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 1slb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.677 177.584 0.155 0.000 1.274 1 A CA 0.000 52.135 52.037 0.163 0.000 0.836 1 A CB 0.000 19.111 19.000 0.184 0.000 0.831 2 C N 1.948 121.327 119.300 0.131 0.000 3.163 2 C HA 0.817 5.278 4.460 0.001 0.000 0.228 2 C C 1.030 176.079 174.990 0.097 0.000 1.593 2 C CA 0.589 59.673 59.018 0.109 0.000 1.489 2 C CB -0.759 27.037 27.740 0.094 0.000 2.294 2 C HN 1.475 nan 8.230 nan 0.000 0.508 3 G N -0.026 108.835 108.800 0.102 0.000 3.392 3 G HA2 0.543 4.503 3.960 0.001 0.000 0.188 3 G HA3 0.543 4.503 3.960 0.001 0.000 0.188 3 G C 0.081 175.017 174.900 0.060 0.000 1.485 3 G CA -0.249 44.900 45.100 0.081 0.000 0.943 3 G HN 0.708 nan 8.290 nan 0.000 0.627 4 L N 0.623 121.875 121.223 0.048 0.000 2.559 4 L HA 0.372 4.713 4.340 0.001 0.000 0.282 4 L C -0.499 176.376 176.870 0.009 0.000 1.232 4 L CA 0.374 55.230 54.840 0.027 0.000 0.885 4 L CB 0.780 42.851 42.059 0.019 0.000 1.131 4 L HN 0.079 nan 8.230 nan 0.000 0.498 5 V N 5.296 125.204 119.914 -0.010 0.000 2.482 5 V HA 0.736 4.857 4.120 0.001 0.000 0.295 5 V C -0.133 175.922 176.094 -0.066 0.000 1.026 5 V CA -0.340 61.917 62.300 -0.071 0.000 0.856 5 V CB 1.177 33.002 31.823 0.004 0.000 1.001 5 V HN 0.984 nan 8.190 nan 0.000 0.424 6 A N 3.851 126.593 122.820 -0.130 0.000 2.304 6 A HA 0.928 5.248 4.320 0.001 0.000 0.314 6 A C 0.090 177.623 177.584 -0.086 0.000 1.187 6 A CA -0.238 51.768 52.037 -0.052 0.000 0.810 6 A CB 1.358 20.375 19.000 0.028 0.000 1.183 6 A HN 1.030 nan 8.150 nan 0.000 0.487 7 S N 1.589 117.290 115.700 0.001 0.000 2.810 7 S HA 0.598 5.068 4.470 0.001 0.000 0.315 7 S C 0.340 174.958 174.600 0.029 0.000 1.138 7 S CA -0.254 57.990 58.200 0.074 0.000 0.889 7 S CB 0.928 64.238 63.200 0.184 0.000 1.236 7 S HN 1.159 nan 8.310 nan 0.000 0.548 8 N N -0.324 118.401 118.700 0.041 0.000 2.735 8 N HA -0.141 4.600 4.740 0.001 0.000 0.248 8 N C -0.889 174.594 175.510 -0.045 0.000 1.083 8 N CA 0.302 53.354 53.050 0.003 0.000 0.703 8 N CB -1.165 37.323 38.487 0.001 0.000 1.005 8 N HN 0.617 nan 8.380 nan 0.000 0.550 9 L N -0.080 121.107 121.223 -0.061 0.000 2.431 9 L HA 0.371 4.711 4.340 0.001 0.000 0.260 9 L C 0.913 177.726 176.870 -0.095 0.000 1.098 9 L CA -0.507 54.242 54.840 -0.152 0.000 0.800 9 L CB 0.906 42.851 42.059 -0.190 0.000 1.210 9 L HN 0.090 nan 8.230 nan 0.000 0.465 10 N N 0.768 119.396 118.700 -0.120 0.000 2.664 10 N HA 0.219 4.960 4.740 0.001 0.000 0.287 10 N C -1.270 174.239 175.510 -0.000 0.000 1.869 10 N CA -0.357 52.672 53.050 -0.035 0.000 0.832 10 N CB 0.392 38.863 38.487 -0.026 0.000 1.293 10 N HN 0.358 nan 8.380 nan 0.000 0.498 11 L N 1.478 122.710 121.223 0.015 0.000 2.433 11 L HA 0.328 4.668 4.340 0.001 0.000 0.275 11 L C -0.370 176.684 176.870 0.306 0.000 1.128 11 L CA 0.589 55.498 54.840 0.116 0.000 0.875 11 L CB -0.084 42.033 42.059 0.096 0.000 1.171 11 L HN 0.154 nan 8.230 nan 0.000 0.463 12 K N 5.502 126.067 120.400 0.276 0.000 2.238 12 K HA 0.568 4.889 4.320 0.001 0.000 0.239 12 K C -2.472 174.188 176.600 0.100 0.000 0.987 12 K CA -1.967 54.459 56.287 0.232 0.000 0.857 12 K CB 0.912 33.460 32.500 0.081 0.000 1.154 12 K HN 0.330 nan 8.250 nan 0.000 0.439 13 P HA -0.063 nan 4.420 nan 0.000 0.261 13 P C 0.378 177.617 177.300 -0.101 0.000 1.183 13 P CA 1.053 63.955 63.100 -0.331 0.000 0.761 13 P CB 0.451 31.881 31.700 -0.451 0.000 0.785 14 G N 2.371 111.151 108.800 -0.034 0.000 2.481 14 G HA2 -0.149 3.812 3.960 0.001 0.000 0.200 14 G HA3 -0.149 3.812 3.960 0.001 0.000 0.200 14 G C 0.046 174.968 174.900 0.035 0.000 1.012 14 G CA -0.429 44.668 45.100 -0.005 0.000 0.676 14 G HN 0.515 nan 8.290 nan 0.000 0.488 15 E N -0.165 120.081 120.200 0.076 0.000 2.342 15 E HA 0.528 4.879 4.350 0.001 0.000 0.257 15 E C -0.383 176.282 176.600 0.108 0.000 1.150 15 E CA -0.016 56.444 56.400 0.100 0.000 0.926 15 E CB 1.958 31.742 29.700 0.139 0.000 1.074 15 E HN 0.438 nan 8.360 nan 0.000 0.449 16 C N 2.390 121.745 119.300 0.093 0.000 2.396 16 C HA 0.511 4.972 4.460 0.001 0.000 0.321 16 C C -0.897 174.121 174.990 0.048 0.000 1.233 16 C CA -0.707 58.346 59.018 0.059 0.000 1.440 16 C CB -0.383 27.369 27.740 0.021 0.000 2.110 16 C HN 0.683 nan 8.230 nan 0.000 0.473 17 L N 6.835 128.074 121.223 0.028 0.000 2.260 17 L HA 0.576 4.917 4.340 0.001 0.000 0.289 17 L C 0.184 176.995 176.870 -0.099 0.000 1.057 17 L CA 0.213 55.033 54.840 -0.033 0.000 0.811 17 L CB 0.105 42.171 42.059 0.012 0.000 1.184 17 L HN 0.721 nan 8.230 nan 0.000 0.429 18 R N 4.986 125.390 120.500 -0.160 0.000 2.288 18 R HA 0.537 4.878 