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 1o6j_1_B DATA FIRST_RESID 16 DATA SEQUENCE MSGLKKFFPY STNVLKGAAA DIALPSLAGK TVFFYFSASW CPPCRAFTPQ DATA SEQUENCE LIDFYKAHAE KKNFEVMLIS WDESAEDFKD YYAKMPWLAL PFEDRKGMEF DATA SEQUENCE LTTGFDVKSI PTLVGVEADS GNIITTQART MVVKDPEAKD FPWPNVE 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.361 176.300 0.101 0.000 1.140 16 M CA 0.000 55.345 55.300 0.076 0.000 0.988 16 M CB 0.000 32.645 32.600 0.075 0.000 1.302 17 S N 1.294 117.045 115.700 0.085 0.000 2.390 17 S HA -0.190 4.286 4.470 0.010 0.000 0.234 17 S C 1.822 176.501 174.600 0.132 0.000 1.063 17 S CA 2.900 61.155 58.200 0.090 0.000 1.108 17 S CB -0.079 63.160 63.200 0.065 0.000 0.975 17 S HN 0.775 nan 8.310 nan 0.000 0.442 18 G N 1.258 110.144 108.800 0.144 0.000 2.480 18 G HA2 -0.193 3.772 3.960 0.010 0.000 0.216 18 G HA3 -0.193 3.772 3.960 0.010 0.000 0.216 18 G C 1.381 176.492 174.900 0.352 0.000 1.200 18 G CA 1.128 46.353 45.100 0.209 0.000 0.782 18 G HN 0.505 nan 8.290 nan 0.000 0.554 19 L N 0.763 122.158 121.223 0.287 0.000 2.079 19 L HA 0.034 4.380 4.340 0.010 0.000 0.210 19 L C 2.606 179.790 176.870 0.523 0.000 1.081 19 L CA 2.134 57.173 54.840 0.331 0.000 0.752 19 L CB -0.493 41.681 42.059 0.191 0.000 0.896 19 L HN 0.212 nan 8.230 nan 0.000 0.433 20 K N -0.187 120.429 120.400 0.360 0.000 2.211 20 K HA -0.213 4.113 4.320 0.010 0.000 0.204 20 K C 1.997 178.795 176.600 0.329 0.000 1.047 20 K CA 1.378 57.864 56.287 0.332 0.000 0.935 20 K CB -0.122 32.484 32.500 0.177 0.000 0.728 20 K HN 0.119 nan 8.250 nan 0.000 0.452 21 K N -0.896 119.685 120.400 0.302 0.000 2.365 21 K HA 0.049 4.375 4.320 0.010 0.000 0.199 21 K C 1.140 177.822 176.600 0.136 0.000 1.045 21 K CA 0.804 57.186 56.287 0.157 0.000 0.962 21 K CB -0.101 32.449 32.500 0.084 0.000 0.759 21 K HN 0.165 nan 8.250 nan 0.000 0.469 22 F N -0.982 118.998 119.950 0.051 0.000 2.661 22 F HA 0.047 4.580 4.527 0.010 0.000 0.298 22 F C 0.050 175.566 175.800 -0.473 0.000 1.137 22 F CA 0.217 58.118 58.000 -0.163 0.000 1.454 22 F CB 0.242 39.045 39.000 -0.328 0.000 1.103 22 F HN -0.126 nan 8.300 nan 0.000 0.577 23 F N 0.570 120.659 119.950 0.233 0.000 2.523 23 F HA 0.311 4.844 4.527 0.010 0.000 0.322 23 F C -1.732 173.982 175.800 -0.144 0.000 1.361 23 F CA -2.283 55.772 58.000 0.092 0.000 1.151 23 F CB 0.140 39.233 39.000 0.156 0.000 1.391 23 F HN -0.225 nan 8.300 nan 0.000 0.566 24 P HA -0.126 nan 4.420 nan 0.000 0.226 24 P C 0.185 177.097 177.300 -0.647 0.000 1.153 24 P CA 1.503 64.172 63.100 -0.718 0.000 0.777 24 P CB 0.007 30.849 31.700 -1.430 0.000 0.794 25 Y N -1.776 118.497 120.300 -0.046 0.000 2.675 25 Y HA 0.362 4.917 4.550 0.010 0.000 0.248 25 Y C 0.488 176.411 175.900 0.038 0.000 1.161 25 Y CA -0.396 57.696 58.100 -0.014 0.000 1.203 25 Y CB 0.626 39.066 38.460 -0.033 0.000 1.262 25 Y HN -0.219 nan 8.280 nan 0.000 0.544 26 S N -0.306 115.517 115.700 0.205 0.000 2.575 26 S HA 0.261 4.737 4.470 0.010 0.000 0.278 26 S C 0.730 175.380 174.600 0.082 0.000 1.139 26 S CA -0.420 57.870 58.200 0.149 0.000 0.954 26 S CB 1.619 64.929 63.200 0.183 0.000 1.054 26 S HN 0.371 nan 8.310 nan 0.000 0.483 27 T N -0.579 113.996 114.554 0.035 0.000 3.031 27 T HA 0.218 4.574 4.350 0.010 0.000 0.254 27 T C 0.435 175.110 174.700 -0.042 0.000 1.060 27 T CA 0.329 62.430 62.100 0.003 0.000 1.135 27 T CB -0.063 68.814 68.868 0.014 0.000 0.896 27 T HN 0.440 nan 8.240 nan 0.000 0.472 28 N N 1.170 119.850 118.700 -0.034 0.000 2.229 28 N HA 0.574 5.320 4.740 0.010 0.000 0.298 28 N C -0.875 174.603 175.510 -0.054 0.000 1.114 28 N CA -0.488 52.531 53.050 -0.051 0.000 0.776 28 N CB 3.085 41.565 38.487 -0.012 0.000 1.501 28 N HN 0.289 nan 8.380 nan 0.000 0.474 29 V N -1.204 118.668 119.914 -0.071 0.000 3.177 29 V HA 0.637 4.763 4.120 0.010 0.000 0.319 29 V C -0.068 176.043 176.094 0.029 0.000 1.125 29 V CA -0.873 61.404 62.300 -0.039 0.000 1.029 29 V CB 1.037 32.800 31.823 -0.100 0.000 1.119 29 V HN 0.298 nan 8.190 nan 0.000 0.452 30 L N 1.339 122.600 121.223 0.063 0.000 2.456 30 L HA 0.703 5.049 4.340 0.010 0.000 0.257 30 L C 0.126 177.119 176.870 0.204 0.000 1.162 30 L CA 0.225 55.150 54.840 0.142 0.000 0.808 30 L CB 0.639 42.806 42.059 0.181 0.000 1.136 30 L HN 0.988 nan 8.230 nan 0.000 0.466 31 K N 0.697 121.253 120.400 0.261 0.000 2.956 31 K HA 0.517 4.843 4.320 0.010 0.000 0.239 31 K C -0.189 176.510 176.600 0.165 0.000 1.253 31 K CA 0.534 56.965 56.287 0.238 0.000 0.963 31 K CB 0.168 32.754 32.500 0.144 0.000 1.297 31 K HN 0.787 nan 8.250 nan 0.000 0.566 32 G N 1.836 110.726 108.800 0.150 0.000 2.523 32 G HA2 -0.348 3.618 3.960 0.010 0.000 0.271 32 G HA3 -0.348 3.618 3.960 0.010 0.000 0.271 32 G C 0.929 175.872 174.900 0.072 0.000 1.146 32 G CA 0.340 45.415 45.100 -0.042 0.000 0.961 32 G HN 1.039 nan 8.290 nan 0.000 0.549 33 A N 0.374 123.215 122.820 0.036 0.000 2.021 33 A HA 0.650 4.976 4.320 0.010 0.000 0.216 33 A C 1.932 179.565 177.584 0.082 0.000 1.163 33 A CA 1.896 53.969 52.037 0.060 0.000 0.676 33 A CB -0.683 18.333 19.000 0.027 0.000 