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 2jhu_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.596 177.584 0.019 0.000 1.274 65 A CA 0.000 52.048 52.037 0.019 0.000 0.836 65 A CB 0.000 19.009 19.000 0.015 0.000 0.831 66 M N 0.387 119.999 119.600 0.020 0.000 5.186 66 M HA 0.213 4.693 4.480 0.000 0.000 0.641 66 M C -1.729 174.584 176.300 0.021 0.000 2.224 66 M CA 0.146 55.459 55.300 0.021 0.000 0.439 66 M CB -0.662 31.948 32.600 0.016 0.000 1.561 66 M HN 0.310 nan 8.290 nan 0.000 0.684 67 V N 3.871 123.798 119.914 0.023 0.000 2.294 67 V HA 0.491 4.612 4.120 0.000 0.000 0.272 67 V C -1.964 174.153 176.094 0.037 0.000 1.027 67 V CA -0.855 61.460 62.300 0.025 0.000 0.823 67 V CB 0.877 32.711 31.823 0.019 0.000 1.030 67 V HN 0.292 nan 8.190 nan 0.000 0.457 68 P HA 0.199 nan 4.420 nan 0.000 0.270 68 P C 0.863 178.204 177.300 0.069 0.000 1.223 68 P CA -0.252 62.887 63.100 0.064 0.000 0.785 68 P CB 0.719 32.465 31.700 0.077 0.000 0.923 69 N N 0.466 119.217 118.700 0.085 0.000 2.084 69 N HA -0.083 4.657 4.740 0.000 0.000 0.190 69 N C -0.177 175.383 175.510 0.082 0.000 1.030 69 N CA 1.092 54.195 53.050 0.088 0.000 0.849 69 N CB -0.046 38.503 38.487 0.103 0.000 1.012 69 N HN 0.140 nan 8.380 nan 0.000 0.423 70 V N 0.856 120.813 119.914 0.071 0.000 2.448 70 V HA 0.457 4.577 4.120 0.000 0.000 0.295 70 V C -0.753 175.363 176.094 0.037 0.000 1.025 70 V CA -0.843 61.459 62.300 0.003 0.000 0.859 70 V CB 1.873 33.511 31.823 -0.308 0.000 0.988 70 V HN -0.137 nan 8.190 nan 0.000 0.431 71 V N 5.385 125.318 119.914 0.031 0.000 2.443 71 V HA 0.378 4.498 4.120 0.000 0.000 0.293 71 V C -0.205 175.870 176.094 -0.031 0.000 1.021 71 V CA -0.686 61.622 62.300 0.013 0.000 0.848 71 V CB 2.014 33.839 31.823 0.004 0.000 0.998 71 V HN 0.604 nan 8.190 nan 0.000 0.424 72 V N 4.728 124.596 119.914 -0.077 0.000 2.455 72 V HA 0.226 4.346 4.120 0.000 0.000 0.273 72 V C 1.383 177.357 176.094 -0.199 0.000 1.045 72 V CA 0.680 62.859 62.300 -0.201 0.000 0.976 72 V CB 1.150 32.808 31.823 -0.275 0.000 0.993 72 V HN 1.081 nan 8.190 nan 0.000 0.475 73 T N 0.833 115.270 114.554 -0.194 0.000 2.990 73 T HA 0.418 4.768 4.350 0.000 0.000 0.249 73 T C 0.689 175.263 174.700 -0.209 0.000 1.039 73 T CA 0.477 62.475 62.100 -0.170 0.000 1.036 73 T CB 0.643 69.433 68.868 -0.131 0.000 0.994 73 T HN 0.964 nan 8.240 nan 0.000 0.489 74 G N 0.610 109.252 108.800 -0.263 0.000 2.703 74 G HA2 0.574 4.534 3.960 0.000 0.000 0.294 74 G HA3 0.574 4.534 3.960 0.000 0.000 0.294 74 G C -2.316 172.406 174.900 -0.297 0.000 1.451 74 G CA -0.918 44.021 45.100 -0.267 0.000 0.869 74 G HN 0.465 nan 8.290 nan 0.000 0.516 75 L N 0.626 121.662 121.223 -0.311 0.000 2.365 75 L HA 0.910 5.250 4.340 0.000 0.000 0.273 75 L C -0.624 176.087 176.870 -0.265 0.000 1.000 75 L CA -0.408 54.276 54.840 -0.260 0.000 0.819 75 L CB 2.365 44.265 42.059 -0.265 0.000 1.284 75 L HN 0.565 nan 8.230 nan 0.000 0.418 76 T N 5.202 119.608 114.554 -0.246 0.000 2.886 76 T HA 0.458 4.808 4.350 0.000 0.000 0.292 76 T C -0.576 173.963 174.700 -0.269 0.000 1.012 76 T CA -0.470 61.465 62.100 -0.276 0.000 0.982 76 T CB 1.558 70.305 68.868 -0.201 0.000 1.018 76 T HN 0.414 nan 8.240 nan 0.000 0.451 77 L N 2.937 123.931 121.223 -0.382 0.000 2.278 77 L HA 0.426 4.766 4.340 0.000 0.000 0.287 77 L C -0.146 176.643 176.870 -0.135 0.000 1.072 77 L CA -0.908 53.806 54.840 -0.211 0.000 0.819 77 L CB 0.758 42.609 42.059 -0.345 0.000 1.176 77 L HN 0.369 nan 8.230 nan 0.000 0.435 78 V N 3.268 123.167 119.914 -0.025 0.000 2.389 78 V HA 0.138 4.258 4.120 0.000 0.000 0.264 78 V C 0.054 176.174 176.094 0.043 0.000 1.049 78 V CA -0.229 62.054 62.300 -0.029 0.000 0.932 78 V CB 1.110 32.909 31.823 -0.040 0.000 1.011 78 V HN 0.890 nan 8.190 nan 0.000 0.475 79 C N 4.501 123.806 119.300 0.008 0.000 2.679 79 C HA 0.370 4.831 4.460 0.000 0.000 0.354 79 C C 1.675 176.661 174.990 -0.006 0.000 1.067 79 C CA -0.243 58.814 59.018 0.065 0.000 1.317 79 C CB 0.822 28.633 27.740 0.119 0.000 1.843 79 C HN 0.941 nan 8.230 nan 0.000 0.459 80 S N 2.389 118.095 115.700 0.008 0.000 2.383 80 S HA -0.150 4.320 4.470 0.000 0.000 0.229 80 S C 1.925 176.487 174.600 -0.064 0.000 1.030 80 S CA 2.049 60.233 58.200 -0.028 0.000 1.002 80 S CB 0.013 63.212 63.200 -0.001 0.000 0.829 80 S HN 0.891 nan 8.310 nan 0.000 0.467 81 S N 1.288 116.979 115.700 -0.014 0.000 2.453 81 S HA 0.263 4.733 4.470 0.000 0.000 0.231 81 S C 0.946 175.255 174.600 -0.485 0.000 1.005 81 S CA 0.351 58.522 58.200 -0.048 0.000 0.949 81 S CB -0.232 63.133 63.200 0.275 0.000 0.774 81 S HN 0.615 nan 8.310 nan 0.000 0.510 82 A N 2.865 125.315 122.820 -0.617 0.000 2.477 82 A HA 0.334 4.654 4.320 0.000 0.000 0.246 82 A C -0.791 176.335 177.584 -0.765 0.000 1.078 82 A CA -1.063 50.261 52.037 -1.188 0.000 0.770 82 A CB 0.121 18.755 19.000 -0.610 0.000 1.011 82 A HN 0.206 nan 8.150 nan 0.000 0.494 83 P HA 0.112 nan 4.420 nan 0.000 0.236 83 P C 0.634 177.784 177.300 -0.251 0.000 1.177 83 P CA 1.253 64.103 63.100 -0.416 0.000 0.773 83 P CB 0.368 31.861 31.700 -0.346 0.000 0.878 84 G N 0.549 109.207 108.800 -0.237 0.000 2.798 84 G HA2 0.565 4.525 3.960 0.000 0.000 0.286 84 G HA3 0.565 4.525 3.960 0.000 0.000 0.286 84 G C -3.056 171.767 174.900 -0.129 0.000 1.389 84 G CA -1.268 43.752 45.100 -0.134 0.000 0.894 84 G HN -0.171 nan 8.290 nan 0.000 0.488 85 P HA 0.354 nan 4.420 nan 0.000 0.272 85 P C -0.756 176.476 177.300 -0.113 0.000 1.223 85 P CA -0.169 62.871 63.100 -0.101 0.000 0.784 85 P CB 1.300 32.962 31.700 -0.063 0.000 0.923 86 L N 1.792 122.873 121.223 -0.237 0.000 2.502 86 L HA 0.369 4.709 4.340 0.000 0.000 0.249 86 L C 0.081 176.572 176.870 -0.631 0.000 1.446 86 L CA 0.006 54.512 54.840 -0.557 0.000 0.887 86 L CB 0.569 42.216 42.059 -0.686 0.000 1.126 86 L HN 0.307 nan 8.230 nan 0.000 0.509 87 E N 2.207 122.285 120.200 -0.202 0.000 2.272 87 E HA 0.605 4.955 4.350 0.000 0.000 0.269 87 E C -1.162 175.479 176.600 0.068 0.000 0.877 87 E CA -0.702 55.634 56.400 -0.107 0.000 0.755 87 E CB 3.103 32.745 29.700 -0.096 0.000 1.192 87 E HN 0.269 nan 8.360 nan 0.000 0.422 88 L N 2.203 123.386 121.223 -0.068 0.000 2.296 88 L HA 0.366 4.706 4.340 0.000 0.000 0.286 88 L C -0.321 176.437 176.870 -0.187 0.000 1.023 88 L CA -0.900 53.783 54.840 -0.261 0.000 0.812 88 L CB 1.146 42.779 42.059 -0.710 0.000 1.223 88 L HN 0.480 nan 8.230 nan 0.000 0.421 89 D N 3.861 124.233 120.400 -0.047 0.000 2.339 89 D HA 0.188 4.828 4.640 0.000 0.000 0.241 89 D C 0.508 176.834 176.300 0.042 0.000 1.183 89 D CA -0.067 53.920 54.000 -0.022 0.000 0.859 89 D CB 1.378 42.185 40.800 0.012 0.000 1.067 89 D HN 0.437 nan 8.370 nan 0.000 0.484 90 L N 3.054 124.224 121.223 -0.088 0.000 2.592 90 L HA 0.033 4.373 4.340 0.000 0.000 0.227 90 L C 2.077 178.901 176.870 -0.077 0.000 1.127 90 L CA 0.325 55.095 54.840 -0.117 0.000 0.884 90 L CB -0.047 41.758 42.059 -0.422 0.000 1.065 90 L HN 0.441 nan 8.230 nan 0.000 0.457 91 T N -3.627 110.897 114.554 -0.051 0.000 3.129 91 T HA 0.155 4.505 4.350 0.000 0.000 0.251 91 T C 1.008 175.698 174.700 -0.018 0.000 1.117 91 T CA 0.253 62.332 62.100 -0.036 0.000 1.034 91 T CB 0.092 68.938 68.868 -0.038 0.000 0.968 91 T HN 0.223 nan 8.240 nan 0.000 0.526 92 G N 0.513 109.313 108.800 -0.001 0.000 2.606 92 G HA2 0.402 4.363 3.960 0.000 0.000 0.262 92 G HA3 0.402 4.363 3.960 0.000 0.000 0.262 92 G C -1.050 173.807 174.900 -0.072 0.000 1.394 92 G CA -0.640 44.453 45.100 -0.011 0.000 1.044 92 G HN 0.262 nan 8.290 nan 0.000 0.553 93 D N 0.168 120.499 120.400 -0.114 0.000 2.359 93 D HA 0.090 4.730 4.640 0.000 0.000 0.250 93 D C 1.746 177.783 176.300 -0.439 0.000 1.264 93 D CA -0.135 53.753 54.000 -0.188 0.000 0.911 93 D CB 0.479 41.198 40.800 -0.135 0.000 1.056 93 D HN 0.185 nan 8.370 nan 0.000 0.499 94 L N 2.858 123.836 121.223 -0.410 0.000 2.191 94 L HA -0.132 4.208 4.340 0.000 0.000 0.212 94 L C 2.064 178.560 176.870 -0.623 0.000 1.103 94 L CA 0.801 55.242 54.840 -0.666 0.000 0.769 94 L CB -0.250 41.729 42.059 -0.133 0.000 0.908 94 L HN 0.398 nan 8.230 nan 0.000 0.438 95 E N 0.314 120.327 120.200 -0.312 0.000 2.204 95 E HA -0.156 4.195 4.350 0.000 0.000 0.195 95 E C 2.153 178.654 176.600 -0.166 0.000 0.990 95 E CA 1.138 57.438 56.400 -0.167 0.000 0.821 95 E CB 0.043 29.688 29.700 -0.092 0.000 0.750 95 E HN 0.268 nan 8.360 nan 0.000 0.477 96 S N -0.122 115.419 115.700 -0.265 0.000 2.423 96 S HA -0.094 4.376 4.470 0.000 0.000 0.231 96 S C 1.214 175.840 174.600 0.044 0.000 1.014 96 S CA 0.783 58.915 58.200 -0.112 0.000 0.965 96 S CB -0.366 62.778 63.200 -0.094 0.000 0.785 96 S HN 0.327 nan 8.310 nan 0.000 0.495 97 F N 1.988 121.976 119.950 0.064 0.000 2.333 97 F HA 0.042 4.569 4.527 0.000 0.000 0.300 97 F C 1.963 177.806 175.800 0.071 0.000 1.083 97 F CA 0.130 58.175 58.000 0.074 0.000 1.395 97 F CB -0.840 38.267 39.000 0.179 0.000 1.056 97 F HN 0.165 nan 8.300 nan 0.000 0.529 98 K N 0.136 120.662 120.400 0.210 0.000 2.209 98 K HA -0.101 4.219 4.320 0.000 0.000 0.204 98 K C 1.498 178.146 176.600 0.081 0.000 1.048 98 K CA 0.870 57.233 56.287 0.126 0.000 0.940 98 K CB -0.058 32.482 32.500 0.066 0.000 0.729 98 K HN 0.074 nan 8.250 nan 0.000 0.451 99 K N 0.862 121.307 120.400 0.074 0.000 2.372 99 K HA 0.131 4.451 4.320 0.000 0.000 0.200 99 K C 0.166 176.799 176.600 0.055 0.000 1.022 99 K CA 0.261 56.578 56.287 0.050 0.000 1.125 99 K CB 0.740 33.260 32.500 0.034 0.000 0.855 99 K HN 0.254 nan 8.250 nan 0.000 0.524 100 Q N -0.360 119.485 119.800 0.074 0.000 2.306 100 Q HA 0.423 4.763 4.340 0.000 0.000 0.269 100 Q C -0.793 175.210 176.000 0.004 0.000 1.053 100 Q CA -0.596 55.231 55.803 0.041 0.000 0.879 100 Q