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 3dp1_1_F DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAER 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.489 174.600 -0.184 0.000 1.055 10 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 10 S CB 0.000 63.205 63.200 0.008 0.000 0.593 11 Q N 1.032 120.650 119.800 -0.303 0.000 2.314 11 Q HA 0.680 5.062 4.340 0.069 0.000 0.259 11 Q C -1.536 174.154 176.000 -0.516 0.000 0.951 11 Q CA -0.168 55.444 55.803 -0.319 0.000 0.909 11 Q CB 0.565 29.187 28.738 -0.193 0.000 1.236 11 Q HN 0.418 nan 8.270 nan 0.000 0.444 12 F N 3.743 123.492 119.950 -0.334 0.000 2.444 12 F HA 0.484 5.050 4.527 0.065 0.000 0.342 12 F C -0.495 175.172 175.800 -0.221 0.000 1.121 12 F CA -0.579 57.319 58.000 -0.170 0.000 0.997 12 F CB 0.790 39.664 39.000 -0.210 0.000 1.130 12 F HN 0.462 nan 8.300 nan 0.000 0.454 13 F N 2.345 122.582 119.950 0.478 0.000 2.403 13 F HA 0.317 4.879 4.527 0.059 0.000 0.326 13 F C 1.519 177.346 175.800 0.045 0.000 1.099 13 F CA -0.655 57.416 58.000 0.119 0.000 1.036 13 F CB 0.285 39.286 39.000 0.003 0.000 1.336 13 F HN 0.349 nan 8.300 nan 0.000 0.497 14 I N 1.544 122.208 120.570 0.156 0.000 2.185 14 I HA -0.277 3.935 4.170 0.069 0.000 0.246 14 I C 2.469 178.631 176.117 0.074 0.000 1.088 14 I CA 1.733 63.075 61.300 0.068 0.000 1.347 14 I CB -0.685 37.342 38.000 0.044 0.000 1.041 14 I HN 0.680 nan 8.210 nan 0.000 0.415 15 E N -0.713 119.501 120.200 0.023 0.000 2.268 15 E HA -0.261 4.130 4.350 0.069 0.000 0.195 15 E C 1.875 178.536 176.600 0.101 0.000 0.995 15 E CA 1.734 58.132 56.400 -0.004 0.000 0.836 15 E CB -0.861 28.779 29.700 -0.099 0.000 0.763 15 E HN 0.700 nan 8.360 nan 0.000 0.491 16 H N 0.692 119.932 119.070 0.283 0.000 2.355 16 H HA 0.175 4.772 4.556 0.069 0.000 0.303 16 H C 2.341 177.960 175.328 0.485 0.000 1.061 16 H CA 1.201 57.537 56.048 0.480 0.000 1.368 16 H CB 0.109 30.159 29.762 0.479 0.000 1.412 16 H HN 0.039 nan 8.280 nan 0.000 0.523 17 I N 0.784 121.589 120.570 0.392 0.000 2.208 17 I HA -0.280 3.932 4.170 0.069 0.000 0.245 17 I C 1.865 178.086 176.117 0.173 0.000 1.097 17 I CA 1.149 62.586 61.300 0.228 0.000 1.363 17 I CB -0.224 37.777 38.000 0.001 0.000 1.051 17 I HN 0.250 nan 8.210 nan 0.000 0.413 18 L N 0.008 121.313 121.223 0.136 0.000 2.127 18 L HA -0.243 4.138 4.340 0.069 0.000 0.211 18 L C 2.431 179.329 176.870 0.046 0.000 1.089 18 L CA 1.383 56.268 54.840 0.076 0.000 0.757 18 L CB -0.486 41.611 42.059 0.064 0.000 0.899 18 L HN 0.351 nan 8.230 nan 0.000 0.434 19 Q N -0.852 119.005 119.800 0.095 0.000 2.435 19 Q HA -0.049 4.333 4.340 0.069 0.000 0.207 19 Q C 1.717 177.610 176.000 -0.178 0.000 0.956 19 Q CA 0.617 56.417 55.803 -0.005 0.000 0.917 19 Q CB 0.439 29.226 28.738 0.081 0.000 0.997 19 Q HN 0.474 nan 8.270 nan 0.000 0.497 20 I N -0.381 120.088 120.570 -0.167 0.000 3.136 20 I HA 0.066 4.277 4.170 0.069 0.000 0.262 20 I C 0.876 176.622 176.117 -0.618 0.000 1.132 20 I CA 0.503 61.543 61.300 -0.433 0.000 1.450 20 I CB -0.374 37.353 38.000 -0.455 0.000 1.315 20 I HN 0.077 nan 8.210 nan 0.000 0.460 21 L N 3.460 124.484 121.223 -0.330 0.000 2.350 21 L HA 0.188 4.569 4.340 0.069 0.000 0.275 21 L C -1.120 175.681 176.870 -0.115 0.000 1.099 21 L CA -1.144 53.545 54.840 -0.251 0.000 0.808 21 L CB 0.737 42.812 42.059 0.026 0.000 1.149 21 L HN -0.025 nan 8.230 nan 0.000 0.442 22 P HA -0.062 nan 4.420 nan 0.000 0.227 22 P C 0.100 177.324 177.300 -0.127 0.000 1.161 22 P CA 0.529 63.541 63.100 -0.148 0.000 0.788 22 P CB 0.091 31.671 31.700 -0.200 0.000 0.822 23 H N 0.688 119.723 119.070 -0.059 0.000 3.038 23 H HA 0.217 4.816 4.556 0.071 0.000 0.338 23 H C 1.133 176.451 175.328 -0.017 0.000 1.041 23 H CA 0.725 56.751 56.048 -0.036 0.000 1.394 23 H CB 0.220 29.961 29.762 -0.034 0.000 1.357 23 H HN -0.027 nan 8.280 nan 0.000 0.600 24 R N 0.829 121.394 120.500 0.109 0.000 2.846 24 R HA 0.196 4.577 4.340 0.069 0.000 0.263 24 R C -0.945 175.422 176.300 0.111 0.000 1.080 24 R CA -1.289 54.871 56.100 0.101 0.000 0.961 24 R CB 0.754 31.099 30.300 0.075 0.000 1.231 24 R HN 0.648 nan 8.270 nan 0.000 0.465 25 Y N 3.782 124.095 120.300 0.022 0.000 2.712 25 Y HA 0.068 4.650 4.550 0.055 0.000 0.333 25 Y C -1.150 174.755 175.900 0.008 0.000 1.225 25 Y CA -0.385 57.724 58.100 0.016 0.000 1.499 25 Y CB 0.589 39.055 38.460 0.010 0.000 1.288 25 Y HN 0.275 nan 8.280 nan 0.000 0.575 26 P HA 0.171 nan 4.420 nan 0.000 0.240 26 P C -0.497 176.585 177.300 -0.363 0.000 1.854 26 P CA 0.111 62.627 63.100 -0.975 0.000 1.081 26 P CB 0.372 31.288 31.700 -1.307 0.000 1.646 27 M N -0.045 119.463 119.600 -0.154 0.000 2.416 27 M HA 0.200 4.721 4.480 0.069 0.000 0.337 27 M C -0.036 176.278 176.300 0.024 0.000 1.074 27 M CA -0.536 54.737 55.300 -0.045 0.000 0.968 27 M CB 0.465 33.071 32.600 0.009 0.000 1.472 27 M HN 0.011 nan 8.290 nan 0.000 0.539 28 L N 2.124 123.364 121.223 0.029 0.000 2.270 28 L HA 0.370 4.752 4.340 0.069 0.000 0.286 28 L C -0.133 176.743 176.870 0.011 0.000 1.059 28 L CA 0.360 55.218 54.840 0.031 0.000 0.839 28 L CB 0.049 42.151 42.059 0.072 0.000 1.221 28 L HN 0.230 nan 8.230 nan 0.000 