4.340 0.001 0.000 0.326 18 R C -1.790 174.430 176.300 -0.134 0.000 0.959 18 R CA -0.468 55.560 56.100 -0.120 0.000 0.834 18 R CB 1.387 31.627 30.300 -0.101 0.000 1.157 18 R HN 0.505 nan 8.270 nan 0.000 0.470 19 V N 5.230 125.107 119.914 -0.062 0.000 2.495 19 V HA 0.526 4.647 4.120 0.001 0.000 0.298 19 V C 0.028 176.159 176.094 0.062 0.000 1.031 19 V CA -0.822 61.474 62.300 -0.007 0.000 0.871 19 V CB 1.907 33.772 31.823 0.070 0.000 0.988 19 V HN 0.626 nan 8.190 nan 0.000 0.432 20 R N 2.407 122.920 120.500 0.022 0.000 2.621 20 R HA 0.782 5.122 4.340 0.001 0.000 0.292 20 R C -0.362 175.882 176.300 -0.092 0.000 0.969 20 R CA -0.222 55.890 56.100 0.019 0.000 0.887 20 R CB 2.134 32.419 30.300 -0.025 0.000 1.180 20 R HN 0.954 nan 8.270 nan 0.000 0.450 21 G N 1.631 110.347 108.800 -0.140 0.000 2.660 21 G HA2 0.194 4.155 3.960 0.001 0.000 0.290 21 G HA3 0.194 4.155 3.960 0.001 0.000 0.290 21 G C -1.754 172.900 174.900 -0.409 0.000 1.432 21 G CA -0.573 44.162 45.100 -0.608 0.000 0.807 21 G HN 0.527 nan 8.290 nan 0.000 0.485 22 E N 0.121 120.032 120.200 -0.481 0.000 2.134 22 E HA 0.457 4.808 4.350 0.001 0.000 0.278 22 E C 0.046 176.537 176.600 -0.182 0.000 0.959 22 E CA -0.675 55.587 56.400 -0.231 0.000 0.783 22 E CB 1.572 31.165 29.700 -0.179 0.000 1.095 22 E HN 0.535 nan 8.360 nan 0.000 0.399 23 V N 2.211 122.100 119.914 -0.042 0.000 2.461 23 V HA 0.623 4.744 4.120 0.001 0.000 0.275 23 V C 0.539 176.615 176.094 -0.031 0.000 1.047 23 V CA -0.741 61.566 62.300 0.012 0.000 0.955 23 V CB 0.704 32.570 31.823 0.072 0.000 0.988 23 V HN 0.757 nan 8.190 nan 0.000 0.471 24 A N 4.175 126.977 122.820 -0.031 0.000 2.521 24 A HA 0.523 4.844 4.320 0.001 0.000 0.237 24 A C 1.684 179.209 177.584 -0.099 0.000 1.087 24 A CA 0.509 52.514 52.037 -0.055 0.000 0.777 24 A CB -0.060 18.921 19.000 -0.031 0.000 1.035 24 A HN 1.943 nan 8.150 nan 0.000 0.510 25 A N -0.176 122.596 122.820 -0.080 0.000 1.929 25 A HA 0.023 4.343 4.320 0.001 0.000 0.216 25 A C 1.296 178.813 177.584 -0.111 0.000 1.176 25 A CA 1.831 53.815 52.037 -0.087 0.000 0.628 25 A CB -0.205 18.762 19.000 -0.055 0.000 0.816 25 A HN 0.782 nan 8.150 nan 0.000 0.444 26 D N 0.122 120.466 120.400 -0.093 0.000 3.071 26 D HA 0.436 5.076 4.640 0.001 0.000 0.259 26 D C -0.033 176.204 176.300 -0.105 0.000 1.331 26 D CA 0.056 54.004 54.000 -0.086 0.000 0.861 26 D CB -0.340 40.432 40.800 -0.048 0.000 1.059 26 D HN 0.303 nan 8.370 nan 0.000 0.486 27 A N 1.107 123.803 122.820 -0.207 0.000 2.396 27 A HA 0.227 4.547 4.320 0.001 0.000 0.279 27 A C 1.207 178.687 177.584 -0.174 0.000 1.165 27 A CA -0.173 51.727 52.037 -0.229 0.000 0.824 27 A CB 0.451 19.185 19.000 -0.444 0.000 1.100 27 A HN 0.311 nan 8.150 nan 0.000 0.516 28 K N 1.239 121.673 120.400 0.057 0.000 2.244 28 K HA 0.141 4.462 4.320 0.001 0.000 0.200 28 K C 0.343 177.133 176.600 0.317 0.000 1.052 28 K CA 1.159 57.532 56.287 0.143 0.000 0.980 28 K CB 0.139 32.664 32.500 0.042 0.000 0.838 28 K HN 0.892 nan 8.250 nan 0.000 0.481 29 S N -0.267 115.628 115.700 0.324 0.000 2.656 29 S HA 0.520 4.991 4.470 0.001 0.000 0.265 29 S C -1.385 173.387 174.600 0.287 0.000 1.110 29 S CA -1.243 57.121 58.200 0.273 0.000 0.821 29 S CB 0.769 64.008 63.200 0.064 0.000 1.099 29 S HN 0.218 nan 8.310 nan 0.000 0.471 30 F N -0.333 119.594 119.950 -0.039 0.000 2.711 30 F HA 0.926 5.453 4.527 0.001 0.000 0.313 30 F C -2.056 173.596 175.800 -0.247 0.000 1.141 30 F CA -1.322 56.613 58.000 -0.108 0.000 0.941 30 F CB 0.885 39.790 39.000 -0.159 0.000 1.349 30 F HN 0.910 nan 8.300 nan 0.000 0.464 31 L N 0.324 121.547 121.223 -0.000 0.000 2.582 31 L HA 0.793 5.133 4.340 0.001 0.000 0.257 31 L C -2.243 174.656 176.870 0.049 0.000 0.974 31 L CA -0.942 53.795 54.840 -0.172 0.000 0.851 31 L CB 2.234 44.176 42.059 -0.195 0.000 1.424 31 L HN 0.857 nan 8.230 nan 0.000 0.412 32 L N 2.285 123.544 121.223 0.060 0.000 2.381 32 L HA 0.621 4.961 4.340 0.001 0.000 0.274 32 L C -0.979 175.954 176.870 0.105 0.000 0.988 32 L CA -0.518 54.397 54.840 0.124 0.000 0.824 32 L CB 2.034 44.176 42.059 0.138 0.000 1.263 32 L HN 0.683 nan 8.230 nan 0.000 0.410 33 N N 4.384 123.161 118.700 0.129 0.000 2.372 33 N HA 0.662 5.403 4.740 0.001 0.000 0.291 33 N C -1.176 174.417 175.510 0.137 0.000 1.024 33 N CA -0.313 52.855 53.050 0.196 0.000 0.873 33 N CB 2.362 41.033 38.487 0.306 0.000 1.206 33 N HN 0.404 nan 8.380 nan 0.000 0.486 34 L N 1.135 122.443 121.223 0.140 0.000 2.385 34 L HA 0.859 5.199 4.340 0.001 0.000 0.273 34 L C 0.745 177.684 176.870 0.115 0.000 0.990 34 L CA -0.604 54.285 54.840 0.082 0.000 0.821 34 L CB 1.941 43.990 42.059 -0.017 0.000 1.279 34 L HN 0.687 nan 8.230 nan 0.000 0.412 35 G N 1.933 110.812 108.800 0.131 0.000 2.441 35 G HA2 0.125 4.086 3.960 0.001 0.000 0.225 35 G HA3 0.125 4.086 3.960 0.001 0.000 0.225 35 G C -0.367 174.588 174.900 0.091 0.000 1.200 35 G CA -0.424 44.729 45.100 0.088 0.000 0.947 35 G HN 0.476 nan 8.290 nan 0.000 0.484 36 K N 0.031 120.445 120.400 0.023 0.000 2.244 36 K HA 0.315 4.636 4.320 0.001 0.000 0.200 36 K C 0.009 176.551 176.600 -0.097 0.000 1.052 36 K CA 1.465 57.749 56.287 -0.004 0.000 0.980 36 K CB 0.259 32.744 32.500 -0.026 0.000 0.838 36 K HN 0.663 nan 8.250 nan 0.000 0.481 37 D N -2.197 118.025 120.400 -0.296 0.000 2.792 37 D HA -0.022 4.619 4.640 0.001 0.000 0.335 37 D C -0.265 175.564 176.300 -0.784 0.000 1.353 37 D CA -0.688 52.895 54.000 -0.695 0.000 0.839 37 D CB 0.130 40.708 40.800 -0.370 0.000 1.396 37 D HN -0.236 nan 8.370 nan 0.000 0.479 38 D N -1.419 118.528 120.400 -0.754 0.000 2.310 38 D HA -0.043 4.598 4.640 0.001 0.000 0.212 38 D C 0.382 176.519 176.300 -0.271 0.000 0.965 38 D CA 1.154 54.918 54.000 -0.393 0.000 0.879 38 D CB -0.150 40.528 40.800 -0.204 0.000 0.921 38 D HN 0.425 nan 8.370 nan 0.000 0.510 39 N N -0.746 117.795 118.700 -0.265 0.000 2.236 39 N HA 0.117 4.857 4.740 0.001 0.000 0.196 39 N C -0.578 174.801 175.510 -0.218 0.000 1.114 39 N CA -0.080 52.823 53.050 -0.246 0.000 0.859 39 N CB 0.461 38.833 38.487 -0.192 0.000 0.982 39 N HN -0.033 nan 8.380 nan 0.000 0.493 40 N N 1.241 119.829 118.700 -0.186 0.000 2.690 40 N HA 0.228 4.968 4.740 0.001 0.000 0.255 40 N C -1.530 173.942 175.510 -0.064 0.000 1.195 40 N CA -0.132 52.849 53.050 -0.115 0.000 0.790 40 N CB 1.543 39.977 38.487 -0.088 0.000 1.216 40 N HN 0.023 nan 8.380 nan 0.000 0.528 41 L N 1.069 122.269 121.223 -0.038 0.000 2.313 41 L HA 0.413 4.753 4.340 0.001 0.000 0.283 41 L C 1.752 178.693 176.870 0.117 0.000 1.013 41 L CA -0.861 54.014 54.840 0.058 0.000 0.816 41 L CB 1.644 43.759 42.059 0.092 0.000 1.236 41 L HN 0.511 nan 8.230 nan 0.000 0.419 42 C N 1.666 121.042 119.300 0.127 0.000 2.495 42 C HA 0.390 4.851 4.460 0.001 0.000 0.275 42 C C 0.301 175.461 174.990 0.283 0.000 1.392 42 C CA -0.210 58.919 59.018 0.185 0.000 1.766 42 C CB -0.497 27.315 27.740 0.121 0.000 1.933 42 C HN 0.641 nan 8.230 nan 0.000 0.519 43 L N 0.395 121.733 121.223 0.193 0.000 2.493 43 L HA 0.580 4.921 4.340 0.001 0.000 0.265 43 L C -1.370 175.600 176.870 0.167 0.000 0.954 43 L CA -0.576 54.337 54.840 0.121 0.000 0.844 43 L CB 1.495 43.589 42.059 0.057 0.000 1.302 43 L HN 0.400 nan 8.230 nan 0.000 0.405 44 H N 4.512 123.593 119.070 0.019 0.000 2.887 44 H HA 0.430 4.987 4.556 0.001 0.000 0.300 44 H C -1.920 173.413 175.328 0.008 0.000 1.038 44 H CA -0.472 55.637 56.048 0.101 0.000 1.352 44 H CB 0.776 30.688 29.762 0.249 0.000 1.473 44 H HN 0.509 nan 8.280 nan 0.000 0.503 45 F N 5.133 124.867 119.950 -0.359 0.000 2.375 45 F HA 0.321 4.849 4.527 0.001 0.000 0.362 45 F C -0.466 174.999 175.800 -0.559 0.000 1.129 45 F CA -0.382 57.409 58.000 -0.348 0.000 1.154 45 F CB 0.339 39.218 39.000 -0.203 0.000 1.205 45 F HN 0.673 nan 8.300 nan 0.000 0.513 46 N N 7.720 125.936 118.700 -0.806 0.000 2.904 46 N HA 0.361 5.101 4.740 0.001 0.000 0.257 46 N C -2.842 172.173 175.510 -0.824 0.000 1.363 46 N CA -1.925 50.637 53.050 -0.813 0.000 0.856 46 N CB 0.856 39.004 38.487 -0.564 0.000 1.166 46 N HN 0.223 nan 8.380 nan 0.000 0.499 47 P HA 0.124 nan 4.420 nan 0.000 0.271 47 P C -1.056 175.913 177.300 -0.551 0.000 1.220 47 P CA 0.129 62.687 63.100 -0.904 0.000 0.768 47 P CB 0.688 31.385 31.700 -1.672 0.000 0.848 48 R N 2.665 122.981 120.500 -0.307 0.000 2.451 48 R HA 0.387 4.727 4.340 0.001 0.000 0.307 48 R C 0.274 176.329 176.300 -0.408 0.000 0.965 48 R CA -0.304 55.639 56.100 -0.261 0.000 0.865 48 R CB 0.490 30.669 30.300 -0.201 0.000 1.174 48 R HN 0.386 nan 8.270 nan 0.000 0.455 49 F N 0.679 120.595 119.950 -0.055 0.000 2.149 49 F HA 0.071 4.598 4.527 0.001 0.000 0.294 49 F C 1.126 176.840 175.800 -0.143 0.000 1.095 49 F CA 0.734 58.692 58.000 -0.070 0.000 1.276 49 F CB 0.387 39.452 39.000 0.109 0.000 1.023 49 F HN 0.410 nan 8.300 nan 0.000 0.480 50 N N -0.021 118.739 118.700 0.101 0.000 2.976 50 N HA 0.451 5.191 4.740 0.001 0.000 0.220 50 N C -1.794 173.691 175.510 -0.041 0.000 1.428 50 N CA 0.061 53.111 53.050 0.001 0.000 0.748 50 N CB 0.391 38.892 38.487 0.024 0.000 1.484 50 N HN 0.097 nan 8.380 nan 0.000 0.578 51 A N 1.728 124.494 122.820 -0.089 0.000 2.594 51 A HA 0.464 4.785 4.320 0.001 0.000 0.296 51 A C -0.230 177.263 177.584 -0.152 0.000 1.061 51 A CA -0.384 51.534 52.037 -0.199 0.000 0.689 51 A CB 0.649 19.518 19.000 -0.218 0.000 1.280 51 A HN 0.666 nan 8.150 nan 0.000 0.406 52 H N 0.429 119.464 119.070 -0.058 0.000 2.713 52 H HA -0.224 4.333 4.556 0.001 0.000 0.311 52 H C 1.366 176.647 175.328 -0.078 0.000 1.175 52 H CA 1.822 57.828 56.048 -0.070 0.000 1.143 52 H CB -1.463 28.244 29.762 -0.091 0.000 1.434 52 H HN 2.511 nan 8.280 nan 0.000 0.418 53 G N 0.341 109.134 108.800 -0.011 0.000 2.179 53 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 53 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 53 G C -0.263 174.606 174.900 -0.052 0.000 1.010 53 G CA 0.537 45.619 45.100 -0.030 0.000 0.736 53 G HN 0.585 nan 8.290 nan 0.000 0.513 54 D N -0.486 119.872 120.400 -0.069 0.000 2.505 54 D HA 0.535 5.176 4.640 0.001 0.000 0.249 54 D C -0.332 175.873 176.300 -0.158 0.000 1.082 54 D CA -0.274 53.654 54.000 -0.120 0.000 0.839 54 D CB 2.230 42.950 40.800 -0.134 0.000 1.317 54 D HN 0.038 nan 8.370 nan 0.000 0.497 55 V N 3.753 123.550 119.914 -0.194 0.000 2.350 55 V HA 0.188 4.309 4.120 0.001 0.000 0.285 55 V C -0.027 175.832 176.094 -0.391 0.000 1.014 55 V CA -0.868 61.304 62.300 -0.214 0.000 0.831 55 V CB 0.966 32.707 31.823 -0.137 0.000 1.000 55 V HN 0.546 nan 8.190 nan 0.000 0.433 56 N N 2.782 121.089 118.700 -0.655 0.000 2.705 56 N HA -0.154 4.586 4.740 0.001 0.000 0.255 56 N C 0.031 174.707 175.510 -1.389 0.000 1.008 56 N CA 1.263 53.437 53.050 -1.461 0.000 0.742 56 N CB -0.730 37.324 38.487 -0.721 0.000 0.906 56 N HN 0.784 nan 8.380 nan 0.000 0.541 57 T N 0.273 114.203 114.554 -1.039 0.000 2.893 57 T HA 0.595 4.945 4.350 0.001 0.000 0.293 57 T C 0.652 175.195 174.700 -0.261 0.000 1.027 57 T CA -0.572 61.251 62.100 -0.461 0.000 0.988 57 T CB 1.975 70.669 68.868 -0.290 0.000 1.043 57 T HN 0.089 nan 8.240 nan 0.000 0.461 58 I N 2.651 123.175 120.570 -0.076 0.000 2.304 58 I HA 0.385 4.556 4.170 0.001 0.000 0.291 58 I C -0.420 175.560 176.117 -0.228 0.000 1.018 58 I CA -0.818 60.383 61.300 -0.165 0.000 1.260 58 I CB 1.178 39.100 38.000 -0.131 0.000 1.390 58 I HN 0.239 nan 8.210 nan 0.000 0.475 59 V N 6.194 125.943 119.914 -0.275 0.000 2.398 59 V HA 0.326 4.446 4.120 0.001 0.000 0.286 59 V C -0.146 175.821 176.094 -0.212 0.000 1.026 59 V CA -0.410 61.766 62.300 -0.207 0.000 0.868 59 V CB 1.488 33.193 31.823 -0.197 0.000 0.982 59 V HN 0.805 nan 8.190 nan 0.000 0.443 60 C N 4.734 123.946 119.300 -0.146 0.000 2.493 60 C HA 0.821 5.282 4.460 0.001 0.000 0.326 60 C C 0.114 174.978 174.990 -0.210 0.000 1.200 60 C CA -0.470 58.383 59.018 -0.274 0.000 1.739 60 C CB 1.478 28.969 27.740 -0.415 0.000 2.300 60 C HN 0.960 nan 8.230 nan 0.000 0.500 61 N N 0.102 118.665 118.700 -0.229 0.000 2.961 61 N HA 0.507 5.248 4.740 0.001 0.000 0.245 61 N C -1.093 174.633 175.510 0.361 0.000 1.404 61 N CA -0.167 52.998 53.050 0.192 0.000 0.880 61 N CB 2.072 40.649 38.487 0.149 0.000 1.461 61 N HN 0.786 nan 8.380 nan 0.000 0.510 62 S N 0.052 116.064 115.700 0.521 0.000 2.689 62 S HA 0.743 5.213 4.470 0.001 0.000 0.306 62 S C -0.749 174.041 174.600 0.316 0.000 1.104 62 S CA -0.717 57.734 58.200 0.418 0.000 0.973 62 S CB 2.366 65.800 63.200 0.391 0.000 1.121 62 S HN 0.595 nan 8.310 nan 0.000 0.523 63 K N 0.531 120.981 120.400 0.083 0.000 2.578 63 K HA 0.390 4.711 4.320 0.001 0.000 0.250 63 K C -2.252 174.277 176.600 -0.118 0.000 0.955 63 K CA -0.293 55.886 56.287 -0.180 0.000 0.825 63 K CB 1.386 33.505 32.500 -0.635 0.000 1.151 63 K HN 0.662 nan 8.250 nan 0.000 0.432 64 D N 3.126 123.474 120.400 -0.087 0.000 2.344 64 D HA 0.387 5.027 4.640 0.001 0.000 0.239 64 D C -0.343 175.902 176.300 -0.092 0.000 1.064 64 D CA 0.364 54.329 54.000 -0.059 0.000 0.829 64 D CB 1.551 42.345 40.800 -0.010 0.000 1.129 64 D HN 0.769 nan 8.370 nan 0.000 0.506 65 A N 3.138 125.900 122.820 -0.097 0.000 2.640 65 A HA 0.027 4.347 4.320 0.001 0.000 0.300 65 A C 1.560 179.065 177.584 -0.132 0.000 1.499 65 A CA 1.878 53.856 52.037 -0.099 0.000 0.759 65 A CB -1.968 16.994 19.000 -0.064 0.000 1.048 65 A HN 1.657 nan 8.150 nan 0.000 0.450 66 G N -2.525 106.154 108.800 -0.201 0.000 2.267 66 G HA2 0.143 4.103 3.960 0.001 0.000 0.257 66 G HA3 0.143 4.103 3.960 0.001 0.000 0.257 66 G C 0.760 175.473 174.900 -0.312 0.000 0.998 66 G CA 1.235 46.180 45.100 -0.258 0.000 0.620 66 G HN 2.575 nan 8.290 nan 0.000 0.529 67 A N -0.097 122.590 122.820 -0.222 0.000 2.260 67 A HA 0.613 4.934 4.320 0.001 0.000 0.308 67 A C 0.150 177.661 177.584 -0.122 0.000 1.254 67 A CA -0.427 51.522 52.037 -0.147 0.000 0.874 67 A CB 0.287 19.259 19.000 -0.046 0.000 1.153 67 A HN 0.526 nan 8.150 nan 0.000 0.527 68 