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 1k2x_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE EXPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 K N 0.247 120.647 120.400 0.000 0.000 2.417 3 K HA 0.505 4.825 4.320 0.000 0.000 0.196 3 K C 0.972 177.572 176.600 -0.000 0.000 1.023 3 K CA 0.400 56.687 56.287 0.000 0.000 1.122 3 K CB 0.865 33.365 32.500 -0.000 0.000 0.850 3 K HN 0.622 nan 8.250 nan 0.000 0.521 4 A N 1.493 124.313 122.820 -0.000 0.000 2.511 4 A HA 0.295 4.615 4.320 0.000 0.000 0.242 4 A C -0.169 177.415 177.584 -0.001 0.000 1.069 4 A CA 0.039 52.075 52.037 -0.001 0.000 0.763 4 A CB 0.495 19.495 19.000 -0.001 0.000 1.001 4 A HN 0.100 nan 8.150 nan 0.000 0.498 5 V N 3.467 123.380 119.914 -0.001 0.000 3.098 5 V HA 0.643 4.763 4.120 0.000 0.000 0.294 5 V C -1.336 174.756 176.094 -0.003 0.000 1.351 5 V CA -0.565 61.734 62.300 -0.002 0.000 0.999 5 V CB 1.901 33.724 31.823 -0.001 0.000 1.104 5 V HN 1.120 nan 8.190 nan 0.000 0.438 6 I N 4.707 125.274 120.570 -0.005 0.000 2.689 6 I HA 0.960 5.130 4.170 0.000 0.000 0.299 6 I C -0.442 175.670 176.117 -0.008 0.000 1.059 6 I CA -0.259 61.036 61.300 -0.008 0.000 1.055 6 I CB 2.001 39.993 38.000 -0.012 0.000 1.243 6 I HN 1.053 nan 8.210 nan 0.000 0.425 7 A N 7.639 130.453 122.820 -0.010 0.000 2.435 7 A HA 0.851 5.171 4.320 0.000 0.000 0.304 7 A C -1.068 176.502 177.584 -0.023 0.000 1.064 7 A CA -0.634 51.399 52.037 -0.007 0.000 0.727 7 A CB 1.473 20.477 19.000 0.006 0.000 1.284 7 A HN 0.793 nan 8.150 nan 0.000 0.415 8 I N -0.891 119.659 120.570 -0.034 0.000 3.042 8 I HA 0.917 5.087 4.170 0.000 0.000 0.310 8 I C -0.774 175.310 176.117 -0.055 0.000 1.117 8 I CA -0.976 60.268 61.300 -0.093 0.000 1.003 8 I CB 2.466 40.386 38.000 -0.133 0.000 1.228 8 I HN 0.964 nan 8.210 nan 0.000 0.443 9 H N 0.885 119.876 119.070 -0.132 0.000 2.980 9 H HA 0.763 5.319 4.556 0.000 0.000 0.367 9 H C -0.528 174.644 175.328 -0.259 0.000 1.206 9 H CA -0.810 55.148 56.048 -0.151 0.000 1.126 9 H CB 1.902 31.608 29.762 -0.093 0.000 1.838 9 H HN 0.815 nan 8.280 nan 0.000 0.552 10 G N 0.202 108.939 108.800 -0.105 0.000 3.993 10 G HA2 0.548 4.508 3.960 0.000 0.000 0.294 10 G HA3 0.548 4.508 3.960 0.000 0.000 0.294 10 G C 0.126 175.117 174.900 0.153 0.000 1.043 10 G CA -0.162 44.761 45.100 -0.295 0.000 0.839 10 G HN 1.266 nan 8.290 nan 0.000 0.516 11 G N -1.014 107.965 108.800 0.298 0.000 2.784 11 G HA2 0.474 4.434 3.960 0.000 0.000 0.686 11 G HA3 0.474 4.434 3.960 0.000 0.000 0.686 11 G C -0.323 174.587 174.900 0.017 0.000 1.156 11 G CA -0.330 44.854 45.100 0.140 0.000 0.757 11 G HN 1.327 nan 8.290 nan 0.000 0.642 12 A N 0.218 123.007 122.820 -0.051 0.000 2.337 12 A HA 1.083 5.403 4.320 0.000 0.000 0.331 12 A C 1.490 179.054 177.584 -0.034 0.000 1.137 12 A CA 1.113 53.114 52.037 -0.060 0.000 0.807 12 A CB 1.426 20.366 19.000 -0.101 0.000 1.250 12 A HN 2.966 nan 8.150 nan 0.000 0.468 13 G N -0.264 108.518 108.800 -0.031 0.000 2.234 13 G HA2 0.046 4.006 3.960 0.000 0.000 0.235 13 G HA3 0.046 4.006 3.960 0.000 0.000 0.235 13 G C 0.862 175.755 174.900 -0.011 0.000 0.997 13 G CA 0.711 45.798 45.100 -0.020 0.000 0.623 13 G HN 2.078 nan 8.290 nan 0.000 0.514 14 A N -0.047 122.768 122.820 -0.008 0.000 2.415 14 A HA 0.741 5.061 4.320 0.000 0.000 0.248 14 A C 0.582 178.156 177.584 -0.017 0.000 1.299 14 A CA 0.133 52.170 52.037 0.000 0.000 0.899 14 A CB -0.064 18.949 19.000 0.021 0.000 0.997 14 A HN 0.587 nan 8.150 nan 0.000 0.506 15 I N 0.291 120.841 120.570 -0.032 0.000 2.362 15 I HA 0.340 4.510 4.170 0.000 0.000 0.289 15 I C -0.068 176.033 176.117 -0.026 0.000 0.994 15 I CA -0.400 60.871 61.300 -0.048 0.000 1.158 15 I CB 2.043 40.000 38.000 -0.073 0.000 1.315 15 I HN 0.075 nan 8.210 nan 0.000 0.451 16 S N 5.269 120.960 115.700 -0.016 0.000 2.756 16 S HA 0.332 4.802 4.470 0.000 0.000 0.303 16 S C 0.658 175.258 174.600 0.001 0.000 1.135 16 S CA -0.748 57.449 58.200 -0.005 0.000 1.066 16 S CB 1.023 64.224 63.200 0.001 0.000 1.008 16 S HN 0.702 nan 8.310 nan 0.000 0.482 17 R N 4.700 125.200 120.500 -0.000 0.000 2.103 17 R HA -0.028 4.312 4.340 0.000 0.000 0.242 17 R C 2.043 178.350 176.300 0.011 0.000 1.142 17 R CA 2.589 58.692 56.100 0.006 0.000 0.960 17 R CB -0.881 29.421 30.300 0.004 0.000 0.858 17 R HN 0.718 nan 8.270 nan 0.000 0.439 18 A N -0.075 122.750 122.820 0.009 0.000 2.019 18 A HA -0.144 4.176 4.320 0.000 0.000 0.219 18 A C 1.634 179.226 177.584 0.013 0.000 1.164 18 A CA 1.530 53.572 52.037 0.010 0.000 0.644 18 A CB -0.274 18.730 19.000 0.007 0.000 0.805 18 A HN 0.593 nan 8.150 nan 0.000 0.449 19 Q N -1.200 118.609 119.800 0.015 0.000 2.220 19 Q HA 0.343 4.683 4.340 0.000 0.000 0.205 19 Q C -0.281 175.737 176.000 0.029 0.000 0.865 19 Q CA -0.106 55.709 55.803 0.020 0.000 0.960 19 Q CB 0.505 29.255 28.738 0.019 0.000 1.097 19 Q HN 0.510 nan 8.270 nan 0.000 0.493 20 M N 0.294 119.913 119.600 0.032 0.000 2.662 20 M HA 0.407 4.887 4.480 0.000 0.000 0.310 20 M C -0.190 176.135 176.300 0.042 0.000 1.204 20 M CA -0.546 54.782 55.300 0.047 0.000 0.891 20 M CB 2.262 34.895 32.600 0.054 0.000 1.732 20 M HN -0.015 nan 8.290 nan 0.000 0.467 21 S N 0.514 116.243 115.700 0.048 0.000 2.681 21 S HA 0.462 4.933 4.470 0.000 0.000 0.299 21 S C 0.422 175.049 174.600 0.045 0.000 1.113 21 S CA -0.808 57.414 58.200 0.038 0.000 1.013 