0.431 29 L N 5.884 127.093 121.223 -0.023 0.000 2.984 29 L HA 0.383 4.764 4.340 0.069 0.000 0.246 29 L C -0.569 176.350 176.870 0.082 0.000 1.268 29 L CA -0.272 54.602 54.840 0.056 0.000 1.054 29 L CB 0.136 42.266 42.059 0.118 0.000 1.393 29 L HN 0.324 nan 8.230 nan 0.000 0.532 30 V N -0.954 118.964 119.914 0.006 0.000 2.525 30 V HA 0.254 4.416 4.120 0.069 0.000 0.299 30 V C -0.083 175.950 176.094 -0.101 0.000 1.034 30 V CA -0.482 61.817 62.300 -0.002 0.000 0.863 30 V CB 2.280 34.050 31.823 -0.088 0.000 0.999 30 V HN 0.105 nan 8.190 nan 0.000 0.423 31 D N 2.715 122.998 120.400 -0.194 0.000 2.301 31 D HA 0.158 4.840 4.640 0.069 0.000 0.206 31 D C 0.816 176.890 176.300 -0.376 0.000 0.979 31 D CA 0.622 54.472 54.000 -0.250 0.000 0.874 31 D CB 0.913 41.565 40.800 -0.246 0.000 0.968 31 D HN 0.442 nan 8.370 nan 0.000 0.510 32 R N 0.124 120.264 120.500 -0.601 0.000 2.629 32 R HA 0.301 4.682 4.340 0.069 0.000 0.266 32 R C -1.799 174.208 176.300 -0.487 0.000 1.051 32 R CA -0.562 55.182 56.100 -0.593 0.000 0.895 32 R CB 1.679 31.531 30.300 -0.746 0.000 1.246 32 R HN -0.226 nan 8.270 nan 0.000 0.459 33 I N 3.613 123.960 120.570 -0.373 0.000 2.330 33 I HA 0.177 4.388 4.170 0.069 0.000 0.289 33 I C 1.462 177.501 176.117 -0.130 0.000 1.001 33 I CA -0.289 60.858 61.300 -0.255 0.000 1.193 33 I CB 1.237 39.041 38.000 -0.326 0.000 1.345 33 I HN 0.879 nan 8.210 nan 0.000 0.461 34 T N 1.996 116.516 114.554 -0.056 0.000 3.031 34 T HA 0.255 4.647 4.350 0.069 0.000 0.254 34 T C 0.526 175.230 174.700 0.007 0.000 1.060 34 T CA 0.217 62.305 62.100 -0.020 0.000 1.135 34 T CB 0.404 69.288 68.868 0.027 0.000 0.896 34 T HN 0.575 nan 8.240 nan 0.000 0.472 35 E N 0.078 120.292 120.200 0.024 0.000 2.331 35 E HA 0.682 5.073 4.350 0.069 0.000 0.275 35 E C -2.076 174.577 176.600 0.088 0.000 0.895 35 E CA -0.932 55.501 56.400 0.055 0.000 0.753 35 E CB 2.823 32.545 29.700 0.037 0.000 1.216 35 E HN 0.141 nan 8.360 nan 0.000 0.434 36 L N 1.666 122.966 121.223 0.129 0.000 2.543 36 L HA 0.316 4.698 4.340 0.069 0.000 0.265 36 L C -1.890 175.049 176.870 0.117 0.000 0.945 36 L CA 0.026 54.952 54.840 0.143 0.000 0.869 36 L CB 1.789 43.997 42.059 0.248 0.000 1.294 36 L HN 0.521 nan 8.230 nan 0.000 0.405 37 Q N 4.678 124.527 119.800 0.082 0.000 2.337 37 Q HA 0.683 5.064 4.340 0.069 0.000 0.260 37 Q C -0.354 175.677 176.000 0.051 0.000 0.982 37 Q CA -0.728 55.116 55.803 0.068 0.000 0.734 37 Q CB 2.033 30.807 28.738 0.061 0.000 1.272 37 Q HN 0.872 nan 8.270 nan 0.000 0.461 38 A N 2.642 125.488 122.820 0.043 0.000 2.603 38 A HA -0.090 4.271 4.320 0.069 0.000 0.235 38 A C 0.466 178.071 177.584 0.036 0.000 1.035 38 A CA 1.051 53.101 52.037 0.022 0.000 0.755 38 A CB -0.428 18.586 19.000 0.023 0.000 0.954 38 A HN 1.084 nan 8.150 nan 0.000 0.511 39 N N 0.313 119.041 118.700 0.046 0.000 2.732 39 N HA -0.282 4.500 4.740 0.069 0.000 0.250 39 N C 0.862 176.400 175.510 0.046 0.000 1.097 39 N CA 1.613 54.685 53.050 0.038 0.000 0.812 39 N CB -0.625 37.870 38.487 0.014 0.000 1.148 39 N HN 0.869 nan 8.380 nan 0.000 0.572 40 Q N -0.429 119.406 119.800 0.059 0.000 2.517 40 Q HA 0.219 4.600 4.340 0.069 0.000 0.188 40 Q C 0.233 176.274 176.000 0.069 0.000 0.736 40 Q CA 0.252 56.091 55.803 0.059 0.000 0.834 40 Q CB 0.633 29.403 28.738 0.052 0.000 1.198 40 Q HN 0.378 nan 8.270 nan 0.000 0.596 41 K N -0.261 120.179 120.400 0.066 0.000 2.533 41 K HA 0.698 5.060 4.320 0.069 0.000 0.284 41 K C -1.641 174.996 176.600 0.062 0.000 1.025 41 K CA -0.779 55.550 56.287 0.071 0.000 0.900 41 K CB 2.122 34.670 32.500 0.080 0.000 1.519 41 K HN 0.179 nan 8.250 nan 0.000 0.432 42 I N 1.107 121.712 120.570 0.059 0.000 2.722 42 I HA 0.379 4.591 4.170 0.069 0.000 0.292 42 I C -1.908 174.212 176.117 0.005 0.000 1.267 42 I CA -0.959 60.364 61.300 0.039 0.000 1.036 42 I CB 2.313 40.335 38.000 0.037 0.000 1.281 42 I HN 0.494 nan 8.210 nan 0.000 0.423 43 V N 6.882 126.774 119.914 -0.037 0.000 2.487 43 V HA 0.957 5.119 4.120 0.069 0.000 0.298 43 V C -0.010 176.031 176.094 -0.088 0.000 1.028 43 V CA -0.121 62.086 62.300 -0.154 0.000 0.860 43 V CB 1.165 32.866 31.823 -0.204 0.000 0.991 43 V HN 0.884 nan 8.190 nan 0.000 0.427 44 A N 4.468 127.258 122.820 -0.050 0.000 2.567 44 A HA 1.057 5.418 4.320 0.069 0.000 0.289 44 A C -1.610 176.021 177.584 0.078 0.000 1.177 44 A CA -0.590 51.453 52.037 0.009 0.000 0.694 44 A CB 2.158 21.154 19.000 -0.007 0.000 1.292 44 A HN 1.514 nan 8.150 nan 0.000 0.425 45 Y N -1.329 118.908 120.300 -0.105 0.000 2.656 45 Y HA 0.794 5.366 4.550 0.036 0.000 0.334 45 Y C -1.062 174.746 175.900 -0.154 0.000 1.179 45 Y CA -0.925 57.017 58.100 -0.263 0.000 1.050 45 Y CB 1.355 39.675 38.460 -0.233 0.000 1.308 45 Y HN 0.789 nan 8.280 nan 0.000 0.456 46 K N 2.404 122.758 120.400 -0.077 0.000 2.443 46 K HA 0.444 4.806 4.320 0.069 0.000 0.252 46 K C -1.592 175.019 176.600 0.019 0.000 0.933 46 K CA -0.798 55.460 56.287 -0.049 0.000 0.792 46 K CB 1.414 33.919 32.500 0.009 0.000 1.185 46 K HN 0.860 nan 8.250 nan 0.000 0.425 47 N N 3.295 122.030 118.700 0.059 0.000 2.529 47 N HA 0.252 5.034 4.740 0.069 0.000 0.278 47 N C -0.618 174.868 175.510 -0.041 0.000 1.146 47 N CA -0.149 52.932 53.050 0.052 0.000 0.980 47 N CB 0.626 39.172 38.487 0.098 0.000 1.124 47 N HN 0.444 nan 8.380 nan 0.000 0.458 48 I N 1.069 121.601 120.570 -0.063 0.000 2.355 48 I HA 0.266 4.477 4.170 0.069 0.000 0.288 48 I C 0.701 176.846 176.117 0.047 0.000 0.999 48 I CA -0.357 60.908 61.300 -0.057 0.000 1.163 48 I CB 0.767 38.681 38.000 -0.143 0.000 1.316 48 I HN 0.289 nan 8.210 nan 0.000 0.454 49 T N 4.369 119.004 114.554 0.134 0.000 2.907 49 T HA 0.369 4.760 4.350 0.069 0.000 0.292 49 T C 0.634 175.418 174.700 0.139 0.000 1.043 49 T CA -0.393 61.779 62.100 0.119 0.000 1.003 49 T CB 1.045 69.984 68.868 0.119 0.000 1.084 49 T HN 0.349 nan 8.240 nan 0.000 0.483 50 F N 3.360 123.269 119.950 -0.069 0.000 2.269 50 F HA 0.113 4.667 4.527 0.046 0.000 0.301 50 F C 1.623 177.492 175.800 0.115 0.000 1.082 50 F CA 1.096 59.021 58.000 -0.125 0.000 1.360 50 F CB -0.074 38.852 39.000 -0.123 0.000 1.041 50 F HN 0.591 nan 8.300 nan 0.000 0.512 51 N N 1.827 120.606 118.700 0.133 0.000 2.715 51 N HA -0.038 4.744 4.740 0.069 0.000 0.254 51 N C -1.189 174.382 175.510 0.101 0.000 1.306 51 N CA 0.264 53.371 53.050 0.095 0.000 0.956 51 N CB -0.616 37.950 38.487 0.132 0.000 1.296 51 N HN 0.400 nan 8.380 nan 0.000 0.512 52 E N -0.847 119.428 120.200 0.125 0.000 2.199 52 E HA 0.050 4.441 4.350 0.069 0.000 0.265 52 E C -0.135 176.485 176.600 0.035 0.000 0.882 52 E CA -0.647 55.839 56.400 0.143 0.000 0.759 52 E CB 1.523 31.350 29.700 0.212 0.000 1.148 52 E HN 0.106 nan 8.360 nan 0.000 0.412 53 D N 2.030 122.440 120.400 0.016 0.000 2.149 53 D HA -0.184 4.498 4.640 0.069 0.000 0.194 53 D C 1.695 177.925 176.300 -0.116 0.000 1.001 53 D CA 1.023 55.005 54.000 -0.029 0.000 0.849 53 D CB 0.115 40.920 40.800 0.007 0.000 0.939 53 D HN 0.316 nan 8.370 nan 0.000 0.449 54 V N -0.330 119.447 119.914 -0.229 0.000 2.439 54 V HA -0.281 3.880 4.120 0.069 0.000 0.253 54 V C 2.041 177.921 176.094 -0.357 0.000 1.074 54 V CA 1.769 63.850 62.300 -0.365 0.000 1.076 54 V CB -0.684 30.799 31.823 -0.567 0.000 0.664 54 V HN 0.239 nan 8.190 nan 0.000 0.461 55 F N 0.317 120.191 119.950 -0.127 0.000 2.451 55 F HA -0.065 4.489 4.527 0.045 0.000 0.299 55 F C 2.279 178.014 175.800 -0.108 0.000 1.101 55 F CA 1.175 59.096 58.000 -0.132 0.000 1.436 55 F CB -0.425 38.418 39.000 -0.261 0.000 1.074 55 F HN 0.258 nan 8.300 nan 0.000 0.553 56 N N 0.204 118.920 118.700 0.027 0.000 2.223 56 N HA -0.104 4.677 4.740 0.069 0.000 0.185 56 N C 1.940 177.487 175.510 0.062 0.000 1.016 56 N CA 1.436 54.513 53.050 0.045 0.000 0.863 56 N CB -0.428 38.070 38.487 0.018 0.000 0.983 56 N HN 0.337 nan 8.380 nan 0.000 0.429 57 G N -2.175 106.637 108.800 0.020 0.000 3.377 57 G HA2 -0.014 3.988 3.960 0.069 0.000 0.257 57 G HA3 -0.014 3.988 3.960 0.069 0.000 0.257 57 G C -0.080 174.799 174.900 -0.035 0.000 1.038 57 G CA -0.088 45.023 45.100 0.018 0.000 0.809 57 G HN 0.285 nan 8.290 nan 0.000 0.526 58 H N -0.224 118.718 119.070 -0.214 0.000 2.562 58 H HA 0.426 5.022 4.556 0.068 0.000 0.230 58 H C -1.531 173.606 175.328 -0.318 0.000 1.415 58 H CA -0.440 55.226 56.048 -0.636 0.000 1.454 58 H CB -0.076 29.274 29.762 -0.688 0.000 1.716 58 H HN 0.046 nan 8.280 nan 0.000 0.538 59 F N 1.382 121.388 119.950 0.092 0.000 2.611 59 F HA 0.443 5.013 4.527 0.072 0.000 0.324 59 F C -2.018 173.834 175.800 0.087 0.000 1.061 59 F CA -2.548 55.453 58.000 0.003 0.000 0.954 59 F CB 1.154 40.093 39.000 -0.101 0.000 1.301 59 F HN 0.241 nan 8.300 nan 0.000 0.482 60 P HA 0.108 nan 4.420 nan 0.000 0.263 60 P C -0.332 177.075 177.300 0.178 0.000 1.195 60 P CA 0.878 64.096 63.100 0.196 0.000 0.762 60 P CB 0.247 32.033 31.700 0.143 0.000 0.799 61 N N 0.307 119.112 118.700 0.176 0.000 2.900 61 N HA -0.236 4.545 4.740 0.069 0.000 0.240 61 N C -0.105 175.481 175.510 0.127 0.000 0.953 61 N CA 1.721 54.846 53.050 0.125 0.000 0.950 61 N CB -1.085 37.448 38.487 0.077 0.000 1.102 61 N HN 0.377 nan 8.380 nan 0.000 0.593 62 K N -0.348 120.167 120.400 0.192 0.000 2.896 62 K HA 0.273 4.634 4.320 0.069 0.000 0.228 62 K C -3.026 173.749 176.600 0.290 0.000 1.151 62 K CA -1.429 54.976 56.287 0.197 0.000 1.035 62 K CB 1.158 33.754 32.500 0.160 0.000 1.263 62 K HN -0.128 nan 8.250 nan 0.000 0.574 63 P HA 0.142 nan 4.420 nan 0.000 0.269 63 P C -0.585 176.928 177.300 0.356 0.000 1.252 63 P CA -0.112 63.164 63.100 0.294 0.000 0.780 63 P CB 0.441 32.110 31.700 -0.051 0.000 0.829 64 I N 4.967 125.871 120.570 0.556 0.000 2.439 64 I HA 0.232 4.443 4.170 0.069 0.000 0.285 64 I C 0.160 176.634 176.117 0.595 0.000 1.021 64 I CA -1.111 60.497 61.300 0.512 0.000 1.091 64 I CB 1.113 39.355 38.000 0.403 0.000 1.242 64 I HN 0.211 nan 8.210 nan 0.000 0.439 65 F N 8.821 129.004 119.950 0.387 0.000 2.541 65 F HA 0.286 4.870 4.527 0.096 0.000 0.378 65 F C -1.762 173.950 175.800 -0.147 0.000 1.068 65 F CA -1.682 56.361 58.000 0.071 0.000 1.199 65 F CB 0.386 39.479 39.000 0.155 0.000 1.091 65 F HN 0.281 nan 8.300 nan 0.000 0.555 66 P HA -0.019 nan 4.420 nan 0.000 0.260 66 P C 0.735 177.676 177.300 -0.598 0.000 1.172 66 P CA 0.729 63.254 63.100 -0.959 0.000 0.760 66 P CB 0.607 