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 3gpt_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.420 175.510 -0.150 0.000 1.280 2 N CA 0.000 52.749 53.050 -0.501 0.000 0.885 2 N CB 0.000 38.229 38.487 -0.431 0.000 1.341 5 R N 1.137 121.395 120.500 -0.402 0.000 2.265 5 R HA -0.363 3.977 4.340 0.000 0.000 0.256 5 R C 1.624 177.688 176.300 -0.393 0.000 1.120 5 R CA 2.872 58.538 56.100 -0.723 0.000 0.956 5 R CB -1.091 28.810 30.300 -0.666 0.000 0.925 5 R HN 0.609 nan 8.270 nan 0.000 0.448 6 N N 0.012 118.600 118.700 -0.186 0.000 2.184 6 N HA -0.175 4.565 4.740 0.000 0.000 0.190 6 N C 0.956 176.374 175.510 -0.153 0.000 1.011 6 N CA 2.160 55.137 53.050 -0.121 0.000 0.867 6 N CB -0.209 38.240 38.487 -0.062 0.000 0.993 6 N HN 0.438 nan 8.380 nan 0.000 0.433 7 N N -1.978 116.581 118.700 -0.234 0.000 2.463 7 N HA -0.012 4.728 4.740 0.000 0.000 0.181 7 N C -0.013 175.108 175.510 -0.649 0.000 1.078 7 N CA 0.354 53.130 53.050 -0.456 0.000 0.902 7 N CB 0.197 38.304 38.487 -0.634 0.000 0.970 7 N HN 0.380 nan 8.380 nan 0.000 0.451 8 Y N -0.620 119.601 120.300 -0.133 0.000 2.641 8 Y HA 0.169 4.719 4.550 -0.000 0.000 0.248 8 Y C 0.215 176.128 175.900 0.022 0.000 1.170 8 Y CA -0.470 57.602 58.100 -0.046 0.000 1.201 8 Y CB 0.397 38.838 38.460 -0.032 0.000 1.232 8 Y HN 0.056 nan 8.280 nan 0.000 0.537 9 D N -1.557 118.868 120.400 0.043 0.000 2.538 9 D HA 0.152 4.792 4.640 0.000 0.000 0.231 9 D C 1.579 177.891 176.300 0.021 0.000 1.229 9 D CA 0.061 54.075 54.000 0.024 0.000 0.828 9 D CB -0.082 40.663 40.800 -0.091 0.000 1.035 9 D HN 0.235 nan 8.370 nan 0.000 0.495 10 G N 0.404 109.211 108.800 0.012 0.000 2.650 10 G HA2 0.166 4.126 3.960 0.000 0.000 0.214 10 G HA3 0.166 4.126 3.960 0.000 0.000 0.214 10 G C -0.111 174.809 174.900 0.034 0.000 1.136 10 G CA 0.508 45.620 45.100 0.020 0.000 0.789 10 G HN 0.526 nan 8.290 nan 0.000 0.536 11 D N -4.091 116.326 120.400 0.028 0.000 2.710 11 D HA 0.229 4.869 4.640 0.000 0.000 0.276 11 D C 0.330 176.624 176.300 -0.010 0.000 1.267 11 D CA -0.495 53.522 54.000 0.028 0.000 0.772 11 D CB 0.139 41.004 40.800 0.107 0.000 1.299 11 D HN -0.180 nan 8.370 nan 0.000 0.421 12 T N -0.639 113.897 114.554 -0.030 0.000 3.118 12 T HA 0.008 4.358 4.350 0.000 0.000 0.260 12 T C 1.320 175.950 174.700 -0.116 0.000 1.139 12 T CA 0.289 62.339 62.100 -0.084 0.000 1.085 12 T CB 0.035 68.854 68.868 -0.083 0.000 0.934 12 T HN 0.289 nan 8.240 nan 0.000 0.518 13 V N 2.252 122.137 119.914 -0.050 0.000 3.499 13 V HA 0.196 4.316 4.120 0.000 0.000 0.308 13 V C -0.056 175.978 176.094 -0.101 0.000 1.319 13 V CA 0.550 62.807 62.300 -0.071 0.000 1.194 13 V CB -0.713 31.125 31.823 0.026 0.000 1.072 13 V HN 0.367 nan 8.190 nan 0.000 0.426 14 T N 0.964 115.451 114.554 -0.111 0.000 2.840 14 T HA 0.462 4.812 4.350 0.000 0.000 0.287 14 T C -0.781 173.889 174.700 -0.050 0.000 0.991 14 T CA -0.197 61.885 62.100 -0.030 0.000 0.964 14 T CB 1.090 69.994 68.868 0.061 0.000 0.954 14 T HN 0.051 nan 8.240 nan 0.000 0.438 15 F N 2.883 122.854 119.950 0.035 0.000 2.399 15 F HA 0.454 4.981 4.527 0.000 0.000 0.342 15 F C 1.417 177.194 175.800 -0.037 0.000 1.106 15 F CA -0.559 57.425 58.000 -0.026 0.000 1.196 15 F CB 1.024 40.001 39.000 -0.038 0.000 1.163 15 F HN 0.568 nan 8.300 nan 0.000 0.547 16 S N 2.820 118.571 115.700 0.085 0.000 2.669 16 S HA 0.381 4.851 4.470 0.000 0.000 0.270 16 S C -2.100 172.341 174.600 -0.265 0.000 1.225 16 S CA -1.217 56.821 58.200 -0.269 0.000 0.991 16 S CB 1.212 64.306 63.200 -0.176 0.000 0.987 16 S HN 0.380 nan 8.310 nan 0.000 0.552 17 P HA 0.091 nan 4.420 nan 0.000 0.240 17 P C 0.635 177.916 177.300 -0.032 0.000 1.186 17 P CA 0.784 63.797 63.100 -0.144 0.000 0.755 17 P CB -0.559 31.113 31.700 -0.046 0.000 0.870 18 I N -5.082 115.496 120.570 0.015 0.000 4.471 18 I HA -0.321 3.849 4.170 0.000 0.000 0.057 18 I C 1.547 177.675 176.117 0.018 0.000 0.605 18 I CA 1.011 62.316 61.300 0.009 0.000 1.033 18 I CB -2.421 35.582 38.000 0.004 0.000 0.926 18 I HN 0.214 nan 8.210 nan 0.000 0.163 19 G N 2.897 111.645 108.800 -0.086 0.000 2.352 19 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 19 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 19 G C 0.282 175.204 174.900 0.037 0.000 0.991 19 G CA 1.430 46.449 45.100 -0.136 0.000 0.796 19 G HN 0.648 nan 8.290 nan 0.000 0.511 20 R N -1.247 119.230 120.500 -0.039 0.000 2.596 20 R HA 0.743 5.083 4.340 0.000 0.000 0.267 20 R C 0.064 176.206 176.300 -0.263 0.000 1.026 20 R CA -0.835 55.131 56.100 -0.224 0.000 1.087 20 R CB 1.061 31.016 30.300 -0.575 0.000 1.132 20 R HN 0.147 nan 8.270 nan 0.000 0.531 21 L N 2.745 123.754 121.223 -0.356 0.000 2.417 21 L HA 0.277 4.617 4.340 0.000 0.000 0.259 21 L C 0.118 176.759 176.870 -0.381 0.000 1.023 21 L CA -0.352 54.293 54.840 -0.325 0.000 0.901 21 L CB 0.713 42.618 42.059 -0.256 0.000 1.227 21 L HN 0.642 nan 8.230 nan 0.000 0.454 22 F N 0.206 120.001 119.950 -0.258 0.000 2.126 22 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 22 F C 2.502 177.849 175.800 -0.754 0.000 1.096 22 F CA 1.290 58.975 58.000 -0.526 0.000 1.255 22 F CB -0.144 38.489 39.000 -0.610 0.000 0.997 22 F HN 0.529 nan 8.300 nan 0.000 0.479 23 Q N 0.230 119.832 119.800 -0.330 0.000 2.135 23 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 23 Q C 2.595 178.530 176.000 -0.109 0.000 0.981 23 Q CA 1.425 57.098 55.803 -0.216 0.000 0.856 23 Q CB -0.905 27.775 28.738 -0.097 0.000 0.902 23 Q HN 0.320 nan 8.270 nan 0.000 0.425 24 V N 0.950 120.791 119.914 -0.122 0.000 2.358 24 V HA -0.226 3.894 4.120 0.000 0.000 0.246 24 V C 2.133 178.210 176.094 -0.028 0.000 1.047 24 V CA 1.771 64.031 62.300 -0.067 0.000 1.035 24 V CB -0.465 31.303 31.823 -0.092 0.000 0.658 24 V HN 0.377 nan 8.190 nan 0.000 0.452 25 E N -0.729 119.437 120.200 -0.057 0.000 2.110 25 E HA -0.216 4.134 4.350 0.000 0.000 0.193 25 E C 2.244 178.978 176.600 0.223 0.000 0.988 25 E CA 1.501 57.932 56.400 0.052 0.000 0.804 25 E CB -0.180 29.551 29.700 0.052 0.000 0.745 25 E HN 0.630 nan 8.360 nan 0.000 0.458 26 Y N 0.313 120.666 120.300 0.089 0.000 2.242 26 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 26 Y C 2.340 178.265 175.900 0.042 0.000 1.137 26 Y CA 0.581 58.723 58.100 0.070 0.000 1.181 26 Y CB -1.115 37.386 38.460 0.068 0.000 0.989 26 Y HN 0.034 nan 8.280 nan 0.000 0.527 27 A N -0.013 122.920 122.820 0.189 0.000 1.877 27 A HA -0.154 4.166 4.320 0.000 0.000 0.216 27 A C 2.215 179.852 177.584 0.088 0.000 1.186 27 A CA 1.440 53.543 52.037 0.110 0.000 0.620 27 A CB -1.025 18.017 19.000 0.071 0.000 0.822 27 A HN 0.304 nan 8.150 nan 0.000 0.443 28 L N -0.194 121.073 121.223 0.074 0.000 2.127 28 L HA -0.168 4.172 4.340 0.000 0.000 0.211 28 L C 2.320 179.228 176.870 0.064 0.000 1.089 28 L CA 2.187 57.055 54.840 0.048 0.000 0.757 28 L CB -0.871 41.209 42.059 0.034 0.000 0.899 28 L HN 0.503 nan 8.230 nan 0.000 0.434 29 E N -0.571 119.686 120.200 0.095 0.000 2.204 29 E HA -0.128 4.222 4.350 0.000 0.000 0.194 29 E C 2.188 178.820 176.600 0.054 0.000 0.989 29 E CA 1.035 57.481 56.400 0.077 0.000 0.824 29 E CB -0.092 29.659 29.700 0.085 0.000 0.756 29 E HN 0.415 nan 8.360 nan 0.000 0.477 30 A N -0.124 122.732 122.820 0.060 0.000 2.014 30 A HA -0.070 4.250 4.320 0.000 0.000 0.218 30 A C 2.118 179.730 177.584 0.047 0.000 1.163 30 A CA 0.997 53.064 52.037 0.049 0.000 0.652 30 A CB -0.420 18.614 19.000 0.057 0.000 0.808 30 A HN 0.305 nan 8.150 nan 0.000 0.449 31 I N -0.779 119.821 120.570 0.049 0.000 2.233 31 I HA -0.190 3.980 4.170 0.000 0.000 0.243 31 I