0.818 33 A HN 2.448 nan 8.150 nan 0.000 0.453 34 A N 0.247 123.112 122.820 0.075 0.000 2.476 34 A HA 0.497 4.823 4.320 0.010 0.000 0.275 34 A C 0.782 178.423 177.584 0.095 0.000 1.133 34 A CA 0.436 52.517 52.037 0.072 0.000 0.797 34 A CB -0.253 18.782 19.000 0.058 0.000 1.081 34 A HN 1.141 nan 8.150 nan 0.000 0.510 35 A N 2.974 125.843 122.820 0.081 0.000 2.708 35 A HA 0.431 4.757 4.320 0.010 0.000 0.293 35 A C 0.379 177.995 177.584 0.052 0.000 1.303 35 A CA 0.306 52.391 52.037 0.081 0.000 0.949 35 A CB -0.117 18.933 19.000 0.083 0.000 1.121 35 A HN 0.772 nan 8.150 nan 0.000 0.542 36 D N -0.880 119.546 120.400 0.044 0.000 2.650 36 D HA 0.152 4.798 4.640 0.010 0.000 0.265 36 D C -0.057 176.254 176.300 0.019 0.000 1.339 36 D CA -0.302 53.714 54.000 0.028 0.000 0.816 36 D CB -0.582 40.233 40.800 0.026 0.000 1.091 36 D HN 0.340 nan 8.370 nan 0.000 0.483 37 I N 1.085 121.667 120.570 0.020 0.000 2.441 37 I HA 0.504 4.680 4.170 0.010 0.000 0.287 37 I C -0.310 175.792 176.117 -0.024 0.000 1.049 37 I CA -0.321 60.984 61.300 0.008 0.000 1.381 37 I CB 0.949 38.964 38.000 0.024 0.000 1.409 37 I HN 0.135 nan 8.210 nan 0.000 0.523 38 A N 6.987 129.791 122.820 -0.025 0.000 2.312 38 A HA 0.493 4.819 4.320 0.010 0.000 0.328 38 A C 0.757 178.306 177.584 -0.058 0.000 1.158 38 A CA -0.694 51.316 52.037 -0.044 0.000 0.821 38 A CB 0.945 19.932 19.000 -0.020 0.000 1.170 38 A HN 0.928 nan 8.150 nan 0.000 0.490 39 L N 1.029 122.198 121.223 -0.091 0.000 2.127 39 L HA -0.103 4.243 4.340 0.010 0.000 0.211 39 L C -0.722 176.136 176.870 -0.021 0.000 1.089 39 L CA 1.232 56.019 54.840 -0.088 0.000 0.757 39 L CB -1.260 40.740 42.059 -0.098 0.000 0.899 39 L HN 0.515 nan 8.230 nan 0.000 0.434 40 P HA -0.146 nan 4.420 nan 0.000 0.218 40 P C 1.679 178.985 177.300 0.011 0.000 1.146 40 P CA 1.206 64.312 63.100 0.011 0.000 0.813 40 P CB 0.038 31.745 31.700 0.010 0.000 0.778 41 S N 0.094 115.796 115.700 0.005 0.000 2.365 41 S HA -0.150 4.326 4.470 0.010 0.000 0.225 41 S C 1.526 176.138 174.600 0.020 0.000 1.039 41 S CA 1.168 59.375 58.200 0.012 0.000 1.033 41 S CB -1.270 61.938 63.200 0.013 0.000 0.887 41 S HN 0.222 nan 8.310 nan 0.000 0.447 42 L N 1.566 122.801 121.223 0.019 0.000 2.786 42 L HA 0.134 4.480 4.340 0.010 0.000 0.250 42 L C 0.884 177.774 176.870 0.034 0.000 1.151 42 L CA -0.468 54.391 54.840 0.031 0.000 0.910 42 L CB -1.296 40.777 42.059 0.023 0.000 1.082 42 L HN 0.152 nan 8.230 nan 0.000 0.433 43 A N 0.207 123.045 122.820 0.030 0.000 2.462 43 A HA 0.454 4.780 4.320 0.010 0.000 0.243 43 A C 1.515 179.118 177.584 0.031 0.000 1.076 43 A CA 0.519 52.574 52.037 0.030 0.000 0.773 43 A CB 0.220 19.236 19.000 0.026 0.000 1.010 43 A HN 0.550 nan 8.150 nan 0.000 0.493 44 G N 1.400 110.219 108.800 0.031 0.000 2.302 44 G HA2 -0.333 3.633 3.960 0.010 0.000 0.263 44 G HA3 -0.333 3.633 3.960 0.010 0.000 0.263 44 G C 0.412 175.337 174.900 0.040 0.000 0.995 44 G CA 1.171 46.289 45.100 0.030 0.000 0.622 44 G HN 1.273 nan 8.290 nan 0.000 0.538 45 K N 0.062 120.492 120.400 0.050 0.000 2.148 45 K HA 0.700 5.026 4.320 0.010 0.000 0.239 45 K C -0.384 176.260 176.600 0.073 0.000 1.018 45 K CA -0.415 55.921 56.287 0.081 0.000 0.923 45 K CB 0.837 33.396 32.500 0.099 0.000 1.117 45 K HN 0.011 nan 8.250 nan 0.000 0.477 46 T N 0.890 115.520 114.554 0.127 0.000 2.845 46 T HA 0.306 4.662 4.350 0.010 0.000 0.288 46 T C -0.680 174.012 174.700 -0.012 0.000 0.980 46 T CA -0.715 61.388 62.100 0.006 0.000 1.071 46 T CB 1.110 69.965 68.868 -0.021 0.000 0.941 46 T HN 0.324 nan 8.240 nan 0.000 0.487 47 V N 3.940 123.759 119.914 -0.159 0.000 2.487 47 V HA 0.474 4.600 4.120 0.010 0.000 0.298 47 V C -0.965 174.964 176.094 -0.274 0.000 1.028 47 V CA -0.839 61.380 62.300 -0.136 0.000 0.860 47 V CB 1.209 32.954 31.823 -0.130 0.000 0.991 47 V HN 0.772 nan 8.190 nan 0.000 0.427 48 F N 4.600 124.500 119.950 -0.083 0.000 2.385 48 F HA 0.562 5.095 4.527 0.010 0.000 0.360 48 F C -0.091 175.579 175.800 -0.216 0.000 1.122 48 F CA -0.570 57.373 58.000 -0.096 0.000 1.090 48 F CB 1.122 40.017 39.000 -0.174 0.000 1.150 48 F HN 0.318 nan 8.300 nan 0.000 0.472 49 F N 4.031 123.984 119.950 0.004 0.000 2.404 49 F HA 0.181 4.714 4.527 0.009 0.000 0.358 49 F C -0.316 175.445 175.800 -0.065 0.000 1.120 49 F CA -0.662 57.264 58.000 -0.123 0.000 1.144 49 F CB 0.333 39.174 39.000 -0.265 0.000 1.133 49 F HN 0.302 nan 8.300 nan 0.000 0.495 50 Y N 5.528 125.700 120.300 -0.214 0.000 2.417 50 Y HA 0.415 4.971 4.550 0.010 0.000 0.336 50 Y C -1.295 174.474 175.900 -0.219 0.000 0.961 50 Y CA -2.253 55.745 58.100 -0.169 0.000 1.215 50 Y CB 0.021 38.302 38.460 -0.299 0.000 1.120 50 Y HN 0.380 nan 8.280 nan 0.000 0.499 51 F N 4.271 124.085 119.950 -0.228 0.000 2.413 51 F HA 0.472 5.004 4.527 0.009 0.000 0.359 51 F C 0.674 176.045 175.800 -0.715 0.000 1.122 51 F CA 0.214 57.956 58.000 -0.430 0.000 1.160 51 F CB 1.005 39.719 39.000 -0.476 0.000 1.146 51 F HN 0.407 nan 8.300 nan 0.000 0.514 52 S N 2.109 117.483 115.700 -0.544 0.000 2.656 52 S HA 0.940 5.416 4.470 0.010 0.000 0.273 52 