21 S CB 1.619 64.836 63.200 0.029 0.000 1.076 21 S HN 0.696 nan 8.310 nan 0.000 0.534 22 L N 0.947 122.191 121.223 0.035 0.000 2.056 22 L HA -0.004 4.336 4.340 0.000 0.000 0.207 22 L C 2.530 179.423 176.870 0.039 0.000 1.078 22 L CA 1.860 56.722 54.840 0.037 0.000 0.749 22 L CB -1.140 40.935 42.059 0.027 0.000 0.901 22 L HN 0.756 nan 8.230 nan 0.000 0.433 23 Q N -0.327 119.488 119.800 0.026 0.000 2.124 23 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 23 Q C 2.205 178.213 176.000 0.013 0.000 0.977 23 Q CA 1.862 57.673 55.803 0.015 0.000 0.850 23 Q CB -0.348 28.392 28.738 0.004 0.000 0.901 23 Q HN 0.694 nan 8.270 nan 0.000 0.429 24 Q N 0.447 120.265 119.800 0.029 0.000 2.050 24 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 24 Q C 2.008 178.086 176.000 0.131 0.000 0.980 24 Q CA 1.301 57.127 55.803 0.039 0.000 0.840 24 Q CB -0.065 28.728 28.738 0.092 0.000 0.898 24 Q HN 0.476 nan 8.270 nan 0.000 0.424 25 E N 0.642 120.940 120.200 0.162 0.000 2.085 25 E HA -0.191 4.159 4.350 0.000 0.000 0.194 25 E C 2.034 178.730 176.600 0.161 0.000 0.994 25 E CA 0.989 57.508 56.400 0.198 0.000 0.801 25 E CB -0.137 29.631 29.700 0.113 0.000 0.743 25 E HN 0.305 nan 8.360 nan 0.000 0.453 26 L N 0.629 121.905 121.223 0.088 0.000 2.083 26 L HA -0.175 4.165 4.340 0.000 0.000 0.209 26 L C 2.530 179.427 176.870 0.045 0.000 1.083 26 L CA 0.811 55.688 54.840 0.061 0.000 0.752 26 L CB -0.399 41.680 42.059 0.034 0.000 0.899 26 L HN 0.096 nan 8.230 nan 0.000 0.433 27 R N -0.517 119.980 120.500 -0.005 0.000 2.081 27 R HA -0.164 4.176 4.340 0.000 0.000 0.235 27 R C 2.163 178.416 176.300 -0.079 0.000 1.131 27 R CA 1.457 57.504 56.100 -0.088 0.000 0.960 27 R CB -0.923 29.252 30.300 -0.208 0.000 0.856 27 R HN 0.338 nan 8.270 nan 0.000 0.436 28 Y N 0.886 121.193 120.300 0.013 0.000 2.145 28 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 28 Y C 2.443 178.413 175.900 0.117 0.000 1.145 28 Y CA 0.808 58.946 58.100 0.064 0.000 1.148 28 Y CB -0.360 38.146 38.460 0.076 0.000 0.981 28 Y HN -0.099 nan 8.280 nan 0.000 0.507 29 I N 0.342 121.053 120.570 0.235 0.000 2.163 29 I HA -0.286 3.884 4.170 0.000 0.000 0.243 29 I C 2.066 178.256 176.117 0.121 0.000 1.085 29 I CA 1.661 63.053 61.300 0.155 0.000 1.347 29 I CB -1.231 36.833 38.000 0.106 0.000 1.044 29 I HN 0.360 nan 8.210 nan 0.000 0.408 30 E N 0.755 121.010 120.200 0.092 0.000 2.077 30 E HA -0.162 4.188 4.350 0.000 0.000 0.193 30 E C 2.347 178.997 176.600 0.083 0.000 0.989 30 E CA 1.352 57.791 56.400 0.065 0.000 0.800 30 E CB -0.146 29.574 29.700 0.033 0.000 0.746 30 E HN 0.496 nan 8.360 nan 0.000 0.452 31 A N 1.097 123.986 122.820 0.115 0.000 1.877 31 A HA -0.168 4.152 4.320 0.000 0.000 0.216 31 A C 2.195 179.901 177.584 0.202 0.000 1.186 31 A CA 1.129 53.267 52.037 0.169 0.000 0.620 31 A CB -0.680 18.454 19.000 0.222 0.000 0.822 31 A HN 0.127 nan 8.150 nan 0.000 0.443 32 L N -0.809 120.551 121.223 0.228 0.000 2.046 32 L HA -0.162 4.178 4.340 0.000 0.000 0.208 32 L C 2.919 179.833 176.870 0.073 0.000 1.077 32 L CA 1.518 56.438 54.840 0.134 0.000 0.747 32 L CB -0.478 41.663 42.059 0.137 0.000 0.896 32 L HN 0.481 nan 8.230 nan 0.000 0.432 33 S N -0.355 115.391 115.700 0.076 0.000 2.356 33 S HA -0.212 4.258 4.470 0.000 0.000 0.223 33 S C 2.150 176.774 174.600 0.039 0.000 1.032 33 S CA 1.329 59.558 58.200 0.049 0.000 1.005 33 S CB -0.150 63.078 63.200 0.047 0.000 0.867 33 S HN 0.441 nan 8.310 nan 0.000 0.449 34 A N 1.116 123.964 122.820 0.047 0.000 1.902 34 A HA -0.005 4.315 4.320 0.000 0.000 0.217 34 A C 2.119 179.720 177.584 0.029 0.000 1.181 34 A CA 1.554 53.614 52.037 0.037 0.000 0.623 34 A CB -0.693 18.332 19.000 0.042 0.000 0.818 34 A HN 0.636 nan 8.150 nan 0.000 0.443 35 I N -1.343 119.247 120.570 0.033 0.000 2.233 35 I HA -0.143 4.027 4.170 0.000 0.000 0.243 35 I C 2.369 178.485 176.117 -0.002 0.000 1.093 35 I CA 0.919 62.226 61.300 0.012 0.000 1.380 35 I CB -0.274 37.728 38.000 0.003 0.000 1.067 35 I HN 0.208 nan 8.210 nan 0.000 0.413 36 V N 1.050 120.963 119.914 -0.002 0.000 2.407 36 V HA -0.271 3.849 4.120 0.000 0.000 0.248 36 V C 2.305 178.400 176.094 0.001 0.000 1.055 36 V CA 2.047 64.344 62.300 -0.006 0.000 1.049 36 V CB -0.344 31.477 31.823 -0.003 0.000 0.662 36 V HN 0.422 nan 8.190 nan 0.000 0.455 37 E N -0.820 119.384 120.200 0.008 0.000 2.110 37 E HA -0.187 4.163 4.350 0.000 0.000 0.193 37 E C 2.204 178.807 176.600 0.005 0.000 0.988 37 E CA 1.743 58.148 56.400 0.008 0.000 0.804 37 E CB -0.252 29.455 29.700 0.012 0.000 0.745 37 E HN 0.578 nan 8.360 nan 0.000 0.458 38 T N 0.098 114.655 114.554 0.005 0.000 2.746 38 T HA -0.129 4.221 4.350 0.000 0.000 0.267 38 T C 1.867 176.566 174.700 -0.001 0.000 1.039 38 T CA 1.258 63.360 62.100 0.003 0.000 1.142 38 T CB -0.515 68.356 68.868 0.004 0.000 0.866 38 T HN 0.377 nan 8.240 nan 0.000 0.444 39 G N 0.714 109.511 108.800 -0.005 0.000 2.418 39 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 39 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 39 G C 1.516 176.413 174.900 -0.005 0.000 1.158 39 G CA 0.577 45.672 45.100 -0.008 0.000 0.771 39 G HN 0.465 nan 8.290 nan 0.000 0.545 40 Q N -0.184 119.614 119.800 -0.003 0.000 2.050 40 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 40 Q C 2.547 178.547 176.000 0.000 0.000 0.980 40 Q CA 1.502 57.304 55.803 -0.001 