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 1vi8_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.539 174.600 -0.101 0.000 1.055 0 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 0 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 1 L N 6.935 128.107 121.223 -0.084 0.000 2.584 1 L HA 0.295 4.635 4.340 0.000 0.000 0.272 1 L C 1.196 177.949 176.870 -0.195 0.000 1.195 1 L CA 1.001 55.768 54.840 -0.122 0.000 0.920 1 L CB 0.180 42.223 42.059 -0.027 0.000 1.173 1 L HN 0.764 nan 8.230 nan 0.000 0.489 2 I N 0.766 121.092 120.570 -0.407 0.000 3.790 2 I HA 0.207 4.377 4.170 0.000 0.000 0.305 2 I C 0.149 176.135 176.117 -0.218 0.000 1.253 2 I CA -0.571 60.504 61.300 -0.374 0.000 1.355 2 I CB -0.252 37.436 38.000 -0.520 0.000 1.137 2 I HN 0.437 nan 8.210 nan 0.000 0.435 3 W N 3.210 124.523 121.300 0.021 0.000 2.210 3 W HA 0.279 4.939 4.660 -0.000 0.000 0.330 3 W C 1.063 177.560 176.519 -0.037 0.000 1.334 3 W CA -0.715 56.624 57.345 -0.009 0.000 1.227 3 W CB 0.469 29.911 29.460 -0.030 0.000 1.178 3 W HN -0.128 nan 8.180 nan 0.000 0.560 4 K N 1.743 122.253 120.400 0.184 0.000 2.353 4 K HA 0.167 4.487 4.320 0.000 0.000 0.195 4 K C 0.308 176.916 176.600 0.012 0.000 1.031 4 K CA 0.242 56.566 56.287 0.062 0.000 1.079 4 K CB 0.386 32.895 32.500 0.016 0.000 0.857 4 K HN 0.372 nan 8.250 nan 0.000 0.535 5 R N 1.167 121.663 120.500 -0.007 0.000 2.561 5 R HA 0.302 4.642 4.340 0.000 0.000 0.297 5 R C -0.864 175.382 176.300 -0.090 0.000 0.969 5 R CA -0.631 55.412 56.100 -0.095 0.000 0.879 5 R CB 2.023 32.170 30.300 -0.256 0.000 1.178 5 R HN -0.142 nan 8.270 nan 0.000 0.445 6 K N 2.645 123.002 120.400 -0.072 0.000 2.172 6 K HA 0.484 4.804 4.320 0.000 0.000 0.276 6 K C -0.573 175.955 176.600 -0.119 0.000 1.013 6 K CA -0.242 55.995 56.287 -0.084 0.000 0.913 6 K CB 1.253 33.730 32.500 -0.039 0.000 1.055 6 K HN 0.444 nan 8.250 nan 0.000 0.461 7 I N 1.196 121.665 120.570 -0.169 0.000 2.841 7 I HA 0.215 4.385 4.170 0.000 0.000 0.298 7 I C -0.609 175.411 176.117 -0.163 0.000 1.304 7 I CA -0.435 60.767 61.300 -0.164 0.000 1.019 7 I CB 2.403 40.275 38.000 -0.214 0.000 1.282 7 I HN 0.746 nan 8.210 nan 0.000 0.432 8 T N 3.334 117.816 114.554 -0.120 0.000 2.927 8 T HA 0.431 4.781 4.350 0.000 0.000 0.281 8 T C 1.254 175.893 174.700 -0.101 0.000 0.998 8 T CA -0.779 61.265 62.100 -0.094 0.000 1.019 8 T CB 1.447 70.282 68.868 -0.056 0.000 1.061 8 T HN 0.568 nan 8.240 nan 0.000 0.518 9 L N 0.097 121.282 121.223 -0.063 0.000 2.042 9 L HA -0.096 4.244 4.340 0.000 0.000 0.210 9 L C 2.982 179.840 176.870 -0.020 0.000 1.076 9 L CA 1.946 56.769 54.840 -0.029 0.000 0.749 9 L CB -0.610 41.461 42.059 0.021 0.000 0.893 9 L HN 0.914 nan 8.230 nan 0.000 0.432 10 E N 0.404 120.592 120.200 -0.020 0.000 2.038 10 E HA -0.266 4.084 4.350 0.000 0.000 0.195 10 E C 2.224 178.805 176.600 -0.031 0.000 1.000 10 E CA 1.434 57.825 56.400 -0.014 0.000 0.803 10 E CB -0.057 29.636 29.700 -0.013 0.000 0.750 10 E HN 0.435 nan 8.360 nan 0.000 0.448 11 A N 0.834 123.622 122.820 -0.053 0.000 1.933 11 A HA -0.171 4.149 4.320 0.000 0.000 0.218 11 A C 2.136 179.661 177.584 -0.098 0.000 1.175 11 A CA 1.323 53.320 52.037 -0.066 0.000 0.628 11 A CB -0.682 18.275 19.000 -0.071 0.000 0.814 11 A HN 0.393 nan 8.150 nan 0.000 0.444 12 L N 0.606 121.742 121.223 -0.145 0.000 1.994 12 L HA -0.158 4.182 4.340 0.000 0.000 0.208 12 L C 1.812 178.606 176.870 -0.126 0.000 1.071 12 L CA 2.150 56.836 54.840 -0.257 0.000 0.745 12 L CB -0.857 40.954 42.059 -0.413 0.000 0.892 12 L HN 0.370 nan 8.230 nan 0.000 0.431 13 N N -0.372 118.333 118.700 0.007 0.000 2.396 13 N HA -0.055 4.685 4.740 0.000 0.000 0.180 13 N C 1.729 177.267 175.510 0.048 0.000 1.028 13 N CA 1.098 54.211 53.050 0.105 0.000 0.893 13 N CB -0.135 38.420 38.487 0.113 0.000 0.967 13 N HN 0.481 nan 8.380 nan 0.000 0.440 14 A N 1.156 123.978 122.820 0.003 0.000 1.969 14 A HA -0.058 4.262 4.320 0.000 0.000 0.218 14 A C 2.302 179.879 177.584 -0.012 0.000 1.169 14 A CA 0.816 52.850 52.037 -0.005 0.000 0.635 14 A CB -0.377 18.611 19.000 -0.020 0.000 0.810 14 A HN 0.161 nan 8.150 nan 0.000 0.445 15 M N -0.647 118.933 119.600 -0.032 0.000 2.082 15 M HA -0.177 4.303 4.480 0.000 0.000 0.258 15 M C 2.097 178.390 176.300 -0.011 0.000 1.069 15 M CA 1.643 56.914 55.300 -0.048 0.000 1.102 15 M CB -0.512 32.029 32.600 -0.097 0.000 1.336 15 M HN 0.516 nan 8.290 nan 0.000 0.404 16 G N -0.506 108.317 108.800 0.037 0.000 2.848 16 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 16 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 16 G C 0.305 175.233 174.900 0.047 0.000 1.152 16 G CA -0.197 44.938 45.100 0.057 0.000 0.789 16 G HN 0.457 nan 8.290 nan 0.000 0.531 17 E N 0.275 120.494 120.200 0.032 0.000 2.351 17 E HA 0.360 4.710 4.350 0.000 0.000 