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 1y3i_1_A DATA FIRST_RESID 7 DATA SEQUENCE VLLVVHXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XLVLVLGGDG TFLRAAELAR NASIPVLGVN DATA SEQUENCE LGRIGFLAEA EAEAIDAVLE HVVAQDYRVE DRLTLDVVVR QGGRIVNRGW DATA SEQUENCE ALNEVSLEKG PRLGVLGVVV EIDGRPVSAF GCDGVLVSTP TGSTAYAFSA DATA SEQUENCE GGPVLWPDLE AILVVPNNAH ALFGRPMVTS PEATIAIEIE ADGHDALVFC DATA SEQUENCE DGRREMLIPA GSRLEVTRCV TSVKWARLDS APFTDRLVRK FRLPVT 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.078 176.094 -0.027 0.000 1.182 7 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 7 V CB 0.000 31.826 31.823 0.005 0.000 1.184 8 L N 4.457 125.654 121.223 -0.044 0.000 2.344 8 L HA 0.913 5.253 4.340 -0.000 0.000 0.272 8 L C -1.134 175.702 176.870 -0.056 0.000 1.035 8 L CA -0.666 54.146 54.840 -0.046 0.000 0.807 8 L CB 1.736 43.765 42.059 -0.050 0.000 1.237 8 L HN 0.537 nan 8.230 nan 0.000 0.442 9 L N 4.480 125.677 121.223 -0.044 0.000 2.341 9 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 9 L C -0.985 175.860 176.870 -0.041 0.000 1.005 9 L CA -0.287 54.527 54.840 -0.043 0.000 0.818 9 L CB 1.874 43.918 42.059 -0.026 0.000 1.259 9 L HN 0.466 nan 8.230 nan 0.000 0.418 10 V N 4.574 124.459 119.914 -0.049 0.000 2.823 10 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 10 V C -0.703 175.376 176.094 -0.026 0.000 1.072 10 V CA -0.812 61.462 62.300 -0.044 0.000 0.937 10 V CB 1.995 33.778 31.823 -0.067 0.000 1.013 10 V HN 0.480 nan 8.190 nan 0.000 0.430 11 V N 1.410 121.316 119.914 -0.013 0.000 2.932 11 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 11 V C -0.381 175.736 176.094 0.038 0.000 1.147 11 V CA -0.667 61.646 62.300 0.022 0.000 0.951 11 V CB 2.169 34.011 31.823 0.030 0.000 1.031 11 V HN 1.016 nan 8.190 nan 0.000 0.426 79 V N 3.657 123.477 119.914 -0.156 0.000 2.407 79 V HA 0.709 4.828 4.120 -0.000 0.000 0.278 79 V C -0.387 175.578 176.094 -0.215 0.000 1.037 79 V CA -0.553 61.632 62.300 -0.192 0.000 0.900 79 V CB 1.033 32.697 31.823 -0.264 0.000 0.983 79 V HN 0.559 nan 8.190 nan 0.000 0.459 80 L N 5.529 126.659 121.223 -0.155 0.000 2.370 80 L HA 0.823 5.163 4.340 -0.000 0.000 0.266 80 L C -0.237 176.565 176.870 -0.114 0.000 1.002 80 L CA -0.628 54.133 54.840 -0.131 0.000 0.818 80 L CB 1.722 43.739 42.059 -0.071 0.000 1.325 80 L HN 0.662 nan 8.230 nan 0.000 0.418 81 V N 3.135 122.992 119.914 -0.094 0.000 2.888 81 V HA 0.601 4.720 4.120 -0.000 0.000 0.309 81 V C -1.704 174.387 176.094 -0.006 0.000 1.114 81 V CA -0.570 61.697 62.300 -0.056 0.000 0.940 81 V CB 2.732 34.513 31.823 -0.070 0.000 1.021 81 V HN 0.500 nan 8.190 nan 0.000 0.426 82 L N 6.723 127.955 121.223 0.015 0.000 2.445 82 L HA 0.853 5.193 4.340 -0.000 0.000 0.252 82 L C 0.596 177.514 176.870 0.081 0.000 1.105 82 L CA 0.843 55.707 54.840 0.041 0.000 0.943 82 L CB -0.102 41.975 42.059 0.029 0.000 1.277 82 L HN 1.103 nan 8.230 nan 0.000 0.465 83 G N 0.536 109.409 108.800 0.122 0.000 3.400 83 G HA2 0.700 4.660 3.960 -0.000 0.000 0.167 83 G HA3 0.700 4.660 3.960 -0.000 0.000 0.167 83 G C -0.419 174.662 174.900 0.301 0.000 1.196 83 G CA 0.370 45.620 45.100 0.251 0.000 1.174 83 G HN 0.540 nan 8.290 nan 0.000 0.681 84 G N -1.164 107.919 108.800 0.471 0.000 2.827 84 G HA2 0.458 4.418 3.960 -0.000 0.000 0.296 84 G HA3 0.458 4.418 3.960 -0.000 0.000 0.296 84 G C -0.298 174.751 174.900 0.248 0.000 1.362 84 G CA 0.396 45.695 45.100 0.332 0.000 0.809 84 G HN 0.184 nan 8.290 nan 0.000 0.522 85 D N -0.183 120.331 120.400 0.190 0.000 2.172 85 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 85 D C 2.414 178.794 176.300 0.133 0.000 0.999 85 D CA 2.065 56.145 54.000 0.133 0.000 0.856 85 D CB -0.163 40.690 40.800 0.089 0.000 0.934 85 D HN 0.453 nan 8.370 nan 0.000 0.453 86 G N -1.102 107.773 108.800 0.125 0.000 2.813 86 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.209 86 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.209 86 G C 1.366 176.237 174.900 -0.047 0.000 1.150 86 G CA 0.824 45.950 45.100 0.042 0.000 0.785 86 G HN 0.256 nan 8.290 nan 0.000 0.535 87 T N -0.222 114.301 114.554 -0.051 0.000 3.010 87 T HA 0.074 4.424 4.350 -0.000 0.000 0.252 87 T C 1.839 176.564 174.700 0.043 0.000 1.047 87 T CA 0.024 62.068 62.100 -0.093 0.000 1.140 87 T CB -0.171 68.635 68.868 -0.102 0.000 0.885 87 T HN 0.241 nan 8.240 nan 0.000 0.464 88 F N 2.148 122.081 119.950 -0.029 0.000 2.075 88 F HA 0.009 4.535 4.527 -0.000 0.000 0.297 88 F C 1.850 177.651 175.800 0.002 0.000 1.113 88 F CA 1.121 59.107 58.000 -0.024 0.000 1.218 88 F CB -0.290 38.705 39.000 -0.008 0.000 0.984 88 F HN -0.028 nan 8.300 nan 0.000 0.472 89 L N 0.174 121.601 121.223 0.340 0.000 2.127 89 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 89 L C 2.425 179.370 176.870 0.126 0.000 1.089 89 L CA 1.398 56.375 54.840 0.228 0.000 0.757 89 L CB -0.732 41.396 42.059 0.116 0.000 0.899 89 L HN 0.160 nan 8.230 nan 0.000 0.434 90 R N 0.865 121.403 120.500 0.064 0.000 2.052 90 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 90 R C 2.242 178.547 176.300 0.009 0.000 1.145 90 R CA 1.606 57.718 56.100 0.019 0.000 0.952 90 R CB -0.892 29.388 30.300 -0.034 0.000 0.847 90 R HN 0.161 nan 8.270 nan 0.000 0.431 91 A N 1.170 123.966 122.820 -0.040 0.000 1.837 91 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 91 A C 2.508 180.019 177.584 -0.122 0.000 1.210 91 A CA 2.599 54.570 52.037 -0.109 0.000 0.632 91 A CB -1.652 17.232 19.000 -0.193 0.000 0.843 91 A HN 0.607 nan 8.150 nan 0.000 0.448 92 A N -0.212 122.480 122.820 -0.214 0.000 2.009 92 A HA -0.307 4.013 4.320 -0.000 0.000 0.222 92 A C 2.005 179.663 177.584 0.123 0.000 1.175 92 A CA 2.413 54.363 52.037 -0.146 0.000 0.651 92 A CB -0.834 18.115 19.000 -0.085 0.000 0.815 92 A HN 0.828 nan 8.150 nan 0.000 0.459 93 E N 0.380 120.711 120.200 0.218 0.000 2.021 93 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 93 E C 1.932 178.663 176.600 0.218 0.000 1.015 93 E CA 2.063 58.683 56.400 0.367 0.000 0.824 93 E CB -0.511 29.324 29.700 0.225 0.000 0.762 93 E HN 0.689 nan 8.360 nan 0.000 0.454 94 L N -0.069 121.206 121.223 0.086 0.000 2.027 94 L HA 0.119 4.459 4.340 -0.000 0.000 0.206 94 L C 2.745 179.604 176.870 -0.018 0.000 1.074 94 L CA 1.755 56.614 54.840 0.033 0.000 0.745 94 L CB -0.999 41.063 42.059 0.005 0.000 0.898 94 L HN 0.145 nan 8.230 nan 0.000 0.433 95 A N 1.068 123.857 122.820 -0.051 0.000 1.986 95 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 95 A C 2.568 180.089 177.584 -0.105 0.000 1.171 95 A CA 2.088 54.071 52.037 -0.090 0.000 0.640 95 A CB -0.851 18.065 19.000 -0.139 0.000 0.811 95 A HN 0.596 nan 8.150 nan 0.000 0.451 96 R N 0.527 120.958 120.500 -0.114 0.000 2.113 96 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 96 R C 1.814 177.967 176.300 -0.244 0.000 1.142 96 R CA 2.350 58.298 56.100 -0.254 0.000 0.953 96 R CB -1.025 29.001 30.300 -0.457 0.000 0.860 96 R HN 0.739 nan 8.270 nan 0.000 0.438 97 N N -0.150 118.455 118.700 -0.159 0.000 2.300 97 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 97 N C 1.029 176.484 175.510 -0.091 0.000 1.016 97 N CA 0.750 53.726 53.050 -0.123 0.000 0.876 97 N CB 0.009 38.456 38.487 -0.067 0.000 0.979 97 N HN 0.393 nan 8.380 nan 0.000 0.432 98 A N 0.155 122.927 122.820 -0.079 0.000 2.359 98 A HA 0.209 4.529 4.320 -0.000 0.000 0.240 98 A C 0.983 178.529 177.584 -0.064 0.000 1.306 98 A CA 0.197 52.197 52.037 -0.061 0.000 0.898 98 A CB -0.245 18.723 19.000 -0.053 0.000 0.956 98 A HN 0.286 nan 8.150 nan 0.000 0.497 99 S N -1.113 114.540 115.700 -0.078 0.000 2.967 99 S HA -0.234 4.236 4.470 -0.000 0.000 0.297 99 S C 0.457 175.023 174.600 -0.056 0.000 1.312 99 S CA 1.345 59.504 58.200 -0.068 0.000 1.163 99 S CB -1.821 61.350 63.200 -0.048 0.000 1.377 99 S HN 0.948 nan 8.310 nan 0.000 0.724 100 I N 2.392 122.924 120.570 -0.063 0.000 2.297 100 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 100 I C -2.465 173.596 176.117 -0.093 0.000 1.033 100 I CA -2.354 58.912 61.300 -0.056 0.000 1.253 100 I CB 1.132 39.101 38.000 -0.052 0.000 1.396 100 I HN -0.197 nan 8.210 nan 0.000 0.476 101 P HA -0.158 nan 4.420 nan 0.000 0.262 101 P C -0.441 176.697 