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 3mw2_1_A DATA FIRST_RESID 84 DATA SEQUENCE GSTYIFSKGG GQITYKWPPN DRPSTRADRL AIGFSTVQKE AVLVRVDSSS DATA SEQUENCE GLGDYLELHI HQGKIGVKFN VGTDDIAIEE SNAIINDGKY HVVRFTRSGG DATA SEQUENCE NATLQVDSWP VIERXXXXXX XXXXLAIARQ RIPYRLGRVV DEWLLDKGRQ DATA SEQUENCE LTIFNSQATI IIGGKEQGQP FQGQLSGLYY NGLKVLNMAA ENDANIAIVG DATA SEQUENCE NVRLV 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 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 84 G C 0.000 174.901 174.900 0.001 0.000 0.946 84 G CA 0.000 45.108 45.100 0.013 0.000 0.502 85 S N 2.180 117.897 115.700 0.028 0.000 2.443 85 S HA 0.533 5.002 4.470 -0.001 0.000 0.284 85 S C -0.293 174.322 174.600 0.025 0.000 1.206 85 S CA 0.242 58.440 58.200 -0.002 0.000 1.074 85 S CB 0.846 64.081 63.200 0.059 0.000 0.963 85 S HN 0.407 nan 8.310 nan 0.000 0.501 86 T N 4.256 118.765 114.554 -0.076 0.000 2.797 86 T HA 0.443 4.792 4.350 -0.001 0.000 0.279 86 T C -0.921 173.710 174.700 -0.115 0.000 0.991 86 T CA -0.312 61.795 62.100 0.011 0.000 0.979 86 T CB 0.488 69.366 68.868 0.017 0.000 0.943 86 T HN 0.415 nan 8.240 nan 0.000 0.444 87 Y N 2.333 122.727 120.300 0.156 0.000 2.352 87 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 87 Y C 0.110 176.155 175.900 0.241 0.000 0.992 87 Y CA -1.426 56.756 58.100 0.135 0.000 1.100 87 Y CB 1.113 39.640 38.460 0.112 0.000 1.192 87 Y HN 0.413 nan 8.280 nan 0.000 0.458 88 I N 4.411 125.142 120.570 0.269 0.000 2.315 88 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 88 I C -0.648 175.616 176.117 0.245 0.000 1.006 88 I CA -0.905 60.569 61.300 0.290 0.000 1.265 88 I CB -0.184 37.908 38.000 0.153 0.000 1.387 88 I HN 0.494 nan 8.210 nan 0.000 0.475 89 F N 4.551 124.648 119.950 0.245 0.000 2.350 89 F HA 0.278 4.804 4.527 -0.002 0.000 0.365 89 F C 1.170 177.030 175.800 0.100 0.000 1.122 89 F CA -0.059 58.061 58.000 0.199 0.000 1.139 89 F CB 0.876 40.069 39.000 0.322 0.000 1.220 89 F HN 0.437 nan 8.300 nan 0.000 0.499 90 S N 2.128 117.925 115.700 0.163 0.000 2.646 90 S HA 0.209 4.679 4.470 -0.001 0.000 0.273 90 S C 0.004 174.652 174.600 0.081 0.000 1.168 90 S CA -1.019 57.240 58.200 0.097 0.000 1.013 90 S CB 0.541 63.775 63.200 0.055 0.000 1.098 90 S HN 0.520 nan 8.310 nan 0.000 0.544 91 K N 0.288 120.717 120.400 0.048 0.000 2.491 91 K HA 0.245 4.564 4.320 -0.001 0.000 0.279 91 K C 1.020 177.645 176.600 0.041 0.000 1.026 91 K CA 0.959 57.267 56.287 0.035 0.000 1.070 91 K CB -0.410 32.103 32.500 0.022 0.000 0.887 91 K HN 0.857 nan 8.250 nan 0.000 0.481 92 G N 2.309 111.135 108.800 0.044 0.000 2.238 92 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 92 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 92 G C 0.485 175.428 174.900 0.071 0.000 0.996 92 G CA -0.153 44.973 45.100 0.045 0.000 0.632 92 G HN 1.417 nan 8.290 nan 0.000 0.503 93 G N -1.116 107.750 108.800 0.110 0.000 2.828 93 G HA2 0.513 4.473 3.960 -0.001 0.000 0.463 93 G HA3 0.513 4.473 3.960 -0.001 0.000 0.463 93 G C 0.726 175.738 174.900 0.186 0.000 1.394 93 G CA 0.743 45.958 45.100 0.192 0.000 0.862 93 G HN 2.454 nan 8.290 nan 0.000 0.540 94 G N -1.556 107.423 108.800 0.298 0.000 2.619 94 G HA2 0.820 4.779 3.960 -0.001 0.000 0.305 94 G HA3 0.820 4.779 3.960 -0.001 0.000 0.305 94 G C -1.128 173.939 174.900 0.278 0.000 1.330 94 G CA 0.698 45.897 45.100 0.166 0.000 0.789 94 G HN 1.357 nan 8.290 nan 0.000 0.487 95 Q N -0.587 119.295 119.800 0.136 0.000 2.313 95 Q HA 0.562 4.901 4.340 -0.001 0.000 0.260 95 Q C -1.830 174.194 176.000 0.040 0.000 0.972 95 Q CA -0.602 55.295 55.803 0.157 0.000 0.886 95 Q CB 2.056 30.847 28.738 0.089 0.000 1.373 95 Q HN 0.529 nan 8.270 nan 0.000 0.416 96 I N 2.973 123.579 120.570 0.061 0.000 2.362 96 I HA 0.403 4.573 4.170 -0.001 0.000 0.289 96 I C -0.559 175.548 176.117 -0.017 0.000 0.994 96 I CA -0.503 60.770 61.300 -0.045 0.000 1.158 96 I CB 2.116 40.037 38.000 -0.131 0.000 1.315 96 I HN 0.507 nan 8.210 nan 0.000 0.451 97 T N 5.311 119.847 114.554 -0.030 0.000 2.797 97 T HA 0.340 4.689 4.350 -0.001 0.000 0.279 97 T C -1.062 173.622 174.700 -0.026 0.000 0.991 97 T CA -0.409 61.679 62.100 -0.020 0.000 0.979 97 T CB 0.919 69.772 68.868 -0.025 0.000 0.943 97 T HN 0.317 nan 8.240 nan 0.000 0.444 98 Y N 2.836 123.034 120.300 -0.171 0.000 2.331 98 Y HA 0.512 5.061 4.550 -0.002 0.000 0.338 98 Y C -0.222 175.523 175.900 -0.259 0.000 0.992 98 Y CA -0.794 57.155 58.100 -0.252 0.000 1.121 98 Y CB 0.821 39.052 38.460 -0.381 0.000 1.184 98 Y HN 0.417 nan 8.280 nan 0.000 0.469 99 K N 6.724 126.686 120.400 -0.730 0.000 2.339 99 K HA 0.150 4.469 4.320 -0.001 0.000 0.264 99 K C -0.999 175.244 176.600 -0.594 0.000 0.986 99 K CA -0.688 55.349 56.287 -0.417 0.000 0.866 99 K CB 1.028 33.400 32.500 -0.214 0.000 1.103 99 K HN 0.629 nan 8.250 nan 0.000 0.441 100 W N 3.677 124.866 121.300 -0.186 0.000 2.257 100 W HA 0.032 4.691 4.660 -0.003 0.000 0.337 100 W C -1.944 174.520 176.519 -0.092 0.000 1.321 100 W CA -1.536 55.789 57.345 -0.033 0.000 1.267 100 W CB -0.100 29.417 29.460 0.094 0.000 1.187 100 W HN 0.291 nan 8.180 nan 0.000 0.565 101 P HA -0.074 nan 4.420 nan 0.000 0.262 101 P C -1.399 175.960 177.300 0.098 0.000 1.182 101 P CA -0.373 62.771 63.100 0.074 0.000 0.761 101 P CB 0.028 31.774 31.700 0.076 0.000 0.795 102 P HA -0.223 nan 4.420 nan 0.000 0.231 102 P C 0.607 177.928 177.300 0.034 0.000 1.154 102 P CA 1.381 64.508 63.100 0.045 0.000 0.762 102 P CB 0.122 31.837 31.700 0.025 0.000 0.790 103 N N -0.662 118.062 118.700 0.040 0.000 2.166 103 N HA -0.005 4.735 4.740 -0.001 0.000 0.213 103 N C 0.275 175.799 175.510 0.022 0.000 1.222 103 N CA 0.055 53.119 53.050 0.023 0.000 0.900 103 N CB 0.597 39.099 38.487 0.025 0.000 1.055 103 N HN -0.161 nan 8.380 nan 0.000 0.515 104 D N 0.518 120.948 120.400 0.050 0.000 2.462 104 D HA 0.175 4.814 4.640 -0.001 0.000 0.221 104 D C -0.154 176.121 176.300 -0.041 0.000 1.173 104 D CA -0.164 53.863 54.000 0.046 0.000 0.831 104 D CB 0.434 41.316 40.800 0.137 0.000 1.001 104 D HN 0.067 nan 8.370 nan 0.000 0.499 105 R N 2.365 122.816 120.500 -0.082 0.000 2.633 105 R HA 0.045 4.384 4.340 -0.001 0.000 0.357 105 R C -2.113 173.959 176.300 -0.380 0.000 0.923 105 R CA -0.527 55.412 56.100 -0.268 0.000 1.046 105 R CB 0.137 30.346 30.300 -0.151 0.000 0.924 105 R HN 0.107 nan 8.270 nan 0.000 0.413 106 P HA 0.137 nan 4.420 nan 0.000 0.276 106 P C -0.893 176.158 177.300 -0.415 0.000 1.244 106 P CA -0.445 62.385 63.100 -0.451 0.000 0.801 106 P CB 1.404 32.818 31.700 -0.478 0.000 1.006 107 S N 0.118 115.663 115.700 -0.259 0.000 2.561 107 S HA 0.609 5.079 4.470 -0.001 0.000 0.303 107 S C -0.337 174.189 174.600 -0.122 0.000 1.110 107 S CA -0.489 57.595 58.200 -0.193 0.000 1.034 107 S CB 1.246 64.378 63.200 -0.115 0.000 1.010 107 S HN 0.658 nan 8.310 nan 0.000 0.482 108 T N -0.274 114.234 114.554 -0.078 0.000 2.893 108 T HA 0.537 4.886 4.350 -0.001 0.000 0.291 108 T C 0.583 175.300 174.700 0.028 0.000 1.028 108 T CA -0.965 61.116 62.100 -0.032 0.000 0.995 108 T CB 2.126 70.966 68.868 -0.045 0.000 1.051 108 T HN 0.453 nan 8.240 nan 0.000 0.470 109 R N 0.808 121.312 120.500 0.007 0.000 2.100 109 R HA 0.417 4.756 4.340 -0.001 0.000 0.220 109 R C 0.684 176.982 176.300 -0.004 0.000 1.091 109 R CA 0.662 56.770 56.100 0.013 0.000 0.986 109 R CB -0.105 30.198 30.300 0.004 0.000 0.888 109 R HN 0.856 nan 8.270 nan 0.000 0.444 110 A N 0.714 123.519 122.820 -0.025 0.000 2.374 110 A HA 0.499 4.818 4.320 -0.001 0.000 0.317 110 A C -1.597 175.950 177.584 -0.063 0.000 1.094 110 A CA -0.829 51.172 52.037 -0.059 0.000 0.765 110 A CB 1.355 20.317 19.000 -0.064 0.000 1.268 110 A HN 0.173 nan 8.150 nan 0.000 0.438 111 D N 0.773 121.119 120.400 -0.089 0.000 2.671 111 D HA 0.513 5.152 4.640 -0.001 0.000 0.232 111 D C -0.817 175.436 176.300 -0.079 0.000 1.114 111 D CA -0.284 53.676 54.000 -0.067 0.000 0.858 111 D CB 1.871 42.742 40.800 0.119 0.000 1.544 111 D HN 0.525 nan 8.370 nan 0.000 0.471 112 R N 1.038 121.510 120.500 -0.047 0.000 2.476 112 R HA 0.593 4.932 4.340 -0.001 0.000 0.305 112 R C -1.086 175.360 176.300 0.243 0.000 0.965 112 R CA -0.954 55.188 56.100 0.069 0.000 0.867 112 R CB 2.123 32.473 30.300 0.083 0.000 1.176 112 R HN 0.208 nan 8.270 nan 0.000 0.447 113 L N 2.063 123.495 121.223 0.349 0.000 2.385 113 L HA 0.775 5.115 4.340 -0.001 0.000 0.273 113 L C -1.303 175.748 176.870 0.302 0.000 0.990 113 L CA -0.294 54.806 54.840 0.433 0.000 0.821 113 L CB 2.030 44.372 42.059 0.472 0.000 1.279 113 L HN 0.831 nan 8.230 nan 0.000 0.412 114 A N 5.737 128.732 122.820 0.292 0.000 2.414 114 A HA 0.884 5.203 4.320 -0.001 0.000 0.306 114 A C -1.408 176.292 177.584 0.194 0.000 1.054 114 A CA -0.486 51.667 52.037 0.193 0.000 0.724 114 A CB 1.331 20.400 19.000 0.114 0.000 1.267 114 A HN 0.793 nan 8.150 nan 0.000 0.418 115 I N 0.882 121.550 120.570 0.164 0.000 2.787 115 I HA 0.612 4.782 4.170 -0.001 0.000 0.294 115 I C 0.116 176.341 176.117 0.180 0.000 1.365 115 I CA -0.415 60.984 61.300 0.165 0.000 1.029 115 I CB 2.134 40.202 38.000 0.114 0.000 1.313 115 I HN 0.862 nan 8.210 nan 0.000 0.431 116 G N 5.067 113.980 108.800 0.188 0.000 2.412 116 G HA2 0.689 4.649 3.960 -0.001 0.000 0.318 116 G HA3 0.689 4.649 3.960 -0.001 0.000 0.318 116 G C -1.395 173.639 174.900 0.223 0.000 1.146 116 G CA -0.367 44.775 45.100 0.069 0.000 0.882 116 G HN 0.644 nan 8.290 nan 0.000 0.501 117 F N -0.340 119.601 119.950 -0.015 0.000 2.678 117 F HA 0.777 5.304 4.527 0.001 0.000 0.308 117 F C -0.582 175.366 175.800 0.246 0.000 1.118 117 F CA -1.419 56.672 58.000 0.152 0.000 0.959 117 F CB 1.608 40.659 39.000 0.086 0.000 1.305 117 F HN 0.649 nan 8.300 nan 0.000 0.443 118 S N 1.022 117.038 115.700 0.526 0.000 2.548 118 S HA 0.833 5.303 4.470 -0.001 0.000 0.276 118 S C -1.000 173.900 174.600 0.500 0.000 1.129 118 S CA -0.513 57.937 58.200 0.416 0.000 0.931 118 S CB 1.675 65.014 63.200 0.230 0.000 1.068 118 S HN 1.218 nan 8.310 nan 0.000 0.480 119 T N -0.218 114.582 114.554 0.410 0.000 2.786 119 T HA 0.490 4.840 4.350 -0.001 0.000 0.316 119 T C -0.075 174.706 174.700 0.136 0.000 1.503 119 T CA 0.000 62.200 62.100 0.167 0.000 1.019 119 T CB 1.378 70.280 68.868 0.057 0.000 1.415 119 T HN 1.513 nan 8.240 nan 0.000 0.496 120 V N 0.456 120.390 119.914 0.033 0.000 3.528 120 V HA 0.498 4.618 4.120 -0.001 0.000 0.294 120 V C 0.532 176.630 176.094 0.007 0.000 1.404 120 V CA -0.030 62.293 62.300 0.037 0.000 1.065 120 V CB -0.349 31.488 31.823 0.023 0.000 0.904 120 V HN 0.756 nan 8.190 nan 0.000 0.435 121 Q N 1.160 120.944 119.800 -0.026 0.000 2.332 121 Q HA 0.232 4.571 4.340 -0.001 0.000 0.263 121 Q C 1.052 177.042 176.000 -0.017 0.000 0.979 121 Q CA 0.011 55.788 55.803 -0.043 0.000 0.885 121 Q CB 1.548 30.231 28.738 -0.092 0.000 1.218 121 Q HN 0.368 nan 8.270 nan 0.000 0.405 122 K N 1.594 121.977 120.400 -0.028 0.000 2.097 122 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 122 K C -0.186 176.386 176.600 -0.046 0.000 1.050 122 K CA 1.157 57.419 56.287 -0.042 0.000 0.938 122 K CB 0.497 32.962 32.500 -0.058 0.000 0.718 122 K HN 0.547 nan 8.250 nan 0.000 0.442 123 E N -0.689 119.495 120.200 -0.028 0.000 2.275 123 E HA 0.505 4.854 4.350 -0.001 0.000 0.270 123 E C -1.475 175.131 176.600 0.009 0.000 0.882 123 E CA -0.535 55.863 56.400 -0.003 0.000 0.758 123 E CB 2.194 31.894 29.700 -0.000 0.000 1.195 123 E HN 0.203 nan 8.360 nan 0.000 0.419 124 A N 1.478 124.320 122.820 0.037 0.000 2.597 124 A HA 0.561 4.881 4.320 -0.001 0.000 0.292 124 A C -1.476 176.156 177.584 0.080 0.000 1.057 124 A CA -0.605 51.471 52.037 0.065 0.000 0.674 124 A CB 1.338 20.411 19.000 0.121 0.000 1.278 124 A HN 0.223 nan 8.150 nan 0.000 0.416 125 V N 2.017 121.972 119.914 0.068 0.000 2.459 125 V HA 0.393 4.513 4.120 -0.001 0.000 0.295 125 V C 0.338 176.410 176.094 -0.036 0.000 1.029 125 V CA -0.181 62.145 62.300 0.043 0.000 0.874 125 V CB 1.206 33.046 31.823 0.028 0.000 0.985 125 V HN 0.854 nan 8.190 nan 0.000 0.438 126 L N 5.157 126.295 121.223 -0.143 0.000 2.265 126 L HA 0.334 4.673 4.340 -0.001 0.000 0.195 126 L C 0.305 177.003 176.870 -0.288 0.000 1.083 126 L CA 1.190 55.813 54.840 -0.360 0.000 0.798 126 L CB 0.113 41.895 42.059 -0.462 0.000 0.989 126 L HN 0.461 nan 8.230 nan 0.000 0.472 127 V N -0.747 119.048 119.914 -0.199 0.000 2.789 127 V HA 0.582 4.701 4.120 -0.001 0.000 0.311 127 V C -0.789 175.247 176.094 -0.097 0.000 1.073 127 V CA -0.765 61.447 62.300 -0.148 0.000 0.921 127 V CB 2.323 34.056 31.823 -0.149 0.000 1.009 127 V HN 0.262 nan 8.190 nan 0.000 0.426 128 R N 2.367 122.832 120.500 -0.059 0.000 2.515 128 R HA 0.702 5.042 4.340 -0.001 0.000 0.291 128 R C -2.060 174.258 176.300 0.031 0.000 1.046 128 R CA -0.377 55.725 56.100 0.004 0.000 0.914 128 R CB 2.079 32.395 30.300 0.028 0.000 1.191 128 R HN 0.549 nan 8.270 nan 0.000 0.435 129 V N 4.437 124.402 119.914 0.085 0.000 2.333 129 V HA 0.338 4.457 4.120 -0.001 0.000 0.274 129 V C -0.218 176.123 176.094 0.412 0.000 1.028 129 V CA -0.546 61.872 62.300 0.196 0.000 0.851 129 V CB 1.236 33.159 31.823 0.167 0.000 1.000 129 V HN 0.759 nan 8.190 nan 0.000 0.456 130 D N 2.641 123.236 120.400 0.326 0.000 2.181 130 D HA 0.452 5.092 4.640 -0.001 0.000 0.248 130 D C 0.221 176.697 176.300 0.293 0.000 1.020 130 D CA -0.061 54.136 54.000 0.329 0.000 0.891 130 D CB 2.354 43.270 40.800 0.193 0.000 1.187 130 D HN 0.623 nan 8.370 nan 0.000 0.443 131 S N 0.407 116.293 115.700 0.309 0.000 2.661 131 S HA 0.309 4.778 4.470 -0.001 0.000 0.265 131 S C 0.446 175.111 174.600 0.109 0.000 1.225 131 S CA -0.759 57.539 58.200 0.164 0.000 0.986 131 S CB 0.918 64.251 63.200 0.222 0.000 1.008 131 S HN 0.319 nan 8.310 nan 0.000 0.565 132 S N 1.521 117.255 115.700 0.056 0.000 2.559 132 S HA 0.150 4.619 4.470 -0.001 0.000 0.282 132 S C 0.347 174.981 174.600 