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 2d4g_1_B DATA FIRST_RESID 2 DATA SEQUENCE KYGIVLFPSK KLQDLANSYR KRYDPSYSLI PPHLTLRASF ECAEEKADQL DATA SEQUENCE VSHLRNIAKE SHPLVLKXTK YSSFAPVNNV IYIKAEPTEE LKTLNEKLYT DATA SEQUENCE GVLAGEQEYN FVPHVTVGQN LSDDEHSDVL GQLKXQEVSH EEIVDRFHLL DATA SEQUENCE YQLENGSWTV YETFLLG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.433 176.600 -0.279 0.000 0.988 2 K CA 0.000 56.177 56.287 -0.184 0.000 0.838 2 K CB 0.000 32.408 32.500 -0.154 0.000 1.064 3 Y N -0.315 119.852 120.300 -0.223 0.000 2.487 3 Y HA 0.692 5.244 4.550 0.003 0.000 0.337 3 Y C 0.857 176.530 175.900 -0.378 0.000 1.076 3 Y CA -0.413 57.507 58.100 -0.300 0.000 1.115 3 Y CB 2.507 40.578 38.460 -0.650 0.000 1.235 3 Y HN 0.705 nan 8.280 nan 0.000 0.468 4 G N 1.970 110.789 108.800 0.031 0.000 2.667 4 G HA2 0.695 4.657 3.960 0.003 0.000 0.298 4 G HA3 0.695 4.657 3.960 0.003 0.000 0.298 4 G C -1.813 173.045 174.900 -0.069 0.000 1.377 4 G CA -0.723 44.274 45.100 -0.173 0.000 0.964 4 G HN 0.526 nan 8.290 nan 0.000 0.493 5 I N 1.787 122.300 120.570 -0.096 0.000 2.410 5 I HA 0.547 4.719 4.170 0.003 0.000 0.286 5 I C -0.017 175.998 176.117 -0.171 0.000 1.009 5 I CA -1.049 60.201 61.300 -0.085 0.000 1.111 5 I CB 1.761 39.672 38.000 -0.148 0.000 1.262 5 I HN 0.475 nan 8.210 nan 0.000 0.443 6 V N 4.772 124.591 119.914 -0.158 0.000 3.182 6 V HA 0.645 4.767 4.120 0.003 0.000 0.308 6 V C -1.460 174.567 176.094 -0.112 0.000 1.240 6 V CA -0.850 61.325 62.300 -0.209 0.000 1.063 6 V CB 2.523 34.082 31.823 -0.439 0.000 1.076 6 V HN 0.541 nan 8.190 nan 0.000 0.446 7 L N 1.420 122.581 121.223 -0.104 0.000 2.329 7 L HA 0.608 4.950 4.340 0.003 0.000 0.279 7 L C -1.206 175.630 176.870 -0.056 0.000 1.014 7 L CA -0.259 54.607 54.840 0.043 0.000 0.814 7 L CB 1.932 44.058 42.059 0.111 0.000 1.257 7 L HN 0.638 nan 8.230 nan 0.000 0.424 8 F N 4.050 124.126 119.950 0.211 0.000 2.388 8 F HA 0.405 4.934 4.527 0.003 0.000 0.358 8 F C -1.592 174.284 175.800 0.127 0.000 1.122 8 F CA -1.786 56.276 58.000 0.104 0.000 1.056 8 F CB 1.595 40.568 39.000 -0.044 0.000 1.155 8 F HN 0.315 nan 8.300 nan 0.000 0.461 9 P HA 0.110 nan 4.420 nan 0.000 0.289 9 P C -0.524 176.886 177.300 0.183 0.000 1.299 9 P CA -0.457 62.771 63.100 0.214 0.000 0.766 9 P CB 0.687 32.489 31.700 0.171 0.000 1.226 10 S N -0.885 114.916 115.700 0.169 0.000 2.573 10 S HA -0.011 4.461 4.470 0.003 0.000 0.277 10 S C 1.276 175.930 174.600 0.090 0.000 1.346 10 S CA -0.141 58.140 58.200 0.136 0.000 1.034 10 S CB 0.297 63.602 63.200 0.176 0.000 0.879 10 S HN 0.631 nan 8.310 nan 0.000 0.528 11 K N 1.919 122.355 120.400 0.061 0.000 2.283 11 K HA -0.143 4.179 4.320 0.003 0.000 0.202 11 K C 1.931 178.543 176.600 0.020 0.000 1.048 11 K CA 1.385 57.690 56.287 0.030 0.000 0.948 11 K CB -0.235 32.273 32.500 0.014 0.000 0.742 11 K HN 0.740 nan 8.250 nan 0.000 0.458 12 K N 0.744 121.162 120.400 0.030 0.000 2.063 12 K HA -0.161 4.161 4.320 0.003 0.000 0.208 12 K C 2.085 178.637 176.600 -0.079 0.000 1.048 12 K CA 1.212 57.501 56.287 0.003 0.000 0.928 12 K CB -0.091 32.442 32.500 0.056 0.000 0.713 12 K HN 0.220 nan 8.250 nan 0.000 0.442 13 L N 1.377 122.521 121.223 -0.131 0.000 2.240 13 L HA -0.054 4.289 4.340 0.003 0.000 0.211 13 L C 2.077 178.923 176.870 -0.040 0.000 1.106 13 L CA 1.390 56.106 54.840 -0.206 0.000 0.793 13 L CB -0.184 41.740 42.059 -0.225 0.000 0.927 13 L HN 0.224 nan 8.230 nan 0.000 0.446 14 Q N -0.687 119.120 119.800 0.012 0.000 2.083 14 Q HA -0.172 4.170 4.340 0.003 0.000 0.198 14 Q C 1.673 177.702 176.000 0.049 0.000 0.969 14 Q CA 1.611 57.444 55.803 0.050 0.000 0.838 14 Q CB -0.060 28.704 28.738 0.043 0.000 0.900 14 Q HN 0.507 nan 8.270 nan 0.000 0.436 15 D N 0.938 121.352 120.400 0.024 0.000 2.117 15 D HA -0.165 4.478 4.640 0.003 0.000 0.197 15 D C 1.865 178.176 176.300 0.018 0.000 0.987 15 D CA 0.684 54.697 54.000 0.021 0.000 0.829 15 D CB -0.257 40.545 40.800 0.004 0.000 0.961 15 D HN 0.161 nan 8.370 nan 0.000 0.460 16 L N 0.764 121.994 121.223 0.011 0.000 1.970 16 L HA -0.246 4.096 4.340 0.003 0.000 0.212 16 L C 2.297 179.236 176.870 0.116 0.000 1.071 16 L CA 1.835 56.698 54.840 0.039 0.000 0.751 16 L CB -0.421 41.653 42.059 0.025 0.000 0.889 16 L HN -0.005 nan 8.230 nan 0.000 0.432 17 A N -0.125 122.778 122.820 0.138 0.000 1.948 17 A HA -0.267 4.055 4.320 0.003 0.000 0.220 17 A C 1.859 179.562 177.584 0.198 0.000 1.177 17 A CA 2.118 54.280 52.037 0.209 0.000 0.636 17 A CB -0.732 18.362 19.000 0.157 0.000 0.815 17 A HN 0.596 nan 8.150 nan 0.000 0.449 18 N N 0.239 119.027 118.700 0.147 0.000 2.396 18 N HA -0.099 4.643 4.740 0.003 0.000 0.180 18 N C 1.866 177.382 175.510 0.011 0.000 1.028 18 N CA 1.390 54.540 53.050 0.168 0.000 0.893 18 N CB -0.316 38.316 38.487 0.241 0.000 0.967 18 N HN 0.664 nan 8.380 nan 0.000 0.440 19 S N -0.934 114.719 115.700 -0.078 0.000 2.474 19 S HA -0.058 4.415 4.470 0.003 0.000 0.235 19 S C 1.406 175.756 174.600 -0.417 0.000 0.997 19 S CA 0.641 58.677 58.200 -0.273 0.000 0.949 19 S CB -0.239 62.738 63.200 -0.372 0.000 0.766 19 S HN 0.300 nan 8.310 nan 0.000 0.517 20 Y N 0.856 121.134 120.300 -0.037 0.000 2.607 20 Y HA 0.444 4.996 4.550 0.003 0.000 0.276 20 Y C 2.550 178.402 175.900 -0.081 0.000 1.117 20 Y CA -0.599 57.483 58.100 -0.028 0.000 1.273 20 Y CB -0.127 38.381 38.460 0.080 0.000 1.282 20 Y HN 0.067 nan 8.280 nan 0.000 0.514 21 R N 1.300 121.864 120.500 0.106 0.000 2.096 21 R HA -0.164 4.178 4.340 0.003 0.000 0.235 21 R C 2.049 178.146 176.300 -0.337 0.000 1.127 21 R CA 1.686 57.813 56.100 0.045 0.000 0.968 21 