177.300 -0.269 0.000 1.151 101 P CA 0.428 63.445 63.100 -0.138 0.000 0.757 101 P CB 0.316 31.972 31.700 -0.073 0.000 0.754 102 V N 5.858 125.533 119.914 -0.398 0.000 2.686 102 V HA 0.583 4.702 4.120 -0.000 0.000 0.295 102 V C -0.382 175.294 176.094 -0.696 0.000 1.057 102 V CA -0.264 61.666 62.300 -0.616 0.000 1.012 102 V CB 1.030 32.297 31.823 -0.928 0.000 1.006 102 V HN 0.395 nan 8.190 nan 0.000 0.477 103 L N 5.581 126.436 121.223 -0.613 0.000 2.505 103 L HA 1.019 5.359 4.340 -0.000 0.000 0.259 103 L C -0.444 176.246 176.870 -0.301 0.000 0.952 103 L CA 0.683 55.248 54.840 -0.458 0.000 0.840 103 L CB 2.083 43.882 42.059 -0.434 0.000 1.358 103 L HN 0.934 nan 8.230 nan 0.000 0.409 104 G N 2.079 110.802 108.800 -0.128 0.000 2.660 104 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 104 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 104 G C -2.210 172.711 174.900 0.036 0.000 1.432 104 G CA -0.584 44.498 45.100 -0.029 0.000 0.807 104 G HN 0.534 nan 8.290 nan 0.000 0.485 105 V N 1.790 121.728 119.914 0.040 0.000 2.409 105 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 105 V C 0.492 176.623 176.094 0.061 0.000 1.020 105 V CA -1.085 61.242 62.300 0.046 0.000 0.848 105 V CB 1.300 33.142 31.823 0.032 0.000 0.990 105 V HN 0.830 nan 8.190 nan 0.000 0.430 106 N N 4.189 122.923 118.700 0.057 0.000 2.416 106 N HA 0.054 4.794 4.740 -0.000 0.000 0.246 106 N C -0.868 174.668 175.510 0.043 0.000 1.260 106 N CA -0.306 52.778 53.050 0.057 0.000 0.897 106 N CB 0.946 39.455 38.487 0.037 0.000 1.110 106 N HN 0.446 nan 8.380 nan 0.000 0.439 107 L N 3.538 124.785 121.223 0.041 0.000 2.603 107 L HA 0.298 4.638 4.340 -0.000 0.000 0.242 107 L C 1.192 178.061 176.870 -0.002 0.000 1.169 107 L CA 0.619 55.472 54.840 0.022 0.000 1.029 107 L CB 0.155 42.230 42.059 0.028 0.000 1.361 107 L HN 0.993 nan 8.230 nan 0.000 0.439 108 G N 0.611 109.412 108.800 0.000 0.000 4.754 108 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.222 108 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.222 108 G C 0.862 175.757 174.900 -0.008 0.000 1.377 108 G CA 0.075 45.171 45.100 -0.007 0.000 0.942 108 G HN 0.424 nan 8.290 nan 0.000 0.671 109 R N 2.082 122.571 120.500 -0.017 0.000 2.370 109 R HA 0.301 4.641 4.340 -0.000 0.000 0.309 109 R C 1.232 177.533 176.300 0.003 0.000 1.059 109 R CA -0.433 55.658 56.100 -0.015 0.000 0.981 109 R CB -0.482 29.796 30.300 -0.036 0.000 0.972 109 R HN 0.531 nan 8.270 nan 0.000 0.437 110 I N 3.277 123.855 120.570 0.015 0.000 3.359 110 I HA -0.237 3.933 4.170 -0.000 0.000 0.356 110 I C 0.896 177.046 176.117 0.055 0.000 1.184 110 I CA 1.314 62.635 61.300 0.034 0.000 1.514 110 I CB -0.461 37.571 38.000 0.053 0.000 1.274 110 I HN 0.663 nan 8.210 nan 0.000 0.488 111 G N 5.669 114.505 108.800 0.059 0.000 2.739 111 G HA2 0.446 4.405 3.960 -0.000 0.000 0.291 111 G HA3 0.446 4.405 3.960 -0.000 0.000 0.291 111 G C -0.285 174.668 174.900 0.087 0.000 1.478 111 G CA -0.530 44.623 45.100 0.087 0.000 1.062 111 G HN 0.533 nan 8.290 nan 0.000 0.532 112 F N 2.190 122.109 119.950 -0.052 0.000 2.094 112 F HA 0.125 4.652 4.527 0.000 0.000 0.291 112 F C 2.476 178.245 175.800 -0.052 0.000 1.109 112 F CA 1.173 59.117 58.000 -0.095 0.000 1.221 112 F CB 0.160 39.074 39.000 -0.144 0.000 1.014 112 F HN 0.355 nan 8.300 nan 0.000 0.473 113 L N -0.035 121.274 121.223 0.143 0.000 2.551 113 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 113 L C 0.981 177.956 176.870 0.174 0.000 1.153 113 L CA 0.156 55.069 54.840 0.122 0.000 0.851 113 L CB -1.513 40.404 42.059 -0.237 0.000 0.959 113 L HN 0.060 nan 8.230 nan 0.000 0.451 114 A N 0.735 123.615 122.820 0.100 0.000 2.395 114 A HA 0.077 4.397 4.320 -0.000 0.000 0.286 114 A C 1.232 178.874 177.584 0.097 0.000 1.193 114 A CA -0.236 51.871 52.037 0.117 0.000 0.852 114 A CB 0.350 19.401 19.000 0.086 0.000 1.118 114 A HN 0.250 nan 8.150 nan 0.000 0.524 115 E N 2.100 122.388 120.200 0.148 0.000 2.338 115 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 115 E C 0.615 177.252 176.600 0.061 0.000 1.007 115 E CA 1.367 57.845 56.400 0.129 0.000 0.849 115 E CB 0.068 29.875 29.700 0.179 0.000 0.774 115 E HN 0.805 nan 8.360 nan 0.000 0.506 116 A N -0.376 122.475 122.820 0.052 0.000 2.454 116 A HA 0.669 4.989 4.320 -0.000 0.000 0.302 116 A C -0.844 176.759 177.584 0.032 0.000 1.079 116 A CA -0.699 51.363 52.037 0.041 0.000 0.731 116 A CB 1.558 20.589 19.000 0.051 0.000 1.299 116 A HN 0.102 nan 8.150 nan 0.000 0.413 117 E N 0.059 120.273 120.200 0.023 0.000 2.281 117 E HA 0.666 5.016 4.350 -0.000 0.000 0.257 117 E C 0.579 177.190 176.600 0.019 0.000 0.971 117 E CA -0.003 56.407 56.400 0.016 0.000 0.839 117 E CB 1.690 31.391 29.700 0.002 0.000 1.238 117 E HN 0.794 nan 8.360 nan 0.000 0.412 118 A N 1.180 124.009 122.820 0.016 0.000 2.265 118 A HA 0.032 4.352 4.320 -0.000 0.000 0.213 118 A C 0.598 178.189 177.584 0.010 0.000 1.255 118 A CA 0.725 52.771 52.037 0.015 0.000 0.862 118 A CB -0.426 18.581 19.000 0.013 0.000 0.852 118 A HN 0.524 nan 8.150 nan 0.000 0.484 119 E N -0.759 119.447 120.200 0.010 0.000 2.378 119 E HA 0.343 4.692 4.350 -0.000 0.000 0.200 119 E C 1.065 177.671 176.600 0.010 0.000 0.882 119 E CA 0.900 57.304 56.400 0.007 0.000 1.061 119 E CB 0.125 29.827 29.700 0.004 0.000 1.049 119 E HN 0.340 nan 8.360 nan 0.000 0.494 120 A N 0.941 123.770 122.820 0.015 0.000 3.257 120 A HA 0.302 4.622 4.320 -0.000 0.000 0.308 120 A C 0.594 178.194 177.584 0.027 0.000 1.175 120 A CA -0.183 51.865 52.037 0.019 0.000 1.018 120 A CB -0.909 18.104 19.000 0.022 0.000 1.088 120 A HN 0.156 nan 8.150 nan 0.000 0.567 121 I N 0.028 120.612 120.570 0.023 0.000 2.133 121 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 121 I C 2.224 178.357 176.117 0.027 0.000 1.074 121 I CA 1.618 62.934 61.300 0.026 0.000 1.342 121 I CB -0.669 37.343 38.000 0.020 0.000 1.053 121 I HN 0.570 nan 8.210 nan 0.000 0.404 122 D N 2.084 122.495 120.400 0.018 0.000 2.127 122 D HA -0.324 4.316 4.640 -0.000 0.000 0.190 122 D C 2.130 178.438 176.300 0.013 0.000 1.000 122 D CA 2.376 56.384 54.000 0.013 0.000 0.839 122 D CB -0.085 40.719 40.800 0.007 0.000 0.955 122 D HN 0.376 nan 8.370 nan 0.000 0.446 123 A N 0.685 123.514 122.820 0.014 0.000 1.948 123 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 123 A C 2.792 180.387 177.584 0.018 0.000 1.177 123 A CA 2.199 54.240 52.037 0.008 0.000 0.636 123 A CB -0.976 18.035 19.000 0.017 0.000 0.815 123 A HN 0.290 nan 8.150 nan 0.000 0.449 124 V N -0.161 119.790 119.914 0.062 0.000 2.220 124 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 124 V C 2.370 178.525 176.094 0.101 0.000 1.056 124 V CA 2.253 64.627 62.300 0.123 0.000 1.016 124 V CB -1.141 30.741 31.823 0.099 0.000 0.639 124 V HN 0.525 nan 8.190 nan 0.000 0.446 125 L N -0.207 121.051 121.223 0.058 0.000 2.272 125 L HA -0.364 3.976 4.340 -0.000 0.000 0.233 125 L C 2.481 179.367 176.870 0.027 0.000 1.125 125 L CA 2.552 57.416 54.840 0.040 0.000 0.851 125 L CB -1.293 40.774 42.059 0.014 0.000 0.933 125 L HN 0.478 nan 8.230 nan 0.000 0.452 126 E N -1.051 119.126 120.200 -0.039 0.000 2.086 126 E HA -0.279 4.071 4.350 -0.000 0.000 0.205 126 E C 2.189 178.739 176.600 -0.084 0.000 1.027 126 E CA 1.992 58.326 56.400 -0.110 0.000 0.830 126 E CB -0.215 29.349 29.700 -0.227 0.000 0.751 126 E HN 0.647 nan 8.360 nan 0.000 0.456 127 H N -0.563 118.549 119.070 0.069 0.000 2.457 127 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 127 H C 2.215 177.647 175.328 0.173 0.000 1.092 127 H CA 1.460 57.577 56.048 0.115 0.000 1.309 127 H CB -0.305 29.590 29.762 0.222 0.000 1.382 127 H HN 0.236 nan 8.280 nan 0.000 0.535 128 V N 0.027 120.090 119.914 0.247 0.000 2.788 128 V HA -0.042 4.078 4.120 -0.000 0.000 0.251 128 V C 2.273 178.428 176.094 0.102 0.000 1.068 128 V CA 1.226 63.649 62.300 0.205 0.000 1.090 128 V CB -0.455 31.443 31.823 0.125 0.000 0.710 128 V HN 0.257 nan 8.190 nan 0.000 0.467 129 V N 0.576 120.521 119.914 0.052 0.000 2.500 129 V HA 0.338 4.458 4.120 -0.000 0.000 0.243 129 V C 2.463 178.554 176.094 -0.004 0.000 1.039 129 V CA 1.790 64.099 62.300 0.016 0.000 1.053 129 V CB -0.370 31.453 31.823 -0.001 0.000 