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 3c6f_1_B DATA FIRST_RESID 94 DATA SEQUENCE PNIVIRKGEL QYKVMKKNKI DINQLQSMLR QAGSFSIQEV EYAIMETNGM DATA SEQUENCE VSVLPKSDFD KPTNKDMQIP SKSVSLPITL IIDGEIVRDN LKEAGVDEQW DATA SEQUENCE LKQEMKKKNI DKTEDVLFAE WHKNKPLYTV TYEQSRS 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 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P C 0.000 177.298 177.300 -0.003 0.000 1.155 94 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 94 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 95 N N 1.375 120.075 118.700 -0.000 0.000 2.456 95 N HA 0.514 5.254 4.740 -0.001 0.000 0.288 95 N C -0.247 175.273 175.510 0.017 0.000 1.059 95 N CA -0.705 52.348 53.050 0.005 0.000 0.946 95 N CB 1.333 39.820 38.487 -0.000 0.000 1.150 95 N HN 0.345 nan 8.380 nan 0.000 0.479 96 I N 3.150 123.739 120.570 0.030 0.000 2.291 96 I HA 0.050 4.220 4.170 -0.001 0.000 0.292 96 I C 1.289 177.438 176.117 0.055 0.000 1.064 96 I CA -0.394 60.941 61.300 0.059 0.000 1.269 96 I CB 0.887 38.940 38.000 0.089 0.000 1.418 96 I HN 0.498 nan 8.210 nan 0.000 0.485 97 V N 4.509 124.452 119.914 0.048 0.000 3.174 97 V HA 0.274 4.393 4.120 -0.001 0.000 0.254 97 V C 0.726 176.843 176.094 0.039 0.000 1.120 97 V CA 0.577 62.898 62.300 0.035 0.000 1.114 97 V CB -0.306 31.529 31.823 0.020 0.000 0.756 97 V HN 0.514 nan 8.190 nan 0.000 0.467 98 I N 1.958 122.556 120.570 0.046 0.000 2.478 98 I HA 0.569 4.739 4.170 -0.001 0.000 0.287 98 I C -0.543 175.584 176.117 0.017 0.000 1.042 98 I CA -0.795 60.514 61.300 0.015 0.000 1.067 98 I CB 2.087 40.081 38.000 -0.011 0.000 1.233 98 I HN 0.324 nan 8.210 nan 0.000 0.431 99 R N 4.764 125.239 120.500 -0.041 0.000 2.561 99 R HA 0.610 4.950 4.340 -0.001 0.000 0.297 99 R C -0.620 175.499 176.300 -0.301 0.000 0.969 99 R CA -0.931 55.082 56.100 -0.145 0.000 0.879 99 R CB 1.299 31.670 30.300 0.117 0.000 1.178 99 R HN 0.438 nan 8.270 nan 0.000 0.445 100 K N 1.828 121.818 120.400 -0.683 0.000 3.071 100 K HA -0.260 4.060 4.320 -0.001 0.000 0.262 100 K C 0.725 177.180 176.600 -0.242 0.000 0.977 100 K CA 0.979 57.005 56.287 -0.435 0.000 0.721 100 K CB -1.626 30.753 32.500 -0.202 0.000 1.293 100 K HN 1.208 nan 8.250 nan 0.000 0.475 101 G N -0.555 108.099 108.800 -0.243 0.000 2.179 101 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 101 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 101 G C -0.223 174.625 174.900 -0.087 0.000 0.977 101 G CA 0.612 45.635 45.100 -0.128 0.000 0.641 101 G HN 0.481 nan 8.290 nan 0.000 0.533 102 E N 0.077 120.225 120.200 -0.086 0.000 2.166 102 E HA 0.570 4.920 4.350 -0.001 0.000 0.275 102 E C 0.480 177.066 176.600 -0.023 0.000 0.941 102 E CA -0.848 55.525 56.400 -0.045 0.000 0.784 102 E CB 1.478 31.157 29.700 -0.035 0.000 1.115 102 E HN 0.296 nan 8.360 nan 0.000 0.399 103 L N 3.131 124.351 121.223 -0.005 0.000 2.490 103 L HA -0.034 4.306 4.340 -0.001 0.000 0.274 103 L C 0.440 177.344 176.870 0.056 0.000 1.201 103 L CA 0.169 55.026 54.840 0.028 0.000 0.869 103 L CB 0.193 42.277 42.059 0.042 0.000 1.123 103 L HN 0.352 nan 8.230 nan 0.000 0.484 104 Q N 3.297 123.139 119.800 0.071 0.000 2.563 104 Q HA 0.059 4.398 4.340 -0.001 0.000 0.232 104 Q C 0.071 176.139 176.000 0.113 0.000 1.106 104 Q CA -0.267 55.583 55.803 0.079 0.000 0.913 104 Q CB 0.730 29.498 28.738 0.051 0.000 1.175 104 Q HN 0.561 nan 8.270 nan 0.000 0.540 105 Y N 2.911 123.209 120.300 -0.004 0.000 2.314 105 Y HA -0.141 4.408 4.550 -0.001 0.000 0.293 105 Y C 1.499 177.397 175.900 -0.003 0.000 1.129 105 Y CA 1.555 59.652 58.100 -0.005 0.000 1.201 105 Y CB 0.511 38.967 38.460 -0.006 0.000 0.999 105 Y HN 0.356 nan 8.280 nan 0.000 0.541 106 K N -1.044 119.371 120.400 0.026 0.000 2.097 106 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 106 K C 1.924 178.482 176.600 -0.071 0.000 1.050 106 K CA 1.539 57.802 56.287 -0.041 0.000 0.938 106 K CB -0.254 32.252 32.500 0.011 0.000 0.718 106 K HN 0.145 nan 8.250 nan 0.000 0.442 107 V N 1.344 121.235 119.914 -0.038 0.000 2.453 107 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 107 V C 2.189 178.245 176.094 -0.063 0.000 1.048 107 V CA 1.510 63.789 62.300 -0.034 0.000 1.049 107 V CB -0.366 31.455 31.823 -0.003 0.000 0.672 107 V HN 0.309 nan 8.190 nan 0.000 0.457 108 M N -0.513 119.035 119.600 -0.086 0.000 2.117 108 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 108 M C 2.295 178.490 176.300 -0.174 0.000 1.065 108 M CA 1.861 57.095 55.300 -0.110 0.000 1.114 108 M CB -0.402 32.144 32.600 -0.090 0.000 1.361 108 M HN 0.195 nan 8.290 nan 0.000 0.408 109 K N -0.030 120.202 120.400 -0.280 0.000 2.097 109 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 109 K C 1.998 178.514 176.600 -0.141 0.000 1.050 109 K CA 1.117 57.249 56.287 -0.259 0.000 0.938 109 K CB -0.102 32.192 32.500 -0.342 0.000 0.718 109 K HN 0.098 nan 8.250 nan 0.000 0.442 110 K N 1.451 121.785 120.400 -0.111 