CB 2.335 31.103 28.738 0.050 0.000 1.344 100 Q HN -0.120 nan 8.270 nan 0.000 0.464 101 S N 0.043 115.721 115.700 -0.036 0.000 2.537 101 S HA 0.585 5.056 4.470 0.000 0.000 0.270 101 S C -1.736 172.849 174.600 -0.025 0.000 1.142 101 S CA -0.633 57.547 58.200 -0.034 0.000 0.870 101 S CB 0.581 63.816 63.200 0.058 0.000 1.112 101 S HN 0.376 nan 8.310 nan 0.000 0.466 102 F N 2.422 122.483 119.950 0.184 0.000 2.412 102 F HA 0.452 4.979 4.527 0.000 0.000 0.348 102 F C 0.495 176.376 175.800 0.134 0.000 1.102 102 F CA -0.781 57.307 58.000 0.148 0.000 1.196 102 F CB 0.993 40.087 39.000 0.156 0.000 1.144 102 F HN 0.199 nan 8.300 nan 0.000 0.541 103 V N 5.363 125.482 119.914 0.341 0.000 2.439 103 V HA 0.400 4.520 4.120 0.000 0.000 0.282 103 V C -0.000 176.221 176.094 0.212 0.000 1.039 103 V CA -0.679 61.756 62.300 0.225 0.000 0.913 103 V CB 1.406 33.351 31.823 0.204 0.000 0.983 103 V HN 0.503 nan 8.190 nan 0.000 0.460 104 L N 4.348 125.573 121.223 0.004 0.000 2.365 104 L HA 0.552 4.892 4.340 0.000 0.000 0.273 104 L C 0.041 176.566 176.870 -0.575 0.000 1.000 104 L CA -0.777 53.911 54.840 -0.254 0.000 0.819 104 L CB 2.052 44.004 42.059 -0.178 0.000 1.284 104 L HN 0.559 nan 8.230 nan 0.000 0.418 105 K N 2.885 122.494 120.400 -1.317 0.000 2.401 105 K HA 0.073 4.394 4.320 0.000 0.000 0.278 105 K C 0.082 176.411 176.600 -0.452 0.000 1.018 105 K CA -0.339 55.359 56.287 -0.982 0.000 0.981 105 K CB 0.681 32.321 32.500 -1.432 0.000 0.933 105 K HN 0.655 nan 8.250 nan 0.000 0.477 106 E N 2.910 122.952 120.200 -0.263 0.000 2.502 106 E HA 0.010 4.361 4.350 0.000 0.000 0.261 106 E C 0.627 177.178 176.600 -0.083 0.000 0.974 106 E CA 0.333 56.658 56.400 -0.124 0.000 0.936 106 E CB 0.238 29.895 29.700 -0.073 0.000 0.926 106 E HN 0.851 nan 8.360 nan 0.000 0.459 107 G N 1.784 110.570 108.800 -0.024 0.000 2.205 107 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 107 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 107 G C 0.401 175.329 174.900 0.047 0.000 0.980 107 G CA 0.211 45.319 45.100 0.013 0.000 0.632 107 G HN 1.208 nan 8.290 nan 0.000 0.533 108 V N -1.544 118.402 119.914 0.053 0.000 2.811 108 V HA 0.635 4.755 4.120 0.000 0.000 0.302 108 V C 0.449 176.672 176.094 0.214 0.000 1.063 108 V CA -0.687 61.695 62.300 0.136 0.000 1.088 108 V CB 1.319 33.255 31.823 0.189 0.000 0.982 108 V HN 0.342 nan 8.190 nan 0.000 0.485 109 E N 3.213 123.527 120.200 0.191 0.000 2.301 109 E HA 0.550 4.900 4.350 0.000 0.000 0.275 109 E C -1.103 175.657 176.600 0.266 0.000 1.030 109 E CA -0.208 56.289 56.400 0.162 0.000 0.852 109 E CB 1.401 31.148 29.700 0.078 0.000 1.060 109 E HN 0.879 nan 8.360 nan 0.000 0.401 110 Y N -0.505 119.822 120.300 0.044 0.000 2.656 110 Y HA 0.583 5.133 4.550 0.001 0.000 0.334 110 Y C -1.136 174.771 175.900 0.011 0.000 1.179 110 Y CA -1.339 56.781 58.100 0.032 0.000 1.050 110 Y CB 1.079 39.571 38.460 0.055 0.000 1.308 110 Y HN 0.278 nan 8.280 nan 0.000 0.456 111 R N 1.488 122.012 120.500 0.040 0.000 2.854 111 R HA 0.725 5.065 4.340 0.000 0.000 0.271 111 R C -1.387 174.956 176.300 0.071 0.000 0.996 111 R CA -1.115 54.941 56.100 -0.073 0.000 0.961 111 R CB 2.571 32.809 30.300 -0.103 0.000 1.182 111 R HN 0.733 nan 8.270 nan 0.000 0.479 112 I N 1.516 122.085 120.570 -0.000 0.000 2.336 112 I HA 0.262 4.432 4.170 0.000 0.000 0.292 112 I C -0.050 175.987 176.117 -0.132 0.000 0.991 112 I CA -0.329 60.981 61.300 0.017 0.000 1.227 112 I CB 1.352 39.428 38.000 0.126 0.000 1.366 112 I HN 0.275 nan 8.210 nan 0.000 0.466 113 K N 7.155 127.476 120.400 -0.130 0.000 2.307 113 K HA 0.512 4.832 4.320 0.000 0.000 0.263 113 K C -1.185 175.344 176.600 -0.118 0.000 0.973 113 K CA -0.634 55.568 56.287 -0.142 0.000 0.846 113 K CB 1.018 33.442 32.500 -0.127 0.000 1.100 113 K HN 0.430 nan 8.250 nan 0.000 0.438 114 I N 3.232 123.771 120.570 -0.051 0.000 2.321 114 I HA 0.201 4.371 4.170 0.000 0.000 0.291 114 I C -0.179 175.966 176.117 0.047 0.000 0.998 114 I CA -0.475 60.807 61.300 -0.029 0.000 1.227 114 I CB 1.278 39.263 38.000 -0.025 0.000 1.368 114 I HN 0.533 nan 8.210 nan 0.000 0.466 115 S N 7.425 123.087 115.700 -0.064 0.000 2.462 115 S HA 0.802 5.272 4.470 0.000 0.000 0.294 115 S C -0.505 174.047 174.600 -0.079 0.000 1.144 115 S CA -0.476 57.664 58.200 -0.101 0.000 1.088 115 S CB 1.046 64.156 63.200 -0.149 0.000 1.009 115 S HN 0.459 nan 8.310 nan 0.000 0.484 116 F N -0.096 119.724 119.950 -0.216 0.000 2.654 116 F HA 0.728 5.255 4.527 -0.000 0.000 0.308 116 F C -0.918 174.822 175.800 -0.101 0.000 1.108 116 F CA -1.359 56.484 58.000 -0.262 0.000 0.957 116 F CB 1.251 39.951 39.000 -0.500 0.000 1.309 116 F HN 0.304 nan 8.300 nan 0.000 0.446 117 R N 1.464 121.990 120.500 0.042 0.000 2.637 117 R HA 0.822 5.162 4.340 0.000 0.000 0.291 117 R C -1.749 174.652 176.300 0.169 0.000 0.963 117 R CA -1.334 54.775 56.100 0.016 0.000 0.901 117 R CB 2.666 32.945 30.300 -0.035 0.000 1.160 117 R HN 0.604 nan 8.270 nan 0.000 0.457 118 V N 2.782 122.825 119.914 0.216 0.000 2.444 118 V HA 0.221 4.341 4.120 0.000 0.000 0.294 118 V C -0.043 176.140 176.094 0.148 0.000 1.022 118 V CA -0.679 61.758 62.300 0.230 0.000 0.850 118 V CB 1.652 33.692 31.823 0.362 0.000 0.992 118 V HN 0.792 nan 8.190 nan 0.000 0.426 119 N N 2.769 121.531 118.700 0.103 0.000 2.294 119 N HA 0.149 4.889 4.740 0.000 0.000 0.186 119 N C 1.356 176.905 175.510 0.066 0.000 1.107 119 N CA 0.243 53.334 53.050 0.067 0.000 0.884 119 N CB 1.107 39.623 38.487 0.047 0.000 1.030 119 N HN 0.666 nan 8.380 nan 0.000 0.482 120 R N 0.287 120.835 120.500 0.080 0.000 2.840 120 R HA 0.111 4.451 4.340 0.000 0.000 0.173 120 R C -0.670 175.675 176.300 0.075 0.000 0.791 120 R CA 0.291 56.432 56.100 0.068 0.000 1.069 120 R CB 0.799 31.135 30.300 0.060 0.000 1.537 120 R HN 0.182 nan 8.270 nan 0.000 0.609 121 E N 0.283 120.537 120.200 0.089 0.000 2.408 121 E HA 0.299 4.649 4.350 0.000 0.000 0.275 121 E C -0.862 175.800 176.600 0.103 0.000 0.935 121 E CA -0.870 55.581 56.400 0.086 0.000 0.775 121 E CB 1.659 31.402 29.700 0.072 0.000 1.277 121 E HN 0.026 nan 8.360 nan 0.000 0.455 122 I N 1.369 121.994 120.570 0.092 0.000 2.815 122 I HA 0.025 4.195 4.170 0.000 0.000 0.291 122 I C -0.437 175.742 176.117 0.102 0.000 1.209 122 I CA 0.028 61.386 61.300 0.097 0.000 1.431 122 I CB 0.541 38.581 38.000 0.067 0.000 1.351 122 I HN 0.294 nan 8.210 nan 0.000 0.585 123 V N 5.630 125.618 119.914 0.122 0.000 2.531 123 V HA 0.307 4.427 4.120 0.000 0.000 0.301 123 V C -0.026 176.132 176.094 0.106 0.000 1.034 123 V CA -0.549 61.825 62.300 0.122 0.000 0.865 123 V CB 1.859 33.764 31.823 0.137 0.000 0.995 123 V HN 0.874 nan 8.190 nan 0.000 0.424 124 S N 2.568 118.312 115.700 0.074 0.000 2.565 124 S HA 0.726 5.197 4.470 0.000 0.000 0.290 124 S C 0.808 175.424 174.600 0.027 0.000 1.150 124 S CA 0.117 58.343 58.200 0.044 0.000 1.058 124 S CB 1.576 64.790 63.200 0.024 0.000 1.032 124 S HN 2.290 nan 8.310 nan 0.000 0.510 125 G N 2.283 111.088 108.800 0.008 0.000 2.221 125 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 125 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 125 G C 0.101 174.958 174.900 -0.071 0.000 1.041 125 G CA 0.199 45.285 45.100 -0.025 0.000 0.807 125 G HN 0.799 nan 8.290 nan 0.000 0.502 126 M N -0.621 118.930 119.600 -0.082 0.000 2.245 126 M HA 0.243 4.723 4.480 0.000 0.000 0.335 126 M C 0.596 176.671 176.300 -0.376 0.000 1.155 126 M CA 1.091 56.218 55.300 -0.289 0.000 1.055 126 M CB 0.639 33.018 32.600 -0.369 0.000 1.670 126 M HN 0.300 nan 8.290 nan 0.000 0.447 127 K N 2.418 122.491 120.400 -0.545 0.000 2.525 127 K HA 0.347 4.667 4.320 0.000 0.000 0.254 127 K C -2.195 174.177 176.600 -0.381 0.000 0.934 127 K CA -0.681 55.388 56.287 -0.362 0.000 0.802 127 K CB 1.992 34.369 32.500 -0.204 0.000 1.295 127 K HN 0.573 nan 8.250 nan 0.000 0.433 128 Y N 5.006 125.146 120.300 -0.267 0.000 2.335 128 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 128 Y C -1.245 174.766 175.900 0.185 0.000 0.977 128 Y CA -0.861 57.255 58.100 0.026 0.000 1.114 128 Y CB 0.842 39.411 38.460 0.183 0.000 1.182 128 Y HN 0.456 nan 8.280 nan 0.000 0.463 129 I N 6.088 126.376 120.570 -0.469 0.000 2.498 129 I HA 0.387 4.557 4.170 0.000 0.000 0.290 129 I C -0.871 174.943 176.117 -0.505 0.000 1.032 129 I CA -0.694 60.386 61.300 -0.366 0.000 1.073 129 I CB 2.009 39.922 38.000 -0.146 0.000 1.251 129 I HN 0.505 nan 8.210 nan 0.000 0.426 130 Q N 4.849 124.449 119.800 -0.334 0.000 2.353 130 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 130 Q C -1.316 174.584 176.000 -0.166 0.000 1.045 130 Q CA -0.809 54.899 55.803 -0.158 0.000 0.811 130 Q CB 2.706 31.470 28.738 0.043 0.000 1.305 130 Q HN 0.578 nan 8.270 nan 0.000 0.447 131 H N 0.875 119.897 119.070 -0.081 0.000 2.538 131 H HA 0.390 4.946 4.556 0.001 0.000 0.353 131 H C -0.794 174.474 175.328 -0.100 0.000 1.109 131 H CA -0.539 55.441 56.048 -0.114 0.000 1.192 131 H CB 2.142 31.860 29.762 -0.073 0.000 1.555 131 H HN 0.473 nan 8.280 nan 0.000 0.518 132 T N 3.495 117.973 114.554 -0.127 0.000 2.823 132 T HA 0.377 4.727 4.350 0.000 0.000 0.279 132 T C -0.786 173.779 174.700 -0.224 0.000 0.998 132 T CA -0.561 61.500 62.100 -0.064 0.000 0.994 132 T CB 0.566 69.408 68.868 -0.043 0.000 0.960 132 T HN 0.308 nan 8.240 nan 0.000 0.448 133 Y N 1.072 121.397 120.300 0.041 0.000 2.485 133 Y HA 0.659 5.209 4.550 0.001 0.000 0.345 133 Y C 0.399 176.329 175.900 0.050 0.000 0.998 133 Y CA -1.273 56.848 58.100 0.035 0.000 1.059 133 Y CB 1.764 40.220 38.460 -0.007 0.000 1.234 133 Y HN 0.397 nan 8.280 nan 0.000 0.461 134 R N 2.413 122.999 120.500 0.143 0.000 2.476 134 R HA 0.322 4.662 4.340 0.000 0.000 0.305 134 R