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 2dwg_1_B DATA FIRST_RESID 83 DATA SEQUENCE MANERMNLMN MAKLSIKGLI ESALNLGRTL DSDYAPLQQF FVVMEHCLKH DATA SEQUENCE GLKAXXXXXX XNKSFWGPLE LVEKLVPEAA EITASVKDLP GLKTPVGRGR DATA SEQUENCE AWLRLALMQK KLSEYMKALI NKKELLSEFY EVNALMMEEE GAIIAGLLVG DATA SEQUENCE LNVIDANFCM KGEDL 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 83 M HA 0.000 nan 4.480 nan 0.000 0.227 83 M C 0.000 176.361 176.300 0.102 0.000 1.140 83 M CA 0.000 55.355 55.300 0.092 0.000 0.988 83 M CB 0.000 32.653 32.600 0.088 0.000 1.302 84 A N 0.786 123.640 122.820 0.056 0.000 1.969 84 A HA 0.009 4.329 4.320 0.001 0.000 0.218 84 A C 1.515 179.109 177.584 0.018 0.000 1.169 84 A CA 2.141 54.195 52.037 0.028 0.000 0.635 84 A CB -0.852 18.158 19.000 0.017 0.000 0.810 84 A HN 0.692 nan 8.150 nan 0.000 0.445 85 N N -0.233 118.485 118.700 0.030 0.000 2.309 85 N HA -0.099 4.641 4.740 0.001 0.000 0.182 85 N C 1.615 177.145 175.510 0.033 0.000 1.018 85 N CA 1.296 54.361 53.050 0.024 0.000 0.876 85 N CB -0.221 38.281 38.487 0.025 0.000 0.972 85 N HN 0.719 nan 8.380 nan 0.000 0.434 86 E N 0.620 120.863 120.200 0.070 0.000 2.106 86 E HA -0.068 4.282 4.350 0.001 0.000 0.192 86 E C 1.693 178.317 176.600 0.041 0.000 0.984 86 E CA 0.700 57.170 56.400 0.116 0.000 0.806 86 E CB 0.200 30.055 29.700 0.258 0.000 0.750 86 E HN 0.299 nan 8.360 nan 0.000 0.458 87 R N -0.330 120.124 120.500 -0.078 0.000 2.073 87 R HA -0.044 4.297 4.340 0.001 0.000 0.229 87 R C 2.440 178.674 176.300 -0.110 0.000 1.120 87 R CA 1.432 57.388 56.100 -0.240 0.000 0.967 87 R CB -0.182 29.963 30.300 -0.259 0.000 0.862 87 R HN 0.276 nan 8.270 nan 0.000 0.436 88 M N 0.578 120.146 119.600 -0.054 0.000 2.175 88 M HA -0.127 4.353 4.480 0.001 0.000 0.264 88 M C 1.696 177.988 176.300 -0.012 0.000 1.063 88 M CA 1.254 56.537 55.300 -0.029 0.000 1.119 88 M CB -0.264 32.327 32.600 -0.015 0.000 1.377 88 M HN 0.100 nan 8.290 nan 0.000 0.415 89 N N 0.663 119.363 118.700 -0.001 0.000 2.205 89 N HA -0.114 4.627 4.740 0.001 0.000 0.186 89 N C 1.689 177.211 175.510 0.019 0.000 1.015 89 N CA 1.272 54.331 53.050 0.014 0.000 0.862 89 N CB -0.235 38.267 38.487 0.025 0.000 0.986 89 N HN 0.390 nan 8.380 nan 0.000 0.429 90 L N 0.424 121.652 121.223 0.009 0.000 2.023 90 L HA -0.038 4.302 4.340 0.001 0.000 0.205 90 L C 2.599 179.474 176.870 0.009 0.000 1.073 90 L CA 0.715 55.566 54.840 0.019 0.000 0.745 90 L CB -0.388 41.670 42.059 -0.002 0.000 0.900 90 L HN 0.133 nan 8.230 nan 0.000 0.435 91 M N 0.218 119.810 119.600 -0.014 0.000 2.073 91 M HA -0.257 4.223 4.480 0.001 0.000 0.258 91 M C 1.869 178.173 176.300 0.006 0.000 1.070 91 M CA 1.955 57.251 55.300 -0.007 0.000 1.103 91 M CB -0.255 32.333 32.600 -0.020 0.000 1.321 91 M HN 0.286 nan 8.290 nan 0.000 0.405 92 N N 0.084 118.787 118.700 0.005 0.000 2.453 92 N HA -0.143 4.597 4.740 0.001 0.000 0.183 92 N C 1.493 177.013 175.510 0.016 0.000 1.041 92 N CA 1.297 54.352 53.050 0.009 0.000 0.900 92 N CB -0.231 38.260 38.487 0.006 0.000 0.961 92 N HN 0.438 nan 8.380 nan 0.000 0.443 93 M N 0.843 120.456 119.600 0.023 0.000 2.299 93 M HA 0.186 4.667 4.480 0.001 0.000 0.264 93 M C 1.954 178.276 176.300 0.038 0.000 1.095 93 M CA 0.831 56.150 55.300 0.032 0.000 1.165 93 M CB -0.324 32.302 32.600 0.044 0.000 1.349 93 M HN 0.049 nan 8.290 nan 0.000 0.446 94 A N 0.118 122.963 122.820 0.042 0.000 1.933 94 A HA -0.194 4.126 4.320 0.001 0.000 0.218 94 A C 2.240 179.865 177.584 0.069 0.000 1.175 94 A CA 2.029 54.105 52.037 0.066 0.000 0.628 94 A CB -0.813 18.224 19.000 0.062 0.000 0.814 94 A HN 0.588 nan 8.150 nan 0.000 0.444 95 K N -0.268 120.155 120.400 0.039 0.000 2.002 95 K HA -0.069 4.251 4.320 0.001 0.000 0.209 95 K C 1.894 178.503 176.600 0.015 0.000 1.048 95 K CA 1.427 57.728 56.287 0.023 0.000 0.930 95 K CB -0.335 32.172 32.500 0.011 0.000 0.714 95 K HN 0.461 nan 8.250 nan 0.000 0.438 96 L N 0.591 121.824 121.223 0.016 0.000 2.079 96 L HA -0.204 4.136 4.340 0.001 0.000 0.210 96 L C 2.690 179.566 176.870 0.011 0.000 1.081 96 L CA 1.334 56.179 54.840 0.010 0.000 0.752 96 L CB -0.433 41.633 42.059 0.011 0.000 0.896 96 L HN 0.326 nan 8.230 nan 0.000 0.433 97 S N 0.083 115.803 115.700 0.032 0.000 2.357 97 S HA -0.109 4.361 4.470 0.001 0.000 0.221 97 S C 1.951 176.560 174.600 0.015 0.000 1.031 97 S CA 0.910 59.139 58.200 0.048 0.000 0.982 97 S CB -0.125 63.144 63.200 0.114 0.000 0.853 97 S HN 0.283 nan 8.310 nan 0.000 0.458 98 I N 1.247 121.820 120.570 0.006 0.000 2.142 98 I HA -0.199 3.971 4.170 0.001 0.000 0.240 98 I C 2.574 178.629 176.117 -0.102 0.000 1.078 98 I CA 1.415 62.647 61.300 -0.113 0.000 1.343 98 I CB -0.341 37.610 38.000 -0.081 0.000 1.046 98 I HN 0.266 nan 8.210 nan 0.000 0.405 99 K N 0.724 121.092 120.400 -0.053 0.000 2.148 99 K HA -0.080 4.240 4.320 0.001 0.000 0.204 99 K C 2.150 178.727 176.600 -0.038 0.000 1.050 99 K CA 1.256 57.517 56.287 -0.044 0.000 0.942 99 K CB -0.346 32.138 32.500 -0.027 0.000 0.724 99 K HN 0.460 nan 8.250 nan 0.000 0.446 100 G N 1.769 110.550 108.800 -0.032 0.000 2.414 100 G HA2 -0.235 3.726 3.960 0.001 0.000 0.215 100 G HA3 -0.235 3.726 3.960 0.001 0.000 0.215 100 G C 1.433 176.315 174.900 -0.030 0.000 1.188 100 G CA 0.410 45.494 45.100 -0.026 0.000 0.783 100 G HN 0.172 nan 8.290 nan 0.000 0.537 101 L N 1.119 122.313 121.223 -0.049 0.000 2.013 101 L HA -0.052 4.289 4.340 0.001 0.000 0.212 101 L C 2.687 179.542 176.870 -0.025 0.000 1.073 101 L CA 1.545 56.359 54.840 -0.045 0.000 0.753 101 L CB -0.588 41.393 42.059 -0.129 