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 2vn5_1_A DATA FIRST_RESID 11 DATA SEQUENCE DSLKVTVGTA NGKPGDTVTV PVTFADVAKM KNVGTCNFYL GYDASLLEVV DATA SEQUENCE SVDAGPIVKN AAVNFSSSAS NGTISFLFLD NTITDELITA DGVFANIKFK DATA SEQUENCE LKSVTAKTTT PVTFKDGGAF GDGTMSKIAS VTKTNGSVTI DP 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.248 176.300 -0.086 0.000 2.045 11 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 11 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 12 S N -0.242 115.392 115.700 -0.109 0.000 2.556 12 S HA 0.594 5.065 4.470 0.002 0.000 0.271 12 S C -1.199 173.285 174.600 -0.193 0.000 1.135 12 S CA -1.067 57.040 58.200 -0.154 0.000 0.858 12 S CB 2.109 65.207 63.200 -0.169 0.000 1.114 12 S HN 0.435 nan 8.310 nan 0.000 0.468 13 L N 2.252 123.314 121.223 -0.269 0.000 2.410 13 L HA 0.448 4.789 4.340 0.002 0.000 0.273 13 L C -0.462 176.158 176.870 -0.415 0.000 1.144 13 L CA 0.414 55.035 54.840 -0.365 0.000 0.863 13 L CB 0.059 41.806 42.059 -0.521 0.000 1.140 13 L HN 0.595 nan 8.230 nan 0.000 0.463 14 K N 5.202 125.405 120.400 -0.329 0.000 2.227 14 K HA 0.511 4.832 4.320 0.002 0.000 0.280 14 K C -1.090 175.311 176.600 -0.333 0.000 1.041 14 K CA -0.426 55.689 56.287 -0.286 0.000 0.905 14 K CB 1.597 34.006 32.500 -0.152 0.000 1.068 14 K HN 0.400 nan 8.250 nan 0.000 0.470 15 V N 2.555 122.243 119.914 -0.376 0.000 2.483 15 V HA 0.373 4.495 4.120 0.002 0.000 0.297 15 V C -0.447 175.629 176.094 -0.031 0.000 1.027 15 V CA -0.735 61.418 62.300 -0.245 0.000 0.855 15 V CB 1.953 33.460 31.823 -0.527 0.000 0.995 15 V HN 0.725 nan 8.190 nan 0.000 0.424 16 T N 3.968 118.598 114.554 0.126 0.000 2.840 16 T HA 0.478 4.829 4.350 0.002 0.000 0.287 16 T C -0.321 174.497 174.700 0.196 0.000 0.991 16 T CA -0.404 61.792 62.100 0.159 0.000 0.964 16 T CB 1.730 70.648 68.868 0.084 0.000 0.954 16 T HN 0.329 nan 8.240 nan 0.000 0.438 17 V N 3.506 123.554 119.914 0.224 0.000 2.530 17 V HA 0.554 4.675 4.120 0.002 0.000 0.282 17 V C 1.201 177.370 176.094 0.125 0.000 1.048 17 V CA -0.167 62.221 62.300 0.146 0.000 0.997 17 V CB 1.143 33.023 31.823 0.095 0.000 0.987 17 V HN 1.019 nan 8.190 nan 0.000 0.477 18 G N 3.765 112.631 108.800 0.111 0.000 2.531 18 G HA2 0.651 4.612 3.960 0.002 0.000 0.253 18 G HA3 0.651 4.612 3.960 0.002 0.000 0.253 18 G C 0.039 174.993 174.900 0.090 0.000 1.439 18 G CA 0.375 45.528 45.100 0.089 0.000 1.056 18 G HN 0.862 nan 8.290 nan 0.000 0.555 19 T N -4.375 110.224 114.554 0.075 0.000 2.838 19 T HA 0.784 5.136 4.350 0.002 0.000 0.292 19 T C -0.602 174.138 174.700 0.066 0.000 1.113 19 T CA -0.008 62.133 62.100 0.068 0.000 1.008 19 T CB 1.794 70.691 68.868 0.047 0.000 1.259 19 T HN 1.892 nan 8.240 nan 0.000 0.520 20 A N 1.125 123.979 122.820 0.058 0.000 2.610 20 A HA 0.874 5.196 4.320 0.002 0.000 0.291 20 A C -1.639 175.967 177.584 0.036 0.000 1.086 20 A CA -1.113 50.957 52.037 0.054 0.000 0.677 20 A CB 1.305 20.355 19.000 0.082 0.000 1.278 20 A HN 1.357 nan 8.150 nan 0.000 0.414 21 N N -1.006 117.712 118.700 0.031 0.000 2.494 21 N HA 0.838 5.579 4.740 0.002 0.000 0.270 21 N C -0.227 175.296 175.510 0.022 0.000 1.285 21 N CA -0.131 52.932 53.050 0.022 0.000 0.812 21 N CB 1.668 40.164 38.487 0.015 0.000 1.557 21 N HN 1.521 nan 8.380 nan 0.000 0.487 22 G N -0.737 108.074 108.800 0.018 0.000 2.494 22 G HA2 0.440 4.401 3.960 0.002 0.000 0.308 22 G HA3 0.440 4.401 3.960 0.002 0.000 0.308 22 G C -1.847 173.061 174.900 0.013 0.000 1.263 22 G CA -0.864 44.246 45.100 0.017 0.000 0.840 22 G HN 0.491 nan 8.290 nan 0.000 0.479 23 K N 0.300 120.708 120.400 0.014 0.000 2.221 23 K HA 0.506 4.827 4.320 0.002 0.000 0.243 23 K C -2.703 173.906 176.600 0.014 0.000 0.968 23 K CA -1.697 54.597 56.287 0.012 0.000 0.846 23 K CB 2.124 34.631 32.500 0.011 0.000 1.141 23 K HN 0.106 nan 8.250 nan 0.000 0.434 24 P HA -0.133 nan 4.420 nan 0.000 0.261 24 P C 0.688 177.998 177.300 0.017 0.000 1.165 24 P CA 1.427 64.536 63.100 0.015 0.000 0.759 24 P CB 0.195 31.902 31.700 0.013 0.000 0.772 25 G N 2.022 110.835 108.800 0.022 0.000 2.234 25 G HA2 -0.194 3.768 3.960 0.002 0.000 0.235 25 G HA3 -0.194 3.768 3.960 0.002 0.000 0.235 25 G C 0.068 174.981 174.900 0.023 0.000 0.997 25 G CA -0.263 44.849 45.100 0.021 0.000 0.623 25 G HN 0.500 nan 8.290 nan 0.000 0.514 26 D N 1.430 121.845 120.400 0.024 0.000 2.372 26 D HA 0.518 5.159 4.640 0.002 0.000 0.243 26 D C 0.447 176.769 176.300 0.037 0.000 1.121 26 D CA 0.771 54.787 54.000 0.026 0.000 0.898 26 D CB 0.984 41.800 40.800 0.026 0.000 1.202 26 D HN 0.115 nan 8.370 nan 0.000 0.428 27 T N 1.006 115.580 114.554 0.033 0.000 2.771 27 T HA 0.505 4.856 4.350 0.002 0.000 0.281 27 T C 0.032 174.758 174.700 0.044 0.000 0.982 27 T CA -0.742 61.383 62.100 0.041 0.000 0.978 27 T CB 0.993 69.874 68.868 0.021 0.000 0.930 27 T HN 0.220 nan 8.240 nan 0.000 0.447 28 V N 1.041 120.999 119.914 0.073 0.000 3.046 28 V HA 0.880 5.002 4.120 0.002 0.000 0.316 28 V