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 3d04_1_B 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 0.000 174.454 174.600 -0.243 0.000 1.055 10 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 10 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 11 Q N 0.666 120.209 119.800 -0.428 0.000 2.278 11 Q HA 0.541 4.891 4.340 0.016 0.000 0.257 11 Q C -1.826 173.696 176.000 -0.798 0.000 0.928 11 Q CA -0.089 55.420 55.803 -0.489 0.000 0.932 11 Q CB 1.028 29.533 28.738 -0.388 0.000 1.221 11 Q HN 0.424 nan 8.270 nan 0.000 0.434 12 F N 2.244 121.948 119.950 -0.410 0.000 2.520 12 F HA 0.478 5.012 4.527 0.011 0.000 0.322 12 F C -0.340 175.267 175.800 -0.322 0.000 1.103 12 F CA -0.636 57.197 58.000 -0.280 0.000 0.926 12 F CB 1.067 39.966 39.000 -0.169 0.000 1.154 12 F HN 0.417 nan 8.300 nan 0.000 0.453 13 F N 1.979 122.192 119.950 0.438 0.000 2.518 13 F HA 0.367 4.900 4.527 0.010 0.000 0.338 13 F C 1.357 177.224 175.800 0.112 0.000 1.065 13 F CA -0.724 57.386 58.000 0.183 0.000 1.012 13 F CB 0.535 39.606 39.000 0.117 0.000 1.297 13 F HN 0.371 nan 8.300 nan 0.000 0.489 14 I N 1.294 121.990 120.570 0.211 0.000 2.185 14 I HA -0.305 3.875 4.170 0.016 0.000 0.246 14 I C 1.894 178.070 176.117 0.097 0.000 1.088 14 I CA 1.850 63.212 61.300 0.103 0.000 1.347 14 I CB -0.511 37.529 38.000 0.068 0.000 1.041 14 I HN 0.650 nan 8.210 nan 0.000 0.415 15 E N -0.757 119.466 120.200 0.038 0.000 2.110 15 E HA -0.247 4.112 4.350 0.016 0.000 0.193 15 E C 2.056 178.684 176.600 0.047 0.000 0.988 15 E CA 1.992 58.373 56.400 -0.032 0.000 0.804 15 E CB -0.572 29.026 29.700 -0.170 0.000 0.745 15 E HN 0.691 nan 8.360 nan 0.000 0.458 16 H N 0.020 119.267 119.070 0.295 0.000 2.326 16 H HA 0.032 4.596 4.556 0.014 0.000 0.301 16 H C 2.036 177.665 175.328 0.502 0.000 1.081 16 H CA 1.246 57.567 56.048 0.454 0.000 1.334 16 H CB -0.112 29.862 29.762 0.355 0.000 1.385 16 H HN 0.049 nan 8.280 nan 0.000 0.504 17 I N 0.611 121.429 120.570 0.413 0.000 2.163 17 I HA -0.298 3.882 4.170 0.016 0.000 0.243 17 I C 1.944 178.211 176.117 0.249 0.000 1.085 17 I CA 1.295 62.769 61.300 0.288 0.000 1.347 17 I CB -0.352 37.679 38.000 0.051 0.000 1.044 17 I HN 0.214 nan 8.210 nan 0.000 0.408 18 L N 0.003 121.334 121.223 0.180 0.000 2.127 18 L HA -0.262 4.087 4.340 0.016 0.000 0.211 18 L C 2.532 179.465 176.870 0.105 0.000 1.089 18 L CA 1.442 56.357 54.840 0.124 0.000 0.757 18 L CB -0.530 41.584 42.059 0.092 0.000 0.899 18 L HN 0.353 nan 8.230 nan 0.000 0.434 19 Q N -0.894 118.999 119.800 0.156 0.000 2.311 19 Q HA -0.078 4.271 4.340 0.016 0.000 0.203 19 Q C 1.918 177.880 176.000 -0.062 0.000 0.954 19 Q CA 0.714 56.556 55.803 0.065 0.000 0.885 19 Q CB 0.349 29.165 28.738 0.131 0.000 0.963 19 Q HN 0.452 nan 8.270 nan 0.000 0.471 20 I N -0.125 120.448 120.570 0.004 0.000 2.685 20 I HA 0.032 4.212 4.170 0.016 0.000 0.251 20 I C 0.927 176.914 176.117 -0.217 0.000 1.102 20 I CA 0.661 61.830 61.300 -0.219 0.000 1.442 20 I CB -0.470 37.394 38.000 -0.225 0.000 1.194 20 I HN 0.083 nan 8.210 nan 0.000 0.448 21 L N 3.162 124.393 121.223 0.014 0.000 2.326 21 L HA 0.199 4.548 4.340 0.016 0.000 0.278 21 L C -1.218 175.705 176.870 0.090 0.000 1.092 21 L CA -1.212 53.685 54.840 0.094 0.000 0.810 21 L CB 0.664 42.840 42.059 0.194 0.000 1.153 21 L HN -0.018 nan 8.230 nan 0.000 0.439 22 P HA -0.041 nan 4.420 nan 0.000 0.236 22 P C 0.033 177.314 177.300 -0.032 0.000 1.177 22 P CA 0.442 63.518 63.100 -0.040 0.000 0.773 22 P CB 0.060 31.679 31.700 -0.134 0.000 0.878 23 H N 0.725 119.789 119.070 -0.009 0.000 2.928 23 H HA 0.242 4.810 4.556 0.020 0.000 0.338 23 H C 1.105 176.440 175.328 0.013 0.000 1.047 23 H CA 0.667 56.715 56.048 -0.001 0.000 1.435 23 H CB 0.262 30.023 29.762 -0.000 0.000 1.428 23 H HN -0.066 nan 8.280 nan 0.000 0.590 24 R N 1.193 121.762 120.500 0.115 0.000 2.922 24 R HA 0.213 4.563 4.340 0.016 0.000 0.256 24 R C -0.798 175.574 176.300 0.120 0.000 1.138 24 R CA -1.327 54.840 56.100 0.111 0.000 0.995 24 R CB 0.749 31.098 30.300 0.082 0.000 1.226 24 R HN 0.642 nan 8.270 nan 0.000 0.481 25 Y N 3.504 123.820 120.300 0.025 0.000 2.712 25 Y HA 0.047 4.597 4.550 0.000 0.000 0.333 25 Y C -1.140 174.762 175.900 0.004 0.000 1.225 25 Y CA -0.462 57.647 58.100 0.015 0.000 1.499 25 Y CB 0.546 39.012 38.460 0.010 0.000 1.288 25 Y HN 0.302 nan 8.280 nan 0.000 0.575 26 P HA 0.162 nan 4.420 nan 0.000 0.241 26 P C -0.422 176.652 177.300 -0.378 0.000 1.783 26 P CA 0.193 62.708 63.100 -0.975 0.000 1.052 26 P CB 0.348 31.375 31.700 -1.122 0.000 1.594 27 M N -0.415 119.088 119.600 -0.161 0.000 2.414 27 M HA 0.205 4.695 4.480 0.016 0.000 0.357 27 M C -0.061 176.266 176.300 0.044 0.000 1.059 27 M CA -0.547 54.726 55.300 -0.045 0.000 0.959 27 M CB 0.476 33.075 32.600 -0.003 0.000 1.522 27 M HN 0.006 nan 8.290 nan 0.000 0.551 28 L N 2.070 123.319 121.223 0.043 0.000 2.268 28 L HA 0.346 4.696 4.340 0.016 0.000 0.289 28 L C -0.096 176.782 176.870 0.012 0.000 1.064 28 L CA 0.449 55.312 54.840 0.039 0.000 0.824 28 L CB 0.110 42.218 42.059 0.082 0.000 1.202 28 L HN 0.233 nan 8.230 nan 0.000 0.433 29 L N 6.178 127.386 121.223 -0.025 