31.634 31.700 -1.121 0.000 0.773 67 G N 3.129 111.616 108.800 -0.522 0.000 2.469 67 G HA2 -0.270 3.731 3.960 0.069 0.000 0.220 67 G HA3 -0.270 3.731 3.960 0.069 0.000 0.220 67 G C 1.349 176.134 174.900 -0.192 0.000 1.136 67 G CA 1.079 45.785 45.100 -0.657 0.000 0.759 67 G HN 0.498 nan 8.290 nan 0.000 0.562 68 V N -0.997 118.782 119.914 -0.223 0.000 2.626 68 V HA 0.036 4.198 4.120 0.069 0.000 0.252 68 V C 2.575 178.606 176.094 -0.105 0.000 1.067 68 V CA 1.356 63.599 62.300 -0.094 0.000 1.081 68 V CB -0.459 31.271 31.823 -0.156 0.000 0.686 68 V HN 0.337 nan 8.190 nan 0.000 0.468 69 L N -0.689 120.378 121.223 -0.260 0.000 2.313 69 L HA 0.095 4.476 4.340 0.069 0.000 0.214 69 L C 2.544 179.465 176.870 0.086 0.000 1.119 69 L CA 1.079 55.774 54.840 -0.242 0.000 0.809 69 L CB -0.348 41.282 42.059 -0.714 0.000 0.933 69 L HN 0.282 nan 8.230 nan 0.000 0.449 70 I N -0.740 119.950 120.570 0.199 0.000 2.202 70 I HA -0.223 3.989 4.170 0.069 0.000 0.242 70 I C 2.440 178.761 176.117 0.341 0.000 1.091 70 I CA 0.933 62.510 61.300 0.462 0.000 1.368 70 I CB -0.183 38.111 38.000 0.490 0.000 1.058 70 I HN -0.004 nan 8.210 nan 0.000 0.410 71 V N 0.833 120.909 119.914 0.270 0.000 2.343 71 V HA -0.277 3.885 4.120 0.069 0.000 0.247 71 V C 2.508 178.720 176.094 0.196 0.000 1.051 71 V CA 2.100 64.532 62.300 0.221 0.000 1.036 71 V CB -0.635 31.306 31.823 0.197 0.000 0.654 71 V HN 0.426 nan 8.190 nan 0.000 0.451 72 E N 1.153 121.446 120.200 0.156 0.000 2.077 72 E HA -0.151 4.241 4.350 0.069 0.000 0.193 72 E C 2.220 178.801 176.600 -0.032 0.000 0.989 72 E CA 1.740 58.233 56.400 0.155 0.000 0.800 72 E CB -0.863 28.886 29.700 0.081 0.000 0.746 72 E HN 0.463 nan 8.360 nan 0.000 0.452 73 G N 0.064 108.815 108.800 -0.083 0.000 2.432 73 G HA2 -0.259 3.743 3.960 0.069 0.000 0.219 73 G HA3 -0.259 3.743 3.960 0.069 0.000 0.219 73 G C 1.598 175.885 174.900 -1.020 0.000 1.135 73 G CA 1.080 45.905 45.100 -0.457 0.000 0.767 73 G HN 0.269 nan 8.290 nan 0.000 0.550 74 M N 0.601 119.838 119.600 -0.605 0.000 2.200 74 M HA 0.100 4.621 4.480 0.069 0.000 0.265 74 M C 3.040 179.197 176.300 -0.240 0.000 1.066 74 M CA 1.188 56.246 55.300 -0.403 0.000 1.127 74 M CB -0.123 32.460 32.600 -0.027 0.000 1.379 74 M HN 0.293 nan 8.290 nan 0.000 0.420 75 A N 0.225 122.955 122.820 -0.150 0.000 1.877 75 A HA -0.210 4.151 4.320 0.069 0.000 0.216 75 A C 2.004 179.445 177.584 -0.237 0.000 1.186 75 A CA 1.574 53.485 52.037 -0.209 0.000 0.620 75 A CB -0.713 18.094 19.000 -0.322 0.000 0.822 75 A HN 0.542 nan 8.150 nan 0.000 0.443 76 Q N -0.300 119.333 119.800 -0.278 0.000 2.084 76 Q HA -0.120 4.261 4.340 0.069 0.000 0.202 76 Q C 2.473 178.353 176.000 -0.200 0.000 0.978 76 Q CA 1.697 57.321 55.803 -0.298 0.000 0.844 76 Q CB -0.218 28.253 28.738 -0.444 0.000 0.898 76 Q HN 0.652 nan 8.270 nan 0.000 0.426 77 S N 0.406 115.947 115.700 -0.266 0.000 2.356 77 S HA -0.145 4.366 4.470 0.069 0.000 0.223 77 S C 1.975 176.536 174.600 -0.066 0.000 1.032 77 S CA 1.214 59.316 58.200 -0.162 0.000 1.005 77 S CB -0.639 62.449 63.200 -0.186 0.000 0.867 77 S HN 0.647 nan 8.310 nan 0.000 0.449 78 G N 0.993 109.738 108.800 -0.093 0.000 2.432 78 G HA2 -0.044 3.958 3.960 0.069 0.000 0.219 78 G HA3 -0.044 3.958 3.960 0.069 0.000 0.219 78 G C 1.382 176.219 174.900 -0.104 0.000 1.135 78 G CA 0.946 46.006 45.100 -0.067 0.000 0.767 78 G HN 0.563 nan 8.290 nan 0.000 0.550 79 G N 0.365 109.124 108.800 -0.068 0.000 2.402 79 G HA2 -0.166 3.836 3.960 0.069 0.000 0.216 79 G HA3 -0.166 3.836 3.960 0.069 0.000 0.216 79 G C 1.581 176.566 174.900 0.141 0.000 1.162 79 G CA 0.777 45.890 45.100 0.023 0.000 0.777 79 G HN 0.357 nan 8.290 nan 0.000 0.539 80 F N 0.817 120.723 119.950 -0.074 0.000 2.134 80 F HA -0.050 4.523 4.527 0.077 0.000 0.299 80 F C 2.307 177.999 175.800 -0.179 0.000 1.097 80 F CA 1.336 59.254 58.000 -0.136 0.000 1.264 80 F CB -0.148 38.726 39.000 -0.210 0.000 1.001 80 F HN 0.123 nan 8.300 nan 0.000 0.479 81 L N 0.843 122.050 121.223 -0.028 0.000 2.012 81 L HA -0.097 4.285 4.340 0.069 0.000 0.210 81 L C 2.406 178.956 176.870 -0.534 0.000 1.073 81 L CA 2.198 56.928 54.840 -0.184 0.000 0.748 81 L CB -1.540 40.455 42.059 -0.107 0.000 0.891 81 L HN 0.158 nan 8.230 nan 0.000 0.431 82 A N -1.037 121.312 122.820 -0.784 0.000 1.877 82 A HA -0.188 4.173 4.320 0.069 0.000 0.216 82 A C 2.148 179.080 177.584 -1.087 0.000 1.186 82 A CA 1.836 52.908 52.037 -1.609 0.000 0.620 82 A CB -1.118 16.830 19.000 -1.753 0.000 0.822 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 F N 1.118 120.624 119.950 -0.740 0.000 2.069 83 F HA -0.227 4.343 4.527 0.072 0.000 0.298 83 F C 3.073 178.572 175.800 -0.502 0.000 1.113 83 F CA 2.271 59.957 58.000 -0.523 0.000 1.214 83 F CB -0.906 37.880 39.000 -0.356 0.000 0.978 83 F HN 0.383 nan 8.300 nan 0.000 0.474 84 T N -3.593 110.746 114.554 -0.358 0.000 2.867 84 T HA -0.136 4.255 4.350 0.069 0.000 0.268 84 T C 2.049 176.609 174.700 -0.234 0.000 1.057 84 T CA 1.457 63.375 62.100 -0.303 0.000 1.136 84 T CB -0.740 67.874 68.868 -0.424 0.000 0.874 84 T HN 0.132 nan 8.240 nan 0.000 0.466 85 S N 1.264 116.763 115.700 -0.334 0.000 2.402 85 