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 2dza_1_B DATA FIRST_RESID 15 DATA SEQUENCE RTLWLRDRAL DLDRVRLLGV LNLTPDSXXX XXXXXXXXXA LERAREMVAE DATA SEQUENCE GADILDLGAE STRPXXXPVP VEEEKRRLLP VLEAVLSLGV PVSVDTRKPE DATA SEQUENCE VAEEALKLGA HLLNDVTGLR DERMVALAAR HGVAAVVMHM PVPDPATMMA DATA SEQUENCE HARYRDVVAE VKAFLEAQAR RALSAGVPQV VLDPGFGFGK LLEHNLALLR DATA SEQUENCE RLDEIVALGH PVLVGLSRKR TIGELSGVED PAQRVHGSVA AHLFAVMKGV DATA SEQUENCE RLLRVHDVRA HREALGVWEA LY 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.327 176.300 0.045 0.000 0.893 15 R CA 0.000 56.120 56.100 0.033 0.000 0.921 15 R CB 0.000 30.318 30.300 0.031 0.000 0.687 16 T N 0.531 115.121 114.554 0.059 0.000 2.883 16 T HA 0.702 5.054 4.350 0.002 0.000 0.296 16 T C -1.604 173.157 174.700 0.101 0.000 1.117 16 T CA -0.890 61.257 62.100 0.078 0.000 1.006 16 T CB 1.579 70.505 68.868 0.096 0.000 1.191 16 T HN 0.392 nan 8.240 nan 0.000 0.508 17 L N 1.951 123.239 121.223 0.108 0.000 2.325 17 L HA 0.544 4.885 4.340 0.002 0.000 0.281 17 L C -0.666 176.313 176.870 0.182 0.000 1.004 17 L CA -0.890 54.024 54.840 0.124 0.000 0.823 17 L CB 1.390 43.487 42.059 0.063 0.000 1.236 17 L HN 0.880 nan 8.230 nan 0.000 0.415 18 W N 7.661 128.976 121.300 0.025 0.000 2.304 18 W HA 0.318 4.980 4.660 0.003 0.000 0.313 18 W C -1.205 175.340 176.519 0.043 0.000 1.323 18 W CA -0.637 56.727 57.345 0.031 0.000 1.223 18 W CB 1.050 30.528 29.460 0.029 0.000 1.237 18 W HN 0.495 nan 8.180 nan 0.000 0.535 19 L N 8.941 129.746 121.223 -0.696 0.000 2.825 19 L HA 0.171 4.512 4.340 0.002 0.000 0.236 19 L C 1.346 177.775 176.870 -0.736 0.000 1.301 19 L CA -0.280 54.247 54.840 -0.522 0.000 0.977 19 L CB 0.163 42.058 42.059 -0.274 0.000 1.300 19 L HN 0.753 nan 8.230 nan 0.000 0.486 20 R N 1.387 121.254 120.500 -1.055 0.000 1.732 20 R HA -0.300 4.042 4.340 0.002 0.000 0.091 20 R C 0.456 176.437 176.300 -0.532 0.000 0.933 20 R CA 2.714 58.484 56.100 -0.550 0.000 1.938 20 R CB -0.823 29.319 30.300 -0.263 0.000 0.530 20 R HN 0.766 nan 8.270 nan 0.000 0.704 21 D N -0.548 119.477 120.400 -0.625 0.000 2.562 21 D HA 0.170 4.812 4.640 0.002 0.000 0.246 21 D C -0.013 176.091 176.300 -0.326 0.000 1.347 21 D CA -0.159 53.663 54.000 -0.297 0.000 0.800 21 D CB 0.245 41.002 40.800 -0.072 0.000 1.111 21 D HN 0.614 nan 8.370 nan 0.000 0.508 22 R N -0.881 119.227 120.500 -0.654 0.000 2.710 22 R HA 0.827 5.168 4.340 0.002 0.000 0.270 22 R C -1.833 174.281 176.300 -0.310 0.000 1.021 22 R CA -1.237 54.688 56.100 -0.292 0.000 0.889 22 R CB 1.237 31.444 30.300 -0.155 0.000 1.243 22 R HN -0.041 nan 8.270 nan 0.000 0.464 23 A N 2.089 124.915 122.820 0.009 0.000 2.331 23 A HA 0.598 4.920 4.320 0.002 0.000 0.320 23 A C -1.371 176.241 177.584 0.048 0.000 1.138 23 A CA -0.785 51.327 52.037 0.124 0.000 0.790 23 A CB 1.422 20.585 19.000 0.271 0.000 1.206 23 A HN 0.552 nan 8.150 nan 0.000 0.470 24 L N 2.538 123.781 121.223 0.033 0.000 2.272 24 L HA 0.408 4.749 4.340 0.002 0.000 0.289 24 L C -0.716 176.175 176.870 0.036 0.000 1.032 24 L CA -0.244 54.603 54.840 0.012 0.000 0.810 24 L CB 1.089 43.137 42.059 -0.019 0.000 1.205 24 L HN 0.626 nan 8.230 nan 0.000 0.422 25 D N 5.317 125.736 120.400 0.032 0.000 2.390 25 D HA 0.129 4.771 4.640 0.002 0.000 0.249 25 D C 0.565 176.884 176.300 0.031 0.000 1.144 25 D CA 0.247 54.268 54.000 0.036 0.000 0.880 25 D CB 1.552 42.371 40.800 0.032 0.000 1.182 25 D HN 0.552 nan 8.370 nan 0.000 0.451 26 L N 2.197 123.441 121.223 0.035 0.000 2.848 26 L HA 0.026 4.368 4.340 0.002 0.000 0.240 26 L C 1.609 178.501 176.870 0.036 0.000 1.232 26 L CA -0.181 54.679 54.840 0.033 0.000 1.031 26 L CB -0.003 42.077 42.059 0.036 0.000 1.338 26 L HN 0.341 nan 8.230 nan 0.000 0.509 27 D N 1.288 121.710 120.400 0.035 0.000 2.371 27 D HA -0.132 4.510 4.640 0.002 0.000 0.221 27 D C 0.805 177.132 176.300 0.045 0.000 0.986 27 D CA 0.256 54.279 54.000 0.039 0.000 0.899 27 D CB 0.314 41.135 40.800 0.034 0.000 0.902 27 D HN 0.450 nan 8.370 nan 0.000 0.530 28 R N -0.825 119.700 120.500 0.042 0.000 2.774 28 R HA 0.467 4.809 4.340 0.002 0.000 0.272 28 R C -1.273 175.051 176.300 0.040 0.000 1.000 28 R CA -0.937 55.193 56.100 0.050 0.000 0.906 28 R CB 1.278 31.606 30.300 0.047 0.000 1.227 28 R HN -0.203 nan 8.270 nan 0.000 0.468 29 V N 3.092 123.034 119.914 0.047 0.000 2.599 29 V HA 0.127 4.249 4.120 0.002 0.000 0.300 29 V C 0.273 176.371 176.094 0.008 0.000 1.034 29 V CA 0.152 62.466 62.300 0.024 0.000 1.115 29 V CB 0.250 32.091 31.823 0.029 0.000 0.934 29 V HN 0.581 nan 8.190 nan 0.000 0.485 30 R N 5.067 125.559 120.500 -0.013 0.000 2.532 30 R HA 0.633 4.974 4.340 0.002 0.000 0.295 30 R C -0.827 175.439 176.300 -0.057 0.000 0.968 30 R CA -0.694 55.389 56.100 -0.027 0.000 0.916 30 R CB 1.529 31.814 30.300 -0.026 0.000 1.124 30 R HN 0.576 nan 8.270 nan 0.000 0.463 31 L N 3.508 124.694 121.223 -0.063 0.000 2.307 31 L HA 0.465 4.806 4.340 0.002 0.000 0.284 31 L C -0.485 176.325 176.870 -0.099 0.000 1.023 31 L CA -1.114 53.666 54.840 -0.099 0.000 0.810 31 L CB 1.218 43.227 42.059 -0.083 0.000 1.231 31 L HN 0.195 nan 8.230 nan 0.000 0.423 32 L N 2.934 124.082 121.223 -0.124 0.000 2.262 32 L HA 0.450 4.791 4.340 0.002 0.000 0.288 32 L C 0.688 177.484 176.870 -0.124 0.000 1.035 32 L CA 0.136 54.912 54.840 -0.108 0.000 0.820 32 L CB 1.352 43.351 42.059 -0.100 0.000 1.204 32 L HN 0.599 nan 8.230 nan 0.000 0.424 33 G N 3.479 112.221 108.800 -0.096 0.000 2.351 33 G HA2 0.418 4.380 3.960 0.002 0.000 0.287 33 G HA3 0.418 4.380 3.960 0.002 0.000 0.287 33 G C -0.184 174.662 174.900 -0.089 0.000 1.159 33 G CA -0.355 44.691 45.100 -0.089 0.000 0.929 33 G HN 0.323 nan 8.290 nan 0.000 0.435 34 V N 3.622 123.454 119.914 -0.136 0.000 2.508 34 V HA 0.174 4.296 4.120 0.002 0.000 0.281 34 V C 0.185 176.265 176.094 -0.022 0.000 1.041 34 V CA -0.233 61.992 62.300 -0.126 0.000 1.016 34 V CB 1.203 32.830 31.823 -0.328 0.000 0.984 34 V HN 0.582 nan 8.190 nan 0.000 0.478 35 L N 5.962 127.185 121.223 -0.000 0.000 2.462 35 L HA 0.509 4.851 4.340 0.002 0.000 0.255 35 L C -0.282 176.608 176.870 0.033 0.000 1.076 35 L CA -0.299 54.556 54.840 0.024 0.000 0.920 35 L CB 1.004 43.069 42.059 0.010 0.000 1.214 35 L HN 0.659 nan 8.230 nan 0.000 0.472 36 N N 3.613 122.349 118.700 0.059 0.000 2.497 36 N HA 0.170 4.912 4.740 0.002 0.000 0.268 36 N C -0.008 175.526 175.510 0.040 0.000 1.171 36 N CA 0.281 53.367 53.050 0.061 0.000 0.948 36 N CB 0.702 39.242 38.487 0.087 0.000 1.069 36 N HN 0.701 nan 8.380 nan 0.000 0.460 37 L N 2.044 123.287 121.223 0.033 0.000 3.017 37 L HA 0.197 4.539 4.340 0.002 0.000 0.255 37 L C 0.539 177.422 176.870 0.022 0.000 1.247 37 L CA -0.280 54.574 54.840 0.024 0.000 1.038 37 L CB -0.410 41.660 42.059 0.018 0.000 1.380 37 L HN 0.617 nan 8.230 nan 0.000 0.548 38 T N -5.030 109.539 114.554 0.026 0.000 2.948 38 T HA 0.492 4.843 4.350 0.002 0.000 0.285 38 T C -1.544 173.166 174.700 0.017 0.000 1.019 38 T CA -1.491 60.622 62.100 0.022 0.000 1.013 38 T CB 1.817 70.701 68.868 0.027 0.000 1.117 38 T HN -0.197 nan 8.240 nan 0.000 0.533 39 P HA 0.047 nan 4.420 nan 0.000 0.205 39 P C -0.039 177.264 177.300 0.005 0.000 1.181 39 P CA 0.969 64.074 63.100 0.008 0.000 0.933 39 P CB -0.018 31.686 31.700 0.006 0.000 0.775 40 D N -1.227 119.175 120.400 0.003 0.000 2.252 40 D HA 0.449 5.091 4.640 0.002 0.000 0.245 40 D C -0.125 176.172 176.300 -0.005 0.000 1.009 40 D CA -0.026 53.973 54.000 -0.003 0.000 0.870 40 D CB 1.968 42.765 40.800 -0.004 0.000 1.251 40 D HN 0.154 nan 8.370 nan 0.000 0.460 55 L N 1.089 122.316 121.223 0.006 0.000 2.042 55 L HA -0.099 4.243 4.340 0.002 0.000 0.210 55 L C 2.253 179.125 176.870 0.004 0.000 1.076 55 L CA 2.963 57.805 54.840 0.005 0.000 0.749 55 L CB -0.492 41.570 42.059 0.004 0.000 0.893 55 L HN 0.608 nan 8.230 nan 0.000 0.432 56 E N -0.218 119.985 120.200 0.005 0.000 2.051 56 E HA -0.268 4.083 4.350 0.002 0.000 0.192 56 E C 2.397 179.001 176.600 0.007 0.000 0.991 56 E CA 1.454 57.857 56.400 0.006 0.000 0.799 56 E CB -0.215 29.489 29.700 0.006 0.000 0.748 56 E HN 0.306 nan 8.360 nan 0.000 0.449 57 R N 0.389 120.894 120.500 0.009 0.000 2.090 57 R HA 0.114 4.455 4.340 0.002 0.000 0.228 57 R C 2.076 178.381 176.300 0.008 0.000 1.110 57 R CA 1.707 57.814 56.100 0.011 0.000 0.973 57 R CB -0.933 29.376 30.300 0.016 0.000 0.869 57 R HN 0.163 nan 8.270 nan 0.000 0.440 58 A N 0.855 123.678 122.820 0.005 0.000 1.902 58 A HA -0.141 4.181 4.320 0.002 0.000 0.217 58 A C 2.179 179.761 177.584 -0.003 0.000 1.181 58 A CA 1.593 53.630 52.037 -0.001 0.000 0.623 58 A CB -0.475 18.524 19.000 -0.002 0.000 0.818 58 A HN 0.400 nan 8.150 nan 0.000 0.443 59 R N -0.776 119.723 120.500 -0.001 0.000 2.120 59 R HA -0.135 4.207 4.340 0.002 0.000 0.234 59 R C 2.245 178.545 176.300 0.000 0.000 1.123 59 R CA 1.422 57.521 56.100 -0.002 0.000 0.975 59 R CB -0.240 30.061 30.300 0.001 0.000 