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 1h9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKISARNVFK GTVSALKEGA VNAEVDILLG GGDKLAAVVT LESARSLQLA DATA SEQUENCE AGKEVVAVVK APWVLLMTDS SGYRLSARNI LTGTVKTIET GAVNAEVTLA DATA SEQUENCE LQGGTEITSM VTKEAVAELG LKPGASASAV IKASNVILGV P 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 1.769 122.148 120.400 -0.036 0.000 2.484 2 K HA 0.623 4.943 4.320 0.000 0.000 0.226 2 K C -0.966 175.607 176.600 -0.045 0.000 1.031 2 K CA -0.008 56.255 56.287 -0.040 0.000 1.026 2 K CB 1.251 33.733 32.500 -0.031 0.000 1.412 2 K HN 0.722 nan 8.250 nan 0.000 0.492 3 I N 0.236 120.770 120.570 -0.059 0.000 2.892 3 I HA 0.145 4.315 4.170 0.000 0.000 0.306 3 I C 1.302 177.365 176.117 -0.089 0.000 1.078 3 I CA -0.206 61.052 61.300 -0.070 0.000 1.032 3 I CB 2.137 40.094 38.000 -0.072 0.000 1.229 3 I HN 0.470 nan 8.210 nan 0.000 0.435 4 S N 4.408 120.049 115.700 -0.099 0.000 2.406 4 S HA 0.136 4.606 4.470 0.000 0.000 0.228 4 S C 1.064 175.570 174.600 -0.157 0.000 1.020 4 S CA 0.348 58.481 58.200 -0.112 0.000 0.965 4 S CB -0.342 62.796 63.200 -0.104 0.000 0.798 4 S HN 0.793 nan 8.310 nan 0.000 0.488 5 A N 2.586 125.289 122.820 -0.195 0.000 2.566 5 A HA 0.218 4.538 4.320 0.000 0.000 0.245 5 A C 1.323 178.776 177.584 -0.218 0.000 1.056 5 A CA -0.315 51.566 52.037 -0.260 0.000 0.757 5 A CB 0.133 18.963 19.000 -0.285 0.000 0.979 5 A HN 0.394 nan 8.150 nan 0.000 0.508 6 R N 1.472 121.840 120.500 -0.219 0.000 2.236 6 R HA 0.003 4.343 4.340 0.000 0.000 0.208 6 R C -0.516 175.647 176.300 -0.228 0.000 1.036 6 R CA 0.466 56.459 56.100 -0.179 0.000 1.001 6 R CB -0.221 29.998 30.300 -0.136 0.000 0.896 6 R HN 0.709 nan 8.270 nan 0.000 0.464 7 N N 0.686 119.199 118.700 -0.311 0.000 2.443 7 N HA 0.210 4.951 4.740 0.000 0.000 0.269 7 N C -1.195 173.902 175.510 -0.687 0.000 0.985 7 N CA -0.256 52.456 53.050 -0.563 0.000 0.921 7 N CB 2.844 41.054 38.487 -0.461 0.000 1.195 7 N HN -0.254 nan 8.380 nan 0.000 0.492 8 V N 3.635 123.098 119.914 -0.752 0.000 2.419 8 V HA 0.450 4.570 4.120 0.000 0.000 0.287 8 V C -0.763 175.057 176.094 -0.456 0.000 1.017 8 V CA -0.639 61.373 62.300 -0.479 0.000 0.844 8 V CB 0.332 32.014 31.823 -0.235 0.000 1.011 8 V HN 0.438 nan 8.190 nan 0.000 0.429 9 F N 2.089 122.039 119.950 0.001 0.000 2.436 9 F HA 0.502 5.029 4.527 0.000 0.000 0.340 9 F C 0.695 176.499 175.800 0.006 0.000 1.113 9 F CA -0.928 57.074 58.000 0.004 0.000 1.022 9 F CB 1.739 40.744 39.000 0.009 0.000 1.128 9 F HN 0.187 nan 8.300 nan 0.000 0.466 10 K N 1.566 122.083 120.400 0.196 0.000 2.174 10 K HA 0.852 5.172 4.320 0.000 0.000 0.275 10 K C 0.261 176.919 176.600 0.097 0.000 1.015 10 K CA -0.549 55.804 56.287 0.111 0.000 0.933 10 K CB 1.342 33.885 32.500 0.071 0.000 1.025 10 K HN 0.990 nan 8.250 nan 0.000 0.463 11 G N -0.170 108.672 108.800 0.070 0.000 2.619 11 G HA2 0.537 4.497 3.960 0.000 0.000 0.305 11 G HA3 0.537 4.497 3.960 0.000 0.000 0.305 11 G C -1.177 173.744 174.900 0.036 0.000 1.330 11 G CA -0.544 44.585 45.100 0.049 0.000 0.789 11 G HN 0.596 nan 8.290 nan 0.000 0.487 12 T N 0.121 114.691 114.554 0.027 0.000 2.886 12 T HA 0.517 4.867 4.350 0.000 0.000 0.292 12 T C -0.127 174.585 174.700 0.019 0.000 1.012 12 T CA -0.358 61.755 62.100 0.021 0.000 0.982 12 T CB 1.902 70.779 68.868 0.015 0.000 1.018 12 T HN 0.518 nan 8.240 nan 0.000 0.451 13 V N 3.490 123.416 119.914 0.019 0.000 2.540 13 V HA 0.122 4.242 4.120 0.000 0.000 0.297 13 V C 1.460 177.562 176.094 0.012 0.000 1.024 13 V CA 0.560 62.870 62.300 0.017 0.000 1.105 13 V CB 0.941 32.774 31.823 0.017 0.000 0.938 13 V HN 1.160 nan 8.190 nan 0.000 0.482 14 S N 2.593 118.300 115.700 0.011 0.000 2.505 14 S HA 0.635 5.105 4.470 0.000 0.000 0.216 14 S C 0.403 175.007 174.600 0.007 0.000 1.018 14 S CA 0.319 58.523 58.200 0.007 0.000 0.911 14 S CB 0.536 63.739 63.200 0.005 0.000 0.818 14 S HN 1.419 nan 8.310 nan 0.000 0.497 15 A N 0.273 123.098 122.820 0.008 0.000 2.583 15 A HA 0.683 5.003 4.320 0.000 0.000 0.292 15 A C -2.193 175.397 177.584 0.009 0.000 1.045 15 A CA -0.700 51.342 52.037 0.007 0.000 0.672 15 A CB 0.864 19.867 19.000 0.006 0.000 1.283 15 A HN 0.699 nan 8.150 nan 0.000 0.419 16 L N 0.613 121.841 121.223 0.008 0.000 2.436 16 L HA 0.777 5.117 4.340 0.000 0.000 0.268 16 L C -0.650 176.224 176.870 0.007 0.000 0.974 16 L CA -0.199 54.646 54.840 0.008 0.000 0.826 16 L CB 1.829 43.893 42.059 0.009 0.000 1.291 16 L HN 0.732 nan 8.230 nan 0.000 0.406 17 K N 4.089 124.493 120.400 0.006 0.000 2.450 17 K HA 0.440 4.760 4.320 0.000 0.000 0.257 17 K C -0.968 175.635 176.600 0.004 0.000 0.953 17 K CA -0.427 55.863 56.287 0.005 0.000 0.844 17 K CB 1.117 33.619 32.500 0.004 0.000 1.103 17 K HN 0.720 nan 8.250 nan 0.000 0.429 18 E N 2.185 122.387 120.200 0.004 0.000 2.259 18 E HA 0.184 4.534 4.350 0.000 0.000 0.281 18 E C 0.157 176.758 176.600 0.002 0.000 1.027 18 E CA -0.405 55.998 56.400 0.003 0.000 0.838 18 E CB 1.528 31.230 29.700 0.003 0.000 1.066 18 E HN 0.800 nan 8.360 nan 0.000 0.401 19 G N 1.150 109.951 108.800 0.002 0.000 2.945 19 G HA2 0.397 4.357 3.960 0.000 0.000 0.156 19 G HA3 0.397 4.357 3.960 0.000 0.000 0.156 19 G C 0.454 175.354 174.900 0.000 0.000 1.375 19 G CA 0.348 45.448 45.100 0.000 0.000 1.039 19 G HN 0.532 nan 8.290 nan 0.000 0.586 20 A N -1.543 121.277 122.820 -0.001 0.000 1.909 20 A HA 0.344 4.664 4.320 0.000 0.000 0.209 20 A C 2.127 179.710 177.584 -0.001 0.000 1.247 20 A CA 2.305 54.341 52.037 -0.001 0.000 0.660 20 A CB -0.476 18.523 19.000 -0.002 0.000 0.910 20 A HN 1.237 nan 8.150 nan 0.000 0.465 21 V N -3.839 116.074 119.914 -0.002 0.000 3.572 21 V HA 0.338 4.458 4.120 0.000 0.000 0.260 21 V C 0.099 176.191 176.094 -0.002 0.000 1.324 21 V CA -0.168 62.131 62.300 -0.002 0.000 1.068 21 V CB -0.397 31.424 31.823 -0.004 0.000 0.837 21 V HN 0.283 nan 8.190 nan 0.000 0.450 22 N N 0.765 119.464 118.700 -0.003 0.000 2.453 22 N HA 0.855 5.595 4.740 0.000 0.000 0.290 22 N C -0.802 174.708 175.510 0.000 0.000 1.250 22 N CA 0.369 53.418 53.050 -0.002 0.000 0.815 22 N CB 2.292 40.776 38.487 -0.005 0.000 1.381 22 N HN 0.526 nan 8.380 nan 0.000 0.510 23 A N -0.070 122.751 122.820 0.002 0.000 2.449 23 A HA 0.441 4.761 4.320 0.000 0.000 0.302 23 A C -0.834 176.754 177.584 0.006 0.000 1.048 23 A CA -0.621 51.419 52.037 0.004 0.000 0.708 23 A CB 1.452 20.456 19.000 0.007 0.000 1.274 23 A HN 0.644 nan 8.150 nan 0.000 0.410 24 E N 1.538 121.742 120.200 0.006 0.000 2.156 24 E HA 0.568 4.918 4.350 0.000 0.000 0.279 24 E C -1.448 175.158 176.600 0.011 0.000 0.965 24 E CA -0.444 55.960 56.400 0.008 0.000 0.789 24 E CB 1.289 30.992 29.700 0.006 0.000 1.098 24 E HN 0.402 nan 8.360 nan 0.000 0.397 25 V N 2.805 122.728 119.914 0.015 0.000 2.448 25 V HA 0.427 4.548 4.120 0.000 0.000 0.295 25 V C -0.035 176.070 176.094 0.018 0.000 1.025 25 V CA -0.295 62.016 62.300 0.018 0.000 0.859 25 V CB 1.226 33.062 31.823 0.023 0.000 0.988 25 V HN 0.840 nan 8.190 nan 0.000 0.431 26 D N 4.505 124.914 120.400 0.015 0.000 2.193 26 D HA 0.803 5.443 4.640 0.000 0.000 0.244 26 D C -0.691 175.617 176.300 0.015 0.000 1.064 26 D CA -0.337 53.671 54.000 0.013 0.000 0.845 26 D CB 1.681 42.486 40.800 0.008 0.000 1.148 26 D HN 0.556 nan 8.370 nan 0.000 0.464 27 I N 0.711 121.290 120.570 0.015 0.000 2.509 27 I HA 0.433 4.603 4.170 0.000 0.000 0.293 27 I C -0.621 175.499 176.117 0.006 0.000 1.020 27 I CA -0.813 60.498 61.300 0.017 0.000 1.088 27 I CB 2.344 40.363 38.000 0.032 0.000 1.267 27 I HN 0.476 nan 8.210 nan 0.000 0.430 28 L N 6.987 128.213 121.223 0.005 0.000 2.282 28 L HA 0.552 4.892 4.340 0.000 0.000 0.288 28 L C -0.781 176.087 176.870 -0.003 0.000 1.033 28 L CA 0.001 54.838 54.840 -0.004 0.000 0.807 28 L CB 0.716 42.774 42.059 -0.002 0.000 1.209 28 L HN 0.445 nan 8.230 nan 0.000 0.423 29 L N 4.133 125.342 121.223 -0.022 0.000 2.439 29 L HA 0.390 4.730 4.340 0.000 0.000 0.259 29 L C 1.629 178.491 176.870 -0.013 0.000 1.129 29 L CA -0.040 54.786 54.840 -0.023 0.000 0.803 29 L CB 0.833 42.841 42.059 -0.086 0.000 1.161 29 L HN 0.813 nan 8.230 nan 0.000 0.462 30 G N 0.460 109.262 108.800 0.004 0.000 2.462 30 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 30 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 30 G C 1.281 176.179 174.900 -0.003 0.000 1.121 30 G CA 0.848 45.953 45.100 0.009 0.000 0.758 30 G HN 0.897 nan 8.290 nan 0.000 0.559 31 G N -0.573 108.216 108.800 -0.018 0.000 2.426 31 G HA2 0.351 4.311 3.960 0.000 0.000 0.214 31 G HA3 0.351 4.311 3.960 0.000 0.000 0.214 31 G C 1.185 176.069 174.900 -0.026 0.000 1.156 31 G CA 0.822 45.908 45.100 -0.024 0.000 0.802 31 G HN 1.439 nan 8.290 nan 0.000 0.534 32 G N -0.670 108.110 108.800 -0.033 0.000 2.227 32 G HA2 -0.151 3.809 3.960 0.000 0.000 0.168 32 G HA3 -0.151 3.809 3.960 0.000 0.000 0.168 32 G C -0.146 174.731 174.900 -0.038 0.000 1.006 32 G CA 0.081 45.164 45.100 -0.028 0.000 0.684 32 G HN 0.377 nan 8.290 nan 0.000 0.489 33 D N 0.588 120.952 120.400 -0.060 0.000 2.358 33 D HA 0.474 5.114 4.640 0.000 0.000 0.244 33 D C 0.294 176.555 176.300 -0.064 0.000 1.163 33 D CA 0.370 54.325 54.000 -0.075 0.000 0.945 33 D CB 0.986 41.712 40.800 -0.124 0.000 1.152 33 D HN 0.170 nan 8.370 nan 0.000 0.451 34 K N 0.470 120.837 120.400 -0.056 0.000 2.318 34 K HA 0.632 4.952 4.320 0.000 0.000 0.249 34 K C -0.791 175.786 176.600 -0.039 0.000 0.942 34 K CA -0.619 55.646 56.287 -0.037 0.000 0.808 34 K CB 1.832 34.319 32.500 -0.022 0.000 1.189 34 K HN 0.231 nan 8.250 nan 0.000 0.428 35 L N 1.191 122.403 121.223 -0.019 0.000 2.393 35 L HA 0.714 5.054 4.340 0.000 0.000 0.260 35 L C -1.069 175.810 176.870 0.014 0.000 1.002 35 L CA -1.075 53.764 54.840 -0.002 0.000 0.818 35 L CB 2.241 44.310 42.059 0.016 0.000 1.369 35 L HN 0.697 nan 8.230 nan 0.000 0.412 36 A N 1.665 