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 3ab0_1_A DATA FIRST_RESID 80 DATA SEQUENCE GLGLPAGLYA FNSGGISLDL GINDPVPFNT VGSKFGTAIS QLDADTFVIS DATA SEQUENCE ETGFYKITVI ANTATASVLG GLTIQVNGVP VPGTGSSLIS LGAPIVIQAI DATA SEQUENCE TQITTTPSLV EVIVTGLGLS LALGTSASII IEKVAL 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 80 G C 0.000 174.886 174.900 -0.024 0.000 0.946 80 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 81 L N 1.703 122.914 121.223 -0.020 0.000 2.249 81 L HA 0.489 4.829 4.340 0.001 0.000 0.207 81 L C 1.763 178.614 176.870 -0.031 0.000 1.090 81 L CA 1.228 56.054 54.840 -0.022 0.000 0.802 81 L CB -0.220 41.832 42.059 -0.011 0.000 0.947 81 L HN 1.077 nan 8.230 nan 0.000 0.453 82 G N -0.118 108.669 108.800 -0.022 0.000 2.428 82 G HA2 -0.144 3.816 3.960 0.001 0.000 0.202 82 G HA3 -0.144 3.816 3.960 0.001 0.000 0.202 82 G C -0.812 174.098 174.900 0.018 0.000 1.247 82 G CA -0.792 44.295 45.100 -0.022 0.000 1.020 82 G HN -0.022 nan 8.290 nan 0.000 0.529 83 L N 1.765 123.027 121.223 0.065 0.000 2.375 83 L HA 0.402 4.743 4.340 0.001 0.000 0.271 83 L C -0.526 176.478 176.870 0.223 0.000 1.107 83 L CA -1.441 53.489 54.840 0.150 0.000 0.806 83 L CB 1.260 43.469 42.059 0.251 0.000 1.146 83 L HN 0.566 nan 8.230 nan 0.000 0.447 84 P HA 0.039 nan 4.420 nan 0.000 0.221 84 P C -0.066 177.358 177.300 0.208 0.000 1.155 84 P CA 0.625 63.815 63.100 0.151 0.000 0.812 84 P CB 0.565 32.300 31.700 0.059 0.000 0.801 85 A N -0.834 122.046 122.820 0.099 0.000 2.547 85 A HA 0.697 5.017 4.320 0.001 0.000 0.297 85 A C -0.716 176.495 177.584 -0.622 0.000 1.056 85 A CA -0.101 51.787 52.037 -0.247 0.000 0.688 85 A CB 1.704 20.644 19.000 -0.101 0.000 1.282 85 A HN 0.200 nan 8.150 nan 0.000 0.400 86 G N -0.333 107.649 108.800 -1.364 0.000 2.732 86 G HA2 0.673 4.634 3.960 0.001 0.000 0.296 86 G HA3 0.673 4.634 3.960 0.001 0.000 0.296 86 G C -2.247 172.260 174.900 -0.655 0.000 1.448 86 G CA -0.423 44.101 45.100 -0.960 0.000 0.911 86 G HN 1.739 nan 8.290 nan 0.000 0.528 87 L N 1.498 122.565 121.223 -0.261 0.000 2.476 87 L HA 0.758 5.099 4.340 0.001 0.000 0.269 87 L C -1.952 174.900 176.870 -0.032 0.000 0.965 87 L CA -1.359 53.407 54.840 -0.123 0.000 0.845 87 L CB 1.731 43.711 42.059 -0.133 0.000 1.259 87 L HN 0.689 nan 8.230 nan 0.000 0.403 88 Y N 5.010 125.279 120.300 -0.051 0.000 2.335 88 Y HA 0.877 5.427 4.550 0.001 0.000 0.338 88 Y C -0.762 175.161 175.900 0.039 0.000 0.977 88 Y CA -0.305 57.786 58.100 -0.015 0.000 1.114 88 Y CB 1.401 39.900 38.460 0.066 0.000 1.182 88 Y HN 0.912 nan 8.280 nan 0.000 0.463 89 A N 6.462 128.994 122.820 -0.480 0.000 2.469 89 A HA 0.881 5.201 4.320 0.001 0.000 0.299 89 A C -1.776 175.675 177.584 -0.222 0.000 1.098 89 A CA -0.561 51.222 52.037 -0.423 0.000 0.737 89 A CB 1.127 20.074 19.000 -0.088 0.000 1.312 89 A HN 0.987 nan 8.150 nan 0.000 0.414 90 F N -0.523 119.372 119.950 -0.092 0.000 2.685 90 F HA 0.652 5.179 4.527 0.001 0.000 0.315 90 F C -0.902 175.015 175.800 0.195 0.000 1.126 90 F CA -1.082 57.014 58.000 0.161 0.000 0.950 90 F CB 1.642 40.660 39.000 0.030 0.000 1.360 90 F HN 0.462 nan 8.300 nan 0.000 0.469 91 N N 1.261 120.176 118.700 0.360 0.000 2.479 91 N HA 0.169 4.910 4.740 0.001 0.000 0.261 91 N C -1.520 174.128 175.510 0.230 0.000 0.979 91 N CA -0.075 53.053 53.050 0.130 0.000 0.930 91 N CB 1.758 40.209 38.487 -0.060 0.000 1.172 91 N HN 0.697 nan 8.380 nan 0.000 0.499 92 S N 2.416 118.246 115.700 0.217 0.000 2.681 92 S HA 0.290 4.761 4.470 0.001 0.000 0.313 92 S C 0.720 175.378 174.600 0.096 0.000 1.137 92 S CA -0.093 58.238 58.200 0.219 0.000 1.045 92 S CB -0.605 62.758 63.200 0.272 0.000 1.208 92 S HN 0.739 nan 8.310 nan 0.000 0.523 93 G N 4.390 113.232 108.800 0.070 0.000 2.195 93 G HA2 -0.160 3.800 3.960 0.001 0.000 0.256 93 G HA3 -0.160 3.800 3.960 0.001 0.000 0.256 93 G C 0.484 175.390 174.900 0.011 0.000 0.817 93 G CA 0.062 45.181 45.100 0.032 0.000 1.235 93 G HN 0.991 nan 8.290 nan 0.000 0.358 94 G N 0.586 109.380 108.800 -0.010 0.000 2.616 94 G HA2 0.672 4.632 3.960 0.001 0.000 0.268 94 G HA3 0.672 4.632 3.960 0.001 0.000 0.268 94 G C 0.930 175.815 174.900 -0.024 0.000 1.213 94 G CA -0.461 44.622 45.100 -0.027 0.000 0.926 94 G HN 1.394 nan 8.290 nan 0.000 0.523 95 I N -2.556 117.997 120.570 -0.028 0.000 3.269 95 I HA 0.389 4.560 4.170 0.001 0.000 0.287 95 I C 1.444 177.545 176.117 -0.027 0.000 1.152 95 I CA 0.111 61.397 61.300 -0.024 0.000 1.263 95 I CB 0.460 38.446 38.000 -0.023 0.000 1.439 95 I HN 0.589 nan 8.210 nan 0.000 0.637 96 S N 0.271 115.958 115.700 -0.022 0.000 1.706 96 S HA -0.317 4.153 4.470 0.001 0.000 0.229 96 S C 1.129 175.717 174.600 -0.020 0.000 0.861 96 S CA 2.205 60.392 58.200 -0.021 0.000 1.488 96 S CB -1.151 62.034 