C 2.329 178.470 176.117 0.040 0.000 1.093 31 I CA 1.377 62.705 61.300 0.046 0.000 1.380 31 I CB -0.148 37.873 38.000 0.036 0.000 1.067 31 I HN 0.068 nan 8.210 nan 0.000 0.413 32 K N 0.484 120.906 120.400 0.037 0.000 2.113 32 K HA -0.253 4.067 4.320 0.000 0.000 0.208 32 K C 2.089 178.708 176.600 0.031 0.000 1.047 32 K CA 1.304 57.611 56.287 0.034 0.000 0.928 32 K CB -0.259 32.261 32.500 0.035 0.000 0.716 32 K HN 0.316 nan 8.250 nan 0.000 0.446 33 Q N -0.137 119.681 119.800 0.030 0.000 2.369 33 Q HA 0.001 4.341 4.340 0.000 0.000 0.206 33 Q C 0.461 176.476 176.000 0.026 0.000 0.963 33 Q CA 0.450 56.267 55.803 0.024 0.000 0.894 33 Q CB 0.062 28.812 28.738 0.019 0.000 0.965 33 Q HN 0.288 nan 8.270 nan 0.000 0.475 34 G N 0.414 109.234 108.800 0.033 0.000 2.527 34 G HA2 0.161 4.121 3.960 0.000 0.000 0.248 34 G HA3 0.161 4.121 3.960 0.000 0.000 0.248 34 G C -0.700 174.222 174.900 0.037 0.000 1.231 34 G CA -0.334 44.788 45.100 0.037 0.000 0.838 34 G HN 0.202 nan 8.290 nan 0.000 0.570 35 S N -0.724 114.999 115.700 0.039 0.000 2.573 35 S HA 0.088 4.558 4.470 0.000 0.000 0.277 35 S C 0.631 175.258 174.600 0.045 0.000 1.346 35 S CA -0.515 57.711 58.200 0.043 0.000 1.034 35 S CB 0.893 64.123 63.200 0.051 0.000 0.879 35 S HN 0.779 nan 8.310 nan 0.000 0.528 36 V N 3.813 123.752 119.914 0.042 0.000 2.811 36 V HA 0.562 4.682 4.120 0.000 0.000 0.302 36 V C 0.360 176.479 176.094 0.042 0.000 1.063 36 V CA 0.614 62.938 62.300 0.040 0.000 1.088 36 V CB 1.395 33.238 31.823 0.033 0.000 0.982 36 V HN 1.029 nan 8.190 nan 0.000 0.485 37 T N 4.585 119.165 114.554 0.044 0.000 2.956 37 T HA 0.623 4.973 4.350 0.000 0.000 0.312 37 T C -1.426 173.303 174.700 0.047 0.000 1.151 37 T CA -0.391 61.736 62.100 0.045 0.000 1.024 37 T CB 1.438 70.338 68.868 0.054 0.000 1.140 37 T HN 0.621 nan 8.240 nan 0.000 0.473 38 V N 2.600 122.540 119.914 0.043 0.000 2.769 38 V HA 0.951 5.071 4.120 0.000 0.000 0.312 38 V C 0.598 176.726 176.094 0.056 0.000 1.061 38 V CA -0.581 61.750 62.300 0.052 0.000 0.931 38 V CB 2.070 33.922 31.823 0.047 0.000 1.010 38 V HN 1.136 nan 8.190 nan 0.000 0.433 39 G N 3.054 111.896 108.800 0.070 0.000 2.662 39 G HA2 0.812 4.772 3.960 0.000 0.000 0.302 39 G HA3 0.812 4.772 3.960 0.000 0.000 0.302 39 G C -1.439 173.513 174.900 0.087 0.000 1.389 39 G CA -0.556 44.589 45.100 0.074 0.000 0.998 39 G HN 1.090 nan 8.290 nan 0.000 0.502 40 L N -0.152 121.125 121.223 0.089 0.000 2.622 40 L HA 0.977 5.317 4.340 0.000 0.000 0.258 40 L C -1.002 175.933 176.870 0.108 0.000 0.996 40 L CA -1.467 53.436 54.840 0.106 0.000 0.858 40 L CB 2.442 44.565 42.059 0.107 0.000 1.449 40 L HN 0.837 nan 8.230 nan 0.000 0.411 41 R N 0.492 121.069 120.500 0.129 0.000 2.774 41 R HA 0.838 5.178 4.340 0.000 0.000 0.272 41 R C -0.886 175.497 176.300 0.139 0.000 1.000 41 R CA -0.062 56.117 56.100 0.133 0.000 0.906 41 R CB 1.898 32.274 30.300 0.125 0.000 1.227 41 R HN 0.944 nan 8.270 nan 0.000 0.468 42 S N 0.209 115.991 115.700 0.137 0.000 2.638 42 S HA 0.333 4.803 4.470 0.000 0.000 0.256 42 S C 0.136 174.816 174.600 0.133 0.000 1.089 42 S CA -0.841 57.431 58.200 0.120 0.000 1.020 42 S CB 0.617 63.883 63.200 0.110 0.000 1.252 42 S HN 0.712 nan 8.310 nan 0.000 0.542 43 N N 0.760 119.536 118.700 0.126 0.000 2.236 43 N HA 0.131 4.871 4.740 0.000 0.000 0.196 43 N C 0.950 176.566 175.510 0.175 0.000 1.114 43 N CA 1.088 54.210 53.050 0.120 0.000 0.859 43 N CB 0.514 39.055 38.487 0.090 0.000 0.982 43 N HN 0.851 nan 8.380 nan 0.000 0.493 44 T N -3.413 111.266 114.554 0.208 0.000 2.959 44 T HA 0.221 4.571 4.350 0.000 0.000 0.254 44 T C 0.220 174.897 174.700 -0.037 0.000 1.003 44 T CA 0.224 62.429 62.100 0.175 0.000 0.950 44 T CB 0.434 69.448 68.868 0.243 0.000 1.090 44 T HN -0.010 nan 8.240 nan 0.000 0.503 45 H N 0.386 119.489 119.070 0.055 0.000 2.977 45 H HA 0.836 5.392 4.556 0.000 0.000 0.350 45 H C -1.051 174.325 175.328 0.079 0.000 1.238 45 H CA -0.619 55.450 56.048 0.034 0.000 1.124 45 H CB 1.829 31.588 29.762 -0.006 0.000 1.866 45 H HN 0.398 nan 8.280 nan 0.000 0.550 46 A N 1.084 124.023 122.820 0.199 0.000 2.422 46 A HA 0.699 5.019 4.320 0.000 0.000 0.302 46 A C -1.377 176.266 177.584 0.099 0.000 1.041 46 A CA -0.585 51.539 52.037 0.146 0.000 0.708 46 A CB 1.071 20.164 19.000 0.155 0.000 1.257 46 A HN 0.366 nan 8.150 nan 0.000 0.414 47 V N 2.454 122.411 119.914 0.070 0.000 2.823 47 V HA 0.572 4.692 4.120 0.000 0.000 0.312 47 V C -0.524 175.580 176.094 0.017 0.000 1.072 47 V CA -0.504 61.806 62.300 0.016 0.000 0.937 47 V CB 1.860 33.682 31.823 -0.002 0.000 1.013 47 V HN 0.789 nan 8.190 nan 0.000 0.430 48 L N 3.795 125.006 121.223 -0.019 0.000 2.349 48 L HA 0.679 5.019 4.340 0.000 0.000 0.278 48 L C -1.138 175.719 176.870 -0.021 0.000 0.996 48 L CA -0.668 54.176 54.840 0.007 0.000 0.825 48 L CB 2.089 44.172 42.059 0.040 0.000 1.243 48 L HN 0.390 nan 8.230 nan 0.000 0.412 49 V N 2.714 122.625 119.914 -0.005 0.000 2.444 49 V HA 0.784 4.904 4.120 0.000 0.000 0.294 49 V C -0.142 175.956 176.094 0.007 0.000 1.022 49 V CA -0.463 61.826 62.300 -0.019 0.000 0.850 49 V CB 1.623 33.428 31.823 -0.030 0.000 0.992 49 V HN 0.819 nan 8.190 nan 0.000 0.426 50 A N 4.584 127.411 122.820 0.011 0.000 2.393 50 A HA 0.846 5.166 4.320 0.000 0.000 0.306 50 A C -1.249 176.354 177.584 0.032 0.000 1.050 50 A CA -0.650 51.405 52.037 0.030 0.000 0.724 50 A CB 1.610 20.637 19.000 0.044 0.000 1.248 50 A HN 0.819 nan 8.150 nan 0.000 0.424 51 L N 2.281 123.528 121.223 0.041 0.000 2.283 51 L HA 0.352 4.692 4.340 0.000 0.000 0.287 51 L C 0.051 176.974 176.870 0.089 0.000 1.073 51 L CA 0.141 55.014 54.840 0.055 0.000 0.822 51 L CB 0.130 42.219 42.059 0.050 0.000 1.186 51 L HN 0.602 nan 8.230 nan 0.000 0.436 52 K N 5.597 126.070 120.400 0.121 0.000 2.339 52 K HA 0.265 4.585 4.320 0.000 0.000 0.286 52 K C -0.196 176.575 176.600 0.286 0.000 1.050 52 K CA -0.373 56.024 56.287 0.184 0.000 0.956 52 K CB 0.960 33.587 32.500 0.211 0.000 0.990 52 K HN 0.540 nan 8.250 nan 0.000 0.475 53 R N 2.902 123.491 120.500 0.148 0.000 2.428 53 R HA 0.116 4.456 4.340 0.000 0.000 0.294 53 R C -0.493 175.715 176.300 -0.153 0.000 1.000 53 R CA -0.613 55.515 56.100 0.046 0.000 0.960 53 R CB 0.682 30.991 30.300 0.016 0.000 1.076 53 R HN 0.779 nan 8.270 nan 0.000 0.475 54 N N 2.903 121.349 118.700 -0.422 0.000 2.319 54 N HA 0.236 4.976 4.740 0.000 0.000 0.305 54 N C -0.289 175.040 175.510 -0.301 0.000 1.103 54 N CA -0.467 52.215 53.050 -0.612 0.000 0.815 54 N CB 1.924 39.572 38.487 -1.399 0.000 1.288 54 N HN 0.553 nan 8.380 nan 0.000 0.493 55 A N 1.569 124.261 122.820 -0.213 0.000 1.835 55 A HA 0.064 4.384 4.320 0.000 0.000 0.213 55 A C 0.086 177.605 177.584 -0.108 0.000 1.210 55 A CA 1.280 53.244 52.037 -0.122 0.000 0.605 55 A CB -0.603 18.347 19.000 -0.083 0.000 0.860 55 A HN 0.791 nan 8.150 nan 0.000 0.447 56 D N -2.968 117.367 120.400 -0.108 0.000 2.621 56 D HA 0.515 5.155 4.640 0.000 0.000 0.255 56 D C 0.050 176.300 176.300 -0.083 0.000 1.122 56 D CA -0.453 53.504 54.000 -0.072 0.000 1.096 56 D CB 0.826 41.600 40.800 -0.043 0.000 1.282 56 D HN 0.033 nan 8.370 nan 0.000 0.619 57 E N -0.449 119.729 120.200 -0.035 0.000 2.479 57 E HA 0.180 4.530 4.350 0.000 0.000 0.193 57 E C 0.396 177.004 176.600 0.014 0.000 1.049 57 E CA 0.271 56.671 56.400 -0.001 0.000 0.870 57 E CB 0.207 29.919 29.700 0.021 0.000 0.944 57 E HN 0.182 nan 8.360 nan 0.000 0.492 58 L N -0.655 120.565 121.223 -0.005 0.000 2.693 58 L HA 0.237 4.577 4.340 0.000 0.000 0.235 58 L C 0.752 177.622 176.870 -0.001 0.000 1.127 58 L