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 2p2c_1_P DATA FIRST_RESID 9 DATA SEQUENCE HHGSDLGKKL LEAARAGQDD EVRILMANGA DVNATDWLGH TPLHLAAKTG DATA SEQUENCE HLEIVEVLLK YGADVNAWDN YGATPLHLAA DNGHLEIVEV LLKHGADVNA DATA SEQUENCE KDYEGFTPLH LAAYDGHLEI VEVLLKYGAD VNAQDKFGKT AFDISIDNGN DATA SEQUENCE EDLAEILQ 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 174.932 175.328 -0.659 0.000 0.993 9 H CA 0.000 55.836 56.048 -0.353 0.000 1.023 9 H CB 0.000 29.608 29.762 -0.257 0.000 1.292 10 H N 2.149 121.247 119.070 0.047 0.000 3.240 10 H HA 0.455 5.008 4.556 -0.004 0.000 0.326 10 H C 0.569 175.889 175.328 -0.013 0.000 1.015 10 H CA -0.137 55.895 56.048 -0.026 0.000 1.504 10 H CB 1.709 31.462 29.762 -0.014 0.000 1.754 10 H HN 1.137 nan 8.280 nan 0.000 0.505 11 G N 2.446 111.286 108.800 0.067 0.000 2.515 11 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.208 11 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.208 11 G C 0.362 175.280 174.900 0.029 0.000 0.737 11 G CA 0.495 45.618 45.100 0.039 0.000 0.987 11 G HN 0.917 nan 8.290 nan 0.000 0.307 12 S N -0.134 115.575 115.700 0.015 0.000 3.749 12 S HA -0.224 4.243 4.470 -0.004 0.000 0.348 12 S C 0.679 175.290 174.600 0.019 0.000 1.045 12 S CA 1.444 59.651 58.200 0.012 0.000 1.051 12 S CB -1.350 61.855 63.200 0.008 0.000 0.898 12 S HN 1.809 nan 8.310 nan 0.000 0.472 13 D N -0.212 120.203 120.400 0.024 0.000 2.505 13 D HA 0.105 4.742 4.640 -0.004 0.000 0.229 13 D C 1.280 177.595 176.300 0.025 0.000 1.215 13 D CA 0.242 54.261 54.000 0.031 0.000 0.880 13 D CB 0.187 41.007 40.800 0.033 0.000 1.228 13 D HN 0.129 nan 8.370 nan 0.000 0.497 14 L N 3.164 124.404 121.223 0.028 0.000 1.921 14 L HA 0.073 4.410 4.340 -0.004 0.000 0.219 14 L C 2.226 179.104 176.870 0.013 0.000 1.081 14 L CA 2.496 57.348 54.840 0.020 0.000 0.771 14 L CB -1.384 40.690 42.059 0.026 0.000 0.888 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 G N -1.170 107.641 108.800 0.017 0.000 2.708 15 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.210 15 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.210 15 G C 1.413 176.323 174.900 0.018 0.000 1.141 15 G CA 0.266 45.374 45.100 0.015 0.000 0.788 15 G HN 0.289 nan 8.290 nan 0.000 0.531 16 K N 0.600 121.011 120.400 0.019 0.000 2.166 16 K HA 0.105 4.422 4.320 -0.004 0.000 0.201 16 K C 2.287 178.894 176.600 0.013 0.000 1.052 16 K CA 0.553 56.853 56.287 0.021 0.000 0.969 16 K CB -0.148 32.365 32.500 0.022 0.000 0.761 16 K HN 0.235 nan 8.250 nan 0.000 0.459 17 K N 1.002 121.405 120.400 0.006 0.000 2.211 17 K HA -0.090 4.227 4.320 -0.004 0.000 0.203 17 K C 2.003 178.599 176.600 -0.007 0.000 1.050 17 K CA 0.528 56.815 56.287 -0.001 0.000 0.945 17 K CB -0.171 32.328 32.500 -0.003 0.000 0.732 17 K HN -0.062 nan 8.250 nan 0.000 0.451 18 L N 1.116 122.334 121.223 -0.008 0.000 1.943 18 L HA -0.205 4.132 4.340 -0.004 0.000 0.215 18 L C 1.762 178.625 176.870 -0.011 0.000 1.074 18 L CA 1.662 56.492 54.840 -0.017 0.000 0.759 18 L CB -0.696 41.353 42.059 -0.017 0.000 0.888 18 L HN 0.005 nan 8.230 nan 0.000 0.433 19 L N 0.179 121.405 121.223 0.004 0.000 2.085 19 L HA -0.306 4.031 4.340 -0.004 0.000 0.218 19 L C 2.485 179.352 176.870 -0.005 0.000 1.080 19 L CA 1.926 56.772 54.840 0.010 0.000 0.776 19 L CB -1.168 40.912 42.059 0.034 0.000 0.891 19 L HN 0.450 nan 8.230 nan 0.000 0.437 20 E N -0.848 119.350 120.200 -0.003 0.000 2.000 20 E HA -0.227 4.120 4.350 -0.004 0.000 0.199 20 E C 2.022 178.607 176.600 -0.025 0.000 1.011 20 E CA 1.304 57.699 56.400 -0.010 0.000 0.836 20 E CB -0.355 29.341 29.700 -0.006 0.000 0.778 20 E HN 0.497 nan 8.360 nan 0.000 0.462 21 A N 0.448 123.254 122.820 -0.024 0.000 2.248 21 A HA 0.060 4.377 4.320 -0.004 0.000 0.210 21 A C 1.869 179.425 177.584 -0.048 0.000 1.174 21 A CA 1.237 53.257 52.037 -0.028 0.000 0.750 21 A CB -0.348 18.641 19.000 -0.019 0.000 0.780 21 A HN 0.301 nan 8.150 nan 0.000 0.478 22 A N -0.353 122.429 122.820 -0.063 0.000 1.942 22 A HA 0.135 4.452 4.320 -0.004 0.000 0.209 22 A C 2.120 179.594 177.584 -0.183 0.000 1.214 22 A CA 0.892 52.873 52.037 -0.093 0.000 0.686 22 A CB -0.250 18.719 19.000 -0.052 0.000 0.871 22 A HN 0.471 nan 8.150 nan 0.000 0.460 23 R N -0.170 120.246 120.500 -0.140 0.000 2.119 23 R HA 0.096 4.433 4.340 -0.004 0.000 0.222 23 R C 1.866 178.052 176.300 -0.190 0.000 1.088 23 R CA 1.146 57.146 56.100 -0.166 0.000 0.984 23 R CB -0.209 30.038 30.300 -0.089 0.000 0.884 23 R HN 0.371 nan 8.270 nan 0.000 0.447 24 A N 0.461 123.208 122.820 -0.121 0.000 2.206 24 A HA 0.161 4.479 4.320 -0.004 0.000 0.211 24 A C 1.148 178.695 177.584 -0.062 0.000 1.158 24 A CA 0.599 52.599 52.037 -0.062 0.000 0.761 24 A CB -0.458 18.528 19.000 -0.024 0.000 0.801 24 A HN 0.511 nan 8.150 nan 0.000 0.473 25 G N -0.211 108.456 108.800 -0.222 0.000 2.396 25 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.288 25 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.288 25 G C -0.005 174.999 174.900 0.174 0.000 0.926 25 G CA 0.737 45.720 45.100 -0.195 0.000 1.211 25 G HN 0.723 nan 8.290 nan 0.000 0.496 26 Q N 0.137 119.979 119.800 0.070 0.000 2.462 26 Q HA 0.283 4.621 4.340 -0.004 0.000 0.247 26 Q C 1.053 177.082 176.000 0.048 0.000 1.044 26 Q CA -0.772 55.072 55.803 0.067 0.000 0.803 26 Q CB 0.529 29.288 28.738 0.035 0.000 1.190 26 Q HN 0.425 nan 8.270 nan 0.000 0.507 27 D N 2.391 122.829 120.400 0.062 0.000 2.747 27 D HA -0.340 4.297 4.640 -0.004 0.000 0.232 27 D C 1.035 177.346 176.300 0.018 0.000 1.154 27 D CA 1.584 55.608 54.000 0.040 0.000 0.994 27 D CB -0.128 40.693 40.800 0.034 0.000 1.368 27 D HN 0.665 nan 8.370 nan 