W N 1.935 123.216 121.300 -0.032 0.000 2.148 68 W HA 0.395 5.055 4.660 0.001 0.000 0.347 68 W C 1.069 177.589 176.519 0.002 0.000 1.288 68 W CA 0.877 58.203 57.345 -0.032 0.000 1.252 68 W CB 0.851 30.273 29.460 -0.062 0.000 1.156 68 W HN 0.895 nan 8.180 nan 0.000 0.580 69 G N 0.211 109.222 108.800 0.352 0.000 2.702 69 G HA2 0.627 4.588 3.960 0.001 0.000 0.254 69 G HA3 0.627 4.588 3.960 0.001 0.000 0.254 69 G C -1.102 173.912 174.900 0.191 0.000 1.380 69 G CA -0.869 44.364 45.100 0.222 0.000 1.042 69 G HN 0.700 nan 8.290 nan 0.000 0.557 70 A N -0.478 122.432 122.820 0.149 0.000 2.440 70 A HA 0.479 4.800 4.320 0.001 0.000 0.251 70 A C 0.281 177.955 177.584 0.151 0.000 1.089 70 A CA -0.112 51.993 52.037 0.114 0.000 0.779 70 A CB 0.014 19.064 19.000 0.083 0.000 1.022 70 A HN 0.568 nan 8.150 nan 0.000 0.492 71 E N 0.874 121.129 120.200 0.091 0.000 2.343 71 E HA 0.286 4.636 4.350 0.001 0.000 0.269 71 E C -0.325 176.346 176.600 0.118 0.000 1.047 71 E CA -0.242 56.209 56.400 0.086 0.000 0.874 71 E CB 0.965 30.653 29.700 -0.020 0.000 1.033 71 E HN 0.674 nan 8.360 nan 0.000 0.409 72 Q N 2.592 122.494 119.800 0.170 0.000 2.325 72 Q HA 0.343 4.684 4.340 0.001 0.000 0.270 72 Q C -1.204 174.828 176.000 0.053 0.000 1.020 72 Q CA -0.841 55.065 55.803 0.171 0.000 0.785 72 Q CB 1.045 30.015 28.738 0.388 0.000 1.259 72 Q HN 0.298 nan 8.270 nan 0.000 0.452 73 R N 1.898 122.399 120.500 0.002 0.000 2.460 73 R HA 0.340 4.680 4.340 0.001 0.000 0.303 73 R C -0.684 175.571 176.300 -0.075 0.000 0.968 73 R CA -0.539 55.523 56.100 -0.063 0.000 0.889 73 R CB 1.185 31.444 30.300 -0.068 0.000 1.123 73 R HN 0.528 nan 8.270 nan 0.000 0.455 74 E N 0.438 120.558 120.200 -0.135 0.000 2.280 74 E HA 0.205 4.556 4.350 0.001 0.000 0.264 74 E C 0.253 176.819 176.600 -0.057 0.000 1.064 74 E CA -0.270 56.055 56.400 -0.125 0.000 0.900 74 E CB 1.282 30.821 29.700 -0.268 0.000 1.123 74 E HN 0.500 nan 8.360 nan 0.000 0.418 75 S N -0.146 115.546 115.700 -0.014 0.000 2.446 75 S HA 0.122 4.592 4.470 0.001 0.000 0.225 75 S C 0.706 175.185 174.600 -0.202 0.000 1.016 75 S CA 0.438 58.594 58.200 -0.074 0.000 0.943 75 S CB 0.302 63.486 63.200 -0.027 0.000 0.786 75 S HN 0.570 nan 8.310 nan 0.000 0.508 76 A N 0.872 123.439 122.820 -0.422 0.000 2.340 76 A HA 0.769 5.090 4.320 0.001 0.000 0.331 76 A C -1.207 176.254 177.584 -0.205 0.000 1.140 76 A CA -0.452 51.236 52.037 -0.582 0.000 0.801 76 A CB 0.677 18.786 19.000 -1.485 0.000 1.234 76 A HN 0.264 nan 8.150 nan 0.000 0.469 77 F N 3.755 123.536 119.950 -0.282 0.000 2.660 77 F HA 0.417 4.944 4.527 0.001 0.000 0.352 77 F C -2.040 173.633 175.800 -0.211 0.000 1.257 77 F CA -2.109 55.795 58.000 -0.160 0.000 1.200 77 F CB 1.965 40.903 39.000 -0.103 0.000 1.473 77 F HN 0.378 nan 8.300 nan 0.000 0.561 78 P HA 0.190 nan 4.420 nan 0.000 0.220 78 P C -1.168 175.637 177.300 -0.826 0.000 1.778 78 P CA 0.407 63.160 63.100 -0.577 0.000 0.912 78 P CB -0.468 30.958 31.700 -0.456 0.000 1.861 79 F N -0.279 119.471 119.950 -0.333 0.000 2.613 79 F HA 0.559 5.087 4.527 0.002 0.000 0.314 79 F C 0.192 176.062 175.800 0.117 0.000 1.075 79 F CA -0.811 57.078 58.000 -0.185 0.000 0.945 79 F CB 1.945 40.651 39.000 -0.490 0.000 1.310 79 F HN -0.162 nan 8.300 nan 0.000 0.467 80 Q N 1.738 121.849 119.800 0.518 0.000 2.377 80 Q HA 0.471 4.812 4.340 0.001 0.000 0.279 80 Q C -2.892 173.313 176.000 0.341 0.000 1.049 80 Q CA -2.003 54.067 55.803 0.445 0.000 0.825 80 Q CB 2.837 31.710 28.738 0.226 0.000 1.401 80 Q HN 0.185 nan 8.270 nan 0.000 0.404 81 P HA 0.239 nan 4.420 nan 0.000 0.281 81 P C 0.035 177.297 177.300 -0.062 0.000 1.249 81 P CA 0.120 63.082 63.100 -0.230 0.000 0.810 81 P CB 0.969 32.387 31.700 -0.471 0.000 1.008 82 G N 0.694 109.458 108.800 -0.060 0.000 2.198 82 G HA2 -0.136 3.825 3.960 0.001 0.000 0.257 82 G HA3 -0.136 3.825 3.960 0.001 0.000 0.257 82 G C 0.038 174.942 174.900 0.007 0.000 1.042 82 G CA 0.320 45.403 45.100 -0.028 0.000 0.791 82 G HN 0.920 nan 8.290 nan 0.000 0.502 83 S N -2.313 113.408 115.700 0.035 0.000 2.661 83 S HA 0.813 5.284 4.470 0.001 0.000 0.285 83 S C -0.596 174.037 174.600 0.055 0.000 1.138 83 S CA -0.647 57.587 58.200 0.057 0.000 0.855 83 S CB 2.922 66.184 63.200 0.103 0.000 1.136 83 S HN 1.004 nan 8.310 nan 0.000 0.484 84 V N 2.081 122.026 119.914 0.052 0.000 2.370 84 V HA 0.624 4.744 4.120 0.001 0.000 0.283 84 V C 0.117 176.272 176.094 0.101 0.000 1.023 84 V CA -0.412 61.912 62.300 0.040 0.000 0.857 84 V CB 0.972 32.797 31.823 0.004 0.000 0.985 84 V HN 0.934 nan 8.190 nan 0.000 0.443 85 V N 2.364 122.372 119.914 0.156 0.000 2.994 85 V HA 0.831 