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 1h3p_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLKL ScAASGFTFS SYAMSWVRQS PEKRLEWVAE DATA SEQUENCE VSDGSYAYYP DTLTGRFTIS RDNAKNTLYL ELRSEDTAMY YcASXFNWDV DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSXX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SSGVHTFPAV LQSDLYTLSS SVTVPSSPRP SETVTcNVAH DATA SEQUENCE PASSTKVDKK IVPRDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.499 176.600 -0.169 0.000 1.382 1 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 1 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 2 V N 0.669 120.412 119.914 -0.286 0.000 2.881 2 V HA 0.522 4.598 4.120 -0.073 0.000 0.303 2 V C -0.673 175.128 176.094 -0.488 0.000 1.070 2 V CA 0.375 62.488 62.300 -0.313 0.000 1.074 2 V CB 1.155 32.684 31.823 -0.489 0.000 1.012 2 V HN 0.684 nan 8.190 nan 0.000 0.482 3 Q N 4.319 123.995 119.800 -0.206 0.000 2.289 3 Q HA 0.560 4.857 4.340 -0.073 0.000 0.270 3 Q C -1.704 174.377 176.000 0.135 0.000 1.038 3 Q CA -0.564 55.188 55.803 -0.086 0.000 0.812 3 Q CB 2.326 31.048 28.738 -0.027 0.000 1.300 3 Q HN 0.839 nan 8.270 nan 0.000 0.427 4 L N 2.952 124.371 121.223 0.326 0.000 2.388 4 L HA 0.502 4.798 4.340 -0.073 0.000 0.267 4 L C -0.942 176.020 176.870 0.154 0.000 0.995 4 L CA -0.757 54.218 54.840 0.225 0.000 0.864 4 L CB 1.691 43.905 42.059 0.259 0.000 1.216 4 L HN 0.281 nan 8.230 nan 0.000 0.430 5 V N 3.010 122.965 119.914 0.068 0.000 2.328 5 V HA 0.290 4.367 4.120 -0.073 0.000 0.278 5 V C 0.213 176.341 176.094 0.057 0.000 1.021 5 V CA -0.714 61.626 62.300 0.067 0.000 0.838 5 V CB 1.223 33.072 31.823 0.044 0.000 0.999 5 V HN 0.659 nan 8.190 nan 0.000 0.447 6 E N 4.125 124.388 120.200 0.104 0.000 2.283 6 E HA 0.752 5.059 4.350 -0.073 0.000 0.271 6 E C -0.338 176.344 176.600 0.137 0.000 1.031 6 E CA -0.465 56.046 56.400 0.185 0.000 0.868 6 E CB 2.155 32.061 29.700 0.345 0.000 1.094 6 E HN 0.631 nan 8.360 nan 0.000 0.401 7 S N -1.110 114.674 115.700 0.140 0.000 2.672 7 S HA 0.665 5.092 4.470 -0.073 0.000 0.271 7 S C 0.591 175.219 174.600 0.046 0.000 1.171 7 S CA -0.376 57.867 58.200 0.070 0.000 0.817 7 S CB 1.117 64.346 63.200 0.050 0.000 1.150 7 S HN 1.204 nan 8.310 nan 0.000 0.478 8 G N -0.677 108.127 108.800 0.006 0.000 2.175 8 G HA2 0.038 3.954 3.960 -0.073 0.000 0.244 8 G HA3 0.038 3.954 3.960 -0.073 0.000 0.244 8 G C 0.672 175.532 174.900 -0.066 0.000 0.982 8 G CA 0.264 45.350 45.100 -0.023 0.000 0.641 8 G HN 1.510 nan 8.290 nan 0.000 0.527 9 G N -0.743 108.018 108.800 -0.066 0.000 