0.000 0.520 28 D N 0.279 120.689 120.400 0.015 0.000 2.345 28 D HA -0.224 4.413 4.640 -0.004 0.000 0.190 28 D C 1.658 177.958 176.300 -0.001 0.000 1.024 28 D CA 1.611 55.616 54.000 0.008 0.000 0.893 28 D CB -0.056 40.749 40.800 0.009 0.000 0.907 28 D HN 0.196 nan 8.370 nan 0.000 0.452 29 E N -0.629 119.571 120.200 -0.000 0.000 2.347 29 E HA -0.049 4.299 4.350 -0.004 0.000 0.196 29 E C 2.102 178.687 176.600 -0.024 0.000 1.008 29 E CA 0.095 56.490 56.400 -0.009 0.000 0.852 29 E CB 0.062 29.759 29.700 -0.004 0.000 0.783 29 E HN 0.269 nan 8.360 nan 0.000 0.505 30 V N 0.143 120.040 119.914 -0.027 0.000 2.825 30 V HA -0.039 4.079 4.120 -0.004 0.000 0.246 30 V C 1.993 178.033 176.094 -0.090 0.000 1.068 30 V CA 0.947 63.216 62.300 -0.052 0.000 1.088 30 V CB -0.250 31.551 31.823 -0.037 0.000 0.733 30 V HN 0.126 nan 8.190 nan 0.000 0.468 31 R N 0.323 120.785 120.500 -0.063 0.000 2.070 31 R HA -0.087 4.250 4.340 -0.004 0.000 0.233 31 R C 2.291 178.534 176.300 -0.096 0.000 1.137 31 R CA 1.869 57.923 56.100 -0.076 0.000 0.945 31 R CB -0.519 29.774 30.300 -0.012 0.000 0.845 31 R HN 0.375 nan 8.270 nan 0.000 0.430 32 I N 1.131 121.670 120.570 -0.052 0.000 2.091 32 I HA -0.363 3.805 4.170 -0.004 0.000 0.239 32 I C 2.385 178.464 176.117 -0.062 0.000 1.061 32 I CA 1.592 62.869 61.300 -0.040 0.000 1.317 32 I CB -0.430 37.557 38.000 -0.021 0.000 1.031 32 I HN 0.158 nan 8.210 nan 0.000 0.401 33 L N -0.658 120.523 121.223 -0.071 0.000 2.081 33 L HA -0.282 4.055 4.340 -0.004 0.000 0.212 33 L C 2.665 179.460 176.870 -0.125 0.000 1.080 33 L CA 1.169 55.964 54.840 -0.075 0.000 0.754 33 L CB -0.456 41.564 42.059 -0.064 0.000 0.893 33 L HN 0.329 nan 8.230 nan 0.000 0.433 34 M N -0.631 118.827 119.600 -0.236 0.000 2.117 34 M HA -0.136 4.341 4.480 -0.004 0.000 0.262 34 M C 2.571 178.682 176.300 -0.316 0.000 1.065 34 M CA 1.945 56.964 55.300 -0.469 0.000 1.114 34 M CB -1.498 30.489 32.600 -1.022 0.000 1.361 34 M HN 0.274 nan 8.290 nan 0.000 0.408 35 A N 0.236 122.957 122.820 -0.164 0.000 1.940 35 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 35 A C 1.934 179.537 177.584 0.031 0.000 1.176 35 A CA 1.719 53.767 52.037 0.018 0.000 0.631 35 A CB -1.026 17.992 19.000 0.030 0.000 0.814 35 A HN 0.670 nan 8.150 nan 0.000 0.446 36 N N -0.525 118.171 118.700 -0.005 0.000 2.515 36 N HA 0.131 4.868 4.740 -0.004 0.000 0.191 36 N C 0.767 176.289 175.510 0.019 0.000 1.182 36 N CA 0.530 53.586 53.050 0.010 0.000 0.879 36 N CB -0.020 38.467 38.487 0.000 0.000 0.984 36 N HN 0.649 nan 8.380 nan 0.000 0.453 37 G N 0.955 109.770 108.800 0.025 0.000 2.212 37 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.255 37 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.255 37 G C 0.124 175.038 174.900 0.024 0.000 1.062 37 G CA 0.077 45.204 45.100 0.045 0.000 0.815 37 G HN 0.473 nan 8.290 nan 0.000 0.497 38 A N 0.056 122.870 122.820 -0.010 0.000 2.477 38 A HA 0.476 4.794 4.320 -0.004 0.000 0.246 38 A C 0.750 178.338 177.584 0.008 0.000 1.078 38 A CA 0.358 52.389 52.037 -0.010 0.000 0.770 38 A CB 0.409 19.386 19.000 -0.039 0.000 1.011 38 A HN 0.525 nan 8.150 nan 0.000 0.494 39 D N 2.874 123.286 120.400 0.021 0.000 2.359 39 D HA -0.036 4.601 4.640 -0.004 0.000 0.273 39 D C 0.751 177.071 176.300 0.033 0.000 1.362 39 D CA 0.264 54.285 54.000 0.034 0.000 1.010 39 D CB 0.656 41.477 40.800 0.033 0.000 1.090 39 D HN 0.235 nan 8.370 nan 0.000 0.521 40 V N 4.294 124.233 119.914 0.042 0.000 3.535 40 V HA -0.066 4.051 4.120 -0.004 0.000 0.276 40 V C 0.531 176.658 176.094 0.056 0.000 1.227 40 V CA 0.943 63.269 62.300 0.044 0.000 1.209 40 V CB -1.229 30.637 31.823 0.072 0.000 0.969 40 V HN 0.465 nan 8.190 nan 0.000 0.469 41 N N 0.183 118.916 118.700 0.056 0.000 2.387 41 N HA 0.451 5.189 4.740 -0.004 0.000 0.259 41 N C 0.145 175.693 175.510 0.064 0.000 1.369 41 N CA 0.182 53.273 53.050 0.067 0.000 0.867 41 N CB 0.801 39.328 38.487 0.066 0.000 1.341 41 N HN 0.477 nan 8.380 nan 0.000 0.495 42 A N 0.587 123.440 122.820 0.055 0.000 2.346 42 A HA 0.555 4.872 4.320 -0.004 0.000 0.252 42 A C 0.578 178.198 177.584 0.060 0.000 1.089 42 A CA 0.180 52.247 52.037 0.050 0.000 0.797 42 A CB 0.265 19.290 19.000 0.042 0.000 1.047 42 A HN 0.222 nan 8.150 nan 0.000 0.494 43 T N -1.064 113.520 114.554 0.051 0.000 2.896 43 T HA 0.650 4.998 4.350 -0.004 0.000 0.297 43 T C -1.038 173.697 174.700 0.058 0.000 1.108 43 T CA -0.822 61.304 62.100 0.043 0.000 1.004 43 T CB 1.591 70.465 68.868 0.010 0.000 1.159 43 T HN 0.601 nan 8.240 nan 0.000 0.499 44 D N 0.313 120.748 120.400 0.060 0.000 2.549 44 D HA 0.222 4.859 4.640 -0.004 0.000 0.270 44 D C 1.106 177.485 176.300 0.133 0.000 1.181 44 D CA -1.132 52.959 54.000 0.151 0.000 1.070 44 D CB 0.145 41.095 40.800 0.250 0.000 1.154 44 D HN 0.909 nan 8.370 nan 0.000 0.602 45 W N -0.339 120.937 121.300 -0.041 0.000 2.480 45 W HA -0.011 4.647 4.660 -0.003 0.000 0.257 45 W C 0.294 176.753 176.519 -0.100 0.000 1.235 45 W CA 0.456 57.766 57.345 -0.059 0.000 1.218 45 W CB -0.238 29.196 29.460 -0.044 0.000 1.131 45 W HN 0.132 nan 8.180 nan 0.000 0.606 46 L N 1.059 121.917 121.223 -0.607 0.000 2.664 46 L HA 0.418 4.756 4.340 -0.004 0.000 0.233 46 L C 1.958 178.448 176.870 -0.634 0.000 1.113 46 L CA 0.572 54.929 54.840 -0.805 0.000 0.896 46 L CB -0.362 41.125 42.059 -0.953 0.000 1.163 46 L HN 0.344 nan 8.230 nan 0.000 0.497 47 G N -0.530 108.035 108.800 -0.391 0.000 2.194 47 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.236 47 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.236 47 G C 0.138 174.815 174.900 -0.372 0.000 0.987 47 G CA -0.111 44.774 45.100 -0.357 