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 2jht_1_C DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR TGVTIDTTDY MVGSYGPRAE EYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.601 177.584 0.028 0.000 1.274 65 A CA 0.000 52.052 52.037 0.024 0.000 0.836 65 A CB 0.000 19.016 19.000 0.026 0.000 0.831 66 M N 3.275 122.891 119.600 0.028 0.000 3.074 66 M HA 0.353 4.831 4.480 -0.003 0.000 0.252 66 M C -1.052 175.268 176.300 0.033 0.000 1.181 66 M CA -0.002 55.317 55.300 0.032 0.000 0.771 66 M CB 0.509 33.126 32.600 0.030 0.000 1.375 66 M HN 0.602 nan 8.290 nan 0.000 0.512 67 V N 2.935 122.871 119.914 0.036 0.000 2.852 67 V HA 0.355 4.473 4.120 -0.003 0.000 0.359 67 V C -2.170 173.952 176.094 0.047 0.000 1.244 67 V CA -1.218 61.103 62.300 0.036 0.000 1.371 67 V CB -0.011 31.830 31.823 0.030 0.000 1.491 67 V HN 0.522 nan 8.190 nan 0.000 0.603 68 P HA 0.310 nan 4.420 nan 0.000 0.289 68 P C 1.079 178.432 177.300 0.087 0.000 1.299 68 P CA -0.397 62.746 63.100 0.072 0.000 0.766 68 P CB 0.734 32.481 31.700 0.078 0.000 1.226 69 N N -0.973 117.794 118.700 0.111 0.000 2.022 69 N HA -0.044 4.694 4.740 -0.003 0.000 0.194 69 N C -0.101 175.459 175.510 0.083 0.000 1.057 69 N CA 1.284 54.401 53.050 0.112 0.000 0.849 69 N CB -0.229 38.347 38.487 0.148 0.000 1.044 69 N HN 0.077 nan 8.380 nan 0.000 0.424 70 V N 1.509 121.456 119.914 0.055 0.000 2.459 70 V HA 0.344 4.463 4.120 -0.003 0.000 0.295 70 V C -0.256 175.873 176.094 0.058 0.000 1.029 70 V CA -0.599 61.687 62.300 -0.024 0.000 0.874 70 V CB 2.023 33.598 31.823 -0.414 0.000 0.985 70 V HN -0.109 nan 8.190 nan 0.000 0.438 71 V N 5.540 125.493 119.914 0.066 0.000 2.326 71 V HA 0.271 4.389 4.120 -0.003 0.000 0.281 71 V C 0.023 176.121 176.094 0.008 0.000 1.015 71 V CA -0.625 61.700 62.300 0.041 0.000 0.823 71 V CB 1.715 33.553 31.823 0.025 0.000 1.009 71 V HN 0.655 nan 8.190 nan 0.000 0.436 72 V N 5.202 125.087 119.914 -0.050 0.000 2.450 72 V HA 0.068 4.187 4.120 -0.003 0.000 0.281 72 V C 1.577 177.550 176.094 -0.203 0.000 1.019 72 V CA 1.017 63.202 62.300 -0.191 0.000 1.062 72 V CB 0.721 32.373 31.823 -0.285 0.000 0.979 72 V HN 1.057 nan 8.190 nan 0.000 0.477 73 T N 1.189 115.629 114.554 -0.191 0.000 3.023 73 T HA 0.398 4.746 4.350 -0.003 0.000 0.249 73 T C 0.737 175.299 174.700 -0.231 0.000 1.050 73 T CA 0.504 62.498 62.100 -0.176 0.000 1.088 73 T CB 0.575 69.364 68.868 -0.132 0.000 0.946 73 T HN 0.968 nan 8.240 nan 0.000 0.480 74 G N 0.483 109.109 108.800 -0.290 0.000 2.673 74 G HA2 0.579 4.537 3.960 -0.003 0.000 0.292 74 G HA3 0.579 4.537 3.960 -0.003 0.000 0.292 74 G C -2.348 172.351 174.900 -0.335 0.000 1.450 74 G CA -0.924 43.993 45.100 -0.304 0.000 0.837 74 G HN 0.470 nan 8.290 nan 0.000 0.505 75 L N 0.532 121.542 121.223 -0.354 0.000 2.386 75 L HA 0.889 5.227 4.340 -0.003 0.000 0.271 75 L C -0.635 176.064 176.870 -0.284 0.000 0.993 75 L CA -0.426 54.239 54.840 -0.293 0.000 0.819 75 L CB 2.405 44.274 42.059 -0.317 0.000 1.294 75 L HN 0.567 nan 8.230 nan 0.000 0.414 76 T N 5.183 119.592 114.554 -0.243 0.000 2.848 76 T HA 0.411 4.760 4.350 -0.003 0.000 0.285 76 T C -0.634 173.918 174.700 -0.246 0.000 0.995 76 T CA -0.376 61.566 62.100 -0.262 0.000 0.970 76 T CB 1.706 70.458 68.868 -0.194 0.000 0.976 76 T HN 0.479 nan 8.240 nan 0.000 0.441 77 L N 3.692 124.703 121.223 -0.353 0.000 2.268 77 L HA 0.427 4.765 4.340 -0.003 0.000 0.289 77 L C -0.513 176.274 176.870 -0.139 0.000 1.064 77 L CA -0.624 54.087 54.840 -0.214 0.000 0.824 77 L CB 0.578 42.426 42.059 -0.352 0.000 1.202 77 L HN 0.436 nan 8.230 nan 0.000 0.433 78 V N 4.327 124.221 119.914 -0.033 0.000 2.389 78 V HA 0.160 4.278 4.120 -0.003 0.000 0.264 78 V C -0.069 176.053 176.094 0.046 0.000 1.049 78 V CA -0.279 62.005 62.300 -0.026 0.000 0.932 78 V CB 0.950 32.751 31.823 -0.037 0.000 1.011 78 V HN 0.840 nan 8.190 nan 0.000 0.475 79 C N 4.840 124.152 119.300 0.020 0.000 2.705 79 C HA 0.400 4.858 4.460 -0.003 0.000 0.369 79 C C 1.574 176.564 174.990 -0.001 0.000 1.069 79 C CA 0.043 59.107 59.018 0.077 0.000 1.260 79 C CB 1.122 28.975 27.740 0.188 0.000 1.764 79 C HN 1.003 nan 8.230 nan 0.000 0.469 80 S N 2.905 118.611 115.700 0.009 0.000 2.423 80 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 80 S C 1.342 175.899 174.600 -0.071 0.000 1.014 80 S CA 1.564 59.744 58.200 -0.032 0.000 0.965 80 S CB -0.252 62.941 63.200 -0.011 0.000 0.785 80 S HN 1.383 nan 8.310 nan 0.000 0.495 81 S N 0.814 116.487 115.700 -0.045 0.000 2.556 81 S HA 0.632 5.100 4.470 -0.003 0.000 0.216 81 S C 0.635 174.901 174.600 -0.557 0.000 0.970 81 S CA -0.141 57.990 58.200 -0.115 0.000 0.912 81 S CB -0.226 63.044 63.200 0.116 0.000 0.790 81 S HN 0.719 nan 8.310 nan 0.000 0.504 82 A N 3.397 125.812 122.820 -0.676 0.000 2.425 82 A HA 0.520 4.838 4.320 -0.003 0.000 0.249 82 A C -0.767 176.338 177.584 -0.797 0.000 1.084 