0.695 129 V HN 0.557 nan 8.190 nan 0.000 0.463 130 A N -1.006 121.802 122.820 -0.019 0.000 2.218 130 A HA 0.197 4.517 4.320 -0.000 0.000 0.209 130 A C 1.006 178.546 177.584 -0.073 0.000 1.168 130 A CA 0.538 52.550 52.037 -0.042 0.000 0.804 130 A CB -0.283 18.686 19.000 -0.051 0.000 0.834 130 A HN 0.822 nan 8.150 nan 0.000 0.482 131 Q N 0.410 120.161 119.800 -0.081 0.000 2.457 131 Q HA -0.170 4.170 4.340 -0.000 0.000 0.333 131 Q C -1.645 174.048 176.000 -0.512 0.000 1.448 131 Q CA 1.194 56.833 55.803 -0.274 0.000 0.891 131 Q CB -2.248 26.375 28.738 -0.193 0.000 1.142 131 Q HN 0.837 nan 8.270 nan 0.000 0.375 132 D N 1.022 121.219 120.400 -0.339 0.000 2.441 132 D HA 0.645 5.285 4.640 -0.000 0.000 0.231 132 D C 0.142 176.361 176.300 -0.135 0.000 1.073 132 D CA -0.193 53.735 54.000 -0.120 0.000 0.850 132 D CB 0.420 41.390 40.800 0.283 0.000 1.062 132 D HN 0.352 nan 8.370 nan 0.000 0.524 133 Y N -1.177 119.134 120.300 0.019 0.000 3.035 133 Y HA 0.530 5.079 4.550 -0.000 0.000 0.388 133 Y C -1.212 174.694 175.900 0.010 0.000 1.268 133 Y CA -1.503 56.569 58.100 -0.047 0.000 1.128 133 Y CB 0.913 39.337 38.460 -0.061 0.000 1.820 133 Y HN 0.096 nan 8.280 nan 0.000 0.432 134 R N 0.341 121.035 120.500 0.323 0.000 2.799 134 R HA 0.810 5.150 4.340 -0.000 0.000 0.270 134 R C -1.785 174.658 176.300 0.237 0.000 1.010 134 R CA -1.123 55.113 56.100 0.227 0.000 0.916 134 R CB 3.103 33.479 30.300 0.127 0.000 1.228 134 R HN 0.879 nan 8.270 nan 0.000 0.469 135 V N -0.839 119.188 119.914 0.189 0.000 2.407 135 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 135 V C -0.666 175.512 176.094 0.140 0.000 1.018 135 V CA -0.777 61.635 62.300 0.187 0.000 0.842 135 V CB 1.539 33.460 31.823 0.163 0.000 0.996 135 V HN 0.693 nan 8.190 nan 0.000 0.426 136 E N 2.957 123.244 120.200 0.146 0.000 2.204 136 E HA 0.447 4.797 4.350 -0.000 0.000 0.276 136 E C -1.210 175.448 176.600 0.098 0.000 0.974 136 E CA -0.668 55.782 56.400 0.083 0.000 0.815 136 E CB 1.407 31.118 29.700 0.019 0.000 1.119 136 E HN 0.789 nan 8.360 nan 0.000 0.393 137 D N 3.278 123.718 120.400 0.066 0.000 2.517 137 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 137 D C -0.374 175.957 176.300 0.052 0.000 1.158 137 D CA -0.203 53.839 54.000 0.069 0.000 0.992 137 D CB 0.130 40.958 40.800 0.047 0.000 1.058 137 D HN 0.024 nan 8.370 nan 0.000 0.516 138 R N 1.289 121.829 120.500 0.066 0.000 2.504 138 R HA 0.002 4.342 4.340 -0.000 0.000 0.291 138 R C 0.543 176.876 176.300 0.055 0.000 0.974 138 R CA -0.270 55.845 56.100 0.026 0.000 1.077 138 R CB 0.444 30.767 30.300 0.040 0.000 0.926 138 R HN 0.472 nan 8.270 nan 0.000 0.407 139 L N 2.867 124.108 121.223 0.030 0.000 2.559 139 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 139 L C 0.711 177.631 176.870 0.084 0.000 1.205 139 L CA 0.763 55.631 54.840 0.048 0.000 0.907 139 L CB 0.499 42.577 42.059 0.032 0.000 1.153 139 L HN 0.759 nan 8.230 nan 0.000 0.490 140 T N 3.953 118.571 114.554 0.106 0.000 2.930 140 T HA 0.681 5.031 4.350 -0.000 0.000 0.290 140 T C -0.618 174.172 174.700 0.150 0.000 1.052 140 T CA -0.858 61.342 62.100 0.167 0.000 1.017 140 T CB 1.447 70.456 68.868 0.236 0.000 1.137 140 T HN 0.448 nan 8.240 nan 0.000 0.511 141 L N 1.620 122.957 121.223 0.189 0.000 2.354 141 L HA 0.637 4.977 4.340 -0.000 0.000 0.269 141 L C -0.731 176.250 176.870 0.185 0.000 1.005 141 L CA -0.883 54.044 54.840 0.145 0.000 0.819 141 L CB 2.056 44.177 42.059 0.103 0.000 1.311 141 L HN 0.724 nan 8.230 nan 0.000 0.423 142 D N 0.915 121.396 120.400 0.135 0.000 2.217 142 D HA 0.546 5.186 4.640 -0.000 0.000 0.243 142 D C -1.348 175.008 176.300 0.095 0.000 1.054 142 D CA -0.167 53.914 54.000 0.136 0.000 0.838 142 D CB 2.090 42.951 40.800 0.102 0.000 1.162 142 D HN 0.263 nan 8.370 nan 0.000 0.472 143 V N 4.606 124.575 119.914 0.091 0.000 2.735 143 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 143 V C -1.230 174.892 176.094 0.046 0.000 1.061 143 V CA -0.521 61.812 62.300 0.055 0.000 0.913 143 V CB 1.719 33.566 31.823 0.039 0.000 1.005 143 V HN 0.469 nan 8.190 nan 0.000 0.428 144 V N 4.966 124.900 119.914 0.032 0.000 2.841 144 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 144 V C -0.818 175.284 176.094 0.014 0.000 1.090 144 V CA -0.314 62.000 62.300 0.023 0.000 0.930 144 V CB 1.668 33.506 31.823 0.024 0.000 1.014 144 V HN 1.630 nan 8.190 nan 0.000 0.425 145 V N 5.957 125.876 119.914 0.007 0.000 2.439 145 V HA 0.830 4.950 4.120 -0.000 0.000 0.282 145 V C -0.119 175.978 176.094 0.005 0.000 1.039 145 V CA -0.300 62.002 62.300 0.004 0.000 0.913 145 V CB 1.223 33.044 31.823 -0.003 0.000 0.983 145 V HN 1.174 nan 8.190 nan 0.000 0.460 146 R N 4.290 124.793 120.500 0.005 0.000 2.673 146 R HA 0.669 5.009 4.340 -0.000 0.000 0.281 146 R C -1.486 174.816 176.300 0.004 0.000 0.991 146 R CA -0.807 55.296 56.100 0.005 0.000 0.896 146 R CB 1.822 32.126 30.300 0.006 0.000 1.201 146 R HN 0.654 nan 8.270 nan 0.000 0.457 147 Q N 1.088 120.890 119.800 0.003 0.000 2.506 147 Q HA 0.347 4.687 4.340 -0.000 0.000 0.242 147 Q C -0.171 175.830 176.000 0.003 0.000 1.060 147 Q CA -0.120 55.685 55.803 0.003 0.000 0.826 147 Q CB 1.840 30.580 28.738 0.003 0.000 1.169 147 Q HN 0.938 nan 8.270 nan 0.000 0.521 148 G N 1.201 110.002 108.800 0.002 0.000 2.292 148 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.221 148 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.221 148 G C 0.931 175.833 174.900 0.003 0.000 0.657 148 G CA 0.415 45.516 45.100 0.002 0.000 1.036 148 G HN 1.200 nan 8.290 nan 0.000 0.309 149 G N 1.687 110.489 108.800 0.003 0.000 2.270 149 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.268 149 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.268 149 G C 0.817 175.720 174.900 0.004 0.000 0.982 149 G CA 1.441 46.544 45.100 0.004 0.000 0.628 149 G HN 1.614 nan 8.290 nan 0.000 0.544 150 R N 0.844 121.347 120.500 0.004 0.000 2.522 150 R HA 0.544 4.884 4.340 -0.000 0.000 0.290 150 R C 0.609 176.912 176.300 0.005 0.000 1.216 150 R CA -0.876 55.227 56.100 0.004 0.000 1.250 150 R CB -0.280 30.022 30.300 0.003 0.000 1.143 150 R HN 0.304 nan 8.270 nan 0.000 0.553 151 I N 5.661 126.235 120.570 0.006 0.000 2.769 151 I HA -0.096 4.074 4.170 -0.000 0.000 0.285 151 I C 1.375 177.496 176.117 0.007 0.000 1.173 151 I CA 0.088 61.393 61.300 0.008 0.000 1.389 151 I CB 0.770 38.776 38.000 0.011 0.000 1.404 151 I HN 0.497 nan 8.210 nan 0.000 0.544 152 V N 1.770 121.687 119.914 0.005 0.000 3.647 152 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 152 V C 0.530 176.624 176.094 0.001 0.000 1.314 152 V CA 0.013 62.314 62.300 0.002 0.000 1.125 152 V CB -0.897 30.926 31.823 -0.001 0.000 0.907 152 V HN 0.939 nan 8.190 nan 0.000 0.434 153 N N -0.343 118.359 118.700 0.004 0.000 4.107 153 N HA 0.438 5.177 4.740 -0.000 0.000 0.213 153 N C -1.383 174.135 175.510 0.013 0.000 1.216 153 N CA -0.726 52.327 53.050 0.004 0.000 0.925 153 N CB 1.698 40.180 38.487 -0.009 0.000 1.541 153 N HN 0.327 nan 8.380 nan 0.000 0.524 154 R N 0.973 121.486 120.500 0.023 0.000 2.774 154 R HA 0.802 5.142 4.340 -0.000 0.000 0.272 154 R C -1.363 174.970 176.300 0.054 0.000 1.000 154 R CA -0.564 55.561 56.100 0.041 0.000 0.906 154 R CB 1.962 32.295 30.300 0.055 0.000 1.227 154 R HN 0.550 nan 8.270 nan 0.000 0.468 155 G N 1.428 110.271 108.800 0.072 0.000 2.690 155 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 155 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 155 G C -1.881 173.117 174.900 0.164 0.000 1.403 155 G CA -0.788 44.357 45.100 0.074 0.000 0.864 155 G HN 0.617 nan 8.290 nan 0.000 0.480 156 W N -0.384 120.932 121.300 0.027 0.000 2.967 156 W HA 0.862 5.522 4.660 -0.000 0.000 0.342 156 W C -0.881 175.667 176.519 0.050 0.000 1.162 156 W CA -1.128 56.239 57.345 0.036 0.000 1.085 156 W CB 1.502 30.983 29.460 0.035 0.000 1.460 156 W HN 1.308 nan 8.180 nan 0.000 0.584 157 A N 1.403 124.329 122.820 0.177 0.000 2.589 157 A HA 0.527 4.847 4.320 -0.000 0.000 0.296 157 A C -1.037 176.661 177.584 0.190 0.000 1.062 157 A CA -0.499 51.446 52.037 -0.154 0.000 0.686 157 A CB 1.819 20.781 19.000 -0.063 0.000 1.282 157 A HN 0.643 nan 8.150 nan 0.000 0.404 158 L N 1.085 