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 2oju_1_A DATA FIRST_RESID 3 DATA SEQUENCE VDGGMSVTLH TDVGDIKIEV FcERTPKTcE NFLALCASNY YNGCIFHRNI DATA SEQUENCE KGFMVQTGDP TGTGRGGNSI WGKKFEDEYS EYLKHNVRGV VSMANNGPNT DATA SEQUENCE NGSQFFITYG KQPHLDMKYT VFGKVIDGLE TLDELEKLPV NEKTYRPLND DATA SEQUENCE VHIKDITIHA NPF 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.108 176.094 0.023 0.000 1.182 3 V CA 0.000 62.310 62.300 0.017 0.000 1.235 3 V CB 0.000 31.831 31.823 0.014 0.000 1.184 4 D N 2.544 122.959 120.400 0.026 0.000 2.744 4 D HA 0.640 5.280 4.640 0.000 0.000 0.304 4 D C 1.084 177.404 176.300 0.034 0.000 1.179 4 D CA 0.131 54.150 54.000 0.032 0.000 1.024 4 D CB 1.688 42.508 40.800 0.034 0.000 1.453 4 D HN 0.413 nan 8.370 nan 0.000 0.529 5 G N -1.682 107.142 108.800 0.040 0.000 2.920 5 G HA2 0.483 4.443 3.960 0.000 0.000 0.208 5 G HA3 0.483 4.443 3.960 0.000 0.000 0.208 5 G C 0.925 175.849 174.900 0.040 0.000 1.159 5 G CA 0.269 45.393 45.100 0.039 0.000 0.784 5 G HN 1.126 nan 8.290 nan 0.000 0.535 6 G N -0.967 107.860 108.800 0.044 0.000 2.728 6 G HA2 0.042 4.002 3.960 0.000 0.000 0.294 6 G HA3 0.042 4.002 3.960 0.000 0.000 0.294 6 G C -0.758 174.174 174.900 0.054 0.000 1.342 6 G CA -0.300 44.830 45.100 0.050 0.000 0.866 6 G HN 0.427 nan 8.290 nan 0.000 0.534 7 M N 0.837 120.470 119.600 0.055 0.000 2.197 7 M HA 0.684 5.164 4.480 0.000 0.000 0.301 7 M C -0.064 176.272 176.300 0.060 0.000 0.987 7 M CA -0.140 55.198 55.300 0.063 0.000 0.921 7 M CB 2.306 34.943 32.600 0.061 0.000 1.569 7 M HN 0.801 nan 8.290 nan 0.000 0.431 8 S N 1.517 117.279 115.700 0.103 0.000 2.632 8 S HA 0.927 5.398 4.470 0.000 0.000 0.289 8 S C -1.323 173.401 174.600 0.206 0.000 1.115 8 S CA -0.851 57.417 58.200 0.114 0.000 0.889 8 S CB 2.243 65.484 63.200 0.068 0.000 1.116 8 S HN 0.451 nan 8.310 nan 0.000 0.486 9 V N 1.449 121.478 119.914 0.191 0.000 2.686 9 V HA 0.533 4.653 4.120 0.000 0.000 0.306 9 V C -0.589 175.584 176.094 0.131 0.000 1.065 9 V CA -0.568 61.821 62.300 0.148 0.000 0.894 9 V CB 2.254 34.166 31.823 0.148 0.000 1.004 9 V HN 0.923 nan 8.190 nan 0.000 0.424 10 T N 5.961 120.547 114.554 0.054 0.000 2.771 10 T HA 0.599 4.949 4.350 0.000 0.000 0.281 10 T C -0.353 174.193 174.700 -0.257 0.000 0.982 10 T CA -0.270 61.796 62.100 -0.057 0.000 0.978 10 T CB 0.692 69.543 68.868 -0.027 0.000 0.930 10 T HN 0.365 nan 8.240 nan 0.000 0.447 11 L N 4.801 125.933 121.223 -0.150 0.000 2.257 11 L HA 0.363 4.703 4.340 0.000 0.000 0.290 11 L C 0.274 177.066 176.870 -0.129 0.000 1.044 11 L CA -0.847 53.950 54.840 -0.072 0.000 0.810 11 L CB 0.439 42.569 42.059 0.120 0.000 1.193 11 L HN 0.556 nan 8.230 nan 0.000 0.425 12 H N 2.430 121.574 119.070 0.123 0.000 2.820 12 H HA 0.219 4.775 4.556 0.000 0.000 0.278 12 H C 0.289 175.701 175.328 0.139 0.000 1.142 12 H CA -0.219 55.895 56.048 0.111 0.000 1.346 12 H CB 0.891 30.701 29.762 0.079 0.000 1.438 12 H HN 0.566 nan 8.280 nan 0.000 0.473 13 T N -0.745 113.953 114.554 0.241 0.000 2.945 13 T HA 0.089 4.439 4.350 0.000 0.000 0.286 13 T C 1.001 175.824 174.700 0.204 0.000 1.025 13 T CA -0.927 61.328 62.100 0.259 0.000 1.039 13 T CB 1.562 70.623 68.868 0.322 0.000 1.068 13 T HN 0.207 nan 8.240 nan 0.000 0.497 14 D N 0.469 120.997 120.400 0.214 0.000 2.322 14 D HA -0.091 4.549 4.640 0.000 0.000 0.210 14 D C 1.652 178.023 176.300 0.119 0.000 0.983 14 D CA 1.437 55.535 54.000 0.163 0.000 0.902 14 D CB -0.103 40.817 40.800 0.200 0.000 0.905 14 D HN 0.595 nan 8.370 nan 0.000 0.483 15 V N -4.639 115.341 119.914 0.110 0.000 3.159 15 V HA 0.687 4.808 4.120 0.000 0.000 0.333 15 V C 0.621 176.752 176.094 0.063 0.000 1.424 15 V CA 0.272 62.613 62.300 0.067 0.000 1.125 15 V CB 0.493 32.335 31.823 0.033 0.000 1.075 15 V HN 0.142 nan 8.190 nan 0.000 0.482 16 G N -0.092 108.762 108.800 0.091 0.000 2.347 16 G HA2 0.155 4.115 3.960 0.000 0.000 0.341 16 G HA3 0.155 4.115 3.960 0.000 0.000 0.341 16 G C -2.060 172.908 174.900 0.114 0.000 1.287 16 G CA -0.406 44.749 45.100 0.090 0.000 0.984 16 G HN 0.236 nan 8.290 nan 0.000 0.526 17 D N -0.185 120.277 120.400 0.103 0.000 2.181 17 D HA 0.700 5.340 4.640 0.000 0.000 0.248 17 D C 0.138 176.466 176.300 0.047 0.000 1.020 17 D CA 0.059 54.110 54.000 0.085 0.000 0.891 17 D CB 1.721 42.587 40.800 0.110 0.000 1.187 17 D HN 0.483 nan 8.370 nan 0.000 0.443 18 I N 1.462 122.048 120.570 0.027 0.000 2.468 18 I HA 0.216 4.387 4.170 0.000 0.000 0.285 18 I C -0.006 176.115 176.117 0.008 0.000 1.039 18 I CA -0.755 60.562 61.300 0.028 0.000 1.074 18 I CB 1.828 39.866 38.000 0.063 0.000 1.228 18 I HN -0.051 nan 8.210 nan 0.000 0.436 19 K N 6.822 127.219 120.400 -0.004 0.000 2.156 19 K HA 0.726 5.046 4.320 0.000 0.000 0.271 19 K C -1.194 175.383 176.600 -0.038 0.000 0.995 19 K CA -0.448 55.833 56.287 -0.011 0.000 0.890 19 K CB 1.433 33.911 32.500 -0.038 0.000 1.073 19 K HN 0.518 nan 8.250 nan 0.000 0.454 20 I N 2.753 123.302 120.570 -0.036 0.000 2.498 20 I HA 0.183 4.353 4.170 0.000 0.000 0.290 20 I C -0.497 175.535 176.117 -0.143 0.000 1.032 20 I CA -0.751 60.477 61.300 -0.120 0.000 1.073 20 I CB 2.042 39.956 38.000 -0.143 0.000 1.251 20 I HN 0.647 nan 8.210 nan 0.000 0.426 21 E N 5.810 125.865 120.200 -0.242 0.000 2.259 21 E HA 0.430 4.780 4.350 0.000 0.000 0.281 21 E C -1.453 174.840 176.600 -0.512 0.000 1.027 21 E CA -0.541 55.706 56.400 -0.255 0.000 0.838 21 E CB 1.439 31.030 29.700 -0.182 0.000 1.066 21 E HN 0.358 nan 8.360 nan 0.000 0.401 22 V N 5.852 125.572 119.914 -0.324 0.000 2.370 22 V HA 0.165 4.285 4.120 0.000 0.000 0.283 22 V C -0.302 175.682 176.094 -0.185 0.000 1.023 22 V CA -0.665 61.435 62.300 -0.333 0.000 0.857 22 V CB 0.722 32.530 31.823 -0.024 