C -0.358 175.784 176.094 0.080 0.000 1.104 28 V CA -0.802 61.543 62.300 0.076 0.000 1.006 28 V CB 2.126 34.005 31.823 0.093 0.000 1.058 28 V HN 0.752 nan 8.190 nan 0.000 0.440 29 T N 2.245 116.836 114.554 0.061 0.000 2.786 29 T HA 0.636 4.987 4.350 0.002 0.000 0.283 29 T C -0.559 174.187 174.700 0.076 0.000 0.992 29 T CA -0.303 61.821 62.100 0.040 0.000 0.954 29 T CB 1.336 70.207 68.868 0.005 0.000 0.934 29 T HN 0.710 nan 8.240 nan 0.000 0.440 30 V N 7.236 127.212 119.914 0.102 0.000 2.384 30 V HA 0.442 4.564 4.120 0.002 0.000 0.287 30 V C -2.057 174.096 176.094 0.098 0.000 1.020 30 V CA -2.013 60.375 62.300 0.147 0.000 0.850 30 V CB 1.585 33.589 31.823 0.301 0.000 0.987 30 V HN 0.690 nan 8.190 nan 0.000 0.436 31 P HA 0.408 nan 4.420 nan 0.000 0.282 31 P C -1.115 176.244 177.300 0.097 0.000 1.259 31 P CA -0.461 62.678 63.100 0.064 0.000 0.826 31 P CB 1.959 33.685 31.700 0.044 0.000 1.064 32 V N 2.054 122.031 119.914 0.104 0.000 2.407 32 V HA 0.344 4.465 4.120 0.002 0.000 0.291 32 V C 0.133 176.315 176.094 0.147 0.000 1.018 32 V CA -0.156 62.234 62.300 0.150 0.000 0.842 32 V CB 1.472 33.414 31.823 0.197 0.000 0.996 32 V HN 0.554 nan 8.190 nan 0.000 0.426 33 T N 5.540 120.192 114.554 0.163 0.000 2.855 33 T HA 0.682 5.033 4.350 0.002 0.000 0.281 33 T C -0.779 174.108 174.700 0.312 0.000 1.007 33 T CA -0.274 61.916 62.100 0.150 0.000 1.009 33 T CB 1.116 70.042 68.868 0.096 0.000 0.983 33 T HN 0.239 nan 8.240 nan 0.000 0.455 34 F N 1.726 121.673 119.950 -0.005 0.000 2.450 34 F HA 0.796 5.324 4.527 0.002 0.000 0.332 34 F C 0.474 176.239 175.800 -0.059 0.000 1.093 34 F CA -1.845 56.112 58.000 -0.071 0.000 1.003 34 F CB 1.270 40.228 39.000 -0.071 0.000 1.151 34 F HN 0.687 nan 8.300 nan 0.000 0.474 35 A N 1.545 124.409 122.820 0.072 0.000 2.515 35 A HA 0.681 5.002 4.320 0.002 0.000 0.296 35 A C -0.602 176.957 177.584 -0.042 0.000 1.094 35 A CA -0.712 51.336 52.037 0.018 0.000 0.718 35 A CB 0.996 19.996 19.000 -0.001 0.000 1.307 35 A HN 0.742 nan 8.150 nan 0.000 0.408 36 D N 0.001 120.384 120.400 -0.029 0.000 2.870 36 D HA -0.160 4.481 4.640 0.002 0.000 0.228 36 D C 1.162 177.435 176.300 -0.046 0.000 1.147 36 D CA 1.142 55.115 54.000 -0.045 0.000 0.757 36 D CB -1.779 38.978 40.800 -0.072 0.000 1.091 36 D HN 0.368 nan 8.370 nan 0.000 0.429 37 V N 0.308 120.216 119.914 -0.010 0.000 2.233 37 V HA -0.302 3.820 4.120 0.002 0.000 0.247 37 V C 2.727 178.828 176.094 0.012 0.000 1.050 37 V CA 2.653 64.960 62.300 0.012 0.000 1.010 37 V CB -0.601 31.273 31.823 0.085 0.000 0.637 37 V HN 0.524 nan 8.190 nan 0.000 0.444 38 A N -0.067 122.764 122.820 0.019 0.000 1.933 38 A HA -0.287 4.035 4.320 0.002 0.000 0.218 38 A C 2.312 179.897 177.584 0.003 0.000 1.175 38 A CA 2.250 54.297 52.037 0.017 0.000 0.628 38 A CB -0.558 18.453 19.000 0.018 0.000 0.814 38 A HN 0.596 nan 8.150 nan 0.000 0.444 39 K N -1.220 119.174 120.400 -0.010 0.000 2.152 39 K HA -0.098 4.223 4.320 0.002 0.000 0.206 39 K C 1.113 177.697 176.600 -0.026 0.000 1.048 39 K CA 1.563 57.838 56.287 -0.020 0.000 0.933 39 K CB -0.132 32.350 32.500 -0.030 0.000 0.721 39 K HN 0.334 nan 8.250 nan 0.000 0.447 40 M N 1.473 121.052 119.600 -0.034 0.000 2.453 40 M HA 0.105 4.586 4.480 0.002 0.000 0.239 40 M C -0.492 175.800 176.300 -0.013 0.000 1.151 40 M CA 0.459 55.734 55.300 -0.041 0.000 0.989 40 M CB 0.341 32.892 32.600 -0.082 0.000 1.548 40 M HN 0.086 nan 8.290 nan 0.000 0.479 41 K N 0.755 121.156 120.400 0.003 0.000 3.218 41 K HA -0.155 4.166 4.320 0.002 0.000 0.276 41 K C -0.592 176.033 176.600 0.042 0.000 1.173 41 K CA 0.179 56.478 56.287 0.021 0.000 0.812 41 K CB -2.270 30.242 32.500 0.019 0.000 1.275 41 K HN 0.529 nan 8.250 nan 0.000 0.504 42 N N -2.060 116.669 118.700 0.049 0.000 5.901 42 N HA -0.191 4.550 4.740 0.002 0.000 0.387 42 N C -0.548 175.030 175.510 0.114 0.000 1.106 42 N CA 1.058 54.159 53.050 0.085 0.000 2.316 42 N CB -0.139 38.405 38.487 0.096 0.000 0.641 42 N HN 0.066 nan 8.380 nan 0.000 0.638 43 V N 0.585 120.606 119.914 0.179 0.000 2.444 43 V HA 0.626 4.748 4.120 0.002 0.000 0.294 43 V C 1.371 177.695 176.094 0.385 0.000 1.022 43 V CA 0.251 62.703 62.300 0.252 0.000 0.850 43 V CB 1.376 33.374 31.823 0.291 0.000 0.992 43 V HN 0.942 nan 8.190 nan 0.000 0.426 44 G N 2.709 111.708 108.800 0.332 0.000 2.656 44 G HA2 0.269 4.231 3.960 0.002 0.000 0.211 44 G HA3 0.269 4.231 3.960 0.002 0.000 0.211 44 G C 0.509 175.571 174.900 0.271 0.000 1.137 44 G CA 0.764 46.044 45.100 0.300 0.000 0.802 44 G HN 0.636 nan 8.290 nan 0.000 0.527 45 T N -0.967 113.774 114.554 0.312 0.000 2.885 45 T HA 0.476 4.827 4.350 0.002 0.000 0.322 45 T C -1.620 173.235 174.700 0.259 0.000 1.387 45 T CA -0.022 62.211 62.100 0.222 0.000 1.041 45 T CB 1.058 69.950 68.868 0.040 0.000 1.287 45 T HN 0.780 nan 8.240 nan 0.000 0.491 46 C N 3.395 122.818 119.300 0.206 0.000 3.284 46 C HA 0.916 5.378 4.460 0.002 0.000 0.338 46 C C -1.561 173.361 174.990 -0.113 