S C -1.418 173.000 174.600 -0.302 0.000 1.168 52 S CA -0.409 57.480 58.200 -0.518 0.000 0.817 52 S CB 1.643 64.425 63.200 -0.697 0.000 1.146 52 S HN 0.811 nan 8.310 nan 0.000 0.475 53 A N 0.504 123.010 122.820 -0.524 0.000 2.608 53 A HA 0.625 4.951 4.320 0.010 0.000 0.292 53 A C 0.573 177.423 177.584 -1.223 0.000 1.066 53 A CA 0.162 51.689 52.037 -0.851 0.000 0.676 53 A CB 0.586 18.874 19.000 -1.186 0.000 1.277 53 A HN 1.337 nan 8.150 nan 0.000 0.413 54 S N 0.099 115.052 115.700 -1.245 0.000 2.447 54 S HA -0.101 4.375 4.470 0.010 0.000 0.233 54 S C 1.153 175.577 174.600 -0.293 0.000 1.006 54 S CA 1.349 59.048 58.200 -0.833 0.000 0.957 54 S CB -0.525 62.423 63.200 -0.419 0.000 0.773 54 S HN 1.176 nan 8.310 nan 0.000 0.507 55 W N 0.655 121.859 121.300 -0.159 0.000 3.377 55 W HA 0.484 5.150 4.660 0.010 0.000 0.277 55 W C 0.167 176.677 176.519 -0.015 0.000 1.311 55 W CA -0.963 56.352 57.345 -0.051 0.000 1.703 55 W CB -1.288 28.170 29.460 -0.003 0.000 1.095 55 W HN 0.317 nan 8.180 nan 0.000 0.715 56 C N 4.128 123.360 119.300 -0.113 0.000 2.291 56 C HA 0.354 4.820 4.460 0.010 0.000 0.322 56 C C -0.684 174.306 174.990 -0.001 0.000 1.205 56 C CA -2.082 56.896 59.018 -0.068 0.000 1.495 56 C CB 0.672 28.204 27.740 -0.346 0.000 2.127 56 C HN -0.121 nan 8.230 nan 0.000 0.452 57 P HA -0.048 nan 4.420 nan 0.000 0.215 57 P C -1.590 175.752 177.300 0.069 0.000 1.157 57 P CA 2.053 65.194 63.100 0.067 0.000 0.868 57 P CB -0.645 31.099 31.700 0.074 0.000 0.788 58 P HA -0.116 nan 4.420 nan 0.000 0.216 58 P C 1.148 178.523 177.300 0.124 0.000 1.150 58 P CA 1.227 64.367 63.100 0.067 0.000 0.837 58 P CB -0.614 31.101 31.700 0.025 0.000 0.786 59 C N -0.899 118.461 119.300 0.101 0.000 2.432 59 C HA -0.082 4.384 4.460 0.010 0.000 0.277 59 C C 2.730 177.867 174.990 0.245 0.000 1.249 59 C CA 0.636 59.776 59.018 0.202 0.000 1.725 59 C CB -1.620 26.162 27.740 0.069 0.000 2.028 59 C HN 0.242 nan 8.230 nan 0.000 0.477 60 R N 0.773 121.367 120.500 0.157 0.000 2.120 60 R HA -0.109 4.237 4.340 0.010 0.000 0.234 60 R C 2.102 178.485 176.300 0.139 0.000 1.123 60 R CA 1.523 57.717 56.100 0.156 0.000 0.975 60 R CB -0.252 30.113 30.300 0.108 0.000 0.866 60 R HN 0.552 nan 8.270 nan 0.000 0.446 61 A N -0.560 122.345 122.820 0.142 0.000 2.072 61 A HA -0.082 4.244 4.320 0.010 0.000 0.216 61 A C 1.671 179.363 177.584 0.179 0.000 1.156 61 A CA 0.489 52.603 52.037 0.130 0.000 0.701 61 A CB -0.299 18.767 19.000 0.111 0.000 0.816 61 A HN 0.455 nan 8.150 nan 0.000 0.458 62 F N 0.716 120.706 119.950 0.067 0.000 2.374 62 F HA 0.040 4.572 4.527 0.008 0.000 0.291 62 F C 2.236 178.072 175.800 0.060 0.000 1.084 62 F CA 1.721 59.746 58.000 0.042 0.000 1.413 62 F CB -0.637 38.383 39.000 0.035 0.000 1.099 62 F HN 0.145 nan 8.300 nan 0.000 0.534 63 T N 3.102 117.661 114.554 0.008 0.000 2.624 63 T HA -0.164 4.192 4.350 0.010 0.000 0.268 63 T C -0.515 174.120 174.700 -0.109 0.000 1.041 63 T CA 2.325 64.411 62.100 -0.024 0.000 1.159 63 T CB -1.559 67.442 68.868 0.222 0.000 0.863 63 T HN 0.270 nan 8.240 nan 0.000 0.434 64 P HA -0.092 nan 4.420 nan 0.000 0.218 64 P C 1.356 178.602 177.300 -0.089 0.000 1.149 64 P CA 1.271 64.329 63.100 -0.069 0.000 0.817 64 P CB -0.092 31.589 31.700 -0.032 0.000 0.785 65 Q N -0.651 119.056 119.800 -0.154 0.000 2.079 65 Q HA -0.109 4.237 4.340 0.010 0.000 0.200 65 Q C 2.280 178.172 176.000 -0.180 0.000 0.974 65 Q CA 0.881 56.601 55.803 -0.138 0.000 0.840 65 Q CB -0.702 27.967 28.738 -0.114 0.000 0.898 65 Q HN 0.150 nan 8.270 nan 0.000 0.430 66 L N 0.709 121.639 121.223 -0.489 0.000 2.141 66 L HA -0.110 4.236 4.340 0.010 0.000 0.209 66 L C 1.920 178.866 176.870 0.127 0.000 1.094 66 L CA 1.420 56.025 54.840 -0.391 0.000 0.763 66 L CB -0.182 41.350 42.059 -0.879 0.000 0.908 66 L HN 0.202 nan 8.230 nan 0.000 0.437 67 I N -0.565 120.075 120.570 0.116 0.000 2.252 67 I HA -0.265 3.911 4.170 0.010 0.000 0.245 67 I C 1.937 178.145 176.117 0.151 0.000 1.102 67 I CA 1.206 62.591 61.300 0.141 0.000 1.385 67 I CB -0.456 37.489 38.000 -0.091 0.000 1.064 67 I HN 0.278 nan 8.210 nan 0.000 0.414 68 D N 0.603 121.049 120.400 0.076 0.000 2.097 68 D HA -0.214 4.432 4.640 0.010 0.000 0.195 68 D C 1.969 178.296 176.300 0.046 0.000 0.989 68 D CA 1.310 55.332 54.000 0.036 0.000 0.827 68 D CB -0.442 40.367 40.800 0.014 0.000 0.966 68 D HN 0.252 nan 8.370 nan 0.000 0.456 69 F N 0.214 120.161 119.950 -0.006 0.000 2.161 69 F HA -0.265 4.266 4.527 0.007 0.000 0.300 69 F C 2.344 178.217 175.800 0.123 0.000 1.089 69 F CA 1.249 59.260 58.000 0.019 0.000 1.282 69 F CB -0.199 38.851 39.000 0.084 0.000 1.010 69 F HN -0.037 nan 8.300 nan 0.000 0.485 70 Y N 1.108 121.645 120.300 0.395 0.000 2.133 70 Y HA -0.203 4.352 4.550 0.009 0.000 0.287 70 Y C 2.271 178.212 175.900 0.069 0.000 1.134 70 Y CA 1.953 60.297 58.100 0.408 0.000 1.133 70 Y CB -0.392 38.376 38.460 0.513 0.000 0.987 70 Y HN -0.101 nan 8.280 nan 0.000 0.502 71 K N -0.185 120.255 120.400 0.066 0.000 2.360 71 K HA -0.078 4.248 4.320 0.010 0.000 0.201 71 K C 1.877 178.313 176.600 -0.272 