0.000 3.062 29 L HA 0.385 4.734 4.340 0.016 0.000 0.255 29 L C -0.741 176.173 176.870 0.073 0.000 1.274 29 L CA -0.283 54.584 54.840 0.044 0.000 1.047 29 L CB 0.310 42.419 42.059 0.084 0.000 1.402 29 L HN 0.326 nan 8.230 nan 0.000 0.550 30 V N -1.435 118.482 119.914 0.005 0.000 2.577 30 V HA 0.300 4.429 4.120 0.016 0.000 0.303 30 V C -0.176 175.865 176.094 -0.088 0.000 1.042 30 V CA -0.517 61.783 62.300 -0.000 0.000 0.872 30 V CB 2.289 34.054 31.823 -0.095 0.000 0.998 30 V HN 0.067 nan 8.190 nan 0.000 0.423 31 D N 2.462 122.754 120.400 -0.181 0.000 2.324 31 D HA 0.174 4.824 4.640 0.016 0.000 0.212 31 D C 0.792 176.893 176.300 -0.331 0.000 0.984 31 D CA 0.605 54.469 54.000 -0.226 0.000 0.885 31 D CB 0.922 41.583 40.800 -0.232 0.000 0.996 31 D HN 0.462 nan 8.370 nan 0.000 0.505 32 R N -0.029 120.137 120.500 -0.556 0.000 2.594 32 R HA 0.422 4.772 4.340 0.016 0.000 0.265 32 R C -1.743 174.281 176.300 -0.461 0.000 1.070 32 R CA -0.519 55.252 56.100 -0.548 0.000 0.909 32 R CB 1.508 31.390 30.300 -0.697 0.000 1.243 32 R HN -0.188 nan 8.270 nan 0.000 0.455 33 I N 3.090 123.462 120.570 -0.329 0.000 2.330 33 I HA 0.190 4.369 4.170 0.016 0.000 0.289 33 I C 1.340 177.367 176.117 -0.151 0.000 1.001 33 I CA -0.243 60.937 61.300 -0.201 0.000 1.193 33 I CB 2.066 39.960 38.000 -0.176 0.000 1.345 33 I HN 0.790 nan 8.210 nan 0.000 0.461 34 T N 0.849 115.357 114.554 -0.077 0.000 3.051 34 T HA 0.222 4.581 4.350 0.016 0.000 0.255 34 T C 0.558 175.235 174.700 -0.037 0.000 1.085 34 T CA 0.211 62.276 62.100 -0.058 0.000 1.109 34 T CB 0.263 69.139 68.868 0.015 0.000 0.921 34 T HN 0.550 nan 8.240 nan 0.000 0.488 35 E N -0.221 119.977 120.200 -0.003 0.000 2.335 35 E HA 0.568 4.927 4.350 0.016 0.000 0.280 35 E C -2.428 174.220 176.600 0.081 0.000 0.918 35 E CA -0.840 55.576 56.400 0.028 0.000 0.765 35 E CB 2.349 32.061 29.700 0.019 0.000 1.218 35 E HN 0.151 nan 8.360 nan 0.000 0.425 36 L N 3.250 124.543 121.223 0.116 0.000 2.596 36 L HA 0.320 4.670 4.340 0.016 0.000 0.265 36 L C -1.729 175.221 176.870 0.133 0.000 0.962 36 L CA -0.013 54.926 54.840 0.166 0.000 0.891 36 L CB 1.767 44.010 42.059 0.307 0.000 1.248 36 L HN 0.496 nan 8.230 nan 0.000 0.410 37 Q N 3.853 123.720 119.800 0.111 0.000 2.348 37 Q HA 0.757 5.107 4.340 0.016 0.000 0.265 37 Q C -0.116 175.940 176.000 0.093 0.000 0.998 37 Q CA -0.741 55.117 55.803 0.092 0.000 0.831 37 Q CB 1.982 30.767 28.738 0.078 0.000 1.251 37 Q HN 0.824 nan 8.270 nan 0.000 0.456 38 A N 2.890 125.757 122.820 0.079 0.000 2.540 38 A HA 0.016 4.346 4.320 0.016 0.000 0.239 38 A C 0.430 178.062 177.584 0.079 0.000 1.061 38 A CA 0.224 52.298 52.037 0.061 0.000 0.758 38 A CB -0.125 18.894 19.000 0.032 0.000 0.991 38 A HN 1.008 nan 8.150 nan 0.000 0.502 39 N N -0.504 118.267 118.700 0.119 0.000 2.857 39 N HA -0.190 4.559 4.740 0.016 0.000 0.242 39 N C 0.894 176.495 175.510 0.151 0.000 0.983 39 N CA 2.127 55.275 53.050 0.163 0.000 0.934 39 N CB -0.446 38.087 38.487 0.076 0.000 1.115 39 N HN 0.762 nan 8.380 nan 0.000 0.593 40 Q N -0.710 119.171 119.800 0.135 0.000 2.579 40 Q HA 0.291 4.641 4.340 0.016 0.000 0.198 40 Q C 0.436 176.510 176.000 0.124 0.000 0.769 40 Q CA 1.004 56.876 55.803 0.114 0.000 0.861 40 Q CB 0.505 29.295 28.738 0.087 0.000 1.227 40 Q HN 0.626 nan 8.270 nan 0.000 0.615 41 K N -0.674 119.797 120.400 0.118 0.000 2.579 41 K HA 0.669 4.998 4.320 0.016 0.000 0.284 41 K C -1.418 175.250 176.600 0.114 0.000 0.990 41 K CA -0.685 55.673 56.287 0.119 0.000 0.880 41 K CB 1.876 34.442 32.500 0.110 0.000 1.488 41 K HN 0.096 nan 8.250 nan 0.000 0.425 42 I N 1.599 122.234 120.570 0.108 0.000 2.686 42 I HA 0.448 4.627 4.170 0.016 0.000 0.295 42 I C -1.713 174.423 176.117 0.033 0.000 1.114 42 I CA -1.088 60.263 61.300 0.086 0.000 1.038 42 I CB 2.287 40.349 38.000 0.103 0.000 1.238 42 I HN 0.509 nan 8.210 nan 0.000 0.420 43 V N 6.953 126.856 119.914 -0.020 0.000 2.444 43 V HA 0.900 5.030 4.120 0.016 0.000 0.294 43 V C -0.058 175.990 176.094 -0.076 0.000 1.022 43 V CA -0.273 61.938 62.300 -0.148 0.000 0.850 43 V CB 1.049 32.738 31.823 -0.223 0.000 0.992 43 V HN 0.847 nan 8.190 nan 0.000 0.426 44 A N 4.566 127.363 122.820 -0.039 0.000 2.569 44 A HA 1.056 5.385 4.320 0.016 0.000 0.290 44 A C -1.494 176.128 177.584 0.064 0.000 1.136 44 A CA -0.639 51.404 52.037 0.011 0.000 0.710 44 A CB 2.209 21.221 19.000 0.020 0.000 1.303 44 A HN 1.350 nan 8.150 nan 0.000 0.413 45 Y N -1.081 119.153 120.300 -0.111 0.000 2.625 45 Y HA 0.804 5.327 4.550 -0.045 0.000 0.338 45 Y C -0.916 174.886 175.900 -0.163 0.000 1.123 45 Y CA -1.040 56.897 58.100 -0.272 0.000 1.046 45 Y CB 1.564 39.878 38.460 -0.244 0.000 1.299 45 Y HN 0.674 nan 8.280 nan 0.000 0.464 46 K N 2.492 122.824 120.400 -0.114 0.000 2.426 46 K HA 0.394 4.723 4.320 0.016 0.000 0.254 46 K C -1.426 175.180 176.600 0.010 0.000 0.936 46 K CA -0.801 55.453 56.287 -0.055 0.000 0.801 46 K CB 1.097 33.584 32.500 -0.022 0.000 1.139 46 K HN 0.870 nan 8.250 nan 0.000 0.424 47 N N 3.573 122.323 118.700 0.083 0.000 2.513 47 N HA 0.164 4.914 4.740 0.016 0.000 0.268 47 N C -0.397 175.099 175.510 -0.023 0.000 1.180 47 N CA -0.005 