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 3ccm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 Q N 1.021 120.781 119.800 -0.067 0.000 2.337 2 Q HA 0.846 5.186 4.340 -0.000 0.000 0.266 2 Q C -1.114 174.829 176.000 -0.095 0.000 1.023 2 Q CA -0.684 55.071 55.803 -0.080 0.000 0.829 2 Q CB 1.910 30.611 28.738 -0.061 0.000 1.306 2 Q HN 0.652 nan 8.270 nan 0.000 0.449 3 A N 1.748 124.496 122.820 -0.121 0.000 2.317 3 A HA 0.704 5.024 4.320 -0.000 0.000 0.327 3 A C -0.429 177.098 177.584 -0.095 0.000 1.178 3 A CA -0.709 51.255 52.037 -0.121 0.000 0.817 3 A CB 0.843 19.727 19.000 -0.193 0.000 1.189 3 A HN 0.680 nan 8.150 nan 0.000 0.489 4 T N 3.311 117.825 114.554 -0.067 0.000 2.794 4 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 4 T C 0.279 174.879 174.700 -0.167 0.000 0.949 4 T CA 0.370 62.384 62.100 -0.144 0.000 1.101 4 T CB -0.076 68.687 68.868 -0.176 0.000 0.905 4 T HN 0.419 nan 8.240 nan 0.000 0.516 5 I N 3.106 123.540 120.570 -0.226 0.000 2.532 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 5 I C -0.632 175.308 176.117 -0.296 0.000 1.014 5 I CA -0.700 60.520 61.300 -0.134 0.000 1.340 5 I CB 0.726 38.679 38.000 -0.078 0.000 1.422 5 I HN 0.563 nan 8.210 nan 0.000 0.528 6 Y N 2.470 122.765 120.300 -0.009 0.000 2.462 6 Y HA 0.263 4.813 4.550 -0.000 0.000 0.346 6 Y C -0.063 175.851 175.900 0.024 0.000 0.976 6 Y CA -1.170 56.933 58.100 0.005 0.000 1.044 6 Y CB 1.334 39.794 38.460 0.001 0.000 1.230 6 Y HN 0.586 nan 8.280 nan 0.000 0.455 7 D N 0.745 121.248 120.400 0.170 0.000 2.411 7 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 7 D C 0.694 177.085 176.300 0.151 0.000 1.201 7 D CA -0.472 53.604 54.000 0.128 0.000 0.996 7 D CB 0.752 41.600 40.800 0.080 0.000 1.101 7 D HN 0.551 nan 8.370 nan 0.000 0.504 8 L N -0.559 120.743 121.223 0.131 0.000 2.642 8 L HA -0.053 4.287 4.340 -0.000 0.000 0.236 8 L C 0.736 177.670 176.870 0.107 0.000 1.169 8 L CA 0.838 55.760 54.840 0.137 0.000 0.851 8 L CB -0.428 41.700 42.059 0.114 0.000 0.968 8 L HN 0.367 nan 8.230 nan 0.000 0.453 9 D N -0.145 120.313 120.400 0.098 0.000 2.379 9 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 9 D C 1.602 177.957 176.300 0.092 0.000 1.065 9 D CA 0.939 54.987 54.000 0.079 0.000 0.848 9 D CB 0.962 41.800 40.800 0.063 0.000 0.949 9 D HN 0.325 nan 8.370 nan 0.000 0.509 10 G N 1.389 110.266 108.800 0.129 0.000 2.141 10 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 10 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 10 G C 0.141 175.192 174.900 0.251 0.000 0.982 10 G CA -0.370 44.819 45.100 0.149 0.000 0.662 10 G HN 0.174 nan 8.290 nan 0.000 0.527 11 N N 1.295 120.119 118.700 0.208 0.000 2.443 11 N HA 0.497 5.237 4.740 -0.000 0.000 0.295 11 N C 0.699 176.258 175.510 0.082 0.000 1.076 11 N CA 0.420 53.563 53.050 0.156 0.000 0.919 11 N CB 1.244 39.777 38.487 0.076 0.000 1.176 11 N HN 0.482 nan 8.380 nan 0.000 0.487 12 T N -1.801 112.723 114.554 -0.051 0.000 2.946 12 T HA 0.003 4.353 4.350 -0.000 0.000 0.312 12 T C 0.141 174.732 174.700 -0.183 0.000 1.066 12 T CA -0.088 61.824 62.100 -0.313 0.000 1.138 12 T CB 0.452 69.168 68.868 -0.254 0.000 1.014 12 T HN 0.482 nan 8.240 nan 0.000 0.544 13 D N 1.065 121.333 120.400 -0.219 0.000 2.997 13 D HA 0.465 5.105 4.640 -0.000 0.000 0.362 13 D C 0.615 176.848 176.300 -0.112 0.000 1.298 13 D CA 0.768 54.700 54.000 -0.114 0.000 0.756 13 D CB -0.335 40.430 40.800 -0.059 0.000 1.216 13 D HN 1.190 nan 8.370 nan 0.000 0.496 14 G N 1.108 109.831 108.800 -0.128 0.000 2.548 14 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 14 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 14 G C -0.953 173.872 174.900 -0.126 0.000 1.308 14 G CA -0.225 44.814 45.100 -0.102 0.000 0.924 14 G HN 0.533 nan 8.290 nan 0.000 0.540 15 E N -2.404 117.740 120.200 -0.095 0.000 2.388 15 E HA 0.588 4.938 4.350 -0.000 0.000 0.281 15 E C -0.654 175.901 176.600 -0.075 0.000 1.046 15 E CA -0.736 55.607 56.400 -0.096 0.000 0.825 15 E CB 1.701 31.343 29.700 -0.097 0.000 1.243 15 E HN 1.858 nan 8.360 nan 0.000 0.438 16 V N -1.879 117.987 119.914 -0.081 0.000 3.126 16 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 16 V C -0.575 175.466 176.094 -0.088 0.000 1.138 16 V CA -1.149 61.106 62.300 -0.075 0.000 1.034 16 V CB 1.795 33.574 31.823 -0.074 0.000 1.075 16 V HN 0.743 nan 8.190 nan 0.000 0.442 17 D N 2.022 122.376 120.400 -0.076 0.000 2.383 17 D HA 0.261 4.901 4.640 -0.000 0.000 0.252 17 D C -0.379 175.851 176.300 -0.116 0.000 1.166 17 D CA 0.057 54.011 54.000 -0.078 0.000 0.879 17 D CB 2.010 42.780 40.800 -0.051 0.000 1.164 17 D HN 0.504 nan 8.370 nan 0.000 0.462 18 L N 5.943 127.078 121.223 -0.148 0.000 2.369 18 L HA 0.209 4.549 4.340 -0.000 0.000 0.279 18 L C -2.086 174.713 176.870 -0.118 0.000 1.108 18 L CA -1.266 53.423 54.840 -0.251 0.000 0.852 18 L CB 0.332 42.209 42.059 -0.303 0.000 1.169 18 L HN 0.158 nan 8.230 nan 0.000 0.452 19 P HA -0.018 nan 4.420 nan 0.000 0.267 19 P C -0.165 177.228 177.300 0.155 0.000 1.201 19 P CA -0.052 63.095 63.100 0.079 0.000 0.775 19 P CB 0.648 32.423 31.700 0.126 0.000 0.854 20 D N 0.797 121.249 120.400 0.086 0.000 2.158 20 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 20 D C 1.810 178.150 176.300 0.067 0.000 0.995 20 D CA 1.450 55.490 54.000 0.066 0.000 0.846 20 D CB -0.728 40.090 40.800 0.030 0.000 0.941 20 D HN 0.276 nan 8.370 nan 0.000 0.456 21 V N -1.047 118.892 119.914 0.041 0.000 2.453 21 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 21 V C 2.025 178.038 176.094 -0.136 0.000 1.068 21 V CA 1.364 63.617 62.300 -0.079 0.000 1.070 21 V CB -1.353 30.360 31.823 -0.184 0.000 0.664 21 V HN -0.020 nan 8.190 nan 0.000 0.461 22 F N 1.103 121.021 119.950 -0.052 0.000 2.722 22 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 22 F C 2.290 178.072 175.800 -0.030 0.000 1.175 22 F CA 1.290 59.261 58.000 -0.049 0.000 1.462 22 F CB -0.485 38.467 39.000 -0.080 0.000 1.111 22 F HN 0.274 nan 8.300 nan 0.000 0.592 23 E N -1.049 119.211 120.200 0.100 0.000 2.476 23 E HA 0.040 4.390 4.350 -0.000 0.000 0.199 23 E C 0.480 177.092 176.600 0.021 0.000 1.021 23 E CA -0.007 56.428 56.400 0.058 0.000 0.907 23 E CB 0.189 29.917 29.700 0.046 0.000 0.974 23 E HN 0.081 nan 8.360 nan 0.000 0.489 24 T N 4.512 119.062 114.554 -0.007 0.000 2.908 24 T HA 0.017 4.367 4.350 -0.000 0.000 0.301 24 T C -2.229 172.464 174.700 -0.012 0.000 1.019 24 T CA -0.769 61.318 62.100 -0.022 0.000 1.152 24 T CB 0.380 69.215 68.868 -0.055 0.000 0.966 24 T HN 0.052 nan 8.240 nan 0.000 0.540 25 P HA 0.097 nan 4.420 nan 0.000 0.267 25 P C -0.209 177.089 177.300 -0.003 0.000 1.209 25 P CA -0.310 62.790 63.100 0.000 0.000 0.763 25 P CB 0.338 32.038 31.700 0.001 0.000 0.816 26 V N 5.349 125.265 119.914 0.003 0.000 2.509 26 V HA -0.042 4.078 4.120 -0.000 0.000 0.297 26 V C 1.284 177.379 176.094 0.002 0.000 1.014 26 V CA 0.789 63.090 62.300 0.003 0.000 1.127 26 V CB -0.643 31.188 31.823 0.013 0.000 0.925 26 V HN 0.517 nan 8.190 nan 0.000 0.480 27 R N 3.475 123.974 120.500 -0.002 0.000 2.564 27 R HA 0.259 4.599 4.340 -0.000 0.000 0.282 27 R C 1.350 177.649 176.300 -0.000 0.000 1.573 27 R CA 0.422 56.521 56.100 -0.002 0.000 1.588 27 R CB 0.619 30.916 30.300 -0.006 0.000 1.154 27 R HN 0.851 nan 8.270 nan 0.000 0.606 28 S N 0.872 116.574 115.700 0.004 0.000 2.402 28 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 28 S C 1.420 176.022 174.600 0.003 0.000 1.030 28 S CA 1.542 59.745 58.200 0.005 0.000 1.003 28 S CB -0.213 62.992 63.200 0.008 0.000 0.813 28 S HN 0.689 nan 8.310 nan 0.000 0.477 29 D N 2.210 122.612 120.400 0.002 0.000 2.117 29 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 29 D C 2.112 178.412 176.300 -0.000 0.000 0.982 29 D CA 0.961 54.961 54.000 0.001 0.000 0.828 29 D CB -0.699 40.102 40.800 0.001 0.000 0.967 29 D HN 0.488 nan 8.370 nan 0.000 0.464 30 L N 0.151 121.373 121.223 -0.002 0.000 2.093 30 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 30 L C 2.851 179.719 176.870 -0.004 0.000 1.085 30 L CA 0.643 55.481 54.840 -0.003 0.000 0.755 30 L CB -0.301 41.754 42.059 -0.006 0.000 0.904 30 L HN -0.019 nan 8.230 nan 0.000 0.435 31 I N -0.136 120.432 120.570 -0.003 0.000 2.202 31 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 31 I C 2.639 178.756 176.117 0.000 0.000 1.091 31 I CA 1.438 62.736 61.300 -0.003 0.000 1.368 31 I CB -0.850 37.150 38.000 -0.002 0.000 1.058 31 I HN 0.253 nan 8.210 nan 0.000 0.410 32 G N 0.721 109.522 108.800 0.002 0.000 2.422 32 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 32 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 32 G C 1.724 176.626 174.900 0.002 0.000 1.146 32 G CA 0.706 45.808 45.100 0.003 0.000 0.769 