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 1f7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVVMDS ERGDNGYGST GVF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 2 I N 6.199 126.733 120.570 -0.059 0.000 2.496 2 I HA 0.414 4.583 4.170 -0.001 0.000 0.285 2 I C -0.051 176.029 176.117 -0.061 0.000 1.080 2 I CA 0.109 61.378 61.300 -0.051 0.000 1.404 2 I CB 0.701 38.678 38.000 -0.038 0.000 1.403 2 I HN 0.570 nan 8.210 nan 0.000 0.539 3 I N 2.465 123.000 120.570 -0.059 0.000 2.934 3 I HA 0.728 4.897 4.170 -0.001 0.000 0.306 3 I C -0.834 175.256 176.117 -0.044 0.000 1.110 3 I CA -0.797 60.466 61.300 -0.060 0.000 1.019 3 I CB 2.317 40.270 38.000 -0.077 0.000 1.227 3 I HN 0.508 nan 8.210 nan 0.000 0.434 4 E N 2.463 122.639 120.200 -0.040 0.000 2.266 4 E HA 0.669 5.018 4.350 -0.001 0.000 0.268 4 E C -0.312 176.273 176.600 -0.025 0.000 0.879 4 E CA -0.312 56.069 56.400 -0.032 0.000 0.762 4 E CB 2.109 31.788 29.700 -0.036 0.000 1.199 4 E HN 1.230 nan 8.360 nan 0.000 0.422 5 G N 2.642 111.431 108.800 -0.018 0.000 2.655 5 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.680 5 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.680 5 G C -0.274 174.620 174.900 -0.009 0.000 1.302 5 G CA -0.152 44.941 45.100 -0.011 0.000 0.872 5 G HN 0.650 nan 8.290 nan 0.000 0.540 6 D N 0.049 120.447 120.400 -0.003 0.000 2.503 6 D HA 0.201 4.840 4.640 -0.001 0.000 0.218 6 D C 1.840 178.143 176.300 0.005 0.000 1.183 6 D CA 0.685 54.685 54.000 0.000 0.000 0.827 6 D CB 0.483 41.285 40.800 0.002 0.000 1.034 6 D HN 0.774 nan 8.370 nan 0.000 0.510 7 G N 1.347 110.151 108.800 0.006 0.000 3.332 7 G HA2 0.231 4.190 3.960 -0.001 0.000 0.242 7 G HA3 0.231 4.190 3.960 -0.001 0.000 0.242 7 G C 0.408 175.317 174.900 0.015 0.000 1.276 7 G CA 0.099 45.207 45.100 0.012 0.000 0.988 7 G HN 0.206 nan 8.290 nan 0.000 0.517 8 I N -0.545 120.033 120.570 0.013 0.000 2.894 8 I HA 0.577 4.747 4.170 -0.001 0.000 0.302 8 I C -1.493 174.651 176.117 0.045 0.000 1.188 8 I CA -1.316 59.998 61.300 0.024 0.000 1.014 8 I CB 2.424 40.414 38.000 -0.017 0.000 1.242 8 I HN -0.192 nan 8.210 nan 0.000 0.430 9 L N 5.003 126.282 121.223 0.093 0.000 2.381 9 L HA 0.500 4.839 4.340 -0.001 0.000 0.268 9 L C -0.475 176.511 176.870 0.192 0.000 0.997 9 L CA -0.950 53.951 54.840 0.101 0.000 0.818 9 L CB 1.785 43.883 42.059 0.065 0.000 1.310 9 L HN 0.537 nan 8.230 nan 0.000 0.416 10 D N 2.066 122.554 120.400 0.147 0.000 2.364 10 D HA 0.143 4.782 4.640 -0.001 0.000 0.236 10 D C -0.299 176.039 176.300 0.063 0.000 1.221 10 D CA 0.521 54.626 54.000 0.174 0.000 0.891 10 D CB 1.038 41.891 40.800 0.088 0.000 1.190 10 D HN 0.499 nan 8.370 nan 0.000 0.449 11 K N -0.966 119.397 120.400 -0.062 0.000 2.466 11 K HA 0.540 4.859 4.320 -0.001 0.000 0.260 11 K C -0.381 176.134 176.600 -0.142 0.000 1.011 11 K CA -1.071 55.105 56.287 -0.185 0.000 0.871 11 K CB 1.933 34.158 32.500 -0.458 0.000 1.404 11 K HN 0.275 nan 8.250 nan 0.000 0.450 12 R N 0.132 120.559 120.500 -0.122 0.000 2.543 12 R HA 0.207 4.546 4.340 -0.001 0.000 0.268 12 R C 0.676 176.913 176.300 -0.105 0.000 1.067 12 R CA -0.185 55.863 56.100 -0.087 0.000 1.142 12 R CB 0.755 31.018 30.300 -0.061 0.000 1.110 12 R HN 0.887 nan 8.270 nan 0.000 0.549 13 S N 0.162 115.818 115.700 -0.072 0.000 2.400 13 S HA -0.246 4.223 4.470 -0.001 0.000 0.232 13 S C 1.440 175.998 174.600 -0.070 0.000 1.025 13 S CA 1.573 59.733 58.200 -0.067 0.000 0.993 13 S CB -0.534 62.641 63.200 -0.041 0.000 0.808 13 S HN 0.834 nan 8.310 nan 0.000 0.478 14 E N 0.894 121.056 120.200 -0.064 0.000 2.481 14 E HA 0.104 4.453 4.350 -0.001 0.000 0.195 14 E C -0.524 176.032 176.600 -0.073 0.000 1.047 14 E CA 0.136 56.502 56.400 -0.057 0.000 0.867 14 E CB -0.156 29.518 29.700 -0.043 0.000 0.858 14 E HN 0.337 nan 8.360 nan 0.000 0.513 15 D N 0.628 120.966 120.400 -0.103 0.000 2.210 15 D HA 0.251 4.890 4.640 -0.001 0.000 0.249 15 D C 0.525 176.731 176.300 -0.156 0.000 1.062 15 D CA 0.034 53.960 54.000 -0.123 0.000 0.891 15 D CB 1.775 42.489 40.800 -0.143 0.000 1.186 15 D HN 0.125 nan 8.370 nan 0.000 0.432 16 A N 2.120 124.862 122.820 -0.129 0.000 1.898 16 A HA 0.292 4.611 4.320 -0.001 0.000 0.214 16 A C 1.106 178.589 177.584 -0.168 0.000 1.183 16 A CA 1.392 53.355 52.037 -0.123 0.000 0.622 16 A CB -0.273 18.680 19.000 -0.079 0.000 0.824 16 A HN 0.525 nan 8.150 nan 0.000 0.444 17 G N -2.859 105.833 108.800 -0.179 0.000 2.816 17 G HA2 0.544 4.504 3.960 -0.001 0.000 0.288 17 G HA3 0.544 4.504 3.960 -0.001 0.000 0.288 17 G C -1.320 173.423 174.900 -0.263 0.000 1.334 17 G CA -0.671 44.331 45.100 -0.162 0.000 0.978 17 G HN 0.102 nan 8.290 nan 0.000 0.493 