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 2wcu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVALKGIPKV LSPELLFALA RMGHGDEIVL ADANFPTSSI CQCGPVEIRA DATA SEQUENCE DGLDIPQLLE AVLRLLPLDT YVESPAAVMD LVPSDKEKGL QTPIWKRYES DATA SEQUENCE LLLEADCKKT LMKLERFEFY ERAKKAFAVV ATGEMALYGN IILKKGTLD 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 V N 1.395 121.314 119.914 0.009 0.000 2.532 2 V HA 0.823 4.955 4.120 0.020 0.000 0.295 2 V C -0.112 175.985 176.094 0.004 0.000 1.041 2 V CA -0.515 61.788 62.300 0.006 0.000 0.926 2 V CB 1.649 33.478 31.823 0.009 0.000 0.992 2 V HN 0.872 nan 8.190 nan 0.000 0.457 3 A N 6.580 129.401 122.820 0.002 0.000 2.664 3 A HA 0.820 5.152 4.320 0.020 0.000 0.338 3 A C -0.871 176.712 177.584 -0.000 0.000 1.280 3 A CA -0.259 51.778 52.037 0.001 0.000 0.809 3 A CB -0.003 18.997 19.000 0.000 0.000 1.114 3 A HN 0.726 nan 8.150 nan 0.000 0.479 4 L N 1.206 122.430 121.223 0.001 0.000 2.445 4 L HA 0.414 4.766 4.340 0.020 0.000 0.262 4 L C -0.301 176.569 176.870 -0.000 0.000 0.974 4 L CA -0.964 53.876 54.840 0.000 0.000 0.822 4 L CB 2.588 44.647 42.059 0.001 0.000 1.339 4 L HN 0.536 nan 8.230 nan 0.000 0.409 5 K N 1.207 121.607 120.400 -0.001 0.000 2.472 5 K HA 0.222 4.554 4.320 0.020 0.000 0.280 5 K C 1.032 177.631 176.600 -0.002 0.000 1.028 5 K CA 0.937 57.223 56.287 -0.001 0.000 1.045 5 K CB 0.259 32.758 32.500 -0.002 0.000 0.902 5 K HN 0.918 nan 8.250 nan 0.000 0.478 6 G N 2.695 111.494 108.800 -0.002 0.000 2.189 6 G HA2 -0.287 3.685 3.960 0.020 0.000 0.267 6 G HA3 -0.287 3.685 3.960 0.020 0.000 0.267 6 G C 0.109 175.007 174.900 -0.003 0.000 0.975 6 G CA -0.061 45.037 45.100 -0.003 0.000 0.644 6 G HN 0.577 nan 8.290 nan 0.000 0.537 7 I N 1.434 122.003 120.570 -0.001 0.000 2.378 7 I HA 0.311 4.493 4.170 0.020 0.000 0.291 7 I C -2.087 174.030 176.117 0.001 0.000 0.992 7 I CA -2.464 58.836 61.300 -0.001 0.000 1.154 7 I CB 1.887 39.888 38.000 0.002 0.000 1.315 7 I HN -0.185 nan 8.210 nan 0.000 0.448 8 P HA -0.027 nan 4.420 nan 0.000 0.261 8 P C 0.393 177.696 177.300 0.005 0.000 1.183 8 P CA -0.060 63.042 63.100 0.002 0.000 0.761 8 P CB 0.422 32.122 31.700 0.001 0.000 0.785 9 K N 2.556 122.960 120.400 0.006 0.000 2.209 9 K HA -0.113 4.219 4.320 0.020 0.000 0.204 9 K C 1.208 177.814 176.600 0.009 0.000 1.048 9 K CA 1.629 57.920 56.287 0.007 0.000 0.940 9 K CB -0.722 31.782 32.500 0.006 0.000 0.729 9 K HN 0.312 nan 8.250 nan 0.000 0.451 10 V N -0.738 119.182 119.914 0.010 0.000 3.141 10 V HA 0.045 4.177 4.120 0.020 0.000 0.265 10 V C 0.713 176.816 176.094 0.014 0.000 1.126 10 V CA 0.169 62.476 62.300 0.012 0.000 1.141 10 V CB -0.743 31.087 31.823 0.013 0.000 0.743 10 V HN 0.057 nan 8.190 nan 0.000 0.492 11 L N 2.618 123.849 121.223 0.013 0.000 2.397 11 L HA 0.419 4.771 4.340 0.020 0.000 0.271 11 L C 0.817 177.700 176.870 0.022 0.000 1.148 11 L CA 0.676 55.526 54.840 0.017 0.000 0.825 11 L CB 1.065 43.133 42.059 0.015 0.000 1.117 11 L HN 0.588 nan 8.230 nan 0.000 0.456 12 S N 4.282 120.000 115.700 0.030 0.000 2.646 12 S HA 0.507 4.989 4.470 0.020 0.000 0.276 12 S C -1.770 172.856 174.600 0.043 0.000 1.222 12 S CA -1.103 57.117 58.200 0.033 0.000 1.014 12 S CB 1.127 64.349 63.200 0.037 0.000 0.991 12 S HN 0.553 nan 8.310 nan 0.000 0.533 13 P HA -0.109 nan 4.420 nan 0.000 0.218 13 P C 0.805 178.157 177.300 0.087 0.000 1.148 13 P CA 1.284 64.408 63.100 0.038 0.000 0.822 13 P CB 0.022 31.723 31.700 0.002 0.000 0.784 14 E N -0.129 120.128 120.200 0.095 0.000 2.072 14 E HA -0.088 4.274 4.350 0.020 0.000 0.191 14 E C 2.190 178.901 176.600 0.185 0.000 0.985 14 E CA 0.616 57.114 56.400 0.164 0.000 0.801 14 E CB -1.125 28.648 29.700 0.122 0.000 0.750 14 E HN 0.192 nan 8.360 nan 0.000 0.452 15 L N 0.063 121.356 121.223 0.116 0.000 2.027 15 L HA -0.127 4.225 4.340 0.020 0.000 0.206 15 L C 2.169 179.091 176.870 0.086 0.000 1.074 15 L CA 0.808 55.702 54.840 0.089 0.000 0.745 15 L CB -0.174 41.917 42.059 0.054 0.000 0.898 15 L HN 0.243 nan 8.230 nan 0.000 0.433 16 L N -0.627 120.651 121.223 0.092 0.000 2.042 16 L HA -0.289 4.063 4.340 0.020 0.000 0.210 16 L C 2.302 179.256 176.870 0.141 0.000 1.076 16 L CA 1.856 56.746 54.840 0.084 0.000 0.749 16 L CB -0.835 41.268 42.059 0.074 0.000 0.893 16 L HN 0.206 nan 8.230 nan 0.000 0.432 17 F N 0.376 120.331 119.950 0.009 0.000 2.126 17 F HA -0.192 4.345 4.527 0.017 0.000 0.299 17 F C 2.310 178.122 175.800 0.020 0.000 1.096 17 F CA 1.324 59.335 58.000 0.018 0.000 1.255 17 F CB -0.994 38.029 39.000 0.037 0.000 0.997 17 F HN 0.177 nan 8.300 nan 0.000 0.479 18 A N 0.628 123.455 122.820 0.012 0.000 1.877 18 A HA -0.146 4.186 4.320 0.020 0.000 0.216 18 A C 2.393 179.826 177.584 -0.252 0.000 1.186 18 A CA 1.795 53.788 52.037 -0.074 0.000 0.620 18 A CB -1.231 17.844 19.000 0.125 0.000 0.822 18 A HN 0.463 nan 8.150 nan 0.000 0.443 19 L N -0.819 120.324 121.223 -0.133 0.000 2.079 19 L HA -0.232 4.120 4.340 0.020 0.000 0.210 19 L C 3.049 179.802 176.870 -0.194 0.000 1.081 19 L CA 1.167 55.911 54.840 -0.160 0.000 0.752 19 L CB -0.563 41.449 42.059 -0.078 0.000 0.896 19 L HN 0.463 nan 8.230 nan 