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 3fhv_1_B DATA FIRST_RESID 32 DATA SEQUENCE AGTELTNYQT LATNTIGMMK GVDGYAFTSG AKMTDTLIQA GAAKGMTVSG DATA SEQUENCE DPASGSATLW NSWGGQIVVA PDTAGGTGFN NGFTITTNKV PQSAcVSIST DATA SEQUENCE GMSRSGGTSG IKINGNNHTD AKVTAEIASS EcTADNGRTG TNTLVFNYNG 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.600 177.584 0.026 0.000 1.274 32 A CA 0.000 52.051 52.037 0.024 0.000 0.836 32 A CB 0.000 19.012 19.000 0.021 0.000 0.831 33 G N -0.251 108.572 108.800 0.039 0.000 2.606 33 G HA2 0.408 4.368 3.960 -0.000 0.000 0.252 33 G HA3 0.408 4.368 3.960 -0.000 0.000 0.252 33 G C 0.915 175.834 174.900 0.031 0.000 1.206 33 G CA 0.811 45.935 45.100 0.040 0.000 0.861 33 G HN 0.180 nan 8.290 nan 0.000 0.561 34 T N 0.502 115.064 114.554 0.014 0.000 2.635 34 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 34 T C 2.157 176.838 174.700 -0.031 0.000 1.040 34 T CA 2.113 64.203 62.100 -0.017 0.000 1.156 34 T CB -0.290 68.556 68.868 -0.037 0.000 0.863 34 T HN 0.712 nan 8.240 nan 0.000 0.430 35 E N 0.652 120.849 120.200 -0.004 0.000 2.049 35 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 35 E C 2.231 178.888 176.600 0.095 0.000 1.007 35 E CA 1.089 57.490 56.400 0.001 0.000 0.809 35 E CB -0.371 29.430 29.700 0.168 0.000 0.749 35 E HN 0.227 nan 8.360 nan 0.000 0.450 36 L N 1.223 122.553 121.223 0.177 0.000 2.046 36 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 36 L C 2.246 179.189 176.870 0.121 0.000 1.077 36 L CA 1.982 56.948 54.840 0.211 0.000 0.747 36 L CB -0.710 41.428 42.059 0.131 0.000 0.896 36 L HN 0.037 nan 8.230 nan 0.000 0.432 37 T N -0.315 114.269 114.554 0.049 0.000 2.788 37 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 37 T C 1.698 176.389 174.700 -0.015 0.000 1.044 37 T CA 1.810 63.919 62.100 0.015 0.000 1.139 37 T CB -0.559 68.308 68.868 -0.002 0.000 0.867 37 T HN 0.518 nan 8.240 nan 0.000 0.454 38 N N -0.073 118.580 118.700 -0.078 0.000 2.069 38 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 38 N C 1.623 177.051 175.510 -0.136 0.000 1.031 38 N CA 1.293 54.242 53.050 -0.168 0.000 0.852 38 N CB -0.231 38.059 38.487 -0.330 0.000 1.018 38 N HN 0.380 nan 8.380 nan 0.000 0.423 39 Y N 1.460 121.777 120.300 0.027 0.000 2.242 39 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 39 Y C 2.441 178.337 175.900 -0.007 0.000 1.137 39 Y CA 0.965 59.086 58.100 0.036 0.000 1.181 39 Y CB -0.345 38.104 38.460 -0.019 0.000 0.989 39 Y HN 0.124 nan 8.280 nan 0.000 0.527 40 Q N -0.746 119.123 119.800 0.115 0.000 2.083 40 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 40 Q C 2.294 178.305 176.000 0.018 0.000 0.969 40 Q CA 2.046 57.883 55.803 0.056 0.000 0.838 40 Q CB -0.375 28.386 28.738 0.037 0.000 0.900 40 Q HN 0.609 nan 8.270 nan 0.000 0.436 41 T N -0.517 114.039 114.554 0.004 0.000 2.821 41 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 41 T C 1.938 176.618 174.700 -0.033 0.000 1.046 41 T CA 0.556 62.644 62.100 -0.020 0.000 1.139 41 T CB -0.360 68.490 68.868 -0.029 0.000 0.871 41 T HN 0.112 nan 8.240 nan 0.000 0.454 42 L N 0.943 122.155 121.223 -0.018 0.000 2.042 42 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 42 L C 3.320 180.157 176.870 -0.055 0.000 1.076 42 L CA 1.454 56.279 54.840 -0.026 0.000 0.749 42 L CB -0.771 41.309 42.059 0.035 0.000 0.893 42 L HN 0.421 nan 8.230 nan 0.000 0.432 43 A N -1.096 121.697 122.820 -0.044 0.000 1.877 43 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 43 A C 2.407 179.879 177.584 -0.186 0.000 1.186 43 A CA 2.376 54.290 52.037 -0.204 0.000 0.620 43 A CB -0.959 17.751 19.000 -0.483 0.000 0.822 43 A HN 0.392 nan 8.150 nan 0.000 0.443 44 T N -0.206 114.281 114.554 -0.113 0.000 2.746 44 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 44 T C 1.811 176.468 174.700 -0.071 0.000 1.039 44 T CA 1.779 63.839 62.100 -0.067 0.000 1.142 44 T CB -0.565 68.285 68.868 -0.031 0.000 0.866 44 T HN 0.511 nan 8.240 nan 0.000 0.444 45 N N 0.663 119.311 118.700 -0.086 0.000 2.166 45 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 45 N C 2.011 177.433 175.510 -0.147 0.000 1.019 45 N CA 1.607 54.601 53.050 -0.092 0.000 0.856 45 N CB -0.855 37.580 38.487 -0.086 0.000 0.993 45 N HN 0.429 nan 8.380 nan 0.000 0.426 46 T N 1.616 116.025 114.554 -0.243 0.000 2.812 46 T HA 0.091 4.441 4.350 -0.000 0.000 0.264 46 T C 2.120 176.596 174.700 -0.373 0.000 1.042 46 T CA 0.425 62.250 62.100 -0.457 0.000 1.140 46 T CB -0.077 68.240 68.868 -0.918 0.000 0.870 46 T HN 0.155 nan 8.240 nan 0.000 0.445 47 I N 1.273 121.747 120.570 -0.161 0.000 2.208 47 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 47 I C 2.854 178.974 176.117 0.005 0.000 1.097 47 I CA 1.345 62.675 61.300 0.050 0.000 1.363 47 I CB -0.640 37.423 38.000 0.104 0.000 1.051 47 I HN 0.315 nan 8.210 nan 0.000 0.413 48 G N 0.358 109.141 108.800 -0.029 0.000 2.402 48 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 48 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 48 G C 1.740 176.629 174.900 -0.018 0.000 1.162 48 G CA 0.693 45.783 45.100 -0.017 0.000 0.777 48 G HN 0.310 nan 8.290 nan 0.000 0.539 49 M N -0.215 119.359 119.600 -0.043 0.000 2.117 49 M HA 0.061 4.540 4.480 -0.000 0.000 0.262 49 M C 2.568 178.887 176.300 0.031 0.000 1.065 49 M CA 1.430 56.725 55.300 -0.009 0.000 1.114 49 M CB -0.145 32.432 32.600 -0.039 0.000 1.361 49 M HN 0.206 nan 8.290 nan 0.000 0.408 50 M N -0.082 119.525 