124.497 122.820 0.020 0.000 2.331 36 A HA 0.925 5.245 4.320 0.000 0.000 0.320 36 A C -0.807 176.796 177.584 0.032 0.000 1.138 36 A CA -0.390 51.660 52.037 0.021 0.000 0.790 36 A CB 1.593 20.601 19.000 0.014 0.000 1.206 36 A HN 0.734 nan 8.150 nan 0.000 0.470 37 A N 1.624 124.463 122.820 0.033 0.000 2.374 37 A HA 0.741 5.061 4.320 0.000 0.000 0.317 37 A C -0.991 176.607 177.584 0.023 0.000 1.094 37 A CA -0.501 51.558 52.037 0.037 0.000 0.765 37 A CB 1.482 20.513 19.000 0.051 0.000 1.268 37 A HN 1.153 nan 8.150 nan 0.000 0.438 38 V N 2.659 122.582 119.914 0.015 0.000 2.409 38 V HA 0.606 4.726 4.120 0.000 0.000 0.291 38 V C -0.027 176.070 176.094 0.005 0.000 1.020 38 V CA -0.326 61.977 62.300 0.006 0.000 0.848 38 V CB 1.149 32.969 31.823 -0.005 0.000 0.990 38 V HN 1.113 nan 8.190 nan 0.000 0.430 39 V N 1.613 121.532 119.914 0.009 0.000 3.126 39 V HA 0.809 4.929 4.120 0.000 0.000 0.314 39 V C 0.221 176.318 176.094 0.005 0.000 1.138 39 V CA -0.705 61.600 62.300 0.010 0.000 1.034 39 V CB 1.903 33.738 31.823 0.019 0.000 1.075 39 V HN 0.848 nan 8.190 nan 0.000 0.442 40 T N -0.129 114.427 114.554 0.005 0.000 2.900 40 T HA 0.250 4.600 4.350 0.000 0.000 0.307 40 T C 0.874 175.577 174.700 0.005 0.000 1.065 40 T CA 0.348 62.450 62.100 0.003 0.000 1.105 40 T CB 0.942 69.811 68.868 0.002 0.000 0.979 40 T HN 1.005 nan 8.240 nan 0.000 0.544 41 L N 0.881 122.106 121.223 0.003 0.000 2.131 41 L HA 0.036 4.376 4.340 0.000 0.000 0.210 41 L C 2.553 179.426 176.870 0.005 0.000 1.092 41 L CA 1.930 56.773 54.840 0.004 0.000 0.759 41 L CB -1.113 40.947 42.059 0.003 0.000 0.903 41 L HN 0.950 nan 8.230 nan 0.000 0.435 42 E N -0.772 119.431 120.200 0.005 0.000 2.110 42 E HA -0.179 4.171 4.350 0.000 0.000 0.193 42 E C 2.103 178.707 176.600 0.008 0.000 0.988 42 E CA 1.762 58.165 56.400 0.006 0.000 0.804 42 E CB -0.289 29.414 29.700 0.005 0.000 0.745 42 E HN 0.520 nan 8.360 nan 0.000 0.458 43 S N -0.168 115.538 115.700 0.009 0.000 2.368 43 S HA -0.049 4.421 4.470 0.000 0.000 0.224 43 S C 1.995 176.603 174.600 0.012 0.000 1.029 43 S CA 0.868 59.075 58.200 0.012 0.000 0.988 43 S CB -0.458 62.751 63.200 0.015 0.000 0.838 43 S HN 0.527 nan 8.310 nan 0.000 0.462 44 A N 2.020 124.847 122.820 0.012 0.000 1.908 44 A HA -0.144 4.176 4.320 0.000 0.000 0.218 44 A C 2.163 179.753 177.584 0.010 0.000 1.181 44 A CA 1.332 53.377 52.037 0.012 0.000 0.627 44 A CB -0.430 18.577 19.000 0.011 0.000 0.818 44 A HN 0.392 nan 8.150 nan 0.000 0.445 45 R N -1.117 119.388 120.500 0.009 0.000 2.073 45 R HA -0.043 4.297 4.340 0.000 0.000 0.229 45 R C 2.615 178.920 176.300 0.008 0.000 1.120 45 R CA 1.230 57.334 56.100 0.007 0.000 0.967 45 R CB -0.489 29.815 30.300 0.006 0.000 0.862 45 R HN 0.530 nan 8.270 nan 0.000 0.436 46 S N 0.984 116.689 115.700 0.008 0.000 2.359 46 S HA -0.099 4.371 4.470 0.000 0.000 0.224 46 S C 1.725 176.331 174.600 0.009 0.000 1.035 46 S CA 1.104 59.309 58.200 0.008 0.000 1.018 46 S CB -0.024 63.182 63.200 0.009 0.000 0.876 46 S HN 0.095 nan 8.310 nan 0.000 0.448 47 L N 1.532 122.762 121.223 0.011 0.000 2.552 47 L HA 0.189 4.529 4.340 0.000 0.000 0.227 47 L C 0.915 177.792 176.870 0.011 0.000 1.146 47 L CA 0.835 55.682 54.840 0.012 0.000 0.858 47 L CB -0.707 41.361 42.059 0.015 0.000 0.969 47 L HN 0.374 nan 8.230 nan 0.000 0.451 48 Q N -0.393 119.413 119.800 0.010 0.000 2.468 48 Q HA -0.219 4.121 4.340 0.000 0.000 0.289 48 Q C -0.367 175.639 176.000 0.010 0.000 1.299 48 Q CA 0.174 55.982 55.803 0.009 0.000 0.838 48 Q CB -2.111 26.632 28.738 0.008 0.000 1.195 48 Q HN 0.407 nan 8.270 nan 0.000 0.456 49 L N 0.191 121.421 121.223 0.012 0.000 2.453 49 L HA 0.487 4.827 4.340 0.000 0.000 0.272 49 L C 0.614 177.491 176.870 0.011 0.000 1.182 49 L CA 0.473 55.321 54.840 0.013 0.000 0.858 49 L CB 0.513 42.581 42.059 0.015 0.000 1.120 49 L HN 0.379 nan 8.230 nan 0.000 0.474 50 A N 2.395 125.221 122.820 0.011 0.000 2.608 50 A HA 0.730 5.050 4.320 0.000 0.000 0.292 50 A C -0.649 176.941 177.584 0.010 0.000 1.066 50 A CA -0.314 51.728 52.037 0.009 0.000 0.676 50 A CB 0.864 19.869 19.000 0.008 0.000 1.277 50 A HN 0.780 nan 8.150 nan 0.000 0.413 51 A N -0.258 122.567 122.820 0.009 0.000 2.565 51 A HA 0.492 4.813 4.320 0.000 0.000 0.237 51 A C 1.722 179.311 177.584 0.008 0.000 1.053 51 A CA 1.364 53.406 52.037 0.008 0.000 0.755 51 A CB -0.664 18.340 19.000 0.007 0.000 0.980 51 A HN 2.899 nan 8.150 nan 0.000 0.506 52 G N 0.827 109.633 108.800 0.009 0.000 2.253 52 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 52 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 52 G C 0.445 175.352 174.900 0.011 0.000 0.998 52 G CA 0.766 45.871 45.100 0.009 0.000 0.621 52 G HN 1.118 nan 8.290 nan 0.000 0.524 53 K N 2.223 122.630 120.400 0.012 0.000 2.412 53 K HA 0.452 4.773 4.320 0.000 0.000 0.281 53 K C 0.499 177.109 176.600 0.017 0.000 1.027 53 K CA 0.047 56.342 56.287 0.014 0.000 