53.084 53.050 0.065 0.000 0.948 47 N CB 0.537 39.093 38.487 0.116 0.000 1.083 47 N HN 0.429 nan 8.380 nan 0.000 0.455 48 I N 1.026 121.570 120.570 -0.044 0.000 2.354 48 I HA 0.283 4.463 4.170 0.016 0.000 0.292 48 I C 0.825 176.997 176.117 0.092 0.000 0.989 48 I CA -0.322 60.971 61.300 -0.012 0.000 1.188 48 I CB 0.868 38.818 38.000 -0.085 0.000 1.342 48 I HN 0.280 nan 8.210 nan 0.000 0.457 49 T N 4.228 118.900 114.554 0.196 0.000 2.906 49 T HA 0.366 4.726 4.350 0.016 0.000 0.295 49 T C 0.559 175.414 174.700 0.257 0.000 1.075 49 T CA -0.400 61.811 62.100 0.184 0.000 1.005 49 T CB 1.125 70.088 68.868 0.160 0.000 1.136 49 T HN 0.370 nan 8.240 nan 0.000 0.498 50 F N 3.068 123.028 119.950 0.017 0.000 2.269 50 F HA 0.127 4.658 4.527 0.006 0.000 0.301 50 F C 1.817 177.738 175.800 0.202 0.000 1.082 50 F CA 1.283 59.276 58.000 -0.012 0.000 1.360 50 F CB -0.009 38.953 39.000 -0.063 0.000 1.041 50 F HN 0.652 nan 8.300 nan 0.000 0.512 51 N N 1.223 120.051 118.700 0.214 0.000 2.581 51 N HA -0.051 4.699 4.740 0.016 0.000 0.230 51 N C -0.858 174.728 175.510 0.128 0.000 1.310 51 N CA 0.126 53.263 53.050 0.145 0.000 0.886 51 N CB -0.287 38.294 38.487 0.157 0.000 1.205 51 N HN 0.463 nan 8.380 nan 0.000 0.488 52 E N -0.229 120.056 120.200 0.142 0.000 2.210 52 E HA 0.026 4.386 4.350 0.016 0.000 0.266 52 E C -0.190 176.398 176.600 -0.019 0.000 0.883 52 E CA -0.639 55.822 56.400 0.102 0.000 0.761 52 E CB 1.768 31.532 29.700 0.106 0.000 1.156 52 E HN 0.085 nan 8.360 nan 0.000 0.412 53 D N 2.013 122.401 120.400 -0.021 0.000 2.158 53 D HA -0.174 4.476 4.640 0.016 0.000 0.197 53 D C 1.626 177.831 176.300 -0.157 0.000 0.995 53 D CA 1.304 55.269 54.000 -0.058 0.000 0.846 53 D CB 0.241 41.036 40.800 -0.008 0.000 0.941 53 D HN 0.321 nan 8.370 nan 0.000 0.456 54 V N -0.257 119.483 119.914 -0.290 0.000 2.370 54 V HA -0.290 3.840 4.120 0.016 0.000 0.252 54 V C 2.260 178.126 176.094 -0.380 0.000 1.068 54 V CA 1.686 63.726 62.300 -0.433 0.000 1.061 54 V CB -1.214 30.177 31.823 -0.720 0.000 0.656 54 V HN 0.190 nan 8.190 nan 0.000 0.455 55 F N 0.623 120.479 119.950 -0.157 0.000 2.604 55 F HA -0.014 4.484 4.527 -0.049 0.000 0.298 55 F C 2.391 178.101 175.800 -0.151 0.000 1.131 55 F CA 0.728 58.627 58.000 -0.168 0.000 1.457 55 F CB -0.513 38.315 39.000 -0.287 0.000 1.095 55 F HN 0.173 nan 8.300 nan 0.000 0.574 56 N N 0.296 118.989 118.700 -0.011 0.000 2.223 56 N HA -0.109 4.640 4.740 0.016 0.000 0.185 56 N C 1.983 177.509 175.510 0.028 0.000 1.016 56 N CA 1.486 54.540 53.050 0.008 0.000 0.863 56 N CB -0.379 38.100 38.487 -0.013 0.000 0.983 56 N HN 0.363 nan 8.380 nan 0.000 0.429 57 G N -2.285 106.507 108.800 -0.013 0.000 3.274 57 G HA2 -0.018 3.952 3.960 0.016 0.000 0.250 57 G HA3 -0.018 3.952 3.960 0.016 0.000 0.250 57 G C 0.021 174.856 174.900 -0.109 0.000 1.024 57 G CA -0.091 44.997 45.100 -0.020 0.000 0.840 57 G HN 0.278 nan 8.290 nan 0.000 0.522 58 H N -0.158 118.733 119.070 -0.299 0.000 2.429 58 H HA 0.461 5.028 4.556 0.018 0.000 0.231 58 H C -1.448 173.665 175.328 -0.358 0.000 1.416 58 H CA -0.440 55.135 56.048 -0.789 0.000 1.443 58 H CB -0.094 29.219 29.762 -0.747 0.000 1.591 58 H HN 0.048 nan 8.280 nan 0.000 0.507 59 F N 1.211 121.229 119.950 0.113 0.000 2.611 59 F HA 0.417 4.957 4.527 0.022 0.000 0.324 59 F C -2.019 173.828 175.800 0.078 0.000 1.061 59 F CA -2.599 55.406 58.000 0.007 0.000 0.954 59 F CB 1.134 40.078 39.000 -0.095 0.000 1.301 59 F HN 0.230 nan 8.300 nan 0.000 0.482 60 P HA 0.060 nan 4.420 nan 0.000 0.261 60 P C -0.256 177.145 177.300 0.169 0.000 1.183 60 P CA 0.689 63.897 63.100 0.180 0.000 0.761 60 P CB 0.207 31.986 31.700 0.131 0.000 0.785 61 N N 0.562 119.362 118.700 0.167 0.000 2.863 61 N HA -0.223 4.527 4.740 0.016 0.000 0.245 61 N C 0.031 175.613 175.510 0.121 0.000 1.001 61 N CA 1.285 54.408 53.050 0.122 0.000 0.901 61 N CB -1.055 37.477 38.487 0.074 0.000 1.124 61 N HN 0.562 nan 8.380 nan 0.000 0.582 62 K N 0.416 120.924 120.400 0.181 0.000 2.896 62 K HA 0.192 4.521 4.320 0.016 0.000 0.228 62 K C -2.980 173.784 176.600 0.273 0.000 1.151 62 K CA -1.074 55.324 56.287 0.185 0.000 1.035 62 K CB 1.579 34.164 32.500 0.141 0.000 1.263 62 K HN -0.209 nan 8.250 nan 0.000 0.574 63 P HA 0.180 nan 4.420 nan 0.000 0.275 63 P C -0.634 176.805 177.300 0.231 0.000 1.276 63 P CA 0.046 63.252 63.100 0.177 0.000 0.782 63 P CB 0.375 31.992 31.700 -0.138 0.000 0.851 64 I N 4.386 125.261 120.570 0.509 0.000 2.478 64 I HA 0.259 4.439 4.170 0.016 0.000 0.287 64 I C 0.136 176.634 176.117 0.636 0.000 1.042 64 I CA -1.153 60.460 61.300 0.521 0.000 1.067 64 I CB 1.607 39.879 38.000 0.453 0.000 1.233 64 I HN 0.139 nan 8.210 nan 0.000 0.431 65 F N 8.921 129.132 119.950 0.435 0.000 2.541 65 F HA 0.257 4.867 4.527 0.139 0.000 0.378 65 F C -1.905 173.833 175.800 -0.105 0.000 1.068 65 F CA -1.734 56.347 58.000 0.136 0.000 1.199 65 F CB 0.374 39.478 39.000 0.174 0.000 1.091 65 F HN 0.235 nan 8.300 nan 0.000 0.555 66 P HA 0.046 nan 4.420 nan 0.000 0.264 66 P C 0.666 177.657 177.300 -0.514 0.000 1.193 66 P CA 0.478 63.039 63.100 -0.898 0.000 0.763 66 P CB 0.784 31.811 31.700 -1.122 0.000 