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 1gz0_1_E DATA FIRST_RESID 78 DATA SEQUENCE RQYQENDLPD LIASLDQPFL LILDGVTDPH NLGACLRSAD AAGVHAVIVP DATA SEQUENCE KDRSAQLNAT AKKVACGAAE SVPLIRVTNL ARTXRXLQEE NIWIVGTAGE DATA SEQUENCE ADHTLYQSKX TGRLALVXGA EGEGXRRLTR EHCDELISIP XAGSVSSLNV DATA SEQUENCE SVATGICLFE AVRQRS 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 78 R HA 0.000 nan 4.340 nan 0.000 0.208 78 R C 0.000 176.296 176.300 -0.006 0.000 0.893 78 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 78 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 79 Q N 2.386 122.159 119.800 -0.045 0.000 2.321 79 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 79 Q C -1.490 174.519 176.000 0.015 0.000 1.032 79 Q CA -0.715 55.123 55.803 0.058 0.000 0.784 79 Q CB 1.410 30.174 28.738 0.042 0.000 1.264 79 Q HN 0.442 nan 8.270 nan 0.000 0.448 80 Y N 0.957 121.257 120.300 -0.000 0.000 2.300 80 Y HA 0.329 4.879 4.550 0.000 0.000 0.328 80 Y C 0.364 176.263 175.900 -0.002 0.000 1.270 80 Y CA -0.158 57.942 58.100 -0.000 0.000 1.352 80 Y CB 0.959 39.420 38.460 0.002 0.000 1.286 80 Y HN 0.457 nan 8.280 nan 0.000 0.536 81 Q N 0.004 119.899 119.800 0.159 0.000 2.456 81 Q HA 0.152 4.492 4.340 0.000 0.000 0.284 81 Q C 0.613 176.660 176.000 0.079 0.000 1.061 81 Q CA -0.830 55.025 55.803 0.086 0.000 0.799 81 Q CB 2.395 31.158 28.738 0.041 0.000 1.445 81 Q HN 0.813 nan 8.270 nan 0.000 0.411 82 E N 1.287 121.516 120.200 0.049 0.000 2.197 82 E HA -0.338 4.013 4.350 0.000 0.000 0.205 82 E C 0.778 177.401 176.600 0.038 0.000 1.029 82 E CA 2.131 58.553 56.400 0.037 0.000 0.828 82 E CB 0.143 29.855 29.700 0.019 0.000 0.737 82 E HN 0.516 nan 8.360 nan 0.000 0.464 83 N N 0.454 119.174 118.700 0.034 0.000 2.459 83 N HA -0.102 4.639 4.740 0.000 0.000 0.181 83 N C 0.462 175.993 175.510 0.036 0.000 1.046 83 N CA 0.999 54.065 53.050 0.027 0.000 0.904 83 N CB 0.064 38.560 38.487 0.015 0.000 0.964 83 N HN 0.306 nan 8.380 nan 0.000 0.444 84 D N 0.619 121.055 120.400 0.059 0.000 2.349 84 D HA 0.106 4.746 4.640 0.000 0.000 0.214 84 D C 1.878 178.258 176.300 0.134 0.000 1.063 84 D CA -0.193 53.855 54.000 0.079 0.000 0.847 84 D CB 0.468 41.306 40.800 0.063 0.000 0.933 84 D HN 0.195 nan 8.370 nan 0.000 0.513 85 L N 1.051 122.335 121.223 0.101 0.000 2.012 85 L HA -0.125 4.215 4.340 0.000 0.000 0.210 85 L C -0.521 176.389 176.870 0.067 0.000 1.073 85 L CA 1.769 56.658 54.840 0.083 0.000 0.748 85 L CB -1.064 41.024 42.059 0.049 0.000 0.891 85 L HN -0.006 nan 8.230 nan 0.000 0.431 86 P HA -0.150 nan 4.420 nan 0.000 0.216 86 P C 0.861 178.186 177.300 0.041 0.000 1.150 86 P CA 1.335 64.459 63.100 0.040 0.000 0.837 86 P CB 0.001 31.720 31.700 0.031 0.000 0.786 87 D N -0.929 119.502 120.400 0.052 0.000 2.123 87 D HA -0.107 4.533 4.640 0.000 0.000 0.200 87 D C 1.940 178.279 176.300 0.064 0.000 0.976 87 D CA 0.816 54.846 54.000 0.049 0.000 0.831 87 D CB -0.762 40.065 40.800 0.044 0.000 0.974 87 D HN 0.030 nan 8.370 nan 0.000 0.469 88 L N 1.385 122.672 121.223 0.107 0.000 1.971 88 L HA -0.202 4.138 4.340 0.000 0.000 0.215 88 L C 2.273 179.159 176.870 0.026 0.000 1.072 88 L CA 1.579 56.484 54.840 0.109 0.000 0.758 88 L CB -0.626 41.501 42.059 0.113 0.000 0.889 88 L HN -0.013 nan 8.230 nan 0.000 0.433 89 I N -0.340 120.244 120.570 0.022 0.000 2.163 89 I HA -0.306 3.865 4.170 0.000 0.000 0.243 89 I C 2.439 178.553 176.117 -0.004 0.000 1.085 89 I CA 1.348 62.651 61.300 0.005 0.000 1.347 89 I CB -0.719 37.295 38.000 0.024 0.000 1.044 89 I HN 0.394 nan 8.210 nan 0.000 0.408 90 A N 0.187 123.012 122.820 0.009 0.000 2.216 90 A HA -0.118 4.202 4.320 0.000 0.000 0.214 90 A C 2.097 179.679 177.584 -0.004 0.000 1.160 90 A CA 1.529 53.570 52.037 0.006 0.000 0.725 90 A CB -0.555 18.453 19.000 0.013 0.000 0.784 90 A HN 0.530 nan 8.150 nan 0.000 0.472 91 S N -1.471 114.222 115.700 -0.011 0.000 2.575 91 S HA 0.518 4.988 4.470 0.000 0.000 0.237 91 S C -0.209 174.356 174.600 -0.058 0.000 0.975 91 S CA -0.410 57.779 58.200 -0.019 0.000 0.960 91 S CB -0.248 62.953 63.200 0.003 0.000 0.822 91 S HN 0.048 nan 8.310 nan 0.000 0.472 92 L N 2.505 123.678 121.223 -0.084 0.000 2.381 92 L HA 0.522 4.862 4.340 0.000 0.000 0.268 92 L C 0.564 177.385 176.870 -0.082 0.000 0.997 92 L CA -0.424 54.325 54.840 -0.151 0.000 0.818 92 L CB 1.967 43.849 42.059 -0.295 0.000 1.310 92 L HN 0.174 nan 8.230 nan 0.000 0.416 93 D N 0.554 120.916 120.400 -0.064 0.000 2.149 93 D HA -0.066 4.574 4.640 0.000 0.000 0.206 93 D C 0.568 176.868 176.300 0.000 0.000 0.967 93 D CA 0.737 54.724 54.000 -0.021 0.000 0.848 93 D CB 0.192 40.986 40.800 -0.009 0.000 0.998 93 D HN 0.328 nan 8.370 nan 0.000 0.474 94 Q N 0.615 120.428 119.800 0.022 0.000 2.788 94 Q HA 0.383 4.723 4.340 0.000 0.000 0.261 94 Q C -2.685 173.428 176.000 0.189 0.000 1.029 94 Q CA -2.238 53.610 55.803 0.075 0.000 0.848 94 Q CB 1.812 30.588 28.738 0.063 0.000 1.185 94 Q HN -0.009 nan 8.270 nan 0.000 0.482 95 P HA -0.035 nan 4.420 nan 0.000 0.262 95 P C -1.214 176.351 177.300 0.441 0.000 1.182 95 P CA 0.205 63.469 63.100 0.274 0.000 0.761 95 P CB 0.298 32.084 31.700 0.142 0.000 0.795 96 F N 5.726 125.899 119.950 0.372 0.000 2.552 96 F HA 0.430 4.957 4.527 0.000 0.000 0.369 96 F C -1.472 174.318 175.800 -0.016 