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 3o7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIALSQFNSL SKDEAAGLLA PCVALPAWGE TLVSLRPFAS RHALLQTARE DATA SEQUENCE AMANWGEDEL NAALSAHPRI GEKPTGSQAH AALSRQEQSS VDSENERLAQ DATA SEQUENCE ALREGNARYE ARFGRVFLIR AKGRSGEEIL QALTRRLQHT ADEEVAEALA DATA SEQUENCE QLREITMLRL EGAIGE 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 1.252 121.831 120.570 0.014 0.000 2.607 2 I HA 0.963 5.133 4.170 0.000 0.000 0.305 2 I C 0.095 176.234 176.117 0.037 0.000 0.995 2 I CA -0.654 60.669 61.300 0.038 0.000 1.148 2 I CB 1.871 39.916 38.000 0.074 0.000 1.323 2 I HN 0.730 nan 8.210 nan 0.000 0.461 3 A N 4.185 127.036 122.820 0.051 0.000 2.332 3 A HA 0.304 4.624 4.320 0.000 0.000 0.258 3 A C 0.830 178.470 177.584 0.094 0.000 1.087 3 A CA -0.458 51.610 52.037 0.052 0.000 0.802 3 A CB 0.585 19.613 19.000 0.047 0.000 1.042 3 A HN 0.976 nan 8.150 nan 0.000 0.489 4 L N 2.242 123.517 121.223 0.086 0.000 2.012 4 L HA -0.194 4.146 4.340 0.000 0.000 0.210 4 L C 2.766 179.751 176.870 0.191 0.000 1.073 4 L CA 3.128 58.055 54.840 0.145 0.000 0.748 4 L CB -0.603 41.519 42.059 0.106 0.000 0.891 4 L HN 0.899 nan 8.230 nan 0.000 0.431 5 S N -1.405 114.368 115.700 0.121 0.000 2.382 5 S HA -0.276 4.194 4.470 0.000 0.000 0.228 5 S C 1.865 176.518 174.600 0.088 0.000 1.027 5 S CA 1.380 59.636 58.200 0.095 0.000 0.991 5 S CB -0.718 62.519 63.200 0.061 0.000 0.823 5 S HN 0.694 nan 8.310 nan 0.000 0.469 6 Q N -0.037 119.823 119.800 0.099 0.000 2.046 6 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 6 Q C 1.956 178.027 176.000 0.118 0.000 0.975 6 Q CA 1.615 57.471 55.803 0.089 0.000 0.836 6 Q CB -0.406 28.383 28.738 0.086 0.000 0.896 6 Q HN 0.716 nan 8.270 nan 0.000 0.428 7 F N 2.043 122.012 119.950 0.031 0.000 2.126 7 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 7 F C 1.676 177.511 175.800 0.057 0.000 1.096 7 F CA 1.138 59.162 58.000 0.039 0.000 1.255 7 F CB -0.003 39.017 39.000 0.034 0.000 0.997 7 F HN 0.041 nan 8.300 nan 0.000 0.479 8 N N -0.010 118.694 118.700 0.006 0.000 2.364 8 N HA -0.117 4.623 4.740 0.000 0.000 0.183 8 N C 1.575 177.008 175.510 -0.128 0.000 1.022 8 N CA 1.365 54.369 53.050 -0.076 0.000 0.883 8 N CB -0.222 38.302 38.487 0.062 0.000 0.965 8 N HN 0.249 nan 8.380 nan 0.000 0.438 9 S N -0.209 115.437 115.700 -0.090 0.000 2.524 9 S HA 0.256 4.726 4.470 0.000 0.000 0.215 9 S C 0.769 175.318 174.600 -0.086 0.000 0.986 9 S CA -0.371 57.787 58.200 -0.071 0.000 0.911 9 S CB 0.745 63.929 63.200 -0.027 0.000 0.805 9 S HN 0.161 nan 8.310 nan 0.000 0.501 10 L N 2.982 124.130 121.223 -0.126 0.000 2.483 10 L HA 0.135 4.475 4.340 0.000 0.000 0.275 10 L C 0.985 177.791 176.870 -0.106 0.000 1.220 10 L CA -0.466 54.313 54.840 -0.102 0.000 0.833 10 L CB 0.227 42.220 42.059 -0.110 0.000 1.102 10 L HN 0.258 nan 8.230 nan 0.000 0.490 11 S N 1.333 116.995 115.700 -0.063 0.000 2.573 11 S HA -0.009 4.461 4.470 0.000 0.000 0.277 11 S C 0.902 175.465 174.600 -0.061 0.000 1.346 11 S CA -0.450 57.718 58.200 -0.053 0.000 1.034 11 S CB 0.980 64.163 63.200 -0.028 0.000 0.879 11 S HN 0.701 nan 8.310 nan 0.000 0.528 12 K N 0.881 121.249 120.400 -0.053 0.000 2.074 12 K HA -0.195 4.125 4.320 0.000 0.000 0.209 12 K C 1.191 177.781 176.600 -0.016 0.000 1.048 12 K CA 2.115 58.375 56.287 -0.045 0.000 0.926 12 K CB -0.289 32.191 32.500 -0.033 0.000 0.713 12 K HN 0.693 nan 8.250 nan 0.000 0.444 13 D N 0.034 120.430 120.400 -0.006 0.000 2.149 13 D HA -0.138 4.502 4.640 0.000 0.000 0.201 13 D C 1.715 178.029 176.300 0.024 0.000 0.972 13 D CA 1.002 55.009 54.000 0.013 0.000 0.835 13 D CB 0.021 40.827 40.800 0.011 0.000 0.966 13 D HN 0.393 nan 8.370 nan 0.000 0.476 14 E N 0.237 120.446 120.200 0.014 0.000 2.106 14 E HA -0.075 4.275 4.350 0.000 0.000 0.192 14 E C 1.930 178.563 176.600 0.055 0.000 0.984 14 E CA 0.836 57.254 56.400 0.029 0.000 0.806 14 E CB 0.117 29.827 29.700 0.016 0.000 0.750 14 E HN 0.162 nan 8.360 nan 0.000 0.458 15 A N 0.867 123.703 122.820 0.027 0.000 1.897 15 A HA 0.013 4.333 4.320 0.000 0.000 0.215 15 A C 2.348 180.028 177.584 0.160 0.000 1.181 15 A CA 1.410 53.491 52.037 0.075 0.000 0.620 15 A CB -0.641 18.269 19.000 -0.150 0.000 0.821 15 A HN 0.364 nan 8.150 nan 0.000 0.443 16 A N -0.371 122.506 122.820 0.095 0.000 1.933 16 A HA 0.140 4.460 4.320 0.000 0.000 0.218 16 A C 2.364 180.018 177.584 0.116 0.000 1.175 16 A CA 1.843 53.944 52.037 0.107 0.000 0.628 16 A CB -1.304 17.740 19.000 0.074 0.000 0.814 16 A HN 0.695 nan 8.150 nan 0.000 0.444 17 G N -0.432 108.426 108.800 0.096 0.000 2.422 17 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 17 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 17 G C 1.493 176.454 174.900 0.102 0.000 1.146 17 G CA 0.900 46.054 45.100 0.090 0.000 0.769 17 G HN 0.389 nan 8.290 nan 0.000 0.547 18 L N 0.174 121.470 121.223 0.121 0.000 2.083 18 L HA 0.111 4.451 4.340 0.000 0.000 0.209 18 L C 2.610 179.551 176.870 0.119 0.000 1.083 18 L CA 1.385 56.299 54.840 0.123 0.000 0.752 18 L CB -0.357 41.807 42.059 0.175 0.000 0.899 18 L HN 0.243 nan 8.230 nan 0.000 0.433 19 L N -0.808 120.510 121.223 0.159 0.000 2.418 19 L HA 0.001 4.341 4.340 0.000 0.000 0.218 19 L C 2.739 179.739 176.870 0.217 0.000 1.125 19 L CA 0.504 55.455 54.840 0.185 0.000 0.835 19 L CB -0.588 41.584 42.059 0.188 0.000 0.953 19 L HN 0.205 nan 8.230 nan 0.000 0.454 20 A N 1.329 124.251 122.820 0.170 0.000 1.917 20 A HA -0.142 4.178 4.320 0.000 0.000 0.219 20 A C -0.115 177.548 177.584 0.133 0.000 1.182 20 A CA 1.692 53.831 52.037 0.171 0.000 0.633 20 A CB -1.701 17.389 19.000 0.150 0.000 0.819 20 A HN 0.282 nan 8.150 nan 0.000 0.448 21 P HA -0.033 nan 4.420 nan 0.000 0.226 21 P C 1.259 178.375 177.300 -0.306 0.000 1.153 21 P CA 0.734 63.640 63.100 -0.323 0.000 0.777 21 P CB -0.326 