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 3hie_1_C DATA FIRST_RESID 78 DATA SEQUENCE LAEQYERDRK AIINCCFSRP DHKTGEPPNN YITHVRIIED SKFPSSRPPP DATA SEQUENCE DSKLENKKKR LLILSAKPNN AKLIQIHKAR ENSDGSFQIG RTWQLTELVR DATA SEQUENCE VEKDLEISEG FILTXSKKYY WETNSAKERT VFIKSLITLY IQTFEGHVPE DATA SEQUENCE LVNWDLSLFY LDER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 L HA 0.000 nan 4.340 nan 0.000 0.249 78 L C 0.000 176.915 176.870 0.075 0.000 1.165 78 L CA 0.000 54.873 54.840 0.054 0.000 0.813 78 L CB 0.000 42.083 42.059 0.039 0.000 0.961 79 A N 0.015 122.867 122.820 0.054 0.000 2.014 79 A HA -0.166 4.160 4.320 0.009 0.000 0.218 79 A C 1.643 179.299 177.584 0.121 0.000 1.163 79 A CA 1.814 53.888 52.037 0.061 0.000 0.652 79 A CB -0.182 18.822 19.000 0.007 0.000 0.808 79 A HN 0.469 nan 8.150 nan 0.000 0.449 80 E N 0.164 120.419 120.200 0.092 0.000 2.152 80 E HA -0.189 4.167 4.350 0.009 0.000 0.192 80 E C 2.169 178.834 176.600 0.109 0.000 0.983 80 E CA 1.233 57.687 56.400 0.091 0.000 0.818 80 E CB -0.363 29.371 29.700 0.057 0.000 0.758 80 E HN 0.711 nan 8.360 nan 0.000 0.467 81 Q N -0.346 119.521 119.800 0.112 0.000 2.062 81 Q HA -0.312 4.033 4.340 0.009 0.000 0.209 81 Q C 2.013 178.106 176.000 0.155 0.000 0.996 81 Q CA 1.999 57.872 55.803 0.118 0.000 0.859 81 Q CB -0.775 28.037 28.738 0.124 0.000 0.920 81 Q HN 0.525 nan 8.270 nan 0.000 0.415 82 Y N 1.278 121.624 120.300 0.078 0.000 2.207 82 Y HA -0.264 4.288 4.550 0.003 0.000 0.287 82 Y C 2.280 178.247 175.900 0.113 0.000 1.156 82 Y CA 2.259 60.430 58.100 0.117 0.000 1.182 82 Y CB -0.101 38.392 38.460 0.054 0.000 0.979 82 Y HN 0.407 nan 8.280 nan 0.000 0.521 83 E N 0.197 120.512 120.200 0.191 0.000 2.107 83 E HA -0.175 4.181 4.350 0.009 0.000 0.191 83 E C 2.367 178.953 176.600 -0.024 0.000 0.982 83 E CA 1.177 57.625 56.400 0.079 0.000 0.809 83 E CB -0.285 29.466 29.700 0.086 0.000 0.756 83 E HN 0.445 nan 8.360 nan 0.000 0.459 84 R N 0.520 121.021 120.500 0.002 0.000 2.113 84 R HA -0.212 4.133 4.340 0.009 0.000 0.231 84 R C 1.588 177.824 176.300 -0.107 0.000 1.129 84 R CA 2.426 58.511 56.100 -0.024 0.000 0.915 84 R CB -0.543 29.770 30.300 0.023 0.000 0.837 84 R HN 0.175 nan 8.270 nan 0.000 0.430 85 D N -0.143 120.180 120.400 -0.128 0.000 2.157 85 D HA -0.263 4.382 4.640 0.009 0.000 0.191 85 D C 1.907 177.854 176.300 -0.590 0.000 1.004 85 D CA 1.752 55.537 54.000 -0.357 0.000 0.854 85 D CB -0.443 40.133 40.800 -0.374 0.000 0.936 85 D HN 0.337 nan 8.370 nan 0.000 0.446 86 R N 0.858 121.077 120.500 -0.468 0.000 2.122 86 R HA -0.235 4.110 4.340 0.009 0.000 0.236 86 R C 2.123 178.095 176.300 -0.546 0.000 1.129 86 R CA 2.006 57.756 56.100 -0.584 0.000 0.925 86 R CB -0.104 29.951 30.300 -0.409 0.000 0.850 86 R HN 0.010 nan 8.270 nan 0.000 0.431 87 K N -0.210 119.988 120.400 -0.337 0.000 2.034 87 K HA -0.204 4.122 4.320 0.009 0.000 0.214 87 K C 2.010 178.469 176.600 -0.235 0.000 1.051 87 K CA 2.125 58.269 56.287 -0.238 0.000 0.931 87 K CB -0.369 32.050 32.500 -0.136 0.000 0.715 87 K HN 0.411 nan 8.250 nan 0.000 0.446 88 A N 0.494 123.162 122.820 -0.255 0.000 1.972 88 A HA -0.141 4.185 4.320 0.009 0.000 0.219 88 A C 2.126 179.536 177.584 -0.289 0.000 1.169 88 A CA 1.435 53.357 52.037 -0.192 0.000 0.635 88 A CB -0.606 18.355 19.000 -0.065 0.000 0.810 88 A HN 0.261 nan 8.150 nan 0.000 0.446 89 I N -0.927 119.330 120.570 -0.523 0.000 2.252 89 I HA -0.216 3.959 4.170 0.009 0.000 0.245 89 I C 2.243 178.312 176.117 -0.079 0.000 1.102 89 I CA 1.142 62.197 61.300 -0.408 0.000 1.385 89 I CB -0.284 37.422 38.000 -0.490 0.000 1.064 89 I HN 0.255 nan 8.210 nan 0.000 0.414 90 I N 1.023 121.525 120.570 -0.112 0.000 2.179 90 I HA -0.286 3.889 4.170 0.009 0.000 0.242 90 I C 2.107 178.239 176.117 0.025 0.000 1.088 90 I CA 1.457 62.788 61.300 0.052 0.000 1.357 90 I CB -0.425 37.521 38.000 -0.089 0.000 1.051 90 I HN 0.235 nan 8.210 nan 0.000 0.409 91 N N -0.295 118.375 118.700 -0.051 0.000 2.244 91 N HA -0.129 4.616 4.740 0.009 0.000 0.183 91 N C 1.771 177.256 175.510 -0.041 0.000 1.016 91 N CA 1.240 54.267 53.050 -0.039 0.000 0.866 91 N CB -0.495 37.965 38.487 -0.045 0.000 0.980 91 N HN 0.377 nan 8.380 nan 0.000 0.430 92 C N -1.132 118.135 119.300 -0.055 0.000 2.522 92 C HA 0.116 4.581 4.460 0.009 0.000 0.280 92 C C 2.161 177.067 174.990 -0.140 0.000 1.303 92 C CA 0.151 59.131 59.018 -0.062 0.000 1.709 92 C CB -0.462 27.272 27.740 -0.009 0.000 2.071 92 C HN 0.547 nan 8.230 nan 0.000 0.492 93 C N -1.962 117.200 119.300 -0.230 0.000 3.491 93 C HA 0.408 4.873 4.460 0.009 0.000 0.298 93 C C 0.708 175.226 174.990 -0.786 0.000 1.424 93 C CA -0.271 58.433 59.018 -0.524 0.000 1.772 93 C CB -1.345 25.963 27.740 -0.720 0.000 2.447 93 C HN 0.522 nan 8.230 nan 0.000 0.670 94 F N 1.408 121.318 119.950 -0.067 0.000 2.810 94 F HA 0.182 4.716 4.527 0.012 0.000 0.353 94 F C 1.631 177.417 175.800 -0.024 0.000 1.227 94 F CA 0.042 58.022 58.000 -0.034 0.000 1.210 94 F CB 0.257 39.256 39.000 -0.001 0.000 1.039 94 F HN 0.176 nan 8.300 nan 0.000 0.509 95 S N -0.391 115.344 115.700 0.058 0.000 2.520 95 S HA 0.274 4.750 4.470 0.009 0.000 0.219 95 S C 0.579 175.192 174.600 0.022 0.000 1.028 95 S CA -0.483 57.741 58.200 0.040 0.000 0.921 95 S CB 0.172 63.379 63.200 0.011 0.000 0.844 95 S HN 0.347 nan 8.310 nan 0.000 0.495 96 R N 0.581 121.083 120.500 0.003 0.000 2.854 96 R HA 0.778 5.124 4.340 0.009 0.000 0.271 96 R C -3.403 172.906 176.300 0.015 0.000 0.996 96 R CA -2.282 53.819 56.100 0.002 0.000 0.961 96 R CB -0.366 29.924 30.300 -0.017 0.000 1.182 96 R HN -0.074 nan 8.270 nan 0.000 0.479 97 P HA -0.049 nan 4.420 nan 0.000 0.268 97 P C -0.846 176.487 177.300 0.054 0.000 1.208 97 P CA -0.030 63.092 63.100 0.038 0.000 0.777 97 P CB 0.411 32.131 31.700 0.032 0.000 0.875 98 D N -0.005 120.432 120.400 0.062 0.000 2.450 98 D HA -0.066 4.580 4.640 0.009 0.000 0.247 98 D C 1.108 177.461 176.300 0.088 0.000 1.162 98 D CA 0.268 54.317 54.000 0.081 0.000 0.879 98 D CB 0.289 41.114 40.800 0.042 0.000 1.163 98 D HN 0.491 nan 8.370 nan 0.000 0.472 99 H N 1.426 120.487 119.070 -0.014 0.000 2.556 99 H HA 0.197 4.757 4.556 0.008 0.000 0.268 99 H C 0.666 175.989 175.328 -0.008 0.000 0.996 99 H CA 0.378 56.418 56.048 -0.014 0.000 1.157 99 H CB 0.342 30.091 29.762 -0.022 0.000 1.355 99 H HN 0.282 nan 8.280 nan 0.000 0.597 100 K N -0.828 119.408 120.400 -0.274 0.000 2.450 100 K HA 0.104 4.429 4.320 0.009 0.000 0.206 100 K C 1.017 177.551 176.600 -0.111 0.000 1.148 100 K CA 0.624 56.757 56.287 -0.258 0.000 1.014 100 K CB 1.057 33.346 32.500 -0.352 0.000 0.966 100 K HN 0.178 nan 8.250 nan 0.000 0.566 101 T N -1.218 113.297 114.554 -0.065 0.000 2.964 101 T HA 0.138 4.494 4.350 0.009 0.000 0.250 101 T C 1.090 175.785 174.700 -0.007 0.000 0.982 101 T CA 0.939 63.023 62.100 -0.028 0.000 0.959 101 T CB 0.399 69.260 68.868 -0.012 0.000 1.141 101 T HN 0.344 nan 8.240 nan 0.000 0.494 102 G N 2.166 110.968 108.800 0.002 0.000 2.166 102 G HA2 -0.205 3.760 3.960 0.009 0.000 0.260 102 G HA3 -0.205 3.760 3.960 0.009 0.000 0.260 102 G C -0.122 174.789 174.900 0.017 0.000 0.986 102 G CA 0.468 45.576 45.100 0.013 0.000 0.683 102 G HN 0.584 nan 8.290 nan 0.000 0.527 103 E N 0.819 121.030 120.200 0.019 0.000 2.373 103 E HA 0.290 4.645 4.350 0.009 0.000 0.263 103 E C -2.114 174.509 176.600 0.038 0.000 1.073 103 E CA -1.703 54.713 56.400 0.027 0.000 0.894 103 E CB 0.769 30.487 29.700 0.030 0.000 1.008 103 E HN 0.159 nan 8.360 nan 0.000 0.420 104 P HA 0.018 nan 4.420 nan 0.000 0.269 104 P C -2.387 174.955 177.300 0.070 0.000 1.217 104 P CA -0.818 62.311 63.100 0.049 0.000 0.783 104 P CB -0.327 31.399 31.700 0.045 0.000 0.898 105 P HA 0.027 nan 4.420 nan 0.000 0.271 105 P C -0.294 177.113 177.300 0.179 0.000 1.233 105 P CA 0.076 63.254 63.100 0.131 0.000 0.789 105 P CB 0.365 32.151 31.700 0.142 0.000 0.951 106 N N 0.690 119.558 118.700 0.280 0.000 2.381 106 N HA 0.030 4.775 4.740 0.009 0.000 0.241 106 N C -0.062 175.559 175.510 0.185 0.000 1.279 106 N CA 0.509 53.725 53.050 0.276 0.000 0.896 106 N CB -0.510 38.238 38.487 0.434 0.000 1.118 106 N HN 0.361 nan 8.380 nan 0.000 0.438 107 N N 0.288 119.007 118.700 0.031 0.000 2.422 107 N HA 0.114 4.859 4.740 0.009 0.000 0.266 107 N C -0.970 174.407 175.510 -0.222 0.000 1.007 107 N CA -0.543 52.474 53.050 -0.054 0.000 0.941 107 N CB 0.582 39.060 38.487 -0.014 0.000 1.115 107 N HN 0.477 nan 8.380 nan 0.000 0.492 108 Y N 3.002 122.985 120.300 -0.530 0.000 2.702 108 Y HA -0.018 4.549 4.550 0.028 0.000 0.336 108 Y C 0.455 176.203 175.900 -0.253 0.000 1.235 108 Y CA 0.598 58.339 58.100 -0.598 0.000 1.492 108 Y CB 0.373 38.517 38.460 -0.527 0.000 1.308 108 Y HN 0.561 nan 8.280 nan 0.000 0.589 109 I N 2.376 122.451 120.570 -0.824 0.000 3.518 109 I HA 0.126 4.301 4.170 0.009 0.000 0.260 109 I C 0.541 176.194 176.117 -0.774 0.000 1.148 109 I CA 0.450 61.414 61.300 -0.559 0.000 1.440 109 I CB 0.702 38.517 38.000 -0.308 0.000 1.485 109 I HN 0.644 nan 8.210 nan 0.000 0.456 110 T N -0.301 113.709 114.554 -0.906 0.000 2.718 110 T HA 0.360 4.715 4.350 0.009 0.000 0.306 110 T C -1.920 172.696 174.700 -0.140 0.000 1.485 110 T CA -0.513 61.316 62.100 -0.451 0.000 0.997 110 T CB 1.379 70.204 68.868 -0.073 0.000 1.504 110 T HN 0.447 nan 8.240 nan 0.000 0.497 111 H N -0.784 118.351 119.070 0.108 0.000 2.990 111 H HA 0.872 5.433 4.556 0.008 0.000 0.343 111 H C -2.009 173.376 175.328 0.095 0.000 1.270 111 H CA -0.865 55.237 56.048 0.091 0.000 1.118 111 H CB 1.273 31.081 29.762 0.076 0.000 1.861 111 H HN 0.610 nan 8.280 nan 0.000 0.544 112 V N 1.103 120.999 119.914 -0.030 0.000 2.969 112 V HA 0.405 4.530 4.120 0.009 0.000 0.304 112 V C -0.871 175.205 176.094 -0.030 0.000 1.192 112 V CA -0.830 61.398 62.300 -0.119 0.000 0.962 112 V CB 2.326 33.852 31.823 -0.495 0.000 1.045 112 V HN 0.867 nan 8.190 nan 0.000 0.428 113 R N 5.352 125.892 120.500 0.067 0.000 2.438 113 R HA 0.635 4.980 4.340 0.009 0.000 0.287 113 R C -0.343 175.951 176.300 -0.010 0.000 1.077 113 R CA -0.072 56.059 56.100 0.052 0.000 1.034 113 R CB 0.901 31.264 30.300 0.106 0.000 0.993 113 R HN 0.758 nan 8.270 nan 0.000 0.459 114 I N -0.982 119.566 120.570 -0.037 0.000 2.934 114 I HA 0.558 4.733 4.170 0.009 0.000 0.306 114 I C -0.614 175.532 176.117 0.049 0.000 1.110 114 I CA -1.277 60.013 61.300 -0.017 0.000 1.019 114 I CB 2.051 39.927 38.000 -0.206 0.000 1.227 114 I HN 0.415 nan 8.210 nan 0.000 0.434 115 I N 2.450 123.103 120.570 0.138 0.000 2.378 115 I HA 0.393 4.569 4.170 0.009 0.000 0.291 115 I C -0.331 175.970 176.117 0.306 0.000 0.992 115 I CA -0.287 61.120 61.300 0.179 0.000 1.154 115 I CB 1.738 39.838 38.000 0.166 0.000 1.315 115 I HN 0.695 nan 8.210 nan 0.000 0.448 116 E N 5.532 125.916 120.200 0.307 0.000 2.183 116 E HA 0.179 4.535 4.350 0.009 0.000 0.271 116 E C -1.317 175.429 176.600 0.243 0.000 0.919 116 E CA -0.686 55.948 56.400 0.390 0.000 0.781 116 E CB 1.616 31.582 29.700 0.444 0.000 1.140 116 E HN 0.458 nan 8.360 nan 0.000 0.402 117 D N 2.623 123.154 120.400 0.218 0.000 2.373 117 D HA 0.043 4.688 4.640 0.009 0.000 0.227 117 D C 0.774 177.135 176.300 0.102 0.000 1.091 117 D CA -0.163 53.937 54.000 0.167 0.000 0.840 117 D CB 1.451 42.386 40.800 0.226 0.000 1.060 117 D HN 0.494 nan 8.370 nan 0.000 0.502 118 S N 3.707 