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 1rn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDFDXXX XXXXXFXXXX DATA SEQUENCE RQ 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 M N 2.517 122.076 119.600 -0.069 0.000 2.535 2 M HA 0.636 5.111 4.480 -0.007 0.000 0.314 2 M C -0.864 175.387 176.300 -0.081 0.000 1.153 2 M CA -0.601 54.649 55.300 -0.084 0.000 0.924 2 M CB 2.590 35.146 32.600 -0.073 0.000 1.710 2 M HN 0.343 nan 8.290 nan 0.000 0.451 3 K N 1.987 122.322 120.400 -0.108 0.000 2.535 3 K HA 0.406 4.722 4.320 -0.007 0.000 0.251 3 K C -1.538 174.986 176.600 -0.127 0.000 0.942 3 K CA -0.625 55.592 56.287 -0.116 0.000 0.798 3 K CB 2.417 34.828 32.500 -0.148 0.000 1.267 3 K HN 0.658 nan 8.250 nan 0.000 0.434 4 K N 3.586 123.931 120.400 -0.092 0.000 2.339 4 K HA 0.355 4.670 4.320 -0.007 0.000 0.286 4 K C -0.234 176.309 176.600 -0.096 0.000 1.050 4 K CA -0.065 56.176 56.287 -0.077 0.000 0.956 4 K CB 0.613 33.085 32.500 -0.046 0.000 0.990 4 K HN 0.446 nan 8.250 nan 0.000 0.475 5 I N 2.973 123.485 120.570 -0.097 0.000 2.466 5 I HA 0.095 4.261 4.170 -0.007 0.000 0.289 5 I C -0.535 175.570 176.117 -0.019 0.000 1.026 5 I CA -0.988 60.260 61.300 -0.086 0.000 1.078 5 I CB 1.967 39.870 38.000 -0.161 0.000 1.249 5 I HN 0.451 nan 8.210 nan 0.000 0.429 6 D N 5.612 126.018 120.400 0.009 0.000 2.425 6 D HA 0.254 4.890 4.640 -0.007 0.000 0.247 6 D C -0.481 175.861 176.300 0.070 0.000 1.147 6 D CA 0.427 54.456 54.000 0.047 0.000 0.879 6 D CB 1.346 42.196 40.800 0.083 0.000 1.179 6 D HN 0.013 nan 8.370 nan 0.000 0.456 7 V N 2.708 122.657 119.914 0.058 0.000 2.709 7 V HA 0.332 4.447 4.120 -0.007 0.000 0.308 7 V C 0.015 176.137 176.094 0.046 0.000 1.062 7 V CA -0.978 61.359 62.300 0.062 0.000 0.901 7 V CB 2.261 34.120 31.823 0.061 0.000 1.003 7 V HN 0.331 nan 8.190 nan 0.000 0.425 8 K N 4.243 124.668 120.400 0.041 0.000 2.307 8 K HA 0.624 4.940 4.320 -0.007 0.000 0.263 8 K C -1.012 175.606 176.600 0.030 0.000 0.973 8 K CA -0.617 55.685 56.287 0.026 0.000 0.846 8 K CB 1.257 33.763 32.500 0.009 0.000 1.100 8 K HN 0.656 nan 8.250 nan 0.000 0.438 9 I N 6.580 127.167 120.570 0.029 0.000 2.396 9 I HA 0.015 4.180 4.170 -0.007 0.000 0.289 9 I C 0.910 177.045 176.117 0.029 0.000 1.056 9 I CA -0.112 61.209 61.300 0.035 0.000 1.365 9 I CB 0.876 38.896 38.000 0.034 0.000 1.407 9 I HN 0.663 nan 8.210 nan 0.000 0.509 10 L N 4.478 125.723 121.223 0.036 0.000 2.463 10 L HA 0.221 4.557 4.340 -0.007 0.000 0.219 10 L C 0.529 177.422 176.870 0.038 0.000 1.088 10 L CA 0.450 55.308 54.840 0.031 0.000 0.849 10 L CB 0.005 42.083 42.059 0.031 0.000 1.012 10 L HN 0.599 nan 8.230 nan 0.000 0.468 11 D N 0.498 120.930 120.400 0.054 0.000 2.629 11 D HA 0.198 4.833 4.640 -0.007 0.000 0.250 11 D C -1.994 174.330 176.300 0.041 0.000 1.126 11 D CA -1.795 52.241 54.000 0.059 0.000 0.852 11 D CB 2.735 43.599 40.800 0.108 0.000 1.335 11 D HN -0.193 nan 8.370 nan 0.000 0.518 12 P HA -0.030 nan 4.420 nan 0.000 0.230 12 P C 0.896 178.169 177.300 -0.046 0.000 1.158 12 P CA 0.424 63.517 63.100 -0.012 0.000 0.769 12 P CB 0.464 32.152 31.700 -0.020 0.000 0.807 13 R N -0.477 119.975 120.500 -0.079 0.000 2.193 13 R HA 0.085 4.421 4.340 -0.007 0.000 0.213 13 R C 0.658 176.902 176.300 -0.094 0.000 1.055 13 R CA 0.146 56.114 56.100 -0.220 0.000 0.995 13 R CB -0.323 29.636 30.300 -0.569 0.000 0.893 13 R HN 0.060 nan 8.270 nan 0.000 0.459 14 V N 1.088 121.040 119.914 0.062 0.000 2.521 14 V HA 0.181 4.296 4.120 -0.007 0.000 0.286 14 V C 1.288 177.420 176.094 0.064 0.000 1.034 14 V CA 1.117 63.494 62.300 0.129 0.000 1.045 14 V CB 0.827 32.734 31.823 0.140 0.000 0.974 14 V HN 0.724 nan 8.190 nan 0.000 0.480 15 G N 4.141 112.982 108.800 0.068 0.000 2.176 15 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.253 15 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.253 15 G C 0.724 175.634 174.900 0.016 0.000 0.979 15 G CA 0.490 45.613 45.100 0.039 0.000 0.641 15 G HN 0.568 nan 8.290 nan 0.000 0.530 16 K N -0.624 119.772 120.400 -0.006 0.000 3.857 16 K HA 0.301 4.617 4.320 -0.007 0.000 0.259 16 K C 1.775 178.341 176.600 -0.057 0.000 1.373 16 K CA 0.453 56.717 56.287 -0.039 0.000 1.484 16 K CB -0.451 32.008 32.500 -0.069 0.000 2.418 16 K HN 0.063 nan 8.250 nan 0.000 0.500 17 E N 0.688 120.789 120.200 -0.165 0.000 2.153 17 E HA -0.004 4.342 4.350 -0.007 0.000 0.194 17 E C 0.021 176.587 176.600 -0.057 0.000 0.988 17 E CA 1.087 57.355 56.400 -0.219 0.000 0.811 17 E CB -0.007 29.395 29.700 -0.498 0.000 0.746 17 E HN 0.185 nan 8.360 nan 0.000 0.466 18 F N 0.867 120.821 119.950 0.006 0.000 2.311 18 F HA 0.329 4.856 4.527 0.000 0.000 0.371 18 F C -2.111 173.693 175.800 0.007 0.000 1.083 18 F CA -3.183 54.821 58.000 0.007 0.000 1.113 18 F CB 1.256 40.261 39.000 0.008 0.000 1.349 18 F HN -0.262 nan 8.300 nan 0.000 0.470 19 P HA -0.094 nan 4.420 nan 0.000 0.265 19 P C -0.162 177.190 177.300 0.085 0.000 1.187 19 P CA -0.166 62.993 63.100 0.099 0.000 0.766 19 P CB 0.537 32.280 31.700 0.071 0.000 0.820 20 L N 5.598 126.858 121.223 0.062 0.000 2.506 20 L HA 0.098 4.434 4.340 -0.007 0.000 0.281 20 L C -1.758 175.125 176.870 0.023 0.000 1.228 20 L CA -1.458 53.410 54.840 0.047 0.000 0.850 20 L CB -1.272 40.810 42.059 0.039 0.000 1.110 20 L HN 0.338 nan 8.230 nan 0.000 0.496 21 P HA 0.134 nan 4.420 nan 0.000 0.265 21 P C -1.041 176.216 177.300 -0.072 0.000 1.187 21 P CA 0.205 63.281 63.100 -0.040 0.000 0.766 21 P CB 0.427 32.100 31.700 -0.045 0.000 0.820 22 T N 1.091 115.578 114.554 -0.111 0.000 2.900 22 T HA 0.380 4.725 4.350 -0.007 0.000 0.303 22 T C -0.921 173.671 174.700 -0.180 0.000 1.142 22 T CA -0.548 61.491 62.100 -0.101 0.000 1.007 22 T CB 0.615 69.484 68.868 0.002 0.000 1.156 22 T HN 0.085 nan 8.240 nan 0.000 0.490 23 Y N 1.061 121.388 120.300 0.047 0.000 2.377 23 Y HA 0.433 4.979 4.550 -0.007 0.000 0.330 23 Y C 1.663 177.582 175.900 0.033 0.000 1.108 23 Y CA -0.453 57.673 58.100 0.042 0.000 1.308 23 Y CB 0.662 39.146 38.460 0.040 0.000 1.216 23 Y HN 0.926 nan 8.280 nan 0.000 0.518 24 A N 2.444 125.360 122.820 0.160 0.000 1.902 24 A HA -0.064 4.251 4.320 -0.007 0.000 0.217 24 A C 1.142 178.787 177.584 0.101 0.000 1.181 24 A CA 1.941 54.040 52.037 0.103 0.000 0.623 24 A CB -0.624 18.422 19.000 0.077 0.000 0.818 24 A HN 0.735 nan 8.150 nan 0.000 0.443 25 T N -4.862 109.762 114.554 0.116 0.000 2.865 25 T HA 0.449 4.795 4.350 -0.007 0.000 0.294 25 T C 0.785 175.518 174.700 0.055 0.000 1.119 25 T CA 0.229 62.373 62.100 0.073 0.000 1.007 25 T CB 1.337 70.235 68.868 0.050 0.000 1.225 25 T HN 0.497 nan 8.240 nan 0.000 0.515 26 S N -0.540 115.170 115.700 0.016 0.000 2.474 26 S HA 0.103 4.569 4.470 -0.007 0.000 0.235 26 S C 1.807 176.377 174.600 -0.050 0.000 0.997 26 S CA 0.778 58.961 58.200 -0.028 0.000 0.949 26 S CB -0.804 62.382 63.200 -0.022 0.000 0.766 26 S HN 1.176 nan 8.310 nan 0.000 0.517 27 G N 0.470 109.260 108.800 -0.017 0.000 3.126 27 G HA2 0.330 4.285 3.960 -0.007 0.000 0.224 27 G HA3 0.330 4.285 3.960 -0.007 0.000 0.224 27 G C 0.034 174.936 174.900 0.004 0.000 1.142 27 G CA -0.414 44.677 45.100 -0.016 0.000 0.759 27 G HN 0.453 nan 8.290 nan 0.000 0.550 28 S N 0.401 116.121 115.700 0.034 0.000 2.549 28 S HA 0.444 4.910 4.470 -0.007 0.000 0.279 28 S C 1.446 176.113 174.600 0.111 0.000 1.321 28 S CA 0.075 58.342 58.200 0.111 0.000 1.054 28 S CB 1.754 65.096 63.200 0.236 0.000 0.899 28 S HN 0.375 nan 8.310 nan 0.000 0.497 29 A N 3.163 126.061 122.820 0.131 0.000 1.935 29 A HA 0.422 4.737 4.320 -0.007 0.000 0.214 29 A C 1.116 178.869 177.584 0.283 0.000 1.178 29 A CA 0.784 52.903 52.037 0.136 0.000 0.640 29 A CB -0.399 18.654 19.000 0.088 0.000 0.825 29 A HN 0.816 nan 8.150 nan 0.000 0.447 30 G N -0.950 108.025 108.800 0.291 0.000 2.569 30 G HA2 0.570 4.526 3.960 -0.007 0.000 0.300 30 G HA3 0.570 4.526 3.960 -0.007 0.000 0.300 30 G C -1.054 173.907 174.900 0.103 0.000 1.269 30 G CA -0.519 44.719 45.100 0.231 0.000 0.959 30 G HN 0.608 nan 8.290 nan 0.000 0.478 31 L N -1.405 119.742 121.223 -0.127 0.000 2.354 31 L HA 0.618 4.954 4.340 -0.007 0.000 0.269 31 L C -0.618 176.169 176.870 -0.139 0.000 1.005 31 L CA -1.287 53.367 54.840 -0.309 0.000 0.819 31 L CB 1.668 43.316 42.059 -0.685 0.000 1.311 31 L HN 0.297 nan 8.230 nan 0.000 0.423 32 D N 2.535 122.874 120.400 -0.103 0.000 2.304 32 D HA 0.434 5.069 4.640 -0.007 0.000 0.250 32 D C -0.548 175.721 176.300 -0.052 0.000 1.107 32 D CA -0.020 53.947 54.000 -0.055 0.000 0.885 32 D CB 2.098 42.880 40.800 -0.030 0.000 1.192 32 D HN 0.441 nan 8.370 nan 0.000 0.436 33 L N 2.292 123.490 121.223 -0.041 0.000 2.309 33 L HA 0.428 4.764 4.340 -0.007 0.000 0.282 33 L C 0.667 177.513 176.870 -0.040 0.000 1.036 33 L CA -0.695 54.124 54.840 -0.034 0.000 0.806 33 L CB 1.352 43.392 42.059 -0.032 0.000 1.220 33 L HN 0.100 nan 8.230 nan 0.000 0.429 34 R N 1.641 122.112 120.500 -0.049 0.000 2.604 34 R HA 0.628 4.964 4.340 -0.007 0.000 0.287 34 R C -0.367 175.838 176.300 -0.159 0.000 0.970 34 R CA -0.781 55.263 56.100 -0.093 0.000 0.946 34 R CB 1.768 32.017 30.300 -0.086 0.000 1.127 34 R HN 0.710 nan 8.270 nan 0.000 0.473 35 A N 1.662 124.357 122.820 -0.209 0.000 2.451 35 A HA 0.089 4.405 4.320 -0.007 0.000 0.266 35 A C -0.079 177.204 177.584 -0.502 0.000 1.119 35 A CA -0.290 51.600 52.037 -0.245 0.000 0.786 35 A CB 0.182 19.078 19.000 -0.173 0.000 1.061 35 A HN 0.832 nan 8.150 nan 0.000 0.503 36 C N 6.027 