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 2bxw_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR YGVYIDYTDY MVGSYGPRAE EYEFLTPVEE 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 0.000 177.603 177.584 0.032 0.000 1.274 65 A CA 0.000 52.058 52.037 0.035 0.000 0.836 65 A CB 0.000 19.021 19.000 0.036 0.000 0.831 66 M N -1.223 118.399 119.600 0.037 0.000 2.480 66 M HA -0.152 4.330 4.480 0.003 0.000 0.192 66 M C -0.887 175.435 176.300 0.038 0.000 0.489 66 M CA 1.082 56.405 55.300 0.038 0.000 0.472 66 M CB -2.623 29.996 32.600 0.031 0.000 1.682 66 M HN 0.664 nan 8.290 nan 0.000 0.796 67 V N 2.812 122.750 119.914 0.041 0.000 2.368 67 V HA 0.430 4.552 4.120 0.003 0.000 0.266 67 V C -1.498 174.630 176.094 0.058 0.000 1.045 67 V CA -1.153 61.173 62.300 0.043 0.000 0.899 67 V CB 0.871 32.717 31.823 0.039 0.000 1.006 67 V HN 0.280 nan 8.190 nan 0.000 0.470 68 P HA 0.237 nan 4.420 nan 0.000 0.271 68 P C 0.444 177.802 177.300 0.098 0.000 1.218 68 P CA -0.253 62.900 63.100 0.089 0.000 0.780 68 P CB 0.917 32.673 31.700 0.094 0.000 0.901 69 N N 1.190 119.964 118.700 0.124 0.000 2.197 69 N HA -0.033 4.709 4.740 0.003 0.000 0.184 69 N C -0.223 175.365 175.510 0.130 0.000 1.030 69 N CA 0.911 54.036 53.050 0.125 0.000 0.851 69 N CB -0.018 38.553 38.487 0.139 0.000 1.003 69 N HN 0.141 nan 8.380 nan 0.000 0.430 70 V N 1.229 121.230 119.914 0.145 0.000 2.435 70 V HA 0.448 4.570 4.120 0.003 0.000 0.290 70 V C -0.607 175.571 176.094 0.139 0.000 1.030 70 V CA -0.831 61.534 62.300 0.108 0.000 0.881 70 V CB 1.804 33.538 31.823 -0.148 0.000 0.983 70 V HN -0.109 nan 8.190 nan 0.000 0.445 71 V N 5.296 125.278 119.914 0.113 0.000 2.409 71 V HA 0.328 4.450 4.120 0.003 0.000 0.290 71 V C -0.136 175.979 176.094 0.034 0.000 1.017 71 V CA -0.666 61.678 62.300 0.075 0.000 0.841 71 V CB 1.768 33.619 31.823 0.045 0.000 1.003 71 V HN 0.622 nan 8.190 nan 0.000 0.426 72 V N 4.757 124.664 119.914 -0.012 0.000 2.470 72 V HA 0.191 4.313 4.120 0.003 0.000 0.276 72 V C 1.440 177.433 176.094 -0.168 0.000 1.040 72 V CA 0.776 62.985 62.300 -0.152 0.000 1.008 72 V CB 0.963 32.653 31.823 -0.221 0.000 0.990 72 V HN 1.063 nan 8.190 nan 0.000 0.477 73 T N 0.979 115.430 114.554 -0.171 0.000 3.000 73 T HA 0.394 4.746 4.350 0.003 0.000 0.248 73 T C 0.710 175.292 174.700 -0.198 0.000 1.034 73 T CA 0.505 62.512 62.100 -0.154 0.000 1.060 73 T CB 0.635 69.436 68.868 -0.113 0.000 0.983 73 T HN 0.939 nan 8.240 nan 0.000 0.482 74 G N 0.732 109.384 108.800 -0.247 0.000 2.720 74 G HA2 0.596 4.558 3.960 0.003 0.000 0.295 74 G HA3 0.596 4.558 3.960 0.003 0.000 0.295 74 G C -2.224 172.502 174.900 -0.291 0.000 1.437 74 G CA -0.918 44.030 45.100 -0.253 0.000 0.886 74 G HN 0.491 nan 8.290 nan 0.000 0.509 75 L N 0.932 121.972 121.223 -0.305 0.000 2.341 75 L HA 0.875 5.217 4.340 0.003 0.000 0.278 75 L C -0.585 176.133 176.870 -0.253 0.000 1.005 75 L CA -0.375 54.313 54.840 -0.254 0.000 0.818 75 L CB 2.196 44.109 42.059 -0.243 0.000 1.259 75 L HN 0.519 nan 8.230 nan 0.000 0.418 76 T N 5.545 119.961 114.554 -0.230 0.000 2.861 76 T HA 0.470 4.822 4.350 0.003 0.000 0.287 76 T C -0.440 174.113 174.700 -0.245 0.000 1.003 76 T CA -0.438 61.508 62.100 -0.257 0.000 0.977 76 T CB 1.557 70.305 68.868 -0.199 0.000 0.996 76 T HN 0.427 nan 8.240 nan 0.000 0.448 77 L N 3.142 124.162 121.223 -0.338 0.000 2.261 77 L HA 0.422 4.764 4.340 0.003 0.000 0.289 77 L C -0.210 176.576 176.870 -0.139 0.000 1.059 77 L CA -0.899 53.823 54.840 -0.197 0.000 0.816 77 L CB 0.892 42.787 42.059 -0.274 0.000 1.191 77 L HN 0.373 nan 8.230 nan 0.000 0.431 78 V N 3.101 122.988 119.914 -0.045 0.000 2.408 78 V HA 0.160 4.282 4.120 0.003 0.000 0.267 78 V C 0.015 176.130 176.094 0.035 0.000 1.047 78 V CA -0.195 62.081 62.300 -0.040 0.000 0.937 78 V CB 1.192 32.980 31.823 -0.058 0.000 0.999 78 V HN 0.874 nan 8.190 nan 0.000 0.472 79 C N 4.855 124.157 119.300 0.003 0.000 2.789 79 C HA 0.331 4.793 4.460 0.003 0.000 0.367 79 C C 1.600 176.573 174.990 -0.029 0.000 1.062 79 C CA -0.033 59.018 59.018 0.055 0.000 1.297 79 C CB 0.892 28.715 27.740 0.138 0.000 1.794 79 C HN 1.046 nan 8.230 nan 0.000 0.474 80 S N 2.663 118.354 115.700 -0.014 0.000 2.400 80 S HA -0.149 4.323 4.470 0.003 0.000 0.232 80 S C 1.336 175.877 174.600 -0.098 0.000 1.025 80 S CA 1.810 59.979 58.200 -0.052 0.000 0.993 80 S CB -0.296 62.890 63.200 -0.024 0.000 0.808 80 S HN 1.319 nan 8.310 nan 0.000 0.478 81 S N 0.897 116.548 115.700 -0.081 0.000 2.597 81 S HA 0.659 5.131 4.470 0.003 0.000 0.224 81 S C 0.507 174.686 174.600 -0.700 0.000 0.955 81 S CA -0.206 57.886 58.200 -0.180 0.000 0.933 81 S CB -0.178 63.068 63.200 0.077 0.000 0.788 81 S HN 0.718 nan 8.310 nan 0.000 0.488 82 A N 3.367 125.725 122.820 -0.770 0.000 2.401 82 A HA 0.548 4.870 4.320 0.003 0.000 0.259 82 A C -0.699 176.405 177.584 -0.800 0.000 1.103 82 A CA -1.417 49.878 52.037 -1.238 0.000 0.789 82 A CB 0.189 18.860 19.000 -0.549 0.000 1.035 82 A HN 0.320 nan 8.150 nan 0.000 0.491 83 P HA 0.090 nan 4.420 nan 0.000 0.230 83 P C 0.640 177.801 177.300 -0.232 0.000 1.158 83 P CA 1.463 64.328 63.100 -0.393 0.000 0.769 83 P CB 0.249 31.788 31.700 -0.269 0.000 0.807 84 G N -0.027 108.648 108.800 -0.209 0.000 2.645 84 G HA2 0.521 4.483 3.960 0.003 0.000 0.292 84 G HA3 0.521 4.483 3.960 0.003 0.000 0.292 84 G C -3.214 171.604 174.900 -0.136 0.000 1.415 84 G CA -1.041 43.980 45.100 -0.132 0.000 0.785 84 G HN -0.214 nan 8.290 nan 0.000 0.483 85 P HA 0.378 nan 4.420 nan 0.000 0.275 85 P C -0.685 176.517 177.300 -0.163 0.000 1.227 85 P CA -0.173 62.846 63.100 -0.136 0.000 0.781 85 P CB 1.233 32.873 31.700 -0.102 0.000 0.906 86 L N 2.891 123.923 121.223 -0.318 0.000 2.387 86 L HA 0.387 4.729 4.340 0.003 0.000 0.259 86 L C 0.359 176.794 176.870 -0.725 0.000 1.050 86 L CA -0.101 54.308 54.840 -0.719 0.000 0.922 86 L CB 0.450 41.941 42.059 -0.946 0.000 1.280 86 L HN 0.308 nan 8.230 nan 0.000 0.449 87 E N 3.130 123.172 120.200 -0.263 0.000 2.266 87 E HA 0.621 4.973 4.350 0.003 0.000 0.268 87 E C -1.137 175.491 176.600 0.047 0.000 0.879 87 E CA -0.747 55.578 56.400 -0.125 0.000 0.762 87 E CB 3.127 32.758 29.700 -0.115 0.000 1.199 87 E HN 0.344 nan 8.360 nan 0.000 0.422 88 L N 2.127 123.285 121.223 -0.108 0.000 2.313 88 L HA 0.332 4.674 4.340 0.003 0.000 0.283 88 L C -0.442 176.296 176.870 -0.220 0.000 1.013 88 L CA -0.944 53.699 54.840 -0.329 0.000 0.816 88 L CB 1.312 42.940 42.059 -0.718 0.000 1.236 88 L HN 0.494 nan 8.230 nan 0.000 0.419 89 D N 3.988 124.348 120.400 -0.067 0.000 2.374 89 D HA 0.148 4.790 4.640 0.003 0.000 0.240 89 D C 0.743 177.083 176.300 0.068 0.000 1.229 89 D CA -0.024 53.971 54.000 -0.009 0.000 0.895 89 D CB 1.022 41.844 40.800 0.037 0.000 1.046 89 D HN 0.428 nan 8.370 nan 0.000 0.498 90 L N 2.910 124.077 121.223 -0.094 0.000 2.610 90 L HA -0.005 4.337 4.340 0.003 0.000 0.232 90 L C 2.075 178.896 176.870 -0.081 0.000 1.149 90 L CA 0.635 55.392 54.840 -0.139 0.000 0.872 90 L CB -0.323 41.455 42.059 -0.470 0.000 0.992 90 L HN 0.435 nan 8.230 nan 0.000 0.447 91 T N -3.888 110.639 114.554 -0.046 0.000 3.107 91 T HA 0.164 4.516 4.350 0.003 0.000 0.249 91 T C 1.060 175.750 174.700 -0.017 0.000 1.096 91 T CA 0.253 62.334 62.100 -0.032 0.000 1.012 91 T CB 0.155 69.003 68.868 -0.033 0.000 0.977 91 T HN 0.237 nan 8.240 nan 0.000 0.527 92 G N 0.813 109.612 108.800 -0.003 0.000 2.574 92 G HA2 0.402 4.364 3.960 0.003 0.000 0.248 92 G HA3 0.402 4.364 3.960 0.003 0.000 0.248 92 G C -1.022 173.824 174.900 -0.090 0.000 1.422 92 G CA -0.574 44.513 45.100 -0.022 0.000 1.051 92 G HN 0.327 nan 8.290 nan 0.000 0.560 93 D N -0.179 120.136 120.400 -0.141 0.000 2.336 93 D HA 0.163 4.805 4.640 0.003 0.000 0.249 93 D C 1.579 177.590 176.300 -0.481 0.000 1.213 93 D CA -0.197 53.678 54.000 -0.208 0.000 0.870 93 D CB 0.645 41.358 40.800 -0.146 0.000 1.076 93 D HN 0.143 nan 8.370 nan 0.000 0.483 94 L N 2.948 123.911 121.223 -0.434 0.000 2.217 94 L HA -0.038 4.304 4.340 0.003 0.000 0.211 94 L C 2.105 178.656 176.870 -0.531 0.000 1.107 94 L CA 0.488 54.956 54.840 -0.620 0.000 0.783 94 L CB -0.229 41.764 42.059 -0.109 0.000 0.919 94 L HN 0.431 nan 8.230 nan 0.000 0.442 95 E N 0.539 120.568 120.200 -0.285 0.000 2.110 95 E HA -0.181 4.171 4.350 0.003 0.000 0.193 95 E C 2.404 178.920 176.600 -0.141 0.000 0.988 95 E CA 1.657 57.970 56.400 -0.146 0.000 0.804 95 E CB -0.145 29.504 29.700 -0.085 0.000 0.745 95 E HN 0.558 nan 8.360 nan 0.000 0.458 96 S N 0.657 116.223 115.700 -0.224 0.000 2.419 96 S HA -0.159 4.313 4.470 0.003 0.000 0.235 96 S C 1.856 176.493 174.600 0.061 0.000 1.019 96 S CA 0.923 59.068 58.200 -0.092 0.000 0.982 96 S CB -0.628 62.521 63.200 -0.086 0.000 0.789 96 S HN 0.095 nan 8.310 nan 0.000 0.490 97 F N 2.289 122.276 119.950 0.060 0.000 2.269 97 F HA 0.145 4.675 4.527 0.004 0.000 0.301 97 F C 2.230 178.076 175.800 0.076 0.000 1.082 97 F CA 0.106 58.150 58.000 0.073 0.000 1.360 97 F CB -0.889 38.208 39.000 0.161 0.000 1.041 97 F HN 0.241 nan 8.300 nan 0.000 0.512 98 K N 0.358 120.886 120.400 0.214 0.000 2.360 98 K HA -0.114 4.208 4.320 0.003 0.000 0.201 98 K C 1.083 177.736 176.600 0.089 0.000 1.046 98 K CA 0.984 57.350 56.287 0.132 0.000 0.945 98 K CB -0.164 32.382 32.500 0.077 0.000 0.750 98 K HN 0.227 nan 8.250 nan 0.000 0.464 99 K N 0.744 121.195 120.400 0.085 0.000 2.593 99 K HA 0.141 4.463 4.320 0.003 0.000 0.208 99 K C -0.324 176.315 176.600 0.065 0.000 1.051 99 K CA -0.018 56.306 56.287 0.061 0.000 1.111 99 K CB 0.744 33.270 32.500 0.044 0.000 0.849 99 K HN 0.094 nan 8.250 nan 0.000 0.479 100 Q N -0.581 119.264 119.800 0.076 0.000 2.544 100 Q HA 0.479 