CA 0.030 54.874 54.840 0.006 0.000 0.914 58 L CB 0.200 42.259 42.059 0.001 0.000 1.193 58 L HN -0.043 nan 8.230 nan 0.000 0.502 59 S N -1.399 114.282 115.700 -0.031 0.000 2.722 59 S HA 0.672 5.142 4.470 0.000 0.000 0.292 59 S C 0.448 175.025 174.600 -0.038 0.000 1.135 59 S CA -0.154 58.019 58.200 -0.045 0.000 1.003 59 S CB 1.595 64.744 63.200 -0.086 0.000 1.067 59 S HN 0.209 nan 8.310 nan 0.000 0.546 64 Q N 4.025 123.878 119.800 0.089 0.000 2.757 64 Q HA -0.082 4.258 4.340 0.000 0.000 0.366 64 Q C 0.164 176.215 176.000 0.085 0.000 1.083 64 Q CA 0.465 56.309 55.803 0.069 0.000 1.146 64 Q CB 0.642 29.402 28.738 0.037 0.000 1.060 64 Q HN 0.612 nan 8.270 nan 0.000 0.416 65 K N 3.811 124.254 120.400 0.072 0.000 2.448 65 K HA -0.004 4.316 4.320 0.000 0.000 0.278 65 K C -0.300 176.338 176.600 0.063 0.000 1.009 65 K CA 0.194 56.522 56.287 0.068 0.000 0.995 65 K CB 0.779 33.313 32.500 0.057 0.000 0.917 65 K HN 0.488 nan 8.250 nan 0.000 0.481 66 K N 3.142 123.581 120.400 0.066 0.000 2.413 66 K HA 0.252 4.572 4.320 0.000 0.000 0.204 66 K C -0.223 176.418 176.600 0.069 0.000 1.041 66 K CA -0.111 56.215 56.287 0.064 0.000 1.082 66 K CB 0.361 32.901 32.500 0.066 0.000 0.871 66 K HN 0.610 nan 8.250 nan 0.000 0.535 67 I N 1.667 122.283 120.570 0.076 0.000 2.466 67 I HA 0.378 4.548 4.170 0.000 0.000 0.289 67 I C -0.877 175.301 176.117 0.102 0.000 1.026 67 I CA -1.158 60.206 61.300 0.107 0.000 1.078 67 I CB 1.705 39.786 38.000 0.134 0.000 1.249 67 I HN -0.205 nan 8.210 nan 0.000 0.429 68 I N 5.677 126.286 120.570 0.066 0.000 2.465 68 I HA 0.314 4.484 4.170 0.000 0.000 0.291 68 I C -0.047 175.973 176.117 -0.162 0.000 1.014 68 I CA -0.517 60.777 61.300 -0.010 0.000 1.093 68 I CB 1.828 39.801 38.000 -0.044 0.000 1.267 68 I HN 0.460 nan 8.210 nan 0.000 0.431 69 K N 4.487 124.766 120.400 -0.201 0.000 2.276 69 K HA 0.287 4.607 4.320 0.000 0.000 0.283 69 K C -0.045 176.313 176.600 -0.402 0.000 1.044 69 K CA -0.270 55.684 56.287 -0.556 0.000 0.944 69 K CB 0.927 33.303 32.500 -0.206 0.000 1.012 69 K HN 0.839 nan 8.250 nan 0.000 0.472 70 C N 2.885 121.883 119.300 -0.504 0.000 2.791 70 C HA 0.276 4.736 4.460 0.000 0.000 0.288 70 C C 0.242 175.090 174.990 -0.237 0.000 1.271 70 C CA -0.150 58.681 59.018 -0.312 0.000 1.726 70 C CB -0.481 27.071 27.740 -0.313 0.000 2.145 70 C HN 0.930 nan 8.230 nan 0.000 0.572 71 D N -1.436 118.804 120.400 -0.267 0.000 2.764 71 D HA 0.076 4.716 4.640 0.000 0.000 0.293 71 D C 0.029 176.295 176.300 -0.057 0.000 1.287 71 D CA -0.314 53.622 54.000 -0.107 0.000 0.768 71 D CB 0.553 41.333 40.800 -0.033 0.000 1.288 71 D HN -0.214 nan 8.370 nan 0.000 0.426 72 E N -0.489 119.766 120.200 0.092 0.000 2.265 72 E HA -0.156 4.194 4.350 0.000 0.000 0.196 72 E C 0.931 177.659 176.600 0.213 0.000 0.996 72 E CA 1.234 57.717 56.400 0.138 0.000 0.832 72 E CB -0.335 29.443 29.700 0.130 0.000 0.756 72 E HN 0.593 nan 8.360 nan 0.000 0.491 73 H N -2.869 116.237 119.070 0.060 0.000 2.784 73 H HA 0.528 5.084 4.556 0.000 0.000 0.273 73 H C 0.503 175.891 175.328 0.099 0.000 1.112 73 H CA -0.356 55.758 56.048 0.111 0.000 1.162 73 H CB 0.477 30.298 29.762 0.098 0.000 1.586 73 H HN -0.118 nan 8.280 nan 0.000 0.548 74 M N 0.793 120.143 119.600 -0.417 0.000 2.520 74 M HA 0.569 5.049 4.480 0.000 0.000 0.283 74 M C -1.555 174.306 176.300 -0.731 0.000 1.237 74 M CA -0.463 54.561 55.300 -0.461 0.000 0.885 74 M CB 2.606 34.825 32.600 -0.635 0.000 1.727 74 M HN 0.463 nan 8.290 nan 0.000 0.468 75 G N 2.530 110.939 108.800 -0.652 0.000 2.506 75 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 75 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 75 G C -2.325 172.449 174.900 -0.211 0.000 1.425 75 G CA -0.767 43.736 45.100 -0.996 0.000 0.788 75 G HN 1.014 nan 8.290 nan 0.000 0.490 76 L N -1.741 119.427 121.223 -0.091 0.000 2.502 76 L HA 0.989 5.329 4.340 0.000 0.000 0.253 76 L C -0.596 176.328 176.870 0.091 0.000 1.070 76 L CA -0.916 53.944 54.840 0.033 0.000 0.871 76 L CB 1.844 43.881 42.059 -0.038 0.000 1.487 76 L HN 0.990 nan 8.230 nan 0.000 0.408 77 S N 1.189 116.940 115.700 0.086 0.000 2.536 77 S HA 0.815 5.285 4.470 0.000 0.000 0.298 77 S C -0.718 173.927 174.600 0.075 0.000 1.083 77 S CA -0.731 57.520 58.200 0.084 0.000 0.995 77 S CB 1.833 65.084 63.200 0.085 0.000 1.058 77 S HN 0.886 nan 8.310 nan 0.000 0.488 78 L N -0.502 120.764 121.223 0.072 0.000 2.333 78 L HA 1.069 5.409 4.340 0.000 0.000 0.269 78 L C -0.550 176.366 176.870 0.076 0.000 1.010 78 L CA -1.139 53.748 54.840 0.078 0.000 0.818 78 L CB 1.575 43.675 42.059 0.069 0.000 1.306 78 L HN 0.979 nan 8.230 nan 0.000 0.430 79 A N 1.062 123.931 122.820 0.082 0.000 2.530 79 A HA 0.899 5.219 4.320 0.000 0.000 0.279 79 A C 0.055 177.682 177.584 0.073 0.000 1.109 79 A CA 0.307 52.386 52.037 0.070 0.000 0.763 79 A CB 0.324 19.362 19.000 0.064 0.000 1.257 79 A HN 1.878 nan 8.150 nan 0.000 0.424 80 G N 0.529 109.368 108.800 0.065 0.000 2.225 80 G HA2 0.167 4.127 3.960 0.000 0.000 0.203 80 G HA3 0.167 4.127 3.960 0.000 0.000 0.203 80 G C -0.856 174.082 174.900 0.064 0.000 1.335 80 G CA -0.621 44.518 45.100 0.066 0.000 1.183 80 G HN 1.028 nan 8.290 nan 0.000 0.488 81 L N 1.994 123.261 121.223 0.073 0.000 2.530 81 L HA 0.380 4.720 4.340 0.000 0.000 0.273 81 L C 2.161 179.074 176.870 0.072 0.000 1.141 81 L CA 0.283 55.162 54.840 0.066 0.000 0.905 81 L CB 0.768 42.869 42.059 0.069 0.000 1.202 81 L HN 0.914 nan 8.230 nan 0.000 0.473 82 A N 6.347 129.200 122.820 0.055 0.000 1.873 82 A HA -0.118 4.202 4.320 0.000 0.000 0.218 82 A C -0.184 177.433 177.584 0.055 0.000 1.193 82 A CA 1.508 53.576 52.037 0.052 0.000 0.629 82 A CB -1.385 17.639 19.000 0.039 0.000 0.826 82 A HN 0.633 nan 8.150 nan 0.000 0.447 83 P HA -0.162 nan 4.420 nan 0.000 0.216 83 P C 0.437 177.784 177.300 0.079 0.000 1.154 83 P CA 1.677 64.807 63.100 0.051 0.000 0.865 83 P CB -0.169 31.553 31.700 0.037 0.000 0.789 84 D N -1.158 119.309 120.400 0.112 0.000 2.178 84 D HA -0.103 4.537 4.640 0.000 0.000 0.201 84 D C 1.950 178.347 176.300 0.160 0.000 0.980 84 D CA 1.374 55.498 54.000 0.207 0.000 0.842 84 D CB -0.766 40.204 40.800 0.283 0.000 0.948 84 D HN 0.098 nan 8.370 nan 0.000 0.472 85 A N 0.509 123.389 122.820 0.100 0.000 1.929 85 A HA -0.135 4.185 4.320 0.000 0.000 0.216 85 A C 2.151 179.747 177.584 0.020 0.000 1.176 85 A CA 1.280 53.346 52.037 0.049 0.000 0.628 85 A CB -0.388 18.643 19.000 0.052 0.000 0.816 85 A HN 0.128 nan 8.150 nan 0.000 0.444 86 R N -0.275 120.248 120.500 0.038 0.000 2.066 86 R HA -0.087 4.253 4.340 0.000 0.000 0.232 86 R C 1.867 178.185 176.300 0.030 0.000 1.131 86 R CA 1.778 57.894 56.100 0.026 0.000 0.955 86 R CB -0.414 29.905 30.300 0.032 0.000 0.851 86 R HN 0.265 nan 8.270 nan 0.000 0.432 87 V N 1.432 121.383 119.914 0.061 0.000 2.295 87 V HA -0.253 3.867 4.120 0.000 0.000 0.246 87 V C 2.367 178.486 176.094 0.042 0.000 1.049 87 V CA 1.754 64.102 62.300 0.080 0.000 1.024 87 V CB -0.385 31.537 31.823 0.165 0.000 0.648 87 V HN 0.348 nan 8.190 nan 0.000 0.447 88 L N 0.614 121.818 121.223 -0.031 0.000 2.093 88 L HA -0.119 4.221 4.340 0.000 0.000 0.208 88 L C 2.695 179.514 176.870 -0.084 0.000 1.085 88 L CA 1.709 56.457 54.840 -0.154 0.000 0.755 88 L CB -0.649 41.199 42.059 -0.351 0.000 0.904 88 L HN 0.549 nan 8.230 nan 0.000 0.435 89 S N -0.905 114.750 115.700 -0.074 0.000 2.387 89 S HA -0.183 4.287 4.470 0.000 0.000 0.226 89 S C 1.820 176.385 174.600 -0.059 0.000 1.026 89 S CA 1.035 59.183 58.200 -0.086 0.000 0.972 89 S CB -0.591 62.561 63.200 -0.080 0.000 0.814 