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 1ayn_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVYVTPGS GQFMTTDDMQ SPCALPWYHP TKEIFIPGEV KNLIEMCQVD DATA SEQUENCE TLIPINSTQS NIGNVSMYTV TLSPQTKLAE EIFAIKVDIA SHPLATTLIG DATA SEQUENCE EIASYFTHWT GSLRFSFMFC GTANTTLKVL LAYTPPGIGK PRSRKEAMLG DATA SEQUENCE THVVWDVGLQ STVSLVVPWI SASQYRFTTP DTYSSAGYIT CWYQTNFVVP DATA SEQUENCE PNTPNTAEML CFVSGCKDFC LRMARDTDLH KQTGPITQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.745 123.974 121.223 0.011 0.000 2.477 2 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 2 L C -1.348 175.534 176.870 0.019 0.000 1.157 2 L CA -1.316 53.532 54.840 0.014 0.000 0.889 2 L CB 0.058 42.125 42.059 0.014 0.000 1.158 2 L HN 0.371 nan 8.230 nan 0.000 0.473 3 P HA 0.182 nan 4.420 nan 0.000 0.271 3 P C -1.009 176.319 177.300 0.047 0.000 1.226 3 P CA -0.161 62.958 63.100 0.033 0.000 0.765 3 P CB 0.935 32.655 31.700 0.033 0.000 0.835 4 V N 1.540 121.486 119.914 0.054 0.000 2.960 4 V HA 0.552 4.672 4.120 -0.000 0.000 0.315 4 V C -1.246 174.920 176.094 0.121 0.000 1.087 4 V CA -1.188 61.158 62.300 0.076 0.000 0.982 4 V CB 2.167 34.018 31.823 0.047 0.000 1.039 4 V HN 0.486 nan 8.190 nan 0.000 0.437 5 Y N 2.169 122.470 120.300 0.002 0.000 2.388 5 Y HA 0.682 5.232 4.550 -0.000 0.000 0.328 5 Y C -0.284 175.617 175.900 0.003 0.000 0.963 5 Y CA -0.848 57.253 58.100 0.002 0.000 1.240 5 Y CB 1.559 40.020 38.460 0.002 0.000 1.118 5 Y HN 0.663 nan 8.280 nan 0.000 0.484 6 V N 6.453 126.212 119.914 -0.257 0.000 2.446 6 V HA 0.082 4.202 4.120 -0.000 0.000 0.276 6 V C 0.554 176.515 176.094 -0.222 0.000 1.030 6 V CA 0.245 62.439 62.300 -0.177 0.000 1.033 6 V CB 0.096 31.821 31.823 -0.163 0.000 0.993 6 V HN 0.878 nan 8.190 nan 0.000 0.477 7 T N 4.612 119.167 114.554 0.001 0.000 2.913 7 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 7 T C -2.434 172.283 174.700 0.027 0.000 1.008 7 T CA -1.953 60.199 62.100 0.085 0.000 1.067 7 T CB 1.192 70.146 68.868 0.144 0.000 0.996 7 T HN 0.426 nan 8.240 nan 0.000 0.513 8 P HA 0.343 nan 4.420 nan 0.000 0.265 8 P C 1.099 178.413 177.300 0.024 0.000 1.193 8 P CA 0.974 64.088 63.100 0.023 0.000 0.765 8 P CB 0.335 32.057 31.700 0.037 0.000 0.823 9 G N 1.352 110.161 108.800 0.014 0.000 2.278 9 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.210 9 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.210 9 G C 0.407 175.319 174.900 0.019 0.000 1.000 9 G CA -0.234 44.876 45.100 0.017 0.000 0.635 9 G HN 0.564 nan 8.290 nan 0.000 0.495 10 S N 0.623 116.331 115.700 0.012 0.000 2.558 10 S HA 0.414 4.884 4.470 -0.000 0.000 0.288 10 S C 1.693 176.301 174.600 0.014 0.000 1.318 10 S CA 1.500 59.707 58.200 0.011 0.000 1.056 10 S CB 0.943 64.140 63.200 -0.005 0.000 0.853 10 S HN 2.136 nan 8.310 nan 0.000 0.505 11 G N 1.618 110.430 108.800 0.021 0.000 2.189 11 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 11 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 11 G C 0.102 175.033 174.900 0.051 0.000 0.975 11 G CA 0.682 45.798 45.100 0.027 0.000 0.644 11 G HN 0.895 nan 8.290 nan 0.000 0.537 12 Q N -0.668 119.167 119.800 0.059 0.000 2.312 12 Q HA 0.649 4.989 4.340 -0.000 0.000 0.236 12 Q C -0.563 175.533 176.000 0.160 0.000 0.965 12 Q CA -0.826 55.026 55.803 0.081 0.000 0.894 12 Q CB 1.160 29.924 28.738 0.042 0.000 1.225 12 Q HN 0.621 nan 8.270 nan 0.000 0.478 13 F N 2.995 122.942 119.950 -0.006 0.000 2.403 13 F HA 0.436 4.963 4.527 -0.000 0.000 0.355 13 F C -1.367 174.429 175.800 -0.006 0.000 1.119 13 F CA -1.753 56.243 58.000 -0.007 0.000 1.007 13 F CB 1.453 40.449 39.000 -0.007 0.000 1.194 13 F HN 0.715 nan 8.300 nan 0.000 0.443 14 M N 6.562 126.052 119.600 -0.184 0.000 2.101 14 M HA 0.203 4.683 4.480 -0.000 0.000 0.340 14 M C 0.714 176.756 176.300 -0.430 0.000 1.057 14 M CA -0.185 54.914 55.300 -0.335 0.000 0.984 14 M CB 1.583 34.113 32.600 -0.117 0.000 1.560 14 M HN 0.785 nan 8.290 nan 0.000 0.435 15 T N -0.710 113.468 114.554 -0.627 0.000 2.918 15 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 15 T C 1.034 175.679 174.700 -0.093 0.000 1.104 15 T CA 1.801 63.684 62.100 -0.362 0.000 1.114 15 T CB -0.971 67.725 68.868 -0.286 0.000 0.855 15 T HN 0.814 nan 8.240 nan 0.000 0.518 16 T N -0.370 114.130 114.554 -0.089 0.000 3.174 16 T HA 0.227 4.577 4.350 -0.000 0.000 0.269 16 T C 0.083 174.780 174.700 -0.005 0.000 1.017 16 T CA -0.491 61.589 62.100 -0.034 0.000 0.899 16 T CB -0.189 68.653 68.868 -0.043 0.000 1.077 16 T HN 0.584 nan 8.240 nan 0.000 0.552 17 D N 0.895 121.305 120.400 0.017 0.000 2.371 17 D HA 0.273 4.913 4.640 -0.000 0.000 0.242 17 D C -0.555 175.770 176.300 0.043 0.000 1.218 17 D CA -0.427 53.595 54.000 0.036 0.000 0.945 17 D CB 0.602 41.440 40.800 0.063 0.000 1.137 17 D HN 0.088 nan 8.370 nan 0.000 0.464 18 D N 0.214 120.634 120.400 0.034 0.000 2.443 18 D HA 0.188 4.828 4.640 -0.000 0.000 0.281 18 D C -0.790 175.525 176.300 0.025 0.000 1.210 18 D CA -0.546 53.470 54.000 0.027 0.000 0.875 18 D CB 0.044 40.855 40.800 0.018 0.000 1.125 18 D HN 0.220 nan 8.370 nan 0.000 0.503 19 M N 0.239 119.856 119.600 0.029 0.000 2.811 19 M HA 0.456 4.936 4.480 -0.000 0.000 0.303 19 M C 0.303 176.609 176.300 0.010 0.000 1.227 19 M CA -0.708 54.604 55.300 0.020 0.000 0.874 19 M CB 1.148 33.763 32.600 0.026 0.000 1.681 19 M HN 0.091 nan 8.290 nan 0.000 0.500 20 Q N 0.521 120.322 119.800 0.001 0.000 2.215 20 Q HA 0.715 5.055 4.340 -0.000 0.000 0.256 20 Q C -0.774 175.217 176.000 -0.015 0.000 0.972 20 Q CA -0.656 55.142 55.803 -0.008 0.000 0.889 20 Q CB 2.149 30.880 28.738 -0.011 0.000 1.281 20 Q HN 0.819 nan 8.270 nan 0.000 0.456 21 S N -0.206 115.480 115.700 -0.024 0.000 2.550 21 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 21 S C -2.647 171.929 174.600 -0.040 0.000 1.145 21 S CA -1.290 56.889 58.200 -0.033 0.000 0.852 21 S CB 0.881 64.057 63.200 -0.041 0.000 1.119 21 S HN 0.527 nan 8.310 nan 0.000 0.465 22 P HA 0.219 nan 4.420 nan 0.000 0.267 22 P C -0.446 176.822 177.300 -0.054 0.000 1.200 22 P CA -0.243 62.825 63.100 -0.052 0.000 0.772 22 P CB 0.210 31.880 31.700 -0.050 0.000 0.855 23 C N 2.342 121.605 119.300 -0.061 0.000 2.415 23 C HA 0.469 4.929 4.460 -0.000 0.000 0.369 23 C C 1.902 176.860 174.990 -0.054 0.000 1.279 23 C CA 0.184 59.168 59.018 -0.056 0.000 1.886 23 C CB -0.771 26.936 27.740 -0.055 0.000 2.468 23 C HN 0.754 nan 8.230 nan 0.000 0.553 24 A N 5.223 128.014 122.820 -0.050 0.000 2.067 24 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 24 A C 0.940 178.511 177.584 -0.022 0.000 1.158 24 A CA 1.086 53.099 52.037 -0.039 0.000 0.661 24 A CB -0.212 18.759 19.000 -0.048 0.000 0.801 24 A HN 0.849 nan 8.150 nan 0.000 0.452 25 L N 1.808 123.015 121.223 -0.027 0.000 2.506 25 L HA 0.273 4.613 4.340 -0.000 0.000 0.247 25 L C -2.437 174.489 176.870 0.094 0.000 1.141 25 L CA -1.863 52.991 54.840 0.023 0.000 0.973 25 L CB 1.010 43.020 42.059 -0.083 0.000 1.319 25 L HN 0.124 nan 8.230 nan 0.000 0.455 26 P HA -0.084 nan 4.420 nan 0.000 0.269 26 P C 0.293 177.739 177.300 0.243 0.000 1.209 26 P CA 0.259 63.322 63.100 -0.063 0.000 0.776 26 P CB 0.737 32.221 31.700 -0.360 0.000 0.876 27 W N -1.611 119.745 121.300 0.094 0.000 1.635 27 W HA -0.242 4.418 4.660 -0.000 0.000 0.241 27 W C 0.451 177.047 176.519 0.128 0.000 0.979 27 W CA 0.296 57.695 57.345 0.091 0.000 0.421 27 W CB -2.520 26.978 29.460 0.064 0.000 1.984 27 W HN 0.484 nan 8.180 nan 0.000 1.327 28 Y N 2.963 123.401 120.300 0.230 0.000 2.632 28 Y HA 0.178 4.728 4.550 -0.000 0.000 0.329 28 Y C 0.957 176.954 175.900 0.162 0.000 1.174 28 Y CA 1.081 59.281 58.100 0.167 0.000 1.469 28 Y CB 0.165 38.686 38.460 0.102 0.000 1.242 28 Y HN -0.015 nan 8.280 nan 0.000 0.540 29 H N 8.534 127.306 119.070 -0.497 0.000 2.581 29 H HA 0.350 4.906 4.556 -0.000 0.000 0.308 29 H C -2.400 172.599 175.328 -0.549 0.000 1.040 29 H CA -2.180 53.666 56.048 -0.335 0.000 1.231 29 H CB 1.136 30.784 29.762 -0.190 0.000 1.396 29 H HN 0.630 nan 8.280 nan 0.000 0.467 30 P HA 0.010 nan 4.420 nan 0.000 0.271 30 P C -0.294 176.869 177.300 -0.228 0.000 1.233 30 P CA -0.181 62.797 63.100 -0.204 0.000 0.789 30 P CB 0.584 32.244 31.700 -0.067 0.000 0.951 31 T N 1.407 115.927 114.554 -0.058 0.000 2.928 31 T HA 0.032 4.382 4.350 -0.000 0.000 0.305 31 T C 0.381 175.066 174.700 -0.024 0.000 1.035 31 T CA -0.226 