0.810 67 G N 2.708 111.238 108.800 -0.449 0.000 2.442 67 G HA2 -0.248 3.721 3.960 0.016 0.000 0.219 67 G HA3 -0.248 3.721 3.960 0.016 0.000 0.219 67 G C 1.316 176.158 174.900 -0.097 0.000 1.141 67 G CA 1.060 45.830 45.100 -0.551 0.000 0.763 67 G HN 0.499 nan 8.290 nan 0.000 0.554 68 V N -1.071 118.752 119.914 -0.152 0.000 2.626 68 V HA 0.055 4.185 4.120 0.016 0.000 0.252 68 V C 2.558 178.610 176.094 -0.069 0.000 1.067 68 V CA 1.321 63.605 62.300 -0.026 0.000 1.081 68 V CB -0.421 31.356 31.823 -0.075 0.000 0.686 68 V HN 0.330 nan 8.190 nan 0.000 0.468 69 L N -0.600 120.504 121.223 -0.199 0.000 2.270 69 L HA 0.087 4.436 4.340 0.016 0.000 0.210 69 L C 2.578 179.533 176.870 0.141 0.000 1.104 69 L CA 1.087 55.821 54.840 -0.176 0.000 0.804 69 L CB -0.365 41.347 42.059 -0.578 0.000 0.937 69 L HN 0.270 nan 8.230 nan 0.000 0.450 70 I N -0.606 120.123 120.570 0.265 0.000 2.142 70 I HA -0.265 3.914 4.170 0.016 0.000 0.240 70 I C 2.497 178.753 176.117 0.233 0.000 1.078 70 I CA 1.160 62.712 61.300 0.420 0.000 1.343 70 I CB -0.398 37.879 38.000 0.462 0.000 1.046 70 I HN 0.006 nan 8.210 nan 0.000 0.405 71 V N 0.874 120.889 119.914 0.167 0.000 2.287 71 V HA -0.299 3.830 4.120 0.016 0.000 0.248 71 V C 2.568 178.589 176.094 -0.122 0.000 1.053 71 V CA 2.255 64.572 62.300 0.029 0.000 1.027 71 V CB -0.721 31.136 31.823 0.056 0.000 0.646 71 V HN 0.438 nan 8.190 nan 0.000 0.447 72 E N 1.148 121.285 120.200 -0.104 0.000 2.085 72 E HA -0.174 4.185 4.350 0.016 0.000 0.194 72 E C 2.194 178.634 176.600 -0.265 0.000 0.994 72 E CA 1.860 58.156 56.400 -0.174 0.000 0.801 72 E CB -0.923 28.714 29.700 -0.106 0.000 0.743 72 E HN 0.486 nan 8.360 nan 0.000 0.453 73 G N -0.044 108.604 108.800 -0.253 0.000 2.408 73 G HA2 -0.237 3.732 3.960 0.016 0.000 0.217 73 G HA3 -0.237 3.732 3.960 0.016 0.000 0.217 73 G C 1.627 175.866 174.900 -1.102 0.000 1.150 73 G CA 1.013 45.752 45.100 -0.601 0.000 0.776 73 G HN 0.267 nan 8.290 nan 0.000 0.542 74 M N 0.741 119.882 119.600 -0.765 0.000 2.132 74 M HA 0.039 4.529 4.480 0.016 0.000 0.263 74 M C 3.068 179.155 176.300 -0.356 0.000 1.065 74 M CA 1.310 56.317 55.300 -0.488 0.000 1.122 74 M CB -0.230 32.271 32.600 -0.165 0.000 1.365 74 M HN 0.302 nan 8.290 nan 0.000 0.411 75 A N 0.236 122.784 122.820 -0.454 0.000 1.877 75 A HA -0.226 4.103 4.320 0.016 0.000 0.216 75 A C 2.003 179.420 177.584 -0.279 0.000 1.186 75 A CA 1.685 53.300 52.037 -0.704 0.000 0.620 75 A CB -0.798 17.488 19.000 -1.188 0.000 0.822 75 A HN 0.559 nan 8.150 nan 0.000 0.443 76 Q N -0.377 119.246 119.800 -0.295 0.000 2.124 76 Q HA -0.130 4.220 4.340 0.016 0.000 0.202 76 Q C 2.483 178.427 176.000 -0.094 0.000 0.977 76 Q CA 1.710 57.386 55.803 -0.211 0.000 0.850 76 Q CB -0.219 28.294 28.738 -0.375 0.000 0.901 76 Q HN 0.657 nan 8.270 nan 0.000 0.429 77 S N 0.252 115.842 115.700 -0.184 0.000 2.356 77 S HA -0.127 4.352 4.470 0.016 0.000 0.223 77 S C 1.954 176.599 174.600 0.076 0.000 1.032 77 S CA 1.176 59.331 58.200 -0.075 0.000 1.005 77 S CB -0.598 62.524 63.200 -0.130 0.000 0.867 77 S HN 0.642 nan 8.310 nan 0.000 0.449 78 G N 1.032 109.887 108.800 0.091 0.000 2.422 78 G HA2 -0.063 3.907 3.960 0.016 0.000 0.218 78 G HA3 -0.063 3.907 3.960 0.016 0.000 0.218 78 G C 1.419 176.450 174.900 0.218 0.000 1.146 78 G CA 0.964 46.183 45.100 0.197 0.000 0.769 78 G HN 0.563 nan 8.290 nan 0.000 0.547 79 G N 0.178 109.148 108.800 0.285 0.000 2.408 79 G HA2 -0.161 3.809 3.960 0.016 0.000 0.217 79 G HA3 -0.161 3.809 3.960 0.016 0.000 0.217 79 G C 1.595 176.560 174.900 0.107 0.000 1.150 79 G CA 0.725 45.934 45.100 0.182 0.000 0.776 79 G HN 0.366 nan 8.290 nan 0.000 0.542 80 F N 0.563 120.513 119.950 0.000 0.000 2.134 80 F HA -0.013 4.530 4.527 0.028 0.000 0.299 80 F C 2.338 178.118 175.800 -0.033 0.000 1.097 80 F CA 1.153 59.139 58.000 -0.024 0.000 1.264 80 F CB -0.078 38.878 39.000 -0.073 0.000 1.001 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 L N 0.892 122.235 121.223 0.199 0.000 1.989 81 L HA -0.142 4.208 4.340 0.016 0.000 0.211 81 L C 2.467 179.230 176.870 -0.179 0.000 1.071 81 L CA 2.301 57.184 54.840 0.073 0.000 0.749 81 L CB -1.535 40.591 42.059 0.112 0.000 0.890 81 L HN 0.139 nan 8.230 nan 0.000 0.431 82 A N -1.116 121.510 122.820 -0.324 0.000 1.883 82 A HA -0.274 4.055 4.320 0.016 0.000 0.217 82 A C 2.312 179.425 177.584 -0.784 0.000 1.186 82 A CA 1.999 53.467 52.037 -0.948 0.000 0.624 82 A CB -1.247 17.183 19.000 -0.949 0.000 0.822 82 A HN 0.585 nan 8.150 nan 0.000 0.444 83 F N 1.820 121.486 119.950 -0.474 0.000 2.075 83 F HA -0.188 4.349 4.527 0.017 0.000 0.297 83 F C 2.759 178.419 175.800 -0.234 0.000 1.113 83 F CA 2.577 60.426 58.000 -0.251 0.000 1.218 83 F CB -0.598 38.282 39.000 -0.200 0.000 0.984 83 F HN 0.326 nan 8.300 nan 0.000 0.472 84 T N -2.706 111.690 114.554 -0.263 0.000 2.915 84 T HA -0.113 4.247 4.350 0.016 0.000 0.269 84 T C 2.116 176.663 174.700 -0.255 0.000 1.071 84 T CA 1.250 63.193 62.100 -0.263 0.000 1.132 84 T CB -0.775 67.940 68.868 -0.254 0.000 0.878 84 T HN 0.241 nan 8.240 nan 0.000 0.479 85 S N 1.558 117.073 115.700 -0.309 0.000 2.370 85 S HA 0.073 4.553 4.470 0.016 