82 A CA -1.299 49.983 52.037 -1.260 0.000 0.781 82 A CB 0.097 18.751 19.000 -0.578 0.000 1.019 82 A HN 0.352 nan 8.150 nan 0.000 0.490 83 P HA 0.152 nan 4.420 nan 0.000 0.245 83 P C 0.469 177.630 177.300 -0.232 0.000 1.212 83 P CA 1.152 64.006 63.100 -0.409 0.000 0.774 83 P CB 0.220 31.734 31.700 -0.309 0.000 0.999 84 G N 0.105 108.779 108.800 -0.211 0.000 2.646 84 G HA2 0.491 4.449 3.960 -0.003 0.000 0.291 84 G HA3 0.491 4.449 3.960 -0.003 0.000 0.291 84 G C -3.377 171.450 174.900 -0.121 0.000 1.445 84 G CA -1.001 44.025 45.100 -0.123 0.000 0.814 84 G HN -0.254 nan 8.290 nan 0.000 0.495 85 P HA 0.403 nan 4.420 nan 0.000 0.268 85 P C -0.575 176.643 177.300 -0.135 0.000 1.205 85 P CA -0.171 62.859 63.100 -0.117 0.000 0.771 85 P CB 0.727 32.373 31.700 -0.090 0.000 0.858 86 L N 3.106 124.167 121.223 -0.271 0.000 2.356 86 L HA 0.409 4.747 4.340 -0.003 0.000 0.264 86 L C 0.254 176.746 176.870 -0.629 0.000 1.029 86 L CA -0.113 54.374 54.840 -0.589 0.000 0.897 86 L CB 0.523 42.052 42.059 -0.883 0.000 1.256 86 L HN 0.306 nan 8.230 nan 0.000 0.444 87 E N 3.852 123.912 120.200 -0.234 0.000 2.292 87 E HA 0.602 4.950 4.350 -0.003 0.000 0.272 87 E C -1.233 175.373 176.600 0.009 0.000 0.881 87 E CA -0.786 55.533 56.400 -0.134 0.000 0.754 87 E CB 3.195 32.827 29.700 -0.113 0.000 1.201 87 E HN 0.369 nan 8.360 nan 0.000 0.425 88 L N 2.064 123.190 121.223 -0.162 0.000 2.313 88 L HA 0.384 4.722 4.340 -0.003 0.000 0.283 88 L C -0.463 176.228 176.870 -0.297 0.000 1.013 88 L CA -0.998 53.598 54.840 -0.407 0.000 0.816 88 L CB 1.268 42.833 42.059 -0.823 0.000 1.236 88 L HN 0.502 nan 8.230 nan 0.000 0.419 89 D N 3.688 124.023 120.400 -0.108 0.000 2.313 89 D HA 0.239 4.878 4.640 -0.003 0.000 0.239 89 D C 0.335 176.642 176.300 0.012 0.000 1.142 89 D CA -0.069 53.907 54.000 -0.040 0.000 0.847 89 D CB 1.312 42.133 40.800 0.035 0.000 1.082 89 D HN 0.412 nan 8.370 nan 0.000 0.480 90 L N 3.075 124.215 121.223 -0.138 0.000 2.628 90 L HA 0.082 4.420 4.340 -0.003 0.000 0.229 90 L C 1.968 178.787 176.870 -0.083 0.000 1.137 90 L CA 0.222 54.960 54.840 -0.169 0.000 0.909 90 L CB 0.026 41.785 42.059 -0.499 0.000 1.137 90 L HN 0.487 nan 8.230 nan 0.000 0.470 91 T N -3.943 110.585 114.554 -0.044 0.000 3.088 91 T HA 0.161 4.509 4.350 -0.003 0.000 0.259 91 T C 1.068 175.766 174.700 -0.003 0.000 1.122 91 T CA 0.524 62.606 62.100 -0.029 0.000 1.095 91 T CB 0.305 69.153 68.868 -0.033 0.000 0.930 91 T HN 0.290 nan 8.240 nan 0.000 0.508 92 G N 0.860 109.667 108.800 0.012 0.000 3.356 92 G HA2 0.431 4.389 3.960 -0.003 0.000 0.178 92 G HA3 0.431 4.389 3.960 -0.003 0.000 0.178 92 G C -1.140 173.755 174.900 -0.008 0.000 1.175 92 G CA -0.441 44.659 45.100 0.001 0.000 0.840 92 G HN 0.346 nan 8.290 nan 0.000 0.658 93 D N -0.194 120.174 120.400 -0.052 0.000 2.488 93 D HA 0.162 4.800 4.640 -0.003 0.000 0.238 93 D C 1.211 177.412 176.300 -0.164 0.000 1.138 93 D CA 0.246 54.190 54.000 -0.095 0.000 0.873 93 D CB 0.695 41.417 40.800 -0.130 0.000 1.183 93 D HN 0.122 nan 8.370 nan 0.000 0.458 94 L N 2.545 123.716 121.223 -0.085 0.000 2.537 94 L HA 0.112 4.450 4.340 -0.003 0.000 0.224 94 L C 1.906 178.726 176.870 -0.084 0.000 1.065 94 L CA -0.196 54.636 54.840 -0.014 0.000 0.860 94 L CB -0.140 42.049 42.059 0.217 0.000 1.086 94 L HN 0.408 nan 8.230 nan 0.000 0.482 95 E N 0.493 120.645 120.200 -0.080 0.000 2.265 95 E HA -0.197 4.151 4.350 -0.003 0.000 0.196 95 E C 2.248 178.785 176.600 -0.105 0.000 0.996 95 E CA 1.437 57.811 56.400 -0.044 0.000 0.832 95 E CB -0.149 29.532 29.700 -0.032 0.000 0.756 95 E HN 0.412 nan 8.360 nan 0.000 0.491 96 S N 0.216 115.745 115.700 -0.286 0.000 2.402 96 S HA -0.122 4.347 4.470 -0.003 0.000 0.229 96 S C 1.720 176.208 174.600 -0.187 0.000 1.021 96 S CA 0.510 58.535 58.200 -0.291 0.000 0.974 96 S CB -0.321 62.634 63.200 -0.409 0.000 0.800 96 S HN 0.104 nan 8.310 nan 0.000 0.484 97 F N 1.735 121.725 119.950 0.065 0.000 2.502 97 F HA 0.306 4.831 4.527 -0.003 0.000 0.298 97 F C 2.218 178.072 175.800 0.090 0.000 1.111 97 F CA 0.295 58.342 58.000 0.078 0.000 1.445 97 F CB -0.526 38.564 39.000 0.150 0.000 1.081 97 F HN 0.208 nan 8.300 nan 0.000 0.558 98 K N 0.377 120.907 120.400 0.216 0.000 2.442 98 K HA -0.112 4.206 4.320 -0.003 0.000 0.198 98 K C 1.116 177.766 176.600 0.082 0.000 1.044 98 K CA 0.948 57.318 56.287 0.138 0.000 0.948 98 K CB -0.117 32.436 32.500 0.087 0.000 0.762 98 K HN 0.256 nan 8.250 nan 0.000 0.472 99 K N 0.048 120.492 120.400 0.072 0.000 2.438 99 K HA 0.122 4.440 4.320 -0.003 0.000 0.205 99 K C -0.213 176.415 176.600 0.048 0.000 1.033 99 K CA -0.001 56.311 56.287 0.041 0.000 1.089 99 K CB 0.942 33.451 32.500 0.016 0.000 0.857 99 K HN 0.046 nan 8.250 nan 0.000 0.522 100 Q N -0.105 119.736 119.800 0.068 0.000 2.528 100 Q HA 0.450 4.789 4.340 -0.003 0.000 0.289 100 Q C -0.933 175.072 176.000 0.009 0.000 1.091 