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 1oki_1_A DATA FIRST_RESID 54 DATA SEQUENCE PPGNYRLVVF ELENFQGRRA EFSGEXSNLA DRGFDRVRSI IVSAGPWVAF DATA SEQUENCE EQSNFRGEMF ILEKGEYPRW NTWSSSYRSD RLMSFRPIKM DAQEHKISLF DATA SEQUENCE EGANFKGNTI EIQGDDAPSL WVYGFSDRVG SVKVSSGTWV GYQYPGYRGY DATA SEQUENCE QYLLEPGDFR HWNEWGAFQP QMQSLRRLRD KQW 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 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.342 177.300 0.070 0.000 1.155 54 P CA 0.000 63.127 63.100 0.045 0.000 0.800 54 P CB 0.000 31.726 31.700 0.044 0.000 0.726 55 P HA 0.291 nan 4.420 nan 0.000 0.222 55 P C 0.733 178.181 177.300 0.248 0.000 1.157 55 P CA 1.440 64.638 63.100 0.163 0.000 0.816 55 P CB -0.018 31.733 31.700 0.085 0.000 0.813 56 G N 0.803 109.702 108.800 0.165 0.000 2.466 56 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.218 56 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.218 56 G C -0.725 174.232 174.900 0.094 0.000 1.237 56 G CA -0.191 44.964 45.100 0.092 0.000 0.954 56 G HN 0.573 nan 8.290 nan 0.000 0.580 57 N N 0.890 119.545 118.700 -0.074 0.000 2.439 57 N HA 0.621 5.353 4.740 -0.013 0.000 0.249 57 N C -1.505 173.856 175.510 -0.250 0.000 1.003 57 N CA -0.128 52.879 53.050 -0.071 0.000 0.942 57 N CB 0.254 38.694 38.487 -0.078 0.000 1.115 57 N HN 0.454 nan 8.380 nan 0.000 0.505 58 Y N 1.596 121.941 120.300 0.075 0.000 2.477 58 Y HA 0.485 5.028 4.550 -0.013 0.000 0.347 58 Y C 0.242 176.392 175.900 0.417 0.000 0.981 58 Y CA -0.943 57.250 58.100 0.154 0.000 1.033 58 Y CB 2.020 40.358 38.460 -0.204 0.000 1.245 58 Y HN 0.335 nan 8.280 nan 0.000 0.455 59 R N 3.455 124.385 120.500 0.717 0.000 2.515 59 R HA 0.678 5.010 4.340 -0.013 0.000 0.278 59 R C -2.507 173.927 176.300 0.223 0.000 1.107 59 R CA -0.655 55.732 56.100 0.478 0.000 0.945 59 R CB 1.576 32.013 30.300 0.229 0.000 1.219 59 R HN 0.837 nan 8.270 nan 0.000 0.434 60 L N 4.654 125.760 121.223 -0.194 0.000 2.408 60 L HA 0.684 5.016 4.340 -0.013 0.000 0.268 60 L C -1.596 175.066 176.870 -0.346 0.000 0.986 60 L CA -0.834 53.615 54.840 -0.652 0.000 0.820 60 L CB 2.285 43.237 42.059 -1.845 0.000 1.303 60 L HN 0.426 nan 8.230 nan 0.000 0.411 61 V N 5.087 124.844 119.914 -0.261 0.000 2.448 61 V HA 0.485 4.597 4.120 -0.013 0.000 0.295 61 V C -0.169 175.770 176.094 -0.259 0.000 1.025 61 V CA -0.673 61.489 62.300 -0.229 0.000 0.859 61 V CB 1.785 33.487 31.823 -0.200 0.000 0.988 61 V HN 0.572 nan 8.190 nan 0.000 0.431 62 V N 1.957 121.665 119.914 -0.344 0.000 2.612 62 V HA 0.783 4.895 4.120 -0.013 0.000 0.301 62 V C -0.957 174.884 176.094 -0.422 0.000 1.046 62 V CA -0.478 61.633 62.300 -0.315 0.000 0.946 62 V CB 1.491 33.049 31.823 -0.442 0.000 1.003 62 V HN 0.544 nan 8.190 nan 0.000 0.459 63 F N 1.368 121.339 119.950 0.035 0.000 2.563 63 F HA 0.521 5.040 4.527 -0.013 0.000 0.316 63 F C 1.287 177.232 175.800 0.241 0.000 1.076 63 F CA -0.626 57.479 58.000 0.175 0.000 0.921 63 F CB 2.249 41.373 39.000 0.206 0.000 1.209 63 F HN 0.769 nan 8.300 nan 0.000 0.462 64 E N 1.934 122.443 120.200 0.516 0.000 2.106 64 E HA -0.049 4.293 4.350 -0.013 0.000 0.192 64 E C -0.202 176.570 176.600 0.287 0.000 0.984 64 E CA 1.067 57.712 56.400 0.409 0.000 0.806 64 E CB 0.291 30.182 29.700 0.318 0.000 0.750 64 E HN 0.520 nan 8.360 nan 0.000 0.458 65 L N 1.162 122.539 121.223 0.258 0.000 2.313 65 L HA 0.364 4.696 4.340 -0.013 0.000 0.268 65 L C 0.178 177.090 176.870 0.069 0.000 1.010 65 L CA -1.042 53.884 54.840 0.144 0.000 0.814 65 L CB 1.583 43.703 42.059 0.102 0.000 1.304 65 L HN -0.021 nan 8.230 nan 0.000 0.441 66 E N 0.899 121.095 120.200 -0.006 0.000 2.422 66 E HA -0.000 4.342 4.350 -0.013 0.000 0.260 66 E C -0.310 176.106 176.600 -0.307 0.000 1.108 66 E CA -0.052 56.265 56.400 -0.137 0.000 0.943 66 E CB 0.124 29.759 29.700 -0.108 0.000 0.961 66 E HN 0.514 nan 8.360 nan 0.000 0.443 67 N N 1.172 119.497 118.700 -0.624 0.000 2.747 67 N HA -0.247 4.485 4.740 -0.013 0.000 0.249 67 N C -0.681 174.349 175.510 -0.799 0.000 1.107 67 N CA 1.258 53.801 53.050 -0.845 0.000 0.707 67 N CB -1.777 36.500 38.487 -0.350 0.000 1.054 67 N HN 0.675 nan 8.380 nan 0.000 0.555 68 F N -2.343 117.315 119.950 -0.488 0.000 3.040 68 F HA -0.313 4.206 4.527 -0.014 0.000 0.298 68 F C 0.694 176.127 175.800 -0.610 0.000 0.948 68 F CA 0.669 57.923 58.000 -1.243 0.000 1.022 68 F CB -2.064 36.310 39.000 -1.043 0.000 1.023 68 F HN 0.235 nan 8.300 nan 0.000 0.742 69 Q N -0.086 119.653 119.800 -0.101 0.000 2.552 69 Q HA 0.765 5.097 4.340 -0.013 0.000 0.289 69 Q C 0.714 176.883 176.000 0.283 0.000 1.097 69 Q CA -0.715 55.169 55.803 0.135 0.000 0.812 69 Q CB 2.583 31.352 28.738 0.051 0.000 1.460 69 Q HN 0.483 nan 8.270 nan 0.000 0.452 70 G N 1.027 109.967 108.800 0.233 0.000 2.681 70 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.220 70 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.220 70 G C -0.639 174.419 174.900 0.264 0.000 1.353 70 G CA -0.160 45.071 45.100 0.219 0.000 0.872 70 G HN 0.665 nan 8.290 nan 0.000 0.557 71 R N 0.730 121.363 120.500 0.222 0.000 2.640 71 R HA 0.406 4.738 4.340 -0.013 0.000 0.270 71 R C 1.002 177.516 176.300 0.356 0.000 1.024 71 R CA 0.918 57.148 56.100 0.217 0.000 1.085 71 R CB 0.145 30.494 30.300 0.082 0.000 0.963 71 R HN 0.884 nan 8.270 nan 0.000 0.426 72 R N 1.894 122.543 120.500 0.248 0.000 2.739 72 R HA 0.766 5.098 4.340 -0.013 0.000 0.271 72 R C -2.058 174.259 176.300 0.028 0.000 1.010 72 R CA -1.008 55.085 56.100 -0.011 0.000 0.897 72 R CB 1.894 31.943 30.300 -0.418 0.000 1.236 72 R HN 0.567 nan 8.270 nan 0.000 0.466 73 A N 1.308 124.012 122.820 -0.194 0.000 2.547 73 A HA 0.468 4.779 4.320 -0.013 0.000 0.297 73 A C -1.324 176.038 177.584 -0.370 0.000 1.056 73 A CA -0.903 51.005 52.037 -0.213 0.000 0.688 73 A CB 1.858 20.815 19.000 -0.072 0.000 1.282 73 A HN 0.881 nan 8.150 nan 0.000 0.400 74 E N 0.694 120.613 120.200 -0.469 0.000 2.221 74 E HA 0.811 5.153 4.350 -0.013 0.000 0.268 74 E C -1.685 174.553 176.600 -0.604 0.000 0.933 74 E CA -0.553 55.633 56.400 -0.357 0.000 0.809 74 E CB 1.773 31.364 29.700 -0.180 0.000 1.190 74 E HN 0.366 nan 8.360 nan 0.000 0.406 75 F N 0.649 120.591 119.950 -0.015 0.000 2.569 75 F HA 0.217 4.736 4.527 -0.013 0.000 0.312 75 F C 0.711 176.687 175.800 0.294 0.000 1.109 75 F CA -0.790 57.295 58.000 0.143 0.000 0.919 75 F CB 2.584 41.711 39.000 