0.000 2.026 110 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 110 K C 1.324 177.890 176.600 -0.056 0.000 1.048 110 K CA 1.556 57.802 56.287 -0.068 0.000 0.929 110 K CB 0.010 32.479 32.500 -0.051 0.000 0.713 110 K HN 0.136 nan 8.250 nan 0.000 0.439 111 N N 0.308 118.974 118.700 -0.057 0.000 2.461 111 N HA -0.001 4.739 4.740 -0.001 0.000 0.188 111 N C -0.742 174.741 175.510 -0.045 0.000 1.134 111 N CA 0.179 53.203 53.050 -0.043 0.000 0.878 111 N CB 0.236 38.702 38.487 -0.035 0.000 0.972 111 N HN 0.132 nan 8.380 nan 0.000 0.456 112 K N 0.742 121.107 120.400 -0.060 0.000 3.096 112 K HA -0.162 4.158 4.320 -0.001 0.000 0.266 112 K C -0.753 175.819 176.600 -0.047 0.000 1.043 112 K CA 0.480 56.734 56.287 -0.056 0.000 0.758 112 K CB -1.872 30.604 32.500 -0.040 0.000 1.260 112 K HN 0.423 nan 8.250 nan 0.000 0.481 113 I N -1.605 118.932 120.570 -0.055 0.000 2.436 113 I HA 0.403 4.573 4.170 -0.001 0.000 0.289 113 I C 0.375 176.472 176.117 -0.034 0.000 1.010 113 I CA -1.068 60.210 61.300 -0.037 0.000 1.098 113 I CB 1.424 39.408 38.000 -0.026 0.000 1.266 113 I HN 0.016 nan 8.210 nan 0.000 0.434 114 D N 6.162 126.556 120.400 -0.010 0.000 2.506 114 D HA 0.225 4.865 4.640 -0.001 0.000 0.272 114 D C 1.175 177.498 176.300 0.040 0.000 1.214 114 D CA -0.600 53.416 54.000 0.026 0.000 1.067 114 D CB 1.472 42.291 40.800 0.031 0.000 1.117 114 D HN 0.395 nan 8.370 nan 0.000 0.578 115 I N 0.388 120.997 120.570 0.066 0.000 2.127 115 I HA -0.275 3.894 4.170 -0.001 0.000 0.241 115 I C 1.918 178.045 176.117 0.015 0.000 1.075 115 I CA 1.261 62.588 61.300 0.046 0.000 1.334 115 I CB -1.640 36.387 38.000 0.045 0.000 1.040 115 I HN 0.383 nan 8.210 nan 0.000 0.405 116 N N 0.853 119.561 118.700 0.013 0.000 2.061 116 N HA -0.252 4.487 4.740 -0.001 0.000 0.193 116 N C 1.887 177.391 175.510 -0.009 0.000 1.030 116 N CA 1.379 54.429 53.050 0.001 0.000 0.856 116 N CB -0.360 38.130 38.487 0.004 0.000 1.023 116 N HN 0.421 nan 8.380 nan 0.000 0.424 117 Q N -0.507 119.289 119.800 -0.006 0.000 2.119 117 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 117 Q C 1.846 177.833 176.000 -0.022 0.000 0.972 117 Q CA 0.807 56.601 55.803 -0.014 0.000 0.847 117 Q CB -0.087 28.645 28.738 -0.011 0.000 0.903 117 Q HN 0.270 nan 8.270 nan 0.000 0.433 118 L N 0.859 122.072 121.223 -0.016 0.000 2.046 118 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 118 L C 2.044 178.889 176.870 -0.043 0.000 1.077 118 L CA 1.820 56.647 54.840 -0.023 0.000 0.747 118 L CB -0.456 41.598 42.059 -0.007 0.000 0.896 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 Q N -1.397 118.378 119.800 -0.043 0.000 2.084 119 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 119 Q C 2.423 178.363 176.000 -0.100 0.000 0.978 119 Q CA 1.857 57.620 55.803 -0.067 0.000 0.844 119 Q CB -0.310 28.401 28.738 -0.045 0.000 0.898 119 Q HN 0.608 nan 8.270 nan 0.000 0.426 120 S N -0.146 115.509 115.700 -0.075 0.000 2.370 120 S HA -0.159 4.311 4.470 -0.001 0.000 0.226 120 S C 1.880 176.419 174.600 -0.101 0.000 1.033 120 S CA 1.021 59.172 58.200 -0.083 0.000 1.011 120 S CB 0.006 63.177 63.200 -0.047 0.000 0.852 120 S HN 0.225 nan 8.310 nan 0.000 0.457 121 M N 0.914 120.467 119.600 -0.079 0.000 2.175 121 M HA 0.098 4.578 4.480 -0.001 0.000 0.264 121 M C 2.040 178.279 176.300 -0.102 0.000 1.063 121 M CA 1.110 56.365 55.300 -0.075 0.000 1.119 121 M CB -1.427 31.144 32.600 -0.049 0.000 1.377 121 M HN 0.362 nan 8.290 nan 0.000 0.415 122 L N -1.065 120.084 121.223 -0.123 0.000 2.093 122 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 122 L C 2.567 179.275 176.870 -0.270 0.000 1.085 122 L CA 0.976 55.723 54.840 -0.154 0.000 0.755 122 L CB -0.531 41.446 42.059 -0.137 0.000 0.904 122 L HN 0.263 nan 8.230 nan 0.000 0.435 123 R N -0.214 120.058 120.500 -0.379 0.000 2.120 123 R HA -0.172 4.168 4.340 -0.001 0.000 0.234 123 R C 2.237 178.253 176.300 -0.474 0.000 1.123 123 R CA 1.207 56.876 56.100 -0.719 0.000 0.975 123 R CB -0.201 29.704 30.300 -0.659 0.000 0.866 123 R HN 0.500 nan 8.270 nan 0.000 0.446 124 Q N -0.423 119.236 119.800 -0.235 0.000 2.230 124 Q HA 0.006 4.345 4.340 -0.001 0.000 0.202 124 Q C 1.569 177.517 176.000 -0.086 0.000 0.963 124 Q CA 1.190 56.922 55.803 -0.118 0.000 0.866 124 Q CB 0.232 28.926 28.738 -0.073 0.000 0.931 124 Q HN 0.284 nan 8.270 nan 0.000 0.452 125 A N -0.437 122.320 122.820 -0.105 0.000 2.278 125 A HA 0.376 4.696 4.320 -0.001 0.000 0.212 125 A C 1.376 178.934 177.584 -0.044 0.000 1.213 125 A CA 0.719 52.721 52.037 -0.058 0.000 0.840 125 A CB -0.176 18.796 19.000 -0.048 0.000 0.866 125 A HN 0.432 nan 8.150 nan 0.000 0.489 126 G N -1.306 107.447 108.800 -0.079 0.000 2.232 126 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.226 126 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.226 126 G C 0.400 175.321 174.900 0.034 0.000 0.996 126 G CA 0.197 45.320 45.100 0.037 0.000 0.626 126 G HN 0.622 nan 8.290 