 119.914 0.005 0.000 2.709 281 V HA 0.896 5.017 4.120 0.001 0.000 0.308 281 V C 0.523 176.734 176.094 0.195 0.000 1.062 281 V CA 0.043 62.370 62.300 0.044 0.000 0.901 281 V CB 1.780 33.556 31.823 -0.079 0.000 1.003 281 V HN 0.962 nan 8.190 nan 0.000 0.425 282 G N 1.893 110.812 108.800 0.199 0.000 3.122 282 G HA2 0.796 4.757 3.960 0.001 0.000 0.180 282 G HA3 0.796 4.757 3.960 0.001 0.000 0.180 282 G C -1.653 173.513 174.900 0.443 0.000 1.279 282 G CA -0.567 44.700 45.100 0.278 0.000 0.987 282 G HN 0.540 nan 8.290 nan 0.000 0.589 283 F N -1.448 118.644 119.950 0.238 0.000 2.604 283 F HA 0.504 5.032 4.527 0.001 0.000 0.316 283 F C 0.566 176.534 175.800 0.280 0.000 1.136 283 F CA 0.651 58.810 58.000 0.265 0.000 0.989 283 F CB 1.995 41.171 39.000 0.294 0.000 1.258 283 F HN 1.202 nan 8.300 nan 0.000 0.451 284 G N 3.715 112.653 108.800 0.229 0.000 2.253 284 G HA2 -0.268 3.693 3.960 0.001 0.000 0.209 284 G HA3 -0.268 3.693 3.960 0.001 0.000 0.209 284 G C 0.226 175.042 174.900 -0.140 0.000 0.997 284 G CA -0.012 45.193 45.100 0.175 0.000 0.640 284 G HN 1.505 nan 8.290 nan 0.000 0.496 285 N N -0.674 117.990 118.700 -0.061 0.000 2.725 285 N HA -0.172 4.569 4.740 0.001 0.000 0.251 285 N C 0.098 175.536 175.510 -0.120 0.000 1.031 285 N CA 1.057 54.056 53.050 -0.085 0.000 0.720 285 N CB -1.770 36.643 38.487 -0.122 0.000 0.930 285 N HN 0.592 nan 8.380 nan 0.000 0.543 286 F N 0.523 120.482 119.950 0.015 0.000 2.440 286 F HA 0.152 4.680 4.527 0.001 0.000 0.323 286 F C 2.139 177.922 175.800 -0.029 0.000 1.192 286 F CA 0.002 57.976 58.000 -0.043 0.000 1.252 286 F CB 0.399 39.331 39.000 -0.113 0.000 1.214 286 F HN 0.177 nan 8.300 nan 0.000 0.578 287 E N 0.470 120.786 120.200 0.194 0.000 2.070 287 E HA -0.210 4.141 4.350 0.001 0.000 0.197 287 E C 2.175 178.877 176.600 0.170 0.000 1.004 287 E CA 1.953 58.460 56.400 0.178 0.000 0.805 287 E CB -0.332 29.474 29.700 0.177 0.000 0.744 287 E HN 0.579 nan 8.360 nan 0.000 0.451 288 V N 0.280 120.228 119.914 0.056 0.000 2.469 288 V HA -0.281 3.840 4.120 0.001 0.000 0.251 288 V C 2.331 178.440 176.094 0.025 0.000 1.064 288 V CA 2.037 64.289 62.300 -0.080 0.000 1.066 288 V CB -1.112 30.418 31.823 -0.488 0.000 0.667 288 V HN 0.306 nan 8.190 nan 0.000 0.461 289 S N 1.218 116.949 115.700 0.052 0.000 2.419 289 S HA -0.186 4.285 4.470 0.001 0.000 0.233 289 S C 2.034 176.593 174.600 -0.070 0.000 1.016 289 S CA 1.513 59.744 58.200 0.051 0.000 0.974 289 S CB -0.642 62.591 63.200 0.055 0.000 0.786 289 S HN 0.701 nan 8.310 nan 0.000 0.492 290 R N -0.596 119.752 120.500 -0.253 0.000 