61.863 62.100 -0.018 0.000 1.145 31 T CB 0.080 68.960 68.868 0.021 0.000 0.963 31 T HN 0.347 nan 8.240 nan 0.000 0.545 32 K N 3.023 123.430 120.400 0.012 0.000 2.511 32 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 32 K C 0.171 176.782 176.600 0.018 0.000 1.008 32 K CA 0.251 56.553 56.287 0.025 0.000 1.050 32 K CB 0.385 32.914 32.500 0.048 0.000 0.889 32 K HN 0.597 nan 8.250 nan 0.000 0.484 33 E N 4.628 124.838 120.200 0.017 0.000 2.259 33 E HA 0.126 4.476 4.350 -0.000 0.000 0.281 33 E C -0.019 176.607 176.600 0.043 0.000 1.037 33 E CA -0.460 55.954 56.400 0.022 0.000 0.854 33 E CB 0.530 30.243 29.700 0.021 0.000 1.051 33 E HN 0.539 nan 8.360 nan 0.000 0.409 34 I N 0.419 121.015 120.570 0.043 0.000 2.947 34 I HA 0.464 4.634 4.170 -0.000 0.000 0.314 34 I C -0.363 175.817 176.117 0.105 0.000 1.028 34 I CA -1.119 60.225 61.300 0.074 0.000 1.077 34 I CB 0.981 39.013 38.000 0.055 0.000 1.274 34 I HN 0.357 nan 8.210 nan 0.000 0.485 35 F N 4.469 124.420 119.950 0.000 0.000 2.467 35 F HA 0.591 5.118 4.527 -0.000 0.000 0.362 35 F C -0.678 175.121 175.800 -0.002 0.000 1.090 35 F CA -0.454 57.545 58.000 -0.001 0.000 1.202 35 F CB 0.339 39.338 39.000 -0.001 0.000 1.113 35 F HN 0.244 nan 8.300 nan 0.000 0.541 36 I N 7.950 128.047 120.570 -0.787 0.000 2.466 36 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 36 I C -2.309 173.222 176.117 -0.977 0.000 1.026 36 I CA -2.094 58.799 61.300 -0.678 0.000 1.078 36 I CB 1.755 39.570 38.000 -0.308 0.000 1.249 36 I HN 0.467 nan 8.210 nan 0.000 0.429 37 P HA 0.250 nan 4.420 nan 0.000 0.271 37 P C 0.540 177.698 177.300 -0.238 0.000 1.218 37 P CA 0.253 63.072 63.100 -0.468 0.000 0.780 37 P CB 0.741 32.329 31.700 -0.187 0.000 0.901 38 G N 0.496 109.221 108.800 -0.126 0.000 2.165 38 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 38 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 38 G C 0.018 174.876 174.900 -0.070 0.000 1.035 38 G CA -0.374 44.680 45.100 -0.076 0.000 0.744 38 G HN 0.665 nan 8.290 nan 0.000 0.501 39 E N 0.029 120.191 120.200 -0.063 0.000 2.360 39 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 39 E C 0.120 176.708 176.600 -0.020 0.000 1.022 39 E CA -0.363 56.011 56.400 -0.042 0.000 0.887 39 E CB 0.803 30.491 29.700 -0.021 0.000 0.990 39 E HN 0.157 nan 8.360 nan 0.000 0.426 40 V N 5.505 125.407 119.914 -0.021 0.000 2.459 40 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 40 V C 0.567 176.657 176.094 -0.007 0.000 1.029 40 V CA -0.443 61.849 62.300 -0.013 0.000 0.874 40 V CB 1.641 33.455 31.823 -0.016 0.000 0.985 40 V HN 0.781 nan 8.190 nan 0.000 0.438 41 K N 2.184 122.583 120.400 -0.001 0.000 2.399 41 K HA 0.274 4.594 4.320 -0.000 0.000 0.196 41 K C 0.425 177.029 176.600 0.006 0.000 1.103 41 K CA 0.078 56.367 56.287 0.003 0.000 0.986 41 K CB 0.528 33.031 32.500 0.006 0.000 0.952 41 K HN 0.596 nan 8.250 nan 0.000 0.541 42 N N 0.432 119.136 118.700 0.007 0.000 2.324 42 N HA 0.166 4.906 4.740 -0.000 0.000 0.285 42 N C 0.299 175.819 175.510 0.016 0.000 1.076 42 N CA -0.183 52.874 53.050 0.012 0.000 0.864 42 N CB 1.763 40.254 38.487 0.007 0.000 1.632 42 N HN -0.134 nan 8.380 nan 0.000 0.478 43 L N 2.153 123.395 121.223 0.032 0.000 2.265 43 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 43 L C 2.173 179.066 176.870 0.039 0.000 1.117 43 L CA 0.710 55.578 54.840 0.045 0.000 0.782 43 L CB -0.244 41.873 42.059 0.097 0.000 0.914 43 L HN 0.590 nan 8.230 nan 0.000 0.441 44 I N 0.508 121.094 120.570 0.026 0.000 2.423 44 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 44 I C 2.265 178.395 176.117 0.021 0.000 1.151 44 I CA 1.531 62.855 61.300 0.041 0.000 1.421 44 I CB -0.196 37.820 38.000 0.027 0.000 1.079 44 I HN 0.251 nan 8.210 nan 0.000 0.431 45 E N -0.457 119.748 120.200 0.008 0.000 2.153 45 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 45 E C 2.108 178.698 176.600 -0.016 0.000 0.988 45 E CA 1.530 57.927 56.400 -0.006 0.000 0.811 45 E CB -0.226 29.471 29.700 -0.005 0.000 0.746 45 E HN 0.533 nan 8.360 nan 0.000 0.466 46 M N -0.509 119.086 119.600 -0.008 0.000 2.476 46 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 46 M C 1.945 178.220 176.300 -0.040 0.000 1.111 46 M CA 0.494 55.783 55.300 -0.018 0.000 1.127 46 M CB 0.345 32.945 32.600 -0.001 0.000 1.376 46 M HN 0.147 nan 8.290 nan 0.000 0.465 47 C N 0.358 119.637 119.300 -0.035 0.000 2.481 47 C HA -0.033 4.427 4.460 -0.000 0.000 0.275 47 C C 2.193 177.081 174.990 -0.171 0.000 1.419 47 C CA 0.573 59.526 59.018 -0.108 0.000 1.773 47 C CB -1.004 26.716 27.740 -0.033 0.000 1.862 47 C HN 0.533 nan 8.230 nan 0.000 0.530 48 Q N 0.209 119.948 119.800 -0.102 0.000 2.365 48 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 48 Q C -0.037 175.895 176.000 -0.113 0.000 0.929 48 Q CA 0.305 56.042 55.803 -0.110 0.000 0.948 48 Q CB 0.368 29.068 28.738 -0.064 0.000 1.043 48 Q HN 0.434 nan 8.270 nan 0.000 0.505 49 V N 1.483 121.331 119.914 -0.109 0.000 2.435 49 V HA 0.142 4.262 4.120 -0.000 0.000 0.290 49 V C -0.146 175.883 176.094 -0.109 0.000 1.030 49 V CA -0.925 61.317 62.300 -0.098 0.000 0.881 49 V CB 1.682 33.463 31.823 -0.069 0.000 0.983 49 V HN 0.072 nan 8.190 nan 0.000 0.445 50 D N 3.265 123.602 120.400 -0.105 0.000 2.424 50 D HA 0.403 5.043 4.640 -0.000 0.000 0.244 50 D C 0.375 176.688 176.300 0.022 0.000 1.134 50 D CA 0.499 54.461 54.000 -0.064 0.000 0.881 50 D CB 1.231 41.965 40.800 -0.111 0.000 1.191 50 D HN 0.834 nan 8.370 nan 0.000 0.445 51 T N -0.948 113.622 114.554 0.026 0.000 2.903 51 T HA 0.563 4.913 4.350 -0.000 0.000 0.299 51 T C 0.019 174.685 174.700 -0.056 0.000 1.093 51 T CA -0.999 61.097 62.100 -0.006 0.000 1.002 51 T CB 0.733 69.569 68.868 -0.053 0.000 1.127 51 T HN 0.151 nan 8.240 nan 0.000 0.488 52 L N 1.962 123.079 121.223 -0.177 0.000 2.416 52 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 52 L C 0.129 176.974 176.870 -0.042 0.000 1.161 52 L CA -0.732 53.928 54.840 -0.300 0.000 0.845 52 L CB 0.309 42.060 42.059 -0.514 0.000 1.119 52 L HN 0.550 nan 8.230 nan 0.000 0.464 53 I N 5.110 125.663 120.570 -0.029 0.000 2.342 53 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 53 I C -1.726 174.455 176.117 0.106 0.000 1.010 53 I CA -1.701 59.625 61.300 0.043 0.000 1.308 53 I CB 1.356 39.350 38.000 -0.010 0.000 1.400 53 I HN 0.405 nan 8.210 nan 0.000 0.488 54 P HA 0.096 nan 4.420 nan 0.000 0.226 54 P C 0.916 178.096 177.300 -0.200 0.000 1.783 54 P CA 0.208 63.084 63.100 -0.372 0.000 0.980 54 P CB 0.161 31.604 31.700 -0.429 0.000 1.967 55 I N 0.873 121.363 120.570 -0.133 0.000 2.361 55 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 55 I C 1.105 177.154 176.117 -0.112 0.000 1.133 55 I CA 1.164 62.388 61.300 -0.127 0.000 1.413 55 I CB 0.086 37.960 38.000 -0.210 0.000 1.073 55 I HN -0.002 nan 8.210 nan 0.000 0.424 56 N N 0.719 119.346 118.700 -0.121 0.000 2.575 56 N HA 0.046 4.786 4.740 -0.000 0.000 0.275 56 N C 0.101 175.548 175.510 -0.105 0.000 1.202 56 N CA 0.123 53.120 53.050 -0.087 0.000 0.945 56 N CB -0.175 38.275 38.487 -0.063 0.000 1.247 56 N HN 0.204 nan 8.380 nan 0.000 0.510 57 S N -1.014 114.617 115.700 -0.114 0.000 3.811 57 S HA 0.054 4.524 4.470 -0.000 0.000 0.205 57 S C 0.643 175.201 174.600 -0.069 0.000 1.445 57 S CA -0.750 57.383 58.200 -0.113 0.000 1.097 57 S CB -1.196 61.934 63.200 -0.116 0.000 1.350 57 S HN 0.323 nan 8.310 nan 0.000 0.471 58 T N -1.573 112.946 114.554 -0.058 0.000 2.868 58 T HA 0.245 4.594 4.350 -0.000 0.000 0.292 58 T C 1.007 175.681 174.700 -0.044 0.000 1.028 58 T CA -0.679 61.396 62.100 -0.041 0.000 1.059 58 T CB 1.010 69.860 68.868 -0.030 0.000 0.991 58 T HN 0.393 nan 8.240 nan 0.000 0.531 59 Q N 0.862 120.640 119.800 -0.037 0.000 2.173 59 Q HA -0.214 4.125 4.340 -0.000 0.000 0.208 59 Q C 2.274 178.255 176.000 -0.032 0.000 0.989 59 Q CA 2.220 58.002 55.803 -0.035 0.000 0.872 59 Q CB -0.403 28.317 28.738 -0.030 0.000 0.909 59 Q HN 0.951 nan 8.270 nan 0.000 0.420 60 S N -0.898 114.785 115.700 -0.028 0.000 2.428 60 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 60 S C 1.265 175.848 174.600 -0.028 0.000 1.014 60 S CA 1.225 59.410 58.200 -0.024 0.000 0.957 60 S CB -0.207 62.981 63.200 -0.019 0.000 0.784 60 S HN 0.434 nan 8.310 nan 0.000 0.499 61 N N 0.852 119.529 118.700 -0.038 0.000 2.395 61 N HA 0.310 5.050 4.740 -0.000 0.000 0.175 61 