4.952 4.120 0.001 0.000 0.318 85 V C -0.541 175.682 176.094 0.215 0.000 1.085 85 V CA -0.667 61.782 62.300 0.249 0.000 0.998 85 V CB 2.009 34.096 31.823 0.440 0.000 1.063 85 V HN 0.939 nan 8.190 nan 0.000 0.447 86 E N 1.468 121.794 120.200 0.209 0.000 2.287 86 E HA 0.591 4.941 4.350 0.001 0.000 0.274 86 E C -1.593 175.093 176.600 0.144 0.000 0.896 86 E CA -0.763 55.726 56.400 0.148 0.000 0.788 86 E CB 2.349 32.092 29.700 0.072 0.000 1.244 86 E HN 1.226 nan 8.360 nan 0.000 0.408 87 V N 1.285 121.270 119.914 0.118 0.000 2.555 87 V HA 0.717 4.837 4.120 0.001 0.000 0.302 87 V C -0.528 175.535 176.094 -0.052 0.000 1.038 87 V CA -0.687 61.633 62.300 0.032 0.000 0.887 87 V CB 1.192 32.991 31.823 -0.040 0.000 0.991 87 V HN 0.770 nan 8.190 nan 0.000 0.434 88 C N 5.502 124.753 119.300 -0.082 0.000 2.376 88 C HA 0.750 5.210 4.460 0.001 0.000 0.335 88 C C 0.023 174.932 174.990 -0.135 0.000 1.229 88 C CA -0.452 58.512 59.018 -0.089 0.000 1.867 88 C CB 0.368 28.071 27.740 -0.062 0.000 2.319 88 C HN 0.874 nan 8.230 nan 0.000 0.515 89 I N 2.628 123.132 120.570 -0.109 0.000 2.468 89 I HA 0.247 4.418 4.170 0.001 0.000 0.284 89 I C -0.216 175.886 176.117 -0.025 0.000 1.038 89 I CA 0.283 61.516 61.300 -0.112 0.000 1.083 89 I CB 1.450 39.367 38.000 -0.137 0.000 1.223 89 I HN 0.583 nan 8.210 nan 0.000 0.443 90 S N 5.909 121.600 115.700 -0.014 0.000 2.457 90 S HA 0.462 4.933 4.470 0.001 0.000 0.289 90 S C -0.619 174.067 174.600 0.143 0.000 1.163 90 S CA -0.404 57.827 58.200 0.051 0.000 1.078 90 S CB 1.074 64.279 63.200 0.008 0.000 0.987 90 S HN 0.374 nan 8.310 nan 0.000 0.482 91 F N 4.467 124.410 119.950 -0.012 0.000 2.410 91 F HA 0.638 5.166 4.527 0.001 0.000 0.349 91 F C -0.205 175.598 175.800 0.004 0.000 1.117 91 F CA -1.370 56.632 58.000 0.004 0.000 1.104 91 F CB 0.613 39.626 39.000 0.021 0.000 1.122 91 F HN 0.540 nan 8.300 nan 0.000 0.483 92 N N 4.219 122.915 118.700 -0.007 0.000 2.242 92 N HA 0.166 4.907 4.740 0.001 0.000 0.292 92 N C 0.456 175.859 175.510 -0.178 0.000 1.125 92 N CA -0.533 52.393 53.050 -0.207 0.000 0.783 92 N CB 1.575 40.029 38.487 -0.056 0.000 1.558 92 N HN 0.615 nan 8.380 nan 0.000 0.472 93 Q N 0.994 120.662 119.800 -0.221 0.000 2.291 93 Q HA -0.093 4.248 4.340 0.001 0.000 0.206 93 Q C 0.654 176.658 176.000 0.006 0.000 0.976 93 Q CA 1.901 57.649 55.803 -0.092 0.000 0.875 93 Q CB -0.508 28.169 28.738 -0.101 0.000 0.927 93 Q HN 0.639 nan 8.270 nan 0.000 0.450 94 T N -0.636 113.915 114.554 -0.005 0.000 3.023 94 T HA 0.111 4.462 4.350 0.001 0.000 0.249 94 T C -0.079 174.633 174.700 0.020 0.000 1.050 94 T CA 0.082 62.186 62.100 0.006 0.000 1.088 94 T CB 0.358 69.219 68.868 -0.011 0.000 0.946 94 T HN 0.300 nan 8.240 nan 0.000 0.480 95 D N -0.303 120.122 120.400 0.041 0.000 2.626 95 D HA 0.464 5.104 4.640 0.001 0.000 0.278 95 D C -1.572 174.799 176.300 0.118 0.000 1.211 95 D CA -0.471 53.563 54.000 0.057 0.000 0.903 95 D CB 2.327 43.142 40.800 0.024 0.000 1.408 95 D HN 0.111 nan 8.370 nan 0.000 0.454 96 L N 0.683 121.978 121.223 0.119 0.000 2.409 96 L HA 0.348 4.689 4.340 0.001 0.000 0.272 96 L C -0.338 176.528 176.870 -0.007 0.000 0.980 96 L CA -0.365 54.545 54.840 0.116 0.000 0.826 96 L CB 2.238 44.395 42.059 0.165 0.000 1.268 96 L HN 0.163 nan 8.230 nan 0.000 0.407 97 T N 4.049 118.566 114.554 -0.062 0.000 2.743 97 T HA 0.577 4.928 4.350 0.001 0.000 0.292 97 T C -0.245 174.281 174.700 -0.289 0.000 0.972 97 T CA -0.178 61.820 62.100 -0.169 0.000 0.967 97 T CB 0.584 69.388 68.868 -0.106 0.000 0.926 97 T HN 0.132 nan 8.240 nan 0.000 0.459 98 I N 3.713 123.947 120.570 -0.559 0.000 2.337 98 I HA 0.309 4.480 4.170 0.001 0.000 0.285 98 I C 0.313 176.133 176.117 -0.494 0.000 1.041 98 I CA -0.414 60.502 61.300 -0.641 0.000 1.199 98 I CB 1.005 38.368 38.000 -1.061 0.000 1.370 98 I HN 0.370 nan 8.210 nan 0.000 0.470 99 K N 7.184 127.421 120.400 -0.272 0.000 2.253 99 K HA 0.597 4.918 4.320 0.001 0.000 0.277 99 K C -0.907 175.646 176.600 -0.077 0.000 1.053 99 K CA -0.380 55.812 56.287 -0.159 0.000 0.892 99 K CB 0.608 33.045 32.500 -0.105 0.000 1.102 99 K HN 0.531 nan 8.250 nan 0.000 0.469 100 L N 5.376 126.591 121.223 -0.013 0.000 2.376 100 L HA 0.571 4.912 4.340 0.001 0.000 0.267 100 L C -1.799 175.093 176.870 0.038 0.000 1.035 100 L CA -2.492 52.389 54.840 0.068 0.000 0.800 100 L CB 0.968 43.120 42.059 0.155 0.000 1.290 100 L HN 0.632 nan 8.230 nan 0.000 0.462 101 P HA 0.032 nan 4.420 nan 0.000 0.274 101 P C -0.756 176.541 177.300 -0.005 0.000 1.260 101 P CA 0.021 63.121 63.100 -0.000 0.000 0.793 101 P CB 0.459 32.156 31.700 -0.005 0.000 1.048 102 D N -1.291 