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 1npb_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLQSLNHLTL AVSDLQKSVT FWHELLGLTL HARWNTGAYL TCGDLWVCLS DATA SEQUENCE YDEARQYVPP QESDYTHYAF TVAEEDFEPL SQRLEQAGVT IWKQNKSEGA DATA SEQUENCE SFYFLDPDGH KLELHVGSLA ARLAACREKP YAGMVFTS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 2.965 124.183 121.223 -0.009 0.000 2.289 2 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 2 L C 1.222 178.088 176.870 -0.006 0.000 1.049 2 L CA -0.632 54.201 54.840 -0.012 0.000 0.804 2 L CB 1.549 43.595 42.059 -0.021 0.000 1.195 2 L HN 1.107 nan 8.230 nan 0.000 0.428 3 Q N 1.517 121.315 119.800 -0.003 0.000 2.163 3 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 3 Q C 0.070 176.073 176.000 0.005 0.000 0.954 3 Q CA 0.921 56.726 55.803 0.004 0.000 0.851 3 Q CB 0.515 29.258 28.738 0.008 0.000 0.928 3 Q HN 0.897 nan 8.270 nan 0.000 0.459 4 S N -1.335 114.365 115.700 0.001 0.000 2.656 4 S HA 0.271 4.740 4.470 -0.000 0.000 0.265 4 S C -1.453 173.140 174.600 -0.012 0.000 1.110 4 S CA -1.068 57.133 58.200 0.002 0.000 0.821 4 S CB 0.611 63.822 63.200 0.018 0.000 1.099 4 S HN 0.096 nan 8.310 nan 0.000 0.471 5 L N 2.747 123.960 121.223 -0.016 0.000 2.455 5 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 5 L C 1.469 178.326 176.870 -0.021 0.000 1.174 5 L CA 0.289 55.102 54.840 -0.044 0.000 0.869 5 L CB 0.062 42.094 42.059 -0.044 0.000 1.130 5 L HN 0.883 nan 8.230 nan 0.000 0.474 6 N N 3.031 121.690 118.700 -0.069 0.000 2.305 6 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 6 N C -0.400 175.149 175.510 0.064 0.000 1.019 6 N CA 0.875 53.935 53.050 0.016 0.000 0.869 6 N CB 0.287 38.762 38.487 -0.019 0.000 1.000 6 N HN 0.832 nan 8.380 nan 0.000 0.431 7 H N -1.716 117.218 119.070 -0.228 0.000 3.024 7 H HA 0.266 4.822 4.556 -0.000 0.000 0.324 7 H C -1.882 173.239 175.328 -0.345 0.000 1.347 7 H CA -0.841 54.973 56.048 -0.390 0.000 1.182 7 H CB 0.584 29.676 29.762 -1.118 0.000 1.889 7 H HN -0.036 nan 8.280 nan 0.000 0.528 8 L N 1.834 122.946 121.223 -0.185 0.000 2.287 8 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 8 L C -0.621 176.107 176.870 -0.237 0.000 1.022 8 L CA 0.150 54.845 54.840 -0.242 0.000 0.814 8 L CB 1.687 43.604 42.059 -0.238 0.000 1.217 8 L HN 0.768 nan 8.230 nan 0.000 0.420 9 T N 6.549 120.968 114.554 -0.224 0.000 2.771 9 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 9 T C -0.390 174.149 174.700 -0.268 0.000 0.982 9 T CA -0.258 61.734 62.100 -0.181 0.000 0.978 9 T CB 0.659 69.483 68.868 -0.073 0.000 0.930 9 T HN 0.431 nan 8.240 nan 0.000 0.447 10 L N 2.679 123.709 121.223 -0.322 0.000 2.322 10 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 10 L C 0.524 177.297 176.870 -0.160 0.000 1.014 10 L CA -1.264 53.338 54.840 -0.397 0.000 0.815 10 L CB 1.484 43.133 42.059 -0.683 0.000 1.247 10 L HN 0.641 nan 8.230 nan 0.000 0.421 11 A N 3.532 126.348 122.820 -0.007 0.000 2.450 11 A HA 0.563 4.883 4.320 -0.000 0.000 0.255 11 A C -0.146 177.505 177.584 0.111 0.000 1.096 11 A CA -0.295 51.761 52.037 0.032 0.000 0.778 11 A CB 0.417 19.429 19.000 0.019 0.000 1.031 11 A HN 0.579 nan 8.150 nan 0.000 0.494 12 V N 0.485 120.412 119.914 0.021 0.000 3.040 12 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 12 V C 0.605 176.719 176.094 0.033 0.000 1.115 12 V CA 0.150 62.487 62.300 0.061 0.000 0.998 12 V CB 1.545 33.419 31.823 0.085 0.000 1.042 12 V HN 1.249 nan 8.190 nan 0.000 0.433 13 S N -0.515 115.236 115.700 0.085 0.000 2.497 13 S HA 0.199 4.669 4.470 -0.000 0.000 0.221 13 S C 0.405 175.167 174.600 0.270 0.000 1.037 13 S CA 0.753 59.038 58.200 0.141 0.000 0.920 13 S CB 0.049 63.302 63.200 0.088 0.000 0.800 13 S HN 0.978 nan 8.310 nan 0.000 0.505 14 D N 0.722 121.231 120.400 0.182 0.000 2.358 14 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 14 D C 0.498 176.856 176.300 0.097 0.000 1.288 14 D CA -0.490 53.586 54.000 0.126 0.000 0.950 14 D CB 1.506 42.363 40.800 0.094 0.000 1.197 14 D HN 0.127 nan 8.370 nan 0.000 0.550 15 L N 4.084 125.340 121.223 0.056 0.000 2.042 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 15 L C 2.150 179.036 176.870 0.027 0.000 1.076 15 L CA 2.118 56.963 54.840 0.009 0.000 0.749 15 L CB -0.576 41.426 42.059 -0.094 0.000 0.893 15 L HN 0.438 nan 8.230 nan 0.000 0.432 16 Q N 0.052 119.864 119.800 0.019 0.000 2.030 16 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 16 Q C 2.328 178.384 176.000 0.094 0.000 0.986 16 Q CA 2.197 58.025 55.803 0.043 0.000 0.843 16 Q CB -0.219 28.534 28.738 0.025 0.000 0.904 16 Q HN 0.466 nan 8.270 nan 0.000 0.420 17 K N -0.817 119.645 120.400 0.103 0.000 2.097 17 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 17 K C 2.221 178.949 176.600 0.213 0.000 1.049 17 K CA 1.384 57.756 56.287 0.141 0.000 0.933 17 K CB -0.094 32.476 32.500 0.117 0.000 0.717 17 K HN 0.107 nan 8.250 nan 0.000 