18 Y N 0.182 120.459 120.300 -0.039 0.000 2.342 18 Y HA 0.323 4.872 4.550 -0.001 0.000 0.334 18 Y C 0.180 176.067 175.900 -0.022 0.000 1.067 18 Y CA -0.902 57.181 58.100 -0.029 0.000 1.128 18 Y CB 1.436 39.879 38.460 -0.029 0.000 1.200 18 Y HN 0.251 nan 8.280 nan 0.000 0.464 19 D N 3.521 123.991 120.400 0.118 0.000 2.390 19 D HA 0.235 4.874 4.640 -0.001 0.000 0.249 19 D C -0.470 175.872 176.300 0.071 0.000 1.144 19 D CA 0.216 54.256 54.000 0.067 0.000 0.880 19 D CB 1.015 41.837 40.800 0.037 0.000 1.182 19 D HN 0.412 nan 8.370 nan 0.000 0.451 20 L N 2.664 123.917 121.223 0.050 0.000 2.317 20 L HA 0.363 4.703 4.340 -0.001 0.000 0.281 20 L C -0.445 176.442 176.870 0.028 0.000 1.024 20 L CA -1.016 53.847 54.840 0.039 0.000 0.810 20 L CB 1.202 43.283 42.059 0.035 0.000 1.240 20 L HN 0.038 nan 8.230 nan 0.000 0.427 21 L N 1.863 123.101 121.223 0.025 0.000 2.334 21 L HA 0.633 4.973 4.340 -0.001 0.000 0.270 21 L C 0.377 177.258 176.870 0.019 0.000 1.018 21 L CA -0.747 54.105 54.840 0.020 0.000 0.811 21 L CB 1.342 43.411 42.059 0.018 0.000 1.271 21 L HN 0.627 nan 8.230 nan 0.000 0.443 22 A N 0.698 123.528 122.820 0.017 0.000 2.366 22 A HA 0.583 4.903 4.320 -0.001 0.000 0.272 22 A C 0.948 178.542 177.584 0.018 0.000 1.135 22 A CA 0.283 52.331 52.037 0.018 0.000 0.804 22 A CB 0.451 19.461 19.000 0.016 0.000 1.064 22 A HN 0.924 nan 8.150 nan 0.000 0.499 23 A N 2.561 125.392 122.820 0.019 0.000 2.014 23 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 23 A C 1.006 178.600 177.584 0.017 0.000 1.163 23 A CA 1.596 53.644 52.037 0.017 0.000 0.652 23 A CB -0.202 18.809 19.000 0.018 0.000 0.808 23 A HN 0.912 nan 8.150 nan 0.000 0.449 24 K N -0.821 119.590 120.400 0.019 0.000 2.548 24 K HA 0.456 4.775 4.320 -0.001 0.000 0.282 24 K C -1.055 175.559 176.600 0.023 0.000 1.006 24 K CA -0.784 55.514 56.287 0.020 0.000 0.892 24 K CB 0.941 33.453 32.500 0.019 0.000 1.499 24 K HN -0.011 nan 8.250 nan 0.000 0.433 25 E N 1.440 121.655 120.200 0.026 0.000 2.415 25 E HA 0.084 4.434 4.350 -0.001 0.000 0.263 25 E C -0.591 176.036 176.600 0.044 0.000 0.995 25 E CA -0.302 56.118 56.400 0.033 0.000 0.915 25 E CB 0.507 30.228 29.700 0.035 0.000 0.951 25 E HN 0.315 nan 8.360 nan 0.000 0.449 26 I N 3.773 124.372 120.570 0.048 0.000 2.509 26 I HA 0.201 4.370 4.170 -0.001 0.000 0.293 26 I C -0.585 175.584 176.117 0.086 0.000 1.020 26 I CA -0.592 60.744 61.300 0.059 0.000 1.088 26 I CB 1.468 39.488 38.000 0.034 0.000 1.267 26 I HN 0.620 nan 8.210 nan 0.000 0.430 27 H N 5.899 124.973 119.070 0.007 0.000 2.708 27 H HA 0.601 5.157 4.556 -0.001 0.000 0.320 27 H C -1.442 173.890 175.328 0.006 0.000 0.991 27 H CA -0.401 55.651 56.048 0.006 0.000 1.243 27 H CB 1.133 30.898 29.762 0.005 0.000 1.446 27 H HN 0.454 nan 8.280 nan 0.000 0.502 28 L N 6.978 128.066 121.223 -0.224 0.000 2.272 28 L HA 0.316 4.655 4.340 -0.001 0.000 0.289 28 L C -0.261 176.516 176.870 -0.154 0.000 1.032 28 L CA -0.651 54.122 54.840 -0.112 0.000 0.810 28 L CB 1.197 43.206 42.059 -0.083 0.000 1.205 28 L HN 0.509 nan 8.230 nan 0.000 0.422 29 L N 4.176 125.399 121.223 -0.001 0.000 2.466 29 L HA 0.345 4.684 4.340 -0.001 0.000 0.257 29 L C -2.046 174.820 176.870 -0.005 0.000 1.189 29 L CA -1.927 52.929 54.840 0.027 0.000 0.813 29 L CB 0.240 42.350 42.059 0.085 0.000 1.118 29 L HN 0.307 nan 8.230 nan 0.000 0.471 30 P HA 0.005 nan 4.420 nan 0.000 0.262 30 P C 0.637 177.938 177.300 0.001 0.000 1.182 30 P CA 0.857 63.955 63.100 -0.004 0.000 0.761 30 P CB 0.534 32.236 31.700 0.003 0.000 0.795 31 G N 1.661 110.459 108.800 -0.003 0.000 2.189 31 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.267 31 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.267 31 G C 0.243 175.145 174.900 0.003 0.000 0.975 31 G CA 0.111 45.212 45.100 0.001 0.000 0.644 31 G HN 0.612 nan 8.290 nan 0.000 0.537 32 E N -0.263 119.939 120.200 0.003 0.000 2.349 32 E HA 0.525 4.874 4.350 -0.001 0.000 0.265 32 E C -0.260 176.343 176.600 0.005 0.000 1.064 32 E CA -0.518 55.887 56.400 0.008 0.000 0.886 32 E CB 1.062 30.772 29.700 0.017 0.000 1.036 32 E HN 0.169 nan 8.360 nan 0.000 0.413 33 V N 4.029 123.948 119.914 0.009 0.000 2.531 33 V HA 0.425 4.544 4.120 -0.001 0.000 0.301 33 V C -0.428 175.673 176.094 0.012 0.000 1.034 33 V CA -0.712 61.593 62.300 0.008 0.000 0.865 33 V CB 1.689 33.516 31.823 0.007 0.000 0.995 33 V HN 0.651 nan 8.190 nan 0.000 0.424 34 K N 2.599 123.006 120.400 0.012 0.000 2.482 34 K HA 0.690 5.009 4.320 -0.001 0.000 0.257 34 K C -1.390 175.219 176.600 0.015 0.000 0.969 34 K CA -0.887 55.410 56.287 0.016 0.000 0.842 34 K CB 2.981 35.493 32.500 0.021 0.000 1.359 34 K HN 0.356 nan 