0.211 0.000 1.211 75 F HN 0.653 nan 8.300 nan 0.000 0.446 76 S N -0.179 115.822 115.700 0.502 0.000 2.539 76 S HA 0.624 5.086 4.470 -0.013 0.000 0.221 76 S C 0.427 175.317 174.600 0.483 0.000 0.987 76 S CA 0.164 58.655 58.200 0.485 0.000 0.929 76 S CB 0.375 63.741 63.200 0.276 0.000 0.832 76 S HN 0.900 nan 8.310 nan 0.000 0.492 77 G N 1.170 110.317 108.800 0.578 0.000 2.749 77 G HA2 0.539 4.491 3.960 -0.013 0.000 0.300 77 G HA3 0.539 4.491 3.960 -0.013 0.000 0.300 77 G C -1.030 174.210 174.900 0.566 0.000 1.352 77 G CA -0.759 44.564 45.100 0.371 0.000 0.789 77 G HN 0.389 nan 8.290 nan 0.000 0.509 81 N N 0.690 119.190 118.700 -0.333 0.000 2.699 81 N HA 0.397 5.129 4.740 -0.013 0.000 0.271 81 N C -0.004 175.430 175.510 -0.127 0.000 1.216 81 N CA -0.220 52.702 53.050 -0.213 0.000 0.844 81 N CB 1.299 39.700 38.487 -0.144 0.000 1.462 81 N HN 0.229 nan 8.380 nan 0.000 0.555 82 L N 1.745 122.900 121.223 -0.114 0.000 2.201 82 L HA -0.001 4.331 4.340 -0.013 0.000 0.212 82 L C 2.353 179.303 176.870 0.135 0.000 1.105 82 L CA 1.314 56.167 54.840 0.021 0.000 0.775 82 L CB -0.046 42.030 42.059 0.027 0.000 0.913 82 L HN 0.587 nan 8.230 nan 0.000 0.440 83 A N -0.049 122.810 122.820 0.065 0.000 1.902 83 A HA -0.238 4.074 4.320 -0.013 0.000 0.217 83 A C 1.871 179.485 177.584 0.050 0.000 1.181 83 A CA 1.961 54.035 52.037 0.061 0.000 0.623 83 A CB -0.467 18.547 19.000 0.024 0.000 0.818 83 A HN 0.336 nan 8.150 nan 0.000 0.443 84 D N -0.633 119.787 120.400 0.033 0.000 2.218 84 D HA -0.090 4.542 4.640 -0.013 0.000 0.204 84 D C 1.724 178.067 176.300 0.072 0.000 0.976 84 D CA 0.732 54.751 54.000 0.033 0.000 0.853 84 D CB -0.200 40.607 40.800 0.011 0.000 0.939 84 D HN 0.175 nan 8.370 nan 0.000 0.481 85 R N -0.424 120.159 120.500 0.138 0.000 2.310 85 R HA 0.186 4.518 4.340 -0.013 0.000 0.202 85 R C 0.980 177.409 176.300 0.215 0.000 0.933 85 R CA 0.459 56.697 56.100 0.230 0.000 1.054 85 R CB 0.255 30.790 30.300 0.392 0.000 0.985 85 R HN 0.218 nan 8.270 nan 0.000 0.489 86 G N 0.506 109.355 108.800 0.082 0.000 2.134 86 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.209 86 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.209 86 G C -0.210 174.454 174.900 -0.393 0.000 0.993 86 G CA -0.468 44.542 45.100 -0.151 0.000 0.669 86 G HN 0.244 nan 8.290 nan 0.000 0.519 87 F N 1.329 121.319 119.950 0.067 0.000 2.564 87 F HA 0.402 4.921 4.527 -0.014 0.000 0.368 87 F C 0.817 176.650 175.800 0.055 0.000 1.127 87 F CA -1.066 56.978 58.000 0.074 0.000 1.170 87 F CB 1.297 40.359 39.000 0.104 0.000 1.397 87 F HN -0.091 nan 8.300 nan 0.000 0.493 88 D N 0.947 121.426 120.400 0.132 0.000 2.219 88 D HA -0.037 4.595 4.640 -0.013 0.000 0.205 88 D C 0.924 177.300 176.300 0.126 0.000 0.970 88 D CA 1.276 55.335 54.000 0.098 0.000 0.851 88 D CB 0.325 41.154 40.800 0.050 0.000 0.943 88 D HN 0.199 nan 8.370 nan 0.000 0.488 89 R N -0.221 120.386 120.500 0.177 0.000 2.744 89 R HA 0.547 4.879 4.340 -0.013 0.000 0.279 89 R C -0.985 175.485 176.300 0.283 0.000 0.977 89 R CA -0.808 55.407 56.100 0.191 0.000 0.906 89 R CB 2.451 32.839 30.300 0.146 0.000 1.197 89 R HN -0.238 nan 8.270 nan 0.000 0.463 90 V N 3.194 123.268 119.914 0.266 0.000 2.487 90 V HA 0.471 4.583 4.120 -0.013 0.000 0.298 90 V C 0.833 177.178 176.094 0.418 0.000 1.028 90 V CA -0.527 61.945 62.300 0.288 0.000 0.860 90 V CB 2.103 34.004 31.823 0.131 0.000 0.991 90 V HN 0.687 nan 8.190 nan 0.000 0.427 91 R N 1.935 122.678 120.500 0.405 0.000 2.446 91 R HA 0.315 4.647 4.340 -0.013 0.000 0.254 91 R C 0.182 176.695 176.300 0.354 0.000 0.918 91 R CA 0.318 56.639 56.100 0.368 0.000 1.069 91 R CB 1.091 31.524 30.300 0.222 0.000 1.194 91 R HN 0.779 nan 8.270 nan 0.000 0.534 92 S N -0.282 115.688 115.700 0.449 0.000 2.565 92 S HA 0.589 5.051 4.470 -0.013 0.000 0.269 92 S C -0.871 174.093 174.600 0.607 0.000 1.153 92 S CA -0.891 57.576 58.200 0.446 0.000 0.835 92 S CB 1.991 65.127 63.200 -0.107 0.000 1.122 92 S HN 0.027 nan 8.310 nan 0.000 0.462 93 I N 1.040 122.008 120.570 0.664 0.000 2.722 93 I HA 0.498 4.660 4.170 -0.013 0.000 0.295 93 I C -1.344 175.114 176.117 0.569 0.000 1.161 93 I CA -0.850 60.727 61.300 0.463 0.000 1.032 93 I CB 2.135 40.136 38.000 0.001 0.000 1.244 93 I HN 0.644 nan 8.210 nan 0.000 0.421 94 I N 5.590 126.384 120.570 0.373 0.000 2.433 94 I HA 0.402 4.564 4.170 -0.013 0.000 0.292 94 I C -0.753 175.411 176.117 0.078 0.000 1.001 94 I CA -0.935 60.480 61.300 0.191 0.000 1.119 94 I CB 2.195 40.240 38.000 0.074 0.000 1.289 94 I HN 0.114 nan 8.210 nan 0.000 0.438 95 V N 5.246 125.235 119.914 0.124 0.000 2.347 95 V HA 0.147 4.258 4.120 -0.013 0.000 0.280 95 V C 0.888 177.041 176.094 0.098 0.000 1.021 95 V CA -0.105 62.239 62.300 0.073 0.000 0.847 95 V CB 1.417 33.348 31.823 0.179 0.000 0.990 95 V HN 0.962 nan 8.190 nan 0.000 0.444 96 S N 3.189 118.942 115.700 0.088 0.000 2.503 96 S HA 0.482 4.944 4.470 -0.013 0.000 0.215 96 S C 0.629 175.287 174.600 0.097 0.000 1.003 96 S CA 0.355 58.599 58.200 0.072 0.000 0.910 96 S CB 0.518 63.745 63.200 0.045 0.000 0.790 96 S HN 1.117 nan 8.310 nan 0.000 0.514 97 A N 0.041 122.969 122.820 0.180 0.000 2.456 97 A HA 0.778 5.090 4.320 -0.013 0.000 0.288 97 A C -0.062 177.699 177.584 0.295 0.000 1.042 97 A CA -0.247 51.873 52.037 0.139 0.000 0.738 97 A CB 1.030 20.061 19.000 0.051 0.000 1.266 97 A HN 0.632 nan 8.150 nan 0.000 0.407 98 G N 1.360 110.278 108.800 0.196 0.000 3.135 98 G HA2 0.889 4.841 3.960 -0.013 0.000 0.278 98 G HA3 0.889 4.841 3.960 -0.013 0.000 0.278 98 G C -3.101 171.905 174.900 0.177 0.000 1.302 98 G CA -1.275 44.036 45.100 0.351 0.000 0.880 98 G HN 0.588 nan 8.290 nan 0.000 0.574 99 P HA 0.514 nan 4.420 nan 0.000 0.281 99 P C -1.614 175.832 177.300 0.244 0.000 1.264 99 P CA -0.517 62.766 63.100 0.306 0.000 0.824 99 P CB 1.690 33.515 31.700 0.209 0.000 1.092 100 W N -0.489 120.877 121.300 0.110 0.000 2.799 100 W HA 0.550 5.202 4.660 -0.013 0.000 0.349 100 W C -0.760 175.751 176.519 -0.014 0.000 1.100 100 W CA -0.636 56.732 57.345 0.038 0.000 1.174 100 W CB 1.428 30.878 29.460 -0.016 0.000 1.427 100 W HN 0.038 nan 8.180 nan 0.000 0.547 101 V N 2.641 122.681 119.914 0.211 0.000 2.448 101 V HA 0.862 4.974 4.120 -0.013 0.000 0.295 101 V C -0.477 175.589 176.094 -0.047 0.000 1.025 101 V CA -0.650 61.639 62.300 -0.019 0.000 0.859 101 V CB 0.620 32.362 31.823 -0.134 0.000 