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 3ld3_1_B DATA FIRST_RESID 5 DATA SEQUENCE DIGSGSNAPE EVNVVIEVSQ DSHPVKYEFD EKNGALWVDR FLPTAMYYPC DATA SEQUENCE NYGFIPNTIA GDGDPVDVLV LARFPVMPGA VICVRPVGVL MMNDEKGEDA DATA SEQUENCE KVLAVPATKV DQYYGNIVNY SDLPSSFLDS ISHFFSFYKK LEKDKFVSVG DATA SEQUENCE CWQDAASAKE LIRSAIIAAK K 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.283 176.300 -0.028 0.000 2.045 5 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 5 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 6 I N 1.478 122.022 120.570 -0.043 0.000 2.286 6 I HA 0.418 4.589 4.170 0.002 0.000 0.245 6 I C 1.831 177.917 176.117 -0.051 0.000 1.104 6 I CA 1.664 62.927 61.300 -0.061 0.000 1.397 6 I CB -0.282 37.657 38.000 -0.102 0.000 1.072 6 I HN 0.888 nan 8.210 nan 0.000 0.417 7 G N 0.456 109.232 108.800 -0.040 0.000 2.814 7 G HA2 -0.254 3.707 3.960 0.002 0.000 0.677 7 G HA3 -0.254 3.707 3.960 0.002 0.000 0.677 7 G C 0.624 175.502 174.900 -0.038 0.000 1.429 7 G CA -0.037 45.047 45.100 -0.027 0.000 0.868 7 G HN 0.352 nan 8.290 nan 0.000 0.553 8 S N -0.368 115.318 115.700 -0.023 0.000 2.489 8 S HA 0.476 4.948 4.470 0.002 0.000 0.228 8 S C 1.548 176.130 174.600 -0.031 0.000 0.995 8 S CA 1.116 59.300 58.200 -0.026 0.000 0.934 8 S CB 0.272 63.467 63.200 -0.009 0.000 0.771 8 S HN 2.745 nan 8.310 nan 0.000 0.522 9 G N 0.915 109.699 108.800 -0.026 0.000 2.801 9 G HA2 0.154 4.116 3.960 0.002 0.000 0.648 9 G HA3 0.154 4.116 3.960 0.002 0.000 0.648 9 G C 0.220 175.111 174.900 -0.015 0.000 1.415 9 G CA -0.191 44.895 45.100 -0.024 0.000 0.887 9 G HN 0.619 nan 8.290 nan 0.000 0.627 10 S N 0.658 116.350 115.700 -0.014 0.000 2.442 10 S HA -0.087 4.384 4.470 0.002 0.000 0.236 10 S C 1.435 176.031 174.600 -0.006 0.000 1.007 10 S CA 1.710 59.904 58.200 -0.009 0.000 0.965 10 S CB 0.055 63.250 63.200 -0.009 0.000 0.773 10 S HN 0.775 nan 8.310 nan 0.000 0.504 11 N N 1.562 120.259 118.700 -0.006 0.000 2.273 11 N HA 0.441 5.182 4.740 0.002 0.000 0.231 11 N C -0.094 175.415 175.510 -0.001 0.000 1.134 11 N CA 0.118 53.167 53.050 -0.002 0.000 0.856 11 N CB 0.408 38.894 38.487 -0.001 0.000 1.068 11 N HN 0.542 nan 8.380 nan 0.000 0.510 12 A N 0.958 123.776 122.820 -0.003 0.000 2.462 12 A HA 0.281 4.602 4.320 0.002 0.000 0.243 12 A C -1.292 176.294 177.584 0.003 0.000 1.076 12 A CA -0.693 51.343 52.037 -0.001 0.000 0.773 12 A CB 0.170 19.168 19.000 -0.004 0.000 1.010 12 A HN 0.289 nan 8.150 nan 0.000 0.493 13 P HA 0.081 nan 4.420 nan 0.000 0.262 13 P C 0.422 177.728 177.300 0.011 0.000 1.304 13 P CA 0.130 63.235 63.100 0.008 0.000 0.859 13 P CB 0.604 32.311 31.700 0.012 0.000 1.310 14 E N 1.107 121.313 120.200 0.010 0.000 2.072 14 E HA -0.063 4.288 4.350 0.002 0.000 0.191 14 E C 0.370 176.977 176.600 0.012 0.000 0.985 14 E CA 1.145 57.553 56.400 0.013 0.000 0.801 14 E CB 0.074 29.781 29.700 0.011 0.000 0.750 14 E HN 0.536 nan 8.360 nan 0.000 0.452 15 E N -0.047 120.157 120.200 0.006 0.000 2.272 15 E HA 0.405 4.757 4.350 0.002 0.000 0.269 15 E C -0.840 175.755 176.600 -0.007 0.000 0.877 15 E CA -0.602 55.799 56.400 0.001 0.000 0.755 15 E CB 2.879 32.579 29.700 0.001 0.000 1.192 15 E HN -0.083 nan 8.360 nan 0.000 0.422 16 V N -0.190 119.715 119.914 -0.014 0.000 3.040 16 V HA 0.588 4.709 4.120 0.002 0.000 0.312 16 V C -0.707 175.360 176.094 -0.045 0.000 1.115 16 V CA -1.163 61.121 62.300 -0.027 0.000 0.998 16 V CB 2.087 33.896 31.823 -0.024 0.000 1.042 16 V HN 0.505 nan 8.190 nan 0.000 0.433 17 N N 1.096 119.757 118.700 -0.064 0.000 2.499 17 N HA 0.656 5.397 4.740 0.002 0.000 0.281 17 N C -0.831 174.591 175.510 -0.147 0.000 1.098 17 N CA -0.196 52.795 53.050 -0.098 0.000 0.979 17 N CB 1.774 40.198 38.487 -0.105 0.000 1.121 17 N HN 0.682 nan 8.380 nan 0.000 0.466 18 V N 1.954 121.765 119.914 -0.172 0.000 2.531 18 V HA 0.286 4.408 4.120 0.002 0.000 0.301 18 V C -0.050 175.857 176.094 -0.312 0.000 1.034 18 V CA -0.906 61.246 62.300 -0.247 0.000 0.865 18 V CB 2.129 33.856 31.823 -0.160 0.000 0.995 18 V HN 0.294 nan 8.190 nan 0.000 0.424 19 V N 5.965 125.546 119.914 -0.555 0.000 2.408 19 V HA 0.320 4.441 4.120 0.002 0.000 0.267 19 V C 0.273 176.209 176.094 -0.264 0.000 1.047 19 V CA -0.430 61.566 62.300 -0.506 0.000 0.937 19 V CB 1.132 32.432 31.823 -0.871 0.000 0.999 19 V HN 0.553 nan 8.190 nan 0.000 0.472 20 I N 4.811 125.339 120.570 -0.070 0.000 2.556 20 I HA 0.186 4.357 4.170 0.002 0.000 0.284 20 I C 1.215 177.452 176.117 0.201 0.000 1.114 20 I CA 0.544 61.870 61.300 0.044 0.000 1.418 20 I CB 0.769 38.792 38.000 0.038 0.000 1.394 20 I HN 0.761 nan 8.210 nan 0.000 0.552 21 E N 3.714 124.044 120.200 0.216 0.000 2.290 21 E HA 0.162 4.513 4.350 0.002 0.000 0.199 21 E C -0.494 176.235 176.600 0.215 0.000 0.912 21 E CA 0.403 56.964 56.400 0.268 0.000 0.924 21 E CB 0.907 30.815 29.700 0.346 0.000 0.901 21 E HN 0.391 nan 8.360 nan 0.000 0.487 22 V N 1.530 121.539 119.914 0.157 0.000 2.588 22 V HA 0.247 4.368 4.120 0.002 0.000 0.304 22 V C -0.305 175.841 176.094 0.086 0.000 1.042 22 V CA -0.847 61.506 62.300 0.089 0.000 0.877 22 V CB 1.932 33.615 31.823 -0.234 0.000 0.996 22 V HN 0.020 nan 8.190 nan 0.000 0.425 23 S N 2.961 118.727 115.700 0.110 0.000 2.564 23 S HA 0.211 4.682 4.470 0.002 0.000 0.278 23 S C 0.035 174.708 174.600 0.120 0.000 1.333 23 S CA -0.216 58.044 58.200 0.101 0.000 1.048 23 S CB 0.729 63.981 63.200 0.086 0.000 0.900 23 S HN 0.804 nan 8.310 nan 0.000 0.505 24 Q N 1.241 121.115 119.800 0.122 0.000 2.304 24 Q HA -0.065 4.276 4.340 0.002 0.000 0.301 24 Q C -0.483 175.588 176.000 0.118 0.000 1.063 24 Q CA 0.516 56.407 55.803 0.146 0.000 0.947 24 Q CB 0.140 28.950 28.738 0.120 0.000 1.201 24 Q HN 0.639 nan 8.270 nan 0.000 0.389 25 D N 1.033 121.534 120.400 0.168 0.000 2.945 25 D HA -0.163 4.479 4.640 0.002 0.000 0.225 25 D C -0.655 175.573 176.300 -0.121 0.000 1.158 25 D CA 1.390 55.362 54.000 -0.046 0.000 0.805 25 D CB -1.588 