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 2c1d_1_F DATA FIRST_RESID 21 DATA SEQUENCE CETAPKEVVY VEGAVEASLT GAPGNPEEGV RIMTTNALGN CVACHQIGAL DATA SEQUENCE PDVEFPGTIA PPLDGAGDRW TEAQLRGIVA NAKMTFEGTF MPAFYKVDGF DATA SEQUENCE VRPGDGFSGK AGAEPLAPIL NAQQIEDVVA FLVTLKE 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 21 C HA 0.000 nan 4.460 nan 0.000 0.325 21 C C 0.000 175.001 174.990 0.018 0.000 1.270 21 C CA 0.000 59.026 59.018 0.013 0.000 1.963 21 C CB 0.000 27.745 27.740 0.009 0.000 2.134 22 E N -0.692 119.526 120.200 0.029 0.000 2.352 22 E HA 0.617 4.967 4.350 -0.000 0.000 0.280 22 E C -0.617 176.017 176.600 0.057 0.000 0.930 22 E CA -0.455 55.972 56.400 0.046 0.000 0.765 22 E CB 1.115 30.859 29.700 0.073 0.000 1.219 22 E HN 0.353 nan 8.360 nan 0.000 0.434 23 T N 0.575 115.170 114.554 0.068 0.000 2.771 23 T HA 0.658 5.008 4.350 -0.000 0.000 0.291 23 T C 0.162 174.974 174.700 0.187 0.000 0.954 23 T CA -0.238 61.914 62.100 0.086 0.000 1.045 23 T CB 0.568 69.462 68.868 0.043 0.000 0.917 23 T HN 0.702 nan 8.240 nan 0.000 0.484 24 A N 6.259 129.151 122.820 0.120 0.000 2.366 24 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 24 A C -1.129 176.461 177.584 0.010 0.000 1.084 24 A CA -1.468 50.613 52.037 0.073 0.000 0.794 24 A CB -0.177 18.826 19.000 0.006 0.000 1.034 24 A HN 0.702 nan 8.150 nan 0.000 0.491 25 P HA -0.175 nan 4.420 nan 0.000 0.215 25 P C 0.897 178.147 177.300 -0.084 0.000 1.157 25 P CA 1.782 64.633 63.100 -0.416 0.000 0.874 25 P CB 0.089 31.408 31.700 -0.634 0.000 0.790 26 K N -0.672 119.685 120.400 -0.072 0.000 2.439 26 K HA -0.064 4.256 4.320 -0.000 0.000 0.197 26 K C 1.592 178.200 176.600 0.012 0.000 1.041 26 K CA 0.793 57.067 56.287 -0.022 0.000 0.970 26 K CB -0.124 32.351 32.500 -0.042 0.000 0.773 26 K HN 0.307 nan 8.250 nan 0.000 0.479 27 E N 0.360 120.570 120.200 0.017 0.000 2.447 27 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 27 E C -0.097 176.512 176.600 0.016 0.000 1.028 27 E CA -0.136 56.276 56.400 0.020 0.000 0.876 27 E CB 0.536 30.247 29.700 0.019 0.000 0.885 27 E HN -0.060 nan 8.360 nan 0.000 0.500 28 V N 1.990 121.920 119.914 0.027 0.000 2.788 28 V HA -0.052 4.068 4.120 -0.000 0.000 0.307 28 V C 0.255 176.266 176.094 -0.139 0.000 1.069 28 V CA 0.290 62.536 62.300 -0.090 0.000 1.173 28 V CB 1.195 32.928 31.823 -0.150 0.000 0.925 28 V HN -0.062 nan 8.190 nan 0.000 0.492 29 V N 5.911 125.684 119.914 -0.234 0.000 2.334 29 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 29 V C -0.775 175.183 176.094 -0.227 0.000 1.016 29 V CA -0.568 61.655 62.300 -0.128 0.000 0.832 29 V CB 0.973 32.759 31.823 -0.061 0.000 0.999 29 V HN 0.707 nan 8.190 nan 0.000 0.439 30 Y N 3.496 123.802 120.300 0.011 0.000 2.330 30 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 30 Y C 0.187 176.086 175.900 -0.001 0.000 1.036 30 Y CA -0.793 57.309 58.100 0.003 0.000 1.125 30 Y CB 1.817 40.276 38.460 -0.002 0.000 1.194 30 Y HN 0.324 nan 8.280 nan 0.000 0.469 31 V N 3.479 123.467 119.914 0.124 0.000 2.325 31 V HA 0.168 4.288 4.120 -0.000 0.000 0.280 31 V C -0.326 175.811 176.094 0.071 0.000 1.016 31 V CA -1.258 61.088 62.300 0.076 0.000 0.818 31 V CB 0.729 32.577 31.823 0.041 0.000 1.019 31 V HN 0.917 nan 8.190 nan 0.000 0.434 32 E N 3.828 124.064 120.200 0.060 0.000 2.199 32 E HA -0.311 4.039 4.350 -0.000 0.000 0.208 32 E C 1.352 177.971 176.600 0.032 0.000 1.310 32 E CA 0.604 57.026 56.400 0.037 0.000 0.709 32 E CB -1.209 28.511 29.700 0.034 0.000 1.127 32 E HN 1.402 nan 8.360 nan 0.000 0.354 33 G N -1.249 107.585 108.800 0.056 0.000 2.284 33 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.247 33 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.247 33 G C 0.405 175.398 174.900 0.155 0.000 1.012 33 G CA 0.274 45.405 45.100 0.051 0.000 0.618 33 G HN 1.047 nan 8.290 nan 0.000 0.521 34 A N -0.299 122.588 122.820 0.112 0.000 2.302 34 A HA 0.763 5.083 4.320 -0.000 0.000 0.285 34 A C -0.016 177.586 177.584 0.029 0.000 1.105 34 A CA 0.201 52.281 52.037 0.073 0.000 0.816 34 A CB 1.595 20.631 19.000 0.059 0.000 1.067 34 A HN 1.164 nan 8.150 nan 0.000 0.489 35 V N 2.540 122.434 119.914 -0.033 0.000 2.376 35 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 35 V C 0.703 176.753 176.094 -0.072 0.000 1.015 35 V CA -0.169 62.056 62.300 -0.125 0.000 0.834 35 V CB 0.825 32.510 31.823 -0.231 0.000 1.001 35 V HN 1.122 nan 8.190 nan 0.000 0.428 36 E N 3.111 123.276 120.200 -0.059 0.000 2.106 36 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 36 E C 1.008 177.586 176.600 -0.037 0.000 0.984 36 E CA 1.210 57.590 56.400 -0.033 0.000 0.806 36 E CB 0.192 29.878 29.700 -0.024 0.000 0.750 36 E HN 0.860 nan 8.360 nan 0.000 0.458 37 A N -0.000 122.789 122.820 -0.052 0.000 2.324 37 A HA 0.463 4.783 4.320 -0.000 0.000 0.330 37 A C -0.121 