0.266 17 E C 1.359 177.974 176.600 0.026 0.000 1.031 17 E CA 0.471 56.890 56.400 0.033 0.000 0.911 17 E CB -0.009 29.703 29.700 0.020 0.000 0.986 17 E HN 0.231 nan 8.360 nan 0.000 0.446 18 G N 3.735 112.561 108.800 0.043 0.000 2.176 18 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 18 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 18 G C -0.209 174.691 174.900 -0.000 0.000 0.979 18 G CA 0.511 45.626 45.100 0.024 0.000 0.641 18 G HN 0.749 nan 8.290 nan 0.000 0.530 19 N N -2.214 116.496 118.700 0.018 0.000 2.831 19 N HA 0.669 5.409 4.740 0.000 0.000 0.276 19 N C 1.112 176.641 175.510 0.033 0.000 1.416 19 N CA -0.280 52.762 53.050 -0.012 0.000 0.799 19 N CB 0.298 38.774 38.487 -0.018 0.000 1.554 19 N HN 0.011 nan 8.380 nan 0.000 0.541 20 M N 0.102 119.705 119.600 0.005 0.000 2.113 20 M HA -0.265 4.215 4.480 0.000 0.000 0.255 20 M C 0.878 177.245 176.300 0.111 0.000 1.073 20 M CA 2.162 57.498 55.300 0.060 0.000 1.091 20 M CB -0.393 32.218 32.600 0.019 0.000 1.309 20 M HN 0.467 nan 8.290 nan 0.000 0.407 21 V N 0.279 120.236 119.914 0.071 0.000 2.252 21 V HA -0.280 3.840 4.120 0.000 0.000 0.249 21 V C 2.564 178.703 176.094 0.075 0.000 1.056 21 V CA 2.277 64.616 62.300 0.066 0.000 1.022 21 V CB -2.034 29.838 31.823 0.082 0.000 0.641 21 V HN 0.771 nan 8.190 nan 0.000 0.445 22 G N -1.307 107.550 108.800 0.095 0.000 2.421 22 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 22 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 22 G C 1.542 176.511 174.900 0.115 0.000 1.171 22 G CA 0.869 46.024 45.100 0.092 0.000 0.775 22 G HN 0.418 nan 8.290 nan 0.000 0.543 23 F N 1.182 121.125 119.950 -0.013 0.000 2.154 23 F HA -0.028 4.500 4.527 0.001 0.000 0.301 23 F C 2.215 178.002 175.800 -0.021 0.000 1.087 23 F CA 1.164 59.154 58.000 -0.017 0.000 1.274 23 F CB -0.009 38.980 39.000 -0.019 0.000 1.009 23 F HN 0.013 nan 8.300 nan 0.000 0.485 24 L N -0.319 120.938 121.223 0.057 0.000 2.611 24 L HA 0.051 4.391 4.340 0.000 0.000 0.229 24 L C 0.350 177.185 176.870 -0.059 0.000 1.137 24 L CA 0.500 55.321 54.840 -0.031 0.000 0.901 24 L CB -0.737 41.330 42.059 0.014 0.000 1.098 24 L HN 0.093 nan 8.230 nan 0.000 0.456 25 D N 1.189 121.556 120.400 -0.054 0.000 2.723 25 D HA -0.229 4.411 4.640 0.000 0.000 0.236 25 D C -0.057 176.211 176.300 -0.054 0.000 1.138 25 D CA 0.501 54.470 54.000 -0.052 0.000 0.676 25 D CB -1.040 39.719 40.800 -0.068 0.000 1.069 25 D HN 0.275 nan 8.370 nan 0.000 0.430 26 I N 0.951 121.487 120.570 -0.057 0.000 2.396 26 I HA 0.206 4.376 4.170 0.000 0.000 0.289 26 I C 0.930 176.964 176.117 -0.138 0.000 1.056 26 I CA 0.023 61.250 61.300 -0.121 0.000 1.365 26 I CB 0.676 38.588 38.000 -0.146 0.000 1.407 26 I HN -0.030 nan 8.210 nan 0.000 0.509 27 R N 5.941 126.339 120.500 -0.170 0.000 2.534 27 R HA 0.493 4.833 4.340 0.000 0.000 0.301 27 R C -1.242 174.952 176.300 -0.177 0.000 0.961 27 R CA -0.753 55.289 56.100 -0.097 0.000 0.871 27 R CB 1.727 32.013 30.300 -0.023 0.000 1.170 27 R HN 0.289 nan 8.270 nan 0.000 0.446 28 F N 1.287 121.235 119.950 -0.003 0.000 2.429 28 F HA 0.149 4.677 4.527 0.000 0.000 0.348 28 F C 1.415 177.224 175.800 0.016 0.000 1.109 28 F CA 0.263 58.263 58.000 -0.000 0.000 1.232 28 F CB 1.089 40.069 39.000 -0.033 0.000 1.157 28 F HN 0.593 nan 8.300 nan 0.000 0.564 29 E N -0.271 120.044 120.200 0.191 0.000 2.568 29 E HA 0.033 4.383 4.350 0.000 0.000 0.220 29 E C -0.810 175.920 176.600 0.216 0.000 0.869 29 E CA -0.063 56.429 56.400 0.154 0.000 1.268 29 E CB 0.786 30.547 29.700 0.101 0.000 1.252 29 E HN 0.534 nan 8.360 nan 0.000 0.606 30 H N -0.068 119.070 119.070 0.114 0.000 2.966 30 H HA 0.419 4.975 4.556 0.001 0.000 0.347 30 H C -1.665 173.741 175.328 0.130 0.000 1.048 30 H CA -0.491 55.620 56.048 0.105 0.000 1.295 30 H CB 0.826 30.647 29.762 0.098 0.000 1.744 30 H HN -0.113 nan 8.280 nan 0.000 0.513 31 I N 5.228 125.552 120.570 -0.410 0.000 2.390 31 I HA 0.455 4.625 4.170 0.000 0.000 0.283 31 I C 0.830 176.718 176.117 -0.381 0.000 1.016 31 I CA -0.407 60.732 61.300 -0.268 0.000 1.151 31 I CB 1.539 39.399 38.000 -0.232 0.000 1.293 31 I HN 0.702 nan 8.210 nan 0.000 0.458 32 G N 3.081 111.787 108.800 -0.157 0.000 2.568 32 G HA2 0.187 4.147 3.960 0.000 0.000 0.293 32 G HA3 0.187 4.147 3.960 0.000 0.000 0.293 32 G C 0.214 175.280 174.900 0.276 0.000 1.347 32 G CA -0.235 44.876 45.100 0.019 0.000 1.039 32 G HN 0.503 nan 8.290 nan 0.000 0.523 33 D N -0.341 120.139 120.400 0.132 0.000 2.144 33 D HA -0.032 4.608 4.640 0.000 0.000 0.199 33 D C 1.192 177.309 176.300 -0.305 0.000 0.984 33 D CA 1.690 55.691 54.000 0.000 0.000 0.834 33 D CB 0.184 40.973 40.800 -0.019 0.000 0.955 33 D HN 0.512 nan 8.370 nan 0.000 0.465 34 D N -1.553 118.736 120.400 -0.185 0.000 2.582 34 D HA 0.054 4.694 4.640 0.000 0.000 0.246 34 D