89 S HN 0.440 nan 8.310 nan 0.000 0.477 90 N N 0.745 119.436 118.700 -0.015 0.000 2.120 90 N HA -0.204 4.536 4.740 0.000 0.000 0.188 90 N C 1.704 177.225 175.510 0.017 0.000 1.024 90 N CA 1.637 54.687 53.050 0.001 0.000 0.852 90 N CB -0.427 38.076 38.487 0.027 0.000 1.003 90 N HN 0.655 nan 8.380 nan 0.000 0.424 91 Y N 0.990 121.242 120.300 -0.081 0.000 2.181 91 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 91 Y C 2.355 178.197 175.900 -0.096 0.000 1.146 91 Y CA 1.061 59.110 58.100 -0.085 0.000 1.164 91 Y CB -0.318 38.075 38.460 -0.110 0.000 0.982 91 Y HN 0.050 nan 8.280 nan 0.000 0.515 92 L N 0.977 122.097 121.223 -0.171 0.000 2.093 92 L HA -0.140 4.200 4.340 0.000 0.000 0.208 92 L C 2.327 179.062 176.870 -0.227 0.000 1.085 92 L CA 1.617 56.304 54.840 -0.255 0.000 0.755 92 L CB -0.687 41.264 42.059 -0.180 0.000 0.904 92 L HN 0.137 nan 8.230 nan 0.000 0.435 93 R N -1.048 119.355 120.500 -0.162 0.000 2.081 93 R HA -0.169 4.171 4.340 0.000 0.000 0.235 93 R C 2.217 178.452 176.300 -0.107 0.000 1.131 93 R CA 1.792 57.819 56.100 -0.123 0.000 0.960 93 R CB -0.325 29.922 30.300 -0.088 0.000 0.856 93 R HN 0.561 nan 8.270 nan 0.000 0.436 94 Q N -0.081 119.639 119.800 -0.134 0.000 2.079 94 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 94 Q C 2.153 178.083 176.000 -0.118 0.000 0.974 94 Q CA 0.927 56.667 55.803 -0.106 0.000 0.840 94 Q CB 0.043 28.716 28.738 -0.109 0.000 0.898 94 Q HN 0.272 nan 8.270 nan 0.000 0.430 95 Q N 0.035 119.671 119.800 -0.273 0.000 2.124 95 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 95 Q C 2.212 178.187 176.000 -0.041 0.000 0.977 95 Q CA 1.001 56.675 55.803 -0.216 0.000 0.850 95 Q CB -0.551 27.947 28.738 -0.402 0.000 0.901 95 Q HN 0.427 nan 8.270 nan 0.000 0.429 96 C N 0.735 119.999 119.300 -0.060 0.000 2.446 96 C HA -0.082 4.378 4.460 0.000 0.000 0.277 96 C C 2.553 177.574 174.990 0.052 0.000 1.275 96 C CA 0.562 59.590 59.018 0.018 0.000 1.727 96 C CB -1.242 26.497 27.740 -0.002 0.000 2.010 96 C HN 0.617 nan 8.230 nan 0.000 0.486 97 N N -0.898 117.820 118.700 0.030 0.000 2.084 97 N HA -0.209 4.531 4.740 0.000 0.000 0.190 97 N C 1.797 177.349 175.510 0.071 0.000 1.030 97 N CA 1.389 54.462 53.050 0.038 0.000 0.849 97 N CB -0.258 38.243 38.487 0.023 0.000 1.012 97 N HN 0.635 nan 8.380 nan 0.000 0.423 98 Y N 1.387 121.676 120.300 -0.019 0.000 2.128 98 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 98 Y C 2.876 178.818 175.900 0.071 0.000 1.154 98 Y CA 1.819 59.924 58.100 0.009 0.000 1.149 98 Y CB -0.738 37.725 38.460 0.005 0.000 0.976 98 Y HN -0.011 nan 8.280 nan 0.000 0.505 99 S N -1.027 114.794 115.700 0.201 0.000 2.370 99 S HA -0.215 4.255 4.470 0.000 0.000 0.226 99 S C 2.230 176.888 174.600 0.096 0.000 1.033 99 S CA 1.766 60.083 58.200 0.195 0.000 1.011 99 S CB -0.593 62.688 63.200 0.136 0.000 0.852 99 S HN 0.596 nan 8.310 nan 0.000 0.457 100 S N 1.410 117.128 115.700 0.030 0.000 2.345 100 S HA 0.065 4.535 4.470 0.000 0.000 0.220 100 S C 1.839 176.404 174.600 -0.060 0.000 1.031 100 S CA 1.342 59.537 58.200 -0.008 0.000 0.996 100 S CB -0.521 62.675 63.200 -0.006 0.000 0.882 100 S HN 0.451 nan 8.310 nan 0.000 0.445 101 L N 0.986 122.147 121.223 -0.103 0.000 2.017 101 L HA -0.074 4.266 4.340 0.000 0.000 0.208 101 L C 2.333 179.045 176.870 -0.262 0.000 1.073 101 L CA 0.966 55.713 54.840 -0.155 0.000 0.745 101 L CB -0.637 41.336 42.059 -0.144 0.000 0.894 101 L HN 0.195 nan 8.230 nan 0.000 0.432 102 V N -1.425 118.223 119.914 -0.443 0.000 2.446 102 V HA -0.151 3.969 4.120 0.000 0.000 0.244 102 V C 1.589 177.251 176.094 -0.719 0.000 1.039 102 V CA 1.581 63.463 62.300 -0.696 0.000 1.045 102 V CB -0.270 30.844 31.823 -1.181 0.000 0.681 102 V HN 0.274 nan 8.190 nan 0.000 0.459 103 F N -0.726 119.111 119.950 -0.188 0.000 2.682 103 F HA 0.348 4.875 4.527 0.000 0.000 0.308 103 F C 1.191 176.940 175.800 -0.086 0.000 1.093 103 F CA 0.145 58.078 58.000 -0.111 0.000 1.244 103 F CB -0.455 38.495 39.000 -0.082 0.000 1.052 103 F HN 0.167 nan 8.300 nan 0.000 0.573 104 N N 1.757 120.478 118.700 0.035 0.000 2.721 104 N HA -0.262 4.478 4.740 0.000 0.000 0.249 104 N C 0.019 175.543 175.510 0.023 0.000 1.072 104 N CA 0.084 53.139 53.050 0.007 0.000 0.710 104 N CB -0.332 38.151 38.487 -0.006 0.000 0.993 104 N HN 0.380 nan 8.380 nan 0.000 0.547 105 R N 1.113 121.639 120.500 0.042 0.000 2.575 105 R HA 0.295 4.635 4.340 0.000 0.000 0.293 105 R C -0.952 175.325 176.300 -0.039 0.000 0.983 105 R CA -0.708 55.394 56.100 0.003 0.000 0.887 105 R CB 1.014 31.329 30.300 0.025 0.000 1.184 105 R HN 0.062 nan 8.270 nan 0.000 0.445 106 K N 3.222 123.548 120.400 -0.123 0.000 2.298 106 K HA 0.103 4.423 4.320 0.000 0.000 0.280 106 K C -0.198 176.330 176.600 -0.119 0.000 1.032 106 K CA -0.548 55.588 56.287 -0.251 0.000 0.958 106 K CB 0.736 32.875 32.500 -0.601 0.000 0.978 106 K HN 0.303 nan 8.250 nan 0.000 0.472 107 L N 3.029 124.277 121.223 0.042 0.000 2.513 107 L HA 0.052 4.392 4.340 0.000 0.000 0.272 107 L C -0.236 176.706 176.870 0.120 0.000 1.187 107 L CA 0.558 55.451 54.840 0.087 0.000 0.895 107 L CB 0.217 42.332 42.059 0.094 0.000 1.147 107 L HN 0.747 nan 8.230 nan 0.000 0.483 108 A N 4.855 127.674 122.820 -0.001 0.000 2.488 108 A HA 0.276 4.596 4.320 0.000 0.000 0.249 108 A C 1.298 178.811 177.584 -0.117 0.000 1.083 108 A CA -0.088 51.909 52.037 -0.067 0.000 0.768 108 A CB 0.308 19.247 19.000 -0.103 0.000 1.017 108 A HN 0.790 nan 8.150 nan 0.000 0.496 109 V N 2.351 122.146 119.914 -0.199 0.000 2.380 109 V HA -0.263 3.857 4.120 0.000 0.000 0.251 109 V C 2.438 178.370 176.094 -0.271 0.000 1.063 109 V CA 2.526 64.686 62.300 -0.232 0.000 1.055 109 V CB -0.877 30.779 31.823 -0.278 0.000 0.657 109 V HN 1.097 nan 8.190 nan 0.000 0.455 110 E N 0.120 120.114 120.200 -0.342 0.000 2.150 110 E HA -0.267 4.083 4.350 0.000 0.000 0.193 110 E C 2.333 178.689 176.600 -0.407 0.000 0.985 110 E CA 1.186 57.367 56.400 -0.365 0.000 0.814 110 E CB -0.007 29.520 29.700 -0.288 0.000 0.752 110 E HN 0.508 nan 8.360 nan 0.000 0.466 111 R N 0.208 120.602 120.500 -0.177 0.000 2.073 111 R HA -0.020 4.320 4.340 0.000 0.000 0.229 111 R C 2.136 178.406 176.300 -0.050 0.000 1.120 111 R CA 1.394 57.481 56.100 -0.022 0.000 0.967 111 R CB -0.374 29.923 30.300 -0.005 0.000 0.862 111 R HN 0.188 nan 8.270 nan 0.000 0.436 112 A N -0.058 122.699 122.820 -0.104 0.000 1.908 112 A HA -0.064 4.256 4.320 0.000 0.000 0.218 112 A C 2.355 179.881 177.584 -0.098 0.000 1.181 112 A CA 1.718 53.694 52.037 -0.101 0.000 0.627 112 A CB -1.424 17.498 19.000 -0.130 0.000 0.818 112 A HN 0.555 nan 8.150 nan 0.000 0.445 113 G N -1.309 107.395 108.800 -0.159 0.000 2.418 113 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 113 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 113 G C 1.474 176.343 174.900 -0.052 0.000 1.158 113 G CA 1.147 46.166 45.100 -0.134 0.000 0.771 113 G HN 0.651 nan 8.290 nan 0.000 0.545 114 H N 0.406 119.474 119.070 -0.002 0.000 2.353 114 H HA 0.059 4.615 4.556 -0.000 0.000 0.300 114 H C 2.741 178.084 175.328 0.025 0.000 1.090 114 H CA 0.916 56.970 56.048 0.010 0.000 1.327 114 H CB -0.409 29.350 29.762 -0.006 0.000 1.383 114 H HN 0.283 nan 8.280 nan 0.000 0.508 115 L N 0.056 121.368 121.223 0.148 0.000 2.056 115 L HA -0.153 4.187 4.340 0.000 0.000 0.207 115 L C 2.646 179.602 176.870 0.142 0.000 1.078 115 L CA 0.749 55.681 54.840 0.153 0.000 0.749 115 L CB -0.465 41.674 42.059 0.133 0.000 0.901 115 L HN 0.146 nan 8.230 nan 0.000 0.433 116 L N -0.785 120.468 121.223 0.050 0.000 2.017 116 