0.056 0.000 1.336 132 S CA -0.408 57.820 58.200 0.047 0.000 1.037 132 S CB -0.046 63.167 63.200 0.022 0.000 0.853 132 S HN 0.716 nan 8.310 nan 0.000 0.523 133 S N 1.623 117.350 115.700 0.045 0.000 2.558 133 S HA 0.372 4.842 4.470 -0.001 0.000 0.293 133 S C 1.490 176.112 174.600 0.036 0.000 1.292 133 S CA 0.375 58.598 58.200 0.039 0.000 1.063 133 S CB 0.206 63.423 63.200 0.029 0.000 0.831 133 S HN 1.245 nan 8.310 nan 0.000 0.499 134 G N 1.641 110.463 108.800 0.037 0.000 2.176 134 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.232 134 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.232 134 G C -0.168 174.759 174.900 0.045 0.000 0.986 134 G CA -0.192 44.929 45.100 0.034 0.000 0.643 134 G HN 0.582 nan 8.290 nan 0.000 0.522 135 L N 0.005 121.265 121.223 0.062 0.000 2.346 135 L HA 0.683 5.023 4.340 -0.001 0.000 0.274 135 L C 1.618 178.554 176.870 0.111 0.000 1.007 135 L CA -0.421 54.468 54.840 0.083 0.000 0.818 135 L CB 1.797 43.911 42.059 0.092 0.000 1.284 135 L HN 0.074 nan 8.230 nan 0.000 0.424 136 G N -0.062 108.810 108.800 0.120 0.000 2.623 136 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.214 136 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.214 136 G C 0.197 175.247 174.900 0.250 0.000 1.138 136 G CA -0.128 45.065 45.100 0.155 0.000 0.794 136 G HN 0.594 nan 8.290 nan 0.000 0.535 137 D N 0.232 120.774 120.400 0.236 0.000 2.458 137 D HA 0.411 5.051 4.640 -0.001 0.000 0.243 137 D C -0.170 176.336 176.300 0.345 0.000 1.146 137 D CA 0.473 54.618 54.000 0.241 0.000 0.877 137 D CB 0.421 41.465 40.800 0.406 0.000 1.176 137 D HN 0.526 nan 8.370 nan 0.000 0.461 138 Y N -0.048 120.176 120.300 -0.128 0.000 2.656 138 Y HA 0.622 5.173 4.550 0.002 0.000 0.334 138 Y C -2.232 173.446 175.900 -0.370 0.000 1.179 138 Y CA -1.590 56.436 58.100 -0.123 0.000 1.050 138 Y CB 0.983 39.446 38.460 0.005 0.000 1.308 138 Y HN 0.227 nan 8.280 nan 0.000 0.456 139 L N 2.198 123.341 121.223 -0.133 0.000 2.470 139 L HA 0.624 4.964 4.340 -0.001 0.000 0.268 139 L C -1.518 175.365 176.870 0.021 0.000 0.964 139 L CA -0.361 54.362 54.840 -0.194 0.000 0.839 139 L CB 2.171 44.108 42.059 -0.203 0.000 1.276 139 L HN 0.885 nan 8.230 nan 0.000 0.403 140 E N 4.301 124.502 120.200 0.001 0.000 2.246 140 E HA 0.458 4.808 4.350 -0.001 0.000 0.266 140 E C -1.937 174.528 176.600 -0.225 0.000 0.880 140 E CA -0.865 55.541 56.400 0.011 0.000 0.762 140 E CB 1.885 31.718 29.700 0.222 0.000 1.180 140 E HN 0.658 nan 8.360 nan 0.000 0.416 141 L N 5.869 126.948 121.223 -0.240 0.000 2.272 141 L HA 0.470 4.809 4.340 -0.001 0.000 0.289 141 L C -1.234 175.497 176.870 -0.232 0.000 1.032 141 L CA 0.023 54.661 54.840 -0.337 0.000 0.810 141 L CB 0.562 42.457 42.059 -0.273 0.000 1.205 141 L HN 0.691 nan 8.230 nan 0.000 0.422 142 H N 3.183 122.173 119.070 -0.134 0.000 2.960 142 H HA 0.720 5.275 4.556 -0.002 0.000 0.338 142 H C -1.389 173.876 175.328 -0.104 0.000 1.261 142 H CA -1.304 54.681 56.048 -0.105 0.000 1.136 142 H CB 0.817 30.546 29.762 -0.055 0.000 1.875 142 H HN 0.434 nan 8.280 nan 0.000 0.550 143 I N 1.112 121.793 120.570 0.185 0.000 2.436 143 I HA 0.303 4.473 4.170 -0.001 0.000 0.289 143 I C -1.051 175.157 176.117 0.152 0.000 1.010 143 I CA -0.479 60.891 61.300 0.116 0.000 1.098 143 I CB 1.427 39.425 38.000 -0.003 0.000 1.266 143 I HN 0.643 nan 8.210 nan 0.000 0.434 144 H N 5.408 124.504 119.070 0.043 0.000 2.589 144 H HA 0.320 4.876 4.556 0.000 0.000 0.351 144 H C -0.625 174.698 175.328 -0.007 0.000 1.074 144 H CA -0.372 55.661 56.048 -0.026 0.000 1.203 144 H CB 1.216 30.934 29.762 -0.073 0.000 1.558 144 H HN 0.549 nan 8.280 nan 0.000 0.522 145 Q N 3.562 123.093 119.800 -0.450 0.000 2.453 145 Q HA -0.249 4.090 4.340 -0.001 0.000 0.294 145 Q C 0.914 176.846 176.000 -0.115 0.000 1.295 145 Q CA 1.040 56.663 55.803 -0.299 0.000 0.853 145 Q CB -1.510 27.032 28.738 -0.328 0.000 1.193 145 Q HN 1.263 nan 8.270 nan 0.000 0.461 146 G N -0.818 107.942 108.800 -0.066 0.000 2.179 146 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 146 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 146 G C -0.030 174.870 174.900 0.001 0.000 0.977 146 G CA 0.666 45.756 45.100 -0.017 0.000 0.641 146 G HN 0.289 nan 8.290 nan 0.000 0.533 147 K N -0.271 120.134 120.400 0.008 0.000 2.270 147 K HA 0.698 5.017 4.320 -0.001 0.000 0.255 147 K C -0.279 176.344 176.600 0.039 0.000 0.936 147 K CA -1.025 55.275 56.287 0.023 0.000 0.809 147 K CB 2.342 34.861 32.500 0.031 0.000 1.131 147 K HN 0.155 nan 8.250 nan 0.000 0.427 148 I N 1.599 122.175 120.570 0.010 0.000 2.519 148 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 148 I C 0.106 176.212 176.117 -0.019 0.000 1.047 148 I CA 0.820 62.101 61.300 -0.031 0.000 1.381 148 I CB 0.871 38.844 38.000 -0.045 0.000 1.417 148 I HN 0.713 nan 8.210 nan 0.000 0.540 149 G N 5.224 113.968 108.800 -0.094 0.000 2.623 149 G HA2 0.610 4.570 3.960 -0.001 0.000 0.290 149 G HA3 0.610 4.570 3.960 -0.001 0.000 0.290 149 G C -2.126 172.523 174.900 -0.420 0.000 1.437 149 G CA -0.561 44.454 45.100 -0.141 0.000 0.798 149 G HN 0.509 nan 8.290 nan 0.000 0.488 150 V N 0.242 119.952 119.914 -0.339 0.000 2.709 150 V HA 0.668 4.787 4.120 -0.001 0.000 0.308 150 V C -0.319 175.642 176.094 -0.223 0.000 1.062 150 V CA -0.864 61.170 62.300 -0.443 0.000 0.901 150 V CB 1.953 33.408 31.823 -0.613 0.000 1.003 150 V HN 0.807 nan 8.190 nan 0.000 0.425 151 K N 4.131 124.423 120.400 -0.179 0.000 2.324 151 K HA 0.792 5.112 4.320 -0.001 0.000 0.253 151 K C -1.457 175.094 176.600 -0.082 0.000 0.932 151 K CA -0.499 55.766 56.287 -0.036 0.000 0.799 151 K CB 1.756 34.348 32.500 0.153 0.000 1.154 151 K HN 0.613 nan 8.250 nan 0.000 0.425 152 F N 0.379 120.093 119.950 -0.393 0.000 2.643 152 F HA 0.586 5.113 4.527 -0.002 0.000 0.314 152 F C -1.193 174.174 175.800 -0.722 0.000 1.096 152 F CA -1.072 56.495 58.000 -0.722 0.000 0.953 152 F CB 1.518 40.218 39.000 -0.500 0.000 1.345 152 F HN 0.296 nan 8.300 nan 0.000 0.468 153 N N 0.827 119.087 118.700 -0.733 0.000 2.310 153 N HA 0.487 5.226 4.740 -0.001 0.000 0.292 153 N C -1.356 174.026 175.510 -0.214 0.000 1.049 153 N CA -0.485 52.312 53.050 -0.420 0.000 0.849 153 N CB 2.566 40.864 38.487 -0.316 0.000 1.532 153 N HN 0.924 nan 8.380 nan 0.000 0.479 154 V N 0.285 120.165 119.914 -0.056 0.000 2.711 154 V HA 0.679 4.799 4.120 -0.001 0.000 0.335 154 V C 0.599 176.722 176.094 0.049 0.000 1.235 154 V CA 0.053 62.370 62.300 0.027 0.000 1.250 154 V CB -0.180 31.700 31.823 0.094 0.000 1.469 154 V HN 0.898 nan 8.190 nan 0.000 0.646 155 G N 1.353 110.175 108.800 0.036 0.000 2.733 155 G HA2 0.253 4.213 3.960 -0.001 0.000 0.686 155 G HA3 0.253 4.213 3.960 -0.001 0.000 0.686 155 G C 0.253 175.160 174.900 0.011 0.000 1.373 155 G CA -0.061 45.060 45.100 0.034 0.000 0.838 155 G HN 2.697 nan 8.290 nan 0.000 0.588 156 T N -2.157 112.403 114.554 0.010 0.000 14.138 156 T HA -0.281 4.068 4.350 -0.001 0.000 0.419 156 T C 0.178 174.864 174.700 -0.023 0.000 1.441 156 T CA 1.789 63.886 62.100 -0.004 0.000 2.333 156 T CB -1.340 67.525 68.868 -0.004 0.000 2.759 156 T HN 1.840 nan 8.240 nan 0.000 0.267 157 D N 2.935 123.308 120.400 -0.046 0.000 2.302 157 D HA 0.435 5.074 4.640 -0.001 0.000 0.248 157 D C -0.205 176.014 176.300 -0.135 0.000 1.094 157 D CA -0.334 53.624 54.000 -0.071 0.000 0.897 157 D CB 0.534 41.291 40.800 -0.070 0.000 1.200 157 D HN 0.471 nan 8.370 nan 0.000 0.429 158 D N 1.121 121.446 120.400 -0.126 0.000 2.458 158 D HA 0.149 4.789 4.640 -0.001 0.000 0.243 158 D C 0.027 176.144 176.300 -0.304 0.000 1.146 158 D CA 0.379 54.259 54.000 -0.200 0.000 0.877 158 D CB 0.642 41.399 40.800 -0.071 0.000 1.176 158 D HN 0.223 nan 8.370 nan 0.000 0.461 159 I N 1.723 121.948 120.570 -0.574 0.000 2.406 159 I HA 0.468 4.637 4.170 -0.001 0.000 0.290 159 I C -0.051 175.702 176.117 -0.607 0.000 0.999 159 I CA -0.783 60.107 61.300 -0.683 0.000 1.124 159 I CB 1.838 39.184 38.000 -1.089 0.000 1.289 159 I HN 0.265 nan 8.210 nan 0.000 0.441 160 A N 7.446 130.099 122.820 -0.280 0.000 2.330 160 A HA 0.855 5.175 4.320 -0.001 0.000 0.327 160 A C -0.961 176.606 177.584 -0.029 0.000 1.155 160 A CA -0.540 51.425 52.037 -0.120 0.000 0.803 160 A CB 1.315 20.282 19.000 -0.056 0.000 1.208 160 A HN 0.756 nan 8.150 nan 0.000 0.477 161 I N 1.236 121.833 120.570 0.044 0.000 2.499 161 I HA 0.525 4.695 4.170 -0.001 0.000 0.288 161 I C -0.821 175.326 176.117 0.050 0.000 1.048 161 I CA -0.168 61.177 61.300 0.076 0.000 1.062 161 I CB 1.453 39.553 38.000 0.168 0.000 1.238 161 I HN 0.824 nan 8.210 nan 0.000 0.426 162 E N 5.420 125.645 120.200 0.042 0.000 2.293 162 E HA 0.262 4.611 4.350 -0.001 0.000 0.270 162 E C -1.456 175.164 176.600 0.035 0.000 0.879 162 E CA -0.722 55.702 56.400 0.040 0.000 0.756 162 E CB 1.907 31.643 29.700 0.060 0.000 1.208 162 E HN 0.509 nan 8.360 nan 0.000 0.428 163 E N 1.957 122.174 120.200 0.029 0.000 1.963 163 E HA 0.116 4.466 4.350 -0.001 0.000 0.274 163 E C -0.305 176.306 176.600 0.019 0.000 1.061 163 E CA -0.096 56.316 56.400 0.019 0.000 0.847 163 E CB 0.453 30.160 29.700 0.012 0.000 1.083 163 E HN 0.419 nan 8.360 nan 0.000 0.402 164 S N 3.117 118.830 115.700 0.021 0.000 2.575 164 S HA 0.134 4.604 4.470 -0.001 0.000 0.215 164 S C 0.889 175.496 174.600 0.012 0.000 0.966 164 S CA -0.311 57.902 58.200 0.022 0.000 0.911 164 S CB 0.024 63.241 63.200 0.029 0.000 0.780 164 S HN 0.418 nan 8.310 nan 0.000 0.514 165 N N 1.910 120.614 118.700 0.006 0.000 2.432 165 N HA 0.228 4.967 4.740 -0.001 0.000 0.174 165 N C 0.500 176.006 175.510 -0.006 0.000 1.037 165 N CA 0.577 53.628 53.050 0.002 0.000 0.892 165 N CB 0.083 38.573 38.487 0.004 0.000 1.049 165 N HN 0.494 nan 8.380 nan 0.000 0.442 166 A N 1.504 124.313 122.820 -0.018 0.000 2.320 166 A HA 0.468 4.787 4.320 -0.001 0.000 0.287 166 A C 0.100 177.662 177.584 -0.037 0.000 1.181 166 A CA -0.350 51.664 52.037 -0.038 0.000 0.831 166 A CB 0.051 19.007 19.000 -0.073 0.000 1.102 166 A HN 0.131 nan 8.150 nan 0.000 0.513 167 I N 3.690 124.243 120.570 -0.028 0.000 2.337 167 I HA 0.106 4.275 4.170 -0.001 0.000 0.291 167 I C 0.504 176.595 176.117 -0.045 0.000 1.046 167 I CA -0.066 61.224 61.300 -0.018 0.000 1.324 167 I CB 1.051 39.053 38.000 0.003 0.000 1.409 167 I HN 0.749 nan 8.210 nan 0.000 0.494 168 I N 2.701 123.236 120.570 -0.058 0.000 4.082 168 I HA 0.145 4.315 4.170 -0.001 0.000 0.337 168 I C 0.786 176.993 176.117 0.150 0.000 1.352 168 I CA 0.059 61.248 61.300 -0.186 0.000 1.097 168 I CB -0.388 37.459 38.000 -0.255 0.000 1.048 168 I HN 0.501 nan 8.210 nan 0.000 0.393 169 N N 1.718 120.506 118.700 0.147 0.000 3.209 169 N HA 0.026 4.766 4.740 -0.001 0.000 0.309 169 N C -0.308 175.292 175.510 0.150 0.000 1.384 169 N CA -0.044 53.112 53.050 0.177 0.000 1.173 169 N CB -0.229 38.316 38.487 0.096 0.000 1.460 169 N HN 0.494 nan 8.380 nan 0.000 0.534 170 D N -1.627 118.896 120.400 0.205 0.000 2.501 170 D HA 0.183 4.822 4.640 -0.001 0.000 0.224 170 D C 1.118 177.495 176.300 0.128 0.000 1.202 170 D CA -0.206 53.883 54.000 0.148 0.000 0.829 170 D CB -0.341 40.552 40.800 0.155 0.000 1.023 170 D HN 0.320 nan 8.370 nan 0.000 0.499 171 G N 0.556 109.443 108.800 0.146 0.000 2.166 171 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 171 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 171 G C 0.188 175.138 174.900 0.083 0.000 0.986 171 G CA 0.410 45.576 45.100 0.112 0.000 0.683 171 G HN 0.374 nan 8.290 nan 0.000 0.527 172 K N -0.926 119.509 120.400 0.058 0.000 2.185 172 K HA 0.489 4.809 4.320 -0.001 0.000 0.240 172 K C -0.270 176.161 176.600 -0.281 0.000 0.983 172 K CA -1.189 55.053 56.287 -0.075 0.000 0.873 172 K CB 1.196 33.636 32.500 -0.099 0.000 1.118 172 K HN 0.084 nan 8.250 nan 0.000 0.441 173 Y N 2.233 122.301 120.300 -0.388 0.000 2.425 173 Y HA 0.038 4.587 4.550 -0.001 0.000 0.331 173 Y C -0.112 175.389 175.900 -0.666 0.000 1.157 173 Y CA 0.712 58.566 58.100 -0.409 0.000 1.372 173 Y CB 0.390 38.703 38.460 -0.245 0.000 1.253 173 Y HN 0.394 nan 8.280 nan 0.000 0.536 174 H N 3.635 122.149 119.070 -0.927 0.000 2.961 174 H HA 0.501 5.057 4.556 -0.001 0.000 0.371 174 H C -1.338 173.471 175.328 -0.865 0.000 1.190 174 H CA -0.838 54.756 56.048 -0.758 0.000 1.138 174 H CB 1.518 30.753 29.762 -0.879 0.000 1.816 174 H HN 0.407 nan 8.280 nan 0.000 0.551 175 V N 2.376 122.154 119.914 -0.226 0.000 2.513 175 V HA 0.349 4.468 4.120 -0.001 0.000 0.299 175 V C 0.024 176.153 176.094 0.059 0.000 1.035 175 V CA -0.783 61.471 62.300 -0.076 0.000 0.889 175 V CB 1.963 33.833 31.823 0.077 0.000 0.988 175 V HN 0.437 nan 8.190 nan 0.000 0.440 176 V N 5.209 125.209 119.914 0.144 0.000 2.495 176 V HA 0.620 4.739 4.120 -0.001 0.000 0.298 176 V C -0.221 175.949 176.094 0.128 0.000 1.031 176 V CA -0.800 61.592 62.300 0.154 0.000 0.871 176 V CB 1.927 33.865 31.823 0.192 0.000 0.988 176 V HN 0.860 nan 8.190 nan 0.000 0.432 177 R N 3.408 123.974 120.500 0.110 0.000 2.513 177 R HA 0.625 4.964 4.340 -0.001 0.000 0.301 177 R C -1.600 174.789 176.300 0.149 0.000 0.968 177 R CA -0.418 55.747 56.100 0.107 0.000 0.872 177 R CB 2.445 32.770 30.300 0.042 0.000 1.177 177 R HN 0.676 nan 8.270 nan 0.000 0.444 178 F N 2.148 122.094 119.950 -0.007 0.000 2.529 178 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 178 F C -0.662 175.108 175.800 -0.051 0.000 1.118 178 F CA -0.307 57.672 58.000 -0.035 0.000 0.915 178 F CB 1.960 40.944 39.000 -0.028 0.000 1.161 178 F HN 0.533 nan 8.300 nan 0.000 0.445 179 T N 3.836 117.883 114.554 -0.845 0.000 2.907 179 T HA 0.618 4.968 4.350 -0.001 0.000 0.292 179 T C -1.195 172.813 174.700 -1.153 0.000 1.043 179 T CA -0.961 60.679 62.100 -0.767 0.000 1.003 179 T CB 2.080 70.719 68.868 -0.381 0.000 1.084 179 T HN 0.928 nan 8.240 nan 0.000 0.483 180 R N 0.870 120.922 120.500 -0.746 0.000 2.621 180 R HA 0.617 4.956 4.340 -0.001 