0.000 0.840 40 Q CB -0.152 28.586 28.738 0.001 0.000 0.898 40 Q HN 0.441 nan 8.270 nan 0.000 0.424 41 K N 0.361 120.761 120.400 0.001 0.000 2.063 41 K HA -0.144 4.177 4.320 0.000 0.000 0.208 41 K C 2.056 178.657 176.600 0.001 0.000 1.048 41 K CA 1.345 57.633 56.287 0.002 0.000 0.928 41 K CB 0.024 32.526 32.500 0.003 0.000 0.713 41 K HN 0.148 nan 8.250 nan 0.000 0.442 42 M N 0.342 119.942 119.600 -0.000 0.000 2.086 42 M HA -0.198 4.282 4.480 0.000 0.000 0.261 42 M C 2.070 178.370 176.300 -0.001 0.000 1.067 42 M CA 1.535 56.835 55.300 -0.001 0.000 1.116 42 M CB -0.263 32.336 32.600 -0.002 0.000 1.348 42 M HN 0.160 nan 8.290 nan 0.000 0.407 43 L N -0.223 120.999 121.223 -0.002 0.000 2.046 43 L HA -0.223 4.117 4.340 0.000 0.000 0.208 43 L C 2.241 179.111 176.870 -0.000 0.000 1.077 43 L CA 1.450 56.289 54.840 -0.001 0.000 0.747 43 L CB -0.654 41.404 42.059 -0.002 0.000 0.896 43 L HN 0.339 nan 8.230 nan 0.000 0.432 44 E N 0.013 120.213 120.200 0.000 0.000 2.153 44 E HA -0.194 4.156 4.350 0.000 0.000 0.194 44 E C 2.050 178.650 176.600 0.001 0.000 0.988 44 E CA 1.089 57.489 56.400 0.001 0.000 0.811 44 E CB -0.141 29.560 29.700 0.001 0.000 0.746 44 E HN 0.495 nan 8.360 nan 0.000 0.466 45 A N -0.010 122.811 122.820 0.001 0.000 2.208 45 A HA 0.257 4.577 4.320 0.000 0.000 0.209 45 A C 1.711 179.296 177.584 0.001 0.000 1.161 45 A CA 0.801 52.839 52.037 0.001 0.000 0.782 45 A CB -0.187 18.813 19.000 0.001 0.000 0.816 45 A HN 0.331 nan 8.150 nan 0.000 0.477 46 G N -0.790 108.010 108.800 0.000 0.000 2.141 46 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 46 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 46 G C -0.135 174.765 174.900 0.000 0.000 0.984 46 G CA 0.167 45.267 45.100 0.000 0.000 0.660 46 G HN 0.448 nan 8.290 nan 0.000 0.525 47 E N 1.035 121.235 120.200 0.000 0.000 2.392 47 E HA 0.428 4.778 4.350 0.000 0.000 0.259 47 E C 1.143 177.743 176.600 -0.001 0.000 1.108 47 E CA 0.477 56.877 56.400 -0.000 0.000 0.916 47 E CB 0.970 30.670 29.700 -0.000 0.000 0.989 47 E HN 0.703 nan 8.360 nan 0.000 0.432 48 S N -0.218 115.482 115.700 -0.000 0.000 2.592 48 S HA 0.303 4.773 4.470 0.000 0.000 0.271 48 S C 1.110 175.709 174.600 -0.002 0.000 1.326 48 S CA -0.164 58.036 58.200 -0.001 0.000 1.024 48 S CB 1.455 64.655 63.200 0.000 0.000 0.921 48 S HN 0.540 nan 8.310 nan 0.000 0.527 49 A N 1.982 124.801 122.820 -0.002 0.000 1.908 49 A HA -0.074 4.246 4.320 0.000 0.000 0.218 49 A C 2.010 179.591 177.584 -0.005 0.000 1.181 49 A CA 1.665 53.700 52.037 -0.004 0.000 0.627 49 A CB -1.008 17.990 19.000 -0.003 0.000 0.818 49 A HN 0.975 nan 8.150 nan 0.000 0.445 50 L N 0.039 121.261 121.223 -0.003 0.000 2.017 50 L HA -0.170 4.170 4.340 0.000 0.000 0.208 50 L C 1.651 178.519 176.870 -0.002 0.000 1.073 50 L CA 2.562 57.401 54.840 -0.002 0.000 0.745 50 L CB -0.658 41.402 42.059 0.001 0.000 0.894 50 L HN 0.333 nan 8.230 nan 0.000 0.432 51 D N -1.025 119.375 120.400 -0.001 0.000 2.178 51 D HA -0.131 4.510 4.640 0.000 0.000 0.202 51 D C 2.335 178.633 176.300 -0.004 0.000 0.974 51 D CA 1.393 55.392 54.000 -0.001 0.000 0.841 51 D CB -0.075 40.725 40.800 0.001 0.000 0.953 51 D HN 0.277 nan 8.370 nan 0.000 0.478 52 V N 1.197 121.107 119.914 -0.006 0.000 2.307 52 V HA -0.204 3.916 4.120 0.000 0.000 0.245 52 V C 2.756 178.840 176.094 -0.017 0.000 1.045 52 V CA 1.697 63.991 62.300 -0.010 0.000 1.024 52 V CB -0.529 31.288 31.823 -0.009 0.000 0.651 52 V HN 0.170 nan 8.190 nan 0.000 0.449 53 V N -2.321 117.583 119.914 -0.018 0.000 2.515 53 V HA -0.189 3.931 4.120 0.000 0.000 0.250 53 V C 2.170 178.247 176.094 -0.029 0.000 1.058 53 V CA 2.412 64.695 62.300 -0.028 0.000 1.064 53 V CB -1.366 30.441 31.823 -0.026 0.000 0.675 53 V HN 0.534 nan 8.190 nan 0.000 0.461 54 T N 0.735 115.279 114.554 -0.017 0.000 2.737 54 T HA -0.158 4.192 4.350 0.000 0.000 0.265 54 T C 1.835 176.527 174.700 -0.012 0.000 1.038 54 T CA 2.141 64.234 62.100 -0.012 0.000 1.144 54 T CB -0.276 68.591 68.868 -0.002 0.000 0.866 54 T HN 0.682 nan 8.240 nan 0.000 0.434 55 E N 1.588 121.782 120.200 -0.010 0.000 2.072 55 E HA 0.021 4.371 4.350 0.000 0.000 0.191 55 E C 2.214 178.805 176.600 -0.016 0.000 0.985 55 E CA 1.323 57.718 56.400 -0.008 0.000 0.801 55 E CB -0.606 29.091 29.700 -0.004 0.000 0.750 55 E HN 0.397 nan 8.360 nan 0.000 0.452 56 A N 0.152 122.956 122.820 -0.028 0.000 1.883 56 A HA -0.154 4.166 4.320 0.000 0.000 0.217 56 A C 2.510 180.057 177.584 -0.062 0.000 1.186 56 A CA 1.819 53.829 52.037 -0.045 0.000 0.624 56 A CB -0.827 18.138 19.000 -0.058 0.000 0.822 56 A HN 0.212 nan 8.150 nan 0.000 0.444 57 V N -0.149 119.726 119.914 -0.065 0.000 2.453 57 V HA -0.191 3.929 4.120 0.000 0.000 0.247 57 V C 2.604 178.675 176.094 -0.038 0.000 1.048 57 V CA 1.986 64.240 62.300 -0.076 0.000 1.049 57 V CB -0.788 30.988 31.823 -0.077 0.000 0.672 57 V HN 0.634 nan 8.190 nan 0.000 0.457 58 R N -0.049 120.440 120.500 -0.017 0.000 2.091 58 R HA -0.154 4.186 4.340 0.000 0.000 0.238 58 R C 2.268 178.577 176.300 0.015 0.000 1.136 58 R CA 1.668 57.772 56.100 0.005 0.000 0.959 58 R CB -0.286 30.021 30.300 0.011 0.000 0.856 58 R HN 0.441 nan 8.270 nan 0.000 0.437 59 L N 0.556 121.784 121.223 0.008 0.000 2.083 59 L HA -0.184 4.156 4.340 0.000 0.000 0.209 59 L C 2.410 179.310 176.870 0.049 0.000 1.083 59 L CA 1.029 55.885 54.840 0.026 0.000 