L HA -0.280 4.060 4.340 0.000 0.000 0.208 116 L C 2.976 179.858 176.870 0.020 0.000 1.073 116 L CA 1.299 56.076 54.840 -0.106 0.000 0.745 116 L CB -0.693 41.162 42.059 -0.340 0.000 0.894 116 L HN 0.518 nan 8.230 nan 0.000 0.432 117 C N 0.606 119.991 119.300 0.142 0.000 2.393 117 C HA -0.225 4.235 4.460 0.000 0.000 0.276 117 C C 2.455 177.516 174.990 0.119 0.000 1.215 117 C CA 1.519 60.654 59.018 0.194 0.000 1.743 117 C CB -0.746 27.095 27.740 0.168 0.000 2.044 117 C HN 0.537 nan 8.230 nan 0.000 0.464 118 D N 0.212 120.661 120.400 0.082 0.000 2.144 118 D HA -0.126 4.514 4.640 0.000 0.000 0.199 118 D C 2.281 178.583 176.300 0.003 0.000 0.984 118 D CA 1.190 55.217 54.000 0.045 0.000 0.834 118 D CB -0.523 40.304 40.800 0.045 0.000 0.955 118 D HN 0.640 nan 8.370 nan 0.000 0.465 119 K N 0.366 120.727 120.400 -0.064 0.000 2.097 119 K HA -0.034 4.286 4.320 0.000 0.000 0.205 119 K C 1.919 178.501 176.600 -0.031 0.000 1.050 119 K CA 0.991 57.173 56.287 -0.176 0.000 0.938 119 K CB 0.059 32.256 32.500 -0.505 0.000 0.718 119 K HN 0.026 nan 8.250 nan 0.000 0.442 120 A N 1.010 123.845 122.820 0.025 0.000 1.929 120 A HA -0.154 4.166 4.320 0.000 0.000 0.216 120 A C 2.058 179.744 177.584 0.171 0.000 1.176 120 A CA 0.968 53.124 52.037 0.198 0.000 0.628 120 A CB -0.448 18.739 19.000 0.311 0.000 0.816 120 A HN 0.326 nan 8.150 nan 0.000 0.444 121 Q N 0.522 120.383 119.800 0.101 0.000 2.135 121 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 121 Q C 1.773 177.799 176.000 0.043 0.000 0.981 121 Q CA 2.055 57.895 55.803 0.061 0.000 0.856 121 Q CB -0.223 28.542 28.738 0.045 0.000 0.902 121 Q HN 0.724 nan 8.270 nan 0.000 0.425 122 K N 0.173 120.599 120.400 0.043 0.000 2.152 122 K HA -0.068 4.252 4.320 0.000 0.000 0.206 122 K C 1.348 177.959 176.600 0.018 0.000 1.048 122 K CA 1.113 57.413 56.287 0.023 0.000 0.933 122 K CB -0.073 32.434 32.500 0.012 0.000 0.721 122 K HN 0.270 nan 8.250 nan 0.000 0.447 123 N N 0.788 119.517 118.700 0.047 0.000 2.375 123 N HA -0.025 4.715 4.740 0.000 0.000 0.220 123 N C 0.331 175.832 175.510 -0.014 0.000 1.170 123 N CA 0.787 53.838 53.050 0.002 0.000 0.833 123 N CB 0.560 39.041 38.487 -0.011 0.000 1.069 123 N HN 0.304 nan 8.380 nan 0.000 0.479 124 T N -4.441 110.103 114.554 -0.016 0.000 3.186 124 T HA 0.090 4.440 4.350 0.000 0.000 0.292 124 T C 0.942 175.593 174.700 -0.081 0.000 0.915 124 T CA -0.301 61.769 62.100 -0.051 0.000 0.902 124 T CB 0.419 69.261 68.868 -0.043 0.000 1.192 124 T HN 0.007 nan 8.240 nan 0.000 0.563 125 Q N 0.582 120.350 119.800 -0.052 0.000 2.140 125 Q HA 0.428 4.768 4.340 0.000 0.000 0.227 125 Q C -0.668 175.318 176.000 -0.023 0.000 0.798 125 Q CA -0.129 55.641 55.803 -0.055 0.000 0.987 125 Q CB 1.036 29.756 28.738 -0.031 0.000 1.161 125 Q HN 0.399 nan 8.270 nan 0.000 0.480 126 S N 0.212 115.907 115.700 -0.009 0.000 2.500 126 S HA 0.302 4.772 4.470 0.000 0.000 0.301 126 S C -1.233 173.401 174.600 0.056 0.000 1.092 126 S CA -0.609 57.606 58.200 0.025 0.000 1.030 126 S CB 0.983 64.189 63.200 0.010 0.000 1.031 126 S HN 0.278 nan 8.310 nan 0.000 0.483 127 Y N 2.118 122.391 120.300 -0.045 0.000 2.480 127 Y HA 0.404 4.954 4.550 -0.000 0.000 0.338 127 Y C 1.386 177.261 175.900 -0.042 0.000 1.220 127 Y CA 1.526 59.600 58.100 -0.043 0.000 1.430 127 Y CB 0.077 38.516 38.460 -0.034 0.000 1.311 127 Y HN 0.964 nan 8.280 nan 0.000 0.575 128 G N 2.415 110.793 108.800 -0.704 0.000 2.336 128 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 128 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 128 G C 0.568 175.295 174.900 -0.288 0.000 1.053 128 G CA 0.165 44.927 45.100 -0.564 0.000 0.625 128 G HN 1.283 nan 8.290 nan 0.000 0.511 129 G N -0.057 108.626 108.800 -0.195 0.000 2.557 129 G HA2 0.746 4.706 3.960 0.000 0.000 0.292 129 G HA3 0.746 4.706 3.960 0.000 0.000 0.292 129 G C -0.009 174.801 174.900 -0.149 0.000 1.237 129 G CA 0.074 45.079 45.100 -0.158 0.000 0.978 129 G HN 1.201 nan 8.290 nan 0.000 0.498 130 R N -0.740 119.662 120.500 -0.164 0.000 2.771 130 R HA 0.592 4.932 4.340 0.000 0.000 0.274 130 R C -3.147 173.050 176.300 -0.172 0.000 0.987 130 R CA -1.654 54.362 56.100 -0.139 0.000 0.908 130 R CB 1.510 31.736 30.300 -0.125 0.000 1.213 130 R HN 0.244 nan 8.270 nan 0.000 0.468 131 P HA 0.068 nan 4.420 nan 0.000 0.272 131 P C -1.139 176.116 177.300 -0.075 0.000 1.240 131 P CA -0.259 62.813 63.100 -0.046 0.000 0.791 131 P CB 0.229 31.932 31.700 0.004 0.000 0.978 132 Y N -0.328 119.998 120.300 0.043 0.000 2.346 132 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 132 Y C 1.789 177.727 175.900 0.064 0.000 1.178 132 Y CA 0.604 58.747 58.100 0.070 0.000 1.331 132 Y CB 0.192 38.739 38.460 0.145 0.000 1.253 132 Y HN 0.397 nan 8.280 nan 0.000 0.529 133 G N 2.292 111.200 108.800 0.180 0.000 4.420 133 G HA2 0.433 4.393 3.960 0.000 0.000 0.299 133 G HA3 0.433 4.393 3.960 0.000 0.000 0.299 133 G C -1.302 173.681 174.900 0.138 0.000 1.343 133 G CA -0.122 45.053 45.100 0.126 0.000 1.272 133 G HN 0.495 nan 8.290 nan 0.000 0.610 134 V N -0.333 119.693 119.914 0.186 0.000 3.120 134 V HA 0.879 4.999 4.120 0.000 0.000 0.303 134 V C -0.106 176.104 176.094 0.193 0.000 1.238 134 V CA -0.249 62.155 62.300 0.173 0.000 1.008 134 V CB 2.246 34.181 31.823 0.188 0.000 1.064 134 V HN 0.450 nan 8.190 nan 0.000 0.434 135 G N 4.202 113.090 108.800 0.148 0.000 2.417 135 G HA2 0.764 4.724 3.960 0.000 0.000 0.334 135 G HA3 0.764 4.724 3.960 0.000 0.000 0.334 135 G C -1.579 173.455 174.900 0.223 0.000 1.150 135 G CA -0.675 44.508 45.100 0.139 0.000 0.923 135 G HN 0.808 nan 8.290 nan 0.000 0.485 136 L N 0.564 121.974 121.223 0.312 0.000 2.422 136 L HA 0.503 4.843 4.340 0.000 0.000 0.264 136 L C -0.741 176.234 176.870 0.176 0.000 0.984 136 L CA -0.728 54.251 54.840 0.232 0.000 0.819 136 L CB 2.550 44.731 42.059 0.203 0.000 1.330 136 L HN 0.226 nan 8.230 nan 0.000 0.410 137 L N 3.883 125.174 121.223 0.112 0.000 2.319 137 L HA 0.547 4.887 4.340 0.000 0.000 0.281 137 L C -0.992 175.924 176.870 0.076 0.000 1.005 137 L CA -0.498 54.398 54.840 0.094 0.000 0.828 137 L CB 1.886 43.996 42.059 0.086 0.000 1.227 137 L HN 0.417 nan 8.230 nan 0.000 0.415 138 I N 4.976 125.582 120.570 0.060 0.000 2.354 138 I HA 0.436 4.606 4.170 0.000 0.000 0.292 138 I C 0.041 176.196 176.117 0.063 0.000 0.989 138 I CA -0.231 61.089 61.300 0.032 0.000 1.188 138 I CB 1.611 39.597 38.000 -0.025 0.000 1.342 138 I HN 0.405 nan 8.210 nan 0.000 0.457 139 I N 2.413 123.044 120.570 0.102 0.000 2.646 139 I HA 1.069 5.239 4.170 0.000 0.000 0.299 139 I C -0.077 176.132 176.117 0.152 0.000 1.036 139 I CA -0.417 60.971 61.300 0.146 0.000 1.074 139 I CB 2.206 40.314 38.000 0.180 0.000 1.258 139 I HN 0.623 nan 8.210 nan 0.000 0.430 140 G N 2.987 111.895 108.800 0.179 0.000 2.601 140 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 140 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 140 G C -2.664 172.417 174.900 0.301 0.000 1.456 140 G CA -0.587 44.622 45.100 0.183 0.000 0.804 140 G HN 0.673 nan 8.290 nan 0.000 0.499 141 Y N 1.888 122.300 120.300 0.187 0.000 2.332 141 Y HA 0.515 5.065 4.550 -0.000 0.000 0.326 141 Y C -0.471 175.567 175.900 0.230 0.000 0.978 141 Y CA -0.727 57.477 58.100 0.174 0.000 1.205 141 Y CB 1.360 39.865 38.460 0.076 0.000 1.131 141 Y HN 0.869 nan 8.280 nan 0.000 0.462 142 D N 2.018 122.378 120.400 -0.066 0.000 2.726 142 D HA 0.261 4.901 4.640 0.000 0.000 0.241 142 D C 0.166 176.362 176.300 -0.173 0.000 1.150 142 D CA -0.562 53.419 54.000 -0.032 0.000 1.089 142 D CB 0.628 41.449 40.800 