4.821 4.340 0.003 0.000 0.291 100 Q C -1.188 174.810 176.000 -0.003 0.000 1.068 100 Q CA -0.838 54.986 55.803 0.036 0.000 0.785 100 Q CB 2.666 31.424 28.738 0.033 0.000 1.481 100 Q HN -0.021 nan 8.270 nan 0.000 0.430 101 S N -0.068 115.597 115.700 -0.059 0.000 2.537 101 S HA 0.679 5.150 4.470 0.003 0.000 0.271 101 S C -1.930 172.640 174.600 -0.051 0.000 1.148 101 S CA -0.560 57.607 58.200 -0.054 0.000 0.868 101 S CB 0.671 63.895 63.200 0.040 0.000 1.115 101 S HN 0.376 nan 8.310 nan 0.000 0.461 102 F N 2.093 122.154 119.950 0.186 0.000 2.399 102 F HA 0.576 5.105 4.527 0.003 0.000 0.334 102 F C 0.354 176.234 175.800 0.134 0.000 1.097 102 F CA -0.904 57.189 58.000 0.154 0.000 1.076 102 F CB 1.424 40.527 39.000 0.171 0.000 1.162 102 F HN 0.231 nan 8.300 nan 0.000 0.495 103 V N 4.848 124.967 119.914 0.342 0.000 2.472 103 V HA 0.469 4.591 4.120 0.003 0.000 0.290 103 V C -0.109 176.102 176.094 0.195 0.000 1.037 103 V CA -0.709 61.718 62.300 0.211 0.000 0.908 103 V CB 1.571 33.511 31.823 0.195 0.000 0.985 103 V HN 0.511 nan 8.190 nan 0.000 0.454 104 L N 4.030 125.238 121.223 -0.025 0.000 2.381 104 L HA 0.562 4.904 4.340 0.003 0.000 0.268 104 L C -0.066 176.441 176.870 -0.605 0.000 0.997 104 L CA -0.753 53.922 54.840 -0.275 0.000 0.818 104 L CB 2.186 44.126 42.059 -0.199 0.000 1.310 104 L HN 0.552 nan 8.230 nan 0.000 0.416 105 K N 2.756 122.382 120.400 -1.290 0.000 2.350 105 K HA 0.132 4.454 4.320 0.003 0.000 0.279 105 K C -0.002 176.327 176.600 -0.452 0.000 1.027 105 K CA -0.414 55.281 56.287 -0.987 0.000 0.969 105 K CB 0.808 32.454 32.500 -1.423 0.000 0.954 105 K HN 0.672 nan 8.250 nan 0.000 0.474 106 E N 2.597 122.632 120.200 -0.274 0.000 2.437 106 E HA 0.032 4.384 4.350 0.003 0.000 0.263 106 E C 0.654 177.202 176.600 -0.088 0.000 1.030 106 E CA 0.289 56.608 56.400 -0.135 0.000 0.934 106 E CB 0.237 29.886 29.700 -0.085 0.000 0.943 106 E HN 0.834 nan 8.360 nan 0.000 0.444 107 G N 1.395 110.177 108.800 -0.030 0.000 2.189 107 G HA2 -0.351 3.611 3.960 0.003 0.000 0.267 107 G HA3 -0.351 3.611 3.960 0.003 0.000 0.267 107 G C 0.382 175.309 174.900 0.044 0.000 0.975 107 G CA 0.365 45.470 45.100 0.008 0.000 0.644 107 G HN 1.157 nan 8.290 nan 0.000 0.537 108 V N -1.790 118.158 119.914 0.056 0.000 2.732 108 V HA 0.679 4.801 4.120 0.003 0.000 0.297 108 V C 0.459 176.685 176.094 0.221 0.000 1.060 108 V CA -1.061 61.322 62.300 0.137 0.000 1.038 108 V CB 1.471 33.417 31.823 0.204 0.000 1.003 108 V HN 0.327 nan 8.190 nan 0.000 0.481 109 E N 3.373 123.682 120.200 0.182 0.000 2.360 109 E HA 0.452 4.804 4.350 0.003 0.000 0.269 109 E C -1.039 175.708 176.600 0.246 0.000 1.022 109 E CA 0.028 56.516 56.400 0.147 0.000 0.887 109 E CB 0.890 30.629 29.700 0.065 0.000 0.990 109 E HN 0.862 nan 8.360 nan 0.000 0.426 110 Y N -0.206 120.124 120.300 0.050 0.000 2.625 110 Y HA 0.649 5.200 4.550 0.002 0.000 0.338 110 Y C -1.017 174.893 175.900 0.016 0.000 1.123 110 Y CA -1.458 56.667 58.100 0.042 0.000 1.046 110 Y CB 1.161 39.665 38.460 0.073 0.000 1.299 110 Y HN 0.271 nan 8.280 nan 0.000 0.464 111 R N 1.225 121.747 120.500 0.035 0.000 2.807 111 R HA 0.712 5.054 4.340 0.003 0.000 0.276 111 R C -1.712 174.616 176.300 0.048 0.000 0.979 111 R CA -1.009 55.042 56.100 -0.080 0.000 0.928 111 R CB 2.510 32.730 30.300 -0.132 0.000 1.191 111 R HN 0.638 nan 8.270 nan 0.000 0.471 112 I N 1.339 121.899 120.570 -0.016 0.000 2.353 112 I HA 0.303 4.475 4.170 0.003 0.000 0.293 112 I C -0.096 175.918 176.117 -0.171 0.000 0.992 112 I CA -0.187 61.114 61.300 0.001 0.000 1.268 112 I CB 1.294 39.400 38.000 0.177 0.000 1.387 112 I HN 0.321 nan 8.210 nan 0.000 0.478 113 K N 6.569 126.874 120.400 -0.157 0.000 2.358 113 K HA 0.570 4.892 4.320 0.003 0.000 0.260 113 K C -1.374 175.142 176.600 -0.140 0.000 0.956 113 K CA -0.579 55.602 56.287 -0.176 0.000 0.834 113 K CB 1.004 33.413 32.500 -0.152 0.000 1.102 113 K HN 0.438 nan 8.250 nan 0.000 0.431 114 I N 3.184 123.709 120.570 -0.075 0.000 2.339 114 I HA 0.204 4.376 4.170 0.003 0.000 0.290 114 I C -0.236 175.905 176.117 0.040 0.000 0.994 114 I CA -0.514 60.742 61.300 -0.073 0.000 1.191 114 I CB 1.350 39.262 38.000 -0.147 0.000 1.343 114 I HN 0.528 nan 8.210 nan 0.000 0.458 115 S N 7.554 123.217 115.700 -0.061 0.000 2.442 115 S HA 0.769 5.241 4.470 0.003 0.000 0.297 115 S C -0.495 174.083 174.600 -0.036 0.000 1.131 115 S CA -0.464 57.693 58.200 -0.071 0.000 1.092 115 S CB 0.776 63.898 63.200 -0.129 0.000 0.998 115 S HN 0.458 nan 8.310 nan 0.000 0.478 116 F N 0.554 120.375 119.950 -0.215 0.000 2.668 116 F HA 0.778 5.306 4.527 0.003 0.000 0.309 116 F C -0.814 174.942 175.800 -0.073 0.000 1.117 116 F CA -1.490 56.377 58.000 -0.222 0.000 0.951 116 F CB 1.267 40.020 39.000 -0.413 0.000 1.323 116 F HN 0.523 nan 8.300 nan 0.000 0.451 117 R N 1.238 121.765 