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 1cwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 1.223 121.158 119.914 0.034 0.000 2.808 2 V HA 0.589 4.711 4.120 0.004 0.000 0.308 2 V C -1.308 174.815 176.094 0.048 0.000 1.099 2 V CA -0.500 61.823 62.300 0.039 0.000 0.920 2 V CB 2.416 34.257 31.823 0.031 0.000 1.014 2 V HN 0.997 nan 8.190 nan 0.000 0.425 3 N N 7.589 126.326 118.700 0.062 0.000 2.492 3 N HA 0.289 5.032 4.740 0.004 0.000 0.262 3 N C -2.531 173.009 175.510 0.051 0.000 1.202 3 N CA -0.815 52.277 53.050 0.070 0.000 0.926 3 N CB 0.776 39.324 38.487 0.101 0.000 1.078 3 N HN 0.569 nan 8.380 nan 0.000 0.454 4 P HA 0.034 nan 4.420 nan 0.000 0.269 4 P C -0.855 176.476 177.300 0.051 0.000 1.215 4 P CA 0.017 63.149 63.100 0.053 0.000 0.780 4 P CB 0.747 32.484 31.700 0.063 0.000 0.898 5 T N 1.356 115.950 114.554 0.066 0.000 2.824 5 T HA 0.455 4.808 4.350 0.004 0.000 0.282 5 T C -0.179 174.601 174.700 0.133 0.000 0.993 5 T CA -0.416 61.730 62.100 0.076 0.000 0.967 5 T CB 1.213 70.114 68.868 0.054 0.000 0.960 5 T HN 0.103 nan 8.240 nan 0.000 0.441 6 V N 3.620 123.644 119.914 0.183 0.000 3.001 6 V HA 0.839 4.962 4.120 0.004 0.000 0.314 6 V C -1.116 175.146 176.094 0.280 0.000 1.099 6 V CA -0.982 61.454 62.300 0.227 0.000 0.989 6 V CB 1.944 33.917 31.823 0.249 0.000 1.040 6 V HN 0.892 nan 8.190 nan 0.000 0.434 7 F N 1.045 121.097 119.950 0.171 0.000 2.613 7 F HA 0.913 5.443 4.527 0.004 0.000 0.314 7 F C -1.871 174.166 175.800 0.396 0.000 1.075 7 F CA -1.231 56.838 58.000 0.115 0.000 0.945 7 F CB 1.661 40.699 39.000 0.063 0.000 1.310 7 F HN 0.220 nan 8.300 nan 0.000 0.467 8 F N 0.899 121.015 119.950 0.277 0.000 2.556 8 F HA 0.419 4.948 4.527 0.004 0.000 0.314 8 F C -0.884 175.109 175.800 0.323 0.000 1.106 8 F CA -1.561 56.566 58.000 0.213 0.000 0.911 8 F CB 1.906 41.107 39.000 0.335 0.000 1.190 8 F HN 0.439 nan 8.300 nan 0.000 0.448 9 D N 3.563 124.244 120.400 0.467 0.000 2.280 9 D HA 0.385 5.028 4.640 0.004 0.000 0.236 9 D C -0.023 176.423 176.300 0.243 0.000 1.082 9 D CA -0.097 54.098 54.000 0.325 0.000 0.834 9 D CB 1.776 42.745 40.800 0.282 0.000 1.100 9 D HN 0.070 nan 8.370 nan 0.000 0.486 10 I N 1.351 122.043 120.570 0.205 0.000 2.488 10 I HA 0.588 4.760 4.170 0.004 0.000 0.299 10 I C 0.532 176.711 176.117 0.102 0.000 0.984 10 I CA -0.948 60.454 61.300 0.170 0.000 1.250 10 I CB 1.045 39.130 38.000 0.142 0.000 1.389 10 I HN 0.282 nan 8.210 nan 0.000 0.488 11 A N 5.380 128.245 122.820 0.075 0.000 2.454 11 A HA 0.807 5.129 4.320 0.004 0.000 0.302 11 A C -1.189 176.382 177.584 -0.021 0.000 1.079 11 A CA -0.522 51.531 52.037 0.028 0.000 0.731 11 A CB 1.863 20.879 19.000 0.027 0.000 1.299 11 A HN 0.380 nan 8.150 nan 0.000 0.413 12 V N 2.174 122.040 119.914 -0.079 0.000 2.376 12 V HA 0.352 4.475 4.120 0.004 0.000 0.287 12 V C -0.656 175.343 176.094 -0.158 0.000 1.015 12 V CA -0.290 61.886 62.300 -0.207 0.000 0.834 12 V CB 1.065 32.679 31.823 -0.347 0.000 1.001 12 V HN 1.000 nan 8.190 nan 0.000 0.428 13 D N 4.629 124.948 120.400 -0.136 0.000 2.702 13 D HA -0.208 4.435 4.640 0.004 0.000 0.233 13 D C 1.413 177.683 176.300 -0.050 0.000 1.164 13 D CA 1.949 55.899 54.000 -0.084 0.000 0.638 13 D CB -0.967 39.780 40.800 -0.090 0.000 1.041 13 D HN 1.348 nan 8.370 nan 0.000 0.422 14 G N -1.024 107.754 108.800 -0.037 0.000 2.267 14 G HA2 -0.346 3.616 3.960 0.004 0.000 0.257 14 G HA3 -0.346 3.616 3.960 0.004 0.000 0.257 14 G C 0.104 174.997 174.900 -0.011 0.000 0.998 14 G CA 0.372 45.462 45.100 -0.017 0.000 0.620 14 G HN 0.427 nan 8.290 nan 0.000 0.529 15 E N 1.870 122.058 120.200 -0.021 0.000 2.290 15 E HA 0.342 4.695 4.350 0.004 0.000 0.277 15 E C -2.342 174.259 176.600 0.002 0.000 1.035 15 E CA -1.671 54.724 56.400 -0.008 0.000 0.873 15 E CB 1.021 30.714 29.700 -0.012 0.000 1.029 15 E HN 0.205 nan 8.360 nan 0.000 0.419 16 P HA -0.019 nan 4.420 nan 0.000 0.268 16 P C 0.196 177.516 177.300 0.033 0.000 1.204 16 P CA -0.055 63.064 63.100 0.030 0.000 0.768 16 P CB 0.665 32.385 31.700 0.033 0.000 0.842 17 L N 2.974 124.224 121.223 0.044 0.000 2.453 17 L HA 0.605 4.948 4.340 0.004 0.000 0.190 17 L C 0.810 177.709 176.870 0.048 0.000 1.093 17 L CA 1.644 56.514 54.840 0.050 0.000 0.834 17 L CB -0.441 41.653 42.059 0.058 0.000 1.090 17 L HN 0.612 nan 8.230 nan 0.000 0.489 18 G N -0.775 108.060 108.800 0.059 0.000 2.315 18 G HA2 0.320 4.282 3.960 0.004 0.000 0.294 18 G HA3 0.320 4.282 3.960 0.004 0.000 0.294 18 G C -1.735 173.209 174.900 0.074 0.000 1.300 18 G CA -0.618 44.511 45.100 0.048 0.000 0.843 18 G HN 0.233 nan 8.290 nan 0.000 0.527 19 R N -0.684 119.845 120.500 0.048 0.000 2.460 19 R HA 0.747 5.090 4.340 0.004 0.000 0.303 19 R C -1.011 175.290 176.300 0.002 0.000 0.968 19 R CA -0.415 55.728 56.100 0.071 0.000 0.889 19 R CB 1.836 32.144 30.300 0.012 0.000 1.123 19 R HN 0.530 nan 8.270 nan 0.000 0.455 20 V N 3.827 123.729 119.914 -0.020 0.000 2.540 20 V HA 0.511 4.634 4.120 0.004 0.000 0.302 20 V C -0.641 175.149 176.094 -0.506 0.000 1.035 20 V CA -0.686 61.441 62.300 -0.290 0.000 0.873 20 V CB 1.711 33.314 31.823 -0.367 0.000 0.992 20 V HN 1.011 nan 8.190 nan 0.000 0.428 21 S N 3.665 119.017 115.700 -0.580 0.000 2.607 21 S HA 0.907 5.380 4.470 0.004 0.000 0.303 21 S C -1.179 172.963 174.600 -0.762 0.000 1.086 21 S CA -0.611 57.286 58.200 -0.505 0.000 0.995 21 S CB 1.849 64.949 63.200 -0.167 0.000 1.084 21 S HN 0.335 nan 8.310 nan 0.000 0.507 22 F N 0.173 120.042 119.950 -0.135 0.000 2.556 22 F HA 0.507 5.037 4.527 0.004 0.000 0.314 22 F C 0.144 175.818 175.800 -0.211 0.000 1.106 22 F CA -0.755 57.105 58.000 -0.233 0.000 0.911 22 F CB 1.945 40.740 39.000 -0.341 0.000 1.190 22 