31.217 31.700 -0.261 0.000 0.794 22 C N -1.141 118.121 119.300 -0.064 0.000 2.413 22 C HA 0.092 4.552 4.460 0.000 0.000 0.276 22 C C 1.353 176.272 174.990 -0.118 0.000 1.248 22 C CA 0.641 59.628 59.018 -0.051 0.000 1.742 22 C CB -0.796 27.005 27.740 0.102 0.000 2.017 22 C HN 0.132 nan 8.230 nan 0.000 0.481 23 V N -1.009 118.859 119.914 -0.077 0.000 3.023 23 V HA 0.612 4.732 4.120 0.000 0.000 0.294 23 V C -0.833 175.249 176.094 -0.019 0.000 1.324 23 V CA -0.127 62.109 62.300 -0.107 0.000 0.979 23 V CB 1.671 33.334 31.823 -0.267 0.000 1.093 23 V HN 0.198 nan 8.190 nan 0.000 0.434 24 A N 7.137 129.927 122.820 -0.050 0.000 3.029 24 A HA 0.615 4.935 4.320 0.000 0.000 0.251 24 A C -0.269 177.276 177.584 -0.064 0.000 1.749 24 A CA 0.200 52.220 52.037 -0.027 0.000 1.386 24 A CB -0.943 18.016 19.000 -0.069 0.000 1.043 24 A HN 0.797 nan 8.150 nan 0.000 0.638 25 L N 0.635 121.850 121.223 -0.014 0.000 2.492 25 L HA 0.273 4.613 4.340 0.000 0.000 0.258 25 L C -1.976 174.992 176.870 0.163 0.000 1.028 25 L CA -1.551 53.290 54.840 0.002 0.000 0.900 25 L CB 2.277 44.245 42.059 -0.151 0.000 1.191 25 L HN 0.197 nan 8.230 nan 0.000 0.459 26 P HA -0.210 nan 4.420 nan 0.000 0.217 26 P C 1.523 178.928 177.300 0.175 0.000 1.148 26 P CA 1.291 64.477 63.100 0.143 0.000 0.828 26 P CB 0.383 32.135 31.700 0.086 0.000 0.783 27 A N -1.672 121.257 122.820 0.181 0.000 1.933 27 A HA -0.190 4.130 4.320 0.000 0.000 0.218 27 A C 2.170 179.916 177.584 0.270 0.000 1.175 27 A CA 1.345 53.497 52.037 0.192 0.000 0.628 27 A CB -1.838 17.271 19.000 0.181 0.000 0.814 27 A HN 0.258 nan 8.150 nan 0.000 0.444 28 W N 0.651 122.069 121.300 0.196 0.000 2.354 28 W HA -0.085 4.575 4.660 0.000 0.000 0.315 28 W C 2.264 178.887 176.519 0.174 0.000 1.206 28 W CA 2.283 59.776 57.345 0.245 0.000 1.290 28 W CB -0.650 29.050 29.460 0.399 0.000 1.152 28 W HN 0.241 nan 8.180 nan 0.000 0.489 29 G N -0.198 108.757 108.800 0.258 0.000 2.418 29 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 29 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 29 G C 1.424 176.320 174.900 -0.007 0.000 1.158 29 G CA 2.008 47.129 45.100 0.036 0.000 0.771 29 G HN 0.447 nan 8.290 nan 0.000 0.545 30 E N 0.418 120.652 120.200 0.056 0.000 2.118 30 E HA -0.146 4.204 4.350 0.000 0.000 0.195 30 E C 2.434 179.040 176.600 0.010 0.000 0.992 30 E CA 1.981 58.405 56.400 0.039 0.000 0.804 30 E CB -1.451 28.284 29.700 0.058 0.000 0.741 30 E HN 0.430 nan 8.360 nan 0.000 0.458 31 T N 0.893 115.442 114.554 -0.008 0.000 2.708 31 T HA -0.053 4.297 4.350 0.000 0.000 0.266 31 T C 2.160 176.844 174.700 -0.027 0.000 1.037 31 T CA 1.300 63.386 62.100 -0.024 0.000 1.146 31 T CB -0.301 68.550 68.868 -0.029 0.000 0.865 31 T HN 0.350 nan 8.240 nan 0.000 0.435 32 L N 0.731 121.890 121.223 -0.106 0.000 2.017 32 L HA -0.096 4.244 4.340 0.000 0.000 0.208 32 L C 2.720 179.726 176.870 0.227 0.000 1.073 32 L CA 0.990 55.857 54.840 0.045 0.000 0.745 32 L CB -0.743 41.166 42.059 -0.250 0.000 0.894 32 L HN 0.150 nan 8.230 nan 0.000 0.432 33 V N -0.085 119.892 119.914 0.105 0.000 2.343 33 V HA -0.279 3.841 4.120 0.000 0.000 0.247 33 V C 2.674 178.759 176.094 -0.014 0.000 1.051 33 V CA 2.070 64.401 62.300 0.053 0.000 1.036 33 V CB -0.599 31.233 31.823 0.015 0.000 0.654 33 V HN 0.650 nan 8.190 nan 0.000 0.451 34 S N -0.485 115.205 115.700 -0.016 0.000 2.481 34 S HA 0.002 4.472 4.470 0.000 0.000 0.231 34 S C 1.610 176.149 174.600 -0.102 0.000 0.996 34 S CA 1.028 59.197 58.200 -0.051 0.000 0.942 34 S CB -0.398 62.783 63.200 -0.031 0.000 0.768 34 S HN 0.546 nan 8.310 nan 0.000 0.520 35 L N 0.589 121.735 121.223 -0.129 0.000 2.628 35 L HA 0.314 4.654 4.340 0.000 0.000 0.229 35 L C 0.987 177.445 176.870 -0.686 0.000 1.137 35 L CA -0.324 54.331 54.840 -0.308 0.000 0.909 35 L CB -0.003 41.926 42.059 -0.216 0.000 1.137 35 L HN 0.097 nan 8.230 nan 0.000 0.470 36 R N 1.481 121.695 120.500 -0.478 0.000 2.694 36 R HA 0.177 4.517 4.340 0.000 0.000 0.268 36 R C -2.008 174.102 176.300 -0.316 0.000 1.061 36 R CA -1.343 54.491 56.100 -0.442 0.000 1.133 36 R CB -0.170 30.005 30.300 -0.209 0.000 1.020 36 R HN -0.077 nan 8.270 nan 0.000 0.475 37 P HA 0.141 nan 4.420 nan 0.000 0.282 37 P C -1.001 176.164 177.300 -0.225 0.000 1.249 37 P CA -0.163 62.846 63.100 -0.153 0.000 0.806 37 P CB 0.548 32.211 31.700 -0.062 0.000 0.984 38 F N 0.539 120.523 119.950 0.058 0.000 2.394 38 F HA 0.369 4.896 4.527 0.000 0.000 0.340 38 F C 1.804 177.636 175.800 0.053 0.000 1.105 38 F CA -0.334 57.703 58.000 0.063 0.000 1.124 38 F CB 0.954 40.011 39.000 0.095 0.000 1.145 38 F HN 0.398 nan 8.300 nan 0.000 0.505 39 A N 2.154 125.098 122.820 0.207 0.000 1.972 39 A HA 0.059 4.379 4.320 0.000 0.000 0.219 39 A C 0.759 178.424 177.584 0.135 0.000 1.169 39 A CA 1.607 53.722 52.037 0.129 0.000 0.635 39 A CB -0.473 18.587 19.000 0.099 0.000 0.810 39 A HN 0.736 nan 8.150 nan 0.000 0.446 40 S N -3.644 112.161 115.700 0.175 0.000 2.611 40 S HA 0.476 4.946 4.470 0.000 0.000 0.268 40 S C 0.185 174.855 174.600 0.116 0.000 1.156 40 S CA -0.074 58.205 58.200 0.132 0.000 0.817 40 S CB 0.962 64.232 63.200 0.117 0.000 1.122 40 S HN 0.298 nan 8.310 nan 0.000 0.466 41 R N 0.033 120.573 120.500 0.066 0.000 2.096 41 R HA -0.151 4.189 4.340 0.000 0.000 0.235 41 R C 2.108 178.404 176.300 -0.006 0.000 1.127 41 R CA 2.173 58.268 56.100 -0.008 0.000 0.968 41 R CB -0.863 29.429 30.300 -0.014 0.000 0.861 41 R HN 0.900 nan 8.270 nan 0.000 0.440 42 H N -0.123 118.930 119.070 -0.028 0.000 2.289 42 H HA -0.122 4.434 4.556 0.000 0.000 0.296 42 H C 1.777 177.094 175.328 -0.019 0.000 1.091 42 H CA 2.502 58.537 56.048 -0.023 0.000 1.274 42 H CB -0.178 29.582 29.762 -0.004 0.000 1.364 42 H HN 0.344 nan 8.280 nan 0.000 0.490 43 A N 0.467 123.372 122.820 0.142 0.000 1.933 43 A HA -0.113 4.207 4.320 0.000 0.000 