0.988 101 V HN 0.660 nan 8.190 nan 0.000 0.431 102 A N 6.270 128.988 122.820 -0.170 0.000 2.311 102 A HA 0.968 5.280 4.320 -0.013 0.000 0.334 102 A C -1.250 176.140 177.584 -0.323 0.000 1.139 102 A CA -0.520 51.500 52.037 -0.028 0.000 0.830 102 A CB 1.106 20.103 19.000 -0.005 0.000 1.234 102 A HN 0.801 nan 8.150 nan 0.000 0.483 103 F N -0.495 119.574 119.950 0.198 0.000 2.565 103 F HA 0.386 4.906 4.527 -0.013 0.000 0.313 103 F C 1.268 177.157 175.800 0.148 0.000 1.091 103 F CA -0.549 57.510 58.000 0.097 0.000 0.915 103 F CB 2.194 41.243 39.000 0.081 0.000 1.208 103 F HN 0.869 nan 8.300 nan 0.000 0.453 104 E N 1.070 121.459 120.200 0.314 0.000 2.118 104 E HA -0.153 4.189 4.350 -0.013 0.000 0.195 104 E C -0.197 176.512 176.600 0.182 0.000 0.992 104 E CA 1.336 57.916 56.400 0.301 0.000 0.804 104 E CB 0.310 30.146 29.700 0.226 0.000 0.741 104 E HN 0.713 nan 8.360 nan 0.000 0.458 105 Q N 0.153 120.032 119.800 0.131 0.000 2.359 105 Q HA 0.255 4.587 4.340 -0.013 0.000 0.275 105 Q C -0.453 175.511 176.000 -0.060 0.000 1.082 105 Q CA -0.638 55.183 55.803 0.030 0.000 0.849 105 Q CB 1.933 30.675 28.738 0.006 0.000 1.377 105 Q HN 0.122 nan 8.270 nan 0.000 0.452 106 S N 0.225 115.851 115.700 -0.123 0.000 2.580 106 S HA 0.064 4.526 4.470 -0.013 0.000 0.266 106 S C 0.006 174.385 174.600 -0.368 0.000 1.354 106 S CA 0.086 58.136 58.200 -0.251 0.000 1.008 106 S CB 0.055 63.139 63.200 -0.193 0.000 0.898 106 S HN 0.844 nan 8.310 nan 0.000 0.555 107 N N -0.160 118.160 118.700 -0.634 0.000 2.735 107 N HA -0.200 4.532 4.740 -0.013 0.000 0.248 107 N C -0.604 174.532 175.510 -0.623 0.000 1.083 107 N CA 0.663 53.294 53.050 -0.699 0.000 0.703 107 N CB -2.117 36.192 38.487 -0.296 0.000 1.005 107 N HN 0.725 nan 8.380 nan 0.000 0.550 108 F N -2.958 116.701 119.950 -0.484 0.000 3.080 108 F HA -0.318 4.200 4.527 -0.014 0.000 0.292 108 F C 0.684 175.927 175.800 -0.929 0.000 0.891 108 F CA 0.563 57.842 58.000 -1.202 0.000 1.086 108 F CB -1.741 36.595 39.000 -1.108 0.000 1.095 108 F HN 0.204 nan 8.300 nan 0.000 0.633 109 R N 0.144 120.460 120.500 -0.307 0.000 2.828 109 R HA 0.789 5.121 4.340 -0.013 0.000 0.264 109 R C 0.857 177.208 176.300 0.085 0.000 1.022 109 R CA -0.500 55.554 56.100 -0.078 0.000 1.021 109 R CB 1.711 31.967 30.300 -0.073 0.000 1.163 109 R HN 0.367 nan 8.270 nan 0.000 0.494 110 G N 1.001 109.851 108.800 0.083 0.000 2.632 110 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.224 110 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.224 110 G C -0.596 174.347 174.900 0.072 0.000 1.341 110 G CA -0.195 44.947 45.100 0.070 0.000 0.880 110 G HN 0.727 nan 8.290 nan 0.000 0.566 111 E N -0.413 119.773 120.200 -0.024 0.000 2.442 111 E HA 0.386 4.728 4.350 -0.013 0.000 0.262 111 E C 0.590 176.919 176.600 -0.451 0.000 1.004 111 E CA 0.228 56.508 56.400 -0.202 0.000 0.928 111 E CB 0.183 29.808 29.700 -0.125 0.000 0.937 111 E HN 0.457 nan 8.360 nan 0.000 0.446 112 M N 3.551 122.786 119.600 -0.608 0.000 2.508 112 M HA 0.412 4.884 4.480 -0.013 0.000 0.327 112 M C -1.289 174.443 176.300 -0.947 0.000 1.160 112 M CA -0.572 54.275 55.300 -0.754 0.000 0.980 112 M CB 1.275 33.624 32.600 -0.418 0.000 1.693 112 M HN 0.430 nan 8.290 nan 0.000 0.452 113 F N 2.823 122.650 119.950 -0.206 0.000 2.579 113 F HA 0.461 4.981 4.527 -0.012 0.000 0.325 113 F C -0.777 174.938 175.800 -0.141 0.000 1.162 113 F CA -0.854 57.086 58.000 -0.099 0.000 0.946 113 F CB 0.912 39.893 39.000 -0.032 0.000 1.211 113 F HN 0.246 nan 8.300 nan 0.000 0.447 114 I N 4.640 125.256 120.570 0.076 0.000 2.325 114 I HA 0.256 4.418 4.170 -0.013 0.000 0.291 114 I C -0.476 175.712 176.117 0.119 0.000 1.019 114 I CA -0.176 61.162 61.300 0.064 0.000 1.302 114 I CB 0.739 38.764 38.000 0.043 0.000 1.401 114 I HN 0.423 nan 8.210 nan 0.000 0.485 115 L N 7.064 128.352 121.223 0.108 0.000 2.294 115 L HA 0.497 4.829 4.340 -0.013 0.000 0.283 115 L C 0.083 177.116 176.870 0.271 0.000 1.015 115 L CA -0.611 54.292 54.840 0.105 0.000 0.831 115 L CB 0.887 42.853 42.059 -0.154 0.000 1.217 115 L HN 0.554 nan 8.230 nan 0.000 0.420 116 E N 2.037 122.439 120.200 0.338 0.000 2.280 116 E HA 0.253 4.595 4.350 -0.013 0.000 0.261 116 E C -0.383 176.396 176.600 0.300 0.000 1.088 116 E CA -0.912 55.657 56.400 0.283 0.000 0.915 116 E CB 1.254 31.074 29.700 0.200 0.000 1.141 116 E HN 0.290 nan 8.360 nan 0.000 0.433 117 K N 0.691 121.214 120.400 0.204 0.000 2.491 117 K HA 0.161 4.473 4.320 -0.013 0.000 0.279 117 K C -0.069 176.577 176.600 0.077 0.000 1.026 117 K CA 0.902 57.277 56.287 0.147 0.000 1.070 117 K CB -0.219 32.334 32.500 0.089 0.000 0.887 117 K HN 0.658 nan 8.250 nan 0.000 0.481 118 G N 3.027 111.851 108.800 0.040 0.000 2.339 118 G HA2 -0.019 3.933 3.960 -0.013 0.000 0.275 118 G HA3 -0.019 3.933 3.960 -0.013 0.000 0.275 118 G C -1.680 173.114 174.900 -0.176 0.000 1.323 118 G CA -0.873 44.161 45.100 -0.111 0.000 0.927 118 G HN 0.558 nan 8.290 nan 0.000 0.486 119 E N -0.319 119.692 120.200 -0.315 0.000 2.176 119 E HA 0.543 4.885 4.350 -0.013 0.000 0.267 119 E C -1.638 174.861 176.600 -0.167 0.000 0.893 119 E CA -0.502 55.791 56.400 -0.179 0.000 0.761 119 E CB 2.017 31.614 29.700 -0.171 0.000 1.133 119 E HN 0.397 nan 8.360 nan 0.000 0.409 120 Y N 3.061 123.612 120.300 0.418 0.000 2.805 120 Y HA 0.215 4.758 4.550 -0.013 0.000 0.339 120 Y C -1.727 174.354 175.900 0.302 0.000 1.012 120 Y CA -2.079 56.236 58.100 0.359 0.000 1.262 120 Y CB 1.130 39.851 38.460 0.435 0.000 1.100 120 Y HN 0.478 nan 8.280 nan 0.000 0.559 121 P HA -0.001 nan 4.420 nan 0.000 0.233 121 P C -0.237 176.887 177.300 -0.293 0.000 1.167 121 P CA 0.878 63.721 63.100 -0.429 0.000 0.770 121 P CB 0.789 32.275 31.700 -0.357 0.000 0.837 122 R N -1.459 118.928 120.500 -0.188 0.000 2.764 122 R HA 0.220 4.552 4.340 -0.013 0.000 0.270 122 R C 1.148 177.056 176.300 -0.654 0.000 1.014 122 R CA -0.855 55.065 56.100 -0.299 0.000 0.904 122 R CB 0.361 30.450 30.300 -0.351 0.000 1.236 122 R HN -0.020 nan 8.270 nan 0.000 0.466 123 W N 1.826 122.572 121.300 -0.923 0.000 2.350 123 W HA -0.180 4.472 4.660 -0.013 0.000 0.289 123 W C 0.488 176.213 176.519 -1.325 0.000 1.215 123 W CA 1.854 58.087 57.345 -1.853 0.000 1.236 123 W CB -0.542 28.362 29.460 -0.927 0.000 1.130 123 W HN 0.614 nan 8.180 nan 0.000 0.541 124 N N 1.490 119.104 118.700 -1.810 0.000 2.521 124 N HA -0.112 4.620 4.740 -0.013 0.000 0.188 124 N C 1.304 176.459 175.510 -0.592 0.000 1.146 124 N CA 1.772 53.955 53.050 -1.445 0.000 0.893 124 N CB -1.003 36.564 38.487 -1.534 0.000 0.975 124 N HN 0.303 nan 8.380 nan 0.000 0.451 125 T N -4.552 109.709 114.554 -0.488 0.000 3.037 125 T HA 0.069 4.411 4.350 -0.013 0.000 0.251 125 T C 1.145 175.953 174.700 0.181 0.000 1.079 125 T CA -0.095 61.949 62.100 -0.093 0.000 1.067 125 T CB -0.509 68.358 68.868 -0.001 0.000 0.948 125 T HN 0.499 nan 8.240 nan 0.000 0.496 126 W N 1.297 122.629 121.300 0.053 0.000 2.907 126 W HA 0.594 5.246 4.660 -0.013 0.000 0.271 126 W C 0.495 176.953 176.519 -0.101 0.000 1.253 126 W CA -0.492 56.810 57.345 -0.071 0.000 1.501 126 W CB -0.357 28.855 29.460 -0.414 0.000 1.047 126 W HN 0.129 nan 8.180 nan 0.000 0.610 127 S N 1.323 116.943 115.700 -0.134 0.000 2.537 127 S HA 0.346 4.808 4.470 -0.013 0.000 0.275 127 S C 1.064 175.614 174.600 -0.083 0.000 1.272 127 S CA 0.099 58.335 58.200 0.059 0.000 1.050 127 S CB 0.986 64.238 63.200 0.087 0.000 0.961 127 S HN 0.269 nan 8.310 nan 0.000 0.496 128 S N 2.496 118.183 115.700 -0.022 0.000 2.539 128 S HA 0.079 4.541 4.470 -0.013 0.000 0.221 128 S C 1.338 175.646 174.600 -0.487 0.000 0.987 128 S CA 0.321 58.387 58.200 -0.223 0.000 0.929 128 S CB -0.006 63.274 63.200 0.133 0.000 0.832 128 S HN 0.757 nan 8.310 nan 0.000 0.492 129 S N 0.484 115.940 115.700 -0.406 0.000 2.497 129 S HA 0.193 4.655 4.470 -0.013 0.000 0.221 129 S C 0.606 175.073 174.600 -0.221 0.000 1.037 129 S CA -0.025 57.995 58.200 -0.300 0.000 0.920 129 S CB -1.032 62.056 63.200 -0.186 0.000 0.800 129 S HN 0.560 nan 8.310 nan 0.000 0.505 130 Y N 1.158 121.612 120.300 0.257 0.000 4.177 130 Y HA -0.226 4.316 4.550 -0.013 0.000 0.227 130 Y C 1.545 177.674 175.900 0.381 0.000 1.154 130 Y CA 0.416 58.733 58.100 0.363 0.000 1.887 130 Y CB -1.987 36.577 38.460 0.172 0.000 1.594 130 Y HN 0.268 nan 8.280 nan 0.000 0.668 131 R N -0.011 120.718 120.500 0.382 0.000 2.206 131 R HA 0.229 4.561 4.340 -0.013 0.000 0.198 131 R C 0.668 177.078 176.300 0.183 0.000 0.986 131 R CA 0.939 57.195 56.100 0.260 0.000 1.029 131 R CB 1.011 31.463 30.300 0.253 0.000 0.966 131 R HN 0.164 nan 8.270 nan 0.000 0.487 132 S N 1.092 116.905 115.700 0.188 0.000 2.566 132 S HA 0.118 4.580 4.470 -0.013 0.000 0.273 132 S C -0.887 173.587 174.600 -0.210 0.000 1.157 132 S CA -0.782 57.427 58.200 0.016 0.000 0.938 132 S CB 1.554 64.874 63.200 0.199 0.000 1.087 132 S HN 0.234 nan 8.310 nan 0.000 0.474 133 D N 2.641 122.660 120.400 -0.634 0.000 2.342 133 D HA 0.157 4.789 4.640 -0.013 0.000 0.221 133 D C 0.260 176.503 176.300 -0.094 0.000 1.101 133 D CA -0.232 53.279 54.000 -0.816 0.000 0.837 133 D CB 0.119 39.936 40.800 -1.639 0.000 0.938 133 D HN 0.152 nan 8.370 nan 0.000 0.508 134 R N 0.491 121.038 120.500 0.078 0.000 2.486 134 R HA 0.691 5.023 4.340 -0.013 0.000 0.286 134 R C -0.528 175.956 176.300 0.307 0.000 0.999 134 R CA -0.927 55.274 56.100 0.169 0.000 0.993 134 R CB 1.580 31.945 30.300 0.109 0.000 1.084 134 R HN 0.204 nan 8.270 nan 0.000 0.487 135 L N 2.399 123.760 121.223 0.231 0.000 2.661 135 L HA 0.286 4.618 4.340 -0.013 0.000 0.263 135 L C -0.344 176.592 176.870 0.110 0.000 0.956 135 L CA 0.052 55.004 54.840 0.187 0.000 0.918 135 L CB 1.311 43.374 42.059 0.007 0.000 1.280 135 L HN 0.485 nan 8.230 nan 0.000 0.416 136 M N 1.829 121.486 119.600 0.095 0.000 2.260 136 M HA 0.319 4.791 4.480 -0.013 0.000 0.326 136 M C -0.036 176.187 176.300 -0.127 0.000 0.930 136 M CA 0.283 55.583 55.300 0.001 0.000 1.051 136 M CB 0.560 33.158 32.600 -0.003 0.000 1.748 136 M HN 0.642 nan 8.290 nan 0.000 0.606 137 S N 0.271 115.924 115.700 -0.080 0.000 2.615 137 S HA 0.857 5.319 4.470 -0.013 0.000 0.269 137 S C -0.982 173.694 174.600 0.127 0.000 1.161 137 S CA -0.788 57.242 58.200 -0.285 0.000 0.817 137 S CB 2.350 65.224 63.200 -0.543 0.000 1.131 137 S HN 0.217 nan 8.310 nan 0.000 0.467 138 F N -1.947 118.220 119.950 0.363 0.000 2.769 138 F HA 0.864 5.384 4.527 -0.013 0.000 0.313 138 F C -1.113 175.041 175.800 0.590 0.000 1.146 138 F CA -1.094 57.191 58.000 0.473 0.000 0.934 138 F CB 0.935 40.012 39.000 0.130 0.000 1.283 138 F HN 1.065 nan 8.300 nan 0.000 0.443 139 R N -0.151 120.828 120.500 0.798 0.000 2.680 139 R HA 0.755 5.087 4.340 -0.013 0.000 0.269 139 R C -3.577 172.756 176.300 0.055 0.000 1.026 139 R CA -2.111 54.234 56.100 0.408 0.000 0.889 139 R CB 2.007 32.319 30.300 0.020 0.000 1.241 139 R HN 0.334 nan 8.270 nan 0.000 0.463 140 P HA 0.127 nan 4.420 nan 0.000 0.269 140 P C -0.631 176.307 177.300 -0.604 0.000 1.215 140 P CA -0.114 62.268 63.100 -1.197 0.000 0.780 140 P CB 0.498 31.063 31.700 -1.891 0.000 0.898 141 I N 1.980 122.294 120.570 -0.426 0.000 2.339 141 I HA 0.223 4.385 4.170 -0.013 0.000 0.290 141 I C 0.747 176.830 176.117 -0.058 0.000 0.994 141 I CA -0.854 60.358 61.300 -0.145 0.000 1.191 141 I CB 0.840 38.837 38.000 -0.006 0.000 1.343 141 I HN 0.125 nan 8.210 nan 0.000 0.458 142 K N 6.763 127.129 120.400 -0.056 0.000 2.484 142 K HA 0.212 4.524 4.320 -0.013 0.000 0.280 142 K C -0.458 176.175 176.600 0.055 0.000 1.013 142 K CA 0.324 56.630 56.287 0.032 0.000 1.029 142 K CB 0.458 32.951 32.500 -0.011 0.000 0.902 142 K HN 0.441 nan 8.250 nan 0.000 0.481 143 M N 2.529 122.190 119.600 0.101 0.000 2.591 143 M HA 0.284 4.756 4.480 -0.013 0.000 0.306 143 M C -0.579 175.588 176.300 -0.221 0.000 1.190 143 M CA -0.804 54.501 55.300 0.009 0.000 0.889 143 M CB 1.887 34.607 32.600 0.199 0.000 1.728 143 M HN 0.740 nan 8.290 nan 0.000 0.458 144 D N 0.208 120.191 120.400 -0.695 0.000 2.838 144 D HA 0.555 5.187 4.640 -0.013 0.000 0.334 144 D C -0.563 174.800 176.300 -1.563 0.000 1.315 144 D CA -0.593 52.572 54.000 -1.392 0.000 0.917 144 D CB 0.620 41.009 40.800 -0.686 0.000 1.435 144 D HN 0.487 nan 8.370 nan 0.000 0.517 145 A N -0.997 121.117 122.820 -1.176 0.000 2.387 145 A HA 0.145 4.457 4.320 -0.013 0.000 0.234 145 A C 0.355 177.748 177.584 -0.318 0.000 1.253 145 A CA -0.164 51.546 52.037 -0.545 0.000 0.894 145 A CB -0.374 18.547 19.000 -0.132 0.000 0.963 145 A HN 0.307 nan 8.150 nan 0.000 0.508 146 Q N 1.409 120.987 119.800 -0.370 0.000 2.361 146 Q HA 0.118 4.450 4.340 -0.013 0.000 0.276 146 Q C -0.139 175.675 176.000 -0.310 0.000 1.022 146 Q CA 0.517 56.152 55.803 -0.281 0.000 0.898 146 Q CB 0.499 29.072 28.738 -0.275 0.000 1.246 