C -0.178 176.090 176.300 -0.052 0.000 1.334 34 D CA -0.248 53.571 54.000 -0.302 0.000 0.805 34 D CB -0.259 40.434 40.800 -0.177 0.000 1.087 34 D HN 0.100 nan 8.370 nan 0.000 0.499 35 T N -1.929 112.734 114.554 0.182 0.000 2.900 35 T HA 0.650 5.000 4.350 0.000 0.000 0.303 35 T C -1.333 173.664 174.700 0.496 0.000 1.142 35 T CA -0.948 61.353 62.100 0.335 0.000 1.007 35 T CB 2.268 71.304 68.868 0.281 0.000 1.156 35 T HN 0.034 nan 8.240 nan 0.000 0.490 36 L N 1.403 122.890 121.223 0.440 0.000 2.410 36 L HA 0.687 5.027 4.340 0.000 0.000 0.270 36 L C -1.109 175.941 176.870 0.300 0.000 0.983 36 L CA -0.383 54.668 54.840 0.352 0.000 0.822 36 L CB 1.821 44.053 42.059 0.289 0.000 1.285 36 L HN 0.927 nan 8.230 nan 0.000 0.409 37 E N 4.099 124.474 120.200 0.291 0.000 2.272 37 E HA 0.855 5.205 4.350 0.000 0.000 0.269 37 E C -1.356 175.313 176.600 0.116 0.000 0.877 37 E CA -1.089 55.437 56.400 0.209 0.000 0.755 37 E CB 2.210 32.042 29.700 0.220 0.000 1.192 37 E HN 0.691 nan 8.360 nan 0.000 0.422 38 A N 1.513 124.300 122.820 -0.054 0.000 2.539 38 A HA 0.754 5.074 4.320 0.000 0.000 0.296 38 A C -0.456 177.039 177.584 -0.148 0.000 1.073 38 A CA -0.741 51.138 52.037 -0.264 0.000 0.700 38 A CB 1.750 20.251 19.000 -0.831 0.000 1.296 38 A HN 0.598 nan 8.150 nan 0.000 0.405 39 T N -0.908 113.569 114.554 -0.129 0.000 2.940 39 T HA 0.777 5.127 4.350 0.000 0.000 0.288 39 T C -0.271 174.376 174.700 -0.089 0.000 1.033 39 T CA -0.610 61.450 62.100 -0.067 0.000 1.033 39 T CB 1.481 70.333 68.868 -0.027 0.000 1.079 39 T HN 1.052 nan 8.240 nan 0.000 0.496 40 M N 2.269 121.836 119.600 -0.054 0.000 2.371 40 M HA 0.459 4.939 4.480 0.000 0.000 0.287 40 M C -3.000 173.281 176.300 -0.031 0.000 1.149 40 M CA -2.115 53.153 55.300 -0.053 0.000 0.929 40 M CB 2.794 35.361 32.600 -0.054 0.000 1.683 40 M HN 0.463 nan 8.290 nan 0.000 0.470 41 P HA 0.219 nan 4.420 nan 0.000 0.282 41 P C -1.105 176.183 177.300 -0.020 0.000 1.249 41 P CA -0.384 62.701 63.100 -0.025 0.000 0.806 41 P CB 1.325 33.005 31.700 -0.034 0.000 0.984 42 V N 3.906 123.814 119.914 -0.010 0.000 2.320 42 V HA 0.219 4.339 4.120 0.000 0.000 0.265 42 V C 0.457 176.546 176.094 -0.008 0.000 1.048 42 V CA 0.314 62.612 62.300 -0.003 0.000 0.865 42 V CB -0.195 31.632 31.823 0.006 0.000 1.043 42 V HN 0.752 nan 8.190 nan 0.000 0.474 43 D N 2.630 123.021 120.400 -0.015 0.000 2.958 43 D HA 0.211 4.851 4.640 0.000 0.000 0.306 43 D C 1.322 177.609 176.300 -0.021 0.000 1.226 43 D CA 0.183 54.170 54.000 -0.022 0.000 1.032 43 D CB 0.562 41.339 40.800 -0.039 0.000 1.400 43 D HN 0.235 nan 8.370 nan 0.000 0.587 44 S N -0.887 114.793 115.700 -0.033 0.000 2.440 44 S HA -0.169 4.301 4.470 0.000 0.000 0.238 44 S C 1.474 176.057 174.600 -0.028 0.000 1.010 44 S CA 0.858 59.040 58.200 -0.030 0.000 0.972 44 S CB -0.488 62.689 63.200 -0.038 0.000 0.774 44 S HN 0.474 nan 8.310 nan 0.000 0.501 45 R N 0.779 121.249 120.500 -0.049 0.000 2.254 45 R HA 0.114 4.454 4.340 0.000 0.000 0.195 45 R C 1.542 177.831 176.300 -0.018 0.000 0.957 45 R CA 1.207 57.280 56.100 -0.046 0.000 1.024 45 R CB -0.068 30.157 30.300 -0.125 0.000 0.952 45 R HN 0.715 nan 8.270 nan 0.000 0.484 46 T N -2.459 112.089 114.554 -0.011 0.000 3.085 46 T HA 0.286 4.636 4.350 0.000 0.000 0.264 46 T C 0.411 175.146 174.700 0.059 0.000 1.019 46 T CA -0.395 61.710 62.100 0.008 0.000 0.910 46 T CB 0.392 69.259 68.868 -0.002 0.000 1.059 46 T HN -0.129 nan 8.240 nan 0.000 0.542 47 K N 1.742 122.178 120.400 0.060 0.000 2.098 47 K HA 0.502 4.822 4.320 0.000 0.000 0.258 47 K C -0.058 176.618 176.600 0.128 0.000 0.973 47 K CA -0.814 55.521 56.287 0.079 0.000 0.898 47 K CB 1.224 33.745 32.500 0.035 0.000 1.057 47 K HN 0.297 nan 8.250 nan 0.000 0.447 48 Q N 0.946 120.804 119.800 0.096 0.000 2.171 48 Q HA 0.249 4.590 4.340 0.000 0.000 0.217 48 Q C -2.135 173.871 176.000 0.010 0.000 0.995 48 Q CA -1.523 54.311 55.803 0.052 0.000 0.979 48 Q CB -0.349 28.315 28.738 -0.123 0.000 1.152 48 Q HN 0.198 nan 8.270 nan 0.000 0.525 49 P HA -0.123 nan 4.420 nan 0.000 0.222 49 P C -0.603 176.383 177.300 -0.524 0.000 1.142 49 P CA 1.238 64.155 63.100 -0.306 0.000 0.788 49 P CB 0.090 31.531 31.700 -0.431 0.000 0.767 50 F N -1.948 117.983 119.950 -0.031 0.000 2.750 50 F HA 0.427 4.954 4.527 -0.000 0.000 0.297 50 F C 1.611 177.396 175.800 -0.024 0.000 1.138 50 F CA -0.084 57.899 58.000 -0.028 0.000 1.346 50 F CB -0.388 38.591 39.000 -0.036 0.000 0.965 50 F HN -0.104 nan 8.300 nan 0.000 0.514 51 G N 0.887 109.727 108.800 0.066 0.000 2.168 51 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 51 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 51 G C -0.002 174.928 174.900 0.051 0.000 0.997 51 G CA 0.162 45.290 45.100 0.046 0.000 0.708 51 G HN 0.360 nan 8.290 nan 0.000 0.520 52 L N -0.659 120.602 