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 2qjw_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSRGHCILA HGFESGPDAL KVTALAEVAE RLGWTHERPD FTDLDARRDL DATA SEQUENCE GQLGDVRGRL QRLLEIARAA TEKGPVVLAG SSLGSYIAAQ VSLQVPTRAL DATA SEQUENCE FLXVPPTKXG PLPALDAAAV PISIVHAWHD ELIPAADVIA WAQARSARLL DATA SEQUENCE LVDDGHRLGA HVQAASRAFA ELLQSL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 0 G C 0.000 174.864 174.900 -0.059 0.000 0.946 0 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 3 R N 2.516 122.787 120.500 -0.382 0.000 2.152 3 R HA 0.347 4.666 4.340 -0.035 0.000 0.232 3 R C 1.142 176.944 176.300 -0.831 0.000 1.117 3 R CA 1.192 56.947 56.100 -0.575 0.000 0.981 3 R CB -0.481 29.369 30.300 -0.749 0.000 0.870 3 R HN 1.206 nan 8.270 nan 0.000 0.451 4 G N -0.621 107.712 108.800 -0.777 0.000 2.359 4 G HA2 0.094 4.033 3.960 -0.035 0.000 0.293 4 G HA3 0.094 4.033 3.960 -0.035 0.000 0.293 4 G C -2.080 172.868 174.900 0.080 0.000 1.300 4 G CA -0.580 44.289 45.100 -0.386 0.000 0.888 4 G HN 0.362 nan 8.290 nan 0.000 0.541 5 H N -1.467 117.797 119.070 0.324 0.000 2.600 5 H HA 0.698 5.231 4.556 -0.038 0.000 0.357 5 H C -0.607 174.982 175.328 0.435 0.000 1.106 5 H CA -0.435 55.827 56.048 0.357 0.000 1.193 5 H CB 1.594 31.467 29.762 0.185 0.000 1.594 5 H HN 0.690 nan 8.280 nan 0.000 0.526 6 C N 6.446 125.735 119.300 -0.018 0.000 2.303 6 C HA 0.487 4.926 4.460 -0.035 0.000 0.326 6 C C 0.084 174.958 174.990 -0.193 0.000 1.285 6 C CA -0.820 58.194 59.018 -0.007 0.000 1.675 6 C CB -0.719 27.101 27.740 0.133 0.000 2.289 6 C HN 0.654 nan 8.230 nan 0.000 0.512 7 I N 4.367 124.920 120.570 -0.028 0.000 2.330 7 I HA 0.375 4.525 4.170 -0.035 0.000 0.289 7 I C -0.543 175.606 176.117 0.054 0.000 1.001 7 I CA -0.089 61.227 61.300 0.027 0.000 1.193 7 I CB 0.735 38.803 38.000 0.114 0.000 1.345 7 I HN 0.427 nan 8.210 nan 0.000 0.461 8 L N 6.697 127.955 121.223 0.057 0.000 2.294 8 L HA 0.674 4.993 4.340 -0.035 0.000 0.283 8 L C 0.121 177.057 176.870 0.110 0.000 1.015 8 L CA -0.557 54.303 54.840 0.034 0.000 0.831 8 L CB 1.467 43.526 42.059 -0.000 0.000 1.217 8 L HN 0.631 nan 8.230 nan 0.000 0.420 9 A N 1.998 124.882 122.820 0.107 0.000 2.249 9 A HA 0.544 4.844 4.320 -0.035 0.000 0.314 9 A C -0.272 177.366 177.584 0.091 0.000 1.290 9 A CA -0.579 51.563 52.037 0.175 0.000 0.893 9 A CB -0.038 18.993 19.000 0.052 0.000 1.165 9 A HN 0.845 nan 8.150 nan 0.000 0.530 10 H N 1.337 120.539 119.070 0.220 0.000 2.757 10 H HA 0.537 5.072 4.556 -0.035 0.000 0.370 10 H C 0.707 176.095 175.328 0.099 0.000 1.172 10 H CA 0.058 56.187 56.048 0.135 0.000 1.426 10 H CB 0.433 30.281 29.762 0.144 0.000 1.438 10 H HN 0.580 nan 8.280 nan 0.000 0.612 11 G N 0.584 109.541 108.800 0.261 0.000 2.621 11 G HA2 0.211 4.151 3.960 -0.035 0.000 0.271 11 G HA3 0.211 4.151 3.960 -0.035 0.000 0.271 11 G C -0.921 174.179 174.900 0.333 0.000 1.236 11 G CA -0.795 44.431 45.100 0.210 0.000 0.958 11 G HN 0.686 nan 8.290 nan 0.000 0.512 12 F N 0.314 120.331 119.950 0.112 0.000 2.578 12 F HA 0.175 4.681 4.527 -0.035 0.000 0.376 12 F C 1.393 177.264 175.800 0.118 0.000 1.085 12 F CA 0.634 58.695 58.000 0.101 0.000 1.260 12 F CB 0.161 39.183 39.000 0.037 0.000 1.095 12 F HN 0.843 nan 8.300 nan 0.000 0.573 13 E N 1.819 121.675 120.200 -0.573 0.000 2.971 13 E HA -0.293 4.036 4.350 -0.035 0.000 0.278 13 E C 0.229 176.719 176.600 -0.184 0.000 1.009 13 E CA 0.690 56.803 56.400 -0.478 0.000 0.862 13 E CB -1.313 28.037 29.700 -0.583 0.000 1.436 13 E HN 0.573 nan 8.360 nan 0.000 0.434 14 S N -1.607 114.049 115.700 -0.074 0.000 2.496 14 S HA 0.861 5.310 4.470 -0.035 0.000 0.260 14 S C 0.268 174.630 174.600 -0.397 0.000 1.122 14 S CA 0.109 58.241 58.200 -0.112 0.000 1.019 14 S CB 1.880 65.100 63.200 0.034 0.000 1.226 14 S HN 0.396 nan 8.310 nan 0.000 0.502 15 G N -0.397 108.023 108.800 -0.633 0.000 2.550 15 G HA2 0.447 4.386 3.960 -0.035 0.000 0.293 15 G HA3 0.447 4.386 3.960 -0.035 0.000 0.293 15 G C -2.786 171.778 174.900 -0.559 0.000 1.402 15 G CA -0.619 43.941 45.100 -0.899 0.000 0.784 15 G HN 0.376 nan 8.290 nan 0.000 0.482 16 P HA 0.060 nan 4.420 nan 0.000 0.230 16 P C 0.095 177.393 177.300 -0.003 0.000 1.158 16 P CA 0.919 64.028 63.100 0.014 0.000 0.769 16 P CB 0.384 32.106 31.700 0.036 0.000 0.807 17 D N -0.551 119.820 120.400 -0.049 0.000 2.363 17 D HA 0.189 4.808 4.640 -0.035 0.000 0.214 17 D C 0.907 177.190 176.300 -0.029 0.000 1.093 17 D CA -0.102 53.882 54.000 -0.027 0.000 0.837 17 D CB 0.193 40.975 40.800 -0.030 0.000 0.948 17 D HN 0.090 nan 8.370 nan 0.000 0.507 18 A N 0.565 123.363 122.820 -0.038 0.000 2.466 18 A HA 0.362 4.661 4.320 -0.035 0.000 0.238 18 A C 2.084 179.664 177.584 -0.007 0.000 1.074 18 A CA 0.226 52.248 52.037 -0.025 0.000 0.774 18 A CB 0.133 19.121 19.000 -0.020 0.000 1.015 18 A HN 0.209 nan 8.150 nan 0.000 0.498 19 L N 1.810 123.028 121.223 -0.008 0.000 1.990 19 L HA -0.190 4.129 4.340 -0.035 0.000 0.213 19 L C 2.311 179.178 176.870 -0.004 0.000 1.072 19 L CA 2.987 57.823 54.840 -0.006 0.000 0.755 19 L CB -1.953 40.103 42.059 -0.006 0.000 0.889 19 L HN 0.956 nan 8.230 nan 0.000 0.432 20 K N -0.195 120.204 120.400 -0.002 0.000 2.062 20 K HA -0.024 4.275 4.320 -0.035 0.000 0.205 20 K C 2.152 178.744 176.600 -0.015 0.000 1.051 20 K CA 1.446 57.730 56.287 -0.005 0.000 0.941 20 K CB -0.423 32.073 32.500 -0.007 0.000 0.719 20 K HN 0.677 nan 8.250 nan 0.000 0.440 21 V N -0.869 119.046 119.914 0.001 0.000 2.515 21 V HA -0.171 3.928 4.120 -0.035 0.000 0.250 21 V C 1.959 178.045 176.094 -0.014 0.000 1.058 21 V CA 1.903 64.201 62.300 -0.003 0.000 1.064 21 V CB -1.082 30.776 31.823 0.058 0.000 0.675 21 V HN 0.131 nan 8.190 nan 0.000 0.461 22 T N 1.168 115.720 114.554 -0.004 0.000 2.746 22 T HA -0.022 4.307 4.350 -0.035 0.000 0.267 22 T C 2.196 176.879 174.700 -0.028 