0.000 0.433 20 A N -0.070 122.664 122.820 -0.142 0.000 1.968 20 A HA -0.154 4.178 4.320 0.020 0.000 0.217 20 A C 2.349 179.808 177.584 -0.208 0.000 1.169 20 A CA 1.177 53.144 52.037 -0.118 0.000 0.638 20 A CB -0.349 18.650 19.000 -0.003 0.000 0.812 20 A HN 0.305 nan 8.150 nan 0.000 0.446 21 R N -1.179 119.105 120.500 -0.360 0.000 2.193 21 R HA 0.174 4.526 4.340 0.020 0.000 0.213 21 R C 0.347 176.316 176.300 -0.552 0.000 1.055 21 R CA 0.138 55.984 56.100 -0.423 0.000 0.995 21 R CB -0.232 29.784 30.300 -0.474 0.000 0.893 21 R HN 0.486 nan 8.270 nan 0.000 0.459 22 M N 0.129 119.286 119.600 -0.740 0.000 2.245 22 M HA 0.080 4.572 4.480 0.020 0.000 0.344 22 M C 0.754 176.871 176.300 -0.306 0.000 1.170 22 M CA 0.204 55.094 55.300 -0.682 0.000 1.135 22 M CB 0.955 33.201 32.600 -0.591 0.000 1.574 22 M HN 0.123 nan 8.290 nan 0.000 0.452 23 G N -0.197 108.492 108.800 -0.185 0.000 2.667 23 G HA2 0.291 4.263 3.960 0.020 0.000 0.310 23 G HA3 0.291 4.263 3.960 0.020 0.000 0.310 23 G C -1.274 173.632 174.900 0.010 0.000 1.259 23 G CA -0.648 44.413 45.100 -0.064 0.000 1.019 23 G HN 0.841 nan 8.290 nan 0.000 0.496 24 H N -0.853 118.177 119.070 -0.067 0.000 3.070 24 H HA 0.302 4.870 4.556 0.020 0.000 0.313 24 H C 1.565 176.872 175.328 -0.035 0.000 0.997 24 H CA 1.021 57.030 56.048 -0.064 0.000 1.438 24 H CB 0.254 29.993 29.762 -0.038 0.000 1.455 24 H HN 0.959 nan 8.280 nan 0.000 0.575 25 G N 4.020 112.967 108.800 0.246 0.000 2.234 25 G HA2 -0.261 3.711 3.960 0.020 0.000 0.235 25 G HA3 -0.261 3.711 3.960 0.020 0.000 0.235 25 G C 0.026 174.952 174.900 0.043 0.000 0.997 25 G CA 0.127 45.274 45.100 0.077 0.000 0.623 25 G HN 0.660 nan 8.290 nan 0.000 0.514 26 D N 1.624 122.041 120.400 0.028 0.000 2.362 26 D HA 0.476 5.127 4.640 0.020 0.000 0.242 26 D C 0.625 176.927 176.300 0.003 0.000 1.132 26 D CA 0.488 54.500 54.000 0.020 0.000 0.907 26 D CB 0.765 41.551 40.800 -0.024 0.000 1.195 26 D HN 0.583 nan 8.370 nan 0.000 0.429 27 E N 0.356 120.574 120.200 0.029 0.000 2.277 27 E HA 0.640 5.002 4.350 0.020 0.000 0.266 27 E C -0.539 176.078 176.600 0.028 0.000 0.901 27 E CA -0.867 55.535 56.400 0.003 0.000 0.782 27 E CB 2.845 32.534 29.700 -0.019 0.000 1.228 27 E HN 0.305 nan 8.360 nan 0.000 0.424 28 I N 1.292 121.857 120.570 -0.008 0.000 2.582 28 I HA 0.334 4.516 4.170 0.020 0.000 0.292 28 I C -1.570 174.525 176.117 -0.037 0.000 1.066 28 I CA -0.947 60.357 61.300 0.005 0.000 1.053 28 I CB 1.657 39.656 38.000 -0.002 0.000 1.241 28 I HN 0.242 nan 8.210 nan 0.000 0.421 29 V N 7.602 127.491 119.914 -0.041 0.000 2.417 29 V HA 0.403 4.535 4.120 0.020 0.000 0.291 29 V C -0.537 175.503 176.094 -0.089 0.000 1.024 29 V CA -0.641 61.607 62.300 -0.087 0.000 0.861 29 V CB 1.434 33.174 31.823 -0.137 0.000 0.985 29 V HN 0.413 nan 8.190 nan 0.000 0.436 30 L N 4.878 126.045 121.223 -0.093 0.000 2.264 30 L HA 0.704 5.056 4.340 0.020 0.000 0.287 30 L C 0.505 177.307 176.870 -0.114 0.000 1.039 30 L CA 0.069 54.859 54.840 -0.084 0.000 0.829 30 L CB 1.013 43.019 42.059 -0.089 0.000 1.211 30 L HN 0.792 nan 8.230 nan 0.000 0.427 31 A N 2.321 125.055 122.820 -0.142 0.000 2.312 31 A HA 0.655 4.987 4.320 0.020 0.000 0.326 31 A C -0.320 177.253 177.584 -0.018 0.000 1.172 31 A CA -0.695 51.216 52.037 -0.210 0.000 0.821 31 A CB 0.488 19.277 19.000 -0.350 0.000 1.166 31 A HN 0.733 nan 8.150 nan 0.000 0.493 32 D N 0.989 121.414 120.400 0.041 0.000 2.411 32 D HA 0.427 5.079 4.640 0.020 0.000 0.251 32 D C 1.096 177.467 176.300 0.118 0.000 1.201 32 D CA 0.100 54.154 54.000 0.089 0.000 0.996 32 D CB 0.662 41.518 40.800 0.094 0.000 1.101 32 D HN 0.431 nan 8.370 nan 0.000 0.504 33 A N 0.094 122.968 122.820 0.090 0.000 2.070 33 A HA -0.188 4.144 4.320 0.020 0.000 0.220 33 A C 1.482 179.122 177.584 0.093 0.000 1.159 33 A CA 1.025 53.111 52.037 0.083 0.000 0.656 33 A CB -0.669 18.364 19.000 0.055 0.000 0.800 33 A HN 0.584 nan 8.150 nan 0.000 0.453 34 N N -1.473 117.286 118.700 0.098 0.000 2.270 34 N HA 0.120 4.872 4.740 0.020 0.000 0.198 34 N C -0.386 175.203 175.510 0.131 0.000 1.117 34 N CA -0.130 52.967 53.050 0.079 0.000 0.845 34 N CB 0.092 38.593 38.487 0.024 0.000 0.980 34 N HN 0.464 nan 8.380 nan 0.000 0.486 35 F N 3.987 123.959 119.950 0.037 0.000 2.429 35 F HA 0.214 4.755 4.527 0.022 0.000 0.348 35 F C -1.540 174.288 175.800 0.046 0.000 1.109 35 F CA -2.093 55.954 58.000 0.079 0.000 1.232 35 F CB 0.856 39.926 39.000 0.117 0.000 1.157 35 F HN -0.055 nan 8.300 nan 0.000 0.564 36 P HA 0.041 nan 4.420 nan 0.000 0.220 36 P C 0.689 177.825 177.300 -0.273 0.000 1.806 36 P CA 0.150 63.028 63.100 -0.370 0.000 0.976 36 P CB -0.472 30.925 31.700 -0.505 0.000 1.952 37 T N -1.992 112.602 114.554 0.066 0.000 2.720 37 T HA -0.183 4.179 4.350 0.020 0.000 0.268 37 T C 1.823 176.563 174.700 0.067 0.000 1.037 37 T CA 1.655 63.883 62.100 0.214 0.000 1.144 37 T CB -1.039 67.984 68.868 0.259 0.000 0.864 37 T HN 0.101 nan 8.240 nan 0.000 0.444 38 S N 1.669 117.380 115.700 0.020 0.000 2.365 38 S HA -0.119 4.363 4.470 0.020 0.000 0.225 38 S C 2.523 177.104 174.600 -0.031 0.000 1.039 38 S CA 1.538 59.736 58.200 -0.003 0.000 