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 2rh3_1_A DATA FIRST_RESID 82 DATA SEQUENCE IQVFLSARPP APEVSKIYDN LILQYSPSKS LQMILRRALG DFENMLADGS DATA SEQUENCE FRAAPKSYPI PHTAFEKSII VQTSRMFPVS LIEAARNHFD PLGLETARAF DATA SEQUENCE GHKLATAALA CFFAREKATN S 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 82 I HA 0.000 nan 4.170 nan 0.000 0.288 82 I C 0.000 176.158 176.117 0.068 0.000 1.063 82 I CA 0.000 61.340 61.300 0.066 0.000 1.566 82 I CB 0.000 38.046 38.000 0.077 0.000 1.214 83 Q N 2.224 122.031 119.800 0.011 0.000 2.295 83 Q HA 0.586 4.926 4.340 0.001 0.000 0.259 83 Q C -1.536 174.411 176.000 -0.090 0.000 0.976 83 Q CA -0.547 55.194 55.803 -0.104 0.000 0.923 83 Q CB 1.433 30.040 28.738 -0.220 0.000 1.185 83 Q HN 0.581 nan 8.270 nan 0.000 0.410 84 V N 5.656 125.555 119.914 -0.024 0.000 2.417 84 V HA 0.363 4.483 4.120 0.001 0.000 0.291 84 V C -0.585 175.443 176.094 -0.110 0.000 1.024 84 V CA -0.573 61.777 62.300 0.083 0.000 0.861 84 V CB 0.970 32.958 31.823 0.274 0.000 0.985 84 V HN 0.641 nan 8.190 nan 0.000 0.436 85 F N 5.378 125.402 119.950 0.123 0.000 2.396 85 F HA 0.662 5.189 4.527 0.000 0.000 0.343 85 F C 0.164 175.987 175.800 0.039 0.000 1.104 85 F CA -0.270 57.775 58.000 0.074 0.000 1.161 85 F CB 0.981 40.017 39.000 0.060 0.000 1.146 85 F HN 0.203 nan 8.300 nan 0.000 0.522 86 L N 2.353 123.675 121.223 0.166 0.000 2.371 86 L HA 0.781 5.121 4.340 0.001 0.000 0.262 86 L C -0.654 176.256 176.870 0.065 0.000 1.006 86 L CA -0.712 54.158 54.840 0.050 0.000 0.818 86 L CB 2.477 44.537 42.059 0.001 0.000 1.354 86 L HN 0.660 nan 8.230 nan 0.000 0.415 87 S N 0.471 116.196 115.700 0.043 0.000 2.537 87 S HA 0.971 5.441 4.470 0.001 0.000 0.270 87 S C -1.125 173.540 174.600 0.108 0.000 1.142 87 S CA -0.480 57.776 58.200 0.094 0.000 0.870 87 S CB 2.266 65.545 63.200 0.131 0.000 1.112 87 S HN 1.054 nan 8.310 nan 0.000 0.466 88 A N 1.800 124.682 122.820 0.102 0.000 2.612 88 A HA 0.836 5.157 4.320 0.001 0.000 0.293 88 A C -1.125 176.533 177.584 0.124 0.000 1.075 88 A CA -1.038 51.053 52.037 0.090 0.000 0.680 88 A CB 1.387 20.398 19.000 0.019 0.000 1.279 88 A HN 0.833 nan 8.150 nan 0.000 0.411 89 R N 0.750 121.345 120.500 0.158 0.000 2.474 89 R HA 0.533 4.874 4.340 0.001 0.000 0.295 89 R C -2.669 173.710 176.300 0.132 0.000 0.980 89 R CA -1.722 54.448 56.100 0.117 0.000 0.934 89 R CB 1.148 31.495 30.300 0.079 0.000 1.101 89 R HN 0.422 nan 8.270 nan 0.000 0.469 90 P HA 0.017 nan 4.420 nan 0.000 0.267 90 P C -2.346 174.871 177.300 -0.139 0.000 1.200 90 P CA -0.889 62.094 63.100 -0.194 0.000 0.772 90 P CB 0.146 31.766 31.700 -0.134 0.000 0.855 91 P HA 0.117 nan 4.420 nan 0.000 0.274 91 P C -0.618 176.588 177.300 -0.156 0.000 1.246 91 P CA -0.244 62.730 63.100 -0.210 0.000 0.795 91 P CB 0.486 31.756 31.700 -0.716 0.000 1.006 92 A N 2.620 125.408 122.820 -0.053 0.000 2.466 92 A HA 0.345 4.665 4.320 0.001 0.000 0.238 92 A C -2.039 175.533 177.584 -0.020 0.000 1.074 92 A CA -1.024 51.001 52.037 -0.020 0.000 0.774 92 A CB -1.715 17.291 19.000 0.010 0.000 1.015 92 A HN 0.420 nan 8.150 nan 0.000 0.498 93 P HA 0.094 nan 4.420 nan 0.000 0.266 93 P C 0.088 177.385 177.300 -0.005 0.000 1.193 93 P CA 0.532 63.646 63.100 0.023 0.000 0.770 93 P CB 0.322 32.033 31.700 0.017 0.000 0.836 94 E N -0.890 119.304 120.200 -0.010 0.000 3.916 94 E HA -0.179 4.172 4.350 0.001 0.000 0.331 94 E C 1.145 177.717 176.600 -0.047 0.000 0.729 94 E CA 0.777 57.165 56.400 -0.020 0.000 1.222 94 E CB -2.169 27.526 29.700 -0.008 0.000 1.633 94 E HN 0.214 nan 8.360 nan 0.000 0.437 95 V N 0.291 120.145 119.914 -0.100 0.000 2.427 95 V HA -0.059 4.062 4.120 0.001 0.000 0.248 95 V C 1.200 177.140 176.094 -0.256 0.000 1.051 95 V CA 1.851 64.042 62.300 -0.182 0.000 1.048 95 V CB 0.105 31.754 31.823 -0.290 0.000 0.666 95 V HN 0.256 nan 8.190 nan 0.000 0.456 96 S N -1.283 114.260 115.700 -0.261 0.000 2.779 96 S HA 0.342 4.813 4.470 0.001 0.000 0.293 96 S C 0.547 175.156 174.600 0.014 0.000 1.150 96 S CA -0.779 57.324 58.200 -0.161 0.000 1.057 96 S CB 1.309 64.272 63.200 -0.395 0.000 1.021 96 S HN 0.302 nan 8.310 nan 0.000 0.485 97 K N 3.465 123.892 120.400 0.046 0.000 2.097 97 K HA -0.006 4.315 4.320 0.001 0.000 0.206 