nan 0.000 0.509 127 S N 0.473 116.096 115.700 -0.128 0.000 2.439 127 S HA 0.597 5.066 4.470 -0.001 0.000 0.282 127 S C 0.437 174.886 174.600 -0.252 0.000 1.170 127 S CA -0.359 57.777 58.200 -0.106 0.000 1.054 127 S CB 0.427 63.564 63.200 -0.105 0.000 0.956 127 S HN 0.281 nan 8.310 nan 0.000 0.490 128 F N 2.002 121.904 119.950 -0.079 0.000 2.727 128 F HA 0.188 4.715 4.527 -0.001 0.000 0.302 128 F C 1.334 177.082 175.800 -0.086 0.000 1.097 128 F CA -0.210 57.750 58.000 -0.066 0.000 1.330 128 F CB 0.438 39.411 39.000 -0.045 0.000 1.084 128 F HN 0.512 nan 8.300 nan 0.000 0.578 129 S N -1.459 114.223 115.700 -0.031 0.000 2.556 129 S HA 0.405 4.875 4.470 -0.001 0.000 0.271 129 S C 0.500 175.028 174.600 -0.120 0.000 1.135 129 S CA -0.756 57.399 58.200 -0.075 0.000 0.858 129 S CB 0.936 64.086 63.200 -0.082 0.000 1.114 129 S HN 0.083 nan 8.310 nan 0.000 0.468 130 I N 1.375 121.891 120.570 -0.091 0.000 2.361 130 I HA -0.217 3.953 4.170 -0.001 0.000 0.251 130 I C 2.439 178.495 176.117 -0.101 0.000 1.133 130 I CA 1.296 62.546 61.300 -0.083 0.000 1.413 130 I CB -0.339 37.629 38.000 -0.054 0.000 1.073 130 I HN 0.740 nan 8.210 nan 0.000 0.424 131 Q N 0.495 120.224 119.800 -0.119 0.000 2.437 131 Q HA -0.164 4.176 4.340 -0.001 0.000 0.210 131 Q C 1.209 177.086 176.000 -0.205 0.000 0.972 131 Q CA 0.862 56.593 55.803 -0.120 0.000 0.903 131 Q CB -0.110 28.572 28.738 -0.093 0.000 0.967 131 Q HN 0.604 nan 8.270 nan 0.000 0.486 132 E N 0.145 120.137 120.200 -0.346 0.000 2.481 132 E HA 0.083 4.432 4.350 -0.001 0.000 0.198 132 E C -0.476 176.023 176.600 -0.168 0.000 1.027 132 E CA -0.129 55.935 56.400 -0.560 0.000 0.900 132 E CB 0.945 30.101 29.700 -0.907 0.000 0.993 132 E HN -0.005 nan 8.360 nan 0.000 0.482 133 V N 1.574 121.424 119.914 -0.106 0.000 2.394 133 V HA 0.083 4.202 4.120 -0.001 0.000 0.282 133 V C 0.846 176.912 176.094 -0.047 0.000 1.031 133 V CA -0.207 62.065 62.300 -0.046 0.000 0.881 133 V CB 1.627 33.420 31.823 -0.051 0.000 0.982 133 V HN 0.026 nan 8.190 nan 0.000 0.451 134 E N 3.607 123.788 120.200 -0.031 0.000 2.057 134 E HA 0.090 4.440 4.350 -0.001 0.000 0.190 134 E C -0.541 175.859 176.600 -0.333 0.000 0.969 134 E CA 1.011 57.316 56.400 -0.159 0.000 0.812 134 E CB 0.246 29.901 29.700 -0.075 0.000 0.777 134 E HN 0.649 nan 8.360 nan 0.000 0.455 135 Y N -0.781 119.528 120.300 0.014 0.000 2.425 135 Y HA 0.709 5.259 4.550 -0.000 0.000 0.344 135 Y C -0.703 175.197 175.900 0.001 0.000 0.969 135 Y CA -0.920 57.185 58.100 0.008 0.000 1.052 135 Y CB 2.333 40.799 38.460 0.010 0.000 1.215 135 Y HN 0.050 nan 8.280 nan 0.000 0.451 136 A N 4.124 127.035 122.820 0.152 0.000 2.356 136 A HA 0.835 5.154 4.320 -0.001 0.000 0.310 136 A C -1.283 176.347 177.584 0.077 0.000 1.075 136 A CA -0.620 51.467 52.037 0.083 0.000 0.746 136 A CB 0.627 19.647 19.000 0.034 0.000 1.221 136 A HN 0.740 nan 8.150 nan 0.000 0.443 137 I N 3.232 123.832 120.570 0.050 0.000 2.382 137 I HA 0.230 4.399 4.170 -0.001 0.000 0.285 137 I C -0.100 176.025 176.117 0.013 0.000 1.007 137 I CA -0.456 60.862 61.300 0.031 0.000 1.142 137 I CB 1.683 39.693 38.000 0.016 0.000 1.289 137 I HN 0.556 nan 8.210 nan 0.000 0.453 138 M N 5.518 125.123 119.600 0.010 0.000 2.350 138 M HA 0.156 4.636 4.480 -0.001 0.000 0.338 138 M C 0.006 176.304 176.300 -0.003 0.000 1.559 138 M CA 0.141 55.441 55.300 -0.000 0.000 1.217 138 M CB -0.213 32.385 32.600 -0.003 0.000 1.808 138 M HN 0.444 nan 8.290 nan 0.000 0.458 139 E N 1.565 121.762 120.200 -0.005 0.000 2.319 139 E HA 0.139 4.489 4.350 -0.001 0.000 0.268 139 E C 1.127 177.723 176.600 -0.007 0.000 1.050 139 E CA 0.155 56.551 56.400 -0.006 0.000 0.878 139 E CB 1.166 30.862 29.700 -0.006 0.000 1.066 139 E HN 0.700 nan 8.360 nan 0.000 0.406 140 T N 1.422 115.972 114.554 -0.007 0.000 2.802 140 T HA -0.196 4.154 4.350 -0.001 0.000 0.269 140 T C 1.004 175.700 174.700 -0.008 0.000 1.062 140 T CA 1.985 64.080 62.100 -0.008 0.000 1.133 140 T CB -0.291 68.573 68.868 -0.007 0.000 0.852 140 T HN 0.535 nan 8.240 nan 0.000 0.485 141 N N -0.191 118.504 118.700 -0.008 0.000 2.251 141 N HA 0.233 4.973 4.740 -0.001 0.000 0.217 141 N C 1.222 176.727 175.510 -0.009 0.000 1.124 141 N CA 0.852 53.898 53.050 -0.007 0.000 0.843 141 N CB -0.076 38.407 38.487 -0.006 0.000 1.024 141 N HN 0.506 nan 8.380 nan 0.000 0.501 142 G N 0.156 108.950 108.800 -0.010 0.000 2.159 142 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.256 142 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.256 142 G C -0.045 174.847 174.900 -0.013 0.000 0.977 142 G CA 0.249 45.342 45.100 -0.012 0.000 0.652 142 G HN 0.243 nan 8.290 nan 0.000 0.531 143 M N -0.072 119.521 119.600 -0.012 0.000 2.359 143 M HA 0.659 5.138 4.480 -0.001 0.000 0.322 143 M C 0.489 176.782 176.300 -0.013 0.000 1.166 143 M CA -0.892 54.400 55.300 -0.013 0.000 1.067 143 M CB 1.485 34.078 32.600 -0.011 0.000 1.523 143 M HN 0.052 nan 8.290 nan 0.000 0.467 