119.442 115.700 0.057 0.000 2.419 118 S HA -0.150 4.325 4.470 0.009 0.000 0.233 118 S C 1.446 175.994 174.600 -0.086 0.000 1.016 118 S CA 0.806 59.014 58.200 0.013 0.000 0.974 118 S CB 0.096 63.303 63.200 0.012 0.000 0.786 118 S HN 0.475 nan 8.310 nan 0.000 0.492 119 K N -0.062 120.210 120.400 -0.214 0.000 2.284 119 K HA 0.243 4.569 4.320 0.009 0.000 0.198 119 K C -0.514 175.655 176.600 -0.718 0.000 1.048 119 K CA 0.435 56.414 56.287 -0.513 0.000 0.987 119 K CB 0.130 32.187 32.500 -0.739 0.000 0.800 119 K HN 0.443 nan 8.250 nan 0.000 0.486 120 F N 0.614 120.548 119.950 -0.027 0.000 2.449 120 F HA 0.275 4.807 4.527 0.008 0.000 0.344 120 F C -2.170 173.591 175.800 -0.065 0.000 1.180 120 F CA -2.096 55.864 58.000 -0.067 0.000 1.209 120 F CB 1.533 40.468 39.000 -0.108 0.000 1.440 120 F HN -0.148 nan 8.300 nan 0.000 0.526 121 P HA 0.019 nan 4.420 nan 0.000 0.231 121 P C 1.050 178.317 177.300 -0.056 0.000 1.168 121 P CA 0.906 64.014 63.100 0.014 0.000 0.779 121 P CB 0.515 32.228 31.700 0.023 0.000 0.844 122 S N -1.684 113.990 115.700 -0.043 0.000 2.666 122 S HA 0.241 4.717 4.470 0.009 0.000 0.239 122 S C 0.364 174.935 174.600 -0.047 0.000 1.031 122 S CA -0.169 57.974 58.200 -0.095 0.000 1.015 122 S CB 0.092 63.222 63.200 -0.116 0.000 0.981 122 S HN 0.179 nan 8.310 nan 0.000 0.547 123 S N 0.571 116.222 115.700 -0.082 0.000 2.588 123 S HA 0.512 4.987 4.470 0.009 0.000 0.269 123 S C -0.868 173.319 174.600 -0.689 0.000 1.157 123 S CA -0.970 57.097 58.200 -0.221 0.000 0.824 123 S CB 1.347 64.465 63.200 -0.137 0.000 1.126 123 S HN 0.250 nan 8.310 nan 0.000 0.464 124 R N 1.353 121.359 120.500 -0.824 0.000 2.473 124 R HA 0.248 4.594 4.340 0.009 0.000 0.315 124 R C -2.461 173.425 176.300 -0.689 0.000 0.972 124 R CA -0.784 54.689 56.100 -1.046 0.000 1.047 124 R CB -0.417 29.596 30.300 -0.478 0.000 0.932 124 R HN 0.421 nan 8.270 nan 0.000 0.411 125 P HA 0.215 nan 4.420 nan 0.000 0.274 125 P C -2.543 174.491 177.300 -0.444 0.000 1.231 125 P CA -1.435 61.322 63.100 -0.571 0.000 0.790 125 P CB 0.364 31.957 31.700 -0.178 0.000 0.951 126 P HA 0.150 nan 4.420 nan 0.000 0.271 126 P C -1.882 175.340 177.300 -0.130 0.000 1.216 126 P CA -1.366 61.568 63.100 -0.276 0.000 0.771 126 P CB -0.462 31.083 31.700 -0.259 0.000 0.864 127 P HA -0.188 nan 4.420 nan 0.000 0.220 127 P C 0.239 177.532 177.300 -0.013 0.000 1.144 127 P CA 1.395 64.476 63.100 -0.033 0.000 0.800 127 P CB -0.373 31.312 31.700 -0.025 0.000 0.772 128 D N -2.107 118.281 120.400 -0.019 0.000 2.434 128 D HA 0.102 4.747 4.640 0.009 0.000 0.232 128 D C 0.252 176.572 176.300 0.033 0.000 1.166 128 D CA -0.427 53.576 54.000 0.006 0.000 0.830 128 D CB -0.251 40.551 40.800 0.003 0.000 0.960 128 D HN -0.085 nan 8.370 nan 0.000 0.497 129 S N 0.017 115.743 115.700 0.043 0.000 2.585 129 S HA 0.222 4.698 4.470 0.009 0.000 0.277 129 S C 0.064 174.717 174.600 0.089 0.000 1.241 129 S CA -0.949 57.311 58.200 0.101 0.000 1.041 129 S CB 0.806 64.099 63.200 0.155 0.000 0.987 129 S HN 0.170 nan 8.310 nan 0.000 0.512 130 K N 2.869 123.326 120.400 0.095 0.000 2.484 130 K HA 0.083 4.409 4.320 0.009 0.000 0.280 130 K C 0.778 177.415 176.600 0.062 0.000 1.013 130 K CA -0.036 56.291 56.287 0.066 0.000 1.029 130 K CB 0.311 32.843 32.500 0.054 0.000 0.902 130 K HN 0.561 nan 8.250 nan 0.000 0.481 131 L N 3.651 124.904 121.223 0.050 0.000 2.275 131 L HA -0.165 4.180 4.340 0.009 0.000 0.215 131 L C 2.037 178.934 176.870 0.044 0.000 1.119 131 L CA 1.257 56.126 54.840 0.048 0.000 0.790 131 L CB -0.481 41.602 42.059 0.039 0.000 0.919 131 L HN 0.737 nan 8.230 nan 0.000 0.443 132 E N 0.581 120.803 120.200 0.037 0.000 2.274 132 E HA -0.172 4.184 4.350 0.009 0.000 0.194 132 E C 1.002 177.622 176.600 0.033 0.000 0.996 132 E CA 1.204 57.622 56.400 0.030 0.000 0.840 132 E CB -0.497 29.215 29.700 0.021 0.000 0.772 132 E HN 0.781 nan 8.360 nan 0.000 0.491 133 N N 1.001 119.725 118.700 0.041 0.000 2.270 133 N HA 0.026 4.772 4.740 0.009 0.000 0.198 133 N C -0.209 175.342 175.510 0.069 0.000 1.117 133 N CA -0.275 52.800 53.050 0.041 0.000 0.845 133 N CB 0.230 38.730 38.487 0.021 0.000 0.980 133 N HN -0.115 nan 8.380 nan 0.000 0.486 134 K N 2.083 122.529 120.400 0.076 0.000 2.262 134 K HA 0.247 4.573 4.320 0.009 0.000 0.282 134 K C -0.100 176.551 176.600 0.084 0.000 1.066 134 K CA -0.113 56.231 56.287 0.095 0.000 0.901 134 K CB 1.292 33.847 32.500 0.093 0.000 1.089 134 K HN 0.126 nan 8.250 nan 0.000 0.476 135 K N 2.671 123.132 120.400 0.101 0.000 2.207 135 K HA 0.344 4.669 4.320 0.009 0.000 0.255 135 K C -0.156 176.496 176.600 0.087 0.000 0.941 135 K CA -0.845 55.493 56.287 0.084 0.000 0.825 135 K CB 2.002 34.553 32.500 0.086 0.000 1.119 135 K HN 0.280 nan 8.250 nan 0.000 0.430 136 K N 2.688 123.122 120.400 0.057 0.000 2.297 136 K HA 0.251 4.576 4.320 0.009 0.000 0.286 136 K C 0.086 176.706 176.600 0.032 0.000 1.053 136 K CA -0.397 55.917 56.287 0.045 0.000 0.940 136 K CB 0.684 33.200 32.500 0.027 0.000 1.019 136 K HN 0.295 nan 8.250 nan 0.000 0.475 137 R N 1.937 122.449 120.500 0.021 0.000 2.906 137 R HA 0.588 4.933 4.340 0.009 0.000 0.258 137 R C -1.203 175.077 176.300 -0.032 0.000 1.156 137 R CA -1.086 55.009 56.100 -0.009 0.000 0.996 137 R CB 0.631 30.908 30.300 -0.039 0.000 1.259 137 R HN 0.320 nan 8.270 nan 0.000 0.462 138 L N 0.491 121.682 121.223 -0.054 0.000 2.434 138 L HA 0.477 4.822 4.340 0.009 0.000 0.260 138 L C -1.236 175.557 176.870 -0.128 0.000 0.983 138 L CA -0.602 54.205 54.840 -0.055 0.000 0.820 138 L CB 1.708 43.794 42.059 0.045 0.000 1.361 138 L HN 0.213 nan 8.230 nan 0.000 0.410 139 L N 3.190 124.298 121.223 -0.192 0.000 2.307 139 