125.112 119.300 -0.359 0.000 2.146 36 C HA 0.680 5.135 4.460 -0.007 0.000 0.338 36 C C -0.371 174.535 174.990 -0.140 0.000 1.074 36 C CA -0.433 58.363 59.018 -0.370 0.000 1.527 36 C CB -2.525 25.197 27.740 -0.030 0.000 1.915 36 C HN 0.710 nan 8.230 nan 0.000 0.453 37 L N 5.497 126.619 121.223 -0.168 0.000 2.371 37 L HA 0.507 4.843 4.340 -0.007 0.000 0.262 37 L C 0.700 177.657 176.870 0.144 0.000 1.006 37 L CA -0.583 54.257 54.840 -0.000 0.000 0.818 37 L CB 1.785 43.814 42.059 -0.049 0.000 1.354 37 L HN 0.428 nan 8.230 nan 0.000 0.415 38 N N 0.026 118.796 118.700 0.117 0.000 2.300 38 N HA 0.036 4.772 4.740 -0.007 0.000 0.179 38 N C -0.515 175.050 175.510 0.092 0.000 1.016 38 N CA 0.844 53.966 53.050 0.120 0.000 0.876 38 N CB 0.331 38.863 38.487 0.075 0.000 0.979 38 N HN 0.585 nan 8.380 nan 0.000 0.432 39 D N -1.069 119.367 120.400 0.060 0.000 2.583 39 D HA 0.336 4.971 4.640 -0.007 0.000 0.248 39 D C -0.750 175.561 176.300 0.017 0.000 1.209 39 D CA -0.597 53.425 54.000 0.038 0.000 0.848 39 D CB 2.294 43.109 40.800 0.025 0.000 1.431 39 D HN -0.028 nan 8.370 nan 0.000 0.436 40 A N 0.488 123.309 122.820 0.002 0.000 2.555 40 A HA 0.335 4.651 4.320 -0.007 0.000 0.233 40 A C -0.065 177.513 177.584 -0.011 0.000 1.060 40 A CA 0.090 52.116 52.037 -0.019 0.000 0.759 40 A CB 0.314 19.290 19.000 -0.040 0.000 0.995 40 A HN 0.271 nan 8.150 nan 0.000 0.506 41 V N 2.351 122.259 119.914 -0.010 0.000 2.444 41 V HA 0.326 4.441 4.120 -0.007 0.000 0.294 41 V C -0.126 175.975 176.094 0.011 0.000 1.022 41 V CA -0.529 61.776 62.300 0.009 0.000 0.850 41 V CB 1.437 33.274 31.823 0.023 0.000 0.992 41 V HN 0.988 nan 8.190 nan 0.000 0.426 42 E N 3.759 123.965 120.200 0.011 0.000 2.194 42 E HA 0.475 4.820 4.350 -0.007 0.000 0.284 42 E C -1.090 175.541 176.600 0.052 0.000 1.035 42 E CA -0.280 56.130 56.400 0.016 0.000 0.836 42 E CB 1.332 31.034 29.700 0.003 0.000 1.070 42 E HN 0.535 nan 8.360 nan 0.000 0.401 43 L N 4.575 125.853 121.223 0.091 0.000 2.318 43 L HA 0.626 4.961 4.340 -0.007 0.000 0.277 43 L C -0.525 176.404 176.870 0.100 0.000 1.008 43 L CA -0.388 54.516 54.840 0.106 0.000 0.846 43 L CB 0.968 43.111 42.059 0.138 0.000 1.220 43 L HN 0.643 nan 8.230 nan 0.000 0.423 44 A N 6.324 129.190 122.820 0.076 0.000 2.366 44 A HA 0.610 4.926 4.320 -0.007 0.000 0.249 44 A C -2.369 175.253 177.584 0.063 0.000 1.084 44 A CA -1.115 50.960 52.037 0.064 0.000 0.794 44 A CB -0.571 18.460 19.000 0.052 0.000 1.034 44 A HN 0.630 nan 8.150 nan 0.000 0.491 45 P HA 0.219 nan 4.420 nan 0.000 0.262 45 P C 1.007 178.347 177.300 0.066 0.000 1.182 45 P CA 1.964 65.082 63.100 0.030 0.000 0.761 45 P CB 0.533 32.245 31.700 0.020 0.000 0.795 46 G N 1.944 110.797 108.800 0.089 0.000 2.234 46 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.260 46 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.260 46 G C 0.109 175.202 174.900 0.322 0.000 0.987 46 G CA -0.079 45.163 45.100 0.236 0.000 0.625 46 G HN 0.493 nan 8.290 nan 0.000 0.532 47 D N 0.550 121.085 120.400 0.225 0.000 2.348 47 D HA 0.653 5.288 4.640 -0.007 0.000 0.249 47 D C 0.374 176.841 176.300 0.277 0.000 1.110 47 D CA 0.476 54.596 54.000 0.199 0.000 0.967 47 D CB 1.157 42.027 40.800 0.117 0.000 1.139 47 D HN 0.091 nan 8.370 nan 0.000 0.466 48 T N -0.095 114.560 114.554 0.169 0.000 2.876 48 T HA 0.570 4.916 4.350 -0.007 0.000 0.289 48 T C -0.412 174.338 174.700 0.084 0.000 1.014 48 T CA -0.578 61.608 62.100 0.144 0.000 0.986 48 T CB 1.867 70.762 68.868 0.044 0.000 1.021 48 T HN 0.218 nan 8.240 nan 0.000 0.458 49 T N 2.017 116.617 114.554 0.078 0.000 2.909 49 T HA 0.578 4.923 4.350 -0.007 0.000 0.299 49 T C -1.569 173.155 174.700 0.039 0.000 1.073 49 T CA -0.619 61.512 62.100 0.052 0.000 0.999 49 T CB 1.129 70.030 68.868 0.055 0.000 1.098 49 T HN 0.369 nan 8.240 nan 0.000 0.477 50 L N 5.667 126.905 121.223 0.026 0.000 2.278 50 L HA 0.610 4.945 4.340 -0.007 0.000 0.287 50 L C -0.738 176.142 176.870 0.017 0.000 1.072 50 L CA -0.051 54.801 54.840 0.020 0.000 0.819 50 L CB 0.716 42.784 42.059 0.015 0.000 1.176 50 L HN 0.465 nan 8.230 nan 0.000 0.435 51 V N 8.118 128.039 119.914 0.012 0.000 2.370 51 V HA 0.442 4.557 4.120 -0.007 0.000 0.279 51 V C -2.025 174.068 176.094 -0.001 0.000 1.029 51 V CA -1.605 60.696 62.300 0.001 0.000 0.870 51 V CB 1.272 33.091 31.823 -0.007 0.000 0.984 51 V HN 0.700 nan 8.190 nan 0.000 0.451 52 P HA 0.221 nan 4.420 nan 0.000 0.274 52 P C 0.777 178.072 177.300 -0.007 0.000 1.231 52 P CA -0.169 62.937 63.100 0.010 0.000 0.790 52 P CB 0.648 32.362 31.700 0.022 0.000 0.951 53 T N -2.835 111.728 114.554 0.014 0.000 3.014 53 T HA 0.252 4.597 4.350 -0.007 0.000 0.250 53 T C 1.350 176.075 174.700 0.042 0.000 1.060 