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 2nyu_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYRSRSAFKL LEVNERHQIL RPGLRVLDCG AAPGAWSQVA VQKVNAAGTD DATA SEQUENCE PSSPVGFVLG VDLLHIFPLE GATFLCPADV TDPRTSQRIL EVLPGRRADV DATA SEQUENCE ILSDMAPNAT GFRDLDHDRL ISLCLTLLSV TPDILQPGGT FLCKTWAGSQ DATA SEQUENCE SRRLQRRLTE EFQNVRIIKX XXXXXXSSEV YFLATQYHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.393 174.600 -0.344 0.000 1.055 1 S CA 0.000 58.003 58.200 -0.328 0.000 1.107 1 S CB 0.000 63.041 63.200 -0.264 0.000 0.593 2 Y N 0.823 121.125 120.300 0.003 0.000 2.453 2 Y HA 0.547 5.108 4.550 0.018 0.000 0.326 2 Y C 1.578 177.456 175.900 -0.038 0.000 1.186 2 Y CA -0.834 57.227 58.100 -0.064 0.000 1.200 2 Y CB 0.985 39.309 38.460 -0.228 0.000 1.247 2 Y HN 0.417 nan 8.280 nan 0.000 0.482 3 R N 0.117 120.708 120.500 0.151 0.000 2.235 3 R HA 0.056 4.406 4.340 0.017 0.000 0.213 3 R C 0.059 176.394 176.300 0.059 0.000 1.059 3 R CA 0.825 56.971 56.100 0.076 0.000 0.997 3 R CB 0.205 30.540 30.300 0.058 0.000 0.884 3 R HN 0.459 nan 8.270 nan 0.000 0.462 4 S N -2.431 113.302 115.700 0.056 0.000 2.565 4 S HA 0.430 4.910 4.470 0.017 0.000 0.269 4 S C 0.456 175.062 174.600 0.009 0.000 1.153 4 S CA -0.250 57.971 58.200 0.035 0.000 0.835 4 S CB 1.486 64.685 63.200 -0.002 0.000 1.122 4 S HN 0.147 nan 8.310 nan 0.000 0.462 5 R N 1.097 121.649 120.500 0.087 0.000 2.193 5 R HA -0.043 4.307 4.340 0.017 0.000 0.229 5 R C 2.274 178.631 176.300 0.094 0.000 1.110 5 R CA 2.640 58.851 56.100 0.184 0.000 0.988 5 R CB -2.007 28.430 30.300 0.228 0.000 0.871 5 R HN 1.158 nan 8.270 nan 0.000 0.458 6 S N -0.000 115.731 115.700 0.053 0.000 2.442 6 S HA 0.031 4.511 4.470 0.017 0.000 0.236 6 S C 2.437 177.144 174.600 0.178 0.000 1.007 6 S CA 0.974 59.266 58.200 0.153 0.000 0.965 6 S CB -0.374 62.842 63.200 0.026 0.000 0.773 6 S HN 0.851 nan 8.310 nan 0.000 0.504 7 A N 1.690 124.398 122.820 -0.186 0.000 1.917 7 A HA -0.029 4.301 4.320 0.017 0.000 0.219 7 A C 1.835 179.063 177.584 -0.594 0.000 1.182 7 A CA 1.707 53.394 52.037 -0.583 0.000 0.633 7 A CB -1.144 17.051 19.000 -1.342 0.000 0.819 7 A HN 0.563 nan 8.150 nan 0.000 0.448 8 F N 0.264 120.135 119.950 -0.131 0.000 2.293 8 F HA -0.046 4.491 4.527 0.016 0.000 0.300 8 F C 2.226 177.978 175.800 -0.079 0.000 1.086 8 F CA 1.278 59.219 58.000 -0.098 0.000 1.375 8 F CB -0.267 38.722 39.000 -0.018 0.000 1.045 8 F HN 0.169 nan 8.300 nan 0.000 0.516 9 K N -0.143 120.312 120.400 0.092 0.000 2.103 9 K HA -0.104 4.226 4.320 0.017 0.000 0.204 9 K C 2.016 178.484 176.600 -0.220 0.000 1.052 9 K CA 1.019 57.328 56.287 0.037 0.000 0.945 9 K CB -0.547 32.077 32.500 0.205 0.000 0.722 9 K HN 0.219 nan 8.250 nan 0.000 0.443 10 L N 1.537 122.513 121.223 -0.412 0.000 2.072 10 L HA -0.044 4.306 4.340 0.017 0.000 0.205 10 L C 1.956 178.563 176.870 -0.438 0.000 1.079 10 L CA 1.237 55.634 54.840 -0.739 0.000 0.752 10 L CB -0.337 40.966 42.059 -1.260 0.000 0.906 10 L HN 0.060 nan 8.230 nan 0.000 0.436 11 L N -0.444 120.590 121.223 -0.315 0.000 2.013 11 L HA -0.247 4.103 4.340 0.017 0.000 0.212 11 L C 2.702 179.505 176.870 -0.113 0.000 1.073 11 L CA 1.709 56.443 54.840 -0.177 0.000 0.753 11 L CB -0.669 41.336 42.059 -0.091 0.000 0.890 11 L HN 0.391 nan 8.230 nan 0.000 0.432 12 E N -0.063 120.089 120.200 -0.081 0.000 2.051 12 E HA -0.190 4.170 4.350 0.017 0.000 0.192 12 E C 2.263 178.828 176.600 -0.059 0.000 0.991 12 E CA 1.617 57.990 56.400 -0.045 0.000 0.799 12 E CB 0.006 29.704 29.700 -0.003 0.000 0.748 12 E HN 0.289 nan 8.360 nan 0.000 0.449 13 V N 1.803 121.658 119.914 -0.099 0.000 2.287 13 V HA -0.294 3.836 4.120 0.017 0.000 0.248 13 V C 2.333 178.422 176.094 -0.008 0.000 1.053 13 V CA 2.142 64.425 62.300 -0.028 0.000 1.027 13 V CB -0.765 30.917 31.823 -0.235 0.000 0.646 13 V HN 0.279 nan 8.190 nan 0.000 0.447 14 N N 0.150 118.778 118.700 -0.120 0.000 2.142 14 N HA -0.204 4.546 4.740 0.017 0.000 0.186 14 N C 1.787 177.257 175.510 -0.067 0.000 1.023 14 N CA 1.627 54.621 53.050 -0.094 0.000 0.852 14 N CB -0.202 38.203 38.487 -0.138 0.000 0.998 14 N HN 0.537 nan 8.380 nan 0.000 0.424 15 E N 0.486 120.642 120.200 -0.073 0.000 2.085 15 E HA -0.131 4.229 4.350 0.017 0.000 0.194 15 E C 1.904 178.443 176.600 -0.102 0.000 0.994 15 E CA 1.463 57.822 56.400 -0.067 0.000 0.801 15 E CB -0.043 29.625 29.700 -0.053 0.000 0.743 15 E HN 0.366 nan 8.360 nan 0.000 0.453 16 R N -1.383 119.019 120.500 -0.164 0.000 2.093 16 R HA 0.036 4.386 4.340 0.017 0.000 0.224 16 R C 1.902 177.951 176.300 -0.418 0.000 1.101 16 R CA 1.381 57.276 56.100 -0.342 0.000 0.979 16 R CB -0.079 29.895 30.300 -0.543 0.000 0.877 16 R HN 0.375 nan 8.270 nan 0.000 0.441 17 H N -0.169 118.872 119.070 -0.049 0.000 2.827 17 H HA 0.191 4.757 4.556 0.016 0.000 0.269 17 H C -0.077 175.226 175.328 -0.041 0.000 1.031 17 H CA 0.010 56.033 56.048 -0.042 0.000 1.202 17 H CB 0.737 30.469 29.762 -0.050 0.000 1.511 17 H HN 0.132 nan 8.280 nan 0.000 0.517 18 Q N 0.760 120.579 119.800 0.031 0.000 2.459 18 Q HA -0.148 4.202 4.340 0.017 0.000 0.322 18 Q C 0.901 176.907 176.000 0.011 0.000 1.427 18 Q CA 0.524 56.330 55.803 0.005 0.000 0.861 18 Q CB -1.708 27.031 28.738 0.002 0.000 1.137 18 Q HN 0.640 nan 8.270 nan 0.000 0.394 19 I N -4.047 116.518 120.570 -0.008 0.000 3.783 19 I HA 0.167 4.347 4.170 0.017 0.000 0.310 19 I C 0.346 176.446 176.117 -0.029 0.000 1.274 19 I CA 0.124 61.413 61.300 -0.018 0.000 1.294 19 I CB 0.327 38.298 38.000 -0.048 0.000 1.051 19 I HN 0.084 nan 8.210 nan 0.000 0.435 20 L N 3.438 124.636 121.223 -0.041 0.000 2.333 20 L HA 0.647 4.996 4.340 0.017 0.000 0.280 20 L C -0.369 176.488 176.870 -0.021 0.000 1.004 20 L CA -0.588 54.230 54.840 -0.037 0.000 0.820 20 L CB 1.568 43.588 42.059 -0.065 0.000 1.247 20 L HN 0.305 nan 8.230 nan 0.000 0.416 21 R N 2.094 122.590 120.500 -0.007 0.000 2.764 21 R HA 0.679 5.029 4.340 0.017 0.000 0.270 21 R C -3.089 173.215 176.300 0.006 0.000 1.014 21 R CA -2.159 53.941 56.100 -0.000 0.000 0.904 21 R CB 1.129 31.431 30.300 0.004 0.000 1.236 21 R HN 0.119 nan 8.270 nan 0.000 0.466 22 P HA 0.025 nan 4.420 nan 0.000 0.264 22 P C 0.475 177.786 177.300 0.019 0.000 1.183 22 P CA 1.865 64.972 63.100 0.012 0.000 0.763 22 