L HA 0.622 4.968 4.340 0.009 0.000 0.284 139 L C -0.605 176.286 176.870 0.034 0.000 1.023 139 L CA -0.095 54.650 54.840 -0.159 0.000 0.810 139 L CB 1.403 43.235 42.059 -0.379 0.000 1.231 139 L HN 0.381 nan 8.230 nan 0.000 0.423 140 I N 4.271 124.952 120.570 0.184 0.000 2.545 140 I HA 0.452 4.628 4.170 0.009 0.000 0.292 140 I C -0.796 175.466 176.117 0.242 0.000 1.040 140 I CA -0.589 60.873 61.300 0.271 0.000 1.068 140 I CB 1.969 40.211 38.000 0.402 0.000 1.251 140 I HN 0.289 nan 8.210 nan 0.000 0.424 141 L N 5.032 126.308 121.223 0.088 0.000 2.334 141 L HA 0.729 5.074 4.340 0.009 0.000 0.276 141 L C -0.080 176.713 176.870 -0.128 0.000 1.014 141 L CA -0.345 54.484 54.840 -0.017 0.000 0.815 141 L CB 1.866 43.889 42.059 -0.061 0.000 1.268 141 L HN 0.747 nan 8.230 nan 0.000 0.428 142 S N 1.521 117.185 115.700 -0.059 0.000 2.625 142 S HA 0.919 5.395 4.470 0.009 0.000 0.271 142 S C -1.196 173.391 174.600 -0.021 0.000 1.161 142 S CA -0.586 57.561 58.200 -0.089 0.000 0.820 142 S CB 2.195 65.399 63.200 0.007 0.000 1.137 142 S HN 0.811 nan 8.310 nan 0.000 0.470 143 A N 1.028 123.834 122.820 -0.024 0.000 2.401 143 A HA 0.833 5.158 4.320 0.009 0.000 0.310 143 A C -0.672 176.940 177.584 0.046 0.000 1.075 143 A CA -0.874 51.166 52.037 0.004 0.000 0.746 143 A CB 1.236 20.221 19.000 -0.025 0.000 1.277 143 A HN 0.827 nan 8.150 nan 0.000 0.425 144 K N 1.904 122.334 120.400 0.051 0.000 2.382 144 K HA 0.280 4.606 4.320 0.009 0.000 0.275 144 K C -1.792 174.836 176.600 0.047 0.000 1.009 144 K CA -1.210 55.114 56.287 0.062 0.000 0.970 144 K CB 0.569 33.099 32.500 0.050 0.000 0.934 144 K HN 0.352 nan 8.250 nan 0.000 0.479 145 P HA -0.270 nan 4.420 nan 0.000 0.219 145 P C -0.098 177.221 177.300 0.031 0.000 1.161 145 P CA 1.721 64.848 63.100 0.045 0.000 0.909 145 P CB 0.174 31.902 31.700 0.046 0.000 0.793 146 N N -2.935 115.782 118.700 0.028 0.000 2.184 146 N HA 0.040 4.786 4.740 0.009 0.000 0.206 146 N C 0.191 175.713 175.510 0.019 0.000 1.151 146 N CA 0.075 53.138 53.050 0.022 0.000 0.878 146 N CB 0.188 38.687 38.487 0.020 0.000 1.014 146 N HN 0.175 nan 8.380 nan 0.000 0.512 147 N N 1.170 119.883 118.700 0.021 0.000 2.898 147 N HA 0.241 4.987 4.740 0.009 0.000 0.245 147 N C 0.208 175.726 175.510 0.013 0.000 1.185 147 N CA -0.065 52.996 53.050 0.019 0.000 0.879 147 N CB 1.169 39.669 38.487 0.022 0.000 1.157 147 N HN 0.047 nan 8.380 nan 0.000 0.503 148 A N 1.807 124.631 122.820 0.008 0.000 2.248 148 A HA -0.062 4.264 4.320 0.009 0.000 0.210 148 A C 1.798 179.377 177.584 -0.008 0.000 1.174 148 A CA 0.993 53.028 52.037 -0.003 0.000 0.750 148 A CB 0.023 19.020 19.000 -0.005 0.000 0.780 148 A HN 0.477 nan 8.150 nan 0.000 0.478 149 K N -0.980 119.422 120.400 0.003 0.000 2.374 149 K HA 0.197 4.522 4.320 0.009 0.000 0.196 149 K C -0.486 176.116 176.600 0.004 0.000 1.023 149 K CA -0.140 56.151 56.287 0.006 0.000 1.103 149 K CB 0.198 32.713 32.500 0.025 0.000 0.848 149 K HN 0.245 nan 8.250 nan 0.000 0.528 150 L N 2.228 123.454 121.223 0.004 0.000 2.277 150 L HA 0.448 4.793 4.340 0.009 0.000 0.284 150 L C -0.747 176.120 176.870 -0.005 0.000 1.028 150 L CA -0.382 54.461 54.840 0.006 0.000 0.835 150 L CB 0.649 42.721 42.059 0.021 0.000 1.215 150 L HN -0.020 nan 8.230 nan 0.000 0.425 151 I N 3.571 124.121 120.570 -0.033 0.000 2.569 151 I HA 0.383 4.558 4.170 0.009 0.000 0.296 151 I C -0.220 175.859 176.117 -0.063 0.000 1.028 151 I CA -0.399 60.868 61.300 -0.056 0.000 1.082 151 I CB 2.266 40.206 38.000 -0.101 0.000 1.264 151 I HN 0.494 nan 8.210 nan 0.000 0.429 152 Q N 5.244 125.005 119.800 -0.066 0.000 2.377 152 Q HA 0.656 5.001 4.340 0.009 0.000 0.271 152 Q C -1.292 174.545 176.000 -0.272 0.000 1.077 152 Q CA -0.796 54.928 55.803 -0.131 0.000 0.820 152 Q CB 3.206 31.885 28.738 -0.098 0.000 1.347 152 Q HN 0.480 nan 8.270 nan 0.000 0.444 153 I N 2.364 122.823 120.570 -0.185 0.000 2.359 153 I HA 0.356 4.531 4.170 0.009 0.000 0.294 153 I C -0.434 175.636 176.117 -0.078 0.000 0.987 153 I CA -0.749 60.503 61.300 -0.079 0.000 1.225 153 I CB 0.861 38.928 38.000 0.113 0.000 1.366 153 I HN 0.425 nan 8.210 nan 0.000 0.466 154 H N 4.931 124.180 119.070 0.298 0.000 2.538 154 H HA 0.396 4.965 4.556 0.022 0.000 0.353 154 H C -0.978 174.474 175.328 0.206 0.000 1.109 154 H CA -0.951 55.242 56.048 0.241 0.000 1.192 154 H CB 2.383 32.256 29.762 0.185 0.000 1.555 154 H HN 0.445 nan 8.280 nan 0.000 0.518 155 K N 1.794 122.367 120.400 0.289 0.000 2.213 155 K HA 0.640 4.966 4.320 0.009 0.000 0.270 155 K C -1.002 175.648 176.600 0.083 0.000 1.002 155 K CA -0.477 55.889 56.287 0.133 0.000 0.868 155 K CB 0.872 33.465 32.500 0.155 0.000 1.093 155 K HN 0.756 nan 8.250 nan 0.000 0.454 156 A N 3.531 126.385 122.820 0.057 0.000 2.483 156 A HA 0.758 5.083 4.320 0.009 0.000 0.286 156 A C -1.393 176.225 177.584 0.057 0.000 1.207 156 A CA -0.886 51.188 52.037 0.062 0.000 0.764 156 A CB 1.492 20.548 19.000 0.093 0.000 1.341 156 A HN 0.817 nan 8.150 nan 0.000 0.428 157 R N 0.722 121.259 120.500 0.062 0.000 2.707 157 R HA 0.458 4.803 4.340 0.009 0.000 0.272 157 R C -1.767 174.489 176.300 -0.073 0.000 1.011 157 R CA -0.379 55.731 56.100 0.017 0.000 0.893 157 R CB 1.551 31.847 30.300 -0.008 0.000 1.233 157 R HN 0.818 nan 8.270 nan 0.000 0.464 158 E N 3.121 123.185 120.200 -0.226 0.000 2.055 158 E HA 0.199 4.555 4.350 0.009 0.000 0.274 158 E C -0.729 175.657 176.600 -0.357 0.000 0.949 158 E CA -0.667 55.371 56.400 -0.602 0.000 0.775 158 E CB 0.729 29.870 29.700 -0.932 0.000 1.097 158 E HN 0.468 nan 8.360 nan 0.000 0.404 159 N N 1.581 120.103 118.700 -0.296 0.000 2.340 159 N HA -0.066 4.680 4.740 0.009 0.000 0.236 