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 2zbb_1_D DATA FIRST_RESID 54 DATA SEQUENCE LAGLAGQSRI DASLKASLLR AVVERQRALP LVLADDAAIR GALLSPDRPS DATA SEQUENCE LDRINRKLEA LATSAEAAVI YLIDRSGVAV AASNWQEPTS FVGNDYAFRD DATA SEQUENCE YFRLAVRDGM AEHFAMGTVS NRPGLYISRR VDGPGGPLGV IVAKLEFDGV DATA SEQUENCE EADWQASGKP AYVTDRRGIV LITSLPSWRF MTTKPIAEDR LAPIRESLQF DATA SEQUENCE GDAPLLPLPF RKIEARPDGS STLDALLPGD STAAFLRVET MVPSTNWRLE DATA SEQUENCE QLSPL 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 54 L HA 0.000 nan 4.340 nan 0.000 0.249 54 L C 0.000 176.861 176.870 -0.014 0.000 1.165 54 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 54 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 55 A N 1.741 124.553 122.820 -0.013 0.000 2.414 55 A HA 0.476 4.798 4.320 0.004 0.000 0.165 55 A C 1.297 178.873 177.584 -0.013 0.000 1.718 55 A CA 0.480 52.510 52.037 -0.013 0.000 1.268 55 A CB 0.120 19.113 19.000 -0.011 0.000 1.547 55 A HN 0.782 nan 8.150 nan 0.000 0.462 56 G N -0.179 108.614 108.800 -0.012 0.000 3.155 56 G HA2 0.291 4.253 3.960 0.004 0.000 0.213 56 G HA3 0.291 4.253 3.960 0.004 0.000 0.213 56 G C 0.923 175.816 174.900 -0.013 0.000 1.196 56 G CA 1.211 46.304 45.100 -0.012 0.000 0.846 56 G HN 0.459 nan 8.290 nan 0.000 0.516 57 L N -0.269 120.945 121.223 -0.014 0.000 2.526 57 L HA 0.534 4.876 4.340 0.004 0.000 0.210 57 L C 2.748 179.608 176.870 -0.017 0.000 1.048 57 L CA 1.424 56.255 54.840 -0.015 0.000 0.852 57 L CB -0.505 41.546 42.059 -0.015 0.000 1.128 57 L HN 0.080 nan 8.230 nan 0.000 0.482 58 A N 0.258 123.068 122.820 -0.018 0.000 1.915 58 A HA -0.229 4.093 4.320 0.004 0.000 0.220 58 A C 2.234 179.804 177.584 -0.022 0.000 1.198 58 A CA 2.286 54.310 52.037 -0.021 0.000 0.647 58 A CB -1.694 17.296 19.000 -0.018 0.000 0.825 58 A HN 0.544 nan 8.150 nan 0.000 0.456 59 G N -1.865 106.924 108.800 -0.019 0.000 2.414 59 G HA2 -0.193 3.770 3.960 0.004 0.000 0.215 59 G HA3 -0.193 3.770 3.960 0.004 0.000 0.215 59 G C 1.627 176.515 174.900 -0.020 0.000 1.188 59 G CA 0.903 45.992 45.100 -0.018 0.000 0.783 59 G HN 0.498 nan 8.290 nan 0.000 0.537 60 Q N 0.580 120.369 119.800 -0.019 0.000 2.061 60 Q HA -0.095 4.247 4.340 0.004 0.000 0.204 60 Q C 3.042 179.025 176.000 -0.028 0.000 0.984 60 Q CA 1.586 57.377 55.803 -0.019 0.000 0.846 60 Q CB -0.434 28.294 28.738 -0.015 0.000 0.902 60 Q HN 0.434 nan 8.270 nan 0.000 0.421 61 S N 0.532 116.213 115.700 -0.031 0.000 2.359 61 S HA -0.167 4.305 4.470 0.004 0.000 0.222 61 S C 1.882 176.448 174.600 -0.057 0.000 1.038 61 S CA 1.236 59.409 58.200 -0.045 0.000 1.051 61 S CB -0.242 62.934 63.200 -0.040 0.000 0.944 61 S HN 0.312 nan 8.310 nan 0.000 0.433 62 R N 0.194 120.666 120.500 -0.047 0.000 2.237 62 R HA 0.109 4.451 4.340 0.004 0.000 0.219 62 R C 1.986 178.259 176.300 -0.044 0.000 1.080 62 R CA 0.574 56.644 56.100 -0.049 0.000 0.995 62 R CB -0.271 30.006 30.300 -0.038 0.000 0.875 62 R HN 0.421 nan 8.270 nan 0.000 0.462 63 I N 0.157 120.705 120.570 -0.036 0.000 2.162 63 I HA -0.252 3.920 4.170 0.004 0.000 0.238 63 I C 1.437 177.531 176.117 -0.039 0.000 1.076 63 I CA 1.549 62.832 61.300 -0.029 0.000 1.353 63 I CB -0.214 37.775 38.000 -0.019 0.000 1.063 63 I HN 0.081 nan 8.210 nan 0.000 0.408 64 D N 1.189 121.559 120.400 -0.050 0.000 2.103 64 D HA -0.238 4.405 4.640 0.004 0.000 0.190 64 D C 2.240 178.473 176.300 -0.111 0.000 0.997 64 D CA 1.833 55.792 54.000 -0.068 0.000 0.833 64 D CB -0.260 40.496 40.800 -0.074 0.000 0.961 64 D HN 0.363 nan 8.370 nan 0.000 0.447 65 A N 0.023 122.759 122.820 -0.140 0.000 1.997 65 A HA -0.250 4.072 4.320 0.004 0.000 0.221 65 A C 2.230 179.739 177.584 -0.125 0.000 1.172 65 A CA 2.094 54.019 52.037 -0.187 0.000 0.645 65 A CB -0.760 18.137 19.000 -0.172 0.000 0.813 65 A HN 0.195 nan 8.150 nan 0.000 0.454 66 S N -1.026 114.631 115.700 -0.070 0.000 2.345 66 S HA -0.036 4.437 4.470 0.004 0.000 0.219 66 S C 1.810 176.408 174.600 -0.003 0.000 1.031 66 S CA 1.188 59.369 58.200 -0.031 0.000 0.984 66 S CB -0.374 62.814 63.200 -0.020 0.000 0.874 66 S HN 0.346 nan 8.310 nan 0.000 0.451 67 L N 2.249 123.472 121.223 -0.001 0.000 1.990 67 L HA -0.132 4.210 4.340 0.004 0.000 0.213 67 L C 2.349 179.264 176.870 0.075 0.000 1.072 67 L CA 1.792 56.652 54.840 0.034 0.000 0.755 67 L CB -0.931 41.146 42.059 0.030 0.000 0.889 67 L HN 0.232 nan 8.230 nan 0.000 0.432 68 K N -0.812 119.604 120.400 0.027 0.000 2.034 68 K HA -0.266 4.056 4.320 0.004 0.000 0.214 68 K C 2.102 178.838 176.600 0.226 0.000 1.051 68 K CA 1.811 58.143 56.287 0.075 0.000 0.931 68 K CB -0.487 31.766 32.500 -0.413 0.000 0.715 68 K HN 0.375 nan 8.250 nan 0.000 0.446 69 A N 1.407 124.281 122.820 0.090 0.000 1.883 69 A HA -0.203 4.120 4.320 0.004 0.000 0.217 69 A C 2.215 179.900 177.584 0.168 0.000 1.186 69 A CA 2.454 54.578 52.037 0.145 0.000 0.624 69 A CB -0.724 18.316 19.000 0.066 0.000 0.822 69 A HN 0.461 nan 8.150 nan 0.000 0.444 70 S N -0.174 115.598 115.700 0.120 0.000 2.453 70 S HA -0.028 4.445 4.470 0.004 0.000 0.231 70 S C 1.853 176.533 174.600 0.134 0.000 1.005 70 S CA 0.959 59.224 58.200 0.108 0.000 0.949 70 S CB -0.526 62.716 63.200 0.071 0.000 0.774 70 S HN 0.451 nan 8.310 nan 0.000 0.510 71 L N 0.660 121.990 121.223 0.178 0.000 2.012 71 L HA -0.049 4.293 4.340 0.004 0.000 0.210 71 L C 2.365 179.356 176.870 0.202 0.000 1.073 71 L CA 1.765 56.720 54.840 0.191 0.000 0.748 71 L CB -0.724 41.492 42.059 0.262 0.000 0.891 71 L HN 0.401 nan 8.230 nan 0.000 0.431 72 L N 0.621 122.017 121.223 0.288 0.000 2.027 72 L HA -0.213 4.129 4.340 0.004 0.000 0.206 72 L C 2.878 179.890 176.870 0.236 0.000 1.074 72 L CA 2.001 57.018 54.840 0.294 0.000 0.745 72 L CB -0.823 41.484 42.059 0.413 0.000 0.898 72 L HN 0.278 nan 8.230 nan 0.000 0.433 73 R N -0.338 120.273 120.500 0.184 0.000 2.112 73 R HA -0.259 4.083 4.340 0.004 0.000 0.242 73 R C 2.115 178.470 176.300 0.092 0.000 1.137 73 R CA 2.013 58.180 56.100 0.112 0.000 0.944 73 R CB -0.595 29.754 30.300 0.082 0.000 0.857 73 R HN 0.480 nan 8.270 nan 0.000 0.435 74 A N 0.098 122.973 122.820 0.092 0.000 1.908 74 A HA -0.121 4.201 4.320 0.004 0.000 0.218 74 A C 2.305 179.924 177.584 0.058 0.000 1.181 74 A CA 1.867 53.943 52.037 0.065 0.000 0.627 74 A CB -0.476 18.561 19.000 0.062 0.000 0.818 74 A HN 0.279 nan 8.150 nan 0.000 0.445 75 V N -0.910 119.053 119.914 0.082 0.000 2.446 75 V HA -0.144 3.978 4.120 0.004 0.000 0.244 75 V C 2.538 178.666 176.094 0.056 0.000 1.039 75 V CA 1.473 63.803 62.300 0.051 0.000 1.045 75 V CB -0.449 31.407 31.823 0.055 0.000 0.681 75 V HN 0.341 nan 8.190 nan 0.000 0.459 76 V N 0.096 120.095 119.914 0.141 0.000 2.282 76 V HA -0.347 3.776 4.120 0.004 0.000 0.249 76 V C 2.465 178.590 176.094 0.051 0.000 1.057 76 V CA 2.557 64.941 62.300 0.140 0.000 1.032 76 V CB -0.506 31.420 31.823 0.172 0.000 0.645 76 V HN 0.596 nan 8.190 nan 0.000 0.447 77 E N -0.090 120.134 120.200 0.040 0.000 2.150 77 E HA -0.243 4.110 4.350 0.004 0.000 0.193 77 E C 2.232 178.835 176.600 0.005 0.000 0.985 77 E CA 1.136 57.545 56.400 0.015 0.000 0.814 77 E CB -0.087 29.621 29.700 0.014 0.000 0.752 77 E HN 0.706 nan 8.360 nan 0.000 0.466 78 R N 0.217 120.719 120.500 0.004 0.000 2.152 78 R HA -0.113 4.229 4.340 0.004 0.000 0.232 78 R C 1.718 178.007 176.300 -0.018 0.000 1.117 78 R CA 1.336 57.431 56.100 -0.009 0.000 0.981 78 R CB -0.160 30.133 30.300 -0.012 0.000 0.870 78 R HN 0.094 nan 8.270 nan 0.000 0.451 79 Q N 0.519 120.305 119.800 -0.024 0.000 2.389 79 Q HA 0.066 4.408 4.340 0.004 0.000 0.204 79 Q C 1.795 177.783 176.000 -0.019 0.000 0.944 79 Q CA 0.760 56.543 55.803 -0.033 0.000 0.908 79 Q CB 0.014 28.716 28.738 -0.060 0.000 1.002 79 Q HN 0.455 nan 8.270 nan 0.000 0.493 80 R N 0.856 121.350 120.500 -0.009 0.000 2.081 80 R HA -0.072 4.271 4.340 0.004 0.000 0.235 80 R C 2.253 178.548 176.300 -0.008 0.000 1.131 80 R CA 1.334 57.430 56.100 -0.006 0.000 0.960 80 R CB -0.359 29.937 30.300 -0.006 0.000 0.856 80 R HN 0.246 nan 8.270 nan 0.000 0.436 81 A N 1.009 123.823 122.820 -0.009 0.000 1.940 81 A HA -0.164 4.158 4.320 0.004 0.000 0.219 81 A C 1.883 179.461 177.584 -0.010 0.000 1.176 81 A CA 1.211 53.242 52.037 -0.009 0.000 0.631 81 A CB -0.383 18.612 19.000 -0.009 0.000 0.814 81 A HN 0.082 nan 8.150 nan 0.000 0.446 82 L N -0.474 120.741 121.223 -0.013 0.000 1.976 82 L HA -0.078 4.265 4.340 0.004 0.000 0.209 82 L C -0.220 176.643 176.870 -0.012 0.000 1.071 82 L CA 2.204 57.036 54.840 -0.013 0.000 0.746 82 L CB -2.722 39.327 42.059 -0.017 0.000 0.890 82 L HN 0.197 nan 8.230 nan 0.000 0.432 83 P HA -0.120 nan 4.420 nan 0.000 0.217 83 P C 2.079 179.373 177.300 -0.010 0.000 1.151 83 P CA 0.624 63.716 63.100 -0.014 0.000 0.828 83 P CB -0.029 31.662 31.700 -0.014 0.000 0.788 84 L N -0.482 120.736 121.223 -0.008 0.000 2.089 84 L HA -0.176 4.166 4.340 0.004 0.000 0.213 84 L C 1.942 178.807 176.870 -0.008 0.000 1.079 84 L CA 2.108 56.944 