39.153 40.800 -0.098 0.000 1.098 25 D HN 0.549 nan 8.370 nan 0.000 0.426 26 S N -1.033 114.678 115.700 0.018 0.000 2.745 26 S HA 0.493 4.964 4.470 0.002 0.000 0.292 26 S C 0.290 174.896 174.600 0.011 0.000 1.133 26 S CA -0.862 57.311 58.200 -0.046 0.000 0.998 26 S CB 1.655 64.897 63.200 0.069 0.000 1.087 26 S HN 0.126 nan 8.310 nan 0.000 0.551 27 H N 1.972 121.119 119.070 0.128 0.000 2.852 27 H HA 0.194 4.751 4.556 0.002 0.000 0.362 27 H C -1.877 173.561 175.328 0.183 0.000 1.122 27 H CA -1.168 54.970 56.048 0.150 0.000 1.419 27 H CB -0.163 29.683 29.762 0.140 0.000 1.401 27 H HN 0.500 nan 8.280 nan 0.000 0.609 28 P HA 0.015 nan 4.420 nan 0.000 0.228 28 P C -0.496 176.900 177.300 0.159 0.000 1.748 28 P CA -0.024 63.252 63.100 0.294 0.000 0.909 28 P CB -0.429 31.446 31.700 0.292 0.000 1.882 29 V N 1.848 121.766 119.914 0.006 0.000 2.368 29 V HA 0.186 4.307 4.120 0.002 0.000 0.266 29 V C 0.883 176.705 176.094 -0.454 0.000 1.045 29 V CA -0.269 61.768 62.300 -0.438 0.000 0.899 29 V CB 1.278 32.730 31.823 -0.619 0.000 1.006 29 V HN 0.097 nan 8.190 nan 0.000 0.470 30 K N 5.495 125.663 120.400 -0.387 0.000 2.257 30 K HA 0.319 4.640 4.320 0.002 0.000 0.270 30 K C -0.964 175.484 176.600 -0.253 0.000 1.098 30 K CA -0.315 55.869 56.287 -0.172 0.000 0.943 30 K CB 0.353 32.880 32.500 0.046 0.000 1.316 30 K HN 0.562 nan 8.250 nan 0.000 0.447 31 Y N 1.146 121.422 120.300 -0.040 0.000 2.300 31 Y HA 0.275 4.826 4.550 0.002 0.000 0.328 31 Y C 0.683 176.591 175.900 0.013 0.000 1.270 31 Y CA -0.228 57.845 58.100 -0.046 0.000 1.352 31 Y CB 0.962 39.357 38.460 -0.108 0.000 1.286 31 Y HN 0.458 nan 8.280 nan 0.000 0.536 32 E N 0.933 121.240 120.200 0.177 0.000 2.321 32 E HA 0.350 4.701 4.350 0.002 0.000 0.278 32 E C -1.787 174.868 176.600 0.092 0.000 0.902 32 E CA -0.691 55.802 56.400 0.155 0.000 0.758 32 E CB 1.225 31.001 29.700 0.127 0.000 1.213 32 E HN 0.426 nan 8.360 nan 0.000 0.426 33 F N 1.977 122.051 119.950 0.207 0.000 2.418 33 F HA 0.168 4.696 4.527 0.002 0.000 0.341 33 F C 0.768 176.629 175.800 0.102 0.000 1.120 33 F CA 0.163 58.285 58.000 0.202 0.000 1.232 33 F CB 0.738 39.899 39.000 0.268 0.000 1.175 33 F HN 0.305 nan 8.300 nan 0.000 0.569 34 D N 2.247 122.879 120.400 0.387 0.000 2.256 34 D HA 0.265 4.906 4.640 0.002 0.000 0.240 34 D C 0.690 177.108 176.300 0.197 0.000 1.062 34 D CA 0.075 54.197 54.000 0.204 0.000 0.832 34 D CB 1.749 42.682 40.800 0.221 0.000 1.135 34 D HN 0.725 nan 8.370 nan 0.000 0.484 35 E N 3.250 123.498 120.200 0.080 0.000 2.152 35 E HA -0.118 4.233 4.350 0.002 0.000 0.192 35 E C 1.933 178.576 176.600 0.072 0.000 0.983 35 E CA 1.921 58.358 56.400 0.062 0.000 0.818 35 E CB -0.837 28.864 29.700 0.001 0.000 0.758 35 E HN 0.681 nan 8.360 nan 0.000 0.467 36 K N 1.709 122.148 120.400 0.066 0.000 1.969 36 K HA -0.231 4.090 4.320 0.002 0.000 0.216 36 K C 2.028 178.688 176.600 0.100 0.000 1.048 36 K CA 2.108 58.436 56.287 0.068 0.000 0.948 36 K CB -1.225 31.309 32.500 0.056 0.000 0.726 36 K HN 0.723 nan 8.250 nan 0.000 0.442 37 N N -1.857 116.933 118.700 0.150 0.000 2.416 37 N HA 0.204 4.945 4.740 0.002 0.000 0.177 37 N C 1.377 176.990 175.510 0.173 0.000 1.036 37 N CA 0.901 54.050 53.050 0.164 0.000 0.901 37 N CB 0.265 38.878 38.487 0.210 0.000 0.976 37 N HN 0.782 nan 8.380 nan 0.000 0.444 38 G N -0.806 108.124 108.800 0.217 0.000 2.153 38 G HA2 -0.239 3.722 3.960 0.002 0.000 0.252 38 G HA3 -0.239 3.722 3.960 0.002 0.000 0.252 38 G C 0.153 175.286 174.900 0.388 0.000 0.994 38 G CA 0.259 45.520 45.100 0.268 0.000 0.698 38 G HN 0.810 nan 8.290 nan 0.000 0.521 39 A N -0.623 122.402 122.820 0.342 0.000 2.316 39 A HA 0.772 5.093 4.320 0.002 0.000 0.284 39 A C 0.167 177.830 177.584 0.133 0.000 1.115 39 A CA -0.321 51.832 52.037 0.193 0.000 0.812 39 A CB 1.053 20.093 19.000 0.067 0.000 1.064 39 A HN 1.308 nan 8.150 nan 0.000 0.489 40 L N 1.875 122.978 121.223 -0.199 0.000 2.276 40 L HA 0.592 4.933 4.340 0.002 0.000 0.286 40 L C -1.169 175.563 176.870 -0.230 0.000 1.061 40 L CA 0.056 54.608 54.840 -0.479 0.000 0.807 40 L CB 0.251 41.897 42.059 -0.689 0.000 1.177 40 L HN 0.694 nan 8.230 nan 0.000 0.429 41 W N 3.875 125.108 121.300 -0.112 0.000 2.627 41 W HA 0.562 5.223 4.660 0.001 0.000 0.339 41 W C -0.578 175.966 176.519 0.043 0.000 1.058 41 W CA -0.718 56.623 57.345 -0.007 0.000 1.223 41 W CB 1.664 31.118 29.460 -0.011 0.000 1.389 41 W HN 0.115 nan 8.180 nan 0.000 0.541 42 V N 2.988 123.042 119.914 0.233 0.000 2.387 42 V HA -0.079 4.043 4.120 0.002 0.000 0.260 42 V C 0.632 176.761 176.094 0.058 0.000 1.054 42 V CA 0.247 62.539 62.300 -0.013 0.000 0.967 42 V CB 0.528 32.263 31.823 -0.147 0.000 1.036 42 V HN 0.677 nan 8.190 nan 0.000 0.481 43 D N 4.511 124.912 120.400 0.003 0.000 2.091 43 D HA -0.021 4.620 4.640 0.002 0.000 0.199 43 D C 0.970 177.269 176.300 -0.001 0.000 0.980 43 D CA 1.218 55.232 54.000 0.024 0.000 0.831 43 D CB 0.402 41.221 40.800 0.031 0.000 0.987 43 D HN 0.734 nan 8.370 nan 0.000 0.460 44 R N -2.265 118.192 120.500 -0.071 0.000 2.728 44 R HA 0.298 4.639 4.340 0.002 0.000 0.274 44 R C -1.476 174.739 176.300 -0.142 0.000 1.030 44 R CA -0.842 55.250 56.100 -0.014 0.000 0.876 44 R CB 0.014 30.341 30.300 0.046 0.000 1.259 44 R HN -0.096 nan 8.270 nan 0.000 0.468 45 F N 1.763 121.710 119.950 -0.005 0.000 2.411 45 F HA 0.380 4.908 4.527 0.002 0.000 0.350 45 F C 0.667 176.484 175.800 0.029 0.000 1.114 45 F CA -0.961 57.044 58.000 0.009 0.000 1.135 45 F CB 1.268 40.270 39.000 0.004 0.000 1.120 45 F HN 0.118 nan 8.300 nan 0.000 0.495 46 L N 5.839 127.183 121.223 0.201 0.000 2.559 46 L HA -0.010 4.331 4.340 0.002 0.000 0.274 46 L C -1.351 175.589 176.870 0.117 0.000 1.205 46 L CA -1.192 53.731 54.840 0.139 0.000 0.907 46 L CB 0.161 42.319 42.059 0.165 0.000 1.153 46 L HN 0.475 nan 8.230 nan 0.000 0.490 47 P HA -0.056 nan 4.420 nan 0.000 0.221 47 P C 0.538 177.856 177.300 0.030 0.000 1.150 47 P CA 