8.250 nan 0.000 0.441 35 V N 4.076 124.001 119.914 0.018 0.000 2.258 35 V HA 0.142 4.262 4.120 -0.001 0.000 0.258 35 V C 0.078 176.185 176.094 0.023 0.000 1.121 35 V CA -0.697 61.614 62.300 0.019 0.000 0.942 35 V CB -0.146 31.689 31.823 0.020 0.000 1.170 35 V HN 0.568 nan 8.190 nan 0.000 0.487 36 I N 7.424 128.007 120.570 0.021 0.000 2.752 36 I HA 0.092 4.261 4.170 -0.001 0.000 0.286 36 I C -1.617 174.517 176.117 0.027 0.000 1.180 36 I CA -1.720 59.594 61.300 0.023 0.000 1.404 36 I CB -0.099 37.912 38.000 0.019 0.000 1.389 36 I HN 0.340 nan 8.210 nan 0.000 0.549 37 P HA 0.168 nan 4.420 nan 0.000 0.278 37 P C 0.429 177.747 177.300 0.031 0.000 1.238 37 P CA -0.165 62.955 63.100 0.034 0.000 0.794 37 P CB 1.117 32.836 31.700 0.031 0.000 0.955 38 T N -2.959 111.616 114.554 0.035 0.000 2.985 38 T HA 0.278 4.627 4.350 -0.001 0.000 0.254 38 T C 1.324 176.038 174.700 0.024 0.000 1.021 38 T CA 0.621 62.739 62.100 0.029 0.000 0.957 38 T CB -0.755 68.132 68.868 0.033 0.000 1.047 38 T HN 0.612 nan 8.240 nan 0.000 0.511 39 G N 1.150 109.965 108.800 0.026 0.000 2.168 39 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.257 39 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.257 39 G C -0.002 174.905 174.900 0.011 0.000 0.997 39 G CA 0.255 45.365 45.100 0.017 0.000 0.708 39 G HN 0.769 nan 8.290 nan 0.000 0.520 40 V N -0.236 119.689 119.914 0.018 0.000 2.581 40 V HA 0.714 4.833 4.120 -0.001 0.000 0.303 40 V C 0.246 176.346 176.094 0.010 0.000 1.041 40 V CA -0.593 61.712 62.300 0.008 0.000 0.907 40 V CB 1.918 33.745 31.823 0.005 0.000 0.994 40 V HN 0.336 nan 8.190 nan 0.000 0.442 41 K N 4.501 124.890 120.400 -0.017 0.000 2.422 41 K HA 0.886 5.205 4.320 -0.001 0.000 0.251 41 K C -1.576 174.999 176.600 -0.042 0.000 0.933 41 K CA -0.718 55.544 56.287 -0.042 0.000 0.798 41 K CB 2.388 34.844 32.500 -0.073 0.000 1.238 41 K HN 0.518 nan 8.250 nan 0.000 0.428 42 L N -1.933 119.267 121.223 -0.038 0.000 2.568 42 L HA 0.628 4.968 4.340 -0.001 0.000 0.257 42 L C -1.155 175.699 176.870 -0.026 0.000 1.024 42 L CA -0.949 53.867 54.840 -0.039 0.000 0.854 42 L CB 1.371 43.401 42.059 -0.047 0.000 1.460 42 L HN 0.577 nan 8.230 nan 0.000 0.409 43 M N 2.288 121.870 119.600 -0.030 0.000 2.027 43 M HA 0.515 4.994 4.480 -0.001 0.000 0.329 43 M C -1.106 175.189 176.300 -0.009 0.000 0.971 43 M CA -0.295 54.998 55.300 -0.012 0.000 0.933 43 M CB 1.297 33.885 32.600 -0.019 0.000 1.392 43 M HN 0.522 nan 8.290 nan 0.000 0.394 44 L N 4.363 125.600 121.223 0.024 0.000 2.456 44 L HA 0.252 4.592 4.340 -0.001 0.000 0.272 44 L C -1.928 174.969 176.870 0.046 0.000 1.189 44 L CA -1.729 53.130 54.840 0.031 0.000 0.846 44 L CB 0.098 42.217 42.059 0.099 0.000 1.111 44 L HN 0.273 nan 8.230 nan 0.000 0.475 45 P HA 0.029 nan 4.420 nan 0.000 0.268 45 P C -0.830 176.594 177.300 0.206 0.000 1.205 45 P CA -0.308 62.810 63.100 0.031 0.000 0.771 45 P CB 0.427 32.020 31.700 -0.179 0.000 0.858 46 K N 2.089 122.593 120.400 0.173 0.000 2.511 46 K HA 0.256 4.575 4.320 -0.001 0.000 0.280 46 K C 1.531 178.286 176.600 0.257 0.000 1.008 46 K CA 1.790 58.182 56.287 0.175 0.000 1.050 46 K CB -0.823 31.740 32.500 0.106 0.000 0.889 46 K HN 0.745 nan 8.250 nan 0.000 0.484 47 G N 1.340 110.240 108.800 0.167 0.000 2.199 47 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 47 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 47 G C -0.450 174.440 174.900 -0.017 0.000 0.982 47 G CA 0.007 45.137 45.100 0.050 0.000 0.632 47 G HN 0.454 nan 8.290 nan 0.000 0.529 48 Y N -0.122 120.266 120.300 0.148 0.000 2.602 48 Y HA 0.773 5.322 4.550 -0.001 0.000 0.330 48 Y C 0.599 176.673 175.900 0.290 0.000 1.114 48 Y CA -0.846 57.371 58.100 0.194 0.000 1.182 48 Y CB 1.001 39.511 38.460 0.083 0.000 1.305 48 Y HN 0.401 nan 8.280 nan 0.000 0.502 49 W N -0.656 120.766 121.300 0.202 0.000 3.032 49 W HA 0.821 5.481 4.660 -0.001 0.000 0.341 49 W C -1.141 175.447 176.519 0.115 0.000 1.202 49 W CA -2.092 55.326 57.345 0.121 0.000 1.132 49 W CB 1.211 30.714 29.460 0.072 0.000 1.465 49 W HN 0.773 nan 8.180 nan 0.000 0.576 50 G N 1.420 110.298 108.800 0.131 0.000 2.415 50 G HA2 0.572 4.531 3.960 -0.001 0.000 0.327 50 G HA3 0.572 4.531 3.960 -0.001 0.000 0.327 50 G C -2.229 172.599 174.900 -0.120 0.000 1.182 50 G CA -0.863 44.188 45.100 -0.081 0.000 0.924 50 G HN 0.487 nan 8.290 nan 0.000 0.470 51 L N 3.354 124.403 121.223 -0.290 0.000 2.325 51 L HA 0.547 4.886 4.340 -0.001 0.000 0.281 51 L C -0.697 176.140 176.870 -0.055 0.000 1.004 51 L CA -0.903 53.819 54.840 -0.196 0.000 0.823 51 L CB 1.303 43.118 42.059 -0.406 0.000 1.236 51 L HN 0.294 nan 8.230 nan 0.000 0.415 52 I N 6.810 127.391 