F HN 0.771 nan 8.300 nan 0.000 0.448 23 E N 3.809 123.953 120.200 -0.094 0.000 2.227 23 E HA 0.536 4.888 4.350 0.004 0.000 0.282 23 E C -1.503 174.853 176.600 -0.407 0.000 1.015 23 E CA -0.467 55.830 56.400 -0.172 0.000 0.823 23 E CB 0.976 30.584 29.700 -0.153 0.000 1.081 23 E HN 0.637 nan 8.360 nan 0.000 0.396 24 L N 4.681 125.735 121.223 -0.282 0.000 2.296 24 L HA 0.331 4.674 4.340 0.004 0.000 0.286 24 L C -0.471 176.282 176.870 -0.195 0.000 1.023 24 L CA -0.945 53.711 54.840 -0.307 0.000 0.812 24 L CB 0.837 42.881 42.059 -0.025 0.000 1.223 24 L HN 0.625 nan 8.230 nan 0.000 0.421 25 F N 2.258 122.227 119.950 0.031 0.000 2.666 25 F HA 0.172 4.701 4.527 0.005 0.000 0.362 25 F C 1.498 177.327 175.800 0.049 0.000 1.190 25 F CA -0.452 57.564 58.000 0.026 0.000 1.328 25 F CB -0.554 38.448 39.000 0.002 0.000 1.682 25 F HN 0.600 nan 8.300 nan 0.000 0.623 26 A N 0.675 123.609 122.820 0.190 0.000 2.019 26 A HA -0.197 4.126 4.320 0.004 0.000 0.219 26 A C 2.240 179.891 177.584 0.111 0.000 1.164 26 A CA 1.719 53.834 52.037 0.130 0.000 0.644 26 A CB -0.478 18.578 19.000 0.094 0.000 0.805 26 A HN 0.567 nan 8.150 nan 0.000 0.449 27 D N -0.549 119.922 120.400 0.119 0.000 2.269 27 D HA -0.123 4.520 4.640 0.004 0.000 0.208 27 D C 1.539 177.878 176.300 0.064 0.000 0.963 27 D CA 1.235 55.282 54.000 0.078 0.000 0.864 27 D CB -0.162 40.679 40.800 0.068 0.000 0.936 27 D HN 0.496 nan 8.370 nan 0.000 0.505 28 K N -0.187 120.267 120.400 0.089 0.000 2.387 28 K HA 0.120 4.443 4.320 0.004 0.000 0.197 28 K C 0.468 177.112 176.600 0.073 0.000 1.127 28 K CA 0.406 56.728 56.287 0.058 0.000 0.950 28 K CB 1.771 34.284 32.500 0.022 0.000 1.017 28 K HN 0.073 nan 8.250 nan 0.000 0.519 29 V N 0.032 120.017 119.914 0.120 0.000 2.384 29 V HA 0.237 4.359 4.120 0.004 0.000 0.257 29 V C -2.298 173.856 176.094 0.101 0.000 0.969 29 V CA -1.556 60.807 62.300 0.105 0.000 0.910 29 V CB 0.792 32.702 31.823 0.145 0.000 1.150 29 V HN -0.088 nan 8.190 nan 0.000 0.481 30 P HA -0.212 nan 4.420 nan 0.000 0.216 30 P C 1.464 178.797 177.300 0.056 0.000 1.153 30 P CA 1.661 64.798 63.100 0.061 0.000 0.858 30 P CB 0.606 32.330 31.700 0.039 0.000 0.789 31 K N -0.739 119.680 120.400 0.032 0.000 2.103 31 K HA -0.047 4.276 4.320 0.004 0.000 0.204 31 K C 1.987 178.613 176.600 0.043 0.000 1.052 31 K CA 1.549 57.835 56.287 -0.001 0.000 0.945 31 K CB -0.308 32.107 32.500 -0.141 0.000 0.722 31 K HN 0.022 nan 8.250 nan 0.000 0.443 32 T N 0.518 115.132 114.554 0.100 0.000 2.812 32 T HA -0.027 4.325 4.350 0.004 0.000 0.264 32 T C 1.860 176.516 174.700 -0.073 0.000 1.042 32 T CA 1.044 63.198 62.100 0.089 0.000 1.140 32 T CB -0.207 68.701 68.868 0.065 0.000 0.870 32 T HN 0.340 nan 8.240 nan 0.000 0.445 33 A N 1.746 124.588 122.820 0.036 0.000 1.877 33 A HA -0.151 4.172 4.320 0.004 0.000 0.216 33 A C 2.236 179.878 177.584 0.095 0.000 1.186 33 A CA 2.023 54.124 52.037 0.107 0.000 0.620 33 A CB -0.667 18.412 19.000 0.132 0.000 0.822 33 A HN 0.445 nan 8.150 nan 0.000 0.443 34 E N 0.584 120.821 120.200 0.061 0.000 2.085 34 E HA -0.227 4.125 4.350 0.004 0.000 0.194 34 E C 1.824 178.394 176.600 -0.050 0.000 0.994 34 E CA 1.797 58.211 56.400 0.023 0.000 0.801 34 E CB -0.492 29.236 29.700 0.046 0.000 0.743 34 E HN 0.631 nan 8.360 nan 0.000 0.453 35 N N -0.924 117.727 118.700 -0.082 0.000 2.061 35 N HA -0.199 4.544 4.740 0.004 0.000 0.193 35 N C 1.650 177.140 175.510 -0.034 0.000 1.030 35 N CA 1.673 54.611 53.050 -0.188 0.000 0.856 35 N CB -0.523 37.860 38.487 -0.174 0.000 1.023 35 N HN 0.271 nan 8.380 nan 0.000 0.424 36 F N 1.078 120.985 119.950 -0.072 0.000 2.186 36 F HA 0.076 4.606 4.527 0.005 0.000 0.299 36 F C 2.555 178.395 175.800 0.066 0.000 1.090 36 F CA 0.980 59.024 58.000 0.072 0.000 1.307 36 F CB -0.263 38.777 39.000 0.066 0.000 1.019 36 F HN -0.004 nan 8.300 nan 0.000 0.489 37 R N 0.394 120.988 120.500 0.156 0.000 2.080 37 R HA -0.182 4.160 4.340 0.004 0.000 0.236 37 R C 2.330 178.574 176.300 -0.093 0.000 1.137 37 R CA 1.556 57.687 56.100 0.052 0.000 0.943 37 R CB -0.777 29.559 30.300 0.060 0.000 0.846 37 R HN 0.354 nan 8.270 nan 0.000 0.431 38 A N 0.890 123.619 122.820 -0.152 0.000 1.972 38 A HA -0.090 4.233 4.320 0.004 0.000 0.219 38 A C 2.203 179.570 177.584 -0.361 0.000 1.169 38 A CA 1.049 52.937 52.037 -0.247 0.000 0.635 38 A CB -0.389 18.441 19.000 -0.282 0.000 0.810 38 A HN 0.350 nan 8.150 nan 0.000 0.446 39 L N -0.554 120.417 121.223 -0.419 0.000 2.217 39 L HA -0.084 4.258 4.340 0.004 0.000 0.211 39 L C 2.580 179.082 176.870 -0.613 0.000 1.107 39 L CA 1.089 55.523 54.840 -0.676 0.000 0.783 39 L CB -0.231 41.245 42.059 -0.972 0.000 0.919 39 L HN 0.295 nan 8.230 nan 0.000 0.442 40 S N -0.792 114.714 115.700 -0.323 0.000 2.395 40 S HA -0.118 4.354 4.470 0.004 0.000 0.225 40 S C 2.047 176.535 174.600 -0.187 0.000 1.027 40 S CA 1.575 59.698 58.200 -0.128 0.000 0.965 40 S CB -0.206 62.968 63.200 -0.043 0.000 0.812 40 S HN 0.601 nan 8.310 nan 0.000 0.482 41 T N -1.044 113.394 114.554 -0.194 0.000 3.055 41 T HA 0.277 4.630 4.350 0.004 0.000 0.265 41 T C 1.602 176.171 174.700 -0.218 0.000 1.111 41 T CA 0.902 62.900 62.100 -0.171 0.000 1.118 41 T CB -0.364 68.424 68.868 -0.133 0.000 0.909 41 T HN 0.542 nan 8.240 nan 0.000 0.501 42 G N 2.472 111.084 108.800 -0.313 0.000 2.153 42 G HA2 -0.346 3.616 3.960 0.004 0.000 0.252 42 G HA3 -0.346 3.616 3.960 0.004 0.000 0.252 42 G C 0.619 175.303 174.900 -0.360 0.000 0.994 42 G CA 0.544 45.425 45.100 -0.366 0.000 0.698 42 G HN 0.799 nan 8.290 nan 0.000 0.521 43 E N -0.365 119.637 120.200 -0.330 0.000 2.409 43 E HA -0.021 4.331 4.350 0.004 0.000 0.198 43 E C 1.624 178.023 176.600 -0.334 0.000 1.024 43 E CA 