177.429 177.584 -0.056 0.000 1.165 37 A CA -0.485 51.525 52.037 -0.045 0.000 0.813 37 A CB 1.396 20.371 19.000 -0.041 0.000 1.197 37 A HN 0.062 nan 8.150 nan 0.000 0.484 38 S N 0.694 116.367 115.700 -0.045 0.000 2.561 38 S HA 0.056 4.526 4.470 -0.000 0.000 0.294 38 S C 1.174 175.737 174.600 -0.061 0.000 1.294 38 S CA -0.178 57.991 58.200 -0.051 0.000 1.055 38 S CB -0.218 62.961 63.200 -0.036 0.000 0.819 38 S HN 0.546 nan 8.310 nan 0.000 0.503 39 L N 3.553 124.723 121.223 -0.089 0.000 2.395 39 L HA 0.010 4.350 4.340 -0.000 0.000 0.218 39 L C 2.317 179.154 176.870 -0.055 0.000 1.130 39 L CA 1.331 56.112 54.840 -0.098 0.000 0.826 39 L CB -0.544 41.380 42.059 -0.224 0.000 0.941 39 L HN 0.916 nan 8.230 nan 0.000 0.451 40 T N -6.190 108.335 114.554 -0.048 0.000 2.964 40 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 40 T C 1.447 176.138 174.700 -0.015 0.000 0.982 40 T CA 0.587 62.673 62.100 -0.023 0.000 0.959 40 T CB 1.017 69.870 68.868 -0.026 0.000 1.141 40 T HN 0.267 nan 8.240 nan 0.000 0.494 41 G N 1.552 110.340 108.800 -0.019 0.000 2.176 41 G HA2 0.069 4.029 3.960 -0.000 0.000 0.253 41 G HA3 0.069 4.029 3.960 -0.000 0.000 0.253 41 G C 0.187 175.080 174.900 -0.011 0.000 0.979 41 G CA -0.087 45.005 45.100 -0.014 0.000 0.641 41 G HN 1.327 nan 8.290 nan 0.000 0.530 42 A N 0.376 123.188 122.820 -0.014 0.000 2.342 42 A HA 0.855 5.175 4.320 -0.000 0.000 0.323 42 A C -2.195 175.382 177.584 -0.012 0.000 1.125 42 A CA -1.471 50.560 52.037 -0.010 0.000 0.785 42 A CB 1.339 20.334 19.000 -0.008 0.000 1.221 42 A HN 0.097 nan 8.150 nan 0.000 0.463 43 P HA 0.247 nan 4.420 nan 0.000 0.266 43 P C 0.555 177.852 177.300 -0.005 0.000 1.195 43 P CA 0.300 63.397 63.100 -0.006 0.000 0.768 43 P CB 0.590 32.289 31.700 -0.001 0.000 0.838 44 G N 1.973 110.770 108.800 -0.004 0.000 2.491 44 G HA2 0.097 4.057 3.960 -0.000 0.000 0.242 44 G HA3 0.097 4.057 3.960 -0.000 0.000 0.242 44 G C -0.152 174.755 174.900 0.012 0.000 1.266 44 G CA -0.215 44.885 45.100 0.001 0.000 0.844 44 G HN 0.539 nan 8.290 nan 0.000 0.571 45 N N 2.690 121.398 118.700 0.013 0.000 2.501 45 N HA 0.265 5.005 4.740 -0.000 0.000 0.245 45 N C -1.375 174.156 175.510 0.034 0.000 0.974 45 N CA -2.391 50.670 53.050 0.019 0.000 0.941 45 N CB 2.354 40.844 38.487 0.006 0.000 1.122 45 N HN 0.106 nan 8.380 nan 0.000 0.507 46 P HA -0.097 nan 4.420 nan 0.000 0.218 46 P C 0.613 177.962 177.300 0.080 0.000 1.149 46 P CA 1.156 64.341 63.100 0.142 0.000 0.817 46 P CB 0.671 32.489 31.700 0.197 0.000 0.785 47 E N -0.054 120.166 120.200 0.032 0.000 2.110 47 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 47 E C 2.090 178.648 176.600 -0.070 0.000 0.988 47 E CA 0.974 57.357 56.400 -0.029 0.000 0.804 47 E CB -0.223 29.471 29.700 -0.010 0.000 0.745 47 E HN 0.202 nan 8.360 nan 0.000 0.458 48 E N 0.390 120.565 120.200 -0.043 0.000 2.152 48 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 48 E C 1.983 178.538 176.600 -0.076 0.000 0.983 48 E CA 1.244 57.614 56.400 -0.051 0.000 0.818 48 E CB -0.483 29.200 29.700 -0.028 0.000 0.758 48 E HN 0.246 nan 8.360 nan 0.000 0.467 49 G N 0.194 108.955 108.800 -0.064 0.000 2.476 49 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 49 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 49 G C 1.714 176.487 174.900 -0.212 0.000 1.164 49 G CA 1.202 46.256 45.100 -0.078 0.000 0.768 49 G HN 0.268 nan 8.290 nan 0.000 0.560 50 V N 0.566 120.253 119.914 -0.379 0.000 2.343 50 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 50 V C 2.789 178.714 176.094 -0.282 0.000 1.051 50 V CA 2.164 64.135 62.300 -0.547 0.000 1.036 50 V CB -0.476 30.972 31.823 -0.626 0.000 0.654 50 V HN 0.413 nan 8.190 nan 0.000 0.451 51 R N -0.101 120.287 120.500 -0.186 0.000 2.073 51 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 51 R C 2.266 178.507 176.300 -0.097 0.000 1.134 51 R CA 1.918 57.948 56.100 -0.116 0.000 0.952 51 R CB -0.352 29.900 30.300 -0.081 0.000 0.850 51 R HN 0.464 nan 8.270 nan 0.000 0.433 52 I N 0.434 120.945 120.570 -0.099 0.000 2.264 52 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 52 I C 2.276 178.332 176.117 -0.102 0.000 1.111 52 I CA 1.439 62.688 61.300 -0.085 0.000 1.382 52 I CB -0.078 37.870 38.000 -0.086 0.000 1.060 52 I HN 0.269 nan 8.210 nan 0.000 0.418 53 M N -0.448 119.076 119.600 -0.127 0.000 2.492 53 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 53 M C 1.465 177.720 176.300 -0.075 0.000 1.090 53 M CA 1.378 56.610 55.300 -0.113 0.000 1.110 53 M CB -0.215 32.318 32.600 -0.112 0.000 1.407 53 M HN 0.356 nan 8.290 nan 0.000 0.470 54 T N -4.369 110.139 114.554 -0.077 0.000 3.145 54 T HA 0.197 4.546 4.350 -0.000 0.000 0.281 54 T C 0.310 174.991 174.700 -0.032 0.000 1.003 54 T CA -0.395 61.676 62.100 -0.048 0.000 0.901 54 T CB 0.024 68.853 68.868 -0.065 0.000 1.112 