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 1g82_1_D DATA FIRST_RESID 49 DATA SEQUENCE PAVTDLDHLK GILRRRQLYC RTGFHLEIFP NGTIQGTRKD HSRFGILEFI DATA SEQUENCE SIAVGLVSIR GVDSGLYLGM NEKGELYGSE KLTQECVFRE QFEENWYNTY DATA SEQUENCE SSNLYKHVDT GRRYYVALNK DGTPREGTRT KRHQKFTHFL PRPVDPDKVP DATA SEQUENCE ELYKD 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 49 P HA 0.000 nan 4.420 nan 0.000 0.216 49 P C 0.000 177.305 177.300 0.009 0.000 1.155 49 P CA 0.000 63.102 63.100 0.003 0.000 0.800 49 P CB 0.000 31.701 31.700 0.001 0.000 0.726 50 A N 0.851 123.678 122.820 0.011 0.000 1.883 50 A HA -0.068 4.252 4.320 0.000 0.000 0.217 50 A C 2.236 179.832 177.584 0.020 0.000 1.186 50 A CA 2.358 54.404 52.037 0.015 0.000 0.624 50 A CB -1.108 17.899 19.000 0.013 0.000 0.822 50 A HN 0.047 nan 8.150 nan 0.000 0.444 51 V N -0.663 119.262 119.914 0.018 0.000 2.407 51 V HA -0.219 3.901 4.120 0.000 0.000 0.248 51 V C 2.815 178.926 176.094 0.029 0.000 1.055 51 V CA 2.529 64.842 62.300 0.022 0.000 1.049 51 V CB -0.854 30.980 31.823 0.018 0.000 0.662 51 V HN 0.727 nan 8.190 nan 0.000 0.455 52 T N -0.917 113.651 114.554 0.024 0.000 2.777 52 T HA -0.194 4.156 4.350 0.000 0.000 0.266 52 T C 1.504 176.232 174.700 0.046 0.000 1.040 52 T CA 1.987 64.103 62.100 0.026 0.000 1.141 52 T CB -0.316 68.555 68.868 0.006 0.000 0.868 52 T HN 0.551 nan 8.240 nan 0.000 0.444 53 D N 0.488 120.914 120.400 0.042 0.000 2.144 53 D HA -0.008 4.632 4.640 0.000 0.000 0.200 53 D C 1.864 178.215 176.300 0.086 0.000 0.978 53 D CA 0.504 54.546 54.000 0.069 0.000 0.833 53 D CB -0.289 40.539 40.800 0.048 0.000 0.961 53 D HN 0.261 nan 8.370 nan 0.000 0.470 54 L N 0.602 121.859 121.223 0.058 0.000 2.093 54 L HA -0.113 4.227 4.340 0.000 0.000 0.208 54 L C 1.198 178.103 176.870 0.058 0.000 1.085 54 L CA 1.748 56.617 54.840 0.049 0.000 0.755 54 L CB -0.297 41.783 42.059 0.035 0.000 0.904 54 L HN -0.097 nan 8.230 nan 0.000 0.435 55 D N -1.853 118.589 120.400 0.070 0.000 2.183 55 D HA -0.196 4.444 4.640 0.000 0.000 0.203 55 D C 1.957 178.321 176.300 0.107 0.000 0.969 55 D CA 1.156 55.201 54.000 0.075 0.000 0.842 55 D CB -0.075 40.766 40.800 0.068 0.000 0.957 55 D HN 0.497 nan 8.370 nan 0.000 0.484 56 H N 0.267 119.343 119.070 0.010 0.000 2.389 56 H HA -0.040 4.516 4.556 0.000 0.000 0.299 56 H C 1.844 177.173 175.328 0.001 0.000 1.081 56 H CA 0.851 56.900 56.048 0.002 0.000 1.345 56 H CB -0.185 29.574 29.762 -0.004 0.000 1.393 56 H HN 0.013 nan 8.280 nan 0.000 0.520 57 L N 0.710 121.937 121.223 0.007 0.000 2.109 57 L HA -0.023 4.317 4.340 0.000 0.000 0.207 57 L C 1.982 178.824 176.870 -0.046 0.000 1.086 57 L CA 1.591 56.397 54.840 -0.057 0.000 0.760 57 L CB -0.526 41.536 42.059 0.005 0.000 0.910 57 L HN 0.131 nan 8.230 nan 0.000 0.437 58 K N -0.767 119.630 120.400 -0.004 0.000 2.103 58 K HA -0.132 4.188 4.320 0.000 0.000 0.207 58 K C 1.985 178.586 176.600 0.001 0.000 1.048 58 K CA 1.241 57.533 56.287 0.008 0.000 0.930 58 K CB -0.672 31.845 32.500 0.028 0.000 0.716 58 K HN 0.530 nan 8.250 nan 0.000 0.444 59 G N 1.848 110.639 108.800 -0.015 0.000 2.433 59 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 59 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 59 G C 1.416 176.274 174.900 -0.070 0.000 1.186 59 G CA 0.613 45.699 45.100 -0.023 0.000 0.779 59 G HN 0.050 nan 8.290 nan 0.000 0.543 60 I N 0.655 121.123 120.570 -0.170 0.000 2.151 60 I HA -0.125 4.045 4.170 0.000 0.000 0.243 60 I C 2.615 178.715 176.117 -0.028 0.000 1.080 60 I CA 0.926 62.124 61.300 -0.169 0.000 1.339 60 I CB -1.163 36.703 38.000 -0.223 0.000 1.039 60 I HN 0.068 nan 8.210 nan 0.000 0.409 61 L N 0.025 121.241 121.223 -0.013 0.000 2.610 61 L HA -0.021 4.319 4.340 0.000 0.000 0.232 61 L C 1.869 178.751 176.870 0.020 0.000 1.149 61 L CA 1.005 55.856 54.840 0.019 0.000 0.872 61 L CB -0.441 41.623 42.059 0.008 0.000 0.992 61 L HN 0.106 nan 8.230 nan 0.000 0.447 62 R N -0.746 119.771 120.500 0.029 0.000 2.609 62 R HA 0.216 4.556 4.340 0.000 0.000 0.326 62 R C 0.085 176.434 176.300 0.082 0.000 1.090 62 R CA -0.210 55.921 56.100 0.052 0.000 1.072 62 R CB 0.274 30.631 30.300 0.096 0.000 1.330 62 R HN 0.178 nan 8.270 nan 0.000 0.572 63 R N 0.970 121.506 120.500 0.060 0.000 2.390 63 R HA 0.320 4.660 4.340 0.000 0.000 0.291 63 R C -0.174 176.156 176.300 0.049 0.000 1.070 63 R CA 0.025 56.169 56.100 0.073 0.000 1.014 63 R CB 0.947 31.297 30.300 0.084 0.000 1.007 63 R HN -0.075 nan 8.270 nan 0.000 0.466 64 R N 0.782 121.318 120.500 0.059 0.000 2.710 64 R HA 0.187 4.527 4.340 0.000 0.000 0.270 64 R C -1.466 174.843 176.300 0.015 0.000 1.021 64 R CA -0.555 55.549 56.100 0.006 0.000 0.889 64 R CB 1.975 32.232 30.300 -0.071 0.000 1.243 64 R HN 0.534 nan 8.270 nan 0.000 0.464 65 Q N 1.404 121.186 119.800 -0.031 0.000 2.301 65 Q HA 0.532 4.872 4.340 0.000 0.000 0.267 65 Q C -1.311 174.786 176.000 0.162 0.000 1.035 65 Q CA -1.121 54.670 55.803 -0.021 0.000 0.856 65 Q CB 2.428 31.028 28.738 -0.229 0.000 1.337 65 Q HN 0.263 nan 8.270 nan 0.000 0.450 66 L N 2.445 123.843 121.223 0.291 0.000 2.345 66 L HA 0.345 4.685 4.340 0.000 0.000 0.274 66 L C -1.838 175.384 176.870 0.587 0.000 0.999 66 L CA -0.520 54.555 54.840 0.392 0.000 0.849 66 L CB 0.858 43.078 42.059 0.267 0.000 1.220 66 L HN 0.547 nan 8.230 nan 0.000 0.422 67 Y N 5.187 125.721 120.300 0.389 0.000 2.335 67 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 67 Y C -0.132 175.863 175.900 0.157 0.000 0.987 67 Y CA -0.617 57.600 58.100 0.195 0.000 1.140 67 Y CB 1.008 39.481 38.460 0.023 0.000 1.173 67 Y HN 0.731 nan 8.280 nan 0.000 0.486 68 C N 7.565 126.549 119.300 -0.526 0.000 2.536 68 C HA 0.274 4.734 4.460 0.000 0.000 0.396 68 C C 2.030 176.476 174.990 -0.908 0.000 1.279 68 C CA -0.358 58.151 59.018 -0.848 0.000 2.148 68 C CB -0.019 27.263 27.740 -0.762 0.000 2.584 68 C HN 1.149 nan 8.230 nan 0.000 0.579 69 R N 1.746 121.908 120.500 -0.563 0.000 2.241 69 R HA -0.090 4.250 4.340 0.000 0.000 0.224 69 R C 1.871 177.947 176.300 -0.374 0.000 1.101 69 R CA 1.646 57.469 56.100 -0.461 0.000 0.995 69 R CB -0.144 29.826 30.300 -0.550 0.000 0.870 69 R HN 0.889 nan 8.270 nan 0.000 0.463 70 T N -1.181 113.176 114.554 -0.328 0.000 3.113 70 T HA 0.048 4.398 4.350 0.000 0.000 0.263 70 T C 0.940 175.539 174.700 -0.167 0.000 1.143 70 T CA 1.185 63.214 62.100 -0.118 0.000 1.090 70 T CB 0.087 68.974 68.868 0.031 0.000 0.922 70 T HN 0.670 nan 8.240 nan 0.000 0.521 71 G N 0.092 108.639 108.800 -0.422 0.000 2.184 71 G HA2 -0.135 3.825 3.960 0.000 0.000 0.206 71 G HA3 -0.135 3.825 3.960 0.000 0.000 0.206 71 G C -0.103 174.396 174.900 -0.668 0.000 0.995 71 G CA -0.514 44.283 45.100 -0.505 0.000 0.651 71 G HN 0.470 nan 8.290 nan 0.000 0.511 72 F N 0.275 120.087 119.950 -0.230 0.000 2.577 72 F HA 0.712 5.239 4.527 0.000 0.000 0.318 72 F C 0.448 176.209 175.800 -0.064 0.000 1.065 72 F CA -1.195 56.766 58.000 -0.065 0.000 0.929 72 F CB 1.209 40.220 39.000 0.018 0.000 1.237 72 F HN 0.038 nan 8.300 nan 0.000 0.468 73 H N 1.182 120.488 119.070 0.393 0.000 2.511 73 H HA 0.445 5.001 4.556 0.000 0.000 0.346 73 H C -0.598 174.893 175.328 0.271 0.000 1.128 73 H CA -0.715 55.527 56.048 0.323 0.000 1.342 73 H CB 1.481 31.391 29.762 0.247 0.000 1.470 73 H HN 0.519 nan 8.280 nan 0.000 0.546 74 L N 2.744 124.193 121.223 0.377 0.000 2.331 74 L HA 0.206 4.546 4.340 0.000 0.000 0.278 74 L C -0.482 176.461 176.870 0.120 0.000 1.106 74 L CA 0.007 54.985 54.840 0.229 0.000 0.824 74 L CB 0.252 42.402 42.059 0.152 0.000 1.142 74 L HN 0.710 nan 8.230 nan 0.000 0.443 75 E N 5.474 125.718 120.200 0.073 0.000 2.263 75 E HA 0.528 4.878 4.350 0.000 0.000 0.264 75 E C -1.164 175.368 176.600 -0.113 0.000 0.923 75 E CA -0.777 55.583 56.400 -0.065 0.000 0.802 75 E CB 2.607 32.198 29.700 -0.181 0.000 1.228 75 E HN 0.486 nan 8.360 nan 0.000 0.417 76 I N 2.390 122.838 120.570 -0.203 0.000 2.448 76 I HA 0.285 4.455 4.170 0.000 0.000 0.281 76 I C -0.903 175.031 176.117 -0.306 0.000 1.027 76 I CA -0.555 60.656 61.300 -0.149 0.000 1.111 76 I CB 0.566 38.507 38.000 -0.098 0.000 1.236 76 I HN 0.339 nan 8.210 nan 0.000 0.452 77 F N 7.012 126.837 119.950 -0.209 0.000 2.389 77 F HA 0.280 4.807 4.527 0.000 0.000 0.337 77 F C -1.201 174.381 175.800 -0.363 0.000 1.112 77 F CA -1.433 56.271 58.000 -0.493 0.000 1.192 77 F CB 0.479 39.250 39.000 -0.382 0.000 1.185 77 F HN 0.324 nan 8.300 nan 0.000 0.552 78 P HA -0.193 nan 4.420 nan 0.000 0.219 78 P C 0.616 177.900 177.300 -0.027 0.000 1.146 78 P CA 1.343 64.383 63.100 -0.098 0.000 0.808 78 P CB -0.082 31.571 31.700 -0.078 0.000 0.779 79 N N -0.980 117.708 118.700 -0.020 0.000 2.434 79 N HA 0.068 4.808 4.740 0.000 0.000 0.196 79 N C 1.151 176.676 175.510 0.025 0.000 1.183 79 N CA 0.734 53.780 53.050 -0.006 0.000 0.849 79 N CB -1.159 37.306 38.487 -0.035 0.000 0.992 79 N HN 0.175 nan 8.380 nan 0.000 0.460 80 G N -1.995 106.838 108.800 0.054 0.000 2.157 80 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 80 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 80 G C 0.062 175.036 174.900 0.124 0.000 0.979 80 G CA 0.491 45.652 45.100 0.102 0.000 0.650 80 G HN 0.537 nan 8.290 nan 0.000 0.529 81 T N 0.967 115.586 114.554 0.107 0.000 2.934 81 T HA 0.674 5.024 4.350 0.000 0.000 0.283 81 T C 0.106 174.922 174.700 0.194 0.000 1.005 81 T CA -0.337 61.829 62.100 0.110 0.000 1.041 81 T CB 0.994 69.871 68.868 0.016 0.000 1.042 81 T HN 0.172 nan 8.240 nan 0.000 0.505 82 I N 3.204 123.869 120.570 0.159 0.000 2.530 82 I HA 0.493 4.663 4.170 0.000 0.000 0.297 82 I C 0.105 176.330 176.117 0.180 0.000 1.011 82 I CA -0.713 60.688 61.300 0.169 0.000 1.107 82 I CB 1.623 39.679 38.000 0.094 0.000 1.285 82 I HN 0.775 nan 8.210 nan 0.000 0.436 83 Q N 3.367 123.309 119.800 0.236 0.000 2.737 83 Q HA 0.773 5.113 4.340 0.000 0.000 0.307 83 Q C -1.006 175.104 176.000 0.182 0.000 0.905 83 Q CA -1.235 54.679 55.803 0.186 0.000 0.753 83 Q CB 2.058 30.926 28.738 0.216 0.000 1.463 83 Q HN 0.646 nan 8.270 nan 0.000 0.455 84 G N -0.242 108.619 108.800 0.102 0.000 2.481 84 G HA2 0.613 4.573 3.960 0.000 0.000 0.315 84 G HA3 0.613 4.573 3.960 0.000 0.000 0.315 84 G C -1.431 173.633 174.900 0.274 0.000 1.231 84 G CA -0.395 44.803 45.100 0.163 0.000 0.968 84 G HN 0.485 nan 8.290 nan 0.000 0.482 85 T N -0.365 114.463 114.554 0.456 0.000 2.912 85 T HA 0.351 4.701 4.350 0.000 0.000 0.299 85 T C 1.083 176.074 174.700 0.485 0.000 1.052 85 T CA -0.732 61.660 62.100 0.486 0.000 0.996 85 T CB 1.381 70.459 68.868 0.349 0.000 1.070 85 T HN 0.383 nan 8.240 nan 0.000 0.465 86 R N 1.944 122.655 120.500 0.353 0.000 2.189 86 R HA 0.055 4.395 4.340 0.000 0.000 0.223 86 R C 0.591 177.014 176.300 0.204 0.000 1.092 86 R CA 0.618 56.782 56.100 0.107 0.000 0.989 86 R CB -0.182 30.108 30.300 -0.016 0.000 0.876 86 R HN 0.548 nan 8.270 nan 0.000 0.457 87 K N 1.382 121.926 120.400 0.241 0.000 2.336 87 K HA -0.040 4.280 4.320 0.000 0.000 0.262 87 K C -0.077 176.679 176.600 