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 3noo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVQIGFLLFP EVQQLDLTGP HDVLASLPDV QVHLIWKEPG PVVASSGLVL DATA SEQUENCE QATTSFADCP PLDVICIPGG TGVGALMEDP QALAFIRQQA ARARYVTSVA DATA SEQUENCE TGSLVLGAAG LLQGKRATTH WAYHELLAPL GAIPVHERVV RDGNLLTGGG DATA SEQUENCE ITAGIDFALT LAAELFDAAT AQRVQLQLEY APAPPFNAGS PDTAPASVVQ DATA SEQUENCE QARQRAADSL HKRREITLRA AARLAAG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.636 177.584 0.087 0.000 1.274 2 A CA 0.000 52.092 52.037 0.091 0.000 0.836 2 A CB 0.000 19.053 19.000 0.089 0.000 0.831 3 V N 3.450 123.430 119.914 0.111 0.000 2.508 3 V HA 0.240 4.352 4.120 -0.014 0.000 0.281 3 V C -0.007 176.156 176.094 0.115 0.000 1.041 3 V CA -0.083 62.274 62.300 0.095 0.000 1.016 3 V CB 1.083 32.972 31.823 0.110 0.000 0.984 3 V HN 0.751 nan 8.190 nan 0.000 0.478 4 Q N 5.302 125.168 119.800 0.110 0.000 2.322 4 Q HA 0.545 4.876 4.340 -0.014 0.000 0.256 4 Q C -0.653 175.431 176.000 0.139 0.000 0.960 4 Q CA 0.015 55.913 55.803 0.159 0.000 0.934 4 Q CB 1.925 30.744 28.738 0.135 0.000 1.200 4 Q HN 0.640 nan 8.270 nan 0.000 0.435 5 I N 1.007 121.685 120.570 0.180 0.000 2.436 5 I HA 0.562 4.724 4.170 -0.014 0.000 0.289 5 I C 0.224 176.420 176.117 0.132 0.000 1.010 5 I CA -0.881 60.467 61.300 0.079 0.000 1.098 5 I CB 2.340 40.361 38.000 0.035 0.000 1.266 5 I HN 0.493 nan 8.210 nan 0.000 0.434 6 G N 5.586 114.382 108.800 -0.005 0.000 2.643 6 G HA2 0.716 4.667 3.960 -0.014 0.000 0.305 6 G HA3 0.716 4.667 3.960 -0.014 0.000 0.305 6 G C -1.401 173.438 174.900 -0.101 0.000 1.387 6 G CA -0.319 44.843 45.100 0.102 0.000 0.982 6 G HN 0.309 nan 8.290 nan 0.000 0.501 7 F N 1.176 121.282 119.950 0.260 0.000 2.436 7 F HA 0.418 4.935 4.527 -0.015 0.000 0.340 7 F C 0.236 176.204 175.800 0.280 0.000 1.113 7 F CA -0.927 57.219 58.000 0.243 0.000 1.022 7 F CB 2.258 41.384 39.000 0.209 0.000 1.128 7 F HN 0.284 nan 8.300 nan 0.000 0.466 8 L N 4.946 126.451 121.223 0.469 0.000 2.418 8 L HA 0.321 4.653 4.340 -0.014 0.000 0.274 8 L C -0.811 176.298 176.870 0.398 0.000 1.135 8 L CA -0.208 54.939 54.840 0.512 0.000 0.870 8 L CB 0.363 42.763 42.059 0.567 0.000 1.154 8 L HN 0.535 nan 8.230 nan 0.000 0.462 9 L N 7.842 129.237 121.223 0.288 0.000 2.301 9 L HA 0.578 4.910 4.340 -0.014 0.000 0.278 9 L C -1.006 175.660 176.870 -0.341 0.000 1.022 9 L CA -0.240 54.564 54.840 -0.060 0.000 0.854 9 L CB 0.335 42.385 42.059 -0.015 0.000 1.226 9 L HN 0.469 nan 8.230 nan 0.000 0.429 10 F N 3.425 123.058 119.950 -0.528 0.000 2.593 10 F HA 0.898 5.427 4.527 0.003 0.000 0.320 10 F C -2.602 172.806 175.800 -0.653 0.000 1.060 10 F CA -3.282 54.077 58.000 -1.069 0.000 0.940 10 F CB 0.160 38.684 39.000 -0.795 0.000 1.268 10 F HN 0.242 nan 8.300 nan 0.000 0.475 11 P HA 0.069 nan 4.420 nan 0.000 0.262 11 P C -0.687 176.585 177.300 -0.046 0.000 1.182 11 P CA 0.763 63.742 63.100 -0.202 0.000 0.761 11 P CB 0.290 31.929 31.700 -0.102 0.000 0.795 12 E N -1.612 118.525 120.200 -0.105 0.000 3.181 12 E HA -0.175 4.167 4.350 -0.014 0.000 0.293 12 E C 0.154 176.706 176.600 -0.080 0.000 0.936 12 E CA -0.040 56.328 56.400 -0.055 0.000 0.975 12 E CB -1.666 28.041 29.700 0.013 0.000 1.496 12 E HN 0.271 nan 8.360 nan 0.000 0.429 13 V N 1.102 120.805 119.914 -0.352 0.000 2.872 13 V HA -0.042 4.070 4.120 -0.014 0.000 0.307 13 V C 0.582 176.518 176.094 -0.265 0.000 1.072 13 V CA 0.747 62.702 62.300 -0.575 0.000 1.148 13 V CB 1.391 32.576 31.823 -1.063 0.000 0.954 13 V HN 0.294 nan 8.190 nan 0.000 0.490 14 Q N 3.768 123.466 119.800 -0.170 0.000 2.381 14 Q HA 0.168 4.500 4.340 -0.014 0.000 0.243 14 Q C 0.951 176.874 176.000 -0.128 0.000 1.154 14 Q CA 0.365 56.107 55.803 -0.101 0.000 0.899 14 Q CB 1.105 29.822 28.738 -0.034 0.000 1.396 14 Q HN 0.903 nan 8.270 nan 0.000 0.485 15 Q N 3.209 122.924 119.800 -0.142 0.000 2.124 15 Q HA -0.199 4.132 4.340 -0.014 0.000 0.202 15 Q C 1.179 177.095 176.000 -0.139 0.000 0.977 15 Q CA 1.573 57.276 55.803 -0.168 0.000 0.850 15 Q CB -0.478 28.162 28.738 -0.164 0.000 0.901 15 Q HN 0.654 nan 8.270 nan 0.000 0.429 16 L N 1.126 122.293 121.223 -0.095 0.000 2.191 16 L HA -0.123 4.208 4.340 -0.014 0.000 0.212 16 L C 0.948 177.772 176.870 -0.076 0.000 1.103 16 L CA 1.897 56.688 54.840 -0.081 0.000 0.769 16 L CB -0.751 41.282 42.059 -0.043 0.000 0.908 16 L HN 0.127 nan 8.230 nan 0.000 0.438 17 D N -0.424 119.946 120.400 -0.050 0.000 2.158 17 D HA -0.258 4.373 4.640 -0.014 0.000 0.197 17 D C 2.176 178.456 176.300 -0.033 0.000 0.995 17 D CA 1.922 55.913 54.000 -0.013 0.000 0.846 17 D CB -0.128 40.691 40.800 0.033 0.000 0.941 17 D HN 0.481 nan 8.370 nan 0.000 0.456 18 L N 0.077 121.237 121.223 -0.105 0.000 2.145 18 L HA -0.054 4.277 4.340 -0.014 0.000 0.201 18 L C 2.254 178.889 176.870 -0.391 0.000 1.075 18 L CA 1.434 56.132 54.840 -0.237 0.000 0.773 18 L CB -0.488 41.428 42.059 -0.239 0.000 0.936 18 L HN 0.074 nan 8.230 nan 0.000 0.451 19 T N -3.038 111.348 114.554 -0.279 0.000 2.915 19 T HA -0.022 4.319 4.350 -0.014 0.000 0.269 19 T C 1.834 176.424 174.700 -0.184 0.000 1.071 19 T CA 0.715 62.657 62.100 -0.262 0.000 1.132 19 T CB -0.968 67.770 68.868 -0.217 0.000 0.878 19 T HN 0.433 nan 8.240 nan 0.000 0.479 20 G N 3.009 111.711 108.800 -0.163 0.000 2.484 20 G HA2 -0.100 3.852 3.960 -0.014 0.000 0.215 20 G HA3 -0.100 3.852 3.960 -0.014 0.000 0.215 20 G C -0.156 174.650 174.900 -0.156 0.000 1.219 20 G CA 0.882 45.889 45.100 -0.155 0.000 0.791 20 G HN 0.506 nan 8.290 nan 0.000 0.550 21 P HA -0.161 nan 4.420 nan 0.000 0.218 21 P C 1.378 178.711 177.300 0.056 0.000 1.149 21 P CA 1.372 64.456 63.100 -0.028 0.000 0.817 21 P CB -0.243 31.523 31.700 0.109 0.000 0.785 22 H N 0.726 119.630 119.070 -0.278 0.000 2.290 22 H HA -0.142 4.405 4.556 -0.015 0.000 0.298 22 H C 1.488 176.759 175.328 -0.095 0.000 1.087 22 H CA 1.960 57.842 56.048 -0.277 0.000 1.291 22 H CB -0.570 28.844 29.762 -0.579 0.000 1.369 22 H HN -0.042 nan 8.280 nan 0.000 0.492 23 D N -0.182 120.257 120.400 0.065 0.000 2.178 23 D HA -0.100 4.531 4.640 -0.014 0.000 0.202 23 D C 2.516 178.799 176.300 -0.029 0.000 0.974 23 D CA 0.735 54.757 54.000 0.037 0.000 0.841 23 D CB 0.022 40.817 40.800 -0.009 0.000 0.953 23 D HN 0.198 nan 8.370 nan 0.000 0.478 24 V N 0.517 120.395 119.914 -0.061 0.000 2.261 24 V HA -0.212 3.900 4.120 -0.014 0.000 0.246 24 V C 2.633 178.702 176.094 -0.042 0.000 1.047 24 V CA 1.213 63.471 62.300 -0.070 0.000 1.015 24 V CB -0.462 31.298 31.823 -0.106 0.000 0.642 24 V HN 0.227 nan 8.190 nan 0.000 0.446 25 L N 0.193 121.408 121.223 -0.013 0.000 2.141 25 L HA -0.069 4.262 4.340 -0.014 0.000 0.209 25 L C 2.586 179.430 176.870 -0.044 0.000 1.094 25 L CA 1.304 56.147 54.840 0.004 0.000 0.763 25 L CB -0.736 41.368 42.059 0.075 0.000 0.908 25 L HN 0.355 nan 8.230 nan 0.000 0.437 26 A N -0.880 121.878 122.820 -0.105 0.000 2.172 26 A HA -0.105 4.206 4.320 -0.014 0.000 0.216 26 A C 2.338 179.884 177.584 -0.062 0.000 1.154 26 A CA 1.420 53.392 52.037 -0.109 0.000 0.701 26 A CB -0.348 18.567 19.000 -0.142 0.000 0.789 26 A HN 0.361 nan 8.150 nan 0.000 0.465 27 S N -0.483 115.180 115.700 -0.062 0.000 2.562 27 S HA 0.217 4.679 4.470 -0.014 0.000 0.221 27 S C 0.641 175.175 174.600 -0.110 0.000 0.975 27 S CA -0.095 58.064 58.200 -0.067 0.000 0.918 27 S CB -0.291 62.874 63.200 -0.058 0.000 0.772 27 S HN 0.492 nan 8.310 nan 0.000 0.531 28 L N 2.668 123.806 121.223 -0.142 0.000 2.453 28 L HA 0.299 4.630 4.340 -0.014 0.000 0.261 28 L C -2.005 174.695 176.870 -0.284 0.000 1.179 28 L CA -2.109 52.558 54.840 -0.289 0.000 0.813 28 L CB 0.035 41.906 42.059 -0.314 0.000 1.110 28 L HN -0.001 nan 8.230 nan 0.000 0.466 29 P HA 0.031 nan 4.420 nan 0.000 0.274 29 P C -0.619 176.629 177.300 -0.085 0.000 1.237 29 P CA -0.193 62.769 63.100 -0.229 0.000 0.793 29 P CB 0.470 32.031 31.700 -0.231 0.000 0.977 30 D N -1.108 119.321 120.400 0.048 0.000 