54 T HN -0.070 nan 8.240 nan 0.000 0.535 55 T N 2.992 117.527 114.554 -0.031 0.000 2.771 55 T HA 0.343 4.693 4.350 -0.000 0.000 0.281 55 T C 0.741 175.442 174.700 0.002 0.000 0.982 55 T CA -0.692 61.399 62.100 -0.015 0.000 0.978 55 T CB 1.418 70.275 68.868 -0.018 0.000 0.930 55 T HN 0.033 nan 8.240 nan 0.000 0.447 56 N N 2.569 121.271 118.700 0.002 0.000 2.149 56 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 56 N C 1.757 177.286 175.510 0.033 0.000 1.019 56 N CA 0.960 54.014 53.050 0.006 0.000 0.857 56 N CB -0.160 38.312 38.487 -0.026 0.000 0.997 56 N HN 0.726 nan 8.380 nan 0.000 0.426 57 A N -0.433 122.411 122.820 0.039 0.000 2.251 57 A HA 0.243 4.563 4.320 -0.000 0.000 0.209 57 A C 1.490 179.144 177.584 0.117 0.000 1.187 57 A CA 0.165 52.259 52.037 0.094 0.000 0.823 57 A CB -0.030 19.017 19.000 0.078 0.000 0.846 57 A HN 0.109 nan 8.150 nan 0.000 0.486 58 L N -2.567 118.706 121.223 0.083 0.000 2.739 58 L HA 0.339 4.679 4.340 -0.000 0.000 0.196 58 L C 2.490 179.410 176.870 0.083 0.000 1.405 58 L CA 0.406 55.292 54.840 0.076 0.000 2.722 58 L CB -0.813 41.259 42.059 0.021 0.000 2.563 58 L HN 0.227 nan 8.230 nan 0.000 1.005 59 G N -0.867 107.906 108.800 -0.045 0.000 2.403 59 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 59 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 59 G C 0.693 175.566 174.900 -0.046 0.000 1.154 59 G CA 0.789 45.755 45.100 -0.224 0.000 0.784 59 G HN 0.611 nan 8.290 nan 0.000 0.538 60 N N -1.257 117.447 118.700 0.007 0.000 2.710 60 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 60 N C 1.178 176.707 175.510 0.032 0.000 1.059 60 N CA 0.705 53.779 53.050 0.040 0.000 0.720 60 N CB -1.600 36.940 38.487 0.088 0.000 0.983 60 N HN 0.303 nan 8.380 nan 0.000 0.544 61 C N -1.617 117.680 119.300 -0.004 0.000 2.425 61 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 61 C C 2.587 177.595 174.990 0.031 0.000 1.280 61 C CA 0.808 59.837 59.018 0.020 0.000 1.744 61 C CB -1.454 26.315 27.740 0.048 0.000 1.989 61 C HN 0.637 nan 8.230 nan 0.000 0.491 62 V N 0.297 120.237 119.914 0.043 0.000 3.141 62 V HA 0.084 4.204 4.120 -0.000 0.000 0.265 62 V C 2.344 178.466 176.094 0.046 0.000 1.126 62 V CA 1.661 63.998 62.300 0.061 0.000 1.141 62 V CB -1.420 30.436 31.823 0.055 0.000 0.743 62 V HN 0.396 nan 8.190 nan 0.000 0.492 63 A N -0.545 122.289 122.820 0.022 0.000 1.978 63 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 63 A C 2.198 179.784 177.584 0.004 0.000 1.170 63 A CA 2.372 54.421 52.037 0.019 0.000 0.636 63 A CB -0.894 18.110 19.000 0.007 0.000 0.810 63 A HN 0.694 nan 8.150 nan 0.000 0.448 64 C N -2.414 116.845 119.300 -0.068 0.000 2.800 64 C HA 0.328 4.787 4.460 -0.000 0.000 0.379 64 C C 0.492 175.430 174.990 -0.086 0.000 1.304 64 C CA -0.554 58.391 59.018 -0.122 0.000 1.960 64 C CB -0.521 27.041 27.740 -0.297 0.000 2.599 64 C HN 0.558 nan 8.230 nan 0.000 0.578 65 H N 1.113 120.222 119.070 0.064 0.000 2.469 65 H HA 0.404 4.960 4.556 -0.000 0.000 0.342 65 H C -0.470 174.893 175.328 0.058 0.000 1.115 65 H CA -0.055 56.030 56.048 0.061 0.000 1.204 65 H CB 0.606 30.404 29.762 0.060 0.000 1.492 65 H HN 0.424 nan 8.280 nan 0.000 0.499 66 Q N 1.763 121.676 119.800 0.189 0.000 2.373 66 Q HA 0.346 4.686 4.340 -0.000 0.000 0.255 66 Q C -0.053 176.018 176.000 0.117 0.000 0.980 66 Q CA 0.111 55.987 55.803 0.121 0.000 0.882 66 Q CB 1.011 29.800 28.738 0.086 0.000 1.249 66 Q HN 0.500 nan 8.270 nan 0.000 0.438 67 I N 1.496 122.124 120.570 0.097 0.000 2.563 67 I HA 0.182 4.352 4.170 -0.000 0.000 0.276 67 I C 1.083 177.248 176.117 0.080 0.000 1.074 67 I CA -0.398 60.963 61.300 0.102 0.000 1.124 67 I CB 1.242 39.326 38.000 0.140 0.000 1.225 67 I HN 0.874 nan 8.210 nan 0.000 0.482 68 G N 3.722 112.560 108.800 0.062 0.000 2.469 68 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 68 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 68 G C 1.532 176.464 174.900 0.054 0.000 1.136 68 G CA 1.127 46.254 45.100 0.046 0.000 0.759 68 G HN 0.691 nan 8.290 nan 0.000 0.562 69 A N -0.829 122.040 122.820 0.081 0.000 2.248 69 A HA 0.360 4.680 4.320 -0.000 0.000 0.210 69 A C 0.736 178.390 177.584 0.118 0.000 1.174 69 A CA 0.582 52.682 52.037 0.105 0.000 0.750 69 A CB 0.030 19.115 19.000 0.142 0.000 0.780 69 A HN 0.253 nan 8.150 nan 0.000 0.478 70 L N 0.368 121.645 121.223 0.090 0.000 2.556 70 L HA 0.315 4.655 4.340 -0.000 0.000 0.243 70 L C -1.810 175.072 176.870 0.020 0.000 1.331 70 L CA -1.672 53.197 54.840 0.048 0.000 0.927 70 L CB 1.298 43.374 42.059 0.028 0.000 1.219 70 L HN 0.049 nan 8.230 nan 0.000 0.490 71 P HA -0.057 nan 4.420 nan 0.000 0.226 71 P C 0.401 177.687 177.300 -0.022 0.000 1.153 71 P CA 0.780 63.878 63.100 -0.004 0.000 0.777 71 P CB 0.566 32.265 31.700 -0.002 0.000 0.794 72 D N -0.346 120.042 120.400 -0.021 0.000 2.363 72 