0.000 0.985 22 V HN 0.629 nan 8.190 nan 0.000 0.443 23 F N 2.949 122.905 119.950 0.009 0.000 2.668 23 F HA 0.148 4.675 4.527 0.000 0.000 0.365 23 F C 1.719 177.552 175.800 0.056 0.000 1.165 23 F CA -0.744 57.269 58.000 0.022 0.000 1.344 23 F CB -1.242 37.762 39.000 0.007 0.000 1.658 23 F HN 0.485 nan 8.300 nan 0.000 0.620 24 c N -0.100 118.614 118.600 0.191 0.000 2.409 24 c HA -0.204 4.367 4.570 0.000 0.000 0.284 24 c C 2.388 176.553 174.090 0.125 0.000 1.354 24 c CA 0.953 57.367 56.329 0.141 0.000 1.787 24 c CB -0.861 41.709 42.510 0.100 0.000 1.900 24 c HN 0.586 nan 8.230 nan 0.000 0.520 25 E N 0.341 120.618 120.200 0.128 0.000 2.051 25 E HA -0.068 4.282 4.350 0.000 0.000 0.189 25 E C 2.533 179.188 176.600 0.092 0.000 0.979 25 E CA 0.774 57.226 56.400 0.088 0.000 0.803 25 E CB -0.180 29.557 29.700 0.062 0.000 0.761 25 E HN 0.428 nan 8.360 nan 0.000 0.451 26 R N 0.251 120.820 120.500 0.115 0.000 2.090 26 R HA 0.039 4.379 4.340 0.000 0.000 0.228 26 R C 0.816 177.195 176.300 0.132 0.000 1.110 26 R CA 1.472 57.640 56.100 0.114 0.000 0.973 26 R CB -0.301 30.055 30.300 0.093 0.000 0.869 26 R HN 0.295 nan 8.270 nan 0.000 0.440 27 T N -1.238 113.416 114.554 0.165 0.000 3.401 27 T HA 0.257 4.607 4.350 0.000 0.000 0.341 27 T C -1.976 172.805 174.700 0.135 0.000 1.674 27 T CA -1.685 60.507 62.100 0.153 0.000 1.600 27 T CB 1.695 70.685 68.868 0.203 0.000 0.974 27 T HN -0.084 nan 8.240 nan 0.000 0.672 28 P HA -0.187 nan 4.420 nan 0.000 0.215 28 P C 1.340 178.694 177.300 0.090 0.000 1.157 28 P CA 1.375 64.527 63.100 0.086 0.000 0.874 28 P CB 0.357 32.094 31.700 0.062 0.000 0.790 29 K N -0.678 119.779 120.400 0.095 0.000 2.025 29 K HA -0.039 4.281 4.320 0.000 0.000 0.207 29 K C 2.302 178.978 176.600 0.127 0.000 1.049 29 K CA 1.784 58.142 56.287 0.119 0.000 0.933 29 K CB -0.879 31.664 32.500 0.072 0.000 0.714 29 K HN 0.154 nan 8.250 nan 0.000 0.438 30 T N 1.233 115.894 114.554 0.177 0.000 2.759 30 T HA -0.211 4.139 4.350 0.000 0.000 0.269 30 T C 2.217 176.885 174.700 -0.054 0.000 1.042 30 T CA 1.470 63.639 62.100 0.115 0.000 1.140 30 T CB -0.628 68.251 68.868 0.020 0.000 0.864 30 T HN 0.450 nan 8.240 nan 0.000 0.455 31 c N 1.803 120.430 118.600 0.046 0.000 2.453 31 c HA -0.041 4.529 4.570 0.000 0.000 0.277 31 c C 2.641 176.766 174.090 0.057 0.000 1.262 31 c CA 1.081 57.467 56.329 0.096 0.000 1.718 31 c CB -1.052 41.531 42.510 0.121 0.000 2.031 31 c HN 0.449 nan 8.230 nan 0.000 0.480 32 E N 1.273 121.488 120.200 0.025 0.000 2.058 32 E HA -0.197 4.153 4.350 0.000 0.000 0.194 32 E C 1.946 178.422 176.600 -0.208 0.000 0.997 32 E CA 2.032 58.413 56.400 -0.032 0.000 0.801 32 E CB -0.572 29.171 29.700 0.071 0.000 0.746 32 E HN 0.828 nan 8.360 nan 0.000 0.450 33 N N -0.901 117.606 118.700 -0.322 0.000 2.058 33 N HA -0.182 4.559 4.740 0.000 0.000 0.191 33 N C 1.659 176.994 175.510 -0.293 0.000 1.037 33 N CA 1.442 54.138 53.050 -0.590 0.000 0.848 33 N CB -0.497 37.583 38.487 -0.678 0.000 1.021 33 N HN 0.181 nan 8.380 nan 0.000 0.422 34 F N 1.044 120.829 119.950 -0.274 0.000 2.095 34 F HA -0.091 4.436 4.527 0.000 0.000 0.298 34 F C 1.919 177.667 175.800 -0.087 0.000 1.104 34 F CA 1.378 59.289 58.000 -0.148 0.000 1.232 34 F CB -0.478 38.418 39.000 -0.172 0.000 0.987 34 F HN 0.104 nan 8.300 nan 0.000 0.475 35 L N -0.388 120.781 121.223 -0.089 0.000 2.017 35 L HA -0.212 4.128 4.340 0.000 0.000 0.208 35 L C 2.788 179.518 176.870 -0.233 0.000 1.073 35 L CA 1.262 55.998 54.840 -0.173 0.000 0.745 35 L CB -1.327 40.693 42.059 -0.064 0.000 0.894 35 L HN 0.239 nan 8.230 nan 0.000 0.432 36 A N 0.150 122.814 122.820 -0.260 0.000 1.902 36 A HA -0.161 4.159 4.320 0.000 0.000 0.217 36 A C 2.245 179.634 177.584 -0.325 0.000 1.181 36 A CA 1.405 53.265 52.037 -0.295 0.000 0.623 36 A CB -0.683 18.085 19.000 -0.386 0.000 0.818 36 A HN 0.364 nan 8.150 nan 0.000 0.443 37 L N -1.045 119.936 121.223 -0.404 0.000 2.141 37 L HA -0.218 4.123 4.340 0.000 0.000 0.209 37 L C 2.689 179.341 176.870 -0.363 0.000 1.094 37 L CA 0.993 55.540 54.840 -0.487 0.000 0.763 37 L CB -0.633 40.990 42.059 -0.727 0.000 0.908 37 L HN 0.494 nan 8.230 nan 0.000 0.437 38 C N -0.298 118.820 119.300 -0.304 0.000 2.453 38 C HA -0.104 4.357 4.460 0.000 0.000 0.277 38 C C 3.134 178.045 174.990 -0.130 0.000 1.262 38 C CA 0.808 59.721 59.018 -0.176 0.000 1.718 38 C CB -0.864 26.689 27.740 -0.311 0.000 2.031 38 C HN 0.614 nan 8.230 nan 0.000 0.480 39 A N 0.929 123.656 122.820 -0.156 0.000 1.972 39 A HA -0.129 4.191 4.320 0.000 0.000 0.219 39 A C 2.104 179.630 177.584 -0.098 0.000 1.169 39 A CA 2.067 54.034 52.037 -0.116 0.000 0.635 39 A CB -0.670 18.256 19.000 -0.123 0.000 0.810 39 A HN 0.724 nan 8.150 nan 0.000 0.446 40 S N -0.847 114.783 115.700 -0.117 0.000 2.671 40 S HA 0.060 4.531 4.470 0.000 0.000 0.220 40 S C 0.565 175.135 174.600 -0.049 0.000 0.951 40 S CA 0.349 58.497 58.200 -0.087 0.000 0.932 40 S CB -0.414 62.721 63.200 -0.108 0.000 0.777 40 S HN 0.546 nan 8.310 nan 0.000 0.508 41 N N -0.134 118.540 118.700 -0.043 0.000 2.828 41 N HA -0.253 4.487 4.740 0.000 0.000 0.248 41 N C 0.205 175.704 175.510 -0.018 0.000 1.044 41 N CA 1.095 54.135 53.050 -0.018 0.000 0.851 41 N CB -1.986 36.489 38.487 -0.021 0.000 1.136 41 N HN 0.664 nan 8.380 nan 0.000 0.572 42 Y N 0.243 120.420 120.300 -0.206 0.000 2.207 42 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 42 Y C 1.758 177.525 175.900 -0.222 0.000 1.156 42 Y CA 1.897 59.832 58.100 -0.275 0.000 1.182 42 Y CB -0.164 38.018 38.460 -0.464 0.000 0.979 42 Y HN 0.234 nan 8.280 nan 0.000 0.521 43 Y N -0.434 119.932 120.300 0.109 0.000 2.523 43 Y HA 0.067 4.617 4.550 0.000 0.000 0.279 43 Y C 0.519 176.422 175.900 