2.704 30 D HA -0.139 4.493 4.640 -0.014 0.000 0.232 30 D C -0.395 176.027 176.300 0.204 0.000 1.183 30 D CA 0.748 54.833 54.000 0.140 0.000 0.647 30 D CB -1.046 39.871 40.800 0.195 0.000 1.013 30 D HN 0.247 nan 8.370 nan 0.000 0.415 31 V N -1.558 118.430 119.914 0.124 0.000 2.864 31 V HA 0.759 4.870 4.120 -0.014 0.000 0.314 31 V C -0.405 175.721 176.094 0.054 0.000 1.073 31 V CA -0.872 61.497 62.300 0.116 0.000 0.956 31 V CB 2.146 34.034 31.823 0.109 0.000 1.023 31 V HN 0.192 nan 8.190 nan 0.000 0.435 32 Q N 2.051 121.882 119.800 0.052 0.000 2.309 32 Q HA 0.695 5.027 4.340 -0.014 0.000 0.270 32 Q C -1.950 174.017 176.000 -0.055 0.000 1.023 32 Q CA -0.587 55.203 55.803 -0.022 0.000 0.758 32 Q CB 2.279 31.012 28.738 -0.010 0.000 1.247 32 Q HN 0.848 nan 8.270 nan 0.000 0.455 33 V N 4.534 124.381 119.914 -0.113 0.000 2.435 33 V HA 0.436 4.548 4.120 -0.014 0.000 0.290 33 V C -0.361 175.703 176.094 -0.050 0.000 1.030 33 V CA -0.637 61.650 62.300 -0.021 0.000 0.881 33 V CB 1.416 33.177 31.823 -0.104 0.000 0.983 33 V HN 0.767 nan 8.190 nan 0.000 0.445 34 H N 4.807 124.018 119.070 0.235 0.000 2.492 34 H HA 0.563 5.111 4.556 -0.013 0.000 0.345 34 H C -0.930 174.605 175.328 0.345 0.000 1.136 34 H CA -0.646 55.552 56.048 0.251 0.000 1.202 34 H CB 2.501 32.387 29.762 0.207 0.000 1.524 34 H HN 0.415 nan 8.280 nan 0.000 0.506 35 L N 4.520 125.979 121.223 0.392 0.000 2.276 35 L HA 0.404 4.736 4.340 -0.014 0.000 0.286 35 L C -0.251 176.802 176.870 0.305 0.000 1.024 35 L CA -0.359 54.679 54.840 0.330 0.000 0.826 35 L CB 0.842 43.008 42.059 0.179 0.000 1.211 35 L HN 0.349 nan 8.230 nan 0.000 0.422 36 I N 3.182 123.964 120.570 0.352 0.000 2.404 36 I HA 0.441 4.603 4.170 -0.014 0.000 0.293 36 I C -0.525 175.855 176.117 0.438 0.000 0.992 36 I CA -0.282 61.223 61.300 0.341 0.000 1.149 36 I CB 1.845 40.066 38.000 0.368 0.000 1.315 36 I HN 0.641 nan 8.210 nan 0.000 0.446 37 W N 5.224 126.504 121.300 -0.034 0.000 3.018 37 W HA 0.293 4.939 4.660 -0.023 0.000 0.382 37 W C 0.161 176.228 176.519 -0.753 0.000 1.161 37 W CA -0.694 56.516 57.345 -0.225 0.000 1.144 37 W CB 1.666 31.061 29.460 -0.107 0.000 1.499 37 W HN 0.375 nan 8.180 nan 0.000 0.596 38 K N 0.261 119.510 120.400 -1.918 0.000 2.103 38 K HA -0.126 4.185 4.320 -0.014 0.000 0.207 38 K C 0.176 176.281 176.600 -0.825 0.000 1.048 38 K CA 1.409 56.626 56.287 -1.784 0.000 0.930 38 K CB 0.066 31.623 32.500 -1.571 0.000 0.716 38 K HN 0.116 nan 8.250 nan 0.000 0.444 39 E N -0.638 119.271 120.200 -0.485 0.000 2.408 39 E HA 0.303 4.644 4.350 -0.014 0.000 0.275 39 E C -2.728 173.844 176.600 -0.047 0.000 0.935 39 E CA -2.342 53.936 56.400 -0.203 0.000 0.775 39 E CB 1.872 31.490 29.700 -0.137 0.000 1.277 39 E HN -0.158 nan 8.360 nan 0.000 0.455 40 P HA 0.409 nan 4.420 nan 0.000 0.272 40 P C 0.059 177.386 177.300 0.045 0.000 1.230 40 P CA 0.184 63.309 63.100 0.042 0.000 0.788 40 P CB 0.647 32.369 31.700 0.037 0.000 0.949 41 G N 0.581 109.412 108.800 0.051 0.000 2.347 41 G HA2 0.074 4.026 3.960 -0.014 0.000 0.341 41 G HA3 0.074 4.026 3.960 -0.014 0.000 0.341 41 G C -3.356 171.561 174.900 0.028 0.000 1.287 41 G CA -0.940 44.181 45.100 0.035 0.000 0.984 41 G HN 0.447 nan 8.290 nan 0.000 0.526 42 P HA 0.489 nan 4.420 nan 0.000 0.271 42 P C -0.447 176.833 177.300 -0.033 0.000 1.216 42 P CA -0.094 62.995 63.100 -0.018 0.000 0.771 42 P CB 1.529 33.217 31.700 -0.020 0.000 0.864 43 V N 4.031 123.896 119.914 -0.081 0.000 2.577 43 V HA 0.211 4.322 4.120 -0.014 0.000 0.303 43 V C 0.089 176.092 176.094 -0.153 0.000 1.042 43 V CA -0.832 61.379 62.300 -0.150 0.000 0.872 43 V CB 2.398 34.070 31.823 -0.251 0.000 0.998 43 V HN 0.226 nan 8.190 nan 0.000 0.423 44 V N 4.230 124.059 119.914 -0.141 0.000 2.383 44 V HA 0.676 4.787 4.120 -0.014 0.000 0.275 44 V C 0.815 176.820 176.094 -0.149 0.000 1.036 44 V CA -0.276 61.952 62.300 -0.120 0.000 0.889 44 V CB 1.281 33.056 31.823 -0.079 0.000 0.985 44 V HN 1.029 nan 8.190 nan 0.000 0.459 45 A N 3.982 126.711 122.820 -0.152 0.000 2.327 45 A HA 0.402 4.713 4.320 -0.014 0.000 0.255 45 A C 1.660 179.177 177.584 -0.113 0.000 1.099 45 A CA 0.356 52.294 52.037 -0.165 0.000 0.801 45 A CB 0.217 19.120 19.000 -0.161 0.000 1.062 45 A HN 1.193 nan 8.150 nan 0.000 0.496 46 S N -0.166 115.472 115.700 -0.103 0.000 2.419 46 S HA -0.172 4.289 4.470 -0.014 0.000 0.233 46 S C 1.623 176.193 174.600 -0.050 0.000 1.016 46 S CA 1.702 59.865 58.200 -0.063 0.000 0.974 46 S CB -0.767 62.403 63.200 -0.050 0.000 0.786 46 S HN 1.466 nan 8.310 nan 0.000 0.492 47 S N 0.111 115.777 115.700 -0.056 0.000 2.562 47 S HA 0.449 4.911 4.470 -0.014 0.000 0.221 47 S C 1.684 176.258 174.600 -0.043 0.000 0.975 47 S CA 0.562 58.736 58.200 -0.043 0.000 0.918 47 S CB -0.479 62.694 63.200 -0.045 0.000 0.772 47 S HN 1.455 nan 8.310 nan 0.000 0.531 48 G N 0.820 109.588 108.800 -0.052 0.000 2.213 48 G HA2 -0.245 3.706 3.960 -0.014 0.000 0.236 48 G HA3 -0.245 3.706 3.960 -0.014 0.000 0.236 48 G C -0.024 174.842 174.900 -0.057 0.000 0.991 48 G CA 0.029 45.100 45.100 -0.049 0.000 0.629 48 G HN 0.670 nan 8.290 nan 0.000 0.517 49 L N 1.967 123.150 121.223 -0.066 0.000 2.499 49 L HA 0.511 4.843 4.340 -0.014 0.000 0.273 49 L C 0.463 177.281 176.870 -0.087 0.000 1.195 49 L CA -0.366 54.430 54.840 -0.074 0.000 0.882 49 L CB 0.840 42.851 42.059 -0.081 0.000 1.133 49 L HN 0.049 nan 8.230 nan 0.000 0.483 50 V N 6.803 126.669 119.914 -0.080 0.000 2.394 50 V HA 0.356 4.467 4.120 -0.014 0.000 0.282 50 V C 0.387 176.424 176.094 -0.095 0.000 1.031 50 V CA -0.428 61.822 62.300 -0.084 0.000 0.881 50 V CB 1.272 33.057 31.823 -0.062 0.000 0.982 50 V HN 0.640 nan 8.190 nan 0.000 0.451 51 L N 3.445 124.600 121.223 -0.114 0.000 2.335 51 L HA 0.684 5.016 4.340 -0.014 0.000 0.268 51 L C -0.369 176.448 176.870 -0.088 0.000 1.016 51 L CA -0.827 53.942 54.840 -0.119 0.000 0.805 51 L CB 1.695 43.659 42.059 -0.159 0.000 1.311 51 L HN 0.571 nan 8.230 nan 0.000 0.456 52 Q N 1.072 120.828 119.800 -0.073 0.000 2.320 52 Q HA 0.560 4.891 4.340 -0.014 0.000 0.268 52 Q C -0.965 175.035 176.000 -0.000 0.000 1.023 52 Q CA -0.385 55.399 55.803 -0.032 0.000 0.744 52 Q CB 1.860 30.582 28.738 -0.027 0.000 1.246 52 Q HN 0.624 nan 8.270 nan 0.000 0.462 53 A N 2.602 125.442 122.820 0.033 0.000 2.440 53 A HA 0.373 4.684 4.320 -0.014 0.000 0.251 53 A C 0.934 178.574 177.584 0.093 0.000 1.089 53 A CA 0.413 52.506 52.037 0.093 0.000 0.779 53 A CB 0.240 19.333 19.000 0.155 0.000 1.022 53 A HN 0.960 nan 8.150 nan 0.000 0.492 54 T N -1.084 113.546 114.554 0.127 0.000 3.037 54 T HA 0.234 4.576 4.350 -0.014 0.000 0.252 54 T C 0.489 175.276 174.700 0.145 0.000 1.073 54 T CA 1.002 63.176 62.100 0.125 0.000 1.091 54 T CB -0.039 68.912 68.868 0.139 0.000 0.935 54 T HN 0.602 nan 8.240 nan 0.000 0.488 55 T N 2.370 117.025 114.554 0.167 0.000 2.971 55 T HA 0.583 4.925 4.350 -0.014 0.000 0.304 55 T C -0.378 174.372 174.700 0.083 0.000 1.038 55 T CA -0.812 61.384 62.100 0.160 0.000 1.007 55 T CB 1.970 70.991 68.868 0.255 0.000 1.055 55 T HN 0.453 nan 8.240 nan 0.000 0.451 56 S N 1.906 117.618 115.700 0.021 0.000 2.614 56 S HA 0.446 4.908 4.470 -0.014 0.000 0.265 56 S C 0.936 175.521 174.600 -0.025 0.000 1.303 56 S CA -0.631 57.516 58.200 -0.090 0.000 1.000 56 S CB 0.171 63.311 63.200 -0.101 0.000 0.935 56 S HN 0.369 nan 8.310 nan 0.000 0.551 57 F N 0.992 120.743 119.950 -0.331 0.000 2.091 57 F HA -0.055 4.462 4.527 -0.016 0.000 0.299 57 F C 2.851 178.619 175.800 -0.054 0.000 1.103 57 F CA 0.853 58.584 58.000 -0.449 0.000 1.228 57 F CB -1.810 36.869 39.000 -0.534 0.000 0.984 57 F HN 0.776 nan 8.300 nan 0.000 0.477 58 A N -0.295 122.604 122.820 0.132 0.000 1.933 58 A HA -0.172 4.140 4.320 -0.014 0.000 0.218 58 A C 1.787 179.426 177.584 0.092 0.000 1.175 58 A CA 2.044 54.142 52.037 0.102 0.000 0.628 58 A CB -0.659 18.365 19.000 0.041 0.000 0.814 58 A HN 0.283 nan 8.150 nan 0.000 0.444 