100 Q CA -0.939 54.891 55.803 0.045 0.000 0.797 100 Q CB 2.457 31.233 28.738 0.063 0.000 1.466 100 Q HN 0.113 nan 8.270 nan 0.000 0.436 101 S N -0.524 115.159 115.700 -0.028 0.000 2.607 101 S HA 0.744 5.212 4.470 -0.003 0.000 0.273 101 S C -1.486 173.090 174.600 -0.039 0.000 1.148 101 S CA -0.779 57.392 58.200 -0.049 0.000 0.833 101 S CB 0.793 64.027 63.200 0.057 0.000 1.130 101 S HN 0.333 nan 8.310 nan 0.000 0.470 102 F N 0.893 120.971 119.950 0.213 0.000 2.399 102 F HA 0.622 5.147 4.527 -0.002 0.000 0.334 102 F C 0.206 176.099 175.800 0.155 0.000 1.097 102 F CA -1.202 56.906 58.000 0.180 0.000 1.076 102 F CB 1.517 40.637 39.000 0.199 0.000 1.162 102 F HN 0.423 nan 8.300 nan 0.000 0.495 103 V N 4.726 124.861 119.914 0.368 0.000 2.394 103 V HA 0.389 4.507 4.120 -0.003 0.000 0.282 103 V C -0.093 176.147 176.094 0.244 0.000 1.031 103 V CA -0.684 61.764 62.300 0.246 0.000 0.881 103 V CB 1.419 33.371 31.823 0.216 0.000 0.982 103 V HN 0.511 nan 8.190 nan 0.000 0.451 104 L N 4.431 125.685 121.223 0.051 0.000 2.346 104 L HA 0.540 4.879 4.340 -0.003 0.000 0.276 104 L C 0.164 176.744 176.870 -0.482 0.000 1.006 104 L CA -0.737 54.005 54.840 -0.164 0.000 0.817 104 L CB 1.938 43.914 42.059 -0.137 0.000 1.272 104 L HN 0.578 nan 8.230 nan 0.000 0.421 105 K N 2.983 122.680 120.400 -1.172 0.000 2.382 105 K HA 0.077 4.396 4.320 -0.003 0.000 0.275 105 K C 0.012 176.337 176.600 -0.459 0.000 1.009 105 K CA -0.333 55.368 56.287 -0.977 0.000 0.970 105 K CB 0.653 32.215 32.500 -1.565 0.000 0.934 105 K HN 0.597 nan 8.250 nan 0.000 0.479 106 E N 2.638 122.674 120.200 -0.275 0.000 2.415 106 E HA 0.087 4.436 4.350 -0.003 0.000 0.262 106 E C 0.666 177.210 176.600 -0.093 0.000 1.038 106 E CA 0.114 56.434 56.400 -0.135 0.000 0.921 106 E CB 0.366 30.017 29.700 -0.081 0.000 0.950 106 E HN 0.840 nan 8.360 nan 0.000 0.438 107 G N 1.208 109.990 108.800 -0.030 0.000 2.212 107 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.266 107 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.266 107 G C 0.339 175.261 174.900 0.037 0.000 0.978 107 G CA 0.283 45.385 45.100 0.005 0.000 0.632 107 G HN 1.119 nan 8.290 nan 0.000 0.537 108 V N -1.533 118.410 119.914 0.048 0.000 2.686 108 V HA 0.792 4.910 4.120 -0.003 0.000 0.295 108 V C 0.324 176.537 176.094 0.198 0.000 1.057 108 V CA -0.902 61.472 62.300 0.122 0.000 1.012 108 V CB 1.772 33.699 31.823 0.173 0.000 1.006 108 V HN 0.288 nan 8.190 nan 0.000 0.477 109 E N 3.028 123.325 120.200 0.162 0.000 2.313 109 E HA 0.540 4.888 4.350 -0.003 0.000 0.276 109 E C -0.989 175.737 176.600 0.209 0.000 1.031 109 E CA -0.052 56.416 56.400 0.115 0.000 0.857 109 E CB 1.007 30.731 29.700 0.040 0.000 1.040 109 E HN 0.853 nan 8.360 nan 0.000 0.408 110 Y N 0.156 120.481 120.300 0.041 0.000 2.655 110 Y HA 0.687 5.235 4.550 -0.002 0.000 0.336 110 Y C -0.947 174.962 175.900 0.014 0.000 1.154 110 Y CA -1.338 56.785 58.100 0.038 0.000 1.055 110 Y CB 1.272 39.773 38.460 0.067 0.000 1.295 110 Y HN 0.296 nan 8.280 nan 0.000 0.465 111 R N 1.316 121.898 120.500 0.137 0.000 2.836 111 R HA 0.716 5.055 4.340 -0.003 0.000 0.269 111 R C -1.697 174.687 176.300 0.140 0.000 1.010 111 R CA -1.055 55.055 56.100 0.016 0.000 0.930 111 R CB 2.901 33.155 30.300 -0.077 0.000 1.218 111 R HN 0.737 nan 8.270 nan 0.000 0.473 112 I N 1.176 121.786 120.570 0.067 0.000 2.441 112 I HA 0.361 4.529 4.170 -0.003 0.000 0.295 112 I C -0.394 175.670 176.117 -0.088 0.000 0.994 112 I CA -0.629 60.709 61.300 0.063 0.000 1.144 112 I CB 1.875 40.013 38.000 0.228 0.000 1.314 112 I HN 0.308 nan 8.210 nan 0.000 0.445 113 K N 6.934 127.276 120.400 -0.096 0.000 2.463 113 K HA 0.530 4.848 4.320 -0.003 0.000 0.255 113 K C -1.435 175.115 176.600 -0.083 0.000 0.942 113 K CA -0.624 55.596 56.287 -0.111 0.000 0.814 113 K CB 1.324 33.759 32.500 -0.109 0.000 1.122 113 K HN 0.415 nan 8.250 nan 0.000 0.425 114 I N 2.994 123.563 120.570 -0.002 0.000 2.354 114 I HA 0.247 4.415 4.170 -0.003 0.000 0.292 114 I C -0.123 176.031 176.117 0.062 0.000 0.989 114 I CA -0.563 60.726 61.300 -0.018 0.000 1.188 114 I CB 1.306 39.290 38.000 -0.028 0.000 1.342 114 I HN 0.502 nan 8.210 nan 0.000 0.457 115 S N 7.076 122.738 115.700 -0.063 0.000 2.525 115 S HA 0.845 5.314 4.470 -0.003 0.000 0.290 115 S C -0.553 174.006 174.600 -0.068 0.000 1.152 115 S CA -0.481 57.663 58.200 -0.094 0.000 1.072 115 S CB 1.377 64.487 63.200 -0.150 0.000 1.027 115 S HN 0.479 nan 8.310 nan 0.000 0.500 116 F N -0.376 119.464 119.950 -0.184 0.000 2.678 116 F HA 0.713 5.239 4.527 -0.003 0.000 0.308 116 F C -1.047 174.720 175.800 -0.054 0.000 1.118 116 F CA -1.355 56.528 58.000 -0.195 0.000 0.959 116 F CB 1.181 39.979 39.000 -0.336 0.000 1.305 116 F HN 0.331 nan 8.300 nan 0.000 0.443 117 R N 1.670 122.212 120.500 0.070 0.000 2.637 117 R HA 0.826 5.164 4.340 -0.003 0.000 0.291 117 R C -1.638 174.783 176.300 