159 N C 1.145 176.545 175.510 -0.183 0.000 1.296 159 N CA 0.423 53.363 53.050 -0.184 0.000 0.896 159 N CB 0.923 39.325 38.487 -0.142 0.000 1.127 159 N HN 0.510 nan 8.380 nan 0.000 0.442 160 S N 0.532 116.160 115.700 -0.120 0.000 2.368 160 S HA -0.161 4.314 4.470 0.009 0.000 0.225 160 S C 0.862 175.403 174.600 -0.098 0.000 1.030 160 S CA 1.079 59.220 58.200 -0.099 0.000 0.999 160 S CB -0.314 62.846 63.200 -0.066 0.000 0.844 160 S HN 0.551 nan 8.310 nan 0.000 0.459 161 D N 2.103 122.450 120.400 -0.089 0.000 2.254 161 D HA -0.039 4.607 4.640 0.009 0.000 0.201 161 D C 1.591 177.836 176.300 -0.091 0.000 0.998 161 D CA 1.417 55.371 54.000 -0.076 0.000 0.885 161 D CB -1.040 39.718 40.800 -0.069 0.000 0.915 161 D HN 0.716 nan 8.370 nan 0.000 0.460 162 G N -0.232 108.483 108.800 -0.143 0.000 2.144 162 G HA2 -0.235 3.730 3.960 0.009 0.000 0.218 162 G HA3 -0.235 3.730 3.960 0.009 0.000 0.218 162 G C 0.319 175.091 174.900 -0.215 0.000 0.988 162 G CA 0.452 45.445 45.100 -0.179 0.000 0.659 162 G HN 0.681 nan 8.290 nan 0.000 0.522 163 S N -0.568 115.012 115.700 -0.199 0.000 2.672 163 S HA 0.852 5.328 4.470 0.009 0.000 0.276 163 S C -0.293 174.154 174.600 -0.255 0.000 1.207 163 S CA -0.789 57.338 58.200 -0.122 0.000 1.002 163 S CB 1.857 65.018 63.200 -0.065 0.000 0.998 163 S HN 0.383 nan 8.310 nan 0.000 0.542 164 F N 0.683 120.585 119.950 -0.081 0.000 2.507 164 F HA 0.552 5.085 4.527 0.011 0.000 0.327 164 F C 0.284 176.026 175.800 -0.097 0.000 1.068 164 F CA -0.563 57.384 58.000 -0.089 0.000 0.965 164 F CB 2.096 41.034 39.000 -0.105 0.000 1.192 164 F HN 0.744 nan 8.300 nan 0.000 0.476 165 Q N 2.545 122.394 119.800 0.082 0.000 2.268 165 Q HA 0.514 4.859 4.340 0.009 0.000 0.266 165 Q C -1.678 174.313 176.000 -0.014 0.000 1.006 165 Q CA -0.705 55.095 55.803 -0.004 0.000 0.824 165 Q CB 1.996 30.712 28.738 -0.038 0.000 1.306 165 Q HN 0.646 nan 8.270 nan 0.000 0.424 166 I N 2.829 123.359 120.570 -0.068 0.000 2.556 166 I HA 0.178 4.353 4.170 0.009 0.000 0.284 166 I C 0.995 177.080 176.117 -0.054 0.000 1.114 166 I CA 0.299 61.560 61.300 -0.064 0.000 1.418 166 I CB 1.009 38.913 38.000 -0.159 0.000 1.394 166 I HN 1.063 nan 8.210 nan 0.000 0.552 167 G N 6.434 115.217 108.800 -0.027 0.000 2.784 167 G HA2 0.157 4.123 3.960 0.009 0.000 0.208 167 G HA3 0.157 4.123 3.960 0.009 0.000 0.208 167 G C 0.664 175.515 174.900 -0.082 0.000 1.120 167 G CA 0.026 45.102 45.100 -0.040 0.000 0.774 167 G HN 0.401 nan 8.290 nan 0.000 0.528 168 R N -0.352 120.078 120.500 -0.116 0.000 2.707 168 R HA 0.609 4.954 4.340 0.009 0.000 0.272 168 R C -1.666 174.436 176.300 -0.329 0.000 1.011 168 R CA -0.200 55.699 56.100 -0.334 0.000 0.893 168 R CB 1.938 31.911 30.300 -0.545 0.000 1.233 168 R HN 0.046 nan 8.270 nan 0.000 0.464 169 T N 1.962 116.225 114.554 -0.486 0.000 2.971 169 T HA 0.559 4.914 4.350 0.009 0.000 0.304 169 T C -0.960 173.524 174.700 -0.360 0.000 1.038 169 T CA -0.623 61.343 62.100 -0.224 0.000 1.007 169 T CB 1.245 70.164 68.868 0.085 0.000 1.055 169 T HN 0.302 nan 8.240 nan 0.000 0.451 170 W N 1.108 122.402 121.300 -0.010 0.000 2.820 170 W HA 0.500 5.168 4.660 0.013 0.000 0.350 170 W C -0.048 176.444 176.519 -0.045 0.000 1.116 170 W CA -0.877 56.468 57.345 0.000 0.000 1.146 170 W CB 1.454 30.929 29.460 0.025 0.000 1.433 170 W HN 0.405 nan 8.180 nan 0.000 0.561 171 Q N 0.955 120.886 119.800 0.219 0.000 2.373 171 Q HA 0.069 4.415 4.340 0.009 0.000 0.255 171 Q C 0.953 176.972 176.000 0.031 0.000 0.980 171 Q CA -0.119 55.737 55.803 0.089 0.000 0.882 171 Q CB 1.065 29.848 28.738 0.075 0.000 1.249 171 Q HN 0.405 nan 8.270 nan 0.000 0.438 172 L N 2.234 123.402 121.223 -0.092 0.000 2.083 172 L HA -0.169 4.176 4.340 0.009 0.000 0.209 172 L C 1.877 178.543 176.870 -0.340 0.000 1.083 172 L CA 2.501 57.177 54.840 -0.272 0.000 0.752 172 L CB -0.828 40.980 42.059 -0.419 0.000 0.899 172 L HN 0.995 nan 8.230 nan 0.000 0.433 173 T N -4.211 110.242 114.554 -0.168 0.000 3.025 173 T HA -0.181 4.174 4.350 0.009 0.000 0.270 173 T C 1.636 176.391 174.700 0.090 0.000 1.126 173 T CA 1.321 63.417 62.100 -0.007 0.000 1.105 173 T CB -0.479 68.427 68.868 0.064 0.000 0.884 173 T HN 0.503 nan 8.240 nan 0.000 0.522 174 E N -0.326 119.920 120.200 0.077 0.000 2.285 174 E HA 0.117 4.472 4.350 0.009 0.000 0.194 174 E C 0.177 176.849 176.600 0.120 0.000 0.997 174 E CA -0.179 56.300 56.400 0.131 0.000 0.845 174 E CB 0.012 29.837 29.700 0.208 0.000 0.782 174 E HN 0.365 nan 8.360 nan 0.000 0.491 175 L N 1.285 122.566 121.223 0.097 0.000 2.385 175 L HA -0.003 4.342 4.340 0.009 0.000 0.281 175 L C 0.745 177.772 176.870 0.262 0.000 1.106 175 L CA 0.281 55.206 54.840 0.141 0.000 0.856 175 L CB 1.276 43.406 42.059 0.118 0.000 1.186 175 L HN -0.115 nan 8.230 nan 0.000 0.453 176 V N 2.378 122.389 119.914 0.163 0.000 3.565 176 V HA 0.430 4.555 4.120 0.009 0.000 0.260 176 V C 0.817 176.964 176.094 0.088 0.000 1.231 176 V CA -0.037 62.337 62.300 0.123 0.000 1.100 176 V CB -0.372 31.500 31.823 0.081 0.000 0.807 176 V HN 0.785 nan 8.190 nan 0.000 0.454 177 R N -0.225 120.336 120.500 0.101 0.000 2.566 177 R HA 0.677 5.023 4.340 0.009 0.000 0.271 177 R C -2.291 174.077 176.300 0.113 0.000 1.071 177 R CA -0.373 55.778 56.100 0.084 0.000 0.915 177 R CB 2.815 33.152 30.300 0.061 0.000 1.228 177 R HN 0.148 nan 8.270 nan 0.000 0.449 178 V N 2.894 122.876 119.914 0.114 0.000 2.540 178 V HA 0.476 4.601 4.120 0.009 0.000 0.302 178 V C -0.746 175.422 176.094 0.123 0.000 1.035 178 V CA -0.633 61.749 62.300 0.137 0.000 0.873 178 V CB 1.794 33.687 31.823 0.117 0.000 0.992 178 V HN 0.801 nan 8.190 nan 0.000 0.428 179 E N 3.459 123.750 120.200 