C -0.695 175.592 176.300 -0.022 0.000 0.965 134 R CA -0.683 55.398 56.100 -0.032 0.000 0.867 134 R CB 0.665 30.898 30.300 -0.112 0.000 1.176 134 R HN 0.651 nan 8.270 nan 0.000 0.447 135 K N 2.645 123.008 120.400 -0.061 0.000 3.071 135 K HA -0.231 4.089 4.320 0.000 0.000 0.262 135 K C 0.502 177.105 176.600 0.004 0.000 0.977 135 K CA 1.228 57.491 56.287 -0.039 0.000 0.721 135 K CB -1.501 30.968 32.500 -0.052 0.000 1.293 135 K HN 1.187 nan 8.250 nan 0.000 0.475 136 G N -1.829 106.993 108.800 0.036 0.000 2.179 136 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 136 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 136 G C 0.140 175.141 174.900 0.169 0.000 0.977 136 G CA 0.170 45.298 45.100 0.046 0.000 0.641 136 G HN 0.278 nan 8.290 nan 0.000 0.533 137 V N 1.379 121.400 119.914 0.177 0.000 2.394 137 V HA 0.440 4.560 4.120 0.000 0.000 0.282 137 V C 0.836 176.999 176.094 0.115 0.000 1.031 137 V CA -0.847 61.544 62.300 0.151 0.000 0.881 137 V CB 1.681 33.538 31.823 0.057 0.000 0.982 137 V HN 0.388 nan 8.190 nan 0.000 0.451 138 K N 4.094 124.493 120.400 -0.002 0.000 2.447 138 K HA 0.164 4.484 4.320 0.000 0.000 0.281 138 K C 0.795 177.275 176.600 -0.201 0.000 1.031 138 K CA 0.175 56.219 56.287 -0.406 0.000 1.019 138 K CB 0.381 32.667 32.500 -0.356 0.000 0.918 138 K HN 0.807 nan 8.250 nan 0.000 0.476 139 I N -0.824 119.621 120.570 -0.208 0.000 4.456 139 I HA 0.386 4.556 4.170 0.000 0.000 0.329 139 I C -0.261 175.794 176.117 -0.104 0.000 1.313 139 I CA -0.371 60.874 61.300 -0.092 0.000 1.205 139 I CB 0.682 38.682 38.000 0.001 0.000 1.179 139 I HN 0.370 nan 8.210 nan 0.000 0.419 140 D N 1.267 121.570 120.400 -0.162 0.000 2.648 140 D HA 0.433 5.074 4.640 0.000 0.000 0.244 140 D C -1.723 174.439 176.300 -0.230 0.000 1.244 140 D CA -0.454 53.453 54.000 -0.155 0.000 0.772 140 D CB 2.657 43.390 40.800 -0.112 0.000 1.379 140 D HN 0.109 nan 8.370 nan 0.000 0.428 141 K N 1.114 121.354 120.400 -0.266 0.000 2.468 141 K HA 0.676 4.996 4.320 0.000 0.000 0.252 141 K C -1.634 174.757 176.600 -0.349 0.000 0.932 141 K CA -0.420 55.596 56.287 -0.451 0.000 0.794 141 K CB 1.735 33.896 32.500 -0.564 0.000 1.241 141 K HN 0.446 nan 8.250 nan 0.000 0.428 142 T N 2.184 116.514 114.554 -0.374 0.000 2.916 142 T HA 0.354 4.704 4.350 0.000 0.000 0.298 142 T C -1.561 172.836 174.700 -0.506 0.000 1.031 142 T CA -0.844 61.008 62.100 -0.414 0.000 0.993 142 T CB 1.494 70.138 68.868 -0.374 0.000 1.045 142 T HN 0.442 nan 8.240 nan 0.000 0.454 143 D N 1.307 121.383 120.400 -0.541 0.000 2.350 143 D HA 0.480 5.120 4.640 0.000 0.000 0.245 143 D C -1.145 174.877 176.300 -0.463 0.000 1.036 143 D CA -0.249 53.519 54.000 -0.387 0.000 0.848 143 D CB 1.600 42.265 40.800 -0.225 0.000 1.307 143 D HN 0.466 nan 8.370 nan 0.000 0.469 144 Y N 0.693 121.009 120.300 0.027 0.000 2.338 144 Y HA 0.299 4.849 4.550 -0.000 0.000 0.333 144 Y C 0.358 176.216 175.900 -0.070 0.000 0.968 144 Y CA -1.010 57.149 58.100 0.098 0.000 1.123 144 Y CB 1.593 40.269 38.460 0.360 0.000 1.165 144 Y HN 0.082 nan 8.280 nan 0.000 0.452 145 M N 3.713 123.362 119.600 0.080 0.000 2.184 145 M HA 0.125 4.605 4.480 0.000 0.000 0.351 145 M C 0.443 176.694 176.300 -0.081 0.000 1.395 145 M CA 0.187 55.474 55.300 -0.021 0.000 1.117 145 M CB 1.110 33.715 32.600 0.009 0.000 1.708 145 M HN 0.761 nan 8.290 nan 0.000 0.468 146 V N 3.102 122.882 119.914 -0.224 0.000 2.672 146 V HA 0.396 4.516 4.120 0.000 0.000 0.242 146 V C 1.171 177.360 176.094 0.159 0.000 1.059 146 V CA 1.178 63.325 62.300 -0.255 0.000 1.081 146 V CB -0.217 31.307 31.823 -0.498 0.000 0.752 146 V HN 1.061 nan 8.190 nan 0.000 0.472 147 G N -0.288 108.581 108.800 0.115 0.000 2.318 147 G HA2 -0.022 3.938 3.960 0.000 0.000 0.367 147 G HA3 -0.022 3.938 3.960 0.000 0.000 0.367 147 G C -0.682 174.280 174.900 0.103 0.000 1.260 147 G CA -0.197 44.955 45.100 0.086 0.000 1.055 147 G HN 0.239 nan 8.290 nan 0.000 0.484 148 S N -0.236 115.403 115.700 -0.102 0.000 2.489 148 S HA 0.782 5.252 4.470 0.000 0.000 0.291 148 S C -1.232 173.174 174.600 -0.322 0.000 1.151 148 S CA -0.218 57.941 58.200 -0.068 0.000 1.082 148 S CB 1.155 64.314 63.200 -0.069 0.000 1.019 148 S HN 0.537 nan 8.310 nan 0.000 0.492 149 Y N 0.217 120.487 120.300 -0.050 0.000 2.492 149 Y HA 0.619 5.169 4.550 0.000 0.000 0.346 149 Y C 0.665 176.565 175.900 -0.000 0.000 0.997 149 Y CA -0.811 57.219 58.100 -0.116 0.000 1.025 149 Y CB 1.994 40.313 38.460 -0.234 0.000 1.263 149 Y HN 0.793 nan 8.280 nan 0.000 0.454 150 G N 1.941 110.844 108.800 0.172 0.000 2.552 150 G HA2 0.631 4.591 3.960 0.000 0.000 0.324 150 G HA3 0.631 4.591 3.960 0.000 0.000 0.324 150 G C -2.939 172.144 174.900 0.304 0.000 1.217 150 G CA -2.042 43.175 45.100 0.196 0.000 0.989 150 G HN 0.292 nan 8.290 nan 0.000 0.490 151 P HA 0.286 nan 4.420 nan 0.000 0.271 151 P