0.000 0.635 47 G HN 0.460 nan 8.290 nan 0.000 0.520 48 H N 1.616 120.473 119.070 -0.356 0.000 2.929 48 H HA 0.472 5.025 4.556 -0.005 0.000 0.358 48 H C 1.215 176.499 175.328 -0.072 0.000 1.111 48 H CA 1.494 57.339 56.048 -0.338 0.000 1.409 48 H CB 0.736 30.349 29.762 -0.247 0.000 1.373 48 H HN 0.466 nan 8.280 nan 0.000 0.610 49 T N -0.494 114.217 114.554 0.262 0.000 2.942 49 T HA 0.243 4.590 4.350 -0.004 0.000 0.289 49 T C -1.992 172.820 174.700 0.185 0.000 1.044 49 T CA -2.324 59.914 62.100 0.231 0.000 1.023 49 T CB 1.885 70.919 68.868 0.277 0.000 1.123 49 T HN 0.231 nan 8.240 nan 0.000 0.512 50 P HA -0.126 nan 4.420 nan 0.000 0.216 50 P C 1.716 179.050 177.300 0.057 0.000 1.157 50 P CA 0.568 63.702 63.100 0.057 0.000 0.880 50 P CB -0.048 31.669 31.700 0.028 0.000 0.791 51 L N -1.382 119.870 121.223 0.049 0.000 2.042 51 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 51 L C 2.227 179.112 176.870 0.025 0.000 1.076 51 L CA 2.024 56.866 54.840 0.004 0.000 0.749 51 L CB -1.450 40.578 42.059 -0.051 0.000 0.893 51 L HN 0.030 nan 8.230 nan 0.000 0.432 52 H N -0.957 118.145 119.070 0.053 0.000 2.265 52 H HA -0.200 4.354 4.556 -0.004 0.000 0.295 52 H C 2.214 177.577 175.328 0.058 0.000 1.084 52 H CA 2.511 58.612 56.048 0.089 0.000 1.261 52 H CB -0.251 29.607 29.762 0.160 0.000 1.360 52 H HN 0.286 nan 8.280 nan 0.000 0.487 53 L N -0.245 121.077 121.223 0.164 0.000 2.013 53 L HA -0.258 4.080 4.340 -0.004 0.000 0.212 53 L C 2.822 179.689 176.870 -0.005 0.000 1.073 53 L CA 1.092 55.938 54.840 0.009 0.000 0.753 53 L CB -0.714 41.322 42.059 -0.038 0.000 0.890 53 L HN 0.383 nan 8.230 nan 0.000 0.432 54 A N -0.044 122.779 122.820 0.005 0.000 1.902 54 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 54 A C 2.550 180.183 177.584 0.081 0.000 1.181 54 A CA 1.726 53.770 52.037 0.011 0.000 0.623 54 A CB -0.639 18.372 19.000 0.017 0.000 0.818 54 A HN 0.415 nan 8.150 nan 0.000 0.443 55 A N 0.177 123.036 122.820 0.066 0.000 1.858 55 A HA -0.170 4.147 4.320 -0.004 0.000 0.216 55 A C 2.155 179.789 177.584 0.083 0.000 1.190 55 A CA 2.076 54.154 52.037 0.068 0.000 0.617 55 A CB -0.533 18.479 19.000 0.021 0.000 0.827 55 A HN 0.589 nan 8.150 nan 0.000 0.443 56 K N -0.282 120.161 120.400 0.073 0.000 2.057 56 K HA -0.169 4.149 4.320 -0.004 0.000 0.207 56 K C 1.937 178.566 176.600 0.049 0.000 1.049 56 K CA 2.185 58.490 56.287 0.029 0.000 0.931 56 K CB -0.428 32.094 32.500 0.037 0.000 0.714 56 K HN 0.575 nan 8.250 nan 0.000 0.440 57 T N -3.215 111.409 114.554 0.116 0.000 3.067 57 T HA 0.155 4.502 4.350 -0.004 0.000 0.261 57 T C 1.158 176.124 174.700 0.444 0.000 1.110 57 T CA 0.479 62.709 62.100 0.216 0.000 1.113 57 T CB 0.006 68.938 68.868 0.106 0.000 0.917 57 T HN 0.445 nan 8.240 nan 0.000 0.499 58 G N 1.445 110.534 108.800 0.481 0.000 2.255 58 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.239 58 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.239 58 G C -0.265 174.743 174.900 0.179 0.000 1.083 58 G CA -0.246 45.105 45.100 0.419 0.000 0.826 58 G HN 0.734 nan 8.290 nan 0.000 0.493 59 H N 0.156 119.249 119.070 0.039 0.000 2.486 59 H HA 0.235 4.788 4.556 -0.004 0.000 0.239 59 H C 1.758 177.085 175.328 -0.003 0.000 1.480 59 H CA -0.314 55.735 56.048 0.001 0.000 1.324 59 H CB 0.960 30.727 29.762 0.007 0.000 1.486 59 H HN 0.297 nan 8.280 nan 0.000 0.544 60 L N 2.116 123.368 121.223 0.049 0.000 2.034 60 L HA -0.246 4.091 4.340 -0.004 0.000 0.217 60 L C 2.073 178.955 176.870 0.020 0.000 1.077 60 L CA 1.977 56.828 54.840 0.019 0.000 0.769 60 L CB -0.283 41.765 42.059 -0.019 0.000 0.890 60 L HN 0.469 nan 8.230 nan 0.000 0.435 61 E N -0.672 119.540 120.200 0.019 0.000 2.118 61 E HA -0.223 4.124 4.350 -0.004 0.000 0.195 61 E C 2.110 178.733 176.600 0.039 0.000 0.992 61 E CA 1.790 58.204 56.400 0.023 0.000 0.804 61 E CB -0.174 29.534 29.700 0.014 0.000 0.741 61 E HN 0.714 nan 8.360 nan 0.000 0.458 62 I N -0.343 120.264 120.570 0.062 0.000 2.716 62 I HA -0.145 4.022 4.170 -0.004 0.000 0.259 62 I C 2.030 178.166 176.117 0.031 0.000 1.172 62 I CA 0.202 61.532 61.300 0.050 0.000 1.478 62 I CB 0.122 38.160 38.000 0.062 0.000 1.104 62 I HN -0.007 nan 8.210 nan 0.000 0.439 63 V N 1.021 120.953 119.914 0.029 0.000 2.515 63 V HA -0.249 3.868 4.120 -0.004 0.000 0.250 63 V C 2.458 178.533 176.094 -0.032 0.000 1.058 63 V CA 1.955 64.252 62.300 -0.005 0.000 1.064 63 V CB -0.538 31.279 31.823 -0.010 0.000 0.675 63 V HN 0.414 nan 8.190 nan 0.000 0.461 64 E N 0.179 120.370 120.200 -0.015 0.000 2.033 64 E HA -0.158 4.189 4.350 -0.004 0.000 0.189 64 E C 2.183 178.806 176.600 0.037 0.000 0.979 64 E CA 1.383 57.775 56.400 -0.014 0.000 0.802 64 E CB -0.291 29.412 29.700 0.004 0.000 0.763 64 E HN 0.266 nan 8.360 nan 0.000 0.449 65 V N 0.488 120.437 119.914 0.059 0.000 2.490 65 V HA -0.190 3.928 4.120 -0.004 0.000 0.250 65 V C 1.989 178.171 176.094 0.147 0.000 1.061 65 V CA 1.479 63.845 62.300 0.111 0.000 1.064 65 V CB -0.276 31.595 31.823 0.080 0.000 0.670 65 V HN 0.332 nan 8.190 nan 0.000 0.461 66 L N -0.776 120.494 121.223 0.077 0.000 2.005 66 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 66 L C 2.502 179.439 176.870 0.111 0.000 1.072 66 L CA 1.935 56.820 54.840 0.076 0.000 0.744 66 L CB -0.492 41.583 42.059 0.025 0.000 0.895 66 L HN 0.296 nan 8.230 nan 0.000 0.433 67 L N -0.177 121.078 121.223 0.054 0.000 2.129 67 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 67 L C 2.524 179.475 176.870 0.135 0.000 1.087 67 L CA 1.127 56.003 54.840 0.060 0.000 0.757 67 L CB -0.410 41.601 42.059 -0.080 0.000 0.896 67 L HN 0.194 nan 8.230 nan 0.000 0.434 68 K N -0.541 119.949 120.400 0.150 0.000 2.283 68 K HA -0.142 4.175 4.320 -0.004 0.000 0.202 68 K C 0.627 177.250 176.600 0.037 0.000 1.048 68 K CA 1.052 57.404 56.287 0.109 0.000 0.948 68 K CB -0.031 32.542 32.500 0.122 0.000 0.742 68 K HN 0.193 nan 8.250 nan 0.000 0.458 69 Y N 0.101 120.421 120.300 0.034 0.000 2.882 69 Y HA 0.249 4.796 4.550 -0.004 0.000 0.361 69 Y C 0.997 176.913 175.900 0.028 0.000 1.058 69 Y CA -0.219 57.897 58.100 0.028 0.000 1.575 69 Y CB 0.341 38.815 38.460 0.024 0.000 1.383 69 Y HN 0.209 nan 8.280 nan 0.000 0.515 70 G N 0.266 109.123 108.800 0.096 0.000 2.233 70 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.270 70 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.270 70 G C 0.524 175.474 174.900 0.083 0.000 1.011 70 G CA 0.145 45.288 45.100 0.073 0.000 0.762 70 G HN 0.751 nan 8.290 nan 0.000 0.511 71 A N -0.024 122.855 122.820 0.099 0.000 2.520 71 A HA 0.439 4.757 4.320 -0.004 0.000 0.245 71 A C 0.617 178.227 177.584 0.044 0.000 1.072 71 A CA 0.652 52.731 52.037 0.071 0.000 0.761 71 A CB 0.320 19.357 19.000 0.062 0.000 1.004 71 A HN 0.592 nan 8.150 nan 0.000 0.499 72 D N 2.393 122.812 120.400 0.031 0.000 2.358 72 D HA 0.080 4.717 4.640 -0.004 0.000 0.258 72 D C 0.768 177.050 176.300 -0.030 0.000 1.223 72 D CA 0.244 54.248 54.000 0.007 0.000 0.886 72 D CB 1.129 41.938 40.800 0.015 0.000 1.120 72 D HN 0.193 nan 8.370 nan 0.000 0.482 73 V N 4.191 124.083 119.914 -0.037 0.000 3.306 73 V HA 0.057 4.174 4.120 -0.004 0.000 0.264 73 V C 0.312 176.335 176.094 -0.119 0.000 1.149 73 V CA 0.697 62.953 62.300 -0.074 0.000 1.143 73 V CB -0.423 31.383 31.823 -0.029 0.000 0.767 73 V HN 0.445 nan 8.190 nan 0.000 0.476 74 N N 1.457 120.084 118.700 -0.123 0.000 2.660 74 N HA 0.494 5.232 4.740 -0.004 0.000 0.316 74 N C -0.266 175.104 175.510 -0.234 0.000 1.774 74 N CA 0.469 53.408 53.050 -0.184 0.000 0.946 74 N CB 1.002 39.375 38.487 -0.190 0.000 1.322 74 N HN 0.510 nan 8.380 nan 0.000 0.492 75 A N 0.228 122.962 122.820 -0.143 0.000 2.281 75 A HA 0.830 5.147 4.320 -0.004 0.000 0.329 75 A C -0.861 176.876 177.584 0.254 0.000 1.122 75 A CA -0.487 51.562 52.037 0.020 0.000 0.850 75 A CB 1.038 20.125 19.000 0.146 0.000 1.207 75 A HN 0.328 nan 8.150 nan 0.000 0.495 76 W N 0.609 122.059 121.300 0.250 0.000 2.962 76 W HA 0.665 5.323 4.660 -0.004 0.000 0.341 76 W C -0.719 175.806 176.519 0.009 0.000 1.155 76 W CA -1.534 55.952 57.345 0.235 0.000 1.165 76 W CB -0.069 29.512 29.460 0.202 0.000 1.435 76 W HN 0.759 nan 8.180 nan 0.000 0.546 77 D N -0.544 119.837 120.400 -0.031 0.000 2.588 77 D HA 0.198 4.835 4.640 -0.004 0.000 0.268 77 D C 0.530 176.536 176.300 -0.490 0.000 1.176 77 D CA -0.704 53.027 54.000 -0.448 0.000 1.080 77 D CB 0.583 40.821 40.800 -0.937 0.000 1.186 77 D HN 0.443 nan 8.370 nan 0.000 0.619 78 N N -1.032 117.296 118.700 -0.621 0.000 2.430 78 N HA -0.146 4.591 4.740 -0.004 0.000 0.186 78 N C 0.726 175.846 175.510 -0.650 0.000 1.032 78 N CA 0.959 53.642 53.050 -0.612 0.000 0.893 78 N CB -0.020 38.135 38.487 -0.553 0.000 0.957 78 N HN 0.387 nan 8.380 nan 0.000 0.442 79 Y N -0.340 119.590 120.300 -0.617 0.000 2.497 79 Y HA 0.219 4.766 4.550 -0.004 0.000 0.265 79 Y C 1.887 177.464 175.900 -0.538 0.000 1.111 79 Y CA -0.126 57.656 58.100 -0.530 0.000 1.288 79 Y CB -0.040 38.227 38.460 -0.322 0.000 1.082 79 Y HN 0.053 nan 8.280 nan 0.000 0.536 80 G N 0.000 108.604 108.800 -0.326 0.000 2.132 80 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.228 80 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.228 80 G C 0.289 175.424 174.900 0.390 0.000 1.000 80 G CA 0.024 45.249 45.100 0.208 0.000 0.693 80 G HN 0.591 nan 8.290 nan 0.000 0.515 81 A N -0.355 122.613 122.820 0.246 0.000 2.264 81 A HA 0.974 5.291 4.320 -0.004 0.000 0.304 81 A C 0.712 178.683 177.584 0.644 0.000 1.100 81 A CA 0.711 52.962 52.037 0.356 0.000 0.839 81 A CB 0.889 19.980 19.000 0.151 0.000 1.121 81 A HN 1.764 nan 8.150 nan 0.000 0.496 82 T N -2.023 113.002 114.554 0.784 0.000 2.924 82 T HA 0.616 4.963 4.350 -0.004 0.000 0.291 82 T C -2.252 172.533 174.700 0.141 0.000 1.045 82 T CA -1.762 60.529 62.100 0.317 0.000 1.015 82 T CB 1.753 70.589 68.868 -0.053 0.000 1.103 82 T HN 0.322 nan 8.240 nan 0.000 0.496 83 P HA -0.108 nan 4.420 nan 0.000 0.218 83 P C 1.586 178.860 177.300 -0.044 0.000 1.146 83 P CA 0.500 63.503 63.100 -0.162 0.000 0.813 83 P CB 0.054 31.575 31.700 -0.298 0.000 0.778 84 L N -0.600 120.574 121.223 -0.082 0.000 2.027 84 L HA -0.118 4.220 4.340 -0.004 0.000 0.206 84 L C 2.566 179.444 176.870 0.014 0.000 1.074 84 L CA 1.864 56.657 54.840 -0.078 0.000 0.745 84 L CB -1.565 40.401 42.059 -0.156 0.000 0.898 84 L HN -0.047 nan 8.230 nan 0.000 0.433 85 H N -0.710 118.383 119.070 0.039 0.000 2.265 85 H HA -0.232 4.321 4.556 -0.005 0.000 0.293 85 H C 2.197 177.562 175.328 0.061 0.000 1.089 85 H CA 2.252 58.342 56.048 0.070 0.000 1.244 85 H CB -0.225 29.603 29.762 0.110 0.000 1.355 85 H HN 0.311 nan 8.280 nan 0.000 0.485 86 L N -0.153 121.205 121.223 0.224 0.000 2.046 86 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 86 L C 2.927 179.810 176.870 0.023 0.000 1.077 86 L CA 0.755 55.671 54.840 0.126 0.000 0.747 86 L CB -0.603 41.558 42.059 0.169 0.000 0.896 86 L HN 0.354 nan 8.230 nan 0.000 0.432 87 A N 0.363 123.192 122.820 0.015 0.000 1.883 87 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 87 A C 2.546 180.098 177.584 -0.053 0.000 1.186 87 A CA 1.990 54.002 52.037 -0.043 0.000 0.624 87 A CB -0.714 18.280 19.000 -0.010 0.000 0.822 87 A HN 0.406 nan 8.150 nan 0.000 0.444 88 A N -0.364 122.467 122.820 0.018 0.000 1.897 88 A