2.621 9 G HA2 0.825 4.741 3.960 -0.073 0.000 0.271 9 G HA3 0.825 4.741 3.960 -0.073 0.000 0.271 9 G C 0.701 175.552 174.900 -0.080 0.000 1.236 9 G CA 0.961 46.004 45.100 -0.096 0.000 0.958 9 G HN 1.876 nan 8.290 nan 0.000 0.512 10 G N -1.767 106.984 108.800 -0.083 0.000 2.302 10 G HA2 0.391 4.307 3.960 -0.073 0.000 0.276 10 G HA3 0.391 4.307 3.960 -0.073 0.000 0.276 10 G C -1.288 173.580 174.900 -0.054 0.000 1.316 10 G CA -0.289 44.767 45.100 -0.072 0.000 0.988 10 G HN 1.347 nan 8.290 nan 0.000 0.479 11 L N 0.384 121.590 121.223 -0.029 0.000 2.367 11 L HA 0.768 5.065 4.340 -0.073 0.000 0.275 11 L C 0.202 177.087 176.870 0.026 0.000 1.129 11 L CA -0.341 54.514 54.840 0.025 0.000 0.839 11 L CB 1.139 43.258 42.059 0.101 0.000 1.133 11 L HN 1.312 nan 8.230 nan 0.000 0.453 12 V N 5.848 125.782 119.914 0.032 0.000 2.808 12 V HA 0.423 4.499 4.120 -0.073 0.000 0.308 12 V C -0.432 175.678 176.094 0.027 0.000 1.099 12 V CA -0.926 61.379 62.300 0.008 0.000 0.920 12 V CB 2.035 33.835 31.823 -0.038 0.000 1.014 12 V HN 0.850 nan 8.190 nan 0.000 0.425 13 K N 6.470 126.881 120.400 0.018 0.000 2.382 13 K HA 0.316 4.592 4.320 -0.073 0.000 0.275 13 K C -2.415 174.186 176.600 0.002 0.000 1.009 13 K CA -1.207 55.090 56.287 0.018 0.000 0.970 13 K CB 0.600 33.104 32.500 0.006 0.000 0.934 13 K HN 0.483 nan 8.250 nan 0.000 0.479 14 P HA -0.129 nan 4.420 nan 0.000 0.269 14 P C 0.671 177.960 177.300 -0.019 0.000 1.211 14 P CA 0.687 63.787 63.100 -0.000 0.000 0.781 14 P CB 0.340 32.045 31.700 0.009 0.000 0.877 15 G N 0.132 108.913 108.800 -0.030 0.000 2.205 15 G HA2 -0.232 3.684 3.960 -0.073 0.000 0.269 15 G HA3 -0.232 3.684 3.960 -0.073 0.000 0.269 15 G C 0.736 175.602 174.900 -0.057 0.000 0.977 15 G CA 0.373 45.447 45.100 -0.043 0.000 0.652 15 G HN 0.908 nan 8.290 nan 0.000 0.539 16 G N -0.833 107.933 108.800 -0.056 0.000 2.588 16 G HA2 0.581 4.497 3.960 -0.073 0.000 0.278 16 G HA3 0.581 4.497 3.960 -0.073 0.000 0.278 16 G C -0.025 174.816 174.900 -0.098 0.000 1.307 16 G CA 0.664 45.725 45.100 -0.066 0.000 1.016 16 G HN 0.880 nan 8.290 nan 0.000 0.503 17 S N -1.389 114.250 115.700 -0.102 0.000 2.542 17 S HA 0.680 5.106 4.470 -0.073 0.000 0.293 17 S C -1.219 173.301 174.600 -0.133 0.000 1.089 17 S CA -0.369 57.752 58.200 -0.132 0.000 0.961 17 S CB 1.820 64.948 63.200 -0.120 0.000 1.062 17 S HN 0.586 nan 8.310 nan 0.000 0.483 18 L N 1.944 123.065 121.223 -0.169 0.000 2.472 18 L HA 0.579 4.875 4.340 -0.073 0.000 0.260 18 L C -1.464 175.296 176.870 -0.185 0.000 0.963 18 L CA -0.270 54.469 54.840 -0.168 