144 V N 1.438 121.342 119.914 -0.016 0.000 2.483 144 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 144 V C -0.360 175.729 176.094 -0.009 0.000 1.035 144 V CA -0.212 62.080 62.300 -0.013 0.000 0.896 144 V CB 2.010 33.822 31.823 -0.019 0.000 0.986 144 V HN 0.942 nan 8.190 nan 0.000 0.447 145 S N 4.516 120.217 115.700 0.001 0.000 2.489 145 S HA 0.719 5.189 4.470 -0.001 0.000 0.291 145 S C -0.730 173.882 174.600 0.021 0.000 1.151 145 S CA -0.496 57.709 58.200 0.007 0.000 1.082 145 S CB 1.680 64.884 63.200 0.007 0.000 1.019 145 S HN 0.582 nan 8.310 nan 0.000 0.492 146 V N 4.116 124.045 119.914 0.024 0.000 2.483 146 V HA 0.391 4.510 4.120 -0.001 0.000 0.297 146 V C -0.624 175.507 176.094 0.061 0.000 1.027 146 V CA -0.550 61.773 62.300 0.039 0.000 0.855 146 V CB 1.479 33.310 31.823 0.014 0.000 0.995 146 V HN 0.745 nan 8.190 nan 0.000 0.424 147 L N 7.674 128.959 121.223 0.103 0.000 2.259 147 L HA 0.446 4.786 4.340 -0.001 0.000 0.288 147 L C -2.309 174.632 176.870 0.119 0.000 1.051 147 L CA -1.588 53.327 54.840 0.124 0.000 0.824 147 L CB 2.102 44.276 42.059 0.192 0.000 1.206 147 L HN 0.434 nan 8.230 nan 0.000 0.429 148 P HA 0.104 nan 4.420 nan 0.000 0.274 148 P C -0.836 176.548 177.300 0.140 0.000 1.231 148 P CA -0.494 62.674 63.100 0.113 0.000 0.790 148 P CB 0.562 32.346 31.700 0.139 0.000 0.951 149 K N 0.726 121.230 120.400 0.173 0.000 2.469 149 K HA 0.000 4.320 4.320 -0.001 0.000 0.274 149 K C 1.588 178.289 176.600 0.168 0.000 0.983 149 K CA 0.225 56.621 56.287 0.181 0.000 0.974 149 K CB -0.016 32.638 32.500 0.256 0.000 0.913 149 K HN 0.361 nan 8.250 nan 0.000 0.493 150 S N 2.159 117.912 115.700 0.089 0.000 2.381 150 S HA -0.237 4.232 4.470 -0.001 0.000 0.230 150 S C 1.117 175.710 174.600 -0.010 0.000 1.052 150 S CA 2.105 60.329 58.200 0.041 0.000 1.068 150 S CB -0.207 63.004 63.200 0.018 0.000 0.918 150 S HN 0.579 nan 8.310 nan 0.000 0.448 151 D N -0.297 120.044 120.400 -0.098 0.000 2.263 151 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 151 D C 1.068 177.120 176.300 -0.413 0.000 0.971 151 D CA 0.906 54.719 54.000 -0.312 0.000 0.867 151 D CB -0.242 40.244 40.800 -0.524 0.000 0.929 151 D HN 0.541 nan 8.370 nan 0.000 0.492 152 F N -0.095 119.868 119.950 0.020 0.000 2.695 152 F HA 0.191 4.717 4.527 -0.001 0.000 0.303 152 F C 0.987 176.805 175.800 0.031 0.000 1.091 152 F CA -0.487 57.529 58.000 0.027 0.000 1.300 152 F CB 0.372 39.392 39.000 0.032 0.000 1.071 152 F HN -0.287 nan 8.300 nan 0.000 0.578 153 D N 0.755 121.247 120.400 0.153 0.000 2.312 153 D HA 0.197 4.836 4.640 -0.001 0.000 0.248 153 D C -0.303 176.037 176.300 0.067 0.000 1.086 153 D CA -0.209 53.856 54.000 0.108 0.000 0.948 153 D CB 1.037 41.890 40.800 0.088 0.000 1.162 153 D HN -0.178 nan 8.370 nan 0.000 0.446 154 K N 1.645 122.080 120.400 0.059 0.000 2.249 154 K HA 0.386 4.705 4.320 -0.001 0.000 0.280 154 K C -2.139 174.478 176.600 0.028 0.000 1.033 154 K CA -1.186 55.126 56.287 0.041 0.000 0.946 154 K CB 0.610 33.134 32.500 0.041 0.000 1.005 154 K HN 0.215 nan 8.250 nan 0.000 0.469 155 P HA 0.041 nan 4.420 nan 0.000 0.271 155 P C -0.557 176.750 177.300 0.012 0.000 1.216 155 P CA -0.435 62.671 63.100 0.011 0.000 0.776 155 P CB 0.716 32.418 31.700 0.004 0.000 0.881 156 T N -1.116 113.445 114.554 0.011 0.000 2.849 156 T HA 0.207 4.557 4.350 -0.001 0.000 0.276 156 T C 1.232 175.936 174.700 0.007 0.000 0.971 156 T CA -0.614 61.492 62.100 0.010 0.000 0.949 156 T CB 0.452 69.327 68.868 0.011 0.000 1.093 156 T HN 0.136 nan 8.240 nan 0.000 0.545 157 N N 0.043 118.746 118.700 0.006 0.000 2.223 157 N HA -0.089 4.650 4.740 -0.001 0.000 0.185 157 N C 1.681 177.193 175.510 0.003 0.000 1.016 157 N CA 0.901 53.953 53.050 0.004 0.000 0.863 157 N CB -0.290 38.199 38.487 0.003 0.000 0.983 157 N HN 0.610 nan 8.380 nan 0.000 0.429 158 K N 1.036 121.438 120.400 0.004 0.000 2.025 158 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 158 K C 0.792 177.394 176.600 0.003 0.000 1.049 158 K CA 1.089 57.378 56.287 0.004 0.000 0.933 158 K CB 0.063 32.566 32.500 0.005 0.000 0.714 158 K HN 0.034 nan 8.250 nan 0.000 0.438 159 D N 0.432 120.834 120.400 0.003 0.000 2.190 159 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 159 D C 1.576 177.876 176.300 -0.000 0.000 0.992 159 D CA 1.134 55.135 54.000 0.002 0.000 0.854 159 D CB 0.073 40.875 40.800 0.002 0.000 0.936 159 D HN 0.277 nan 8.370 nan 0.000 0.462 160 M N -0.510 119.090 119.600 0.000 0.000 2.428 160 M HA 0.081 4.560 4.480 -0.001 0.000 0.239 160 M C 0.079 176.379 176.300 -0.001 0.000 1.121 160 M CA 0.217 55.516 55.300 -0.001 0.000 1.019 160 M CB 0.177 32.777 32.600 -0.001 0.000 1.485 160 M HN -0.062 nan 8.290 nan 0.000 0.484 161 Q N 0.462 120.262 119.800 -0.001 0.000 2.461 161 Q HA -0.172 4.168 4.340 -0.001 0.000 0.273 161 Q C -0.450 175.550 176.000 -0.001 0.000 1.163 161 Q CA 0.455 56.258 55.803 -0.001 0.000 0.929 161 Q CB -1.863 26.875 28.738 -0.001 0.000 1.334 161 Q HN 0.495 nan 8.270 nan 0.000 0.499 162 I N 1.781 122.351 120.570 -0.000 0.000 2.533 162 I HA 0.126 4.296 4.170 -0.001 0.000 0.284 162 I C -1.603 174.514 176.117 -0.000 0.000 1.109 162 I CA -1.717 59.582 61.300 -0.001 0.000 1.412 162 I CB 0.482 38.482 38.000 -0.001 0.000 1.396 162 I HN -0.072 nan 8.210 nan 0.000 0.543 163 P HA 0.082 nan 4.420 nan 0.000 0.272 163 P C -0.654 176.646 177.300 0.000 0.000 1.223 163 P CA -0.382 62.718 63.100 0.000 0.000 0.784 163 P CB 0.441 32.141 31.700 -0.000 0.000 0.923 164 S N 1.828 117.528 115.700 0.001 0.000 2.611 164 S HA -0.012 4.457 4.470 -0.001 0.000 0.317 164 S C 0.477 175.078 174.600 0.001 0.000 1.208 164 S CA 0.217 58.418 58.200 0.001 0.000 1.217 164 S CB -0.639 62.562 63.200 0.002 0.000 1.085 164 S HN 0.310 nan 8.310 nan 0.000 0.529 165 K N 2.007 122.408 120.400 0.001 0.000 2.107 165 K HA 0.314 4.633 4.320 -0.001 0.000 0.251 165 K C 0.143 176.744 176.600 0.001 0.000 1.012 165 K CA -0.420 55.867 56.287 0.001 0.000 0.920 165 K CB 0.582 33.082 32.500 0.000 0.000 1.033 165 K HN 0.413 nan 8.250 nan 0.000 0.478 166 S N 0.754 116.454 115.700 0.000 0.000 2.562 166 S HA 0.283 4.752 4.470 -0.001 0.000 0.275 166 S C -0.972 173.628 174.600 0.000 0.000 1.281 166 S CA -0.812 57.387 58.200 -0.002 0.000 1.045 166 S CB 1.149 64.345 63.200 -0.007 0.000 0.962 166 S HN 0.308 nan 8.310 nan 0.000 0.503 167 V N 3.724 123.638 119.914 -0.001 0.000 2.417 167 V HA 0.738 4.858 4.120 -0.001 0.000 0.291 167 V C -0.067 176.020 176.094 -0.011 0.000 1.024 167 V CA -0.422 61.880 62.300 0.002 0.000 0.861 167 V CB 1.215 33.041 31.823 0.006 0.000 0.985 167 V HN 1.000 nan 8.190 nan 0.000 0.436 168 S N 4.922 120.606 115.700 -0.026 0.000 2.596 168 S HA 0.776 5.246 4.470 -0.001 0.000 0.270 168 S C -1.255 173.292 174.600 -0.088 0.000 1.155 168 S CA -0.959 57.202 58.200 -0.066 0.000 0.827 168 S CB 1.538 64.665 63.200 -0.122 0.000 1.130 168 S HN 0.408 nan 8.310 nan 0.000 0.467 169 L N 1.976 123.156 121.223 -0.073 0.000 2.343 169 L HA 0.602 4.942 4.340 -0.001 0.000 0.275 169 L C -2.022 174.781 176.870 -0.110 0.000 1.056 169 L CA -2.179 52.636 54.840 -0.042 0.000 0.804 169 L CB 1.339 43.411 42.059 0.022 0.000 1.203 169 L HN 0.577 nan 8.230 nan 0.000 0.440 170 P HA 0.326 nan 4.420 nan 0.000 0.274 170 P C -0.990 176.412 177.300 0.171 0.000 1.246 170 P CA -0.198 62.928 63.100 0.042 0.000 0.795 170 P CB 1.358 33.203 31.700 0.240 0.000 1.006 171 I N 0.536 121.274 120.570 0.280 0.000 2.478 171 I HA 0.192 4.361 4.170 -0.001 0.000 0.287 171 I C 0.522 176.778 176.117 0.231 0.000 1.042 171 I CA -0.692 60.757 61.300 0.249 0.000 1.067 171 I CB 2.153 40.298 38.000 0.240 0.000 1.233 171 I HN 0.306 nan 8.210 nan 0.000 0.431 172 T N 4.254 118.923 114.554 0.192 0.000 2.851 172 T HA 0.455 4.804 4.350 -0.001 0.000 0.298 172 T C 0.717 175.479 174.700 0.104 0.000 0.977 172 T CA -0.401 61.802 62.100 0.172 0.000 1.126 172 T CB 1.174 70.230 68.868 0.312 0.000 0.916 172 T HN 0.496 nan 8.240 nan 0.000 0.529 173 L N 2.283 123.538 121.223 0.053 0.000 2.445 173 L HA 0.446 4.785 4.340 -0.001 0.000 0.207 173 L C 0.528 177.422 176.870 0.040 0.000 1.053 173 L CA 0.148 55.018 54.840 0.049 0.000 0.841 173 L CB 0.152 42.258 42.059 0.078 0.000 1.074 173 L HN 0.611 nan 8.230 nan 0.000 0.479 174 I N 0.647 121.223 120.570 0.011 0.000 2.433 174 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 174 I C -0.953 175.219 176.117 0.092 0.000 1.001 174 I CA -0.331 60.990 61.300 0.034 0.000 1.119 174 I CB 2.778 40.783 38.000 0.007 0.000 1.289 174 I HN -0.046 nan 8.210 nan 0.000 0.438 175 I N 5.666 126.313 120.570 0.129 0.000 2.512 175 I HA 0.323 4.493 4.170 -0.001 0.000 0.287 175 I C -0.788 175.406 176.117 0.130 0.000 1.069 175 I CA -0.079 61.328 61.300 0.178 0.000 1.056 175 I CB 1.108 39.227 38.000 0.198 0.000 1.229 175 I HN 0.644 nan 8.210 nan 0.000 0.429 176 D N 5.637 126.115 120.400 0.129 0.000 2.837 176 D HA -0.191 4.448 4.640 -0.001 0.000 0.230 176 D C 0.937 177.354 176.300 0.194 0.000 1.152 176 D CA 1.652 55.748 54.000 0.160 0.000 0.736 176 D CB -1.048 39.831 40.800 0.131 0.000 1.084 176 D HN 1.239 nan 8.370 nan 0.000 0.429 177 G N -0.485 108.424 108.800 0.183 0.000 2.268 177 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.240 177 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.240 177 G C 0.055 175.017 174.900 0.103 0.000 1.010 177 G CA 0.396 45.600 45.100 0.174 0.000 0.618 177 G HN 0.473 nan 8.290 nan 0.000 0.516 178 E N 0.606 120.860 120.200 0.089 0.000 2.174 178 E HA 0.582 4.931 4.350 -0.001 0.000 0.282 178 E C 0.241 176.877 176.600 0.060 0.000 0.992 178 E CA -0.750 55.689 56.400 0.065 0.000 0.803 178 E CB 1.574 31.309 29.700 0.058 0.000 1.090 178 E HN 0.431 nan 8.360 nan 0.000 0.396 179 I N 2.789 123.388 120.570 0.047 0.000 2.496 179 I HA 0.012 4.181 4.170 -0.001 0.000 0.285 179 I C -0.027 176.112 176.117 0.037 0.000 1.080 179 I CA -0.614 60.711 