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 72 D C 0.520 176.797 176.300 -0.038 0.000 0.994 72 D CA 0.309 54.290 54.000 -0.031 0.000 0.890 72 D CB -0.138 40.648 40.800 -0.024 0.000 0.906 72 D HN 0.060 nan 8.370 nan 0.000 0.530 73 V N 2.285 122.180 119.914 -0.032 0.000 2.470 73 V HA 0.006 4.126 4.120 -0.000 0.000 0.276 73 V C 0.779 176.840 176.094 -0.056 0.000 1.040 73 V CA -0.197 62.087 62.300 -0.026 0.000 1.008 73 V CB 0.933 32.752 31.823 -0.007 0.000 0.990 73 V HN -0.022 nan 8.190 nan 0.000 0.477 74 E N 4.239 124.404 120.200 -0.059 0.000 2.313 74 E HA 0.354 4.704 4.350 -0.000 0.000 0.272 74 E C -0.231 176.342 176.600 -0.046 0.000 1.038 74 E CA -0.589 55.702 56.400 -0.181 0.000 0.863 74 E CB 0.693 30.308 29.700 -0.143 0.000 1.060 74 E HN 0.576 nan 8.360 nan 0.000 0.402 75 F N -0.041 119.914 119.950 0.008 0.000 2.943 75 F HA -0.181 4.346 4.527 -0.000 0.000 0.258 75 F C -1.710 174.099 175.800 0.016 0.000 0.995 75 F CA -0.393 57.614 58.000 0.011 0.000 0.896 75 F CB -1.473 37.530 39.000 0.005 0.000 0.821 75 F HN 0.340 nan 8.300 nan 0.000 0.828 76 P HA 0.283 nan 4.420 nan 0.000 0.271 76 P C 0.687 178.052 177.300 0.108 0.000 1.218 76 P CA 0.271 63.429 63.100 0.097 0.000 0.780 76 P CB 0.962 32.703 31.700 0.067 0.000 0.901 77 G N 0.594 109.451 108.800 0.095 0.000 2.580 77 G HA2 0.426 4.386 3.960 -0.000 0.000 0.278 77 G HA3 0.426 4.386 3.960 -0.000 0.000 0.278 77 G C 0.371 175.324 174.900 0.089 0.000 1.212 77 G CA -0.315 44.837 45.100 0.087 0.000 0.939 77 G HN 0.569 nan 8.290 nan 0.000 0.513 78 T N -1.416 113.188 114.554 0.084 0.000 3.288 78 T HA 0.226 4.575 4.350 -0.000 0.000 0.293 78 T C 1.585 176.336 174.700 0.084 0.000 1.008 78 T CA -0.348 61.802 62.100 0.082 0.000 0.929 78 T CB 0.058 68.966 68.868 0.066 0.000 1.152 78 T HN 0.236 nan 8.240 nan 0.000 0.517 79 I N 1.785 122.411 120.570 0.094 0.000 2.286 79 I HA 0.196 4.366 4.170 -0.000 0.000 0.248 79 I C 1.450 177.639 176.117 0.120 0.000 1.115 79 I CA 0.745 62.114 61.300 0.115 0.000 1.392 79 I CB -1.078 37.029 38.000 0.179 0.000 1.065 79 I HN 0.557 nan 8.210 nan 0.000 0.418 80 A N 0.023 122.932 122.820 0.148 0.000 2.556 80 A HA 0.694 5.014 4.320 -0.000 0.000 0.294 80 A C -2.601 175.132 177.584 0.248 0.000 1.091 80 A CA -1.111 51.052 52.037 0.211 0.000 0.704 80 A CB 0.969 20.158 19.000 0.315 0.000 1.300 80 A HN -0.115 nan 8.150 nan 0.000 0.406 81 P HA 0.353 nan 4.420 nan 0.000 0.270 81 P C -2.518 174.825 177.300 0.070 0.000 1.223 81 P CA -0.762 62.395 63.100 0.095 0.000 0.785 81 P CB -0.333 31.399 31.700 0.054 0.000 0.923 82 P HA 0.029 nan 4.420 nan 0.000 0.266 82 P C 0.533 177.812 177.300 -0.035 0.000 1.193 82 P CA 0.431 63.551 63.100 0.034 0.000 0.770 82 P CB 0.273 31.995 31.700 0.038 0.000 0.836 83 L N 0.439 121.635 121.223 -0.045 0.000 2.554 83 L HA 0.024 4.364 4.340 -0.000 0.000 0.226 83 L C 0.140 177.005 176.870 -0.009 0.000 1.137 83 L CA 0.387 55.186 54.840 -0.068 0.000 0.863 83 L CB -0.641 41.392 42.059 -0.043 0.000 0.985 83 L HN 0.384 nan 8.230 nan 0.000 0.451 84 D N 0.506 120.910 120.400 0.006 0.000 2.488 84 D HA 0.278 4.918 4.640 -0.000 0.000 0.238 84 D C 1.230 177.527 176.300 -0.006 0.000 1.138 84 D CA 1.208 55.206 54.000 -0.003 0.000 0.873 84 D CB 0.603 41.407 40.800 0.007 0.000 1.183 84 D HN 0.225 nan 8.370 nan 0.000 0.458 85 G N 1.444 110.231 108.800 -0.021 0.000 2.179 85 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 85 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 85 G C 1.222 176.131 174.900 0.015 0.000 0.977 85 G CA 0.461 45.553 45.100 -0.014 0.000 0.641 85 G HN 0.701 nan 8.290 nan 0.000 0.533 86 A N 0.377 123.225 122.820 0.047 0.000 1.972 86 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 86 A C 2.771 180.457 177.584 0.170 0.000 1.169 86 A CA 2.193 54.333 52.037 0.172 0.000 0.635 86 A CB -0.914 18.175 19.000 0.148 0.000 0.810 86 A HN 1.648 nan 8.150 nan 0.000 0.446 87 G N -0.486 108.341 108.800 0.046 0.000 2.479 87 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 87 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 87 G C 1.058 175.967 174.900 0.014 0.000 1.115 87 G CA 1.202 46.314 45.100 0.020 0.000 0.757 87 G HN 0.530 nan 8.290 nan 0.000 0.560 88 D N -0.009 120.385 120.400 -0.010 0.000 2.277 88 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 88 D C 2.578 178.816 176.300 -0.103 0.000 0.970 88 D CA 0.195 54.167 54.000 -0.046 0.000 0.874 88 D CB -0.018 40.750 40.800 -0.054 0.000 0.982 88 D HN 0.271 nan 8.370 nan 0.000 0.504 89 R N -0.644 119.765 120.500 -0.152 0.000 2.193 89 R HA 0.036 4.376 4.340 -0.000 0.000 0.213 89 R C 0.084 175.947 176.300 -0.728 0.000 1.055 89 R CA 0.555 56.371 56.100 -0.473 0.000 0.995 89 R CB 0.296 30.270 30.300 -0.544 0.000 0.893 89 R HN 0.133 nan 8.270 nan 0.000 0.459 90 W N 0.023 121.328 121.300 0.008 0.000 3.127 90 