0.669 63.789 63.100 0.034 0.000 0.800 47 P CB -0.026 31.672 31.700 -0.003 0.000 0.787 48 T N -2.770 111.798 114.554 0.024 0.000 2.899 48 T HA 0.577 4.928 4.350 0.002 0.000 0.284 48 T C 0.525 175.270 174.700 0.074 0.000 1.004 48 T CA -0.806 61.312 62.100 0.029 0.000 1.043 48 T CB 1.212 70.079 68.868 -0.002 0.000 1.013 48 T HN 0.004 nan 8.240 nan 0.000 0.518 49 A N 3.060 125.927 122.820 0.078 0.000 3.118 49 A HA 0.531 4.852 4.320 0.002 0.000 0.256 49 A C 0.263 177.939 177.584 0.152 0.000 1.667 49 A CA -0.637 51.471 52.037 0.117 0.000 1.338 49 A CB -1.080 17.977 19.000 0.095 0.000 1.127 49 A HN 0.830 nan 8.150 nan 0.000 0.634 50 M N 0.330 120.033 119.600 0.171 0.000 2.690 50 M HA 0.638 5.119 4.480 0.002 0.000 0.302 50 M C -0.844 175.637 176.300 0.302 0.000 1.234 50 M CA -0.887 54.526 55.300 0.189 0.000 0.853 50 M CB 2.218 34.882 32.600 0.106 0.000 1.748 50 M HN 0.532 nan 8.290 nan 0.000 0.469 51 Y N -1.688 118.741 120.300 0.214 0.000 2.553 51 Y HA 0.600 5.151 4.550 0.002 0.000 0.347 51 Y C -1.708 174.056 175.900 -0.226 0.000 1.019 51 Y CA -1.575 56.593 58.100 0.113 0.000 1.032 51 Y CB 0.522 39.039 38.460 0.096 0.000 1.284 51 Y HN 0.490 nan 8.280 nan 0.000 0.466 52 Y N 4.232 124.412 120.300 -0.201 0.000 2.650 52 Y HA 0.155 4.706 4.550 0.002 0.000 0.331 52 Y C -1.445 174.280 175.900 -0.291 0.000 1.165 52 Y CA -1.194 56.534 58.100 -0.620 0.000 1.473 52 Y CB 0.742 39.028 38.460 -0.290 0.000 1.224 52 Y HN 0.521 nan 8.280 nan 0.000 0.533 53 P HA 0.040 nan 4.420 nan 0.000 0.245 53 P C -0.366 177.069 177.300 0.225 0.000 1.206 53 P CA 0.569 63.663 63.100 -0.010 0.000 0.781 53 P CB 0.294 31.853 31.700 -0.234 0.000 0.994 54 C N -0.476 118.921 119.300 0.161 0.000 3.080 54 C HA 0.387 4.848 4.460 0.002 0.000 0.307 54 C C 0.354 175.466 174.990 0.202 0.000 1.311 54 C CA -0.944 58.203 59.018 0.215 0.000 1.533 54 C CB 1.325 29.208 27.740 0.238 0.000 1.970 54 C HN 0.124 nan 8.230 nan 0.000 0.467 55 N N 0.630 119.427 118.700 0.161 0.000 2.416 55 N HA 0.154 4.895 4.740 0.002 0.000 0.246 55 N C -1.147 174.493 175.510 0.216 0.000 1.260 55 N CA 0.503 53.642 53.050 0.149 0.000 0.897 55 N CB 0.348 38.889 38.487 0.092 0.000 1.110 55 N HN 0.755 nan 8.380 nan 0.000 0.439 56 Y N -0.699 119.612 120.300 0.017 0.000 2.433 56 Y HA 0.551 5.102 4.550 0.002 0.000 0.337 56 Y C -0.045 175.886 175.900 0.052 0.000 1.026 56 Y CA -0.403 57.716 58.100 0.031 0.000 1.037 56 Y CB 1.243 39.649 38.460 -0.090 0.000 1.245 56 Y HN 0.638 nan 8.280 nan 0.000 0.443 57 G N 3.526 112.071 108.800 -0.425 0.000 2.578 57 G HA2 0.485 4.446 3.960 0.002 0.000 0.302 57 G HA3 0.485 4.446 3.960 0.002 0.000 0.302 57 G C -1.959 172.833 174.900 -0.181 0.000 1.243 57 G CA -0.390 44.590 45.100 -0.201 0.000 0.843 57 G HN 0.845 nan 8.290 nan 0.000 0.486 58 F N -1.192 118.662 119.950 -0.160 0.000 2.629 58 F HA 0.825 5.352 4.527 0.001 0.000 0.316 58 F C -0.802 174.946 175.800 -0.087 0.000 1.081 58 F CA -1.640 56.284 58.000 -0.126 0.000 0.954 58 F CB 1.412 40.366 39.000 -0.076 0.000 1.337 58 F HN 0.386 nan 8.300 nan 0.000 0.474 59 I N 3.165 123.749 120.570 0.023 0.000 2.312 59 I HA 0.327 4.498 4.170 0.002 0.000 0.291 59 I C -2.321 173.850 176.117 0.090 0.000 1.031 59 I CA -2.003 59.267 61.300 -0.051 0.000 1.293 59 I CB 0.912 38.908 38.000 -0.007 0.000 1.403 59 I HN 0.318 nan 8.210 nan 0.000 0.484 60 P HA 0.044 nan 4.420 nan 0.000 0.268 60 P C -0.367 176.984 177.300 0.085 0.000 1.208 60 P CA 0.092 63.261 63.100 0.115 0.000 0.777 60 P CB 0.270 31.955 31.700 -0.026 0.000 0.875 61 N N -1.520 117.238 118.700 0.098 0.000 2.758 61 N HA -0.126 4.615 4.740 0.002 0.000 0.248 61 N C -0.566 174.970 175.510 0.042 0.000 1.076 61 N CA 1.487 54.568 53.050 0.051 0.000 0.696 61 N CB -2.017 36.486 38.487 0.026 0.000 0.979 61 N HN 0.633 nan 8.380 nan 0.000 0.550 62 T N -2.579 112.010 114.554 0.058 0.000 2.893 62 T HA 0.807 5.158 4.350 0.002 0.000 0.291 62 T C 0.027 174.745 174.700 0.030 0.000 1.028 62 T CA -0.844 61.280 62.100 0.040 0.000 0.995 62 T CB 2.291 71.187 68.868 0.046 0.000 1.051 62 T HN 0.136 nan 8.240 nan 0.000 0.470 63 I N 2.062 122.641 120.570 0.015 0.000 2.493 63 I HA 0.552 4.723 4.170 0.002 0.000 0.279 63 I C 0.694 176.812 176.117 0.002 0.000 1.045 63 I CA -1.065 60.238 61.300 0.005 0.000 1.106 63 I CB 1.213 39.213 38.000 -0.000 0.000 1.216 63 I HN 0.989 nan 8.210 nan 0.000 0.459 64 A N 4.026 126.847 122.820 0.000 0.000 2.292 64 A HA 0.529 4.851 4.320 0.002 0.000 0.265 64 A C 1.587 179.165 177.584 -0.009 0.000 1.133 64 A CA 0.436 52.470 52.037 -0.005 0.000 0.807 64 A CB -0.102 18.893 19.000 -0.007 0.000 1.102 64 A HN 0.853 nan 8.150 nan 0.000 0.502 65 G N -0.246 108.547 108.800 -0.012 0.000 2.442 65 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 65 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 65 G C 0.761 175.653 174.900 -0.013 0.000 1.141 65 G CA 1.474 46.566 45.100 -0.013 0.000 0.763 65 G HN 0.890 nan 8.290 nan 0.000 0.554 66 D N -0.788 119.603 120.400 -0.016 0.000 2.349 66 D HA 0.242 4.883 4.640 0.002 0.000 0.224 66 D C 1.707 177.997 176.300 -0.016 0.000 1.029 66 D CA 0.882 54.873 54.000 -0.016 0.000 0.879 66 D CB -0.370 40.419 40.800 -0.019 0.000 0.906 66 D HN 0.541 nan 8.370 nan 0.000 0.528 67 G N -0.419 108.372 108.800 -0.015 0.000 2.232 67 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 67 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 67 G C -0.131 174.755 174.900 -0.024 0.000 0.996 67 G CA 0.105 45.194 45.100 -0.018 0.000 0.626 67 G HN 0.425 nan 8.290 nan 0.000 0.509 68 D N 1.648 122.033 120.400 -0.026 0.000 2.332 68 D HA 0.565 5.206 4.640 0.002 0.000 0.252 68 D C -2.164 174.121 176.300 -0.026 0.000 1.050 68 D CA -1.433 52.543 54.000 -0.040 0.000 0.970 68 D CB 1.049 41.825 40.800 -0.039 0.000 1.141 68 D HN 0.086 nan 8.370 nan 0.000 0.485 69 P HA 0.007 nan 4.420 nan 0.000 0.270 69 P C -0.328 176.999 177.300 0.045 0.000 1.223 69 P CA -0.350 62.766 