0.780 57.015 56.400 -0.275 0.000 0.861 43 E CB -0.063 29.511 29.700 -0.212 0.000 0.788 43 E HN 0.325 nan 8.360 nan 0.000 0.521 44 K N 0.068 120.146 120.400 -0.537 0.000 2.374 44 K HA 0.123 4.446 4.320 0.004 0.000 0.196 44 K C 1.104 177.361 176.600 -0.572 0.000 1.023 44 K CA 0.638 56.562 56.287 -0.605 0.000 1.103 44 K CB 1.070 32.995 32.500 -0.957 0.000 0.848 44 K HN 0.371 nan 8.250 nan 0.000 0.528 45 G N 1.609 110.128 108.800 -0.470 0.000 2.176 45 G HA2 -0.232 3.730 3.960 0.004 0.000 0.232 45 G HA3 -0.232 3.730 3.960 0.004 0.000 0.232 45 G C -0.050 174.759 174.900 -0.151 0.000 0.986 45 G CA 0.157 45.123 45.100 -0.223 0.000 0.643 45 G HN 0.308 nan 8.290 nan 0.000 0.522 46 F N -1.998 117.787 119.950 -0.275 0.000 2.668 46 F HA 0.876 5.406 4.527 0.004 0.000 0.309 46 F C 0.430 175.794 175.800 -0.727 0.000 1.117 46 F CA -0.684 57.054 58.000 -0.437 0.000 0.951 46 F CB 1.080 39.878 39.000 -0.336 0.000 1.323 46 F HN 1.057 nan 8.300 nan 0.000 0.451 47 G N 0.098 108.343 108.800 -0.925 0.000 2.360 47 G HA2 0.198 4.161 3.960 0.004 0.000 0.276 47 G HA3 0.198 4.161 3.960 0.004 0.000 0.276 47 G C -1.413 173.012 174.900 -0.792 0.000 1.256 47 G CA -0.605 43.863 45.100 -1.054 0.000 0.890 47 G HN 0.582 nan 8.290 nan 0.000 0.486 48 Y N 0.691 120.769 120.300 -0.369 0.000 2.519 48 Y HA 0.300 4.853 4.550 0.004 0.000 0.287 48 Y C 1.850 177.602 175.900 -0.247 0.000 1.128 48 Y CA 0.387 58.341 58.100 -0.244 0.000 1.282 48 Y CB 0.095 38.337 38.460 -0.363 0.000 1.027 48 Y HN 0.298 nan 8.280 nan 0.000 0.551 49 K N 0.500 120.834 120.400 -0.111 0.000 2.447 49 K HA 0.202 4.525 4.320 0.004 0.000 0.281 49 K C 1.164 177.738 176.600 -0.044 0.000 1.031 49 K CA 1.057 57.287 56.287 -0.096 0.000 1.019 49 K CB -0.142 32.295 32.500 -0.103 0.000 0.918 49 K HN 0.520 nan 8.250 nan 0.000 0.476 50 G N 2.319 111.103 108.800 -0.027 0.000 2.199 50 G HA2 -0.309 3.654 3.960 0.004 0.000 0.254 50 G HA3 -0.309 3.654 3.960 0.004 0.000 0.254 50 G C 0.033 174.945 174.900 0.020 0.000 0.982 50 G CA 0.463 45.561 45.100 -0.004 0.000 0.632 50 G HN 0.816 nan 8.290 nan 0.000 0.529 51 S N -0.475 115.259 115.700 0.055 0.000 2.669 51 S HA 0.741 5.213 4.470 0.004 0.000 0.270 51 S C 0.771 175.399 174.600 0.048 0.000 1.225 51 S CA -0.031 58.243 58.200 0.124 0.000 0.991 51 S CB 1.925 65.275 63.200 0.251 0.000 0.987 51 S HN 1.750 nan 8.310 nan 0.000 0.552 52 C N -0.529 118.812 119.300 0.069 0.000 2.505 52 C HA 0.835 5.298 4.460 0.004 0.000 0.358 52 C C -0.614 174.361 174.990 -0.026 0.000 1.226 52 C CA -1.294 57.770 59.018 0.076 0.000 1.900 52 C CB -0.390 27.413 27.740 0.105 0.000 2.306 52 C HN 0.717 nan 8.230 nan 0.000 0.512 53 F N 2.208 122.212 119.950 0.090 0.000 2.375 53 F HA 0.335 4.865 4.527 0.004 0.000 0.362 53 F C 1.886 177.704 175.800 0.030 0.000 1.129 53 F CA -0.125 57.898 58.000 0.039 0.000 1.154 53 F CB 0.391 39.425 39.000 0.055 0.000 1.205 53 F HN 0.782 nan 8.300 nan 0.000 0.513 54 H N 2.058 121.180 119.070 0.088 0.000 2.563 54 H HA 0.246 4.805 4.556 0.004 0.000 0.264 54 H C 0.312 175.693 175.328 0.089 0.000 0.957 54 H CA 0.007 56.101 56.048 0.078 0.000 1.173 54 H CB 0.462 30.245 29.762 0.034 0.000 1.420 54 H HN 0.473 nan 8.280 nan 0.000 0.551 55 R N 0.814 121.143 120.500 -0.286 0.000 2.510 55 R HA 0.508 4.851 4.340 0.004 0.000 0.294 55 R C -1.889 174.378 176.300 -0.055 0.000 1.056 55 R CA -0.442 55.566 56.100 -0.154 0.000 0.918 55 R CB 1.382 31.524 30.300 -0.264 0.000 1.187 55 R HN 0.100 nan 8.270 nan 0.000 0.437 56 I N 6.078 126.667 120.570 0.031 0.000 2.499 56 I HA 0.407 4.580 4.170 0.004 0.000 0.288 56 I C -0.558 175.600 176.117 0.070 0.000 1.048 56 I CA -0.713 60.619 61.300 0.053 0.000 1.062 56 I CB 2.303 40.354 38.000 0.086 0.000 1.238 56 I HN 0.513 nan 8.210 nan 0.000 0.426 57 I N 7.970 128.589 120.570 0.082 0.000 2.420 57 I HA 0.319 4.491 4.170 0.004 0.000 0.282 57 I C -2.388 173.819 176.117 0.150 0.000 1.019 57 I CA -1.989 59.400 61.300 0.148 0.000 1.130 57 I CB 1.815 39.987 38.000 0.287 0.000 1.262 57 I HN 0.176 nan 8.210 nan 0.000 0.454 58 P HA -0.007 nan 4.420 nan 0.000 0.261 58 P C 0.942 178.317 177.300 0.125 0.000 1.173 58 P CA 0.975 64.126 63.100 0.086 0.000 0.760 58 P CB 0.525 32.254 31.700 0.049 0.000 0.783 59 G N 1.705 110.581 108.800 0.128 0.000 2.199 59 G HA2 -0.345 3.618 3.960 0.004 0.000 0.254 59 G HA3 -0.345 3.618 3.960 0.004 0.000 0.254 59 G C 0.377 175.446 174.900 0.281 0.000 0.982 59 G CA 0.287 45.484 45.100 0.162 0.000 0.632 59 G HN 0.517 nan 8.290 nan 0.000 0.529 60 F N 0.715 120.721 119.950 0.094 0.000 2.444 60 F HA 0.734 5.263 4.527 0.004 0.000 0.263 60 F C 0.547 176.413 175.800 0.109 0.000 0.912 60 F CA 1.579 59.649 58.000 0.117 0.000 1.122 60 F CB 0.191 39.262 39.000 0.119 0.000 1.246 60 F HN 0.539 nan 8.300 nan 0.000 0.752 61 M N -0.406 119.045 119.600 -0.247 0.000 2.895 61 M HA 0.472 4.955 4.480 0.004 0.000 0.271 61 M C -1.948 174.278 176.300 -0.123 0.000 1.174 61 M CA -1.275 53.876 55.300 -0.249 0.000 0.816 61 M CB 1.470 33.792 32.600 -0.463 0.000 1.647 61 M HN -0.056 nan 8.290 nan 0.000 0.506 62 C N 1.204 120.517 119.300 0.023 0.000 2.322 62 C HA 0.828 5.291 4.460 0.004 0.000 0.324 62 C C -0.552 174.595 174.990 0.262 0.000 1.284 62 C CA -0.359 58.733 59.018 0.124 0.000 1.606 62 C CB 1.076 28.849 27.740 0.056 0.000 2.251 62 C HN 0.849 nan 8.230 nan 0.000 0.502 63 Q N 1.564 121.454 119.800 0.151 0.000 2.337 63 Q HA 0.694 5.036 4.340 0.004 0.000 0.266 63 Q C -0.141 175.654 176.000 -0.340 0.000 1.023 63 Q CA -0.082 55.672 55.803 -0.083 0.000 0.829 63 Q CB 1.998 30.593 28.738 -0.238 0.000 1.306 63 Q HN 1.011 nan 8.270 nan 0.000 0.449 64 G N -0.104 108.204 108.800 -0.819 0.000 2.815 64 G HA2 0.574 4.537 3.960 