S HA 0.172 4.683 4.470 0.069 0.000 0.229 85 S C 1.870 176.342 174.600 -0.213 0.000 1.021 85 S CA 0.750 58.817 58.200 -0.221 0.000 0.974 85 S CB -0.413 62.652 63.200 -0.225 0.000 0.800 85 S HN 0.395 nan 8.310 nan 0.000 0.484 86 L N -0.751 120.200 121.223 -0.453 0.000 2.084 86 L HA 0.059 4.440 4.340 0.069 0.000 0.202 86 L C 1.579 178.080 176.870 -0.616 0.000 1.074 86 L CA 0.865 55.290 54.840 -0.692 0.000 0.757 86 L CB -0.082 41.092 42.059 -1.475 0.000 0.918 86 L HN 0.440 nan 8.230 nan 0.000 0.444 87 W N -0.130 121.144 121.300 -0.043 0.000 2.862 87 W HA 0.475 5.175 4.660 0.067 0.000 0.376 87 W C 0.892 177.397 176.519 -0.023 0.000 1.028 87 W CA 0.405 57.734 57.345 -0.027 0.000 1.757 87 W CB -0.889 28.549 29.460 -0.035 0.000 1.128 87 W HN 0.206 nan 8.180 nan 0.000 0.566 88 G N 1.846 110.708 108.800 0.103 0.000 2.750 88 G HA2 -0.324 3.677 3.960 0.069 0.000 0.228 88 G HA3 -0.324 3.677 3.960 0.069 0.000 0.228 88 G C -0.900 174.069 174.900 0.116 0.000 1.367 88 G CA -0.614 44.551 45.100 0.108 0.000 0.871 88 G HN 0.088 nan 8.290 nan 0.000 0.560 89 F N 2.412 122.384 119.950 0.036 0.000 2.566 89 F HA 0.473 5.040 4.527 0.067 0.000 0.349 89 F C 0.377 176.214 175.800 0.062 0.000 1.245 89 F CA -0.186 57.833 58.000 0.031 0.000 1.169 89 F CB 0.346 39.426 39.000 0.134 0.000 1.470 89 F HN 0.361 nan 8.300 nan 0.000 0.634 90 D N 7.488 127.753 120.400 -0.225 0.000 2.438 90 D HA 0.269 4.951 4.640 0.069 0.000 0.257 90 D C -2.053 174.088 176.300 -0.265 0.000 1.148 90 D CA -2.048 51.861 54.000 -0.151 0.000 0.902 90 D CB 1.783 42.576 40.800 -0.012 0.000 1.062 90 D HN 0.201 nan 8.370 nan 0.000 0.518 91 P HA -0.113 nan 4.420 nan 0.000 0.218 91 P C 1.161 178.367 177.300 -0.157 0.000 1.148 91 P CA 0.744 63.691 63.100 -0.255 0.000 0.822 91 P CB 0.640 32.247 31.700 -0.156 0.000 0.784 92 E N -0.525 119.602 120.200 -0.122 0.000 2.051 92 E HA -0.124 4.267 4.350 0.069 0.000 0.192 92 E C 2.091 178.599 176.600 -0.154 0.000 0.991 92 E CA 1.058 57.392 56.400 -0.111 0.000 0.799 92 E CB -0.868 28.780 29.700 -0.087 0.000 0.748 92 E HN 0.305 nan 8.360 nan 0.000 0.449 93 I N 0.782 121.228 120.570 -0.207 0.000 2.252 93 I HA -0.241 3.970 4.170 0.069 0.000 0.245 93 I C 2.420 178.380 176.117 -0.261 0.000 1.102 93 I CA 0.949 62.046 61.300 -0.338 0.000 1.385 93 I CB -0.414 37.240 38.000 -0.576 0.000 1.064 93 I HN -0.003 nan 8.210 nan 0.000 0.414 94 A N 2.200 124.934 122.820 -0.143 0.000 1.892 94 A HA -0.286 4.075 4.320 0.069 0.000 0.218 94 A C 2.266 179.815 177.584 -0.058 0.000 1.188 94 A CA 2.411 54.428 52.037 -0.035 0.000 0.631 94 A CB -0.803 18.086 19.000 -0.185 0.000 0.822 94 A HN 0.588 nan 8.150 nan 0.000 0.447 95 K N -0.140 120.199 120.400 -0.101 0.000 2.442 95 K HA -0.141 4.221 4.320 0.069 0.000 0.200 95 K C 1.220 177.781 176.600 -0.066 0.000 1.045 95 K CA 1.830 58.068 56.287 -0.081 0.000 0.937 95 K CB -0.729 31.725 32.500 -0.077 0.000 0.757 95 K HN 0.549 nan 8.250 nan 0.000 0.474 96 T N -2.924 111.585 114.554 -0.075 0.000 3.040 96 T HA 0.228 4.619 4.350 0.069 0.000 0.250 96 T C 0.229 174.907 174.700 -0.036 0.000 1.058 96 T CA -0.477 61.583 62.100 -0.067 0.000 0.988 96 T CB 0.253 69.061 68.868 -0.100 0.000 0.993 96 T HN -0.043 nan 8.240 nan 0.000 0.519 97 K N 1.492 121.899 120.400 0.012 0.000 2.139 97 K HA 0.804 5.166 4.320 0.069 0.000 0.243 97 K C -0.056 176.596 176.600 0.086 0.000 0.983 97 K CA -1.115 55.221 56.287 0.082 0.000 0.890 97 K CB 1.452 34.078 32.500 0.210 0.000 1.090 97 K HN 0.476 nan 8.250 nan 0.000 0.445 98 I N -3.451 117.147 120.570 0.047 0.000 3.354 98 I HA 0.707 4.919 4.170 0.069 0.000 0.316 98 I C -1.043 175.035 176.117 -0.064 0.000 1.182 98 I CA -1.389 59.867 61.300 -0.073 0.000 0.942 98 I CB 2.103 39.956 38.000 -0.244 0.000 1.299 98 I HN 0.092 nan 8.210 nan 0.000 0.473 99 V N 1.352 121.152 119.914 -0.189 0.000 2.760 99 V HA 0.484 4.645 4.120 0.069 0.000 0.309 99 V C -1.458 174.510 176.094 -0.211 0.000 1.077 99 V CA -0.435 61.805 62.300 -0.099 0.000 0.910 99 V CB 1.966 33.835 31.823 0.078 0.000 1.008 99 V HN 0.600 nan 8.190 nan 0.000 0.424 100 Y N 2.452 122.772 120.300 0.033 0.000 2.429 100 Y HA 0.597 5.189 4.550 0.071 0.000 0.342 100 Y C -0.253 175.688 175.900 0.069 0.000 1.004 100 Y CA -0.642 57.501 58.100 0.071 0.000 1.075 100 Y CB 1.873 40.373 38.460 0.067 0.000 1.214 100 Y HN 0.546 nan 8.280 nan 0.000 0.455 101 F N 3.280 123.363 119.950 0.222 0.000 2.427 101 F HA 0.204 4.771 4.527 0.066 0.000 0.352 101 F C 0.828 176.702 175.800 0.125 0.000 1.100 101 F CA 0.269 58.353 58.000 0.141 0.000 1.191 101 F CB 0.872 39.935 39.000 0.105 0.000 1.128 101 F HN 0.598 nan 8.300 nan 0.000 0.533 102 M N 1.234 121.025 119.600 0.319 0.000 2.858 102 M HA 0.122 4.644 4.480 0.069 0.000 0.255 102 M C 0.126 176.542 176.300 0.193 0.000 1.336 102 M CA 0.558 55.978 55.300 0.200 0.000 1.220 102 M CB 0.456 33.131 32.600 0.124 0.000 1.252 102 M HN 0.614 nan 8.290 nan 0.000 0.538 103 T N -0.933 113.764 114.554 0.239 0.000 2.868 103 T HA 0.732 5.124 4.350 0.069 0.000 0.306 103 T C -0.920 173.922 174.700 0.236 0.000 1.224 103 T CA -0.818 61.390 62.100 0.179 0.000 1.012 103 T CB 2.302 71.234 68.868 0.107 0.000 