59 D N -1.507 118.939 120.400 0.077 0.000 2.350 59 D HA 0.088 4.719 4.640 -0.014 0.000 0.213 59 D C 0.335 176.678 176.300 0.072 0.000 1.031 59 D CA -0.038 54.002 54.000 0.067 0.000 0.861 59 D CB -0.423 40.411 40.800 0.057 0.000 0.926 59 D HN 0.324 nan 8.370 nan 0.000 0.520 60 C N 3.609 122.973 119.300 0.106 0.000 2.632 60 C HA 0.234 4.685 4.460 -0.014 0.000 0.415 60 C C -1.758 173.240 174.990 0.014 0.000 1.332 60 C CA -1.341 57.711 59.018 0.057 0.000 1.874 60 C CB -0.027 27.855 27.740 0.237 0.000 2.596 60 C HN 0.152 nan 8.230 nan 0.000 0.590 61 P HA 0.286 nan 4.420 nan 0.000 0.274 61 P C -2.753 174.517 177.300 -0.051 0.000 1.256 61 P CA -1.383 61.690 63.100 -0.044 0.000 0.795 61 P CB -0.428 31.254 31.700 -0.030 0.000 1.038 62 P HA 0.111 nan 4.420 nan 0.000 0.262 62 P C -0.381 176.890 177.300 -0.047 0.000 1.199 62 P CA 0.624 63.690 63.100 -0.057 0.000 0.763 62 P CB 0.083 31.756 31.700 -0.045 0.000 0.790 63 L N 3.483 124.667 121.223 -0.065 0.000 2.334 63 L HA 0.217 4.549 4.340 -0.014 0.000 0.277 63 L C 1.407 178.263 176.870 -0.024 0.000 1.075 63 L CA -0.242 54.578 54.840 -0.033 0.000 0.804 63 L CB 0.780 42.815 42.059 -0.041 0.000 1.174 63 L HN 0.355 nan 8.230 nan 0.000 0.438 64 D N 1.252 121.659 120.400 0.012 0.000 2.162 64 D HA 0.004 4.636 4.640 -0.014 0.000 0.203 64 D C 0.128 176.468 176.300 0.066 0.000 0.967 64 D CA 1.299 55.315 54.000 0.026 0.000 0.840 64 D CB 0.644 41.473 40.800 0.049 0.000 0.972 64 D HN 0.160 nan 8.370 nan 0.000 0.482 65 V N 1.716 121.663 119.914 0.054 0.000 2.577 65 V HA 0.371 4.482 4.120 -0.014 0.000 0.303 65 V C -0.301 175.769 176.094 -0.040 0.000 1.042 65 V CA -0.798 61.529 62.300 0.046 0.000 0.872 65 V CB 2.795 34.629 31.823 0.018 0.000 0.998 65 V HN -0.054 nan 8.190 nan 0.000 0.423 66 I N 4.287 124.831 120.570 -0.044 0.000 2.474 66 I HA 0.725 4.887 4.170 -0.014 0.000 0.294 66 I C -0.945 175.133 176.117 -0.065 0.000 1.005 66 I CA -0.272 60.989 61.300 -0.065 0.000 1.113 66 I CB 1.488 39.460 38.000 -0.047 0.000 1.289 66 I HN 0.794 nan 8.210 nan 0.000 0.436 67 C N 8.646 127.890 119.300 -0.092 0.000 2.397 67 C HA 0.570 5.021 4.460 -0.014 0.000 0.325 67 C C -0.824 174.281 174.990 0.192 0.000 1.201 67 C CA -0.674 58.362 59.018 0.030 0.000 1.377 67 C CB 0.659 28.354 27.740 -0.075 0.000 2.038 67 C HN 0.571 nan 8.230 nan 0.000 0.457 68 I N 8.749 129.455 120.570 0.226 0.000 2.306 68 I HA 0.379 4.540 4.170 -0.014 0.000 0.288 68 I C -1.758 174.553 176.117 0.324 0.000 1.036 68 I CA -2.600 58.872 61.300 0.287 0.000 1.221 68 I CB 0.866 38.984 38.000 0.197 0.000 1.385 68 I HN 0.502 nan 8.210 nan 0.000 0.472 69 P HA 0.277 nan 4.420 nan 0.000 0.277 69 P C 0.135 177.649 177.300 0.357 0.000 1.271 69 P CA -0.033 63.240 63.100 0.288 0.000 0.795 69 P CB 1.555 33.344 31.700 0.148 0.000 1.101 70 G N -1.929 107.011 108.800 0.234 0.000 2.736 70 G HA2 0.669 4.621 3.960 -0.014 0.000 0.229 70 G HA3 0.669 4.621 3.960 -0.014 0.000 0.229 70 G C -0.069 174.941 174.900 0.183 0.000 1.380 70 G CA -0.523 44.699 45.100 0.205 0.000 1.040 70 G HN 0.847 nan 8.290 nan 0.000 0.568 71 G N -2.828 106.009 108.800 0.060 0.000 2.462 71 G HA2 0.132 4.083 3.960 -0.014 0.000 0.685 71 G HA3 0.132 4.083 3.960 -0.014 0.000 0.685 71 G C 0.749 175.663 174.900 0.023 0.000 1.295 71 G CA 0.446 45.557 45.100 0.020 0.000 0.941 71 G HN 1.027 nan 8.290 nan 0.000 0.554 72 T N 0.556 115.113 114.554 0.005 0.000 2.721 72 T HA -0.089 4.252 4.350 -0.014 0.000 0.268 72 T C 2.552 177.277 174.700 0.041 0.000 1.038 72 T CA 2.806 64.908 62.100 0.003 0.000 1.145 72 T CB -0.611 68.260 68.868 0.006 0.000 0.858 72 T HN 1.616 nan 8.240 nan 0.000 0.459 73 G N 0.496 109.383 108.800 0.145 0.000 2.559 73 G HA2 -0.069 3.883 3.960 -0.014 0.000 0.216 73 G HA3 -0.069 3.883 3.960 -0.014 0.000 0.216 73 G C 1.580 176.475 174.900 -0.007 0.000 1.126 73 G CA 0.289 45.499 45.100 0.184 0.000 0.778 73 G HN 0.441 nan 8.290 nan 0.000 0.543 74 V N 1.446 121.331 119.914 -0.048 0.000 2.392 74 V HA -0.120 3.991 4.120 -0.014 0.000 0.249 74 V C 3.095 179.093 176.094 -0.160 0.000 1.059 74 V CA 1.961 64.125 62.300 -0.226 0.000 1.051 74 V CB -0.824 30.907 31.823 -0.153 0.000 0.658 74 V HN 0.426 nan 8.190 nan 0.000 0.455 75 G N -0.251 108.493 108.800 -0.093 0.000 2.446 75 G HA2 -0.273 3.678 3.960 -0.014 0.000 0.217 75 G HA3 -0.273 3.678 3.960 -0.014 0.000 0.217 75 G C 1.781 176.653 174.900 -0.046 0.000 1.168 75 G CA 1.155 46.220 45.100 -0.058 0.000 0.771 75 G HN 0.618 nan 8.290 nan 0.000 0.551 76 A N 0.431 123.230 122.820 -0.035 0.000 1.902 76 A HA 0.111 4.422 4.320 -0.014 0.000 0.217 76 A C 2.452 180.026 177.584 -0.016 0.000 1.181 76 A CA 1.271 53.305 52.037 -0.006 0.000 0.623 76 A CB -0.443 18.574 19.000 0.028 0.000 0.818 76 A HN 0.353 nan 8.150 nan 0.000 0.443 77 L N -1.103 120.070 121.223 -0.083 0.000 2.079 77 L HA -0.203 4.128 4.340 -0.014 0.000 0.210 77 L C 2.664 179.501 176.870 -0.055 0.000 1.081 77 L CA 1.440 56.228 54.840 -0.086 0.000 0.752 77 L CB -0.425 41.459 42.059 -0.292 0.000 0.896 77 L HN 0.453 nan 8.230 nan 0.000 0.433 78 M N -0.951 118.606 119.600 -0.071 0.000 2.539 78 M HA -0.145 4.326 4.480 -0.014 0.000 0.261 78 M C 0.487 176.773 176.300 -0.024 0.000 1.069 78 M CA 1.360 56.630 55.300 -0.049 0.000 1.081 78 M CB -0.013 32.555 32.600 -0.054 0.000 1.412 78 M HN 0.197 nan 8.290 nan 0.000 0.482 79 E N -0.301 119.892 120.200 -0.012 0.000 3.157 79 E HA 0.079 4.421 4.350 -0.014 0.000 0.203 79 E C -0.625 175.984 176.600 0.016 0.000 0.982 79 E CA -0.117 56.283 56.400 0.000 0.000 1.217 79 E CB 0.455 30.155 29.700 0.000 0.000 1.123 79 E HN 0.084 nan 8.360 nan 0.000 0.457 80 D N 1.307 121.722 120.400 0.025 0.000 2.462 80 D HA 0.165 4.797 4.640 -0.014 0.000 0.249 80 D C -1.921 174.403 176.300 0.040 0.000 1.117 80 D CA -2.395 51.634 54.000 0.048 0.000 0.900 80 D CB 1.537 42.393 40.800 0.093 0.000 1.039 80 D HN -0.115 nan 8.370 nan 0.000 0.516 81 P HA -0.165 nan 4.420 nan 0.000 0.216 81 P C 1.391 178.707 177.300 0.027 0.000 1.150 81 P CA 0.997 64.108 63.100 0.018 0.000 0.837 81 P CB 0.381 32.088 31.700 0.012 0.000 0.786 82 Q N -0.479 119.348 119.800 0.046 0.000 2.050 82 Q HA -0.196 4.136 4.340 -0.014 0.000 0.202 82 Q C 2.051 178.102 176.000 0.085 0.000 0.980 82 Q CA 1.982 57.832 55.803 0.078 0.000 0.840 82 Q CB -0.619 28.171 28.738 0.087 0.000 0.898 82 Q HN 0.114 nan 8.270 nan 0.000 0.424 83 A N 0.664 123.555 122.820 0.118 0.000 1.902 83 A HA -0.146 4.165 4.320 -0.014 0.000 0.217 83 A C 2.061 179.657 177.584 0.020 0.000 1.181 83 A CA 1.175 53.270 52.037 0.097 0.000 0.623 83 A CB -0.674 18.467 19.000 0.236 0.000 0.818 83 A HN 0.435 nan 8.150 nan 0.000 0.443 84 L N -0.858 120.378 121.223 0.021 0.000 2.093 84 L HA -0.163 4.169 4.340 -0.014 0.000 0.208 84 L C 3.077 179.925 176.870 -0.036 0.000 1.085 84 L CA 0.960 55.795 54.840 -0.008 0.000 0.755 84 L CB -0.582 41.471 42.059 -0.009 0.000 0.904 84 L HN 0.434 nan 8.230 nan 0.000 0.435 85 A N 0.043 122.844 122.820 -0.031 0.000 1.902 85 A HA -0.264 4.047 4.320 -0.014 0.000 0.217 85 A C 2.183 179.711 177.584 -0.093 0.000 1.181 85 A CA 1.476 53.483 52.037 -0.049 0.000 0.623 85 A CB -0.817 18.170 19.000 -0.021 0.000 0.818 85 A HN 0.398 nan 8.150 nan 0.000 0.443 86 F N 0.824 120.596 119.950 -0.298 0.000 2.095 86 F HA -0.190 4.325 4.527 -0.020 0.000 0.298 86 F C 1.938 177.560 175.800 -0.297 0.000 1.104 86 F CA 1.890 59.630 58.000 -0.433 0.000 1.232 86 F CB -0.272 38.094 39.000 -1.056 0.000 0.987 86 F HN 0.190 nan 8.300 nan 0.000 0.475 87 I N 0.095 120.523 120.570 -0.237 0.000 2.226 87 I HA -0.293 3.869 4.170 -0.014 0.000 0.245 87 I C 2.591 178.560 176.117 -0.246 0.000 1.100 87 I CA 1.307 62.469 61.300 -0.230 0.000 1.374 87 I CB -0.526 37.445 38.000 -0.049 0.000 1.057 87 I HN 0.095 nan 8.210 nan 0.000 0.413 88 R N 0.446 120.836 120.500 -0.184 0.000 2.081 88 R HA -0.191 4.140 4.340 -0.014 0.000 0.235 88 R C 2.339 178.522 176.300 -0.195 0.000 1.131 88 R