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 1yud_1_E DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.942 176.000 -0.097 0.000 1.003 2 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 2 Q CB 0.000 28.822 28.738 0.141 0.000 1.108 3 N N 1.048 119.625 118.700 -0.206 0.000 2.381 3 N HA 0.751 5.491 4.740 -0.000 0.000 0.294 3 N C 0.370 175.609 175.510 -0.451 0.000 1.216 3 N CA 0.187 53.017 53.050 -0.367 0.000 0.803 3 N CB 1.661 40.057 38.487 -0.152 0.000 1.372 3 N HN 0.536 nan 8.380 nan 0.000 0.500 4 A N 0.458 122.966 122.820 -0.521 0.000 2.131 4 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 4 A C 1.240 178.709 177.584 -0.191 0.000 1.158 4 A CA 1.479 53.329 52.037 -0.311 0.000 0.665 4 A CB -0.470 18.462 19.000 -0.114 0.000 0.795 4 A HN 0.790 nan 8.150 nan 0.000 0.460 5 D N -0.785 119.510 120.400 -0.175 0.000 2.333 5 D HA -0.030 4.609 4.640 -0.000 0.000 0.208 5 D C 0.748 176.947 176.300 -0.168 0.000 0.984 5 D CA 0.825 54.717 54.000 -0.180 0.000 0.873 5 D CB 0.046 40.752 40.800 -0.156 0.000 0.935 5 D HN 0.505 nan 8.370 nan 0.000 0.521 6 D N -0.022 120.307 120.400 -0.118 0.000 2.110 6 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 6 D C 1.739 178.032 176.300 -0.013 0.000 0.975 6 D CA 0.695 54.638 54.000 -0.095 0.000 0.839 6 D CB -0.323 40.466 40.800 -0.018 0.000 0.996 6 D HN 0.124 nan 8.370 nan 0.000 0.464 7 F N 0.931 120.830 119.950 -0.085 0.000 2.069 7 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 7 F C 2.345 178.061 175.800 -0.141 0.000 1.113 7 F CA 0.785 58.734 58.000 -0.084 0.000 1.214 7 F CB -0.554 38.377 39.000 -0.114 0.000 0.978 7 F HN -0.075 nan 8.300 nan 0.000 0.474 8 I N -0.099 120.471 120.570 -0.000 0.000 2.335 8 I HA -0.347 3.823 4.170 -0.000 0.000 0.251 8 I C 2.379 178.412 176.117 -0.141 0.000 1.129 8 I CA 1.627 62.849 61.300 -0.131 0.000 1.402 8 I CB -0.214 37.599 38.000 -0.312 0.000 1.069 8 I HN 0.182 nan 8.210 nan 0.000 0.424 9 K N 0.044 120.335 120.400 -0.181 0.000 2.099 9 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 9 K C 1.989 178.440 176.600 -0.247 0.000 1.047 9 K CA 1.078 57.210 56.287 -0.260 0.000 0.963 9 K CB -0.180 32.081 32.500 -0.398 0.000 0.759 9 K HN 0.155 nan 8.250 nan 0.000 0.451 10 F N 1.380 121.222 119.950 -0.181 0.000 2.186 10 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 10 F C 1.758 177.434 175.800 -0.207 0.000 1.090 10 F CA 0.993 58.875 58.000 -0.197 0.000 1.307 10 F CB -0.022 38.824 39.000 -0.257 0.000 1.019 10 F HN -0.012 nan 8.300 nan 0.000 0.489 11 L N -0.729 120.464 121.223 -0.049 0.000 2.567 11 L HA 0.069 4.409 4.340 -0.000 0.000 0.225 11 L C 0.178 176.950 176.870 -0.164 0.000 1.119 11 L CA 0.250 54.966 54.840 -0.206 0.000 0.871 11 L CB -0.559 41.266 42.059 -0.390 0.000 1.036 11 L HN 0.105 nan 8.230 nan 0.000 0.459 12 E N 1.031 121.160 120.200 -0.119 0.000 2.320 12 E HA -0.194 4.156 4.350 -0.000 0.000 0.234 12 E C -0.474 176.059 176.600 -0.112 0.000 1.183 12 E CA 0.019 56.353 56.400 -0.110 0.000 0.713 12 E CB -1.595 28.046 29.700 -0.099 0.000 1.226 12 E HN 0.427 nan 8.360 nan 0.000 0.382 13 L N 0.570 121.739 121.223 -0.091 0.000 2.380 13 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 13 L C 0.748 177.640 176.870 0.038 0.000 1.138 13 L CA 0.257 55.070 54.840 -0.045 0.000 0.832 13 L CB 0.633 42.707 42.059 0.026 0.000 1.124 13 L HN 0.169 nan 8.230 nan 0.000 0.454 14 E N 2.370 122.578 120.200 0.014 0.000 2.195 14 E HA 0.199 4.549 4.350 -0.000 0.000 0.271 14 E C -1.040 175.675 176.600 0.191 0.000 0.923 14 E CA -0.734 55.737 56.400 0.118 0.000 0.790 14 E CB 1.785 31.518 29.700 0.054 0.000 1.155 14 E HN 0.525 nan 8.360 nan 0.000 0.402 15 Q N 2.433 122.313 119.800 0.134 0.000 2.340 15 Q HA 0.128 4.468 4.340 -0.000 0.000 0.249 15 Q C -1.043 174.913 176.000 -0.073 0.000 0.957 15 Q CA 0.043 55.703 55.803 -0.239 0.000 0.882 15 Q CB 0.726 29.288 28.738 -0.294 0.000 1.235 15 Q HN 0.601 nan 8.270 nan 0.000 0.439 16 H N 1.367 120.257 119.070 -0.301 0.000 2.622 16 H HA 0.148 4.704 4.556 -0.000 0.000 0.363 16 H C 0.563 175.732 175.328 -0.266 0.000 1.151 16 H CA -0.802 55.078 56.048 -0.280 0.000 1.184 16 H CB 2.084 31.623 29.762 -0.371 0.000 1.643 16 H HN 0.575 nan 8.280 nan 0.000 0.531 17 V N 2.945 122.775 119.914 -0.140 0.000 2.490 17 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 17 V C 1.469 177.407 176.094 -0.260 0.000 1.061 17 V CA 2.436 64.631 62.300 -0.176 0.000 1.064 17 V CB -0.367 31.374 31.823 -0.136 0.000 0.670 17 V HN 0.837 nan 8.190 nan 0.000 0.461 18 E N 0.686 120.781 120.200 -0.176 0.000 2.533 18 E HA 0.319 4.669 4.350 -0.000 0.000 0.201 18 E C 0.757 177.311 176.600 -0.076 0.000 1.097 18 E CA 0.654 57.017 56.400 -0.061 0.000 0.887 18 E CB -0.859 28.970 29.700 0.215 0.000 0.855 18 E HN 0.809 nan 8.360 nan 0.000 0.540 19 G N -1.065 107.609 108.800 -0.210 0.000 2.767 19 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 19 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 19 G C 0.323 175.138 