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 2qpo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPXX XXXXXXXXXX DATA SEQUENCE XXXXXXVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVXXXXXXX XXXXXEKYIA VCRDCYNTLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 3 G N 0.035 108.800 108.800 -0.059 0.000 2.537 3 G HA2 0.571 4.151 3.960 -0.634 0.000 0.273 3 G HA3 0.571 4.151 3.960 -0.634 0.000 0.273 3 G C -0.964 173.867 174.900 -0.115 0.000 1.189 3 G CA -0.710 44.345 45.100 -0.075 0.000 0.881 3 G HN 0.745 nan 8.290 nan 0.000 0.535 4 K N -0.508 119.799 120.400 -0.155 0.000 2.259 4 K HA 0.437 4.377 4.320 -0.634 0.000 0.252 4 K C -1.234 175.159 176.600 -0.344 0.000 0.936 4 K CA -0.750 55.413 56.287 -0.207 0.000 0.810 4 K CB 2.316 34.712 32.500 -0.172 0.000 1.143 4 K HN 0.278 nan 8.250 nan 0.000 0.427 5 L N 1.690 122.721 121.223 -0.319 0.000 2.282 5 L HA 0.390 4.349 4.340 -0.634 0.000 0.288 5 L C -0.974 175.660 176.870 -0.394 0.000 1.033 5 L CA 0.337 54.947 54.840 -0.385 0.000 0.807 5 L CB 1.703 43.601 42.059 -0.268 0.000 1.209 5 L HN 0.494 nan 8.230 nan 0.000 0.423 6 T N 4.684 118.902 114.554 -0.559 0.000 2.779 6 T HA 0.570 4.540 4.350 -0.634 0.000 0.280 6 T C -0.695 173.859 174.700 -0.243 0.000 0.987 6 T CA -0.388 61.457 62.100 -0.425 0.000 0.966 6 T CB 1.403 69.871 68.868 -0.667 0.000 0.933 6 T HN 0.349 nan 8.240 nan 0.000 0.442 7 V N 5.087 124.933 119.914 -0.113 0.000 2.384 7 V HA 0.469 4.208 4.120 -0.634 0.000 0.287 7 V C -0.223 175.885 176.094 0.022 0.000 1.020 7 V CA -0.810 61.468 62.300 -0.037 0.000 0.850 7 V CB 1.231 33.036 31.823 -0.030 0.000 0.987 7 V HN 0.792 nan 8.190 nan 0.000 0.436 8 I N 4.493 125.104 120.570 0.067 0.000 2.321 8 I HA 0.572 4.362 4.170 -0.634 0.000 0.291 8 I C 0.309 176.464 176.117 0.063 0.000 0.998 8 I CA 0.361 61.721 61.300 0.101 0.000 1.227 8 I CB 1.697 39.799 38.000 0.170 0.000 1.368 8 I HN 0.619 nan 8.210 nan 0.000 0.466 9 T N 3.564 118.148 114.554 0.050 0.000 2.841 9 T HA 0.908 4.878 4.350 -0.634 0.000 0.296 9 T C -0.580 174.134 174.700 0.023 0.000 1.166 9 T CA -0.175 61.940 62.100 0.024 0.000 1.007 9 T CB 1.868 70.745 68.868 0.015 0.000 1.253 9 T HN 0.988 nan 8.240 nan 0.000 0.511 10 G N 1.935 110.742 108.800 0.010 0.000 2.356 10 G HA2 0.383 3.963 3.960 -0.634 0.000 0.300 10 G HA3 0.383 3.963 3.960 -0.634 0.000 0.300 10 G C -3.398 171.503 174.900 0.002 0.000 1.331 10 G CA -0.662 44.443 45.100 0.009 0.000 0.905 10 G HN 0.654 nan 8.290 nan 0.000 0.587 11 P HA 0.377 nan 4.420 nan 0.000 0.279 11 P C 0.339 177.612 177.300 -0.045 0.000 1.282 11 P CA -0.396 62.710 63.100 0.010 0.000 0.788 11 P CB 0.533 32.268 31.700 0.058 0.000 1.139 12 M N -0.733 118.788 119.600 -0.133 0.000 2.250 12 M HA 0.005 4.105 4.480 -0.634 0.000 0.325 12 M C 0.210 176.336 176.300 -0.289 0.000 1.084 12 M CA 0.759 55.809 55.300 -0.416 0.000 1.161 12 M CB -0.738 31.378 32.600 -0.807 0.000 1.481 12 M HN 0.394 nan 8.290 nan 0.000 0.449 13 Y N -1.292 119.050 120.300 0.069 0.000 4.409 13 Y HA -0.258 3.906 4.550 -0.643 0.000 0.228 13 Y C 1.438 177.393 175.900 0.092 0.000 1.108 13 Y CA 0.694 58.843 58.100 0.081 0.000 1.955 13 Y CB -2.986 35.531 38.460 0.095 0.000 1.615 13 Y HN 0.813 nan 8.280 nan 0.000 0.665 14 S N -1.020 114.770 115.700 0.149 0.000 2.556 14 S HA 0.502 4.592 4.470 -0.634 0.000 0.216 14 S C 1.555 176.236 174.600 0.135 0.000 0.970 14 S CA 0.446 58.733 58.200 0.145 0.000 0.912 14 S CB 0.686 63.937 63.200 0.084 0.000 0.790 14 S HN 1.725 nan 8.310 nan 0.000 0.504 15 G N 1.709 110.578 108.800 0.116 0.000 2.171 15 G HA2 -0.255 3.324 3.960 -0.634 0.000 0.238 15 G HA3 -0.255 3.324 3.960 -0.634 0.000 0.238 15 G C 0.571 175.520 174.900 0.081 0.000 1.039 15 G CA 0.387 45.546 45.100 0.098 0.000 0.759 15 G HN 0.520 nan 8.290 nan 0.000 0.501 16 K N -0.790 119.649 120.400 0.066 0.000 2.025 16 K HA -0.028 3.911 4.320 -0.634 0.000 0.207 16 K C 2.648 179.296 176.600 0.081 0.000 1.049 16 K CA 1.698 58.029 56.287 0.073 0.000 0.933 16 K CB -0.256 32.269 32.500 0.041 0.000 0.714 16 K HN 0.309 nan 8.250 nan 0.000 0.438 17 T N 0.822 115.410 114.554 0.056 0.000 2.684 17 T HA -0.163 3.806 4.350 -0.634 0.000 0.267 17 T C 2.134 176.863 174.700 0.048 0.000 1.036 17 T CA 2.107 64.239 62.100 0.054 0.000 1.148 17 T CB -0.432 68.458 68.868 0.036 0.000 0.863 17 T HN 0.529 nan 8.240 nan 0.000 0.436 18 T N 0.190 114.767 114.554 0.038 0.000 2.857 18 T HA -0.049 3.920 4.350 -0.634 0.000 0.266 18 T C 1.818 176.521 174.700 0.004 0.000 1.048 18 T CA 1.478 63.586 62.100 0.013 0.000 1.139 18 T CB -0.278 68.595 68.868 0.008 0.000 0.874 18 T HN 0.320 nan 8.240 nan 0.000 0.455 19 E N 1.027 121.250 120.200 0.038 0.000 2.070 19 E HA -0.122 3.848 4.350 -0.634 0.000 0.197 19 E C 1.945 178.625 176.600 0.133 0.000 1.004 19 E CA 1.193 57.624 56.400 0.051 0.000 0.805 19 E CB -0.681 29.101 29.700 0.135 0.000 0.744 19 E HN 0.494 nan 8.360 nan 0.000 0.451 20 L N -0.021 121.324 121.223 0.203 0.000 2.005 20 L HA -0.076 3.883 4.340 -0.634 0.000 0.207 20 L C 2.231 179.183 176.870 0.138 0.000 1.072 20 L CA 1.594 56.611 54.840 0.294 0.000 0.744 20 L CB -0.460 41.747 42.059 0.246 0.000 0.895 20 L HN 0.263 nan 8.230 nan 0.000 0.433 21 L N -0.482 120.750 121.223 0.014 0.000 2.129 21 L HA -0.240 3.720 4.340 -0.634 0.000 0.212 21 L C 2.725 179.513 176.870 -0.137 0.000 1.087 21 L CA 1.457 56.237 54.840 -0.099 0.000 0.757 21 L CB -0.867 41.148 42.059 -0.074 0.000 0.896 21 L HN 0.571 nan 8.230 nan 0.000 0.434 22 S N -0.314 115.310 115.700 -0.125 0.000 2.402 22 S HA -0.158 3.931 4.470 -0.634 0.000 0.229 22 S C 1.833 176.292 174.600 -0.235 0.000 1.021 22 S CA 0.905 58.980 58.200 -0.207 0.000 0.974 22 S CB -0.542 62.484 63.200 -0.291 0.000 0.800 22 S HN 0.306 nan 8.310 nan 0.000 0.484 23 F N 1.727 121.606 119.950 -0.118 0.000 2.293 23 F HA 0.155 4.300 4.527 -0.635 0.000 0.297 23 F C 2.546 178.195 175.800 -0.252 0.000 1.089 23 F CA 0.305 58.209 58.000 -0.159 0.000 1.377 23 F CB -0.718 38.049 39.000 -0.389 0.000 1.051 23 F HN 0.055 nan 8.300 nan 0.000 0.511 24 V N 0.222 119.879 119.914 -0.429 0.000 2.287 24 V HA -0.307 3.433 4.120 -0.634 0.000 0.248 24 V C 2.117 178.033 176.094 -0.296 0.000 1.053 24 V CA 2.157 63.950 62.300 -0.844 0.000 1.027 24 V CB -0.733 30.585 31.823 -0.841 0.000 0.646 24 V HN 0.338 nan 8.190 nan 0.000 0.447 25 E N 0.034 120.127 120.200 -0.178 0.000 2.077 25 E HA -0.182 3.787 4.350 -0.634 0.000 0.193 25 E C 2.193 178.782 176.600 -0.018 0.000 0.989 25 E CA 1.535 57.879 56.400 -0.093 0.000 0.800 25 E CB -0.266 29.378 29.700 -0.093 0.000 0.746 25 E HN 0.565 nan 8.360 nan 0.000 0.452 26 I N 0.346 120.933 120.570 0.028 0.000 2.208 26 I HA -0.305 3.484 4.170 -0.634 0.000 0.245 26 I C 2.152 178.331 176.117 0.103 0.000 1.097 26 I CA 1.317 62.661 61.300 0.074 0.000 1.363 26 I CB -0.362 37.723 38.000 0.142 0.000 1.051 26 I HN 0.092 nan 8.210 nan 0.000 0.413 27 Y N 1.311 121.623 120.300 0.020 0.000 2.133 27 Y HA -0.267 3.903 4.550 -0.634 0.000 0.287 27 Y C 2.923 178.837 175.900 0.024 0.000 1.134 27 Y CA 2.173 60.313 58.100 0.066 0.000 1.133 27 Y CB -1.097 37.460 38.460 0.162 0.000 0.987 27 Y HN 0.087 nan 8.280 nan 0.000 0.502 28 K N 0.888 121.367 120.400 0.131 0.000 2.089 28 K HA -0.179 3.761 4.320 -0.634 0.000 0.210 28 K C 1.932 178.547 176.600 0.023 0.000 1.048 28 K CA 2.125 58.439 56.287 0.046 0.000 0.926 28 K CB -1.563 30.926 32.500 -0.019 0.000 0.714 28 K HN 0.463 nan 8.250 nan 0.000 0.448 29 L N -0.407 120.824 121.223 0.012 0.000 2.141 29 L HA 0.004 3.964 4.340 -0.634 0.000 0.209 29 L C 2.813 179.679 176.870 -0.005 0.000 1.094 29 L CA 1.126 55.965 54.840 -0.002 0.000 0.763 29 L CB -0.543 41.510 42.059 -0.010 0.000 0.908 29 L HN 0.526 nan 8.230 nan 0.000 0.437 30 G N -0.695 108.098 108.800 -0.012 0.000 2.956 30 G HA2 -0.088 3.492 3.960 -0.634 0.000 0.207 30 G HA3 -0.088 3.492 3.960 -0.634 0.000 0.207 30 G C 0.582 175.475 174.900 -0.012 0.000 1.162 30 G CA -0.229 44.852 45.100 -0.033 0.000 0.796 30 G HN 0.251 nan 8.290 nan 0.000 0.527 31 K N 0.063 120.470 120.400 0.012 0.000 3.071 31 K HA -0.155 3.785 4.320 -0.634 0.000 0.265 31 K C -0.048 176.583 176.600 0.050 0.000 1.060 31 K CA 0.912 57.215 56.287 0.028 0.000 0.767 31 K CB -1.806 30.705 32.500 0.017 0.000 1.241 31 K HN 0.482 nan 8.250 nan 0.000 0.486 32 K N 1.158 121.609 120.400 0.085 0.000 2.118 32 K HA 0.293 4.232 4.320 -0.634 0.000 0.267 32 K C 0.267 176.969 176.600 0.169 0.000 0.991 32 K CA -0.884 55.491 56.287 0.146 0.000 0.916 32 K CB 0.959 33.601 32.500 0.237 0.000 1.041 32 K HN -0.130 nan 8.250 nan 0.000 0.455 33 K N 1.236 121.730 120.400 0.157 0.000 2.297 33 K HA 0.215 4.155 4.320 -0.634 0.000 0.286 33 K C 0.153 176.869 176.600 0.194 0.000 1.053 33 K CA -0.534 55.838 56.287 0.143 0.000 0.940 33 K CB 0.604 33.173 32.500 0.115 0.000 1.019 33 K HN 0.496 nan 8.250 nan 0.000 0.475 34 V N -1.504 118.516 119.914 0.178 0.000 3.102 34 V HA 0.967 4.706 4.120 -0.634 0.000 0.312 34 V C -0.897 175.300 176.094 0.172 0.000 1.135 34 V CA -1.274 61.167 62.300 0.234 0.000 1.022 34 V CB 2.047 34.031 31.823 0.268 0.000 1.056 34 V HN 0.747 nan 8.190 nan 0.000 0.436 35 A N 1.745 124.706 122.820 0.234 0.000 2.422 35 A HA 0.889 4.829 4.320 -0.634 0.000 0.302 35 A C -1.004 176.618 177.584 0.063 0.000 1.041 35 A CA -0.629 51.467 52.037 0.097 0.000 0.708 35 A CB 1.910 21.021 19.000 0.185 0.000 1.257 35 A HN 1.389 nan 8.150 nan 0.000 0.414 36 V N 1.756 121.526 119.914 -0.239 0.000 2.581 36 V HA 0.756 4.496 4.120 -0.634 0.000 0.303 36 V C -0.875 174.922 176.094 -0.495 0.000 1.041 36 V CA -0.311 61.906 62.300 -0.139 0.000 0.907 36 V CB 1.277 33.042 31.823 -0.097 0.000 0.994 36 V HN 0.762 nan 8.190 nan 0.000 0.442 37 F N 2.069 122.134 119.950 0.192 0.000 2.613 37 F HA 0.750 4.896 4.527 -0.635 0.000 0.314 37 F C -0.133 175.815 175.800 0.246 0.000 1.075 37 F CA -0.791 57.334 58.000 0.208 0.000 0.945 37 F CB 2.171 41.279 39.000 0.180 0.000 1.310 37 F HN 0.288 nan 8.300 nan 0.000 0.467 38 K N 2.503 123.182 120.400 0.465 0.000 2.546 38 K HA 0.447 4.387 4.320 -0.634 0.000 0.264 38 K C -3.220 173.518 176.600 0.231 0.000 0.937 38 K CA -1.823 54.637 56.287 0.288 0.000 0.833 38 K CB 2.860 35.445 32.500 0.142 0.000 1.378 38 K HN 0.197 nan 