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 1b12_1_D DATA FIRST_RESID 77 DATA SEQUENCE RSFIYEPFQI PSGSMMPTLL IGDFILVEKF AYGIKDPIYQ KTLIETGHPK DATA SEQUENCE RGDIVVFKYP EDPKLDYIKR AVGLPGDKVT YDPVSKELTI QPXXXXXXXX DATA SEQUENCE XXALPVTYSN VEPSDFVQTF SXXXXXXXTS GFFEVPKNET KENGIRLSER DATA SEQUENCE KETLGDVTHR ILTVPIAQDQ VGMYYQQPGQ QLATWIVPPG QYFMMGDNRD DATA SEQUENCE NSADSRYWGF VPEANLVGRA TAIWMSFDXX XXXXXXGLRL SRIGGIH 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 77 R HA 0.000 nan 4.340 nan 0.000 0.208 77 R C 0.000 176.069 176.300 -0.385 0.000 0.893 77 R CA 0.000 55.974 56.100 -0.209 0.000 0.921 77 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 78 S N 1.948 117.467 115.700 -0.301 0.000 2.532 78 S HA 0.530 5.000 4.470 0.000 0.000 0.318 78 S C -0.066 174.394 174.600 -0.233 0.000 1.083 78 S CA -0.690 57.388 58.200 -0.204 0.000 1.131 78 S CB 0.183 63.348 63.200 -0.059 0.000 0.973 78 S HN 0.221 nan 8.310 nan 0.000 0.468 79 F N 2.117 122.105 119.950 0.063 0.000 2.382 79 F HA 0.534 5.061 4.527 0.000 0.000 0.331 79 F C 0.373 176.112 175.800 -0.101 0.000 1.121 79 F CA -1.185 56.772 58.000 -0.072 0.000 1.183 79 F CB 0.457 39.303 39.000 -0.256 0.000 1.207 79 F HN 0.369 nan 8.300 nan 0.000 0.555 80 I N 2.233 122.789 120.570 -0.023 0.000 2.441 80 I HA 0.360 4.530 4.170 0.000 0.000 0.295 80 I C -0.877 175.101 176.117 -0.232 0.000 0.994 80 I CA -0.956 60.332 61.300 -0.020 0.000 1.144 80 I CB 1.015 39.035 38.000 0.032 0.000 1.314 80 I HN 0.324 nan 8.210 nan 0.000 0.445 81 Y N 3.375 123.710 120.300 0.060 0.000 2.562 81 Y HA 0.737 5.287 4.550 0.000 0.000 0.343 81 Y C -0.176 175.745 175.900 0.034 0.000 1.025 81 Y CA -0.980 57.143 58.100 0.038 0.000 1.082 81 Y CB 1.847 40.310 38.460 0.005 0.000 1.264 81 Y HN 0.576 nan 8.280 nan 0.000 0.478 82 E N 1.302 121.640 120.200 0.229 0.000 2.372 82 E HA 0.472 4.822 4.350 0.000 0.000 0.279 82 E C -3.343 173.380 176.600 0.205 0.000 0.946 82 E CA -2.546 53.936 56.400 0.136 0.000 0.769 82 E CB 2.977 32.716 29.700 0.064 0.000 1.230 82 E HN 0.157 nan 8.360 nan 0.000 0.442 83 P HA 0.332 nan 4.420 nan 0.000 0.282 83 P C -1.262 176.181 177.300 0.237 0.000 1.249 83 P CA -0.382 62.913 63.100 0.326 0.000 0.806 83 P CB 0.551 32.410 31.700 0.266 0.000 0.984 84 F N 0.190 120.336 119.950 0.328 0.000 2.578 84 F HA 0.336 4.863 4.527 0.000 0.000 0.311 84 F C 0.486 176.314 175.800 0.047 0.000 1.094 84 F CA -0.617 57.473 58.000 0.151 0.000 0.923 84 F CB 2.479 41.515 39.000 0.060 0.000 1.230 84 F HN 0.210 nan 8.300 nan 0.000 0.450 85 Q N 3.249 123.090 119.800 0.067 0.000 2.222 85 Q HA 0.447 4.787 4.340 0.000 0.000 0.252 85 Q C -1.271 174.590 176.000 -0.232 0.000 0.926 85 Q CA -0.555 55.023 55.803 -0.376 0.000 0.899 85 Q CB 1.784 30.265 28.738 -0.428 0.000 1.250 85 Q HN 0.518 nan 8.270 nan 0.000 0.441 86 I N 6.664 127.025 120.570 -0.347 0.000 2.337 86 I HA 0.223 4.394 4.170 0.000 0.000 0.285 86 I C -1.730 174.254 176.117 -0.221 0.000 1.041 86 I CA -2.234 58.928 61.300 -0.230 0.000 1.199 86 I CB 0.980 38.848 38.000 -0.220 0.000 1.370 86 I HN 0.441 nan 8.210 nan 0.000 0.470 87 P HA 0.109 nan 4.420 nan 0.000 0.257 87 P C 0.191 177.412 177.300 -0.130 0.000 1.241 87 P CA 0.307 63.323 63.100 -0.141 0.000 0.816 87 P CB 1.074 32.709 31.700 -0.108 0.000 1.150 88 S N -0.813 114.793 115.700 -0.155 0.000 2.634 88 S HA 0.587 5.057 4.470 0.000 0.000 0.296 88 S C 0.952 175.439 174.600 -0.188 0.000 1.104 88 S CA -0.380 57.730 58.200 -0.149 0.000 0.920 88 S CB 1.663 64.758 63.200 -0.174 0.000 1.111 88 S HN 0.022 nan 8.310 nan 0.000 0.493 89 G N 0.564 109.254 108.800 -0.182 0.000 3.371 89 G HA2 0.098 4.058 3.960 0.000 0.000 0.248 89 G HA3 0.098 4.058 3.960 0.000 0.000 0.248 89 G C 1.003 175.674 174.900 -0.382 0.000 1.161 89 G CA 0.231 45.111 45.100 -0.366 0.000 0.796 89 G HN 0.700 nan 8.290 nan 0.000 0.539 90 S N -0.326 115.223 115.700 -0.252 0.000 2.547 90 S HA 0.073 4.543 4.470 0.000 0.000 0.235 90 S C 1.684 176.168 174.600 -0.194 0.000 0.980 90 S CA 0.439 58.515 58.200 -0.207 0.000 0.941 90 S CB -0.108 62.983 63.200 -0.181 0.000 0.763 90 S HN 0.131 nan 8.310 nan 0.000 0.532 91 M N 0.838 120.307 119.600 -0.218 0.000 2.484 91 M HA 0.450 4.930 4.480 0.000 0.000 0.307 91 M C -0.071 176.113 176.300 -0.193 0.000 1.149 91 M CA -0.012 55.187 55.300 -0.169 0.000 0.972 91 M CB -0.507 32.005 32.600 -0.147 0.000 1.400 91 M HN 0.385 nan 8.290 nan 0.000 0.508 92 M N 2.193 121.611 119.600 -0.304 0.000 2.245 92 M HA 0.053 4.533 4.480 0.000 0.000 0.330 92 M C -1.123 175.047 176.300 -0.217 0.000 1.098 92 M CA -0.567 54.508 55.300 -0.375 0.000 1.172 92 M CB 0.355 32.536 32.600 -0.699 0.000 1.467 92 M HN -0.151 nan 8.290 nan 0.000 0.454 93 P HA 0.057 nan 4.420 nan 0.000 0.255 93 P C 0.658 177.923 177.300 -0.058 0.000 1.248 93 P CA 0.656 63.684 63.100 -0.119 0.000 0.807 93 P CB -0.041 31.715 31.700 0.092 0.000 1.150 94 T N 0.454 114.980 114.554 -0.045 0.000 2.708 94 T HA -0.032 4.318 4.350 0.000 0.000 0.266 94 T C 0.931 175.597 174.700 -0.055 0.000 1.037 94 T CA 1.091 63.179 62.100 -0.020 0.000 1.146 94 T CB -0.302 68.571 68.868 0.008 0.000 0.865 94 T HN 0.093 nan 8.240 nan 0.000 0.435 95 L N 1.233 122.392 121.223 -0.105 0.000 2.385 95 L HA 0.542 4.882 4.340 0.000 0.000 0.273 95 L C -0.830 175.930 176.870 -0.183 0.000 0.990 95 L CA -0.747 54.018 54.840 -0.125 0.000 0.821 95 L CB 2.121 44.103 42.059 -0.128 0.000 1.279 95 L HN 0.075 nan 8.230 nan 0.000 0.412 96 L N 3.054 124.178 121.223 -0.165 0.000 2.322 96 L HA 0.544 4.884 4.340 0.000 0.000 0.269 96 L C -0.012 176.752 176.870 -0.177 0.000 1.012 96 L CA -0.984 53.738 54.840 -0.196 0.000 0.815 96 L CB 2.315 44.304 42.059 -0.117 0.000 1.295 96 L HN 0.444 nan 8.230 nan 0.000 0.438 97 I N 1.723 122.184 120.570 -0.182 0.000 2.741 97 I HA 0.035 4.205 4.170 0.000 0.000 0.288 97 I C 1.210 177.260 176.117 -0.112 0.000 1.192 97 I CA 1.354 62.564 61.300 -0.150 0.000 1.426 97 I CB 0.334 38.263 38.000 -0.119 0.000 1.367 97 I HN 0.984 nan 8.210 nan 0.000 0.563 98 G N 3.806 112.521 108.800 -0.143 0.000 2.213 98 G HA2 -0.200 3.761 3.960 0.000 0.000 0.226 98 G HA3 -0.200 3.761 3.960 0.000 0.000 0.226 98 G C 0.040 174.865 174.900 -0.126 0.000 0.992 98 G CA -0.489 44.569 45.100 -0.070 0.000 0.632 98 G HN 0.557 nan 8.290 nan 0.000 0.511 99 D N -0.064 120.212 120.400 -0.207 0.000 2.362 99 D HA 0.573 5.213 4.640 0.000 0.000 0.242 99 D C -0.230 175.806 176.300 -0.439 0.000 1.132 99 D CA 0.441 54.313 54.000 -0.212 0.000 0.907 99 D CB 0.441 41.139 40.800 -0.170 0.000 1.195 99 D HN 0.060 nan 8.370 nan 0.000 0.429 100 F N 1.187 120.905 119.950 -0.386 0.000 2.499 100 F HA 0.369 4.896 4.527 0.000 0.000 0.333 100 F C 0.406 175.904 175.800 -0.504 0.000 1.138 100 F CA -0.924 56.759 58.000 -0.527 0.000 0.945 100 F CB 0.863 39.145 39.000 -1.197 0.000 1.181 100 F HN 0.129 nan 8.300 nan 0.000 0.435 101 I N 1.054 121.685 120.570 0.101 0.000 2.863 101 I HA 0.747 4.917 4.170 0.000 0.000 0.311 101 I C -1.562 174.912 176.117 0.596 0.000 1.026 101 I CA -1.318 60.141 61.300 0.265 0.000 1.077 101 I CB 1.941 40.020 38.000 0.132 0.000 1.262 101 I HN 0.372 nan 8.210 nan 0.000 0.461 102 L N 3.879 125.386 121.223 0.474 0.000 2.317 102 L HA 0.686 5.026 4.340 0.000 0.000 0.281 102 L C -0.848 176.182 176.870 0.268 0.000 1.024 102 L CA -0.407 54.659 54.840 0.376 0.000 0.810 102 L CB 1.665 43.874 42.059 0.250 0.000 1.240 102 L HN 0.527 nan 8.230 nan 0.000 0.427 103 V N 4.372 124.458 119.914 0.286 0.000 2.540 103 V HA 0.436 4.556 4.120 0.000 0.000 0.302 103 V C -0.479 175.657 176.094 