0.866 59 R HN 0.779 nan 8.270 nan 0.000 0.446 60 E N 0.706 120.908 120.200 0.004 0.000 2.072 60 E HA -0.148 4.204 4.350 0.002 0.000 0.191 60 E C 1.993 178.598 176.600 0.007 0.000 0.985 60 E CA 0.960 57.364 56.400 0.007 0.000 0.801 60 E CB 0.111 29.817 29.700 0.010 0.000 0.750 60 E HN 0.246 nan 8.360 nan 0.000 0.452 61 M N 0.106 119.709 119.600 0.005 0.000 2.159 61 M HA -0.150 4.332 4.480 0.002 0.000 0.263 61 M C 2.306 178.603 176.300 -0.005 0.000 1.063 61 M CA 0.887 56.188 55.300 0.002 0.000 1.110 61 M CB -0.022 32.576 32.600 -0.004 0.000 1.374 61 M HN 0.081 nan 8.290 nan 0.000 0.411 62 V N 0.509 120.417 119.914 -0.009 0.000 2.343 62 V HA -0.247 3.875 4.120 0.002 0.000 0.247 62 V C 2.643 178.733 176.094 -0.007 0.000 1.051 62 V CA 2.040 64.331 62.300 -0.014 0.000 1.036 62 V CB -1.186 30.627 31.823 -0.017 0.000 0.654 62 V HN 0.518 nan 8.190 nan 0.000 0.451 63 A N -0.537 122.282 122.820 -0.002 0.000 1.972 63 A HA -0.218 4.103 4.320 0.002 0.000 0.219 63 A C 2.110 179.698 177.584 0.007 0.000 1.169 63 A CA 1.679 53.718 52.037 0.003 0.000 0.635 63 A CB -0.420 18.583 19.000 0.005 0.000 0.810 63 A HN 0.642 nan 8.150 nan 0.000 0.446 64 E N -1.812 118.394 120.200 0.010 0.000 2.427 64 E HA 0.192 4.544 4.350 0.002 0.000 0.196 64 E C 1.070 177.681 176.600 0.018 0.000 1.028 64 E CA 0.374 56.784 56.400 0.017 0.000 0.864 64 E CB -0.037 29.677 29.700 0.023 0.000 0.813 64 E HN 0.750 nan 8.360 nan 0.000 0.514 65 G N 0.784 109.589 108.800 0.008 0.000 2.164 65 G HA2 -0.168 3.793 3.960 0.002 0.000 0.154 65 G HA3 -0.168 3.793 3.960 0.002 0.000 0.154 65 G C 0.212 175.109 174.900 -0.005 0.000 1.014 65 G CA -0.217 44.887 45.100 0.006 0.000 0.683 65 G HN 0.380 nan 8.290 nan 0.000 0.500 66 A N 0.332 123.143 122.820 -0.015 0.000 2.477 66 A HA 0.545 4.866 4.320 0.002 0.000 0.246 66 A C 1.089 178.648 177.584 -0.042 0.000 1.078 66 A CA 0.834 52.851 52.037 -0.032 0.000 0.770 66 A CB 0.300 19.278 19.000 -0.037 0.000 1.011 66 A HN 0.237 nan 8.150 nan 0.000 0.494 67 D N 1.165 121.534 120.400 -0.051 0.000 2.301 67 D HA 0.167 4.808 4.640 0.002 0.000 0.206 67 D C 0.190 176.439 176.300 -0.085 0.000 0.979 67 D CA 1.194 55.158 54.000 -0.060 0.000 0.874 67 D CB 0.317 41.086 40.800 -0.051 0.000 0.968 67 D HN 0.562 nan 8.370 nan 0.000 0.510 68 I N 0.953 121.473 120.570 -0.084 0.000 2.802 68 I HA 0.248 4.420 4.170 0.002 0.000 0.298 68 I C -0.960 175.109 176.117 -0.079 0.000 1.176 68 I CA -0.731 60.511 61.300 -0.097 0.000 1.025 68 I CB 3.020 40.966 38.000 -0.090 0.000 1.243 68 I HN -0.326 nan 8.210 nan 0.000 0.424 69 L N 3.743 124.921 121.223 -0.074 0.000 2.287 69 L HA 0.399 4.741 4.340 0.002 0.000 0.287 69 L C -0.889 175.956 176.870 -0.042 0.000 1.022 69 L CA -0.391 54.417 54.840 -0.053 0.000 0.814 69 L CB 1.416 43.451 42.059 -0.041 0.000 1.217 69 L HN 0.517 nan 8.230 nan 0.000 0.420 70 D N 3.917 124.291 120.400 -0.044 0.000 2.412 70 D HA 0.438 5.080 4.640 0.002 0.000 0.224 70 D C -0.976 175.312 176.300 -0.020 0.000 1.093 70 D CA -0.298 53.681 54.000 -0.034 0.000 0.850 70 D CB 0.886 41.657 40.800 -0.048 0.000 1.046 70 D HN 0.103 nan 8.370 nan 0.000 0.507 71 L N 3.383 124.601 121.223 -0.008 0.000 2.289 71 L HA 0.723 5.065 4.340 0.002 0.000 0.285 71 L C 0.821 177.694 176.870 0.006 0.000 1.049 71 L CA -0.409 54.432 54.840 0.002 0.000 0.804 71 L CB 1.839 43.900 42.059 0.004 0.000 1.195 71 L HN 0.479 nan 8.230 nan 0.000 0.428 72 G N 1.091 109.900 108.800 0.016 0.000 2.617 72 G HA2 0.616 4.578 3.960 0.002 0.000 0.306 72 G HA3 0.616 4.578 3.960 0.002 0.000 0.306 72 G C -0.179 174.736 174.900 0.024 0.000 1.360 72 G CA 0.092 45.205 45.100 0.022 0.000 0.983 72 G HN 0.728 nan 8.290 nan 0.000 0.496 73 A N 1.382 124.214 122.820 0.020 0.000 2.324 73 A HA 0.499 4.821 4.320 0.002 0.000 0.220 73 A C 0.609 178.206 177.584 0.022 0.000 1.209 73 A CA 0.272 52.320 52.037 0.019 0.000 0.918 73 A CB 0.270 19.277 19.000 0.012 0.000 0.959 73 A HN 0.561 nan 8.150 nan 0.000 0.507 74 E N 0.552 120.768 120.200 0.027 0.000 2.191 74 E HA 0.430 4.781 4.350 0.002 0.000 0.263 74 E C -0.811 175.816 176.600 0.045 0.000 0.881 74 E CA -0.414 56.004 56.400 0.030 0.000 0.757 74 E CB 1.250 30.965 29.700 0.025 0.000 1.147 74 E HN 0.099 nan 8.360 nan 0.000 0.414 75 S N 2.604 118.331 115.700 0.044 0.000 2.516 75 S HA 0.026 4.497 4.470 0.002 0.000 0.282 75 S C 0.854 175.497 174.600 0.072 0.000 1.286 75 S CA 0.287 58.520 58.200 0.055 0.000 1.066 75 S CB 0.494 63.717 63.200 0.038 0.000 0.884 75 S HN 0.631 nan 8.310 nan 0.000 0.491 76 T N 2.248 116.869 114.554 0.111 0.000 3.145 76 T HA 0.275 4.626 4.350 0.002 0.000 0.255 76 T C 0.524 175.285 174.700 0.103 0.000 1.039 76 T CA -0.528 61.674 62.100 0.170 0.000 0.928 76 T CB -0.093 68.969 68.868 0.323 0.000 1.029 76 T HN 0.581 nan 8.240 nan 0.000 0.554 77 R N 3.394 123.911 120.500 0.028 0.000 2.697 77 R HA 0.232 4.573 4.340 0.002 0.000 0.265 77 R C -2.008 174.260 176.300 -0.054 0.000 1.009 77 R CA -1.047 55.024 56.100 -0.048 0.000 1.099 77 R CB 0.051 30.337 30.300 -0.022 0.000 0.965 77 R HN 0.204 nan 8.270 nan 0.000 0.428 83 V N -0.030 119.894 119.914 0.017 0.000 2.397 83 V HA 0.440 4.561 4.120 0.002 0.000 0.262 83 V C -2.279 173.824 176.094 0.016 0.000 1.047 83 V CA -1.342 60.967 62.300 0.014 0.000 1.003 83 V CB -0.077 31.753 31.823 0.012 0.000 1.037 83 V HN 0.063 nan 8.190 nan 0.000 0.480 84 P HA 0.373 nan 4.420 nan 0.000 0.271 84 P C -0.638 176.668 177.300 0.010 0.000 1.220 84 P CA -0.082 63.025 63.100 0.012 0.000 0.768 84 P CB 1.176 32.881 31.700 0.009 0.000 0.848 85 V N 3.643 123.562 119.914 0.010 0.000 2.380 85 V HA 0.146 4.268 4.120 0.002 0.000 0.286 85 V C 1.047 177.145 176.094 0.006 0.000 1.015 85 V CA -0.393 61.911 62.300 0.008 0.000 0.834 85 V CB 1.495 33.324 31.823 0.009 0.000 1.009 85 V HN 0.428 nan 8.190 nan 0.000 0.428 86 E N 2.674 122.876 120.200 0.004 0.000 2.072 86 E HA -0.098 4.254 4.350 0.002 0.000 0.190 86 E C 1.075 177.676 176.600 0.002 0.000 0.982 86 E CA 0.908 57.309 56.400 0.002 0.000 0.803 86 E CB 0.439 30.140 29.700 0.002 0.000 0.755 86 E HN 0.847 nan 8.360 nan 0.000 0.453 87 E N 1.483 121.684 120.200 0.002 0.000 2.731 87 E HA 0.021 4.373 4.350 0.002 0.000 0.220 87 E C 0.305 176.906 176.600 0.002 0.000 1.087 87 E CA -0.103 56.298 56.400 0.001 0.000 1.020 87 E CB 0.043 29.744 29.700 0.002 0.000 1.339 87 E HN 0.112 nan 8.360 nan 0.000 0.444 88 E N 2.129 122.331 120.200 0.002 0.000 2.494 88 E HA -0.042 4.309 4.350 0.002 0.000 0.193 88 E C 0.837 177.438 176.600 0.002 0.000 1.074 88 E CA -0.036 56.366 56.400 0.003 0.000 0.867 88 E CB 0.218 29.921 29.700 0.005 0.000 0.924 88 E HN 0.268 nan 8.360 nan 0.000 0.502 89 K N 1.353 121.753 120.400 0.000 0.000 2.057 89 K HA -0.154 4.168 4.320 0.002 0.000 0.207 89 K C 2.341 178.941 176.600 0.001 0.000 1.049 89 K CA 1.892 58.178 56.287 -0.001 0.000 0.931 89 K CB -0.100 32.399 32.500 -0.001 0.000 0.714 89 K HN 0.241 nan 8.250 nan 0.000 0.440 90 R N 0.340 120.841 120.500 0.002 0.000 2.235 90 R HA -0.011 4.331 4.340 0.002 0.000 0.213 90 R C 1.974 178.277 176.300 0.004 0.000 1.059 90 R CA 0.801 56.902 56.100 0.003 0.000 0.997 90 R CB -0.153 30.149 30.300 0.003 0.000 0.884 90 R HN 0.053 nan 8.270 nan 0.000 0.462 91 R N 0.409 120.911 120.500 0.004 0.000 2.062 91 R HA -0.020 4.321 4.340 0.002 0.000 0.229 91 R C 2.096 178.400 176.300 0.006 0.000 1.128 91 R CA 1.296 57.400 56.100 0.006 0.000 0.960 91 R CB -0.164 30.141 30.300 0.007 0.000 0.855 91 R HN 0.227 nan 8.270 nan 0.000 0.432 92 L N 0.374 121.600 121.223 0.005 0.000 2.185 92 L HA 0.047 4.388 4.340 0.002 0.000 0.198 92 L C 1.922 178.794 176.870 0.003 0.000 1.079 92 L CA 1.229 56.072 54.840 0.004 0.000 0.780 92 L CB -0.469 41.591 42.059 0.002 0.000 0.955 92 L HN 0.067 nan 8.230 nan 0.000 0.462 93 L N 0.328 121.552 121.223 0.001 0.000 2.051 93 L HA -0.186 4.155 4.340 0.002 0.000 0.214 93 L C -0.210 176.662 176.870 0.002 0.000 1.076 93 L CA 1.614 56.454 54.840 0.000 0.000 0.758 93 L CB -2.237 39.821 42.059 -0.001 0.000 0.890 93 L HN 0.307 nan 8.230 nan 0.000 0.433 94 P HA -0.121 nan 4.420 nan 0.000 0.214 94 P C 2.001 179.304 177.300 0.005 0.000 1.163 94 P CA 1.185 64.288 63.100 0.004 0.000 0.883 94 P CB -0.020 31.682 31.700 0.004 0.000 0.788 95 V N -0.279 119.638 119.914 0.006 0.000 2.343 95 V HA -0.220 3.901 4.120 0.002 0.000 0.247 95 V C 2.502 178.600 176.094 0.007 0.000 1.051 95 V CA 1.558 63.862 62.300 0.007 0.000 1.036 95 V CB -1.396 30.432 31.823 0.007 0.000 0.654 95 V HN 0.025 nan 8.190 nan 0.000 0.451 96 L N 0.574 121.801 121.223 0.007 0.000 1.971 96 L HA -0.244 4.097 4.340 0.002 0.000 0.215 96 L C 2.479 179.356 176.870 0.011 0.000 1.072 96 L CA 2.549 57.394 54.840 0.009 0.000 0.758 96 L CB -0.869 41.194 42.059 0.006 0.000 0.889 96 L HN 0.440 nan 8.230 nan 0.000 0.433 97 E N -0.914 119.291 120.200 0.008 0.000 2.097 97 E HA -0.290 4.062 4.350 0.002 0.000 0.196 97 E C 2.030 178.636 