0.000 1.039 22 T CA 1.945 64.040 62.100 -0.008 0.000 1.142 22 T CB -0.545 68.323 68.868 -0.001 0.000 0.866 22 T HN 0.747 nan 8.240 nan 0.000 0.444 23 A N 1.339 124.144 122.820 -0.025 0.000 1.902 23 A HA 0.011 4.310 4.320 -0.035 0.000 0.217 23 A C 2.291 179.853 177.584 -0.036 0.000 1.181 23 A CA 1.165 53.187 52.037 -0.025 0.000 0.623 23 A CB -0.805 18.187 19.000 -0.013 0.000 0.818 23 A HN 0.478 nan 8.150 nan 0.000 0.443 24 L N -0.986 120.198 121.223 -0.065 0.000 2.093 24 L HA -0.161 4.158 4.340 -0.035 0.000 0.208 24 L C 3.071 179.916 176.870 -0.043 0.000 1.085 24 L CA 0.954 55.741 54.840 -0.088 0.000 0.755 24 L CB -0.663 41.184 42.059 -0.352 0.000 0.904 24 L HN 0.456 nan 8.230 nan 0.000 0.435 25 A N 0.073 122.821 122.820 -0.120 0.000 1.933 25 A HA -0.234 4.066 4.320 -0.035 0.000 0.218 25 A C 2.312 179.658 177.584 -0.397 0.000 1.175 25 A CA 1.928 53.770 52.037 -0.325 0.000 0.628 25 A CB -0.584 18.290 19.000 -0.211 0.000 0.814 25 A HN 0.345 nan 8.150 nan 0.000 0.444 26 E N -0.559 119.536 120.200 -0.175 0.000 2.110 26 E HA -0.117 4.212 4.350 -0.035 0.000 0.193 26 E C 2.013 178.563 176.600 -0.083 0.000 0.988 26 E CA 1.379 57.714 56.400 -0.108 0.000 0.804 26 E CB -0.655 29.016 29.700 -0.047 0.000 0.745 26 E HN 0.429 nan 8.360 nan 0.000 0.458 27 V N 0.979 120.862 119.914 -0.052 0.000 2.307 27 V HA -0.153 3.947 4.120 -0.035 0.000 0.245 27 V C 2.850 178.896 176.094 -0.080 0.000 1.045 27 V CA 1.911 64.185 62.300 -0.044 0.000 1.024 27 V CB -1.206 30.628 31.823 0.018 0.000 0.651 27 V HN 0.627 nan 8.190 nan 0.000 0.449 28 A N 0.006 122.783 122.820 -0.073 0.000 1.892 28 A HA -0.313 3.986 4.320 -0.035 0.000 0.218 28 A C 2.182 179.816 177.584 0.084 0.000 1.188 28 A CA 2.338 54.361 52.037 -0.024 0.000 0.631 28 A CB -0.631 18.393 19.000 0.041 0.000 0.822 28 A HN 0.576 nan 8.150 nan 0.000 0.447 29 E N 0.047 120.225 120.200 -0.036 0.000 2.070 29 E HA -0.202 4.128 4.350 -0.035 0.000 0.197 29 E C 2.138 178.794 176.600 0.094 0.000 1.004 29 E CA 1.834 58.303 56.400 0.114 0.000 0.805 29 E CB -0.252 29.492 29.700 0.074 0.000 0.744 29 E HN 0.603 nan 8.360 nan 0.000 0.451 30 R N -0.563 119.961 120.500 0.040 0.000 2.189 30 R HA 0.038 4.357 4.340 -0.035 0.000 0.223 30 R C 1.929 178.258 176.300 0.047 0.000 1.092 30 R CA 0.955 57.075 56.100 0.033 0.000 0.989 30 R CB -0.099 30.204 30.300 0.006 0.000 0.876 30 R HN 0.261 nan 8.270 nan 0.000 0.457 31 L N -0.768 120.498 121.223 0.072 0.000 2.607 31 L HA 0.238 4.557 4.340 -0.035 0.000 0.228 31 L C 0.962 177.965 176.870 0.222 0.000 1.123 31 L CA 0.234 55.148 54.840 0.123 0.000 0.890 31 L CB 0.502 42.605 42.059 0.074 0.000 1.103 31 L HN 0.406 nan 8.230 nan 0.000 0.468 32 G N -1.089 107.822 108.800 0.185 0.000 2.141 32 G HA2 -0.261 3.678 3.960 -0.035 0.000 0.242 32 G HA3 -0.261 3.678 3.960 -0.035 0.000 0.242 32 G C -0.341 174.602 174.900 0.072 0.000 0.982 32 G CA -0.452 44.714 45.100 0.109 0.000 0.662 32 G HN 0.220 nan 8.290 nan 0.000 0.527 33 W N 1.382 122.709 121.300 0.046 0.000 2.381 33 W HA 0.617 5.277 4.660 0.000 0.000 0.329 33 W C 1.267 177.885 176.519 0.165 0.000 1.157 33 W CA 0.215 57.606 57.345 0.077 0.000 1.240 33 W CB 0.833 30.315 29.460 0.036 0.000 1.199 33 W HN 0.371 nan 8.180 nan 0.000 0.579 34 T N -0.247 114.506 114.554 0.332 0.000 2.816 34 T HA 0.615 4.944 4.350 -0.035 0.000 0.282 34 T C -0.687 174.185 174.700 0.286 0.000 0.993 34 T CA -0.249 62.021 62.100 0.283 0.000 0.994 34 T CB 1.034 70.072 68.868 0.283 0.000 1.025 34 T HN 0.577 nan 8.240 nan 0.000 0.529 35 H N -2.153 116.986 119.070 0.116 0.000 3.068 35 H HA 0.716 5.250 4.556 -0.037 0.000 0.342 35 H C -1.297 174.036 175.328 0.008 0.000 1.284 35 H CA -1.121 54.867 56.048 -0.099 0.000 1.181 35 H CB 1.285 31.057 29.762 0.017 0.000 1.898 35 H HN 0.946 nan 8.280 nan 0.000 0.540 36 E N 1.256 121.485 120.200 0.049 0.000 2.390 36 E HA 0.534 4.863 4.350 -0.035 0.000 0.277 36 E C -1.238 175.426 176.600 0.107 0.000 0.939 36 E CA -1.385 55.082 56.400 0.112 0.000 0.769 36 E CB 2.532 32.326 29.700 0.157 0.000 1.251 36 E HN 0.675 nan 8.360 nan 0.000 0.450 37 R N 2.212 122.770 120.500 0.097 0.000 2.363 37 R HA 0.351 4.670 4.340 -0.035 0.000 0.297 37 R C -2.527 173.789 176.300 0.026 0.000 1.208 37 R CA -1.727 54.427 56.100 0.090 0.000 1.121 37 R CB 1.358 31.721 30.300 0.105 0.000 1.124 37 R HN 0.374 nan 8.270 nan 0.000 0.561 38 P HA -0.037 nan 4.420 nan 0.000 0.272 38 P C -0.756 176.288 177.300 -0.427 0.000 1.223 38 P CA -0.205 62.704 63.100 -0.319 0.000 0.784 38 P CB 0.658 32.026 31.700 -0.553 0.000 0.923 39 D N 1.414 121.590 120.400 -0.374 0.000 2.317 39 D HA 0.168 4.787 4.640 -0.035 0.000 0.234 39 D C -0.514 175.643 176.300 -0.238 0.000 1.112 39 D CA -0.244 53.674 54.000 -0.137 0.000 0.840 39 D CB 0.145 40.906 40.800 -0.065 0.000 1.078 39 D HN 0.163 nan 8.370 nan 0.000 0.486 40 F N 1.174 121.330 119.950 0.343 0.000 2.639 40 F HA 0.059 4.565 4.527 -0.035 0.000 0.302 40 F C 2.359 178.275 175.800 0.194 0.000 1.097 40 F CA -0.213 57.881 58.000 0.156 0.000 1.294 40 F CB 0.160 39.121 39.000 -0.065 0.000 1.027 40 F HN 0.315 nan 8.300 nan 0.000 0.550 41 T N -2.577 112.164 114.554 0.313 0.000 2.833 41 T HA -0.212 4.117 4.350 -0.035 0.000 0.269 41 T C 1.701 176.464 174.700 0.104 0.000 1.054 41 T CA 1.564 63.759 62.100 0.158 0.000 1.135 41 T CB -0.379 68.507 68.868 0.030 0.000 0.869 41 T HN 0.361 nan 8.240 nan 0.000 0.466 42 D N 1.997 122.459 120.400 0.103 0.000 2.117 42 D HA -0.094 4.525 4.640 -0.035 0.000 0.198 42 D C 2.139 178.498 176.300 0.099 0.000 0.982 42 D CA 0.789 54.836 54.000 0.078 0.000 0.828 42 D CB -0.698 40.139 40.800 0.063 0.000 0.967 42 D HN 0.432 nan 8.370 nan 0.000 0.464 43 L N 0.450 121.761 121.223 0.145 0.000 2.072 43 L HA -0.111 4.209 4.340 -0.035 0.000 0.205 43 L C 2.107 179.074 176.870 0.161 0.000 1.079 43 L CA 1.319 56.249 54.840 0.152 