63.200 -0.025 0.000 1.943 96 S HN 1.341 nan 8.310 nan 0.000 0.533 97 L N 0.010 121.219 121.223 -0.024 0.000 3.015 97 L HA -0.226 4.114 4.340 0.001 0.000 0.389 97 L C -0.379 176.478 176.870 -0.022 0.000 0.737 97 L CA 2.739 57.566 54.840 -0.021 0.000 3.213 97 L CB -1.563 40.488 42.059 -0.013 0.000 0.600 97 L HN 0.601 nan 8.230 nan 0.000 0.774 98 D N 0.922 121.311 120.400 -0.019 0.000 2.264 98 D HA 0.644 5.285 4.640 0.001 0.000 0.249 98 D C -0.309 175.978 176.300 -0.021 0.000 1.070 98 D CA -0.028 53.962 54.000 -0.017 0.000 0.912 98 D CB 1.378 42.170 40.800 -0.012 0.000 1.193 98 D HN 0.102 nan 8.370 nan 0.000 0.427 99 L N 1.090 122.301 121.223 -0.019 0.000 2.385 99 L HA 0.474 4.814 4.340 0.001 0.000 0.273 99 L C 0.795 177.656 176.870 -0.014 0.000 0.990 99 L CA -0.497 54.331 54.840 -0.021 0.000 0.821 99 L CB 2.089 44.131 42.059 -0.027 0.000 1.279 99 L HN 0.388 nan 8.230 nan 0.000 0.412 100 G N 2.073 110.865 108.800 -0.014 0.000 2.522 100 G HA2 0.550 4.510 3.960 0.001 0.000 0.304 100 G HA3 0.550 4.510 3.960 0.001 0.000 0.304 100 G C -0.271 174.625 174.900 -0.007 0.000 1.210 100 G CA -0.732 44.363 45.100 -0.009 0.000 0.960 100 G HN 0.431 nan 8.290 nan 0.000 0.497 101 I N 1.219 121.787 120.570 -0.004 0.000 2.845 101 I HA -0.084 4.086 4.170 0.001 0.000 0.296 101 I C 1.165 177.281 176.117 -0.001 0.000 1.216 101 I CA 0.762 62.061 61.300 -0.001 0.000 1.438 101 I CB 0.374 38.373 38.000 -0.000 0.000 1.342 101 I HN 0.601 nan 8.210 nan 0.000 0.577 102 N N 2.085 120.786 118.700 0.002 0.000 2.863 102 N HA -0.190 4.550 4.740 0.001 0.000 0.245 102 N C -0.438 175.073 175.510 0.001 0.000 1.001 102 N CA 0.844 53.896 53.050 0.003 0.000 0.901 102 N CB -0.978 37.510 38.487 0.002 0.000 1.124 102 N HN 0.617 nan 8.380 nan 0.000 0.582 103 D N 1.302 121.700 120.400 -0.003 0.000 2.350 103 D HA 0.240 4.880 4.640 0.001 0.000 0.249 103 D C -1.902 174.396 176.300 -0.004 0.000 1.119 103 D CA -0.933 53.062 54.000 -0.009 0.000 0.886 103 D CB 0.682 41.472 40.800 -0.018 0.000 1.195 103 D HN 0.159 nan 8.370 nan 0.000 0.437 104 P HA 0.025 nan 4.420 nan 0.000 0.272 104 P C -0.339 176.944 177.300 -0.028 0.000 1.223 104 P CA -0.414 62.692 63.100 0.010 0.000 0.784 104 P CB 0.726 32.434 31.700 0.012 0.000 0.923 105 V N 4.767 124.663 119.914 -0.029 0.000 2.455 105 V HA 0.165 4.285 4.120 0.001 0.000 0.273 105 V C -1.618 174.273 176.094 -0.338 0.000 1.045 105 V CA -1.425 60.757 62.300 -0.196 0.000 0.976 105 V CB 0.402 32.082 31.823 -0.238 0.000 0.993 105 V HN 0.594 nan 8.190 nan 0.000 0.475 106 P HA 0.298 nan 4.420 nan 0.000 0.275 106 P C -0.990 175.991 177.300 -0.533 0.000 1.228 106 P CA -0.214 62.714 63.100 -0.287 0.000 0.786 106 P CB 0.557 32.151 31.700 -0.178 0.000 0.927 107 F N 1.509 121.449 119.950 -0.018 0.000 2.660 107 F HA 0.258 4.785 4.527 0.001 0.000 0.352 107 F C 1.595 177.319 175.800 -0.127 0.000 1.257 107 F CA -0.552 57.446 58.000 -0.002 0.000 1.200 107 F CB 0.101 39.219 39.000 0.197 0.000 1.473 107 F HN 0.279 nan 8.300 nan 0.000 0.561 108 N N -0.410 118.258 118.700 -0.054 0.000 2.571 108 N HA -0.032 4.708 4.740 0.001 0.000 0.189 108 N C -0.381 175.013 175.510 -0.194 0.000 1.154 108 N CA 0.398 53.380 53.050 -0.112 0.000 0.907 108 N CB 0.159 38.591 38.487 -0.093 0.000 0.977 108 N HN 0.279 nan 8.380 nan 0.000 0.449 109 T N 0.618 114.962 114.554 -0.350 0.000 2.971 109 T HA 0.275 4.626 4.350 0.001 0.000 0.304 109 T C -0.501 173.823 174.700 -0.626 0.000 1.038 109 T CA -0.599 61.158 62.100 -0.571 0.000 1.007 109 T CB 2.773 71.049 68.868 -0.987 0.000 1.055 109 T HN -0.173 nan 8.240 nan 0.000 0.451 110 V N 3.017 122.722 119.914 -0.348 0.000 2.461 110 V HA 0.463 4.584 4.120 0.001 0.000 0.275 110 V C 1.425 177.425 176.094 -0.156 0.000 1.047 110 V CA 0.223 62.388 62.300 -0.224 0.000 0.955 110 V CB 1.351 33.130 31.823 -0.072 0.000 0.988 110 V HN 1.165 nan 8.190 nan 0.000 0.471 111 G N 3.132 111.862 108.800 -0.116 0.000 2.411 111 G HA2 0.164 4.125 3.960 0.001 0.000 0.213 111 G HA3 0.164 4.125 3.960 0.001 0.000 0.213 111 G C 0.516 175.606 174.900 0.318 0.000 1.166 111 G CA 0.840 46.103 45.100 0.270 0.000 0.802 111 G HN 0.709 nan 8.290 nan 0.000 0.533 112 S N -1.373 114.498 115.700 0.285 0.000 2.580 112 S HA 0.514 4.984 4.470 0.001 0.000 0.281 112 S C -1.581 173.139 174.600 0.199 0.000 1.129 112 S CA -0.754 57.595 58.200 0.249 0.000 0.862 112 S CB 1.420 64.798 63.200 0.296 0.000 1.090 112 S HN 0.628 nan 8.310 nan 0.000 0.451 113 K N 1.916 122.414 120.400 0.163 0.000 2.508 113 K HA 0.825 5.145 4.320 0.001 0.000 0.260 113 K C -1.461 175.249 176.600 0.184 0.000 0.949 113 K CA -0.883 55.455 56.287 0.086 0.000 0.834 113 K CB 1.537 34.044 32.500 0.012 0.000 1.365 113 K HN 0.552 nan 8.250 nan 0.000 0.437 114 F N -1.196 118.786 119.950 0.053 