CA 1.460 57.467 56.100 -0.155 0.000 0.960 88 R CB -0.327 29.908 30.300 -0.109 0.000 0.856 88 R HN 0.489 nan 8.270 nan 0.000 0.436 89 Q N -0.053 119.598 119.800 -0.249 0.000 2.084 89 Q HA -0.175 4.156 4.340 -0.014 0.000 0.202 89 Q C 2.239 178.063 176.000 -0.294 0.000 0.978 89 Q CA 1.225 56.880 55.803 -0.246 0.000 0.844 89 Q CB 0.052 28.642 28.738 -0.247 0.000 0.898 89 Q HN 0.272 nan 8.270 nan 0.000 0.426 90 Q N -0.140 119.392 119.800 -0.447 0.000 2.083 90 Q HA -0.057 4.274 4.340 -0.014 0.000 0.198 90 Q C 2.130 177.987 176.000 -0.239 0.000 0.969 90 Q CA 1.377 56.946 55.803 -0.389 0.000 0.838 90 Q CB -0.295 28.108 28.738 -0.559 0.000 0.900 90 Q HN 0.388 nan 8.270 nan 0.000 0.436 91 A N 1.065 123.756 122.820 -0.214 0.000 2.019 91 A HA -0.064 4.248 4.320 -0.014 0.000 0.219 91 A C 2.280 179.787 177.584 -0.128 0.000 1.164 91 A CA 1.582 53.531 52.037 -0.146 0.000 0.644 91 A CB -0.496 18.430 19.000 -0.123 0.000 0.805 91 A HN 0.348 nan 8.150 nan 0.000 0.449 92 A N -0.176 122.564 122.820 -0.133 0.000 1.972 92 A HA -0.122 4.190 4.320 -0.014 0.000 0.219 92 A C 2.134 179.655 177.584 -0.104 0.000 1.169 92 A CA 1.683 53.654 52.037 -0.109 0.000 0.635 92 A CB -0.226 18.712 19.000 -0.105 0.000 0.810 92 A HN 0.567 nan 8.150 nan 0.000 0.446 93 R N -1.056 119.376 120.500 -0.113 0.000 2.419 93 R HA 0.435 4.767 4.340 -0.014 0.000 0.235 93 R C 0.732 176.969 176.300 -0.105 0.000 0.899 93 R CA 0.500 56.539 56.100 -0.102 0.000 1.048 93 R CB 0.063 30.307 30.300 -0.093 0.000 1.182 93 R HN 0.325 nan 8.270 nan 0.000 0.544 94 A N 1.471 124.223 122.820 -0.112 0.000 2.462 94 A HA 0.105 4.416 4.320 -0.014 0.000 0.243 94 A C 0.880 178.385 177.584 -0.133 0.000 1.076 94 A CA -0.180 51.797 52.037 -0.101 0.000 0.773 94 A CB 0.384 19.331 19.000 -0.088 0.000 1.010 94 A HN 0.318 nan 8.150 nan 0.000 0.493 95 R N 0.245 120.657 120.500 -0.146 0.000 2.115 95 R HA -0.018 4.314 4.340 -0.014 0.000 0.226 95 R C -0.832 175.120 176.300 -0.580 0.000 1.100 95 R CA 1.167 57.070 56.100 -0.328 0.000 0.980 95 R CB -0.035 30.087 30.300 -0.296 0.000 0.875 95 R HN 0.743 nan 8.270 nan 0.000 0.445 96 Y N -1.218 119.038 120.300 -0.072 0.000 2.457 96 Y HA 0.379 4.919 4.550 -0.016 0.000 0.343 96 Y C -0.861 174.981 175.900 -0.096 0.000 0.994 96 Y CA -1.008 57.042 58.100 -0.083 0.000 1.031 96 Y CB 2.399 40.814 38.460 -0.074 0.000 1.246 96 Y HN -0.368 nan 8.280 nan 0.000 0.449 97 V N 3.042 122.978 119.914 0.037 0.000 2.409 97 V HA 0.716 4.827 4.120 -0.014 0.000 0.291 97 V C -0.315 175.746 176.094 -0.056 0.000 1.020 97 V CA -0.543 61.744 62.300 -0.022 0.000 0.848 97 V CB 1.622 33.415 31.823 -0.051 0.000 0.990 97 V HN 0.895 nan 8.190 nan 0.000 0.430 98 T N 1.196 115.714 114.554 -0.059 0.000 2.883 98 T HA 0.903 5.244 4.350 -0.014 0.000 0.296 98 T C -0.505 174.204 174.700 0.017 0.000 1.117 98 T CA -0.407 61.606 62.100 -0.144 0.000 1.006 98 T CB 2.243 70.944 68.868 -0.280 0.000 1.191 98 T HN 0.965 nan 8.240 nan 0.000 0.508 99 S N -0.223 115.515 115.700 0.065 0.000 2.565 99 S HA 0.739 5.201 4.470 -0.014 0.000 0.269 99 S C -1.526 173.283 174.600 0.348 0.000 1.153 99 S CA -0.827 57.499 58.200 0.210 0.000 0.835 99 S CB 1.368 64.641 63.200 0.122 0.000 1.122 99 S HN 0.962 nan 8.310 nan 0.000 0.462 100 V N 1.695 121.798 119.914 0.314 0.000 2.604 100 V HA 0.886 4.997 4.120 -0.014 0.000 0.305 100 V C 1.052 177.268 176.094 0.203 0.000 1.043 100 V CA 0.209 62.678 62.300 0.282 0.000 0.888 100 V CB 0.415 32.371 31.823 0.222 0.000 0.995 100 V HN 2.134 nan 8.190 nan 0.000 0.429 101 A N 4.060 127.001 122.820 0.201 0.000 5.483 101 A HA -0.288 4.023 4.320 -0.014 0.000 0.309 101 A C 1.628 179.284 177.584 0.121 0.000 1.898 101 A CA 1.868 54.022 52.037 0.196 0.000 0.716 101 A CB -2.126 16.989 19.000 0.191 0.000 1.309 101 A HN 1.968 nan 8.150 nan 0.000 0.380 102 T N -1.224 113.343 114.554 0.021 0.000 3.160 102 T HA 0.350 4.691 4.350 -0.014 0.000 0.257 102 T C 1.767 176.455 174.700 -0.020 0.000 1.147 102 T CA 1.455 63.505 62.100 -0.083 0.000 1.064 102 T CB -0.813 67.853 68.868 -0.337 0.000 0.949 102 T HN 1.973 nan 8.240 nan 0.000 0.526 103 G N 2.184 111.026 108.800 0.070 0.000 2.462 103 G HA2 -0.236 3.715 3.960 -0.014 0.000 0.220 103 G HA3 -0.236 3.715 3.960 -0.014 0.000 0.220 103 G C 1.834 176.764 174.900 0.050 0.000 1.121 103 G CA 1.064 46.220 45.100 0.094 0.000 0.758 103 G HN 0.722 nan 8.290 nan 0.000 0.559 104 S N 0.524 116.249 115.700 0.042 0.000 2.423 104 S HA 0.041 4.503 4.470 -0.014 0.000 0.231 104 S C 2.221 176.810 174.600 -0.019 0.000 1.014 104 S CA 0.766 58.972 58.200 0.011 0.000 0.965 104 S CB -0.301 62.903 63.200 0.006 0.000 0.785 104 S HN 0.328 nan 8.310 nan 0.000 0.495 105 L N 1.078 122.281 121.223 -0.034 0.000 2.201 105 L HA -0.023 4.308 4.340 -0.014 0.000 0.212 105 L C 2.501 179.341 176.870 -0.050 0.000 1.105 105 L CA 0.630 55.441 54.840 -0.048 0.000 0.775 105 L CB -0.754 41.264 42.059 -0.068 0.000 0.913 105 L HN 0.254 nan 8.230 nan 0.000 0.440 106 V N 0.092 119.974 119.914 -0.052 0.000 2.323 106 V HA -0.249 3.862 4.120 -0.014 0.000 0.244 106 V C 2.438 178.512 176.094 -0.033 0.000 1.041 106 V CA 1.395 63.662 62.300 -0.055 0.000 1.025 106 V CB -0.394 31.384 31.823 -0.074 0.000 0.656 106 V HN 0.326 nan 8.190 nan 0.000 0.451 107 L N 0.678 121.889 121.223 -0.020 0.000 2.043 107 L HA -0.162 4.169 4.340 -0.014 0.000 0.212 107 L C 2.672 179.522 176.870 -0.032 0.000 1.075 107 L CA 1.923 56.748 54.840 -0.024 0.000 0.752 107 L CB -1.292 40.755 42.059 -0.020 0.000 0.891 107 L HN 0.493 nan 8.230 nan 0.000 0.432 108 G N -0.400 108.379 108.800 -0.034 0.000 2.459 108 G HA2 -0.269 3.682 3.960 -0.014 0.000 0.217 108 G HA3 -0.269 3.682 3.960 -0.014 0.000 0.217 108 G C 1.757 176.637 174.900 -0.033 0.000 1.183 108 G CA 0.836 45.915 45.100 -0.035 0.000 0.776 108 G HN 0.480 nan 8.290 nan 0.000 0.552 109 A N 0.920 123.720 122.820 -0.034 0.000 2.024 109 A HA 0.284 4.595 4.320 -0.014 0.000 0.220 109 A C 2.623 180.190 177.584 -0.029 0.000 1.164 109 A CA 2.097 54.115 52.037 -0.031 0.000 0.643 109 A CB -0.521 18.459 19.000 -0.034 0.000 0.806 109 A HN 0.865 nan 8.150 nan 0.000 0.451 110 A N -1.862 120.938 122.820 -0.032 0.000 2.235 110 A HA 0.400 4.711 4.320 -0.014 0.000 0.208 110 A C 1.770 179.331 177.584 -0.038 0.000 1.172 110 A CA 1.213 53.230 52.037 -0.035 0.000 0.786 110 A CB -0.887 18.090 19.000 -0.039 0.000 0.804 110 A HN 1.897 nan 8.150 nan 0.000 0.479 111 G N -1.404 107.375 108.800 -0.035 0.000 2.132 111 G HA2 -0.217 3.734 3.960 -0.014 0.000 0.234 111 G HA3 -0.217 3.734 3.960 -0.014 0.000 0.234 111 G C 0.518 175.395 174.900 -0.039 0.000 0.989 111 G CA 0.382 45.461 45.100 -0.035 0.000 0.676 111 G HN 0.484 nan 8.290 nan 0.000 0.522 112 L N -0.556 120.642 121.223 -0.042 0.000 2.607 112 L HA 0.411 4.742 4.340 -0.014 0.000 0.228 112 L C 1.975 178.820 176.870 -0.042 0.000 1.123 112 L CA 0.159 54.971 54.840 -0.046 0.000 0.890 112 L CB 0.160 42.189 42.059 -0.051 0.000 1.103 112 L HN 0.269 nan 8.230 nan 0.000 0.468 113 L N -0.694 120.506 121.223 -0.039 0.000 2.857 113 L HA 0.180 4.512 4.340 -0.014 0.000 0.249 113 L C 0.392 177.242 176.870 -0.034 0.000 1.172 113 L CA -0.164 54.654 54.840 -0.038 0.000 0.980 113 L CB 0.181 42.215 42.059 -0.040 0.000 1.299 113 L HN 0.209 nan 8.230 nan 0.000 0.535 114 Q N 1.378 121.159 119.800 -0.032 0.000 2.244 114 Q HA 0.119 4.451 4.340 -0.014 0.000 0.278 114 Q C 1.165 177.150 176.000 -0.025 0.000 1.093 114 Q CA 0.865 56.652 55.803 -0.027 0.000 0.916 114 Q CB 0.785 29.508 28.738 -0.026 0.000 1.159 114 Q HN 0.477 nan 8.270 nan 0.000 0.384 115 G N 2.856 111.643 108.800 -0.022 0.000 2.155 115 G HA2 -0.235 3.716 3.960 -0.014 0.000 0.257 115 G HA3 -0.235 3.716 3.960 -0.014 0.000 0.257 115 G C -0.025 174.863 174.900 -0.020 0.000 0.983 115 G CA 0.069 45.158 45.100 -0.019 0.000 0.676 115 G HN 0.390 nan 8.290 nan 0.000 0.528 116 K N 0.345 120.731 120.400 -0.025 0.000 2.159 116 K HA 0.431 4.743 4.320 -0.014 0.000 0.266 116 K C 0.747 177.333 176.600 -0.025 0.000 0.975 116 K CA -0.838 55.434 56.287 -0.026 0.000 0.865 116 K CB 1.244 33.725 32.500 -0.033 0.000 1.087 116 K HN 0.333 nan 8.250 nan 0.000 0.446 117 R N 0.945 121.434 120.500 -0.018 0.000 2.489 117 R HA 0.375 4.706 4.340 -0.014 0.000 0.287 117 R C -0.126 176.161 176.300 -0.021 0.000 1.053 117 R CA 0.041 56.133 56.100 -0.013 0.000 1.036 117 R CB 0.566 30.866 30.300 -0.001 0.000 0.966 117 R HN 0.695 nan 8.270 nan 0.000 0.432 118 A N 1.759 124.561 122.820 -0.030 0.000 2.610 118 A HA 0.575 4.887 4.320 -0.014 0.000 0.291 118 A C -0.928 176.622 177.584 -0.057 0.000 1.086 118 A CA -0.589 51.424 52.037 -0.039 0.000 0.677 118 A CB 2.259 21.225 19.000 -0.057 0.000 1.278 118 A HN 0.549 nan 8.150 nan 0.000 0.414 119 T N -0.868 113.671 114.554 -0.025 0.000 2.858 119 T HA 0.874 5.215 4.350 -0.014 0.000 0.285 119 T C -0.368 174.317 174.700 -0.025 0.000 1.052 119 T CA 0.401 62.494 62.100 -0.012 0.000 1.009 119 T CB 1.910 70.891 68.868 0.189 0.000 1.241 119 T HN 1.568 nan 8.240 nan 0.000 0.542 120 T N -0.474 114.102 114.554 0.035 0.000 2.665 120 T HA 0.316 4.658 4.350 -0.014 0.000 0.303 120 T C -1.467 173.407 174.700 0.290 0.000 1.334 120 T CA -0.605 61.566 62.100 0.120 0.000 1.011 120 T CB 0.678 69.567 68.868 0.035 0.000 1.573 120 T HN 0.738 nan 8.240 nan 0.000 0.492 121 H N 2.201 121.389 119.070 0.196 0.000 3.064 121 H HA -0.014 4.534 4.556 -0.014 0.000 0.329 121 H C 1.585 177.093 175.328 0.299 0.000 1.020 121 H CA 1.055 57.249 56.048 0.243 0.000 1.402 121 H CB 0.374 30.240 29.762 0.173 0.000 1.379 121 H HN 0.775 nan 8.280 nan 0.000 0.594 122 W N 4.317 125.585 121.300 -0.053 0.000 2.331 122 W HA -0.167 4.488 4.660 -0.009 0.000 0.291 122 W C 1.169 177.833 176.519 0.242 0.000 1.214 122 W CA 0.962 58.371 57.345 0.107 0.000 1.228 122 W CB -1.126 28.300 29.460 -0.056 0.000 1.135 122 W HN 0.609 nan 8.180 nan 0.000 0.537 123 A N -0.193 122.231 122.820 -0.660 0.000 2.168 123 A HA -0.046 4.265 4.320 -0.014 0.000 0.215 123 A C 1.004 178.275 177.584 -0.522 0.000 1.152 123 A CA 0.784 52.273 52.037 -0.913 0.000 0.716 123 A CB -0.984 17.273 19.000 -1.238 0.000 0.794 123 A HN 0.458 nan 8.150 nan 0.000 0.465 124 Y N -2.886 117.420 120.300 0.010 0.000 2.612 124 Y HA 0.177 4.717 4.550 -0.016 0.000 0.250 124 Y C 1.775 177.727 175.900 0.086 0.000 1.175 124 Y CA -0.434 57.681 58.100 0.025 0.000 1.205 124 Y CB -0.109 38.347 38.460 -0.007 0.000 1.201 124 Y HN 0.451 nan 8.280 nan 0.000 0.532 125 H N 1.802 120.976 119.070 0.173 0.000 2.421 125 H HA -0.134 4.416 4.556 -0.009 0.000 0.298 125 H C 1.627 177.016 175.328 0.101 0.000 1.087 125 H CA 1.856 57.992 56.048 0.148 0.000 1.330 125 H CB 0.370 30.255 29.762 0.205 0.000 1.388 125 H HN 0.682 nan 8.280 nan 0.000 0.526 126 E N 0.631 120.956 120.200 0.209 0.000 2.401 126 E HA -0.107 4.234 4.350 -0.014 0.000 0.199 126 E C 1.626 178.267 176.600 0.068 0.000 1.023 126 E CA 0.499 56.979 56.400 0.133 0.000 0.859 126 E CB -0.248 29.516 29.700 0.108 0.000 0.780 126 E HN 0.459 nan 8.360 nan 0.000 0.523 127 L N 0.506 121.765 121.223 0.059 0.000 2.558 127 L HA 0.090 4.421 4.340 -0.014 0.000 0.225 127 L C 2.108 178.974 176.870 -0.008 0.000 1.128 127 L CA -0.053 54.806 54.840 0.032 0.000 0.868 127 L CB -0.133 41.964 42.059 0.064 0.000 1.006 127 L HN 0.163 nan 8.230 nan 0.000 0.454 128 L N 0.073 121.267 121.223 -0.048 0.000 2.044 128 L HA -0.110 4.221 4.340 -0.014 0.000 0.205 128 L C 2.927 179.768 176.870 -0.048 0.000 1.075 128 L CA 1.236 56.026 54.840 -0.084 0.000 0.747 128 L CB -0.606 41.341 42.059 -0.188 0.000 0.903 128 L HN 0.249 nan 8.230 nan 0.000 0.435 129 A N 0.482 123.286 122.820 -0.026 0.000 1.908 129 A HA -0.128 4.184 4.320 -0.014 0.000 0.218 129 A C -0.065 177.515 177.584 -0.007 0.000 1.181 129 A CA 1.685 53.716 52.037 -0.009 0.000 0.627 129 A CB -1.874 17.134 19.000 0.012 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.445 130 P HA -0.080 nan 4.420 nan 0.000 0.221 130 P C 0.857 178.150 177.300 -0.013 0.000 1.145 130 P CA 0.803 63.900 63.100 -0.006 0.000 0.795 130 P CB -0.096 31.602 31.700 -0.004 0.000 0.775 131 L N -2.356 118.855 121.223 -0.019 0.000 2.611 131 L HA 0.291 4.623 4.340 -0.014 0.000 0.229 131 L C 1.495 178.351 176.870 -0.025 0.000 1.137 131 L CA 0.547 55.373 54.840 -0.023 0.000 0.901 131 L CB -0.777 41.264 42.059 -0.029 0.000 1.098 131 L HN 0.125 nan 8.230 nan 0.000 0.456 132 G N -0.281 108.507 108.800 -0.021 0.000 2.195 132 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.246 132 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.246 132 G C 0.447 175.333 174.900 -0.023 0.000 0.984 132 G CA -0.018 45.070 45.100 -0.020 0.000 0.633 132 G HN 0.484 nan 8.290 nan 0.000 0.525 133 A N -0.233 122.569 122.820 -0.031 0.000 2.313 133 A HA 0.725 5.036 4.320 -0.014 0.000 0.261 133 A C 0.417 177.984 177.584 -0.028 0.000 1.090 133 A CA 0.035 52.050 52.037 -0.037 0.000 0.807 133 A CB 0.327 19.292 19.000 -0.058 0.000 1.055 133 A HN 0.818 nan 8.150 nan 0.000 0.492 134 I N 2.594 123.149 120.570 -0.025 0.000 2.291 134 I HA 0.249 4.410 4.170 -0.014 0.000 0.290 134 I C -2.013 174.091 176.117 -0.022 0.000 1.050 134 I CA -1.828 59.464 61.300 -0.012 0.000 1.245 134 I CB 1.255 39.254 38.000 -0.002 0.000 1.405 134 I HN 0.412 nan 8.210 nan 0.000 0.478 135 P HA 0.144 nan 4.420 nan 0.000 0.271 135 P C -0.707 176.602 177.300 0.016 0.000 1.216 135 P CA -0.055 63.018 63.100 -0.046 0.000 0.771 135 P CB 1.431 33.120 31.700 -0.017 0.000 0.864 136 V N 4.147 124.088 119.914 0.046 0.000 2.577 136 V HA 0.197 4.309 4.120 -0.014 0.000 0.303 136 V C 0.183 176.318 176.094 0.067 0.000 1.042 136 V CA -0.558 61.774 62.300 0.052 0.000 0.872 136 V CB 1.577 33.436 31.823 0.060 0.000 0.998 136 V HN 0.562 nan 8.190 nan 0.000 0.423 137 H N 4.130 123.263 119.070 0.105 0.000 2.726 137 H HA 0.514 5.063 4.556 -0.013 0.000 0.244 137 H C -0.292 175.056 175.328 0.033 0.000 1.669 137 H CA 0.022 56.059 56.048 -0.018 0.000 1.293 137 H CB 0.531 30.209 29.762 -0.140 0.000 1.640 137 H HN 0.690 nan 8.280 nan 0.000 0.553 138 E N 0.418 120.714 120.200 0.160 0.000 2.408 138 E HA 0.287 4.628 4.350 -0.014 0.000 0.275 138 E C 0.596 177.277 176.600 0.134 0.000 0.935 138 E CA -0.910 55.565 56.400 0.124 0.000 0.775 138 E CB 2.443 32.204 29.700 0.102 0.000 1.277 138 E HN 0.257 nan 8.360 nan 0.000 0.455 139 R N -0.128 120.442 120.500 0.117 0.000 2.083 139 R HA -0.041 4.291 4.340 -0.014 0.000 0.237 139 R C 0.328 176.723 176.300 0.159 0.000 1.137 139 R CA 1.095 57.273 56.100 0.130 0.000 0.951 139 R CB 0.067 30.434 30.300 0.111 0.000 0.851 139 R HN 0.167 nan 8.270 nan 0.000 0.434 140 V N 1.028 121.031 119.914 0.148 0.000 2.623 140 V HA 0.281 4.392 4.120 -0.014 0.000 0.304 140 V C -0.689 175.466 176.094 0.102 0.000 1.054 140 V CA -0.720 61.675 62.300 0.158 0.000 0.882 140 V CB 2.277 34.221 31.823 0.201 0.000 1.002 140 V HN -0.163 nan 8.190 nan 0.000 0.424 141 V N 5.187 125.144 119.914 0.071 0.000 2.448 141 V HA 0.604 4.716 4.120 -0.014 0.000 0.295 141 V C -0.083 176.014 176.094 0.004 0.000 1.025 141 V CA -0.684 61.642 62.300 0.043 0.000 0.859 141 V CB 1.891 33.742 31.823 0.046 0.000 0.988 141 V HN 0.872 nan 8.190 nan 0.000 0.431 142 R N 2.737 123.241 120.500 0.007 0.000 2.562 142 R HA 0.571 4.902 4.340 -0.014 0.000 0.298 142 R C -1.548 174.749 176.300 -0.004 0.000 0.961 142 R CA -0.493 55.602 56.100 -0.008 0.000 0.881 142 R CB 1.474 31.779 30.300 0.008 0.000 1.159 142 R HN 0.728 nan 8.270 nan 0.000 0.450 143 D N 3.429 123.820 120.400 -0.015 0.000 2.358 143 D HA 0.303 4.935 4.640 -0.014 0.000 0.253 143 D C 0.489 176.775 176.300 -0.022 0.000 1.288 143 D CA 0.862 54.852 54.000 -0.016 0.000 0.950 143 D CB 1.259 42.047 40.800 -0.020 0.000 1.197 143 D HN 0.805 nan 8.370 nan 0.000 0.550 144 G N 4.620 113.409 108.800 -0.018 0.000 2.591 144 G HA2 -0.362 3.590 3.960 -0.014 0.000 0.298 144 G HA3 -0.362 3.590 