0.000 0.752 43 L CB -0.362 41.814 42.059 0.195 0.000 0.906 43 L HN -0.132 nan 8.230 nan 0.000 0.436 44 D N 0.449 120.957 120.400 0.181 0.000 2.178 44 D HA -0.133 4.486 4.640 -0.035 0.000 0.201 44 D C 2.122 178.517 176.300 0.159 0.000 0.980 44 D CA 1.369 55.497 54.000 0.213 0.000 0.842 44 D CB -0.021 40.804 40.800 0.041 0.000 0.948 44 D HN 0.297 nan 8.370 nan 0.000 0.472 45 A N 0.485 123.349 122.820 0.073 0.000 2.209 45 A HA -0.049 4.250 4.320 -0.035 0.000 0.212 45 A C 1.111 178.743 177.584 0.081 0.000 1.158 45 A CA 0.344 52.413 52.037 0.052 0.000 0.742 45 A CB -0.063 18.950 19.000 0.022 0.000 0.790 45 A HN -0.052 nan 8.150 nan 0.000 0.472 46 R N 0.517 121.077 120.500 0.100 0.000 3.657 46 R HA 0.124 4.443 4.340 -0.035 0.000 0.220 46 R C 0.816 177.165 176.300 0.082 0.000 1.548 46 R CA -0.182 55.966 56.100 0.080 0.000 1.465 46 R CB -0.408 29.935 30.300 0.072 0.000 1.330 46 R HN 0.388 nan 8.270 nan 0.000 0.707 47 R N 0.640 121.190 120.500 0.082 0.000 2.170 47 R HA -0.132 4.187 4.340 -0.035 0.000 0.242 47 R C 1.550 177.873 176.300 0.039 0.000 1.145 47 R CA 1.803 57.944 56.100 0.068 0.000 0.984 47 R CB -0.693 29.645 30.300 0.064 0.000 0.869 47 R HN 0.708 nan 8.270 nan 0.000 0.455 48 D N 0.322 120.743 120.400 0.035 0.000 2.263 48 D HA -0.149 4.471 4.640 -0.035 0.000 0.208 48 D C 1.398 177.710 176.300 0.019 0.000 0.971 48 D CA 1.002 55.016 54.000 0.024 0.000 0.867 48 D CB -0.102 40.712 40.800 0.023 0.000 0.929 48 D HN 0.372 nan 8.370 nan 0.000 0.492 49 L N -0.325 120.913 121.223 0.025 0.000 2.667 49 L HA 0.418 4.737 4.340 -0.035 0.000 0.232 49 L C 0.985 177.857 176.870 0.003 0.000 1.138 49 L CA -0.030 54.821 54.840 0.017 0.000 0.921 49 L CB 0.463 42.538 42.059 0.027 0.000 1.180 49 L HN 0.201 nan 8.230 nan 0.000 0.487 50 G N -0.818 107.980 108.800 -0.003 0.000 2.333 50 G HA2 -0.073 3.866 3.960 -0.035 0.000 0.330 50 G HA3 -0.073 3.866 3.960 -0.035 0.000 0.330 50 G C -0.347 174.528 174.900 -0.042 0.000 1.465 50 G CA -0.696 44.384 45.100 -0.032 0.000 0.996 50 G HN -0.042 nan 8.290 nan 0.000 0.655 51 Q N -0.759 118.990 119.800 -0.086 0.000 2.291 51 Q HA 0.077 4.396 4.340 -0.035 0.000 0.205 51 Q C 1.801 177.648 176.000 -0.254 0.000 0.970 51 Q CA 0.910 56.643 55.803 -0.116 0.000 0.876 51 Q CB 0.062 28.723 28.738 -0.128 0.000 0.935 51 Q HN 0.470 nan 8.270 nan 0.000 0.455 52 L N -0.236 120.795 121.223 -0.320 0.000 2.872 52 L HA 0.275 4.594 4.340 -0.035 0.000 0.245 52 L C 0.775 177.603 176.870 -0.069 0.000 1.211 52 L CA -0.202 54.283 54.840 -0.592 0.000 1.013 52 L CB 0.115 41.818 42.059 -0.594 0.000 1.326 52 L HN 0.230 nan 8.230 nan 0.000 0.525 53 G N 0.864 109.704 108.800 0.067 0.000 2.553 53 G HA2 -0.320 3.619 3.960 -0.035 0.000 0.242 53 G HA3 -0.320 3.619 3.960 -0.035 0.000 0.242 53 G C -0.251 174.690 174.900 0.068 0.000 1.277 53 G CA -0.120 45.063 45.100 0.140 0.000 0.910 53 G HN 0.304 nan 8.290 nan 0.000 0.576 54 D N 0.701 121.153 120.400 0.087 0.000 2.551 54 D HA 0.415 5.034 4.640 -0.035 0.000 0.223 54 D C 1.820 178.152 176.300 0.053 0.000 1.144 54 D CA 0.430 54.468 54.000 0.063 0.000 1.025 54 D CB 0.299 41.143 40.800 0.074 0.000 1.085 54 D HN 0.361 nan 8.370 nan 0.000 0.506 55 V N 2.593 122.522 119.914 0.025 0.000 2.358 55 V HA -0.236 3.863 4.120 -0.035 0.000 0.246 55 V C 2.682 178.798 176.094 0.037 0.000 1.047 55 V CA 1.329 63.639 62.300 0.015 0.000 1.035 55 V CB -0.434 31.376 31.823 -0.021 0.000 0.658 55 V HN 0.375 nan 8.190 nan 0.000 0.452 56 R N 0.279 120.802 120.500 0.039 0.000 2.120 56 R HA -0.073 4.246 4.340 -0.035 0.000 0.234 56 R C 2.470 178.799 176.300 0.048 0.000 1.123 56 R CA 1.010 57.136 56.100 0.043 0.000 0.975 56 R CB -1.677 28.645 30.300 0.037 0.000 0.866 56 R HN 0.745 nan 8.270 nan 0.000 0.446 57 G N 0.380 109.214 108.800 0.057 0.000 2.408 57 G HA2 -0.253 3.686 3.960 -0.035 0.000 0.217 57 G HA3 -0.253 3.686 3.960 -0.035 0.000 0.217 57 G C 1.588 176.551 174.900 0.105 0.000 1.150 57 G CA 0.606 45.752 45.100 0.078 0.000 0.776 57 G HN 0.372 nan 8.290 nan 0.000 0.542 58 R N -0.428 120.118 120.500 0.076 0.000 2.073 58 R HA 0.060 4.379 4.340 -0.035 0.000 0.234 58 R C 2.667 178.970 176.300 0.005 0.000 1.134 58 R CA 1.004 57.114 56.100 0.017 0.000 0.952 58 R CB -0.401 29.790 30.300 -0.181 0.000 0.850 58 R HN 0.342 nan 8.270 nan 0.000 0.433 59 L N 0.188 121.413 121.223 0.003 0.000 2.012 59 L HA -0.240 4.079 4.340 -0.035 0.000 0.210 59 L C 2.670 179.567 176.870 0.045 0.000 1.073 59 L CA 1.388 56.231 54.840 0.005 0.000 0.748 59 L CB -0.411 41.654 42.059 0.009 0.000 0.891 59 L HN 0.176 nan 8.230 nan 0.000 0.431 60 Q N 0.307 120.143 119.800 0.061 0.000 2.079 60 Q HA -0.219 4.101 4.340 -0.035 0.000 0.200 60 Q C 2.247 178.303 176.000 0.093 0.000 0.974 60 Q CA 1.596 57.438 55.803 0.066 0.000 0.840 60 Q CB -0.135 28.638 28.738 0.058 0.000 0.898 60 Q HN 0.264 nan 8.270 nan 0.000 0.430 61 R N -0.675 119.909 120.500 0.140 0.000 2.066 61 R HA -0.131 4.188 4.340 -0.035 0.000 0.232 61 R C 2.086 178.503 176.300 0.194 0.000 1.131 61 R CA 1.433 57.635 56.100 0.171 0.000 0.955 61 R CB -0.475 29.969 30.300 0.240 0.000 0.851 61 R HN 0.398 nan 8.270 nan 0.000 0.432 62 L N 1.141 122.525 121.223 0.268 0.000 2.046 62 L HA -0.134 4.185 4.340 -0.035 0.000 0.208 62 L C 2.102 179.049 176.870 0.128 0.000 1.077 62 L CA 1.464 56.442 54.840 0.230 0.000 0.747 62 L CB -0.716 41.459 42.059 0.194 0.000 0.896 62 L HN 0.326 nan 8.230 nan 0.000 0.432 63 L N 0.146 121.422 121.223 0.089 0.000 2.012 63 L HA -0.239 4.080 4.340 -0.035 0.000 0.210 63 L C 2.473 179.381 176.870 0.065 0.000 1.073 63 L CA 2.314 57.192 54.840 0.063 0.000 0.748 63 L CB -0.902 41.184 42.059 0.045 0.000 0.891 63 L HN 0.602 nan 8.230 nan 0.000 0.431 64 E N -0.486 119.754 120.200 0.067 0.000 2.077 64 E HA -0.244 4.085 4.350 -0.035 0.000 0.193 64 E C 2.284 178.919 176.600 0.058 0.000 0.989 