97 K C 1.535 178.187 176.600 0.087 0.000 1.049 97 K CA 1.493 57.812 56.287 0.053 0.000 0.933 97 K CB -0.149 32.376 32.500 0.041 0.000 0.717 97 K HN 0.660 nan 8.250 nan 0.000 0.442 98 I N 0.008 120.672 120.570 0.156 0.000 2.179 98 I HA -0.318 3.853 4.170 0.001 0.000 0.242 98 I C 2.371 178.589 176.117 0.169 0.000 1.088 98 I CA 1.318 62.735 61.300 0.194 0.000 1.357 98 I CB -0.267 37.934 38.000 0.334 0.000 1.051 98 I HN 0.146 nan 8.210 nan 0.000 0.409 99 Y N 1.987 122.331 120.300 0.073 0.000 2.145 99 Y HA -0.294 4.256 4.550 0.001 0.000 0.286 99 Y C 2.171 178.077 175.900 0.010 0.000 1.145 99 Y CA 1.787 59.902 58.100 0.025 0.000 1.148 99 Y CB -0.354 38.075 38.460 -0.051 0.000 0.981 99 Y HN 0.193 nan 8.280 nan 0.000 0.507 100 D N -0.178 120.217 120.400 -0.009 0.000 2.149 100 D HA -0.200 4.441 4.640 0.001 0.000 0.198 100 D C 1.806 178.038 176.300 -0.112 0.000 0.990 100 D CA 1.604 55.552 54.000 -0.086 0.000 0.839 100 D CB -0.505 40.296 40.800 0.001 0.000 0.948 100 D HN 0.424 nan 8.370 nan 0.000 0.460 101 N N -0.029 118.638 118.700 -0.054 0.000 2.216 101 N HA -0.026 4.715 4.740 0.001 0.000 0.183 101 N C 1.824 177.310 175.510 -0.040 0.000 1.017 101 N CA 0.444 53.473 53.050 -0.035 0.000 0.861 101 N CB -0.125 38.368 38.487 0.009 0.000 0.986 101 N HN 0.081 nan 8.380 nan 0.000 0.428 102 L N 0.815 122.013 121.223 -0.041 0.000 2.042 102 L HA -0.129 4.212 4.340 0.001 0.000 0.210 102 L C 2.032 178.895 176.870 -0.011 0.000 1.076 102 L CA 1.079 55.947 54.840 0.048 0.000 0.749 102 L CB -0.642 41.436 42.059 0.032 0.000 0.893 102 L HN 0.373 nan 8.230 nan 0.000 0.432 103 I N -3.086 117.348 120.570 -0.227 0.000 3.176 103 I HA -0.166 4.005 4.170 0.001 0.000 0.275 103 I C 1.993 178.038 176.117 -0.119 0.000 1.298 103 I CA 0.794 61.969 61.300 -0.207 0.000 1.445 103 I CB -0.315 37.469 38.000 -0.361 0.000 1.075 103 I HN 0.170 nan 8.210 nan 0.000 0.482 104 L N 1.281 122.440 121.223 -0.106 0.000 2.201 104 L HA -0.142 4.198 4.340 0.001 0.000 0.212 104 L C 2.596 179.394 176.870 -0.121 0.000 1.105 104 L CA 1.511 56.294 54.840 -0.093 0.000 0.775 104 L CB -0.449 41.563 42.059 -0.079 0.000 0.913 104 L HN 0.578 nan 8.230 nan 0.000 0.440 105 Q N -2.264 117.433 119.800 -0.172 0.000 2.288 105 Q HA 0.129 4.470 4.340 0.001 0.000 0.256 105 Q C -0.216 175.531 176.000 -0.422 0.000 0.835 105 Q CA -0.183 55.419 55.803 -0.335 0.000 0.958 105 Q CB 0.453 28.894 28.738 -0.495 0.000 1.125 105 Q HN 0.258 nan 8.270 nan 0.000 0.513 106 Y N 1.713 121.977 120.300 -0.061 0.000 2.598 106 Y HA 0.439 4.989 4.550 -0.000 0.000 0.340 106 Y C 0.425 176.294 175.900 -0.052 0.000 1.038 106 Y CA -1.114 56.957 58.100 -0.048 0.000 1.100 106 Y CB 1.595 40.028 38.460 -0.044 0.000 1.281 106 Y HN 0.069 nan 8.280 nan 0.000 0.488 107 S N 0.701 116.491 115.700 0.150 0.000 2.576 107 S HA 0.091 4.562 4.470 0.001 0.000 0.272 107 S C -2.113 172.535 174.600 0.080 0.000 1.352 107 S CA -0.799 57.452 58.200 0.084 0.000 1.021 107 S CB 0.935 64.180 63.200 0.075 0.000 0.887 107 S HN 0.464 nan 8.310 nan 0.000 0.542 108 P HA -0.073 nan 4.420 nan 0.000 0.216 108 P C 1.492 178.904 177.300 0.186 0.000 1.150 108 P CA 1.424 64.627 63.100 0.173 0.000 0.843 108 P CB -0.119 31.703 31.700 0.202 0.000 0.787 109 S N -0.506 115.262 115.700 0.113 0.000 2.355 109 S HA -0.154 4.317 4.470 0.001 0.000 0.222 109 S C 1.922 176.553 174.600 0.052 0.000 1.031 109 S CA 1.456 59.704 58.200 0.081 0.000 0.993 109 S CB -0.659 62.575 63.200 0.057 0.000 0.859 109 S HN 0.096 nan 8.310 nan 0.000 0.453 110 K N 2.091 122.513 120.400 0.037 0.000 2.057 110 K HA 0.060 4.380 4.320 0.001 0.000 0.207 110 K C 2.139 178.692 176.600 -0.079 0.000 1.049 110 K CA 1.626 57.898 56.287 -0.025 0.000 0.931 110 K CB -0.863 31.631 32.500 -0.009 0.000 0.714 110 K HN 0.208 nan 8.250 nan 0.000 0.440 111 S N 0.615 116.307 115.700 -0.012 0.000 2.356 111 S HA -0.127 4.344 4.470 0.001 0.000 0.223 111 S C 1.690 176.334 174.600 0.074 0.000 1.032 111 S CA 1.283 59.475 58.200 -0.013 0.000 1.005 111 S CB -0.403 62.782 63.200 -0.025 0.000 0.867 111 S HN 0.278 nan 8.310 nan 0.000 0.449 112 L N 1.881 123.204 121.223 0.168 0.000 2.093 112 L HA -0.042 4.299 4.340 0.001 0.000 0.208 112 L C 2.375 179.223 176.870 -0.037 0.000 