C -0.581 176.819 177.300 0.165 0.000 1.218 151 P CA -0.055 63.163 63.100 0.196 0.000 0.780 151 P CB 1.173 32.944 31.700 0.118 0.000 0.901 152 R N -0.012 120.539 120.500 0.086 0.000 2.728 152 R HA 0.666 5.007 4.340 0.000 0.000 0.274 152 R C 0.292 176.535 176.300 -0.094 0.000 1.030 152 R CA -0.807 55.280 56.100 -0.021 0.000 0.876 152 R CB 0.033 30.288 30.300 -0.074 0.000 1.259 152 R HN 0.191 nan 8.270 nan 0.000 0.468 153 A N 1.022 123.781 122.820 -0.101 0.000 1.873 153 A HA 0.234 4.554 4.320 0.000 0.000 0.215 153 A C 1.109 178.599 177.584 -0.158 0.000 1.186 153 A CA 1.420 53.396 52.037 -0.102 0.000 0.616 153 A CB -0.770 18.183 19.000 -0.078 0.000 0.823 153 A HN 0.823 nan 8.150 nan 0.000 0.442 154 A N -0.506 122.181 122.820 -0.222 0.000 2.316 154 A HA 0.627 4.947 4.320 0.000 0.000 0.284 154 A C 0.644 177.985 177.584 -0.405 0.000 1.115 154 A CA -0.015 51.864 52.037 -0.262 0.000 0.812 154 A CB -0.073 18.785 19.000 -0.236 0.000 1.064 154 A HN 1.410 nan 8.150 nan 0.000 0.489 155 A N 1.233 123.853 122.820 -0.333 0.000 2.531 155 A HA 0.430 4.750 4.320 0.000 0.000 0.236 155 A C -0.417 176.841 177.584 -0.543 0.000 1.062 155 A CA 0.349 52.148 52.037 -0.397 0.000 0.760 155 A CB -0.331 18.505 19.000 -0.274 0.000 0.995 155 A HN 0.664 nan 8.150 nan 0.000 0.501 156 Y N 0.517 120.453 120.300 -0.606 0.000 2.316 156 Y HA 0.426 4.976 4.550 0.000 0.000 0.324 156 Y C 0.740 176.260 175.900 -0.633 0.000 1.267 156 Y CA 0.049 57.739 58.100 -0.685 0.000 1.311 156 Y CB 0.994 38.739 38.460 -1.192 0.000 1.267 156 Y HN 0.572 nan 8.280 nan 0.000 0.516 157 E N 2.174 122.314 120.200 -0.099 0.000 2.224 157 E HA 0.217 4.567 4.350 0.000 0.000 0.265 157 E C -1.776 174.947 176.600 0.205 0.000 0.878 157 E CA -0.725 55.676 56.400 0.001 0.000 0.759 157 E CB 2.501 32.182 29.700 -0.032 0.000 1.164 157 E HN 0.460 nan 8.360 nan 0.000 0.414 158 F N 3.312 123.349 119.950 0.146 0.000 2.444 158 F HA 0.451 4.978 4.527 -0.000 0.000 0.342 158 F C -1.523 174.294 175.800 0.028 0.000 1.121 158 F CA -0.952 57.147 58.000 0.166 0.000 0.997 158 F CB 0.654 39.814 39.000 0.266 0.000 1.130 158 F HN 0.272 nan 8.300 nan 0.000 0.454 159 L N 5.328 126.038 121.223 -0.854 0.000 2.322 159 L HA 0.459 4.799 4.340 0.000 0.000 0.281 159 L C 0.383 176.637 176.870 -1.027 0.000 1.014 159 L CA -0.564 53.843 54.840 -0.722 0.000 0.815 159 L CB 1.920 43.772 42.059 -0.345 0.000 1.247 159 L HN 0.781 nan 8.230 nan 0.000 0.421 160 T N 0.759 114.868 114.554 -0.742 0.000 2.813 160 T HA 0.448 4.798 4.350 0.000 0.000 0.297 160 T C -2.366 172.187 174.700 -0.245 0.000 1.036 160 T CA -1.374 60.429 62.100 -0.496 0.000 1.044 160 T CB 0.432 69.043 68.868 -0.428 0.000 0.993 160 T HN 0.269 nan 8.240 nan 0.000 0.535 161 P HA 0.226 nan 4.420 nan 0.000 0.270 161 P C -0.377 176.867 177.300 -0.093 0.000 1.223 161 P CA -0.660 62.413 63.100 -0.045 0.000 0.785 161 P CB 0.231 31.954 31.700 0.038 0.000 0.923 162 V N 2.475 122.334 119.914 -0.092 0.000 2.617 162 V HA -0.012 4.108 4.120 0.000 0.000 0.304 162 V C 0.919 176.922 176.094 -0.152 0.000 1.040 162 V CA 0.848 63.074 62.300 -0.124 0.000 1.149 162 V CB -0.663 31.117 31.823 -0.072 0.000 0.914 162 V HN 0.646 nan 8.190 nan 0.000 0.487 163 E N 3.958 123.985 120.200 -0.288 0.000 2.359 163 E HA 0.656 5.006 4.350 0.000 0.000 0.266 163 E C -1.160 175.303 176.600 -0.229 0.000 0.920 163 E CA -1.065 55.173 56.400 -0.271 0.000 0.788 163 E CB 2.456 31.953 29.700 -0.339 0.000 1.279 163 E HN 0.625 nan 8.360 nan 0.000 0.438 164 E N 0.283 120.440 120.200 -0.072 0.000 2.179 164 E HA 0.488 4.838 4.350 0.000 0.000 0.275 164 E C -0.690 175.993 176.600 0.138 0.000 0.945 164 E CA -0.902 55.528 56.400 0.051 0.000 0.792 164 E CB 1.915 31.636 29.700 0.035 0.000 1.125 164 E HN 0.615 nan 8.360 nan 0.000 0.397 165 A N 4.344 127.319 122.820 0.259 0.000 2.520 165 A HA 0.198 4.518 4.320 0.000 0.000 0.235 165 A C -2.161 175.456 177.584 0.055 0.000 1.065 165 A CA -0.918 51.228 52.037 0.182 0.000 0.764 165 A CB -0.423 18.629 19.000 0.085 0.000 1.002 165 A HN 0.347 nan 8.150 nan 0.000 0.502 166 P HA 0.154 nan 4.420 nan 0.000 0.267 166 P C -0.443 176.863 177.300 0.011 0.000 1.201 166 P CA 0.291 63.388 63.100 -0.005 0.000 0.775 166 P CB 0.371 32.059 31.700 -0.020 0.000 0.854 167 K N 0.983 121.392 120.400 0.015 0.000 2.498 167 K HA 0.634 4.954 4.320 0.000 0.000 0.254 167 K C -1.130 175.479 176.600 0.015 0.000 0.933 167 K CA -0.503 55.789 56.287 0.008 0.000 0.806 167 K CB 1.634 34.136 32.500 0.004 0.000 1.301 167 K HN 0.741 nan 8.250 nan 0.000 0.432 168 G N 3.291 112.097 108.800 0.011 0.000 2.885 168 G HA2 -0.146 3.814 3.960 0.000 0.000 0.685 168 G HA3 -0.146 3.814 3.960 0.000 0.000 0.685 168 G C 0.237 175.148 174.900 0.018 0.000 1.216 168 G CA -0.148 44.960 45.100 0.013 0.000 0.790 168 G HN 0.678 nan 8.290 nan 0.000 0.631 169 M N 1.160 120.767 