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 2glm_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.778 176.000 -0.370 0.000 1.003 11 Q CA 0.000 55.657 55.803 -0.244 0.000 1.022 11 Q CB 0.000 28.549 28.738 -0.315 0.000 1.108 12 F N 1.376 121.175 119.950 -0.252 0.000 2.427 12 F HA 0.563 5.090 4.527 0.000 0.000 0.346 12 F C -0.171 175.514 175.800 -0.191 0.000 1.120 12 F CA -0.403 57.594 58.000 -0.006 0.000 1.033 12 F CB 0.704 39.677 39.000 -0.045 0.000 1.126 12 F HN 0.362 nan 8.300 nan 0.000 0.462 13 F N 2.157 122.312 119.950 0.341 0.000 2.377 13 F HA 0.321 4.848 4.527 0.000 0.000 0.335 13 F C 1.597 177.393 175.800 -0.006 0.000 1.099 13 F CA -0.627 57.398 58.000 0.042 0.000 1.072 13 F CB 0.211 39.170 39.000 -0.069 0.000 1.417 13 F HN 0.353 nan 8.300 nan 0.000 0.495 14 I N 1.429 122.084 120.570 0.141 0.000 2.194 14 I HA -0.274 3.896 4.170 0.000 0.000 0.246 14 I C 2.469 178.628 176.117 0.070 0.000 1.093 14 I CA 1.754 63.094 61.300 0.068 0.000 1.355 14 I CB -0.662 37.365 38.000 0.046 0.000 1.046 14 I HN 0.665 nan 8.210 nan 0.000 0.413 15 E N -0.647 119.554 120.200 0.001 0.000 2.268 15 E HA -0.265 4.085 4.350 0.000 0.000 0.195 15 E C 1.764 178.436 176.600 0.120 0.000 0.995 15 E CA 1.468 57.865 56.400 -0.005 0.000 0.836 15 E CB -0.811 28.836 29.700 -0.088 0.000 0.763 15 E HN 0.616 nan 8.360 nan 0.000 0.491 16 H N 1.084 120.347 119.070 0.322 0.000 2.372 16 H HA 0.157 4.713 4.556 0.000 0.000 0.301 16 H C 2.471 178.122 175.328 0.538 0.000 1.065 16 H CA 0.994 57.370 56.048 0.547 0.000 1.364 16 H CB -0.193 29.916 29.762 0.578 0.000 1.406 16 H HN 0.159 nan 8.280 nan 0.000 0.521 17 I N 0.590 121.453 120.570 0.489 0.000 2.208 17 I HA -0.255 3.915 4.170 0.000 0.000 0.245 17 I C 2.075 178.316 176.117 0.206 0.000 1.097 17 I CA 0.732 62.245 61.300 0.355 0.000 1.363 17 I CB -0.213 37.868 38.000 0.135 0.000 1.051 17 I HN 0.117 nan 8.210 nan 0.000 0.413 18 L N 0.403 121.718 121.223 0.153 0.000 2.127 18 L HA -0.226 4.114 4.340 0.000 0.000 0.211 18 L C 2.431 179.323 176.870 0.036 0.000 1.089 18 L CA 1.802 56.690 54.840 0.081 0.000 0.757 18 L CB -1.212 40.889 42.059 0.070 0.000 0.899 18 L HN 0.395 nan 8.230 nan 0.000 0.434 19 Q N -1.729 118.116 119.800 0.075 0.000 2.435 19 Q HA -0.041 4.299 4.340 0.000 0.000 0.207 19 Q C 1.522 177.368 176.000 -0.256 0.000 0.956 19 Q CA 0.486 56.264 55.803 -0.041 0.000 0.917 19 Q CB 0.500 29.276 28.738 0.063 0.000 0.997 19 Q HN 0.392 nan 8.270 nan 0.000 0.497 20 I N -0.471 119.941 120.570 -0.264 0.000 3.345 20 I HA 0.064 4.234 4.170 0.000 0.000 0.258 20 I C 0.899 176.615 176.117 -0.668 0.000 1.134 20 I CA 0.384 61.334 61.300 -0.582 0.000 1.457 20 I CB -0.431 37.161 38.000 -0.679 0.000 1.425 20 I HN 0.076 nan 8.210 nan 0.000 0.461 21 L N 3.585 124.635 121.223 -0.289 0.000 2.426 21 L HA 0.117 4.457 4.340 0.000 0.000 0.271 21 L C -1.172 175.676 176.870 -0.036 0.000 1.169 21 L CA -0.867 53.909 54.840 -0.106 0.000 0.836 21 L CB 0.356 42.473 42.059 0.096 0.000 1.112 21 L HN 0.030 nan 8.230 nan 0.000 0.465 22 P HA -0.020 nan 4.420 nan 0.000 0.239 22 P C 0.023 177.295 177.300 -0.045 0.000 1.188 22 P CA 0.314 63.381 63.100 -0.055 0.000 0.794 22 P CB 0.170 31.809 31.700 -0.103 0.000 0.937 23 H N 0.923 119.974 119.070 -0.032 0.000 3.001 23 H HA 0.228 4.784 4.556 0.000 0.000 0.334 23 H C 1.116 176.441 175.328 -0.005 0.000 1.034 23 H CA 0.762 56.798 56.048 -0.021 0.000 1.420 23 H CB 0.242 29.993 29.762 -0.018 0.000 1.405 23 H HN -0.035 nan 8.280 nan 0.000 0.593 24 R N 1.104 121.667 120.500 0.104 0.000 2.885 24 R HA 0.204 4.544 4.340 0.000 0.000 0.260 24 R C -0.838 175.528 176.300 0.111 0.000 1.107 24 R CA -1.306 54.855 56.100 0.100 0.000 0.978 24 R CB 0.783 31.127 30.300 0.074 0.000 1.227 24 R HN 0.634 nan 8.270 nan 0.000 0.473 25 Y N 3.775 124.087 120.300 0.020 0.000 2.712 25 Y HA 0.048 4.598 4.550 0.000 0.000 0.333 25 Y C -1.146 174.756 175.900 0.003 0.000 1.225 25 Y CA -0.378 57.729 58.100 0.013 0.000 1.499 25 Y CB 0.546 39.011 38.460 0.008 0.000 1.288 25 Y HN 0.282 nan 8.280 nan 0.000 0.575 26 P HA 0.179 nan 4.420 nan 0.000 0.240 26 P C -0.557 176.525 177.300 -0.364 0.000 1.854 26 P CA 0.083 62.620 63.100 -0.938 0.000 1.081 26 P CB 0.373 31.319 31.700 -1.257 0.000 1.646 27 M N 0.258 119.767 119.600 -0.153 0.000 2.596 27 M HA 0.211 4.691 4.480 0.000 0.000 0.364 27 M C -0.100 176.229 176.300 0.048 0.000 1.158 27 M CA -0.519 54.758 55.300 -0.039 0.000 0.940 27 M CB 0.520 33.127 32.600 0.010 0.000 1.388 27 M HN 0.009 nan 8.290 nan 0.000 0.522 28 L N 2.078 123.319 121.223 0.030 0.000 2.321 28 L HA 0.406 4.746 4.340 0.000 0.000 0.272 28 L C -0.296 176.584 176.870 0.017 0.000 1.050 28 L CA 0.249 55.113 54.840 0.039 0.000 0.893 28 L CB 0.096 42.201 42.059 0.078 0.000 1.272 28 L HN 0.238 nan 8.230 nan 0.000 0.435 29 L N 5.636 126.857 121.223 -0.002 0.000 2.978 29 L HA 0.414 4.754 4.340 0.000 0.000 0.239 29 L C -0.629 176.298 176.870 0.094 0.000 1.293 29 L CA -0.308 54.574 54.840 0.071 0.000 1.085 29 L CB 0.035 42.182 42.059 0.147 0.000 1.432 29 L HN 0.292 nan 8.230 nan 0.000 0.512 30 V N -1.332 