0.000 1.237 46 C CA -1.069 57.876 59.018 -0.123 0.000 1.276 46 C CB 1.163 28.691 27.740 -0.353 0.000 1.601 46 C HN 1.062 nan 8.230 nan 0.000 0.494 47 N N 0.489 119.028 118.700 -0.268 0.000 2.264 47 N HA 0.853 5.595 4.740 0.002 0.000 0.288 47 N C -1.048 174.359 175.510 -0.172 0.000 1.094 47 N CA -0.365 52.550 53.050 -0.225 0.000 0.817 47 N CB 2.383 40.768 38.487 -0.170 0.000 1.604 47 N HN 1.295 nan 8.380 nan 0.000 0.473 48 F N -1.576 118.142 119.950 -0.387 0.000 2.779 48 F HA 0.690 5.218 4.527 0.002 0.000 0.316 48 F C -2.193 173.356 175.800 -0.419 0.000 1.164 48 F CA -1.185 56.678 58.000 -0.228 0.000 0.924 48 F CB 1.227 40.320 39.000 0.155 0.000 1.348 48 F HN 0.268 nan 8.300 nan 0.000 0.467 49 Y N 1.738 122.343 120.300 0.508 0.000 2.386 49 Y HA 0.695 5.247 4.550 0.003 0.000 0.334 49 Y C -0.933 175.177 175.900 0.351 0.000 1.002 49 Y CA -0.988 57.311 58.100 0.331 0.000 1.068 49 Y CB 2.078 40.670 38.460 0.220 0.000 1.203 49 Y HN 0.542 nan 8.280 nan 0.000 0.443 50 L N 2.772 124.252 121.223 0.429 0.000 2.334 50 L HA 0.862 5.203 4.340 0.002 0.000 0.276 50 L C 0.485 177.552 176.870 0.328 0.000 1.014 50 L CA -0.987 54.035 54.840 0.303 0.000 0.815 50 L CB 1.985 44.233 42.059 0.315 0.000 1.268 50 L HN 0.838 nan 8.230 nan 0.000 0.428 51 G N 1.167 110.120 108.800 0.256 0.000 2.400 51 G HA2 0.630 4.592 3.960 0.002 0.000 0.333 51 G HA3 0.630 4.592 3.960 0.002 0.000 0.333 51 G C -1.551 173.512 174.900 0.273 0.000 1.143 51 G CA -0.243 44.978 45.100 0.201 0.000 0.914 51 G HN 0.609 nan 8.290 nan 0.000 0.480 52 Y N -0.885 119.473 120.300 0.096 0.000 2.597 52 Y HA 0.610 5.161 4.550 0.003 0.000 0.340 52 Y C -1.073 174.836 175.900 0.015 0.000 1.097 52 Y CA -1.757 56.364 58.100 0.036 0.000 1.037 52 Y CB 1.719 40.204 38.460 0.042 0.000 1.305 52 Y HN 0.396 nan 8.280 nan 0.000 0.463 53 D N 1.680 122.099 120.400 0.031 0.000 2.352 53 D HA 0.301 4.942 4.640 0.002 0.000 0.245 53 D C 0.673 176.986 176.300 0.022 0.000 1.224 53 D CA 0.352 54.331 54.000 -0.035 0.000 0.879 53 D CB 1.571 42.368 40.800 -0.004 0.000 1.057 53 D HN 0.848 nan 8.370 nan 0.000 0.491 54 A N 2.952 125.713 122.820 -0.098 0.000 2.209 54 A HA -0.081 4.241 4.320 0.002 0.000 0.212 54 A C 1.920 179.546 177.584 0.070 0.000 1.158 54 A CA 1.047 53.105 52.037 0.035 0.000 0.742 54 A CB -0.223 18.735 19.000 -0.070 0.000 0.790 54 A HN 0.536 nan 8.150 nan 0.000 0.472 55 S N -1.717 114.001 115.700 0.030 0.000 2.528 55 S HA 0.153 4.624 4.470 0.002 0.000 0.219 55 S C 1.152 175.774 174.600 0.035 0.000 0.985 55 S CA 0.643 58.860 58.200 0.028 0.000 0.914 55 S CB -0.032 63.174 63.200 0.009 0.000 0.776 55 S HN 0.204 nan 8.310 nan 0.000 0.526 56 L N 0.059 121.308 121.223 0.044 0.000 2.685 56 L HA 0.599 4.940 4.340 0.002 0.000 0.235 56 L C -0.113 176.777 176.870 0.032 0.000 1.070 56 L CA 0.575 55.431 54.840 0.027 0.000 0.888 56 L CB 0.085 42.144 42.059 0.001 0.000 1.203 56 L HN 0.315 nan 8.230 nan 0.000 0.499 57 L N 0.112 121.386 121.223 0.084 0.000 2.408 57 L HA 0.463 4.805 4.340 0.002 0.000 0.268 57 L C -0.498 176.521 176.870 0.248 0.000 0.986 57 L CA -0.527 54.364 54.840 0.085 0.000 0.820 57 L CB 2.414 44.368 42.059 -0.174 0.000 1.303 57 L HN 0.087 nan 8.230 nan 0.000 0.411 58 E N 2.466 122.796 120.200 0.216 0.000 2.187 58 E HA 0.475 4.826 4.350 0.002 0.000 0.268 58 E C -1.008 175.688 176.600 0.160 0.000 0.896 58 E CA -0.841 55.688 56.400 0.214 0.000 0.766 58 E CB 2.615 32.397 29.700 0.137 0.000 1.142 58 E HN 0.359 nan 8.360 nan 0.000 0.408 59 V N 4.501 124.437 119.914 0.037 0.000 2.508 59 V HA 0.081 4.202 4.120 0.002 0.000 0.281 59 V C 0.318 176.348 176.094 -0.106 0.000 1.041 59 V CA -0.017 62.181 62.300 -0.171 0.000 1.016 59 V CB 1.165 32.718 31.823 -0.449 0.000 0.984 59 V HN 0.806 nan 8.190 nan 0.000 0.478 60 V N 4.985 124.821 119.914 -0.131 0.000 2.575 60 V HA 0.196 4.317 4.120 0.002 0.000 0.242 60 V C 0.950 176.980 176.094 -0.107 0.000 1.045 60 V CA 1.432 63.681 62.300 -0.084 0.000 1.065 60 V CB 0.081 31.867 31.823 -0.061 0.000 0.717 60 V HN 1.168 nan 8.190 nan 0.000 0.467 61 S N -1.743 113.862 115.700 -0.158 0.000 2.567 61 S HA 0.684 5.156 4.470 0.002 0.000 0.270 61 S C -1.409 173.087 174.600 -0.175 0.000 1.152 61 S CA -0.652 57.465 58.200 -0.138 0.000 0.835 61 S CB 2.267 65.408 63.200 -0.098 0.000 1.115 61 S HN -0.071 nan 8.310 nan 0.000 0.459 62 V N 1.717 121.555 119.914 -0.126 0.000 2.577 62 V HA 0.616 4.738 4.120 0.002 0.000 0.303 62 V C -1.378 174.712 176.094 -0.007 0.000 1.042 62 V CA -0.461 61.790 62.300 -0.081 0.000 0.872 62 V CB 1.772 33.512 31.823 -0.137 0.000 0.998 62 V HN 0.985 nan 8.190 nan 0.000 0.423 63 D N 2.867 123.222 120.400 -0.075 0.000 2.738 63 D HA 0.598 5.240 4.640 0.002 0.000 0.237 63 D C -0.047 175.926 176.300 -0.545 0.000 1.123 63 D CA -0.224 53.645 54.000 -0.218 0.000 0.856 63 D CB 2.679 43.371 40.800 -0.179 0.000 1.552 63 D HN 0.695 nan 8.370 nan 0.000 0.480 64 A N 1.349 123.529 122.820 -1.068 0.000 2.531 64 