N C -0.030 175.443 175.510 -0.062 0.000 1.029 61 N CA 0.116 53.138 53.050 -0.047 0.000 0.897 61 N CB -0.207 38.245 38.487 -0.059 0.000 0.991 61 N HN 0.402 nan 8.380 nan 0.000 0.441 62 I N 0.841 121.372 120.570 -0.065 0.000 2.741 62 I HA -0.040 4.130 4.170 -0.000 0.000 0.288 62 I C 1.218 177.308 176.117 -0.044 0.000 1.192 62 I CA 0.574 61.832 61.300 -0.070 0.000 1.426 62 I CB 0.048 38.012 38.000 -0.059 0.000 1.367 62 I HN 0.350 nan 8.210 nan 0.000 0.563 63 G N 4.116 112.893 108.800 -0.039 0.000 2.148 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 63 G C -0.119 174.781 174.900 -0.000 0.000 0.993 63 G CA -0.522 44.571 45.100 -0.011 0.000 0.661 63 G HN 0.634 nan 8.290 nan 0.000 0.518 64 N N -0.735 117.960 118.700 -0.008 0.000 2.284 64 N HA 0.461 5.201 4.740 -0.000 0.000 0.289 64 N C 1.546 177.079 175.510 0.038 0.000 1.179 64 N CA 0.140 53.197 53.050 0.011 0.000 0.774 64 N CB 2.255 40.740 38.487 -0.003 0.000 1.548 64 N HN 0.481 nan 8.380 nan 0.000 0.473 65 V N -0.010 119.951 119.914 0.077 0.000 2.913 65 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 65 V C 1.914 178.090 176.094 0.137 0.000 1.098 65 V CA 1.930 64.327 62.300 0.161 0.000 1.121 65 V CB -0.860 31.029 31.823 0.110 0.000 0.714 65 V HN 0.681 nan 8.190 nan 0.000 0.487 66 S N 2.395 118.125 115.700 0.051 0.000 2.442 66 S HA -0.238 4.232 4.470 -0.000 0.000 0.236 66 S C 1.920 176.508 174.600 -0.020 0.000 1.007 66 S CA 1.676 59.890 58.200 0.023 0.000 0.965 66 S CB -0.910 62.293 63.200 0.005 0.000 0.773 66 S HN 0.871 nan 8.310 nan 0.000 0.504 67 M N -1.257 118.287 119.600 -0.094 0.000 2.632 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.256 67 M C 0.884 176.992 176.300 -0.321 0.000 1.080 67 M CA 1.205 56.369 55.300 -0.227 0.000 1.084 67 M CB -0.759 31.644 32.600 -0.328 0.000 1.439 67 M HN 0.187 nan 8.290 nan 0.000 0.509 68 Y N 1.462 121.729 120.300 -0.056 0.000 2.458 68 Y HA 0.243 4.793 4.550 -0.000 0.000 0.256 68 Y C 1.009 176.857 175.900 -0.088 0.000 1.159 68 Y CA 0.018 58.065 58.100 -0.088 0.000 1.261 68 Y CB 0.183 38.581 38.460 -0.104 0.000 1.119 68 Y HN 0.337 nan 8.280 nan 0.000 0.524 69 T N -1.973 112.621 114.554 0.066 0.000 2.885 69 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 69 T C -0.727 173.995 174.700 0.036 0.000 1.019 69 T CA -0.764 61.366 62.100 0.050 0.000 1.010 69 T CB 2.105 71.003 68.868 0.051 0.000 1.022 69 T HN -0.243 nan 8.240 nan 0.000 0.466 70 V N 2.690 122.644 119.914 0.067 0.000 2.459 70 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 70 V C 0.377 176.536 176.094 0.109 0.000 1.029 70 V CA -0.707 61.643 62.300 0.083 0.000 0.874 70 V CB 1.884 33.780 31.823 0.123 0.000 0.985 70 V HN 1.149 nan 8.190 nan 0.000 0.438 71 T N 6.528 121.133 114.554 0.086 0.000 2.837 71 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 71 T C -0.319 174.442 174.700 0.102 0.000 0.984 71 T CA -0.215 61.933 62.100 0.079 0.000 1.049 71 T CB 0.804 69.691 68.868 0.032 0.000 0.947 71 T HN 0.342 nan 8.240 nan 0.000 0.472 72 L N 2.588 123.886 121.223 0.126 0.000 2.333 72 L HA 0.817 5.157 4.340 -0.000 0.000 0.269 72 L C 0.166 176.882 176.870 -0.257 0.000 1.010 72 L CA -0.728 54.211 54.840 0.165 0.000 0.818 72 L CB 2.011 44.337 42.059 0.444 0.000 1.306 72 L HN 0.836 nan 8.230 nan 0.000 0.430 73 S N 0.535 116.009 115.700 -0.378 0.000 2.587 73 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 73 S C -3.131 171.154 174.600 -0.526 0.000 1.154 73 S CA -1.457 56.211 58.200 -0.885 0.000 0.824 73 S CB 1.717 64.661 63.200 -0.427 0.000 1.118 73 S HN 0.225 nan 8.310 nan 0.000 0.462 74 P HA 0.229 nan 4.420 nan 0.000 0.263 74 P C -0.761 176.428 177.300 -0.184 0.000 1.195 74 P CA 0.169 63.215 63.100 -0.091 0.000 0.762 74 P CB 0.267 31.976 31.700 0.014 0.000 0.799 75 Q N 1.560 121.207 119.800 -0.254 0.000 2.205 75 Q HA 0.293 4.633 4.340 -0.000 0.000 0.249 75 Q C 1.121 177.031 176.000 -0.151 0.000 0.948 75 Q CA -0.061 55.581 55.803 -0.269 0.000 0.895 75 Q CB 1.071 29.528 28.738 -0.468 0.000 1.249 75 Q HN 0.459 nan 8.270 nan 0.000 0.458 76 T N -3.095 111.392 114.554 -0.112 0.000 2.990 76 T HA 0.249 4.598 4.350 -0.000 0.000 0.250 76 T C 0.387 175.052 174.700 -0.057 0.000 1.041 76 T CA 0.077 62.136 62.100 -0.069 0.000 1.010 76 T CB 0.617 69.455 68.868 -0.050 0.000 1.003 76 T HN 0.174 nan 8.240 nan 0.000 0.499 77 K N 1.486 121.848 120.400 -0.064 0.000 2.221 77 K HA 0.577 4.897 4.320 -0.000 0.000 0.258 77 K C -0.694 175.882 176.600 -0.040 0.000 0.944 77 K CA -0.637 55.628 56.287 -0.037 0.000 0.823 77 K CB 2.395 34.885 32.500 -0.016 0.000 1.113 77 K HN 0.201 nan 8.250 nan 0.000 0.431 78 L N 1.332 122.547 121.223 -0.015 0.000 2.436 78 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 78 L C 0.904 177.807 176.870 0.056 0.000 1.168 78 L CA 0.027 54.869 54.840 0.004 0.000 0.815 78 L CB 0.704 42.763 42.059 0.001 0.000 1.109 78 L HN 0.952 nan 8.230 nan 0.000 0.462 79 A N 1.168 124.052 122.820 0.107 0.000 2.822 79 A HA -0.162 4.158 4.320 -0.000 0.000 0.287 79 A C 0.485 178.265 177.584 0.327 0.000 1.479 79 A CA 0.505 52.653 52.037 0.185 0.000 0.779 79 A CB -1.812 17.224 19.000 0.061 0.000 1.022 79 A HN 0.709 nan 8.150 nan 0.000 0.532 80 E N 0.247 120.643 120.200 0.327 0.000 2.390 80 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 80 E C 0.478 177.283 176.600 0.342 0.000 1.076 80 E CA -0.209 56.386 56.400 0.324 0.000 0.905 80 E CB 0.570 30.399 29.700 0.215 0.000 0.984 80 E HN 0.714 nan 8.360 nan 0.000 0.427 81 E N 1.684 121.912 120.200 0.046 0.000 2.331 81 E HA 0.122 4.472 4.350 -0.000 0.000 0.272 81 E C 0.520 176.929 176.600 -0.320 0.000 1.036 81 E CA -0.155 55.919 56.400 -0.543 0.000 0.864 81 E CB 0.645 29.850 29.700 -0.825 0.000 1.035 81 E HN 0.431 nan 8.360 nan 0.000 0.408 82 I N 3.499 123.780 120.570 -0.481 0.000 2.899 82 I HA 0.158 4.328 4.170 -0.000 0.000 0.257 82 I C 0.156 176.198 176.117 -0.125 0.000 1.115 82 I CA 0.081 61.223 61.300 -0.263 0.000 1.451 82 I CB 0.278 38.071 38.000 -0.344 0.000 1.251 82 I HN 0.453 nan 8.210 nan 0.000 0.456 83 F N 0.172 119.943 119.950 -0.297 0.000 2.741 83 F HA 0.831 5.358 4.527 -0.000 0.000 0.313 83 F C -1.479 174.180 175.800 -0.234 0.000 1.153 83 F CA -1.447 56.433 58.000 -0.200 0.000 0.931 83 F CB 1.226 40.168 39.000 -0.097 0.000 1.335 83 F HN -0.205 nan 8.300 nan 0.000 0.460 84 A N 2.443 125.388 122.820 0.207 0.000 2.480 84 A HA 0.760 5.080 4.320 -0.000 0.000 0.289 84 A C -1.363 176.364 177.584 0.238 0.000 1.044 84 A CA -0.281 51.823 52.037 0.111 0.000 0.761 84 A CB 0.822 19.776 19.000 -0.077 0.000 1.289 84 A HN 1.555 nan 8.150 nan 0.000 0.401 85 I N -1.531 119.218 120.570 0.298 0.000 3.174 85 I HA 0.673 4.843 4.170 -0.000 0.000 0.313 85 I C -0.593 175.699 176.117 0.292 0.000 1.155 85 I CA -1.256 60.198 61.300 0.257 0.000 0.977 85 I CB 2.096 40.221 38.000 0.209 0.000 1.248 85 I HN 0.448 nan 8.210 nan 0.000 0.453 86 K N 1.332 121.883 120.400 0.253 0.000 2.144 86 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 86 K C 0.382 177.082 176.600 0.166 0.000 1.005 86 K CA -0.672 55.734 56.287 0.198 0.000 0.932 86 K CB 2.273 34.863 32.500 0.150 0.000 1.021 86 K HN 0.463 nan 8.250 nan 0.000 0.462 87 V N 1.494 121.500 119.914 0.153 0.000 3.129 87 V HA -0.109 4.011 4.120 -0.000 0.000 0.259 87 V C 0.022 176.252 176.094 0.226 0.000 1.116 87 V CA 1.005 63.438 62.300 0.222 0.000 1.127 87 V CB -0.428 31.558 31.823 0.272 0.000 0.742 87 V HN 0.742 nan 8.190 nan 0.000 0.474 88 D N 0.596 121.105 120.400 0.180 0.000 2.502 88 D HA -0.059 4.581 4.640 -0.000 0.000 0.249 88 D C 1.124 177.391 176.300 -0.055 0.000 1.188 88 D CA 0.186 54.274 54.000 0.146 0.000 0.890 88 D CB 1.329 42.228 40.800 0.164 0.000 1.140 88 D HN 0.112 nan 8.370 nan 0.000 0.505 89 I N 3.300 123.636 120.570 -0.390 0.000 2.236 89 I HA -0.285 3.885 4.170 -0.000 0.000 0.249 89 I C 1.803 177.764 176.117 -0.259 0.000 1.102 89 I CA 1.574 62.590 61.300 -0.474 0.000 1.365 89 I CB 0.065 37.508 38.000 -0.930 0.000 1.051 89 I HN 0.465 nan 8.210 nan 0.000 0.420 90 A N -0.902 121.804 122.820 -0.190 0.000 2.500 90 A HA 0.400 4.720 4.320 -0.000 0.000 0.267 90 A C 1.008 178.509 177.584 -0.139 0.000 1.290 90 A CA 0.306 52.266 52.037 -0.129 0.000 0.928 90 A CB -0.639 18.325 19.000 -0.060 0.000 1.066 90 A HN 0.414 nan 8.150 nan 0.000 0.516 91 S N -0.412 115.231 115.700 -0.095 0.000 2.693 91 