63.100 0.026 0.000 0.785 69 P CB 0.461 32.202 31.700 0.068 0.000 0.923 70 V N 2.790 122.742 119.914 0.063 0.000 2.529 70 V HA 0.002 4.123 4.120 0.002 0.000 0.292 70 V C 0.480 176.603 176.094 0.047 0.000 1.028 70 V CA 0.545 62.868 62.300 0.039 0.000 1.074 70 V CB -0.362 31.476 31.823 0.025 0.000 0.958 70 V HN 0.480 nan 8.190 nan 0.000 0.481 71 D N 3.818 124.224 120.400 0.009 0.000 2.256 71 D HA 0.501 5.142 4.640 0.002 0.000 0.250 71 D C -0.418 175.838 176.300 -0.073 0.000 1.093 71 D CA -0.001 53.963 54.000 -0.061 0.000 0.882 71 D CB 2.030 42.823 40.800 -0.011 0.000 1.185 71 D HN 0.286 nan 8.370 nan 0.000 0.437 72 V N 2.678 122.497 119.914 -0.159 0.000 2.577 72 V HA 0.288 4.409 4.120 0.002 0.000 0.303 72 V C -0.042 176.045 176.094 -0.011 0.000 1.042 72 V CA -0.846 61.421 62.300 -0.055 0.000 0.872 72 V CB 1.865 33.658 31.823 -0.050 0.000 0.998 72 V HN 0.334 nan 8.190 nan 0.000 0.423 73 L N 4.793 126.110 121.223 0.157 0.000 2.278 73 L HA 0.492 4.833 4.340 0.002 0.000 0.287 73 L C -0.377 176.581 176.870 0.147 0.000 1.072 73 L CA -0.348 54.642 54.840 0.251 0.000 0.819 73 L CB 1.368 43.624 42.059 0.329 0.000 1.176 73 L HN 0.423 nan 8.230 nan 0.000 0.435 74 V N 5.107 125.086 119.914 0.109 0.000 2.311 74 V HA 0.216 4.337 4.120 0.002 0.000 0.275 74 V C 0.053 176.162 176.094 0.024 0.000 1.022 74 V CA -0.598 61.723 62.300 0.036 0.000 0.830 74 V CB 1.408 33.234 31.823 0.004 0.000 1.012 74 V HN 0.426 nan 8.190 nan 0.000 0.452 75 L N 5.352 126.559 121.223 -0.027 0.000 2.410 75 L HA 0.719 5.060 4.340 0.002 0.000 0.273 75 L C 0.297 177.001 176.870 -0.277 0.000 1.152 75 L CA 0.758 55.547 54.840 -0.086 0.000 0.855 75 L CB 0.607 42.607 42.059 -0.098 0.000 1.129 75 L HN 0.797 nan 8.230 nan 0.000 0.463 76 A N 5.133 127.875 122.820 -0.129 0.000 2.602 76 A HA 0.567 4.888 4.320 0.002 0.000 0.290 76 A C 0.572 178.172 177.584 0.027 0.000 1.114 76 A CA -0.679 51.330 52.037 -0.048 0.000 0.683 76 A CB 1.093 20.099 19.000 0.010 0.000 1.281 76 A HN 0.717 nan 8.150 nan 0.000 0.416 77 R N -0.845 119.660 120.500 0.009 0.000 2.189 77 R HA 0.111 4.452 4.340 0.002 0.000 0.218 77 R C -0.795 175.060 176.300 -0.742 0.000 1.074 77 R CA 1.270 57.121 56.100 -0.414 0.000 0.991 77 R CB -0.122 29.841 30.300 -0.562 0.000 0.883 77 R HN 0.557 nan 8.270 nan 0.000 0.457 78 F N -0.678 119.265 119.950 -0.012 0.000 2.626 78 F HA 0.376 4.904 4.527 0.002 0.000 0.311 78 F C -2.237 173.564 175.800 0.001 0.000 1.088 78 F CA -3.244 54.747 58.000 -0.016 0.000 0.949 78 F CB 1.112 40.099 39.000 -0.023 0.000 1.322 78 F HN -0.305 nan 8.300 nan 0.000 0.461 79 P HA 0.249 nan 4.420 nan 0.000 0.271 79 P C -1.064 176.300 177.300 0.106 0.000 1.218 79 P CA -0.192 62.979 63.100 0.119 0.000 0.780 79 P CB 0.727 32.481 31.700 0.089 0.000 0.901 80 V N 3.797 123.758 119.914 0.078 0.000 2.459 80 V HA 0.337 4.458 4.120 0.002 0.000 0.295 80 V C 0.619 176.739 176.094 0.042 0.000 1.029 80 V CA -0.796 61.537 62.300 0.055 0.000 0.874 80 V CB 1.241 33.092 31.823 0.045 0.000 0.985 80 V HN 0.576 nan 8.190 nan 0.000 0.438 81 M N 4.796 124.411 119.600 0.024 0.000 2.248 81 M HA 0.458 4.939 4.480 0.002 0.000 0.337 81 M C -2.535 173.769 176.300 0.006 0.000 1.121 81 M CA -1.160 54.144 55.300 0.006 0.000 1.155 81 M CB -0.003 32.591 32.600 -0.011 0.000 1.514 81 M HN 0.255 nan 8.290 nan 0.000 0.452 82 P HA 0.142 nan 4.420 nan 0.000 0.265 82 P C 0.761 178.092 177.300 0.051 0.000 1.193 82 P CA 1.224 64.311 63.100 -0.021 0.000 0.765 82 P CB 0.741 32.287 31.700 -0.257 0.000 0.823 83 G N 1.455 110.411 108.800 0.260 0.000 2.234 83 G HA2 -0.173 3.788 3.960 0.002 0.000 0.235 83 G HA3 -0.173 3.788 3.960 0.002 0.000 0.235 83 G C 0.427 175.380 174.900 0.087 0.000 0.997 83 G CA 0.009 45.316 45.100 0.345 0.000 0.623 83 G HN 0.847 nan 8.290 nan 0.000 0.514 84 A N 0.077 122.921 122.820 0.040 0.000 2.371 84 A HA 0.704 5.025 4.320 0.002 0.000 0.257 84 A C 0.431 177.981 177.584 -0.057 0.000 1.089 84 A CA 0.468 52.497 52.037 -0.013 0.000 0.794 84 A CB 0.997 19.994 19.000 -0.005 0.000 1.029 84 A HN 1.213 nan 8.150 nan 0.000 0.488 85 V N 2.664 122.531 119.914 -0.078 0.000 2.483 85 V HA 0.563 4.684 4.120 0.002 0.000 0.295 85 V C 0.015 176.065 176.094 -0.074 0.000 1.035 85 V CA -0.345 61.889 62.300 -0.111 0.000 0.896 85 V CB 1.222 32.969 31.823 -0.127 0.000 0.986 85 V HN 0.789 nan 8.190 nan 0.000 0.447 86 I N 3.554 124.077 120.570 -0.079 0.000 2.619 86 I HA 0.506 4.677 4.170 0.002 0.000 0.292 86 I C -0.670 175.415 176.117 -0.053 0.000 1.100 86 I CA -0.410 60.860 61.300 -0.049 0.000 1.043 86 I CB 1.681 39.663 38.000 -0.030 0.000 1.239 86 I HN 0.796 nan 8.210 nan 0.000 0.420 87 C N 8.695 127.975 119.300 -0.033 0.000 2.394 87 C HA 0.718 5.180 4.460 0.002 0.000 0.362 87 C C 0.038 175.019 174.990 -0.015 0.000 1.268 87 C CA -0.149 58.853 59.018 -0.027 0.000 1.828 87 C CB -0.609 27.121 27.740 -0.017 0.000 2.442 87 C HN 0.544 nan 8.230 nan 0.000 0.549 88 V N 5.138 125.040 119.914 -0.019 0.000 3.102 88 V HA 0.703 4.824 4.120 0.002 0.000 0.312 88 V C -0.716 175.376 176.094 -0.002 0.000 1.135 88 V CA -0.965 61.327 62.300 -0.013 0.000 1.022 88 V CB 1.783 33.592 31.823 -0.024 0.000 1.056 88 V HN 0.809 nan 8.190 nan 0.000 0.436 89 R N 2.258 122.762 120.500 0.006 0.000 2.310 89 R HA 0.526 4.867 4.340 0.002 0.000 0.324 89 R C -2.782 173.533 176.300 0.025 0.000 0.955 89 R CA -1.900 54.211 56.100 0.018 0.000 0.830 89 R CB 2.121 32.437 30.300 0.027 0.000 1.154 89 R HN 0.580 nan 8.270 nan 0.000 0.458 90 P HA -0.036 nan 4.420 nan 0.000 0.271 90 P C 0.517 177.859 177.300 0.070 0.000 1.216 90 P CA 0.013 63.144 63.100 0.052 0.000 0.771 90 P CB 0.902 32.631 31.700 0.048 0.000 0.864 91 V N 0.438 120.412 119.914 0.100 0.000 3.502 91 V HA 0.666 4.787 4.120 0.002 0.000 0.288 91 V C 0.473 176.694 176.094 0.212 0.000 1.461 91 V CA 0.735 63.108 62.300 0.122 0.000 1.029 91 V CB 0.017 31.897 31.823 0.095 0.000 0.843 91 V HN 0.672 nan 8.190 nan 0.000 0.438 