0.000 0.890 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 I N -0.388 120.141 120.570 -0.069 0.000 2.163 102 I HA -0.323 3.848 4.170 0.001 0.000 0.243 102 I C 2.575 178.678 176.117 -0.022 0.000 1.085 102 I CA 1.871 63.136 61.300 -0.058 0.000 1.347 102 I CB -0.508 37.448 38.000 -0.073 0.000 1.044 102 I HN 0.481 nan 8.210 nan 0.000 0.408 103 E N 1.093 121.284 120.200 -0.015 0.000 2.051 103 E HA -0.202 4.149 4.350 0.001 0.000 0.192 103 E C 2.250 178.865 176.600 0.024 0.000 0.991 103 E CA 1.851 58.250 56.400 -0.002 0.000 0.799 103 E CB 0.061 29.758 29.700 -0.005 0.000 0.748 103 E HN 0.354 nan 8.360 nan 0.000 0.449 104 S N 0.661 116.388 115.700 0.046 0.000 2.359 104 S HA -0.267 4.203 4.470 0.001 0.000 0.223 104 S C 2.059 176.757 174.600 0.164 0.000 1.039 104 S CA 1.370 59.638 58.200 0.113 0.000 1.042 104 S CB -0.501 62.772 63.200 0.121 0.000 0.915 104 S HN 0.530 nan 8.310 nan 0.000 0.439 105 A N 1.432 124.333 122.820 0.135 0.000 1.855 105 A HA 0.076 4.396 4.320 0.001 0.000 0.215 105 A C 2.133 179.707 177.584 -0.017 0.000 1.191 105 A CA 1.084 53.141 52.037 0.033 0.000 0.613 105 A CB -0.841 18.158 19.000 -0.002 0.000 0.829 105 A HN 0.437 nan 8.150 nan 0.000 0.442 106 L N 0.134 121.349 121.223 -0.012 0.000 2.189 106 L HA -0.224 4.116 4.340 0.001 0.000 0.214 106 L C 2.443 179.303 176.870 -0.016 0.000 1.097 106 L CA 1.460 56.286 54.840 -0.023 0.000 0.764 106 L CB -0.569 41.478 42.059 -0.021 0.000 0.900 106 L HN 0.527 nan 8.230 nan 0.000 0.436 107 N N 0.194 118.895 118.700 0.001 0.000 2.395 107 N HA -0.100 4.640 4.740 0.001 0.000 0.175 107 N C 1.817 177.327 175.510 0.000 0.000 1.029 107 N CA 0.564 53.617 53.050 0.004 0.000 0.897 107 N CB 0.278 38.776 38.487 0.019 0.000 0.991 107 N HN 0.210 nan 8.380 nan 0.000 0.441 108 L N 0.836 122.057 121.223 -0.003 0.000 2.072 108 L HA 0.152 4.493 4.340 0.001 0.000 0.205 108 L C 1.136 177.970 176.870 -0.060 0.000 1.079 108 L CA 1.899 56.720 54.840 -0.032 0.000 0.752 108 L CB -0.849 41.155 42.059 -0.093 0.000 0.906 108 L HN 0.313 nan 8.230 nan 0.000 0.436 109 G N 0.340 109.097 108.800 -0.071 0.000 2.221 109 G HA2 -0.295 3.666 3.960 0.001 0.000 0.265 109 G HA3 -0.295 3.666 3.960 0.001 0.000 0.265 109 G C 0.213 175.062 174.900 -0.086 0.000 1.041 109 G CA 0.522 45.581 45.100 -0.068 0.000 0.807 109 G HN 0.507 nan 8.290 nan 0.000 0.502 110 R N -0.823 119.602 120.500 -0.125 0.000 2.604 110 R HA 0.423 4.764 4.340 0.001 0.000 0.270 110 R C -0.118 176.073 176.300 -0.181 0.000 1.052 110 R CA -0.739 55.281 56.100 -0.134 0.000 0.902 110 R CB 0.982 31.209 30.300 -0.122 0.000 1.233 110 R HN 0.135 nan 8.270 nan 0.000 0.455 111 T N 3.564 118.027 114.554 -0.153 0.000 2.903 111 T HA -0.003 4.347 4.350 0.001 0.000 0.299 111 T C 0.587 175.148 174.700 -0.231 0.000 1.041 111 T CA 0.498 62.495 62.100 -0.173 0.000 1.138 111 T CB 0.086 68.870 68.868 -0.141 0.000 1.040 111 T HN 0.195 nan 8.240 nan 0.000 0.524 112 L N 3.280 124.341 121.223 -0.270 0.000 2.399 112 L HA 0.561 4.902 4.340 0.001 0.000 0.265 112 L C 0.535 177.233 176.870 -0.288 0.000 1.089 112 L CA -0.957 53.701 54.840 -0.303 0.000 0.802 112 L CB 0.972 42.876 42.059 -0.259 0.000 1.180 112 L HN 0.765 nan 8.230 nan 0.000 0.454 113 D N -1.452 118.856 120.400 -0.155 0.000 2.784 113 D HA 0.249 4.890 4.640 0.001 0.000 0.256 113 D C 0.202 176.600 176.300 0.162 0.000 1.129 113 D CA -0.619 53.317 54.000 -0.107 0.000 1.102 113 D CB 0.777 41.563 40.800 -0.023 0.000 1.330 113 D HN 0.233 nan 8.370 nan 0.000 0.626 114 S N -0.944 114.927 115.700 0.285 0.000 2.603 114 S HA 0.008 4.478 4.470 0.001 0.000 0.220 114 S C 0.475 175.226 174.600 0.251 0.000 0.967 114 S CA 0.162 58.594 58.200 0.387 0.000 0.920 114 S CB -0.266 63.116 63.200 0.303 0.000 0.773 114 S HN 0.369 nan 8.310 nan 0.000 0.529 115 D N 0.078 120.602 120.400 0.207 0.000 2.216 115 D HA 0.019 4.659 4.640 0.001 0.000 0.208 115 D C 0.235 176.663 176.300 0.214 0.000 0.960 115 D CA 0.299 54.401 54.000 0.170 0.000 0.861 115 D CB -0.189 40.689 40.800 0.130 0.000 0.985 115 D HN 0.326 nan 8.370 nan 0.000 0.493 116 Y N 2.336 122.692 120.300 0.093 0.000 2.834 116 Y HA 0.031 4.581 4.550 0.001 0.000 0.355 116 Y C 1.352 177.316 175.900 0.107 0.000 1.287 116 Y CA -0.738 57.411 58.100 0.082 0.000 1.647 116 Y CB 0.294 38.797 38.460 0.071 0.000 1.221 116 Y HN -0.086 nan 8.280 nan 0.000 0.519 117 A N 7.350 130.083 122.820 -0.145 0.000 1.858 117 A HA -0.105 4.216 4.320 0.001 0.000 0.216 117 A C -0.184 177.288 177.584 -0.187 0.000 1.190 117 A CA 1.333 53.297 52.037 -0.122 0.000 0.617 117 A CB -1.629 17.303 19.000 -0.113 0.000 0.827 117 A HN 0.662 nan 8.150 nan 0.000 0.443 118 P HA -0.171 nan 4.420 nan 0.000 0.219 118 P C 1.427 178.667 177.300 -0.100 0.000 1.144 118 P CA 1.024 63.942 63.100 -0.303 0.000 0.806 118 P CB 0.002 31.401 31.700 -0.503 0.000 0.771 119 L N -0.809 120.407 121.223 -0.011 0.000 2.084 119 L HA -0.056 4.284 4.340 0.001 0.000 0.202 119 L C 2.141 179.144 176.870 0.222 0.000 1.074 119 L CA 1.861 56.812 54.840 0.184 0.000 0.757 119 L CB -1.370 40.937 42.059 0.414 0.000 0.918 119 L HN -0.180 nan 8.230 nan 0.000 0.444 120 Q N -0.221 119.737 119.800 0.263 0.000 2.135 120 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 120 Q C 2.161 178.241 176.000 0.135 0.000 0.981 120 Q CA 1.350 57.320 55.803 0.279 0.000 0.856 120 Q CB -0.636 28.210 28.738 0.179 0.000 0.902 120 Q HN 0.583 nan 8.270 nan 0.000 0.425 121 Q N -0.208 119.629 119.800 0.063 0.000 2.077 121 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 121 Q C 1.961 177.964 