120.570 0.018 0.000 2.312 52 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 52 I C -0.060 176.069 176.117 0.020 0.000 1.031 52 I CA -0.045 61.266 61.300 0.020 0.000 1.293 52 I CB 0.761 38.779 38.000 0.029 0.000 1.403 52 I HN 0.637 nan 8.210 nan 0.000 0.484 53 I N 4.049 124.624 120.570 0.009 0.000 2.686 53 I HA 0.626 4.795 4.170 -0.001 0.000 0.295 53 I C 0.611 176.732 176.117 0.006 0.000 1.114 53 I CA -0.495 60.810 61.300 0.008 0.000 1.038 53 I CB 2.184 40.183 38.000 -0.002 0.000 1.238 53 I HN 0.623 nan 8.210 nan 0.000 0.420 54 G N 4.881 113.685 108.800 0.006 0.000 2.699 54 G HA2 0.217 4.176 3.960 -0.001 0.000 0.246 54 G HA3 0.217 4.176 3.960 -0.001 0.000 0.246 54 G C -0.702 174.198 174.900 -0.000 0.000 1.219 54 G CA -0.326 44.776 45.100 0.004 0.000 0.866 54 G HN 0.659 nan 8.290 nan 0.000 0.572 55 K N -0.564 119.835 120.400 -0.001 0.000 2.185 55 K HA 0.385 4.704 4.320 -0.001 0.000 0.240 55 K C 1.387 177.984 176.600 -0.005 0.000 0.983 55 K CA -0.642 55.643 56.287 -0.004 0.000 0.873 55 K CB 1.844 34.342 32.500 -0.003 0.000 1.118 55 K HN 0.383 nan 8.250 nan 0.000 0.441 56 S N 0.322 116.018 115.700 -0.007 0.000 2.354 56 S HA -0.177 4.292 4.470 -0.001 0.000 0.219 56 S C 1.805 176.402 174.600 -0.006 0.000 1.035 56 S CA 1.755 59.950 58.200 -0.007 0.000 1.037 56 S CB -0.260 62.935 63.200 -0.008 0.000 0.956 56 S HN 0.598 nan 8.310 nan 0.000 0.428 57 S N 1.883 117.580 115.700 -0.006 0.000 2.381 57 S HA -0.201 4.268 4.470 -0.001 0.000 0.230 57 S C 2.038 176.634 174.600 -0.005 0.000 1.052 57 S CA 1.881 60.078 58.200 -0.005 0.000 1.068 57 S CB -0.646 62.551 63.200 -0.005 0.000 0.918 57 S HN 0.680 nan 8.310 nan 0.000 0.448 58 I N 0.546 121.113 120.570 -0.005 0.000 2.716 58 I HA 0.229 4.399 4.170 -0.001 0.000 0.259 58 I C 2.121 178.234 176.117 -0.006 0.000 1.172 58 I CA 1.292 62.589 61.300 -0.006 0.000 1.478 58 I CB -0.851 37.146 38.000 -0.004 0.000 1.104 58 I HN 0.167 nan 8.210 nan 0.000 0.439 59 G N 1.188 109.985 108.800 -0.005 0.000 2.421 59 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 59 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 59 G C 1.582 176.479 174.900 -0.005 0.000 1.171 59 G CA 0.955 46.053 45.100 -0.005 0.000 0.775 59 G HN 0.592 nan 8.290 nan 0.000 0.543 60 S N -0.136 115.561 115.700 -0.006 0.000 2.660 60 S HA 0.145 4.614 4.470 -0.001 0.000 0.228 60 S C 1.479 176.075 174.600 -0.007 0.000 0.966 60 S CA 0.597 58.794 58.200 -0.006 0.000 0.940 60 S CB 0.112 63.309 63.200 -0.005 0.000 0.773 60 S HN 0.437 nan 8.310 nan 0.000 0.535 61 K N 0.508 120.903 120.400 -0.008 0.000 2.358 61 K HA 0.303 4.622 4.320 -0.001 0.000 0.197 61 K C 1.047 177.639 176.600 -0.013 0.000 1.025 61 K CA 0.334 56.614 56.287 -0.011 0.000 1.104 61 K CB 0.429 32.922 32.500 -0.013 0.000 0.855 61 K HN 0.458 nan 8.250 nan 0.000 0.531 62 G N 1.572 110.366 108.800 -0.011 0.000 2.131 62 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.223 62 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.223 62 G C -0.191 174.701 174.900 -0.012 0.000 0.990 62 G CA -0.355 44.739 45.100 -0.011 0.000 0.671 62 G HN 0.116 nan 8.290 nan 0.000 0.521 63 L N 0.427 121.643 121.223 -0.011 0.000 2.329 63 L HA 0.750 5.089 4.340 -0.001 0.000 0.279 63 L C -0.402 176.465 176.870 -0.006 0.000 1.014 63 L CA -0.962 53.871 54.840 -0.011 0.000 0.814 63 L CB 1.835 43.886 42.059 -0.013 0.000 1.257 63 L HN 0.155 nan 8.230 nan 0.000 0.424 64 D N 1.192 121.590 120.400 -0.003 0.000 2.490 64 D HA 0.522 5.161 4.640 -0.001 0.000 0.232 64 D C -1.256 175.046 176.300 0.003 0.000 1.053 64 D CA -0.345 53.656 54.000 0.001 0.000 0.914 64 D CB 2.718 43.519 40.800 0.002 0.000 1.431 64 D HN 0.063 nan 8.370 nan 0.000 0.483 65 V N 2.891 122.810 119.914 0.007 0.000 2.398 65 V HA 0.424 4.543 4.120 -0.001 0.000 0.286 65 V C 0.100 176.202 176.094 0.013 0.000 1.026 65 V CA -0.635 61.671 62.300 0.011 0.000 0.868 65 V CB 1.140 32.972 31.823 0.014 0.000 0.982 65 V HN 0.450 nan 8.190 nan 0.000 0.443 66 L N 3.587 124.817 121.223 0.013 0.000 2.334 66 L HA 0.799 5.139 4.340 -0.001 0.000 0.270 66 L C 1.301 178.181 176.870 0.016 0.000 1.018 66 L CA 0.239 55.087 54.840 0.013 0.000 0.811 66 L CB 1.492 43.556 42.059 0.009 0.000 1.271 66 L HN 0.866 nan 8.230 nan 0.000 0.443 67 G N 1.095 109.906 108.800 0.018 0.000 2.596 67 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.304 67 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.304 67 G C 0.733 175.659 174.900 0.043 0.000 1.189 67 G CA 0.246 45.358 45.100 0.020 0.000 0.986 67 G HN 1.703 nan 8.290 nan 0.000 0.548 68 G N -3.056 105.770 108.800 0.044 0.000 2.154 68 G HA2 0.171 4.130 3.960 -0.001 0.000 0.186 68 G HA3 