R CB -0.353 30.081 30.300 0.223 0.000 0.861 21 R HN 0.458 nan 8.270 nan 0.000 0.440 22 K N 1.263 121.219 120.400 -0.741 0.000 2.286 22 K HA -0.202 4.120 4.320 0.003 0.000 0.203 22 K C 1.784 177.987 176.600 -0.661 0.000 1.045 22 K CA 1.793 57.314 56.287 -1.276 0.000 0.935 22 K CB -0.140 31.831 32.500 -0.881 0.000 0.737 22 K HN 0.284 nan 8.250 nan 0.000 0.460 23 R N -1.452 118.724 120.500 -0.539 0.000 2.394 23 R HA 0.099 4.441 4.340 0.003 0.000 0.220 23 R C 0.369 176.375 176.300 -0.490 0.000 0.887 23 R CA -0.119 55.637 56.100 -0.573 0.000 1.034 23 R CB 0.199 30.020 30.300 -0.797 0.000 1.179 23 R HN 0.170 nan 8.270 nan 0.000 0.561 24 Y N 0.287 120.574 120.300 -0.022 0.000 2.527 24 Y HA 0.373 4.925 4.550 0.003 0.000 0.247 24 Y C -0.435 175.498 175.900 0.056 0.000 1.138 24 Y CA -1.423 56.689 58.100 0.020 0.000 1.228 24 Y CB 0.785 39.257 38.460 0.020 0.000 1.252 24 Y HN -0.009 nan 8.280 nan 0.000 0.531 25 D N 0.508 121.012 120.400 0.173 0.000 2.462 25 D HA 0.309 4.951 4.640 0.003 0.000 0.245 25 D C -2.310 174.108 176.300 0.197 0.000 1.122 25 D CA -2.483 51.635 54.000 0.196 0.000 0.864 25 D CB 2.077 43.009 40.800 0.220 0.000 1.098 25 D HN -0.116 nan 8.370 nan 0.000 0.541 26 P HA -0.067 nan 4.420 nan 0.000 0.221 26 P C 0.940 178.361 177.300 0.201 0.000 1.145 26 P CA 0.753 63.956 63.100 0.170 0.000 0.795 26 P CB 0.414 32.199 31.700 0.143 0.000 0.775 27 S N -2.262 113.573 115.700 0.225 0.000 2.561 27 S HA -0.097 4.375 4.470 0.003 0.000 0.225 27 S C 1.414 176.165 174.600 0.251 0.000 0.977 27 S CA -0.058 58.286 58.200 0.240 0.000 0.926 27 S CB -0.982 62.373 63.200 0.258 0.000 0.769 27 S HN 0.170 nan 8.310 nan 0.000 0.533 28 Y N 3.436 123.809 120.300 0.121 0.000 2.030 28 Y HA -0.329 4.223 4.550 0.003 0.000 0.272 28 Y C 2.415 178.366 175.900 0.084 0.000 1.185 28 Y CA 1.860 60.017 58.100 0.095 0.000 1.120 28 Y CB -0.792 37.707 38.460 0.065 0.000 0.955 28 Y HN 0.368 nan 8.280 nan 0.000 0.495 29 S N -1.545 114.163 115.700 0.014 0.000 2.593 29 S HA 0.059 4.531 4.470 0.003 0.000 0.217 29 S C 1.347 175.941 174.600 -0.009 0.000 0.966 29 S CA 0.478 58.619 58.200 -0.098 0.000 0.914 29 S CB -0.205 62.992 63.200 -0.006 0.000 0.776 29 S HN 0.281 nan 8.310 nan 0.000 0.523 30 L N 0.772 122.040 121.223 0.076 0.000 2.357 30 L HA 0.597 4.939 4.340 0.003 0.000 0.211 30 L C 0.567 177.560 176.870 0.205 0.000 1.075 30 L CA 0.695 55.623 54.840 0.147 0.000 0.830 30 L CB -0.082 42.115 42.059 0.230 0.000 0.996 30 L HN 0.528 nan 8.230 nan 0.000 0.467 31 I N -1.491 119.181 120.570 0.170 0.000 2.828 31 I HA 0.338 4.510 4.170 0.003 0.000 0.295 31 I C -2.674 173.541 176.117 0.165 0.000 1.459 31 I CA -1.698 59.700 61.300 0.163 0.000 1.015 31 I CB 2.432 40.493 38.000 0.101 0.000 1.345 31 I HN -0.170 nan 8.210 nan 0.000 0.449 32 P HA 0.285 nan 4.420 nan 0.000 0.271 32 P C -2.619 174.907 177.300 0.378 0.000 1.233 32 P CA -0.836 62.329 63.100 0.108 0.000 0.789 32 P CB -0.188 31.377 31.700 -0.226 0.000 0.951 33 P HA 0.043 nan 4.420 nan 0.000 0.265 33 P C -0.739 176.782 177.300 0.369 0.000 1.187 33 P CA 0.873 64.117 63.100 0.240 0.000 0.766 33 P CB 0.034 31.829 31.700 0.159 0.000 0.820 34 H N 0.162 119.307 119.070 0.125 0.000 2.932 34 H HA 0.680 5.238 4.556 0.003 0.000 0.307 34 H C -1.898 173.376 175.328 -0.090 0.000 1.391 34 H CA -1.187 54.867 56.048 0.010 0.000 1.130 34 H CB 0.583 30.238 29.762 -0.179 0.000 1.836 34 H HN 0.284 nan 8.280 nan 0.000 0.522 35 L N 1.822 123.014 121.223 -0.052 0.000 2.377 35 L HA 0.473 4.815 4.340 0.003 0.000 0.270 35 L C -0.802 176.050 176.870 -0.030 0.000 0.991 35 L CA -0.474 54.295 54.840 -0.119 0.000 0.851 35 L CB 1.671 43.704 42.059 -0.043 0.000 1.218 35 L HN 0.907 nan 8.230 nan 0.000 0.420 36 T N 5.516 120.042 114.554 -0.046 0.000 2.916 36 T HA 0.173 4.525 4.350 0.003 0.000 0.303 36 T C 1.181 175.928 174.700 0.079 0.000 1.025 36 T CA 0.156 62.260 62.100 0.007 0.000 1.142 36 T CB 0.813 69.690 68.868 0.016 0.000 0.947 36 T HN 0.554 nan 8.240 nan 0.000 0.544 37 L N 1.949 123.155 121.223 -0.028 0.000 2.575 37 L HA 0.376 4.718 4.340 0.003 0.000 0.228 37 L C 1.255 177.958 176.870 -0.279 0.000 1.075 37 L CA 0.205 54.969 54.840 -0.126 0.000 0.867 37 L CB 0.261 42.174 42.059 -0.243 0.000 1.097 37 L HN 0.401 nan 8.230 nan 0.000 0.485 38 R N 0.355 120.744 120.500 -0.186 0.000 2.643 38 R HA 0.579 4.921 4.340 0.003 0.000 0.269 38 R C -1.192 175.119 176.300 0.019 0.000 1.037 38 R CA -0.443 55.530 56.100 -0.211 0.000 0.894 38 R CB 2.160 32.255 30.300 -0.342 0.000 1.238 38 R HN -0.033 nan 8.270 nan 0.000 0.459 39 A N 2.035 124.955 122.820 0.166 0.000 2.477 39 A HA 0.222 4.544 4.320 0.003 0.000 0.246 39 A C 0.317 178.037 177.584 0.227 0.000 1.078 39 A CA 0.068 52.221 52.037 0.193 0.000 0.770 39 A CB 0.179 19.322 19.000 0.239 0.000 1.011 39 A HN 0.779 nan 8.150 nan 0.000 0.494 40 S N 0.998 116.777 115.700 0.132 0.000 2.566 40 S HA 0.490 4.962 4.470 0.003 0.000 0.280 40 S C -0.188 174.540 174.600 0.215 0.000 1.343 40 S CA 0.386 58.635 58.200 0.082 0.000 1.036 40 S CB -0.136 63.129 63.200 0.108 0.000 0.866 40 S HN 1.280 nan 8.310 nan 0.000 0.526 41 F N -2.031 118.037 119.950 0.197 0.000 2.664 41 F HA 0.706 5.235 4.527 0.003 0.000 0.317 41 F C -0.443 175.489 175.800 0.219 0.000 1.108 41 F CA -1.340 56.766 58.000 0.176 0.000 0.957 41 F CB 1.117 40.198 39.000 0.135 0.000 1.365 41 F HN 0.525 nan 8.300 nan 0.000 0.475 42 E N 0.894 121.323 120.200 0.381 0.000 2.216 42 E HA 0.472 4.824 4.350 0.003 0.000 0.279 42 E C -1.636 175.206 176.600 0.403 0.000 0.997 42 E CA -0.462 56.108 56.400 0.285 0.000 0.817 42 E CB 1.889 31.695 