0.000 0.226 85 S C 1.863 176.258 174.600 -0.342 0.000 1.033 85 S CA 1.183 59.227 58.200 -0.260 0.000 1.011 85 S CB -0.412 62.626 63.200 -0.269 0.000 0.852 85 S HN 0.459 nan 8.310 nan 0.000 0.457 86 L N -1.365 119.494 121.223 -0.607 0.000 2.168 86 L HA 0.118 4.468 4.340 0.016 0.000 0.203 86 L C 1.787 178.127 176.870 -0.882 0.000 1.078 86 L CA 0.640 54.959 54.840 -0.868 0.000 0.780 86 L CB -0.093 41.079 42.059 -1.477 0.000 0.939 86 L HN 0.412 nan 8.230 nan 0.000 0.451 87 W N -0.231 120.746 121.300 -0.537 0.000 2.725 87 W HA 0.423 5.091 4.660 0.014 0.000 0.336 87 W C 1.093 177.408 176.519 -0.339 0.000 1.012 87 W CA 0.557 57.604 57.345 -0.498 0.000 1.566 87 W CB -0.268 28.718 29.460 -0.790 0.000 1.068 87 W HN 0.193 nan 8.180 nan 0.000 0.546 88 G N 2.067 110.794 108.800 -0.121 0.000 2.601 88 G HA2 -0.347 3.622 3.960 0.016 0.000 0.252 88 G HA3 -0.347 3.622 3.960 0.016 0.000 0.252 88 G C -0.776 174.200 174.900 0.126 0.000 1.294 88 G CA -0.230 44.888 45.100 0.031 0.000 0.912 88 G HN 0.085 nan 8.290 nan 0.000 0.574 89 F N 2.912 122.925 119.950 0.104 0.000 2.619 89 F HA 0.496 5.032 4.527 0.014 0.000 0.350 89 F C 0.310 176.206 175.800 0.161 0.000 1.259 89 F CA -0.287 57.805 58.000 0.153 0.000 1.204 89 F CB 0.219 39.387 39.000 0.281 0.000 1.556 89 F HN 0.345 nan 8.300 nan 0.000 0.650 90 D N 7.367 127.683 120.400 -0.139 0.000 2.408 90 D HA 0.266 4.916 4.640 0.016 0.000 0.261 90 D C -2.118 174.066 176.300 -0.193 0.000 1.190 90 D CA -1.999 51.925 54.000 -0.128 0.000 0.910 90 D CB 1.789 42.598 40.800 0.015 0.000 1.097 90 D HN 0.180 nan 8.370 nan 0.000 0.522 91 P HA -0.094 nan 4.420 nan 0.000 0.216 91 P C 1.038 178.226 177.300 -0.186 0.000 1.150 91 P CA 0.992 63.909 63.100 -0.305 0.000 0.837 91 P CB 0.658 32.194 31.700 -0.273 0.000 0.786 92 E N -0.778 119.340 120.200 -0.137 0.000 2.051 92 E HA -0.139 4.220 4.350 0.016 0.000 0.192 92 E C 1.937 178.460 176.600 -0.130 0.000 0.991 92 E CA 0.918 57.252 56.400 -0.110 0.000 0.799 92 E CB -0.440 29.213 29.700 -0.078 0.000 0.748 92 E HN 0.126 nan 8.360 nan 0.000 0.449 93 I N 1.027 121.519 120.570 -0.130 0.000 2.315 93 I HA -0.208 3.972 4.170 0.016 0.000 0.248 93 I C 2.463 178.475 176.117 -0.174 0.000 1.117 93 I CA 0.976 62.154 61.300 -0.204 0.000 1.404 93 I CB -1.355 36.435 38.000 -0.351 0.000 1.071 93 I HN 0.048 nan 8.210 nan 0.000 0.419 94 A N 1.253 123.989 122.820 -0.140 0.000 1.917 94 A HA -0.244 4.085 4.320 0.016 0.000 0.219 94 A C 2.294 179.665 177.584 -0.355 0.000 1.182 94 A CA 1.778 53.516 52.037 -0.500 0.000 0.633 94 A CB -0.578 18.030 19.000 -0.652 0.000 0.819 94 A HN 0.390 nan 8.150 nan 0.000 0.448 95 K N -0.617 119.642 120.400 -0.236 0.000 2.362 95 K HA -0.076 4.254 4.320 0.016 0.000 0.200 95 K C 1.781 178.289 176.600 -0.155 0.000 1.046 95 K CA 1.508 57.690 56.287 -0.174 0.000 0.952 95 K CB -0.212 32.210 32.500 -0.130 0.000 0.753 95 K HN 0.739 nan 8.250 nan 0.000 0.466 96 T N -1.779 112.670 114.554 -0.175 0.000 3.060 96 T HA 0.133 4.493 4.350 0.016 0.000 0.249 96 T C 0.478 175.083 174.700 -0.159 0.000 1.079 96 T CA -0.189 61.818 62.100 -0.154 0.000 1.013 96 T CB 0.288 69.058 68.868 -0.164 0.000 0.975 96 T HN -0.206 nan 8.240 nan 0.000 0.518 97 K N 0.834 121.122 120.400 -0.187 0.000 2.328 97 K HA 0.691 5.020 4.320 0.016 0.000 0.246 97 K C -1.384 175.152 176.600 -0.108 0.000 0.955 97 K CA -0.960 55.239 56.287 -0.147 0.000 0.817 97 K CB 2.497 34.891 32.500 -0.178 0.000 1.208 97 K HN 0.201 nan 8.250 nan 0.000 0.432 98 I N 0.858 121.408 120.570 -0.033 0.000 2.582 98 I HA 0.242 4.421 4.170 0.016 0.000 0.292 98 I C -1.382 174.751 176.117 0.026 0.000 1.066 98 I CA -0.874 60.426 61.300 -0.000 0.000 1.053 98 I CB 2.070 40.093 38.000 0.038 0.000 1.241 98 I HN 0.255 nan 8.210 nan 0.000 0.421 99 V N 8.970 128.895 119.914 0.019 0.000 2.304 99 V HA 0.334 4.464 4.120 0.016 0.000 0.269 99 V C -0.744 175.367 176.094 0.029 0.000 1.036 99 V CA -0.513 61.756 62.300 -0.051 0.000 0.840 99 V CB 0.030 31.827 31.823 -0.044 0.000 1.036 99 V HN 0.618 nan 8.190 nan 0.000 0.466 100 Y N 2.809 123.075 120.300 -0.056 0.000 2.457 100 Y HA 0.825 5.383 4.550 0.014 0.000 0.333 100 Y C -1.008 174.835 175.900 -0.096 0.000 1.119 100 Y CA -2.340 55.770 58.100 0.016 0.000 1.143 100 Y CB 0.996 39.477 38.460 0.034 0.000 1.230 100 Y HN 0.362 nan 8.280 nan 0.000 0.469 101 F N 3.707 123.815 119.950 0.263 0.000 2.405 101 F HA 0.392 4.932 4.527 0.021 0.000 0.355 101 F C 1.024 176.955 175.800 0.218 0.000 1.121 101 F CA -0.391 57.707 58.000 0.163 0.000 1.112 101 F CB 1.656 40.722 39.000 0.110 0.000 1.126 101 F HN 0.661 nan 8.300 nan 0.000 0.481 102 M N 0.817 120.564 119.600 0.246 0.000 2.276 102 M HA 0.044 4.534 4.480 0.016 0.000 0.262 102 M C 0.600 177.015 176.300 0.191 0.000 1.098 102 M CA 0.924 56.356 55.300 0.221 0.000 1.167 102 M CB 0.060 32.738 32.600 0.130 0.000 1.337 102 M HN 0.633 nan 8.290 nan 0.000 0.446 103 T N -1.279 113.391 114.554 0.193 0.000 2.906 103 T HA 0.757 5.117 4.350 0.016 0.000 0.295 103 T C -0.693 174.113 174.700 0.176 0.000 1.075 103 T CA -0.857 61.335 62.100 0.154 0.000 1.005 103 T CB 2.311 71.244 68.868 0.109 0.000 1.136 103 T HN 0.088 