0.070 0.000 1.035 103 V CA -0.745 61.635 62.300 0.133 0.000 0.873 103 V CB 1.805 33.691 31.823 0.104 0.000 0.992 103 V HN 0.796 nan 8.190 nan 0.000 0.428 104 E N 3.650 123.759 120.200 -0.151 0.000 2.081 104 E HA 0.387 4.738 4.350 0.000 0.000 0.276 104 E C -0.443 175.877 176.600 -0.465 0.000 0.950 104 E CA -0.800 55.319 56.400 -0.469 0.000 0.776 104 E CB 0.892 30.270 29.700 -0.537 0.000 1.094 104 E HN 0.492 nan 8.360 nan 0.000 0.402 105 K N 2.932 123.137 120.400 -0.326 0.000 2.518 105 K HA -0.025 4.295 4.320 0.000 0.000 0.276 105 K C 0.206 176.693 176.600 -0.187 0.000 0.974 105 K CA 0.389 56.556 56.287 -0.200 0.000 0.986 105 K CB 0.256 32.740 32.500 -0.025 0.000 0.901 105 K HN 0.483 nan 8.250 nan 0.000 0.497 106 F N 0.998 120.987 119.950 0.064 0.000 2.293 106 F HA 0.106 4.633 4.527 0.000 0.000 0.297 106 F C 1.156 177.106 175.800 0.249 0.000 1.089 106 F CA 0.499 58.568 58.000 0.115 0.000 1.377 106 F CB -0.219 38.827 39.000 0.076 0.000 1.051 106 F HN 0.460 nan 8.300 nan 0.000 0.511 107 A N 0.380 123.409 122.820 0.347 0.000 2.347 107 A HA 0.454 4.774 4.320 0.000 0.000 0.287 107 A C -0.803 176.943 177.584 0.271 0.000 1.199 107 A CA -0.230 51.958 52.037 0.251 0.000 0.851 107 A CB -1.047 18.038 19.000 0.142 0.000 1.118 107 A HN 0.374 nan 8.150 nan 0.000 0.525 108 Y N 0.829 121.168 120.300 0.065 0.000 2.693 108 Y HA 0.861 5.411 4.550 0.000 0.000 0.331 108 Y C 0.370 176.223 175.900 -0.078 0.000 1.092 108 Y CA -1.379 56.701 58.100 -0.033 0.000 1.131 108 Y CB 0.476 38.849 38.460 -0.144 0.000 1.318 108 Y HN 0.681 nan 8.280 nan 0.000 0.510 109 G N 0.458 109.231 108.800 -0.045 0.000 2.471 109 G HA2 0.701 4.661 3.960 0.000 0.000 0.332 109 G HA3 0.701 4.661 3.960 0.000 0.000 0.332 109 G C -1.530 173.310 174.900 -0.100 0.000 1.176 109 G CA -1.021 44.009 45.100 -0.115 0.000 0.949 109 G HN 0.677 nan 8.290 nan 0.000 0.488 110 I N -0.244 120.264 120.570 -0.104 0.000 2.769 110 I HA 0.295 4.465 4.170 0.000 0.000 0.298 110 I C -0.481 175.612 176.117 -0.041 0.000 1.128 110 I CA -0.928 60.336 61.300 -0.061 0.000 1.031 110 I CB 2.922 40.875 38.000 -0.079 0.000 1.235 110 I HN 0.290 nan 8.210 nan 0.000 0.423 111 K N 4.048 124.433 120.400 -0.024 0.000 2.183 111 K HA 0.208 4.528 4.320 0.000 0.000 0.272 111 K C -1.092 175.495 176.600 -0.022 0.000 1.113 111 K CA -0.642 55.633 56.287 -0.020 0.000 0.949 111 K CB -0.020 32.471 32.500 -0.016 0.000 1.365 111 K HN 0.357 nan 8.250 nan 0.000 0.420 112 D N 4.589 124.976 120.400 -0.022 0.000 2.493 112 D HA -0.044 4.596 4.640 0.000 0.000 0.240 112 D C -1.038 175.240 176.300 -0.038 0.000 1.142 112 D CA -1.318 52.669 54.000 -0.023 0.000 0.872 112 D CB 0.674 41.468 40.800 -0.010 0.000 1.173 112 D HN 0.278 nan 8.370 nan 0.000 0.467 113 P HA -0.139 nan 4.420 nan 0.000 0.198 113 P C 0.590 177.800 177.300 -0.151 0.000 1.043 113 P CA 0.451 63.502 63.100 -0.081 0.000 0.892 113 P CB 0.269 31.929 31.700 -0.067 0.000 0.701 114 I N 0.388 120.849 120.570 -0.182 0.000 2.389 114 I HA -0.013 4.157 4.170 0.000 0.000 0.295 114 I C 0.039 175.901 176.117 -0.426 0.000 1.117 114 I CA 0.495 61.543 61.300 -0.420 0.000 1.317 114 I CB -1.198 36.648 38.000 -0.256 0.000 1.431 114 I HN 0.160 nan 8.210 nan 0.000 0.521 115 Y N 3.459 123.756 120.300 -0.005 0.000 4.928 115 Y HA -0.346 4.205 4.550 0.000 0.000 0.272 115 Y C 1.342 177.237 175.900 -0.008 0.000 0.889 115 Y CA 0.558 58.654 58.100 -0.006 0.000 1.783 115 Y CB -2.343 36.114 38.460 -0.006 0.000 1.218 115 Y HN 0.714 nan 8.280 nan 0.000 0.500 116 Q N -2.018 117.799 119.800 0.027 0.000 2.311 116 Q HA -0.258 4.083 4.340 0.000 0.000 0.178 116 Q C 0.329 176.348 176.000 0.032 0.000 0.596 116 Q CA 1.636 57.450 55.803 0.017 0.000 1.377 116 Q CB -0.908 27.843 28.738 0.020 0.000 1.372 116 Q HN 0.618 nan 8.270 nan 0.000 0.896 117 K N 1.278 121.709 120.400 0.053 0.000 2.440 117 K HA 0.123 4.443 4.320 0.000 0.000 0.270 117 K C 0.053 176.659 176.600 0.009 0.000 0.980 117 K CA 0.671 56.979 56.287 0.035 0.000 0.953 117 K CB 0.365 32.889 32.500 0.041 0.000 0.925 117 K HN -0.063 nan 8.250 nan 0.000 0.497 118 T N 3.147 117.700 114.554 -0.001 0.000 2.743 118 T HA 0.324 4.674 4.350 0.000 0.000 0.293 118 T C -0.090 174.592 174.700 -0.030 0.000 0.945 118 T CA -0.515 61.574 62.100 -0.018 0.000 1.030 118 T CB 0.238 69.095 68.868 -0.018 0.000 0.912 118 T HN 0.245 nan 8.240 nan 0.000 0.483 119 L N 4.121 125.315 121.223 -0.049 0.000 2.334 119 L HA 0.612 4.952 4.340 0.000 0.000 0.276 119 L C -0.241 176.559 176.870 -0.116 0.000 1.014 119 L CA -1.085 53.716 54.840 -0.066 0.000 0.815 119 L CB 1.784 43.807 42.059 -0.061 0.000 1.268 119 L HN 0.494 nan 8.230 nan 0.000 0.428 120 I N 2.024 122.523 120.570 -0.118 0.000 2.359 120 I HA 0.313 4.483 4.170 0.000 0.000 0.294 120 I C -0.111 175.872 176.117 -0.224 0.000 0.987 120 I CA -0.332 60.865 61.300 -0.172 0.000 1.225 120 I CB 1.537 39.478 38.000 -0.098 0.000 1.366 120 I HN 0.599 nan 8.210 nan 0.000 0.466 121 E N 3.623 123.565 120.200 -0.430 0.000 2.256 121 E HA 0.512 4.862 4.350 0.000 0.000 0.267 121 E C -1.187 175.210 176.600 -0.338 0.000 0.892 121 E CA -0.746 55.405 56.400 -0.416 0.000 0.775 121 E CB 2.511 31.878 29.700 -0.554 0.000 1.207 121 E HN 0.457 nan 8.360 nan 0.000 0.420 122 T N 1.196 115.732 114.554 -0.029 0.000 2.809 122 T HA 0.432 4.782 4.350 0.000 0.000 0.284 122 T C 0.140 175.022 174.700 0.304 0.000 0.992 122 T CA -0.800 61.404 62.100 0.173 0.000 0.957 122 T CB 1.428 70.370 68.868 0.123 0.000 0.942 122 T HN 0.565 nan 8.240 nan 0.000 0.439 123 G N 1.754 110.851 108.800 0.495 0.000 2.621 123 G HA2 0.509 4.469 3.960 0.000 0.000 0.271 123 G HA3 0.509 4.469 3.960 0.000 0.000 0.271 123 G C -0.464 174.579 174.900 0.237 0.000 1.236 123 G CA -0.512 44.848 45.100 0.433 0.000 0.958 123 G HN 0.884 nan 8.290 nan 0.000 0.512 124 H N -1.713 117.364 119.070 0.012 0.000 2.865 124 H HA 0.574 5.130 4.556 0.000 0.000 0.372 124 H C -2.938 172.258 175.328 -0.220 0.000 1.173 124 H CA -2.239 53.672 56.048 -0.229 0.000 1.147 124 H CB 0.834 30.578 29.762 -0.030 0.000 1.805 124 H HN 0.166 nan 8.280 nan 0.000 0.553 125 P HA 0.211 nan 4.420 nan 0.000 0.271 125 P C -0.408 176.801 177.300 -0.152 0.000 1.218 125 P CA -0.218 62.717 63.100 -0.276 0.000 0.780 125 P CB 1.045 32.490 31.700 -0.424 0.000 0.901 126 K N 1.447 121.785 120.400 -0.104 0.000 2.123 126 K HA 0.397 4.717 4.320 0.000 0.000 0.248 126 K C 0.226 176.840 176.600 0.024 0.000 0.969 126 K CA -0.969 55.292 56.287 -0.042 0.000 0.882 126 K CB 1.142 33.604 32.500 -0.064 0.000 1.080 126 K HN 0.300 nan 8.250 nan 0.000 0.441 127 R N 0.183 120.717 120.500 0.056 0.000 2.522 127 R HA 0.023 4.363 4.340 0.000 0.000 0.284 127 R C 0.644 176.960 176.300 0.028 0.000 1.032 127 R CA 1.674 57.811 56.100 0.062 0.000 1.049 127 R CB -0.212 30.128 30.300 0.067 0.000 0.956 127 R HN 0.868 nan 8.270 nan 0.000 0.422 128 G N 2.664 111.474 108.800 0.017 0.000 2.213 128 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 128 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 128 G C -0.381 174.485 174.900 -0.056 0.000 0.991 128 G CA 0.099 45.183 45.100 -0.026 0.000 0.629 128 G HN 0.669 nan 8.290 nan 0.000 0.517 129 D N 0.401 120.784 120.400 -0.028 0.000 2.423 129 D HA 0.392 5.032 4.640 0.000 0.000 0.238 129 D C 0.954 177.236 176.300 -0.030 0.000 1.142 129 D CA 0.215 54.199 54.000 -0.026 0.000 0.884 129 D CB 0.699 41.506 40.800 0.011 0.000 1.199 129 D HN 0.337 nan 8.370 nan 0.000 0.438 130 I N 1.971 122.519 120.570 -0.036 0.000 2.312 130 I HA 0.135 4.305 4.170 0.000 0.000 0.291 130 I C -0.255 175.857 