1.085 112 L CA 1.597 56.494 54.840 0.095 0.000 0.755 112 L CB -0.619 41.489 42.059 0.081 0.000 0.904 112 L HN 0.199 nan 8.230 nan 0.000 0.435 113 Q N -1.130 118.645 119.800 -0.041 0.000 2.084 113 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 113 Q C 2.239 178.166 176.000 -0.121 0.000 0.978 113 Q CA 1.923 57.680 55.803 -0.077 0.000 0.844 113 Q CB -0.297 28.405 28.738 -0.060 0.000 0.898 113 Q HN 0.559 nan 8.270 nan 0.000 0.426 114 M N -0.060 119.454 119.600 -0.144 0.000 2.080 114 M HA -0.182 4.298 4.480 0.001 0.000 0.260 114 M C 2.249 178.435 176.300 -0.191 0.000 1.068 114 M CA 1.464 56.660 55.300 -0.173 0.000 1.109 114 M CB -0.366 32.098 32.600 -0.227 0.000 1.342 114 M HN 0.129 nan 8.290 nan 0.000 0.405 115 I N 0.007 120.441 120.570 -0.228 0.000 2.179 115 I HA -0.298 3.873 4.170 0.001 0.000 0.242 115 I C 2.301 178.129 176.117 -0.482 0.000 1.088 115 I CA 1.243 62.273 61.300 -0.449 0.000 1.357 115 I CB -0.418 37.290 38.000 -0.487 0.000 1.051 115 I HN 0.267 nan 8.210 nan 0.000 0.409 116 L N 0.404 121.434 121.223 -0.322 0.000 2.079 116 L HA -0.255 4.085 4.340 0.001 0.000 0.210 116 L C 2.808 179.565 176.870 -0.189 0.000 1.081 116 L CA 1.386 56.071 54.840 -0.260 0.000 0.752 116 L CB -0.494 41.461 42.059 -0.174 0.000 0.896 116 L HN 0.228 nan 8.230 nan 0.000 0.433 117 R N 0.008 120.411 120.500 -0.162 0.000 2.083 117 R HA -0.256 4.085 4.340 0.001 0.000 0.237 117 R C 2.448 178.694 176.300 -0.091 0.000 1.137 117 R CA 1.923 57.952 56.100 -0.119 0.000 0.951 117 R CB -0.117 30.117 30.300 -0.109 0.000 0.851 117 R HN 0.110 nan 8.270 nan 0.000 0.434 118 R N 0.378 120.818 120.500 -0.100 0.000 2.062 118 R HA 0.041 4.381 4.340 0.001 0.000 0.229 118 R C 2.018 178.339 176.300 0.035 0.000 1.128 118 R CA 1.825 57.917 56.100 -0.013 0.000 0.960 118 R CB -0.732 29.594 30.300 0.043 0.000 0.855 118 R HN 0.316 nan 8.270 nan 0.000 0.432 119 A N 0.599 123.376 122.820 -0.072 0.000 1.908 119 A HA -0.116 4.205 4.320 0.001 0.000 0.218 119 A C 2.236 179.853 177.584 0.055 0.000 1.181 119 A CA 1.678 53.715 52.037 -0.000 0.000 0.627 119 A CB -0.684 18.164 19.000 -0.253 0.000 0.818 119 A HN 0.367 nan 8.150 nan 0.000 0.445 120 L N -0.859 120.373 121.223 0.014 0.000 2.156 120 L HA -0.039 4.302 4.340 0.001 0.000 0.208 120 L C 2.775 179.746 176.870 0.168 0.000 1.095 120 L CA 0.788 55.706 54.840 0.130 0.000 0.770 120 L CB -0.636 41.487 42.059 0.106 0.000 0.914 120 L HN 0.477 nan 8.230 nan 0.000 0.439 121 G N -0.199 108.647 108.800 0.076 0.000 2.421 121 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 121 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 121 G C 1.143 176.107 174.900 0.106 0.000 1.171 121 G CA 0.803 45.940 45.100 0.061 0.000 0.775 121 G HN 0.275 nan 8.290 nan 0.000 0.543 122 D N 0.082 120.564 120.400 0.138 0.000 2.117 122 D HA -0.096 4.545 4.640 0.001 0.000 0.197 122 D C 1.992 178.407 176.300 0.192 0.000 0.987 122 D CA 0.547 54.638 54.000 0.152 0.000 0.829 122 D CB -0.369 40.539 40.800 0.179 0.000 0.961 122 D HN 0.269 nan 8.370 nan 0.000 0.460 123 F N 1.697 121.688 119.950 0.068 0.000 2.186 123 F HA -0.068 4.460 4.527 0.001 0.000 0.299 123 F C 2.237 178.068 175.800 0.051 0.000 1.090 123 F CA 1.029 59.069 58.000 0.067 0.000 1.307 123 F CB -0.027 39.007 39.000 0.056 0.000 1.019 123 F HN -0.094 nan 8.300 nan 0.000 0.489 124 E N -0.126 120.181 120.200 0.178 0.000 2.097 124 E HA -0.259 4.092 4.350 0.001 0.000 0.196 124 E C 1.782 178.375 176.600 -0.012 0.000 1.000 124 E CA 1.384 57.847 56.400 0.104 0.000 0.804 124 E CB -0.212 29.583 29.700 0.158 0.000 0.740 124 E HN 0.403 nan 8.360 nan 0.000 0.454 125 N N -0.012 118.689 118.700 0.001 0.000 2.381 125 N HA -0.095 4.646 4.740 0.001 0.000 0.182 125 N C 1.607 177.086 175.510 -0.052 0.000 1.025 125 N CA 0.958 53.999 53.050 -0.014 0.000 0.888 125 N CB -0.045 38.448 38.487 0.009 0.000 0.965 125 N HN 0.252 nan 8.380 nan 0.000 0.438 126 M N -0.169 119.362 119.600 -0.115 0.000 2.388 126 M HA 0.086 4.567 4.480 0.001 0.000 0.265 126 M C 1.770 177.975 176.300 -0.158 0.000 1.088 126 M CA 0.592 55.806 55.300 -0.144 0.000 1.134 126 M CB 0.044 32.509 32.600 -0.225 0.000 1.384 126 M HN 0.006 nan 8.290 nan 0.000 0.447 127 L N -0.104 120.899 121.223 -0.367 