64 E CA 1.780 58.212 56.400 0.054 0.000 0.800 64 E CB -0.624 29.104 29.700 0.047 0.000 0.746 64 E HN 0.592 nan 8.360 nan 0.000 0.452 65 I N 1.692 122.307 120.570 0.075 0.000 2.226 65 I HA -0.257 3.892 4.170 -0.035 0.000 0.245 65 I C 2.664 178.840 176.117 0.098 0.000 1.100 65 I CA 1.089 62.438 61.300 0.081 0.000 1.374 65 I CB -0.344 37.714 38.000 0.096 0.000 1.057 65 I HN 0.171 nan 8.210 nan 0.000 0.413 66 A N 0.758 123.642 122.820 0.106 0.000 1.898 66 A HA -0.231 4.068 4.320 -0.035 0.000 0.216 66 A C 2.323 179.958 177.584 0.085 0.000 1.181 66 A CA 1.724 53.829 52.037 0.113 0.000 0.620 66 A CB -0.497 18.564 19.000 0.102 0.000 0.819 66 A HN 0.284 nan 8.150 nan 0.000 0.442 67 R N 0.455 120.993 120.500 0.064 0.000 2.083 67 R HA -0.093 4.226 4.340 -0.035 0.000 0.237 67 R C 2.133 178.455 176.300 0.036 0.000 1.137 67 R CA 2.187 58.315 56.100 0.046 0.000 0.951 67 R CB -1.012 29.311 30.300 0.038 0.000 0.851 67 R HN 0.382 nan 8.270 nan 0.000 0.434 68 A N 0.238 123.077 122.820 0.031 0.000 1.908 68 A HA -0.106 4.194 4.320 -0.035 0.000 0.218 68 A C 2.416 179.998 177.584 -0.003 0.000 1.181 68 A CA 2.091 54.134 52.037 0.011 0.000 0.627 68 A CB -1.181 17.823 19.000 0.005 0.000 0.818 68 A HN 0.539 nan 8.150 nan 0.000 0.445 69 A N -0.398 122.431 122.820 0.014 0.000 1.930 69 A HA -0.079 4.220 4.320 -0.035 0.000 0.217 69 A C 2.372 179.973 177.584 0.028 0.000 1.175 69 A CA 2.376 54.410 52.037 -0.004 0.000 0.627 69 A CB -1.366 17.700 19.000 0.110 0.000 0.815 69 A HN 0.835 nan 8.150 nan 0.000 0.443 70 T N -2.005 112.580 114.554 0.052 0.000 3.035 70 T HA -0.039 4.291 4.350 -0.035 0.000 0.268 70 T C 1.167 175.882 174.700 0.026 0.000 1.109 70 T CA 1.362 63.493 62.100 0.052 0.000 1.119 70 T CB -0.335 68.567 68.868 0.057 0.000 0.900 70 T HN 0.629 nan 8.240 nan 0.000 0.503 71 E N 0.652 120.859 120.200 0.012 0.000 2.502 71 E HA 0.106 4.435 4.350 -0.035 0.000 0.194 71 E C 1.747 178.341 176.600 -0.011 0.000 1.062 71 E CA 0.295 56.696 56.400 0.001 0.000 0.867 71 E CB 0.152 29.852 29.700 -0.001 0.000 0.888 71 E HN 0.559 nan 8.360 nan 0.000 0.510 72 K N -0.538 119.852 120.400 -0.017 0.000 2.435 72 K HA 0.229 4.528 4.320 -0.035 0.000 0.199 72 K C 0.594 177.180 176.600 -0.023 0.000 1.153 72 K CA 0.316 56.584 56.287 -0.032 0.000 0.974 72 K CB 1.791 34.253 32.500 -0.063 0.000 0.997 72 K HN 0.097 nan 8.250 nan 0.000 0.547 73 G N 1.501 110.301 108.800 -0.001 0.000 2.343 73 G HA2 0.073 4.012 3.960 -0.035 0.000 0.289 73 G HA3 0.073 4.012 3.960 -0.035 0.000 0.289 73 G C -3.227 171.704 174.900 0.052 0.000 1.295 73 G CA -1.108 43.996 45.100 0.007 0.000 0.869 73 G HN -0.275 nan 8.290 nan 0.000 0.522 74 P HA 0.481 nan 4.420 nan 0.000 0.269 74 P C -0.529 176.916 177.300 0.242 0.000 1.215 74 P CA -0.274 62.909 63.100 0.139 0.000 0.780 74 P CB 1.310 33.097 31.700 0.145 0.000 0.898 75 V N 2.963 123.029 119.914 0.254 0.000 2.638 75 V HA 0.301 4.400 4.120 -0.035 0.000 0.306 75 V C -0.157 176.083 176.094 0.243 0.000 1.052 75 V CA -0.686 61.786 62.300 0.286 0.000 0.885 75 V CB 2.357 34.312 31.823 0.221 0.000 0.999 75 V HN 0.193 nan 8.190 nan 0.000 0.424 76 V N 6.033 126.083 119.914 0.227 0.000 2.398 76 V HA 0.508 4.607 4.120 -0.035 0.000 0.286 76 V C -0.209 175.959 176.094 0.124 0.000 1.026 76 V CA -0.469 61.900 62.300 0.115 0.000 0.868 76 V CB 1.657 33.440 31.823 -0.066 0.000 0.982 76 V HN 0.627 nan 8.190 nan 0.000 0.443 77 L N 4.496 125.788 121.223 0.115 0.000 2.317 77 L HA 0.920 5.239 4.340 -0.035 0.000 0.281 77 L C 0.149 177.072 176.870 0.089 0.000 1.024 77 L CA -0.308 54.587 54.840 0.092 0.000 0.810 77 L CB 1.694 43.795 42.059 0.070 0.000 1.240 77 L HN 0.760 nan 8.230 nan 0.000 0.427 78 A N 1.823 124.668 122.820 0.042 0.000 2.556 78 A HA 0.995 5.294 4.320 -0.035 0.000 0.294 78 A C -0.513 177.050 177.584 -0.035 0.000 1.091 78 A CA -0.108 51.929 52.037 0.000 0.000 0.704 78 A CB 2.097 20.999 19.000 -0.163 0.000 1.300 78 A HN 0.793 nan 8.150 nan 0.000 0.406 79 G N -0.975 107.788 108.800 -0.060 0.000 2.548 79 G HA2 0.605 4.544 3.960 -0.035 0.000 0.301 79 G HA3 0.605 4.544 3.960 -0.035 0.000 0.301 79 G C -1.275 173.574 174.900 -0.085 0.000 1.349 79 G CA 0.368 45.431 45.100 -0.061 0.000 0.792 79 G HN 1.488 nan 8.290 nan 0.000 0.481 80 S N -0.701 114.965 115.700 -0.056 0.000 2.532 80 S HA 0.670 5.120 4.470 -0.035 0.000 0.299 80 S C 0.653 175.232 174.600 -0.035 0.000 1.105 80 S CA 0.999 59.159 58.200 -0.066 0.000 1.018 80 S CB 1.143 64.318 63.200 -0.043 0.000 1.021 80 S HN 2.232 nan 8.310 nan 0.000 0.483 81 S N 3.241 118.917 115.700 -0.039 0.000 4.138 81 S HA -0.270 4.179 4.470 -0.035 0.000 0.574 81 S C 1.179 175.796 174.600 0.029 0.000 1.895 81 S CA 1.476 59.707 58.200 0.052 0.000 4.239 81 S CB -1.751 61.550 63.200 0.168 0.000 0.264 81 S HN 1.374 nan 8.310 nan 0.000 0.489 82 L N 2.803 124.052 121.223 0.044 0.000 2.081 82 L HA 0.091 4.410 4.340 -0.035 0.000 0.212 82 L C 2.444 179.297 176.870 -0.029 0.000 1.080 82 L CA 3.059 57.901 54.840 0.003 0.000 0.754 82 L CB -1.413 40.655 42.059 0.015 0.000 0.893 82 L HN 0.701 nan 8.230 nan 0.000 0.433 83 G N -2.015 106.742 108.800 -0.070 0.000 2.422 83 G HA2 -0.232 3.707 3.960 -0.035 0.000 0.218 83 G HA3 -0.232 3.707 3.960 -0.035 0.000 0.218 83 G C 1.594 176.434 174.900 -0.099 0.000 1.146 83 G CA 0.852 45.868 45.100 -0.139 0.000 0.769 83 G HN 0.484 nan 8.290 nan 0.000 0.547 84 S N -0.403 115.253 115.700 -0.074 0.000 2.368 84 S HA -0.109 4.340 4.470 -0.035 0.000 0.224 84 S C 1.928 176.467 174.600 -0.103 0.000 1.029 84 S CA 1.056 59.193 58.200 -0.105 0.000 0.988 84 S CB -0.416 62.698 63.200 -0.143 0.000 0.838 84 S HN 0.530 nan 8.310 nan 0.000 0.462 85 Y N 3.128 123.319 120.300 -0.181 0.000 2.128 85 Y HA -0.187 4.343 4.550 -0.034 0.000 0.284 85 Y C 1.999 177.812 175.900 -0.145 0.000 1.154 85 Y CA 1.824 59.817 58.100 -0.178 0.000 1.149 