8.250 nan 0.000 0.432 59 E N 5.110 125.225 120.200 -0.141 0.000 2.179 59 E HA 0.829 4.798 4.350 -0.634 0.000 0.275 59 E C -0.172 176.176 176.600 -0.419 0.000 0.945 59 E CA -0.434 55.793 56.400 -0.287 0.000 0.792 59 E CB 2.322 31.831 29.700 -0.317 0.000 1.125 59 E HN 1.038 nan 8.360 nan 0.000 0.397 60 A N 3.043 125.573 122.820 -0.484 0.000 2.318 60 A HA 0.541 4.481 4.320 -0.634 0.000 0.324 60 A C -1.288 175.956 177.584 -0.566 0.000 1.170 60 A CA -0.627 51.153 52.037 -0.429 0.000 0.810 60 A CB 0.353 19.212 19.000 -0.236 0.000 1.198 60 A HN 0.663 nan 8.150 nan 0.000 0.484 61 H N 0.191 119.026 119.070 -0.391 0.000 2.524 61 H HA 0.552 4.728 4.556 -0.634 0.000 0.353 61 H C -0.573 174.727 175.328 -0.047 0.000 1.136 61 H CA -0.642 55.234 56.048 -0.286 0.000 1.193 61 H CB 1.827 31.305 29.762 -0.473 0.000 1.558 61 H HN 0.373 nan 8.280 nan 0.000 0.515 62 V N 4.594 124.577 119.914 0.115 0.000 2.407 62 V HA 0.325 4.065 4.120 -0.634 0.000 0.278 62 V C 0.035 176.258 176.094 0.215 0.000 1.037 62 V CA -0.415 61.977 62.300 0.153 0.000 0.900 62 V CB 0.357 32.225 31.823 0.074 0.000 0.983 62 V HN 0.626 nan 8.190 nan 0.000 0.459 63 I N 0.897 121.644 120.570 0.295 0.000 2.730 63 I HA 0.630 4.419 4.170 -0.634 0.000 0.298 63 I C 0.531 176.829 176.117 0.300 0.000 1.089 63 I CA -0.637 60.851 61.300 0.312 0.000 1.041 63 I CB 2.474 40.693 38.000 0.365 0.000 1.235 63 I HN 0.476 nan 8.210 nan 0.000 0.423 64 E N 2.819 123.154 120.200 0.226 0.000 2.102 64 E HA 0.196 4.165 4.350 -0.634 0.000 0.190 64 E C 0.216 176.964 176.600 0.247 0.000 0.971 64 E CA 0.490 56.999 56.400 0.182 0.000 0.821 64 E CB 0.520 30.289 29.700 0.114 0.000 0.777 64 E HN 0.591 nan 8.360 nan 0.000 0.460 65 R N -0.425 120.204 120.500 0.214 0.000 2.711 65 R HA 0.252 4.211 4.340 -0.634 0.000 0.284 65 R C -2.153 174.176 176.300 0.049 0.000 0.968 65 R CA -1.967 54.231 56.100 0.163 0.000 0.924 65 R CB 1.347 31.699 30.300 0.085 0.000 1.162 65 R HN -0.089 nan 8.270 nan 0.000 0.465 66 P HA -0.176 nan 4.420 nan 0.000 0.216 66 P C 0.253 177.407 177.300 -0.244 0.000 1.150 66 P CA 1.223 64.123 63.100 -0.334 0.000 0.843 66 P CB 0.357 31.872 31.700 -0.308 0.000 0.787 67 E N -0.230 119.891 120.200 -0.132 0.000 2.267 67 E HA -0.178 3.791 4.350 -0.634 0.000 0.197 67 E C 1.646 178.181 176.600 -0.107 0.000 0.998 67 E CA 0.890 57.223 56.400 -0.112 0.000 0.830 67 E CB -0.811 28.851 29.700 -0.064 0.000 0.751 67 E HN 0.473 nan 8.360 nan 0.000 0.491 68 E N -0.237 119.921 120.200 -0.070 0.000 2.338 68 E HA -0.093 3.877 4.350 -0.634 0.000 0.197 68 E C 1.679 178.277 176.600 -0.002 0.000 1.007 68 E CA 0.456 56.854 56.400 -0.003 0.000 0.849 68 E CB -0.108 29.668 29.700 0.126 0.000 0.774 68 E HN 0.367 nan 8.360 nan 0.000 0.506 69 M N 0.315 119.782 119.600 -0.221 0.000 2.159 69 M HA -0.193 3.907 4.480 -0.634 0.000 0.263 69 M C 2.434 178.631 176.300 -0.171 0.000 1.063 69 M CA 1.344 56.379 55.300 -0.441 0.000 1.110 69 M CB -0.274 31.805 32.600 -0.868 0.000 1.374 69 M HN 0.018 nan 8.290 nan 0.000 0.411 70 R N 2.005 122.398 120.500 -0.178 0.000 2.134 70 R HA -0.239 3.721 4.340 -0.634 0.000 0.248 70 R C 1.851 178.060 176.300 -0.152 0.000 1.143 70 R CA 2.480 58.497 56.100 -0.139 0.000 0.957 70 R CB -0.398 29.825 30.300 -0.128 0.000 0.867 70 R HN 0.475 nan 8.270 nan 0.000 0.441 71 K N -1.343 118.889 120.400 -0.281 0.000 2.504 71 K HA -0.115 3.824 4.320 -0.634 0.000 0.195 71 K C 0.402 176.705 176.600 -0.495 0.000 1.036 71 K CA 1.166 57.197 56.287 -0.428 0.000 0.984 71 K CB 0.088 32.256 32.500 -0.553 0.000 0.788 71 K HN 0.356 nan 8.250 nan 0.000 0.488 72 Y N 0.662 120.957 120.300 -0.008 0.000 2.531 72 Y HA 0.377 4.547 4.550 -0.633 0.000 0.249 72 Y C 0.069 176.026 175.900 0.095 0.000 1.168 72 Y CA -0.993 57.111 58.100 0.008 0.000 1.226 72 Y CB 0.457 38.811 38.460 -0.178 0.000 1.177 72 Y HN -0.097 nan 8.280 nan 0.000 0.527 73 I N 1.224 121.888 120.570 0.156 0.000 2.312 73 I HA 0.220 4.009 4.170 -0.634 0.000 0.290 73 I C -0.299 175.863 176.117 0.075 0.000 1.008 73 I CA -0.412 60.966 61.300 0.129 0.000 1.226 73 I CB 0.986 39.036 38.000 0.083 0.000 1.371 73 I HN -0.038 nan 8.210 nan 0.000 0.468 74 E N 3.770 124.025 120.200 0.091 0.000 2.283 74 E HA 0.125 4.094 4.350 -0.634 0.000 0.267 74 E C 0.779 177.411 176.600 0.054 0.000 1.045 74 E CA -0.334 56.105 56.400 0.065 0.000 0.884 74 E CB 0.834 30.580 29.700 0.077 0.000 1.106 74 E HN 0.517 nan 8.360 nan 0.000 0.408 75 E N 0.848 121.071 120.200 0.038 0.000 2.331 75 E HA -0.252 3.718 4.350 -0.634 0.000 0.199 75 E C 0.495 177.120 176.600 0.042 0.000 1.008 75 E CA 0.938 57.357 56.400 0.031 0.000 0.843 75 E CB 0.238 29.951 29.700 0.022 0.000 0.761 75 E HN 0.436 nan 8.360 nan 0.000 0.507 76 D N -0.074 120.358 120.400 0.053 0.000 2.277 76 D HA -0.024 4.236 4.640 -0.634 0.000 0.208 76 D C -0.135 176.215 176.300 0.083 0.000 0.962 76 D CA 0.495 54.532 54.000 0.063 0.000 0.865 76 D CB 0.112 40.950 40.800 0.064 0.000 0.939 76 D HN 0.007 nan 8.370 nan 0.000 0.510 77 T N 0.390 114.999 114.554 0.091 0.000 2.799 77 T HA 0.190 4.160 4.350 -0.634 0.000 0.296 77 T C 1.287 176.058 174.700 0.119 