P CB 0.649 32.354 31.700 0.009 0.000 0.807 23 G N 1.774 110.590 108.800 0.027 0.000 2.199 23 G HA2 -0.234 3.736 3.960 0.017 0.000 0.254 23 G HA3 -0.234 3.736 3.960 0.017 0.000 0.254 23 G C 0.044 174.972 174.900 0.047 0.000 0.982 23 G CA -0.416 44.707 45.100 0.038 0.000 0.632 23 G HN 0.448 nan 8.290 nan 0.000 0.529 24 L N 0.598 121.847 121.223 0.043 0.000 2.417 24 L HA 0.450 4.800 4.340 0.017 0.000 0.268 24 L C 1.090 178.006 176.870 0.077 0.000 1.158 24 L CA -0.497 54.373 54.840 0.049 0.000 0.819 24 L CB 0.659 42.740 42.059 0.036 0.000 1.112 24 L HN 0.161 nan 8.230 nan 0.000 0.458 25 R N 1.848 122.398 120.500 0.084 0.000 2.254 25 R HA 0.509 4.859 4.340 0.017 0.000 0.318 25 R C -1.084 175.284 176.300 0.112 0.000 1.031 25 R CA -0.507 55.670 56.100 0.129 0.000 0.905 25 R CB 1.496 31.836 30.300 0.067 0.000 1.050 25 R HN 0.289 nan 8.270 nan 0.000 0.456 26 V N 4.831 124.831 119.914 0.144 0.000 2.487 26 V HA 0.281 4.411 4.120 0.017 0.000 0.298 26 V C -0.852 175.315 176.094 0.120 0.000 1.028 26 V CA -0.930 61.427 62.300 0.096 0.000 0.860 26 V CB 1.744 33.602 31.823 0.058 0.000 0.991 26 V HN 0.492 nan 8.190 nan 0.000 0.427 27 L N 4.073 125.353 121.223 0.095 0.000 2.295 27 L HA 0.723 5.073 4.340 0.017 0.000 0.285 27 L C -0.607 176.312 176.870 0.083 0.000 1.035 27 L CA 0.278 55.177 54.840 0.099 0.000 0.806 27 L CB 1.442 43.551 42.059 0.082 0.000 1.214 27 L HN 0.716 nan 8.230 nan 0.000 0.426 28 D N 4.248 124.711 120.400 0.105 0.000 2.462 28 D HA 0.314 4.964 4.640 0.017 0.000 0.245 28 D C -1.235 175.112 176.300 0.078 0.000 1.122 28 D CA -0.141 53.932 54.000 0.122 0.000 0.864 28 D CB 0.776 41.681 40.800 0.174 0.000 1.098 28 D HN 0.633 nan 8.370 nan 0.000 0.541 29 C N 2.618 121.935 119.300 0.029 0.000 2.369 29 C HA 0.796 5.265 4.460 0.017 0.000 0.358 29 C C 1.333 176.274 174.990 -0.082 0.000 1.274 29 C CA -0.037 58.972 59.018 -0.016 0.000 1.935 29 C CB 0.288 28.010 27.740 -0.028 0.000 2.431 29 C HN 0.902 nan 8.230 nan 0.000 0.545 30 G N 2.545 111.292 108.800 -0.088 0.000 2.298 30 G HA2 -0.026 3.944 3.960 0.017 0.000 0.287 30 G HA3 -0.026 3.944 3.960 0.017 0.000 0.287 30 G C 0.699 175.492 174.900 -0.179 0.000 1.075 30 G CA 0.336 45.350 45.100 -0.143 0.000 0.960 30 G HN 1.287 nan 8.290 nan 0.000 0.502 31 A N -0.778 121.968 122.820 -0.123 0.000 2.067 31 A HA 0.644 4.974 4.320 0.017 0.000 0.217 31 A C 1.929 179.394 177.584 -0.197 0.000 1.156 31 A CA 1.871 53.838 52.037 -0.118 0.000 0.683 31 A CB -0.041 18.951 19.000 -0.013 0.000 0.808 31 A HN 2.268 nan 8.150 nan 0.000 0.455 32 A N 0.703 123.392 122.820 -0.218 0.000 2.425 32 A HA 0.470 4.800 4.320 0.017 0.000 0.249 32 A C -0.557 176.930 177.584 -0.161 0.000 1.084 32 A CA -0.687 51.216 52.037 -0.222 0.000 0.781 32 A CB 0.072 18.955 19.000 -0.194 0.000 1.019 32 A HN 0.281 nan 8.150 nan 0.000 0.490 33 P HA 0.101 nan 4.420 nan 0.000 0.229 33 P C 0.731 177.950 177.300 -0.134 0.000 1.160 33 P CA 1.357 64.398 63.100 -0.098 0.000 0.777 33 P CB 0.384 32.076 31.700 -0.013 0.000 0.814 34 G N -1.048 107.688 108.800 -0.107 0.000 2.240 34 G HA2 0.007 3.977 3.960 0.017 0.000 0.181 34 G HA3 0.007 3.977 3.960 0.017 0.000 0.181 34 G C 0.942 175.890 174.900 0.080 0.000 1.028 34 G CA 0.140 45.209 45.100 -0.052 0.000 0.760 34 G HN 0.434 nan 8.290 nan 0.000 0.508 35 A N -0.193 122.667 122.820 0.067 0.000 1.898 35 A HA 0.170 4.500 4.320 0.017 0.000 0.216 35 A C 1.979 179.663 177.584 0.167 0.000 1.181 35 A CA 2.147 54.250 52.037 0.110 0.000 0.620 35 A CB -0.480 18.535 19.000 0.026 0.000 0.819 35 A HN 0.557 nan 8.150 nan 0.000 0.442 36 W N 0.617 121.852 121.300 -0.108 0.000 2.381 36 W HA -0.044 4.625 4.660 0.014 0.000 0.301 36 W C 2.785 179.275 176.519 -0.047 0.000 1.205 36 W CA 1.031 58.306 57.345 -0.117 0.000 1.285 36 W CB -1.113 28.284 29.460 -0.105 0.000 1.133 36 W HN 0.296 nan 8.180 nan 0.000 0.521 37 S N -0.148 115.708 115.700 0.260 0.000 2.383 37 S HA -0.243 4.237 4.470 0.017 0.000 0.229 37 S C 1.726 176.420 174.600 0.158 0.000 1.030 37 S CA 1.564 59.895 58.200 0.218 0.000 1.002 37 S CB -0.383 63.039 63.200 0.371 0.000 0.829 37 S HN 0.403 nan 8.310 nan 0.000 0.467 38 Q N 0.209 120.119 119.800 0.182 0.000 2.084 38 Q HA -0.074 4.276 4.340 0.017 0.000 0.202 38 Q C 2.298 178.397 176.000 0.164 0.000 0.978 38 Q CA 1.360 57.273 55.803 0.185 0.000 0.844 38 Q CB -0.310 28.598 28.738 0.284 0.000 0.898 38 Q HN 0.385 nan 8.270 nan 0.000 0.426 39 V N 0.964 120.935 119.914 0.095 0.000 2.343 39 V HA -0.284 3.846 4.120 0.017 0.000 0.247 39 V C 2.280 178.360 176.094 -0.024 0.000 1.051 39 V CA 1.832 64.126 62.300 -0.011 0.000 1.036 39 V CB -1.031 30.654 31.823 -0.230 0.000 0.654 39 V HN 0.394 nan 8.190 nan 0.000 0.451 40 A N -0.127 122.678 122.820 -0.025 0.000 1.877 40 A HA -0.168 4.162 4.320 0.017 0.000 0.216 40 A C 2.420 179.993 177.584 -0.017 0.000 1.186 40 A CA 2.125 54.144 52.037 -0.030 0.000 0.620 40 A CB -0.779 18.217 19.000 -0.007 0.000 0.822 40 A HN 0.316 nan 8.150 nan 0.000 0.443 41 V N -0.027 119.882 119.914 -0.008 0.000 2.252 41 V HA -0.396 3.734 4.120 0.017 0.000 0.249 41 V C 2.705 178.791 176.094 -0.013 0.000 1.056 41 V CA 2.541 64.823 62.300 -0.030 0.000 1.022 41 V CB -1.064 30.741 31.823 -0.030 0.000 0.641 41 V HN 0.682 nan 8.190 nan 0.000 0.445 42 Q N -0.360 119.447 119.800 0.012 0.000 2.045 42 Q HA -0.226 4.124 4.340 0.017 0.000 0.206 42 Q C 2.373 178.375 176.000 0.003 0.000 0.991 42 Q CA 1.669 57.481 55.803 0.016 0.000 0.851 42 Q CB -0.247 28.519 28.738 0.046 0.000 0.911 42 Q HN 0.486 nan 8.270 nan 0.000 0.418 43 K N 0.129 120.525 120.400 -0.006 0.000 2.217 43 K HA -0.043 4.287 4.320 0.017 0.000 0.202 43 K C 1.942 178.535 176.600 -0.012 0.000 1.051 43 K CA 1.156 57.434 56.287 -0.015 0.000 0.952 43 K CB -0.045 32.432 32.500 -0.037 0.000 0.736 43 K HN 0.299 nan 8.250 nan 0.000 0.453 44 V N -0.994 118.914 119.914 -0.011 0.000 3.596 44 V HA 0.172 4.302 4.120 0.017 0.000 0.289 44 V C 0.263 176.358 176.094 0.003 0.000 1.336 44 V CA 0.200 62.500 62.300 0.000 0.000 1.137 44 V CB -1.022 30.807 31.823 0.011 0.000 0.966 44 V HN 0.310 nan 8.190 nan 0.000 0.428 45 N N 0.205 118.903 118.700 -0.005 0.000 2.735 45 N HA -0.256 4.494 4.740 0.017 0.000 0.248 45 N C 0.858 176.361 175.510 -0.012 0.000 1.083 45 