0.261 0.000 0.992 87 K CA 0.065 56.475 56.287 0.205 0.000 0.927 87 K CB 0.301 32.895 32.500 0.158 0.000 0.956 87 K HN -0.130 nan 8.250 nan 0.000 0.495 88 D N -0.381 120.122 120.400 0.171 0.000 2.163 88 D HA 0.179 4.819 4.640 0.000 0.000 0.248 88 D C -0.839 175.507 176.300 0.077 0.000 1.035 88 D CA -0.270 53.792 54.000 0.103 0.000 0.872 88 D CB 0.512 41.420 40.800 0.179 0.000 1.183 88 D HN 0.592 nan 8.370 nan 0.000 0.445 89 H N 0.040 119.012 119.070 -0.164 0.000 2.713 89 H HA -0.163 4.393 4.556 0.000 0.000 0.311 89 H C -0.261 175.009 175.328 -0.098 0.000 1.175 89 H CA 1.016 56.989 56.048 -0.125 0.000 1.143 89 H CB -1.566 28.146 29.762 -0.084 0.000 1.434 89 H HN 0.316 nan 8.280 nan 0.000 0.418 90 S N -1.094 114.573 115.700 -0.055 0.000 2.601 90 S HA 0.223 4.693 4.470 0.000 0.000 0.271 90 S C 1.609 176.126 174.600 -0.139 0.000 1.305 90 S CA -0.342 57.831 58.200 -0.045 0.000 1.022 90 S CB 2.181 65.390 63.200 0.016 0.000 0.940 90 S HN 0.564 nan 8.310 nan 0.000 0.525 91 R N 0.417 120.773 120.500 -0.239 0.000 2.113 91 R HA -0.149 4.191 4.340 0.000 0.000 0.244 91 R C 0.699 176.654 176.300 -0.575 0.000 1.142 91 R CA 1.972 57.786 56.100 -0.477 0.000 0.953 91 R CB -0.401 29.461 30.300 -0.730 0.000 0.860 91 R HN 0.773 nan 8.270 nan 0.000 0.438 92 F N -1.315 118.512 119.950 -0.204 0.000 2.693 92 F HA 0.300 4.827 4.527 0.000 0.000 0.303 92 F C 1.704 177.338 175.800 -0.276 0.000 1.097 92 F CA 0.300 58.108 58.000 -0.321 0.000 1.330 92 F CB 0.825 39.407 39.000 -0.697 0.000 1.067 92 F HN 0.117 nan 8.300 nan 0.000 0.565 93 G N -0.071 108.674 108.800 -0.092 0.000 3.126 93 G HA2 0.166 4.126 3.960 0.000 0.000 0.224 93 G HA3 0.166 4.126 3.960 0.000 0.000 0.224 93 G C 0.573 175.411 174.900 -0.104 0.000 1.142 93 G CA 0.031 45.087 45.100 -0.073 0.000 0.759 93 G HN -0.023 nan 8.290 nan 0.000 0.550 94 I N 2.112 122.621 120.570 -0.102 0.000 2.352 94 I HA 0.404 4.574 4.170 0.000 0.000 0.290 94 I C -0.203 175.890 176.117 -0.039 0.000 1.036 94 I CA -0.606 60.650 61.300 -0.073 0.000 1.336 94 I CB 0.556 38.523 38.000 -0.055 0.000 1.407 94 I HN -0.084 nan 8.210 nan 0.000 0.497 95 L N 5.393 126.614 121.223 -0.003 0.000 2.401 95 L HA 0.532 4.872 4.340 0.000 0.000 0.266 95 L C 0.042 176.955 176.870 0.071 0.000 0.991 95 L CA -0.743 54.100 54.840 0.006 0.000 0.818 95 L CB 2.544 44.610 42.059 0.011 0.000 1.321 95 L HN 0.513 nan 8.230 nan 0.000 0.413 96 E N 1.837 122.056 120.200 0.032 0.000 2.146 96 E HA 0.355 4.705 4.350 0.000 0.000 0.282 96 E C -1.459 175.216 176.600 0.126 0.000 0.989 96 E CA -0.705 55.747 56.400 0.087 0.000 0.799 96 E CB 0.984 30.694 29.700 0.017 0.000 1.088 96 E HN 0.328 nan 8.360 nan 0.000 0.397 97 F N 4.361 124.311 119.950 0.000 0.000 2.427 97 F HA 0.310 4.837 4.527 0.000 0.000 0.352 97 F C 0.328 176.160 175.800 0.052 0.000 1.100 97 F CA -0.233 57.784 58.000 0.027 0.000 1.191 97 F CB 0.683 39.705 39.000 0.038 0.000 1.128 97 F HN 0.384 nan 8.300 nan 0.000 0.533 98 I N 2.553 123.202 120.570 0.132 0.000 2.378 98 I HA 0.161 4.331 4.170 0.000 0.000 0.291 98 I C -0.006 176.198 176.117 0.145 0.000 0.992 98 I CA -0.569 60.810 61.300 0.133 0.000 1.154 98 I CB 1.674 39.739 38.000 0.108 0.000 1.315 98 I HN 0.371 nan 8.210 nan 0.000 0.448 99 S N 6.218 122.004 115.700 0.143 0.000 2.405 99 S HA 0.266 4.736 4.470 0.000 0.000 0.291 99 S C 1.403 176.057 174.600 0.090 0.000 1.137 99 S CA -0.564 57.715 58.200 0.131 0.000 1.061 99 S CB 0.063 63.334 63.200 0.119 0.000 1.001 99 S HN 0.405 nan 8.310 nan 0.000 0.507 100 I N 3.335 123.955 120.570 0.083 0.000 2.233 100 I HA 0.179 4.349 4.170 0.000 0.000 0.243 100 I C 1.269 177.410 176.117 0.040 0.000 1.093 100 I CA 0.827 62.155 61.300 0.046 0.000 1.380 100 I CB -1.394 36.622 38.000 0.026 0.000 1.067 100 I HN 0.659 nan 8.210 nan 0.000 0.413 101 A N -0.160 122.691 122.820 0.053 0.000 2.566 101 A HA 0.480 4.800 4.320 0.000 0.000 0.290 101 A C -0.720 176.901 177.584 0.061 0.000 1.071 101 A CA -0.356 51.707 52.037 0.044 0.000 0.658 101 A CB 0.763 19.779 19.000 0.028 0.000 1.285 101 A HN 0.010 nan 8.150 nan 0.000 0.427 102 V N 0.322 120.268 119.914 0.054 0.000 2.599 102 V HA 0.509 4.629 4.120 0.000 0.000 0.300 102 V C 1.164 177.299 176.094 0.068 0.000 1.034 102 V CA 1.482 63.821 62.300 0.065 0.000 1.115 102 V CB 0.282 32.138 31.823 0.055 0.000 0.934 102 V HN 2.913 nan 8.190 nan 0.000 0.485 103 G N 3.600 112.454 108.800 0.090 0.000 2.195 103 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 103 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 103 G C -0.208 174.756 174.900 0.106 0.000 0.984 103 G CA 0.230 45.384 45.100 0.091 0.000 0.633 103 G HN 1.079 nan 8.290 nan 0.000 0.525 104 L N 0.395 121.686 121.223 0.113 0.000 2.408 104 L HA 0.816 5.156 4.340 0.000 0.000 0.268 104 L C 0.295 177.261 176.870 0.160 0.000 0.986 104 L CA -1.284 53.629 54.840 0.122 0.000 0.820 104 L CB 2.336 44.433 42.059 0.062 0.000 1.303 104 L HN 0.389 nan 8.230 nan 0.000 0.411 105 V N -1.104 118.937 119.914 0.212 0.000 3.160 105 V HA 0.781 4.901 4.120 0.000 0.000 0.310 105 V C -0.455 175.726 176.094 0.145 0.000 1.181 105 V CA -0.496 61.917 62.300 0.189 0.000 1.047 105 V CB 2.103 34.082 31.823 0.260 0.000 1.068 105 V HN 0.693 nan 8.190 nan 0.000 0.441 106 S N 0.800 116.533 115.700 0.056 0.000 2.600 106 S HA 0.855 5.325 4.470 0.000 0.000 0.300 106 S C -0.762 173.737 174.600 -0.168 0.000 1.087 106 S CA -0.560 57.664 58.200 0.040 0.000 0.965 106 S CB 1.494 64.729 63.200 0.058 0.000 1.089 106 S