1.221 103 T HN 0.094 nan 8.240 nan 0.000 0.499 104 I N 1.128 121.782 120.570 0.139 0.000 2.656 104 I HA 0.708 4.920 4.170 0.069 0.000 0.292 104 I C -1.389 174.765 176.117 0.063 0.000 1.144 104 I CA -0.563 60.812 61.300 0.124 0.000 1.038 104 I CB 2.359 40.379 38.000 0.033 0.000 1.244 104 I HN 0.784 nan 8.210 nan 0.000 0.420 105 D N 3.621 124.053 120.400 0.054 0.000 2.622 105 D HA 0.335 5.017 4.640 0.069 0.000 0.255 105 D C -1.139 175.164 176.300 0.006 0.000 1.246 105 D CA -0.572 53.443 54.000 0.025 0.000 0.795 105 D CB 1.649 42.466 40.800 0.029 0.000 1.369 105 D HN 0.455 nan 8.370 nan 0.000 0.425 106 K N -0.313 120.082 120.400 -0.009 0.000 3.148 106 K HA -0.139 4.223 4.320 0.069 0.000 0.267 106 K C -0.306 176.256 176.600 -0.063 0.000 0.996 106 K CA 0.673 56.945 56.287 -0.025 0.000 0.737 106 K CB -1.589 30.904 32.500 -0.011 0.000 1.308 106 K HN 0.265 nan 8.250 nan 0.000 0.470 107 V N -0.459 119.393 119.914 -0.103 0.000 2.472 107 V HA 0.539 4.700 4.120 0.069 0.000 0.290 107 V C -0.334 175.564 176.094 -0.328 0.000 1.037 107 V CA -0.375 61.784 62.300 -0.235 0.000 0.908 107 V CB 1.317 32.975 31.823 -0.275 0.000 0.985 107 V HN 0.286 nan 8.190 nan 0.000 0.454 108 K N 5.869 126.016 120.400 -0.422 0.000 2.468 108 K HA 0.563 4.925 4.320 0.069 0.000 0.252 108 K C -1.741 174.600 176.600 -0.433 0.000 0.932 108 K CA -0.280 55.814 56.287 -0.322 0.000 0.794 108 K CB 2.442 34.873 32.500 -0.116 0.000 1.241 108 K HN 0.640 nan 8.250 nan 0.000 0.428 109 F N 1.778 121.765 119.950 0.063 0.000 2.427 109 F HA 0.432 5.000 4.527 0.068 0.000 0.346 109 F C 1.378 177.218 175.800 0.067 0.000 1.120 109 F CA -0.641 57.404 58.000 0.075 0.000 1.033 109 F CB 1.589 40.640 39.000 0.084 0.000 1.126 109 F HN 0.400 nan 8.300 nan 0.000 0.462 110 R N 2.111 122.742 120.500 0.218 0.000 2.191 110 R HA 0.420 4.802 4.340 0.069 0.000 0.196 110 R C -0.303 176.081 176.300 0.140 0.000 0.991 110 R CA 0.400 56.585 56.100 0.143 0.000 1.075 110 R CB 0.644 30.999 30.300 0.091 0.000 1.040 110 R HN 0.472 nan 8.270 nan 0.000 0.526 111 I N 2.673 123.338 120.570 0.157 0.000 2.533 111 I HA 0.304 4.515 4.170 0.069 0.000 0.290 111 I C -2.422 173.787 176.117 0.154 0.000 1.056 111 I CA -2.688 58.691 61.300 0.131 0.000 1.057 111 I CB 2.525 40.585 38.000 0.099 0.000 1.240 111 I HN -0.137 nan 8.210 nan 0.000 0.423 112 P HA 0.121 nan 4.420 nan 0.000 0.271 112 P C -0.677 176.720 177.300 0.161 0.000 1.216 112 P CA -0.099 63.094 63.100 0.155 0.000 0.776 112 P CB 1.313 33.100 31.700 0.145 0.000 0.881 113 V N 3.663 123.701 119.914 0.206 0.000 2.439 113 V HA 0.469 4.630 4.120 0.069 0.000 0.282 113 V C 0.964 177.205 176.094 0.244 0.000 1.039 113 V CA 0.053 62.472 62.300 0.200 0.000 0.913 113 V CB 1.240 33.203 31.823 0.234 0.000 0.983 113 V HN 0.888 nan 8.190 nan 0.000 0.460 114 T N 3.180 117.826 114.554 0.155 0.000 2.865 114 T HA 0.626 5.017 4.350 0.069 0.000 0.294 114 T C -3.142 171.574 174.700 0.026 0.000 1.119 114 T CA -2.567 59.607 62.100 0.123 0.000 1.007 114 T CB 2.138 71.049 68.868 0.071 0.000 1.225 114 T HN 0.326 nan 8.240 nan 0.000 0.515 115 P HA 0.323 nan 4.420 nan 0.000 0.262 115 P C 1.056 178.335 177.300 -0.034 0.000 1.182 115 P CA 1.581 64.618 63.100 -0.104 0.000 0.761 115 P CB 0.194 31.791 31.700 -0.171 0.000 0.795 116 G N 1.978 110.769 108.800 -0.014 0.000 2.238 116 G HA2 -0.162 3.839 3.960 0.069 0.000 0.217 116 G HA3 -0.162 3.839 3.960 0.069 0.000 0.217 116 G C -0.106 174.781 174.900 -0.021 0.000 0.996 116 G CA -0.409 44.683 45.100 -0.013 0.000 0.632 116 G HN 0.488 nan 8.290 nan 0.000 0.503 117 D N 0.310 120.695 120.400 -0.024 0.000 2.304 117 D HA 0.485 5.167 4.640 0.069 0.000 0.247 117 D C 0.603 176.865 176.300 -0.064 0.000 1.089 117 D CA -0.182 53.795 54.000 -0.038 0.000 0.910 117 D CB 1.005 41.790 40.800 -0.026 0.000 1.199 117 D HN 0.360 nan 8.370 nan 0.000 0.426 118 R N 2.469 122.919 120.500 -0.083 0.000 2.233 118 R HA 0.256 4.637 4.340 0.069 0.000 0.334 118 R C -0.972 175.251 176.300 -0.129 0.000 1.037 118 R CA -0.784 55.248 56.100 -0.114 0.000 0.920 118 R CB 0.086 30.267 30.300 -0.199 0.000 1.137 118 R HN 0.195 nan 8.270 nan 0.000 0.492 119 L N 4.247 125.379 121.223 -0.152 0.000 2.295 119 L HA 0.230 4.612 4.340 0.069 0.000 0.288 119 L C -0.309 176.325 176.870 -0.393 0.000 1.079 119 L CA 0.403 55.097 54.840 -0.243 0.000 0.830 119 L CB 0.920 42.797 42.059 -0.304 0.000 1.200 119 L HN 0.595 nan 8.230 nan 0.000 0.438 120 E N 4.418 124.457 120.200 -0.269 0.000 2.174 120 E HA 0.224 4.616 4.350 0.069 0.000 0.282 120 E C -1.452 175.024 176.600 -0.206 0.000 0.992 120 E CA -0.621 55.639 56.400 -0.235 0.000 0.803 120 E CB 0.634 30.296 29.700 -0.064 0.000 1.090 120 E HN 0.572 nan 8.360 nan 0.000 0.396 121 Y N 2.929 123.235 120.300 0.011 0.000 2.320 121 Y HA 0.263 4.855 4.550 0.071 0.000 0.334 121 Y C 0.165 175.996 175.900 -0.114 0.000 1.055 121 Y CA -0.772 57.339 58.100 0.019 0.000 1.143 121 Y CB 1.106 39.570 38.460 0.007 0.000 1.193 121 Y HN 0.419 nan 8.280 nan 0.000 0.477 122 H N 5.055 124.241 119.070 0.193 0.000 2.762 122 H HA 0.344 4.941 4.556 0.069 0.000 0.310 122 H C -1.114 174.278 175.328 0.107 0.000 1.004 122 H