1.033 38 S CB -0.719 62.475 63.200 -0.010 0.000 0.887 38 S HN 0.633 nan 8.310 nan 0.000 0.447 39 S N 1.046 116.701 115.700 -0.075 0.000 2.383 39 S HA 0.061 4.543 4.470 0.020 0.000 0.227 39 S C 1.798 176.341 174.600 -0.094 0.000 1.026 39 S CA 0.637 58.779 58.200 -0.096 0.000 0.981 39 S CB -0.275 62.838 63.200 -0.145 0.000 0.818 39 S HN 0.310 nan 8.310 nan 0.000 0.472 40 I N 1.241 121.748 120.570 -0.106 0.000 2.252 40 I HA -0.151 4.031 4.170 0.020 0.000 0.245 40 I C 2.187 178.306 176.117 0.004 0.000 1.102 40 I CA 0.954 62.224 61.300 -0.049 0.000 1.385 40 I CB -1.430 36.594 38.000 0.039 0.000 1.064 40 I HN 0.329 nan 8.210 nan 0.000 0.414 41 C N 0.434 119.745 119.300 0.018 0.000 2.456 41 C HA -0.067 4.404 4.460 0.020 0.000 0.279 41 C C 2.598 177.580 174.990 -0.014 0.000 1.427 41 C CA 0.232 59.256 59.018 0.010 0.000 1.778 41 C CB -0.934 26.819 27.740 0.022 0.000 1.842 41 C HN 0.512 nan 8.230 nan 0.000 0.531 42 Q N -0.644 119.144 119.800 -0.021 0.000 2.369 42 Q HA -0.044 4.308 4.340 0.020 0.000 0.206 42 Q C 1.864 177.847 176.000 -0.028 0.000 0.963 42 Q CA 0.948 56.735 55.803 -0.026 0.000 0.894 42 Q CB -0.221 28.498 28.738 -0.031 0.000 0.965 42 Q HN 0.709 nan 8.270 nan 0.000 0.475 43 C N -0.772 118.512 119.300 -0.027 0.000 2.673 43 C HA 0.427 4.899 4.460 0.020 0.000 0.274 43 C C 1.637 176.611 174.990 -0.027 0.000 1.276 43 C CA 0.331 59.334 59.018 -0.025 0.000 1.701 43 C CB -0.357 27.371 27.740 -0.020 0.000 1.836 43 C HN 0.709 nan 8.230 nan 0.000 0.596 44 G N 0.930 109.707 108.800 -0.037 0.000 4.025 44 G HA2 -0.071 3.901 3.960 0.020 0.000 0.195 44 G HA3 -0.071 3.901 3.960 0.020 0.000 0.195 44 G C -2.372 172.473 174.900 -0.091 0.000 1.546 44 G CA -0.329 44.736 45.100 -0.059 0.000 1.007 44 G HN 0.310 nan 8.290 nan 0.000 0.388 45 P HA 0.477 nan 4.420 nan 0.000 0.269 45 P C 0.236 177.475 177.300 -0.102 0.000 1.209 45 P CA 0.103 63.141 63.100 -0.103 0.000 0.776 45 P CB 1.449 33.133 31.700 -0.027 0.000 0.876 46 V N 2.286 122.103 119.914 -0.160 0.000 2.686 46 V HA 0.077 4.209 4.120 0.020 0.000 0.295 46 V C 0.933 177.015 176.094 -0.021 0.000 1.055 46 V CA -0.047 62.192 62.300 -0.103 0.000 1.050 46 V CB 0.263 32.003 31.823 -0.138 0.000 0.984 46 V HN 0.617 nan 8.190 nan 0.000 0.482 47 E N 4.203 124.405 120.200 0.004 0.000 2.174 47 E HA 0.545 4.906 4.350 0.020 0.000 0.282 47 E C -1.243 175.382 176.600 0.042 0.000 0.992 47 E CA -0.520 55.899 56.400 0.031 0.000 0.803 47 E CB 1.016 30.735 29.700 0.032 0.000 1.090 47 E HN 0.627 nan 8.360 nan 0.000 0.396 48 I N 4.711 125.311 120.570 0.051 0.000 2.436 48 I HA 0.375 4.557 4.170 0.020 0.000 0.289 48 I C -0.190 175.956 176.117 0.049 0.000 1.010 48 I CA -1.112 60.221 61.300 0.055 0.000 1.098 48 I CB 1.474 39.513 38.000 0.064 0.000 1.266 48 I HN 0.357 nan 8.210 nan 0.000 0.434 49 R N 4.899 125.426 120.500 0.045 0.000 2.404 49 R HA 0.703 5.055 4.340 0.020 0.000 0.291 49 R C -0.158 176.164 176.300 0.037 0.000 1.025 49 R CA -0.650 55.474 56.100 0.041 0.000 0.991 49 R CB 1.314 31.636 30.300 0.037 0.000 1.053 49 R HN 0.772 nan 8.270 nan 0.000 0.479 50 A N 2.203 125.045 122.820 0.036 0.000 3.019 50 A HA 0.151 4.482 4.320 0.020 0.000 0.202 50 A C 0.251 177.855 177.584 0.032 0.000 0.924 50 A CA -0.508 51.548 52.037 0.032 0.000 1.156 50 A CB 0.131 19.148 19.000 0.029 0.000 1.265 50 A HN 0.608 nan 8.150 nan 0.000 0.526 51 D N 0.854 121.273 120.400 0.033 0.000 2.190 51 D HA -0.158 4.494 4.640 0.020 0.000 0.200 51 D C 1.707 178.025 176.300 0.030 0.000 0.992 51 D CA 1.941 55.961 54.000 0.033 0.000 0.854 51 D CB 0.034 40.853 40.800 0.031 0.000 0.936 51 D HN 0.573 nan 8.370 nan 0.000 0.462 52 G N -0.172 108.644 108.800 0.027 0.000 2.985 52 G HA2 0.242 4.213 3.960 0.020 0.000 0.209 52 G HA3 0.242 4.213 3.960 0.020 0.000 0.209 52 G C 0.621 175.536 174.900 0.026 0.000 1.165 52 G CA -0.102 45.013 45.100 0.024 0.000 0.776 52 G HN 0.132 nan 8.290 nan 0.000 0.541 53 L N 0.120 121.360 121.223 0.029 0.000 2.333 53 L HA 0.500 4.852 4.340 0.020 0.000 0.269 53 L C -0.851 176.042 176.870 0.038 0.000 1.010 53 L CA -1.215 53.643 54.840 0.031 0.000 0.818 53 L CB 2.037 44.112 42.059 0.028 0.000 1.306 53 L HN -0.147 nan 8.230 nan 0.000 0.430 54 D N 0.332 120.758 120.400 0.043 0.000 2.332 54 D HA 0.357 5.009 4.640 0.020 0.000 0.252 54 D C 1.114 177.454 176.300 0.067 0.000 1.050 54 D CA -0.377 53.658 54.000 0.059 0.000 0.970 54 D CB 1.948 42.784 40.800 0.061 0.000 1.141 54 D HN 0.327 nan 8.370 nan 0.000 0.485 55 I N 0.977 121.606 120.570 0.098 0.000 2.252 55 I HA -0.135 4.047 4.170 0.020 0.000 0.245 55 I C -0.882 175.294 176.117 0.098 0.000 1.102 55 I CA 0.689 62.044 61.300 0.093 0.000 1.385 55 I CB -0.882 37.201 38.000 0.139 0.000 1.064 55 I HN 0.267 nan 8.210 nan 0.000 0.414 56 P HA -0.240 nan 4.420 nan 0.000 0.216 56 P C 1.599 178.947 177.300 0.080 0.000 1.153 56 P CA 1.507 64.706 63.100 0.166 0.000 0.858 56 P CB -0.034 31.767 31.700 0.167 0.000 0.789 57 Q N -0.661 119.177 119.800 0.062 0.000 2.079 57 Q HA -0.140 4.212 4.340 0.020 0.000 0.200 57 Q C 2.090 178.104 176.000 0.023 0.000 0.974 57 Q CA 1.255 57.082 55.803 0.039 0.000 0.840 57 Q CB -0.640 