0.200 0.000 0.963 117 R CA -1.322 54.817 56.100 0.064 0.000 0.901 117 R CB 2.588 32.883 30.300 -0.009 0.000 1.160 117 R HN 0.582 nan 8.270 nan 0.000 0.457 118 V N 2.650 122.716 119.914 0.252 0.000 2.495 118 V HA 0.260 4.378 4.120 -0.003 0.000 0.298 118 V C -0.020 176.173 176.094 0.165 0.000 1.031 118 V CA -0.631 61.813 62.300 0.241 0.000 0.871 118 V CB 1.677 33.701 31.823 0.335 0.000 0.988 118 V HN 0.838 nan 8.190 nan 0.000 0.432 119 N N 2.801 121.573 118.700 0.119 0.000 2.612 119 N HA 0.088 4.826 4.740 -0.003 0.000 0.224 119 N C 1.538 177.095 175.510 0.079 0.000 1.051 119 N CA 0.021 53.123 53.050 0.086 0.000 0.889 119 N CB 0.645 39.170 38.487 0.063 0.000 1.449 119 N HN 0.570 nan 8.380 nan 0.000 0.442 120 R N 1.069 121.617 120.500 0.080 0.000 2.167 120 R HA 0.133 4.472 4.340 -0.003 0.000 0.201 120 R C -0.225 176.116 176.300 0.068 0.000 1.024 120 R CA 0.679 56.818 56.100 0.066 0.000 1.053 120 R CB 0.649 30.986 30.300 0.060 0.000 0.987 120 R HN 0.227 nan 8.270 nan 0.000 0.493 121 E N 0.110 120.357 120.200 0.079 0.000 2.433 121 E HA 0.300 4.648 4.350 -0.003 0.000 0.273 121 E C -0.685 175.969 176.600 0.090 0.000 0.950 121 E CA -0.943 55.502 56.400 0.075 0.000 0.796 121 E CB 1.717 31.457 29.700 0.067 0.000 1.330 121 E HN -0.012 nan 8.360 nan 0.000 0.455 122 I N 1.612 122.231 120.570 0.080 0.000 2.752 122 I HA -0.007 4.162 4.170 -0.003 0.000 0.287 122 I C 0.147 176.315 176.117 0.085 0.000 1.188 122 I CA -0.207 61.143 61.300 0.084 0.000 1.427 122 I CB 0.351 38.385 38.000 0.057 0.000 1.365 122 I HN 0.255 nan 8.210 nan 0.000 0.585 123 V N 2.891 122.864 119.914 0.099 0.000 2.459 123 V HA 0.699 4.817 4.120 -0.003 0.000 0.295 123 V C -0.029 176.108 176.094 0.071 0.000 1.029 123 V CA -0.501 61.853 62.300 0.089 0.000 0.874 123 V CB 1.255 33.125 31.823 0.078 0.000 0.985 123 V HN 0.773 nan 8.190 nan 0.000 0.438 124 S N 2.005 117.734 115.700 0.048 0.000 2.568 124 S HA 0.813 5.281 4.470 -0.003 0.000 0.302 124 S C 0.797 175.398 174.600 0.002 0.000 1.082 124 S CA -0.186 58.024 58.200 0.017 0.000 1.009 124 S CB 1.280 64.485 63.200 0.007 0.000 1.069 124 S HN 2.615 nan 8.310 nan 0.000 0.500 125 G N 1.622 110.410 108.800 -0.021 0.000 2.305 125 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.287 125 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.287 125 G C 0.051 174.903 174.900 -0.081 0.000 1.036 125 G CA 0.226 45.300 45.100 -0.043 0.000 0.887 125 G HN 0.717 nan 8.290 nan 0.000 0.505 126 M N -0.776 118.758 119.600 -0.109 0.000 2.252 126 M HA 0.284 4.762 4.480 -0.003 0.000 0.333 126 M C 0.720 176.803 176.300 -0.361 0.000 1.111 126 M CA 1.089 56.228 55.300 -0.267 0.000 1.140 126 M CB 0.570 32.935 32.600 -0.392 0.000 1.538 126 M HN 0.221 nan 8.290 nan 0.000 0.448 127 K N 1.771 121.893 120.400 -0.462 0.000 2.464 127 K HA 0.368 4.686 4.320 -0.003 0.000 0.253 127 K C -1.677 174.667 176.600 -0.427 0.000 0.933 127 K CA -0.693 55.380 56.287 -0.358 0.000 0.801 127 K CB 2.442 34.827 32.500 -0.192 0.000 1.271 127 K HN 0.430 nan 8.250 nan 0.000 0.430 128 Y N 3.666 123.756 120.300 -0.349 0.000 2.331 128 Y HA 0.517 5.066 4.550 -0.003 0.000 0.338 128 Y C -1.096 174.877 175.900 0.122 0.000 0.976 128 Y CA -1.016 57.063 58.100 -0.033 0.000 1.137 128 Y CB 0.616 39.194 38.460 0.197 0.000 1.172 128 Y HN 0.443 nan 8.280 nan 0.000 0.478 129 I N 6.167 126.478 120.570 -0.431 0.000 2.474 129 I HA 0.394 4.562 4.170 -0.003 0.000 0.294 129 I C -0.731 175.064 176.117 -0.537 0.000 1.005 129 I CA -0.761 60.289 61.300 -0.417 0.000 1.113 129 I CB 1.824 39.723 38.000 -0.168 0.000 1.289 129 I HN 0.471 nan 8.210 nan 0.000 0.436 130 Q N 4.951 124.507 119.800 -0.407 0.000 2.330 130 Q HA 0.447 4.786 4.340 -0.003 0.000 0.269 130 Q C -1.245 174.640 176.000 -0.192 0.000 1.022 130 Q CA -0.691 54.989 55.803 -0.205 0.000 0.796 130 Q CB 2.528 31.241 28.738 -0.043 0.000 1.271 130 Q HN 0.588 nan 8.270 nan 0.000 0.450 131 H N 1.631 120.610 119.070 -0.151 0.000 2.551 131 H HA 0.317 4.871 4.556 -0.003 0.000 0.321 131 H C -0.672 174.502 175.328 -0.256 0.000 1.028 131 H CA -0.370 55.550 56.048 -0.214 0.000 1.215 131 H CB 1.624 31.302 29.762 -0.140 0.000 1.414 131 H HN 0.435 nan 8.280 nan 0.000 0.480 132 T N 4.408 118.797 114.554 -0.274 0.000 2.794 132 T HA 0.347 4.695 4.350 -0.003 0.000 0.280 132 T C -0.616 173.885 174.700 -0.331 0.000 0.987 132 T CA -0.518 61.475 62.100 -0.177 0.000 0.993 132 T CB 0.486 69.305 68.868 -0.081 0.000 0.939 132 T HN 0.326 nan 8.240 nan 0.000 0.449 133 Y N 1.098 121.417 120.300 0.032 0.000 2.524 133 Y HA 0.679 5.227 4.550 -0.003 0.000 0.344 133 Y C 0.450 176.359 175.900 0.015 0.000 1.012 133 Y CA -1.340 56.773 58.100 0.021 0.000 1.068 133 Y CB 1.682 40.133 38.460 -0.015 0.000 1.249 133 Y HN 0.374 nan 8.280 nan 0.000 0.468 134 R N 0.860 121.429 120.500 0.116 0.000 2.502 134 R HA 0.292 4.630 4.340 -0.003 0.000 0.300 134 R C -0.682 175.581 176.300 -0.062 0.000 0.984 134 R CA -0.177 55.862 56.100 -0.100 0.000 0.882 134 R CB 1.236 31.420 30.300 -0.193 0.000 1.180 134 R HN 0.934 nan 8.270 nan 0.000 0.444 135 T N 0.791 115.284 114.554 -0.101 0.000 3.622 135 T HA -0.241 4.107 4.350 -0.003 0.000 0.380 135 T C 0.962 175.649 174.700 -0.021 0.000 0.764 135 T CA 1.177 63.238 62.100 -0.066 0.000 1.908 135 T CB -1.778 67.043 68.868 -0.078 0.000 1.771 135 T HN 1.268 nan 8.240 nan 0.000 0.706 136 G N -1.719 107.085 108.800 0.007 0.000 2.253 136 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.251 136 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.251 136 G C 0.120 175.099 174.900 0.131 0.000 0.998 136 G CA -0.148 44.962 45.100 0.015 0.000 0.621 136 G HN 1.643 nan 8.290 nan 0.000 0.524 137 V N 2.645 122.638 119.914 0.132 0.000 2.432 137 V HA 0.506 4.624 4.120 -0.003 0.000 0.275 137 V C 0.938 177.126 176.094 0.158 0.000 1.043 137 V CA 0.040 62.417 62.300 0.129 0.000 0.925 137 V CB 1.205 33.058 31.823 0.050 0.000 0.985 137 V HN 0.348 nan 8.190 nan 0.000 0.466 138 T N 6.091 120.708 114.554 0.104 0.000 2.867 138 T HA 0.250 4.598 4.350 -0.003 0.000 0.297 138 T C 1.197 175.818 174.700 -0.133 0.000 0.989 138 T CA 0.270 62.246 62.100 -0.207 0.000 1.159 138 T CB 0.350 69.078 68.868 -0.235 0.000 0.928 138 T HN 0.734 nan 8.240 nan 0.000 0.538 139 I N -1.047 119.423 120.570 -0.166 0.000 4.312 139 I HA 0.534 4.702 4.170 -0.003 0.000 0.324 139 I C 0.184 176.240 176.117 -0.101 0.000 1.298 139 I CA -0.268 60.986 61.300 -0.075 0.000 1.231 139 I CB 0.676 38.685 38.000 0.015 0.000 1.152 139 I HN 0.478 nan 8.210 nan 0.000 0.421 140 D N -0.015 120.282 120.400 -0.171 0.000 2.706 140 D HA 0.420 5.058 4.640 -0.003 0.000 0.225 140 D C -1.337 174.794 176.300 -0.282 0.000 1.241 140 D CA -0.159 53.733 54.000 -0.180 0.000 0.784 140 D CB 2.285 43.011 40.800 -0.123 0.000 1.521 140 D HN 0.011 nan 8.370 nan 0.000 0.461 141 T N 2.330 116.688 114.554 -0.327 0.000 2.840 141 T HA 0.603 4.951 4.350 -0.003 0.000 0.287 141 T C -0.954 173.505 174.700 -0.401 0.000 0.991 141 T CA -0.503 61.285 62.100 -0.520 0.000 0.964 141 T CB 1.578 70.061 68.868 -0.642 0.000 0.954 141 T HN 0.280 nan 8.240 nan 0.000 0.438 142 T N 3.711 118.014 114.554 -0.417 0.000 2.824 142 T HA 0.544 4.892 4.350 -0.003 0.000 0.282 142 T C -0.964 173.409 174.700 -0.545 0.000 0.993 142 T CA -0.989 60.832 62.100 -0.465 0.000 0.967 142 T CB 1.197 69.752 68.868 -0.521 0.000 0.960 142 T HN 0.692 nan 8.240 nan 0.000 0.441 143 D N 1.533 121.645 120.400 -0.479 0.000 2.256 143 D HA 0.362 5.000 4.640 -0.003 0.000 0.246 143 D C -1.221 174.874 176.300 -0.342 0.000 1.042 143 D CA -0.637 53.134 54.000 -0.381 0.000 0.841 143 D CB 0.943 41.612 40.800 -0.218 0.000 1.223 143 D HN 0.376 nan 8.370 nan 0.000 0.470 144 Y N 0.382 120.701 120.300 0.032 0.000 2.364 144 Y HA 0.318 4.866 4.550 -0.003 0.000 0.340 144 Y C 0.602 176.513 175.900 0.019 0.000 0.975 144 Y CA -1.145 57.042 58.100 0.146 0.000 1.089 144 Y CB 1.958 40.688 38.460 0.449 0.000 1.192 144 Y HN 0.129 nan 8.280 nan 0.000 0.454 145 M N 3.450 123.166 119.600 0.193 0.000 2.146 145 M HA 0.121 4.600 4.480 -0.003 0.000 0.352 145 M C 0.436 176.730 176.300 -0.010 0.000 1.343 145 M CA 0.178 55.503 55.300 0.041 0.000 1.115 145 M CB 1.181 33.814 32.600 0.055 0.000 1.657 145 M HN 0.729 nan 8.290 nan 0.000 0.471 146 V N 2.647 122.425 119.914 -0.226 0.000 2.581 146 V HA 0.393 4.511 4.120 -0.003 0.000 0.240 146 V C 1.157 177.287 176.094 0.061 0.000 1.054 146 V CA 1.220 63.337 62.300 -0.306 0.000 1.076 146 V CB -0.073 31.331 31.823 -0.699 0.000 0.748 146 V HN 1.092 nan 8.190 nan 0.000 0.474 147 G N 0.071 108.870 108.800 -0.002 0.000 2.384 147 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.204 147 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.204 147 G C -0.502 174.392 174.900 -0.011 0.000 1.237 147 G CA -0.208 44.884 45.100 -0.012 0.000 1.060 147 G HN 0.396 nan 8.290 nan 0.000 0.514 148 S N -0.453 115.157 115.700 -0.151 0.000 2.509 148 S HA 0.811 5.279 4.470 -0.003 0.000 0.297 148 S C -1.273 173.088 174.600 -0.398 0.000 1.118 148 S CA -0.310 57.814 58.200 -0.126 0.000 1.074 148 S CB 1.569 64.717 63.200 -0.087 0.000 1.038 148 S HN 0.611 nan 8.310 nan 0.000 0.498 149 Y N -0.041 120.212 120.300 -0.079 0.000 2.492 149 Y HA 0.581 5.130 4.550 -0.003 0.000 0.346 149 Y C 0.650 176.532 175.900 -0.031 0.000 0.997 149 Y CA -0.784 57.220 58.100 -0.161 0.000 1.025 149 Y CB 1.836 40.074 38.460 -0.370 0.000 1.263 149 Y HN 0.837 nan 8.280 nan 0.000 0.454 150 G N 2.476 111.377 108.800 0.168 0.000 2.504 150 G HA2 0.533 4.491 3.960 -0.003 0.000 0.288 150 G HA3 0.533 4.491 3.960 -0.003 0.000 0.288 150 G C -2.826 172.252 174.900 0.297 0.000 1.182 150 G CA -1.729 43.486 45.100 0.191 0.000 0.894 150 G HN 0.310 nan 8.290 nan 0.000 0.521 151 P HA 0.271 nan 4.420 nan 0.000 0.275 