0.989 53 K CB 0.202 32.711 32.500 0.014 0.000 0.935 53 K HN 0.494 nan 8.250 nan 0.000 0.475 54 E N 2.456 122.666 120.200 0.017 0.000 2.313 54 E HA 0.314 4.664 4.350 0.000 0.000 0.276 54 E C -0.444 176.170 176.600 0.023 0.000 1.031 54 E CA -0.732 55.681 56.400 0.020 0.000 0.857 54 E CB 1.042 30.753 29.700 0.018 0.000 1.040 54 E HN 0.450 nan 8.360 nan 0.000 0.408 55 V N -0.735 119.197 119.914 0.030 0.000 3.181 55 V HA 0.729 4.849 4.120 0.000 0.000 0.308 55 V C -0.443 175.678 176.094 0.045 0.000 1.214 55 V CA -1.127 61.194 62.300 0.035 0.000 1.053 55 V CB 1.613 33.459 31.823 0.038 0.000 1.069 55 V HN 0.467 nan 8.190 nan 0.000 0.441 56 V N -1.418 118.522 119.914 0.044 0.000 2.769 56 V HA 1.036 5.156 4.120 0.000 0.000 0.312 56 V C 0.167 176.302 176.094 0.068 0.000 1.061 56 V CA -0.348 61.986 62.300 0.056 0.000 0.931 56 V CB 1.180 33.017 31.823 0.023 0.000 1.010 56 V HN 1.963 nan 8.190 nan 0.000 0.433 57 A N 3.208 126.094 122.820 0.110 0.000 2.304 57 A HA 0.860 5.180 4.320 0.000 0.000 0.323 57 A C -0.581 177.039 177.584 0.061 0.000 1.195 57 A CA -0.650 51.468 52.037 0.134 0.000 0.826 57 A CB 1.397 20.543 19.000 0.243 0.000 1.184 57 A HN 1.258 nan 8.150 nan 0.000 0.496 58 V N 2.884 122.825 119.914 0.045 0.000 2.495 58 V HA 0.575 4.695 4.120 0.000 0.000 0.298 58 V C -0.626 175.479 176.094 0.019 0.000 1.031 58 V CA -0.432 61.844 62.300 -0.039 0.000 0.871 58 V CB 1.617 33.421 31.823 -0.031 0.000 0.988 58 V HN 0.665 nan 8.190 nan 0.000 0.432 59 V N 4.551 124.416 119.914 -0.081 0.000 2.569 59 V HA 0.379 4.499 4.120 0.000 0.000 0.301 59 V C -0.004 175.908 176.094 -0.302 0.000 1.044 59 V CA -1.123 61.171 62.300 -0.009 0.000 0.874 59 V CB 1.864 33.780 31.823 0.154 0.000 1.002 59 V HN 0.800 nan 8.190 nan 0.000 0.424 60 K N 2.137 122.033 120.400 -0.839 0.000 2.355 60 K HA 0.376 4.696 4.320 0.000 0.000 0.270 60 K C 1.429 177.714 176.600 -0.524 0.000 1.003 60 K CA 0.426 56.130 56.287 -0.971 0.000 0.957 60 K CB 1.265 32.696 32.500 -1.782 0.000 0.939 60 K HN 0.839 nan 8.250 nan 0.000 0.482 61 A N 5.272 127.896 122.820 -0.326 0.000 1.917 61 A HA -0.117 4.203 4.320 0.000 0.000 0.219 61 A C -0.655 176.894 177.584 -0.057 0.000 1.182 61 A CA 1.280 53.233 52.037 -0.139 0.000 0.633 61 A CB -1.202 17.735 19.000 -0.105 0.000 0.819 61 A HN 0.631 nan 8.150 nan 0.000 0.448 62 P HA -0.107 nan 4.420 nan 0.000 0.230 62 P C 0.246 177.747 177.300 0.335 0.000 1.158 62 P CA 0.640 63.812 63.100 0.120 0.000 0.769 62 P CB -0.226 31.549 31.700 0.124 0.000 0.807 63 W N -0.161 121.144 121.300 0.008 0.000 3.290 63 W HA 0.189 4.849 4.660 0.000 0.000 0.287 63 W C 0.168 176.700 176.519 0.020 0.000 1.288 63 W CA -0.532 56.820 57.345 0.012 0.000 1.725 63 W CB -0.782 28.687 29.460 0.014 0.000 1.103 63 W HN -0.293 nan 8.180 nan 0.000 0.670 64 V N 2.540 122.586 119.914 0.220 0.000 2.370 64 V HA 0.283 4.403 4.120 0.000 0.000 0.283 64 V C 0.014 176.167 176.094 0.098 0.000 1.023 64 V CA -0.878 61.508 62.300 0.143 0.000 0.857 64 V CB 1.086 32.979 31.823 0.117 0.000 0.985 64 V HN -0.329 nan 8.190 nan 0.000 0.443 65 L N 5.509 126.779 121.223 0.078 0.000 2.399 65 L HA 0.578 4.918 4.340 0.000 0.000 0.265 65 L C -0.130 176.764 176.870 0.041 0.000 1.089 65 L CA -0.006 54.864 54.840 0.050 0.000 0.802 65 L CB 0.916 42.994 42.059 0.033 0.000 1.180 65 L HN 0.416 nan 8.230 nan 0.000 0.454 66 L N 2.230 123.470 121.223 0.029 0.000 2.346 66 L HA 0.676 5.016 4.340 0.000 0.000 0.274 66 L C -0.564 176.315 176.870 0.014 0.000 1.007 66 L CA -0.383 54.471 54.840 0.023 0.000 0.818 66 L CB 1.895 43.967 42.059 0.022 0.000 1.284 66 L HN 0.593 nan 8.230 nan 0.000 0.424 67 M N 1.557 121.165 119.600 0.014 0.000 2.267 67 M HA 0.263 4.743 4.480 0.000 0.000 0.289 67 M C 0.220 176.527 176.300 0.012 0.000 1.043 67 M CA -0.345 54.961 55.300 0.009 0.000 0.928 67 M CB 2.073 34.679 32.600 0.009 0.000 1.613 67 M HN 0.735 nan 8.290 nan 0.000 0.450 68 T N -0.804 113.756 114.554 0.011 0.000 3.015 68 T HA 0.237 4.587 4.350 0.000 0.000 0.250 68 T C -0.025 174.685 174.700 0.016 0.000 1.057 68 T CA 0.215 62.322 62.100 0.013 0.000 1.066 68 T CB 0.125 69.000 68.868 0.011 0.000 0.959 68 T HN 0.627 nan 8.240 nan 0.000 0.488 69 D N 0.913 121.324 120.400 0.020 0.000 2.763 69 D HA 0.315 4.955 4.640 0.000 0.000 0.235 69 D C 0.893 177.218 176.300 0.042 0.000 1.334 69 D CA -0.115 53.903 54.000 0.030 0.000 0.950 69 D CB 2.061 42.879 40.800 0.030 0.000 1.433 69 D HN 0.116 nan 8.370 nan 0.000 0.580 70 S N 1.389 117.123 115.700 0.056 0.000 2.436 70 S HA -0.043 4.427 4.470 0.000 0.000 0.228 70 S C 0.716 175.416 174.600 0.166 0.000 1.014 70 S CA 0.729 58.984 58.200 0.090 0.000 0.950 70 S CB -0.248 63.001 63.200 0.082 0.000 0.784 70 S HN 0.531 nan 8.310 nan 0.000 0.504 71 S N 0.644 116.415 115.700 0.118 0.000 3.682 71 S HA -0.049 4.421 4.470 0.000 0.000 0.354 71 S C 1.179 175.840 174.600 0.102 0.000 1.034 71 S CA 0.854 59.127 58.200 0.122 