85 Y CB -0.482 37.879 38.460 -0.164 0.000 0.976 85 Y HN 0.362 nan 8.280 nan 0.000 0.505 86 I N -1.373 119.120 120.570 -0.128 0.000 2.546 86 I HA 0.016 4.165 4.170 -0.035 0.000 0.255 86 I C 2.345 178.345 176.117 -0.195 0.000 1.163 86 I CA 1.320 62.487 61.300 -0.221 0.000 1.457 86 I CB -0.954 36.940 38.000 -0.177 0.000 1.092 86 I HN 0.168 nan 8.210 nan 0.000 0.434 87 A N 1.827 124.560 122.820 -0.145 0.000 1.877 87 A HA -0.033 4.267 4.320 -0.035 0.000 0.216 87 A C 2.614 180.142 177.584 -0.094 0.000 1.186 87 A CA 2.048 54.036 52.037 -0.083 0.000 0.620 87 A CB -1.068 17.901 19.000 -0.053 0.000 0.822 87 A HN 0.579 nan 8.150 nan 0.000 0.443 88 A N -1.086 121.645 122.820 -0.148 0.000 1.877 88 A HA -0.193 4.107 4.320 -0.035 0.000 0.216 88 A C 2.130 179.629 177.584 -0.143 0.000 1.186 88 A CA 1.707 53.672 52.037 -0.121 0.000 0.620 88 A CB -0.509 18.394 19.000 -0.162 0.000 0.822 88 A HN 0.513 nan 8.150 nan 0.000 0.443 89 Q N -0.319 119.313 119.800 -0.281 0.000 2.084 89 Q HA -0.096 4.224 4.340 -0.035 0.000 0.202 89 Q C 2.285 178.211 176.000 -0.122 0.000 0.978 89 Q CA 1.562 57.215 55.803 -0.249 0.000 0.844 89 Q CB -0.796 27.701 28.738 -0.403 0.000 0.898 89 Q HN 0.486 nan 8.270 nan 0.000 0.426 90 V N 1.769 121.622 119.914 -0.102 0.000 2.515 90 V HA -0.204 3.895 4.120 -0.035 0.000 0.250 90 V C 2.496 178.583 176.094 -0.011 0.000 1.058 90 V CA 1.741 64.018 62.300 -0.038 0.000 1.064 90 V CB -0.827 30.987 31.823 -0.014 0.000 0.675 90 V HN 0.443 nan 8.190 nan 0.000 0.461 91 S N 0.288 115.982 115.700 -0.009 0.000 2.442 91 S HA -0.118 4.331 4.470 -0.035 0.000 0.236 91 S C 1.795 176.403 174.600 0.014 0.000 1.007 91 S CA 1.298 59.508 58.200 0.016 0.000 0.965 91 S CB -0.631 62.587 63.200 0.029 0.000 0.773 91 S HN 0.577 nan 8.310 nan 0.000 0.504 92 L N 0.152 121.375 121.223 -0.000 0.000 2.376 92 L HA 0.079 4.398 4.340 -0.035 0.000 0.219 92 L C 2.601 179.474 176.870 0.004 0.000 1.133 92 L CA 0.884 55.724 54.840 0.001 0.000 0.816 92 L CB -0.400 41.653 42.059 -0.010 0.000 0.933 92 L HN 0.407 nan 8.230 nan 0.000 0.449 93 Q N -1.338 118.465 119.800 0.006 0.000 2.245 93 Q HA 0.247 4.566 4.340 -0.035 0.000 0.236 93 Q C -0.416 175.596 176.000 0.020 0.000 0.842 93 Q CA 0.053 55.862 55.803 0.011 0.000 0.945 93 Q CB 1.890 30.632 28.738 0.007 0.000 1.122 93 Q HN 0.191 nan 8.270 nan 0.000 0.506 94 V N 2.304 122.233 119.914 0.026 0.000 2.888 94 V HA 0.322 4.421 4.120 -0.035 0.000 0.309 94 V C -2.543 173.575 176.094 0.041 0.000 1.114 94 V CA -2.059 60.262 62.300 0.035 0.000 0.940 94 V CB 2.312 34.162 31.823 0.045 0.000 1.021 94 V HN 0.006 nan 8.190 nan 0.000 0.426 95 P HA 0.219 nan 4.420 nan 0.000 0.270 95 P C -0.525 176.813 177.300 0.064 0.000 1.242 95 P CA 0.209 63.337 63.100 0.047 0.000 0.768 95 P CB 0.318 32.044 31.700 0.042 0.000 0.820 96 T N 3.708 118.301 114.554 0.065 0.000 2.807 96 T HA 0.245 4.575 4.350 -0.035 0.000 0.279 96 T C 1.138 175.890 174.700 0.086 0.000 0.993 96 T CA -0.376 61.773 62.100 0.081 0.000 0.970 96 T CB 2.101 71.011 68.868 0.070 0.000 0.950 96 T HN 0.218 nan 8.240 nan 0.000 0.441 97 R N 2.326 122.893 120.500 0.112 0.000 2.073 97 R HA 0.371 4.691 4.340 -0.035 0.000 0.229 97 R C 0.341 176.696 176.300 0.092 0.000 1.120 97 R CA 1.247 57.418 56.100 0.117 0.000 0.967 97 R CB -0.141 30.269 30.300 0.183 0.000 0.862 97 R HN 0.816 nan 8.270 nan 0.000 0.436 98 A N -1.317 121.555 122.820 0.087 0.000 2.567 98 A HA 0.535 4.834 4.320 -0.035 0.000 0.291 98 A C -1.880 175.764 177.584 0.100 0.000 1.048 98 A CA -0.809 51.275 52.037 0.079 0.000 0.661 98 A CB 0.787 19.817 19.000 0.051 0.000 1.288 98 A HN 0.094 nan 8.150 nan 0.000 0.424 99 L N 0.503 121.799 121.223 0.121 0.000 2.381 99 L HA 0.738 5.057 4.340 -0.035 0.000 0.268 99 L C -1.251 175.747 176.870 0.213 0.000 0.997 99 L CA -0.442 54.481 54.840 0.138 0.000 0.818 99 L CB 2.164 44.281 42.059 0.096 0.000 1.310 99 L HN 0.718 nan 8.230 nan 0.000 0.416 100 F N 3.953 123.927 119.950 0.040 0.000 2.499 100 F HA 0.695 5.202 4.527 -0.032 0.000 0.333 100 F C -1.160 174.600 175.800 -0.067 0.000 1.138 100 F CA -0.417 57.595 58.000 0.019 0.000 0.945 100 F CB 0.891 39.933 39.000 0.069 0.000 1.181 100 F HN 0.180 nan 8.300 nan 0.000 0.435 104 P HA 0.411 nan 4.420 nan 0.000 0.276 104 P C -2.603 174.593 177.300 -0.175 0.000 1.235 104 P CA -0.939 62.053 63.100 -0.180 0.000 0.772 104 P CB 1.040 32.516 31.700 -0.374 0.000 0.871 105 P HA 0.079 nan 4.420 nan 0.000 0.279 105 P C 0.941 178.125 177.300 -0.193 0.000 1.239 105 P CA -0.015 63.004 63.100 -0.135 0.000 0.789 105 P CB 0.576 32.190 31.700 -0.143 0.000 0.933 106 T N -0.312 114.123 114.554 -0.199 0.000 3.051 106 T HA 0.151 4.480 4.350 -0.035 0.000 0.255 106 T C 0.623 175.279 174.700 -0.074 0.000 1.085 106 T CA 0.619 62.603 62.100 -0.193 0.000 1.109 106 T CB 0.026 68.808 68.868 -0.142 0.000 0.921 106 T HN 0.307 nan 8.240 nan 0.000 0.488 110 P HA 0.310 nan 4.420 nan 0.000 0.245 110 P C 0.476 177.763 177.300 -0.023 0.000 1.212 110 P CA 0.160 63.238 63.100 -0.036 0.000 0.774 110 P CB 0.349 32.030 31.700 -0.032 0.000 0.999 111 L N 0.804 122.006 121.223 -0.036 0.000 2.456 111 L HA 0.326 4.646 4.340 -0.035 0.000 0.257 111 L C -1.831 175.073 176.870 0.057 0.000 1.162 111 L CA -2.236 52.612 54.840 0.012 0.000 0.808 111 L CB -0.243 41.821 42.059 0.009 0.000 1.136 111 L HN -0.194 nan 8.230 nan 0.000 0.466 112 P HA 0.044 nan 4.420 nan 0.000 0.266 112 P C -0.679 176.737 177.300 0.194 0.000 1.195 112 P CA -0.212 62.962 63.100 0.125 0.000 0.768 112 P CB 0.455 32.218 31.700 0.106 0.000 0.838 113 A N 2.935 125.837 122.820 0.137 0.000 2.492 113 A HA 0.127 4.426 4.320 -0.035 0.000 0.236 113 A C 0.143 177.855 177.584 0.213 0.000 1.078 113 A CA -0.301 51.830 52.037 0.156 0.000 0.773 113 A CB -0.345 18.728 19.000 0.122 0.000 1.023 113 A HN 0.625 nan 8.150 nan 0.000 0.504 114 L N 1.319 