121.223 0.063 0.000 2.322 52 L HA 0.657 4.997 4.340 0.000 0.000 0.269 52 L C 0.747 177.632 176.870 0.025 0.000 1.012 52 L CA -1.556 53.305 54.840 0.035 0.000 0.815 52 L CB 1.442 43.515 42.059 0.023 0.000 1.295 52 L HN 0.074 nan 8.230 nan 0.000 0.438 53 L N 2.514 123.746 121.223 0.014 0.000 2.660 53 L HA -0.010 4.330 4.340 0.000 0.000 0.272 53 L C 0.412 177.295 176.870 0.021 0.000 1.194 53 L CA 0.575 55.429 54.840 0.023 0.000 0.945 53 L CB -0.470 41.595 42.059 0.010 0.000 1.212 53 L HN 0.412 nan 8.230 nan 0.000 0.490 54 H N 4.174 123.218 119.070 -0.045 0.000 2.964 54 H HA 0.038 4.594 4.556 -0.000 0.000 0.328 54 H C 1.188 176.441 175.328 -0.125 0.000 1.030 54 H CA 0.825 56.837 56.048 -0.061 0.000 1.445 54 H CB 1.259 31.006 29.762 -0.024 0.000 1.449 54 H HN 0.857 nan 8.280 nan 0.000 0.581 55 G N 3.565 112.327 108.800 -0.065 0.000 2.442 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 55 G C 1.663 176.654 174.900 0.151 0.000 1.141 55 G CA 0.591 45.493 45.100 -0.330 0.000 0.763 55 G HN 0.712 nan 8.290 nan 0.000 0.554 56 G N 0.696 109.760 108.800 0.441 0.000 2.471 56 G HA2 0.132 4.092 3.960 0.000 0.000 0.219 56 G HA3 0.132 4.092 3.960 0.000 0.000 0.219 56 G C 1.904 176.814 174.900 0.017 0.000 1.125 56 G CA 1.327 46.517 45.100 0.149 0.000 0.775 56 G HN 0.634 nan 8.290 nan 0.000 0.548 57 A N 0.678 123.502 122.820 0.006 0.000 1.929 57 A HA 0.109 4.429 4.320 0.000 0.000 0.216 57 A C 2.652 180.253 177.584 0.029 0.000 1.176 57 A CA 1.939 53.968 52.037 -0.013 0.000 0.628 57 A CB -0.429 18.572 19.000 0.001 0.000 0.816 57 A HN 0.268 nan 8.150 nan 0.000 0.444 58 S N -0.325 115.416 115.700 0.068 0.000 2.382 58 S HA -0.120 4.351 4.470 0.000 0.000 0.228 58 S C 1.850 176.498 174.600 0.080 0.000 1.027 58 S CA 1.451 59.698 58.200 0.079 0.000 0.991 58 S CB -0.330 62.951 63.200 0.136 0.000 0.823 58 S HN 0.361 nan 8.310 nan 0.000 0.469 59 V N 1.268 121.245 119.914 0.105 0.000 2.427 59 V HA -0.097 4.023 4.120 0.000 0.000 0.248 59 V C 2.268 178.390 176.094 0.046 0.000 1.051 59 V CA 1.150 63.498 62.300 0.081 0.000 1.048 59 V CB -0.722 31.159 31.823 0.097 0.000 0.666 59 V HN 0.325 nan 8.190 nan 0.000 0.456 60 V N -0.023 119.908 119.914 0.028 0.000 2.287 60 V HA -0.259 3.861 4.120 0.000 0.000 0.248 60 V C 2.416 178.515 176.094 0.008 0.000 1.053 60 V CA 2.172 64.479 62.300 0.013 0.000 1.027 60 V CB -0.634 31.188 31.823 -0.002 0.000 0.646 60 V HN 0.521 nan 8.190 nan 0.000 0.447 61 L N 0.882 122.105 121.223 -0.000 0.000 2.012 61 L HA -0.115 4.225 4.340 0.000 0.000 0.210 61 L C 2.440 179.305 176.870 -0.008 0.000 1.073 61 L CA 2.463 57.288 54.840 -0.024 0.000 0.748 61 L CB -1.096 40.947 42.059 -0.026 0.000 0.891 61 L HN 0.225 nan 8.230 nan 0.000 0.431 62 A N -0.803 122.029 122.820 0.019 0.000 1.858 62 A HA -0.282 4.038 4.320 0.000 0.000 0.216 62 A C 2.352 179.961 177.584 0.040 0.000 1.190 62 A CA 1.874 53.934 52.037 0.037 0.000 0.617 62 A CB -0.860 18.169 19.000 0.049 0.000 0.827 62 A HN 0.600 nan 8.150 nan 0.000 0.443 63 E N -0.282 119.943 120.200 0.041 0.000 2.153 63 E HA -0.122 4.228 4.350 0.000 0.000 0.194 63 E C 2.164 178.782 176.600 0.031 0.000 0.988 63 E CA 1.133 57.557 56.400 0.040 0.000 0.811 63 E CB -0.057 29.668 29.700 0.042 0.000 0.746 63 E HN 0.572 nan 8.360 nan 0.000 0.466 64 S N 0.352 116.072 115.700 0.034 0.000 2.359 64 S HA -0.159 4.311 4.470 0.000 0.000 0.224 64 S C 1.904 176.581 174.600 0.128 0.000 1.035 64 S CA 1.215 59.453 58.200 0.064 0.000 1.018 64 S CB -0.188 63.038 63.200 0.043 0.000 0.876 64 S HN 0.301 nan 8.310 nan 0.000 0.448 65 I N 1.220 121.849 120.570 0.098 0.000 2.233 65 I HA -0.075 4.095 4.170 0.000 0.000 0.243 65 I C 2.754 178.856 176.117 -0.025 0.000 1.093 65 I CA 1.118 62.522 61.300 0.173 0.000 1.380 65 I CB -0.957 37.107 38.000 0.106 0.000 1.067 65 I HN 0.361 nan 8.210 nan 0.000 0.413 66 G N 0.256 108.999 108.800 -0.096 0.000 2.442 66 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 66 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 66 G C 1.760 176.447 174.900 -0.355 0.000 1.141 66 G CA 1.030 45.942 45.100 -0.313 0.000 0.763 66 G HN 0.359 nan 8.290 nan 0.000 0.554 67 S N -0.102 115.526 115.700 -0.120 0.000 2.368 67 S HA -0.078 4.393 4.470 0.000 0.000 0.224 67 S C 2.493 177.057 174.600 -0.061 0.000 1.029 67 S CA 1.081 59.249 58.200 -0.053 0.000 0.988 67 S CB -0.212 62.986 63.200 -0.003 0.000 0.838 67 S HN 0.183 nan 8.310 nan 0.000 0.462 68 V N 2.116 121.982 119.914 -0.079 0.000 2.358 68 V HA -0.151 3.970 4.120 0.000 0.000 0.246 68 V C 2.648 178.669 176.094 -0.122 0.000 1.047 68 V CA 1.564 63.814 62.300 -0.082 0.000 1.035 68 V CB -1.218 30.486 31.823 -0.198 0.000 0.658 68 V HN 0.523 nan 8.190 nan 0.000 0.452 69 A N 0.692 123.328 122.820 -0.307 0.000 1.908 69 A HA -0.118 4.202 4.320 0.000 0.000 0.218 69 A C 