0.000 2.056 127 L HA -0.107 4.234 4.340 0.001 0.000 0.207 127 L C 2.847 179.630 176.870 -0.145 0.000 1.078 127 L CA 1.074 55.620 54.840 -0.491 0.000 0.749 127 L CB -0.835 40.903 42.059 -0.534 0.000 0.901 127 L HN 0.288 nan 8.230 nan 0.000 0.433 128 A N 0.662 123.429 122.820 -0.087 0.000 1.978 128 A HA -0.238 4.083 4.320 0.001 0.000 0.220 128 A C 1.659 179.244 177.584 0.001 0.000 1.170 128 A CA 2.158 54.178 52.037 -0.029 0.000 0.636 128 A CB -0.480 18.509 19.000 -0.018 0.000 0.810 128 A HN 0.639 nan 8.150 nan 0.000 0.448 129 D N -3.728 116.679 120.400 0.011 0.000 2.431 129 D HA 0.319 4.960 4.640 0.001 0.000 0.213 129 D C 1.078 177.397 176.300 0.032 0.000 1.130 129 D CA 0.787 54.797 54.000 0.017 0.000 0.834 129 D CB -0.459 40.342 40.800 0.002 0.000 0.985 129 D HN 0.743 nan 8.370 nan 0.000 0.504 130 G N 0.785 109.650 108.800 0.108 0.000 2.184 130 G HA2 -0.396 3.565 3.960 0.001 0.000 0.264 130 G HA3 -0.396 3.565 3.960 0.001 0.000 0.264 130 G C 1.285 176.131 174.900 -0.090 0.000 0.975 130 G CA 0.988 46.137 45.100 0.080 0.000 0.642 130 G HN 0.734 nan 8.290 nan 0.000 0.536 131 S N 0.411 116.100 115.700 -0.019 0.000 2.474 131 S HA 0.025 4.496 4.470 0.001 0.000 0.235 131 S C 2.075 176.605 174.600 -0.116 0.000 0.997 131 S CA 1.611 59.765 58.200 -0.077 0.000 0.949 131 S CB -0.707 62.476 63.200 -0.030 0.000 0.766 131 S HN 1.423 nan 8.310 nan 0.000 0.517 132 F N 2.013 121.809 119.950 -0.257 0.000 2.333 132 F HA 0.145 4.673 4.527 0.002 0.000 0.300 132 F C 2.167 177.843 175.800 -0.208 0.000 1.083 132 F CA 0.422 58.244 58.000 -0.297 0.000 1.395 132 F CB -0.506 38.105 39.000 -0.649 0.000 1.056 132 F HN 0.013 nan 8.300 nan 0.000 0.529 133 R N 1.044 120.803 120.500 -1.234 0.000 2.127 133 R HA -0.051 4.290 4.340 0.001 0.000 0.238 133 R C 2.220 178.268 176.300 -0.419 0.000 1.134 133 R CA 1.138 56.553 56.100 -1.143 0.000 0.975 133 R CB -0.624 29.053 30.300 -1.038 0.000 0.865 133 R HN 0.477 nan 8.270 nan 0.000 0.447 134 A N 0.560 123.228 122.820 -0.253 0.000 2.251 134 A HA 0.335 4.656 4.320 0.001 0.000 0.209 134 A C 0.715 178.301 177.584 0.004 0.000 1.187 134 A CA 0.174 52.154 52.037 -0.094 0.000 0.823 134 A CB 0.113 19.066 19.000 -0.079 0.000 0.846 134 A HN 0.283 nan 8.150 nan 0.000 0.486 135 A N 0.681 123.538 122.820 0.061 0.000 2.293 135 A HA 0.646 4.966 4.320 0.001 0.000 0.302 135 A C -2.566 175.134 177.584 0.193 0.000 1.119 135 A CA -1.708 50.430 52.037 0.169 0.000 0.823 135 A CB -0.042 19.148 19.000 0.316 0.000 1.097 135 A HN 0.175 nan 8.150 nan 0.000 0.491 136 P HA 0.066 nan 4.420 nan 0.000 0.266 136 P C 0.272 177.693 177.300 0.202 0.000 1.193 136 P CA 0.037 63.238 63.100 0.168 0.000 0.770 136 P CB 0.519 32.315 31.700 0.160 0.000 0.836 137 K N 0.180 120.688 120.400 0.180 0.000 2.276 137 K HA 0.126 4.447 4.320 0.001 0.000 0.198 137 K C 0.888 177.541 176.600 0.088 0.000 1.052 137 K CA 0.805 57.204 56.287 0.186 0.000 0.984 137 K CB 0.211 32.825 32.500 0.188 0.000 0.836 137 K HN 0.667 nan 8.250 nan 0.000 0.490 138 S N -0.641 115.108 115.700 0.081 0.000 2.752 138 S HA 0.629 5.099 4.470 0.001 0.000 0.284 138 S C -1.242 173.428 174.600 0.117 0.000 1.189 138 S CA -0.987 57.200 58.200 -0.023 0.000 0.835 138 S CB 1.173 64.294 63.200 -0.130 0.000 1.192 138 S HN 0.184 nan 8.310 nan 0.000 0.506 139 Y N -2.661 117.689 120.300 0.083 0.000 2.597 139 Y HA 0.843 5.394 4.550 0.001 0.000 0.340 139 Y C -3.400 172.536 175.900 0.060 0.000 1.097 139 Y CA -2.535 55.629 58.100 0.106 0.000 1.037 139 Y CB -0.433 38.157 38.460 0.218 0.000 1.305 139 Y HN 0.500 nan 8.280 nan 0.000 0.463 140 P HA 0.308 nan 4.420 nan 0.000 0.268 140 P C -0.653 176.717 177.300 0.116 0.000 1.204 140 P CA 0.004 63.174 63.100 0.117 0.000 0.768 140 P CB 0.546 32.309 31.700 0.105 0.000 0.842 141 I N 0.513 121.092 120.570 0.015 0.000 2.750 141 I HA 0.709 4.879 4.170 0.001 0.000 0.308 141 I C -2.635 173.354 176.117 -0.212 0.000 1.016 141 I CA -3.368 57.889 61.300 -0.073 0.000 1.098 141 I CB 1.630 39.553 38.000 -0.129 0.000 1.279 141 I HN 0.083 nan 8.210 nan 0.000 0.454 142 P HA 0.202 nan 4.420 nan 0.000 0.271 142 P C -0.935 176.117 177.300 -0.413 0.000 1.218 142 P CA 0.062 63.061 63.100 -0.168 0.000 0.780 142 P CB 0.262 31.932 31.700 -0.050 