176.117 -0.009 0.000 1.031 130 I CA -0.513 60.766 61.300 -0.035 0.000 1.293 130 I CB 0.980 38.948 38.000 -0.053 0.000 1.403 130 I HN -0.115 nan 8.210 nan 0.000 0.484 131 V N 7.366 127.312 119.914 0.053 0.000 2.555 131 V HA 0.378 4.498 4.120 0.000 0.000 0.302 131 V C -0.006 176.170 176.094 0.137 0.000 1.038 131 V CA -0.777 61.596 62.300 0.122 0.000 0.887 131 V CB 2.275 34.221 31.823 0.204 0.000 0.991 131 V HN 0.325 nan 8.190 nan 0.000 0.434 132 V N 5.856 125.764 119.914 -0.010 0.000 2.407 132 V HA 0.617 4.737 4.120 0.000 0.000 0.278 132 V C -0.390 175.736 176.094 0.053 0.000 1.037 132 V CA -0.210 61.973 62.300 -0.195 0.000 0.900 132 V CB 0.820 32.293 31.823 -0.582 0.000 0.983 132 V HN 0.797 nan 8.190 nan 0.000 0.459 133 F N 2.641 122.593 119.950 0.004 0.000 2.662 133 F HA 0.703 5.230 4.527 0.000 0.000 0.312 133 F C -0.630 175.191 175.800 0.034 0.000 1.113 133 F CA -1.556 56.470 58.000 0.043 0.000 0.951 133 F CB 1.340 40.375 39.000 0.059 0.000 1.344 133 F HN 0.076 nan 8.300 nan 0.000 0.462 134 K N 1.916 122.423 120.400 0.179 0.000 2.349 134 K HA 0.092 4.412 4.320 0.000 0.000 0.288 134 K C -0.997 175.647 176.600 0.073 0.000 1.058 134 K CA -0.379 55.937 56.287 0.048 0.000 0.953 134 K CB 0.546 33.074 32.500 0.048 0.000 0.997 134 K HN 0.782 nan 8.250 nan 0.000 0.477 135 Y N 5.590 125.679 120.300 -0.352 0.000 2.745 135 Y HA -0.007 4.544 4.550 0.000 0.000 0.335 135 Y C -1.546 174.071 175.900 -0.472 0.000 1.212 135 Y CA -1.858 55.856 58.100 -0.643 0.000 1.535 135 Y CB 0.205 37.973 38.460 -1.154 0.000 1.220 135 Y HN 0.509 nan 8.280 nan 0.000 0.531 136 P HA -0.237 nan 4.420 nan 0.000 0.216 136 P C 1.119 177.974 177.300 -0.741 0.000 1.154 136 P CA 2.129 64.877 63.100 -0.586 0.000 0.865 136 P CB 0.406 31.826 31.700 -0.467 0.000 0.789 137 E N -1.324 118.067 120.200 -1.349 0.000 2.152 137 E HA -0.080 4.270 4.350 0.000 0.000 0.192 137 E C 0.468 176.657 176.600 -0.684 0.000 0.983 137 E CA 1.067 56.886 56.400 -0.969 0.000 0.818 137 E CB -0.354 28.714 29.700 -1.054 0.000 0.758 137 E HN 0.240 nan 8.360 nan 0.000 0.467 138 D N -0.729 119.199 120.400 -0.787 0.000 2.517 138 D HA 0.170 4.810 4.640 0.000 0.000 0.263 138 D C -2.264 173.911 176.300 -0.208 0.000 1.233 138 D CA -2.197 51.624 54.000 -0.299 0.000 0.849 138 D CB 1.021 41.775 40.800 -0.076 0.000 1.261 138 D HN -0.264 nan 8.370 nan 0.000 0.516 139 P HA -0.190 nan 4.420 nan 0.000 0.221 139 P C 1.139 178.408 177.300 -0.052 0.000 1.141 139 P CA 1.183 64.213 63.100 -0.115 0.000 0.794 139 P CB 0.125 31.768 31.700 -0.094 0.000 0.764 140 K N -1.665 118.710 120.400 -0.041 0.000 2.432 140 K HA -0.000 4.320 4.320 0.000 0.000 0.196 140 K C 0.215 176.820 176.600 0.009 0.000 1.038 140 K CA 0.529 56.810 56.287 -0.010 0.000 0.986 140 K CB -0.128 32.367 32.500 -0.007 0.000 0.782 140 K HN 0.028 nan 8.250 nan 0.000 0.485 141 L N 2.474 123.701 121.223 0.006 0.000 2.309 141 L HA 0.319 4.660 4.340 0.000 0.000 0.282 141 L C -0.595 176.276 176.870 0.001 0.000 1.036 141 L CA -0.447 54.411 54.840 0.031 0.000 0.806 141 L CB 1.483 43.580 42.059 0.064 0.000 1.220 141 L HN 0.042 nan 8.230 nan 0.000 0.429 142 D N 1.890 122.315 120.400 0.041 0.000 2.198 142 D HA 0.294 4.934 4.640 0.000 0.000 0.245 142 D C -0.720 175.563 176.300 -0.029 0.000 1.079 142 D CA 0.066 54.055 54.000 -0.018 0.000 0.854 142 D CB 1.241 42.108 40.800 0.112 0.000 1.148 142 D HN 0.163 nan 8.370 nan 0.000 0.456 143 Y N 1.000 120.907 120.300 -0.655 0.000 2.567 143 Y HA 0.551 5.101 4.550 0.000 0.000 0.333 143 Y C 0.241 175.643 175.900 -0.830 0.000 1.106 143 Y CA -1.135 56.497 58.100 -0.779 0.000 1.157 143 Y CB 1.332 39.179 38.460 -1.022 0.000 1.277 143 Y HN 0.181 nan 8.280 nan 0.000 0.490 144 I N 3.245 123.614 120.570 -0.335 0.000 2.512 144 I HA 0.375 4.545 4.170 0.000 0.000 0.287 144 I C -0.632 175.482 176.117 -0.004 0.000 1.069 144 I CA -0.681 60.510 61.300 -0.181 0.000 1.056 144 I CB 1.470 39.342 38.000 -0.213 0.000 1.229 144 I HN 0.360 nan 8.210 nan 0.000 0.429 145 K N 4.447 124.971 120.400 0.206 0.000 2.318 145 K HA 0.556 4.876 4.320 0.000 0.000 0.265 145 K C -1.060 175.593 176.600 0.089 0.000 1.055 145 K CA -1.051 55.340 56.287 0.173 0.000 0.896 145 K CB 2.277 34.983 32.500 0.343 0.000 1.479 145 K HN 0.459 nan 8.250 nan 0.000 0.449 146 R N 0.366 120.869 120.500 0.005 0.000 2.346 146 R HA 0.473 4.813 4.340 0.000 0.000 0.311 146 R C -0.747 175.541 176.300 -0.020 0.000 0.983 146 R CA -0.318 55.752 56.100 -0.050 0.000 0.880 146 R CB 1.268 31.472 30.300 -0.160 0.000 1.100 146 R HN 0.700 nan 8.270 nan 0.000 0.453 147 A N 4.785 127.602 122.820 -0.004 0.000 2.544 147 A HA 0.164 4.484 4.320 0.000 0.000 0.301 147 A C 1.054 178.684 177.584 0.076 0.000 1.368 147 A CA -0.453 51.607 52.037 0.039 0.000 1.045 147 A CB -0.098 18.915 19.000 0.021 0.000 1.129 147 A HN 0.748 nan 8.150 nan 0.000 0.540 148 V N 1.152 121.131 119.914 0.108 0.000 3.174 148 V HA 0.392 4.512 4.120 0.000 0.000 0.254 148 V C 0.884 177.070 176.094 0.154 0.000 1.120 148 V CA 0.775 63.151 62.300 0.127 0.000 1.114 148 V CB -0.434 31.476 31.823 0.145 0.000 0.756 148 V HN 0.783 nan 8.190 nan 0.000 0.467 149 G N 0.939 109.870 108.800 0.219 0.000 2.557 149 G HA2 0.681 4.641 3.960 0.000 0.000 0.310 149 G HA3 0.681 4.641 3.960 0.000 0.000 0.310 149 G C -1.038 173.968 174.900 0.176 0.000 1.328 149 G CA -0.638 44.571 45.100 0.181 0.000 0.945 149 G HN 0.275 nan 8.290 nan 0.000 0.494 150 L N 2.381 123.657 121.223 0.088 0.000 2.387 150 L HA 0.429 4.769 4.340 0.000 0.000 0.266 150 L C -2.075 174.700 176.870 -0.160 0.000 1.059 150 L CA -2.317 52.523 54.840 0.001 0.000 0.801 150 L CB 2.114 44.218 42.059 0.074 0.000 1.223 150 L HN 0.244 nan 8.230 nan 0.000 0.456 151 P HA -0.027 nan 4.420 nan 0.000 0.260 151 P C 0.622 177.818 177.300 -0.173 0.000 1.172 151 P CA 1.238 64.154 63.100 -0.305 0.000 0.760 151 P CB 0.424 31.925 31.700 -0.331 0.000 0.773 152 G N 2.172 110.877 108.800 -0.159 0.000 2.195 152 G HA2 -0.197 3.764 3.960 0.000 0.000 0.246 152 G HA3 -0.197 3.764 3.960 0.000 0.000 0.246 152 G C -0.007 174.854 174.900 -0.066 0.000 0.984 152 G CA -0.322 44.717 45.100 -0.103 0.000 0.633 152 G HN 0.485 nan 8.290 nan 0.000 0.525 153 D N 0.770 121.135 120.400 -0.057 0.000 2.389 153 D HA 0.395 5.035 4.640 0.000 0.000 0.247 153 D C 0.486 176.779 176.300 -0.011 0.000 1.128 153 D CA 0.245 54.232 54.000 -0.022 0.000 0.884 153 D CB 1.186 41.984 40.800 -0.003 0.000 1.194 153 D HN 0.405 nan 8.370 nan 0.000 0.441 154 K N 1.987 122.385 120.400 -0.003 0.000 2.264 154 K HA 0.349 4.669 4.320 0.000 0.000 0.277 154 K C -1.253 175.350 176.600 0.006 0.000 1.067 154 K CA -0.575 55.717 56.287 0.009 0.000 0.900 154 K CB 0.591 33.092 32.500 0.002 0.000 1.124 154 K HN 0.100 nan 8.250 nan 0.000 0.469 155 V N 3.868 123.783 119.914 0.002 0.000 2.398 155 V HA 0.329 4.449 4.120 0.000 0.000 0.286 155 V C -0.306 175.835 176.094 0.079 0.000 1.026 155 V CA -0.591 61.686 62.300 -0.039 0.000 0.868 155 V CB 1.737 33.338 31.823 -0.370 0.000 0.982 155 V HN 0.817 nan 8.190 nan 0.000 0.443 156 T N 4.585 119.198 114.554 0.098 0.000 2.848 156 T HA 0.513 4.863 4.350 0.000 0.000 0.285 156 T C -1.448 173.403 174.700 0.252 0.000 0.995 156 T CA -0.351 61.822 62.100 0.121 0.000 0.970 156 T CB 1.213 70.105 68.868 0.039 0.000 0.976 156 T HN 0.518 nan 8.240 nan 0.000 0.441 157 Y N 2.695 123.097 120.300 0.169 0.000 2.331 157 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 157 Y C -0.645 175.343 175.900 0.147 0.000 0.960 157 Y CA -1.474 56.742 58.100 0.194 0.000 1.130 157 Y CB 1.176 39.818 38.460 