W HA 0.203 4.863 4.660 -0.000 0.000 0.330 90 W C -0.056 176.463 176.519 -0.001 0.000 1.187 90 W CA -1.024 56.327 57.345 0.011 0.000 1.198 90 W CB 0.931 30.407 29.460 0.026 0.000 1.408 90 W HN -0.188 nan 8.180 nan 0.000 0.529 91 T N -2.387 112.313 114.554 0.243 0.000 2.813 91 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 91 T C 1.046 175.821 174.700 0.125 0.000 1.036 91 T CA -0.046 62.135 62.100 0.135 0.000 1.044 91 T CB 1.502 70.427 68.868 0.096 0.000 0.993 91 T HN 0.709 nan 8.240 nan 0.000 0.535 92 E N 0.956 121.198 120.200 0.070 0.000 2.065 92 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 92 E C 2.277 178.898 176.600 0.036 0.000 1.016 92 E CA 1.603 58.029 56.400 0.043 0.000 0.818 92 E CB -0.667 29.045 29.700 0.021 0.000 0.749 92 E HN 0.832 nan 8.360 nan 0.000 0.453 93 A N 0.402 123.244 122.820 0.036 0.000 1.933 93 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 93 A C 2.070 179.673 177.584 0.032 0.000 1.175 93 A CA 1.634 53.684 52.037 0.021 0.000 0.628 93 A CB -0.485 18.527 19.000 0.020 0.000 0.814 93 A HN 0.373 nan 8.150 nan 0.000 0.444 94 Q N -0.473 119.373 119.800 0.077 0.000 2.084 94 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 94 Q C 2.057 178.029 176.000 -0.047 0.000 0.978 94 Q CA 1.457 57.304 55.803 0.074 0.000 0.844 94 Q CB -0.318 28.594 28.738 0.289 0.000 0.898 94 Q HN 0.687 nan 8.270 nan 0.000 0.426 95 L N 0.141 121.359 121.223 -0.009 0.000 2.046 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 95 L C 2.646 179.489 176.870 -0.045 0.000 1.077 95 L CA 1.286 56.088 54.840 -0.064 0.000 0.747 95 L CB -0.434 41.628 42.059 0.005 0.000 0.896 95 L HN 0.195 nan 8.230 nan 0.000 0.432 96 R N 0.298 120.786 120.500 -0.020 0.000 2.091 96 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 96 R C 2.232 178.542 176.300 0.017 0.000 1.136 96 R CA 1.692 57.779 56.100 -0.021 0.000 0.959 96 R CB -0.536 29.739 30.300 -0.041 0.000 0.856 96 R HN 0.390 nan 8.270 nan 0.000 0.437 97 G N 0.722 109.543 108.800 0.035 0.000 2.408 97 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 97 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 97 G C 1.478 176.459 174.900 0.135 0.000 1.150 97 G CA 0.745 45.943 45.100 0.163 0.000 0.776 97 G HN 0.287 nan 8.290 nan 0.000 0.542 98 I N 0.313 120.872 120.570 -0.019 0.000 2.252 98 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 98 I C 2.721 178.891 176.117 0.088 0.000 1.102 98 I CA 0.475 61.750 61.300 -0.042 0.000 1.385 98 I CB -0.084 37.788 38.000 -0.215 0.000 1.064 98 I HN 0.025 nan 8.210 nan 0.000 0.414 99 V N 0.802 120.763 119.914 0.079 0.000 2.358 99 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 99 V C 2.620 178.869 176.094 0.258 0.000 1.047 99 V CA 1.874 64.254 62.300 0.133 0.000 1.035 99 V CB -0.887 30.947 31.823 0.019 0.000 0.658 99 V HN 0.465 nan 8.190 nan 0.000 0.452 100 A N -0.267 122.688 122.820 0.226 0.000 1.872 100 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 100 A C 1.365 179.161 177.584 0.353 0.000 1.187 100 A CA 1.777 54.009 52.037 0.326 0.000 0.614 100 A CB -0.176 19.014 19.000 0.318 0.000 0.826 100 A HN 0.546 nan 8.150 nan 0.000 0.442 101 N N -2.282 116.581 118.700 0.272 0.000 2.969 101 N HA 0.359 5.098 4.740 -0.000 0.000 0.230 101 N C 0.096 175.604 175.510 -0.003 0.000 1.397 101 N CA 0.422 53.521 53.050 0.082 0.000 0.762 101 N CB 0.814 39.242 38.487 -0.098 0.000 1.495 101 N HN 0.129 nan 8.380 nan 0.000 0.583 102 A N 2.446 125.310 122.820 0.073 0.000 2.070 102 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 102 A C 1.720 179.346 177.584 0.070 0.000 1.159 102 A CA 1.245 53.343 52.037 0.103 0.000 0.656 102 A CB -0.095 19.042 19.000 0.227 0.000 0.800 102 A HN 0.634 nan 8.150 nan 0.000 0.453 103 K N -0.702 119.705 120.400 0.012 0.000 2.362 103 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 103 K C 1.428 177.973 176.600 -0.093 0.000 1.046 103 K CA 0.948 57.232 56.287 -0.005 0.000 0.952 103 K CB -0.104 32.385 32.500 -0.018 0.000 0.753 103 K HN 0.354 nan 8.250 nan 0.000 0.466 104 M N -0.083 119.395 119.600 -0.204 0.000 2.558 104 M HA -0.001 4.479 4.480 -0.000 0.000 0.255 104 M C 1.314 177.499 176.300 -0.193 0.000 1.113 104 M CA 1.300 56.445 55.300 -0.258 0.000 1.097 104 M CB -0.305 31.975 32.600 -0.534 0.000 1.426 104 M HN 0.020 nan 8.290 nan 0.000 0.488 105 T N -0.883 113.516 114.554 -0.258 0.000 3.071 105 T HA 0.197 4.547 4.350 -0.000 0.000 0.239 105 T C 0.010 174.375 174.700 -0.559 0.000 0.997 105 T CA 0.362 62.173 62.100 -0.482 0.000 1.134 105 T CB 0.222 68.610 68.868 -0.799 0.000 0.928 105 T HN 0.130 nan 8.240 nan 0.000 0.453 106 F N 2.261 122.215 119.950 0.006 0.000 2.366 106 F HA 0.449 4.976 4.527 -0.000 0.000 0.366 106 F C 0.176 175.989 175.800 0.023 0.000 1.096 106 F CA -1.290 56.731 58.000 0.035 0.000 1.060 106 F CB 0.799 39.832 39.000 