2.438 179.910 177.584 -0.187 0.000 1.181 69 A CA 2.029 53.827 52.037 -0.399 0.000 0.627 69 A CB -1.281 17.101 19.000 -1.030 0.000 0.818 69 A HN 0.519 nan 8.150 nan 0.000 0.445 70 G N -1.406 107.238 108.800 -0.259 0.000 2.446 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 70 G C 1.565 176.621 174.900 0.259 0.000 1.168 70 G CA 1.369 46.651 45.100 0.304 0.000 0.771 70 G HN 0.679 nan 8.290 nan 0.000 0.551 71 Y N 1.231 121.556 120.300 0.043 0.000 2.224 71 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 71 Y C 2.364 178.290 175.900 0.042 0.000 1.146 71 Y CA 1.208 59.321 58.100 0.023 0.000 1.182 71 Y CB -0.269 38.164 38.460 -0.044 0.000 0.983 71 Y HN 0.112 nan 8.280 nan 0.000 0.524 72 L N -0.787 120.319 121.223 -0.195 0.000 2.362 72 L HA -0.189 4.151 4.340 0.000 0.000 0.219 72 L C 1.520 178.427 176.870 0.061 0.000 1.134 72 L CA 0.661 55.360 54.840 -0.236 0.000 0.807 72 L CB -0.523 41.395 42.059 -0.235 0.000 0.927 72 L HN 0.347 nan 8.230 nan 0.000 0.447 73 C N -0.535 118.880 119.300 0.193 0.000 2.688 73 C HA 0.163 4.623 4.460 0.000 0.000 0.297 73 C C 1.465 176.495 174.990 0.067 0.000 1.308 73 C CA -0.340 58.799 59.018 0.201 0.000 1.726 73 C CB -1.370 26.555 27.740 0.308 0.000 1.982 73 C HN 0.487 nan 8.230 nan 0.000 0.604 74 T N -1.054 113.485 114.554 -0.025 0.000 2.938 74 T HA 0.698 5.048 4.350 0.000 0.000 0.285 74 T C -0.809 173.843 174.700 -0.081 0.000 1.028 74 T CA -0.470 61.608 62.100 -0.036 0.000 1.005 74 T CB 1.806 70.668 68.868 -0.010 0.000 1.157 74 T HN 0.567 nan 8.240 nan 0.000 0.550 75 E N -0.669 119.504 120.200 -0.045 0.000 2.392 75 E HA 0.616 4.966 4.350 0.000 0.000 0.269 75 E C 0.620 177.209 176.600 -0.017 0.000 0.924 75 E CA -1.080 55.294 56.400 -0.042 0.000 0.784 75 E CB 1.119 30.804 29.700 -0.025 0.000 1.292 75 E HN 1.123 nan 8.360 nan 0.000 0.447 76 G N 1.839 110.632 108.800 -0.011 0.000 2.634 76 G HA2 -0.376 3.584 3.960 0.000 0.000 0.309 76 G HA3 -0.376 3.584 3.960 0.000 0.000 0.309 76 G C 0.606 175.523 174.900 0.029 0.000 1.265 76 G CA 0.576 45.681 45.100 0.007 0.000 0.998 76 G HN 0.656 nan 8.290 nan 0.000 0.551 77 E N 1.804 122.022 120.200 0.029 0.000 2.482 77 E HA 0.028 4.378 4.350 0.000 0.000 0.196 77 E C 1.536 178.166 176.600 0.050 0.000 1.047 77 E CA 0.424 56.848 56.400 0.040 0.000 0.869 77 E CB -0.042 29.673 29.700 0.025 0.000 0.836 77 E HN 0.647 nan 8.360 nan 0.000 0.520 78 Q N 0.936 120.763 119.800 0.044 0.000 2.428 78 Q HA 0.089 4.429 4.340 0.000 0.000 0.276 78 Q C -0.012 176.046 176.000 0.096 0.000 1.059 78 Q CA 0.922 56.754 55.803 0.048 0.000 0.923 78 Q CB 0.608 29.363 28.738 0.028 0.000 1.283 78 Q HN -0.035 nan 8.270 nan 0.000 0.447 79 K N -0.116 120.338 120.400 0.090 0.000 2.469 79 K HA 0.679 4.999 4.320 0.000 0.000 0.268 79 K C -1.300 175.361 176.600 0.101 0.000 1.027 79 K CA -0.871 55.493 56.287 0.128 0.000 0.893 79 K CB 1.746 34.295 32.500 0.082 0.000 1.460 79 K HN 0.438 nan 8.250 nan 0.000 0.449 80 V N -1.855 118.129 119.914 0.117 0.000 2.735 80 V HA 0.804 4.924 4.120 0.000 0.000 0.310 80 V C -0.630 175.512 176.094 0.081 0.000 1.061 80 V CA -0.825 61.537 62.300 0.104 0.000 0.913 80 V CB 1.572 33.488 31.823 0.154 0.000 1.005 80 V HN 0.586 nan 8.190 nan 0.000 0.428 81 V N 0.808 120.767 119.914 0.075 0.000 2.604 81 V HA 0.964 5.084 4.120 0.000 0.000 0.305 81 V C 0.609 176.757 176.094 0.089 0.000 1.043 81 V CA -0.037 62.303 62.300 0.066 0.000 0.888 81 V CB 1.059 32.913 31.823 0.051 0.000 0.995 81 V HN 1.444 nan 8.190 nan 0.000 0.429 82 G N 2.533 111.383 108.800 0.082 0.000 2.406 82 G HA2 0.465 4.425 3.960 0.000 0.000 0.251 82 G HA3 0.465 4.425 3.960 0.000 0.000 0.251 82 G C 0.184 175.138 174.900 0.091 0.000 1.271 82 G CA -0.383 44.776 45.100 0.097 0.000 0.859 82 G HN 0.869 nan 8.290 nan 0.000 0.540 83 L N 0.518 121.805 121.223 0.105 0.000 2.515 83 L HA 0.412 4.752 4.340 0.000 0.000 0.202 83 L C 0.876 177.790 176.870 0.073 0.000 1.056 83 L CA 0.416 55.310 54.840 0.091 0.000 0.847 83 L CB 0.358 42.484 42.059 0.112 0.000 1.131 83 L HN 0.411 nan 8.230 nan 0.000 0.484 84 E N 0.424 120.672 120.200 0.079 0.000 2.331 84 E HA 0.455 4.805 4.350 0.000 0.000 0.275 84 E C -1.791 174.851 176.600 0.071 0.000 0.895 84 E CA -0.416 56.022 56.400 0.063 0.000 0.753 84 E CB 3.519 33.248 29.700 0.049 0.000 1.216 84 E HN 0.018 nan 8.360 nan 0.000 0.434 85 I N 3.149 123.754 120.570 0.058 0.000 2.686 85 I HA 0.441 4.611 4.170 0.000 0.000 0.295 85 I C -1.635 174.505 176.117 0.039 0.000 1.114 85 I CA -0.606 60.730 61.300 0.059 0.000 1.038 85 I CB 1.696 39.733 38.000 0.062 0.000 1.238 85 I HN 0.587 nan 8.210 nan 0.000 0.420 86 N N 5.958 124.675 118.700 0.030 0.000 2.357 86 N HA 0.931 5.671 4.740 0.000 0.000 0.284 86 N C -1.552 173.945 175.510 -0.021 0.000 1.236 86 N CA -0.643 52.408 53.050 0.002 0.000 0.774 86 N CB 