176.600 0.010 0.000 1.000 97 E CA 1.367 57.772 56.400 0.009 0.000 0.804 97 E CB -0.217 29.486 29.700 0.006 0.000 0.740 97 E HN 0.669 nan 8.360 nan 0.000 0.454 98 A N 0.290 123.115 122.820 0.009 0.000 1.858 98 A HA -0.143 4.179 4.320 0.002 0.000 0.216 98 A C 2.414 180.003 177.584 0.009 0.000 1.190 98 A CA 1.524 53.565 52.037 0.008 0.000 0.617 98 A CB -0.731 18.273 19.000 0.006 0.000 0.827 98 A HN 0.216 nan 8.150 nan 0.000 0.443 99 V N 0.243 120.163 119.914 0.009 0.000 2.407 99 V HA -0.249 3.873 4.120 0.002 0.000 0.248 99 V C 2.469 178.571 176.094 0.013 0.000 1.055 99 V CA 1.817 64.122 62.300 0.008 0.000 1.049 99 V CB -0.800 31.027 31.823 0.006 0.000 0.662 99 V HN 0.552 nan 8.190 nan 0.000 0.455 100 L N 0.975 122.213 121.223 0.025 0.000 2.353 100 L HA -0.126 4.216 4.340 0.002 0.000 0.220 100 L C 2.484 179.374 176.870 0.034 0.000 1.133 100 L CA 1.510 56.378 54.840 0.046 0.000 0.798 100 L CB -0.535 41.556 42.059 0.054 0.000 0.922 100 L HN 0.574 nan 8.230 nan 0.000 0.445 101 S N -0.760 114.952 115.700 0.019 0.000 2.561 101 S HA -0.016 4.456 4.470 0.002 0.000 0.225 101 S C 1.672 176.277 174.600 0.007 0.000 0.977 101 S CA 0.286 58.494 58.200 0.013 0.000 0.926 101 S CB -0.280 62.925 63.200 0.009 0.000 0.769 101 S HN 0.435 nan 8.310 nan 0.000 0.533 102 L N 0.667 121.892 121.223 0.003 0.000 2.395 102 L HA 0.249 4.591 4.340 0.002 0.000 0.218 102 L C 2.103 178.966 176.870 -0.013 0.000 1.130 102 L CA 0.561 55.397 54.840 -0.006 0.000 0.826 102 L CB -0.890 41.162 42.059 -0.011 0.000 0.941 102 L HN 0.601 nan 8.230 nan 0.000 0.451 103 G N 0.076 108.870 108.800 -0.009 0.000 2.176 103 G HA2 -0.242 3.719 3.960 0.002 0.000 0.253 103 G HA3 -0.242 3.719 3.960 0.002 0.000 0.253 103 G C 0.182 175.044 174.900 -0.063 0.000 0.979 103 G CA 0.099 45.188 45.100 -0.018 0.000 0.641 103 G HN 0.125 nan 8.290 nan 0.000 0.530 104 V N 1.363 121.227 119.914 -0.083 0.000 2.539 104 V HA 0.516 4.637 4.120 0.002 0.000 0.292 104 V C -1.605 174.326 176.094 -0.272 0.000 1.045 104 V CA -1.774 60.440 62.300 -0.144 0.000 0.945 104 V CB 1.677 33.442 31.823 -0.097 0.000 0.993 104 V HN 0.073 nan 8.190 nan 0.000 0.464 105 P HA 0.119 nan 4.420 nan 0.000 0.265 105 P C -0.930 176.168 177.300 -0.337 0.000 1.193 105 P CA 0.222 62.866 63.100 -0.760 0.000 0.765 105 P CB 0.428 31.817 31.700 -0.519 0.000 0.823 106 V N 2.700 122.532 119.914 -0.137 0.000 2.487 106 V HA 0.385 4.507 4.120 0.002 0.000 0.298 106 V C 0.152 176.281 176.094 0.059 0.000 1.028 106 V CA -0.457 61.856 62.300 0.022 0.000 0.860 106 V CB 1.851 33.722 31.823 0.079 0.000 0.991 106 V HN 0.481 nan 8.190 nan 0.000 0.427 107 S N 3.769 119.473 115.700 0.006 0.000 2.480 107 S HA 0.658 5.130 4.470 0.002 0.000 0.286 107 S C -0.635 173.964 174.600 -0.001 0.000 1.180 107 S CA -0.451 57.750 58.200 0.001 0.000 1.075 107 S CB 1.293 64.481 63.200 -0.020 0.000 0.996 107 S HN 0.495 nan 8.310 nan 0.000 0.487 108 V N 5.261 125.172 119.914 -0.004 0.000 2.370 108 V HA 0.343 4.465 4.120 0.002 0.000 0.283 108 V C -0.035 176.050 176.094 -0.014 0.000 1.023 108 V CA -0.786 61.508 62.300 -0.010 0.000 0.857 108 V CB 1.521 33.332 31.823 -0.019 0.000 0.985 108 V HN 0.859 nan 8.190 nan 0.000 0.443 109 D N 3.740 124.135 120.400 -0.008 0.000 2.456 109 D HA 0.365 5.007 4.640 0.002 0.000 0.219 109 D C -0.360 175.937 176.300 -0.004 0.000 1.126 109 D CA 0.307 54.303 54.000 -0.006 0.000 0.890 109 D CB 1.237 42.040 40.800 0.006 0.000 1.025 109 D HN 0.629 nan 8.370 nan 0.000 0.511 110 T N 1.825 116.372 114.554 -0.013 0.000 2.889 110 T HA 0.340 4.691 4.350 0.002 0.000 0.315 110 T C 0.494 175.184 174.700 -0.018 0.000 1.291 110 T CA -0.703 61.391 62.100 -0.011 0.000 1.028 110 T CB 1.014 69.873 68.868 -0.015 0.000 1.235 110 T HN 0.468 nan 8.240 nan 0.000 0.491 111 R N 1.714 122.206 120.500 -0.013 0.000 2.397 111 R HA 0.419 4.760 4.340 0.002 0.000 0.241 111 R C -0.093 176.198 176.300 -0.016 0.000 0.914 111 R CA -0.481 55.609 56.100 -0.016 0.000 1.071 111 R CB 0.203 30.496 30.300 -0.012 0.000 1.116 111 R HN 0.218 nan 8.270 nan 0.000 0.524 112 K N 1.641 122.032 120.400 -0.015 0.000 2.293 112 K HA 0.264 4.586 4.320 0.002 0.000 0.267 112 K C -2.273 174.313 176.600 -0.022 0.000 1.010 112 K CA -2.345 53.933 56.287 -0.015 0.000 0.875 112 K CB 2.071 34.565 32.500 -0.011 0.000 1.106 112 K HN -0.233 nan 8.250 nan 0.000 0.450 113 P HA -0.231 nan 4.420 nan 0.000 0.216 113 P C 0.350 177.632 177.300 -0.030 0.000 1.150 113 P CA 1.346 64.428 63.100 -0.029 0.000 0.843 113 P CB 0.292 31.980 31.700 -0.020 0.000 0.787 114 E N -0.671 119.517 120.200 -0.020 0.000 2.049 114 E HA -0.154 4.197 4.350 0.002 0.000 0.198 114 E C 1.937 178.524 176.600 -0.021 0.000 1.007 114 E CA 1.382 57.773 56.400 -0.016 0.000 0.809 114 E CB -0.994 28.700 29.700 -0.010 0.000 0.749 114 E HN 0.075 nan 8.360 nan 0.000 0.450 115 V N 1.379 121.280 119.914 -0.022 0.000 2.307 115 V HA -0.235 3.887 4.120 0.002 0.000 0.245 115 V C 2.368 178.438 176.094 -0.040 0.000 1.045 115 V CA 1.684 63.969 62.300 -0.024 0.000 1.024 115 V CB -0.876 30.937 31.823 -0.018 0.000 0.651 115 V HN 0.363 nan 8.190 nan 0.000 0.449 116 A N -0.068 122.721 122.820 -0.052 0.000 1.892 116 A HA -0.338 3.984 4.320 0.002 0.000 0.218 116 A C 2.243 179.752 177.584 -0.125 0.000 1.188 116 A CA 2.375 54.362 52.037 -0.082 0.000 0.631 116 A CB -0.650 18.299 19.000 -0.086 0.000 0.822 116 A HN 0.626 nan 8.150 nan 0.000 0.447 117 E N -0.538 119.593 120.200 -0.115 0.000 2.070 117 E HA -0.241 4.110 4.350 0.002 0.000 0.197 117 E C 1.936 178.487 176.600 -0.080 0.000 1.004 117 E CA 1.594 57.916 56.400 -0.131 0.000 0.805 117 E CB -0.068 29.603 29.700 -0.048 0.000 0.744 117 E HN 0.567 nan 8.360 nan 0.000 0.451 118 E N -0.022 120.153 120.200 -0.043 0.000 2.106 118 E HA -0.161 4.190 4.350 0.002 0.000 0.192 118 E C 1.926 178.508 176.600 -0.030 0.000 0.984 118 E CA 0.993 57.381 56.400 -0.021 0.000 0.806 118 E CB -0.330 29.362 29.700 -0.013 0.000 0.750 118 E HN 0.387 nan 8.360 nan 0.000 0.458 119 A N 1.261 124.051 122.820 -0.049 0.000 1.873 119 A HA -0.100 4.222 4.320 0.002 0.000 0.215 119 A C 2.374 179.920 177.584 -0.064 0.000 1.186 119 A CA 0.980 52.989 52.037 -0.048 0.000 0.616 119 A CB -0.674 18.296 19.000 -0.049 0.000 0.823 119 A HN 0.180 nan 8.150 nan 0.000 0.442 120 L N -0.820 120.333 121.223 -0.116 0.000 2.141 120 L HA -0.149 4.193 4.340 0.002 0.000 0.209 120 L C 2.420 179.292 176.870 0.003 0.000 1.094 120 L CA 1.359 56.119 54.840 -0.134 0.000 0.763 120 L CB -0.396 41.404 42.059 -0.432 0.000 0.908 120 L HN 0.349 nan 8.230 nan 0.000 0.437 121 K N 0.078 120.494 120.400 0.027 0.000 2.217 121 K HA -0.054 4.267 4.320 0.002 0.000 0.202 121 K C 2.002 178.617 176.600 0.026 0.000 1.051 121 K CA 0.849 57.185 56.287 0.081 0.000 0.952 121 K CB 0.043 32.591 32.500 0.080 0.000 0.736 121 K HN 0.290 nan 8.250 nan 0.000 0.453 122 L N -0.817 120.406 121.223 -0.001 0.000 2.341 122 L HA 0.004 4.346 4.340 0.002 0.000 0.214 122 L C 1.298 178.150 176.870 -0.030 0.000 1.115 122 L CA 0.851 55.685 54.840 -0.010 0.000 0.820 122 L CB 0.282 42.336 42.059 -0.009 0.000 0.944 122 L HN 0.480 nan 8.230 nan 0.000 0.452 123 G N -1.326 107.437 108.800 -0.062 0.000 2.559 123 G HA2 -0.102 3.859 3.960 0.002 0.000 0.202 123 G HA3 -0.102 3.859 3.960 0.002 0.000 0.202 123 G C 0.383 175.113 174.900 -0.283 0.000 0.992 123 G CA -0.241 44.770 45.100 -0.148 0.000 0.764 123 G HN 0.335 nan 8.290 nan 0.000 0.525 124 A N 0.072 122.804 122.820 -0.146 0.000 2.609 124 A HA 0.419 4.740 4.320 0.002 0.000 0.232 124 A C 0.921 178.375 177.584 -0.217 0.000 1.041 124 A CA 1.535 53.516 52.037 -0.093 0.000 0.753 124 A CB 0.035 19.005 19.000 -0.050 0.000 0.966 124 A HN 0.626 nan 8.150 nan 0.000 0.510 125 H N 0.228 119.254 119.070 -0.073 0.000 2.654 125 H HA 0.449 5.006 4.556 0.002 0.000 0.264 125 H C -0.243 175.024 175.328 -0.102 0.000 0.954 125 H CA 0.408 56.388 56.048 -0.113 0.000 1.199 125 H CB 0.449 30.123 29.762 -0.148 0.000 1.446 125 H HN 0.439 nan 8.280 nan 0.000 0.516 126 L N 0.543 121.794 121.223 0.047 0.000 2.472 126 L HA 0.385 4.726 4.340 0.002 0.000 0.260 126 L C -1.987 174.882 176.870 -0.002 0.000 0.963 126 L CA -0.806 54.043 54.840 0.015 0.000 0.829 126 L CB 2.213 44.277 42.059 0.007 0.000 1.348 126 L HN -0.026 nan 8.230 nan 0.000 0.408 127 L N 4.562 125.780 121.223 -0.008 0.000 2.280 127 L HA 0.523 4.865 4.340 0.002 0.000 0.287 127 L C -0.922 175.934 176.870 -0.023 0.000 1.023 127 L CA -0.158 54.668 54.840 -0.022 0.000 0.819 127 L CB 1.146 43.187 42.059 -0.032 0.000 1.212 127 L HN 0.792 nan 8.230 nan 0.000 0.420 128 N N 3.309 121.993 118.700 -0.026 0.000 2.546 128 N HA 0.156 4.897 4.740 0.002 0.000 0.238 128 N C -1.168 174.318 175.510 -0.040 0.000 0.984 128 N CA -0.283 52.748 53.050 -0.033 0.000 0.935 128 N CB 0.832 39.302 38.487 -0.029 0.000 1.122 128 N HN 0.456 nan 8.380 nan 0.000 0.510 129 D N 2.710 123.081 120.400 -0.048 0.000 2.392 