174.900 -0.140 0.000 1.213 19 G CA -0.502 44.534 45.100 -0.106 0.000 0.803 19 G HN 1.242 nan 8.290 nan 0.000 0.603 20 G N -0.449 108.118 108.800 -0.389 0.000 2.498 20 G HA2 0.429 4.389 3.960 -0.000 0.000 0.651 20 G HA3 0.429 4.389 3.960 -0.000 0.000 0.651 20 G C -0.694 173.652 174.900 -0.925 0.000 1.284 20 G CA 0.042 44.723 45.100 -0.699 0.000 0.950 20 G HN 1.822 nan 8.290 nan 0.000 0.511 21 F N 1.386 121.071 119.950 -0.442 0.000 2.810 21 F HA 0.476 5.003 4.527 -0.000 0.000 0.373 21 F C 0.510 176.242 175.800 -0.114 0.000 1.174 21 F CA -0.736 57.151 58.000 -0.189 0.000 1.141 21 F CB 0.941 39.861 39.000 -0.134 0.000 1.420 21 F HN 0.747 nan 8.300 nan 0.000 0.518 22 Y N 1.075 121.248 120.300 -0.212 0.000 2.334 22 Y HA 0.826 5.376 4.550 -0.000 0.000 0.325 22 Y C 0.145 176.031 175.900 -0.024 0.000 1.308 22 Y CA -0.969 57.074 58.100 -0.095 0.000 1.389 22 Y CB 1.110 39.443 38.460 -0.212 0.000 1.328 22 Y HN 0.422 nan 8.280 nan 0.000 0.532 23 R N 2.341 122.670 120.500 -0.287 0.000 2.943 23 R HA 0.077 4.417 4.340 -0.000 0.000 0.276 23 R C -1.738 174.570 176.300 0.013 0.000 1.076 23 R CA -0.286 55.628 56.100 -0.310 0.000 0.899 23 R CB 0.658 30.875 30.300 -0.139 0.000 1.424 23 R HN 0.981 nan 8.270 nan 0.000 0.344 24 S N 1.461 117.143 115.700 -0.029 0.000 2.702 24 S HA -0.085 4.385 4.470 -0.000 0.000 0.314 24 S C 1.584 176.246 174.600 0.104 0.000 1.244 24 S CA 0.811 59.064 58.200 0.089 0.000 1.058 24 S CB 0.803 64.058 63.200 0.092 0.000 0.783 24 S HN 0.692 nan 8.310 nan 0.000 0.503 25 S N 2.805 118.574 115.700 0.115 0.000 2.384 25 S HA 0.214 4.684 4.470 -0.000 0.000 0.217 25 S C -0.090 174.490 174.600 -0.033 0.000 1.041 25 S CA 0.224 58.491 58.200 0.112 0.000 0.948 25 S CB -0.202 62.986 63.200 -0.019 0.000 0.872 25 S HN 0.676 nan 8.310 nan 0.000 0.512 26 Y N 0.077 120.442 120.300 0.108 0.000 2.705 26 Y HA 0.752 5.302 4.550 -0.000 0.000 0.332 26 Y C -0.164 175.814 175.900 0.130 0.000 1.221 26 Y CA -1.337 56.849 58.100 0.143 0.000 1.059 26 Y CB 1.400 39.999 38.460 0.232 0.000 1.298 26 Y HN 0.224 nan 8.280 nan 0.000 0.459 27 R N -0.139 120.420 120.500 0.098 0.000 2.680 27 R HA 0.552 4.892 4.340 -0.000 0.000 0.269 27 R C -1.348 174.500 176.300 -0.752 0.000 1.026 27 R CA -0.723 55.180 56.100 -0.329 0.000 0.889 27 R CB 2.169 32.383 30.300 -0.143 0.000 1.241 27 R HN 0.703 nan 8.270 nan 0.000 0.463 28 S N 0.978 115.871 115.700 -1.344 0.000 2.488 28 S HA 0.044 4.514 4.470 -0.000 0.000 0.278 28 S C 0.235 174.571 174.600 -0.440 0.000 1.259 28 S CA -0.032 57.500 58.200 -1.114 0.000 1.061 28 S CB 0.579 62.954 63.200 -1.375 0.000 0.910 28 S HN 0.588 nan 8.310 nan 0.000 0.491 29 E N 3.164 123.224 120.200 -0.234 0.000 2.416 29 E HA 0.064 4.414 4.350 -0.000 0.000 0.189 29 E C -0.130 176.425 176.600 -0.076 0.000 1.091 29 E CA 0.172 56.507 56.400 -0.109 0.000 0.889 29 E CB 0.298 29.973 29.700 -0.042 0.000 1.015 29 E HN 0.453 nan 8.360 nan 0.000 0.479 30 T N 0.501 114.991 114.554 -0.106 0.000 2.887 30 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 30 T C -0.573 174.101 174.700 -0.043 0.000 1.021 30 T CA -0.733 61.343 62.100 -0.040 0.000 1.000 30 T CB 1.876 70.746 68.868 0.004 0.000 1.034 30 T HN 0.095 nan 8.240 nan 0.000 0.467 31 A N 1.008 123.837 122.820 0.015 0.000 2.346 31 A HA 0.850 5.170 4.320 -0.000 0.000 0.313 31 A C -0.330 177.348 177.584 0.156 0.000 1.140 31 A CA -0.576 51.494 52.037 0.055 0.000 0.826 31 A CB 0.964 19.982 19.000 0.030 0.000 1.332 31 A HN 0.817 nan 8.150 nan 0.000 0.457 32 F N -0.419 119.532 119.950 0.001 0.000 2.680 32 F HA 0.312 4.839 4.527 -0.000 0.000 0.290 32 F C -0.576 175.235 175.800 0.017 0.000 1.114 32 F CA 0.313 58.326 58.000 0.021 0.000 1.333 32 F CB 0.680 39.703 39.000 0.039 0.000 1.091 32 F HN 0.494 nan 8.300 nan 0.000 0.606 33 D N -0.803 119.603 120.400 0.010 0.000 2.609 33 D HA 0.216 4.856 4.640 -0.000 0.000 0.239 33 D C -2.251 174.041 176.300 -0.014 0.000 1.229 33 D CA -1.187 52.765 54.000 -0.080 0.000 0.808 33 D CB 1.509 42.260 40.800 -0.082 0.000 1.448 33 D HN -0.284 nan 8.370 nan 0.000 0.433 34 P HA -0.092 nan 4.420 nan 0.000 0.228 34 P C 1.008 178.307 177.300 -0.003 0.000 1.151 34 P CA 1.192 64.284 63.100 -0.014 0.000 0.770 34 P CB 0.416 32.104 31.700 -0.020 0.000 0.786 35 S N -1.652 114.051 115.700 0.004 0.000 2.431 35 S HA 0.158 4.628 4.470 -0.000 0.000 0.210 35 S C 0.946 175.567 174.600 0.036 0.000 1.013 35 S CA -0.085 58.123 58.200 0.015 0.000 0.920 35 S CB -0.376 62.834 63.200 0.016 0.000 0.882 35 S HN -0.079 nan 8.310 nan 0.000 0.567 36 R N 1.812 122.359 120.500 0.078 0.000 2.349 36 R HA 0.446 4.786 4.340 -0.000 0.000 0.299 36 R C 0.272 176.661 176.300 0.148 0.000 1.027 36 R CA -0.449 55.728 56.100 0.128 0.000 0.958 36 R CB 0.678 31.112 30.300 0.223 0.000 1.047 36 R HN 0.401 nan 8.270 nan 0.000 0.468 37 Q N 1.224 121.079 119.800 0.092 0.000 2.335 37 Q HA 0.029 4.369 4.340 -0.000 0.000 0.180 37 Q C 0.983 177.030 176.000 0.079 0.000 1.101 37 Q CA -0.250 55.576 55.803 0.038 0.000 