HA -0.131 4.186 4.320 -0.004 0.000 0.215 88 A C 1.854 179.512 177.584 0.122 0.000 1.181 88 A CA 1.989 54.064 52.037 0.064 0.000 0.620 88 A CB -0.665 18.389 19.000 0.089 0.000 0.821 88 A HN 0.503 nan 8.150 nan 0.000 0.443 89 D N 0.261 120.721 120.400 0.101 0.000 2.182 89 D HA -0.132 4.505 4.640 -0.004 0.000 0.201 89 D C 1.101 177.450 176.300 0.081 0.000 0.986 89 D CA 1.293 55.350 54.000 0.096 0.000 0.847 89 D CB -0.184 40.652 40.800 0.061 0.000 0.942 89 D HN 0.412 nan 8.370 nan 0.000 0.467 90 N N -0.570 118.111 118.700 -0.032 0.000 2.235 90 N HA 0.164 4.902 4.740 -0.004 0.000 0.209 90 N C 0.502 175.939 175.510 -0.121 0.000 1.122 90 N CA 0.649 53.626 53.050 -0.122 0.000 0.845 90 N CB 0.849 39.122 38.487 -0.358 0.000 1.004 90 N HN 0.226 nan 8.380 nan 0.000 0.499 91 G N 1.851 110.643 108.800 -0.013 0.000 2.359 91 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.298 91 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.298 91 G C -0.702 174.243 174.900 0.075 0.000 1.030 91 G CA 0.114 44.984 45.100 -0.384 0.000 1.149 91 G HN 0.481 nan 8.290 nan 0.000 0.512 92 H N 0.034 119.032 119.070 -0.120 0.000 2.340 92 H HA 0.308 4.862 4.556 -0.005 0.000 0.233 92 H C 1.464 176.746 175.328 -0.077 0.000 1.435 92 H CA -0.641 55.358 56.048 -0.080 0.000 1.389 92 H CB 0.498 30.243 29.762 -0.030 0.000 1.491 92 H HN 0.291 nan 8.280 nan 0.000 0.518 93 L N 1.345 122.575 121.223 0.011 0.000 2.026 93 L HA -0.297 4.041 4.340 -0.004 0.000 0.231 93 L C 1.935 178.800 176.870 -0.008 0.000 1.095 93 L CA 2.083 56.914 54.840 -0.016 0.000 0.810 93 L CB -0.195 41.845 42.059 -0.030 0.000 0.909 93 L HN 0.510 nan 8.230 nan 0.000 0.444 94 E N -0.418 119.777 120.200 -0.010 0.000 2.068 94 E HA -0.302 4.045 4.350 -0.004 0.000 0.207 94 E C 2.195 178.786 176.600 -0.015 0.000 1.032 94 E CA 2.421 58.812 56.400 -0.014 0.000 0.839 94 E CB -0.450 29.236 29.700 -0.024 0.000 0.758 94 E HN 0.688 nan 8.360 nan 0.000 0.457 95 I N 0.779 121.351 120.570 0.004 0.000 2.394 95 I HA -0.216 3.952 4.170 -0.004 0.000 0.251 95 I C 2.448 178.543 176.117 -0.038 0.000 1.136 95 I CA 0.531 61.826 61.300 -0.008 0.000 1.425 95 I CB -0.224 37.800 38.000 0.041 0.000 1.079 95 I HN -0.044 nan 8.210 nan 0.000 0.425 96 V N 0.921 120.819 119.914 -0.028 0.000 2.392 96 V HA -0.309 3.809 4.120 -0.004 0.000 0.249 96 V C 2.482 178.505 176.094 -0.118 0.000 1.059 96 V CA 2.247 64.508 62.300 -0.064 0.000 1.051 96 V CB -0.652 31.143 31.823 -0.045 0.000 0.658 96 V HN 0.504 nan 8.190 nan 0.000 0.455 97 E N 0.133 120.278 120.200 -0.091 0.000 2.016 97 E HA -0.160 4.187 4.350 -0.004 0.000 0.190 97 E C 2.217 178.761 176.600 -0.095 0.000 0.985 97 E CA 1.520 57.856 56.400 -0.107 0.000 0.802 97 E CB -0.095 29.584 29.700 -0.035 0.000 0.762 97 E HN 0.314 nan 8.360 nan 0.000 0.448 98 V N 1.631 121.508 119.914 -0.062 0.000 2.250 98 V HA -0.326 3.791 4.120 -0.004 0.000 0.250 98 V C 2.542 178.562 176.094 -0.124 0.000 1.060 98 V CA 1.931 64.190 62.300 -0.070 0.000 1.030 98 V CB -0.604 31.159 31.823 -0.101 0.000 0.643 98 V HN 0.390 nan 8.190 nan 0.000 0.445 99 L N -1.102 120.034 121.223 -0.145 0.000 2.127 99 L HA -0.207 4.131 4.340 -0.004 0.000 0.211 99 L C 2.382 179.188 176.870 -0.108 0.000 1.089 99 L CA 1.415 56.167 54.840 -0.147 0.000 0.757 99 L CB -0.437 41.543 42.059 -0.131 0.000 0.899 99 L HN 0.342 nan 8.230 nan 0.000 0.434 100 L N -0.557 120.560 121.223 -0.176 0.000 2.072 100 L HA -0.161 4.176 4.340 -0.004 0.000 0.205 100 L C 2.573 179.396 176.870 -0.078 0.000 1.079 100 L CA 1.074 55.736 54.840 -0.298 0.000 0.752 100 L CB -0.358 41.218 42.059 -0.806 0.000 0.906 100 L HN 0.191 nan 8.230 nan 0.000 0.436 101 K N -0.648 119.779 120.400 0.046 0.000 2.281 101 K HA -0.191 4.127 4.320 -0.004 0.000 0.203 101 K C 1.310 178.032 176.600 0.203 0.000 1.046 101 K CA 1.118 57.529 56.287 0.207 0.000 0.938 101 K CB -0.236 32.397 32.500 0.220 0.000 0.737 101 K HN 0.403 nan 8.250 nan 0.000 0.458 102 H N -0.672 118.398 119.070 -0.001 0.000 2.526 102 H HA 0.145 4.698 4.556 -0.004 0.000 0.274 102 H C 0.738 176.060 175.328 -0.010 0.000 0.999 102 H CA 0.451 56.495 56.048 -0.006 0.000 1.157 102 H CB 0.599 30.349 29.762 -0.020 0.000 1.407 102 H HN 0.410 nan 8.280 nan 0.000 0.568 103 G N 0.067 108.926 108.800 0.097 0.000 2.207 103 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.216 103 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.216 103 G C 0.225 175.131 174.900 0.009 0.000 1.053 103 G CA -0.056 45.076 45.100 0.053 0.000 0.764 103 G HN 0.648 nan 8.290 nan 0.000 0.495 104 A N -0.033 122.776 122.820 -0.019 0.000 2.440 104 A HA 0.522 4.839 4.320 -0.004 0.000 0.251 104 A C 0.611 178.154 177.584 -0.068 0.000 1.089 104 A CA 0.080 52.073 52.037 -0.073 0.000 0.779 104 A CB 0.395 19.325 19.000 -0.116 0.000 1.022 104 A HN 0.277 nan 8.150 nan 0.000 0.492 105 D N 3.025 123.366 120.400 -0.097 0.000 2.540 105 D HA 0.065 4.702 4.640 -0.004 0.000 0.237 105 D C 1.422 177.670 176.300 -0.087 0.000 1.181 105 D CA 0.239 54.188 54.000 -0.086 0.000 1.119 105 D CB 0.064 40.793 40.800 -0.120 0.000 1.119 105 D HN 0.242 nan 8.370 nan 0.000 0.498 106 V N 2.713 122.601 119.914 -0.044 0.000 2.613 106 V HA -0.259 3.858 4.120 -0.004 0.000 0.259 106 V C 1.427 177.513 176.094 -0.013 0.000 1.099 106 V CA 1.450 63.734 62.300 -0.027 0.000 1.115 106 V CB -0.193 31.657 31.823 0.046 0.000 0.686 106 V HN 0.486 nan 8.190 nan 0.000 0.481 107 N N -0.170 118.524 118.700 -0.010 0.000 2.389 107 N HA 0.311 5.049 4.740 -0.004 0.000 0.260 107 N C 0.072 175.580 175.510 -0.002 0.000 1.191 107 N CA 0.478 53.534 53.050 0.009 0.000 0.885 107 N CB 0.720 39.221 38.487 0.023 0.000 1.162 