0.752 59 L CB -0.299 41.771 42.059 0.018 0.000 0.899 59 L HN 0.243 nan 8.230 nan 0.000 0.433 60 L N -0.681 120.549 121.223 0.011 0.000 2.093 60 L HA -0.188 4.152 4.340 0.000 0.000 0.208 60 L C 2.502 179.432 176.870 0.100 0.000 1.085 60 L CA 1.146 56.001 54.840 0.025 0.000 0.755 60 L CB -0.427 41.539 42.059 -0.156 0.000 0.904 60 L HN 0.257 nan 8.230 nan 0.000 0.435 61 E N -0.419 119.810 120.200 0.048 0.000 2.031 61 E HA -0.133 4.217 4.350 0.000 0.000 0.193 61 E C 0.837 177.489 176.600 0.087 0.000 0.994 61 E CA 0.624 57.058 56.400 0.058 0.000 0.800 61 E CB 0.086 29.806 29.700 0.034 0.000 0.752 61 E HN 0.366 nan 8.360 nan 0.000 0.447 65 L N -0.815 120.252 121.223 -0.260 0.000 2.191 65 L HA 0.043 4.383 4.340 0.000 0.000 0.212 65 L C 0.164 176.760 176.870 -0.456 0.000 1.103 65 L CA 1.082 55.624 54.840 -0.496 0.000 0.769 65 L CB -0.317 41.177 42.059 -0.942 0.000 0.908 65 L HN -0.045 nan 8.230 nan 0.000 0.438 66 F N -0.960 119.050 119.950 0.099 0.000 2.480 66 F HA 0.243 4.770 4.527 0.000 0.000 0.329 66 F C 0.660 176.489 175.800 0.049 0.000 1.091 66 F CA -1.525 56.532 58.000 0.096 0.000 0.972 66 F CB 0.501 39.548 39.000 0.078 0.000 1.150 66 F HN -0.227 nan 8.300 nan 0.000 0.467 67 N N 2.529 121.370 118.700 0.235 0.000 2.819 67 N HA 0.471 5.211 4.740 0.000 0.000 0.284 67 N C -1.250 174.301 175.510 0.068 0.000 1.196 67 N CA 0.175 53.294 53.050 0.115 0.000 1.114 67 N CB -0.250 38.299 38.487 0.104 0.000 1.437 67 N HN 0.752 nan 8.380 nan 0.000 0.518 68 A N 0.768 123.610 122.820 0.036 0.000 2.583 68 A HA 0.616 4.936 4.320 0.000 0.000 0.298 68 A C 0.700 178.258 177.584 -0.044 0.000 1.055 68 A CA -0.350 51.673 52.037 -0.024 0.000 0.714 68 A CB 0.391 19.392 19.000 0.000 0.000 1.277 68 A HN 0.851 nan 8.150 nan 0.000 0.406 69 G N 1.250 109.964 108.800 -0.143 0.000 2.634 69 G HA2 -0.116 3.844 3.960 0.000 0.000 0.309 69 G HA3 -0.116 3.844 3.960 0.000 0.000 0.309 69 G C 0.313 175.251 174.900 0.062 0.000 1.265 69 G CA 0.267 45.316 45.100 -0.085 0.000 0.998 69 G HN 1.596 nan 8.290 nan 0.000 0.551 70 I N 2.882 123.582 120.570 0.215 0.000 2.741 70 I HA 0.319 4.489 4.170 0.000 0.000 0.288 70 I C 1.825 177.973 176.117 0.050 0.000 1.192 70 I CA 2.134 63.525 61.300 0.152 0.000 1.426 70 I CB -0.560 37.488 38.000 0.081 0.000 1.367 70 I HN 2.181 nan 8.210 nan 0.000 0.563 71 G N 4.544 113.343 108.800 -0.002 0.000 2.159 71 G HA2 -0.110 3.850 3.960 0.000 0.000 0.227 71 G HA3 -0.110 3.850 3.960 0.000 0.000 0.227 71 G C 0.488 175.366 174.900 -0.036 0.000 0.986 71 G CA -0.022 45.075 45.100 -0.006 0.000 0.651 71 G HN 1.041 nan 8.290 nan 0.000 0.523 72 A N 0.078 122.808 122.820 -0.149 0.000 2.483 72 A HA 0.653 4.973 4.320 0.000 0.000 0.238 72 A C 1.357 178.892 177.584 -0.081 0.000 1.070 72 A CA 0.443 52.382 52.037 -0.164 0.000 0.770 72 A CB 0.297 19.092 19.000 -0.342 0.000 1.008 72 A HN 1.936 nan 8.150 nan 0.000 0.497 73 V N -0.539 119.390 119.914 0.025 0.000 3.376 73 V HA 0.522 4.642 4.120 0.000 0.000 0.303 73 V C -0.023 176.134 176.094 0.106 0.000 1.100 73 V CA -0.355 62.014 62.300 0.115 0.000 1.126 73 V CB -0.112 31.785 31.823 0.123 0.000 1.085 73 V HN 0.532 nan 8.190 nan 0.000 0.480 74 F N 0.941 120.980 119.950 0.149 0.000 2.422 74 F HA 0.583 5.110 4.527 0.000 0.000 0.333 74 F C 1.145 176.948 175.800 0.004 0.000 1.095 74 F CA 0.019 58.032 58.000 0.022 0.000 1.038 74 F CB 1.763 40.773 39.000 0.016 0.000 1.156 74 F HN 0.932 nan 8.300 nan 0.000 0.483 75 T N -0.780 113.865 114.554 0.150 0.000 2.732 75 T HA 0.182 4.532 4.350 0.000 0.000 0.287 75 T C 1.490 176.245 174.700 0.091 0.000 0.993 75 T CA -0.604 61.552 62.100 0.094 0.000 0.966 75 T CB 0.761 69.662 68.868 0.054 0.000 1.047 75 T HN 0.732 nan 8.240 nan 0.000 0.527 76 R N 0.052 120.584 120.500 0.053 0.000 2.139 76 R HA -0.144 4.196 4.340 0.000 0.000 0.243 76 R C 0.446 176.766 176.300 0.033 0.000 1.145 76 R CA 1.917 58.037 56.100 0.033 0.000 0.976 76 R CB -0.517 29.797 30.300 0.022 0.000 0.866 76 R HN 0.651 nan 8.270 nan 0.000 0.449 77 D N 0.637 121.064 120.400 0.046 0.000 2.342 77 D HA 0.023 4.663 4.640 0.000 0.000 0.221 77 D C -0.394 175.947 176.300 0.068 0.000 1.101 77 D CA 0.238 54.266 54.000 0.047 0.000 0.837 77 D CB 0.213 41.039 40.800 0.043 0.000 0.938 77 D HN 0.277 nan 8.370 nan 0.000 0.508 78 E N -0.196 120.063 120.200 0.099 0.000 2.513 78 E HA -0.166 4.184 4.350 0.000 0.000 0.257 78 E C 0.013 176.742 176.600 0.214 0.000 1.098 78 E CA 0.631 57.136 56.400 0.175 0.000 0.752 78 E CB -2.242 27.522 29.700 0.106 0.000 1.324 78 E HN 0.419 nan 8.360 nan 0.000 0.403 79 T N -2.504 112.110 114.554 0.099 0.000 2.883 79 T HA 0.563 4.913 4.350 0.000 0.000 0.284 79 T C -0.268 174.266 174.700 -0.277 0.000 1.041 79 T CA -0.948 61.121 62.100 -0.052 0.000 1.007 79 T CB 2.060 70.939 68.868 0.018 0.000 1.220 79 T HN 0.177 nan 8.240 nan 0.000 0.552 80 H N 0.431 119.503 119.070 0.004 0.000 2.489 80 H HA 0.524 5.080 4.556 0.000 0.000 0.343 80 H C -0.764 174.504 175.328 -0.099 0.000 1.086 80 H CA -0.546 55.438 56.048 -0.107 0.000 1.198 80 H CB 1.597 31.258 29.762 -0.168 0.000 1.490 80 H HN 0.702 nan 8.280 nan 0.000 0.504 81 E N 3.544 123.746 120.200 0.004 0.000 2.216 81 E HA 0.367 4.717 4.350 0.000 0.000 0.260 81 E C -0.539 176.015 176.600 -0.077 0.000 0.880 81 E CA -0.449 55.934 56.400 -0.028 0.000 0.765 81 E CB 2.102 31.799 29.700 -0.004 0.000 1.174 