nan 8.240 nan 0.000 0.498 104 I N 1.144 121.783 120.570 0.115 0.000 2.607 104 I HA 0.612 4.792 4.170 0.016 0.000 0.290 104 I C -1.321 174.828 176.117 0.052 0.000 1.129 104 I CA -0.598 60.751 61.300 0.080 0.000 1.042 104 I CB 2.318 40.346 38.000 0.047 0.000 1.242 104 I HN 0.703 nan 8.210 nan 0.000 0.421 105 D N 4.664 125.087 120.400 0.037 0.000 2.583 105 D HA 0.410 5.060 4.640 0.016 0.000 0.248 105 D C -0.853 175.445 176.300 -0.003 0.000 1.209 105 D CA -0.278 53.734 54.000 0.021 0.000 0.848 105 D CB 1.574 42.392 40.800 0.031 0.000 1.431 105 D HN 0.318 nan 8.370 nan 0.000 0.436 106 K N -0.076 120.316 120.400 -0.013 0.000 3.096 106 K HA -0.082 4.247 4.320 0.016 0.000 0.266 106 K C -0.679 175.874 176.600 -0.077 0.000 1.043 106 K CA 0.278 56.546 56.287 -0.032 0.000 0.758 106 K CB -2.504 29.986 32.500 -0.016 0.000 1.260 106 K HN 0.226 nan 8.250 nan 0.000 0.481 107 V N 1.028 120.875 119.914 -0.113 0.000 2.488 107 V HA 0.193 4.323 4.120 0.016 0.000 0.277 107 V C 0.717 176.614 176.094 -0.328 0.000 1.046 107 V CA 0.050 62.198 62.300 -0.253 0.000 0.986 107 V CB 1.014 32.675 31.823 -0.270 0.000 0.989 107 V HN 0.172 nan 8.190 nan 0.000 0.475 108 K N 4.845 124.992 120.400 -0.423 0.000 2.443 108 K HA 0.600 4.930 4.320 0.016 0.000 0.252 108 K C -1.459 174.878 176.600 -0.438 0.000 0.933 108 K CA -0.350 55.743 56.287 -0.323 0.000 0.792 108 K CB 2.206 34.632 32.500 -0.124 0.000 1.185 108 K HN 0.452 nan 8.250 nan 0.000 0.425 109 F N 2.094 122.077 119.950 0.055 0.000 2.427 109 F HA 0.436 4.971 4.527 0.013 0.000 0.346 109 F C 1.347 177.183 175.800 0.060 0.000 1.120 109 F CA -0.616 57.424 58.000 0.066 0.000 1.033 109 F CB 1.566 40.612 39.000 0.077 0.000 1.126 109 F HN 0.397 nan 8.300 nan 0.000 0.462 110 R N 2.222 122.857 120.500 0.224 0.000 2.194 110 R HA 0.431 4.780 4.340 0.016 0.000 0.194 110 R C -0.292 176.087 176.300 0.133 0.000 0.985 110 R CA 0.323 56.507 56.100 0.140 0.000 1.104 110 R CB 0.746 31.099 30.300 0.088 0.000 1.092 110 R HN 0.461 nan 8.270 nan 0.000 0.555 111 I N 2.917 123.577 120.570 0.149 0.000 2.533 111 I HA 0.312 4.492 4.170 0.016 0.000 0.290 111 I C -2.449 173.755 176.117 0.145 0.000 1.056 111 I CA -2.654 58.719 61.300 0.122 0.000 1.057 111 I CB 2.426 40.480 38.000 0.090 0.000 1.240 111 I HN -0.150 nan 8.210 nan 0.000 0.423 112 P HA 0.118 nan 4.420 nan 0.000 0.268 112 P C -0.596 176.795 177.300 0.152 0.000 1.204 112 P CA -0.099 63.089 63.100 0.147 0.000 0.768 112 P CB 1.031 32.812 31.700 0.135 0.000 0.842 113 V N 3.819 123.853 119.914 0.199 0.000 2.439 113 V HA 0.459 4.589 4.120 0.016 0.000 0.282 113 V C 0.895 177.132 176.094 0.238 0.000 1.039 113 V CA 0.015 62.431 62.300 0.193 0.000 0.913 113 V CB 1.222 33.173 31.823 0.215 0.000 0.983 113 V HN 0.855 nan 8.190 nan 0.000 0.460 114 T N 3.215 117.855 114.554 0.144 0.000 2.901 114 T HA 0.618 4.978 4.350 0.016 0.000 0.293 114 T C -3.125 171.587 174.700 0.020 0.000 1.084 114 T CA -2.602 59.554 62.100 0.094 0.000 1.008 114 T CB 2.110 71.006 68.868 0.047 0.000 1.170 114 T HN 0.330 nan 8.240 nan 0.000 0.509 115 P HA 0.281 nan 4.420 nan 0.000 0.261 115 P C 1.118 178.407 177.300 -0.018 0.000 1.173 115 P CA 1.632 64.690 63.100 -0.069 0.000 0.760 115 P CB 0.094 31.721 31.700 -0.123 0.000 0.783 116 G N 2.014 110.816 108.800 0.003 0.000 2.238 116 G HA2 -0.160 3.810 3.960 0.016 0.000 0.217 116 G HA3 -0.160 3.810 3.960 0.016 0.000 0.217 116 G C -0.185 174.706 174.900 -0.016 0.000 0.996 116 G CA -0.425 44.673 45.100 -0.004 0.000 0.632 116 G HN 0.496 nan 8.290 nan 0.000 0.503 117 D N 0.536 120.924 120.400 -0.020 0.000 2.304 117 D HA 0.448 5.097 4.640 0.016 0.000 0.250 117 D C 0.671 176.932 176.300 -0.066 0.000 1.107 117 D CA -0.174 53.802 54.000 -0.039 0.000 0.885 117 D CB 1.133 41.915 40.800 -0.030 0.000 1.192 117 D HN 0.443 nan 8.370 nan 0.000 0.436 118 R N 2.623 123.068 120.500 -0.092 0.000 2.205 118 R HA 0.248 4.597 4.340 0.016 0.000 0.342 118 R C -0.841 175.371 176.300 -0.146 0.000 1.058 118 R CA -0.722 55.300 56.100 -0.130 0.000 0.904 118 R CB 0.068 30.225 30.300 -0.238 0.000 1.089 118 R HN 0.215 nan 8.270 nan 0.000 0.471 119 L N 4.166 125.285 121.223 -0.173 0.000 2.295 119 L HA 0.258 4.608 4.340 0.016 0.000 0.288 119 L C -0.448 176.157 176.870 -0.442 0.000 1.079 119 L CA 0.399 55.075 54.840 -0.274 0.000 0.830 119 L CB 0.906 42.759 42.059 -0.344 0.000 1.200 119 L HN 0.648 nan 8.230 nan 0.000 0.438 120 E N 4.196 124.221 120.200 -0.292 0.000 2.197 120 E HA 0.252 4.611 4.350 0.016 0.000 0.281 120 E C -1.513 174.975 176.600 -0.186 0.000 0.995 120 E CA -0.626 55.635 56.400 -0.231 0.000 0.808 120 E CB 0.726 30.412 29.700 -0.024 0.000 1.093 120 E HN 0.581 nan 8.360 nan 0.000 0.394 121 Y N 2.999 123.310 120.300 0.020 0.000 2.331 121 Y HA 0.270 4.833 4.550 0.022 0.000 0.338 121 Y C 0.021 175.867 175.900 -0.089 0.000 0.976 121 Y CA -0.893 57.226 58.100 0.032 0.000 1.137 121 Y CB 1.087 39.548 38.460 0.002 0.000 1.172 121 Y HN 0.402 nan 8.280 nan 0.000 0.478 122 H N 5.228 124.409 119.070 0.185 0.000 2.685 122 H HA 0.353 4.917 4.556 0.015 0.000 0.307 122 H C -1.028 174.370 175.328 0.116 0.000 1.017 122 H CA -0.628 55.495 56.048 