29.700 0.177 0.000 1.096 42 E HN 0.816 nan 8.360 nan 0.000 0.393 43 C N 3.190 122.738 119.300 0.414 0.000 2.686 43 C HA 0.655 5.117 4.460 0.003 0.000 0.318 43 C C -0.343 174.805 174.990 0.263 0.000 1.160 43 C CA -0.393 58.832 59.018 0.345 0.000 1.396 43 C CB 0.606 28.538 27.740 0.320 0.000 1.924 43 C HN 0.829 nan 8.230 nan 0.000 0.471 44 A N 4.209 127.117 122.820 0.146 0.000 2.450 44 A HA 0.285 4.607 4.320 0.003 0.000 0.255 44 A C 1.141 178.779 177.584 0.089 0.000 1.096 44 A CA 0.195 52.290 52.037 0.097 0.000 0.778 44 A CB 0.202 19.237 19.000 0.058 0.000 1.031 44 A HN 0.983 nan 8.150 nan 0.000 0.494 45 E N 1.236 121.478 120.200 0.070 0.000 2.086 45 E HA -0.209 4.143 4.350 0.003 0.000 0.200 45 E C 1.016 177.634 176.600 0.030 0.000 1.012 45 E CA 1.815 58.241 56.400 0.043 0.000 0.812 45 E CB 0.106 29.805 29.700 -0.002 0.000 0.743 45 E HN 0.796 nan 8.360 nan 0.000 0.453 46 E N 0.085 120.300 120.200 0.026 0.000 2.482 46 E HA -0.056 4.296 4.350 0.003 0.000 0.196 46 E C 0.675 177.290 176.600 0.025 0.000 1.047 46 E CA 0.430 56.845 56.400 0.025 0.000 0.869 46 E CB 0.088 29.799 29.700 0.019 0.000 0.836 46 E HN 0.180 nan 8.360 nan 0.000 0.520 47 K N 0.350 120.765 120.400 0.025 0.000 2.681 47 K HA 0.325 4.647 4.320 0.003 0.000 0.211 47 K C 0.929 177.530 176.600 0.001 0.000 1.075 47 K CA -0.095 56.201 56.287 0.016 0.000 1.141 47 K CB 0.956 33.465 32.500 0.017 0.000 0.896 47 K HN -0.040 nan 8.250 nan 0.000 0.470 48 A N 0.542 123.366 122.820 0.006 0.000 1.963 48 A HA -0.017 4.305 4.320 0.003 0.000 0.207 48 A C 1.443 179.064 177.584 0.062 0.000 1.243 48 A CA 0.565 52.589 52.037 -0.022 0.000 0.728 48 A CB 0.057 19.039 19.000 -0.031 0.000 0.895 48 A HN 0.105 nan 8.150 nan 0.000 0.467 49 D N 0.049 120.503 120.400 0.090 0.000 2.123 49 D HA -0.148 4.494 4.640 0.003 0.000 0.196 49 D C 1.958 178.317 176.300 0.099 0.000 0.992 49 D CA 1.216 55.288 54.000 0.120 0.000 0.833 49 D CB -0.056 40.801 40.800 0.095 0.000 0.954 49 D HN 0.253 nan 8.370 nan 0.000 0.455 50 Q N -0.201 119.635 119.800 0.059 0.000 2.230 50 Q HA -0.050 4.292 4.340 0.003 0.000 0.202 50 Q C 2.105 178.139 176.000 0.057 0.000 0.963 50 Q CA 0.179 56.008 55.803 0.043 0.000 0.866 50 Q CB -0.459 28.284 28.738 0.008 0.000 0.931 50 Q HN 0.309 nan 8.270 nan 0.000 0.452 51 L N 0.170 121.422 121.223 0.048 0.000 1.932 51 L HA -0.151 4.191 4.340 0.003 0.000 0.217 51 L C 2.155 179.081 176.870 0.093 0.000 1.077 51 L CA 1.692 56.556 54.840 0.039 0.000 0.765 51 L CB -1.240 40.804 42.059 -0.025 0.000 0.888 51 L HN -0.011 nan 8.230 nan 0.000 0.433 52 V N -0.100 119.925 119.914 0.185 0.000 2.363 52 V HA -0.380 3.742 4.120 0.003 0.000 0.254 52 V C 2.938 179.171 176.094 0.231 0.000 1.074 52 V CA 2.067 64.569 62.300 0.337 0.000 1.069 52 V CB -1.189 30.885 31.823 0.418 0.000 0.659 52 V HN 0.767 nan 8.190 nan 0.000 0.455 53 S N -1.393 114.406 115.700 0.166 0.000 2.370 53 S HA -0.306 4.166 4.470 0.003 0.000 0.226 53 S C 2.060 176.737 174.600 0.127 0.000 1.033 53 S CA 2.153 60.431 58.200 0.129 0.000 1.011 53 S CB -0.477 62.777 63.200 0.091 0.000 0.852 53 S HN 0.851 nan 8.310 nan 0.000 0.457 54 H N -0.223 118.829 119.070 -0.029 0.000 2.415 54 H HA 0.170 4.728 4.556 0.003 0.000 0.297 54 H C 2.115 177.377 175.328 -0.111 0.000 1.048 54 H CA 0.937 56.944 56.048 -0.068 0.000 1.365 54 H CB -0.023 29.684 29.762 -0.091 0.000 1.421 54 H HN 0.351 nan 8.280 nan 0.000 0.533 55 L N 0.470 121.571 121.223 -0.203 0.000 2.083 55 L HA -0.179 4.164 4.340 0.003 0.000 0.209 55 L C 2.745 179.417 176.870 -0.329 0.000 1.083 55 L CA 0.868 55.449 54.840 -0.432 0.000 0.752 55 L CB -0.268 41.290 42.059 -0.835 0.000 0.899 55 L HN 0.284 nan 8.230 nan 0.000 0.433 56 R N 0.073 120.484 120.500 -0.149 0.000 2.081 56 R HA -0.125 4.217 4.340 0.003 0.000 0.235 56 R C 1.942 178.246 176.300 0.008 0.000 1.131 56 R CA 1.278 57.404 56.100 0.043 0.000 0.960 56 R CB -0.741 29.648 30.300 0.147 0.000 0.856 56 R HN 0.507 nan 8.270 nan 0.000 0.436 57 N N 0.896 119.603 118.700 0.011 0.000 2.171 57 N HA -0.056 4.686 4.740 0.003 0.000 0.184 57 N C 2.049 177.549 175.510 -0.017 0.000 1.021 57 N CA 0.925 53.987 53.050 0.020 0.000 0.854 57 N CB -0.166 38.368 38.487 0.078 0.000 0.994 57 N HN 0.219 nan 8.380 nan 0.000 0.426 58 I N 1.353 121.878 120.570 -0.075 0.000 2.179 58 I HA -0.239 3.934 4.170 0.003 0.000 0.242 58 I C 2.395 178.507 176.117 -0.008 0.000 1.088 58 I CA 0.958 62.200 61.300 -0.098 0.000 1.357 58 I CB -0.336 37.520 38.000 -0.240 0.000 1.051 58 I HN 0.052 nan 8.210 nan 0.000 0.409 59 A N 1.699 124.541 122.820 0.035 0.000 1.858 59 A HA -0.271 4.051 4.320 0.003 0.000 0.216 59 A C 2.399 179.956 177.584 -0.045 0.000 1.190 59 A CA 2.205 54.256 52.037 0.023 0.000 0.617 59 A CB -0.702 18.213 19.000 -0.142 0.000 0.827 59 A HN 0.505 nan 8.150 nan 0.000 0.443 60 K N -0.720 119.652 120.400 -0.047 0.000 2.103 60 K HA -0.184 4.138 4.320 0.003 0.000 0.207 60 K C 0.500 177.040 176.600 -0.101 0.000 1.048 60 K CA 1.735 57.983 56.287 -0.065 0.000 0.930 60 K CB -0.213 32.267 32.500 -0.033 0.000 0.716 60 K HN 0.235 nan 8.250 nan 0.000 0.444 61 E N 1.167 121.321 120.200 -0.077 0.000 2.359 61 E HA 0.172 4.524 4.350 0.003 0.000 0.187 61 E C -0.492 176.037 176.600 -0.118 0.000 1.081 61 E CA -0.017 56.330 56.400 -0.087 0.000 0.929 61 E CB 0.556 30.234 29.700 -0.036 0.000 1.086 61 E HN 0.231 nan 8.360 nan 0.000 0.462 62 S N -0.782 114.816 115.700 -0.171 0.000 2.745 62 S HA 0.632 5.104 4.470 0.003 0.000 0.306 62 S C -0.721 173.672 174.600 -0.344 0.000 1.137 62 S CA -0.720 57.398 58.200 -0.137 0.000 0.900 62 S CB 1.312 64.518 63.200 0.010 