0.303 0.000 1.164 157 Y HN 0.505 nan 8.280 nan 0.000 0.458 158 D N 8.669 128.861 120.400 -0.345 0.000 2.380 158 D HA 0.215 4.855 4.640 0.000 0.000 0.230 158 D C -1.855 174.121 176.300 -0.541 0.000 1.154 158 D CA -2.337 51.480 54.000 -0.305 0.000 0.859 158 D CB 1.751 42.412 40.800 -0.231 0.000 1.045 158 D HN 0.370 nan 8.370 nan 0.000 0.495 159 P HA -0.121 nan 4.420 nan 0.000 0.225 159 P C 1.420 178.658 177.300 -0.104 0.000 1.148 159 P CA 0.320 63.352 63.100 -0.113 0.000 0.779 159 P CB 0.726 32.491 31.700 0.108 0.000 0.780 160 V N 1.415 121.255 119.914 -0.123 0.000 2.273 160 V HA -0.141 3.979 4.120 0.000 0.000 0.242 160 V C 2.809 178.835 176.094 -0.113 0.000 1.035 160 V CA 2.568 64.817 62.300 -0.086 0.000 1.013 160 V CB -1.405 30.375 31.823 -0.071 0.000 0.652 160 V HN 0.283 nan 8.190 nan 0.000 0.452 161 S N -1.042 114.558 115.700 -0.166 0.000 2.527 161 S HA -0.033 4.437 4.470 0.000 0.000 0.222 161 S C 0.883 175.329 174.600 -0.257 0.000 0.985 161 S CA 0.224 58.312 58.200 -0.186 0.000 0.921 161 S CB -0.423 62.662 63.200 -0.192 0.000 0.772 161 S HN 0.599 nan 8.310 nan 0.000 0.529 162 K N 1.151 121.353 120.400 -0.330 0.000 3.148 162 K HA -0.158 4.162 4.320 0.000 0.000 0.267 162 K C -0.865 175.536 176.600 -0.331 0.000 0.996 162 K CA 0.914 56.995 56.287 -0.343 0.000 0.737 162 K CB -1.660 30.826 32.500 -0.023 0.000 1.308 162 K HN 0.697 nan 8.250 nan 0.000 0.470 163 E N 0.225 120.148 120.200 -0.461 0.000 2.312 163 E HA 0.482 4.832 4.350 0.000 0.000 0.267 163 E C -0.288 176.344 176.600 0.052 0.000 0.894 163 E CA -0.980 55.225 56.400 -0.325 0.000 0.773 163 E CB 1.849 31.235 29.700 -0.523 0.000 1.241 163 E HN 0.068 nan 8.360 nan 0.000 0.432 164 L N 1.008 122.460 121.223 0.382 0.000 2.344 164 L HA 0.502 4.842 4.340 0.000 0.000 0.272 164 L C -0.179 176.841 176.870 0.249 0.000 1.035 164 L CA -0.369 54.690 54.840 0.366 0.000 0.807 164 L CB 1.802 44.090 42.059 0.382 0.000 1.237 164 L HN 0.490 nan 8.230 nan 0.000 0.442 165 T N 3.033 117.690 114.554 0.173 0.000 2.881 165 T HA 0.640 4.990 4.350 0.000 0.000 0.290 165 T C -0.558 174.193 174.700 0.085 0.000 1.000 165 T CA -0.316 61.851 62.100 0.113 0.000 0.978 165 T CB 1.460 70.373 68.868 0.074 0.000 0.997 165 T HN 0.260 nan 8.240 nan 0.000 0.443 166 I N 2.726 123.336 120.570 0.066 0.000 2.478 166 I HA 0.398 4.569 4.170 0.000 0.000 0.287 166 I C -0.435 175.700 176.117 0.030 0.000 1.042 166 I CA -0.690 60.637 61.300 0.044 0.000 1.067 166 I CB 2.332 40.362 38.000 0.050 0.000 1.233 166 I HN 0.448 nan 8.210 nan 0.000 0.431 167 Q N 8.033 127.844 119.800 0.019 0.000 2.363 167 Q HA 0.467 4.807 4.340 0.000 0.000 0.265 167 Q C -2.537 173.466 176.000 0.004 0.000 1.032 167 Q CA -1.671 54.139 55.803 0.011 0.000 0.746 167 Q CB 2.053 30.795 28.738 0.007 0.000 1.237 167 Q HN 0.274 nan 8.270 nan 0.000 0.475 180 L N 4.831 126.068 121.223 0.023 0.000 2.499 180 L HA 0.474 4.814 4.340 0.000 0.000 0.273 180 L C -1.801 175.084 176.870 0.024 0.000 1.195 180 L CA -0.689 54.165 54.840 0.023 0.000 0.882 180 L CB 0.127 42.203 42.059 0.028 0.000 1.133 180 L HN 0.534 nan 8.230 nan 0.000 0.483 181 P HA 0.071 nan 4.420 nan 0.000 0.271 181 P C -1.255 176.047 177.300 0.003 0.000 1.233 181 P CA -0.057 63.051 63.100 0.014 0.000 0.764 181 P CB 0.941 32.645 31.700 0.007 0.000 0.825 182 V N 4.415 124.335 119.914 0.011 0.000 2.349 182 V HA 0.330 4.450 4.120 0.000 0.000 0.284 182 V C 0.673 176.728 176.094 -0.066 0.000 1.014 182 V CA -0.328 61.952 62.300 -0.034 0.000 0.826 182 V CB 1.420 33.269 31.823 0.043 0.000 1.009 182 V HN 0.718 nan 8.190 nan 0.000 0.431 183 T N 1.478 115.920 114.554 -0.187 0.000 2.912 183 T HA 0.807 5.157 4.350 0.000 0.000 0.288 183 T C -1.054 173.411 174.700 -0.391 0.000 1.030 183 T CA -0.653 61.365 62.100 -0.136 0.000 1.020 183 T CB 1.891 70.731 68.868 -0.046 0.000 1.056 183 T HN 0.276 nan 8.240 nan 0.000 0.480 184 Y N 0.537 120.840 120.300 0.005 0.000 2.485 184 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 184 Y C 0.950 176.848 175.900 -0.002 0.000 0.998 184 Y CA -0.877 57.222 58.100 -0.002 0.000 1.059 184 Y CB 2.287 40.750 38.460 0.006 0.000 1.234 184 Y HN 1.033 nan 8.280 nan 0.000 0.461 185 S N 0.519 116.295 115.700 0.126 0.000 2.713 185 S HA 0.417 4.887 4.470 0.000 0.000 0.277 185 S C -0.389 174.265 174.600 0.090 0.000 1.168 185 S CA -1.049 57.198 58.200 0.078 0.000 0.994 185 S CB 0.525 63.749 63.200 0.040 0.000 1.054 185 S HN 0.725 nan 8.310 nan 0.000 0.555 186 N N -0.337 118.398 118.700 0.059 0.000 2.492 186 N HA 0.274 5.014 4.740 0.000 0.000 0.260 186 N C -0.621 174.919 175.510 0.050 0.000 1.215 186 N CA -0.456 52.624 53.050 0.049 0.000 0.923 186 N CB 0.508 39.015 38.487 0.035 0.000 1.092 186 N HN 0.387 nan 8.380 nan 0.000 0.448 187 V N 1.503 121.444 119.914 0.045 0.000 2.740 187 V HA 0.058 4.178 4.120 0.000 0.000 0.303 187 V C 0.433 176.552 176.094 0.041 0.000 1.054 187 V CA 0.478 62.806 62.300 0.047 0.000 1.106 187 V CB 0.626 32.473 31.823 0.039 0.000 0.957 187 V HN 0.804 nan 8.190 nan 0.000 0.486 188 E N 4.996 125.223 120.200 0.045 0.000 2.408 188 E HA 0.558 4.908 4.350 0.000 0.000 0.275 188 E C -3.138 173.489 176.600 0.045 0.000 0.935 188 E CA -2.527 53.895 56.400 0.038 0.000 0.775 188 E CB 2.433 32.152 29.700 0.031 0.000 1.277 188 E HN 0.336 nan 8.360 nan 0.000 0.455 189 P HA 0.033 nan 4.420 nan 0.000 0.271 189 P C -0.522 176.802 177.300 0.040 0.000 1.216 189 P CA 0.015 63.141 63.100 0.043 0.000 0.771 189 P CB 1.030 32.747 31.700 0.029 0.000 0.864 190 S N 1.511 117.250 115.700 0.066 0.000 2.713 190 S HA 0.256 4.726 4.470 0.000 0.000 0.277 190 S C 0.658 175.237 174.600 -0.035 0.000 1.168 190 S CA -0.413 57.825 58.200 0.063 0.000 0.994 190 S CB 0.583 63.897 63.200 0.191 0.000 1.054 190 S HN 0.296 nan 8.310 nan 0.000 0.555 191 D N -0.266 120.003 120.400 -0.219 0.000 2.355 191 D HA 0.196 4.836 4.640 0.000 0.000 0.218 191 D C -0.514 175.463 176.300 -0.538 0.000 1.004 191 D CA 0.571 54.307 54.000 -0.439 0.000 0.880 191 D CB -0.242 40.163 40.800 -0.659 0.000 0.911 191 D HN 0.417 nan 8.370 nan 0.000 0.528 192 F N 0.242 120.231 119.950 0.066 0.000 2.450 192 F HA 0.388 4.915 4.527 0.000 0.000 0.332 192 F C 0.418 176.303 175.800 0.142 0.000 1.093 192 F CA -1.020 57.045 58.000 0.109 0.000 1.003 192 F CB 1.606 40.661 39.000 0.092 0.000 1.151 192 F HN -0.420 nan 8.300 nan 0.000 0.474 193 V N 2.422 122.559 119.914 0.371 0.000 2.540 193 V HA 0.391 4.511 4.120 0.000 0.000 0.302 193 V C -0.671 175.606 176.094 0.305 0.000 1.035 193 V CA -0.831 61.633 62.300 0.274 0.000 0.873 193 V CB 1.738 33.669 31.823 0.180 0.000 0.992 193 V HN 0.769 nan 8.190 nan 0.000 0.428 194 Q N 2.792 122.697 119.800 0.175 0.000 2.293 194 Q HA 0.641 4.981 4.340 0.000 0.000 0.261 194 Q C -0.272 175.552 176.000 -0.293 0.000 0.960 194 Q CA -0.465 55.286 55.803 -0.087 0.000 0.882 194 Q CB 1.860 30.521 28.738 -0.129 0.000 1.275 194 Q HN 0.950 nan 8.270 nan 0.000 0.445 195 T N -0.125 114.193 114.554 -0.394 0.000 2.938 195 T HA 0.748 5.099 4.350 0.000 0.000 0.285 195 T C -0.646 173.588 174.700 -0.777 0.000 1.028 195 T CA -0.574 61.305 62.100 -0.368 0.000 1.005 195 T CB 0.811 69.613 68.868 -0.110 0.000 1.157 195 T HN 0.370 nan 8.240 nan 0.000 0.550 196 F N 0.464 120.407 119.950 -0.012 0.000 2.569 196 F HA 0.568 5.095 4.527 0.000 0.000 0.312 196 F C 0.796 176.588 175.800 -0.014 0.000 1.109 196 F CA -1.027 56.961 58.000 -0.019 0.000 0.919 196 F CB 2.028 41.017 39.000 -0.017 0.000 1.211 196 F HN 0.911 nan 8.300 nan 0.000 0.446 206 S N 1.872 117.475 115.700 -0.161 0.000 2.422 206 S