0.004 0.000 1.139 43 Y CA -0.328 57.813 58.100 0.069 0.000 1.296 43 Y CB -0.629 37.913 38.460 0.137 0.000 1.045 43 Y HN -0.036 nan 8.280 nan 0.000 0.538 44 N N 0.831 119.603 118.700 0.120 0.000 2.447 44 N HA 0.191 4.931 4.740 0.000 0.000 0.263 44 N C 1.373 176.910 175.510 0.044 0.000 1.226 44 N CA 1.427 54.524 53.050 0.077 0.000 0.906 44 N CB 0.811 39.321 38.487 0.039 0.000 1.060 44 N HN 0.512 nan 8.380 nan 0.000 0.468 45 G N 0.795 109.641 108.800 0.077 0.000 2.234 45 G HA2 -0.288 3.672 3.960 0.000 0.000 0.235 45 G HA3 -0.288 3.672 3.960 0.000 0.000 0.235 45 G C 0.437 175.433 174.900 0.160 0.000 0.997 45 G CA -0.037 45.123 45.100 0.101 0.000 0.623 45 G HN 0.678 nan 8.290 nan 0.000 0.514 46 C N 1.927 121.272 119.300 0.074 0.000 2.679 46 C HA 0.546 5.006 4.460 0.000 0.000 0.417 46 C C 1.285 176.221 174.990 -0.090 0.000 1.302 46 C CA 0.413 59.430 59.018 -0.002 0.000 1.973 46 C CB -0.809 26.940 27.740 0.014 0.000 2.715 46 C HN 0.652 nan 8.230 nan 0.000 0.628 47 I N -0.022 120.454 120.570 -0.157 0.000 2.797 47 I HA 0.610 4.780 4.170 0.000 0.000 0.307 47 I C -0.977 175.025 176.117 -0.192 0.000 1.033 47 I CA -0.731 60.439 61.300 -0.217 0.000 1.071 47 I CB 1.255 39.120 38.000 -0.225 0.000 1.255 47 I HN 0.379 nan 8.210 nan 0.000 0.445 48 F N 4.136 124.075 119.950 -0.018 0.000 2.405 48 F HA 0.242 4.769 4.527 0.000 0.000 0.358 48 F C 1.694 177.493 175.800 -0.002 0.000 1.151 48 F CA -0.294 57.687 58.000 -0.031 0.000 1.161 48 F CB 0.043 39.008 39.000 -0.057 0.000 1.245 48 F HN 0.525 nan 8.300 nan 0.000 0.545 49 H N 1.786 120.882 119.070 0.043 0.000 2.535 49 H HA 0.149 4.705 4.556 0.000 0.000 0.273 49 H C 0.407 175.778 175.328 0.071 0.000 0.983 49 H CA 0.235 56.306 56.048 0.038 0.000 1.238 49 H CB 0.258 30.023 29.762 0.006 0.000 1.412 49 H HN 0.472 nan 8.280 nan 0.000 0.562 50 R N 0.947 121.272 120.500 -0.292 0.000 2.500 50 R HA 0.226 4.566 4.340 0.000 0.000 0.299 50 R C -1.665 174.584 176.300 -0.086 0.000 1.038 50 R CA -0.535 55.473 56.100 -0.154 0.000 0.903 50 R CB 0.935 31.067 30.300 -0.281 0.000 1.177 50 R HN 0.078 nan 8.270 nan 0.000 0.455 51 N N 5.393 124.127 118.700 0.057 0.000 2.569 51 N HA 0.308 5.048 4.740 0.000 0.000 0.254 51 N C -1.336 174.286 175.510 0.187 0.000 1.004 51 N CA -0.474 52.638 53.050 0.104 0.000 0.904 51 N CB 0.855 39.413 38.487 0.118 0.000 1.165 51 N HN 0.555 nan 8.380 nan 0.000 0.513 52 I N 2.644 123.299 120.570 0.141 0.000 2.337 52 I HA 0.203 4.373 4.170 0.000 0.000 0.285 52 I C 0.688 176.972 176.117 0.279 0.000 1.041 52 I CA -0.891 60.492 61.300 0.138 0.000 1.199 52 I CB 0.875 38.852 38.000 -0.037 0.000 1.370 52 I HN 0.328 nan 8.210 nan 0.000 0.470 53 K N 4.813 125.330 120.400 0.196 0.000 2.569 53 K HA -0.046 4.274 4.320 0.000 0.000 0.280 53 K C 1.274 177.949 176.600 0.126 0.000 0.984 53 K CA 1.424 57.738 56.287 0.046 0.000 1.064 53 K CB 0.315 32.809 32.500 -0.010 0.000 0.866 53 K HN 0.917 nan 8.250 nan 0.000 0.492 54 G N 3.488 112.332 108.800 0.075 0.000 2.257 54 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 54 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 54 G C 0.325 175.438 174.900 0.355 0.000 0.984 54 G CA 0.554 45.756 45.100 0.171 0.000 0.626 54 G HN 0.652 nan 8.290 nan 0.000 0.540 55 F N 0.932 121.019 119.950 0.228 0.000 2.468 55 F HA 0.742 5.269 4.527 0.000 0.000 0.250 55 F C 0.793 176.638 175.800 0.076 0.000 0.990 55 F CA 1.466 59.535 58.000 0.115 0.000 1.043 55 F CB 0.049 39.040 39.000 -0.015 0.000 1.184 55 F HN 0.507 nan 8.300 nan 0.000 0.690 56 M N -0.150 119.218 119.600 -0.386 0.000 2.833 56 M HA 0.528 5.008 4.480 0.000 0.000 0.270 56 M C -2.167 173.771 176.300 -0.604 0.000 1.209 56 M CA -0.990 53.865 55.300 -0.742 0.000 0.826 56 M CB 1.756 33.811 32.600 -0.910 0.000 1.657 56 M HN -0.018 nan 8.290 nan 0.000 0.492 57 V N 0.680 120.241 119.914 -0.589 0.000 2.604 57 V HA 0.722 4.842 4.120 0.000 0.000 0.305 57 V C -1.456 174.538 176.094 -0.167 0.000 1.043 57 V CA -0.073 62.049 62.300 -0.296 0.000 0.888 57 V CB 2.009 33.671 31.823 -0.269 0.000 0.995 57 V HN 1.008 nan 8.190 nan 0.000 0.429 58 Q N 3.382 123.080 119.800 -0.170 0.000 2.345 58 Q HA 0.720 5.060 4.340 0.000 0.000 0.268 58 Q C -0.793 175.047 176.000 -0.266 0.000 1.054 58 Q CA -0.279 55.384 55.803 -0.234 0.000 0.835 58 Q CB 2.300 30.809 28.738 -0.382 0.000 1.339 58 Q HN 0.950 nan 8.270 nan 0.000 0.447 59 T N 0.034 114.404 114.554 -0.306 0.000 2.637 59 T HA 0.597 4.947 4.350 0.000 0.000 0.303 59 T C -0.399 174.150 174.700 -0.252 0.000 1.288 59 T CA 0.525 62.448 62.100 -0.296 0.000 1.040 59 T CB 0.967 69.359 68.868 -0.792 0.000 1.644 59 T HN 0.985 nan 8.240 nan 0.000 0.480 60 G N 1.724 110.430 108.800 -0.157 0.000 2.130 60 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 60 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 60 G C -0.496 174.616 174.900 0.353 0.000 0.999 60 G CA 0.419 45.681 45.100 0.270 0.000 0.686 60 G HN 0.839 nan 8.290 nan 0.000 0.515 61 D N -0.256 120.213 120.400 0.115 0.000 2.453 61 D HA 0.572 5.212 4.640 0.000 0.000 0.238 61 D C -0.658 175.603 176.300 -0.065 0.000 1.088 61 D CA -2.226 51.783 54.000 0.015 0.000 0.854 61 D CB 1.632 42.321 40.800 -0.184 0.000 1.076 61 D HN 0.025 nan 8.370 nan 0.000 0.533 62 P HA -0.162 nan 4.420 nan 0.000 0.216 62 P C 1.334 178.561 177.300 -0.122 0.000 1.150 62 P CA 1.664 64.646 63.100 -0.196 0.000 0.843 62 P CB 0.119 31.596 31.700 -0.371 0.000 0.787 63 T N -4.744 109.752 114.554 -0.097 0.000 2.995 63 T HA 0.079 4.429 4.350 0.000 0.000 0.269 63 T C 1.768 176.416 174.700 -0.087 0.000 1.091 63 T CA 1.181 63.236 62.100 -0.075 0.000 1.128 63 T CB -1.267 67.567 68.868 -0.056 0.000 0.891 63 T HN 0.262 nan 8.240 nan 0.000 0.492 64 G