122.350 121.223 0.070 0.000 2.185 158 L HA 0.184 4.524 4.340 -0.000 0.000 0.198 158 L C 1.618 178.568 176.870 0.133 0.000 1.079 158 L CA 1.898 56.893 54.840 0.259 0.000 0.780 158 L CB -0.801 41.442 42.059 0.306 0.000 0.955 158 L HN 0.795 nan 8.230 nan 0.000 0.462 159 N N -0.195 118.541 118.700 0.059 0.000 2.131 159 N HA -0.010 4.730 4.740 -0.000 0.000 0.190 159 N C 0.295 175.827 175.510 0.037 0.000 1.055 159 N CA 1.328 54.399 53.050 0.036 0.000 0.853 159 N CB 0.116 38.617 38.487 0.024 0.000 1.035 159 N HN 0.568 nan 8.380 nan 0.000 0.440 160 E N -1.038 119.179 120.200 0.029 0.000 2.432 160 E HA 0.203 4.553 4.350 -0.000 0.000 0.279 160 E C -1.628 174.980 176.600 0.014 0.000 1.099 160 E CA -0.622 55.793 56.400 0.026 0.000 0.859 160 E CB 1.312 31.028 29.700 0.027 0.000 1.402 160 E HN -0.160 nan 8.360 nan 0.000 0.451 161 V N 0.655 120.575 119.914 0.010 0.000 2.304 161 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 161 V C -0.017 176.077 176.094 0.000 0.000 1.018 161 V CA -0.794 61.513 62.300 0.012 0.000 0.814 161 V CB 0.811 32.643 31.823 0.014 0.000 1.021 161 V HN 0.599 nan 8.190 nan 0.000 0.440 162 S N 5.501 121.210 115.700 0.016 0.000 2.422 162 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 162 S C -0.294 174.329 174.600 0.040 0.000 1.118 162 S CA -0.497 57.679 58.200 -0.041 0.000 1.083 162 S CB 0.641 63.752 63.200 -0.150 0.000 0.971 162 S HN 0.717 nan 8.310 nan 0.000 0.478 163 L N 5.208 126.437 121.223 0.010 0.000 2.410 163 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 163 L C -0.242 176.655 176.870 0.045 0.000 1.152 163 L CA 0.293 55.158 54.840 0.042 0.000 0.855 163 L CB 0.533 42.610 42.059 0.030 0.000 1.129 163 L HN 0.749 nan 8.230 nan 0.000 0.463 164 E N 5.002 125.262 120.200 0.099 0.000 2.272 164 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 164 E C -0.994 175.661 176.600 0.091 0.000 0.877 164 E CA -0.887 55.572 56.400 0.098 0.000 0.755 164 E CB 2.313 32.108 29.700 0.159 0.000 1.192 164 E HN 0.460 nan 8.360 nan 0.000 0.422 165 K N 1.118 121.558 120.400 0.067 0.000 2.234 165 K HA 0.190 4.510 4.320 -0.000 0.000 0.251 165 K C 0.477 177.104 176.600 0.045 0.000 1.011 165 K CA -0.213 56.109 56.287 0.058 0.000 0.889 165 K CB 0.301 32.834 32.500 0.055 0.000 1.011 165 K HN 0.553 nan 8.250 nan 0.000 0.505 166 G N 0.994 109.798 108.800 0.007 0.000 2.720 166 G HA2 0.077 4.037 3.960 -0.000 0.000 0.237 166 G HA3 0.077 4.037 3.960 -0.000 0.000 0.237 166 G C -1.423 173.471 174.900 -0.010 0.000 1.239 166 G CA -1.028 44.050 45.100 -0.038 0.000 0.847 166 G HN 0.624 nan 8.290 nan 0.000 0.593 167 P HA 0.054 nan 4.420 nan 0.000 0.220 167 P C 1.142 178.442 177.300 0.001 0.000 1.154 167 P CA 0.625 63.731 63.100 0.011 0.000 0.837 167 P CB 0.598 32.311 31.700 0.021 0.000 0.815 168 R N -0.956 119.537 120.500 -0.013 0.000 2.552 168 R HA 0.292 4.632 4.340 -0.000 0.000 0.314 168 R C 0.262 176.566 176.300 0.006 0.000 1.041 168 R CA -0.405 55.693 56.100 -0.003 0.000 1.076 168 R CB -0.174 30.125 30.300 -0.003 0.000 1.290 168 R HN 0.130 nan 8.270 nan 0.000 0.563 169 L N -1.677 119.548 121.223 0.005 0.000 2.891 169 L HA 0.518 4.858 4.340 -0.000 0.000 0.216 169 L C 1.290 178.196 176.870 0.060 0.000 1.209 169 L CA -0.142 54.726 54.840 0.047 0.000 0.957 169 L CB 0.179 42.252 42.059 0.024 0.000 1.876 169 L HN 0.024 nan 8.230 nan 0.000 0.532 170 G N -1.669 107.185 108.800 0.089 0.000 3.075 170 G HA2 0.490 4.450 3.960 -0.000 0.000 0.253 170 G HA3 0.490 4.450 3.960 -0.000 0.000 0.253 170 G C -1.090 173.841 174.900 0.052 0.000 1.353 170 G CA -0.686 44.446 45.100 0.053 0.000 1.051 170 G HN 0.315 nan 8.290 nan 0.000 0.553 171 V N -0.062 119.870 119.914 0.029 0.000 2.843 171 V HA 0.087 4.207 4.120 -0.000 0.000 0.305 171 V C 0.026 176.160 176.094 0.067 0.000 1.120 171 V CA 0.156 62.478 62.300 0.036 0.000 1.254 171 V CB 0.952 32.785 31.823 0.016 0.000 0.901 171 V HN 0.540 nan 8.190 nan 0.000 0.503 172 L N 6.618 127.890 121.223 0.082 0.000 2.282 172 L HA 0.710 5.050 4.340 -0.000 0.000 0.288 172 L C 0.622 177.562 176.870 0.116 0.000 1.033 172 L CA 0.303 55.200 54.840 0.096 0.000 0.807 172 L CB 1.008 43.122 42.059 0.092 0.000 1.209 172 L HN 0.670 nan 8.230 nan 0.000 0.423 173 G N 4.149 113.005 108.800 0.092 0.000 2.398 173 G HA2 0.483 4.443 3.960 -0.000 0.000 0.246 173 G HA3 0.483 4.443 3.960 -0.000 0.000 0.246 173 G C -1.022 173.919 174.900 0.069 0.000 1.289 173 G CA -0.111 45.038 45.100 0.082 0.000 0.869 173 G HN 0.630 nan 8.290 nan 0.000 0.543 174 V N 1.924 121.864 119.914 0.043 0.000 3.077 174 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 174 V C -0.802 175.185 176.094 -0.178 0.000 1.276 174 V CA -0.638 61.639 62.300 -0.039 0.000 0.993 174 V CB 2.479 34.315 31.823 0.021 0.000 1.076 174 V HN 0.628 nan 8.190 nan 0.000 0.434 175 V N 4.436 124.251 119.914 -0.164 0.000 2.487 175 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 175 V C -0.468 175.512 176.094 -0.191 0.000 1.028 175 V CA -0.569 61.608 62.300 -0.206 0.000 0.860 175 V CB 2.134 33.887 31.823 -0.117 0.000 0.991 175 V HN 0.590 nan 8.190 nan 0.000 0.427 176 V N 5.439 125.202 119.914 -0.251 0.000 2.370 176 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 176 V C -0.047 175.996 176.094 -0.085 0.000 1.029 176 V CA -0.488 61.721 62.300 -0.151 0.000 0.870 176 V CB 1.501 33.233 31.823 -0.151 0.000 0.984 176 V HN 0.916 nan 8.190 nan 0.000 0.451 177 E N 5.710 125.881 120.200 -0.048 0.000 2.187 177 E HA 0.672 5.022 4.350 -0.000 0.000 0.268 177 E C -1.128 175.467 176.600 -0.008 0.000 0.896 177 E CA -0.522 55.863 56.400 -0.025 0.000 0.766 177 E CB 2.487 32.175 29.700 -0.021 0.000 1.142 177 E HN 0.541 nan 8.360 nan 0.000 0.408 178 I N 1.554 122.125 120.570 0.002 0.000 2.582 178 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 178 I C -0.429 175.694 176.117 0.010 0.000 1.066 178 I CA -0.825 60.481 61.300 0.010 0.000 1.053 178 I CB 1.861 39.873 38.000 0.019 0.000 1.241 178 I HN 0.468 nan 8.210 nan 0.000 0.421 179 D N 4.120 124.526 120.400 0.011 0.000 2.911 179 D HA -0.177 4.463 4.640 -0.000 0.000 0.227 179 D C 1.164 177.468 176.300 0.006 0.000 1.164 179 D CA 1.745 55.751 54.000 0.010 0.000 0.782 179 D CB -0.967 39.840 40.800 0.011 0.000 1.094 179 D HN 1.211 nan 8.370 nan 0.000 0.425 180 G N -0.541 108.261 108.800 0.004 0.000 2.168 180 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.257 180 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.257 180 G C 0.121 175.020 174.900 -0.002 0.000 0.997 180 G CA 0.584 45.684 45.100 0.000 0.000 0.708 180 G HN 0.345 nan 8.290 nan 0.000 0.520 181 R N 0.105 120.605 120.500 -0.001 0.000 2.445 181 R HA 0.503 4.843 4.340 -0.000 0.000 0.308 181 R C -2.711 173.586 176.300 -0.006 0.000 0.961 181 R CA -2.865 53.233 56.100 -0.002 0.000 0.862 181 R CB 1.505 31.806 30.300 0.003 0.000 1.144 181 R HN 0.171 nan 8.270 nan 0.000 0.447 182 P HA 0.102 nan 4.420 nan 0.000 0.281 182 P C 0.269 177.559 177.300 -0.017 0.000 1.286 182 P CA -0.171 62.913 63.100 -0.027 0.000 0.772 182 P CB 1.432 33.111 31.700 -0.034 0.000 0.862 183 V N 2.681 122.586 119.914 -0.014 0.000 3.307 183 V HA 0.081 4.201 4.120 -0.000 0.000 0.253 183 V C 0.616 176.735 176.094 0.040 0.000 1.149 183 V CA 1.471 63.788 62.300 0.029 0.000 1.112 183 V CB 0.181 32.038 31.823 0.057 0.000 0.777 183 V HN 0.880 nan 8.190 nan 0.000 0.464 184 S N -0.866 114.804 115.700 -0.050 0.000 2.604 184 S HA 0.724 5.194 4.470 -0.000 0.000 0.296 184 S C -0.883 173.490 174.600 -0.379 0.000 1.097 184 S CA -0.106 58.031 58.200 -0.104 0.000 0.883 184 S CB 1.067 64.281 63.200 0.024 0.000 1.081 184 S HN 0.712 nan 8.310 nan 0.000 0.448 185 A N 2.106 124.727 122.820 -0.332 0.000 2.374 185 A HA 1.075 5.395 4.320 -0.000 0.000 0.317 185 A C -0.706 176.677 177.584 -0.334 0.000 1.094 185 A CA -0.894 50.885 52.037 -0.430 0.000 0.765 185 A CB 0.637 19.535 19.000 -0.169 0.000 1.268 185 A HN 2.010 nan 8.150 nan 0.000 0.438 186 F N -1.292 118.679 119.950 0.034 0.000 3.031 186 F HA 0.651 5.178 4.527 0.000 0.000 0.326 186 F C -0.022 175.804 175.800 0.042 0.000 1.143 186 F CA -0.958 57.069 58.000 0.044 0.000 0.871 186 F CB 0.190 39.218 39.000 0.046 0.000 1.377 186 F HN 0.932 nan 8.300 nan 0.000 