146 Q HN 0.615 nan 8.270 nan 0.000 0.410 147 E N 0.952 121.036 120.200 -0.193 0.000 2.391 147 E HA 0.103 4.445 4.350 -0.013 0.000 0.255 147 E C -0.711 175.757 176.600 -0.221 0.000 1.187 147 E CA -0.119 56.203 56.400 -0.130 0.000 0.941 147 E CB 0.399 30.081 29.700 -0.029 0.000 1.010 147 E HN 0.380 nan 8.360 nan 0.000 0.458 148 H N 0.336 119.366 119.070 -0.067 0.000 2.466 148 H HA 0.390 4.938 4.556 -0.013 0.000 0.338 148 H C -0.662 174.843 175.328 0.295 0.000 1.091 148 H CA -0.534 55.503 56.048 -0.017 0.000 1.207 148 H CB 1.238 30.701 29.762 -0.498 0.000 1.466 148 H HN 0.169 nan 8.280 nan 0.000 0.493 149 K N 3.748 124.488 120.400 0.566 0.000 2.565 149 K HA 0.528 4.840 4.320 -0.013 0.000 0.251 149 K C -1.889 174.840 176.600 0.215 0.000 0.956 149 K CA -0.557 55.950 56.287 0.367 0.000 0.809 149 K CB 1.940 34.533 32.500 0.155 0.000 1.267 149 K HN 0.623 nan 8.250 nan 0.000 0.438 150 I N 1.742 122.254 120.570 -0.097 0.000 2.827 150 I HA 0.393 4.555 4.170 -0.013 0.000 0.298 150 I C -1.496 174.397 176.117 -0.374 0.000 1.235 150 I CA -0.430 60.631 61.300 -0.399 0.000 1.021 150 I CB 2.549 39.872 38.000 -1.128 0.000 1.259 150 I HN 0.606 nan 8.210 nan 0.000 0.427 151 S N 6.566 122.087 115.700 -0.298 0.000 2.500 151 S HA 0.689 5.151 4.470 -0.013 0.000 0.301 151 S C -0.854 173.503 174.600 -0.405 0.000 1.092 151 S CA -0.585 57.392 58.200 -0.373 0.000 1.030 151 S CB 1.561 64.612 63.200 -0.248 0.000 1.031 151 S HN 0.369 nan 8.310 nan 0.000 0.483 152 L N 3.056 123.888 121.223 -0.650 0.000 2.334 152 L HA 0.698 5.030 4.340 -0.013 0.000 0.276 152 L C -1.356 175.185 176.870 -0.547 0.000 1.014 152 L CA -0.683 53.871 54.840 -0.475 0.000 0.815 152 L CB 1.102 42.779 42.059 -0.635 0.000 1.268 152 L HN 0.531 nan 8.230 nan 0.000 0.428 153 F N -0.190 119.877 119.950 0.196 0.000 2.540 153 F HA 0.274 4.794 4.527 -0.011 0.000 0.317 153 F C 1.096 177.075 175.800 0.299 0.000 1.104 153 F CA -0.686 57.494 58.000 0.300 0.000 0.913 153 F CB 1.945 41.099 39.000 0.257 0.000 1.170 153 F HN 0.543 nan 8.300 nan 0.000 0.450 154 E N 1.690 122.101 120.200 0.352 0.000 2.077 154 E HA 0.021 4.363 4.350 -0.013 0.000 0.193 154 E C 0.897 177.551 176.600 0.091 0.000 0.989 154 E CA 0.884 57.317 56.400 0.054 0.000 0.800 154 E CB 0.096 29.716 29.700 -0.134 0.000 0.746 154 E HN 0.794 nan 8.360 nan 0.000 0.452 155 G N -0.369 108.524 108.800 0.155 0.000 2.434 155 G HA2 0.562 4.514 3.960 -0.013 0.000 0.330 155 G HA3 0.562 4.514 3.960 -0.013 0.000 0.330 155 G C -0.699 174.280 174.900 0.131 0.000 1.155 155 G CA -0.206 44.968 45.100 0.122 0.000 0.917 155 G HN 0.334 nan 8.290 nan 0.000 0.493 156 A N 0.845 123.741 122.820 0.127 0.000 2.492 156 A HA 0.370 4.681 4.320 -0.013 0.000 0.236 156 A C 1.062 178.533 177.584 -0.188 0.000 1.078 156 A CA 0.329 52.363 52.037 -0.005 0.000 0.773 156 A CB -0.099 18.925 19.000 0.039 0.000 1.023 156 A HN 1.165 nan 8.150 nan 0.000 0.504 157 N N -0.545 117.861 118.700 -0.489 0.000 2.747 157 N HA -0.228 4.504 4.740 -0.013 0.000 0.249 157 N C -0.269 174.897 175.510 -0.574 0.000 1.107 157 N CA 1.592 54.253 53.050 -0.648 0.000 0.707 157 N CB -1.969 36.368 38.487 -0.250 0.000 1.054 157 N HN 1.092 nan 8.380 nan 0.000 0.555 158 F N -2.962 116.824 119.950 -0.273 0.000 3.058 158 F HA -0.289 4.229 4.527 -0.015 0.000 0.295 158 F C 0.698 176.320 175.800 -0.298 0.000 0.875 158 F CA 0.722 58.267 58.000 -0.757 0.000 1.150 158 F CB -1.244 37.166 39.000 -0.983 0.000 1.175 158 F HN -0.008 nan 8.300 nan 0.000 0.599 159 K N 0.831 121.262 120.400 0.053 0.000 2.185 159 K HA 0.832 5.144 4.320 -0.013 0.000 0.240 159 K C 0.885 177.621 176.600 0.227 0.000 0.983 159 K CA 0.046 56.415 56.287 0.137 0.000 0.873 159 K CB 1.405 33.945 32.500 0.067 0.000 1.118 159 K HN 0.369 nan 8.250 nan 0.000 0.441 160 G N 1.272 110.178 108.800 0.177 0.000 2.681 160 G HA2 -0.245 3.707 3.960 -0.013 0.000 0.220 160 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.220 160 G C -0.599 174.408 174.900 0.179 0.000 1.353 160 G CA -0.728 44.456 45.100 0.139 0.000 0.872 160 G HN 0.554 nan 8.290 nan 0.000 0.557 161 N N 0.283 119.046 118.700 0.105 0.000 2.441 161 N HA 0.493 5.225 4.740 -0.013 0.000 0.251 161 N C 0.331 176.010 175.510 0.280 0.000 1.242 161 N CA 1.118 54.248 53.050 0.133 0.000 0.898 161 N CB 1.236 39.732 38.487 0.015 0.000 1.100 161 N HN 0.867 nan 8.380 nan 0.000 0.443 162 T N 0.533 115.215 114.554 0.213 0.000 2.903 162 T HA 0.747 5.089 4.350 -0.013 0.000 0.299 162 T C -0.819 173.781 174.700 -0.167 0.000 1.093 162 T CA -0.793 61.264 62.100 -0.071 0.000 1.002 162 T CB 0.484 69.121 68.868 -0.385 0.000 1.127 162 T HN 0.421 nan 8.240 nan 0.000 0.488 163 I N 0.411 120.660 120.570 -0.536 0.000 2.865 163 I HA 0.751 4.913 4.170 -0.013 0.000 0.302 163 I C -0.853 174.965 176.117 -0.499 0.000 1.140 163 I CA -1.056 59.962 61.300 -0.469 0.000 1.021 163 I CB 2.417 40.063 38.000 -0.589 0.000 1.233 163 I HN 0.618 nan 8.210 nan 0.000 0.427 164 E N 4.157 124.169 120.200 -0.314 0.000 2.183 164 E HA 0.681 5.023 4.350 -0.013 0.000 0.271 164 E C -1.697 174.762 176.600 -0.234 0.000 0.919 164 E CA -0.839 55.398 56.400 -0.271 0.000 0.781 164 E CB 2.270 31.883 29.700 -0.145 0.000 1.140 164 E HN 0.650 nan 8.360 nan 0.000 0.402 165 I N 3.731 124.132 120.570 -0.281 0.000 2.436 165 I HA 0.254 4.416 4.170 -0.013 0.000 0.289 165 I C -0.814 175.350 176.117 0.079 0.000 1.010 165 I CA -0.430 60.775 61.300 -0.158 0.000 1.098 165 I CB 1.840 39.623 38.000 -0.362 0.000 1.266 165 I HN 0.475 nan 8.210 nan 0.000 0.434 166 Q N 4.236 124.148 119.800 0.187 0.000 2.309 166 Q HA 0.640 4.972 4.340 -0.013 0.000 0.273 166 Q C 0.155 176.278 176.000 0.205 0.000 1.040 166 Q CA -0.729 55.225 55.803 0.251 0.000 0.834 166 Q CB 2.108 30.940 28.738 0.157 0.000 1.345 166 Q HN 0.894 nan 8.270 nan 0.000 0.414 167 G N 1.268 110.179 108.800 0.185 0.000 2.179 167 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.257 167 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.257 167 G C -0.415 174.537 174.900 0.088 0.000 1.010 167 G CA 0.622 45.784 45.100 0.103 0.000 0.736 167 G HN 0.782 nan 8.290 nan 0.000 0.513 168 D N -0.938 119.533 120.400 0.118 0.000 2.671 168 D HA 0.281 4.913 4.640 -0.013 0.000 0.273 168 D C -1.265 175.129 176.300 0.158 0.000 1.264 168 D CA -0.540 53.533 54.000 0.122 0.000 0.788 168 D CB 1.385 42.292 40.800 0.178 0.000 1.324 168 D HN 0.043 nan 8.370 