54.840 -0.007 0.000 0.758 84 L CB -0.984 41.071 42.059 -0.007 0.000 0.891 84 L HN -0.151 nan 8.230 nan 0.000 0.433 85 V N -1.377 118.532 119.914 -0.008 0.000 2.685 85 V HA -0.090 4.032 4.120 0.004 0.000 0.244 85 V C 2.337 178.427 176.094 -0.007 0.000 1.054 85 V CA 1.003 63.299 62.300 -0.007 0.000 1.076 85 V CB -0.126 31.693 31.823 -0.007 0.000 0.725 85 V HN 0.366 nan 8.190 nan 0.000 0.467 86 L N 0.858 122.077 121.223 -0.007 0.000 2.012 86 L HA -0.171 4.171 4.340 0.004 0.000 0.210 86 L C 2.794 179.661 176.870 -0.006 0.000 1.073 86 L CA 1.710 56.546 54.840 -0.007 0.000 0.748 86 L CB -0.957 41.098 42.059 -0.007 0.000 0.891 86 L HN 0.358 nan 8.230 nan 0.000 0.431 87 A N -0.366 122.450 122.820 -0.007 0.000 2.054 87 A HA -0.334 3.988 4.320 0.004 0.000 0.223 87 A C 1.880 179.460 177.584 -0.007 0.000 1.169 87 A CA 2.599 54.632 52.037 -0.007 0.000 0.655 87 A CB -0.623 18.371 19.000 -0.010 0.000 0.812 87 A HN 0.491 nan 8.150 nan 0.000 0.462 88 D N -0.768 119.628 120.400 -0.006 0.000 2.369 88 D HA 0.074 4.716 4.640 0.004 0.000 0.231 88 D C -0.173 176.124 176.300 -0.005 0.000 0.967 88 D CA 0.062 54.058 54.000 -0.006 0.000 0.905 88 D CB -0.085 40.712 40.800 -0.006 0.000 1.044 88 D HN 0.277 nan 8.370 nan 0.000 0.487 89 D N -0.067 120.329 120.400 -0.005 0.000 2.877 89 D HA -0.041 4.602 4.640 0.004 0.000 0.220 89 D C 0.670 176.967 176.300 -0.005 0.000 1.089 89 D CA 0.434 54.431 54.000 -0.005 0.000 0.811 89 D CB 0.786 41.582 40.800 -0.006 0.000 1.162 89 D HN 0.206 nan 8.370 nan 0.000 0.513 90 A N 2.986 125.803 122.820 -0.005 0.000 2.119 90 A HA 0.128 4.451 4.320 0.004 0.000 0.216 90 A C 2.061 179.641 177.584 -0.006 0.000 1.152 90 A CA 1.302 53.335 52.037 -0.005 0.000 0.708 90 A CB -0.213 18.784 19.000 -0.005 0.000 0.805 90 A HN 0.601 nan 8.150 nan 0.000 0.460 91 A N 0.877 123.692 122.820 -0.008 0.000 1.835 91 A HA -0.067 4.255 4.320 0.004 0.000 0.215 91 A C 1.957 179.535 177.584 -0.010 0.000 1.199 91 A CA 1.579 53.609 52.037 -0.011 0.000 0.615 91 A CB -0.584 18.407 19.000 -0.015 0.000 0.838 91 A HN 0.368 nan 8.150 nan 0.000 0.444 92 I N 1.008 121.573 120.570 -0.008 0.000 2.113 92 I HA -0.330 3.842 4.170 0.004 0.000 0.242 92 I C 2.712 178.829 176.117 0.001 0.000 1.064 92 I CA 2.419 63.717 61.300 -0.003 0.000 1.320 92 I CB -1.473 36.527 38.000 -0.001 0.000 1.028 92 I HN 0.622 nan 8.210 nan 0.000 0.406 93 R N 1.236 121.736 120.500 -0.000 0.000 2.092 93 R HA -0.062 4.281 4.340 0.004 0.000 0.231 93 R C 2.338 178.639 176.300 0.001 0.000 1.119 93 R CA 1.564 57.665 56.100 0.002 0.000 0.970 93 R CB -1.155 29.145 30.300 0.000 0.000 0.864 93 R HN 0.304 nan 8.270 nan 0.000 0.440 94 G N 1.079 109.878 108.800 -0.002 0.000 2.421 94 G HA2 -0.242 3.720 3.960 0.004 0.000 0.216 94 G HA3 -0.242 3.720 3.960 0.004 0.000 0.216 94 G C 1.744 176.643 174.900 -0.003 0.000 1.171 94 G CA 0.903 46.001 45.100 -0.003 0.000 0.775 94 G HN 0.483 nan 8.290 nan 0.000 0.543 95 A N 0.462 123.279 122.820 -0.005 0.000 1.927 95 A HA -0.039 4.283 4.320 0.004 0.000 0.220 95 A C 2.437 180.023 177.584 0.003 0.000 1.185 95 A CA 1.584 53.617 52.037 -0.006 0.000 0.639 95 A CB -0.429 18.564 19.000 -0.011 0.000 0.820 95 A HN 0.381 nan 8.150 nan 0.000 0.451 96 L N -1.259 119.970 121.223 0.009 0.000 2.179 96 L HA 0.026 4.369 4.340 0.004 0.000 0.208 96 L C 2.326 179.205 176.870 0.014 0.000 1.096 96 L CA 0.473 55.324 54.840 0.018 0.000 0.779 96 L CB -0.200 41.874 42.059 0.025 0.000 0.922 96 L HN 0.360 nan 8.230 nan 0.000 0.443 97 L N -1.402 119.826 121.223 0.009 0.000 2.478 97 L HA -0.000 4.342 4.340 0.004 0.000 0.223 97 L C 0.157 177.030 176.870 0.005 0.000 1.140 97 L CA 0.576 55.420 54.840 0.007 0.000 0.842 97 L CB 0.247 42.309 42.059 0.004 0.000 0.953 97 L HN 0.133 nan 8.230 nan 0.000 0.452 98 S N -0.314 115.388 115.700 0.003 0.000 2.777 98 S HA 0.178 4.650 4.470 0.004 0.000 0.140 98 S C -2.430 172.169 174.600 -0.001 0.000 1.233 98 S CA -0.545 57.655 58.200 0.001 0.000 1.157 98 S CB 1.032 64.231 63.200 -0.001 0.000 1.600 98 S HN -0.007 nan 8.310 nan 0.000 0.432 99 P HA 0.221 nan 4.420 nan 0.000 0.214 99 P C -0.538 176.759 177.300 -0.005 0.000 1.826 99 P CA -0.226 62.874 63.100 -0.001 0.000 0.977 99 P CB -0.623 31.080 31.700 0.006 0.000 1.930 100 D N -0.177 120.218 120.400 -0.008 0.000 2.344 100 D HA 0.008 4.651 4.640 0.004 0.000 0.244 100 D C 1.365 177.655 176.300 -0.016 0.000 1.134 100 D CA -0.545 53.449 54.000 -0.009 0.000 0.930 100 D CB 1.206 42.001 40.800 -0.008 0.000 1.175 100 D HN -0.126 nan 8.370 nan 0.000 0.437 101 R N 1.458 121.949 120.500 -0.014 0.000 2.112 101 R HA -0.119 4.223 4.340 0.004 0.000 0.242 101 R C -1.017 175.262 176.300 -0.036 0.000 1.137 101 R CA 1.906 57.994 56.100 -0.020 0.000 0.944 101 R CB -1.731 28.564 30.300 -0.008 0.000 0.857 101 R HN 0.396 nan 8.270 nan 0.000 0.435 102 P HA -0.199 nan 4.420 nan 0.000 0.214 102 P C 1.197 178.465 177.300 -0.054 0.000 1.172 102 P CA 2.376 65.454 63.100 -0.037 0.000 0.925 102 P CB -0.208 31.478 31.700 -0.024 0.000 0.793 103 S N -0.822 114.851 115.700 -0.045 0.000 2.359 103 S HA -0.157 4.315 4.470 0.004 0.000 0.224 103 S C 1.965 176.521 174.600 -0.074 0.000 1.035 103 S CA 1.230 59.400 58.200 -0.050 0.000 1.018 103 S CB -1.247 61.933 63.200 -0.033 0.000 0.876 103 S HN 0.092 nan 8.310 nan 0.000 0.448 104 L N 1.369 122.547 121.223 -0.075 0.000 2.083 104 L HA -0.154 4.188 4.340 0.004 0.000 0.209 104 L C 2.523 179.275 176.870 -0.196 0.000 1.083 104 L CA 1.305 56.084 54.840 -0.102 0.000 0.752 104 L CB -0.548 41.471 42.059 -0.066 0.000 0.899 104 L HN 0.302 nan 8.230 nan 0.000 0.433 105 D N 0.188 120.468 120.400 -0.200 0.000 2.144 105 D HA -0.186 4.456 4.640 0.004 0.000 0.199 105 D C 2.296 178.413 176.300 -0.305 0.000 0.984 105 D CA 1.220 55.034 54.000 -0.310 0.000 0.834 105 D CB 0.142 40.833 40.800 -0.182 0.000 0.955 105 D HN 0.186 nan 8.370 nan 0.000 0.465 106 R N -0.188 120.204 120.500 -0.179 0.000 2.070 106 R HA -0.094 4.248 4.340 0.004 0.000 0.233 106 R C 2.393 178.601 176.300 -0.153 0.000 1.137 106 R CA 0.804 56.823 56.100 -0.134 0.000 0.945 106 R CB -0.142 30.110 30.300 -0.079 0.000 0.845 106 R HN 0.242 nan 8.270 nan 0.000 0.430 107 I N 1.330 121.813 120.570 -0.146 0.000 2.264 107 I HA -0.261 3.911 4.170 0.004 0.000 0.248 107 I C 1.661 177.663 176.117 -0.191 0.000 1.111 107 I CA 1.438 62.664 61.300 -0.125 0.000 1.382 107 I CB -1.508 36.443 38.000 -0.081 0.000 1.060 107 I HN 0.245 nan 8.210 nan 0.000 0.418 108 N N 0.498 118.979 118.700 -0.364 0.000 2.094 108 N HA -0.201 4.541 4.740 0.004 0.000 0.191 108 N C 1.987 177.211 175.510 -0.476 0.000 1.023 108 N CA 1.277 53.932 53.050 -0.659 0.000 0.857 108 N CB -0.057 37.522 38.487 -1.515 0.000 1.013 108 N HN 0.332 nan 8.380 nan 0.000 0.426 109 R N 0.872 121.165 120.500 -0.344 0.000 2.073 109 R HA -0.034 4.309 4.340 0.004 0.000 0.229 109 R C 2.156 178.452 176.300 -0.007 0.000 1.120 109 R CA 0.912 56.970 56.100 -0.071 0.000 0.967 109 R CB -0.092 30.183 30.300 -0.042 0.000 0.862 109 R HN 0.176 nan 8.270 nan 0.000 0.436 110 K N 0.987 121.361 120.400 -0.043 0.000 2.009 110 K HA -0.156 4.166 4.320 0.004 0.000 0.210 110 K C 2.045 178.646 176.600 0.002 0.000 1.049 110 K CA 1.404 57.680 56.287 -0.017 0.000 0.929 110 K CB -0.104 32.378 32.500 -0.030 0.000 0.714 110 K HN 0.132 nan 8.250 nan 0.000 0.440 111 L N 0.421 121.642 121.223 -0.003 0.000 2.093 111 L HA -0.170 4.173 4.340 0.004 0.000 0.208 111 L C 2.598 179.504 176.870 0.060 0.000 1.085 111 L CA 1.320 56.175 54.840 0.025 0.000 0.755 111 L CB -0.498 41.579 42.059 0.030 0.000 0.904 111 L HN 0.393 nan 8.230 nan 0.000 0.435 112 E N 0.720 120.984 120.200 0.107 0.000 2.038 112 E HA -0.260 4.092 4.350 0.004 0.000 0.195 112 E C 2.238 178.886 176.600 0.079 0.000 1.000 112 E CA 1.439 57.932 56.400 0.155 0.000 0.803 112 E CB -0.038 29.849 29.700 0.311 0.000 0.750 112 E HN 0.399 nan 8.360 nan 0.000 0.448 113 A N 1.572 124.432 122.820 0.067 0.000 1.859 113 A HA -0.228 4.094 4.320 0.004 0.000 0.217 113 A C 2.346 179.941 177.584 0.019 0.000 1.198 113 A CA 1.650 53.709 52.037 0.037 0.000 0.629 113 A CB -1.096 17.922 19.000 0.031 0.000 0.830 113 A HN 0.449 nan 8.150 nan 0.000 0.446 114 L N -1.163 120.070 121.223 0.016 0.000 2.079 114 L HA -0.245 4.097 4.340 0.004 0.000 0.210 114 L C 2.916 179.786 176.870 -0.001 0.000 1.081 114 L CA 1.444 56.287 54.840 0.005 0.000 0.752 114 L CB -0.406 41.656 42.059 0.005 0.000 0.896 114 L HN 0.512 nan 8.230 nan 0.000 0.433 115 A N -0.943 121.879 122.820 0.004 0.000 1.935 115 A HA -0.163 4.159 4.320 0.004 0.000 0.214 115 A C 2.329 179.900 177.584 -0.022 0.000 1.178 115 A CA 1.538 53.568 52.037 -0.012 0.000 0.640 115 A CB -0.685 18.310 19.000 -0.008 0.000 0.825 115 A HN 0.523 nan 8.150 nan 0.000 0.447 116 T N -2.504 112.043 114.554 -0.012 0.000 2.746 116 T HA -0.150 4.202 4.350 0.004 0.000 0.267 116 T C 2.126 176.812 174.700 -0.022 0.000 1.039 116 T CA 2.278 64.366 62.100 -0.021 