120.500 0.046 0.000 2.711 117 R HA 0.898 5.240 4.340 0.003 0.000 0.284 117 R C -2.146 174.267 176.300 0.188 0.000 0.968 117 R CA -1.104 55.003 56.100 0.012 0.000 0.924 117 R CB 2.111 32.379 30.300 -0.054 0.000 1.162 117 R HN 0.583 nan 8.270 nan 0.000 0.465 118 V N 2.973 123.016 119.914 0.216 0.000 2.378 118 V HA 0.184 4.306 4.120 0.003 0.000 0.288 118 V C -0.148 176.034 176.094 0.146 0.000 1.016 118 V CA -0.834 61.610 62.300 0.240 0.000 0.840 118 V CB 1.303 33.341 31.823 0.359 0.000 0.994 118 V HN 0.835 nan 8.190 nan 0.000 0.431 119 N N 2.930 121.696 118.700 0.111 0.000 2.387 119 N HA 0.080 4.822 4.740 0.003 0.000 0.176 119 N C 1.586 177.140 175.510 0.074 0.000 1.022 119 N CA 0.734 53.828 53.050 0.074 0.000 0.883 119 N CB 0.358 38.882 38.487 0.061 0.000 1.019 119 N HN 0.589 nan 8.380 nan 0.000 0.435 120 R N 0.214 120.767 120.500 0.087 0.000 2.197 120 R HA 0.127 4.469 4.340 0.003 0.000 0.188 120 R C -0.427 175.921 176.300 0.080 0.000 1.015 120 R CA 0.456 56.601 56.100 0.075 0.000 1.132 120 R CB 0.766 31.108 30.300 0.070 0.000 1.134 120 R HN 0.278 nan 8.270 nan 0.000 0.560 121 E N -0.186 120.071 120.200 0.095 0.000 2.430 121 E HA 0.250 4.602 4.350 0.003 0.000 0.279 121 E C -1.004 175.661 176.600 0.108 0.000 1.003 121 E CA -0.812 55.642 56.400 0.091 0.000 0.801 121 E CB 1.357 31.103 29.700 0.076 0.000 1.313 121 E HN -0.008 nan 8.360 nan 0.000 0.459 122 I N 1.520 122.147 120.570 0.095 0.000 2.668 122 I HA 0.029 4.201 4.170 0.003 0.000 0.285 122 I C -0.469 175.705 176.117 0.095 0.000 1.168 122 I CA 0.011 61.368 61.300 0.095 0.000 1.424 122 I CB 0.486 38.525 38.000 0.065 0.000 1.377 122 I HN 0.263 nan 8.210 nan 0.000 0.560 123 V N 6.179 126.160 119.914 0.112 0.000 2.417 123 V HA 0.410 4.532 4.120 0.003 0.000 0.291 123 V C 0.124 176.269 176.094 0.086 0.000 1.024 123 V CA -0.492 61.869 62.300 0.102 0.000 0.861 123 V CB 1.592 33.471 31.823 0.094 0.000 0.985 123 V HN 0.871 nan 8.190 nan 0.000 0.436 124 S N 2.529 118.264 115.700 0.059 0.000 2.621 124 S HA 0.768 5.240 4.470 0.003 0.000 0.302 124 S C 0.796 175.407 174.600 0.019 0.000 1.093 124 S CA 0.036 58.257 58.200 0.035 0.000 1.017 124 S CB 1.677 64.890 63.200 0.023 0.000 1.077 124 S HN 2.267 nan 8.310 nan 0.000 0.517 125 G N 1.351 110.152 108.800 0.002 0.000 2.249 125 G HA2 -0.236 3.726 3.960 0.003 0.000 0.273 125 G HA3 -0.236 3.726 3.960 0.003 0.000 0.273 125 G C 0.116 174.976 174.900 -0.066 0.000 1.036 125 G CA 0.392 45.479 45.100 -0.021 0.000 0.824 125 G HN 0.759 nan 8.290 nan 0.000 0.504 126 M N -0.701 118.843 119.600 -0.093 0.000 2.252 126 M HA 0.293 4.775 4.480 0.003 0.000 0.329 126 M C 0.616 176.718 176.300 -0.331 0.000 1.101 126 M CA 1.016 56.151 55.300 -0.274 0.000 1.117 126 M CB 0.805 33.173 32.600 -0.387 0.000 1.563 126 M HN 0.273 nan 8.290 nan 0.000 0.445 127 K N 2.154 122.261 120.400 -0.489 0.000 2.550 127 K HA 0.308 4.630 4.320 0.003 0.000 0.252 127 K C -2.219 174.183 176.600 -0.331 0.000 0.943 127 K CA -0.645 55.446 56.287 -0.327 0.000 0.806 127 K CB 1.946 34.340 32.500 -0.177 0.000 1.289 127 K HN 0.558 nan 8.250 nan 0.000 0.435 128 Y N 5.363 125.507 120.300 -0.260 0.000 2.335 128 Y HA 0.548 5.100 4.550 0.003 0.000 0.338 128 Y C -1.150 174.803 175.900 0.088 0.000 0.977 128 Y CA -0.882 57.225 58.100 0.012 0.000 1.114 128 Y CB 0.807 39.384 38.460 0.194 0.000 1.182 128 Y HN 0.433 nan 8.280 nan 0.000 0.463 129 I N 5.872 126.118 120.570 -0.540 0.000 2.509 129 I HA 0.429 4.601 4.170 0.003 0.000 0.293 129 I C -0.989 174.673 176.117 -0.757 0.000 1.020 129 I CA -0.895 60.039 61.300 -0.610 0.000 1.088 129 I CB 2.215 39.987 38.000 -0.380 0.000 1.267 129 I HN 0.481 nan 8.210 nan 0.000 0.430 130 Q N 4.736 124.121 119.800 -0.691 0.000 2.304 130 Q HA 0.437 4.779 4.340 0.003 0.000 0.270 130 Q C -1.403 174.334 176.000 -0.438 0.000 1.035 130 Q CA -0.743 54.807 55.803 -0.420 0.000 0.781 130 Q CB 2.494 31.140 28.738 -0.154 0.000 1.261 130 Q HN 0.555 nan 8.270 nan 0.000 0.444 131 H N 1.599 120.644 119.070 -0.042 0.000 2.511 131 H HA 0.359 4.917 4.556 0.003 0.000 0.328 131 H C -0.640 174.729 175.328 0.068 0.000 1.044 131 H CA -0.354 55.763 56.048 0.116 0.000 1.212 131 H CB 1.651 31.519 29.762 0.177 0.000 1.428 131 H HN 0.444 nan 8.280 nan 0.000 0.483 132 T N 4.256 118.853 114.554 0.072 0.000 2.797 132 T HA 0.401 4.753 4.350 0.003 0.000 0.279 132 T C -0.636 174.013 174.700 -0.085 0.000 0.991 132 T CA -0.582 61.535 62.100 0.029 0.000 0.979 132 T CB 0.587 69.439 68.868 -0.027 0.000 0.943 132 T HN 0.328 nan 8.240 nan 0.000 0.444 133 Y N 1.130 121.513 120.300 0.138 0.000 2.536 133 Y HA 0.751 5.303 4.550 0.004 0.000 0.347 133 Y C 0.194 176.141 175.900 0.079 0.000 1.000 133 Y CA -1.424 56.752 58.100 0.127 0.000 1.051 133 Y CB 1.704 40.199 38.460 0.059 0.000 1.259 133 Y HN 0.412 nan 8.280 nan 0.000 0.468 134 R N 