119.600 0.012 0.000 2.089 169 M HA -0.147 4.333 4.480 0.000 0.000 0.257 169 M C 2.419 178.730 176.300 0.018 0.000 1.071 169 M CA 1.844 57.151 55.300 0.011 0.000 1.096 169 M CB -0.262 32.342 32.600 0.006 0.000 1.330 169 M HN 0.560 nan 8.290 nan 0.000 0.403 170 L N 0.018 121.253 121.223 0.020 0.000 2.191 170 L HA -0.108 4.233 4.340 0.000 0.000 0.212 170 L C 2.511 179.406 176.870 0.041 0.000 1.103 170 L CA 1.919 56.772 54.840 0.022 0.000 0.769 170 L CB -1.634 40.438 42.059 0.021 0.000 0.908 170 L HN 0.372 nan 8.230 nan 0.000 0.438 171 A N -1.444 121.414 122.820 0.063 0.000 2.220 171 A HA 0.077 4.397 4.320 0.000 0.000 0.211 171 A C 1.297 178.986 177.584 0.174 0.000 1.176 171 A CA -0.219 51.895 52.037 0.128 0.000 0.834 171 A CB -0.114 18.953 19.000 0.111 0.000 0.868 171 A HN 0.230 nan 8.150 nan 0.000 0.488 172 R N -0.493 120.065 120.500 0.095 0.000 2.738 172 R HA 0.469 4.809 4.340 0.000 0.000 0.268 172 R C 0.680 177.012 176.300 0.054 0.000 1.062 172 R CA 0.876 57.029 56.100 0.089 0.000 1.158 172 R CB 0.297 30.617 30.300 0.034 0.000 1.046 172 R HN 0.513 nan 8.270 nan 0.000 0.493 173 G N 0.048 108.881 108.800 0.055 0.000 2.334 173 G HA2 -0.105 3.855 3.960 0.000 0.000 0.315 173 G HA3 -0.105 3.855 3.960 0.000 0.000 0.315 173 G C -1.257 173.612 174.900 -0.052 0.000 1.284 173 G CA -0.960 44.113 45.100 -0.045 0.000 0.985 173 G HN 0.472 nan 8.290 nan 0.000 0.504 174 S N -0.385 115.222 115.700 -0.154 0.000 2.541 174 S HA 0.776 5.246 4.470 0.000 0.000 0.283 174 S C -1.149 173.279 174.600 -0.285 0.000 1.196 174 S CA -0.154 57.994 58.200 -0.087 0.000 1.062 174 S CB 0.972 64.148 63.200 -0.040 0.000 1.009 174 S HN 0.498 nan 8.310 nan 0.000 0.502 175 Y N 0.654 120.952 120.300 -0.004 0.000 2.499 175 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 175 Y C 0.440 176.305 175.900 -0.057 0.000 0.987 175 Y CA -0.857 57.234 58.100 -0.016 0.000 1.044 175 Y CB 1.791 40.237 38.460 -0.023 0.000 1.245 175 Y HN 0.671 nan 8.280 nan 0.000 0.461 176 S N 2.802 118.564 115.700 0.103 0.000 2.537 176 S HA 0.845 5.315 4.470 0.000 0.000 0.301 176 S C -1.048 173.518 174.600 -0.056 0.000 1.092 176 S CA -0.719 57.468 58.200 -0.023 0.000 1.048 176 S CB 1.312 64.492 63.200 -0.035 0.000 1.053 176 S HN 0.530 nan 8.310 nan 0.000 0.501 177 I N 1.497 121.865 120.570 -0.338 0.000 2.498 177 I HA 0.411 4.582 4.170 0.000 0.000 0.290 177 I C -0.480 175.466 176.117 -0.284 0.000 1.032 177 I CA -0.714 60.337 61.300 -0.415 0.000 1.073 177 I CB 2.266 39.610 38.000 -1.092 0.000 1.251 177 I HN 0.599 nan 8.210 nan 0.000 0.426 178 K N 4.245 124.631 120.400 -0.023 0.000 2.265 178 K HA 0.531 4.851 4.320 0.000 0.000 0.267 178 K C -0.736 175.821 176.600 -0.073 0.000 0.994 178 K CA -0.353 55.917 56.287 -0.028 0.000 0.860 178 K CB 1.981 34.506 32.500 0.041 0.000 1.099 178 K HN 0.481 nan 8.250 nan 0.000 0.448 179 S N 2.345 117.878 115.700 -0.279 0.000 2.501 179 S HA 0.569 5.039 4.470 0.000 0.000 0.301 179 S C -0.713 173.570 174.600 -0.529 0.000 1.096 179 S CA -0.857 57.035 58.200 -0.514 0.000 1.063 179 S CB 1.189 63.804 63.200 -0.975 0.000 1.042 179 S HN 0.416 nan 8.310 nan 0.000 0.494 180 R N 1.036 121.366 120.500 -0.283 0.000 2.673 180 R HA 0.559 4.899 4.340 0.000 0.000 0.281 180 R C -1.784 174.680 176.300 0.273 0.000 0.991 180 R CA -0.470 55.644 56.100 0.023 0.000 0.896 180 R CB 1.260 31.572 30.300 0.021 0.000 1.201 180 R HN 0.607 nan 8.270 nan 0.000 0.457 181 F N 1.035 121.175 119.950 0.316 0.000 2.477 181 F HA 0.677 5.204 4.527 0.000 0.000 0.335 181 F C -0.226 175.718 175.800 0.241 0.000 1.130 181 F CA -0.013 58.190 58.000 0.338 0.000 0.948 181 F CB 1.912 41.177 39.000 0.441 0.000 1.154 181 F HN 0.459 nan 8.300 nan 0.000 0.439 182 T N 3.111 117.585 114.554 -0.133 0.000 2.654 182 T HA 0.602 4.952 4.350 0.000 0.000 0.289 182 T C -1.690 172.930 174.700 -0.133 0.000 1.062 182 T CA -0.314 61.738 62.100 -0.080 0.000 1.041 182 T CB 1.372 70.191 68.868 -0.083 0.000 1.417 182 T HN 0.732 nan 8.240 nan 0.000 0.510 183 D N -0.940 119.405 120.400 -0.092 0.000 2.812 183 D HA 0.314 4.954 4.640 0.000 0.000 0.318 183 D C -0.034 176.237 176.300 -0.049 0.000 1.234 183 D CA -0.390 53.581 54.000 -0.048 0.000 0.989 183 D CB -0.150 40.708 40.800 0.097 0.000 1.442 183 D HN 0.514 nan 8.370 nan 0.000 0.537 184 D N -1.461 118.924 120.400 -0.024 0.000 2.363 184 D HA -0.038 4.602 4.640 0.000 0.000 0.220 184 D C 0.262 176.551 176.300 -0.019 0.000 0.994 184 D CA 0.435 54.421 54.000 -0.024 0.000 0.890 184 D CB -0.236 40.553 40.800 -0.018 0.000 0.906 184 D HN 0.249 nan 8.370 nan 0.000 0.530 185 D N 0.686 121.077 120.400 -0.015 0.000 2.340 185 D HA 0.008 4.648 4.640 0.000 0.000 0.220 185 D C 0.417 176.692 176.300 -0.041 0.000 1.039 185 D CA 0.085 54.074 54.000 -0.018 0.000 0.866 185 D CB 0.092 40.890 40.800 -0.003 0.000 0.913 185 D HN 0.250 nan 