0.000 1.142 116 T CB -0.584 68.275 68.868 -0.015 0.000 0.866 116 T HN 0.328 nan 8.240 nan 0.000 0.444 117 S N 1.014 116.705 115.700 -0.014 0.000 2.368 117 S HA 0.185 4.658 4.470 0.004 0.000 0.224 117 S C 2.378 176.965 174.600 -0.022 0.000 1.029 117 S CA 1.079 59.270 58.200 -0.015 0.000 0.988 117 S CB -0.938 62.257 63.200 -0.009 0.000 0.838 117 S HN 0.771 nan 8.310 nan 0.000 0.462 118 A N 0.299 123.104 122.820 -0.024 0.000 2.209 118 A HA 0.199 4.522 4.320 0.004 0.000 0.212 118 A C 0.518 178.074 177.584 -0.046 0.000 1.158 118 A CA 0.729 52.747 52.037 -0.031 0.000 0.742 118 A CB -0.592 18.390 19.000 -0.029 0.000 0.790 118 A HN 0.692 nan 8.150 nan 0.000 0.472 119 E N -1.523 118.647 120.200 -0.049 0.000 2.210 119 E HA -0.196 4.156 4.350 0.004 0.000 0.201 119 E C 0.010 176.556 176.600 -0.090 0.000 1.339 119 E CA 0.171 56.531 56.400 -0.067 0.000 0.699 119 E CB -1.794 27.864 29.700 -0.071 0.000 1.126 119 E HN 0.748 nan 8.360 nan 0.000 0.355 120 A N 0.480 123.252 122.820 -0.080 0.000 2.304 120 A HA 0.741 5.063 4.320 0.004 0.000 0.323 120 A C 1.286 178.809 177.584 -0.102 0.000 1.195 120 A CA 0.094 52.072 52.037 -0.098 0.000 0.826 120 A CB 1.249 20.207 19.000 -0.069 0.000 1.184 120 A HN 0.456 nan 8.150 nan 0.000 0.496 121 A N 2.442 125.181 122.820 -0.136 0.000 1.903 121 A HA 0.197 4.519 4.320 0.004 0.000 0.219 121 A C 0.861 178.373 177.584 -0.119 0.000 1.191 121 A CA 2.342 54.298 52.037 -0.134 0.000 0.638 121 A CB -0.491 18.412 19.000 -0.162 0.000 0.823 121 A HN 1.366 nan 8.150 nan 0.000 0.451 122 V N -1.578 118.289 119.914 -0.077 0.000 3.048 122 V HA 0.504 4.626 4.120 0.004 0.000 0.303 122 V C -1.112 175.055 176.094 0.121 0.000 1.214 122 V CA -0.510 61.772 62.300 -0.030 0.000 0.984 122 V CB 1.955 33.702 31.823 -0.127 0.000 1.054 122 V HN 0.283 nan 8.190 nan 0.000 0.430 123 I N 3.955 124.625 120.570 0.166 0.000 2.468 123 I HA 0.599 4.771 4.170 0.004 0.000 0.285 123 I C -1.251 175.058 176.117 0.320 0.000 1.039 123 I CA -0.456 60.959 61.300 0.191 0.000 1.074 123 I CB 1.638 39.681 38.000 0.071 0.000 1.228 123 I HN 0.812 nan 8.210 nan 0.000 0.436 124 Y N 4.832 125.187 120.300 0.091 0.000 2.553 124 Y HA 0.814 5.367 4.550 0.004 0.000 0.347 124 Y C -1.488 174.489 175.900 0.129 0.000 1.019 124 Y CA -1.555 56.627 58.100 0.138 0.000 1.032 124 Y CB 1.632 40.249 38.460 0.263 0.000 1.284 124 Y HN 0.343 nan 8.280 nan 0.000 0.466 125 L N 3.852 125.208 121.223 0.222 0.000 2.333 125 L HA 0.662 5.005 4.340 0.004 0.000 0.280 125 L C -1.318 175.660 176.870 0.181 0.000 1.004 125 L CA -1.193 53.724 54.840 0.129 0.000 0.820 125 L CB 1.260 43.371 42.059 0.087 0.000 1.247 125 L HN 0.712 nan 8.230 nan 0.000 0.416 126 I N 3.809 124.481 120.570 0.171 0.000 2.465 126 I HA 0.309 4.481 4.170 0.004 0.000 0.291 126 I C -0.324 175.916 176.117 0.205 0.000 1.014 126 I CA -1.019 60.412 61.300 0.218 0.000 1.093 126 I CB 1.713 39.890 38.000 0.295 0.000 1.267 126 I HN 0.514 nan 8.210 nan 0.000 0.431 127 D N 3.662 124.152 120.400 0.149 0.000 2.383 127 D HA -0.083 4.559 4.640 0.004 0.000 0.233 127 D C 1.352 177.800 176.300 0.246 0.000 1.233 127 D CA 0.233 54.315 54.000 0.138 0.000 0.881 127 D CB 0.626 41.466 40.800 0.067 0.000 1.212 127 D HN 0.572 nan 8.370 nan 0.000 0.467 128 R N -0.419 120.189 120.500 0.179 0.000 2.339 128 R HA -0.050 4.293 4.340 0.004 0.000 0.199 128 R C 0.982 177.430 176.300 0.247 0.000 1.018 128 R CA 1.107 57.328 56.100 0.202 0.000 1.036 128 R CB -0.075 30.282 30.300 0.094 0.000 0.899 128 R HN 0.260 nan 8.270 nan 0.000 0.473 129 S N -1.529 114.261 115.700 0.149 0.000 2.603 129 S HA 0.296 4.768 4.470 0.004 0.000 0.232 129 S C 1.198 175.696 174.600 -0.171 0.000 1.016 129 S CA 0.056 58.276 58.200 0.034 0.000 0.976 129 S CB 0.871 64.068 63.200 -0.005 0.000 0.921 129 S HN 0.581 nan 8.310 nan 0.000 0.516 130 G N 0.508 109.114 108.800 -0.323 0.000 2.176 130 G HA2 -0.208 3.754 3.960 0.004 0.000 0.232 130 G HA3 -0.208 3.754 3.960 0.004 0.000 0.232 130 G C -0.060 174.568 174.900 -0.453 0.000 0.986 130 G CA -0.088 44.479 45.100 -0.888 0.000 0.643 130 G HN 0.781 nan 8.290 nan 0.000 0.522 131 V N 1.907 121.694 119.914 -0.212 0.000 2.432 131 V HA 0.659 4.781 4.120 0.004 0.000 0.271 131 V C 1.089 177.217 176.094 0.057 0.000 1.046 131 V CA -0.206 62.031 62.300 -0.106 0.000 0.945 131 V CB 1.102 32.872 31.823 -0.088 0.000 0.992 131 V HN 1.127 nan 8.190 nan 0.000 0.471 132 A N 4.648 127.580 122.820 0.188 0.000 2.492 132 A HA 0.393 4.715 4.320 0.004 0.000 0.254 132 A C 0.945 178.652 177.584 0.205 0.000 1.091 132 A CA 0.348 52.584 52.037 0.333 0.000 0.768 132 A CB 0.436 19.779 19.000 0.572 0.000 1.028 132 A HN 1.423 nan 8.150 nan 0.000 0.498 133 V N -0.438 119.579 119.914 0.170 0.000 3.661 133 V HA 0.637 4.760 4.120 0.004 0.000 0.271 133 V C 0.637 176.781 176.094 0.082 0.000 1.315 133 V CA 0.703 63.065 62.300 0.104 0.000 1.072 133 V CB -0.901 30.962 31.823 0.067 0.000 0.830 133 V HN 1.580 nan 8.190 nan 0.000 0.443 134 A N -0.178 122.709 122.820 0.111 0.000 2.547 134 A HA 0.977 5.299 4.320 0.004 0.000 0.297 134 A C -0.679 176.994 177.584 0.148 0.000 1.056 134 A CA 0.070 52.138 52.037 0.051 0.000 0.688 134 A CB 1.679 20.667 19.000 -0.020 0.000 1.282 134 A HN 1.671 nan 8.150 nan 0.000 0.400 135 A N 0.469 123.366 122.820 0.129 0.000 2.566 135 A HA 0.673 4.995 4.320 0.004 0.000 0.297 135 A C 0.822 178.527 177.584 0.201 0.000 1.059 135 A CA 0.258 52.417 52.037 0.204 0.000 0.691 135 A CB 0.539 19.676 19.000 0.229 0.000 1.282 135 A HN 2.030 nan 8.150 nan 0.000 0.401 136 S N 1.363 117.154 115.700 0.152 0.000 2.370 136 S HA -0.208 4.265 4.470 0.004 0.000 0.226 136 S C 0.959 175.675 174.600 0.193 0.000 1.033 136 S CA 1.793 60.097 58.200 0.173 0.000 1.011 136 S CB -0.659 62.580 63.200 0.065 0.000 0.852 136 S HN 1.148 nan 8.310 nan 0.000 0.457 137 N N 1.928 120.618 118.700 -0.017 0.000 2.441 137 N HA 0.001 4.743 4.740 0.004 0.000 0.225 137 N C 0.813 176.288 175.510 -0.058 0.000 1.208 137 N CA -0.120 52.845 53.050 -0.141 0.000 0.847 137 N CB -1.031 37.239 38.487 -0.361 0.000 1.121 137 N HN 0.868 nan 8.380 nan 0.000 0.479 138 W N -0.579 120.671 121.300 -0.083 0.000 2.961 138 W HA 0.123 4.785 4.660 0.004 0.000 0.240 138 W C -0.077 176.427 176.519 -0.026 0.000 1.305 138 W CA -0.094 57.230 57.345 -0.035 0.000 1.465 138 W CB -0.602 28.855 29.460 -0.005 0.000 1.135 138 W HN 0.276 nan 8.180 nan 0.000 0.688 139 Q N 0.447 119.912 119.800 -0.558 0.000 2.211 139 Q HA 0.066 4.408 4.340 0.004 0.000 0.242 139 Q C 0.335 176.163 176.000 -0.287 0.000 0.825 139 Q CA -0.014 55.462 55.803 -0.545 0.000 0.951 139 Q CB 0.685 28.925 28.738 -0.830 0.000 1.130 139 Q HN 0.294 nan 8.270 nan 0.000 0.496 140 E N 2.686 122.748 120.200 -0.230 0.000 2.404 140 E HA -0.001 4.352 4.350 0.004 0.000 0.261 140 E C -1.802 174.749 176.600 -0.083 0.000 1.074 140 E CA -1.442 54.869 56.400 -0.147 0.000 0.917 140 E CB 0.464 30.075 29.700 -0.149 0.000 0.965 140 E HN -0.012 nan 8.360 nan 0.000 0.433 141 P HA -0.109 nan 4.420 nan 0.000 0.226 141 P C 0.833 178.142 177.300 0.015 0.000 1.153 141 P CA 1.167 64.256 63.100 -0.018 0.000 0.777 141 P CB -0.084 31.607 31.700 -0.015 0.000 0.794 142 T N -3.641 110.918 114.554 0.008 0.000 3.324 142 T HA 0.126 4.479 4.350 0.004 0.000 0.250 142 T C 0.814 175.569 174.700 0.091 0.000 1.059 142 T CA -0.366 61.773 62.100 0.066 0.000 0.951 142 T CB -0.859 68.027 68.868 0.030 0.000 1.030 142 T HN 0.017 nan 8.240 nan 0.000 0.576 143 S N 0.300 116.037 115.700 0.061 0.000 2.566 143 S HA 0.162 4.634 4.470 0.004 0.000 0.280 143 S C 0.474 175.266 174.600 0.319 0.000 1.343 143 S CA -0.485 57.764 58.200 0.082 0.000 1.036 143 S CB -0.065 63.197 63.200 0.103 0.000 0.866 143 S HN 0.286 nan 8.310 nan 0.000 0.526 144 F N 2.561 122.543 119.950 0.053 0.000 2.656 144 F HA 0.255 4.784 4.527 0.003 0.000 0.291 144 F C 1.004 176.887 175.800 0.138 0.000 1.122 144 F CA -0.563 57.482 58.000 0.075 0.000 1.427 144 F CB -0.886 38.051 39.000 -0.105 0.000 1.125 144 F HN 0.244 nan 8.300 nan 0.000 0.583 145 V N 1.094 121.195 119.914 0.312 0.000 2.509 145 V HA 0.274 4.397 4.120 0.004 0.000 0.297 145 V C 1.231 177.410 176.094 0.141 0.000 1.014 145 V CA 1.462 63.893 62.300 0.218 0.000 1.127 145 V CB -0.056 31.878 31.823 0.185 0.000 0.925 145 V HN 0.665 nan 8.190 nan 0.000 0.480 146 G N 4.121 112.976 108.800 0.091 0.000 2.259 146 G HA2 -0.202 3.760 3.960 0.004 0.000 0.217 146 G HA3 -0.202 3.760 3.960 0.004 0.000 0.217 146 G C 0.204 175.060 174.900 -0.073 0.000 1.001 146 G CA -0.147 44.962 45.100 0.015 0.000 0.627 146 G HN 0.597 nan 8.290 nan 0.000 0.501 147 N N 1.544 120.173 118.700 -0.119 0.000 2.525 147 N HA 0.422 5.164 4.740 0.004 0.000 0.271 147 N C -0.952 174.178 175.510 -0.632 0.000 1.194 147 N CA -0.205 52.597 53.050 -0.413 0.000 0.964 147 N CB 1.108 39.237 38.487 -0.597 0.000 1.126 147 N HN 0.257 nan 8.380 nan 0.000 0.452 148 D N 1.001 120.985 120.400 -0.693 0.000 2.280 148 D HA 