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 91 S C -0.178 174.326 174.600 -0.159 0.000 1.192 91 S CA -0.592 57.572 58.200 -0.060 0.000 0.994 91 S CB 0.365 63.605 63.200 0.066 0.000 1.012 91 S HN 0.442 nan 8.310 nan 0.000 0.550 92 H N 1.361 120.456 119.070 0.042 0.000 2.525 92 H HA 0.304 4.860 4.556 -0.000 0.000 0.339 92 H C -1.572 173.784 175.328 0.046 0.000 1.109 92 H CA -1.532 54.535 56.048 0.030 0.000 1.352 92 H CB 0.926 30.700 29.762 0.019 0.000 1.461 92 H HN 0.607 nan 8.280 nan 0.000 0.533 93 P HA 0.086 nan 4.420 nan 0.000 0.256 93 P C 0.946 178.253 177.300 0.012 0.000 1.384 93 P CA 0.159 63.306 63.100 0.078 0.000 0.879 93 P CB 0.253 31.975 31.700 0.036 0.000 1.403 94 L N -0.522 120.695 121.223 -0.010 0.000 2.313 94 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 94 L C 2.607 179.415 176.870 -0.104 0.000 1.119 94 L CA 0.805 55.623 54.840 -0.037 0.000 0.809 94 L CB -0.781 41.270 42.059 -0.014 0.000 0.933 94 L HN -0.030 nan 8.230 nan 0.000 0.449 95 A N 0.766 123.466 122.820 -0.199 0.000 1.896 95 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 95 A C 2.283 179.796 177.584 -0.118 0.000 1.206 95 A CA 2.756 54.647 52.037 -0.243 0.000 0.647 95 A CB -1.145 17.523 19.000 -0.553 0.000 0.828 95 A HN 0.503 nan 8.150 nan 0.000 0.455 96 T N -1.786 112.731 114.554 -0.061 0.000 3.148 96 T HA 0.181 4.530 4.350 -0.000 0.000 0.253 96 T C 0.800 175.506 174.700 0.009 0.000 1.134 96 T CA 0.787 62.885 62.100 -0.003 0.000 1.051 96 T CB -1.282 67.607 68.868 0.035 0.000 0.959 96 T HN 0.690 nan 8.240 nan 0.000 0.525 97 T N -0.003 114.541 114.554 -0.017 0.000 2.868 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 97 T C 1.207 175.887 174.700 -0.034 0.000 1.028 97 T CA -0.848 61.237 62.100 -0.024 0.000 1.059 97 T CB 0.955 69.784 68.868 -0.065 0.000 0.991 97 T HN -0.019 nan 8.240 nan 0.000 0.531 98 L N 1.662 122.862 121.223 -0.037 0.000 2.043 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 98 L C 2.341 179.194 176.870 -0.029 0.000 1.075 98 L CA 1.559 56.385 54.840 -0.023 0.000 0.752 98 L CB -0.916 41.123 42.059 -0.032 0.000 0.891 98 L HN 0.882 nan 8.230 nan 0.000 0.432 99 I N -1.276 119.236 120.570 -0.097 0.000 2.315 99 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 99 I C 2.185 178.260 176.117 -0.071 0.000 1.117 99 I CA 1.313 62.532 61.300 -0.134 0.000 1.404 99 I CB -0.479 37.323 38.000 -0.330 0.000 1.071 99 I HN 0.372 nan 8.210 nan 0.000 0.419 100 G N 0.030 108.777 108.800 -0.089 0.000 2.402 100 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 100 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 100 G C 1.490 176.377 174.900 -0.023 0.000 1.162 100 G CA 0.324 45.377 45.100 -0.078 0.000 0.777 100 G HN 0.325 nan 8.290 nan 0.000 0.539 101 E N 0.523 120.725 120.200 0.004 0.000 2.051 101 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 101 E C 2.622 179.312 176.600 0.149 0.000 0.991 101 E CA 0.644 57.067 56.400 0.039 0.000 0.799 101 E CB -0.218 29.522 29.700 0.066 0.000 0.748 101 E HN 0.502 nan 8.360 nan 0.000 0.449 102 I N 1.147 121.843 120.570 0.211 0.000 2.252 102 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 102 I C 2.529 178.907 176.117 0.434 0.000 1.102 102 I CA 0.946 62.466 61.300 0.367 0.000 1.385 102 I CB -0.355 37.803 38.000 0.265 0.000 1.064 102 I HN -0.011 nan 8.210 nan 0.000 0.414 103 A N 0.131 123.120 122.820 0.282 0.000 1.978 103 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 103 A C 2.373 180.108 177.584 0.250 0.000 1.170 103 A CA 2.001 54.208 52.037 0.284 0.000 0.636 103 A CB -0.640 18.445 19.000 0.142 0.000 0.810 103 A HN 0.399 nan 8.150 nan 0.000 0.448 104 S N -1.631 114.132 115.700 0.105 0.000 2.547 104 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 104 S C 0.954 175.476 174.600 -0.130 0.000 0.980 104 S CA 0.570 58.750 58.200 -0.033 0.000 0.941 104 S CB -0.414 62.697 63.200 -0.148 0.000 0.763 104 S HN 0.664 nan 8.310 nan 0.000 0.532 105 Y N -0.007 120.337 120.300 0.074 0.000 2.457 105 Y HA 0.414 4.964 4.550 -0.000 0.000 0.263 105 Y C 0.014 175.638 175.900 -0.460 0.000 1.164 105 Y CA -0.616 57.388 58.100 -0.159 0.000 1.274 105 Y CB 0.081 38.425 38.460 -0.193 0.000 1.097 105 Y HN 0.116 nan 8.280 nan 0.000 0.523 106 F N -2.295 117.736 119.950 0.135 0.000 2.620 106 F HA 0.334 4.861 4.527 -0.000 0.000 0.320 106 F C 1.151 176.989 175.800 0.063 0.000 1.069 106 F CA -0.796 57.253 58.000 0.081 0.000 0.953 106 F CB 1.477 40.528 39.000 0.085 0.000 1.322 106 F HN -0.401 nan 8.300 nan 0.000 0.479 107 T N -1.770 112.888 114.554 0.173 0.000 3.039 107 T HA 0.103 4.453 4.350 -0.000 0.000 0.250 107 T C -0.074 174.747 174.700 0.200 0.000 1.052 107 T CA 0.635 62.793 62.100 0.096 0.000 1.125 107 T CB -0.123 68.665 68.868 -0.135 0.000 0.908 107 T HN 0.279 nan 8.240 nan 0.000 0.473 108 H N 0.161 119.363 119.070 0.220 0.000 2.569 108 H HA 0.500 5.056 4.556 -0.000 0.000 0.357 108 H C -0.740 174.758 175.328 0.284 0.000 1.153 108 H CA -1.666 54.470 56.048 0.145 0.000 1.193 108 H CB 1.267 30.939 29.762 -0.151 0.000 1.602 108 H HN 0.383 nan 8.280 nan 0.000 0.523 109 W N 1.096 122.532 121.300 0.226 0.000 3.029 109 W HA 0.615 5.275 4.660 -0.000 0.000 0.339 109 W C -1.441 174.953 176.519 -0.209 0.000 1.198 109 W CA -0.957 56.369 57.345 -0.032 0.000 1.148 109 W CB 1.728 31.190 29.460 0.004 0.000 1.451 109 W HN 0.608 nan 8.180 nan 0.000 0.564 110 T N -0.026 114.167 114.554 -0.602 0.000 2.749 110 T HA 0.626 4.976 4.350 -0.000 0.000 0.310 110 T C -0.266 173.845 174.700 -0.982 0.000 1.496 110 T CA 0.776 61.915 62.100 -1.601 0.000 1.006 110 T CB 0.842 68.633 68.868 -1.795 0.000 1.457 110 T HN 2.048 nan 8.240 nan 0.000 0.497 111 G N 1.326 109.431 108.800 -1.159 0.000 2.592 111 G HA2 0.127 4.087 3.960 -0.000 0.000 0.684 111 G HA3 0.127 4.087 3.960 -0.000 0.000 0.684 111 G C -0.682 174.404 174.900 0.311 0.000 1.291 111 G CA -0.195 44.761 45.100 -0.239 0.000 0.891 111 G HN 1.111 nan 8.290 nan 0.000 0.544 112 S N -0.535 115.336 115.700 0.286 0.000 2.578 112 S HA 0.752 5.221 4.470 -0.000 0.000 0.283 112 S C 0.413 175.159 174.600 0.243 0.000 1.195 112 S CA -0.614 57.763 58.200 0.295 0.000 1.050 112 S CB 1.340 64.646 63.200 0.176 0.000 1.012 112 S HN 0.653 nan 8.310 nan 0.000 0.511 113 L N 2.093 123.443 121.223 0.211 0.000 2.334 113 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 113 L C 0.290 177.160 176.870 0.000 0.000 1.036 113 L CA -0.684 54.175 54.840 0.033 0.000 0.807 113 L CB 1.170 43.285 42.059 0.093 0.000 1.231 113 L HN 0.520 nan 8.230 nan 0.000 0.438 114 R N 2.017 122.395 120.500 -0.204 0.000 2.337 114 R HA 0.471 4.811 4.340 -0.000 0.000 0.319 114 R C -1.692 174.423 176.300 -0.308 0.000 0.954 114 R CA -0.408 55.610 56.100 -0.136 0.000 0.840 114 R CB 0.681 30.896 30.300 -0.143 0.000 1.164 114 R HN 0.330 nan 8.270 nan 0.000 0.472 115 F N 2.099 121.994 119.950 -0.090 0.000 2.411 115 F HA 0.401 4.928 4.527 -0.000 0.000 0.352 115 F C 0.143 175.709 175.800 -0.391 0.000 1.123 115 F CA -0.227 57.648 58.000 -0.208 0.000 1.044 115 F CB 2.247 41.228 39.000 -0.032 0.000 1.135 115 F HN 0.374 nan 8.300 nan 0.000 0.461 116 S N 3.378 118.819 115.700 -0.431 0.000 2.532 116 S HA 0.757 5.227 4.470 -0.000 0.000 0.301 116 S C -1.249 172.967 174.600 -0.640 0.000 1.083 116 S CA -0.611 57.340 58.200 -0.415 0.000 1.025 116 S CB 1.123 64.151 63.200 -0.287 0.000 1.056 116 S HN 0.326 nan 8.310 nan 0.000 0.494 117 F N 1.683 121.640 119.950 0.011 0.000 2.539 117 F HA 0.513 5.040 4.527 -0.000 0.000 0.318 117 F C -0.127 175.711 175.800 0.063 0.000 1.135 117 F CA -0.697 57.337 58.000 0.057 0.000 0.915 117 F CB 1.508 40.441 39.000 -0.110 0.000 1.176 117 F HN 0.336 nan 8.300 nan 0.000 0.440 118 M N 4.738 124.657 119.600 0.531 0.000 2.167 118 M HA 0.469 4.949 4.480 -0.000 0.000 0.333 118 M C -1.540 175.142 176.300 0.637 0.000 1.030 118 M CA -0.793 54.825 55.300 0.530 0.000 0.963 118 M CB 1.082 33.969 32.600 0.477 0.000 1.589 118 M HN 0.600 nan 8.290 nan 0.000 0.431 119 F N 5.258 125.556 119.950 0.580 0.000 2.438 119 F HA 0.307 4.834 4.527 -0.000 0.000 0.356 119 F C -0.224 175.725 175.800 0.248 0.000 1.099 119 F CA -0.268 57.971 58.000 0.398 0.000 1.185 119 F CB 0.750 39.906 39.000 0.260 0.000 1.115 119 F HN 0.658 nan 8.300 nan 0.000 0.526 120 C N 5.661 124.683 119.300 -0.462 0.000 2.647 120 C HA 0.428 4.888 4.460 -0.000 0.000 0.296 120 C C 1.268 