53 T CA 0.519 62.625 62.100 0.010 0.000 1.040 53 T CB -0.849 68.034 68.868 0.026 0.000 0.971 53 T HN 0.643 nan 8.240 nan 0.000 0.497 54 G N 1.564 110.399 108.800 0.059 0.000 2.153 54 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.252 54 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.252 54 G C -0.176 174.767 174.900 0.072 0.000 0.994 54 G CA 0.550 45.699 45.100 0.081 0.000 0.698 54 G HN 1.137 nan 8.290 nan 0.000 0.521 55 L N -3.928 117.334 121.223 0.065 0.000 2.469 55 L HA 1.042 5.378 4.340 -0.007 0.000 0.256 55 L C -0.327 176.582 176.870 0.066 0.000 1.006 55 L CA -0.986 53.891 54.840 0.063 0.000 0.832 55 L CB 1.516 43.616 42.059 0.068 0.000 1.421 55 L HN 1.133 nan 8.230 nan 0.000 0.410 56 A N 1.978 124.831 122.820 0.055 0.000 2.355 56 A HA 0.918 5.234 4.320 -0.007 0.000 0.317 56 A C -0.553 177.078 177.584 0.078 0.000 1.094 56 A CA -0.561 51.504 52.037 0.047 0.000 0.764 56 A CB 1.100 20.090 19.000 -0.017 0.000 1.230 56 A HN 1.137 nan 8.150 nan 0.000 0.448 57 I N -0.839 119.806 120.570 0.124 0.000 2.797 57 I HA 0.595 4.761 4.170 -0.007 0.000 0.307 57 I C -0.376 175.866 176.117 0.207 0.000 1.033 57 I CA -0.659 60.739 61.300 0.164 0.000 1.071 57 I CB 2.162 40.293 38.000 0.218 0.000 1.255 57 I HN 0.791 nan 8.210 nan 0.000 0.445 58 H N 4.743 123.855 119.070 0.071 0.000 2.953 58 H HA 0.447 4.999 4.556 -0.007 0.000 0.290 58 H C 0.051 175.424 175.328 0.075 0.000 1.113 58 H CA -0.553 55.531 56.048 0.060 0.000 1.454 58 H CB 1.587 31.361 29.762 0.021 0.000 1.525 58 H HN 0.807 nan 8.280 nan 0.000 0.505 59 I N 3.784 124.368 120.570 0.024 0.000 2.226 59 I HA -0.305 3.860 4.170 -0.007 0.000 0.245 59 I C 2.083 178.070 176.117 -0.217 0.000 1.100 59 I CA 1.717 63.006 61.300 -0.018 0.000 1.374 59 I CB -0.141 37.937 38.000 0.131 0.000 1.057 59 I HN 0.863 nan 8.210 nan 0.000 0.413 60 A N -0.455 122.111 122.820 -0.423 0.000 3.275 60 A HA -0.339 3.977 4.320 -0.007 0.000 0.241 60 A C 1.023 178.507 177.584 -0.166 0.000 0.607 60 A CA 1.525 53.245 52.037 -0.528 0.000 1.181 60 A CB -1.887 16.685 19.000 -0.712 0.000 1.304 60 A HN 0.485 nan 8.150 nan 0.000 0.682 61 D N 0.861 121.198 120.400 -0.105 0.000 2.325 61 D HA 0.432 5.067 4.640 -0.007 0.000 0.251 61 D C -1.053 175.241 176.300 -0.009 0.000 1.196 61 D CA -1.325 52.649 54.000 -0.044 0.000 0.866 61 D CB 1.065 41.843 40.800 -0.037 0.000 1.101 61 D HN 0.298 nan 8.370 nan 0.000 0.476 62 P HA -0.032 nan 4.420 nan 0.000 0.234 62 P C 0.689 177.997 177.300 0.014 0.000 1.167 62 P CA 0.351 63.459 63.100 0.014 0.000 0.763 62 P CB 0.358 32.065 31.700 0.012 0.000 0.835 63 S N -0.788 114.919 115.700 0.011 0.000 2.603 63 S HA 0.157 4.622 4.470 -0.007 0.000 0.220 63 S C 0.777 175.394 174.600 0.029 0.000 0.967 63 S CA 0.177 58.385 58.200 0.014 0.000 0.920 63 S CB -0.313 62.892 63.200 0.007 0.000 0.773 63 S HN 0.135 nan 8.310 nan 0.000 0.529 64 L N 0.724 121.973 121.223 0.043 0.000 2.370 64 L HA 0.817 5.152 4.340 -0.007 0.000 0.266 64 L C -0.356 176.571 176.870 0.096 0.000 1.002 64 L CA -0.719 54.169 54.840 0.080 0.000 0.818 64 L CB 1.970 44.087 42.059 0.097 0.000 1.325 64 L HN 0.055 nan 8.230 nan 0.000 0.418 65 A N 1.570 124.455 122.820 0.108 0.000 2.530 65 A HA 0.989 5.304 4.320 -0.007 0.000 0.288 65 A C -1.345 176.270 177.584 0.051 0.000 1.172 65 A CA -0.409 51.676 52.037 0.080 0.000 0.733 65 A CB 1.903 20.921 19.000 0.029 0.000 1.320 65 A HN 0.740 nan 8.150 nan 0.000 0.419 66 A N 0.200 122.975 122.820 -0.075 0.000 2.380 66 A HA 0.822 5.138 4.320 -0.007 0.000 0.315 66 A C -0.654 176.807 177.584 -0.206 0.000 1.101 66 A CA -0.495 51.351 52.037 -0.318 0.000 0.771 66 A CB 0.907 19.510 19.000 -0.662 0.000 1.287 66 A HN 0.775 nan 8.150 nan 0.000 0.436 67 M N 2.199 121.671 119.600 -0.213 0.000 2.253 67 M HA 0.420 4.896 4.480 -0.007 0.000 0.314 67 M C -0.768 175.449 176.300 -0.138 0.000 1.019 67 M CA 0.099 55.319 55.300 -0.133 0.000 0.932 67 M CB 1.881 34.434 32.600 -0.078 0.000 1.606 67 M HN 0.656 nan 8.290 nan 0.000 0.430 68 M N 4.440 123.974 119.600 -0.110 0.000 2.216 68 M HA 0.611 5.087 4.480 -0.007 0.000 0.356 68 M C -0.969 175.300 176.300 -0.052 0.000 1.205 68 M CA -0.187 55.062 55.300 -0.085 0.000 1.122 68 M CB 0.892 33.448 32.600 -0.074 0.000 1.571 68 M HN 0.599 nan 8.290 nan 0.000 0.464 69 L N 2.828 124.027 121.223 -0.040 0.000 2.350 69 L HA 0.667 5.003 4.340 -0.007 0.000 0.260 69 L C -2.490 174.371 176.870 -0.016 0.000 1.015 69 L CA -2.351 52.476 54.840 -0.020 0.000 0.821 69 L CB 1.967 44.016 42.059 -0.016 0.000 1.370 69 L HN 0.367 nan 8.230 nan 0.000 0.416 70 P HA 0.149 nan 4.420 nan 0.000 0.270 70 P C -1.036 176.257 177.300 -0.012 0.000 1.223 70 P CA -0.282 62.809 63.100 -0.015 0.000 0.785 70 P CB 0.435 32.125 