129 D HA 0.120 4.761 4.640 0.002 0.000 0.228 129 D C 1.443 177.695 176.300 -0.080 0.000 1.074 129 D CA -0.723 53.245 54.000 -0.052 0.000 0.838 129 D CB 1.231 42.006 40.800 -0.041 0.000 1.067 129 D HN 0.252 nan 8.370 nan 0.000 0.511 130 V N 1.716 121.569 119.914 -0.101 0.000 2.759 130 V HA -0.111 4.010 4.120 0.002 0.000 0.256 130 V C 1.745 177.745 176.094 -0.156 0.000 1.080 130 V CA 1.835 64.021 62.300 -0.190 0.000 1.101 130 V CB -1.569 30.148 31.823 -0.178 0.000 0.698 130 V HN 0.705 nan 8.190 nan 0.000 0.477 131 T N -2.033 112.474 114.554 -0.077 0.000 3.252 131 T HA 0.356 4.708 4.350 0.002 0.000 0.250 131 T C 1.473 176.185 174.700 0.020 0.000 1.123 131 T CA 0.460 62.532 62.100 -0.046 0.000 1.006 131 T CB -0.461 68.391 68.868 -0.027 0.000 0.992 131 T HN 1.533 nan 8.240 nan 0.000 0.547 132 G N 2.078 110.894 108.800 0.027 0.000 2.323 132 G HA2 -0.261 3.701 3.960 0.002 0.000 0.292 132 G HA3 -0.261 3.701 3.960 0.002 0.000 0.292 132 G C 0.438 175.357 174.900 0.031 0.000 1.040 132 G CA 0.030 45.196 45.100 0.111 0.000 0.942 132 G HN 0.856 nan 8.290 nan 0.000 0.506 133 L N -2.790 118.426 121.223 -0.011 0.000 3.781 133 L HA -0.295 4.046 4.340 0.002 0.000 0.426 133 L C 2.311 179.164 176.870 -0.028 0.000 1.197 133 L CA 1.318 56.137 54.840 -0.035 0.000 0.907 133 L CB -0.999 41.019 42.059 -0.067 0.000 1.812 133 L HN 0.607 nan 8.230 nan 0.000 0.956 134 R N -0.097 120.409 120.500 0.010 0.000 2.189 134 R HA -0.039 4.303 4.340 0.002 0.000 0.218 134 R C 0.901 177.200 176.300 -0.001 0.000 1.074 134 R CA 0.619 56.730 56.100 0.019 0.000 0.991 134 R CB 0.036 30.367 30.300 0.051 0.000 0.883 134 R HN 0.335 nan 8.270 nan 0.000 0.457 135 D N 0.939 121.335 120.400 -0.008 0.000 2.347 135 D HA 0.009 4.651 4.640 0.002 0.000 0.235 135 D C 0.347 176.638 176.300 -0.014 0.000 1.149 135 D CA 0.069 54.063 54.000 -0.010 0.000 0.850 135 D CB 1.062 41.855 40.800 -0.012 0.000 1.061 135 D HN 0.097 nan 8.370 nan 0.000 0.487 136 E N 2.681 122.873 120.200 -0.013 0.000 2.171 136 E HA -0.223 4.128 4.350 0.002 0.000 0.197 136 E C 1.681 178.275 176.600 -0.009 0.000 0.997 136 E CA 0.954 57.346 56.400 -0.013 0.000 0.810 136 E CB 0.263 29.957 29.700 -0.010 0.000 0.738 136 E HN 0.450 nan 8.360 nan 0.000 0.467 137 R N -0.052 120.443 120.500 -0.008 0.000 2.096 137 R HA -0.089 4.252 4.340 0.002 0.000 0.235 137 R C 2.331 178.624 176.300 -0.011 0.000 1.127 137 R CA 1.171 57.268 56.100 -0.006 0.000 0.968 137 R CB -0.113 30.182 30.300 -0.007 0.000 0.861 137 R HN 0.185 nan 8.270 nan 0.000 0.440 138 M N 0.020 119.609 119.600 -0.017 0.000 2.156 138 M HA -0.097 4.384 4.480 0.002 0.000 0.264 138 M C 2.360 178.648 176.300 -0.020 0.000 1.067 138 M CA 1.319 56.604 55.300 -0.024 0.000 1.131 138 M CB -0.528 32.056 32.600 -0.027 0.000 1.368 138 M HN -0.014 nan 8.290 nan 0.000 0.416 139 V N 0.683 120.586 119.914 -0.017 0.000 2.295 139 V HA -0.244 3.877 4.120 0.002 0.000 0.246 139 V C 2.747 178.842 176.094 0.002 0.000 1.049 139 V CA 1.905 64.196 62.300 -0.014 0.000 1.024 139 V CB -1.496 30.314 31.823 -0.021 0.000 0.648 139 V HN 0.475 nan 8.190 nan 0.000 0.447 140 A N -0.380 122.443 122.820 0.005 0.000 1.892 140 A HA -0.224 4.098 4.320 0.002 0.000 0.218 140 A C 2.289 179.900 177.584 0.045 0.000 1.188 140 A CA 2.134 54.183 52.037 0.020 0.000 0.631 140 A CB -0.655 18.355 19.000 0.017 0.000 0.822 140 A HN 0.477 nan 8.150 nan 0.000 0.447 141 L N -1.023 120.220 121.223 0.035 0.000 2.017 141 L HA -0.235 4.107 4.340 0.002 0.000 0.208 141 L C 3.158 180.071 176.870 0.072 0.000 1.073 141 L CA 1.248 56.117 54.840 0.049 0.000 0.745 141 L CB -0.569 41.461 42.059 -0.050 0.000 0.894 141 L HN 0.488 nan 8.230 nan 0.000 0.432 142 A N -0.190 122.644 122.820 0.023 0.000 1.883 142 A HA -0.260 4.062 4.320 0.002 0.000 0.217 142 A C 2.467 180.106 177.584 0.092 0.000 1.186 142 A CA 2.020 54.081 52.037 0.041 0.000 0.624 142 A CB -0.848 18.163 19.000 0.019 0.000 0.822 142 A HN 0.479 nan 8.150 nan 0.000 0.444 143 A N -0.684 122.179 122.820 0.070 0.000 1.902 143 A HA -0.189 4.132 4.320 0.002 0.000 0.217 143 A C 2.285 179.918 177.584 0.082 0.000 1.181 143 A CA 1.778 53.852 52.037 0.063 0.000 0.623 143 A CB -0.534 18.487 19.000 0.034 0.000 0.818 143 A HN 0.546 nan 8.150 nan 0.000 0.443 144 R N -1.298 119.270 120.500 0.113 0.000 2.081 144 R HA -0.182 4.159 4.340 0.002 0.000 0.235 144 R C 1.556 177.894 176.300 0.064 0.000 1.131 144 R CA 1.890 58.047 56.100 0.096 0.000 0.960 144 R CB -0.291 30.093 30.300 0.140 0.000 0.856 144 R HN 0.671 nan 8.270 nan 0.000 0.436 145 H N -1.409 117.675 119.070 0.024 0.000 2.539 145 H HA 0.227 4.784 4.556 0.002 0.000 0.267 145 H C 0.652 176.021 175.328 0.068 0.000 0.982 145 H CA 0.663 56.729 56.048 0.030 0.000 1.146 145 H CB 0.616 30.385 29.762 0.011 0.000 1.382 145 H HN 0.521 nan 8.280 nan 0.000 0.577 146 G N 0.932 109.843 108.800 0.185 0.000 2.314 146 G HA2 -0.218 3.744 3.960 0.002 0.000 0.292 146 G HA3 -0.218 3.744 3.960 0.002 0.000 0.292 146 G C -0.238 174.857 174.900 0.325 0.000 1.059 146 G CA 0.535 45.764 45.100 0.215 0.000 0.982 146 G HN 0.431 nan 8.290 nan 0.000 0.505 147 V N -0.086 119.969 119.914 0.234 0.000 2.680 147 V HA 0.889 5.011 4.120 0.002 0.000 0.309 147 V C 0.680 176.883 176.094 0.182 0.000 1.052 147 V CA -0.016 62.401 62.300 0.195 0.000 0.908 147 V CB 1.733 33.606 31.823 0.084 0.000 1.001 147 V HN 1.638 nan 8.190 nan 0.000 0.431 148 A N 4.994 127.936 122.820 0.204 0.000 2.406 148 A HA 0.832 5.154 4.320 0.002 0.000 0.243 148 A C 0.248 177.874 177.584 0.070 0.000 1.082 148 A CA 0.319 52.449 52.037 0.155 0.000 0.786 148 A CB 0.577 19.681 19.000 0.172 0.000 1.029 148 A HN 2.034 nan 8.150 nan 0.000 0.495 149 A N 0.802 123.645 122.820 0.039 0.000 2.393 149 A HA 0.609 4.930 4.320 0.002 0.000 0.306 149 A C -0.747 176.827 177.584 -0.016 0.000 1.050 149 A CA -0.471 51.568 52.037 0.003 0.000 0.724 149 A CB 1.293 20.287 19.000 -0.012 0.000 1.248 149 A HN 1.070 nan 8.150 nan 0.000 0.424 150 V N 2.352 122.252 119.914 -0.024 0.000 2.432 150 V HA 0.320 4.441 4.120 0.002 0.000 0.275 150 V C -0.085 175.981 176.094 -0.048 0.000 1.043 150 V CA -0.378 61.902 62.300 -0.033 0.000 0.925 150 V CB 1.290 33.095 31.823 -0.031 0.000 0.985 150 V HN 0.587 nan 8.190 nan 0.000 0.466 151 V N 6.875 126.754 119.914 -0.058 0.000 2.333 151 V HA 0.393 4.514 4.120 0.002 0.000 0.274 151 V C 0.077 176.165 176.094 -0.010 0.000 1.028 151 V CA -0.159 62.110 62.300 -0.052 0.000 0.851 151 V CB 1.230 32.987 31.823 -0.110 0.000 1.000 151 V HN 0.879 nan 8.190 nan 0.000 0.456 152 M N 4.848 124.443 119.600 -0.007 0.000 2.472 152 M HA 0.481 4.962 4.480 0.002 0.000 0.331 152 M C -0.429 175.906 176.300 0.058 0.000 1.170 152 M CA -0.602 54.675 55.300 -0.038 0.000 1.009 152 M CB 1.400 33.878 32.600 -0.203 0.000 1.672 152 M HN 0.796 nan 8.290 nan 0.000 0.453 153 H N 5.515 124.556 119.070 -0.049 0.000 2.487 153 H HA 0.489 5.047 4.556 0.002 0.000 0.333 153 H C -1.910 173.286 175.328 -0.219 0.000 1.114 153 H CA -0.051 55.931 56.048 -0.111 0.000 1.310 153 H CB 1.335 31.040 29.762 -0.095 0.000 1.462 153 H HN 0.825 nan 8.280 nan 0.000 0.516 154 M N 7.721 126.676 119.600 -1.075 0.000 2.274 154 M HA 0.169 4.651 4.480 0.002 0.000 0.272 154 M C -2.117 173.682 176.300 -0.835 0.000 1.053 154 M CA -1.750 53.182 55.300 -0.613 0.000 0.978 154 M CB 2.403 34.811 32.600 -0.320 0.000 1.836 154 M HN 0.371 nan 8.290 nan 0.000 0.484 155 P HA -0.092 nan 4.420 nan 0.000 0.217 155 P C -0.160 176.930 177.300 -0.349 0.000 1.148 155 P CA 1.091 63.999 63.100 -0.320 0.000 0.834 155 P CB 0.300 31.945 31.700 -0.091 0.000 0.783 156 V N -0.810 118.917 119.914 -0.311 0.000 2.888 156 V HA 0.208 4.330 4.120 0.002 0.000 0.309 156 V C -2.015 173.963 176.094 -0.192 0.000 1.114 156 V CA -1.397 60.732 62.300 -0.285 0.000 0.940 156 V CB 2.174 33.751 31.823 -0.410 0.000 1.021 156 V HN -0.277 nan 8.190 nan 0.000 0.426 157 P HA -0.043 nan 4.420 nan 0.000 0.234 157 P C -0.291 176.978 177.300 -0.053 0.000 1.162 157 P CA 1.052 64.100 63.100 -0.086 0.000 0.759 157 P CB 0.062 31.725 31.700 -0.061 0.000 0.813 158 D N -1.636 118.730 120.400 -0.056 0.000 2.425 158 D HA 0.200 4.842 4.640 0.002 0.000 0.240 158 D C -1.922 174.389 176.300 0.018 0.000 1.080 158 D CA -2.472 51.519 54.000 -0.016 0.000 0.836 158 D CB 1.258 42.046 40.800 -0.021 0.000 1.125 158 D HN -0.187 nan 8.370 nan 0.000 0.525 159 P HA -0.000 nan 4.420 nan 0.000 0.223 159 P C 0.712 178.043 177.300 0.051 0.000 1.151 159 P CA 0.566 63.717 63.100 0.084 0.000 0.787 159 P CB 0.318 32.083 31.700 0.108 0.000 0.788 160 A N -0.561 122.282 122.820 0.038 0.000 2.014 160 A HA -0.065 4.257 4.320 0.002 0.000 0.218 160 A C 1.862 179.472 177.584 0.043 0.000 1.163 160 A CA 1.983 54.039 52.037 0.032 0.000 0.652 160 A CB -1.296 17.719 19.000 0.025 0.000 0.808 160 A HN 0.316 nan 8.150 nan 0.000 0.449 161 T N -3.425 111.165 114.554 0.059 0.000 3.043 161 T HA 0.206 