HN 0.722 nan 8.310 nan 0.000 0.496 107 I N 1.932 122.388 120.570 -0.190 0.000 2.468 107 I HA 0.463 4.633 4.170 0.000 0.000 0.285 107 I C -0.366 175.651 176.117 -0.167 0.000 1.039 107 I CA -0.497 60.583 61.300 -0.366 0.000 1.074 107 I CB 1.846 39.477 38.000 -0.615 0.000 1.228 107 I HN 0.391 nan 8.210 nan 0.000 0.436 108 R N 4.306 124.695 120.500 -0.186 0.000 2.393 108 R HA 0.643 4.983 4.340 0.000 0.000 0.310 108 R C 0.019 176.185 176.300 -0.223 0.000 0.968 108 R CA -0.447 55.463 56.100 -0.317 0.000 0.867 108 R CB 1.651 31.661 30.300 -0.483 0.000 1.124 108 R HN 0.771 nan 8.270 nan 0.000 0.450 109 G N 2.234 110.910 108.800 -0.207 0.000 2.343 109 G HA2 0.116 4.076 3.960 0.000 0.000 0.254 109 G HA3 0.116 4.076 3.960 0.000 0.000 0.254 109 G C 0.731 175.571 174.900 -0.101 0.000 1.277 109 G CA -0.640 44.390 45.100 -0.115 0.000 0.909 109 G HN 0.530 nan 8.290 nan 0.000 0.502 110 V N 2.367 122.240 119.914 -0.068 0.000 2.358 110 V HA -0.140 3.980 4.120 0.000 0.000 0.246 110 V C 2.448 178.519 176.094 -0.038 0.000 1.047 110 V CA 2.074 64.335 62.300 -0.066 0.000 1.035 110 V CB -0.221 31.564 31.823 -0.063 0.000 0.658 110 V HN 0.804 nan 8.190 nan 0.000 0.452 111 D N 0.343 120.743 120.400 0.000 0.000 2.085 111 D HA -0.138 4.502 4.640 0.000 0.000 0.199 111 D C 2.407 178.775 176.300 0.113 0.000 0.981 111 D CA 1.911 55.939 54.000 0.046 0.000 0.834 111 D CB 0.037 40.850 40.800 0.022 0.000 0.992 111 D HN 0.515 nan 8.370 nan 0.000 0.457 112 S N -0.809 114.987 115.700 0.161 0.000 2.423 112 S HA 0.058 4.528 4.470 0.000 0.000 0.231 112 S C 1.833 176.432 174.600 -0.001 0.000 1.014 112 S CA 1.719 59.967 58.200 0.080 0.000 0.965 112 S CB -0.011 63.193 63.200 0.006 0.000 0.785 112 S HN 0.511 nan 8.310 nan 0.000 0.495 113 G N 0.436 109.200 108.800 -0.060 0.000 2.175 113 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 113 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 113 G C -0.048 174.716 174.900 -0.227 0.000 0.982 113 G CA 0.308 45.335 45.100 -0.122 0.000 0.641 113 G HN 0.570 nan 8.290 nan 0.000 0.527 114 L N -0.098 121.013 121.223 -0.186 0.000 2.360 114 L HA 0.689 5.029 4.340 0.000 0.000 0.271 114 L C 0.331 177.033 176.870 -0.281 0.000 1.057 114 L CA -1.482 53.255 54.840 -0.171 0.000 0.803 114 L CB 0.771 42.812 42.059 -0.031 0.000 1.207 114 L HN 0.072 nan 8.230 nan 0.000 0.445 115 Y N 1.148 121.421 120.300 -0.045 0.000 2.323 115 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 115 Y C 0.110 175.933 175.900 -0.129 0.000 1.092 115 Y CA -0.756 57.297 58.100 -0.078 0.000 1.150 115 Y CB 1.334 39.758 38.460 -0.059 0.000 1.200 115 Y HN 0.314 nan 8.280 nan 0.000 0.472 116 L N 2.850 124.077 121.223 0.008 0.000 2.426 116 L HA 0.625 4.965 4.340 0.000 0.000 0.271 116 L C 0.275 177.125 176.870 -0.032 0.000 1.169 116 L CA 0.556 55.346 54.840 -0.083 0.000 0.836 116 L CB 0.145 42.098 42.059 -0.177 0.000 1.112 116 L HN 0.757 nan 8.230 nan 0.000 0.465 117 G N 5.051 113.664 108.800 -0.312 0.000 2.659 117 G HA2 0.561 4.521 3.960 0.000 0.000 0.296 117 G HA3 0.561 4.521 3.960 0.000 0.000 0.296 117 G C -1.713 173.068 174.900 -0.199 0.000 1.369 117 G CA -0.714 44.128 45.100 -0.431 0.000 0.937 117 G HN 0.699 nan 8.290 nan 0.000 0.485 118 M N 2.009 121.685 119.600 0.127 0.000 2.321 118 M HA 0.398 4.878 4.480 0.000 0.000 0.315 118 M C -1.015 175.533 176.300 0.414 0.000 1.052 118 M CA -0.927 54.557 55.300 0.308 0.000 0.936 118 M CB 1.987 34.806 32.600 0.364 0.000 1.639 118 M HN 0.750 nan 8.290 nan 0.000 0.433 119 N N 1.868 120.817 118.700 0.416 0.000 2.483 119 N HA 0.197 4.937 4.740 0.000 0.000 0.285 119 N C 0.133 175.662 175.510 0.031 0.000 1.210 119 N CA -0.588 52.647 53.050 0.309 0.000 0.931 119 N CB 0.604 39.165 38.487 0.123 0.000 1.220 119 N HN 0.757 nan 8.380 nan 0.000 0.542 120 E N -0.266 119.687 120.200 -0.412 0.000 2.284 120 E HA -0.220 4.130 4.350 0.000 0.000 0.200 120 E C 0.406 176.750 176.600 -0.427 0.000 1.008 120 E CA 1.468 57.181 56.400 -1.145 0.000 0.829 120 E CB 0.020 29.273 29.700 -0.745 0.000 0.744 120 E HN 0.569 nan 8.360 nan 0.000 0.491 121 K N -1.182 119.089 120.400 -0.215 0.000 2.417 121 K HA 0.134 4.454 4.320 0.000 0.000 0.196 121 K C 0.723 177.220 176.600 -0.172 0.000 1.023 121 K CA 0.446 56.639 56.287 -0.158 0.000 1.122 121 K CB 0.704 33.134 32.500 -0.116 0.000 0.850 121 K HN 0.256 nan 8.250 nan 0.000 0.521 122 G N 2.296 111.037 108.800 -0.098 0.000 2.160 122 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 122 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 122 G C -0.558 174.334 174.900 -0.014 0.000 1.022 122 G CA -0.034 44.997 45.100 -0.115 0.000 0.741 122 G HN 0.401 nan 8.290 nan 0.000 0.508 123 E N -0.453 119.786 120.200 0.065 0.000 2.179 123 E HA 0.614 4.964 4.350 0.000 0.000 0.275 123 E C 0.588 177.327 176.600 0.232 0.000 0.945 123 E CA -0.842 55.619 56.400 0.102 0.000 0.792 123 E CB 1.554 31.292 29.700 0.064 0.000 1.125 123 E HN 0.298 nan 8.360 nan 0.000 0.397 124 L N 3.532 124.861 121.223 0.176 0.000 2.418 124 L HA 0.431 4.771 4.340 0.000 0.000 0.265 124 L C -0.397 176.632 176.870 0.266 0.000 1.143 124 L CA -0.368 54.571 54.840 0.165 0.000 0.809 124 L CB -0.004 42.093 42.059 0.063 0.000 1.124 124 L HN 0.628 nan 8.230 nan 0.000 0.456 125 Y N -0.489 119.857 120.300 0.077 0.000 2.750 125 Y HA 0.686 5.236 4.550 0.000 0.000 0.335 125 Y C -0.342 175.598 175.900 0.066 0.000 1.252 125 Y CA -1.498 56.637 58.100 0.058 0.000 1.064 125 Y CB 0.962 39.451 38.460 0.049 0.000 1.321 