32 G HN 0.307 nan 8.290 nan 0.000 0.547 33 K N 0.457 120.858 120.400 0.001 0.000 2.057 33 K HA 0.093 4.413 4.320 -0.000 0.000 0.206 33 K C 2.792 179.393 176.600 0.001 0.000 1.050 33 K CA 1.117 57.404 56.287 0.001 0.000 0.935 33 K CB -0.266 32.234 32.500 0.000 0.000 0.715 33 K HN 0.200 nan 8.250 nan 0.000 0.439 34 A N 0.507 123.327 122.820 0.000 0.000 1.933 34 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 34 A C 2.162 179.747 177.584 0.002 0.000 1.175 34 A CA 1.437 53.474 52.037 -0.000 0.000 0.628 34 A CB -0.433 18.566 19.000 -0.003 0.000 0.814 34 A HN 0.177 nan 8.150 nan 0.000 0.444 35 V N -0.510 119.405 119.914 0.002 0.000 2.453 35 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 35 V C 2.553 178.650 176.094 0.005 0.000 1.048 35 V CA 1.952 64.254 62.300 0.004 0.000 1.049 35 V CB -0.719 31.107 31.823 0.004 0.000 0.672 35 V HN 0.551 nan 8.190 nan 0.000 0.457 36 R N -0.070 120.433 120.500 0.005 0.000 2.105 36 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 36 R C 2.320 178.624 176.300 0.007 0.000 1.135 36 R CA 1.605 57.708 56.100 0.006 0.000 0.967 36 R CB -0.382 29.922 30.300 0.005 0.000 0.861 36 R HN 0.542 nan 8.270 nan 0.000 0.442 37 A N 0.343 123.167 122.820 0.006 0.000 1.872 37 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 37 A C 2.277 179.866 177.584 0.008 0.000 1.187 37 A CA 1.454 53.495 52.037 0.007 0.000 0.614 37 A CB -0.646 18.357 19.000 0.005 0.000 0.826 37 A HN 0.443 nan 8.150 nan 0.000 0.442 38 A N -0.638 122.186 122.820 0.007 0.000 1.933 38 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 38 A C 2.126 179.715 177.584 0.009 0.000 1.175 38 A CA 1.691 53.732 52.037 0.008 0.000 0.628 38 A CB -0.541 18.463 19.000 0.006 0.000 0.814 38 A HN 0.660 nan 8.150 nan 0.000 0.444 39 Q N -0.790 119.015 119.800 0.009 0.000 2.079 39 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 39 Q C 2.460 178.467 176.000 0.012 0.000 0.974 39 Q CA 1.244 57.052 55.803 0.009 0.000 0.840 39 Q CB -0.341 28.402 28.738 0.008 0.000 0.898 39 Q HN 0.682 nan 8.270 nan 0.000 0.430 40 A N 1.661 124.489 122.820 0.014 0.000 1.873 40 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 40 A C 1.722 179.318 177.584 0.021 0.000 1.186 40 A CA 1.391 53.439 52.037 0.019 0.000 0.616 40 A CB -0.511 18.500 19.000 0.018 0.000 0.823 40 A HN 0.291 nan 8.150 nan 0.000 0.442 41 N N 0.220 118.930 118.700 0.016 0.000 2.430 41 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 41 N C 1.555 177.076 175.510 0.018 0.000 1.032 41 N CA 1.537 54.597 53.050 0.016 0.000 0.893 41 N CB -0.380 38.114 38.487 0.013 0.000 0.957 41 N HN 0.816 nan 8.380 nan 0.000 0.442 42 R N -0.421 120.089 120.500 0.017 0.000 2.312 42 R HA 0.229 4.569 4.340 -0.000 0.000 0.205 42 R C 0.051 176.363 176.300 0.020 0.000 0.904 42 R CA -0.238 55.872 56.100 0.016 0.000 1.052 42 R CB 0.175 30.482 30.300 0.013 0.000 1.014 42 R HN -0.230 nan 8.270 nan 0.000 0.503 43 K N 2.521 122.936 120.400 0.025 0.000 2.401 43 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 43 K C -0.363 176.267 176.600 0.049 0.000 1.018 43 K CA 0.282 56.589 56.287 0.032 0.000 0.981 43 K CB 0.844 33.370 32.500 0.043 0.000 0.933 43 K HN 0.205 nan 8.250 nan 0.000 0.477 44 Q N 1.508 121.339 119.800 0.053 0.000 2.259 44 Q HA 0.162 4.502 4.340 -0.000 0.000 0.246 44 Q C -0.593 175.497 176.000 0.150 0.000 0.920 44 Q CA -0.764 55.084 55.803 0.074 0.000 0.895 44 Q CB 1.044 29.814 28.738 0.052 0.000 1.220 44 Q HN 0.465 nan 8.270 nan 0.000 0.439 45 D N 1.345 121.822 120.400 0.129 0.000 2.414 45 D HA 0.158 4.798 4.640 -0.000 0.000 0.242 45 D C -0.716 175.719 176.300 0.225 0.000 1.129 45 D CA 0.627 54.712 54.000 0.142 0.000 0.885 45 D CB 0.423 41.255 40.800 0.054 0.000 1.198 45 D HN 0.387 nan 8.370 nan 0.000 0.437 46 Y N -1.323 118.979 120.300 0.004 0.000 2.829 46 Y HA 0.742 5.292 4.550 -0.000 0.000 0.322 46 Y C -0.223 175.679 175.900 0.003 0.000 1.357 46 Y CA -1.189 56.914 58.100 0.004 0.000 1.081 46 Y CB 1.391 39.853 38.460 0.005 0.000 1.339 46 Y HN 0.523 nan 8.280 nan 0.000 0.469 47 G N 0.436 109.231 108.800 -0.008 0.000 2.343 47 G HA2 0.420 4.380 3.960 -0.000 0.000 0.298 47 G HA3 0.420 4.380 3.960 -0.000 0.000 0.298 47 G C -1.347 173.560 174.900 0.012 0.000 1.644 47 G CA -0.596 44.441 45.100 -0.105 0.000 0.958 47 G HN 1.210 nan 8.290 nan 0.000 0.702 48 S N 0.807 116.511 115.700 0.007 0.000 2.593 48 S HA 0.471 4.941 4.470 -0.000 0.000 0.269 48 S C 0.262 174.865 174.600 0.005 0.000 1.334 48 S CA -0.313 57.900 58.200 0.023 0.000 1.015 48 S CB 1.536 64.747 63.200 0.019 0.000 0.912 48 S HN 0.786 nan 8.310 nan 0.000 0.541 49 D N 0.646 121.059 120.400 0.021 0.000 2.531 49 D HA -0.025 4.615 4.640 -0.000 0.000 0.239 49 D C 0.925 177.224 176.300 -0.002 0.000 1.144 49 D CA 0.371 54.389 54.000 0.029 0.000 0.869 49 D CB 0.441 41.275 40.800 0.055 0.000 1.160 49 D HN 0.702 nan 8.370 nan 0.000 0.484 50 E N 2.552 122.728 120.200 -0.041 0.000 2.333 50 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 50 E C 0.663 177.103 176.600 -0.267 0.000 1.007 50 E CA 0.829 57.129 56.400 -0.166 0.000 0.845 50 E CB 0.067 29.628 29.700 -0.231 0.000 0.766 50 E HN 0.638 nan 8.360 nan 0.000 0.507 51 Y N -0.306 119.988 120.300 -0.009 0.000 2.458 51 Y HA 0.291 4.841 4.550 -0.000 0.000 0.256 51 Y C 0.661 176.556 175.900 -0.010 0.000 1.159 51 Y CA -0.647 57.447 58.100 -0.010 0.000 1.261 51 Y CB 0.731 39.186 38.460 -0.008 0.000 1.119 51 Y HN -0.119 nan 8.280 nan 0.000 0.524 52 A N 0.498 123.380 122.820 0.102 0.000 2.545 52 A HA 0.357 4.677 4.320 -0.000 0.000 0.253 52 A C 1.597 179.210 177.584 0.047 0.000 1.074 52 A CA 1.109 53.184 52.037 0.065 0.000 0.760 52 A CB -0.861 18.162 19.000 0.037 0.000 1.005 52 A HN 0.891 nan 8.150 nan 0.000 0.506 53 G N 1.336 110.164 108.800 0.047 0.000 2.225 53 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 53 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 53 G C 0.671 175.595 174.900 0.041 0.000 0.988 53 G CA 0.552 45.671 45.100 0.032 0.000 0.625 53 G HN 0.846 nan 8.290 nan 0.000 0.527 54 L N -0.119 121.150 121.223 0.077 0.000 2.592 54 L HA 0.279 4.619 4.340 -0.000 0.000 0.227 54 L C 1.672 178.591 176.870 0.082 0.000 1.127 54 L CA -0.069 54.831 54.840 0.099 0.000 0.884 54 L CB 0.171 42.340 42.059 0.183 0.000 1.065 54 L HN 0.089 nan 8.230 nan 0.000 0.457 55 R N 0.400 120.933 120.500 0.054 0.000 4.164 55 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 55 R C -0.180 176.120 176.300 -0.001 0.000 1.712 55 R CA 0.108 56.213 56.100 0.008 0.000 1.457 55 R CB -0.033 30.264 30.300 -0.006 0.000 1.387 55 R HN -0.094 nan 8.270 nan 0.000 0.785 56 T N -0.093 114.461 114.554 -0.000 0.000 3.047 56 T HA 0.284 4.634 4.350 -0.000 0.000 0.340 56 T C -2.414 172.278 174.700 -0.015 0.000 1.421 56 T CA -1.347 60.748 62.100 -0.008 0.000 1.090 56 T CB 1.593 70.459 68.868 -0.003 0.000 1.292 56 T HN 0.155 nan 8.240 nan 0.000 0.480 57 P HA 0.367 nan 4.420 nan 0.000 0.258 57 P C 0.315 177.586 177.300 -0.049 0.000 1.416 57 P CA -0.207 62.873 63.100 -0.033 0.000 0.927 57 P CB -0.312 31.367 31.700 -0.035 0.000 1.444 58 A N 0.743 123.537 122.820 -0.045 0.000 2.598 58 A HA -0.046 4.274 4.320 -0.000 0.000 0.239 58 A C 0.344 177.872 177.584 -0.093 0.000 1.032 58 A CA 0.773 52.772 52.037 -0.065 0.000 0.760 58 A CB -0.206 18.770 19.000 -0.039 0.000 0.946 58 A HN 0.298 nan 8.150 nan 0.000 0.512 59 E N 0.704 120.808 120.200 -0.160 0.000 2.336 59 E HA 0.488 4.838 4.350 -0.000 0.000 0.267 59 E C -0.747 175.686 176.600 -0.277 0.000 0.906 59 E CA -0.637 55.644 56.400 -0.199 0.000 0.781 59 E CB 2.076 31.634 29.700 -0.238 0.000 1.261 59 E HN 0.620 nan 8.360 nan 0.000 0.436 60 S N 0.770 116.342 115.700 -0.214 0.000 2.541 60 S HA 0.269 4.739 4.470 -0.000 0.000 0.283 60 S C 0.250 174.701 174.600 -0.248 0.000 1.196 60 S CA -0.403 57.696 58.200 -0.168 0.000 1.062 60 S CB 0.318 63.485 63.200 -0.056 0.000 1.009 60 S HN 0.475 nan 8.310 nan 0.000 0.502 61 F N 3.264 123.174 119.950 -0.067 0.000 2.512 61 F HA 0.247 4.773 4.527 -0.000 0.000 0.296 61 F C 1.931 177.627 175.800 -0.174 0.000 1.110 61 F CA 0.880 58.828 58.000 -0.085 0.000 1.446 61 F CB -0.369 38.602 39.000 -0.049 0.000 1.092 61 F HN 0.954 nan 8.300 nan 0.000 0.554 62 G N 0.018 108.707 108.800 -0.186 0.000 2.525 62 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 62 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 62 G C -0.086 174.487 174.900 -0.545 0.000 1.238 62 G CA -0.344 44.364 45.100 -0.654 0.000 0.926 62 G HN 0.214 nan 8.290 nan 0.000 0.574 63 S N 0.343 115.883 115.700 -0.266 0.000 2.632 63 S HA 0.598 5.068 4.470 -0.000 0.000 0.267 63 S C 1.363 175.981 174.600 0.030 0.000 1.276 63 S CA 1.347 59.577 58.200 0.051 0.000 0.998 63 S CB 1.102 64.368 63.200 0.110 