0.171 4.130 3.960 -0.001 0.000 0.186 68 G C 0.128 175.113 174.900 0.142 0.000 1.000 68 G CA 0.685 45.830 45.100 0.075 0.000 0.664 68 G HN 1.829 nan 8.290 nan 0.000 0.513 69 V N 2.907 122.897 119.914 0.127 0.000 2.328 69 V HA 0.507 4.626 4.120 -0.001 0.000 0.278 69 V C 0.208 176.374 176.094 0.119 0.000 1.021 69 V CA -0.924 61.505 62.300 0.216 0.000 0.838 69 V CB 1.361 33.248 31.823 0.106 0.000 0.999 69 V HN 0.247 nan 8.190 nan 0.000 0.447 70 I N 4.110 124.799 120.570 0.197 0.000 2.304 70 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 70 I C 0.399 176.634 176.117 0.196 0.000 1.018 70 I CA -0.436 60.924 61.300 0.100 0.000 1.260 70 I CB 1.101 39.168 38.000 0.113 0.000 1.390 70 I HN 0.518 nan 8.210 nan 0.000 0.475 71 D N 5.351 125.821 120.400 0.116 0.000 2.345 71 D HA 0.011 4.650 4.640 -0.001 0.000 0.247 71 D C 1.170 177.592 176.300 0.204 0.000 1.108 71 D CA -0.143 53.950 54.000 0.154 0.000 0.894 71 D CB 1.818 42.671 40.800 0.089 0.000 1.203 71 D HN 0.561 nan 8.370 nan 0.000 0.430 72 E N 1.960 122.280 120.200 0.199 0.000 2.147 72 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 72 E C 1.617 178.303 176.600 0.144 0.000 1.005 72 E CA 1.391 57.900 56.400 0.181 0.000 0.810 72 E CB -0.076 29.723 29.700 0.165 0.000 0.736 72 E HN 0.641 nan 8.360 nan 0.000 0.460 73 G N -0.508 108.372 108.800 0.133 0.000 2.712 73 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.212 73 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.212 73 G C 0.385 175.373 174.900 0.146 0.000 1.142 73 G CA -0.292 44.875 45.100 0.111 0.000 0.789 73 G HN 0.358 nan 8.290 nan 0.000 0.535 74 Y N 0.494 120.819 120.300 0.041 0.000 2.811 74 Y HA 0.128 4.678 4.550 -0.001 0.000 0.334 74 Y C 1.551 177.464 175.900 0.022 0.000 1.247 74 Y CA 0.152 58.271 58.100 0.033 0.000 1.526 74 Y CB 0.640 39.124 38.460 0.041 0.000 1.284 74 Y HN 0.009 nan 8.280 nan 0.000 0.586 75 R N 2.913 123.097 120.500 -0.527 0.000 2.541 75 R HA 0.262 4.601 4.340 -0.001 0.000 0.332 75 R C 0.483 176.410 176.300 -0.622 0.000 0.951 75 R CA 0.353 56.201 56.100 -0.419 0.000 1.136 75 R CB 0.607 30.785 30.300 -0.204 0.000 1.449 75 R HN 0.794 nan 8.270 nan 0.000 0.531 76 G N -0.510 107.491 108.800 -1.332 0.000 2.509 76 G HA2 0.116 4.076 3.960 -0.001 0.000 0.269 76 G HA3 0.116 4.076 3.960 -0.001 0.000 0.269 76 G C -0.933 173.706 174.900 -0.436 0.000 1.416 76 G CA -0.397 44.226 45.100 -0.795 0.000 1.052 76 G HN 0.187 nan 8.290 nan 0.000 0.542 77 E N -0.776 119.401 120.200 -0.038 0.000 2.283 77 E HA 0.272 4.621 4.350 -0.001 0.000 0.278 77 E C -0.178 176.592 176.600 0.283 0.000 1.027 77 E CA -0.426 56.030 56.400 0.092 0.000 0.843 77 E CB 0.748 30.486 29.700 0.065 0.000 1.062 77 E HN 0.211 nan 8.360 nan 0.000 0.401 78 I N 3.461 124.161 120.570 0.217 0.000 2.471 78 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 78 I C 0.685 176.864 176.117 0.104 0.000 1.079 78 I CA -0.043 61.372 61.300 0.191 0.000 1.398 78 I CB 0.998 39.073 38.000 0.126 0.000 1.403 78 I HN 0.485 nan 8.210 nan 0.000 0.530 79 G N 5.469 114.312 108.800 0.073 0.000 2.452 79 G HA2 0.582 4.541 3.960 -0.001 0.000 0.324 79 G HA3 0.582 4.541 3.960 -0.001 0.000 0.324 79 G C -0.942 173.973 174.900 0.025 0.000 1.214 79 G CA -0.386 44.741 45.100 0.045 0.000 0.947 79 G HN 0.345 nan 8.290 nan 0.000 0.478 80 V N 3.223 123.151 119.914 0.024 0.000 2.350 80 V HA 0.294 4.413 4.120 -0.001 0.000 0.276 80 V C 0.211 176.313 176.094 0.014 0.000 1.028 80 V CA -0.545 61.766 62.300 0.018 0.000 0.860 80 V CB 1.034 32.868 31.823 0.019 0.000 0.990 80 V HN 0.583 nan 8.190 nan 0.000 0.453 81 I N 5.898 126.474 120.570 0.011 0.000 2.322 81 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 81 I C -0.002 176.120 176.117 0.008 0.000 1.060 81 I CA 0.293 61.598 61.300 0.009 0.000 1.309 81 I CB 0.651 38.655 38.000 0.006 0.000 1.415 81 I HN 0.543 nan 8.210 nan 0.000 0.492 82 M N 7.278 126.882 119.600 0.007 0.000 2.465 82 M HA 0.566 5.045 4.480 -0.001 0.000 0.316 82 M C -1.106 175.195 176.300 0.001 0.000 1.121 82 M CA -0.557 54.745 55.300 0.004 0.000 0.934 82 M CB 2.786 35.387 32.600 0.002 0.000 1.692 82 M HN 0.546 nan 8.290 nan 0.000 0.444 83 I N 3.439 124.008 120.570 -0.001 0.000 2.474 83 I HA 0.391 4.560 4.170 -0.001 0.000 0.294 83 I C -1.109 175.002 176.117 -0.009 0.000 1.005 83 I CA -0.534 60.764 61.300 -0.003 0.000 1.113 83 I CB 1.429 39.429 38.000 -0.000 0.000 1.289 83 I HN 0.771 nan 8.210 nan 0.000 0.436 84 N N 5.770 124.462 118.700 -0.014 0.000 2.439 84 N HA 0.245 4.984 4.740 -0.001 0.000 0.249 84 N C 0.325 175.826 175.510 -0.015 0.000 1.003 84 N CA -0.538 52.498 53.050 -0.022 0.000 0.942 84 N CB 1.187 39.652 38.487 -0.037 0.000 