0.034 0.000 1.260 142 D HN 0.293 nan 8.370 nan 0.000 0.637 143 K N -0.870 119.475 120.400 -0.093 0.000 2.555 143 K HA 0.052 4.372 4.320 0.000 0.000 0.193 143 K C 0.484 177.039 176.600 -0.075 0.000 1.032 143 K CA 0.760 56.997 56.287 -0.083 0.000 1.004 143 K CB -0.193 32.274 32.500 -0.055 0.000 0.804 143 K HN 0.446 nan 8.250 nan 0.000 0.496 144 S N -1.352 114.316 115.700 -0.052 0.000 2.952 144 S HA 0.345 4.815 4.470 0.000 0.000 0.251 144 S C 0.579 175.096 174.600 -0.140 0.000 1.021 144 S CA -0.175 58.021 58.200 -0.008 0.000 1.067 144 S CB 0.838 64.106 63.200 0.113 0.000 1.002 144 S HN 0.386 nan 8.310 nan 0.000 0.574 145 G N 1.511 110.060 108.800 -0.419 0.000 2.508 145 G HA2 0.255 4.215 3.960 0.000 0.000 0.220 145 G HA3 0.255 4.215 3.960 0.000 0.000 0.220 145 G C 0.014 174.473 174.900 -0.736 0.000 1.287 145 G CA -0.375 44.306 45.100 -0.699 0.000 0.916 145 G HN 1.466 nan 8.290 nan 0.000 0.574 146 A N 0.327 122.953 122.820 -0.323 0.000 2.371 146 A HA 0.722 5.042 4.320 0.000 0.000 0.257 146 A C 0.093 177.404 177.584 -0.456 0.000 1.089 146 A CA 0.274 52.264 52.037 -0.078 0.000 0.794 146 A CB 0.320 19.400 19.000 0.134 0.000 1.029 146 A HN 1.114 nan 8.150 nan 0.000 0.488 147 H N 0.392 119.496 119.070 0.058 0.000 2.996 147 H HA 0.548 5.104 4.556 0.000 0.000 0.368 147 H C -1.759 173.586 175.328 0.029 0.000 1.185 147 H CA -0.565 55.489 56.048 0.010 0.000 1.160 147 H CB 1.751 31.497 29.762 -0.026 0.000 1.820 147 H HN 0.579 nan 8.280 nan 0.000 0.547 148 L N 2.919 124.217 121.223 0.125 0.000 2.438 148 L HA 0.481 4.821 4.340 0.000 0.000 0.270 148 L C -1.966 174.935 176.870 0.052 0.000 0.972 148 L CA -0.556 54.335 54.840 0.085 0.000 0.831 148 L CB 1.536 43.640 42.059 0.075 0.000 1.273 148 L HN 0.352 nan 8.230 nan 0.000 0.405 149 L N 3.744 124.996 121.223 0.048 0.000 2.381 149 L HA 0.607 4.947 4.340 0.000 0.000 0.268 149 L C -0.517 176.389 176.870 0.060 0.000 0.997 149 L CA -0.231 54.629 54.840 0.033 0.000 0.818 149 L CB 2.020 44.084 42.059 0.008 0.000 1.310 149 L HN 0.686 nan 8.230 nan 0.000 0.416 150 E N 2.219 122.455 120.200 0.061 0.000 2.165 150 E HA 0.312 4.662 4.350 0.000 0.000 0.266 150 E C -1.801 174.865 176.600 0.111 0.000 0.889 150 E CA -0.589 55.859 56.400 0.079 0.000 0.756 150 E CB 1.292 31.018 29.700 0.045 0.000 1.131 150 E HN 0.399 nan 8.360 nan 0.000 0.411 151 F N 4.296 124.241 119.950 -0.008 0.000 2.427 151 F HA 0.379 4.906 4.527 0.000 0.000 0.346 151 F C -0.824 174.974 175.800 -0.003 0.000 1.120 151 F CA -0.487 57.505 58.000 -0.015 0.000 1.033 151 F CB 1.171 40.152 39.000 -0.032 0.000 1.126 151 F HN 0.297 nan 8.300 nan 0.000 0.462 152 Q N 7.123 126.365 119.800 -0.930 0.000 2.342 152 Q HA 0.326 4.666 4.340 0.000 0.000 0.267 152 Q C -2.091 173.257 176.000 -1.086 0.000 1.038 152 Q CA -2.284 53.052 55.803 -0.779 0.000 0.832 152 Q CB 1.895 30.433 28.738 -0.334 0.000 1.323 152 Q HN 0.413 nan 8.270 nan 0.000 0.448 153 P HA -0.190 nan 4.420 nan 0.000 0.220 153 P C 1.054 178.270 177.300 -0.140 0.000 1.144 153 P CA 1.545 64.490 63.100 -0.258 0.000 0.800 153 P CB 0.314 31.994 31.700 -0.033 0.000 0.772 154 S N -2.151 113.442 115.700 -0.180 0.000 2.474 154 S HA 0.059 4.529 4.470 0.000 0.000 0.235 154 S C 1.786 176.344 174.600 -0.069 0.000 0.997 154 S CA 0.984 59.127 58.200 -0.095 0.000 0.949 154 S CB -1.228 61.917 63.200 -0.091 0.000 0.766 154 S HN 0.303 nan 8.310 nan 0.000 0.517 155 G N 0.977 109.699 108.800 -0.131 0.000 2.179 155 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 155 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 155 G C -0.248 174.651 174.900 -0.002 0.000 0.990 155 G CA -0.221 44.881 45.100 0.003 0.000 0.646 155 G HN 0.488 nan 8.290 nan 0.000 0.517 156 N N 0.718 119.365 118.700 -0.089 0.000 2.430 156 N HA 0.437 5.177 4.740 0.000 0.000 0.265 156 N C -0.258 175.230 175.510 -0.036 0.000 1.100 156 N CA 0.316 53.340 53.050 -0.044 0.000 0.961 156 N CB 1.911 40.364 38.487 -0.056 0.000 1.075 156 N HN 0.150 nan 8.380 nan 0.000 0.478 157 V N 2.275 122.215 119.914 0.042 0.000 2.540 157 V HA 0.441 4.561 4.120 0.000 0.000 0.302 157 V C 0.109 176.220 176.094 0.029 0.000 1.035 157 V CA -0.531 61.811 62.300 0.071 0.000 0.873 157 V CB 1.985 33.881 31.823 0.122 0.000 0.992 157 V HN 0.561 nan 8.190 nan 0.000 0.428 158 T N 3.558 118.123 114.554 0.018 0.000 2.861 158 T HA 0.415 4.765 4.350 0.000 0.000 0.287 158 T C -0.636 174.058 174.700 -0.010 0.000 1.003 158 T CA -0.531 61.570 62.100 0.001 0.000 0.977 158 T CB 2.053 70.922 68.868 0.001 0.000 0.996 158 T HN 0.776 nan 8.240 nan 0.000 0.448 159 E N 2.785 122.965 120.200 -0.032 0.000 2.227 159 E HA 0.599 4.949 4.350 0.000 0.000 0.282 159 E C -1.091 175.456 176.600 -0.089 0.000 1.015 159 E CA -0.473 55.898 56.400 -0.049 0.000 0.823 159 E CB 0.513 30.180 29.700 -0.055 0.000 1.081 159 E HN 0.444 nan 8.360 nan 0.000 0.396 160 L N 3.008 124.177 121.223 -0.091 0.000 2.322 160 L HA 0.325 4.665 4.340 0.000 0.000 0.252 160 L C -0.184 176.597 176.870 -0.148 0.000 1.055 160 L CA -0.922 53.846 54.840 -0.119 0.000 0.849 160 L CB 0.783 42.841 42.059 -0.001 0.000 1.446 160 L HN 0.603 nan 8.230 nan 0.000 0.416 161 Y N -0.012 120.308 120.300 0.033 0.000 2.448 161 Y HA 0.411 4.961 4.550 0.000 0.000 0.289 161 Y C 1.171 177.093 175.900 0.037 0.000 1.114 161 Y CA 0.507 58.624 58.100 0.029 0.000 1.235 161 Y CB 0.483 38.953 38.460 0.017 0.000 1.045 161 Y HN 0.601 nan 8.280 nan 0.000 0.554 162 G N -1.822 107.088 108.800 0.184 0.000 2.489 162 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 162 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 162 G C -1.309 173.655 174.900 0.106 0.000 1.487 162 G CA -0.070 45.110 45.100 0.133 0.000 0.795 162 G HN -0.080 nan 8.290 nan 0.000 0.513 163 T N -1.756 112.855 114.554 0.095 0.000 2.652 163 T HA 0.813 5.163 4.350 0.000 0.000 0.303 163 T C -1.649 173.098 174.700 0.078 0.000 1.738 163 T CA 0.746 62.895 62.100 0.082 0.000 0.969 163 T CB 0.974 69.882 68.868 0.066 0.000 1.778 163 T HN 2.429 nan 8.240 nan 0.000 0.494 164 A N 1.181 124.042 122.820 0.068 0.000 2.574 164 A HA 0.861 5.181 4.320 0.000 0.000 0.297 164 A C -1.280 176.335 177.584 0.052 0.000 1.062 164 A CA -0.673 51.401 52.037 0.061 0.000 0.686 164 A CB 1.044 20.082 19.000 0.063 0.000 1.285 164 A HN 1.315 nan 8.150 nan 0.000 0.403 165 I N -1.247 119.353 120.570 0.050 0.000 2.969 165 I HA 0.973 5.143 4.170 0.000 0.000 0.307 165 I C 0.269 176.413 176.117 0.044 0.000 1.149 165 I CA -0.385 60.942 61.300 0.045 0.000 1.008 165 I CB 2.134 40.161 38.000 0.046 0.000 1.232 165 I HN 2.000 nan 8.210 nan 0.000 0.435 166 G N 2.198 111.022 108.800 0.040 0.000 2.409 166 G HA2 0.357 4.317 3.960 0.000 0.000 0.421 166 G HA3 0.357 4.317 3.960 0.000 0.000 0.421 166 G C -0.677 174.244 174.900 0.035 0.000 1.259 166 G CA -0.387 44.736 45.100 0.039 0.000 1.011 166 G HN 1.471 nan 8.290 nan 0.000 0.497 167 A N -0.314 122.525 122.820 0.033 0.000 2.477 167 A HA 0.656 4.976 4.320 0.000 0.000 0.246 167 A C 1.460 179.061 177.584 0.029 0.000 1.078 167 A CA 1.358 53.412 52.037 0.029 0.000 0.770 167 A CB -0.293 18.723 19.000 0.026 0.000 1.011 167 A HN 1.969 nan 8.150 nan 0.000 0.494 168 R N 0.769 121.286 120.500 0.028 0.000 3.946 168 R HA -0.240 4.100 4.340 0.000 0.000 0.329 168 R C 1.469 177.787 176.300 0.030 0.000 1.209 168 R CA 1.057 57.173 56.100 0.027 0.000 0.909 168 R CB -2.608 27.705 30.300 0.023 0.000 1.355 168 R HN 1.076 nan 8.270 nan 0.000 0.539 169 S N -0.134 115.586 115.700 0.034 0.000 2.419 169 S HA -0.269 4.201 4.470 0.000 0.000 0.233 169 S C 1.751 176.378 174.600 