0.000 0.953 63 S HN 2.596 nan 8.310 nan 0.000 0.547 64 G N 1.423 110.252 108.800 0.048 0.000 2.307 64 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 64 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 64 G C 0.438 175.336 174.900 -0.004 0.000 1.005 64 G CA 0.053 45.165 45.100 0.019 0.000 0.634 64 G HN 0.724 nan 8.290 nan 0.000 0.496 65 R N 0.594 121.086 120.500 -0.014 0.000 2.586 65 R HA 0.542 4.882 4.340 -0.000 0.000 0.336 65 R C 1.400 177.679 176.300 -0.035 0.000 1.060 65 R CA 0.571 56.636 56.100 -0.059 0.000 1.079 65 R CB 0.207 30.411 30.300 -0.160 0.000 1.317 65 R HN 1.491 nan 8.270 nan 0.000 0.568 66 G N 1.047 109.850 108.800 0.005 0.000 2.249 66 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 66 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 66 G C -0.415 174.498 174.900 0.021 0.000 1.036 66 G CA 0.464 45.572 45.100 0.013 0.000 0.824 66 G HN 0.525 nan 8.290 nan 0.000 0.504 67 Q N -1.169 118.663 119.800 0.053 0.000 2.451 67 Q HA 0.711 5.050 4.340 -0.000 0.000 0.281 67 Q C 0.150 176.237 176.000 0.145 0.000 1.099 67 Q CA -0.520 55.327 55.803 0.072 0.000 0.806 67 Q CB 2.072 30.840 28.738 0.051 0.000 1.419 67 Q HN 0.753 nan 8.270 nan 0.000 0.427 68 A N 0.623 123.512 122.820 0.115 0.000 2.462 68 A HA 0.114 4.434 4.320 -0.000 0.000 0.243 68 A C -0.501 177.228 177.584 0.242 0.000 1.076 68 A CA -0.031 52.075 52.037 0.115 0.000 0.773 68 A CB -0.206 18.826 19.000 0.055 0.000 1.010 68 A HN 0.737 nan 8.150 nan 0.000 0.493 69 H N 1.496 120.597 119.070 0.051 0.000 3.460 69 H HA 0.253 4.809 4.556 -0.000 0.000 0.238 69 H C -0.648 174.706 175.328 0.043 0.000 1.752 69 H CA -0.423 55.659 56.048 0.056 0.000 1.503 69 H CB -0.398 29.387 29.762 0.038 0.000 1.830 69 H HN 0.276 nan 8.280 nan 0.000 0.614 70 V N 3.517 123.530 119.914 0.165 0.000 2.495 70 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 70 V C -2.028 174.107 176.094 0.068 0.000 1.031 70 V CA -2.340 60.018 62.300 0.097 0.000 0.871 70 V CB 1.954 33.826 31.823 0.081 0.000 0.988 70 V HN 0.417 nan 8.190 nan 0.000 0.432 71 P HA 0.184 nan 4.420 nan 0.000 0.263 71 P C -0.733 176.562 177.300 -0.008 0.000 1.195 71 P CA 0.259 63.346 63.100 -0.022 0.000 0.762 71 P CB 0.345 32.031 31.700 -0.023 0.000 0.799 72 K N 2.512 122.885 120.400 -0.045 0.000 2.385 72 K HA 0.613 4.933 4.320 -0.000 0.000 0.248 72 K C -0.751 175.826 176.600 -0.037 0.000 0.955 72 K CA -0.815 55.478 56.287 0.010 0.000 0.816 72 K CB 1.808 34.398 32.500 0.150 0.000 1.250 72 K HN 0.189 nan 8.250 nan 0.000 0.434 73 Q N 1.590 121.396 119.800 0.010 0.000 2.263 73 Q HA 0.197 4.537 4.340 -0.000 0.000 0.266 73 Q C -1.642 174.378 176.000 0.034 0.000 1.002 73 Q CA -0.148 55.655 55.803 0.001 0.000 0.790 73 Q CB 1.105 29.837 28.738 -0.009 0.000 1.272 73 Q HN 0.587 nan 8.270 nan 0.000 0.435 74 D N 3.619 124.047 120.400 0.046 0.000 2.751 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 74 D C 0.626 176.966 176.300 0.067 0.000 1.149 74 D CA 2.004 56.036 54.000 0.053 0.000 0.682 74 D CB -1.244 39.575 40.800 0.031 0.000 1.068 74 D HN 1.145 nan 8.370 nan 0.000 0.429 75 G N -0.911 107.954 108.800 0.108 0.000 2.162 75 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.260 75 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.260 75 G C 0.369 175.319 174.900 0.083 0.000 0.976 75 G CA 0.594 45.759 45.100 0.108 0.000 0.655 75 G HN 0.523 nan 8.290 nan 0.000 0.533 76 R N 0.420 120.961 120.500 0.069 0.000 2.514 76 R HA 0.734 5.074 4.340 -0.000 0.000 0.301 76 R C 0.543 176.873 176.300 0.051 0.000 0.962 76 R CA 0.381 56.511 56.100 0.050 0.000 0.882 76 R CB 1.310 31.631 30.300 0.034 0.000 1.143 76 R HN 0.624 nan 8.270 nan 0.000 0.452 77 A N 2.994 125.842 122.820 0.047 0.000 2.440 77 A HA 0.559 4.879 4.320 -0.000 0.000 0.251 77 A C -0.233 177.366 177.584 0.026 0.000 1.089 77 A CA 0.047 52.109 52.037 0.041 0.000 0.779 77 A CB 0.379 19.404 19.000 0.041 0.000 1.022 77 A HN 0.520 nan 8.150 nan 0.000 0.492 78 R N -0.312 120.198 120.500 0.017 0.000 2.869 78 R HA 0.625 4.965 4.340 -0.000 0.000 0.263 78 R C 1.061 177.364 176.300 0.006 0.000 1.066 78 R CA -0.155 55.951 56.100 0.010 0.000 0.960 78 R CB 0.538 30.840 30.300 0.004 0.000 1.221 78 R HN 0.968 nan 8.270 nan 0.000 0.474 79 R N -0.884 119.620 120.500 0.005 0.000 1.252 79 R HA -0.247 4.093 4.340 -0.000 0.000 0.031 79 R C -0.104 176.194 176.300 -0.003 0.000 0.958 79 R CA 2.115 58.217 56.100 0.003 0.000 1.965 79 R CB -1.901 28.400 30.300 0.001 0.000 0.201 79 R HN 0.511 nan 8.270 nan 0.000 0.724 80 V N -0.451 119.462 119.914 -0.003 0.000 2.928 80 V HA 0.061 4.181 4.120 -0.000 0.000 0.307 80 V C -1.513 174.574 176.094 -0.011 0.000 1.105 80 V CA -0.062 62.234 62.300 -0.007 0.000 1.223 80 V CB 0.565 32.389 31.823 0.001 0.000 0.930 80 V HN 0.312 nan 8.190 nan 0.000 0.499 81 P HA -0.163 nan 4.420 nan 0.000 0.219 81 P C 1.579 178.873 177.300 -0.010 0.000 1.146 81 P CA 1.581 64.666 63.100 -0.025 0.000 0.808 81 P CB -0.017 31.656 31.700 -0.046 0.000 0.779 82 Q N -0.731 119.067 119.800 -0.003 0.000 2.432 82 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 82 Q C 0.531 176.536 176.000 0.008 0.000 0.945 82 Q CA 0.398 56.204 55.803 0.004 0.000 0.924 82 Q CB -0.372 28.370 28.738 0.007 0.000 1.016 82 Q HN 0.046 nan 8.270 nan 0.000 0.503 83 A N 1.494 124.319 122.820 0.008 0.000 2.328 83 A HA 0.482 4.802 4.320 -0.000 0.000 0.284 83 A C -0.048 177.542 177.584 0.011 0.000 1.160 83 A CA -0.596 51.449 52.037 0.012 0.000 0.818 83 A CB 0.908 19.917 19.000 0.015 0.000 1.087 83 A HN 0.121 nan 8.150 nan 0.000 0.504 84 V N 4.337 124.259 119.914 0.013 0.000 2.673 84 V HA 0.094 4.214 4.120 -0.000 0.000 0.303 84 V C 0.719 176.820 176.094 0.012 0.000 1.046 84 V CA 0.540 62.847 62.300 0.012 0.000 1.126 84 V CB 0.366 32.197 31.823 0.013 0.000 0.934 84 V HN 1.060 nan 8.190 nan 0.000 0.487 85 K N 0.984 121.391 120.400 0.011 0.000 3.553 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.303 85 K C 0.603 177.210 176.600 0.011 0.000 1.327 85 K CA 1.173 57.468 56.287 0.012 0.000 0.983 85 K CB -1.935 30.572 32.500 0.013 0.000 1.275 85 K HN 1.020 nan 8.250 nan 0.000 0.453 86 G N 1.189 109.994 108.800 0.008 0.000 2.563 86 G HA2 0.410 4.370 3.960 -0.000 0.000 0.283 86 G HA3 0.410 4.370 3.960 -0.000 0.000 0.283 86 G C 0.255 175.156 174.900 0.000 0.000 1.309 86 G CA -0.203 44.900 45.100 0.005 0.000 1.022 86 G HN 0.323 nan 8.290 nan 0.000 0.501 87 R N -1.430 119.066 120.500 -0.007 0.000 2.774 87 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 87 R C -0.083 176.200 176.300 -0.028 0.000 1.068 87 R CA -0.223 55.867 56.100 -0.017 0.000 1.180 87 R CB 0.316 30.598 30.300 -0.031 0.000 1.077 87 R HN 0.286 nan 8.270 nan 0.000 0.513 88 S N -0.171 115.508 115.700 -0.035 0.000 2.475 88 S HA 0.347 4.817 4.470 -0.000 0.000 0.281 88 S C 1.014 175.564 174.600 -0.085 0.000 1.198 88 S CA -0.071 58.107 58.200 -0.037 0.000 1.063 88 S CB 1.247 64.436 63.200 -0.019 0.000 0.972 88 S HN 0.691 nan 8.310 nan 0.000 0.486 89 A N 4.559 127.312 122.820 -0.112 0.000 1.845 89 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 89 A C 0.827 178.140 177.584 -0.453 0.000 1.195 89 A CA 1.228 53.104 52.037 -0.268 0.000 0.616 89 A CB -0.382 18.477 19.000 -0.234 0.000 0.832 89 A HN 0.905 nan 8.150 nan 0.000 0.443 90 H N -0.382 118.678 119.070 -0.017 0.000 2.380 90 H HA 0.313 4.869 4.556 -0.000 0.000 0.231 90 H C -2.508 172.804 175.328 -0.026 0.000 1.415 90 H CA -1.616 54.417 56.048 -0.024 0.000 1.433 90 H CB 0.069 29.819 29.762 -0.019 0.000 1.544 90 H HN 0.487 nan 8.280 nan 0.000 0.503 91 P HA 0.285 nan 4.420 nan 0.000 0.276 91 P C -2.730 174.551 177.300 -0.031 0.000 1.261 91 P CA -1.606 61.499 63.100 0.008 0.000 0.800 91 P CB 0.663 32.354 31.700 -0.015 0.000 1.066 92 P HA 0.224 nan 4.420 nan 0.000 0.268 92 P C -0.632 176.521 177.300 -0.244 0.000 1.205 92 P CA 0.332 63.288 63.100 -0.241 0.000 0.771 92 P CB 0.301 31.767 31.700 -0.390 0.000 0.858 93 K N 1.212 121.453 120.400 -0.265 0.000 2.426 93 K HA 0.272 4.592 4.320 -0.000 0.000 0.254 93 K C 1.044 177.528 176.600 -0.194 0.000 0.936 93 K CA -0.502 55.676 56.287 -0.182 0.000 0.801 93 K CB 1.323 33.757 32.500 -0.109 0.000 1.139 93 K HN 0.206 nan 8.250 nan 0.000 0.424 94 T N 1.834 116.303 114.554 -0.141 0.000 2.759 94 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 94 T C 0.893 175.554 174.700 -0.066 0.000 1.042 94 T CA 1.750 63.794 62.100 -0.093 0.000 1.140 94 T CB -0.015 68.824 68.868 -0.049 0.000 0.864 94 T HN 0.546 nan 8.240 nan 0.000 0.455 95 E N 0.993 121.155 120.200 -0.062 0.000 2.338 95 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 95 E C 0.968 177.542 176.600 -0.043 0.000 1.007 95 E CA 0.399 56.773 56.400 -0.044 0.000 0.849 95 E CB -0.039 29.637 