0.000 1.112 96 F CA -1.445 56.572 58.000 0.027 0.000 1.129 96 F CB 0.000 38.879 39.000 -0.202 0.000 1.360 96 F HN 0.047 nan 8.300 nan 0.000 0.473 97 L N 5.339 126.675 121.223 0.189 0.000 2.330 97 L HA 0.628 4.968 4.340 0.000 0.000 0.271 97 L C -1.109 175.725 176.870 -0.060 0.000 1.013 97 L CA -1.352 53.486 54.840 -0.003 0.000 0.816 97 L CB 2.055 44.143 42.059 0.047 0.000 1.287 97 L HN 0.454 nan 8.230 nan 0.000 0.435 98 L N 2.942 124.089 121.223 -0.127 0.000 2.325 98 L HA 0.618 4.958 4.340 0.000 0.000 0.281 98 L C -0.918 175.914 176.870 -0.064 0.000 1.004 98 L CA 0.004 54.782 54.840 -0.104 0.000 0.823 98 L CB 1.325 43.288 42.059 -0.162 0.000 1.236 98 L HN 0.409 nan 8.230 nan 0.000 0.415 99 I N 6.006 126.553 120.570 -0.038 0.000 2.378 99 I HA 0.368 4.538 4.170 0.000 0.000 0.291 99 I C -0.774 175.324 176.117 -0.031 0.000 0.992 99 I CA -0.552 60.728 61.300 -0.033 0.000 1.154 99 I CB 1.583 39.567 38.000 -0.026 0.000 1.315 99 I HN 0.466 nan 8.210 nan 0.000 0.448 100 L N 5.546 126.751 121.223 -0.030 0.000 2.294 100 L HA 0.378 4.718 4.340 0.000 0.000 0.283 100 L C -0.567 176.290 176.870 -0.023 0.000 1.015 100 L CA -0.498 54.327 54.840 -0.025 0.000 0.831 100 L CB 1.216 43.261 42.059 -0.023 0.000 1.217 100 L HN 0.512 nan 8.230 nan 0.000 0.420 101 D N 3.336 123.723 120.400 -0.021 0.000 2.428 101 D HA 0.341 4.981 4.640 0.000 0.000 0.221 101 D C 1.001 177.291 176.300 -0.018 0.000 1.123 101 D CA 0.325 54.312 54.000 -0.022 0.000 0.869 101 D CB 1.284 42.069 40.800 -0.024 0.000 1.032 101 D HN 0.772 nan 8.370 nan 0.000 0.506 102 G N 3.070 111.860 108.800 -0.016 0.000 2.160 102 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 102 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 102 G C 0.349 175.244 174.900 -0.009 0.000 1.022 102 G CA 0.101 45.194 45.100 -0.012 0.000 0.741 102 G HN 0.516 nan 8.290 nan 0.000 0.508 103 V N 2.034 121.943 119.914 -0.008 0.000 2.390 103 V HA 0.248 4.368 4.120 0.000 0.000 0.260 103 V C 2.024 178.119 176.094 0.001 0.000 1.043 103 V CA 1.163 63.462 62.300 -0.002 0.000 1.047 103 V CB 0.200 32.022 31.823 -0.002 0.000 1.066 103 V HN 0.737 nan 8.190 nan 0.000 0.481 104 T N 0.372 114.927 114.554 0.002 0.000 2.985 104 T HA -0.055 4.295 4.350 0.000 0.000 0.266 104 T C 0.709 175.416 174.700 0.011 0.000 1.076 104 T CA 0.324 62.426 62.100 0.004 0.000 1.135 104 T CB 0.018 68.887 68.868 0.002 0.000 0.890 104 T HN 0.532 nan 8.240 nan 0.000 0.480 105 D N 2.490 122.901 120.400 0.018 0.000 2.295 105 D HA 0.287 4.927 4.640 0.000 0.000 0.248 105 D C -1.835 174.493 176.300 0.046 0.000 1.154 105 D CA -2.706 51.314 54.000 0.033 0.000 0.857 105 D CB 1.811 42.634 40.800 0.038 0.000 1.117 105 D HN -0.028 nan 8.370 nan 0.000 0.468 106 P HA -0.164 nan 4.420 nan 0.000 0.218 106 P C 1.214 178.539 177.300 0.042 0.000 1.148 106 P CA 0.920 64.039 63.100 0.032 0.000 0.822 106 P CB 0.096 31.811 31.700 0.025 0.000 0.784 107 H N -0.194 118.872 119.070 -0.006 0.000 2.321 107 H HA -0.064 4.492 4.556 0.000 0.000 0.300 107 H C 1.589 176.913 175.328 -0.007 0.000 1.087 107 H CA 1.500 57.544 56.048 -0.006 0.000 1.319 107 H CB -0.418 29.341 29.762 -0.005 0.000 1.379 107 H HN 0.019 nan 8.280 nan 0.000 0.501 108 N N 0.874 119.687 118.700 0.188 0.000 2.244 108 N HA -0.124 4.616 4.740 0.000 0.000 0.183 108 N C 2.231 177.766 175.510 0.042 0.000 1.016 108 N CA 0.597 53.717 53.050 0.116 0.000 0.866 108 N CB -0.366 38.164 38.487 0.072 0.000 0.980 108 N HN 0.287 nan 8.380 nan 0.000 0.430 109 L N 1.046 122.282 121.223 0.021 0.000 2.046 109 L HA -0.011 4.329 4.340 0.000 0.000 0.208 109 L C 2.034 178.889 176.870 -0.025 0.000 1.077 109 L CA 1.746 56.583 54.840 -0.005 0.000 0.747 109 L CB -0.953 41.102 42.059 -0.007 0.000 0.896 109 L HN 0.109 nan 8.230 nan 0.000 0.432 110 G N -1.529 107.242 108.800 -0.049 0.000 2.430 110 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 110 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 110 G C 1.569 176.427 174.900 -0.070 0.000 1.146 110 G CA 0.562 45.615 45.100 -0.078 0.000 0.793 110 G HN 0.602 nan 8.290 nan 0.000 0.537 111 A N -0.000 122.786 122.820 -0.057 0.000 1.930 111 A HA -0.026 4.294 4.320 0.000 0.000 0.217 111 A C 2.517 180.100 177.584 -0.003 0.000 1.175 111 A CA 1.648 53.674 52.037 -0.018 0.000 0.627 111 A CB -0.903 18.124 19.000 0.044 0.000 0.815 111 A HN 0.392 nan 8.150 nan 0.000 0.443 112 C N -0.956 118.343 119.300 -0.002 0.000 2.440 112 C HA 0.014 4.474 4.460 0.000 0.000 0.278 112 C C 2.607 177.583 174.990 -0.023 0.000 1.295 112 C CA 0.842 59.856 59.018 -0.006 0.000 1.738 112 C CB -1.423 26.312 27.740 -0.010 0.000 1.987 112 C HN 0.633 nan 8.230 nan 0.000 0.492 113 L N 0.302 121.505 121.223 -0.033 0.000 2.046 113 L HA -0.162 4.178 4.340 0.000 0.000 0.208 113 L C 2.880 179.729 176.870 -0.035 0.000 1.077 113 L CA 1.428 56.241 54.840 -0.045 0.000 0.747 113 L CB -0.609 41.424 42.059 -0.044 0.000 0.896 113 L HN 0.361 nan 8.230 nan 0.000 0.432 114 R N -0.338 120.149 120.500 -0.023 0.000 2.080 114 R HA -0.189 4.151 4.340 0.000 0.000 0.236 114 R C 2.398 178.709 176.300 0.019 0.000 1.137 114 R CA 2.153 58.248 56.100 -0.008 0.000 0.943 114 R CB -0.183 30.110 30.300 -0.011 0.000 0.846 114 R HN 0.221 nan 8.270 nan 0.000 0.431 115 S N 0.344 116.066 115.700 0.036 0.000 2.382 115 S