0.218 43 A C 2.415 180.008 177.584 0.016 0.000 1.175 43 A CA 1.511 53.625 52.037 0.128 0.000 0.628 43 A CB -0.902 18.245 19.000 0.245 0.000 0.814 43 A HN 0.522 nan 8.150 nan 0.000 0.444 44 L N -0.126 120.993 121.223 -0.173 0.000 2.017 44 L HA -0.128 4.212 4.340 0.000 0.000 0.208 44 L C 2.261 178.867 176.870 -0.440 0.000 1.073 44 L CA 1.850 56.264 54.840 -0.710 0.000 0.745 44 L CB -0.529 41.034 42.059 -0.827 0.000 0.894 44 L HN 0.393 nan 8.230 nan 0.000 0.432 45 L N -0.901 120.149 121.223 -0.289 0.000 2.046 45 L HA -0.210 4.130 4.340 0.000 0.000 0.208 45 L C 2.694 179.455 176.870 -0.181 0.000 1.077 45 L CA 1.439 56.153 54.840 -0.211 0.000 0.747 45 L CB -0.703 41.247 42.059 -0.182 0.000 0.896 45 L HN 0.385 nan 8.230 nan 0.000 0.432 46 Q N 0.103 119.772 119.800 -0.219 0.000 2.061 46 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 46 Q C 2.116 178.066 176.000 -0.083 0.000 0.984 46 Q CA 2.535 58.237 55.803 -0.168 0.000 0.846 46 Q CB -0.444 28.176 28.738 -0.196 0.000 0.902 46 Q HN 0.368 nan 8.270 nan 0.000 0.421 47 T N 0.321 114.845 114.554 -0.049 0.000 2.720 47 T HA -0.160 4.190 4.350 0.000 0.000 0.268 47 T C 1.710 176.386 174.700 -0.040 0.000 1.037 47 T CA 1.412 63.518 62.100 0.010 0.000 1.144 47 T CB -0.616 68.358 68.868 0.175 0.000 0.864 47 T HN 0.470 nan 8.240 nan 0.000 0.444 48 A N 1.776 124.542 122.820 -0.090 0.000 1.933 48 A HA -0.117 4.203 4.320 0.000 0.000 0.218 48 A C 2.394 180.056 177.584 0.130 0.000 1.175 48 A CA 1.330 53.375 52.037 0.013 0.000 0.628 48 A CB -0.460 18.579 19.000 0.065 0.000 0.814 48 A HN 0.424 nan 8.150 nan 0.000 0.444 49 R N -0.366 120.133 120.500 -0.001 0.000 2.081 49 R HA -0.125 4.215 4.340 0.000 0.000 0.235 49 R C 2.087 178.329 176.300 -0.096 0.000 1.131 49 R CA 1.580 57.640 56.100 -0.067 0.000 0.960 49 R CB -0.355 29.895 30.300 -0.084 0.000 0.856 49 R HN 0.671 nan 8.270 nan 0.000 0.436 50 E N 0.533 120.696 120.200 -0.062 0.000 2.110 50 E HA -0.146 4.204 4.350 0.000 0.000 0.193 50 E C 1.862 178.423 176.600 -0.065 0.000 0.988 50 E CA 1.113 57.479 56.400 -0.058 0.000 0.804 50 E CB -0.048 29.636 29.700 -0.027 0.000 0.745 50 E HN 0.354 nan 8.360 nan 0.000 0.458 51 A N 1.257 124.059 122.820 -0.031 0.000 2.119 51 A HA -0.082 4.238 4.320 0.000 0.000 0.217 51 A C 2.058 179.592 177.584 -0.082 0.000 1.153 51 A CA 0.837 52.884 52.037 0.017 0.000 0.692 51 A CB -0.466 18.549 19.000 0.025 0.000 0.799 51 A HN 0.323 nan 8.150 nan 0.000 0.458 52 M N -3.017 116.338 119.600 -0.408 0.000 2.371 52 M HA 0.508 4.988 4.480 0.000 0.000 0.246 52 M C 1.622 177.398 176.300 -0.874 0.000 1.103 52 M CA 0.724 55.189 55.300 -1.393 0.000 1.010 52 M CB 0.085 31.512 32.600 -1.956 0.000 1.457 52 M HN 0.109 nan 8.290 nan 0.000 0.486 53 A N 1.890 124.477 122.820 -0.389 0.000 1.972 53 A HA -0.059 4.261 4.320 0.000 0.000 0.219 53 A C 1.681 179.206 177.584 -0.099 0.000 1.169 53 A CA 1.454 53.373 52.037 -0.196 0.000 0.635 53 A CB -0.560 18.372 19.000 -0.112 0.000 0.810 53 A HN 0.616 nan 8.150 nan 0.000 0.446 54 N N -1.050 117.613 118.700 -0.062 0.000 2.270 54 N HA 0.019 4.759 4.740 0.000 0.000 0.198 54 N C -0.770 174.860 175.510 0.200 0.000 1.117 54 N CA -0.186 52.900 53.050 0.061 0.000 0.845 54 N CB -0.024 38.506 38.487 0.072 0.000 0.980 54 N HN 0.470 nan 8.380 nan 0.000 0.486 55 W N 1.684 122.998 121.300 0.025 0.000 2.257 55 W HA 0.275 4.935 4.660 0.000 0.000 0.337 55 W C 1.201 177.721 176.519 0.003 0.000 1.321 55 W CA -0.631 56.721 57.345 0.012 0.000 1.267 55 W CB -0.048 29.406 29.460 -0.012 0.000 1.187 55 W HN -0.055 nan 8.180 nan 0.000 0.565 56 G N 0.774 109.695 108.800 0.202 0.000 3.251 56 G HA2 0.194 4.154 3.960 0.000 0.000 0.248 56 G HA3 0.194 4.154 3.960 0.000 0.000 0.248 56 G C 0.323 175.252 174.900 0.048 0.000 1.320 56 G CA -0.438 44.724 45.100 0.104 0.000 0.982 56 G HN 0.442 nan 8.290 nan 0.000 0.575 57 E N -0.649 119.570 120.200 0.031 0.000 2.153 57 E HA -0.151 4.199 4.350 0.000 0.000 0.194 57 E C 1.463 178.057 176.600 -0.009 0.000 0.988 57 E CA 1.339 57.747 56.400 0.013 0.000 0.811 57 E CB 0.077 29.790 29.700 0.022 0.000 0.746 57 E HN 0.404 nan 8.360 nan 0.000 0.466 58 D N 0.428 120.823 120.400 -0.008 0.000 2.117 58 D HA -0.150 4.490 4.640 0.000 0.000 0.197 58 D C 1.772 178.026 176.300 -0.077 0.000 0.987 58 D CA 1.012 54.997 54.000 -0.026 0.000 0.829 58 D CB -0.058 40.737 40.800 -0.009 0.000 0.961 58 D HN 0.186 nan 8.370 nan 0.000 0.460 59 E N 0.787 120.916 120.200 -0.119 0.000 2.072 59 E HA -0.059 4.291 4.350 0.000 0.000 0.191 59 E C 2.185 178.607 176.600 -0.298 0.000 0.985 59 E CA 0.049 56.275 56.400 -0.290 0.000 0.801 59 E CB -0.325 29.076 29.700 -0.497 0.000 0.750 59 E HN 0.199 nan 8.360 nan 0.000 0.452 60 L N 0.887 122.002 121.223 -0.181 0.000 1.990 60 L HA -0.272 4.068 4.340 0.000 0.000 0.213 60 L C 1.729 178.543 176.870 -0.093 0.000 1.072 60 L CA 1.464 56.227 54.840 -0.128 0.000 0.755 60 L CB -0.304 41.722 42.059 -0.054 0.000 0.889 60 L HN 0.238 nan 8.230 nan 0.000 0.432 61 N N 0.153 118.815 118.700 -0.062 0.000 2.069 61 N HA -0.176 4.564 4.740 0.000 0.000 0.191 61 N C 1.756 177.234 175.510 -0.053 0.000 1.031 61 N CA 1.623 54.652 53.050 -0.035 0.000 0.852 61 N CB -0.375 38.102 38.487 -0.017 0.000 1.018 61 N HN 0.423 nan 8.380 nan 0.000 0.423 62 A N 0.990 123.759 122.820 -0.086 0.000 1.902 62 A HA 0.050 4.370 4.320 0.000 0.000 0.217 62 A C 2.358 179.877 177.584 -0.109 0.000 1.181 62 A CA 1.901 53.882 52.037 -0.093 0.000 0.623 62 A CB -0.752 18.183 19.000 -0.108 0.000 0.818 62 A HN 0.330 nan 8.150 nan 0.000 0.443 63 A N -0.501 122.227 122.820 -0.152 0.000 1.969 63 A HA 0.051 4.371 4.320 0.000 0.000 0.218 63 A C 2.025 179.603 177.584 -0.011 0.000 1.169 63 A CA 1.213 53.170 52.037 -0.132 0.000 0.635 63 A CB -0.526 18.343 19.000 -0.218 0.000 0.810 63 A HN 0.459 nan 8.150 nan 0.000 0.445 64 L N 0.866 122.097 