92 G N -0.886 108.053 108.800 0.231 0.000 2.320 92 G HA2 0.512 4.473 3.960 0.002 0.000 0.296 92 G HA3 0.512 4.473 3.960 0.002 0.000 0.296 92 G C -1.937 173.109 174.900 0.243 0.000 1.306 92 G CA 0.135 45.415 45.100 0.299 0.000 0.836 92 G HN 1.032 nan 8.290 nan 0.000 0.517 93 V N -0.408 119.631 119.914 0.208 0.000 2.817 93 V HA 0.707 4.828 4.120 0.002 0.000 0.303 93 V C -1.704 174.279 176.094 -0.184 0.000 1.151 93 V CA -0.783 61.543 62.300 0.043 0.000 0.929 93 V CB 1.723 33.542 31.823 -0.006 0.000 1.030 93 V HN 1.214 nan 8.190 nan 0.000 0.427 94 L N 7.813 128.743 121.223 -0.490 0.000 2.265 94 L HA 0.662 5.004 4.340 0.002 0.000 0.289 94 L C -0.180 176.369 176.870 -0.535 0.000 1.033 94 L CA -0.162 54.145 54.840 -0.888 0.000 0.814 94 L CB 1.395 42.624 42.059 -1.384 0.000 1.203 94 L HN 0.680 nan 8.230 nan 0.000 0.423 95 M N 7.193 126.541 119.600 -0.421 0.000 2.211 95 M HA 0.440 4.921 4.480 0.002 0.000 0.356 95 M C -0.200 175.926 176.300 -0.291 0.000 1.216 95 M CA 0.151 55.282 55.300 -0.281 0.000 1.134 95 M CB 0.782 33.267 32.600 -0.191 0.000 1.564 95 M HN 0.757 nan 8.290 nan 0.000 0.463 96 M N 1.897 121.349 119.600 -0.247 0.000 2.471 96 M HA 0.571 5.052 4.480 0.002 0.000 0.284 96 M C -1.824 174.366 176.300 -0.184 0.000 1.203 96 M CA -0.823 54.340 55.300 -0.228 0.000 0.915 96 M CB 2.366 34.791 32.600 -0.291 0.000 1.734 96 M HN 0.368 nan 8.290 nan 0.000 0.485 97 N N 2.269 120.870 118.700 -0.164 0.000 2.399 97 N HA 0.715 5.456 4.740 0.002 0.000 0.295 97 N C -1.628 173.612 175.510 -0.449 0.000 1.048 97 N CA -0.020 52.935 53.050 -0.158 0.000 0.886 97 N CB 1.783 40.285 38.487 0.025 0.000 1.185 97 N HN 0.864 nan 8.380 nan 0.000 0.487 98 D N -1.757 118.358 120.400 -0.475 0.000 2.895 98 D HA 0.093 4.734 4.640 0.002 0.000 0.320 98 D C 0.530 176.612 176.300 -0.363 0.000 1.249 98 D CA -0.480 53.061 54.000 -0.765 0.000 0.997 98 D CB 0.352 40.898 40.800 -0.422 0.000 1.430 98 D HN 0.276 nan 8.370 nan 0.000 0.558 99 E N -0.705 119.362 120.200 -0.222 0.000 2.516 99 E HA -0.052 4.299 4.350 0.002 0.000 0.199 99 E C 1.194 177.786 176.600 -0.014 0.000 1.069 99 E CA 1.062 57.455 56.400 -0.013 0.000 0.876 99 E CB -0.754 28.953 29.700 0.012 0.000 0.843 99 E HN 0.537 nan 8.360 nan 0.000 0.530 100 K N 1.273 121.647 120.400 -0.043 0.000 2.393 100 K HA 0.335 4.656 4.320 0.002 0.000 0.193 100 K C 1.147 177.736 176.600 -0.018 0.000 1.026 100 K CA 0.827 57.101 56.287 -0.023 0.000 1.064 100 K CB -0.261 32.227 32.500 -0.020 0.000 0.833 100 K HN 0.538 nan 8.250 nan 0.000 0.521 101 G N -1.326 107.464 108.800 -0.016 0.000 2.464 101 G HA2 0.230 4.191 3.960 0.002 0.000 0.216 101 G HA3 0.230 4.191 3.960 0.002 0.000 0.216 101 G C 0.120 175.007 174.900 -0.023 0.000 1.186 101 G CA 0.472 45.574 45.100 0.003 0.000 1.010 101 G HN 1.231 nan 8.290 nan 0.000 0.585 102 E N 0.533 120.722 120.200 -0.018 0.000 1.944 102 E HA 0.508 4.859 4.350 0.002 0.000 0.272 102 E C 0.080 176.647 176.600 -0.054 0.000 1.195 102 E CA 0.632 57.013 56.400 -0.033 0.000 0.926 102 E CB 0.455 30.142 29.700 -0.022 0.000 1.051 102 E HN 0.702 nan 8.360 nan 0.000 0.404 103 D N 0.348 120.698 120.400 -0.084 0.000 2.494 103 D HA 0.837 5.478 4.640 0.002 0.000 0.259 103 D C -0.667 175.555 176.300 -0.130 0.000 1.109 103 D CA 0.016 53.957 54.000 -0.098 0.000 1.040 103 D CB 1.823 42.553 40.800 -0.116 0.000 1.175 103 D HN 0.738 nan 8.370 nan 0.000 0.584 104 A N 0.941 123.677 122.820 -0.141 0.000 2.582 104 A HA 0.547 4.868 4.320 0.002 0.000 0.297 104 A C -1.609 175.870 177.584 -0.176 0.000 1.059 104 A CA -0.815 51.117 52.037 -0.175 0.000 0.705 104 A CB 1.487 20.415 19.000 -0.119 0.000 1.279 104 A HN 0.284 nan 8.150 nan 0.000 0.404 105 K N 1.852 122.103 120.400 -0.248 0.000 2.425 105 K HA 0.471 4.792 4.320 0.002 0.000 0.259 105 K C -0.532 176.016 176.600 -0.086 0.000 0.978 105 K CA -0.526 55.656 56.287 -0.176 0.000 0.883 105 K CB 1.590 33.886 32.500 -0.340 0.000 1.110 105 K HN 0.487 nan 8.250 nan 0.000 0.436 106 V N 3.658 123.567 119.914 -0.009 0.000 2.637 106 V HA 0.070 4.192 4.120 0.002 0.000 0.296 106 V C 0.282 176.446 176.094 0.118 0.000 1.046 106 V CA -0.537 61.791 62.300 0.048 0.000 1.066 106 V CB 0.749 32.592 31.823 0.033 0.000 0.968 106 V HN 0.499 nan 8.190 nan 0.000 0.483 107 L N 5.403 126.744 121.223 0.196 0.000 2.295 107 L HA 0.843 5.185 4.340 0.002 0.000 0.285 107 L C 0.045 177.002 176.870 0.145 0.000 1.035 107 L CA 0.216 55.195 54.840 0.231 0.000 0.806 107 L CB 1.049 43.327 42.059 0.366 0.000 1.214 107 L HN 0.804 nan 8.230 nan 0.000 0.426 108 A N 4.207 127.083 122.820 0.093 0.000 2.527 108 A HA 0.863 5.184 4.320 0.002 0.000 0.293 108 A C -1.197 176.367 177.584 -0.032 0.000 1.117 108 A CA -0.125 51.934 52.037 0.036 0.000 0.723 108 A CB 1.759 20.770 19.000 0.019 0.000 1.313 108 A HN 1.075 nan 8.150 nan 0.000 0.411 109 V N -2.463 117.408 119.914 -0.073 0.000 3.046 109 V HA 0.819 4.940 4.120 0.002 0.000 0.316 109 V C -3.054 172.977 176.094 -0.104 0.000 1.104 109 V CA -2.869 59.304 62.300 -0.211 0.000 1.006 109 V CB 1.397 33.075 31.823 -0.242 0.000 1.058 109 V HN 0.632 nan 8.190 nan 0.000 0.440 110 P HA 0.272 nan 4.420 nan 0.000 0.269 110 P C -0.037 177.294 177.300 0.052 0.000 1.209 110 P CA 0.453 63.558 63.100 0.010 0.000 0.776 110 P CB 0.298 32.040 31.700 0.071 0.000 0.876 111 A N 2.766 125.609 122.820 0.038 0.000 2.547 111 A HA 0.038 4.359 4.320 0.002 0.000 0.233 111 A C 1.608 179.231 177.584 0.065 0.000 1.067 111 A CA 0.596 52.659 52.037 0.043 0.000 0.763 111 A CB -0.799 18.216 19.000 0.025 0.000 1.007 111 A HN 0.604 nan 8.150 nan 0.000 0.506 112 T N 1.097 115.687 114.554 0.060 0.000 2.803 112 T HA -0.173 4.178 4.350 0.002 0.000 0.269 112 T C 1.752 176.485 174.700 0.055 0.000 1.052 112 T CA 1.935 64.073 62.100 0.064 0.000 1.136 112 T CB -0.278 68.617 68.868 0.045 0.000 0.864 112 T HN 0.878 nan 8.240 nan 0.000 0.467 113 K N 0.978 121.402 120.400 0.041 0.000 2.283 113 K HA 0.022 4.343 4.320 