CA -0.515 55.604 56.048 0.119 0.000 1.267 122 H CB 1.213 31.024 29.762 0.082 0.000 1.437 122 H HN 0.399 nan 8.280 nan 0.000 0.498 123 L N 3.084 124.403 121.223 0.161 0.000 2.362 123 L HA 0.350 4.732 4.340 0.069 0.000 0.271 123 L C 0.390 177.322 176.870 0.103 0.000 1.002 123 L CA -0.588 54.323 54.840 0.118 0.000 0.818 123 L CB 2.306 44.412 42.059 0.077 0.000 1.298 123 L HN 0.716 nan 8.230 nan 0.000 0.420 124 E N 1.607 121.865 120.200 0.096 0.000 2.312 124 E HA 0.570 4.961 4.350 0.069 0.000 0.267 124 E C -1.409 175.247 176.600 0.093 0.000 0.894 124 E CA -0.809 55.644 56.400 0.088 0.000 0.773 124 E CB 2.442 32.189 29.700 0.078 0.000 1.241 124 E HN 0.191 nan 8.360 nan 0.000 0.432 125 V N 4.014 123.988 119.914 0.099 0.000 2.508 125 V HA 0.022 4.183 4.120 0.069 0.000 0.281 125 V C 1.057 177.192 176.094 0.069 0.000 1.041 125 V CA 0.088 62.455 62.300 0.113 0.000 1.016 125 V CB 0.561 32.448 31.823 0.107 0.000 0.984 125 V HN 0.732 nan 8.190 nan 0.000 0.478 126 L N 3.471 124.729 121.223 0.060 0.000 2.286 126 L HA 0.345 4.726 4.340 0.069 0.000 0.203 126 L C 0.921 177.795 176.870 0.007 0.000 1.068 126 L CA 0.676 55.536 54.840 0.032 0.000 0.811 126 L CB 0.082 42.160 42.059 0.032 0.000 0.989 126 L HN 0.623 nan 8.230 nan 0.000 0.467 127 K N -0.432 119.960 120.400 -0.012 0.000 2.610 127 K HA 0.358 4.719 4.320 0.069 0.000 0.278 127 K C -1.794 174.711 176.600 -0.158 0.000 0.964 127 K CA -0.612 55.631 56.287 -0.074 0.000 0.859 127 K CB 1.971 34.419 32.500 -0.087 0.000 1.434 127 K HN 0.228 nan 8.250 nan 0.000 0.410 128 H N 0.098 118.874 119.070 -0.490 0.000 3.037 128 H HA 0.586 5.184 4.556 0.070 0.000 0.336 128 H C -1.985 172.976 175.328 -0.613 0.000 1.323 128 H CA -1.013 54.533 56.048 -0.835 0.000 1.159 128 H CB 1.661 30.291 29.762 -1.887 0.000 1.882 128 H HN 0.673 nan 8.280 nan 0.000 0.535 129 K N 2.078 122.093 120.400 -0.641 0.000 2.584 129 K HA 0.475 4.837 4.320 0.069 0.000 0.260 129 K C 0.192 176.659 176.600 -0.222 0.000 0.949 129 K CA -0.312 55.712 56.287 -0.438 0.000 0.888 129 K CB 1.546 33.853 32.500 -0.321 0.000 1.330 129 K HN 1.432 nan 8.250 nan 0.000 0.432 130 G N 3.088 111.814 108.800 -0.122 0.000 2.583 130 G HA2 -0.322 3.680 3.960 0.069 0.000 0.292 130 G HA3 -0.322 3.680 3.960 0.069 0.000 0.292 130 G C 0.521 175.469 174.900 0.079 0.000 1.203 130 G CA 0.416 45.510 45.100 -0.010 0.000 0.987 130 G HN 0.564 nan 8.290 nan 0.000 0.554 131 M N 0.570 120.227 119.600 0.094 0.000 2.495 131 M HA 0.351 4.873 4.480 0.069 0.000 0.237 131 M C 1.116 177.553 176.300 0.228 0.000 1.131 131 M CA 0.550 55.940 55.300 0.149 0.000 1.032 131 M CB -0.347 32.317 32.600 0.107 0.000 1.513 131 M HN 0.330 nan 8.290 nan 0.000 0.488 132 I N 0.304 120.954 120.570 0.132 0.000 2.297 132 I HA 0.110 4.322 4.170 0.069 0.000 0.291 132 I C -1.121 175.010 176.117 0.024 0.000 1.033 132 I CA -0.289 61.070 61.300 0.097 0.000 1.253 132 I CB 0.416 38.416 38.000 0.001 0.000 1.396 132 I HN 0.105 nan 8.210 nan 0.000 0.476 133 W N 5.513 126.789 121.300 -0.039 0.000 2.532 133 W HA 0.448 5.151 4.660 0.071 0.000 0.321 133 W C -0.100 176.404 176.519 -0.024 0.000 1.037 133 W CA -0.543 56.787 57.345 -0.025 0.000 1.220 133 W CB 1.214 30.626 29.460 -0.080 0.000 1.361 133 W HN 0.355 nan 8.180 nan 0.000 0.468 134 Q N 3.823 123.699 119.800 0.127 0.000 2.368 134 Q HA 0.562 4.943 4.340 0.069 0.000 0.263 134 Q C -0.864 175.201 176.000 0.107 0.000 1.009 134 Q CA -0.460 55.397 55.803 0.089 0.000 0.818 134 Q CB 1.327 30.084 28.738 0.033 0.000 1.239 134 Q HN 0.534 nan 8.270 nan 0.000 0.464 135 V N 0.366 120.346 119.914 0.110 0.000 3.113 135 V HA 1.071 5.232 4.120 0.069 0.000 0.316 135 V C -0.275 175.866 176.094 0.078 0.000 1.125 135 V CA -0.287 62.074 62.300 0.102 0.000 1.026 135 V CB 1.858 33.745 31.823 0.107 0.000 1.080 135 V HN 0.748 nan 8.190 nan 0.000 0.444 136 G N -1.291 107.554 108.800 0.075 0.000 2.673 136 G HA2 0.882 4.884 3.960 0.069 0.000 0.292 136 G HA3 0.882 4.884 3.960 0.069 0.000 0.292 136 G C -0.467 174.479 174.900 0.077 0.000 1.450 136 G CA 0.156 45.297 45.100 0.069 0.000 0.837 136 G HN 1.854 nan 8.290 nan 0.000 0.505 137 G N -1.027 107.820 108.800 0.078 0.000 2.512 137 G HA2 0.783 4.785 3.960 0.069 0.000 0.181 137 G HA3 0.783 4.785 3.960 0.069 0.000 0.181 137 G C -0.349 174.609 174.900 0.096 0.000 1.173 137 G CA 1.199 46.356 45.100 0.096 0.000 0.988 137 G HN 1.908 nan 8.290 nan 0.000 0.485 138 T N -2.407 112.232 114.554 0.141 0.000 2.812 138 T HA 0.877 5.268 4.350 0.069 0.000 0.294 138 T C -0.572 174.265 174.700 0.229 0.000 1.159 138 T CA 0.181 62.361 62.100 0.133 0.000 1.008 138 T CB 1.693 70.598 68.868 0.061 0.000 1.289 138 T HN 2.160 nan 8.240 nan 0.000 0.514 139 A N 0.798 123.742 122.820 0.206 0.000 2.343 139 A HA 0.777 5.139 4.320 0.069 0.000 0.316 139 A C -0.669 177.005 177.584 0.150 0.000 1.104 139 A CA -0.774 51.402 52.037 0.232 0.000 0.768 139 A CB 1.295 20.460 19.000 0.275 0.000 1.213 139 A HN 0.802 nan 8.150 nan 0.000 0.456 140 Q N 0.405 120.280 119.800 0.125 0.000 2.423 140 Q HA 0.664 5.045 4.340 0.069 0.000 0.278 140 Q C -1.494 174.522 176.000 0.026 0.000 1.097 140 Q CA -0.890 54.958 55.803 0.075 