2.240 290 R HA 0.266 4.607 4.340 0.001 0.000 0.203 290 R C 0.422 176.218 176.300 -0.840 0.000 1.011 290 R CA 0.772 56.492 56.100 -0.634 0.000 1.007 290 R CB -0.087 29.623 30.300 -0.984 0.000 0.911 290 R HN 0.514 nan 8.270 nan 0.000 0.468 291 F N -0.623 119.358 119.950 0.051 0.000 2.798 291 F HA 0.405 4.932 4.527 0.001 0.000 0.328 291 F C 0.806 176.671 175.800 0.109 0.000 1.098 291 F CA -0.945 57.089 58.000 0.056 0.000 1.172 291 F CB 0.122 39.136 39.000 0.025 0.000 1.072 291 F HN -0.139 nan 8.300 nan 0.000 0.555 292 A N 0.725 123.706 122.820 0.268 0.000 2.386 292 A HA 0.525 4.846 4.320 0.001 0.000 0.246 292 A C 0.461 178.144 177.584 0.165 0.000 1.089 292 A CA 0.167 52.391 52.037 0.312 0.000 0.790 292 A CB -0.064 19.155 19.000 0.365 0.000 1.042 292 A HN 0.265 nan 8.150 nan 0.000 0.497 293 S N 1.345 117.115 115.700 0.116 0.000 2.707 293 S HA 0.633 5.104 4.470 0.001 0.000 0.312 293 S C -2.733 171.884 174.600 0.028 0.000 1.116 293 S CA -1.226 57.014 58.200 0.066 0.000 1.078 293 S CB 1.359 64.598 63.200 0.064 0.000 0.997 293 S HN 0.625 nan 8.310 nan 0.000 0.477 294 P HA 0.247 nan 4.420 nan 0.000 0.274 294 P C -0.386 176.939 177.300 0.040 0.000 1.246 294 P CA -0.411 62.709 63.100 0.032 0.000 0.795 294 P CB 0.527 32.242 31.700 0.024 0.000 1.006 295 E N 0.481 120.698 120.200 0.029 0.000 2.413 295 E HA 0.123 4.474 4.350 0.001 0.000 0.263 295 E C -0.028 176.583 176.600 0.017 0.000 1.015 295 E CA -0.046 56.361 56.400 0.011 0.000 0.916 295 E CB 0.242 29.921 29.700 -0.036 0.000 0.947 295 E HN 0.364 nan 8.360 nan 0.000 0.440 296 I N 2.551 123.136 120.570 0.025 0.000 2.312 296 I HA 0.032 4.203 4.170 0.001 0.000 0.291 296 I C 0.313 176.434 176.117 0.007 0.000 1.031 296 I CA -0.315 61.005 61.300 0.035 0.000 1.293 296 I CB 1.094 39.141 38.000 0.079 0.000 1.403 296 I HN 0.361 nan 8.210 nan 0.000 0.484 297 S N 4.241 119.944 115.700 0.004 0.000 2.558 297 S HA 0.183 4.654 4.470 0.001 0.000 0.288 297 S C 0.202 174.772 174.600 -0.050 0.000 1.318 297 S CA 0.045 58.229 58.200 -0.027 0.000 1.056 297 S CB 0.828 64.040 63.200 0.019 0.000 0.853 297 S HN 0.794 nan 8.310 nan 0.000 0.505 298 T N 0.891 115.364 114.554 -0.134 0.000 2.665 298 T HA 0.462 4.813 4.350 0.001 0.000 0.303 298 T C -1.779 172.756 174.700 -0.276 0.000 1.334 298 T CA -0.561 61.467 62.100 -0.119 0.000 1.011 298 T CB 0.828 69.665 68.868 -0.051 0.000 1.573 298 T HN 0.289 nan 8.240 nan 0.000 0.492 299 V N 2.641 122.340 119.914 -0.359 0.000 2.378 299 V HA 0.573 4.694 4.120 0.001 0.000 0.288 299 V C 0.198 175.990 176.094 -0.502 0.000 1.016 299 V CA -0.768 