0.054 0.000 1.282 106 F HN -0.059 nan 8.300 nan 0.000 0.450 107 E N 1.988 122.279 120.200 0.152 0.000 2.480 107 E HA 0.294 4.644 4.350 -0.000 0.000 0.258 107 E C 1.200 177.863 176.600 0.106 0.000 0.984 107 E CA 0.994 57.449 56.400 0.091 0.000 0.930 107 E CB 0.466 30.201 29.700 0.058 0.000 0.936 107 E HN 0.965 nan 8.360 nan 0.000 0.466 108 G N 3.377 112.227 108.800 0.083 0.000 2.155 108 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 108 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 108 G C 0.468 175.435 174.900 0.112 0.000 0.983 108 G CA 0.549 45.698 45.100 0.082 0.000 0.676 108 G HN 0.670 nan 8.290 nan 0.000 0.528 109 T N -0.829 113.811 114.554 0.143 0.000 2.937 109 T HA 0.279 4.629 4.350 -0.000 0.000 0.316 109 T C 1.346 176.154 174.700 0.179 0.000 1.079 109 T CA 0.536 62.732 62.100 0.159 0.000 1.131 109 T CB 0.162 69.140 68.868 0.183 0.000 1.000 109 T HN 0.698 nan 8.240 nan 0.000 0.549 110 F N 4.243 124.199 119.950 0.010 0.000 2.269 110 F HA 0.153 4.680 4.527 -0.000 0.000 0.301 110 F C 1.258 177.053 175.800 -0.008 0.000 1.082 110 F CA 0.603 58.601 58.000 -0.004 0.000 1.360 110 F CB -0.524 38.468 39.000 -0.013 0.000 1.041 110 F HN 0.633 nan 8.300 nan 0.000 0.512 111 M N 3.726 123.291 119.600 -0.058 0.000 2.284 111 M HA 0.120 4.600 4.480 -0.000 0.000 0.351 111 M C -2.206 174.004 176.300 -0.151 0.000 1.443 111 M CA -1.552 53.664 55.300 -0.140 0.000 1.031 111 M CB 0.244 32.867 32.600 0.038 0.000 1.893 111 M HN -0.138 nan 8.290 nan 0.000 0.456 112 P HA 0.190 nan 4.420 nan 0.000 0.274 112 P C -1.473 175.581 177.300 -0.410 0.000 1.237 112 P CA -0.428 62.451 63.100 -0.368 0.000 0.793 112 P CB 0.588 31.962 31.700 -0.543 0.000 0.977 113 A N 1.857 124.518 122.820 -0.265 0.000 2.362 113 A HA 0.320 4.640 4.320 -0.000 0.000 0.276 113 A C 0.381 177.828 177.584 -0.229 0.000 1.153 113 A CA -0.395 51.569 52.037 -0.122 0.000 0.813 113 A CB -0.794 18.216 19.000 0.018 0.000 1.081 113 A HN 0.458 nan 8.150 nan 0.000 0.507 114 F N 0.710 120.733 119.950 0.121 0.000 2.789 114 F HA 0.110 4.637 4.527 -0.000 0.000 0.300 114 F C 0.493 176.439 175.800 0.244 0.000 1.132 114 F CA 0.763 58.843 58.000 0.135 0.000 1.404 114 F CB 0.291 39.351 39.000 0.100 0.000 1.114 114 F HN 0.675 nan 8.300 nan 0.000 0.584 115 Y N 1.331 121.751 120.300 0.201 0.000 2.473 115 Y HA 0.392 4.942 4.550 -0.000 0.000 0.345 115 Y C -0.384 175.603 175.900 0.144 0.000 0.932 115 Y CA -1.240 56.958 58.100 0.164 0.000 1.124 115 Y CB -0.114 38.444 38.460 0.163 0.000 1.162 115 Y HN -0.193 nan 8.280 nan 0.000 0.629 116 K N 0.595 121.050 120.400 0.092 0.000 2.468 116 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 116 K C -0.193 176.489 176.600 0.136 0.000 0.932 116 K CA -0.403 55.925 56.287 0.068 0.000 0.794 116 K CB 1.682 34.267 32.500 0.141 0.000 1.241 116 K HN 0.083 nan 8.250 nan 0.000 0.428 117 V N -1.334 118.587 119.914 0.012 0.000 3.451 117 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 117 V C -0.457 175.642 176.094 0.010 0.000 1.502 117 V CA 0.378 62.721 62.300 0.073 0.000 1.026 117 V CB -0.026 31.771 31.823 -0.042 0.000 0.840 117 V HN 0.851 nan 8.190 nan 0.000 0.437 118 D N -1.295 118.872 120.400 -0.389 0.000 2.768 118 D HA 0.546 5.186 4.640 -0.000 0.000 0.327 118 D C 0.745 176.442 176.300 -1.005 0.000 1.302 118 D CA -0.020 53.629 54.000 -0.584 0.000 0.897 118 D CB 0.742 41.396 40.800 -0.243 0.000 1.420 118 D HN 1.035 nan 8.370 nan 0.000 0.494 119 G N -1.108 107.319 108.800 -0.621 0.000 2.137 119 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.237 119 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.237 119 G C -0.387 174.250 174.900 -0.439 0.000 1.002 119 G CA 0.185 45.000 45.100 -0.475 0.000 0.702 119 G HN 0.372 nan 8.290 nan 0.000 0.515 120 F N -0.740 119.184 119.950 -0.043 0.000 2.403 120 F HA 0.627 5.154 4.527 -0.000 0.000 0.326 120 F C 0.810 176.588 175.800 -0.036 0.000 1.081 120 F CA -1.410 56.563 58.000 -0.045 0.000 1.041 120 F CB 1.776 40.742 39.000 -0.057 0.000 1.234 120 F HN -0.053 nan 8.300 nan 0.000 0.503 121 V N 2.226 122.251 119.914 0.185 0.000 2.383 121 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 121 V C -0.031 176.103 176.094 0.066 0.000 1.036 121 V CA -1.086 61.267 62.300 0.089 0.000 0.889 121 V CB 0.815 32.672 31.823 0.058 0.000 0.985 121 V HN 0.725 nan 8.190 nan 0.000 0.459 122 R N 2.676 123.203 120.500 0.046 0.000 3.146 122 R HA -0.119 4.221 4.340 -0.000 0.000 0.250 122 R C -2.210 174.094 176.300 0.007 0.000 0.912 122 R CA -0.011 56.102 56.100 0.020 0.000 0.633 122 R CB -1.502 28.801 30.300 0.004 0.000 1.180 122 R HN 0.627 nan 8.270 nan 0.000 0.464 123 P HA 0.038 nan 4.420 nan 0.000 0.264 123 P C 0.492 177.762 177.300 -0.050 0.000 1.193 123 P CA 0.434 63.540 63.100 0.010 0.000 0.763 123 P CB 0.933 32.706 31.700 0.121 0.000 0.810 124 G N 1.407 