1.133 121.728 120.500 0.159 0.000 2.483 134 R HA 0.390 4.732 4.340 0.003 0.000 0.303 134 R C -1.573 174.696 176.300 -0.051 0.000 0.987 134 R CA -1.226 54.784 56.100 -0.151 0.000 0.881 134 R CB -0.193 29.990 30.300 -0.195 0.000 1.177 134 R HN 0.680 nan 8.270 nan 0.000 0.451 135 Y N 3.413 123.693 120.300 -0.033 0.000 3.225 135 Y HA -0.318 4.234 4.550 0.003 0.000 0.211 135 Y C 1.416 177.334 175.900 0.031 0.000 1.223 135 Y CA 0.913 59.005 58.100 -0.015 0.000 1.284 135 Y CB -1.236 37.206 38.460 -0.031 0.000 1.367 135 Y HN 1.071 nan 8.280 nan 0.000 0.566 136 G N -1.727 107.174 108.800 0.169 0.000 2.184 136 G HA2 -0.306 3.656 3.960 0.003 0.000 0.264 136 G HA3 -0.306 3.656 3.960 0.003 0.000 0.264 136 G C -0.044 175.020 174.900 0.274 0.000 0.975 136 G CA 0.044 45.229 45.100 0.143 0.000 0.642 136 G HN 0.518 nan 8.290 nan 0.000 0.536 137 V N 1.422 121.510 119.914 0.290 0.000 2.432 137 V HA 0.434 4.556 4.120 0.003 0.000 0.275 137 V C 0.470 176.744 176.094 0.300 0.000 1.043 137 V CA -1.153 61.305 62.300 0.263 0.000 0.925 137 V CB 1.266 33.191 31.823 0.170 0.000 0.985 137 V HN 0.265 nan 8.190 nan 0.000 0.466 138 Y N 6.474 126.807 120.300 0.055 0.000 2.496 138 Y HA 0.278 4.831 4.550 0.004 0.000 0.334 138 Y C 0.871 176.663 175.900 -0.180 0.000 1.080 138 Y CA -0.690 57.218 58.100 -0.319 0.000 1.355 138 Y CB 0.685 39.017 38.460 -0.214 0.000 1.193 138 Y HN 0.677 nan 8.280 nan 0.000 0.523 139 I N 0.454 120.926 120.570 -0.164 0.000 4.592 139 I HA 0.461 4.633 4.170 0.003 0.000 0.329 139 I C -0.712 175.266 176.117 -0.232 0.000 1.309 139 I CA -0.146 61.056 61.300 -0.163 0.000 1.243 139 I CB 1.047 39.039 38.000 -0.013 0.000 1.241 139 I HN 0.404 nan 8.210 nan 0.000 0.434 140 D N 0.261 120.494 120.400 -0.278 0.000 2.837 140 D HA 0.364 5.006 4.640 0.003 0.000 0.220 140 D C -1.836 174.365 176.300 -0.165 0.000 1.236 140 D CA -0.335 53.532 54.000 -0.223 0.000 0.838 140 D CB 2.111 42.831 40.800 -0.132 0.000 1.647 140 D HN 0.142 nan 8.370 nan 0.000 0.486 141 Y N 2.224 122.357 120.300 -0.278 0.000 2.328 141 Y HA 0.618 5.170 4.550 0.003 0.000 0.336 141 Y C -1.251 174.509 175.900 -0.234 0.000 0.960 141 Y CA -0.237 57.739 58.100 -0.207 0.000 1.134 141 Y CB 1.910 40.275 38.460 -0.157 0.000 1.166 141 Y HN 0.290 nan 8.280 nan 0.000 0.464 142 T N 6.326 120.366 114.554 -0.856 0.000 2.879 142 T HA 0.342 4.694 4.350 0.003 0.000 0.290 142 T C -1.720 172.297 174.700 -1.137 0.000 0.993 142 T CA -0.798 60.816 62.100 -0.809 0.000 0.975 142 T CB 0.960 69.513 68.868 -0.525 0.000 0.981 142 T HN 0.653 nan 8.240 nan 0.000 0.439 143 D N 1.222 121.043 120.400 -0.966 0.000 2.575 143 D HA 0.446 5.088 4.640 0.003 0.000 0.236 143 D C -1.435 174.507 176.300 -0.597 0.000 1.075 143 D CA -0.735 52.832 54.000 -0.721 0.000 0.860 143 D CB 0.893 41.441 40.800 -0.420 0.000 1.475 143 D HN 0.415 nan 8.370 nan 0.000 0.474 144 Y N 0.261 120.540 120.300 -0.034 0.000 2.409 144 Y HA 0.319 4.871 4.550 0.002 0.000 0.343 144 Y C 0.744 176.628 175.900 -0.027 0.000 0.973 144 Y CA -1.319 56.833 58.100 0.087 0.000 1.064 144 Y CB 1.967 40.647 38.460 0.368 0.000 1.207 144 Y HN 0.248 nan 8.280 nan 0.000 0.452 145 M N 3.615 123.302 119.600 0.145 0.000 2.217 145 M HA 0.130 4.612 4.480 0.003 0.000 0.352 145 M C -0.429 175.862 176.300 -0.015 0.000 1.376 145 M CA 0.428 55.750 55.300 0.038 0.000 1.107 145 M CB 0.942 33.582 32.600 0.067 0.000 1.723 145 M HN 0.792 nan 8.290 nan 0.000 0.461 146 V N 4.452 124.238 119.914 -0.213 0.000 2.788 146 V HA 0.366 4.488 4.120 0.003 0.000 0.241 146 V C 1.220 177.406 176.094 0.153 0.000 1.083 146 V CA 1.131 63.245 62.300 -0.310 0.000 1.103 146 V CB -0.293 31.135 31.823 -0.658 0.000 0.800 146 V HN 1.131 nan 8.190 nan 0.000 0.476 147 G N 0.114 108.966 108.800 0.086 0.000 2.416 147 G HA2 -0.124 3.838 3.960 0.003 0.000 0.203 147 G HA3 -0.124 3.838 3.960 0.003 0.000 0.203 147 G C -0.399 174.563 174.900 0.102 0.000 1.227 147 G CA -0.157 44.992 45.100 0.082 0.000 1.041 147 G HN 0.342 nan 8.290 nan 0.000 0.546 148 S N -0.021 115.639 115.700 -0.066 0.000 2.451 148 S HA 0.766 5.238 4.470 0.003 0.000 0.301 148 S C -1.262 173.152 174.600 -0.311 0.000 1.116 148 S CA -0.191 57.967 58.200 -0.070 0.000 1.093 148 S CB 1.156 64.308 63.200 -0.080 0.000 1.017 148 S HN 0.567 nan 8.310 nan 0.000 0.482 149 Y N 0.336 120.601 120.300 -0.059 0.000 2.433 149 Y HA 0.578 5.129 4.550 0.003 0.000 0.337 149 Y C 0.621 176.523 175.900 0.003 0.000 1.026 149 Y CA -0.841 57.176 58.100 -0.138 0.000 1.037 149 Y CB 1.909 40.215 38.460 -0.257 0.000 1.245 149 Y HN 0.784 nan 8.280 nan 0.000 0.443 150 G N 2.442 111.351 108.800 0.183 0.000 2.491 150 G HA2 0.607 4.569 3.960 0.003 0.000 0.327 150 G HA3 0.607 4.569 3.960 0.003 0.000 0.327 150 G C -2.888 172.188 174.900 0.293 0.000 1.189 150 G CA -2.020 43.199 45.100 0.198 0.000 0.956 150 G