119.111 120.400 0.003 0.000 3.076 102 D HA -0.165 4.475 4.640 0.001 0.000 0.218 102 D C 1.049 177.375 176.300 0.042 0.000 1.156 102 D CA 1.956 55.961 54.000 0.009 0.000 0.921 102 D CB -1.881 38.906 40.800 -0.021 0.000 1.113 102 D HN 0.834 nan 8.370 nan 0.000 0.418 103 G N -0.603 108.229 108.800 0.053 0.000 2.148 103 G HA2 -0.369 3.592 3.960 0.001 0.000 0.254 103 G HA3 -0.369 3.592 3.960 0.001 0.000 0.254 103 G C -0.018 174.962 174.900 0.134 0.000 0.981 103 G CA 0.452 45.594 45.100 0.069 0.000 0.670 103 G HN 0.536 nan 8.290 nan 0.000 0.528 104 Y N 1.933 122.235 120.300 0.003 0.000 2.320 104 Y HA 0.579 5.130 4.550 0.001 0.000 0.324 104 Y C 0.177 176.126 175.900 0.082 0.000 1.190 104 Y CA -1.025 57.099 58.100 0.040 0.000 1.215 104 Y CB 1.041 39.513 38.460 0.019 0.000 1.221 104 Y HN 0.566 nan 8.280 nan 0.000 0.486 105 E N 5.696 125.610 120.200 -0.476 0.000 2.388 105 E HA 0.437 4.788 4.350 0.001 0.000 0.289 105 E C -1.968 174.419 176.600 -0.355 0.000 0.944 105 E CA -0.784 55.392 56.400 -0.374 0.000 0.792 105 E CB 1.231 30.823 29.700 -0.180 0.000 1.239 105 E HN 0.414 nan 8.360 nan 0.000 0.412 106 F N 0.129 119.842 119.950 -0.395 0.000 2.740 106 F HA 0.775 5.302 4.527 0.001 0.000 0.357 106 F C -0.927 174.844 175.800 -0.049 0.000 1.141 106 F CA -1.331 56.547 58.000 -0.203 0.000 1.044 106 F CB 1.334 40.245 39.000 -0.147 0.000 1.430 106 F HN 0.288 nan 8.300 nan 0.000 0.518 107 K N 0.503 121.001 120.400 0.164 0.000 2.371 107 K HA 0.554 4.875 4.320 0.001 0.000 0.251 107 K C -2.195 174.587 176.600 0.303 0.000 0.934 107 K CA -0.593 55.745 56.287 0.084 0.000 0.798 107 K CB 2.774 35.309 32.500 0.058 0.000 1.204 107 K HN 0.633 nan 8.250 nan 0.000 0.427 108 F N 4.395 124.394 119.950 0.082 0.000 2.529 108 F HA 0.412 4.940 4.527 0.001 0.000 0.320 108 F C -2.422 173.439 175.800 0.102 0.000 1.118 108 F CA -2.313 55.781 58.000 0.157 0.000 0.915 108 F CB 1.551 40.676 39.000 0.209 0.000 1.161 108 F HN 0.327 nan 8.300 nan 0.000 0.445 109 P HA 0.015 nan 4.420 nan 0.000 0.271 109 P C -0.832 176.348 177.300 -0.199 0.000 1.216 109 P CA -0.093 62.819 63.100 -0.313 0.000 0.776 109 P CB 0.715 32.208 31.700 -0.344 0.000 0.881 110 N N 3.045 121.743 118.700 -0.003 0.000 3.124 110 N HA 0.039 4.779 4.740 0.001 0.000 0.284 110 N C 1.055 176.603 175.510 0.062 0.000 1.209 110 N CA -0.108 53.007 53.050 0.108 0.000 1.149 110 N CB -0.526 38.065 38.487 0.173 0.000 1.434 110 N HN 0.204 nan 8.380 nan 0.000 0.529 111 R N 0.420 120.938 120.500 0.030 0.000 2.261 111 R HA -0.100 4.240 4.340 0.001 0.000 0.236 111 R C 0.734 177.067 176.300 0.054 0.000 1.141 111 R CA 1.036 57.151 56.100 0.025 0.000 1.001 111 R CB 0.093 30.413 30.300 0.033 0.000 0.866 111 R HN 0.327 nan 8.270 nan 0.000 0.468 112 L N -0.140 121.132 121.223 0.082 0.000 2.607 112 L HA 0.132 4.472 4.340 0.001 0.000 0.228 112 L C -0.187 176.727 176.870 0.074 0.000 1.123 112 L CA 0.494 55.377 54.840 0.071 0.000 0.890 112 L CB -0.367 41.736 42.059 0.074 0.000 1.103 112 L HN 0.187 nan 8.230 nan 0.000 0.468 113 N N -0.647 118.104 118.700 0.085 0.000 2.735 113 N HA -0.213 4.527 4.740 0.001 0.000 0.248 113 N C -0.419 175.160 175.510 0.114 0.000 1.083 113 N CA -0.156 52.943 53.050 0.081 0.000 0.703 113 N CB -1.206 37.308 38.487 0.045 0.000 1.005 113 N HN 0.042 nan 8.380 nan 0.000 0.550 114 L N 0.917 122.251 121.223 0.185 0.000 2.410 114 L HA 0.066 4.406 4.340 0.001 0.000 0.273 114 L C 1.392 178.499 176.870 0.395 0.000 1.144 114 L CA 0.948 55.940 54.840 0.254 0.000 0.863 114 L CB 0.912 43.112 42.059 0.234 0.000 1.140 114 L HN 0.098 nan 8.230 nan 0.000 0.463 115 E N 2.026 122.385 120.200 0.265 0.000 2.474 115 E HA 0.453 4.803 4.350 0.001 0.000 0.195 115 E C -0.473 176.307 176.600 0.301 0.000 1.039 115 E CA 0.215 56.702 56.400 0.145 0.000 0.881 115 E CB 0.570 30.295 29.700 0.042 0.000 0.970 115 E HN 0.623 nan 8.360 nan 0.000 0.486 116 A N 0.477 123.596 122.820 0.498 0.000 2.547 116 A HA 0.463 4.784 4.320 0.001 0.000 0.298 116 A C -1.325 176.357 177.584 0.163 0.000 1.062 116 A CA -0.677 51.617 52.037 0.429 0.000 0.748 116 A CB 0.776 19.893 19.000 0.195 0.000 1.288 116 A HN 0.102 nan 8.150 nan 0.000 0.396 117 I N 2.302 122.850 120.570 -0.037 0.000 2.307 117 I HA 0.216 4.386 4.170 0.001 0.000 0.289 117 I C 0.299 176.398 176.117 -0.030 0.000 1.021 117 I CA -0.371 60.833 61.300 -0.160 0.000 1.224 117 I CB 1.394 39.168 38.000 -0.378 0.000 1.376 117 I HN 0.795 nan 8.210 nan 0.000 0.470 118 N N 4.666 123.382 118.700 0.026 0.000 2.236 118 N HA 0.077 4.818 4.740 0.001 0.000 0.196 118 N C -0.767 174.820 175.510 0.127 0.000 1.114 118 N CA -0.115 52.965 53.050 0.051 