176.000 0.005 0.000 0.989 121 Q CA 1.362 57.174 55.803 0.014 0.000 0.853 121 Q CB -0.394 28.341 28.738 -0.004 0.000 0.907 121 Q HN 0.418 nan 8.270 nan 0.000 0.418 122 F N 0.082 119.957 119.950 -0.125 0.000 2.102 122 F HA -0.192 4.335 4.527 0.000 0.000 0.298 122 F C 1.906 177.591 175.800 -0.192 0.000 1.105 122 F CA 1.361 59.237 58.000 -0.207 0.000 1.239 122 F CB -0.818 37.975 39.000 -0.346 0.000 0.991 122 F HN 0.012 nan 8.300 nan 0.000 0.474 123 F N -0.086 119.588 119.950 -0.460 0.000 2.216 123 F HA -0.191 4.336 4.527 0.001 0.000 0.300 123 F C 2.316 177.848 175.800 -0.448 0.000 1.085 123 F CA 1.150 58.814 58.000 -0.560 0.000 1.326 123 F CB -0.710 38.153 39.000 -0.228 0.000 1.027 123 F HN -0.164 nan 8.300 nan 0.000 0.497 124 V N -0.693 119.123 119.914 -0.163 0.000 2.343 124 V HA -0.251 3.870 4.120 0.001 0.000 0.247 124 V C 2.160 177.961 176.094 -0.487 0.000 1.051 124 V CA 1.409 63.540 62.300 -0.282 0.000 1.036 124 V CB -0.695 31.005 31.823 -0.205 0.000 0.654 124 V HN 0.165 nan 8.190 nan 0.000 0.451 125 V N -0.700 118.998 119.914 -0.360 0.000 2.244 125 V HA -0.282 3.838 4.120 0.001 0.000 0.244 125 V C 2.341 178.278 176.094 -0.263 0.000 1.042 125 V CA 2.328 64.466 62.300 -0.270 0.000 1.006 125 V CB -0.663 31.086 31.823 -0.124 0.000 0.641 125 V HN 0.528 nan 8.190 nan 0.000 0.446 126 M N 0.073 119.434 119.600 -0.398 0.000 2.337 126 M HA -0.197 4.284 4.480 0.001 0.000 0.261 126 M C 1.894 178.026 176.300 -0.280 0.000 1.067 126 M CA 1.745 56.843 55.300 -0.338 0.000 1.074 126 M CB -0.513 31.725 32.600 -0.604 0.000 1.395 126 M HN 0.468 nan 8.290 nan 0.000 0.431 127 E N -1.553 118.429 120.200 -0.363 0.000 2.086 127 E HA -0.161 4.190 4.350 0.001 0.000 0.190 127 E C 1.750 178.213 176.600 -0.229 0.000 0.975 127 E CA 0.906 57.006 56.400 -0.501 0.000 0.813 127 E CB -0.159 29.241 29.700 -0.499 0.000 0.768 127 E HN 0.725 nan 8.360 nan 0.000 0.457 128 H N -0.978 117.998 119.070 -0.156 0.000 2.421 128 H HA -0.104 4.453 4.556 0.000 0.000 0.298 128 H C 2.249 177.582 175.328 0.009 0.000 1.087 128 H CA 0.997 57.016 56.048 -0.049 0.000 1.330 128 H CB 0.146 29.896 29.762 -0.019 0.000 1.388 128 H HN 0.303 nan 8.280 nan 0.000 0.526 129 C N 0.415 119.775 119.300 0.100 0.000 2.446 129 C HA -0.090 4.371 4.460 0.001 0.000 0.277 129 C C 2.544 177.602 174.990 0.112 0.000 1.275 129 C CA 0.568 59.634 59.018 0.079 0.000 1.727 129 C CB -0.768 26.985 27.740 0.021 0.000 2.010 129 C HN 0.478 nan 8.230 nan 0.000 0.486 130 L N 0.256 121.517 121.223 0.063 0.000 2.552 130 L HA -0.016 4.324 4.340 0.001 0.000 0.227 130 L C 2.334 179.375 176.870 0.286 0.000 1.146 130 L CA 1.092 56.030 54.840 0.163 0.000 0.858 130 L CB -0.434 41.654 42.059 0.049 0.000 0.969 130 L HN 0.386 nan 8.230 nan 0.000 0.451 131 K N -1.661 118.856 120.400 0.195 0.000 2.352 131 K HA 0.029 4.350 4.320 0.001 0.000 0.194 131 K C 0.665 177.398 176.600 0.222 0.000 1.038 131 K CA -0.151 56.259 56.287 0.206 0.000 1.023 131 K CB 0.282 32.871 32.500 0.149 0.000 0.840 131 K HN 0.139 nan 8.250 nan 0.000 0.519 132 H N 0.341 119.513 119.070 0.170 0.000 2.848 132 H HA 0.037 4.593 4.556 0.001 0.000 0.317 132 H C 0.840 176.307 175.328 0.232 0.000 1.046 132 H CA 1.655 57.790 56.048 0.144 0.000 1.470 132 H CB 0.713 30.533 29.762 0.096 0.000 1.483 132 H HN 0.529 nan 8.280 nan 0.000 0.548 133 G N 4.614 113.429 108.800 0.027 0.000 2.159 133 G HA2 -0.247 3.714 3.960 0.001 0.000 0.256 133 G HA3 -0.247 3.714 3.960 0.001 0.000 0.256 133 G C 0.431 175.454 174.900 0.206 0.000 0.977 133 G CA 0.222 45.444 45.100 0.204 0.000 0.652 133 G HN 0.612 nan 8.290 nan 0.000 0.531 134 L N 0.653 121.920 121.223 0.073 0.000 2.456 134 L HA 0.263 4.603 4.340 0.001 0.000 0.272 134 L C 1.395 178.237 176.870 -0.046 0.000 1.189 134 L CA 0.030 54.800 54.840 -0.117 0.000 0.846 134 L CB 0.435 42.399 42.059 -0.157 0.000 1.111 134 L HN 0.135 nan 8.230 nan 0.000 0.475 135 K N 1.589 121.961 120.400 -0.048 0.000 2.140 135 K HA 0.585 4.905 4.320 0.001 0.000 0.237 135 K C -0.138 176.447 176.600 -0.025 0.000 1.045 135 K CA -0.529 55.745 56.287 -0.020 0.000 0.896 135 K CB 0.649 33.138 32.500 -0.019 0.000 1.122 135 K HN 0.685 nan 8.250 nan 0.000 0.503 145 K N 0.879 121.277 120.400 -0.003 0.000 2.432 145 K HA 0.064 4.384 4.320 0.001 0.000 0.196 145 K C 0.725 177.285 176.600 -0.068 0.000 1.038 145 K CA 0.629 56.911 56.287 -0.008 0.000 0.986 145 K CB -0.033 32.454 32.500 -0.021 0.000 0.782 145 K HN 0.578 nan 8.250 nan 0.000 0.485 146 S N 0.477 116.142 115.700 -0.058 0.000 3.525 146 S HA -0.296 4.175 4.470 0.001 0.000 0.629 146 S C 0.944 175.489 174.600 -0.091 0.000 2.621 146 S CA 1.309 59.484 58.200 -0.043 0.000 3.752 146 S CB -1.301 61.889 63.200 -0.016 0.000 0.260 146 S HN 0.440 nan 8.310 nan 0.000 1.214 147 F N 0.681 120.608 119.950 -0.039 0.000 2.699 147 F HA 0.282 4.810 4.527 0.001 0.000 0.298 147 F C 1.864 177.609 175.800 -0.090 0.000 1.154 147 F CA 0.968 58.927 58.000 -0.068 0.000 1.457 147 F CB -0.577 38.444 39.000 0.035 0.000 1.106 147 F HN 0.542 nan 8.300 nan 0.000 0.585 148 W N 2.104 122.917 121.300 -0.813 0.000 2.678 148 W HA 0.108 4.768 4.660 0.000 0.000 0.256 148 W C 1.783 177.981 176.519 -0.536 0.000 1.280 148 W CA 0.893 57.812 57.345 -0.710 0.000 1.345 148 W CB -0.224 28.840 29.460 -0.659 0.000 1.118 148 W HN 0.202 nan 8.180 nan 0.000 0.629 149 G N 1.792 110.195 108.800 -0.662 0.000 2.414 149 G HA2 -0.244 3.717 3.960 0.001 0.000 0.215 149 G HA3 -0.244 3.717 3.960 0.001 0.000 0.215 149 G C -0.953 173.114 174.900 -1.388 0.000 1.188 149 G CA 0.973 45.559 