0.000 0.809 140 Q CB 3.029 31.810 28.738 0.072 0.000 1.391 140 Q HN 0.485 nan 8.270 nan 0.000 0.428 141 V N 1.987 121.911 119.914 0.016 0.000 2.443 141 V HA 0.163 4.325 4.120 0.069 0.000 0.293 141 V C -0.419 175.669 176.094 -0.010 0.000 1.021 141 V CA -0.499 61.796 62.300 -0.008 0.000 0.848 141 V CB 1.576 33.402 31.823 0.005 0.000 0.998 141 V HN 0.930 nan 8.190 nan 0.000 0.424 142 D N 4.313 124.696 120.400 -0.028 0.000 2.686 142 D HA -0.185 4.496 4.640 0.069 0.000 0.235 142 D C 1.295 177.586 176.300 -0.015 0.000 1.160 142 D CA 2.101 56.085 54.000 -0.026 0.000 0.645 142 D CB -1.035 39.752 40.800 -0.023 0.000 1.039 142 D HN 1.547 nan 8.370 nan 0.000 0.423 143 G N -0.467 108.326 108.800 -0.010 0.000 2.184 143 G HA2 -0.354 3.648 3.960 0.069 0.000 0.264 143 G HA3 -0.354 3.648 3.960 0.069 0.000 0.264 143 G C 0.329 175.217 174.900 -0.020 0.000 0.975 143 G CA 0.758 45.849 45.100 -0.015 0.000 0.642 143 G HN 0.616 nan 8.290 nan 0.000 0.536 144 K N 0.198 120.594 120.400 -0.007 0.000 2.164 144 K HA 0.605 4.966 4.320 0.069 0.000 0.258 144 K C 0.197 176.802 176.600 0.010 0.000 0.951 144 K CA -0.949 55.338 56.287 -0.000 0.000 0.844 144 K CB 2.794 35.301 32.500 0.011 0.000 1.099 144 K HN 0.000 nan 8.250 nan 0.000 0.435 145 V N 3.374 123.292 119.914 0.006 0.000 2.485 145 V HA -0.046 4.115 4.120 0.069 0.000 0.287 145 V C 0.924 177.051 176.094 0.054 0.000 1.022 145 V CA 0.244 62.557 62.300 0.022 0.000 1.067 145 V CB 1.090 32.917 31.823 0.008 0.000 0.967 145 V HN 0.682 nan 8.190 nan 0.000 0.479 146 V N 4.487 124.451 119.914 0.084 0.000 3.431 146 V HA 0.552 4.713 4.120 0.069 0.000 0.253 146 V C 0.691 176.889 176.094 0.172 0.000 1.184 146 V CA 1.217 63.593 62.300 0.127 0.000 1.104 146 V CB 0.684 32.589 31.823 0.136 0.000 0.799 146 V HN 0.979 nan 8.190 nan 0.000 0.462 147 A N -0.489 122.411 122.820 0.133 0.000 2.599 147 A HA 0.727 5.089 4.320 0.069 0.000 0.294 147 A C -1.207 176.388 177.584 0.019 0.000 1.055 147 A CA -0.636 51.448 52.037 0.079 0.000 0.683 147 A CB 1.280 20.397 19.000 0.195 0.000 1.278 147 A HN 0.246 nan 8.150 nan 0.000 0.412 148 E N -0.310 119.842 120.200 -0.081 0.000 2.277 148 E HA 0.792 5.183 4.350 0.069 0.000 0.266 148 E C -0.476 176.072 176.600 -0.086 0.000 0.901 148 E CA -0.676 55.694 56.400 -0.049 0.000 0.782 148 E CB 2.447 32.116 29.700 -0.052 0.000 1.228 148 E HN 1.441 nan 8.360 nan 0.000 0.424 149 A N 1.973 124.782 122.820 -0.018 0.000 2.590 149 A HA 0.489 4.850 4.320 0.069 0.000 0.294 149 A C -1.548 176.059 177.584 0.038 0.000 1.046 149 A CA -0.720 51.314 52.037 -0.005 0.000 0.684 149 A CB 1.513 20.524 19.000 0.019 0.000 1.279 149 A HN 0.568 nan 8.150 nan 0.000 0.415 150 E N -0.338 119.890 120.200 0.048 0.000 2.293 150 E HA 0.691 5.083 4.350 0.069 0.000 0.270 150 E C -1.500 175.161 176.600 0.101 0.000 0.879 150 E CA -0.734 55.705 56.400 0.064 0.000 0.756 150 E CB 2.574 32.302 29.700 0.046 0.000 1.208 150 E HN 0.935 nan 8.360 nan 0.000 0.428 151 L N -0.513 120.777 121.223 0.112 0.000 2.582 151 L HA 0.633 5.014 4.340 0.069 0.000 0.257 151 L C -1.473 175.460 176.870 0.104 0.000 0.974 151 L CA -0.860 54.078 54.840 0.162 0.000 0.851 151 L CB 1.671 43.881 42.059 0.253 0.000 1.424 151 L HN 0.325 nan 8.230 nan 0.000 0.412 152 K N 1.442 121.912 120.400 0.115 0.000 2.426 152 K HA 0.943 5.304 4.320 0.069 0.000 0.254 152 K C -1.403 175.226 176.600 0.049 0.000 0.936 152 K CA -0.319 56.017 56.287 0.081 0.000 0.801 152 K CB 2.011 34.559 32.500 0.081 0.000 1.139 152 K HN 1.103 nan 8.250 nan 0.000 0.424 153 A N 3.971 126.800 122.820 0.015 0.000 2.430 153 A HA 0.736 5.097 4.320 0.069 0.000 0.300 153 A C -1.438 176.186 177.584 0.067 0.000 1.124 153 A CA -0.928 51.093 52.037 -0.027 0.000 0.766 153 A CB 1.668 20.548 19.000 -0.201 0.000 1.328 153 A HN 0.796 nan 8.150 nan 0.000 0.424 154 M N 1.633 121.287 119.600 0.090 0.000 2.321 154 M HA 0.626 5.148 4.480 0.069 0.000 0.315 154 M C -1.791 174.566 176.300 0.094 0.000 1.052 154 M CA -0.544 54.825 55.300 0.115 0.000 0.936 154 M CB 1.082 33.762 32.600 0.133 0.000 1.639 154 M HN 0.622 nan 8.290 nan 0.000 0.433 155 I N 3.895 124.477 120.570 0.021 0.000 2.440 155 I HA 0.711 4.922 4.170 0.069 0.000 0.294 155 I C -0.102 176.057 176.117 0.070 0.000 0.995 155 I CA -0.300 60.962 61.300 -0.063 0.000 1.306 155 I CB 1.604 39.424 38.000 -0.299 0.000 1.407 155 I HN 0.843 nan 8.210 nan 0.000 0.501 156 A N 5.170 128.044 122.820 0.091 0.000 2.594 156 A HA 0.581 4.943 4.320 0.069 0.000 0.291 156 A C -1.071 176.564 177.584 0.086 0.000 1.105 156 A CA -0.728 51.388 52.037 0.132 0.000 0.694 156 A CB 1.415 20.568 19.000 0.255 0.000 1.291 156 A HN 0.546 nan 8.150 nan 0.000 0.410 157 E N 1.505 121.748 120.200 0.071 0.000 2.316 157 E HA 0.205 4.596 4.350 0.069 0.000 0.275 157 E C 0.191 176.815 176.600 0.041 0.000 1.029 157 E CA -0.119 56.299 56.400 0.030 0.000 0.871 157 E CB 0.742 30.450 29.700 0.014 0.000 1.022 157 E HN 0.559 nan 8.360 nan 0.000 0.418 158 R N 0.000 120.507 120.500 0.012 0.000 2.786 158 R HA 0.000 4.381 4.340 0.069 0.000 0.208 158 R CA 0.000 56.105 56.100 0.008 0.000 0.921 158 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535