HN 0.296 nan 8.290 nan 0.000 0.491 151 P HA 0.252 nan 4.420 nan 0.000 0.271 151 P C -0.537 176.845 177.300 0.137 0.000 1.218 151 P CA -0.027 63.176 63.100 0.172 0.000 0.780 151 P CB 1.292 33.057 31.700 0.109 0.000 0.901 152 R N 1.094 121.635 120.500 0.069 0.000 2.664 152 R HA 0.463 4.805 4.340 0.003 0.000 0.260 152 R C 0.676 176.916 176.300 -0.100 0.000 1.062 152 R CA -0.471 55.605 56.100 -0.038 0.000 0.902 152 R CB 0.913 31.123 30.300 -0.150 0.000 1.258 152 R HN 0.357 nan 8.270 nan 0.000 0.465 153 A N 2.265 125.025 122.820 -0.099 0.000 1.898 153 A HA -0.059 4.263 4.320 0.003 0.000 0.216 153 A C 0.621 178.111 177.584 -0.156 0.000 1.181 153 A CA 1.102 53.079 52.037 -0.100 0.000 0.620 153 A CB -0.309 18.647 19.000 -0.073 0.000 0.819 153 A HN 0.691 nan 8.150 nan 0.000 0.442 154 E N 1.118 121.192 120.200 -0.211 0.000 2.344 154 E HA 0.178 4.530 4.350 0.003 0.000 0.270 154 E C -0.147 176.195 176.600 -0.429 0.000 1.021 154 E CA -0.307 55.934 56.400 -0.265 0.000 0.887 154 E CB 0.394 29.946 29.700 -0.246 0.000 0.997 154 E HN 0.641 nan 8.360 nan 0.000 0.429 155 E N 3.243 123.232 120.200 -0.351 0.000 2.404 155 E HA -0.011 4.341 4.350 0.003 0.000 0.261 155 E C -1.030 175.248 176.600 -0.537 0.000 1.074 155 E CA -0.146 56.001 56.400 -0.421 0.000 0.917 155 E CB 0.440 29.975 29.700 -0.274 0.000 0.965 155 E HN 0.346 nan 8.360 nan 0.000 0.433 156 Y N 0.379 120.351 120.300 -0.548 0.000 2.376 156 Y HA 0.307 4.859 4.550 0.003 0.000 0.325 156 Y C 0.098 175.652 175.900 -0.577 0.000 1.199 156 Y CA -0.736 56.991 58.100 -0.621 0.000 1.206 156 Y CB 1.627 39.428 38.460 -1.099 0.000 1.229 156 Y HN 0.518 nan 8.280 nan 0.000 0.480 157 E N 2.119 122.281 120.200 -0.062 0.000 2.218 157 E HA 0.248 4.600 4.350 0.003 0.000 0.263 157 E C -1.776 174.942 176.600 0.198 0.000 0.879 157 E CA -0.727 55.686 56.400 0.022 0.000 0.762 157 E CB 1.790 31.476 29.700 -0.024 0.000 1.166 157 E HN 0.416 nan 8.360 nan 0.000 0.415 158 F N 4.466 124.513 119.950 0.161 0.000 2.415 158 F HA 0.462 4.991 4.527 0.004 0.000 0.348 158 F C -1.458 174.362 175.800 0.033 0.000 1.119 158 F CA -0.693 57.413 58.000 0.177 0.000 1.069 158 F CB 0.554 39.709 39.000 0.259 0.000 1.124 158 F HN 0.318 nan 8.300 nan 0.000 0.472 159 L N 6.011 126.664 121.223 -0.951 0.000 2.341 159 L HA 0.395 4.737 4.340 0.003 0.000 0.278 159 L C 0.157 176.322 176.870 -1.175 0.000 1.005 159 L CA -0.893 53.437 54.840 -0.851 0.000 0.818 159 L CB 2.242 44.064 42.059 -0.395 0.000 1.259 159 L HN 0.814 nan 8.230 nan 0.000 0.418 160 T N 0.880 114.891 114.554 -0.904 0.000 2.813 160 T HA 0.325 4.677 4.350 0.003 0.000 0.297 160 T C -2.251 172.256 174.700 -0.322 0.000 1.036 160 T CA -1.297 60.406 62.100 -0.661 0.000 1.044 160 T CB 0.691 69.130 68.868 -0.716 0.000 0.993 160 T HN 0.316 nan 8.240 nan 0.000 0.535 161 P HA 0.135 nan 4.420 nan 0.000 0.272 161 P C -0.161 177.081 177.300 -0.098 0.000 1.254 161 P CA -0.562 62.505 63.100 -0.055 0.000 0.795 161 P CB 0.207 31.937 31.700 0.050 0.000 1.022 162 V N 1.355 121.216 119.914 -0.089 0.000 2.572 162 V HA 0.051 4.173 4.120 0.003 0.000 0.291 162 V C 0.934 176.922 176.094 -0.176 0.000 1.039 162 V CA 0.604 62.822 62.300 -0.137 0.000 1.055 162 V CB -0.220 31.553 31.823 -0.083 0.000 0.969 162 V HN 0.481 nan 8.190 nan 0.000 0.482 163 E N 3.417 123.389 120.200 -0.379 0.000 2.281 163 E HA 0.594 4.946 4.350 0.003 0.000 0.262 163 E C -0.780 175.579 176.600 -0.401 0.000 0.933 163 E CA -0.719 55.405 56.400 -0.460 0.000 0.809 163 E CB 2.335 31.575 29.700 -0.768 0.000 1.242 163 E HN 0.667 nan 8.360 nan 0.000 0.418 164 E N 0.254 120.371 120.200 -0.138 0.000 2.234 164 E HA 0.511 4.863 4.350 0.003 0.000 0.266 164 E C -0.952 175.783 176.600 0.225 0.000 0.877 164 E CA -0.815 55.630 56.400 0.075 0.000 0.758 164 E CB 2.240 31.961 29.700 0.036 0.000 1.170 164 E HN 0.543 nan 8.360 nan 0.000 0.415 165 A N 4.617 127.629 122.820 0.320 0.000 2.520 165 A HA 0.220 4.542 4.320 0.003 0.000 0.235 165 A C -1.955 175.654 177.584 0.042 0.000 1.065 165 A CA -0.722 51.401 52.037 0.143 0.000 0.764 165 A CB -0.368 18.646 19.000 0.024 0.000 1.002 165 A HN 0.352 nan 8.150 nan 0.000 0.502 166 P HA 0.280 nan 4.420 nan 0.000 0.274 166 P C -0.754 176.541 177.300 -0.008 0.000 1.256 166 P CA -0.252 62.836 63.100 -0.019 0.000 0.795 166 P CB 0.748 32.420 31.700 -0.047 0.000 1.038 167 K N -0.454 119.947 120.400 0.002 0.000 2.422 167 K HA 0.593 4.915 4.320 0.003 0.000 0.251 167 K C -0.819 175.787 176.600 0.010 0.000 0.933 167 K CA -0.352 55.935 56.287 0.000 0.000 0.798 167 K CB 1.511 34.011 32.500 -0.000 0.000 1.238 167 K HN 0.908 nan 8.250 nan 0.000 0.428 168 G N 2.374 111.178 108.800 0.007 0.000 2.650 168 G HA2 -0.173 3.788 3.960 0.003 0.000 0.686 168 G HA3 -0.173 3.788 3.960 0.003 0.000 0.686 168 G C 0.035 174.947 174.900 0.019 0.000 1.205 168 G CA -0.124 44.983 45.100 0.012 0.000 0.781 168 G HN 0.671 nan 8.290 nan 0.000 0.648 169 M N 1.319 120.929 119.600 0.017 0.000 2.082 169 M HA -0.004 4.478 4.480 0.003 0.000 0.258 169 M C 2.304 178.623 176.300 0.031 0.000 1.069 169 M CA 2.398 57.710 55.300 0.020 0.000 1.102 169 M CB -0.645 31.964 32.600 0.016 0.000 1.336 169 M HN 0.634 nan 8.290 nan 0.000 0.404 170 L N 0.053 121.297 121.223 0.034 0.000 2.191 170 L HA -0.050 4.292 4.340 0.003 0.000 0.212 170 L C 2.360 179.268 176.870 0.063 0.000 1.103 170 L CA 1.878 56.744 54.840 0.044 0.000 0.769 170 L CB -1.483 40.600 42.059 0.039 0.000 0.908 170 L HN 0.479 nan 8.230 nan 0.000 0.438 171 A N -1.542 121.323 122.820 0.075 0.000 2.238 171 A HA 0.084 4.406 4.320 0.003 0.000 0.210 171 A C 1.343 179.033 177.584 0.177 0.000 1.179 171 A CA -0.128 51.990 52.037 0.135 0.000 0.827 171 A CB -0.223 18.838 19.000 0.102 0.000 0.856 171 A HN 0.224 nan 8.150 nan 0.000 0.488 172 R N -0.746 119.810 120.500 0.094 0.000 2.707 172 R HA 0.471 4.813 4.340 0.003 0.000 0.270 172 R C 0.766 177.084 176.300 0.030 0.000 1.083 172 R CA 0.840 56.986 56.100 0.076 0.000 1.182 172 R CB 0.247 30.565 30.300 0.031 0.000 1.084 172 R HN 0.563 nan 8.270 nan 0.000 0.528 173 G N -0.101 108.709 108.800 0.017 0.000 2.434 173 G HA2 -0.201 3.761 3.960 0.003 0.000 0.671 173 G HA3 -0.201 3.761 3.960 0.003 0.000 0.671 173 G C -1.021 173.806 174.900 -0.120 0.000 1.280 173 G CA -0.505 44.545 45.100 -0.083 0.000 0.975 173 G HN 0.522 nan 8.290 nan 0.000 0.510 174 S N -0.409 115.151 115.700 -0.234 0.000 2.489 174 S HA 0.724 5.196 4.470 0.003 0.000 0.277 174 S C -0.723 173.651 174.600 -0.378 0.000 1.230 174 S CA -0.348 57.747 58.200 -0.175 0.000 1.053 174 S CB 0.146 63.276 63.200 -0.116 0.000 0.955 174 S HN 0.621 nan 8.310 nan 0.000 0.488 175 Y N 1.987 122.202 120.300 -0.142 0.000 2.429 175 Y HA 0.433 4.985 4.550 0.003 0.000 0.342 175 Y C 0.630 176.438 175.900 -0.153 0.000 1.004 175 Y CA -0.711 57.302 58.100 -0.146 0.000 1.075 175 Y CB 1.942 40.327 38.460 -0.124 0.000 1.214 175 Y HN 0.483 nan 8.280 nan 0.000 0.455 176 S N 3.430 119.150 115.700 0.034 0.000 2.499 176 S HA 0.603 5.075 4.470 0.003 0.000 0.279 176 S C -0.604 173.959 174.600 -0.062 0.000 1.219 176 S CA -0.483 57.697 58.200 -0.033 0.000 1.062 176 S CB -0.024 63.181 63.200 0.008 0.000 0.978 176 S HN 0.422 nan 8.310 nan 0.000 0.489 177 I N 3.916 124.284 120.570 -0.337 0.000 2.418 177 I HA 0.348 4.520 4.170 0.003 0.000 0.287 177 I C -0.215 175.755 176.117 -0.245 0.000 1.008 177 I CA -0.541 60.514 61.300 -0.407 0.000 1.104 177 I CB 1.676 39.085 38.000 -0.986 0.000 1.264 177 I HN 0.305 nan 8.210 nan 0.000 0.438 178 K N 4.756 125.158 120.400 0.003 0.000 2.268 178 K HA 0.438 4.760 4.320 0.003 0.000 0.276 178 K C -0.593 175.991 176.600 -0.026 0.000 1.080 178 K CA -0.286 56.015 56.287 0.024 0.000 0.910 178 K CB 1.291 33.847 32.500 0.093 0.000 1.163 178 K HN 0.491 nan 8.250 nan 0.000 0.465 179 S N 2.566 118.109 115.700 -0.261 0.000 2.541 179 S HA 0.446 4.918 4.470 0.003 0.000 0.283 179 S C -0.345 173.950 174.600 -0.508 0.000 1.196 179 S CA -0.745 57.130 58.200 -0.542 0.000 1.062 179 S CB 0.926 63.494 63.200 -1.052 0.000 1.009 179 S HN 0.454 nan 8.310 nan 0.000 0.502 180 R N 1.406 121.734 120.500 -0.287 0.000 2.515 180 R HA 0.346 4.688 4.340 0.003 0.000 0.291 180 R C -1.723 174.717 176.300 0.232 0.000 1.046 180 R CA -0.375 55.732 56.100 0.012 0.000 0.914 180 R CB 1.500 31.828 30.300 0.046 0.000 1.191 180 R HN 0.576 nan 8.270 nan 0.000 0.435 181 F N 2.403 122.530 119.950 0.294 0.000 2.361 181 F HA 0.456 4.985 4.527 0.003 0.000 0.364 181 F C 0.058 176.013 175.800 0.259 0.000 1.117 181 F CA 0.191 58.388 58.000 0.327 0.000 1.071 181 F CB 1.429 40.671 39.000 0.403 0.000 1.188 181 F HN 0.413 nan 8.300 nan 0.000 0.464 182 T N 3.158 117.646 114.554 -0.109 0.000 2.591 182 T HA 0.584 4.936 4.350 0.003 0.000 0.274 182 T C -1.603 173.028 174.700 -0.115 0.000 0.945 182 T CA -0.241 61.832 62.100 -0.044 0.000 1.087 182 T CB 1.231 70.075 68.868 -0.039 0.000 1.416 182 T HN 0.703 nan 8.240 nan 0.000 0.514 183 D N -1.066 119.297 120.400 -0.062 0.000 2.851 183 D HA 0.256 4.898 4.640 0.003 0.000 0.339 183 D C 0.168 176.452 176.300 -0.027 0.000 1.347 183 D CA -0.210 53.768 54.000 -0.037 0.000 0.888 183 D CB -0.315 40.540 40.800 0.092 0.000 1.431 183 D HN 0.506 nan 8.370 nan 0.000 0.509 184 D N -0.781 119.613 120.400 -0.010 0.000 2.178 184 D HA -0.142 4.500 4.640 0.003 0.000 0.201 184 D C 0.544 176.842 176.300 -0.003 0.000 0.980 184 D CA 1.078 55.074 54.000 -0.006 0.000 0.842 184 D CB -0.417 40.383 40.800 -0.001 0.000 0.948 184 D HN 0.341 nan 8.370 nan 0.000 0.472 185 D N 0.410 120.812 120.400 0.002 0.000 2.336 185 D HA 0.001 4.643 4.640 0.003 0.000 0.229 185 D C 0.232 176.518 176.300 -0.023 0.000 1.061 185 D CA 0.146 54.143 