31.700 -0.016 0.000 0.923 71 R N 0.751 121.243 120.500 -0.014 0.000 2.441 71 R HA 0.153 4.488 4.340 -0.007 0.000 0.284 71 R C 1.621 177.925 176.300 0.006 0.000 1.070 71 R CA -0.041 56.059 56.100 -0.001 0.000 1.047 71 R CB 0.424 30.727 30.300 0.004 0.000 1.016 71 R HN 0.561 nan 8.270 nan 0.000 0.477 72 S N 1.720 117.428 115.700 0.014 0.000 2.368 72 S HA -0.117 4.349 4.470 -0.007 0.000 0.224 72 S C 1.968 176.596 174.600 0.047 0.000 1.029 72 S CA 0.991 59.202 58.200 0.018 0.000 0.988 72 S CB -0.357 62.843 63.200 0.001 0.000 0.838 72 S HN 0.786 nan 8.310 nan 0.000 0.462 73 G N 2.097 110.930 108.800 0.054 0.000 2.421 73 G HA2 -0.045 3.910 3.960 -0.007 0.000 0.216 73 G HA3 -0.045 3.910 3.960 -0.007 0.000 0.216 73 G C 1.493 176.464 174.900 0.118 0.000 1.171 73 G CA 0.927 46.081 45.100 0.091 0.000 0.775 73 G HN 0.489 nan 8.290 nan 0.000 0.543 74 L N 0.770 122.053 121.223 0.099 0.000 2.042 74 L HA -0.054 4.281 4.340 -0.007 0.000 0.210 74 L C 3.171 180.028 176.870 -0.022 0.000 1.076 74 L CA 1.235 56.114 54.840 0.065 0.000 0.749 74 L CB -0.675 41.354 42.059 -0.049 0.000 0.893 74 L HN 0.354 nan 8.230 nan 0.000 0.432 75 G N -1.438 107.344 108.800 -0.030 0.000 2.414 75 G HA2 -0.328 3.627 3.960 -0.007 0.000 0.215 75 G HA3 -0.328 3.627 3.960 -0.007 0.000 0.215 75 G C 1.362 176.232 174.900 -0.051 0.000 1.188 75 G CA 1.028 46.090 45.100 -0.063 0.000 0.783 75 G HN 0.417 nan 8.290 nan 0.000 0.537 76 H N 0.702 119.722 119.070 -0.083 0.000 2.299 76 H HA 0.113 4.665 4.556 -0.008 0.000 0.302 76 H C 2.461 177.712 175.328 -0.128 0.000 1.078 76 H CA 1.907 57.901 56.048 -0.090 0.000 1.323 76 H CB 0.052 29.773 29.762 -0.068 0.000 1.381 76 H HN 0.300 nan 8.280 nan 0.000 0.498 77 K N -1.225 119.038 120.400 -0.228 0.000 2.137 77 K HA -0.002 4.314 4.320 -0.007 0.000 0.202 77 K C 1.204 177.476 176.600 -0.545 0.000 1.052 77 K CA 0.923 56.950 56.287 -0.433 0.000 0.961 77 K CB 0.315 32.562 32.500 -0.421 0.000 0.741 77 K HN 0.506 nan 8.250 nan 0.000 0.452 78 H N -0.977 118.011 119.070 -0.136 0.000 2.827 78 H HA 0.152 4.704 4.556 -0.007 0.000 0.269 78 H C 0.851 176.027 175.328 -0.253 0.000 1.031 78 H CA 0.653 56.609 56.048 -0.154 0.000 1.202 78 H CB 1.246 30.913 29.762 -0.158 0.000 1.511 78 H HN 0.388 nan 8.280 nan 0.000 0.517 79 G N 2.052 110.740 108.800 -0.188 0.000 2.225 79 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.267 79 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.267 79 G C 0.023 174.705 174.900 -0.364 0.000 1.024 79 G CA 0.091 45.024 45.100 -0.279 0.000 0.784 79 G HN 0.207 nan 8.290 nan 0.000 0.507 80 I N 1.204 121.561 120.570 -0.355 0.000 2.306 80 I HA 0.502 4.668 4.170 -0.007 0.000 0.288 80 I C 0.982 176.946 176.117 -0.254 0.000 1.036 80 I CA -0.743 60.308 61.300 -0.416 0.000 1.221 80 I CB 0.422 37.978 38.000 -0.739 0.000 1.385 80 I HN 0.269 nan 8.210 nan 0.000 0.472 81 V N 5.566 125.362 119.914 -0.196 0.000 3.149 81 V HA 0.631 4.746 4.120 -0.007 0.000 0.310 81 V C -0.538 175.583 176.094 0.046 0.000 1.353 81 V CA -1.009 61.248 62.300 -0.073 0.000 1.040 81 V CB 2.193 33.969 31.823 -0.078 0.000 1.136 81 V HN 0.340 nan 8.190 nan 0.000 0.477 82 L N 0.711 122.009 121.223 0.125 0.000 2.317 82 L HA 0.614 4.949 4.340 -0.007 0.000 0.281 82 L C 1.621 178.642 176.870 0.251 0.000 1.024 82 L CA -0.027 54.899 54.840 0.143 0.000 0.810 82 L CB 1.632 43.731 42.059 0.066 0.000 1.240 82 L HN 0.944 nan 8.230 nan 0.000 0.427 83 G N 1.603 110.514 108.800 0.185 0.000 2.448 83 G HA2 -0.224 3.731 3.960 -0.007 0.000 0.219 83 G HA3 -0.224 3.731 3.960 -0.007 0.000 0.219 83 G C 0.959 175.804 174.900 -0.091 0.000 1.127 83 G CA 0.526 45.639 45.100 0.021 0.000 0.766 83 G HN 0.782 nan 8.290 nan 0.000 0.552 84 N N 0.512 119.195 118.700 -0.028 0.000 2.270 84 N HA 0.120 4.856 4.740 -0.007 0.000 0.198 84 N C 1.433 176.937 175.510 -0.010 0.000 1.117 84 N CA 0.425 53.449 53.050 -0.044 0.000 0.845 84 N CB 0.299 38.758 38.487 -0.047 0.000 0.980 84 N HN 0.405 nan 8.380 nan 0.000 0.486 85 L N -2.415 118.833 121.223 0.043 0.000 3.370 85 L HA -0.270 4.066 4.340 -0.007 0.000 0.308 85 L C -0.520 176.372 176.870 0.037 0.000 4.222 85 L CA 1.498 56.380 54.840 0.070 0.000 1.163 85 L CB -1.516 40.578 42.059 0.059 0.000 3.373 85 L HN 0.078 nan 8.230 nan 0.000 0.809 86 V N -0.142 119.777 119.914 0.009 0.000 2.638 86 V HA 0.717 4.832 4.120 -0.007 0.000 0.306 86 V C 0.394 176.470 176.094 -0.030 0.000 1.052 86 V CA 0.055 62.349 62.300 -0.010 0.000 0.885 86 V CB 1.615 33.432 31.823 -0.009 0.000 0.999 86 V HN 0.293 nan 8.190 nan 0.000 0.424 87 G N 3.471 112.244 108.800 -0.046 0.000 2.322 87 G HA2 0.578 4.533 3.960 -0.007 0.000 0.309 87 G HA3 0.578 4.533 3.960 -0.007 0.000 0.309 87 G C -1.152 173.697 174.900 -0.084 0.000 1.121 87 G CA -0.374 44.685 45.100 -0.068 0.000 0.886 87 G HN 0.562 nan 8.290 nan 0.000 0.447 88 L N 4.389 125.558 121.223 -0.090 0.000 2.287 88 L HA 0.526 4.862 4.340 -0.007 0.000 0.287 88 L C -0.631 176.169 176.870 -0.118 0.000 1.022 88 L CA -0.914 53.874 54.840 -0.087 0.000 0.814 88 L CB 1.129 43.151 42.059 -0.061 0.000 1.217 88 L HN 0.290 nan 8.230 nan 0.000 0.420 89 I N 4.403 124.909 120.570 -0.107 0.000 2.312 89 I HA 0.311 4.476 4.170 -0.007 0.000 0.290 89 I C 0.021 176.134 176.117 -0.007 0.000 1.008 89 I CA -0.507 60.737 61.300 -0.092 0.000 1.226 89 I CB 0.753 38.718 38.000 -0.058 0.000 1.371 89 I HN 0.545 nan 8.210 nan 0.000 0.468 90 D N 3.826 124.236 120.400 0.017 0.000 2.339 90 D HA 0.054 4.690 4.640 -0.007 0.000 0.245 90 D C 1.313 177.703 176.300 0.149 0.000 1.115 90 D CA 0.087 54.135 54.000 0.079 0.000 0.917 90 D CB 1.472 42.325 40.800 0.089 0.000 1.192 90 D HN 0.603 nan 8.370 nan 0.000 0.428 91 S N 0.827 116.598 115.700 0.119 0.000 2.419 91 S HA -0.213 4.253 4.470 -0.007 0.000 0.233 91 S C 0.961 175.668 174.600 0.179 0.000 1.016 91 S CA 1.117 59.387 58.200 0.117 0.000 0.974 91 S CB -0.068 63.168 63.200 0.060 0.000 0.786 91 S HN 0.558 nan 8.310 nan 0.000 0.492 92 D N -0.803 119.718 120.400 0.202 0.000 2.340 92 D HA 0.047 4.683 4.640 -0.007 0.000 0.217 92 D C 0.104 176.544 176.300 0.234 0.000 1.081 92 D CA -0.640 53.508 54.000 0.247 0.000 0.842 92 D CB -0.901 39.996 40.800 0.161 0.000 0.934 92 D HN 0.604 nan 8.370 nan 0.000 0.511 93 Y N 1.563 121.936 120.300 0.122 0.000 2.436 93 Y HA 0.159 4.705 4.550 -0.007 0.000 0.336 93 Y C 0.850 176.803 175.900 0.088 0.000 1.049 93 Y CA 0.331 58.478 58.100 0.079 0.000 1.294 93 Y CB 0.815 39.312 38.460 0.061 0.000 1.179 93 Y HN -0.150 nan 8.280 nan 0.000 0.520 94 Q N 4.237 123.713 119.800 -0.540 0.000 2.149 94 Q HA 0.237 4.572 4.340 -0.007 0.000 0.221 94 Q C 0.679 176.320 176.000 -0.597 0.000 0.807 94 Q CA -0.137 55.399 55.803 -0.445 0.000 1.000 94 Q CB 1.192 29.729 28.738 -0.335 0.000 1.157 94 Q HN 0.915 nan 8.270 nan 0.000 0.487 95 G N 0.803 108.866 108.800 -1.228 0.000 2.621 95 G HA2 0.080 4.035 3.960 -0.007 0.000 0.271 95 G HA3 0.080 4.035 3.960 -0.007 0.000 0.271 95 G C -0.543 174.183 174.900 -0.290 0.000 1.236 95 G CA -0.377 44.296 45.100 -0.713 0.000 0.958 95 G HN 0.141 nan 8.290 nan 0.000 0.512 96 Q N -0.803 118.987 119.800 -0.016 0.000 2.330 96 Q HA 0.141 4.476 4.340 -0.007 0.000 0.279 96 Q C -0.101 176.045 176.000 0.243 0.000 1.024 96 Q CA -0.164 55.695 55.803 0.093 0.000 0.900 96 Q CB 0.323 29.105 28.738 0.073 0.000 1.221 96 Q HN 0.343 nan 8.270 nan 0.000 0.396 97 L N 4.882 126.228 121.223 0.205 0.000 2.418 97 L HA 0.152 4.488 4.340 -0.007 0.000 0.274 97 L C -0.172 176.755 176.870 0.095 0.000 1.135 97 L CA -0.076 54.871 54.840 0.178 0.000 0.870 97 L CB 0.400 42.532 42.059 0.122 0.000 1.154 97 L HN 0.621 nan 8.230 nan 0.000 0.462 98 M N 5.149 124.787 119.600 0.063 0.000 2.528 98 M HA 0.524 4.999 4.480 -0.007 0.000 0.321 98 M C -0.493 175.809 176.300 0.003 0.000 1.153 98 M CA -0.538 54.781 55.300 0.032 0.000 0.951 98 M CB 2.070 34.691 32.600 0.034 0.000 1.705 98 M HN 0.342 nan 8.290 nan 0.000 0.451 99 I N 0.904 121.475 120.570 0.001 0.000 2.382 99 I HA 0.237 4.402 4.170 -0.007 0.000 0.286 99 I C 0.257 176.377 176.117 0.006 0.000 1.002 99 I CA -0.557 60.740 61.300 -0.004 0.000 1.135 99 I CB 1.877 39.872 38.000 -0.008 0.000 1.288 99 I HN 0.649 nan 8.210 nan 0.000 0.448 100 S N 6.334 122.039 115.700 0.007 0.000 2.416 100 S HA 0.366 4.832 4.470 -0.007 0.000 0.302 100 S C -0.341 174.292 174.600 0.055 0.000 1.120 100 S CA -0.479 57.734 58.200 0.023 0.000 1.067 100 S CB 0.026 63.230 63.200 0.006 0.000 1.057 100 S HN 0.359 nan 8.310 nan 0.000 0.518 101 V N 6.989 126.942 119.914 0.066 0.000 2.383 101 V HA 0.454 4.570 4.120 -0.007 0.000 0.275 101 V C -0.321 175.873 176.094 0.166 0.000 1.036 101 V CA -0.777 61.571 62.300 0.081 0.000 0.889 101 V CB 0.817 32.665 31.823 0.042 0.000 0.985 101 V HN 0.905 nan 8.190 nan 0.000 0.459 102 W N 6.126 127.396 121.300 -0.050 0.000 2.600 102 W HA 0.493 5.148 4.660 -0.008 0.000 0.325 102 W C -0.341 176.140 176.519 -0.064 0.000 1.034 102 W CA -1.374 55.946 57.345 -0.043 0.000 1.226 102 W CB 1.295 30.733 29.460 -0.036 0.000 1.379 102 W HN 0.517 nan 8.180 nan 0.000 0.466 103 N N 5.487 124.077 118.700 -0.185 0.000 2.439 103 N HA 0.071 4.806 4.740 -0.007 0.000 0.243 103 N C 1.126 176.195 175.510 -0.734 0.000 1.088 103 N CA -0.079 52.744 53.050 -0.378 0.000 0.940 103 N CB 0.571 38.988 38.487 -0.116 0.000 1.180 103 N HN 0.711 nan 8.380 nan 0.000 0.505 104 R N 1.804 121.661 120.500 -1.072 0.000 2.310 104 R HA 0.248 4.583 4.340 -0.007 0.000 0.202 104 R C 