nan 0.000 0.424 169 D N -0.041 120.453 120.400 0.156 0.000 2.326 169 D HA 0.583 5.215 4.640 -0.013 0.000 0.251 169 D C -0.645 175.831 176.300 0.294 0.000 1.023 169 D CA -0.533 53.604 54.000 0.229 0.000 0.966 169 D CB 1.874 42.784 40.800 0.183 0.000 1.156 169 D HN 0.288 nan 8.370 nan 0.000 0.494 170 A N 1.645 124.656 122.820 0.319 0.000 2.893 170 A HA 0.369 4.681 4.320 -0.013 0.000 0.333 170 A C -1.933 175.779 177.584 0.213 0.000 1.152 170 A CA -1.101 51.096 52.037 0.266 0.000 0.782 170 A CB 1.004 20.028 19.000 0.040 0.000 1.108 170 A HN 0.224 nan 8.150 nan 0.000 0.469 171 P HA -0.062 nan 4.420 nan 0.000 0.225 171 P C 0.465 177.701 177.300 -0.108 0.000 1.148 171 P CA 1.167 64.089 63.100 -0.295 0.000 0.779 171 P CB 0.394 31.922 31.700 -0.287 0.000 0.780 172 S N -0.846 114.909 115.700 0.090 0.000 2.736 172 S HA 0.331 4.793 4.470 -0.013 0.000 0.285 172 S C 0.655 175.415 174.600 0.267 0.000 1.163 172 S CA -0.671 57.648 58.200 0.199 0.000 1.025 172 S CB 0.389 63.726 63.200 0.228 0.000 1.030 172 S HN -0.165 nan 8.310 nan 0.000 0.486 173 L N 3.535 124.862 121.223 0.173 0.000 2.275 173 L HA -0.010 4.322 4.340 -0.013 0.000 0.215 173 L C 1.435 178.406 176.870 0.169 0.000 1.119 173 L CA 1.095 55.985 54.840 0.082 0.000 0.790 173 L CB -0.248 41.764 42.059 -0.078 0.000 0.919 173 L HN 0.736 nan 8.230 nan 0.000 0.443 174 W N -0.979 120.439 121.300 0.197 0.000 2.374 174 W HA -0.127 4.526 4.660 -0.012 0.000 0.288 174 W C 2.318 178.924 176.519 0.146 0.000 1.218 174 W CA 0.458 57.900 57.345 0.163 0.000 1.245 174 W CB -0.667 28.854 29.460 0.101 0.000 1.126 174 W HN -0.164 nan 8.180 nan 0.000 0.545 175 V N -0.792 119.333 119.914 0.352 0.000 2.759 175 V HA -0.282 3.830 4.120 -0.013 0.000 0.256 175 V C 1.147 177.262 176.094 0.035 0.000 1.080 175 V CA 1.348 63.742 62.300 0.157 0.000 1.101 175 V CB -0.960 30.910 31.823 0.079 0.000 0.698 175 V HN 0.208 nan 8.190 nan 0.000 0.477 176 Y N 0.367 120.718 120.300 0.087 0.000 2.490 176 Y HA 0.396 4.938 4.550 -0.013 0.000 0.281 176 Y C 1.943 177.888 175.900 0.076 0.000 1.174 176 Y CA 0.502 58.627 58.100 0.041 0.000 1.295 176 Y CB 0.007 38.442 38.460 -0.041 0.000 1.062 176 Y HN 0.312 nan 8.280 nan 0.000 0.522 177 G N -0.892 108.055 108.800 0.245 0.000 2.157 177 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.239 177 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.239 177 G C 0.042 175.084 174.900 0.236 0.000 0.982 177 G CA -0.356 44.873 45.100 0.216 0.000 0.650 177 G HN 0.173 nan 8.290 nan 0.000 0.527 178 F N 1.203 121.128 119.950 -0.042 0.000 2.370 178 F HA 0.799 5.318 4.527 -0.014 0.000 0.319 178 F C 1.035 176.502 175.800 -0.555 0.000 1.129 178 F CA -0.154 57.708 58.000 -0.231 0.000 1.109 178 F CB 1.732 40.573 39.000 -0.266 0.000 1.262 178 F HN 0.058 nan 8.300 nan 0.000 0.534 179 S N -0.109 115.077 115.700 -0.857 0.000 2.690 179 S HA 0.163 4.625 4.470 -0.013 0.000 0.285 179 S C 0.298 174.229 174.600 -1.114 0.000 1.135 179 S CA -0.407 57.050 58.200 -1.238 0.000 1.020 179 S CB 0.524 63.364 63.200 -0.600 0.000 1.159 179 S HN 0.653 nan 8.310 nan 0.000 0.534 180 D N 0.260 120.214 120.400 -0.743 0.000 2.325 180 D HA 0.007 4.639 4.640 -0.013 0.000 0.234 180 D C 0.351 176.554 176.300 -0.161 0.000 1.122 180 D CA 0.037 53.881 54.000 -0.260 0.000 0.850 180 D CB -0.165 40.709 40.800 0.122 0.000 0.921 180 D HN 0.173 nan 8.370 nan 0.000 0.513 181 R N 0.413 120.760 120.500 -0.253 0.000 2.265 181 R HA 0.469 4.801 4.340 -0.013 0.000 0.328 181 R C -1.565 174.679 176.300 -0.093 0.000 0.969 181 R CA -0.586 55.396 56.100 -0.197 0.000 0.832 181 R CB 1.366 31.525 30.300 -0.235 0.000 1.139 181 R HN -0.127 nan 8.270 nan 0.000 0.457 182 V N 4.650 124.578 119.914 0.023 0.000 2.357 182 V HA 0.304 4.416 4.120 -0.013 0.000 0.281 182 V C 0.801 177.063 176.094 0.280 0.000 1.015 182 V CA -0.430 61.991 62.300 0.202 0.000 0.827 182 V CB 1.502 33.421 31.823 0.161 0.000 1.018 182 V HN 1.066 nan 8.190 nan 0.000 0.432 183 G N 3.226 112.196 108.800 0.283 0.000 2.662 183 G HA2 0.284 4.236 3.960 -0.013 0.000 0.212 183 G HA3 0.284 4.236 3.960 -0.013 0.000 0.212 183 G C 0.440 175.630 174.900 0.485 0.000 1.141 183 G CA 0.819 46.133 45.100 0.357 0.000 0.797 183 G HN 0.789 nan 8.290 nan 0.000 0.531 184 S N -1.775 114.257 115.700 0.552 0.000 2.588 184 S HA 0.702 5.163 4.470 -0.013 0.000 0.269 184 S C -1.585 173.404 174.600 0.649 0.000 1.157 184 S CA -0.730 57.801 58.200 0.552 0.000 0.824 184 S CB 2.559 65.733 63.200 -0.043 0.000 1.126 184 S HN 0.303 nan 8.310 nan 0.000 0.464 185 V N 0.809 121.123 119.914 0.667 0.000 2.971 185 V HA 0.576 4.688 4.120 -0.013 0.000 0.309 185 V C -1.182 175.209 176.094 0.494 0.000 1.130 185 V CA -0.792 61.788 62.300 0.466 0.000 0.964 185 V CB 2.335 34.194 31.823 0.059 0.000 1.029 185 V HN 0.931 nan 8.190 nan 0.000 0.427 186 K N 2.567 123.158 120.400 0.319 0.000 2.425 186 K HA 0.610 4.922 4.320 -0.013 0.000 0.259 186 K C -1.216 175.385 176.600 0.002 0.000 0.978 186 K CA -0.578 55.755 56.287 0.077 0.000 0.883 186 K CB 2.146 34.642 32.500 -0.007 0.000 1.110 186 K HN 0.431 nan 8.250 nan 0.000 0.436 187 V N 3.057 122.974 119.914 0.006 0.000 2.320 187 V HA 0.022 4.134 4.120 -0.013 0.000 0.265 187 V C 0.953 177.067 176.094 0.034 0.000 1.048 187 V CA 0.016 62.340 62.300 0.040 0.000 0.865 187 V CB 0.848 32.789 31.823 0.197 0.000 1.043 187 V HN 0.814 nan 8.190 nan 0.000 0.474 188 S N 2.558 118.275 115.700 0.028 0.000 2.387 188 S HA 0.001 4.463 4.470 -0.013 0.000 0.226 188 S C 0.873 175.495 174.600 0.036 0.000 1.026 188 S CA 0.916 59.124 58.200 0.013 0.000 0.972 188 S CB 0.150 63.354 63.200 0.007 0.000 0.814 188 S HN 0.690 nan 8.310 nan 0.000 0.477 189 S N -1.218 114.542 115.700 0.100 0.000 2.535 189 S HA 0.553 5.015 4.470 -0.013 0.000 0.272 189 S C -0.470 174.155 174.600 0.042 0.000 1.149 189 S CA 0.110 58.331 58.200 0.035 0.000 0.888 189 S CB 1.078 64.269 63.200 -0.013 0.000 1.110 189 S HN 0.900 nan 8.310 nan 0.000 0.463 190 G N 2.349 111.036 108.800 -0.187 0.000 2.758 190 G HA2 -0.078 3.874 3.960 -0.013 0.000 0.686 190 G HA3 -0.078 3.874 3.960 -0.013 0.000 0.686 190 G C -0.560 174.324 174.900 -0.027 0.000 1.389 190 G CA -0.310 44.472 45.100 -0.530 0.000 0.845 190 G HN 0.961 nan 8.290 nan 0.000 0.572 191 T N 0.874 115.422 114.554 -0.009 0.000 2.824 191 T HA 0.659 5.000 4.350 -0.013 0.000 0.280 191 T C -0.537 174.248 174.700 0.142 0.000 