0.124 0.000 1.237 122 H CB 1.317 31.130 29.762 0.084 0.000 1.409 122 H HN 0.403 nan 8.280 nan 0.000 0.488 123 L N 3.464 124.798 121.223 0.186 0.000 2.365 123 L HA 0.304 4.654 4.340 0.016 0.000 0.273 123 L C 0.408 177.365 176.870 0.146 0.000 1.000 123 L CA -0.604 54.329 54.840 0.154 0.000 0.819 123 L CB 2.228 44.368 42.059 0.134 0.000 1.284 123 L HN 0.736 nan 8.230 nan 0.000 0.418 124 E N 1.677 121.960 120.200 0.137 0.000 2.244 124 E HA 0.575 4.934 4.350 0.016 0.000 0.266 124 E C -1.186 175.500 176.600 0.144 0.000 0.914 124 E CA -0.897 55.582 56.400 0.131 0.000 0.794 124 E CB 2.346 32.110 29.700 0.107 0.000 1.210 124 E HN 0.184 nan 8.360 nan 0.000 0.414 125 V N 3.972 123.981 119.914 0.158 0.000 2.439 125 V HA -0.006 4.123 4.120 0.016 0.000 0.271 125 V C 1.217 177.375 176.094 0.107 0.000 1.040 125 V CA 0.054 62.459 62.300 0.176 0.000 1.002 125 V CB 0.099 32.054 31.823 0.220 0.000 1.000 125 V HN 0.734 nan 8.190 nan 0.000 0.477 126 L N 4.281 125.558 121.223 0.089 0.000 2.068 126 L HA 0.134 4.483 4.340 0.016 0.000 0.204 126 L C 1.046 177.917 176.870 0.000 0.000 1.076 126 L CA 1.159 56.026 54.840 0.045 0.000 0.753 126 L CB -0.160 41.927 42.059 0.046 0.000 0.910 126 L HN 0.760 nan 8.230 nan 0.000 0.439 127 K N -0.394 119.993 120.400 -0.022 0.000 2.575 127 K HA 0.469 4.799 4.320 0.016 0.000 0.279 127 K C -1.505 174.982 176.600 -0.189 0.000 0.969 127 K CA -0.861 55.352 56.287 -0.123 0.000 0.868 127 K CB 2.052 34.471 32.500 -0.135 0.000 1.457 127 K HN 0.116 nan 8.250 nan 0.000 0.426 128 H N -0.741 118.053 119.070 -0.460 0.000 2.974 128 H HA 0.579 5.145 4.556 0.017 0.000 0.366 128 H C -1.837 173.172 175.328 -0.532 0.000 1.155 128 H CA -0.913 54.682 56.048 -0.755 0.000 1.186 128 H CB 2.397 31.083 29.762 -1.793 0.000 1.799 128 H HN 0.705 nan 8.280 nan 0.000 0.541 129 K N 3.215 123.391 120.400 -0.373 0.000 2.637 129 K HA 0.434 4.763 4.320 0.016 0.000 0.248 129 K C 0.533 177.073 176.600 -0.100 0.000 0.971 129 K CA 0.208 56.352 56.287 -0.239 0.000 0.858 129 K CB 1.311 33.702 32.500 -0.182 0.000 1.170 129 K HN 1.118 nan 8.250 nan 0.000 0.443 130 G N 3.734 112.513 108.800 -0.035 0.000 2.602 130 G HA2 -0.333 3.637 3.960 0.016 0.000 0.310 130 G HA3 -0.333 3.637 3.960 0.016 0.000 0.310 130 G C 0.513 175.511 174.900 0.162 0.000 1.183 130 G CA 0.599 45.728 45.100 0.048 0.000 0.979 130 G HN 0.535 nan 8.290 nan 0.000 0.545 131 M N 0.798 120.491 119.600 0.155 0.000 2.371 131 M HA 0.370 4.860 4.480 0.016 0.000 0.246 131 M C 0.697 177.155 176.300 0.263 0.000 1.103 131 M CA 0.306 55.742 55.300 0.228 0.000 1.010 131 M CB 0.036 32.709 32.600 0.122 0.000 1.457 131 M HN 0.309 nan 8.290 nan 0.000 0.486 132 I N 0.080 120.755 120.570 0.176 0.000 2.304 132 I HA 0.164 4.343 4.170 0.016 0.000 0.291 132 I C -1.149 175.042 176.117 0.124 0.000 1.018 132 I CA -0.183 61.181 61.300 0.108 0.000 1.260 132 I CB 0.103 38.108 38.000 0.008 0.000 1.390 132 I HN 0.175 nan 8.210 nan 0.000 0.475 133 W N 5.152 126.410 121.300 -0.070 0.000 2.600 133 W HA 0.482 5.153 4.660 0.017 0.000 0.325 133 W C -0.294 176.215 176.519 -0.016 0.000 1.034 133 W CA -0.471 56.861 57.345 -0.022 0.000 1.226 133 W CB 1.283 30.707 29.460 -0.061 0.000 1.379 133 W HN 0.373 nan 8.180 nan 0.000 0.466 134 Q N 3.018 122.917 119.800 0.164 0.000 2.368 134 Q HA 0.505 4.854 4.340 0.016 0.000 0.263 134 Q C -0.160 175.944 176.000 0.173 0.000 1.009 134 Q CA -0.792 55.094 55.803 0.139 0.000 0.818 134 Q CB 1.861 30.639 28.738 0.066 0.000 1.239 134 Q HN 0.418 nan 8.270 nan 0.000 0.464 135 V N -0.781 119.261 119.914 0.212 0.000 2.881 135 V HA 1.045 5.175 4.120 0.016 0.000 0.316 135 V C 0.072 176.258 176.094 0.153 0.000 1.070 135 V CA -0.585 61.835 62.300 0.201 0.000 0.976 135 V CB 1.770 33.738 31.823 0.242 0.000 1.038 135 V HN 0.723 nan 8.190 nan 0.000 0.446 136 G N -0.562 108.314 108.800 0.126 0.000 2.673 136 G HA2 0.876 4.845 3.960 0.016 0.000 0.292 136 G HA3 0.876 4.845 3.960 0.016 0.000 0.292 136 G C -0.450 174.507 174.900 0.095 0.000 1.450 136 G CA 0.162 45.319 45.100 0.095 0.000 0.837 136 G HN 1.820 nan 8.290 nan 0.000 0.505 137 G N -1.026 107.823 108.800 0.081 0.000 2.513 137 G HA2 0.726 4.695 3.960 0.016 0.000 0.182 137 G HA3 0.726 4.695 3.960 0.016 0.000 0.182 137 G C -0.370 174.581 174.900 0.085 0.000 1.190 137 G CA 1.146 46.303 45.100 0.094 0.000 0.987 137 G HN 1.978 nan 8.290 nan 0.000 0.479 138 T N -2.183 112.446 114.554 0.125 0.000 2.883 138 T HA 0.873 5.232 4.350 0.016 0.000 0.296 138 T C -0.335 174.488 174.700 0.204 0.000 1.117 138 T CA 0.303 62.469 62.100 0.111 0.000 1.006 138 T CB 1.744 70.635 68.868 0.038 0.000 1.191 138 T HN 2.125 nan 8.240 nan 0.000 0.508 139 A N 1.197 124.127 122.820 0.184 0.000 2.317 139 A HA 0.757 5.086 4.320 0.016 0.000 0.327 139 A C -0.433 177.226 177.584 0.126 0.000 1.178 139 A CA -0.770 51.394 52.037 0.212 0.000 0.817 139 A CB 0.943 20.091 19.000 0.248 0.000 1.189 139 A HN 0.816 nan 8.150 nan 0.000 0.489 140 Q N 0.609 120.472 119.800 0.106 0.000 2.372 140 Q HA 0.608 4.957 4.340 0.016 0.000 0.273 140 Q C -1.583 174.426 176.000 0.016 0.000 1.078 140 Q CA -0.785 55.048 55.803 0.049 0.000 0.806 140 Q CB 2.879 