118.592 119.914 0.017 0.000 2.569 30 V HA 0.274 4.394 4.120 0.000 0.000 0.301 30 V C -0.272 175.766 176.094 -0.094 0.000 1.044 30 V CA -0.474 61.827 62.300 0.001 0.000 0.874 30 V CB 2.267 34.051 31.823 -0.065 0.000 1.002 30 V HN 0.103 nan 8.190 nan 0.000 0.424 31 D N 2.472 122.746 120.400 -0.211 0.000 2.380 31 D HA 0.197 4.837 4.640 0.000 0.000 0.212 31 D C 0.778 176.871 176.300 -0.345 0.000 1.021 31 D CA 0.570 54.414 54.000 -0.260 0.000 0.884 31 D CB 0.909 41.523 40.800 -0.310 0.000 1.001 31 D HN 0.473 nan 8.370 nan 0.000 0.506 32 R N 0.113 120.299 120.500 -0.525 0.000 2.629 32 R HA 0.315 4.655 4.340 0.000 0.000 0.266 32 R C -1.849 174.218 176.300 -0.387 0.000 1.051 32 R CA -0.545 55.268 56.100 -0.479 0.000 0.895 32 R CB 1.598 31.565 30.300 -0.556 0.000 1.246 32 R HN -0.233 nan 8.270 nan 0.000 0.459 33 I N 3.871 124.247 120.570 -0.323 0.000 2.359 33 I HA 0.151 4.321 4.170 0.000 0.000 0.284 33 I C 1.463 177.510 176.117 -0.116 0.000 1.018 33 I CA -0.269 60.880 61.300 -0.252 0.000 1.173 33 I CB 1.097 38.847 38.000 -0.416 0.000 1.326 33 I HN 0.871 nan 8.210 nan 0.000 0.462 34 T N 1.459 115.982 114.554 -0.051 0.000 3.035 34 T HA 0.120 4.470 4.350 0.000 0.000 0.259 34 T C 0.563 175.266 174.700 0.005 0.000 1.078 34 T CA 0.371 62.459 62.100 -0.021 0.000 1.132 34 T CB 0.684 69.560 68.868 0.013 0.000 0.900 34 T HN 0.585 nan 8.240 nan 0.000 0.480 35 E N -0.436 119.774 120.200 0.016 0.000 2.335 35 E HA 0.559 4.909 4.350 0.000 0.000 0.280 35 E C -2.363 174.276 176.600 0.065 0.000 0.918 35 E CA -0.963 55.466 56.400 0.049 0.000 0.765 35 E CB 2.096 31.819 29.700 0.037 0.000 1.218 35 E HN 0.193 nan 8.360 nan 0.000 0.425 36 L N 3.007 124.299 121.223 0.114 0.000 2.493 36 L HA 0.443 4.783 4.340 0.000 0.000 0.265 36 L C -1.897 175.044 176.870 0.118 0.000 0.954 36 L CA 0.008 54.921 54.840 0.122 0.000 0.844 36 L CB 2.042 44.215 42.059 0.191 0.000 1.302 36 L HN 0.600 nan 8.230 nan 0.000 0.405 37 Q N 4.078 123.931 119.800 0.088 0.000 2.337 37 Q HA 0.719 5.059 4.340 0.000 0.000 0.260 37 Q C -0.431 175.610 176.000 0.068 0.000 0.982 37 Q CA -0.668 55.182 55.803 0.078 0.000 0.734 37 Q CB 2.037 30.814 28.738 0.066 0.000 1.272 37 Q HN 0.922 nan 8.270 nan 0.000 0.461 38 A N 2.776 125.639 122.820 0.071 0.000 2.598 38 A HA -0.105 4.215 4.320 0.000 0.000 0.239 38 A C 0.398 178.020 177.584 0.064 0.000 1.032 38 A CA 1.098 53.173 52.037 0.062 0.000 0.760 38 A CB -0.375 18.666 19.000 0.068 0.000 0.946 38 A HN 1.105 nan 8.150 nan 0.000 0.512 39 N N 0.477 119.226 118.700 0.082 0.000 2.713 39 N HA -0.286 4.454 4.740 0.000 0.000 0.251 39 N C 0.807 176.330 175.510 0.022 0.000 1.117 39 N CA 1.609 54.685 53.050 0.042 0.000 0.770 39 N CB -0.653 37.851 38.487 0.029 0.000 1.137 39 N HN 0.868 nan 8.380 nan 0.000 0.566 40 Q N -0.572 119.257 119.800 0.048 0.000 2.274 40 Q HA 0.239 4.579 4.340 0.000 0.000 0.172 40 Q C 0.122 176.155 176.000 0.054 0.000 0.613 40 Q CA 0.203 56.033 55.803 0.044 0.000 0.789 40 Q CB 0.673 29.438 28.738 0.045 0.000 1.125 40 Q HN 0.359 nan 8.270 nan 0.000 0.501 41 K N -0.359 120.076 120.400 0.058 0.000 2.556 41 K HA 0.685 5.005 4.320 0.000 0.000 0.289 41 K C -1.663 174.970 176.600 0.055 0.000 1.040 41 K CA -0.796 55.528 56.287 0.062 0.000 0.894 41 K CB 1.955 34.498 32.500 0.072 0.000 1.547 41 K HN 0.186 nan 8.250 nan 0.000 0.417 42 I N 0.857 121.457 120.570 0.051 0.000 2.775 42 I HA 0.426 4.596 4.170 0.000 0.000 0.295 42 I C -1.936 174.184 176.117 0.004 0.000 1.287 42 I CA -0.972 60.343 61.300 0.026 0.000 1.029 42 I CB 2.383 40.388 38.000 0.007 0.000 1.282 42 I HN 0.481 nan 8.210 nan 0.000 0.426 43 V N 6.775 126.668 119.914 -0.034 0.000 2.483 43 V HA 0.940 5.060 4.120 0.000 0.000 0.297 43 V C -0.080 175.959 176.094 -0.091 0.000 1.027 43 V CA -0.108 62.116 62.300 -0.127 0.000 0.855 43 V CB 1.135 32.875 31.823 -0.139 0.000 0.995 43 V HN 0.894 nan 8.190 nan 0.000 0.424 44 A N 4.555 127.336 122.820 -0.065 0.000 2.567 44 A HA 1.082 5.402 4.320 0.000 0.000 0.289 44 A C -1.543 176.075 177.584 0.058 0.000 1.177 44 A CA -0.580 51.454 52.037 -0.005 0.000 0.694 44 A CB 2.228 21.210 19.000 -0.031 0.000 1.292 44 A HN 1.521 nan 8.150 nan 0.000 0.425 45 Y N -1.442 118.774 120.300 -0.139 0.000 2.689 45 Y HA 0.790 5.340 4.550 0.000 0.000 0.333 45 Y C -1.064 174.723 175.900 -0.189 0.000 1.208 45 Y CA -0.970 56.956 58.100 -0.290 0.000 1.055 45 Y CB 1.216 39.525 38.460 -0.252 0.000 1.304 45 Y HN 0.832 nan 8.280 nan 0.000 0.455 46 K N 2.225 122.503 120.400 -0.204 0.000 2.513 46 K HA 0.452 4.772 4.320 0.000 0.000 0.251 46 K C -1.669 174.901 176.600 -0.051 0.000 0.939 46 K CA -0.722 55.463 56.287 -0.169 0.000 0.793 46 K CB 1.428 33.885 32.500 -0.071 0.000 1.241 46 K HN 0.811 nan 8.250 nan 0.000 0.431 47 N N 3.364 122.065 118.700 0.002 0.000 2.525 47 N HA 0.250 4.990 4.740 0.000 0.000 0.271 47 N C -0.582 174.902 175.510 -0.043 0.000 1.194 47 N CA -0.061 53.012 53.050 0.039 0.000 0.964 47 N CB 0.597 39.137 38.487 0.088 0.000 1.126 47 N HN 0.463 nan 8.380 nan 0.000 0.452 48 I N 0.782 121.327 120.570 -0.042 0.000 2.389 48 I HA 0.282 4.452 4.170 