107 N HN 0.448 nan 8.380 nan 0.000 0.512 108 A N 0.975 123.765 122.820 -0.049 0.000 2.371 108 A HA 0.412 4.729 4.320 -0.004 0.000 0.257 108 A C 0.198 177.856 177.584 0.123 0.000 1.089 108 A CA -0.051 51.968 52.037 -0.030 0.000 0.794 108 A CB 0.590 19.494 19.000 -0.160 0.000 1.029 108 A HN 0.201 nan 8.150 nan 0.000 0.488 109 K N 1.924 122.449 120.400 0.209 0.000 2.316 109 K HA 0.433 4.750 4.320 -0.004 0.000 0.251 109 K C -1.139 175.687 176.600 0.378 0.000 0.934 109 K CA -0.898 55.551 56.287 0.270 0.000 0.802 109 K CB 1.922 34.507 32.500 0.140 0.000 1.171 109 K HN 0.830 nan 8.250 nan 0.000 0.426 110 D N 0.911 121.500 120.400 0.316 0.000 2.423 110 D HA -0.008 4.630 4.640 -0.004 0.000 0.255 110 D C 0.522 177.052 176.300 0.383 0.000 1.174 110 D CA -0.463 53.742 54.000 0.342 0.000 1.008 110 D CB 0.431 41.294 40.800 0.106 0.000 1.101 110 D HN 0.457 nan 8.370 nan 0.000 0.516 111 Y N -0.221 120.162 120.300 0.139 0.000 2.332 111 Y HA -0.182 4.365 4.550 -0.004 0.000 0.283 111 Y C 1.693 177.649 175.900 0.094 0.000 1.186 111 Y CA 1.213 59.367 58.100 0.090 0.000 1.266 111 Y CB -0.277 38.208 38.460 0.043 0.000 0.973 111 Y HN 0.496 nan 8.280 nan 0.000 0.548 112 E N -1.872 118.500 120.200 0.288 0.000 2.624 112 E HA 0.275 4.623 4.350 -0.004 0.000 0.210 112 E C 1.595 178.296 176.600 0.170 0.000 0.997 112 E CA 0.466 57.012 56.400 0.243 0.000 0.999 112 E CB 0.437 30.333 29.700 0.327 0.000 1.040 112 E HN 0.444 nan 8.360 nan 0.000 0.469 113 G N 1.445 110.328 108.800 0.139 0.000 2.420 113 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.221 113 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.221 113 G C 0.237 175.094 174.900 -0.071 0.000 1.117 113 G CA -0.223 44.879 45.100 0.003 0.000 0.657 113 G HN 0.238 nan 8.290 nan 0.000 0.512 114 F N 2.756 122.677 119.950 -0.049 0.000 2.637 114 F HA 0.385 4.909 4.527 -0.004 0.000 0.372 114 F C 1.486 177.158 175.800 -0.213 0.000 1.107 114 F CA 1.270 59.144 58.000 -0.211 0.000 1.325 114 F CB 0.403 39.372 39.000 -0.051 0.000 1.016 114 F HN 0.436 nan 8.300 nan 0.000 0.593 115 T N -0.172 114.224 114.554 -0.264 0.000 2.924 115 T HA 0.434 4.781 4.350 -0.004 0.000 0.291 115 T C -2.212 172.635 174.700 0.245 0.000 1.045 115 T CA -2.299 59.847 62.100 0.078 0.000 1.015 115 T CB 2.209 71.044 68.868 -0.055 0.000 1.103 115 T HN 0.180 nan 8.240 nan 0.000 0.496 116 P HA -0.112 nan 4.420 nan 0.000 0.217 116 P C 1.591 179.015 177.300 0.206 0.000 1.151 116 P CA 0.583 63.821 63.100 0.229 0.000 0.849 116 P CB 0.003 31.737 31.700 0.058 0.000 0.787 117 L N -1.348 120.003 121.223 0.212 0.000 2.017 117 L HA -0.204 4.133 4.340 -0.004 0.000 0.208 117 L C 2.414 179.428 176.870 0.240 0.000 1.073 117 L CA 1.926 56.892 54.840 0.210 0.000 0.745 117 L CB -1.257 40.932 42.059 0.217 0.000 0.894 117 L HN 0.132 nan 8.230 nan 0.000 0.432 118 H N -0.812 118.306 119.070 0.080 0.000 2.253 118 H HA -0.182 4.372 4.556 -0.004 0.000 0.296 118 H C 2.246 177.632 175.328 0.095 0.000 1.074 118 H CA 1.613 57.670 56.048 0.016 0.000 1.263 118 H CB -0.395 29.479 29.762 0.187 0.000 1.363 118 H HN 0.292 nan 8.280 nan 0.000 0.489 119 L N 0.547 121.994 121.223 0.375 0.000 2.089 119 L HA -0.227 4.110 4.340 -0.004 0.000 0.213 119 L C 2.859 179.844 176.870 0.191 0.000 1.079 119 L CA 1.013 56.016 54.840 0.271 0.000 0.758 119 L CB -0.582 41.596 42.059 0.198 0.000 0.891 119 L HN 0.330 nan 8.230 nan 0.000 0.433 120 A N -0.535 122.392 122.820 0.178 0.000 2.067 120 A HA 0.113 4.430 4.320 -0.004 0.000 0.217 120 A C 2.444 180.085 177.584 0.096 0.000 1.156 120 A CA 1.290 53.423 52.037 0.160 0.000 0.683 120 A CB -0.315 18.779 19.000 0.156 0.000 0.808 120 A HN 0.398 nan 8.150 nan 0.000 0.455 121 A N -1.333 121.517 122.820 0.050 0.000 1.862 121 A HA 0.131 4.448 4.320 -0.004 0.000 0.211 121 A C 1.893 179.456 177.584 -0.034 0.000 1.220 121 A CA 0.999 53.013 52.037 -0.038 0.000 0.616 121 A CB -0.843 18.068 19.000 -0.148 0.000 0.878 121 A HN 0.407 nan 8.150 nan 0.000 0.453 122 Y N 0.488 120.785 120.300 -0.004 0.000 2.283 122 Y HA -0.222 4.325 4.550 -0.004 0.000 0.285 122 Y C 1.644 177.487 175.900 -0.095 0.000 1.176 122 Y CA 1.838 59.910 58.100 -0.046 0.000 1.229 122 Y CB -0.453 37.986 38.460 -0.034 0.000 0.975 122 Y HN 0.398 nan 8.280 nan 0.000 0.537 123 D N -1.789 118.621 120.400 0.016 0.000 2.369 123 D HA 0.198 4.836 4.640 -0.004 0.000 0.211 123 D C 1.051 177.197 176.300 -0.257 0.000 1.077 123 D CA 0.777 54.674 54.000 -0.172 0.000 0.842 123 D CB 0.115 40.713 40.800 -0.336 0.000 0.947 123 D HN 0.244 nan 8.370 nan 0.000 0.509 124 G N 1.657 110.383 108.800 -0.124 0.000 2.333 124 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.296 124 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.296 124 G C -0.427 174.457 174.900 -0.026 0.000 1.059 124 G CA -0.207 44.854 45.100 -0.065 0.000 1.050 124 G HN 0.367 nan 8.290 nan 0.000 0.508 125 H N 0.170 119.261 119.070 0.036 0.000 2.818 125 H HA 0.384 4.937 4.556 -0.004 0.000 0.269 125 H C 1.789 177.138 175.328 0.035 0.000 1.277 125 H CA -0.707 55.364 56.048 0.038 0.000 1.290 125 H CB 0.663 30.452 29.762 0.044 0.000 1.479 125 H HN 0.252 nan 8.280 nan 0.000 0.507 126 L N 2.366 123.686 121.223 0.162 0.000 2.122 126 L HA -0.343 3.994 4.340 -0.004 0.000 0.248 126 L C 2.183 179.102 176.870 0.081 0.000 1.091 126 L CA 1.907 56.804 54.840 0.096 0.000 0.851 126 L CB -0.456 41.648 42.059 0.075 0.000 0.931 126 L HN 0.602 nan 8.230 nan 0.000 0.432 127 E N -0.638 119.597 120.200 0.057 0.000 2.236 127 E HA -0.277 4.070 4.350 -0.004 0.000 0.205 127 E C 1.996 178.621 176.600 0.042 0.000 1.028 127 E CA 1.603 58.027 56.400 0.041 0.000 0.827 127 