110.132 108.800 -0.125 0.000 2.461 124 G HA2 0.312 4.271 3.960 -0.000 0.000 0.329 124 G HA3 0.312 4.271 3.960 -0.000 0.000 0.329 124 G C -1.000 173.820 174.900 -0.134 0.000 1.170 124 G CA -0.367 44.657 45.100 -0.126 0.000 0.935 124 G HN 0.459 nan 8.290 nan 0.000 0.492 125 D N 0.126 120.464 120.400 -0.103 0.000 2.479 125 D HA 0.462 5.102 4.640 -0.000 0.000 0.218 125 D C 1.293 177.522 176.300 -0.118 0.000 1.131 125 D CA 0.911 54.858 54.000 -0.088 0.000 0.916 125 D CB 0.060 40.834 40.800 -0.044 0.000 1.022 125 D HN 0.875 nan 8.370 nan 0.000 0.515 126 G N 3.230 111.911 108.800 -0.198 0.000 2.611 126 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.301 126 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.301 126 G C 0.555 175.175 174.900 -0.467 0.000 1.233 126 G CA 0.413 45.336 45.100 -0.295 0.000 0.993 126 G HN 0.483 nan 8.290 nan 0.000 0.553 127 F N 2.143 122.073 119.950 -0.033 0.000 2.647 127 F HA 0.341 4.868 4.527 -0.000 0.000 0.300 127 F C 2.435 178.220 175.800 -0.024 0.000 1.106 127 F CA 0.798 58.779 58.000 -0.032 0.000 1.313 127 F CB 0.789 39.773 39.000 -0.027 0.000 1.007 127 F HN 0.439 nan 8.300 nan 0.000 0.536 128 S N -0.461 115.282 115.700 0.073 0.000 2.447 128 S HA 0.070 4.540 4.470 -0.000 0.000 0.233 128 S C 2.096 176.714 174.600 0.030 0.000 1.006 128 S CA 0.838 59.067 58.200 0.048 0.000 0.957 128 S CB -0.449 62.762 63.200 0.019 0.000 0.773 128 S HN 0.579 nan 8.310 nan 0.000 0.507 129 G N 1.027 109.835 108.800 0.012 0.000 2.162 129 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 129 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 129 G C 0.033 174.928 174.900 -0.009 0.000 0.976 129 G CA 0.534 45.635 45.100 0.002 0.000 0.655 129 G HN 0.566 nan 8.290 nan 0.000 0.533 130 K N 0.378 120.770 120.400 -0.013 0.000 2.106 130 K HA 0.753 5.073 4.320 -0.000 0.000 0.246 130 K C 0.662 177.247 176.600 -0.023 0.000 0.987 130 K CA -0.062 56.217 56.287 -0.013 0.000 0.904 130 K CB 1.165 33.660 32.500 -0.008 0.000 1.071 130 K HN 0.697 nan 8.250 nan 0.000 0.453 131 A N 0.857 123.667 122.820 -0.016 0.000 2.520 131 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 131 A C 0.517 178.090 177.584 -0.019 0.000 1.072 131 A CA 0.357 52.384 52.037 -0.016 0.000 0.761 131 A CB -0.240 18.756 19.000 -0.007 0.000 1.004 131 A HN 0.646 nan 8.150 nan 0.000 0.499 132 G N 0.764 109.551 108.800 -0.022 0.000 2.372 132 G HA2 0.611 4.571 3.960 -0.000 0.000 0.323 132 G HA3 0.611 4.571 3.960 -0.000 0.000 0.323 132 G C -0.014 174.887 174.900 0.001 0.000 1.152 132 G CA 0.131 45.220 45.100 -0.019 0.000 0.906 132 G HN 1.381 nan 8.290 nan 0.000 0.460 133 A N 2.721 125.542 122.820 0.002 0.000 2.404 133 A HA 0.473 4.793 4.320 -0.000 0.000 0.273 133 A C 0.509 178.102 177.584 0.015 0.000 1.144 133 A CA -0.319 51.722 52.037 0.007 0.000 0.806 133 A CB 0.150 19.151 19.000 0.002 0.000 1.080 133 A HN 0.697 nan 8.150 nan 0.000 0.509 134 E N 3.013 123.227 120.200 0.024 0.000 2.373 134 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 134 E C -1.964 174.636 176.600 -0.001 0.000 1.032 134 E CA -1.288 55.127 56.400 0.025 0.000 0.889 134 E CB 0.430 30.141 29.700 0.018 0.000 0.984 134 E HN 0.560 nan 8.360 nan 0.000 0.425 135 P HA 0.131 nan 4.420 nan 0.000 0.281 135 P C -0.833 176.476 177.300 0.015 0.000 1.252 135 P CA -0.500 62.598 63.100 -0.003 0.000 0.778 135 P CB 0.538 32.221 31.700 -0.028 0.000 0.895 136 L N 2.327 123.582 121.223 0.052 0.000 2.464 136 L HA 0.296 4.636 4.340 -0.000 0.000 0.264 136 L C 1.169 178.049 176.870 0.017 0.000 1.199 136 L CA -0.446 54.417 54.840 0.039 0.000 0.818 136 L CB -0.641 41.458 42.059 0.067 0.000 1.102 136 L HN 0.536 nan 8.230 nan 0.000 0.473 137 A N 4.223 127.045 122.820 0.004 0.000 2.540 137 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 137 A C -2.015 175.577 177.584 0.014 0.000 1.061 137 A CA -0.732 51.309 52.037 0.007 0.000 0.758 137 A CB -1.043 17.965 19.000 0.013 0.000 0.991 137 A HN 0.590 nan 8.150 nan 0.000 0.502 138 P HA 0.130 nan 4.420 nan 0.000 0.270 138 P C 0.783 178.147 177.300 0.106 0.000 1.223 138 P CA -0.237 62.899 63.100 0.060 0.000 0.785 138 P CB 0.548 32.289 31.700 0.067 0.000 0.923 139 I N 0.100 120.742 120.570 0.120 0.000 2.163 139 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 139 I C 1.185 177.435 176.117 0.222 0.000 1.085 139 I CA 1.468 62.857 61.300 0.149 0.000 1.347 139 I CB -0.332 37.757 38.000 0.148 0.000 1.044 139 I HN 0.200 nan 8.210 nan 0.000 0.408 140 L N 0.966 122.367 121.223 0.296 0.000 2.334 140 L HA 0.274 4.614 4.340 -0.000 0.000 0.276 140 L C -0.254 176.772 176.870 0.259 0.000 1.014 140 L CA -0.978 53.996 54.840 0.223 0.000 0.815 140 L CB 1.315 43.477 42.059 0.170 0.000 1.268 140 L HN 0.217 nan 8.230 nan 0.000 0.428 141 N N 1.455 120.260 118.700 0.176 0.000 2.381 141 N HA 0.178 4.918 4.740 -0.000 