1.115 84 N HN 0.508 nan 8.380 nan 0.000 0.505 85 V N 1.536 121.443 119.914 -0.013 0.000 3.649 85 V HA 0.006 4.125 4.120 -0.001 0.000 0.275 85 V C 1.302 177.391 176.094 -0.009 0.000 1.281 85 V CA -0.104 62.191 62.300 -0.008 0.000 1.143 85 V CB -0.844 30.976 31.823 -0.006 0.000 0.892 85 V HN 0.667 nan 8.190 nan 0.000 0.441 86 S N 1.318 117.010 115.700 -0.013 0.000 2.641 86 S HA 0.279 4.749 4.470 -0.001 0.000 0.261 86 S C 0.849 175.443 174.600 -0.010 0.000 1.257 86 S CA -0.507 57.685 58.200 -0.012 0.000 0.983 86 S CB 0.721 63.910 63.200 -0.017 0.000 0.990 86 S HN 0.322 nan 8.310 nan 0.000 0.572 87 R N 0.777 121.273 120.500 -0.007 0.000 2.388 87 R HA 0.269 4.608 4.340 -0.001 0.000 0.247 87 R C 0.094 176.393 176.300 -0.002 0.000 0.931 87 R CA 0.074 56.173 56.100 -0.002 0.000 1.082 87 R CB -0.960 29.340 30.300 0.000 0.000 1.135 87 R HN 0.831 nan 8.270 nan 0.000 0.525 88 K N -1.235 119.160 120.400 -0.009 0.000 2.433 88 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 88 K C -0.591 175.991 176.600 -0.030 0.000 1.015 88 K CA -0.751 55.531 56.287 -0.008 0.000 0.860 88 K CB 1.296 33.791 32.500 -0.007 0.000 1.359 88 K HN -0.312 nan 8.250 nan 0.000 0.452 89 S N 0.524 116.204 115.700 -0.032 0.000 2.580 89 S HA 0.391 4.861 4.470 -0.001 0.000 0.274 89 S C -0.084 174.407 174.600 -0.181 0.000 1.329 89 S CA -0.580 57.545 58.200 -0.124 0.000 1.036 89 S CB 0.029 63.194 63.200 -0.058 0.000 0.919 89 S HN 0.393 nan 8.310 nan 0.000 0.515 90 I N 1.519 121.917 120.570 -0.286 0.000 2.689 90 I HA 0.386 4.555 4.170 -0.001 0.000 0.299 90 I C -0.388 175.563 176.117 -0.277 0.000 1.059 90 I CA -0.479 60.698 61.300 -0.204 0.000 1.055 90 I CB 2.546 40.472 38.000 -0.122 0.000 1.243 90 I HN 0.415 nan 8.210 nan 0.000 0.425 91 T N 5.958 120.430 114.554 -0.137 0.000 2.840 91 T HA 0.510 4.859 4.350 -0.001 0.000 0.287 91 T C -0.489 174.197 174.700 -0.023 0.000 0.991 91 T CA -0.450 61.611 62.100 -0.066 0.000 0.964 91 T CB 0.932 69.811 68.868 0.019 0.000 0.954 91 T HN 0.246 nan 8.240 nan 0.000 0.438 92 L N 4.465 125.681 121.223 -0.011 0.000 2.255 92 L HA 0.491 4.830 4.340 -0.001 0.000 0.289 92 L C 0.461 177.339 176.870 0.013 0.000 1.046 92 L CA -0.655 54.185 54.840 -0.001 0.000 0.816 92 L CB 0.832 42.890 42.059 -0.001 0.000 1.197 92 L HN 0.494 nan 8.230 nan 0.000 0.427 93 M N 1.886 121.494 119.600 0.013 0.000 2.198 93 M HA 0.109 4.589 4.480 -0.001 0.000 0.315 93 M C 0.571 176.880 176.300 0.016 0.000 1.134 93 M CA 0.109 55.419 55.300 0.017 0.000 1.171 93 M CB 0.461 33.070 32.600 0.014 0.000 1.413 93 M HN 0.484 nan 8.290 nan 0.000 0.467 94 E N 1.205 121.415 120.200 0.016 0.000 2.376 94 E HA -0.004 4.345 4.350 -0.001 0.000 0.266 94 E C -0.224 176.384 176.600 0.013 0.000 1.009 94 E CA 0.240 56.649 56.400 0.015 0.000 0.902 94 E CB 0.354 30.063 29.700 0.014 0.000 0.972 94 E HN 0.568 nan 8.360 nan 0.000 0.439 95 R N 1.496 122.004 120.500 0.013 0.000 3.936 95 R HA -0.230 4.109 4.340 -0.001 0.000 0.366 95 R C 0.014 176.321 176.300 0.012 0.000 1.158 95 R CA 0.833 56.941 56.100 0.012 0.000 0.969 95 R CB -1.697 28.609 30.300 0.011 0.000 1.504 95 R HN 0.713 nan 8.270 nan 0.000 0.538 96 Q N 2.105 121.912 119.800 0.011 0.000 2.327 96 Q HA 0.187 4.527 4.340 -0.001 0.000 0.254 96 Q C -0.549 175.457 176.000 0.011 0.000 0.952 96 Q CA -0.180 55.629 55.803 0.010 0.000 0.884 96 Q CB 0.796 29.539 28.738 0.008 0.000 1.224 96 Q HN 0.034 nan 8.270 nan 0.000 0.422 97 K N 4.268 124.673 120.400 0.009 0.000 2.379 97 K HA 0.089 4.408 4.320 -0.001 0.000 0.284 97 K C 0.671 177.276 176.600 0.009 0.000 1.044 97 K CA 0.172 56.465 56.287 0.011 0.000 0.974 97 K CB 0.407 32.913 32.500 0.009 0.000 0.962 97 K HN 0.636 nan 8.250 nan 0.000 0.474 98 I N -1.456 119.121 120.570 0.012 0.000 4.471 98 I HA 0.351 4.521 4.170 -0.001 0.000 0.326 98 I C 0.362 176.485 176.117 0.011 0.000 1.300 98 I CA -0.294 61.011 61.300 0.010 0.000 1.237 98 I CB 0.876 38.883 38.000 0.011 0.000 1.195 98 I HN 0.437 nan 8.210 nan 0.000 0.427 99 A N 0.645 123.474 122.820 0.015 0.000 2.524 99 A HA 0.743 5.062 4.320 -0.001 0.000 0.303 99 A C -1.617 175.980 177.584 0.022 0.000 1.195 99 A CA -0.571 51.476 52.037 0.016 0.000 0.651 99 A CB 1.298 20.309 19.000 0.018 0.000 1.323 99 A HN 0.248 nan 8.150 nan 0.000 0.479 100 Q N -0.823 118.990 119.800 0.022 0.000 2.397 100 Q HA 0.625 4.965 4.340 -0.001 0.000 0.275 100 Q C -1.890 174.133 176.000 0.039 0.000 1.090 100 Q CA -0.823 54.999 55.803 0.031 0.000 0.809 100 Q CB 2.763 31.506 28.738 0.008 0.000 1.362 100 Q HN 0.652 nan 8.270 nan 0.000 0.431 101 L N 2.802 124.075 121.223 0.083 0.000 2.349 101 L HA 0.592 4.932 4.340 -0.001 0.000 0.278 101 L C -1.685 175.255 