N 0.810 109.527 108.800 -0.138 0.000 2.184 64 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 64 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 64 G C 1.190 175.984 174.900 -0.177 0.000 0.975 64 G CA 1.323 46.326 45.100 -0.161 0.000 0.642 64 G HN 1.083 nan 8.290 nan 0.000 0.536 65 T N -2.484 111.980 114.554 -0.150 0.000 3.023 65 T HA 0.378 4.728 4.350 0.000 0.000 0.266 65 T C 2.590 177.221 174.700 -0.116 0.000 1.093 65 T CA 1.927 63.972 62.100 -0.092 0.000 1.129 65 T CB -0.011 68.830 68.868 -0.045 0.000 0.899 65 T HN 2.261 nan 8.240 nan 0.000 0.491 66 G N 1.447 110.078 108.800 -0.282 0.000 2.175 66 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 66 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 66 G C 1.030 175.919 174.900 -0.018 0.000 0.982 66 G CA 0.234 45.214 45.100 -0.201 0.000 0.641 66 G HN 0.574 nan 8.290 nan 0.000 0.527 67 R N 0.240 120.725 120.500 -0.026 0.000 2.335 67 R HA 0.384 4.724 4.340 0.000 0.000 0.210 67 R C 1.658 177.975 176.300 0.027 0.000 0.892 67 R CA 0.509 56.621 56.100 0.019 0.000 1.048 67 R CB 0.610 30.922 30.300 0.020 0.000 1.067 67 R HN 0.390 nan 8.270 nan 0.000 0.524 68 G N -0.123 108.682 108.800 0.008 0.000 2.642 68 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 68 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 68 G C -0.352 174.602 174.900 0.091 0.000 1.345 68 G CA -0.144 44.980 45.100 0.040 0.000 1.043 68 G HN 0.269 nan 8.290 nan 0.000 0.528 69 G N -0.886 107.999 108.800 0.142 0.000 2.770 69 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 69 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 69 G C -1.159 173.863 174.900 0.204 0.000 1.180 69 G CA -0.169 45.083 45.100 0.253 0.000 0.767 69 G HN 0.891 nan 8.290 nan 0.000 0.646 70 N N -1.083 117.727 118.700 0.184 0.000 2.708 70 N HA 0.751 5.491 4.740 0.000 0.000 0.257 70 N C 0.488 175.959 175.510 -0.066 0.000 1.373 70 N CA 0.144 53.245 53.050 0.085 0.000 0.843 70 N CB 2.183 40.720 38.487 0.082 0.000 1.503 70 N HN 1.227 nan 8.380 nan 0.000 0.504 71 S N 0.134 115.853 115.700 0.032 0.000 2.655 71 S HA 0.222 4.692 4.470 0.000 0.000 0.265 71 S C 1.506 175.911 174.600 -0.326 0.000 1.240 71 S CA -0.399 57.754 58.200 -0.079 0.000 0.986 71 S CB 0.673 64.011 63.200 0.231 0.000 0.985 71 S HN 0.517 nan 8.310 nan 0.000 0.562 72 I N 0.081 120.276 120.570 -0.626 0.000 2.454 72 I HA 0.010 4.180 4.170 0.000 0.000 0.254 72 I C 1.262 177.061 176.117 -0.529 0.000 1.156 72 I CA 0.839 61.722 61.300 -0.694 0.000 1.433 72 I CB -0.436 36.999 38.000 -0.942 0.000 1.082 72 I HN 0.671 nan 8.210 nan 0.000 0.432 73 W N 0.702 121.904 121.300 -0.163 0.000 3.180 73 W HA 0.333 4.993 4.660 0.000 0.000 0.254 73 W C 1.834 178.317 176.519 -0.058 0.000 1.318 73 W CA 0.728 58.008 57.345 -0.108 0.000 1.608 73 W CB -1.065 28.328 29.460 -0.112 0.000 1.124 73 W HN 0.419 nan 8.180 nan 0.000 0.694 74 G N 1.673 110.526 108.800 0.088 0.000 2.189 74 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 74 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 74 G C 0.298 175.270 174.900 0.121 0.000 0.975 74 G CA 1.028 46.174 45.100 0.077 0.000 0.644 74 G HN 0.397 nan 8.290 nan 0.000 0.537 75 K N -0.533 119.981 120.400 0.191 0.000 2.469 75 K HA 0.735 5.055 4.320 0.000 0.000 0.254 75 K C -0.175 176.582 176.600 0.261 0.000 0.939 75 K CA -1.404 54.988 56.287 0.175 0.000 0.812 75 K CB 1.823 34.400 32.500 0.130 0.000 1.301 75 K HN -0.088 nan 8.250 nan 0.000 0.433 76 K N 1.670 122.188 120.400 0.197 0.000 2.440 76 K HA 0.103 4.423 4.320 0.000 0.000 0.270 76 K C -0.007 176.750 176.600 0.263 0.000 0.980 76 K CA 0.163 56.570 56.287 0.200 0.000 0.953 76 K CB -0.270 32.269 32.500 0.066 0.000 0.925 76 K HN 0.633 nan 8.250 nan 0.000 0.497 77 F N -1.631 118.354 119.950 0.058 0.000 2.631 77 F HA 0.482 5.009 4.527 0.000 0.000 0.328 77 F C -0.135 175.645 175.800 -0.034 0.000 1.067 77 F CA -1.730 56.265 58.000 -0.009 0.000 0.969 77 F CB 0.257 39.256 39.000 -0.002 0.000 1.332 77 F HN 0.324 nan 8.300 nan 0.000 0.490 78 E N 0.118 120.341 120.200 0.039 0.000 2.408 78 E HA 0.160 4.510 4.350 0.000 0.000 0.259 78 E C -0.974 175.534 176.600 -0.153 0.000 1.110 78 E CA -0.343 56.015 56.400 -0.071 0.000 0.929 78 E CB 0.148 29.828 29.700 -0.035 0.000 0.971 78 E HN 0.407 nan 8.360 nan 0.000 0.438 79 D N 1.271 121.524 120.400 -0.244 0.000 2.329 79 D HA 0.097 4.737 4.640 0.000 0.000 0.246 79 D C -0.336 175.728 176.300 -0.394 0.000 1.111 79 D CA 0.034 53.766 54.000 -0.445 0.000 0.941 79 D CB 0.763 41.084 40.800 -0.797 0.000 1.169 79 D HN 0.426 nan 8.370 nan 0.000 0.441 80 E N 1.284 121.235 120.200 -0.415 0.000 2.873 80 E HA 0.141 4.491 4.350 0.000 0.000 0.232 80 E C -0.864 175.644 176.600 -0.154 0.000 1.123 80 E CA -0.460 55.827 56.400 -0.190 0.000 0.809 80 E CB 0.594 30.281 29.700 -0.022 0.000 1.366 80 E HN 0.306 nan 8.360 nan 0.000 0.400 81 Y N 0.693 121.023 120.300 0.050 0.000 2.298 81 Y HA 0.475 5.025 4.550 0.000 0.000 0.329 81 Y C 0.834 176.752 175.900 0.031 0.000 1.293 81 Y CA -0.596 57.532 58.100 0.046 0.000 1.388 81 Y CB 1.486 39.961 38.460 0.025 0.000 1.309 81 Y HN 0.188 nan 8.280 nan 0.000 0.544 82 S N 0.061 115.884 115.700 0.204 0.000 2.542 82 S HA 0.176 4.646 4.470 0.000 0.000 0.276 82 S C 0.185 174.782 174.600 -0.006 0.000 1.148 82 S CA -0.804 57.438 58.200 0.069 0.000 0.886 82 S CB 0.870 64.133 63.200 0.106 0.000 1.109 82 S HN 0.755 nan 8.310 nan 0.000 0.458 83 E N 3.088 123.184 120.200 -0.173 0.000 2.418 83 E HA -0.102 4.248 4.350 0.000 0.000 0.197 83 E C 0.328 176.838 176.600 -0.149 0.000 1.026 83 E CA 1.048 57.333 56.400 -0.191 0.000 0.862 83 E CB -0.323 29.208 29.700 -0.282 0.000 0.799 83 E HN 0.793 nan 8.360 nan 0.000 0.518 