1.165 37 Q CB 0.294 28.986 28.738 -0.078 0.000 1.220 37 Q HN 0.355 nan 8.270 nan 0.000 0.626 38 L N -0.130 121.074 121.223 -0.032 0.000 2.049 38 L HA 0.024 4.364 4.340 -0.000 0.000 0.203 38 L C 0.278 177.201 176.870 0.088 0.000 1.074 38 L CA 1.554 56.404 54.840 0.017 0.000 0.749 38 L CB 0.095 42.144 42.059 -0.016 0.000 0.907 38 L HN 0.623 nan 8.230 nan 0.000 0.439 39 W N -1.932 119.397 121.300 0.048 0.000 3.066 39 W HA 0.576 5.236 4.660 0.000 0.000 0.330 39 W C -1.369 175.199 176.519 0.083 0.000 1.253 39 W CA -0.529 56.844 57.345 0.048 0.000 1.187 39 W CB 0.393 29.866 29.460 0.023 0.000 1.434 39 W HN 0.017 nan 8.180 nan 0.000 0.572 40 S N 0.937 116.981 115.700 0.573 0.000 2.614 40 S HA 0.551 5.021 4.470 -0.000 0.000 0.275 40 S C -1.420 173.456 174.600 0.460 0.000 1.161 40 S CA -0.502 57.967 58.200 0.449 0.000 0.969 40 S CB 1.870 65.246 63.200 0.292 0.000 1.059 40 S HN 0.733 nan 8.310 nan 0.000 0.482 41 S N 2.994 118.968 115.700 0.457 0.000 2.532 41 S HA 0.898 5.368 4.470 -0.000 0.000 0.301 41 S C -0.256 174.430 174.600 0.143 0.000 1.083 41 S CA -0.842 57.497 58.200 0.232 0.000 1.025 41 S CB 0.566 63.851 63.200 0.142 0.000 1.056 41 S HN 1.177 nan 8.310 nan 0.000 0.494 42 I N 0.057 120.648 120.570 0.035 0.000 3.467 42 I HA 0.688 4.858 4.170 -0.000 0.000 0.314 42 I C -1.685 174.391 176.117 -0.068 0.000 1.177 42 I CA -1.265 60.057 61.300 0.037 0.000 0.943 42 I CB 1.277 39.365 38.000 0.147 0.000 1.338 42 I HN 0.589 nan 8.210 nan 0.000 0.482 43 Y N 0.579 120.955 120.300 0.127 0.000 2.654 43 Y HA 0.751 5.301 4.550 -0.000 0.000 0.327 43 Y C -0.929 175.116 175.900 0.243 0.000 1.122 43 Y CA -0.504 57.685 58.100 0.148 0.000 1.227 43 Y CB 1.872 40.387 38.460 0.092 0.000 1.370 43 Y HN 0.520 nan 8.280 nan 0.000 0.528 44 F N 1.923 122.010 119.950 0.228 0.000 2.922 44 F HA 0.365 4.892 4.527 -0.000 0.000 0.341 44 F C -2.172 173.721 175.800 0.156 0.000 1.140 44 F CA -0.710 57.375 58.000 0.143 0.000 1.203 44 F CB 0.204 39.195 39.000 -0.016 0.000 1.491 44 F HN 0.411 nan 8.300 nan 0.000 0.670 45 L N 4.908 126.165 121.223 0.056 0.000 2.376 45 L HA 0.872 5.212 4.340 -0.000 0.000 0.267 45 L C -1.709 175.222 176.870 0.101 0.000 1.035 45 L CA -1.025 53.883 54.840 0.112 0.000 0.800 45 L CB 1.519 43.620 42.059 0.070 0.000 1.290 45 L HN 0.653 nan 8.230 nan 0.000 0.462 46 L N 1.960 123.301 121.223 0.196 0.000 2.562 46 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 46 L C -0.733 176.273 176.870 0.228 0.000 0.949 46 L CA -0.129 54.854 54.840 0.240 0.000 0.879 46 L CB 1.705 43.927 42.059 0.270 0.000 1.278 46 L HN 0.572 nan 8.230 nan 0.000 0.404 47 R N 0.743 121.400 120.500 0.263 0.000 2.674 47 R HA 0.631 4.971 4.340 -0.000 0.000 0.266 47 R C 0.956 177.365 176.300 0.182 0.000 1.016 47 R CA 0.180 56.399 56.100 0.197 0.000 1.062 47 R CB 1.316 31.735 30.300 0.198 0.000 1.142 47 R HN 0.748 nan 8.270 nan 0.000 0.517 48 T N 0.634 115.276 114.554 0.147 0.000 2.649 48 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 48 T C 1.452 176.225 174.700 0.123 0.000 1.036 48 T CA 1.930 64.105 62.100 0.125 0.000 1.157 48 T CB -0.492 68.438 68.868 0.103 0.000 0.861 48 T HN 0.815 nan 8.240 nan 0.000 0.445 49 G N 1.217 110.093 108.800 0.127 0.000 2.920 49 G HA2 0.063 4.023 3.960 -0.000 0.000 0.208 49 G HA3 0.063 4.023 3.960 -0.000 0.000 0.208 49 G C 0.410 175.393 174.900 0.139 0.000 1.159 49 G CA -0.059 45.112 45.100 0.119 0.000 0.784 49 G HN 0.303 nan 8.290 nan 0.000 0.535 50 E N 0.049 120.349 120.200 0.167 0.000 2.248 50 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 50 E C -0.302 176.407 176.600 0.182 0.000 1.008 50 E CA -0.414 56.090 56.400 0.173 0.000 0.856 50 E CB 2.333 32.150 29.700 0.195 0.000 1.120 50 E HN 0.155 nan 8.360 nan 0.000 0.397 51 V N -1.691 118.350 119.914 0.211 0.000 3.077 51 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 51 V C -0.313 175.990 176.094 0.347 0.000 1.276 51 V CA -1.068 61.367 62.300 0.224 0.000 0.993 51 V CB 1.788 33.669 31.823 0.096 0.000 1.076 51 V HN 0.510 nan 8.190 nan 0.000 0.434 52 S N 1.616 117.551 115.700 0.393 0.000 2.499 52 S HA 0.525 4.995 4.470 -0.000 0.000 0.275 52 S C -0.227 174.590 174.600 0.361 0.000 1.257 52 S CA -0.122 58.381 58.200 0.506 0.000 1.050 52 S CB -0.241 63.346 63.200 0.644 0.000 0.937 52 S HN 0.893 nan 8.310 nan 0.000 0.490 53 H N 2.956 122.143 119.070 0.196 0.000 2.562 53 H HA 0.260 4.816 4.556 -0.000 0.000 0.352 53 H C -0.335 175.050 175.328 0.096 0.000 1.125 53 H CA -0.828 55.310 56.048 0.150 0.000 1.379 53 H CB 0.117 29.996 29.762 0.194 0.000 1.464 53 H HN 0.590 nan 8.280 nan 0.000 0.563 54 F N 3.345 123.358 119.950 0.105 0.000 2.452 54 F HA -0.008 4.519 4.527 -0.000 0.000 0.358 54 F C 1.006 176.836 175.800 0.050 0.000 1.141 54 F CA 0.586 58.561 58.000 -0.043 0.000 1.004 54 F CB -0.843 38.119 39.000 -0.063 0.000 1.046 54 F HN 0.659 nan 8.300 nan 0.000 0.575 55 H N 1.065 120.114 119.070 -0.037 0.000 3.117 55 H HA 0.841 5.397 4.556 -0.000 0.000 0.288 55 H C -0.471 