0.000 1.176 62 S HN 0.191 nan 8.310 nan 0.000 0.520 63 H N -0.395 118.699 119.070 0.039 0.000 2.894 63 H HA 0.490 5.048 4.556 0.003 0.000 0.368 63 H C -2.782 172.573 175.328 0.045 0.000 1.181 63 H CA -1.685 54.384 56.048 0.034 0.000 1.146 63 H CB 0.559 30.338 29.762 0.028 0.000 1.839 63 H HN 0.281 nan 8.280 nan 0.000 0.557 64 P HA -0.055 nan 4.420 nan 0.000 0.264 64 P C -0.739 176.631 177.300 0.118 0.000 1.183 64 P CA 0.079 63.248 63.100 0.116 0.000 0.763 64 P CB 0.474 32.228 31.700 0.090 0.000 0.807 65 L N 3.772 125.062 121.223 0.112 0.000 2.312 65 L HA 0.316 4.658 4.340 0.003 0.000 0.281 65 L C 0.458 177.378 176.870 0.083 0.000 1.070 65 L CA -0.572 54.330 54.840 0.104 0.000 0.805 65 L CB 0.929 43.059 42.059 0.118 0.000 1.174 65 L HN 0.166 nan 8.230 nan 0.000 0.434 66 V N 4.944 124.898 119.914 0.066 0.000 2.465 66 V HA 0.457 4.579 4.120 0.003 0.000 0.279 66 V C -0.271 175.854 176.094 0.052 0.000 1.045 66 V CA -0.482 61.845 62.300 0.046 0.000 0.938 66 V CB 1.282 33.122 31.823 0.028 0.000 0.986 66 V HN 0.576 nan 8.190 nan 0.000 0.467 67 L N 6.628 127.879 121.223 0.047 0.000 2.324 67 L HA 0.570 4.912 4.340 0.003 0.000 0.274 67 L C 0.173 177.067 176.870 0.039 0.000 1.012 67 L CA -0.360 54.515 54.840 0.058 0.000 0.859 67 L CB 1.251 43.364 42.059 0.091 0.000 1.224 67 L HN 0.787 nan 8.230 nan 0.000 0.429 71 K N -0.123 120.162 120.400 -0.192 0.000 2.735 71 K HA 0.568 4.890 4.320 0.003 0.000 0.295 71 K C -2.043 174.310 176.600 -0.413 0.000 1.052 71 K CA -1.149 54.995 56.287 -0.239 0.000 0.853 71 K CB 0.538 32.964 32.500 -0.123 0.000 1.535 71 K HN 0.057 nan 8.250 nan 0.000 0.383 72 Y N 0.211 120.385 120.300 -0.211 0.000 2.334 72 Y HA 0.582 5.134 4.550 0.003 0.000 0.328 72 Y C 0.546 176.180 175.900 -0.443 0.000 1.130 72 Y CA 0.144 58.042 58.100 -0.337 0.000 1.163 72 Y CB 2.216 40.485 38.460 -0.318 0.000 1.207 72 Y HN 0.723 nan 8.280 nan 0.000 0.471 73 S N 0.969 116.296 115.700 -0.621 0.000 2.656 73 S HA 0.718 5.191 4.470 0.003 0.000 0.273 73 S C -1.324 172.732 174.600 -0.907 0.000 1.168 73 S CA -0.617 57.170 58.200 -0.689 0.000 0.817 73 S CB 1.568 64.382 63.200 -0.643 0.000 1.146 73 S HN 0.617 nan 8.310 nan 0.000 0.475 74 S N -0.145 115.276 115.700 -0.466 0.000 2.632 74 S HA 0.703 5.175 4.470 0.003 0.000 0.289 74 S C -0.753 173.823 174.600 -0.041 0.000 1.115 74 S CA -0.573 57.517 58.200 -0.183 0.000 0.889 74 S CB 0.949 64.235 63.200 0.144 0.000 1.116 74 S HN 0.640 nan 8.310 nan 0.000 0.486 75 F N 1.403 121.471 119.950 0.196 0.000 2.695 75 F HA 0.408 4.938 4.527 0.004 0.000 0.303 75 F C 1.422 177.225 175.800 0.005 0.000 1.091 75 F CA -0.208 57.841 58.000 0.082 0.000 1.300 75 F CB 0.244 39.251 39.000 0.013 0.000 1.071 75 F HN 0.644 nan 8.300 nan 0.000 0.578 76 A N 1.795 124.686 122.820 0.119 0.000 2.466 76 A HA 0.138 4.460 4.320 0.003 0.000 0.238 76 A C -1.189 176.400 177.584 0.009 0.000 1.074 76 A CA -0.823 51.191 52.037 -0.037 0.000 0.774 76 A CB -0.413 18.416 19.000 -0.285 0.000 1.015 76 A HN 0.129 nan 8.150 nan 0.000 0.498 77 P HA 0.070 nan 4.420 nan 0.000 0.255 77 P C 0.794 178.076 177.300 -0.030 0.000 1.301 77 P CA 0.221 63.290 63.100 -0.051 0.000 0.817 77 P CB 0.122 31.798 31.700 -0.039 0.000 1.259 78 V N -0.459 119.458 119.914 0.005 0.000 2.453 78 V HA 0.001 4.123 4.120 0.003 0.000 0.247 78 V C 0.590 176.683 176.094 -0.002 0.000 1.048 78 V CA 1.315 63.613 62.300 -0.003 0.000 1.049 78 V CB -0.782 31.037 31.823 -0.007 0.000 0.672 78 V HN 0.248 nan 8.190 nan 0.000 0.457 79 N N -0.490 118.232 118.700 0.036 0.000 2.521 79 N HA 0.236 4.978 4.740 0.003 0.000 0.269 79 N C -1.117 174.428 175.510 0.059 0.000 1.079 79 N CA -0.479 52.602 53.050 0.053 0.000 0.980 79 N CB 1.073 39.606 38.487 0.077 0.000 1.667 79 N HN -0.043 nan 8.380 nan 0.000 0.498 80 N N 0.308 119.010 118.700 0.004 0.000 3.111 80 N HA 0.123 4.865 4.740 0.003 0.000 0.302 80 N C -0.718 174.896 175.510 0.174 0.000 1.317 80 N CA 0.163 53.193 53.050 -0.034 0.000 1.151 80 N CB 0.080 38.526 38.487 -0.067 0.000 1.456 80 N HN 0.227 nan 8.380 nan 0.000 0.547 81 V N 1.311 121.366 119.914 0.235 0.000 2.394 81 V HA 0.408 4.530 4.120 0.003 0.000 0.282 81 V C 0.500 176.744 176.094 0.250 0.000 1.031 81 V CA -0.687 61.785 62.300 0.286 0.000 0.881 81 V CB 1.524 33.597 31.823 0.416 0.000 0.982 81 V HN 0.162 nan 8.190 nan 0.000 0.451 82 I N 6.125 126.800 120.570 0.175 0.000 2.441 82 I HA 0.619 4.791 4.170 0.003 0.000 0.295 82 I C -0.665 175.515 176.117 0.105 0.000 0.994 82 I CA -0.590 60.715 61.300 0.008 0.000 1.144 82 I CB 1.628 39.558 38.000 -0.116 0.000 1.314 82 I HN 0.786 nan 8.210 nan 0.000 0.445 83 Y N 4.094 124.357 120.300 -0.063 0.000 2.705 83 Y HA 0.654 5.206 4.550 0.003 0.000 0.332 83 Y C -1.228 174.661 175.900 -0.019 0.000 1.221 83 Y CA -1.473 56.627 58.100 0.000 0.000 1.059 83 Y CB 0.833 39.291 38.460 -0.004 0.000 1.298 83 Y HN 0.246 nan 8.280 nan 0.000 0.459 84 I N 2.888 123.531 120.570 0.123 0.000 2.297 84 I HA 0.262 4.434 4.170 0.003 0.000 0.291 84 I C -0.034 176.143 176.117 0.100 0.000 1.033 84 I CA -0.668 60.550 61.300 -0.138 0.000 1.253 84 I CB 1.025 38.941 38.000 -0.141 0.000 1.396 84 I HN 0.555 nan 8.210 nan 0.000 0.476 85 K N 5.816 126.221 120.400 0.008 0.000 2.401 85 K HA 0.501 4.823 4.320 0.003 0.000 0.278 85 K C -0.447 176.190 176.600 0.062 0.000 1.018 85 K CA -0.285 56.104 56.287 0.170 0.000 0.981 85 K CB 0.866 33.406 32.500 0.067 0.000 0.933 85 K HN 0.719 nan 8.250 nan 0.000 0.477 86 A N 3.898 126.761 122.820 0.071 0.000 2.318 86 A HA 0.196 4.519 4.320 0.003 0.000 0.324 86 A C -0.745 176.848 177.584 0.016 0.000 1.170 86 A