0.442 18 S N -0.023 115.805 115.700 0.213 0.000 2.371 18 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 18 S C 1.953 176.822 174.600 0.449 0.000 1.029 18 S CA 0.940 59.344 58.200 0.340 0.000 0.978 18 S CB -0.061 63.289 63.200 0.251 0.000 0.833 18 S HN 0.029 nan 8.310 nan 0.000 0.466 19 V N 1.822 121.901 119.914 0.274 0.000 2.358 19 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 19 V C 2.513 178.800 176.094 0.322 0.000 1.047 19 V CA 2.012 64.473 62.300 0.268 0.000 1.035 19 V CB -1.236 30.665 31.823 0.130 0.000 0.658 19 V HN 0.499 nan 8.190 nan 0.000 0.452 20 T N -0.024 114.683 114.554 0.256 0.000 2.720 20 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 20 T C 1.653 176.481 174.700 0.212 0.000 1.037 20 T CA 2.137 64.360 62.100 0.205 0.000 1.144 20 T CB -0.408 68.552 68.868 0.154 0.000 0.864 20 T HN 0.472 nan 8.240 nan 0.000 0.444 21 F N -0.120 119.902 119.950 0.119 0.000 2.075 21 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 21 F C 1.900 177.679 175.800 -0.036 0.000 1.113 21 F CA 1.238 59.248 58.000 0.018 0.000 1.218 21 F CB -0.274 38.728 39.000 0.004 0.000 0.984 21 F HN 0.176 nan 8.300 nan 0.000 0.472 22 W N -1.102 120.387 121.300 0.314 0.000 2.453 22 W HA -0.099 4.561 4.660 -0.000 0.000 0.289 22 W C 2.655 179.248 176.519 0.124 0.000 1.215 22 W CA 1.606 59.069 57.345 0.198 0.000 1.297 22 W CB -0.666 28.933 29.460 0.231 0.000 1.113 22 W HN 0.169 nan 8.180 nan 0.000 0.551 23 H N -0.351 118.878 119.070 0.265 0.000 2.355 23 H HA 0.039 4.595 4.556 -0.000 0.000 0.303 23 H C 1.744 177.100 175.328 0.047 0.000 1.061 23 H CA 2.158 58.293 56.048 0.146 0.000 1.368 23 H CB -0.031 29.809 29.762 0.130 0.000 1.412 23 H HN 0.076 nan 8.280 nan 0.000 0.523 24 E N -0.304 119.805 120.200 -0.152 0.000 2.079 24 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 24 E C 2.230 178.692 176.600 -0.229 0.000 0.961 24 E CA 0.225 56.457 56.400 -0.279 0.000 0.823 24 E CB 0.194 29.791 29.700 -0.172 0.000 0.789 24 E HN 0.289 nan 8.360 nan 0.000 0.459 25 L N 0.946 122.019 121.223 -0.250 0.000 2.027 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 25 L C 2.050 178.681 176.870 -0.398 0.000 1.074 25 L CA 1.322 55.943 54.840 -0.365 0.000 0.745 25 L CB -0.080 41.646 42.059 -0.555 0.000 0.898 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 L N -0.962 120.011 121.223 -0.417 0.000 2.509 26 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 26 L C 1.399 178.187 176.870 -0.137 0.000 1.123 26 L CA 0.664 55.312 54.840 -0.320 0.000 0.856 26 L CB -0.289 41.528 42.059 -0.403 0.000 0.985 26 L HN 0.541 nan 8.230 nan 0.000 0.456 27 G N 0.755 109.497 108.800 -0.097 0.000 2.143 27 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 27 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 27 G C 0.042 175.000 174.900 0.098 0.000 0.991 27 G CA -0.212 44.866 45.100 -0.036 0.000 0.689 27 G HN 0.130 nan 8.290 nan 0.000 0.522 28 L N 1.044 122.384 121.223 0.194 0.000 2.483 28 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 28 L C 1.514 178.572 176.870 0.313 0.000 1.213 28 L CA 1.143 56.144 54.840 0.267 0.000 0.843 28 L CB 0.802 43.066 42.059 0.343 0.000 1.107 28 L HN 0.362 nan 8.230 nan 0.000 0.487 29 T N 3.289 117.980 114.554 0.228 0.000 2.832 29 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 29 T C -0.423 174.278 174.700 0.001 0.000 0.968 29 T CA -0.706 61.461 62.100 0.111 0.000 1.107 29 T CB 0.223 69.104 68.868 0.022 0.000 0.916 29 T HN 0.392 nan 8.240 nan 0.000 0.517 30 L N 4.980 126.072 121.223 -0.218 0.000 2.276 30 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 30 L C 0.274 176.994 176.870 -0.251 0.000 1.061 30 L CA 0.178 54.877 54.840 -0.234 0.000 0.807 30 L CB 0.811 42.535 42.059 -0.559 0.000 1.177 30 L HN 0.864 nan 8.230 nan 0.000 0.429 31 H N 3.549 122.631 119.070 0.020 0.000 2.506 31 H HA 0.676 5.232 4.556 -0.000 0.000 0.289 31 H C -0.013 175.351 175.328 0.061 0.000 1.009 31 H CA 0.527 56.596 56.048 0.036 0.000 1.303 31 H CB 0.514 30.296 29.762 0.034 0.000 1.453 31 H HN 0.665 nan 8.280 nan 0.000 0.526 32 A N -0.085 122.875 122.820 0.233 0.000 2.612 32 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 32 A C -1.289 176.387 177.584 0.153 0.000 1.075 32 A CA -0.734 51.413 52.037 0.183 0.000 0.680 32 A CB 1.827 20.966 19.000 0.231 0.000 1.279 32 A HN 0.170 nan 8.150 nan 0.000 0.411 33 R N -0.120 120.472 120.500 0.153 0.000 2.668 33 R HA 0.627 4.967 4.340 -0.000 0.000 0.272 33 R C -1.689 174.754 176.300 0.238 0.000 1.019 33 R CA -0.453 55.698 56.100 0.084 0.000 0.894 33 R CB 1.684 31.980 30.300 -0.006 0.000 1.228 33 R HN 1.090 nan 8.270 nan 0.000 0.460 34 W N 2.485 123.716 121.300 -0.113 0.000 3.179 34 W HA 0.475 5.135 4.660 0.000 0.000 0.372 34 W C -0.091 176.387 176.519 -0.068 0.000 1.137 34 W CA -0.716 56.578 57.345 -0.085 0.000 1.100 34 W CB -0.012 29.391 29.460 -0.095 0.000 1.503 34 W HN 0.325 nan 8.180 