0.004 0.000 0.305 64 G HA3 0.574 4.537 3.960 0.004 0.000 0.305 64 G C 0.106 174.484 174.900 -0.869 0.000 1.277 64 G CA -0.083 44.465 45.100 -0.920 0.000 0.795 64 G HN 1.092 nan 8.290 nan 0.000 0.528 65 G N -0.721 107.824 108.800 -0.425 0.000 2.176 65 G HA2 -0.201 3.762 3.960 0.004 0.000 0.232 65 G HA3 -0.201 3.762 3.960 0.004 0.000 0.232 65 G C 0.188 175.214 174.900 0.211 0.000 0.986 65 G CA 0.732 45.946 45.100 0.191 0.000 0.643 65 G HN 0.983 nan 8.290 nan 0.000 0.522 66 D N 1.103 121.510 120.400 0.010 0.000 2.508 66 D HA 0.403 5.045 4.640 0.004 0.000 0.224 66 D C 1.559 177.786 176.300 -0.121 0.000 1.171 66 D CA -0.808 53.092 54.000 -0.167 0.000 1.006 66 D CB -0.801 39.815 40.800 -0.308 0.000 1.073 66 D HN 0.369 nan 8.370 nan 0.000 0.513 67 F N 0.895 120.834 119.950 -0.019 0.000 2.780 67 F HA 0.093 4.623 4.527 0.004 0.000 0.299 67 F C 1.753 177.406 175.800 -0.244 0.000 1.146 67 F CA 0.565 58.551 58.000 -0.022 0.000 1.428 67 F CB -0.729 38.308 39.000 0.062 0.000 1.115 67 F HN 0.166 nan 8.300 nan 0.000 0.583 68 T N -2.263 111.989 114.554 -0.503 0.000 3.004 68 T HA 0.186 4.539 4.350 0.004 0.000 0.243 68 T C 1.802 176.189 174.700 -0.521 0.000 1.020 68 T CA 0.083 61.948 62.100 -0.393 0.000 1.145 68 T CB -0.147 68.508 68.868 -0.354 0.000 0.876 68 T HN 0.234 nan 8.240 nan 0.000 0.449 69 R N 0.247 120.433 120.500 -0.522 0.000 2.282 69 R HA 0.224 4.566 4.340 0.004 0.000 0.195 69 R C 0.215 176.295 176.300 -0.367 0.000 0.909 69 R CA 0.499 56.369 56.100 -0.384 0.000 1.039 69 R CB -0.331 29.823 30.300 -0.243 0.000 1.015 69 R HN 0.681 nan 8.270 nan 0.000 0.513 70 H N 0.715 119.707 119.070 -0.129 0.000 2.921 70 H HA -0.146 4.413 4.556 0.004 0.000 0.281 70 H C 0.415 175.631 175.328 -0.188 0.000 1.165 70 H CA 1.069 57.048 56.048 -0.115 0.000 1.151 70 H CB -1.567 28.176 29.762 -0.032 0.000 1.311 70 H HN 0.436 nan 8.280 nan 0.000 0.361 71 N N -1.256 117.278 118.700 -0.276 0.000 2.143 71 N HA 0.242 4.984 4.740 0.004 0.000 0.229 71 N C 1.410 176.601 175.510 -0.530 0.000 1.294 71 N CA 0.571 53.448 53.050 -0.289 0.000 0.883 71 N CB 0.925 39.347 38.487 -0.107 0.000 1.148 71 N HN 0.478 nan 8.380 nan 0.000 0.511 72 G N 0.101 108.399 108.800 -0.837 0.000 2.213 72 G HA2 -0.329 3.633 3.960 0.004 0.000 0.226 72 G HA3 -0.329 3.633 3.960 0.004 0.000 0.226 72 G C 0.904 175.685 174.900 -0.199 0.000 0.992 72 G CA 0.708 45.530 45.100 -0.464 0.000 0.632 72 G HN 0.696 nan 8.290 nan 0.000 0.511 73 T N -1.400 113.037 114.554 -0.196 0.000 3.060 73 T HA 0.572 4.925 4.350 0.004 0.000 0.249 73 T C 1.340 175.945 174.700 -0.158 0.000 1.079 73 T CA 1.243 63.263 62.100 -0.133 0.000 1.013 73 T CB 0.925 69.731 68.868 -0.103 0.000 0.975 73 T HN 1.417 nan 8.240 nan 0.000 0.518 74 G N -0.338 108.328 108.800 -0.224 0.000 3.212 74 G HA2 0.672 4.635 3.960 0.004 0.000 0.188 74 G HA3 0.672 4.635 3.960 0.004 0.000 0.188 74 G C 0.183 174.883 174.900 -0.333 0.000 1.254 74 G CA -0.426 44.515 45.100 -0.265 0.000 0.957 74 G HN 1.060 nan 8.290 nan 0.000 0.596 75 G N -1.160 107.323 108.800 -0.527 0.000 2.712 75 G HA2 0.445 4.407 3.960 0.004 0.000 0.683 75 G HA3 0.445 4.407 3.960 0.004 0.000 0.683 75 G C -0.572 174.028 174.900 -0.501 0.000 1.320 75 G CA 0.230 44.832 45.100 -0.830 0.000 0.847 75 G HN 1.576 nan 8.290 nan 0.000 0.553 76 K N -1.849 118.329 120.400 -0.370 0.000 2.625 76 K HA 0.755 5.078 4.320 0.004 0.000 0.284 76 K C 0.147 176.827 176.600 0.133 0.000 0.984 76 K CA -0.342 55.895 56.287 -0.083 0.000 0.865 76 K CB 1.005 33.414 32.500 -0.152 0.000 1.468 76 K HN 1.687 nan 8.250 nan 0.000 0.407 77 S N 0.205 116.025 115.700 0.201 0.000 2.641 77 S HA 0.239 4.711 4.470 0.004 0.000 0.261 77 S C 1.320 175.998 174.600 0.131 0.000 1.257 77 S CA -0.438 57.896 58.200 0.223 0.000 0.983 77 S CB 0.035 63.477 63.200 0.403 0.000 0.990 77 S HN 0.818 nan 8.310 nan 0.000 0.572 78 I N -2.296 118.192 120.570 -0.138 0.000 3.564 78 I HA 0.205 4.378 4.170 0.004 0.000 0.294 78 I C 0.497 176.435 176.117 -0.299 0.000 1.289 78 I CA 0.382 61.565 61.300 -0.196 0.000 1.325 78 I CB -0.474 37.229 38.000 -0.496 0.000 1.039 78 I HN 0.545 nan 8.210 nan 0.000 0.474 79 Y N 1.996 122.297 120.300 0.001 0.000 2.449 79 Y HA 0.616 5.169 4.550 0.005 0.000 0.254 79 Y C 1.339 177.259 175.900 0.034 0.000 1.140 79 Y CA -0.104 57.983 58.100 -0.021 0.000 1.272 79 Y CB 0.348 38.745 38.460 -0.106 0.000 1.114 79 Y HN 0.348 nan 8.280 nan 0.000 0.525 80 G N -0.248 108.654 108.800 0.170 0.000 2.340 80 G HA2 -0.131 3.832 3.960 0.004 0.000 0.282 80 G HA3 -0.131 3.832 3.960 0.004 0.000 0.282 80 G C 0.139 175.097 174.900 0.096 0.000 1.312 80 G CA -0.203 44.964 45.100 0.112 0.000 0.942 80 G HN 0.020 nan 8.290 nan 0.000 0.495 81 E N -0.107 120.127 120.200 0.056 0.000 2.077 81 E HA 0.006 4.359 4.350 0.004 0.000 0.193 81 E C 0.637 177.298 176.600 0.101 0.000 0.989 81 E CA 1.235 57.655 56.400 0.033 0.000 0.800 81 E CB -0.060 29.637 29.700 -0.004 0.000 0.746 81 E HN 0.379 nan 8.360 nan 0.000 0.452 82 K N -0.859 119.629 120.400 0.146 0.000 2.482 82 K HA 0.372 4.695 4.320 0.004 0.000 0.257 82 K C -1.162 175.605 176.600 0.279 0.000 0.969 82 K CA -0.796 55.591 56.287 0.167 0.000 0.842 82 K CB 1.881 34.414 32.500 0.055 0.000 1.359 82 K HN -0.016 nan 8.250 nan 0.000 0.441 83 F N -1.187 118.803 119.950 0.067 0.000 2.643 83 F HA 0.459 4.988 4.527 0.004 0.000 0.314 83 F C -0.246 175.552 175.800 -0.003 0.000 1.096 83 F CA -1.306 56.709 58.000 0.025 0.000 0.953 83 F CB 0.620 39.632 39.000 0.020 0.000 1.345 83 F HN 0.415 nan 8.300 nan 0.000 0.468 84 E N 0.425 120.618 120.200 -0.010 0.000 2.425 84 E HA 0.020 4.373 4.350 0.004 0.000 0.258 84 E C -1.089 175.386 176.600 -0.208 0.000 1.151 84 E CA -0.117 56.225 