0.151 0.000 2.294 179 E HA 0.391 4.747 4.350 0.009 0.000 0.272 179 E C -1.006 175.689 176.600 0.157 0.000 0.896 179 E CA -0.703 55.774 56.400 0.129 0.000 0.802 179 E CB 1.511 31.277 29.700 0.109 0.000 1.267 179 E HN 0.596 nan 8.360 nan 0.000 0.406 180 K N 2.451 122.926 120.400 0.125 0.000 2.326 180 K HA 0.067 4.393 4.320 0.009 0.000 0.275 180 K C -0.382 176.293 176.600 0.126 0.000 1.018 180 K CA -0.390 55.977 56.287 0.133 0.000 0.962 180 K CB 0.600 33.150 32.500 0.082 0.000 0.953 180 K HN 0.451 nan 8.250 nan 0.000 0.475 181 D N 3.596 124.080 120.400 0.139 0.000 2.338 181 D HA 0.019 4.664 4.640 0.009 0.000 0.255 181 D C 0.781 177.149 176.300 0.114 0.000 1.237 181 D CA 0.066 54.153 54.000 0.145 0.000 0.883 181 D CB 0.672 41.593 40.800 0.202 0.000 1.087 181 D HN 0.398 nan 8.370 nan 0.000 0.485 182 L N 3.019 124.297 121.223 0.091 0.000 2.376 182 L HA -0.033 4.312 4.340 0.009 0.000 0.219 182 L C 2.068 178.975 176.870 0.063 0.000 1.133 182 L CA 0.559 55.439 54.840 0.067 0.000 0.816 182 L CB 0.034 42.124 42.059 0.053 0.000 0.933 182 L HN 0.353 nan 8.230 nan 0.000 0.449 183 E N -0.126 120.118 120.200 0.073 0.000 2.276 183 E HA 0.153 4.508 4.350 0.009 0.000 0.193 183 E C 0.435 177.078 176.600 0.072 0.000 0.983 183 E CA 0.505 56.942 56.400 0.061 0.000 0.861 183 E CB 0.798 30.528 29.700 0.050 0.000 0.817 183 E HN 0.213 nan 8.360 nan 0.000 0.485 184 I N 1.710 122.341 120.570 0.103 0.000 2.410 184 I HA 0.045 4.221 4.170 0.009 0.000 0.286 184 I C 1.325 177.512 176.117 0.117 0.000 1.009 184 I CA -0.206 61.163 61.300 0.115 0.000 1.111 184 I CB 1.419 39.517 38.000 0.163 0.000 1.262 184 I HN -0.145 nan 8.210 nan 0.000 0.443 185 S N 3.779 119.535 115.700 0.093 0.000 2.500 185 S HA -0.120 4.356 4.470 0.009 0.000 0.239 185 S C 0.920 175.584 174.600 0.106 0.000 0.989 185 S CA 0.950 59.201 58.200 0.085 0.000 0.951 185 S CB -0.122 63.116 63.200 0.062 0.000 0.759 185 S HN 0.676 nan 8.310 nan 0.000 0.523 186 E N 0.964 121.243 120.200 0.132 0.000 2.473 186 E HA 0.328 4.683 4.350 0.009 0.000 0.204 186 E C 0.970 177.704 176.600 0.224 0.000 0.994 186 E CA 0.296 56.795 56.400 0.165 0.000 0.945 186 E CB 0.243 30.032 29.700 0.149 0.000 0.990 186 E HN 0.562 nan 8.360 nan 0.000 0.493 187 G N 0.865 109.773 108.800 0.180 0.000 2.448 187 G HA2 0.512 4.478 3.960 0.009 0.000 0.285 187 G HA3 0.512 4.478 3.960 0.009 0.000 0.285 187 G C -0.562 174.367 174.900 0.048 0.000 1.176 187 G CA -0.457 44.651 45.100 0.014 0.000 0.852 187 G HN 0.151 nan 8.290 nan 0.000 0.530 188 F N -0.845 118.824 119.950 -0.467 0.000 2.725 188 F HA 0.624 5.159 4.527 0.013 0.000 0.309 188 F C -1.490 174.140 175.800 -0.283 0.000 1.132 188 F CA -1.604 56.261 58.000 -0.226 0.000 0.957 188 F CB 1.068 40.060 39.000 -0.013 0.000 1.286 188 F HN 0.397 nan 8.300 nan 0.000 0.440 189 I N 3.670 124.232 120.570 -0.014 0.000 2.406 189 I HA 0.411 4.586 4.170 0.009 0.000 0.290 189 I C -1.351 174.858 176.117 0.153 0.000 0.999 189 I CA -0.962 60.314 61.300 -0.041 0.000 1.124 189 I CB 1.768 39.781 38.000 0.021 0.000 1.289 189 I HN 0.430 nan 8.210 nan 0.000 0.441 190 L N 6.133 127.454 121.223 0.163 0.000 2.296 190 L HA 0.510 4.855 4.340 0.009 0.000 0.286 190 L C 0.348 177.298 176.870 0.134 0.000 1.023 190 L CA 0.128 55.102 54.840 0.223 0.000 0.812 190 L CB 1.562 43.837 42.059 0.360 0.000 1.223 190 L HN 0.580 nan 8.230 nan 0.000 0.421 194 K N 0.972 121.385 120.400 0.021 0.000 2.499 194 K HA 0.612 4.937 4.320 0.009 0.000 0.284 194 K C -1.920 174.447 176.600 -0.389 0.000 1.039 194 K CA -1.176 55.004 56.287 -0.180 0.000 0.873 194 K CB 0.937 33.298 32.500 -0.232 0.000 1.545 194 K HN -0.027 nan 8.250 nan 0.000 0.402 195 K N 0.587 120.728 120.400 -0.431 0.000 2.218 195 K HA 0.282 4.607 4.320 0.009 0.000 0.276 195 K C -1.388 174.768 176.600 -0.741 0.000 1.022 195 K CA -0.305 55.740 56.287 -0.403 0.000 0.946 195 K CB 0.401 32.774 32.500 -0.210 0.000 1.000 195 K HN 0.362 nan 8.250 nan 0.000 0.468 196 Y N 1.465 121.585 120.300 -0.300 0.000 2.329 196 Y HA 0.186 4.740 4.550 0.006 0.000 0.328 196 Y C -0.933 174.515 175.900 -0.753 0.000 0.992 196 Y CA -0.943 56.753 58.100 -0.673 0.000 1.151 196 Y CB 1.048 38.825 38.460 -1.138 0.000 1.150 196 Y HN 0.482 nan 8.280 nan 0.000 0.450 197 Y N 3.853 123.777 120.300 -0.626 0.000 2.326 197 Y HA 0.473 5.031 4.550 0.015 0.000 0.337 197 Y C -1.119 174.383 175.900 -0.663 0.000 1.023 197 Y CA -0.792 57.004 58.100 -0.506 0.000 1.143 197 Y CB 0.774 39.078 38.460 -0.259 0.000 1.183 197 Y HN 0.583 nan 8.280 nan 0.000 0.485 198 W N 4.442 125.261 121.300 -0.802 0.000 3.031 198 W HA 0.402 5.063 4.660 0.000 0.000 0.337 198 W C -1.041 175.076 176.519 -0.670 0.000 1.187 198 W CA -1.040 55.941 57.345 -0.607 0.000 1.166 198 W CB 2.095 31.183 29.460 -0.620 0.000 1.437 198 W HN 0.505 nan 8.180 nan 0.000 0.551 199 E N 0.711 120.976 120.200 0.107 0.000 2.212 199 E HA 0.398 4.754 4.350 0.009 0.000 0.268 199 E C 0.084 176.834 176.600 0.250 0.000 0.902 199 E CA -0.413 56.094 56.400 0.178 0.000 0.779 199 E CB 2.669 32.494 29.700 0.209 0.000 1.172 199 E HN 0.288 nan 8.360 nan 0.000 0.409 200 T N -0.897 113.821 114.554 0.273 0.000 2.849 200 T HA 0.207 4.562 4.350 0.009 0.000 0.276 200 T C 0.644 175.422 174.700 0.130 0.000 0.971 200 T CA -0.534 61.674 62.100 0.179 0.000 0.949 200 T CB 0.593 69.545 68.868 0.140 0.000 1.093 200 T HN 0.397 nan 8.240 nan 0.000 0.545 201 N N -0.037 118.722 118.700 0.097 0.000 2.412 201 N HA 0.185 4.930 4.740 0.009 0.000 0.184 201 N C -0.018 175.535 175.510 0.072 0.000 1.101 201 N CA 0.068 53.169 53.050 0.084 0.000 0.881 201 N CB 0.248 38.781 38.487 0.077 0.000 0.969 201 N HN 0.773 nan 8.380 nan 0.000 