0.462 187 G N -0.718 108.312 108.800 0.384 0.000 2.412 187 G HA2 0.723 4.683 3.960 -0.000 0.000 0.318 187 G HA3 0.723 4.683 3.960 -0.000 0.000 0.318 187 G C -0.850 174.159 174.900 0.180 0.000 1.146 187 G CA -0.177 45.065 45.100 0.237 0.000 0.882 187 G HN 1.777 nan 8.290 nan 0.000 0.501 188 C N -0.544 118.825 119.300 0.116 0.000 3.253 188 C HA 0.512 4.972 4.460 -0.000 0.000 0.362 188 C C 0.728 175.729 174.990 0.018 0.000 1.487 188 C CA -0.674 58.351 59.018 0.012 0.000 1.179 188 C CB 0.942 28.647 27.740 -0.057 0.000 1.660 188 C HN 0.518 nan 8.230 nan 0.000 0.438 189 D N 0.541 120.933 120.400 -0.014 0.000 2.178 189 D HA 0.399 5.039 4.640 -0.000 0.000 0.201 189 D C 1.159 177.467 176.300 0.013 0.000 0.980 189 D CA 2.922 56.923 54.000 0.002 0.000 0.842 189 D CB -0.076 40.719 40.800 -0.008 0.000 0.948 189 D HN 1.291 nan 8.370 nan 0.000 0.472 190 G N -2.230 106.574 108.800 0.007 0.000 2.356 190 G HA2 0.294 4.254 3.960 -0.000 0.000 0.266 190 G HA3 0.294 4.254 3.960 -0.000 0.000 0.266 190 G C -1.791 173.123 174.900 0.022 0.000 1.312 190 G CA -0.383 44.734 45.100 0.029 0.000 0.922 190 G HN 0.018 nan 8.290 nan 0.000 0.480 191 V N 0.125 120.044 119.914 0.008 0.000 2.971 191 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 191 V C -0.543 175.512 176.094 -0.065 0.000 1.130 191 V CA -0.626 61.675 62.300 0.001 0.000 0.964 191 V CB 1.863 33.731 31.823 0.077 0.000 1.029 191 V HN 0.734 nan 8.190 nan 0.000 0.427 192 L N 3.620 124.787 121.223 -0.094 0.000 2.329 192 L HA 0.757 5.097 4.340 -0.000 0.000 0.279 192 L C -0.881 175.957 176.870 -0.053 0.000 1.014 192 L CA -0.784 53.983 54.840 -0.122 0.000 0.814 192 L CB 2.055 43.999 42.059 -0.191 0.000 1.257 192 L HN 0.386 nan 8.230 nan 0.000 0.424 193 V N 1.517 121.411 119.914 -0.033 0.000 2.444 193 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 193 V C -0.215 175.882 176.094 0.005 0.000 1.022 193 V CA -0.432 61.865 62.300 -0.005 0.000 0.850 193 V CB 1.520 33.349 31.823 0.008 0.000 0.992 193 V HN 0.775 nan 8.190 nan 0.000 0.426 194 S N 3.064 118.772 115.700 0.013 0.000 2.566 194 S HA 0.705 5.175 4.470 -0.000 0.000 0.298 194 S C 0.060 174.679 174.600 0.032 0.000 1.083 194 S CA -0.109 58.105 58.200 0.023 0.000 0.978 194 S CB 1.993 65.207 63.200 0.024 0.000 1.073 194 S HN 1.097 nan 8.310 nan 0.000 0.491 195 T N 2.079 116.656 114.554 0.040 0.000 2.898 195 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 195 T C -1.928 172.780 174.700 0.013 0.000 1.049 195 T CA -1.120 61.003 62.100 0.038 0.000 1.095 195 T CB 0.540 69.444 68.868 0.061 0.000 0.976 195 T HN 0.395 nan 8.240 nan 0.000 0.539 196 P HA -0.126 nan 4.420 nan 0.000 0.217 196 P C 1.777 179.032 177.300 -0.076 0.000 1.148 196 P CA 1.628 64.711 63.100 -0.027 0.000 0.828 196 P CB -0.193 31.482 31.700 -0.041 0.000 0.783 197 T N -3.511 110.991 114.554 -0.087 0.000 2.995 197 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 197 T C 1.919 176.567 174.700 -0.087 0.000 1.091 197 T CA 1.365 63.391 62.100 -0.124 0.000 1.128 197 T CB -1.295 67.510 68.868 -0.106 0.000 0.891 197 T HN 0.100 nan 8.240 nan 0.000 0.492 198 G N 0.912 109.692 108.800 -0.034 0.000 2.813 198 G HA2 0.028 3.988 3.960 -0.000 0.000 0.209 198 G HA3 0.028 3.988 3.960 -0.000 0.000 0.209 198 G C 1.764 176.667 174.900 0.005 0.000 1.150 198 G CA 0.705 45.798 45.100 -0.012 0.000 0.785 198 G HN 0.683 nan 8.290 nan 0.000 0.535 199 S N 0.762 116.464 115.700 0.003 0.000 2.447 199 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 199 S C 2.110 176.769 174.600 0.098 0.000 1.006 199 S CA 1.806 60.044 58.200 0.062 0.000 0.957 199 S CB -0.563 62.680 63.200 0.071 0.000 0.773 199 S HN 0.372 nan 8.310 nan 0.000 0.507 200 T N -2.021 112.494 114.554 -0.065 0.000 3.122 200 T HA 0.719 5.069 4.350 -0.000 0.000 0.250 200 T C 0.879 175.453 174.700 -0.209 0.000 1.067 200 T CA 0.125 62.089 62.100 -0.227 0.000 0.966 200 T CB 0.250 68.618 68.868 -0.833 0.000 1.002 200 T HN 0.534 nan 8.240 nan 0.000 0.542 201 A N 0.693 123.480 122.820 -0.056 0.000 3.388 201 A HA 0.553 4.873 4.320 -0.000 0.000 0.200 201 A C 1.380 179.045 177.584 0.134 0.000 1.866 201 A CA -0.354 51.681 52.037 -0.004 0.000 1.898 201 A CB -1.093 17.899 19.000 -0.013 0.000 1.383 201 A HN 0.153 nan 8.150 nan 0.000 0.410 202 Y N 0.682 120.990 120.300 0.014 0.000 2.114 202 Y HA -0.193 4.358 4.550 0.000 0.000 0.282 202 Y C 2.821 178.746 175.900 0.041 0.000 1.165 202 Y CA 1.696 59.806 58.100 0.018 0.000 1.148 202 Y CB -0.911 37.542 38.460 -0.011 0.000 0.972 202 Y HN 0.419 nan 8.280 nan 0.000 0.504 203 A N -0.545 122.434 122.820 0.264 0.000 1.940 203 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 203 A C 2.255 179.936 177.584 0.161 0.000 1.176 203 A CA 1.665 53.787 52.037 0.142 0.000 0.631 203 A CB -1.542 17.509 19.000 0.085 0.000 0.814 203 A HN 0.569 nan 8.150 nan 0.000 0.446 204 F N 1.449 121.441 119.950 0.070 0.000 2.046 204 F HA -0.199 4.328 4.527 0.000 0.000 0.297 204 F C 2.598 178.415 175.800 0.029 0.000 1.123 204 F CA 2.163 60.195 58.000 0.053 0.000 1.199 204 F CB -0.471 38.579 39.000 0.083 0.000 0.972 204 F HN 0.210 nan 8.300 nan 0.000 0.474 205 S N 0.450 116.280 115.700 0.217 0.000 2.374 205 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 205 S C 1.960 176.561 174.600 0.001 0.000 1.037 205 S CA 1.140 59.383 58.200 0.071 0.000 1.024 205 S CB -0.932 62.319 63.200 0.086 0.000 0.861 205 S HN 0.519 nan 8.310 nan 0.000 0.456 206 A N 0.124 123.001 122.820 0.096 0.000 2.276 206 A HA 0.511 4.831 4.320 -0.000 0.000 0.212 206 A C 1.512 179.059 177.584 -0.061 0.000 1.230 206 A CA 0.718 52.785 52.037 0.049 0.000 0.844 206 A CB -0.773 18.271 19.000 0.073 0.000 0.860 206 A HN 0.874 nan 8.150 nan 0.000 0.486 207 G N -2.330 106.391 108.800 -0.132 0.000 2.184 207 G HA2 0.010 3.970 3.960 -0.000 0.000 0.206 207 G HA3 0.010 3.970 3.960 -0.000 0.000 0.206 207 G C 0.592 175.401 174.900 -0.152 0.000 0.995 207 G CA -0.020 44.979 45.100 -0.168 0.000 0.651 207 G HN 1.313 nan 8.290 nan 0.000 0.511 208 G N 0.533 109.266 108.800 -0.112 0.000 2.448 208 G HA2 0.710 4.670 3.960 -0.000 0.000 0.285 208 G HA3 0.710 4.670 3.960 -0.000 0.000 0.285 208 G C -1.670 173.231 174.900 0.001 0.000 1.176 208 G CA -0.584 44.493 45.100 -0.038 0.000 0.852 208 G HN 0.252 nan 8.290 nan 0.000 0.530 209 P HA 0.323 nan 4.420 nan 0.000 0.279 209 P C -0.460 176.990 177.300 0.250 0.000 1.276 209 P CA -0.524 62.659 63.100 0.139 0.000 0.801 209 P CB 1.382 33.147 31.700 0.107 0.000 1.127 210 V N 1.444 121.551 119.914 0.321 0.000 2.432 210 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 210 V C 0.597 176.889 176.094 0.329 0.000 1.043 210 V CA -0.309 62.203 62.300 0.353 0.000 0.925 210 V CB 0.261 32.347 31.823 0.438 0.000 0.985 210 V HN 0.308 nan 8.190 nan 0.000 0.466 211 L N 3.876 125.240 121.223 0.235 0.000 2.317 211 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 211 L C 0.016 177.005 176.870 0.197 0.000 1.024 211 L CA -0.482 54.498 54.840 0.233 0.000 0.810 211 L CB 1.602 43.727 42.059 0.110 0.000 1.240 211 L HN 0.617 nan 8.230 nan 0.000 0.427 212 W N 4.353 125.595 121.300 -0.096 0.000 2.322 212 W HA 0.057 4.717 4.660 -0.000 0.000 0.328 212 W C -1.262 175.025 176.519 -0.388 0.000 1.395 212 W CA -1.081 56.098 57.345 -0.277 0.000 1.267 212 W CB 1.180 30.555 29.460 -0.141 0.000 1.259 212 W HN 0.427 nan 8.180 nan 0.000 0.560 213 P HA -0.262 nan 4.420 nan 0.000 0.216 213 P C 0.759 177.846 177.300 -0.354 0.000 1.150 213 P CA 2.156 64.889 63.100 -0.612 0.000 0.837 213 P CB -0.045 31.081 31.700 -0.956 0.000 0.786 214 D N -1.892 118.344 120.400 -0.273 0.000 2.378 214 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 214 D C 0.727 176.992 176.300 -0.059 0.000 1.012 214 D CA -0.087 53.825 54.000 -0.146 0.000 0.905 214 D CB -0.485 40.269 40.800 -0.077 0.000 0.895 214 D HN -0.089 nan 8.370 nan 0.000 0.532 215 L N 0.804 122.003 121.223 -0.040 0.000 2.492 215 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 215 L C 0.183 177.047 176.870 -0.010 0.000 1.240 215 L CA 0.584 55.424 54.840 -0.001 0.000 0.831 215 L CB 0.386 42.457 42.059 0.020 0.000 1.100 215 L HN 0.099 nan 8.230 nan 0.000 0.505 216 E N 1.263 121.466 120.200 0.004 0.000 2.331 