HA 0.609 5.079 4.470 0.000 0.000 0.283 206 S C 0.741 175.033 174.600 -0.513 0.000 1.163 206 S CA -0.278 57.687 58.200 -0.392 0.000 1.054 206 S CB 0.259 63.242 63.200 -0.362 0.000 0.967 206 S HN 0.758 nan 8.310 nan 0.000 0.499 207 G N 2.973 111.476 108.800 -0.495 0.000 2.454 207 G HA2 0.704 4.664 3.960 0.000 0.000 0.329 207 G HA3 0.704 4.664 3.960 0.000 0.000 0.329 207 G C -1.367 173.091 174.900 -0.737 0.000 1.177 207 G CA -0.580 44.206 45.100 -0.523 0.000 0.951 207 G HN 0.543 nan 8.290 nan 0.000 0.485 208 F N -0.039 119.644 119.950 -0.445 0.000 2.458 208 F HA 0.676 5.203 4.527 0.000 0.000 0.336 208 F C -0.591 174.898 175.800 -0.519 0.000 1.114 208 F CA -0.753 57.079 58.000 -0.280 0.000 0.987 208 F CB 2.122 40.974 39.000 -0.247 0.000 1.130 208 F HN 0.182 nan 8.300 nan 0.000 0.458 209 F N 0.525 120.637 119.950 0.270 0.000 2.556 209 F HA 0.315 4.842 4.527 0.000 0.000 0.314 209 F C -0.082 175.860 175.800 0.236 0.000 1.106 209 F CA -1.166 56.957 58.000 0.204 0.000 0.911 209 F CB 1.846 40.897 39.000 0.085 0.000 1.190 209 F HN 0.380 nan 8.300 nan 0.000 0.448 210 E N 2.684 123.065 120.200 0.302 0.000 2.129 210 E HA 0.495 4.845 4.350 0.000 0.000 0.283 210 E C -1.469 175.159 176.600 0.048 0.000 1.080 210 E CA -0.213 56.204 56.400 0.028 0.000 0.867 210 E CB 0.749 30.419 29.700 -0.050 0.000 1.056 210 E HN 0.455 nan 8.360 nan 0.000 0.404 211 V N 6.674 126.592 119.914 0.006 0.000 2.540 211 V HA 0.319 4.439 4.120 0.000 0.000 0.302 211 V C -2.183 173.894 176.094 -0.028 0.000 1.035 211 V CA -2.180 60.130 62.300 0.015 0.000 0.873 211 V CB 1.619 33.469 31.823 0.045 0.000 0.992 211 V HN 0.766 nan 8.190 nan 0.000 0.428 212 P HA 0.044 nan 4.420 nan 0.000 0.264 212 P C 0.740 178.026 177.300 -0.023 0.000 1.179 212 P CA -0.029 63.054 63.100 -0.029 0.000 0.763 212 P CB 0.519 32.208 31.700 -0.019 0.000 0.806 213 K N 2.640 123.024 120.400 -0.027 0.000 2.160 213 K HA -0.168 4.152 4.320 0.000 0.000 0.206 213 K C 1.091 177.687 176.600 -0.006 0.000 1.047 213 K CA 1.638 57.916 56.287 -0.016 0.000 0.930 213 K CB -0.713 31.777 32.500 -0.017 0.000 0.720 213 K HN 0.593 nan 8.250 nan 0.000 0.450 214 N N 0.780 119.475 118.700 -0.008 0.000 2.314 214 N HA -0.012 4.728 4.740 0.000 0.000 0.200 214 N C -0.099 175.409 175.510 -0.004 0.000 1.135 214 N CA 0.134 53.182 53.050 -0.004 0.000 0.835 214 N CB 0.227 38.711 38.487 -0.005 0.000 0.989 214 N HN 0.200 nan 8.380 nan 0.000 0.478 215 E N -1.332 118.865 120.200 -0.004 0.000 2.393 215 E HA 0.543 4.893 4.350 0.000 0.000 0.265 215 E C -1.028 175.572 176.600 -0.001 0.000 0.941 215 E CA -0.815 55.582 56.400 -0.006 0.000 0.801 215 E CB 2.121 31.815 29.700 -0.010 0.000 1.313 215 E HN 0.064 nan 8.360 nan 0.000 0.435 216 T N -0.433 114.117 114.554 -0.007 0.000 2.626 216 T HA 0.506 4.856 4.350 0.000 0.000 0.299 216 T C -1.759 172.923 174.700 -0.030 0.000 1.181 216 T CA -0.650 61.449 62.100 -0.003 0.000 1.053 216 T CB 1.210 70.083 68.868 0.008 0.000 1.566 216 T HN 0.276 nan 8.240 nan 0.000 0.486 217 K N 1.342 121.722 120.400 -0.034 0.000 2.502 217 K HA 0.352 4.672 4.320 0.000 0.000 0.257 217 K C -1.170 175.402 176.600 -0.048 0.000 0.938 217 K CA -0.807 55.429 56.287 -0.084 0.000 0.819 217 K CB 2.252 34.647 32.500 -0.173 0.000 1.333 217 K HN 0.706 nan 8.250 nan 0.000 0.434 218 E N 2.439 122.605 120.200 -0.057 0.000 2.465 218 E HA -0.097 4.253 4.350 0.000 0.000 0.260 218 E C -0.450 176.152 176.600 0.003 0.000 0.980 218 E CA 0.298 56.684 56.400 -0.024 0.000 0.927 218 E CB 0.192 29.873 29.700 -0.032 0.000 0.934 218 E HN 0.504 nan 8.360 nan 0.000 0.459 219 N N 1.980 120.706 118.700 0.043 0.000 2.735 219 N HA -0.155 4.585 4.740 0.000 0.000 0.248 219 N C -0.619 175.010 175.510 0.198 0.000 1.083 219 N CA 1.227 54.344 53.050 0.111 0.000 0.703 219 N CB -1.272 37.281 38.487 0.110 0.000 1.005 219 N HN 0.586 nan 8.380 nan 0.000 0.550 220 G N -0.454 108.428 108.800 0.137 0.000 2.533 220 G HA2 0.755 4.715 3.960 0.000 0.000 0.304 220 G HA3 0.755 4.715 3.960 0.000 0.000 0.304 220 G C -0.899 174.108 174.900 0.179 0.000 1.263 220 G CA -0.551 44.637 45.100 0.147 0.000 0.964 220 G HN 0.175 nan 8.290 nan 0.000 0.479 221 I N -0.233 120.464 120.570 0.212 0.000 2.533 221 I HA 0.546 4.716 4.170 0.000 0.000 0.290 221 I C 0.064 176.283 176.117 0.170 0.000 1.056 221 I CA -1.199 60.216 61.300 0.192 0.000 1.057 221 I CB 2.023 40.173 38.000 0.250 0.000 1.240 221 I HN 0.514 nan 8.210 nan 0.000 0.423 222 R N 7.173 127.755 120.500 0.136 0.000 2.389 222 R HA 0.483 4.823 4.340 0.000 0.000 0.295 222 R C -1.034 175.359 176.300 0.154 0.000 1.075 222 R CA -0.412 55.771 56.100 0.138 0.000 1.005 222 R CB 0.492 30.850 30.300 0.096 0.000 0.987 222 R HN 0.702 nan 8.270 nan 0.000 0.452 223 L N 2.681 124.019 121.223 0.192 0.000 2.418 223 L HA 0.247 4.587 4.340 0.000 0.000 0.265 223 L C 0.285 177.244 176.870 0.149 0.000 1.143 223 L CA -0.355 54.596 54.840 0.185 0.000 0.809 223 L CB 1.548 43.739 42.059 0.221 0.000 1.124 223 L HN 0.697 nan 8.230 nan 0.000 0.456 224 S N 0.799 116.574 115.700 0.125 0.000 2.654 224 S HA 0.407 4.877 4.470 0.000 0.000 0.283 224 S C -0.441 174.222 174.600 0.105 0.000 1.180 224 S CA -0.663 57.597 58.200 0.101 0.000 1.021 224 S CB 1.999 65.249 63.200 0.082 0.000 1.018 224 S HN 0.585 nan 8.310 nan 0.000 0.532 225 E N 0.941 121.196 120.200 0.091 0.000 2.317 225 E HA 0.628 4.978 4.350 0.000 0.000 0.270 225 E C -0.923 175.722 176.600 0.074 0.000 0.885 225 E CA -0.861 55.593 56.400 0.089 0.000 0.760 225 E CB 1.276 31.032 29.700 0.094 0.000 1.227 225 E HN 0.748 nan 8.360 nan 0.000 0.434 226 R N 1.776 122.321 120.500 0.075 0.000 2.733 226 R HA 0.458 4.798 4.340 0.000 0.000 0.272 226 R C -1.415 174.911 176.300 0.043 0.000 1.029 226 R CA -1.076 55.068 56.100 0.073 0.000 0.888 226 R CB 1.085 31.452 30.300 0.112 0.000 1.251 226 R HN 0.259 nan 8.270 nan 0.000 0.464 227 K N 0.721 121.131 120.400 0.016 0.000 2.130 227 K HA 0.221 4.541 4.320 0.000 0.000 0.268 227 K C -0.962 175.548 176.600 -0.151 0.000 0.983 227 K CA -0.590 55.650 56.287 -0.078 0.000 0.893 227 K CB 1.743 34.208 32.500 -0.057 0.000 1.066 227 K HN 0.557 nan 8.250 nan 0.000 0.450 228 E N 1.770 121.743 120.200 -0.378 0.000 2.210 228 E HA 0.238 4.588 4.350 0.000 0.000 0.266 228 E C -1.354 174.989 176.600 -0.429 0.000 0.883 228 E CA -0.627 55.436 56.400 -0.562 0.000 0.761 228 E CB 1.618 31.037 29.700 -0.468 0.000 1.156 228 E HN 0.387 nan 8.360 nan 0.000 0.412 229 T N 5.233 119.562 114.554 -0.376 0.000 2.791 229 T HA 0.345 4.696 4.350 0.000 0.000 0.288 229 T C -0.251 174.374 174.700 -0.126 0.000 0.999 229 T CA -0.518 61.480 62.100 -0.171 0.000 0.952 229 T CB 0.334 69.127 68.868 -0.126 0.000 0.938 229 T HN 0.392 nan 8.240 nan 0.000 0.444 230 L N 3.982 125.194 121.223 -0.018 0.000 2.287 230 L HA 0.507 4.847 4.340 0.000 0.000 0.280 230 L C 1.430 178.308 176.870 0.013 0.000 1.055 230 L CA -0.278 54.571 54.840 0.015 0.000 0.863 230 L CB 0.036 42.138 42.059 0.072 0.000 1.245 230 L HN 0.991 nan 8.230 nan 0.000 0.432 231 G N 3.685 112.486 108.800 0.001 0.000 2.846 231 G HA2 -0.432 3.528 3.960 0.000 0.000 0.317 231 G HA3 -0.432 3.528 3.960 0.000 0.000 0.317 231 G C 0.403 175.302 174.900 -0.001 0.000 1.210 231 G CA 0.747 45.851 45.100 0.005 0.000 0.972 231 G HN 0.849 nan 8.290 nan 0.000 0.567 232 D N -0.348 120.054 120.400 0.003 0.000 2.469 232 D HA 0.446 5.086 4.640 0.000 0.000 0.215 232 D C 0.350 176.647 176.300 -0.005 0.000 1.154 232 D CA 0.146 54.145 54.000 -0.003 0.000 0.832 232 D CB 0.754 41.553 40.800 -0.002 0.000 1.008 232 D HN 0.584 nan 8.370 