N CA 1.039 54.085 53.050 -0.005 0.000 0.703 45 N CB -1.183 37.306 38.487 0.002 0.000 1.005 45 N HN 0.842 nan 8.380 nan 0.000 0.550 46 A N -0.586 122.215 122.820 -0.031 0.000 2.066 46 A HA 0.329 4.659 4.320 0.017 0.000 0.218 46 A C 2.166 179.701 177.584 -0.081 0.000 1.157 46 A CA 1.559 53.557 52.037 -0.064 0.000 0.670 46 A CB -0.430 18.492 19.000 -0.130 0.000 0.804 46 A HN 0.743 nan 8.150 nan 0.000 0.453 47 A N -1.421 121.361 122.820 -0.064 0.000 2.238 47 A HA 0.413 4.743 4.320 0.017 0.000 0.208 47 A C 1.740 179.306 177.584 -0.031 0.000 1.177 47 A CA 1.049 53.053 52.037 -0.055 0.000 0.804 47 A CB -0.995 17.977 19.000 -0.047 0.000 0.823 47 A HN 1.767 nan 8.150 nan 0.000 0.482 48 G N -0.849 107.939 108.800 -0.020 0.000 2.225 48 G HA2 -0.327 3.643 3.960 0.017 0.000 0.267 48 G HA3 -0.327 3.643 3.960 0.017 0.000 0.267 48 G C 0.807 175.703 174.900 -0.007 0.000 1.024 48 G CA 1.006 46.102 45.100 -0.008 0.000 0.784 48 G HN 0.566 nan 8.290 nan 0.000 0.507 49 T N -0.856 113.692 114.554 -0.010 0.000 2.881 49 T HA -0.005 4.355 4.350 0.017 0.000 0.270 49 T C 0.983 175.680 174.700 -0.004 0.000 1.068 49 T CA 1.553 63.648 62.100 -0.008 0.000 1.131 49 T CB 0.073 68.936 68.868 -0.008 0.000 0.871 49 T HN 0.597 nan 8.240 nan 0.000 0.479 50 D N 1.398 121.797 120.400 -0.002 0.000 2.427 50 D HA 0.266 4.916 4.640 0.017 0.000 0.226 50 D C -2.039 174.262 176.300 0.001 0.000 1.076 50 D CA -2.857 51.143 54.000 0.000 0.000 0.849 50 D CB 1.690 42.491 40.800 0.001 0.000 1.052 50 D HN -0.072 nan 8.370 nan 0.000 0.515 51 P HA -0.092 nan 4.420 nan 0.000 0.222 51 P C 0.986 178.288 177.300 0.004 0.000 1.147 51 P CA 0.781 63.882 63.100 0.003 0.000 0.790 51 P CB 0.165 31.866 31.700 0.002 0.000 0.780 52 S N -3.225 112.477 115.700 0.004 0.000 2.593 52 S HA 0.159 4.639 4.470 0.017 0.000 0.217 52 S C 0.863 175.466 174.600 0.005 0.000 0.966 52 S CA -0.104 58.099 58.200 0.004 0.000 0.914 52 S CB -0.411 62.791 63.200 0.003 0.000 0.776 52 S HN -0.111 nan 8.310 nan 0.000 0.523 53 S N 2.681 118.385 115.700 0.006 0.000 2.536 53 S HA 0.643 5.123 4.470 0.017 0.000 0.298 53 S C -2.823 171.783 174.600 0.010 0.000 1.083 53 S CA -1.276 56.928 58.200 0.007 0.000 0.995 53 S CB 1.491 64.695 63.200 0.006 0.000 1.058 53 S HN 0.129 nan 8.310 nan 0.000 0.488 54 P HA 0.070 nan 4.420 nan 0.000 0.267 54 P C -1.147 176.165 177.300 0.021 0.000 1.201 54 P CA -0.184 62.926 63.100 0.018 0.000 0.775 54 P CB 0.299 32.010 31.700 0.019 0.000 0.854 55 V N 2.947 122.878 119.914 0.028 0.000 2.350 55 V HA 0.477 4.607 4.120 0.017 0.000 0.276 55 V C 1.110 177.239 176.094 0.058 0.000 1.028 55 V CA -0.054 62.267 62.300 0.034 0.000 0.860 55 V CB 0.748 32.591 31.823 0.033 0.000 0.990 55 V HN 0.758 nan 8.190 nan 0.000 0.453 56 G N 3.039 111.871 108.800 0.055 0.000 2.531 56 G HA2 0.589 4.559 3.960 0.017 0.000 0.253 56 G HA3 0.589 4.559 3.960 0.017 0.000 0.253 56 G C -1.242 173.752 174.900 0.156 0.000 1.439 56 G CA -0.259 44.895 45.100 0.090 0.000 1.056 56 G HN 0.515 nan 8.290 nan 0.000 0.555 57 F N -1.507 118.432 119.950 -0.018 0.000 2.615 57 F HA 0.540 5.077 4.527 0.016 0.000 0.312 57 F C -1.112 174.670 175.800 -0.030 0.000 1.119 57 F CA -0.729 57.255 58.000 -0.028 0.000 0.979 57 F CB 2.266 41.252 39.000 -0.022 0.000 1.266 57 F HN 0.333 nan 8.300 nan 0.000 0.444 58 V N 6.407 126.074 119.914 -0.411 0.000 2.482 58 V HA 0.473 4.603 4.120 0.017 0.000 0.295 58 V C -1.428 174.485 176.094 -0.303 0.000 1.026 58 V CA -0.634 61.545 62.300 -0.201 0.000 0.856 58 V CB 1.640 33.357 31.823 -0.178 0.000 1.001 58 V HN 0.593 nan 8.190 nan 0.000 0.424 59 L N 5.239 126.470 121.223 0.012 0.000 2.319 59 L HA 0.937 5.287 4.340 0.017 0.000 0.281 59 L C 0.317 177.257 176.870 0.117 0.000 1.005 59 L CA 0.129 55.005 54.840 0.061 0.000 0.828 59 L CB 1.369 43.583 42.059 0.258 0.000 1.227 59 L HN 0.652 nan 8.230 nan 0.000 0.415 60 G N 4.293 113.220 108.800 0.212 0.000 2.389 60 G HA2 0.631 4.601 3.960 0.017 0.000 0.328 60 G HA3 0.631 4.601 3.960 0.017 0.000 0.328 60 G C -1.491 173.583 174.900 0.289 0.000 1.133 60 G CA -0.484 44.828 45.100 0.354 0.000 0.891 60 G HN 0.528 nan 8.290 nan 0.000 0.485 61 V N 1.822 121.817 119.914 0.135 0.000 2.709 61 V HA 0.627 4.757 4.120 0.017 0.000 0.308 61 V C -0.954 175.140 176.094 0.000 0.000 1.062 61 V CA -0.801 61.542 62.300 0.073 0.000 0.901 61 V CB 2.029 33.889 31.823 0.061 0.000 1.003 61 V HN 0.811 nan 8.190 nan 0.000 0.425 62 D N 1.888 122.270 120.400 -0.031 0.000 2.655 62 D HA 0.377 5.027 4.640 0.017 0.000 0.229 62 D C 0.678 176.949 176.300 -0.048 0.000 1.229 62 D CA -0.576 53.386 54.000 -0.064 0.000 0.807 62 D CB 2.682 43.409 40.800 -0.122 0.000 1.514 62 D HN 0.341 nan 8.370 nan 0.000 0.444 63 L N 0.897 122.095 121.223 -0.042 0.000 2.129 63 L HA -0.058 4.292 4.340 0.017 0.000 0.212 63 L C 0.967 177.817 176.870 -0.032 0.000 1.087 63 L CA 1.169 55.991 54.840 -0.029 0.000 0.757 63 L CB -0.286 41.759 42.059 -0.023 0.000 0.896 63 L HN 0.190 nan 8.230 nan 0.000 0.434 64 L N -1.679 119.511 121.223 -0.054 0.000 2.352 64 L HA 0.287 4.637 4.340 0.017 0.000 0.269 64 L C 0.137 176.957 176.870 -0.082 0.000 1.034 64 L CA -1.028 53.781 54.840 -0.051 0.000 0.806 64 L CB 0.995 43.020 42.059 -0.056 0.000 1.244 64 L HN -0.050 nan 8.230 nan 0.000 0.447 65 H N 1.551 120.519 119.070 -0.170 0.000 2.928 65 H HA 0.304 4.870 4.556 0.017 0.000 0.338 65 H C -0.912 174.219 175.328 -0.328 0.000 1.047 65 H CA 0.343 56.240 56.048 -0.252 0.000 1.435 65 H CB 0.411 29.983 29.762 -0.317 0.000 1.428 65 H HN 0.316 nan 8.280 nan 0.000 0.590 66 I N 6.133 126.102 120.570 -1.002 0.000 2.389 66 I HA 0.141 4.321 4.170 0.017 0.000 0.288 66 I C -0.486 175.003 176.117 -1.047 0.000 0.999 66 I CA -0.676 60.058 61.300 -0.942 0.000 1.129 66 I CB 0.853 38.179 38.000 -1.123 0.000 1.288 66 I HN 0.475 nan 8.210 nan 0.000 0.444 67 F N 6.842 126.466 119.950 -0.544 0.000 2.572 67 F HA 0.200 4.737 4.527 0.016 0.000 0.370 67 F C -1.627 174.163 175.800 -0.017 0.000 1.103 67 F CA -1.282 56.610 58.000 -0.180 0.000 1.286 67 F CB -0.213 38.774 39.000 -0.022 0.000 1.105 67 F HN 0.241 nan 8.300 nan 0.000 0.583 68 P HA 0.092 nan 4.420 nan 0.000 0.267 68 P C -1.090 176.400 177.300 0.317 0.000 1.201 68 P CA 0.057 63.348 63.100 0.319 0.000 0.775 68 