122.663 121.223 0.201 0.000 2.540 114 L HA 0.272 4.591 4.340 -0.035 0.000 0.276 114 L C -0.115 176.946 176.870 0.318 0.000 1.212 114 L CA 1.104 56.003 54.840 0.099 0.000 0.893 114 L CB -0.026 41.867 42.059 -0.278 0.000 1.138 114 L HN 0.830 nan 8.230 nan 0.000 0.491 115 D N 2.994 123.533 120.400 0.231 0.000 2.615 115 D HA 0.854 5.474 4.640 -0.035 0.000 0.267 115 D C -1.796 174.652 176.300 0.246 0.000 1.236 115 D CA 0.205 54.402 54.000 0.328 0.000 0.839 115 D CB 2.091 42.979 40.800 0.147 0.000 1.380 115 D HN 0.819 nan 8.370 nan 0.000 0.433 116 A N 0.098 123.047 122.820 0.215 0.000 2.612 116 A HA 0.770 5.069 4.320 -0.035 0.000 0.293 116 A C -0.881 176.739 177.584 0.060 0.000 1.075 116 A CA -0.149 51.976 52.037 0.147 0.000 0.680 116 A CB 0.943 20.110 19.000 0.278 0.000 1.279 116 A HN 0.752 nan 8.150 nan 0.000 0.411 117 A N 0.170 123.016 122.820 0.043 0.000 2.448 117 A HA 0.535 4.835 4.320 -0.035 0.000 0.239 117 A C 0.898 178.490 177.584 0.012 0.000 1.080 117 A CA 0.376 52.426 52.037 0.022 0.000 0.779 117 A CB -0.085 18.931 19.000 0.028 0.000 1.026 117 A HN 2.306 nan 8.150 nan 0.000 0.499 118 A N 1.347 124.165 122.820 -0.003 0.000 3.074 118 A HA 0.470 4.769 4.320 -0.035 0.000 0.251 118 A C 0.418 178.002 177.584 0.001 0.000 1.695 118 A CA 0.295 52.323 52.037 -0.016 0.000 1.343 118 A CB -1.574 17.411 19.000 -0.025 0.000 1.078 118 A HN 1.869 nan 8.150 nan 0.000 0.644 119 V N -3.230 116.694 119.914 0.016 0.000 3.158 119 V HA 0.735 4.834 4.120 -0.035 0.000 0.315 119 V C -3.025 173.090 176.094 0.035 0.000 1.148 119 V CA -2.925 59.393 62.300 0.030 0.000 1.042 119 V CB 1.103 32.953 31.823 0.045 0.000 1.101 119 V HN 0.233 nan 8.190 nan 0.000 0.448 120 P HA 0.378 nan 4.420 nan 0.000 0.263 120 P C -0.829 176.514 177.300 0.072 0.000 1.195 120 P CA 0.620 63.749 63.100 0.049 0.000 0.762 120 P CB 0.015 31.744 31.700 0.048 0.000 0.799 121 I N 1.740 122.356 120.570 0.076 0.000 2.465 121 I HA 0.359 4.508 4.170 -0.035 0.000 0.291 121 I C 0.072 176.251 176.117 0.104 0.000 1.014 121 I CA -0.487 60.877 61.300 0.106 0.000 1.093 121 I CB 2.065 40.145 38.000 0.133 0.000 1.267 121 I HN 0.203 nan 8.210 nan 0.000 0.431 122 S N 7.051 122.827 115.700 0.128 0.000 2.532 122 S HA 0.760 5.209 4.470 -0.035 0.000 0.299 122 S C -0.906 173.656 174.600 -0.063 0.000 1.105 122 S CA -0.438 57.837 58.200 0.126 0.000 1.018 122 S CB 0.859 64.238 63.200 0.298 0.000 1.021 122 S HN 0.449 nan 8.310 nan 0.000 0.483 123 I N 3.918 124.424 120.570 -0.107 0.000 2.509 123 I HA 0.510 4.660 4.170 -0.035 0.000 0.293 123 I C -0.974 175.016 176.117 -0.212 0.000 1.020 123 I CA -1.042 60.115 61.300 -0.238 0.000 1.088 123 I CB 2.302 40.229 38.000 -0.123 0.000 1.267 123 I HN 0.301 nan 8.210 nan 0.000 0.430 124 V N 4.754 124.490 119.914 -0.297 0.000 2.378 124 V HA 0.409 4.508 4.120 -0.035 0.000 0.288 124 V C -0.832 175.187 176.094 -0.125 0.000 1.016 124 V CA -0.521 61.678 62.300 -0.168 0.000 0.840 124 V CB 1.257 33.020 31.823 -0.100 0.000 0.994 124 V HN 0.642 nan 8.190 nan 0.000 0.431 125 H N 2.774 121.689 119.070 -0.259 0.000 2.797 125 H HA 0.808 5.343 4.556 -0.035 0.000 0.372 125 H C -0.143 175.003 175.328 -0.304 0.000 1.168 125 H CA -0.035 55.860 56.048 -0.255 0.000 1.163 125 H CB 2.006 31.621 29.762 -0.246 0.000 1.778 125 H HN 0.786 nan 8.280 nan 0.000 0.551 126 A N 2.674 125.032 122.820 -0.770 0.000 2.289 126 A HA 0.151 4.450 4.320 -0.035 0.000 0.298 126 A C 0.270 177.642 177.584 -0.352 0.000 1.208 126 A CA -0.589 51.160 52.037 -0.481 0.000 0.845 126 A CB -0.095 18.696 19.000 -0.347 0.000 1.125 126 A HN 1.012 nan 8.150 nan 0.000 0.517 127 W N 0.574 121.678 121.300 -0.326 0.000 2.325 127 W HA -0.177 4.463 4.660 -0.034 0.000 0.299 127 W C 1.252 177.520 176.519 -0.417 0.000 1.215 127 W CA 1.300 58.404 57.345 -0.401 0.000 1.244 127 W CB 0.036 29.098 29.460 -0.662 0.000 1.140 127 W HN 0.768 nan 8.180 nan 0.000 0.523 128 H N -0.702 118.482 119.070 0.190 0.000 2.524 128 H HA 0.082 4.618 4.556 -0.035 0.000 0.299 128 H C -0.180 175.184 175.328 0.060 0.000 1.074 128 H CA 0.070 56.186 56.048 0.114 0.000 1.115 128 H CB -0.775 29.041 29.762 0.090 0.000 1.522 128 H HN -0.020 nan 8.280 nan 0.000 0.543 129 D N 1.687 122.136 120.400 0.080 0.000 2.450 129 D HA -0.054 4.565 4.640 -0.035 0.000 0.247 129 D C 0.718 177.072 176.300 0.090 0.000 1.162 129 D CA 0.351 54.388 54.000 0.062 0.000 0.879 129 D CB 1.002 41.792 40.800 -0.016 0.000 1.163 129 D HN 0.411 nan 8.370 nan 0.000 0.472 130 E N 2.592 122.829 120.200 0.061 0.000 2.442 130 E HA 0.016 4.345 4.350 -0.035 0.000 0.195 130 E C 1.364 177.949 176.600 -0.025 0.000 1.030 130 E CA 0.256 56.672 56.400 0.027 0.000 0.869 130 E CB 0.587 30.300 29.700 0.022 0.000 0.857 130 E HN 0.520 nan 8.360 nan 0.000 0.505 131 L N -0.058 121.115 121.223 -0.084 0.000 2.500 131 L HA 0.256 4.575 4.340 -0.035 0.000 0.219 131 L C 0.646 177.464 176.870 -0.087 0.000 1.057 131 L CA 0.266 55.016 54.840 -0.151 0.000 0.854 131 L CB 0.604 42.441 42.059 -0.371 0.000 1.078 131 L HN 0.004 nan 8.230 nan 0.000 0.480 132 I N 0.930 121.499 120.570 -0.001 0.000 2.495 132 I HA 0.288 4.437 4.170 -0.035 0.000 0.277 132 I C -2.440 173.768 176.117 0.152 0.000 1.045 132 I CA -1.904 59.434 61.300 0.064 0.000 1.135 132 I CB 1.442 39.530 38.000 0.147 0.000 1.241 132 I HN -0.259 nan 8.210 nan 0.000 0.469 133 P HA -0.035 nan 4.420 nan 0.000 0.264 133 P C 0.782 178.161 177.300 0.131 0.000 1.183 133 P CA 0.231 63.395 63.100 0.107 0.000 0.763 133 P CB 1.002 32.737 31.700 0.059 0.000 0.807 134 A N 4.761 127.698 122.820 0.196 0.000 1.948 134 A HA -0.231 4.068 4.320 -0.035 0.000 0.220 134 A C 2.149 179.770 177.584 0.061 0.000 1.177 134 A CA 2.231 54.380 52.037 0.186 0.000 0.636 134 A CB -1.574 17.573 19.000 0.245 0.000 0.815 134 A HN 0.554 nan 8.150 nan 0.000 0.449 135 A N -0.139 122.732 122.820 0.086 0.000 