CA -0.727 51.328 52.037 0.031 0.000 0.810 86 A CB 0.866 19.881 19.000 0.026 0.000 1.198 86 A HN 0.913 nan 8.150 nan 0.000 0.484 87 E N 4.178 124.388 120.200 0.016 0.000 2.415 87 E HA 0.174 4.526 4.350 0.003 0.000 0.260 87 E C -1.949 174.663 176.600 0.019 0.000 1.016 87 E CA -1.300 55.109 56.400 0.015 0.000 0.924 87 E CB 0.460 30.170 29.700 0.016 0.000 0.961 87 E HN 0.436 nan 8.360 nan 0.000 0.459 88 P HA 0.029 nan 4.420 nan 0.000 0.271 88 P C -0.789 176.547 177.300 0.061 0.000 1.216 88 P CA -0.191 62.927 63.100 0.030 0.000 0.776 88 P CB 1.215 32.927 31.700 0.019 0.000 0.881 89 T N -2.061 112.547 114.554 0.090 0.000 2.901 89 T HA 0.303 4.655 4.350 0.003 0.000 0.293 89 T C 0.963 175.726 174.700 0.106 0.000 1.084 89 T CA -0.749 61.401 62.100 0.084 0.000 1.008 89 T CB 1.665 70.578 68.868 0.075 0.000 1.170 89 T HN 0.305 nan 8.240 nan 0.000 0.509 90 E N 0.219 120.469 120.200 0.082 0.000 2.153 90 E HA -0.145 4.207 4.350 0.003 0.000 0.194 90 E C 1.564 178.214 176.600 0.084 0.000 0.988 90 E CA 1.185 57.632 56.400 0.079 0.000 0.811 90 E CB 0.007 29.739 29.700 0.053 0.000 0.746 90 E HN 0.687 nan 8.360 nan 0.000 0.466 91 E N 0.616 120.866 120.200 0.084 0.000 2.051 91 E HA -0.170 4.182 4.350 0.003 0.000 0.192 91 E C 1.860 178.522 176.600 0.102 0.000 0.991 91 E CA 0.597 57.050 56.400 0.088 0.000 0.799 91 E CB -0.168 29.586 29.700 0.089 0.000 0.748 91 E HN 0.062 nan 8.360 nan 0.000 0.449 92 L N 1.175 122.484 121.223 0.143 0.000 2.017 92 L HA -0.177 4.165 4.340 0.003 0.000 0.208 92 L C 2.195 179.189 176.870 0.207 0.000 1.073 92 L CA 1.824 56.794 54.840 0.217 0.000 0.745 92 L CB -0.898 41.349 42.059 0.313 0.000 0.894 92 L HN 0.105 nan 8.230 nan 0.000 0.432 93 K N -1.324 119.213 120.400 0.227 0.000 2.063 93 K HA -0.186 4.136 4.320 0.003 0.000 0.208 93 K C 1.871 178.495 176.600 0.040 0.000 1.048 93 K CA 2.052 58.451 56.287 0.187 0.000 0.928 93 K CB -0.129 32.483 32.500 0.187 0.000 0.713 93 K HN 0.258 nan 8.250 nan 0.000 0.442 94 T N 1.598 116.173 114.554 0.034 0.000 2.777 94 T HA -0.125 4.227 4.350 0.003 0.000 0.266 94 T C 1.631 176.300 174.700 -0.051 0.000 1.040 94 T CA 1.195 63.294 62.100 -0.002 0.000 1.141 94 T CB -0.187 68.692 68.868 0.019 0.000 0.868 94 T HN 0.172 nan 8.240 nan 0.000 0.444 95 L N 2.387 123.572 121.223 -0.063 0.000 2.027 95 L HA -0.014 4.328 4.340 0.003 0.000 0.206 95 L C 2.185 178.903 176.870 -0.254 0.000 1.074 95 L CA 1.713 56.474 54.840 -0.131 0.000 0.745 95 L CB -1.031 40.972 42.059 -0.093 0.000 0.898 95 L HN 0.266 nan 8.230 nan 0.000 0.433 96 N N 0.103 118.605 118.700 -0.330 0.000 2.061 96 N HA -0.287 4.456 4.740 0.003 0.000 0.193 96 N C 1.661 177.000 175.510 -0.285 0.000 1.030 96 N CA 2.042 54.785 53.050 -0.510 0.000 0.856 96 N CB -0.164 37.727 38.487 -0.994 0.000 1.023 96 N HN 0.748 nan 8.380 nan 0.000 0.424 97 E N 0.383 120.517 120.200 -0.110 0.000 2.204 97 E HA -0.142 4.210 4.350 0.003 0.000 0.194 97 E C 1.700 178.297 176.600 -0.006 0.000 0.989 97 E CA 0.759 57.190 56.400 0.051 0.000 0.824 97 E CB -0.186 29.528 29.700 0.024 0.000 0.756 97 E HN 0.372 nan 8.360 nan 0.000 0.477 98 K N 0.132 120.467 120.400 -0.108 0.000 2.155 98 K HA -0.015 4.307 4.320 0.003 0.000 0.203 98 K C 1.631 178.093 176.600 -0.230 0.000 1.052 98 K CA 0.410 56.620 56.287 -0.129 0.000 0.948 98 K CB 0.061 32.475 32.500 -0.143 0.000 0.728 98 K HN 0.105 nan 8.250 nan 0.000 0.448 99 L N 0.396 121.393 121.223 -0.376 0.000 2.633 99 L HA -0.104 4.238 4.340 0.003 0.000 0.235 99 L C 0.442 176.958 176.870 -0.589 0.000 1.163 99 L CA 1.497 56.003 54.840 -0.557 0.000 0.859 99 L CB -0.705 40.931 42.059 -0.705 0.000 0.973 99 L HN 0.174 nan 8.230 nan 0.000 0.451 100 Y N -1.398 118.800 120.300 -0.171 0.000 2.734 100 Y HA 0.237 4.789 4.550 0.003 0.000 0.278 100 Y C 1.146 176.995 175.900 -0.085 0.000 1.108 100 Y CA -0.874 57.147 58.100 -0.133 0.000 1.211 100 Y CB -0.011 38.386 38.460 -0.106 0.000 1.182 100 Y HN 0.047 nan 8.280 nan 0.000 0.547 101 T N -3.978 110.606 114.554 0.050 0.000 2.910 101 T HA 0.776 5.128 4.350 0.003 0.000 0.287 101 T C 0.921 175.719 174.700 0.163 0.000 1.050 101 T CA -0.236 61.916 62.100 0.087 0.000 1.011 101 T CB 1.820 70.743 68.868 0.092 0.000 1.195 101 T HN 0.468 nan 8.240 nan 0.000 0.540 102 G N 0.121 108.943 108.800 0.036 0.000 2.611 102 G HA2 -0.308 3.654 3.960 0.003 0.000 0.301 102 G HA3 -0.308 3.654 3.960 0.003 0.000 0.301 102 G C 0.984 175.812 174.900 -0.119 0.000 1.233 102 G CA 0.484 45.475 45.100 -0.183 0.000 0.993 102 G HN 1.582 nan 8.290 nan 0.000 0.553 103 V N 0.906 120.732 119.914 -0.147 0.000 3.305 103 V HA 0.250 4.372 4.120 0.003 0.000 0.269 103 V C 2.043 178.073 176.094 -0.107 0.000 1.157 103 V CA 2.074 64.318 62.300 -0.093 0.000 1.157 103 V CB -0.288 31.485 31.823 -0.084 0.000 0.772 103 V HN 0.435 nan 8.190 nan 0.000 0.498 104 L N 0.914 122.078 121.223 -0.099 0.000 2.791 104 L HA 0.467 4.809 4.340 0.003 0.000 0.239 104 L C 1.184 177.977 176.870 -0.127 0.000 1.203 104 L CA -0.072 54.601 54.840 -0.278 0.000 1.002 104 L CB -0.314 41.510 42.059 -0.391 0.000 1.295 104 L HN 0.268 nan 8.230 nan 0.000 0.504 105 A N 0.744 123.527 122.820 -0.061 0.000 2.600 105 A HA 0.251 4.573 4.320 0.003 0.000 0.253 105 A C 1.504 179.097 177.584 0.014 0.000 0.997 105 A CA 1.014 53.041 52.037 -0.016 0.000 0.820 105 A CB -0.689 18.293 19.000 -0.031 0.000 0.888 105 A HN 0.646 nan 8.150 nan 0.000 0.508 106 G N 2.086 110.908 108.800 0.037 0.000 2.672 106 G HA2 -0.236 3.726 3.960 0.003 0.000 0.324 106 G HA3 -0.236 3.726 3.960 0.003 0.000 0.324 106 G C 0.442 175.316 174.900 -0.043 0.000 1.286 106 G CA 1.498 