0.995 191 T CA 0.114 62.321 62.100 0.177 0.000 1.009 191 T CB 0.955 69.879 68.868 0.094 0.000 0.955 191 T HN 0.558 nan 8.240 nan 0.000 0.452 192 W N 1.127 122.484 121.300 0.096 0.000 2.902 192 W HA 0.695 5.348 4.660 -0.013 0.000 0.346 192 W C -1.127 175.380 176.519 -0.021 0.000 1.139 192 W CA -0.838 56.522 57.345 0.026 0.000 1.139 192 W CB 1.195 30.661 29.460 0.011 0.000 1.439 192 W HN 0.279 nan 8.180 nan 0.000 0.558 193 V N 1.973 122.023 119.914 0.227 0.000 2.483 193 V HA 0.762 4.874 4.120 -0.013 0.000 0.297 193 V C 0.226 176.353 176.094 0.055 0.000 1.027 193 V CA -0.848 61.476 62.300 0.040 0.000 0.855 193 V CB 0.939 32.731 31.823 -0.052 0.000 0.995 193 V HN 0.686 nan 8.190 nan 0.000 0.424 194 G N 2.985 111.756 108.800 -0.049 0.000 2.412 194 G HA2 0.667 4.619 3.960 -0.013 0.000 0.318 194 G HA3 0.667 4.619 3.960 -0.013 0.000 0.318 194 G C -1.642 173.206 174.900 -0.087 0.000 1.146 194 G CA -0.294 44.836 45.100 0.050 0.000 0.882 194 G HN 0.489 nan 8.290 nan 0.000 0.501 195 Y N -0.964 119.437 120.300 0.168 0.000 2.524 195 Y HA 0.312 4.855 4.550 -0.013 0.000 0.347 195 Y C 1.231 177.187 175.900 0.094 0.000 1.005 195 Y CA -0.790 57.380 58.100 0.117 0.000 1.025 195 Y CB 2.568 41.134 38.460 0.178 0.000 1.275 195 Y HN 0.607 nan 8.280 nan 0.000 0.460 196 Q N 1.127 121.005 119.800 0.130 0.000 2.119 196 Q HA -0.048 4.284 4.340 -0.013 0.000 0.201 196 Q C -0.780 175.007 176.000 -0.355 0.000 0.972 196 Q CA 1.533 57.231 55.803 -0.174 0.000 0.847 196 Q CB 0.215 28.669 28.738 -0.473 0.000 0.903 196 Q HN 0.718 nan 8.270 nan 0.000 0.433 197 Y N -0.642 119.794 120.300 0.226 0.000 2.598 197 Y HA 0.450 4.992 4.550 -0.013 0.000 0.340 197 Y C -2.172 173.804 175.900 0.127 0.000 1.038 197 Y CA -3.380 54.822 58.100 0.169 0.000 1.100 197 Y CB 1.183 39.714 38.460 0.118 0.000 1.281 197 Y HN 0.026 nan 8.280 nan 0.000 0.488 198 P HA 0.104 nan 4.420 nan 0.000 0.270 198 P C 0.359 177.628 177.300 -0.051 0.000 1.223 198 P CA 0.833 63.998 63.100 0.108 0.000 0.785 198 P CB 0.512 32.291 31.700 0.130 0.000 0.923 199 G N 1.046 109.666 108.800 -0.300 0.000 2.176 199 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.252 199 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.252 199 G C -0.052 174.564 174.900 -0.473 0.000 1.024 199 G CA 0.170 44.986 45.100 -0.472 0.000 0.755 199 G HN 0.613 nan 8.290 nan 0.000 0.507 200 Y N -2.684 117.430 120.300 -0.310 0.000 3.178 200 Y HA -0.242 4.300 4.550 -0.014 0.000 0.200 200 Y C 1.011 176.616 175.900 -0.493 0.000 1.427 200 Y CA 0.796 58.308 58.100 -0.981 0.000 1.250 200 Y CB -1.545 36.323 38.460 -0.986 0.000 1.421 200 Y HN 0.677 nan 8.280 nan 0.000 0.506 201 R N 0.094 120.624 120.500 0.050 0.000 2.892 201 R HA 0.781 5.113 4.340 -0.013 0.000 0.265 201 R C 0.690 177.220 176.300 0.383 0.000 1.025 201 R CA -0.508 55.733 56.100 0.235 0.000 0.982 201 R CB 2.189 32.614 30.300 0.209 0.000 1.185 201 R HN 0.429 nan 8.270 nan 0.000 0.484 202 G N 0.282 109.271 108.800 0.316 0.000 2.587 202 G HA2 -0.271 3.681 3.960 -0.013 0.000 0.212 202 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.212 202 G C -0.894 174.034 174.900 0.046 0.000 1.327 202 G CA -0.794 44.428 45.100 0.204 0.000 0.898 202 G HN 0.516 nan 8.290 nan 0.000 0.551 203 Y N 1.384 121.661 120.300 -0.038 0.000 2.702 203 Y HA 0.302 4.844 4.550 -0.012 0.000 0.336 203 Y C 1.571 177.131 175.900 -0.567 0.000 1.235 203 Y CA 0.530 58.474 58.100 -0.260 0.000 1.492 203 Y CB 0.358 38.660 38.460 -0.263 0.000 1.308 203 Y HN 0.516 nan 8.280 nan 0.000 0.589 204 Q N 2.552 122.032 119.800 -0.532 0.000 2.306 204 Q HA 0.461 4.793 4.340 -0.013 0.000 0.265 204 Q C -1.751 173.731 176.000 -0.862 0.000 1.022 204 Q CA -0.870 54.488 55.803 -0.742 0.000 0.853 204 Q CB 2.051 30.515 28.738 -0.457 0.000 1.327 204 Q HN 0.570 nan 8.270 nan 0.000 0.449 205 Y N 0.837 121.021 120.300 -0.193 0.000 2.354 205 Y HA 0.327 4.870 4.550 -0.012 0.000 0.330 205 Y C -0.824 175.006 175.900 -0.116 0.000 1.011 205 Y CA -1.083 56.974 58.100 -0.072 0.000 1.099 205 Y CB 1.294 39.792 38.460 0.063 0.000 1.179 205 Y HN 0.456 nan 8.280 nan 0.000 0.442 206 L N 5.054 126.320 121.223 0.072 0.000 2.360 206 L HA 0.433 4.765 4.340 -0.013 0.000 0.276 206 L C -1.052 175.835 176.870 0.028 0.000 1.121 206 L CA -0.003 54.860 54.840 0.038 0.000 0.845 206 L CB 0.309 42.389 42.059 0.036 0.000 1.143 206 L HN 0.608 nan 8.230 nan 0.000 0.452 207 L N 6.019 127.271 121.223 0.048 0.000 2.384 207 L HA 0.451 4.783 4.340 -0.013 0.000 0.261 207 L C -0.105 176.887 176.870 0.203 0.000 1.024 207 L CA -0.333 54.525 54.840 0.029 0.000 0.899 207 L CB 0.922 42.961 42.059 -0.035 0.000 1.243 207 L HN 0.640 nan 8.230 nan 0.000 0.449 208 E N 3.027 123.348 120.200 0.201 0.000 2.280 208 E HA 0.361 4.703 4.350 -0.013 0.000 0.264 208 E C -2.347 174.462 176.600 0.347 0.000 1.064 208 E CA -2.042 54.503 56.400 0.241 0.000 0.900 208 E CB 0.715 30.515 29.700 0.167 0.000 1.123 208 E HN 0.219 nan 8.360 nan 0.000 0.418 209 P HA 0.055 nan 4.420 nan 0.000 0.264 209 P C -0.356 177.010 177.300 0.111 0.000 1.183 209 P CA 0.668 63.863 63.100 0.159 0.000 0.763 209 P CB 0.439 32.180 31.700 0.067 0.000 0.807 210 G N 1.707 110.471 108.800 -0.060 0.000 2.359 210 G HA2 0.148 4.100 3.960 -0.013 0.000 0.314 210 G HA3 0.148 4.100 3.960 -0.013 0.000 0.314 210 G C -2.150 172.282 174.900 -0.779 0.000 1.364 210 G CA -0.805 44.069 45.100 -0.375 0.000 0.978 210 G HN 0.355 nan 8.290 nan 0.000 0.615 211 D N -0.079 119.838 120.400 -0.806 0.000 2.217 211 D HA 0.659 5.291 4.640 -0.013 0.000 0.243 211 D C -0.774 175.147 176.300 -0.633 0.000 1.054 211 D CA 0.165 53.834 54.000 -0.551 0.000 0.838 211 D CB 1.325 41.974 40.800 -0.252 0.000 1.162 211 D HN 0.265 nan 8.370 nan 0.000 0.472 212 F N 1.159 121.345 119.950 0.393 0.000 2.513 212 F HA 0.266 4.785 4.527 -0.014 0.000 0.358 212 F C 1.594 177.547 175.800 0.256 0.000 1.118 212 F CA -0.895 57.309 58.000 0.341 0.000 1.037 212 F CB 1.400 40.683 39.000 0.472 0.000 1.276 212 F HN 0.213 nan 8.300 nan 0.000 0.446 213 R N 0.606 121.182 120.500 0.126 0.000 2.299 213 R HA 0.117 4.449 4.340 -0.013 0.000 0.197 213 R C -0.124 176.052 176.300 -0.206 0.000 0.971 213 R CA 0.747 56.629 56.100 -0.364 0.000 1.030 213 R CB 0.101 30.203 30.300 -0.329 0.000 0.932 213 R HN 0.588 nan 8.270 nan 0.000 0.477 214 H N -0.594 118.353 119.070 -0.205 0.000 2.996 214 H HA 0.009 4.558 4.556 -0.012 