4.558 4.350 0.002 0.000 0.272 161 T C 1.581 176.386 174.700 0.176 0.000 0.990 161 T CA 0.466 62.633 62.100 0.111 0.000 0.897 161 T CB -0.430 68.520 68.868 0.138 0.000 1.111 161 T HN 0.497 nan 8.240 nan 0.000 0.529 162 M N 0.568 120.228 119.600 0.101 0.000 2.080 162 M HA 0.034 4.515 4.480 0.002 0.000 0.260 162 M C 1.973 178.356 176.300 0.139 0.000 1.068 162 M CA 1.647 57.008 55.300 0.102 0.000 1.109 162 M CB -0.853 31.805 32.600 0.096 0.000 1.342 162 M HN 0.025 nan 8.290 nan 0.000 0.405 163 M N 1.199 120.858 119.600 0.099 0.000 2.358 163 M HA 0.012 4.494 4.480 0.002 0.000 0.264 163 M C 2.411 178.749 176.300 0.063 0.000 1.064 163 M CA 1.545 56.893 55.300 0.080 0.000 1.093 163 M CB -1.574 31.051 32.600 0.041 0.000 1.401 163 M HN 0.610 nan 8.290 nan 0.000 0.440 164 A N -1.262 121.600 122.820 0.070 0.000 2.119 164 A HA -0.108 4.213 4.320 0.002 0.000 0.217 164 A C 0.738 178.191 177.584 -0.220 0.000 1.153 164 A CA 1.053 53.060 52.037 -0.050 0.000 0.692 164 A CB -0.831 18.139 19.000 -0.051 0.000 0.799 164 A HN 0.582 nan 8.150 nan 0.000 0.458 165 H N -1.049 117.993 119.070 -0.048 0.000 2.481 165 H HA 0.521 5.079 4.556 0.002 0.000 0.273 165 H C 0.439 175.669 175.328 -0.164 0.000 1.145 165 H CA 0.163 56.145 56.048 -0.110 0.000 0.964 165 H CB 0.252 29.939 29.762 -0.125 0.000 1.722 165 H HN 0.330 nan 8.280 nan 0.000 0.573 166 A N 1.809 124.638 122.820 0.016 0.000 3.091 166 A HA 0.357 4.679 4.320 0.002 0.000 0.264 166 A C 0.055 177.692 177.584 0.089 0.000 1.673 166 A CA -0.305 51.791 52.037 0.099 0.000 1.362 166 A CB -0.329 18.805 19.000 0.222 0.000 1.137 166 A HN 0.198 nan 8.150 nan 0.000 0.617 167 R N 0.373 120.691 120.500 -0.303 0.000 2.522 167 R HA 0.468 4.809 4.340 0.002 0.000 0.283 167 R C -2.088 173.885 176.300 -0.545 0.000 1.074 167 R CA -0.286 55.701 56.100 -0.188 0.000 0.925 167 R CB 1.531 31.779 30.300 -0.085 0.000 1.205 167 R HN 0.466 nan 8.270 nan 0.000 0.436 168 Y N 0.487 120.731 120.300 -0.093 0.000 2.524 168 Y HA 0.412 4.963 4.550 0.002 0.000 0.347 168 Y C 1.459 177.350 175.900 -0.014 0.000 1.005 168 Y CA -1.069 56.976 58.100 -0.092 0.000 1.025 168 Y CB 1.905 40.240 38.460 -0.208 0.000 1.275 168 Y HN 0.334 nan 8.280 nan 0.000 0.460 169 R N 0.398 120.983 120.500 0.142 0.000 2.066 169 R HA -0.075 4.267 4.340 0.002 0.000 0.232 169 R C -0.272 176.090 176.300 0.103 0.000 1.131 169 R CA 1.665 57.823 56.100 0.098 0.000 0.955 169 R CB 0.239 30.581 30.300 0.070 0.000 0.851 169 R HN 0.550 nan 8.270 nan 0.000 0.432 170 D N -0.240 120.221 120.400 0.101 0.000 2.411 170 D HA 0.004 4.645 4.640 0.002 0.000 0.239 170 D C 0.477 176.777 176.300 -0.000 0.000 1.307 170 D CA -0.149 53.885 54.000 0.056 0.000 0.930 170 D CB 1.302 42.126 40.800 0.039 0.000 1.395 170 D HN -0.143 nan 8.370 nan 0.000 0.536 171 V N 3.394 123.264 119.914 -0.074 0.000 2.324 171 V HA -0.250 3.871 4.120 0.002 0.000 0.250 171 V C 1.981 177.880 176.094 -0.325 0.000 1.060 171 V CA 2.219 64.280 62.300 -0.398 0.000 1.042 171 V CB -0.006 31.438 31.823 -0.633 0.000 0.650 171 V HN 0.494 nan 8.190 nan 0.000 0.450 172 V N 0.288 120.102 119.914 -0.166 0.000 2.295 172 V HA -0.209 3.912 4.120 0.002 0.000 0.246 172 V C 2.784 178.819 176.094 -0.098 0.000 1.049 172 V CA 2.152 64.377 62.300 -0.126 0.000 1.024 172 V CB -1.346 30.450 31.823 -0.046 0.000 0.648 172 V HN 0.653 nan 8.190 nan 0.000 0.447 173 A N -0.229 122.559 122.820 -0.053 0.000 1.908 173 A HA -0.267 4.055 4.320 0.002 0.000 0.218 173 A C 2.168 179.741 177.584 -0.019 0.000 1.181 173 A CA 2.081 54.106 52.037 -0.020 0.000 0.627 173 A CB -0.509 18.494 19.000 0.005 0.000 0.818 173 A HN 0.649 nan 8.150 nan 0.000 0.445 174 E N -0.562 119.619 120.200 -0.033 0.000 2.072 174 E HA -0.094 4.257 4.350 0.002 0.000 0.191 174 E C 1.959 178.533 176.600 -0.043 0.000 0.985 174 E CA 1.169 57.573 56.400 0.007 0.000 0.801 174 E CB -0.229 29.517 29.700 0.077 0.000 0.750 174 E HN 0.387 nan 8.360 nan 0.000 0.452 175 V N 1.611 121.373 119.914 -0.254 0.000 2.427 175 V HA -0.243 3.879 4.120 0.002 0.000 0.248 175 V C 2.347 178.394 176.094 -0.077 0.000 1.051 175 V CA 1.639 63.705 62.300 -0.390 0.000 1.048 175 V CB -0.365 31.076 31.823 -0.637 0.000 0.666 175 V HN 0.192 nan 8.190 nan 0.000 0.456 176 K N 0.344 120.707 120.400 -0.063 0.000 2.009 176 K HA -0.204 4.118 4.320 0.002 0.000 0.210 176 K C 2.238 178.861 176.600 0.038 0.000 1.049 176 K CA 1.693 57.977 56.287 -0.005 0.000 0.929 176 K CB -0.377 32.119 32.500 -0.007 0.000 0.714 176 K HN 0.409 nan 8.250 nan 0.000 0.440 177 A N 0.784 123.635 122.820 0.052 0.000 1.908 177 A HA -0.199 4.122 4.320 0.002 0.000 0.218 177 A C 2.028 179.670 177.584 0.097 0.000 1.181 177 A CA 1.597 53.675 52.037 0.068 0.000 0.627 177 A CB -0.866 18.179 19.000 0.075 0.000 0.818 177 A HN 0.546 nan 8.150 nan 0.000 0.445 178 F N 0.552 120.516 119.950 0.023 0.000 2.102 178 F HA -0.128 4.400 4.527 0.002 0.000 0.298 178 F C 1.938 177.752 175.800 0.024 0.000 1.105 178 F CA 1.766 59.799 58.000 0.055 0.000 1.239 178 F CB -0.304 38.799 39.000 0.171 0.000 0.991 178 F HN 0.143 nan 8.300 nan 0.000 0.474 179 L N -0.030 121.234 121.223 0.068 0.000 2.012 179 L HA -0.212 4.129 4.340 0.002 0.000 0.210 179 L C 2.489 179.260 176.870 -0.165 0.000 1.073 179 L CA 1.796 56.594 54.840 -0.069 0.000 0.748 179 L CB -0.824 41.252 42.059 0.028 0.000 0.891 179 L HN 0.158 nan 8.230 nan 0.000 0.431 180 E N 0.463 120.615 120.200 -0.080 0.000 2.072 180 E HA -0.183 4.169 4.350 0.002 0.000 0.191 180 E C 2.121 178.660 176.600 -0.103 0.000 0.985 180 E CA 1.560 57.929 56.400 -0.052 0.000 0.801 180 E CB -0.156 29.552 29.700 0.014 0.000 0.750 180 E HN 0.361 nan 8.360 nan 0.000 0.452 181 A N 0.470 123.209 122.820 -0.134 0.000 1.902 181 A HA -0.194 4.128 4.320 0.002 0.000 0.217 181 A C 2.109 179.559 177.584 -0.223 0.000 1.181 181 A CA 1.579 53.528 52.037 -0.147 0.000 0.623 181 A CB -0.504 18.420 19.000 -0.127 0.000 0.818 181 A HN 0.215 nan 8.150 nan 0.000 0.443 182 Q N -0.479 119.093 119.800 -0.381 0.000 2.119 182 Q HA -0.039 4.302 4.340 0.002 0.000 0.201 182 Q C 2.428 178.273 176.000 -0.258 0.000 0.972 182 Q CA 1.537 57.108 55.803 -0.387 0.000 0.847 182 Q CB -0.818 27.553 28.738 -0.612 0.000 0.903 182 Q HN 0.644 nan 8.270 nan 0.000 0.433 183 A N 1.261 123.921 122.820 -0.267 0.000 1.877 183 A HA -0.216 4.106 4.320 0.002 0.000 0.216 183 A C 2.218 179.709 177.584 -0.155 0.000 1.186 183 A CA 1.684 53.558 52.037 -0.272 0.000 0.620 183 A CB -0.543 18.158 19.000 -0.498 0.000 0.822 183 A HN 0.284 nan 8.150 nan 0.000 0.443 184 R N -0.515 119.922 120.500 -0.105 0.000 2.083 184 R HA -0.166 4.176 4.340 0.002 0.000 0.237 184 R C 2.491 178.759 176.300 -0.055 0.000 1.137 184 R CA 1.725 57.798 56.100 -0.045 0.000 0.951 184 R CB -0.321 29.959 30.300 -0.032 0.000 0.851 184 R HN 0.561 nan 8.270 nan 0.000 0.434 185 R N 0.009 120.461 120.500 -0.081 0.000 2.091 185 R HA -0.149 4.192 4.340 0.002 0.000 0.238 185 R C 2.021 178.285 176.300 -0.060 0.000 1.136 185 R CA 1.714 57.772 56.100 -0.070 0.000 0.959 185 R CB -0.316 29.929 30.300 -0.091 0.000 0.856 185 R HN 0.333 nan 8.270 nan 0.000 0.437 186 A N 1.079 123.854 122.820 -0.076 0.000 1.873 186 A HA -0.081 4.241 4.320 0.002 0.000 0.215 186 A C 2.251 179.814 177.584 -0.035 0.000 1.186 186 A CA 1.025 53.027 52.037 -0.058 0.000 0.616 186 A CB -0.475 18.480 19.000 -0.074 0.000 0.823 186 A HN 0.328 nan 8.150 nan 0.000 0.442 187 L N 0.505 121.708 121.223 -0.033 0.000 2.017 187 L HA -0.188 4.153 4.340 0.002 0.000 0.208 187 L C 2.953 179.816 176.870 -0.012 0.000 1.073 187 L CA 1.727 56.561 54.840 -0.011 0.000 0.745 187 L CB -0.608 41.458 42.059 0.011 0.000 0.894 187 L HN 0.594 nan 8.230 nan 0.000 0.432 188 S N -0.139 115.552 115.700 -0.015 0.000 2.500 188 S HA -0.085 4.386 4.470 0.002 0.000 0.239 188 S C 1.790 176.381 174.600 -0.015 0.000 0.989 188 S CA 0.770 58.962 58.200 -0.014 0.000 0.951 188 S CB -0.282 62.908 63.200 -0.016 0.000 0.759 188 S HN 0.365 nan 8.310 nan 0.000 0.523 189 A N 0.452 123.262 122.820 -0.016 0.000 2.238 189 A HA 0.621 4.943 4.320 0.002 0.000 0.210 189 A C 1.704 179.284 177.584 -0.007 0.000 1.179 189 A CA 0.470 52.500 52.037 -0.012 0.000 0.827 189 A CB -0.596 18.395 19.000 -0.015 0.000 0.856 189 A HN 1.429 nan 8.150 nan 0.000 0.488 190 G N -1.724 107.072 108.800 -0.008 0.000 2.192 190 G HA2 -0.164 3.797 3.960 0.002 0.000 0.193 190 G HA3 -0.164 3.797 3.960 0.002 0.000 0.193 190 G C 0.142 175.044 174.900 0.003 0.000 0.999 190 G CA -0.092 45.005 45.100 -0.005 0.000 0.659 190 G HN 0.674 nan 8.290 nan 0.000 0.503 191 V N 3.237 123.154 119.914 0.006 0.000 2.485 191 V HA 0.154 4.276 4.120 0.002 0.000 0.287 191 V C 0.409 176.514 176.094 0.018 0.000 1.022 191 V CA -0.116 62.197 62.300 0.021 0.000 1.067 191 V CB 1.089 32.918 31.823 0.011 0.000 0.967 191 V HN 0.267 nan 8.190 nan 0.000 0.479 192 P HA -0.189 nan 4.420 nan 0.000 0.216 192 P C 0.345 177.651 177.300 0.009 