0.113 4.755 4.640 0.004 0.000 0.243 148 D C -0.519 175.252 176.300 -0.881 0.000 1.129 148 D CA -0.075 53.540 54.000 -0.643 0.000 0.848 148 D CB 0.345 40.869 40.800 -0.460 0.000 1.107 148 D HN 0.398 nan 8.370 nan 0.000 0.471 149 Y N 1.680 121.711 120.300 -0.448 0.000 2.706 149 Y HA 0.303 4.855 4.550 0.004 0.000 0.255 149 Y C 1.706 177.142 175.900 -0.773 0.000 1.163 149 Y CA -0.425 57.388 58.100 -0.477 0.000 1.174 149 Y CB 0.365 38.670 38.460 -0.259 0.000 1.200 149 Y HN 0.527 nan 8.280 nan 0.000 0.544 150 A N -0.214 122.075 122.820 -0.886 0.000 1.978 150 A HA -0.156 4.166 4.320 0.004 0.000 0.220 150 A C 1.396 178.668 177.584 -0.521 0.000 1.170 150 A CA 1.580 53.007 52.037 -1.018 0.000 0.636 150 A CB -0.920 17.442 19.000 -1.063 0.000 0.810 150 A HN 0.532 nan 8.150 nan 0.000 0.448 151 F N -1.333 118.539 119.950 -0.129 0.000 2.727 151 F HA 0.283 4.812 4.527 0.004 0.000 0.302 151 F C 0.873 176.614 175.800 -0.097 0.000 1.097 151 F CA -0.699 57.263 58.000 -0.064 0.000 1.330 151 F CB 0.257 39.221 39.000 -0.060 0.000 1.084 151 F HN -0.094 nan 8.300 nan 0.000 0.578 152 R N 1.468 121.915 120.500 -0.088 0.000 2.491 152 R HA 0.053 4.396 4.340 0.004 0.000 0.283 152 R C 0.893 177.010 176.300 -0.305 0.000 1.072 152 R CA -0.126 55.789 56.100 -0.308 0.000 1.048 152 R CB 0.050 29.812 30.300 -0.898 0.000 0.983 152 R HN -0.013 nan 8.270 nan 0.000 0.450 153 D N 2.076 122.259 120.400 -0.363 0.000 2.117 153 D HA -0.212 4.430 4.640 0.004 0.000 0.197 153 D C 1.533 177.646 176.300 -0.313 0.000 0.987 153 D CA 1.618 55.367 54.000 -0.419 0.000 0.829 153 D CB -0.228 40.134 40.800 -0.730 0.000 0.961 153 D HN 0.712 nan 8.370 nan 0.000 0.460 154 Y N -0.733 119.457 120.300 -0.183 0.000 2.315 154 Y HA -0.155 4.397 4.550 0.004 0.000 0.288 154 Y C 2.136 178.075 175.900 0.066 0.000 1.154 154 Y CA 0.646 58.776 58.100 0.049 0.000 1.229 154 Y CB -1.047 37.538 38.460 0.207 0.000 0.980 154 Y HN 0.002 nan 8.280 nan 0.000 0.540 155 F N 1.722 121.480 119.950 -0.321 0.000 2.104 155 F HA 0.068 4.598 4.527 0.004 0.000 0.288 155 F C 2.314 178.057 175.800 -0.095 0.000 1.107 155 F CA 1.101 59.003 58.000 -0.163 0.000 1.208 155 F CB -0.326 38.538 39.000 -0.227 0.000 1.033 155 F HN -0.204 nan 8.300 nan 0.000 0.478 156 R N 0.559 121.023 120.500 -0.061 0.000 2.096 156 R HA -0.110 4.233 4.340 0.004 0.000 0.235 156 R C 2.152 178.353 176.300 -0.165 0.000 1.127 156 R CA 1.932 57.956 56.100 -0.127 0.000 0.968 156 R CB -0.783 29.545 30.300 0.046 0.000 0.861 156 R HN 0.365 nan 8.270 nan 0.000 0.440 157 L N 0.052 121.206 121.223 -0.117 0.000 2.156 157 L HA -0.047 4.295 4.340 0.004 0.000 0.208 157 L C 2.603 179.416 176.870 -0.095 0.000 1.095 157 L CA 0.998 55.789 54.840 -0.081 0.000 0.770 157 L CB -0.524 41.507 42.059 -0.048 0.000 0.914 157 L HN 0.251 nan 8.230 nan 0.000 0.439 158 A N -0.273 122.473 122.820 -0.123 0.000 1.933 158 A HA -0.138 4.184 4.320 0.004 0.000 0.218 158 A C 2.347 179.811 177.584 -0.200 0.000 1.175 158 A CA 1.710 53.667 52.037 -0.133 0.000 0.628 158 A CB -0.719 18.214 19.000 -0.113 0.000 0.814 158 A HN 0.188 nan 8.150 nan 0.000 0.444 159 V N -0.158 119.561 119.914 -0.326 0.000 2.307 159 V HA -0.212 3.911 4.120 0.004 0.000 0.245 159 V C 2.659 178.656 176.094 -0.162 0.000 1.045 159 V CA 2.213 64.329 62.300 -0.305 0.000 1.024 159 V CB -0.723 30.852 31.823 -0.413 0.000 0.651 159 V HN 0.667 nan 8.190 nan 0.000 0.449 160 R N -0.235 120.186 120.500 -0.132 0.000 2.073 160 R HA -0.136 4.207 4.340 0.004 0.000 0.229 160 R C 1.763 178.029 176.300 -0.057 0.000 1.120 160 R CA 1.871 57.925 56.100 -0.076 0.000 0.967 160 R CB -0.092 30.174 30.300 -0.057 0.000 0.862 160 R HN 0.501 nan 8.270 nan 0.000 0.436 161 D N -2.282 118.083 120.400 -0.057 0.000 2.380 161 D HA 0.152 4.794 4.640 0.004 0.000 0.212 161 D C 1.128 177.407 176.300 -0.035 0.000 1.021 161 D CA 1.204 55.183 54.000 -0.036 0.000 0.884 161 D CB 1.057 41.843 40.800 -0.023 0.000 1.001 161 D HN 0.494 nan 8.370 nan 0.000 0.506 162 G N 0.691 109.463 108.800 -0.047 0.000 2.307 162 G HA2 -0.185 3.777 3.960 0.004 0.000 0.210 162 G HA3 -0.185 3.777 3.960 0.004 0.000 0.210 162 G C 0.238 175.118 174.900 -0.032 0.000 1.005 162 G CA 0.317 45.393 45.100 -0.039 0.000 0.634 162 G HN 0.400 nan 8.290 nan 0.000 0.496 163 M N -1.653 117.934 119.600 -0.023 0.000 2.833 163 M HA 0.867 5.350 4.480 0.004 0.000 0.270 163 M C -1.135 175.174 176.300 0.015 0.000 1.209 163 M CA -0.149 55.149 55.300 -0.003 0.000 0.826 163 M CB 1.631 34.232 32.600 0.003 0.000 1.657 163 M HN 1.882 nan 8.290 nan 0.000 0.492 164 A N 0.526 123.376 122.820 0.050 0.000 2.605 164 A HA 0.776 5.098 4.320 0.004 0.000 0.294 164 A C -1.908 175.763 177.584 0.145 0.000 1.062 164 A CA -0.598 51.493 52.037 0.092 0.000 0.682 164 A CB 1.906 20.963 19.000 0.094 0.000 1.278 164 A HN 0.883 nan 8.150 nan 0.000 0.410 165 E N 1.239 121.548 120.200 0.181 0.000 2.220 165 E HA 0.394 4.747 4.350 0.004 0.000 0.256 165 E C -1.562 175.266 176.600 0.381 0.000 0.881 165 E CA -0.358 56.186 56.400 0.240 0.000 0.766 165 E CB 1.480 31.265 29.700 0.142 0.000 1.187 165 E HN 0.657 nan 8.360 nan 0.000 0.419 166 H N 4.765 124.039 119.070 0.340 0.000 2.840 166 H HA 0.248 4.807 4.556 0.004 0.000 0.340 166 H C -1.674 173.956 175.328 0.503 0.000 1.004 166 H CA -0.710 55.574 56.048 0.392 0.000 1.288 166 H CB 0.899 30.874 29.762 0.355 0.000 1.607 166 H HN 0.465 nan 8.280 nan 0.000 0.522 167 F N 4.457 124.491 119.950 0.140 0.000 2.411 167 F HA 0.587 5.116 4.527 0.003 0.000 0.350 167 F C -0.685 175.096 175.800 -0.032 0.000 1.114 167 F CA 0.294 58.374 58.000 0.133 0.000 1.135 167 F CB 0.652 39.767 39.000 0.191 0.000 1.120 167 F HN 0.715 nan 8.300 nan 0.000 0.495 168 A N 5.394 128.058 122.820 -0.260 0.000 2.581 168 A HA 0.679 5.001 4.320 0.004 0.000 0.290 168 A C -1.720 175.827 177.584 -0.062 0.000 1.119 168 A CA -0.918 51.058 52.037 -0.102 0.000 0.670 168 A CB 1.311 20.213 19.000 -0.163 0.000 1.280 168 A HN 0.658 nan 8.150 nan 0.000 0.425 169 M N 1.641 121.223 119.600 -0.030 0.000 2.113 169 M HA 0.543 5.025 4.480 0.004 0.000 0.352 169 M C 0.580 176.938 176.300 0.096 0.000 1.170 169 M CA -0.393 54.892 55.300 -0.024 0.000 1.053 169 M CB 0.551 33.035 32.600 -0.194 0.000 1.601 169 M HN 1.057 nan 8.290 nan 0.000 0.459 170 G N 3.379 112.269 108.800 0.149 0.000 2.491 170 G HA2 0.266 4.228 3.960 0.004 0.000 0.238 170 G HA3 0.266 4.228 3.960 0.004 0.000 0.238 170 G C 0.468 175.453 174.900 0.142 0.000 1.277 170 G CA -0.156 45.064 45.100 0.200 0.000 0.851 170 G HN 0.889 nan 8.290 nan 0.000 0.573 171 T N 1.243 115.872 114.554 0.125 0.000 2.851 171 T HA -0.101 4.251 4.350 0.004 0.000 0.262 171 T C 2.227 176.991 174.700 0.107 0.000 1.043 171 T CA 1.080 63.245 62.100 0.109 0.000 1.140 171 T CB -0.029 68.890 68.868 0.084 0.000 0.872 171 T HN 0.173 nan 8.240 nan 0.000 0.446 172 V N 1.757 121.742 119.914 0.118 0.000 3.263 172 V HA 0.033 4.155 4.120 0.004 0.000 0.248 172 V C 2.624 178.819 176.094 0.168 0.000 1.145 172 V CA 1.255 63.642 62.300 0.144 0.000 1.107 172 V CB 0.096 32.019 31.823 0.167 0.000 0.797 172 V HN 0.608 nan 8.190 nan 0.000 0.467 173 S N 0.583 116.396 115.700 0.190 0.000 2.458 173 S HA -0.084 4.389 4.470 0.004 0.000 0.223 173 S C 1.036 175.696 174.600 0.101 0.000 1.019 173 S CA 0.452 58.733 58.200 0.135 0.000 0.937 173 S CB -0.521 62.762 63.200 0.139 0.000 0.788 173 S HN 0.796 nan 8.310 nan 0.000 0.511 174 N N 1.468 120.236 118.700 0.113 0.000 2.701 174 N HA -0.256 4.486 4.740 0.004 0.000 0.250 174 N C -0.639 174.915 175.510 0.073 0.000 1.046 174 N CA 0.750 53.863 53.050 0.104 0.000 0.733 174 N CB -1.478 37.083 38.487 0.122 0.000 0.973 174 N HN 0.584 nan 8.380 nan 0.000 0.541 175 R N 0.350 120.883 120.500 0.054 0.000 2.664 175 R HA 0.523 4.865 4.340 0.004 0.000 0.286 175 R C -2.309 173.985 176.300 -0.010 0.000 0.967 175 R CA -1.655 54.457 56.100 0.020 0.000 0.933 175 R CB 1.532 31.832 30.300 0.001 0.000 1.146 175 R HN 0.053 nan 8.270 nan 0.000 0.468 176 P HA 0.337 nan 4.420 nan 0.000 0.279 176 P C -0.603 176.533 177.300 -0.272 0.000 1.252 176 P CA -0.307 62.731 63.100 -0.103 0.000 0.811 176 P CB 1.543 33.299 31.700 0.094 0.000 1.035 177 G N 0.430 108.801 108.800 -0.716 0.000 2.576 177 G HA2 0.434 4.396 3.960 0.004 0.000 0.290 177 G HA3 0.434 4.396 3.960 0.004 0.000 0.290 177 G C -2.229 172.191 174.900 -0.800 0.000 1.442 177 G CA -0.575 44.168 45.100 -0.595 0.000 0.792 177 G HN 0.522 nan 8.290 nan 0.000 0.491 178 L N 0.599 121.733 121.223 -0.147 0.000 2.264 178 L HA 0.663 5.005 4.340 0.004 0.000 0.289 178 L C -1.169 175.606 176.870 -0.158 0.000 1.044 178 L CA -1.100 53.818 54.840 0.131 0.000 0.807 178 L CB 0.424 42.844 42.059 0.602 0.000 1.192 178 L HN 0.457 nan 8.230 nan 0.000 0.425 179 Y N 6.098 126.400 120.300 0.004 0.000 2.454 179 Y HA 0.448 5.000 4.550 0.004 0.000 0.345 179 Y C 0.080 175.997 175.900 0.028 0.000 0.970 179 Y CA -0.269 57.771 58.100 -0.101 0.000 1.204 179 Y CB 