1.978 135 A HA -0.204 4.095 4.320 -0.035 0.000 0.220 135 A C 1.721 179.320 177.584 0.026 0.000 1.170 135 A CA 1.988 54.063 52.037 0.063 0.000 0.636 135 A CB -0.543 18.498 19.000 0.069 0.000 0.810 135 A HN 0.492 nan 8.150 nan 0.000 0.448 136 D N -0.476 119.926 120.400 0.003 0.000 2.117 136 D HA -0.073 4.546 4.640 -0.035 0.000 0.198 136 D C 2.027 178.313 176.300 -0.024 0.000 0.982 136 D CA 1.376 55.372 54.000 -0.006 0.000 0.828 136 D CB -0.357 40.427 40.800 -0.026 0.000 0.967 136 D HN 0.235 nan 8.370 nan 0.000 0.464 137 V N 0.938 120.763 119.914 -0.148 0.000 2.453 137 V HA -0.140 3.959 4.120 -0.035 0.000 0.247 137 V C 2.448 178.512 176.094 -0.050 0.000 1.048 137 V CA 0.785 62.963 62.300 -0.203 0.000 1.049 137 V CB -0.269 31.173 31.823 -0.635 0.000 0.672 137 V HN 0.154 nan 8.190 nan 0.000 0.457 138 I N 0.734 121.271 120.570 -0.056 0.000 2.163 138 I HA -0.278 3.871 4.170 -0.035 0.000 0.243 138 I C 2.660 178.795 176.117 0.031 0.000 1.085 138 I CA 1.708 63.001 61.300 -0.012 0.000 1.347 138 I CB -0.539 37.465 38.000 0.006 0.000 1.044 138 I HN 0.290 nan 8.210 nan 0.000 0.408 139 A N -0.328 122.520 122.820 0.047 0.000 1.898 139 A HA -0.266 4.034 4.320 -0.035 0.000 0.216 139 A C 2.105 179.729 177.584 0.066 0.000 1.181 139 A CA 1.424 53.490 52.037 0.048 0.000 0.620 139 A CB -1.164 17.865 19.000 0.048 0.000 0.819 139 A HN 0.648 nan 8.150 nan 0.000 0.442 140 W N 0.524 121.784 121.300 -0.067 0.000 2.355 140 W HA -0.088 4.551 4.660 -0.036 0.000 0.309 140 W C 2.488 178.968 176.519 -0.066 0.000 1.206 140 W CA 2.220 59.526 57.345 -0.065 0.000 1.284 140 W CB -0.135 29.277 29.460 -0.081 0.000 1.145 140 W HN 0.343 nan 8.180 nan 0.000 0.502 141 A N -0.283 122.669 122.820 0.219 0.000 1.898 141 A HA -0.266 4.034 4.320 -0.035 0.000 0.216 141 A C 1.932 179.478 177.584 -0.063 0.000 1.181 141 A CA 1.894 53.980 52.037 0.081 0.000 0.620 141 A CB -1.140 17.926 19.000 0.110 0.000 0.819 141 A HN 0.526 nan 8.150 nan 0.000 0.442 142 Q N -0.473 119.302 119.800 -0.041 0.000 2.135 142 Q HA -0.142 4.178 4.340 -0.035 0.000 0.204 142 Q C 2.080 178.022 176.000 -0.098 0.000 0.981 142 Q CA 1.706 57.477 55.803 -0.053 0.000 0.856 142 Q CB -0.370 28.353 28.738 -0.026 0.000 0.902 142 Q HN 0.615 nan 8.270 nan 0.000 0.425 143 A N 0.457 123.187 122.820 -0.149 0.000 2.019 143 A HA -0.131 4.168 4.320 -0.035 0.000 0.219 143 A C 1.725 179.179 177.584 -0.218 0.000 1.164 143 A CA 1.377 53.304 52.037 -0.184 0.000 0.644 143 A CB -0.167 18.693 19.000 -0.234 0.000 0.805 143 A HN 0.341 nan 8.150 nan 0.000 0.449 144 R N -1.062 119.272 120.500 -0.276 0.000 2.437 144 R HA 0.224 4.543 4.340 -0.035 0.000 0.257 144 R C 0.173 176.379 176.300 -0.156 0.000 0.927 144 R CA 0.501 56.442 56.100 -0.266 0.000 1.078 144 R CB 0.298 30.328 30.300 -0.450 0.000 1.161 144 R HN 0.308 nan 8.270 nan 0.000 0.529 145 S N 0.732 116.364 115.700 -0.114 0.000 3.549 145 S HA -0.233 4.216 4.470 -0.035 0.000 0.366 145 S C 0.275 174.847 174.600 -0.046 0.000 1.012 145 S CA 0.567 58.729 58.200 -0.064 0.000 1.141 145 S CB -1.307 61.864 63.200 -0.049 0.000 0.910 145 S HN 0.581 nan 8.310 nan 0.000 0.471 146 A N 0.887 123.679 122.820 -0.047 0.000 2.351 146 A HA 0.560 4.859 4.320 -0.035 0.000 0.257 146 A C 0.602 178.196 177.584 0.017 0.000 1.087 146 A CA -0.365 51.672 52.037 0.001 0.000 0.798 146 A CB 0.263 19.296 19.000 0.057 0.000 1.033 146 A HN 0.579 nan 8.150 nan 0.000 0.488 147 R N 0.612 121.130 120.500 0.031 0.000 2.421 147 R HA 0.320 4.639 4.340 -0.035 0.000 0.305 147 R C -1.186 175.125 176.300 0.018 0.000 1.039 147 R CA -0.001 56.117 56.100 0.030 0.000 1.003 147 R CB -0.002 30.328 30.300 0.050 0.000 0.959 147 R HN 0.548 nan 8.270 nan 0.000 0.427 148 L N 5.919 127.139 121.223 -0.004 0.000 2.406 148 L HA 0.438 4.758 4.340 -0.035 0.000 0.272 148 L C -1.928 174.906 176.870 -0.061 0.000 0.980 148 L CA -0.839 53.977 54.840 -0.040 0.000 0.831 148 L CB 1.798 43.825 42.059 -0.054 0.000 1.253 148 L HN 0.647 nan 8.230 nan 0.000 0.406 149 L N 5.883 127.058 121.223 -0.080 0.000 2.298 149 L HA 0.635 4.954 4.340 -0.035 0.000 0.284 149 L C -1.491 175.251 176.870 -0.213 0.000 1.013 149 L CA -0.090 54.688 54.840 -0.102 0.000 0.824 149 L CB 1.308 43.345 42.059 -0.036 0.000 1.221 149 L HN 0.611 nan 8.230 nan 0.000 0.418 150 L N 6.254 127.275 121.223 -0.336 0.000 2.296 150 L HA 0.739 5.058 4.340 -0.035 0.000 0.286 150 L C -0.407 176.145 176.870 -0.530 0.000 1.023 150 L CA -0.788 53.641 54.840 -0.687 0.000 0.812 150 L CB 1.790 43.027 42.059 -1.369 0.000 1.223 150 L HN 0.525 nan 8.230 nan 0.000 0.421 151 V N -1.325 118.273 119.914 -0.527 0.000 2.914 151 V HA 0.493 4.592 4.120 -0.035 0.000 0.314 151 V C -0.575 175.407 176.094 -0.187 0.000 1.084 151 V CA -0.870 61.205 62.300 -0.374 0.000 0.963 151 V CB 2.063 33.458 31.823 -0.714 0.000 1.025 151 V HN 0.641 nan 8.190 nan 0.000 0.432 152 D N 2.389 122.788 120.400 -0.003 0.000 2.498 152 D HA 0.398 5.017 4.640 -0.035 0.000 0.229 152 D C -0.477 175.955 176.300 0.221 0.000 1.188 152 D CA 0.795 54.930 54.000 0.224 0.000 1.028 152 D CB -0.384 40.582 40.800 0.277 0.000 1.087 152 D HN 0.810 nan 8.370 nan 0.000 0.510 153 D N 0.803 121.320 120.400 0.195 0.000 2.713 153 D HA 0.486 5.106 4.640 -0.035 0.000 0.306 153 D C -0.109 176.302 176.300 0.185 0.000 1.299 153 D CA -0.583 53.534 54.000 0.196 0.000 0.823 153 D CB 1.326 42.203 40.800 0.128 0.000 1.353 153 D HN 0.314 nan 8.370 nan 0.000 0.447 154 G N -1.119 107.764 108.800 0.138 0.000 2.642 154 G HA2 0.200 4.139 3.960 -0.035 0.000 0.291 154 G HA3 0.200 4.139 3.960 -0.035 0.000 0.291 154 G C 0.627 175.551 174.900 0.040 0.000 1.345 154 G CA 0.063 45.229 45.100 0.110 0.000 1.043 154 G HN 0.604 nan 8.290 nan 0.000 0.528 155 H N -0.534 118.513 119.070 -0.039 0.000 2.426 155 H HA -0.061 4.475 4.556 -0.034 0.000 0.298 155 H C 2.514 177.817 175.328 -0.041 