151 P C -0.555 176.840 177.300 0.157 0.000 1.227 151 P CA -0.055 63.164 63.100 0.198 0.000 0.781 151 P CB 1.133 32.907 31.700 0.124 0.000 0.906 152 R N 0.426 120.988 120.500 0.103 0.000 2.728 152 R HA 0.663 5.002 4.340 -0.003 0.000 0.274 152 R C 0.304 176.571 176.300 -0.055 0.000 1.030 152 R CA -0.912 55.190 56.100 0.004 0.000 0.876 152 R CB 0.088 30.359 30.300 -0.047 0.000 1.259 152 R HN 0.169 nan 8.270 nan 0.000 0.468 153 A N 0.256 123.034 122.820 -0.071 0.000 1.969 153 A HA -0.061 4.258 4.320 -0.003 0.000 0.218 153 A C 0.650 178.148 177.584 -0.142 0.000 1.169 153 A CA 1.118 53.105 52.037 -0.083 0.000 0.635 153 A CB -0.410 18.551 19.000 -0.064 0.000 0.810 153 A HN 0.645 nan 8.150 nan 0.000 0.445 154 E N 0.750 120.824 120.200 -0.209 0.000 2.313 154 E HA 0.180 4.529 4.350 -0.003 0.000 0.276 154 E C -0.461 175.874 176.600 -0.442 0.000 1.031 154 E CA -0.346 55.889 56.400 -0.276 0.000 0.857 154 E CB 0.497 30.041 29.700 -0.259 0.000 1.040 154 E HN 0.488 nan 8.360 nan 0.000 0.408 155 E N 2.641 122.625 120.200 -0.360 0.000 2.413 155 E HA -0.013 4.335 4.350 -0.003 0.000 0.263 155 E C -1.075 175.187 176.600 -0.563 0.000 1.015 155 E CA 0.097 56.255 56.400 -0.403 0.000 0.916 155 E CB 0.470 30.010 29.700 -0.268 0.000 0.947 155 E HN 0.311 nan 8.360 nan 0.000 0.440 156 Y N 1.794 121.742 120.300 -0.588 0.000 2.403 156 Y HA 0.317 4.865 4.550 -0.003 0.000 0.323 156 Y C 0.139 175.645 175.900 -0.658 0.000 1.226 156 Y CA -0.439 57.233 58.100 -0.713 0.000 1.235 156 Y CB 1.369 39.037 38.460 -1.319 0.000 1.248 156 Y HN 0.448 nan 8.280 nan 0.000 0.489 157 E N 1.447 121.571 120.200 -0.126 0.000 2.256 157 E HA 0.309 4.657 4.350 -0.003 0.000 0.268 157 E C -1.896 174.843 176.600 0.233 0.000 0.877 157 E CA -0.792 55.610 56.400 0.004 0.000 0.757 157 E CB 2.146 31.830 29.700 -0.026 0.000 1.183 157 E HN 0.404 nan 8.360 nan 0.000 0.418 158 F N 3.928 123.999 119.950 0.201 0.000 2.458 158 F HA 0.510 5.035 4.527 -0.003 0.000 0.336 158 F C -1.620 174.226 175.800 0.076 0.000 1.114 158 F CA -0.725 57.408 58.000 0.222 0.000 0.987 158 F CB 0.642 39.852 39.000 0.351 0.000 1.130 158 F HN 0.311 nan 8.300 nan 0.000 0.458 159 L N 5.571 126.317 121.223 -0.795 0.000 2.322 159 L HA 0.438 4.776 4.340 -0.003 0.000 0.281 159 L C 0.253 176.459 176.870 -1.107 0.000 1.014 159 L CA -0.934 53.481 54.840 -0.708 0.000 0.815 159 L CB 2.111 43.953 42.059 -0.361 0.000 1.247 159 L HN 0.788 nan 8.230 nan 0.000 0.421 160 T N 0.423 114.494 114.554 -0.805 0.000 2.813 160 T HA 0.335 4.683 4.350 -0.003 0.000 0.297 160 T C -2.259 172.187 174.700 -0.423 0.000 1.036 160 T CA -1.308 60.361 62.100 -0.719 0.000 1.044 160 T CB 0.689 69.190 68.868 -0.611 0.000 0.993 160 T HN 0.329 nan 8.240 nan 0.000 0.535 161 P HA 0.192 nan 4.420 nan 0.000 0.273 161 P C -0.201 177.002 177.300 -0.162 0.000 1.250 161 P CA -0.593 62.416 63.100 -0.151 0.000 0.793 161 P CB 0.306 31.984 31.700 -0.036 0.000 1.011 162 V N 1.524 121.354 119.914 -0.140 0.000 2.617 162 V HA 0.002 4.120 4.120 -0.003 0.000 0.304 162 V C 1.032 176.986 176.094 -0.234 0.000 1.040 162 V CA 0.810 63.002 62.300 -0.179 0.000 1.149 162 V CB -0.677 31.076 31.823 -0.118 0.000 0.914 162 V HN 0.502 nan 8.190 nan 0.000 0.487 163 E N 3.049 122.971 120.200 -0.463 0.000 2.249 163 E HA 0.535 4.884 4.350 -0.003 0.000 0.263 163 E C -0.664 175.643 176.600 -0.488 0.000 0.950 163 E CA -0.718 55.360 56.400 -0.536 0.000 0.827 163 E CB 2.507 31.682 29.700 -0.874 0.000 1.220 163 E HN 0.763 nan 8.360 nan 0.000 0.411 164 E N 0.131 120.204 120.200 -0.211 0.000 2.210 164 E HA 0.537 4.885 4.350 -0.003 0.000 0.266 164 E C -1.170 175.518 176.600 0.147 0.000 0.883 164 E CA -0.745 55.647 56.400 -0.014 0.000 0.761 164 E CB 1.663 31.360 29.700 -0.004 0.000 1.156 164 E HN 0.538 nan 8.360 nan 0.000 0.412 165 A N 5.427 128.415 122.820 0.280 0.000 2.477 165 A HA 0.312 4.630 4.320 -0.003 0.000 0.246 165 A C -2.157 175.463 177.584 0.060 0.000 1.078 165 A CA -0.977 51.169 52.037 0.182 0.000 0.770 165 A CB -0.128 18.917 19.000 0.076 0.000 1.011 165 A HN 0.446 nan 8.150 nan 0.000 0.494 166 P HA 0.330 nan 4.420 nan 0.000 0.274 166 P C -0.874 176.432 177.300 0.011 0.000 1.246 166 P CA -0.168 62.942 63.100 0.017 0.000 0.795 166 P CB 0.761 32.473 31.700 0.021 0.000 1.006 167 K N -0.716 119.691 120.400 0.012 0.000 2.409 167 K HA 0.828 5.146 4.320 -0.003 0.000 0.252 167 K C -0.100 176.507 176.600 0.012 0.000 1.036 167 K CA -0.897 55.392 56.287 0.004 0.000 0.871 167 K CB 0.991 33.487 32.500 -0.006 0.000 1.374 167 K HN 0.749 nan 8.250 nan 0.000 0.459 168 G N 0.211 109.015 108.800 0.007 0.000 2.661 168 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.685 168 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.685 168 G C 0.423 175.331 174.900 0.015 0.000 1.298 168 G CA -0.158 44.947 45.100 0.010 0.000 0.855 168 G HN 0.917 nan 8.290 nan 0.000 0.560 169 M