P CB 0.525 32.350 31.700 0.208 0.000 0.854 69 L N 0.312 121.705 121.223 0.283 0.000 2.464 69 L HA 0.546 4.896 4.340 0.017 0.000 0.266 69 L C -0.242 176.621 176.870 -0.012 0.000 0.965 69 L CA -0.663 54.276 54.840 0.165 0.000 0.833 69 L CB 1.380 43.621 42.059 0.304 0.000 1.296 69 L HN 0.386 nan 8.230 nan 0.000 0.405 70 E N 2.711 122.906 120.200 -0.010 0.000 2.415 70 E HA 0.441 4.801 4.350 0.017 0.000 0.260 70 E C 1.077 177.619 176.600 -0.097 0.000 1.016 70 E CA 0.235 56.604 56.400 -0.051 0.000 0.924 70 E CB -0.048 29.636 29.700 -0.027 0.000 0.961 70 E HN 1.978 nan 8.360 nan 0.000 0.459 71 G N 0.346 109.057 108.800 -0.149 0.000 2.176 71 G HA2 0.173 4.143 3.960 0.017 0.000 0.253 71 G HA3 0.173 4.143 3.960 0.017 0.000 0.253 71 G C 0.508 175.208 174.900 -0.333 0.000 0.979 71 G CA 0.535 45.515 45.100 -0.200 0.000 0.641 71 G HN 1.976 nan 8.290 nan 0.000 0.530 72 A N -0.383 122.191 122.820 -0.409 0.000 2.365 72 A HA 0.883 5.213 4.320 0.017 0.000 0.318 72 A C 0.079 177.197 177.584 -0.777 0.000 1.091 72 A CA 0.384 52.023 52.037 -0.663 0.000 0.763 72 A CB 1.485 20.008 19.000 -0.795 0.000 1.248 72 A HN 0.645 nan 8.150 nan 0.000 0.442 73 T N 1.656 115.772 114.554 -0.730 0.000 2.902 73 T HA 0.673 5.033 4.350 0.017 0.000 0.283 73 T C -1.107 173.274 174.700 -0.531 0.000 1.009 73 T CA 0.207 62.016 62.100 -0.485 0.000 1.051 73 T CB 0.311 69.073 68.868 -0.177 0.000 0.999 73 T HN 0.327 nan 8.240 nan 0.000 0.474 74 F N 1.559 121.495 119.950 -0.024 0.000 2.551 74 F HA 0.569 5.105 4.527 0.016 0.000 0.316 74 F C -0.368 175.426 175.800 -0.011 0.000 1.089 74 F CA -1.419 56.564 58.000 -0.028 0.000 0.915 74 F CB 1.329 40.288 39.000 -0.069 0.000 1.186 74 F HN 0.226 nan 8.300 nan 0.000 0.456 75 L N 4.097 125.446 121.223 0.211 0.000 2.294 75 L HA 0.695 5.045 4.340 0.017 0.000 0.283 75 L C -1.054 175.861 176.870 0.075 0.000 1.015 75 L CA -0.490 54.420 54.840 0.116 0.000 0.831 75 L CB 0.952 43.065 42.059 0.091 0.000 1.217 75 L HN 0.801 nan 8.230 nan 0.000 0.420 76 C N 1.606 120.938 119.300 0.052 0.000 3.113 76 C HA 0.596 5.066 4.460 0.017 0.000 0.376 76 C C -2.661 172.348 174.990 0.031 0.000 1.077 76 C CA -1.474 57.550 59.018 0.011 0.000 1.253 76 C CB 1.185 28.888 27.740 -0.061 0.000 1.637 76 C HN 0.620 nan 8.230 nan 0.000 0.535 77 P HA 0.524 nan 4.420 nan 0.000 0.276 77 P C -0.485 176.821 177.300 0.010 0.000 1.235 77 P CA 0.524 63.628 63.100 0.005 0.000 0.772 77 P CB 1.211 32.913 31.700 0.003 0.000 0.871 78 A N 2.205 125.028 122.820 0.005 0.000 2.456 78 A HA 0.329 4.659 4.320 0.017 0.000 0.288 78 A C -1.001 176.587 177.584 0.007 0.000 1.042 78 A CA -0.666 51.379 52.037 0.012 0.000 0.738 78 A CB 1.078 20.093 19.000 0.025 0.000 1.266 78 A HN 0.493 nan 8.150 nan 0.000 0.407 79 D N 2.966 123.371 120.400 0.008 0.000 2.352 79 D HA 0.254 4.904 4.640 0.017 0.000 0.245 79 D C 1.194 177.502 176.300 0.013 0.000 1.224 79 D CA -0.020 53.984 54.000 0.007 0.000 0.879 79 D CB 1.130 41.935 40.800 0.007 0.000 1.057 79 D HN 0.166 nan 8.370 nan 0.000 0.491 80 V N 3.447 123.367 119.914 0.011 0.000 2.660 80 V HA -0.254 3.876 4.120 0.017 0.000 0.257 80 V C 2.313 178.423 176.094 0.026 0.000 1.088 80 V CA 2.416 64.729 62.300 0.020 0.000 1.106 80 V CB -0.916 30.916 31.823 0.016 0.000 0.686 80 V HN 0.815 nan 8.190 nan 0.000 0.481 81 T N -3.323 111.244 114.554 0.021 0.000 3.107 81 T HA 0.032 4.392 4.350 0.017 0.000 0.249 81 T C 0.538 175.251 174.700 0.022 0.000 1.096 81 T CA -0.019 62.096 62.100 0.024 0.000 1.012 81 T CB -0.126 68.755 68.868 0.022 0.000 0.977 81 T HN 0.389 nan 8.240 nan 0.000 0.527 82 D N 1.982 122.394 120.400 0.020 0.000 2.280 82 D HA 0.297 4.947 4.640 0.017 0.000 0.243 82 D C -1.679 174.633 176.300 0.020 0.000 1.129 82 D CA -2.470 51.541 54.000 0.018 0.000 0.848 82 D CB 2.076 42.886 40.800 0.016 0.000 1.107 82 D HN -0.093 nan 8.370 nan 0.000 0.471 83 P HA -0.209 nan 4.420 nan 0.000 0.219 83 P C 1.279 178.591 177.300 0.019 0.000 1.153 83 P CA 1.230 64.341 63.100 0.019 0.000 0.865 83 P CB 0.182 31.891 31.700 0.016 0.000 0.788 84 R N -0.924 119.587 120.500 0.018 0.000 2.115 84 R HA -0.075 4.275 4.340 0.017 0.000 0.230 84 R C 1.720 178.033 176.300 0.021 0.000 1.111 84 R CA 1.782 57.893 56.100 0.018 0.000 0.976 84 R CB -0.666 29.643 30.300 0.016 0.000 0.870 84 R HN 0.129 nan 8.270 nan 0.000 0.445 85 T N 0.187 114.755 114.554 0.024 0.000 2.777 85 T HA -0.062 4.298 4.350 0.017 0.000 0.266 85 T C 1.894 176.613 174.700 0.031 0.000 1.040 85 T CA 1.536 63.653 62.100 0.029 0.000 1.141 85 T CB -0.125 68.760 68.868 0.028 0.000 0.868 85 T HN 0.248 nan 8.240 nan 0.000 0.444 86 S N 1.422 117.139 115.700 0.029 0.000 2.359 86 S HA -0.158 4.322 4.470 0.017 0.000 0.224 86 S C 2.244 176.859 174.600 0.024 0.000 1.035 86 S CA 0.951 59.169 58.200 0.030 0.000 1.018 86 S CB -0.355 62.862 63.200 0.029 0.000 0.876 86 S HN 0.385 nan 8.310 nan 0.000 0.448 87 Q N 0.972 120.784 119.800 0.021 0.000 2.124 87 Q HA -0.043 4.307 4.340 0.017 0.000 0.202 87 Q C 2.607 178.617 176.000 0.016 0.000 0.977 87 Q CA 0.908 56.721 55.803 0.016 0.000 0.850 87 Q CB -0.375 28.372 28.738 0.014 0.000 0.901 87 Q HN 0.415 nan 8.270 nan 0.000 0.429 88 R N 0.193 120.706 120.500 0.022 0.000 2.066 88 R HA -0.008 4.342 4.340 0.017 0.000 0.232 88 R C 2.473 178.790 176.300 0.029 0.000 1.131 88 R CA 0.997 57.113 56.100 0.026 0.000 0.955 88 R CB -1.149 29.171 30.300 0.033 0.000 0.851 88 R HN 0.406 nan 8.270 nan 0.000 0.432 89 I N 0.726 121.317 120.570 0.034 0.000 2.087 89 I HA -0.342 3.838 4.170 0.017 0.000 0.240 89 I C 2.424 178.547 176.117 0.011 0.000 1.054 89 I CA 1.903 63.226 61.300 0.038 0.000 1.311 89 I CB -0.485 37.541 38.000 0.043 0.000 1.024 89 I HN 0.157 nan 8.210 nan 0.000 0.402 90 L N 0.055 121.281 121.223 0.005 0.000 2.042 90 L HA -0.241 4.109 4.340 0.017 0.000 0.210 90 L C 2.470 179.322 176.870 -0.031 0.000 1.076 90 L CA 1.544 56.376 54.840 -0.013 0.000 0.749 90 L CB -0.705 41.352 42.059 -0.003 0.000 0.893 90 L HN 0.302 nan 8.230 nan 0.000 0.432 91 E N -0.613 119.577 120.200 -0.017 0.000 2.204 91 E HA -0.164 4.196 4.350 0.017 0.000 0.195 91 E C 2.172 178.749 176.600 -0.040 0.000 0.990 91 E CA 0.993 57.380 56.400 -0.022 0.000 0.821 91 E CB 0.081 29.778 29.700 -0.004 0.000 0.750 91 E HN 0.311 nan 