nan 0.000 0.601 35 N N -0.233 118.506 118.700 0.065 0.000 2.223 35 N HA -0.100 4.639 4.740 -0.000 0.000 0.185 35 N C 1.218 176.571 175.510 -0.262 0.000 1.016 35 N CA 2.362 55.365 53.050 -0.077 0.000 0.863 35 N CB -0.354 38.145 38.487 0.020 0.000 0.983 35 N HN 0.598 nan 8.380 nan 0.000 0.429 36 T N -3.768 110.522 114.554 -0.440 0.000 3.288 36 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 36 T C 0.396 174.655 174.700 -0.735 0.000 1.008 36 T CA -0.208 61.679 62.100 -0.354 0.000 0.929 36 T CB 0.490 69.398 68.868 0.067 0.000 1.152 36 T HN 0.162 nan 8.240 nan 0.000 0.517 37 G N 0.047 107.846 108.800 -1.669 0.000 2.488 37 G HA2 0.722 4.682 3.960 -0.000 0.000 0.301 37 G HA3 0.722 4.682 3.960 -0.000 0.000 0.301 37 G C -2.034 171.871 174.900 -1.658 0.000 1.339 37 G CA -0.343 43.691 45.100 -1.775 0.000 0.803 37 G HN 0.839 nan 8.290 nan 0.000 0.482 38 A N -0.875 121.345 122.820 -1.001 0.000 2.566 38 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 38 A C -1.937 175.634 177.584 -0.021 0.000 1.059 38 A CA -0.604 51.198 52.037 -0.391 0.000 0.691 38 A CB 0.903 19.784 19.000 -0.198 0.000 1.282 38 A HN 0.865 nan 8.150 nan 0.000 0.401 39 Y N 1.460 121.921 120.300 0.268 0.000 2.328 39 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 39 Y C -0.244 175.801 175.900 0.242 0.000 0.966 39 Y CA -0.766 57.518 58.100 0.306 0.000 1.136 39 Y CB 1.665 40.296 38.460 0.284 0.000 1.170 39 Y HN 0.587 nan 8.280 nan 0.000 0.470 40 L N 1.648 123.122 121.223 0.418 0.000 2.257 40 L HA 0.719 5.058 4.340 -0.000 0.000 0.257 40 L C -0.289 176.795 176.870 0.356 0.000 1.033 40 L CA -0.699 54.356 54.840 0.358 0.000 0.835 40 L CB 2.464 44.665 42.059 0.237 0.000 1.398 40 L HN 0.440 nan 8.230 nan 0.000 0.429 41 T N -0.203 114.570 114.554 0.365 0.000 2.921 41 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 41 T C -1.782 173.092 174.700 0.289 0.000 1.013 41 T CA -0.326 61.961 62.100 0.312 0.000 0.990 41 T CB 1.238 70.341 68.868 0.392 0.000 1.023 41 T HN 0.603 nan 8.240 nan 0.000 0.447 42 C N 4.486 123.951 119.300 0.275 0.000 2.321 42 C HA 0.758 5.218 4.460 -0.000 0.000 0.323 42 C C 1.403 176.536 174.990 0.240 0.000 1.191 42 C CA 0.841 60.032 59.018 0.288 0.000 1.455 42 C CB -1.285 26.697 27.740 0.403 0.000 2.083 42 C HN 1.263 nan 8.230 nan 0.000 0.442 43 G N 6.151 115.070 108.800 0.197 0.000 2.651 43 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.315 43 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.315 43 G C 0.773 175.757 174.900 0.140 0.000 1.258 43 G CA 1.001 46.195 45.100 0.156 0.000 1.002 43 G HN 1.025 nan 8.290 nan 0.000 0.551 44 D N 0.455 120.926 120.400 0.120 0.000 2.340 44 D HA 0.252 4.892 4.640 -0.000 0.000 0.220 44 D C 1.036 177.404 176.300 0.114 0.000 1.039 44 D CA 0.322 54.380 54.000 0.097 0.000 0.866 44 D CB 0.063 40.907 40.800 0.073 0.000 0.913 44 D HN 0.510 nan 8.370 nan 0.000 0.523 45 L N 1.117 122.430 121.223 0.151 0.000 2.312 45 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 45 L C -0.943 176.070 176.870 0.238 0.000 1.070 45 L CA -0.886 54.061 54.840 0.179 0.000 0.805 45 L CB 1.099 43.257 42.059 0.165 0.000 1.174 45 L HN 0.009 nan 8.230 nan 0.000 0.434 46 W N 7.010 128.321 121.300 0.018 0.000 2.358 46 W HA 0.509 5.169 4.660 0.000 0.000 0.307 46 W C -1.397 175.135 176.519 0.022 0.000 1.203 46 W CA -0.935 56.397 57.345 -0.022 0.000 1.279 46 W CB 0.659 30.068 29.460 -0.085 0.000 1.264 46 W HN 0.258 nan 8.180 nan 0.000 0.474 47 V N 8.014 128.123 119.914 0.327 0.000 2.417 47 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 47 V C -0.219 175.958 176.094 0.139 0.000 1.024 47 V CA -0.963 61.383 62.300 0.077 0.000 0.861 47 V CB 1.272 33.089 31.823 -0.010 0.000 0.985 47 V HN 0.595 nan 8.190 nan 0.000 0.436 48 C N 7.384 126.668 119.300 -0.026 0.000 2.298 48 C HA 0.655 5.115 4.460 -0.000 0.000 0.323 48 C C -0.262 174.680 174.990 -0.080 0.000 1.284 48 C CA -0.709 58.378 59.018 0.114 0.000 1.577 48 C CB -0.503 27.311 27.740 0.123 0.000 2.249 48 C HN 0.850 nan 8.230 nan 0.000 0.497 49 L N 5.802 126.961 121.223 -0.106 0.000 2.257 49 L HA 0.458 4.798 4.340 -0.000 0.000 0.290 49 L C 0.395 177.168 176.870 -0.162 0.000 1.044 49 L CA 0.261 54.989 54.840 -0.187 0.000 0.810 49 L CB 1.334 43.270 42.059 -0.205 0.000 1.193 49 L HN 0.732 nan 8.230 nan 0.000 0.425 50 S N 3.138 118.777 115.700 -0.103 0.000 2.552 50 S HA 0.313 4.783 4.470 -0.000 0.000 0.314 50 S C -0.771 173.813 174.600 -0.027 0.000 1.099 50 S CA -0.564 57.602 58.200 -0.057 0.000 1.070 50 S CB 0.584 63.793 63.200 0.016 0.000 0.998 50 S HN 0.390 nan 8.310 nan 0.000 0.474 51 Y N 4.356 124.582 120.300 -0.123 0.000 2.544 51 Y HA 0.382 4.932 4.550 -0.000 0.000 0.330 51 Y C -0.136 175.747 175.900 -0.028 0.000 1.136 51 Y CA 0.291 58.344 58.100 -0.078 0.000 1.417 51 Y CB 0.519 38.920 38.460 -0.099 0.000 1.229 51 Y HN 0.619 nan 8.280 nan 0.000 0.532 52 D N 5.975 125.892 120.400 -0.805 0.000 2.542 52 D HA 0.106 4.746 4.640 -0.000 0.000 0.252 52 D C 0.657 176.444 176.300 -0.856 0.000 1.222 52 D CA -0.361 53.246 54.000 -0.656 0.000 0.895 52 D CB 1.167 41.798 40.800 -0.281 0.000 1.207 52 D HN 0.826 nan 8.370 nan 0.000 0.558 53 E N 2.608 122.344 120.200 -0.772 0.000 2.253 53 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 53 E C 1.065 177.555 176.600 -0.184 0.000 1.014 53 E CA 1.157 57.354 56.400 -0.339 0.000 0.823 53 E CB 0.241 29.892 29.700 -0.081 0.000 0.736 53 E HN 0.562 nan 8.360 nan 0.000 0.478 54 A N 0.544 123.256 122.820 -0.179 0.000 2.218 54 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 54 A C 1.231 178.753 177.584 -0.103 0.000 1.168 54 A CA -0.163 51.811 52.037 -0.105 0.000 0.804 54 A CB 0.040 18.990 19.000 -0.082 0.000 0.834 54 A HN -0.061 nan 8.150 nan 0.000 0.482 55 R N 1.244 121.657 120.500 -0.145 0.000 2.347 55 R HA 0.419 4.758 4.340 -0.000 0.000 0.304 55 R C -0.277 175.981 176.300 -0.069 0.000 1.072 55 R CA 0.404 56.436 56.100 -0.113 0.000 0.980 55 R CB -0.125 30.102 30.300 -0.123 0.000 0.986 55 R HN 0.544 nan 8.270 nan 0.000 0.448 56 Q N 2.203 121.969 119.800 -0.056 0.000 2.495 56 Q HA 0.259 4.599 4.340 -0.000 0.000 0.283 56 Q C -1.165 174.826 176.000 -0.015 0.000 1.097 56 Q CA -1.178 54.622 55.803 -0.005 0.000 0.836 56 Q CB 1.755 30.498 28.738 0.008 0.000 1.426 56 Q HN 0.609 nan 8.270 nan 0.000 0.459 57 Y N 0.644 120.904 120.300 -0.067 0.000 2.632 57 Y HA 0.140 4.690 4.550 -0.000 0.000 0.329 57 Y C -0.773 175.071 175.900 -0.094 0.000 1.174 57 Y CA 0.218 58.268 58.100 -0.084 0.000 1.469 57 Y CB 0.481 38.907 38.460 -0.056 0.000 1.242 57 Y HN 0.217 nan 8.280 nan 0.000 0.540 58 V N 9.599 129.258 119.914 -0.425 0.000 2.313 58 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 58 V C -2.029 173.907 176.094 -0.264 0.000 1.017 58 V CA -1.936 60.212 62.300 -0.253 0.000 0.823 58 V CB 0.999 32.648 31.823 -0.290 0.000 1.010 58 V HN 0.697 nan 8.190 nan 0.000 0.443 59 P HA 0.214 nan 4.420 nan 0.000 0.272 59 P C -2.183 175.109 177.300 -0.013 0.000 1.223 59 P CA -1.598 61.580 63.100 0.130 0.000 0.784 59 P CB 0.715 32.507 31.700 0.154 0.000 0.923 60 P HA -0.082 nan 4.420 nan 0.000 0.229 60 P C 1.042 178.334 177.300 -0.013 0.000 1.160 60 P CA 1.245 64.311 63.100 -0.057 0.000 0.777 60 P CB 0.214 31.942 31.700 0.047 0.000 0.814 61 Q N -0.099 119.713 119.800 0.020 0.000 2.369 61 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 61 Q C 1.891 177.887 176.000 -0.005 0.000 0.963 61 Q CA 1.144 56.958 55.803 0.018 0.000 0.894 61 Q CB -0.359 28.395 28.738 0.026 0.000 0.965 61 Q HN 0.222 nan 8.270 nan 0.000 0.475 62 E N -0.461 119.725 120.200 -0.024 0.000 2.364 62 E HA 0.071 4.421 4.350 -0.000 0.000 0.196 62 E C -0.244 176.319 176.600 -0.062 0.000 0.990 62 E CA 0.084 56.462 56.400 -0.036 0.000 0.886 62 E CB 0.555 30.236 29.700 -0.032 0.000 0.866 62 E HN 0.265 nan 8.360 nan 0.000 0.493 63 S N 0.452 116.094 115.700 -0.097 0.000 2.651 63 S HA 0.439 4.909 4.470 -0.000 0.000 0.291 63 S C -0.052 174.488 174.600 -0.100 0.000 1.141 63 S CA -0.882 57.243 58.200 -0.125 0.000 1.027 63 S CB 1.594 64.671 63.200 -0.205 0.000 1.043 63 S HN 0.092 nan 8.310 nan 0.000 0.530 64 D N -0.067 120.286 120.400 -0.078 0.000 2.440 64 D HA 0.098 4.738 4.640 -0.000 0.000 0.269 64 D C 0.506 176.798 176.300 -0.014 0.000 1.249 64 D CA -0.655 53.335 54.000 -0.018 0.000 1.055 64 D CB -0.189 40.612 40.800 0.003 0.000 1.104 64 D HN 0.485 nan 8.370 nan 0.000 0.561 65 Y N -0.393 119.867 120.300 -0.066 0.000 2.616 65 Y HA 0.082 4.632 4.550 -0.000 0.000 0.296 65 Y C 0.364 176.283 175.900 0.033 0.000 1.154 65 Y CA 0.287 58.388 58.100 0.002 0.000 1.325 65 Y CB -0.518 37.991 38.460 0.081 0.000 1.007 65 Y HN 0.208 nan 8.280 nan 0.000 0.542 66 T N 4.029 118.531 114.554 -0.087 0.000 2.849 66 T HA -0.019 4.330 4.350 -0.000 0.000 0.289 66 T C -0.364 174.068 174.700 -0.446 0.000 1.010 66 T CA 0.886 62.842 62.100 -0.241 0.000 1.161 66 T CB -0.420 68.334 68.868 -0.190 0.000 0.989 66 T HN 0.499 nan 8.240 nan 0.000 0.523 67 H N 0.994 119.647 119.070 -0.694 0.000 2.948 67 H HA 0.375 4.931 4.556 -0.000 0.000 0.315 67 H C -1.955 172.878 175.328 -0.825 0.000 1.360 67 H CA -1.212 54.326 56.048 -0.850 0.000 1.125 67 H CB 0.794 30.309 29.762 -0.411 0.000 1.844 67 H HN 0.587 nan 8.280 nan 0.000 0.529 68 Y N 0.008 120.376 120.300 0.113 0.000 2.338 68 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 68 Y C -0.094 175.831 175.900 0.042 0.000 0.968 68 Y CA -0.850 57.239 58.100 -0.019 0.000 1.123 68 Y CB 2.166 40.676 38.460 0.083 0.000 1.165 68 Y HN 0.886 nan 8.280 nan 0.000 0.452 69 A N 3.565 126.359 122.820 -0.042 0.000 2.337 69 A HA 0.882 5.202 4.320 -0.000 0.000 0.329 69 A C -1.614 175.876 177.584 -0.158 0.000 1.146 69 A CA -0.609 51.478 52.037 0.084 0.000 0.800 69 A CB 0.627 19.704 19.000 0.129 0.000 1.220 69 A HN 0.621 nan 8.150 nan 0.000 0.472 70 