125 Y HN 0.471 nan 8.280 nan 0.000 0.451 126 G N 0.773 109.670 108.800 0.162 0.000 2.322 126 G HA2 0.453 4.413 3.960 0.000 0.000 0.309 126 G HA3 0.453 4.413 3.960 0.000 0.000 0.309 126 G C -1.155 173.868 174.900 0.205 0.000 1.121 126 G CA -0.434 44.711 45.100 0.074 0.000 0.886 126 G HN 0.718 nan 8.290 nan 0.000 0.447 127 S N 1.038 116.820 115.700 0.137 0.000 2.472 127 S HA 0.229 4.699 4.470 0.000 0.000 0.303 127 S C 1.049 175.788 174.600 0.231 0.000 1.099 127 S CA -0.567 57.780 58.200 0.246 0.000 1.077 127 S CB 1.763 65.091 63.200 0.213 0.000 1.031 127 S HN 0.736 nan 8.310 nan 0.000 0.487 128 E N 3.204 123.517 120.200 0.188 0.000 2.150 128 E HA -0.038 4.312 4.350 0.000 0.000 0.193 128 E C -0.122 176.609 176.600 0.218 0.000 0.985 128 E CA 0.981 57.479 56.400 0.164 0.000 0.814 128 E CB 0.165 29.930 29.700 0.109 0.000 0.752 128 E HN 0.536 nan 8.360 nan 0.000 0.466 129 K N 0.525 121.023 120.400 0.164 0.000 2.208 129 K HA 0.271 4.591 4.320 0.000 0.000 0.247 129 K C -1.013 175.530 176.600 -0.095 0.000 0.953 129 K CA -0.998 55.328 56.287 0.065 0.000 0.837 129 K CB 1.798 34.312 32.500 0.023 0.000 1.131 129 K HN -0.048 nan 8.250 nan 0.000 0.431 130 L N 2.977 123.966 121.223 -0.390 0.000 2.407 130 L HA 0.153 4.493 4.340 0.000 0.000 0.282 130 L C -0.082 176.615 176.870 -0.288 0.000 1.110 130 L CA 0.813 55.270 54.840 -0.638 0.000 0.863 130 L CB -0.280 41.295 42.059 -0.807 0.000 1.207 130 L HN 0.819 nan 8.230 nan 0.000 0.454 131 T N 0.486 114.920 114.554 -0.201 0.000 2.762 131 T HA 0.342 4.692 4.350 0.000 0.000 0.272 131 T C 0.663 175.271 174.700 -0.153 0.000 0.982 131 T CA -0.477 61.545 62.100 -0.130 0.000 1.013 131 T CB 0.773 69.610 68.868 -0.050 0.000 1.309 131 T HN 0.557 nan 8.240 nan 0.000 0.572 132 Q N -0.170 119.547 119.800 -0.138 0.000 2.436 132 Q HA 0.021 4.361 4.340 0.000 0.000 0.209 132 Q C 1.486 177.338 176.000 -0.247 0.000 0.965 132 Q CA 0.890 56.580 55.803 -0.189 0.000 0.910 132 Q CB -0.005 28.625 28.738 -0.180 0.000 0.980 132 Q HN 0.686 nan 8.270 nan 0.000 0.491 133 E N -0.602 119.491 120.200 -0.177 0.000 2.502 133 E HA -0.020 4.330 4.350 0.000 0.000 0.194 133 E C 0.474 176.887 176.600 -0.311 0.000 1.062 133 E CA -0.039 56.247 56.400 -0.190 0.000 0.867 133 E CB 0.326 30.056 29.700 0.049 0.000 0.888 133 E HN 0.270 nan 8.360 nan 0.000 0.510 134 C N 1.095 120.223 119.300 -0.287 0.000 2.668 134 C HA 0.285 4.745 4.460 0.000 0.000 0.301 134 C C 0.370 175.227 174.990 -0.221 0.000 1.351 134 C CA -0.436 58.453 59.018 -0.216 0.000 1.757 134 C CB -0.437 27.218 27.740 -0.141 0.000 2.179 134 C HN -0.035 nan 8.230 nan 0.000 0.586 135 V N 1.650 121.275 119.914 -0.481 0.000 2.443 135 V HA 0.549 4.669 4.120 0.000 0.000 0.293 135 V C -0.738 175.100 176.094 -0.427 0.000 1.021 135 V CA -0.136 62.002 62.300 -0.269 0.000 0.848 135 V CB 1.252 32.937 31.823 -0.230 0.000 0.998 135 V HN 0.260 nan 8.190 nan 0.000 0.424 136 F N 2.981 122.929 119.950 -0.004 0.000 2.556 136 F HA 0.633 5.160 4.527 0.000 0.000 0.327 136 F C 0.680 176.526 175.800 0.076 0.000 1.059 136 F CA -0.992 57.033 58.000 0.042 0.000 0.953 136 F CB 1.686 40.750 39.000 0.107 0.000 1.227 136 F HN 0.207 nan 8.300 nan 0.000 0.478 137 R N 1.483 122.126 120.500 0.238 0.000 2.202 137 R HA 0.216 4.556 4.340 0.000 0.000 0.334 137 R C -0.559 175.810 176.300 0.114 0.000 1.036 137 R CA -0.413 55.770 56.100 0.139 0.000 0.878 137 R CB 1.028 31.366 30.300 0.063 0.000 1.067 137 R HN 0.646 nan 8.270 nan 0.000 0.457 138 E N 3.809 124.055 120.200 0.076 0.000 2.134 138 E HA 0.136 4.486 4.350 0.000 0.000 0.278 138 E C -1.102 175.473 176.600 -0.041 0.000 0.959 138 E CA -0.456 55.865 56.400 -0.133 0.000 0.783 138 E CB 1.029 30.777 29.700 0.079 0.000 1.095 138 E HN 0.451 nan 8.360 nan 0.000 0.399 139 Q N 3.538 123.289 119.800 -0.083 0.000 2.289 139 Q HA 0.227 4.567 4.340 0.000 0.000 0.270 139 Q C -1.043 174.993 176.000 0.060 0.000 1.038 139 Q CA -0.848 54.986 55.803 0.052 0.000 0.812 139 Q CB 1.969 30.758 28.738 0.086 0.000 1.300 139 Q HN 0.608 nan 8.270 nan 0.000 0.427 140 F N 1.994 121.930 119.950 -0.023 0.000 2.629 140 F HA -0.135 4.392 4.527 0.000 0.000 0.369 140 F C 1.075 176.827 175.800 -0.080 0.000 1.125 140 F CA 1.269 59.235 58.000 -0.057 0.000 1.330 140 F CB 0.677 39.613 39.000 -0.107 0.000 1.071 140 F HN 0.757 nan 8.300 nan 0.000 0.595 141 E N 2.389 122.126 120.200 -0.772 0.000 2.629 141 E HA 0.165 4.515 4.350 0.000 0.000 0.197 141 E C -1.216 174.956 176.600 -0.713 0.000 0.955 141 E CA 0.527 56.606 56.400 -0.535 0.000 1.191 141 E CB 0.296 29.688 29.700 -0.514 0.000 1.175 141 E HN 0.636 nan 8.360 nan 0.000 0.501 142 E N -0.341 119.308 120.200 -0.919 0.000 2.381 142 E HA 0.413 4.763 4.350 0.000 0.000 0.286 142 E C -1.010 175.369 176.600 -0.369 0.000 0.960 142 E CA -0.626 55.454 56.400 -0.533 0.000 0.793 142 E CB 0.455 29.988 29.700 -0.278 0.000 1.225 142 E HN 0.098 nan 8.360 nan 0.000 0.420 143 N N 1.638 120.195 118.700 -0.238 0.000 2.721 143 N HA -0.247 4.493 4.740 0.000 0.000 0.249 143 N C -0.779 174.725 175.510 -0.010 0.000 1.072 143 N CA 1.469 54.495 53.050 -0.040 0.000 0.710 143 N CB -0.985 37.607 38.487 0.174 0.000 0.993 143 N HN 0.959 nan 8.380 nan 0.000 0.547 144 W N -4.089 117.193 121.300 -0.030 0.000 2.062 144 W HA -0.307 4.353 4.660 0.000 0.000 0.257 144 W C 0.142 176.566 176.519 -0.159 0.000 1.024 144 W CA 0.164 57.498 57.345 -0.018 0.000 0.471 144 W CB -2.425 27.072 29.460 0.061 0.000 2.039 144 W HN 0.266 nan 8.180 nan 0.000 1.321 145 