HA -0.123 4.347 4.470 0.000 0.000 0.228 115 S C 1.973 176.620 174.600 0.079 0.000 1.027 115 S CA 1.021 59.286 58.200 0.108 0.000 0.991 115 S CB -0.244 63.029 63.200 0.120 0.000 0.823 115 S HN 0.573 nan 8.310 nan 0.000 0.469 116 A N 2.144 124.951 122.820 -0.022 0.000 1.892 116 A HA -0.256 4.064 4.320 0.000 0.000 0.218 116 A C 2.003 179.505 177.584 -0.137 0.000 1.188 116 A CA 2.002 53.959 52.037 -0.133 0.000 0.631 116 A CB -0.935 17.976 19.000 -0.150 0.000 0.822 116 A HN 0.572 nan 8.150 nan 0.000 0.447 117 D N 0.024 120.383 120.400 -0.068 0.000 2.092 117 D HA -0.145 4.495 4.640 0.000 0.000 0.193 117 D C 2.162 178.458 176.300 -0.006 0.000 0.994 117 D CA 1.764 55.735 54.000 -0.048 0.000 0.828 117 D CB -0.254 40.534 40.800 -0.020 0.000 0.963 117 D HN 0.325 nan 8.370 nan 0.000 0.450 118 A N 0.963 123.823 122.820 0.067 0.000 1.948 118 A HA -0.110 4.211 4.320 0.000 0.000 0.220 118 A C 2.379 180.061 177.584 0.163 0.000 1.177 118 A CA 2.621 54.761 52.037 0.173 0.000 0.636 118 A CB -0.775 18.399 19.000 0.289 0.000 0.815 118 A HN 0.400 nan 8.150 nan 0.000 0.449 119 A N -2.164 120.655 122.820 -0.002 0.000 2.119 119 A HA 0.397 4.717 4.320 0.000 0.000 0.216 119 A C 1.812 179.322 177.584 -0.123 0.000 1.152 119 A CA 1.333 53.196 52.037 -0.291 0.000 0.708 119 A CB -0.767 17.984 19.000 -0.415 0.000 0.805 119 A HN 2.020 nan 8.150 nan 0.000 0.460 120 G N -1.187 107.532 108.800 -0.134 0.000 2.164 120 G HA2 -0.128 3.833 3.960 0.000 0.000 0.212 120 G HA3 -0.128 3.833 3.960 0.000 0.000 0.212 120 G C 0.000 174.712 174.900 -0.314 0.000 1.031 120 G CA -0.031 45.000 45.100 -0.115 0.000 0.730 120 G HN 0.701 nan 8.290 nan 0.000 0.501 121 V N 0.344 119.948 119.914 -0.515 0.000 2.572 121 V HA 0.240 4.360 4.120 0.000 0.000 0.291 121 V C 1.745 177.571 176.094 -0.448 0.000 1.039 121 V CA 0.608 62.475 62.300 -0.721 0.000 1.055 121 V CB 0.852 32.267 31.823 -0.679 0.000 0.969 121 V HN 0.546 nan 8.190 nan 0.000 0.482 122 H N 2.802 121.785 119.070 -0.145 0.000 2.428 122 H HA 0.432 4.988 4.556 0.000 0.000 0.296 122 H C 0.686 175.916 175.328 -0.164 0.000 1.062 122 H CA 0.841 56.826 56.048 -0.105 0.000 1.350 122 H CB 0.313 30.048 29.762 -0.045 0.000 1.403 122 H HN 0.742 nan 8.280 nan 0.000 0.533 123 A N 0.097 122.867 122.820 -0.084 0.000 2.605 123 A HA 0.495 4.815 4.320 0.000 0.000 0.294 123 A C -1.644 175.865 177.584 -0.126 0.000 1.062 123 A CA -0.660 51.300 52.037 -0.127 0.000 0.682 123 A CB 1.212 20.134 19.000 -0.131 0.000 1.278 123 A HN -0.022 nan 8.150 nan 0.000 0.410 124 V N 2.748 122.593 119.914 -0.115 0.000 2.334 124 V HA 0.378 4.498 4.120 0.000 0.000 0.281 124 V C -0.257 175.797 176.094 -0.066 0.000 1.016 124 V CA -0.112 62.132 62.300 -0.094 0.000 0.832 124 V CB 0.886 32.656 31.823 -0.089 0.000 0.999 124 V HN 0.666 nan 8.190 nan 0.000 0.439 125 I N 5.184 125.723 120.570 -0.053 0.000 2.440 125 I HA 0.577 4.747 4.170 0.000 0.000 0.294 125 I C -0.340 175.757 176.117 -0.032 0.000 0.995 125 I CA -0.469 60.810 61.300 -0.036 0.000 1.306 125 I CB 1.751 39.734 38.000 -0.027 0.000 1.407 125 I HN 0.261 nan 8.210 nan 0.000 0.501 126 V N 6.594 126.493 119.914 -0.025 0.000 3.012 126 V HA 0.423 4.543 4.120 0.000 0.000 0.307 126 V C -2.433 173.648 176.094 -0.020 0.000 1.166 126 V CA -1.466 60.820 62.300 -0.023 0.000 0.974 126 V CB 2.992 34.802 31.823 -0.021 0.000 1.040 126 V HN 0.589 nan 8.190 nan 0.000 0.428 127 P HA 0.322 nan 4.420 nan 0.000 0.284 127 P C -0.035 177.256 177.300 -0.016 0.000 1.253 127 P CA -0.360 62.727 63.100 -0.022 0.000 0.800 127 P CB 1.320 33.003 31.700 -0.027 0.000 0.961 128 K N 0.846 121.238 120.400 -0.013 0.000 2.009 128 K HA -0.072 4.248 4.320 0.000 0.000 0.210 128 K C 0.668 177.262 176.600 -0.009 0.000 1.049 128 K CA 1.120 57.401 56.287 -0.009 0.000 0.929 128 K CB -0.254 32.241 32.500 -0.007 0.000 0.714 128 K HN 0.572 nan 8.250 nan 0.000 0.440 129 D N 0.595 120.989 120.400 -0.011 0.000 2.443 129 D HA -0.005 4.635 4.640 0.000 0.000 0.239 129 D C 0.565 176.858 176.300 -0.010 0.000 1.136 129 D CA 0.479 54.473 54.000 -0.010 0.000 0.879 129 D CB 0.941 41.733 40.800 -0.012 0.000 1.195 129 D HN 0.128 nan 8.370 nan 0.000 0.443 130 R N -0.112 120.383 120.500 -0.008 0.000 4.108 130 R HA -0.207 4.133 4.340 0.000 0.000 0.432 130 R C 0.328 176.624 176.300 -0.006 0.000 0.892 130 R CA 1.104 57.200 56.100 -0.007 0.000 1.711 130 R CB -1.341 28.954 30.300 -0.008 0.000 2.361 130 R HN 0.332 nan 8.270 nan 0.000 0.497 131 S N 0.598 116.294 115.700 -0.007 0.000 2.549 131 S HA 0.384 4.855 4.470 0.000 0.000 0.286 131 S C 0.547 175.145 174.600 -0.004 0.000 1.314 131 S CA 0.043 58.239 58.200 -0.007 0.000 1.062 131 S CB 1.247 64.441 63.200 -0.010 0.000 0.865 131 S HN 0.433 nan 8.310 nan 0.000 0.498 132 A N 3.762 126.582 122.820 -0.002 0.000 2.466 132 A HA 0.208 4.528 4.320 0.000 0.000 0.238 132 A C 0.487 178.071 177.584 -0.001 0.000 1.074 132 A CA -0.139 51.899 52.037 0.002 0.000 0.774 132 A CB 0.158 19.162 19.000 0.007 0.000 1.015 132 A HN 0.710 nan 8.150 nan 0.000 0.498 133 Q N -0.049 119.751 119.800 0.000 0.000 2.221 133 Q HA 0.271 4.611 4.340 0.000 0.000 0.242 133 Q C -0.341 175.657 176.000 -0.003 0.000 0.940 133 Q CA -0.424 55.378 55.803 -0.001 0.000 0.896 133 Q CB 1.577 30.315 28.738 0.000 0.000 1.226 133 Q HN 0.702 nan 8.270 