0.000 1.046 71 K CA 0.835 57.044 56.287 -0.129 0.000 0.945 71 K CB -0.122 32.357 32.500 -0.036 0.000 0.750 71 K HN 0.437 nan 8.250 nan 0.000 0.464 72 A N 0.145 122.719 122.820 -0.410 0.000 2.115 72 A HA 0.013 4.339 4.320 0.010 0.000 0.211 72 A C 0.955 178.135 177.584 -0.674 0.000 1.169 72 A CA 0.439 52.112 52.037 -0.606 0.000 0.787 72 A CB 0.121 18.603 19.000 -0.864 0.000 0.858 72 A HN 0.215 nan 8.150 nan 0.000 0.474 73 H N -2.124 116.684 119.070 -0.437 0.000 3.540 73 H HA 0.395 4.957 4.556 0.009 0.000 0.259 73 H C 1.816 176.649 175.328 -0.825 0.000 1.197 73 H CA 0.267 55.995 56.048 -0.533 0.000 1.136 73 H CB -0.315 29.092 29.762 -0.593 0.000 1.605 73 H HN 0.418 nan 8.280 nan 0.000 0.657 74 A N 1.171 123.447 122.820 -0.907 0.000 1.933 74 A HA -0.158 4.168 4.320 0.010 0.000 0.218 74 A C 2.239 179.357 177.584 -0.777 0.000 1.175 74 A CA 1.712 52.934 52.037 -1.360 0.000 0.628 74 A CB -0.077 18.201 19.000 -1.203 0.000 0.814 74 A HN 0.345 nan 8.150 nan 0.000 0.444 75 E N -0.820 119.079 120.200 -0.503 0.000 2.021 75 E HA -0.150 4.206 4.350 0.010 0.000 0.189 75 E C 2.134 178.591 176.600 -0.237 0.000 0.980 75 E CA 1.221 57.441 56.400 -0.301 0.000 0.803 75 E CB -0.063 29.502 29.700 -0.226 0.000 0.766 75 E HN 0.413 nan 8.360 nan 0.000 0.449 76 K N 1.270 121.537 120.400 -0.221 0.000 2.026 76 K HA -0.118 4.207 4.320 0.010 0.000 0.208 76 K C 1.561 178.073 176.600 -0.146 0.000 1.048 76 K CA 1.485 57.679 56.287 -0.155 0.000 0.929 76 K CB 0.105 32.526 32.500 -0.131 0.000 0.713 76 K HN -0.141 nan 8.250 nan 0.000 0.439 77 K N 1.147 121.413 120.400 -0.223 0.000 2.487 77 K HA 0.002 4.328 4.320 0.010 0.000 0.192 77 K C -0.366 176.240 176.600 0.009 0.000 1.027 77 K CA 0.121 56.330 56.287 -0.130 0.000 1.054 77 K CB -0.649 31.608 32.500 -0.405 0.000 0.824 77 K HN 0.435 nan 8.250 nan 0.000 0.510 78 N N 0.931 119.548 118.700 -0.138 0.000 2.556 78 N HA -0.228 4.518 4.740 0.010 0.000 0.288 78 N C -1.128 174.464 175.510 0.135 0.000 1.226 78 N CA 0.486 53.505 53.050 -0.052 0.000 0.719 78 N CB -0.945 37.556 38.487 0.023 0.000 0.923 78 N HN 0.211 nan 8.380 nan 0.000 0.544 79 F N -0.383 119.652 119.950 0.141 0.000 2.711 79 F HA 0.751 5.284 4.527 0.010 0.000 0.313 79 F C -0.784 175.157 175.800 0.235 0.000 1.141 79 F CA -1.139 57.001 58.000 0.232 0.000 0.941 79 F CB 1.411 40.694 39.000 0.472 0.000 1.349 79 F HN 0.084 nan 8.300 nan 0.000 0.464 80 E N 0.629 121.249 120.200 0.700 0.000 2.416 80 E HA 0.769 5.125 4.350 0.010 0.000 0.273 80 E C -2.118 174.805 176.600 0.539 0.000 0.935 80 E CA -0.879 55.872 56.400 0.585 0.000 0.784 80 E CB 2.596 32.474 29.700 0.297 0.000 1.301 80 E HN 0.690 nan 8.360 nan 0.000 0.454 81 V N 2.903 123.042 119.914 0.375 0.000 2.656 81 V HA 0.537 4.663 4.120 0.010 0.000 0.307 81 V C -0.509 175.472 176.094 -0.188 0.000 1.051 81 V CA -0.711 61.556 62.300 -0.057 0.000 0.893 81 V CB 1.711 33.201 31.823 -0.556 0.000 0.999 81 V HN 0.796 nan 8.190 nan 0.000 0.426 82 M N 5.025 124.456 119.600 -0.282 0.000 2.259 82 M HA 0.532 5.018 4.480 0.010 0.000 0.304 82 M C -1.390 174.805 176.300 -0.174 0.000 1.019 82 M CA -0.642 54.545 55.300 -0.189 0.000 0.922 82 M CB 1.678 34.140 32.600 -0.230 0.000 1.600 82 M HN 0.612 nan 8.290 nan 0.000 0.433 83 L N 5.982 127.192 121.223 -0.021 0.000 2.367 83 L HA 0.348 4.694 4.340 0.010 0.000 0.275 83 L C -1.099 175.771 176.870 0.000 0.000 1.129 83 L CA -0.118 54.742 54.840 0.034 0.000 0.839 83 L CB 0.541 42.706 42.059 0.175 0.000 1.133 83 L HN 0.644 nan 8.230 nan 0.000 0.453 84 I N 4.494 124.986 120.570 -0.129 0.000 2.437 84 I HA 0.125 4.301 4.170 0.010 0.000 0.279 84 I C 0.260 176.408 176.117 0.052 0.000 1.028 84 I CA -0.160 61.076 61.300 -0.106 0.000 1.142 84 I CB 1.214 38.881 38.000 -0.555 0.000 1.266 84 I HN 0.479 nan 8.210 nan 0.000 0.461 85 S N 5.477 121.361 115.700 0.307 0.000 2.499 85 S HA 0.245 4.721 4.470 0.010 0.000 0.275 85 S C -0.096 174.866 174.600 0.604 0.000 1.257 85 S CA -0.186 58.295 58.200 0.469 0.000 1.050 85 S CB 0.397 64.072 63.200 0.792 0.000 0.937 85 S HN 0.486 nan 8.310 nan 0.000 0.490 86 W N 3.085 124.516 121.300 0.218 0.000 3.325 86 W HA 0.330 4.997 4.660 0.012 0.000 0.370 86 W C 0.176 176.942 176.519 0.412 0.000 1.169 86 W CA -1.420 56.091 57.345 0.276 0.000 1.874 86 W CB -0.638 28.943 29.460 0.203 0.000 1.076 86 W HN 0.614 nan 8.180 nan 0.000 0.684 87 D N 0.698 121.452 120.400 0.591 0.000 2.378 87 D HA -0.050 4.596 4.640 0.010 0.000 0.238 87 D C 1.351 178.011 176.300 0.600 0.000 1.180 87 D CA 0.567 54.899 54.000 0.553 0.000 0.895 87 D CB 0.786 41.822 40.800 0.393 0.000 1.192 87 D HN 0.376 nan 8.370 nan 0.000 0.438 88 E N -0.890 119.579 120.200 0.448 0.000 2.474 88 E HA 0.070 4.426 4.350 0.010 0.000 0.195 88 E C 0.108 176.865 176.600 0.262 0.000 1.039 88 E CA -0.282 56.304 56.400 0.311 0.000 0.881 88 E CB 0.263 30.054 29.700 0.151 0.000 0.970 88 E HN 0.257 nan 8.360 nan 0.000 0.486 89 S N -1.212 114.576 115.700 0.147 0.000 2.565 89 S HA 0.592 5.068 4.470 0.010 0.000 0.269 89 S C 0.558 174.817 174.600 -0.568 0.000 1.153 89 S CA -0.416 57.766 