nan 0.000 0.506 233 V N 1.062 120.980 119.914 0.006 0.000 2.347 233 V HA 0.413 4.533 4.120 0.000 0.000 0.280 233 V C 0.038 176.166 176.094 0.055 0.000 1.021 233 V CA -0.459 61.851 62.300 0.016 0.000 0.847 233 V CB 1.485 33.322 31.823 0.024 0.000 0.990 233 V HN 0.138 nan 8.190 nan 0.000 0.444 234 T N 5.134 119.718 114.554 0.051 0.000 2.824 234 T HA 0.721 5.072 4.350 0.000 0.000 0.280 234 T C -0.528 174.278 174.700 0.177 0.000 0.995 234 T CA -0.365 61.771 62.100 0.060 0.000 1.009 234 T CB 0.966 69.855 68.868 0.035 0.000 0.955 234 T HN 1.054 nan 8.240 nan 0.000 0.452 235 H N 0.067 119.174 119.070 0.062 0.000 2.960 235 H HA 0.732 5.288 4.556 0.000 0.000 0.323 235 H C -1.011 174.355 175.328 0.063 0.000 1.326 235 H CA -1.319 54.787 56.048 0.096 0.000 1.124 235 H CB 1.121 30.929 29.762 0.078 0.000 1.853 235 H HN 0.385 nan 8.280 nan 0.000 0.536 236 R N 0.403 120.934 120.500 0.051 0.000 2.643 236 R HA 0.653 4.993 4.340 0.000 0.000 0.272 236 R C -0.399 175.963 176.300 0.103 0.000 0.995 236 R CA -0.766 55.334 56.100 -0.000 0.000 1.032 236 R CB 1.602 31.932 30.300 0.050 0.000 1.126 236 R HN 0.714 nan 8.270 nan 0.000 0.505 237 I N -1.787 118.824 120.570 0.069 0.000 2.969 237 I HA 0.530 4.700 4.170 0.000 0.000 0.307 237 I C -1.239 174.934 176.117 0.094 0.000 1.149 237 I CA -1.229 60.145 61.300 0.124 0.000 1.008 237 I CB 1.970 40.075 38.000 0.175 0.000 1.232 237 I HN 0.317 nan 8.210 nan 0.000 0.435 238 L N 2.445 123.713 121.223 0.075 0.000 2.346 238 L HA 0.731 5.071 4.340 0.000 0.000 0.274 238 L C -0.350 176.577 176.870 0.095 0.000 1.007 238 L CA -0.530 54.355 54.840 0.075 0.000 0.818 238 L CB 2.307 44.378 42.059 0.020 0.000 1.284 238 L HN 0.861 nan 8.230 nan 0.000 0.424 239 T N -1.093 113.528 114.554 0.112 0.000 2.900 239 T HA 0.612 4.962 4.350 0.000 0.000 0.295 239 T C -0.636 174.145 174.700 0.135 0.000 1.044 239 T CA -0.732 61.443 62.100 0.125 0.000 0.995 239 T CB 2.026 70.963 68.868 0.114 0.000 1.072 239 T HN 0.137 nan 8.240 nan 0.000 0.473 240 V N 4.321 124.326 119.914 0.151 0.000 2.348 240 V HA 0.289 4.409 4.120 0.000 0.000 0.270 240 V C -1.492 174.681 176.094 0.132 0.000 1.037 240 V CA -1.810 60.590 62.300 0.167 0.000 0.872 240 V CB 1.002 32.949 31.823 0.207 0.000 1.002 240 V HN 0.769 nan 8.190 nan 0.000 0.464 241 P HA -0.158 nan 4.420 nan 0.000 0.217 241 P C 1.344 178.687 177.300 0.072 0.000 1.148 241 P CA 1.335 64.484 63.100 0.083 0.000 0.828 241 P CB 0.112 31.857 31.700 0.075 0.000 0.783 242 I N -5.668 114.952 120.570 0.083 0.000 3.793 242 I HA 0.383 4.553 4.170 0.000 0.000 0.315 242 I C 0.716 176.865 176.117 0.054 0.000 1.275 242 I CA -0.381 60.951 61.300 0.054 0.000 1.214 242 I CB -0.191 37.830 38.000 0.036 0.000 1.018 242 I HN -0.249 nan 8.210 nan 0.000 0.439 243 A N 1.280 124.153 122.820 0.089 0.000 2.294 243 A HA 0.751 5.071 4.320 0.000 0.000 0.330 243 A C -0.452 177.191 177.584 0.099 0.000 1.133 243 A CA -0.398 51.699 52.037 0.099 0.000 0.836 243 A CB 1.251 20.337 19.000 0.144 0.000 1.190 243 A HN 0.505 nan 8.150 nan 0.000 0.492 244 Q N 0.528 120.391 119.800 0.105 0.000 2.378 244 Q HA 0.273 4.613 4.340 0.000 0.000 0.262 244 Q C -1.855 174.227 176.000 0.137 0.000 0.978 244 Q CA -0.718 55.151 55.803 0.112 0.000 0.918 244 Q CB 1.511 30.286 28.738 0.062 0.000 1.415 244 Q HN 0.764 nan 8.270 nan 0.000 0.409 245 D N 2.776 123.298 120.400 0.203 0.000 2.443 245 D HA 0.040 4.680 4.640 0.000 0.000 0.239 245 D C -0.654 175.679 176.300 0.055 0.000 1.136 245 D CA 0.534 54.674 54.000 0.233 0.000 0.879 245 D CB 0.849 41.888 40.800 0.398 0.000 1.195 245 D HN 0.349 nan 8.370 nan 0.000 0.443 246 Q N 0.891 120.716 119.800 0.043 0.000 2.421 246 Q HA 0.177 4.517 4.340 0.000 0.000 0.242 246 Q C 1.308 177.166 176.000 -0.236 0.000 1.024 246 Q CA -0.461 55.313 55.803 -0.048 0.000 0.891 246 Q CB 1.371 30.122 28.738 0.022 0.000 1.222 246 Q HN 0.382 nan 8.270 nan 0.000 0.483 247 V N 0.325 119.971 119.914 -0.446 0.000 2.546 247 V HA -0.175 3.945 4.120 0.000 0.000 0.254 247 V C 1.566 177.427 176.094 -0.388 0.000 1.076 247 V CA 2.163 63.965 62.300 -0.830 0.000 1.087 247 V CB -0.884 30.645 31.823 -0.491 0.000 0.674 247 V HN 0.783 nan 8.190 nan 0.000 0.470 248 G N -0.763 107.941 108.800 -0.161 0.000 2.625 248 G HA2 -0.063 3.898 3.960 0.000 0.000 0.214 248 G HA3 -0.063 3.898 3.960 0.000 0.000 0.214 248 G C 1.298 176.227 174.900 0.048 0.000 1.132 248 G CA 0.767 45.844 45.100 -0.038 0.000 0.782 248 G HN 0.449 nan 8.290 nan 0.000 0.538 249 M N -0.291 119.357 119.600 0.081 0.000 2.441 249 M HA 0.300 4.780 4.480 0.000 0.000 0.244 249 M C 0.034 176.599 176.300 0.441 0.000 1.122 249 M CA -0.319 55.138 55.300 0.262 0.000 1.041 249 M CB -0.179 32.617 32.600 0.325 0.000 1.438 249 M HN 0.048 nan 8.290 nan 0.000 0.484 250 Y N 0.289 120.694 120.300 0.173 0.000 2.385 250 Y HA -0.003 4.547 4.550 0.000 0.000 0.346 250 Y C 0.343 176.366 175.900 0.205 0.000 1.270 250 Y CA -1.200 56.961 58.100 0.100 0.000 1.472 250 Y CB -0.356 38.178 38.460 0.123 0.000 1.354 250 Y HN 0.111 nan 8.280 nan 0.000 0.611 251 Y N 2.419 122.910 120.300 0.318 0.000 2.359 251 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 251 Y C -0.208 175.902 175.900 0.351 0.000 1.058 251 Y CA -0.845 57.415 58.100 0.267 0.000 1.244 251 Y CB 0.427 38.977 38.460 0.150 0.000 1.187 251 Y HN 0.571 nan 8.280 nan 0.000 0.510 252 Q N 6.104 125.623 119.800 -0.469 0.000 2.325 252 Q HA 0.242 4.582 4.340 0.000 0.000 0.262 252 Q C -1.093 174.459 176.000 -0.747 0.000 0.968 252 Q CA -0.823 54.702 55.803 -0.463 0.000 0.877 252 Q CB 1.128 29.749 28.738 -0.194 0.000 1.253 252 Q HN 0.867 nan 8.270 nan 0.000 0.448 253 Q N 4.817 124.274 119.800 -0.572 0.000 2.304 253 Q HA 0.285 4.625 4.340 0.000 0.000 0.260 253 Q C -2.199 173.754 176.000 -0.078 0.000 0.965 253 Q CA -1.841 53.836 55.803 -0.210 0.000 0.898 253 Q CB 0.785 29.625 28.738 0.170 0.000 1.196 253 Q HN 0.418 nan 8.270 nan 0.000 0.402 254 P HA -0.035 nan 4.420 nan 0.000 0.261 254 P C 0.171 177.477 177.300 0.009 0.000 1.183 254 P CA 1.382 64.493 63.100 0.017 0.000 0.761 254 P CB 0.487 32.224 31.700 0.062 0.000 0.785 255 G N 1.435 110.226 108.800 -0.015 0.000 2.217 255 G HA2 -0.188 3.773 3.960 0.000 0.000 0.246 255 G HA3 -0.188 3.773 3.960 0.000 0.000 0.246 255 G C 0.079 174.955 174.900 -0.040 0.000 0.990 255 G CA -0.315 44.774 45.100 -0.019 0.000 0.627 255 G HN 0.521 nan 8.290 nan 0.000 0.522 256 Q N 0.419 120.179 119.800 -0.066 0.000 2.257 256 Q HA 0.580 4.920 4.340 0.000 0.000 0.262 256 Q C 0.441 176.352 176.000 -0.148 0.000 0.997 256 Q CA -0.442 55.295 55.803 -0.109 0.000 0.873 256 Q CB 1.156 29.811 28.738 -0.139 0.000 1.312 256 Q HN 0.652 nan 8.270 nan 0.000 0.450 257 Q N 0.301 120.005 119.800 -0.161 0.000 2.316 257 Q HA 0.399 4.739 4.340 0.000 0.000 0.215 257 Q C -0.031 175.824 176.000 -0.242 0.000 1.020 257 Q CA -0.560 55.147 55.803 -0.160 0.000 0.970 257 Q CB 0.711 29.374 28.738 -0.125 0.000 1.187 257 Q HN 0.422 nan 8.270 nan 0.000 0.546 258 L N 0.683 121.791 121.223 -0.192 0.000 2.483 258 L HA 0.024 4.364 4.340 0.000 0.000 0.276 258 L C 0.801 177.507 176.870 -0.273 0.000 1.213 258 L CA 0.589 55.311 54.840 -0.197 0.000 0.843 258 L CB 0.116 42.120 42.059 -0.091 0.000 1.107 258 L HN 1.025 nan 8.230 nan 0.000 0.487 259 A N 1.759 124.339 122.820 -0.400 0.000 3.021 259 A HA -0.169 4.151 4.320 0.000 0.000 0.257 259 A C 0.460 177.507 177.584 -0.896 0.000 1.277 259 A CA 1.307 53.028 52.037 -0.526 0.000 1.012 259 A CB -2.199 16.838 19.000 0.062 0.000 1.147 259 A HN 0.693 nan 8.150 nan 0.000 0.861 260 T N 0.292 