29.700 -0.040 0.000 0.774 95 E HN 0.395 nan 8.360 nan 0.000 0.506 96 K N 2.067 122.430 120.400 -0.062 0.000 2.451 96 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 96 K C -0.458 176.122 176.600 -0.033 0.000 1.020 96 K CA -0.138 56.117 56.287 -0.054 0.000 1.008 96 K CB 0.439 32.890 32.500 -0.081 0.000 0.917 96 K HN -0.135 nan 8.250 nan 0.000 0.478 97 D N 4.233 124.621 120.400 -0.019 0.000 2.336 97 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 97 D C 0.049 176.350 176.300 0.001 0.000 1.213 97 D CA 0.080 54.076 54.000 -0.006 0.000 0.870 97 D CB 0.589 41.386 40.800 -0.005 0.000 1.076 97 D HN 0.505 nan 8.370 nan 0.000 0.483 98 R N 1.723 122.231 120.500 0.013 0.000 2.427 98 R HA 0.108 4.448 4.340 -0.000 0.000 0.262 98 R C 0.670 176.986 176.300 0.026 0.000 0.943 98 R CA -0.297 55.820 56.100 0.028 0.000 1.081 98 R CB 0.339 30.672 30.300 0.055 0.000 1.166 98 R HN 0.374 nan 8.270 nan 0.000 0.534 99 S N 0.026 115.736 115.700 0.017 0.000 2.646 99 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 99 S C -0.091 174.516 174.600 0.011 0.000 1.222 99 S CA -0.729 57.480 58.200 0.015 0.000 1.014 99 S CB 1.307 64.514 63.200 0.012 0.000 0.991 99 S HN 0.079 nan 8.310 nan 0.000 0.533 100 L N 1.745 122.974 121.223 0.010 0.000 2.381 100 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 100 L C -0.926 175.947 176.870 0.006 0.000 0.988 100 L CA -0.835 54.009 54.840 0.007 0.000 0.824 100 L CB 1.818 43.881 42.059 0.008 0.000 1.263 100 L HN 0.665 nan 8.230 nan 0.000 0.410 101 D N 2.556 122.958 120.400 0.004 0.000 2.313 101 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 101 D C -0.908 175.393 176.300 0.002 0.000 1.094 101 D CA 0.112 54.113 54.000 0.003 0.000 0.925 101 D CB 1.633 42.434 40.800 0.002 0.000 1.188 101 D HN 0.079 nan 8.370 nan 0.000 0.430 102 L N 2.090 123.314 121.223 0.002 0.000 2.562 102 L HA 0.333 4.673 4.340 -0.000 0.000 0.266 102 L C -1.450 175.420 176.870 0.000 0.000 0.949 102 L CA -0.672 54.169 54.840 0.001 0.000 0.879 102 L CB 1.534 43.593 42.059 0.001 0.000 1.278 102 L HN 0.206 nan 8.230 nan 0.000 0.404 103 N N 2.985 121.685 118.700 -0.001 0.000 2.407 103 N HA 0.023 4.763 4.740 -0.000 0.000 0.250 103 N C 0.614 176.123 175.510 -0.001 0.000 1.236 103 N CA 0.075 53.125 53.050 -0.001 0.000 0.879 103 N CB 0.615 39.101 38.487 -0.002 0.000 1.088 103 N HN 0.569 nan 8.380 nan 0.000 0.450 104 D N 1.984 122.384 120.400 -0.001 0.000 2.123 104 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 104 D C 1.233 177.531 176.300 -0.003 0.000 0.992 104 D CA 1.418 55.417 54.000 -0.002 0.000 0.833 104 D CB 0.183 40.982 40.800 -0.001 0.000 0.954 104 D HN 0.512 nan 8.370 nan 0.000 0.455 105 K N 0.560 120.958 120.400 -0.004 0.000 2.057 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 105 K C 2.132 178.728 176.600 -0.007 0.000 1.049 105 K CA 0.874 57.158 56.287 -0.005 0.000 0.931 105 K CB -0.050 32.448 32.500 -0.004 0.000 0.714 105 K HN 0.139 nan 8.250 nan 0.000 0.440 106 E N 0.701 120.898 120.200 -0.005 0.000 2.106 106 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 106 E C 2.173 178.769 176.600 -0.007 0.000 0.984 106 E CA 0.867 57.264 56.400 -0.006 0.000 0.806 106 E CB 0.164 29.861 29.700 -0.004 0.000 0.750 106 E HN 0.142 nan 8.360 nan 0.000 0.458 107 R N 0.241 120.738 120.500 -0.006 0.000 2.073 107 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 107 R C 2.249 178.543 176.300 -0.010 0.000 1.120 107 R CA 1.501 57.597 56.100 -0.006 0.000 0.967 107 R CB 0.003 30.301 30.300 -0.004 0.000 0.862 107 R HN 0.212 nan 8.270 nan 0.000 0.436 108 Q N 0.285 120.079 119.800 -0.010 0.000 2.170 108 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 108 Q C 2.055 178.043 176.000 -0.021 0.000 0.976 108 Q CA 1.226 57.021 55.803 -0.014 0.000 0.858 108 Q CB -0.091 28.640 28.738 -0.011 0.000 0.907 108 Q HN 0.222 nan 8.270 nan 0.000 0.433 109 L N 0.434 121.646 121.223 -0.018 0.000 2.093 109 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 109 L C 2.051 178.906 176.870 -0.026 0.000 1.085 109 L CA 2.003 56.830 54.840 -0.022 0.000 0.755 109 L CB -0.740 41.309 42.059 -0.016 0.000 0.904 109 L HN 0.103 nan 8.230 nan 0.000 0.435 110 A N -1.325 121.482 122.820 -0.021 0.000 1.929 110 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 110 A C 2.237 179.804 177.584 -0.029 0.000 1.176 110 A CA 1.592 53.617 52.037 -0.021 0.000 0.628 110 A CB -0.913 18.079 19.000 -0.013 0.000 0.816 110 A HN 0.287 nan 8.150 nan 0.000 0.444 111 V N 0.177 120.074 119.914 -0.030 0.000 2.295 111 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 111 V C 2.638 178.693 176.094 -0.065 0.000 1.049 111 V CA 2.323 64.601 62.300 -0.036 0.000 1.024 111 V CB -0.826 30.981 31.823 -0.027 0.000 0.648 111 V HN 0.542 nan 8.190 nan 0.000 0.447 112 R N -0.199 120.257 120.500 -0.073 0.000 2.081 112 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 112 R C 2.642 178.867 176.300 -0.125 0.000 1.131 112 R CA 1.622 57.653 56.100 -0.115 0.000 0.960 112 R CB -0.592 29.655 30.300 -0.087 0.000 0.856 112 R HN 0.445 nan 8.270 nan 0.000 0.436 113 S N 0.204 115.858 115.700 -0.077 0.000 2.402 113 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 113 S C 1.952 176.517 174.600 -0.059 0.000 1.021 113 S CA 1.068 59.232 58.200 -0.059 0.000 0.974 113 S CB -0.044 63.136 63.200 -0.033 0.000 0.800 113 S HN 0.455 nan 8.310 nan 0.000 0.484 114 A N 0.837 123.623 122.820 -0.056 0.000 1.968 114 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 114 A C 1.990 179.540 177.584 -0.057 0.000 1.169 114 A CA 0.874 52.888 52.037 -0.039 0.000 0.638 114 A CB -0.547 18.437 19.000 -0.026 0.000 0.812 114 A HN 0.493 nan 8.150 nan 0.000 0.446 115 L N -0.281 120.861 121.223 -0.135 0.000 2.027 115 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 115 L C 2.849 179.517 176.870 -0.336 0.000 1.074 115 L CA 1.956 56.633 54.840 -0.271 0.000 0.745 115 L CB -1.108 40.653 42.059 -0.496 0.000 0.898 115 L HN 0.380 nan 8.230 nan 0.000 0.433 116 A N -1.007 121.650 122.820 -0.272 0.000 1.972 116 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 116 A C 2.387 179.997 177.584 0.043 0.000 1.169 116 A CA 1.522 53.503 52.037 -0.093 0.000 0.635 116 A CB -0.825 18.133 19.000 -0.069 0.000 0.810 116 A HN 0.432 nan 8.150 nan 0.000 0.446 117 A N -1.201 121.630 122.820 0.019 0.000 2.067 117 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 117 A C 2.133 179.761 177.584 0.074 0.000 1.158 117 A CA 1.975 54.039 52.037 0.045 0.000 0.661 117 A CB -0.987 18.030 19.000 0.029 0.000 0.801 117 A HN 0.392 nan 8.150 nan 0.000 0.452 118 T N -0.175 114.444 114.554 0.108 0.000 2.995 118 T HA 0.117 4.467 4.350 -0.000 0.000 0.269 118 T C 1.757 176.557 174.700 0.166 0.000 1.091 118 T CA 1.090 63.276 62.100 0.143 0.000 1.128 118 T CB -0.159 68.868 68.868 0.265 0.000 0.891 118 T HN 0.542 nan 8.240 nan 0.000 0.492 119 A N 0.732 123.687 122.820 0.225 0.000 2.251 119 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 119 A C 0.741 178.376 177.584 0.085 0.000 1.187 119 A CA -0.020 52.111 52.037 0.158 0.000 0.823 119 A CB 0.125 19.274 19.000 0.248 0.000 0.846 119 A HN 0.251 nan 8.150 nan 0.000 0.486 120 D N 0.007 120.456 120.400 0.082 0.000 2.460 120 D HA 0.560 5.200 4.640 -0.000 0.000 0.232 120 D C 1.109 177.463 176.300 0.090 0.000 1.079 120 D CA 0.331 54.375 54.000 0.075 0.000 0.864 120 D CB 1.260 42.103 40.800 0.070 0.000 1.048 120 D HN 0.062 nan 8.370 nan 0.000 0.523 121 A N 3.989 126.873 122.820 0.108 0.000 1.948 121 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 121 A C 1.684 179.408 177.584 0.234 0.000 1.177 121 A CA 1.412 53.572 52.037 0.203 0.000 0.636 121 A CB -0.114 19.023 19.000 0.228 0.000 0.815 121 A HN 0.602 nan 8.150 nan 0.000 0.449 122 D N -0.301 120.182 120.400 0.137 0.000 2.117 122 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 122 D C 1.988 178.355 176.300 0.111 0.000 0.982 122 D CA 0.993 55.055 54.000 0.103 0.000 0.828 122 D CB -0.216 40.623 40.800 0.064 0.000 0.967 122 D HN 0.449 nan 8.370 nan 0.000 0.464 123 L N 0.865 122.152 121.223 0.106 0.000 2.005 123 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 123 L C 2.603 179.556 176.870 0.139 0.000 1.072 123 L CA 0.743 55.642 54.840 0.098 0.000 0.744 123 L CB -0.179 41.927 42.059 0.078 0.000 0.895 123 L HN -0.098 nan 8.230 nan 0.000 0.433 124 V N 0.034 120.048 119.914 0.166 0.000 2.380 124 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 124 V C 2.636 178.960 176.094 0.383 0.000 1.063 124 V CA 1.900 64.328 62.300 0.213 0.000 1.055 124 V CB -0.927 30.923 31.823 0.044 0.000 0.657 124 V HN 0.551 nan 8.190 nan 0.000 0.455 125 A N -0.792 122.258 122.820 0.382 0.000 1.970 125 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 