84 Y N 1.089 121.377 120.300 -0.021 0.000 2.420 84 Y HA 0.237 4.788 4.550 0.000 0.000 0.292 84 Y C 1.339 177.182 175.900 -0.095 0.000 1.119 84 Y CA 0.199 58.262 58.100 -0.063 0.000 1.229 84 Y CB 0.147 38.553 38.460 -0.090 0.000 1.026 84 Y HN -0.106 nan 8.280 nan 0.000 0.554 85 L N 1.837 123.103 121.223 0.071 0.000 2.262 85 L HA 0.384 4.724 4.340 0.000 0.000 0.288 85 L C -0.384 176.500 176.870 0.024 0.000 1.035 85 L CA -0.213 54.625 54.840 -0.002 0.000 0.820 85 L CB 0.916 42.982 42.059 0.012 0.000 1.204 85 L HN -0.049 nan 8.230 nan 0.000 0.424 86 K N 1.066 121.465 120.400 -0.001 0.000 2.480 86 K HA 0.424 4.744 4.320 0.000 0.000 0.258 86 K C -1.004 175.592 176.600 -0.007 0.000 0.990 86 K CA -1.096 55.221 56.287 0.049 0.000 0.857 86 K CB 1.876 34.428 32.500 0.086 0.000 1.384 86 K HN 0.372 nan 8.250 nan 0.000 0.446 87 H N 1.096 120.206 119.070 0.067 0.000 2.768 87 H HA 0.065 4.621 4.556 0.000 0.000 0.219 87 H C 0.575 175.941 175.328 0.063 0.000 1.898 87 H CA -0.108 55.977 56.048 0.062 0.000 1.313 87 H CB -0.788 29.021 29.762 0.077 0.000 1.701 87 H HN 0.559 nan 8.280 nan 0.000 0.534 88 N N -0.086 118.685 118.700 0.118 0.000 2.299 88 N HA 0.021 4.761 4.740 0.000 0.000 0.187 88 N C 0.199 175.757 175.510 0.079 0.000 1.099 88 N CA 0.114 53.221 53.050 0.096 0.000 0.867 88 N CB 0.907 39.435 38.487 0.068 0.000 0.974 88 N HN 0.208 nan 8.380 nan 0.000 0.477 89 V N -2.799 117.158 119.914 0.071 0.000 3.167 89 V HA 0.481 4.601 4.120 0.000 0.000 0.310 89 V C -0.535 175.597 176.094 0.064 0.000 1.207 89 V CA -1.462 60.874 62.300 0.060 0.000 1.059 89 V CB 1.825 33.672 31.823 0.041 0.000 1.079 89 V HN 0.045 nan 8.190 nan 0.000 0.446 90 R N 0.205 120.743 120.500 0.063 0.000 2.594 90 R HA 0.513 4.853 4.340 0.000 0.000 0.272 90 R C 0.967 177.287 176.300 0.032 0.000 1.074 90 R CA 0.988 57.131 56.100 0.071 0.000 1.105 90 R CB 0.667 31.018 30.300 0.085 0.000 1.008 90 R HN 2.295 nan 8.270 nan 0.000 0.472 91 G N 2.028 110.833 108.800 0.009 0.000 2.149 91 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 91 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 91 G C -0.263 174.577 174.900 -0.100 0.000 1.018 91 G CA 0.056 45.131 45.100 -0.042 0.000 0.728 91 G HN 0.479 nan 8.290 nan 0.000 0.508 92 V N 0.174 120.024 119.914 -0.107 0.000 2.607 92 V HA 0.542 4.662 4.120 0.000 0.000 0.289 92 V C 0.815 176.710 176.094 -0.332 0.000 1.053 92 V CA -0.562 61.624 62.300 -0.190 0.000 0.996 92 V CB 1.875 33.599 31.823 -0.165 0.000 0.995 92 V HN 0.300 nan 8.190 nan 0.000 0.476 93 V N 3.975 123.586 119.914 -0.505 0.000 2.357 93 V HA 0.546 4.666 4.120 0.000 0.000 0.284 93 V C 0.095 175.676 176.094 -0.854 0.000 1.018 93 V CA -0.032 61.834 62.300 -0.723 0.000 0.841 93 V CB 1.363 32.597 31.823 -0.982 0.000 0.991 93 V HN 0.917 nan 8.190 nan 0.000 0.437 94 S N 4.611 119.852 115.700 -0.765 0.000 2.632 94 S HA 0.699 5.169 4.470 0.000 0.000 0.289 94 S C -0.623 173.986 174.600 0.015 0.000 1.115 94 S CA -0.766 57.187 58.200 -0.412 0.000 0.889 94 S CB 1.804 64.642 63.200 -0.603 0.000 1.116 94 S HN 0.560 nan 8.310 nan 0.000 0.486 95 M N 2.420 122.214 119.600 0.324 0.000 2.144 95 M HA 0.443 4.923 4.480 0.000 0.000 0.356 95 M C 0.304 176.911 176.300 0.512 0.000 1.217 95 M CA -0.563 54.948 55.300 0.352 0.000 1.087 95 M CB 0.434 33.115 32.600 0.136 0.000 1.609 95 M HN 0.773 nan 8.290 nan 0.000 0.467 96 A N 4.634 127.772 122.820 0.531 0.000 2.313 96 A HA 0.655 4.975 4.320 0.000 0.000 0.261 96 A C 0.188 177.993 177.584 0.369 0.000 1.090 96 A CA -0.240 52.095 52.037 0.495 0.000 0.807 96 A CB 0.316 19.515 19.000 0.332 0.000 1.055 96 A HN 0.982 nan 8.150 nan 0.000 0.492 97 N N -0.970 117.950 118.700 0.366 0.000 3.308 97 N HA 0.263 5.004 4.740 0.000 0.000 0.276 97 N C -1.476 174.146 175.510 0.187 0.000 1.533 97 N CA -0.794 52.385 53.050 0.215 0.000 0.878 97 N CB 0.710 39.272 38.487 0.125 0.000 1.566 97 N HN 0.248 nan 8.380 nan 0.000 0.546 98 N N -0.925 117.838 118.700 0.105 0.000 2.553 98 N HA 0.476 5.216 4.740 0.000 0.000 0.298 98 N C -0.458 175.080 175.510 0.048 0.000 1.596 98 N CA 0.516 53.618 53.050 0.086 0.000 0.910 98 N CB 0.689 39.218 38.487 0.070 0.000 1.336 98 N HN 0.983 nan 8.380 nan 0.000 0.497 99 G N 1.477 110.291 108.800 0.023 0.000 2.497 99 G HA2 -0.132 3.829 3.960 0.000 0.000 0.686 99 G HA3 -0.132 3.829 3.960 0.000 0.000 0.686 99 G C -3.121 171.762 174.900 -0.028 0.000 1.288 99 G CA -1.198 43.895 45.100 -0.012 0.000 0.899 99 G HN -0.026 nan 8.290 nan 0.000 0.608 100 P HA 0.065 nan 4.420 nan 0.000 0.264 100 P C 0.156 177.437 177.300 -0.033 0.000 1.173 100 P CA 0.662 63.758 63.100 -0.007 0.000 0.761 100 P CB 0.066 31.777 31.700 0.018 0.000 0.794 101 N N 0.339 118.998 118.700 -0.069 0.000 2.688 101 N HA -0.155 4.586 4.740 0.000 0.000 0.258 101 N C 0.186 175.640 175.510 -0.094 0.000 1.016 101 N CA 1.635 54.624 53.050 -0.100 0.000 0.747 101 N CB -2.125 36.328 38.487 -0.057 0.000 0.895 101 N HN 0.671 nan 8.380 nan 0.000 0.543 102 T N -4.310 110.172 114.554 -0.120 0.000 3.516 102 T HA 0.147 4.497 4.350 0.000 0.000 0.300 102 T C 0.051 174.678 174.700 -0.121 0.000 0.995 102 T CA -0.682 61.371 62.100 -0.077 0.000 0.982 102 T CB 0.269 69.127 68.868 -0.015 0.000 1.199 102 T HN 0.088 nan 8.240 nan 0.000 0.481 103 N N 1.392 119.890 118.700 -0.336 0.000 2.483 103 N HA 0.399 5.139 4.740 0.000 0.000 0.264 103 N C 0.773 176.136 175.510 -0.244 0.000 1.197 103 N CA 0.502 53.271 53.050 -0.469 0.000 0.927 103 N CB 1.694 39.472 38.487 -1.182 0.000 1.065 103 N HN 0.574 nan 8.380 nan 0.000 0.461 104 G N 0.470 109.293 108.800 0.039 0.000 2.667 104 G HA2 0.060 4.020 3.960 0.000 0.000 0.209 104 G HA3 0.060 4.020 3.960 0.000 0.000 0.209 104 G C 0.754 175.818 