114.168 114.554 -1.131 0.000 2.881 260 T HA 0.605 4.955 4.350 0.000 0.000 0.290 260 T C -0.699 173.544 174.700 -0.761 0.000 1.000 260 T CA -0.330 61.375 62.100 -0.657 0.000 0.978 260 T CB 1.287 69.965 68.868 -0.316 0.000 0.997 260 T HN 0.559 nan 8.240 nan 0.000 0.443 261 W N 2.436 123.698 121.300 -0.063 0.000 3.032 261 W HA 0.590 5.250 4.660 0.000 0.000 0.335 261 W C -1.150 175.402 176.519 0.055 0.000 1.154 261 W CA -1.023 56.359 57.345 0.062 0.000 1.204 261 W CB 1.506 31.011 29.460 0.075 0.000 1.416 261 W HN 0.386 nan 8.180 nan 0.000 0.521 262 I N 2.728 123.514 120.570 0.359 0.000 2.382 262 I HA 0.170 4.340 4.170 0.000 0.000 0.286 262 I C 0.056 176.155 176.117 -0.030 0.000 1.002 262 I CA -0.975 60.398 61.300 0.122 0.000 1.135 262 I CB 1.586 39.613 38.000 0.046 0.000 1.288 262 I HN -0.126 nan 8.210 nan 0.000 0.448 263 V N 8.475 128.320 119.914 -0.114 0.000 2.479 263 V HA 0.107 4.227 4.120 0.000 0.000 0.281 263 V C -1.997 173.801 176.094 -0.493 0.000 1.031 263 V CA -1.165 60.865 62.300 -0.449 0.000 1.038 263 V CB 0.107 31.828 31.823 -0.171 0.000 0.981 263 V HN 0.555 nan 8.190 nan 0.000 0.478 264 P HA 0.183 nan 4.420 nan 0.000 0.270 264 P C -2.481 174.632 177.300 -0.311 0.000 1.223 264 P CA -1.162 61.692 63.100 -0.410 0.000 0.785 264 P CB -0.141 31.318 31.700 -0.401 0.000 0.923 265 P HA -0.012 nan 4.420 nan 0.000 0.269 265 P C 0.676 177.859 177.300 -0.195 0.000 1.209 265 P CA 0.728 63.715 63.100 -0.189 0.000 0.776 265 P CB 0.131 31.755 31.700 -0.127 0.000 0.876 266 G N 0.715 109.385 108.800 -0.216 0.000 2.258 266 G HA2 -0.276 3.684 3.960 0.000 0.000 0.274 266 G HA3 -0.276 3.684 3.960 0.000 0.000 0.274 266 G C 0.011 174.799 174.900 -0.187 0.000 1.021 266 G CA 0.428 45.427 45.100 -0.167 0.000 0.798 266 G HN 0.696 nan 8.290 nan 0.000 0.507 267 Q N -1.791 117.778 119.800 -0.384 0.000 2.495 267 Q HA 0.762 5.102 4.340 0.000 0.000 0.287 267 Q C -1.196 174.473 176.000 -0.551 0.000 1.078 267 Q CA -1.002 54.638 55.803 -0.271 0.000 0.793 267 Q CB 1.714 30.349 28.738 -0.172 0.000 1.459 267 Q HN 0.274 nan 8.270 nan 0.000 0.422 268 Y N -0.143 120.182 120.300 0.043 0.000 2.545 268 Y HA 0.502 5.052 4.550 0.000 0.000 0.348 268 Y C -1.232 174.764 175.900 0.160 0.000 1.002 268 Y CA -0.838 57.303 58.100 0.068 0.000 1.039 268 Y CB 1.450 39.887 38.460 -0.039 0.000 1.271 268 Y HN 0.539 nan 8.280 nan 0.000 0.467 269 F N 4.361 124.404 119.950 0.155 0.000 2.385 269 F HA 0.561 5.088 4.527 0.000 0.000 0.360 269 F C -0.913 174.811 175.800 -0.126 0.000 1.122 269 F CA -0.820 57.164 58.000 -0.026 0.000 1.090 269 F CB 0.521 39.502 39.000 -0.031 0.000 1.150 269 F HN 0.276 nan 8.300 nan 0.000 0.472 270 M N 7.304 126.555 119.600 -0.582 0.000 2.404 270 M HA 0.498 4.978 4.480 0.000 0.000 0.338 270 M C -0.834 175.169 176.300 -0.496 0.000 1.150 270 M CA -0.312 54.757 55.300 -0.384 0.000 1.016 270 M CB 1.868 34.288 32.600 -0.301 0.000 1.672 270 M HN 0.618 nan 8.290 nan 0.000 0.448 271 M N 0.705 120.170 119.600 -0.224 0.000 2.421 271 M HA 0.520 5.000 4.480 0.000 0.000 0.287 271 M C 0.025 176.269 176.300 -0.093 0.000 1.183 271 M CA -0.632 54.543 55.300 -0.208 0.000 0.916 271 M CB 2.835 35.346 32.600 -0.147 0.000 1.701 271 M HN 0.827 nan 8.290 nan 0.000 0.470 272 G N 0.489 109.239 108.800 -0.083 0.000 2.448 272 G HA2 0.260 4.220 3.960 0.000 0.000 0.285 272 G HA3 0.260 4.220 3.960 0.000 0.000 0.285 272 G C -0.019 174.866 174.900 -0.026 0.000 1.176 272 G CA -0.385 44.680 45.100 -0.057 0.000 0.852 272 G HN 0.774 nan 8.290 nan 0.000 0.530 273 D N -0.098 120.288 120.400 -0.023 0.000 2.219 273 D HA -0.096 4.544 4.640 0.000 0.000 0.205 273 D C 0.985 177.298 176.300 0.021 0.000 0.970 273 D CA 0.733 54.762 54.000 0.047 0.000 0.851 273 D CB 0.209 41.039 40.800 0.050 0.000 0.943 273 D HN 0.318 nan 8.370 nan 0.000 0.488 274 N N 1.431 120.099 118.700 -0.054 0.000 2.968 274 N HA 0.006 4.747 4.740 0.000 0.000 0.271 274 N C 0.836 176.348 175.510 0.004 0.000 1.174 274 N CA -0.134 52.871 53.050 -0.075 0.000 1.096 274 N CB 0.061 38.422 38.487 -0.210 0.000 1.403 274 N HN -0.121 nan 8.380 nan 0.000 0.522 275 R N 0.518 121.055 120.500 0.062 0.000 2.170 275 R HA -0.103 4.237 4.340 0.000 0.000 0.242 275 R C 0.003 176.385 176.300 0.137 0.000 1.145 275 R CA 1.063 57.223 56.100 0.100 0.000 0.984 275 R CB 0.107 30.510 30.300 0.171 0.000 0.869 275 R HN 0.527 nan 8.270 nan 0.000 0.455 276 D N -0.405 120.083 120.400 0.146 0.000 2.369 276 D HA 0.062 4.702 4.640 0.000 0.000 0.211 276 D C -0.020 176.373 176.300 0.156 0.000 1.077 276 D CA 0.133 54.240 54.000 0.178 0.000 0.842 276 D CB 0.311 41.224 40.800 0.188 0.000 0.947 276 D HN 0.105 nan 8.370 nan 0.000 0.509 277 N N 0.546 119.315 118.700 0.115 0.000 2.642 277 N HA 0.046 4.786 4.740 0.000 0.000 0.308 277 N C -1.099 174.427 175.510 0.028 0.000 1.914 277 N CA 0.046 53.159 53.050 0.104 0.000 0.893 277 N CB 1.464 40.066 38.487 0.192 0.000 1.322 277 N HN -0.175 nan 8.380 nan 0.000 0.490 278 S N 0.240 115.956 115.700 0.026 0.000 2.750 278 S HA 0.545 5.015 4.470 0.000 0.000 0.276 278 S C -0.999 173.619 174.600 0.031 0.000 1.165 278 S CA -0.450 57.745 58.200 -0.008 0.000 1.047 278 S CB 0.809 63.993 63.200 -0.025 0.000 1.056 278 S HN 0.290 nan 8.310 nan 0.000 0.481 279 A N 4.589 127.427 122.820 0.031 0.000 2.666 279 A HA 0.575 4.895 4.320 0.000 0.000 0.312 279 A C 0.101 177.850 177.584 0.275 0.000 1.471 279 A CA -0.266 51.854 52.037 0.139 0.000 1.134 279 A CB -0.511 18.596 19.000 0.179 0.000 1.129 279 A HN 0.889 nan 8.150 nan 0.000 0.539 280 D N 0.424 120.768 120.400 -0.092 0.000 2.808 280 D HA 0.331 4.971 4.640 0.000 0.000 0.249 280 D C 0.986 176.227 176.300 -1.764 0.000 1.151 280 D CA 0.024 53.626 54.000 -0.664 0.000 1.089 280 D CB -0.222 40.316 40.800 -0.436 0.000 1.295 280 D HN 0.052 nan 8.370 nan 0.000 0.631 281 S N -1.171 113.346 115.700 -1.971 0.000 2.440 281 S HA -0.151 4.319 4.470 0.000 0.000 0.240 281 S C 1.711 175.301 174.600 -1.684 0.000 1.014 281 S CA 0.959 57.869 58.200 -2.150 0.000 0.980 281 S CB -0.426 61.232 63.200 -2.569 0.000 0.775 281 S HN 0.324 nan 8.310 nan 0.000 0.499 282 R N -0.487 119.165 120.500 -1.414 0.000 2.127 282 R HA -0.102 4.238 4.340 0.000 0.000 0.238 282 R C 1.467 177.257 176.300 -0.849 0.000 1.134 282 R CA 1.524 56.882 56.100 -1.236 0.000 0.975 282 R CB -0.229 29.283 30.300 -1.313 0.000 0.865 282 R HN 0.505 nan 8.270 nan 0.000 0.447 283 Y N -1.791 118.269 120.300 -0.399 0.000 2.524 283 Y HA 0.025 4.575 4.550 0.000 0.000 0.270 283 Y C 1.559 177.516 175.900 0.094 0.000 1.094 283 Y CA 0.039 58.125 58.100 -0.024 0.000 1.276 283 Y CB 0.347 38.840 38.460 0.056 0.000 1.130 283 Y HN 0.224 nan 8.280 nan 0.000 0.536 284 W N -0.860 120.468 121.300 0.046 0.000 2.499 284 W HA 0.665 5.326 4.660 0.000 0.000 0.362 284 W C 0.348 176.615 176.519 -0.419 0.000 0.945 284 W CA -0.081 57.224 57.345 -0.066 0.000 1.721 284 W CB -0.197 29.309 29.460 0.076 0.000 1.156 284 W HN 0.160 nan 8.180 nan 0.000 0.547 285 G N 2.423 110.885 108.800 -0.563 0.000 2.568 285 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 285 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 285 G C -0.852 173.576 174.900 -0.786 0.000 1.321 285 G CA -0.400 44.079 45.100 -1.034 0.000 0.893 285 G HN 0.123 nan 8.290 nan 0.000 0.569 286 F N -0.612 119.253 119.950 -0.143 0.000 2.370 286 F HA 0.616 5.143 4.527 0.000 0.000 0.319 286 F C 0.985 176.811 175.800 0.043 0.000 1.129 286 F CA -0.822 57.146 58.000 -0.052 0.000 1.109 286 F CB 1.374 40.369 39.000 -0.008 0.000 1.262 286 F HN 0.283 nan 8.300 nan 0.000 0.534 287 