0.000 0.901 143 H N 0.006 119.106 119.070 0.049 0.000 2.716 143 H HA 0.261 4.817 4.556 0.002 0.000 0.230 143 H C -0.492 174.870 175.328 0.056 0.000 1.401 143 H CA -0.085 55.988 56.048 0.042 0.000 1.168 143 H CB 0.304 30.085 29.762 0.030 0.000 1.935 143 H HN 0.290 nan 8.280 nan 0.000 0.538 144 T N -0.340 114.293 114.554 0.133 0.000 2.908 144 T HA 0.386 4.737 4.350 0.001 0.000 0.290 144 T C 1.400 176.163 174.700 0.104 0.000 1.034 144 T CA -0.291 61.901 62.100 0.152 0.000 1.010 144 T CB 2.418 71.418 68.868 0.221 0.000 1.068 144 T HN 0.325 nan 8.240 nan 0.000 0.481 145 A N 0.684 123.531 122.820 0.046 0.000 2.121 145 A HA 0.097 4.418 4.320 0.001 0.000 0.218 145 A C 1.376 178.869 177.584 -0.152 0.000 1.154 145 A CA 1.131 53.114 52.037 -0.090 0.000 0.679 145 A CB -0.857 18.026 19.000 -0.195 0.000 0.795 145 A HN 0.754 nan 8.150 nan 0.000 0.458 146 F N 0.515 120.478 119.950 0.021 0.000 2.748 146 F HA 0.091 4.619 4.527 0.001 0.000 0.299 146 F C 0.665 176.477 175.800 0.020 0.000 1.154 146 F CA 0.604 58.615 58.000 0.019 0.000 1.446 146 F CB 0.280 39.291 39.000 0.019 0.000 1.112 146 F HN 0.165 nan 8.300 nan 0.000 0.584 147 E N 0.822 121.117 120.200 0.157 0.000 2.218 147 E HA 0.258 4.609 4.350 0.001 0.000 0.263 147 E C -0.463 176.168 176.600 0.052 0.000 0.879 147 E CA -0.561 55.900 56.400 0.102 0.000 0.762 147 E CB 2.051 31.805 29.700 0.089 0.000 1.166 147 E HN 0.134 nan 8.360 nan 0.000 0.415 148 K N 0.851 121.278 120.400 0.044 0.000 2.098 148 K HA 0.261 4.581 4.320 0.001 0.000 0.244 148 K C 0.317 176.930 176.600 0.022 0.000 1.014 148 K CA -0.538 55.765 56.287 0.026 0.000 0.917 148 K CB 1.210 33.725 32.500 0.024 0.000 1.072 148 K HN 0.262 nan 8.250 nan 0.000 0.477 149 S N 1.333 117.041 115.700 0.012 0.000 2.488 149 S HA 0.221 4.692 4.470 0.001 0.000 0.278 149 S C -0.316 174.294 174.600 0.017 0.000 1.259 149 S CA -0.441 57.764 58.200 0.007 0.000 1.061 149 S CB -0.348 62.853 63.200 0.001 0.000 0.910 149 S HN 0.352 nan 8.310 nan 0.000 0.491 150 I N 6.172 126.756 120.570 0.023 0.000 2.447 150 I HA 0.424 4.594 4.170 0.001 0.000 0.287 150 I C -0.620 175.517 176.117 0.035 0.000 1.023 150 I CA -0.554 60.767 61.300 0.035 0.000 1.083 150 I CB 1.710 39.743 38.000 0.057 0.000 1.245 150 I HN 0.462 nan 8.210 nan 0.000 0.434 151 I N 6.994 127.582 120.570 0.030 0.000 2.362 151 I HA 0.368 4.538 4.170 0.001 0.000 0.289 151 I C -0.127 176.015 176.117 0.042 0.000 0.994 151 I CA -0.727 60.595 61.300 0.037 0.000 1.158 151 I CB 1.784 39.794 38.000 0.016 0.000 1.315 151 I HN 0.141 nan 8.210 nan 0.000 0.451 152 V N 6.522 126.467 119.914 0.052 0.000 2.439 152 V HA 0.328 4.449 4.120 0.001 0.000 0.282 152 V C 0.130 176.253 176.094 0.048 0.000 1.039 152 V CA -0.715 61.612 62.300 0.046 0.000 0.913 152 V CB 1.448 33.296 31.823 0.042 0.000 0.983 152 V HN 0.630 nan 8.190 nan 0.000 0.460 153 Q N 2.439 122.268 119.800 0.048 0.000 2.337 153 Q HA 0.691 5.032 4.340 0.001 0.000 0.266 153 Q C -0.391 175.651 176.000 0.070 0.000 1.023 153 Q CA -0.271 55.571 55.803 0.066 0.000 0.829 153 Q CB 2.524 31.302 28.738 0.067 0.000 1.306 153 Q HN 0.820 nan 8.270 nan 0.000 0.449 154 T N 0.110 114.717 114.554 0.089 0.000 2.792 154 T HA 0.605 4.956 4.350 0.001 0.000 0.303 154 T C -1.356 173.387 174.700 0.072 0.000 1.310 154 T CA -0.354 61.784 62.100 0.063 0.000 1.007 154 T CB 1.593 70.464 68.868 0.006 0.000 1.335 154 T HN 0.685 nan 8.240 nan 0.000 0.504 155 S N 1.488 117.171 115.700 -0.030 0.000 2.632 155 S HA 0.910 5.381 4.470 0.001 0.000 0.289 155 S C -0.952 173.534 174.600 -0.190 0.000 1.115 155 S CA -0.878 57.195 58.200 -0.212 0.000 0.889 155 S CB 2.326 65.175 63.200 -0.585 0.000 1.116 155 S HN 0.918 nan 8.310 nan 0.000 0.486 156 R N 0.546 120.914 120.500 -0.219 0.000 2.634 156 R HA 0.376 4.717 4.340 0.001 0.000 0.263 156 R C -1.459 174.638 176.300 -0.339 0.000 1.060 156 R CA -0.709 55.215 56.100 -0.294 0.000 0.898 156 R CB 1.390 31.463 30.300 -0.379 0.000 1.253 156 R HN 0.712 nan 8.270 nan 0.000 0.461 157 M N 3.949 123.323 119.600 -0.376 0.000 2.185 157 M HA 0.323 4.804 4.480 0.001 0.000 0.357 157 M C -0.949 175.087 176.300 -0.440 0.000 1.260 157 M CA 0.341 55.483 55.300 -0.264 0.000 1.124 157 M CB 0.021 32.518 32.600 -0.173 