45.100 -0.857 0.000 0.783 149 G HN 0.163 nan 8.290 nan 0.000 0.537 150 P HA -0.001 nan 4.420 nan 0.000 0.218 150 P C 1.956 178.847 177.300 -0.681 0.000 1.149 150 P CA 0.631 63.072 63.100 -1.099 0.000 0.817 150 P CB -0.046 31.436 31.700 -0.364 0.000 0.785 151 L N -0.572 120.193 121.223 -0.764 0.000 2.156 151 L HA -0.118 4.222 4.340 0.001 0.000 0.208 151 L C 2.190 178.360 176.870 -1.167 0.000 1.095 151 L CA 1.321 55.596 54.840 -0.941 0.000 0.770 151 L CB -0.880 40.555 42.059 -1.040 0.000 0.914 151 L HN 0.021 nan 8.230 nan 0.000 0.439 152 E N 0.109 119.506 120.200 -1.338 0.000 2.267 152 E HA -0.245 4.105 4.350 0.001 0.000 0.197 152 E C 2.025 178.315 176.600 -0.517 0.000 0.998 152 E CA 0.734 56.527 56.400 -1.012 0.000 0.830 152 E CB -0.051 29.113 29.700 -0.893 0.000 0.751 152 E HN 0.257 nan 8.360 nan 0.000 0.491 153 L N 0.366 121.330 121.223 -0.432 0.000 2.201 153 L HA -0.131 4.210 4.340 0.001 0.000 0.212 153 L C 2.018 178.799 176.870 -0.148 0.000 1.105 153 L CA 1.013 55.735 54.840 -0.197 0.000 0.775 153 L CB -0.128 41.878 42.059 -0.088 0.000 0.913 153 L HN -0.067 nan 8.230 nan 0.000 0.440 154 V N 0.891 120.681 119.914 -0.207 0.000 2.220 154 V HA -0.406 3.714 4.120 0.001 0.000 0.250 154 V C 2.580 178.626 176.094 -0.080 0.000 1.056 154 V CA 2.318 64.550 62.300 -0.113 0.000 1.016 154 V CB -1.117 30.628 31.823 -0.130 0.000 0.639 154 V HN 0.741 nan 8.190 nan 0.000 0.446 155 E N 0.871 121.019 120.200 -0.087 0.000 2.147 155 E HA -0.317 4.034 4.350 0.001 0.000 0.199 155 E C 1.980 178.574 176.600 -0.009 0.000 1.005 155 E CA 1.878 58.258 56.400 -0.033 0.000 0.810 155 E CB -0.469 29.228 29.700 -0.006 0.000 0.736 155 E HN 0.616 nan 8.360 nan 0.000 0.460 156 K N 0.243 120.628 120.400 -0.024 0.000 2.362 156 K HA 0.008 4.328 4.320 0.001 0.000 0.200 156 K C 1.965 178.573 176.600 0.014 0.000 1.046 156 K CA 0.955 57.239 56.287 -0.005 0.000 0.952 156 K CB 0.069 32.561 32.500 -0.014 0.000 0.753 156 K HN 0.265 nan 8.250 nan 0.000 0.466 157 L N -0.369 120.866 121.223 0.021 0.000 2.362 157 L HA 0.100 4.441 4.340 0.001 0.000 0.204 157 L C 0.427 177.340 176.870 0.072 0.000 1.060 157 L CA 0.131 54.999 54.840 0.047 0.000 0.827 157 L CB 0.629 42.722 42.059 0.056 0.000 1.027 157 L HN -0.191 nan 8.230 nan 0.000 0.474 158 V N 1.105 121.069 119.914 0.083 0.000 2.327 158 V HA 0.215 4.336 4.120 0.001 0.000 0.272 158 V C -1.773 174.380 176.094 0.098 0.000 1.019 158 V CA -0.873 61.509 62.300 0.136 0.000 0.814 158 V CB 1.266 33.261 31.823 0.288 0.000 1.040 158 V HN -0.038 nan 8.190 nan 0.000 0.440 159 P HA -0.203 nan 4.420 nan 0.000 0.220 159 P C 1.399 178.749 177.300 0.083 0.000 1.144 159 P CA 1.044 64.183 63.100 0.065 0.000 0.800 159 P CB 0.380 32.114 31.700 0.057 0.000 0.772 160 E N -0.366 119.909 120.200 0.125 0.000 2.472 160 E HA -0.080 4.271 4.350 0.001 0.000 0.200 160 E C 1.243 177.953 176.600 0.183 0.000 1.046 160 E CA 0.536 57.028 56.400 0.154 0.000 0.871 160 E CB -0.273 29.540 29.700 0.187 0.000 0.806 160 E HN 0.145 nan 8.360 nan 0.000 0.533 161 A N -0.163 122.719 122.820 0.103 0.000 2.390 161 A HA 0.457 4.778 4.320 0.001 0.000 0.232 161 A C 1.900 179.516 177.584 0.054 0.000 1.233 161 A CA 0.495 52.519 52.037 -0.022 0.000 0.907 161 A CB 0.180 18.864 19.000 -0.527 0.000 0.967 161 A HN 0.304 nan 8.150 nan 0.000 0.512 162 A N 0.310 123.171 122.820 0.068 0.000 2.019 162 A HA -0.089 4.231 4.320 0.001 0.000 0.219 162 A C 1.853 179.496 177.584 0.099 0.000 1.164 162 A CA 1.547 53.632 52.037 0.080 0.000 0.644 162 A CB -0.230 18.805 19.000 0.060 0.000 0.805 162 A HN 0.427 nan 8.150 nan 0.000 0.449 163 E N 0.602 120.854 120.200 0.088 0.000 2.001 163 E HA -0.211 4.139 4.350 0.001 0.000 0.195 163 E C 2.104 178.760 176.600 0.093 0.000 1.002 163 E CA 1.652 58.100 56.400 0.079 0.000 0.819 163 E CB -0.889 28.849 29.700 0.064 0.000 0.769 163 E HN 0.861 nan 8.360 nan 0.000 0.454 164 I N -0.452 120.166 120.570 0.080 0.000 2.454 164 I HA -0.160 4.011 4.170 0.001 0.000 0.254 164 I C 1.956 178.218 176.117 0.240 0.000 1.156 164 I CA 1.479 62.815 61.300 0.060 0.000 1.433 164 I CB -0.706 37.215 38.000 -0.133 0.000 1.082 164 I HN -0.127 nan 8.210 nan 0.000 0.432 165 T N 1.389 116.172 114.554 0.382 0.000 2.867 165 T HA 0.027 4.378 4.350 0.001 0.000 0.268 165 T C 1.935 176.836 174.700 0.335 0.000 1.057 165 T CA 1.558 63.986 62.100 0.547 0.000 1.136 165 T CB -0.155 68.941 68.868 0.381 0.000 0.874 165 T HN 0.626 nan 8.240 nan 0.000 0.466 166 A N 0.535 123.476 122.820 0.202 0.000 2.178 166 A HA 0.191 4.512 4.320 0.001 0.000 0.211 166 A C 2.338 179.979 177.584 0.095 0.000 1.157 166 A CA 0.558 52.674 52.037 0.131 0.000 0.780 166 A CB -0.169 18.886 19.000 0.093 0.000 0.828 166 A HN 0.381 nan 8.150 nan 0.000 0.476 167 S N -0.331 115.427 115.700 0.097 0.000 2.522 167 S HA -0.029 4.442 4.470 0.001 0.000 0.227 167 S C 1.638 176.253 174.600 0.024 0.000 0.986 167 S CA 1.225 59.456 58.200 0.052 0.000 0.929 167 S CB -0.021 63.205 63.200 0.043 0.000 0.769 167 S HN 0.794 nan 8.310 nan 0.000 0.529 168 V N -2.032 117.903 119.914 0.034 0.000 3.565 168 V HA 0.307 4.427 4.120 0.001 0.000 0.260 168 V C 0.385 176.416 176.094 -0.105 0.000 1.231 168 V CA -0.085 62.172 62.300 -0.070 0.000 1.100 168 V CB -0.182 31.548 31.823 -0.155 0.000 0.807 168 V HN 0.086 nan 8.190 nan 0.000 0.454 169 K N 1.183 121.576 120.400 -0.012 0.000 2.202 169 K HA 0.179 4.500 4.320 0.001 0.000 0.264 169 K C 0.195 176.788 176.600 -0.011 0.000 1.010 169 K CA 0.273 56.561 56.287 0.001 0.000 0.940 169 K CB 0.466 33.014 32.500 0.079 0.000 0.983 