174.750 175.328 -0.178 0.000 1.604 55 H CA -1.455 54.511 56.048 -0.138 0.000 1.488 55 H CB 1.111 30.537 29.762 -0.560 0.000 1.813 55 H HN 0.403 nan 8.280 nan 0.000 0.817 56 R N 0.134 120.609 120.500 -0.041 0.000 2.594 56 R HA 0.404 4.744 4.340 -0.000 0.000 0.265 56 R C -2.067 174.302 176.300 0.114 0.000 1.070 56 R CA -0.670 55.490 56.100 0.100 0.000 0.909 56 R CB 1.602 32.102 30.300 0.333 0.000 1.243 56 R HN 0.538 nan 8.270 nan 0.000 0.455 57 L N 0.410 121.809 121.223 0.293 0.000 2.267 57 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 57 L C 0.979 178.005 176.870 0.260 0.000 1.021 57 L CA -0.388 54.635 54.840 0.306 0.000 0.861 57 L CB 1.624 43.928 42.059 0.409 0.000 1.443 57 L HN 0.745 nan 8.230 nan 0.000 0.475 58 T N -0.721 113.979 114.554 0.243 0.000 3.288 58 T HA 0.757 5.107 4.350 -0.000 0.000 0.293 58 T C -0.725 174.081 174.700 0.176 0.000 1.008 58 T CA 0.281 62.493 62.100 0.187 0.000 0.929 58 T CB -0.158 68.803 68.868 0.155 0.000 1.152 58 T HN 0.663 nan 8.240 nan 0.000 0.517 59 A N 0.811 123.753 122.820 0.203 0.000 2.547 59 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 59 A C -1.153 176.526 177.584 0.159 0.000 1.056 59 A CA -0.838 51.298 52.037 0.165 0.000 0.688 59 A CB 1.092 20.204 19.000 0.187 0.000 1.282 59 A HN 0.328 nan 8.150 nan 0.000 0.400 60 D N 1.419 121.875 120.400 0.093 0.000 2.449 60 D HA 0.228 4.868 4.640 -0.000 0.000 0.236 60 D C 0.186 176.544 176.300 0.095 0.000 1.149 60 D CA 0.854 54.885 54.000 0.053 0.000 0.878 60 D CB 1.131 41.930 40.800 -0.001 0.000 1.198 60 D HN 0.668 nan 8.370 nan 0.000 0.446 64 Y N 1.966 122.308 120.300 0.071 0.000 2.485 64 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 64 Y C -0.560 175.276 175.900 -0.106 0.000 0.998 64 Y CA -1.313 56.757 58.100 -0.049 0.000 1.059 64 Y CB 1.960 40.295 38.460 -0.208 0.000 1.234 64 Y HN 0.255 nan 8.280 nan 0.000 0.461 65 F N 3.660 123.580 119.950 -0.050 0.000 2.361 65 F HA 0.340 4.867 4.527 -0.000 0.000 0.364 65 F C 0.703 176.453 175.800 -0.082 0.000 1.117 65 F CA -0.210 57.763 58.000 -0.045 0.000 1.071 65 F CB 0.407 39.415 39.000 0.014 0.000 1.188 65 F HN 0.682 nan 8.300 nan 0.000 0.464 66 H N 4.285 123.261 119.070 -0.155 0.000 2.344 66 H HA 0.470 5.026 4.556 -0.000 0.000 0.307 66 H C 0.613 175.924 175.328 -0.029 0.000 1.057 66 H CA 1.074 57.127 56.048 0.008 0.000 1.373 66 H CB 0.258 30.059 29.762 0.065 0.000 1.421 66 H HN 0.578 nan 8.280 nan 0.000 0.532 67 A N -1.157 121.467 122.820 -0.327 0.000 2.483 67 A HA 0.524 4.844 4.320 -0.000 0.000 0.294 67 A C -0.129 177.186 177.584 -0.448 0.000 1.077 67 A CA 0.097 52.059 52.037 -0.126 0.000 0.633 67 A CB 0.645 19.735 19.000 0.149 0.000 1.318 67 A HN 0.662 nan 8.150 nan 0.000 0.455 68 G N -0.959 107.619 108.800 -0.370 0.000 2.698 68 G HA2 0.281 4.241 3.960 -0.000 0.000 0.225 68 G HA3 0.281 4.241 3.960 -0.000 0.000 0.225 68 G C -0.419 174.426 174.900 -0.092 0.000 1.345 68 G CA 0.239 44.878 45.100 -0.770 0.000 0.871 68 G HN 1.301 nan 8.290 nan 0.000 0.540 69 Q N 0.247 119.957 119.800 -0.150 0.000 2.492 69 Q HA 0.537 4.877 4.340 -0.000 0.000 0.238 69 Q C 1.441 177.568 176.000 0.213 0.000 1.045 69 Q CA 0.496 56.320 55.803 0.035 0.000 0.934 69 Q CB 0.638 29.375 28.738 -0.003 0.000 1.276 69 Q HN 1.235 nan 8.270 nan 0.000 0.521 70 S N 0.218 115.985 115.700 0.112 0.000 2.641 70 S HA 0.438 4.908 4.470 -0.000 0.000 0.251 70 S C -0.466 174.228 174.600 0.157 0.000 1.332 70 S CA -0.423 57.837 58.200 0.100 0.000 0.968 70 S CB 0.318 63.489 63.200 -0.049 0.000 0.987 70 S HN 0.354 nan 8.310 nan 0.000 0.587 71 L N -0.825 120.462 121.223 0.107 0.000 2.582 71 L HA 0.503 4.843 4.340 -0.000 0.000 0.257 71 L C -0.402 176.434 176.870 -0.058 0.000 0.974 71 L CA -0.351 54.544 54.840 0.090 0.000 0.851 71 L CB 2.173 44.347 42.059 0.191 0.000 1.424 71 L HN 0.835 nan 8.230 nan 0.000 0.412 72 T N 2.225 116.719 114.554 -0.099 0.000 2.855 72 T HA 0.685 5.035 4.350 -0.000 0.000 0.281 72 T C -0.157 174.298 174.700 -0.408 0.000 1.007 72 T CA -0.170 61.714 62.100 -0.361 0.000 1.009 72 T CB 1.147 69.693 68.868 -0.536 0.000 0.983 72 T HN 0.338 nan 8.240 nan 0.000 0.455 73 I N 3.854 124.061 120.570 -0.606 0.000 2.557 73 I HA 0.278 4.448 4.170 -0.000 0.000 0.277 73 I C -0.480 175.349 176.117 -0.481 0.000 1.106 73 I CA -0.745 60.230 61.300 -0.542 0.000 1.180 73 I CB -0.020 37.497 38.000 -0.804 0.000 1.392 73 I HN 0.606 nan 8.210 nan 0.000 0.506 77 S N 5.974 121.581 115.700 -0.156 0.000 2.560 77 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 77 S C -1.326 173.225 174.600 -0.081 0.000 1.350 77 S CA -0.478 57.671 58.200 -0.085 0.000 1.024 77 S CB 0.186 63.348 63.200 -0.063 0.000 0.864 77 S HN 0.592 nan 8.310 nan 0.000 0.536 78 P HA -0.008 nan 4.420 nan 0.000 0.231 78 P C 0.182 177.536 177.300 0.091 0.000 1.158 78 P CA 0.972 64.112 63.100 0.066 0.000 0.763 78 P CB -0.064 31.676 31.700 0.068 0.000 0.805 79 E N -1.278 118.946 120.200 0.040 0.000 2.501 79 E HA 0.332 4.682 4.350 -0.000 0.000 0.201 