46.606 45.100 0.014 0.000 1.004 106 G HN 2.499 nan 8.290 nan 0.000 0.548 107 E N -0.821 119.335 120.200 -0.073 0.000 2.023 107 E HA -0.017 4.335 4.350 0.003 0.000 0.164 107 E C 0.225 176.669 176.600 -0.260 0.000 1.456 107 E CA 2.442 58.774 56.400 -0.113 0.000 0.617 107 E CB -0.962 28.700 29.700 -0.063 0.000 1.042 107 E HN 1.441 nan 8.360 nan 0.000 0.301 108 Q N 0.598 120.222 119.800 -0.294 0.000 2.876 108 Q HA 0.124 4.467 4.340 0.003 0.000 0.323 108 Q C -1.631 174.140 176.000 -0.382 0.000 0.789 108 Q CA 0.618 56.145 55.803 -0.461 0.000 1.012 108 Q CB -0.360 27.744 28.738 -1.057 0.000 1.241 108 Q HN 0.699 nan 8.270 nan 0.000 0.493 109 E N -1.787 118.136 120.200 -0.461 0.000 2.524 109 E HA 0.149 4.501 4.350 0.003 0.000 0.376 109 E C -1.281 175.400 176.600 0.135 0.000 0.946 109 E CA 0.368 56.708 56.400 -0.101 0.000 1.176 109 E CB -1.785 27.904 29.700 -0.018 0.000 1.294 109 E HN 0.610 nan 8.360 nan 0.000 0.426 110 Y N 0.434 120.681 120.300 -0.088 0.000 2.962 110 Y HA 0.369 4.922 4.550 0.004 0.000 0.287 110 Y C -0.457 175.507 175.900 0.107 0.000 1.785 110 Y CA -1.402 56.711 58.100 0.022 0.000 1.077 110 Y CB 0.551 39.002 38.460 -0.014 0.000 2.494 110 Y HN 0.071 nan 8.280 nan 0.000 0.387 111 N N 2.243 120.149 118.700 -1.325 0.000 2.673 111 N HA -0.230 4.512 4.740 0.003 0.000 0.291 111 N C -1.302 174.126 175.510 -0.137 0.000 1.200 111 N CA 0.631 53.185 53.050 -0.826 0.000 0.921 111 N CB -0.919 37.167 38.487 -0.668 0.000 1.137 111 N HN 0.402 nan 8.380 nan 0.000 0.575 112 F N 3.521 123.429 119.950 -0.069 0.000 2.391 112 F HA 0.412 4.941 4.527 0.003 0.000 0.359 112 F C -0.457 175.377 175.800 0.057 0.000 1.122 112 F CA -1.115 56.908 58.000 0.039 0.000 1.120 112 F CB 0.744 39.822 39.000 0.128 0.000 1.142 112 F HN 0.002 nan 8.300 nan 0.000 0.483 113 V N 9.078 128.758 119.914 -0.391 0.000 2.257 113 V HA 0.281 4.403 4.120 0.003 0.000 0.269 113 V C -2.064 173.765 176.094 -0.442 0.000 1.040 113 V CA -1.684 60.407 62.300 -0.350 0.000 0.813 113 V CB 0.533 32.332 31.823 -0.040 0.000 1.065 113 V HN 0.609 nan 8.190 nan 0.000 0.457 114 P HA 0.180 nan 4.420 nan 0.000 0.267 114 P C -0.674 176.566 177.300 -0.100 0.000 1.209 114 P CA 0.625 63.440 63.100 -0.474 0.000 0.763 114 P CB 0.467 31.946 31.700 -0.369 0.000 0.816 115 H N 0.484 119.439 119.070 -0.191 0.000 3.014 115 H HA 0.450 5.008 4.556 0.003 0.000 0.337 115 H C -1.805 173.479 175.328 -0.074 0.000 1.320 115 H CA -1.133 54.824 56.048 -0.152 0.000 1.128 115 H CB 0.813 30.262 29.762 -0.521 0.000 1.862 115 H HN 0.067 nan 8.280 nan 0.000 0.536 116 V N 2.149 122.085 119.914 0.037 0.000 2.325 116 V HA 0.170 4.292 4.120 0.003 0.000 0.280 116 V C 0.247 176.419 176.094 0.130 0.000 1.016 116 V CA -0.530 61.752 62.300 -0.031 0.000 0.818 116 V CB 1.039 32.869 31.823 0.011 0.000 1.019 116 V HN 0.870 nan 8.190 nan 0.000 0.434 117 T N 4.329 118.935 114.554 0.087 0.000 2.888 117 T HA 0.172 4.524 4.350 0.003 0.000 0.301 117 T C 1.043 175.852 174.700 0.182 0.000 1.001 117 T CA 0.316 62.545 62.100 0.216 0.000 1.147 117 T CB 1.120 70.096 68.868 0.180 0.000 0.931 117 T HN 0.733 nan 8.240 nan 0.000 0.541 118 V N 0.681 120.727 119.914 0.220 0.000 3.556 118 V HA 0.655 4.777 4.120 0.003 0.000 0.287 118 V C 0.669 176.897 176.094 0.224 0.000 1.422 118 V CA 0.299 62.733 62.300 0.225 0.000 1.038 118 V CB 0.093 32.061 31.823 0.242 0.000 0.850 118 V HN 0.916 nan 8.190 nan 0.000 0.437 119 G N 0.945 109.864 108.800 0.198 0.000 2.752 119 G HA2 0.633 4.596 3.960 0.003 0.000 0.298 119 G HA3 0.633 4.596 3.960 0.003 0.000 0.298 119 G C -1.510 173.501 174.900 0.184 0.000 1.434 119 G CA -0.152 45.066 45.100 0.196 0.000 1.004 119 G HN 0.626 nan 8.290 nan 0.000 0.560 120 Q N 0.316 120.227 119.800 0.185 0.000 2.630 120 Q HA 0.519 4.861 4.340 0.003 0.000 0.295 120 Q C 0.076 176.165 176.000 0.149 0.000 0.944 120 Q CA -0.805 55.102 55.803 0.174 0.000 0.766 120 Q CB 1.299 30.149 28.738 0.187 0.000 1.471 120 Q HN 0.800 nan 8.270 nan 0.000 0.416 121 N N -0.336 118.441 118.700 0.127 0.000 2.754 121 N HA -0.172 4.570 4.740 0.003 0.000 0.248 121 N C -1.492 174.077 175.510 0.097 0.000 1.093 121 N CA -0.025 53.087 53.050 0.103 0.000 0.699 121 N CB -0.348 38.203 38.487 0.106 0.000 1.016 121 N HN 0.414 nan 8.380 nan 0.000 0.552 122 L N 1.523 122.806 121.223 0.099 0.000 2.307 122 L HA 0.377 4.719 4.340 0.003 0.000 0.282 122 L C 0.972 177.883 176.870 0.069 0.000 1.051 122 L CA -0.188 54.707 54.840 0.091 0.000 0.804 122 L CB 1.459 43.580 42.059 0.102 0.000 1.197 122 L HN 0.270 nan 8.230 nan 0.000 0.431 123 S N 0.853 116.588 115.700 0.058 0.000 2.596 123 S HA 0.115 4.587 4.470 0.003 0.000 0.260 123 S C 0.725 175.353 174.600 0.046 0.000 1.336 123 S CA -0.532 57.691 58.200 0.040 0.000 0.993 123 S CB 0.589 63.810 63.200 0.034 0.000 0.923 123 S HN 0.602 nan 8.310 nan 0.000 0.567 124 D N 0.871 121.284 120.400 0.022 0.000 2.123 124 D HA -0.107 4.535 4.640 0.003 0.000 0.196 124 D C 1.316 177.652 176.300 0.060 0.000 0.992 124 D CA 1.396 55.411 54.000 0.024 0.000 0.833 124 D CB -0.389 40.408 40.800 -0.004 0.000 0.954 124 D HN 0.597 nan 8.370 nan 0.000 0.455 125 D N 0.729 121.150 120.400 0.035 0.000 2.097 125 D HA -0.104 4.538 4.640 0.003 0.000 0.197 125 D C 1.975 178.281 176.300 0.011 0.000 0.984 125 D CA 0.626 54.638 54.000 0.021 0.000 0.826 125 D CB -0.249 40.558 40.800 0.012 0.000 0.973 125 D HN 0.319 nan 8.370 nan 0.000 0.460 126 E N -0.173 120.038 120.200 0.018 0.000 2.086 126 E HA -0.241 4.111 4.350 0.003 0.000 0.200 126 E C 2.130 178.692 176.600 -0.063 0.000 1.012 126 E CA 1.114 57.510 56.400 -0.008 0.000 0.812 126 E