F N 0.719 120.848 119.950 0.299 0.000 2.493 70 F HA 0.397 4.924 4.527 -0.000 0.000 0.329 70 F C 0.796 176.750 175.800 0.257 0.000 1.126 70 F CA -0.228 57.939 58.000 0.279 0.000 0.937 70 F CB 2.418 41.605 39.000 0.311 0.000 1.146 70 F HN 0.489 nan 8.300 nan 0.000 0.442 71 T N 3.742 118.501 114.554 0.342 0.000 2.916 71 T HA 0.464 4.814 4.350 -0.000 0.000 0.303 71 T C -0.342 174.502 174.700 0.240 0.000 1.025 71 T CA -0.248 62.004 62.100 0.253 0.000 1.142 71 T CB 0.584 69.561 68.868 0.182 0.000 0.947 71 T HN 0.492 nan 8.240 nan 0.000 0.544 72 V N 0.167 120.198 119.914 0.195 0.000 2.841 72 V HA 0.906 5.026 4.120 -0.000 0.000 0.310 72 V C 0.062 176.222 176.094 0.111 0.000 1.090 72 V CA -1.730 60.664 62.300 0.156 0.000 0.930 72 V CB 1.261 33.184 31.823 0.167 0.000 1.014 72 V HN 1.060 nan 8.190 nan 0.000 0.425 73 A N 1.923 124.792 122.820 0.082 0.000 2.561 73 A HA 0.169 4.489 4.320 -0.000 0.000 0.234 73 A C 1.195 178.817 177.584 0.063 0.000 1.055 73 A CA 0.826 52.896 52.037 0.055 0.000 0.756 73 A CB -0.109 18.917 19.000 0.043 0.000 0.986 73 A HN 1.164 nan 8.150 nan 0.000 0.505 74 E N 0.926 121.146 120.200 0.032 0.000 2.097 74 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 74 E C 1.461 178.100 176.600 0.065 0.000 1.000 74 E CA 2.071 58.486 56.400 0.025 0.000 0.804 74 E CB 0.014 29.704 29.700 -0.016 0.000 0.740 74 E HN 0.858 nan 8.360 nan 0.000 0.454 75 E N 0.707 120.933 120.200 0.043 0.000 2.110 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 75 E C 1.570 178.194 176.600 0.041 0.000 0.988 75 E CA 1.453 57.874 56.400 0.035 0.000 0.804 75 E CB -0.053 29.657 29.700 0.017 0.000 0.745 75 E HN 0.260 nan 8.360 nan 0.000 0.458 76 D N -0.569 119.858 120.400 0.045 0.000 2.347 76 D HA -0.025 4.615 4.640 -0.000 0.000 0.213 76 D C 1.271 177.577 176.300 0.010 0.000 0.985 76 D CA 0.069 54.075 54.000 0.010 0.000 0.879 76 D CB -0.171 40.630 40.800 0.003 0.000 0.919 76 D HN 0.071 nan 8.370 nan 0.000 0.526 77 F N 2.380 122.291 119.950 -0.065 0.000 2.027 77 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 77 F C 2.229 177.951 175.800 -0.130 0.000 1.129 77 F CA 1.827 59.779 58.000 -0.079 0.000 1.195 77 F CB -0.078 38.892 39.000 -0.051 0.000 0.960 77 F HN -0.121 nan 8.300 nan 0.000 0.485 78 E N 0.273 120.458 120.200 -0.026 0.000 2.038 78 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 78 E C -0.213 176.223 176.600 -0.273 0.000 1.000 78 E CA 1.900 58.206 56.400 -0.157 0.000 0.803 78 E CB -1.475 28.236 29.700 0.018 0.000 0.750 78 E HN 0.263 nan 8.360 nan 0.000 0.448 79 P HA -0.168 nan 4.420 nan 0.000 0.215 79 P C 1.704 178.829 177.300 -0.291 0.000 1.157 79 P CA 0.921 63.902 63.100 -0.198 0.000 0.874 79 P CB -0.085 31.537 31.700 -0.131 0.000 0.790 80 L N -0.537 120.481 121.223 -0.341 0.000 2.012 80 L HA -0.147 4.192 4.340 -0.000 0.000 0.210 80 L C 2.290 178.758 176.870 -0.671 0.000 1.073 80 L CA 2.116 56.699 54.840 -0.428 0.000 0.748 80 L CB -1.739 40.097 42.059 -0.372 0.000 0.891 80 L HN 0.011 nan 8.230 nan 0.000 0.431 81 S N -0.657 114.481 115.700 -0.937 0.000 2.359 81 S HA -0.321 4.149 4.470 -0.000 0.000 0.223 81 S C 1.834 175.896 174.600 -0.896 0.000 1.039 81 S CA 1.751 59.095 58.200 -1.428 0.000 1.042 81 S CB -0.310 62.086 63.200 -1.341 0.000 0.915 81 S HN 0.460 nan 8.310 nan 0.000 0.439 82 Q N 0.869 120.347 119.800 -0.537 0.000 2.135 82 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 82 Q C 2.395 178.228 176.000 -0.277 0.000 0.981 82 Q CA 1.278 56.890 55.803 -0.318 0.000 0.856 82 Q CB -0.083 28.522 28.738 -0.221 0.000 0.902 82 Q HN 0.469 nan 8.270 nan 0.000 0.425 83 R N -0.255 120.058 120.500 -0.312 0.000 2.081 83 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 83 R C 1.984 178.131 176.300 -0.256 0.000 1.131 83 R CA 1.201 57.149 56.100 -0.253 0.000 0.960 83 R CB -0.172 29.974 30.300 -0.256 0.000 0.856 83 R HN 0.247 nan 8.270 nan 0.000 0.436 84 L N 1.630 122.638 121.223 -0.358 0.000 2.046 84 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 84 L C 2.174 178.978 176.870 -0.110 0.000 1.077 84 L CA 1.788 56.446 54.840 -0.304 0.000 0.747 84 L CB -0.815 40.939 42.059 -0.508 0.000 0.896 84 L HN 0.244 nan 8.230 nan 0.000 0.432 85 E N -1.088 119.044 120.200 -0.112 0.000 2.110 85 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 85 E C 2.161 178.752 176.600 -0.015 0.000 0.988 85 E CA 0.947 57.353 56.400 0.011 0.000 0.804 85 E CB -0.103 29.598 29.700 0.002 0.000 0.745 85 E HN 0.518 nan 8.360 nan 0.000 0.458 86 Q N -0.364 119.395 119.800 -0.068 0.000 2.291 86 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 86 Q C 1.536 177.517 176.000 -0.033 0.000 0.970 86 Q CA 1.122 56.894 55.803 -0.052 0.000 0.876 86 Q CB 0.167 28.859 28.738 -0.077 0.000 0.935 86 Q HN 0.209 nan 8.270 nan 0.000 0.455 87 A N -0.833 121.968 122.820 -0.033 0.000 2.308 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.217 87 A C 1.204 178.816 