8.360 nan 0.000 0.477 92 V N 0.969 120.861 119.914 -0.037 0.000 2.685 92 V HA -0.012 4.118 4.120 0.017 0.000 0.244 92 V C 1.027 176.979 176.094 -0.236 0.000 1.054 92 V CA 0.341 62.618 62.300 -0.038 0.000 1.076 92 V CB 0.004 31.868 31.823 0.068 0.000 0.725 92 V HN 0.142 nan 8.190 nan 0.000 0.467 93 L N 1.978 123.047 121.223 -0.258 0.000 2.455 93 L HA 0.199 4.549 4.340 0.017 0.000 0.272 93 L C -2.163 174.432 176.870 -0.459 0.000 1.174 93 L CA -1.510 53.039 54.840 -0.485 0.000 0.869 93 L CB -0.062 41.866 42.059 -0.219 0.000 1.130 93 L HN 0.085 nan 8.230 nan 0.000 0.474 94 P HA -0.056 nan 4.420 nan 0.000 0.261 94 P C 0.746 177.933 177.300 -0.188 0.000 1.173 94 P CA 0.818 63.719 63.100 -0.331 0.000 0.760 94 P CB 0.515 32.037 31.700 -0.297 0.000 0.783 95 G N 3.692 112.419 108.800 -0.121 0.000 2.187 95 G HA2 -0.393 3.577 3.960 0.017 0.000 0.261 95 G HA3 -0.393 3.577 3.960 0.017 0.000 0.261 95 G C 0.589 175.451 174.900 -0.064 0.000 1.000 95 G CA 0.440 45.496 45.100 -0.074 0.000 0.718 95 G HN 0.662 nan 8.290 nan 0.000 0.519 96 R N -2.290 118.159 120.500 -0.085 0.000 3.741 96 R HA -0.204 4.146 4.340 0.017 0.000 0.292 96 R C 0.526 176.801 176.300 -0.041 0.000 1.176 96 R CA 1.764 57.827 56.100 -0.062 0.000 0.794 96 R CB -0.863 29.415 30.300 -0.037 0.000 1.213 96 R HN 0.569 nan 8.270 nan 0.000 0.494 97 R N -0.827 119.644 120.500 -0.049 0.000 2.707 97 R HA 0.679 5.029 4.340 0.017 0.000 0.272 97 R C -0.799 175.494 176.300 -0.013 0.000 1.011 97 R CA -0.364 55.727 56.100 -0.015 0.000 0.893 97 R CB 1.917 32.219 30.300 0.003 0.000 1.233 97 R HN 0.128 nan 8.270 nan 0.000 0.464 98 A N 0.714 123.546 122.820 0.019 0.000 2.325 98 A HA 0.449 4.779 4.320 0.017 0.000 0.333 98 A C 0.037 177.652 177.584 0.051 0.000 1.155 98 A CA -0.498 51.562 52.037 0.038 0.000 0.814 98 A CB 0.702 19.735 19.000 0.055 0.000 1.206 98 A HN 0.653 nan 8.150 nan 0.000 0.482 99 D N 0.046 120.480 120.400 0.057 0.000 2.327 99 D HA 0.146 4.796 4.640 0.017 0.000 0.205 99 D C -0.187 176.158 176.300 0.075 0.000 0.989 99 D CA 1.213 55.253 54.000 0.066 0.000 0.873 99 D CB 0.639 41.473 40.800 0.056 0.000 0.955 99 D HN 0.197 nan 8.370 nan 0.000 0.515 100 V N 1.725 121.677 119.914 0.065 0.000 2.668 100 V HA 0.329 4.459 4.120 0.017 0.000 0.304 100 V C -0.463 175.656 176.094 0.043 0.000 1.071 100 V CA -0.697 61.634 62.300 0.052 0.000 0.894 100 V CB 2.771 34.605 31.823 0.018 0.000 1.008 100 V HN -0.113 nan 8.190 nan 0.000 0.425 101 I N 5.613 126.205 120.570 0.036 0.000 2.339 101 I HA 0.469 4.649 4.170 0.017 0.000 0.290 101 I C -0.583 175.448 176.117 -0.142 0.000 0.994 101 I CA -0.374 60.914 61.300 -0.019 0.000 1.191 101 I CB 1.419 39.440 38.000 0.035 0.000 1.343 101 I HN 0.344 nan 8.210 nan 0.000 0.458 102 L N 5.322 126.503 121.223 -0.069 0.000 2.325 102 L HA 0.561 4.911 4.340 0.017 0.000 0.278 102 L C 0.025 176.906 176.870 0.018 0.000 1.023 102 L CA -0.402 54.434 54.840 -0.006 0.000 0.811 102 L CB 1.780 43.919 42.059 0.134 0.000 1.249 102 L HN 0.513 nan 8.230 nan 0.000 0.431 103 S N 0.545 116.262 115.700 0.028 0.000 2.672 103 S HA 0.299 4.779 4.470 0.017 0.000 0.291 103 S C -0.648 173.883 174.600 -0.115 0.000 1.145 103 S CA -0.527 57.630 58.200 -0.070 0.000 1.013 103 S CB 1.374 64.461 63.200 -0.189 0.000 1.017 103 S HN 0.699 nan 8.310 nan 0.000 0.487 104 D N 4.077 124.243 120.400 -0.391 0.000 2.623 104 D HA 0.310 4.960 4.640 0.017 0.000 0.252 104 D C 0.179 176.232 176.300 -0.412 0.000 1.294 104 D CA -0.110 53.517 54.000 -0.621 0.000 0.824 104 D CB 0.147 40.116 40.800 -1.386 0.000 1.070 104 D HN 0.579 nan 8.370 nan 0.000 0.487 105 M N 0.921 120.350 119.600 -0.285 0.000 2.248 105 M HA 0.387 4.877 4.480 0.017 0.000 0.337 105 M C 0.053 176.196 176.300 -0.261 0.000 1.121 105 M CA 0.195 55.363 55.300 -0.220 0.000 1.155 105 M CB 1.217 33.729 32.600 -0.148 0.000 1.514 105 M HN 0.095 nan 8.290 nan 0.000 0.452 106 A N 3.737 126.441 122.820 -0.193 0.000 2.574 106 A HA 0.841 5.171 4.320 0.017 0.000 0.297 106 A C -2.669 174.908 177.584 -0.012 0.000 1.062 106 A CA -1.170 50.749 52.037 -0.198 0.000 0.686 106 A CB 0.943 19.845 19.000 -0.164 0.000 1.285 106 A HN 0.592 nan 8.150 nan 0.000 0.403 107 P HA 0.214 nan 4.420 nan 0.000 0.274 107 P C -0.747 176.659 177.300 0.177 0.000 1.256 107 P CA -0.577 62.599 63.100 0.127 0.000 0.795 107 P CB 0.383 32.183 31.700 0.166 0.000 1.038 108 N N -0.304 118.464 118.700 0.112 0.000 2.447 108 N HA 0.176 4.926 4.740 0.017 0.000 0.263 108 N C 0.169 175.742 175.510 0.105 0.000 1.226 108 N CA 0.177 53.284 53.050 0.094 0.000 0.906 108 N CB 0.198 38.719 38.487 0.057 0.000 1.060 108 N HN 0.484 nan 8.380 nan 0.000 0.468 109 A N 1.682 124.545 122.820 0.073 0.000 2.440 109 A HA 0.252 4.582 4.320 0.017 0.000 0.251 109 A C 1.259 178.848 177.584 0.008 0.000 1.089 109 A CA -0.031 52.006 52.037 -0.000 0.000 0.779 109 A CB 0.098 19.054 19.000 -0.074 0.000 1.022 109 A HN 0.754 nan 8.150 nan 0.000 0.492 110 T N -1.435 113.129 114.554 0.017 0.000 2.975 110 T HA 0.449 4.809 4.350 0.017 0.000 0.257 110 T C 1.310 176.018 174.700 0.013 0.000 1.003 110 T CA 1.028 63.182 62.100 0.090 0.000 0.932 110 T CB 0.216 69.227 68.868 0.238 0.000 1.087 110 T HN 2.376 nan 8.240 nan 0.000 0.512 111 G N 1.215 109.944 108.800 -0.118 0.000 2.195 111 G HA2 -0.192 3.778 3.960 0.017 0.000 0.246 111 G HA3 -0.192 3.778 3.960 0.017 0.000 0.246 111 G C -0.179 174.455 174.900 -0.442 0.000 0.984 111 G CA -0.202 44.724 45.100 -0.289 0.000 0.633 111 G HN 0.537 nan 8.290 nan 0.000 0.525 112 F N 1.862 121.738 119.950 -0.123 0.000 2.350 112 F HA 0.551 5.087 4.527 0.015 0.000 0.365 112 F C 1.744 177.427 175.800 -0.196 0.000 1.122 112 F CA -0.664 57.261 58.000 -0.124 0.000 1.139 112 F CB 0.929 39.880 39.000 -0.081 0.000 1.220 112 F HN -0.030 nan 8.300 nan 0.000 0.499 113 R N 0.843 121.247 120.500 -0.161 0.000 2.057 113 R HA -0.091 4.259 4.340 0.017 0.000 0.229 113 R C 1.199 177.138 176.300 -0.602 0.000 1.136 113 R CA 1.315 57.153 56.100 -0.436 0.000 0.952 113 R CB -0.147 29.922 30.300 -0.385 0.000 0.848 113 R HN 0.463 nan 8.270 nan 0.000 0.430 114 D N 1.021 121.266 120.400 -0.259 0.000 2.123 114 D HA -0.157 4.493 4.640 0.017 0.000 0.196 114 D C 1.797 178.090 176.300 -0.012 0.000 0.992 114 D CA 0.896 54.841 