CB -0.099 29.617 29.700 0.027 0.000 0.743 126 E HN 0.401 nan 8.360 nan 0.000 0.453 127 H N 0.096 119.106 119.070 -0.100 0.000 2.353 127 H HA -0.072 4.486 4.556 0.004 0.000 0.300 127 H C 2.017 177.262 175.328 -0.138 0.000 1.090 127 H CA 1.843 57.816 56.048 -0.125 0.000 1.327 127 H CB 0.186 29.905 29.762 -0.072 0.000 1.383 127 H HN 0.083 nan 8.280 nan 0.000 0.508 128 S N 0.371 116.050 115.700 -0.035 0.000 2.356 128 S HA -0.174 4.298 4.470 0.003 0.000 0.223 128 S C 1.872 176.368 174.600 -0.172 0.000 1.032 128 S CA 1.439 59.588 58.200 -0.084 0.000 1.005 128 S CB -0.417 62.779 63.200 -0.008 0.000 0.867 128 S HN 0.530 nan 8.310 nan 0.000 0.449 129 D N 1.296 121.608 120.400 -0.146 0.000 2.092 129 D HA -0.123 4.519 4.640 0.003 0.000 0.193 129 D C 1.812 177.969 176.300 -0.239 0.000 0.994 129 D CA 1.370 55.280 54.000 -0.151 0.000 0.828 129 D CB -0.239 40.499 40.800 -0.104 0.000 0.963 129 D HN 0.193 nan 8.370 nan 0.000 0.450 130 V N 0.574 120.264 119.914 -0.372 0.000 2.261 130 V HA -0.193 3.929 4.120 0.003 0.000 0.246 130 V C 2.660 178.469 176.094 -0.475 0.000 1.047 130 V CA 1.279 63.262 62.300 -0.529 0.000 1.015 130 V CB -0.609 30.720 31.823 -0.824 0.000 0.642 130 V HN 0.373 nan 8.190 nan 0.000 0.446 131 L N 0.196 121.113 121.223 -0.509 0.000 2.127 131 L HA -0.146 4.196 4.340 0.003 0.000 0.211 131 L C 2.417 179.099 176.870 -0.314 0.000 1.089 131 L CA 1.744 56.312 54.840 -0.453 0.000 0.757 131 L CB -0.931 40.822 42.059 -0.511 0.000 0.899 131 L HN 0.509 nan 8.230 nan 0.000 0.434 132 G N -0.029 108.615 108.800 -0.260 0.000 2.552 132 G HA2 -0.334 3.628 3.960 0.003 0.000 0.216 132 G HA3 -0.334 3.628 3.960 0.003 0.000 0.216 132 G C 1.315 176.113 174.900 -0.169 0.000 1.240 132 G CA 0.797 45.791 45.100 -0.177 0.000 0.796 132 G HN 0.607 nan 8.290 nan 0.000 0.568 133 Q N -0.472 119.225 119.800 -0.173 0.000 2.224 133 Q HA 0.072 4.414 4.340 0.003 0.000 0.203 133 Q C 2.268 178.140 176.000 -0.212 0.000 0.970 133 Q CA 0.929 56.648 55.803 -0.140 0.000 0.865 133 Q CB -0.298 28.389 28.738 -0.085 0.000 0.922 133 Q HN 0.370 nan 8.270 nan 0.000 0.445 134 L N 0.745 121.758 121.223 -0.350 0.000 2.492 134 L HA 0.174 4.516 4.340 0.003 0.000 0.223 134 L C 0.897 177.528 176.870 -0.397 0.000 1.132 134 L CA 0.928 55.423 54.840 -0.575 0.000 0.850 134 L CB -0.318 41.255 42.059 -0.810 0.000 0.966 134 L HN 0.131 nan 8.230 nan 0.000 0.454 138 E N 0.483 120.754 120.200 0.119 0.000 2.409 138 E HA 0.501 4.853 4.350 0.003 0.000 0.257 138 E C -0.908 175.771 176.600 0.132 0.000 1.150 138 E CA -0.329 56.135 56.400 0.107 0.000 0.942 138 E CB 1.494 31.231 29.700 0.061 0.000 0.979 138 E HN 0.275 nan 8.360 nan 0.000 0.447 139 V N 0.813 120.761 119.914 0.056 0.000 2.789 139 V HA 0.310 4.432 4.120 0.003 0.000 0.300 139 V C -1.615 174.481 176.094 0.004 0.000 1.184 139 V CA -0.219 62.090 62.300 0.015 0.000 0.930 139 V CB 2.169 33.909 31.823 -0.138 0.000 1.041 139 V HN 0.549 nan 8.190 nan 0.000 0.430 140 S N 5.259 120.986 115.700 0.045 0.000 2.461 140 S HA 0.481 4.953 4.470 0.003 0.000 0.216 140 S C -1.286 173.375 174.600 0.101 0.000 1.201 140 S CA -0.351 57.879 58.200 0.049 0.000 1.171 140 S CB 0.427 63.647 63.200 0.032 0.000 1.169 140 S HN 1.070 nan 8.310 nan 0.000 0.456 141 H N 1.210 120.274 119.070 -0.010 0.000 2.679 141 H HA 0.702 5.260 4.556 0.003 0.000 0.360 141 H C -0.892 174.439 175.328 0.005 0.000 1.105 141 H CA -0.314 55.736 56.048 0.003 0.000 1.196 141 H CB 1.267 31.033 29.762 0.006 0.000 1.636 141 H HN 0.493 nan 8.280 nan 0.000 0.531 142 E N 3.658 123.574 120.200 -0.474 0.000 2.331 142 E HA 0.358 4.710 4.350 0.003 0.000 0.275 142 E C -1.450 174.914 176.600 -0.393 0.000 0.895 142 E CA -0.670 55.555 56.400 -0.292 0.000 0.753 142 E CB 1.946 31.567 29.700 -0.132 0.000 1.216 142 E HN 0.839 nan 8.360 nan 0.000 0.434 143 E N 2.326 122.411 120.200 -0.192 0.000 2.449 143 E HA 0.488 4.840 4.350 0.003 0.000 0.278 143 E C -1.364 175.234 176.600 -0.003 0.000 1.059 143 E CA -0.856 55.485 56.400 -0.098 0.000 0.854 143 E CB 0.953 30.630 29.700 -0.038 0.000 1.465 143 E HN 0.221 nan 8.360 nan 0.000 0.462 144 I N 0.979 121.565 120.570 0.027 0.000 2.465 144 I HA 0.317 4.489 4.170 0.003 0.000 0.291 144 I C -0.995 175.168 176.117 0.076 0.000 1.014 144 I CA -0.828 60.501 61.300 0.050 0.000 1.093 144 I CB 2.113 40.137 38.000 0.040 0.000 1.267 144 I HN 0.434 nan 8.210 nan 0.000 0.431 145 V N 5.561 125.532 119.914 0.095 0.000 2.357 145 V HA 0.307 4.429 4.120 0.003 0.000 0.284 145 V C 0.204 176.361 176.094 0.104 0.000 1.018 145 V CA -0.569 61.801 62.300 0.116 0.000 0.841 145 V CB 1.466 33.377 31.823 0.145 0.000 0.991 145 V HN 0.833 nan 8.190 nan 0.000 0.437 146 D N 4.773 125.224 120.400 0.084 0.000 2.358 146 D HA 0.098 4.740 4.640 0.003 0.000 0.224 146 D C 0.430 176.737 176.300 0.011 0.000 1.123 146 D CA -0.262 53.769 54.000 0.052 0.000 0.833 146 D CB 0.465 41.287 40.800 0.036 0.000 0.946 146 D HN 0.721 nan 8.370 nan 0.000 0.505 147 R N -1.110 119.407 120.500 0.028 0.000 2.728 147 R HA 0.525 4.867 4.340 0.003 0.000 0.274 147 R C -1.644 174.672 176.300 0.027 0.000 1.032 147 R CA -0.980 55.067 56.100 -0.088 0.000 0.866 147 R CB 0.414 30.616 30.300 -0.163 0.000 1.263 147 R HN -0.059 nan 8.270 nan 0.000 0.475 148 F N -1.343 118.588 119.950 -0.030 0.000 2.613 148 F HA 0.705 5.234 4.527 0.004 0.000 0.314 148 F C -1.284 174.497 175.800 -0.032 0.000 1.075 148 F CA -1.294 56.721 58.000 0.026 0.000 0.945 148 F CB 1.306 40.331 39.000 0.041 0.000 1.310 148 F HN 0.584 nan 8.300 nan 0.000 0.467 149 H N 1.454 120.796 119.070 0.453 0.000 2.524 149 H HA 0.648 5.206 4.556 