0.956 176.990 176.300 -0.444 0.000 0.933 104 R CA -0.131 55.328 56.100 -1.069 0.000 1.054 104 R CB 0.130 29.602 30.300 -1.380 0.000 0.985 104 R HN 0.323 nan 8.270 nan 0.000 0.489 105 G N 0.380 108.987 108.800 -0.323 0.000 2.606 105 G HA2 0.175 4.130 3.960 -0.007 0.000 0.262 105 G HA3 0.175 4.130 3.960 -0.007 0.000 0.262 105 G C -0.225 174.613 174.900 -0.102 0.000 1.394 105 G CA -0.592 44.396 45.100 -0.186 0.000 1.044 105 G HN 0.164 nan 8.290 nan 0.000 0.553 106 Q N -0.942 118.819 119.800 -0.065 0.000 2.246 106 Q HA 0.254 4.590 4.340 -0.007 0.000 0.222 106 Q C -0.695 175.301 176.000 -0.006 0.000 0.851 106 Q CA 0.081 55.866 55.803 -0.030 0.000 0.945 106 Q CB 1.060 29.779 28.738 -0.030 0.000 1.122 106 Q HN 0.347 nan 8.270 nan 0.000 0.508 107 D N -0.588 119.815 120.400 0.006 0.000 2.350 107 D HA 0.223 4.858 4.640 -0.007 0.000 0.245 107 D C -0.719 175.624 176.300 0.072 0.000 1.036 107 D CA -0.286 53.739 54.000 0.041 0.000 0.848 107 D CB 1.862 42.700 40.800 0.063 0.000 1.307 107 D HN -0.135 nan 8.370 nan 0.000 0.469 108 S N 1.375 117.117 115.700 0.070 0.000 2.566 108 S HA 0.298 4.764 4.470 -0.007 0.000 0.280 108 S C -0.676 174.017 174.600 0.155 0.000 1.343 108 S CA -0.044 58.209 58.200 0.090 0.000 1.036 108 S CB 0.102 63.332 63.200 0.050 0.000 0.866 108 S HN 0.345 nan 8.310 nan 0.000 0.526 109 F N 1.737 121.673 119.950 -0.023 0.000 2.581 109 F HA 0.407 4.930 4.527 -0.008 0.000 0.311 109 F C -0.459 175.314 175.800 -0.045 0.000 1.113 109 F CA -0.448 57.525 58.000 -0.044 0.000 0.935 109 F CB 1.833 40.799 39.000 -0.057 0.000 1.232 109 F HN 0.460 nan 8.300 nan 0.000 0.445 110 T N 7.043 121.211 114.554 -0.643 0.000 2.733 110 T HA 0.484 4.829 4.350 -0.007 0.000 0.294 110 T C 0.076 174.481 174.700 -0.492 0.000 0.956 110 T CA -0.253 61.594 62.100 -0.421 0.000 0.987 110 T CB 0.286 68.946 68.868 -0.346 0.000 0.920 110 T HN 0.357 nan 8.240 nan 0.000 0.470 111 I N 4.036 124.556 120.570 -0.084 0.000 2.337 111 I HA 0.166 4.331 4.170 -0.007 0.000 0.291 111 I C 0.649 176.734 176.117 -0.052 0.000 1.046 111 I CA -0.523 60.794 61.300 0.028 0.000 1.324 111 I CB 0.541 38.610 38.000 0.115 0.000 1.409 111 I HN 0.330 nan 8.210 nan 0.000 0.494 112 Q N 7.523 127.280 119.800 -0.072 0.000 2.245 112 Q HA 0.408 4.744 4.340 -0.007 0.000 0.256 112 Q C -2.334 173.620 176.000 -0.077 0.000 0.942 112 Q CA -2.015 53.745 55.803 -0.070 0.000 0.896 112 Q CB 1.487 30.179 28.738 -0.077 0.000 1.272 112 Q HN 0.285 nan 8.270 nan 0.000 0.442 113 P HA -0.041 nan 4.420 nan 0.000 0.262 113 P C 0.670 177.874 177.300 -0.159 0.000 1.182 113 P CA 1.126 64.138 63.100 -0.147 0.000 0.761 113 P CB 0.309 32.075 31.700 0.110 0.000 0.795 114 G N 1.680 110.181 108.800 -0.500 0.000 2.225 114 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.254 114 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.254 114 G C 0.258 175.101 174.900 -0.094 0.000 0.988 114 G CA 0.127 45.097 45.100 -0.216 0.000 0.625 114 G HN 0.656 nan 8.290 nan 0.000 0.527 115 E N 1.021 121.163 120.200 -0.096 0.000 2.384 115 E HA 0.350 4.695 4.350 -0.007 0.000 0.266 115 E C 0.635 177.213 176.600 -0.037 0.000 1.012 115 E CA -0.597 55.780 56.400 -0.039 0.000 0.901 115 E CB 0.242 29.930 29.700 -0.020 0.000 0.967 115 E HN 0.400 nan 8.360 nan 0.000 0.435 116 R N 4.402 124.895 120.500 -0.011 0.000 2.345 116 R HA 0.071 4.407 4.340 -0.007 0.000 0.331 116 R C 0.434 176.735 176.300 0.001 0.000 1.067 116 R CA -0.062 56.033 56.100 -0.009 0.000 0.962 116 R CB 0.250 30.551 30.300 0.001 0.000 0.987 116 R HN 0.587 nan 8.270 nan 0.000 0.451 117 I N 1.597 122.160 120.570 -0.011 0.000 4.181 117 I HA 0.273 4.438 4.170 -0.007 0.000 0.331 117 I C -0.150 175.954 176.117 -0.021 0.000 1.312 117 I CA 0.315 61.611 61.300 -0.006 0.000 1.146 117 I CB 0.809 38.808 38.000 -0.002 0.000 1.074 117 I HN 0.639 nan 8.210 nan 0.000 0.402 118 A N 0.033 122.839 122.820 -0.023 0.000 2.557 118 A HA 0.754 5.070 4.320 -0.007 0.000 0.292 118 A C -1.525 176.042 177.584 -0.029 0.000 1.139 118 A CA -0.570 51.451 52.037 -0.026 0.000 0.665 118 A CB 0.952 19.936 19.000 -0.027 0.000 1.285 118 A HN 0.168 nan 8.150 nan 0.000 0.433 119 Q N -0.514 119.267 119.800 -0.032 0.000 2.544 119 Q HA 0.862 5.197 4.340 -0.007 0.000 0.291 119 Q C -1.179 174.787 176.000 -0.057 0.000 1.068 119 Q CA -0.849 54.931 55.803 -0.039 0.000 0.785 119 Q CB 2.134 30.860 28.738 -0.020 0.000 1.481 119 Q HN 0.921 nan 8.270 nan 0.000 0.430 120 M N 2.245 121.800 119.600 -0.075 0.000 2.324 120 M HA 0.553 5.028 4.480 -0.007 0.000 0.288 120 M C -1.879 174.344 176.300 -0.129 0.000 1.097 120 M CA -0.747 54.468 55.300 -0.140 0.000 0.928 120 M CB 2.299 34.783 32.600 -0.194 0.000 1.648 120 M HN 0.833 nan 8.290 nan 0.000 0.460 121 