54.000 -0.093 0.000 0.833 114 D CB -0.185 40.621 40.800 0.009 0.000 0.954 114 D HN 0.007 nan 8.370 nan 0.000 0.455 115 L N 0.941 122.170 121.223 0.009 0.000 2.017 115 L HA -0.139 4.211 4.340 0.017 0.000 0.208 115 L C 1.357 178.280 176.870 0.088 0.000 1.073 115 L CA 1.844 56.713 54.840 0.049 0.000 0.745 115 L CB -0.523 41.560 42.059 0.041 0.000 0.894 115 L HN -0.148 nan 8.230 nan 0.000 0.432 116 D N -1.269 119.172 120.400 0.068 0.000 2.117 116 D HA -0.190 4.460 4.640 0.017 0.000 0.197 116 D C 2.054 178.619 176.300 0.441 0.000 0.987 116 D CA 1.736 55.850 54.000 0.191 0.000 0.829 116 D CB -0.263 40.544 40.800 0.010 0.000 0.961 116 D HN 0.588 nan 8.370 nan 0.000 0.460 117 H N 0.069 119.307 119.070 0.280 0.000 2.326 117 H HA -0.070 4.496 4.556 0.018 0.000 0.301 117 H C 1.433 176.883 175.328 0.203 0.000 1.081 117 H CA 0.908 57.161 56.048 0.342 0.000 1.334 117 H CB 0.259 30.149 29.762 0.214 0.000 1.385 117 H HN 0.041 nan 8.280 nan 0.000 0.504 118 D N 0.406 120.968 120.400 0.270 0.000 2.144 118 D HA -0.085 4.565 4.640 0.017 0.000 0.200 118 D C 2.144 178.523 176.300 0.131 0.000 0.978 118 D CA 0.753 54.852 54.000 0.165 0.000 0.833 118 D CB -0.141 40.729 40.800 0.116 0.000 0.961 118 D HN 0.275 nan 8.370 nan 0.000 0.470 119 R N -0.127 120.461 120.500 0.146 0.000 2.096 119 R HA -0.085 4.265 4.340 0.017 0.000 0.235 119 R C 2.122 178.470 176.300 0.080 0.000 1.127 119 R CA 0.451 56.616 56.100 0.109 0.000 0.968 119 R CB -0.311 30.062 30.300 0.122 0.000 0.861 119 R HN 0.138 nan 8.270 nan 0.000 0.440 120 L N 1.158 122.436 121.223 0.093 0.000 2.017 120 L HA -0.157 4.193 4.340 0.017 0.000 0.208 120 L C 1.952 178.793 176.870 -0.050 0.000 1.073 120 L CA 1.697 56.494 54.840 -0.071 0.000 0.745 120 L CB -0.519 41.360 42.059 -0.300 0.000 0.894 120 L HN 0.071 nan 8.230 nan 0.000 0.432 121 I N -0.696 119.883 120.570 0.015 0.000 2.151 121 I HA -0.299 3.881 4.170 0.017 0.000 0.243 121 I C 2.748 178.898 176.117 0.053 0.000 1.080 121 I CA 1.745 63.069 61.300 0.041 0.000 1.339 121 I CB -1.659 36.389 38.000 0.080 0.000 1.039 121 I HN 0.381 nan 8.210 nan 0.000 0.409 122 S N 0.538 116.271 115.700 0.054 0.000 2.383 122 S HA -0.147 4.333 4.470 0.017 0.000 0.229 122 S C 2.148 176.774 174.600 0.043 0.000 1.030 122 S CA 1.038 59.268 58.200 0.050 0.000 1.002 122 S CB -0.215 63.013 63.200 0.047 0.000 0.829 122 S HN 0.368 nan 8.310 nan 0.000 0.467 123 L N 0.579 121.818 121.223 0.027 0.000 2.017 123 L HA -0.164 4.185 4.340 0.017 0.000 0.208 123 L C 2.600 179.497 176.870 0.046 0.000 1.073 123 L CA 1.602 56.453 54.840 0.018 0.000 0.745 123 L CB -0.549 41.496 42.059 -0.023 0.000 0.894 123 L HN 0.481 nan 8.230 nan 0.000 0.432 124 C N -0.365 118.967 119.300 0.053 0.000 2.429 124 C HA -0.186 4.284 4.460 0.017 0.000 0.277 124 C C 2.679 177.768 174.990 0.165 0.000 1.262 124 C CA 0.463 59.566 59.018 0.141 0.000 1.733 124 C CB -0.907 26.921 27.740 0.147 0.000 2.010 124 C HN 0.462 nan 8.230 nan 0.000 0.483 125 L N 0.333 121.619 121.223 0.106 0.000 2.083 125 L HA -0.161 4.189 4.340 0.017 0.000 0.209 125 L C 2.715 179.626 176.870 0.067 0.000 1.083 125 L CA 1.687 56.574 54.840 0.078 0.000 0.752 125 L CB -0.926 41.171 42.059 0.063 0.000 0.899 125 L HN 0.386 nan 8.230 nan 0.000 0.433 126 T N 0.030 114.625 114.554 0.067 0.000 2.777 126 T HA -0.187 4.173 4.350 0.017 0.000 0.266 126 T C 1.789 176.534 174.700 0.075 0.000 1.040 126 T CA 1.297 63.432 62.100 0.058 0.000 1.141 126 T CB -0.226 68.671 68.868 0.047 0.000 0.868 126 T HN 0.136 nan 8.240 nan 0.000 0.444 127 L N 1.170 122.461 121.223 0.112 0.000 2.083 127 L HA 0.083 4.433 4.340 0.017 0.000 0.209 127 L C 2.083 179.057 176.870 0.173 0.000 1.083 127 L CA 1.404 56.341 54.840 0.163 0.000 0.752 127 L CB -0.814 41.382 42.059 0.228 0.000 0.899 127 L HN 0.164 nan 8.230 nan 0.000 0.433 128 L N -0.551 120.740 121.223 0.114 0.000 2.201 128 L HA -0.126 4.224 4.340 0.017 0.000 0.212 128 L C 2.659 179.512 176.870 -0.027 0.000 1.105 128 L CA 1.968 56.756 54.840 -0.086 0.000 0.775 128 L CB -0.872 41.090 42.059 -0.161 0.000 0.913 128 L HN 0.602 nan 8.230 nan 0.000 0.440 129 S N -1.310 114.403 115.700 0.022 0.000 2.428 129 S HA -0.089 4.391 4.470 0.017 0.000 0.230 129 S C 1.663 176.282 174.600 0.032 0.000 1.014 129 S CA 0.906 59.122 58.200 0.027 0.000 0.957 129 S CB -0.994 62.225 63.200 0.032 0.000 0.784 129 S HN 0.387 nan 8.310 nan 0.000 0.499 130 V N -1.448 118.490 119.914 0.041 0.000 3.647 130 V HA 0.249 4.379 4.120 0.017 0.000 0.279 130 V C 1.772 177.888 176.094 0.038 0.000 1.314 130 V CA 0.800 63.125 62.300 0.042 0.000 1.125 130 V CB -1.092 30.760 31.823 0.048 0.000 0.907 130 V HN 0.365 nan 8.190 nan 0.000 0.434 131 T N 1.792 116.355 114.554 0.016 0.000 2.821 131 T HA 0.016 4.376 4.350 0.017 0.000 0.267 131 T C -0.162 174.514 174.700 -0.040 0.000 1.046 131 T CA 2.115 64.188 62.100 -0.045 0.000 1.139 131 T CB -1.021 67.757 68.868 -0.150 0.000 0.871 131 T HN 0.505 nan 8.240 nan 0.000 0.454 132 P HA -0.096 nan 4.420 nan 0.000 0.217 132 P C 0.982 178.347 177.300 0.109 0.000 1.148 132 P CA 1.129 64.334 63.100 0.175 0.000 0.834 132 P CB -0.102 31.673 31.700 0.126 0.000 0.783 133 D N -1.286 119.151 120.400 0.062 0.000 2.234 133 D HA -0.050 4.600 4.640 0.017 0.000 0.205 133 D C 1.748 178.073 176.300 0.042 0.000 0.962 133 D CA 0.987 55.015 54.000 0.046 0.000 0.855 133 D CB 0.122 40.943 40.800 0.035 0.000 0.951 133 D HN 0.317 nan 8.370 nan 0.000 0.500 134 I N -1.398 119.196 120.570 0.039 0.000 4.433 134 I HA 0.134 4.314 4.170 0.017 0.000 0.322 134 I C -0.154 175.982 176.117 0.032 0.000 1.284 134 I CA -0.132 61.187 61.300 0.032 0.000 1.269 134 I CB 0.676 38.697 38.000 0.036 0.000 1.219 134 I HN -0.265 nan 8.210 nan 0.000 0.436 135 L N 2.530 123.758 121.223 0.009 0.000 2.281 135 L HA 0.450 4.800 4.340 0.017 0.000 0.285 135 L C 0.190 177.131 176.870 0.118 0.000 1.074 135 L CA -0.062 54.776 54.840 -0.004 0.000 0.817 135 L CB 0.470 42.392 42.059 -0.228 0.000 1.168 135 L HN 0.362 nan 8.230 nan 0.000 0.434 136 Q N 6.884 126.748 119.800 0.108 0.000 2.283 136 Q HA 0.110 4.460 4.340 0.017 0.000 0.301 136 Q C -2.204 173.919 176.000 0.204 0.000 1.063 136 Q CA -0.600 55.276 55.803 0.122 0.000 0.952 136 Q CB 0.460 29.246 28.738 0.080 0.000 1.166 