0.000 0.284 180 R C -1.555 174.560 176.300 -0.308 0.000 0.998 180 R CA -0.559 55.182 56.100 -0.599 0.000 0.895 180 R CB 2.062 32.005 30.300 -0.595 0.000 1.195 180 R HN 0.737 nan 8.270 nan 0.000 0.450 181 S N 2.819 118.384 115.700 -0.225 0.000 2.774 181 S HA 0.519 4.988 4.470 -0.001 0.000 0.297 181 S C 0.404 174.981 174.600 -0.039 0.000 1.143 181 S CA 0.511 58.648 58.200 -0.105 0.000 1.090 181 S CB 0.976 64.133 63.200 -0.072 0.000 1.019 181 S HN 1.054 nan 8.310 nan 0.000 0.482 182 G N 4.631 113.426 108.800 -0.009 0.000 2.629 182 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.313 182 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.313 182 G C 0.981 175.936 174.900 0.092 0.000 1.217 182 G CA 0.470 45.596 45.100 0.043 0.000 0.994 182 G HN 1.546 nan 8.290 nan 0.000 0.549 183 G N 0.540 109.410 108.800 0.117 0.000 2.838 183 G HA2 0.284 4.244 3.960 -0.001 0.000 0.210 183 G HA3 0.284 4.244 3.960 -0.001 0.000 0.210 183 G C 0.628 175.627 174.900 0.165 0.000 1.153 183 G CA 0.862 46.072 45.100 0.183 0.000 0.778 183 G HN 0.685 nan 8.290 nan 0.000 0.539 184 N N 1.030 119.769 118.700 0.064 0.000 2.467 184 N HA 0.585 5.325 4.740 -0.001 0.000 0.262 184 N C -0.200 175.205 175.510 -0.175 0.000 1.234 184 N CA 0.283 53.289 53.050 -0.073 0.000 0.952 184 N CB 1.576 40.005 38.487 -0.097 0.000 1.158 184 N HN 0.235 nan 8.380 nan 0.000 0.463 185 A N -0.410 122.210 122.820 -0.334 0.000 2.589 185 A HA 0.614 4.934 4.320 -0.001 0.000 0.296 185 A C -0.652 176.663 177.584 -0.449 0.000 1.062 185 A CA -0.775 51.033 52.037 -0.381 0.000 0.686 185 A CB 1.027 19.999 19.000 -0.046 0.000 1.282 185 A HN 0.655 nan 8.150 nan 0.000 0.404 186 T N -0.634 113.628 114.554 -0.486 0.000 2.876 186 T HA 0.721 5.071 4.350 -0.001 0.000 0.289 186 T C -1.095 173.487 174.700 -0.196 0.000 1.014 186 T CA -0.588 61.317 62.100 -0.326 0.000 0.986 186 T CB 1.315 70.006 68.868 -0.295 0.000 1.021 186 T HN 1.579 nan 8.240 nan 0.000 0.458 187 L N 2.016 123.207 121.223 -0.053 0.000 2.410 187 L HA 0.647 4.986 4.340 -0.001 0.000 0.270 187 L C -0.784 176.100 176.870 0.022 0.000 0.983 187 L CA -0.376 54.500 54.840 0.060 0.000 0.822 187 L CB 2.172 44.310 42.059 0.132 0.000 1.285 187 L HN 0.975 nan 8.230 nan 0.000 0.409 188 Q N 3.567 123.387 119.800 0.032 0.000 2.340 188 Q HA 0.745 5.085 4.340 -0.001 0.000 0.268 188 Q C -2.019 173.993 176.000 0.020 0.000 1.031 188 Q CA -0.757 55.052 55.803 0.010 0.000 0.804 188 Q CB 2.246 30.981 28.738 -0.005 0.000 1.286 188 Q HN 0.567 nan 8.270 nan 0.000 0.448 189 V N 3.980 123.889 119.914 -0.009 0.000 2.376 189 V HA 0.322 4.441 4.120 -0.001 0.000 0.287 189 V C -1.205 174.828 176.094 -0.101 0.000 1.015 189 V CA -0.740 61.548 62.300 -0.020 0.000 0.834 189 V CB 1.684 33.499 31.823 -0.012 0.000 1.001 189 V HN 0.851 nan 8.190 nan 0.000 0.428 190 D N 2.604 122.913 120.400 -0.151 0.000 2.175 190 D HA 0.764 5.403 4.640 -0.001 0.000 0.248 190 D C -0.286 175.695 176.300 -0.531 0.000 1.047 190 D CA -0.010 53.752 54.000 -0.396 0.000 0.883 190 D CB 1.728 42.254 40.800 -0.457 0.000 1.180 190 D HN 0.527 nan 8.370 nan 0.000 0.438 191 S N 0.584 115.815 115.700 -0.782 0.000 2.618 191 S HA 0.456 4.925 4.470 -0.001 0.000 0.277 191 S C -1.261 172.823 174.600 -0.860 0.000 1.138 191 S CA -0.923 56.979 58.200 -0.497 0.000 0.844 191 S CB 1.479 64.644 63.200 -0.059 0.000 1.127 191 S HN 0.446 nan 8.310 nan 0.000 0.474 192 W N 3.247 124.473 121.300 -0.123 0.000 1.986 192 W HA 0.274 4.933 4.660 -0.001 0.000 0.287 192 W C -2.784 173.585 176.519 -0.249 0.000 0.866 192 W CA -1.699 55.532 57.345 -0.190 0.000 2.056 192 W CB 0.237 29.634 29.460 -0.105 0.000 2.290 192 W HN 0.423 nan 8.180 nan 0.000 0.396 193 P HA 0.047 nan 4.420 nan 0.000 0.269 193 P C 0.385 177.562 177.300 -0.204 0.000 1.209 193 P CA 0.250 63.208 63.100 -0.236 0.000 0.776 193 P CB 2.215 33.732 31.700 -0.305 0.000 0.876 194 V N 3.086 122.984 119.914 -0.026 0.000 3.121 194 V HA 0.277 4.397 4.120 -0.001 0.000 0.344 194 V C 0.657 176.809 176.094 0.097 0.000 1.390 194 V CA 0.286 62.618 62.300 0.055 0.000 1.177 194 V CB -0.657 31.197 31.823 0.052 0.000 1.163 194 V HN 0.473 nan 8.190 nan 0.000 0.484 195 I N 0.164 120.803 120.570 0.114 0.000 2.607 195 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 195 I C -0.682 175.541 176.117 0.176 0.000 1.129 195 I CA -0.225 61.147 61.300 0.119 0.000 1.042 195 I CB 2.835 40.879 38.000 0.073 0.000 1.242 195 I HN 0.062 nan 8.210 nan 0.000 0.421 196 E N 6.523 126.808 120.200 0.142 0.000 2.182 196 E HA 0.439 4.789 4.350 -0.001 0.000 0.258 196 E C -0.824 175.816 176.600 0.067 0.000 0.879 196 E CA -0.636 55.834 56.400 0.117 0.000 0.754 196 E CB 2.121 31.868 29.700 0.078 0.000 1.162 196 E HN 0.473 nan 8.360 nan 0.000 0.419 209 A N 1.108 123.936 122.820 0.014 0.000 2.475 209 A HA 0.772 5.092 4.320 -0.001 0.000 0.239 209 A C 0.263 177.858 177.584 0.019 0.000 1.087 209 A CA 0.216 52.264 52.037 0.018 0.000 0.779 209 A CB 0.176 19.188 19.000 0.019 0.000 1.036 209 A HN 1.320 nan 8.150 nan 0.000 0.506 210 I N 0.761 121.345 120.570 0.023 0.000 2.439 210 I HA 0.317 4.487 4.170 -0.001 0.000 0.283 210 I C 0.579 176.714 176.117 0.030 0.000 1.023 210 I CA -0.337 60.977 61.300 0.023 0.000 1.100 210 I CB 0.785 38.798 38.000 0.022 0.000 1.238 210 I HN 0.683 nan 8.210 nan 0.000 0.445 211 A N 7.016 129.852 122.820 0.027 0.000 3.048 211 A HA 0.185 4.505 4.320 -0.001 0.000 0.264 211 A C 0.707 178.311 177.584 0.033 0.000 1.796 211 A CA -0.241 51.815 52.037 0.031 0.000 1.445 211 A CB -0.523 18.493 19.000 0.026 0.000 1.074 211 A HN 0.673 nan 8.150 nan 0.000 0.621 212 R N 1.675 122.198 120.500 0.039 0.000 2.205 212 R HA 0.157 4.496 4.340 -0.001 0.000 0.342 212 R C -0.437 175.895 176.300 0.054 0.000 1.058 212 R CA -0.484 55.640 56.100 0.041 0.000 0.904 212 R CB 0.289 30.612 30.300 0.039 0.000 1.089 212 R HN 0.569 nan 8.270 nan 0.000 0.471 213 Q N 3.234 123.062 119.800 0.047 0.000 2.330 213 Q HA 0.091 4.431 4.340 -0.001 0.000 0.279 213 Q C -0.209 175.828 176.000 0.062 0.000 1.024 213 Q CA 0.715 56.550 55.803 0.053 0.000 0.900 213 Q CB 1.209 29.971 28.738 0.041 0.000 1.221 213 Q HN 0.533 nan 8.270 nan 0.000 0.396 214 R N 1.705 122.254 120.500 0.082 0.000 2.799 214 R HA 0.477 4.817 4.340 -0.001 0.000 0.270 214 R C -0.532 175.836 176.300 0.113 0.000 1.010 214 R CA -0.967 55.196 56.100 0.105 0.000 0.916 214 R CB 1.390 31.789 30.300 0.164 0.000 1.228 214 R HN 0.576 nan 8.270 nan 0.000 0.469 215 I N 3.629 124.271 120.570 0.120 0.000 2.598 215 I HA 0.106 4.275 4.170 -0.001 0.000 0.284 215 I C -1.911 174.328 176.117 0.203 0.000 1.140 215 I CA -1.572 59.804 61.300 0.127 0.000 1.420 215 I CB 0.751 38.815 38.000 0.105 0.000 1.387 215 I HN 0.253 nan 8.210 nan 0.000 0.553 216 P HA -0.025 nan 4.420 nan 0.000 0.265 216 P C -1.385 176.071 177.300 0.261 0.000 1.187 216 P CA 0.524 63.718 63.100 0.155 0.000 0.766 216 P CB 0.170 31.942 31.700 0.119 0.000 0.820 217 Y