177.584 0.048 0.000 1.216 87 A CA 0.496 52.529 52.037 -0.006 0.000 0.864 87 A CB -0.129 18.849 19.000 -0.037 0.000 0.902 87 A HN 0.360 nan 8.150 nan 0.000 0.499 88 G N -0.706 108.128 108.800 0.056 0.000 2.198 88 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.257 88 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.257 88 G C 0.271 175.251 174.900 0.133 0.000 1.042 88 G CA 0.237 45.387 45.100 0.082 0.000 0.791 88 G HN 0.770 nan 8.290 nan 0.000 0.502 89 V N 0.419 120.440 119.914 0.178 0.000 2.963 89 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 89 V C 1.344 177.586 176.094 0.248 0.000 1.077 89 V CA 0.903 63.369 62.300 0.276 0.000 1.124 89 V CB 1.255 33.281 31.823 0.338 0.000 0.987 89 V HN 0.409 nan 8.190 nan 0.000 0.487 90 T N 6.366 121.083 114.554 0.271 0.000 2.856 90 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 90 T C -0.149 174.704 174.700 0.254 0.000 0.980 90 T CA -0.226 62.012 62.100 0.231 0.000 1.091 90 T CB 0.351 69.358 68.868 0.232 0.000 0.936 90 T HN 0.289 nan 8.240 nan 0.000 0.503 91 I N 5.000 125.664 120.570 0.157 0.000 2.315 91 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 91 I C 0.926 177.109 176.117 0.110 0.000 1.006 91 I CA -1.206 60.119 61.300 0.042 0.000 1.265 91 I CB 0.932 38.907 38.000 -0.041 0.000 1.387 91 I HN 0.888 nan 8.210 nan 0.000 0.475 92 W N 5.661 126.957 121.300 -0.007 0.000 3.177 92 W HA 0.368 5.028 4.660 -0.000 0.000 0.309 92 W C -0.017 176.451 176.519 -0.086 0.000 1.224 92 W CA -0.432 56.896 57.345 -0.029 0.000 1.718 92 W CB 0.724 30.166 29.460 -0.030 0.000 1.078 92 W HN 0.419 nan 8.180 nan 0.000 0.618 93 K N 1.673 121.742 120.400 -0.551 0.000 2.543 93 K HA 0.126 4.446 4.320 -0.000 0.000 0.255 93 K C -0.740 175.590 176.600 -0.450 0.000 0.934 93 K CA -0.341 55.551 56.287 -0.659 0.000 0.810 93 K CB 2.201 33.810 32.500 -1.484 0.000 1.315 93 K HN -0.254 nan 8.250 nan 0.000 0.433 94 Q N 2.286 121.926 119.800 -0.267 0.000 2.303 94 Q HA 0.165 4.505 4.340 -0.000 0.000 0.257 94 Q C -0.658 175.282 176.000 -0.100 0.000 0.941 94 Q CA -0.595 55.139 55.803 -0.115 0.000 0.931 94 Q CB 1.283 29.988 28.738 -0.056 0.000 1.215 94 Q HN 0.424 nan 8.270 nan 0.000 0.437 95 N N 2.643 121.374 118.700 0.051 0.000 2.416 95 N HA -0.059 4.680 4.740 -0.000 0.000 0.265 95 N C 1.110 176.664 175.510 0.072 0.000 1.195 95 N CA 0.198 53.319 53.050 0.118 0.000 0.943 95 N CB 0.614 39.277 38.487 0.293 0.000 1.115 95 N HN 0.440 nan 8.380 nan 0.000 0.481 96 K N 0.446 120.866 120.400 0.033 0.000 2.166 96 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 96 K C -0.299 176.324 176.600 0.038 0.000 1.052 96 K CA 0.505 56.805 56.287 0.021 0.000 0.969 96 K CB 0.118 32.613 32.500 -0.008 0.000 0.761 96 K HN 0.332 nan 8.250 nan 0.000 0.459 97 S N 3.358 119.090 115.700 0.053 0.000 2.543 97 S HA 0.167 4.637 4.470 -0.000 0.000 0.299 97 S C -0.547 174.092 174.600 0.064 0.000 1.125 97 S CA -0.788 57.445 58.200 0.055 0.000 1.098 97 S CB 0.784 64.019 63.200 0.059 0.000 1.063 97 S HN 0.168 nan 8.310 nan 0.000 0.493 98 E N 2.571 122.806 120.200 0.058 0.000 2.414 98 E HA -0.034 4.316 4.350 -0.000 0.000 0.246 98 E C 0.774 177.405 176.600 0.053 0.000 1.200 98 E CA 0.049 56.489 56.400 0.066 0.000 0.994 98 E CB -0.649 29.087 29.700 0.060 0.000 1.098 98 E HN 0.716 nan 8.360 nan 0.000 0.452 99 G N 0.680 109.522 108.800 0.069 0.000 2.461 99 G HA2 0.453 4.413 3.960 -0.000 0.000 0.329 99 G HA3 0.453 4.413 3.960 -0.000 0.000 0.329 99 G C -0.230 174.657 174.900 -0.022 0.000 1.170 99 G CA -0.554 44.568 45.100 0.037 0.000 0.935 99 G HN 0.386 nan 8.290 nan 0.000 0.492 100 A N 0.932 123.631 122.820 -0.202 0.000 3.056 100 A HA 0.603 4.923 4.320 -0.000 0.000 0.274 100 A C 0.287 177.653 177.584 -0.364 0.000 1.661 100 A CA -0.233 51.381 52.037 -0.704 0.000 1.363 100 A CB -0.565 17.828 19.000 -1.012 0.000 1.139 100 A HN 0.556 nan 8.150 nan 0.000 0.598 101 S N 0.397 116.180 115.700 0.140 0.000 2.575 101 S HA 0.615 5.085 4.470 -0.000 0.000 0.278 101 S C -1.192 173.600 174.600 0.320 0.000 1.139 101 S CA -0.436 57.926 58.200 0.271 0.000 0.954 101 S CB 1.191 64.445 63.200 0.088 0.000 1.054 101 S HN 0.555 nan 8.310 nan 0.000 0.483 102 F N 3.358 123.341 119.950 0.056 0.000 2.477 102 F HA 0.630 5.157 4.527 -0.000 0.000 0.335 102 F C -1.845 173.917 175.800 -0.064 0.000 1.130 102 F CA -0.764 57.248 58.000 0.021 0.000 0.948 102 F CB 0.779 39.727 39.000 -0.088 0.000 1.154 102 F HN 0.562 nan 8.300 nan 0.000 0.439 103 Y N 7.781 127.771 120.300 -0.518 0.000 2.342 103 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 103 Y C -0.636 175.038 175.900 -0.378 0.000 0.965 103 Y CA -0.947 56.830 58.100 -0.539 0.000 1.159 103 Y CB 0.936 38.586 38.460 -1.349 0.000 1.157 103 Y HN 0.524 nan 8.280 nan 0.000 0.486 104 F N 0.917 120.940 119.950 0.123 0.000 2.626 104 F HA 0.847 5.373 4.527 -0.000 0.000 0.311 104 F C -1.960 174.120 175.800 0.465 0.000 1.088 104 F