0.000 2.626 114 F HA 0.783 5.310 4.527 0.001 0.000 0.311 114 F C 0.134 175.959 175.800 0.041 0.000 1.088 114 F CA -0.106 57.919 58.000 0.042 0.000 0.949 114 F CB 1.374 40.395 39.000 0.035 0.000 1.322 114 F HN 0.981 nan 8.300 nan 0.000 0.461 115 G N 1.230 110.157 108.800 0.211 0.000 2.741 115 G HA2 0.072 4.033 3.960 0.001 0.000 0.222 115 G HA3 0.072 4.033 3.960 0.001 0.000 0.222 115 G C 0.325 175.249 174.900 0.039 0.000 1.364 115 G CA 0.404 45.570 45.100 0.109 0.000 0.866 115 G HN 1.853 nan 8.290 nan 0.000 0.555 116 T N -3.459 111.115 114.554 0.033 0.000 2.999 116 T HA 0.557 4.908 4.350 0.001 0.000 0.247 116 T C 2.628 177.342 174.700 0.023 0.000 1.012 116 T CA 1.752 63.868 62.100 0.027 0.000 1.048 116 T CB -0.117 68.771 68.868 0.034 0.000 1.020 116 T HN 2.100 nan 8.240 nan 0.000 0.478 117 A N 1.963 124.807 122.820 0.039 0.000 1.927 117 A HA 0.163 4.484 4.320 0.001 0.000 0.220 117 A C 1.071 178.689 177.584 0.056 0.000 1.185 117 A CA 0.973 53.059 52.037 0.081 0.000 0.639 117 A CB -0.876 18.222 19.000 0.165 0.000 0.820 117 A HN 0.677 nan 8.150 nan 0.000 0.451 118 I N -0.342 120.242 120.570 0.024 0.000 2.339 118 I HA 0.407 4.577 4.170 0.001 0.000 0.290 118 I C 0.159 176.274 176.117 -0.004 0.000 0.994 118 I CA -0.130 61.166 61.300 -0.008 0.000 1.191 118 I CB 1.791 39.771 38.000 -0.033 0.000 1.343 118 I HN 0.141 nan 8.210 nan 0.000 0.458 119 S N 5.018 120.732 115.700 0.024 0.000 2.671 119 S HA 0.493 4.964 4.470 0.001 0.000 0.299 119 S C -1.084 173.582 174.600 0.111 0.000 1.116 119 S CA -0.593 57.633 58.200 0.043 0.000 0.912 119 S CB 1.925 65.134 63.200 0.014 0.000 1.130 119 S HN 0.649 nan 8.310 nan 0.000 0.501 120 Q N 2.156 121.998 119.800 0.071 0.000 2.331 120 Q HA 0.426 4.766 4.340 0.001 0.000 0.267 120 Q C -0.014 175.920 176.000 -0.110 0.000 1.006 120 Q CA -0.639 55.149 55.803 -0.025 0.000 0.818 120 Q CB 1.666 30.379 28.738 -0.042 0.000 1.276 120 Q HN 0.737 nan 8.270 nan 0.000 0.450 121 L N 4.161 125.284 121.223 -0.168 0.000 2.034 121 L HA 0.128 4.468 4.340 0.001 0.000 0.203 121 L C -0.131 176.647 176.870 -0.153 0.000 1.074 121 L CA 1.969 56.730 54.840 -0.132 0.000 0.748 121 L CB 0.172 42.163 42.059 -0.114 0.000 0.905 121 L HN 0.871 nan 8.230 nan 0.000 0.439 122 D N -2.903 117.365 120.400 -0.220 0.000 2.798 122 D HA 0.371 5.012 4.640 0.001 0.000 0.308 122 D C 0.817 176.948 176.300 -0.281 0.000 1.187 122 D CA -0.026 53.856 54.000 -0.197 0.000 1.033 122 D CB 0.409 41.125 40.800 -0.141 0.000 1.445 122 D HN 0.016 nan 8.370 nan 0.000 0.550 123 A N -0.306 122.397 122.820 -0.196 0.000 1.978 123 A HA -0.188 4.133 4.320 0.001 0.000 0.220 123 A C 1.399 178.877 177.584 -0.177 0.000 1.170 123 A CA 1.970 53.908 52.037 -0.166 0.000 0.636 123 A CB -0.779 18.155 19.000 -0.109 0.000 0.810 123 A HN 0.560 nan 8.150 nan 0.000 0.448 124 D N -0.834 119.460 120.400 -0.176 0.000 2.183 124 D HA 0.019 4.660 4.640 0.001 0.000 0.205 124 D C 0.239 176.447 176.300 -0.153 0.000 0.962 124 D CA 1.247 55.180 54.000 -0.111 0.000 0.849 124 D CB -0.075 40.676 40.800 -0.080 0.000 0.978 124 D HN 0.391 nan 8.370 nan 0.000 0.488 125 T N 0.271 114.644 114.554 -0.303 0.000 2.856 125 T HA 0.529 4.879 4.350 0.001 0.000 0.283 125 T C -0.372 174.025 174.700 -0.505 0.000 1.008 125 T CA -0.623 61.325 62.100 -0.254 0.000 0.997 125 T CB 1.518 70.304 68.868 -0.136 0.000 0.992 125 T HN -0.222 nan 8.240 nan 0.000 0.454 126 F N 0.713 120.643 119.950 -0.033 0.000 2.522 126 F HA 0.690 5.217 4.527 0.001 0.000 0.324 126 F C -0.220 175.532 175.800 -0.081 0.000 1.077 126 F CA -1.125 56.835 58.000 -0.067 0.000 0.944 126 F CB 1.833 40.774 39.000 -0.097 0.000 1.175 126 F HN 0.200 nan 8.300 nan 0.000 0.468 127 V N 3.927 123.899 119.914 0.097 0.000 2.487 127 V HA 0.441 4.562 4.120 0.001 0.000 0.298 127 V C -0.378 175.693 176.094 -0.038 0.000 1.028 127 V CA -0.702 61.601 62.300 0.004 0.000 0.860 127 V CB 1.900 33.716 31.823 -0.012 0.000 0.991 127 V HN 0.536 nan 8.190 nan 0.000 0.427 128 I N 4.308 124.816 120.570 -0.103 0.000 2.354 128 I HA 0.301 4.472 4.170 0.001 0.000 0.286 128 I C 0.729 176.781 176.117 -0.108 0.000 1.007 128 I CA -0.075 61.116 61.300 -0.182 0.000 1.167 128 I CB 2.022 39.760 38.000 -0.436 0.000 1.320 128 I HN 0.720 nan 8.210 nan 0.000 0.458 129 S N 3.351 119.025 115.700 -0.044 0.000 2.602 129 S HA 0.379 4.850 4.470 0.001 0.000 0.240 129 S C 0.144 174.756 174.600 0.019 0.000 0.992 129 S CA -0.506 57.687 58.200 -0.013 0.000 0.971 129 S CB -0.033 63.165 63.200 -0.003 0.000 0.855 129 S HN 0.623 nan 8.310 nan 0.000 0.481 130 E N 1.644 121.875 120.200 0.052 0.000 2.340 130 E HA 0.393 4.743 4.350 0.001 0.000 0.273 130 E C -0.846 175.841 176.600 0.145 0.000 0.891 130 E CA -0.828 55.634 56.400 0.104 0.000 0.757 130 E CB 2.028 31.816 29.700 