0.595 38.887 38.460 -0.280 0.000 1.122 179 Y HN 0.400 nan 8.280 nan 0.000 0.514 180 I N 4.129 124.751 120.570 0.085 0.000 2.321 180 I HA 0.395 4.567 4.170 0.004 0.000 0.291 180 I C -0.369 175.776 176.117 0.046 0.000 0.998 180 I CA -0.442 60.908 61.300 0.083 0.000 1.227 180 I CB 1.011 39.035 38.000 0.040 0.000 1.368 180 I HN 0.508 nan 8.210 nan 0.000 0.466 181 S N 6.161 121.905 115.700 0.074 0.000 2.536 181 S HA 0.730 5.202 4.470 0.004 0.000 0.287 181 S C -0.677 173.939 174.600 0.027 0.000 1.101 181 S CA -1.052 57.178 58.200 0.049 0.000 0.950 181 S CB 2.514 65.783 63.200 0.115 0.000 1.056 181 S HN 0.601 nan 8.310 nan 0.000 0.481 182 R N 0.337 120.839 120.500 0.003 0.000 2.807 182 R HA 0.505 4.848 4.340 0.004 0.000 0.276 182 R C -0.529 175.757 176.300 -0.024 0.000 0.979 182 R CA -0.917 55.177 56.100 -0.010 0.000 0.928 182 R CB 2.008 32.302 30.300 -0.009 0.000 1.191 182 R HN 0.732 nan 8.270 nan 0.000 0.471 183 R N 1.532 122.009 120.500 -0.039 0.000 2.438 183 R HA 0.205 4.548 4.340 0.004 0.000 0.287 183 R C -0.853 175.429 176.300 -0.031 0.000 1.077 183 R CA -0.195 55.873 56.100 -0.054 0.000 1.034 183 R CB 0.762 31.020 30.300 -0.069 0.000 0.993 183 R HN 0.267 nan 8.270 nan 0.000 0.459 184 V N 5.110 125.011 119.914 -0.023 0.000 2.370 184 V HA 0.165 4.288 4.120 0.004 0.000 0.279 184 V C -0.293 175.794 176.094 -0.012 0.000 1.029 184 V CA -0.538 61.756 62.300 -0.010 0.000 0.870 184 V CB 1.373 33.198 31.823 0.004 0.000 0.984 184 V HN 0.780 nan 8.190 nan 0.000 0.451 185 D N 3.335 123.728 120.400 -0.012 0.000 2.193 185 D HA 0.665 5.308 4.640 0.004 0.000 0.249 185 D C 0.244 176.540 176.300 -0.006 0.000 1.034 185 D CA 0.137 54.130 54.000 -0.011 0.000 0.902 185 D CB 2.409 43.200 40.800 -0.014 0.000 1.182 185 D HN 0.721 nan 8.370 nan 0.000 0.436 186 G N 0.342 109.139 108.800 -0.005 0.000 2.563 186 G HA2 0.466 4.428 3.960 0.004 0.000 0.302 186 G HA3 0.466 4.428 3.960 0.004 0.000 0.302 186 G C -2.524 172.374 174.900 -0.003 0.000 1.301 186 G CA -1.465 43.634 45.100 -0.002 0.000 0.965 186 G HN 0.135 nan 8.290 nan 0.000 0.480 187 P HA 0.177 nan 4.420 nan 0.000 0.290 187 P C 0.871 178.170 177.300 -0.001 0.000 1.584 187 P CA 0.799 63.898 63.100 -0.002 0.000 0.813 187 P CB 0.173 31.872 31.700 -0.002 0.000 1.775 188 G N -1.689 107.110 108.800 -0.001 0.000 4.247 188 G HA2 0.477 4.440 3.960 0.004 0.000 0.231 188 G HA3 0.477 4.440 3.960 0.004 0.000 0.231 188 G C 0.240 175.140 174.900 0.000 0.000 1.079 188 G CA 0.246 45.346 45.100 0.000 0.000 0.850 188 G HN 0.572 nan 8.290 nan 0.000 0.435 189 G N -0.004 108.795 108.800 -0.003 0.000 2.353 189 G HA2 0.327 4.289 3.960 0.004 0.000 0.424 189 G HA3 0.327 4.289 3.960 0.004 0.000 0.424 189 G C -3.128 171.767 174.900 -0.008 0.000 1.320 189 G CA -0.468 44.629 45.100 -0.005 0.000 0.995 189 G HN 0.195 nan 8.290 nan 0.000 0.580 190 P HA 0.292 nan 4.420 nan 0.000 0.267 190 P C 0.605 177.904 177.300 -0.002 0.000 1.201 190 P CA 0.034 63.122 63.100 -0.021 0.000 0.775 190 P CB 0.745 32.419 31.700 -0.043 0.000 0.854 191 L N -0.030 121.195 121.223 0.003 0.000 2.717 191 L HA 0.396 4.738 4.340 0.004 0.000 0.239 191 L C 1.244 178.140 176.870 0.044 0.000 1.086 191 L CA 0.581 55.434 54.840 0.021 0.000 0.897 191 L CB 0.393 42.462 42.059 0.016 0.000 1.214 191 L HN 0.670 nan 8.230 nan 0.000 0.508 192 G N -0.674 108.148 108.800 0.037 0.000 2.360 192 G HA2 0.377 4.339 3.960 0.004 0.000 0.276 192 G HA3 0.377 4.339 3.960 0.004 0.000 0.276 192 G C -1.954 172.975 174.900 0.049 0.000 1.256 192 G CA -0.395 44.758 45.100 0.089 0.000 0.890 192 G HN -0.312 nan 8.290 nan 0.000 0.486 193 V N 0.300 120.277 119.914 0.105 0.000 2.777 193 V HA 0.625 4.747 4.120 0.004 0.000 0.306 193 V C -0.982 175.145 176.094 0.055 0.000 1.112 193 V CA -0.501 61.836 62.300 0.061 0.000 0.917 193 V CB 1.753 33.621 31.823 0.074 0.000 1.018 193 V HN 0.972 nan 8.190 nan 0.000 0.426 194 I N 4.970 125.543 120.570 0.005 0.000 2.412 194 I HA 0.803 4.976 4.170 0.004 0.000 0.296 194 I C -0.900 175.171 176.117 -0.077 0.000 0.987 194 I CA -0.077 61.204 61.300 -0.032 0.000 1.180 194 I CB 1.629 39.619 38.000 -0.017 0.000 1.340 194 I HN 0.404 nan 8.210 nan 0.000 0.455 195 V N 6.804 126.604 119.914 -0.191 0.000 2.760 195 V HA 0.858 4.980 4.120 0.004 0.000 0.309 195 V C -0.373 175.595 176.094 -0.209 0.000 1.077 195 V CA -0.574 61.568 62.300 -0.264 0.000 0.910 195 V CB 1.451 32.872 31.823 -0.669 0.000 1.008 195 V HN 0.898 nan 8.190 nan 0.000 0.424 196 A N 3.642 126.399 122.820 -0.106 0.000 2.343 196 A HA 0.814 5.136 4.320 0.004 0.000 0.316 196 A C -0.630 176.901 177.584 -0.089 0.000 1.104 196 A CA -0.722 51.281 52.037 -0.056 0.000 0.768 196 A CB 1.451 20.424 19.000 -0.045 0.000 1.213 196 A HN 0.794 nan 8.150 nan 0.000 0.456 197 K N 2.393 122.734 120.400 -0.098 0.000 2.235 197 K HA 0.578 4.901 4.320 0.004 0.000 0.266 197 K C -1.697 174.731 176.600 -0.286 0.000 0.980 197 K CA -0.632 55.475 56.287 -0.301 0.000 0.849 197 K CB 1.153 33.415 32.500 -0.397 0.000 1.098 197 K HN 0.556 nan 8.250 nan 0.000 0.445 198 L N 3.965 124.980 121.223 -0.347 0.000 2.305 198 L HA 0.400 4.742 4.340 0.004 0.000 0.284 198 L C -1.018 175.521 176.870 -0.553 0.000 1.013 198 L CA 0.067 54.659 54.840 -0.414 0.000 0.819 198 L CB 1.364 43.184 42.059 -0.398 0.000 1.227 198 L HN 0.698 nan 8.230 nan 0.000 0.417 199 E N 4.211 124.099 120.200 -0.520 0.000 2.202 199 E HA 0.278 4.630 4.350 0.004 0.000 0.272 199 E C -0.707 175.590 176.600 -0.505 0.000 0.951 199 E CA -0.306 55.863 56.400 -0.385 0.000 0.813 199 E CB 1.458 31.030 29.700 -0.213 0.000 1.151 199 E HN 0.574 nan 8.360 nan 0.000 0.398 200 F N 0.933 120.848 119.950 -0.058 0.000 2.684 200 F HA 0.107 4.636 4.527 0.003 0.000 0.298 200 F C 1.322 177.037 175.800 -0.141 0.000 1.120 200 F CA -0.244 57.696 58.000 -0.100 0.000 1.332 200 F CB 0.274 39.225 39.000 -0.082 0.000 0.986 200 F HN 0.445 nan 8.300 nan 0.000 0.524 201 D N 0.895 121.284 120.400 -0.018 0.000 2.133 201 D HA -0.221 4.421 4.640 0.004 0.000 0.192 201 D C 2.403 178.660 176.300 -0.071 0.000 1.001 201 D CA 1.957 55.931 54.000 -0.043 0.000 0.844 201 D CB -0.266 40.500 40.800 -0.056 0.000 0.944 201 D HN 0.460 nan 8.370 nan 0.000 0.447 202 G N 1.009 109.752 108.800 -0.095 0.000 2.404 202 G HA2 -0.187 3.776 3.960 0.004 0.000 0.215 202 G HA3 -0.187 3.776 3.960 0.004 0.000 0.215 202 G C 1.916 176.728 174.900 -0.146 0.000 1.174 202 G CA 1.519 46.558 45.100 -0.101 0.000 0.780 202 G HN 0.347 nan 8.290 nan 0.000 0.537 203 V N -1.135 118.651 119.914 -0.212 0.000 2.379 203 V HA -0.024 4.098 4.120 0.004 0.000 0.245 203 V C 2.238 177.953 176.094 -0.632 0.000 1.044 203 V CA 2.315 64.329 62.300 -0.478 0.000 1.036 203 V CB -0.735 30.746 31.823 -0.570 0.000 0.664 203 V HN 0.434 nan 8.190 nan 0.000 0.453 204 E N 1.281 121.271 120.200 -0.350 0.000 2.150 204 E HA -0.042 4.310 4.350 0.004 0.000 0.193 204 E C 2.326 178.903 176.600 -0.037 0.000 0.985 204 E CA 1.296 57.591 56.400 -0.175 0.000 0.814 204 E CB -0.353 29.305 29.700 -0.071 0.000 0.752 204 E HN 0.742 nan 8.360 nan 0.000 0.466 205 A N 1.171 123.956 122.820 -0.057 0.000 1.970 205 A HA -0.161 4.161 4.320 0.004 0.000 0.216 205 A C 1.437 179.039 177.584 0.030 0.000 1.170 205 A CA 1.459 53.493 52.037 -0.005 0.000 0.645 205 A CB -0.165 18.823 19.000 -0.020 0.000 0.816 205 A HN 0.077 nan 8.150 nan 0.000 0.447 206 D N -1.249 119.156 120.400 0.007 0.000 2.149 206 D HA -0.132 4.510 4.640 0.004 0.000 0.201 206 D C 1.558 178.009 176.300 0.251 0.000 0.972 206 D CA 1.109 55.160 54.000 0.085 0.000 0.835 206 D CB -0.127 40.703 40.800 0.050 0.000 0.966 206 D HN 0.615 nan 8.370 nan 0.000 0.476 207 W N 1.199 122.509 121.300 0.016 0.000 2.379 207 W HA -0.035 4.626 4.660 0.001 0.000 0.307 207 W C 2.479 178.998 176.519 0.000 0.000 1.200 207 W CA 0.362 57.711 57.345 0.007 0.000 1.297 207 W CB -1.347 28.116 29.460 0.005 0.000 1.140 207 W HN 0.087 nan 8.180 nan 0.000 0.507 208 Q N 0.475 120.410 119.800 0.225 0.000 2.112 208 Q HA -0.180 4.163 4.340 0.004 0.000 0.206 208 Q C 2.136 178.187 176.000 0.086 0.000 0.987 208 Q CA 2.744 58.615 55.803 0.114 0.000 0.858 208 Q CB -0.516 28.259 28.738 0.061 0.000 0.905 208 Q HN 0.104 nan 8.270 nan 0.000 0.420 209 A N -0.087 122.787 122.820 0.090 0.000 2.209 209 A HA -0.055 4.267 4.320 0.004 0.000 0.212 209 A C 1.978 179.602 177.584 0.067 0.000 1.158 209 A CA 1.098 53.175 52.037 0.066 0.000 0.742 209 A CB -0.493 18.541 19.000 0.057 0.000 0.790 209 A HN 0.536 nan 8.150 nan 0.000 0.472 210 S N -2.151 113.600 115.700 0.085 0.000 2.562 210 S HA 0.340 4.813 4.470 0.004 0.000 0.221 210 S C 1.653 176.277 174.600 0.040 0.000 0.975 210 S CA 1.149 59.387 58.200 0.063 0.000 0.918 210 S CB -0.249 62.991 63.200 0.066 0.000 0.772 210 S HN 1.744 nan 8.310 nan 0.000 0.531 211 G N 1.518 110.346 108.800 0.046 0.000 2.458 211 G HA2 -0.306 3.656 3.960 0.004 0.000 0.237 211 G HA3 -0.306 3.656 3.960 0.004 0.000 0.237 211 G C 0.037 