119.600 0.011 0.000 2.159 50 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 50 M C 1.955 178.271 176.300 0.027 0.000 1.063 50 M CA 1.690 57.027 55.300 0.061 0.000 1.110 50 M CB -0.367 32.281 32.600 0.080 0.000 1.374 50 M HN 0.237 nan 8.290 nan 0.000 0.411 51 K N -0.137 120.276 120.400 0.023 0.000 2.147 51 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 51 K C 1.965 178.556 176.600 -0.015 0.000 1.049 51 K CA 1.257 57.551 56.287 0.011 0.000 0.936 51 K CB -0.340 32.172 32.500 0.019 0.000 0.722 51 K HN 0.438 nan 8.250 nan 0.000 0.446 52 G N 0.803 109.594 108.800 -0.014 0.000 2.572 52 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 52 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 52 G C 0.474 175.333 174.900 -0.067 0.000 1.133 52 G CA -0.115 44.971 45.100 -0.023 0.000 0.791 52 G HN 0.010 nan 8.290 nan 0.000 0.538 53 V N 1.380 121.221 119.914 -0.122 0.000 2.572 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 53 V C -0.639 175.224 176.094 -0.386 0.000 1.039 53 V CA -0.156 61.934 62.300 -0.350 0.000 1.055 53 V CB 1.433 32.982 31.823 -0.456 0.000 0.969 53 V HN 0.234 nan 8.190 nan 0.000 0.482 54 D N 3.189 123.316 120.400 -0.455 0.000 2.620 54 D HA 0.569 5.209 4.640 -0.000 0.000 0.252 54 D C 0.565 176.713 176.300 -0.253 0.000 1.207 54 D CA 0.529 54.365 54.000 -0.272 0.000 0.884 54 D CB 1.357 42.086 40.800 -0.118 0.000 1.262 54 D HN 0.717 nan 8.370 nan 0.000 0.552 55 G N 2.646 111.331 108.800 -0.192 0.000 2.213 55 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 55 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 55 G C -0.173 174.742 174.900 0.025 0.000 0.991 55 G CA 0.632 45.705 45.100 -0.046 0.000 0.629 55 G HN 0.743 nan 8.290 nan 0.000 0.517 56 Y N -1.998 118.247 120.300 -0.091 0.000 2.655 56 Y HA 0.867 5.416 4.550 -0.000 0.000 0.336 56 Y C -0.264 175.531 175.900 -0.175 0.000 1.154 56 Y CA -1.402 56.620 58.100 -0.130 0.000 1.055 56 Y CB 0.888 39.248 38.460 -0.167 0.000 1.295 56 Y HN 1.128 nan 8.280 nan 0.000 0.465 57 A N 1.118 123.946 122.820 0.014 0.000 2.515 57 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 57 A C -1.927 175.617 177.584 -0.068 0.000 1.059 57 A CA -0.817 51.179 52.037 -0.069 0.000 0.698 57 A CB 0.783 19.789 19.000 0.010 0.000 1.289 57 A HN 0.583 nan 8.150 nan 0.000 0.404 58 F N 0.947 120.968 119.950 0.120 0.000 2.459 58 F HA 0.386 4.913 4.527 -0.000 0.000 0.346 58 F C 1.831 177.673 175.800 0.069 0.000 1.128 58 F CA 1.207 59.261 58.000 0.091 0.000 1.268 58 F CB 1.395 40.435 39.000 0.066 0.000 1.161 58 F HN 0.631 nan 8.300 nan 0.000 0.583 59 T N -3.095 111.603 114.554 0.240 0.000 3.058 59 T HA 0.252 4.602 4.350 -0.000 0.000 0.278 59 T C 0.016 174.790 174.700 0.123 0.000 0.974 59 T CA 0.240 62.428 62.100 0.146 0.000 0.893 59 T CB -0.235 68.690 68.868 0.094 0.000 1.138 59 T HN 0.518 nan 8.240 nan 0.000 0.529 60 S N -0.663 115.123 115.700 0.143 0.000 2.546 60 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 60 S C 1.179 175.811 174.600 0.053 0.000 1.121 60 S CA -0.280 57.970 58.200 0.084 0.000 0.887 60 S CB 1.395 64.636 63.200 0.067 0.000 1.094 60 S HN 0.163 nan 8.310 nan 0.000 0.474 61 G N 1.009 109.818 108.800 0.015 0.000 2.422 61 G HA2 0.127 4.087 3.960 -0.000 0.000 0.218 61 G HA3 0.127 4.087 3.960 -0.000 0.000 0.218 61 G C 1.432 176.298 174.900 -0.057 0.000 1.140 61 G CA 0.744 45.825 45.100 -0.031 0.000 0.775 61 G HN 1.208 nan 8.290 nan 0.000 0.545 62 A N 0.945 123.749 122.820 -0.026 0.000 1.883 62 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 62 A C 2.222 179.793 177.584 -0.022 0.000 1.186 62 A CA 2.459 54.479 52.037 -0.027 0.000 0.624 62 A CB -0.378 18.621 19.000 -0.002 0.000 0.822 62 A HN 0.350 nan 8.150 nan 0.000 0.444 63 K N -0.547 119.867 120.400 0.023 0.000 2.031 63 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 63 K C 2.064 178.644 176.600 -0.032 0.000 1.049 63 K CA 1.781 58.116 56.287 0.080 0.000 0.939 63 K CB -0.441 32.188 32.500 0.215 0.000 0.717 63 K HN 0.465 nan 8.250 nan 0.000 0.438 64 M N -0.022 119.430 119.600 -0.246 0.000 2.117 64 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 64 M C 1.327 177.320 176.300 -0.511 0.000 1.065 64 M CA 1.966 56.750 55.300 -0.860 0.000 1.114 64 M CB -0.206 31.944 32.600 -0.750 0.000 1.361 64 M HN 0.147 nan 8.290 nan 0.000 0.408 65 T N -0.214 114.174 114.554 -0.276 0.000 2.857 65 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 65 T C 1.237 175.848 174.700 -0.148 0.000 1.048 65 T CA 1.708 63.688 62.100 -0.201 0.000 1.139 65 T CB -0.451 68.323 68.868 -0.156 0.000 0.874 65 T HN 0.576 nan 8.240 nan 0.000 0.455 66 D N 0.889 121.226 120.400 -0.106 0.000 2.097 66 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 66 D C 2.086 178.362 176.300 -0.040 0.000 0.989 66 D CA 1.489 55.459 54.000 -0.050 0.000 0.827 66 D CB -0.190 40.604 40.800 -0.010 0.000 0.966 66 D HN 0.230 nan 8.370 nan 0.000 0.456 67 T N 0.129 114.658 114.554 -0.042 0.000 2.746 67 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 67 T C 1.769 176.445 174.700 -0.040 0.000 1.039 67 T CA 0.943 63.052 62.100 0.015 0.000 1.142 67 T CB -0.382 68.577 68.868 0.151 0.000 0.866 67 T HN 0.095 nan 8.240 nan 0.000 0.444 68 L N 0.860 122.005 121.223 -0.130 0.000 2.046 68 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 68 L C 2.158 178.981 176.870 -0.079 0.000 1.077 68 L CA 1.493 56.256 54.840 -0.128 0.000 0.747 68 L CB -0.549 41.396 42.059 -0.189 0.000 