0.000 1.153 192 P CA 1.308 64.396 63.100 -0.020 0.000 0.858 192 P CB 0.604 32.277 31.700 -0.045 0.000 0.789 193 Q N -1.634 118.210 119.800 0.073 0.000 2.472 193 Q HA 0.474 4.815 4.340 0.002 0.000 0.281 193 Q C -2.145 173.899 176.000 0.072 0.000 0.997 193 Q CA -0.720 55.138 55.803 0.091 0.000 0.828 193 Q CB 2.584 31.404 28.738 0.136 0.000 1.443 193 Q HN -0.254 nan 8.270 nan 0.000 0.390 194 V N 1.977 121.922 119.914 0.052 0.000 2.656 194 V HA 0.557 4.678 4.120 0.002 0.000 0.307 194 V C -0.669 175.416 176.094 -0.015 0.000 1.051 194 V CA -0.716 61.565 62.300 -0.033 0.000 0.893 194 V CB 1.948 33.666 31.823 -0.176 0.000 0.999 194 V HN 0.612 nan 8.190 nan 0.000 0.426 195 V N 5.594 125.497 119.914 -0.017 0.000 2.435 195 V HA 0.484 4.605 4.120 0.002 0.000 0.290 195 V C -0.164 175.912 176.094 -0.029 0.000 1.030 195 V CA -0.530 61.774 62.300 0.007 0.000 0.881 195 V CB 1.653 33.486 31.823 0.016 0.000 0.983 195 V HN 0.613 nan 8.190 nan 0.000 0.445 196 L N 4.126 125.343 121.223 -0.010 0.000 2.307 196 L HA 0.630 4.972 4.340 0.002 0.000 0.282 196 L C -0.562 176.308 176.870 -0.000 0.000 1.051 196 L CA -0.266 54.562 54.840 -0.020 0.000 0.804 196 L CB 1.447 43.504 42.059 -0.004 0.000 1.197 196 L HN 0.580 nan 8.230 nan 0.000 0.431 197 D N 3.957 124.350 120.400 -0.011 0.000 2.686 197 D HA 0.304 4.945 4.640 0.002 0.000 0.249 197 D C -2.129 174.137 176.300 -0.058 0.000 1.260 197 D CA -1.935 52.054 54.000 -0.019 0.000 0.910 197 D CB 2.698 43.484 40.800 -0.023 0.000 1.323 197 D HN 0.082 nan 8.370 nan 0.000 0.561 198 P HA 0.078 nan 4.420 nan 0.000 0.221 198 P C 0.559 177.689 177.300 -0.284 0.000 1.145 198 P CA 1.080 63.989 63.100 -0.318 0.000 0.795 198 P CB 0.171 31.466 31.700 -0.675 0.000 0.775 199 G N -1.255 107.438 108.800 -0.177 0.000 2.353 199 G HA2 -0.260 3.701 3.960 0.002 0.000 0.294 199 G HA3 -0.260 3.701 3.960 0.002 0.000 0.294 199 G C -0.254 174.790 174.900 0.238 0.000 1.077 199 G CA -0.677 44.432 45.100 0.016 0.000 1.098 199 G HN 0.108 nan 8.290 nan 0.000 0.511 200 F N 0.012 120.137 119.950 0.292 0.000 2.607 200 F HA 0.362 4.891 4.527 0.002 0.000 0.374 200 F C 1.872 177.813 175.800 0.234 0.000 1.104 200 F CA 1.856 59.989 58.000 0.222 0.000 1.296 200 F CB 0.889 39.977 39.000 0.148 0.000 1.085 200 F HN 0.969 nan 8.300 nan 0.000 0.584 201 G N 2.396 111.386 108.800 0.316 0.000 2.253 201 G HA2 -0.325 3.636 3.960 0.002 0.000 0.251 201 G HA3 -0.325 3.636 3.960 0.002 0.000 0.251 201 G C 0.110 174.998 174.900 -0.021 0.000 0.998 201 G CA -0.445 44.712 45.100 0.096 0.000 0.621 201 G HN 0.459 nan 8.290 nan 0.000 0.524 202 F N 1.970 121.992 119.950 0.121 0.000 2.423 202 F HA 0.490 5.018 4.527 0.002 0.000 0.356 202 F C 1.531 177.401 175.800 0.116 0.000 1.170 202 F CA 0.648 58.701 58.000 0.087 0.000 1.163 202 F CB 0.930 39.957 39.000 0.045 0.000 1.318 202 F HN 0.753 nan 8.300 nan 0.000 0.569 203 G N 2.552 111.485 108.800 0.221 0.000 2.246 203 G HA2 -0.292 3.670 3.960 0.002 0.000 0.273 203 G HA3 -0.292 3.670 3.960 0.002 0.000 0.273 203 G C -0.196 174.917 174.900 0.355 0.000 1.055 203 G CA -0.287 44.954 45.100 0.235 0.000 0.851 203 G HN 0.545 nan 8.290 nan 0.000 0.500 204 K N -0.641 119.953 120.400 0.323 0.000 2.513 204 K HA 0.607 4.929 4.320 0.002 0.000 0.251 204 K C 0.335 177.134 176.600 0.331 0.000 0.939 204 K CA -0.937 55.612 56.287 0.437 0.000 0.793 204 K CB 2.020 34.706 32.500 0.310 0.000 1.241 204 K HN 0.128 nan 8.250 nan 0.000 0.431 205 L N 2.572 124.010 121.223 0.358 0.000 2.469 205 L HA 0.244 4.586 4.340 0.002 0.000 0.253 205 L C 1.627 178.492 176.870 -0.009 0.000 1.143 205 L CA -0.598 54.275 54.840 0.056 0.000 0.804 205 L CB 0.215 42.211 42.059 -0.106 0.000 1.214 205 L HN 0.569 nan 8.230 nan 0.000 0.476 206 L N 1.095 122.295 121.223 -0.037 0.000 1.997 206 L HA -0.281 4.061 4.340 0.002 0.000 0.216 206 L C 2.562 179.401 176.870 -0.052 0.000 1.074 206 L CA 2.259 57.079 54.840 -0.033 0.000 0.763 206 L CB -0.793 41.237 42.059 -0.048 0.000 0.890 206 L HN 0.818 nan 8.230 nan 0.000 0.434 207 E N -1.788 118.331 120.200 -0.135 0.000 2.118 207 E HA -0.307 4.045 4.350 0.002 0.000 0.195 207 E C 1.967 178.535 176.600 -0.053 0.000 0.992 207 E CA 2.029 58.352 56.400 -0.129 0.000 0.804 207 E CB -0.865 28.719 29.700 -0.193 0.000 0.741 207 E HN 0.753 nan 8.360 nan 0.000 0.458 208 H N 0.663 119.765 119.070 0.053 0.000 2.395 208 H HA 0.038 4.596 4.556 0.002 0.000 0.299 208 H C 1.997 177.355 175.328 0.049 0.000 1.070 208 H CA 0.966 57.026 56.048 0.021 0.000 1.356 208 H CB 0.042 29.814 29.762 0.017 0.000 1.401 208 H HN 0.172 nan 8.280 nan 0.000 0.524 209 N N 0.751 119.585 118.700 0.224 0.000 2.188 209 N HA -0.107 4.635 4.740 0.002 0.000 0.184 209 N C 1.934 177.579 175.510 0.226 0.000 1.018 209 N CA 0.747 53.990 53.050 0.321 0.000 0.858 209 N CB -0.135 38.521 38.487 0.282 0.000 0.989 209 N HN 0.319 nan 8.380 nan 0.000 0.426 210 L N 0.892 122.166 121.223 0.086 0.000 2.046 210 L HA -0.119 4.223 4.340 0.002 0.000 0.208 210 L C 2.505 179.411 176.870 0.059 0.000 1.077 210 L CA 1.127 55.976 54.840 0.015 0.000 0.747 210 L CB -0.518 41.524 42.059 -0.028 0.000 0.896 210 L HN 0.108 nan 8.230 nan 0.000 0.432 211 A N 0.145 123.013 122.820 0.080 0.000 1.883 211 A HA -0.194 4.127 4.320 0.002 0.000 0.217 211 A C 2.243 179.888 177.584 0.102 0.000 1.186 211 A CA 1.562 53.646 52.037 0.078 0.000 0.624 211 A CB -0.772 18.271 19.000 0.071 0.000 0.822 211 A HN 0.351 nan 8.150 nan 0.000 0.444 212 L N -0.833 120.469 121.223 0.132 0.000 2.046 212 L HA -0.174 4.168 4.340 0.002 0.000 0.208 212 L C 2.612 179.657 176.870 0.292 0.000 1.077 212 L CA 1.002 55.928 54.840 0.143 0.000 0.747 212 L CB -0.462 41.622 42.059 0.040 0.000 0.896 212 L HN 0.381 nan 8.230 nan 0.000 0.432 213 L N -0.673 120.776 121.223 0.377 0.000 2.017 213 L HA -0.217 4.125 4.340 0.002 0.000 0.208 213 L C 2.784 179.867 176.870 0.354 0.000 1.073 213 L CA 1.365 56.399 54.840 0.323 0.000 0.745 213 L CB -0.372 41.706 42.059 0.031 0.000 0.894 213 L HN 0.170 nan 8.230 nan 0.000 0.432 214 R N -0.375 120.265 120.500 0.234 0.000 2.152 214 R HA -0.092 4.249 4.340 0.002 0.000 0.232 214 R C 1.366 177.803 176.300 0.228 0.000 1.117 214 R CA 0.956 57.220 56.100 0.273 0.000 0.981 214 R CB -0.067 30.318 30.300 0.141 0.000 0.870 214 R HN 0.312 nan 8.270 nan 0.000 0.451 215 R N -0.009 120.595 120.500 0.173 0.000 2.613 215 R HA 0.097 4.438 4.340 0.002 0.000 0.361 215 R C 0.876 177.243 176.300 0.111 0.000 1.072 215 R CA -0.275 55.895 56.100 0.118 0.000 1.089 215 R CB 0.373 30.720 30.300 0.078 0.000 1.343 215 R HN 0.022 nan 8.270 nan 0.000 0.571 216 L N 2.288 123.607 121.223 0.160 0.000 2.187 216 L HA -0.205 4.137 4.340 0.002 0.000 0.213 216 L C 1.796 178.720 176.870 0.089 0.000 1.100 216 L CA 1.945 56.874 54.840 0.148 0.000 0.765 216 L CB -0.296 41.896 42.059 0.221 0.000 0.904 216 L HN 0.285 nan 8.230 nan 0.000 0.437 217 D N -1.129 119.312 120.400 0.067 0.000 2.221 217 D HA -0.274 4.368 4.640 0.002 0.000 0.204 217 D C 1.583 177.908 176.300 0.041 0.000 0.982 217 D CA 1.446 55.471 54.000 0.042 0.000 0.857 217 D CB -0.368 40.450 40.800 0.030 0.000 0.934 217 D HN 0.554 nan 8.370 nan 0.000 0.475 218 E N 0.106 120.333 120.200 0.044 0.000 2.204 218 E HA -0.010 4.341 4.350 0.002 0.000 0.194 218 E C 2.318 178.938 176.600 0.033 0.000 0.989 218 E CA 0.319 56.740 56.400 0.035 0.000 0.824 218 E CB 0.102 29.821 29.700 0.032 0.000 0.756 218 E HN 0.427 nan 8.360 nan 0.000 0.477 219 I N 0.130 120.724 120.570 0.039 0.000 2.584 219 I HA -0.154 4.018 4.170 0.002 0.000 0.255 219 I C 2.118 178.267 176.117 0.052 0.000 1.145 219 I CA 0.374 61.699 61.300 0.040 0.000 1.462 219 I CB 0.128 38.146 38.000 0.030 0.000 1.102 219 I HN -0.034 nan 8.210 nan 0.000 0.433 220 V N 1.331 121.275 119.914 0.049 0.000 2.515 220 V HA -0.215 3.907 4.120 0.002 0.000 0.250 220 V C 2.549 178.662 176.094 0.031 0.000 1.058 220 V CA 1.784 64.111 62.300 0.045 0.000 1.064 220 V CB -0.777 31.070 31.823 0.040 0.000 0.675 220 V HN 0.479 nan 8.190 nan 0.000 0.461 221 A N -0.582 122.254 122.820 0.026 0.000 2.239 221 A HA 0.033 4.354 4.320 0.002 0.000 0.209 221 A C 1.990 179.573 177.584 -0.000 0.000 1.171 221 A CA 0.797 52.842 52.037 0.012 0.000 0.768 221 A CB -0.472 18.537 19.000 0.015 0.000 0.790 221 A HN 0.552 nan 8.150 nan 0.000 0.478 222 L N -1.730 119.502 121.223 0.015 0.000 2.478 222 L HA 0.100 4.442 4.340 0.002 0.000 0.223 222 L C 1.926 178.723 176.870 -0.122 0.000 1.140 222 L CA 0.728 55.575 54.840 0.011 0.000 0.842 222 L CB -0.233 41.899 42.059 0.121 0.000 0.953 222 L HN 0.574 nan 8.230 nan 0.000 0.452 223 G N -1.234 107.492 108.800 -0.123 0.000 2.213 223 G HA2 -0.211 3.750 3.960 0.002 0.000 0.236 223 G HA3 -0.211 3.750 3.960 0.002 0.000 0.236 223 G C 0.266 175.004 174.900 -0.270 0.000 0.991 223 G CA -0.282 44.686 45.100 -0.221 0.000 0.629 223 G HN 0.412 nan 8.290 nan 0.000 0.517 224 H N 1.031 120.104 119.070 0.007 