58.200 -0.030 0.000 0.835 89 S CB 1.361 64.568 63.200 0.013 0.000 1.122 89 S HN 0.036 nan 8.310 nan 0.000 0.462 90 A N 1.223 123.713 122.820 -0.551 0.000 1.933 90 A HA -0.011 4.315 4.320 0.010 0.000 0.218 90 A C 1.941 179.400 177.584 -0.207 0.000 1.175 90 A CA 1.525 53.205 52.037 -0.596 0.000 0.628 90 A CB -0.848 18.096 19.000 -0.093 0.000 0.814 90 A HN 0.836 nan 8.150 nan 0.000 0.444 91 E N 0.712 120.854 120.200 -0.096 0.000 2.047 91 E HA -0.168 4.188 4.350 0.010 0.000 0.191 91 E C 1.452 178.056 176.600 0.007 0.000 0.987 91 E CA 1.301 57.694 56.400 -0.011 0.000 0.799 91 E CB -0.548 29.156 29.700 0.005 0.000 0.752 91 E HN 0.605 nan 8.360 nan 0.000 0.449 92 D N 0.443 120.839 120.400 -0.007 0.000 2.123 92 D HA -0.158 4.488 4.640 0.010 0.000 0.196 92 D C 1.882 178.231 176.300 0.083 0.000 0.992 92 D CA 0.717 54.742 54.000 0.043 0.000 0.833 92 D CB -0.451 40.389 40.800 0.067 0.000 0.954 92 D HN 0.112 nan 8.370 nan 0.000 0.455 93 F N 2.189 122.060 119.950 -0.131 0.000 2.069 93 F HA -0.223 4.310 4.527 0.010 0.000 0.298 93 F C 2.348 178.211 175.800 0.105 0.000 1.113 93 F CA 1.751 59.740 58.000 -0.018 0.000 1.214 93 F CB -0.125 38.703 39.000 -0.287 0.000 0.978 93 F HN -0.228 nan 8.300 nan 0.000 0.474 94 K N 0.237 120.753 120.400 0.193 0.000 2.015 94 K HA -0.259 4.067 4.320 0.010 0.000 0.216 94 K C 1.821 178.425 176.600 0.007 0.000 1.052 94 K CA 2.335 58.702 56.287 0.134 0.000 0.937 94 K CB -0.501 32.078 32.500 0.132 0.000 0.719 94 K HN 0.312 nan 8.250 nan 0.000 0.446 95 D N -0.684 119.730 120.400 0.024 0.000 2.178 95 D HA -0.165 4.481 4.640 0.010 0.000 0.202 95 D C 1.808 178.113 176.300 0.009 0.000 0.974 95 D CA 0.880 54.884 54.000 0.007 0.000 0.841 95 D CB -0.308 40.510 40.800 0.031 0.000 0.953 95 D HN 0.308 nan 8.370 nan 0.000 0.478 96 Y N 0.552 120.785 120.300 -0.113 0.000 2.163 96 Y HA -0.259 4.297 4.550 0.009 0.000 0.288 96 Y C 2.206 178.011 175.900 -0.157 0.000 1.136 96 Y CA 1.090 59.120 58.100 -0.117 0.000 1.147 96 Y CB -0.612 37.791 38.460 -0.095 0.000 0.987 96 Y HN -0.061 nan 8.280 nan 0.000 0.509 97 Y N 0.485 120.482 120.300 -0.506 0.000 2.314 97 Y HA 0.006 4.562 4.550 0.009 0.000 0.293 97 Y C 2.357 178.016 175.900 -0.402 0.000 1.129 97 Y CA 0.879 58.623 58.100 -0.594 0.000 1.201 97 Y CB -0.929 37.033 38.460 -0.830 0.000 0.999 97 Y HN 0.138 nan 8.280 nan 0.000 0.541 98 A N 0.528 123.078 122.820 -0.450 0.000 2.032 98 A HA -0.232 4.094 4.320 0.010 0.000 0.221 98 A C 2.096 179.413 177.584 -0.444 0.000 1.165 98 A CA 1.980 53.756 52.037 -0.434 0.000 0.645 98 A CB -0.552 18.316 19.000 -0.219 0.000 0.807 98 A HN 0.549 nan 8.150 nan 0.000 0.453 99 K N -1.394 118.758 120.400 -0.414 0.000 2.444 99 K HA 0.223 4.549 4.320 0.010 0.000 0.193 99 K C 0.059 176.358 176.600 -0.502 0.000 1.024 99 K CA 0.101 56.165 56.287 -0.373 0.000 1.077 99 K CB 0.071 32.410 32.500 -0.269 0.000 0.833 99 K HN 0.496 nan 8.250 nan 0.000 0.517 100 M N 1.125 120.309 119.600 -0.694 0.000 2.423 100 M HA 0.156 4.642 4.480 0.010 0.000 0.335 100 M C -1.674 174.044 176.300 -0.970 0.000 1.177 100 M CA -2.028 52.681 55.300 -0.984 0.000 1.038 100 M CB 1.423 33.405 32.600 -1.030 0.000 1.641 100 M HN -0.194 nan 8.290 nan 0.000 0.455 101 P HA 0.018 nan 4.420 nan 0.000 0.224 101 P C -0.162 176.897 177.300 -0.401 0.000 1.159 101 P CA 0.769 63.513 63.100 -0.593 0.000 0.824 101 P CB 0.083 31.560 31.700 -0.372 0.000 0.833 102 W N 1.182 122.290 121.300 -0.321 0.000 1.630 102 W HA 0.404 5.069 4.660 0.009 0.000 0.457 102 W C 0.153 176.736 176.519 0.107 0.000 2.070 102 W CA -0.591 56.629 57.345 -0.208 0.000 2.294 102 W CB -1.591 27.585 29.460 -0.473 0.000 1.666 102 W HN -0.343 nan 8.180 nan 0.000 0.818 103 L N 0.940 122.475 121.223 0.519 0.000 2.448 103 L HA 0.740 5.086 4.340 0.010 0.000 0.258 103 L C 0.067 177.075 176.870 0.229 0.000 1.104 103 L CA -1.299 53.743 54.840 0.337 0.000 0.800 103 L CB 0.508 42.667 42.059 0.167 0.000 1.241 103 L HN 0.686 nan 8.230 nan 0.000 0.472 104 A N 0.751 123.569 122.820 -0.003 0.000 2.517 104 A HA 0.587 4.913 4.320 0.010 0.000 0.297 104 A C -1.512 176.075 177.584 0.006 0.000 1.050 104 A CA -0.583 51.375 52.037 -0.131 0.000 0.694 104 A CB 1.048 19.606 19.000 -0.736 0.000 1.277 104 A HN 0.531 nan 8.150 nan 0.000 0.400 105 L N 4.109 125.389 121.223 0.095 0.000 2.477 105 L HA 0.386 4.732 4.340 0.010 0.000 0.272 105 L C -1.911 174.987 176.870 0.046 0.000 1.157 105 L CA -1.108 53.814 54.840 0.136 0.000 0.889 105 L CB 0.019 42.215 42.059 0.228 0.000 1.158 105 L HN 0.478 nan 8.230 nan 0.000 0.473 106 P HA -0.135 nan 4.420 nan 0.000 0.264 106 P C 0.601 177.747 177.300 -0.257 0.000 1.183 106 P CA 0.329 63.372 63.100 -0.095 0.000 0.763 106 P CB 0.287 31.977 31.700 -0.016 0.000 0.807 107 F N 3.974 123.461 119.950 -0.771 0.000 2.120 107 F HA -0.270 4.263 4.527 0.010 0.000 0.300 107 F C 2.006 177.629 175.800 -0.295 0.000 1.095 107 F CA 1.772 59.320 58.000 -0.753 0.000 1.249 107 F CB -0.155 38.209 39.000 -1.060 0.000 0.995 107 F HN 0.278 nan 8.300 nan 0.000 0.480 108 E N -0.411 119.670 120.200 -0.198 0.000 2.273 108 