0.000 0.000 0.288 48 I C 0.622 176.789 176.117 0.084 0.000 0.999 48 I CA -0.361 60.929 61.300 -0.016 0.000 1.129 48 I CB 0.997 38.941 38.000 -0.093 0.000 1.288 48 I HN 0.292 nan 8.210 nan 0.000 0.444 49 T N 4.189 118.853 114.554 0.183 0.000 2.906 49 T HA 0.373 4.723 4.350 0.000 0.000 0.295 49 T C 0.602 175.443 174.700 0.236 0.000 1.061 49 T CA -0.375 61.826 62.100 0.169 0.000 1.000 49 T CB 1.045 70.004 68.868 0.151 0.000 1.103 49 T HN 0.357 nan 8.240 nan 0.000 0.486 50 F N 3.273 123.223 119.950 -0.001 0.000 2.216 50 F HA 0.093 4.620 4.527 0.000 0.000 0.300 50 F C 1.835 177.750 175.800 0.191 0.000 1.085 50 F CA 1.422 59.400 58.000 -0.037 0.000 1.326 50 F CB -0.066 38.892 39.000 -0.071 0.000 1.027 50 F HN 0.671 nan 8.300 nan 0.000 0.497 51 N N 1.218 120.061 118.700 0.239 0.000 2.626 51 N HA -0.073 4.667 4.740 0.000 0.000 0.226 51 N C -0.816 174.781 175.510 0.144 0.000 1.376 51 N CA 0.086 53.237 53.050 0.168 0.000 0.894 51 N CB -0.338 38.251 38.487 0.169 0.000 1.218 51 N HN 0.476 nan 8.380 nan 0.000 0.492 52 E N -0.198 120.104 120.200 0.169 0.000 2.187 52 E HA 0.022 4.372 4.350 0.000 0.000 0.268 52 E C -0.168 176.430 176.600 -0.005 0.000 0.896 52 E CA -0.632 55.836 56.400 0.115 0.000 0.766 52 E CB 1.725 31.490 29.700 0.108 0.000 1.142 52 E HN 0.098 nan 8.360 nan 0.000 0.408 53 D N 1.998 122.388 120.400 -0.017 0.000 2.158 53 D HA -0.169 4.471 4.640 0.000 0.000 0.197 53 D C 1.809 178.020 176.300 -0.149 0.000 0.995 53 D CA 1.475 55.444 54.000 -0.052 0.000 0.846 53 D CB 0.217 41.015 40.800 -0.002 0.000 0.941 53 D HN 0.364 nan 8.370 nan 0.000 0.456 54 V N -1.488 118.253 119.914 -0.288 0.000 2.453 54 V HA -0.248 3.872 4.120 0.000 0.000 0.252 54 V C 2.240 178.126 176.094 -0.347 0.000 1.068 54 V CA 1.500 63.564 62.300 -0.395 0.000 1.070 54 V CB -1.472 29.986 31.823 -0.609 0.000 0.664 54 V HN 0.121 nan 8.190 nan 0.000 0.461 55 F N 1.024 120.889 119.950 -0.142 0.000 2.365 55 F HA -0.016 4.511 4.527 0.000 0.000 0.300 55 F C 2.489 178.204 175.800 -0.141 0.000 1.090 55 F CA 1.176 59.081 58.000 -0.158 0.000 1.408 55 F CB -0.546 38.278 39.000 -0.293 0.000 1.060 55 F HN 0.189 nan 8.300 nan 0.000 0.534 56 N N 0.226 118.931 118.700 0.010 0.000 2.289 56 N HA -0.098 4.642 4.740 0.000 0.000 0.184 56 N C 1.862 177.399 175.510 0.045 0.000 1.016 56 N CA 1.388 54.452 53.050 0.024 0.000 0.872 56 N CB -0.320 38.171 38.487 0.006 0.000 0.973 56 N HN 0.346 nan 8.380 nan 0.000 0.433 57 G N -2.137 106.671 108.800 0.014 0.000 3.441 57 G HA2 -0.009 3.951 3.960 0.000 0.000 0.263 57 G HA3 -0.009 3.951 3.960 0.000 0.000 0.263 57 G C -0.092 174.779 174.900 -0.047 0.000 1.014 57 G CA -0.093 45.014 45.100 0.012 0.000 0.833 57 G HN 0.281 nan 8.290 nan 0.000 0.514 58 H N -0.180 118.755 119.070 -0.225 0.000 2.562 58 H HA 0.430 4.986 4.556 0.000 0.000 0.230 58 H C -1.531 173.571 175.328 -0.376 0.000 1.415 58 H CA -0.428 55.213 56.048 -0.679 0.000 1.454 58 H CB -0.109 29.244 29.762 -0.681 0.000 1.716 58 H HN 0.057 nan 8.280 nan 0.000 0.538 59 F N 1.033 121.026 119.950 0.072 0.000 2.620 59 F HA 0.441 4.968 4.527 0.000 0.000 0.320 59 F C -2.069 173.770 175.800 0.066 0.000 1.069 59 F CA -2.601 55.394 58.000 -0.009 0.000 0.953 59 F CB 1.077 40.011 39.000 -0.109 0.000 1.322 59 F HN 0.204 nan 8.300 nan 0.000 0.479 60 P HA 0.120 nan 4.420 nan 0.000 0.263 60 P C -0.323 177.077 177.300 0.166 0.000 1.195 60 P CA 0.912 64.120 63.100 0.180 0.000 0.762 60 P CB 0.257 32.038 31.700 0.134 0.000 0.799 61 N N -0.155 118.645 118.700 0.166 0.000 2.961 61 N HA -0.242 4.498 4.740 0.000 0.000 0.223 61 N C 0.047 175.632 175.510 0.125 0.000 0.866 61 N CA 1.897 55.022 53.050 0.124 0.000 1.030 61 N CB -1.029 37.504 38.487 0.078 0.000 1.037 61 N HN 0.360 nan 8.380 nan 0.000 0.608 62 K N 0.194 120.698 120.400 0.174 0.000 2.752 62 K HA 0.317 4.637 4.320 0.000 0.000 0.199 62 K C -3.020 173.731 176.600 0.251 0.000 1.069 62 K CA -2.008 54.386 56.287 0.178 0.000 1.033 62 K CB 1.030 33.617 32.500 0.145 0.000 1.229 62 K HN -0.067 nan 8.250 nan 0.000 0.572 63 P HA 0.125 nan 4.420 nan 0.000 0.270 63 P C -0.622 176.808 177.300 0.216 0.000 1.242 63 P CA -0.087 63.105 63.100 0.154 0.000 0.768 63 P CB 0.478 32.098 31.700 -0.134 0.000 0.820 64 I N 5.134 125.977 120.570 0.455 0.000 2.497 64 I HA 0.203 4.373 4.170 0.000 0.000 0.284 64 I C 0.101 176.576 176.117 0.597 0.000 1.060 64 I CA -1.076 60.505 61.300 0.469 0.000 1.071 64 I CB 1.127 39.369 38.000 0.404 0.000 1.216 64 I HN 0.223 nan 8.210 nan 0.000 0.442 65 F N 8.931 129.139 119.950 0.431 0.000 2.578 65 F HA 0.229 4.756 4.527 0.000 0.000 0.381 65 F C -1.777 173.949 175.800 -0.123 0.000 1.069 65 F CA -1.225 56.855 58.000 0.133 0.000 1.231 65 F CB 0.419 39.518 39.000 0.165 0.000 1.086 65 F HN 0.272 nan 8.300 nan 0.000 0.564 66 P HA 0.055 nan 4.420 nan 0.000 0.264 66 P C 0.612 177.556 177.300 -0.594 0.000 1.193 66 P CA 0.525 63.061 63.100 -0.941 0.000 0.763 66 P CB 0.767 31.792 31.700 -1.125 0.000 0.810 67 G N 2.769 111.250 108.800 -0.531 0.000 2.442 67 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 67 