0.002 0.000 0.202 113 K C 1.852 178.476 176.600 0.040 0.000 1.048 113 K CA 0.862 57.169 56.287 0.034 0.000 0.948 113 K CB -0.235 32.279 32.500 0.022 0.000 0.742 113 K HN 0.218 nan 8.250 nan 0.000 0.458 114 V N 0.478 120.423 119.914 0.051 0.000 2.575 114 V HA 0.004 4.125 4.120 0.002 0.000 0.242 114 V C 0.119 176.265 176.094 0.087 0.000 1.045 114 V CA 0.896 63.231 62.300 0.058 0.000 1.065 114 V CB 0.026 31.880 31.823 0.051 0.000 0.717 114 V HN 0.409 nan 8.190 nan 0.000 0.467 115 D N -1.739 118.732 120.400 0.118 0.000 2.966 115 D HA 0.232 4.873 4.640 0.002 0.000 0.222 115 D C 0.167 176.563 176.300 0.160 0.000 1.292 115 D CA -0.372 53.720 54.000 0.154 0.000 0.907 115 D CB 2.245 43.179 40.800 0.224 0.000 1.621 115 D HN -0.036 nan 8.370 nan 0.000 0.557 116 Q N 2.124 121.994 119.800 0.116 0.000 2.378 116 Q HA -0.055 4.286 4.340 0.002 0.000 0.205 116 Q C 1.092 177.125 176.000 0.055 0.000 0.954 116 Q CA 0.552 56.402 55.803 0.077 0.000 0.901 116 Q CB 0.036 28.799 28.738 0.041 0.000 0.981 116 Q HN 0.595 nan 8.270 nan 0.000 0.483 117 Y N -0.520 119.728 120.300 -0.087 0.000 2.139 117 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 117 Y C 0.666 176.337 175.900 -0.383 0.000 1.179 117 Y CA 1.916 59.837 58.100 -0.297 0.000 1.161 117 Y CB 0.017 38.164 38.460 -0.521 0.000 0.970 117 Y HN 0.210 nan 8.280 nan 0.000 0.511 118 Y N -0.942 119.414 120.300 0.092 0.000 2.532 118 Y HA 0.274 4.825 4.550 0.002 0.000 0.283 118 Y C 2.073 177.963 175.900 -0.017 0.000 1.181 118 Y CA 0.075 58.188 58.100 0.021 0.000 1.256 118 Y CB -0.312 38.200 38.460 0.086 0.000 1.112 118 Y HN 0.096 nan 8.280 nan 0.000 0.521 119 G N 0.459 109.297 108.800 0.063 0.000 2.448 119 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 119 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 119 G C 1.456 176.362 174.900 0.010 0.000 1.127 119 G CA 0.855 45.979 45.100 0.040 0.000 0.766 119 G HN 0.280 nan 8.290 nan 0.000 0.552 120 N N 0.217 118.901 118.700 -0.026 0.000 2.336 120 N HA 0.089 4.830 4.740 0.002 0.000 0.189 120 N C 0.215 175.714 175.510 -0.018 0.000 1.113 120 N CA -0.069 52.959 53.050 -0.036 0.000 0.858 120 N CB 0.408 38.850 38.487 -0.074 0.000 0.970 120 N HN 0.136 nan 8.380 nan 0.000 0.471 121 I N 1.792 122.376 120.570 0.024 0.000 2.329 121 I HA 0.039 4.210 4.170 0.002 0.000 0.295 121 I C 1.387 177.520 176.117 0.026 0.000 1.109 121 I CA 0.086 61.407 61.300 0.036 0.000 1.297 121 I CB 0.390 38.456 38.000 0.109 0.000 1.433 121 I HN -0.196 nan 8.210 nan 0.000 0.509 122 V N 6.226 126.138 119.914 -0.003 0.000 2.575 122 V HA 0.110 4.232 4.120 0.002 0.000 0.242 122 V C 0.939 177.033 176.094 0.001 0.000 1.045 122 V CA 0.967 63.266 62.300 -0.002 0.000 1.065 122 V CB -0.126 31.688 31.823 -0.016 0.000 0.717 122 V HN 0.705 nan 8.190 nan 0.000 0.467 123 N N -1.141 117.535 118.700 -0.040 0.000 2.405 123 N HA 0.252 4.993 4.740 0.002 0.000 0.285 123 N C 0.570 176.006 175.510 -0.123 0.000 1.262 123 N CA -0.236 52.781 53.050 -0.055 0.000 0.773 123 N CB 1.927 40.324 38.487 -0.150 0.000 1.490 123 N HN 0.244 nan 8.380 nan 0.000 0.486 124 Y N 0.102 120.370 120.300 -0.055 0.000 2.241 124 Y HA -0.180 4.371 4.550 0.002 0.000 0.286 124 Y C 1.860 177.636 175.900 -0.206 0.000 1.166 124 Y CA 1.635 59.631 58.100 -0.172 0.000 1.203 124 Y CB -0.682 37.589 38.460 -0.316 0.000 0.977 124 Y HN 0.426 nan 8.280 nan 0.000 0.529 125 S N -0.922 114.101 115.700 -1.129 0.000 2.555 125 S HA -0.112 4.359 4.470 0.002 0.000 0.230 125 S C 1.005 175.410 174.600 -0.324 0.000 0.978 125 S CA 0.752 58.511 58.200 -0.735 0.000 0.934 125 S CB -0.343 62.399 63.200 -0.763 0.000 0.766 125 S HN 0.525 nan 8.310 nan 0.000 0.533 126 D N 1.191 121.448 120.400 -0.238 0.000 2.355 126 D HA 0.236 4.877 4.640 0.002 0.000 0.218 126 D C 0.446 176.703 176.300 -0.071 0.000 1.004 126 D CA 0.248 54.173 54.000 -0.125 0.000 0.880 126 D CB 0.072 40.819 40.800 -0.088 0.000 0.911 126 D HN 0.431 nan 8.370 nan 0.000 0.528 127 L N 0.961 122.147 121.223 -0.061 0.000 2.399 127 L HA 0.326 4.668 4.340 0.002 0.000 0.265 127 L C -2.097 174.780 176.870 0.012 0.000 1.089 127 L CA -1.977 52.868 54.840 0.009 0.000 0.802 127 L CB 0.623 42.726 42.059 0.073 0.000 1.180 127 L HN -0.331 nan 8.230 nan 0.000 0.454 128 P HA 0.085 nan 4.420 nan 0.000 0.267 128 P C 0.131 177.485 177.300 0.090 0.000 1.205 128 P CA 0.087 63.226 63.100 0.065 0.000 0.765 128 P CB 0.851 32.598 31.700 0.078 0.000 0.828 129 S N 1.568 117.298 115.700 0.049 0.000 2.400 129 S HA -0.164 4.307 4.470 0.002 0.000 0.232 129 S C 1.890 176.541 174.600 0.086 0.000 1.025 129 S CA 1.828 60.058 58.200 0.050 0.000 0.993 129 S CB -0.662 62.565 63.200 0.044 0.000 0.808 129 S HN 0.695 nan 8.310 nan 0.000 0.478 130 S N 1.009 116.770 115.700 0.102 0.000 2.399 130 S HA -0.088 4.383 4.470 0.002 0.000 0.231 130 S C 1.619 176.312 174.600 0.155 0.000 1.022 130 S CA 0.849 59.117 58.200 0.113 0.000 0.983 130 S CB -0.640 62.622 63.200 0.102 0.000 0.803 130 S HN 0.483 nan 8.310 nan 0.000 0.480 131 F N 2.379 122.353 119.950 0.039 0.000 2.187 131 F HA 0.274 4.802 4.527 0.002 0.000 0.295 131 F C 1.903 177.754 175.800 0.085 0.000 1.091 131 F CA 0.496 58.527 58.000 0.051 0.000 1.308 131 F CB -0.426 38.599 39.000 0.040 0.000 1.030 131 F HN 0.112 nan 8.300 nan 0.000 0.487 132 L N -0.106 121.119 121.223 0.003 0.000 2.042 132 L HA -0.252 4.089 4.340 0.002 0.000 0.210 132 L C 2.116 179.095 176.870 0.182 0.000 1.076 132 L CA 1.567 56.389 54.840 -0.031 0.000 0.749 132 L CB -0.883 41.036 42.059 -0.233 0.000 0.893 132 L HN 0.055 nan 8.230 nan 0.000 0.432 133 D N -0.375 120.109 120.400 0.140 0.000 2.144 133 D HA -0.163 4.478 4.640 0.002 0.000 0.199 133 D C 2.416 178.790 176.300 0.123 0.000 0.984 133 D CA 1.667 55.767 54.000 0.168 0.000 0.834 133 D CB -0.139 40.740 40.800 0.132 0.000 0.955 133 D HN 0.352 nan 8.370 nan 0.000 0.465 134 S N 0.223 115.926 115.700 0.005 0.000 2.382 134 S HA -0.134 4.337 4.470 0.002 