0.459 202 S N -1.936 113.805 115.700 0.069 0.000 2.565 202 S HA 0.604 5.080 4.470 0.009 0.000 0.269 202 S C 0.469 175.101 174.600 0.053 0.000 1.153 202 S CA -0.616 57.617 58.200 0.055 0.000 0.835 202 S CB 1.248 64.472 63.200 0.039 0.000 1.122 202 S HN -0.041 nan 8.310 nan 0.000 0.462 203 A N 1.461 124.308 122.820 0.045 0.000 1.933 203 A HA -0.047 4.279 4.320 0.009 0.000 0.218 203 A C 1.969 179.565 177.584 0.021 0.000 1.175 203 A CA 2.139 54.200 52.037 0.040 0.000 0.628 203 A CB -0.989 18.031 19.000 0.033 0.000 0.814 203 A HN 0.923 nan 8.150 nan 0.000 0.444 204 K N 0.133 120.539 120.400 0.009 0.000 2.147 204 K HA -0.139 4.187 4.320 0.009 0.000 0.205 204 K C 1.781 178.372 176.600 -0.015 0.000 1.049 204 K CA 1.809 58.089 56.287 -0.011 0.000 0.936 204 K CB -0.198 32.291 32.500 -0.020 0.000 0.722 204 K HN 0.622 nan 8.250 nan 0.000 0.446 205 E N -0.437 119.764 120.200 0.001 0.000 2.107 205 E HA -0.185 4.170 4.350 0.009 0.000 0.191 205 E C 1.989 178.600 176.600 0.019 0.000 0.982 205 E CA 1.036 57.438 56.400 0.003 0.000 0.809 205 E CB -0.042 29.669 29.700 0.019 0.000 0.756 205 E HN 0.261 nan 8.360 nan 0.000 0.459 206 R N 0.873 121.387 120.500 0.022 0.000 2.070 206 R HA -0.123 4.222 4.340 0.009 0.000 0.233 206 R C 2.134 178.417 176.300 -0.029 0.000 1.137 206 R CA 2.303 58.402 56.100 -0.002 0.000 0.945 206 R CB -0.926 29.400 30.300 0.044 0.000 0.845 206 R HN -0.033 nan 8.270 nan 0.000 0.430 207 T N 0.460 115.000 114.554 -0.024 0.000 2.624 207 T HA -0.173 4.183 4.350 0.009 0.000 0.268 207 T C 1.850 176.509 174.700 -0.068 0.000 1.041 207 T CA 1.926 63.998 62.100 -0.048 0.000 1.159 207 T CB -0.437 68.406 68.868 -0.043 0.000 0.863 207 T HN 0.095 nan 8.240 nan 0.000 0.434 208 V N 0.831 120.713 119.914 -0.053 0.000 2.261 208 V HA -0.140 3.985 4.120 0.009 0.000 0.246 208 V C 1.952 178.014 176.094 -0.052 0.000 1.047 208 V CA 1.926 64.187 62.300 -0.066 0.000 1.015 208 V CB -0.753 31.028 31.823 -0.071 0.000 0.642 208 V HN 0.471 nan 8.190 nan 0.000 0.446 209 F N 0.127 119.982 119.950 -0.158 0.000 2.095 209 F HA -0.216 4.343 4.527 0.054 0.000 0.298 209 F C 2.270 177.955 175.800 -0.191 0.000 1.104 209 F CA 1.778 59.673 58.000 -0.175 0.000 1.232 209 F CB -0.082 38.793 39.000 -0.208 0.000 0.987 209 F HN 0.025 nan 8.300 nan 0.000 0.475 210 I N 1.037 121.422 120.570 -0.309 0.000 2.226 210 I HA -0.287 3.888 4.170 0.009 0.000 0.245 210 I C 2.344 178.284 176.117 -0.294 0.000 1.100 210 I CA 1.688 62.767 61.300 -0.369 0.000 1.374 210 I CB -1.433 36.438 38.000 -0.214 0.000 1.057 210 I HN 0.263 nan 8.210 nan 0.000 0.413 211 K N 0.713 120.985 120.400 -0.214 0.000 2.057 211 K HA -0.167 4.158 4.320 0.009 0.000 0.206 211 K C 2.425 178.914 176.600 -0.184 0.000 1.050 211 K CA 1.776 57.965 56.287 -0.163 0.000 0.935 211 K CB -0.159 32.259 32.500 -0.138 0.000 0.715 211 K HN 0.105 nan 8.250 nan 0.000 0.439 212 S N 0.467 116.029 115.700 -0.231 0.000 2.359 212 S HA -0.179 4.297 4.470 0.009 0.000 0.224 212 S C 1.933 176.361 174.600 -0.286 0.000 1.035 212 S CA 1.410 59.470 58.200 -0.233 0.000 1.018 212 S CB -0.417 62.650 63.200 -0.222 0.000 0.876 212 S HN 0.413 nan 8.310 nan 0.000 0.448 213 L N 1.312 122.258 121.223 -0.462 0.000 2.017 213 L HA 0.102 4.447 4.340 0.009 0.000 0.208 213 L C 2.147 178.915 176.870 -0.170 0.000 1.073 213 L CA 1.833 56.421 54.840 -0.420 0.000 0.745 213 L CB -0.621 41.048 42.059 -0.651 0.000 0.894 213 L HN 0.445 nan 8.230 nan 0.000 0.432 214 I N -0.754 119.741 120.570 -0.125 0.000 2.353 214 I HA -0.248 3.927 4.170 0.009 0.000 0.248 214 I C 2.366 178.468 176.117 -0.024 0.000 1.119 214 I CA 1.489 62.782 61.300 -0.011 0.000 1.417 214 I CB -0.674 37.327 38.000 0.001 0.000 1.078 214 I HN 0.472 nan 8.210 nan 0.000 0.421 215 T N -0.419 114.097 114.554 -0.062 0.000 2.821 215 T HA -0.114 4.241 4.350 0.009 0.000 0.267 215 T C 1.894 176.536 174.700 -0.096 0.000 1.046 215 T CA 0.895 62.955 62.100 -0.066 0.000 1.139 215 T CB -0.650 68.187 68.868 -0.052 0.000 0.871 215 T HN 0.240 nan 8.240 nan 0.000 0.454 216 L N -0.901 120.264 121.223 -0.096 0.000 2.017 216 L HA -0.035 4.311 4.340 0.009 0.000 0.208 216 L C 2.715 179.536 176.870 -0.081 0.000 1.073 216 L CA 1.539 56.319 54.840 -0.100 0.000 0.745 216 L CB -0.659 41.327 42.059 -0.122 0.000 0.894 216 L HN 0.169 nan 8.230 nan 0.000 0.432 217 Y N 0.703 120.886 120.300 -0.195 0.000 2.114 217 Y HA -0.283 4.184 4.550 -0.139 0.000 0.282 217 Y C 2.420 178.013 175.900 -0.511 0.000 1.165 217 Y CA 1.383 59.361 58.100 -0.204 0.000 1.148 217 Y CB -0.414 37.978 38.460 -0.113 0.000 0.972 217 Y HN 0.063 nan 8.280 nan 0.000 0.504 218 I N -0.224 120.070 120.570 -0.460 0.000 2.361 218 I HA -0.341 3.834 4.170 0.009 0.000 0.251 218 I C 2.174 177.806 176.117 -0.807 0.000 1.133 218 I CA 1.412 62.020 61.300 -1.153 0.000 1.413 218 I CB -0.385 37.289 38.000 -0.543 0.000 1.073 218 I HN 0.284 nan 8.210 nan 0.000 0.424 219 Q N -0.241 119.352 119.800 -0.346 0.000 2.436 219 Q HA -0.137 4.209 4.340 0.009 0.000 0.209 219 Q C 2.103 178.049 176.000 -0.090 0.000 0.965 219 Q CA 1.703 57.405 55.803 -0.168 0.000 0.910 219 Q CB -0.085 28.592 28.738 -0.101 0.000 0.980 219 Q HN 0.628 nan 8.270 nan 0.000 0.491 220 T N -2.435 112.071 114.554 -0.079 0.000 3.067 220 T HA 0.036 4.392 4.350 0.009 0.000 0.261 220 T C 0.550 175.391 174.700 0.236 0.000 1.110 220 T CA -0.237 61.906 62.100 0.071 0.000 1.113 220 T CB -0.264 68.660 68.868 0.094 0.000 0.917 220 T HN 0.055 nan 8.240 nan 0.000 0.499 221 F N 2.407 122.400 119.950 0.072 0.000 2.602 221 F HA 0.146 4.732 4.527 0.097 0.000 0.367 221 F C 1.012 176.828 175.800 0.028 0.000 1.126 221 F CA -0.716 57.308 58.000 0.041 0.000 1.321 