0.000 2.496 224 H HA 0.449 5.006 4.556 0.002 0.000 0.342 224 H C -2.310 173.027 175.328 0.015 0.000 1.170 224 H CA -1.609 54.445 56.048 0.009 0.000 1.274 224 H CB 1.097 30.861 29.762 0.003 0.000 1.538 224 H HN 0.090 nan 8.280 nan 0.000 0.542 225 P HA 0.020 nan 4.420 nan 0.000 0.269 225 P C -0.541 176.809 177.300 0.084 0.000 1.209 225 P CA -0.091 63.062 63.100 0.089 0.000 0.776 225 P CB 0.699 32.445 31.700 0.077 0.000 0.876 226 V N 3.641 123.592 119.914 0.062 0.000 2.555 226 V HA 0.459 4.580 4.120 0.002 0.000 0.302 226 V C -0.222 175.897 176.094 0.042 0.000 1.038 226 V CA -0.591 61.743 62.300 0.056 0.000 0.887 226 V CB 1.657 33.518 31.823 0.063 0.000 0.991 226 V HN 0.351 nan 8.190 nan 0.000 0.434 227 L N 6.582 127.828 121.223 0.038 0.000 2.365 227 L HA 0.929 5.270 4.340 0.002 0.000 0.273 227 L C -0.598 176.313 176.870 0.069 0.000 1.000 227 L CA -0.248 54.608 54.840 0.027 0.000 0.819 227 L CB 1.972 44.035 42.059 0.006 0.000 1.284 227 L HN 0.604 nan 8.230 nan 0.000 0.418 228 V N 1.021 120.983 119.914 0.079 0.000 3.007 228 V HA 1.060 5.181 4.120 0.002 0.000 0.311 228 V C -0.442 175.734 176.094 0.137 0.000 1.120 228 V CA 0.008 62.435 62.300 0.211 0.000 0.980 228 V CB 1.692 33.729 31.823 0.356 0.000 1.033 228 V HN 1.059 nan 8.190 nan 0.000 0.429 229 G N 2.178 111.152 108.800 0.291 0.000 2.704 229 G HA2 0.595 4.556 3.960 0.002 0.000 0.279 229 G HA3 0.595 4.556 3.960 0.002 0.000 0.279 229 G C -0.905 174.203 174.900 0.347 0.000 1.510 229 G CA -0.333 44.930 45.100 0.271 0.000 1.144 229 G HN 0.845 nan 8.290 nan 0.000 0.564 230 L N 1.184 122.637 121.223 0.383 0.000 2.808 230 L HA 0.279 4.620 4.340 0.002 0.000 0.246 230 L C 1.440 178.316 176.870 0.011 0.000 1.153 230 L CA -0.005 54.872 54.840 0.062 0.000 0.956 230 L CB 0.668 42.597 42.059 -0.217 0.000 1.270 230 L HN 0.375 nan 8.230 nan 0.000 0.528 231 S N 1.477 117.263 115.700 0.143 0.000 2.737 231 S HA 0.009 4.481 4.470 0.002 0.000 0.315 231 S C 0.941 175.642 174.600 0.168 0.000 1.236 231 S CA 0.164 58.472 58.200 0.180 0.000 1.093 231 S CB -0.187 63.200 63.200 0.311 0.000 0.832 231 S HN 0.405 nan 8.310 nan 0.000 0.507 232 R N 0.006 120.541 120.500 0.059 0.000 4.000 232 R HA -0.180 4.161 4.340 0.002 0.000 0.362 232 R C -0.169 176.127 176.300 -0.007 0.000 1.183 232 R CA 1.049 57.151 56.100 0.003 0.000 1.011 232 R CB -1.446 28.829 30.300 -0.042 0.000 1.501 232 R HN 0.543 nan 8.270 nan 0.000 0.553 233 K N 0.953 121.354 120.400 0.001 0.000 2.180 233 K HA 0.092 4.414 4.320 0.002 0.000 0.251 233 K C 1.268 177.850 176.600 -0.030 0.000 1.014 233 K CA -0.455 55.827 56.287 -0.008 0.000 0.913 233 K CB 0.471 32.979 32.500 0.014 0.000 1.008 233 K HN 0.102 nan 8.250 nan 0.000 0.490 234 R N 0.793 121.275 120.500 -0.030 0.000 2.103 234 R HA -0.175 4.166 4.340 0.002 0.000 0.242 234 R C 1.655 177.935 176.300 -0.034 0.000 1.142 234 R CA 2.109 58.190 56.100 -0.032 0.000 0.960 234 R CB -0.243 30.040 30.300 -0.028 0.000 0.858 234 R HN 0.632 nan 8.270 nan 0.000 0.439 235 T N 1.428 115.964 114.554 -0.030 0.000 2.759 235 T HA -0.116 4.235 4.350 0.002 0.000 0.269 235 T C 1.732 176.388 174.700 -0.072 0.000 1.042 235 T CA 1.297 63.370 62.100 -0.045 0.000 1.140 235 T CB -0.061 68.782 68.868 -0.042 0.000 0.864 235 T HN 0.152 nan 8.240 nan 0.000 0.455 236 I N 1.293 121.815 120.570 -0.081 0.000 2.252 236 I HA -0.050 4.122 4.170 0.002 0.000 0.245 236 I C 2.873 178.951 176.117 -0.066 0.000 1.102 236 I CA 1.287 62.532 61.300 -0.092 0.000 1.385 236 I CB -1.823 36.118 38.000 -0.099 0.000 1.064 236 I HN 0.291 nan 8.210 nan 0.000 0.414 237 G N 0.708 109.477 108.800 -0.052 0.000 2.418 237 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 237 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 237 G C 1.567 176.443 174.900 -0.040 0.000 1.158 237 G CA 0.504 45.579 45.100 -0.042 0.000 0.771 237 G HN 0.442 nan 8.290 nan 0.000 0.545 238 E N 0.015 120.189 120.200 -0.043 0.000 2.077 238 E HA -0.030 4.322 4.350 0.002 0.000 0.193 238 E C 2.534 179.106 176.600 -0.047 0.000 0.989 238 E CA 0.623 56.998 56.400 -0.041 0.000 0.800 238 E CB -0.165 29.511 29.700 -0.041 0.000 0.746 238 E HN 0.393 nan 8.360 nan 0.000 0.452 239 L N 0.577 121.765 121.223 -0.058 0.000 2.131 239 L HA -0.063 4.278 4.340 0.002 0.000 0.206 239 L C 2.484 179.321 176.870 -0.056 0.000 1.087 239 L CA 1.092 55.893 54.840 -0.065 0.000 0.767 239 L CB -0.189 41.816 42.059 -0.090 0.000 0.917 239 L HN 0.166 nan 8.230 nan 0.000 0.441 240 S N -0.984 114.686 115.700 -0.050 0.000 2.524 240 S HA 0.148 4.620 4.470 0.002 0.000 0.216 240 S C 1.488 176.072 174.600 -0.027 0.000 0.987 240 S CA 0.348 58.526 58.200 -0.037 0.000 0.909 240 S CB 0.456 63.638 63.200 -0.030 0.000 0.781 240 S HN 0.467 nan 8.310 nan 0.000 0.521 241 G N 0.729 109.512 108.800 -0.029 0.000 2.198 241 G HA2 -0.206 3.755 3.960 0.002 0.000 0.257 241 G HA3 -0.206 3.755 3.960 0.002 0.000 0.257 241 G C -0.134 174.755 174.900 -0.019 0.000 1.042 241 G CA 0.131 45.217 45.100 -0.023 0.000 0.791 241 G HN 0.755 nan 8.290 nan 0.000 0.502 242 V N 0.506 120.409 119.914 -0.020 0.000 2.311 242 V HA 0.330 4.452 4.120 0.002 0.000 0.275 242 V C 1.412 177.493 176.094 -0.021 0.000 1.022 242 V CA 0.377 62.667 62.300 -0.016 0.000 0.830 242 V CB 1.434 33.251 31.823 -0.011 0.000 1.012 242 V HN 0.568 nan 8.190 nan 0.000 0.452 243 E N 3.213 123.402 120.200 -0.019 0.000 2.077 243 E HA -0.194 4.158 4.350 0.002 0.000 0.193 243 E C 0.789 177.374 176.600 -0.024 0.000 0.989 243 E CA 1.023 57.411 56.400 -0.021 0.000 0.800 243 E CB 0.239 29.928 29.700 -0.017 0.000 0.746 243 E HN 0.756 nan 8.360 nan 0.000 0.452 244 D N -0.152 120.233 120.400 -0.024 0.000 2.316 244 D HA 0.062 4.704 4.640 0.002 0.000 0.245 244 D C -1.891 174.386 176.300 -0.038 0.000 1.171 244 D CA -2.365 51.617 54.000 -0.029 0.000 0.856 244 D CB 1.507 42.292 40.800 -0.026 0.000 1.090 244 D HN -0.061 nan 8.370 nan 0.000 0.476 245 P HA -0.127 nan 4.420 nan 0.000 0.217 245 P C 0.832 178.088 177.300 -0.073 0.000 1.148 245 P CA 1.286 64.351 63.100 -0.058 0.000 0.828 245 P CB 0.211 31.872 31.700 -0.065 0.000 0.783 246 A N -0.712 122.064 122.820 -0.073 0.000 2.172 246 A HA -0.156 4.165 4.320 0.002 0.000 0.216 246 A C 1.701 179.248 177.584 -0.063 0.000 1.154 246 A CA 1.170 53.160 52.037 -0.079 0.000 0.701 246 A CB -0.820 18.139 19.000 -0.067 0.000 0.789 246 A HN 0.274 nan 8.150 nan 0.000 0.465 247 Q N -1.055 118.715 119.800 -0.050 0.000 2.175 247 Q HA 0.198 4.540 4.340 0.002 0.000 0.225 247 Q C 0.367 176.340 176.000 -0.045 0.000 0.837 247 Q CA -0.188 55.590 55.803 -0.042 0.000 1.032 247 Q CB 0.481 29.208 28.738 -0.019 0.000 1.137 247 Q HN 0.540 nan 8.270 nan 0.000 0.483 248 R N 0.083 120.549 120.500 -0.056 0.000 2.480 248 R HA 0.073 4.414 4.340 0.002 0.000 0.277 248 R C 1.706 177.959 176.300 -0.079 0.000 1.008 248 R CA -0.054 56.015 56.100 -0.053 0.000 1.090 248 R CB 0.312 30.584 30.300 -0.047 0.000 1.234 248 R HN 0.054 nan 8.270 nan 0.000 0.549 249 V N 0.719 120.546 119.914 -0.145 0.000 2.392 249 V HA -0.278 3.843 4.120 0.002 0.000 0.249 249 V C 1.882 177.833 176.094 -0.239 0.000 1.059 249 V CA 1.887 64.070 62.300 -0.196 0.000 1.051 249 V CB -0.241 31.416 31.823 -0.278 0.000 0.658 249 V HN 0.465 nan 8.190 nan 0.000 0.455 250 H N 0.188 119.222 119.070 -0.059 0.000 2.357 250 H HA -0.015 4.542 4.556 0.002 0.000 0.301 250 H C 2.291 177.562 175.328 -0.094 0.000 1.082 250 H CA 1.566 57.569 56.048 -0.075 0.000 1.342 250 H CB -0.867 28.863 29.762 -0.054 0.000 1.389 250 H HN 0.551 nan 8.280 nan 0.000 0.511 251 G N -0.137 108.677 108.800 0.023 0.000 2.422 251 G HA2 -0.190 3.772 3.960 0.002 0.000 0.218 251 G HA3 -0.190 3.772 3.960 0.002 0.000 0.218 251 G C 1.960 176.785 174.900 -0.126 0.000 1.140 251 G CA 0.827 45.896 45.100 -0.052 0.000 0.775 251 G HN 0.304 nan 8.290 nan 0.000 0.545 252 S N -0.031 115.587 115.700 -0.136 0.000 2.355 252 S HA -0.088 4.384 4.470 0.002 0.000 0.222 252 S C 2.503 176.944 174.600 -0.264 0.000 1.031 252 S CA 1.025 59.083 58.200 -0.236 0.000 0.993 252 S CB -0.235 62.900 63.200 -0.107 0.000 0.859 252 S HN 0.166 nan 8.310 nan 0.000 0.453 253 V N 2.091 121.902 119.914 -0.173 0.000 2.343 253 V HA -0.216 3.905 4.120 0.002 0.000 0.247 253 V C 2.628 178.633 176.094 -0.148 0.000 1.051 253 V CA 1.716 63.883 62.300 -0.222 0.000 1.036 253 V CB -1.174 30.468 31.823 -0.301 0.000 0.654 253 V HN 0.534 nan 8.190 nan 0.000 0.451 254 A N -0.048 122.693 122.820 -0.132 0.000 1.877 254 A HA -0.145 4.176 4.320 0.002 0.000 0.216 254 A C 2.441 179.948 177.584 -0.129 0.000 1.186 254 A CA 2.191 54.154 52.037 -0.123 0.000 0.620 254 A CB -0.846 18.102 19.000 -0.087 0.000 0.822 254 A HN 0.576 nan 8.150 nan 0.000 0.443 255 A N -0.790 121.925 122.820 -0.175 0.000 1.877 255 A HA -0.204 4.117 4.320 0.002 0.000 0.216 255 A C 1.942 179.495 177.584 -0.051 0.000 1.186 255 A CA 1.761 53.688 52.037 -0.185 0.000 0.620 255 A CB -1.056 17.755 