0.000 1.600 157 M HN 0.391 nan 8.290 nan 0.000 0.467 158 F N 3.110 123.042 119.950 -0.030 0.000 2.551 158 F HA 0.522 5.050 4.527 0.002 0.000 0.316 158 F C -1.910 173.887 175.800 -0.005 0.000 1.089 158 F CA -2.133 55.861 58.000 -0.010 0.000 0.915 158 F CB 1.334 40.342 39.000 0.013 0.000 1.186 158 F HN 0.395 nan 8.300 nan 0.000 0.456 159 P HA 0.032 nan 4.420 nan 0.000 0.265 159 P C 0.812 178.177 177.300 0.109 0.000 1.193 159 P CA 0.087 63.249 63.100 0.103 0.000 0.765 159 P CB 0.748 32.491 31.700 0.072 0.000 0.823 160 V N 2.255 122.211 119.914 0.071 0.000 2.490 160 V HA -0.241 3.879 4.120 0.001 0.000 0.250 160 V C 2.446 178.561 176.094 0.034 0.000 1.061 160 V CA 2.568 64.900 62.300 0.053 0.000 1.064 160 V CB -1.047 30.797 31.823 0.036 0.000 0.670 160 V HN 0.738 nan 8.190 nan 0.000 0.461 161 S N -0.016 115.703 115.700 0.031 0.000 2.370 161 S HA -0.185 4.286 4.470 0.001 0.000 0.226 161 S C 1.933 176.540 174.600 0.011 0.000 1.033 161 S CA 1.848 60.060 58.200 0.019 0.000 1.011 161 S CB -0.325 62.886 63.200 0.017 0.000 0.852 161 S HN 0.561 nan 8.310 nan 0.000 0.457 162 L N 0.560 121.793 121.223 0.017 0.000 2.109 162 L HA 0.003 4.344 4.340 0.001 0.000 0.207 162 L C 2.480 179.323 176.870 -0.046 0.000 1.086 162 L CA 0.629 55.456 54.840 -0.020 0.000 0.760 162 L CB -0.561 41.508 42.059 0.017 0.000 0.910 162 L HN 0.328 nan 8.230 nan 0.000 0.437 163 I N 0.398 120.966 120.570 -0.004 0.000 2.315 163 I HA -0.241 3.930 4.170 0.001 0.000 0.248 163 I C 2.518 178.627 176.117 -0.013 0.000 1.117 163 I CA 1.299 62.600 61.300 0.002 0.000 1.404 163 I CB -0.893 37.124 38.000 0.030 0.000 1.071 163 I HN 0.377 nan 8.210 nan 0.000 0.419 164 E N 1.238 121.429 120.200 -0.015 0.000 2.058 164 E HA -0.226 4.124 4.350 0.001 0.000 0.194 164 E C 2.324 178.935 176.600 0.019 0.000 0.997 164 E CA 1.740 58.130 56.400 -0.017 0.000 0.801 164 E CB -0.003 29.693 29.700 -0.005 0.000 0.746 164 E HN 0.403 nan 8.360 nan 0.000 0.450 165 A N 1.107 123.943 122.820 0.027 0.000 1.883 165 A HA -0.146 4.175 4.320 0.001 0.000 0.217 165 A C 2.446 180.125 177.584 0.159 0.000 1.186 165 A CA 2.075 54.159 52.037 0.078 0.000 0.624 165 A CB -1.049 17.968 19.000 0.028 0.000 0.822 165 A HN 0.452 nan 8.150 nan 0.000 0.444 166 A N -0.409 122.447 122.820 0.060 0.000 1.865 166 A HA -0.202 4.119 4.320 0.001 0.000 0.217 166 A C 2.278 180.196 177.584 0.557 0.000 1.191 166 A CA 1.667 53.894 52.037 0.318 0.000 0.623 166 A CB -0.549 18.675 19.000 0.373 0.000 0.826 166 A HN 0.523 nan 8.150 nan 0.000 0.444 167 R N -0.437 120.187 120.500 0.207 0.000 2.105 167 R HA -0.142 4.199 4.340 0.001 0.000 0.239 167 R C 1.997 178.348 176.300 0.084 0.000 1.135 167 R CA 1.652 57.720 56.100 -0.054 0.000 0.967 167 R CB -0.542 29.537 30.300 -0.369 0.000 0.861 167 R HN 0.720 nan 8.270 nan 0.000 0.442 168 N N -0.789 117.974 118.700 0.105 0.000 2.205 168 N HA -0.225 4.516 4.740 0.001 0.000 0.186 168 N C 1.686 177.273 175.510 0.129 0.000 1.015 168 N CA 1.232 54.340 53.050 0.098 0.000 0.862 168 N CB -0.101 38.445 38.487 0.098 0.000 0.986 168 N HN 0.306 nan 8.380 nan 0.000 0.429 169 H N -0.561 118.554 119.070 0.074 0.000 2.388 169 H HA 0.121 4.677 4.556 0.001 0.000 0.304 169 H C 1.187 176.457 175.328 -0.095 0.000 1.049 169 H CA 1.044 57.045 56.048 -0.078 0.000 1.371 169 H CB -0.022 29.627 29.762 -0.189 0.000 1.436 169 H HN 0.052 nan 8.280 nan 0.000 0.544 170 F N -0.332 119.748 119.950 0.216 0.000 2.615 170 F HA 0.130 4.658 4.527 0.002 0.000 0.297 170 F C 0.587 176.473 175.800 0.143 0.000 1.124 170 F CA 0.720 58.816 58.000 0.161 0.000 1.451 170 F CB 0.387 39.611 39.000 0.373 0.000 1.103 170 F HN 0.210 nan 8.300 nan 0.000 0.569 171 D N -0.367 120.185 120.400 0.253 0.000 2.879 171 D HA 0.186 4.827 4.640 0.001 0.000 0.351 171 D C -1.878 174.453 176.300 0.051 0.000 1.239 171 D CA -1.884 52.196 54.000 0.134 0.000 0.771 171 D CB 0.363 41.209 40.800 0.078 0.000 1.176 171 D HN -0.083 nan 8.370 nan 0.000 0.496 172 P HA -0.071 nan 4.420 nan 0.000 0.222 172 P C 1.216 178.520 177.300 0.006 0.000 1.147 172 P CA 0.592 63.697 63.100 0.008 0.000 0.790 172 P CB 0.534 32.223 31.700 -0.018 0.000 0.780 173 L N -2.174 119.055 121.223 0.010 0.000 2.616 173 L HA 0.336 4.677 4.340 0.001 0.000 