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 67 G C 1.328 176.115 174.900 -0.188 0.000 1.141 67 G CA 1.068 45.757 45.100 -0.684 0.000 0.763 67 G HN 0.480 nan 8.290 nan 0.000 0.554 68 V N -0.721 119.067 119.914 -0.209 0.000 2.490 68 V HA -0.036 4.084 4.120 0.000 0.000 0.250 68 V C 2.653 178.693 176.094 -0.091 0.000 1.061 68 V CA 1.450 63.701 62.300 -0.080 0.000 1.064 68 V CB -0.580 31.155 31.823 -0.147 0.000 0.670 68 V HN 0.334 nan 8.190 nan 0.000 0.461 69 L N -0.675 120.396 121.223 -0.254 0.000 2.313 69 L HA 0.059 4.399 4.340 0.000 0.000 0.214 69 L C 2.577 179.499 176.870 0.086 0.000 1.119 69 L CA 1.111 55.810 54.840 -0.236 0.000 0.809 69 L CB -0.410 41.225 42.059 -0.707 0.000 0.933 69 L HN 0.272 nan 8.230 nan 0.000 0.449 70 I N -0.640 120.048 120.570 0.196 0.000 2.202 70 I HA -0.235 3.935 4.170 0.000 0.000 0.242 70 I C 2.443 178.768 176.117 0.346 0.000 1.091 70 I CA 1.043 62.624 61.300 0.468 0.000 1.368 70 I CB -0.219 38.077 38.000 0.494 0.000 1.058 70 I HN 0.018 nan 8.210 nan 0.000 0.410 71 V N 0.775 120.855 119.914 0.276 0.000 2.343 71 V HA -0.270 3.850 4.120 0.000 0.000 0.247 71 V C 2.501 178.713 176.094 0.197 0.000 1.051 71 V CA 2.067 64.499 62.300 0.221 0.000 1.036 71 V CB -0.680 31.262 31.823 0.198 0.000 0.654 71 V HN 0.417 nan 8.190 nan 0.000 0.451 72 E N 1.281 121.585 120.200 0.174 0.000 2.077 72 E HA -0.147 4.203 4.350 0.000 0.000 0.193 72 E C 2.208 178.790 176.600 -0.029 0.000 0.989 72 E CA 1.687 58.195 56.400 0.181 0.000 0.800 72 E CB -0.842 28.928 29.700 0.117 0.000 0.746 72 E HN 0.473 nan 8.360 nan 0.000 0.452 73 G N -0.031 108.720 108.800 -0.082 0.000 2.432 73 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 73 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 73 G C 1.577 175.813 174.900 -1.107 0.000 1.135 73 G CA 0.995 45.822 45.100 -0.454 0.000 0.767 73 G HN 0.272 nan 8.290 nan 0.000 0.550 74 M N 0.581 119.758 119.600 -0.705 0.000 2.200 74 M HA 0.140 4.620 4.480 0.000 0.000 0.265 74 M C 3.010 179.136 176.300 -0.290 0.000 1.066 74 M CA 1.080 56.083 55.300 -0.495 0.000 1.127 74 M CB -0.054 32.489 32.600 -0.097 0.000 1.379 74 M HN 0.281 nan 8.290 nan 0.000 0.420 75 A N 0.170 122.867 122.820 -0.205 0.000 1.902 75 A HA -0.207 4.113 4.320 0.000 0.000 0.217 75 A C 2.000 179.405 177.584 -0.298 0.000 1.181 75 A CA 1.572 53.444 52.037 -0.276 0.000 0.623 75 A CB -0.649 18.063 19.000 -0.480 0.000 0.818 75 A HN 0.518 nan 8.150 nan 0.000 0.443 76 Q N -0.474 119.129 119.800 -0.329 0.000 2.079 76 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 76 Q C 2.481 178.352 176.000 -0.215 0.000 0.974 76 Q CA 1.662 57.265 55.803 -0.334 0.000 0.840 76 Q CB -0.169 28.305 28.738 -0.441 0.000 0.898 76 Q HN 0.642 nan 8.270 nan 0.000 0.430 77 S N 0.162 115.699 115.700 -0.272 0.000 2.370 77 S HA -0.158 4.312 4.470 0.000 0.000 0.226 77 S C 1.903 176.447 174.600 -0.093 0.000 1.033 77 S CA 1.199 59.298 58.200 -0.168 0.000 1.011 77 S CB -0.625 62.465 63.200 -0.183 0.000 0.852 77 S HN 0.652 nan 8.310 nan 0.000 0.457 78 G N 1.056 109.777 108.800 -0.130 0.000 2.422 78 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 78 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 78 G C 1.436 176.233 174.900 -0.170 0.000 1.146 78 G CA 0.969 46.000 45.100 -0.116 0.000 0.769 78 G HN 0.563 nan 8.290 nan 0.000 0.547 79 G N 0.466 109.180 108.800 -0.144 0.000 2.446 79 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 79 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 79 G C 1.629 176.539 174.900 0.017 0.000 1.168 79 G CA 0.890 45.927 45.100 -0.106 0.000 0.771 79 G HN 0.366 nan 8.290 nan 0.000 0.551 80 F N 0.651 120.558 119.950 -0.072 0.000 2.126 80 F HA -0.080 4.447 4.527 0.000 0.000 0.299 80 F C 2.325 178.015 175.800 -0.184 0.000 1.096 80 F CA 1.377 59.326 58.000 -0.085 0.000 1.255 80 F CB -0.078 38.823 39.000 -0.166 0.000 0.997 80 F HN 0.136 nan 8.300 nan 0.000 0.479 81 L N 0.585 121.803 121.223 -0.009 0.000 2.083 81 L HA -0.063 4.277 4.340 0.000 0.000 0.209 81 L C 2.333 178.871 176.870 -0.553 0.000 1.083 81 L CA 2.086 56.824 54.840 -0.170 0.000 0.752 81 L CB -1.405 40.578 42.059 -0.126 0.000 0.899 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 A N -1.279 121.007 122.820 -0.889 0.000 1.897 82 A HA -0.131 4.189 4.320 0.000 0.000 0.215 82 A C 2.105 179.046 177.584 -1.073 0.000 1.181 82 A CA 1.475 52.481 52.037 -1.719 0.000 0.620 82 A CB -0.974 16.817 19.000 -2.016 0.000 0.821 82 A HN 0.416 nan 8.150 nan 0.000 0.443 83 F N 1.250 120.778 119.950 -0.703 0.000 2.102 83 F HA -0.190 4.337 4.527 0.000 0.000 0.298 83 F C 3.016 178.566 175.800 -0.418 0.000 1.105 83 F CA 2.144 59.856 58.000 -0.480 0.000 1.239 83 F CB -0.775 38.011 39.000 -0.358 0.000 0.991 83 F HN 0.379 nan 8.300 nan 0.000 0.474 84 T N -4.012 110.376 114.554 -0.275 0.000 2.951 84 T HA -0.092 4.258 4.350 0.000 0.000 0.268 84 T C 2.056 176.678 174.700 -0.130 0.000 1.073 84 T CA 1.393 63.368 62.100 -0.208 0.000 1.134 84 T CB -0.550 68.145 68.868 -0.289 0.000 0.884 84 T HN 0.105 nan 8.240 nan 0.000 0.479 85 S N 1.020 116.586 115.700 -0.223 0.000 2.414 85 S HA 