174.900 0.273 0.000 1.963 104 G CA 0.208 45.429 45.100 0.203 0.000 0.728 104 G HN 0.542 nan 8.290 nan 0.000 0.807 105 S N -1.057 114.806 115.700 0.271 0.000 2.619 105 S HA 0.246 4.716 4.470 0.000 0.000 0.238 105 S C 0.759 175.718 174.600 0.599 0.000 1.068 105 S CA -0.086 58.344 58.200 0.384 0.000 0.926 105 S CB 0.005 63.404 63.200 0.331 0.000 0.864 105 S HN 0.367 nan 8.310 nan 0.000 0.493 106 Q N 1.527 121.590 119.800 0.438 0.000 2.300 106 Q HA 0.434 4.774 4.340 0.000 0.000 0.280 106 Q C -0.759 175.518 176.000 0.462 0.000 1.033 106 Q CA 0.208 56.245 55.803 0.391 0.000 0.903 106 Q CB 0.326 29.234 28.738 0.283 0.000 1.195 106 Q HN 0.686 nan 8.270 nan 0.000 0.386 107 F N 0.496 120.611 119.950 0.274 0.000 2.692 107 F HA 0.808 5.335 4.527 0.000 0.000 0.320 107 F C -1.242 174.713 175.800 0.258 0.000 1.123 107 F CA -1.592 56.563 58.000 0.258 0.000 0.961 107 F CB 1.166 40.316 39.000 0.250 0.000 1.383 107 F HN 0.397 nan 8.300 nan 0.000 0.483 108 F N -0.365 119.660 119.950 0.126 0.000 2.643 108 F HA 0.851 5.378 4.527 0.000 0.000 0.314 108 F C -1.919 173.854 175.800 -0.045 0.000 1.096 108 F CA -1.926 56.010 58.000 -0.107 0.000 0.953 108 F CB 1.501 40.364 39.000 -0.227 0.000 1.345 108 F HN 0.479 nan 8.300 nan 0.000 0.468 109 I N 1.977 122.542 120.570 -0.008 0.000 2.406 109 I HA 0.389 4.560 4.170 0.000 0.000 0.290 109 I C -0.203 175.787 176.117 -0.212 0.000 0.999 109 I CA -0.880 60.335 61.300 -0.141 0.000 1.124 109 I CB 2.377 40.309 38.000 -0.113 0.000 1.289 109 I HN 0.855 nan 8.210 nan 0.000 0.441 110 T N 1.359 115.832 114.554 -0.136 0.000 2.910 110 T HA 0.291 4.641 4.350 0.000 0.000 0.293 110 T C 0.505 175.131 174.700 -0.123 0.000 1.015 110 T CA -0.073 61.957 62.100 -0.116 0.000 1.094 110 T CB 0.819 69.732 68.868 0.074 0.000 0.968 110 T HN 0.472 nan 8.240 nan 0.000 0.521 111 Y N 1.416 121.733 120.300 0.028 0.000 2.500 111 Y HA 0.419 4.969 4.550 0.000 0.000 0.270 111 Y C 1.653 177.585 175.900 0.053 0.000 1.134 111 Y CA -0.221 57.897 58.100 0.029 0.000 1.293 111 Y CB 0.574 39.051 38.460 0.028 0.000 1.063 111 Y HN 1.075 nan 8.280 nan 0.000 0.534 112 G N -0.147 108.783 108.800 0.217 0.000 2.495 112 G HA2 0.154 4.114 3.960 0.000 0.000 0.294 112 G HA3 0.154 4.114 3.960 0.000 0.000 0.294 112 G C -1.756 173.245 174.900 0.168 0.000 1.397 112 G CA -1.129 44.073 45.100 0.170 0.000 0.790 112 G HN -0.145 nan 8.290 nan 0.000 0.486 113 K N 0.424 120.911 120.400 0.145 0.000 2.511 113 K HA 0.171 4.492 4.320 0.000 0.000 0.280 113 K C -0.771 175.943 176.600 0.189 0.000 1.008 113 K CA 0.634 57.011 56.287 0.150 0.000 1.050 113 K CB 0.270 32.839 32.500 0.115 0.000 0.889 113 K HN 0.322 nan 8.250 nan 0.000 0.484 114 Q N 5.147 125.068 119.800 0.202 0.000 3.662 114 Q HA 0.138 4.478 4.340 0.000 0.000 0.237 114 Q C -2.070 173.981 176.000 0.084 0.000 0.895 114 Q CA -1.508 54.412 55.803 0.194 0.000 0.767 114 Q CB 1.474 30.312 28.738 0.166 0.000 1.469 114 Q HN 0.587 nan 8.270 nan 0.000 0.424 115 P HA -0.211 nan 4.420 nan 0.000 0.221 115 P C 0.939 178.292 177.300 0.088 0.000 1.145 115 P CA 1.419 64.590 63.100 0.118 0.000 0.795 115 P CB 0.021 31.791 31.700 0.118 0.000 0.775 116 H N -0.732 118.352 119.070 0.024 0.000 2.559 116 H HA 0.108 4.664 4.556 0.000 0.000 0.273 116 H C 1.576 176.927 175.328 0.038 0.000 1.000 116 H CA 0.335 56.393 56.048 0.017 0.000 1.195 116 H CB -0.972 28.786 29.762 -0.006 0.000 1.368 116 H HN 0.206 nan 8.280 nan 0.000 0.592 117 L N 0.489 121.457 121.223 -0.426 0.000 2.513 117 L HA 0.095 4.435 4.340 0.000 0.000 0.222 117 L C 0.126 176.989 176.870 -0.011 0.000 1.096 117 L CA -0.152 54.507 54.840 -0.302 0.000 0.857 117 L CB 0.014 41.543 42.059 -0.884 0.000 1.026 117 L HN -0.027 nan 8.230 nan 0.000 0.469 118 D N 1.572 121.991 120.400 0.032 0.000 2.493 118 D HA 0.032 4.672 4.640 0.000 0.000 0.240 118 D C 1.055 177.363 176.300 0.013 0.000 1.142 118 D CA 0.555 54.654 54.000 0.164 0.000 0.872 118 D CB 0.945 41.828 40.800 0.138 0.000 1.173 118 D HN 0.008 nan 8.370 nan 0.000 0.467 119 M N 1.129 120.689 119.600 -0.067 0.000 2.939 119 M HA -0.262 4.219 4.480 0.000 0.000 0.202 119 M C 0.541 176.322 176.300 -0.865 0.000 0.592 119 M CA 1.231 56.194 55.300 -0.561 0.000 0.749 119 M CB -1.902 30.470 32.600 -0.380 0.000 2.692 119 M HN 0.506 nan 8.290 nan 0.000 0.382 120 K N -2.021 118.186 120.400 -0.323 0.000 2.511 120 K HA 0.258 4.578 4.320 0.000 0.000 0.209 120 K C -0.502 175.873 176.600 -0.375 0.000 1.301 120 K CA 0.425 56.510 56.287 -0.338 0.000 0.967 120 K CB 1.097 33.422 32.500 -0.291 0.000 1.109 120 K HN 0.257 nan 8.250 nan 0.000 0.561 121 Y N 0.629 121.195 120.300 0.444 0.000 2.406 121 Y HA 0.238 4.788 4.550 0.000 0.000 0.340 121 Y C -0.279 175.917 175.900 0.493 0.000 0.975 121 Y CA -1.075 57.300 58.100 0.459 0.000 1.056 121 Y CB 1.911 40.640 38.460 0.448 0.000 1.210 121 Y HN -0.240 nan 8.280 nan 0.000 0.448 122 T N 3.673 118.453 114.554 0.377 0.000 2.817 122 T HA 0.234 4.584 4.350 0.000 0.000 0.295 122 T C 0.092 174.963 174.700 0.284 0.000 0.958 122 T CA -0.223 62.011 62.100 0.223 0.000 1.157 122 T CB -0.035 68.843 68.868 0.018 0.000 0.898 122 T HN 0.295 nan 8.240 nan 0.000 0.536 123 V N 5.709 125.752 119.914 0.215 0.000 2.546 123 V HA 0.379 4.499 4.120 0.000 0.000 0.284 123 V C 0.413 176.648 176.094 0.234 0.000 1.050 123 V CA -0.202 62.139 62.300 0.067 0.000 0.981 123 V CB 0.571 32.359 31.823 -0.058 0.000 0.990 123 V HN 0.988 nan 8.190 nan 0.000 0.474 124 F N 1.485 121.399 119.950 -0.061 0.000 2.960 124 F HA 0.802 5.329 4.527 0.000 0.000 0.345 124 F C 0.326 175.887 175.800 -0.398 0.000 1.147 124 F CA -0.130 57.828 58.000 -0.071 0.000 1.099 124 F CB 0.135 39.046 39.000 -0.147 0.000 1.219 124 F HN 0.599 nan 8.300 