Y N 1.792 122.005 120.300 -0.145 0.000 2.336 145 Y HA 0.310 4.860 4.550 0.000 0.000 0.331 145 Y C 1.162 176.916 175.900 -0.244 0.000 1.211 145 Y CA 0.146 58.200 58.100 -0.076 0.000 1.346 145 Y CB 0.430 38.827 38.460 -0.105 0.000 1.271 145 Y HN -0.150 nan 8.280 nan 0.000 0.538 146 N N -0.061 118.733 118.700 0.157 0.000 2.381 146 N HA 0.381 5.121 4.740 0.000 0.000 0.294 146 N C -1.010 174.536 175.510 0.060 0.000 1.216 146 N CA -0.718 52.316 53.050 -0.028 0.000 0.803 146 N CB 1.794 40.198 38.487 -0.138 0.000 1.372 146 N HN 0.564 nan 8.380 nan 0.000 0.500 147 T N -1.680 112.832 114.554 -0.069 0.000 2.859 147 T HA 0.575 4.925 4.350 0.000 0.000 0.281 147 T C -0.904 173.727 174.700 -0.115 0.000 1.005 147 T CA -0.459 61.732 62.100 0.150 0.000 1.025 147 T CB 0.406 69.421 68.868 0.245 0.000 0.977 147 T HN 0.286 nan 8.240 nan 0.000 0.458 148 Y N 1.733 122.232 120.300 0.331 0.000 2.328 148 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 148 Y C 0.700 176.729 175.900 0.215 0.000 0.958 148 Y CA -0.709 57.492 58.100 0.168 0.000 1.167 148 Y CB 1.746 40.124 38.460 -0.138 0.000 1.151 148 Y HN 0.970 nan 8.280 nan 0.000 0.470 149 S N 1.340 117.187 115.700 0.245 0.000 2.513 149 S HA 0.506 4.976 4.470 0.000 0.000 0.299 149 S C -0.247 174.455 174.600 0.169 0.000 1.087 149 S CA -0.983 57.235 58.200 0.030 0.000 1.012 149 S CB 1.711 64.608 63.200 -0.506 0.000 1.044 149 S HN 0.581 nan 8.310 nan 0.000 0.485 150 S N 1.236 117.002 115.700 0.111 0.000 2.563 150 S HA -0.007 4.463 4.470 0.000 0.000 0.294 150 S C 0.737 175.216 174.600 -0.202 0.000 1.279 150 S CA -0.022 58.100 58.200 -0.130 0.000 1.069 150 S CB -0.526 62.655 63.200 -0.031 0.000 0.828 150 S HN 0.842 nan 8.310 nan 0.000 0.497 151 N N 3.004 121.531 118.700 -0.288 0.000 2.276 151 N HA 0.206 4.946 4.740 0.000 0.000 0.212 151 N C 0.542 175.881 175.510 -0.286 0.000 1.127 151 N CA 0.042 52.956 53.050 -0.226 0.000 0.834 151 N CB 0.028 38.410 38.487 -0.175 0.000 1.014 151 N HN 0.602 nan 8.380 nan 0.000 0.491 152 L N -1.208 119.774 121.223 -0.402 0.000 2.713 152 L HA 0.465 4.805 4.340 0.000 0.000 0.223 152 L C -1.062 175.445 176.870 -0.605 0.000 1.040 152 L CA 0.555 55.057 54.840 -0.563 0.000 0.894 152 L CB 0.098 41.665 42.059 -0.821 0.000 1.361 152 L HN -0.106 nan 8.230 nan 0.000 0.490 153 Y N 0.871 121.000 120.300 -0.285 0.000 2.468 153 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 153 Y C -0.066 175.318 175.900 -0.860 0.000 1.021 153 Y CA -1.125 56.699 58.100 -0.462 0.000 1.079 153 Y CB 1.347 39.580 38.460 -0.379 0.000 1.226 153 Y HN 0.075 nan 8.280 nan 0.000 0.460 154 K N -0.708 119.234 120.400 -0.763 0.000 2.507 154 K HA 0.463 4.783 4.320 0.000 0.000 0.284 154 K C -1.496 174.798 176.600 -0.510 0.000 1.038 154 K CA -1.101 54.694 56.287 -0.821 0.000 0.903 154 K CB 1.223 33.546 32.500 -0.296 0.000 1.531 154 K HN 0.524 nan 8.250 nan 0.000 0.430 155 H N 1.001 120.051 119.070 -0.034 0.000 3.017 155 H HA 0.071 4.627 4.556 0.000 0.000 0.276 155 H C 0.850 176.200 175.328 0.036 0.000 1.062 155 H CA -0.041 56.072 56.048 0.109 0.000 1.486 155 H CB 0.978 30.834 29.762 0.157 0.000 1.507 155 H HN 0.353 nan 8.280 nan 0.000 0.508 156 V N 3.258 123.243 119.914 0.120 0.000 2.809 156 V HA -0.214 3.906 4.120 0.000 0.000 0.256 156 V C 1.805 177.948 176.094 0.083 0.000 1.080 156 V CA 1.918 64.262 62.300 0.072 0.000 1.102 156 V CB -0.167 31.686 31.823 0.049 0.000 0.705 156 V HN 0.758 nan 8.190 nan 0.000 0.475 157 D N 0.005 120.471 120.400 0.111 0.000 2.240 157 D HA -0.115 4.525 4.640 0.000 0.000 0.206 157 D C 1.908 178.248 176.300 0.067 0.000 0.963 157 D CA 1.606 55.652 54.000 0.077 0.000 0.863 157 D CB -0.562 40.280 40.800 0.070 0.000 0.973 157 D HN 0.548 nan 8.370 nan 0.000 0.501 158 T N -4.701 109.904 114.554 0.085 0.000 3.022 158 T HA 0.424 4.774 4.350 0.000 0.000 0.250 158 T C 1.802 176.546 174.700 0.074 0.000 1.060 158 T CA 0.541 62.676 62.100 0.059 0.000 1.013 158 T CB 0.271 69.154 68.868 0.026 0.000 0.982 158 T HN 0.353 nan 8.240 nan 0.000 0.508 159 G N 1.692 110.549 108.800 0.096 0.000 2.245 159 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 159 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 159 G C 0.332 175.298 174.900 0.110 0.000 0.985 159 G CA 0.152 45.299 45.100 0.079 0.000 0.625 159 G HN 0.679 nan 8.290 nan 0.000 0.536 160 R N 0.735 121.332 120.500 0.163 0.000 2.784 160 R HA 0.556 4.896 4.340 0.000 0.000 0.266 160 R C 1.336 177.820 176.300 0.306 0.000 1.044 160 R CA 0.314 56.553 56.100 0.232 0.000 1.151 160 R CB 0.285 30.726 30.300 0.236 0.000 1.037 160 R HN 0.380 nan 8.270 nan 0.000 0.478 161 R N 0.763 121.427 120.500 0.273 0.000 2.719 161 R HA 0.342 4.682 4.340 0.000 0.000 0.233 161 R C -0.638 175.805 176.300 0.238 0.000 1.257 161 R CA -0.629 55.507 56.100 0.059 0.000 1.109 161 R CB 0.436 30.594 30.300 -0.236 0.000 1.447 161 R HN 0.400 nan 8.270 nan 0.000 0.537 162 Y N 0.708 120.900 120.300 -0.179 0.000 2.356 162 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 162 Y C -0.453 175.364 175.900 -0.139 0.000 0.958 162 Y CA -1.353 56.709 58.100 -0.063 0.000 1.196 162 Y CB 0.458 38.901 38.460 -0.029 0.000 1.137 162 Y HN 0.328 nan 8.280 nan 0.000 0.485 163 Y N 1.267 121.747 120.300 0.299 0.000 2.334 163 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 163 Y C 0.423 176.457 175.900 0.222 0.000 1.130 163 Y CA -0.961 57.302 58.100 0.272 0.000 1.163 163 Y CB 0.992 39.620 38.460 0.279 0.000 1.207 163 Y HN 0.216 nan 8.280 nan 