2.324 40.810 38.487 -0.002 0.000 1.534 86 N HN 0.738 nan 8.380 nan 0.000 0.478 87 A N 0.403 123.177 122.820 -0.076 0.000 2.605 87 A HA 0.597 4.918 4.320 0.000 0.000 0.294 87 A C -1.946 175.469 177.584 -0.281 0.000 1.062 87 A CA -0.816 51.134 52.037 -0.146 0.000 0.682 87 A CB 1.471 20.393 19.000 -0.131 0.000 1.278 87 A HN 0.748 nan 8.150 nan 0.000 0.410 88 N N 1.010 119.539 118.700 -0.286 0.000 2.346 88 N HA 0.303 5.043 4.740 0.000 0.000 0.289 88 N C -1.513 173.823 175.510 -0.290 0.000 1.027 88 N CA -0.324 52.553 53.050 -0.289 0.000 0.864 88 N CB 1.004 39.413 38.487 -0.130 0.000 1.370 88 N HN 0.692 nan 8.380 nan 0.000 0.481 89 H N 3.490 122.552 119.070 -0.013 0.000 2.872 89 H HA 0.133 4.689 4.556 0.000 0.000 0.273 89 H C 1.480 176.795 175.328 -0.022 0.000 1.205 89 H CA -0.220 55.817 56.048 -0.018 0.000 1.342 89 H CB 0.683 30.438 29.762 -0.011 0.000 1.469 89 H HN 0.384 nan 8.280 nan 0.000 0.487 90 V N 1.213 121.160 119.914 0.056 0.000 3.052 90 V HA 0.206 4.326 4.120 0.000 0.000 0.254 90 V C 0.965 177.075 176.094 0.027 0.000 1.100 90 V CA 0.561 62.875 62.300 0.024 0.000 1.112 90 V CB 0.101 31.922 31.823 -0.003 0.000 0.738 90 V HN 0.466 nan 8.190 nan 0.000 0.469 91 R N 0.646 121.165 120.500 0.032 0.000 2.604 91 R HA 0.522 4.862 4.340 0.000 0.000 0.270 91 R C -0.626 175.685 176.300 0.019 0.000 1.052 91 R CA 0.245 56.358 56.100 0.022 0.000 0.902 91 R CB 2.229 32.540 30.300 0.019 0.000 1.233 91 R HN 0.467 nan 8.270 nan 0.000 0.455 92 S N 1.811 117.516 115.700 0.008 0.000 2.693 92 S HA 0.866 5.336 4.470 0.000 0.000 0.276 92 S C -0.335 174.268 174.600 0.006 0.000 1.192 92 S CA -0.502 57.696 58.200 -0.004 0.000 0.994 92 S CB 1.897 65.088 63.200 -0.015 0.000 1.012 92 S HN 0.746 nan 8.310 nan 0.000 0.550 93 A N 0.346 123.169 122.820 0.004 0.000 2.498 93 A HA 0.840 5.160 4.320 0.000 0.000 0.298 93 A C 0.058 177.650 177.584 0.013 0.000 1.075 93 A CA -1.013 51.032 52.037 0.013 0.000 0.714 93 A CB 1.478 20.488 19.000 0.017 0.000 1.299 93 A HN 1.122 nan 8.150 nan 0.000 0.407 94 R N -0.133 120.376 120.500 0.015 0.000 2.532 94 R HA 0.261 4.601 4.340 0.000 0.000 0.312 94 R C -0.330 175.977 176.300 0.012 0.000 0.923 94 R CA 0.788 56.898 56.100 0.016 0.000 1.115 94 R CB 0.028 30.339 30.300 0.018 0.000 1.703 94 R HN 0.713 nan 8.270 nan 0.000 0.498 95 E N -0.169 120.038 120.200 0.012 0.000 2.390 95 E HA 0.571 4.921 4.350 0.000 0.000 0.277 95 E C -0.173 176.433 176.600 0.009 0.000 0.939 95 E CA -1.180 55.225 56.400 0.008 0.000 0.769 95 E CB 1.620 31.325 29.700 0.008 0.000 1.251 95 E HN 0.222 nan 8.360 nan 0.000 0.450 96 G N 1.758 110.560 108.800 0.004 0.000 2.539 96 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 96 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 96 G C -0.713 174.189 174.900 0.002 0.000 1.233 96 G CA -0.036 45.065 45.100 0.003 0.000 0.936 96 G HN 0.647 nan 8.290 nan 0.000 0.571 97 R N -0.283 120.221 120.500 0.006 0.000 2.534 97 R HA 0.583 4.923 4.340 0.000 0.000 0.301 97 R C 0.250 176.562 176.300 0.021 0.000 0.961 97 R CA -0.352 55.751 56.100 0.005 0.000 0.871 97 R CB 2.220 32.518 30.300 -0.002 0.000 1.170 97 R HN 1.010 nan 8.270 nan 0.000 0.446 98 V N 0.183 120.110 119.914 0.022 0.000 2.743 98 V HA 0.579 4.699 4.120 0.000 0.000 0.301 98 V C -0.014 176.110 176.094 0.049 0.000 1.057 98 V CA -0.831 61.496 62.300 0.046 0.000 1.006 98 V CB 1.541 33.385 31.823 0.035 0.000 1.024 98 V HN 0.801 nan 8.190 nan 0.000 0.473 99 R N 2.209 122.770 120.500 0.102 0.000 2.534 99 R HA 0.688 5.028 4.340 0.000 0.000 0.301 99 R C -0.136 176.259 176.300 0.159 0.000 0.961 99 R CA -0.187 55.978 56.100 0.109 0.000 0.871 99 R CB 1.725 32.097 30.300 0.120 0.000 1.170 99 R HN 1.143 nan 8.270 nan 0.000 0.446 100 G N 2.510 111.366 108.800 0.093 0.000 2.343 100 G HA2 0.473 4.433 3.960 0.000 0.000 0.319 100 G HA3 0.473 4.433 3.960 0.000 0.000 0.319 100 G C -1.072 173.922 174.900 0.158 0.000 1.126 100 G CA -0.460 44.702 45.100 0.103 0.000 0.889 100 G HN 0.387 nan 8.290 nan 0.000 0.457 101 V N 1.801 121.851 119.914 0.226 0.000 2.409 101 V HA 0.406 4.526 4.120 0.000 0.000 0.291 101 V C -0.178 176.057 176.094 0.234 0.000 1.020 101 V CA -0.987 61.464 62.300 0.253 0.000 0.848 101 V CB 1.261 33.277 31.823 0.321 0.000 0.990 101 V HN 0.874 nan 8.190 nan 0.000 0.430 102 C N 7.198 126.644 119.300 0.244 0.000 2.345 102 C HA 0.855 5.315 4.460 0.000 0.000 0.323 102 C C -0.148 175.063 174.990 0.368 0.000 1.276 102 C CA -0.693 58.490 59.018 0.276 0.000 1.543 102 C CB 0.165 28.025 27.740 0.201 0.000 2.211 102 C HN 1.071 nan 8.230 nan 0.000 0.493 103 K N 6.662 127.303 120.400 0.400 0.000 2.443 103 K HA 0.832 5.152 4.320 0.000 0.000 0.251 103 K C -3.141 173.679 176.600 0.366 0.000 0.972 103 K CA -1.473 55.030 56.287 0.360 0.000 0.833 103 K CB 2.068 34.684 32.500 0.194 