I N -0.375 120.096 120.570 -0.165 0.000 2.797 121 I HA 0.669 4.835 4.170 -0.007 0.000 0.307 121 I C -1.713 174.244 176.117 -0.267 0.000 1.033 121 I CA -0.729 60.537 61.300 -0.057 0.000 1.071 121 I CB 1.940 39.954 38.000 0.022 0.000 1.255 121 I HN 0.584 nan 8.210 nan 0.000 0.445 122 F N 3.905 123.905 119.950 0.083 0.000 2.426 122 F HA 0.639 5.161 4.527 -0.008 0.000 0.348 122 F C 0.009 175.833 175.800 0.040 0.000 1.124 122 F CA -0.746 57.290 58.000 0.059 0.000 1.008 122 F CB 2.074 41.117 39.000 0.072 0.000 1.139 122 F HN 0.397 nan 8.300 nan 0.000 0.452 123 V N 1.616 121.623 119.914 0.155 0.000 2.735 123 V HA 0.708 4.823 4.120 -0.007 0.000 0.310 123 V C -2.918 173.227 176.094 0.085 0.000 1.061 123 V CA -3.208 59.149 62.300 0.096 0.000 0.913 123 V CB 1.852 33.704 31.823 0.048 0.000 1.005 123 V HN 0.388 nan 8.190 nan 0.000 0.428 124 P HA 0.329 nan 4.420 nan 0.000 0.268 124 P C -0.457 176.863 177.300 0.034 0.000 1.205 124 P CA 0.146 63.273 63.100 0.044 0.000 0.771 124 P CB 0.886 32.605 31.700 0.030 0.000 0.858 125 V N 1.036 120.967 119.914 0.029 0.000 2.914 125 V HA 0.694 4.809 4.120 -0.007 0.000 0.314 125 V C -0.647 175.454 176.094 0.011 0.000 1.084 125 V CA -1.006 61.305 62.300 0.019 0.000 0.963 125 V CB 2.296 34.130 31.823 0.018 0.000 1.025 125 V HN 0.153 nan 8.190 nan 0.000 0.432 126 V N 2.869 122.786 119.914 0.006 0.000 2.495 126 V HA 0.472 4.588 4.120 -0.007 0.000 0.298 126 V C -0.212 175.873 176.094 -0.014 0.000 1.031 126 V CA -0.423 61.876 62.300 -0.002 0.000 0.871 126 V CB 1.549 33.373 31.823 0.002 0.000 0.988 126 V HN 1.021 nan 8.190 nan 0.000 0.432 127 Q N 2.892 122.677 119.800 -0.025 0.000 2.296 127 Q HA 0.650 4.985 4.340 -0.007 0.000 0.257 127 Q C 0.015 175.968 176.000 -0.078 0.000 0.942 127 Q CA -0.307 55.464 55.803 -0.053 0.000 0.939 127 Q CB 1.774 30.482 28.738 -0.050 0.000 1.198 127 Q HN 0.909 nan 8.270 nan 0.000 0.429 128 A N 3.127 125.872 122.820 -0.125 0.000 2.354 128 A HA 0.231 4.546 4.320 -0.007 0.000 0.269 128 A C -0.373 177.032 177.584 -0.298 0.000 1.109 128 A CA -0.355 51.581 52.037 -0.169 0.000 0.800 128 A CB 0.588 19.494 19.000 -0.156 0.000 1.045 128 A HN 0.770 nan 8.150 nan 0.000 0.489 129 E N 2.482 122.568 120.200 -0.189 0.000 2.145 129 E HA 0.457 4.802 4.350 -0.007 0.000 0.270 129 E C -1.378 175.197 176.600 -0.042 0.000 0.906 129 E CA -0.378 55.918 56.400 -0.174 0.000 0.761 129 E CB 0.609 30.273 29.700 -0.060 0.000 1.116 129 E HN 0.569 nan 8.360 nan 0.000 0.408 130 F N 3.345 123.309 119.950 0.024 0.000 2.443 130 F HA 0.141 4.663 4.527 -0.007 0.000 0.353 130 F C 0.859 176.680 175.800 0.034 0.000 1.101 130 F CA -0.604 57.416 58.000 0.033 0.000 1.226 130 F CB 0.716 39.736 39.000 0.033 0.000 1.140 130 F HN 0.456 nan 8.300 nan 0.000 0.557 131 N N 4.117 122.972 118.700 0.257 0.000 2.518 131 N HA 0.304 5.040 4.740 -0.007 0.000 0.254 131 N C -1.375 174.208 175.510 0.121 0.000 0.979 131 N CA -0.546 52.594 53.050 0.150 0.000 0.930 131 N CB 0.697 39.257 38.487 0.122 0.000 1.152 131 N HN 0.376 nan 8.380 nan 0.000 0.505 132 L N 3.030 124.305 121.223 0.087 0.000 2.410 132 L HA 0.307 4.643 4.340 -0.007 0.000 0.273 132 L C 0.134 177.017 176.870 0.022 0.000 1.152 132 L CA -0.129 54.735 54.840 0.041 0.000 0.855 132 L CB 0.732 42.806 42.059 0.025 0.000 1.129 132 L HN 0.418 nan 8.230 nan 0.000 0.463 133 V N 0.175 120.082 119.914 -0.012 0.000 2.962 133 V HA 0.590 4.706 4.120 -0.007 0.000 0.313 133 V C 0.443 176.462 176.094 -0.124 0.000 1.099 133 V CA -0.714 61.561 62.300 -0.043 0.000 0.971 133 V CB 2.010 33.832 31.823 -0.001 0.000 1.028 133 V HN 0.614 nan 8.190 nan 0.000 0.430 134 E N 1.000 121.133 120.200 -0.112 0.000 2.112 134 E HA 0.132 4.478 4.350 -0.007 0.000 0.190 134 E C 0.080 176.551 176.600 -0.214 0.000 0.979 134 E CA 1.418 57.736 56.400 -0.137 0.000 0.814 134 E CB 0.219 29.870 29.700 -0.083 0.000 0.762 134 E HN 0.917 nan 8.360 nan 0.000 0.460 135 D N -1.595 118.677 120.400 -0.213 0.000 2.753 135 D HA 0.167 4.802 4.640 -0.007 0.000 0.224 135 D C -0.736 175.454 176.300 -0.183 0.000 1.213 135 D CA -0.529 53.317 54.000 -0.257 0.000 0.833 135 D CB 1.032 41.765 40.800 -0.110 0.000 1.607 135 D HN -0.047 nan 8.370 nan 0.000 0.463 136 F N 0.661 120.608 119.950 -0.005 0.000 2.380 136 F HA 0.327 4.849 4.527 -0.008 0.000 0.325 136 F C 1.755 177.555 175.800 0.001 0.000 1.136 136 F CA -0.437 57.562 58.000 -0.002 0.000 1.171 136 F CB 0.460 39.458 39.000 -0.003 0.000 1.230 136 F HN 0.367 nan 8.300 nan 0.000 0.554 152 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 152 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 152 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 152 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481