0.185 4.655 4.470 0.000 0.000 0.227 85 S C 1.758 176.306 174.600 -0.088 0.000 1.022 85 S CA 0.306 58.451 58.200 -0.092 0.000 0.958 85 S CB -0.335 62.852 63.200 -0.022 0.000 0.797 85 S HN 0.207 nan 8.310 nan 0.000 0.493 86 L N 0.014 121.048 121.223 -0.315 0.000 2.023 86 L HA 0.084 4.424 4.340 0.000 0.000 0.205 86 L C 1.242 177.802 176.870 -0.517 0.000 1.073 86 L CA 1.489 55.977 54.840 -0.586 0.000 0.745 86 L CB -0.476 40.763 42.059 -1.366 0.000 0.900 86 L HN 0.489 nan 8.230 nan 0.000 0.435 87 W N -1.077 120.236 121.300 0.021 0.000 2.499 87 W HA 0.572 5.232 4.660 0.000 0.000 0.362 87 W C 0.966 177.491 176.519 0.010 0.000 0.945 87 W CA 0.344 57.701 57.345 0.020 0.000 1.721 87 W CB -1.090 28.377 29.460 0.013 0.000 1.156 87 W HN 0.215 nan 8.180 nan 0.000 0.547 88 G N 2.028 110.918 108.800 0.151 0.000 2.645 88 G HA2 -0.335 3.625 3.960 0.000 0.000 0.239 88 G HA3 -0.335 3.625 3.960 0.000 0.000 0.239 88 G C -0.847 174.132 174.900 0.131 0.000 1.331 88 G CA -0.413 44.771 45.100 0.141 0.000 0.890 88 G HN 0.109 nan 8.290 nan 0.000 0.572 89 F N 2.477 122.460 119.950 0.055 0.000 2.619 89 F HA 0.482 5.009 4.527 0.000 0.000 0.350 89 F C 0.418 176.245 175.800 0.045 0.000 1.259 89 F CA -0.234 57.786 58.000 0.033 0.000 1.204 89 F CB 0.371 39.450 39.000 0.131 0.000 1.556 89 F HN 0.330 nan 8.300 nan 0.000 0.650 90 D N 7.058 127.320 120.400 -0.231 0.000 2.460 90 D HA 0.265 4.905 4.640 0.000 0.000 0.268 90 D C -1.876 174.245 176.300 -0.298 0.000 1.153 90 D CA -2.214 51.690 54.000 -0.160 0.000 0.929 90 D CB 1.336 42.118 40.800 -0.030 0.000 1.015 90 D HN 0.206 nan 8.370 nan 0.000 0.502 91 P HA -0.181 nan 4.420 nan 0.000 0.217 91 P C 1.156 178.328 177.300 -0.213 0.000 1.151 91 P CA 0.980 63.890 63.100 -0.317 0.000 0.849 91 P CB 0.589 32.181 31.700 -0.180 0.000 0.787 92 E N -0.496 119.609 120.200 -0.159 0.000 2.051 92 E HA -0.160 4.190 4.350 0.000 0.000 0.192 92 E C 1.871 178.357 176.600 -0.190 0.000 0.991 92 E CA 1.209 57.525 56.400 -0.140 0.000 0.799 92 E CB -0.940 28.698 29.700 -0.104 0.000 0.748 92 E HN 0.182 nan 8.360 nan 0.000 0.449 93 I N 0.082 120.499 120.570 -0.255 0.000 2.163 93 I HA -0.265 3.905 4.170 0.000 0.000 0.240 93 I C 2.397 178.315 176.117 -0.332 0.000 1.081 93 I CA 0.934 61.993 61.300 -0.401 0.000 1.353 93 I CB -0.571 37.014 38.000 -0.691 0.000 1.054 93 I HN 0.142 nan 8.210 nan 0.000 0.407 94 A N 2.287 124.957 122.820 -0.251 0.000 1.896 94 A HA -0.324 3.996 4.320 0.000 0.000 0.220 94 A C 2.289 179.771 177.584 -0.170 0.000 1.206 94 A CA 2.766 54.671 52.037 -0.220 0.000 0.647 94 A CB -0.969 17.738 19.000 -0.489 0.000 0.828 94 A HN 0.605 nan 8.150 nan 0.000 0.455 95 K N -0.193 120.099 120.400 -0.180 0.000 2.442 95 K HA -0.148 4.172 4.320 0.000 0.000 0.200 95 K C 1.248 177.798 176.600 -0.084 0.000 1.045 95 K CA 1.870 58.082 56.287 -0.124 0.000 0.937 95 K CB -0.757 31.677 32.500 -0.110 0.000 0.757 95 K HN 0.577 nan 8.250 nan 0.000 0.474 96 T N -1.984 112.519 114.554 -0.085 0.000 3.060 96 T HA 0.153 4.503 4.350 0.000 0.000 0.249 96 T C 0.323 175.017 174.700 -0.010 0.000 1.079 96 T CA -0.512 61.553 62.100 -0.059 0.000 1.013 96 T CB 0.150 68.963 68.868 -0.091 0.000 0.975 96 T HN 0.034 nan 8.240 nan 0.000 0.518 97 K N 1.726 122.151 120.400 0.042 0.000 2.258 97 K HA 0.770 5.090 4.320 0.000 0.000 0.236 97 K C -0.068 176.606 176.600 0.125 0.000 1.008 97 K CA -1.032 55.337 56.287 0.136 0.000 0.869 97 K CB 2.154 34.846 32.500 0.319 0.000 1.171 97 K HN 0.458 nan 8.250 nan 0.000 0.447 98 I N -3.252 117.382 120.570 0.106 0.000 3.191 98 I HA 0.580 4.750 4.170 0.000 0.000 0.313 98 I C -0.951 175.168 176.117 0.003 0.000 1.193 98 I CA -1.384 59.907 61.300 -0.014 0.000 0.968 98 I CB 2.197 40.091 38.000 -0.177 0.000 1.262 98 I HN 0.091 nan 8.210 nan 0.000 0.456 99 V N 2.284 122.137 119.914 -0.102 0.000 2.540 99 V HA 0.465 4.585 4.120 0.000 0.000 0.302 99 V C -1.269 174.741 176.094 -0.140 0.000 1.035 99 V CA -0.419 61.854 62.300 -0.045 0.000 0.873 99 V CB 1.559 33.412 31.823 0.050 0.000 0.992 99 V HN 0.572 nan 8.190 nan 0.000 0.428 100 Y N 2.810 123.109 120.300 -0.002 0.000 2.352 100 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 100 Y C -0.113 175.818 175.900 0.050 0.000 0.992 100 Y CA -0.558 57.569 58.100 0.044 0.000 1.100 100 Y CB 1.814 40.303 38.460 0.049 0.000 1.192 100 Y HN 0.563 nan 8.280 nan 0.000 0.458 101 F N 4.274 124.340 119.950 0.193 0.000 2.472 101 F HA 0.106 4.633 4.527 0.000 0.000 0.364 101 F C 1.061 176.929 175.800 0.115 0.000 1.090 101 F CA 0.275 58.349 58.000 0.122 0.000 1.188 101 F CB 0.709 39.762 39.000 0.087 0.000 1.105 101 F HN 0.638 nan 8.300 nan 0.000 0.536 102 M N 1.685 121.475 119.600 0.316 0.000 2.556 102 M HA 0.086 4.566 4.480 0.000 0.000 0.259 102 M C 0.293 176.697 176.300 0.174 0.000 1.175 102 M CA 0.690 56.105 55.300 0.192 0.000 1.202 102 M CB 0.353 33.025 32.600 0.120 0.000 1.298 102 M HN 0.604 nan 8.290 nan 0.000 0.492 103 T N -1.205 113.474 114.554 0.209 0.000 2.868 103 T HA 0.721 5.071 4.350 0.000 0.000 0.306 103 T C -0.866 173.945 174.700 0.185 0.000 1.224 103 T CA -0.840 61.347 