0.000 0.228 134 S C 2.212 176.784 174.600 -0.047 0.000 1.027 134 S CA 0.631 58.795 58.200 -0.060 0.000 0.991 134 S CB -0.592 62.525 63.200 -0.138 0.000 0.823 134 S HN 0.268 nan 8.310 nan 0.000 0.469 135 I N 1.524 122.034 120.570 -0.100 0.000 2.202 135 I HA -0.131 4.041 4.170 0.002 0.000 0.242 135 I C 3.033 179.288 176.117 0.229 0.000 1.091 135 I CA 1.351 62.673 61.300 0.038 0.000 1.368 135 I CB -0.640 37.467 38.000 0.178 0.000 1.058 135 I HN 0.426 nan 8.210 nan 0.000 0.410 136 S N -0.038 115.803 115.700 0.235 0.000 2.370 136 S HA -0.286 4.185 4.470 0.002 0.000 0.226 136 S C 2.289 176.969 174.600 0.132 0.000 1.033 136 S CA 1.521 59.814 58.200 0.155 0.000 1.011 136 S CB -0.495 62.794 63.200 0.147 0.000 0.852 136 S HN 0.494 nan 8.310 nan 0.000 0.457 137 H N -0.174 118.949 119.070 0.087 0.000 2.321 137 H HA -0.133 4.424 4.556 0.002 0.000 0.300 137 H C 2.039 177.414 175.328 0.077 0.000 1.087 137 H CA 1.980 58.114 56.048 0.144 0.000 1.319 137 H CB -0.811 29.073 29.762 0.204 0.000 1.379 137 H HN 0.562 nan 8.280 nan 0.000 0.501 138 F N 0.807 120.744 119.950 -0.022 0.000 2.065 138 F HA -0.264 4.264 4.527 0.002 0.000 0.298 138 F C 2.070 177.505 175.800 -0.608 0.000 1.112 138 F CA 1.859 59.628 58.000 -0.384 0.000 1.212 138 F CB -0.839 37.731 39.000 -0.717 0.000 0.975 138 F HN 0.049 nan 8.300 nan 0.000 0.476 139 F N 0.061 119.821 119.950 -0.316 0.000 2.325 139 F HA -0.100 4.429 4.527 0.002 0.000 0.299 139 F C 2.627 178.264 175.800 -0.272 0.000 1.090 139 F CA 1.341 59.112 58.000 -0.381 0.000 1.392 139 F CB -1.098 37.766 39.000 -0.226 0.000 1.053 139 F HN -0.113 nan 8.300 nan 0.000 0.521 140 S N -0.853 114.675 115.700 -0.287 0.000 2.423 140 S HA -0.081 4.390 4.470 0.002 0.000 0.231 140 S C 1.286 175.360 174.600 -0.878 0.000 1.014 140 S CA 1.085 58.896 58.200 -0.649 0.000 0.965 140 S CB -0.278 62.306 63.200 -1.027 0.000 0.785 140 S HN 0.295 nan 8.310 nan 0.000 0.495 141 F N -0.903 118.895 119.950 -0.253 0.000 2.789 141 F HA 0.266 4.794 4.527 0.002 0.000 0.320 141 F C 1.600 177.265 175.800 -0.225 0.000 1.079 141 F CA -1.231 56.610 58.000 -0.264 0.000 1.205 141 F CB -0.629 38.134 39.000 -0.394 0.000 1.046 141 F HN 0.296 nan 8.300 nan 0.000 0.586 142 Y N 0.408 120.419 120.300 -0.481 0.000 2.403 142 Y HA 0.007 4.558 4.550 0.002 0.000 0.291 142 Y C 1.321 177.022 175.900 -0.332 0.000 1.143 142 Y CA 1.228 58.987 58.100 -0.569 0.000 1.257 142 Y CB -0.538 37.192 38.460 -1.216 0.000 0.984 142 Y HN -0.083 nan 8.280 nan 0.000 0.550 143 K N 0.328 120.408 120.400 -0.534 0.000 2.373 143 K HA 0.121 4.442 4.320 0.002 0.000 0.202 143 K C 1.407 177.875 176.600 -0.220 0.000 1.025 143 K CA -0.251 55.736 56.287 -0.501 0.000 1.115 143 K CB 0.308 32.442 32.500 -0.609 0.000 0.858 143 K HN 0.109 nan 8.250 nan 0.000 0.525 144 K N 0.809 121.137 120.400 -0.121 0.000 2.209 144 K HA -0.057 4.264 4.320 0.002 0.000 0.204 144 K C 1.459 178.040 176.600 -0.032 0.000 1.048 144 K CA 0.991 57.259 56.287 -0.031 0.000 0.940 144 K CB 0.071 32.607 32.500 0.059 0.000 0.729 144 K HN 0.247 nan 8.250 nan 0.000 0.451 145 L N 0.663 121.856 121.223 -0.051 0.000 2.599 145 L HA 0.002 4.343 4.340 0.002 0.000 0.230 145 L C -0.028 176.815 176.870 -0.046 0.000 1.141 145 L CA 0.379 55.196 54.840 -0.038 0.000 0.877 145 L CB -0.045 41.995 42.059 -0.032 0.000 1.009 145 L HN 0.010 nan 8.230 nan 0.000 0.447 146 E N 0.378 120.537 120.200 -0.069 0.000 2.070 146 E HA 0.171 4.523 4.350 0.002 0.000 0.261 146 E C 0.881 177.456 176.600 -0.043 0.000 0.926 146 E CA -0.118 56.244 56.400 -0.063 0.000 0.760 146 E CB 1.113 30.753 29.700 -0.100 0.000 1.133 146 E HN 0.096 nan 8.360 nan 0.000 0.420 147 K N 2.407 122.793 120.400 -0.024 0.000 2.439 147 K HA -0.106 4.215 4.320 0.002 0.000 0.197 147 K C 1.007 177.607 176.600 -0.000 0.000 1.041 147 K CA 1.382 57.664 56.287 -0.009 0.000 0.970 147 K CB -0.433 32.061 32.500 -0.010 0.000 0.773 147 K HN 0.499 nan 8.250 nan 0.000 0.479 148 D N -0.084 120.312 120.400 -0.006 0.000 2.324 148 D HA 0.025 4.666 4.640 0.002 0.000 0.235 148 D C -0.024 176.285 176.300 0.016 0.000 1.095 148 D CA 0.243 54.245 54.000 0.003 0.000 0.871 148 D CB 0.039 40.834 40.800 -0.007 0.000 0.906 148 D HN 0.491 nan 8.370 nan 0.000 0.522 149 K N -0.315 120.096 120.400 0.018 0.000 2.480 149 K HA 0.606 4.927 4.320 0.002 0.000 0.258 149 K C -0.981 175.689 176.600 0.117 0.000 0.990 149 K CA -1.043 55.258 56.287 0.023 0.000 0.857 149 K CB 2.391 34.837 32.500 -0.091 0.000 1.384 149 K HN 0.081 nan 8.250 nan 0.000 0.446 150 F N -1.964 117.935 119.950 -0.085 0.000 2.678 150 F HA 0.653 5.181 4.527 0.002 0.000 0.308 150 F C -1.946 173.806 175.800 -0.080 0.000 1.118 150 F CA -1.000 56.949 58.000 -0.085 0.000 0.959 150 F CB 1.240 40.198 39.000 -0.068 0.000 1.305 150 F HN 0.142 nan 8.300 nan 0.000 0.443 151 V N 2.113 121.800 119.914 -0.378 0.000 2.623 151 V HA 0.575 4.696 4.120 0.002 0.000 0.304 151 V C -0.868 175.100 176.094 -0.210 0.000 1.054 151 V CA -0.647 61.361 62.300 -0.487 0.000 0.882 151 V CB 1.450 33.139 31.823 -0.223 0.000 1.002 151 V HN 0.951 nan 8.190 nan 0.000 0.424 152 S N 4.274 119.860 115.700 -0.189 0.000 2.520 152 S HA 0.610 5.082 4.470 0.002 0.000 0.324 152 S C -0.611 173.927 174.600 -0.104 0.000 1.069 152 S CA -0.417 57.777 58.200 -0.010 0.000 1.121 152 S CB 0.940 64.260 63.200 0.199 0.000 0.971 152 S HN 0.510 nan 8.310 nan 0.000 0.463 153 V N 5.624 125.460 119.914 -0.130 0.000 2.498 153 V HA 0.564 4.685 4.120 0.002 0.000 0.279 153 V C 1.346 177.353 176.094 -0.144 0.000 1.048 153 V CA 0.102 62.303 62.300 -0.166 0.000 0.967 153 V CB 1.007 32.728 31.823 -0.169 0.000 0.988 153 V HN 0.949 nan 8.190 nan 0.000 0.473 154 G N 2.805 111.498 108.800 -0.180 0.000 3.022 154 G HA2 0.401 4.362 3.960 0.002 0.000 0.157 154 G HA3 0.401 4.362 3.960 0.002 0.000 0.157 154 G C 0.083 174.870 174.900 -0.188 0.000 1.468 154 G CA 0.184 45.196 45.100 -0.148 0.000 1.058 154 G HN 0.981 nan 8.290 nan 0.000 