28.119 28.738 0.035 0.000 0.898 57 Q HN 0.187 nan 8.270 nan 0.000 0.430 58 L N 0.195 121.430 121.223 0.019 0.000 2.056 58 L HA -0.174 4.178 4.340 0.020 0.000 0.207 58 L C 2.426 179.286 176.870 -0.018 0.000 1.078 58 L CA 0.489 55.330 54.840 0.002 0.000 0.749 58 L CB -0.346 41.713 42.059 0.001 0.000 0.901 58 L HN 0.360 nan 8.230 nan 0.000 0.433 59 L N 0.293 121.496 121.223 -0.034 0.000 2.012 59 L HA -0.282 4.069 4.340 0.020 0.000 0.210 59 L C 2.437 179.284 176.870 -0.039 0.000 1.073 59 L CA 2.003 56.802 54.840 -0.070 0.000 0.748 59 L CB -0.610 41.372 42.059 -0.128 0.000 0.891 59 L HN 0.291 nan 8.230 nan 0.000 0.431 60 E N -0.797 119.397 120.200 -0.010 0.000 2.058 60 E HA -0.263 4.099 4.350 0.020 0.000 0.194 60 E C 2.070 178.665 176.600 -0.009 0.000 0.997 60 E CA 1.289 57.688 56.400 -0.002 0.000 0.801 60 E CB -0.210 29.499 29.700 0.014 0.000 0.746 60 E HN 0.624 nan 8.360 nan 0.000 0.450 61 A N 0.437 123.253 122.820 -0.007 0.000 1.902 61 A HA -0.141 4.191 4.320 0.020 0.000 0.217 61 A C 2.413 179.987 177.584 -0.017 0.000 1.181 61 A CA 1.514 53.546 52.037 -0.008 0.000 0.623 61 A CB -0.670 18.328 19.000 -0.002 0.000 0.818 61 A HN 0.237 nan 8.150 nan 0.000 0.443 62 V N 0.168 120.067 119.914 -0.025 0.000 2.343 62 V HA -0.230 3.902 4.120 0.020 0.000 0.247 62 V C 2.482 178.551 176.094 -0.041 0.000 1.051 62 V CA 1.815 64.094 62.300 -0.035 0.000 1.036 62 V CB -0.721 31.075 31.823 -0.045 0.000 0.654 62 V HN 0.569 nan 8.190 nan 0.000 0.451 63 L N -0.620 120.578 121.223 -0.041 0.000 2.265 63 L HA -0.137 4.215 4.340 0.020 0.000 0.215 63 L C 2.660 179.509 176.870 -0.035 0.000 1.117 63 L CA 1.247 56.062 54.840 -0.042 0.000 0.782 63 L CB -0.551 41.486 42.059 -0.036 0.000 0.914 63 L HN 0.257 nan 8.230 nan 0.000 0.441 64 R N -0.236 120.248 120.500 -0.027 0.000 2.148 64 R HA -0.058 4.294 4.340 0.020 0.000 0.227 64 R C 1.889 178.172 176.300 -0.029 0.000 1.103 64 R CA 1.023 57.109 56.100 -0.023 0.000 0.983 64 R CB 0.040 30.331 30.300 -0.016 0.000 0.874 64 R HN 0.382 nan 8.270 nan 0.000 0.451 65 L N -0.737 120.466 121.223 -0.034 0.000 2.577 65 L HA 0.179 4.531 4.340 0.020 0.000 0.225 65 L C 0.267 177.104 176.870 -0.054 0.000 1.053 65 L CA -0.303 54.514 54.840 -0.038 0.000 0.866 65 L CB 0.191 42.230 42.059 -0.032 0.000 1.132 65 L HN 0.045 nan 8.230 nan 0.000 0.486 66 L N 3.652 124.839 121.223 -0.060 0.000 2.278 66 L HA 0.350 4.702 4.340 0.020 0.000 0.287 66 L C -2.133 174.686 176.870 -0.085 0.000 1.072 66 L CA -1.608 53.185 54.840 -0.078 0.000 0.819 66 L CB 0.389 42.401 42.059 -0.079 0.000 1.176 66 L HN -0.171 nan 8.230 nan 0.000 0.435 67 P HA 0.175 nan 4.420 nan 0.000 0.279 67 P C -1.012 176.210 177.300 -0.130 0.000 1.239 67 P CA -0.316 62.715 63.100 -0.115 0.000 0.789 67 P CB 1.018 32.635 31.700 -0.137 0.000 0.933 68 L N 2.088 123.241 121.223 -0.118 0.000 2.334 68 L HA 0.297 4.649 4.340 0.020 0.000 0.277 68 L C 1.046 177.827 176.870 -0.149 0.000 1.075 68 L CA -0.771 54.001 54.840 -0.114 0.000 0.804 68 L CB 0.582 42.591 42.059 -0.083 0.000 1.174 68 L HN 0.365 nan 8.230 nan 0.000 0.438 69 D N 1.133 121.445 120.400 -0.148 0.000 2.493 69 D HA -0.040 4.612 4.640 0.020 0.000 0.240 69 D C 0.924 177.123 176.300 -0.169 0.000 1.142 69 D CA 0.242 54.122 54.000 -0.199 0.000 0.872 69 D CB 1.439 42.156 40.800 -0.139 0.000 1.173 69 D HN 0.728 nan 8.370 nan 0.000 0.467 70 T N 0.964 115.390 114.554 -0.212 0.000 3.023 70 T HA -0.098 4.263 4.350 0.020 0.000 0.249 70 T C 1.511 176.219 174.700 0.012 0.000 1.050 70 T CA 0.046 62.091 62.100 -0.091 0.000 1.088 70 T CB -0.340 68.489 68.868 -0.066 0.000 0.946 70 T HN 0.477 nan 8.240 nan 0.000 0.480 71 Y N 1.391 121.726 120.300 0.058 0.000 2.496 71 Y HA 0.724 5.287 4.550 0.021 0.000 0.313 71 Y C 0.114 176.028 175.900 0.023 0.000 1.184 71 Y CA -2.424 55.700 58.100 0.039 0.000 1.275 71 Y CB -1.176 37.310 38.460 0.043 0.000 1.103 71 Y HN 0.160 nan 8.280 nan 0.000 0.513 72 V N 0.552 120.610 119.914 0.240 0.000 2.815 72 V HA 0.256 4.388 4.120 0.020 0.000 0.314 72 V C 0.918 177.062 176.094 0.083 0.000 1.064 72 V CA -0.603 61.799 62.300 0.170 0.000 0.952 72 V CB 2.167 34.064 31.823 0.124 0.000 1.020 72 V HN 0.321 nan 8.190 nan 0.000 0.439 73 E N 2.032 122.268 120.200 0.060 0.000 2.097 73 E HA -0.087 4.275 4.350 0.020 0.000 0.196 73 E C 0.387 176.998 176.600 0.020 0.000 1.000 73 E CA 1.481 57.901 56.400 0.035 0.000 0.804 73 E CB 0.109 29.824 29.700 0.025 0.000 0.740 73 E HN 0.523 nan 8.360 nan 0.000 0.454 74 S N -0.891 114.818 115.700 0.014 0.000 2.603 74 S HA 0.191 4.673 4.470 0.020 0.000 0.274 74 S C -2.455 172.140 174.600 -0.008 0.000 1.168 74 S CA -1.257 56.942 58.200 -0.002 0.000 0.963 74 S CB 1.599 64.793 63.200 -0.010 0.000 1.078 74 S HN -0.132 nan 8.310 nan 0.000 0.477 75 P HA 0.322 nan 4.420 nan 0.000 0.255 75 P C -0.145 177.131 177.300 -0.039 0.000 1.248 75 P CA 0.046 63.127 63.100 -0.032 0.000 0.807 75 P CB 0.199 31.870 31.700 -0.048 0.000 1.150 76 A N -0.067 122.731 122.820 -0.037 0.000 2.393 76 A HA 0.764 5.096 4.320 0.020 0.000 0.306 76 A C -0.972 176.591 177.584 -0.035 0.000 1.050 76 A CA -0.542 51.469 52.037 -0.044 0.000 0.724 