E HA -0.261 4.095 4.350 0.010 0.000 0.198 108 E C 0.672 177.145 176.600 -0.211 0.000 1.002 108 E CA 1.125 57.432 56.400 -0.154 0.000 0.828 108 E CB -1.146 28.536 29.700 -0.030 0.000 0.747 108 E HN 0.420 nan 8.360 nan 0.000 0.491 109 D N 1.031 121.317 120.400 -0.190 0.000 2.713 109 D HA 0.031 4.677 4.640 0.010 0.000 0.229 109 D C 0.830 177.025 176.300 -0.174 0.000 1.136 109 D CA -0.167 53.754 54.000 -0.131 0.000 1.010 109 D CB 0.055 40.854 40.800 -0.001 0.000 1.084 109 D HN -0.137 nan 8.370 nan 0.000 0.495 110 R N 1.148 121.487 120.500 -0.269 0.000 2.081 110 R HA -0.108 4.238 4.340 0.010 0.000 0.235 110 R C 1.739 177.959 176.300 -0.134 0.000 1.131 110 R CA 0.872 56.824 56.100 -0.247 0.000 0.960 110 R CB -0.181 29.954 30.300 -0.274 0.000 0.856 110 R HN 0.346 nan 8.270 nan 0.000 0.436 111 K N -0.423 119.851 120.400 -0.209 0.000 2.103 111 K HA -0.098 4.228 4.320 0.010 0.000 0.207 111 K C 2.109 178.718 176.600 0.014 0.000 1.048 111 K CA 1.450 57.588 56.287 -0.249 0.000 0.930 111 K CB -0.367 31.696 32.500 -0.728 0.000 0.716 111 K HN 0.322 nan 8.250 nan 0.000 0.444 112 G N 1.518 110.377 108.800 0.098 0.000 2.418 112 G HA2 -0.275 3.691 3.960 0.010 0.000 0.217 112 G HA3 -0.275 3.691 3.960 0.010 0.000 0.217 112 G C 1.522 176.622 174.900 0.333 0.000 1.158 112 G CA 1.277 46.584 45.100 0.344 0.000 0.771 112 G HN 0.360 nan 8.290 nan 0.000 0.545 113 M N 0.245 119.980 119.600 0.225 0.000 2.319 113 M HA 0.238 4.724 4.480 0.010 0.000 0.265 113 M C 1.889 178.390 176.300 0.334 0.000 1.068 113 M CA 1.694 57.168 55.300 0.290 0.000 1.118 113 M CB -0.481 32.261 32.600 0.238 0.000 1.395 113 M HN 0.235 nan 8.290 nan 0.000 0.435 114 E N -0.068 120.268 120.200 0.226 0.000 2.106 114 E HA -0.139 4.217 4.350 0.010 0.000 0.192 114 E C 1.805 178.553 176.600 0.247 0.000 0.984 114 E CA 1.361 57.878 56.400 0.195 0.000 0.806 114 E CB -0.481 29.278 29.700 0.099 0.000 0.750 114 E HN 0.617 nan 8.360 nan 0.000 0.458 115 F N 1.539 121.584 119.950 0.158 0.000 2.084 115 F HA -0.145 4.388 4.527 0.010 0.000 0.296 115 F C 1.961 177.825 175.800 0.106 0.000 1.111 115 F CA 1.285 59.358 58.000 0.121 0.000 1.224 115 F CB -0.115 38.984 39.000 0.165 0.000 0.991 115 F HN -0.111 nan 8.300 nan 0.000 0.471 116 L N -0.615 120.812 121.223 0.341 0.000 2.131 116 L HA -0.213 4.133 4.340 0.010 0.000 0.210 116 L C 2.306 179.430 176.870 0.424 0.000 1.092 116 L CA 1.627 56.677 54.840 0.351 0.000 0.759 116 L CB -1.134 41.229 42.059 0.508 0.000 0.903 116 L HN 0.158 nan 8.230 nan 0.000 0.435 117 T N -1.184 113.629 114.554 0.432 0.000 2.708 117 T HA -0.173 4.183 4.350 0.010 0.000 0.266 117 T C 1.922 176.671 174.700 0.081 0.000 1.037 117 T CA 1.955 64.234 62.100 0.299 0.000 1.146 117 T CB -0.234 68.885 68.868 0.418 0.000 0.865 117 T HN 0.338 nan 8.240 nan 0.000 0.435 118 T N 1.071 115.636 114.554 0.017 0.000 2.777 118 T HA -0.014 4.342 4.350 0.010 0.000 0.266 118 T C 2.264 176.850 174.700 -0.191 0.000 1.040 118 T CA 1.262 63.310 62.100 -0.088 0.000 1.141 118 T CB -0.851 67.941 68.868 -0.126 0.000 0.868 118 T HN 0.504 nan 8.240 nan 0.000 0.444 119 G N 0.533 109.139 108.800 -0.324 0.000 2.440 119 G HA2 -0.149 3.817 3.960 0.010 0.000 0.218 119 G HA3 -0.149 3.817 3.960 0.010 0.000 0.218 119 G C 1.008 175.640 174.900 -0.448 0.000 1.154 119 G CA 0.415 45.210 45.100 -0.508 0.000 0.767 119 G HN 0.486 nan 8.290 nan 0.000 0.552 120 F N 0.424 120.254 119.950 -0.200 0.000 2.797 120 F HA 0.228 4.761 4.527 0.010 0.000 0.302 120 F C 1.010 176.692 175.800 -0.198 0.000 1.130 120 F CA -0.122 57.769 58.000 -0.182 0.000 1.387 120 F CB 0.042 38.930 39.000 -0.187 0.000 1.107 120 F HN 0.115 nan 8.300 nan 0.000 0.577 121 D N 0.715 121.085 120.400 -0.049 0.000 2.689 121 D HA -0.186 4.460 4.640 0.010 0.000 0.237 121 D C -0.546 175.717 176.300 -0.063 0.000 1.148 121 D CA 0.177 54.145 54.000 -0.053 0.000 0.656 121 D CB -0.968 39.801 40.800 -0.052 0.000 1.050 121 D HN -0.032 nan 8.370 nan 0.000 0.426 122 V N 1.293 121.133 119.914 -0.125 0.000 2.421 122 V HA 0.039 4.165 4.120 0.010 0.000 0.271 122 V C 1.678 177.812 176.094 0.066 0.000 1.031 122 V CA 0.485 62.671 62.300 -0.189 0.000 1.032 122 V CB 1.244 32.739 31.823 -0.546 0.000 1.009 122 V HN 0.201 nan 8.190 nan 0.000 0.477 123 K N 2.737 123.167 120.400 0.051 0.000 2.353 123 K HA 0.222 4.548 4.320 0.010 0.000 0.195 123 K C 0.429 177.160 176.600 0.220 0.000 1.031 123 K CA 0.333 56.707 56.287 0.145 0.000 1.079 123 K CB 0.568 33.107 32.500 0.066 0.000 0.857 123 K HN 0.826 nan 8.250 nan 0.000 0.535 124 S N 0.002 115.768 115.700 0.110 0.000 2.611 124 S HA 0.484 4.960 4.470 0.010 0.000 0.270 124 S C -1.112 173.349 174.600 -0.232 0.000 1.131 124 S CA -1.313 56.923 58.200 0.061 0.000 0.826 124 S CB 0.768 64.005 63.200 0.062 0.000 1.095 124 S HN 0.195 nan 8.310 nan 0.000 0.461 125 I N -1.656 118.760 120.570 -0.256 0.000 2.892 125 I HA 0.802 4.978 4.170 0.010 0.000 0.306 125 I C -2.818 173.187 176.117 -0.186 0.000 1.078 125 I CA -2.800 58.286 61.300 -0.356 0.000 1.032 125 I CB 2.121 39.750 38.000 -0.619 0.000 1.229 125 I HN 0.503 nan 