79 E C 1.363 177.998 176.600 0.058 0.000 1.016 79 E CA 0.443 56.881 56.400 0.063 0.000 0.920 79 E CB -0.177 29.544 29.700 0.034 0.000 1.023 79 E HN 0.200 nan 8.360 nan 0.000 0.474 80 G N 0.930 109.692 108.800 -0.063 0.000 2.195 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.224 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.224 80 G C 0.139 174.960 174.900 -0.133 0.000 0.990 80 G CA -0.017 44.962 45.100 -0.202 0.000 0.639 80 G HN 0.298 nan 8.290 nan 0.000 0.514 81 E N 0.447 120.593 120.200 -0.090 0.000 2.259 81 E HA 0.482 4.832 4.350 -0.000 0.000 0.281 81 E C -0.175 176.357 176.600 -0.113 0.000 1.037 81 E CA -0.854 55.524 56.400 -0.037 0.000 0.854 81 E CB 0.557 30.241 29.700 -0.026 0.000 1.051 81 E HN 0.289 nan 8.360 nan 0.000 0.409 82 L N 5.973 127.115 121.223 -0.135 0.000 2.282 82 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 82 L C -0.286 176.509 176.870 -0.124 0.000 1.075 82 L CA 0.029 54.724 54.840 -0.241 0.000 0.839 82 L CB 0.384 42.102 42.059 -0.568 0.000 1.219 82 L HN 0.540 nan 8.230 nan 0.000 0.434 83 T N 1.129 115.621 114.554 -0.104 0.000 2.912 83 T HA 0.892 5.242 4.350 -0.000 0.000 0.280 83 T C 0.262 174.868 174.700 -0.157 0.000 0.989 83 T CA 0.008 62.045 62.100 -0.105 0.000 0.995 83 T CB 1.652 70.470 68.868 -0.083 0.000 1.077 83 T HN 0.726 nan 8.240 nan 0.000 0.531 84 T N -2.754 111.666 114.554 -0.224 0.000 2.778 84 T HA 0.805 5.155 4.350 -0.000 0.000 0.293 84 T C -1.141 173.269 174.700 -0.484 0.000 1.144 84 T CA -0.783 61.087 62.100 -0.383 0.000 1.010 84 T CB 1.393 69.984 68.868 -0.462 0.000 1.325 84 T HN 1.496 nan 8.240 nan 0.000 0.515 85 A N 0.858 123.275 122.820 -0.671 0.000 2.488 85 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 85 A C -1.132 176.070 177.584 -0.636 0.000 1.045 85 A CA -0.784 50.775 52.037 -0.797 0.000 0.703 85 A CB 1.793 19.758 19.000 -1.726 0.000 1.271 85 A HN 0.642 nan 8.150 nan 0.000 0.400 86 Q N 1.118 120.658 119.800 -0.434 0.000 2.303 86 Q HA 0.444 4.784 4.340 -0.000 0.000 0.257 86 Q C -1.501 174.350 176.000 -0.248 0.000 0.941 86 Q CA -0.382 55.237 55.803 -0.306 0.000 0.931 86 Q CB 1.833 30.437 28.738 -0.222 0.000 1.215 86 Q HN 0.639 nan 8.270 nan 0.000 0.437 87 L N 2.351 123.459 121.223 -0.192 0.000 2.305 87 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 87 L C -0.145 176.645 176.870 -0.134 0.000 1.013 87 L CA 0.217 55.007 54.840 -0.084 0.000 0.819 87 L CB 1.519 43.606 42.059 0.047 0.000 1.227 87 L HN 0.702 nan 8.230 nan 0.000 0.417 88 G N 3.368 111.981 108.800 -0.312 0.000 2.315 88 G HA2 0.164 4.124 3.960 -0.000 0.000 0.294 88 G HA3 0.164 4.124 3.960 -0.000 0.000 0.294 88 G C -0.228 174.354 174.900 -0.530 0.000 1.300 88 G CA -0.522 44.135 45.100 -0.738 0.000 0.843 88 G HN 0.502 nan 8.290 nan 0.000 0.527 89 L N -0.440 120.453 121.223 -0.551 0.000 2.145 89 L HA 0.201 4.541 4.340 -0.000 0.000 0.201 89 L C 1.350 178.107 176.870 -0.188 0.000 1.075 89 L CA 0.565 55.230 54.840 -0.291 0.000 0.773 89 L CB -0.222 41.698 42.059 -0.232 0.000 0.936 89 L HN 0.604 nan 8.230 nan 0.000 0.451 90 D N 1.014 121.304 120.400 -0.183 0.000 2.497 90 D HA -0.071 4.569 4.640 -0.000 0.000 0.285 90 D C 1.203 177.436 176.300 -0.112 0.000 1.452 90 D CA 0.188 54.114 54.000 -0.123 0.000 1.132 90 D CB 0.284 41.016 40.800 -0.113 0.000 1.132 90 D HN 0.119 nan 8.370 nan 0.000 0.555 91 L N 3.409 124.578 121.223 -0.090 0.000 2.156 91 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 91 L C 2.579 179.409 176.870 -0.066 0.000 1.095 91 L CA 0.866 55.660 54.840 -0.077 0.000 0.770 91 L CB -0.491 41.531 42.059 -0.061 0.000 0.914 91 L HN 0.484 nan 8.230 nan 0.000 0.439 92 A N 0.610 123.395 122.820 -0.059 0.000 1.917 92 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 92 A C 2.418 179.969 177.584 -0.054 0.000 1.182 92 A CA 2.068 54.075 52.037 -0.050 0.000 0.633 92 A CB -0.675 18.299 19.000 -0.043 0.000 0.819 92 A HN 0.413 nan 8.150 nan 0.000 0.448 93 A N -2.585 120.197 122.820 -0.065 0.000 2.208 93 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 93 A C 1.812 179.349 177.584 -0.078 0.000 1.161 93 A CA 1.229 53.225 52.037 -0.068 0.000 0.782 93 A CB -0.662 18.294 19.000 -0.073 0.000 0.816 93 A HN 1.922 nan 8.150 nan 0.000 0.477 94 G N -0.811 107.941 108.800 -0.080 0.000 2.179 94 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 94 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 94 G C -0.121 174.718 174.900 -0.101 0.000 0.990 94 G CA 0.054 45.104 45.100 -0.084 0.000 0.646 94 G HN 0.573 nan 8.290 nan 0.000 0.517 95 E N 0.241 120.371 120.200 -0.117 0.000 2.414 95 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 95 E C 0.370 176.894 176.600 -0.128 0.000 1.000 95 E CA 0.235 56.549 56.400 -0.144 0.000 0.914 95 E CB 0.575 30.170 29.700 -0.175 0.000 0.948 95 E HN 0.263 nan 8.360 nan 0.000 0.444 96 R N 3.304 123.734 120.500 -0.116 0.000 2.513 96 R HA 0.221 4.561 4.340 -0.000 0.000 0.301 96 R C -2.223 174.034 176.300 -0.072 0.000 0.968 96 R CA -1.989 