0.000 0.368 214 H C -0.397 174.517 175.328 -0.690 0.000 1.185 214 H CA -0.959 54.825 56.048 -0.441 0.000 1.160 214 H CB 0.945 30.335 29.762 -0.620 0.000 1.820 214 H HN 0.172 nan 8.280 nan 0.000 0.547 215 W N 4.229 124.776 121.300 -1.255 0.000 2.392 215 W HA -0.041 4.613 4.660 -0.009 0.000 0.279 215 W C 0.810 176.471 176.519 -1.430 0.000 1.225 215 W CA 0.901 57.039 57.345 -2.012 0.000 1.233 215 W CB -0.775 27.937 29.460 -1.247 0.000 1.122 215 W HN 0.499 nan 8.180 nan 0.000 0.561 216 N N 1.013 119.232 118.700 -0.801 0.000 2.272 216 N HA -0.189 4.543 4.740 -0.013 0.000 0.185 216 N C 1.437 176.718 175.510 -0.381 0.000 1.014 216 N CA 1.510 54.287 53.050 -0.455 0.000 0.870 216 N CB -0.277 38.007 38.487 -0.340 0.000 0.975 216 N HN 0.425 nan 8.380 nan 0.000 0.433 217 E N 0.072 120.048 120.200 -0.373 0.000 2.268 217 E HA -0.158 4.184 4.350 -0.013 0.000 0.195 217 E C 0.831 177.356 176.600 -0.126 0.000 0.995 217 E CA 0.798 57.113 56.400 -0.143 0.000 0.836 217 E CB -0.043 29.709 29.700 0.087 0.000 0.763 217 E HN 0.706 nan 8.360 nan 0.000 0.491 218 W N -0.573 120.600 121.300 -0.211 0.000 3.239 218 W HA 0.486 5.138 4.660 -0.013 0.000 0.368 218 W C 0.860 177.307 176.519 -0.121 0.000 1.154 218 W CA -0.026 57.160 57.345 -0.265 0.000 1.860 218 W CB -0.044 29.206 29.460 -0.350 0.000 1.094 218 W HN -0.012 nan 8.180 nan 0.000 0.643 219 G N 0.381 109.112 108.800 -0.115 0.000 2.141 219 G HA2 -0.043 3.909 3.960 -0.013 0.000 0.242 219 G HA3 -0.043 3.909 3.960 -0.013 0.000 0.242 219 G C 0.321 175.214 174.900 -0.013 0.000 0.982 219 G CA -0.278 44.827 45.100 0.010 0.000 0.662 219 G HN 0.889 nan 8.290 nan 0.000 0.527 220 A N -0.602 122.019 122.820 -0.332 0.000 2.331 220 A HA 0.753 5.065 4.320 -0.013 0.000 0.283 220 A C 0.680 178.307 177.584 0.071 0.000 1.142 220 A CA 0.288 52.172 52.037 -0.255 0.000 0.812 220 A CB 0.652 19.271 19.000 -0.635 0.000 1.074 220 A HN 0.965 nan 8.150 nan 0.000 0.497 221 F N 1.120 121.079 119.950 0.016 0.000 2.187 221 F HA 0.054 4.573 4.527 -0.013 0.000 0.295 221 F C 1.065 176.997 175.800 0.220 0.000 1.091 221 F CA 1.647 59.707 58.000 0.099 0.000 1.308 221 F CB 0.164 39.191 39.000 0.046 0.000 1.030 221 F HN 0.647 nan 8.300 nan 0.000 0.487 222 Q N 0.163 120.019 119.800 0.094 0.000 2.433 222 Q HA 0.282 4.614 4.340 -0.013 0.000 0.279 222 Q C -2.063 173.597 176.000 -0.567 0.000 1.105 222 Q CA -2.084 53.558 55.803 -0.268 0.000 0.815 222 Q CB 2.055 30.751 28.738 -0.070 0.000 1.403 222 Q HN -0.134 nan 8.270 nan 0.000 0.435 223 P HA -0.056 nan 4.420 nan 0.000 0.253 223 P C -0.639 176.494 177.300 -0.277 0.000 1.508 223 P CA 0.316 62.905 63.100 -0.851 0.000 0.883 223 P CB 0.184 31.091 31.700 -1.322 0.000 1.519 224 Q N 0.953 120.675 119.800 -0.130 0.000 2.286 224 Q HA 0.479 4.811 4.340 -0.013 0.000 0.257 224 Q C -0.782 175.271 176.000 0.089 0.000 0.941 224 Q CA -0.026 55.770 55.803 -0.012 0.000 0.912 224 Q CB 0.500 29.250 28.738 0.021 0.000 1.192 224 Q HN 0.082 nan 8.270 nan 0.000 0.410 225 M N 3.805 123.446 119.600 0.068 0.000 2.322 225 M HA 0.170 4.642 4.480 -0.013 0.000 0.285 225 M C -1.210 175.131 176.300 0.068 0.000 1.119 225 M CA -0.053 55.312 55.300 0.107 0.000 0.953 225 M CB 1.847 34.502 32.600 0.092 0.000 1.701 225 M HN 0.758 nan 8.290 nan 0.000 0.479 226 Q N 1.043 120.913 119.800 0.118 0.000 2.157 226 Q HA 0.257 4.589 4.340 -0.013 0.000 0.235 226 Q C -0.548 175.541 176.000 0.148 0.000 0.803 226 Q CA -0.118 55.767 55.803 0.136 0.000 0.967 226 Q CB 1.581 30.493 28.738 0.291 0.000 1.150 226 Q HN 0.785 nan 8.270 nan 0.000 0.482 227 S N -0.146 115.664 115.700 0.183 0.000 2.596 227 S HA 0.776 5.238 4.470 -0.013 0.000 0.270 227 S C -1.553 173.267 174.600 0.367 0.000 1.155 227 S CA -0.853 57.469 58.200 0.203 0.000 0.827 227 S CB 2.315 65.540 63.200 0.042 0.000 1.130 227 S HN 0.080 nan 8.310 nan 0.000 0.467 228 L N 1.104 122.594 121.223 0.444 0.000 2.641 228 L HA 0.706 5.038 4.340 -0.013 0.000 0.261 228 L C -1.137 176.037 176.870 0.506 0.000 0.926 228 L CA -0.278 54.812 54.840 0.417 0.000 0.917 228 L CB 1.924 44.059 42.059 0.126 0.000 1.361 228 L HN 1.106 nan 8.230 nan 0.000 0.417 229 R N 3.061 123.811 120.500 0.417 0.000 2.837 229 R HA 0.752 5.084 4.340 -0.013 0.000 0.271 229 R C -1.153 175.151 176.300 0.007 0.000 0.993 229 R CA -1.068 55.125 56.100 0.156 0.000 0.931 229 R CB 1.638 31.784 30.300 -0.256 0.000 1.206 229 R HN 0.593 nan 8.270 nan 0.000 0.474 230 R N 1.505 121.737 120.500 -0.448 0.000 2.389 230 R HA 0.232 4.564 4.340 -0.013 0.000 0.295 230 R C -0.277 175.676 176.300 -0.579 0.000 1.075 230 R CA -0.453 55.008 56.100 -1.066 0.000 1.005 230 R CB 0.736 30.093 30.300 -1.571 0.000 0.987 230 R HN 0.404 nan 8.270 nan 0.000 0.452 231 L N 4.446 125.433 121.223 -0.393 0.000 2.283 231 L HA 0.294 4.626 4.340 -0.013 0.000 0.287 231 L C -0.029 176.799 176.870 -0.070 0.000 1.073 231 L CA 0.067 54.830 54.840 -0.128 0.000 0.822 231 L CB 0.397 42.451 42.059 -0.007 0.000 1.186 231 L HN 0.523 nan 8.230 nan 0.000 0.436 232 R N 2.585 123.050 120.500 -0.057 0.000 2.564 232 R HA 0.272 4.604 4.340 -0.013 0.000 0.284 232 R C -1.305 175.037 176.300 0.070 0.000 1.031 232 R CA -0.666 55.437 56.100 0.006 0.000 0.904 232 R CB 2.109 32.371 30.300 -0.064 0.000 1.199 232 R HN 0.450 nan 8.270 nan 0.000 0.443 233 D N 2.547 123.051 120.400 0.173 0.000 2.256 233 D HA 0.095 4.727 4.640 -0.013 0.000 0.240 233 D C 0.354 176.788 176.300 0.223 0.000 1.062 233 D CA -0.208 53.921 54.000 0.216 0.000 0.832 233 D CB 1.668 42.656 40.800 0.315 0.000 1.135 233 D HN 0.368 nan 8.370 nan 0.000 0.484 234 K N 2.620 123.085 120.400 0.109 0.000 2.280 234 K HA -0.116 4.196 4.320 -0.013 0.000 0.202 234 K C 1.342 177.975 176.600 0.055 0.000 1.047 234 K CA 0.903 57.236 56.287 0.076 0.000 0.942 234 K CB 0.335 32.855 32.500 0.035 0.000 0.739 234 K HN 0.545 nan 8.250 nan 0.000 0.457 235 Q N -0.712 119.087 119.800 -0.003 0.000 2.364 235 Q HA -0.144 4.188 4.340 -0.013 0.000 0.207 235 Q C 0.374 176.257 176.000 -0.195 0.000 0.970 235 Q CA 0.875 56.599 55.803 -0.132 0.000 0.888 235 Q CB -0.056 28.541 28.738 -0.236 0.000 0.951 235 Q HN 0.256 nan 8.270 nan 0.000 0.469 236 W N 0.000 121.289 121.300 -0.018 0.000 2.388 236 W HA 0.000 4.652 4.660 -0.013 0.000 0.303 236 W CA 0.000 57.336 57.345 -0.016 0.000 1.226 236 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 236 W HN 0.000 nan 8.180 nan 0.000 0.535