125 A C 2.011 179.677 177.584 0.136 0.000 1.170 125 A CA 1.498 53.698 52.037 0.271 0.000 0.645 125 A CB -0.453 18.593 19.000 0.077 0.000 0.816 125 A HN 0.501 nan 8.150 nan 0.000 0.447 126 D N -0.504 119.963 120.400 0.112 0.000 2.144 126 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 126 D C 2.032 178.364 176.300 0.053 0.000 0.978 126 D CA 0.856 54.894 54.000 0.063 0.000 0.833 126 D CB -0.254 40.579 40.800 0.055 0.000 0.961 126 D HN 0.450 nan 8.370 nan 0.000 0.470 127 R N -0.531 120.019 120.500 0.085 0.000 2.120 127 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 127 R C 1.281 177.547 176.300 -0.058 0.000 1.123 127 R CA 1.514 57.637 56.100 0.039 0.000 0.975 127 R CB 0.157 30.526 30.300 0.115 0.000 0.866 127 R HN 0.312 nan 8.270 nan 0.000 0.446 128 G N -1.420 107.364 108.800 -0.027 0.000 2.421 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.188 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.188 128 G C -0.543 174.324 174.900 -0.055 0.000 1.001 128 G CA -0.126 44.925 45.100 -0.082 0.000 0.693 128 G HN 0.471 nan 8.290 nan 0.000 0.479 129 H N 2.003 121.146 119.070 0.122 0.000 3.001 129 H HA 0.411 4.967 4.556 -0.000 0.000 0.334 129 H C 0.027 175.523 175.328 0.280 0.000 1.034 129 H CA 0.681 56.837 56.048 0.179 0.000 1.420 129 H CB 0.651 30.506 29.762 0.155 0.000 1.405 129 H HN 0.127 nan 8.280 nan 0.000 0.593 130 E N 4.035 124.433 120.200 0.330 0.000 2.156 130 E HA 0.296 4.646 4.350 -0.000 0.000 0.279 130 E C -0.761 176.034 176.600 0.326 0.000 0.965 130 E CA -0.493 56.022 56.400 0.192 0.000 0.789 130 E CB 1.141 30.888 29.700 0.079 0.000 1.098 130 E HN 0.533 nan 8.360 nan 0.000 0.397 131 F N -1.414 118.547 119.950 0.018 0.000 2.708 131 F HA 0.357 4.884 4.527 -0.000 0.000 0.309 131 F C -1.265 174.536 175.800 0.002 0.000 1.120 131 F CA -1.223 56.779 58.000 0.004 0.000 0.978 131 F CB 1.058 40.050 39.000 -0.014 0.000 1.283 131 F HN 0.018 nan 8.300 nan 0.000 0.439 132 D N 2.598 123.040 120.400 0.069 0.000 2.505 132 D HA 0.478 5.118 4.640 -0.000 0.000 0.242 132 D C -0.646 175.711 176.300 0.094 0.000 1.136 132 D CA -0.191 53.806 54.000 -0.004 0.000 0.954 132 D CB 0.808 41.611 40.800 0.005 0.000 1.002 132 D HN 0.691 nan 8.370 nan 0.000 0.512 133 R N 1.279 121.876 120.500 0.163 0.000 2.664 133 R HA 0.184 4.524 4.340 -0.000 0.000 0.266 133 R C -0.693 175.734 176.300 0.212 0.000 1.046 133 R CA -0.471 55.752 56.100 0.205 0.000 0.885 133 R CB 1.384 31.835 30.300 0.253 0.000 1.254 133 R HN 0.017 nan 8.270 nan 0.000 0.465 134 D N 1.029 121.510 120.400 0.134 0.000 2.338 134 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 134 D C -0.364 176.001 176.300 0.108 0.000 0.967 134 D CA 0.776 54.844 54.000 0.113 0.000 0.896 134 D CB 0.353 41.195 40.800 0.070 0.000 1.028 134 D HN 0.452 nan 8.370 nan 0.000 0.493 135 E N 0.464 120.715 120.200 0.085 0.000 2.343 135 E HA 0.452 4.802 4.350 -0.000 0.000 0.269 135 E C -0.707 175.902 176.600 0.014 0.000 1.047 135 E CA -0.222 56.209 56.400 0.052 0.000 0.874 135 E CB 2.308 32.049 29.700 0.069 0.000 1.033 135 E HN -0.246 nan 8.360 nan 0.000 0.409 136 V N 3.577 123.479 119.914 -0.020 0.000 2.966 136 V HA 0.242 4.362 4.120 -0.000 0.000 0.288 136 V C -2.433 173.625 176.094 -0.060 0.000 1.380 136 V CA -1.512 60.741 62.300 -0.078 0.000 0.966 136 V CB 2.422 34.170 31.823 -0.126 0.000 1.115 136 V HN 0.625 nan 8.190 nan 0.000 0.436 137 P HA 0.237 nan 4.420 nan 0.000 0.273 137 P C -0.623 176.645 177.300 -0.053 0.000 1.250 137 P CA -0.019 63.066 63.100 -0.026 0.000 0.793 137 P CB 0.938 32.755 31.700 0.195 0.000 1.011 138 V N 1.322 121.187 119.914 -0.082 0.000 2.432 138 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 138 V C 0.580 176.668 176.094 -0.010 0.000 1.046 138 V CA -0.293 61.950 62.300 -0.095 0.000 0.945 138 V CB 1.156 32.852 31.823 -0.211 0.000 0.992 138 V HN 0.228 nan 8.190 nan 0.000 0.471 139 V N 6.303 126.254 119.914 0.061 0.000 2.435 139 V HA 0.571 4.691 4.120 -0.000 0.000 0.290 139 V C -0.068 176.101 176.094 0.126 0.000 1.030 139 V CA -0.341 62.006 62.300 0.077 0.000 0.881 139 V CB 1.856 33.693 31.823 0.025 0.000 0.983 139 V HN 0.627 nan 8.190 nan 0.000 0.445 140 V N 3.084 123.035 119.914 0.061 0.000 3.001 140 V HA 0.542 4.662 4.120 -0.000 0.000 0.314 140 V C 0.224 176.370 176.094 0.087 0.000 1.099 140 V CA -0.740 61.605 62.300 0.074 0.000 0.989 140 V CB 2.634 34.430 31.823 -0.044 0.000 1.040 140 V HN 0.976 nan 8.190 nan 0.000 0.434 141 S N 0.472 116.239 115.700 0.113 0.000 2.579 141 S HA 0.063 4.533 4.470 -0.000 0.000 0.275 141 S C 0.567 175.254 174.600 0.144 0.000 1.345 141 S CA -0.192 58.072 58.200 0.106 0.000 1.031 141 S CB 0.504 63.761 63.200 0.094 0.000 0.892 141 S HN 0.713 nan 8.310 nan 0.000 0.529 142 D N 0.859 121.330 120.400 0.118 0.000 2.311 142 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 142 D C 0.843 177.228 176.300 0.141 0.000 0.972 142 D CA 0.905 54.984 54.000 0.131 0.000 0.887 142 D CB -0.347 40.507 40.800 0.090 0.000 0.915 142 D HN 0.601 nan 8.370 nan 0.000 0.497 143 D N -0.605 119.872 120.400 0.128 0.000 2.350 143 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 143 D C 1.556 177.926 176.300 0.118 0.000 0.968 143 D CA 0.085 54.144 54.000 0.099 0.000 0.894 143 D CB -0.305 40.542 40.800 0.079 0.000 0.909 143 D HN 0.253 nan 8.370 nan 0.000 0.520 144 F N 1.857 121.831 119.950 0.040 0.000 2.171 144 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 144 F C 1.903 177.713 175.800 0.018 0.000 1.090 144 F CA 1.197 59.220 58.000 0.038 0.000 1.293 144 F CB 0.106 39.146 39.000 0.068 0.000 1.013 144 F HN -0.106 nan 8.300 nan 0.000 0.486 145 E N -0.331 119.911 120.200 0.070 0.000 2.409 145 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 145 E C 0.951 177.493 176.600 -0.097 0.000 1.024 145 E CA 0.857 57.245 56.400 -0.020 0.000 0.861 145 E CB -0.186 29.553 29.700 0.065 0.000 0.788 145 E HN 0.532 nan 8.360 nan 0.000 0.521 146 D N 0.041 120.383 120.400 -0.097 0.000 2.360 146 D HA 0.071 4.711 4.640 -0.000 0.000 0.210 146 D C 0.634 176.853 176.300 -0.134 0.000 1.047 146 D CA 0.091 54.038 54.000 -0.088 0.000 0.854 146 D CB 0.458 41.234 40.800 -0.041 0.000 0.936 146 D HN 0.116 nan 8.370 nan 0.000 0.514 147 L N 0.629 121.712 121.223 -0.234 0.000 2.461 147 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 147 L C 1.460 178.201 176.870 -0.215 0.000 1.197 147 L CA -0.215 54.476 54.840 -0.248 0.000 0.836 147 L CB 1.428 43.244 42.059 -0.405 0.000 1.105 147 L HN -0.197 nan 8.230 nan 0.000 0.477 148 V N -0.263 119.557 119.914 -0.157 0.000 3.058 148 V HA 0.092 4.212 4.120 -0.000 0.000 0.233 148 V C 0.467 176.491 176.094 -0.117 0.000 1.255 148 V CA 0.276 62.500 62.300 -0.125 0.000 1.267 148 V CB 0.327 32.098 31.823 -0.086 0.000 1.049 148 V HN 0.587 nan 8.190 nan 0.000 0.486 149 K N 1.287 121.627 120.400 -0.101 0.000 2.298 149 K HA 0.292 4.611 4.320 -0.000 0.000 0.280 149 K C 1.103 177.648 176.600 -0.092 0.000 1.032 149 K CA 0.080 56.318 56.287 -0.081 0.000 0.958 149 K CB 1.161 33.626 32.500 -0.058 0.000 0.978 149 K HN 0.157 nan 8.250 nan 0.000 0.472 150 T N 2.253 116.760 114.554 -0.078 0.000 2.720 150 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 150 T C 1.583 176.257 174.700 -0.043 0.000 1.037 150 T CA 1.490 63.546 62.100 -0.073 0.000 1.144 150 T CB 0.077 68.915 68.868 -0.051 0.000 0.864 150 T HN 0.509 nan 8.240 nan 0.000 0.444 151 Q N 0.477 120.259 119.800 -0.031 0.000 2.291 151 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 151 Q C 2.080 178.070 176.000 -0.016 0.000 0.970 151 Q CA 0.838 56.631 55.803 -0.016 0.000 0.876 151 Q CB -0.102 28.626 28.738 -0.017 0.000 0.935 151 Q HN 0.629 nan 8.270 nan 0.000 0.455 152 E N -0.063 120.119 120.200 -0.030 0.000 2.358 152 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 152 E C 1.681 178.285 176.600 0.006 0.000 1.010 152 E CA 0.471 56.858 56.400 -0.021 0.000 0.856 152 E CB 0.373 30.048 29.700 -0.042 0.000 0.795 152 E HN 0.137 nan 8.360 nan 0.000 0.504 153 V N 0.218 120.134 119.914 0.003 0.000 2.878 153 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 153 V C 2.133 178.303 176.094 0.127 0.000 1.075 153 V CA 0.662 63.011 62.300 0.083 0.000 1.096 153 V CB 0.252 32.078 31.823 0.005 0.000 0.724 153 V HN 0.103 nan 8.190 nan 0.000 0.467 154 V N -0.262 119.697 119.914 0.076 0.000 2.307 154 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 154 V C 2.595 178.692 176.094 0.005 0.000 1.045 154 V CA 2.330 64.672 62.300 0.070 0.000 1.024 154 V CB -0.655 31.175 31.823 0.011 0.000 0.651 154 V HN 0.529 nan 8.190 nan 0.000 0.449 155 S N -0.044 115.657 115.700 0.001 0.000 2.359 155 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 155 S C 1.890 176.508 174.600 0.029 0.000 1.035 155 S CA 1.880 