174.972 174.900 0.058 0.000 1.113 211 G CA 0.376 45.504 45.100 0.047 0.000 0.655 211 G HN 0.605 nan 8.290 nan 0.000 0.513 212 K N 2.300 122.718 120.400 0.031 0.000 2.268 212 K HA 0.488 4.810 4.320 0.004 0.000 0.276 212 K C -2.637 173.951 176.600 -0.019 0.000 1.080 212 K CA -1.745 54.552 56.287 0.017 0.000 0.910 212 K CB 1.732 34.215 32.500 -0.028 0.000 1.163 212 K HN 0.168 nan 8.250 nan 0.000 0.465 213 P HA 0.120 nan 4.420 nan 0.000 0.275 213 P C -1.165 176.107 177.300 -0.047 0.000 1.228 213 P CA -0.277 62.822 63.100 -0.002 0.000 0.786 213 P CB 1.326 33.016 31.700 -0.018 0.000 0.927 214 A N 2.461 125.260 122.820 -0.034 0.000 2.566 214 A HA 0.893 5.216 4.320 0.004 0.000 0.292 214 A C -1.705 175.913 177.584 0.057 0.000 1.112 214 A CA -0.486 51.418 52.037 -0.222 0.000 0.707 214 A CB 1.177 19.787 19.000 -0.650 0.000 1.302 214 A HN 0.601 nan 8.150 nan 0.000 0.409 215 Y N -3.106 117.185 120.300 -0.014 0.000 2.689 215 Y HA 0.767 5.319 4.550 0.003 0.000 0.333 215 Y C -1.352 174.534 175.900 -0.023 0.000 1.208 215 Y CA -1.522 56.610 58.100 0.054 0.000 1.055 215 Y CB 0.932 39.438 38.460 0.078 0.000 1.304 215 Y HN 0.609 nan 8.280 nan 0.000 0.455 216 V N 1.557 121.544 119.914 0.122 0.000 2.733 216 V HA 0.672 4.794 4.120 0.004 0.000 0.306 216 V C -0.717 175.280 176.094 -0.162 0.000 1.084 216 V CA -0.211 62.052 62.300 -0.062 0.000 0.905 216 V CB 2.122 33.821 31.823 -0.207 0.000 1.010 216 V HN 1.079 nan 8.190 nan 0.000 0.424 217 T N -0.169 114.333 114.554 -0.087 0.000 2.912 217 T HA 0.726 5.078 4.350 0.004 0.000 0.288 217 T C -0.562 174.074 174.700 -0.107 0.000 1.030 217 T CA -0.804 61.236 62.100 -0.099 0.000 1.020 217 T CB 2.033 70.915 68.868 0.023 0.000 1.056 217 T HN 0.720 nan 8.240 nan 0.000 0.480 218 D N 0.942 121.285 120.400 -0.093 0.000 2.478 218 D HA 0.270 4.912 4.640 0.004 0.000 0.274 218 D C 1.295 177.670 176.300 0.125 0.000 1.234 218 D CA -0.993 53.052 54.000 0.075 0.000 1.069 218 D CB 0.617 41.478 40.800 0.101 0.000 1.113 218 D HN 0.520 nan 8.370 nan 0.000 0.571 219 R N -1.214 119.388 120.500 0.169 0.000 2.120 219 R HA -0.020 4.323 4.340 0.004 0.000 0.234 219 R C 1.904 178.257 176.300 0.088 0.000 1.123 219 R CA 1.105 57.278 56.100 0.121 0.000 0.975 219 R CB -0.110 30.263 30.300 0.121 0.000 0.866 219 R HN 0.382 nan 8.270 nan 0.000 0.446 220 R N -0.711 119.842 120.500 0.088 0.000 2.319 220 R HA 0.091 4.433 4.340 0.004 0.000 0.204 220 R C 0.982 177.310 176.300 0.046 0.000 0.954 220 R CA 0.530 56.669 56.100 0.066 0.000 1.066 220 R CB 0.524 30.869 30.300 0.075 0.000 0.991 220 R HN 0.380 nan 8.270 nan 0.000 0.486 221 G N 0.832 109.655 108.800 0.040 0.000 2.179 221 G HA2 -0.233 3.729 3.960 0.004 0.000 0.260 221 G HA3 -0.233 3.729 3.960 0.004 0.000 0.260 221 G C 0.171 175.070 174.900 -0.002 0.000 0.977 221 G CA -0.283 44.828 45.100 0.019 0.000 0.641 221 G HN 0.149 nan 8.290 nan 0.000 0.533 222 I N 1.831 122.406 120.570 0.008 0.000 2.471 222 I HA 0.273 4.445 4.170 0.004 0.000 0.286 222 I C 1.159 177.238 176.117 -0.063 0.000 1.079 222 I CA -0.948 60.359 61.300 0.010 0.000 1.398 222 I CB 0.907 38.951 38.000 0.072 0.000 1.403 222 I HN -0.098 nan 8.210 nan 0.000 0.530 223 V N 8.092 127.956 119.914 -0.084 0.000 2.446 223 V HA 0.064 4.186 4.120 0.004 0.000 0.276 223 V C 1.282 177.190 176.094 -0.311 0.000 1.030 223 V CA 0.186 62.379 62.300 -0.179 0.000 1.033 223 V CB 0.842 32.538 31.823 -0.212 0.000 0.993 223 V HN 0.617 nan 8.190 nan 0.000 0.477 224 L N 5.150 126.050 121.223 -0.539 0.000 2.433 224 L HA 0.425 4.767 4.340 0.004 0.000 0.200 224 L C 0.349 176.646 176.870 -0.956 0.000 1.059 224 L CA 0.606 54.862 54.840 -0.973 0.000 0.835 224 L CB 0.333 41.449 42.059 -1.573 0.000 1.076 224 L HN 0.413 nan 8.230 nan 0.000 0.481 225 I N -0.394 119.725 120.570 -0.752 0.000 2.509 225 I HA 0.394 4.566 4.170 0.004 0.000 0.293 225 I C -0.436 175.592 176.117 -0.148 0.000 1.020 225 I CA -0.194 60.804 61.300 -0.504 0.000 1.088 225 I CB 2.220 39.769 38.000 -0.752 0.000 1.267 225 I HN -0.119 nan 8.210 nan 0.000 0.430 226 T N 1.743 116.281 114.554 -0.026 0.000 3.047 226 T HA 0.149 4.501 4.350 0.004 0.000 0.340 226 T C 0.542 175.324 174.700 0.138 0.000 1.421 226 T CA -0.147 62.036 62.100 0.137 0.000 1.090 226 T CB 1.530 70.437 68.868 0.064 0.000 1.292 226 T HN 0.695 nan 8.240 nan 0.000 0.480 227 S N 3.722 119.563 115.700 0.234 0.000 2.496 227 S HA 0.202 4.674 4.470 0.004 0.000 0.224 227 S C 0.494 175.100 174.600 0.010 0.000 0.996 227 S CA 0.125 58.426 58.200 0.168 0.000 0.927 227 S CB -0.134 63.211 63.200 0.241 0.000 0.774 227 S HN 0.476 nan 8.310 nan 0.000 0.524 228 L N 2.691 123.869 121.223 -0.075 0.000 2.319 228 L HA 0.619 4.961 4.340 0.004 0.000 0.281 228 L C -2.281 174.450 176.870 -0.231 0.000 1.005 228 L CA -2.128 52.544 54.840 -0.280 0.000 0.828 228 L CB 1.904 43.557 42.059 -0.677 0.000 1.227 228 L HN -0.043 nan 8.230 nan 0.000 0.415 229 P HA 0.069 nan 4.420 nan 0.000 0.260 229 P C 1.303 178.558 177.300 -0.076 0.000 1.222 229 P CA 0.342 63.376 63.100 -0.110 0.000 0.843 229 P CB 0.952 32.608 31.700 -0.072 0.000 1.159 230 S N -0.153 115.505 115.700 -0.071 0.000 2.889 230 S HA -0.233 4.239 4.470 0.004 0.000 0.382 230 S C 1.252 175.923 174.600 0.119 0.000 1.483 230 S CA 2.344 60.509 58.200 -0.059 0.000 1.121 230 S CB -1.403 61.659 63.200 -0.230 0.000 1.266 230 S HN 0.188 nan 8.310 nan 0.000 0.458 231 W N 1.949 123.170 121.300 -0.131 0.000 2.800 231 W HA 0.331 4.996 4.660 0.009 0.000 0.249 231 W C 1.435 177.815 176.519 -0.231 0.000 1.294 231 W CA -0.263 56.959 57.345 -0.206 0.000 1.402 231 W CB -0.746 28.538 29.460 -0.292 0.000 1.126 231 W HN 0.345 nan 8.180 nan 0.000 0.652 232 R N 0.372 120.824 120.500 -0.080 0.000 2.234 232 R HA 0.252 4.594 4.340 0.004 0.000 0.324 232 R C -0.502 175.673 176.300 -0.208 0.000 1.054 232 R CA 0.105 55.939 56.100 -0.444 0.000 0.912 232 R CB -0.093 29.730 30.300 -0.795 0.000 1.030 232 R HN -0.056 nan 8.270 nan 0.000 0.455 233 F N 1.673 121.605 119.950 -0.029 0.000 1.650 233 F HA -0.198 4.331 4.527 0.005 0.000 0.295 233 F C -0.191 175.594 175.800 -0.025 0.000 0.574 233 F CA -0.409 57.580 58.000 -0.020 0.000 2.332 233 F CB -1.479 37.561 39.000 0.067 0.000 3.066 233 F HN 0.488 nan 8.300 nan 0.000 0.237 234 M N 0.784 120.420 119.600 0.061 0.000 2.101 234 M HA -0.016 4.466 4.480 0.004 0.000 0.355 234 M C 0.913 177.128 176.300 -0.142 0.000 0.971 234 M CA 1.903 57.133 55.300 -0.117 0.000 0.822 234 M CB -0.869 31.542 32.600 -0.315 0.000 1.627 234 M HN 0.454 nan 8.290 nan 0.000 0.476 235 T N -1.895 112.552 114.554 -0.178 0.000 2.885 235 T HA 0.613 4.965 4.350 0.004 0.000 0.285 235 T C 0.728 175.318 174.700 -0.183 0.000 1.019 235 T CA -0.362 61.657 62.100 -0.135 0.000 1.010 235 T CB 1.645 70.468 68.868 -0.075 0.000 1.022 235 T HN 0.727 nan 8.240 nan 0.000 0.466 236 T N -1.052 113.438 114.554 -0.106 0.000 3.278 236 T HA 0.349 4.701 4.350 0.004 0.000 0.251 236 T C 0.119 174.805 174.700 -0.023 0.000 1.039 236 T CA -0.523 61.543 62.100 -0.057 0.000 0.935 236 T CB -0.646 68.243 68.868 0.035 0.000 1.034 236 T HN 0.877 nan 8.240 nan 0.000 0.575 237 K N 0.765 121.140 120.400 -0.041 0.000 2.636 237 K HA 0.255 4.577 4.320 0.004 0.000 0.268 237 K C -2.480 174.108 176.600 -0.021 0.000 0.958 237 K CA -1.293 54.984 56.287 -0.016 0.000 0.875 237 K CB 1.349 33.850 32.500 0.002 0.000 1.382 237 K HN -0.275 nan 8.250 nan 0.000 0.405 238 P HA -0.229 nan 4.420 nan 0.000 0.216 238 P C -0.045 177.248 177.300 -0.012 0.000 1.062 238 P CA 1.667 64.760 63.100 -0.011 0.000 0.995 238 P CB -0.398 31.291 31.700 -0.018 0.000 0.762 239 I N -3.341 117.227 120.570 -0.003 0.000 7.634 239 I HA -0.170 4.002 4.170 0.004 0.000 0.126 239 I C 0.280 176.398 176.117 0.001 0.000 1.842 239 I CA -0.040 61.261 61.300 0.001 0.000 2.040 239 I CB -2.123 35.878 38.000 0.001 0.000 3.684 239 I HN 0.287 nan 8.210 nan 0.000 0.170 240 A N 4.801 127.624 122.820 0.005 0.000 2.511 240 A HA 0.278 4.601 4.320 0.004 0.000 0.242 240 A C 1.595 179.182 177.584 0.004 0.000 1.069 240 A CA 0.461 52.501 52.037 0.005 0.000 0.763 240 A CB 0.369 19.374 19.000 0.007 0.000 1.001 240 A HN 1.001 nan 8.150 nan 0.000 0.498 241 E N 2.015 122.216 120.200 0.002 0.000 2.149 241 E HA -0.358 3.995 4.350 0.004 0.000 0.215 241 E C 0.844 177.445 176.600 0.002 0.000 1.055 241 E CA 2.185 58.586 56.400 0.001 0.000 0.870 241 E CB -0.402 29.297 29.700 -0.002 0.000 0.764 241 E HN 0.763 nan 8.360 nan 0.000 0.463 242 D N -0.736 119.666 120.400 0.004 0.000 2.371 242 D HA -0.096 4.547 4.640 0.004 0.000 0.221 242 D C 1.693 177.998 176.300 0.008 0.000 0.986 242 D CA 0.579 54.582 54.000 0.005 0.000 0.899 242 D CB 0.011 40.814 40.800 0.005 0.000 0.902 242 D HN 0.109 nan 8.370 nan 0.000 0.530 243 R N -0.414 120.092 120.500 0.011 0.000 2.373 243 R HA 0.398 4.740 4.340 0.004 0.000 0.221 243 R C 1.935 178.246 176.300 0.018 0.000 0.893 243 R CA -0.024 56.086 56.100 0.017 0.000 1.049 243 R CB -0.393 