216 E HA 0.722 5.072 4.350 -0.000 0.000 0.243 216 E C -1.216 175.393 176.600 0.015 0.000 0.925 216 E CA -0.126 56.280 56.400 0.009 0.000 0.760 216 E CB 1.039 30.744 29.700 0.009 0.000 1.254 216 E HN 0.713 nan 8.360 nan 0.000 0.419 217 A N 2.925 125.756 122.820 0.018 0.000 2.522 217 A HA 0.553 4.873 4.320 -0.000 0.000 0.294 217 A C -1.673 175.926 177.584 0.026 0.000 1.001 217 A CA -0.731 51.319 52.037 0.022 0.000 0.642 217 A CB 0.638 19.652 19.000 0.024 0.000 1.326 217 A HN 0.391 nan 8.150 nan 0.000 0.435 218 I N 1.166 121.752 120.570 0.027 0.000 2.509 218 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 218 I C -0.589 175.544 176.117 0.027 0.000 1.020 218 I CA -0.619 60.698 61.300 0.029 0.000 1.088 218 I CB 1.867 39.885 38.000 0.030 0.000 1.267 218 I HN 0.601 nan 8.210 nan 0.000 0.430 219 L N 6.827 128.065 121.223 0.026 0.000 2.296 219 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 219 L C -1.021 175.857 176.870 0.014 0.000 1.023 219 L CA -0.704 54.150 54.840 0.024 0.000 0.812 219 L CB 1.765 43.842 42.059 0.031 0.000 1.223 219 L HN 0.312 nan 8.230 nan 0.000 0.421 220 V N 5.780 125.699 119.914 0.008 0.000 2.357 220 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 220 V C -0.160 175.924 176.094 -0.018 0.000 1.018 220 V CA -0.564 61.736 62.300 -0.001 0.000 0.841 220 V CB 1.804 33.632 31.823 0.008 0.000 0.991 220 V HN 0.470 nan 8.190 nan 0.000 0.437 221 V N 7.616 127.512 119.914 -0.031 0.000 2.443 221 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 221 V C -2.465 173.591 176.094 -0.064 0.000 1.021 221 V CA -1.988 60.279 62.300 -0.056 0.000 0.848 221 V CB 2.202 33.991 31.823 -0.057 0.000 0.998 221 V HN 0.685 nan 8.190 nan 0.000 0.424 222 P HA 0.192 nan 4.420 nan 0.000 0.275 222 P C -0.681 176.541 177.300 -0.130 0.000 1.227 222 P CA -0.235 62.832 63.100 -0.056 0.000 0.781 222 P CB 0.551 32.209 31.700 -0.069 0.000 0.906 223 N N 2.899 121.523 118.700 -0.127 0.000 2.501 223 N HA 0.096 4.836 4.740 -0.000 0.000 0.245 223 N C -0.707 174.733 175.510 -0.116 0.000 0.974 223 N CA -0.390 52.583 53.050 -0.129 0.000 0.941 223 N CB -0.337 38.056 38.487 -0.156 0.000 1.122 223 N HN 0.252 nan 8.380 nan 0.000 0.507 224 N N 1.526 120.158 118.700 -0.114 0.000 2.642 224 N HA -0.200 4.540 4.740 -0.000 0.000 0.269 224 N C -1.235 174.180 175.510 -0.158 0.000 1.073 224 N CA 0.618 53.606 53.050 -0.103 0.000 0.748 224 N CB -0.852 37.607 38.487 -0.047 0.000 0.894 224 N HN 0.569 nan 8.380 nan 0.000 0.548 225 A N 1.414 124.061 122.820 -0.289 0.000 2.260 225 A HA 0.195 4.515 4.320 -0.000 0.000 0.312 225 A C 0.436 177.820 177.584 -0.333 0.000 1.321 225 A CA -0.470 51.243 52.037 -0.539 0.000 0.928 225 A CB 0.270 18.603 19.000 -1.112 0.000 1.158 225 A HN 0.500 nan 8.150 nan 0.000 0.542 226 H N 2.665 121.580 119.070 -0.258 0.000 3.392 226 H HA 0.406 4.962 4.556 -0.000 0.000 0.253 226 H C 0.093 175.374 175.328 -0.080 0.000 1.682 226 H CA 0.806 56.782 56.048 -0.120 0.000 1.535 226 H CB -0.188 29.548 29.762 -0.043 0.000 1.823 226 H HN 0.761 nan 8.280 nan 0.000 0.576 227 A N 4.064 126.745 122.820 -0.232 0.000 2.566 227 A HA 0.253 4.573 4.320 -0.000 0.000 0.292 227 A C 0.551 178.088 177.584 -0.079 0.000 1.112 227 A CA -0.712 51.270 52.037 -0.092 0.000 0.707 227 A CB 1.143 20.111 19.000 -0.054 0.000 1.302 227 A HN 0.536 nan 8.150 nan 0.000 0.409 228 L N -0.443 120.798 121.223 0.030 0.000 2.141 228 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 228 L C 0.090 177.058 176.870 0.163 0.000 1.094 228 L CA 1.957 56.836 54.840 0.065 0.000 0.763 228 L CB -0.451 41.661 42.059 0.089 0.000 0.908 228 L HN 0.687 nan 8.230 nan 0.000 0.437 229 F N -0.858 119.093 119.950 0.002 0.000 2.689 229 F HA 0.532 5.059 4.527 0.000 0.000 0.332 229 F C 0.095 175.931 175.800 0.059 0.000 1.209 229 F CA -0.751 57.262 58.000 0.022 0.000 1.028 229 F CB 1.595 40.618 39.000 0.039 0.000 1.291 229 F HN -0.194 nan 8.300 nan 0.000 0.500 230 G N 4.209 112.749 108.800 -0.433 0.000 4.773 230 G HA2 0.170 4.130 3.960 -0.000 0.000 0.269 230 G HA3 0.170 4.130 3.960 -0.000 0.000 0.269 230 G C -0.384 174.238 174.900 -0.463 0.000 0.992 230 G CA -0.683 44.192 45.100 -0.375 0.000 0.775 230 G HN 0.542 nan 8.290 nan 0.000 0.471 231 R N 1.647 121.651 120.500 -0.826 0.000 2.523 231 R HA 0.206 4.546 4.340 -0.000 0.000 0.281 231 R C -2.188 173.929 176.300 -0.306 0.000 0.969 231 R CA -0.795 54.986 56.100 -0.531 0.000 1.093 231 R CB -0.124 29.816 30.300 -0.599 0.000 0.917 231 R HN 0.077 nan 8.270 nan 0.000 0.408 232 P HA -0.025 nan 4.420 nan 0.000 0.266 232 P C -0.746 176.523 177.300 -0.051 0.000 1.195 232 P CA 0.591 63.639 63.100 -0.087 0.000 0.768 232 P CB 0.566 32.236 31.700 -0.049 0.000 0.838 233 M N 2.256 121.841 119.600 -0.024 0.000 2.181 233 M HA 0.262 4.742 4.480 -0.000 0.000 0.323 233 M C -0.909 175.402 176.300 0.020 0.000 1.004 233 M CA -0.708 54.597 55.300 0.009 0.000 0.941 233 M CB 1.786 34.396 32.600 0.017 0.000 1.579 233 M HN -0.051 nan 8.290 nan 0.000 0.427 234 V N 3.099 123.031 119.914 0.029 0.000 2.288 234 V HA 0.268 4.388 4.120 -0.000 0.000 0.266 234 V C 0.512 176.625 176.094 0.031 0.000 1.048 234 V CA -0.624 61.695 62.300 0.032 0.000 0.842 234 V CB 0.392 32.237 31.823 0.038 0.000 1.064 234 V HN 0.917 nan 8.190 nan 0.000 0.472 235 T N 1.827 116.398 114.554 0.028 0.000 2.874 235 T HA 0.426 4.776 4.350 -0.000 0.000 0.281 235 T C 0.389 175.104 174.700 0.024 0.000 0.994 235 T CA -0.548 61.568 62.100 0.026 0.000 1.015 235 T CB 1.268 70.151 68.868 0.025 0.000 1.028 235 T HN 0.622 nan 8.240 nan 0.000 0.523 236 S N 1.991 117.704 115.700 0.022 0.000 2.528 236 S HA 0.274 4.744 4.470 -0.000 0.000 0.277 236 S C -1.690 172.923 174.600 0.020 0.000 1.297 236 S CA -1.249 56.962 58.200 0.020 0.000 1.052 236 S CB 0.685 63.895 63.200 0.017 0.000 0.917 236 S HN 0.632 nan 8.310 nan 0.000 0.492 237 P HA -0.214 nan 4.420 nan 0.000 0.217 237 P C 0.776 178.089 177.300 0.021 0.000 1.148 237 P CA 1.280 64.394 63.100 0.022 0.000 0.834 237 P CB -0.189 31.523 31.700 0.021 0.000 0.783 238 E N -0.519 119.692 120.200 0.018 0.000 2.379 238 E HA 0.339 4.689 4.350 -0.000 0.000 0.209 238 E C 0.304 176.914 176.600 0.017 0.000 1.284 238 E CA -0.212 56.197 56.400 0.017 0.000 1.333 238 E CB -0.410 29.298 29.700 0.014 0.000 1.307 238 E HN 0.106 nan 8.360 nan 0.000 0.441 239 A N 0.486 123.318 122.820 0.019 0.000 2.387 239 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 239 A C -0.466 177.130 177.584 0.020 0.000 1.165 239 A CA -0.707 51.341 52.037 0.019 0.000 0.814 239 A CB 1.856 20.868 19.000 0.019 0.000 1.357 239 A HN 0.109 nan 8.150 nan 0.000 0.443 240 T N 1.263 115.828 114.554 0.018 0.000 2.963 240 T HA 0.459 4.809 4.350 -0.000 0.000 0.328 240 T C -0.907 173.803 174.700 0.016 0.000 1.048 240 T CA 0.120 62.231 62.100 0.018 0.000 1.033 240 T CB -0.046 68.831 68.868 0.015 0.000 1.010 240 T HN 0.376 nan 8.240 nan 0.000 0.469 241 I N 3.110 123.691 120.570 0.018 0.000 2.365 241 I HA 0.654 4.824 4.170 -0.000 0.000 0.291 241 I C 0.316 176.440 176.117 0.011 0.000 1.004 241 I CA -0.174 61.135 61.300 0.014 0.000 1.311 241 I CB 1.204 39.214 38.000 0.017 0.000 1.401 241 I HN 0.696 nan 8.210 nan 0.000 0.491 242 A N 7.389 130.212 122.820 0.005 0.000 2.381 242 A HA 0.843 5.163 4.320 -0.000 0.000 0.299 242 A C -0.930 176.650 177.584 -0.007 0.000 1.049 242 A CA -0.409 51.629 52.037 0.002 0.000 0.715 242 A CB 0.599 19.599 19.000 0.000 0.000 1.222 242 A HN 0.539 nan 8.150 nan 0.000 0.428 243 I N 1.530 122.097 120.570 -0.004 0.000 2.355 243 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 243 I C 0.091 176.201 176.117 -0.010 0.000 0.999 243 I CA -0.189 61.104 61.300 -0.012 0.000 1.163 243 I CB 1.840 39.841 38.000 0.000 0.000 1.316 243 I HN 0.728 nan 8.210 nan 0.000 0.454 244 E N 6.462 126.649 120.200 -0.021 0.000 2.167 244 E HA 0.374 4.724 4.350 -0.000 0.000 0.284 244 E C -0.690 175.905 176.600 -0.008 0.000 1.016 244 E CA -0.571 55.821 56.400 -0.013 0.000 0.817 244 E CB 0.625 30.314 29.700 -0.018 0.000 1.080 244 E HN 0.293 nan 8.360 nan 0.000 0.397 245 I N 4.552 125.125 120.570 0.005 0.000 2.496 245 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 245 I C 0.868 176.995 176.117 0.016 0.000 