0.045 0.000 1.016 169 S CA 1.273 59.496 58.200 0.039 0.000 0.974 169 S CB -0.013 63.212 63.200 0.041 0.000 0.786 169 S HN 0.391 nan 8.310 nan 0.000 0.492 170 Q N 2.191 122.016 119.800 0.042 0.000 2.234 170 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 170 Q C 1.917 177.950 176.000 0.054 0.000 0.980 170 Q CA 1.776 57.607 55.803 0.046 0.000 0.869 170 Q CB -1.341 27.421 28.738 0.039 0.000 0.912 170 Q HN 0.641 nan 8.270 nan 0.000 0.436 171 G N -0.084 108.745 108.800 0.049 0.000 2.484 171 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 171 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 171 G C 1.473 176.424 174.900 0.084 0.000 1.219 171 G CA 1.298 46.430 45.100 0.054 0.000 0.791 171 G HN 0.540 nan 8.290 nan 0.000 0.550 172 A N 0.500 123.362 122.820 0.069 0.000 1.948 172 A HA -0.104 4.216 4.320 0.000 0.000 0.220 172 A C 2.241 179.929 177.584 0.172 0.000 1.177 172 A CA 2.346 54.446 52.037 0.104 0.000 0.636 172 A CB -0.473 18.564 19.000 0.062 0.000 0.815 172 A HN 0.429 nan 8.150 nan 0.000 0.449 173 K N -1.252 119.218 120.400 0.116 0.000 2.026 173 K HA -0.129 4.191 4.320 0.000 0.000 0.208 173 K C 2.111 178.770 176.600 0.099 0.000 1.048 173 K CA 1.866 58.214 56.287 0.102 0.000 0.929 173 K CB -0.319 32.224 32.500 0.072 0.000 0.713 173 K HN 0.449 nan 8.250 nan 0.000 0.439 174 T N 0.007 114.618 114.554 0.096 0.000 2.746 174 T HA -0.179 4.171 4.350 0.000 0.000 0.267 174 T C 1.398 176.146 174.700 0.081 0.000 1.039 174 T CA 1.436 63.581 62.100 0.075 0.000 1.142 174 T CB -0.395 68.515 68.868 0.070 0.000 0.866 174 T HN 0.372 nan 8.240 nan 0.000 0.444 175 Y N 1.771 122.082 120.300 0.019 0.000 2.097 175 Y HA -0.131 4.419 4.550 -0.000 0.000 0.282 175 Y C 1.954 177.864 175.900 0.017 0.000 1.152 175 Y CA 1.313 59.423 58.100 0.016 0.000 1.136 175 Y CB -0.551 37.919 38.460 0.017 0.000 0.975 175 Y HN 0.127 nan 8.280 nan 0.000 0.498 176 L N 0.250 121.471 121.223 -0.003 0.000 2.093 176 L HA -0.185 4.155 4.340 0.000 0.000 0.208 176 L C 2.475 179.278 176.870 -0.112 0.000 1.085 176 L CA 1.787 56.572 54.840 -0.091 0.000 0.755 176 L CB -0.555 41.566 42.059 0.103 0.000 0.904 176 L HN 0.308 nan 8.230 nan 0.000 0.435 177 E N -0.351 119.821 120.200 -0.047 0.000 2.409 177 E HA -0.189 4.161 4.350 0.000 0.000 0.198 177 E C 2.253 178.804 176.600 -0.081 0.000 1.024 177 E CA 0.377 56.757 56.400 -0.034 0.000 0.861 177 E CB 0.263 29.966 29.700 0.004 0.000 0.788 177 E HN 0.199 nan 8.360 nan 0.000 0.521 178 R N -0.617 119.794 120.500 -0.147 0.000 2.087 178 R HA 0.064 4.404 4.340 0.000 0.000 0.213 178 R C 1.810 177.976 176.300 -0.224 0.000 1.137 178 R CA 1.252 57.255 56.100 -0.163 0.000 1.022 178 R CB -0.435 29.770 30.300 -0.160 0.000 0.920 178 R HN 0.069 nan 8.270 nan 0.000 0.451 179 T N 2.616 116.937 114.554 -0.388 0.000 3.113 179 T HA -0.043 4.307 4.350 0.000 0.000 0.263 179 T C 1.070 175.641 174.700 -0.214 0.000 1.143 179 T CA -0.079 61.800 62.100 -0.367 0.000 1.090 179 T CB -0.354 68.125 68.868 -0.649 0.000 0.922 179 T HN -0.009 nan 8.240 nan 0.000 0.521 184 G N 1.807 110.652 108.800 0.074 0.000 2.189 184 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 184 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 184 G C 0.189 175.062 174.900 -0.045 0.000 0.975 184 G CA 0.566 45.694 45.100 0.046 0.000 0.644 184 G HN 0.644 nan 8.290 nan 0.000 0.537 185 N N 0.177 118.800 118.700 -0.127 0.000 2.690 185 N HA 0.374 5.114 4.740 0.000 0.000 0.255 185 N C -0.956 174.421 175.510 -0.221 0.000 1.195 185 N CA -1.355 51.613 53.050 -0.136 0.000 0.790 185 N CB 1.533 39.982 38.487 -0.063 0.000 1.216 185 N HN 0.010 nan 8.380 nan 0.000 0.528 186 P HA -0.167 nan 4.420 nan 0.000 0.214 186 P C 0.451 177.705 177.300 -0.077 0.000 1.163 186 P CA 1.258 64.181 63.100 -0.295 0.000 0.883 186 P CB 0.361 31.926 31.700 -0.225 0.000 0.788 187 D N -0.140 120.263 120.400 0.005 0.000 2.149 187 D HA -0.191 4.449 4.640 0.000 0.000 0.194 187 D C 1.952 178.327 176.300 0.124 0.000 1.001 187 D CA 1.164 55.248 54.000 0.139 0.000 0.849 187 D CB -0.246 40.591 40.800 0.061 0.000 0.939 187 D HN 0.244 nan 8.370 nan 0.000 0.449 188 E N 0.754 120.973 120.200 0.032 0.000 2.047 188 E HA -0.069 4.281 4.350 0.000 0.000 0.191 188 E C 2.472 179.090 176.600 0.030 0.000 0.987 188 E CA 0.030 56.448 56.400 0.031 0.000 0.799 188 E CB -0.540 29.162 29.700 0.003 0.000 0.752 188 E HN 0.326 nan 8.360 nan 0.000 0.449 189 L N 0.466 121.685 121.223 -0.007 0.000 2.042 189 L HA -0.231 4.109 4.340 0.000 0.000 0.210 189 L C 2.416 179.286 176.870 -0.000 0.000 1.076 189 L CA 1.053 55.892 54.840 -0.001 0.000 0.749 189 L CB -0.235 41.809 42.059 -0.024 0.000 0.893 189 L HN 0.123 nan 8.230 nan 0.000 0.432 190 I N -0.246 120.304 120.570 -0.033 0.000 2.179 190 I HA -0.340 3.830 4.170 0.000 0.000 0.242 190 I C 2.509 178.588 176.117 -0.065 0.000 1.088 190 I CA 1.454 62.677 61.300 -0.128 0.000 1.357 190 I CB -0.305 37.461 38.000 -0.391 0.000 1.051 190 I HN 0.116 nan 8.210 nan 0.000 0.409 191 K N 0.506 120.948 120.400 0.071 0.000 2.074 191 K HA -0.220 4.100 4.320 0.000 0.000 0.209 191 K C 2.206 178.845 176.600 0.065 0.000 1.048 191 K CA 1.692 58.053 56.287 0.122 0.000 0.926 191 K CB -0.378 32.208 32.500 0.144 0.000 0.713 191 K HN 0.377 nan 8.250 nan 0.000 0.444 192 A N 0.834 123.698 122.820 0.073 0.000 1.972 192 A HA -0.080 4.240 4.320 0.000 0.000 0.219 192 A C 2.322 179.971 177.584 0.108 0.000 1.169 192 A CA 1.845 53.953 52.037 0.119 0.000 0.635 192 A CB -0.866 18.207 19.000 0.122 0.000 0.810 192 A HN 0.457 nan 8.150 nan 0.000 0.446 193 G N -0.700 108.128 108.800 0.046 0.000 2.394 193 G HA2 -0.042 3.918 3.960 0.000 0.000 0.215 193 G HA3 -0.042 3.918 3.960 0.000 0.000 0.215 193 G C 1.404 176.291 174.900 -0.022 0.000 1.165 193 G CA 1.121 46.235 45.100 0.023 0.000 0.784 193 G HN 0.315 nan 8.290 nan 0.000 0.535 194 V N 0.546 120.435 119.914 -0.041 0.000 2.809 194 V HA -0.077 4.043 4.120 0.000 0.000 0.256 194 V C 2.424 178.462 176.094 -0.093 0.000 1.080 194 V CA 1.925 64.194 62.300 -0.052 0.000 1.102 194 V CB -0.066 31.746 31.823 -0.020 0.000 0.705 194 V HN 0.536 nan 8.190 nan 0.000 0.475 195 E N 0.263 120.388 120.200 -0.124 0.000 2.158 195 E HA -0.083 4.267 4.350 0.000 0.000 0.191 195 E C 2.218 178.434 176.600 -0.640 0.000 0.982 195 E CA 0.947 57.179 56.400 -0.281 0.000 0.823 195 E CB -0.091 29.498 29.700 -0.185 0.000 0.766 195 E HN 0.578 nan 8.360 nan 0.000 0.468 196 A N 0.848 123.363 122.820 -0.509 0.000 1.930 196 A HA -0.064 4.256 4.320 0.000 0.000 0.215 196 A C 2.105 179.563 177.584 -0.209 0.000 1.176 196 A CA 0.672 52.431 52.037 -0.463 0.000 0.632 196 A CB -0.378 18.691 19.000 0.115 0.000 0.819 196 A HN 0.404 nan 8.150 nan 0.000 0.445 197 I N 0.562 121.056 120.570 -0.126 0.000 2.353 197 I HA -0.200 3.970 4.170 0.000 0.000 0.248 197 I C 2.519 178.590 176.117 -0.077 0.000 1.119 197 I CA 1.634 62.895 61.300 -0.065 0.000 1.417 197 I CB 0.012 37.990 38.000 -0.036 0.000 1.078 197 I HN 0.422 nan 8.210 nan 0.000 0.421 198 S N -0.425 115.208 115.700 -0.111 0.000 2.469 198 S HA -0.232 4.238 4.470 0.000 0.000 0.238 198 S C 1.767 176.313 174.600 -0.090 0.000 0.998 198 S CA 0.772 58.920 58.200 -0.088 0.000 0.957 198 S CB -0.407 62.736 63.200 -0.094 0.000 0.764 198 S HN 0.461 nan 8.310 nan 0.000 0.514 199 Q N 1.028 120.749 119.800 -0.132 0.000 2.482 199 Q HA 0.265 4.605 4.340 0.000 0.000 0.209 199 Q C 0.966 176.949 176.000 -0.030 0.000 0.961 199 Q CA 0.414 56.163 55.803 -0.091 0.000 0.945 199 Q CB -0.184 28.481 28.738 -0.122 0.000 1.012 199 Q HN 0.559 nan 8.270 nan 0.000 0.515 