61.178 62.300 -0.590 0.000 0.840 299 V CB 1.165 32.301 31.823 -1.145 0.000 0.994 299 V HN 0.734 nan 8.190 nan 0.000 0.431 300 R N 3.983 124.252 120.500 -0.385 0.000 2.308 300 R HA 0.687 5.028 4.340 0.001 0.000 0.305 300 R C -0.449 175.675 176.300 -0.293 0.000 1.053 300 R CA -0.283 55.649 56.100 -0.281 0.000 0.957 300 R CB 1.451 31.617 30.300 -0.223 0.000 1.022 300 R HN 0.676 nan 8.270 nan 0.000 0.461 301 V N -0.185 119.592 119.914 -0.229 0.000 3.204 301 V HA 0.524 4.645 4.120 0.001 0.000 0.316 301 V C -0.755 175.283 176.094 -0.093 0.000 1.160 301 V CA -0.857 61.339 62.300 -0.174 0.000 1.044 301 V CB 1.969 33.784 31.823 -0.013 0.000 1.136 301 V HN 0.756 nan 8.190 nan 0.000 0.455 302 D N 0.994 121.372 120.400 -0.036 0.000 2.441 302 D HA 0.468 5.108 4.640 0.001 0.000 0.287 302 D C -1.877 174.442 176.300 0.031 0.000 1.198 302 D CA -1.913 52.075 54.000 -0.019 0.000 0.894 302 D CB 1.698 42.468 40.800 -0.050 0.000 1.070 302 D HN 0.359 nan 8.370 nan 0.000 0.499 303 P HA -0.067 nan 4.420 nan 0.000 0.218 303 P C 1.930 179.339 177.300 0.181 0.000 1.149 303 P CA 0.531 63.832 63.100 0.334 0.000 0.817 303 P CB 0.715 32.684 31.700 0.448 0.000 0.785 304 I N 0.108 120.748 120.570 0.116 0.000 2.163 304 I HA -0.260 3.910 4.170 0.001 0.000 0.243 304 I C 2.504 178.640 176.117 0.031 0.000 1.085 304 I CA 1.650 62.997 61.300 0.077 0.000 1.347 304 I CB -0.918 37.116 38.000 0.057 0.000 1.044 304 I HN -0.074 nan 8.210 nan 0.000 0.408 305 A N 1.084 123.903 122.820 -0.002 0.000 1.933 305 A HA -0.165 4.155 4.320 0.001 0.000 0.218 305 A C 2.282 179.821 177.584 -0.075 0.000 1.175 305 A CA 1.282 53.298 52.037 -0.036 0.000 0.628 305 A CB -0.589 18.384 19.000 -0.046 0.000 0.814 305 A HN 0.326 nan 8.150 nan 0.000 0.444 306 I N -0.175 120.311 120.570 -0.139 0.000 2.163 306 I HA -0.219 3.951 4.170 0.001 0.000 0.243 306 I C 2.657 178.706 176.117 -0.114 0.000 1.085 306 I CA 1.770 62.917 61.300 -0.254 0.000 1.347 306 I CB -1.721 35.890 38.000 -0.648 0.000 1.044 306 I HN 0.389 nan 8.210 nan 0.000 0.408 307 G N 0.340 109.133 108.800 -0.011 0.000 2.403 307 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 307 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 307 G C 1.897 176.804 174.900 0.011 0.000 1.154 307 G CA 0.402 45.525 45.100 0.038 0.000 0.784 307 G HN 0.285 nan 8.290 nan 0.000 0.538 308 R N 0.379 120.879 120.500 0.001 0.000 2.066 308 R HA -0.050 4.291 4.340 0.001 0.000 0.232 308 R C 2.333 178.619 176.300 -0.023 0.000 1.131 308 R CA 1.418 57.515 56.100 -0.005 0.000 0.955 308 R CB -0.225 30.072 30.300 -0.005 0.000 