169 K HN 0.244 nan 8.250 nan 0.000 0.475 170 D N 0.438 120.828 120.400 -0.017 0.000 3.018 170 D HA -0.211 4.429 4.640 0.001 0.000 0.224 170 D C -0.453 175.832 176.300 -0.025 0.000 1.185 170 D CA 0.791 54.782 54.000 -0.016 0.000 0.858 170 D CB -0.489 40.311 40.800 0.001 0.000 1.112 170 D HN 0.189 nan 8.370 nan 0.000 0.415 171 L N 0.535 121.732 121.223 -0.043 0.000 2.260 171 L HA 0.273 4.614 4.340 0.001 0.000 0.289 171 L C -1.368 175.473 176.870 -0.049 0.000 1.057 171 L CA -1.275 53.539 54.840 -0.043 0.000 0.811 171 L CB 1.238 43.265 42.059 -0.055 0.000 1.184 171 L HN -0.315 nan 8.230 nan 0.000 0.429 172 P HA -0.174 nan 4.420 nan 0.000 0.216 172 P C 0.938 178.214 177.300 -0.041 0.000 1.167 172 P CA 1.722 64.802 63.100 -0.033 0.000 0.933 172 P CB 0.104 31.790 31.700 -0.024 0.000 0.793 173 G N -1.650 107.125 108.800 -0.041 0.000 3.234 173 G HA2 0.134 4.095 3.960 0.001 0.000 0.221 173 G HA3 0.134 4.095 3.960 0.001 0.000 0.221 173 G C -0.006 174.856 174.900 -0.063 0.000 1.229 173 G CA 0.034 45.108 45.100 -0.045 0.000 0.909 173 G HN 0.171 nan 8.290 nan 0.000 0.510 174 L N 0.195 121.371 121.223 -0.079 0.000 2.480 174 L HA 0.457 4.797 4.340 0.001 0.000 0.253 174 L C 0.586 177.385 176.870 -0.118 0.000 1.324 174 L CA -0.477 54.295 54.840 -0.114 0.000 0.916 174 L CB 1.083 43.056 42.059 -0.142 0.000 1.160 174 L HN -0.185 nan 8.230 nan 0.000 0.503 175 K N 0.361 120.702 120.400 -0.097 0.000 2.404 175 K HA 0.278 4.599 4.320 0.001 0.000 0.194 175 K C 0.332 176.875 176.600 -0.096 0.000 1.023 175 K CA 0.265 56.501 56.287 -0.085 0.000 1.094 175 K CB 0.356 32.821 32.500 -0.058 0.000 0.841 175 K HN 0.603 nan 8.250 nan 0.000 0.523 176 T N -2.829 111.648 114.554 -0.128 0.000 2.886 176 T HA 0.342 4.693 4.350 0.001 0.000 0.292 176 T C -2.484 172.088 174.700 -0.214 0.000 1.012 176 T CA -2.062 59.959 62.100 -0.131 0.000 0.982 176 T CB 2.608 71.420 68.868 -0.092 0.000 1.018 176 T HN -0.334 nan 8.240 nan 0.000 0.451 177 P HA -0.174 nan 4.420 nan 0.000 0.217 177 P C 1.713 178.776 177.300 -0.394 0.000 1.158 177 P CA 0.848 63.790 63.100 -0.264 0.000 0.887 177 P CB -0.039 31.623 31.700 -0.063 0.000 0.792 178 V N -0.679 119.072 119.914 -0.272 0.000 2.490 178 V HA -0.153 3.967 4.120 0.001 0.000 0.250 178 V C 2.503 178.484 176.094 -0.189 0.000 1.061 178 V CA 2.366 64.512 62.300 -0.257 0.000 1.064 178 V CB -1.811 30.009 31.823 -0.005 0.000 0.670 178 V HN 0.210 nan 8.190 nan 0.000 0.461 179 G N -0.148 108.529 108.800 -0.205 0.000 2.421 179 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 179 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 179 G C 1.751 176.472 174.900 -0.297 0.000 1.143 179 G CA 0.271 45.260 45.100 -0.185 0.000 0.784 179 G HN 0.447 nan 8.290 nan 0.000 0.541 180 R N 0.059 120.237 120.500 -0.537 0.000 2.119 180 R HA 0.036 4.376 4.340 0.001 0.000 0.222 180 R C 2.839 178.637 176.300 -0.837 0.000 1.088 180 R CA 0.816 56.399 56.100 -0.862 0.000 0.984 180 R CB -0.349 29.057 30.300 -1.490 0.000 0.884 180 R HN 0.328 nan 8.270 nan 0.000 0.447 181 G N 1.230 109.675 108.800 -0.593 0.000 2.403 181 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 181 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 181 G C 1.413 176.547 174.900 0.390 0.000 1.154 181 G CA 0.169 45.273 45.100 0.005 0.000 0.784 181 G HN 0.201 nan 8.290 nan 0.000 0.538 182 R N 0.650 121.298 120.500 0.247 0.000 2.061 182 R HA 0.062 4.403 4.340 0.001 0.000 0.230 182 R C 3.012 179.260 176.300 -0.086 0.000 1.140 182 R CA 1.214 57.385 56.100 0.119 0.000 0.940 182 R CB -0.585 29.732 30.300 0.028 0.000 0.839 182 R HN 0.286 nan 8.270 nan 0.000 0.429 183 A N 0.366 123.109 122.820 -0.129 0.000 2.024 183 A HA -0.208 4.112 4.320 0.001 0.000 0.220 183 A C 1.853 179.384 177.584 -0.089 0.000 1.164 183 A CA 1.246 53.174 52.037 -0.182 0.000 0.643 183 A CB -0.744 18.158 19.000 -0.164 0.000 0.806 183 A HN 0.613 nan 8.150 nan 0.000 0.451 184 W N 0.352 121.568 121.300 -0.140 0.000 2.407 184 W HA -0.062 4.598 4.660 0.000 0.000 0.305 184 W C 1.775 178.339 176.519 0.074 0.000 1.196 184 W CA 1.661 59.014 57.345 0.013 0.000 1.311 184 W CB -0.249 29.328 29.460 0.195 0.000 1.135 184 W HN 0.242 nan 8.180 nan 0.000 0.514 185 L N 0.451 121.885 121.223 0.352 0.000 2.079 185 L HA -0.231 4.109 4.340 0.001 0.000 0.210 185 L C 2.579 179.457 176.870 0.014 0.000 1.081 185 L CA 1.609 56.605 54.840 0.260 0.000 0.752 185 L CB -0.887 41.377 42.059 0.342 0.000 0.896 185 L HN -0.030 nan 8.230 nan 0.000 0.433 186 R N -0.054 120.214 120.500 -0.387 0.000 2.096 186 R HA -0.103 4.238 4.340 0.001 0.000 0.235 186 R C 2.260 178.486 176.300 -0.124 0.000 1.127 186 R CA 1.082 56.831 56.100 -0.585 0.000 0.968 186 R CB -0.310 29.234 30.300 -1.261 0.000 0.861 186 R HN 0.339 nan 8.270 nan 0.000 0.440 187 L N -0.155 120.971 121.223 -0.162 0.000 2.217 187 L HA -0.043 4.297 4.340 0.001 0.000 0.211 187 L C 2.376 179.188 176.870 -0.097 0.000 1.107 187 L CA 0.832 55.620 54.840 -0.087 0.000 0.783 187 L CB -0.346 41.620 42.059 -0.154 0.000 0.919 187 L HN 0.237 nan 8.230 nan 0.000 0.442 188 A N -0.602 122.097 122.820 -0.202 0.000 2.132 188 A HA -0.035 4.286 4.320 0.001 0.000 0.213 188 A C 2.143 179.751 177.584 0.039 0.000 1.154 188 A CA 0.380 52.333 52.037 -0.140 0.000 0.753 188 A CB -0.177 18.606 19.000 -0.361 0.000 0.826 188 A HN 0.288 nan 8.150 nan 0.000 0.469 189 L N -0.785 120.545 121.223 0.178 0.000 2.240 189 L HA 0.069 4.409 4.340 0.001 0.000 0.211 189 L C 1.977 178.971 176.870 0.206 0.000 1.106 189 L CA 1.546 56.553 54.840 0.279 0.000 0.793 189 