0.896 68 L HN 0.271 nan 8.230 nan 0.000 0.432 69 I N -0.905 119.622 120.570 -0.071 0.000 2.226 69 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 69 I C 2.336 178.438 176.117 -0.025 0.000 1.100 69 I CA 0.858 62.132 61.300 -0.044 0.000 1.374 69 I CB -0.404 37.575 38.000 -0.035 0.000 1.057 69 I HN 0.356 nan 8.210 nan 0.000 0.413 70 Q N 0.549 120.340 119.800 -0.016 0.000 2.226 70 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 70 Q C 2.203 178.203 176.000 -0.001 0.000 0.975 70 Q CA 1.504 57.306 55.803 -0.001 0.000 0.866 70 Q CB -0.454 28.291 28.738 0.011 0.000 0.915 70 Q HN 0.560 nan 8.270 nan 0.000 0.440 71 A N -0.105 122.711 122.820 -0.007 0.000 2.235 71 A HA 0.325 4.645 4.320 -0.000 0.000 0.208 71 A C 1.500 179.074 177.584 -0.016 0.000 1.172 71 A CA 0.920 52.953 52.037 -0.007 0.000 0.786 71 A CB -0.294 18.700 19.000 -0.010 0.000 0.804 71 A HN 0.420 nan 8.150 nan 0.000 0.479 72 G N -2.063 106.725 108.800 -0.020 0.000 2.143 72 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.249 72 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.249 72 G C 1.025 175.906 174.900 -0.031 0.000 0.981 72 G CA 0.718 45.805 45.100 -0.022 0.000 0.665 72 G HN 1.424 nan 8.290 nan 0.000 0.528 73 A N -0.528 122.266 122.820 -0.042 0.000 2.168 73 A HA 0.607 4.927 4.320 -0.000 0.000 0.215 73 A C 2.157 179.707 177.584 -0.056 0.000 1.152 73 A CA 1.859 53.864 52.037 -0.055 0.000 0.716 73 A CB -0.110 18.844 19.000 -0.076 0.000 0.794 73 A HN 1.816 nan 8.150 nan 0.000 0.465 74 A N -0.730 122.060 122.820 -0.050 0.000 2.564 74 A HA 0.321 4.641 4.320 -0.000 0.000 0.279 74 A C 0.247 177.806 177.584 -0.041 0.000 1.232 74 A CA -0.427 51.580 52.037 -0.051 0.000 0.950 74 A CB 0.100 19.069 19.000 -0.051 0.000 1.138 74 A HN 0.121 nan 8.150 nan 0.000 0.526 75 K N 0.236 120.615 120.400 -0.036 0.000 2.484 75 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 75 K C 1.212 177.790 176.600 -0.037 0.000 1.013 75 K CA 1.164 57.433 56.287 -0.030 0.000 1.029 75 K CB 0.474 32.959 32.500 -0.025 0.000 0.902 75 K HN 0.903 nan 8.250 nan 0.000 0.481 76 G N 1.777 110.556 108.800 -0.035 0.000 2.232 76 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.226 76 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.226 76 G C 0.138 175.006 174.900 -0.055 0.000 0.996 76 G CA -0.177 44.897 45.100 -0.044 0.000 0.626 76 G HN 0.485 nan 8.290 nan 0.000 0.509 77 M N 1.339 120.909 119.600 -0.051 0.000 2.598 77 M HA 0.490 4.970 4.480 -0.000 0.000 0.317 77 M C 0.193 176.489 176.300 -0.007 0.000 1.201 77 M CA -0.497 54.772 55.300 -0.053 0.000 0.971 77 M CB 1.738 34.295 32.600 -0.072 0.000 1.657 77 M HN 0.036 nan 8.290 nan 0.000 0.470 78 T N 2.471 117.038 114.554 0.022 0.000 2.870 78 T HA 0.408 4.758 4.350 -0.000 0.000 0.300 78 T C -0.218 174.601 174.700 0.198 0.000 0.989 78 T CA -0.584 61.561 62.100 0.075 0.000 1.139 78 T CB 0.053 68.953 68.868 0.054 0.000 0.920 78 T HN 0.514 nan 8.240 nan 0.000 0.537 79 V N 0.564 120.580 119.914 0.171 0.000 3.001 79 V HA 0.995 5.115 4.120 -0.000 0.000 0.314 79 V C -0.107 176.125 176.094 0.230 0.000 1.099 79 V CA -0.752 61.687 62.300 0.231 0.000 0.989 79 V CB 2.071 33.953 31.823 0.100 0.000 1.040 79 V HN 0.823 nan 8.190 nan 0.000 0.434 80 S N 0.029 115.905 115.700 0.293 0.000 2.800 80 S HA 0.863 5.333 4.470 -0.000 0.000 0.293 80 S C -0.354 174.357 174.600 0.184 0.000 1.209 80 S CA -0.008 58.321 58.200 0.216 0.000 0.884 80 S CB 1.498 64.831 63.200 0.221 0.000 1.244 80 S HN 1.777 nan 8.310 nan 0.000 0.540 81 G N 0.846 109.733 108.800 0.145 0.000 2.452 81 G HA2 0.523 4.483 3.960 -0.000 0.000 0.324 81 G HA3 0.523 4.483 3.960 -0.000 0.000 0.324 81 G C -1.754 173.218 174.900 0.119 0.000 1.214 81 G CA -0.353 44.810 45.100 0.106 0.000 0.947 81 G HN 0.523 nan 8.290 nan 0.000 0.478 82 D N 2.002 122.458 120.400 0.092 0.000 2.313 82 D HA 0.364 5.004 4.640 -0.000 0.000 0.239 82 D C -1.345 174.992 176.300 0.062 0.000 1.142 82 D CA -2.098 51.954 54.000 0.086 0.000 0.847 82 D CB 2.017 42.851 40.800 0.057 0.000 1.082 82 D HN 0.017 nan 8.370 nan 0.000 0.480 83 P HA -0.067 nan 4.420 nan 0.000 0.221 83 P C 0.699 178.020 177.300 0.036 0.000 1.145 83 P CA 1.002 64.129 63.100 0.045 0.000 0.795 83 P CB 0.286 32.013 31.700 0.044 0.000 0.775 84 A N -0.221 122.622 122.820 0.038 0.000 1.874 84 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 84 A C 2.234 179.833 177.584 0.025 0.000 1.189 84 A CA 2.040 54.095 52.037 0.030 0.000 0.615 84 A CB -1.081 17.937 19.000 0.030 0.000 0.830 84 A HN 0.320 nan 8.150 nan 0.000 0.443 85 S N -3.172 112.544 115.700 0.027 0.000 2.505 85 S HA 0.420 4.890 4.470 -0.000 0.000 0.216 85 S C 1.436 176.050 174.600 0.023 0.000 1.018 85 S CA 1.151 59.365 58.200 0.023 0.000 0.911 85 S CB 0.319 63.532 63.200 0.022 0.000 0.818 85 S HN 1.922 nan 8.310 nan 0.000 0.497 86 G N 0.992 109.808 108.800 0.027 0.000 2.179 86 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 86 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 86 G C 0.175 175.090 174.900 0.026 0.000 0.977 86 G CA 0.241 45.357 45.100 0.026 0.000 0.641 86 G HN 0.654 nan 8.290 nan 0.000 0.533 87 S N 0.427 116.142 115.700 0.024 0.000 2.592 87 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 87 S C 0.802 175.415 174.600 0.022 0.000 1.326 87 S CA 0.168 58.380 58.200 0.018 0.000 1.024 87 S CB 1.489 64.695 63.200 0.010 0.000 0.921 87 S HN 1.520 nan 8.310 nan 0.000 0.527 88 A N 2.241 125.069 122.820 