0.000 0.254 141 N C 0.703 176.252 175.510 0.066 0.000 1.264 141 N CA 0.109 53.279 53.050 0.199 0.000 0.942 141 N CB 0.725 39.288 38.487 0.127 0.000 1.190 141 N HN 0.650 nan 8.380 nan 0.000 0.495 142 A N -0.414 122.421 122.820 0.025 0.000 1.908 142 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 142 A C 2.060 179.550 177.584 -0.157 0.000 1.181 142 A CA 1.915 53.797 52.037 -0.259 0.000 0.627 142 A CB -1.073 17.845 19.000 -0.137 0.000 0.818 142 A HN 0.786 nan 8.150 nan 0.000 0.445 143 Q N -0.241 119.524 119.800 -0.059 0.000 2.167 143 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 143 Q C 2.066 178.038 176.000 -0.046 0.000 0.970 143 Q CA 1.974 57.750 55.803 -0.045 0.000 0.855 143 Q CB -0.408 28.320 28.738 -0.017 0.000 0.911 143 Q HN 0.761 nan 8.270 nan 0.000 0.438 144 Q N -0.454 119.325 119.800 -0.036 0.000 2.124 144 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 144 Q C 2.035 177.998 176.000 -0.063 0.000 0.977 144 Q CA 1.467 57.249 55.803 -0.036 0.000 0.850 144 Q CB -0.099 28.633 28.738 -0.011 0.000 0.901 144 Q HN 0.451 nan 8.270 nan 0.000 0.429 145 I N 0.808 121.322 120.570 -0.093 0.000 2.179 145 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 145 I C 2.179 178.243 176.117 -0.089 0.000 1.088 145 I CA 1.014 62.246 61.300 -0.113 0.000 1.357 145 I CB -0.262 37.618 38.000 -0.200 0.000 1.051 145 I HN 0.202 nan 8.210 nan 0.000 0.409 146 E N 0.774 120.919 120.200 -0.092 0.000 2.110 146 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 146 E C 1.745 178.329 176.600 -0.027 0.000 0.988 146 E CA 1.264 57.629 56.400 -0.059 0.000 0.804 146 E CB -0.406 29.259 29.700 -0.058 0.000 0.745 146 E HN 0.495 nan 8.360 nan 0.000 0.458 147 D N 0.294 120.679 120.400 -0.025 0.000 2.117 147 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 147 D C 2.150 178.462 176.300 0.022 0.000 0.987 147 D CA 0.651 54.649 54.000 -0.003 0.000 0.829 147 D CB -0.217 40.573 40.800 -0.016 0.000 0.961 147 D HN 0.015 nan 8.370 nan 0.000 0.460 148 V N 0.673 120.586 119.914 -0.003 0.000 2.307 148 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 148 V C 2.686 178.819 176.094 0.065 0.000 1.045 148 V CA 0.985 63.297 62.300 0.019 0.000 1.024 148 V CB -0.454 31.337 31.823 -0.054 0.000 0.651 148 V HN 0.049 nan 8.190 nan 0.000 0.449 149 V N 0.479 120.404 119.914 0.019 0.000 2.324 149 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 149 V C 2.702 178.816 176.094 0.034 0.000 1.060 149 V CA 2.165 64.475 62.300 0.017 0.000 1.042 149 V CB -1.194 30.624 31.823 -0.009 0.000 0.650 149 V HN 0.579 nan 8.190 nan 0.000 0.450 150 A N -0.778 122.069 122.820 0.045 0.000 1.933 150 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 150 A C 2.090 179.724 177.584 0.083 0.000 1.175 150 A CA 1.976 54.044 52.037 0.050 0.000 0.628 150 A CB -0.635 18.395 19.000 0.050 0.000 0.814 150 A HN 0.553 nan 8.150 nan 0.000 0.444 151 F N 0.396 120.337 119.950 -0.016 0.000 2.163 151 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 151 F C 1.818 177.616 175.800 -0.003 0.000 1.094 151 F CA 1.268 59.262 58.000 -0.011 0.000 1.290 151 F CB -0.259 38.731 39.000 -0.017 0.000 1.017 151 F HN 0.120 nan 8.300 nan 0.000 0.483 152 L N -0.569 120.624 121.223 -0.049 0.000 2.083 152 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 152 L C 2.341 179.127 176.870 -0.140 0.000 1.083 152 L CA 0.877 55.648 54.840 -0.116 0.000 0.752 152 L CB -0.802 41.263 42.059 0.009 0.000 0.899 152 L HN 0.008 nan 8.230 nan 0.000 0.433 153 V N -0.135 119.727 119.914 -0.087 0.000 2.490 153 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 153 V C 2.636 178.663 176.094 -0.113 0.000 1.061 153 V CA 2.238 64.501 62.300 -0.061 0.000 1.064 153 V CB -0.877 30.931 31.823 -0.025 0.000 0.670 153 V HN 0.694 nan 8.190 nan 0.000 0.461 154 T N -2.190 112.242 114.554 -0.202 0.000 3.085 154 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 154 T C 0.887 175.430 174.700 -0.262 0.000 1.127 154 T CA 0.306 62.275 62.100 -0.218 0.000 1.103 154 T CB -0.459 68.270 68.868 -0.233 0.000 0.921 154 T HN 0.359 nan 8.240 nan 0.000 0.510 155 L N 1.737 122.768 121.223 -0.320 0.000 2.376 155 L HA 0.343 4.683 4.340 -0.000 0.000 0.250 155 L C 0.171 176.970 176.870 -0.118 0.000 1.335 155 L CA 0.102 54.798 54.840 -0.240 0.000 1.214 155 L CB -0.451 41.462 42.059 -0.243 0.000 1.395 155 L HN 0.124 nan 8.230 nan 0.000 0.424 156 K N 2.859 123.201 120.400 -0.097 0.000 2.502 156 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 156 K C -0.778 175.794 176.600 -0.048 0.000 0.947 156 K CA -0.528 55.722 56.287 -0.061 0.000 0.834 156 K CB 1.876 34.343 32.500 -0.055 0.000 1.112 156 K HN 0.322 nan 8.250 nan 0.000 0.427 157 E N 0.000 120.177 120.200 -0.038 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 157 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440