0.851 308 R HN 0.245 nan 8.270 nan 0.000 0.432 309 E N -0.211 119.966 120.200 -0.038 0.000 2.106 309 E HA -0.119 4.231 4.350 0.001 0.000 0.192 309 E C 1.932 178.499 176.600 -0.055 0.000 0.984 309 E CA 1.629 57.999 56.400 -0.049 0.000 0.806 309 E CB -0.170 29.494 29.700 -0.059 0.000 0.750 309 E HN 0.406 nan 8.360 nan 0.000 0.458 310 T N 0.372 114.895 114.554 -0.052 0.000 2.737 310 T HA -0.089 4.262 4.350 0.001 0.000 0.265 310 T C 1.910 176.585 174.700 -0.042 0.000 1.038 310 T CA 1.391 63.462 62.100 -0.047 0.000 1.144 310 T CB -0.535 68.315 68.868 -0.030 0.000 0.866 310 T HN 0.354 nan 8.240 nan 0.000 0.434 311 G N 1.061 109.847 108.800 -0.023 0.000 2.418 311 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 311 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 311 G C 1.904 176.784 174.900 -0.033 0.000 1.158 311 G CA 1.144 46.233 45.100 -0.019 0.000 0.771 311 G HN 0.490 nan 8.290 nan 0.000 0.545 312 S N 0.297 115.975 115.700 -0.036 0.000 2.368 312 S HA -0.103 4.368 4.470 0.001 0.000 0.225 312 S C 2.173 176.735 174.600 -0.064 0.000 1.030 312 S CA 1.146 59.321 58.200 -0.042 0.000 0.999 312 S CB -0.314 62.864 63.200 -0.036 0.000 0.844 312 S HN 0.291 nan 8.310 nan 0.000 0.459 313 L N 2.147 123.320 121.223 -0.084 0.000 1.989 313 L HA -0.066 4.275 4.340 0.001 0.000 0.211 313 L C 1.951 178.732 176.870 -0.149 0.000 1.071 313 L CA 1.668 56.428 54.840 -0.132 0.000 0.749 313 L CB -0.680 41.280 42.059 -0.165 0.000 0.890 313 L HN 0.273 nan 8.230 nan 0.000 0.431 314 I N -0.822 119.675 120.570 -0.122 0.000 2.118 314 I HA -0.371 3.800 4.170 0.001 0.000 0.241 314 I C 2.459 178.526 176.117 -0.084 0.000 1.070 314 I CA 1.763 62.999 61.300 -0.106 0.000 1.327 314 I CB -0.421 37.537 38.000 -0.071 0.000 1.034 314 I HN 0.304 nan 8.210 nan 0.000 0.405 315 L N -0.013 121.172 121.223 -0.063 0.000 2.083 315 L HA -0.210 4.131 4.340 0.001 0.000 0.209 315 L C 2.798 179.636 176.870 -0.053 0.000 1.083 315 L CA 1.354 56.165 54.840 -0.048 0.000 0.752 315 L CB -0.647 41.392 42.059 -0.034 0.000 0.899 315 L HN 0.212 nan 8.230 nan 0.000 0.433 316 R N 0.150 120.611 120.500 -0.064 0.000 2.083 316 R HA -0.153 4.188 4.340 0.001 0.000 0.237 316 R C 2.290 178.549 176.300 -0.068 0.000 1.137 316 R CA 1.281 57.343 56.100 -0.063 0.000 0.951 316 R CB -0.526 29.732 30.300 -0.070 0.000 0.851 316 R HN 0.330 nan 8.270 nan 0.000 0.434 317 L N 0.682 121.848 121.223 -0.095 0.000 2.131 317 L HA -0.135 4.205 4.340 0.001 0.000 0.210 317 L C 2.028 178.864 176.870 -0.057 0.000 1.092 317 L CA 0.968 55.755 54.840 -0.089 0.000 0.759 317 L CB -0.203 41.772 42.059 -0.141 0.000 0.903 317 L HN 0.198 nan 8.230 nan 0.000 0.435 318 L N -1.252 119.938 121.223 -0.055 0.000 2.592 318 L HA 0.062 4.403 4.340 0.001 0.000 0.227 318 L C 1.031 177.881 176.870 -0.033 0.000 1.127 318 L CA -0.309 54.505 54.840 -0.043 0.000 0.884 318 L CB -0.364 41.667 42.059 -0.046 0.000 1.065 318 L HN 0.227 nan 8.230 nan 0.000 0.457 329 Q N 2.221 122.017 119.800 -0.007 0.000 2.271 329 Q HA 0.487 4.828 4.340 0.001 0.000 0.258 329 Q C -1.112 174.711 176.000 -0.296 0.000 0.936 329 Q CA -0.557 55.187 55.803 -0.098 0.000 0.909 329 Q CB 1.540 30.273 28.738 -0.009 0.000 1.253 329 Q HN 0.733 nan 8.270 nan 0.000 0.440 330 H N 3.147 122.250 119.070 0.055 0.000 2.762 330 H HA 0.374 4.931 4.556 0.001 0.000 0.310 330 H C -0.590 174.745 175.328 0.013 0.000 1.004 330 H CA -0.385 55.679 56.048 0.026 0.000 1.267 330 H CB 0.679 30.446 29.762 0.009 0.000 1.437 330 H HN 0.506 nan 8.280 nan 0.000 0.498 331 I N 3.062 123.688 120.570 0.094 0.000 2.315 331 I HA 0.128 4.299 4.170 0.001 0.000 0.291 331 I C 0.282 176.428 176.117 0.048 0.000 1.006 331 I CA -0.238 61.089 61.300 0.045 0.000 1.265 331 I CB 1.319 39.320 38.000 0.001 0.000 1.387 331 I HN 0.332 nan 8.210 nan 0.000 0.475 332 T N 7.245 121.831 114.554 0.052 0.000 2.758 332 T HA 0.455 4.805 4.350 0.001 0.000 0.285 332 T C -0.262 174.474 174.700 0.061 0.000 0.981 332 T CA -0.500 61.643 62.100 0.072 0.000 0.965 332 T CB 1.046 69.959 68.868 0.074 0.000 0.927 332 T HN 0.166 nan 8.240 nan 0.000 0.448 333 L N 5.571 126.850 121.223 0.094 0.000 2.301 333 L HA 0.381 4.722 4.340 0.001 0.000 0.278 333 L C -2.390 174.500 176.870 0.033 0.000 1.022 333 L CA -2.526 52.342 54.840 0.047 0.000 0.854 333 L CB 0.569 42.638 42.059 0.016 0.000 1.226 333 L HN 0.343 nan 8.230 nan 0.000 0.429 334 P HA 0.166 nan 4.420 nan 0.000 0.262 334 P C -2.256 174.932 177.300 -0.186 0.000 1.199 334 P CA -0.625 62.440 63.100 -0.058 0.000 0.763 334 P CB -0.020 31.659 31.700 -0.036 0.000 0.790 335 P HA 0.168 nan 4.420 nan 0.000 0.274 335 P C -0.802 176.334 177.300 -0.273 0.000 1.246 335 P CA -0.079 62.765 63.100 -0.427 0.000 0.795 335 P CB 0.576 31.894 31.700 -0.637 0.000 1.006 336 V N 2.133 121.877 119.914 -0.283 0.000 2.540 336 V HA 0.267 4.388 4.120 0.001 0.000 0.302 336 V C 0.135 176.039 176.094 -0.318 0.000 1.035 336 V CA -0.800 61.357 62.300 -0.238 0.000 0.873 336 V CB 1.477 33.188 31.823 -0.188 0.000 0.992 336 V HN 0.355 nan 8.190 nan 0.000 0.428 337 L N 3.840 124.856 121.223 -0.345 0.000 2.410 337 L HA 0.411 4.752 4.340 0.001 0.000 0.273 337 L C 0.358 176.792 