0.014 0.000 2.425 88 A HA 0.537 4.857 4.320 -0.000 0.000 0.249 88 A C 0.633 178.216 177.584 -0.002 0.000 1.084 88 A CA -0.449 51.602 52.037 0.024 0.000 0.781 88 A CB -0.143 18.866 19.000 0.015 0.000 1.019 88 A HN 0.805 nan 8.150 nan 0.000 0.490 89 T N -0.099 114.473 114.554 0.030 0.000 2.940 89 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 89 T C -0.563 174.035 174.700 -0.171 0.000 1.033 89 T CA -0.693 61.349 62.100 -0.098 0.000 1.033 89 T CB 1.238 70.079 68.868 -0.046 0.000 1.079 89 T HN 0.826 nan 8.240 nan 0.000 0.496 90 L N 0.925 121.870 121.223 -0.463 0.000 2.354 90 L HA 0.867 5.207 4.340 -0.000 0.000 0.269 90 L C -2.121 174.383 176.870 -0.611 0.000 1.005 90 L CA -0.750 53.888 54.840 -0.337 0.000 0.819 90 L CB 1.767 43.716 42.059 -0.183 0.000 1.311 90 L HN 0.894 nan 8.230 nan 0.000 0.423 91 W N 3.423 124.710 121.300 -0.021 0.000 3.042 91 W HA 0.412 5.072 4.660 0.000 0.000 0.337 91 W C -0.425 176.055 176.519 -0.064 0.000 1.086 91 W CA -0.575 56.761 57.345 -0.015 0.000 1.236 91 W CB 1.306 30.755 29.460 -0.019 0.000 1.381 91 W HN 0.682 nan 8.180 nan 0.000 0.472 92 N N -0.144 118.661 118.700 0.176 0.000 2.327 92 N HA 0.221 4.961 4.740 -0.000 0.000 0.257 92 N C 0.676 176.034 175.510 -0.254 0.000 1.281 92 N CA -0.347 52.670 53.050 -0.054 0.000 0.942 92 N CB 0.370 38.940 38.487 0.139 0.000 1.199 92 N HN 0.224 nan 8.380 nan 0.000 0.532 93 S N -1.572 113.652 115.700 -0.793 0.000 2.507 93 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 93 S C 0.247 174.403 174.600 -0.739 0.000 0.988 93 S CA 0.425 58.108 58.200 -0.861 0.000 0.944 93 S CB -0.425 62.111 63.200 -1.105 0.000 0.762 93 S HN 0.598 nan 8.310 nan 0.000 0.526 94 W N -0.012 121.345 121.300 0.095 0.000 3.127 94 W HA 0.442 5.102 4.660 -0.000 0.000 0.344 94 W C 1.416 177.985 176.519 0.082 0.000 1.151 94 W CA 0.202 57.596 57.345 0.081 0.000 1.765 94 W CB -0.461 29.051 29.460 0.088 0.000 1.085 94 W HN 0.433 nan 8.180 nan 0.000 0.596 95 G N 0.313 109.245 108.800 0.220 0.000 2.184 95 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 95 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 95 G C 0.536 175.626 174.900 0.317 0.000 0.995 95 G CA -0.342 44.868 45.100 0.184 0.000 0.651 95 G HN 0.400 nan 8.290 nan 0.000 0.511 96 G N -0.604 108.437 108.800 0.403 0.000 2.562 96 G HA2 0.555 4.514 3.960 -0.000 0.000 0.275 96 G HA3 0.555 4.514 3.960 -0.000 0.000 0.275 96 G C -0.065 175.121 174.900 0.476 0.000 1.196 96 G CA 0.375 45.722 45.100 0.412 0.000 0.908 96 G HN 0.535 nan 8.290 nan 0.000 0.524 97 Q N -1.045 118.909 119.800 0.256 0.000 2.221 97 Q HA 0.561 4.901 4.340 -0.000 0.000 0.242 97 Q C -0.775 175.160 176.000 -0.108 0.000 0.940 97 Q CA -0.525 55.150 55.803 -0.213 0.000 0.896 97 Q CB 1.057 29.463 28.738 -0.553 0.000 1.226 97 Q HN 0.415 nan 8.270 nan 0.000 0.463 98 I N 2.708 123.141 120.570 -0.229 0.000 2.418 98 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 98 I C -1.168 174.864 176.117 -0.142 0.000 1.008 98 I CA -0.903 60.361 61.300 -0.059 0.000 1.104 98 I CB 2.016 40.028 38.000 0.020 0.000 1.264 98 I HN 0.330 nan 8.210 nan 0.000 0.438 99 V N 7.064 126.937 119.914 -0.069 0.000 2.444 99 V HA 0.362 4.482 4.120 -0.000 0.000 0.294 99 V C -0.163 175.925 176.094 -0.010 0.000 1.022 99 V CA -0.724 61.528 62.300 -0.080 0.000 0.850 99 V CB 2.153 33.927 31.823 -0.082 0.000 0.992 99 V HN 0.373 nan 8.190 nan 0.000 0.426 100 V N 4.448 124.342 119.914 -0.034 0.000 2.350 100 V HA 0.819 4.939 4.120 -0.000 0.000 0.276 100 V C 0.420 176.497 176.094 -0.028 0.000 1.028 100 V CA -0.189 62.113 62.300 0.004 0.000 0.860 100 V CB 1.190 32.958 31.823 -0.092 0.000 0.990 100 V HN 0.995 nan 8.190 nan 0.000 0.453 101 A N 7.915 130.773 122.820 0.064 0.000 2.401 101 A HA 0.980 5.300 4.320 -0.000 0.000 0.310 101 A C -2.874 174.795 177.584 0.141 0.000 1.075 101 A CA -1.908 50.162 52.037 0.056 0.000 0.746 101 A CB 2.125 21.152 19.000 0.045 0.000 1.277 101 A HN 0.575 nan 8.150 nan 0.000 0.425 102 P HA 0.138 nan 4.420 nan 0.000 0.277 102 P C -1.130 176.262 177.300 0.153 0.000 1.240 102 P CA -0.081 63.137 63.100 0.197 0.000 0.798 102 P CB 0.942 32.772 31.700 0.215 0.000 0.979 103 D N 1.120 121.611 120.400 0.152 0.000 2.396 103 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 103 D C 0.349 176.701 176.300 0.087 0.000 1.121 103 D CA 0.028 54.084 54.000 0.093 0.000 0.853 103 D CB 0.842 41.683 40.800 0.068 0.000 1.043 103 D HN 0.196 nan 8.370 nan 0.000 0.500 104 T N 1.795 116.391 114.554 0.070 0.000 3.753 104 T HA 0.601 4.951 4.350 -0.000 0.000 0.299 104 T C -0.398 174.333 174.700 0.051 0.000 1.202 104 T CA -0.130 62.010 62.100 0.066 0.000 0.945 104 T CB 0.392 69.296 68.868 0.061 0.000 2.279 104 T HN 0.356 nan 8.240 nan 0.000 0.509 105 A N -0.394 122.452 122.820 0.044 0.000 2.288 105 A HA 0.638 4.958 4.320 -0.000 0.000 0.320 105 A C 0.524 178.118 177.584 0.017 0.000 1.217 105 A CA -0.243 51.816 52.037 0.037 0.000 0.840 105 A CB 0.776 19.802 19.000 0.045 0.000 1.179 105 A HN 0.903 nan 8.150 nan 0.000 0.504 106 G N 0.915 109.713 108.800 -0.002 0.000 3.936 106 G HA2 0.454 4.413 3.960 -0.000 0.000 0.296 106 G HA3 0.454 4.413 3.960 -0.000 0.000 0.296 106 G C 1.036 175.926 174.900 -0.016 0.000 1.121 106 G CA 0.392 45.481 45.100 -0.018 0.000 0.899 106 G HN 2.128 nan 8.290 nan 0.000 0.542 107 G N -0.263 108.539 108.800 0.004 0.000 2.196 107 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.268 107 