8.210 nan 0.000 0.435 126 P HA 0.263 nan 4.420 nan 0.000 0.274 126 P C -0.766 176.455 177.300 -0.132 0.000 1.231 126 P CA 0.017 63.037 63.100 -0.133 0.000 0.790 126 P CB 1.213 32.958 31.700 0.076 0.000 0.951 127 T N 2.246 116.755 114.554 -0.074 0.000 2.881 127 T HA 0.452 4.808 4.350 0.010 0.000 0.290 127 T C -0.955 173.850 174.700 0.174 0.000 1.000 127 T CA -0.307 61.767 62.100 -0.042 0.000 0.978 127 T CB 0.896 69.654 68.868 -0.183 0.000 0.997 127 T HN 0.249 nan 8.240 nan 0.000 0.443 128 L N 4.758 126.044 121.223 0.105 0.000 2.376 128 L HA 0.787 5.133 4.340 0.010 0.000 0.275 128 L C -1.371 175.583 176.870 0.141 0.000 0.987 128 L CA -0.523 54.417 54.840 0.167 0.000 0.828 128 L CB 1.495 43.572 42.059 0.029 0.000 1.249 128 L HN 0.464 nan 8.230 nan 0.000 0.409 129 V N 4.220 124.243 119.914 0.182 0.000 2.487 129 V HA 0.747 4.873 4.120 0.010 0.000 0.298 129 V C 0.485 176.713 176.094 0.223 0.000 1.028 129 V CA -0.485 61.897 62.300 0.137 0.000 0.860 129 V CB 1.650 33.411 31.823 -0.103 0.000 0.991 129 V HN 0.862 nan 8.190 nan 0.000 0.427 130 G N 3.158 112.061 108.800 0.171 0.000 2.332 130 G HA2 0.634 4.600 3.960 0.010 0.000 0.310 130 G HA3 0.634 4.600 3.960 0.010 0.000 0.310 130 G C -0.603 174.235 174.900 -0.103 0.000 1.123 130 G CA -0.372 44.547 45.100 -0.301 0.000 0.873 130 G HN 1.056 nan 8.290 nan 0.000 0.460 131 V N 0.138 119.993 119.914 -0.098 0.000 2.789 131 V HA 0.651 4.777 4.120 0.010 0.000 0.311 131 V C -0.242 175.817 176.094 -0.059 0.000 1.073 131 V CA -1.335 60.978 62.300 0.022 0.000 0.921 131 V CB 1.961 33.876 31.823 0.153 0.000 1.009 131 V HN 0.805 nan 8.190 nan 0.000 0.426 132 E N 3.052 123.235 120.200 -0.027 0.000 2.166 132 E HA 0.451 4.807 4.350 0.010 0.000 0.279 132 E C 1.284 177.880 176.600 -0.007 0.000 1.095 132 E CA 0.340 56.725 56.400 -0.024 0.000 0.888 132 E CB 1.461 31.157 29.700 -0.006 0.000 1.041 132 E HN 1.050 nan 8.360 nan 0.000 0.414 133 A N 5.035 127.849 122.820 -0.009 0.000 1.986 133 A HA -0.232 4.093 4.320 0.010 0.000 0.220 133 A C 1.416 179.019 177.584 0.031 0.000 1.171 133 A CA 1.835 53.873 52.037 0.002 0.000 0.640 133 A CB -0.171 18.840 19.000 0.018 0.000 0.811 133 A HN 0.732 nan 8.150 nan 0.000 0.451 134 D N -0.889 119.532 120.400 0.036 0.000 2.249 134 D HA -0.040 4.606 4.640 0.010 0.000 0.205 134 D C 2.214 178.550 176.300 0.061 0.000 0.962 134 D CA 1.543 55.572 54.000 0.048 0.000 0.860 134 D CB -0.064 40.758 40.800 0.036 0.000 0.955 134 D HN 0.609 nan 8.370 nan 0.000 0.505 135 S N -1.222 114.515 115.700 0.062 0.000 2.505 135 S HA 0.295 4.771 4.470 0.010 0.000 0.216 135 S C 1.748 176.422 174.600 0.124 0.000 1.018 135 S CA 0.647 58.892 58.200 0.075 0.000 0.911 135 S CB 0.690 63.921 63.200 0.052 0.000 0.818 135 S HN 0.207 nan 8.310 nan 0.000 0.497 136 G N 1.948 110.837 108.800 0.149 0.000 2.168 136 G HA2 -0.249 3.717 3.960 0.010 0.000 0.257 136 G HA3 -0.249 3.717 3.960 0.010 0.000 0.257 136 G C -0.169 174.896 174.900 0.275 0.000 0.997 136 G CA 0.141 45.421 45.100 0.299 0.000 0.708 136 G HN 0.570 nan 8.290 nan 0.000 0.520 137 N N -0.211 118.575 118.700 0.142 0.000 2.529 137 N HA 0.359 5.105 4.740 0.010 0.000 0.278 137 N C 0.567 176.143 175.510 0.110 0.000 1.146 137 N CA -0.307 52.805 53.050 0.103 0.000 0.980 137 N CB 0.887 39.407 38.487 0.055 0.000 1.124 137 N HN 0.203 nan 8.380 nan 0.000 0.458 138 I N 3.680 124.318 120.570 0.113 0.000 2.421 138 I HA -0.037 4.139 4.170 0.010 0.000 0.291 138 I C 1.545 177.700 176.117 0.064 0.000 1.089 138 I CA -0.329 61.050 61.300 0.130 0.000 1.354 138 I CB 0.552 38.644 38.000 0.153 0.000 1.413 138 I HN 0.441 nan 8.210 nan 0.000 0.513 139 I N 3.844 124.428 120.570 0.025 0.000 2.141 139 I HA -0.072 4.104 4.170 0.010 0.000 0.236 139 I C 1.284 177.406 176.117 0.008 0.000 1.071 139 I CA 1.499 62.785 61.300 -0.023 0.000 1.345 139 I CB -0.669 37.265 38.000 -0.109 0.000 1.066 139 I HN 0.494 nan 8.210 nan 0.000 0.406 140 T N -1.081 113.497 114.554 0.040 0.000 2.893 140 T HA 0.348 4.704 4.350 0.010 0.000 0.291 140 T C 0.377 175.165 174.700 0.147 0.000 1.028 140 T CA -0.314 61.856 62.100 0.117 0.000 0.995 140 T CB 1.841 70.830 68.868 0.203 0.000 1.051 140 T HN 0.065 nan 8.240 nan 0.000 0.470 141 T N 2.228 116.852 114.554 0.118 0.000 3.040 141 T HA 0.161 4.517 4.350 0.010 0.000 0.266 141 T C 0.935 175.660 174.700 0.041 0.000 1.005 141 T CA 0.040 62.189 62.100 0.082 0.000 0.906 141 T CB 0.047 68.949 68.868 0.057 0.000 1.082 141 T HN 0.755 nan 8.240 nan 0.000 0.531 142 Q N -0.651 119.183 119.800 0.056 0.000 2.110 142 Q HA 0.565 4.911 4.340 0.010 0.000 0.232 142 Q C 1.540 177.465 176.000 -0.124 0.000 0.810 142 Q CA -0.115 55.665 55.803 -0.039 0.000 1.083 142 Q CB 0.338 29.054 28.738 -0.037 0.000 1.193 142 Q HN 0.202 nan 8.270 nan 0.000 0.471 143 A N 1.705 124.512 122.820 -0.021 0.000 1.972 143 A HA -0.217 4.109 4.320 0.010 0.000 0.219 143 A C 2.199 179.533 177.584 -0.416 0.000 1.169 143 A CA 1.692 53.623 52.037 -0.176 0.000 0.635 143 A CB -0.331 18.709 19.000 0.067 0.000 0.810 143 A HN 0.381 nan 8.150 nan 0.000 0.446 144 R N 0.069 