E CB -0.278 29.436 29.700 0.022 0.000 0.735 127 E HN 0.414 nan 8.360 nan 0.000 0.470 128 I N 0.466 121.064 120.570 0.046 0.000 2.361 128 I HA -0.188 3.979 4.170 -0.004 0.000 0.251 128 I C 2.195 178.353 176.117 0.069 0.000 1.133 128 I CA 1.022 62.350 61.300 0.047 0.000 1.413 128 I CB -0.842 37.198 38.000 0.065 0.000 1.073 128 I HN 0.062 nan 8.210 nan 0.000 0.424 129 V N 0.490 120.454 119.914 0.084 0.000 2.346 129 V HA -0.161 3.956 4.120 -0.004 0.000 0.244 129 V C 2.379 178.515 176.094 0.070 0.000 1.037 129 V CA 1.230 63.578 62.300 0.078 0.000 1.029 129 V CB -0.743 31.124 31.823 0.074 0.000 0.663 129 V HN 0.324 nan 8.190 nan 0.000 0.454 130 E N 0.365 120.604 120.200 0.065 0.000 2.070 130 E HA -0.208 4.139 4.350 -0.004 0.000 0.197 130 E C 2.220 178.866 176.600 0.077 0.000 1.004 130 E CA 1.851 58.289 56.400 0.063 0.000 0.805 130 E CB -0.187 29.545 29.700 0.054 0.000 0.744 130 E HN 0.459 nan 8.360 nan 0.000 0.451 131 V N 1.087 121.045 119.914 0.074 0.000 2.548 131 V HA -0.202 3.916 4.120 -0.004 0.000 0.249 131 V C 2.213 178.373 176.094 0.109 0.000 1.055 131 V CA 1.111 63.467 62.300 0.093 0.000 1.065 131 V CB -0.299 31.549 31.823 0.043 0.000 0.681 131 V HN 0.287 nan 8.190 nan 0.000 0.462 132 L N -0.875 120.392 121.223 0.073 0.000 2.141 132 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 132 L C 2.349 179.292 176.870 0.122 0.000 1.094 132 L CA 1.279 56.162 54.840 0.071 0.000 0.763 132 L CB -0.362 41.734 42.059 0.062 0.000 0.908 132 L HN 0.316 nan 8.230 nan 0.000 0.437 133 L N -0.281 121.008 121.223 0.110 0.000 1.976 133 L HA -0.276 4.061 4.340 -0.004 0.000 0.209 133 L C 2.590 179.531 176.870 0.118 0.000 1.071 133 L CA 1.435 56.333 54.840 0.096 0.000 0.746 133 L CB -0.560 41.541 42.059 0.070 0.000 0.890 133 L HN 0.156 nan 8.230 nan 0.000 0.432 134 K N -0.617 119.865 120.400 0.137 0.000 2.227 134 K HA -0.261 4.056 4.320 -0.004 0.000 0.208 134 K C 1.043 177.681 176.600 0.063 0.000 1.045 134 K CA 1.847 58.204 56.287 0.117 0.000 0.931 134 K CB -0.169 32.449 32.500 0.197 0.000 0.721 134 K HN 0.229 nan 8.250 nan 0.000 0.469 135 Y N -0.078 120.227 120.300 0.009 0.000 2.746 135 Y HA 0.235 4.782 4.550 -0.004 0.000 0.312 135 Y C 0.683 176.585 175.900 0.003 0.000 1.117 135 Y CA 0.071 58.174 58.100 0.005 0.000 1.324 135 Y CB 0.709 39.171 38.460 0.004 0.000 1.173 135 Y HN 0.200 nan 8.280 nan 0.000 0.529 136 G N 0.696 109.551 108.800 0.092 0.000 2.401 136 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.283 136 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.283 136 G C -0.019 174.925 174.900 0.072 0.000 1.117 136 G CA -0.062 45.074 45.100 0.059 0.000 1.051 136 G HN 0.664 nan 8.290 nan 0.000 0.510 137 A N 0.724 123.591 122.820 0.078 0.000 2.310 137 A HA 0.546 4.863 4.320 -0.004 0.000 0.300 137 A C 0.671 178.293 177.584 0.063 0.000 1.269 137 A CA 0.142 52.225 52.037 0.077 0.000 0.909 137 A CB 0.509 19.561 19.000 0.086 0.000 1.144 137 A HN 0.582 nan 8.150 nan 0.000 0.540 138 D N 3.420 123.859 120.400 0.064 0.000 2.479 138 D HA -0.057 4.580 4.640 -0.004 0.000 0.253 138 D C 1.051 177.390 176.300 0.066 0.000 1.278 138 D CA 0.323 54.357 54.000 0.057 0.000 1.145 138 D CB 0.284 41.120 40.800 0.059 0.000 1.118 138 D HN 0.261 nan 8.370 nan 0.000 0.513 139 V N 3.498 123.438 119.914 0.044 0.000 3.330 139 V HA -0.150 3.968 4.120 -0.004 0.000 0.273 139 V C 0.445 176.549 176.094 0.016 0.000 1.179 139 V CA 1.067 63.386 62.300 0.032 0.000 1.174 139 V CB -0.618 31.213 31.823 0.013 0.000 0.794 139 V HN 0.321 nan 8.190 nan 0.000 0.527 140 N N 1.210 119.925 118.700 0.025 0.000 2.610 140 N HA 0.508 5.245 4.740 -0.004 0.000 0.309 140 N C -0.384 175.153 175.510 0.045 0.000 1.536 140 N CA 0.500 53.560 53.050 0.017 0.000 0.954 140 N CB 0.941 39.430 38.487 0.002 0.000 1.310 140 N HN 0.492 nan 8.380 nan 0.000 0.502 141 A N 0.737 123.608 122.820 0.086 0.000 2.324 141 A HA 0.563 4.880 4.320 -0.004 0.000 0.330 141 A C -0.333 177.344 177.584 0.155 0.000 1.165 141 A CA -0.670 51.459 52.037 0.154 0.000 0.813 141 A CB 0.645 19.814 19.000 0.282 0.000 1.197 141 A HN 0.350 nan 8.150 nan 0.000 0.484 142 Q N 1.862 121.743 119.800 0.134 0.000 2.341 142 Q HA 0.467 4.804 4.340 -0.004 0.000 0.268 142 Q C -1.155 174.917 176.000 0.120 0.000 1.013 142 Q CA -0.891 54.975 55.803 0.105 0.000 0.798 142 Q CB 1.454 30.223 28.738 0.051 0.000 1.253 142 Q HN 0.736 nan 8.270 nan 0.000 0.457 143 D N 2.168 122.666 120.400 0.163 0.000 2.376 143 D HA 0.019 4.656 4.640 -0.004 0.000 0.268 143 D C 0.727 176.959 176.300 -0.113 0.000 1.252 143 D CA -0.517 53.404 54.000 -0.132 0.000 1.041 143 D CB 0.702 41.278 40.800 -0.374 0.000 1.109 143 D HN 0.371 nan 8.370 nan 0.000 0.552 144 K N -1.124 119.145 120.400 -0.218 0.000 2.152 144 K HA -0.092 4.225 4.320 -0.004 0.000 0.206 144 K C 1.678 178.323 176.600 0.074 0.000 1.048 144 K CA 0.883 57.167 56.287 -0.005 0.000 0.933 144 K CB -0.378 32.183 32.500 0.102 0.000 0.721 144 K HN 0.365 nan 8.250 nan 0.000 0.447 145 F N 0.130 120.064 119.950 -0.026 0.000 2.811 145 F HA 0.089 4.614 4.527 -0.005 0.000 0.301 145 F C 1.574 177.388 175.800 0.023 0.000 1.151 145 F CA 0.755 58.778 58.000 0.039 0.000 1.412 145 F CB -0.130 38.939 39.000 0.115 0.000 1.113 145 F HN 0.209 nan 8.300 nan 0.000 0.579 146 G N 0.527 109.414 108.800 0.145 0.000 2.155 146 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.257 146 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.257 146 G C 0.541 175.492 174.900 0.084 0.000 0.983 146 G CA 0.159 45.310 45.100 0.084 0.000 0.676 146 G HN 0.369 nan 8.290 nan 0.000 0.528 147 K N -0.385 120.074 120.400 0.099 0.000 2.210 147 K HA 0.753 