0.000 1.084 71 S CB -2.208 61.096 63.200 0.174 0.000 0.903 71 S HN 1.955 nan 8.310 nan 0.000 0.470 72 G N -1.268 107.567 108.800 0.059 0.000 2.245 72 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 72 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 72 G C 0.028 174.912 174.900 -0.026 0.000 0.985 72 G CA 0.529 45.623 45.100 -0.011 0.000 0.625 72 G HN 0.723 nan 8.290 nan 0.000 0.536 73 Y N 0.851 121.152 120.300 0.001 0.000 2.379 73 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 73 Y C 1.486 177.387 175.900 0.001 0.000 1.238 73 Y CA 0.031 58.131 58.100 0.001 0.000 1.405 73 Y CB 0.552 39.013 38.460 0.001 0.000 1.310 73 Y HN 0.103 nan 8.280 nan 0.000 0.569 74 R N 3.145 123.738 120.500 0.155 0.000 2.387 74 R HA 0.515 4.855 4.340 0.000 0.000 0.314 74 R C -1.245 175.116 176.300 0.101 0.000 0.958 74 R CA -0.639 55.516 56.100 0.091 0.000 0.846 74 R CB 1.008 31.337 30.300 0.048 0.000 1.147 74 R HN 0.563 nan 8.270 nan 0.000 0.447 75 L N 1.195 122.459 121.223 0.069 0.000 2.344 75 L HA 0.280 4.620 4.340 0.000 0.000 0.272 75 L C 1.532 178.421 176.870 0.031 0.000 1.035 75 L CA -0.354 54.514 54.840 0.047 0.000 0.807 75 L CB 1.990 44.066 42.059 0.029 0.000 1.237 75 L HN 0.745 nan 8.230 nan 0.000 0.442 76 S N 0.430 116.143 115.700 0.022 0.000 2.461 76 S HA 0.043 4.513 4.470 0.000 0.000 0.228 76 S C 0.927 175.533 174.600 0.009 0.000 1.005 76 S CA 0.143 58.351 58.200 0.014 0.000 0.942 76 S CB -0.109 63.096 63.200 0.008 0.000 0.776 76 S HN 0.642 nan 8.310 nan 0.000 0.514 77 A N 2.496 125.322 122.820 0.009 0.000 2.522 77 A HA 0.332 4.652 4.320 0.000 0.000 0.256 77 A C 1.345 178.937 177.584 0.013 0.000 1.086 77 A CA -0.466 51.577 52.037 0.010 0.000 0.763 77 A CB 0.142 19.149 19.000 0.012 0.000 1.024 77 A HN 0.282 nan 8.150 nan 0.000 0.502 78 R N 1.448 121.955 120.500 0.012 0.000 2.189 78 R HA -0.012 4.328 4.340 0.000 0.000 0.218 78 R C -0.447 175.859 176.300 0.010 0.000 1.074 78 R CA 0.673 56.780 56.100 0.011 0.000 0.991 78 R CB -0.154 30.152 30.300 0.011 0.000 0.883 78 R HN 0.729 nan 8.270 nan 0.000 0.457 79 N N 0.805 119.514 118.700 0.015 0.000 2.511 79 N HA 0.302 5.043 4.740 0.000 0.000 0.249 79 N C -0.735 174.781 175.510 0.009 0.000 0.971 79 N CA -0.147 52.909 53.050 0.010 0.000 0.938 79 N CB 1.834 40.336 38.487 0.026 0.000 1.131 79 N HN -0.022 nan 8.380 nan 0.000 0.505 80 I N 3.063 123.631 120.570 -0.004 0.000 2.439 80 I HA 0.338 4.508 4.170 0.000 0.000 0.283 80 I C -0.693 175.413 176.117 -0.018 0.000 1.023 80 I CA -0.455 60.844 61.300 -0.002 0.000 1.100 80 I CB 1.556 39.559 38.000 0.005 0.000 1.238 80 I HN 0.164 nan 8.210 nan 0.000 0.445 81 L N 6.073 127.283 121.223 -0.022 0.000 2.342 81 L HA 0.511 4.851 4.340 0.000 0.000 0.276 81 L C -0.336 176.518 176.870 -0.026 0.000 0.997 81 L CA -0.359 54.454 54.840 -0.045 0.000 0.838 81 L CB 1.922 43.931 42.059 -0.084 0.000 1.224 81 L HN 0.488 nan 8.230 nan 0.000 0.416 82 T N 1.887 116.427 114.554 -0.023 0.000 2.829 82 T HA 0.781 5.131 4.350 0.000 0.000 0.282 82 T C 0.332 175.025 174.700 -0.011 0.000 0.990 82 T CA -0.334 61.760 62.100 -0.011 0.000 1.028 82 T CB 2.045 70.908 68.868 -0.007 0.000 0.951 82 T HN 0.850 nan 8.240 nan 0.000 0.460 83 G N 1.494 110.292 108.800 -0.003 0.000 2.604 83 G HA2 0.594 4.554 3.960 0.000 0.000 0.242 83 G HA3 0.594 4.554 3.960 0.000 0.000 0.242 83 G C -1.334 173.569 174.900 0.004 0.000 1.208 83 G CA -0.579 44.521 45.100 -0.001 0.000 0.912 83 G HN 0.655 nan 8.290 nan 0.000 0.502 84 T N 0.424 114.982 114.554 0.007 0.000 2.861 84 T HA 0.532 4.882 4.350 0.000 0.000 0.287 84 T C -0.141 174.566 174.700 0.011 0.000 1.003 84 T CA -0.313 61.792 62.100 0.008 0.000 0.977 84 T CB 1.971 70.843 68.868 0.007 0.000 0.996 84 T HN 0.501 nan 8.240 nan 0.000 0.448 85 V N 4.020 123.940 119.914 0.011 0.000 2.540 85 V HA 0.060 4.180 4.120 0.000 0.000 0.297 85 V C 1.560 177.660 176.094 0.011 0.000 1.024 85 V CA 0.451 62.758 62.300 0.012 0.000 1.105 85 V CB 0.571 32.400 31.823 0.010 0.000 0.938 85 V HN 0.848 nan 8.190 nan 0.000 0.482 86 K N 3.147 123.554 120.400 0.012 0.000 2.102 86 K HA 0.080 4.400 4.320 0.000 0.000 0.206 86 K C 0.727 177.332 176.600 0.008 0.000 1.031 86 K CA 1.203 57.496 56.287 0.010 0.000 0.962 86 K CB 0.433 32.941 32.500 0.013 0.000 0.811 86 K HN 0.855 nan 8.250 nan 0.000 0.453 87 T N -1.215 113.344 114.554 0.008 0.000 2.903 87 T HA 0.592 4.942 4.350 0.000 0.000 0.299 87 T C -0.443 174.260 174.700 0.005 0.000 1.093 87 T CA -0.946 61.157 62.100 0.005 0.000 1.002 87 T CB 1.789 70.658 68.868 0.003 0.000 1.127 87 T HN 0.061 nan 8.240 nan 0.000 0.488 88 I N 1.680 122.251 120.570 0.003 0.000 2.478 88 I HA 0.401 4.571 4.170 0.000 0.000 0.287 88 I C -0.753 175.364 176.117 0.000 0.000 1.042 88 I CA -0.861 60.440 61.300 0.002 0.000 1.067 88 I CB 2.126 40.128 38.000 0.004 0.000 1.233 88 I HN 0.576 nan 8.210 nan 0.000 0.431 89 E N 5.105 125.304 120.200 -0.002 0.000 2.102 