56.400 -0.096 0.000 0.958 84 E CB 0.292 29.983 29.700 -0.015 0.000 0.968 84 E HN 0.604 nan 8.360 nan 0.000 0.451 85 D N 1.918 122.210 120.400 -0.181 0.000 2.352 85 D HA 0.011 4.653 4.640 0.004 0.000 0.245 85 D C 0.792 176.922 176.300 -0.283 0.000 1.224 85 D CA 0.072 53.906 54.000 -0.278 0.000 0.879 85 D CB 0.972 41.634 40.800 -0.230 0.000 1.057 85 D HN 0.610 nan 8.370 nan 0.000 0.491 86 E N 2.758 122.821 120.200 -0.228 0.000 2.031 86 E HA -0.219 4.133 4.350 0.004 0.000 0.193 86 E C 0.045 176.523 176.600 -0.202 0.000 0.994 86 E CA 1.140 57.459 56.400 -0.135 0.000 0.800 86 E CB 0.309 29.989 29.700 -0.033 0.000 0.752 86 E HN 0.641 nan 8.360 nan 0.000 0.447 87 N N -3.078 115.407 118.700 -0.359 0.000 3.348 87 N HA 0.099 4.841 4.740 0.004 0.000 0.233 87 N C -1.475 173.725 175.510 -0.517 0.000 1.440 87 N CA -0.657 52.200 53.050 -0.321 0.000 0.887 87 N CB -0.011 38.423 38.487 -0.088 0.000 1.410 87 N HN -0.057 nan 8.380 nan 0.000 0.502 88 F N 0.080 120.064 119.950 0.057 0.000 2.818 88 F HA 0.534 5.063 4.527 0.003 0.000 0.369 88 F C 1.060 176.889 175.800 0.049 0.000 1.327 88 F CA -0.694 57.348 58.000 0.069 0.000 1.211 88 F CB -0.114 38.932 39.000 0.076 0.000 1.036 88 F HN 0.444 nan 8.300 nan 0.000 0.510 89 I N -0.178 120.471 120.570 0.131 0.000 2.226 89 I HA -0.202 3.971 4.170 0.004 0.000 0.245 89 I C 0.862 177.014 176.117 0.057 0.000 1.100 89 I CA 1.265 62.611 61.300 0.077 0.000 1.374 89 I CB -0.048 37.967 38.000 0.026 0.000 1.057 89 I HN 0.039 nan 8.210 nan 0.000 0.413 90 L N 0.755 122.006 121.223 0.047 0.000 2.357 90 L HA 0.312 4.655 4.340 0.004 0.000 0.273 90 L C -0.106 176.779 176.870 0.026 0.000 1.080 90 L CA -0.316 54.522 54.840 -0.003 0.000 0.803 90 L CB 1.120 43.152 42.059 -0.045 0.000 1.174 90 L HN 0.002 nan 8.230 nan 0.000 0.443 91 K N -0.025 120.373 120.400 -0.003 0.000 2.306 91 K HA 0.432 4.755 4.320 0.004 0.000 0.236 91 K C -1.029 175.537 176.600 -0.057 0.000 1.013 91 K CA -0.999 55.313 56.287 0.042 0.000 0.857 91 K CB 1.227 33.780 32.500 0.090 0.000 1.214 91 K HN 0.405 nan 8.250 nan 0.000 0.449 92 H N 0.826 119.906 119.070 0.018 0.000 2.855 92 H HA 0.039 4.597 4.556 0.004 0.000 0.238 92 H C 0.650 175.970 175.328 -0.013 0.000 1.847 92 H CA -0.098 55.943 56.048 -0.012 0.000 1.368 92 H CB -0.416 29.325 29.762 -0.035 0.000 1.758 92 H HN 0.636 nan 8.280 nan 0.000 0.546 93 T N -1.676 112.907 114.554 0.048 0.000 3.088 93 T HA 0.288 4.640 4.350 0.004 0.000 0.259 93 T C 1.131 175.857 174.700 0.044 0.000 1.122 93 T CA 0.363 62.489 62.100 0.044 0.000 1.095 93 T CB 0.370 69.250 68.868 0.019 0.000 0.930 93 T HN 0.587 nan 8.240 nan 0.000 0.508 94 G N 0.852 109.677 108.800 0.042 0.000 2.320 94 G HA2 0.465 4.427 3.960 0.004 0.000 0.296 94 G HA3 0.465 4.427 3.960 0.004 0.000 0.296 94 G C -3.358 171.564 174.900 0.037 0.000 1.306 94 G CA -1.200 43.926 45.100 0.044 0.000 0.836 94 G HN -0.016 nan 8.290 nan 0.000 0.517 95 P HA 0.362 nan 4.420 nan 0.000 0.267 95 P C 1.044 178.350 177.300 0.011 0.000 1.200 95 P CA 2.056 65.175 63.100 0.032 0.000 0.772 95 P CB 0.957 32.677 31.700 0.033 0.000 0.855 96 G N 1.884 110.686 108.800 0.002 0.000 2.234 96 G HA2 -0.199 3.763 3.960 0.004 0.000 0.235 96 G HA3 -0.199 3.763 3.960 0.004 0.000 0.235 96 G C 0.202 175.063 174.900 -0.066 0.000 0.997 96 G CA -0.511 44.579 45.100 -0.016 0.000 0.623 96 G HN 0.468 nan 8.290 nan 0.000 0.514 97 I N 1.408 121.923 120.570 -0.092 0.000 2.618 97 I HA 0.304 4.477 4.170 0.004 0.000 0.284 97 I C 0.465 176.365 176.117 -0.361 0.000 1.146 97 I CA -0.390 60.791 61.300 -0.199 0.000 1.425 97 I CB 1.039 38.935 38.000 -0.173 0.000 1.383 97 I HN 0.168 nan 8.210 nan 0.000 0.562 98 L N 7.071 127.953 121.223 -0.568 0.000 2.272 98 L HA 0.408 4.751 4.340 0.004 0.000 0.289 98 L C -0.030 176.163 176.870 -1.127 0.000 1.032 98 L CA 0.509 54.808 54.840 -0.902 0.000 0.810 98 L CB 1.251 42.575 42.059 -1.225 0.000 1.205 98 L HN 0.637 nan 8.230 nan 0.000 0.422 99 S N 4.811 119.922 115.700 -0.982 0.000 2.595 99 S HA 0.693 5.165 4.470 0.004 0.000 0.281 99 S C -0.776 173.809 174.600 -0.025 0.000 1.117 99 S CA -0.850 56.982 58.200 -0.613 0.000 0.873 99 S CB 1.147 63.843 63.200 -0.839 0.000 1.108 99 S HN 0.516 nan 8.310 nan 0.000 0.477 100 M N 3.203 123.097 119.600 0.490 0.000 2.162 100 M HA 0.396 4.879 4.480 0.004 0.000 0.356 100 M C 0.507 177.251 176.300 0.740 0.000 1.303 100 M CA -0.328 55.310 55.300 0.564 0.000 1.116 100 M CB 0.265 33.069 32.600 0.340 0.000 1.632 100 M HN 0.782 nan 8.290 nan 0.000 0.469 101 A N 5.357 128.582 122.820 0.674 0.000 2.332 101 A HA 0.636 4.959 4.320 0.004 0.000 0.258 101 A C 0.284 178.087 177.584 0.365 0.000 1.087 101 A CA -0.393 51.984 52.037 0.566 0.000 0.802 101 A CB 0.493 19.697 19.000 0.340 0.000 1.042 101 A HN 1.026 nan 8.150 nan 0.000 0.489 102 N N -1.672 117.200 118.700 0.286 0.000 3.364 102 N HA 0.542 5.284 4.740 0.004 0.000 0.294 102 N C -0.713 174.850 175.510 0.089 0.000 1.562 102 N CA -0.209 52.911 53.050 0.116 0.000 0.862 102 N CB 1.433 39.924 38.487 0.008 0.000 1.691 102 N HN 0.731 nan 8.380 nan 0.000 0.572 103 A N -0.632 122.210 122.820 0.036 0.000 2.643 103 A HA 0.710 5.033 4.320 0.004 0.000 0.295 103 A C 0.515 178.107 177.584 0.013 0.000 1.065 103 A CA 0.282 52.338 52.037 0.032 0.000 0.986 103 A CB -0.576 18.436 19.000 0.021 0.000 1.212 103 A HN 1.365 nan 8.150 nan 0.000 0.516 104 G N -0.367 108.430 108.800 -0.005 0.000 2.343 104 G HA2 0.235 4.198 3.960 0.004 0.000 0.465 104 G HA3 0.235 4.198 3.960 0.004 0.000 0.465 104 G C -3.491 171.399 174.900 -0.017 0.000 1.282 104 G CA -0.775 44.319 45.100 -0.010 0.000 0.996 104 G HN 0.053 nan 8.290 nan 0.000 0.521 105 P HA 0.178 nan 4.420 nan 0.000 0.265 105 P C 