29.919 30.300 0.020 0.000 1.119 243 R HN 0.160 nan 8.270 nan 0.000 0.535 244 L N -0.408 120.822 121.223 0.012 0.000 2.131 244 L HA -0.112 4.231 4.340 0.004 0.000 0.210 244 L C 2.123 179.000 176.870 0.011 0.000 1.092 244 L CA 1.602 56.448 54.840 0.010 0.000 0.759 244 L CB -0.415 41.646 42.059 0.003 0.000 0.903 244 L HN 0.188 nan 8.230 nan 0.000 0.435 245 A N 0.043 122.868 122.820 0.008 0.000 1.855 245 A HA -0.024 4.299 4.320 0.004 0.000 0.213 245 A C -0.015 177.578 177.584 0.016 0.000 1.195 245 A CA 0.867 52.908 52.037 0.006 0.000 0.610 245 A CB -1.686 17.314 19.000 -0.000 0.000 0.837 245 A HN 0.215 nan 8.150 nan 0.000 0.444 246 P HA -0.224 nan 4.420 nan 0.000 0.222 246 P C 1.250 178.579 177.300 0.048 0.000 1.157 246 P CA 1.659 64.779 63.100 0.033 0.000 0.905 246 P CB -0.016 31.705 31.700 0.035 0.000 0.792 247 I N -2.825 117.772 120.570 0.045 0.000 2.947 247 I HA 0.011 4.184 4.170 0.004 0.000 0.263 247 I C 2.490 178.636 176.117 0.048 0.000 1.130 247 I CA 0.239 61.573 61.300 0.057 0.000 1.448 247 I CB -0.007 38.021 38.000 0.047 0.000 1.222 247 I HN -0.285 nan 8.210 nan 0.000 0.453 248 R N 0.573 121.094 120.500 0.034 0.000 2.103 248 R HA -0.239 4.103 4.340 0.004 0.000 0.242 248 R C 2.092 178.426 176.300 0.057 0.000 1.142 248 R CA 1.727 57.848 56.100 0.035 0.000 0.960 248 R CB -0.344 29.967 30.300 0.017 0.000 0.858 248 R HN 0.411 nan 8.270 nan 0.000 0.439 249 E N 0.156 120.388 120.200 0.054 0.000 2.017 249 E HA -0.191 4.161 4.350 0.004 0.000 0.193 249 E C 2.038 178.704 176.600 0.111 0.000 0.997 249 E CA 1.328 57.769 56.400 0.067 0.000 0.804 249 E CB -0.058 29.669 29.700 0.045 0.000 0.757 249 E HN 0.132 nan 8.360 nan 0.000 0.448 250 S N 0.313 116.091 115.700 0.130 0.000 2.389 250 S HA -0.185 4.288 4.470 0.004 0.000 0.231 250 S C 1.939 176.689 174.600 0.250 0.000 1.052 250 S CA 1.260 59.600 58.200 0.233 0.000 1.053 250 S CB -0.259 63.066 63.200 0.210 0.000 0.886 250 S HN 0.258 nan 8.310 nan 0.000 0.456 251 L N 0.604 121.892 121.223 0.107 0.000 2.478 251 L HA 0.110 4.452 4.340 0.004 0.000 0.223 251 L C 0.696 177.568 176.870 0.003 0.000 1.140 251 L CA 0.414 55.246 54.840 -0.013 0.000 0.842 251 L CB -0.485 41.434 42.059 -0.235 0.000 0.953 251 L HN 0.397 nan 8.230 nan 0.000 0.452 252 Q N -1.432 118.426 119.800 0.097 0.000 2.452 252 Q HA -0.263 4.079 4.340 0.004 0.000 0.318 252 Q C 0.303 176.445 176.000 0.237 0.000 1.386 252 Q CA 0.743 56.625 55.803 0.133 0.000 0.872 252 Q CB -1.729 27.082 28.738 0.121 0.000 1.151 252 Q HN 0.544 nan 8.270 nan 0.000 0.417 253 F N -1.955 117.956 119.950 -0.064 0.000 2.347 253 F HA 0.281 4.809 4.527 0.003 0.000 0.266 253 F C 2.009 177.783 175.800 -0.044 0.000 0.884 253 F CA 0.361 58.312 58.000 -0.081 0.000 1.123 253 F CB 0.410 39.289 39.000 -0.201 0.000 1.098 253 F HN 0.418 nan 8.300 nan 0.000 0.803 254 G N 1.339 110.126 108.800 -0.021 0.000 5.260 254 G HA2 -0.472 3.491 3.960 0.004 0.000 0.276 254 G HA3 -0.472 3.491 3.960 0.004 0.000 0.276 254 G C 0.603 175.377 174.900 -0.211 0.000 1.357 254 G CA 0.693 45.733 45.100 -0.100 0.000 1.008 254 G HN 0.480 nan 8.290 nan 0.000 0.777 255 D N 2.696 122.839 120.400 -0.429 0.000 2.396 255 D HA 0.499 5.141 4.640 0.004 0.000 0.255 255 D C 0.904 176.749 176.300 -0.760 0.000 1.224 255 D CA 0.921 54.595 54.000 -0.543 0.000 0.894 255 D CB -0.676 39.869 40.800 -0.425 0.000 0.939 255 D HN 1.041 nan 8.370 nan 0.000 0.506 256 A N 1.417 124.003 122.820 -0.390 0.000 2.363 256 A HA 0.438 4.760 4.320 0.004 0.000 0.270 256 A C -1.372 176.261 177.584 0.081 0.000 1.121 256 A CA -1.078 51.099 52.037 0.233 0.000 0.800 256 A CB 0.992 20.202 19.000 0.349 0.000 1.052 256 A HN 0.066 nan 8.150 nan 0.000 0.493 257 P HA 0.081 nan 4.420 nan 0.000 0.216 257 P C 0.286 177.609 177.300 0.038 0.000 1.154 257 P CA 0.303 63.438 63.100 0.058 0.000 0.857 257 P CB -0.006 31.737 31.700 0.072 0.000 0.787 258 L N -2.017 119.241 121.223 0.058 0.000 3.487 258 L HA -0.135 4.207 4.340 0.004 0.000 0.450 258 L C -0.423 176.440 176.870 -0.011 0.000 1.290 258 L CA -0.066 54.792 54.840 0.031 0.000 0.874 258 L CB -2.143 39.932 42.059 0.027 0.000 1.804 258 L HN 0.082 nan 8.230 nan 0.000 0.831 259 L N -0.108 121.093 121.223 -0.037 0.000 2.333 259 L HA 0.638 4.981 4.340 0.004 0.000 0.269 259 L C -1.963 174.826 176.870 -0.134 0.000 1.010 259 L CA -1.926 52.871 54.840 -0.072 0.000 0.818 259 L CB 1.960 43.977 42.059 -0.069 0.000 1.306 259 L HN -0.222 nan 8.230 nan 0.000 0.430 260 P HA 0.028 nan 4.420 nan 0.000 0.265 260 P C -0.523 176.553 177.300 -0.373 0.000 1.187 260 P CA -0.048 62.922 63.100 -0.216 0.000 0.766 260 P CB 0.381 31.991 31.700 -0.150 0.000 0.820 261 L N 5.178 126.046 121.223 -0.592 0.000 2.499 261 L HA 0.049 4.392 4.340 0.004 0.000 0.281 261 L C -1.330 174.965 176.870 -0.959 0.000 1.234 261 L CA -1.053 53.145 54.840 -1.070 0.000 0.839 261 L CB -0.322 40.717 42.059 -1.700 0.000 1.104 261 L HN 0.357 nan 8.230 nan 0.000 0.500 262 P HA 0.096 nan 4.420 nan 0.000 0.218 262 P C -0.701 176.494 177.300 -0.175 0.000 1.793 262 P CA 0.231 63.079 63.100 -0.419 0.000 0.941 262 P CB -0.544 31.017 31.700 -0.231 0.000 1.919 263 F N 1.114 120.944 119.950 -0.201 0.000 2.404 263 F HA 0.379 4.907 4.527 0.002 0.000 0.345 263 F C 1.481 177.251 175.800 -0.050 0.000 1.110 263 F CA -1.031 56.900 58.000 -0.116 0.000 1.130 263 F CB 1.569 40.490 39.000 -0.132 0.000 1.129 263 F HN -0.165 nan 8.300 nan 0.000 0.500 264 R N 1.577 122.193 120.500 0.192 0.000 2.873 264 R HA 0.373 4.716 4.340 0.004 0.000 0.264 264 R C -0.592 175.749 176.300 0.067 0.000 1.026 264 R CA -1.244 54.919 56.100 0.105 0.000 1.002 264 R CB 1.638 31.994 30.300 0.092 0.000 1.174 264 R HN 0.580 nan 8.270 nan 0.000 0.488 265 K N 1.537 121.964 120.400 0.046 0.000 3.419 265 K HA -0.152 4.171 4.320 0.004 0.000 0.272 265 K C -0.131 176.479 176.600 0.015 0.000 0.973 265 K CA 0.432 56.736 56.287 0.029 0.000 0.749 265 K CB -1.207 31.311 32.500 0.029 0.000 1.403 265 K HN 0.539 nan 8.250 nan 0.000 0.456 266 I N 1.102 121.681 120.570 0.014 0.000 2.280 266 I HA 0.026 4.198 4.170 0.004 0.000 0.287 266 I C 0.360 176.475 176.117 -0.003 0.000 1.121 266 I CA 0.007 61.306 61.300 -0.002 0.000 1.798 266 I CB -0.411 37.593 38.000 0.006 0.000 1.489 266 I HN 0.177 nan 8.210 nan 0.000 0.805 267 E N 3.421 123.619 120.200 -0.004 0.000 2.265 267 E HA 0.405 4.757 4.350 0.004 0.000 0.272 267 E C 0.181 176.775 176.600 -0.010 0.000 1.067 267 E CA -0.077 56.320 56.400 -0.005 0.000 0.900 267 E CB 0.921 30.619 29.700 -0.003 0.000 1.017 267 E HN 0.670 nan 8.360 nan 0.000 0.431 268 A N 4.405 127.220 122.820 -0.009 0.000 2.256 268 A HA 0.738 5.061 4.320 0.004 0.000 0.318 268 A C 0.397 177.975 177.584 -0.011 0.000 1.103 268 A CA -0.295 51.735 52.037 -0.012 0.000 0.860 268 A CB 0.786 19.781 19.000 -0.009 0.000 1.182 268 A HN 0.786 nan 8.150 nan 0.000 0.501 269 R N -1.574 118.918 120.500 -0.013 0.000 4.097 269 R HA -0.169 4.173 4.340 0.004 0.000 0.158 269 R C -1.545 174.747 176.300 -0.012 0.000 0.266 269 R CA 0.361 56.454 56.100 -0.012 0.000 0.693 269 R CB -2.869 27.426 30.300 -0.008 0.000 0.997 269 R HN 0.569 nan 8.270 nan 0.000 0.558 270 P HA -0.327 nan 4.420 nan 0.000 0.255 270 P C 0.693 177.987 177.300 -0.010 0.000 0.764 270 P CA 2.987 66.081 63.100 -0.009 0.000 1.053 270 P CB -0.912 30.783 31.700 -0.009 0.000 0.811 271 D N -1.988 118.405 120.400 -0.011 0.000 2.203 271 D HA -0.044 4.599 4.640 0.004 0.000 0.199 271 D C 1.464 177.757 176.300 -0.012 0.000 0.997 271 D CA 2.100 56.093 54.000 -0.012 0.000 0.863 271 D CB -0.893 39.899 40.800 -0.014 0.000 0.928 271 D HN 0.629 nan 8.370 nan 0.000 0.458 272 G N -1.993 106.799 108.800 -0.013 0.000 2.935 272 G HA2 -0.201 3.761 3.960 0.004 0.000 0.213 272 G HA3 -0.201 3.761 3.960 0.004 0.000 0.213 272 G C 0.892 175.783 174.900 -0.015 0.000 0.984 272 G CA 0.289 45.382 45.100 -0.012 0.000 0.790 272 G HN 0.251 nan 8.290 nan 0.000 0.538 273 S N -0.454 115.234 115.700 -0.020 0.000 3.827 273 S HA -0.098 4.375 4.470 0.004 0.000 0.538 273 S C 0.937 175.521 174.600 -0.026 0.000 0.916 273 S CA 2.482 60.667 58.200 -0.026 0.000 3.392 273 S CB -0.788 62.397 63.200 -0.025 0.000 2.356 273 S HN 2.133 nan 8.310 nan 0.000 0.507 274 S N -1.989 113.695 115.700 -0.027 0.000 2.724 274 S HA 0.255 4.728 4.470 0.004 0.000 0.777 274 S C -0.792 173.783 174.600 -0.041 0.000 0.799 274 S CA 0.294 58.473 58.200 -0.036 0.000 1.545 274 S CB -0.381 62.790 63.200 -0.047 0.000 1.121 274 S HN 0.983 nan 8.310 nan 0.000 0.241 275 T N 2.435 116.964 114.554 -0.041 0.000 2.883 275 T HA 0.985 5.337 4.350 0.004 0.000 0.296 275 T C -1.446 173.223 174.700 -0.051 0.000 1.117 275 T CA 0.098 62.176 62.100 -0.037 0.000 1.006 275 T CB 1.083 69.939 68.868 -0.019 0.000 1.191 275 T HN 1.712 nan 8.240 nan 0.000 0.508 276 L N -0.029 121.172 121.223 -0.037 0.000 3.170 276 L HA 0.840 5.182 4.340 0.004 0.000 0.286 276 L C -2.259 174.634 176.870 0.039 0.000 1.006 276 L CA -0.936 53.876 54.840 -0.046 0.000 0.993 276 L CB 1.131 43.071 42.059 -0.200 0.000 1.549 276 L HN 0.432 nan 8.230 nan 0.000 0.387 277 D N 0.441 120.879 120.400 0.063 0.000 2.780 277 D HA 0.835 5.477 4.640 0.004 0.000 0.242 277 D C -1.179 175.262 176.300 0.235 0.000 1.135 277 D CA 0.256 54.355 54.000 0.165 0.000 0.859 277 D CB 2.211 43.078 40.800 0.111 0.000 1.530 277 D HN 1.057 nan 8.370 nan 0.000 0.493 278 A N 2.017 125.055 122.820 0.362 0.000 2.402 278 A HA 0.353 4.675 4.320 0.004 0.000 0.291 278 A C 0.523 178.344 177.584 0.394 0.000 1.051 278 A CA -0.642 51.644 52.037 0.415 0.000 0.716 278 A CB 0.579 19.847 19.000 0.448 0.000 1.223 278 A HN 0.641 nan 8.150 nan 0.000 0.425 279 L N 1.882 123.293 121.223 0.314 0.000 5.571 279 L HA -0.207 4.136 4.340 0.004 0.000 0.255 279 L C 0.693 177.764 176.870 0.336 0.000 1.494 279 L CA 0.022 55.029 54.840 0.278 0.000 0.695 279 L CB -1.338 40.862 42.059 0.235 0.000 1.258 279 L HN 0.680 nan 8.230 nan 0.000 0.407 280 L N 0.853 122.281 121.223 0.342 0.000 2.613 280 L HA -0.062 4.281 4.340 0.004 0.000 0.304 280 L C -1.679 175.250 176.870 0.100 0.000 1.266 280 L CA -0.188 54.775 54.840 0.206 0.000 0.868 280 L CB -0.095 42.094 42.059 0.216 0.000 1.111 280 L HN -0.109 nan 8.230 nan 0.000 0.515 281 P HA 0.213 nan 4.420 nan 0.000 0.274 281 P C -0.227 177.048 177.300 -0.041 0.000 1.291 281 P CA 0.333 63.389 63.100 -0.074 0.000 0.815 281 P CB 0.575 32.124 31.700 -0.251 0.000 0.897 282 G N 3.341 112.147 108.800 0.010 0.000 2.387 282 G HA2 -0.214 3.748 3.960 0.004 0.000 0.270 282 G HA3 -0.214 3.748 3.960 0.004 0.000 0.270 282 G C 0.045 174.960 174.900 0.025 0.000 0.957 282 G CA -0.119 44.990 45.100 0.015 0.000 1.352 282 G HN 0.451 nan 8.290 nan 0.000 0.457 283 D N -1.155 119.276 120.400 0.052 0.000 2.410 283 D HA 0.191 4.833 4.640 0.004 0.000 0.218 283 D C 1.278 177.615 176.300 0.062 0.000 1.359 283 D CA 1.420 55.455 54.000 0.058 0.000 1.348 283 D CB 0.196 41.045 40.800 0.081 0.000 1.797 283 D HN 1.308 nan 8.370 nan 0.000 0.409 284 S N -1.282 114.471 115.700 0.088 0.000 2.764 284 S HA 0.358 4.831 4.470 0.004 0.000 0.289 284 S C -1.250 173.417 174.600 0.112 0.000 1.235 284 S CA -0.531 57.717 58.200 0.081 0.000 1.081 284 S CB 1.918 65.153 63.200 0.058 0.000 1.319 284 S HN -0.028 nan 8.310 nan 0.000 0.492 285 T N 0.069 114.681 114.554 0.095 0.000 2.812 285 T HA 0.779 5.132 4.350 0.004 0.000 0.282 285 T C -0.789 173.958 174.700 0.078 0.000 0.990 285 T CA 0.163 62.339 62.100 0.126 0.000 0.960 285 T CB 0.735 69.665 68.868 0.103 0.000 0.948 285 T HN 1.580 nan 8.240 nan 0.000 0.438 286 A N 3.310 126.193 122.820 0.104 0.000 2.449 286 A HA 0.872 5.194 4.320 0.004 0.000 0.302 286 A C 0.110 177.593 177.584 -0.169 0.000 1.048 286 A CA -0.613 51.342 52.037 -0.136 0.000 0.708 286 A CB 1.331 20.079 19.000 -0.420 0.000 1.274 286 A HN 1.332 nan 8.150 nan 0.000 0.410 287 A N 1.335 124.041 122.820 -0.190 0.000 2.548 287 A HA 0.528 4.850 4.320 0.004 0.000 0.247 287 A C -0.599 176.779 177.584 -0.344 0.000 1.067 287 A CA 0.738 52.689 52.037 -0.143 0.000 0.757 287 A CB -0.689 18.244 19.000 -0.111 0.000 0.996 287 A HN 0.690 nan 8.150 nan 0.000 0.504 288 F N 0.726 120.657 119.950 -0.030 0.000 2.579 288 F HA 0.534 5.061 4.527 0.001 0.000 0.324 288 F C 0.191 175.952 175.800 -0.064 0.000 1.058 288 F CA -0.756 57.221 58.000 -0.038 0.000 0.944 288 F CB 1.724 40.704 39.000 -0.034 0.000 1.245 288 F HN 0.471 nan 8.300 nan 0.000 0.477 289 L N 2.441 123.743 121.223 0.132 0.000 2.325 289 L HA 0.584 4.926 4.340 0.004 0.000 0.279 289 L C -0.577 176.307 176.870 0.023 0.000 1.054 289 L CA -0.666 54.201 54.840 0.045 0.000 0.804 289 L CB 1.421 43.489 42.059 0.017 0.000 1.200 289 L HN 0.706 nan 8.230 nan 0.000 0.436 290 R N 3.817 124.295 120.500 -0.035 0.000 2.562 290 R HA 0.680 5.022 4.340 0.004 0.000 0.298 290 R C -1.452 174.804 176.300 -0.074 0.000 0.961 290 R CA -0.566 55.487 56.100 -0.078 0.000 0.881 290 R CB 1.882 32.105 30.300 -0.129 0.000 1.159 290 R HN 0.491 nan 8.270 nan 0.000 0.450 291 V N -0.223 119.634 119.914 -0.095 0.000 2.914 291 V HA 0.682 4.805 4.120 0.004 0.000 0.314 291 V C -0.872 175.154 176.094 -0.113 0.000 1.084 291 V CA -0.781 61.466 62.300 -0.088 0.000 0.963 291 V CB 2.050 33.826 31.823 -0.078 0.000 1.025 291 V HN 0.882 nan 8.190 nan 0.000 0.432 292 E N 0.574 120.723 120.200 -0.085 0.000 2.277 292 E HA 0.795 5.148 4.350 0.004 0.000 0.266 292 E C -1.012 175.547 176.600 -0.069 0.000 0.901 292 E CA -0.496 55.853 56.400 -0.085 0.000 0.782 292 E CB 2.330 32.002 29.700 -0.048 0.000 1.228 292 E HN 1.067 nan 8.360 nan 0.000 0.424 293 T N 1.572 116.087 114.554 -0.066 0.000 2.957 293 T HA 0.343 4.695 4.350 0.004 0.000 0.336 293 T C -1.442 173.253 174.700 -0.008 0.000 1.462 293 T CA -0.741 61.337 62.100 -0.037 0.000 1.073 293 T CB 0.873 69.713 68.868 -0.046 0.000 1.319 293 T HN 0.358 nan 8.240 nan 0.000 0.485 294 M N 3.315 122.922 119.600 0.013 0.000 2.243 294 M HA 0.474 4.956 4.480 0.004 0.000 0.341 294 M C -0.554 175.780 176.300 0.058 0.000 1.130 294 M CA -0.127 55.198 55.300 0.042 0.000 1.162 294 M CB 0.810 33.431 32.600 0.035 0.000 1.497 294 M HN 0.369 nan 8.290 nan 0.000 0.456 295 V N 7.828 127.804 119.914 0.102 0.000 2.334 295 V HA 0.315 4.438 4.120 0.004 0.000 0.267 295 V C -2.119 174.018 176.094 0.072 0.000 1.040 295 V CA -1.720 60.657 62.300 0.127 0.000 0.866 295 V CB 0.500 32.473 31.823 0.250 0.000 1.019 295 V HN 0.742 nan 8.190 nan 0.000 0.468 296 P HA 0.036 nan 4.420 nan 0.000 0.264 296 P C 0.614 177.910 177.300 -0.007 0.000 1.183 296 P CA 0.854 63.966 63.100 0.020 0.000 0.763 296 P CB 0.519 32.235 31.700 0.027 0.000 0.807 297 S N 0.428 116.110 115.700 -0.029 0.000 3.593 297 S HA -0.132 4.340 4.470 0.004 0.000 0.301 297 S C 0.040 174.564 174.600 -0.127 0.000 1.209 297 S CA 1.075 59.242 58.200 -0.056 0.000 0.878 297 S CB -2.638 60.539 63.200 -0.037 0.000 1.000 297 S HN 0.962 nan 8.310 nan 0.000 0.578 298 T N -1.770 112.696 114.554 -0.148 0.000 2.792 298 T HA 0.626 4.979 4.350 0.004 0.000 0.303 298 T C -0.033 174.565 174.700 -0.170 0.000 1.310 298 T CA -0.442 61.477 62.100 -0.303 0.000 1.007 298 T CB 0.758 69.284 68.868 -0.571 0.000 1.335 298 T HN 0.172 nan 8.240 nan 0.000 0.504 299 N N -0.352 118.231 118.700 -0.194 0.000 2.314 299 N HA 0.179 4.921 4.740 0.004 0.000 0.200 299 N C -0.556 175.082 175.510 0.213 0.000 1.135 299 N CA -0.521 52.537 53.050 0.013 0.000 0.835 299 N CB 0.202 38.718 38.487 0.048 0.000 0.989 299 N HN 0.419 nan 8.380 nan 0.000 0.478 300 W N 1.514 122.827 121.300 0.022 0.000 2.237 300 W HA 0.364 5.027 4.660 0.005 0.000 0.335 300 W C 0.815 177.337 176.519 0.005 0.000 1.230 300 W CA -1.029 56.320 57.345 0.006 0.000 1.253 300 W CB 0.146 29.601 29.460 -0.007 0.000 1.129 300 W HN -0.131 nan 8.180 nan 0.000 0.590 301 R N 2.562 123.189 120.500 0.212 0.000 2.445 301 R HA 0.584 4.927 4.340 0.004 0.000 0.308 301 R C -1.283 175.041 176.300 0.040 0.000 0.961 301 R CA -0.902 55.259 56.100 0.101 0.000 0.862 301 R CB 1.349 31.689 30.300 0.068 0.000 1.144 301 R HN 0.621 nan 8.270 nan 0.000 0.447 302 L N 3.433 124.649 121.223 -0.011 0.000 2.307 302 L HA 0.465 4.807 4.340 0.004 0.000 0.284 302 L C -1.020 175.705 176.870 -0.241 0.000 1.023 302 L CA -0.187 54.577 54.840 -0.127 0.000 0.810 302 L CB 1.356 43.340 42.059 -0.124 0.000 1.231 302 L HN 0.690 nan 8.230 nan 0.000 0.423 303 E N 4.477 124.406 120.200 -0.452 0.000 2.266 303 E HA 0.403 4.756 4.350 0.004 0.000 0.268 303 E C -1.545 174.656 176.600 -0.664 0.000 0.879 303 E CA -0.764 55.313 56.400 -0.538 0.000 0.762 303 E CB 2.553 31.915 29.700 -0.563 0.000 1.199 303 E HN 0.527 nan 8.360 nan 0.000 0.422 304 Q N 2.588 122.139 119.800 -0.415 0.000 2.394 304 Q HA 0.511 4.854 4.340 0.004 0.000 0.273 304 Q C -1.644 174.243 176.000 -0.188 0.000 1.089 304 Q CA -0.757 54.852 55.803 -0.324 0.000 0.812 304 Q CB 1.546 30.117 28.738 -0.278 0.000 1.353 304 Q HN 0.510 nan 8.270 nan 0.000 0.438 305 L N 2.092 123.249 121.223 -0.111 0.000 2.333 305 L HA 0.513 4.855 4.340 0.004 0.000 0.280 305 L C -0.802 176.129 176.870 0.102 0.000 1.004 305 L CA -0.760 54.070 54.840 -0.017 0.000 0.820 305 L CB 2.129 44.112 42.059 -0.127 0.000 1.247 305 L HN 0.568 nan 8.230 nan 0.000 0.416 306 S N 3.853 119.643 115.700 0.150 0.000 2.461 306 S HA 0.411 4.883 4.470 0.004 0.000 0.322 306 S C -2.346 172.377 174.600 0.205 0.000 1.063 306 S CA -1.385 56.908 58.200 0.154 0.000 1.120 306 S CB 0.845 64.076 63.200 0.051 0.000 0.968 306 S HN 0.354 nan 8.310 nan 0.000 0.467 307 P HA -0.021 nan 4.420 nan 0.000 0.275 307 P C -0.513 176.672 177.300 -0.191 0.000 1.239 307 P CA -0.190 62.779 63.100 -0.218 0.000 0.820 307 P CB 0.377 32.003 31.700 -0.123 0.000 0.909 308 L N 0.000 121.057 121.223 -0.276 0.000 2.949 308 L HA 0.000 4.342 4.340 0.004 0.000 0.249 308 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 308 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502