A HA 0.499 4.820 4.320 0.002 0.000 0.236 64 A C 0.794 177.968 177.584 -0.682 0.000 1.062 64 A CA 0.355 51.548 52.037 -1.406 0.000 0.760 64 A CB 0.290 18.461 19.000 -1.381 0.000 0.995 64 A HN 0.543 nan 8.150 nan 0.000 0.501 65 G N 0.843 109.282 108.800 -0.602 0.000 2.557 65 G HA2 0.482 4.444 3.960 0.002 0.000 0.292 65 G HA3 0.482 4.444 3.960 0.002 0.000 0.292 65 G C -1.669 173.066 174.900 -0.274 0.000 1.237 65 G CA -1.039 43.852 45.100 -0.348 0.000 0.978 65 G HN 0.433 nan 8.290 nan 0.000 0.498 66 P HA -0.108 nan 4.420 nan 0.000 0.219 66 P C 1.881 179.116 177.300 -0.109 0.000 1.146 66 P CA 0.965 63.992 63.100 -0.123 0.000 0.808 66 P CB -0.011 31.638 31.700 -0.086 0.000 0.779 67 I N -4.579 115.914 120.570 -0.128 0.000 2.928 67 I HA 0.025 4.196 4.170 0.002 0.000 0.266 67 I C 0.111 176.163 176.117 -0.109 0.000 1.234 67 I CA 0.456 61.698 61.300 -0.095 0.000 1.483 67 I CB -0.305 37.646 38.000 -0.083 0.000 1.097 67 I HN -0.351 nan 8.210 nan 0.000 0.455 68 V N 3.809 123.619 119.914 -0.174 0.000 2.408 68 V HA 0.224 4.346 4.120 0.002 0.000 0.267 68 V C 0.184 176.269 176.094 -0.015 0.000 1.047 68 V CA -0.486 61.732 62.300 -0.136 0.000 0.937 68 V CB 0.596 32.265 31.823 -0.257 0.000 0.999 68 V HN 0.252 nan 8.190 nan 0.000 0.472 69 K N 3.989 124.447 120.400 0.097 0.000 2.205 69 K HA 0.291 4.612 4.320 0.002 0.000 0.279 69 K C 0.601 177.281 176.600 0.134 0.000 1.027 69 K CA -0.567 55.777 56.287 0.096 0.000 0.932 69 K CB 0.317 32.882 32.500 0.108 0.000 1.032 69 K HN 0.603 nan 8.250 nan 0.000 0.466 70 N N 1.446 120.192 118.700 0.076 0.000 2.696 70 N HA -0.242 4.500 4.740 0.002 0.000 0.256 70 N C 0.314 175.885 175.510 0.102 0.000 1.031 70 N CA 0.702 53.796 53.050 0.073 0.000 0.730 70 N CB -0.889 37.642 38.487 0.074 0.000 0.894 70 N HN 0.800 nan 8.380 nan 0.000 0.544 71 A N 0.472 123.334 122.820 0.070 0.000 1.933 71 A HA 0.108 4.429 4.320 0.002 0.000 0.218 71 A C 2.425 180.085 177.584 0.126 0.000 1.175 71 A CA 2.139 54.235 52.037 0.098 0.000 0.628 71 A CB -0.816 18.133 19.000 -0.086 0.000 0.814 71 A HN 0.915 nan 8.150 nan 0.000 0.444 72 A N -0.626 122.232 122.820 0.063 0.000 1.948 72 A HA -0.056 4.265 4.320 0.002 0.000 0.220 72 A C 2.164 179.787 177.584 0.065 0.000 1.177 72 A CA 2.134 54.205 52.037 0.058 0.000 0.636 72 A CB -0.682 18.334 19.000 0.026 0.000 0.815 72 A HN 0.456 nan 8.150 nan 0.000 0.449 73 V N -0.180 119.773 119.914 0.065 0.000 2.575 73 V HA -0.061 4.061 4.120 0.002 0.000 0.242 73 V C 1.733 177.858 176.094 0.052 0.000 1.045 73 V CA 1.595 63.922 62.300 0.044 0.000 1.065 73 V CB -0.631 31.208 31.823 0.027 0.000 0.717 73 V HN 0.508 nan 8.190 nan 0.000 0.467 74 N N -0.823 117.941 118.700 0.106 0.000 2.392 74 N HA 0.134 4.876 4.740 0.002 0.000 0.177 74 N C -0.064 175.581 175.510 0.226 0.000 1.066 74 N CA 0.260 53.358 53.050 0.081 0.000 0.895 74 N CB 0.462 39.027 38.487 0.131 0.000 0.988 74 N HN 0.508 nan 8.380 nan 0.000 0.457 75 F N 0.753 120.775 119.950 0.120 0.000 2.507 75 F HA 0.530 5.059 4.527 0.002 0.000 0.325 75 F C -0.563 175.257 175.800 0.034 0.000 1.116 75 F CA -0.538 57.548 58.000 0.142 0.000 0.930 75 F CB 1.360 40.409 39.000 0.082 0.000 1.146 75 F HN -0.312 nan 8.300 nan 0.000 0.447 76 S N 2.642 117.996 115.700 -0.577 0.000 2.569 76 S HA 0.809 5.281 4.470 0.002 0.000 0.280 76 S C -1.247 172.921 174.600 -0.719 0.000 1.111 76 S CA -0.752 57.179 58.200 -0.448 0.000 0.887 76 S CB 1.910 64.969 63.200 -0.235 0.000 1.095 76 S HN 0.830 nan 8.310 nan 0.000 0.476 77 S N 0.193 115.610 115.700 -0.472 0.000 2.596 77 S HA 0.881 5.353 4.470 0.002 0.000 0.270 77 S C -1.091 173.308 174.600 -0.334 0.000 1.155 77 S CA -0.729 57.151 58.200 -0.533 0.000 0.827 77 S CB 1.779 64.591 63.200 -0.647 0.000 1.130 77 S HN 0.722 nan 8.310 nan 0.000 0.467 78 S N -0.383 115.114 115.700 -0.339 0.000 2.537 78 S HA 0.811 5.283 4.470 0.002 0.000 0.270 78 S C -1.562 172.938 174.600 -0.167 0.000 1.142 78 S CA -0.145 57.940 58.200 -0.190 0.000 0.870 78 S CB 1.384 64.512 63.200 -0.121 0.000 1.112 78 S HN 1.902 nan 8.310 nan 0.000 0.466 79 A N 2.026 124.796 122.820 -0.083 0.000 2.398 79 A HA 0.862 5.183 4.320 0.002 0.000 0.301 79 A C -0.642 176.979 177.584 0.062 0.000 1.041 79 A CA -0.563 51.477 52.037 0.006 0.000 0.711 79 A CB 1.705 20.696 19.000 -0.015 0.000 1.240 79 A HN 1.090 nan 8.150 nan 0.000 0.420 80 S N 2.388 118.154 115.700 0.110 0.000 2.649 80 S HA 0.420 4.891 4.470 0.002 0.000 0.274 80 S C -0.186 174.456 174.600 0.069 0.000 1.176 80 S CA -0.224 58.025 58.200 0.081 0.000 0.988 80 S CB 0.363 63.585 63.200 0.037 0.000 1.071 80 S HN 1.211 nan 8.310 nan 0.000 0.478 81 N N 3.103 121.839 118.700 0.059 0.000 2.686 81 N HA -0.233 4.509 4.740 0.002 0.000 0.261 81 N C 0.812 176.222 175.510 -0.166 0.000 1.001 81 N CA 1.018 54.053 53.050 -0.025 0.000 0.764 81 N CB -1.084 37.390 38.487 -0.022 0.000 0.898 81 N HN 1.635 nan 8.380 nan 0.000 0.544 82 G N -1.063 107.486 108.800 -0.419 0.000 2.175 82 G HA2 -0.242 3.720 3.960 0.002 0.000 0.244 82 G HA3 -0.242 3.720 3.960 0.002 0.000 0.244 82 G C 0.005 174.627 174.900 -0.464 0.000 0.982 82 G CA 0.484 45.026 45.100 -0.931 0.000 0.641 82 G HN 0.512 nan 8.290 nan 0.000 0.527 83 T N 0.789 115.330 114.554 -0.021 0.000 2.861 83 T HA 0.676 5.027 4.350 0.002 0.000 0.287 83 T C -0.141 174.736 174.700 0.295 0.000 1.003 83 T CA -0.380 61.828 62.100 0.179 0.000 0.977 83 T CB 2.054 70.995 68.868 0.120 0.000 0.996 83 T HN 0.357 nan 8.240 nan 0.000 0.448 84 I N 2.173 122.926 120.570 0.306 0.000 2.406 84 I HA 0.430 4.601 4.170 0.002 0.000 0.290 84 I C 0.145 176.248 176.117 -0.022 0.000 0.999 84 I CA -0.633 60.712 61.300 0.076 0.000 1.124 84 I CB 1.853 39.858 38.000 0.008 0.000 1.289 84 I HN 0.494 nan 8.210 nan 0.000 0.441 85 S N 5.395 120.963 115.700 -0.221 0.000 2.525 85 S HA 0.710 5.181 4.470 0.002 0.000 0.290 85 S C -0.764 173.409 174.600 -0.712 0.000 1.152 85 S CA -0.465 57.549 58.200 -0.310 0.000 1.072 85 S CB 1.039 64.210 63.200 -0.050 0.000 1.027 85 S HN 0.292 nan 8.310 nan 0.000 0.500 86 F N 1.636 121.181 119.950 -0.675 0.000 2.565 86 F HA 0.693 5.221 4.527 0.002 0.000 0.313 86 F C -0.625 174.841 175.800 -0.556 0.000 1.091 86 F CA -0.971 56.624 58.000 -0.675 0.000 0.915 86 F CB 1.662 40.121 39.000 -0.901 0.000 1.208 86 F HN 0.311 nan 8.300 nan 0.000 0.453 87 L N 4.296 125.363 121.223 -0.260 0.000 2.476 87 L HA 0.595 4.936 4.340 0.002 0.000 0.269 87 L C -2.100 174.775 176.870 0.008 0.000 0.965 87 L CA -0.610 54.156 54.840 -0.123 0.000 0.845 87 L CB 1.527 43.495 42.059 -0.152 0.000 1.259 87 L HN 0.500 nan 8.230 nan 0.000 0.403 88 F N 6.385 126.371 119.950 0.061 0.000 2.520 88 F HA 0.843 5.371 4.527 0.002 0.000 0.322 88 F C -1.895 173.983 175.800 0.130 0.000 1.103 88 F CA -0.852 57.262 58.000 0.190 0.000 0.926 88 F CB 1.827 41.140 39.000 0.521 0.000 1.154 88 F HN 0.510 nan 8.300 nan 0.000 0.453 89 L N 5.465 126.177 121.223 -0.851 0.000 2.493 89 L HA 0.393 4.734 4.340 0.002 0.000 0.265 89 L C -1.507 174.790 176.870 -0.955 0.000 0.954 89 L CA -0.462 53.899 54.840 -0.798 0.000 0.844 89 L CB 1.616 43.489 42.059 -0.310 0.000 1.302 89 L HN 0.650 nan 8.230 nan 0.000 0.405 90 D N 3.300 123.244 120.400 -0.760 0.000 2.346 90 D HA 0.061 4.703 4.640 0.002 0.000 0.267 90 D C 0.595 176.798 176.300 -0.162 0.000 1.320 90 D CA 0.536 54.361 54.000 -0.292 0.000 0.951 90 D CB 0.413 41.191 40.800 -0.035 0.000 1.079 90 D HN 0.613 nan 8.370 nan 0.000 0.509 91 N N 1.744 120.367 118.700 -0.129 0.000 2.453 91 N HA -0.124 4.617 4.740 0.002 0.000 0.183 91 N C 1.378 176.868 175.510 -0.034 0.000 1.041 91 N CA 1.047 54.052 53.050 -0.074 0.000 0.900 91 N CB 0.222 38.676 38.487 -0.056 0.000 0.961 91 N HN 0.535 nan 8.380 nan 0.000 0.443 92 T N -1.247 113.297 114.554 -0.016 0.000 3.113 92 T HA 0.073 4.425 4.350 0.002 0.000 0.256 92 T C 1.391 176.094 174.700 0.006 0.000 1.131 92 T CA -0.009 62.092 62.100 0.003 0.000 1.074 92 T CB 0.118 68.998 68.868 0.019 0.000 0.944 92 T HN 0.092 nan 8.240 nan 0.000 0.516 93 I N 0.904 121.472 120.570 -0.003 0.000 4.205 93 I HA -0.333 3.838 4.170 0.002 0.000 0.094 93 I C 1.660 177.795 176.117 0.030 0.000 0.521 93 I CA 2.304 63.607 61.300 0.006 0.000 1.179 93 I CB -2.546 35.456 38.000 0.004 0.000 1.046 93 I HN 0.670 nan 8.210 nan 0.000 0.179 94 T N -4.198 110.377 114.554 0.035 0.000 2.958 94 T HA 0.230 4.581 4.350 0.002 0.000 0.256 94 T C 0.959 175.693 174.700 0.056 0.000 0.983 94 T CA 0.590 62.718 62.100 0.046 0.000 0.924 94 T CB 0.598 69.486 68.868 0.035 0.000 1.136 94 T HN 0.163 nan 8.240 nan 0.000 0.506 95 D N 1.687 122.120 120.400 0.054 0.000 2.389 95 D HA 0.177 4.818 4.640 0.002 0.000 0.206 95 D C 0.647 176.991 176.300 0.075 0.000 1.055 95 D CA 0.336 54.369 54.000 0.056 0.000 0.856 95 D CB 0.506 41.331 40.800 0.041 0.000 0.957 95 D HN 0.580 nan 8.370 nan 0.000 0.509 96 E N 0.499 120.759 120.200 0.101 0.000 3.575 96 E HA 0.222 4.573 4.350 0.002 0.000 0.201 96 E C -0.142 176.604 176.600 0.244 0.000 0.999 96 E CA -0.134 56.353 56.400 0.145 0.000 1.315 96 E CB 1.077 30.856 29.700 0.132 0.000 1.146 96 E HN 0.074 nan 8.360 nan 0.000 0.453 97 L N 0.986 122.337 121.223 0.214 0.000 2.464 97 L HA 0.291 4.633 4.340 0.002 0.000 0.264 97 L C 0.542 177.568 176.870 0.259 0.000 1.199 97 L CA -0.399 54.610 54.840 0.281 0.000 0.818 97 L CB 0.620 42.794 42.059 0.191 0.000 1.102 97 L HN 0.171 nan 8.230 nan 0.000 0.473 98 I N 1.321 122.051 120.570 0.267 0.000 2.436 98 I HA 0.007 4.178 4.170 0.002 0.000 0.289 98 I C 0.896 177.095 176.117 0.137 0.000 1.083 98 I CA 0.289 61.669 61.300 0.133 0.000 1.372 98 I CB 0.827 38.870 38.000 0.072 0.000 1.408 98 I HN 0.768 nan 8.210 nan 0.000 0.516 99 T N 1.422 116.035 114.554 0.098 0.000 3.016 99 T HA 0.455 4.806 4.350 0.002 0.000 0.271 99 T C 0.310 175.049 174.700 0.064 0.000 0.968 99 T CA -0.232 61.917 62.100 0.082 0.000 0.891 99 T CB 0.525 69.435 68.868 0.070 0.000 1.149 99 T HN 0.511 nan 8.240 nan 0.000 