175.954 174.990 -0.507 0.000 1.403 120 C CA -0.358 58.462 59.018 -0.331 0.000 1.781 120 C CB -1.359 26.312 27.740 -0.115 0.000 2.464 120 C HN 1.008 nan 8.230 nan 0.000 0.559 121 G N 1.192 109.319 108.800 -1.121 0.000 2.535 121 G HA2 0.451 4.411 3.960 -0.000 0.000 0.282 121 G HA3 0.451 4.411 3.960 -0.000 0.000 0.282 121 G C 0.409 175.220 174.900 -0.149 0.000 1.350 121 G CA 0.328 45.087 45.100 -0.568 0.000 1.039 121 G HN 0.449 nan 8.290 nan 0.000 0.509 122 T N -3.247 111.309 114.554 0.003 0.000 2.766 122 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 122 T C 1.681 176.428 174.700 0.079 0.000 1.024 122 T CA 0.516 62.639 62.100 0.037 0.000 1.018 122 T CB 1.124 70.018 68.868 0.043 0.000 1.002 122 T HN 0.941 nan 8.240 nan 0.000 0.532 123 A N 0.777 123.633 122.820 0.060 0.000 2.121 123 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 123 A C 2.151 179.763 177.584 0.047 0.000 1.154 123 A CA 0.738 52.815 52.037 0.065 0.000 0.679 123 A CB -0.712 18.316 19.000 0.047 0.000 0.795 123 A HN 0.866 nan 8.150 nan 0.000 0.458 124 N N -0.211 118.508 118.700 0.032 0.000 2.280 124 N HA 0.008 4.748 4.740 -0.000 0.000 0.192 124 N C -0.505 174.988 175.510 -0.028 0.000 1.109 124 N CA 0.271 53.324 53.050 0.005 0.000 0.855 124 N CB 0.368 38.859 38.487 0.007 0.000 0.974 124 N HN 0.265 nan 8.380 nan 0.000 0.482 125 T N 1.114 115.657 114.554 -0.018 0.000 2.771 125 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 125 T C 0.747 175.318 174.700 -0.215 0.000 0.954 125 T CA -0.318 61.700 62.100 -0.138 0.000 1.045 125 T CB 1.545 70.371 68.868 -0.070 0.000 0.917 125 T HN 0.138 nan 8.240 nan 0.000 0.484 126 T N 1.110 115.467 114.554 -0.329 0.000 2.950 126 T HA 0.844 5.194 4.350 -0.000 0.000 0.288 126 T C -0.821 173.600 174.700 -0.465 0.000 1.035 126 T CA -0.967 60.927 62.100 -0.344 0.000 1.028 126 T CB 1.520 70.263 68.868 -0.208 0.000 1.109 126 T HN 0.487 nan 8.240 nan 0.000 0.514 127 L N -0.222 120.726 121.223 -0.460 0.000 2.765 127 L HA 0.558 4.898 4.340 -0.000 0.000 0.254 127 L C -1.983 174.647 176.870 -0.401 0.000 0.939 127 L CA -0.516 54.076 54.840 -0.413 0.000 0.949 127 L CB 1.690 43.389 42.059 -0.601 0.000 1.521 127 L HN 0.896 nan 8.230 nan 0.000 0.434 128 K N 3.392 123.660 120.400 -0.220 0.000 2.463 128 K HA 0.828 5.148 4.320 -0.000 0.000 0.255 128 K C -1.612 174.934 176.600 -0.089 0.000 0.942 128 K CA -0.722 55.468 56.287 -0.162 0.000 0.814 128 K CB 2.481 34.944 32.500 -0.060 0.000 1.122 128 K HN 0.399 nan 8.250 nan 0.000 0.425 129 V N 3.802 123.664 119.914 -0.086 0.000 2.864 129 V HA 0.464 4.584 4.120 -0.000 0.000 0.314 129 V C -0.909 175.250 176.094 0.109 0.000 1.073 129 V CA -1.042 61.249 62.300 -0.016 0.000 0.956 129 V CB 2.181 33.964 31.823 -0.067 0.000 1.023 129 V HN 0.632 nan 8.190 nan 0.000 0.435 130 L N 4.772 126.055 121.223 0.101 0.000 2.298 130 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 130 L C -1.244 175.706 176.870 0.132 0.000 1.013 130 L CA -0.329 54.598 54.840 0.145 0.000 0.824 130 L CB 1.031 43.151 42.059 0.101 0.000 1.221 130 L HN 0.549 nan 8.230 nan 0.000 0.418 131 L N 5.835 127.138 121.223 0.134 0.000 2.287 131 L HA 0.762 5.102 4.340 -0.000 0.000 0.287 131 L C -0.082 176.891 176.870 0.171 0.000 1.022 131 L CA -0.222 54.654 54.840 0.059 0.000 0.814 131 L CB 1.562 43.634 42.059 0.022 0.000 1.217 131 L HN 0.717 nan 8.230 nan 0.000 0.420 132 A N 3.085 126.006 122.820 0.167 0.000 2.374 132 A HA 0.671 4.991 4.320 -0.000 0.000 0.317 132 A C -1.814 175.911 177.584 0.236 0.000 1.094 132 A CA -0.443 51.729 52.037 0.224 0.000 0.765 132 A CB 1.380 20.487 19.000 0.178 0.000 1.268 132 A HN 0.564 nan 8.150 nan 0.000 0.438 133 Y N 1.274 121.648 120.300 0.123 0.000 2.328 133 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 133 Y C -0.463 175.502 175.900 0.108 0.000 0.960 133 Y CA -0.615 57.546 58.100 0.101 0.000 1.134 133 Y CB 1.696 40.211 38.460 0.091 0.000 1.166 133 Y HN 0.516 nan 8.280 nan 0.000 0.464 134 T N 9.606 123.899 114.554 -0.435 0.000 2.753 134 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 134 T C -2.646 171.623 174.700 -0.719 0.000 0.981 134 T CA -1.378 60.479 62.100 -0.406 0.000 0.956 134 T CB 0.989 69.840 68.868 -0.029 0.000 0.936 134 T HN 0.458 nan 8.240 nan 0.000 0.463 135 P HA 0.148 nan 4.420 nan 0.000 0.270 135 P C -2.093 175.067 177.300 -0.232 0.000 1.223 135 P CA -1.106 61.706 63.100 -0.480 0.000 0.785 135 P CB -0.157 31.392 31.700 -0.252 0.000 0.923 136 P HA 0.017 nan 4.420 nan 0.000 0.274 136 P C 0.539 177.795 177.300 -0.073 0.000 1.264 136 P CA 0.447 63.478 63.100 -0.114 0.000 0.795 136 P CB 0.083 31.703 31.700 -0.133 0.000 1.064 137 G N -1.246 107.531 108.800 -0.039 0.000 2.141 137 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 137 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 137 G C -0.140 174.764 174.900 0.007 0.000 0.982 137 G CA 0.220 45.308 45.100 -0.019 0.000 0.662 137 G HN 0.691 nan 8.290 nan 0.000 0.527 138 I N -1.133 119.460 120.570 0.039 0.000 3.021 138 I HA 0.620 4.790 4.170 -0.000 0.000 0.305 138 I C 0.609 176.804 176.117 0.130 0.000 1.434 138 I CA -0.508 60.825 61.300 0.054 0.000 0.969 138 I CB 1.439 39.453 38.000 0.023 0.000 1.328 138 I HN 0.269 nan 8.210 nan 0.000 0.486 139 G N 2.299 111.151 108.800 0.086 0.000 2.580 139 G HA2 0.336 4.296 3.960 -0.000 0.000 0.278 139 G HA3 0.336 4.296 3.960 -0.000 0.000 0.278 139 G C -0.924 173.953 174.900 -0.038 0.000 1.212 139 G CA -0.656 44.483 45.100 0.064 0.000 0.939 139 G HN 0.791 nan 8.290 nan 0.000 0.513 140 K N 0.769 120.925 120.400 -0.407 0.000 2.382 140 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 140 K C -2.302 174.218 176.600 -0.132 0.000 1.009 140 K CA -0.969 55.026 56.287 -0.487 0.000 0.970 140 K CB 0.674 32.662 32.500 -0.854 0.000 0.934 140 K HN 0.190 nan 8.250 nan 0.000 0.479 141 P HA -0.033 nan 4.420 nan 0.000 0.265 141 P C -0.656 176.731 177.300 0.144 0.000 1.193 141 P CA 0.002 63.134 63.100 0.053 0.000 0.765 141 P CB 0.724 32.469 31.700 0.075 0.000 0.823 142 R N 0.978 121.517 120.500 0.065 0.000 2.246 142 R HA 0.105 4.444 4.340 -0.000 0.000 0.199 142 R C 0.972 177.362 176.300 0.150 0.000 0.984 142 R CA 0.430 56.598 56.100 0.112 0.000 1.015 142 R CB 0.040 30.358 30.300 0.030 0.000 0.930 142 R HN 0.655 nan 8.270 nan 0.000 0.475 143 S N -1.392 114.230 115.700 -0.130 0.000 2.638 143 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 143 S C 0.279 174.086 174.600 -1.322 0.000 1.157 143 S CA -1.089 56.806 58.200 -0.509 0.000 0.826 143 S CB 2.458 65.492 63.200 -0.276 0.000 1.139 143 S HN 0.034 nan 8.310 nan 0.000 0.474 144 R N 0.842 120.463 120.500 -1.464 0.000 2.081 144 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 144 R C 2.138 177.961 176.300 -0.794 0.000 1.131 144 R CA 1.615 56.833 56.100 -1.470 0.000 0.960 144 R CB -0.384 29.467 30.300 -0.748 0.000 0.856 144 R HN 0.773 nan 8.270 nan 0.000 0.436 145 K N 0.551 120.648 120.400 -0.505 0.000 2.103 145 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 145 K C 1.820 178.237 176.600 -0.305 0.000 1.048 145 K CA 1.734 57.824 56.287 -0.329 0.000 0.930 145 K CB -0.015 32.353 32.500 -0.220 0.000 0.716 145 K HN 0.268 nan 8.250 nan 0.000 0.444 146 E N -0.422 119.583 120.200 -0.325 0.000 2.072 146 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 146 E C 1.848 178.312 176.600 -0.227 0.000 0.985 146 E CA 0.900 57.163 56.400 -0.229 0.000 0.801 146 E CB -0.028 29.561 29.700 -0.185 0.000 0.750 146 E HN 0.428 nan 8.360 nan 0.000 0.452 147 A N 1.668 124.283 122.820 -0.342 0.000 1.873 147 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 147 A C 2.162 179.605 177.584 -0.234 0.000 1.186 147 A CA 1.457 53.358 52.037 -0.227 0.000 0.616 147 A CB -0.563 18.285 19.000 -0.253 0.000 0.823 147 A HN 0.339 nan 8.150 nan 0.000 0.442 148 M N 0.076 119.441 119.600 -0.391 0.000 2.260 148 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 148 M C 1.454 177.581 176.300 -0.288 0.000 1.066 148 M CA 1.694 56.678 55.300 -0.528 0.000 1.082 148 M CB -0.855 31.446 32.600 -0.499 0.000 1.388 148 M HN 0.416 nan 8.290 nan 0.000 0.419 149 L N -0.097 121.033 121.223 -0.155 0.000 2.465 149 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 149 L C 1.602 178.478 176.870 0.010 0.000 1.145 149 L CA 0.218 55.025 54.840 -0.055 0.000 0.834 149 L CB -0.891 41.127 42.059 -0.068 0.000 0.944 