0.000 1.107 155 H CA 1.863 57.870 56.048 -0.069 0.000 1.298 155 H CB 0.210 29.955 29.762 -0.030 0.000 1.377 155 H HN 0.389 nan 8.280 nan 0.000 0.519 156 R N 0.048 120.525 120.500 -0.037 0.000 2.235 156 R HA 0.044 4.363 4.340 -0.035 0.000 0.213 156 R C 0.775 177.030 176.300 -0.075 0.000 1.059 156 R CA 0.774 56.829 56.100 -0.074 0.000 0.997 156 R CB 0.083 30.393 30.300 0.016 0.000 0.884 156 R HN 0.326 nan 8.270 nan 0.000 0.462 157 L N -0.041 121.152 121.223 -0.049 0.000 3.839 157 L HA -0.252 4.067 4.340 -0.035 0.000 0.416 157 L C 1.397 178.305 176.870 0.063 0.000 1.195 157 L CA 0.283 55.132 54.840 0.014 0.000 0.946 157 L CB -1.498 40.542 42.059 -0.030 0.000 1.891 157 L HN 0.438 nan 8.230 nan 0.000 0.963 158 G N -0.381 108.450 108.800 0.051 0.000 2.470 158 G HA2 0.023 3.962 3.960 -0.035 0.000 0.220 158 G HA3 0.023 3.962 3.960 -0.035 0.000 0.220 158 G C 1.303 176.211 174.900 0.013 0.000 1.121 158 G CA 0.760 45.878 45.100 0.029 0.000 0.766 158 G HN 0.666 nan 8.290 nan 0.000 0.553 159 A N -0.633 122.204 122.820 0.028 0.000 2.387 159 A HA 0.431 4.730 4.320 -0.035 0.000 0.234 159 A C 0.817 178.149 177.584 -0.419 0.000 1.253 159 A CA -0.028 51.934 52.037 -0.126 0.000 0.894 159 A CB 0.022 18.958 19.000 -0.107 0.000 0.963 159 A HN 0.378 nan 8.150 nan 0.000 0.508 160 H N -1.785 117.290 119.070 0.008 0.000 2.637 160 H HA 0.266 4.801 4.556 -0.035 0.000 0.245 160 H C 1.084 176.418 175.328 0.011 0.000 1.190 160 H CA -0.105 55.950 56.048 0.011 0.000 0.934 160 H CB 0.575 30.341 29.762 0.007 0.000 1.950 160 H HN 0.118 nan 8.280 nan 0.000 0.614 161 V N 0.208 120.147 119.914 0.041 0.000 2.358 161 V HA -0.259 3.840 4.120 -0.035 0.000 0.246 161 V C 2.642 178.759 176.094 0.038 0.000 1.047 161 V CA 2.434 64.756 62.300 0.037 0.000 1.035 161 V CB -0.624 31.204 31.823 0.009 0.000 0.658 161 V HN 0.734 nan 8.190 nan 0.000 0.452 162 Q N -0.222 119.590 119.800 0.019 0.000 2.079 162 Q HA -0.129 4.190 4.340 -0.035 0.000 0.200 162 Q C 2.317 178.347 176.000 0.050 0.000 0.974 162 Q CA 2.184 58.000 55.803 0.021 0.000 0.840 162 Q CB -1.077 27.662 28.738 0.001 0.000 0.898 162 Q HN 0.714 nan 8.270 nan 0.000 0.430 163 A N 0.964 123.834 122.820 0.085 0.000 1.902 163 A HA 0.190 4.489 4.320 -0.035 0.000 0.217 163 A C 2.734 180.396 177.584 0.130 0.000 1.181 163 A CA 2.383 54.494 52.037 0.123 0.000 0.623 163 A CB -0.883 18.244 19.000 0.213 0.000 0.818 163 A HN 1.155 nan 8.150 nan 0.000 0.443 164 A N -0.760 122.148 122.820 0.147 0.000 1.930 164 A HA -0.034 4.265 4.320 -0.035 0.000 0.217 164 A C 2.433 180.111 177.584 0.156 0.000 1.175 164 A CA 1.967 54.131 52.037 0.212 0.000 0.627 164 A CB -0.792 18.321 19.000 0.189 0.000 0.815 164 A HN 0.444 nan 8.150 nan 0.000 0.443 165 S N -0.550 115.193 115.700 0.073 0.000 2.368 165 S HA -0.143 4.306 4.470 -0.035 0.000 0.225 165 S C 2.093 176.694 174.600 0.002 0.000 1.030 165 S CA 1.347 59.562 58.200 0.025 0.000 0.999 165 S CB -0.290 62.921 63.200 0.018 0.000 0.844 165 S HN 0.595 nan 8.310 nan 0.000 0.459 166 R N 0.940 121.450 120.500 0.018 0.000 2.081 166 R HA 0.000 4.320 4.340 -0.035 0.000 0.235 166 R C 2.575 178.872 176.300 -0.005 0.000 1.131 166 R CA 1.204 57.305 56.100 0.002 0.000 0.960 166 R CB -0.459 29.855 30.300 0.022 0.000 0.856 166 R HN 0.403 nan 8.270 nan 0.000 0.436 167 A N 0.691 123.544 122.820 0.055 0.000 1.902 167 A HA -0.194 4.106 4.320 -0.035 0.000 0.217 167 A C 1.910 179.471 177.584 -0.039 0.000 1.181 167 A CA 1.064 53.168 52.037 0.111 0.000 0.623 167 A CB -0.594 18.594 19.000 0.313 0.000 0.818 167 A HN 0.331 nan 8.150 nan 0.000 0.443 168 F N 1.100 120.689 119.950 -0.602 0.000 2.134 168 F HA -0.065 4.444 4.527 -0.031 0.000 0.299 168 F C 2.544 178.048 175.800 -0.493 0.000 1.097 168 F CA 0.797 58.193 58.000 -1.008 0.000 1.264 168 F CB -0.735 37.527 39.000 -1.229 0.000 1.001 168 F HN 0.254 nan 8.300 nan 0.000 0.479 169 A N -0.176 122.428 122.820 -0.360 0.000 1.908 169 A HA -0.275 4.024 4.320 -0.035 0.000 0.218 169 A C 2.268 179.689 177.584 -0.271 0.000 1.181 169 A CA 1.926 53.754 52.037 -0.348 0.000 0.627 169 A CB -1.087 17.811 19.000 -0.172 0.000 0.818 169 A HN 0.551 nan 8.150 nan 0.000 0.445 170 E N -0.727 119.373 120.200 -0.166 0.000 2.077 170 E HA -0.205 4.124 4.350 -0.035 0.000 0.193 170 E C 1.913 178.439 176.600 -0.123 0.000 0.989 170 E CA 1.300 57.640 56.400 -0.100 0.000 0.800 170 E CB -0.203 29.477 29.700 -0.034 0.000 0.746 170 E HN 0.466 nan 8.360 nan 0.000 0.452 171 L N 0.911 122.040 121.223 -0.156 0.000 1.989 171 L HA -0.196 4.124 4.340 -0.035 0.000 0.211 171 L C 2.182 178.899 176.870 -0.256 0.000 1.071 171 L CA 1.683 56.438 54.840 -0.141 0.000 0.749 171 L CB -0.485 41.530 42.059 -0.074 0.000 0.890 171 L HN 0.228 nan 8.230 nan 0.000 0.431 172 L N -1.023 119.901 121.223 -0.499 0.000 2.083 172 L HA -0.250 4.069 4.340 -0.035 0.000 0.209 172 L C 2.563 179.323 176.870 -0.183 0.000 1.083 172 L CA 1.382 55.883 54.840 -0.565 0.000 0.752 172 L CB -0.589 40.893 42.059 -0.961 0.000 0.899 172 L HN 0.419 nan 8.230 nan 0.000 0.433 173 Q N -0.544 119.171 119.800 -0.143 0.000 2.364 173 Q HA -0.122 4.197 4.340 -0.035 0.000 0.207 173 Q C 2.193 178.194 176.000 0.002 0.000 0.970 173 Q CA 1.397 57.182 55.803 -0.029 0.000 0.888 173 Q CB 0.017 28.729 28.738 -0.044 0.000 0.951 173 Q HN 0.562 nan 8.270 nan 0.000 0.469 174 S N -0.938 114.753 115.700 -0.015 0.000 2.558 174 S HA 0.119 4.568 4.470 -0.035 0.000 0.217 174 S C 0.733 175.356 174.600 0.039 0.000 0.975 174 S CA -0.219 57.987 58.200 0.009 0.000 0.912 174 S CB 0.109 63.309 63.200 -0.001 0.000 0.776 174 S HN 0.116 nan 8.310 nan 0.000 0.526 175 L N 0.000 121.268 121.223 0.075 0.000 2.949 175 L HA 0.000 4.319 4.340 -0.035 0.000 0.249 175 L CA 0.000 54.916 54.840 0.127 0.000 0.813 175 L CB 0.000 42.190 42.059 0.218 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502