0.003 0.000 0.353 149 H C -1.286 174.282 175.328 0.400 0.000 1.136 149 H CA -0.946 55.336 56.048 0.390 0.000 1.193 149 H CB 1.955 31.873 29.762 0.259 0.000 1.558 149 H HN 0.847 nan 8.280 nan 0.000 0.515 150 L N 3.312 124.906 121.223 0.620 0.000 2.282 150 L HA 0.511 4.853 4.340 0.003 0.000 0.288 150 L C -1.529 175.640 176.870 0.500 0.000 1.033 150 L CA -0.131 55.047 54.840 0.564 0.000 0.807 150 L CB 0.192 42.704 42.059 0.755 0.000 1.209 150 L HN 0.545 nan 8.230 nan 0.000 0.423 151 L N 4.921 126.385 121.223 0.402 0.000 2.283 151 L HA 0.672 5.014 4.340 0.003 0.000 0.259 151 L C -1.318 175.788 176.870 0.393 0.000 1.027 151 L CA -0.829 54.215 54.840 0.340 0.000 0.828 151 L CB 1.891 44.098 42.059 0.246 0.000 1.380 151 L HN 0.634 nan 8.230 nan 0.000 0.425 152 Y N -1.631 118.786 120.300 0.195 0.000 2.524 152 Y HA 0.641 5.193 4.550 0.003 0.000 0.347 152 Y C -0.785 174.943 175.900 -0.287 0.000 1.005 152 Y CA -1.154 56.834 58.100 -0.186 0.000 1.025 152 Y CB 1.269 39.435 38.460 -0.490 0.000 1.275 152 Y HN 0.563 nan 8.280 nan 0.000 0.460 153 Q N 2.959 122.439 119.800 -0.534 0.000 2.259 153 Q HA 0.518 4.860 4.340 0.003 0.000 0.249 153 Q C -1.112 174.636 176.000 -0.420 0.000 0.914 153 Q CA -0.616 54.624 55.803 -0.939 0.000 0.904 153 Q CB 1.073 28.985 28.738 -1.377 0.000 1.213 153 Q HN 0.902 nan 8.270 nan 0.000 0.428 154 L N 1.958 122.947 121.223 -0.389 0.000 2.448 154 L HA 0.166 4.508 4.340 0.003 0.000 0.258 154 L C 1.527 178.279 176.870 -0.196 0.000 1.104 154 L CA -0.468 54.258 54.840 -0.190 0.000 0.800 154 L CB 0.573 42.550 42.059 -0.138 0.000 1.241 154 L HN 0.809 nan 8.230 nan 0.000 0.472 155 E N 1.372 121.500 120.200 -0.120 0.000 2.204 155 E HA -0.193 4.159 4.350 0.003 0.000 0.194 155 E C 1.184 177.728 176.600 -0.093 0.000 0.989 155 E CA 1.179 57.519 56.400 -0.101 0.000 0.824 155 E CB 0.001 29.661 29.700 -0.066 0.000 0.756 155 E HN 0.722 nan 8.360 nan 0.000 0.477 156 N N -0.282 118.365 118.700 -0.090 0.000 2.461 156 N HA -0.018 4.724 4.740 0.003 0.000 0.188 156 N C 1.285 176.747 175.510 -0.080 0.000 1.134 156 N CA 1.204 54.215 53.050 -0.066 0.000 0.878 156 N CB 0.073 38.532 38.487 -0.047 0.000 0.972 156 N HN 0.208 nan 8.380 nan 0.000 0.456 157 G N -0.333 108.377 108.800 -0.150 0.000 2.241 157 G HA2 -0.323 3.639 3.960 0.003 0.000 0.244 157 G HA3 -0.323 3.639 3.960 0.003 0.000 0.244 157 G C 0.218 174.959 174.900 -0.264 0.000 0.998 157 G CA 0.495 45.484 45.100 -0.184 0.000 0.621 157 G HN 0.877 nan 8.290 nan 0.000 0.519 158 S N -0.723 114.862 115.700 -0.193 0.000 2.608 158 S HA 0.573 5.045 4.470 0.003 0.000 0.261 158 S C -0.253 174.153 174.600 -0.324 0.000 1.314 158 S CA 0.135 58.268 58.200 -0.112 0.000 0.992 158 S CB 0.888 64.061 63.200 -0.044 0.000 0.935 158 S HN 0.616 nan 8.310 nan 0.000 0.564 159 W N -0.236 121.005 121.300 -0.099 0.000 2.656 159 W HA 0.519 5.181 4.660 0.003 0.000 0.327 159 W C -0.401 175.992 176.519 -0.211 0.000 1.041 159 W CA -0.516 56.734 57.345 -0.159 0.000 1.229 159 W CB 1.860 31.244 29.460 -0.127 0.000 1.397 159 W HN 0.585 nan 8.180 nan 0.000 0.479 160 T N 2.353 116.771 114.554 -0.225 0.000 2.823 160 T HA 0.441 4.793 4.350 0.003 0.000 0.279 160 T C -0.375 174.148 174.700 -0.295 0.000 0.998 160 T CA -0.668 61.230 62.100 -0.338 0.000 0.994 160 T CB 1.373 69.895 68.868 -0.577 0.000 0.960 160 T HN 0.077 nan 8.240 nan 0.000 0.448 161 V N 3.693 123.587 119.914 -0.033 0.000 2.614 161 V HA 0.101 4.223 4.120 0.003 0.000 0.291 161 V C 0.374 176.612 176.094 0.239 0.000 1.049 161 V CA 0.041 62.431 62.300 0.149 0.000 1.038 161 V CB 0.485 32.428 31.823 0.200 0.000 0.980 161 V HN 0.901 nan 8.190 nan 0.000 0.481 162 Y N 3.309 123.757 120.300 0.247 0.000 2.382 162 Y HA 0.371 4.923 4.550 0.004 0.000 0.292 162 Y C 0.989 177.004 175.900 0.193 0.000 1.151 162 Y CA 0.666 58.968 58.100 0.337 0.000 1.198 162 Y CB 0.617 39.386 38.460 0.515 0.000 1.195 162 Y HN 0.668 nan 8.280 nan 0.000 0.530 163 E N -0.497 119.771 120.200 0.115 0.000 2.390 163 E HA 0.348 4.700 4.350 0.003 0.000 0.277 163 E C -1.393 175.039 176.600 -0.280 0.000 0.939 163 E CA -0.602 55.659 56.400 -0.232 0.000 0.769 163 E CB 1.919 31.358 29.700 -0.435 0.000 1.251 163 E HN 0.139 nan 8.360 nan 0.000 0.450 164 T N -0.580 113.673 114.554 -0.501 0.000 2.895 164 T HA 0.688 5.040 4.350 0.003 0.000 0.283 164 T C -0.612 173.568 174.700 -0.866 0.000 1.014 164 T CA -0.576 61.211 62.100 -0.521 0.000 1.037 164 T CB 0.550 69.210 68.868 -0.347 0.000 1.006 164 T HN 0.230 nan 8.240 nan 0.000 0.468 165 F N 1.208 120.873 119.950 -0.475 0.000 2.536 165 F HA 0.502 5.031 4.527 0.003 0.000 0.322 165 F C -0.225 175.205 175.800 -0.617 0.000 1.144 165 F CA -1.238 56.403 58.000 -0.599 0.000 0.924 165 F CB 1.573 39.974 39.000 -0.998 0.000 1.181 165 F HN 0.432 nan 8.300 nan 0.000 0.438 166 L N 4.084 125.165 121.223 -0.237 0.000 2.395 166 L HA 0.421 4.763 4.340 0.003 0.000 0.269 166 L C -0.431 176.339 176.870 -0.167 0.000 1.133 166 L CA -0.588 54.144 54.840 -0.181 0.000 0.812 166 L CB 0.725 42.715 42.059 -0.116 0.000 1.125 166 L HN 0.486 nan 8.230 nan 0.000 0.452 167 L N 2.943 124.096 121.223 -0.116 0.000 2.257 167 L HA 0.615 4.957 4.340 0.003 0.000 0.290 167 L C 0.756 177.584 176.870 -0.070 0.000 1.044 167 L CA -0.208 54.585 54.840 -0.078 0.000 0.810 167 L CB 0.775 42.829 42.059 -0.009 0.000 1.193 167 L HN 0.916 nan 8.230 nan 0.000 0.425 168 G N 0.000 108.730 108.800 -0.117 0.000 5.446 168 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 168 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 168 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925