3.960 -0.014 0.000 0.298 144 G C 0.800 175.684 174.900 -0.026 0.000 1.195 144 G CA 0.496 45.578 45.100 -0.030 0.000 0.989 144 G HN 0.629 nan 8.290 nan 0.000 0.551 145 N N 0.818 119.482 118.700 -0.060 0.000 2.322 145 N HA 0.274 5.006 4.740 -0.014 0.000 0.194 145 N C 0.630 176.132 175.510 -0.013 0.000 1.126 145 N CA 0.638 53.645 53.050 -0.072 0.000 0.845 145 N CB 0.259 38.612 38.487 -0.223 0.000 0.976 145 N HN 0.769 nan 8.380 nan 0.000 0.475 146 L N 0.881 122.085 121.223 -0.032 0.000 2.264 146 L HA 0.486 4.817 4.340 -0.014 0.000 0.289 146 L C -1.313 175.509 176.870 -0.080 0.000 1.044 146 L CA -0.536 54.272 54.840 -0.053 0.000 0.807 146 L CB 0.721 42.748 42.059 -0.054 0.000 1.192 146 L HN -0.047 nan 8.230 nan 0.000 0.425 147 L N 4.820 125.939 121.223 -0.173 0.000 2.376 147 L HA 0.672 5.003 4.340 -0.014 0.000 0.275 147 L C -0.082 176.564 176.870 -0.374 0.000 0.987 147 L CA -0.198 54.462 54.840 -0.301 0.000 0.828 147 L CB 2.068 43.822 42.059 -0.507 0.000 1.249 147 L HN 0.737 nan 8.230 nan 0.000 0.409 148 T N -0.659 113.787 114.554 -0.180 0.000 2.863 148 T HA 0.929 5.270 4.350 -0.014 0.000 0.285 148 T C -0.155 174.603 174.700 0.096 0.000 1.009 148 T CA -0.788 61.286 62.100 -0.043 0.000 0.989 148 T CB 2.015 70.882 68.868 -0.002 0.000 1.004 148 T HN 0.730 nan 8.240 nan 0.000 0.455 149 G N -0.167 108.788 108.800 0.258 0.000 2.638 149 G HA2 0.581 4.532 3.960 -0.014 0.000 0.302 149 G HA3 0.581 4.532 3.960 -0.014 0.000 0.302 149 G C 0.571 175.620 174.900 0.250 0.000 1.365 149 G CA -0.440 44.835 45.100 0.292 0.000 0.987 149 G HN 0.997 nan 8.290 nan 0.000 0.495 150 G N 0.577 109.509 108.800 0.221 0.000 2.426 150 G HA2 0.357 4.309 3.960 -0.014 0.000 0.214 150 G HA3 0.357 4.309 3.960 -0.014 0.000 0.214 150 G C 0.974 176.000 174.900 0.210 0.000 1.156 150 G CA 0.809 46.043 45.100 0.223 0.000 0.802 150 G HN 0.964 nan 8.290 nan 0.000 0.534 151 G N -0.393 108.516 108.800 0.180 0.000 2.539 151 G HA2 0.362 4.314 3.960 -0.014 0.000 0.258 151 G HA3 0.362 4.314 3.960 -0.014 0.000 0.258 151 G C 0.799 175.786 174.900 0.146 0.000 1.202 151 G CA -0.540 44.656 45.100 0.160 0.000 0.851 151 G HN 0.164 nan 8.290 nan 0.000 0.556 152 I N 0.312 120.967 120.570 0.141 0.000 2.361 152 I HA -0.135 4.027 4.170 -0.014 0.000 0.251 152 I C 2.434 178.580 176.117 0.049 0.000 1.133 152 I CA 1.857 63.220 61.300 0.105 0.000 1.413 152 I CB 0.245 38.307 38.000 0.104 0.000 1.073 152 I HN 0.551 nan 8.210 nan 0.000 0.424 153 T N -2.277 112.303 114.554 0.044 0.000 3.145 153 T HA 0.403 4.744 4.350 -0.014 0.000 0.255 153 T C 1.538 176.211 174.700 -0.045 0.000 1.039 153 T CA 0.222 62.318 62.100 -0.006 0.000 0.928 153 T CB 0.318 69.207 68.868 0.034 0.000 1.029 153 T HN 0.263 nan 8.240 nan 0.000 0.554 154 A N 1.691 124.502 122.820 -0.015 0.000 1.972 154 A HA 0.222 4.534 4.320 -0.014 0.000 0.219 154 A C 2.498 179.861 177.584 -0.369 0.000 1.169 154 A CA 1.455 53.479 52.037 -0.022 0.000 0.635 154 A CB -1.404 17.682 19.000 0.144 0.000 0.810 154 A HN 0.611 nan 8.150 nan 0.000 0.446 155 G N -0.007 108.435 108.800 -0.596 0.000 2.443 155 G HA2 -0.148 3.804 3.960 -0.014 0.000 0.219 155 G HA3 -0.148 3.804 3.960 -0.014 0.000 0.219 155 G C 1.461 175.926 174.900 -0.725 0.000 1.131 155 G CA 1.009 45.376 45.100 -1.223 0.000 0.775 155 G HN 0.511 nan 8.290 nan 0.000 0.547 156 I N 0.998 121.326 120.570 -0.403 0.000 2.179 156 I HA -0.144 4.018 4.170 -0.014 0.000 0.242 156 I C 2.264 178.209 176.117 -0.287 0.000 1.088 156 I CA 1.242 62.322 61.300 -0.367 0.000 1.357 156 I CB -0.196 37.525 38.000 -0.466 0.000 1.051 156 I HN 0.053 nan 8.210 nan 0.000 0.409 157 D N 1.194 121.494 120.400 -0.167 0.000 2.097 157 D HA -0.176 4.456 4.640 -0.014 0.000 0.197 157 D C 2.033 178.367 176.300 0.057 0.000 0.984 157 D CA 1.488 55.499 54.000 0.018 0.000 0.826 157 D CB -0.409 40.454 40.800 0.105 0.000 0.973 157 D HN 0.446 nan 8.370 nan 0.000 0.460 158 F N 0.939 120.910 119.950 0.034 0.000 2.407 158 F HA 0.270 4.788 4.527 -0.015 0.000 0.299 158 F C 2.105 177.894 175.800 -0.019 0.000 1.097 158 F CA 0.286 58.293 58.000 0.013 0.000 1.422 158 F CB -0.993 38.019 39.000 0.019 0.000 1.067 158 F HN -0.097 nan 8.300 nan 0.000 0.539 159 A N 1.768 124.610 122.820 0.036 0.000 1.940 159 A HA -0.078 4.234 4.320 -0.014 0.000 0.219 159 A C 2.316 179.923 177.584 0.037 0.000 1.176 159 A CA 1.836 53.902 52.037 0.049 0.000 0.631 159 A CB -1.221 17.756 19.000 -0.039 0.000 0.814 159 A HN 0.537 nan 8.150 nan 0.000 0.446 160 L N -0.911 120.326 121.223 0.024 0.000 2.093 160 L HA -0.146 4.185 4.340 -0.014 0.000 0.208 160 L C 2.777 179.683 176.870 0.059 0.000 1.085 160 L CA 1.636 56.502 54.840 0.043 0.000 0.755 160 L CB -0.866 41.230 42.059 0.061 0.000 0.904 160 L HN 0.340 nan 8.230 nan 0.000 0.435 161 T N 0.422 115.021 114.554 0.074 0.000 2.684 161 T HA -0.180 4.162 4.350 -0.014 0.000 0.267 161 T C 1.973 176.669 174.700 -0.007 0.000 1.036 161 T CA 1.310 63.442 62.100 0.053 0.000 1.148 161 T CB -0.289 68.625 68.868 0.076 0.000 0.863 161 T HN 0.189 nan 8.240 nan 0.000 0.436 162 L N 0.799 121.988 121.223 -0.057 0.000 2.042 162 L HA -0.150 4.182 4.340 -0.014 0.000 0.210 162 L C 3.077 179.913 176.870 -0.057 0.000 1.076 162 L CA 1.332 56.043 54.840 -0.214 0.000 0.749 162 L CB -0.774 41.145 42.059 -0.234 0.000 0.893 162 L HN 0.254 nan 8.230 nan 0.000 0.432 163 A N 0.102 122.950 122.820 0.046 0.000 1.908 163 A HA -0.207 4.104 4.320 -0.014 0.000 0.218 163 A C 2.535 180.226 177.584 0.180 0.000 1.181 163 A CA 1.907 54.039 52.037 0.157 0.000 0.627 163 A CB -0.726 18.333 19.000 0.099 0.000 0.818 163 A HN 0.422 nan 8.150 nan 0.000 0.445 164 A N -0.421 122.460 122.820 0.101 0.000 1.930 164 A HA -0.143 4.169 4.320 -0.014 0.000 0.217 164 A C 1.938 179.574 177.584 0.086 0.000 1.175 164 A CA 1.602 53.697 52.037 0.097 0.000 0.627 164 A CB -0.413 18.629 19.000 0.070 0.000 0.815 164 A HN 0.657 nan 8.150 nan 0.000 0.443 165 E N -0.371 119.864 120.200 0.058 0.000 2.122 165 E HA 0.009 4.350 4.350 -0.014 0.000 0.190 165 E C 1.887 178.509 176.600 0.036 0.000 0.977 165 E CA 0.635 57.074 56.400 0.066 0.000 0.820 165 E CB -0.183 29.583 29.700 0.111 0.000 0.770 165 E HN 0.590 nan 8.360 nan 0.000 0.462 166 L N -0.274 120.946 121.223 -0.006 0.000 2.093 166 L HA -0.097 4.234 4.340 -0.014 0.000 0.208 166 L C 1.426 177.982 176.870 -0.524 0.000 1.085 166 L CA 1.044 55.760 54.840 -0.208 0.000 0.755 166 L CB -0.079 41.861 42.059 -0.198 0.000 0.904 166 L HN 0.063 nan 8.230 nan 0.000 0.435 167 F N -1.146 118.823 119.950 0.032 0.000 2.138 167 F HA 0.220 4.739 4.527 -0.015 0.000 0.212 167 F C -0.112 175.703 175.800 0.026 0.000 1.162 167 F CA -0.551 57.465 58.000 0.026 0.000 1.251 167 F CB -0.030 38.981 39.000 0.019 0.000 1.676 167 F HN -0.006 nan 8.300 nan 0.000 0.409 168 D N -1.526 119.018 120.400 0.240 0.000 2.671 168 D HA 0.436 5.068 4.640 -0.014 0.000 0.273 168 D C 0.137 176.502 176.300 0.108 0.000 1.264 168 D CA -0.242 53.835 54.000 0.130 0.000 0.788 168 D CB 0.814 41.675 40.800 0.103 0.000 1.324 168 D HN 0.340 nan 8.370 nan 0.000 0.424 169 A N 0.261 123.126 122.820 0.076 0.000 1.933 169 A HA 0.182 4.493 4.320 -0.014 0.000 0.218 169 A C 2.134 179.751 177.584 0.054 0.000 1.175 169 A CA 2.443 54.517 52.037 0.062 0.000 0.628 169 A CB -1.260 17.770 19.000 0.050 0.000 0.814 169 A HN 0.818 nan 8.150 nan 0.000 0.444 170 A N -0.967 121.883 122.820 0.050 0.000 1.940 170 A HA -0.102 4.210 4.320 -0.014 0.000 0.219 170 A C 2.295 179.898 177.584 0.031 0.000 1.176 170 A CA 2.325 54.384 52.037 0.037 0.000 0.631 170 A CB -1.185 17.835 19.000 0.034 0.000 0.814 170 A HN 0.430 nan 8.150 nan 0.000 0.446 171 T N 0.114 114.692 114.554 0.042 0.000 2.737 171 T HA 0.029 4.371 4.350 -0.014 0.000 0.265 171 T C 2.266 176.967 174.700 0.002 0.000 1.038 171 T CA 1.490 63.595 62.100 0.009 0.000 1.144 171 T CB -0.446 68.432 68.868 0.017 0.000 0.866 171 T HN 0.597 nan 8.240 nan 0.000 0.434 172 A N 1.439 