89 E HA 0.342 4.692 4.350 0.000 0.000 0.263 89 E C -0.761 175.837 176.600 -0.003 0.000 0.894 89 E CA -0.424 55.974 56.400 -0.003 0.000 0.746 89 E CB 2.005 31.701 29.700 -0.006 0.000 1.129 89 E HN 0.446 nan 8.360 nan 0.000 0.416 90 T N 1.448 116.001 114.554 -0.002 0.000 2.845 90 T HA 0.543 4.893 4.350 0.000 0.000 0.288 90 T C 0.647 175.346 174.700 -0.002 0.000 0.980 90 T CA -0.528 61.572 62.100 -0.001 0.000 1.071 90 T CB 1.647 70.515 68.868 0.000 0.000 0.941 90 T HN 0.473 nan 8.240 nan 0.000 0.487 91 G N 0.514 109.313 108.800 -0.001 0.000 2.940 91 G HA2 0.604 4.564 3.960 0.000 0.000 0.164 91 G HA3 0.604 4.564 3.960 0.000 0.000 0.164 91 G C 0.938 175.838 174.900 -0.001 0.000 1.326 91 G CA -0.092 45.007 45.100 -0.002 0.000 1.020 91 G HN 0.746 nan 8.290 nan 0.000 0.586 92 A N -1.459 121.361 122.820 -0.000 0.000 1.881 92 A HA 0.318 4.638 4.320 0.000 0.000 0.210 92 A C 2.095 179.680 177.584 0.002 0.000 1.239 92 A CA 2.554 54.591 52.037 0.001 0.000 0.629 92 A CB -0.570 18.430 19.000 0.000 0.000 0.906 92 A HN 1.262 nan 8.150 nan 0.000 0.460 93 V N -3.911 116.004 119.914 0.002 0.000 3.604 93 V HA 0.347 4.467 4.120 0.000 0.000 0.277 93 V C -0.029 176.068 176.094 0.005 0.000 1.399 93 V CA -0.332 61.970 62.300 0.004 0.000 1.034 93 V CB -0.416 31.410 31.823 0.005 0.000 0.824 93 V HN 0.303 nan 8.190 nan 0.000 0.439 94 N N 0.912 119.614 118.700 0.004 0.000 2.381 94 N HA 0.861 5.601 4.740 0.000 0.000 0.294 94 N C -0.873 174.638 175.510 0.003 0.000 1.216 94 N CA 0.369 53.422 53.050 0.005 0.000 0.803 94 N CB 2.410 40.900 38.487 0.005 0.000 1.372 94 N HN 0.495 nan 8.380 nan 0.000 0.500 95 A N 0.116 122.938 122.820 0.003 0.000 2.455 95 A HA 0.391 4.711 4.320 0.000 0.000 0.300 95 A C -0.945 176.639 177.584 0.001 0.000 1.040 95 A CA -0.624 51.414 52.037 0.002 0.000 0.697 95 A CB 1.411 20.413 19.000 0.003 0.000 1.265 95 A HN 0.649 nan 8.150 nan 0.000 0.407 96 E N 1.823 122.022 120.200 -0.003 0.000 2.146 96 E HA 0.532 4.882 4.350 0.000 0.000 0.282 96 E C -1.333 175.267 176.600 -0.000 0.000 0.989 96 E CA -0.370 56.027 56.400 -0.005 0.000 0.799 96 E CB 1.087 30.779 29.700 -0.013 0.000 1.088 96 E HN 0.397 nan 8.360 nan 0.000 0.397 97 V N 4.437 124.353 119.914 0.005 0.000 2.417 97 V HA 0.301 4.421 4.120 0.000 0.000 0.291 97 V C -0.068 176.034 176.094 0.013 0.000 1.024 97 V CA -0.616 61.690 62.300 0.010 0.000 0.861 97 V CB 1.802 33.633 31.823 0.013 0.000 0.985 97 V HN 0.732 nan 8.190 nan 0.000 0.436 98 T N 6.669 121.231 114.554 0.013 0.000 2.797 98 T HA 0.670 5.020 4.350 0.000 0.000 0.279 98 T C -0.343 174.372 174.700 0.025 0.000 0.991 98 T CA -0.308 61.804 62.100 0.021 0.000 0.979 98 T CB 0.958 69.835 68.868 0.015 0.000 0.943 98 T HN 0.345 nan 8.240 nan 0.000 0.444 99 L N 2.023 123.267 121.223 0.036 0.000 2.334 99 L HA 0.803 5.143 4.340 0.000 0.000 0.272 99 L C 0.255 177.146 176.870 0.035 0.000 1.020 99 L CA -1.344 53.514 54.840 0.031 0.000 0.812 99 L CB 1.440 43.517 42.059 0.031 0.000 1.264 99 L HN 0.636 nan 8.230 nan 0.000 0.439 100 A N 3.224 126.059 122.820 0.024 0.000 2.276 100 A HA 0.742 5.062 4.320 0.000 0.000 0.316 100 A C -0.370 177.222 177.584 0.013 0.000 1.229 100 A CA -0.429 51.621 52.037 0.022 0.000 0.851 100 A CB 0.574 19.584 19.000 0.016 0.000 1.165 100 A HN 0.648 nan 8.150 nan 0.000 0.513 101 L N 0.867 122.096 121.223 0.009 0.000 2.687 101 L HA 0.668 5.008 4.340 0.000 0.000 0.252 101 L C 1.262 178.125 176.870 -0.012 0.000 1.115 101 L CA -0.922 53.911 54.840 -0.012 0.000 0.893 101 L CB 0.379 42.414 42.059 -0.040 0.000 1.670 101 L HN 0.785 nan 8.230 nan 0.000 0.531 102 Q N -0.138 119.647 119.800 -0.024 0.000 2.286 102 Q HA 0.445 4.785 4.340 0.000 0.000 0.267 102 Q C 0.665 176.656 176.000 -0.015 0.000 1.028 102 Q CA 0.327 56.119 55.803 -0.018 0.000 0.901 102 Q CB 0.114 28.839 28.738 -0.022 0.000 1.183 102 Q HN 0.902 nan 8.270 nan 0.000 0.392 103 G N 0.248 109.045 108.800 -0.005 0.000 2.380 103 G HA2 0.260 4.220 3.960 0.000 0.000 0.197 103 G HA3 0.260 4.220 3.960 0.000 0.000 0.197 103 G C 1.219 176.125 174.900 0.009 0.000 1.001 103 G CA 0.908 46.009 45.100 0.002 0.000 0.668 103 G HN 2.383 nan 8.290 nan 0.000 0.483 104 G N -1.114 107.693 108.800 0.011 0.000 2.179 104 G HA2 0.037 3.997 3.960 0.000 0.000 0.220 104 G HA3 0.037 3.997 3.960 0.000 0.000 0.220 104 G C 0.493 175.410 174.900 0.027 0.000 0.990 104 G CA 1.236 46.345 45.100 0.016 0.000 0.646 104 G HN 1.756 nan 8.290 nan 0.000 0.517 105 T N 0.992 115.566 114.554 0.033 0.000 2.918 105 T HA 0.499 4.849 4.350 0.000 0.000 0.302 105 T C 0.292 175.039 174.700 0.079 0.000 1.045 105 T CA 0.414 62.551 62.100 0.063 0.000 1.114 105 T CB 0.574 69.477 68.868 0.058 0.000 0.965 105 T HN 0.368 nan 8.240 nan 0.000 0.540 106 E N 2.365 122.644 120.200 0.133 0.000 2.221 106 E HA 0.619 4.969 4.350 0.000 0.000 0.268 106 E C -0.743 176.006 176.600 0.249 0.000 0.933 106 E CA -0.818 55.663 56.400 0.135 0.000 0.809 