76 A CB 1.873 20.841 19.000 -0.053 0.000 1.248 76 A HN 0.154 nan 8.150 nan 0.000 0.424 77 A N 1.081 123.894 122.820 -0.011 0.000 2.515 77 A HA 0.813 5.145 4.320 0.020 0.000 0.298 77 A C -0.376 177.281 177.584 0.122 0.000 1.059 77 A CA -0.025 52.027 52.037 0.026 0.000 0.698 77 A CB 1.223 20.259 19.000 0.059 0.000 1.289 77 A HN 2.252 nan 8.150 nan 0.000 0.404 78 V N -0.394 119.513 119.914 -0.012 0.000 3.158 78 V HA 0.793 4.925 4.120 0.020 0.000 0.315 78 V C 0.086 176.099 176.094 -0.136 0.000 1.148 78 V CA -1.080 61.161 62.300 -0.099 0.000 1.042 78 V CB 1.857 33.348 31.823 -0.554 0.000 1.101 78 V HN 1.059 nan 8.190 nan 0.000 0.448 79 M N 2.350 121.759 119.600 -0.319 0.000 2.144 79 M HA 0.416 4.908 4.480 0.020 0.000 0.356 79 M C -0.484 175.888 176.300 0.120 0.000 1.217 79 M CA -0.244 54.898 55.300 -0.263 0.000 1.087 79 M CB 0.821 33.085 32.600 -0.560 0.000 1.609 79 M HN 1.030 nan 8.290 nan 0.000 0.467 80 D N 3.706 124.141 120.400 0.059 0.000 2.372 80 D HA 0.257 4.909 4.640 0.020 0.000 0.243 80 D C -0.755 175.536 176.300 -0.014 0.000 1.121 80 D CA -0.217 53.834 54.000 0.085 0.000 0.898 80 D CB 0.788 41.606 40.800 0.030 0.000 1.202 80 D HN 0.456 nan 8.370 nan 0.000 0.428 81 L N 2.742 123.807 121.223 -0.264 0.000 2.514 81 L HA 0.080 4.432 4.340 0.020 0.000 0.280 81 L C 0.294 177.104 176.870 -0.100 0.000 1.223 81 L CA -0.033 54.516 54.840 -0.485 0.000 0.864 81 L CB 0.187 41.935 42.059 -0.518 0.000 1.118 81 L HN 0.273 nan 8.230 nan 0.000 0.494 82 V N 1.958 121.897 119.914 0.042 0.000 3.051 82 V HA 0.208 4.340 4.120 0.020 0.000 0.306 82 V C -1.603 174.487 176.094 -0.006 0.000 1.083 82 V CA -1.094 61.215 62.300 0.016 0.000 1.104 82 V CB 0.030 31.872 31.823 0.032 0.000 1.027 82 V HN 0.675 nan 8.190 nan 0.000 0.483 83 P HA -0.169 nan 4.420 nan 0.000 0.218 83 P C 1.970 179.268 177.300 -0.004 0.000 1.154 83 P CA 2.408 65.504 63.100 -0.005 0.000 0.872 83 P CB 0.016 31.719 31.700 0.006 0.000 0.790 84 S N -0.621 115.083 115.700 0.008 0.000 2.351 84 S HA -0.207 4.274 4.470 0.020 0.000 0.220 84 S C 1.644 176.246 174.600 0.003 0.000 1.035 84 S CA 1.743 59.949 58.200 0.010 0.000 1.031 84 S CB -1.296 61.917 63.200 0.022 0.000 0.928 84 S HN 0.271 nan 8.310 nan 0.000 0.433 85 D N 1.641 122.047 120.400 0.011 0.000 2.117 85 D HA -0.119 4.532 4.640 0.020 0.000 0.197 85 D C 1.912 178.176 176.300 -0.059 0.000 0.987 85 D CA 1.181 55.175 54.000 -0.009 0.000 0.829 85 D CB -0.295 40.519 40.800 0.024 0.000 0.961 85 D HN 0.619 nan 8.370 nan 0.000 0.460 86 K N 0.834 121.192 120.400 -0.071 0.000 2.442 86 K HA -0.092 4.240 4.320 0.020 0.000 0.198 86 K C 1.703 178.274 176.600 -0.049 0.000 1.042 86 K CA 0.839 57.080 56.287 -0.077 0.000 0.958 86 K CB 0.127 32.586 32.500 -0.068 0.000 0.766 86 K HN -0.068 nan 8.250 nan 0.000 0.474 87 E N 2.014 122.194 120.200 -0.034 0.000 2.318 87 E HA -0.033 4.329 4.350 0.020 0.000 0.193 87 E C 1.572 178.157 176.600 -0.025 0.000 0.998 87 E CA 0.773 57.159 56.400 -0.023 0.000 0.859 87 E CB 0.220 29.912 29.700 -0.013 0.000 0.812 87 E HN 0.308 nan 8.360 nan 0.000 0.492 88 K N -0.639 119.743 120.400 -0.030 0.000 2.404 88 K HA 0.065 4.397 4.320 0.020 0.000 0.194 88 K C 0.578 177.152 176.600 -0.043 0.000 1.023 88 K CA 0.698 56.967 56.287 -0.030 0.000 1.094 88 K CB 0.029 32.515 32.500 -0.024 0.000 0.841 88 K HN 0.237 nan 8.250 nan 0.000 0.523 89 G N 2.248 111.015 108.800 -0.055 0.000 2.198 89 G HA2 -0.272 3.700 3.960 0.020 0.000 0.260 89 G HA3 -0.272 3.700 3.960 0.020 0.000 0.260 89 G C -0.060 174.786 174.900 -0.090 0.000 1.025 89 G CA 0.254 45.314 45.100 -0.068 0.000 0.769 89 G HN 0.324 nan 8.290 nan 0.000 0.507 90 L N 0.219 121.381 121.223 -0.102 0.000 2.578 90 L HA 0.141 4.493 4.340 0.020 0.000 0.279 90 L C 1.005 177.763 176.870 -0.188 0.000 1.227 90 L CA 0.392 55.158 54.840 -0.123 0.000 0.900 90 L CB 0.488 42.481 42.059 -0.109 0.000 1.144 90 L HN 0.276 nan 8.230 nan 0.000 0.496 91 Q N 1.821 121.514 119.800 -0.180 0.000 2.227 91 Q HA 0.246 4.598 4.340 0.020 0.000 0.245 91 Q C -0.015 175.784 176.000 -0.334 0.000 0.926 91 Q CA -0.055 55.609 55.803 -0.231 0.000 0.895 91 Q CB 1.680 30.319 28.738 -0.165 0.000 1.230 91 Q HN 0.535 nan 8.270 nan 0.000 0.450 92 T N 1.703 115.968 114.554 -0.483 0.000 3.658 92 T HA 0.248 4.609 4.350 0.020 0.000 0.245 92 T C -1.786 172.549 174.700 -0.608 0.000 1.292 92 T CA -1.389 60.276 62.100 -0.725 0.000 1.598 92 T CB 0.304 68.278 68.868 -1.490 0.000 0.861 92 T HN 0.299 nan 8.240 nan 0.000 0.663 93 P HA -0.081 nan 4.420 nan 0.000 0.218 93 P C 1.595 178.773 177.300 -0.205 0.000 1.148 93 P CA 0.602 63.574 63.100 -0.213 0.000 0.822 93 P CB 0.270 31.882 31.700 -0.147 0.000 0.784 94 I N -1.510 118.895 120.570 -0.275 0.000 2.335 94 I HA -0.220 3.962 4.170 0.020 0.000 0.251 94 I C 1.936 177.771 176.117 -0.469 0.000 1.129 94 I CA 1.303 62.400 61.300 -0.339 0.000 1.402 94 I CB -0.339 37.452 38.000 -0.349 0.000 1.069 94 I HN -0.092 nan 8.210 nan 0.000 0.424 95 W N 1.375 122.385 121.300 -0.485 0.000 2.350 95 W HA -0.177 4.492 4.660 0.015 0.000 0.289 95 W C 2.446 178.859 176.519 -0.175 0.000 1.215 95 W CA 0.864 57.995 57.345 -0.356 