0.000 0.859 118 N CB 0.467 38.986 38.487 0.054 0.000 0.982 118 N HN 0.513 nan 8.380 nan 0.000 0.493 119 Y N 0.764 121.050 120.300 -0.023 0.000 2.433 119 Y HA 0.580 5.131 4.550 0.001 0.000 0.337 119 Y C -1.935 173.977 175.900 0.021 0.000 1.026 119 Y CA -1.495 56.606 58.100 0.002 0.000 1.037 119 Y CB 1.229 39.690 38.460 0.001 0.000 1.245 119 Y HN -0.147 nan 8.280 nan 0.000 0.443 120 L N 5.672 126.590 121.223 -0.508 0.000 2.431 120 L HA 0.886 5.226 4.340 0.001 0.000 0.266 120 L C -1.525 175.028 176.870 -0.528 0.000 0.978 120 L CA -0.198 54.436 54.840 -0.344 0.000 0.822 120 L CB 2.256 44.266 42.059 -0.082 0.000 1.310 120 L HN 0.676 nan 8.230 nan 0.000 0.409 121 S N 2.939 118.465 115.700 -0.290 0.000 2.537 121 S HA 1.008 5.479 4.470 0.001 0.000 0.270 121 S C -0.885 173.741 174.600 0.044 0.000 1.142 121 S CA -0.255 57.856 58.200 -0.148 0.000 0.870 121 S CB 1.437 64.566 63.200 -0.118 0.000 1.112 121 S HN 1.198 nan 8.310 nan 0.000 0.466 122 A N 0.689 123.570 122.820 0.101 0.000 2.386 122 A HA 1.087 5.408 4.320 0.001 0.000 0.308 122 A C 0.295 177.998 177.584 0.199 0.000 1.128 122 A CA -0.491 51.667 52.037 0.201 0.000 0.789 122 A CB 1.354 20.528 19.000 0.291 0.000 1.325 122 A HN 2.067 nan 8.150 nan 0.000 0.437 123 G N -1.903 107.043 108.800 0.244 0.000 2.488 123 G HA2 0.757 4.718 3.960 0.001 0.000 0.301 123 G HA3 0.757 4.718 3.960 0.001 0.000 0.301 123 G C 0.154 175.199 174.900 0.243 0.000 1.339 123 G CA 0.563 45.789 45.100 0.210 0.000 0.803 123 G HN 2.564 nan 8.290 nan 0.000 0.482 124 G N -0.512 108.407 108.800 0.199 0.000 2.632 124 G HA2 -0.070 3.891 3.960 0.001 0.000 0.224 124 G HA3 -0.070 3.891 3.960 0.001 0.000 0.224 124 G C -0.319 174.713 174.900 0.220 0.000 1.341 124 G CA 0.269 45.493 45.100 0.207 0.000 0.880 124 G HN 1.038 nan 8.290 nan 0.000 0.566 125 D N 0.605 121.147 120.400 0.236 0.000 2.994 125 D HA 0.398 5.039 4.640 0.001 0.000 0.240 125 D C -0.332 176.106 176.300 0.229 0.000 1.195 125 D CA 0.450 54.557 54.000 0.178 0.000 0.957 125 D CB 0.025 40.896 40.800 0.118 0.000 1.105 125 D HN 0.221 nan 8.370 nan 0.000 0.477 126 F N 1.211 121.166 119.950 0.009 0.000 2.546 126 F HA 0.381 4.908 4.527 0.001 0.000 0.320 126 F C -0.405 175.348 175.800 -0.077 0.000 1.076 126 F CA -1.380 56.548 58.000 -0.121 0.000 0.928 126 F CB 1.993 40.928 39.000 -0.108 0.000 1.189 126 F HN -0.304 nan 8.300 nan 0.000 0.465 127 K N 6.908 126.971 120.400 -0.561 0.000 2.604 127 K HA 0.370 4.691 4.320 0.001 0.000 0.247 127 K C -1.243 174.962 176.600 -0.658 0.000 0.956 127 K CA -0.601 55.431 56.287 -0.425 0.000 0.896 127 K CB 0.732 33.078 32.500 -0.256 0.000 1.131 127 K HN 0.499 nan 8.250 nan 0.000 0.440 128 I N 4.898 125.164 120.570 -0.506 0.000 2.662 128 I HA -0.051 4.119 4.170 0.001 0.000 0.285 128 I C 1.165 177.121 176.117 -0.269 0.000 1.161 128 I CA 0.528 61.584 61.300 -0.407 0.000 1.415 128 I CB 0.701 38.595 38.000 -0.176 0.000 1.385 128 I HN 0.643 nan 8.210 nan 0.000 0.552 129 K N 4.114 124.361 120.400 -0.256 0.000 2.350 129 K HA 0.147 4.467 4.320 0.001 0.000 0.196 129 K C 0.148 176.678 176.600 -0.117 0.000 1.084 129 K CA 0.506 56.694 56.287 -0.165 0.000 0.967 129 K CB 0.584 32.990 32.500 -0.156 0.000 0.950 129 K HN 0.704 nan 8.250 nan 0.000 0.512 130 C N 0.392 119.622 119.300 -0.118 0.000 3.090 130 C HA 0.600 5.061 4.460 0.001 0.000 0.347 130 C C -1.718 173.203 174.990 -0.116 0.000 1.147 130 C CA -0.598 58.361 59.018 -0.098 0.000 1.305 130 C CB 1.003 28.693 27.740 -0.083 0.000 1.692 130 C HN 0.011 nan 8.230 nan 0.000 0.506 131 V N 4.043 123.865 119.914 -0.153 0.000 2.686 131 V HA 0.914 5.034 4.120 0.001 0.000 0.306 131 V C 0.196 176.040 176.094 -0.416 0.000 1.065 131 V CA 0.006 62.143 62.300 -0.272 0.000 0.894 131 V CB 1.448 33.112 31.823 -0.266 0.000 1.004 131 V HN 1.381 nan 8.190 nan 0.000 0.424 132 A N 3.937 126.444 122.820 -0.522 0.000 2.414 132 A HA 0.956 5.276 4.320 0.001 0.000 0.306 132 A C -1.433 175.770 177.584 -0.636 0.000 1.054 132 A CA -0.398 51.355 52.037 -0.474 0.000 0.724 132 A CB 1.274 20.155 19.000 -0.198 0.000 1.267 132 A HN 0.648 nan 8.150 nan 0.000 0.418 133 F N 1.498 121.450 119.950 0.003 0.000 2.366 133 F HA 0.452 4.980 4.527 0.001 0.000 0.366 133 F C 0.488 176.294 175.800 0.010 0.000 1.096 133 F CA -0.152 57.853 58.000 0.008 0.000 1.060 133 F CB 1.392 40.398 39.000 0.010 0.000 1.282 133 F HN 0.654 nan 8.300 nan 0.000 0.450 134 E N 0.000 120.270 120.200 0.117 0.000 2.725 134 E HA 0.000 4.351 4.350 0.001 0.000 0.291 134 E CA 0.000 56.445 56.400 0.075 0.000 0.976 134 E CB 0.000 29.716 29.700 0.027 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440