121.223 0.013 0.000 2.456 64 L HA -0.147 4.193 4.340 0.000 0.000 0.224 64 L C 2.758 179.640 176.870 0.021 0.000 1.148 64 L CA 1.089 55.969 54.840 0.066 0.000 0.825 64 L CB -0.317 41.763 42.059 0.036 0.000 0.937 64 L HN 0.642 nan 8.230 nan 0.000 0.450 65 S N -0.359 115.322 115.700 -0.032 0.000 2.419 65 S HA -0.113 4.357 4.470 0.000 0.000 0.233 65 S C 1.717 176.261 174.600 -0.092 0.000 1.016 65 S CA 0.821 58.989 58.200 -0.053 0.000 0.974 65 S CB -0.145 63.016 63.200 -0.064 0.000 0.786 65 S HN 0.354 nan 8.310 nan 0.000 0.492 66 A N 0.537 123.266 122.820 -0.152 0.000 2.430 66 A HA 0.333 4.653 4.320 0.000 0.000 0.243 66 A C 0.108 177.531 177.584 -0.269 0.000 1.254 66 A CA -0.442 51.454 52.037 -0.234 0.000 0.914 66 A CB -0.071 18.773 19.000 -0.261 0.000 0.998 66 A HN 0.570 nan 8.150 nan 0.000 0.515 67 H N 1.490 120.556 119.070 -0.007 0.000 2.551 67 H HA 0.350 4.906 4.556 -0.000 0.000 0.321 67 H C -2.453 172.867 175.328 -0.013 0.000 1.028 67 H CA -1.812 54.229 56.048 -0.011 0.000 1.215 67 H CB 1.171 30.904 29.762 -0.047 0.000 1.414 67 H HN 0.287 nan 8.280 nan 0.000 0.480 68 P HA 0.154 nan 4.420 nan 0.000 0.274 68 P C 0.128 177.463 177.300 0.059 0.000 1.246 68 P CA -0.539 62.599 63.100 0.064 0.000 0.795 68 P CB 1.535 33.265 31.700 0.050 0.000 1.006 69 R N 0.634 121.162 120.500 0.048 0.000 2.643 69 R HA 0.199 4.539 4.340 0.000 0.000 0.270 69 R C 0.505 176.831 176.300 0.043 0.000 1.061 69 R CA -0.626 55.503 56.100 0.049 0.000 1.107 69 R CB 0.036 30.369 30.300 0.054 0.000 0.999 69 R HN 0.417 nan 8.270 nan 0.000 0.460 70 I N 2.259 122.861 120.570 0.053 0.000 2.683 70 I HA -0.083 4.087 4.170 0.000 0.000 0.286 70 I C 1.613 177.755 176.117 0.043 0.000 1.175 70 I CA 1.333 62.663 61.300 0.051 0.000 1.429 70 I CB 0.071 38.126 38.000 0.092 0.000 1.371 70 I HN 1.049 nan 8.210 nan 0.000 0.569 71 G N 5.766 114.584 108.800 0.030 0.000 2.234 71 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 71 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 71 G C 0.315 175.227 174.900 0.021 0.000 0.997 71 G CA -0.331 44.783 45.100 0.023 0.000 0.623 71 G HN 0.625 nan 8.290 nan 0.000 0.514 72 E N 1.441 121.656 120.200 0.025 0.000 2.136 72 E HA 0.297 4.647 4.350 0.000 0.000 0.246 72 E C -0.129 176.485 176.600 0.023 0.000 1.017 72 E CA -0.350 56.064 56.400 0.023 0.000 0.883 72 E CB 0.446 30.162 29.700 0.026 0.000 1.199 72 E HN 0.323 nan 8.360 nan 0.000 0.447 73 K N 3.742 124.153 120.400 0.019 0.000 2.349 73 K HA 0.181 4.501 4.320 0.000 0.000 0.288 73 K C -2.001 174.610 176.600 0.018 0.000 1.058 73 K CA -1.531 54.767 56.287 0.019 0.000 0.953 73 K CB 0.387 32.896 32.500 0.015 0.000 0.997 73 K HN 0.239 nan 8.250 nan 0.000 0.477 74 P HA -0.003 nan 4.420 nan 0.000 0.272 74 P C 0.357 177.666 177.300 0.016 0.000 1.223 74 P CA -0.173 62.939 63.100 0.019 0.000 0.784 74 P CB 0.936 32.651 31.700 0.025 0.000 0.923 75 T N -2.719 111.843 114.554 0.013 0.000 3.014 75 T HA 0.210 4.560 4.350 0.000 0.000 0.250 75 T C 1.100 175.807 174.700 0.012 0.000 1.060 75 T CA 0.148 62.255 62.100 0.011 0.000 1.040 75 T CB -0.584 68.289 68.868 0.009 0.000 0.971 75 T HN 0.501 nan 8.240 nan 0.000 0.497 76 G N 1.481 110.289 108.800 0.014 0.000 2.554 76 G HA2 0.342 4.302 3.960 0.000 0.000 0.238 76 G HA3 0.342 4.302 3.960 0.000 0.000 0.238 76 G C 0.903 175.814 174.900 0.019 0.000 1.259 76 G CA 0.072 45.181 45.100 0.015 0.000 0.843 76 G HN 0.444 nan 8.290 nan 0.000 0.582 77 S N 0.121 115.831 115.700 0.017 0.000 2.548 77 S HA 0.095 4.565 4.470 0.000 0.000 0.215 77 S C 0.862 175.475 174.600 0.023 0.000 0.976 77 S CA -0.040 58.170 58.200 0.018 0.000 0.908 77 S CB 0.133 63.341 63.200 0.014 0.000 0.781 77 S HN 0.507 nan 8.310 nan 0.000 0.519 78 Q N 1.046 120.864 119.800 0.030 0.000 2.354 78 Q HA 0.547 4.887 4.340 0.000 0.000 0.244 78 Q C 1.565 177.597 176.000 0.052 0.000 0.969 78 Q CA 0.413 56.241 55.803 0.041 0.000 0.885 78 Q CB 0.834 29.600 28.738 0.047 0.000 1.241 78 Q HN 0.308 nan 8.270 nan 0.000 0.461 79 A N 2.563 125.413 122.820 0.049 0.000 1.894 79 A HA -0.331 3.989 4.320 0.000 0.000 0.220 79 A C 1.743 179.334 177.584 0.012 0.000 1.237 79 A CA 2.563 54.613 52.037 0.021 0.000 0.660 79 A CB -1.007 17.997 19.000 0.007 0.000 0.835 79 A HN 0.906 nan 8.150 nan 0.000 0.461 80 H N -0.993 118.069 119.070 -0.013 0.000 2.289 80 H HA -0.055 4.501 4.556 0.000 0.000 0.296 80 H C 2.477 177.792 175.328 -0.022 0.000 1.091 80 H CA 2.451 58.481 56.048 -0.029 0.000 1.274 80 H CB -0.170 29.564 29.762 -0.047 0.000 1.364 80 H HN 0.547 nan 8.280 nan 0.000 0.490 81 A N 0.235 123.130 122.820 0.124 0.000 1.929 81 A HA -0.009 4.311 4.320 0.000 0.000 0.216 81 A C 2.478 180.086 177.584 0.040 0.000 1.176 81 A CA 1.317 53.394 52.037 0.066 0.000 0.628 81 A CB -0.922 18.106 19.000 0.046 0.000 0.816 81 A HN 0.497 nan 8.150 nan 0.000 0.444 82 A N -0.264 122.575 122.820 0.032 0.000 1.930 82 A HA 0.009 4.329 4.320 0.000 0.000 0.217 82 A C 2.153 179.741 177.584 0.007 0.000 1.175 82 A CA 1.391 53.438 52.037 0.016 0.000 0.627 82 A CB -0.543 18.464 19.000 0.013 0.000 0.815 82 A HN 0.453 nan 8.150 nan 0.000 0.443 83 L N -0.594 120.627 121.223 -0.003 0.000 2.027 83 L HA -0.157 4.183 4.340 0.000 0.000 0.206 83 L C 2.895 179.766 176.870 0.002 0.000 1.074 83 L CA 1.509 56.340 54.840 -0.016 0.000 0.745 83 L CB -0.398 41.629 42.059 -0.053 0.000 0.898 83 L HN 0.319 nan 8.230 nan 0.000 0.433 84 S N -0.658 115.055 115.700 0.022 0.000 2.368 84 S HA -0.224 4.246 4.470 0.000 0.000 0.225 84 S C 2.039 176.654 174.600 0.024 0.000 1.030 84 S CA 1.325 59.549 58.200 0.039 0.000 0.999 84 S CB -0.289 62.950 63.200 0.065 0.000 0.844 84 S HN 0.311 nan 8.310 nan 0.000 0.459 85 R N 1.131 121.643 120.500 0.020 0.000 2.081 85 R HA -0.121 4.219 4.340 0.000 0.000 0.235 85 R C 2.525 178.829 176.300 0.008 0.000 1.131 85 R CA 1.613 57.721 56.100 