106 E CB 2.481 32.232 29.700 0.085 0.000 1.190 106 E HN 0.542 nan 8.360 nan 0.000 0.406 107 I N 0.503 121.178 120.570 0.176 0.000 2.582 107 I HA 0.319 4.489 4.170 0.000 0.000 0.292 107 I C -1.218 174.966 176.117 0.111 0.000 1.066 107 I CA -0.168 61.274 61.300 0.237 0.000 1.053 107 I CB 2.127 40.277 38.000 0.249 0.000 1.241 107 I HN 0.375 nan 8.210 nan 0.000 0.421 108 T N 5.055 119.650 114.554 0.067 0.000 2.823 108 T HA 0.491 4.841 4.350 0.000 0.000 0.279 108 T C -0.771 173.941 174.700 0.021 0.000 0.998 108 T CA -0.498 61.615 62.100 0.022 0.000 0.994 108 T CB 1.456 70.313 68.868 -0.018 0.000 0.960 108 T HN 0.572 nan 8.240 nan 0.000 0.448 109 S N 2.178 117.890 115.700 0.020 0.000 2.542 109 S HA 0.736 5.206 4.470 0.000 0.000 0.293 109 S C -0.953 173.654 174.600 0.011 0.000 1.089 109 S CA -0.852 57.363 58.200 0.025 0.000 0.961 109 S CB 1.240 64.464 63.200 0.040 0.000 1.062 109 S HN 0.618 nan 8.310 nan 0.000 0.483 110 M N 5.421 125.029 119.600 0.012 0.000 2.101 110 M HA 0.610 5.090 4.480 0.000 0.000 0.340 110 M C -1.000 175.315 176.300 0.025 0.000 1.057 110 M CA -0.545 54.761 55.300 0.010 0.000 0.984 110 M CB 0.834 33.434 32.600 -0.001 0.000 1.560 110 M HN 0.590 nan 8.290 nan 0.000 0.435 111 V N 1.634 121.560 119.914 0.019 0.000 3.141 111 V HA 0.863 4.983 4.120 0.000 0.000 0.312 111 V C -0.063 176.039 176.094 0.015 0.000 1.157 111 V CA -0.661 61.651 62.300 0.021 0.000 1.041 111 V CB 1.397 33.231 31.823 0.019 0.000 1.071 111 V HN 0.856 nan 8.190 nan 0.000 0.441 112 T N -1.003 113.560 114.554 0.014 0.000 2.900 112 T HA 0.448 4.798 4.350 0.000 0.000 0.307 112 T C 1.301 176.006 174.700 0.008 0.000 1.065 112 T CA 0.403 62.509 62.100 0.010 0.000 1.105 112 T CB 0.926 69.799 68.868 0.009 0.000 0.979 112 T HN 1.576 nan 8.240 nan 0.000 0.544 113 K N 0.889 121.292 120.400 0.006 0.000 2.113 113 K HA -0.058 4.263 4.320 0.000 0.000 0.208 113 K C 2.614 179.216 176.600 0.005 0.000 1.047 113 K CA 2.382 58.672 56.287 0.005 0.000 0.928 113 K CB -1.956 30.546 32.500 0.004 0.000 0.716 113 K HN 0.983 nan 8.250 nan 0.000 0.446 114 E N 0.392 120.595 120.200 0.004 0.000 2.110 114 E HA 0.131 4.481 4.350 0.000 0.000 0.193 114 E C 2.493 179.095 176.600 0.004 0.000 0.988 114 E CA 1.706 58.108 56.400 0.004 0.000 0.804 114 E CB -0.950 28.751 29.700 0.003 0.000 0.745 114 E HN 0.897 nan 8.360 nan 0.000 0.458 115 A N 0.320 123.142 122.820 0.005 0.000 1.933 115 A HA 0.037 4.357 4.320 0.000 0.000 0.218 115 A C 2.726 180.313 177.584 0.005 0.000 1.175 115 A CA 1.642 53.682 52.037 0.005 0.000 0.628 115 A CB -0.518 18.485 19.000 0.007 0.000 0.814 115 A HN 0.443 nan 8.150 nan 0.000 0.444 116 V N -0.109 119.809 119.914 0.006 0.000 2.287 116 V HA -0.290 3.830 4.120 0.000 0.000 0.248 116 V C 3.061 179.158 176.094 0.005 0.000 1.053 116 V CA 2.093 64.397 62.300 0.006 0.000 1.027 116 V CB -1.238 30.588 31.823 0.006 0.000 0.646 116 V HN 0.635 nan 8.190 nan 0.000 0.447 117 A N -0.349 122.474 122.820 0.004 0.000 1.858 117 A HA -0.254 4.066 4.320 0.000 0.000 0.216 117 A C 2.150 179.737 177.584 0.004 0.000 1.190 117 A CA 1.941 53.980 52.037 0.004 0.000 0.617 117 A CB -0.599 18.403 19.000 0.003 0.000 0.827 117 A HN 0.615 nan 8.150 nan 0.000 0.443 118 E N -0.095 120.107 120.200 0.004 0.000 2.118 118 E HA -0.161 4.189 4.350 0.000 0.000 0.195 118 E C 1.746 178.349 176.600 0.004 0.000 0.992 118 E CA 1.300 57.702 56.400 0.003 0.000 0.804 118 E CB -0.296 29.405 29.700 0.002 0.000 0.741 118 E HN 0.633 nan 8.360 nan 0.000 0.458 119 L N -0.721 120.504 121.223 0.005 0.000 2.492 119 L HA 0.142 4.482 4.340 0.000 0.000 0.223 119 L C 1.358 178.232 176.870 0.006 0.000 1.132 119 L CA 0.401 55.245 54.840 0.006 0.000 0.850 119 L CB -0.294 41.769 42.059 0.006 0.000 0.966 119 L HN 0.284 nan 8.230 nan 0.000 0.454 120 G N 1.373 110.177 108.800 0.006 0.000 2.198 120 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 120 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 120 G C 0.122 175.026 174.900 0.006 0.000 1.042 120 G CA -0.172 44.932 45.100 0.006 0.000 0.791 120 G HN 0.245 nan 8.290 nan 0.000 0.502 121 L N -0.096 121.131 121.223 0.007 0.000 2.416 121 L HA 0.592 4.933 4.340 0.000 0.000 0.272 121 L C 0.852 177.726 176.870 0.006 0.000 1.161 121 L CA 0.467 55.311 54.840 0.007 0.000 0.845 121 L CB 0.851 42.915 42.059 0.008 0.000 1.119 121 L HN 0.575 nan 8.230 nan 0.000 0.464 122 K N 2.111 122.515 120.400 0.006 0.000 2.685 122 K HA 0.452 4.772 4.320 0.000 0.000 0.290 122 K C -3.119 173.484 176.600 0.006 0.000 1.018 122 K CA -1.786 54.504 56.287 0.006 0.000 0.860 122 K CB 1.029 33.532 32.500 0.005 0.000 1.498 122 K HN 0.032 nan 8.250 nan 0.000 0.390 123 P HA 0.031 nan 4.420 nan 0.000 0.262 123 P C 0.611 177.914 177.300 0.005 0.000 1.182 123 P CA 1.873 64.977 63.100 0.006 0.000 0.761 123 P CB 0.516 32.219 31.700 0.005 0.000 0.795 124 G N 1.879 110.682 108.800 0.006 0.000 2.217 124 