54.000 -0.004 0.000 0.875 185 D CB -0.029 40.775 40.800 0.005 0.000 0.904 185 D HN 0.292 nan 8.370 nan 0.000 0.525 186 K N -0.164 120.216 120.400 -0.033 0.000 3.071 186 K HA -0.129 4.193 4.320 0.003 0.000 0.265 186 K C -0.409 176.140 176.600 -0.084 0.000 1.060 186 K CA 0.451 56.711 56.287 -0.045 0.000 0.767 186 K CB -2.079 30.407 32.500 -0.023 0.000 1.241 186 K HN 0.107 nan 8.250 nan 0.000 0.486 187 T N 0.848 115.306 114.554 -0.160 0.000 2.901 187 T HA 0.044 4.396 4.350 0.003 0.000 0.301 187 T C 0.221 174.713 174.700 -0.346 0.000 1.012 187 T CA -0.438 61.486 62.100 -0.293 0.000 1.135 187 T CB 0.904 69.459 68.868 -0.522 0.000 0.936 187 T HN 0.121 nan 8.240 nan 0.000 0.539 188 D N 1.119 121.403 120.400 -0.195 0.000 2.517 188 D HA 0.071 4.712 4.640 0.003 0.000 0.220 188 D C 1.217 177.513 176.300 -0.008 0.000 1.158 188 D CA -0.298 53.672 54.000 -0.050 0.000 0.992 188 D CB -0.010 40.804 40.800 0.024 0.000 1.058 188 D HN 0.516 nan 8.370 nan 0.000 0.516 189 H N 1.948 121.134 119.070 0.194 0.000 2.353 189 H HA 0.054 4.612 4.556 0.003 0.000 0.300 189 H C 0.383 175.870 175.328 0.266 0.000 1.090 189 H CA 0.750 56.942 56.048 0.241 0.000 1.327 189 H CB 0.399 30.368 29.762 0.345 0.000 1.383 189 H HN 0.283 nan 8.280 nan 0.000 0.508 190 L N -0.497 121.012 121.223 0.476 0.000 2.643 190 L HA 0.284 4.626 4.340 0.003 0.000 0.257 190 L C -1.217 176.031 176.870 0.630 0.000 0.922 190 L CA -0.208 54.924 54.840 0.486 0.000 0.909 190 L CB 2.371 44.690 42.059 0.433 0.000 1.424 190 L HN -0.177 nan 8.230 nan 0.000 0.422 191 S N 2.838 118.858 115.700 0.534 0.000 2.502 191 S HA 0.887 5.359 4.470 0.003 0.000 0.304 191 S C -1.786 173.151 174.600 0.560 0.000 1.097 191 S CA -0.373 58.069 58.200 0.404 0.000 1.045 191 S CB 1.240 64.570 63.200 0.216 0.000 1.019 191 S HN 0.635 nan 8.310 nan 0.000 0.481 192 W N 1.827 123.292 121.300 0.275 0.000 3.066 192 W HA 0.732 5.394 4.660 0.003 0.000 0.330 192 W C -1.576 175.171 176.519 0.380 0.000 1.253 192 W CA -0.726 56.807 57.345 0.313 0.000 1.187 192 W CB 0.623 30.310 29.460 0.378 0.000 1.434 192 W HN 0.547 nan 8.180 nan 0.000 0.572 193 E N 2.681 123.186 120.200 0.508 0.000 2.234 193 E HA 0.507 4.859 4.350 0.003 0.000 0.266 193 E C -0.898 176.059 176.600 0.594 0.000 0.877 193 E CA -0.767 55.844 56.400 0.352 0.000 0.758 193 E CB 1.591 31.386 29.700 0.157 0.000 1.170 193 E HN 0.583 nan 8.360 nan 0.000 0.415 194 W N 2.597 124.051 121.300 0.256 0.000 3.038 194 W HA 0.560 5.222 4.660 0.003 0.000 0.347 194 W C -1.385 175.211 176.519 0.128 0.000 1.219 194 W CA -0.939 56.536 57.345 0.216 0.000 1.142 194 W CB 0.403 29.995 29.460 0.219 0.000 1.484 194 W HN 0.290 nan 8.180 nan 0.000 0.586 195 N N 1.483 120.299 118.700 0.193 0.000 2.258 195 N HA 0.508 5.250 4.740 0.003 0.000 0.299 195 N C -1.821 173.769 175.510 0.133 0.000 1.047 195 N CA -0.585 52.477 53.050 0.020 0.000 0.814 195 N CB 2.882 41.393 38.487 0.040 0.000 1.413 195 N HN 0.391 nan 8.380 nan 0.000 0.478 196 L N 1.514 122.763 121.223 0.045 0.000 2.319 196 L HA 0.475 4.817 4.340 0.003 0.000 0.281 196 L C -0.601 176.366 176.870 0.162 0.000 1.005 196 L CA -0.116 54.822 54.840 0.162 0.000 0.828 196 L CB 1.331 43.422 42.059 0.053 0.000 1.227 196 L HN 0.429 nan 8.230 nan 0.000 0.415 197 T N 6.359 121.004 114.554 0.152 0.000 2.749 197 T HA 0.553 4.905 4.350 0.003 0.000 0.287 197 T C -0.138 174.609 174.700 0.078 0.000 0.970 197 T CA -0.296 61.873 62.100 0.116 0.000 0.980 197 T CB 0.772 69.689 68.868 0.082 0.000 0.924 197 T HN 0.287 nan 8.240 nan 0.000 0.456 198 I N 4.164 124.789 120.570 0.093 0.000 2.321 198 I HA 0.434 4.606 4.170 0.003 0.000 0.291 198 I C 0.445 176.557 176.117 -0.008 0.000 0.998 198 I CA -0.573 60.739 61.300 0.020 0.000 1.227 198 I CB 0.902 38.939 38.000 0.062 0.000 1.368 198 I HN 0.504 nan 8.210 nan 0.000 0.466 199 K N 4.407 124.756 120.400 -0.084 0.000 2.400 199 K HA 0.377 4.699 4.320 0.003 0.000 0.246 199 K C 0.664 177.186 176.600 -0.131 0.000 0.995 199 K CA -0.908 55.329 56.287 -0.085 0.000 0.840 199 K CB 2.673 35.127 32.500 -0.076 0.000 1.293 199 K HN 0.315 nan 8.250 nan 0.000 0.445 200 K N 0.483 120.831 120.400 -0.087 0.000 2.097 200 K HA -0.090 4.232 4.320 0.003 0.000 0.206 200 K C -0.265 176.258 176.600 -0.128 0.000 1.049 200 K CA 1.607 57.843 56.287 -0.084 0.000 0.933 200 K CB 0.281 32.758 32.500 -0.039 0.000 0.717 200 K HN 0.454 nan 8.250 nan 0.000 0.442 201 D N -2.234 118.085 120.400 -0.135 0.000 2.552 201 D HA 0.124 4.766 4.640 0.003 0.000 0.239 201 D C -0.778 175.427 176.300 -0.158 0.000 1.139 201 D CA -0.583 53.334 54.000 -0.138 0.000 0.914 201 D CB 0.734 41.529 40.800 -0.008 0.000 1.461 201 D HN -0.022 nan 8.370 nan 0.000 0.462 202 W N 0.000 121.315 121.300 0.024 0.000 2.388 202 W HA 0.000 4.662 4.660 0.003 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