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.268 107 G C 0.865 175.771 174.900 0.011 0.000 0.975 107 G CA 1.570 46.676 45.100 0.009 0.000 0.648 107 G HN 1.335 nan 8.290 nan 0.000 0.538 108 T N -2.248 112.303 114.554 -0.006 0.000 3.345 108 T HA 0.377 4.727 4.350 -0.000 0.000 0.273 108 T C 1.170 175.801 174.700 -0.115 0.000 0.853 108 T CA 1.227 63.318 62.100 -0.014 0.000 0.812 108 T CB -0.554 68.291 68.868 -0.038 0.000 1.246 108 T HN 1.461 nan 8.240 nan 0.000 0.737 109 G N 0.995 109.707 108.800 -0.147 0.000 2.444 109 G HA2 0.519 4.479 3.960 -0.000 0.000 0.268 109 G HA3 0.519 4.479 3.960 -0.000 0.000 0.268 109 G C 0.053 174.855 174.900 -0.164 0.000 1.203 109 G CA -0.318 44.602 45.100 -0.300 0.000 0.835 109 G HN 0.459 nan 8.290 nan 0.000 0.543 110 F N -1.859 118.091 119.950 -0.000 0.000 3.031 110 F HA 0.342 4.869 4.527 -0.000 0.000 0.365 110 F C 0.205 176.008 175.800 0.004 0.000 1.128 110 F CA -1.576 56.427 58.000 0.005 0.000 1.068 110 F CB -0.414 38.587 39.000 0.003 0.000 1.280 110 F HN 0.197 nan 8.300 nan 0.000 0.529 111 N N 3.603 122.359 118.700 0.094 0.000 2.549 111 N HA 0.003 4.742 4.740 -0.000 0.000 0.267 111 N C 0.179 175.734 175.510 0.074 0.000 1.182 111 N CA 0.239 53.356 53.050 0.112 0.000 1.019 111 N CB 0.083 38.560 38.487 -0.016 0.000 1.380 111 N HN 0.405 nan 8.380 nan 0.000 0.505 112 N N 1.201 119.968 118.700 0.112 0.000 2.257 112 N HA 0.082 4.822 4.740 -0.000 0.000 0.239 112 N C 1.309 176.870 175.510 0.086 0.000 1.299 112 N CA 1.574 54.684 53.050 0.100 0.000 0.848 112 N CB 0.157 38.706 38.487 0.105 0.000 0.992 112 N HN 0.579 nan 8.380 nan 0.000 0.437 113 G N -1.802 107.076 108.800 0.130 0.000 2.520 113 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.248 113 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.248 113 G C -0.521 174.544 174.900 0.275 0.000 1.161 113 G CA 0.343 45.547 45.100 0.174 0.000 0.946 113 G HN 1.233 nan 8.290 nan 0.000 0.565 114 F N -1.575 118.456 119.950 0.134 0.000 2.745 114 F HA 0.856 5.383 4.527 -0.000 0.000 0.316 114 F C -0.101 175.792 175.800 0.155 0.000 1.155 114 F CA -0.111 57.959 58.000 0.118 0.000 0.937 114 F CB 1.392 40.446 39.000 0.090 0.000 1.361 114 F HN 1.271 nan 8.300 nan 0.000 0.472 115 T N -0.676 114.064 114.554 0.310 0.000 2.906 115 T HA 0.790 5.140 4.350 -0.000 0.000 0.295 115 T C -1.168 173.738 174.700 0.344 0.000 1.061 115 T CA -0.679 61.544 62.100 0.204 0.000 1.000 115 T CB 1.926 70.835 68.868 0.068 0.000 1.103 115 T HN 0.778 nan 8.240 nan 0.000 0.486 116 I N 2.095 122.856 120.570 0.318 0.000 2.382 116 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 116 I C -0.273 175.894 176.117 0.084 0.000 1.002 116 I CA -0.659 60.827 61.300 0.309 0.000 1.135 116 I CB 1.982 40.310 38.000 0.548 0.000 1.288 116 I HN 0.709 nan 8.210 nan 0.000 0.448 117 T N 3.438 118.013 114.554 0.036 0.000 2.797 117 T HA 0.422 4.772 4.350 -0.000 0.000 0.279 117 T C -0.225 174.479 174.700 0.007 0.000 0.991 117 T CA -0.491 61.570 62.100 -0.065 0.000 0.979 117 T CB 1.819 70.653 68.868 -0.056 0.000 0.943 117 T HN 0.542 nan 8.240 nan 0.000 0.444 118 T N 3.773 118.319 114.554 -0.012 0.000 2.881 118 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 118 T C -0.891 173.864 174.700 0.091 0.000 1.000 118 T CA -0.799 61.387 62.100 0.143 0.000 0.978 118 T CB 0.499 69.601 68.868 0.390 0.000 0.997 118 T HN 0.478 nan 8.240 nan 0.000 0.443 119 N N 2.561 121.340 118.700 0.132 0.000 2.619 119 N HA 0.492 5.232 4.740 -0.000 0.000 0.294 119 N C -0.472 175.129 175.510 0.151 0.000 1.279 119 N CA -0.694 52.413 53.050 0.096 0.000 0.867 119 N CB 1.046 39.575 38.487 0.070 0.000 1.329 119 N HN 0.611 nan 8.380 nan 0.000 0.557 120 K N -0.896 119.556 120.400 0.086 0.000 3.069 120 K HA -0.110 4.209 4.320 -0.000 0.000 0.267 120 K C -0.825 175.792 176.600 0.028 0.000 1.082 120 K CA 0.245 56.583 56.287 0.086 0.000 0.782 120 K CB -2.304 30.296 32.500 0.167 0.000 1.230 120 K HN 0.325 nan 8.250 nan 0.000 0.488 121 V N 1.589 121.444 119.914 -0.100 0.000 2.455 121 V HA 0.119 4.239 4.120 -0.000 0.000 0.273 121 V C -1.670 174.168 176.094 -0.425 0.000 1.045 121 V CA -1.354 60.686 62.300 -0.433 0.000 0.976 121 V CB 0.820 32.407 31.823 -0.393 0.000 0.993 121 V HN 0.044 nan 8.190 nan 0.000 0.475 122 P HA 0.037 nan 4.420 nan 0.000 0.269 122 P C 0.781 177.915 177.300 -0.277 0.000 1.215 122 P CA -0.012 62.882 63.100 -0.344 0.000 0.780 122 P CB 0.578 32.068 31.700 -0.349 0.000 0.898 123 Q N 1.769 121.475 119.800 -0.157 0.000 2.077 123 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 123 Q C 1.845 177.785 176.000 -0.101 0.000 0.989 123 Q CA 2.769 58.505 55.803 -0.111 0.000 0.853 123 Q CB -0.406 28.291 28.738 -0.068 0.000 0.907 123 Q HN 0.609 nan 8.270 nan 0.000 0.418 124 S N 0.150 115.798 115.700 -0.087 0.000 2.353 124 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 124 S C 2.114 176.683 174.600 -0.051 0.000 1.035 124 S CA 1.304 59.475 58.200 -0.048 0.000 1.025 124 S CB -0.719 62.471 63.200 -0.018 0.000 0.902 124 S HN 0.500 nan 8.310 nan 0.000 0.440 125 A N 0.714 123.464 122.820 -0.117 0.000 1.930 125 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 125 A C 2.590 180.113 177.584 -0.102 0.000 1.175 125 A CA 1.392 53.371 52.037 -0.097 0.000 0.627 125 A CB -1.626 17.167 19.000 -0.345 0.000 0.815 125 A HN 0.769 nan 8.150 nan 0.000 0.443 126 c N -0.884 117.612 118.600 -0.174 0.000 2.413 126 c HA -0.102 4.468 4.570 -0.000 0.000 0.276 126 c C 2.671 176.738 