54.063 56.100 -0.080 0.000 0.872 96 R CB 1.237 31.515 30.300 -0.036 0.000 1.177 96 R HN 0.228 nan 8.270 nan 0.000 0.444 97 P HA -0.118 nan 4.420 nan 0.000 0.229 97 P C -0.804 176.514 177.300 0.030 0.000 1.150 97 P CA 1.069 64.165 63.100 -0.007 0.000 0.765 97 P CB 0.340 32.047 31.700 0.011 0.000 0.783 98 Q N -1.586 118.197 119.800 -0.029 0.000 2.315 98 Q HA 0.570 4.910 4.340 -0.000 0.000 0.273 98 Q C -1.445 174.543 176.000 -0.019 0.000 1.053 98 Q CA -0.715 55.016 55.803 -0.119 0.000 0.817 98 Q CB 2.237 30.817 28.738 -0.263 0.000 1.326 98 Q HN -0.075 nan 8.270 nan 0.000 0.423 99 F N 1.589 121.420 119.950 -0.199 0.000 2.643 99 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 99 F C -2.042 173.642 175.800 -0.194 0.000 1.096 99 F CA -0.921 56.954 58.000 -0.207 0.000 0.953 99 F CB 1.556 40.398 39.000 -0.263 0.000 1.345 99 F HN 0.447 nan 8.300 nan 0.000 0.468 100 L N 5.773 126.220 121.223 -1.293 0.000 2.372 100 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 100 L C -1.651 174.749 176.870 -0.783 0.000 0.989 100 L CA -0.821 53.575 54.840 -0.741 0.000 0.841 100 L CB 1.447 43.164 42.059 -0.569 0.000 1.225 100 L HN 0.565 nan 8.230 nan 0.000 0.414 101 V N 8.062 127.768 119.914 -0.346 0.000 2.334 101 V HA 0.478 4.598 4.120 -0.000 0.000 0.267 101 V C -1.883 174.034 176.094 -0.296 0.000 1.040 101 V CA -1.756 60.338 62.300 -0.343 0.000 0.866 101 V CB 1.063 32.419 31.823 -0.778 0.000 1.019 101 V HN 0.651 nan 8.190 nan 0.000 0.468 102 P HA 0.040 nan 4.420 nan 0.000 0.265 102 P C -0.588 176.697 177.300 -0.024 0.000 1.187 102 P CA -0.005 63.033 63.100 -0.102 0.000 0.766 102 P CB 0.332 31.985 31.700 -0.079 0.000 0.820 103 K N 1.511 121.930 120.400 0.033 0.000 2.401 103 K HA 0.368 4.688 4.320 -0.000 0.000 0.278 103 K C 0.922 177.589 176.600 0.111 0.000 1.018 103 K CA 0.010 56.362 56.287 0.108 0.000 0.981 103 K CB -0.299 32.264 32.500 0.107 0.000 0.933 103 K HN 0.728 nan 8.250 nan 0.000 0.477 104 G N 1.535 110.431 108.800 0.160 0.000 2.195 104 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.224 104 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.224 104 G C 0.148 175.137 174.900 0.147 0.000 0.990 104 G CA -0.102 45.084 45.100 0.142 0.000 0.639 104 G HN 1.091 nan 8.290 nan 0.000 0.514 105 C N 0.257 119.661 119.300 0.172 0.000 2.366 105 C HA 0.835 5.295 4.460 -0.000 0.000 0.345 105 C C 0.930 176.083 174.990 0.271 0.000 1.209 105 C CA -1.517 57.601 59.018 0.166 0.000 2.050 105 C CB 0.667 28.469 27.740 0.104 0.000 2.359 105 C HN 0.424 nan 8.230 nan 0.000 0.527 106 I N 4.571 125.240 120.570 0.165 0.000 2.224 106 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 106 I C 0.355 176.609 176.117 0.228 0.000 1.155 106 I CA 0.001 61.371 61.300 0.117 0.000 1.297 106 I CB -0.761 37.209 38.000 -0.052 0.000 1.487 106 I HN 0.709 nan 8.210 nan 0.000 0.564 107 F N 3.154 123.026 119.950 -0.129 0.000 2.213 107 F HA 0.968 5.495 4.527 -0.000 0.000 0.297 107 F C 0.795 176.199 175.800 -0.660 0.000 1.094 107 F CA -1.008 56.818 58.000 -0.290 0.000 1.121 107 F CB -0.249 38.589 39.000 -0.270 0.000 1.622 107 F HN 0.274 nan 8.300 nan 0.000 0.521 108 G N -1.093 107.407 108.800 -0.500 0.000 2.342 108 G HA2 0.492 4.452 3.960 -0.000 0.000 0.297 108 G HA3 0.492 4.452 3.960 -0.000 0.000 0.297 108 G C -1.797 172.983 174.900 -0.201 0.000 1.313 108 G CA -0.254 44.467 45.100 -0.630 0.000 0.830 108 G HN 1.165 nan 8.290 nan 0.000 0.506 109 S N -1.615 114.056 115.700 -0.048 0.000 2.556 109 S HA 0.862 5.332 4.470 -0.000 0.000 0.280 109 S C -0.530 174.183 174.600 0.188 0.000 1.141 109 S CA 0.803 59.078 58.200 0.126 0.000 0.883 109 S CB 1.056 64.348 63.200 0.153 0.000 1.103 109 S HN 2.390 nan 8.310 nan 0.000 0.453 113 Q N 0.722 120.556 119.800 0.058 0.000 2.594 113 Q HA 0.250 4.590 4.340 -0.000 0.000 0.278 113 Q C -2.210 173.827 176.000 0.062 0.000 0.961 113 Q CA -0.574 55.259 55.803 0.050 0.000 0.844 113 Q CB 1.335 30.093 28.738 0.034 0.000 1.475 113 Q HN 0.005 nan 8.270 nan 0.000 0.389 114 D N 0.740 121.179 120.400 0.064 0.000 2.472 114 D HA 0.486 5.126 4.640 -0.000 0.000 0.237 114 D C 0.582 176.936 176.300 0.091 0.000 1.141 114 D CA 2.242 56.290 54.000 0.079 0.000 0.875 114 D CB 0.619 41.463 40.800 0.073 0.000 1.192 114 D HN 0.811 nan 8.370 nan 0.000 0.450 115 G N 0.061 108.936 108.800 0.126 0.000 2.318 115 G HA2 0.164 4.124 3.960 -0.000 0.000 0.367 115 G HA3 0.164 4.124 3.960 -0.000 0.000 0.367 115 G C -0.732 174.309 174.900 0.235 0.000 1.260 115 G CA -0.502 44.715 45.100 0.195 0.000 1.055 115 G HN 0.423 nan 8.290 nan 0.000 0.484 116 F N -0.378 119.586 119.950 0.024 0.000 2.362 116 F HA 0.909 5.436 4.527 -0.000 0.000 0.340 116 F C 0.641 176.425 175.800 -0.027 0.000 1.088 116 F CA -1.108 56.878 58.000 -0.023 0.000 1.096 116 F CB 1.462 40.399 39.000 -0.105 0.000 1.486 116 F HN 1.603 nan 8.300 nan 0.000 0.500 117 S N 0.812 116.485 115.700 -0.045 0.000 2.240 117 S HA 0.372 4.842 4.470 -0.000 0.000 0.281 117 S C -1.660 172.875 174.600 -0.108 0.000 