L CB -0.654 41.765 42.059 0.599 0.000 0.927 189 L HN 0.447 nan 8.230 nan 0.000 0.446 190 M N -1.150 118.579 119.600 0.216 0.000 2.419 190 M HA -0.133 4.347 4.480 0.001 0.000 0.264 190 M C 1.813 178.146 176.300 0.054 0.000 1.082 190 M CA 1.086 56.467 55.300 0.135 0.000 1.119 190 M CB -0.036 32.659 32.600 0.158 0.000 1.398 190 M HN 0.287 nan 8.290 nan 0.000 0.453 191 Q N 0.497 120.319 119.800 0.037 0.000 2.424 191 Q HA 0.012 4.353 4.340 0.001 0.000 0.204 191 Q C 0.080 176.057 176.000 -0.038 0.000 0.933 191 Q CA 0.260 56.063 55.803 0.000 0.000 0.929 191 Q CB 0.310 29.051 28.738 0.005 0.000 1.037 191 Q HN 0.354 nan 8.270 nan 0.000 0.511 192 K N -0.084 120.296 120.400 -0.033 0.000 3.088 192 K HA -0.193 4.128 4.320 0.001 0.000 0.273 192 K C 0.122 176.646 176.600 -0.127 0.000 1.111 192 K CA 0.598 56.849 56.287 -0.060 0.000 0.803 192 K CB -0.641 31.829 32.500 -0.051 0.000 1.226 192 K HN 0.047 nan 8.250 nan 0.000 0.485 193 K N 0.099 120.371 120.400 -0.214 0.000 2.374 193 K HA 0.121 4.442 4.320 0.001 0.000 0.202 193 K C 1.357 177.592 176.600 -0.609 0.000 1.040 193 K CA -0.171 55.819 56.287 -0.495 0.000 1.085 193 K CB 0.348 32.408 32.500 -0.732 0.000 0.873 193 K HN 0.070 nan 8.250 nan 0.000 0.539 194 L N 2.162 123.256 121.223 -0.215 0.000 2.043 194 L HA -0.224 4.117 4.340 0.001 0.000 0.212 194 L C 2.185 179.079 176.870 0.040 0.000 1.075 194 L CA 2.149 56.994 54.840 0.009 0.000 0.752 194 L CB -0.738 41.404 42.059 0.138 0.000 0.891 194 L HN 0.214 nan 8.230 nan 0.000 0.432 195 S N -1.739 113.944 115.700 -0.028 0.000 2.357 195 S HA -0.217 4.254 4.470 0.001 0.000 0.221 195 S C 1.962 176.561 174.600 -0.001 0.000 1.031 195 S CA 0.937 59.141 58.200 0.008 0.000 0.982 195 S CB -0.732 62.457 63.200 -0.018 0.000 0.853 195 S HN 0.607 nan 8.310 nan 0.000 0.458 196 E N 0.157 120.296 120.200 -0.102 0.000 2.070 196 E HA -0.215 4.136 4.350 0.001 0.000 0.197 196 E C 1.835 178.485 176.600 0.083 0.000 1.004 196 E CA 1.672 58.029 56.400 -0.072 0.000 0.805 196 E CB -0.285 29.300 29.700 -0.192 0.000 0.744 196 E HN 0.683 nan 8.360 nan 0.000 0.451 197 Y N -0.131 120.246 120.300 0.128 0.000 2.181 197 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 197 Y C 2.411 178.408 175.900 0.163 0.000 1.146 197 Y CA 0.868 59.077 58.100 0.182 0.000 1.164 197 Y CB -0.621 38.026 38.460 0.311 0.000 0.982 197 Y HN 0.156 nan 8.280 nan 0.000 0.515 198 M N 0.248 120.031 119.600 0.305 0.000 2.086 198 M HA -0.205 4.275 4.480 0.001 0.000 0.261 198 M C 1.941 178.320 176.300 0.133 0.000 1.067 198 M CA 1.587 57.009 55.300 0.203 0.000 1.116 198 M CB -1.067 31.634 32.600 0.168 0.000 1.348 198 M HN 0.221 nan 8.290 nan 0.000 0.407 199 K N -0.094 120.374 120.400 0.112 0.000 2.147 199 K HA -0.035 4.286 4.320 0.001 0.000 0.205 199 K C 2.025 178.677 176.600 0.086 0.000 1.049 199 K CA 1.234 57.567 56.287 0.077 0.000 0.936 199 K CB -0.202 32.332 32.500 0.057 0.000 0.722 199 K HN 0.295 nan 8.250 nan 0.000 0.446 200 A N 1.254 124.150 122.820 0.126 0.000 1.972 200 A HA -0.110 4.211 4.320 0.001 0.000 0.219 200 A C 2.031 179.673 177.584 0.097 0.000 1.169 200 A CA 1.176 53.287 52.037 0.123 0.000 0.635 200 A CB -0.389 18.720 19.000 0.182 0.000 0.810 200 A HN 0.136 nan 8.150 nan 0.000 0.446 201 L N -0.384 120.899 121.223 0.099 0.000 2.084 201 L HA -0.024 4.317 4.340 0.001 0.000 0.202 201 L C 2.492 179.390 176.870 0.046 0.000 1.074 201 L CA 1.275 56.159 54.840 0.072 0.000 0.757 201 L CB -0.630 41.471 42.059 0.071 0.000 0.918 201 L HN 0.605 nan 8.230 nan 0.000 0.444 202 I N -2.455 118.134 120.570 0.032 0.000 2.850 202 I HA -0.181 3.989 4.170 0.001 0.000 0.266 202 I C 1.086 177.213 176.117 0.017 0.000 1.257 202 I CA 1.432 62.736 61.300 0.007 0.000 1.465 202 I CB -0.484 37.516 38.000 -0.000 0.000 1.091 202 I HN 0.197 nan 8.210 nan 0.000 0.467 203 N N 1.258 119.977 118.700 0.032 0.000 2.276 203 N HA 0.128 4.869 4.740 0.001 0.000 0.212 203 N C -0.351 175.179 175.510 0.033 0.000 1.127 203 N CA 0.127 53.196 53.050 0.031 0.000 0.834 203 N CB 0.363 38.872 38.487 0.037 0.000 1.014 203 N HN 0.192 nan 8.380 nan 0.000 0.491 204 K N -0.066 120.356 120.400 0.036 0.000 3.394 204 K HA 0.171 4.491 4.320 0.001 0.000 0.175 204 K C 0.102 176.729 176.600 0.045 0.000 1.047 204 K CA -0.075 56.236 56.287 0.040 0.000 0.814 204 K CB 0.444 32.973 32.500 0.049 0.000 0.803 204 K HN 0.061 nan 8.250 nan 0.000 0.522 205 K N 0.521 120.941 120.400 0.033 0.000 2.442 205 K HA -0.157 4.164 4.320 0.001 0.000 0.199 205 K C 0.863 177.487 176.600 0.039 0.000 1.044 205 K CA 1.217 57.525 56.287 0.035 0.000 0.941 205 K CB 0.296 32.807 32.500 0.019 0.000 0.759 205 K HN 0.137 nan 8.250 nan 0.000 0.472 206 E N 0.597 120.815 120.200 0.029 0.000 2.150 206 E HA -0.101 4.249 4.350 0.001 0.000 0.193 206 E C 1.681 178.288 176.600 0.012 0.000 0.985 206 E CA 0.883 57.293 56.400 0.017 0.000 0.814 206 E CB 0.015 29.721 29.700 0.010 0.000 0.752 206 E HN 0.257 nan 8.360 nan 0.000 0.466 207 L N -0.676 120.568 121.223 0.034 0.000 2.202 207 L HA 0.031 4.371 4.340 0.001 0.000 0.205 207 L C 1.711 178.638 176.870 0.095 0.000 1.083 207 L CA 0.079 54.941 54.840 0.037 0.000 0.790 207 L CB -0.210 41.892 42.059 0.072 0.000 0.942 207 L HN 0.115 nan 8.230 nan 0.000 0.452 208 L N 0.537 121.864 121.223 0.173 0.000 2.450 208 L HA -0.137 4.204 4.340 0.001 0.000 0.224 208 L C 2.735 179.793 176.870 0.314 0.000 1.149 208 L CA 1.546 56.584 54.840 0.330 0.000 0.816 208 L CB -0.668 41.507 42.059 0.194 0.000 0.932 208 L HN 0.352 nan 8.230 nan 0.000 0.449 209 S N -1.472 114.301 115.700 0.121 