1.080 245 I CA -0.443 60.867 61.300 0.017 0.000 1.404 245 I CB 0.287 38.301 38.000 0.024 0.000 1.403 245 I HN 0.643 nan 8.210 nan 0.000 0.539 246 E N 6.196 126.409 120.200 0.022 0.000 2.480 246 E HA 0.026 4.376 4.350 -0.000 0.000 0.258 246 E C 0.363 176.976 176.600 0.021 0.000 0.984 246 E CA 0.123 56.534 56.400 0.018 0.000 0.930 246 E CB 1.088 30.802 29.700 0.023 0.000 0.936 246 E HN 0.693 nan 8.360 nan 0.000 0.466 247 A N 4.986 127.814 122.820 0.013 0.000 1.854 247 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 247 A C 1.491 179.082 177.584 0.011 0.000 1.192 247 A CA 1.612 53.657 52.037 0.013 0.000 0.611 247 A CB -0.532 18.473 19.000 0.007 0.000 0.832 247 A HN 0.745 nan 8.150 nan 0.000 0.442 248 D N -0.030 120.372 120.400 0.003 0.000 2.265 248 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 248 D C 1.271 177.559 176.300 -0.020 0.000 0.977 248 D CA 1.090 55.086 54.000 -0.007 0.000 0.871 248 D CB -0.183 40.613 40.800 -0.008 0.000 0.925 248 D HN 0.476 nan 8.370 nan 0.000 0.485 249 G N -1.488 107.306 108.800 -0.009 0.000 3.019 249 G HA2 0.313 4.272 3.960 -0.000 0.000 0.152 249 G HA3 0.313 4.272 3.960 -0.000 0.000 0.152 249 G C -0.877 174.032 174.900 0.015 0.000 1.320 249 G CA -0.665 44.416 45.100 -0.031 0.000 1.013 249 G HN 0.178 nan 8.290 nan 0.000 0.593 250 H N -0.214 118.864 119.070 0.014 0.000 2.505 250 H HA 0.276 4.832 4.556 -0.000 0.000 0.351 250 H C -0.518 174.819 175.328 0.015 0.000 1.151 250 H CA -0.763 55.294 56.048 0.014 0.000 1.339 250 H CB 1.134 30.906 29.762 0.017 0.000 1.483 250 H HN 0.221 nan 8.280 nan 0.000 0.558 251 D N 0.754 121.252 120.400 0.162 0.000 2.372 251 D HA 0.274 4.914 4.640 -0.000 0.000 0.243 251 D C -0.123 176.193 176.300 0.027 0.000 1.121 251 D CA 0.021 54.058 54.000 0.062 0.000 0.898 251 D CB 1.243 42.061 40.800 0.030 0.000 1.202 251 D HN 0.592 nan 8.370 nan 0.000 0.428 252 A N 1.453 124.289 122.820 0.026 0.000 3.158 252 A HA 0.759 5.079 4.320 -0.000 0.000 0.217 252 A C -1.043 176.549 177.584 0.014 0.000 1.469 252 A CA -0.268 51.785 52.037 0.027 0.000 0.885 252 A CB 0.505 19.530 19.000 0.042 0.000 1.662 252 A HN 0.406 nan 8.150 nan 0.000 0.512 253 L N -1.458 119.787 121.223 0.038 0.000 2.434 253 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 253 L C -1.093 175.802 176.870 0.042 0.000 0.983 253 L CA -0.281 54.571 54.840 0.020 0.000 0.820 253 L CB 2.171 44.295 42.059 0.107 0.000 1.361 253 L HN 0.417 nan 8.230 nan 0.000 0.410 254 V N 2.645 122.516 119.914 -0.072 0.000 2.709 254 V HA 0.573 4.693 4.120 -0.000 0.000 0.308 254 V C -0.928 175.075 176.094 -0.153 0.000 1.062 254 V CA -0.585 61.708 62.300 -0.011 0.000 0.901 254 V CB 1.992 33.802 31.823 -0.022 0.000 1.003 254 V HN 0.469 nan 8.190 nan 0.000 0.425 255 F N 1.997 121.933 119.950 -0.022 0.000 2.575 255 F HA 0.728 5.255 4.527 0.000 0.000 0.330 255 F C 0.048 175.814 175.800 -0.057 0.000 1.056 255 F CA -0.561 57.422 58.000 -0.029 0.000 0.964 255 F CB 1.894 40.895 39.000 0.000 0.000 1.258 255 F HN 0.354 nan 8.300 nan 0.000 0.484 256 C N 1.850 121.203 119.300 0.088 0.000 2.522 256 C HA 0.345 4.805 4.460 -0.000 0.000 0.344 256 C C -0.865 174.055 174.990 -0.116 0.000 1.104 256 C CA -1.280 57.697 59.018 -0.069 0.000 1.317 256 C CB 0.277 27.901 27.740 -0.194 0.000 1.896 256 C HN 0.939 nan 8.230 nan 0.000 0.443 257 D N 1.794 122.136 120.400 -0.097 0.000 2.983 257 D HA -0.154 4.486 4.640 -0.000 0.000 0.225 257 D C 1.316 177.624 176.300 0.013 0.000 1.174 257 D CA 2.581 56.538 54.000 -0.071 0.000 0.831 257 D CB -1.290 39.408 40.800 -0.170 0.000 1.104 257 D HN 1.475 nan 8.370 nan 0.000 0.421 258 G N -1.000 107.853 108.800 0.089 0.000 2.347 258 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.247 258 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.247 258 G C 0.829 175.879 174.900 0.250 0.000 1.037 258 G CA 0.849 46.013 45.100 0.107 0.000 0.622 258 G HN 0.639 nan 8.290 nan 0.000 0.521 259 R N 0.320 120.916 120.500 0.160 0.000 2.900 259 R HA 0.506 4.846 4.340 -0.000 0.000 0.198 259 R C 1.086 177.456 176.300 0.116 0.000 1.053 259 R CA 0.020 56.204 56.100 0.140 0.000 1.132 259 R CB -0.419 29.893 30.300 0.019 0.000 1.041 259 R HN 0.361 nan 8.270 nan 0.000 0.499 260 R N 1.462 121.955 120.500 -0.012 0.000 3.211 260 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 260 R C 0.119 176.299 176.300 -0.200 0.000 0.915 260 R CA 1.018 57.061 56.100 -0.094 0.000 0.621 260 R CB -1.609 28.614 30.300 -0.127 0.000 1.008 260 R HN 0.694 nan 8.270 nan 0.000 0.471 261 E N 1.369 121.357 120.200 -0.354 0.000 2.436 261 E HA 0.109 4.459 4.350 -0.000 0.000 0.262 261 E C -0.019 176.322 176.600 -0.431 0.000 1.063 261 E CA 0.421 56.343 56.400 -0.796 0.000 0.944 261 E CB 0.536 29.518 29.700 -1.197 0.000 0.950 261 E HN 0.266 nan 8.360 nan 0.000 0.444 262 M N 3.289 122.646 119.600 -0.405 0.000 2.550 262 M HA 0.368 4.848 4.480 -0.000 0.000 0.292 262 M C -0.875 175.315 176.300 -0.182 0.000 1.221 262 M CA -1.130 54.040 55.300 -0.217 0.000 0.873 262 M CB 1.835 34.353 32.600 -0.138 0.000 1.727 262 M HN 0.428 nan 8.290 nan 0.000 0.459 263 L N 3.234 124.389 121.223 -0.113 0.000 2.307 263 L HA 0.550 4.890 4.340 -0.000 0.000 0.282 263 L C -1.421 175.422 176.870 -0.046 0.000 1.051 263 L CA -0.554 54.240 54.840 -0.076 0.000 0.804 263 L CB 1.229 43.254 42.059 -0.058 0.000 1.197 263 L HN 0.637 nan 8.230 nan 0.000 0.431 264 I N 6.587 127.139 120.570 -0.029 0.000 2.354 264 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 264 I C -2.128 173.991 176.117 0.002 0.000 1.007 264 I CA -2.943 58.350 61.300 -0.011 0.000 1.167 264 I CB 1.043 39.041 38.000 -0.002 0.000 1.320 264 I HN 0.317 nan 8.210 nan 0.000 0.458 265 P HA 0.060 nan 4.420 nan 0.000 0.267 265 P C -0.075 177.238 177.300 0.021 0.000 1.200 265 P CA -0.104 63.003 63.100 0.012 0.000 0.772 265 P CB 0.603 32.308 31.700 0.008 0.000 0.855 266 A N 2.902 125.741 122.820 0.032 0.000 2.531 266 A HA 0.409 4.729 4.320 -0.000 0.000 0.236 266 A C 1.603 179.200 177.584 0.022 0.000 1.062 266 A CA 0.839 52.897 52.037 0.036 0.000 0.760 266 A CB -1.320 17.708 19.000 0.046 0.000 0.995 266 A HN 0.873 nan 8.150 nan 0.000 0.501 267 G N 1.393 110.204 108.800 0.019 0.000 2.225 267 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 267 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 267 G C 0.780 175.685 174.900 0.008 0.000 0.988 267 G CA 0.567 45.673 45.100 0.011 0.000 0.625 267 G HN 1.241 nan 8.290 nan 0.000 0.527 268 S N -0.309 115.397 115.700 0.010 0.000 2.687 268 S HA 0.402 4.872 4.470 -0.000 0.000 0.248 268 S C 0.676 175.279 174.600 0.004 0.000 1.390 268 S CA 0.808 59.012 58.200 0.007 0.000 0.963 268 S CB 0.725 63.928 63.200 0.007 0.000 0.957 268 S HN 0.872 nan 8.310 nan 0.000 0.584 269 R N 0.361 120.864 120.500 0.004 0.000 2.502 269 R HA 0.419 4.759 4.340 -0.000 0.000 0.298 269 R C -1.323 174.979 176.300 0.004 0.000 1.018 269 R CA -0.447 55.654 56.100 0.002 0.000 0.899 269 R CB 0.455 30.756 30.300 0.001 0.000 1.181 269 R HN 0.557 nan 8.270 nan 0.000 0.444 270 L N 3.103 124.328 121.223 0.005 0.000 2.395 270 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 270 L C -0.431 176.444 176.870 0.009 0.000 1.133 270 L CA 0.130 54.975 54.840 0.008 0.000 0.812 270 L CB 1.436 43.501 42.059 0.009 0.000 1.125 270 L HN 0.834 nan 8.230 nan 0.000 0.452 271 E N 2.549 122.756 120.200 0.013 0.000 2.378 271 E HA 0.358 4.708 4.350 -0.000 0.000 0.282 271 E C -1.892 174.721 176.600 0.023 0.000 0.910 271 E CA -0.433 55.976 56.400 0.015 0.000 0.816 271 E CB 1.815 31.523 29.700 0.014 0.000 1.359 271 E HN 0.292 nan 8.360 nan 0.000 0.397 272 V N 3.109 123.038 119.914 0.024 0.000 2.667 272 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 272 V C 0.090 176.203 176.094 0.033 0.000 1.048 272 V CA -0.157 62.163 62.300 0.033 0.000 0.928 272 V CB 1.891 33.733 31.823 0.033 0.000 1.004 272 V HN 0.880 nan 8.190 nan 0.000 0.444 273 T N 0.728 115.307 114.554 0.040 0.000 2.762 273 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 273 T C -0.567 174.160 174.700 0.044 0.000 1.299 273 T CA -0.940 61.182 62.100 0.037 0.000 1.005 273 T CB 1.593 70.480 68.868 0.032 0.000 1.377 273 T HN 0.555 nan 8.240 nan 0.000 0.504 274 R