0.000 0.471 164 V N 3.024 123.135 119.914 0.329 0.000 2.788 164 V HA 0.406 4.527 4.120 0.000 0.000 0.307 164 V C 0.213 176.525 176.094 0.364 0.000 1.069 164 V CA 0.340 62.738 62.300 0.164 0.000 1.173 164 V CB 0.127 31.852 31.823 -0.162 0.000 0.925 164 V HN 0.869 nan 8.190 nan 0.000 0.492 165 A N 5.473 128.468 122.820 0.293 0.000 2.594 165 A HA 0.761 5.081 4.320 0.000 0.000 0.296 165 A C -1.403 176.294 177.584 0.187 0.000 1.061 165 A CA -0.614 51.633 52.037 0.351 0.000 0.689 165 A CB 1.224 20.271 19.000 0.079 0.000 1.280 165 A HN 0.664 nan 8.150 nan 0.000 0.406 166 L N 2.706 124.038 121.223 0.181 0.000 2.333 166 L HA 0.391 4.731 4.340 0.000 0.000 0.280 166 L C -0.036 176.827 176.870 -0.012 0.000 1.004 166 L CA -1.048 53.817 54.840 0.041 0.000 0.820 166 L CB 1.742 43.839 42.059 0.063 0.000 1.247 166 L HN 0.723 nan 8.230 nan 0.000 0.416 167 N N 2.158 120.805 118.700 -0.089 0.000 2.340 167 N HA 0.024 4.764 4.740 0.000 0.000 0.236 167 N C 0.853 176.386 175.510 0.040 0.000 1.296 167 N CA -0.008 53.029 53.050 -0.022 0.000 0.896 167 N CB 0.962 39.406 38.487 -0.071 0.000 1.127 167 N HN 0.524 nan 8.380 nan 0.000 0.442 168 K N 0.238 120.716 120.400 0.130 0.000 2.286 168 K HA -0.182 4.138 4.320 0.000 0.000 0.203 168 K C 0.352 177.069 176.600 0.195 0.000 1.045 168 K CA 1.340 57.731 56.287 0.173 0.000 0.935 168 K CB -0.058 32.513 32.500 0.119 0.000 0.737 168 K HN 0.580 nan 8.250 nan 0.000 0.460 169 D N -1.511 118.910 120.400 0.035 0.000 2.402 169 D HA 0.075 4.715 4.640 0.000 0.000 0.216 169 D C 0.895 176.944 176.300 -0.417 0.000 1.128 169 D CA 0.418 54.408 54.000 -0.016 0.000 0.833 169 D CB 0.456 41.251 40.800 -0.009 0.000 0.971 169 D HN 0.183 nan 8.370 nan 0.000 0.503 170 G N 0.372 108.679 108.800 -0.820 0.000 2.157 170 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 170 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 170 G C 0.420 174.985 174.900 -0.559 0.000 0.979 170 G CA 0.430 44.666 45.100 -1.441 0.000 0.650 170 G HN 0.783 nan 8.290 nan 0.000 0.529 171 T N -0.670 113.696 114.554 -0.314 0.000 2.934 171 T HA 0.706 5.056 4.350 0.000 0.000 0.283 171 T C -2.457 172.171 174.700 -0.119 0.000 1.005 171 T CA -1.762 60.239 62.100 -0.164 0.000 1.041 171 T CB 2.728 71.525 68.868 -0.117 0.000 1.042 171 T HN 0.098 nan 8.240 nan 0.000 0.505 172 P HA 0.222 nan 4.420 nan 0.000 0.271 172 P C -0.434 176.821 177.300 -0.074 0.000 1.216 172 P CA -0.357 62.720 63.100 -0.038 0.000 0.771 172 P CB 0.689 32.388 31.700 -0.002 0.000 0.864 173 R N 2.112 122.547 120.500 -0.108 0.000 2.674 173 R HA 0.308 4.648 4.340 0.000 0.000 0.266 173 R C -0.121 176.107 176.300 -0.120 0.000 1.016 173 R CA -0.715 55.281 56.100 -0.173 0.000 1.062 173 R CB 1.044 31.126 30.300 -0.365 0.000 1.142 173 R HN 0.435 nan 8.270 nan 0.000 0.517 174 E N 0.226 120.348 120.200 -0.131 0.000 2.301 174 E HA 0.157 4.507 4.350 0.000 0.000 0.275 174 E C 0.676 177.193 176.600 -0.138 0.000 1.030 174 E CA -0.249 56.083 56.400 -0.114 0.000 0.852 174 E CB 1.388 31.014 29.700 -0.124 0.000 1.060 174 E HN 0.884 nan 8.360 nan 0.000 0.401 175 G N 1.661 110.374 108.800 -0.145 0.000 2.559 175 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 175 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 175 G C 1.362 176.065 174.900 -0.329 0.000 1.126 175 G CA 1.058 46.074 45.100 -0.139 0.000 0.778 175 G HN 0.611 nan 8.290 nan 0.000 0.543 176 T N -1.910 112.349 114.554 -0.491 0.000 3.085 176 T HA 0.123 4.473 4.350 0.000 0.000 0.263 176 T C 1.581 176.273 174.700 -0.014 0.000 1.127 176 T CA 0.096 61.922 62.100 -0.456 0.000 1.103 176 T CB 0.078 68.730 68.868 -0.360 0.000 0.921 176 T HN 0.260 nan 8.240 nan 0.000 0.510 177 R N 2.266 122.753 120.500 -0.022 0.000 2.997 177 R HA 0.296 4.636 4.340 0.000 0.000 0.358 177 R C -0.451 175.909 176.300 0.100 0.000 1.191 177 R CA -0.183 55.944 56.100 0.045 0.000 1.113 177 R CB 0.423 30.706 30.300 -0.028 0.000 1.433 177 R HN 0.520 nan 8.270 nan 0.000 0.584 178 T N -2.253 112.435 114.554 0.224 0.000 2.916 178 T HA 0.479 4.829 4.350 0.000 0.000 0.305 178 T C -0.513 174.401 174.700 0.357 0.000 1.119 178 T CA -1.002 61.301 62.100 0.339 0.000 1.008 178 T CB 2.728 71.804 68.868 0.346 0.000 1.129 178 T HN -0.048 nan 8.240 nan 0.000 0.480 179 K N 0.818 121.375 120.400 0.262 0.000 2.259 179 K HA 0.443 4.763 4.320 0.000 0.000 0.252 179 K C 1.203 177.687 176.600 -0.194 0.000 0.936 179 K CA -1.129 55.203 56.287 0.076 0.000 0.810 179 K CB 2.603 35.127 32.500 0.040 0.000 1.143 179 K HN 0.674 nan 8.250 nan 0.000 0.427 180 R N 1.240 121.456 120.500 -0.473 0.000 2.112 180 R HA -0.214 4.126 4.340 0.000 0.000 0.242 180 R C 1.142 177.174 176.300 -0.447 0.000 1.137 180 R CA 1.875 57.468 56.100 -0.845 0.000 0.944 180 R CB -0.121 29.784 30.300 -0.659 0.000 0.857 180 R HN 0.621 nan 8.270 nan 0.000 0.435 181 H N 0.451 119.469 119.070 -0.086 0.000 2.563 181 H HA 0.084 4.640 4.556 0.000 0.000 0.272 181 H C 0.241 175.519 175.328 -0.083 0.000 1.005 181 H CA 0.359 56.414 56.048 0.011 0.000 1.171 181 H CB -0.120 29.629 29.762 -0.022 0.000 1.351 181 H HN 0.408 nan 8.280 nan 0.000 0.602 182 Q N 0.949 120.650 119.800 -0.166 0.000 2.327 182 Q HA 0.038 4.378 4.340 0.000 0.000 0.254 182 Q C 1.204 176.713 176.000 -0.818 0.000 0.952 182 Q CA -0.550 54.950 55.803 -0.504 0.000 0.884 182 Q CB 1.225 29.536 28.738 -0.712 0.000 1.224 182 Q HN -0.005 nan 8.270 nan 0.000 0.422 183 K N 1.538 121.390 120.400 -0.913 0.000 2.113 183 K HA -0.154 4.166 4.320 0.000 0.000 