0.000 1.236 95 W CB -0.989 28.385 29.460 -0.143 0.000 1.130 95 W HN 0.125 nan 8.180 nan 0.000 0.541 96 K N -0.271 120.173 120.400 0.074 0.000 2.148 96 K HA -0.175 4.157 4.320 0.020 0.000 0.204 96 K C 2.089 178.721 176.600 0.054 0.000 1.050 96 K CA 1.309 57.632 56.287 0.060 0.000 0.942 96 K CB -0.210 32.302 32.500 0.020 0.000 0.724 96 K HN -0.131 nan 8.250 nan 0.000 0.446 97 R N 0.752 121.257 120.500 0.009 0.000 2.075 97 R HA -0.084 4.268 4.340 0.020 0.000 0.232 97 R C 1.820 178.250 176.300 0.217 0.000 1.126 97 R CA 1.536 57.679 56.100 0.072 0.000 0.963 97 R CB -0.582 29.743 30.300 0.041 0.000 0.858 97 R HN 0.362 nan 8.270 nan 0.000 0.435 98 Y N 0.245 120.599 120.300 0.090 0.000 2.181 98 Y HA -0.186 4.371 4.550 0.012 0.000 0.288 98 Y C 2.249 178.171 175.900 0.037 0.000 1.146 98 Y CA 0.511 58.648 58.100 0.062 0.000 1.164 98 Y CB -0.017 38.483 38.460 0.067 0.000 0.982 98 Y HN 0.141 nan 8.280 nan 0.000 0.515 99 E N 0.280 120.605 120.200 0.209 0.000 2.085 99 E HA -0.162 4.200 4.350 0.020 0.000 0.194 99 E C 2.262 178.914 176.600 0.087 0.000 0.994 99 E CA 1.272 57.741 56.400 0.114 0.000 0.801 99 E CB -0.306 29.448 29.700 0.090 0.000 0.743 99 E HN 0.347 nan 8.360 nan 0.000 0.453 100 S N 1.119 116.873 115.700 0.091 0.000 2.356 100 S HA -0.090 4.392 4.470 0.020 0.000 0.223 100 S C 2.194 176.831 174.600 0.061 0.000 1.032 100 S CA 0.777 59.016 58.200 0.066 0.000 1.005 100 S CB -0.245 62.991 63.200 0.060 0.000 0.867 100 S HN 0.180 nan 8.310 nan 0.000 0.449 101 L N 0.932 122.205 121.223 0.084 0.000 2.083 101 L HA -0.065 4.287 4.340 0.020 0.000 0.209 101 L C 2.221 179.112 176.870 0.034 0.000 1.083 101 L CA 0.874 55.751 54.840 0.060 0.000 0.752 101 L CB -0.508 41.596 42.059 0.076 0.000 0.899 101 L HN 0.282 nan 8.230 nan 0.000 0.433 102 L N -0.777 120.469 121.223 0.039 0.000 2.056 102 L HA -0.233 4.119 4.340 0.020 0.000 0.207 102 L C 2.514 179.391 176.870 0.010 0.000 1.078 102 L CA 1.074 55.922 54.840 0.014 0.000 0.749 102 L CB -0.323 41.746 42.059 0.016 0.000 0.901 102 L HN 0.273 nan 8.230 nan 0.000 0.433 103 L N -0.225 121.010 121.223 0.020 0.000 2.017 103 L HA -0.239 4.113 4.340 0.020 0.000 0.208 103 L C 2.477 179.352 176.870 0.009 0.000 1.073 103 L CA 1.508 56.357 54.840 0.014 0.000 0.745 103 L CB -0.260 41.811 42.059 0.020 0.000 0.894 103 L HN 0.341 nan 8.230 nan 0.000 0.432 104 E N -0.438 119.770 120.200 0.013 0.000 2.333 104 E HA -0.158 4.204 4.350 0.020 0.000 0.198 104 E C 1.470 178.070 176.600 0.001 0.000 1.007 104 E CA 0.787 57.192 56.400 0.008 0.000 0.845 104 E CB -0.038 29.670 29.700 0.013 0.000 0.766 104 E HN 0.478 nan 8.360 nan 0.000 0.507 105 A N 1.008 123.827 122.820 -0.003 0.000 2.415 105 A HA 0.091 4.423 4.320 0.020 0.000 0.248 105 A C -0.268 177.306 177.584 -0.016 0.000 1.299 105 A CA -0.079 51.950 52.037 -0.013 0.000 0.899 105 A CB 0.073 19.061 19.000 -0.019 0.000 0.997 105 A HN 0.095 nan 8.150 nan 0.000 0.506 106 D N -2.323 118.071 120.400 -0.010 0.000 2.870 106 D HA -0.156 4.496 4.640 0.020 0.000 0.228 106 D C -0.267 176.025 176.300 -0.014 0.000 1.147 106 D CA 1.078 55.071 54.000 -0.012 0.000 0.757 106 D CB -1.969 38.822 40.800 -0.015 0.000 1.091 106 D HN 0.466 nan 8.370 nan 0.000 0.429 107 C N 0.834 120.127 119.300 -0.012 0.000 2.264 107 C HA 0.434 4.906 4.460 0.020 0.000 0.322 107 C C 1.342 176.329 174.990 -0.005 0.000 1.210 107 C CA -0.677 58.332 59.018 -0.014 0.000 1.539 107 C CB 0.227 27.954 27.740 -0.020 0.000 2.167 107 C HN 0.152 nan 8.230 nan 0.000 0.463 108 K N 2.485 122.883 120.400 -0.004 0.000 2.444 108 K HA 0.128 4.460 4.320 0.020 0.000 0.193 108 K C 0.991 177.592 176.600 0.002 0.000 1.024 108 K CA 0.480 56.768 56.287 0.002 0.000 1.077 108 K CB 0.005 32.506 32.500 0.002 0.000 0.833 108 K HN 0.570 nan 8.250 nan 0.000 0.517 109 K N 0.507 120.906 120.400 -0.002 0.000 2.276 109 K HA 0.053 4.385 4.320 0.020 0.000 0.259 109 K C 0.447 177.046 176.600 -0.002 0.000 1.001 109 K CA 0.070 56.356 56.287 -0.002 0.000 0.927 109 K CB 0.675 33.171 32.500 -0.007 0.000 0.969 109 K HN -0.070 nan 8.250 nan 0.000 0.490 110 T N 0.612 115.163 114.554 -0.005 0.000 2.934 110 T HA 0.400 4.762 4.350 0.020 0.000 0.283 110 T C 0.208 174.892 174.700 -0.028 0.000 1.005 110 T CA -0.791 61.304 62.100 -0.008 0.000 1.041 110 T CB 0.435 69.300 68.868 -0.005 0.000 1.042 110 T HN 0.311 nan 8.240 nan 0.000 0.505 111 L N 3.878 125.072 121.223 -0.049 0.000 2.490 111 L HA 0.263 4.614 4.340 0.020 0.000 0.274 111 L C 0.772 177.573 176.870 -0.115 0.000 1.201 111 L CA -0.076 54.704 54.840 -0.099 0.000 0.869 111 L CB 0.450 42.397 42.059 -0.187 0.000 1.123 111 L HN 0.640 nan 8.230 nan 0.000 0.484 112 M N 4.251 123.795 119.600 -0.093 0.000 2.180 112 M HA 0.244 4.736 4.480 0.020 0.000 0.358 112 M C -0.782 175.453 176.300 -0.108 0.000 1.233 112 M CA -0.150 55.108 55.300 -0.070 0.000 1.114 112 M CB 0.462 33.046 32.600 -0.027 0.000 1.594 112 M HN 0.418 nan 8.290 nan 0.000 0.467 113 K N 6.590 126.927 120.400 -0.106 0.000 2.316 113 K HA 0.495 4.827 4.320 0.020 0.000 0.267 113 K C -1.395 175.194 176.600 -0.018 0.000 1.025 113 K CA -0.380 55.830 56.287 -0.129 0.000 0.896 113 K