60.077 58.200 -0.005 0.000 1.018 155 S CB -0.414 62.788 63.200 0.003 0.000 0.876 155 S HN 0.438 nan 8.310 nan 0.000 0.448 156 L N 1.826 123.094 121.223 0.076 0.000 2.046 156 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 156 L C 1.918 178.840 176.870 0.087 0.000 1.077 156 L CA 1.627 56.528 54.840 0.102 0.000 0.747 156 L CB -0.734 41.434 42.059 0.183 0.000 0.896 156 L HN 0.301 nan 8.230 nan 0.000 0.432 157 L N -0.836 120.464 121.223 0.129 0.000 2.083 157 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 157 L C 2.483 179.418 176.870 0.109 0.000 1.083 157 L CA 1.444 56.369 54.840 0.141 0.000 0.752 157 L CB -0.649 41.563 42.059 0.256 0.000 0.899 157 L HN 0.344 nan 8.230 nan 0.000 0.433 158 E N 0.311 120.547 120.200 0.059 0.000 2.077 158 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 158 E C 2.311 178.922 176.600 0.019 0.000 0.989 158 E CA 1.133 57.543 56.400 0.015 0.000 0.800 158 E CB -0.180 29.464 29.700 -0.095 0.000 0.746 158 E HN 0.491 nan 8.360 nan 0.000 0.452 159 A N 0.866 123.694 122.820 0.013 0.000 2.015 159 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 159 A C 1.964 179.540 177.584 -0.014 0.000 1.163 159 A CA 0.880 52.923 52.037 0.011 0.000 0.646 159 A CB -0.290 18.725 19.000 0.025 0.000 0.806 159 A HN 0.143 nan 8.150 nan 0.000 0.448 160 L N -0.590 120.609 121.223 -0.039 0.000 2.611 160 L HA 0.070 4.410 4.340 -0.000 0.000 0.229 160 L C -0.296 176.535 176.870 -0.065 0.000 1.137 160 L CA 0.016 54.779 54.840 -0.127 0.000 0.901 160 L CB -0.324 41.619 42.059 -0.193 0.000 1.098 160 L HN 0.342 nan 8.230 nan 0.000 0.456 161 D N -0.137 120.267 120.400 0.007 0.000 2.751 161 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 161 D C 0.829 177.182 176.300 0.089 0.000 1.149 161 D CA 0.756 54.787 54.000 0.052 0.000 0.682 161 D CB -0.976 39.850 40.800 0.043 0.000 1.068 161 D HN 0.228 nan 8.370 nan 0.000 0.429 162 V N -0.609 119.354 119.914 0.081 0.000 3.432 162 V HA -0.008 4.112 4.120 -0.000 0.000 0.298 162 V C 1.697 177.853 176.094 0.104 0.000 1.464 162 V CA 0.605 62.950 62.300 0.075 0.000 1.046 162 V CB 0.351 32.148 31.823 -0.044 0.000 0.887 162 V HN 0.321 nan 8.190 nan 0.000 0.441 163 H N 0.873 119.974 119.070 0.052 0.000 2.491 163 H HA 0.079 4.635 4.556 -0.000 0.000 0.290 163 H C 2.044 177.414 175.328 0.069 0.000 1.050 163 H CA 1.607 57.693 56.048 0.063 0.000 1.309 163 H CB 0.227 30.023 29.762 0.056 0.000 1.392 163 H HN 0.458 nan 8.280 nan 0.000 0.554 164 A N 0.273 123.132 122.820 0.066 0.000 1.986 164 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 164 A C 2.128 179.698 177.584 -0.023 0.000 1.171 164 A CA 1.982 54.035 52.037 0.027 0.000 0.640 164 A CB -0.585 18.459 19.000 0.073 0.000 0.811 164 A HN 0.590 nan 8.150 nan 0.000 0.451 165 D N -0.207 120.198 120.400 0.008 0.000 2.144 165 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 165 D C 1.675 177.953 176.300 -0.037 0.000 0.984 165 D CA 1.092 55.114 54.000 0.037 0.000 0.834 165 D CB -0.212 40.642 40.800 0.091 0.000 0.955 165 D HN 0.514 nan 8.370 nan 0.000 0.465 166 I N 0.392 120.870 120.570 -0.153 0.000 2.493 166 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 166 I C 1.464 177.481 176.117 -0.165 0.000 1.160 166 I CA 0.753 61.948 61.300 -0.174 0.000 1.445 166 I CB -0.137 37.694 38.000 -0.282 0.000 1.086 166 I HN -0.029 nan 8.210 nan 0.000 0.433 167 D N 0.598 120.879 120.400 -0.198 0.000 2.149 167 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 167 D C 2.186 178.465 176.300 -0.035 0.000 0.972 167 D CA 0.857 54.806 54.000 -0.085 0.000 0.835 167 D CB -0.217 40.557 40.800 -0.043 0.000 0.966 167 D HN 0.241 nan 8.370 nan 0.000 0.476 168 R N 0.707 121.190 120.500 -0.029 0.000 2.081 168 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 168 R C 1.827 178.121 176.300 -0.009 0.000 1.131 168 R CA 1.437 57.531 56.100 -0.010 0.000 0.960 168 R CB -0.099 30.200 30.300 -0.001 0.000 0.856 168 R HN 0.071 nan 8.270 nan 0.000 0.436 169 A N 0.164 122.979 122.820 -0.008 0.000 2.206 169 A HA -0.067 4.253 4.320 -0.000 0.000 0.211 169 A C 0.792 178.376 177.584 -0.000 0.000 1.158 169 A CA 0.747 52.784 52.037 0.001 0.000 0.761 169 A CB -0.069 18.939 19.000 0.013 0.000 0.801 169 A HN 0.350 nan 8.150 nan 0.000 0.473 170 D N 0.822 121.218 120.400 -0.006 0.000 3.038 170 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 170 D C -0.450 175.852 176.300 0.004 0.000 1.245 170 D CA 0.214 54.213 54.000 -0.002 0.000 0.871 170 D CB -0.407 40.392 40.800 -0.001 0.000 1.089 170 D HN 0.469 nan 8.370 nan 0.000 0.464 171 E N 0.071 120.276 120.200 0.008 0.000 2.432 171 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 171 E C -0.678 175.941 176.600 0.031 0.000 0.937 171 E CA -0.574 55.836 56.400 0.018 0.000 0.812 171 E CB 1.212 30.922 29.700 0.016 0.000 1.377 171 E HN 0.188 nan 8.360 nan 0.000 0.399 172 T N 0.233 114.814 114.554 0.045 0.000 2.910 172 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 172 T C 0.056 174.830 174.700 0.124 0.000 1.015 172 T CA -0.754 61.401 62.100 0.092 0.000 1.094 172 T CB 1.734 70.665 68.868 0.104 0.000 0.968 172 T HN 0.236 nan 8.240 nan 0.000 0.521 173 K N 2.326 122.802 120.400 0.127 0.000 2.244 173 K HA 0.445 4.765 4.320 -0.000 0.000 0.260 173 K C -0.899 175.740 176.600 0.066 0.000 0.951 173 K CA -0.879 55.456 56.287 0.079 0.000 0.826 173 K CB 1.012 33.536 32.500 0.040 0.000 1.108 173 K HN 0.687 nan 8.250 nan 0.000 0.433 174 I N 5.559 126.127 120.570 -0.003 0.000 2.281 174 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 174 I C 0.122 176.175 176.117 -0.105 0.000 1.085 174 I CA -0.519 60.693 61.300 -0.147 0.000 1.257 174 I CB 0.754 38.649 38.000 -0.175 0.000 1.430 174 I HN 0.516 nan 8.210 nan 0.000 0.489 175 K N 4.365 124.702 120.400 -0.104 0.000 2.494 175 K HA 0.259 4.579 4.320 -0.000 0.000 0.273 175 K C 0.294 176.853 176.600 -0.069 0.000 0.970 175 K CA -0.242 56.004 56.287 -0.068 0.000 0.963 175 K CB 0.476 32.942 32.500 -0.058 0.000 0.913 175 K HN 0.660 nan 8.250 nan 0.000 0.502 176 A N 1.442 124.234 122.820 -0.047 0.000 2.316 176 A HA 0.671 4.991 4.320 -0.000 0.000 0.284 176 A C 0.434 177.995 177.584 -0.039 0.000 1.115 176 A CA 0.364 52.377 52.037 -0.041 0.000 0.812 176 A CB 0.434 19.416 19.000 -0.029 0.000 1.064 176 A HN 0.821 nan 8.150 nan 0.000 0.489 177 G N 0.327 109.104 108.800 -0.038 0.000 2.541 177 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 177 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 177 G C 0.027 174.903 174.900 -0.040 0.000 1.286 177 G CA -0.045 45.035 45.100 -0.034 0.000 0.894 177 G HN 0.774 nan 8.290 nan 0.000 0.575 178 Q N 0.040 119.819 119.800 -0.034 0.000 2.515 178 Q HA 0.103 4.443 4.340 -0.000 0.000 0.214 178 Q C 2.473 178.449 176.000 -0.040 0.000 0.971 178 Q CA 0.850 56.632 55.803 -0.035 0.000 0.952 178 Q CB -0.072 28.649 28.738 -0.028 0.000 0.999 178 Q HN 0.934 nan 8.270 nan 0.000 0.524 179 G N 0.602 109.376 108.800 -0.043 0.000 2.450 179 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 179 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 179 G C 1.397 176.269 174.900 -0.046 0.000 1.130 179 G CA 1.033 46.107 45.100 -0.043 0.000 0.760 179 G HN 0.389 nan 8.290 nan 0.000 0.557 180 S N 0.996 116.660 115.700 -0.060 0.000 2.374 180 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 180 S C 2.615 177.187 174.600 -0.048 0.000 1.037 180 S CA 1.845 60.001 58.200 -0.073 0.000 1.024 180 S CB -0.469 62.677 63.200 -0.091 0.000 0.861 180 S HN 0.617 nan 8.310 nan 0.000 0.456 181 A N 0.704 123.501 122.820 -0.038 0.000 2.172 181 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 181 A C 1.954 179.526 177.584 -0.021 0.000 1.154 181 A CA 0.696 52.717 52.037 -0.026 0.000 0.701 181 A CB -0.257 18.729 19.000 -0.024 0.000 0.789 181 A HN 0.648 nan 8.150 nan 0.000 0.465 182 R N -1.590 118.895 120.500 -0.025 0.000 2.546 182 R HA 0.315 4.655 4.340 -0.000 0.000 0.320 182 R C 0.925 177.217 176.300 -0.013 0.000 1.021 182 R CA 0.419 56.507 56.100 -0.021 0.000 1.088 182 R CB 0.280 30.561 30.300 -0.032 0.000 1.278 182 R HN 0.547 nan 8.270 nan 0.000 0.557 183 G N 1.960 110.756 108.800 -0.007 0.000 2.141 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 183 G C 0.325 175.235 174.900 0.017 0.000 0.982 183 G CA -0.312 44.794 45.100 0.010 0.000 0.662 183 G HN 0.327 nan 8.290 nan 0.000 0.527 184 R N 0.032 120.529 120.500 -0.006 0.000 3.135 184 R HA 0.331 4.671 4.340 -0.000 0.000 0.343 184 R C 1.540 177.816 176.300 -0.040 0.000 1.227 184 R CA -0.003 56.095 56.100 -0.004 0.000 1.227 184 R CB 0.467 30.759 30.300 -0.014 0.000 1.436 184 R HN 0.327 nan 8.270 nan 0.000 0.595 185 K N 0.385 120.740 120.400 -0.075 0.000 2.031 185 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 