221 F CB 0.472 39.475 39.000 0.006 0.000 1.094 221 F HN 0.104 nan 8.300 nan 0.000 0.594 222 E N 2.612 122.933 120.200 0.202 0.000 2.115 222 E HA 0.320 4.675 4.350 0.009 0.000 0.282 222 E C 0.606 177.258 176.600 0.086 0.000 0.987 222 E CA 0.176 56.642 56.400 0.111 0.000 0.797 222 E CB 1.340 31.079 29.700 0.065 0.000 1.086 222 E HN 0.857 nan 8.360 nan 0.000 0.397 223 G N 3.351 112.208 108.800 0.095 0.000 2.569 223 G HA2 -0.302 3.663 3.960 0.009 0.000 0.259 223 G HA3 -0.302 3.663 3.960 0.009 0.000 0.259 223 G C -0.346 174.636 174.900 0.136 0.000 1.263 223 G CA -0.103 45.054 45.100 0.095 0.000 0.928 223 G HN 0.751 nan 8.290 nan 0.000 0.572 224 H N 0.440 119.513 119.070 0.005 0.000 2.661 224 H HA 0.468 5.030 4.556 0.009 0.000 0.290 224 H C 0.212 175.506 175.328 -0.057 0.000 1.082 224 H CA 0.026 56.070 56.048 -0.006 0.000 1.234 224 H CB 0.431 30.188 29.762 -0.009 0.000 1.387 224 H HN 1.036 nan 8.280 nan 0.000 0.476 225 V N 4.460 124.148 119.914 -0.376 0.000 2.468 225 V HA 0.261 4.386 4.120 0.009 0.000 0.256 225 V C -2.199 173.597 176.094 -0.496 0.000 0.998 225 V CA -1.280 60.754 62.300 -0.444 0.000 1.114 225 V CB 0.835 32.412 31.823 -0.410 0.000 1.378 225 V HN 0.569 nan 8.190 nan 0.000 0.573 226 P HA -0.136 nan 4.420 nan 0.000 0.221 226 P C 1.442 178.529 177.300 -0.354 0.000 1.150 226 P CA 1.564 64.423 63.100 -0.402 0.000 0.800 226 P CB 0.392 31.881 31.700 -0.352 0.000 0.787 227 E N 0.929 120.939 120.200 -0.317 0.000 2.265 227 E HA -0.127 4.228 4.350 0.009 0.000 0.196 227 E C 1.904 178.352 176.600 -0.253 0.000 0.996 227 E CA 0.845 57.100 56.400 -0.242 0.000 0.832 227 E CB -1.107 28.480 29.700 -0.188 0.000 0.756 227 E HN 0.334 nan 8.360 nan 0.000 0.491 228 L N 1.049 122.083 121.223 -0.315 0.000 2.418 228 L HA 0.099 4.444 4.340 0.009 0.000 0.218 228 L C 0.918 177.595 176.870 -0.322 0.000 1.125 228 L CA 0.019 54.674 54.840 -0.310 0.000 0.835 228 L CB 0.131 41.963 42.059 -0.379 0.000 0.953 228 L HN -0.103 nan 8.230 nan 0.000 0.454 229 V N 1.839 121.526 119.914 -0.379 0.000 2.488 229 V HA 0.122 4.247 4.120 0.009 0.000 0.277 229 V C -0.037 175.791 176.094 -0.443 0.000 1.046 229 V CA -0.156 61.886 62.300 -0.430 0.000 0.986 229 V CB 0.964 32.436 31.823 -0.586 0.000 0.989 229 V HN 0.309 nan 8.190 nan 0.000 0.475 230 N N 4.973 123.472 118.700 -0.335 0.000 2.296 230 N HA 0.611 5.357 4.740 0.009 0.000 0.294 230 N C -1.263 174.209 175.510 -0.064 0.000 1.033 230 N CA -0.462 52.453 53.050 -0.225 0.000 0.839 230 N CB 2.873 41.300 38.487 -0.101 0.000 1.395 230 N HN 0.760 nan 8.380 nan 0.000 0.479 231 W N 0.897 122.184 121.300 -0.021 0.000 2.895 231 W HA 0.338 4.990 4.660 -0.014 0.000 0.377 231 W C -1.162 175.356 176.519 -0.003 0.000 1.191 231 W CA -0.967 56.371 57.345 -0.012 0.000 1.179 231 W CB -0.420 29.032 29.460 -0.014 0.000 1.469 231 W HN 0.321 nan 8.180 nan 0.000 0.577 232 D N 0.720 121.280 120.400 0.266 0.000 2.772 232 D HA 0.233 4.878 4.640 0.009 0.000 0.272 232 D C -0.519 175.738 176.300 -0.072 0.000 1.314 232 D CA -0.211 53.853 54.000 0.107 0.000 0.835 232 D CB -0.264 40.578 40.800 0.071 0.000 1.080 232 D HN 0.435 nan 8.370 nan 0.000 0.482 233 L N 1.033 122.041 121.223 -0.358 0.000 2.349 233 L HA 0.344 4.689 4.340 0.009 0.000 0.275 233 L C 0.849 177.570 176.870 -0.250 0.000 1.115 233 L CA 0.051 54.576 54.840 -0.526 0.000 0.820 233 L CB 1.208 42.492 42.059 -1.292 0.000 1.135 233 L HN 0.139 nan 8.230 nan 0.000 0.445 234 S N 4.336 119.954 115.700 -0.137 0.000 2.649 234 S HA 0.253 4.728 4.470 0.009 0.000 0.246 234 S C -0.339 174.254 174.600 -0.011 0.000 1.057 234 S CA -0.435 57.739 58.200 -0.043 0.000 1.051 234 S CB 0.415 63.609 63.200 -0.010 0.000 1.018 234 S HN 0.443 nan 8.310 nan 0.000 0.569 235 L N 0.843 122.059 121.223 -0.011 0.000 2.431 235 L HA 0.854 5.200 4.340 0.009 0.000 0.266 235 L C -1.920 175.035 176.870 0.141 0.000 0.978 235 L CA -0.903 53.982 54.840 0.075 0.000 0.822 235 L CB 2.081 44.190 42.059 0.083 0.000 1.310 235 L HN 0.286 nan 8.230 nan 0.000 0.409 236 F N 6.062 126.030 119.950 0.029 0.000 2.588 236 F HA 0.719 5.248 4.527 0.002 0.000 0.318 236 F C -1.672 174.200 175.800 0.121 0.000 1.155 236 F CA -0.295 57.697 58.000 -0.014 0.000 0.967 236 F CB 1.388 40.340 39.000 -0.079 0.000 1.236 236 F HN 0.606 nan 8.300 nan 0.000 0.455 237 Y N 4.403 124.277 120.300 -0.710 0.000 2.689 237 Y HA 0.669 5.228 4.550 0.016 0.000 0.333 237 Y C -2.437 173.131 175.900 -0.553 0.000 1.208 237 Y CA -1.777 56.028 58.100 -0.492 0.000 1.055 237 Y CB 0.969 39.297 38.460 -0.221 0.000 1.304 237 Y HN 0.430 nan 8.280 nan 0.000 0.455 238 L N 3.471 124.581 121.223 -0.187 0.000 2.265 238 L HA 0.329 4.674 4.340 0.009 0.000 0.289 238 L C -0.583 176.256 176.870 -0.051 0.000 1.033 238 L CA -0.254 54.467 54.840 -0.199 0.000 0.814 238 L CB 0.938 42.945 42.059 -0.087 0.000 1.203 238 L HN 0.771 nan 8.230 nan 0.000 0.423 239 D N 2.523 122.837 120.400 -0.144 0.000 2.360 239 D HA 0.134 4.780 4.640 0.009 0.000 0.242 239 D C 0.352 176.638 176.300 -0.023 0.000 1.184 239 D CA -0.111 53.870 54.000 -0.031 0.000 0.930 239 D CB 1.362 42.109 40.800 -0.087 0.000 1.161 239 D HN 0.336 nan 8.370 nan 0.000 0.447 240 E N 0.505 120.704 120.200 -0.002 0.000 2.283 240 E HA 0.199 4.555 4.350 0.009 0.000 0.271 240 E C 0.460 177.047 176.600 -0.022 0.000 1.031 240 E CA -0.501 55.892 56.400 -0.012 0.000 0.868 240 E CB 1.455 31.152 29.700 -0.004 0.000 1.094 240 E HN 0.411 nan 8.360 nan 0.000 0.401 241 R N 0.000 120.485 120.500 -0.024 0.000 2.786 241 R HA 0.000 4.345 4.340 0.009 0.000 0.208 241 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 241 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535