61.300 0.041 0.000 1.404 179 I CB 0.529 38.550 38.000 0.035 0.000 1.403 179 I HN 0.224 nan 8.210 nan 0.000 0.539 180 V N 7.714 127.652 119.914 0.038 0.000 2.521 180 V HA 0.119 4.238 4.120 -0.001 0.000 0.286 180 V C 1.534 177.636 176.094 0.013 0.000 1.034 180 V CA -0.372 61.946 62.300 0.031 0.000 1.045 180 V CB 0.605 32.453 31.823 0.041 0.000 0.974 180 V HN 0.741 nan 8.190 nan 0.000 0.480 181 R N 2.786 123.291 120.500 0.008 0.000 2.075 181 R HA -0.121 4.218 4.340 -0.001 0.000 0.230 181 R C 1.676 177.965 176.300 -0.019 0.000 1.140 181 R CA 1.962 58.060 56.100 -0.003 0.000 0.928 181 R CB -0.254 30.045 30.300 -0.001 0.000 0.834 181 R HN 0.791 nan 8.270 nan 0.000 0.429 182 D N 0.406 120.796 120.400 -0.017 0.000 2.178 182 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 182 D C 1.496 177.765 176.300 -0.052 0.000 0.980 182 D CA 0.902 54.884 54.000 -0.030 0.000 0.842 182 D CB -0.308 40.481 40.800 -0.018 0.000 0.948 182 D HN 0.161 nan 8.370 nan 0.000 0.472 183 N N -0.288 118.385 118.700 -0.044 0.000 2.396 183 N HA -0.006 4.734 4.740 -0.001 0.000 0.180 183 N C 1.631 177.058 175.510 -0.139 0.000 1.028 183 N CA 0.290 53.300 53.050 -0.066 0.000 0.893 183 N CB -0.046 38.432 38.487 -0.016 0.000 0.967 183 N HN 0.250 nan 8.380 nan 0.000 0.440 184 L N 0.648 121.799 121.223 -0.120 0.000 2.072 184 L HA -0.061 4.279 4.340 -0.001 0.000 0.205 184 L C 1.967 178.706 176.870 -0.217 0.000 1.079 184 L CA 1.035 55.776 54.840 -0.166 0.000 0.752 184 L CB -0.171 41.837 42.059 -0.085 0.000 0.906 184 L HN 0.092 nan 8.230 nan 0.000 0.436 185 K N -0.145 120.161 120.400 -0.157 0.000 2.097 185 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 185 K C 1.992 178.478 176.600 -0.190 0.000 1.050 185 K CA 1.147 57.344 56.287 -0.151 0.000 0.938 185 K CB -0.107 32.335 32.500 -0.097 0.000 0.718 185 K HN 0.272 nan 8.250 nan 0.000 0.442 186 E N 0.751 120.835 120.200 -0.194 0.000 2.150 186 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 186 E C 1.675 178.067 176.600 -0.347 0.000 0.985 186 E CA 0.736 57.016 56.400 -0.199 0.000 0.814 186 E CB 0.070 29.690 29.700 -0.133 0.000 0.752 186 E HN 0.325 nan 8.360 nan 0.000 0.466 187 A N -0.007 122.477 122.820 -0.561 0.000 2.208 187 A HA 0.189 4.509 4.320 -0.001 0.000 0.209 187 A C 1.560 178.568 177.584 -0.962 0.000 1.161 187 A CA 0.895 52.230 52.037 -1.170 0.000 0.782 187 A CB -0.297 17.755 19.000 -1.580 0.000 0.816 187 A HN 0.380 nan 8.150 nan 0.000 0.477 188 G N -0.853 107.620 108.800 -0.545 0.000 2.198 188 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.257 188 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.257 188 G C 0.301 174.944 174.900 -0.428 0.000 1.042 188 G CA 0.897 45.765 45.100 -0.387 0.000 0.791 188 G HN 1.744 nan 8.290 nan 0.000 0.502 189 V N -3.982 115.652 119.914 -0.466 0.000 3.139 189 V HA 1.041 5.160 4.120 -0.001 0.000 0.310 189 V C -0.217 175.779 176.094 -0.165 0.000 1.260 189 V CA -0.177 61.884 62.300 -0.398 0.000 1.064 189 V CB 2.229 33.654 31.823 -0.662 0.000 1.160 189 V HN 0.688 nan 8.190 nan 0.000 0.470 190 D N -2.381 118.016 120.400 -0.004 0.000 2.677 190 D HA 0.274 4.913 4.640 -0.001 0.000 0.298 190 D C 0.396 176.769 176.300 0.123 0.000 1.250 190 D CA -0.278 53.745 54.000 0.039 0.000 0.888 190 D CB 1.497 42.312 40.800 0.026 0.000 1.397 190 D HN 0.637 nan 8.370 nan 0.000 0.461 191 E N -1.013 119.233 120.200 0.077 0.000 2.338 191 E HA -0.162 4.188 4.350 -0.001 0.000 0.197 191 E C 1.441 178.087 176.600 0.077 0.000 1.007 191 E CA 0.958 57.403 56.400 0.075 0.000 0.849 191 E CB 0.187 29.912 29.700 0.041 0.000 0.774 191 E HN 0.301 nan 8.360 nan 0.000 0.506 192 Q N -0.680 119.173 119.800 0.088 0.000 2.050 192 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 192 Q C 1.860 177.930 176.000 0.117 0.000 0.980 192 Q CA 1.491 57.344 55.803 0.084 0.000 0.840 192 Q CB -0.505 28.283 28.738 0.084 0.000 0.898 192 Q HN 0.479 nan 8.270 nan 0.000 0.424 193 W N 1.399 122.694 121.300 -0.008 0.000 2.388 193 W HA -0.116 4.544 4.660 0.000 0.000 0.294 193 W C 1.893 178.417 176.519 0.008 0.000 1.212 193 W CA 0.668 58.015 57.345 0.002 0.000 1.271 193 W CB -0.179 29.280 29.460 -0.001 0.000 1.126 193 W HN 0.048 nan 8.180 nan 0.000 0.535 194 L N 1.289 122.616 121.223 0.174 0.000 2.017 194 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 194 L C 2.052 178.852 176.870 -0.116 0.000 1.073 194 L CA 2.036 56.895 54.840 0.033 0.000 0.745 194 L CB -0.968 41.167 42.059 0.126 0.000 0.894 194 L HN 0.032 nan 8.230 nan 0.000 0.432 195 K N -0.744 119.617 120.400 -0.064 0.000 2.288 195 K HA -0.154 4.165 4.320 -0.001 0.000 0.201 195 K C 1.972 178.503 176.600 -0.115 0.000 1.048 195 K CA 0.865 57.109 56.287 -0.072 0.000 0.956 195 K CB 0.080 32.562 32.500 -0.031 0.000 0.746 195 K HN 0.485 nan 8.250 nan 0.000 0.461 196 Q N 0.250 119.952 119.800 -0.163 0.000 2.230 196 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 196 Q C 1.573 177.409 