0.000 1.317 103 K HN 0.409 nan 8.250 nan 0.000 0.441 104 P HA 0.157 nan 4.420 nan 0.000 0.282 104 P C -0.280 176.871 177.300 -0.248 0.000 1.249 104 P CA -0.616 62.203 63.100 -0.469 0.000 0.806 104 P CB 1.339 32.566 31.700 -0.789 0.000 0.984 105 L N 0.858 121.925 121.223 -0.261 0.000 2.467 105 L HA 0.240 4.580 4.340 0.000 0.000 0.213 105 L C 0.669 177.496 176.870 -0.071 0.000 1.053 105 L CA 0.557 55.333 54.840 -0.107 0.000 0.847 105 L CB -0.073 41.960 42.059 -0.044 0.000 1.075 105 L HN 0.517 nan 8.230 nan 0.000 0.479 106 H N -0.047 118.845 119.070 -0.297 0.000 3.017 106 H HA 0.469 5.025 4.556 0.000 0.000 0.340 106 H C -1.410 173.740 175.328 -0.296 0.000 1.014 106 H CA -0.522 55.386 56.048 -0.233 0.000 1.341 106 H CB 1.125 30.803 29.762 -0.140 0.000 1.739 106 H HN -0.123 nan 8.280 nan 0.000 0.506 107 L N 5.625 126.418 121.223 -0.716 0.000 2.408 107 L HA 0.552 4.892 4.340 0.000 0.000 0.257 107 L C 0.701 177.215 176.870 -0.593 0.000 1.053 107 L CA -0.402 54.096 54.840 -0.570 0.000 0.922 107 L CB 1.116 42.953 42.059 -0.369 0.000 1.261 107 L HN 0.755 nan 8.230 nan 0.000 0.458 108 G N -0.074 108.326 108.800 -0.665 0.000 2.753 108 G HA2 0.356 4.316 3.960 0.000 0.000 0.285 108 G HA3 0.356 4.316 3.960 0.000 0.000 0.285 108 G C 0.812 175.636 174.900 -0.125 0.000 1.344 108 G CA 0.141 45.042 45.100 -0.332 0.000 1.050 108 G HN 0.451 nan 8.290 nan 0.000 0.532 109 S N -1.370 114.308 115.700 -0.037 0.000 2.470 109 S HA 0.038 4.508 4.470 0.000 0.000 0.225 109 S C 1.749 176.328 174.600 -0.034 0.000 1.006 109 S CA 0.421 58.606 58.200 -0.025 0.000 0.934 109 S CB 0.092 63.290 63.200 -0.003 0.000 0.778 109 S HN 0.510 nan 8.310 nan 0.000 0.517 110 R N -0.385 120.104 120.500 -0.018 0.000 2.394 110 R HA 0.374 4.714 4.340 0.000 0.000 0.220 110 R C -0.475 175.506 176.300 -0.532 0.000 0.887 110 R CA 0.183 56.180 56.100 -0.171 0.000 1.034 110 R CB 0.480 30.764 30.300 -0.027 0.000 1.179 110 R HN 0.460 nan 8.270 nan 0.000 0.561 111 H N -0.719 118.381 119.070 0.050 0.000 3.017 111 H HA 0.357 4.913 4.556 0.000 0.000 0.346 111 H C -1.152 174.196 175.328 0.034 0.000 1.286 111 H CA -0.737 55.354 56.048 0.072 0.000 1.120 111 H CB 1.527 31.350 29.762 0.102 0.000 1.860 111 H HN -0.144 nan 8.280 nan 0.000 0.542 112 Q N 0.484 120.388 119.800 0.173 0.000 2.421 112 Q HA 0.716 5.057 4.340 0.000 0.000 0.280 112 Q C -1.439 174.584 176.000 0.039 0.000 1.085 112 Q CA -1.176 54.628 55.803 0.001 0.000 0.807 112 Q CB 3.686 32.427 28.738 0.006 0.000 1.405 112 Q HN 0.264 nan 8.270 nan 0.000 0.419 113 V N 1.241 121.075 119.914 -0.134 0.000 2.482 113 V HA 0.452 4.572 4.120 0.000 0.000 0.295 113 V C -1.457 174.516 176.094 -0.201 0.000 1.026 113 V CA -0.730 61.547 62.300 -0.038 0.000 0.856 113 V CB 0.773 32.609 31.823 0.021 0.000 1.001 113 V HN 0.655 nan 8.190 nan 0.000 0.424 114 W N 2.507 123.860 121.300 0.087 0.000 2.606 114 W HA 0.671 5.331 4.660 -0.000 0.000 0.332 114 W C 0.087 176.650 176.519 0.073 0.000 1.052 114 W CA -0.449 56.947 57.345 0.085 0.000 1.223 114 W CB 1.489 31.011 29.460 0.103 0.000 1.383 114 W HN 0.465 nan 8.180 nan 0.000 0.524 115 Q N 2.798 122.792 119.800 0.324 0.000 2.333 115 Q HA 0.585 4.925 4.340 0.000 0.000 0.265 115 Q C -1.439 174.694 176.000 0.221 0.000 0.989 115 Q CA -0.635 55.292 55.803 0.207 0.000 0.842 115 Q CB 0.913 29.732 28.738 0.136 0.000 1.262 115 Q HN 0.501 nan 8.270 nan 0.000 0.451 116 I N 3.343 124.008 120.570 0.158 0.000 2.418 116 I HA 0.290 4.460 4.170 0.000 0.000 0.287 116 I C -0.566 175.583 176.117 0.054 0.000 1.008 116 I CA -0.255 61.122 61.300 0.129 0.000 1.104 116 I CB 1.945 40.010 38.000 0.108 0.000 1.264 116 I HN 0.532 nan 8.210 nan 0.000 0.438 117 E N 6.495 126.722 120.200 0.045 0.000 2.166 117 E HA 0.634 4.984 4.350 0.000 0.000 0.275 117 E C -0.946 175.513 176.600 -0.235 0.000 0.941 117 E CA -0.649 55.667 56.400 -0.139 0.000 0.784 117 E CB 2.442 32.075 29.700 -0.112 0.000 1.115 117 E HN 0.430 nan 8.360 nan 0.000 0.399 118 I N 3.464 123.796 120.570 -0.397 0.000 2.406 118 I HA 0.349 4.519 4.170 0.000 0.000 0.290 118 I C -0.821 175.020 176.117 -0.461 0.000 0.999 118 I CA -0.597 60.550 61.300 -0.256 0.000 1.124 118 I CB 0.696 38.641 38.000 -0.091 0.000 1.289 118 I HN 0.355 nan 8.210 nan 0.000 0.441 119 F N 3.218 123.186 119.950 0.031 0.000 2.538 119 F HA 0.406 4.934 4.527 0.001 0.000 0.325 119 F C 0.349 176.160 175.800 0.018 0.000 1.066 119 F CA -0.930 57.086 58.000 0.025 0.000 0.946 119 F CB 1.073 40.086 39.000 0.023 0.000 1.199 119 F HN 0.455 nan 8.300 nan 0.000 0.473 120 D N -0.359 120.159 120.400 0.198 0.000 2.478 120 D HA 0.115 4.755 4.640 0.000 0.000 0.269 120 D C 0.580 176.943 176.300 0.106 0.000 1.232 120 D CA -0.438 53.630 54.000 0.113 0.000 1.059 120 D CB 0.286 41.132 40.800 0.077 0.000 1.104 120 D HN 0.651 nan 8.370 nan 0.000 