0.000 0.947 77 T CA 0.052 62.224 62.100 0.120 0.000 1.141 77 T CB 1.278 70.223 68.868 0.127 0.000 0.891 77 T HN 0.045 nan 8.240 nan 0.000 0.533 78 R N 1.547 122.145 120.500 0.162 0.000 2.344 78 R HA 0.261 4.221 4.340 -0.634 0.000 0.209 78 R C 1.045 177.477 176.300 0.221 0.000 0.886 78 R CA -0.172 56.039 56.100 0.186 0.000 1.040 78 R CB 0.937 31.365 30.300 0.212 0.000 1.114 78 R HN 0.669 nan 8.270 nan 0.000 0.547 79 G N 0.496 109.419 108.800 0.206 0.000 2.662 79 G HA2 0.508 4.087 3.960 -0.634 0.000 0.302 79 G HA3 0.508 4.087 3.960 -0.634 0.000 0.302 79 G C -1.321 173.592 174.900 0.021 0.000 1.389 79 G CA -0.238 44.859 45.100 -0.006 0.000 0.998 79 G HN -0.105 nan 8.290 nan 0.000 0.502 80 V N 1.773 121.559 119.914 -0.213 0.000 2.540 80 V HA 0.621 4.360 4.120 -0.634 0.000 0.302 80 V C -1.081 174.841 176.094 -0.286 0.000 1.035 80 V CA -0.634 61.663 62.300 -0.005 0.000 0.873 80 V CB 1.361 33.228 31.823 0.074 0.000 0.992 80 V HN 0.618 nan 8.190 nan 0.000 0.428 81 F N 5.112 125.166 119.950 0.174 0.000 2.493 81 F HA 0.712 4.858 4.527 -0.635 0.000 0.329 81 F C -0.101 175.829 175.800 0.218 0.000 1.126 81 F CA -0.596 57.495 58.000 0.152 0.000 0.937 81 F CB 1.688 40.714 39.000 0.043 0.000 1.146 81 F HN 0.212 nan 8.300 nan 0.000 0.442 82 I N 2.616 123.380 120.570 0.322 0.000 2.478 82 I HA 0.347 4.136 4.170 -0.634 0.000 0.287 82 I C -1.136 175.141 176.117 0.267 0.000 1.042 82 I CA -0.598 60.890 61.300 0.313 0.000 1.067 82 I CB 1.873 39.992 38.000 0.199 0.000 1.233 82 I HN 0.439 nan 8.210 nan 0.000 0.431 83 D N 4.853 125.418 120.400 0.275 0.000 2.340 83 D HA 0.284 4.544 4.640 -0.634 0.000 0.243 83 D C -0.017 176.360 176.300 0.127 0.000 0.988 83 D CA 0.096 54.200 54.000 0.174 0.000 0.959 83 D CB 1.402 42.282 40.800 0.134 0.000 1.226 83 D HN 0.466 nan 8.370 nan 0.000 0.509 84 E N 0.669 120.878 120.200 0.014 0.000 2.269 84 E HA -0.144 3.826 4.350 -0.634 0.000 0.223 84 E C 1.275 177.773 176.600 -0.170 0.000 1.244 84 E CA 0.647 56.978 56.400 -0.114 0.000 0.713 84 E CB -1.985 27.705 29.700 -0.017 0.000 1.178 84 E HN 0.406 nan 8.360 nan 0.000 0.370 85 V N -1.310 118.563 119.914 -0.069 0.000 3.078 85 V HA -0.244 3.495 4.120 -0.634 0.000 0.265 85 V C 2.356 178.385 176.094 -0.109 0.000 1.122 85 V CA 1.785 64.131 62.300 0.078 0.000 1.141 85 V CB -0.317 31.576 31.823 0.117 0.000 0.735 85 V HN 0.361 nan 8.190 nan 0.000 0.498 86 Q N 0.024 119.537 119.800 -0.480 0.000 2.364 86 Q HA -0.104 3.856 4.340 -0.634 0.000 0.207 86 Q C 1.654 177.285 176.000 -0.614 0.000 0.970 86 Q CA 1.549 56.899 55.803 -0.756 0.000 0.888 86 Q CB -0.686 27.042 28.738 -1.683 0.000 0.951 86 Q HN 0.612 nan 8.270 nan 0.000 0.469 87 F N -0.092 119.685 119.950 -0.289 0.000 2.754 87 F HA 0.312 4.456 4.527 -0.638 0.000 0.297 87 F C 0.679 176.358 175.800 -0.201 0.000 1.122 87 F CA -1.109 56.746 58.000 -0.243 0.000 1.400 87 F CB -0.244 38.574 39.000 -0.303 0.000 1.117 87 F HN -0.145 nan 8.300 nan 0.000 0.587 88 F N 0.946 120.961 119.950 0.109 0.000 2.450 88 F HA 0.073 4.220 4.527 -0.633 0.000 0.339 88 F C 1.316 177.158 175.800 0.070 0.000 1.146 88 F CA -0.447 57.600 58.000 0.079 0.000 1.267 88 F CB 0.167 39.192 39.000 0.042 0.000 1.178 88 F HN -0.158 nan 8.300 nan 0.000 0.585 89 N N 3.135 122.020 118.700 0.309 0.000 2.345 89 N HA -0.050 4.309 4.740 -0.634 0.000 0.243 89 N C -1.803 173.797 175.510 0.150 0.000 1.246 89 N CA -0.833 52.325 53.050 0.181 0.000 0.863 89 N CB 1.115 39.686 38.487 0.140 0.000 1.096 89 N HN 0.211 nan 8.380 nan 0.000 0.446 90 P HA -0.134 nan 4.420 nan 0.000 0.221 90 P C 1.279 178.634 177.300 0.092 0.000 1.145 90 P CA 1.042 64.193 63.100 0.086 0.000 0.795 90 P CB 0.012 31.739 31.700 0.046 0.000 0.775 91 S N -0.573 115.171 115.700 0.074 0.000 2.440 91 S HA -0.199 3.890 4.470 -0.634 0.000 0.240 91 S C 1.797 176.418 174.600 0.034 0.000 1.014 91 S CA 0.965 59.200 58.200 0.057 0.000 0.980 91 S CB -1.608 61.610 63.200 0.031 0.000 0.775 91 S HN 0.055 nan 8.310 nan 0.000 0.499 92 L N 0.753 121.984 121.223 0.013 0.000 2.187 92 L HA 0.030 3.990 4.340 -0.634 0.000 0.213 92 L C 2.001 178.856 176.870 -0.026 0.000 1.100 92 L CA 1.571 56.366 54.840 -0.074 0.000 0.765 92 L CB -0.940 41.056 42.059 -0.104 0.000 0.904 92 L HN 0.398 nan 8.230 nan 0.000 0.437 93 F N 0.239 120.144 119.950 -0.074 0.000 2.069 93 F HA -0.242 3.905 4.527 -0.635 0.000 0.298 93 F C 2.446 178.200 175.800 -0.076 0.000 1.113 93 F CA 2.106 60.066 58.000 -0.066 0.000 1.214 93 F CB -0.207 38.767 39.000 -0.043 0.000 0.978 93 F HN 0.123 nan 8.300 nan 0.000 0.474 94 E N 0.033 120.229 120.200 -0.007 0.000 2.208 94 E HA -0.100 3.869 4.350 -0.634 0.000 0.193 94 E C 2.451 178.952 176.600 -0.165 0.000 0.988 94 E CA 0.945 57.276 56.400 -0.115 0.000 0.828 94 E CB -0.274 29.452 29.700 0.044 0.000 0.763 94 E HN 0.357 nan 8.360 nan 0.000 0.478 95 V N 0.610 120.436 119.914 -0.148 0.000 2.358 95 V HA -0.209 3.530 4.120 -0.634 0.000 0.246 95 V C 2.492 178.457 176.094 -0.215 0.000 1.047 95 V CA 1.174 63.367 62.300 -0.177 0.000 1.035 95 V CB -0.338 31.364 31.823 -0.201 0.000 0.658 95 V HN 0.081 nan 8.190 nan 0.000 0.452 96 V N -0.299 