0.208 183 K C 1.663 177.856 176.600 -0.678 0.000 1.047 183 K CA 1.507 57.204 56.287 -0.983 0.000 0.928 183 K CB -0.379 31.759 32.500 -0.604 0.000 0.716 183 K HN 0.638 nan 8.250 nan 0.000 0.446 184 F N 1.322 121.072 119.950 -0.333 0.000 2.641 184 F HA -0.017 4.510 4.527 0.000 0.000 0.298 184 F C 1.807 177.529 175.800 -0.131 0.000 1.146 184 F CA 1.112 58.981 58.000 -0.218 0.000 1.464 184 F CB -1.990 36.946 39.000 -0.107 0.000 1.101 184 F HN -0.026 nan 8.300 nan 0.000 0.585 185 T N -3.274 111.459 114.554 0.298 0.000 3.065 185 T HA 0.084 4.434 4.350 0.000 0.000 0.252 185 T C 0.460 175.468 174.700 0.512 0.000 1.099 185 T CA -0.064 62.308 62.100 0.453 0.000 1.063 185 T CB -1.124 67.938 68.868 0.323 0.000 0.948 185 T HN 0.478 nan 8.240 nan 0.000 0.506 186 H N 0.465 119.537 119.070 0.003 0.000 2.899 186 H HA 0.396 4.952 4.556 0.000 0.000 0.303 186 H C -1.201 174.184 175.328 0.094 0.000 1.042 186 H CA -0.595 55.460 56.048 0.011 0.000 1.479 186 H CB 0.174 29.723 29.762 -0.355 0.000 1.493 186 H HN 0.198 nan 8.280 nan 0.000 0.534 187 F N 2.497 122.800 119.950 0.588 0.000 2.556 187 F HA 0.209 4.736 4.527 0.000 0.000 0.314 187 F C -0.635 175.424 175.800 0.432 0.000 1.106 187 F CA -0.927 57.398 58.000 0.541 0.000 0.911 187 F CB 1.666 40.949 39.000 0.471 0.000 1.190 187 F HN 0.328 nan 8.300 nan 0.000 0.448 188 L N 6.387 127.822 121.223 0.353 0.000 2.280 188 L HA 0.647 4.987 4.340 0.000 0.000 0.287 188 L C -2.662 174.306 176.870 0.162 0.000 1.023 188 L CA -2.367 52.478 54.840 0.008 0.000 0.819 188 L CB 1.130 42.942 42.059 -0.410 0.000 1.212 188 L HN 0.200 nan 8.230 nan 0.000 0.420 189 P HA 0.298 nan 4.420 nan 0.000 0.276 189 P C -1.190 176.098 177.300 -0.020 0.000 1.253 189 P CA -0.010 63.098 63.100 0.013 0.000 0.766 189 P CB 0.532 32.148 31.700 -0.140 0.000 0.845 190 R N 4.774 125.273 120.500 -0.002 0.000 2.711 190 R HA 0.555 4.895 4.340 0.000 0.000 0.284 190 R C -2.415 173.849 176.300 -0.059 0.000 0.968 190 R CA -2.311 53.774 56.100 -0.026 0.000 0.924 190 R CB 1.144 31.449 30.300 0.007 0.000 1.162 190 R HN 0.297 nan 8.270 nan 0.000 0.465 191 P HA 0.080 nan 4.420 nan 0.000 0.272 191 P C -0.671 176.605 177.300 -0.040 0.000 1.240 191 P CA -0.305 62.767 63.100 -0.046 0.000 0.791 191 P CB 0.622 32.303 31.700 -0.032 0.000 0.978 192 V N 1.176 121.091 119.914 0.002 0.000 2.555 192 V HA 0.259 4.380 4.120 0.000 0.000 0.302 192 V C 0.013 176.175 176.094 0.112 0.000 1.038 192 V CA -0.374 61.973 62.300 0.078 0.000 0.887 192 V CB 1.690 33.563 31.823 0.084 0.000 0.991 192 V HN 0.479 nan 8.190 nan 0.000 0.434 193 D N 5.676 126.248 120.400 0.287 0.000 2.443 193 D HA 0.355 4.995 4.640 0.000 0.000 0.221 193 D C -1.754 174.390 176.300 -0.261 0.000 1.097 193 D CA -2.124 51.831 54.000 -0.075 0.000 0.865 193 D CB 2.194 42.890 40.800 -0.174 0.000 1.034 193 D HN 0.157 nan 8.370 nan 0.000 0.511 194 P HA -0.136 nan 4.420 nan 0.000 0.215 194 P C 0.769 177.846 177.300 -0.372 0.000 1.157 194 P CA 0.887 63.509 63.100 -0.797 0.000 0.874 194 P CB 0.344 31.431 31.700 -1.023 0.000 0.790 195 D N -0.451 119.786 120.400 -0.272 0.000 2.239 195 D HA -0.182 4.458 4.640 0.000 0.000 0.202 195 D C 1.444 177.627 176.300 -0.195 0.000 0.993 195 D CA 1.211 55.099 54.000 -0.188 0.000 0.874 195 D CB -0.375 40.327 40.800 -0.163 0.000 0.922 195 D HN 0.336 nan 8.370 nan 0.000 0.464 196 K N -0.140 120.089 120.400 -0.285 0.000 2.393 196 K HA 0.081 4.401 4.320 0.000 0.000 0.193 196 K C 0.458 176.962 176.600 -0.160 0.000 1.026 196 K CA 0.198 56.297 56.287 -0.313 0.000 1.064 196 K CB 1.146 33.218 32.500 -0.713 0.000 0.833 196 K HN 0.061 nan 8.250 nan 0.000 0.521 197 V N -2.768 117.103 119.914 -0.072 0.000 3.076 197 V HA 0.206 4.326 4.120 0.000 0.000 0.374 197 V C -2.800 173.345 176.094 0.085 0.000 1.303 197 V CA -1.276 61.041 62.300 0.030 0.000 1.602 197 V CB 0.988 32.883 31.823 0.121 0.000 1.167 197 V HN -0.150 nan 8.190 nan 0.000 0.596 198 P HA -0.051 nan 4.420 nan 0.000 0.225 198 P C 1.240 178.593 177.300 0.088 0.000 1.148 198 P CA 1.374 64.518 63.100 0.075 0.000 0.779 198 P CB 0.303 32.013 31.700 0.017 0.000 0.780 199 E N -0.094 120.137 120.200 0.051 0.000 2.209 199 E HA -0.144 4.206 4.350 0.000 0.000 0.196 199 E C 1.647 178.266 176.600 0.031 0.000 0.993 199 E CA 0.985 57.403 56.400 0.029 0.000 0.819 199 E CB -1.238 28.462 29.700 -0.000 0.000 0.745 199 E HN 0.323 nan 8.360 nan 0.000 0.477 200 L N -1.007 120.257 121.223 0.069 0.000 2.509 200 L HA 0.076 4.416 4.340 0.000 0.000 0.222 200 L C 0.649 177.418 176.870 -0.168 0.000 1.123 200 L CA 0.404 55.222 54.840 -0.035 0.000 0.856 200 L CB 0.000 42.037 42.059 -0.037 0.000 0.985 200 L HN 0.102 nan 8.230 nan 0.000 0.456 201 Y N -0.187 120.103 120.300 -0.016 0.000 2.751 201 Y HA 0.202 4.752 4.550 0.000 0.000 0.289 201 Y C 1.699 177.595 175.900 -0.007 0.000 1.110 201 Y CA -0.600 57.491 58.100 -0.015 0.000 1.251 201 Y CB -0.142 38.306 38.460 -0.021 0.000 1.178 201 Y HN -0.030 nan 8.280 nan 0.000 0.540 202 K N -0.053 120.381 120.400 0.056 0.000 2.002 202 K HA -0.103 4.217 4.320 0.000 0.000 0.209 202 K C 0.337 176.958 176.600 0.035 0.000 1.048 202 K CA 1.233 57.544 56.287 0.041 0.000 0.930 202 K CB -0.161 32.352 32.500 0.021 0.000 0.714 202 K HN 0.293 nan 8.250 nan 0.000 0.438 203 D N 0.000 120.413 120.400 0.022 0.000 6.856 203 D HA 0.000 4.640 4.640 0.000 0.000 0.175 203 D CA 0.000 54.022 54.000 0.037 0.000 0.868 203 D CB 0.000 40.836 40.800 0.060 0.000 0.688 203 D HN 0.000 nan 8.370 nan 0.000 0.683