0.014 0.000 0.960 85 R CB -0.271 30.037 30.300 0.014 0.000 0.856 85 R HN 0.461 nan 8.270 nan 0.000 0.436 86 Q N 0.271 120.074 119.800 0.004 0.000 2.119 86 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 86 Q C 1.508 177.505 176.000 -0.004 0.000 0.972 86 Q CA 1.828 57.630 55.803 -0.001 0.000 0.847 86 Q CB 0.129 28.864 28.738 -0.004 0.000 0.903 86 Q HN 0.475 nan 8.270 nan 0.000 0.433 87 E N -0.030 120.168 120.200 -0.004 0.000 2.204 87 E HA -0.153 4.197 4.350 0.000 0.000 0.194 87 E C 1.330 177.923 176.600 -0.010 0.000 0.989 87 E CA 0.804 57.197 56.400 -0.011 0.000 0.824 87 E CB 0.176 29.868 29.700 -0.014 0.000 0.756 87 E HN 0.414 nan 8.360 nan 0.000 0.477 88 Q N 0.066 119.865 119.800 -0.002 0.000 2.247 88 Q HA 0.047 4.387 4.340 0.000 0.000 0.205 88 Q C 1.592 177.593 176.000 0.002 0.000 0.896 88 Q CA 0.162 55.965 55.803 0.000 0.000 0.950 88 Q CB 0.565 29.307 28.738 0.007 0.000 1.054 88 Q HN 0.183 nan 8.270 nan 0.000 0.482 89 S N -1.075 114.624 115.700 -0.000 0.000 2.474 89 S HA -0.061 4.409 4.470 0.000 0.000 0.235 89 S C 1.715 176.315 174.600 -0.000 0.000 0.997 89 S CA 0.897 59.097 58.200 0.000 0.000 0.949 89 S CB 0.077 63.276 63.200 -0.001 0.000 0.766 89 S HN 0.108 nan 8.310 nan 0.000 0.517 90 S N 0.762 116.462 115.700 -0.001 0.000 2.558 90 S HA 0.262 4.732 4.470 0.000 0.000 0.217 90 S C 0.362 174.963 174.600 0.002 0.000 0.975 90 S CA -0.191 58.008 58.200 -0.001 0.000 0.912 90 S CB 0.034 63.233 63.200 -0.002 0.000 0.776 90 S HN 0.389 nan 8.310 nan 0.000 0.526 91 V N 3.467 123.383 119.914 0.003 0.000 2.455 91 V HA 0.144 4.264 4.120 0.000 0.000 0.273 91 V C 0.091 176.188 176.094 0.005 0.000 1.045 91 V CA -0.652 61.651 62.300 0.006 0.000 0.976 91 V CB 0.816 32.645 31.823 0.009 0.000 0.993 91 V HN 0.178 nan 8.190 nan 0.000 0.475 92 D N 3.797 124.199 120.400 0.004 0.000 2.374 92 D HA 0.128 4.768 4.640 0.000 0.000 0.240 92 D C 1.148 177.450 176.300 0.004 0.000 1.229 92 D CA 0.223 54.225 54.000 0.003 0.000 0.895 92 D CB 1.205 42.006 40.800 0.002 0.000 1.046 92 D HN 0.490 nan 8.370 nan 0.000 0.498 93 S N 2.769 118.472 115.700 0.004 0.000 2.481 93 S HA -0.099 4.371 4.470 0.000 0.000 0.231 93 S C 1.363 175.965 174.600 0.004 0.000 0.996 93 S CA 0.446 58.649 58.200 0.005 0.000 0.942 93 S CB 0.135 63.338 63.200 0.006 0.000 0.768 93 S HN 0.468 nan 8.310 nan 0.000 0.520 94 E N 1.578 121.779 120.200 0.003 0.000 2.371 94 E HA 0.107 4.457 4.350 0.000 0.000 0.194 94 E C 0.588 177.189 176.600 0.001 0.000 1.012 94 E CA 0.042 56.444 56.400 0.002 0.000 0.860 94 E CB -0.059 29.642 29.700 0.002 0.000 0.811 94 E HN 0.210 nan 8.360 nan 0.000 0.502 95 N N 1.748 120.449 118.700 0.001 0.000 2.402 95 N HA -0.046 4.694 4.740 0.000 0.000 0.252 95 N C 0.387 175.897 175.510 -0.000 0.000 1.118 95 N CA 0.222 53.272 53.050 0.000 0.000 0.945 95 N CB 0.540 39.027 38.487 -0.000 0.000 1.147 95 N HN 0.079 nan 8.380 nan 0.000 0.495 96 E N 2.825 123.024 120.200 -0.001 0.000 2.106 96 E HA -0.180 4.170 4.350 0.000 0.000 0.192 96 E C 1.422 178.021 176.600 -0.002 0.000 0.984 96 E CA 0.515 56.914 56.400 -0.001 0.000 0.806 96 E CB 0.217 29.917 29.700 -0.001 0.000 0.750 96 E HN 0.546 nan 8.360 nan 0.000 0.458 97 R N 1.498 121.996 120.500 -0.003 0.000 2.075 97 R HA -0.123 4.217 4.340 0.000 0.000 0.232 97 R C 2.397 178.693 176.300 -0.006 0.000 1.126 97 R CA 0.828 56.925 56.100 -0.005 0.000 0.963 97 R CB -0.595 29.702 30.300 -0.005 0.000 0.858 97 R HN 0.214 nan 8.270 nan 0.000 0.435 98 L N 1.091 122.311 121.223 -0.005 0.000 2.017 98 L HA -0.047 4.293 4.340 0.000 0.000 0.208 98 L C 2.395 179.262 176.870 -0.005 0.000 1.073 98 L CA 2.291 57.127 54.840 -0.006 0.000 0.745 98 L CB -0.899 41.158 42.059 -0.003 0.000 0.894 98 L HN 0.211 nan 8.230 nan 0.000 0.432 99 A N -1.077 121.742 122.820 -0.002 0.000 1.908 99 A HA -0.308 4.012 4.320 0.000 0.000 0.218 99 A C 2.324 179.907 177.584 -0.001 0.000 1.181 99 A CA 2.050 54.088 52.037 0.001 0.000 0.627 99 A CB -0.707 18.295 19.000 0.002 0.000 0.818 99 A HN 0.651 nan 8.150 nan 0.000 0.445 100 Q N -1.016 118.782 119.800 -0.003 0.000 2.083 100 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 100 Q C 2.256 178.250 176.000 -0.009 0.000 0.969 100 Q CA 1.349 57.149 55.803 -0.004 0.000 0.838 100 Q CB -0.328 28.407 28.738 -0.005 0.000 0.900 100 Q HN 0.651 nan 8.270 nan 0.000 0.436 101 A N 0.267 123.079 122.820 -0.013 0.000 1.933 101 A HA -0.161 4.159 4.320 0.000 0.000 0.218 101 A C 1.964 179.531 177.584 -0.029 0.000 1.175 101 A CA 1.068 53.092 52.037 -0.021 0.000 0.628 101 A CB -0.632 18.354 19.000 -0.023 0.000 0.814 101 A HN 0.404 nan 8.150 nan 0.000 0.444 102 L N -1.211 119.999 121.223 -0.022 0.000 2.056 102 L HA -0.168 4.172 4.340 0.000 0.000 0.207 102 L C 2.894 179.756 176.870 -0.014 0.000 1.078 102 L CA 1.333 56.159 54.840 -0.023 0.000 0.749 102 L CB -0.475 41.582 42.059 -0.004 0.000 0.901 102 L HN 0.355 nan 8.230 nan 0.000 0.433 103 R N 0.043 120.541 120.500 -0.003 0.000 2.083 103 R HA -0.184 4.156 4.340 0.000 0.000 0.237 103 R C 2.182 178.484 176.300 0.003 0.000 1.137 103 R CA 1.613 57.716 56.100 0.005 0.000 0.951 103 R CB -0.288 30.016 30.300 0.006 0.000 0.851 103 R HN 0.469 nan 8.270 nan 0.000 0.434 104 E N -0.511 119.685 120.200 -0.007 0.000 2.072 104 E HA -0.107 4.244 4.350 0.000 0.000 0.191 104 E C 2.114 178.706 176.600 -0.014 0.000 0.985 104 E CA 1.006 57.401 56.400 -0.008 0.000 0.801 104 E CB -0.189 29.503 29.700 -0.013 0.000 0.750 104 E HN 0.467 nan 8.360 nan 0.000 0.452 105 G N 1.711 110.488 108.800 -0.038 0.000 2.446 105 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 105 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 105 G C 1.475 176.347 174.900 -0.048 0.000 1.168 105 G CA 0.779 45.835 45.100 -0.074 0.000 0.771 105 G HN 0.109 nan 8.290 nan 0.000 0.551 106 N N 1.290 119.976 118.700 -0.025 0.000 2.043 