174.090 -0.038 0.000 1.236 126 c CA 1.533 57.796 56.329 -0.110 0.000 1.735 126 c CB -1.354 41.082 42.510 -0.123 0.000 2.031 126 c HN 0.415 nan 8.230 nan 0.000 0.474 127 V N 1.798 121.690 119.914 -0.036 0.000 2.307 127 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 127 V C 2.812 178.908 176.094 0.003 0.000 1.045 127 V CA 2.464 64.754 62.300 -0.017 0.000 1.024 127 V CB -0.904 30.908 31.823 -0.019 0.000 0.651 127 V HN 0.819 nan 8.190 nan 0.000 0.449 128 S N 0.227 115.938 115.700 0.019 0.000 2.368 128 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 128 S C 1.965 176.602 174.600 0.061 0.000 1.029 128 S CA 1.599 59.824 58.200 0.042 0.000 0.988 128 S CB -0.634 62.605 63.200 0.064 0.000 0.838 128 S HN 0.517 nan 8.310 nan 0.000 0.462 129 I N 2.914 123.539 120.570 0.092 0.000 2.202 129 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 129 I C 3.079 179.234 176.117 0.062 0.000 1.091 129 I CA 1.364 62.734 61.300 0.118 0.000 1.368 129 I CB -0.669 37.460 38.000 0.216 0.000 1.058 129 I HN 0.515 nan 8.210 nan 0.000 0.410 130 S N 0.531 116.281 115.700 0.083 0.000 2.368 130 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 130 S C 2.152 176.763 174.600 0.019 0.000 1.030 130 S CA 1.804 60.061 58.200 0.096 0.000 0.999 130 S CB -1.356 61.883 63.200 0.064 0.000 0.844 130 S HN 0.592 nan 8.310 nan 0.000 0.459 131 T N -0.565 113.987 114.554 -0.002 0.000 2.777 131 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 131 T C 2.077 176.765 174.700 -0.021 0.000 1.040 131 T CA 1.189 63.275 62.100 -0.023 0.000 1.141 131 T CB -1.424 67.432 68.868 -0.020 0.000 0.868 131 T HN 0.495 nan 8.240 nan 0.000 0.444 132 G N 1.426 110.221 108.800 -0.009 0.000 2.422 132 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 132 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 132 G C 1.616 176.487 174.900 -0.047 0.000 1.146 132 G CA 0.916 46.009 45.100 -0.012 0.000 0.769 132 G HN 0.334 nan 8.290 nan 0.000 0.547 133 M N 1.059 120.600 119.600 -0.098 0.000 2.254 133 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 133 M C 2.704 178.945 176.300 -0.097 0.000 1.066 133 M CA 1.101 56.295 55.300 -0.176 0.000 1.123 133 M CB -0.822 31.520 32.600 -0.431 0.000 1.388 133 M HN 0.359 nan 8.290 nan 0.000 0.425 134 S N 0.354 116.018 115.700 -0.060 0.000 2.368 134 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 134 S C 2.068 176.646 174.600 -0.038 0.000 1.029 134 S CA 1.028 59.200 58.200 -0.047 0.000 0.988 134 S CB 0.088 63.256 63.200 -0.053 0.000 0.838 134 S HN 0.457 nan 8.310 nan 0.000 0.462 135 R N 0.575 121.056 120.500 -0.032 0.000 2.062 135 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 135 R C 1.789 178.081 176.300 -0.014 0.000 1.128 135 R CA 1.609 57.697 56.100 -0.020 0.000 0.960 135 R CB -0.211 30.080 30.300 -0.014 0.000 0.855 135 R HN 0.589 nan 8.270 nan 0.000 0.432 136 S N -1.930 113.761 115.700 -0.015 0.000 3.009 136 S HA 0.175 4.645 4.470 -0.000 0.000 0.254 136 S C 1.141 175.743 174.600 0.004 0.000 1.004 136 S CA -0.199 57.999 58.200 -0.002 0.000 1.119 136 S CB 1.355 64.557 63.200 0.003 0.000 1.075 136 S HN 0.309 nan 8.310 nan 0.000 0.618 137 G N 1.482 110.273 108.800 -0.015 0.000 2.712 137 G HA2 0.402 4.362 3.960 -0.000 0.000 0.212 137 G HA3 0.402 4.362 3.960 -0.000 0.000 0.212 137 G C 1.247 176.214 174.900 0.111 0.000 1.142 137 G CA 0.139 45.245 45.100 0.009 0.000 0.789 137 G HN 1.488 nan 8.290 nan 0.000 0.535 138 G N 0.396 109.234 108.800 0.064 0.000 2.225 138 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 138 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 138 G C 0.640 175.587 174.900 0.079 0.000 1.024 138 G CA 1.194 46.353 45.100 0.098 0.000 0.784 138 G HN 1.303 nan 8.290 nan 0.000 0.507 139 T N -2.945 111.532 114.554 -0.129 0.000 2.788 139 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 139 T C 1.086 175.612 174.700 -0.289 0.000 1.007 139 T CA 0.529 62.326 62.100 -0.504 0.000 1.005 139 T CB 1.670 70.233 68.868 -0.509 0.000 1.012 139 T HN 0.372 nan 8.240 nan 0.000 0.530 140 S N 0.311 115.799 115.700 -0.352 0.000 2.588 140 S HA 0.602 5.072 4.470 -0.000 0.000 0.245 140 S C 0.383 174.889 174.600 -0.157 0.000 1.021 140 S CA -0.148 57.943 58.200 -0.182 0.000 1.006 140 S CB -0.140 62.971 63.200 -0.147 0.000 0.830 140 S HN 1.347 nan 8.310 nan 0.000 0.468 141 G N 1.192 109.894 108.800 -0.165 0.000 2.301 141 G HA2 0.271 4.231 3.960 -0.000 0.000 0.290 141 G HA3 0.271 4.231 3.960 -0.000 0.000 0.290 141 G C -1.652 173.211 174.900 -0.063 0.000 1.669 141 G CA -1.007 44.038 45.100 -0.092 0.000 0.945 141 G HN 0.213 nan 8.290 nan 0.000 0.710 142 I N 1.026 121.610 120.570 0.023 0.000 2.499 142 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 142 I C -0.171 175.987 176.117 0.069 0.000 1.048 142 I CA -0.774 60.579 61.300 0.088 0.000 1.062 142 I CB 2.421 40.517 38.000 0.161 0.000 1.238 142 I HN 0.293 nan 8.210 nan 0.000 0.426 143 K N 7.036 127.410 120.400 -0.045 0.000 2.244 143 K HA 0.685 5.005 4.320 -0.000 0.000 0.260 143 K C -1.033 175.515 176.600 -0.086 0.000 0.951 143 K CA -0.595 55.641 56.287 -0.084 0.000 0.826 143 K CB 2.553 34.969 32.500 -0.140 0.000 1.108 143 K HN 0.471 nan 8.250 nan 0.000 0.433 144 I N 4.165 124.716 120.570 -0.031 0.000 2.382 144 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 144 I C 0.128 176.211 176.117 -0.056 0.000 1.007 144 I CA -0.541 60.740 61.300 -0.032 0.000 1.142 144 I CB 0.837 38.864 38.000 0.045 