nan 0.000 0.525 125 G N 0.667 108.861 108.800 -1.011 0.000 2.506 125 G HA2 0.487 4.447 3.960 0.000 0.000 0.292 125 G HA3 0.487 4.447 3.960 0.000 0.000 0.292 125 G C -2.410 171.968 174.900 -0.869 0.000 1.425 125 G CA -1.023 43.251 45.100 -1.378 0.000 0.788 125 G HN 0.282 nan 8.290 nan 0.000 0.490 126 K N -0.189 119.795 120.400 -0.693 0.000 2.527 126 K HA 0.585 4.905 4.320 0.000 0.000 0.260 126 K C -1.033 175.428 176.600 -0.233 0.000 0.937 126 K CA -0.705 55.408 56.287 -0.291 0.000 0.826 126 K CB 2.691 35.186 32.500 -0.009 0.000 1.359 126 K HN 0.365 nan 8.250 nan 0.000 0.434 127 V N 6.093 125.916 119.914 -0.151 0.000 2.439 127 V HA 0.085 4.205 4.120 0.000 0.000 0.271 127 V C 1.114 177.170 176.094 -0.064 0.000 1.040 127 V CA 0.098 62.338 62.300 -0.100 0.000 1.002 127 V CB 0.303 32.089 31.823 -0.062 0.000 1.000 127 V HN 0.722 nan 8.190 nan 0.000 0.477 128 I N -0.071 120.461 120.570 -0.063 0.000 4.018 128 I HA 0.540 4.710 4.170 0.000 0.000 0.337 128 I C 0.237 176.334 176.117 -0.033 0.000 1.327 128 I CA 0.281 61.557 61.300 -0.041 0.000 1.100 128 I CB 0.604 38.578 38.000 -0.044 0.000 1.025 128 I HN 0.507 nan 8.210 nan 0.000 0.396 129 D N 0.462 120.843 120.400 -0.031 0.000 2.706 129 D HA 0.352 4.992 4.640 0.000 0.000 0.227 129 D C 0.285 176.579 176.300 -0.009 0.000 1.233 129 D CA 0.629 54.617 54.000 -0.020 0.000 0.768 129 D CB 2.111 42.892 40.800 -0.031 0.000 1.490 129 D HN 0.199 nan 8.370 nan 0.000 0.458 130 G N 2.034 110.835 108.800 0.002 0.000 2.141 130 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 130 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 130 G C 1.262 176.170 174.900 0.013 0.000 0.984 130 G CA 0.348 45.455 45.100 0.013 0.000 0.660 130 G HN 0.422 nan 8.290 nan 0.000 0.525 131 L N 1.443 122.672 121.223 0.010 0.000 2.089 131 L HA -0.164 4.176 4.340 0.000 0.000 0.213 131 L C 2.995 179.876 176.870 0.018 0.000 1.079 131 L CA 2.776 57.626 54.840 0.016 0.000 0.758 131 L CB -1.157 40.911 42.059 0.015 0.000 0.891 131 L HN 0.758 nan 8.230 nan 0.000 0.433 132 E N -0.742 119.466 120.200 0.013 0.000 2.209 132 E HA -0.189 4.161 4.350 0.000 0.000 0.196 132 E C 1.742 178.348 176.600 0.009 0.000 0.993 132 E CA 1.680 58.086 56.400 0.010 0.000 0.819 132 E CB -0.814 28.892 29.700 0.010 0.000 0.745 132 E HN 0.451 nan 8.360 nan 0.000 0.477 133 T N 1.918 116.480 114.554 0.013 0.000 2.904 133 T HA 0.037 4.387 4.350 0.000 0.000 0.267 133 T C 2.013 176.711 174.700 -0.004 0.000 1.059 133 T CA 0.438 62.542 62.100 0.007 0.000 1.137 133 T CB -0.155 68.724 68.868 0.018 0.000 0.879 133 T HN 0.078 nan 8.240 nan 0.000 0.467 134 L N 1.132 122.366 121.223 0.018 0.000 2.083 134 L HA -0.140 4.200 4.340 0.000 0.000 0.209 134 L C 2.187 179.097 176.870 0.067 0.000 1.083 134 L CA 1.395 56.275 54.840 0.066 0.000 0.752 134 L CB -0.428 41.688 42.059 0.095 0.000 0.899 134 L HN 0.243 nan 8.230 nan 0.000 0.433 135 D N -0.471 119.936 120.400 0.011 0.000 2.144 135 D HA -0.166 4.474 4.640 0.000 0.000 0.200 135 D C 2.060 178.324 176.300 -0.058 0.000 0.978 135 D CA 0.851 54.828 54.000 -0.039 0.000 0.833 135 D CB -0.033 40.750 40.800 -0.028 0.000 0.961 135 D HN 0.283 nan 8.370 nan 0.000 0.470 136 E N 0.574 120.752 120.200 -0.036 0.000 2.153 136 E HA -0.071 4.279 4.350 0.000 0.000 0.194 136 E C 2.466 179.033 176.600 -0.055 0.000 0.988 136 E CA 0.189 56.566 56.400 -0.038 0.000 0.811 136 E CB -0.154 29.533 29.700 -0.022 0.000 0.746 136 E HN 0.366 nan 8.360 nan 0.000 0.466 137 L N 0.458 121.644 121.223 -0.061 0.000 2.072 137 L HA -0.120 4.220 4.340 0.000 0.000 0.205 137 L C 2.526 179.371 176.870 -0.042 0.000 1.079 137 L CA 1.005 55.801 54.840 -0.074 0.000 0.752 137 L CB -0.240 41.745 42.059 -0.124 0.000 0.906 137 L HN 0.096 nan 8.230 nan 0.000 0.436 138 E N 0.415 120.524 120.200 -0.151 0.000 2.333 138 E HA -0.206 4.144 4.350 0.000 0.000 0.198 138 E C 1.567 178.022 176.600 -0.241 0.000 1.007 138 E CA 0.913 57.032 56.400 -0.468 0.000 0.845 138 E CB 0.251 29.394 29.700 -0.928 0.000 0.766 138 E HN 0.392 nan 8.360 nan 0.000 0.507 139 K N -0.175 120.142 120.400 -0.139 0.000 2.374 139 K HA 0.174 4.494 4.320 0.000 0.000 0.196 139 K C 0.122 176.694 176.600 -0.046 0.000 1.023 139 K CA -0.262 55.974 56.287 -0.085 0.000 1.103 139 K CB 0.473 32.932 32.500 -0.069 0.000 0.848 139 K HN 0.090 nan 8.250 nan 0.000 0.528 140 L N 3.065 124.266 121.223 -0.036 0.000 2.490 140 L HA 0.071 4.411 4.340 0.000 0.000 0.274 140 L C -2.163 174.709 176.870 0.002 0.000 1.201 140 L CA -1.738 53.095 54.840 -0.011 0.000 0.869 140 L CB -0.011 42.045 42.059 -0.005 0.000 1.123 140 L HN -0.170 nan 8.230 nan 0.000 0.484 141 P HA 0.163 nan 4.420 nan 0.000 0.276 141 P C -0.971 176.337 177.300 0.013 0.000 1.230 141 P CA -0.186 62.917 63.100 0.004 0.000 0.776 141 P CB 1.136 32.837 31.700 0.001 0.000 0.888 142 V N 0.191 120.109 119.914 0.007 0.000 3.160 142 V HA 0.576 4.697 4.120 0.000 0.000 0.310 142 V C -0.436 175.631 176.094 -0.045 0.000 1.181 142 V CA -1.187 61.117 62.300 0.007 0.000 1.047 142 V CB 2.179 34.035 31.823 0.054 0.000 1.068 142 V HN 0.426 nan 8.190 nan 0.000 0.441 143 N N 1.230 119.898 118.700 -0.053 0.000 2.468 143 N HA 0.070 4.811 4.740 0.000 0.000 0.265 143 N C 0.880 176.256 175.510 -0.224 0.000 1.199 143 N CA 0.677 53.671 53.050 -0.094 0.000 0.928 143 N CB 1.265 39.718 38.487 -0.056 0.000 1.059 143 N HN 0.888 nan 8.380 nan 0.000 0.467 144 E N 2.859 122.926 120.200 -0.221 0.000 2.209 144 E HA -0.182 4.168 4.350 0.000 0.000 0.196 144 E C 0.953 177.277 176.600 -0.461 0.000 0.993 144 E CA 1.120 57.324 56.400 -0.327 0.000 0.819 144 E CB 0.355 29.948 29.700 -0.178 0.000 0.745 144 E HN 0.625 nan 8.360 nan 0.000 0.477 145 K N -0.288 119.935 120.400 -0.295 