0.566 121 E N -0.869 119.369 120.200 0.063 0.000 2.331 121 E HA -0.165 4.185 4.350 0.000 0.000 0.199 121 E C 0.885 177.506 176.600 0.036 0.000 1.008 121 E CA 0.819 57.244 56.400 0.043 0.000 0.843 121 E CB -0.121 29.595 29.700 0.027 0.000 0.761 121 E HN 0.417 nan 8.360 nan 0.000 0.507 122 K N -0.522 119.907 120.400 0.048 0.000 2.397 122 K HA 0.133 4.453 4.320 0.000 0.000 0.202 122 K C 0.808 177.430 176.600 0.037 0.000 1.022 122 K CA 0.386 56.694 56.287 0.034 0.000 1.141 122 K CB 1.072 33.593 32.500 0.035 0.000 0.857 122 K HN 0.173 nan 8.250 nan 0.000 0.514 123 G N 2.285 111.119 108.800 0.056 0.000 2.143 123 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 123 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 123 G C -0.243 174.770 174.900 0.189 0.000 0.981 123 G CA -0.166 44.944 45.100 0.017 0.000 0.665 123 G HN 0.278 nan 8.290 nan 0.000 0.528 124 R N -0.383 120.261 120.500 0.239 0.000 2.254 124 R HA 0.549 4.889 4.340 0.000 0.000 0.318 124 R C 0.447 176.923 176.300 0.293 0.000 1.031 124 R CA -0.854 55.395 56.100 0.249 0.000 0.905 124 R CB 1.349 31.723 30.300 0.124 0.000 1.050 124 R HN 0.246 nan 8.270 nan 0.000 0.456 125 L N 2.461 123.818 121.223 0.224 0.000 2.490 125 L HA -0.028 4.312 4.340 0.000 0.000 0.274 125 L C 0.035 176.846 176.870 -0.098 0.000 1.201 125 L CA 0.659 55.395 54.840 -0.173 0.000 0.869 125 L CB 0.773 42.735 42.059 -0.163 0.000 1.123 125 L HN 0.813 nan 8.230 nan 0.000 0.484 126 C N 2.821 122.030 119.300 -0.151 0.000 3.294 126 C HA 0.360 4.820 4.460 0.000 0.000 0.441 126 C C 0.304 175.279 174.990 -0.024 0.000 1.364 126 C CA -0.471 58.519 59.018 -0.047 0.000 2.059 126 C CB -0.311 27.421 27.740 -0.014 0.000 2.925 126 C HN 0.857 nan 8.230 nan 0.000 0.633 127 C N 0.942 120.188 119.300 -0.089 0.000 2.701 127 C HA 0.689 5.149 4.460 0.000 0.000 0.336 127 C C -0.670 174.252 174.990 -0.114 0.000 1.123 127 C CA -0.200 58.794 59.018 -0.040 0.000 1.326 127 C CB 0.727 28.504 27.740 0.062 0.000 1.833 127 C HN 0.375 nan 8.230 nan 0.000 0.473 128 S N 3.467 119.110 115.700 -0.096 0.000 2.498 128 S HA 0.809 5.279 4.470 0.000 0.000 0.317 128 S C -0.656 173.911 174.600 -0.054 0.000 1.090 128 S CA -0.129 58.022 58.200 -0.081 0.000 1.089 128 S CB 1.177 64.337 63.200 -0.067 0.000 0.997 128 S HN 1.162 nan 8.310 nan 0.000 0.470 129 S N 4.106 119.796 115.700 -0.017 0.000 2.569 129 S HA 0.710 5.180 4.470 0.000 0.000 0.280 129 S C -1.390 173.241 174.600 0.052 0.000 1.111 129 S CA -0.824 57.381 58.200 0.008 0.000 0.887 129 S CB 1.154 64.366 63.200 0.019 0.000 1.095 129 S HN 0.800 nan 8.310 nan 0.000 0.476 130 R N 1.469 122.005 120.500 0.060 0.000 2.621 130 R HA 0.625 4.965 4.340 0.000 0.000 0.292 130 R C -1.674 174.695 176.300 0.115 0.000 0.969 130 R CA -0.864 55.294 56.100 0.096 0.000 0.887 130 R CB 1.867 32.206 30.300 0.066 0.000 1.180 130 R HN 0.545 nan 8.270 nan 0.000 0.450 131 L N 1.046 122.376 121.223 0.179 0.000 2.381 131 L HA 0.479 4.819 4.340 0.000 0.000 0.274 131 L C -0.997 176.011 176.870 0.230 0.000 0.988 131 L CA 0.067 55.022 54.840 0.191 0.000 0.824 131 L CB 2.423 44.609 42.059 0.212 0.000 1.263 131 L HN 0.514 nan 8.230 nan 0.000 0.410 132 T N 3.242 117.903 114.554 0.177 0.000 2.758 132 T HA 0.635 4.985 4.350 0.000 0.000 0.285 132 T C -0.121 174.702 174.700 0.205 0.000 0.981 132 T CA -0.308 61.899 62.100 0.178 0.000 0.965 132 T CB 0.999 69.937 68.868 0.118 0.000 0.927 132 T HN 0.805 nan 8.240 nan 0.000 0.448 133 T N -0.063 114.642 114.554 0.251 0.000 2.942 133 T HA 0.842 5.192 4.350 0.000 0.000 0.289 133 T C -0.516 174.318 174.700 0.224 0.000 1.044 133 T CA -1.078 61.160 62.100 0.231 0.000 1.023 133 T CB 1.795 70.822 68.868 0.266 0.000 1.123 133 T HN 0.629 nan 8.240 nan 0.000 0.512 134 A N 1.941 124.848 122.820 0.145 0.000 2.331 134 A HA 0.733 5.053 4.320 0.000 0.000 0.320 134 A C -0.166 177.384 177.584 -0.057 0.000 1.138 134 A CA -1.062 50.971 52.037 -0.007 0.000 0.790 134 A CB 0.414 19.447 19.000 0.055 0.000 1.206 134 A HN 0.904 nan 8.150 nan 0.000 0.470 135 I N 3.252 123.722 120.570 -0.166 0.000 2.325 135 I HA 0.241 4.412 4.170 0.000 0.000 0.291 135 I C -0.567 175.508 176.117 -0.070 0.000 1.019 135 I CA -0.008 61.250 61.300 -0.071 0.000 1.302 135 I CB 0.811 38.771 38.000 -0.067 0.000 1.401 135 I HN 0.483 nan 8.210 nan 0.000 0.485 136 L N 6.235 127.448 121.223 -0.016 0.000 2.325 136 L HA 0.480 4.820 4.340 0.000 0.000 0.278 136 L C 0.248 177.120 176.870 0.004 0.000 1.023 136 L CA -0.860 53.975 54.840 -0.008 0.000 0.811 136 L CB 1.445 43.509 42.059 0.008 0.000 1.249 136 L HN 0.510 nan 8.230 nan 0.000 0.431 137 E N 0.000 120.201 120.200 0.001 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.404 56.400 0.006 0.000 0.976 137 E CB 0.000 29.701 29.700 0.002 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440