CA -1.669 56.482 58.000 0.251 0.000 0.949 104 F CB 1.197 40.294 39.000 0.163 0.000 1.322 104 F HN 0.116 nan 8.300 nan 0.000 0.461 105 L N 2.334 123.772 121.223 0.358 0.000 2.343 105 L HA 0.381 4.720 4.340 -0.000 0.000 0.275 105 L C -0.190 176.703 176.870 0.038 0.000 1.056 105 L CA -0.979 53.925 54.840 0.106 0.000 0.804 105 L CB 1.118 43.238 42.059 0.101 0.000 1.203 105 L HN 0.775 nan 8.230 nan 0.000 0.440 106 D N 2.392 122.683 120.400 -0.181 0.000 2.423 106 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 106 D C -2.156 173.857 176.300 -0.478 0.000 1.174 106 D CA -1.952 51.656 54.000 -0.653 0.000 1.008 106 D CB 1.251 41.935 40.800 -0.193 0.000 1.101 106 D HN 0.152 nan 8.370 nan 0.000 0.516 107 P HA -0.031 nan 4.420 nan 0.000 0.226 107 P C 0.181 177.526 177.300 0.075 0.000 1.146 107 P CA 1.021 64.040 63.100 -0.136 0.000 0.773 107 P CB 0.211 31.853 31.700 -0.098 0.000 0.772 108 D N -2.399 117.945 120.400 -0.093 0.000 2.395 108 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 108 D C 1.373 177.181 176.300 -0.820 0.000 1.110 108 D CA 0.458 54.304 54.000 -0.257 0.000 0.835 108 D CB 0.376 41.082 40.800 -0.156 0.000 0.965 108 D HN 0.096 nan 8.370 nan 0.000 0.505 109 G N 1.355 109.648 108.800 -0.846 0.000 2.157 109 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 109 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 109 G C 0.272 174.860 174.900 -0.520 0.000 0.982 109 G CA -0.421 44.131 45.100 -0.914 0.000 0.650 109 G HN 0.369 nan 8.290 nan 0.000 0.527 110 H N 0.807 119.735 119.070 -0.236 0.000 3.034 110 H HA 0.176 4.732 4.556 -0.000 0.000 0.324 110 H C 0.777 176.020 175.328 -0.142 0.000 1.015 110 H CA 0.606 56.612 56.048 -0.070 0.000 1.429 110 H CB 0.634 30.489 29.762 0.154 0.000 1.429 110 H HN 0.257 nan 8.280 nan 0.000 0.585 111 K N 4.475 124.777 120.400 -0.163 0.000 2.284 111 K HA 0.287 4.607 4.320 -0.000 0.000 0.287 111 K C -0.075 176.501 176.600 -0.041 0.000 1.081 111 K CA -0.177 55.805 56.287 -0.508 0.000 0.910 111 K CB 0.521 32.290 32.500 -1.220 0.000 1.088 111 K HN 0.310 nan 8.250 nan 0.000 0.478 112 L N 1.980 123.267 121.223 0.108 0.000 2.313 112 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 112 L C -0.261 176.733 176.870 0.207 0.000 1.010 112 L CA -0.847 54.055 54.840 0.103 0.000 0.814 112 L CB 1.823 43.553 42.059 -0.549 0.000 1.304 112 L HN 0.617 nan 8.230 nan 0.000 0.441 113 E N 1.552 121.958 120.200 0.344 0.000 2.321 113 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 113 E C -1.846 175.077 176.600 0.538 0.000 0.902 113 E CA -0.637 55.950 56.400 0.312 0.000 0.758 113 E CB 2.225 32.030 29.700 0.175 0.000 1.213 113 E HN 0.470 nan 8.360 nan 0.000 0.426 114 L N 3.903 125.467 121.223 0.568 0.000 2.275 114 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 114 L C -0.370 176.806 176.870 0.511 0.000 1.046 114 L CA -0.721 54.439 54.840 0.533 0.000 0.805 114 L CB 0.852 43.154 42.059 0.404 0.000 1.193 114 L HN 0.495 nan 8.230 nan 0.000 0.426 115 H N 2.104 121.364 119.070 0.317 0.000 2.679 115 H HA 0.551 5.107 4.556 -0.000 0.000 0.360 115 H C -1.288 174.142 175.328 0.171 0.000 1.105 115 H CA -0.507 55.662 56.048 0.202 0.000 1.196 115 H CB 2.005 31.852 29.762 0.142 0.000 1.636 115 H HN 0.238 nan 8.280 nan 0.000 0.531 116 V N 4.569 124.206 119.914 -0.462 0.000 2.394 116 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 116 V C 0.290 175.988 176.094 -0.660 0.000 1.031 116 V CA 0.447 62.506 62.300 -0.402 0.000 0.881 116 V CB 0.855 32.463 31.823 -0.359 0.000 0.982 116 V HN 1.118 nan 8.190 nan 0.000 0.451 117 G N 3.604 112.223 108.800 -0.302 0.000 2.764 117 G HA2 0.092 4.052 3.960 -0.000 0.000 0.678 117 G HA3 0.092 4.052 3.960 -0.000 0.000 0.678 117 G C -0.420 174.507 174.900 0.045 0.000 1.341 117 G CA -0.397 44.614 45.100 -0.147 0.000 0.836 117 G HN 1.102 nan 8.290 nan 0.000 0.632 118 S N 1.066 116.805 115.700 0.065 0.000 2.634 118 S HA 0.539 5.008 4.470 -0.000 0.000 0.261 118 S C 1.630 176.301 174.600 0.119 0.000 1.271 118 S CA 0.096 58.353 58.200 0.094 0.000 0.985 118 S CB 1.440 64.677 63.200 0.060 0.000 0.968 118 S HN 1.887 nan 8.310 nan 0.000 0.568 119 L N 0.768 122.052 121.223 0.101 0.000 2.191 119 L HA 0.092 4.432 4.340 -0.000 0.000 0.212 119 L C 2.409 179.329 176.870 0.083 0.000 1.103 119 L CA 2.099 56.995 54.840 0.095 0.000 0.769 119 L CB -1.442 40.662 42.059 0.076 0.000 0.908 119 L HN 0.883 nan 8.230 nan 0.000 0.438 120 A N -0.255 122.604 122.820 0.065 0.000 1.873 120 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 120 A C 2.484 180.095 177.584 0.046 0.000 1.186 120 A CA 1.631 53.696 52.037 0.047 0.000 0.616 120 A CB -1.177 17.841 19.000 0.031 0.000 0.823 120 A HN 0.560 nan 8.150 nan 0.000 0.442 121 A N -0.103 122.748 122.820 0.051 0.000 1.902 121 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 121 A C 2.174 179.799 177.584 0.068 0.000 1.181 121 A CA 2.204 54.269 52.037 0.046 