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 124 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 124 G C 0.418 175.322 174.900 0.006 0.000 0.990 124 G CA -0.018 45.085 45.100 0.006 0.000 0.627 124 G HN 0.851 nan 8.290 nan 0.000 0.522 125 A N 0.616 123.440 122.820 0.006 0.000 2.401 125 A HA 0.696 5.016 4.320 0.000 0.000 0.259 125 A C 0.937 178.526 177.584 0.007 0.000 1.103 125 A CA 1.050 53.091 52.037 0.007 0.000 0.789 125 A CB 0.469 19.473 19.000 0.007 0.000 1.035 125 A HN 1.979 nan 8.150 nan 0.000 0.491 126 S N 1.475 117.180 115.700 0.007 0.000 2.565 126 S HA 0.713 5.183 4.470 0.000 0.000 0.274 126 S C -0.088 174.517 174.600 0.009 0.000 1.309 126 S CA 0.179 58.384 58.200 0.007 0.000 1.043 126 S CB 0.964 64.168 63.200 0.006 0.000 0.939 126 S HN 2.228 nan 8.310 nan 0.000 0.504 127 A N 2.502 125.327 122.820 0.009 0.000 2.601 127 A HA 0.736 5.056 4.320 0.000 0.000 0.291 127 A C -0.677 176.913 177.584 0.010 0.000 1.075 127 A CA -0.875 51.169 52.037 0.011 0.000 0.671 127 A CB 1.105 20.113 19.000 0.013 0.000 1.277 127 A HN 0.870 nan 8.150 nan 0.000 0.417 128 S N -0.242 115.465 115.700 0.012 0.000 2.536 128 S HA 0.776 5.247 4.470 0.000 0.000 0.298 128 S C -0.040 174.571 174.600 0.018 0.000 1.083 128 S CA 0.038 58.244 58.200 0.011 0.000 0.995 128 S CB 1.757 64.963 63.200 0.010 0.000 1.058 128 S HN 1.710 nan 8.310 nan 0.000 0.488 129 A N 2.064 124.896 122.820 0.019 0.000 2.309 129 A HA 0.722 5.042 4.320 0.000 0.000 0.298 129 A C -0.687 176.917 177.584 0.033 0.000 1.165 129 A CA -0.521 51.536 52.037 0.035 0.000 0.821 129 A CB 0.346 19.375 19.000 0.049 0.000 1.102 129 A HN 0.626 nan 8.150 nan 0.000 0.500 130 V N 4.014 123.953 119.914 0.042 0.000 2.444 130 V HA 0.454 4.574 4.120 0.000 0.000 0.294 130 V C -0.545 175.583 176.094 0.058 0.000 1.022 130 V CA -0.105 62.218 62.300 0.038 0.000 0.850 130 V CB 1.202 33.041 31.823 0.026 0.000 0.992 130 V HN 0.735 nan 8.190 nan 0.000 0.426 131 I N 4.077 124.683 120.570 0.059 0.000 2.478 131 I HA 0.443 4.614 4.170 0.000 0.000 0.287 131 I C -0.063 176.087 176.117 0.055 0.000 1.042 131 I CA -0.719 60.631 61.300 0.083 0.000 1.067 131 I CB 1.981 40.055 38.000 0.124 0.000 1.233 131 I HN 0.504 nan 8.210 nan 0.000 0.431 132 K N 3.715 124.137 120.400 0.036 0.000 2.382 132 K HA 0.309 4.629 4.320 0.000 0.000 0.275 132 K C 1.127 177.734 176.600 0.012 0.000 1.009 132 K CA 0.200 56.492 56.287 0.009 0.000 0.970 132 K CB 1.344 33.830 32.500 -0.023 0.000 0.934 132 K HN 0.795 nan 8.250 nan 0.000 0.479 133 A N 2.424 125.248 122.820 0.008 0.000 1.972 133 A HA -0.146 4.174 4.320 0.000 0.000 0.219 133 A C 1.763 179.348 177.584 0.002 0.000 1.169 133 A CA 1.980 54.025 52.037 0.014 0.000 0.635 133 A CB -0.633 18.372 19.000 0.009 0.000 0.810 133 A HN 0.839 nan 8.150 nan 0.000 0.446 134 S N -0.581 115.102 115.700 -0.028 0.000 2.603 134 S HA -0.033 4.437 4.470 0.000 0.000 0.229 134 S C 0.739 175.276 174.600 -0.106 0.000 0.972 134 S CA 0.906 59.071 58.200 -0.059 0.000 0.935 134 S CB -0.713 62.444 63.200 -0.073 0.000 0.769 134 S HN 0.707 nan 8.310 nan 0.000 0.536 135 N N 0.390 119.038 118.700 -0.086 0.000 2.214 135 N HA 0.254 4.994 4.740 0.000 0.000 0.214 135 N C -1.155 174.439 175.510 0.139 0.000 1.132 135 N CA -0.155 52.806 53.050 -0.149 0.000 0.856 135 N CB 1.093 39.489 38.487 -0.152 0.000 1.020 135 N HN 0.169 nan 8.380 nan 0.000 0.509 136 V N 1.847 121.831 119.914 0.117 0.000 2.384 136 V HA 0.385 4.506 4.120 0.000 0.000 0.287 136 V C -0.047 176.138 176.094 0.151 0.000 1.020 136 V CA -0.680 61.728 62.300 0.181 0.000 0.850 136 V CB 1.767 33.672 31.823 0.136 0.000 0.987 136 V HN 0.115 nan 8.190 nan 0.000 0.436 137 I N 5.630 126.316 120.570 0.193 0.000 2.353 137 I HA 0.410 4.580 4.170 0.000 0.000 0.293 137 I C -0.263 175.910 176.117 0.094 0.000 0.992 137 I CA -0.209 61.174 61.300 0.138 0.000 1.268 137 I CB 1.392 39.488 38.000 0.159 0.000 1.387 137 I HN 0.390 nan 8.210 nan 0.000 0.478 138 L N 5.162 126.426 121.223 0.069 0.000 2.352 138 L HA 0.786 5.126 4.340 0.000 0.000 0.269 138 L C 0.368 177.263 176.870 0.041 0.000 1.034 138 L CA -0.583 54.290 54.840 0.056 0.000 0.806 138 L CB 1.585 43.673 42.059 0.049 0.000 1.244 138 L HN 0.643 nan 8.230 nan 0.000 0.447 139 G N 0.397 109.218 108.800 0.034 0.000 2.620 139 G HA2 0.639 4.599 3.960 0.000 0.000 0.301 139 G HA3 0.639 4.599 3.960 0.000 0.000 0.301 139 G C -1.304 173.609 174.900 0.021 0.000 1.347 139 G CA -0.468 44.646 45.100 0.023 0.000 0.971 139 G HN 0.494 nan 8.290 nan 0.000 0.488 140 V N 0.106 120.030 119.914 0.017 0.000 2.680 140 V HA 0.897 5.017 4.120 0.000 0.000 0.309 140 V C -1.832 174.269 176.094 0.011 0.000 1.052 140 V CA -1.549 60.761 62.300 0.015 0.000 0.908 140 V CB 1.468 33.300 31.823 0.015 0.000 1.001 140 V HN 0.822 nan 8.190 nan 0.000 0.431 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.105 63.100 0.007 0.000 0.800 141 P CB 0.000 31.704 31.700 0.008 0.000 0.726