nan 0.000 0.463 134 L N 3.917 125.137 121.223 -0.005 0.000 2.583 134 L HA 0.033 4.373 4.340 0.000 0.000 0.239 134 L C 0.311 177.176 176.870 -0.008 0.000 1.347 134 L CA -0.226 54.608 54.840 -0.009 0.000 1.246 134 L CB -0.561 41.492 42.059 -0.008 0.000 1.496 134 L HN 0.586 nan 8.230 nan 0.000 0.413 135 N N 0.451 119.147 118.700 -0.007 0.000 2.327 135 N HA 0.118 4.858 4.740 0.000 0.000 0.285 135 N C 1.269 176.773 175.510 -0.010 0.000 1.299 135 N CA 0.271 53.317 53.050 -0.006 0.000 0.944 135 N CB 0.169 38.655 38.487 -0.001 0.000 1.067 135 N HN 0.119 nan 8.380 nan 0.000 0.514 136 A N -1.153 121.662 122.820 -0.008 0.000 1.902 136 A HA -0.114 4.206 4.320 0.000 0.000 0.217 136 A C 2.138 179.711 177.584 -0.019 0.000 1.181 136 A CA 2.073 54.103 52.037 -0.010 0.000 0.623 136 A CB -1.682 17.315 19.000 -0.005 0.000 0.818 136 A HN 0.748 nan 8.150 nan 0.000 0.443 137 T N 0.465 115.009 114.554 -0.016 0.000 2.643 137 T HA -0.065 4.285 4.350 0.000 0.000 0.264 137 T C 2.274 176.931 174.700 -0.072 0.000 1.045 137 T CA 1.862 63.945 62.100 -0.029 0.000 1.155 137 T CB -0.619 68.251 68.868 0.002 0.000 0.863 137 T HN 0.615 nan 8.240 nan 0.000 0.420 138 A N 1.738 124.525 122.820 -0.056 0.000 1.917 138 A HA -0.205 4.115 4.320 0.000 0.000 0.219 138 A C 2.255 179.797 177.584 -0.070 0.000 1.182 138 A CA 1.884 53.879 52.037 -0.070 0.000 0.633 138 A CB -0.540 18.437 19.000 -0.038 0.000 0.819 138 A HN 0.486 nan 8.150 nan 0.000 0.448 139 K N -0.686 119.686 120.400 -0.048 0.000 2.097 139 K HA -0.154 4.166 4.320 0.000 0.000 0.206 139 K C 2.220 178.792 176.600 -0.047 0.000 1.049 139 K CA 1.623 57.886 56.287 -0.039 0.000 0.933 139 K CB -0.118 32.368 32.500 -0.024 0.000 0.717 139 K HN 0.552 nan 8.250 nan 0.000 0.442 140 K N 0.893 121.260 120.400 -0.056 0.000 2.062 140 K HA -0.071 4.249 4.320 0.000 0.000 0.205 140 K C 1.865 178.415 176.600 -0.083 0.000 1.051 140 K CA 0.801 57.054 56.287 -0.057 0.000 0.941 140 K CB 0.202 32.674 32.500 -0.047 0.000 0.719 140 K HN -0.109 nan 8.250 nan 0.000 0.440 141 V N 1.388 121.217 119.914 -0.142 0.000 2.515 141 V HA -0.154 3.966 4.120 0.000 0.000 0.250 141 V C 2.199 178.220 176.094 -0.121 0.000 1.058 141 V CA 1.756 63.938 62.300 -0.197 0.000 1.064 141 V CB -0.472 31.094 31.823 -0.429 0.000 0.675 141 V HN 0.447 nan 8.190 nan 0.000 0.461 142 A N -1.855 120.909 122.820 -0.092 0.000 2.239 142 A HA -0.134 4.186 4.320 0.000 0.000 0.209 142 A C 1.582 179.141 177.584 -0.041 0.000 1.171 142 A CA 0.734 52.736 52.037 -0.059 0.000 0.768 142 A CB -1.109 17.862 19.000 -0.049 0.000 0.790 142 A HN 0.602 nan 8.150 nan 0.000 0.478 143 C N -1.655 117.619 119.300 -0.042 0.000 3.603 143 C HA -0.149 4.311 4.460 0.000 0.000 0.279 143 C C 1.897 176.877 174.990 -0.017 0.000 1.436 143 C CA 0.851 59.853 59.018 -0.027 0.000 2.054 143 C CB -2.332 25.395 27.740 -0.022 0.000 1.341 143 C HN 1.863 nan 8.230 nan 0.000 0.608 144 G N -1.209 107.580 108.800 -0.018 0.000 2.376 144 G HA2 -0.018 3.942 3.960 0.000 0.000 0.208 144 G HA3 -0.018 3.942 3.960 0.000 0.000 0.208 144 G C 1.107 176.000 174.900 -0.011 0.000 1.032 144 G CA 0.888 45.981 45.100 -0.010 0.000 0.641 144 G HN 1.802 nan 8.290 nan 0.000 0.503 145 A N 1.064 123.875 122.820 -0.015 0.000 2.084 145 A HA 0.308 4.628 4.320 0.000 0.000 0.221 145 A C 2.741 180.312 177.584 -0.021 0.000 1.161 145 A CA 2.822 54.847 52.037 -0.019 0.000 0.653 145 A CB -0.769 18.217 19.000 -0.025 0.000 0.802 145 A HN 1.924 nan 8.150 nan 0.000 0.457 146 A N -0.117 122.691 122.820 -0.020 0.000 2.070 146 A HA -0.108 4.213 4.320 0.000 0.000 0.220 146 A C 1.768 179.348 177.584 -0.006 0.000 1.159 146 A CA 1.554 53.581 52.037 -0.017 0.000 0.656 146 A CB -0.225 18.764 19.000 -0.018 0.000 0.800 146 A HN 0.574 nan 8.150 nan 0.000 0.453 147 E N -0.790 119.409 120.200 -0.002 0.000 2.452 147 E HA 0.036 4.386 4.350 0.000 0.000 0.197 147 E C 1.704 178.312 176.600 0.013 0.000 1.022 147 E CA 0.844 57.250 56.400 0.009 0.000 0.890 147 E CB -0.284 29.421 29.700 0.009 0.000 0.918 147 E HN 0.479 nan 8.360 nan 0.000 0.496 148 S N 0.313 116.014 115.700 0.002 0.000 2.427 148 S HA 0.067 4.538 4.470 0.000 0.000 0.224 148 S C 0.811 175.402 174.600 -0.014 0.000 1.047 148 S CA 0.031 58.230 58.200 -0.000 0.000 0.953 148 S CB 0.354 63.551 63.200 -0.005 0.000 0.824 148 S HN -0.013 nan 8.310 nan 0.000 0.502 149 V N 4.928 124.822 119.914 -0.032 0.000 2.347 149 V HA 0.449 4.570 4.120 0.000 0.000 0.280 149 V C -2.353 173.698 176.094 -0.072 0.000 1.021 149 V CA -2.074 60.188 62.300 -0.063 0.000 0.847 149 V CB 1.370 33.144 31.823 -0.082 0.000 0.990 149 V HN 0.379 nan 8.190 nan 0.000 0.444 150 P HA 0.117 nan 4.420 nan 0.000 0.268 150 P C -0.858 176.377 177.300 -0.108 0.000 1.204 150 P CA -0.216 62.802 63.100 -0.137 0.000 0.768 150 P CB 1.212 32.667 31.700 -0.408 0.000 0.842 151 L N 5.093 126.286 121.223 -0.051 0.000 2.316 151 L HA 0.465 4.806 4.340 0.000 0.000 0.280 151 L C -0.751 176.111 176.870 -0.014 0.000 1.006 151 L CA -0.514 54.303 54.840 -0.039 0.000 0.836 151 L CB 0.511 42.556 42.059 -0.024 0.000 1.221 151 L HN 0.210 nan 8.230 nan 0.000 0.418 152 I N 4.928 125.486 120.570 -0.021 0.000 2.354 152 I HA 0.463 4.633 4.170 0.000 0.000 0.292 152 I C 0.028 176.145 176.117 0.000 0.000 0.989 152 I CA -0.601 60.703 61.300 0.006 0.000 