176.000 -0.274 0.000 0.963 196 Q CA 0.816 56.504 55.803 -0.192 0.000 0.866 196 Q CB 0.291 28.916 28.738 -0.188 0.000 0.931 196 Q HN 0.198 nan 8.270 nan 0.000 0.452 197 E N 0.069 120.018 120.200 -0.419 0.000 2.216 197 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 197 E C 1.900 178.358 176.600 -0.237 0.000 0.988 197 E CA 0.638 56.779 56.400 -0.431 0.000 0.834 197 E CB 0.074 29.354 29.700 -0.700 0.000 0.772 197 E HN 0.384 nan 8.360 nan 0.000 0.479 198 M N 0.564 120.055 119.600 -0.181 0.000 2.117 198 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 198 M C 1.890 178.135 176.300 -0.092 0.000 1.065 198 M CA 1.364 56.597 55.300 -0.111 0.000 1.114 198 M CB -0.678 31.874 32.600 -0.079 0.000 1.361 198 M HN -0.014 nan 8.290 nan 0.000 0.408 199 K N -0.264 120.078 120.400 -0.095 0.000 2.366 199 K HA -0.090 4.230 4.320 -0.001 0.000 0.198 199 K C 1.978 178.535 176.600 -0.072 0.000 1.044 199 K CA 0.580 56.824 56.287 -0.072 0.000 0.973 199 K CB 0.028 32.489 32.500 -0.065 0.000 0.767 199 K HN 0.273 nan 8.250 nan 0.000 0.475 200 K N 1.011 121.354 120.400 -0.095 0.000 2.228 200 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 200 K C 1.072 177.634 176.600 -0.065 0.000 1.051 200 K CA 0.902 57.140 56.287 -0.082 0.000 0.960 200 K CB 0.401 32.836 32.500 -0.108 0.000 0.743 200 K HN -0.133 nan 8.250 nan 0.000 0.458 201 K N 0.233 120.590 120.400 -0.071 0.000 2.399 201 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 201 K C -0.357 176.215 176.600 -0.047 0.000 1.023 201 K CA -0.003 56.250 56.287 -0.057 0.000 1.127 201 K CB 0.275 32.734 32.500 -0.068 0.000 0.856 201 K HN 0.209 nan 8.250 nan 0.000 0.514 202 N N 0.836 119.509 118.700 -0.044 0.000 2.747 202 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 202 N C -1.158 174.335 175.510 -0.029 0.000 1.107 202 N CA 0.191 53.221 53.050 -0.033 0.000 0.707 202 N CB -0.917 37.555 38.487 -0.025 0.000 1.054 202 N HN 0.203 nan 8.380 nan 0.000 0.555 203 I N -0.093 120.456 120.570 -0.035 0.000 2.404 203 I HA 0.267 4.437 4.170 -0.001 0.000 0.293 203 I C 1.020 177.123 176.117 -0.024 0.000 0.992 203 I CA -0.858 60.426 61.300 -0.026 0.000 1.149 203 I CB 1.624 39.605 38.000 -0.032 0.000 1.315 203 I HN 0.132 nan 8.210 nan 0.000 0.446 204 D N 5.435 125.827 120.400 -0.013 0.000 2.191 204 D HA -0.037 4.603 4.640 -0.001 0.000 0.221 204 D C 0.426 176.721 176.300 -0.009 0.000 1.006 204 D CA 0.647 54.640 54.000 -0.012 0.000 0.910 204 D CB -0.055 40.740 40.800 -0.008 0.000 1.031 204 D HN 0.416 nan 8.370 nan 0.000 0.447 205 K N 0.091 120.492 120.400 0.001 0.000 2.109 205 K HA 0.240 4.559 4.320 -0.001 0.000 0.243 205 K C 0.781 177.390 176.600 0.016 0.000 1.006 205 K CA -0.076 56.215 56.287 0.007 0.000 0.917 205 K CB 0.846 33.352 32.500 0.011 0.000 1.081 205 K HN 0.243 nan 8.250 nan 0.000 0.468 206 T N -2.524 112.042 114.554 0.021 0.000 3.113 206 T HA 0.040 4.390 4.350 -0.001 0.000 0.256 206 T C 0.814 175.548 174.700 0.057 0.000 1.131 206 T CA 0.504 62.621 62.100 0.028 0.000 1.074 206 T CB -0.011 68.872 68.868 0.025 0.000 0.944 206 T HN 0.623 nan 8.240 nan 0.000 0.516 207 E N 1.206 121.446 120.200 0.066 0.000 2.442 207 E HA 0.076 4.426 4.350 -0.001 0.000 0.195 207 E C 1.450 178.157 176.600 0.177 0.000 1.030 207 E CA 0.233 56.694 56.400 0.102 0.000 0.869 207 E CB -0.028 29.705 29.700 0.056 0.000 0.857 207 E HN 0.478 nan 8.360 nan 0.000 0.505 208 D N -0.076 120.411 120.400 0.146 0.000 2.348 208 D HA -0.038 4.602 4.640 -0.001 0.000 0.216 208 D C -0.165 176.278 176.300 0.238 0.000 0.970 208 D CA 0.461 54.587 54.000 0.209 0.000 0.889 208 D CB 0.451 41.311 40.800 0.101 0.000 0.912 208 D HN -0.005 nan 8.370 nan 0.000 0.524 209 V N 2.387 122.376 119.914 0.126 0.000 2.350 209 V HA 0.047 4.166 4.120 -0.001 0.000 0.276 209 V C 1.120 177.144 176.094 -0.116 0.000 1.028 209 V CA -0.397 61.884 62.300 -0.031 0.000 0.860 209 V CB 1.808 33.608 31.823 -0.038 0.000 0.990 209 V HN -0.070 nan 8.190 nan 0.000 0.453 210 L N 5.644 126.607 121.223 -0.434 0.000 2.044 210 L HA 0.291 4.630 4.340 -0.001 0.000 0.205 210 L C 0.264 177.111 176.870 -0.038 0.000 1.075 210 L CA 1.901 56.449 54.840 -0.487 0.000 0.747 210 L CB -0.066 41.515 42.059 -0.797 0.000 0.903 210 L HN 0.509 nan 8.230 nan 0.000 0.435 211 F N 0.182 120.018 119.950 -0.191 0.000 2.561 211 F HA 0.687 5.214 4.527 -0.001 0.000 0.313 211 F C -0.950 174.808 175.800 -0.069 0.000 1.126 211 F CA -0.771 57.179 58.000 -0.083 0.000 0.918 211 F CB 1.388 40.360 39.000 -0.046 0.000 1.199 211 F HN -0.006 nan 8.300 nan 0.000 0.444 212 A N 5.118 127.512 122.820 -0.711 0.000 2.408 212 A HA 0.648 4.967 4.320 -0.001 0.000 0.295 212 A C -1.502 175.720 177.584 -0.602 0.000 1.040 212 A CA -0.577 51.098 52.037 -0.603 0.000 0.707 212 A CB 1.189 20.055 19.000 -0.222 0.000 1.235 212 A HN 0.829 nan 8.150 nan 0.000 0.418 213 E N 1.521 121.464 120.200 -0.428 0.000 2.266 213 E HA 0.531 4.881 4.350 -0.001 0.000 0.268 213 E C -1.209 