0.000 1.289 144 I HN 0.742 nan 8.210 nan 0.000 0.453 145 N N 4.297 122.950 118.700 -0.078 0.000 1.188 145 N HA -0.230 4.510 4.740 -0.000 0.000 0.128 145 N C 1.117 176.579 175.510 -0.079 0.000 0.759 145 N CA 1.834 54.842 53.050 -0.070 0.000 0.905 145 N CB -0.900 37.555 38.487 -0.052 0.000 1.156 145 N HN 0.833 nan 8.380 nan 0.000 0.553 146 G N 0.992 109.749 108.800 -0.071 0.000 3.424 146 G HA2 0.146 4.106 3.960 -0.000 0.000 0.263 146 G HA3 0.146 4.106 3.960 -0.000 0.000 0.263 146 G C -0.196 174.639 174.900 -0.109 0.000 1.310 146 G CA -0.043 45.008 45.100 -0.082 0.000 1.089 146 G HN 0.394 nan 8.290 nan 0.000 0.534 147 N N 1.263 119.879 118.700 -0.140 0.000 2.483 147 N HA 0.124 4.864 4.740 -0.000 0.000 0.267 147 N C -1.577 173.706 175.510 -0.378 0.000 0.998 147 N CA -0.527 52.374 53.050 -0.249 0.000 0.918 147 N CB 1.775 40.146 38.487 -0.193 0.000 1.215 147 N HN 0.007 nan 8.380 nan 0.000 0.500 148 N N 1.708 120.179 118.700 -0.382 0.000 2.546 148 N HA 0.087 4.827 4.740 -0.000 0.000 0.238 148 N C -0.960 174.328 175.510 -0.370 0.000 0.984 148 N CA -0.253 52.610 53.050 -0.312 0.000 0.935 148 N CB 0.227 38.602 38.487 -0.187 0.000 1.122 148 N HN 0.381 nan 8.380 nan 0.000 0.510 149 H N 2.735 121.774 119.070 -0.052 0.000 2.982 149 H HA 0.080 4.636 4.556 -0.000 0.000 0.261 149 H C 1.076 176.375 175.328 -0.049 0.000 1.603 149 H CA 0.108 56.131 56.048 -0.042 0.000 1.398 149 H CB -0.117 29.625 29.762 -0.034 0.000 1.693 149 H HN 0.578 nan 8.280 nan 0.000 0.535 150 T N -1.429 113.123 114.554 -0.003 0.000 3.051 150 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 150 T C 1.121 175.819 174.700 -0.003 0.000 1.127 150 T CA 0.898 62.986 62.100 -0.020 0.000 1.107 150 T CB 0.002 68.849 68.868 -0.035 0.000 0.898 150 T HN 0.422 nan 8.240 nan 0.000 0.517 151 D N 1.041 121.455 120.400 0.023 0.000 2.328 151 D HA 0.340 4.980 4.640 -0.000 0.000 0.226 151 D C 1.281 177.584 176.300 0.005 0.000 1.066 151 D CA 0.426 54.434 54.000 0.014 0.000 0.861 151 D CB -0.542 40.271 40.800 0.021 0.000 0.912 151 D HN 0.599 nan 8.370 nan 0.000 0.521 152 A N -0.162 122.663 122.820 0.008 0.000 2.829 152 A HA -0.295 4.025 4.320 -0.000 0.000 0.267 152 A C 0.550 178.124 177.584 -0.017 0.000 1.370 152 A CA 1.380 53.409 52.037 -0.013 0.000 0.900 152 A CB -2.476 16.497 19.000 -0.046 0.000 1.044 152 A HN 0.462 nan 8.150 nan 0.000 0.691 153 K N 0.262 120.655 120.400 -0.011 0.000 2.394 153 K HA 0.598 4.918 4.320 -0.000 0.000 0.260 153 K C -1.055 175.465 176.600 -0.133 0.000 0.967 153 K CA -0.404 55.853 56.287 -0.050 0.000 0.855 153 K CB 1.391 33.871 32.500 -0.033 0.000 1.101 153 K HN 0.301 nan 8.250 nan 0.000 0.433 154 V N 3.625 123.440 119.914 -0.164 0.000 2.483 154 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 154 V C 0.043 176.037 176.094 -0.166 0.000 1.027 154 V CA -0.861 61.267 62.300 -0.287 0.000 0.855 154 V CB 1.590 33.248 31.823 -0.276 0.000 0.995 154 V HN 0.956 nan 8.190 nan 0.000 0.424 155 T N 1.595 116.054 114.554 -0.159 0.000 2.927 155 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 155 T C 1.272 175.925 174.700 -0.078 0.000 0.998 155 T CA 0.084 62.129 62.100 -0.091 0.000 1.019 155 T CB 1.969 70.796 68.868 -0.069 0.000 1.061 155 T HN 0.773 nan 8.240 nan 0.000 0.518 156 A N 0.577 123.368 122.820 -0.049 0.000 1.972 156 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 156 A C 2.099 179.663 177.584 -0.034 0.000 1.169 156 A CA 1.462 53.477 52.037 -0.036 0.000 0.635 156 A CB -0.986 18.000 19.000 -0.022 0.000 0.810 156 A HN 0.924 nan 8.150 nan 0.000 0.446 157 E N 0.138 120.318 120.200 -0.034 0.000 2.077 157 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 157 E C 1.777 178.360 176.600 -0.027 0.000 0.989 157 E CA 1.389 57.773 56.400 -0.026 0.000 0.800 157 E CB -0.324 29.362 29.700 -0.022 0.000 0.746 157 E HN 0.721 nan 8.360 nan 0.000 0.452 158 I N 0.470 121.013 120.570 -0.045 0.000 2.202 158 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 158 I C 2.350 178.448 176.117 -0.031 0.000 1.091 158 I CA 0.988 62.263 61.300 -0.041 0.000 1.368 158 I CB -0.371 37.567 38.000 -0.104 0.000 1.058 158 I HN 0.099 nan 8.210 nan 0.000 0.410 159 A N -0.074 122.713 122.820 -0.054 0.000 1.908 159 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 159 A C 2.495 180.067 177.584 -0.020 0.000 1.181 159 A CA 2.289 54.307 52.037 -0.033 0.000 0.627 159 A CB -0.883 18.093 19.000 -0.040 0.000 0.818 159 A HN 0.402 nan 8.150 nan 0.000 0.445 160 S N -0.882 114.805 115.700 -0.021 0.000 2.383 160 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 160 S C 2.291 176.883 174.600 -0.013 0.000 1.030 160 S CA 2.001 60.190 58.200 -0.018 0.000 1.002 160 S CB -0.375 62.816 63.200 -0.016 0.000 0.829 160 S HN 0.642 nan 8.310 nan 0.000 0.467 161 S N 0.356 116.051 115.700 -0.008 0.000 2.377 161 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 161 S C 1.733 176.332 174.600 -0.000 0.000 1.030 161 S CA 1.011 59.209 58.200 -0.003 0.000 0.970 161 S CB -0.395 62.806 63.200 0.002 0.000 0.830 161 S HN 0.689 nan 8.310 nan 0.000 0.473 162 E N -0.014 120.191 120.200 0.009 0.000 2.158 162 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 162 E C 0.296 176.893 176.600 -0.006 0.000 0.982 162 E CA 0.221 56.629 56.400 0.014 0.000 0.823 162 E CB -0.084 29.650 29.700 0.056 0.000 0.766 162 E HN 0.398 nan 8.360 nan 0.000 0.468 163 c N 3.071 121.663 118.600 -0.015 0.000 2.576 163 c HA 0.144 4.713 4.570 -0.000 0.000 