V N 2.546 122.588 119.914 0.212 0.000 2.347 287 V HA 0.329 4.449 4.120 0.000 0.000 0.280 287 V C -2.326 173.857 176.094 0.148 0.000 1.021 287 V CA -2.059 60.288 62.300 0.078 0.000 0.847 287 V CB 1.183 32.875 31.823 -0.218 0.000 0.990 287 V HN 0.480 nan 8.190 nan 0.000 0.444 288 P HA 0.193 nan 4.420 nan 0.000 0.271 288 P C 0.844 178.225 177.300 0.134 0.000 1.216 288 P CA -0.162 62.997 63.100 0.099 0.000 0.776 288 P CB 0.979 32.709 31.700 0.052 0.000 0.881 289 E N 2.464 122.764 120.200 0.166 0.000 2.169 289 E HA -0.302 4.048 4.350 0.000 0.000 0.202 289 E C 1.813 178.463 176.600 0.082 0.000 1.016 289 E CA 1.966 58.469 56.400 0.172 0.000 0.817 289 E CB -0.381 29.405 29.700 0.142 0.000 0.736 289 E HN 0.529 nan 8.360 nan 0.000 0.462 290 A N 0.438 123.300 122.820 0.070 0.000 2.067 290 A HA -0.155 4.165 4.320 0.000 0.000 0.219 290 A C 1.606 179.235 177.584 0.075 0.000 1.158 290 A CA 1.442 53.516 52.037 0.061 0.000 0.661 290 A CB -0.310 18.715 19.000 0.042 0.000 0.801 290 A HN 0.208 nan 8.150 nan 0.000 0.452 291 N N -0.397 118.354 118.700 0.085 0.000 2.467 291 N HA 0.149 4.889 4.740 0.000 0.000 0.184 291 N C -0.018 175.600 175.510 0.181 0.000 1.106 291 N CA 0.138 53.257 53.050 0.116 0.000 0.892 291 N CB -0.195 38.362 38.487 0.116 0.000 0.969 291 N HN 0.455 nan 8.380 nan 0.000 0.454 292 L N 0.456 121.771 121.223 0.153 0.000 2.410 292 L HA 0.102 4.442 4.340 0.000 0.000 0.273 292 L C 1.064 178.121 176.870 0.312 0.000 1.152 292 L CA -0.326 54.646 54.840 0.220 0.000 0.855 292 L CB 1.043 43.110 42.059 0.012 0.000 1.129 292 L HN -0.059 nan 8.230 nan 0.000 0.463 293 V N 2.033 122.135 119.914 0.314 0.000 2.627 293 V HA 0.396 4.517 4.120 0.000 0.000 0.239 293 V C 0.903 177.054 176.094 0.095 0.000 1.077 293 V CA 1.076 63.499 62.300 0.206 0.000 1.103 293 V CB 0.542 32.440 31.823 0.126 0.000 0.802 293 V HN 0.980 nan 8.190 nan 0.000 0.482 294 G N -0.538 108.184 108.800 -0.129 0.000 2.428 294 G HA2 0.495 4.455 3.960 0.000 0.000 0.304 294 G HA3 0.495 4.455 3.960 0.000 0.000 0.304 294 G C -1.608 172.818 174.900 -0.790 0.000 1.303 294 G CA -0.766 43.831 45.100 -0.838 0.000 0.825 294 G HN 0.143 nan 8.290 nan 0.000 0.484 295 R N -0.122 119.882 120.500 -0.826 0.000 2.514 295 R HA 0.694 5.034 4.340 0.000 0.000 0.301 295 R C 0.072 176.235 176.300 -0.228 0.000 0.962 295 R CA -0.315 55.548 56.100 -0.395 0.000 0.882 295 R CB 1.501 31.599 30.300 -0.335 0.000 1.143 295 R HN 0.871 nan 8.270 nan 0.000 0.452 296 A N 2.323 125.061 122.820 -0.136 0.000 2.409 296 A HA 0.207 4.527 4.320 0.000 0.000 0.267 296 A C 0.848 178.414 177.584 -0.031 0.000 1.127 296 A CA -0.029 51.968 52.037 -0.067 0.000 0.795 296 A CB 0.533 19.496 19.000 -0.062 0.000 1.061 296 A HN 0.946 nan 8.150 nan 0.000 0.502 297 T N -1.180 113.387 114.554 0.022 0.000 2.959 297 T HA 0.601 4.951 4.350 0.000 0.000 0.254 297 T C 0.358 175.092 174.700 0.057 0.000 1.003 297 T CA 0.728 62.845 62.100 0.029 0.000 0.950 297 T CB 0.008 68.905 68.868 0.049 0.000 1.090 297 T HN 2.010 nan 8.240 nan 0.000 0.503 298 A N 0.416 123.292 122.820 0.093 0.000 2.567 298 A HA 0.663 4.983 4.320 0.000 0.000 0.291 298 A C -1.954 175.714 177.584 0.140 0.000 1.048 298 A CA -0.985 51.116 52.037 0.107 0.000 0.661 298 A CB 0.469 19.535 19.000 0.110 0.000 1.288 298 A HN 0.333 nan 8.150 nan 0.000 0.424 299 I N 2.285 122.913 120.570 0.097 0.000 2.330 299 I HA 0.252 4.422 4.170 0.000 0.000 0.289 299 I C 0.774 176.940 176.117 0.082 0.000 1.001 299 I CA -0.342 60.980 61.300 0.038 0.000 1.193 299 I CB 1.089 39.072 38.000 -0.027 0.000 1.345 299 I HN 0.911 nan 8.210 nan 0.000 0.461 300 W N 5.980 127.305 121.300 0.041 0.000 3.220 300 W HA 0.431 5.091 4.660 0.000 0.000 0.328 300 W C -0.452 176.045 176.519 -0.036 0.000 1.205 300 W CA -0.242 57.104 57.345 0.002 0.000 1.773 300 W CB 0.207 29.668 29.460 0.003 0.000 1.086 300 W HN 0.478 nan 8.180 nan 0.000 0.622 301 M N 1.469 120.756 119.600 -0.521 0.000 2.755 301 M HA 0.455 4.935 4.480 0.000 0.000 0.276 301 M C -1.873 174.164 176.300 -0.438 0.000 1.129 301 M CA -0.772 54.178 55.300 -0.584 0.000 0.832 301 M CB 1.907 33.907 32.600 -1.000 0.000 1.700 301 M HN -0.153 nan 8.290 nan 0.000 0.518 302 S N 1.886 117.311 115.700 -0.458 0.000 2.543 302 S HA 0.890 5.360 4.470 0.000 0.000 0.271 302 S C -2.182 172.193 174.600 -0.375 0.000 1.148 302 S CA -0.413 57.639 58.200 -0.246 0.000 0.914 302 S CB 0.760 63.868 63.200 -0.154 0.000 1.096 302 S HN 0.482 nan 8.310 nan 0.000 0.471 303 F N 2.556 122.552 119.950 0.076 0.000 2.520 303 F HA 0.579 5.107 4.527 0.000 0.000 0.322 303 F C 0.269 176.085 175.800 0.027 0.000 1.103 303 F CA -0.629 57.404 58.000 0.055 0.000 0.926 303 F CB 2.069 41.133 39.000 0.108 0.000 1.154 303 F HN 0.665 nan 8.300 nan 0.000 0.453 314 L N 0.929 122.255 121.223 0.173 0.000 2.489 314 L HA 0.476 4.816 4.340 0.000 0.000 0.285 314 L C 1.073 177.926 176.870 -0.028 0.000 1.259 314 L CA 0.918 55.777 54.840 0.032 0.000 0.828 314 L CB 0.345 42.395 42.059 -0.015 0.000 1.094 314 L HN 0.391 nan 8.230 nan 0.000 0.524 315 R N 1.284 121.710 120.500 -0.123 0.000 2.684 315 R HA 0.271 4.611 4.340 0.000 0.000 0.252 315 R C 0.401 176.634 176.300 -0.111 0.000 1.628 315 R CA -0.111 55.940 56.100 -0.082 0.000 1.622 315 R CB -0.010 30.256 30.300 -0.057 0.000 1.418 315 R HN 0.644 nan 8.270 nan 0.000 0.697 316 L N 0.068 121.233 121.223 -0.097 0.000 2.265 316 L HA -0.128 4.212 4.340 0.000 0.000 0.215 316 L C 2.109 178.944 176.870 -0.059 0.000 1.117 316 L CA 1.499 56.287 54.840 -0.087 0.000 0.782 316 L CB -0.300 41.721 42.059 -0.063 0.000 0.914 316 L HN 0.470 nan 8.230 nan 0.000 0.441 317 S N -0.251 115.421 115.700 -0.046 0.000 2.474 317 S HA -0.128 4.342 4.470 0.000 0.000 0.235 317 S C 1.922 176.502 174.600 -0.035 0.000 0.997 317 S CA 0.527 58.707 58.200 -0.033 0.000 0.949 317 S CB -0.235 62.950 63.200 -0.026 0.000 0.766 317 S HN 0.463 nan 8.310 nan 0.000 0.517 318 R N 0.163 120.636 120.500 -0.046 0.000 2.300 318 R HA 0.388 4.728 4.340 0.000 0.000 0.199 318 R C 0.018 176.292 176.300 -0.044 0.000 0.920 318 R CA -0.051 56.023 56.100 -0.043 0.000 1.046 318 R CB -0.098 30.173 30.300 -0.049 0.000 0.984 318 R HN 0.439 nan 8.270 nan 0.000 0.493 319 I N 1.229 121.771 120.570 -0.048 0.000 2.618 319 I HA 0.064 4.234 4.170 0.000 0.000 0.284 319 I C 0.994 177.111 176.117 -0.000 0.000 1.146 319 I CA 0.617 61.902 61.300 -0.026 0.000 1.425 319 I CB 0.813 38.798 38.000 -0.026 0.000 1.383 319 I HN 0.301 nan 8.210 nan 0.000 0.562 320 G N 4.123 112.937 108.800 0.022 0.000 2.291 320 G HA2 0.179 4.139 3.960 0.000 0.000 0.249 320 G HA3 0.179 4.139 3.960 0.000 0.000 0.249 320 G C -0.367 174.559 174.900 0.043 0.000 1.340 320 G CA -0.401 44.716 45.100 0.028 0.000 1.017 320 G HN 0.840 nan 8.290 nan 0.000 0.470 321 G N -0.683 108.147 108.800 0.049 0.000 2.569 321 G HA2 0.524 4.484 3.960 0.000 0.000 0.249 321 G HA3 0.524 4.484 3.960 0.000 0.000 0.249 321 G C -0.048 174.911 174.900 0.099 0.000 1.216 321 G CA -0.324 44.826 45.100 0.084 0.000 0.845 321 G HN 0.694 nan 8.290 nan 0.000 0.568 322 I N 2.814 123.465 120.570 0.136 0.000 2.392 322 I HA 0.424 4.594 4.170 0.000 0.000 0.295 322 I C 0.311 176.607 176.117 0.300 0.000 0.985 322 I CA -0.238 61.142 61.300 0.133 0.000 1.221 322 I CB 1.236 39.280 38.000 0.073 0.000 1.366 322 I HN 0.968 nan 8.210 nan 0.000 0.467 323 H N 0.000 119.077 119.070 0.012 0.000 2.539 323 H HA 0.000 4.556 4.556 0.000 0.000 0.296 323 H CA 0.000 56.069 56.048 0.035 0.000 1.023 323 H CB 0.000 29.788 29.762 0.044 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496