176.870 0.117 0.000 0.996 101 L CA -0.138 54.748 54.840 0.076 0.000 0.825 101 L CB 1.207 43.309 42.059 0.072 0.000 1.243 101 L HN 0.562 nan 8.230 nan 0.000 0.412 102 I N 6.026 126.596 120.570 -0.000 0.000 2.465 102 I HA 0.396 4.566 4.170 -0.001 0.000 0.291 102 I C -0.485 175.562 176.117 -0.117 0.000 1.014 102 I CA -0.615 60.669 61.300 -0.028 0.000 1.093 102 I CB 1.951 39.898 38.000 -0.088 0.000 1.267 102 I HN 0.501 nan 8.210 nan 0.000 0.431 103 I N 7.244 127.791 120.570 -0.039 0.000 2.308 103 I HA 0.300 4.469 4.170 -0.001 0.000 0.293 103 I C -0.438 175.639 176.117 -0.066 0.000 1.078 103 I CA -0.113 61.140 61.300 -0.078 0.000 1.292 103 I CB 0.181 38.160 38.000 -0.034 0.000 1.423 103 I HN 0.285 nan 8.210 nan 0.000 0.493 104 L N 8.480 129.553 121.223 -0.250 0.000 2.342 104 L HA 0.626 4.965 4.340 -0.001 0.000 0.271 104 L C -2.379 174.498 176.870 0.012 0.000 1.008 104 L CA -2.015 52.708 54.840 -0.195 0.000 0.818 104 L CB 2.209 43.961 42.059 -0.511 0.000 1.296 104 L HN 0.321 nan 8.230 nan 0.000 0.427 105 P HA 0.226 nan 4.420 nan 0.000 0.281 105 P C -1.330 176.107 177.300 0.230 0.000 1.249 105 P CA -0.514 62.493 63.100 -0.155 0.000 0.810 105 P CB 1.479 32.967 31.700 -0.354 0.000 1.008 106 C N 0.593 120.000 119.300 0.178 0.000 2.626 106 C HA 0.661 5.120 4.460 -0.001 0.000 0.310 106 C C -0.195 174.801 174.990 0.011 0.000 1.191 106 C CA -1.185 57.904 59.018 0.118 0.000 1.517 106 C CB 1.062 28.762 27.740 -0.066 0.000 2.102 106 C HN 0.572 nan 8.230 nan 0.000 0.479 107 K N 1.760 122.152 120.400 -0.013 0.000 2.201 107 K HA 0.323 4.643 4.320 -0.001 0.000 0.278 107 K C -0.503 176.093 176.600 -0.008 0.000 1.027 107 K CA -0.123 56.158 56.287 -0.009 0.000 0.909 107 K CB 0.468 32.955 32.500 -0.021 0.000 1.062 107 K HN 0.976 nan 8.250 nan 0.000 0.465 108 H N 4.230 123.271 119.070 -0.048 0.000 2.504 108 H HA 0.331 4.886 4.556 -0.001 0.000 0.322 108 H C -1.121 174.186 175.328 -0.035 0.000 1.055 108 H CA -0.126 55.895 56.048 -0.046 0.000 1.231 108 H CB 0.992 30.732 29.762 -0.036 0.000 1.417 108 H HN 0.758 nan 8.280 nan 0.000 0.472 109 E N 2.978 122.838 120.200 -0.567 0.000 2.416 109 E HA 0.265 4.615 4.350 -0.001 0.000 0.273 109 E C -0.751 175.621 176.600 -0.379 0.000 0.935 109 E CA -1.232 54.976 56.400 -0.319 0.000 0.784 109 E CB 3.103 32.708 29.700 -0.158 0.000 1.301 109 E HN 0.456 nan 8.360 nan 0.000 0.454 110 V N -0.400 119.420 119.914 -0.156 0.000 2.644 110 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 110 V C -0.388 175.655 176.094 -0.085 0.000 1.053 110 V CA -0.716 61.526 62.300 -0.096 0.000 0.987 110 V CB 0.675 32.488 31.823 -0.016 0.000 1.006 110 V HN 0.496 nan 8.190 nan 0.000 0.472 111 L N 3.743 124.923 121.223 -0.072 0.000 2.260 111 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 111 L C 0.359 177.208 176.870 -0.036 0.000 1.057 111 L CA 0.014 54.819 54.840 -0.057 0.000 0.811 111 L CB 0.678 42.703 42.059 -0.057 0.000 1.184 111 L HN 0.750 nan 8.230 nan 0.000 0.429 112 E N 3.504 123.685 120.200 -0.032 0.000 2.035 112 E HA 0.117 4.467 4.350 -0.001 0.000 0.271 112 E C -0.519 176.070 176.600 -0.019 0.000 0.953 112 E CA -0.684 55.703 56.400 -0.021 0.000 0.777 112 E CB 1.001 30.690 29.700 -0.018 0.000 1.104 112 E HN 0.401 nan 8.360 nan 0.000 0.408 113 Q N 1.903 121.694 119.800 -0.016 0.000 2.239 113 Q HA 0.087 4.426 4.340 -0.001 0.000 0.286 113 Q C -0.008 175.986 176.000 -0.011 0.000 1.102 113 Q CA 0.507 56.302 55.803 -0.013 0.000 0.936 113 Q CB 1.146 29.877 28.738 -0.011 0.000 1.127 113 Q HN 0.775 nan 8.270 nan 0.000 0.380 114 G N 2.489 111.283 108.800 -0.011 0.000 2.871 114 G HA2 0.471 4.431 3.960 -0.001 0.000 0.282 114 G HA3 0.471 4.431 3.960 -0.001 0.000 0.282 114 G C -1.165 173.730 174.900 -0.008 0.000 1.212 114 G CA -0.495 44.600 45.100 -0.009 0.000 0.812 114 G HN 0.286 nan 8.290 nan 0.000 0.547 115 K N 0.792 121.188 120.400 -0.007 0.000 2.413 115 K HA 0.517 4.836 4.320 -0.001 0.000 0.257 115 K C -0.685 175.912 176.600 -0.006 0.000 0.946 115 K CA -0.596 55.688 56.287 -0.006 0.000 0.823 115 K CB 1.968 34.466 32.500 -0.004 0.000 1.109 115 K HN 0.238 nan 8.250 nan 0.000 0.427 116 V N 3.724 123.635 119.914 -0.005 0.000 2.479 116 V HA 0.044 4.163 4.120 -0.001 0.000 0.281 116 V C 0.228 176.320 176.094 -0.003 0.000 1.031 116 V CA -0.370 61.927 62.300 -0.005 0.000 1.038 116 V CB 1.039 32.859 31.823 -0.004 0.000 0.981 116 V HN 0.339 nan 8.190 nan 0.000 0.478 117 V N 7.272 127.184 119.914 -0.004 0.000 2.432 117 V HA 0.251 4.370 4.120 -0.001 0.000 0.275 117 V C 0.627 176.720 176.094 -0.002 0.000 1.043 117 V CA -0.728 61.571 62.300 -0.003 0.000 0.925 117 V CB 1.532 33.353 31.823 -0.003 0.000 0.985 117 