81 E HN 0.337 nan 8.360 nan 0.000 0.417 82 L N 2.865 124.012 121.223 -0.127 0.000 2.334 82 L HA 0.583 4.923 4.340 0.000 0.000 0.273 82 L C -0.326 176.488 176.870 -0.093 0.000 1.013 82 L CA -0.925 53.818 54.840 -0.162 0.000 0.816 82 L CB 1.350 43.226 42.059 -0.305 0.000 1.278 82 L HN 0.424 nan 8.230 nan 0.000 0.431 83 D N 1.579 121.934 120.400 -0.075 0.000 2.732 83 D HA 0.771 5.411 4.640 0.000 0.000 0.229 83 D C -0.985 175.292 176.300 -0.039 0.000 1.152 83 D CA -0.354 53.619 54.000 -0.045 0.000 0.854 83 D CB 2.836 43.618 40.800 -0.030 0.000 1.590 83 D HN 0.622 nan 8.370 nan 0.000 0.468 84 A N -0.006 122.798 122.820 -0.026 0.000 2.612 84 A HA 0.670 4.990 4.320 0.000 0.000 0.293 84 A C -1.622 175.955 177.584 -0.012 0.000 1.075 84 A CA -0.637 51.388 52.037 -0.020 0.000 0.680 84 A CB 1.866 20.853 19.000 -0.022 0.000 1.279 84 A HN 0.678 nan 8.150 nan 0.000 0.411 85 C N 0.432 119.726 119.300 -0.009 0.000 3.086 85 C HA 0.876 5.336 4.460 0.000 0.000 0.311 85 C C -1.375 173.612 174.990 -0.005 0.000 1.260 85 C CA -0.098 58.916 59.018 -0.006 0.000 1.426 85 C CB 1.102 28.839 27.740 -0.005 0.000 1.826 85 C HN 1.743 nan 8.230 nan 0.000 0.474 86 V N 6.404 126.317 119.914 -0.002 0.000 2.888 86 V HA 0.791 4.911 4.120 0.000 0.000 0.309 86 V C -1.071 175.023 176.094 0.000 0.000 1.114 86 V CA -0.393 61.906 62.300 -0.001 0.000 0.940 86 V CB 1.993 33.817 31.823 0.001 0.000 1.021 86 V HN 1.042 nan 8.190 nan 0.000 0.426 87 M N 4.879 124.478 119.600 -0.000 0.000 2.386 87 M HA 0.543 5.023 4.480 0.000 0.000 0.293 87 M C -1.941 174.359 176.300 0.000 0.000 1.120 87 M CA -0.489 54.811 55.300 0.000 0.000 0.909 87 M CB 1.913 34.513 32.600 -0.000 0.000 1.661 87 M HN 0.770 nan 8.290 nan 0.000 0.452 88 D N 2.871 123.272 120.400 0.001 0.000 2.373 88 D HA 0.352 4.992 4.640 0.000 0.000 0.227 88 D C 0.950 177.250 176.300 0.001 0.000 1.091 88 D CA 0.070 54.070 54.000 0.001 0.000 0.840 88 D CB 1.635 42.436 40.800 0.003 0.000 1.060 88 D HN 0.841 nan 8.370 nan 0.000 0.502 89 G N 3.875 112.675 108.800 -0.000 0.000 2.509 89 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 89 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 89 G C 1.393 176.293 174.900 -0.000 0.000 1.124 89 G CA 0.222 45.322 45.100 -0.000 0.000 0.776 89 G HN 0.482 nan 8.290 nan 0.000 0.547 90 N N 0.631 119.332 118.700 0.000 0.000 2.251 90 N HA -0.088 4.652 4.740 0.000 0.000 0.181 90 N C 2.295 177.805 175.510 0.000 0.000 1.019 90 N CA 1.979 55.029 53.050 0.000 0.000 0.862 90 N CB -0.153 38.334 38.487 0.001 0.000 0.992 90 N HN 0.254 nan 8.380 nan 0.000 0.429 91 T N -2.427 112.128 114.554 0.001 0.000 3.022 91 T HA 0.238 4.588 4.350 0.000 0.000 0.250 91 T C 0.986 175.686 174.700 0.000 0.000 1.060 91 T CA 0.079 62.179 62.100 0.001 0.000 1.013 91 T CB -0.083 68.786 68.868 0.001 0.000 0.982 91 T HN 0.187 nan 8.240 nan 0.000 0.508 92 L N -0.597 120.626 121.223 0.000 0.000 4.429 92 L HA -0.194 4.146 4.340 0.000 0.000 0.422 92 L C 0.190 177.060 176.870 0.000 0.000 1.149 92 L CA 0.572 55.412 54.840 -0.000 0.000 0.972 92 L CB -1.822 40.237 42.059 -0.001 0.000 2.059 92 L HN 0.363 nan 8.230 nan 0.000 0.870 93 K N 0.609 121.009 120.400 0.001 0.000 2.202 93 K HA 0.701 5.021 4.320 0.000 0.000 0.264 93 K C 0.335 176.937 176.600 0.002 0.000 1.010 93 K CA 0.478 56.766 56.287 0.001 0.000 0.940 93 K CB 1.394 33.895 32.500 0.002 0.000 0.983 93 K HN 0.246 nan 8.250 nan 0.000 0.475 94 A N 0.598 123.418 122.820 0.001 0.000 2.587 94 A HA 0.774 5.094 4.320 0.000 0.000 0.293 94 A C -0.977 176.608 177.584 0.001 0.000 1.087 94 A CA -0.594 51.443 52.037 0.001 0.000 0.692 94 A CB 2.119 21.118 19.000 -0.001 0.000 1.291 94 A HN 0.704 nan 8.150 nan 0.000 0.407 95 G N -0.769 108.033 108.800 0.003 0.000 2.682 95 G HA2 0.848 4.808 3.960 0.000 0.000 0.300 95 G HA3 0.848 4.808 3.960 0.000 0.000 0.300 95 G C -0.832 174.067 174.900 -0.001 0.000 1.391 95 G CA 0.153 45.254 45.100 0.003 0.000 0.990 95 G HN 1.969 nan 8.290 nan 0.000 0.501 96 A N 0.287 123.101 122.820 -0.009 0.000 2.574 96 A HA 0.876 5.196 4.320 0.000 0.000 0.297 96 A C -0.734 176.839 177.584 -0.017 0.000 1.062 96 A CA -0.311 51.718 52.037 -0.012 0.000 0.686 96 A CB 1.716 20.706 19.000 -0.017 0.000 1.285 96 A HN 2.206 nan 8.150 nan 0.000 0.403 97 V N -1.420 118.487 119.914 -0.012 0.000 2.735 97 V HA 1.016 5.136 4.120 0.000 0.000 0.310 97 V C -0.107 175.976 176.094 -0.020 0.000 1.061 97 V CA -0.286 62.005 62.300 -0.014 0.000 0.913 97 V CB 1.178 33.002 31.823 0.002 0.000 1.005 97 V HN 2.266 nan 8.190 nan 0.000 0.428 98 A N 2.157 124.964 122.820 -0.021 0.000 2.475 98 A HA 0.900 5.220 4.320 0.000 0.000 0.301 98 A C 0.719 178.294 177.584 -0.015 0.000 1.059 98 A CA -0.247 51.778 52.037 -0.021 0.000 0.710 98 A CB 1.362 20.350 19.000 -0.020 0.000 1.288 98 A HN 2.781 nan 8.150 nan 0.000 0.408 99 G N 0.055 108.845 108.800 -0.016 0.000 2.198 99 G HA2 0.077 4.037 3.960 0.000 0.000 0.257 99 G HA3 0.077 4.037 3.960 0.000 0.000 0.257 99 G C 0.286 175.191 174.900 0.009 0.000 1.042 99 G CA 0.571 45.669 45.100 -0.004 0.000 0.791 99 G HN 2.206 nan 8.290 nan 0.000 0.502 100 V N -3.020 116.891 119.914 -0.005 0.000 2.539 100 V HA 0.907 5.027 4.120 0.000 0.000 0.292 100 V C 0.685 176.780 176.094 0.001 0.000 1.045 100 V CA 0.351 62.665 62.300 0.023 0.000 0.945 100 V CB 1.829 33.665 31.823 0.022 0.000 0.993 100 V HN 0.390 