0.524 100 A N 1.165 124.022 122.820 0.061 0.000 2.355 100 A HA 0.694 5.015 4.320 0.002 0.000 0.324 100 A C -1.133 176.488 177.584 0.060 0.000 1.117 100 A CA -0.707 51.358 52.037 0.046 0.000 0.785 100 A CB 0.906 19.922 19.000 0.026 0.000 1.254 100 A HN 0.191 nan 8.150 nan 0.000 0.453 101 D N 0.226 120.657 120.400 0.052 0.000 2.414 101 D HA 0.533 5.174 4.640 0.002 0.000 0.242 101 D C 0.764 177.087 176.300 0.038 0.000 1.129 101 D CA 1.926 55.963 54.000 0.061 0.000 0.885 101 D CB 1.207 42.032 40.800 0.041 0.000 1.198 101 D HN 1.053 nan 8.370 nan 0.000 0.437 102 G N -0.397 108.428 108.800 0.043 0.000 2.356 102 G HA2 0.094 4.055 3.960 0.002 0.000 0.266 102 G HA3 0.094 4.055 3.960 0.002 0.000 0.266 102 G C -1.413 173.477 174.900 -0.016 0.000 1.312 102 G CA -0.790 44.314 45.100 0.007 0.000 0.922 102 G HN 0.386 nan 8.290 nan 0.000 0.480 103 V N 1.698 121.584 119.914 -0.047 0.000 2.427 103 V HA 0.342 4.464 4.120 0.002 0.000 0.268 103 V C 1.196 177.204 176.094 -0.144 0.000 1.046 103 V CA 0.322 62.582 62.300 -0.067 0.000 0.970 103 V CB 0.799 32.585 31.823 -0.062 0.000 1.001 103 V HN 0.695 nan 8.190 nan 0.000 0.476 104 F N 4.875 124.596 119.950 -0.382 0.000 2.270 104 F HA 0.482 5.010 4.527 0.002 0.000 0.295 104 F C 0.952 176.574 175.800 -0.297 0.000 1.087 104 F CA 0.738 58.417 58.000 -0.535 0.000 1.365 104 F CB 0.283 38.668 39.000 -1.026 0.000 1.056 104 F HN 0.515 nan 8.300 nan 0.000 0.506 105 A N 0.032 122.724 122.820 -0.214 0.000 2.594 105 A HA 0.542 4.863 4.320 0.002 0.000 0.295 105 A C -1.547 176.005 177.584 -0.054 0.000 1.071 105 A CA -0.857 51.052 52.037 -0.213 0.000 0.685 105 A CB 0.810 19.878 19.000 0.114 0.000 1.285 105 A HN 0.154 nan 8.150 nan 0.000 0.405 106 N N 0.873 119.529 118.700 -0.074 0.000 2.399 106 N HA 0.531 5.272 4.740 0.002 0.000 0.280 106 N C -1.363 174.120 175.510 -0.044 0.000 1.008 106 N CA -0.131 52.893 53.050 -0.044 0.000 0.894 106 N CB 1.653 40.091 38.487 -0.081 0.000 1.273 106 N HN 0.583 nan 8.380 nan 0.000 0.486 107 I N 1.792 122.328 120.570 -0.058 0.000 2.336 107 I HA 0.279 4.451 4.170 0.002 0.000 0.292 107 I C 0.215 176.138 176.117 -0.324 0.000 0.991 107 I CA -0.518 60.637 61.300 -0.241 0.000 1.227 107 I CB 1.101 38.870 38.000 -0.384 0.000 1.366 107 I HN 0.070 nan 8.210 nan 0.000 0.466 108 K N 6.228 126.419 120.400 -0.349 0.000 2.240 108 K HA 0.548 4.870 4.320 0.002 0.000 0.271 108 K C -1.259 175.146 176.600 -0.325 0.000 1.018 108 K CA -0.342 55.804 56.287 -0.235 0.000 0.874 108 K CB 1.176 33.601 32.500 -0.124 0.000 1.098 108 K HN 0.254 nan 8.250 nan 0.000 0.458 109 F N 1.780 121.692 119.950 -0.064 0.000 2.480 109 F HA 0.373 4.902 4.527 0.003 0.000 0.329 109 F C 0.393 176.168 175.800 -0.042 0.000 1.091 109 F CA -0.831 57.121 58.000 -0.080 0.000 0.972 109 F CB 1.588 40.537 39.000 -0.085 0.000 1.150 109 F HN 0.253 nan 8.300 nan 0.000 0.467 110 K N 3.895 124.401 120.400 0.176 0.000 2.185 110 K HA 0.574 4.896 4.320 0.002 0.000 0.269 110 K C -1.269 175.389 176.600 0.096 0.000 0.987 110 K CA -0.474 55.874 56.287 0.102 0.000 0.865 110 K CB 0.815 33.355 32.500 0.066 0.000 1.090 110 K HN 0.663 nan 8.250 nan 0.000 0.450 111 L N 4.432 125.694 121.223 0.064 0.000 2.326 111 L HA 0.351 4.693 4.340 0.002 0.000 0.278 111 L C 0.233 177.124 176.870 0.034 0.000 1.092 111 L CA -0.599 54.264 54.840 0.039 0.000 0.810 111 L CB 1.151 43.225 42.059 0.026 0.000 1.153 111 L HN 0.640 nan 8.230 nan 0.000 0.439 112 K N 1.034 121.451 120.400 0.029 0.000 2.240 112 K HA 0.376 4.698 4.320 0.002 0.000 0.237 112 K C -0.165 176.446 176.600 0.018 0.000 1.027 112 K CA -0.699 55.605 56.287 0.028 0.000 0.937 112 K CB 1.379 33.900 32.500 0.035 0.000 1.171 112 K HN 0.433 nan 8.250 nan 0.000 0.479 113 S N 0.546 116.257 115.700 0.017 0.000 2.565 113 S HA 0.334 4.806 4.470 0.002 0.000 0.276 113 S C -0.733 173.873 174.600 0.009 0.000 1.326 113 S CA -0.764 57.444 58.200 0.012 0.000 1.045 113 S CB 0.246 63.453 63.200 0.012 0.000 0.918 113 S HN 0.366 nan 8.310 nan 0.000 0.505 114 V N 1.812 121.731 119.914 0.007 0.000 3.049 114 V HA 0.644 4.765 4.120 0.002 0.000 0.309 114 V C 0.644 176.741 176.094 0.005 0.000 1.148 114 V CA -0.337 61.966 62.300 0.005 0.000 0.990 114 V CB 1.201 33.025 31.823 0.003 0.000 1.039 114 V HN 0.853 nan 8.190 nan 0.000 0.430 115 T N -1.190 113.366 114.554 0.004 0.000 3.051 115 T HA 0.648 4.999 4.350 0.002 0.000 0.255 115 T C 0.633 175.335 174.700 0.004 0.000 1.085 115 T CA 0.717 62.819 62.100 0.004 0.000 1.109 115 T CB 0.255 69.126 68.868 0.004 0.000 0.921 115 T HN 1.722 nan 8.240 nan 0.000 0.488 116 A N 0.737 123.559 122.820 0.003 0.000 2.498 116 A HA 0.655 4.976 4.320 0.002 0.000 0.298 116 A C -0.490 177.096 177.584 0.003 0.000 1.075 116 A CA -1.056 50.983 52.037 0.003 0.000 0.714 116 A CB 1.338 20.340 19.000 0.003 0.000 1.299 116 A HN 0.263 nan 8.150 nan 0.000 0.407 117 K N 0.872 121.274 120.400 0.003 0.000 2.491 117 K HA 0.259 4.581 4.320 0.002 0.000 0.279 117 K C -0.861 175.740 176.600 0.001 0.000 1.026 117 K CA 0.982 57.270 56.287 0.002 0.000 1.070 117 K CB 0.084 32.586 32.500 0.003 0.000 0.887 117 K HN 0.627 nan 8.250 nan 0.000 0.481 118 T N 3.129 117.683 114.554 -0.001 0.000 2.921 118 T HA 0.198 4.549 4.350 0.002 0.000 0.297 118 T C -1.124 173.573 174.700 -0.006 0.000 1.013 118 T CA -0.664 61.435 62.100 -0.002 0.000 0.990 118 T CB 1.798 70.664 68.868 -0.004 0.000 1.023 118 T HN 0.478 nan 8.240 nan 0.000 0.447 119 T N 2.640 117.192 114.554 -0.004 0.000 2.758 119 T HA 0.563 4.914 4.350 0.002 0.000 0.285 119 T C -0.042 174.653 174.700 -0.008 0.000 0.981 119 T CA -0.365 61.732 62.100 -0.006 0.000 0.965 119 T CB 1.214 70.083 68.868 0.002 0.000 0.927 119 T HN 0.584 nan 8.240 nan 0.000 0.448 120 T N 5.149 119.690 114.554 -0.021 0.000 2.829 120 T HA 0.593 4.945 4.350 0.002 0.000 0.280 120 T C -2.715 171.972 174.700 -0.022 0.000 0.999 120 T CA -2.383 59.703 62.100 -0.023 0.000 0.983 120 T CB 1.081 69.926 68.868 -0.038 0.000 0.968 120 T HN 0.217 nan 8.240 nan 0.000 0.446 121 P HA 0.411 nan 4.420 nan 0.000 0.281 121 P C -1.166 176.157 177.300 0.039 0.000 1.249 121 P CA -0.479 62.637 63.100 0.027 0.000 0.810 121 P CB 0.987 32.715 31.700 0.046 0.000 1.008 122 V N 2.583 122.534 119.914 0.062 0.000 2.350 122 V HA 0.398 4.520 4.120 0.002 0.000 0.285 122 V C 0.535 176.692 176.094 0.105 0.000 1.014 122 V CA -0.249 62.119 62.300 0.113 0.000 0.831 122 V CB 1.135 33.041 31.823 0.139 0.000 1.000 122 V HN 0.758 nan 8.190 nan 0.000 0.433 123 T N 1.309 115.933 114.554 0.117 0.000 2.932 123 T HA 0.733 5.085 4.350 0.002 0.000 0.289 123 T C -0.599 174.160 174.700 0.099 0.000 1.039 123 T CA -0.610 61.570 62.100 0.135 0.000 1.024 123 T CB 1.475 70.434 68.868 0.151 0.000 1.090 123 T HN 0.111 nan 8.240 nan 0.000 0.496 124 F N 1.640 121.698 119.950 0.179 0.000 2.438 124 F HA 0.408 4.936 4.527 0.002 0.000 0.356 124 F C 1.225 177.146 175.800 0.201 0.000 1.099 124 F CA -0.448 57.682 58.000 0.218 0.000 1.185 124 F CB 0.879 39.971 39.000 0.154 0.000 1.115 124 F HN 0.379 nan 8.300 nan 0.000 0.526 125 K N 1.405 122.040 120.400 0.392 0.000 2.087 125 K HA 0.187 4.508 4.320 0.002 0.000 0.255 125 K C -0.822 175.964 176.600 0.310 0.000 0.988 125 K CA -1.060 55.402 56.287 0.292 0.000 0.915 125 K CB 0.801 33.439 32.500 0.231 0.000 1.043 125 K HN 0.495 nan 8.250 nan 0.000 0.457 126 D N 0.351 120.870 120.400 0.197 0.000 2.458 126 D HA 0.288 4.930 4.640 0.002 0.000 0.243 126 D C -0.140 176.270 176.300 0.183 0.000 1.146 126 D CA 1.241 55.343 54.000 0.170 0.000 0.877 126 D CB 0.390 41.248 40.800 0.096 0.000 1.176 126 D HN 0.620 nan 8.370 nan 0.000 0.461 127 G N 1.175 110.125 108.800 0.251 0.000 2.317 127 G HA2 0.564 4.525 3.960 0.002 0.000 0.445 127 G HA3 0.564 4.525 3.960 0.002 0.000 0.445 127 G C -0.048 175.116 174.900 0.440 0.000 1.486 127 G CA -0.182 45.083 45.100 0.275 0.000 0.991 127 G HN 1.313 nan 8.290 nan 0.000 0.660 128 G N -0.962 108.056 108.800 0.363 0.000 2.710 128 G HA2 0.581 4.543 3.960 0.002 0.000 0.668 128 G HA3 0.581 4.543 3.960 0.002 0.000 0.668 128 G C 0.038 175.036 174.900 0.164 0.000 1.320 128 G CA 0.921 46.186 45.100 0.275 0.000 0.860 128 G HN 2.926 nan 8.290 nan 0.000 0.538 129 A N -1.071 121.773 122.820 0.041 0.000 2.610 129 A HA 0.897 5.218 4.320 0.002 0.000 0.291 129 A C -1.370 176.155 177.584 -0.098 0.000 1.086 129 A CA -0.507 51.577 52.037 0.078 0.000 0.677 129 A CB 1.084 20.132 19.000 0.081 0.000 1.278 129 A HN 1.660 nan 8.150 nan 0.000 0.414 130 F N 0.126 120.086 119.950 0.015 0.000 2.540 130 F HA 0.634 5.162 4.527 0.002 0.000 0.317 130 F C 0.843 176.646 175.800 0.007 0.000 1.104 130 F CA -0.249 57.748 58.000 -0.006 0.000 0.913 130 F CB 2.828 41.751 39.000 -0.129 0.000 1.170 130 F HN 0.808 nan 8.300 nan 0.000 0.450 131 G N 1.634 110.540 108.800 0.177 0.000 2.416 131 G HA2 0.492 4.453 3.960 0.002 0.000 0.329 131 G HA3 0.492 4.453 3.960 0.002 0.000 0.329 131 G C -1.228 173.756 174.900 0.140 0.000 1.173 131 G CA -0.629 44.547 45.100 0.127 0.000 0.929 131 G HN 0.589 nan 8.290 nan 0.000 0.475 132 D N 0.313 120.772 120.400 0.099 0.000 2.425 132 D HA 0.296 4.937 4.640 0.002 0.000 0.274 132 D C 1.711 178.072 176.300 0.102 0.000 1.242 132 D CA 0.078 54.132 54.000 0.091 0.000 1.060 132 D CB 0.055 40.887 40.800 0.052 0.000 1.112 132 D HN 0.423 nan 8.370 nan 0.000 0.561 133 G N -2.042 106.812 108.800 0.090 0.000 2.586 133 G HA2 -0.108 3.853 3.960 0.002 0.000 0.215 133 G HA3 -0.108 3.853 3.960 0.002 0.000 0.215 133 G C 1.068 176.011 174.900 0.071 0.000 1.128 133 G CA 1.250 46.405 45.100 0.092 0.000 0.774 133 G HN 0.704 nan 8.290 nan 0.000 0.543 134 T N -3.441 111.148 114.554 0.058 0.000 3.132 134 T HA 0.334 4.686 4.350 0.002 0.000 0.274 134 T C 1.244 175.970 174.700 0.043 0.000 1.011 134 T CA -0.044 62.082 62.100 0.044 0.000 0.899 134 T CB 0.064 68.952 68.868 0.034 0.000 1.089 134 T HN 0.110 nan 8.240 nan 0.000 0.543 135 M N 0.289 119.923 119.600 0.056 