0.581 155 C N -2.687 116.511 119.300 -0.170 0.000 2.401 155 C HA 0.794 5.255 4.460 0.002 0.000 0.356 155 C C -0.350 174.484 174.990 -0.260 0.000 1.192 155 C CA -1.670 57.264 59.018 -0.140 0.000 2.028 155 C CB 0.297 28.024 27.740 -0.021 0.000 2.344 155 C HN 0.526 nan 8.230 nan 0.000 0.525 156 W N 1.527 122.699 121.300 -0.213 0.000 2.218 156 W HA 0.484 5.145 4.660 0.002 0.000 0.326 156 W C 0.538 176.836 176.519 -0.368 0.000 1.276 156 W CA 0.258 57.334 57.345 -0.448 0.000 1.210 156 W CB 0.533 29.456 29.460 -0.894 0.000 1.143 156 W HN 0.641 nan 8.180 nan 0.000 0.563 157 Q N 1.624 121.379 119.800 -0.076 0.000 2.416 157 Q HA 0.214 4.555 4.340 0.002 0.000 0.279 157 Q C -0.341 175.753 176.000 0.157 0.000 1.101 157 Q CA -1.174 54.658 55.803 0.048 0.000 0.830 157 Q CB 1.817 30.575 28.738 0.033 0.000 1.402 157 Q HN 0.471 nan 8.270 nan 0.000 0.445 158 D N -0.157 120.414 120.400 0.285 0.000 2.414 158 D HA 0.184 4.825 4.640 0.002 0.000 0.251 158 D C 0.611 177.048 176.300 0.229 0.000 1.252 158 D CA -0.104 54.114 54.000 0.364 0.000 0.999 158 D CB 0.420 41.370 40.800 0.250 0.000 1.093 158 D HN 0.549 nan 8.370 nan 0.000 0.515 159 A N 0.152 123.087 122.820 0.192 0.000 1.908 159 A HA -0.012 4.309 4.320 0.002 0.000 0.218 159 A C 2.211 179.849 177.584 0.090 0.000 1.181 159 A CA 2.706 54.821 52.037 0.129 0.000 0.627 159 A CB -1.396 17.660 19.000 0.093 0.000 0.818 159 A HN 0.727 nan 8.150 nan 0.000 0.445 160 A N -0.565 122.302 122.820 0.079 0.000 1.933 160 A HA -0.078 4.244 4.320 0.002 0.000 0.218 160 A C 2.443 180.060 177.584 0.055 0.000 1.175 160 A CA 2.127 54.198 52.037 0.057 0.000 0.628 160 A CB -0.812 18.218 19.000 0.049 0.000 0.814 160 A HN 0.472 nan 8.150 nan 0.000 0.444 161 S N -0.076 115.665 115.700 0.068 0.000 2.355 161 S HA 0.000 4.471 4.470 0.002 0.000 0.222 161 S C 2.344 176.971 174.600 0.044 0.000 1.031 161 S CA 1.098 59.329 58.200 0.053 0.000 0.993 161 S CB -0.520 62.714 63.200 0.058 0.000 0.859 161 S HN 0.807 nan 8.310 nan 0.000 0.453 162 A N 2.007 124.863 122.820 0.061 0.000 1.908 162 A HA -0.182 4.139 4.320 0.002 0.000 0.218 162 A C 2.043 179.650 177.584 0.037 0.000 1.181 162 A CA 1.693 53.760 52.037 0.051 0.000 0.627 162 A CB -0.506 18.541 19.000 0.078 0.000 0.818 162 A HN 0.471 nan 8.150 nan 0.000 0.445 163 K N -0.866 119.558 120.400 0.041 0.000 2.097 163 K HA -0.169 4.152 4.320 0.002 0.000 0.206 163 K C 2.095 178.709 176.600 0.022 0.000 1.049 163 K CA 1.459 57.763 56.287 0.030 0.000 0.933 163 K CB -0.087 32.432 32.500 0.031 0.000 0.717 163 K HN 0.465 nan 8.250 nan 0.000 0.442 164 E N 1.482 121.695 120.200 0.023 0.000 2.072 164 E HA -0.139 4.212 4.350 0.002 0.000 0.191 164 E C 1.790 178.397 176.600 0.012 0.000 0.985 164 E CA 0.798 57.208 56.400 0.017 0.000 0.801 164 E CB -0.189 29.521 29.700 0.018 0.000 0.750 164 E HN 0.223 nan 8.360 nan 0.000 0.452 165 L N -0.086 121.143 121.223 0.011 0.000 2.012 165 L HA -0.175 4.167 4.340 0.002 0.000 0.210 165 L C 2.246 179.119 176.870 0.005 0.000 1.073 165 L CA 1.428 56.270 54.840 0.004 0.000 0.748 165 L CB -0.194 41.864 42.059 -0.001 0.000 0.891 165 L HN 0.220 nan 8.230 nan 0.000 0.431 166 I N -0.794 119.781 120.570 0.009 0.000 2.202 166 I HA -0.307 3.864 4.170 0.002 0.000 0.242 166 I C 2.748 178.870 176.117 0.008 0.000 1.091 166 I CA 1.143 62.449 61.300 0.009 0.000 1.368 166 I CB -0.360 37.647 38.000 0.011 0.000 1.058 166 I HN 0.243 nan 8.210 nan 0.000 0.410 167 R N 0.642 121.148 120.500 0.009 0.000 2.094 167 R HA -0.199 4.142 4.340 0.002 0.000 0.239 167 R C 2.523 178.826 176.300 0.006 0.000 1.137 167 R CA 2.254 58.358 56.100 0.008 0.000 0.943 167 R CB -0.201 30.104 30.300 0.009 0.000 0.850 167 R HN 0.273 nan 8.270 nan 0.000 0.433 168 S N 0.104 115.808 115.700 0.005 0.000 2.370 168 S HA -0.174 4.297 4.470 0.002 0.000 0.226 168 S C 1.958 176.561 174.600 0.004 0.000 1.033 168 S CA 1.252 59.454 58.200 0.004 0.000 1.011 168 S CB -0.235 62.966 63.200 0.002 0.000 0.852 168 S HN 0.556 nan 8.310 nan 0.000 0.457 169 A N 1.169 123.992 122.820 0.005 0.000 1.930 169 A HA 0.009 4.330 4.320 0.002 0.000 0.217 169 A C 2.065 179.654 177.584 0.009 0.000 1.175 169 A CA 1.017 53.058 52.037 0.006 0.000 0.627 169 A CB -0.620 18.385 19.000 0.009 0.000 0.815 169 A HN 0.485 nan 8.150 nan 0.000 0.443 170 I N -0.518 120.057 120.570 0.008 0.000 2.202 170 I HA -0.230 3.941 4.170 0.002 0.000 0.242 170 I C 2.285 178.406 176.117 0.006 0.000 1.091 170 I CA 1.164 62.469 61.300 0.008 0.000 1.368 170 I CB -0.297 37.706 38.000 0.006 0.000 1.058 170 I HN 0.286 nan 8.210 nan 0.000 0.410 171 I N 0.901 121.474 120.570 0.005 0.000 2.163 171 I HA -0.338 3.833 4.170 0.002 0.000 0.243 171 I C 2.786 178.905 176.117 0.003 0.000 1.085 171 I CA 1.562 62.864 61.300 0.004 0.000 1.347 171 I CB -0.462 37.540 38.000 0.003 0.000 1.044 171 I HN 0.201 nan 8.210 nan 0.000 0.408 172 A N 0.478 123.300 122.820 0.003 0.000 1.978 172 A HA -0.176 4.145 4.320 0.002 0.000 0.220 172 A C 2.450 180.035 177.584 0.003 0.000 1.170 172 A CA 1.921 53.959 52.037 0.002 0.000 0.636 172 A CB -0.748 18.253 19.000 0.001 0.000 0.810 172 A HN 0.471 nan 8.150 nan 0.000 0.448 173 A N -0.890 121.934 122.820 0.006 0.000 2.067 173 A HA 0.222 4.544 4.320 0.002 0.000 0.217 173 A C 2.274 179.862 177.584 0.006 0.000 1.156 173 A CA 2.007 54.048 52.037 0.007 0.000 0.683 173 A CB -0.596 18.412 19.000 0.012 0.000 0.808 173 A HN 0.635 nan 8.150 nan 0.000 0.455 174 K N -0.243 120.160 120.400 0.005 0.000 2.103 174 K HA 0.202 4.523 4.320 0.002 0.000 0.204 174 K C 1.553 178.154 176.600 0.003 0.000 1.052 174 K CA 1.742 58.031 56.287 0.004 0.000 0.945 174 K CB -1.315 31.187 32.500 0.003 0.000 0.722 174 K HN 0.829 nan 8.250 nan 0.000 0.443 175 K N 0.000 120.401 120.400 0.002 0.000 2.780 175 K HA 0.000 4.321 4.320 0.002 0.000 0.191 175 K CA 0.000 56.288 56.287 0.001 0.000 0.838 175 K CB 0.000 32.501 32.500 0.001 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543