62.100 0.146 0.000 1.012 103 T CB 2.285 71.206 68.868 0.089 0.000 1.221 103 T HN 0.089 nan 8.240 nan 0.000 0.499 104 I N 1.153 121.780 120.570 0.096 0.000 2.607 104 I HA 0.683 4.853 4.170 0.000 0.000 0.290 104 I C -1.391 174.748 176.117 0.036 0.000 1.129 104 I CA -0.519 60.829 61.300 0.080 0.000 1.042 104 I CB 2.320 40.313 38.000 -0.011 0.000 1.242 104 I HN 0.802 nan 8.210 nan 0.000 0.421 105 D N 3.507 123.928 120.400 0.034 0.000 2.599 105 D HA 0.382 5.022 4.640 0.000 0.000 0.252 105 D C -0.766 175.531 176.300 -0.005 0.000 1.232 105 D CA -0.543 53.464 54.000 0.011 0.000 0.819 105 D CB 1.620 42.430 40.800 0.018 0.000 1.401 105 D HN 0.333 nan 8.370 nan 0.000 0.429 106 K N -0.393 119.996 120.400 -0.018 0.000 3.035 106 K HA -0.128 4.192 4.320 0.000 0.000 0.262 106 K C -0.249 176.308 176.600 -0.073 0.000 1.024 106 K CA 0.991 57.258 56.287 -0.033 0.000 0.748 106 K CB -1.635 30.855 32.500 -0.017 0.000 1.247 106 K HN 0.346 nan 8.250 nan 0.000 0.482 107 V N -1.671 118.174 119.914 -0.114 0.000 2.644 107 V HA 0.660 4.780 4.120 0.000 0.000 0.295 107 V C 0.095 175.984 176.094 -0.342 0.000 1.053 107 V CA -0.342 61.811 62.300 -0.244 0.000 0.987 107 V CB 1.859 33.504 31.823 -0.297 0.000 1.006 107 V HN 0.275 nan 8.190 nan 0.000 0.472 108 K N 4.219 124.341 120.400 -0.463 0.000 2.535 108 K HA 0.537 4.857 4.320 0.000 0.000 0.251 108 K C -1.960 174.376 176.600 -0.439 0.000 0.942 108 K CA -0.623 55.446 56.287 -0.363 0.000 0.798 108 K CB 1.875 34.294 32.500 -0.136 0.000 1.267 108 K HN 0.706 nan 8.250 nan 0.000 0.434 109 F N 3.720 123.708 119.950 0.063 0.000 2.388 109 F HA 0.447 4.974 4.527 0.000 0.000 0.358 109 F C 1.269 177.110 175.800 0.068 0.000 1.122 109 F CA -0.656 57.389 58.000 0.076 0.000 1.056 109 F CB 1.620 40.672 39.000 0.086 0.000 1.155 109 F HN 0.501 nan 8.300 nan 0.000 0.461 110 R N 2.271 122.903 120.500 0.219 0.000 2.167 110 R HA 0.399 4.739 4.340 0.000 0.000 0.201 110 R C -0.264 176.120 176.300 0.141 0.000 1.024 110 R CA 0.527 56.714 56.100 0.145 0.000 1.053 110 R CB 0.558 30.914 30.300 0.094 0.000 0.987 110 R HN 0.483 nan 8.270 nan 0.000 0.493 111 I N 2.260 122.927 120.570 0.161 0.000 2.569 111 I HA 0.292 4.463 4.170 0.000 0.000 0.290 111 I C -2.442 173.766 176.117 0.152 0.000 1.088 111 I CA -2.668 58.711 61.300 0.132 0.000 1.047 111 I CB 2.556 40.617 38.000 0.101 0.000 1.237 111 I HN -0.135 nan 8.210 nan 0.000 0.421 112 P HA 0.127 nan 4.420 nan 0.000 0.271 112 P C -0.637 176.754 177.300 0.151 0.000 1.216 112 P CA -0.098 63.090 63.100 0.147 0.000 0.771 112 P CB 1.318 33.100 31.700 0.136 0.000 0.864 113 V N 3.836 123.866 119.914 0.194 0.000 2.481 113 V HA 0.446 4.566 4.120 0.000 0.000 0.286 113 V C 0.958 177.184 176.094 0.221 0.000 1.042 113 V CA 0.090 62.502 62.300 0.185 0.000 0.928 113 V CB 1.253 33.205 31.823 0.214 0.000 0.986 113 V HN 0.877 nan 8.190 nan 0.000 0.462 114 T N 3.156 117.789 114.554 0.132 0.000 2.865 114 T HA 0.618 4.968 4.350 0.000 0.000 0.294 114 T C -3.122 171.583 174.700 0.008 0.000 1.119 114 T CA -2.566 59.585 62.100 0.085 0.000 1.007 114 T CB 2.079 70.974 68.868 0.044 0.000 1.225 114 T HN 0.328 nan 8.240 nan 0.000 0.515 115 P HA 0.312 nan 4.420 nan 0.000 0.262 115 P C 1.081 178.367 177.300 -0.023 0.000 1.182 115 P CA 1.584 64.627 63.100 -0.095 0.000 0.761 115 P CB 0.156 31.764 31.700 -0.154 0.000 0.795 116 G N 1.749 110.551 108.800 0.002 0.000 2.213 116 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 116 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 116 G C -0.024 174.872 174.900 -0.008 0.000 0.992 116 G CA -0.382 44.718 45.100 0.001 0.000 0.632 116 G HN 0.489 nan 8.290 nan 0.000 0.511 117 D N 0.169 120.561 120.400 -0.013 0.000 2.304 117 D HA 0.528 5.168 4.640 0.000 0.000 0.247 117 D C 0.606 176.878 176.300 -0.045 0.000 1.089 117 D CA -0.207 53.777 54.000 -0.028 0.000 0.910 117 D CB 0.970 41.755 40.800 -0.025 0.000 1.199 117 D HN 0.374 nan 8.370 nan 0.000 0.426 118 R N 2.310 122.775 120.500 -0.058 0.000 2.239 118 R HA 0.317 4.657 4.340 0.000 0.000 0.332 118 R C -1.121 175.120 176.300 -0.098 0.000 0.988 118 R CA -0.772 55.288 56.100 -0.066 0.000 0.859 118 R CB 0.241 30.458 30.300 -0.137 0.000 1.148 118 R HN 0.193 nan 8.270 nan 0.000 0.482 119 L N 4.203 125.346 121.223 -0.133 0.000 2.282 119 L HA 0.284 4.624 4.340 0.000 0.000 0.287 119 L C -0.358 176.280 176.870 -0.387 0.000 1.075 119 L CA 0.263 54.954 54.840 -0.247 0.000 0.839 119 L CB 0.958 42.813 42.059 -0.340 0.000 1.219 119 L HN 0.630 nan 8.230 nan 0.000 0.434 120 E N 3.978 124.022 120.200 -0.260 0.000 2.227 120 E HA 0.203 4.554 4.350 0.000 0.000 0.282 120 E C -1.406 175.034 176.600 -0.267 0.000 1.015 120 E CA -0.483 55.766 56.400 -0.252 0.000 0.823 120 E CB 0.630 30.267 29.700 -0.106 0.000 1.081 120 E HN 0.566 nan 8.360 nan 0.000 0.396 121 Y N 2.957 123.215 120.300 -0.071 0.000 2.328 121 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 121 Y C 0.062 175.845 175.900 -0.195 0.000 1.008 121 Y CA -0.859 57.210 58.100 -0.052 0.000 1.129 121 Y CB 1.141 39.579 38.460 -0.036 0.000 1.185 121 Y HN 0.433 nan 8.280 nan 0.000 