0.129 177.428 177.300 -0.001 0.000 1.187 105 P CA 0.424 63.539 63.100 0.025 0.000 0.766 105 P CB 0.164 31.885 31.700 0.035 0.000 0.820 106 N N -0.038 118.652 118.700 -0.017 0.000 2.714 106 N HA -0.155 4.588 4.740 0.004 0.000 0.252 106 N C -0.117 175.345 175.510 -0.080 0.000 1.014 106 N CA 1.595 54.606 53.050 -0.064 0.000 0.735 106 N CB -2.003 36.468 38.487 -0.027 0.000 0.924 106 N HN 0.576 nan 8.380 nan 0.000 0.540 107 T N -3.986 110.510 114.554 -0.096 0.000 3.355 107 T HA 0.173 4.525 4.350 0.004 0.000 0.276 107 T C 0.126 174.758 174.700 -0.114 0.000 1.003 107 T CA -0.714 61.341 62.100 -0.076 0.000 0.943 107 T CB 0.281 69.130 68.868 -0.031 0.000 1.158 107 T HN 0.014 nan 8.240 nan 0.000 0.513 108 N N 1.581 120.107 118.700 -0.290 0.000 2.475 108 N HA 0.395 5.137 4.740 0.004 0.000 0.267 108 N C 0.802 176.247 175.510 -0.109 0.000 1.169 108 N CA 0.337 53.161 53.050 -0.376 0.000 0.947 108 N CB 1.681 39.501 38.487 -1.112 0.000 1.061 108 N HN 0.612 nan 8.380 nan 0.000 0.466 109 G N 0.570 109.429 108.800 0.098 0.000 3.069 109 G HA2 0.076 4.038 3.960 0.004 0.000 0.205 109 G HA3 0.076 4.038 3.960 0.004 0.000 0.205 109 G C 0.689 175.777 174.900 0.313 0.000 1.771 109 G CA 0.068 45.289 45.100 0.200 0.000 0.739 109 G HN 0.516 nan 8.290 nan 0.000 0.784 110 S N -0.945 114.912 115.700 0.262 0.000 2.549 110 S HA 0.261 4.734 4.470 0.004 0.000 0.225 110 S C 0.749 175.699 174.600 0.582 0.000 1.039 110 S CA -0.135 58.335 58.200 0.450 0.000 0.942 110 S CB 0.110 63.560 63.200 0.417 0.000 0.881 110 S HN 0.404 nan 8.310 nan 0.000 0.503 111 Q N 1.309 121.307 119.800 0.330 0.000 2.364 111 Q HA 0.461 4.804 4.340 0.004 0.000 0.267 111 Q C -0.758 175.454 176.000 0.353 0.000 0.999 111 Q CA 0.117 56.053 55.803 0.221 0.000 0.886 111 Q CB 0.444 29.259 28.738 0.128 0.000 1.243 111 Q HN 0.657 nan 8.270 nan 0.000 0.415 112 F N -0.075 120.082 119.950 0.345 0.000 2.692 112 F HA 0.783 5.313 4.527 0.004 0.000 0.320 112 F C -1.306 174.722 175.800 0.380 0.000 1.123 112 F CA -1.737 56.489 58.000 0.377 0.000 0.961 112 F CB 1.039 40.279 39.000 0.400 0.000 1.383 112 F HN 0.392 nan 8.300 nan 0.000 0.483 113 F N -0.450 119.656 119.950 0.260 0.000 2.613 113 F HA 0.834 5.363 4.527 0.004 0.000 0.310 113 F C -1.756 174.145 175.800 0.169 0.000 1.085 113 F CA -2.119 55.954 58.000 0.121 0.000 0.945 113 F CB 1.368 40.318 39.000 -0.083 0.000 1.298 113 F HN 0.456 nan 8.300 nan 0.000 0.455 114 I N 2.509 123.234 120.570 0.258 0.000 2.355 114 I HA 0.338 4.510 4.170 0.004 0.000 0.288 114 I C -0.609 175.561 176.117 0.089 0.000 0.999 114 I CA -0.626 60.728 61.300 0.091 0.000 1.163 114 I CB 1.214 39.334 38.000 0.200 0.000 1.316 114 I HN 0.673 nan 8.210 nan 0.000 0.454 115 C N 3.837 123.154 119.300 0.028 0.000 2.637 115 C HA 0.166 4.628 4.460 0.004 0.000 0.418 115 C C 1.806 176.831 174.990 0.059 0.000 1.319 115 C CA -0.217 58.846 59.018 0.076 0.000 1.949 115 C CB -0.033 27.757 27.740 0.083 0.000 2.639 115 C HN 0.872 nan 8.230 nan 0.000 0.594 116 T N -0.979 113.620 114.554 0.076 0.000 3.134 116 T HA 0.538 4.891 4.350 0.004 0.000 0.260 116 T C 0.053 174.811 174.700 0.097 0.000 1.027 116 T CA 0.353 62.498 62.100 0.074 0.000 0.913 116 T CB 0.061 68.971 68.868 0.069 0.000 1.046 116 T HN 1.064 nan 8.240 nan 0.000 0.553 117 A N 0.884 123.776 122.820 0.121 0.000 2.601 117 A HA 0.661 4.983 4.320 0.004 0.000 0.291 117 A C -0.999 176.654 177.584 0.114 0.000 1.075 117 A CA -1.218 50.897 52.037 0.129 0.000 0.671 117 A CB 0.974 20.084 19.000 0.184 0.000 1.277 117 A HN 0.294 nan 8.150 nan 0.000 0.417 118 K N 0.714 121.176 120.400 0.102 0.000 2.447 118 K HA 0.315 4.638 4.320 0.004 0.000 0.281 118 K C -0.030 176.577 176.600 0.012 0.000 1.031 118 K CA 1.172 57.506 56.287 0.077 0.000 1.019 118 K CB 0.138 32.694 32.500 0.094 0.000 0.918 118 K HN 0.801 nan 8.250 nan 0.000 0.476 119 T N 1.712 116.165 114.554 -0.168 0.000 3.585 119 T HA 0.081 4.434 4.350 0.004 0.000 0.252 119 T C 0.731 175.013 174.700 -0.697 0.000 1.382 119 T CA -0.784 60.795 62.100 -0.869 0.000 1.584 119 T CB 0.568 69.000 68.868 -0.726 0.000 0.892 119 T HN 0.738 nan 8.240 nan 0.000 0.671 120 E N 1.579 121.678 120.200 -0.167 0.000 2.267 120 E HA -0.214 4.138 4.350 0.004 0.000 0.197 120 E C 1.349 177.975 176.600 0.044 0.000 0.998 120 E CA 1.144 57.554 56.400 0.017 0.000 0.830 120 E CB -0.769 29.013 29.700 0.137 0.000 0.751 120 E HN 0.972 nan 8.360 nan 0.000 0.491 121 W N 0.996 122.286 121.300 -0.017 0.000 2.632 121 W HA 0.134 4.796 4.660 0.003 0.000 0.248 121 W C 1.458 177.946 176.519 -0.051 0.000 1.259 121 W CA 0.137 57.459 57.345 -0.038 0.000 1.288 121 W CB -0.494 28.932 29.460 -0.058 0.000 1.136 121 W HN -0.087 nan 8.180 nan 0.000 0.640 122 L N 0.836 121.832 121.223 -0.378 0.000 2.616 122 L HA 0.152 4.495 4.340 0.004 0.000 0.229 122 L C 0.297 177.072 176.870 -0.159 0.000 1.110 122 L CA -0.275 54.371 54.840 -0.324 0.000 0.884 122 L CB -0.637 40.980 42.059 -0.738 0.000 1.115 122 L HN -0.236 nan 8.230 nan 0.000 0.481 123 D N 0.928 121.291 120.400 -0.061 0.000 2.443 123 D HA 0.252 4.894 4.640 0.004 0.000 0.239 123 D C 1.326 177.628 176.300 0.004 0.000 1.136 123 D CA 1.273 55.359 54.000 0.142 0.000 0.879 123 D CB 1.076 41.961 40.800 0.141 0.000 1.195 123 D HN 0.221 nan 8.370 nan 0.000 0.443 124 G N 1.624 110.373 108.800 -0.086 0.000 2.212 124 G HA2 -0.358 3.604 3.960 0.004 0.000 0.266 124 G HA3 -0.358 3.604 3.960 0.004 0.000 0.266 124 G C 1.030 175.324 174.900 -1.010 0.000 0.978 124 G CA 0.530 45.271 45.100 -0.599 0.000 0.632 124 G HN 0.521 nan 8.290 nan 0.000 0.537 125 K N -0.626 119.577 120.400 -0.329 0.000 2.435 125 K HA 0.176 4.499 4.320 0.004 0.000 0.199 125 K C 0.100 176.738 176.600 0.063 0.000 