19.000 -0.316 0.000 0.822 255 A HN 0.767 nan 8.150 nan 0.000 0.443 256 H N -0.676 118.359 119.070 -0.058 0.000 2.387 256 H HA 0.007 4.564 4.556 0.002 0.000 0.299 256 H C 1.952 177.191 175.328 -0.149 0.000 1.090 256 H CA 1.074 57.096 56.048 -0.043 0.000 1.332 256 H CB -0.096 29.718 29.762 0.087 0.000 1.386 256 H HN 0.359 nan 8.280 nan 0.000 0.516 257 L N -0.347 120.779 121.223 -0.162 0.000 2.093 257 L HA -0.175 4.167 4.340 0.002 0.000 0.208 257 L C 2.237 178.784 176.870 -0.538 0.000 1.085 257 L CA 0.827 55.306 54.840 -0.600 0.000 0.755 257 L CB -0.332 41.179 42.059 -0.914 0.000 0.904 257 L HN 0.268 nan 8.230 nan 0.000 0.435 258 F N 0.895 120.619 119.950 -0.377 0.000 2.134 258 F HA -0.230 4.299 4.527 0.002 0.000 0.299 258 F C 2.457 178.165 175.800 -0.152 0.000 1.097 258 F CA 1.347 59.207 58.000 -0.232 0.000 1.264 258 F CB -0.148 38.760 39.000 -0.152 0.000 1.001 258 F HN -0.004 nan 8.300 nan 0.000 0.479 259 A N -0.321 122.545 122.820 0.077 0.000 1.902 259 A HA -0.130 4.192 4.320 0.002 0.000 0.217 259 A C 2.287 179.827 177.584 -0.073 0.000 1.181 259 A CA 1.864 53.931 52.037 0.050 0.000 0.623 259 A CB -1.361 17.710 19.000 0.119 0.000 0.818 259 A HN 0.268 nan 8.150 nan 0.000 0.443 260 V N -0.182 119.650 119.914 -0.136 0.000 2.343 260 V HA -0.309 3.813 4.120 0.002 0.000 0.247 260 V C 2.581 178.571 176.094 -0.173 0.000 1.051 260 V CA 2.246 64.464 62.300 -0.137 0.000 1.036 260 V CB -0.637 31.079 31.823 -0.179 0.000 0.654 260 V HN 0.738 nan 8.190 nan 0.000 0.451 261 M N -0.620 118.798 119.600 -0.303 0.000 2.279 261 M HA -0.145 4.336 4.480 0.002 0.000 0.264 261 M C 1.844 177.982 176.300 -0.271 0.000 1.062 261 M CA 1.627 56.692 55.300 -0.392 0.000 1.099 261 M CB -0.128 32.227 32.600 -0.408 0.000 1.394 261 M HN 0.102 nan 8.290 nan 0.000 0.426 262 K N 0.030 120.276 120.400 -0.257 0.000 2.487 262 K HA 0.148 4.470 4.320 0.002 0.000 0.192 262 K C 1.155 177.728 176.600 -0.044 0.000 1.027 262 K CA 0.971 57.168 56.287 -0.149 0.000 1.054 262 K CB 0.165 32.591 32.500 -0.122 0.000 0.824 262 K HN 0.648 nan 8.250 nan 0.000 0.510 263 G N 0.518 109.298 108.800 -0.035 0.000 2.184 263 G HA2 -0.211 3.750 3.960 0.002 0.000 0.206 263 G HA3 -0.211 3.750 3.960 0.002 0.000 0.206 263 G C 0.097 175.008 174.900 0.018 0.000 0.995 263 G CA -0.101 45.005 45.100 0.010 0.000 0.651 263 G HN 0.079 nan 8.290 nan 0.000 0.511 264 V N 1.725 121.645 119.914 0.010 0.000 2.614 264 V HA 0.462 4.583 4.120 0.002 0.000 0.291 264 V C 1.281 177.379 176.094 0.007 0.000 1.049 264 V CA 0.051 62.363 62.300 0.020 0.000 1.038 264 V CB 1.433 33.276 31.823 0.034 0.000 0.980 264 V HN 0.303 nan 8.190 nan 0.000 0.481 265 R N 3.718 124.224 120.500 0.011 0.000 2.535 265 R HA 0.419 4.761 4.340 0.002 0.000 0.323 265 R C -0.808 175.485 176.300 -0.011 0.000 0.979 265 R CA 0.015 56.119 56.100 0.007 0.000 1.120 265 R CB 0.431 30.745 30.300 0.023 0.000 1.306 265 R HN 0.523 nan 8.270 nan 0.000 0.540 266 L N 1.625 122.833 121.223 -0.025 0.000 2.406 266 L HA 0.541 4.883 4.340 0.002 0.000 0.272 266 L C -0.863 175.949 176.870 -0.096 0.000 0.980 266 L CA -0.521 54.290 54.840 -0.049 0.000 0.831 266 L CB 2.164 44.208 42.059 -0.025 0.000 1.253 266 L HN -0.212 nan 8.230 nan 0.000 0.406 267 L N 3.451 124.576 121.223 -0.163 0.000 2.385 267 L HA 0.584 4.926 4.340 0.002 0.000 0.273 267 L C -0.276 176.418 176.870 -0.292 0.000 0.990 267 L CA -0.597 54.058 54.840 -0.309 0.000 0.821 267 L CB 2.401 44.173 42.059 -0.479 0.000 1.279 267 L HN 0.548 nan 8.230 nan 0.000 0.412 268 R N 3.220 123.561 120.500 -0.264 0.000 2.198 268 R HA 0.631 4.972 4.340 0.002 0.000 0.339 268 R C -0.969 175.180 176.300 -0.251 0.000 1.020 268 R CA -0.393 55.589 56.100 -0.197 0.000 0.864 268 R CB 1.011 31.255 30.300 -0.093 0.000 1.105 268 R HN 0.549 nan 8.270 nan 0.000 0.463 269 V N 0.944 120.680 119.914 -0.297 0.000 3.102 269 V HA 0.447 4.568 4.120 0.002 0.000 0.312 269 V C -0.280 175.650 176.094 -0.275 0.000 1.135 269 V CA -0.615 61.507 62.300 -0.296 0.000 1.022 269 V CB 2.102 33.602 31.823 -0.538 0.000 1.056 269 V HN 0.884 nan 8.190 nan 0.000 0.436 270 H N -0.328 118.736 119.070 -0.010 0.000 2.406 270 H HA 0.289 4.846 4.556 0.002 0.000 0.304 270 H C 0.476 175.821 175.328 0.029 0.000 1.042 270 H CA 1.125 57.180 56.048 0.013 0.000 1.360 270 H CB 0.475 30.251 29.762 0.024 0.000 1.448 270 H HN 0.752 nan 8.280 nan 0.000 0.553 271 D N 1.223 121.744 120.400 0.203 0.000 2.453 271 D HA 0.030 4.671 4.640 0.002 0.000 0.223 271 D C 1.066 177.486 176.300 0.199 0.000 1.183 271 D CA 0.025 54.126 54.000 0.169 0.000 0.933 271 D CB 0.841 41.730 40.800 0.148 0.000 1.038 271 D HN 0.037 nan 8.370 nan 0.000 0.513 272 V N 4.543 124.519 119.914 0.104 0.000 2.295 272 V HA -0.213 3.908 4.120 0.002 0.000 0.246 272 V C 2.649 178.807 176.094 0.107 0.000 1.049 272 V CA 1.579 63.928 62.300 0.081 0.000 1.024 272 V CB -0.459 31.383 31.823 0.030 0.000 0.648 272 V HN 0.520 nan 8.190 nan 0.000 0.447 273 R N 0.309 120.856 120.500 0.078 0.000 2.083 273 R HA -0.193 4.149 4.340 0.002 0.000 0.237 273 R C 2.322 178.659 176.300 0.063 0.000 1.137 273 R CA 1.781 57.918 56.100 0.061 0.000 0.951 273 R CB -0.512 29.813 30.300 0.041 0.000 0.851 273 R HN 0.482 nan 8.270 nan 0.000 0.434 274 A N 0.193 123.049 122.820 0.060 0.000 1.908 274 A HA -0.218 4.103 4.320 0.002 0.000 0.218 274 A C 1.827 179.387 177.584 -0.041 0.000 1.181 274 A CA 1.923 53.959 52.037 -0.003 0.000 0.627 274 A CB -0.817 18.151 19.000 -0.053 0.000 0.818 274 A HN 0.541 nan 8.150 nan 0.000 0.445 275 H N -1.095 117.992 119.070 0.029 0.000 2.389 275 H HA 0.035 4.593 4.556 0.002 0.000 0.299 275 H C 2.359 177.706 175.328 0.032 0.000 1.081 275 H CA 1.383 57.451 56.048 0.033 0.000 1.345 275 H CB 0.036 29.815 29.762 0.027 0.000 1.393 275 H HN 0.249 nan 8.280 nan 0.000 0.520 276 R N 0.810 121.390 120.500 0.134 0.000 2.096 276 R HA -0.107 4.234 4.340 0.002 0.000 0.235 276 R C 1.923 178.267 176.300 0.072 0.000 1.127 276 R CA 1.240 57.392 56.100 0.088 0.000 0.968 276 R CB -0.158 30.181 30.300 0.065 0.000 0.861 276 R HN 0.581 nan 8.270 nan 0.000 0.440 277 E N 0.176 120.410 120.200 0.058 0.000 2.047 277 E HA -0.113 4.239 4.350 0.002 0.000 0.191 277 E C 2.017 178.655 176.600 0.062 0.000 0.987 277 E CA 1.148 57.579 56.400 0.052 0.000 0.799 277 E CB -0.104 29.619 29.700 0.040 0.000 0.752 277 E HN 0.292 nan 8.360 nan 0.000 0.449 278 A N 1.190 124.037 122.820 0.044 0.000 1.902 278 A HA -0.150 4.171 4.320 0.002 0.000 0.217 278 A C 2.183 179.848 177.584 0.134 0.000 1.181 278 A CA 1.059 53.134 52.037 0.062 0.000 0.623 278 A CB -0.622 18.362 19.000 -0.026 0.000 0.818 278 A HN 0.133 nan 8.150 nan 0.000 0.443 279 L N -0.694 120.602 121.223 0.121 0.000 2.201 279 L HA -0.089 4.252 4.340 0.002 0.000 0.212 279 L C 2.764 179.735 176.870 0.168 0.000 1.105 279 L CA 0.779 55.720 54.840 0.169 0.000 0.775 279 L CB -0.673 41.462 42.059 0.127 0.000 0.913 279 L HN 0.501 nan 8.230 nan 0.000 0.440 280 G N -0.349 108.523 108.800 0.120 0.000 2.440 280 G HA2 -0.195 3.767 3.960 0.002 0.000 0.218 280 G HA3 -0.195 3.767 3.960 0.002 0.000 0.218 280 G C 1.560 176.522 174.900 0.103 0.000 1.154 280 G CA 0.975 46.132 45.100 0.095 0.000 0.767 280 G HN 0.187 nan 8.290 nan 0.000 0.552 281 V N -0.286 119.703 119.914 0.125 0.000 2.255 281 V HA -0.078 4.043 4.120 0.002 0.000 0.243 281 V C 2.293 178.475 176.094 0.147 0.000 1.038 281 V CA 1.494 63.865 62.300 0.119 0.000 1.008 281 V CB -0.671 31.230 31.823 0.131 0.000 0.645 281 V HN 0.597 nan 8.190 nan 0.000 0.449 282 W N 1.419 122.745 121.300 0.043 0.000 2.317 282 W HA -0.213 4.448 4.660 0.002 0.000 0.318 282 W C 2.337 178.903 176.519 0.079 0.000 1.227 282 W CA 2.311 59.689 57.345 0.055 0.000 1.269 282 W CB -0.166 29.312 29.460 0.031 0.000 1.155 282 W HN 0.398 nan 8.180 nan 0.000 0.484 283 E N -0.179 120.166 120.200 0.241 0.000 2.268 283 E HA -0.121 4.230 4.350 0.002 0.000 0.195 283 E C 2.163 178.795 176.600 0.054 0.000 0.995 283 E CA 0.885 57.378 56.400 0.154 0.000 0.836 283 E CB -0.259 29.539 29.700 0.163 0.000 0.763 283 E HN 0.225 nan 8.360 nan 0.000 0.491 284 A N 0.590 123.426 122.820 0.027 0.000 2.072 284 A HA 0.016 4.337 4.320 0.002 0.000 0.216 284 A C 2.013 179.564 177.584 -0.056 0.000 1.156 284 A CA 0.492 52.527 52.037 -0.004 0.000 0.701 284 A CB -0.055 18.949 19.000 0.007 0.000 0.816 284 A HN 0.096 nan 8.150 nan 0.000 0.458 285 L N -2.684 118.469 121.223 -0.116 0.000 2.221 285 L HA 0.158 4.499 4.340 0.002 0.000 0.202 285 L C 1.488 178.216 176.870 -0.237 0.000 1.074 285 L CA 0.159 54.885 54.840 -0.190 0.000 0.795 285 L CB -0.514 41.388 42.059 -0.261 0.000 0.960 285 L HN 0.426 nan 8.230 nan 0.000 0.458 286 Y N 0.000 120.027 120.300 -0.455 0.000 2.660 286 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 286 Y CA 0.000 57.874 58.100 -0.377 0.000 1.940 286 Y CB 0.000 38.173 38.460 -0.479 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758