0.842 117 S CA -0.834 57.241 58.200 -0.208 0.000 0.942 117 S CB -0.281 62.890 63.200 -0.048 0.000 1.241 117 S HN 1.028 nan 8.310 nan 0.000 0.407 118 L N 3.404 124.483 121.223 -0.240 0.000 2.350 118 L HA 0.913 5.253 4.340 -0.000 0.000 0.275 118 L C -0.645 176.218 176.870 -0.013 0.000 1.099 118 L CA 0.042 54.834 54.840 -0.080 0.000 0.808 118 L CB 1.454 43.404 42.059 -0.182 0.000 1.149 118 L HN 0.718 nan 8.230 nan 0.000 0.442 119 V N 2.612 122.660 119.914 0.224 0.000 3.114 119 V HA 0.804 4.924 4.120 -0.000 0.000 0.308 119 V C -0.100 176.148 176.094 0.257 0.000 1.168 119 V CA -0.376 62.011 62.300 0.145 0.000 1.015 119 V CB 2.192 34.047 31.823 0.053 0.000 1.050 119 V HN 0.879 nan 8.190 nan 0.000 0.433 120 G N 0.693 109.539 108.800 0.077 0.000 2.544 120 G HA2 0.602 4.562 3.960 -0.000 0.000 0.313 120 G HA3 0.602 4.562 3.960 -0.000 0.000 0.313 120 G C -0.768 174.103 174.900 -0.048 0.000 1.316 120 G CA -0.279 44.891 45.100 0.116 0.000 0.944 120 G HN 0.810 nan 8.290 nan 0.000 0.489 124 S N 6.416 122.212 115.700 0.160 0.000 2.208 124 S HA -0.115 4.355 4.470 -0.000 0.000 0.433 124 S C -1.558 173.105 174.600 0.104 0.000 0.994 124 S CA 2.514 60.786 58.200 0.120 0.000 2.516 124 S CB -0.760 62.460 63.200 0.033 0.000 1.857 124 S HN 0.810 nan 8.310 nan 0.000 0.498 125 P HA 0.241 nan 4.420 nan 0.000 0.264 125 P C -0.147 177.228 177.300 0.125 0.000 1.229 125 P CA 0.513 63.583 63.100 -0.050 0.000 0.780 125 P CB -0.152 31.475 31.700 -0.120 0.000 0.808 126 G N 4.603 113.485 108.800 0.137 0.000 2.772 126 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.286 126 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.286 126 G C -0.124 174.904 174.900 0.214 0.000 0.423 126 G CA -0.318 44.881 45.100 0.165 0.000 1.142 126 G HN 0.418 nan 8.290 nan 0.000 0.211 127 F N 3.868 123.904 119.950 0.143 0.000 2.608 127 F HA 0.398 4.925 4.527 -0.000 0.000 0.380 127 F C 1.115 177.008 175.800 0.156 0.000 1.083 127 F CA 0.285 58.381 58.000 0.161 0.000 1.266 127 F CB 0.639 39.750 39.000 0.185 0.000 1.076 127 F HN 0.624 nan 8.300 nan 0.000 0.574 128 T N 4.196 118.254 114.554 -0.827 0.000 2.881 128 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 128 T C 0.520 174.719 174.700 -0.836 0.000 1.000 128 T CA -0.644 61.075 62.100 -0.636 0.000 0.978 128 T CB 0.701 69.454 68.868 -0.193 0.000 0.997 128 T HN 0.632 nan 8.240 nan 0.000 0.443 129 F N 2.232 121.763 119.950 -0.698 0.000 2.244 129 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 129 F C 1.561 177.297 175.800 -0.105 0.000 1.050 129 F CA 2.028 59.825 58.000 -0.338 0.000 1.345 129 F CB -0.073 38.826 39.000 -0.168 0.000 1.070 129 F HN 0.761 nan 8.300 nan 0.000 0.519 130 D N -0.580 119.786 120.400 -0.056 0.000 2.347 130 D HA -0.079 4.561 4.640 -0.000 0.000 0.213 130 D C 1.481 177.772 176.300 -0.015 0.000 0.985 130 D CA 0.965 54.954 54.000 -0.017 0.000 0.879 130 D CB -0.089 40.737 40.800 0.044 0.000 0.919 130 D HN 0.331 nan 8.370 nan 0.000 0.526 131 D N -0.820 119.579 120.400 -0.000 0.000 2.194 131 D HA 0.006 4.646 4.640 -0.000 0.000 0.204 131 D C 0.351 176.787 176.300 0.226 0.000 0.964 131 D CA 0.210 54.293 54.000 0.138 0.000 0.846 131 D CB -0.059 40.873 40.800 0.221 0.000 0.962 131 D HN 0.201 nan 8.370 nan 0.000 0.490 132 F N 1.384 121.390 119.950 0.094 0.000 2.496 132 F HA 0.169 4.696 4.527 -0.000 0.000 0.344 132 F C 0.294 176.018 175.800 -0.128 0.000 1.155 132 F CA 0.170 58.196 58.000 0.043 0.000 1.302 132 F CB 0.611 39.585 39.000 -0.043 0.000 1.159 132 F HN -0.263 nan 8.300 nan 0.000 0.595 133 E N 5.932 125.756 120.200 -0.627 0.000 2.499 133 E HA 0.213 4.563 4.350 -0.000 0.000 0.327 133 E C -1.921 174.249 176.600 -0.717 0.000 0.929 133 E CA -0.695 55.414 56.400 -0.486 0.000 0.788 133 E CB 0.971 30.454 29.700 -0.361 0.000 1.452 133 E HN 0.658 nan 8.360 nan 0.000 0.387 134 L N 3.642 124.597 121.223 -0.448 0.000 2.479 134 L HA 0.636 4.976 4.340 -0.000 0.000 0.249 134 L C -1.248 175.383 176.870 -0.399 0.000 1.178 134 L CA 0.414 55.145 54.840 -0.182 0.000 0.811 134 L CB 0.516 42.660 42.059 0.142 0.000 1.187 134 L HN 0.497 nan 8.230 nan 0.000 0.480 135 F N -0.240 119.753 119.950 0.070 0.000 2.613 135 F HA 0.388 4.915 4.527 -0.000 0.000 0.310 135 F C -0.033 175.815 175.800 0.080 0.000 1.085 135 F CA -0.653 57.384 58.000 0.062 0.000 0.945 135 F CB 1.860 40.894 39.000 0.058 0.000 1.298 135 F HN 0.343 nan 8.300 nan 0.000 0.455 136 S N 1.398 117.246 115.700 0.247 0.000 2.545 136 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 136 S C 0.927 175.607 174.600 0.134 0.000 1.299 136 S CA -0.346 57.948 58.200 0.156 0.000 1.048 136 S CB 1.269 64.529 63.200 0.100 0.000 0.938 136 S HN 0.850 nan 8.310 nan 0.000 0.496 137 Q N 2.799 122.668 119.800 0.114 0.000 2.030 137 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 137 Q C 1.164 177.186 176.000 0.036 0.000 0.986 137 Q CA 2.187 58.033 55.803 0.072 0.000 0.843 137 Q CB -0.199 28.580 28.738 0.069 0.000 0.904 137 Q HN 0.856 nan 8.270 nan 0.000 