0.000 2.872 135 M HA -0.154 4.327 4.480 0.002 0.000 0.200 135 M C -0.183 176.145 176.300 0.047 0.000 0.582 135 M CA 0.396 55.728 55.300 0.053 0.000 0.706 135 M CB -3.263 29.358 32.600 0.035 0.000 2.560 135 M HN 0.428 nan 8.290 nan 0.000 0.476 136 S N 0.445 116.172 115.700 0.046 0.000 2.585 136 S HA 0.458 4.929 4.470 0.002 0.000 0.277 136 S C 0.477 175.104 174.600 0.045 0.000 1.241 136 S CA -0.907 57.316 58.200 0.038 0.000 1.041 136 S CB 2.508 65.726 63.200 0.029 0.000 0.987 136 S HN 0.337 nan 8.310 nan 0.000 0.512 137 K N 1.993 122.417 120.400 0.041 0.000 2.484 137 K HA 0.061 4.383 4.320 0.002 0.000 0.280 137 K C -0.782 175.840 176.600 0.038 0.000 1.013 137 K CA 0.240 56.556 56.287 0.049 0.000 1.029 137 K CB 0.028 32.551 32.500 0.040 0.000 0.902 137 K HN 0.514 nan 8.250 nan 0.000 0.481 138 I N 5.166 125.765 120.570 0.048 0.000 2.301 138 I HA 0.055 4.227 4.170 0.002 0.000 0.292 138 I C 1.073 177.181 176.117 -0.015 0.000 1.046 138 I CA -0.282 61.019 61.300 0.002 0.000 1.282 138 I CB 1.397 39.384 38.000 -0.023 0.000 1.409 138 I HN 0.815 nan 8.210 nan 0.000 0.484 139 A N 4.434 127.238 122.820 -0.027 0.000 2.014 139 A HA 0.016 4.337 4.320 0.002 0.000 0.218 139 A C 1.019 178.564 177.584 -0.064 0.000 1.163 139 A CA 0.820 52.838 52.037 -0.030 0.000 0.652 139 A CB -0.013 18.973 19.000 -0.023 0.000 0.808 139 A HN 0.612 nan 8.150 nan 0.000 0.449 140 S N -0.014 115.626 115.700 -0.098 0.000 2.566 140 S HA 0.552 5.024 4.470 0.002 0.000 0.324 140 S C -0.867 173.604 174.600 -0.216 0.000 1.081 140 S CA -0.485 57.634 58.200 -0.134 0.000 1.105 140 S CB 1.552 64.684 63.200 -0.112 0.000 0.981 140 S HN 0.120 nan 8.310 nan 0.000 0.464 141 V N 3.152 122.905 119.914 -0.268 0.000 2.443 141 V HA 0.389 4.510 4.120 0.002 0.000 0.293 141 V C -0.093 175.762 176.094 -0.399 0.000 1.021 141 V CA -0.669 61.368 62.300 -0.439 0.000 0.848 141 V CB 1.752 33.192 31.823 -0.639 0.000 0.998 141 V HN 0.809 nan 8.190 nan 0.000 0.424 142 T N 5.553 119.875 114.554 -0.387 0.000 2.747 142 T HA 0.352 4.703 4.350 0.002 0.000 0.301 142 T C -0.081 174.369 174.700 -0.417 0.000 0.952 142 T CA -0.377 61.531 62.100 -0.321 0.000 0.983 142 T CB 0.178 68.910 68.868 -0.227 0.000 0.930 142 T HN 0.539 nan 8.240 nan 0.000 0.494 143 K N 2.716 122.821 120.400 -0.491 0.000 2.213 143 K HA 0.486 4.808 4.320 0.002 0.000 0.270 143 K C -0.231 176.153 176.600 -0.360 0.000 1.002 143 K CA -0.616 55.217 56.287 -0.756 0.000 0.868 143 K CB 1.275 32.954 32.500 -1.369 0.000 1.093 143 K HN 0.352 nan 8.250 nan 0.000 0.454 144 T N 2.682 117.169 114.554 -0.111 0.000 2.786 144 T HA 0.252 4.604 4.350 0.002 0.000 0.283 144 T C -0.244 174.638 174.700 0.303 0.000 0.992 144 T CA -0.951 61.199 62.100 0.083 0.000 0.954 144 T CB 0.547 69.441 68.868 0.043 0.000 0.934 144 T HN 0.423 nan 8.240 nan 0.000 0.440 145 N N 1.753 120.609 118.700 0.260 0.000 2.508 145 N HA 0.426 5.167 4.740 0.002 0.000 0.264 145 N C 0.554 176.158 175.510 0.158 0.000 1.216 145 N CA -0.021 53.181 53.050 0.253 0.000 0.943 145 N CB 1.372 39.976 38.487 0.194 0.000 1.113 145 N HN 0.776 nan 8.380 nan 0.000 0.447 146 G N -0.766 108.111 108.800 0.128 0.000 3.107 146 G HA2 0.684 4.645 3.960 0.002 0.000 0.232 146 G HA3 0.684 4.645 3.960 0.002 0.000 0.232 146 G C -0.886 174.057 174.900 0.073 0.000 1.339 146 G CA -0.356 44.803 45.100 0.099 0.000 1.033 146 G HN 0.669 nan 8.290 nan 0.000 0.567 147 S N -2.831 112.902 115.700 0.055 0.000 2.636 147 S HA 0.616 5.087 4.470 0.002 0.000 0.266 147 S C -1.757 172.841 174.600 -0.004 0.000 1.147 147 S CA -0.654 57.556 58.200 0.016 0.000 0.815 147 S CB 1.509 64.720 63.200 0.018 0.000 1.119 147 S HN 1.045 nan 8.310 nan 0.000 0.470 148 V N 1.102 120.985 119.914 -0.051 0.000 2.656 148 V HA 0.676 4.798 4.120 0.002 0.000 0.307 148 V C -0.457 175.616 176.094 -0.036 0.000 1.051 148 V CA -0.493 61.775 62.300 -0.053 0.000 0.893 148 V CB 2.040 33.779 31.823 -0.139 0.000 0.999 148 V HN 1.020 nan 8.190 nan 0.000 0.426 149 T N 5.801 120.347 114.554 -0.013 0.000 2.749 149 T HA 0.625 4.977 4.350 0.002 0.000 0.287 149 T C -0.221 174.475 174.700 -0.006 0.000 0.970 149 T CA -0.044 62.052 62.100 -0.007 0.000 0.980 149 T CB 0.439 69.308 68.868 0.003 0.000 0.924 149 T HN 0.416 nan 8.240 nan 0.000 0.456 150 I N 3.280 123.845 120.570 -0.009 0.000 2.330 150 I HA 0.351 4.522 4.170 0.002 0.000 0.289 150 I C -0.209 175.909 176.117 0.001 0.000 1.001 150 I CA -0.711 60.587 61.300 -0.004 0.000 1.193 150 I CB 1.162 39.158 38.000 -0.007 0.000 1.345 150 I HN 0.437 nan 8.210 nan 0.000 0.461 151 D N 9.458 129.860 120.400 0.004 0.000 2.440 151 D HA 0.395 5.036 4.640 0.002 0.000 0.239 151 D C -2.433 173.871 176.300 0.006 0.000 1.084 151 D CA -1.896 52.107 54.000 0.005 0.000 0.843 151 D CB 1.967 42.770 40.800 0.006 0.000 1.097 151 D HN 0.179 nan 8.370 nan 0.000 0.531 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.103 63.100 0.006 0.000 0.800 152 P CB 0.000 31.703 31.700 0.005 0.000 0.726