136 Q HN 0.423 nan 8.270 nan 0.000 0.381 137 P HA -0.044 nan 4.420 nan 0.000 0.263 137 P C 0.262 177.609 177.300 0.077 0.000 1.168 137 P CA 1.654 64.791 63.100 0.062 0.000 0.759 137 P CB 0.419 32.103 31.700 -0.026 0.000 0.782 138 G N 1.534 110.378 108.800 0.074 0.000 2.176 138 G HA2 -0.157 3.813 3.960 0.017 0.000 0.253 138 G HA3 -0.157 3.813 3.960 0.017 0.000 0.253 138 G C 0.619 175.604 174.900 0.142 0.000 0.979 138 G CA -0.141 45.012 45.100 0.089 0.000 0.641 138 G HN 0.891 nan 8.290 nan 0.000 0.530 139 G N -1.111 107.811 108.800 0.202 0.000 2.563 139 G HA2 0.616 4.586 3.960 0.017 0.000 0.283 139 G HA3 0.616 4.586 3.960 0.017 0.000 0.283 139 G C -0.240 174.828 174.900 0.281 0.000 1.309 139 G CA 0.593 45.812 45.100 0.198 0.000 1.022 139 G HN 0.625 nan 8.290 nan 0.000 0.501 140 T N -0.341 114.350 114.554 0.228 0.000 2.863 140 T HA 0.503 4.863 4.350 0.017 0.000 0.285 140 T C -1.599 173.230 174.700 0.216 0.000 1.009 140 T CA -0.104 62.120 62.100 0.206 0.000 0.989 140 T CB 1.516 70.436 68.868 0.088 0.000 1.004 140 T HN 0.364 nan 8.240 nan 0.000 0.455 141 F N 3.700 123.614 119.950 -0.061 0.000 2.539 141 F HA 0.696 5.232 4.527 0.015 0.000 0.328 141 F C -1.696 174.019 175.800 -0.142 0.000 1.148 141 F CA -1.133 56.799 58.000 -0.114 0.000 0.940 141 F CB 1.023 39.887 39.000 -0.227 0.000 1.194 141 F HN 0.396 nan 8.300 nan 0.000 0.438 142 L N 8.385 129.406 121.223 -0.337 0.000 2.343 142 L HA 0.704 5.054 4.340 0.017 0.000 0.278 142 L C -1.104 175.599 176.870 -0.279 0.000 0.996 142 L CA -0.465 54.244 54.840 -0.218 0.000 0.831 142 L CB 1.021 42.956 42.059 -0.206 0.000 1.232 142 L HN 0.816 nan 8.230 nan 0.000 0.413 143 C N 2.871 122.101 119.300 -0.116 0.000 2.563 143 C HA 0.817 5.287 4.460 0.017 0.000 0.314 143 C C -0.239 174.783 174.990 0.055 0.000 1.199 143 C CA -1.145 57.823 59.018 -0.082 0.000 1.564 143 C CB 1.207 28.878 27.740 -0.114 0.000 2.173 143 C HN 1.009 nan 8.230 nan 0.000 0.485 144 K N 2.466 122.870 120.400 0.008 0.000 2.218 144 K HA 0.723 5.053 4.320 0.017 0.000 0.276 144 K C -0.302 176.034 176.600 -0.440 0.000 1.022 144 K CA 0.394 56.566 56.287 -0.191 0.000 0.946 144 K CB 0.851 33.226 32.500 -0.208 0.000 1.000 144 K HN 0.841 nan 8.250 nan 0.000 0.468 145 T N 2.003 116.193 114.554 -0.606 0.000 2.901 145 T HA 0.412 4.772 4.350 0.017 0.000 0.293 145 T C -1.238 173.104 174.700 -0.597 0.000 1.084 145 T CA -0.766 60.969 62.100 -0.608 0.000 1.008 145 T CB 0.546 69.075 68.868 -0.565 0.000 1.170 145 T HN 0.492 nan 8.240 nan 0.000 0.509 146 W N 1.524 122.638 121.300 -0.310 0.000 2.433 146 W HA 0.652 5.320 4.660 0.013 0.000 0.315 146 W C 0.427 176.629 176.519 -0.528 0.000 1.087 146 W CA -1.655 55.446 57.345 -0.408 0.000 1.205 146 W CB 0.327 29.546 29.460 -0.400 0.000 1.288 146 W HN 0.851 nan 8.180 nan 0.000 0.504 147 A N 2.458 125.153 122.820 -0.208 0.000 2.584 147 A HA 0.475 4.804 4.320 0.017 0.000 0.239 147 A C 0.619 178.066 177.584 -0.228 0.000 1.043 147 A CA 1.284 53.212 52.037 -0.183 0.000 0.756 147 A CB -0.233 18.707 19.000 -0.099 0.000 0.963 147 A HN 0.909 nan 8.150 nan 0.000 0.511 148 G N -0.157 108.602 108.800 -0.069 0.000 2.466 148 G HA2 0.485 4.455 3.960 0.017 0.000 0.291 148 G HA3 0.485 4.455 3.960 0.017 0.000 0.291 148 G C 0.478 175.421 174.900 0.073 0.000 1.460 148 G CA 0.387 45.512 45.100 0.042 0.000 0.791 148 G HN 1.503 nan 8.290 nan 0.000 0.505 149 S N -0.852 114.905 115.700 0.095 0.000 2.461 149 S HA -0.053 4.427 4.470 0.017 0.000 0.228 149 S C 1.425 176.077 174.600 0.087 0.000 1.005 149 S CA 1.246 59.496 58.200 0.082 0.000 0.942 149 S CB 0.108 63.353 63.200 0.075 0.000 0.776 149 S HN 0.414 nan 8.310 nan 0.000 0.514 150 Q N 1.094 120.954 119.800 0.099 0.000 2.425 150 Q HA 0.307 4.657 4.340 0.017 0.000 0.204 150 Q C 1.798 177.865 176.000 0.113 0.000 0.933 150 Q CA 0.343 56.205 55.803 0.098 0.000 0.939 150 Q CB -0.340 28.459 28.738 0.102 0.000 1.044 150 Q HN 0.569 nan 8.270 nan 0.000 0.513 151 S N 0.726 116.502 115.700 0.127 0.000 2.442 151 S HA -0.147 4.333 4.470 0.017 0.000 0.236 151 S C 2.177 176.919 174.600 0.238 0.000 1.007 151 S CA 1.290 59.612 58.200 0.202 0.000 0.965 151 S CB -0.117 63.190 63.200 0.179 0.000 0.773 151 S HN 0.587 nan 8.310 nan 0.000 0.504 152 R N 1.207 121.792 120.500 0.141 0.000 2.148 152 R HA 0.043 4.393 4.340 0.017 0.000 0.227 152 R C 2.320 178.651 176.300 0.051 0.000 1.103 152 R CA 1.711 57.861 56.100 0.083 0.000 0.983 152 R CB -1.736 28.600 30.300 0.060 0.000 0.874 152 R HN 0.565 nan 8.270 nan 0.000 0.451 153 R N 0.363 120.904 120.500 0.068 0.000 2.090 153 R HA 0.219 4.569 4.340 0.017 0.000 0.228 153 R C 2.325 178.655 176.300 0.049 0.000 1.110 153 R CA 1.481 57.611 56.100 0.050 0.000 0.973 153 R CB -1.079 29.254 30.300 0.056 0.000 0.869 153 R HN 0.472 nan 8.270 nan 0.000 0.440 154 L N 0.783 122.065 121.223 0.098 0.000 2.027 154 L HA -0.094 4.256 4.340 0.017 0.000 0.206 154 L C 2.570 179.416 176.870 -0.041 0.000 1.074 154 L CA 2.593 57.502 54.840 0.116 0.000 0.745 154 L CB -0.633 41.614 42.059 0.313 0.000 0.898 154 L HN 0.573 nan 8.230 nan 0.000 0.433 155 Q N -0.794 118.911 119.800 -0.158 0.000 2.170 155 Q HA -0.241 4.109 4.340 0.017 0.000 0.203 155 Q C 2.254 178.109 176.000 -0.242 0.000 0.976 155 Q CA 2.277 57.792 55.803 -0.479 0.000 0.858 155 Q CB 0.050 28.507 28.738 -0.468 0.000 0.907 155 Q HN 0.584 nan 8.270 nan 0.000 0.433 156 R N 0.623 121.058 120.500 -0.108 0.000 2.161 156 R HA 0.035 4.385 4.340 0.017 0.000 0.213 156 R C 1.894 178.178 176.300 -0.025 0.000 1.055 156 R CA 1.131 57.198 56.100 -0.055 0.000 0.996 156 R CB -0.748 29.539 30.300 -0.022 0.000 0.901 156 R HN 0.239 nan 8.270 nan 0.000 0.456 157 R N 0.011 120.500 120.500 -0.019 0.000 2.073 157 R HA 0.119 4.469 4.340 0.017 0.000 0.229 157 R C 2.332 178.657 176.300 0.041 0.000 1.120 157 R CA 1.308 57.416 56.100 0.013 0.000 0.967 157 R CB -0.371 29.938 30.300 0.015 0.000 0.862 157 R HN 0.441 nan 8.270 nan 0.000 0.436 158 L N -0.308 120.905 121.223 -0.017 0.000 2.046 158 L HA -0.172 4.178 4.340 0.017 0.000 0.208 158 L C 2.319 179.243 176.870 0.091 0.000 1.077 158 L CA 1.551 56.400 54.840 0.015 0.000 0.747 158 L CB -0.625 41.294 42.059 -0.233 0.000 0.896 158 L HN 0.191 nan 8.230 nan 0.000 0.432 159 T N -0.634 113.913 