124.282 122.820 0.038 0.000 1.908 172 A HA -0.196 4.116 4.320 -0.014 0.000 0.218 172 A C 2.271 179.876 177.584 0.035 0.000 1.181 172 A CA 1.664 53.724 52.037 0.039 0.000 0.627 172 A CB -0.682 18.355 19.000 0.061 0.000 0.818 172 A HN 0.554 nan 8.150 nan 0.000 0.445 173 Q N -1.199 118.623 119.800 0.036 0.000 2.119 173 Q HA -0.152 4.180 4.340 -0.014 0.000 0.201 173 Q C 2.365 178.379 176.000 0.025 0.000 0.972 173 Q CA 1.425 57.249 55.803 0.035 0.000 0.847 173 Q CB -0.181 28.576 28.738 0.032 0.000 0.903 173 Q HN 0.700 nan 8.270 nan 0.000 0.433 174 R N 0.377 120.884 120.500 0.012 0.000 2.081 174 R HA -0.143 4.189 4.340 -0.014 0.000 0.235 174 R C 2.084 178.383 176.300 -0.002 0.000 1.131 174 R CA 1.249 57.350 56.100 0.001 0.000 0.960 174 R CB -0.126 30.167 30.300 -0.012 0.000 0.856 174 R HN 0.096 nan 8.270 nan 0.000 0.436 175 V N 1.141 121.049 119.914 -0.009 0.000 2.343 175 V HA -0.274 3.837 4.120 -0.014 0.000 0.247 175 V C 2.515 178.620 176.094 0.019 0.000 1.051 175 V CA 2.149 64.442 62.300 -0.012 0.000 1.036 175 V CB -0.635 31.170 31.823 -0.031 0.000 0.654 175 V HN 0.495 nan 8.190 nan 0.000 0.451 176 Q N -0.698 119.130 119.800 0.046 0.000 2.096 176 Q HA -0.257 4.075 4.340 -0.014 0.000 0.204 176 Q C 2.239 178.286 176.000 0.078 0.000 0.982 176 Q CA 2.048 57.910 55.803 0.098 0.000 0.850 176 Q CB -0.148 28.663 28.738 0.122 0.000 0.901 176 Q HN 0.555 nan 8.270 nan 0.000 0.422 177 L N 0.676 121.925 121.223 0.044 0.000 2.072 177 L HA -0.156 4.176 4.340 -0.014 0.000 0.205 177 L C 2.129 179.013 176.870 0.024 0.000 1.079 177 L CA 1.771 56.628 54.840 0.029 0.000 0.752 177 L CB -0.391 41.679 42.059 0.017 0.000 0.906 177 L HN 0.217 nan 8.230 nan 0.000 0.436 178 Q N -0.753 119.057 119.800 0.017 0.000 2.124 178 Q HA -0.148 4.183 4.340 -0.014 0.000 0.202 178 Q C 2.138 178.147 176.000 0.016 0.000 0.977 178 Q CA 1.690 57.498 55.803 0.009 0.000 0.850 178 Q CB -0.189 28.547 28.738 -0.004 0.000 0.901 178 Q HN 0.523 nan 8.270 nan 0.000 0.429 179 L N 0.160 121.400 121.223 0.028 0.000 2.418 179 L HA 0.004 4.336 4.340 -0.014 0.000 0.218 179 L C 0.560 177.467 176.870 0.063 0.000 1.125 179 L CA 0.161 55.024 54.840 0.038 0.000 0.835 179 L CB -0.127 41.954 42.059 0.036 0.000 0.953 179 L HN 0.320 nan 8.230 nan 0.000 0.454 180 E N 0.504 120.743 120.200 0.064 0.000 2.230 180 E HA -0.312 4.029 4.350 -0.014 0.000 0.206 180 E C -0.440 176.219 176.600 0.099 0.000 1.309 180 E CA -0.025 56.410 56.400 0.057 0.000 0.697 180 E CB -1.015 28.703 29.700 0.029 0.000 1.146 180 E HN 0.390 nan 8.360 nan 0.000 0.363 181 Y N 0.423 120.718 120.300 -0.008 0.000 2.585 181 Y HA 0.453 4.995 4.550 -0.014 0.000 0.354 181 Y C -0.076 175.821 175.900 -0.005 0.000 1.024 181 Y CA -0.215 57.880 58.100 -0.008 0.000 1.321 181 Y CB 0.610 39.065 38.460 -0.009 0.000 1.151 181 Y HN 0.263 nan 8.280 nan 0.000 0.525 182 A N 8.233 130.852 122.820 -0.335 0.000 3.409 182 A HA 0.406 4.717 4.320 -0.014 0.000 0.282 182 A C -2.599 174.822 177.584 -0.272 0.000 1.064 182 A CA -1.085 50.769 52.037 -0.304 0.000 0.889 182 A CB -0.495 18.425 19.000 -0.133 0.000 1.251 182 A HN 0.593 nan 8.150 nan 0.000 0.538 183 P HA 0.519 nan 4.420 nan 0.000 0.271 183 P C -0.242 176.985 177.300 -0.122 0.000 1.218 183 P CA 0.060 63.042 63.100 -0.196 0.000 0.780 183 P CB 1.362 32.948 31.700 -0.190 0.000 0.901 184 A N 2.594 125.374 122.820 -0.067 0.000 3.124 184 A HA 0.464 4.776 4.320 -0.014 0.000 0.295 184 A C -2.530 175.031 177.584 -0.039 0.000 1.199 184 A CA -0.884 51.120 52.037 -0.056 0.000 0.845 184 A CB -0.464 18.500 19.000 -0.060 0.000 1.381 184 A HN 0.363 nan 8.150 nan 0.000 0.537 185 P HA 0.312 nan 4.420 nan 0.000 0.268 185 P C -1.639 175.629 177.300 -0.053 0.000 1.205 185 P CA -0.768 62.333 63.100 -0.000 0.000 0.771 185 P CB 0.743 32.465 31.700 0.037 0.000 0.858 186 P HA 0.119 nan 4.420 nan 0.000 0.245 186 P C -0.464 176.473 177.300 -0.605 0.000 1.206 186 P CA 0.593 63.491 63.100 -0.337 0.000 0.781 186 P CB 0.328 31.792 31.700 -0.393 0.000 0.994 187 F N -0.530 119.418 119.950 -0.005 0.000 2.620 187 F HA 0.425 4.944 4.527 -0.014 0.000 0.320 187 F C 0.923 176.715 175.800 -0.012 0.000 1.069 187 F CA -1.072 56.923 58.000 -0.008 0.000 0.953 187 F CB 0.874 39.872 39.000 -0.004 0.000 1.322 187 F HN -0.386 nan 8.300 nan 0.000 0.479 188 N N 0.549 119.363 118.700 0.189 0.000 2.535 188 N HA 0.377 5.109 4.740 -0.014 0.000 0.294 188 N C -0.374 175.166 175.510 0.050 0.000 1.408 188 N CA 0.099 53.198 53.050 0.081 0.000 0.927 188 N CB 0.508 39.020 38.487 0.041 0.000 1.276 188 N HN 0.620 nan 8.380 nan 0.000 0.505 189 A N -0.979 121.878 122.820 0.061 0.000 2.574 189 A HA 0.441 4.753 4.320 -0.014 0.000 0.283 189 A C 1.474 179.036 177.584 -0.036 0.000 1.270 189 A CA -0.102 51.928 52.037 -0.012 0.000 0.945 189 A CB -0.244 18.738 19.000 -0.029 0.000 1.127 189 A HN 0.282 nan 8.150 nan 0.000 0.522 190 G N -0.733 108.059 108.800 -0.014 0.000 3.088 190 G HA2 0.302 4.254 3.960 -0.014 0.000 0.212 190 G HA3 0.302 4.254 3.960 -0.014 0.000 0.212 190 G C 0.468 175.317 174.900 -0.085 0.000 1.173 190 G CA 0.821 45.914 45.100 -0.012 0.000 0.779 190 G HN 0.526 nan 8.290 nan 0.000 0.540 191 S N -0.161 115.441 115.700 -0.164 0.000 2.536 191 S HA 0.572 5.033 4.470 -0.014 0.000 0.287 191 S C -1.883 172.463 174.600 -0.423 0.000 1.101 191 S CA -1.432 56.611 58.200 -0.261 0.000 0.950 191 S CB 2.476 65.585 63.200 -0.151 0.000 1.056 191 S HN -0.079 nan 8.310 nan 0.000 0.481 192 P HA 0.035 nan 4.420 nan 0.000 0.234 192 P C 0.171 177.254 177.300 -0.362 0.000 1.167 192 P CA 0.724 63.409 63.100 -0.692 0.000 0.763 192 P CB 0.109 31.238 31.700 -0.952 0.000 0.835 193 D N -0.559 119.682 120.400 -0.264 0.000 2.323 193 D HA -0.034 4.598 4.640 -0.014 0.000 0.209 193 D C 1.759 177.978 176.300 -0.134 0.000 0.973 193 D CA 1.453 55.350 54.000 -0.173 0.000 0.874 193 D CB -0.060 40.658 40.800 -0.137 0.000 0.930 193 D HN 0.327 nan 8.370 nan 0.000 0.521 194 T N -2.913 111.557 114.554 -0.139 0.000 2.959 194 T HA 0.451 4.792 4.350 -0.014 0.000 0.254 194 T C 0.925 175.573 174.700 -0.087 0.000 1.003 194 T CA -0.191 61.854 62.100 -0.091 0.000 0.950 194 T CB 0.461 69.290 68.868 -0.064 0.000 1.090 194 T HN 0.022 nan 8.240 nan 0.000 0.503 195 A N 2.951 125.694 122.820 -0.128 0.000 2.386 195 A HA 0.615 4.927 4.320 -0.014 0.000 0.248 195 A C -2.299 175.231 177.584 -0.089 0.000 1.082 195 A CA -1.219 50.754 52.037 -0.108 0.000 0.789 195 A CB -0.453 18.454 19.000 -0.155 0.000 1.025 195 A HN 0.292 nan 8.150 nan 0.000 0.490 196 P HA 0.188 nan 4.420 nan 0.000 0.268 196 P C 0.830 178.097 177.300 -0.054 0.000 1.208 196 P CA 0.619 63.690 63.100 -0.048 0.000 0.777 196 P CB 0.652 32.331 31.700 -0.035 0.000 0.875 197 A N 2.373 125.167 122.820 -0.043 0.000 1.908 197 A HA -0.214 4.098 4.320 -0.014 0.000 0.218 197 A C 2.165 179.735 177.584 -0.023 0.000 1.181 197 A CA 2.386 54.401 52.037 -0.037 0.000 0.627 197 A CB -1.732 17.252 19.000 -0.026 0.000 0.818 197 A HN 0.631 nan 8.150 nan 0.000 0.445 198 S N -0.511 115.178 115.700 -0.017 0.000 2.402 198 S HA -0.103 4.358 4.470 -0.014 0.000 0.229 198 S C 1.712 176.310 174.600 -0.003 0.000 1.021 198 S CA 1.367 59.563 58.200 -0.007 0.000 0.974 198 S CB -0.840 62.355 63.200 -0.009 0.000 0.800 198 S HN 0.254 nan 8.310 nan 0.000 0.484 199 V N 1.739 121.642 119.914 -0.017 0.000 2.358 199 V HA -0.103 4.008 4.120 -0.014 0.000 0.246 199 V C 2.657 178.758 176.094 0.011 0.000 1.047 199 V CA 1.443 63.735 62.300 -0.013 0.000 1.035 199 V CB -0.753 31.044 31.823 -0.044 0.000 0.658 199 V HN 0.447 nan 8.190 nan 0.000 0.452 200 V N -0.049 119.850 119.914 -0.025 0.000 2.287 200 V HA -0.344 3.767 4.120 -0.014 0.000 0.248 200 V C 2.456 178.616 176.094 0.111 0.000 1.053 200 V CA 2.238 64.530 62.300 -0.014 0.000 1.027 200 V CB -0.826 30.934 31.823 -0.106 0.000 0.646 200 V HN 0.598 nan 8.190 nan 0.000 0.447 201 Q N -0.517 119.323 119.800 0.066 0.000 2.079 201 Q HA -0.246 4.086 