0.229 173 L C 1.463 178.335 176.870 0.003 0.000 1.110 173 L CA 0.512 55.356 54.840 0.006 0.000 0.884 173 L CB -0.644 41.420 42.059 0.009 0.000 1.115 173 L HN 0.038 nan 8.230 nan 0.000 0.481 174 G N 0.828 109.629 108.800 0.001 0.000 2.179 174 G HA2 -0.287 3.673 3.960 0.001 0.000 0.257 174 G HA3 -0.287 3.673 3.960 0.001 0.000 0.257 174 G C 0.654 175.553 174.900 -0.002 0.000 1.010 174 G CA 0.488 45.582 45.100 -0.011 0.000 0.736 174 G HN 0.360 nan 8.290 nan 0.000 0.513 175 L N -0.638 120.593 121.223 0.013 0.000 2.590 175 L HA 0.283 4.624 4.340 0.001 0.000 0.227 175 L C 0.939 177.828 176.870 0.032 0.000 1.099 175 L CA -0.161 54.691 54.840 0.019 0.000 0.872 175 L CB -0.002 42.068 42.059 0.019 0.000 1.088 175 L HN 0.121 nan 8.230 nan 0.000 0.479 176 E N 1.789 122.019 120.200 0.049 0.000 2.354 176 E HA 0.126 4.477 4.350 0.001 0.000 0.269 176 E C 0.302 176.946 176.600 0.074 0.000 1.036 176 E CA -0.010 56.438 56.400 0.079 0.000 0.876 176 E CB 1.165 30.949 29.700 0.141 0.000 1.009 176 E HN 0.105 nan 8.360 nan 0.000 0.416 177 T N -1.154 113.445 114.554 0.075 0.000 2.856 177 T HA 0.203 4.553 4.350 0.001 0.000 0.306 177 T C 1.386 176.162 174.700 0.127 0.000 1.062 177 T CA -0.092 62.052 62.100 0.073 0.000 1.083 177 T CB 1.026 69.925 68.868 0.052 0.000 0.984 177 T HN 0.433 nan 8.240 nan 0.000 0.542 178 A N 1.565 124.458 122.820 0.121 0.000 1.917 178 A HA -0.160 4.161 4.320 0.001 0.000 0.219 178 A C 2.498 180.212 177.584 0.215 0.000 1.182 178 A CA 1.978 54.133 52.037 0.195 0.000 0.633 178 A CB -0.911 18.186 19.000 0.162 0.000 0.819 178 A HN 0.957 nan 8.150 nan 0.000 0.448 179 R N -0.437 120.139 120.500 0.128 0.000 2.073 179 R HA -0.102 4.239 4.340 0.001 0.000 0.234 179 R C 2.325 178.685 176.300 0.099 0.000 1.134 179 R CA 1.531 57.688 56.100 0.095 0.000 0.952 179 R CB -0.458 29.863 30.300 0.035 0.000 0.850 179 R HN 0.445 nan 8.270 nan 0.000 0.433 180 A N 0.568 123.450 122.820 0.103 0.000 1.902 180 A HA -0.189 4.132 4.320 0.001 0.000 0.217 180 A C 2.027 179.697 177.584 0.143 0.000 1.181 180 A CA 1.296 53.398 52.037 0.108 0.000 0.623 180 A CB -0.808 18.249 19.000 0.095 0.000 0.818 180 A HN 0.563 nan 8.150 nan 0.000 0.443 181 F N 1.060 121.035 119.950 0.042 0.000 2.102 181 F HA -0.056 4.471 4.527 0.001 0.000 0.298 181 F C 2.266 178.040 175.800 -0.043 0.000 1.105 181 F CA 1.717 59.727 58.000 0.017 0.000 1.239 181 F CB -0.509 38.514 39.000 0.039 0.000 0.991 181 F HN 0.217 nan 8.300 nan 0.000 0.474 182 G N -1.364 107.316 108.800 -0.200 0.000 2.422 182 G HA2 -0.351 3.609 3.960 0.001 0.000 0.218 182 G HA3 -0.351 3.609 3.960 0.001 0.000 0.218 182 G C 1.345 176.098 174.900 -0.245 0.000 1.146 182 G CA 1.157 46.086 45.100 -0.284 0.000 0.769 182 G HN 0.554 nan 8.290 nan 0.000 0.547 183 H N 0.663 119.610 119.070 -0.204 0.000 2.357 183 H HA 0.082 4.638 4.556 0.001 0.000 0.301 183 H C 2.530 177.692 175.328 -0.276 0.000 1.082 183 H CA 1.793 57.733 56.048 -0.181 0.000 1.342 183 H CB -0.005 29.695 29.762 -0.104 0.000 1.389 183 H HN 0.276 nan 8.280 nan 0.000 0.511 184 K N -0.437 119.748 120.400 -0.358 0.000 2.057 184 K HA -0.121 4.200 4.320 0.001 0.000 0.207 184 K C 2.129 178.186 176.600 -0.905 0.000 1.049 184 K CA 1.271 57.239 56.287 -0.531 0.000 0.931 184 K CB -0.226 32.057 32.500 -0.362 0.000 0.714 184 K HN 0.194 nan 8.250 nan 0.000 0.440 185 L N 1.107 121.714 121.223 -1.026 0.000 2.005 185 L HA -0.106 4.235 4.340 0.001 0.000 0.207 185 L C 2.229 178.673 176.870 -0.711 0.000 1.072 185 L CA 1.867 56.092 54.840 -1.026 0.000 0.744 185 L CB -0.758 40.681 42.059 -1.032 0.000 0.895 185 L HN 0.116 nan 8.230 nan 0.000 0.433 186 A N -1.636 120.865 122.820 -0.531 0.000 1.902 186 A HA -0.204 4.117 4.320 0.001 0.000 0.217 186 A C 2.262 179.613 177.584 -0.388 0.000 1.181 186 A CA 2.331 54.138 52.037 -0.384 0.000 0.623 186 A CB -1.248 17.604 19.000 -0.247 0.000 0.818 186 A HN 0.519 nan 8.150 nan 0.000 0.443 187 T N 0.260 114.557 114.554 -0.428 0.000 2.746 187 T HA -0.021 4.330 4.350 0.001 0.000 0.267 187 T C 2.216 176.797 174.700 -0.198 0.000 1.039 187 T CA 1.594 63.528 62.100 -0.276 0.000 1.142 187 T CB -0.440 68.131 68.868 -0.495 0.000 0.866 187 T HN 0.600 nan 8.240 nan 0.000 0.444 188 A N 1.446 124.050 122.820 -0.360 