185 K C -0.164 176.222 176.600 -0.357 0.000 1.049 185 K CA 1.268 57.395 56.287 -0.266 0.000 0.939 185 K CB 0.229 32.478 32.500 -0.418 0.000 0.717 185 K HN 0.104 nan 8.250 nan 0.000 0.438 186 Y N 0.003 120.300 120.300 -0.005 0.000 2.488 186 Y HA 0.350 4.900 4.550 -0.000 0.000 0.325 186 Y C 0.014 175.912 175.900 -0.004 0.000 1.204 186 Y CA -0.907 57.191 58.100 -0.004 0.000 1.229 186 Y CB 1.381 39.840 38.460 -0.002 0.000 1.274 186 Y HN 0.048 nan 8.280 nan 0.000 0.493 187 R N 0.927 121.533 120.500 0.178 0.000 2.692 187 R HA 0.737 5.077 4.340 -0.000 0.000 0.269 187 R C -1.950 174.399 176.300 0.082 0.000 1.030 187 R CA -1.029 55.127 56.100 0.093 0.000 0.882 187 R CB 1.787 32.116 30.300 0.048 0.000 1.250 187 R HN 0.846 nan 8.270 nan 0.000 0.465 188 R N 1.091 121.621 120.500 0.050 0.000 2.663 188 R HA 0.582 4.922 4.340 -0.000 0.000 0.267 188 R C -2.827 173.485 176.300 0.019 0.000 1.038 188 R CA -1.995 54.126 56.100 0.035 0.000 0.886 188 R CB 1.405 31.725 30.300 0.032 0.000 1.249 188 R HN 0.508 nan 8.270 nan 0.000 0.463 189 P HA 0.054 nan 4.420 nan 0.000 0.267 189 P C -0.901 176.402 177.300 0.004 0.000 1.200 189 P CA 0.003 63.099 63.100 -0.008 0.000 0.772 189 P CB 0.667 32.357 31.700 -0.018 0.000 0.855 190 A N 2.172 124.992 122.820 -0.001 0.000 2.309 190 A HA 0.482 4.802 4.320 -0.000 0.000 0.290 190 A C 0.943 178.580 177.584 0.088 0.000 1.206 190 A CA 0.070 52.130 52.037 0.039 0.000 0.850 190 A CB -0.087 18.940 19.000 0.045 0.000 1.118 190 A HN 0.588 nan 8.150 nan 0.000 0.523 191 S N 3.504 119.267 115.700 0.105 0.000 3.997 191 S HA 0.572 5.042 4.470 -0.000 0.000 0.204 191 S C 0.384 175.025 174.600 0.068 0.000 1.001 191 S CA -0.429 57.855 58.200 0.141 0.000 1.662 191 S CB -0.534 62.714 63.200 0.080 0.000 0.765 191 S HN 0.558 nan 8.310 nan 0.000 0.681 192 I N 2.051 122.593 120.570 -0.046 0.000 2.529 192 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 192 I C -0.592 175.347 176.117 -0.298 0.000 1.082 192 I CA -0.489 60.637 61.300 -0.290 0.000 1.406 192 I CB 0.900 38.609 38.000 -0.485 0.000 1.405 192 I HN 0.395 nan 8.210 nan 0.000 0.548 193 L N 7.533 128.506 121.223 -0.417 0.000 2.272 193 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 193 L C -1.219 175.361 176.870 -0.483 0.000 1.032 193 L CA 0.212 54.877 54.840 -0.291 0.000 0.810 193 L CB 0.553 42.467 42.059 -0.242 0.000 1.205 193 L HN 0.222 nan 8.230 nan 0.000 0.422 194 F N 5.157 125.023 119.950 -0.140 0.000 2.385 194 F HA 0.497 5.024 4.527 -0.000 0.000 0.360 194 F C -0.038 175.673 175.800 -0.148 0.000 1.122 194 F CA -0.685 57.230 58.000 -0.142 0.000 1.090 194 F CB 1.545 40.554 39.000 0.016 0.000 1.150 194 F HN 0.114 nan 8.300 nan 0.000 0.472 195 V N 3.302 123.134 119.914 -0.137 0.000 2.311 195 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 195 V C 0.201 176.317 176.094 0.037 0.000 1.022 195 V CA -0.660 61.562 62.300 -0.129 0.000 0.830 195 V CB 0.857 32.418 31.823 -0.437 0.000 1.012 195 V HN 0.891 nan 8.190 nan 0.000 0.452 196 T N 1.013 115.633 114.554 0.111 0.000 2.892 196 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 196 T C 0.911 175.685 174.700 0.124 0.000 1.004 196 T CA 0.114 62.307 62.100 0.154 0.000 0.950 196 T CB 1.860 70.837 68.868 0.183 0.000 1.309 196 T HN 0.400 nan 8.240 nan 0.000 0.592 197 S N -1.468 114.301 115.700 0.115 0.000 2.575 197 S HA 0.142 4.612 4.470 -0.000 0.000 0.230 197 S C 0.845 175.486 174.600 0.069 0.000 1.062 197 S CA 0.041 58.297 58.200 0.093 0.000 0.913 197 S CB -0.203 63.051 63.200 0.092 0.000 0.837 197 S HN 0.652 nan 8.310 nan 0.000 0.487 198 D N 1.052 121.490 120.400 0.064 0.000 2.468 198 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 198 D C 0.121 176.443 176.300 0.037 0.000 0.994 198 D CA 0.706 54.733 54.000 0.045 0.000 0.932 198 D CB 0.290 41.112 40.800 0.038 0.000 1.078 198 D HN 0.460 nan 8.370 nan 0.000 0.473 199 E N 0.224 120.446 120.200 0.037 0.000 2.340 199 E HA 0.398 4.748 4.350 -0.000 0.000 0.273 199 E C -2.691 173.929 176.600 0.035 0.000 0.891 199 E CA -1.988 54.428 56.400 0.026 0.000 0.757 199 E CB 2.886 32.592 29.700 0.009 0.000 1.231 199 E HN -0.181 nan 8.360 nan 0.000 0.439 200 P HA -0.059 nan 4.420 nan 0.000 0.267 200 P C -0.492 176.819 177.300 0.018 0.000 1.200 200 P CA -0.029 63.094 63.100 0.040 0.000 0.772 200 P CB 0.565 32.282 31.700 0.029 0.000 0.855 201 S N 1.839 117.558 115.700 0.032 0.000 2.507 201 S HA 0.010 4.480 4.470 -0.000 0.000 0.299 201 S C 1.135 175.671 174.600 -0.106 0.000 1.214 201 S CA 0.060 58.228 58.200 -0.053 0.000 1.137 201 S CB -0.794 62.387 63.200 -0.032 0.000 1.009 201 S HN 0.378 nan 8.310 nan 0.000 0.512 202 T N 5.239 119.726 114.554 -0.111 0.000 2.867 202 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 202 T C 2.114 176.731 174.700 -0.138 0.000 1.057 202 T CA 1.219 63.258 62.100 -0.101 0.000 1.136 202 T CB -0.333 68.485 68.868 -0.083 0.000 0.874 202 T HN 0.769 nan 8.240 nan 0.000 0.466 203 A N 1.104 123.803 122.820 -0.200 0.000 1.969 203 A HA 0.336 4.656 4.320 -0.000 0.000 0.218 203 A C 2.418 179.852 177.584 -0.249 0.000 1.169 203 A CA 1.484 53.386 52.037 -0.226 0.000 0.635 203 A CB -0.608 18.212 19.000 -0.300 0.000 0.810 203 A HN 0.502 nan 8.150 nan 0.000 0.445 204 A N 0.116 122.734 122.820 -0.337 0.000 2.169 204 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 204 A C 2.033 179.444 177.584 -0.287 0.000 1.168 204 A CA 0.717 52.469 52.037 -0.474 0.000 0.813 204 A CB -0.334 17.970 19.000 -1.161 0.000 0.861 204 A HN 0.649 nan 8.150 nan 0.000 0.481 205 R N 0.299 120.698 120.500 -0.168 0.000 2.103 205 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 205 R C 1.425 177.707 176.300 -0.029 0.000 1.142 205 R CA 2.090 58.152 56.100 -0.063 0.000 0.960 205 R CB -0.708 29.567 30.300 -0.041 0.000 0.858 205 R HN 0.355 nan 8.270 nan 0.000 0.439 206 N N 0.259 118.934 118.700 -0.042 0.000 2.521 206 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 206 N C -0.203 175.305 175.510 -0.003 0.000 1.146 206 N CA 0.042 53.079 53.050 -0.021 0.000 0.893 206 N CB 0.041 38.511 38.487 -0.028 0.000 0.975 206 N HN 0.186 nan 8.380 nan 0.000 0.451 207 L N 1.032 122.259 121.223 0.006 0.000 2.490 207 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 207 L C 0.608 177.510 176.870 0.053 0.000 1.201 207 L CA -0.737 54.130 54.840 0.045 0.000 0.869 207 L CB 0.304 42.418 42.059 0.091 0.000 1.123 207 L HN 0.109 nan 8.230 nan 0.000 0.484 208 A N 3.094 125.938 122.820 0.040 0.000 2.553 208 A HA 0.322 4.642 4.320 -0.000 0.000 0.258 208 A C 1.361 178.970 177.584 0.042 0.000 1.069 208 A CA 0.613 52.666 52.037 0.027 0.000 0.767 208 A CB -0.566 18.440 19.000 0.010 0.000 0.997 208 A HN 1.178 nan 8.150 nan 0.000 0.512 209 G N 1.270 110.094 108.800 0.040 0.000 2.189 209 G HA2 0.068 4.028 3.960 -0.000 0.000 0.267 209 G HA3 0.068 4.028 3.960 -0.000 0.000 0.267 209 G C 0.673 175.620 174.900 0.077 0.000 0.975 209 G CA 0.731 45.861 45.100 0.050 0.000 0.644 209 G HN 2.254 nan 8.290 nan 0.000 0.537 210 A N -0.239 122.646 122.820 0.109 0.000 2.407 210 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 210 A C 0.111 177.781 177.584 0.143 0.000 1.082 210 A CA 0.413 52.560 52.037 0.184 0.000 0.785 210 A CB 0.442 19.614 19.000 0.286 0.000 1.020 210 A HN 0.303 nan 8.150 nan 0.000 0.489 211 D N 0.473 120.974 120.400 0.167 0.000 2.787 211 D HA 0.454 5.094 4.640 -0.000 0.000 0.246 211 D C -0.792 175.604 176.300 0.161 0.000 1.150 211 D CA -0.067 54.000 54.000 0.112 0.000 0.864 211 D CB 2.154 42.986 40.800 0.054 0.000 1.481 211 D HN 0.470 nan 8.370 nan 0.000 0.509 212 V N -0.798 119.188 119.914 0.119 0.000 2.732 212 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 212 V C -0.290 175.844 176.094 0.067 0.000 1.053 212 V CA -0.485 61.891 62.300 0.127 0.000 0.957 212 V CB 1.404 33.279 31.823 0.088 0.000 1.018 212 V HN 0.707 nan 8.190 nan 0.000 0.452 213 A N 2.040 124.896 122.820 0.059 0.000 2.599 213 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 213 A C -0.480 177.126 177.584 0.036 0.000 1.101 213 A CA -0.528 51.526 52.037 0.028 0.000 0.674 213 A CB 1.659 20.654 19.000 -0.007 0.000 1.277 213 A HN 0.949 nan 8.150 nan 0.000 0.419 214 T N 0.467 115.042 114.554 0.035 0.000 2.863 214 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 214 T C 1.324 176.059 174.700 0.058 0.000 1.009 214 T CA 0.390 62.521 62.100 0.051 0.000 0.989 214 T CB 1.528 70.424 68.868 0.048 0.000 1.004 214 T HN 1.532 nan 8.240 nan 0.000 0.455 215 A N 2.341 125.214 122.820 0.088 0.000 1.986 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 215 A C 2.345 179.979 177.584 0.084 0.000 1.171 215 A CA 2.470 54.577 52.037 0.117 0.000 0.640 215 A CB -0.793 18.298 19.000 0.152 0.000 0.811 215 A HN 0.875 nan 8.150 nan 0.000 0.451 