N -0.563 119.044 119.600 0.012 0.000 2.229 169 M HA 0.142 4.620 4.480 -0.003 0.000 0.264 169 M C 2.368 178.679 176.300 0.018 0.000 1.063 169 M CA 1.940 57.247 55.300 0.012 0.000 1.114 169 M CB -0.462 32.142 32.600 0.007 0.000 1.387 169 M HN 0.445 nan 8.290 nan 0.000 0.420 170 L N 1.160 122.396 121.223 0.022 0.000 2.083 170 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 170 L C 3.014 179.918 176.870 0.056 0.000 1.083 170 L CA 1.252 56.110 54.840 0.029 0.000 0.752 170 L CB -0.868 41.208 42.059 0.029 0.000 0.899 170 L HN 0.492 nan 8.230 nan 0.000 0.433 171 A N -0.576 122.289 122.820 0.075 0.000 2.021 171 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 171 A C 1.292 178.986 177.584 0.183 0.000 1.163 171 A CA 0.091 52.212 52.037 0.140 0.000 0.676 171 A CB -0.167 18.889 19.000 0.093 0.000 0.818 171 A HN 0.209 nan 8.150 nan 0.000 0.453 172 R N -0.435 120.122 120.500 0.096 0.000 2.623 172 R HA 0.417 4.755 4.340 -0.003 0.000 0.271 172 R C 0.643 176.980 176.300 0.061 0.000 1.043 172 R CA 1.068 57.217 56.100 0.081 0.000 1.083 172 R CB 0.184 30.503 30.300 0.031 0.000 0.974 172 R HN 0.635 nan 8.270 nan 0.000 0.436 173 G N 0.372 109.215 108.800 0.072 0.000 2.331 173 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.402 173 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.402 173 G C -1.224 173.668 174.900 -0.013 0.000 1.275 173 G CA -0.617 44.475 45.100 -0.013 0.000 1.003 173 G HN 0.536 nan 8.290 nan 0.000 0.500 174 S N -0.770 114.854 115.700 -0.128 0.000 2.525 174 S HA 0.785 5.253 4.470 -0.003 0.000 0.278 174 S C -0.951 173.470 174.600 -0.299 0.000 1.234 174 S CA -0.388 57.764 58.200 -0.080 0.000 1.058 174 S CB 0.387 63.555 63.200 -0.054 0.000 0.983 174 S HN 0.614 nan 8.310 nan 0.000 0.495 175 Y N 1.364 121.651 120.300 -0.021 0.000 2.499 175 Y HA 0.480 5.030 4.550 -0.001 0.000 0.347 175 Y C 0.377 176.235 175.900 -0.070 0.000 0.987 175 Y CA -0.763 57.316 58.100 -0.035 0.000 1.044 175 Y CB 2.153 40.580 38.460 -0.055 0.000 1.245 175 Y HN 0.504 nan 8.280 nan 0.000 0.461 176 S N 3.010 118.763 115.700 0.087 0.000 2.472 176 S HA 0.702 5.170 4.470 -0.003 0.000 0.303 176 S C -0.937 173.651 174.600 -0.020 0.000 1.099 176 S CA -0.559 57.638 58.200 -0.005 0.000 1.077 176 S CB 0.699 63.896 63.200 -0.004 0.000 1.031 176 S HN 0.393 nan 8.310 nan 0.000 0.487 177 I N 2.827 123.211 120.570 -0.311 0.000 2.433 177 I HA 0.376 4.544 4.170 -0.003 0.000 0.292 177 I C -0.053 175.924 176.117 -0.233 0.000 1.001 177 I CA -0.367 60.690 61.300 -0.404 0.000 1.119 177 I CB 1.399 38.762 38.000 -1.062 0.000 1.289 177 I HN 0.297 nan 8.210 nan 0.000 0.438 178 K N 4.669 125.073 120.400 0.007 0.000 2.293 178 K HA 0.553 4.871 4.320 -0.003 0.000 0.267 178 K C -0.815 175.749 176.600 -0.059 0.000 1.010 178 K CA -0.429 55.861 56.287 0.006 0.000 0.875 178 K CB 1.637 34.191 32.500 0.090 0.000 1.106 178 K HN 0.540 nan 8.250 nan 0.000 0.450 179 S N 2.695 118.242 115.700 -0.256 0.000 2.525 179 S HA 0.491 4.959 4.470 -0.003 0.000 0.290 179 S C -0.396 173.883 174.600 -0.534 0.000 1.152 179 S CA -0.837 57.084 58.200 -0.465 0.000 1.072 179 S CB 1.158 63.858 63.200 -0.833 0.000 1.027 179 S HN 0.454 nan 8.310 nan 0.000 0.500 180 R N 1.251 121.606 120.500 -0.242 0.000 2.621 180 R HA 0.432 4.770 4.340 -0.003 0.000 0.284 180 R C -1.712 174.767 176.300 0.297 0.000 0.998 180 R CA -0.505 55.607 56.100 0.020 0.000 0.895 180 R CB 1.732 32.047 30.300 0.025 0.000 1.195 180 R HN 0.543 nan 8.270 nan 0.000 0.450 181 F N 1.465 121.596 119.950 0.301 0.000 2.411 181 F HA 0.442 4.967 4.527 -0.003 0.000 0.352 181 F C 0.202 176.141 175.800 0.231 0.000 1.123 181 F CA 0.081 58.269 58.000 0.313 0.000 1.044 181 F CB 1.898 41.127 39.000 0.381 0.000 1.135 181 F HN 0.439 nan 8.300 nan 0.000 0.461 182 T N 2.865 117.411 114.554 -0.013 0.000 2.654 182 T HA 0.519 4.868 4.350 -0.003 0.000 0.289 182 T C -1.589 173.086 174.700 -0.042 0.000 1.062 182 T CA -0.450 61.652 62.100 0.003 0.000 1.041 182 T CB 1.355 70.198 68.868 -0.042 0.000 1.417 182 T HN 0.671 nan 8.240 nan 0.000 0.510 183 D N -0.872 119.504 120.400 -0.040 0.000 2.798 183 D HA 0.338 4.976 4.640 -0.003 0.000 0.308 183 D C 0.262 176.538 176.300 -0.041 0.000 1.187 183 D CA -0.445 53.542 54.000 -0.022 0.000 1.033 183 D CB -0.026 40.834 40.800 0.101 0.000 1.445 183 D HN 0.506 nan 8.370 nan 0.000 0.550 184 D N -1.143 119.242 120.400 -0.026 0.000 2.317 184 D HA -0.094 4.544 4.640 -0.003 0.000 0.211 184 D C 0.603 176.890 176.300 -0.022 0.000 0.966 184 D CA 0.488 54.472 54.000 -0.027 0.000 0.876 184 D CB -0.327 40.460 40.800 -0.022 0.000 0.927 184 D HN 0.248 nan 8.370 nan 0.000 0.519 185 D N 0.370 120.760 120.400 -0.016 0.000 2.371 185 D HA -0.029 4.610 4.640 -0.003 0.000 0.221 185 D C 0.605 176.881 176.300 -0.040 0.000 0.986 185 D CA 0.421 54.410 54.000 -0.020 0.000 0.899 185 D CB -0.026 40.770 40.800 -0.007 0.000 