0.000 1.902 188 A HA 0.162 4.483 4.320 0.001 0.000 0.217 188 A C 2.655 179.904 177.584 -0.559 0.000 1.181 188 A CA 1.822 53.688 52.037 -0.285 0.000 0.623 188 A CB -1.125 17.797 19.000 -0.130 0.000 0.818 188 A HN 0.502 nan 8.150 nan 0.000 0.443 189 A N -0.283 121.969 122.820 -0.946 0.000 1.908 189 A HA -0.072 4.249 4.320 0.001 0.000 0.218 189 A C 2.190 179.497 177.584 -0.461 0.000 1.181 189 A CA 1.597 53.068 52.037 -0.943 0.000 0.627 189 A CB -0.603 17.963 19.000 -0.723 0.000 0.818 189 A HN 0.475 nan 8.150 nan 0.000 0.445 190 L N -0.951 119.992 121.223 -0.468 0.000 2.056 190 L HA -0.141 4.199 4.340 0.001 0.000 0.207 190 L C 3.109 179.530 176.870 -0.748 0.000 1.078 190 L CA 0.911 55.307 54.840 -0.739 0.000 0.749 190 L CB -0.548 41.061 42.059 -0.750 0.000 0.901 190 L HN 0.429 nan 8.230 nan 0.000 0.433 191 A N -0.698 122.007 122.820 -0.191 0.000 1.908 191 A HA -0.264 4.057 4.320 0.001 0.000 0.218 191 A C 2.416 180.033 177.584 0.056 0.000 1.181 191 A CA 2.066 54.173 52.037 0.117 0.000 0.627 191 A CB -1.229 17.917 19.000 0.242 0.000 0.818 191 A HN 0.544 nan 8.150 nan 0.000 0.445 192 C N -2.299 117.010 119.300 0.014 0.000 2.432 192 C HA -0.057 4.404 4.460 0.001 0.000 0.277 192 C C 2.410 177.431 174.990 0.051 0.000 1.249 192 C CA 0.914 59.987 59.018 0.092 0.000 1.725 192 C CB -1.620 26.243 27.740 0.205 0.000 2.028 192 C HN 0.697 nan 8.230 nan 0.000 0.477 193 F N 1.058 120.889 119.950 -0.198 0.000 2.095 193 F HA -0.167 4.361 4.527 0.002 0.000 0.298 193 F C 1.960 177.716 175.800 -0.074 0.000 1.104 193 F CA 1.887 59.768 58.000 -0.198 0.000 1.232 193 F CB -0.392 38.371 39.000 -0.395 0.000 0.987 193 F HN 0.149 nan 8.300 nan 0.000 0.475 194 F N 0.579 120.635 119.950 0.176 0.000 2.186 194 F HA -0.043 4.485 4.527 0.001 0.000 0.299 194 F C 2.598 178.399 175.800 0.002 0.000 1.090 194 F CA 0.748 58.789 58.000 0.068 0.000 1.307 194 F CB -1.832 37.163 39.000 -0.007 0.000 1.019 194 F HN 0.063 nan 8.300 nan 0.000 0.489 195 A N -0.089 122.843 122.820 0.188 0.000 1.930 195 A HA -0.178 4.142 4.320 0.001 0.000 0.217 195 A C 2.404 180.012 177.584 0.040 0.000 1.175 195 A CA 1.525 53.629 52.037 0.111 0.000 0.627 195 A CB -0.761 18.304 19.000 0.109 0.000 0.815 195 A HN 0.313 nan 8.150 nan 0.000 0.443 196 R N -0.268 120.223 120.500 -0.016 0.000 2.075 196 R HA -0.127 4.214 4.340 0.001 0.000 0.232 196 R C 2.065 178.301 176.300 -0.106 0.000 1.126 196 R CA 1.545 57.597 56.100 -0.080 0.000 0.963 196 R CB -0.265 29.944 30.300 -0.152 0.000 0.858 196 R HN 0.675 nan 8.270 nan 0.000 0.435 197 E N 0.375 120.491 120.200 -0.141 0.000 2.049 197 E HA -0.276 4.074 4.350 0.001 0.000 0.198 197 E C 1.971 178.559 176.600 -0.020 0.000 1.007 197 E CA 1.613 57.959 56.400 -0.090 0.000 0.809 197 E CB -0.028 29.667 29.700 -0.009 0.000 0.749 197 E HN 0.247 nan 8.360 nan 0.000 0.450 198 K N 0.272 120.682 120.400 0.016 0.000 2.032 198 K HA -0.149 4.171 4.320 0.001 0.000 0.209 198 K C 2.038 178.644 176.600 0.010 0.000 1.048 198 K CA 1.256 57.556 56.287 0.022 0.000 0.927 198 K CB -0.123 32.403 32.500 0.043 0.000 0.712 198 K HN 0.080 nan 8.250 nan 0.000 0.441 199 A N 0.291 123.114 122.820 0.006 0.000 2.067 199 A HA -0.091 4.229 4.320 0.001 0.000 0.219 199 A C 1.765 179.345 177.584 -0.007 0.000 1.158 199 A CA 1.847 53.885 52.037 0.002 0.000 0.661 199 A CB -0.475 18.527 19.000 0.004 0.000 0.801 199 A HN 0.571 nan 8.150 nan 0.000 0.452 200 T N -4.569 109.974 114.554 -0.019 0.000 3.134 200 T HA 0.218 4.569 4.350 0.001 0.000 0.260 200 T C 0.309 175.000 174.700 -0.015 0.000 1.027 200 T CA 0.191 62.278 62.100 -0.022 0.000 0.913 200 T CB -0.316 68.529 68.868 -0.038 0.000 1.046 200 T HN 0.341 nan 8.240 nan 0.000 0.553 201 N N 1.206 119.902 118.700 -0.008 0.000 2.714 201 N HA -0.190 4.551 4.740 0.001 0.000 0.250 201 N C -0.050 175.459 175.510 -0.002 0.000 1.117 201 N CA 1.028 54.076 53.050 -0.002 0.000 0.719 201 N CB -2.038 36.449 38.487 -0.001 0.000 1.081 201 N HN 0.696 nan 8.380 nan 0.000 0.557 202 S N 0.000 115.695 115.700 -0.008 0.000 2.498 202 S HA 0.000 4.471 4.470 0.001 0.000 0.327 202 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 202 S CB 0.000 63.209 63.200 0.015 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517