0.000 2.371 209 S HA -0.230 4.240 4.470 0.001 0.000 0.224 209 S C 1.892 176.475 174.600 -0.027 0.000 1.029 209 S CA 0.897 59.140 58.200 0.072 0.000 0.978 209 S CB -0.585 62.626 63.200 0.019 0.000 0.833 209 S HN 0.573 nan 8.310 nan 0.000 0.466 210 E N 0.306 120.380 120.200 -0.210 0.000 2.233 210 E HA -0.204 4.146 4.350 0.001 0.000 0.199 210 E C 1.100 177.375 176.600 -0.541 0.000 1.004 210 E CA 1.518 57.644 56.400 -0.456 0.000 0.819 210 E CB -0.172 29.083 29.700 -0.742 0.000 0.738 210 E HN 0.719 nan 8.360 nan 0.000 0.478 211 F N -1.557 118.379 119.950 -0.023 0.000 2.419 211 F HA 0.191 4.718 4.527 0.000 0.000 0.283 211 F C 0.531 176.189 175.800 -0.237 0.000 1.044 211 F CA -0.079 57.818 58.000 -0.171 0.000 1.376 211 F CB -0.228 38.602 39.000 -0.283 0.000 1.131 211 F HN -0.144 nan 8.300 nan 0.000 0.585 212 Y N 1.030 121.447 120.300 0.194 0.000 2.403 212 Y HA 0.362 4.912 4.550 0.001 0.000 0.323 212 Y C 0.743 176.687 175.900 0.073 0.000 1.226 212 Y CA -1.485 56.693 58.100 0.129 0.000 1.235 212 Y CB 0.408 38.950 38.460 0.137 0.000 1.248 212 Y HN -0.179 nan 8.280 nan 0.000 0.489 213 E N 0.424 120.769 120.200 0.241 0.000 2.369 213 E HA 0.007 4.357 4.350 0.001 0.000 0.255 213 E C 0.858 177.543 176.600 0.142 0.000 1.172 213 E CA -0.100 56.385 56.400 0.141 0.000 0.932 213 E CB 1.583 31.349 29.700 0.109 0.000 1.040 213 E HN 0.568 nan 8.360 nan 0.000 0.454 214 V N 1.862 121.830 119.914 0.090 0.000 2.913 214 V HA -0.245 3.875 4.120 0.001 0.000 0.260 214 V C 1.133 177.269 176.094 0.071 0.000 1.098 214 V CA 2.310 64.652 62.300 0.070 0.000 1.121 214 V CB -0.616 31.234 31.823 0.046 0.000 0.714 214 V HN 0.586 nan 8.190 nan 0.000 0.487 215 N N 0.445 119.200 118.700 0.092 0.000 2.203 215 N HA 0.327 5.068 4.740 0.001 0.000 0.207 215 N C 0.357 175.954 175.510 0.145 0.000 1.130 215 N CA 0.490 53.598 53.050 0.096 0.000 0.861 215 N CB 0.092 38.636 38.487 0.096 0.000 1.005 215 N HN 0.417 nan 8.380 nan 0.000 0.507 216 A N 0.468 123.395 122.820 0.178 0.000 2.507 216 A HA 0.160 4.480 4.320 0.001 0.000 0.235 216 A C 1.282 178.901 177.584 0.058 0.000 1.070 216 A CA -0.488 51.703 52.037 0.257 0.000 0.768 216 A CB 0.023 19.222 19.000 0.332 0.000 1.011 216 A HN 0.446 nan 8.150 nan 0.000 0.502 217 L N 1.672 122.885 121.223 -0.018 0.000 1.970 217 L HA -0.202 4.139 4.340 0.001 0.000 0.212 217 L C 2.277 179.052 176.870 -0.159 0.000 1.071 217 L CA 1.788 56.522 54.840 -0.177 0.000 0.751 217 L CB -0.230 41.684 42.059 -0.243 0.000 0.889 217 L HN 0.753 nan 8.230 nan 0.000 0.432 218 M N -0.926 118.517 119.600 -0.261 0.000 2.144 218 M HA -0.240 4.240 4.480 0.001 0.000 0.260 218 M C 2.109 178.249 176.300 -0.267 0.000 1.067 218 M CA 1.701 56.788 55.300 -0.354 0.000 1.095 218 M CB -0.880 31.255 32.600 -0.774 0.000 1.365 218 M HN 0.391 nan 8.290 nan 0.000 0.406 219 M N -0.839 118.617 119.600 -0.240 0.000 2.595 219 M HA 0.030 4.510 4.480 0.001 0.000 0.248 219 M C 0.671 176.940 176.300 -0.052 0.000 1.119 219 M CA 0.642 55.881 55.300 -0.102 0.000 1.079 219 M CB -0.370 32.218 32.600 -0.021 0.000 1.472 219 M HN 0.055 nan 8.290 nan 0.000 0.501 220 E N -0.201 119.961 120.200 -0.063 0.000 2.469 220 E HA 0.122 4.473 4.350 0.001 0.000 0.246 220 E C 0.590 177.165 176.600 -0.043 0.000 0.969 220 E CA -0.233 56.142 56.400 -0.041 0.000 0.881 220 E CB 0.750 30.427 29.700 -0.039 0.000 1.320 220 E HN 0.127 nan 8.360 nan 0.000 0.421 221 E N 0.498 120.678 120.200 -0.032 0.000 2.118 221 E HA -0.251 4.099 4.350 0.001 0.000 0.195 221 E C 1.005 177.586 176.600 -0.032 0.000 0.992 221 E CA 1.579 57.963 56.400 -0.026 0.000 0.804 221 E CB 0.198 29.886 29.700 -0.020 0.000 0.741 221 E HN 0.304 nan 8.360 nan 0.000 0.458 222 E N -0.055 120.118 120.200 -0.046 0.000 2.110 222 E HA -0.094 4.256 4.350 0.001 0.000 0.193 222 E C 1.874 178.449 176.600 -0.043 0.000 0.988 222 E CA 1.106 57.477 56.400 -0.047 0.000 0.804 222 E CB -0.680 28.976 29.700 -0.073 0.000 0.745 222 E HN 0.446 nan 8.360 nan 0.000 0.458 223 G N 0.988 109.754 108.800 -0.056 0.000 2.491 223 G HA2 -0.317 3.643 3.960 0.001 0.000 0.218 223 G HA3 -0.317 3.643 3.960 0.001 0.000 0.218 223 G C 1.717 176.604 174.900 -0.021 0.000 1.180 223 G CA 1.476 46.547 45.100 -0.049 0.000 0.774 223 G HN 0.418 nan 8.290 nan 0.000 0.562 224 A N 1.037 123.845 122.820 -0.020 0.000 1.873 224 A HA -0.108 4.212 4.320 0.001 0.000 0.218 224 A C 2.383 179.966 177.584 -0.001 0.000 1.193 224 A CA 1.895 53.928 52.037 -0.006 0.000 0.629 224 A CB -0.436 18.559 19.000 -0.007 0.000 0.826 224 A HN 0.297 nan 8.150 nan 0.000 0.447 225 I N 0.110 120.676 120.570 -0.006 0.000 2.151 225 I HA -0.265 3.905 4.170 0.001 0.000 0.243 225 I C 2.447 178.567 176.117 0.005 0.000 1.080 225 I CA 1.525 62.824 61.300 -0.003 0.000 1.339 225 I CB -1.349 36.646 38.000 -0.007 0.000 1.039 225 I HN 0.349 nan 8.210 nan 0.000 0.409 226 I N 0.827 121.402 120.570 0.008 0.000 2.394 226 I HA -0.198 3.972 4.170 0.001 0.000 0.251 226 I C 2.663 178.803 176.117 0.040 0.000 1.136 226 I CA 1.072 62.388 61.300 0.026 0.000 1.425 226 I CB -0.492 37.525 38.000 0.029 0.000 1.079 226 I HN 0.103 nan 8.210 nan 0.000 0.425 227 A N 0.976 123.816 122.820 0.034 0.000 2.015 227 A HA -0.061 4.259 4.320 0.001 0.000 0.219 227 A C 2.391 179.993 177.584 0.031 0.000 1.163 227 A CA 1.759 53.823 52.037 0.045 0.000 0.646 227 A CB -1.085 17.939 19.000 0.041 0.000 0.806 227 A HN 0.461 nan 8.150 nan 0.000 0.448 228 G N -0.560 108.250 108.800 0.017 0.000 2.453 228 G HA2 0.041 4.001 3.960 0.001 0.000 0.215 228 G HA3 0.041 4.001 3.960 0.001 0.000 0.215 228 