nan 8.190 nan 0.000 0.464 101 S N 1.238 116.971 115.700 0.055 0.000 2.679 101 S HA 0.256 4.726 4.470 0.000 0.000 0.258 101 S C 0.571 175.124 174.600 -0.079 0.000 1.068 101 S CA 0.117 58.294 58.200 -0.039 0.000 1.115 101 S CB -0.023 63.088 63.200 -0.147 0.000 1.078 101 S HN 1.017 nan 8.310 nan 0.000 0.603 102 H N 0.589 119.833 119.070 0.290 0.000 2.567 102 H HA 0.493 5.049 4.556 0.000 0.000 0.267 102 H C -0.639 174.908 175.328 0.364 0.000 1.148 102 H CA -0.116 56.132 56.048 0.332 0.000 1.031 102 H CB 0.386 30.372 29.762 0.373 0.000 1.691 102 H HN 0.128 nan 8.280 nan 0.000 0.588 103 L N 0.627 122.088 121.223 0.397 0.000 2.356 103 L HA 0.398 4.738 4.340 0.000 0.000 0.277 103 L C 1.426 178.517 176.870 0.370 0.000 0.996 103 L CA -0.551 54.482 54.840 0.322 0.000 0.822 103 L CB 2.423 44.598 42.059 0.193 0.000 1.256 103 L HN 0.174 nan 8.230 nan 0.000 0.413 104 R N 2.215 122.889 120.500 0.290 0.000 2.081 104 R HA -0.053 4.287 4.340 0.000 0.000 0.235 104 R C -0.115 176.355 176.300 0.284 0.000 1.131 104 R CA 1.407 57.689 56.100 0.303 0.000 0.960 104 R CB 0.191 30.569 30.300 0.130 0.000 0.856 104 R HN 0.667 nan 8.270 nan 0.000 0.436 105 N N -0.021 118.776 118.700 0.162 0.000 2.746 105 N HA 0.184 4.924 4.740 0.000 0.000 0.250 105 N C -2.348 173.197 175.510 0.059 0.000 1.146 105 N CA -1.342 51.764 53.050 0.094 0.000 0.828 105 N CB 2.078 40.608 38.487 0.072 0.000 1.158 105 N HN -0.041 nan 8.380 nan 0.000 0.519 106 P HA -0.238 nan 4.420 nan 0.000 0.217 106 P C 1.525 178.831 177.300 0.011 0.000 1.151 106 P CA 0.714 63.816 63.100 0.003 0.000 0.849 106 P CB 0.443 32.115 31.700 -0.047 0.000 0.787 107 V N -0.734 119.184 119.914 0.005 0.000 2.407 107 V HA -0.207 3.913 4.120 0.000 0.000 0.248 107 V C 2.087 178.194 176.094 0.021 0.000 1.055 107 V CA 1.626 63.930 62.300 0.005 0.000 1.049 107 V CB -0.987 30.832 31.823 -0.008 0.000 0.662 107 V HN 0.011 nan 8.190 nan 0.000 0.455 108 L N -0.051 121.190 121.223 0.030 0.000 2.093 108 L HA -0.043 4.297 4.340 0.000 0.000 0.208 108 L C 2.782 179.685 176.870 0.054 0.000 1.085 108 L CA 1.406 56.269 54.840 0.039 0.000 0.755 108 L CB -0.941 41.143 42.059 0.041 0.000 0.904 108 L HN 0.405 nan 8.230 nan 0.000 0.435 109 A N 0.379 123.235 122.820 0.061 0.000 1.902 109 A HA -0.156 4.164 4.320 0.000 0.000 0.217 109 A C 2.567 180.210 177.584 0.099 0.000 1.181 109 A CA 1.720 53.807 52.037 0.085 0.000 0.623 109 A CB -0.614 18.429 19.000 0.072 0.000 0.818 109 A HN 0.388 nan 8.150 nan 0.000 0.443 110 A N -0.227 122.628 122.820 0.059 0.000 1.902 110 A HA -0.161 4.159 4.320 0.000 0.000 0.217 110 A C 2.199 179.815 177.584 0.053 0.000 1.181 110 A CA 1.997 54.061 52.037 0.044 0.000 0.623 110 A CB -0.444 18.567 19.000 0.019 0.000 0.818 110 A HN 0.506 nan 8.150 nan 0.000 0.443 111 R N -0.857 119.673 120.500 0.051 0.000 2.096 111 R HA -0.079 4.261 4.340 0.000 0.000 0.235 111 R C 1.897 178.244 176.300 0.079 0.000 1.127 111 R CA 1.419 57.549 56.100 0.049 0.000 0.968 111 R CB -0.547 29.774 30.300 0.036 0.000 0.861 111 R HN 0.414 nan 8.270 nan 0.000 0.440 112 L N -0.193 121.098 121.223 0.113 0.000 2.046 112 L HA -0.109 4.231 4.340 0.000 0.000 0.208 112 L C 1.970 179.025 176.870 0.308 0.000 1.077 112 L CA 1.493 56.437 54.840 0.174 0.000 0.747 112 L CB -0.387 41.759 42.059 0.145 0.000 0.896 112 L HN 0.056 nan 8.230 nan 0.000 0.432 113 V N -0.549 119.525 119.914 0.267 0.000 2.343 113 V HA -0.364 3.756 4.120 0.000 0.000 0.247 113 V C 2.554 178.669 176.094 0.036 0.000 1.051 113 V CA 2.242 64.588 62.300 0.078 0.000 1.036 113 V CB -0.551 31.247 31.823 -0.042 0.000 0.654 113 V HN 0.591 nan 8.190 nan 0.000 0.451 114 M N -0.286 119.342 119.600 0.048 0.000 2.086 114 M HA -0.219 4.261 4.480 0.000 0.000 0.261 114 M C 2.111 178.432 176.300 0.036 0.000 1.067 114 M CA 2.066 57.382 55.300 0.027 0.000 1.116 114 M CB -0.108 32.507 32.600 0.025 0.000 1.348 114 M HN 0.356 nan 8.290 nan 0.000 0.407 115 E N -0.885 119.352 120.200 0.062 0.000 2.250 115 E HA -0.075 4.275 4.350 0.000 0.000 0.192 115 E C 0.975 177.618 176.600 0.071 0.000 0.986 115 E CA 0.634 57.067 56.400 0.055 0.000 0.849 115 E CB 0.289 30.018 29.700 0.049 0.000 0.797 115 E HN 0.650 nan 8.360 nan 0.000 0.482 116 Q N 0.282 120.164 119.800 0.137 0.000 2.135 116 Q HA 0.147 4.487 4.340 0.000 0.000 0.231 116 Q C -0.381 175.774 176.000 0.259 0.000 0.817 116 Q CA -0.202 55.702 55.803 0.170 0.000 1.073 116 Q CB 1.451 30.275 28.738 0.143 0.000 1.176 116 Q HN 0.017 nan 8.270 nan 0.000 0.478 117 S N -0.749 115.021 115.700 0.115 0.000 2.651 117 S HA 0.573 5.043 4.470 0.000 0.000 0.279 117 S C -2.612 171.880 174.600 -0.180 0.000 1.148 117 S CA -1.181 56.977 58.200 -0.071 0.000 0.837 117 S CB 1.739 64.720 63.200 -0.366 0.000 1.138 117 S HN -0.154 nan 8.310 nan 0.000 0.478 118 P HA 0.351 nan 4.420 nan 0.000 0.261 118 P C -0.505 176.611 177.300 -0.306 0.000 1.352 118 P CA 0.261 63.158 63.100 -0.340 0.000 0.891 118 P CB -0.250 31.211 31.700 -0.399 0.000 1.383 119 H N -1.501 117.504 119.070 -0.109 0.000 2.676 119 H HA 0.308 4.864 4.556 0.000 0.000 0.352 119 H C 1.051 176.316 175.328 -0.106 0.000 1.193 119 H CA -0.794 55.183 56.048 -0.119 0.000 1.243 119 H CB 1.704 31.360 29.762 -0.176 0.000 1.751 119 H HN -0.380 nan 8.280 nan 0.000 0.567 120 V N 0.182 120.130 119.914 0.058 0.000 2.922 120 V HA 0.135 4.255 4.120 0.000 0.000 0.242 120 V