175.501 176.600 0.184 0.000 0.879 213 E CA -0.707 55.647 56.400 -0.077 0.000 0.762 213 E CB 1.589 31.288 29.700 -0.001 0.000 1.199 213 E HN 0.658 nan 8.360 nan 0.000 0.422 214 W N 4.083 125.416 121.300 0.055 0.000 2.335 214 W HA 0.363 5.023 4.660 -0.001 0.000 0.307 214 W C -1.195 175.377 176.519 0.088 0.000 1.117 214 W CA -0.502 56.896 57.345 0.088 0.000 1.228 214 W CB 0.801 30.276 29.460 0.024 0.000 1.240 214 W HN 0.705 nan 8.180 nan 0.000 0.468 215 H N 4.257 123.030 119.070 -0.495 0.000 2.466 215 H HA 0.199 4.755 4.556 -0.000 0.000 0.338 215 H C 1.240 175.930 175.328 -1.063 0.000 1.091 215 H CA -0.480 55.190 56.048 -0.629 0.000 1.207 215 H CB 1.939 31.523 29.762 -0.296 0.000 1.466 215 H HN 0.509 nan 8.280 nan 0.000 0.493 216 K N 2.127 121.775 120.400 -1.253 0.000 2.152 216 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 216 K C 0.574 176.944 176.600 -0.383 0.000 1.048 216 K CA 1.545 57.259 56.287 -0.955 0.000 0.933 216 K CB 0.149 32.293 32.500 -0.593 0.000 0.721 216 K HN 0.465 nan 8.250 nan 0.000 0.447 217 N N 0.435 119.051 118.700 -0.141 0.000 2.401 217 N HA 0.177 4.917 4.740 -0.001 0.000 0.264 217 N C -1.399 174.097 175.510 -0.025 0.000 1.238 217 N CA 0.012 53.038 53.050 -0.041 0.000 0.889 217 N CB 0.474 38.960 38.487 -0.001 0.000 1.196 217 N HN 0.085 nan 8.380 nan 0.000 0.511 218 K N 0.242 120.610 120.400 -0.053 0.000 2.536 218 K HA 0.468 4.787 4.320 -0.001 0.000 0.269 218 K C -2.563 174.025 176.600 -0.020 0.000 0.965 218 K CA -1.473 54.783 56.287 -0.051 0.000 0.860 218 K CB 2.196 34.632 32.500 -0.108 0.000 1.423 218 K HN -0.054 nan 8.250 nan 0.000 0.438 219 P HA 0.014 nan 4.420 nan 0.000 0.269 219 P C -0.633 176.730 177.300 0.105 0.000 1.215 219 P CA -0.577 62.567 63.100 0.073 0.000 0.780 219 P CB 0.463 32.197 31.700 0.057 0.000 0.898 220 L N 3.029 124.352 121.223 0.166 0.000 2.559 220 L HA 0.024 4.364 4.340 -0.001 0.000 0.274 220 L C -0.241 176.726 176.870 0.161 0.000 1.205 220 L CA 0.076 55.037 54.840 0.202 0.000 0.907 220 L CB -0.708 41.490 42.059 0.233 0.000 1.153 220 L HN 0.237 nan 8.230 nan 0.000 0.490 221 Y N 4.372 124.670 120.300 -0.003 0.000 2.316 221 Y HA 0.466 5.016 4.550 -0.001 0.000 0.331 221 Y C 0.056 175.893 175.900 -0.105 0.000 1.083 221 Y CA -0.191 57.880 58.100 -0.048 0.000 1.206 221 Y CB 1.080 39.510 38.460 -0.051 0.000 1.195 221 Y HN 0.692 nan 8.280 nan 0.000 0.497 222 T N 6.056 120.312 114.554 -0.496 0.000 3.011 222 T HA 0.507 4.857 4.350 -0.001 0.000 0.303 222 T C -2.007 172.400 174.700 -0.488 0.000 0.997 222 T CA -0.580 61.267 62.100 -0.422 0.000 1.007 222 T CB 0.277 69.022 68.868 -0.205 0.000 1.017 222 T HN 0.375 nan 8.240 nan 0.000 0.443 223 V N 6.235 125.912 119.914 -0.395 0.000 2.313 223 V HA 0.468 4.587 4.120 -0.001 0.000 0.278 223 V C 0.920 176.893 176.094 -0.202 0.000 1.017 223 V CA -0.732 61.409 62.300 -0.266 0.000 0.823 223 V CB 1.260 32.989 31.823 -0.157 0.000 1.010 223 V HN 1.067 nan 8.190 nan 0.000 0.443 224 T N 1.143 115.605 114.554 -0.153 0.000 2.882 224 T HA 0.312 4.662 4.350 -0.001 0.000 0.287 224 T C 0.899 175.537 174.700 -0.103 0.000 1.014 224 T CA -0.181 61.855 62.100 -0.106 0.000 1.049 224 T CB 0.741 69.594 68.868 -0.024 0.000 1.001 224 T HN 0.392 nan 8.240 nan 0.000 0.525 225 Y N 0.121 120.421 120.300 -0.001 0.000 2.333 225 Y HA -0.022 4.527 4.550 -0.001 0.000 0.290 225 Y C 2.702 178.603 175.900 0.002 0.000 1.144 225 Y CA 1.241 59.344 58.100 0.005 0.000 1.228 225 Y CB -0.347 38.117 38.460 0.007 0.000 0.985 225 Y HN 0.769 nan 8.280 nan 0.000 0.542 226 E N -0.087 120.193 120.200 0.133 0.000 2.152 226 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 226 E C 1.739 178.367 176.600 0.046 0.000 0.983 226 E CA 1.265 57.712 56.400 0.078 0.000 0.818 226 E CB -0.062 29.669 29.700 0.052 0.000 0.758 226 E HN 0.710 nan 8.360 nan 0.000 0.467 227 Q N -0.031 119.783 119.800 0.024 0.000 2.360 227 Q HA 0.094 4.434 4.340 -0.001 0.000 0.202 227 Q C 1.783 177.789 176.000 0.009 0.000 0.915 227 Q CA 0.604 56.412 55.803 0.009 0.000 0.943 227 Q CB 0.366 29.098 28.738 -0.009 0.000 1.064 227 Q HN -0.055 nan 8.270 nan 0.000 0.511 228 S N 0.401 116.110 115.700 0.015 0.000 2.461 228 S HA 0.023 4.493 4.470 -0.001 0.000 0.228 228 S C 1.774 176.405 174.600 0.052 0.000 1.005 228 S CA 0.453 58.667 58.200 0.023 0.000 0.942 228 S CB 0.125 63.332 63.200 0.012 0.000 0.776 228 S HN 0.413 nan 8.310 nan 0.000 0.514 229 R N 1.525 122.062 120.500 0.061 0.000 2.140 229 R HA 0.193 4.532 4.340 -0.001 0.000 0.213 229 R C 1.500 177.821 176.300 0.035 0.000 1.059 229 R CA 0.715 56.848 56.100 0.054 0.000 1.000 229 R CB -0.088 30.246 30.300 0.058 0.000 0.910 229 R HN 0.542 nan 8.270 nan 0.000 0.455 230 S N 0.000 115.718 115.700 0.030 0.000 2.498 230 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 230 S CA 0.000 58.213 58.200 0.022 0.000 1.107 230 S CB 0.000 63.211 63.200 0.019 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517