1.153 125 K CA -0.010 56.190 56.287 -0.145 0.000 0.974 125 K CB 0.828 33.333 32.500 0.009 0.000 0.997 125 K HN 0.528 nan 8.250 nan 0.000 0.547 126 H N 0.638 119.979 119.070 0.453 0.000 2.689 126 H HA 0.226 4.784 4.556 0.005 0.000 0.346 126 H C -0.902 174.785 175.328 0.598 0.000 1.037 126 H CA -0.683 55.690 56.048 0.543 0.000 1.234 126 H CB 2.453 32.574 29.762 0.598 0.000 1.572 126 H HN -0.248 nan 8.280 nan 0.000 0.524 127 V N 4.384 124.579 119.914 0.469 0.000 2.470 127 V HA 0.006 4.129 4.120 0.004 0.000 0.276 127 V C 0.581 176.846 176.094 0.285 0.000 1.040 127 V CA -0.330 62.130 62.300 0.266 0.000 1.008 127 V CB 0.977 32.826 31.823 0.043 0.000 0.990 127 V HN 0.409 nan 8.190 nan 0.000 0.477 128 V N 7.212 127.209 119.914 0.138 0.000 2.498 128 V HA 0.279 4.402 4.120 0.004 0.000 0.279 128 V C 0.460 176.632 176.094 0.130 0.000 1.048 128 V CA 0.147 62.413 62.300 -0.056 0.000 0.967 128 V CB 0.907 32.604 31.823 -0.209 0.000 0.988 128 V HN 0.931 nan 8.190 nan 0.000 0.473 129 F N 2.123 122.035 119.950 -0.065 0.000 2.915 129 F HA 0.812 5.342 4.527 0.004 0.000 0.347 129 F C 0.445 176.077 175.800 -0.279 0.000 1.104 129 F CA -0.087 57.895 58.000 -0.029 0.000 1.126 129 F CB 0.122 39.075 39.000 -0.078 0.000 1.145 129 F HN 0.551 nan 8.300 nan 0.000 0.541 130 G N 1.011 109.287 108.800 -0.874 0.000 2.488 130 G HA2 0.551 4.513 3.960 0.004 0.000 0.301 130 G HA3 0.551 4.513 3.960 0.004 0.000 0.301 130 G C -2.101 172.295 174.900 -0.840 0.000 1.339 130 G CA -0.847 43.505 45.100 -1.247 0.000 0.803 130 G HN 0.372 nan 8.290 nan 0.000 0.482 131 K N -1.335 118.679 120.400 -0.643 0.000 2.536 131 K HA 0.700 5.022 4.320 0.004 0.000 0.269 131 K C -1.194 175.351 176.600 -0.091 0.000 0.965 131 K CA -0.952 55.187 56.287 -0.247 0.000 0.860 131 K CB 2.165 34.641 32.500 -0.041 0.000 1.423 131 K HN 0.380 nan 8.250 nan 0.000 0.438 132 V N 2.783 122.691 119.914 -0.010 0.000 2.485 132 V HA 0.002 4.125 4.120 0.004 0.000 0.287 132 V C 1.292 177.321 176.094 -0.109 0.000 1.022 132 V CA 0.224 62.481 62.300 -0.071 0.000 1.067 132 V CB 0.742 32.523 31.823 -0.071 0.000 0.967 132 V HN 0.904 nan 8.190 nan 0.000 0.479 133 K N 3.313 123.617 120.400 -0.160 0.000 2.242 133 K HA 0.172 4.494 4.320 0.004 0.000 0.200 133 K C 0.494 177.026 176.600 -0.112 0.000 1.050 133 K CA 0.535 56.757 56.287 -0.109 0.000 0.981 133 K CB 0.517 32.958 32.500 -0.098 0.000 0.795 133 K HN 0.714 nan 8.250 nan 0.000 0.477 134 E N -2.208 117.895 120.200 -0.162 0.000 2.375 134 E HA 0.396 4.748 4.350 0.004 0.000 0.280 134 E C -0.886 175.618 176.600 -0.161 0.000 0.972 134 E CA 0.331 56.655 56.400 -0.127 0.000 0.782 134 E CB 2.042 31.677 29.700 -0.109 0.000 1.229 134 E HN 0.203 nan 8.360 nan 0.000 0.439 135 G N 2.547 111.279 108.800 -0.113 0.000 2.134 135 G HA2 -0.290 3.672 3.960 0.004 0.000 0.209 135 G HA3 -0.290 3.672 3.960 0.004 0.000 0.209 135 G C 0.796 175.641 174.900 -0.092 0.000 0.993 135 G CA 0.391 45.428 45.100 -0.106 0.000 0.669 135 G HN 0.466 nan 8.290 nan 0.000 0.519 136 M N 2.099 121.653 119.600 -0.077 0.000 2.202 136 M HA -0.049 4.433 4.480 0.004 0.000 0.262 136 M C 2.428 178.710 176.300 -0.029 0.000 1.063 136 M CA 2.458 57.729 55.300 -0.048 0.000 1.097 136 M CB -0.495 32.083 32.600 -0.036 0.000 1.382 136 M HN 0.575 nan 8.290 nan 0.000 0.413 137 N N 0.106 118.790 118.700 -0.027 0.000 2.309 137 N HA -0.167 4.576 4.740 0.004 0.000 0.182 137 N C 1.459 176.964 175.510 -0.009 0.000 1.018 137 N CA 1.504 54.545 53.050 -0.015 0.000 0.876 137 N CB -0.711 37.768 38.487 -0.013 0.000 0.972 137 N HN 0.359 nan 8.380 nan 0.000 0.434 138 I N 1.087 121.649 120.570 -0.014 0.000 2.353 138 I HA -0.094 4.078 4.170 0.004 0.000 0.248 138 I C 2.360 178.476 176.117 -0.002 0.000 1.119 138 I CA 0.427 61.728 61.300 0.002 0.000 1.417 138 I CB -0.958 37.042 38.000 0.000 0.000 1.078 138 I HN -0.049 nan 8.210 nan 0.000 0.421 139 V N 1.123 121.026 119.914 -0.017 0.000 2.343 139 V HA -0.255 3.867 4.120 0.004 0.000 0.247 139 V C 2.450 178.536 176.094 -0.012 0.000 1.051 139 V CA 1.677 63.964 62.300 -0.022 0.000 1.036 139 V CB -0.673 31.148 31.823 -0.004 0.000 0.654 139 V HN 0.422 nan 8.190 nan 0.000 0.451 140 E N 0.321 120.518 120.200 -0.005 0.000 2.077 140 E HA -0.200 4.152 4.350 0.004 0.000 0.193 140 E C 2.331 178.925 176.600 -0.009 0.000 0.989 140 E CA 1.319 57.716 56.400 -0.005 0.000 0.800 140 E CB -0.366 29.330 29.700 -0.006 0.000 0.746 140 E HN 0.602 nan 8.360 nan 0.000 0.452 141 A N 0.990 123.815 122.820 0.007 0.000 1.972 141 A HA -0.192 4.130 4.320 0.004 0.000 0.219 141 A C 2.136 179.767 177.584 0.078 0.000 1.169 141 A CA 1.336 53.389 52.037 0.027 0.000 0.635 141 A CB -0.452 18.591 19.000 0.073 0.000 0.810 141 A HN 0.152 nan 8.150 nan 0.000 0.446 142 M N -0.766 118.887 119.600 0.089 0.000 2.159 142 M HA -0.176 4.307 4.480 0.004 0.000 0.263 142 M C 1.904 178.272 176.300 0.113 0.000 1.063 142 M CA 1.625 57.009 55.300 0.140 0.000 1.110 142 M CB -0.469 32.110 32.600 -0.036 0.000 1.374 142 M HN 0.474 nan 8.290 nan 0.000 0.411 143 E N -0.039 120.173 120.200 0.020 0.000 2.204 143 E HA -0.191 4.162 4.350 0.004 0.000 0.195 143 E C 1.856 178.425 176.600 -0.052 0.000 0.990 143 E CA 0.789 57.192 56.400 0.004 0.000 0.821 143 E CB -0.117 29.583 29.700 0.001 0.000 0.750 143 E HN 0.306 nan 8.360 nan 0.000 0.477 144 R N -0.252 120.141 120.500 -0.178 0.000 2.285 144 R HA -0.068 4.274 4.340 0.004 0.000 0.213 144 R C 0.996 176.991 176.300 -0.508 0.000 1.068 144 R CA 0.765 56.648 56.100 -0.362 0.000 1.004 144 R CB -0.163 29.841 30.300 -0.495 0.000 0.873 144 R HN 0.164 nan 8.270 nan 0.000 0.467 145 F N -1.520 118.439 119.950 0.014 0.000 2.727 145 F HA 0.363 4.893 4.527 0.004 0.000 0.302 145 F C 