120.362 120.500 -0.344 0.000 2.073 144 R HA -0.079 4.267 4.340 0.010 0.000 0.234 144 R C 1.820 177.802 176.300 -0.531 0.000 1.134 144 R CA 2.790 58.550 56.100 -0.567 0.000 0.952 144 R CB -1.769 28.178 30.300 -0.588 0.000 0.850 144 R HN 0.307 nan 8.270 nan 0.000 0.433 145 T N 1.169 115.484 114.554 -0.398 0.000 2.737 145 T HA 0.005 4.361 4.350 0.010 0.000 0.265 145 T C 1.565 176.035 174.700 -0.383 0.000 1.038 145 T CA 1.600 63.504 62.100 -0.326 0.000 1.144 145 T CB -0.077 68.644 68.868 -0.246 0.000 0.866 145 T HN 0.107 nan 8.240 nan 0.000 0.434 146 M N 0.941 120.179 119.600 -0.604 0.000 2.476 146 M HA 0.093 4.579 4.480 0.010 0.000 0.262 146 M C 2.265 178.001 176.300 -0.941 0.000 1.079 146 M CA 0.526 55.259 55.300 -0.944 0.000 1.104 146 M CB -1.220 30.297 32.600 -1.804 0.000 1.409 146 M HN 0.118 nan 8.290 nan 0.000 0.467 147 V N 0.432 119.878 119.914 -0.780 0.000 2.407 147 V HA -0.180 3.946 4.120 0.010 0.000 0.248 147 V C 2.545 178.576 176.094 -0.105 0.000 1.055 147 V CA 1.747 63.742 62.300 -0.508 0.000 1.049 147 V CB -0.888 30.666 31.823 -0.450 0.000 0.662 147 V HN 0.437 nan 8.190 nan 0.000 0.455 148 V N -2.204 117.665 119.914 -0.074 0.000 2.535 148 V HA -0.013 4.113 4.120 0.010 0.000 0.246 148 V C 2.118 178.211 176.094 -0.003 0.000 1.045 148 V CA 1.376 63.686 62.300 0.016 0.000 1.058 148 V CB -0.606 31.235 31.823 0.030 0.000 0.689 148 V HN 0.431 nan 8.190 nan 0.000 0.461 149 K N 0.371 120.725 120.400 -0.076 0.000 2.228 149 K HA 0.027 4.353 4.320 0.010 0.000 0.202 149 K C 0.544 177.157 176.600 0.021 0.000 1.051 149 K CA 1.387 57.647 56.287 -0.044 0.000 0.960 149 K CB 0.013 32.456 32.500 -0.095 0.000 0.743 149 K HN 0.556 nan 8.250 nan 0.000 0.458 150 D N 0.329 120.755 120.400 0.044 0.000 2.943 150 D HA 0.104 4.750 4.640 0.010 0.000 0.347 150 D C -1.846 174.701 176.300 0.412 0.000 1.305 150 D CA -1.948 52.195 54.000 0.239 0.000 0.870 150 D CB 0.799 41.842 40.800 0.406 0.000 1.081 150 D HN -0.112 nan 8.370 nan 0.000 0.492 151 P HA -0.180 nan 4.420 nan 0.000 0.220 151 P C 0.968 178.494 177.300 0.377 0.000 1.144 151 P CA 0.951 64.286 63.100 0.392 0.000 0.800 151 P CB 0.507 32.337 31.700 0.218 0.000 0.772 152 E N -1.108 119.269 120.200 0.294 0.000 2.250 152 E HA 0.141 4.497 4.350 0.010 0.000 0.192 152 E C 1.170 177.741 176.600 -0.048 0.000 0.986 152 E CA 0.764 57.276 56.400 0.187 0.000 0.849 152 E CB -0.051 29.715 29.700 0.110 0.000 0.797 152 E HN 0.167 nan 8.360 nan 0.000 0.482 153 A N 0.695 123.618 122.820 0.172 0.000 3.568 153 A HA -0.223 4.103 4.320 0.010 0.000 0.216 153 A C 1.236 178.882 177.584 0.104 0.000 1.313 153 A CA 1.084 53.184 52.037 0.106 0.000 1.112 153 A CB -2.129 16.478 19.000 -0.656 0.000 1.102 153 A HN 0.237 nan 8.150 nan 0.000 0.791 154 K N -0.257 120.250 120.400 0.178 0.000 1.991 154 K HA -0.156 4.170 4.320 0.010 0.000 0.212 154 K C 0.544 177.228 176.600 0.141 0.000 1.049 154 K CA 1.806 58.171 56.287 0.131 0.000 0.932 154 K CB -0.192 32.395 32.500 0.145 0.000 0.717 154 K HN 0.540 nan 8.250 nan 0.000 0.441 155 D N -0.250 120.296 120.400 0.243 0.000 2.325 155 D HA 0.036 4.682 4.640 0.010 0.000 0.225 155 D C -0.104 176.052 176.300 -0.241 0.000 1.096 155 D CA -0.159 53.930 54.000 0.148 0.000 0.844 155 D CB -0.353 40.656 40.800 0.350 0.000 0.925 155 D HN -0.007 nan 8.370 nan 0.000 0.513 156 F N 2.931 122.558 119.950 -0.539 0.000 2.642 156 F HA 0.058 4.590 4.527 0.007 0.000 0.371 156 F C -1.461 173.971 175.800 -0.614 0.000 1.120 156 F CA -1.396 55.954 58.000 -1.084 0.000 1.331 156 F CB 0.794 39.488 39.000 -0.510 0.000 1.044 156 F HN -0.068 nan 8.300 nan 0.000 0.594 157 P HA 0.055 nan 4.420 nan 0.000 0.241 157 P C -0.993 175.910 177.300 -0.661 0.000 1.783 157 P CA -0.045 62.032 63.100 -1.705 0.000 1.052 157 P CB -0.297 30.472 31.700 -1.552 0.000 1.594 158 W N -1.564 119.692 121.300 -0.073 0.000 6.486 158 W HA -0.144 4.522 4.660 0.010 0.000 0.411 158 W C -2.299 174.197 176.519 -0.038 0.000 1.595 158 W CA -0.946 56.387 57.345 -0.019 0.000 1.075 158 W CB -2.819 26.650 29.460 0.014 0.000 2.798 158 W HN 0.273 nan 8.180 nan 0.000 1.534 159 P HA -0.035 nan 4.420 nan 0.000 0.262 159 P C 0.747 178.081 177.300 0.058 0.000 1.182 159 P CA 1.220 64.332 63.100 0.021 0.000 0.761 159 P CB 0.208 31.893 31.700 -0.024 0.000 0.795 160 N N 0.364 119.097 118.700 0.054 0.000 2.162 160 N HA 0.098 4.844 4.740 0.010 0.000 0.232 160 N C -0.142 175.389 175.510 0.036 0.000 1.361 160 N CA -0.404 52.675 53.050 0.049 0.000 0.786 160 N CB 0.037 38.560 38.487 0.060 0.000 1.290 160 N HN 0.034 nan 8.380 nan 0.000 0.505 161 V N -0.145 119.787 119.914 0.030 0.000 2.868 161 V HA 0.536 4.662 4.120 0.010 0.000 0.227 161 V C 0.948 177.051 176.094 0.015 0.000 1.136 161 V CA 1.737 64.052 62.300 0.025 0.000 1.206 161 V CB 0.290 32.132 31.823 0.031 0.000 0.997 161 V HN 0.627 nan 8.190 nan 0.000 0.505 162 E N 0.000 120.207 120.200 0.012 0.000 2.725 162 E HA 0.000 4.356 4.350 0.010 0.000 0.291 162 E CA 0.000 nan 56.400 nan 0.000 0.976 162 E CB 0.000 nan 29.700 nan 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440