106 N HA -0.126 4.614 4.740 0.000 0.000 0.193 106 N C 2.593 178.170 175.510 0.112 0.000 1.037 106 N CA 1.485 54.566 53.050 0.050 0.000 0.851 106 N CB -0.631 37.889 38.487 0.055 0.000 1.027 106 N HN 0.298 nan 8.380 nan 0.000 0.422 107 A N 1.306 124.166 122.820 0.066 0.000 1.908 107 A HA -0.174 4.146 4.320 0.000 0.000 0.218 107 A C 2.304 179.925 177.584 0.062 0.000 1.181 107 A CA 1.530 53.603 52.037 0.061 0.000 0.627 107 A CB -0.555 18.464 19.000 0.031 0.000 0.818 107 A HN 0.278 nan 8.150 nan 0.000 0.445 108 R N -2.229 118.300 120.500 0.049 0.000 2.075 108 R HA -0.171 4.169 4.340 0.000 0.000 0.232 108 R C 2.099 178.436 176.300 0.062 0.000 1.126 108 R CA 1.807 57.924 56.100 0.028 0.000 0.963 108 R CB -0.482 29.821 30.300 0.006 0.000 0.858 108 R HN 0.629 nan 8.270 nan 0.000 0.435 109 Y N 1.495 121.809 120.300 0.024 0.000 2.145 109 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 109 Y C 1.832 177.847 175.900 0.193 0.000 1.145 109 Y CA 2.149 60.342 58.100 0.156 0.000 1.148 109 Y CB -0.019 38.530 38.460 0.148 0.000 0.981 109 Y HN 0.169 nan 8.280 nan 0.000 0.507 110 E N -0.245 120.143 120.200 0.313 0.000 2.110 110 E HA -0.192 4.158 4.350 0.000 0.000 0.193 110 E C 2.291 178.925 176.600 0.056 0.000 0.988 110 E CA 0.936 57.465 56.400 0.214 0.000 0.804 110 E CB -0.299 29.515 29.700 0.189 0.000 0.745 110 E HN 0.577 nan 8.360 nan 0.000 0.458 111 A N 1.107 123.931 122.820 0.006 0.000 1.969 111 A HA -0.162 4.158 4.320 0.000 0.000 0.218 111 A C 2.072 179.568 177.584 -0.146 0.000 1.169 111 A CA 1.505 53.511 52.037 -0.052 0.000 0.635 111 A CB -0.257 18.715 19.000 -0.047 0.000 0.810 111 A HN 0.035 nan 8.150 nan 0.000 0.445 112 R N -1.739 118.604 120.500 -0.262 0.000 2.062 112 R HA 0.079 4.419 4.340 0.000 0.000 0.226 112 R C 1.142 177.028 176.300 -0.689 0.000 1.125 112 R CA 1.742 57.506 56.100 -0.559 0.000 0.966 112 R CB -0.326 29.477 30.300 -0.829 0.000 0.861 112 R HN 0.432 nan 8.270 nan 0.000 0.433 113 F N -1.616 118.169 119.950 -0.275 0.000 2.694 113 F HA 0.410 4.937 4.527 -0.000 0.000 0.292 113 F C 1.486 177.221 175.800 -0.108 0.000 1.121 113 F CA 0.437 58.288 58.000 -0.248 0.000 1.352 113 F CB 0.916 39.622 39.000 -0.490 0.000 1.107 113 F HN 0.287 nan 8.300 nan 0.000 0.597 114 G N 1.278 110.124 108.800 0.077 0.000 2.157 114 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 114 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 114 G C 0.336 175.312 174.900 0.128 0.000 0.979 114 G CA 0.208 45.357 45.100 0.082 0.000 0.650 114 G HN 0.550 nan 8.290 nan 0.000 0.529 115 R N -1.095 119.531 120.500 0.211 0.000 2.836 115 R HA 0.762 5.102 4.340 0.000 0.000 0.269 115 R C -0.370 176.149 176.300 0.365 0.000 1.010 115 R CA -0.802 55.438 56.100 0.233 0.000 0.930 115 R CB 1.301 31.720 30.300 0.197 0.000 1.218 115 R HN 0.213 nan 8.270 nan 0.000 0.473 116 V N 1.933 121.988 119.914 0.235 0.000 2.740 116 V HA 0.033 4.153 4.120 0.000 0.000 0.303 116 V C 0.155 176.308 176.094 0.098 0.000 1.054 116 V CA 0.016 62.428 62.300 0.187 0.000 1.106 116 V CB 0.081 31.959 31.823 0.092 0.000 0.957 116 V HN 0.594 nan 8.190 nan 0.000 0.486 117 F N 6.095 125.868 119.950 -0.295 0.000 2.533 117 F HA 0.365 4.892 4.527 -0.000 0.000 0.378 117 F C -0.219 175.336 175.800 -0.407 0.000 1.070 117 F CA -0.413 57.099 58.000 -0.814 0.000 1.172 117 F CB 0.356 38.855 39.000 -0.836 0.000 1.085 117 F HN 0.355 nan 8.300 nan 0.000 0.552 118 L N 8.885 129.562 121.223 -0.910 0.000 2.296 118 L HA 0.650 4.990 4.340 0.000 0.000 0.286 118 L C -1.258 175.058 176.870 -0.923 0.000 1.023 118 L CA -0.450 53.953 54.840 -0.728 0.000 0.812 118 L CB 1.147 42.945 42.059 -0.434 0.000 1.223 118 L HN 0.702 nan 8.230 nan 0.000 0.421 119 I N 3.966 124.101 120.570 -0.725 0.000 2.752 119 I HA 0.410 4.580 4.170 0.000 0.000 0.295 119 I C -0.739 175.190 176.117 -0.314 0.000 1.219 119 I CA -0.893 60.093 61.300 -0.522 0.000 1.030 119 I CB 1.542 39.236 38.000 -0.512 0.000 1.259 119 I HN 0.606 nan 8.210 nan 0.000 0.423 120 R N 5.607 125.974 120.500 -0.221 0.000 2.402 120 R HA 0.224 4.564 4.340 0.000 0.000 0.331 120 R C 0.226 176.459 176.300 -0.111 0.000 1.040 120 R CA 0.764 56.772 56.100 -0.154 0.000 0.980 120 R CB 0.907 31.138 30.300 -0.115 0.000 0.967 120 R HN 0.841 nan 8.270 nan 0.000 0.440 121 A N 4.832 127.592 122.820 -0.100 0.000 2.072 121 A HA -0.038 4.282 4.320 0.000 0.000 0.216 121 A C 0.915 178.476 177.584 -0.039 0.000 1.156 121 A CA 0.265 52.266 52.037 -0.061 0.000 0.701 121 A CB -0.020 18.949 19.000 -0.051 0.000 0.816 121 A HN 0.608 nan 8.150 nan 0.000 0.458 122 K N 0.554 120.928 120.400 -0.042 0.000 2.430 122 K HA 0.289 4.609 4.320 0.000 0.000 0.280 122 K C 1.066 177.651 176.600 -0.025 0.000 1.063 122 K CA 1.010 57.278 56.287 -0.030 0.000 1.071 122 K CB -0.619 31.862 32.500 -0.033 0.000 0.899 122 K HN 0.887 nan 8.250 nan 0.000 0.473 123 G N 3.754 112.544 108.800 -0.017 0.000 2.179 123 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 123 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 123 G C -0.176 174.718 174.900 -0.010 0.000 0.977 123 G CA 0.270 45.362 45.100 -0.013 0.000 0.641 123 G HN 0.593 nan 8.290 nan 0.000 0.533 124 R N 0.944 121.437 120.500 -0.010 0.000 2.393 124 R HA 0.556 4.896 4.340 0.000 0.000 0.310 124 R C 0.850 177.150 176.300 0.001 0.000 0.968 124 R CA 0.212 56.309 56.100 -0.004 0.000 0.867 124 R CB 1.478 31.775 30.300 -0.004 0.000 1.124 124 R HN 0.449 nan 8.270 nan 0.000 0.450 125 S N 0.992 116.694 115.700 0.003 0.000 2.608 125 S HA 0.113 4.583 4.470 0.000 0.000 0.261 125 S C 1.434 176.040 174.600 0.009 0.000 1.314 125 S CA -0.231 57.971 58.200 0.004 0.000 0.992 125 S CB 1.357 64.558 63.200 0.003 0.000 0.935 125 S HN 0.736 nan 8.310 nan 0.000 0.564 126 G N 0.518 109.323 108.800 0.008 0.000 2.432 126 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 126 