CB 1.062 33.465 32.500 -0.161 0.000 1.124 113 K HN 0.682 nan 8.250 nan 0.000 0.451 114 L N 2.289 123.542 121.223 0.051 0.000 2.322 114 L HA 0.285 4.637 4.340 0.020 0.000 0.279 114 L C 0.440 177.361 176.870 0.085 0.000 1.036 114 L CA -1.023 53.882 54.840 0.108 0.000 0.807 114 L CB 1.134 43.327 42.059 0.223 0.000 1.226 114 L HN 0.596 nan 8.230 nan 0.000 0.433 115 E N 2.906 123.141 120.200 0.060 0.000 2.442 115 E HA -0.049 4.313 4.350 0.020 0.000 0.262 115 E C 1.124 177.704 176.600 -0.033 0.000 1.004 115 E CA 0.133 56.541 56.400 0.012 0.000 0.928 115 E CB 0.640 30.360 29.700 0.034 0.000 0.937 115 E HN 0.468 nan 8.360 nan 0.000 0.446 116 R N 2.905 123.291 120.500 -0.189 0.000 2.162 116 R HA -0.242 4.110 4.340 0.020 0.000 0.245 116 R C 1.509 177.514 176.300 -0.492 0.000 1.129 116 R CA 2.420 58.254 56.100 -0.443 0.000 0.940 116 R CB -0.500 29.391 30.300 -0.682 0.000 0.875 116 R HN 0.710 nan 8.270 nan 0.000 0.437 117 F N 0.808 120.704 119.950 -0.089 0.000 2.407 117 F HA -0.007 4.532 4.527 0.020 0.000 0.299 117 F C 2.298 178.157 175.800 0.098 0.000 1.097 117 F CA 0.828 58.847 58.000 0.032 0.000 1.422 117 F CB -0.369 38.683 39.000 0.087 0.000 1.067 117 F HN 0.171 nan 8.300 nan 0.000 0.539 118 E N -0.558 119.773 120.200 0.218 0.000 2.072 118 E HA -0.210 4.152 4.350 0.020 0.000 0.191 118 E C 2.066 178.778 176.600 0.187 0.000 0.985 118 E CA 1.064 57.571 56.400 0.179 0.000 0.801 118 E CB -0.441 29.338 29.700 0.131 0.000 0.750 118 E HN 0.365 nan 8.360 nan 0.000 0.452 119 F N 0.803 120.780 119.950 0.044 0.000 2.095 119 F HA -0.253 4.285 4.527 0.017 0.000 0.298 119 F C 1.935 177.884 175.800 0.248 0.000 1.104 119 F CA 1.589 59.639 58.000 0.082 0.000 1.232 119 F CB -0.275 38.727 39.000 0.003 0.000 0.987 119 F HN 0.056 nan 8.300 nan 0.000 0.475 120 Y N -0.480 120.043 120.300 0.373 0.000 2.224 120 Y HA -0.273 4.288 4.550 0.018 0.000 0.289 120 Y C 2.495 178.480 175.900 0.141 0.000 1.146 120 Y CA 0.778 59.044 58.100 0.276 0.000 1.182 120 Y CB -0.320 38.304 38.460 0.273 0.000 0.983 120 Y HN 0.098 nan 8.280 nan 0.000 0.524 121 E N 0.482 120.854 120.200 0.286 0.000 2.077 121 E HA -0.172 4.190 4.350 0.020 0.000 0.193 121 E C 2.201 178.847 176.600 0.077 0.000 0.989 121 E CA 1.002 57.495 56.400 0.153 0.000 0.800 121 E CB 0.016 29.793 29.700 0.128 0.000 0.746 121 E HN 0.096 nan 8.360 nan 0.000 0.452 122 R N -0.124 120.390 120.500 0.023 0.000 2.073 122 R HA -0.041 4.311 4.340 0.020 0.000 0.234 122 R C 2.255 178.512 176.300 -0.072 0.000 1.134 122 R CA 1.233 57.294 56.100 -0.065 0.000 0.952 122 R CB -0.926 29.264 30.300 -0.183 0.000 0.850 122 R HN 0.277 nan 8.270 nan 0.000 0.433 123 A N 1.514 124.294 122.820 -0.065 0.000 1.940 123 A HA -0.182 4.150 4.320 0.020 0.000 0.219 123 A C 2.054 179.681 177.584 0.071 0.000 1.176 123 A CA 1.527 53.579 52.037 0.025 0.000 0.631 123 A CB -0.317 18.854 19.000 0.284 0.000 0.814 123 A HN 0.263 nan 8.150 nan 0.000 0.446 124 K N -0.411 120.035 120.400 0.077 0.000 2.211 124 K HA -0.071 4.261 4.320 0.020 0.000 0.203 124 K C 1.343 177.954 176.600 0.019 0.000 1.050 124 K CA 1.314 57.629 56.287 0.047 0.000 0.945 124 K CB -0.068 32.458 32.500 0.044 0.000 0.732 124 K HN 0.413 nan 8.250 nan 0.000 0.451 125 K N 0.295 120.705 120.400 0.015 0.000 2.374 125 K HA 0.169 4.500 4.320 0.020 0.000 0.196 125 K C 0.225 176.833 176.600 0.014 0.000 1.023 125 K CA -0.320 55.972 56.287 0.008 0.000 1.103 125 K CB 0.834 33.340 32.500 0.009 0.000 0.848 125 K HN 0.041 nan 8.250 nan 0.000 0.528 126 A N 0.581 123.410 122.820 0.014 0.000 2.366 126 A HA 0.087 4.419 4.320 0.020 0.000 0.249 126 A C 0.616 178.237 177.584 0.062 0.000 1.084 126 A CA -0.287 51.772 52.037 0.037 0.000 0.794 126 A CB 0.049 19.059 19.000 0.016 0.000 1.034 126 A HN 0.327 nan 8.150 nan 0.000 0.491 127 F N 1.154 121.083 119.950 -0.034 0.000 2.206 127 F HA 0.314 4.852 4.527 0.017 0.000 0.298 127 F C 0.999 176.780 175.800 -0.032 0.000 1.090 127 F CA 1.603 59.581 58.000 -0.037 0.000 1.323 127 F CB 0.071 39.041 39.000 -0.051 0.000 1.028 127 F HN 0.749 nan 8.300 nan 0.000 0.492 128 A N -0.651 122.267 122.820 0.164 0.000 2.610 128 A HA 0.641 4.973 4.320 0.020 0.000 0.291 128 A C -1.787 175.835 177.584 0.064 0.000 1.086 128 A CA -0.557 51.533 52.037 0.087 0.000 0.677 128 A CB 1.191 20.306 19.000 0.192 0.000 1.278 128 A HN -0.127 nan 8.150 nan 0.000 0.414 129 V N 0.932 120.876 119.914 0.049 0.000 2.531 129 V HA 0.488 4.620 4.120 0.020 0.000 0.301 129 V C -0.674 175.443 176.094 0.038 0.000 1.034 129 V CA -0.551 61.773 62.300 0.039 0.000 0.865 129 V CB 1.685 33.562 31.823 0.090 0.000 0.995 129 V HN 0.731 nan 8.190 nan 0.000 0.424 130 V N 4.338 124.260 119.914 0.013 0.000 2.333 130 V HA 0.589 4.721 4.120 0.020 0.000 0.274 130 V C 0.667 176.773 176.094 0.020 0.000 1.028 130 V CA -0.526 61.787 62.300 0.021 0.000 0.851 130 V CB 1.433 33.263 31.823 0.011 0.000 1.000 130 V HN 0.963 nan 8.190 nan 0.000 0.456 131 A N 4.477 127.324 122.820 0.045 0.000 2.350 131 A HA 0.614 4.946 4.320 0.020 0.000 0.293 131 A C 0.704 178.317 177.584 0.048 0.000 1.231 131 A CA 0.021 52.094 52.037 0.060 0.000 0.883 131 A CB 0.045 19.091 