216 S N -0.100 115.637 115.700 0.062 0.000 2.436 216 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 216 S C 1.272 175.894 174.600 0.036 0.000 1.014 216 S CA 1.019 59.247 58.200 0.046 0.000 0.950 216 S CB -0.233 62.990 63.200 0.039 0.000 0.784 216 S HN 0.848 nan 8.310 nan 0.000 0.504 217 E N 0.451 120.671 120.200 0.034 0.000 2.676 217 E HA 0.350 4.700 4.350 -0.000 0.000 0.222 217 E C 0.025 176.637 176.600 0.021 0.000 0.968 217 E CA -0.416 55.999 56.400 0.025 0.000 1.090 217 E CB 0.352 30.064 29.700 0.021 0.000 1.066 217 E HN 0.245 nan 8.360 nan 0.000 0.496 218 V N 2.978 122.907 119.914 0.025 0.000 2.617 218 V HA 0.048 4.168 4.120 -0.000 0.000 0.304 218 V C -0.525 175.574 176.094 0.008 0.000 1.040 218 V CA 0.131 62.438 62.300 0.012 0.000 1.149 218 V CB -0.074 31.752 31.823 0.006 0.000 0.914 218 V HN 0.532 nan 8.190 nan 0.000 0.487 219 N N 3.612 122.312 118.700 0.001 0.000 2.741 219 N HA 0.432 5.172 4.740 -0.000 0.000 0.310 219 N C 0.690 176.196 175.510 -0.006 0.000 1.295 219 N CA -0.095 52.955 53.050 -0.001 0.000 0.893 219 N CB 0.496 38.984 38.487 0.002 0.000 1.247 219 N HN 0.426 nan 8.380 nan 0.000 0.596 220 T N -0.528 114.023 114.554 -0.005 0.000 2.759 220 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 220 T C 1.126 175.824 174.700 -0.003 0.000 1.042 220 T CA 1.471 63.567 62.100 -0.007 0.000 1.140 220 T CB -0.330 68.534 68.868 -0.005 0.000 0.864 220 T HN 0.522 nan 8.240 nan 0.000 0.455 221 E N 0.589 120.789 120.200 -0.000 0.000 2.150 221 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 221 E C 1.928 178.528 176.600 0.001 0.000 0.985 221 E CA 0.825 57.227 56.400 0.003 0.000 0.814 221 E CB -0.033 29.671 29.700 0.005 0.000 0.752 221 E HN 0.466 nan 8.360 nan 0.000 0.466 222 D N 0.550 120.946 120.400 -0.006 0.000 2.097 222 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 222 D C 1.891 178.174 176.300 -0.030 0.000 0.989 222 D CA 0.814 54.804 54.000 -0.018 0.000 0.827 222 D CB -0.025 40.758 40.800 -0.028 0.000 0.966 222 D HN 0.100 nan 8.370 nan 0.000 0.456 223 L N 0.211 121.417 121.223 -0.027 0.000 2.109 223 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 223 L C 1.183 178.051 176.870 -0.003 0.000 1.086 223 L CA 0.738 55.563 54.840 -0.025 0.000 0.760 223 L CB -0.887 41.163 42.059 -0.015 0.000 0.910 223 L HN -0.092 nan 8.230 nan 0.000 0.437 224 A N 0.184 123.007 122.820 0.006 0.000 3.317 224 A HA 0.495 4.815 4.320 -0.000 0.000 0.307 224 A C -2.413 175.183 177.584 0.020 0.000 1.003 224 A CA -1.017 51.032 52.037 0.020 0.000 0.882 224 A CB -0.170 18.839 19.000 0.015 0.000 1.136 224 A HN -0.052 nan 8.150 nan 0.000 0.488 225 P HA 0.095 nan 4.420 nan 0.000 0.261 225 P C 1.084 178.393 177.300 0.015 0.000 1.183 225 P CA 2.144 65.257 63.100 0.021 0.000 0.761 225 P CB 0.614 32.331 31.700 0.029 0.000 0.785 226 G N 3.050 111.856 108.800 0.010 0.000 2.155 226 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.257 226 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.257 226 G C 0.859 175.763 174.900 0.007 0.000 0.983 226 G CA 0.378 45.482 45.100 0.007 0.000 0.676 226 G HN 1.046 nan 8.290 nan 0.000 0.528 227 G N -1.583 107.222 108.800 0.009 0.000 2.176 227 G HA2 0.196 4.156 3.960 -0.000 0.000 0.253 227 G HA3 0.196 4.156 3.960 -0.000 0.000 0.253 227 G C 0.707 175.613 174.900 0.011 0.000 0.979 227 G CA 1.175 46.280 45.100 0.008 0.000 0.641 227 G HN 2.309 nan 8.290 nan 0.000 0.530 228 A N 1.261 124.090 122.820 0.015 0.000 2.302 228 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 228 A C -1.601 176.003 177.584 0.034 0.000 1.235 228 A CA -0.996 51.053 52.037 0.020 0.000 0.876 228 A CB 0.570 19.579 19.000 0.015 0.000 1.133 228 A HN 0.190 nan 8.150 nan 0.000 0.533 229 P HA 0.381 nan 4.420 nan 0.000 0.272 229 P C 0.681 178.018 177.300 0.060 0.000 1.240 229 P CA 1.108 64.231 63.100 0.037 0.000 0.791 229 P CB 0.654 32.370 31.700 0.028 0.000 0.978 230 G N 0.221 109.055 108.800 0.057 0.000 2.452 230 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.275 230 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.275 230 G C -0.163 174.787 174.900 0.083 0.000 1.131 230 G CA -0.540 44.601 45.100 0.068 0.000 1.031 230 G HN 0.679 nan 8.290 nan 0.000 0.511 231 R N 0.017 120.525 120.500 0.014 0.000 2.410 231 R HA 0.549 4.889 4.340 -0.000 0.000 0.288 231 R C 0.585 176.625 176.300 -0.434 0.000 1.051 231 R CA -1.046 54.992 56.100 -0.104 0.000 1.021 231 R CB 0.464 30.735 30.300 -0.048 0.000 1.032 231 R HN 0.413 nan 8.270 nan 0.000 0.481 232 L N 4.361 124.966 121.223 -1.031 0.000 2.530 232 L HA 0.148 4.488 4.340 -0.000 0.000 0.273 232 L C -0.954 175.567 176.870 -0.583 0.000 1.141 232 L CA 1.154 55.505 54.840 -0.815 0.000 0.905 232 L CB 0.475 41.970 42.059 -0.940 0.000 1.202 232 L HN 0.652 nan 8.230 nan 0.000 0.473 233 T N 3.744 118.039 114.554 -0.432 0.000 2.942 233 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 233 T C -0.901 173.560 174.700 -0.398 0.000 1.044 233 T CA -0.524 61.318 62.100 -0.429 0.000 1.023 233 T CB 2.085 70.749 68.868 -0.340 0.000 1.123 233 T HN 0.455 nan 8.240 nan 0.000 0.512 234 V N 2.463 122.076 119.914 -0.502 0.000 2.509 234 V HA 0.623 4.743 4.120 -0.000 0.000 0.289 234 V C -1.641 174.268 176.094 -0.309 0.000 1.026 234 V CA -0.734 61.346 62.300 -0.368 0.000 0.872 234 V CB -0.057 31.465 31.823 -0.503 0.000 1.017 234 V HN 0.746 nan 8.190 nan 0.000 0.436 235 F N 3.212 123.070 119.950 -0.154 0.000 2.375 235 F HA 0.662 5.189 4.527 0.000 0.000 0.317 235 F C 1.088 176.841 175.800 -0.080 0.000 1.124 235 F CA -0.110 57.846 58.000 -0.074 0.000 1.050 235 F CB 1.590 40.573 39.000 -0.029 0.000 1.314 235 F HN 0.409 nan 8.300 nan 0.000 0.511 236 T N -0.062 114.621 114.554 0.215 0.000 2.859 236 T HA 0.139 4.489 4.350 -0.000 0.000 0.281 236 T C 0.948 175.729 174.700 0.135 0.000 1.005 236 T CA -0.467 61.717 62.100 0.139 0.000 1.025 236 T CB 1.354 70.320 68.868 0.163 0.000 0.977 236 T HN 0.753 nan 8.240 nan 0.000 0.458 237 E N 2.259 122.513 120.200 0.089 0.000 2.108 237 E HA -0.175 4.175 4.350 -0.000 0.000 0.203 237 E C 1.805 178.437 176.600 0.054 0.000 1.022 237 E CA 2.081 58.512 56.400 0.052 0.000 0.823 237 E CB -0.042 29.680 29.700 0.037 0.000 0.744 237 E HN 0.540 nan 8.360 nan 0.000 0.456 238 S N -0.377 115.367 115.700 0.074 0.000 2.387 238 S HA -0.048 4.422 4.470 -0.000 0.000 0.226 238 S C 1.897 176.554 174.600 0.095 0.000 1.026 238 S CA 0.756 58.998 58.200 0.071 0.000 0.972 238 S CB -0.178 63.064 63.200 0.070 0.000 0.814 238 S HN 0.518 nan 8.310 nan 0.000 0.477 239 A N 1.885 124.790 122.820 0.141 0.000 1.877 239 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 239 A C 2.057 179.781 177.584 0.233 0.000 1.186 239 A CA 1.111 53.273 52.037 0.208 0.000 0.620 239 A CB -0.812 18.349 19.000 0.268 0.000 0.822 239 A HN 0.452 nan 8.150 nan 0.000 0.443 240 L N -0.493 120.829 121.223 0.166 0.000 2.127 240 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 240 L C 2.574 179.424 176.870 -0.035 0.000 1.089 240 L CA 2.389 57.183 54.840 -0.076 0.000 0.757 240 L CB -1.133 40.813 42.059 -0.188 0.000 0.899 240 L HN 0.429 nan 8.230 nan 0.000 0.434 241 A N -0.509 122.319 122.820 0.013 0.000 1.898 241 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 241 A C 2.225 179.834 177.584 0.040 0.000 1.183 241 A CA 1.217 53.263 52.037 0.016 0.000 0.622 241 A CB -0.441 18.568 19.000 0.014 0.000 0.824 241 A HN 0.558 nan 8.150 nan 0.000 0.444 242 E N -0.299 119.938 120.200 0.062 0.000 2.150 242 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 242 E C 1.587 178.231 176.600 0.073 0.000 0.985 242 E CA 1.093 57.532 56.400 0.065 0.000 0.814 242 E CB -0.099 29.645 29.700 0.074 0.000 0.752 242 E HN 0.223 nan 8.360 nan 0.000 0.466 243 V N 0.713 120.690 119.914 0.106 0.000 3.078 243 V HA -0.173 3.947 4.120 -0.000 0.000 0.265 243 V C 2.087 178.214 176.094 0.055 0.000 1.122 243 V CA 1.386 63.755 62.300 0.113 0.000 1.141 243 V CB -0.372 31.588 31.823 0.228 0.000 0.735 243 V HN 0.472 nan 8.190 nan 0.000 0.498 244 A N -0.476 122.378 122.820 0.056 0.000 1.930 244 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 244 A C 1.879 179.472 177.584 0.016 0.000 1.175 244 A CA 1.476 53.538 52.037 0.041 0.000 0.627 244 A CB -0.280 18.746 19.000 0.044 0.000 0.815 244 A HN 0.629 nan 8.150 nan 0.000 0.443 245 E N -0.142 120.069 120.200 0.019 0.000 2.368 245 E HA 0.072 4.422 4.350 -0.000 0.000 0.188 245 E C 0.204 176.807 176.600 0.006 0.000 1.061 245 E CA -0.428 55.978 56.400 0.011 0.000 0.933 245 E CB 0.263 29.971 29.700 0.014 0.000 1.091 245 E HN 0.349 nan 8.360 nan 0.000 0.458 246 R N 0.000 120.501 120.500 0.001 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 246 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535