N 0.488 121.011 120.500 0.038 0.000 2.484 274 R HA 0.207 4.547 4.340 -0.000 0.000 0.293 274 R C 0.010 176.337 176.300 0.046 0.000 1.023 274 R CA -0.259 55.867 56.100 0.042 0.000 1.037 274 R CB -0.247 30.072 30.300 0.032 0.000 0.951 274 R HN 0.847 nan 8.270 nan 0.000 0.418 275 C N 4.871 124.207 119.300 0.060 0.000 2.585 275 C HA 0.100 4.560 4.460 -0.000 0.000 0.406 275 C C 2.116 177.126 174.990 0.034 0.000 1.312 275 C CA -0.715 58.337 59.018 0.057 0.000 1.924 275 C CB 0.229 28.019 27.740 0.085 0.000 2.578 275 C HN 0.807 nan 8.230 nan 0.000 0.580 276 V N 4.654 124.581 119.914 0.021 0.000 2.490 276 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 276 V C 1.541 177.633 176.094 -0.003 0.000 1.061 276 V CA 2.062 64.367 62.300 0.009 0.000 1.064 276 V CB -0.307 31.518 31.823 0.004 0.000 0.670 276 V HN 1.007 nan 8.190 nan 0.000 0.461 277 T N 0.451 114.994 114.554 -0.018 0.000 3.042 277 T HA 0.331 4.681 4.350 -0.000 0.000 0.356 277 T C 0.228 174.904 174.700 -0.041 0.000 1.233 277 T CA -0.130 61.944 62.100 -0.043 0.000 1.038 277 T CB 0.927 69.742 68.868 -0.088 0.000 1.089 277 T HN 0.225 nan 8.240 nan 0.000 0.531 278 S N 1.772 117.472 115.700 -0.001 0.000 2.572 278 S HA 0.189 4.659 4.470 -0.000 0.000 0.262 278 S C 0.982 175.595 174.600 0.021 0.000 1.375 278 S CA -0.556 57.664 58.200 0.033 0.000 0.996 278 S CB 0.609 63.840 63.200 0.052 0.000 0.892 278 S HN 0.547 nan 8.310 nan 0.000 0.562 279 V N 1.258 121.227 119.914 0.092 0.000 3.336 279 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 279 V C -0.755 175.435 176.094 0.160 0.000 1.073 279 V CA -0.268 62.099 62.300 0.112 0.000 1.074 279 V CB 1.293 33.266 31.823 0.250 0.000 1.161 279 V HN 0.880 nan 8.190 nan 0.000 0.460 280 K N 2.473 122.944 120.400 0.119 0.000 2.323 280 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 280 K C -1.649 175.019 176.600 0.114 0.000 0.947 280 K CA -0.200 56.154 56.287 0.112 0.000 0.819 280 K CB 1.037 33.549 32.500 0.020 0.000 1.109 280 K HN 0.539 nan 8.250 nan 0.000 0.429 281 W N 1.943 123.257 121.300 0.023 0.000 2.532 281 W HA 0.531 5.190 4.660 -0.001 0.000 0.321 281 W C -0.520 175.977 176.519 -0.037 0.000 1.037 281 W CA -0.730 56.628 57.345 0.022 0.000 1.220 281 W CB 1.990 31.478 29.460 0.047 0.000 1.361 281 W HN 0.772 nan 8.180 nan 0.000 0.468 282 A N 5.374 128.119 122.820 -0.126 0.000 2.650 282 A HA 0.463 4.783 4.320 -0.000 0.000 0.320 282 A C -0.023 177.518 177.584 -0.072 0.000 1.466 282 A CA -0.519 51.292 52.037 -0.377 0.000 1.099 282 A CB -0.096 18.285 19.000 -1.032 0.000 1.136 282 A HN 0.654 nan 8.150 nan 0.000 0.532 283 R N 2.798 123.398 120.500 0.168 0.000 2.196 283 R HA 0.360 4.700 4.340 -0.000 0.000 0.340 283 R C 0.478 176.831 176.300 0.089 0.000 1.043 283 R CA -0.337 55.874 56.100 0.186 0.000 0.883 283 R CB 0.694 31.108 30.300 0.189 0.000 1.078 283 R HN 0.776 nan 8.270 nan 0.000 0.462 284 L N 0.926 122.134 121.223 -0.025 0.000 2.013 284 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 284 L C 0.429 177.170 176.870 -0.216 0.000 1.081 284 L CA 0.880 55.540 54.840 -0.300 0.000 0.751 284 L CB -0.169 41.706 42.059 -0.307 0.000 0.901 284 L HN 0.479 nan 8.230 nan 0.000 0.440 285 D N 0.393 120.755 120.400 -0.063 0.000 2.359 285 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 285 D C -0.452 175.860 176.300 0.020 0.000 1.118 285 D CA 0.099 54.102 54.000 0.006 0.000 0.844 285 D CB 1.142 41.962 40.800 0.034 0.000 1.059 285 D HN -0.113 nan 8.370 nan 0.000 0.493 286 S N 2.159 117.875 115.700 0.027 0.000 4.087 286 S HA 0.479 4.949 4.470 -0.000 0.000 0.213 286 S C 0.246 174.866 174.600 0.034 0.000 1.415 286 S CA -0.612 57.609 58.200 0.034 0.000 0.893 286 S CB 0.040 63.263 63.200 0.038 0.000 1.529 286 S HN 0.513 nan 8.310 nan 0.000 0.457 287 A N 3.670 126.507 122.820 0.028 0.000 2.247 287 A HA 0.876 5.196 4.320 -0.000 0.000 0.313 287 A C -2.265 175.341 177.584 0.037 0.000 1.109 287 A CA -1.561 50.491 52.037 0.024 0.000 0.890 287 A CB -0.029 18.974 19.000 0.005 0.000 1.239 287 A HN 0.448 nan 8.150 nan 0.000 0.506 288 P HA 0.273 nan 4.420 nan 0.000 0.284 288 P C 0.163 177.504 177.300 0.069 0.000 1.258 288 P CA -0.449 62.708 63.100 0.093 0.000 0.824 288 P CB 0.722 32.486 31.700 0.107 0.000 1.038 289 F N 2.268 122.186 119.950 -0.053 0.000 2.250 289 F HA -0.179 4.348 4.527 0.001 0.000 0.301 289 F C 1.756 177.401 175.800 -0.258 0.000 1.077 289 F CA 1.970 59.813 58.000 -0.261 0.000 1.348 289 F CB -1.009 37.659 39.000 -0.553 0.000 1.040 289 F HN 0.225 nan 8.300 nan 0.000 0.509 290 T N -0.349 114.104 114.554 -0.169 0.000 2.897 290 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 290 T C 1.327 175.866 174.700 -0.270 0.000 1.084 290 T CA 1.583 63.560 62.100 -0.204 0.000 1.123 290 T CB -0.372 68.558 68.868 0.103 0.000 0.865 290 T HN 0.268 nan 8.240 nan 0.000 0.496 291 D N 0.516 120.777 120.400 -0.230 0.000 2.137 291 D HA 0.068 4.708 4.640 -0.000 0.000 0.202 291 D C 2.360 178.469 176.300 -0.318 0.000 0.970 291 D CA 0.599 54.477 54.000 -0.204 0.000 0.837 291 D CB -0.057 40.672 40.800 -0.119 0.000 0.981 291 D HN 0.201 nan 8.370 nan 0.000 0.475 292 R N -0.014 120.210 120.500 -0.461 0.000 2.075 292 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 292 R C 2.279 178.099 176.300 -0.801 0.000 1.140 292 R CA 0.905 56.632 56.100 -0.622 0.000 0.928 292 R CB -0.692 29.200 30.300 -0.680 0.000 0.834 292 R HN 0.161 nan 8.270 nan 0.000 0.429 293 L N 0.891 121.463 121.223 -1.085 0.000 2.064 293 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 293 L C 2.175 178.820 176.870 -0.374 0.000 1.077 293 L CA 1.873 56.199 54.840 -0.857 0.000 0.766 293 L CB -0.719 40.684 42.059 -1.094 0.000 0.890 293 L HN 0.127 nan 8.230 nan 0.000 0.435 294 V N -0.046 119.691 119.914 -0.296 0.000 2.270 294 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 294 V C 2.896 178.945 176.094 -0.076 0.000 1.043 294 V CA 2.169 64.401 62.300 -0.113 0.000 1.014 294 V CB -0.399 31.368 31.823 -0.094 0.000 0.645 294 V HN 0.815 nan 8.190 nan 0.000 0.447 295 R N 0.492 120.908 120.500 -0.140 0.000 2.057 295 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 295 R C 2.221 178.481 176.300 -0.066 0.000 1.136 295 R CA 1.872 57.915 56.100 -0.095 0.000 0.952 295 R CB -0.790 29.440 30.300 -0.117 0.000 0.848 295 R HN 0.413 nan 8.270 nan 0.000 0.430 296 K N -0.211 120.094 120.400 -0.157 0.000 2.057 296 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 296 K C 1.886 178.608 176.600 0.203 0.000 1.049 296 K CA 1.151 57.401 56.287 -0.061 0.000 0.931 296 K CB -0.310 32.008 32.500 -0.302 0.000 0.714 296 K HN 0.212 nan 8.250 nan 0.000 0.440 297 F N 1.115 121.066 119.950 0.002 0.000 2.569 297 F HA 0.110 4.636 4.527 -0.001 0.000 0.295 297 F C 0.399 176.178 175.800 -0.036 0.000 1.115 297 F CA 0.040 58.026 58.000 -0.023 0.000 1.450 297 F CB -0.125 38.840 39.000 -0.059 0.000 1.107 297 F HN 0.021 nan 8.300 nan 0.000 0.563 298 R N 0.849 121.434 120.500 0.142 0.000 3.209 298 R HA -0.193 4.147 4.340 -0.000 0.000 0.252 298 R C -0.529 175.804 176.300 0.054 0.000 0.958 298 R CA 0.091 56.228 56.100 0.062 0.000 0.651 298 R CB -2.498 27.826 30.300 0.040 0.000 1.142 298 R HN 0.224 nan 8.270 nan 0.000 0.441 299 L N 2.405 123.670 121.223 0.070 0.000 2.477 299 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 299 L C -1.256 175.637 176.870 0.038 0.000 1.157 299 L CA -1.439 53.439 54.840 0.063 0.000 0.889 299 L CB 0.210 42.318 42.059 0.082 0.000 1.158 299 L HN -0.049 nan 8.230 nan 0.000 0.473 300 P HA 0.008 nan 4.420 nan 0.000 0.268 300 P C 0.471 177.788 177.300 0.027 0.000 1.541 300 P CA -0.177 62.936 63.100 0.023 0.000 1.093 300 P CB 0.525 32.235 31.700 0.017 0.000 1.551 301 V N 1.494 121.423 119.914 0.025 0.000 3.415 301 V HA 0.073 4.193 4.120 -0.000 0.000 0.325 301 V C 0.798 176.903 176.094 0.018 0.000 1.313 301 V CA 0.244 62.559 62.300 0.025 0.000 1.228 301 V CB -1.542 30.296 31.823 0.025 0.000 1.131 301 V HN 0.460 nan 8.190 nan 0.000 0.433 302 T N 0.000 114.563 114.554 0.016 0.000 3.816 302 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 302 T CA 0.000 62.107 62.100 0.012 0.000 1.349 302 T CB 0.000 68.874 68.868 0.010 0.000 0.612 302 T HN 0.000 nan 8.240 nan 0.000 0.658