C 0.727 176.807 176.094 -0.023 0.000 1.094 120 V CA 0.809 63.111 62.300 0.004 0.000 1.106 120 V CB 0.295 32.118 31.823 -0.001 0.000 0.799 120 V HN 0.555 nan 8.190 nan 0.000 0.474 121 M N 0.670 120.243 119.600 -0.044 0.000 2.327 121 M HA 0.597 5.077 4.480 0.000 0.000 0.298 121 M C -1.844 174.393 176.300 -0.105 0.000 1.065 121 M CA -0.237 55.024 55.300 -0.065 0.000 0.916 121 M CB 1.980 34.546 32.600 -0.058 0.000 1.630 121 M HN 0.054 nan 8.290 nan 0.000 0.442 122 M N 6.457 125.999 119.600 -0.097 0.000 2.457 122 M HA 0.596 5.076 4.480 0.000 0.000 0.300 122 M C -0.864 175.397 176.300 -0.064 0.000 1.141 122 M CA -0.559 54.676 55.300 -0.109 0.000 0.901 122 M CB 2.052 34.562 32.600 -0.149 0.000 1.687 122 M HN 0.816 nan 8.290 nan 0.000 0.449 123 I N -1.610 118.927 120.570 -0.055 0.000 2.892 123 I HA 0.976 5.146 4.170 0.000 0.000 0.306 123 I C 0.655 176.763 176.117 -0.015 0.000 1.078 123 I CA -0.456 60.826 61.300 -0.031 0.000 1.032 123 I CB 1.972 39.954 38.000 -0.031 0.000 1.229 123 I HN 0.830 nan 8.210 nan 0.000 0.435 124 G N 3.116 111.917 108.800 0.001 0.000 2.594 124 G HA2 -0.364 3.596 3.960 0.000 0.000 0.297 124 G HA3 -0.364 3.596 3.960 0.000 0.000 0.297 124 G C 0.603 175.518 174.900 0.026 0.000 1.273 124 G CA 0.980 46.093 45.100 0.023 0.000 0.974 124 G HN 1.054 nan 8.290 nan 0.000 0.552 125 E N 0.509 120.731 120.200 0.038 0.000 2.153 125 E HA -0.025 4.325 4.350 0.000 0.000 0.194 125 E C 2.681 179.282 176.600 0.001 0.000 0.988 125 E CA 1.580 58.001 56.400 0.034 0.000 0.811 125 E CB -0.850 28.881 29.700 0.051 0.000 0.746 125 E HN 0.714 nan 8.360 nan 0.000 0.466 126 G N 0.737 109.541 108.800 0.006 0.000 2.418 126 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 126 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 126 G C 1.628 176.537 174.900 0.017 0.000 1.158 126 G CA 0.881 45.987 45.100 0.011 0.000 0.771 126 G HN 0.400 nan 8.290 nan 0.000 0.545 127 A N 0.916 123.733 122.820 -0.005 0.000 1.877 127 A HA -0.036 4.284 4.320 0.000 0.000 0.216 127 A C 2.161 179.727 177.584 -0.030 0.000 1.186 127 A CA 1.987 54.034 52.037 0.017 0.000 0.620 127 A CB -0.444 18.553 19.000 -0.005 0.000 0.822 127 A HN 0.458 nan 8.150 nan 0.000 0.443 128 E N -0.095 120.002 120.200 -0.173 0.000 2.058 128 E HA -0.197 4.153 4.350 0.000 0.000 0.194 128 E C 1.865 177.913 176.600 -0.921 0.000 0.997 128 E CA 1.252 57.303 56.400 -0.581 0.000 0.801 128 E CB -0.231 29.229 29.700 -0.401 0.000 0.746 128 E HN 0.537 nan 8.360 nan 0.000 0.450 129 N N 0.519 118.999 118.700 -0.366 0.000 2.166 129 N HA -0.169 4.571 4.740 0.000 0.000 0.186 129 N C 1.628 177.110 175.510 -0.047 0.000 1.019 129 N CA 0.855 53.834 53.050 -0.118 0.000 0.856 129 N CB -0.425 38.086 38.487 0.039 0.000 0.993 129 N HN 0.148 nan 8.380 nan 0.000 0.426 130 F N 1.630 121.501 119.950 -0.132 0.000 2.102 130 F HA -0.097 4.430 4.527 0.000 0.000 0.298 130 F C 2.160 177.918 175.800 -0.070 0.000 1.105 130 F CA 1.518 59.479 58.000 -0.065 0.000 1.239 130 F CB -0.506 38.468 39.000 -0.043 0.000 0.991 130 F HN 0.029 nan 8.300 nan 0.000 0.474 131 A N 0.373 123.005 122.820 -0.315 0.000 1.877 131 A HA -0.123 4.197 4.320 0.000 0.000 0.216 131 A C 2.067 179.549 177.584 -0.170 0.000 1.186 131 A CA 1.665 53.489 52.037 -0.356 0.000 0.620 131 A CB -1.476 17.416 19.000 -0.180 0.000 0.822 131 A HN 0.429 nan 8.150 nan 0.000 0.443 132 F N 0.346 120.244 119.950 -0.086 0.000 2.161 132 F HA -0.094 4.433 4.527 0.000 0.000 0.300 132 F C 2.798 178.540 175.800 -0.097 0.000 1.089 132 F CA 0.338 58.299 58.000 -0.065 0.000 1.282 132 F CB -1.284 37.700 39.000 -0.027 0.000 1.010 132 F HN 0.269 nan 8.300 nan 0.000 0.485 133 A N -0.188 122.658 122.820 0.042 0.000 2.019 133 A HA -0.153 4.167 4.320 0.000 0.000 0.219 133 A C 2.100 179.626 177.584 -0.096 0.000 1.164 133 A CA 1.211 53.233 52.037 -0.024 0.000 0.644 133 A CB -0.588 18.391 19.000 -0.035 0.000 0.805 133 A HN 0.247 nan 8.150 nan 0.000 0.449 134 R N -1.443 118.931 120.500 -0.209 0.000 2.320 134 R HA 0.279 4.619 4.340 0.000 0.000 0.211 134 R C 1.194 177.433 176.300 -0.103 0.000 0.931 134 R CA 0.816 56.788 56.100 -0.213 0.000 1.071 134 R CB 0.006 30.060 30.300 -0.410 0.000 1.025 134 R HN 0.684 nan 8.270 nan 0.000 0.495 135 G N 0.092 108.868 108.800 -0.041 0.000 2.175 135 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 135 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 135 G C 0.172 175.088 174.900 0.027 0.000 0.982 135 G CA 0.035 45.133 45.100 -0.004 0.000 0.641 135 G HN 0.326 nan 8.290 nan 0.000 0.527 136 M N 1.526 121.160 119.600 0.055 0.000 2.228 136 M HA 0.443 4.923 4.480 0.000 0.000 0.351 136 M C 0.695 177.106 176.300 0.185 0.000 1.233 136 M CA -0.119 55.245 55.300 0.106 0.000 1.129 136 M CB 0.511 33.172 32.600 0.102 0.000 1.604 136 M HN 0.301 nan 8.290 nan 0.000 0.457 137 E N 4.176 124.447 120.200 0.118 0.000 2.373 137 E HA 0.080 4.430 4.350 0.000 0.000 0.267 137 E C -0.648 176.007 176.600 0.092 0.000 1.032 137 E CA -0.355 56.076 56.400 0.052 0.000 0.889 137 E CB 0.776 30.489 29.700 0.022 0.000 0.984 137 E HN 0.620 nan 8.360 nan 0.000 0.425 138 R N 3.520 123.929 120.500 -0.152 0.000 2.357 138 R HA 0.250 4.590 4.340 0.000 0.000 0.296 138 R C -0.597 175.693 176.300 -0.016 0.000 1.052 138 R CA -0.496 55.497 56.100 -0.178 0.000 0.988 138 R CB 0.724 30.592 30.300 -0.720 0.000 1.025 138 R HN 0.400 