119.466 119.914 -0.248 0.000 2.427 96 V HA -0.265 3.474 4.120 -0.634 0.000 0.248 96 V C 2.396 178.319 176.094 -0.286 0.000 1.051 96 V CA 2.233 64.376 62.300 -0.261 0.000 1.048 96 V CB -0.589 31.082 31.823 -0.254 0.000 0.666 96 V HN 0.529 nan 8.190 nan 0.000 0.456 97 K N 0.048 120.227 120.400 -0.370 0.000 2.032 97 K HA -0.226 3.713 4.320 -0.634 0.000 0.209 97 K C 1.854 178.323 176.600 -0.219 0.000 1.048 97 K CA 2.007 58.087 56.287 -0.345 0.000 0.927 97 K CB -0.224 32.016 32.500 -0.434 0.000 0.712 97 K HN 0.433 nan 8.250 nan 0.000 0.441 98 D N 0.640 120.929 120.400 -0.185 0.000 2.123 98 D HA -0.169 4.090 4.640 -0.634 0.000 0.196 98 D C 1.905 178.132 176.300 -0.122 0.000 0.992 98 D CA 1.072 54.992 54.000 -0.133 0.000 0.833 98 D CB -0.169 40.561 40.800 -0.118 0.000 0.954 98 D HN 0.225 nan 8.370 nan 0.000 0.455 99 L N 0.188 121.327 121.223 -0.139 0.000 2.046 99 L HA -0.146 3.814 4.340 -0.634 0.000 0.208 99 L C 2.525 179.328 176.870 -0.113 0.000 1.077 99 L CA 0.693 55.461 54.840 -0.119 0.000 0.747 99 L CB -0.392 41.587 42.059 -0.134 0.000 0.896 99 L HN 0.063 nan 8.230 nan 0.000 0.432 100 L N -0.643 120.496 121.223 -0.140 0.000 2.056 100 L HA -0.202 3.758 4.340 -0.634 0.000 0.207 100 L C 2.107 178.917 176.870 -0.100 0.000 1.078 100 L CA 0.986 55.747 54.840 -0.132 0.000 0.749 100 L CB -0.645 41.318 42.059 -0.161 0.000 0.901 100 L HN 0.256 nan 8.230 nan 0.000 0.433 101 D N 0.302 120.642 120.400 -0.100 0.000 2.264 101 D HA -0.109 4.150 4.640 -0.634 0.000 0.208 101 D C 1.813 178.079 176.300 -0.058 0.000 0.966 101 D CA 1.001 54.955 54.000 -0.077 0.000 0.864 101 D CB 0.001 40.754 40.800 -0.079 0.000 0.933 101 D HN 0.281 nan 8.370 nan 0.000 0.499 102 R N -0.627 119.838 120.500 -0.057 0.000 2.426 102 R HA 0.281 4.240 4.340 -0.634 0.000 0.263 102 R C 1.031 177.315 176.300 -0.027 0.000 0.961 102 R CA 0.357 56.434 56.100 -0.039 0.000 1.086 102 R CB 0.582 30.859 30.300 -0.037 0.000 1.186 102 R HN 0.061 nan 8.270 nan 0.000 0.537 103 G N 1.381 110.161 108.800 -0.032 0.000 2.157 103 G HA2 -0.271 3.309 3.960 -0.634 0.000 0.248 103 G HA3 -0.271 3.309 3.960 -0.634 0.000 0.248 103 G C 0.135 175.033 174.900 -0.004 0.000 0.979 103 G CA -0.296 44.795 45.100 -0.016 0.000 0.650 103 G HN 0.260 nan 8.290 nan 0.000 0.529 104 I N 1.896 122.453 120.570 -0.022 0.000 2.342 104 I HA 0.290 4.080 4.170 -0.634 0.000 0.291 104 I C -0.204 175.877 176.117 -0.060 0.000 1.010 104 I CA -0.822 60.470 61.300 -0.014 0.000 1.308 104 I CB 0.905 38.894 38.000 -0.019 0.000 1.400 104 I HN -0.038 nan 8.210 nan 0.000 0.488 105 D N 6.207 126.587 120.400 -0.033 0.000 2.345 105 D HA 0.302 4.561 4.640 -0.634 0.000 0.247 105 D C -0.422 175.710 176.300 -0.278 0.000 1.108 105 D CA 0.029 53.948 54.000 -0.135 0.000 0.894 105 D CB 2.031 42.848 40.800 0.028 0.000 1.203 105 D HN 0.060 nan 8.370 nan 0.000 0.430 106 V N 2.608 122.252 119.914 -0.449 0.000 2.588 106 V HA 0.407 4.147 4.120 -0.634 0.000 0.304 106 V C -0.618 175.070 176.094 -0.678 0.000 1.042 106 V CA -0.834 61.205 62.300 -0.436 0.000 0.877 106 V CB 1.275 32.924 31.823 -0.290 0.000 0.996 106 V HN 0.333 nan 8.190 nan 0.000 0.425 107 F N 2.680 122.320 119.950 -0.517 0.000 2.449 107 F HA 0.607 4.753 4.527 -0.635 0.000 0.342 107 F C 0.175 175.882 175.800 -0.155 0.000 1.127 107 F CA -0.501 57.285 58.000 -0.356 0.000 0.975 107 F CB 1.548 40.314 39.000 -0.389 0.000 1.146 107 F HN 0.371 nan 8.300 nan 0.000 0.444 108 C N 2.646 121.965 119.300 0.032 0.000 2.456 108 C HA 0.924 5.004 4.460 -0.634 0.000 0.325 108 C C 0.022 175.068 174.990 0.093 0.000 1.217 108 C CA -0.768 58.291 59.018 0.069 0.000 1.687 108 C CB 0.819 28.568 27.740 0.016 0.000 2.270 108 C HN 0.918 nan 8.230 nan 0.000 0.499 109 A N 1.992 124.876 122.820 0.107 0.000 2.371 109 A HA 1.010 4.950 4.320 -0.634 0.000 0.311 109 A C -0.246 177.347 177.584 0.015 0.000 1.068 109 A CA 0.040 52.124 52.037 0.079 0.000 0.744 109 A CB 1.290 20.358 19.000 0.113 0.000 1.239 109 A HN 1.581 nan 8.150 nan 0.000 0.435 110 G N 0.207 108.985 108.800 -0.037 0.000 2.466 110 G HA2 0.503 4.083 3.960 -0.634 0.000 0.291 110 G HA3 0.503 4.083 3.960 -0.634 0.000 0.291 110 G C -1.396 173.412 174.900 -0.152 0.000 1.460 110 G CA -0.888 44.125 45.100 -0.144 0.000 0.791 110 G HN 0.756 nan 8.290 nan 0.000 0.505 111 L N 1.326 122.384 121.223 -0.275 0.000 2.410 111 L HA 0.214 4.173 4.340 -0.634 0.000 0.273 111 L C 1.344 178.216 176.870 0.004 0.000 1.152 111 L CA -0.633 54.118 54.840 -0.147 0.000 0.855 111 L CB 0.965 42.903 42.059 -0.201 0.000 1.129 111 L HN 0.823 nan 8.230 nan 0.000 0.463 112 D N 2.839 123.282 120.400 0.071 0.000 2.137 112 D HA -0.034 4.226 4.640 -0.634 0.000 0.202 112 D C 0.387 176.784 176.300 0.163 0.000 0.970 112 D CA 1.057 55.117 54.000 0.100 0.000 0.837 112 D CB 0.111 40.934 40.800 0.039 0.000 0.981 112 D HN 0.259 nan 8.370 nan 0.000 0.475 113 L N 0.511 121.819 121.223 0.141 0.000 2.362 113 L HA 0.387 4.347 4.340 -0.634 0.000 0.271 113 L C 0.603 177.454 176.870 -0.031 0.000 1.002 113 L CA -0.971 53.872 54.840 0.005 0.000 0.818 113 L CB 2.188 44.221 42.059 -0.044 0.000 1.298 113 L HN 