114.554 -0.012 0.000 2.833 159 T HA -0.189 4.171 4.350 0.017 0.000 0.269 159 T C 2.130 176.885 174.700 0.091 0.000 1.054 159 T CA 1.604 63.714 62.100 0.017 0.000 1.135 159 T CB -0.287 68.564 68.868 -0.029 0.000 0.869 159 T HN 0.620 nan 8.240 nan 0.000 0.466 160 E N 1.364 121.621 120.200 0.094 0.000 2.158 160 E HA -0.034 4.326 4.350 0.017 0.000 0.191 160 E C 1.726 178.440 176.600 0.190 0.000 0.982 160 E CA 0.864 57.332 56.400 0.113 0.000 0.823 160 E CB -0.453 29.285 29.700 0.063 0.000 0.766 160 E HN 0.712 nan 8.360 nan 0.000 0.468 161 E N -2.191 118.123 120.200 0.189 0.000 2.460 161 E HA 0.286 4.646 4.350 0.017 0.000 0.200 161 E C -0.740 175.677 176.600 -0.306 0.000 1.011 161 E CA -0.320 56.133 56.400 0.089 0.000 0.912 161 E CB 0.471 30.256 29.700 0.142 0.000 0.953 161 E HN 0.499 nan 8.360 nan 0.000 0.494 162 F N -0.561 119.219 119.950 -0.284 0.000 2.603 162 F HA 0.202 4.739 4.527 0.016 0.000 0.317 162 F C 1.086 176.586 175.800 -0.500 0.000 1.066 162 F CA -0.946 56.774 58.000 -0.466 0.000 0.941 162 F CB 1.699 40.620 39.000 -0.132 0.000 1.291 162 F HN -0.318 nan 8.300 nan 0.000 0.472 163 Q N 0.925 120.592 119.800 -0.222 0.000 2.123 163 Q HA 0.030 4.380 4.340 0.017 0.000 0.199 163 Q C -0.722 175.320 176.000 0.070 0.000 0.966 163 Q CA 1.582 57.398 55.803 0.022 0.000 0.845 163 Q CB 0.048 28.827 28.738 0.068 0.000 0.907 163 Q HN 0.645 nan 8.270 nan 0.000 0.439 164 N N -1.505 117.238 118.700 0.072 0.000 2.260 164 N HA 0.514 5.264 4.740 0.017 0.000 0.293 164 N C -2.035 173.471 175.510 -0.006 0.000 1.058 164 N CA -0.573 52.499 53.050 0.038 0.000 0.824 164 N CB 2.793 41.304 38.487 0.040 0.000 1.551 164 N HN -0.200 nan 8.380 nan 0.000 0.475 165 V N 1.559 121.448 119.914 -0.041 0.000 2.577 165 V HA 0.533 4.663 4.120 0.017 0.000 0.303 165 V C -0.323 175.729 176.094 -0.070 0.000 1.042 165 V CA -0.663 61.574 62.300 -0.106 0.000 0.872 165 V CB 1.626 33.344 31.823 -0.175 0.000 0.998 165 V HN 0.580 nan 8.190 nan 0.000 0.423 166 R N 3.741 124.210 120.500 -0.052 0.000 2.711 166 R HA 0.739 5.089 4.340 0.017 0.000 0.284 166 R C -1.174 175.183 176.300 0.096 0.000 0.968 166 R CA -0.778 55.318 56.100 -0.007 0.000 0.924 166 R CB 2.501 32.753 30.300 -0.080 0.000 1.162 166 R HN 0.604 nan 8.270 nan 0.000 0.465 167 I N 3.955 124.610 120.570 0.142 0.000 2.339 167 I HA 0.350 4.530 4.170 0.017 0.000 0.290 167 I C -0.344 175.863 176.117 0.151 0.000 0.994 167 I CA -0.468 60.980 61.300 0.246 0.000 1.191 167 I CB 1.321 39.483 38.000 0.270 0.000 1.343 167 I HN 0.351 nan 8.210 nan 0.000 0.458 168 I N 6.181 126.842 120.570 0.152 0.000 2.377 168 I HA 0.481 4.661 4.170 0.017 0.000 0.293 168 I C 0.474 176.685 176.117 0.157 0.000 0.987 168 I CA -0.318 61.081 61.300 0.164 0.000 1.185 168 I CB 1.367 39.479 38.000 0.186 0.000 1.341 168 I HN 0.628 nan 8.210 nan 0.000 0.455 178 S N 1.392 117.122 115.700 0.051 0.000 2.828 178 S HA 0.123 4.603 4.470 0.017 0.000 0.240 178 S C -0.194 174.435 174.600 0.048 0.000 0.912 178 S CA -0.617 57.601 58.200 0.030 0.000 1.100 178 S CB 0.205 63.411 63.200 0.011 0.000 1.271 178 S HN 0.670 nan 8.310 nan 0.000 0.476 179 E N 0.822 121.026 120.200 0.007 0.000 2.392 179 E HA 0.399 4.759 4.350 0.017 0.000 0.259 179 E C -0.405 175.994 176.600 -0.334 0.000 1.108 179 E CA -0.346 55.940 56.400 -0.189 0.000 0.916 179 E CB 0.883 30.346 29.700 -0.395 0.000 0.989 179 E HN 0.052 nan 8.360 nan 0.000 0.432 180 V N 1.653 121.261 119.914 -0.510 0.000 2.638 180 V HA 0.268 4.398 4.120 0.017 0.000 0.306 180 V C -1.302 174.370 176.094 -0.704 0.000 1.052 180 V CA -0.889 61.130 62.300 -0.469 0.000 0.885 180 V CB 1.038 32.649 31.823 -0.354 0.000 0.999 180 V HN 0.534 nan 8.190 nan 0.000 0.424 181 Y N 3.231 123.415 120.300 -0.193 0.000 2.387 181 Y HA 0.704 5.264 4.550 0.016 0.000 0.336 181 Y C -0.329 175.482 175.900 -0.150 0.000 1.067 181 Y CA -0.941 57.048 58.100 -0.186 0.000 1.114 181 Y CB 1.411 39.833 38.460 -0.063 0.000 1.208 181 Y HN 0.460 nan 8.280 nan 0.000 0.458 182 F N 3.156 123.161 119.950 0.093 0.000 2.408 182 F HA 0.439 4.975 4.527 0.014 0.000 0.344 182 F C -0.411 175.382 175.800 -0.013 0.000 1.112 182 F CA -1.439 56.577 58.000 0.026 0.000 1.096 182 F CB 1.320 40.335 39.000 0.025 0.000 1.129 182 F HN 0.215 nan 8.300 nan 0.000 0.486 183 L N 3.911 125.207 121.223 0.122 0.000 2.345 183 L HA 0.803 5.153 4.340 0.017 0.000 0.274 183 L C -0.780 176.023 176.870 -0.113 0.000 0.999 183 L CA -0.493 54.317 54.840 -0.050 0.000 0.849 183 L CB 0.697 42.643 42.059 -0.190 0.000 1.220 183 L HN 0.604 nan 8.230 nan 0.000 0.422 184 A N 3.239 125.940 122.820 -0.199 0.000 2.318 184 A HA 0.873 5.203 4.320 0.017 0.000 0.324 184 A C -0.196 177.245 177.584 -0.239 0.000 1.170 184 A CA -0.002 51.775 52.037 -0.433 0.000 0.810 184 A CB 0.882 19.142 19.000 -1.232 0.000 1.198 184 A HN 0.751 nan 8.150 nan 0.000 0.484 185 T N -0.247 114.320 114.554 0.021 0.000 2.906 185 T HA 0.597 4.957 4.350 0.017 0.000 0.295 185 T C -0.666 174.207 174.700 0.289 0.000 1.075 185 T CA -0.734 61.474 62.100 0.179 0.000 1.005 185 T CB 1.377 70.294 68.868 0.083 0.000 1.136 185 T HN 0.783 nan 8.240 nan 0.000 0.498 186 Q N 0.154 120.099 119.800 0.243 0.000 2.453 186 Q HA -0.195 4.155 4.340 0.017 0.000 0.350 186 Q C -0.756 175.285 176.000 0.068 0.000 1.447 186 Q CA 0.255 56.147 55.803 0.147 0.000 0.968 186 Q CB -1.870 26.918 28.738 0.084 0.000 1.175 186 Q HN 0.925 nan 8.270 nan 0.000 0.354 187 Y N 0.450 120.689 120.300 -0.102 0.000 2.810 187 Y HA -0.172 4.387 4.550 0.015 0.000 0.332 187 Y C 1.675 177.322 175.900 -0.422 0.000 1.243 187 Y CA 1.055 58.744 58.100 -0.685 0.000 1.537 187 Y CB 0.510 38.623 38.460 -0.579 0.000 1.265 187 Y HN 0.380 nan 8.280 nan 0.000 0.572 188 H N 2.889 121.471 119.070 -0.813 0.000 2.326 188 H HA 0.030 4.595 4.556 0.015 0.000 0.301 188 H C 1.119 176.047 175.328 -0.666 0.000 1.081 188 H CA 0.535 56.245 56.048 -0.563 0.000 1.334 188 H CB 0.201 29.711 29.762 -0.420 0.000 1.385 188 H HN 0.706 nan 8.280 nan 0.000 0.504 189 G N 0.000 108.164 108.800 -1.059 0.000 5.446 189 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 189 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 189 G CA 0.000 44.007 45.100 -1.821 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925