0.401 163 c C 1.078 175.147 174.090 -0.034 0.000 1.314 163 c CA -0.709 55.600 56.329 -0.033 0.000 1.855 163 c CB -0.652 41.833 42.510 -0.043 0.000 2.537 163 c HN 0.305 nan 8.230 nan 0.000 0.578 164 T N 1.436 115.966 114.554 -0.039 0.000 2.913 164 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 164 T C 0.264 174.940 174.700 -0.039 0.000 1.008 164 T CA -0.553 61.526 62.100 -0.034 0.000 1.067 164 T CB 1.030 69.880 68.868 -0.031 0.000 0.996 164 T HN 0.931 nan 8.240 nan 0.000 0.513 165 A N 2.208 125.010 122.820 -0.030 0.000 2.448 165 A HA 0.347 4.667 4.320 -0.000 0.000 0.239 165 A C 0.384 177.950 177.584 -0.031 0.000 1.080 165 A CA -0.552 51.468 52.037 -0.029 0.000 0.779 165 A CB -0.254 18.734 19.000 -0.020 0.000 1.026 165 A HN 0.903 nan 8.150 nan 0.000 0.499 166 D N 0.806 121.188 120.400 -0.031 0.000 2.344 166 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 166 D C -0.481 175.811 176.300 -0.013 0.000 1.134 166 D CA 0.139 54.123 54.000 -0.027 0.000 0.930 166 D CB 0.439 41.224 40.800 -0.025 0.000 1.175 166 D HN 0.408 nan 8.370 nan 0.000 0.437 167 N N 0.559 119.255 118.700 -0.007 0.000 2.699 167 N HA 0.344 5.084 4.740 -0.000 0.000 0.232 167 N C 0.948 176.461 175.510 0.005 0.000 1.027 167 N CA -0.038 53.012 53.050 -0.000 0.000 0.920 167 N CB 1.161 39.649 38.487 0.002 0.000 1.148 167 N HN 0.688 nan 8.380 nan 0.000 0.509 168 G N 2.441 111.244 108.800 0.005 0.000 2.543 168 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.286 168 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.286 168 G C 0.553 175.461 174.900 0.013 0.000 1.153 168 G CA 0.150 45.256 45.100 0.009 0.000 0.968 168 G HN 0.564 nan 8.290 nan 0.000 0.544 169 R N 1.109 121.622 120.500 0.021 0.000 2.393 169 R HA 0.340 4.680 4.340 -0.000 0.000 0.244 169 R C 0.028 176.350 176.300 0.037 0.000 0.920 169 R CA 0.843 56.962 56.100 0.031 0.000 1.076 169 R CB -0.025 30.300 30.300 0.041 0.000 1.119 169 R HN 0.455 nan 8.270 nan 0.000 0.524 170 T N 0.266 114.835 114.554 0.026 0.000 2.767 170 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 170 T C 0.178 174.881 174.700 0.005 0.000 0.963 170 T CA -0.424 61.694 62.100 0.031 0.000 1.019 170 T CB 1.611 70.498 68.868 0.031 0.000 0.923 170 T HN 0.310 nan 8.240 nan 0.000 0.468 171 G N 1.342 110.139 108.800 -0.006 0.000 2.467 171 G HA2 0.410 4.370 3.960 -0.000 0.000 0.257 171 G HA3 0.410 4.370 3.960 -0.000 0.000 0.257 171 G C 0.818 175.698 174.900 -0.034 0.000 1.227 171 G CA -0.536 44.528 45.100 -0.060 0.000 0.835 171 G HN 0.763 nan 8.290 nan 0.000 0.556 172 T N -1.304 113.220 114.554 -0.049 0.000 3.132 172 T HA 0.210 4.560 4.350 -0.000 0.000 0.274 172 T C 0.368 175.042 174.700 -0.044 0.000 1.011 172 T CA -0.559 61.522 62.100 -0.032 0.000 0.899 172 T CB -0.202 68.650 68.868 -0.027 0.000 1.089 172 T HN 0.369 nan 8.240 nan 0.000 0.543 173 N N 1.052 119.710 118.700 -0.070 0.000 2.456 173 N HA 0.567 5.307 4.740 -0.000 0.000 0.296 173 N C -1.076 174.391 175.510 -0.072 0.000 1.102 173 N CA -0.519 52.484 53.050 -0.078 0.000 0.924 173 N CB 1.494 39.917 38.487 -0.107 0.000 1.186 173 N HN 0.010 nan 8.380 nan 0.000 0.492 174 T N 1.825 116.333 114.554 -0.077 0.000 2.809 174 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 174 T C -0.588 174.023 174.700 -0.149 0.000 0.992 174 T CA -0.531 61.516 62.100 -0.088 0.000 0.957 174 T CB 0.390 69.215 68.868 -0.072 0.000 0.942 174 T HN 0.146 nan 8.240 nan 0.000 0.439 175 L N 3.115 124.202 121.223 -0.226 0.000 2.334 175 L HA 0.820 5.159 4.340 -0.000 0.000 0.276 175 L C -0.747 175.750 176.870 -0.621 0.000 1.014 175 L CA -1.209 53.381 54.840 -0.416 0.000 0.815 175 L CB 1.983 43.742 42.059 -0.500 0.000 1.268 175 L HN 0.309 nan 8.230 nan 0.000 0.428 176 V N 2.363 121.882 119.914 -0.658 0.000 2.577 176 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 176 V C -0.959 174.780 176.094 -0.591 0.000 1.042 176 V CA -0.466 61.498 62.300 -0.561 0.000 0.872 176 V CB 1.762 33.428 31.823 -0.261 0.000 0.998 176 V HN 0.356 nan 8.190 nan 0.000 0.423 177 F N 2.897 122.815 119.950 -0.054 0.000 2.388 177 F HA 0.496 5.023 4.527 -0.000 0.000 0.358 177 F C 0.347 176.031 175.800 -0.193 0.000 1.122 177 F CA -1.133 56.793 58.000 -0.124 0.000 1.056 177 F CB 1.097 40.100 39.000 0.005 0.000 1.155 177 F HN 0.477 nan 8.300 nan 0.000 0.461 178 N N 2.535 121.112 118.700 -0.205 0.000 2.455 178 N HA 0.308 5.048 4.740 -0.000 0.000 0.280 178 N C -1.743 173.396 175.510 -0.619 0.000 1.055 178 N CA -0.246 52.630 53.050 -0.289 0.000 0.961 178 N CB 0.502 38.870 38.487 -0.199 0.000 1.121 178 N HN 0.383 nan 8.380 nan 0.000 0.476 179 Y N 2.220 122.242 120.300 -0.462 0.000 2.341 179 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 179 Y C 0.191 175.865 175.900 -0.376 0.000 0.965 179 Y CA -0.764 57.004 58.100 -0.553 0.000 1.108 179 Y CB 1.019 38.781 38.460 -1.163 0.000 1.180 179 Y HN 0.653 nan 8.280 nan 0.000 0.458 180 N N 1.873 120.533 118.700 -0.068 0.000 2.580 180 N HA -0.182 4.558 4.740 -0.000 0.000 0.301 180 N C -0.281 175.228 175.510 -0.002 0.000 1.276 180 N CA 0.561 53.607 53.050 -0.006 0.000 0.711 180 N CB -0.142 38.380 38.487 0.059 0.000 0.978 180 N HN 0.919 nan 8.380 nan 0.000 0.538 181 G N 0.000 108.796 108.800 -0.007 0.000 5.446 181 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 181 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 181 G CA 0.000 45.117 45.100 0.029 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925