5.070 4.320 -0.004 0.000 0.236 147 K C 0.381 176.941 176.600 -0.067 0.000 1.016 147 K CA -0.029 56.281 56.287 0.039 0.000 0.913 147 K CB 1.564 34.097 32.500 0.056 0.000 1.141 147 K HN 0.305 nan 8.250 nan 0.000 0.462 148 T N -2.996 111.499 114.554 -0.098 0.000 2.907 148 T HA 0.407 4.755 4.350 -0.004 0.000 0.290 148 T C 0.869 175.431 174.700 -0.229 0.000 1.066 148 T CA -0.289 61.703 62.100 -0.181 0.000 1.012 148 T CB 1.593 70.444 68.868 -0.029 0.000 1.184 148 T HN 0.507 nan 8.240 nan 0.000 0.522 149 A N 0.713 123.378 122.820 -0.259 0.000 2.148 149 A HA 0.047 4.364 4.320 -0.004 0.000 0.222 149 A C 1.694 179.254 177.584 -0.039 0.000 1.161 149 A CA 1.655 53.580 52.037 -0.186 0.000 0.662 149 A CB -1.174 17.778 19.000 -0.080 0.000 0.799 149 A HN 0.815 nan 8.150 nan 0.000 0.466 150 F N 0.452 120.319 119.950 -0.138 0.000 2.104 150 F HA 0.019 4.543 4.527 -0.004 0.000 0.288 150 F C 1.647 177.397 175.800 -0.083 0.000 1.107 150 F CA 1.526 59.474 58.000 -0.086 0.000 1.208 150 F CB -0.727 38.237 39.000 -0.061 0.000 1.033 150 F HN 0.262 nan 8.300 nan 0.000 0.478 151 D N 0.170 120.491 120.400 -0.133 0.000 2.280 151 D HA -0.201 4.437 4.640 -0.004 0.000 0.206 151 D C 1.989 178.163 176.300 -0.210 0.000 0.988 151 D CA 1.311 55.185 54.000 -0.210 0.000 0.886 151 D CB -0.053 40.717 40.800 -0.049 0.000 0.914 151 D HN 0.188 nan 8.370 nan 0.000 0.473 152 I N -0.158 120.286 120.570 -0.210 0.000 3.251 152 I HA -0.042 4.126 4.170 -0.004 0.000 0.277 152 I C 1.832 177.855 176.117 -0.157 0.000 1.268 152 I CA 0.692 61.878 61.300 -0.189 0.000 1.449 152 I CB -0.686 37.104 38.000 -0.350 0.000 1.083 152 I HN -0.063 nan 8.210 nan 0.000 0.464 153 S N 0.921 116.498 115.700 -0.206 0.000 2.406 153 S HA 0.115 4.582 4.470 -0.004 0.000 0.224 153 S C 2.031 176.529 174.600 -0.171 0.000 1.030 153 S CA 0.608 58.709 58.200 -0.165 0.000 0.958 153 S CB 0.095 63.197 63.200 -0.165 0.000 0.811 153 S HN 0.305 nan 8.310 nan 0.000 0.489 154 I N 2.218 122.637 120.570 -0.252 0.000 2.141 154 I HA -0.153 4.015 4.170 -0.004 0.000 0.236 154 I C 2.050 178.098 176.117 -0.115 0.000 1.071 154 I CA 1.340 62.524 61.300 -0.194 0.000 1.345 154 I CB -0.701 37.146 38.000 -0.255 0.000 1.066 154 I HN 0.114 nan 8.210 nan 0.000 0.406 155 D N 1.234 121.572 120.400 -0.103 0.000 2.154 155 D HA -0.241 4.396 4.640 -0.004 0.000 0.190 155 D C 1.619 177.899 176.300 -0.034 0.000 1.003 155 D CA 1.521 55.491 54.000 -0.050 0.000 0.849 155 D CB -0.521 40.265 40.800 -0.023 0.000 0.942 155 D HN 0.165 nan 8.370 nan 0.000 0.446 156 N N -0.321 118.359 118.700 -0.033 0.000 2.627 156 N HA 0.083 4.821 4.740 -0.004 0.000 0.196 156 N C 0.644 176.137 175.510 -0.028 0.000 1.268 156 N CA 0.874 53.912 53.050 -0.020 0.000 0.904 156 N CB 0.004 38.486 38.487 -0.008 0.000 1.016 156 N HN 0.273 nan 8.380 nan 0.000 0.448 157 G N 0.610 109.388 108.800 -0.037 0.000 2.321 157 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.287 157 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.287 157 G C -0.092 174.790 174.900 -0.030 0.000 1.018 157 G CA 0.114 45.194 45.100 -0.033 0.000 0.855 157 G HN 0.545 nan 8.290 nan 0.000 0.507 158 N N -0.004 118.673 118.700 -0.038 0.000 2.564 158 N HA 0.328 5.066 4.740 -0.004 0.000 0.248 158 N C 1.284 176.773 175.510 -0.034 0.000 0.986 158 N CA 0.071 53.104 53.050 -0.028 0.000 0.921 158 N CB 0.462 38.934 38.487 -0.025 0.000 1.136 158 N HN 0.551 nan 8.380 nan 0.000 0.509 159 E N 1.741 121.928 120.200 -0.022 0.000 2.400 159 E HA -0.037 4.310 4.350 -0.004 0.000 0.195 159 E C -0.108 176.493 176.600 0.001 0.000 1.012 159 E CA 0.347 56.736 56.400 -0.018 0.000 0.875 159 E CB 0.128 29.820 29.700 -0.014 0.000 0.859 159 E HN 0.402 nan 8.360 nan 0.000 0.498 160 D N 0.757 121.161 120.400 0.007 0.000 2.403 160 D HA -0.051 4.586 4.640 -0.004 0.000 0.227 160 D C 0.967 177.282 176.300 0.024 0.000 0.995 160 D CA 0.629 54.639 54.000 0.017 0.000 0.928 160 D CB 0.264 41.075 40.800 0.019 0.000 0.887 160 D HN 0.229 nan 8.370 nan 0.000 0.529 161 L N -0.963 120.270 121.223 0.017 0.000 2.966 161 L HA 0.415 4.752 4.340 -0.004 0.000 0.262 161 L C 1.650 178.541 176.870 0.035 0.000 1.165 161 L CA 0.036 54.891 54.840 0.025 0.000 0.978 161 L CB -0.939 41.127 42.059 0.012 0.000 1.337 161 L HN -0.090 nan 8.230 nan 0.000 0.563 162 A N 0.829 123.664 122.820 0.024 0.000 3.206 162 A HA -0.162 4.156 4.320 -0.004 0.000 0.168 162 A C 1.662 179.368 177.584 0.203 0.000 0.807 162 A CA 1.104 53.164 52.037 0.039 0.000 1.161 162 A CB -0.480 18.534 19.000 0.022 0.000 0.803 162 A HN 0.323 nan 8.150 nan 0.000 0.540 163 E N 0.144 120.487 120.200 0.238 0.000 2.501 163 E HA -0.094 4.253 4.350 -0.004 0.000 0.203 163 E C 1.174 177.854 176.600 0.133 0.000 1.072 163 E CA 0.309 56.864 56.400 0.258 0.000 0.885 163 E CB -0.507 29.287 29.700 0.157 0.000 0.813 163 E HN 0.599 nan 8.360 nan 0.000 0.556 164 I N 1.205 121.844 120.570 0.115 0.000 3.472 164 I HA -0.125 4.043 4.170 -0.004 0.000 0.313 164 I C -0.243 175.915 176.117 0.068 0.000 1.173 164 I CA 0.257 61.600 61.300 0.072 0.000 1.198 164 I CB -0.371 37.665 38.000 0.060 0.000 0.992 164 I HN -0.129 nan 8.210 nan 0.000 0.538 165 L N 0.250 121.516 121.223 0.072 0.000 2.470 165 L HA 0.478 4.815 4.340 -0.004 0.000 0.268 165 L C -0.332 176.495 176.870 -0.072 0.000 0.964 165 L CA -0.142 54.717 54.840 0.030 0.000 0.839 165 L CB 1.849 43.966 42.059 0.097 0.000 1.276 165 L HN 0.049 nan 8.230 nan 0.000 0.403 166 Q N 0.000 119.752 119.800 -0.081 0.000 2.315 166 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 166 Q CA 0.000 55.727 55.803 -0.127 0.000 1.022 166 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481