31.626 28.738 0.016 0.000 1.332 140 Q HN 0.482 nan 8.270 nan 0.000 0.435 141 V N 2.339 122.255 119.914 0.004 0.000 2.483 141 V HA 0.193 4.323 4.120 0.016 0.000 0.297 141 V C -0.603 175.480 176.094 -0.018 0.000 1.027 141 V CA -0.673 61.617 62.300 -0.018 0.000 0.855 141 V CB 1.757 33.575 31.823 -0.009 0.000 0.995 141 V HN 0.881 nan 8.190 nan 0.000 0.424 142 D N 4.285 124.666 120.400 -0.032 0.000 2.689 142 D HA -0.204 4.446 4.640 0.016 0.000 0.237 142 D C 1.332 177.619 176.300 -0.022 0.000 1.148 142 D CA 1.585 55.567 54.000 -0.030 0.000 0.656 142 D CB -0.954 39.831 40.800 -0.025 0.000 1.050 142 D HN 1.452 nan 8.370 nan 0.000 0.426 143 G N -0.622 108.165 108.800 -0.021 0.000 2.212 143 G HA2 -0.375 3.594 3.960 0.016 0.000 0.266 143 G HA3 -0.375 3.594 3.960 0.016 0.000 0.266 143 G C 0.334 175.212 174.900 -0.036 0.000 0.978 143 G CA 0.923 46.005 45.100 -0.029 0.000 0.632 143 G HN 0.505 nan 8.290 nan 0.000 0.537 144 K N 0.258 120.645 120.400 -0.021 0.000 2.130 144 K HA 0.596 4.926 4.320 0.016 0.000 0.268 144 K C 0.149 176.745 176.600 -0.008 0.000 0.983 144 K CA -0.870 55.409 56.287 -0.013 0.000 0.893 144 K CB 2.648 35.149 32.500 0.002 0.000 1.066 144 K HN -0.001 nan 8.250 nan 0.000 0.450 145 V N 3.705 123.615 119.914 -0.007 0.000 2.439 145 V HA -0.045 4.085 4.120 0.016 0.000 0.271 145 V C 1.245 177.365 176.094 0.043 0.000 1.040 145 V CA 0.054 62.359 62.300 0.008 0.000 1.002 145 V CB 0.749 32.570 31.823 -0.003 0.000 1.000 145 V HN 0.766 nan 8.190 nan 0.000 0.477 146 V N 2.456 122.414 119.914 0.072 0.000 3.307 146 V HA 0.702 4.832 4.120 0.016 0.000 0.253 146 V C 0.673 176.866 176.094 0.165 0.000 1.149 146 V CA 0.877 63.248 62.300 0.118 0.000 1.112 146 V CB 0.071 31.972 31.823 0.129 0.000 0.777 146 V HN 0.908 nan 8.190 nan 0.000 0.464 147 A N 0.542 123.439 122.820 0.128 0.000 2.612 147 A HA 0.801 5.131 4.320 0.016 0.000 0.293 147 A C -1.103 176.488 177.584 0.012 0.000 1.075 147 A CA -0.419 51.664 52.037 0.077 0.000 0.680 147 A CB 1.436 20.549 19.000 0.189 0.000 1.279 147 A HN 0.636 nan 8.150 nan 0.000 0.411 148 E N -0.143 120.007 120.200 -0.083 0.000 2.408 148 E HA 0.825 5.184 4.350 0.016 0.000 0.275 148 E C -0.709 175.830 176.600 -0.102 0.000 0.935 148 E CA -0.908 55.461 56.400 -0.053 0.000 0.775 148 E CB 2.273 31.950 29.700 -0.038 0.000 1.277 148 E HN 1.905 nan 8.360 nan 0.000 0.455 149 A N 1.427 124.220 122.820 -0.045 0.000 2.594 149 A HA 0.465 4.795 4.320 0.016 0.000 0.296 149 A C -1.603 175.983 177.584 0.004 0.000 1.056 149 A CA -0.859 51.150 52.037 -0.047 0.000 0.693 149 A CB 1.553 20.517 19.000 -0.060 0.000 1.278 149 A HN 0.612 nan 8.150 nan 0.000 0.408 150 E N 0.283 120.492 120.200 0.015 0.000 2.195 150 E HA 0.695 5.054 4.350 0.016 0.000 0.271 150 E C -1.554 175.095 176.600 0.081 0.000 0.923 150 E CA -0.648 55.783 56.400 0.053 0.000 0.790 150 E CB 2.190 31.918 29.700 0.047 0.000 1.155 150 E HN 0.467 nan 8.360 nan 0.000 0.402 151 L N 1.929 123.238 121.223 0.144 0.000 2.445 151 L HA 0.480 4.830 4.340 0.016 0.000 0.262 151 L C -0.683 176.374 176.870 0.311 0.000 0.974 151 L CA -0.656 54.336 54.840 0.253 0.000 0.822 151 L CB 1.895 44.118 42.059 0.273 0.000 1.339 151 L HN 0.312 nan 8.230 nan 0.000 0.409 152 K N 1.767 122.349 120.400 0.304 0.000 2.413 152 K HA 0.906 5.235 4.320 0.016 0.000 0.257 152 K C -1.322 175.258 176.600 -0.033 0.000 0.946 152 K CA -0.409 55.965 56.287 0.144 0.000 0.823 152 K CB 1.795 34.351 32.500 0.094 0.000 1.109 152 K HN 0.778 nan 8.250 nan 0.000 0.427 153 A N 4.715 127.370 122.820 -0.275 0.000 2.355 153 A HA 0.608 4.937 4.320 0.016 0.000 0.324 153 A C -1.057 176.305 177.584 -0.369 0.000 1.117 153 A CA -0.900 50.732 52.037 -0.675 0.000 0.785 153 A CB 1.312 19.626 19.000 -1.143 0.000 1.254 153 A HN 0.821 nan 8.150 nan 0.000 0.453 154 M N 2.713 121.992 119.600 -0.535 0.000 2.294 154 M HA 0.540 5.030 4.480 0.016 0.000 0.335 154 M C -1.588 174.441 176.300 -0.453 0.000 1.079 154 M CA -0.617 54.410 55.300 -0.456 0.000 0.982 154 M CB 0.809 33.071 32.600 -0.563 0.000 1.651 154 M HN 0.625 nan 8.290 nan 0.000 0.437 155 I N 4.104 124.563 120.570 -0.184 0.000 2.331 155 I HA 0.608 4.788 4.170 0.016 0.000 0.292 155 I C -0.071 176.047 176.117 0.002 0.000 0.998 155 I CA -0.344 60.918 61.300 -0.062 0.000 1.267 155 I CB 1.397 39.440 38.000 0.072 0.000 1.386 155 I HN 0.775 nan 8.210 nan 0.000 0.476 156 A N 5.331 128.165 122.820 0.023 0.000 2.530 156 A HA 0.636 4.966 4.320 0.016 0.000 0.288 156 A C -0.804 176.808 177.584 0.047 0.000 1.172 156 A CA -0.733 51.342 52.037 0.063 0.000 0.733 156 A CB 1.266 20.339 19.000 0.122 0.000 1.320 156 A HN 0.556 nan 8.150 nan 0.000 0.419 157 E N 0.809 121.032 120.200 0.038 0.000 2.360 157 E HA 0.200 4.559 4.350 0.016 0.000 0.269 157 E C 0.158 176.759 176.600 0.001 0.000 1.022 157 E CA -0.056 56.344 56.400 -0.000 0.000 0.887 157 E CB 1.016 30.716 29.700 0.001 0.000 0.990 157 E HN 0.542 nan 8.360 nan 0.000 0.426 158 R N 0.000 120.481 120.500 -0.031 0.000 2.786 158 R HA 0.000 4.350 4.340 0.016 0.000 0.208 158 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 158 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535