149 L HN 0.376 nan 8.230 nan 0.000 0.451 150 G N -0.957 107.858 108.800 0.024 0.000 2.736 150 G HA2 0.271 4.231 3.960 -0.000 0.000 0.229 150 G HA3 0.271 4.231 3.960 -0.000 0.000 0.229 150 G C -0.469 174.542 174.900 0.184 0.000 1.380 150 G CA -0.315 44.815 45.100 0.050 0.000 1.040 150 G HN -0.081 nan 8.290 nan 0.000 0.568 151 T N 1.190 115.843 114.554 0.165 0.000 2.870 151 T HA 0.450 4.800 4.350 -0.000 0.000 0.300 151 T C -0.140 174.728 174.700 0.281 0.000 0.989 151 T CA 0.327 62.553 62.100 0.211 0.000 1.139 151 T CB 0.091 69.138 68.868 0.299 0.000 0.920 151 T HN 0.726 nan 8.240 nan 0.000 0.537 152 H N -0.543 118.592 119.070 0.109 0.000 3.014 152 H HA 0.637 5.193 4.556 -0.000 0.000 0.337 152 H C -2.116 173.271 175.328 0.098 0.000 1.320 152 H CA -0.961 55.149 56.048 0.104 0.000 1.128 152 H CB 0.701 30.505 29.762 0.071 0.000 1.862 152 H HN 0.362 nan 8.280 nan 0.000 0.536 153 V N 1.699 121.722 119.914 0.182 0.000 2.638 153 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 153 V C -0.276 175.951 176.094 0.223 0.000 1.052 153 V CA -0.876 61.501 62.300 0.129 0.000 0.885 153 V CB 1.937 33.835 31.823 0.124 0.000 0.999 153 V HN 0.594 nan 8.190 nan 0.000 0.424 154 V N 4.192 124.231 119.914 0.208 0.000 2.333 154 V HA 0.288 4.408 4.120 -0.000 0.000 0.274 154 V C -0.611 175.636 176.094 0.256 0.000 1.028 154 V CA -0.464 61.967 62.300 0.219 0.000 0.851 154 V CB 1.112 33.038 31.823 0.173 0.000 1.000 154 V HN 0.878 nan 8.190 nan 0.000 0.456 155 W N 5.895 127.224 121.300 0.048 0.000 2.332 155 W HA 0.494 5.154 4.660 -0.000 0.000 0.306 155 W C -0.310 176.211 176.519 0.004 0.000 1.149 155 W CA -1.423 55.945 57.345 0.038 0.000 1.271 155 W CB 0.968 30.457 29.460 0.048 0.000 1.243 155 W HN 0.640 nan 8.180 nan 0.000 0.459 156 D N 5.530 126.058 120.400 0.213 0.000 2.373 156 D HA 0.271 4.911 4.640 -0.000 0.000 0.227 156 D C -0.478 175.739 176.300 -0.139 0.000 1.091 156 D CA -0.409 53.561 54.000 -0.049 0.000 0.840 156 D CB 1.193 42.009 40.800 0.026 0.000 1.060 156 D HN 0.227 nan 8.370 nan 0.000 0.502 157 V N 2.403 122.025 119.914 -0.486 0.000 2.572 157 V HA 0.869 4.989 4.120 -0.000 0.000 0.291 157 V C 0.665 176.662 176.094 -0.161 0.000 1.039 157 V CA 0.361 62.413 62.300 -0.414 0.000 1.055 157 V CB 0.721 32.024 31.823 -0.866 0.000 0.969 157 V HN 0.595 nan 8.190 nan 0.000 0.482 158 G N 2.931 111.734 108.800 0.005 0.000 2.827 158 G HA2 0.293 4.253 3.960 -0.000 0.000 0.202 158 G HA3 0.293 4.253 3.960 -0.000 0.000 0.202 158 G C 0.145 175.095 174.900 0.083 0.000 1.185 158 G CA -0.120 44.996 45.100 0.027 0.000 0.920 158 G HN 0.659 nan 8.290 nan 0.000 0.550 159 L N 0.510 121.777 121.223 0.073 0.000 2.042 159 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 159 L C 1.062 177.994 176.870 0.103 0.000 1.076 159 L CA 1.648 56.535 54.840 0.077 0.000 0.749 159 L CB -0.696 41.397 42.059 0.056 0.000 0.893 159 L HN 0.464 nan 8.230 nan 0.000 0.432 160 Q N -0.659 119.213 119.800 0.119 0.000 2.314 160 Q HA 0.065 4.405 4.340 -0.000 0.000 0.257 160 Q C 1.394 177.527 176.000 0.221 0.000 0.975 160 Q CA 0.168 56.053 55.803 0.136 0.000 0.933 160 Q CB 1.304 30.107 28.738 0.109 0.000 1.195 160 Q HN 0.322 nan 8.270 nan 0.000 0.426 161 S N 1.325 117.162 115.700 0.227 0.000 2.383 161 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 161 S C 0.894 175.747 174.600 0.423 0.000 1.026 161 S CA 0.603 59.010 58.200 0.345 0.000 0.981 161 S CB 0.093 63.455 63.200 0.271 0.000 0.818 161 S HN 0.492 nan 8.310 nan 0.000 0.472 162 T N 1.681 116.360 114.554 0.207 0.000 2.902 162 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 162 T C -0.768 173.866 174.700 -0.111 0.000 1.009 162 T CA -0.553 61.577 62.100 0.049 0.000 1.051 162 T CB 1.904 70.735 68.868 -0.062 0.000 0.999 162 T HN 0.190 nan 8.240 nan 0.000 0.474 163 V N 1.396 121.080 119.914 -0.384 0.000 2.962 163 V HA 0.750 4.870 4.120 -0.000 0.000 0.313 163 V C -1.123 174.834 176.094 -0.229 0.000 1.099 163 V CA -0.492 61.552 62.300 -0.426 0.000 0.971 163 V CB 2.609 33.841 31.823 -0.986 0.000 1.028 163 V HN 0.967 nan 8.190 nan 0.000 0.430 164 S N 4.836 120.473 115.700 -0.105 0.000 2.532 164 S HA 0.704 5.174 4.470 -0.000 0.000 0.299 164 S C -1.112 173.534 174.600 0.076 0.000 1.105 164 S CA -0.382 57.806 58.200 -0.020 0.000 1.018 164 S CB 1.519 64.686 63.200 -0.055 0.000 1.021 164 S HN 0.783 nan 8.310 nan 0.000 0.483 165 L N 4.109 125.446 121.223 0.190 0.000 2.313 165 L HA 0.723 5.063 4.340 -0.000 0.000 0.283 165 L C -1.196 175.807 176.870 0.221 0.000 1.013 165 L CA -0.420 54.556 54.840 0.227 0.000 0.816 165 L CB 1.338 43.604 42.059 0.345 0.000 1.236 165 L HN 0.441 nan 8.230 nan 0.000 0.419 166 V N 5.909 125.913 119.914 0.151 0.000 2.394 166 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 166 V C -0.178 175.977 176.094 0.102 0.000 1.031 166 V CA -0.685 61.692 62.300 0.129 0.000 0.881 166 V CB 1.635 33.504 31.823 0.078 0.000 0.982 166 V HN 0.537 nan 8.190 nan 0.000 0.451 167 V N 8.523 128.489 119.914 0.087 0.000 2.339 167 V HA 0.250 4.370 4.120 -0.000 0.000 0.261 167 V C -2.119 173.921 176.094 -0.091 0.000 1.058 167 V CA -1.668 60.518 62.300 -0.190 0.000 0.897 167 V CB 0.983 32.663 31.823 -0.238 0.000 1.052 167 V HN 0.762 nan 8.190 nan 0.000 0.480 168 P HA -0.050 nan 4.420 nan 0.000 0.269 168 P C -0.210 177.162 177.300 0.120 0.000 1.215 168 P CA -0.328 62.820 63.100 0.080 0.000 0.780 168 P CB 0.531 32.291 31.700 0.100 0.000 0.898 169 W N 5.561 126.855 121.300 -0.010 0.000 2.585 169 W HA 0.301 4.961 4.660 -0.000 0.000 0.337 169 W C -1.435 175.067 176.519 -0.029 0.000 1.226 169 W CA -0.072 57.245 57.345 -0.047 0.000 1.463 169 W CB -0.105 29.296 29.460 -0.098 0.000 1.458 169 W HN 0.277 nan 8.180 nan 0.000 0.458 170 I N 6.531 126.854 120.570 -0.413 0.000 2.437 170 I HA 0.131 4.301 4.170 -0.000 0.000 0.279 170 I C -0.041 175.721 176.117 -0.591 0.000 1.028 170 I CA -0.078 61.023 61.300 -0.331 0.000 1.142 170 I CB 1.302 39.271 38.000 -0.052 0.000 1.266 170 I HN 0.173 nan 8.210 nan 0.000 0.461 171 S N 3.306 118.588 115.700 -0.696 0.000 2.570 171 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 171 S C 0.501 174.910 174.600 -0.319 0.000 1.149 171 S CA 0.126 57.940 58.200 -0.644 0.000 0.837 171 S CB 1.879 64.400 63.200 -1.132 0.000 1.124 171 S HN 0.587 nan 8.310 nan 0.000 0.465 172 A N 2.137 124.813 122.820 -0.239 0.000 1.843 172 A HA 0.261 4.581 4.320 -0.000 0.000 0.213 172 A C 1.116 178.684 177.584 -0.028 0.000 1.202 172 A CA 1.327 53.302 52.037 -0.104 0.000 0.607 172 A CB -1.217 17.737 19.000 -0.076 0.000 0.847 172 A HN 1.370 nan 8.150 nan 0.000 0.445 173 S N -0.936 114.756 115.700 -0.013 0.000 2.601 173 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 173 S C 0.531 175.212 174.600 0.135 0.000 1.305 173 S CA 0.138 58.385 58.200 0.079 0.000 1.022 173 S CB 1.417 64.698 63.200 0.135 0.000 0.940 173 S HN 0.371 nan 8.310 nan 0.000 0.525 174 Q N 0.755 120.631 119.800 0.126 0.000 2.170 174 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 174 Q C -0.904 175.005 176.000 -0.152 0.000 0.976 174 Q CA 1.551 57.382 55.803 0.046 0.000 0.858 174 Q CB -0.177 28.543 28.738 -0.029 0.000 0.907 174 Q HN 0.809 nan 8.270 nan 0.000 0.433 175 Y N -1.066 119.214 120.300 -0.033 0.000 2.602 175 Y HA 0.597 5.147 4.550 -0.000 0.000 0.342 175 Y C -0.206 175.621 175.900 -0.121 0.000 1.029 175 Y CA -1.164 56.827 58.100 -0.182 0.000 1.080 175 Y CB 1.758 40.009 38.460 -0.348 0.000 1.284 175 Y HN -0.266 nan 8.280 nan 0.000 0.485 176 R N 0.301 120.786 120.500 -0.025 0.000 2.888 176 R HA 0.507 4.847 4.340 -0.000 0.000 0.266 176 R C -1.705 174.667 176.300 0.119 0.000 1.020 176 R CA -1.075 55.003 56.100 -0.035 0.000 0.963 176 R CB 1.642 31.857 30.300 -0.142 0.000 1.197 176 R HN 0.440 nan 8.270 nan 0.000 0.481 177 F N 0.077 120.240 119.950 0.354 0.000 2.443 177 F HA 0.084 4.611 4.527 -0.000 0.000 0.353 177 F C 1.856 177.983 175.800 0.545 0.000 1.101 177 F CA 0.417 58.679 58.000 0.437 0.000 1.226 177 F CB 1.413 40.608 39.000 0.326 0.000 1.140 177 F HN 0.515 nan 8.300 nan 0.000 0.557 178 T N 0.736 115.723 114.554 0.722 0.000 2.821 178 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 178 T C 1.030 175.925 174.700 0.325 0.000 1.046 178 T CA 1.193 63.592 62.100 0.498 0.000 1.139 178 T CB -0.095 68.995 68.868 0.370 0.000 0.871 178 T HN 0.594 nan 8.240 nan 0.000 0.454 179 T N 