0.000 2.190 145 K HA -0.003 4.317 4.320 0.000 0.000 0.202 145 K C 2.273 178.802 176.600 -0.119 0.000 1.045 145 K CA 1.405 57.575 56.287 -0.194 0.000 0.976 145 K CB 0.311 32.767 32.500 -0.075 0.000 0.849 145 K HN 0.124 nan 8.250 nan 0.000 0.468 146 T N -2.781 111.732 114.554 -0.068 0.000 3.065 146 T HA -0.010 4.341 4.350 0.000 0.000 0.252 146 T C 0.346 175.174 174.700 0.213 0.000 1.099 146 T CA 0.008 62.162 62.100 0.090 0.000 1.063 146 T CB -0.245 68.664 68.868 0.069 0.000 0.948 146 T HN 0.266 nan 8.240 nan 0.000 0.506 147 Y N 0.224 120.542 120.300 0.030 0.000 4.604 147 Y HA -0.225 4.325 4.550 0.000 0.000 0.230 147 Y C 0.807 176.725 175.900 0.030 0.000 1.066 147 Y CA 0.230 58.348 58.100 0.031 0.000 1.990 147 Y CB -1.980 36.501 38.460 0.035 0.000 1.619 147 Y HN 0.344 nan 8.280 nan 0.000 0.649 148 R N 1.979 122.553 120.500 0.124 0.000 2.389 148 R HA 0.228 4.568 4.340 0.000 0.000 0.295 148 R C -2.591 173.753 176.300 0.073 0.000 1.075 148 R CA -1.456 54.706 56.100 0.104 0.000 1.005 148 R CB 0.584 30.937 30.300 0.089 0.000 0.987 148 R HN -0.162 nan 8.270 nan 0.000 0.452 149 P HA -0.041 nan 4.420 nan 0.000 0.263 149 P C 0.438 177.762 177.300 0.041 0.000 1.195 149 P CA 0.241 63.375 63.100 0.057 0.000 0.762 149 P CB 0.556 32.296 31.700 0.066 0.000 0.799 150 L N 1.681 122.921 121.223 0.028 0.000 2.043 150 L HA -0.163 4.177 4.340 0.000 0.000 0.212 150 L C 0.913 177.800 176.870 0.029 0.000 1.075 150 L CA 1.533 56.386 54.840 0.022 0.000 0.752 150 L CB -0.484 41.583 42.059 0.013 0.000 0.891 150 L HN 0.443 nan 8.230 nan 0.000 0.432 151 N N 0.511 119.231 118.700 0.034 0.000 2.444 151 N HA 0.132 4.872 4.740 0.000 0.000 0.262 151 N C -0.998 174.541 175.510 0.049 0.000 0.974 151 N CA -0.429 52.648 53.050 0.045 0.000 0.933 151 N CB 1.197 39.712 38.487 0.047 0.000 1.137 151 N HN -0.030 nan 8.380 nan 0.000 0.498 152 D N 1.085 121.510 120.400 0.042 0.000 2.520 152 D HA -0.001 4.639 4.640 0.000 0.000 0.243 152 D C -0.136 176.166 176.300 0.003 0.000 1.160 152 D CA 0.563 54.544 54.000 -0.032 0.000 0.877 152 D CB 0.854 41.605 40.800 -0.081 0.000 1.150 152 D HN 0.077 nan 8.370 nan 0.000 0.494 153 V N 4.554 124.467 119.914 -0.002 0.000 2.350 153 V HA 0.186 4.306 4.120 0.000 0.000 0.285 153 V C -0.116 176.083 176.094 0.175 0.000 1.014 153 V CA -0.694 61.706 62.300 0.166 0.000 0.831 153 V CB 0.953 32.897 31.823 0.200 0.000 1.000 153 V HN 0.498 nan 8.190 nan 0.000 0.433 154 H N 3.560 122.745 119.070 0.193 0.000 2.523 154 H HA 0.631 5.187 4.556 0.000 0.000 0.345 154 H C -0.230 175.192 175.328 0.156 0.000 1.261 154 H CA -0.958 55.165 56.048 0.124 0.000 1.343 154 H CB 1.167 30.973 29.762 0.073 0.000 1.650 154 H HN 0.473 nan 8.280 nan 0.000 0.591 155 I N 1.810 122.505 120.570 0.208 0.000 2.328 155 I HA 0.122 4.292 4.170 0.000 0.000 0.287 155 I C 0.763 176.981 176.117 0.169 0.000 1.012 155 I CA -0.289 61.113 61.300 0.170 0.000 1.195 155 I CB 1.175 39.212 38.000 0.061 0.000 1.350 155 I HN 0.566 nan 8.210 nan 0.000 0.464 156 K N 2.689 123.193 120.400 0.174 0.000 1.991 156 K HA -0.029 4.291 4.320 0.000 0.000 0.207 156 K C 0.282 176.952 176.600 0.115 0.000 1.045 156 K CA 1.113 57.471 56.287 0.119 0.000 0.937 156 K CB 0.097 32.659 32.500 0.103 0.000 0.720 156 K HN 0.516 nan 8.250 nan 0.000 0.438 157 D N -1.229 119.274 120.400 0.173 0.000 2.677 157 D HA 0.372 5.012 4.640 0.000 0.000 0.298 157 D C -1.724 174.733 176.300 0.262 0.000 1.250 157 D CA -0.746 53.357 54.000 0.172 0.000 0.888 157 D CB 1.510 42.381 40.800 0.118 0.000 1.397 157 D HN -0.030 nan 8.370 nan 0.000 0.461 158 I N -2.368 118.324 120.570 0.203 0.000 2.969 158 I HA 0.719 4.889 4.170 0.000 0.000 0.307 158 I C -0.854 175.320 176.117 0.096 0.000 1.149 158 I CA -0.330 61.036 61.300 0.111 0.000 1.008 158 I CB 2.218 40.226 38.000 0.013 0.000 1.232 158 I HN 0.102 nan 8.210 nan 0.000 0.435 159 T N 5.248 119.795 114.554 -0.012 0.000 2.824 159 T HA 0.659 5.009 4.350 0.000 0.000 0.282 159 T C -0.285 174.243 174.700 -0.288 0.000 0.993 159 T CA -0.197 61.842 62.100 -0.101 0.000 0.967 159 T CB 1.063 69.892 68.868 -0.064 0.000 0.960 159 T HN 0.488 nan 8.240 nan 0.000 0.441 160 I N 3.779 124.192 120.570 -0.262 0.000 2.321 160 I HA 0.268 4.438 4.170 0.000 0.000 0.291 160 I C 0.070 176.031 176.117 -0.260 0.000 0.998 160 I CA -0.825 60.350 61.300 -0.208 0.000 1.227 160 I CB 0.784 38.718 38.000 -0.110 0.000 1.368 160 I HN 0.536 nan 8.210 nan 0.000 0.466 161 H N 6.443 125.522 119.070 0.014 0.000 2.685 161 H HA 0.688 5.245 4.556 0.000 0.000 0.286 161 H C -0.398 174.941 175.328 0.018 0.000 1.102 161 H CA -0.353 55.708 56.048 0.021 0.000 1.254 161 H CB 1.083 30.857 29.762 0.020 0.000 1.397 161 H HN 0.729 nan 8.280 nan 0.000 0.473 162 A N 3.582 126.462 122.820 0.100 0.000 2.604 162 A HA 0.316 4.636 4.320 0.000 0.000 0.295 162 A C -0.996 176.622 177.584 0.056 0.000 1.067 162 A CA -0.941 51.136 52.037 0.066 0.000 0.683 162 A CB 1.748 20.765 19.000 0.028 0.000 1.281 162 A HN 0.720 nan 8.150 nan 0.000 0.407 163 N N 2.238 120.971 118.700 0.056 0.000 2.524 163 N HA 0.431 5.171 4.740 0.000 0.000 0.261 163 N C -1.478 174.037 175.510 0.009 0.000 0.998 163 N CA -1.752 51.345 53.050 0.079 0.000 0.915 163 N CB 1.617 40.188 38.487 0.140 0.000 1.187 163 N HN 0.485 nan 8.380 nan 0.000 0.507 164 P HA -0.041 nan 4.420 nan 0.000 0.221 164 P C 0.112 177.275 177.300 -0.227 0.000 1.150 164 P CA 0.684 63.638 63.100 -0.243 0.000 0.800 164 P CB 0.184 31.637 31.700 -0.411 0.000 0.787 165 F N 0.000 119.955 119.950 0.009 0.000 2.286 165 F HA 0.000 4.527 4.527 0.000 0.000 0.279 165 F CA 0.000 58.005 58.000 0.008 0.000 1.383 165 F CB 0.000 39.005 39.000 0.008 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574