8.370 nan 0.000 0.523 186 K N -0.295 120.070 120.400 -0.058 0.000 3.160 186 K HA -0.122 4.198 4.320 0.000 0.000 0.280 186 K C -0.322 176.214 176.600 -0.107 0.000 1.154 186 K CA 0.430 56.674 56.287 -0.071 0.000 0.822 186 K CB -2.392 30.080 32.500 -0.046 0.000 1.239 186 K HN 0.136 nan 8.250 nan 0.000 0.489 187 T N 1.601 116.047 114.554 -0.180 0.000 2.928 187 T HA -0.010 4.340 4.350 0.000 0.000 0.305 187 T C 0.297 174.804 174.700 -0.321 0.000 1.035 187 T CA -0.119 61.809 62.100 -0.287 0.000 1.145 187 T CB 0.745 69.321 68.868 -0.486 0.000 0.963 187 T HN 0.092 nan 8.240 nan 0.000 0.545 188 D N 1.502 121.804 120.400 -0.163 0.000 2.517 188 D HA 0.044 4.684 4.640 0.000 0.000 0.220 188 D C 1.212 177.530 176.300 0.030 0.000 1.158 188 D CA -0.248 53.730 54.000 -0.036 0.000 0.992 188 D CB -0.012 40.803 40.800 0.026 0.000 1.058 188 D HN 0.505 nan 8.370 nan 0.000 0.516 189 H N 1.941 121.131 119.070 0.199 0.000 2.353 189 H HA 0.053 4.609 4.556 0.000 0.000 0.300 189 H C 0.416 175.897 175.328 0.254 0.000 1.090 189 H CA 0.804 56.996 56.048 0.239 0.000 1.327 189 H CB 0.324 30.300 29.762 0.357 0.000 1.383 189 H HN 0.302 nan 8.280 nan 0.000 0.508 190 L N -0.636 120.871 121.223 0.474 0.000 2.643 190 L HA 0.294 4.634 4.340 0.000 0.000 0.256 190 L C -1.220 176.013 176.870 0.605 0.000 0.931 190 L CA -0.266 54.855 54.840 0.469 0.000 0.895 190 L CB 2.237 44.543 42.059 0.411 0.000 1.430 190 L HN -0.171 nan 8.230 nan 0.000 0.419 191 S N 2.663 118.670 115.700 0.513 0.000 2.521 191 S HA 0.875 5.345 4.470 0.000 0.000 0.295 191 S C -1.686 173.264 174.600 0.584 0.000 1.098 191 S CA -0.412 58.043 58.200 0.425 0.000 0.999 191 S CB 1.260 64.583 63.200 0.205 0.000 1.034 191 S HN 0.662 nan 8.310 nan 0.000 0.483 192 W N 1.449 122.920 121.300 0.285 0.000 3.074 192 W HA 0.789 5.449 4.660 0.000 0.000 0.332 192 W C -1.436 175.329 176.519 0.412 0.000 1.253 192 W CA -0.763 56.786 57.345 0.339 0.000 1.180 192 W CB 0.716 30.440 29.460 0.439 0.000 1.445 192 W HN 0.580 nan 8.180 nan 0.000 0.573 193 E N 2.239 122.767 120.200 0.546 0.000 2.266 193 E HA 0.567 4.917 4.350 0.000 0.000 0.268 193 E C -1.030 175.953 176.600 0.637 0.000 0.879 193 E CA -0.793 55.826 56.400 0.364 0.000 0.762 193 E CB 1.812 31.604 29.700 0.154 0.000 1.199 193 E HN 0.599 nan 8.360 nan 0.000 0.422 194 W N 2.076 123.523 121.300 0.244 0.000 2.988 194 W HA 0.543 5.203 4.660 -0.000 0.000 0.355 194 W C -1.485 175.105 176.519 0.117 0.000 1.233 194 W CA -0.845 56.615 57.345 0.191 0.000 1.176 194 W CB 0.399 29.948 29.460 0.149 0.000 1.477 194 W HN 0.325 nan 8.180 nan 0.000 0.582 195 N N 1.087 119.913 118.700 0.209 0.000 2.229 195 N HA 0.620 5.360 4.740 0.000 0.000 0.298 195 N C -1.935 173.682 175.510 0.178 0.000 1.114 195 N CA -0.615 52.474 53.050 0.064 0.000 0.776 195 N CB 2.896 41.421 38.487 0.064 0.000 1.501 195 N HN 0.379 nan 8.380 nan 0.000 0.474 196 L N 1.001 122.310 121.223 0.145 0.000 2.381 196 L HA 0.512 4.852 4.340 0.000 0.000 0.274 196 L C -0.728 176.272 176.870 0.217 0.000 0.988 196 L CA -0.151 54.832 54.840 0.238 0.000 0.824 196 L CB 1.690 43.857 42.059 0.179 0.000 1.263 196 L HN 0.478 nan 8.230 nan 0.000 0.410 197 T N 6.003 120.670 114.554 0.188 0.000 2.770 197 T HA 0.575 4.925 4.350 0.000 0.000 0.283 197 T C -0.297 174.473 174.700 0.116 0.000 0.988 197 T CA -0.342 61.848 62.100 0.149 0.000 0.957 197 T CB 0.923 69.851 68.868 0.101 0.000 0.930 197 T HN 0.255 nan 8.240 nan 0.000 0.443 198 I N 3.954 124.605 120.570 0.135 0.000 2.315 198 I HA 0.444 4.614 4.170 0.000 0.000 0.291 198 I C 0.472 176.597 176.117 0.013 0.000 1.006 198 I CA -0.611 60.724 61.300 0.058 0.000 1.265 198 I CB 0.790 38.859 38.000 0.114 0.000 1.387 198 I HN 0.500 nan 8.210 nan 0.000 0.475 199 K N 4.299 124.659 120.400 -0.067 0.000 2.400 199 K HA 0.368 4.688 4.320 0.000 0.000 0.246 199 K C 0.689 177.219 176.600 -0.116 0.000 0.995 199 K CA -0.905 55.339 56.287 -0.071 0.000 0.840 199 K CB 2.648 35.111 32.500 -0.060 0.000 1.293 199 K HN 0.319 nan 8.250 nan 0.000 0.445 200 K N 0.508 120.862 120.400 -0.077 0.000 2.097 200 K HA -0.103 4.217 4.320 0.000 0.000 0.206 200 K C -0.258 176.267 176.600 -0.126 0.000 1.049 200 K CA 1.656 57.895 56.287 -0.080 0.000 0.933 200 K CB 0.266 32.743 32.500 -0.039 0.000 0.717 200 K HN 0.448 nan 8.250 nan 0.000 0.442 201 D N -2.258 118.065 120.400 -0.128 0.000 2.552 201 D HA 0.116 4.757 4.640 0.000 0.000 0.239 201 D C -0.661 175.552 176.300 -0.145 0.000 1.139 201 D CA -0.598 53.323 54.000 -0.132 0.000 0.914 201 D CB 0.518 41.316 40.800 -0.004 0.000 1.461 201 D HN 0.002 nan 8.370 nan 0.000 0.462 202 W N 0.000 121.315 121.300 0.025 0.000 2.388 202 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 202 W CA 0.000 57.360 57.345 0.025 0.000 1.226 202 W CB 0.000 29.471 29.460 0.018 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535