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 126 G C 1.257 176.161 174.900 0.006 0.000 1.135 126 G CA 0.489 45.595 45.100 0.010 0.000 0.767 126 G HN 0.762 nan 8.290 nan 0.000 0.550 127 E N 0.560 120.762 120.200 0.003 0.000 2.072 127 E HA -0.103 4.247 4.350 0.000 0.000 0.191 127 E C 2.178 178.780 176.600 0.003 0.000 0.985 127 E CA 0.931 57.331 56.400 -0.001 0.000 0.801 127 E CB -0.401 29.298 29.700 -0.002 0.000 0.750 127 E HN 0.690 nan 8.360 nan 0.000 0.452 128 E N 0.828 121.033 120.200 0.009 0.000 2.077 128 E HA -0.159 4.191 4.350 0.000 0.000 0.193 128 E C 2.238 178.856 176.600 0.029 0.000 0.989 128 E CA 0.806 57.215 56.400 0.015 0.000 0.800 128 E CB -0.081 29.627 29.700 0.013 0.000 0.746 128 E HN 0.183 nan 8.360 nan 0.000 0.452 129 I N 0.567 121.162 120.570 0.042 0.000 2.226 129 I HA -0.267 3.903 4.170 0.000 0.000 0.245 129 I C 2.468 178.612 176.117 0.046 0.000 1.100 129 I CA 0.477 61.832 61.300 0.092 0.000 1.374 129 I CB -0.191 37.874 38.000 0.107 0.000 1.057 129 I HN 0.224 nan 8.210 nan 0.000 0.413 130 L N 0.517 121.735 121.223 -0.009 0.000 2.042 130 L HA -0.263 4.077 4.340 0.000 0.000 0.210 130 L C 2.519 179.352 176.870 -0.062 0.000 1.076 130 L CA 1.934 56.736 54.840 -0.062 0.000 0.749 130 L CB -0.618 41.416 42.059 -0.042 0.000 0.893 130 L HN 0.248 nan 8.230 nan 0.000 0.432 131 Q N -1.598 118.187 119.800 -0.024 0.000 2.119 131 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 131 Q C 2.273 178.267 176.000 -0.010 0.000 0.972 131 Q CA 1.418 57.210 55.803 -0.018 0.000 0.847 131 Q CB -0.299 28.437 28.738 -0.004 0.000 0.903 131 Q HN 0.623 nan 8.270 nan 0.000 0.433 132 A N 0.748 123.582 122.820 0.023 0.000 1.898 132 A HA -0.154 4.166 4.320 0.000 0.000 0.216 132 A C 2.017 179.628 177.584 0.045 0.000 1.181 132 A CA 0.897 52.978 52.037 0.073 0.000 0.620 132 A CB -0.669 18.427 19.000 0.161 0.000 0.819 132 A HN 0.372 nan 8.150 nan 0.000 0.442 133 L N -0.504 120.651 121.223 -0.114 0.000 2.017 133 L HA -0.179 4.161 4.340 0.000 0.000 0.208 133 L C 2.729 179.488 176.870 -0.186 0.000 1.073 133 L CA 2.049 56.617 54.840 -0.452 0.000 0.745 133 L CB -0.458 41.140 42.059 -0.767 0.000 0.894 133 L HN 0.419 nan 8.230 nan 0.000 0.432 134 T N -1.102 113.380 114.554 -0.120 0.000 2.746 134 T HA -0.254 4.096 4.350 0.000 0.000 0.267 134 T C 1.899 176.568 174.700 -0.053 0.000 1.039 134 T CA 1.507 63.567 62.100 -0.067 0.000 1.142 134 T CB -0.242 68.596 68.868 -0.052 0.000 0.866 134 T HN 0.323 nan 8.240 nan 0.000 0.444 135 R N 0.955 121.420 120.500 -0.059 0.000 2.075 135 R HA 0.019 4.359 4.340 0.000 0.000 0.232 135 R C 2.398 178.563 176.300 -0.224 0.000 1.126 135 R CA 1.193 57.241 56.100 -0.087 0.000 0.963 135 R CB -0.030 30.238 30.300 -0.052 0.000 0.858 135 R HN 0.274 nan 8.270 nan 0.000 0.435 136 R N 0.117 120.494 120.500 -0.204 0.000 2.236 136 R HA 0.048 4.388 4.340 0.000 0.000 0.208 136 R C 2.117 178.415 176.300 -0.004 0.000 1.036 136 R CA 0.472 56.367 56.100 -0.341 0.000 1.001 136 R CB -0.030 30.298 30.300 0.046 0.000 0.896 136 R HN 0.259 nan 8.270 nan 0.000 0.464 137 L N 0.721 122.009 121.223 0.107 0.000 2.362 137 L HA -0.148 4.192 4.340 0.000 0.000 0.219 137 L C 1.748 178.702 176.870 0.140 0.000 1.134 137 L CA 0.863 55.829 54.840 0.211 0.000 0.807 137 L CB -0.091 42.019 42.059 0.086 0.000 0.927 137 L HN 0.175 nan 8.230 nan 0.000 0.447 138 Q N -1.397 118.439 119.800 0.059 0.000 2.425 138 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 138 Q C 0.239 176.358 176.000 0.200 0.000 0.933 138 Q CA 0.319 56.169 55.803 0.079 0.000 0.939 138 Q CB -0.077 28.683 28.738 0.038 0.000 1.044 138 Q HN 0.574 nan 8.270 nan 0.000 0.513 139 H N 0.947 120.152 119.070 0.225 0.000 2.690 139 H HA 0.099 4.655 4.556 0.000 0.000 0.365 139 H C 0.732 176.211 175.328 0.251 0.000 1.142 139 H CA -0.038 56.133 56.048 0.206 0.000 1.417 139 H CB 0.927 30.784 29.762 0.158 0.000 1.446 139 H HN 0.055 nan 8.280 nan 0.000 0.599 140 T N -0.651 114.068 114.554 0.275 0.000 2.813 140 T HA 0.188 4.538 4.350 0.000 0.000 0.297 140 T C 1.510 176.370 174.700 0.268 0.000 1.036 140 T CA -0.390 61.831 62.100 0.202 0.000 1.044 140 T CB 1.122 70.047 68.868 0.095 0.000 0.993 140 T HN 0.701 nan 8.240 nan 0.000 0.535 141 A N 1.089 124.053 122.820 0.239 0.000 1.908 141 A HA -0.106 4.214 4.320 0.000 0.000 0.218 141 A C 2.057 179.707 177.584 0.111 0.000 1.181 141 A CA 1.780 53.967 52.037 0.250 0.000 0.627 141 A CB -0.964 18.140 19.000 0.172 0.000 0.818 141 A HN 0.908 nan 8.150 nan 0.000 0.445 142 D N -0.464 119.973 120.400 0.062 0.000 2.117 142 D HA -0.095 4.545 4.640 0.000 0.000 0.198 142 D C 1.923 178.204 176.300 -0.033 0.000 0.982 142 D CA 1.307 55.316 54.000 0.015 0.000 0.828 142 D CB -0.429 40.377 40.800 0.011 0.000 0.967 142 D HN 0.643 nan 8.370 nan 0.000 0.464 143 E N 0.319 120.478 120.200 -0.068 0.000 2.085 143 E HA -0.205 4.145 4.350 0.000 0.000 0.194 143 E C 1.867 178.322 176.600 -0.241 0.000 0.994 143 E CA 0.964 57.232 56.400 -0.220 0.000 0.801 143 E CB 0.098 29.573 29.700 -0.374 0.000 0.743 143 E HN 0.082 nan 8.360 nan 0.000 0.453 144 E N 0.538 120.670 120.200 -0.113 0.000 2.107 144 E HA -0.107 4.243 4.350 0.000 0.000 0.191 144 E C 1.982 178.525 176.600 -0.096 0.000 0.982 144 E CA 0.578 56.921 56.400 -0.095 0.000 0.809 144 E CB -0.126 29.287 29.700 -0.479 0.000 0.756 144 E HN 0.013 nan 8.360 nan 0.000 0.459 145 V N 0.975 120.849 119.914 -0.067 0.000 2.332 145 V HA -0.311 3.809 4.120 0.000 0.000 0.248 145 V C 2.379 178.460 176.094 -0.022 0.000 1.055 145 V CA 1.970 64.254 62.300 -0.028 0.000 1.038 145 V CB -1.017 30.808 31.823 0.002 0.000 0.651 145 V HN 0.446 nan 8.190 nan 0.000 0.450 146 A N -0.521 122.279 122.820 -0.033 0.000 1.883 146 A HA -0.301 4.019 4.320 0.000 0.000 0.217 146 A C 2.286 179.854 177.584 -0.028 0.000 1.186 146 A CA 2.183 54.203 52.037 -0.028 0.000 