0.420 138 E N 0.141 120.364 120.200 0.038 0.000 2.267 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 138 E C 1.427 178.033 176.600 0.010 0.000 0.998 138 E CA 1.167 57.579 56.400 0.020 0.000 0.830 138 E CB -0.161 29.553 29.700 0.023 0.000 0.751 138 E HN 0.501 nan 8.360 nan 0.000 0.491 139 A N -0.004 122.832 122.820 0.027 0.000 1.911 139 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 139 A C 1.861 179.424 177.584 -0.034 0.000 1.189 139 A CA 0.308 52.355 52.037 0.016 0.000 0.639 139 A CB -0.207 18.838 19.000 0.075 0.000 0.839 139 A HN 0.201 nan 8.150 nan 0.000 0.449 140 L N -0.286 120.921 121.223 -0.026 0.000 2.622 140 L HA 0.001 4.341 4.340 -0.000 0.000 0.233 140 L C 1.644 178.462 176.870 -0.086 0.000 1.156 140 L CA 0.034 54.816 54.840 -0.098 0.000 0.866 140 L CB -0.034 41.956 42.059 -0.115 0.000 0.980 140 L HN 0.279 nan 8.230 nan 0.000 0.448 141 L N -1.105 120.082 121.223 -0.061 0.000 2.537 141 L HA 0.325 4.665 4.340 -0.000 0.000 0.224 141 L C 1.462 178.297 176.870 -0.059 0.000 1.065 141 L CA 0.398 55.209 54.840 -0.048 0.000 0.860 141 L CB -0.232 41.810 42.059 -0.030 0.000 1.086 141 L HN 0.078 nan 8.230 nan 0.000 0.482 145 P HA -0.107 nan 4.420 nan 0.000 0.229 145 P C 1.558 178.798 177.300 -0.100 0.000 1.160 145 P CA 1.187 64.257 63.100 -0.051 0.000 0.777 145 P CB 0.392 32.060 31.700 -0.053 0.000 0.814 146 Q N -0.647 119.031 119.800 -0.204 0.000 2.515 146 Q HA -0.140 4.200 4.340 -0.000 0.000 0.212 146 Q C 0.065 175.811 176.000 -0.423 0.000 0.970 146 Q CA 1.420 57.023 55.803 -0.333 0.000 0.941 146 Q CB -1.131 27.342 28.738 -0.442 0.000 0.998 146 Q HN 0.475 nan 8.270 nan 0.000 0.518 147 H N -0.125 118.921 119.070 -0.041 0.000 2.492 147 H HA 0.255 4.811 4.556 -0.000 0.000 0.264 147 H C 1.113 176.395 175.328 -0.076 0.000 1.150 147 H CA -0.337 55.670 56.048 -0.068 0.000 0.962 147 H CB 0.859 30.552 29.762 -0.115 0.000 1.766 147 H HN 0.138 nan 8.280 nan 0.000 0.589 148 K N 1.289 121.697 120.400 0.013 0.000 2.218 148 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 148 K C 1.999 178.597 176.600 -0.004 0.000 1.046 148 K CA 1.232 57.515 56.287 -0.007 0.000 0.933 148 K CB 0.031 32.521 32.500 -0.016 0.000 0.728 148 K HN 0.381 nan 8.250 nan 0.000 0.454 149 A N 0.597 123.422 122.820 0.009 0.000 1.832 149 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 149 A C 2.219 179.790 177.584 -0.020 0.000 1.200 149 A CA 1.621 53.658 52.037 -0.000 0.000 0.610 149 A CB -1.006 18.001 19.000 0.011 0.000 0.842 149 A HN 0.227 nan 8.150 nan 0.000 0.444 150 V N -0.018 119.881 119.914 -0.026 0.000 2.295 150 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 150 V C 2.432 178.502 176.094 -0.041 0.000 1.049 150 V CA 2.485 64.739 62.300 -0.076 0.000 1.024 150 V CB -0.534 31.228 31.823 -0.101 0.000 0.648 150 V HN 0.318 nan 8.190 nan 0.000 0.447 151 V N 0.170 120.037 119.914 -0.078 0.000 2.380 151 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 151 V C 2.609 178.688 176.094 -0.025 0.000 1.063 151 V CA 2.519 64.756 62.300 -0.105 0.000 1.055 151 V CB -0.921 30.802 31.823 -0.165 0.000 0.657 151 V HN 0.623 nan 8.190 nan 0.000 0.455 152 Q N -0.268 119.516 119.800 -0.027 0.000 2.096 152 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 152 Q C 2.309 178.294 176.000 -0.024 0.000 0.982 152 Q CA 1.796 57.589 55.803 -0.016 0.000 0.850 152 Q CB -0.132 28.598 28.738 -0.013 0.000 0.901 152 Q HN 0.515 nan 8.270 nan 0.000 0.422 153 K N -0.164 120.211 120.400 -0.041 0.000 2.365 153 K HA 0.072 4.392 4.320 -0.000 0.000 0.197 153 K C 0.985 177.522 176.600 -0.106 0.000 1.042 153 K CA 0.426 56.675 56.287 -0.063 0.000 0.987 153 K CB 0.451 32.905 32.500 -0.077 0.000 0.779 153 K HN 0.084 nan 8.250 nan 0.000 0.484 154 L N 0.129 121.311 121.223 -0.070 0.000 3.218 154 L HA 0.304 4.644 4.340 -0.000 0.000 0.279 154 L C -0.695 176.127 176.870 -0.081 0.000 1.287 154 L CA -0.319 54.451 54.840 -0.116 0.000 1.024 154 L CB 0.724 42.791 42.059 0.013 0.000 1.409 154 L HN -0.113 nan 8.230 nan 0.000 0.580 155 S N -0.228 115.396 115.700 -0.127 0.000 2.548 155 S HA 0.492 4.962 4.470 -0.000 0.000 0.278 155 S C -0.737 173.902 174.600 0.065 0.000 1.150 155 S CA -0.786 57.435 58.200 0.037 0.000 0.907 155 S CB 2.547 65.810 63.200 0.104 0.000 1.108 155 S HN 0.198 nan 8.310 nan 0.000 0.459 156 R N 2.067 122.689 120.500 0.203 0.000 2.598 156 R HA 0.552 4.892 4.340 -0.000 0.000 0.279 156 R C -2.527 173.844 176.300 0.118 0.000 0.984 156 R CA -2.274 53.926 56.100 0.166 0.000 0.999 156 R CB 0.792 31.228 30.300 0.226 0.000 1.114 156 R HN 0.363 nan 8.270 nan 0.000 0.493 157 P HA -0.008 nan 4.420 nan 0.000 0.269 157 P C -0.671 176.666 177.300 0.060 0.000 1.215 157 P CA 0.134 63.271 63.100 0.061 0.000 0.780 157 P CB 0.572 32.300 31.700 0.047 0.000 0.898 158 E N 0.000 120.230 120.200 0.050 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.426 56.400 0.044 0.000 0.976 158 E CB 0.000 29.721 29.700 0.035 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440