0.476 122 H N 5.234 124.416 119.070 0.188 0.000 2.762 122 H HA 0.358 4.914 4.556 0.000 0.000 0.310 122 H C -1.169 174.216 175.328 0.095 0.000 1.004 122 H CA -0.540 55.574 56.048 0.110 0.000 1.267 122 H CB 1.361 31.167 29.762 0.074 0.000 1.437 122 H HN 0.401 nan 8.280 nan 0.000 0.498 123 L N 3.317 124.632 121.223 0.152 0.000 2.385 123 L HA 0.308 4.648 4.340 0.000 0.000 0.273 123 L C 0.382 177.304 176.870 0.087 0.000 0.990 123 L CA -0.563 54.339 54.840 0.103 0.000 0.821 123 L CB 2.300 44.393 42.059 0.057 0.000 1.279 123 L HN 0.707 nan 8.230 nan 0.000 0.412 124 E N 2.154 122.402 120.200 0.080 0.000 2.277 124 E HA 0.577 4.927 4.350 0.000 0.000 0.266 124 E C -1.293 175.348 176.600 0.069 0.000 0.901 124 E CA -0.802 55.640 56.400 0.070 0.000 0.782 124 E CB 2.527 32.264 29.700 0.061 0.000 1.228 124 E HN 0.205 nan 8.360 nan 0.000 0.424 125 V N 4.149 124.104 119.914 0.069 0.000 2.470 125 V HA 0.011 4.131 4.120 0.000 0.000 0.276 125 V C 1.129 177.241 176.094 0.029 0.000 1.040 125 V CA 0.079 62.422 62.300 0.070 0.000 1.008 125 V CB 0.433 32.278 31.823 0.036 0.000 0.990 125 V HN 0.731 nan 8.190 nan 0.000 0.477 126 L N 3.488 124.730 121.223 0.032 0.000 2.298 126 L HA 0.332 4.672 4.340 0.000 0.000 0.209 126 L C 0.907 177.775 176.870 -0.003 0.000 1.084 126 L CA 0.657 55.507 54.840 0.016 0.000 0.816 126 L CB 0.086 42.159 42.059 0.024 0.000 0.967 126 L HN 0.656 nan 8.230 nan 0.000 0.460 127 K N -0.371 120.019 120.400 -0.017 0.000 2.653 127 K HA 0.291 4.611 4.320 0.000 0.000 0.274 127 K C -1.726 174.815 176.600 -0.099 0.000 0.974 127 K CA -0.619 55.644 56.287 -0.040 0.000 0.868 127 K CB 1.489 33.961 32.500 -0.046 0.000 1.408 127 K HN 0.220 nan 8.250 nan 0.000 0.397 128 H N 0.581 119.378 119.070 -0.455 0.000 3.037 128 H HA 0.648 5.204 4.556 0.000 0.000 0.355 128 H C -1.792 173.192 175.328 -0.574 0.000 1.263 128 H CA -1.062 54.531 56.048 -0.759 0.000 1.129 128 H CB 2.322 31.022 29.762 -1.769 0.000 1.861 128 H HN 0.502 nan 8.280 nan 0.000 0.546 129 K N 2.136 122.166 120.400 -0.616 0.000 2.575 129 K HA 0.402 4.722 4.320 0.000 0.000 0.255 129 K C 0.390 176.818 176.600 -0.286 0.000 0.953 129 K CA 0.224 56.230 56.287 -0.468 0.000 0.840 129 K CB 1.846 34.171 32.500 -0.292 0.000 1.303 129 K HN 1.152 nan 8.250 nan 0.000 0.438 130 G N 3.379 112.051 108.800 -0.215 0.000 2.634 130 G HA2 -0.341 3.619 3.960 0.000 0.000 0.309 130 G HA3 -0.341 3.619 3.960 0.000 0.000 0.309 130 G C 0.624 175.536 174.900 0.020 0.000 1.265 130 G CA 0.656 45.713 45.100 -0.071 0.000 0.998 130 G HN 0.538 nan 8.290 nan 0.000 0.551 131 M N 0.466 120.101 119.600 0.059 0.000 2.595 131 M HA 0.321 4.801 4.480 0.000 0.000 0.248 131 M C 1.320 177.735 176.300 0.193 0.000 1.119 131 M CA 0.551 55.921 55.300 0.118 0.000 1.079 131 M CB -0.555 32.100 32.600 0.090 0.000 1.472 131 M HN 0.327 nan 8.290 nan 0.000 0.501 132 I N 0.141 120.776 120.570 0.108 0.000 2.312 132 I HA 0.084 4.254 4.170 0.000 0.000 0.291 132 I C -1.069 175.086 176.117 0.063 0.000 1.031 132 I CA -0.266 61.090 61.300 0.094 0.000 1.293 132 I CB 0.437 38.439 38.000 0.003 0.000 1.403 132 I HN 0.103 nan 8.210 nan 0.000 0.484 133 W N 5.432 126.704 121.300 -0.048 0.000 2.656 133 W HA 0.468 5.128 4.660 0.000 0.000 0.327 133 W C -0.170 176.331 176.519 -0.030 0.000 1.041 133 W CA -0.554 56.773 57.345 -0.031 0.000 1.229 133 W CB 1.342 30.748 29.460 -0.091 0.000 1.397 133 W HN 0.349 nan 8.180 nan 0.000 0.479 134 Q N 3.399 123.283 119.800 0.141 0.000 2.333 134 Q HA 0.660 5.000 4.340 0.000 0.000 0.265 134 Q C -1.064 174.999 176.000 0.106 0.000 0.989 134 Q CA -0.596 55.265 55.803 0.097 0.000 0.842 134 Q CB 1.572 30.336 28.738 0.044 0.000 1.262 134 Q HN 0.486 nan 8.270 nan 0.000 0.451 135 V N 0.178 120.151 119.914 0.098 0.000 3.102 135 V HA 1.057 5.177 4.120 0.000 0.000 0.312 135 V C -0.349 175.784 176.094 0.066 0.000 1.135 135 V CA -0.329 62.022 62.300 0.086 0.000 1.022 135 V CB 1.796 33.672 31.823 0.087 0.000 1.056 135 V HN 0.804 nan 8.190 nan 0.000 0.436 136 G N -1.060 107.777 108.800 0.061 0.000 2.704 136 G HA2 0.931 4.891 3.960 0.000 0.000 0.293 136 G HA3 0.931 4.891 3.960 0.000 0.000 0.293 136 G C -0.418 174.521 174.900 0.065 0.000 1.421 136 G CA 0.076 45.210 45.100 0.057 0.000 0.870 136 G HN 1.811 nan 8.290 nan 0.000 0.492 137 G N -1.007 107.835 108.800 0.069 0.000 2.498 137 G HA2 0.776 4.736 3.960 0.000 0.000 0.181 137 G HA3 0.776 4.736 3.960 0.000 0.000 0.181 137 G C -0.388 174.568 174.900 0.094 0.000 1.169 137 G CA 1.156 46.310 45.100 0.089 0.000 0.992 137 G HN 1.841 nan 8.290 nan 0.000 0.490 138 T N -2.436 112.205 114.554 0.144 0.000 2.787 138 T HA 0.859 5.209 4.350 0.000 0.000 0.297 138 T C -0.670 174.174 174.700 0.241 0.000 1.221 138 T CA 0.148 62.336 62.100 0.146 0.000 1.006 138 T CB 1.585 70.506 68.868 0.087 0.000 1.328 138 T HN 2.145 nan 8.240 nan 0.000 0.509 139 A N 0.694 123.647 122.820 0.222 0.000 2.343 139 A HA 0.779 5.099 4.320 0.000 0.000 0.316 139 A C -0.618 177.068 177.584 0.170 0.000 1.104 139 A CA -0.751 51.432 52.037 0.243 0.000 0.768 139 A CB 1.278 20.447 19.000 0.282 0.000 1.213 139 