0.000 0.623 121 A CB -0.449 18.573 19.000 0.038 0.000 0.818 121 A HN 0.481 nan 8.150 nan 0.000 0.443 122 R N 0.120 120.683 120.500 0.106 0.000 2.096 122 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 122 R C 1.767 178.128 176.300 0.100 0.000 1.127 122 R CA 1.680 57.852 56.100 0.121 0.000 0.968 122 R CB -0.824 29.564 30.300 0.147 0.000 0.861 122 R HN 0.513 nan 8.270 nan 0.000 0.440 123 L N -0.324 120.962 121.223 0.105 0.000 2.072 123 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 123 L C 2.533 179.438 176.870 0.059 0.000 1.079 123 L CA 1.200 56.129 54.840 0.148 0.000 0.752 123 L CB -0.667 41.478 42.059 0.143 0.000 0.906 123 L HN 0.308 nan 8.230 nan 0.000 0.436 124 A N 0.249 123.072 122.820 0.005 0.000 1.908 124 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 124 A C 2.545 180.117 177.584 -0.021 0.000 1.181 124 A CA 1.843 53.856 52.037 -0.039 0.000 0.627 124 A CB -0.726 18.258 19.000 -0.026 0.000 0.818 124 A HN 0.398 nan 8.150 nan 0.000 0.445 125 A N -0.734 122.094 122.820 0.013 0.000 1.877 125 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 125 A C 2.303 179.880 177.584 -0.012 0.000 1.186 125 A CA 1.739 53.784 52.037 0.012 0.000 0.620 125 A CB -1.387 17.638 19.000 0.041 0.000 0.822 125 A HN 0.660 nan 8.150 nan 0.000 0.443 126 C N -0.744 118.548 119.300 -0.013 0.000 2.411 126 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 126 C C 2.780 177.856 174.990 0.143 0.000 1.288 126 C CA 0.826 59.830 59.018 -0.023 0.000 1.764 126 C CB -1.346 26.370 27.740 -0.039 0.000 1.974 126 C HN 0.499 nan 8.230 nan 0.000 0.498 127 R N 0.998 121.517 120.500 0.031 0.000 2.096 127 R HA -0.074 4.265 4.340 -0.000 0.000 0.235 127 R C 2.074 178.347 176.300 -0.046 0.000 1.127 127 R CA 1.069 57.092 56.100 -0.128 0.000 0.968 127 R CB -0.438 29.677 30.300 -0.308 0.000 0.861 127 R HN 0.630 nan 8.270 nan 0.000 0.440 128 E N 0.710 120.890 120.200 -0.033 0.000 2.072 128 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 128 E C 0.544 177.142 176.600 -0.003 0.000 0.985 128 E CA 1.072 57.461 56.400 -0.019 0.000 0.801 128 E CB 0.026 29.717 29.700 -0.014 0.000 0.750 128 E HN -0.030 nan 8.360 nan 0.000 0.452 129 K N 0.766 121.161 120.400 -0.007 0.000 2.803 129 K HA 0.252 4.572 4.320 -0.000 0.000 0.229 129 K C -2.977 173.592 176.600 -0.052 0.000 1.084 129 K CA -1.906 54.379 56.287 -0.004 0.000 1.063 129 K CB 1.339 33.847 32.500 0.014 0.000 1.254 129 K HN -0.233 nan 8.250 nan 0.000 0.551 130 P HA 0.079 nan 4.420 nan 0.000 0.271 130 P C -0.604 176.681 177.300 -0.024 0.000 1.216 130 P CA 0.004 63.062 63.100 -0.069 0.000 0.776 130 P CB 0.241 31.971 31.700 0.050 0.000 0.881 131 Y N 0.372 120.676 120.300 0.006 0.000 2.385 131 Y HA 0.228 4.778 4.550 -0.000 0.000 0.346 131 Y C 1.495 177.380 175.900 -0.025 0.000 1.270 131 Y CA -1.434 56.657 58.100 -0.016 0.000 1.472 131 Y CB 0.260 38.698 38.460 -0.037 0.000 1.354 131 Y HN 0.355 nan 8.280 nan 0.000 0.611 132 A N 1.076 123.991 122.820 0.158 0.000 2.546 132 A HA 0.357 4.677 4.320 -0.000 0.000 0.243 132 A C 1.249 178.861 177.584 0.047 0.000 1.063 132 A CA 0.525 52.604 52.037 0.070 0.000 0.757 132 A CB -1.123 17.899 19.000 0.036 0.000 0.991 132 A HN 1.374 nan 8.150 nan 0.000 0.503 133 G N 1.235 110.048 108.800 0.022 0.000 2.148 133 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 133 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 133 G C 0.290 175.173 174.900 -0.028 0.000 0.981 133 G CA 0.545 45.645 45.100 0.000 0.000 0.670 133 G HN 1.242 nan 8.290 nan 0.000 0.528 134 M N 0.777 120.350 119.600 -0.045 0.000 2.248 134 M HA 0.515 4.995 4.480 -0.000 0.000 0.345 134 M C -0.139 176.036 176.300 -0.208 0.000 1.243 134 M CA 0.454 55.653 55.300 -0.168 0.000 1.090 134 M CB 0.858 33.320 32.600 -0.229 0.000 1.683 134 M HN 0.141 nan 8.290 nan 0.000 0.450 135 V N 6.480 126.206 119.914 -0.313 0.000 2.612 135 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 135 V C -1.171 174.747 176.094 -0.295 0.000 1.059 135 V CA -0.600 61.590 62.300 -0.183 0.000 0.886 135 V CB 1.576 33.355 31.823 -0.074 0.000 1.007 135 V HN 0.702 nan 8.190 nan 0.000 0.426 136 F N 1.770 121.721 119.950 0.002 0.000 2.399 136 F HA 0.342 4.869 4.527 -0.000 0.000 0.334 136 F C 1.738 177.540 175.800 0.004 0.000 1.097 136 F CA -0.360 57.641 58.000 0.001 0.000 1.076 136 F CB 1.644 40.639 39.000 -0.007 0.000 1.162 136 F HN 0.426 nan 8.300 nan 0.000 0.495 137 T N 0.633 115.295 114.554 0.179 0.000 3.228 137 T HA -0.035 4.315 4.350 -0.000 0.000 0.261 137 T C 0.514 175.270 174.700 0.094 0.000 1.171 137 T CA 0.520 62.682 62.100 0.104 0.000 1.056 137 T CB -0.596 68.314 68.868 0.069 0.000 0.938 137 T HN 0.491 nan 8.240 nan 0.000 0.539 138 S N 0.000 115.769 115.700 0.115 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.240 58.200 0.067 0.000 1.107 138 S CB 0.000 63.220 63.200 0.033 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517