0.023 nan 8.230 nan 0.000 0.420 114 T N -3.189 111.116 114.554 -0.414 0.000 2.689 114 T HA 0.028 3.997 4.350 -0.634 0.000 0.308 114 T C 1.203 175.855 174.700 -0.080 0.000 1.021 114 T CA -0.082 61.766 62.100 -0.420 0.000 0.973 114 T CB 0.407 68.865 68.868 -0.684 0.000 1.113 114 T HN 0.802 nan 8.240 nan 0.000 0.522 115 H N -0.641 118.454 119.070 0.042 0.000 2.556 115 H HA 0.237 4.412 4.556 -0.635 0.000 0.268 115 H C 1.155 176.606 175.328 0.205 0.000 0.996 115 H CA 0.264 56.421 56.048 0.181 0.000 1.157 115 H CB 0.085 30.032 29.762 0.307 0.000 1.355 115 H HN 0.505 nan 8.280 nan 0.000 0.597 116 K N 0.811 121.042 120.400 -0.283 0.000 2.387 116 K HA 0.027 3.967 4.320 -0.634 0.000 0.203 116 K C -0.089 176.461 176.600 -0.083 0.000 1.030 116 K CA -0.111 56.093 56.287 -0.137 0.000 1.099 116 K CB 0.452 32.798 32.500 -0.256 0.000 0.863 116 K HN 0.357 nan 8.250 nan 0.000 0.529 117 Q N 0.443 120.173 119.800 -0.117 0.000 2.487 117 Q HA -0.206 3.754 4.340 -0.634 0.000 0.279 117 Q C -1.222 174.681 176.000 -0.162 0.000 1.228 117 Q CA 0.575 56.280 55.803 -0.164 0.000 0.873 117 Q CB -1.553 27.044 28.738 -0.234 0.000 1.260 117 Q HN 0.410 nan 8.270 nan 0.000 0.471 118 N N 0.795 119.374 118.700 -0.201 0.000 2.492 118 N HA 0.427 4.786 4.740 -0.634 0.000 0.289 118 N C -2.684 172.685 175.510 -0.235 0.000 1.133 118 N CA -1.648 51.284 53.050 -0.197 0.000 0.961 118 N CB 1.045 39.407 38.487 -0.207 0.000 1.186 118 N HN -0.097 nan 8.380 nan 0.000 0.493 119 P HA 0.055 nan 4.420 nan 0.000 0.271 119 P C -0.970 176.238 177.300 -0.153 0.000 1.216 119 P CA 0.079 63.110 63.100 -0.115 0.000 0.776 119 P CB 0.339 32.005 31.700 -0.057 0.000 0.881 120 F N 1.825 121.742 119.950 -0.055 0.000 2.444 120 F HA 0.112 4.256 4.527 -0.639 0.000 0.360 120 F C 1.898 177.673 175.800 -0.042 0.000 1.106 120 F CA 0.206 58.172 58.000 -0.056 0.000 1.170 120 F CB 0.385 39.327 39.000 -0.096 0.000 1.113 120 F HN 0.476 nan 8.300 nan 0.000 0.521 121 E N 1.745 122.046 120.200 0.170 0.000 2.085 121 E HA -0.193 3.776 4.350 -0.634 0.000 0.194 121 E C 1.500 178.143 176.600 0.072 0.000 0.994 121 E CA 1.903 58.350 56.400 0.079 0.000 0.801 121 E CB 0.285 30.018 29.700 0.055 0.000 0.743 121 E HN 0.726 nan 8.360 nan 0.000 0.453 122 T N 0.224 114.838 114.554 0.100 0.000 2.708 122 T HA -0.125 3.844 4.350 -0.634 0.000 0.266 122 T C 1.889 176.631 174.700 0.069 0.000 1.037 122 T CA 1.872 64.023 62.100 0.085 0.000 1.146 122 T CB -0.505 68.426 68.868 0.105 0.000 0.865 122 T HN 0.278 nan 8.240 nan 0.000 0.435 123 T N 2.292 116.877 114.554 0.053 0.000 2.708 123 T HA -0.057 3.913 4.350 -0.634 0.000 0.266 123 T C 2.424 177.151 174.700 0.046 0.000 1.037 123 T CA 1.145 63.267 62.100 0.036 0.000 1.146 123 T CB -0.691 68.187 68.868 0.016 0.000 0.865 123 T HN 0.423 nan 8.240 nan 0.000 0.435 124 A N 1.602 124.450 122.820 0.048 0.000 1.917 124 A HA -0.081 3.859 4.320 -0.634 0.000 0.219 124 A C 2.342 179.933 177.584 0.012 0.000 1.182 124 A CA 1.487 53.537 52.037 0.022 0.000 0.633 124 A CB -0.967 18.037 19.000 0.006 0.000 0.819 124 A HN 0.517 nan 8.150 nan 0.000 0.448 125 L N -1.128 120.100 121.223 0.009 0.000 2.109 125 L HA -0.102 3.858 4.340 -0.634 0.000 0.207 125 L C 2.485 179.452 176.870 0.162 0.000 1.086 125 L CA 0.771 55.602 54.840 -0.015 0.000 0.760 125 L CB -0.517 41.478 42.059 -0.108 0.000 0.910 125 L HN 0.342 nan 8.230 nan 0.000 0.437 126 L N -0.497 120.819 121.223 0.154 0.000 2.156 126 L HA -0.169 3.791 4.340 -0.634 0.000 0.208 126 L C 2.490 179.402 176.870 0.071 0.000 1.095 126 L CA 0.836 55.757 54.840 0.135 0.000 0.770 126 L CB -0.335 41.763 42.059 0.065 0.000 0.914 126 L HN 0.242 nan 8.230 nan 0.000 0.439 127 L N -0.859 120.392 121.223 0.048 0.000 2.079 127 L HA -0.224 3.736 4.340 -0.634 0.000 0.210 127 L C 2.704 179.592 176.870 0.030 0.000 1.081 127 L CA 1.185 56.039 54.840 0.024 0.000 0.752 127 L CB -0.553 41.516 42.059 0.016 0.000 0.896 127 L HN 0.244 nan 8.230 nan 0.000 0.433 128 S N 0.071 115.802 115.700 0.051 0.000 2.370 128 S HA -0.189 3.901 4.470 -0.634 0.000 0.226 128 S C 1.810 176.466 174.600 0.093 0.000 1.033 128 S CA 1.282 59.518 58.200 0.061 0.000 1.011 128 S CB -0.336 62.896 63.200 0.054 0.000 0.852 128 S HN 0.244 nan 8.310 nan 0.000 0.457 129 L N 1.659 122.969 121.223 0.146 0.000 2.240 129 L HA 0.368 4.327 4.340 -0.634 0.000 0.211 129 L C 1.105 177.959 176.870 -0.026 0.000 1.106 129 L CA 0.255 55.141 54.840 0.077 0.000 0.793 129 L CB -1.251 40.816 42.059 0.013 0.000 0.927 129 L HN 0.204 nan 8.230 nan 0.000 0.446 130 A N -0.308 122.495 122.820 -0.029 0.000 2.555 130 A HA -0.058 3.882 4.320 -0.634 0.000 0.233 130 A C 0.915 178.454 177.584 -0.075 0.000 1.060 130 A CA 0.704 52.696 52.037 -0.076 0.000 0.759 130 A CB -0.141 18.823 19.000 -0.060 0.000 0.995 130 A HN 0.520 nan 8.150 nan 0.000 0.506 131 D N -0.411 119.924 120.400 -0.109 0.000 2.216 131 D HA 0.102 4.362 4.640 -0.634 0.000 0.208 131 D C 0.234 176.489 176.300 -0.075 0.000 0.960 131 D CA 1.651 55.597 54.000 -0.090 0.000 0.861 131 D CB 0.213 40.946 40.800 -0.112 0.000 0.985 131 D HN 0.522 nan 8.370 nan 0.000 0.493 132 T N 0.149 