19.000 0.076 0.000 1.133 131 A HN 0.923 nan 8.150 nan 0.000 0.533 132 T N -0.423 114.159 114.554 0.045 0.000 2.922 132 T HA 0.610 4.971 4.350 0.020 0.000 0.281 132 T C 0.901 175.631 174.700 0.050 0.000 1.005 132 T CA 0.026 62.151 62.100 0.043 0.000 0.982 132 T CB 1.606 70.497 68.868 0.039 0.000 1.158 132 T HN 0.747 nan 8.240 nan 0.000 0.566 133 G N -0.470 108.358 108.800 0.046 0.000 3.284 133 G HA2 0.225 4.197 3.960 0.020 0.000 0.236 133 G HA3 0.225 4.197 3.960 0.020 0.000 0.236 133 G C 0.247 175.176 174.900 0.047 0.000 1.158 133 G CA -0.314 44.813 45.100 0.044 0.000 0.774 133 G HN 0.796 nan 8.290 nan 0.000 0.545 134 E N 0.715 120.949 120.200 0.057 0.000 2.493 134 E HA 0.091 4.453 4.350 0.020 0.000 0.255 134 E C 1.412 178.046 176.600 0.057 0.000 0.999 134 E CA 0.062 56.501 56.400 0.066 0.000 0.934 134 E CB 0.389 30.145 29.700 0.093 0.000 0.940 134 E HN 0.012 nan 8.360 nan 0.000 0.473 135 M N 2.878 122.504 119.600 0.043 0.000 2.465 135 M HA 0.250 4.742 4.480 0.020 0.000 0.249 135 M C 0.409 176.722 176.300 0.022 0.000 1.130 135 M CA 0.041 55.359 55.300 0.029 0.000 1.067 135 M CB -0.883 31.729 32.600 0.020 0.000 1.394 135 M HN 0.500 nan 8.290 nan 0.000 0.483 136 A N 1.780 124.617 122.820 0.028 0.000 2.511 136 A HA 0.318 4.650 4.320 0.020 0.000 0.242 136 A C 0.019 177.616 177.584 0.021 0.000 1.069 136 A CA -0.312 51.732 52.037 0.011 0.000 0.763 136 A CB -0.071 18.932 19.000 0.005 0.000 1.001 136 A HN 0.254 nan 8.150 nan 0.000 0.498 137 L N 2.161 123.389 121.223 0.009 0.000 2.426 137 L HA 0.233 4.585 4.340 0.020 0.000 0.271 137 L C 0.284 177.232 176.870 0.131 0.000 1.169 137 L CA 0.890 55.742 54.840 0.020 0.000 0.836 137 L CB -0.751 41.353 42.059 0.075 0.000 1.112 137 L HN 0.722 nan 8.230 nan 0.000 0.465 138 Y N 0.525 120.838 120.300 0.022 0.000 3.825 138 Y HA -0.242 4.319 4.550 0.019 0.000 0.221 138 Y C 1.625 177.673 175.900 0.247 0.000 1.195 138 Y CA 0.727 58.890 58.100 0.104 0.000 1.699 138 Y CB -1.733 36.789 38.460 0.103 0.000 1.531 138 Y HN 0.773 nan 8.280 nan 0.000 0.640 139 G N -0.258 108.694 108.800 0.252 0.000 2.813 139 G HA2 -0.077 3.895 3.960 0.020 0.000 0.209 139 G HA3 -0.077 3.895 3.960 0.020 0.000 0.209 139 G C 0.624 175.737 174.900 0.355 0.000 1.150 139 G CA -0.042 45.266 45.100 0.346 0.000 0.785 139 G HN 0.347 nan 8.290 nan 0.000 0.535 140 N N 0.483 119.285 118.700 0.169 0.000 2.412 140 N HA 0.176 4.928 4.740 0.020 0.000 0.254 140 N C -0.775 174.821 175.510 0.144 0.000 1.232 140 N CA 0.430 53.514 53.050 0.057 0.000 0.880 140 N CB 1.935 40.355 38.487 -0.112 0.000 1.076 140 N HN 0.233 nan 8.380 nan 0.000 0.458 141 I N 1.698 122.337 120.570 0.115 0.000 2.722 141 I HA 0.413 4.595 4.170 0.020 0.000 0.295 141 I C -1.307 174.844 176.117 0.056 0.000 1.161 141 I CA -0.784 60.562 61.300 0.077 0.000 1.032 141 I CB 1.674 39.545 38.000 -0.216 0.000 1.244 141 I HN 0.346 nan 8.210 nan 0.000 0.421 142 I N 7.426 128.030 120.570 0.058 0.000 2.441 142 I HA 0.441 4.623 4.170 0.020 0.000 0.295 142 I C -0.972 175.108 176.117 -0.062 0.000 0.994 142 I CA -0.704 60.566 61.300 -0.051 0.000 1.144 142 I CB 1.830 39.737 38.000 -0.155 0.000 1.314 142 I HN 0.362 nan 8.210 nan 0.000 0.445 143 L N 5.917 127.098 121.223 -0.071 0.000 2.365 143 L HA 0.528 4.880 4.340 0.020 0.000 0.273 143 L C -0.360 176.474 176.870 -0.059 0.000 1.000 143 L CA -0.745 54.054 54.840 -0.069 0.000 0.819 143 L CB 2.042 44.054 42.059 -0.078 0.000 1.284 143 L HN 0.492 nan 8.230 nan 0.000 0.418 144 K N 3.442 123.810 120.400 -0.054 0.000 2.293 144 K HA 0.280 4.612 4.320 0.020 0.000 0.267 144 K C -0.529 176.037 176.600 -0.056 0.000 1.010 144 K CA -0.710 55.553 56.287 -0.041 0.000 0.875 144 K CB 1.318 33.803 32.500 -0.025 0.000 1.106 144 K HN 0.434 nan 8.250 nan 0.000 0.450 145 K N 2.628 122.994 120.400 -0.056 0.000 2.401 145 K HA 0.117 4.449 4.320 0.020 0.000 0.278 145 K C 0.083 176.620 176.600 -0.105 0.000 1.018 145 K CA -0.004 56.229 56.287 -0.089 0.000 0.981 145 K CB 0.717 33.156 32.500 -0.101 0.000 0.933 145 K HN 0.790 nan 8.250 nan 0.000 0.477 146 G N 1.399 110.063 108.800 -0.227 0.000 2.782 146 G HA2 0.217 4.189 3.960 0.020 0.000 0.201 146 G HA3 0.217 4.189 3.960 0.020 0.000 0.201 146 G C -0.798 173.682 174.900 -0.700 0.000 1.374 146 G CA -0.404 44.409 45.100 -0.478 0.000 1.039 146 G HN 0.580 nan 8.290 nan 0.000 0.576 147 T N -0.897 113.222 114.554 -0.725 0.000 2.918 147 T HA 0.498 4.860 4.350 0.020 0.000 0.286 147 T C -1.171 173.377 174.700 -0.254 0.000 1.026 147 T CA -0.444 61.360 62.100 -0.492 0.000 1.031 147 T CB 1.289 69.896 68.868 -0.436 0.000 1.046 147 T HN 0.288 nan 8.240 nan 0.000 0.479 148 L N 4.679 125.803 121.223 -0.165 0.000 2.426 148 L HA 0.521 4.873 4.340 0.020 0.000 0.255 148 L C -0.967 175.858 176.870 -0.075 0.000 1.080 148 L CA -0.101 54.674 54.840 -0.109 0.000 0.960 148 L CB -0.069 41.936 42.059 -0.090 0.000 1.326 148 L HN 0.601 nan 8.230 nan 0.000 0.441 149 D N 0.000 120.364 120.400 -0.059 0.000 6.856 149 D HA 0.000 4.652 4.640 0.020 0.000 0.175 149 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 149 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683