176.870 -0.726 0.000 1.152 337 L CA 0.295 54.794 54.840 -0.568 0.000 0.855 337 L CB 0.354 42.045 42.059 -0.613 0.000 1.129 337 L HN 0.709 nan 8.230 nan 0.000 0.463 338 E N 3.224 122.991 120.200 -0.722 0.000 2.145 338 E HA 0.381 4.732 4.350 0.001 0.000 0.262 338 E C -1.465 174.813 176.600 -0.537 0.000 0.883 338 E CA -0.685 55.390 56.400 -0.542 0.000 0.748 338 E CB 0.907 30.428 29.700 -0.298 0.000 1.140 338 E HN 0.262 nan 8.360 nan 0.000 0.417 339 F N 3.610 123.519 119.950 -0.068 0.000 2.405 339 F HA 0.488 5.015 4.527 0.001 0.000 0.355 339 F C 0.657 176.431 175.800 -0.043 0.000 1.121 339 F CA -0.494 57.473 58.000 -0.055 0.000 1.112 339 F CB 1.014 39.990 39.000 -0.039 0.000 1.126 339 F HN 0.285 nan 8.300 nan 0.000 0.481 340 R N 2.940 123.518 120.500 0.130 0.000 2.905 340 R HA 0.397 4.738 4.340 0.001 0.000 0.260 340 R C -2.148 174.191 176.300 0.065 0.000 1.086 340 R CA -1.918 54.219 56.100 0.062 0.000 0.978 340 R CB 0.671 30.976 30.300 0.008 0.000 1.215 340 R HN 0.141 nan 8.270 nan 0.000 0.480 341 P HA -0.136 nan 4.420 nan 0.000 0.231 341 P C 0.773 178.097 177.300 0.041 0.000 1.158 341 P CA 1.117 64.242 63.100 0.042 0.000 0.763 341 P CB 0.130 31.848 31.700 0.031 0.000 0.805 342 S N -1.921 113.800 115.700 0.035 0.000 2.561 342 S HA 0.007 4.478 4.470 0.001 0.000 0.225 342 S C 0.600 175.213 174.600 0.021 0.000 0.977 342 S CA -0.012 58.203 58.200 0.024 0.000 0.926 342 S CB -0.739 62.470 63.200 0.016 0.000 0.769 342 S HN 0.015 nan 8.310 nan 0.000 0.533 343 L N 2.172 123.421 121.223 0.045 0.000 2.296 343 L HA 0.548 4.889 4.340 0.001 0.000 0.286 343 L C -0.216 176.744 176.870 0.150 0.000 1.023 343 L CA -0.768 54.105 54.840 0.055 0.000 0.812 343 L CB 1.404 43.498 42.059 0.059 0.000 1.223 343 L HN 0.046 nan 8.230 nan 0.000 0.421 344 K N 4.423 124.988 120.400 0.276 0.000 2.489 344 K HA 0.043 4.363 4.320 0.001 0.000 0.278 344 K C 0.416 177.106 176.600 0.149 0.000 1.000 344 K CA 0.705 57.123 56.287 0.220 0.000 1.012 344 K CB 0.125 32.770 32.500 0.240 0.000 0.903 344 K HN 0.776 nan 8.250 nan 0.000 0.485 345 N N 1.105 119.838 118.700 0.055 0.000 2.948 345 N HA -0.163 4.578 4.740 0.001 0.000 0.239 345 N C -1.002 174.508 175.510 0.001 0.000 0.954 345 N CA 1.217 54.270 53.050 0.004 0.000 0.941 345 N CB -0.753 37.707 38.487 -0.044 0.000 1.101 345 N HN 0.647 nan 8.380 nan 0.000 0.579 346 E N 0.000 120.219 120.200 0.031 0.000 2.725 346 E HA 0.000 4.351 4.350 0.001 0.000 0.291 346 E CA 0.000 56.419 56.400 0.032 0.000 0.976 346 E CB 0.000 29.740 29.700 0.066 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440