A HN 0.782 nan 8.150 nan 0.000 0.456 140 Q N 0.337 120.224 119.800 0.145 0.000 2.413 140 Q HA 0.691 5.031 4.340 0.000 0.000 0.276 140 Q C -1.485 174.538 176.000 0.038 0.000 1.099 140 Q CA -0.901 54.964 55.803 0.102 0.000 0.814 140 Q CB 3.005 31.826 28.738 0.138 0.000 1.379 140 Q HN 0.491 nan 8.270 nan 0.000 0.436 141 V N 1.883 121.814 119.914 0.028 0.000 2.524 141 V HA 0.158 4.278 4.120 0.000 0.000 0.297 141 V C -0.568 175.526 176.094 -0.000 0.000 1.035 141 V CA -0.484 61.817 62.300 0.001 0.000 0.867 141 V CB 1.488 33.318 31.823 0.012 0.000 1.004 141 V HN 0.977 nan 8.190 nan 0.000 0.426 142 D N 4.215 124.604 120.400 -0.018 0.000 2.772 142 D HA -0.157 4.483 4.640 0.000 0.000 0.233 142 D C 1.303 177.598 176.300 -0.008 0.000 1.143 142 D CA 2.121 56.110 54.000 -0.018 0.000 0.700 142 D CB -1.031 39.761 40.800 -0.014 0.000 1.076 142 D HN 1.585 nan 8.370 nan 0.000 0.430 143 G N -0.728 108.072 108.800 0.000 0.000 2.234 143 G HA2 -0.391 3.569 3.960 0.000 0.000 0.260 143 G HA3 -0.391 3.569 3.960 0.000 0.000 0.260 143 G C 0.412 175.308 174.900 -0.006 0.000 0.987 143 G CA 0.736 45.834 45.100 -0.003 0.000 0.625 143 G HN 0.695 nan 8.290 nan 0.000 0.532 144 K N 0.921 121.325 120.400 0.006 0.000 2.234 144 K HA 0.594 4.914 4.320 0.000 0.000 0.282 144 K C 0.434 177.050 176.600 0.026 0.000 1.039 144 K CA -0.470 55.824 56.287 0.013 0.000 0.928 144 K CB 1.387 33.899 32.500 0.019 0.000 1.039 144 K HN 0.138 nan 8.250 nan 0.000 0.470 145 V N 6.497 126.425 119.914 0.023 0.000 2.415 145 V HA 0.001 4.121 4.120 0.000 0.000 0.267 145 V C 1.038 177.173 176.094 0.068 0.000 1.042 145 V CA 0.016 62.341 62.300 0.040 0.000 1.000 145 V CB 0.629 32.465 31.823 0.022 0.000 1.015 145 V HN 0.747 nan 8.190 nan 0.000 0.478 146 V N 2.250 122.222 119.914 0.098 0.000 3.647 146 V HA 0.775 4.895 4.120 0.000 0.000 0.279 146 V C 0.586 176.791 176.094 0.186 0.000 1.314 146 V CA 0.654 63.036 62.300 0.136 0.000 1.125 146 V CB -0.265 31.645 31.823 0.145 0.000 0.907 146 V HN 1.037 nan 8.190 nan 0.000 0.434 147 A N 0.632 123.539 122.820 0.145 0.000 2.586 147 A HA 0.626 4.946 4.320 0.000 0.000 0.298 147 A C -0.873 176.740 177.584 0.049 0.000 1.013 147 A CA -0.275 51.824 52.037 0.103 0.000 0.707 147 A CB 0.803 19.946 19.000 0.239 0.000 1.276 147 A HN 0.652 nan 8.150 nan 0.000 0.414 148 E N 0.719 120.892 120.200 -0.045 0.000 2.359 148 E HA 0.904 5.254 4.350 0.000 0.000 0.266 148 E C -0.367 176.191 176.600 -0.071 0.000 0.920 148 E CA -0.725 55.662 56.400 -0.022 0.000 0.788 148 E CB 2.348 32.036 29.700 -0.021 0.000 1.279 148 E HN 2.197 nan 8.360 nan 0.000 0.438 149 A N 1.074 123.884 122.820 -0.017 0.000 2.567 149 A HA 0.499 4.819 4.320 0.000 0.000 0.291 149 A C -1.690 175.910 177.584 0.026 0.000 1.048 149 A CA -0.835 51.191 52.037 -0.017 0.000 0.661 149 A CB 1.648 20.646 19.000 -0.004 0.000 1.288 149 A HN 0.642 nan 8.150 nan 0.000 0.424 150 E N -0.431 119.790 120.200 0.035 0.000 2.292 150 E HA 0.633 4.983 4.350 0.000 0.000 0.272 150 E C -1.512 175.142 176.600 0.089 0.000 0.881 150 E CA -0.662 55.771 56.400 0.054 0.000 0.754 150 E CB 2.504 32.227 29.700 0.037 0.000 1.201 150 E HN 0.892 nan 8.360 nan 0.000 0.425 151 L N -0.450 120.838 121.223 0.108 0.000 2.540 151 L HA 0.662 5.002 4.340 0.000 0.000 0.256 151 L C -1.307 175.636 176.870 0.121 0.000 1.001 151 L CA -0.909 54.031 54.840 0.166 0.000 0.843 151 L CB 1.817 44.049 42.059 0.288 0.000 1.436 151 L HN 0.301 nan 8.230 nan 0.000 0.410 152 K N 1.470 121.955 120.400 0.140 0.000 2.463 152 K HA 0.906 5.226 4.320 0.000 0.000 0.255 152 K C -1.275 175.378 176.600 0.089 0.000 0.942 152 K CA -0.358 55.990 56.287 0.102 0.000 0.814 152 K CB 1.832 34.386 32.500 0.089 0.000 1.122 152 K HN 1.045 nan 8.250 nan 0.000 0.425 153 A N 4.136 126.977 122.820 0.035 0.000 2.350 153 A HA 0.751 5.071 4.320 0.000 0.000 0.318 153 A C -1.202 176.414 177.584 0.053 0.000 1.132 153 A CA -0.935 51.089 52.037 -0.021 0.000 0.811 153 A CB 1.417 20.304 19.000 -0.189 0.000 1.313 153 A HN 0.819 nan 8.150 nan 0.000 0.454 154 M N 2.233 121.875 119.600 0.071 0.000 2.326 154 M HA 0.522 5.002 4.480 0.000 0.000 0.306 154 M C -1.603 174.748 176.300 0.084 0.000 1.054 154 M CA -0.673 54.682 55.300 0.092 0.000 0.922 154 M CB 1.255 33.914 32.600 0.098 0.000 1.632 154 M HN 0.699 nan 8.290 nan 0.000 0.436 155 I N 4.338 124.919 120.570 0.018 0.000 2.385 155 I HA 0.811 4.981 4.170 0.000 0.000 0.294 155 I C -1.018 175.159 176.117 0.101 0.000 0.988 155 I CA 0.164 61.446 61.300 -0.030 0.000 1.265 155 I CB 1.010 38.836 38.000 -0.290 0.000 1.388 155 I HN 0.929 nan 8.210 nan 0.000 0.480 156 A N 7.162 130.076 122.820 0.156 0.000 2.567 156 A HA 0.679 5.000 4.320 0.000 0.000 0.289 156 A C -0.530 177.143 177.584 0.148 0.000 1.177 156 A CA -0.652 51.487 52.037 0.170 0.000 0.694 156 A CB 1.361 20.492 19.000 0.217 0.000 1.292 156 A HN 0.650 nan 8.150 nan 0.000 0.425 157 E N 0.000 120.269 120.200 0.115 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.444 56.400 0.073 0.000 0.976 157 E CB 0.000 29.726 29.700 0.044 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440