G C 1.466 176.366 174.900 -0.001 0.000 1.147 228 G CA 0.629 45.733 45.100 0.006 0.000 0.802 228 G HN 0.409 nan 8.290 nan 0.000 0.535 229 L N 0.290 121.514 121.223 0.002 0.000 2.131 229 L HA 0.045 4.386 4.340 0.001 0.000 0.210 229 L C 2.604 179.459 176.870 -0.025 0.000 1.092 229 L CA 0.408 55.242 54.840 -0.010 0.000 0.759 229 L CB -0.347 41.711 42.059 -0.002 0.000 0.903 229 L HN 0.148 nan 8.230 nan 0.000 0.435 230 L N -0.701 120.518 121.223 -0.005 0.000 2.447 230 L HA -0.170 4.170 4.340 0.001 0.000 0.225 230 L C 2.270 179.111 176.870 -0.047 0.000 1.148 230 L CA 0.326 55.154 54.840 -0.021 0.000 0.808 230 L CB -0.469 41.618 42.059 0.048 0.000 0.928 230 L HN 0.131 nan 8.230 nan 0.000 0.448 231 V N -0.048 119.844 119.914 -0.038 0.000 2.759 231 V HA -0.140 3.981 4.120 0.001 0.000 0.256 231 V C 2.486 178.546 176.094 -0.058 0.000 1.080 231 V CA 1.697 63.971 62.300 -0.044 0.000 1.101 231 V CB -0.764 31.040 31.823 -0.031 0.000 0.698 231 V HN 0.579 nan 8.190 nan 0.000 0.477 232 G N -0.275 108.485 108.800 -0.067 0.000 2.534 232 G HA2 -0.102 3.858 3.960 0.001 0.000 0.217 232 G HA3 -0.102 3.858 3.960 0.001 0.000 0.217 232 G C 1.386 176.225 174.900 -0.101 0.000 1.128 232 G CA 0.242 45.296 45.100 -0.076 0.000 0.784 232 G HN 0.513 nan 8.290 nan 0.000 0.542 233 L N 0.547 121.692 121.223 -0.130 0.000 2.552 233 L HA 0.068 4.409 4.340 0.001 0.000 0.227 233 L C 1.740 178.547 176.870 -0.105 0.000 1.146 233 L CA -0.020 54.723 54.840 -0.161 0.000 0.858 233 L CB -0.280 41.634 42.059 -0.241 0.000 0.969 233 L HN 0.078 nan 8.230 nan 0.000 0.451 234 N N 0.044 118.695 118.700 -0.082 0.000 2.635 234 N HA -0.110 4.630 4.740 0.001 0.000 0.191 234 N C 1.280 176.754 175.510 -0.059 0.000 1.155 234 N CA 0.737 53.748 53.050 -0.065 0.000 0.927 234 N CB 0.288 38.740 38.487 -0.058 0.000 0.976 234 N HN 0.167 nan 8.380 nan 0.000 0.448 235 V N 0.903 120.778 119.914 -0.065 0.000 3.271 235 V HA 0.200 4.320 4.120 0.001 0.000 0.327 235 V C -0.547 175.508 176.094 -0.065 0.000 1.389 235 V CA -0.051 62.213 62.300 -0.059 0.000 1.156 235 V CB -0.219 31.572 31.823 -0.055 0.000 1.103 235 V HN -0.078 nan 8.190 nan 0.000 0.453 236 I N 1.056 121.584 120.570 -0.070 0.000 2.378 236 I HA 0.551 4.721 4.170 0.001 0.000 0.291 236 I C -0.707 175.370 176.117 -0.067 0.000 0.992 236 I CA -0.546 60.710 61.300 -0.074 0.000 1.154 236 I CB 1.487 39.437 38.000 -0.082 0.000 1.315 236 I HN 0.098 nan 8.210 nan 0.000 0.448 237 D N 5.535 125.884 120.400 -0.086 0.000 2.280 237 D HA 0.653 5.293 4.640 0.001 0.000 0.236 237 D C -0.145 176.072 176.300 -0.138 0.000 1.082 237 D CA 0.000 53.944 54.000 -0.094 0.000 0.834 237 D CB 2.174 42.916 40.800 -0.096 0.000 1.100 237 D HN 0.666 nan 8.370 nan 0.000 0.486 238 A N 2.843 125.570 122.820 -0.155 0.000 2.423 238 A HA 0.711 5.031 4.320 0.001 0.000 0.304 238 A C -0.648 176.693 177.584 -0.405 0.000 1.104 238 A CA -0.735 51.103 52.037 -0.331 0.000 0.757 238 A CB 1.628 20.432 19.000 -0.326 0.000 1.313 238 A HN 0.433 nan 8.150 nan 0.000 0.423 239 N N 0.968 119.287 118.700 -0.635 0.000 2.747 239 N HA 0.264 5.005 4.740 0.001 0.000 0.262 239 N C -2.004 173.264 175.510 -0.404 0.000 1.261 239 N CA -0.134 52.679 53.050 -0.395 0.000 0.809 239 N CB 0.596 38.966 38.487 -0.195 0.000 1.450 239 N HN 0.402 nan 8.380 nan 0.000 0.560 240 F N 1.906 121.870 119.950 0.022 0.000 2.732 240 F HA 0.378 4.906 4.527 0.000 0.000 0.312 240 F C 0.810 176.611 175.800 0.001 0.000 1.240 240 F CA -0.617 57.393 58.000 0.016 0.000 1.211 240 F CB -0.006 38.999 39.000 0.009 0.000 1.331 240 F HN 0.334 nan 8.300 nan 0.000 0.537 241 C N 0.581 119.950 119.300 0.115 0.000 3.596 241 C HA 0.409 4.869 4.460 0.001 0.000 0.268 241 C C 0.231 175.246 174.990 0.042 0.000 1.912 241 C CA -0.512 58.553 59.018 0.078 0.000 1.721 241 C CB -0.927 26.850 27.740 0.062 0.000 3.328 241 C HN 0.381 nan 8.230 nan 0.000 0.500 242 M N 1.421 121.042 119.600 0.035 0.000 2.761 242 M HA 0.525 5.005 4.480 0.001 0.000 0.305 242 M C 0.320 176.634 176.300 0.023 0.000 1.235 242 M CA -0.285 55.027 55.300 0.020 0.000 0.850 242 M CB 0.973 33.576 32.600 0.005 0.000 1.744 242 M HN 0.314 nan 8.290 nan 0.000 0.480 243 K N -2.033 118.376 120.400 0.015 0.000 1.577 243 K HA 0.005 4.326 4.320 0.001 0.000 0.091 243 K C 0.275 176.881 176.600 0.011 0.000 2.077 243 K CA 0.556 56.852 56.287 0.015 0.000 0.857 243 K CB -1.395 31.117 32.500 0.020 0.000 2.688 243 K HN 0.827 nan 8.250 nan 0.000 0.473 244 G N 2.667 111.472 108.800 0.009 0.000 3.814 244 G HA2 0.268 4.228 3.960 0.001 0.000 0.293 244 G HA3 0.268 4.228 3.960 0.001 0.000 0.293 244 G C 0.543 175.446 174.900 0.004 0.000 1.243 244 G CA 0.437 45.541 45.100 0.006 0.000 1.053 244 G HN 0.590 nan 8.290 nan 0.000 0.562 245 E N -0.242 119.961 120.200 0.004 0.000 4.378 245 E HA -0.509 3.842 4.350 0.001 0.000 0.197 245 E C 1.005 177.605 176.600 -0.001 0.000 1.332 245 E CA 2.052 58.453 56.400 0.001 0.000 2.223 245 E CB -1.858 27.843 29.700 0.001 0.000 1.908 245 E HN 0.321 nan 8.360 nan 0.000 0.292 246 D N 0.322 120.722 120.400 -0.000 0.000 2.808 246 D HA -0.196 4.445 4.640 0.001 0.000 0.195 246 D C 0.518 176.817 176.300 -0.003 0.000 1.057 246 D CA 1.891 55.891 54.000 -0.001 0.000 1.026 246 D CB -1.114 39.685 40.800 -0.002 0.000 1.115 246 D HN 0.425 nan 8.370 nan 0.000 0.421 247 L N 0.000 121.221 121.223 -0.003 0.000 2.949 247 L HA 0.000 4.340 4.340 0.001 0.000 0.249 247 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 247 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 247 L HN 0.000 nan 8.230 nan 0.000 0.502