4.340 -0.014 0.000 0.200 201 Q C 2.347 178.396 176.000 0.082 0.000 0.974 201 Q CA 1.613 57.462 55.803 0.077 0.000 0.840 201 Q CB -0.224 28.538 28.738 0.041 0.000 0.898 201 Q HN 0.686 nan 8.270 nan 0.000 0.430 202 Q N 0.221 120.061 119.800 0.067 0.000 2.079 202 Q HA -0.110 4.221 4.340 -0.014 0.000 0.200 202 Q C 2.153 178.207 176.000 0.091 0.000 0.974 202 Q CA 1.252 57.090 55.803 0.059 0.000 0.840 202 Q CB -0.169 28.591 28.738 0.037 0.000 0.898 202 Q HN 0.388 nan 8.270 nan 0.000 0.430 203 A N 1.229 124.138 122.820 0.149 0.000 1.898 203 A HA -0.206 4.106 4.320 -0.014 0.000 0.216 203 A C 2.024 179.721 177.584 0.189 0.000 1.181 203 A CA 1.458 53.625 52.037 0.218 0.000 0.620 203 A CB -0.476 18.758 19.000 0.389 0.000 0.819 203 A HN 0.230 nan 8.150 nan 0.000 0.442 204 R N -1.133 119.505 120.500 0.231 0.000 2.081 204 R HA -0.165 4.167 4.340 -0.014 0.000 0.235 204 R C 2.385 178.702 176.300 0.027 0.000 1.131 204 R CA 1.564 57.730 56.100 0.109 0.000 0.960 204 R CB -0.263 30.137 30.300 0.167 0.000 0.856 204 R HN 0.478 nan 8.270 nan 0.000 0.436 205 Q N 0.928 120.756 119.800 0.047 0.000 2.096 205 Q HA -0.167 4.164 4.340 -0.014 0.000 0.204 205 Q C 1.997 178.002 176.000 0.009 0.000 0.982 205 Q CA 1.728 57.544 55.803 0.021 0.000 0.850 205 Q CB -0.076 28.676 28.738 0.023 0.000 0.901 205 Q HN 0.366 nan 8.270 nan 0.000 0.422 206 R N -0.638 119.875 120.500 0.022 0.000 2.120 206 R HA -0.050 4.281 4.340 -0.014 0.000 0.234 206 R C 1.923 178.219 176.300 -0.006 0.000 1.123 206 R CA 1.126 57.235 56.100 0.015 0.000 0.975 206 R CB -0.164 30.156 30.300 0.033 0.000 0.866 206 R HN 0.165 nan 8.270 nan 0.000 0.446 207 A N 0.212 123.007 122.820 -0.041 0.000 2.251 207 A HA 0.238 4.550 4.320 -0.014 0.000 0.209 207 A C 2.001 179.521 177.584 -0.107 0.000 1.187 207 A CA 0.692 52.668 52.037 -0.102 0.000 0.823 207 A CB -0.050 18.795 19.000 -0.257 0.000 0.846 207 A HN 0.327 nan 8.150 nan 0.000 0.486 208 A N 0.334 123.117 122.820 -0.062 0.000 1.898 208 A HA -0.140 4.172 4.320 -0.014 0.000 0.216 208 A C 1.704 179.290 177.584 0.003 0.000 1.181 208 A CA 1.713 53.723 52.037 -0.045 0.000 0.620 208 A CB -0.339 18.647 19.000 -0.023 0.000 0.819 208 A HN 0.394 nan 8.150 nan 0.000 0.442 209 D N -0.738 119.669 120.400 0.011 0.000 2.183 209 D HA -0.073 4.558 4.640 -0.014 0.000 0.203 209 D C 2.225 178.575 176.300 0.084 0.000 0.969 209 D CA 1.340 55.367 54.000 0.045 0.000 0.842 209 D CB -0.133 40.679 40.800 0.019 0.000 0.957 209 D HN 0.419 nan 8.370 nan 0.000 0.484 210 S N 0.294 116.033 115.700 0.064 0.000 2.368 210 S HA -0.138 4.324 4.470 -0.014 0.000 0.225 210 S C 1.920 176.610 174.600 0.150 0.000 1.030 210 S CA 0.579 58.846 58.200 0.111 0.000 0.999 210 S CB -0.209 63.079 63.200 0.148 0.000 0.844 210 S HN 0.154 nan 8.310 nan 0.000 0.459 211 L N 1.439 122.688 121.223 0.043 0.000 2.046 211 L HA -0.021 4.311 4.340 -0.014 0.000 0.208 211 L C 2.198 179.096 176.870 0.045 0.000 1.077 211 L CA 2.718 57.545 54.840 -0.022 0.000 0.747 211 L CB -1.269 40.647 42.059 -0.239 0.000 0.896 211 L HN 0.575 nan 8.230 nan 0.000 0.432 212 H N -0.274 118.789 119.070 -0.011 0.000 2.319 212 H HA -0.226 4.326 4.556 -0.006 0.000 0.299 212 H C 2.385 177.724 175.328 0.018 0.000 1.092 212 H CA 2.492 58.540 56.048 0.001 0.000 1.302 212 H CB -0.007 29.753 29.762 -0.003 0.000 1.373 212 H HN 0.372 nan 8.280 nan 0.000 0.497 213 K N -0.247 120.204 120.400 0.085 0.000 2.057 213 K HA -0.186 4.126 4.320 -0.014 0.000 0.207 213 K C 2.441 179.039 176.600 -0.004 0.000 1.049 213 K CA 1.332 57.641 56.287 0.035 0.000 0.931 213 K CB -0.028 32.520 32.500 0.080 0.000 0.714 213 K HN 0.081 nan 8.250 nan 0.000 0.440 214 R N 1.143 121.670 120.500 0.045 0.000 2.120 214 R HA -0.053 4.279 4.340 -0.014 0.000 0.234 214 R C 2.204 178.513 176.300 0.015 0.000 1.123 214 R CA 1.405 57.537 56.100 0.053 0.000 0.975 214 R CB -0.278 30.121 30.300 0.165 0.000 0.866 214 R HN 0.190 nan 8.270 nan 0.000 0.446 215 R N 0.354 120.839 120.500 -0.024 0.000 2.073 215 R HA -0.128 4.204 4.340 -0.014 0.000 0.234 215 R C 1.786 178.033 176.300 -0.087 0.000 1.134 215 R CA 1.999 58.064 56.100 -0.060 0.000 0.952 215 R CB -0.134 30.102 30.300 -0.107 0.000 0.850 215 R HN 0.341 nan 8.270 nan 0.000 0.433 216 E N 0.204 120.319 120.200 -0.141 0.000 2.058 216 E HA -0.221 4.121 4.350 -0.014 0.000 0.194 216 E C 2.050 178.617 176.600 -0.055 0.000 0.997 216 E CA 1.706 58.039 56.400 -0.111 0.000 0.801 216 E CB -0.159 29.468 29.700 -0.123 0.000 0.746 216 E HN 0.411 nan 8.360 nan 0.000 0.450 217 I N 0.836 121.382 120.570 -0.040 0.000 2.226 217 I HA -0.261 3.900 4.170 -0.014 0.000 0.245 217 I C 2.427 178.530 176.117 -0.024 0.000 1.100 217 I CA 1.127 62.413 61.300 -0.025 0.000 1.374 217 I CB -0.376 37.612 38.000 -0.019 0.000 1.057 217 I HN 0.106 nan 8.210 nan 0.000 0.413 218 T N 1.357 115.898 114.554 -0.023 0.000 2.746 218 T HA -0.119 4.223 4.350 -0.014 0.000 0.267 218 T C 1.930 176.618 174.700 -0.020 0.000 1.039 218 T CA 1.284 63.373 62.100 -0.018 0.000 1.142 218 T CB -0.291 68.573 68.868 -0.008 0.000 0.866 218 T HN 0.250 nan 8.240 nan 0.000 0.444 219 L N 0.306 121.514 121.223 -0.025 0.000 2.141 219 L HA -0.045 4.287 4.340 -0.014 0.000 0.209 219 L C 2.889 179.748 176.870 -0.018 0.000 1.094 219 L CA 1.201 56.028 54.840 -0.021 0.000 0.763 219 L CB -0.521 41.522 42.059 -0.026 0.000 0.908 219 L HN 0.173 nan 8.230 nan 0.000 0.437 220 R N 0.232 120.720 120.500 -0.020 0.000 2.073 220 R HA -0.124 4.207 4.340 -0.014 0.000 0.234 220 R C 2.482 178.774 176.300 -0.014 0.000 1.134 220 R CA 1.378 57.469 56.100 -0.015 0.000 0.952 220 R CB -0.543 29.749 30.300 -0.014 0.000 0.850 220 R HN 0.335 nan 8.270 nan 0.000 0.433 221 A N 1.487 124.297 122.820 -0.017 0.000 1.908 221 A HA -0.145 4.166 4.320 -0.014 0.000 0.218 221 A C 2.411 179.985 177.584 -0.017 0.000 1.181 221 A CA 1.815 53.842 52.037 -0.017 0.000 0.627 221 A CB -0.642 18.346 19.000 -0.021 0.000 0.818 221 A HN 0.411 nan 8.150 nan 0.000 0.445 222 A N -0.253 122.557 122.820 -0.016 0.000 1.902 222 A HA 0.166 4.478 4.320 -0.014 0.000 0.217 222 A C 2.495 180.071 177.584 -0.013 0.000 1.181 222 A CA 2.088 54.116 52.037 -0.015 0.000 0.623 222 A CB -0.975 18.017 19.000 -0.014 0.000 0.818 222 A HN 1.078 nan 8.150 nan 0.000 0.443 223 A N -0.223 122.590 122.820 -0.012 0.000 1.930 223 A HA -0.131 4.181 4.320 -0.014 0.000 0.217 223 A C 2.224 179.802 177.584 -0.010 0.000 1.175 223 A CA 1.353 53.384 52.037 -0.010 0.000 0.627 223 A CB -0.435 18.560 19.000 -0.009 0.000 0.815 223 A HN 0.557 nan 8.150 nan 0.000 0.443 224 R N -0.468 120.025 120.500 -0.011 0.000 2.081 224 R HA -0.043 4.289 4.340 -0.014 0.000 0.235 224 R C 1.998 178.290 176.300 -0.013 0.000 1.131 224 R CA 1.401 57.494 56.100 -0.011 0.000 0.960 224 R CB -0.577 29.717 30.300 -0.011 0.000 0.856 224 R HN 0.493 nan 8.270 nan 0.000 0.436 225 L N 0.325 121.540 121.223 -0.014 0.000 2.083 225 L HA -0.166 4.166 4.340 -0.014 0.000 0.209 225 L C 2.674 179.535 176.870 -0.014 0.000 1.083 225 L CA 1.231 56.061 54.840 -0.016 0.000 0.752 225 L CB -0.592 41.456 42.059 -0.018 0.000 0.899 225 L HN 0.253 nan 8.230 nan 0.000 0.433 226 A N -0.143 122.669 122.820 -0.012 0.000 2.019 226 A HA -0.096 4.215 4.320 -0.014 0.000 0.219 226 A C 2.425 180.003 177.584 -0.010 0.000 1.164 226 A CA 1.572 53.602 52.037 -0.011 0.000 0.644 226 A CB -0.502 18.493 19.000 -0.009 0.000 0.805 226 A HN 0.408 nan 8.150 nan 0.000 0.449 227 A N -0.325 122.489 122.820 -0.010 0.000 2.123 227 A HA 0.420 4.731 4.320 -0.014 0.000 0.214 227 A C 1.577 179.155 177.584 -0.010 0.000 1.152 227 A CA 0.878 52.910 52.037 -0.009 0.000 0.728 227 A CB -0.934 18.061 19.000 -0.008 0.000 0.814 227 A HN 0.680 nan 8.150 nan 0.000 0.464 228 G N 0.000 108.793 108.800 -0.012 0.000 5.446 228 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 228 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 228 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925