1.188 152 I CB 1.246 39.253 38.000 0.012 0.000 1.342 152 I HN 0.469 nan 8.210 nan 0.000 0.457 153 R N 5.849 126.353 120.500 0.008 0.000 2.196 153 R HA 0.447 4.787 4.340 0.000 0.000 0.340 153 R C -0.392 175.909 176.300 0.001 0.000 1.043 153 R CA -0.561 55.539 56.100 0.001 0.000 0.883 153 R CB 1.148 31.449 30.300 0.002 0.000 1.078 153 R HN 0.560 nan 8.270 nan 0.000 0.462 154 V N -0.001 119.910 119.914 -0.006 0.000 3.109 154 V HA 0.358 4.478 4.120 0.000 0.000 0.317 154 V C 0.844 176.931 176.094 -0.013 0.000 1.074 154 V CA -0.545 61.751 62.300 -0.008 0.000 1.033 154 V CB 1.791 33.606 31.823 -0.013 0.000 1.111 154 V HN 0.623 nan 8.190 nan 0.000 0.458 155 T N 0.976 115.522 114.554 -0.013 0.000 2.939 155 T HA 0.089 4.439 4.350 0.000 0.000 0.254 155 T C 0.757 175.442 174.700 -0.025 0.000 1.041 155 T CA 1.318 63.409 62.100 -0.015 0.000 1.142 155 T CB -0.285 68.576 68.868 -0.011 0.000 0.874 155 T HN 0.768 nan 8.240 nan 0.000 0.452 156 N N 1.133 119.813 118.700 -0.032 0.000 2.617 156 N HA 0.194 4.935 4.740 0.000 0.000 0.263 156 N C 0.419 175.888 175.510 -0.067 0.000 1.074 156 N CA -0.323 52.698 53.050 -0.049 0.000 0.841 156 N CB 1.149 39.609 38.487 -0.046 0.000 1.221 156 N HN -0.035 nan 8.380 nan 0.000 0.529 157 L N 4.277 125.456 121.223 -0.073 0.000 2.021 157 L HA -0.107 4.233 4.340 0.000 0.000 0.215 157 L C 2.017 178.805 176.870 -0.138 0.000 1.074 157 L CA 2.554 57.343 54.840 -0.085 0.000 0.760 157 L CB -0.703 41.311 42.059 -0.076 0.000 0.889 157 L HN 0.620 nan 8.230 nan 0.000 0.433 158 A N -0.793 121.894 122.820 -0.222 0.000 1.933 158 A HA -0.269 4.051 4.320 0.000 0.000 0.218 158 A C 2.499 179.896 177.584 -0.312 0.000 1.175 158 A CA 1.895 53.656 52.037 -0.460 0.000 0.628 158 A CB -0.635 17.968 19.000 -0.662 0.000 0.814 158 A HN 0.513 nan 8.150 nan 0.000 0.444 159 R N -0.593 119.807 120.500 -0.167 0.000 2.073 159 R HA -0.057 4.283 4.340 0.000 0.000 0.234 159 R C 0.910 177.181 176.300 -0.048 0.000 1.134 159 R CA 1.545 57.599 56.100 -0.077 0.000 0.952 159 R CB -0.615 29.656 30.300 -0.048 0.000 0.850 159 R HN 0.472 nan 8.270 nan 0.000 0.433 165 Q N 0.755 120.587 119.800 0.052 0.000 2.230 165 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 165 Q C 1.598 177.635 176.000 0.062 0.000 0.963 165 Q CA 0.961 56.801 55.803 0.061 0.000 0.866 165 Q CB 0.296 29.063 28.738 0.048 0.000 0.931 165 Q HN 0.264 nan 8.270 nan 0.000 0.452 166 E N 0.854 121.084 120.200 0.051 0.000 2.268 166 E HA -0.133 4.217 4.350 0.000 0.000 0.195 166 E C 0.941 177.568 176.600 0.045 0.000 0.995 166 E CA 0.743 57.170 56.400 0.045 0.000 0.836 166 E CB 0.298 30.020 29.700 0.036 0.000 0.763 166 E HN 0.289 nan 8.360 nan 0.000 0.491 167 E N 0.587 120.816 120.200 0.048 0.000 2.445 167 E HA 0.007 4.357 4.350 0.000 0.000 0.189 167 E C -0.338 176.297 176.600 0.060 0.000 1.069 167 E CA -0.213 56.215 56.400 0.047 0.000 0.871 167 E CB -0.445 29.282 29.700 0.044 0.000 0.991 167 E HN 0.162 nan 8.360 nan 0.000 0.481 168 N N 0.554 119.298 118.700 0.073 0.000 2.725 168 N HA -0.194 4.546 4.740 0.000 0.000 0.251 168 N C -0.985 174.600 175.510 0.124 0.000 1.031 168 N CA 0.428 53.536 53.050 0.097 0.000 0.720 168 N CB -1.174 37.358 38.487 0.074 0.000 0.930 168 N HN 0.254 nan 8.380 nan 0.000 0.543 169 I N 0.065 120.714 120.570 0.132 0.000 2.339 169 I HA 0.173 4.344 4.170 0.000 0.000 0.290 169 I C 0.357 176.602 176.117 0.214 0.000 0.994 169 I CA -0.661 60.732 61.300 0.156 0.000 1.191 169 I CB 0.708 38.775 38.000 0.113 0.000 1.343 169 I HN 0.213 nan 8.210 nan 0.000 0.458 170 W N 8.404 129.726 121.300 0.037 0.000 2.266 170 W HA 0.370 5.030 4.660 -0.000 0.000 0.317 170 W C -1.110 175.437 176.519 0.046 0.000 1.310 170 W CA -0.447 56.919 57.345 0.036 0.000 1.207 170 W CB 0.794 30.271 29.460 0.029 0.000 1.199 170 W HN 0.338 nan 8.180 nan 0.000 0.544 171 I N 7.362 127.704 120.570 -0.381 0.000 2.330 171 I HA 0.149 4.319 4.170 0.000 0.000 0.289 171 I C -0.405 175.471 176.117 -0.403 0.000 1.001 171 I CA -0.839 60.293 61.300 -0.281 0.000 1.193 171 I CB 1.288 39.171 38.000 -0.195 0.000 1.345 171 I HN -0.059 nan 8.210 nan 0.000 0.461 172 V N 5.522 125.332 119.914 -0.174 0.000 2.384 172 V HA 0.627 4.747 4.120 0.000 0.000 0.287 172 V C 0.522 176.579 176.094 -0.061 0.000 1.020 172 V CA -0.456 61.782 62.300 -0.103 0.000 0.850 172 V CB 1.464 33.318 31.823 0.051 0.000 0.987 172 V HN 0.885 nan 8.190 nan 0.000 0.436 173 G N 2.313 111.065 108.800 -0.079 0.000 2.452 173 G HA2 0.627 4.587 3.960 0.000 0.000 0.324 173 G HA3 0.627 4.587 3.960 0.000 0.000 0.324 173 G C -0.188 174.676 174.900 -0.061 0.000 1.214 173 G CA -0.530 44.535 45.100 -0.059 0.000 0.947 173 G HN 0.688 nan 8.290 nan 0.000 0.478 174 T N -1.070 113.454 114.554 -0.049 0.000 2.771 174 T HA 0.708 5.058 4.350 0.000 0.000 0.291 174 T C 0.048 174.715 174.700 -0.055 0.000 0.954 174 T CA -0.242 61.823 62.100 -0.058 0.000 1.045 174 T CB 1.611 70.451 68.868 -0.046 0.000 0.917 174 T HN 1.330 nan 8.240 nan 0.000 0.484 175 A N 2.110 124.890 122.820 -0.066 0.000 2.574 175 A HA 0.806 5.126 4.320 0.000 0.000 0.297 175 A C 1.010 178.559 177.584 -0.058 0.000 1.062 175 A CA -0.537 51.468 52.037 -0.053 0.000 0.686 175 A CB 1.099 20.070 19.000 -0.048 0.000 1.285 175 A HN 0.925 nan 8.150 nan 0.000 0.403 176 G N 0.249 109.023 108.800 -0.043 0.000 2.448 176 G HA2 -0.017 3.943 3.960 0.000 0.000 0.218 176 G HA3 -0.017 3.943 3.960 0.000 0.000 0.218 176 G C 0.742 175.621 174.900 -0.035 0.000 1.135 176 G CA 1.109 46.185 45.100 -0.039 0.000 0.784 176 G HN 0.829 nan 8.290 nan 0.000 0.543 177 E N 1.151 121.332 120.200 -0.031 0.000 2.511 177 E HA 0.227 4.577 4.350 0.000 0.000 0.196 177 E C 1.315 177.900 176.600 -0.026 0.000 1.066 177 E CA 0.361 56.748 56.400 -0.023 0.000 0.871 177 E CB -0.485 29.205 29.700 -0.017 0.000 0.863 177 E HN 0.304 nan 8.360 nan 0.000 0.520 178 A N 2.758 125.547 122.820 -0.052 0.000 2.475 178 A HA 0.027 4.348 4.320 0.000 0.000 0.239 178 A C 0.771 178.335 177.584 -0.033 0.000 1.087 178 A CA 0.501 52.490 52.037 -0.081 0.000 0.779 178 A CB 0.211 19.106 19.000 -0.174 0.000 1.036 178 A HN 0.279 nan 8.150 nan 0.000 0.506 179 D N -0.984 119.431 120.400 0.026 0.000 2.479 179 D HA 0.091 4.732 4.640 0.000 0.000 0.218 179 D C 0.087 176.511 176.300 0.205 0.000 1.177 179 D CA 0.293 54.360 54.000 0.112 0.000 0.830 179 D CB -0.125 40.755 40.800 0.134 0.000 1.014 179 D HN 0.717 nan 8.370 nan 0.000 0.503 180 H N -1.990 117.087 119.070 0.012 0.000 3.014 180 H HA 0.395 4.952 4.556 0.000 0.000 0.337 180 H C -0.736 174.592 175.328 -0.000 0.000 1.320 180 H CA -0.546 55.512 56.048 0.017 0.000 1.128 180 H CB 0.630 30.412 29.762 0.034 0.000 1.862 180 H HN -0.059 nan 8.280 nan 0.000 0.536 181 T N -1.286 113.298 114.554 0.051 0.000 2.847 181 T HA 0.297 4.647 4.350 0.000 0.000 0.279 181 T C 1.797 176.441 174.700 -0.093 0.000 0.984 181 T CA -0.356 61.691 62.100 -0.088 0.000 0.988 181 T CB 0.696 69.510 68.868 -0.089 0.000 1.040 181 T HN 0.713 nan 8.240 nan 0.000 0.528 182 L N -0.895 120.187 121.223 -0.235 0.000 2.353 182 L HA 0.030 4.370 4.340 0.000 0.000 0.220 182 L C 1.596 178.463 176.870 -0.005 0.000 1.133 182 L CA 1.057 55.805 54.840 -0.153 0.000 0.798 182 L CB -0.943 40.981 42.059 -0.224 0.000 0.922 182 L HN 0.546 nan 8.230 nan 0.000 0.445 183 Y N 0.936 121.280 120.300 0.074 0.000 2.546 183 Y HA 0.076 4.626 4.550 0.000 0.000 0.287 183 Y C 1.726 177.677 175.900 0.085 0.000 1.158 183 Y CA 0.194 58.336 58.100 0.070 0.000 1.307 183 Y CB -0.423 38.070 38.460 0.054 0.000 1.036 183 Y HN 0.477 nan 8.280 nan 0.000 0.532 184 Q N -1.099 118.854 119.800 0.256 0.000 2.172 184 Q HA 0.185 4.525 4.340 0.000 0.000 0.217 184 Q C 0.550 176.697 176.000 0.244 0.000 0.832 184 Q CA -0.159 55.773 55.803 0.215 0.000 1.010 184 Q CB 0.963 29.826 28.738 0.208 0.000 1.133 184 Q HN 0.054 nan 8.270 nan 0.000 0.489 185 S N 0.504 116.354 115.700 0.250 0.000 2.693 185 S HA 0.399 4.869 4.470 0.000 0.000 0.276 185 S C -0.377 174.318 174.600 0.158 0.000 1.192 185 S CA -0.574 57.778 58.200 0.253 0.000 0.994 185 S CB 1.090 64.424 63.200 0.224 0.000 1.012 185 S HN 0.159 nan 8.310 nan 0.000 0.550 189 G N 1.126 109.880 108.800 -0.076 0.000 2.552 189 G HA2 -0.168 3.792 3.960 0.000 0.000 0.265 189 G HA3 -0.168 3.792 3.960 0.000 0.000 0.265 189 G C -0.629 174.273 174.900 0.004 0.000 1.234 189 G CA 0.042 45.117 45.100 -0.042 0.000 0.944 189 G HN 1.018 nan 8.290 nan 0.000 0.568 190 R N -0.126 120.403 120.500 0.048 0.000 2.196 190 R HA 0.594 4.934 4.340 0.000 0.000 0.340 190 R C -0.095 176.306 176.300 0.168 0.000 1.043 190 R CA -0.271 55.890 56.100 0.102 0.000 0.883 190 R CB 0.905 31.263 30.300 0.096 0.000 1.078 190 R HN 0.632 nan 8.270 nan 0.000 0.462 191 L N 1.316 122.646 121.223 0.178 0.000 2.409 191 L HA 0.778 5.118 4.340 0.000 0.000 0.262 191 L C -1.472 175.534 176.870 0.226 0.000 0.992 191 L CA -0.480 54.493 54.840 0.222 0.000 0.817 191 L CB 2.261 44.439 42.059 0.198 0.000 1.350 191 L HN 0.659 nan 8.230 nan 0.000 0.411 192 A N 4.020 126.942 122.820 0.170 0.000 2.335 192 A HA 0.680 5.000 4.320 0.000 0.000 0.304 192 A C -1.600 176.039 177.584 0.093 0.000 1.118 192 A CA -0.452 51.656 52.037 0.119 0.000 0.757 192 A CB 1.207 20.245 19.000 0.063 0.000 1.188 192 A HN 0.742 nan 8.150 nan 0.000 0.460 193 L N 4.101 125.383 121.223 0.098 0.000 2.289 193 L HA 0.739 5.080 4.340 0.000 0.000 0.285 193 L C -0.474 176.406 176.870 0.017 0.000 1.049 193 L CA 0.099 54.981 54.840 0.070 0.000 0.804 193 L CB 1.387 43.508 42.059 0.103 0.000 1.195 193 L HN 0.479 nan 8.230 nan 0.000 0.428 197 A N -0.302 122.511 122.820 -0.011 0.000 2.520 197 A HA 0.421 4.741 4.320 0.000 0.000 0.235 197 A C 1.285 178.864 177.584 -0.009 0.000 1.065 197 A CA 1.086 53.118 52.037 -0.008 0.000 0.764 197 A CB 0.249 19.245 19.000 -0.008 0.000 1.002 197 A HN 1.023 nan 8.150 nan 0.000 0.502 198 E N 1.664 121.860 120.200 -0.007 0.000 2.209 198 E HA -0.163 4.188 4.350 0.000 0.000 0.196 198 E C 1.513 178.107 176.600 -0.010 0.000 0.993 198 E CA 1.549 57.944 56.400 -0.009 0.000 0.819 198 E CB -0.138 29.557 29.700 -0.008 0.000 0.745 198 E HN 0.820 nan 8.360 nan 0.000 0.477 199 G N 0.097 108.891 108.800 -0.009 0.000 2.641 199 G HA2 -0.118 3.842 3.960 0.000 0.000 0.211 199 G HA3 -0.118 3.842 3.960 0.000 0.000 0.211 199 G C 1.225 176.119 174.900 -0.010 0.000 1.190 199 G CA 0.358 45.452 45.100 -0.010 0.000 0.842 199 G HN 0.162 nan 8.290 nan 0.000 0.585 200 E N -0.126 120.068 120.200 -0.010 0.000 2.028 200 E HA 0.322 4.672 4.350 0.000 0.000 0.191 200 E C 1.434 178.027 176.600 -0.012 0.000 0.988 200 E CA 1.013 57.407 56.400 -0.010 0.000 0.799 200 E CB -0.189 29.505 29.700 -0.009 0.000 0.755 200 E HN 0.653 nan 8.360 nan 0.000 0.447 204 R N 1.283 121.785 120.500 0.003 0.000 2.112 204 R HA -0.151 4.189 4.340 0.000 0.000 0.242 204 R C 1.582 177.901 176.300 0.032 0.000 1.137 204 R CA 2.094 58.200 56.100 0.011 0.000 0.944 204 R CB -0.296 30.010 30.300 0.010 0.000 0.857 204 R HN 0.688 nan 8.270 nan 0.000 0.435 205 L N 0.490 121.735 121.223 0.037 0.000 2.013 205 L HA -0.218 4.122 4.340 0.000 0.000 0.212 205 L C 2.222 179.160 176.870 0.112 0.000 1.073 205 L CA 2.223 57.111 54.840 0.079 0.000 0.753 205 L CB -0.422 41.648 42.059 0.018 0.000 0.890 205 L HN 0.417 nan 8.230 nan 0.000 0.432 206 T N -1.273 113.297 114.554 0.027 0.000 2.777 206 T HA -0.240 4.110 4.350 0.000 0.000 0.266 206 T C 1.868 176.592 174.700 0.040 0.000 1.040 206 T CA 1.489 63.597 62.100 0.012 0.000 1.141 206 T CB -0.216 68.641 68.868 -0.020 0.000 0.868 206 T HN 0.323 nan 8.240 nan 0.000 0.444 207 R N 1.175 121.689 120.500 0.023 0.000 2.096 207 R HA -0.073 4.267 4.340 0.000 0.000 0.235 207 R C 2.078 178.379 176.300 0.002 0.000 1.127 207 R CA 1.492 57.593 56.100 0.002 0.000 0.968 207 R CB -0.074 30.223 30.300 -0.006 0.000 0.861 207 R HN 0.444 nan 8.270 nan 0.000 0.440 208 E N -1.262 118.957 120.200 0.032 0.000 2.358 208 E HA -0.124 4.226 4.350 0.000 0.000 0.195 208 E C 0.927 177.471 176.600 -0.094 0.000 1.010 208 E CA 0.680 57.069 56.400 -0.020 0.000 0.856 208 E CB 0.181 29.874 29.700 -0.012 0.000 0.795 208 E HN 0.524 nan 8.360 nan 0.000 0.504 209 H N -1.284 117.749 119.070 -0.062 0.000 2.539 209 H HA 0.144 4.700 4.556 0.000 0.000 0.269 209 H C -0.069 175.191 175.328 -0.113 0.000 0.980 209 H CA -0.342 55.663 56.048 -0.072 0.000 1.152 209 H CB 0.123 29.852 29.762 -0.055 0.000 1.407 209 H HN 0.049 nan 8.280 nan 0.000 0.564 210 C N 0.725 119.990 119.300 -0.059 0.000 2.466 210 C HA 0.066 4.526 4.460 0.000 0.000 0.379 210 C C 1.523 176.348 174.990 -0.274 0.000 1.251 210 C CA -0.642 58.280 59.018 -0.160 0.000 2.263 210 C CB 1.214 28.873 27.740 -0.135 0.000 2.511 210 C HN 0.572 nan 8.230 nan 0.000 0.573 211 D N 0.282 120.373 120.400 -0.516 0.000 2.213 211 D HA 0.014 4.654 4.640 0.000 0.000 0.205 211 D C 0.580 176.558 176.300 -0.537 0.000 0.961 211 D CA 1.119 54.678 54.000 -0.734 0.000 0.853 211 D CB 0.395 40.195 40.800 -1.667 0.000 0.967 211 D HN 0.709 nan 8.370 nan 0.000 0.496 212 E N 0.207 120.143 120.200 -0.441 0.000 2.331 212 E HA 0.391 4.741 4.350 0.000 0.000 0.275 212 E C -1.375 175.181 176.600 -0.074 0.000 0.895 212 E CA -0.482 55.867 56.400 -0.086 0.000 0.753 212 E CB 1.853 31.653 29.700 0.166 0.000 1.216 212 E HN -0.108 nan 8.360 nan 0.000 0.434 213 L N 5.512 126.711 121.223 -0.041 0.000 2.317 213 L HA 0.609 4.949 4.340 0.000 0.000 0.281 213 L C -0.098 176.614 176.870 -0.264 0.000 1.024 213 L CA -0.921 53.852 54.840 -0.111 0.000 0.810 213 L CB 1.245 43.256 42.059 -0.081 0.000 1.240 213 L HN 0.528 nan 8.230 nan 0.000 0.427 214 I N -0.091 120.341 120.570 -0.229 0.000 2.828 214 I HA 0.758 4.928 4.170 0.000 0.000 0.302 214 I C -0.159 175.838 176.117 -0.201 0.000 1.101 214 I CA -0.467 60.650 61.300 -0.305 0.000 1.031 214 I CB 2.320 40.203 38.000 -0.195 0.000 1.231 214 I HN 0.579 nan 8.210 nan 0.000 0.427 215 S N 4.431 120.010 115.700 -0.202 0.000 2.689 215 S HA 0.766 5.236 4.470 0.000 0.000 0.306 215 S C -0.679 173.824 174.600 -0.161 0.000 1.104 215 S CA -0.821 57.295 58.200 -0.140 0.000 0.973 215 S CB 1.905 65.042 63.200 -0.105 0.000 1.121 215 S HN 0.632 nan 8.310 nan 0.000 0.523 216 I N 2.647 123.140 120.570 -0.129 0.000 2.355 216 I HA 0.361 4.531 4.170 0.000 0.000 0.288 216 I C -1.695 174.365 176.117 -0.095 0.000 0.999 216 I CA -1.994 59.216 61.300 -0.150 0.000 1.163 216 I CB 1.587 39.526 38.000 -0.102 0.000 1.316 216 I HN 0.673 nan 8.210 nan 0.000 0.454 220 G N 0.055 108.862 108.800 0.011 0.000 3.341 220 G HA2 0.451 4.411 3.960 0.000 0.000 0.177 220 G HA3 0.451 4.411 3.960 0.000 0.000 0.177 220 G C 1.089 175.993 174.900 0.005 0.000 1.236 220 G CA 1.066 46.171 45.100 0.008 0.000 0.888 220 G HN 0.871 nan 8.290 nan 0.000 0.644 221 S N -1.223 114.480 115.700 0.004 0.000 2.511 221 S HA 0.257 4.727 4.470 0.000 0.000 0.214 221 S C 0.623 175.224 174.600 0.000 0.000 0.997 221 S CA -0.141 58.060 58.200 0.002 0.000 0.908 221 S CB 0.202 63.403 63.200 0.001 0.000 0.803 221 S HN 0.251 nan 8.310 nan 0.000 0.504 222 V N 3.716 123.630 119.914 0.001 0.000 2.614 222 V HA 0.257 4.377 4.120 0.000 0.000 0.291 222 V C 1.489 177.582 176.094 -0.002 0.000 1.049 222 V CA 0.386 62.685 62.300 -0.001 0.000 1.038 222 V CB 1.273 33.095 31.823 -0.001 0.000 0.980 222 V HN 0.640 nan 8.190 nan 0.000 0.481 223 S N 2.066 117.763 115.700 -0.004 0.000 2.486 223 S HA 0.127 4.597 4.470 0.000 0.000 0.220 223 S C 0.654 175.249 174.600 -0.008 0.000 1.011 223 S CA 0.310 58.507 58.200 -0.006 0.000 0.921 223 S CB 0.126 63.322 63.200 -0.006 0.000 0.785 223 S HN 1.015 nan 8.310 nan 0.000 0.517 224 S N -0.018 115.678 115.700 -0.008 0.000 2.615 224 S HA 0.724 5.194 4.470 0.000 0.000 0.269 224 S C -1.406 173.190 174.600 -0.007 0.000 1.161 224 S CA -0.963 57.232 58.200 -0.010 0.000 0.817 224 S CB 0.833 64.026 63.200 -0.012 0.000 1.131 224 S HN 0.066 nan 8.310 nan 0.000 0.467 225 L N 2.638 123.857 121.223 -0.007 0.000 2.358 225 L HA 0.570 4.910 4.340 0.000 0.000 0.268 225 L C 0.366 177.234 176.870 -0.003 0.000 1.032 225 L CA -0.376 54.462 54.840 -0.003 0.000 0.805 225 L CB 0.992 43.051 42.059 0.001 0.000 1.253 225 L HN 1.057 nan 8.230 nan 0.000 0.452 226 N N -0.429 118.270 118.700 -0.001 0.000 2.525 226 N HA 0.129 4.870 4.740 0.000 0.000 0.271 226 N C 0.800 176.313 175.510 0.005 0.000 1.194 226 N CA -0.491 52.559 53.050 -0.001 0.000 0.964 226 N CB 0.718 39.203 38.487 -0.004 0.000 1.126 226 N HN 0.291 nan 8.380 nan 0.000 0.452 227 V N 0.876 120.793 119.914 0.005 0.000 2.363 227 V HA -0.320 3.801 4.120 0.000 0.000 0.254 227 V C 2.428 178.533 176.094 0.017 0.000 1.074 227 V CA 2.380 64.685 62.300 0.009 0.000 1.069 227 V CB -1.194 30.634 31.823 0.008 0.000 0.659 227 V HN 0.906 nan 8.190 nan 0.000 0.455 228 S N -0.650 115.065 115.700 0.025 0.000 2.355 228 S HA -0.137 4.333 4.470 0.000 0.000 0.222 228 S C 1.934 176.552 174.600 0.030 0.000 1.031 228 S CA 1.764 59.983 58.200 0.032 0.000 0.993 228 S CB -0.141 63.087 63.200 0.047 0.000 0.859 228 S HN 0.354 nan 8.310 nan 0.000 0.453 229 V N 2.245 122.173 119.914 0.024 0.000 2.358 229 V HA -0.067 4.053 4.120 0.000 0.000 0.246 229 V C 2.935 179.047 176.094 0.030 0.000 1.047 229 V CA 1.684 63.997 62.300 0.021 0.000 1.035 229 V CB -1.384 30.446 31.823 0.012 0.000 0.658 229 V HN 0.614 nan 8.190 nan 0.000 0.452 230 A N -0.303 122.531 122.820 0.024 0.000 1.902 230 A HA -0.210 4.110 4.320 0.000 0.000 0.217 230 A C 2.402 180.009 177.584 0.039 0.000 1.181 230 A CA 2.428 54.479 52.037 0.023 0.000 0.623 230 A CB -0.931 18.073 19.000 0.007 0.000 0.818 230 A HN 0.485 nan 8.150 nan 0.000 0.443 231 T N -0.282 114.295 114.554 0.039 0.000 2.746 231 T HA -0.036 4.314 4.350 0.000 0.000 0.267 231 T C 1.963 176.720 174.700 0.095 0.000 1.039 231 T CA 1.478 63.607 62.100 0.047 0.000 1.142 231 T CB -0.595 68.291 68.868 0.029 0.000 0.866 231 T HN 0.587 nan 8.240 nan 0.000 0.444 232 G N 1.382 110.248 108.800 0.109 0.000 2.433 232 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 232 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 232 G C 1.534 176.589 174.900 0.258 0.000 1.186 232 G CA 0.584 45.800 45.100 0.194 0.000 0.779 232 G HN 0.486 nan 8.290 nan 0.000 0.543 233 I N 0.316 120.976 120.570 0.151 0.000 2.194 233 I HA -0.265 3.905 4.170 0.000 0.000 0.246 233 I C 2.831 179.063 176.117 0.192 0.000 1.093 233 I CA 0.927 62.323 61.300 0.160 0.000 1.355 233 I CB -0.314 37.743 38.000 0.096 0.000 1.046 233 I HN 0.216 nan 8.210 nan 0.000 0.413 234 C N -0.162 119.221 119.300 0.137 0.000 2.466 234 C HA -0.083 4.377 4.460 0.000 0.000 0.278 234 C C 2.631 177.718 174.990 0.161 0.000 1.288 234 C CA 0.101 59.189 59.018 0.117 0.000 1.722 234 C CB -0.770 27.008 27.740 0.064 0.000 2.017 234 C HN 0.426 nan 8.230 nan 0.000 0.488 235 L N -0.096 121.234 121.223 0.178 0.000 2.046 235 L HA -0.059 4.281 4.340 0.000 0.000 0.208 235 L C 1.936 178.858 176.870 0.086 0.000 1.077 235 L CA 1.923 56.859 54.840 0.160 0.000 0.747 235 L CB -1.150 40.967 42.059 0.097 0.000 0.896 235 L HN 0.254 nan 8.230 nan 0.000 0.432 236 F N -0.612 119.418 119.950 0.134 0.000 2.661 236 F HA -0.078 4.449 4.527 0.000 0.000 0.298 236 F C 2.352 178.218 175.800 0.110 0.000 1.137 236 F CA 0.776 58.846 58.000 0.118 0.000 1.454 236 F CB -0.193 38.858 39.000 0.085 0.000 1.103 236 F HN 0.188 nan 8.300 nan 0.000 0.577 237 E N 0.599 120.934 120.200 0.224 0.000 2.216 237 E HA -0.047 4.303 4.350 0.000 0.000 0.192 237 E C 2.049 178.706 176.600 0.095 0.000 0.988 237 E CA 1.104 57.621 56.400 0.195 0.000 0.834 237 E CB -0.182 29.668 29.700 0.251 0.000 0.772 237 E HN 0.202 nan 8.360 nan 0.000 0.479 238 A N 0.238 123.090 122.820 0.053 0.000 1.854 238 A HA -0.047 4.273 4.320 0.000 0.000 0.214 238 A C 2.444 179.921 177.584 -0.178 0.000 1.192 238 A CA 1.304 53.297 52.037 -0.074 0.000 0.611 238 A CB -0.864 18.096 19.000 -0.067 0.000 0.832 238 A HN 0.164 nan 8.150 nan 0.000 0.442 239 V N 0.575 120.388 119.914 -0.168 0.000 2.278 239 V HA -0.342 3.778 4.120 0.000 0.000 0.251 239 V C 2.702 178.741 176.094 -0.092 0.000 1.062 239 V CA 2.591 64.775 62.300 -0.194 0.000 1.038 239 V CB -0.865 30.761 31.823 -0.329 0.000 0.646 239 V HN 0.681 nan 8.190 nan 0.000 0.447 240 R N -0.213 120.278 120.500 -0.015 0.000 2.070 240 R HA -0.204 4.136 4.340 0.000 0.000 0.232 240 R C 2.364 178.653 176.300 -0.018 0.000 1.138 240 R CA 2.037 58.146 56.100 0.015 0.000 0.936 240 R CB -0.311 30.023 30.300 0.058 0.000 0.839 240 R HN 0.578 nan 8.270 nan 0.000 0.429 241 Q N -0.429 119.356 119.800 -0.025 0.000 2.364 241 Q HA -0.114 4.226 4.340 0.000 0.000 0.209 241 Q C 1.857 177.813 176.000 -0.074 0.000 0.977 241 Q CA 1.128 56.909 55.803 -0.037 0.000 0.885 241 Q CB 0.134 28.856 28.738 -0.025 0.000 0.941 241 Q HN 0.349 nan 8.270 nan 0.000 0.464 242 R N -0.684 119.748 120.500 -0.112 0.000 2.290 242 R HA 0.168 4.508 4.340 0.000 0.000 0.197 242 R C 0.774 177.021 176.300 -0.088 0.000 0.913 242 R CA -0.145 55.873 56.100 -0.136 0.000 1.040 242 R CB 0.555 30.707 30.300 -0.247 0.000 0.992 242 R HN -0.048 nan 8.270 nan 0.000 0.500 243 S N 0.000 115.663 115.700 -0.061 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 243 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517