2.009 116.752 114.554 0.316 0.000 2.899 179 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 179 T C -2.733 172.090 174.700 0.205 0.000 1.033 179 T CA -1.881 60.331 62.100 0.186 0.000 1.084 179 T CB 0.792 69.723 68.868 0.104 0.000 0.979 179 T HN -0.059 nan 8.240 nan 0.000 0.532 180 P HA 0.190 nan 4.420 nan 0.000 0.257 180 P C -1.282 176.098 177.300 0.133 0.000 1.189 180 P CA 0.359 63.548 63.100 0.149 0.000 0.780 180 P CB 0.126 31.897 31.700 0.119 0.000 0.772 181 D N 1.593 122.102 120.400 0.182 0.000 2.757 181 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 181 D C 0.934 177.345 176.300 0.185 0.000 1.168 181 D CA -0.537 53.568 54.000 0.175 0.000 0.870 181 D CB 1.128 42.079 40.800 0.252 0.000 1.411 181 D HN 0.074 nan 8.370 nan 0.000 0.525 182 T N 1.998 116.644 114.554 0.154 0.000 2.607 182 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 182 T C 1.630 176.424 174.700 0.158 0.000 1.049 182 T CA 1.436 63.619 62.100 0.139 0.000 1.162 182 T CB -0.706 68.237 68.868 0.126 0.000 0.863 182 T HN 0.616 nan 8.240 nan 0.000 0.424 183 Y N 2.987 123.345 120.300 0.096 0.000 2.256 183 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 183 Y C 2.128 178.085 175.900 0.094 0.000 1.155 183 Y CA 1.319 59.474 58.100 0.091 0.000 1.203 183 Y CB -0.282 38.244 38.460 0.110 0.000 0.980 183 Y HN 0.301 nan 8.280 nan 0.000 0.530 184 S N -0.378 115.375 115.700 0.089 0.000 2.561 184 S HA 0.215 4.685 4.470 -0.000 0.000 0.245 184 S C 0.161 174.797 174.600 0.059 0.000 1.001 184 S CA -0.207 57.993 58.200 0.001 0.000 1.002 184 S CB -0.923 62.409 63.200 0.220 0.000 0.805 184 S HN 0.353 nan 8.310 nan 0.000 0.458 185 S N 1.071 116.789 115.700 0.029 0.000 2.488 185 S HA 0.580 5.050 4.470 -0.000 0.000 0.278 185 S C 1.150 175.740 174.600 -0.016 0.000 1.259 185 S CA -0.277 57.948 58.200 0.041 0.000 1.061 185 S CB 1.214 64.417 63.200 0.005 0.000 0.910 185 S HN 0.569 nan 8.310 nan 0.000 0.491 186 A N 3.425 126.295 122.820 0.082 0.000 2.119 186 A HA 0.527 4.847 4.320 -0.000 0.000 0.217 186 A C 1.412 179.050 177.584 0.090 0.000 1.153 186 A CA 0.644 52.742 52.037 0.102 0.000 0.692 186 A CB -1.109 18.105 19.000 0.356 0.000 0.799 186 A HN 2.100 nan 8.150 nan 0.000 0.458 187 G N -2.508 106.222 108.800 -0.115 0.000 2.352 187 G HA2 0.140 4.100 3.960 -0.000 0.000 0.324 187 G HA3 0.140 4.100 3.960 -0.000 0.000 0.324 187 G C -0.889 173.757 174.900 -0.424 0.000 1.249 187 G CA -0.463 44.463 45.100 -0.291 0.000 1.053 187 G HN 0.518 nan 8.290 nan 0.000 0.492 188 Y N -0.904 119.471 120.300 0.124 0.000 2.512 188 Y HA 0.755 5.305 4.550 -0.000 0.000 0.348 188 Y C 0.353 176.353 175.900 0.168 0.000 0.990 188 Y CA -0.908 57.274 58.100 0.136 0.000 1.033 188 Y CB 2.261 40.767 38.460 0.076 0.000 1.259 188 Y HN 0.700 nan 8.280 nan 0.000 0.461 189 I N 3.370 124.116 120.570 0.294 0.000 2.382 189 I HA 0.562 4.732 4.170 -0.000 0.000 0.286 189 I C -0.761 175.418 176.117 0.103 0.000 1.002 189 I CA -0.227 61.184 61.300 0.185 0.000 1.135 189 I CB 0.835 38.833 38.000 -0.004 0.000 1.288 189 I HN 0.829 nan 8.210 nan 0.000 0.448 190 T N 3.478 118.033 114.554 0.003 0.000 2.932 190 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 190 T C -0.727 173.643 174.700 -0.551 0.000 1.039 190 T CA -0.731 61.200 62.100 -0.281 0.000 1.024 190 T CB 1.641 70.469 68.868 -0.066 0.000 1.090 190 T HN 0.663 nan 8.240 nan 0.000 0.496 191 C N 2.513 121.147 119.300 -1.110 0.000 2.482 191 C HA 0.874 5.334 4.460 -0.000 0.000 0.317 191 C C -1.770 172.667 174.990 -0.922 0.000 1.197 191 C CA -0.696 57.745 59.018 -0.960 0.000 1.432 191 C CB -0.466 26.392 27.740 -1.469 0.000 2.062 191 C HN 0.910 nan 8.230 nan 0.000 0.471 192 W N 2.852 123.964 121.300 -0.313 0.000 2.975 192 W HA 0.530 5.190 4.660 -0.000 0.000 0.342 192 W C -1.068 175.335 176.519 -0.194 0.000 1.168 192 W CA -0.737 56.486 57.345 -0.202 0.000 1.141 192 W CB 0.447 29.838 29.460 -0.115 0.000 1.445 192 W HN 0.532 nan 8.180 nan 0.000 0.560 193 Y N 1.862 122.268 120.300 0.175 0.000 2.393 193 Y HA 0.070 4.620 4.550 -0.000 0.000 0.338 193 Y C 1.588 177.537 175.900 0.082 0.000 1.029 193 Y CA 0.209 58.363 58.100 0.090 0.000 1.239 193 Y CB 1.123 39.624 38.460 0.069 0.000 1.170 193 Y HN 0.454 nan 8.280 nan 0.000 0.515 194 Q N 1.888 121.791 119.800 0.171 0.000 2.163 194 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 194 Q C 1.109 177.163 176.000 0.090 0.000 0.954 194 Q CA 1.947 57.811 55.803 0.101 0.000 0.851 194 Q CB 0.303 29.079 28.738 0.064 0.000 0.928 194 Q HN 0.894 nan 8.270 nan 0.000 0.459 195 T N -3.221 111.398 114.554 0.108 0.000 2.977 195 T HA 0.408 4.758 4.350 -0.000 0.000 0.152 195 T C -0.238 174.514 174.700 0.087 0.000 0.867 195 T CA -0.026 62.115 62.100 0.067 0.000 0.917 195 T CB -0.031 68.852 68.868 0.024 0.000 2.051 195 T HN 0.163 nan 8.240 nan 0.000 0.350 196 N N -0.726 118.025 118.700 0.085 0.000 3.127 196 N HA 0.401 5.141 4.740 -0.000 0.000 0.239 196 N C -2.372 173.219 175.510 0.135 0.000 1.407 196 N CA -0.896 52.196 53.050 0.070 0.000 0.891 196 N CB 1.375 39.857 38.487 -0.009 0.000 1.447 196 N HN 0.468 nan 8.380 nan 0.000 0.507 197 F N 2.558 122.512 119.950 0.007 0.000 2.438 197 F HA 0.557 5.084 4.527 -0.000 0.000 0.360 197 F C -0.862 174.938 175.800 -0.000 0.000 1.118 197 F CA -0.146 57.877 58.000 0.037 0.000 1.164 197 F CB 0.163 39.231 39.000 0.112 0.000 1.131 197 F HN 0.149 nan 8.300 nan 0.000 0.527 198 V N 7.097 126.945 119.914 -0.110 0.000 2.555 198 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 198 V C -0.499 175.511 176.094 -0.141 0.000 1.038 198 V CA -0.711 61.562 62.300 -0.045 0.000 0.887 198 V CB 1.608 33.403 31.823 -0.048 0.000 0.991 198 V HN 0.698 nan 8.190 nan 0.000 0.434 199 V N 2.302 122.207 119.914 -0.014 0.000 3.114 199 V HA 0.795 4.915 4.120 -0.000 0.000 0.308 199 V C -2.869 173.237 176.094 0.021 0.000 1.168 199 V CA -2.104 60.190 62.300 -0.010 0.000 1.015 199 V CB 1.618 33.489 31.823 0.081 0.000 1.050 199 V HN 0.716 nan 8.190 nan 0.000 0.433 200 P HA 0.514 nan 4.420 nan 0.000 0.279 200 P C -2.789 174.529 177.300 0.030 0.000 1.276 200 P CA -1.539 61.571 63.100 0.017 0.000 0.801 200 P CB -0.077 31.630 31.700 0.011 0.000 1.127 201 P HA 0.013 nan 4.420 nan 0.000 0.272 201 P C -0.321 176.997 177.300 0.030 0.000 1.223 201 P CA 0.148 63.265 63.100 0.029 0.000 0.784 201 P CB 0.218 31.930 31.700 0.021 0.000 0.923 202 N N -1.534 117.186 118.700 0.033 0.000 2.776 202 N HA -0.088 4.651 4.740 -0.000 0.000 0.249 202 N C -0.767 174.766 175.510 0.039 0.000 1.111 202 N CA 1.068 54.138 53.050 0.032 0.000 0.711 202 N CB -1.823 36.679 38.487 0.024 0.000 1.065 202 N HN 0.479 nan 8.380 nan 0.000 0.556 203 T N 1.112 115.698 114.554 0.053 0.000 2.876 203 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 203 T C -2.385 172.372 174.700 0.094 0.000 1.014 203 T CA -0.997 61.143 62.100 0.067 0.000 0.986 203 T CB 2.868 71.776 68.868 0.067 0.000 1.021 203 T HN -0.109 nan 8.240 nan 0.000 0.458 204 P HA 0.114 nan 4.420 nan 0.000 0.264 204 P C 0.196 177.611 177.300 0.192 0.000 1.183 204 P CA -0.135 63.033 63.100 0.113 0.000 0.763 204 P CB 0.577 32.334 31.700 0.096 0.000 0.807 205 N N 0.636 119.416 118.700 0.133 0.000 2.434 205 N HA 0.015 4.755 4.740 -0.000 0.000 0.196 205 N C 0.403 175.858 175.510 -0.092 0.000 1.183 205 N CA 0.466 53.587 53.050 0.117 0.000 0.849 205 N CB 0.157 38.665 38.487 0.035 0.000 0.992 205 N HN 0.595 nan 8.380 nan 0.000 0.460 206 T N -3.097 111.458 114.554 0.001 0.000 2.894 206 T HA 0.812 5.162 4.350 -0.000 0.000 0.309 206 T C -1.119 173.663 174.700 0.136 0.000 1.208 206 T CA -0.892 61.127 62.100 -0.135 0.000 1.016 206 T CB 2.658 71.472 68.868 -0.089 0.000 1.192 206 T HN -0.009 nan 8.240 nan 0.000 0.491 207 A N 1.328 124.252 122.820 0.174 0.000 2.587 207 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 207 A C -1.014 176.624 177.584 0.092 0.000 1.087 207 A CA -0.895 51.244 52.037 0.171 0.000 0.692 207 A CB 1.554 20.724 19.000 0.285 0.000 1.291 207 A HN 0.764 nan 8.150 nan 0.000 0.407 208 E N 0.375 120.565 120.200 -0.017 0.000 2.250 208 E HA 0.605 4.955 4.350 -0.000 0.000 0.265 208 E C -0.764 175.864 176.600 0.046 0.000 1.033 208 E CA -0.457 55.960 56.400 0.028 0.000 0.888 208 E CB 1.838 31.545 29.700 0.013 0.000 1.151 208 E HN 0.695 nan 8.360 nan 0.000 0.412 209 M N 1.901 121.591 119.600 0.149 0.000 2.324 209 M HA 0.363 4.843 