114.645 114.554 -0.097 0.000 2.886 132 T HA 0.565 4.534 4.350 -0.634 0.000 0.292 132 T C -0.848 173.821 174.700 -0.053 0.000 1.012 132 T CA -0.674 61.387 62.100 -0.064 0.000 0.982 132 T CB 2.612 71.438 68.868 -0.071 0.000 1.018 132 T HN -0.326 nan 8.240 nan 0.000 0.451 133 V N 4.006 123.912 119.914 -0.014 0.000 2.540 133 V HA 0.550 4.290 4.120 -0.634 0.000 0.302 133 V C -0.533 175.582 176.094 0.035 0.000 1.035 133 V CA -0.816 61.487 62.300 0.004 0.000 0.873 133 V CB 1.634 33.460 31.823 0.004 0.000 0.992 133 V HN 0.781 nan 8.190 nan 0.000 0.428 134 I N 5.097 125.701 120.570 0.058 0.000 2.355 134 I HA 0.440 4.230 4.170 -0.634 0.000 0.288 134 I C -0.019 176.142 176.117 0.072 0.000 0.999 134 I CA -0.614 60.739 61.300 0.090 0.000 1.163 134 I CB 1.299 39.391 38.000 0.155 0.000 1.316 134 I HN 0.365 nan 8.210 nan 0.000 0.454 135 K N 6.464 126.898 120.400 0.056 0.000 2.234 135 K HA 0.426 4.366 4.320 -0.634 0.000 0.277 135 K C -0.533 176.092 176.600 0.042 0.000 1.038 135 K CA -0.833 55.476 56.287 0.038 0.000 0.888 135 K CB 1.695 34.205 32.500 0.017 0.000 1.091 135 K HN 0.339 nan 8.250 nan 0.000 0.467 136 K N 2.696 123.121 120.400 0.042 0.000 2.123 136 K HA 0.373 4.313 4.320 -0.634 0.000 0.259 136 K C -0.004 176.592 176.600 -0.005 0.000 0.960 136 K CA -0.558 55.760 56.287 0.052 0.000 0.872 136 K CB 1.765 34.313 32.500 0.081 0.000 1.079 136 K HN 0.386 nan 8.250 nan 0.000 0.440 137 K N 0.712 121.070 120.400 -0.069 0.000 2.208 137 K HA 0.644 4.583 4.320 -0.634 0.000 0.247 137 K C -0.564 175.974 176.600 -0.104 0.000 0.953 137 K CA -0.782 55.362 56.287 -0.238 0.000 0.837 137 K CB 2.086 34.185 32.500 -0.669 0.000 1.131 137 K HN 0.678 nan 8.250 nan 0.000 0.431 138 A N 1.335 124.140 122.820 -0.025 0.000 2.288 138 A HA 0.542 4.481 4.320 -0.634 0.000 0.328 138 A C -0.561 177.133 177.584 0.183 0.000 1.123 138 A CA -0.711 51.425 52.037 0.163 0.000 0.861 138 A CB 0.930 20.051 19.000 0.201 0.000 1.272 138 A HN 0.415 nan 8.150 nan 0.000 0.490 139 V N 0.488 120.563 119.914 0.269 0.000 2.555 139 V HA 0.123 3.863 4.120 -0.634 0.000 0.286 139 V C 0.724 176.908 176.094 0.150 0.000 1.044 139 V CA -0.462 61.969 62.300 0.218 0.000 1.026 139 V CB 0.659 32.580 31.823 0.164 0.000 0.981 139 V HN 0.925 nan 8.190 nan 0.000 0.480 140 C N 6.377 125.753 119.300 0.126 0.000 2.657 140 C HA 0.065 4.145 4.460 -0.634 0.000 0.404 140 C C 2.064 177.134 174.990 0.134 0.000 1.369 140 C CA -0.318 58.779 59.018 0.132 0.000 1.665 140 C CB -1.127 26.677 27.740 0.107 0.000 2.453 140 C HN 1.041 nan 8.230 nan 0.000 0.599 141 H N 4.323 123.434 119.070 0.069 0.000 2.457 141 H HA -0.120 4.453 4.556 0.027 0.000 0.297 141 H C 2.233 177.581 175.328 0.034 0.000 1.092 141 H CA 2.533 58.606 56.048 0.043 0.000 1.309 141 H CB 0.078 29.867 29.762 0.045 0.000 1.382 141 H HN 0.870 nan 8.280 nan 0.000 0.535 142 R N -0.013 120.628 120.500 0.236 0.000 2.074 142 R HA -0.017 3.943 4.340 -0.634 0.000 0.218 142 R C 2.418 178.772 176.300 0.090 0.000 1.137 142 R CA 1.293 57.497 56.100 0.174 0.000 0.998 142 R CB -0.358 30.021 30.300 0.132 0.000 0.895 142 R HN 0.370 nan 8.270 nan 0.000 0.442 143 C N -0.563 118.783 119.300 0.077 0.000 2.855 143 C HA 0.550 4.629 4.460 -0.634 0.000 0.279 143 C C 1.397 176.414 174.990 0.045 0.000 1.270 143 C CA -0.268 58.783 59.018 0.055 0.000 1.702 143 C CB -0.349 27.424 27.740 0.055 0.000 1.949 143 C HN 0.747 nan 8.230 nan 0.000 0.618 144 G N 1.056 109.881 108.800 0.041 0.000 2.205 144 G HA2 -0.219 3.361 3.960 -0.634 0.000 0.269 144 G HA3 -0.219 3.361 3.960 -0.634 0.000 0.269 144 G C -0.100 174.836 174.900 0.060 0.000 0.977 144 G CA 0.925 46.045 45.100 0.032 0.000 0.652 144 G HN 0.661 nan 8.290 nan 0.000 0.539 145 E N -1.016 119.229 120.200 0.076 0.000 2.349 145 E HA 0.343 4.313 4.350 -0.634 0.000 0.262 145 E C -0.104 176.589 176.600 0.156 0.000 1.088 145 E CA -1.045 55.415 56.400 0.100 0.000 0.899 145 E CB 0.463 30.210 29.700 0.078 0.000 1.044 145 E HN 0.186 nan 8.360 nan 0.000 0.420 146 Y N 3.927 124.246 120.300 0.032 0.000 2.623 146 Y HA 0.064 4.231 4.550 -0.638 0.000 0.341 146 Y C 0.187 176.112 175.900 0.042 0.000 1.292 146 Y CA -0.283 57.840 58.100 0.038 0.000 1.840 146 Y CB -0.841 37.638 38.460 0.032 0.000 1.865 146 Y HN 0.356 nan 8.280 nan 0.000 0.440 147 N N 1.471 120.111 118.700 -0.101 0.000 2.127 147 N HA 0.145 4.504 4.740 -0.634 0.000 0.229 147 N C -0.749 174.712 175.510 -0.082 0.000 1.374 147 N CA 0.090 53.066 53.050 -0.122 0.000 0.763 147 N CB -0.471 38.002 38.487 -0.022 0.000 1.269 147 N HN 0.260 nan 8.380 nan 0.000 0.516 148 A N 0.521 123.302 122.820 -0.064 0.000 2.362 148 A HA 0.550 4.490 4.320 -0.634 0.000 0.276 148 A C 1.079 178.654 177.584 -0.016 0.000 1.153 148 A CA 0.341 52.385 52.037 0.010 0.000 0.813 148 A CB 0.247 19.297 19.000 0.084 0.000 1.081 148 A HN 0.403 nan 8.150 nan 0.000 0.507 149 T N 0.295 114.852 114.554 0.004 0.000 2.975 149 T HA 0.411 4.380 4.350 -0.634 0.000 0.261 149 T C 0.287 174.993 174.700 0.011 0.000 0.984 149 T CA 0.047 62.141 62.100 -0.011 0.000 0.911 149 T CB -0.391 68.459 68.868 -0.031 0.000 1.127 149 T HN 0.381 nan 8.240 