200 S N -1.322 114.363 115.700 -0.024 0.000 2.701 200 S HA 0.295 4.765 4.470 0.000 0.000 0.242 200 S C 0.152 174.754 174.600 0.003 0.000 1.025 200 S CA -0.349 57.851 58.200 0.000 0.000 1.016 200 S CB 0.549 63.755 63.200 0.009 0.000 0.977 200 S HN 0.205 nan 8.310 nan 0.000 0.546 201 L N 1.073 122.293 121.223 -0.005 0.000 2.464 201 L HA 0.445 4.785 4.340 0.000 0.000 0.224 201 L C 1.474 178.348 176.870 0.006 0.000 1.219 201 L CA 0.074 54.915 54.840 0.002 0.000 0.831 201 L CB 0.279 42.335 42.059 -0.005 0.000 1.284 201 L HN 0.202 nan 8.230 nan 0.000 0.522 202 R N -1.102 119.404 120.500 0.010 0.000 2.433 202 R HA -0.118 4.222 4.340 0.000 0.000 0.029 202 R C 1.097 177.405 176.300 0.014 0.000 0.820 202 R CA 0.620 56.727 56.100 0.011 0.000 3.313 202 R CB -0.917 29.390 30.300 0.013 0.000 0.894 202 R HN 0.718 nan 8.270 nan 0.000 0.556 203 D N 0.747 121.158 120.400 0.018 0.000 2.119 203 D HA -0.140 4.500 4.640 0.000 0.000 0.199 203 D C 0.465 176.779 176.300 0.023 0.000 0.987 203 D CA 2.159 56.172 54.000 0.021 0.000 0.858 203 D CB 0.140 40.956 40.800 0.027 0.000 1.008 203 D HN 0.493 nan 8.370 nan 0.000 0.450 211 S N 4.808 120.506 115.700 -0.003 0.000 2.614 211 S HA 0.906 5.376 4.470 0.000 0.000 0.288 211 S C -1.336 173.257 174.600 -0.011 0.000 1.137 211 S CA -0.583 57.622 58.200 0.009 0.000 0.992 211 S CB 0.748 63.963 63.200 0.025 0.000 1.026 211 S HN 0.519 nan 8.310 nan 0.000 0.486 212 I N 3.039 123.601 120.570 -0.014 0.000 2.689 212 I HA 0.758 4.928 4.170 0.000 0.000 0.299 212 I C -0.202 175.853 176.117 -0.104 0.000 1.059 212 I CA -0.850 60.417 61.300 -0.054 0.000 1.055 212 I CB 1.788 39.733 38.000 -0.092 0.000 1.243 212 I HN 0.757 nan 8.210 nan 0.000 0.425 213 A N 6.318 129.029 122.820 -0.182 0.000 2.449 213 A HA 0.871 5.191 4.320 0.000 0.000 0.302 213 A C -1.402 175.946 177.584 -0.393 0.000 1.048 213 A CA -0.492 51.294 52.037 -0.418 0.000 0.708 213 A CB 2.355 21.067 19.000 -0.480 0.000 1.274 213 A HN 0.727 nan 8.150 nan 0.000 0.410 214 I N 1.498 121.772 120.570 -0.493 0.000 2.865 214 I HA 0.810 4.980 4.170 0.000 0.000 0.302 214 I C -1.661 174.297 176.117 -0.264 0.000 1.140 214 I CA -0.982 60.169 61.300 -0.249 0.000 1.021 214 I CB 2.162 40.144 38.000 -0.029 0.000 1.233 214 I HN 0.674 nan 8.210 nan 0.000 0.427 215 V N 5.389 125.266 119.914 -0.061 0.000 3.048 215 V HA 1.022 5.142 4.120 0.000 0.000 0.303 215 V C -0.606 175.456 176.094 -0.053 0.000 1.214 215 V CA 0.517 62.822 62.300 0.008 0.000 0.984 215 V CB 1.883 33.812 31.823 0.176 0.000 1.054 215 V HN 1.106 nan 8.190 nan 0.000 0.430 216 G N 3.164 111.812 108.800 -0.254 0.000 2.322 216 G HA2 0.281 4.241 3.960 0.000 0.000 0.295 216 G HA3 0.281 4.241 3.960 0.000 0.000 0.295 216 G C -0.074 174.123 174.900 -1.171 0.000 1.369 216 G CA 0.096 44.695 45.100 -0.836 0.000 0.821 216 G HN 0.982 nan 8.290 nan 0.000 0.536 217 K N -1.077 118.210 120.400 -1.854 0.000 2.113 217 K HA -0.278 4.042 4.320 0.000 0.000 0.224 217 K C 0.624 176.954 176.600 -0.450 0.000 0.975 217 K CA 2.759 58.386 56.287 -1.100 0.000 0.973 217 K CB -0.106 32.069 32.500 -0.542 0.000 0.867 217 K HN 0.377 nan 8.250 nan 0.000 0.470 218 D N -0.746 119.470 120.400 -0.305 0.000 2.696 218 D HA 0.155 4.795 4.640 0.000 0.000 0.269 218 D C -1.118 175.133 176.300 -0.081 0.000 1.319 218 D CA 0.150 54.076 54.000 -0.123 0.000 0.826 218 D CB 1.244 42.011 40.800 -0.054 0.000 1.086 218 D HN 0.075 nan 8.370 nan 0.000 0.481 219 T N 2.573 117.048 114.554 -0.132 0.000 2.892 219 T HA 0.331 4.681 4.350 0.000 0.000 0.311 219 T C -2.683 172.008 174.700 -0.015 0.000 1.033 219 T CA -1.346 60.727 62.100 -0.045 0.000 0.991 219 T CB 2.561 71.423 68.868 -0.011 0.000 0.981 219 T HN -0.073 nan 8.240 nan 0.000 0.457 220 P HA 0.181 nan 4.420 nan 0.000 0.276 220 P C -0.005 177.353 177.300 0.098 0.000 1.230 220 P CA -0.640 62.511 63.100 0.086 0.000 0.776 220 P CB 0.517 32.265 31.700 0.080 0.000 0.888 221 F N 4.157 124.103 119.950 -0.007 0.000 2.473 221 F HA -0.012 4.515 4.527 0.000 0.000 0.405 221 F C 0.253 176.003 175.800 -0.085 0.000 0.988 221 F CA 1.142 59.118 58.000 -0.041 0.000 1.096 221 F CB -0.275 38.700 39.000 -0.042 0.000 0.944 221 F HN 0.318 nan 8.300 nan 0.000 0.530 222 T N 5.713 120.015 114.554 -0.421 0.000 2.900 222 T HA 0.709 5.059 4.350 0.000 0.000 0.295 222 T C -0.503 173.764 174.700 -0.723 0.000 1.044 222 T CA -1.025 60.832 62.100 -0.405 0.000 0.995 222 T CB 1.741 70.384 68.868 -0.375 0.000 1.072 222 T HN 0.446 nan 8.240 nan 0.000 0.473 223 I N 2.256 122.516 120.570 -0.516 0.000 2.378 223 I HA 0.395 4.565 4.170 0.000 0.000 0.291 223 I C -1.137 174.714 176.117 -0.443 0.000 0.992 223 I CA -1.100 59.934 61.300 -0.444 0.000 1.154 223 I CB 1.331 39.258 38.000 -0.121 0.000 1.315 223 I HN 0.627 nan 8.210 nan 0.000 0.448 224 Y N 3.654 123.916 120.300 -0.064 0.000 2.335 224 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 224 Y C -0.099 175.787 175.900 -0.024 0.000 0.977 224 Y CA -0.934 57.146 58.100 -0.033 0.000 1.114 224 Y CB 1.151 39.590 38.460 -0.035 0.000 1.182 224 Y HN 0.434 nan 8.280 nan 0.000 0.463 225 D N 0.983 121.474 120.400 0.152 0.000 2.756 225 D HA 0.494 5.134 4.640 0.000 0.000 0.226 225 D C 0.481 176.820 176.300 0.065 0.000 1.186 225 D CA 0.420 54.468 54.000 0.080 0.000 0.845 225 D CB 2.610 43.442 40.800 0.053 0.000 1.610 225 D HN 0.718 nan 8.370 nan 0.000 0.465 226 G N 2.472 111.289 108.800 0.028 0.000 2.556 226 G HA2 -0.380 3.580 3.960 0.000 0.000 0.283 226 G HA3 -0.380 3.580 3.960 0.000 0.000 0.283 226 G C 1.027 175.939 174.900 0.020 0.000 1.177 226 G CA 1.006 46.112 45.100 0.010 0.000 0.978 226 G HN 0.524 nan 8.290 nan 0.000 0.554 227 E N 0.397 120.606 120.200 0.015 0.000 2.136 227 E HA -0.043 4.307 4.350 0.000 0.000 0.202 227 E C 2.778 179.385 176.600 0.012 0.000 1.019 227 E CA 2.970 59.374 56.400 0.008 0.000 0.819 227 E CB -1.033 28.671 29.700 0.006 0.000 0.739 227 E HN 1.500 nan 8.360 nan 0.000 0.458 228 A N 0.810 123.651 122.820 0.035 0.000 2.076 228 A HA -0.092 4.228 4.320 0.000 0.000 0.220 228 A C 2.256 179.866 177.584 0.043 0.000 1.160 228 A CA 1.659 53.709 52.037 0.022 0.000 0.653 228 A CB -0.588 18.475 19.000 0.105 0.000 0.801 228 A HN 0.331 nan 8.150 nan 0.000 0.455 229 V N -4.475 115.494 119.914 0.093 0.000 3.578 229 V HA 0.494 4.614 4.120 0.000 0.000 0.290 229 V C 2.031 178.221 176.094 0.160 0.000 1.376 229 V CA 0.642 63.052 62.300 0.183 0.000 1.083 229 V CB -0.738 31.147 31.823 0.104 0.000 0.911 229 V HN 0.404 nan 8.190 nan 0.000 0.433 230 A N 2.710 125.561 122.820 0.052 0.000 1.892 230 A HA -0.236 4.084 4.320 0.000 0.000 0.218 230 A C 2.100 179.662 177.584 -0.037 0.000 1.188 230 A CA 2.375 54.413 52.037 0.002 0.000 0.631 230 A CB -0.611 18.374 19.000 -0.024 0.000 0.822 230 A HN 0.697 nan 8.150 nan 0.000 0.447 231 K N -0.979 119.347 120.400 -0.122 0.000 2.643 231 K HA -0.071 4.249 4.320 0.000 0.000 0.193 231 K C 0.070 176.389 176.600 -0.468 0.000 1.027 231 K CA 1.012 57.119 56.287 -0.300 0.000 1.033 231 K CB -0.548 31.700 32.500 -0.420 0.000 0.827 231 K HN 0.653 nan 8.250 nan 0.000 0.500 232 Y N -0.171 120.094 120.300 -0.058 0.000 2.499 232 Y HA 0.266 4.816 4.550 -0.000 0.000 0.253 232 Y C 0.969 176.844 175.900 -0.042 0.000 1.105 232 Y CA -0.862 57.208 58.100 -0.049 0.000 1.240 232 Y CB 0.638 39.069 38.460 -0.048 0.000 1.289 232 Y HN -0.120 nan 8.280 nan 0.000 0.534 233 I N 0.000 120.617 120.570 0.078 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.033 0.000 1.566 233 I CB 0.000 38.006 38.000 0.010 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494