4.480 -0.000 0.000 0.288 209 M C -1.889 174.535 176.300 0.207 0.000 1.097 209 M CA -0.512 54.954 55.300 0.278 0.000 0.928 209 M CB 1.276 34.132 32.600 0.428 0.000 1.648 209 M HN 0.353 nan 8.290 nan 0.000 0.460 210 L N 3.687 125.027 121.223 0.196 0.000 2.334 210 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 210 L C -1.117 175.717 176.870 -0.060 0.000 1.036 210 L CA -0.826 53.999 54.840 -0.024 0.000 0.807 210 L CB 1.901 43.858 42.059 -0.170 0.000 1.231 210 L HN 0.782 nan 8.230 nan 0.000 0.438 211 C N 2.098 121.231 119.300 -0.278 0.000 2.408 211 C HA 0.688 5.148 4.460 -0.000 0.000 0.321 211 C C -0.324 174.357 174.990 -0.514 0.000 1.245 211 C CA -0.948 57.912 59.018 -0.263 0.000 1.523 211 C CB 0.355 28.067 27.740 -0.046 0.000 2.178 211 C HN 0.418 nan 8.230 nan 0.000 0.488 212 F N 1.472 121.233 119.950 -0.314 0.000 2.575 212 F HA 0.846 5.373 4.527 -0.000 0.000 0.330 212 F C 0.150 175.727 175.800 -0.372 0.000 1.056 212 F CA -1.076 56.759 58.000 -0.275 0.000 0.964 212 F CB 1.291 40.139 39.000 -0.254 0.000 1.258 212 F HN 0.365 nan 8.300 nan 0.000 0.484 213 V N 1.177 120.982 119.914 -0.182 0.000 2.932 213 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 213 V C -1.270 174.595 176.094 -0.381 0.000 1.147 213 V CA -0.201 61.814 62.300 -0.476 0.000 0.951 213 V CB 2.048 33.498 31.823 -0.621 0.000 1.031 213 V HN 1.034 nan 8.190 nan 0.000 0.426 214 S N 3.734 119.162 115.700 -0.453 0.000 2.643 214 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 214 S C -0.317 174.014 174.600 -0.449 0.000 1.166 214 S CA -0.261 57.708 58.200 -0.385 0.000 0.815 214 S CB 1.366 64.409 63.200 -0.262 0.000 1.139 214 S HN 1.644 nan 8.310 nan 0.000 0.472 215 G N -0.458 108.061 108.800 -0.468 0.000 2.389 215 G HA2 0.540 4.500 3.960 -0.000 0.000 0.317 215 G HA3 0.540 4.500 3.960 -0.000 0.000 0.317 215 G C -0.027 174.779 174.900 -0.156 0.000 1.137 215 G CA -0.640 44.187 45.100 -0.455 0.000 0.870 215 G HN 0.939 nan 8.290 nan 0.000 0.496 216 C N 0.463 119.744 119.300 -0.032 0.000 2.480 216 C HA 0.247 4.707 4.460 -0.000 0.000 0.344 216 C C 2.400 177.414 174.990 0.041 0.000 1.380 216 C CA -0.425 58.597 59.018 0.007 0.000 2.386 216 C CB 1.327 29.087 27.740 0.034 0.000 2.210 216 C HN 0.944 nan 8.230 nan 0.000 0.640 217 K N 0.734 121.145 120.400 0.018 0.000 2.362 217 K HA -0.187 4.133 4.320 -0.000 0.000 0.202 217 K C 0.312 176.919 176.600 0.012 0.000 1.045 217 K CA 2.354 58.648 56.287 0.011 0.000 0.936 217 K CB -0.346 32.153 32.500 -0.002 0.000 0.747 217 K HN 0.806 nan 8.250 nan 0.000 0.467 218 D N -0.357 120.056 120.400 0.022 0.000 2.501 218 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 218 D C -0.406 175.871 176.300 -0.039 0.000 1.202 218 D CA -0.738 53.241 54.000 -0.035 0.000 0.829 218 D CB -0.467 40.290 40.800 -0.073 0.000 1.023 218 D HN 0.168 nan 8.370 nan 0.000 0.499 219 F N 1.387 121.280 119.950 -0.095 0.000 2.443 219 F HA 0.399 4.926 4.527 -0.000 0.000 0.353 219 F C -0.431 175.309 175.800 -0.099 0.000 1.101 219 F CA -0.735 57.220 58.000 -0.075 0.000 1.226 219 F CB 0.944 39.926 39.000 -0.030 0.000 1.140 219 F HN 0.148 nan 8.300 nan 0.000 0.557 220 C N 7.811 126.621 119.300 -0.816 0.000 2.891 220 C HA 0.665 5.125 4.460 -0.000 0.000 0.342 220 C C -1.350 173.268 174.990 -0.621 0.000 1.126 220 C CA -1.000 57.685 59.018 -0.554 0.000 1.322 220 C CB 0.287 27.838 27.740 -0.315 0.000 1.763 220 C HN 0.865 nan 8.230 nan 0.000 0.491 221 L N 4.596 125.506 121.223 -0.523 0.000 2.330 221 L HA 0.781 5.121 4.340 -0.000 0.000 0.271 221 L C -0.027 176.606 176.870 -0.394 0.000 1.013 221 L CA -0.566 53.977 54.840 -0.496 0.000 0.816 221 L CB 1.749 43.290 42.059 -0.863 0.000 1.287 221 L HN 0.730 nan 8.230 nan 0.000 0.435 222 R N 2.695 123.137 120.500 -0.098 0.000 2.739 222 R HA 0.544 4.884 4.340 -0.000 0.000 0.271 222 R C -1.028 175.376 176.300 0.174 0.000 1.010 222 R CA -0.826 55.290 56.100 0.027 0.000 0.897 222 R CB 1.879 32.108 30.300 -0.118 0.000 1.236 222 R HN 0.694 nan 8.270 nan 0.000 0.466 223 M N 2.522 122.208 119.600 0.143 0.000 3.958 223 M HA -0.166 4.314 4.480 -0.000 0.000 0.158 223 M C -1.280 175.053 176.300 0.054 0.000 1.517 223 M CA 0.631 55.947 55.300 0.027 0.000 1.070 223 M CB -0.448 32.014 32.600 -0.230 0.000 1.339 223 M HN 0.766 nan 8.290 nan 0.000 0.286 224 A N 5.332 128.135 122.820 -0.028 0.000 2.511 224 A HA 0.557 4.877 4.320 -0.000 0.000 0.242 224 A C 0.326 177.790 177.584 -0.199 0.000 1.069 224 A CA 0.847 52.674 52.037 -0.351 0.000 0.763 224 A CB 0.315 19.108 19.000 -0.344 0.000 1.001 224 A HN 0.857 nan 8.150 nan 0.000 0.498 225 R N 1.517 121.895 120.500 -0.204 0.000 2.764 225 R HA 0.536 4.876 4.340 -0.000 0.000 0.270 225 R C -1.664 174.612 176.300 -0.040 0.000 1.014 225 R CA -0.976 55.072 56.100 -0.088 0.000 0.904 225 R CB 1.050 31.319 30.300 -0.052 0.000 1.236 225 R HN 0.482 nan 8.270 nan 0.000 0.466 226 D N 1.058 121.447 120.400 -0.019 0.000 2.345 226 D HA 0.085 4.724 4.640 -0.000 0.000 0.247 226 D C -0.361 175.880 176.300 -0.098 0.000 1.108 226 D CA 0.233 54.237 54.000 0.006 0.000 0.894 226 D CB 1.903 42.712 40.800 0.015 0.000 1.203 226 D HN 0.414 nan 8.370 nan 0.000 0.430 227 T N 0.317 114.722 114.554 -0.249 0.000 2.899 227 T HA 0.037 4.387 4.350 -0.000 0.000 0.295 227 T C 0.726 175.336 174.700 -0.150 0.000 1.033 227 T CA -0.561 61.324 62.100 -0.358 0.000 1.084 227 T CB 0.508 68.933 68.868 -0.737 0.000 0.979 227 T HN 0.384 nan 8.240 nan 0.000 0.532 228 D N 3.278 123.610 120.400 -0.114 0.000 2.431 228 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 228 D C 1.344 177.629 176.300 -0.025 0.000 1.130 228 D CA -0.021 53.951 54.000 -0.047 0.000 0.834 228 D CB -0.003 40.782 40.800 -0.025 0.000 0.985 228 D HN 0.442 nan 8.370 nan 0.000 0.504 229 L N -0.075 121.121 121.223 -0.044 0.000 2.628 229 L HA 0.187 4.527 4.340 -0.000 0.000 0.229 229 L C 0.329 177.249 176.870 0.083 0.000 1.137 229 L CA 0.170 55.014 54.840 0.006 0.000 0.909 229 L CB -0.211 41.832 42.059 -0.027 0.000 1.137 229 L HN 0.188 nan 8.230 nan 0.000 0.470 230 H N 1.024 120.069 119.070 -0.042 0.000 3.085 230 H HA 0.366 4.922 4.556 -0.000 0.000 0.356 230 H C -1.463 173.859 175.328 -0.011 0.000 1.178 230 H CA -0.599 55.441 56.048 -0.014 0.000 1.214 230 H CB 2.255 32.017 29.762 -0.000 0.000 1.881 230 H HN 0.076 nan 8.280 nan 0.000 0.538 231 K N 2.670 122.792 120.400 -0.462 0.000 2.439 231 K HA 0.436 4.756 4.320 -0.000 0.000 0.260 231 K C -1.230 175.195 176.600 -0.291 0.000 1.032 231 K CA -1.122 55.020 56.287 -0.242 0.000 0.882 231 K CB 2.635 35.047 32.500 -0.148 0.000 1.420 231 K HN 0.413 nan 8.250 nan 0.000 0.455 232 Q N 1.088 120.820 119.800 -0.114 0.000 2.337 232 Q HA 0.185 4.525 4.340 -0.000 0.000 0.260 232 Q C -0.870 175.103 176.000 -0.045 0.000 0.982 232 Q CA -0.454 55.312 55.803 -0.063 0.000 0.734 232 Q CB 1.608 30.348 28.738 0.004 0.000 1.272 232 Q HN 0.854 nan 8.270 nan 0.000 0.461 233 T N -0.110 114.415 114.554 -0.049 0.000 3.145 233 T HA 0.556 4.906 4.350 -0.000 0.000 0.255 233 T C 0.471 175.159 174.700 -0.019 0.000 1.039 233 T CA 0.220 62.300 62.100 -0.034 0.000 0.928 233 T CB 0.586 69.431 68.868 -0.039 0.000 1.029 233 T HN 0.543 nan 8.240 nan 0.000 0.554 234 G N 1.659 110.452 108.800 -0.013 0.000 2.506 234 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 234 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 234 G C -3.279 171.623 174.900 0.002 0.000 1.425 234 G CA -1.143 43.954 45.100 -0.005 0.000 0.788 234 G HN 0.062 nan 8.290 nan 0.000 0.490 235 P HA 0.407 nan 4.420 nan 0.000 0.276 235 P C -0.415 176.892 177.300 0.011 0.000 1.230 235 P CA -0.176 62.929 63.100 0.009 0.000 0.776 235 P CB 1.372 33.076 31.700 0.007 0.000 0.888 236 I N 3.174 123.754 120.570 0.017 0.000 2.291 236 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 236 I C 1.405 177.530 176.117 0.015 0.000 1.064 236 I CA -0.148 61.164 61.300 0.019 0.000 1.269 236 I CB 0.622 38.639 38.000 0.028 0.000 1.418 236 I HN 0.394 nan 8.210 nan 0.000 0.485 237 T N 1.993 116.554 114.554 0.012 0.000 2.897 237 T HA 0.409 4.759 4.350 -0.000 0.000 0.278 237 T C -0.080 174.625 174.700 0.009 0.000 0.981 237 T CA -0.728 61.377 62.100 0.009 0.000 0.973 237 T CB 1.649 70.521 68.868 0.007 0.000 1.092 237 T HN 0.491 nan 8.240 nan 0.000 0.543 238 Q N 0.000 119.804 119.800 0.007 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481