1.596 177.413 175.800 0.029 0.000 1.097 145 F CA -0.163 57.850 58.000 0.021 0.000 1.330 145 F CB -0.115 38.899 39.000 0.022 0.000 1.084 145 F HN -0.046 nan 8.300 nan 0.000 0.578 146 G N -0.273 108.601 108.800 0.124 0.000 2.531 146 G HA2 0.546 4.509 3.960 0.004 0.000 0.281 146 G HA3 0.546 4.509 3.960 0.004 0.000 0.281 146 G C -0.504 174.439 174.900 0.072 0.000 1.382 146 G CA -0.003 45.159 45.100 0.103 0.000 1.045 146 G HN 0.200 nan 8.290 nan 0.000 0.533 147 S N -2.460 113.282 115.700 0.070 0.000 2.656 147 S HA 0.418 4.890 4.470 0.004 0.000 0.273 147 S C 0.915 175.553 174.600 0.064 0.000 1.168 147 S CA -0.647 57.587 58.200 0.057 0.000 0.817 147 S CB 1.914 65.147 63.200 0.056 0.000 1.146 147 S HN 0.588 nan 8.310 nan 0.000 0.475 148 R N 1.677 122.208 120.500 0.052 0.000 2.081 148 R HA -0.121 4.222 4.340 0.004 0.000 0.235 148 R C 1.511 177.846 176.300 0.058 0.000 1.131 148 R CA 2.123 58.254 56.100 0.052 0.000 0.960 148 R CB -0.906 29.412 30.300 0.030 0.000 0.856 148 R HN 0.897 nan 8.270 nan 0.000 0.436 149 N N -0.650 118.081 118.700 0.051 0.000 2.521 149 N HA -0.051 4.692 4.740 0.004 0.000 0.188 149 N C 0.993 176.542 175.510 0.066 0.000 1.146 149 N CA 1.127 54.209 53.050 0.053 0.000 0.893 149 N CB 0.367 38.880 38.487 0.043 0.000 0.975 149 N HN 0.406 nan 8.380 nan 0.000 0.451 150 G N 0.577 109.422 108.800 0.075 0.000 2.268 150 G HA2 -0.292 3.670 3.960 0.004 0.000 0.240 150 G HA3 -0.292 3.670 3.960 0.004 0.000 0.240 150 G C -0.053 174.890 174.900 0.071 0.000 1.010 150 G CA 0.113 45.257 45.100 0.073 0.000 0.618 150 G HN 0.444 nan 8.290 nan 0.000 0.516 151 K N 2.029 122.474 120.400 0.075 0.000 2.270 151 K HA 0.482 4.804 4.320 0.004 0.000 0.276 151 K C 0.826 177.482 176.600 0.094 0.000 1.023 151 K CA 0.479 56.816 56.287 0.083 0.000 0.955 151 K CB 0.729 33.274 32.500 0.074 0.000 0.975 151 K HN 0.386 nan 8.250 nan 0.000 0.471 152 T N -1.483 113.135 114.554 0.107 0.000 2.909 152 T HA 0.090 4.443 4.350 0.004 0.000 0.286 152 T C 1.129 175.909 174.700 0.133 0.000 1.002 152 T CA -0.824 61.357 62.100 0.135 0.000 1.074 152 T CB 1.458 70.409 68.868 0.138 0.000 0.984 152 T HN 0.529 nan 8.240 nan 0.000 0.495 153 S N 0.395 116.205 115.700 0.183 0.000 2.527 153 S HA 0.211 4.683 4.470 0.004 0.000 0.222 153 S C 0.317 174.989 174.600 0.119 0.000 0.985 153 S CA -0.119 58.177 58.200 0.160 0.000 0.921 153 S CB -0.280 63.043 63.200 0.206 0.000 0.772 153 S HN 0.622 nan 8.310 nan 0.000 0.529 154 K N 0.989 121.431 120.400 0.069 0.000 2.443 154 K HA 0.588 4.910 4.320 0.004 0.000 0.251 154 K C -1.123 175.431 176.600 -0.076 0.000 0.972 154 K CA -0.757 55.473 56.287 -0.095 0.000 0.833 154 K CB 1.402 33.642 32.500 -0.434 0.000 1.317 154 K HN -0.011 nan 8.250 nan 0.000 0.441 155 K N 1.724 122.079 120.400 -0.075 0.000 2.276 155 K HA 0.401 4.724 4.320 0.004 0.000 0.285 155 K C -1.042 175.534 176.600 -0.040 0.000 1.062 155 K CA 0.090 56.363 56.287 -0.024 0.000 0.918 155 K CB 0.126 32.613 32.500 -0.020 0.000 1.055 155 K HN 0.481 nan 8.250 nan 0.000 0.477 156 I N 4.613 125.206 120.570 0.038 0.000 2.355 156 I HA 0.273 4.445 4.170 0.004 0.000 0.288 156 I C -0.144 176.086 176.117 0.189 0.000 0.999 156 I CA -0.156 61.187 61.300 0.072 0.000 1.163 156 I CB 1.798 39.857 38.000 0.099 0.000 1.316 156 I HN 0.803 nan 8.210 nan 0.000 0.454 157 T N 3.561 118.200 114.554 0.142 0.000 2.930 157 T HA 0.666 5.019 4.350 0.004 0.000 0.290 157 T C -0.144 174.655 174.700 0.166 0.000 1.052 157 T CA -0.801 61.384 62.100 0.141 0.000 1.017 157 T CB 1.579 70.478 68.868 0.052 0.000 1.137 157 T HN 0.244 nan 8.240 nan 0.000 0.511 158 I N 2.224 122.850 120.570 0.093 0.000 2.269 158 I HA 0.334 4.506 4.170 0.004 0.000 0.293 158 I C 1.518 177.642 176.117 0.011 0.000 1.106 158 I CA -0.831 60.479 61.300 0.017 0.000 1.248 158 I CB 0.730 38.578 38.000 -0.253 0.000 1.444 158 I HN 0.956 nan 8.210 nan 0.000 0.497 159 A N 4.293 127.149 122.820 0.059 0.000 1.968 159 A HA -0.064 4.259 4.320 0.004 0.000 0.217 159 A C 0.685 178.299 177.584 0.051 0.000 1.169 159 A CA 1.343 53.410 52.037 0.051 0.000 0.638 159 A CB -0.071 18.971 19.000 0.068 0.000 0.812 159 A HN 0.684 nan 8.150 nan 0.000 0.446 160 D N -3.306 117.139 120.400 0.075 0.000 2.622 160 D HA 0.523 5.166 4.640 0.004 0.000 0.255 160 D C -1.149 175.138 176.300 -0.021 0.000 1.246 160 D CA 0.221 54.262 54.000 0.068 0.000 0.795 160 D CB 1.727 42.642 40.800 0.191 0.000 1.369 160 D HN 0.492 nan 8.370 nan 0.000 0.425 161 C N -0.058 119.089 119.300 -0.256 0.000 3.295 161 C HA 1.116 5.579 4.460 0.004 0.000 0.341 161 C C 0.134 174.628 174.990 -0.825 0.000 1.418 161 C CA -0.066 58.543 59.018 -0.682 0.000 1.240 161 C CB 1.127 28.739 27.740 -0.213 0.000 1.562 161 C HN 0.935 nan 8.230 nan 0.000 0.457 162 G N -0.083 108.172 108.800 -0.909 0.000 2.327 162 G HA2 0.473 4.435 3.960 0.004 0.000 0.291 162 G HA3 0.473 4.435 3.960 0.004 0.000 0.291 162 G C -2.392 172.442 174.900 -0.110 0.000 1.290 162 G CA -0.302 44.595 45.100 -0.338 0.000 0.857 162 G HN 1.130 nan 8.290 nan 0.000 0.520 163 Q N -0.565 119.292 119.800 0.095 0.000 2.282 163 Q HA 0.667 5.009 4.340 0.004 0.000 0.260 163 Q C 0.214 176.350 176.000 0.227 0.000 0.964 163 Q CA -0.768 55.125 55.803 0.150 0.000 0.880 163 Q CB 1.609 30.391 28.738 0.075 0.000 1.286 163 Q HN 0.458 nan 8.270 nan 0.000 0.445 164 L N 1.720 123.074 121.223 0.217 0.000 2.316 164 L HA 0.381 4.723 4.340 0.004 0.000 0.207 164 L C 0.814 177.732 176.870 0.080 0.000 1.070 164 L CA 0.377 55.303 54.840 0.144 0.000 0.820 164 L CB 0.332 42.456 42.059 0.108 0.000 0.992 164 L HN 0.695 nan 8.230 nan 0.000 0.466 165 E N 0.000 120.244 120.200 0.073 0.000 2.725 165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440