0.147 0.000 1.231 130 E HN 0.382 nan 8.360 nan 0.000 0.439 131 T N -0.621 113.990 114.554 0.096 0.000 2.868 131 T HA 0.689 5.040 4.350 0.001 0.000 0.292 131 T C 0.615 175.387 174.700 0.120 0.000 1.028 131 T CA 0.034 62.183 62.100 0.081 0.000 1.059 131 T CB 1.238 70.112 68.868 0.009 0.000 0.991 131 T HN 0.782 nan 8.240 nan 0.000 0.531 132 G N 0.323 109.151 108.800 0.046 0.000 2.361 132 G HA2 0.299 4.260 3.960 0.001 0.000 0.331 132 G HA3 0.299 4.260 3.960 0.001 0.000 0.331 132 G C -1.433 173.385 174.900 -0.138 0.000 1.324 132 G CA -1.267 43.785 45.100 -0.079 0.000 0.984 132 G HN 0.645 nan 8.290 nan 0.000 0.586 133 F N 0.372 120.279 119.950 -0.072 0.000 2.411 133 F HA 0.700 5.227 4.527 0.001 0.000 0.350 133 F C 0.039 175.735 175.800 -0.174 0.000 1.114 133 F CA -0.173 57.814 58.000 -0.022 0.000 1.135 133 F CB 1.183 40.161 39.000 -0.038 0.000 1.120 133 F HN 0.366 nan 8.300 nan 0.000 0.495 134 Y N 1.616 121.988 120.300 0.120 0.000 2.425 134 Y HA 0.353 4.903 4.550 0.001 0.000 0.344 134 Y C -0.160 175.764 175.900 0.041 0.000 0.969 134 Y CA -1.338 56.792 58.100 0.051 0.000 1.052 134 Y CB 1.991 40.448 38.460 -0.005 0.000 1.215 134 Y HN 0.407 nan 8.280 nan 0.000 0.451 135 K N 4.842 125.331 120.400 0.148 0.000 2.253 135 K HA 0.577 4.897 4.320 0.001 0.000 0.277 135 K C -1.384 175.250 176.600 0.058 0.000 1.053 135 K CA -0.220 56.119 56.287 0.086 0.000 0.892 135 K CB 0.363 32.892 32.500 0.049 0.000 1.102 135 K HN 0.710 nan 8.250 nan 0.000 0.469 136 I N 4.192 124.782 120.570 0.034 0.000 2.362 136 I HA 0.188 4.358 4.170 0.001 0.000 0.289 136 I C -0.113 175.996 176.117 -0.014 0.000 0.994 136 I CA -0.787 60.502 61.300 -0.018 0.000 1.158 136 I CB 1.852 39.828 38.000 -0.040 0.000 1.315 136 I HN 0.596 nan 8.210 nan 0.000 0.451 137 T N 3.228 117.765 114.554 -0.028 0.000 2.812 137 T HA 0.757 5.108 4.350 0.001 0.000 0.282 137 T C -0.602 174.093 174.700 -0.009 0.000 0.990 137 T CA -0.721 61.376 62.100 -0.005 0.000 0.960 137 T CB 1.751 70.624 68.868 0.008 0.000 0.948 137 T HN 0.201 nan 8.240 nan 0.000 0.438 138 V N 4.210 124.138 119.914 0.024 0.000 2.656 138 V HA 0.596 4.717 4.120 0.001 0.000 0.307 138 V C -0.474 175.678 176.094 0.097 0.000 1.051 138 V CA -0.929 61.411 62.300 0.066 0.000 0.893 138 V CB 1.731 33.610 31.823 0.094 0.000 0.999 138 V HN 0.940 nan 8.190 nan 0.000 0.426 139 I N 3.462 124.115 120.570 0.138 0.000 2.447 139 I HA 0.790 4.961 4.170 0.001 0.000 0.287 139 I C 0.012 176.219 176.117 0.150 0.000 1.023 139 I CA -0.516 60.858 61.300 0.122 0.000 1.083 139 I CB 1.981 40.043 38.000 0.104 0.000 1.245 139 I HN 0.722 nan 8.210 nan 0.000 0.434 140 A N 5.837 128.723 122.820 0.109 0.000 2.365 140 A HA 0.737 5.057 4.320 0.001 0.000 0.318 140 A C -0.989 176.632 177.584 0.061 0.000 1.091 140 A CA -0.731 51.360 52.037 0.090 0.000 0.763 140 A CB 1.095 20.140 19.000 0.074 0.000 1.248 140 A HN 0.678 nan 8.150 nan 0.000 0.442 141 N N 2.052 120.782 118.700 0.050 0.000 2.479 141 N HA 0.380 5.121 4.740 0.001 0.000 0.261 141 N C -0.522 175.003 175.510 0.024 0.000 0.979 141 N CA -0.154 52.918 53.050 0.036 0.000 0.930 141 N CB 1.925 40.434 38.487 0.037 0.000 1.172 141 N HN 0.781 nan 8.380 nan 0.000 0.499 142 T N -1.095 113.471 114.554 0.020 0.000 2.913 142 T HA 0.678 5.029 4.350 0.001 0.000 0.287 142 T C 0.562 175.268 174.700 0.011 0.000 1.008 142 T CA -0.854 61.254 62.100 0.013 0.000 1.067 142 T CB 1.622 70.498 68.868 0.013 0.000 0.996 142 T HN 0.397 nan 8.240 nan 0.000 0.513 143 A N 1.763 124.587 122.820 0.007 0.000 2.304 143 A HA 0.527 4.848 4.320 0.001 0.000 0.271 143 A C 1.507 179.094 177.584 0.005 0.000 1.091 143 A CA -0.630 51.410 52.037 0.006 0.000 0.812 143 A CB -0.115 18.887 19.000 0.003 0.000 1.056 143 A HN 0.932 nan 8.150 nan 0.000 0.489 144 T N 1.341 115.898 114.554 0.005 0.000 2.951 144 T HA 0.003 4.353 4.350 0.001 0.000 0.268 144 T C 1.790 176.492 174.700 0.004 0.000 1.073 144 T CA 1.454 63.557 62.100 0.005 0.000 1.134 144 T CB -0.161 68.710 68.868 0.005 0.000 0.884 144 T HN 0.840 nan 8.240 nan 0.000 0.479 145 A N 1.228 124.049 122.820 0.003 0.000 2.206 145 A HA 0.257 4.577 4.320 0.001 0.000 0.211 145 A C 1.525 179.110 177.584 0.001 0.000 1.158 145 A CA 0.055 52.093 52.037 0.002 0.000 0.761 145 A CB -0.316 18.684 19.000 0.001 0.000 0.801 145 A HN 0.380 nan 8.150 nan 0.000 0.473 146 S N -0.020 115.681 115.700 0.002 0.000 2.584 146 S HA 0.344 4.815 4.470 0.001 0.000 0.270 146 S C 0.525 175.127 174.600 0.002 0.000 1.346 146 S CA -0.036 58.164 58.200 0.001 0.000 1.018 146 S CB 0.373 63.574 63.200 0.002 0.000 0.899 146 S HN 0.864 nan 8.310 nan 0.000 0.542 147 V N 3.228 123.143 119.914 0.001 0.000 3.133 147 V HA 0.414 4.535 4.120 0.001 0.000 0.305 147 V C 0.228 176.324 176.094 0.004 0.000 1.084 147 V CA -0.771 61.530 62.300 0.002 0.000 1.089 147 V CB 0.133 31.956 31.823 0.001 0.000 1.073 147 V HN 0.774 nan 8.190 nan 0.000 0.477 148 L N 3.428 124.654 121.223 0.004 0.000 2.462 148 L HA 0.575 4.916 4.340 0.001 0.000 0.283 148 L C 0.852 177.726 176.870 0.006 0.000 1.166 148 L CA 0.585 55.429 54.840 0.006 0.000 0.964 148 L CB -0.707 41.356 42.059 0.006 0.000 1.294 148 L HN 1.018 nan 8.230 nan 0.000 0.449 149 G N 1.204 110.008 108.800 0.007 0.000 3.042 149 G HA2 0.817 4.777 3.960 0.001 0.000 0.278 149 G HA3 0.817 4.777 3.960 0.001 0.000 0.278 149 G C -0.710 174.197 174.900 0.012 0.000 1.371 149 G CA -0.287 44.818 45.100 0.008 0.000 1.009 149 G HN 0.542 nan 8.290 nan 0.000 0.523 150 G N -1.781 107.027 108.800 0.014 0.000 2.949 150 G HA2 0.677 4.638 3.960 0.001 0.000 0.285 150 G HA3 0.677 4.638 3.960 0.001 0.000 0.285 150 G C -1.454 173.460 174.900 0.023 0.000 1.395 150 G CA -0.768 44.343 45.100 0.019 0.000 0.901 150 G HN 0.634 nan 8.290 nan 0.000 0.519 151 L N -0.939 120.302 121.223 0.031 0.000 2.359 151 L HA 0.845 5.185 4.340 0.001 0.000 0.256 151 L C -0.344 176.552 176.870 0.042 0.000 1.026 151 L CA -0.853 54.011 54.840 0.040 0.000 0.828 151 L CB 2.698 44.789 42.059 0.054 0.000 1.406 151 L HN 0.692 nan 8.230 nan 0.000 0.413 152 T N 0.630 115.214 114.554 0.050 0.000 2.885 152 T HA 0.578 4.929 4.350 0.001 0.000 0.322 152 T C -1.363 173.372 174.700 0.057 0.000 1.387 152 T CA -0.414 61.714 62.100 0.047 0.000 1.041 152 T CB 1.229 70.118 68.868 0.035 0.000 1.287 152 T HN 0.356 nan 8.240 nan 0.000 0.491 153 I N 3.366 123.966 120.570 0.050 0.000 2.395 153 I HA 0.408 4.578 4.170 0.001 0.000 0.289 153 I C 0.324 176.463 176.117 0.037 0.000 1.023 153 I CA -0.396 60.933 61.300 0.049 0.000 1.350 153 I CB 1.232 39.251 38.000 0.032 0.000 1.409 153 I HN 0.478 nan 8.210 nan 0.000 0.507 154 Q N 5.474 125.298 119.800 0.040 0.000 2.464 154 Q HA 0.351 4.692 4.340 0.001 0.000 0.256 154 Q C -1.171 174.839 176.000 0.016 0.000 1.020 154 Q CA -0.551 55.268 55.803 0.028 0.000 0.716 154 Q CB 2.420 31.177 28.738 0.032 0.000 1.230 154 Q HN 0.475 nan 8.270 nan 0.000 0.494 155 V N 3.795 123.709 119.914 -0.000 0.000 2.470 155 V HA -0.001 4.120 4.120 0.001 0.000 0.276 155 V C 0.772 176.856 176.094 -0.017 0.000 1.040 155 V CA -0.082 62.207 62.300 -0.019 0.000 1.008 155 V CB 0.591 32.392 31.823 -0.036 0.000 0.990 155 V HN 0.870 nan 8.190 nan 0.000 0.477 156 N N 4.072 122.761 118.700 -0.019 0.000 2.693 156 N HA -0.233 4.508 4.740 0.001 0.000 0.249 156 N C 1.130 176.635 175.510 -0.008 0.000 1.119 156 N CA 1.438 54.478 53.050 -0.017 0.000 0.717 156 N CB -1.067 37.406 38.487 -0.024 0.000 1.071 156 N HN 1.456 nan 8.380 nan 0.000 0.555 157 G N -2.533 106.266 108.800 -0.001 0.000 2.143 157 G HA2 -0.288 3.672 3.960 0.001 0.000 0.249 157 G HA3 -0.288 3.672 3.960 0.001 0.000 0.249 157 G C -0.105 174.797 174.900 0.004 0.000 0.981 157 G CA 0.317 45.419 45.100 0.004 0.000 0.665 157 G HN 0.492 nan 8.290 nan 0.000 0.528 158 V N 0.762 120.678 119.914 0.003 0.000 2.448 158 V HA 0.503 4.624 4.120 0.001 0.000 0.295 158 V C -2.050 174.049 176.094 0.008 0.000 1.025 158 V CA -2.091 60.211 62.300 0.004 0.000 0.859 158 V CB 2.038 33.861 31.823 -0.000 0.000 0.988 158 V HN 0.056 nan 8.190 nan 0.000 0.431 159 P HA 0.062 nan 4.420 nan 0.000 0.261 159 P C -0.132 177.177 177.300 0.015 0.000 1.203 159 P CA 0.083 63.193 63.100 0.016 0.000 0.767 159 P CB 0.302 32.012 31.700 0.016 0.000 0.785 160 V N 7.541 127.465 119.914 0.017 0.000 2.509 160 V HA -0.016 4.105 4.120 0.001 0.000 0.297 160 V C -1.505 174.601 176.094 0.021 0.000 1.014 160 V CA -0.892 61.419 62.300 0.018 0.000 1.127 160 V CB -0.612 31.223 31.823 0.020 0.000 0.925 160 V HN 0.560 nan 8.190 nan 0.000 0.480 161 P HA 0.082 nan 4.420 nan 0.000 0.261 161 P C 0.776 178.090 177.300 0.023 0.000 1.183 161 P CA 1.201 64.313 63.100 0.021 0.000 0.761 161 P CB 0.491 32.204 31.700 0.021 0.000 0.785 162 G N 2.907 111.720 108.800 0.021 0.000 2.171 162 G HA2 -0.223 3.737 3.960 0.001 0.000 0.238 162 G HA3 -0.223 3.737 3.960 0.001 0.000 0.238 162 G C 0.490 175.404 174.900 0.024 0.000 1.039 162 G CA 0.396 45.509 45.100 0.022 0.000 0.759 162 G HN 0.691 nan 8.290 nan 0.000 0.501 163 T N -2.962 111.607 114.554 0.025 0.000 3.003 163 T HA 0.468 4.818 4.350 0.001 0.000 0.261 163 T C 1.488 176.206 174.700 0.029 0.000 1.003 163 T CA 0.940 63.056 62.100 0.028 0.000 0.917 163 T CB 0.934 69.821 68.868 0.030 0.000 1.084 163 T HN 1.446 nan 8.240 nan 0.000 0.522 164 G N 1.736 110.551 108.800 0.025 0.000 2.563 164 G HA2 0.395 4.356 3.960 0.001 0.000 0.295 164 G HA3 0.395 4.356 3.960 0.001 0.000 0.295 164 G C -0.408 174.506 174.900 0.023 0.000 0.874 164 G CA -0.385 44.729 45.100 0.024 0.000 1.642 164 G HN 0.377 nan 8.290 nan 0.000 