nan 0.000 0.514 150 L N 1.074 122.328 121.223 0.051 0.000 2.301 150 L HA 0.710 4.669 4.340 -0.634 0.000 0.264 150 L C -0.593 176.383 176.870 0.176 0.000 1.016 150 L CA -1.047 53.840 54.840 0.078 0.000 0.821 150 L CB 2.327 44.398 42.059 0.020 0.000 1.346 150 L HN -0.066 nan 8.230 nan 0.000 0.429 151 T N 2.040 116.726 114.554 0.219 0.000 2.856 151 T HA 0.678 4.648 4.350 -0.634 0.000 0.283 151 T C -1.188 173.751 174.700 0.399 0.000 1.008 151 T CA -0.392 61.868 62.100 0.266 0.000 0.997 151 T CB 2.022 70.998 68.868 0.180 0.000 0.992 151 T HN 0.219 nan 8.240 nan 0.000 0.454 152 L N 2.533 123.957 121.223 0.334 0.000 2.438 152 L HA 0.526 4.486 4.340 -0.634 0.000 0.270 152 L C -0.580 176.388 176.870 0.162 0.000 0.972 152 L CA -0.637 54.330 54.840 0.211 0.000 0.831 152 L CB 1.777 43.829 42.059 -0.011 0.000 1.273 152 L HN 0.488 nan 8.230 nan 0.000 0.405 153 K N 4.070 124.508 120.400 0.064 0.000 2.312 153 K HA 0.728 4.667 4.320 -0.634 0.000 0.287 153 K C -0.731 175.755 176.600 -0.191 0.000 1.062 153 K CA -0.043 56.097 56.287 -0.245 0.000 0.934 153 K CB 0.839 33.012 32.500 -0.544 0.000 1.027 153 K HN 0.656 nan 8.250 nan 0.000 0.478 168 K N 0.482 120.736 120.400 -0.243 0.000 2.433 168 K HA 0.941 4.881 4.320 -0.634 0.000 0.252 168 K C -1.093 175.310 176.600 -0.329 0.000 1.015 168 K CA -0.745 55.415 56.287 -0.211 0.000 0.860 168 K CB 1.269 nan 32.500 nan 0.000 1.359 168 K HN 0.849 nan 8.250 nan 0.000 0.452 169 Y N -0.050 120.281 120.300 0.052 0.000 2.387 169 Y HA 0.674 4.834 4.550 -0.649 0.000 0.336 169 Y C 0.617 176.626 175.900 0.182 0.000 1.067 169 Y CA -0.838 57.313 58.100 0.085 0.000 1.114 169 Y CB 1.707 40.234 38.460 0.111 0.000 1.208 169 Y HN 0.730 nan 8.280 nan 0.000 0.458 170 I N -0.228 120.524 120.570 0.303 0.000 3.042 170 I HA 1.004 4.793 4.170 -0.634 0.000 0.310 170 I C -1.124 175.191 176.117 0.330 0.000 1.117 170 I CA -1.334 60.129 61.300 0.272 0.000 1.003 170 I CB 2.207 40.161 38.000 -0.077 0.000 1.228 170 I HN 0.579 nan 8.210 nan 0.000 0.443 171 A N 3.594 126.637 122.820 0.371 0.000 2.305 171 A HA 0.841 4.781 4.320 -0.634 0.000 0.322 171 A C -0.346 177.382 177.584 0.240 0.000 1.187 171 A CA -0.388 51.831 52.037 0.303 0.000 0.825 171 A CB 1.078 20.282 19.000 0.340 0.000 1.164 171 A HN 1.267 nan 8.150 nan 0.000 0.498 172 V N -0.589 119.447 119.914 0.204 0.000 3.147 172 V HA 0.665 4.404 4.120 -0.634 0.000 0.306 172 V C 0.235 176.416 176.094 0.145 0.000 1.209 172 V CA -0.965 61.443 62.300 0.180 0.000 1.023 172 V CB 0.472 32.410 31.823 0.192 0.000 1.059 172 V HN 1.550 nan 8.190 nan 0.000 0.435 173 C N 1.677 121.046 119.300 0.114 0.000 2.563 173 C HA 0.607 4.687 4.460 -0.634 0.000 0.358 173 C C 2.026 177.077 174.990 0.101 0.000 1.336 173 C CA 0.194 59.258 59.018 0.078 0.000 2.454 173 C CB 0.375 28.148 27.740 0.055 0.000 2.448 173 C HN 1.225 nan 8.230 nan 0.000 0.670 174 R N 0.449 120.981 120.500 0.053 0.000 2.105 174 R HA -0.134 3.825 4.340 -0.634 0.000 0.239 174 R C 1.538 177.893 176.300 0.092 0.000 1.135 174 R CA 2.424 58.548 56.100 0.039 0.000 0.967 174 R CB -0.436 29.856 30.300 -0.013 0.000 0.861 174 R HN 0.865 nan 8.270 nan 0.000 0.442 175 D N -0.378 120.066 120.400 0.074 0.000 2.117 175 D HA -0.122 4.138 4.640 -0.634 0.000 0.198 175 D C 1.808 178.165 176.300 0.095 0.000 0.982 175 D CA 1.207 55.251 54.000 0.073 0.000 0.828 175 D CB -0.300 40.531 40.800 0.052 0.000 0.967 175 D HN 0.312 nan 8.370 nan 0.000 0.464 176 C N -0.066 119.298 119.300 0.107 0.000 2.457 176 C HA -0.092 3.988 4.460 -0.634 0.000 0.278 176 C C 2.447 177.512 174.990 0.126 0.000 1.309 176 C CA -0.183 58.897 59.018 0.103 0.000 1.735 176 C CB -1.103 26.698 27.740 0.101 0.000 1.992 176 C HN 0.381 nan 8.230 nan 0.000 0.493 177 Y N 2.719 123.042 120.300 0.037 0.000 2.081 177 Y HA -0.254 3.924 4.550 -0.620 0.000 0.280 177 Y C 2.368 178.285 175.900 0.028 0.000 1.163 177 Y CA 2.111 60.233 58.100 0.037 0.000 1.135 177 Y CB -0.355 38.127 38.460 0.037 0.000 0.970 177 Y HN 0.344 nan 8.280 nan 0.000 0.498 178 N N -0.827 118.055 118.700 0.303 0.000 2.309 178 N HA -0.132 4.227 4.740 -0.634 0.000 0.182 178 N C 1.666 177.227 175.510 0.085 0.000 1.018 178 N CA 1.690 54.854 53.050 0.189 0.000 0.876 178 N CB -0.573 37.996 38.487 0.137 0.000 0.972 178 N HN 0.402 nan 8.380 nan 0.000 0.434 179 T N 1.193 115.787 114.554 0.066 0.000 2.821 179 T HA 0.056 4.026 4.350 -0.634 0.000 0.267 179 T C 1.969 176.672 174.700 0.005 0.000 1.046 179 T CA 0.714 62.834 62.100 0.034 0.000 1.139 179 T CB 0.052 68.942 68.868 0.036 0.000 0.871 179 T HN 0.160 nan 8.240 nan 0.000 0.454 180 L N -0.040 121.169 121.223 -0.023 0.000 2.513 180 L HA 0.392 4.352 4.340 -0.634 0.000 0.222 180 L C 0.936 177.740 176.870 -0.110 0.000 1.096 180 L CA 0.034 54.833 54.840 -0.068 0.000 0.857 180 L CB -0.621 41.383 42.059 -0.092 0.000 1.026 180 L HN 0.306 nan 8.230 nan 0.000 0.469 181 K N 0.000 120.322 120.400 -0.129 0.000 2.780 181 K HA 0.000 3.940 4.320 -0.634 0.000 0.191 181 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 181 K CB 0.000 nan 32.500 nan 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543