nan 8.270 nan 0.000 0.469 139 V N 0.790 120.772 119.914 0.112 0.000 2.919 139 V HA 0.472 4.592 4.120 0.000 0.000 0.316 139 V C -0.010 176.137 176.094 0.088 0.000 1.077 139 V CA -1.017 61.306 62.300 0.039 0.000 0.977 139 V CB 1.686 33.485 31.823 -0.040 0.000 1.039 139 V HN 0.809 nan 8.190 nan 0.000 0.441 140 S N 2.960 118.664 115.700 0.006 0.000 2.549 140 S HA 0.310 4.780 4.470 0.000 0.000 0.283 140 S C -0.866 173.709 174.600 -0.042 0.000 1.320 140 S CA -0.493 57.727 58.200 0.034 0.000 1.058 140 S CB 0.863 64.054 63.200 -0.014 0.000 0.882 140 S HN 0.855 nan 8.310 nan 0.000 0.498 141 P HA -0.071 nan 4.420 nan 0.000 0.225 141 P C 0.328 177.668 177.300 0.066 0.000 1.148 141 P CA 1.004 64.099 63.100 -0.009 0.000 0.779 141 P CB 0.045 31.718 31.700 -0.046 0.000 0.780 142 E N -0.661 119.546 120.200 0.011 0.000 2.502 142 E HA 0.036 4.386 4.350 0.000 0.000 0.194 142 E C 1.889 178.431 176.600 -0.096 0.000 1.062 142 E CA -0.098 56.330 56.400 0.046 0.000 0.867 142 E CB -0.621 29.106 29.700 0.046 0.000 0.888 142 E HN 0.240 nan 8.360 nan 0.000 0.510 143 I N 0.173 120.544 120.570 -0.331 0.000 2.454 143 I HA -0.259 3.911 4.170 0.000 0.000 0.254 143 I C 0.846 176.681 176.117 -0.470 0.000 1.156 143 I CA 1.051 62.088 61.300 -0.439 0.000 1.433 143 I CB 0.137 37.791 38.000 -0.576 0.000 1.082 143 I HN 0.069 nan 8.210 nan 0.000 0.432 144 F N 0.255 120.088 119.950 -0.195 0.000 2.615 144 F HA 0.117 4.644 4.527 0.000 0.000 0.297 144 F C 1.562 177.117 175.800 -0.408 0.000 1.124 144 F CA -0.072 57.694 58.000 -0.390 0.000 1.451 144 F CB -0.920 37.650 39.000 -0.716 0.000 1.103 144 F HN -0.154 nan 8.300 nan 0.000 0.569 145 S N 0.592 116.262 115.700 -0.049 0.000 2.549 145 S HA 0.380 4.850 4.470 0.000 0.000 0.279 145 S C 0.484 175.185 174.600 0.169 0.000 1.321 145 S CA -0.293 58.019 58.200 0.185 0.000 1.054 145 S CB 0.450 63.911 63.200 0.435 0.000 0.899 145 S HN 0.344 nan 8.310 nan 0.000 0.497 146 T N -1.291 113.426 114.554 0.271 0.000 2.909 146 T HA 0.426 4.776 4.350 0.000 0.000 0.299 146 T C 1.131 176.007 174.700 0.293 0.000 1.073 146 T CA -0.521 61.703 62.100 0.206 0.000 0.999 146 T CB 1.499 70.445 68.868 0.130 0.000 1.098 146 T HN 0.392 nan 8.240 nan 0.000 0.477 147 S N 1.786 117.598 115.700 0.187 0.000 2.382 147 S HA -0.130 4.340 4.470 0.000 0.000 0.228 147 S C 1.931 176.652 174.600 0.202 0.000 1.027 147 S CA 0.921 59.236 58.200 0.192 0.000 0.991 147 S CB -0.860 62.407 63.200 0.112 0.000 0.823 147 S HN 0.661 nan 8.310 nan 0.000 0.469 148 L N 1.751 123.069 121.223 0.158 0.000 1.990 148 L HA -0.088 4.252 4.340 0.000 0.000 0.213 148 L C 2.668 179.645 176.870 0.179 0.000 1.072 148 L CA 1.747 56.665 54.840 0.130 0.000 0.755 148 L CB -0.371 41.742 42.059 0.090 0.000 0.889 148 L HN 0.115 nan 8.230 nan 0.000 0.432 149 R N -1.464 119.198 120.500 0.270 0.000 2.115 149 R HA -0.145 4.196 4.340 0.000 0.000 0.226 149 R C 2.148 178.715 176.300 0.446 0.000 1.100 149 R CA 1.363 57.681 56.100 0.363 0.000 0.980 149 R CB -1.220 29.325 30.300 0.408 0.000 0.875 149 R HN 0.496 nan 8.270 nan 0.000 0.445 150 Y N 2.328 122.794 120.300 0.277 0.000 2.200 150 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 150 Y C 2.028 177.864 175.900 -0.106 0.000 1.137 150 Y CA 1.389 59.383 58.100 -0.178 0.000 1.163 150 Y CB 0.130 38.438 38.460 -0.255 0.000 0.988 150 Y HN -0.046 nan 8.280 nan 0.000 0.518 151 E N 0.237 120.443 120.200 0.010 0.000 2.110 151 E HA -0.226 4.124 4.350 0.000 0.000 0.193 151 E C 2.069 178.619 176.600 -0.084 0.000 0.988 151 E CA 1.334 57.694 56.400 -0.067 0.000 0.804 151 E CB -0.302 29.411 29.700 0.021 0.000 0.745 151 E HN 0.674 nan 8.360 nan 0.000 0.458 152 Q N 0.148 119.942 119.800 -0.009 0.000 2.124 152 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 152 Q C 2.272 178.246 176.000 -0.044 0.000 0.977 152 Q CA 0.863 56.669 55.803 0.004 0.000 0.850 152 Q CB -0.144 28.636 28.738 0.070 0.000 0.901 152 Q HN 0.131 nan 8.270 nan 0.000 0.429 153 L N 0.501 121.664 121.223 -0.100 0.000 2.017 153 L HA -0.165 4.175 4.340 0.000 0.000 0.208 153 L C 1.903 178.631 176.870 -0.238 0.000 1.073 153 L CA 1.589 56.330 54.840 -0.165 0.000 0.745 153 L CB -0.381 41.512 42.059 -0.276 0.000 0.894 153 L HN 0.199 nan 8.230 nan 0.000 0.432 154 L N -0.567 120.436 121.223 -0.366 0.000 2.042 154 L HA -0.215 4.125 4.340 0.000 0.000 0.210 154 L C 2.681 179.457 176.870 -0.157 0.000 1.076 154 L CA 1.257 55.919 54.840 -0.296 0.000 0.749 154 L CB -1.058 40.802 42.059 -0.333 0.000 0.893 154 L HN 0.416 nan 8.230 nan 0.000 0.432 155 A N 0.061 122.810 122.820 -0.119 0.000 1.898 155 A HA -0.126 4.194 4.320 0.000 0.000 0.216 155 A C 2.553 180.104 177.584 -0.054 0.000 1.181 155 A CA 1.602 53.599 52.037 -0.067 0.000 0.620 155 A CB -0.664 18.311 19.000 -0.043 0.000 0.819 155 A HN 0.391 nan 8.150 nan 0.000 0.442 156 A N -0.238 122.550 122.820 -0.053 0.000 1.933 156 A HA -0.064 4.256 4.320 0.000 0.000 0.218 156 A C 1.712 179.272 177.584 -0.040 0.000 1.175 156 A CA 0.987 53.004 52.037 -0.034 0.000 0.628 156 A CB -0.309 18.678 19.000 -0.022 0.000 0.814 156 A HN 0.576 nan 8.150 nan 0.000 0.444 157 R N 0.000 120.463 120.500 -0.061 0.000 2.786 157 R HA 0.000 4.340 4.340 0.000 0.000 0.208 157 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 157 R CB 0.000 30.252 30.300 -0.081 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535