0.902 185 D HN 0.123 nan 8.370 nan 0.000 0.530 186 K N -1.517 118.850 120.400 -0.055 0.000 3.423 186 K HA -0.127 4.191 4.320 -0.003 0.000 0.306 186 K C -0.584 175.954 176.600 -0.102 0.000 1.331 186 K CA 0.641 56.889 56.287 -0.065 0.000 0.905 186 K CB -1.842 30.633 32.500 -0.043 0.000 1.332 186 K HN 0.070 nan 8.250 nan 0.000 0.473 187 T N 1.417 115.866 114.554 -0.176 0.000 2.867 187 T HA -0.025 4.323 4.350 -0.003 0.000 0.297 187 T C 0.097 174.606 174.700 -0.318 0.000 0.989 187 T CA -0.009 61.911 62.100 -0.299 0.000 1.159 187 T CB 0.634 69.168 68.868 -0.557 0.000 0.928 187 T HN 0.109 nan 8.240 nan 0.000 0.538 188 D N 2.086 122.389 120.400 -0.162 0.000 2.545 188 D HA 0.009 4.647 4.640 -0.003 0.000 0.227 188 D C 1.282 177.592 176.300 0.017 0.000 1.150 188 D CA -0.085 53.891 54.000 -0.040 0.000 1.046 188 D CB -0.033 40.780 40.800 0.021 0.000 1.098 188 D HN 0.517 nan 8.370 nan 0.000 0.502 189 H N 1.629 120.805 119.070 0.175 0.000 2.267 189 H HA 0.009 4.563 4.556 -0.003 0.000 0.297 189 H C 0.477 175.949 175.328 0.239 0.000 1.080 189 H CA 0.879 57.053 56.048 0.210 0.000 1.278 189 H CB 0.212 30.143 29.762 0.282 0.000 1.365 189 H HN 0.295 nan 8.280 nan 0.000 0.489 190 L N -0.482 121.029 121.223 0.479 0.000 2.506 190 L HA 0.344 4.682 4.340 -0.003 0.000 0.257 190 L C -1.048 176.190 176.870 0.613 0.000 0.964 190 L CA -0.330 54.797 54.840 0.478 0.000 0.836 190 L CB 2.406 44.709 42.059 0.408 0.000 1.384 190 L HN -0.103 nan 8.230 nan 0.000 0.410 191 S N 2.376 118.386 115.700 0.516 0.000 2.513 191 S HA 0.878 5.346 4.470 -0.003 0.000 0.299 191 S C -1.702 173.245 174.600 0.579 0.000 1.087 191 S CA -0.425 58.010 58.200 0.392 0.000 1.012 191 S CB 1.368 64.680 63.200 0.188 0.000 1.044 191 S HN 0.671 nan 8.310 nan 0.000 0.485 192 W N 1.083 122.538 121.300 0.257 0.000 3.066 192 W HA 0.770 5.428 4.660 -0.003 0.000 0.330 192 W C -1.535 175.205 176.519 0.368 0.000 1.253 192 W CA -0.764 56.756 57.345 0.292 0.000 1.187 192 W CB 0.672 30.316 29.460 0.306 0.000 1.434 192 W HN 0.643 nan 8.180 nan 0.000 0.572 193 E N 2.359 122.858 120.200 0.498 0.000 2.293 193 E HA 0.613 4.961 4.350 -0.003 0.000 0.270 193 E C -1.006 175.925 176.600 0.552 0.000 0.879 193 E CA -0.750 55.855 56.400 0.341 0.000 0.756 193 E CB 1.903 31.705 29.700 0.169 0.000 1.208 193 E HN 0.631 nan 8.360 nan 0.000 0.428 194 W N 2.065 123.482 121.300 0.194 0.000 2.988 194 W HA 0.544 5.203 4.660 -0.002 0.000 0.355 194 W C -1.566 175.019 176.519 0.109 0.000 1.233 194 W CA -0.850 56.595 57.345 0.167 0.000 1.176 194 W CB 0.342 29.908 29.460 0.176 0.000 1.477 194 W HN 0.337 nan 8.180 nan 0.000 0.582 195 N N 1.192 120.010 118.700 0.197 0.000 2.240 195 N HA 0.634 5.372 4.740 -0.003 0.000 0.302 195 N C -1.855 173.727 175.510 0.121 0.000 1.106 195 N CA -0.566 52.509 53.050 0.041 0.000 0.778 195 N CB 2.834 41.353 38.487 0.053 0.000 1.431 195 N HN 0.398 nan 8.380 nan 0.000 0.479 196 L N 0.844 122.126 121.223 0.098 0.000 2.386 196 L HA 0.554 4.892 4.340 -0.003 0.000 0.271 196 L C -0.734 176.259 176.870 0.204 0.000 0.993 196 L CA -0.171 54.784 54.840 0.193 0.000 0.819 196 L CB 1.920 44.040 42.059 0.102 0.000 1.294 196 L HN 0.470 nan 8.230 nan 0.000 0.414 197 T N 5.961 120.625 114.554 0.184 0.000 2.786 197 T HA 0.565 4.913 4.350 -0.003 0.000 0.283 197 T C -0.299 174.471 174.700 0.117 0.000 0.992 197 T CA -0.316 61.879 62.100 0.160 0.000 0.954 197 T CB 0.807 69.744 68.868 0.115 0.000 0.934 197 T HN 0.280 nan 8.240 nan 0.000 0.440 198 I N 4.216 124.872 120.570 0.143 0.000 2.342 198 I HA 0.436 4.605 4.170 -0.003 0.000 0.291 198 I C 0.522 176.650 176.117 0.018 0.000 1.010 198 I CA -0.427 60.902 61.300 0.048 0.000 1.308 198 I CB 0.728 38.775 38.000 0.078 0.000 1.400 198 I HN 0.524 nan 8.210 nan 0.000 0.488 199 K N 4.261 124.625 120.400 -0.060 0.000 2.433 199 K HA 0.378 4.696 4.320 -0.003 0.000 0.252 199 K C 0.464 176.997 176.600 -0.112 0.000 1.015 199 K CA -0.912 55.338 56.287 -0.061 0.000 0.860 199 K CB 2.357 34.830 32.500 -0.046 0.000 1.359 199 K HN 0.226 nan 8.250 nan 0.000 0.452 200 K N 0.369 120.722 120.400 -0.078 0.000 2.148 200 K HA -0.053 4.265 4.320 -0.003 0.000 0.204 200 K C -0.201 176.323 176.600 -0.127 0.000 1.050 200 K CA 1.615 57.853 56.287 -0.082 0.000 0.942 200 K CB 0.299 32.776 32.500 -0.039 0.000 0.724 200 K HN 0.416 nan 8.250 nan 0.000 0.446 201 D N -2.772 117.550 120.400 -0.129 0.000 2.610 201 D HA 0.138 4.776 4.640 -0.003 0.000 0.271 201 D C -0.803 175.424 176.300 -0.122 0.000 1.174 201 D CA -0.591 53.324 54.000 -0.141 0.000 0.949 201 D CB 0.440 41.239 40.800 -0.001 0.000 1.430 201 D HN -0.046 nan 8.370 nan 0.000 0.467 202 W N 0.000 121.319 121.300 0.031 0.000 2.388 202 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 202 W CA 0.000 57.365 57.345 0.033 0.000 1.226 202 W CB 0.000 29.476 29.460 0.027 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535