0.624 146 A CB -0.549 18.422 19.000 -0.048 0.000 0.822 146 A HN 0.645 nan 8.150 nan 0.000 0.444 147 E N -0.324 119.856 120.200 -0.034 0.000 2.072 147 E HA -0.065 4.285 4.350 0.000 0.000 0.191 147 E C 2.118 178.696 176.600 -0.037 0.000 0.985 147 E CA 0.969 57.364 56.400 -0.010 0.000 0.801 147 E CB -0.274 29.466 29.700 0.067 0.000 0.750 147 E HN 0.519 nan 8.360 nan 0.000 0.452 148 A N 0.968 123.758 122.820 -0.050 0.000 1.940 148 A HA -0.164 4.156 4.320 0.000 0.000 0.219 148 A C 2.180 179.719 177.584 -0.074 0.000 1.176 148 A CA 1.156 53.134 52.037 -0.098 0.000 0.631 148 A CB -0.641 18.313 19.000 -0.077 0.000 0.814 148 A HN 0.329 nan 8.150 nan 0.000 0.446 149 L N -0.980 120.231 121.223 -0.020 0.000 2.056 149 L HA -0.170 4.170 4.340 0.000 0.000 0.207 149 L C 3.102 179.997 176.870 0.042 0.000 1.078 149 L CA 0.966 55.832 54.840 0.042 0.000 0.749 149 L CB -0.491 41.618 42.059 0.083 0.000 0.901 149 L HN 0.443 nan 8.230 nan 0.000 0.433 150 A N -0.791 122.029 122.820 -0.001 0.000 1.933 150 A HA -0.217 4.103 4.320 0.000 0.000 0.218 150 A C 2.242 179.801 177.584 -0.042 0.000 1.175 150 A CA 1.302 53.328 52.037 -0.020 0.000 0.628 150 A CB -0.327 18.657 19.000 -0.025 0.000 0.814 150 A HN 0.390 nan 8.150 nan 0.000 0.444 151 Q N -0.976 118.781 119.800 -0.072 0.000 2.079 151 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 151 Q C 2.116 178.043 176.000 -0.122 0.000 0.974 151 Q CA 1.278 57.010 55.803 -0.119 0.000 0.840 151 Q CB -0.631 27.993 28.738 -0.190 0.000 0.898 151 Q HN 0.594 nan 8.270 nan 0.000 0.430 152 L N 1.285 122.451 121.223 -0.095 0.000 2.042 152 L HA -0.183 4.157 4.340 0.000 0.000 0.210 152 L C 2.316 179.215 176.870 0.047 0.000 1.076 152 L CA 1.737 56.543 54.840 -0.056 0.000 0.749 152 L CB -0.323 41.727 42.059 -0.016 0.000 0.893 152 L HN 0.047 nan 8.230 nan 0.000 0.432 153 R N -0.521 120.026 120.500 0.078 0.000 2.091 153 R HA -0.169 4.171 4.340 0.000 0.000 0.238 153 R C 2.197 178.459 176.300 -0.062 0.000 1.136 153 R CA 1.772 57.870 56.100 -0.004 0.000 0.959 153 R CB -0.413 29.841 30.300 -0.077 0.000 0.856 153 R HN 0.548 nan 8.270 nan 0.000 0.437 154 E N 0.585 120.748 120.200 -0.062 0.000 2.051 154 E HA -0.184 4.166 4.350 0.000 0.000 0.192 154 E C 2.089 178.646 176.600 -0.072 0.000 0.991 154 E CA 1.200 57.559 56.400 -0.068 0.000 0.799 154 E CB -0.130 29.529 29.700 -0.070 0.000 0.748 154 E HN 0.300 nan 8.360 nan 0.000 0.449 155 I N 0.981 121.500 120.570 -0.085 0.000 2.163 155 I HA -0.302 3.868 4.170 0.000 0.000 0.243 155 I C 2.478 178.555 176.117 -0.066 0.000 1.085 155 I CA 1.359 62.610 61.300 -0.082 0.000 1.347 155 I CB -0.502 37.425 38.000 -0.123 0.000 1.044 155 I HN 0.127 nan 8.210 nan 0.000 0.408 156 T N 0.633 115.137 114.554 -0.083 0.000 2.708 156 T HA -0.153 4.197 4.350 0.000 0.000 0.266 156 T C 1.938 176.572 174.700 -0.111 0.000 1.037 156 T CA 1.245 63.252 62.100 -0.153 0.000 1.146 156 T CB -0.123 68.578 68.868 -0.278 0.000 0.865 156 T HN 0.144 nan 8.240 nan 0.000 0.435 157 M N 0.821 120.374 119.600 -0.079 0.000 2.086 157 M HA 0.087 4.567 4.480 0.000 0.000 0.261 157 M C 2.353 178.634 176.300 -0.031 0.000 1.067 157 M CA 1.278 56.558 55.300 -0.032 0.000 1.116 157 M CB -1.434 31.138 32.600 -0.047 0.000 1.348 157 M HN 0.244 nan 8.290 nan 0.000 0.407 158 L N -0.744 120.454 121.223 -0.042 0.000 2.042 158 L HA -0.240 4.101 4.340 0.000 0.000 0.210 158 L C 2.700 179.549 176.870 -0.034 0.000 1.076 158 L CA 1.264 56.081 54.840 -0.039 0.000 0.749 158 L CB -0.561 41.473 42.059 -0.042 0.000 0.893 158 L HN 0.311 nan 8.230 nan 0.000 0.432 159 R N -0.500 119.979 120.500 -0.035 0.000 2.075 159 R HA -0.171 4.170 4.340 0.000 0.000 0.232 159 R C 2.222 178.512 176.300 -0.016 0.000 1.126 159 R CA 1.217 57.298 56.100 -0.032 0.000 0.963 159 R CB -0.524 29.749 30.300 -0.045 0.000 0.858 159 R HN 0.184 nan 8.270 nan 0.000 0.435 160 L N 1.764 122.995 121.223 0.014 0.000 2.017 160 L HA -0.161 4.179 4.340 0.000 0.000 0.208 160 L C 1.723 178.561 176.870 -0.054 0.000 1.073 160 L CA 1.854 56.706 54.840 0.021 0.000 0.745 160 L CB -0.352 41.781 42.059 0.125 0.000 0.894 160 L HN 0.106 nan 8.230 nan 0.000 0.432 161 E N -0.732 119.440 120.200 -0.047 0.000 2.153 161 E HA -0.157 4.193 4.350 0.000 0.000 0.194 161 E C 1.986 178.554 176.600 -0.054 0.000 0.988 161 E CA 0.952 57.317 56.400 -0.059 0.000 0.811 161 E CB -0.449 29.223 29.700 -0.047 0.000 0.746 161 E HN 0.686 nan 8.360 nan 0.000 0.466 162 G N 0.154 108.927 108.800 -0.044 0.000 2.572 162 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 162 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 162 G C 1.415 176.291 174.900 -0.040 0.000 1.133 162 G CA 0.577 45.654 45.100 -0.037 0.000 0.791 162 G HN 0.302 nan 8.290 nan 0.000 0.538 163 A N -0.116 122.672 122.820 -0.054 0.000 1.956 163 A HA 0.527 4.847 4.320 0.000 0.000 0.212 163 A C 0.801 178.334 177.584 -0.084 0.000 1.188 163 A CA 0.323 52.325 52.037 -0.058 0.000 0.675 163 A CB 0.214 19.179 19.000 -0.057 0.000 0.845 163 A HN 0.251 nan 8.150 nan 0.000 0.455 164 I N -0.117 120.373 120.570 -0.134 0.000 2.418 164 I HA 0.518 4.688 4.170 0.000 0.000 0.287 164 I C 0.576 176.628 176.117 -0.108 0.000 1.008 164 I CA -0.599 60.604 61.300 -0.162 0.000 1.104 164 I CB 1.929 39.711 38.000 -0.363 0.000 1.264 164 I HN 0.197 nan 8.210 nan 0.000 0.438 165 G N 4.582 113.347 108.800 -0.057 0.000 2.613 165 G HA2 0.454 4.414 3.960 0.000 0.000 0.303 165 G HA3 0.454 4.414 3.960 0.000 0.000 0.303 165 G C -0.168 174.720 174.900 -0.019 0.000 1.312 165 G CA -0.434 44.645 45.100 -0.034 0.000 1.036 165 G HN 0.485 nan 8.290 nan 0.000 0.513 166 E N 0.000 120.197 120.200 -0.005 0.000 2.725 166 E HA 0.000 4.350 4.350 0.000 0.000 0.291 166 E CA 0.000 56.406 56.400 0.010 0.000 0.976 166 E CB 0.000 29.707 29.700 0.011 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440