V HN 0.751 nan 8.190 nan 0.000 0.466 118 M N 4.757 124.357 119.600 -0.001 0.000 3.705 118 M HA 0.118 4.598 4.480 -0.001 0.000 0.191 118 M C 0.481 176.780 176.300 -0.000 0.000 1.570 118 M CA -0.053 55.248 55.300 0.000 0.000 1.714 118 M CB -1.368 31.233 32.600 0.002 0.000 1.148 118 M HN 0.750 nan 8.290 nan 0.000 0.547 119 D N -0.386 120.013 120.400 -0.002 0.000 2.722 119 D HA 0.157 4.797 4.640 -0.001 0.000 0.239 119 D C -0.134 176.165 176.300 -0.002 0.000 1.249 119 D CA -0.150 53.849 54.000 -0.002 0.000 0.830 119 D CB 0.043 40.842 40.800 -0.003 0.000 1.025 119 D HN 0.307 nan 8.370 nan 0.000 0.486 120 S N -0.995 114.703 115.700 -0.002 0.000 2.607 120 S HA 0.393 4.862 4.470 -0.001 0.000 0.273 120 S C -0.546 174.053 174.600 -0.002 0.000 1.148 120 S CA -1.116 57.083 58.200 -0.003 0.000 0.833 120 S CB 1.449 64.646 63.200 -0.005 0.000 1.130 120 S HN 0.187 nan 8.310 nan 0.000 0.470 121 E N 1.087 121.286 120.200 -0.002 0.000 1.964 121 E HA 0.515 4.864 4.350 -0.001 0.000 0.264 121 E C 0.365 176.964 176.600 -0.002 0.000 1.120 121 E CA -0.697 55.702 56.400 -0.001 0.000 1.061 121 E CB 0.157 29.857 29.700 -0.000 0.000 1.190 121 E HN 0.785 nan 8.360 nan 0.000 0.459 122 R N 1.732 122.231 120.500 -0.001 0.000 1.950 122 R HA -0.058 4.282 4.340 -0.001 0.000 0.029 122 R C 1.415 177.715 176.300 0.001 0.000 0.821 122 R CA 0.836 56.934 56.100 -0.003 0.000 3.453 122 R CB -1.286 29.008 30.300 -0.010 0.000 0.808 122 R HN 0.510 nan 8.270 nan 0.000 0.571 123 G N 2.307 111.106 108.800 -0.001 0.000 3.089 123 G HA2 -0.510 3.449 3.960 -0.001 0.000 0.369 123 G HA3 -0.510 3.449 3.960 -0.001 0.000 0.369 123 G C 0.711 175.616 174.900 0.007 0.000 1.391 123 G CA 1.623 46.724 45.100 0.002 0.000 1.324 123 G HN 0.554 nan 8.290 nan 0.000 0.748 124 D N 1.522 121.931 120.400 0.014 0.000 2.183 124 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 124 D C 0.944 177.268 176.300 0.040 0.000 0.962 124 D CA 0.158 54.174 54.000 0.027 0.000 0.849 124 D CB -0.346 40.470 40.800 0.026 0.000 0.978 124 D HN 0.426 nan 8.370 nan 0.000 0.488 125 N N 0.433 119.151 118.700 0.030 0.000 2.353 125 N HA 0.258 4.997 4.740 -0.001 0.000 0.248 125 N C 0.535 176.057 175.510 0.020 0.000 1.240 125 N CA 0.841 53.913 53.050 0.037 0.000 0.862 125 N CB 1.164 39.663 38.487 0.020 0.000 1.086 125 N HN 0.192 nan 8.380 nan 0.000 0.453 126 G N -0.064 108.769 108.800 0.055 0.000 2.489 126 G HA2 0.402 4.361 3.960 -0.001 0.000 0.291 126 G HA3 0.402 4.361 3.960 -0.001 0.000 0.291 126 G C -1.581 173.367 174.900 0.080 0.000 1.487 126 G CA -0.783 44.269 45.100 -0.080 0.000 0.795 126 G HN 0.548 nan 8.290 nan 0.000 0.513 127 Y N -1.419 118.876 120.300 -0.008 0.000 3.661 127 Y HA -0.029 4.521 4.550 -0.000 0.000 0.224 127 Y C 1.463 177.357 175.900 -0.011 0.000 1.342 127 Y CA 1.522 59.616 58.100 -0.010 0.000 1.723 127 Y CB -1.374 37.081 38.460 -0.008 0.000 1.546 127 Y HN 2.451 nan 8.280 nan 0.000 0.631 128 G N -0.991 107.838 108.800 0.048 0.000 2.327 128 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.159 128 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.159 128 G C 0.658 175.577 174.900 0.031 0.000 1.056 128 G CA 0.307 45.426 45.100 0.033 0.000 0.751 128 G HN 1.073 nan 8.290 nan 0.000 0.488 129 S N -0.910 114.800 115.700 0.016 0.000 2.419 129 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 129 S C 2.120 176.731 174.600 0.018 0.000 1.016 129 S CA 2.244 60.455 58.200 0.018 0.000 0.974 129 S CB -0.272 62.931 63.200 0.005 0.000 0.786 129 S HN 1.574 nan 8.310 nan 0.000 0.492 130 T N -2.273 112.289 114.554 0.013 0.000 3.054 130 T HA 0.571 4.920 4.350 -0.001 0.000 0.255 130 T C 1.060 175.781 174.700 0.036 0.000 1.035 130 T CA 0.343 62.457 62.100 0.022 0.000 0.941 130 T CB -0.085 68.793 68.868 0.017 0.000 1.026 130 T HN 1.141 nan 8.240 nan 0.000 0.533 131 G N 0.627 109.444 108.800 0.029 0.000 2.512 131 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.210 131 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.210 131 G C 0.343 175.236 174.900 -0.012 0.000 1.295 131 G CA -0.359 44.764 45.100 0.038 0.000 0.934 131 G HN 0.378 nan 8.290 nan 0.000 0.554 132 V N 0.223 120.113 119.914 -0.040 0.000 2.825 132 V HA 0.361 4.481 4.120 -0.001 0.000 0.246 132 V C 1.115 176.926 176.094 -0.472 0.000 1.068 132 V CA 1.843 63.977 62.300 -0.276 0.000 1.088 132 V CB -0.538 31.058 31.823 -0.379 0.000 0.733 132 V HN 0.413 nan 8.190 nan 0.000 0.468 133 F N 0.000 119.953 119.950 0.005 0.000 2.286 133 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 133 F CA 0.000 58.002 58.000 0.003 0.000 1.383 133 F CB 0.000 39.002 39.000 0.003 0.000 1.145 133 F HN 0.000 nan 8.300 nan 0.000 0.574