N -0.184 120.221 120.300 0.174 0.000 2.562 217 Y HA 0.580 5.130 4.550 -0.001 0.000 0.345 217 Y C -0.225 175.725 175.900 0.083 0.000 1.045 217 Y CA -1.873 56.317 58.100 0.150 0.000 1.028 217 Y CB 1.255 39.756 38.460 0.068 0.000 1.297 217 Y HN 0.122 nan 8.280 nan 0.000 0.463 218 R N 2.453 123.037 120.500 0.140 0.000 2.401 218 R HA 0.418 4.757 4.340 -0.001 0.000 0.299 218 R C -1.625 174.571 176.300 -0.173 0.000 1.064 218 R CA -0.481 55.446 56.100 -0.287 0.000 1.000 218 R CB 0.410 30.672 30.300 -0.064 0.000 0.973 218 R HN 0.775 nan 8.270 nan 0.000 0.438 219 L N 4.793 125.765 121.223 -0.418 0.000 2.318 219 L HA 0.512 4.851 4.340 -0.001 0.000 0.277 219 L C -0.601 176.117 176.870 -0.252 0.000 1.008 219 L CA -0.063 54.657 54.840 -0.201 0.000 0.846 219 L CB 1.580 43.531 42.059 -0.180 0.000 1.220 219 L HN 0.703 nan 8.230 nan 0.000 0.423 220 G N 4.675 113.385 108.800 -0.149 0.000 2.388 220 G HA2 0.697 4.657 3.960 -0.001 0.000 0.330 220 G HA3 0.697 4.657 3.960 -0.001 0.000 0.330 220 G C -0.884 173.972 174.900 -0.073 0.000 1.142 220 G CA -0.669 44.351 45.100 -0.134 0.000 0.908 220 G HN 0.569 nan 8.290 nan 0.000 0.473 221 R N 0.716 121.177 120.500 -0.066 0.000 2.575 221 R HA 0.565 4.904 4.340 -0.001 0.000 0.293 221 R C -1.319 174.968 176.300 -0.023 0.000 0.983 221 R CA -0.675 55.404 56.100 -0.035 0.000 0.887 221 R CB 2.824 33.105 30.300 -0.032 0.000 1.184 221 R HN 0.361 nan 8.270 nan 0.000 0.445 222 V N 3.158 123.065 119.914 -0.010 0.000 2.656 222 V HA 0.514 4.633 4.120 -0.001 0.000 0.307 222 V C -0.542 175.551 176.094 -0.001 0.000 1.051 222 V CA -0.841 61.454 62.300 -0.008 0.000 0.893 222 V CB 2.215 34.035 31.823 -0.005 0.000 0.999 222 V HN 0.433 nan 8.190 nan 0.000 0.426 223 V N 2.888 122.795 119.914 -0.010 0.000 2.531 223 V HA 0.566 4.685 4.120 -0.001 0.000 0.301 223 V C -1.131 174.925 176.094 -0.063 0.000 1.034 223 V CA -0.578 61.715 62.300 -0.012 0.000 0.865 223 V CB 2.071 33.896 31.823 0.002 0.000 0.995 223 V HN 0.860 nan 8.190 nan 0.000 0.424 224 D N 2.971 123.324 120.400 -0.078 0.000 2.362 224 D HA 0.455 5.094 4.640 -0.001 0.000 0.247 224 D C -0.458 175.662 176.300 -0.300 0.000 1.050 224 D CA -0.246 53.594 54.000 -0.266 0.000 0.839 224 D CB 2.225 42.906 40.800 -0.199 0.000 1.283 224 D HN 0.568 nan 8.370 nan 0.000 0.477 225 E N 2.672 122.591 120.200 -0.468 0.000 2.191 225 E HA 0.314 4.664 4.350 -0.001 0.000 0.263 225 E C -1.511 174.840 176.600 -0.415 0.000 0.881 225 E CA -0.712 55.525 56.400 -0.272 0.000 0.757 225 E CB 0.866 30.508 29.700 -0.096 0.000 1.147 225 E HN 0.351 nan 8.360 nan 0.000 0.414 226 W N 3.995 125.308 121.300 0.022 0.000 2.736 226 W HA 0.447 5.106 4.660 -0.000 0.000 0.335 226 W C -0.551 175.978 176.519 0.016 0.000 1.059 226 W CA -0.906 56.449 57.345 0.016 0.000 1.226 226 W CB 1.091 30.555 29.460 0.006 0.000 1.416 226 W HN 0.319 nan 8.180 nan 0.000 0.505 227 L N 4.206 125.580 121.223 0.251 0.000 2.307 227 L HA 0.583 4.923 4.340 -0.001 0.000 0.284 227 L C -0.833 176.116 176.870 0.132 0.000 1.023 227 L CA -1.055 53.874 54.840 0.148 0.000 0.810 227 L CB 0.928 43.047 42.059 0.099 0.000 1.231 227 L HN 0.443 nan 8.230 nan 0.000 0.423 228 L N 5.131 126.407 121.223 0.088 0.000 2.506 228 L HA 0.425 4.764 4.340 -0.001 0.000 0.247 228 L C -1.136 175.756 176.870 0.037 0.000 1.141 228 L CA -0.714 54.159 54.840 0.055 0.000 0.973 228 L CB 0.342 42.422 42.059 0.034 0.000 1.319 228 L HN 0.584 nan 8.230 nan 0.000 0.455 229 D N -0.365 120.058 120.400 0.038 0.000 2.340 229 D HA 0.217 4.856 4.640 -0.001 0.000 0.240 229 D C -0.082 176.233 176.300 0.025 0.000 1.001 229 D CA -0.982 53.034 54.000 0.026 0.000 0.888 229 D CB 1.252 42.067 40.800 0.025 0.000 1.310 229 D HN 0.006 nan 8.370 nan 0.000 0.474 230 K N 0.750 121.160 120.400 0.017 0.000 2.989 230 K HA 0.330 4.650 4.320 -0.001 0.000 0.264 230 K C 0.475 177.086 176.600 0.018 0.000 1.228 230 K CA 0.139 56.435 56.287 0.015 0.000 1.186 230 K CB -0.833 31.672 32.500 0.009 0.000 1.409 230 K HN 0.757 nan 8.250 nan 0.000 0.271 231 G N 1.738 110.553 108.800 0.026 0.000 2.387 231 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.270 231 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.270 231 G C 0.302 175.216 174.900 0.024 0.000 0.957 231 G CA 0.174 45.291 45.100 0.028 0.000 1.352 231 G HN 0.592 nan 8.290 nan 0.000 0.457 232 R N -0.198 120.317 120.500 0.025 0.000 2.428 232 R HA 0.140 4.479 4.340 -0.001 0.000 0.193 232 R C 1.438 177.751 176.300 0.021 0.000 0.852 232 R CA 0.276 56.388 56.100 0.020 0.000 1.055 232 R CB 0.226 30.537 30.300 0.017 0.000 1.343 232 R HN 0.633 nan 8.270 nan 0.000 0.655 233 Q N 0.693 120.508 119.800 0.025 0.000 2.526 233 Q HA 0.231 4.570 4.340 -0.001 0.000 0.207 233 Q C -0.404 175.615 176.000 0.032 0.000 1.078 233 Q CA -0.142 55.676 55.803 0.025 0.000 1.041 233 Q CB 0.826 29.578 28.738 0.023 0.000 1.228 233 Q HN 0.144 nan 8.270 nan 0.000 0.603 234 L N 0.144 121.387 121.223 0.034 0.000 2.399 234 L HA 0.229 4.568 4.340 -0.001 0.000 0.266 234 L C 1.006 177.911 176.870 0.057 0.000 1.114 234 L CA -0.120 54.745 54.840 0.042 0.000 0.804 234 L CB 1.055 43.139 42.059 0.041 0.000 1.146 234 L HN 0.847 nan 8.230 nan 0.000 0.451 235 T N -2.571 112.018 114.554 0.059 0.000 3.004 235 T HA 0.357 4.706 4.350 -0.001 0.000 0.266 235 T C 0.349 175.095 174.700 0.076 0.000 0.986 235 T CA -0.141 61.998 62.100 0.065 0.000 0.902 235 T CB 0.364 69.262 68.868 0.049 0.000 1.118 235 T HN 0.149 nan 8.240 nan 0.000 0.522 236 I N 2.633 123.253 120.570 0.084 0.000 2.339 236 I HA 0.406 4.575 4.170 -0.001 0.000 0.290 236 I C -0.702 175.526 176.117 0.185 0.000 0.994 236 I CA -1.408 59.954 61.300 0.104 0.000 1.191 236 I CB 0.915 38.953 38.000 0.063 0.000 1.343 236 I HN 0.119 nan 8.210 nan 0.000 0.458 237 F N 7.093 127.047 119.950 0.007 0.000 2.468 237 F HA 0.273 4.797 4.527 -0.004 0.000 0.356 237 F C 0.199 175.990 175.800 -0.015 0.000 1.167 237 F CA -0.946 57.061 58.000 0.012 0.000 1.135 237 F CB -0.336 38.676 39.000 0.020 0.000 1.197 237 F HN 0.451 nan 8.300 nan 0.000 0.569 238 N N 2.916 121.754 118.700 0.230 0.000 2.479 238 N HA 0.207 4.947 4.740 -0.001 0.000 0.285 238 N C 0.058 175.509 175.510 -0.098 0.000 1.075 238 N CA -0.098 52.964 53.050 0.020 0.000 0.967 238 N CB 1.119 39.641 38.487 0.058 0.000 1.137 238 N HN 0.585 nan 8.380 nan 0.000 0.472 239 S N 0.724 116.307 115.700 -0.195 0.000 3.697 239 S HA -0.217 4.252 4.470 -0.001 0.000 0.388 239 S C -0.546 173.878 174.600 -0.294 0.000 0.941 239 S CA 0.090 58.166 58.200 -0.207 0.000 1.247 239 S CB -1.230 61.919 63.200 -0.085 0.000 0.904 239 S HN 0.580 nan 8.310 nan 0.000 0.518 240 Q N 0.754 120.206 119.800 -0.580 0.000 2.271 240 Q HA 0.437 4.777 4.340 -0.001 0.000 0.273 240 Q C 1.100 176.845 176.000 -0.425 0.000 1.051 240 Q CA 0.609 55.994 55.803 -0.697 0.000 0.901 240 Q CB 0.831 28.855 28.738 -1.189 0.000 1.174 240 Q HN 0.599 nan 8.270 nan 0.000 0.385 241 A N 2.673 125.538 122.820 