0.483 165 S N 1.540 117.256 115.700 0.027 0.000 2.520 165 S HA 0.431 4.902 4.470 0.001 0.000 0.324 165 S C 0.380 174.995 174.600 0.024 0.000 1.069 165 S CA -0.545 57.671 58.200 0.026 0.000 1.121 165 S CB 1.339 64.558 63.200 0.031 0.000 0.971 165 S HN 0.514 nan 8.310 nan 0.000 0.463 166 S N 2.547 118.259 115.700 0.020 0.000 2.601 166 S HA 0.405 4.875 4.470 0.001 0.000 0.271 166 S C -0.108 174.502 174.600 0.017 0.000 1.305 166 S CA -0.641 57.570 58.200 0.017 0.000 1.022 166 S CB 0.606 63.814 63.200 0.014 0.000 0.940 166 S HN 0.604 nan 8.310 nan 0.000 0.525 167 L N 3.089 124.321 121.223 0.016 0.000 2.305 167 L HA 0.439 4.779 4.340 0.001 0.000 0.281 167 L C 0.118 176.995 176.870 0.012 0.000 1.085 167 L CA 0.548 55.397 54.840 0.015 0.000 0.813 167 L CB 0.199 42.267 42.059 0.014 0.000 1.157 167 L HN 0.751 nan 8.230 nan 0.000 0.436 168 I N 1.434 122.011 120.570 0.012 0.000 3.345 168 I HA 0.145 4.315 4.170 0.001 0.000 0.258 168 I C 0.671 176.793 176.117 0.009 0.000 1.134 168 I CA 0.167 61.473 61.300 0.010 0.000 1.457 168 I CB 0.166 38.172 38.000 0.010 0.000 1.425 168 I HN 0.616 nan 8.210 nan 0.000 0.461 169 S N 3.200 118.906 115.700 0.010 0.000 2.448 169 S HA 0.329 4.800 4.470 0.001 0.000 0.279 169 S C 0.111 174.717 174.600 0.009 0.000 1.195 169 S CA -0.693 57.513 58.200 0.009 0.000 1.051 169 S CB -0.016 63.190 63.200 0.009 0.000 0.948 169 S HN 0.236 nan 8.310 nan 0.000 0.493 170 L N 4.067 125.295 121.223 0.008 0.000 2.505 170 L HA 0.630 4.971 4.340 0.001 0.000 0.279 170 L C 1.076 177.951 176.870 0.008 0.000 1.211 170 L CA 0.031 54.875 54.840 0.007 0.000 1.059 170 L CB -0.805 41.257 42.059 0.006 0.000 1.340 170 L HN 0.855 nan 8.230 nan 0.000 0.447 171 G N 1.203 110.008 108.800 0.009 0.000 3.259 171 G HA2 0.029 3.990 3.960 0.001 0.000 0.217 171 G HA3 0.029 3.990 3.960 0.001 0.000 0.217 171 G C 0.311 175.218 174.900 0.012 0.000 0.993 171 G CA -0.113 44.992 45.100 0.010 0.000 0.836 171 G HN 0.922 nan 8.290 nan 0.000 0.514 172 A N 1.653 124.481 122.820 0.013 0.000 2.346 172 A HA 0.722 5.043 4.320 0.001 0.000 0.252 172 A C -1.730 175.865 177.584 0.019 0.000 1.089 172 A CA -0.624 51.422 52.037 0.015 0.000 0.797 172 A CB 0.145 19.154 19.000 0.014 0.000 1.047 172 A HN 0.205 nan 8.150 nan 0.000 0.494 173 P HA 0.388 nan 4.420 nan 0.000 0.276 173 P C -0.970 176.348 177.300 0.031 0.000 1.244 173 P CA -0.024 63.094 63.100 0.029 0.000 0.801 173 P CB 0.716 32.435 31.700 0.032 0.000 1.006 174 I N 1.372 121.965 120.570 0.038 0.000 2.354 174 I HA 0.232 4.403 4.170 0.001 0.000 0.286 174 I C -0.319 175.827 176.117 0.050 0.000 1.007 174 I CA -0.871 60.453 61.300 0.040 0.000 1.167 174 I CB 1.556 39.581 38.000 0.041 0.000 1.320 174 I HN -0.039 nan 8.210 nan 0.000 0.458 175 V N 7.678 127.618 119.914 0.043 0.000 2.357 175 V HA 0.506 4.627 4.120 0.001 0.000 0.284 175 V C -0.034 176.084 176.094 0.040 0.000 1.018 175 V CA -0.459 61.868 62.300 0.045 0.000 0.841 175 V CB 1.553 33.398 31.823 0.036 0.000 0.991 175 V HN 0.476 nan 8.190 nan 0.000 0.437 176 I N 5.319 125.917 120.570 0.046 0.000 2.465 176 I HA 0.631 4.801 4.170 0.001 0.000 0.291 176 I C -0.300 175.836 176.117 0.032 0.000 1.014 176 I CA -0.542 60.781 61.300 0.039 0.000 1.093 176 I CB 2.039 40.067 38.000 0.046 0.000 1.267 176 I HN 0.787 nan 8.210 nan 0.000 0.431 177 Q N 5.390 125.206 119.800 0.027 0.000 2.372 177 Q HA 0.940 5.280 4.340 0.001 0.000 0.273 177 Q C -1.638 174.378 176.000 0.026 0.000 1.078 177 Q CA -1.029 54.788 55.803 0.024 0.000 0.806 177 Q CB 3.112 31.862 28.738 0.021 0.000 1.332 177 Q HN 0.770 nan 8.270 nan 0.000 0.435 178 A N 2.412 125.249 122.820 0.029 0.000 2.582 178 A HA 0.597 4.917 4.320 0.001 0.000 0.297 178 A C -1.602 176.013 177.584 0.052 0.000 1.059 178 A CA -0.730 51.330 52.037 0.037 0.000 0.705 178 A CB 1.278 20.299 19.000 0.035 0.000 1.279 178 A HN 0.739 nan 8.150 nan 0.000 0.404 179 I N 1.486 122.096 120.570 0.066 0.000 2.359 179 I HA 0.578 4.748 4.170 0.001 0.000 0.294 179 I C 0.369 176.556 176.117 0.116 0.000 0.987 179 I CA -0.206 61.156 61.300 0.103 0.000 1.225 179 I CB 2.084 40.148 38.000 0.107 0.000 1.366 179 I HN 0.656 nan 8.210 nan 0.000 0.466 180 T N 5.611 120.247 114.554 0.136 0.000 2.876 180 T HA 0.255 4.605 4.350 0.001 0.000 0.289 180 T C -0.833 173.933 174.700 0.110 0.000 1.014 180 T CA -0.539 61.623 62.100 0.104 0.000 0.986 180 T CB 1.468 70.368 68.868 0.052 0.000 1.021 180 T HN 0.609 nan 8.240 nan 0.000 0.458 181 Q N 4.143 123.955 119.800 0.020 0.000 2.294 181 Q HA 0.357 4.697 4.340 0.001 0.000 0.257 181 Q C -0.626 175.301 176.000 -0.121 0.000 0.955 181 Q CA -0.683 55.006 55.803 -0.189 0.000 0.936 181 Q CB 0.472 29.016 28.738 -0.324 0.000 1.188 181 Q HN 0.529 nan 8.270 nan 0.000 0.420 182 I N 4.303 124.823 120.570 -0.083 0.000 2.315 182 I HA 0.090 4.261 4.170 0.001 0.000 0.291 182 I C 1.152 177.216 176.117 -0.087 0.000 1.006 182 I CA 0.138 61.401 61.300 -0.062 0.000 1.265 182 I CB 1.026 38.994 38.000 -0.052 0.000 1.387 182 I HN 0.776 nan 8.210 nan 0.000 0.475 183 T N -0.167 114.339 114.554 -0.081 0.000 3.004 183 T HA 0.128 4.478 4.350 0.001 0.000 0.266 183 T C 0.502 175.175 174.700 -0.045 0.000 0.986 183 T CA -0.057 62.001 62.100 -0.071 0.000 0.902 183 T CB 0.084 68.909 68.868 -0.071 0.000 1.118 183 T HN 0.554 nan 8.240 nan 0.000 0.522 184 T N 1.353 115.881 114.554 -0.044 0.000 2.985 184 T HA 0.557 4.907 4.350 0.001 0.000 0.315 184 T C -0.341 174.336 174.700 -0.038 0.000 1.001 184 T CA -0.668 61.411 62.100 -0.035 0.000 1.016 184 T CB 1.117 69.966 68.868 -0.032 0.000 0.993 184 T HN 0.301 nan 8.240 nan 0.000 0.454 185 T N 1.375 115.912 114.554 -0.028 0.000 2.845 185 T HA 0.699 5.049 4.350 0.001 0.000 0.288 185 T C -2.494 172.191 174.700 -0.025 0.000 0.980 185 T CA -1.361 60.722 62.100 -0.029 0.000 1.071 185 T CB 0.297 69.156 68.868 -0.015 0.000 0.941 185 T HN 0.442 nan 8.240 nan 0.000 0.487 186 P HA 0.500 nan 4.420 nan 0.000 0.290 186 P C -0.756 176.513 177.300 -0.052 0.000 1.276 186 P CA -0.668 62.407 63.100 -0.041 0.000 0.808 186 P CB 1.065 32.745 31.700 -0.033 0.000 0.966 187 S N 1.504 117.157 115.700 -0.079 0.000 2.541 187 S HA 0.486 4.957 4.470 0.001 0.000 0.283 187 S C -0.118 174.436 174.600 -0.077 0.000 1.196 187 S CA -0.632 57.516 58.200 -0.087 0.000 1.062 187 S CB 0.308 63.431 63.200 -0.129 0.000 1.009 187 S HN 0.264 nan 8.310 nan 0.000 0.502 188 L N 2.787 123.980 121.223 -0.050 0.000 2.287 188 L HA 0.562 4.902 4.340 0.001 0.000 0.287 188 L C -0.850 176.018 176.870 -0.003 0.000 1.022 188 L CA -0.827 54.000 54.840 -0.022 0.000 0.814 188 L CB 1.241 43.291 42.059 -0.015 0.000 1.217 188 L HN 0.281 nan 8.230 nan 0.000 0.420 189 V N 3.436 123.373 119.914 0.038 0.000 2.370 189 V HA 0.427 4.548 4.120 0.001 0.000 0.283 189 V C -0.126 176.081 176.094 0.189 0.000 1.023 189 V CA -0.432 61.910 62.300 0.071 0.000 0.857 189 V CB 1.509 33.339 31.823 0.012 0.000 0.985 189 V HN 0.888 nan 8.190 nan 0.000 0.443 190 E N 3.916 124.206 120.200 0.150 0.000 2.356 190 E HA 0.667 5.018 4.350 0.001 0.000 0.275 190 E C -1.803 174.903 176.600 0.177 0.000 0.904 190 E CA -1.006 55.518 56.400 0.207 0.000 0.757 190 E CB 2.425 32.201 29.700 0.127 0.000 1.232 190 E HN 0.230 nan 8.360 nan 0.000 0.442 191 V N 2.815 122.879 119.914 0.250 0.000 2.333 191 V HA 0.254 4.374 4.120 0.001 0.000 0.274 191 V C -0.201 175.971 176.094 0.131 0.000 1.028 191 V CA -0.675 61.746 62.300 0.202 0.000 0.851 191 V CB 0.483 32.490 31.823 0.308 0.000 1.000 191 V HN 0.615 nan 8.190 nan 0.000 0.456 192 I N 5.088 125.709 120.570 0.084 0.000 2.359 192 I HA 0.325 4.496 4.170 0.001 0.000 0.294 192 I C 0.277 176.417 176.117 0.038 0.000 0.987 192 I CA -0.537 60.794 61.300 0.051 0.000 1.225 192 I CB 1.962 39.986 38.000 0.039 0.000 1.366 192 I HN 0.253 nan 8.210 nan 0.000 0.466 193 V N 6.541 126.469 119.914 0.023 0.000 2.521 193 V HA 0.195 4.316 4.120 0.001 0.000 0.286 193 V C 0.847 176.950 176.094 0.015 0.000 1.034 193 V CA -0.042 62.268 62.300 0.016 0.000 1.045 193 V CB 0.703 32.529 31.823 0.004 0.000 0.974 193 V HN 0.978 nan 8.190 nan 0.000 0.480 194 T N 1.793 116.356 114.554 0.016 0.000 2.905 194 T HA 0.889 5.240 4.350 0.001 0.000 0.283 194 T C 0.391 175.097 174.700 0.011 0.000 1.031 194 T CA 0.024 62.132 62.100 0.013 0.000 1.002 194 T CB 1.683 70.560 68.868 0.016 0.000 1.200 194 T HN 1.713 nan 8.240 nan 0.000 0.560 195 G N 0.090 108.895 108.800 0.009 0.000 2.593 195 G HA2 -0.172 3.789 3.960 0.001 0.000 0.237 195 G HA3 -0.172 3.789 3.960 0.001 0.000 0.237 195 G C 0.097 175.000 174.900 0.005 0.000 1.312 195 G CA -0.194 44.910 45.100 0.007 0.000 0.896 195 G HN 1.063 nan 8.290 nan 0.000 0.574 196 L N 2.686 123.911 121.223 0.004 0.000 2.801 196 L HA 0.446 4.786 4.340 0.001 0.000 0.250 196 L C 1.708 178.579 176.870 0.001 0.000 1.222 196 L CA 0.785 55.627 54.840 0.002 0.000 1.054 196 L CB -1.404 40.657 42.059 0.002 0.000 1.330 196 L HN 1.973 nan 8.230 nan 0.000 0.426 197 G N -0.040 108.761 108.800 0.001 0.000 2.828 197 G HA2 -0.159 3.801 3.960 0.001 0.000 0.463 197 G HA3 -0.159 3.801 3.960 0.001 0.000 0.463 197 G C -1.296 173.604 174.900 -0.000 0.000 1.394 197 G CA -0.515 44.585 45.100 -0.001 0.000 0.862 197 G HN 0.089 nan 8.290 nan 0.000 0.540 198 L N -0.798 120.423 121.223 -0.003 0.000 2.479 198 L HA 0.870 5.211 4.340 0.001 0.000 0.255 198 L C -0.099 176.767 176.870 -0.007 0.000 1.026 198 L CA -0.040 54.798 54.840 -0.003 0.000 0.842 198 L CB 2.247 44.306 42.059 -0.000 0.000 1.444 198 L HN 1.429 nan 8.230 nan 0.000 0.409 199 S N 1.570 117.267 115.700 -0.005 0.000 2.647 199 S HA 0.752 5.223 4.470 0.001 0.000 0.300 199 S C -0.859 173.737 174.600 -0.006 0.000 1.129 199 S CA -0.570 57.625 58.200 -0.008 0.000 1.029 199 S CB 0.493 63.690 63.200 -0.005 0.000 1.007 199 S HN 0.538 nan 8.310 nan 0.000 0.484 200 L N 3.021 124.237 121.223 -0.012 0.000 2.448 200 L HA 0.718 5.058 4.340 0.001 0.000 0.258 200 L C 0.822 177.690 176.870 -0.003 0.000 1.104 200 L CA -0.994 53.841 54.840 -0.008 0.000 0.800 200 L CB 0.652 42.699 42.059 -0.021 0.000 1.241 200 L HN 0.711 nan 8.230 nan 0.000 0.472 201 A N 0.754 123.577 122.820 0.004 0.000 2.340 201 A HA 0.531 4.851 4.320 0.001 0.000 0.268 201 A C -0.396 177.193 177.584 0.009 0.000 1.100 201 A CA -0.501 51.540 52.037 0.008 0.000 0.803 201 A CB 0.266 19.274 19.000 0.013 0.000 1.043 201 A HN 0.551 nan 8.150 nan 0.000 0.488 202 L N 1.865 123.094 121.223 0.009 0.000 2.456 202 L HA 0.402 4.742 4.340 0.001 0.000 0.272 202 L C 1.702 178.583 176.870 0.018 0.000 1.189 202 L CA 1.451 56.298 54.840 0.011 0.000 0.846 202 L CB 0.236 42.300 42.059 0.009 0.000 1.111 202 L HN 1.260 nan 8.230 nan 0.000 0.475 203 G N 2.076 110.891 108.800 0.026 0.000 4.430 203 G HA2 -0.366 3.594 3.960 0.001 0.000 0.332 203 G HA3 -0.366 3.594 3.960 0.001 0.000 0.332 203 G C 0.546 175.471 174.900 0.042 0.000 1.338 203 G CA 0.359 45.480 45.100 0.034 0.000 1.024 203 G HN 0.559 nan 8.290 nan 0.000 0.750 204 T N 2.408 116.981 114.554 0.032 0.000 3.826 204 T HA 0.467 4.817 4.350 0.001 0.000 0.239 204 T C 1.386 176.112 174.700 0.044 0.000 1.007 204 T CA 0.859 62.981 62.100 0.036 0.000 1.171 204 T CB 0.421 69.305 68.868 0.025 0.000 1.153 204 T HN 0.501 nan 8.240 nan 0.000 0.854 205 S N 1.262 116.998 115.700 0.060 0.000 2.433 205 S HA 0.596 5.066 4.470 0.001 0.000 0.216 205 S C 0.993 175.622 174.600 0.048 0.000 1.031 205 S CA 0.036 58.259 58.200 0.038 0.000 0.931 205 S CB 0.241 63.454 63.200 0.021 0.000 0.875 205 S HN 0.853 nan 8.310 nan 0.000 0.553 206 A N 0.763 123.646 122.820 0.104 0.000 2.566 206 A HA 0.701 5.021 4.320 0.001 0.000 0.290 206 A C -1.387 176.436 177.584 0.398 0.000 1.071 206 A CA -0.373 51.775 52.037 0.185 0.000 0.658 206 A CB 0.893 19.918 19.000 0.042 0.000 1.285 206 A HN 0.700 nan 8.150 nan 0.000 0.427 207 S N -0.259 115.751 115.700 0.516 0.000 2.533 207 S HA 0.767 5.238 4.470 0.001 0.000 0.271 207 S C -1.067 173.695 174.600 0.271 0.000 1.143 207 S CA -0.430 58.059 58.200 0.481 0.000 0.891 207 S CB 1.265 64.702 63.200 0.396 0.000 1.105 207 S HN 1.853 nan 8.310 nan 0.000 0.468 208 I N 2.228 122.733 120.570 -0.107 0.000 2.686 208 I HA 0.641 4.812 4.170 0.001 0.000 0.295 208 I C -1.848 174.135 176.117 -0.223 0.000 1.114 208 I CA -1.469 59.603 61.300 -0.380 0.000 1.038 208 I CB 1.572 38.911 38.000 -1.103 0.000 1.238 208 I HN 0.836 nan 8.210 nan 0.000 0.420 209 I N 8.048 128.530 120.570 -0.146 0.000 2.439 209 I HA 0.409 4.580 4.170 0.001 0.000 0.285 209 I C -0.868 175.155 176.117 -0.156 0.000 1.021 209 I CA -0.467 60.782 61.300 -0.084 0.000 1.091 209 I CB 1.830 39.849 38.000 0.033 0.000 1.242 209 I HN 0.380 nan 8.210 nan 0.000 0.439 210 I N 6.856 127.297 120.570 -0.216 0.000 2.339 210 I HA 0.323 4.493 4.170 0.001 0.000 0.290 210 I C -0.252 175.829 176.117 -0.060 0.000 0.994 210 I CA -0.338 60.873 61.300 -0.148 0.000 1.191 210 I CB 1.281 39.140 38.000 -0.236 0.000 1.343 210 I HN 0.594 nan 8.210 nan 0.000 0.458 211 E N 5.685 125.901 120.200 0.026 0.000 2.272 211 E HA 0.413 4.763 4.350 0.001 0.000 0.269 211 E C -1.187 175.427 176.600 0.022 0.000 0.877 211 E CA -1.207 55.200 56.400 0.011 0.000 0.755 211 E CB 2.312 32.025 29.700 0.023 0.000 1.192 211 E HN 0.359 nan 8.360 nan 0.000 0.422 212 K N 2.321 122.662 120.400 -0.099 0.000 2.312 212 K HA 0.143 4.463 4.320 0.001 0.000 0.287 212 K C 0.524 177.000 176.600 -0.207 0.000 1.062 212 K CA -0.208 55.822 56.287 -0.427 0.000 0.934 212 K CB 1.011 33.219 32.500 -0.487 0.000 1.027 212 K HN 0.584 nan 8.250 nan 0.000 0.478 213 V N 0.682 120.479 119.914 -0.195 0.000 3.635 213 V HA 0.497 4.618 4.120 0.001 0.000 0.266 213 V C 0.204 176.262 176.094 -0.059 0.000 1.316 213 V CA 0.354 62.611 62.300 -0.073 0.000 1.060 213 V CB 0.088 31.891 31.823 -0.033 0.000 0.820 213 V HN 0.658 nan 8.190 nan 0.000 0.447 214 A N -0.128 122.667 122.820 -0.043 0.000 2.601 214 A HA 0.797 5.118 4.320 0.001 0.000 0.291 214 A C -1.493 176.165 177.584 0.123 0.000 1.075 214 A CA -0.530 51.522 52.037 0.025 0.000 0.671 214 A CB 1.417 20.383 19.000 -0.056 0.000 1.277 214 A HN 0.141 nan 8.150 nan 0.000 0.417 215 L N 0.000 121.301 121.223 0.131 0.000 2.949 215 L HA 0.000 4.340 4.340 0.001 0.000 0.249 215 L CA 0.000 54.915 54.840 0.125 0.000 0.813 215 L CB 0.000 42.099 42.059 0.066 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502