0.074 0.000 2.026 241 A HA 0.149 4.468 4.320 -0.001 0.000 0.198 241 A C 0.549 178.441 177.584 0.513 0.000 1.390 241 A CA 0.712 52.926 52.037 0.296 0.000 0.915 241 A CB 0.699 19.782 19.000 0.139 0.000 0.974 241 A HN 0.678 nan 8.150 nan 0.000 0.477 242 T N -1.729 113.088 114.554 0.439 0.000 2.912 242 T HA 0.710 5.060 4.350 -0.001 0.000 0.299 242 T C -0.922 173.923 174.700 0.242 0.000 1.052 242 T CA -0.370 61.892 62.100 0.270 0.000 0.996 242 T CB 1.390 70.340 68.868 0.136 0.000 1.070 242 T HN 0.133 nan 8.240 nan 0.000 0.465 243 I N 3.036 123.640 120.570 0.056 0.000 2.354 243 I HA 0.428 4.598 4.170 -0.001 0.000 0.286 243 I C -0.559 175.543 176.117 -0.024 0.000 1.007 243 I CA -0.850 60.421 61.300 -0.048 0.000 1.167 243 I CB 1.111 38.975 38.000 -0.227 0.000 1.320 243 I HN 0.554 nan 8.210 nan 0.000 0.458 244 I N 7.457 128.021 120.570 -0.010 0.000 2.362 244 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 244 I C -0.588 175.515 176.117 -0.024 0.000 0.994 244 I CA -0.559 60.739 61.300 -0.003 0.000 1.158 244 I CB 1.527 39.536 38.000 0.016 0.000 1.315 244 I HN 0.382 nan 8.210 nan 0.000 0.451 245 I N 5.652 126.216 120.570 -0.011 0.000 2.339 245 I HA 0.591 4.760 4.170 -0.001 0.000 0.290 245 I C 0.864 176.986 176.117 0.009 0.000 0.994 245 I CA 0.166 61.440 61.300 -0.043 0.000 1.191 245 I CB 1.528 39.517 38.000 -0.018 0.000 1.343 245 I HN 0.814 nan 8.210 nan 0.000 0.458 246 G N 3.312 112.026 108.800 -0.144 0.000 2.551 246 G HA2 0.065 4.024 3.960 -0.001 0.000 0.186 246 G HA3 0.065 4.024 3.960 -0.001 0.000 0.186 246 G C 0.952 175.861 174.900 0.016 0.000 1.002 246 G CA -0.150 44.889 45.100 -0.102 0.000 0.723 246 G HN 1.377 nan 8.290 nan 0.000 0.481 247 G N 0.321 109.126 108.800 0.009 0.000 2.179 247 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 247 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 247 G C 1.204 176.126 174.900 0.037 0.000 0.977 247 G CA 1.612 46.726 45.100 0.022 0.000 0.641 247 G HN 0.806 nan 8.290 nan 0.000 0.533 248 K N 0.282 120.716 120.400 0.057 0.000 2.063 248 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 248 K C 2.106 178.720 176.600 0.024 0.000 1.048 248 K CA 1.546 57.863 56.287 0.050 0.000 0.928 248 K CB -0.221 32.317 32.500 0.065 0.000 0.713 248 K HN 0.618 nan 8.250 nan 0.000 0.442 249 E N 0.742 120.953 120.200 0.017 0.000 2.265 249 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 249 E C 1.671 178.263 176.600 -0.013 0.000 0.996 249 E CA 0.863 57.265 56.400 0.002 0.000 0.832 249 E CB 0.024 29.725 29.700 0.002 0.000 0.756 249 E HN 0.241 nan 8.360 nan 0.000 0.491 250 Q N -0.546 119.245 119.800 -0.015 0.000 2.403 250 Q HA 0.105 4.444 4.340 -0.001 0.000 0.203 250 Q C 0.967 176.952 176.000 -0.025 0.000 0.932 250 Q CA 0.646 56.429 55.803 -0.032 0.000 0.945 250 Q CB 0.613 29.329 28.738 -0.037 0.000 1.045 250 Q HN 0.394 nan 8.270 nan 0.000 0.511 251 G N 0.602 109.396 108.800 -0.009 0.000 2.160 251 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.251 251 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.251 251 G C -0.027 174.872 174.900 -0.002 0.000 1.008 251 G CA 0.175 45.272 45.100 -0.005 0.000 0.724 251 G HN 0.379 nan 8.290 nan 0.000 0.514 252 Q N -0.424 119.379 119.800 0.005 0.000 3.048 252 Q HA 0.205 4.544 4.340 -0.001 0.000 0.337 252 Q C -2.780 173.239 176.000 0.032 0.000 0.845 252 Q CA -1.652 54.157 55.803 0.010 0.000 0.942 252 Q CB 2.013 30.750 28.738 -0.001 0.000 1.454 252 Q HN 0.298 nan 8.270 nan 0.000 0.392 253 P HA -0.059 nan 4.420 nan 0.000 0.266 253 P C -0.724 176.623 177.300 0.078 0.000 1.195 253 P CA 0.054 63.199 63.100 0.074 0.000 0.768 253 P CB 0.318 32.062 31.700 0.074 0.000 0.838 254 F N 3.042 122.948 119.950 -0.073 0.000 2.396 254 F HA 0.327 4.853 4.527 -0.002 0.000 0.343 254 F C 0.257 176.039 175.800 -0.030 0.000 1.104 254 F CA 0.033 57.953 58.000 -0.132 0.000 1.161 254 F CB 0.878 39.670 39.000 -0.347 0.000 1.146 254 F HN 0.225 nan 8.300 nan 0.000 0.522 255 Q N 4.541 123.881 119.800 -0.767 0.000 2.337 255 Q HA 0.622 4.962 4.340 -0.001 0.000 0.270 255 Q C -0.423 175.110 176.000 -0.777 0.000 1.043 255 Q CA -0.242 55.286 55.803 -0.458 0.000 0.794 255 Q CB 1.899 30.523 28.738 -0.189 0.000 1.281 255 Q HN 1.130 nan 8.270 nan 0.000 0.446 256 G N 2.193 110.838 108.800 -0.258 0.000 2.280 256 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.277 256 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.277 256 G C -1.580 173.596 174.900 0.461 0.000 1.288 256 G CA -0.914 44.172 45.100 -0.024 0.000 1.075 256 G HN 0.537 nan 8.290 nan 0.000 0.480 257 Q N -0.327 119.804 119.800 0.552 0.000 2.293 257 Q HA 0.729 5.068 4.340 -0.001 0.000 0.261 257 Q C -0.562 175.769 176.000 0.551 0.000 0.960 257 Q CA -0.455 55.672 55.803 0.540 0.000 0.882 257 Q CB 2.209 31.153 28.738 0.343 0.000 1.275 257 Q HN 0.479 nan 8.270 nan 0.000 0.445 258 L N 1.612 123.098 121.223 0.439 0.000 2.346 258 L HA 0.686 5.025 4.340 -0.001 0.000 0.276 258 L C -0.506 176.549 176.870 0.308 0.000 1.006 258 L CA -0.526 54.465 54.840 0.252 0.000 0.817 258 L CB 1.961 44.030 42.059 0.018 0.000 1.272 258 L HN 0.714 nan 8.230 nan 0.000 0.421 259 S N -0.316 115.550 115.700 0.276 0.000 2.579 259 S HA 0.721 5.191 4.470 -0.001 0.000 0.272 259 S C 0.194 174.928 174.600 0.224 0.000 1.141 259 S CA -0.286 58.062 58.200 0.248 0.000 0.843 259 S CB 1.768 65.094 63.200 0.210 0.000 1.122 259 S HN 1.108 nan 8.310 nan 0.000 0.468 260 G N 0.606 109.520 108.800 0.190 0.000 2.323 260 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.292 260 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.292 260 G C -0.220 174.792 174.900 0.186 0.000 1.040 260 G CA 0.173 45.379 45.100 0.176 0.000 0.942 260 G HN 0.948 nan 8.290 nan 0.000 0.506 261 L N 0.086 121.410 121.223 0.167 0.000 2.410 261 L HA 0.557 4.897 4.340 -0.001 0.000 0.273 261 L C 0.238 177.226 176.870 0.196 0.000 1.152 261 L CA -0.624 54.310 54.840 0.156 0.000 0.855 261 L CB 0.631 42.745 42.059 0.091 0.000 1.129 261 L HN 0.351 nan 8.230 nan 0.000 0.463 262 Y N 5.570 125.928 120.300 0.096 0.000 2.391 262 Y HA 0.355 4.905 4.550 -0.001 0.000 0.341 262 Y C -1.602 174.397 175.900 0.165 0.000 0.965 262 Y CA -0.838 57.317 58.100 0.092 0.000 1.067 262 Y CB 1.451 39.953 38.460 0.070 0.000 1.199 262 Y HN 0.516 nan 8.280 nan 0.000 0.450 263 Y N 6.871 126.978 120.300 -0.320 0.000 2.315 263 Y HA 0.302 4.852 4.550 -0.000 0.000 0.324 263 Y C -0.431 175.300 175.900 -0.281 0.000 1.062 263 Y CA -1.320 56.696 58.100 -0.141 0.000 1.159 263 Y CB 0.624 39.064 38.460 -0.034 0.000 1.145 263 Y HN 0.868 nan 8.280 nan 0.000 0.442 264 N N 4.277 122.602 118.700 -0.625 0.000 2.714 264 N HA -0.213 4.527 4.740 -0.001 0.000 0.252 264 N C 0.989 176.289 175.510 -0.349 0.000 1.014 264 N CA 1.945 54.738 53.050 -0.428 0.000 0.735 264 N CB -1.132 37.060 38.487 -0.491 0.000 0.924 264 N HN 1.397 nan 8.380 nan 0.000 0.540 265 G N -2.176 106.218 108.800 -0.675 0.000 2.217 265 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.246 265 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.246 265 G C -0.016 174.601 174.900 -0.472 0.000 0.990 265 G CA 0.267 45.092 45.100 -0.459 0.000 0.627 265 G HN 0.406 nan 8.290 nan 0.000 0.522 266 L N 1.000 121.908 121.223 -0.525 0.000 2.260 266 L HA 0.408 4.747 4.340 -0.001 0.000 0.289 266 L C 0.506 177.171 176.870 -0.341 0.000 1.057 266 L CA -0.451 54.161 54.840 -0.379 0.000 0.811 266 L CB 1.209 43.013 42.059 -0.426 0.000 1.184 266 L HN 0.024 nan 8.230 nan 0.000 0.429 267 K N 2.919 123.204 120.400 -0.193 0.000 2.142 267 K HA 0.133 4.452 4.320 -0.001 0.000 0.250 267 K C 0.979 177.545 176.600 -0.056 0.000 1.148 267 K CA -0.304 55.948 56.287 -0.059 0.000 1.040 267 K CB 0.792 33.306 32.500 0.023 0.000 1.569 267 K HN 0.472 nan 8.250 nan 0.000 0.361 268 V N 1.962 121.823 119.914 -0.089 0.000 2.358 268 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 268 V C 1.896 177.991 176.094 0.002 0.000 1.047 268 V CA 1.548 63.782 62.300 -0.109 0.000 1.035 268 V CB -0.444 31.277 31.823 -0.171 0.000 0.658 268 V HN 0.659 nan 8.190 nan 0.000 0.452 269 L N 0.170 121.437 121.223 0.074 0.000 2.217 269 L HA -0.082 4.258 4.340 -0.001 0.000 0.211 269 L C 2.305 179.317 176.870 0.236 0.000 1.107 269 L CA 1.147 56.108 54.840 0.202 0.000 0.783 269 L CB -0.693 41.547 42.059 0.302 0.000 0.919 269 L HN 0.360 nan 8.230 nan 0.000 0.442 270 N N 0.050 118.830 118.700 0.134 0.000 2.188 270 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 270 N C 1.849 177.410 175.510 0.086 0.000 1.018 270 N CA 1.292 54.402 53.050 0.100 0.000 0.858 270 N CB -0.183 38.344 38.487 0.068 0.000 0.989 270 N HN 0.273 nan 8.380 nan 0.000 0.426 271 M N -0.044 119.594 119.600 0.064 0.000 2.229 271 M HA 0.017 4.496 4.480 -0.001 0.000 0.264 271 M C 2.102 178.449 176.300 0.078 0.000 1.063 271 M CA 1.048 56.383 55.300 0.057 0.000 1.114 271 M CB -0.181 32.442 32.600 0.038 0.000 1.387 271 M HN 0.187 nan 8.290 nan 0.000 0.420 272 A N 0.696 123.573 122.820 0.096 0.000 1.858 272 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 272 A C 2.384 180.077 177.584 0.181 0.000 1.190 272 A CA 2.044 54.142 52.037 0.101 0.000 0.617 272 A CB -1.045 17.964 19.000 0.015 0.000 0.827 272 A HN 0.484 nan 8.150 nan 0.000 0.443 273 A N -0.248 122.718 122.820 0.243 0.000 1.940 273 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 273 A C 1.696 179.330 177.584 0.084 0.000 1.176 273 A CA 1.693 53.826 52.037 0.160 0.000 0.631 273 A CB -0.467 18.582 19.000 0.083 0.000 0.814 273 A HN 0.635 nan 8.150 nan 0.000 0.446 274 E N 0.432 120.675 120.200 0.071 0.000 2.403 274 E HA 0.040 4.389 4.350 -0.001 0.000 0.187 274 E C -0.536 176.088 176.600 0.040 0.000 1.073 274 E CA -0.137 56.290 56.400 0.045 0.000 0.888 274 E CB -0.106 29.617 29.700 0.039 0.000 1.035 274 E HN 0.556 nan 8.360 nan 0.000 0.471 275 N N 2.316 121.045 118.700 0.048 0.000 2.714 275 N HA -0.194 4.545 4.740 -0.001 0.000 0.253 275 N C -0.749 174.774 175.510 0.021 0.000 1.024 275 N CA 0.769 53.838 53.050 0.032 0.000 0.726 275 N CB -1.181 37.319 38.487 0.023 0.000 0.908 275 N HN 0.399 nan 8.380 nan 0.000 0.542 276 D N 0.060 120.476 120.400 0.028 0.000 2.455 276 D HA 0.181 4.821 4.640 -0.001 0.000 0.241 276 D C 1.178 177.472 176.300 -0.010 0.000 1.138 276 D CA 0.585 54.599 54.000 0.022 0.000 0.877 276 D CB 0.918 41.751 40.800 0.054 0.000 1.187 276 D HN 0.378 nan 8.370 nan 0.000 0.451 277 A N 4.680 127.486 122.820 -0.023 0.000 2.070 277 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 277 A C 1.481 179.010 177.584 -0.092 0.000 1.159 277 A CA 0.921 52.931 52.037 -0.045 0.000 0.656 277 A CB -0.079 18.899 19.000 -0.037 0.000 0.800 277 A HN 0.652 nan 8.150 nan 0.000 0.453 278 N N -0.232 118.382 118.700 -0.143 0.000 2.268 278 N HA 0.195 4.934 4.740 -0.001 0.000 0.204 278 N C -0.374 174.946 175.510 -0.316 0.000 1.124 278 N CA 0.253 53.121 53.050 -0.303 0.000 0.838 278 N CB 0.627 38.788 38.487 -0.544 0.000 0.994 278 N HN 0.352 nan 8.380 nan 0.000 0.489 279 I N 0.938 121.423 120.570 -0.142 0.000 2.441 279 I HA 0.465 4.635 4.170 -0.001 0.000 0.295 279 I C -0.204 175.869 176.117 -0.073 0.000 0.994 279 I CA -0.784 60.467 61.300 -0.081 0.000 1.144 279 I CB 1.796 39.789 38.000 -0.012 0.000 1.314 279 I HN -0.183 nan 8.210 nan 0.000 0.445 280 A N 7.542 130.319 122.820 -0.071 0.000 2.355 280 A HA 0.844 5.164 4.320 -0.001 0.000 0.317 280 A C -0.765 176.779 177.584 -0.066 0.000 1.094 280 A CA -0.516 51.486 52.037 -0.059 0.000 0.764 280 A CB 1.266 20.235 19.000 -0.052 0.000 1.230 280 A HN 0.647 nan 8.150 nan 0.000 0.448 281 I N 2.993 123.523 120.570 -0.067 0.000 2.406 281 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 281 I C -0.321 175.758 176.117 -0.063 0.000 0.999 281 I CA -0.933 60.313 61.300 -0.091 0.000 1.124 281 I CB 1.826 39.752 38.000 -0.124 0.000 1.289 281 I HN 0.552 nan 8.210 nan 0.000 0.441 282 V N 2.470 122.350 119.914 -0.057 0.000 3.040 282 V HA 1.075 5.195 4.120 -0.001 0.000 0.312 282 V C 0.198 176.272 176.094 -0.033 0.000 1.115 282 V CA -0.027 62.253 62.300 -0.034 0.000 0.998 282 V CB 1.173 32.987 31.823 -0.014 0.000 1.042 282 V HN 1.100 nan 8.190 nan 0.000 0.433 283 G N 2.066 110.855 108.800 -0.019 0.000 2.615 283 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 283 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 283 G C -0.264 174.619 174.900 -0.028 0.000 1.339 283 G CA 0.216 45.312 45.100 -0.007 0.000 0.884 283 G HN 1.548 nan 8.290 nan 0.000 0.559 284 N N 0.492 119.184 118.700 -0.014 0.000 3.298 284 N HA 0.449 5.189 4.740 -0.001 0.000 0.292 284 N C -0.306 175.159 175.510 -0.075 0.000 1.271 284 N CA 0.174 53.212 53.050 -0.020 0.000 1.184 284 N CB 0.001 38.497 38.487 0.016 0.000 1.452 284 N HN 0.685 nan 8.380 nan 0.000 0.534 285 V N 2.624 122.448 119.914 -0.150 0.000 2.604 285 V HA 0.620 4.739 4.120 -0.001 0.000 0.305 285 V C -0.090 175.951 176.094 -0.088 0.000 1.043 285 V CA -0.922 61.203 62.300 -0.292 0.000 0.888 285 V CB 1.964 33.442 31.823 -0.574 0.000 0.995 285 V HN 0.472 nan 8.190 nan 0.000 0.429 286 R N 3.229 123.736 120.500 0.012 0.000 2.707 286 R HA 0.763 5.103 4.340 -0.001 0.000 0.272 286 R C -1.579 174.765 176.300 0.072 0.000 1.011 286 R CA -1.012 55.136 56.100 0.080 0.000 0.893 286 R CB 1.885 32.194 30.300 0.015 0.000 1.233 286 R HN 0.512 nan 8.270 nan 0.000 0.464 287 L N 2.320 123.481 121.223 -0.103 0.000 2.360 287 L HA 0.240 4.580 4.340 -0.001 0.000 0.276 287 L C -0.154 176.556 176.870 -0.266 0.000 1.121 287 L CA -0.117 54.404 54.840 -0.532 0.000 0.845 287 L CB 1.338 43.110 42.059 -0.478 0.000 1.143 287 L HN 0.563 nan 8.230 nan 0.000 0.452 288 V N 0.000 119.760 119.914 -0.256 0.000 2.409 288 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 288 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 288 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556