0.000 0.829 18 L CB 1.825 43.768 42.059 -0.194 0.000 1.348 18 L HN 0.471 nan 8.230 nan 0.000 0.408 19 K N 5.220 125.532 120.400 -0.147 0.000 2.449 19 K HA 0.462 4.739 4.320 -0.073 0.000 0.257 19 K C -1.327 175.212 176.600 -0.101 0.000 0.989 19 K CA -0.476 55.737 56.287 -0.124 0.000 0.916 19 K CB 0.764 33.208 32.500 -0.093 0.000 1.136 19 K HN 0.670 nan 8.250 nan 0.000 0.439 20 L N 2.076 123.190 121.223 -0.182 0.000 2.395 20 L HA 0.261 4.558 4.340 -0.073 0.000 0.269 20 L C 0.693 177.615 176.870 0.087 0.000 1.133 20 L CA -0.181 54.548 54.840 -0.184 0.000 0.812 20 L CB 1.421 43.131 42.059 -0.581 0.000 1.125 20 L HN 0.590 nan 8.230 nan 0.000 0.452 21 S N 2.026 117.869 115.700 0.237 0.000 2.570 21 S HA 0.581 5.007 4.470 -0.073 0.000 0.286 21 S C -1.172 173.626 174.600 0.330 0.000 1.099 21 S CA -0.670 57.743 58.200 0.355 0.000 0.913 21 S CB 1.997 65.391 63.200 0.324 0.000 1.085 21 S HN 0.745 nan 8.310 nan 0.000 0.480 22 c N 3.221 121.887 118.600 0.110 0.000 2.481 22 c HA 0.842 5.369 4.570 -0.073 0.000 0.324 22 c C -0.047 173.909 174.090 -0.222 0.000 1.170 22 c CA -0.054 56.253 56.329 -0.037 0.000 1.361 22 c CB 0.065 42.437 42.510 -0.231 0.000 1.977 22 c HN 1.191 nan 8.230 nan 0.000 0.459 23 A N 4.659 127.382 122.820 -0.161 0.000 2.252 23 A HA 0.760 5.036 4.320 -0.073 0.000 0.309 23 A C 0.284 177.730 177.584 -0.231 0.000 1.285 23 A CA 0.130 52.035 52.037 -0.221 0.000 0.900 23 A CB 0.404 19.332 19.000 -0.121 0.000 1.157 23 A HN 1.765 nan 8.150 nan 0.000 0.536 24 A N 2.649 125.216 122.820 -0.423 0.000 2.310 24 A HA 0.800 5.076 4.320 -0.073 0.000 0.299 24 A C 0.372 177.798 177.584 -0.264 0.000 1.147 24 A CA 0.241 52.078 52.037 -0.333 0.000 0.818 24 A CB 0.395 18.984 19.000 -0.685 0.000 1.096 24 A HN 2.203 nan 8.150 nan 0.000 0.495 25 S N 0.486 116.132 115.700 -0.091 0.000 2.543 25 S HA 0.631 5.058 4.470 -0.073 0.000 0.274 25 S C 0.209 174.847 174.600 0.064 0.000 1.149 25 S CA 0.401 58.556 58.200 -0.075 0.000 0.866 25 S CB 0.938 64.101 63.200 -0.062 0.000 1.111 25 S HN 2.669 nan 8.310 nan 0.000 0.457 26 G N 0.769 109.591 108.800 0.037 0.000 2.179 26 G HA2 0.012 3.928 3.960 -0.073 0.000 0.220 26 G HA3 0.012 3.928 3.960 -0.073 0.000 0.220 26 G C -0.190 174.832 174.900 0.204 0.000 0.990 26 G CA 0.539 45.691 45.100 0.086 0.000 0.646 26 G HN 2.121 nan 8.290 nan 0.000 0.517 27 F N -1.975 117.935 119.950 -0.068 0.000 2.741 27 F HA 0.705 5.188 4.527 -0.073 0.000 0.313 27 F C -0.080 175.751 175.800 0.051 0.000 1.153 27 F CA -0.878 57.093 58.000 -0.049 0.000 0.931 27 F CB 0.491 39.389 39.000 -0.171 0.000 1.335 27 F HN -0.016 nan 8.300 nan 0.000 0.460 28 T N 3.280 117.890 114.554 0.093 0.000 4.219 28 T HA 0.058 4.364 4.350 -0.073 0.000 0.263 28 T C 0.979 175.689 174.700 0.016 0.000 1.217 28 T CA 0.060 62.185 62.100 0.042 0.000 1.145 28 T CB -1.100 67.859 68.868 0.151 0.000 1.298 28 T HN 0.583 nan 8.240 nan 0.000 0.999 29 F N 3.075 122.633 119.950 -0.653 0.000 2.101 29 F HA -0.318 4.164 4.527 -0.074 0.000 0.298 29 F C 2.342 178.108 175.800 -0.057 0.000 1.076 29 F CA 2.174 59.822 58.000 -0.587 0.000 1.248 29 F CB -0.506 38.126 39.000 -0.612 0.000 0.999 29 F HN 0.503 nan 8.300 nan 0.000 0.488 30 S N -1.848 113.743 115.700 -0.182 0.000 2.547 30 S HA -0.076 4.351 4.470 -0.073 0.000 0.235 30 S C 1.783 176.277 174.600 -0.177 0.000 0.980 30 S CA 1.009 59.066 58.200 -0.238 0.000 0.941 30 S CB -0.570 62.593 63.200 -0.061 0.000 0.763 30 S HN 0.330 nan 8.310 nan 0.000 0.532 31 S N 0.376 116.022 115.700 -0.091 0.000 2.577 31 S HA 0.413 4.839 4.470 -0.073 0.000 0.219 31 S C -1.000 173.248 174.600 -0.587 0.000 0.962 31 S CA -0.525 57.507 58.200 -0.281 0.000 0.921 31 S CB -0.069 62.947 63.200 -0.306 0.000 0.789 31 S HN 0.636 nan 8.310 nan 0.000 0.497 32 Y N 0.263 120.504 120.300 -0.099 0.000 2.524 32 Y HA 0.630 5.136 4.550 -0.074 0.000 0.347 32 Y C -0.033 175.793 175.900 -0.124 0.000 1.005 32 Y CA -1.601 56.469 58.100 -0.050 0.000 1.025 32 Y CB 1.092 39.605 38.460 0.089 0.000 1.275 32 Y HN -0.037 nan 8.280 nan 0.000 0.460 33 A N 4.257 127.123 122.820 0.076 0.000 2.362 33 A HA 0.646 4.922 4.320 -0.073 0.000 0.276 33 A C -0.471 177.112 177.584 -0.001 0.000 1.153 33 A CA -0.345 51.709 52.037 0.028 0.000 0.813 33 A CB -0.032 19.001 19.000 0.055 0.000 1.081 33 A HN 0.600 nan 8.150 nan 0.000 0.507 34 M N 1.686 121.258 119.600 -0.047 0.000 2.508 34 M HA 0.517 4.953 4.480 -0.073 0.000 0.327 34 M C -0.027 176.180 176.300 -0.155 0.000 1.160 34 M CA -0.150 55.078 55.300 -0.122 0.000 0.980 34 M CB 1.512 34.083 32.600 -0.048 0.000 1.693 34 M HN 0.621 nan 8.290 nan 0.000 0.452 35 S N 0.556 116.044 115.700 -0.352 0.000 2.671 35 S HA 0.702 5.129 4.470 -0.073 0.000 0.299 35 S C -1.816 172.576 174.600 -0.347 0.000 1.116 35 S CA -0.625 57.444 58.200 -0.218 0.000 0.912 35 S CB 1.638 64.715 63.200 -0.204 0.000 1.130 35 S HN 0.644 nan 8.310 nan 0.000 0.501 36 W N 1.307 122.547 121.300 -0.100 0.000 2.538 36 W HA 0.644 5.255 4.660 -0.082 0.000 0.322 36 W C -1.107 175.332 176.519 -0.134 0.000 1.028 36 W CA -0.500 56.788 57.345 -0.095 0.000 1.228 36 W CB 1.374 30.830 29.460 -0.006 0.000 1.356 36 W HN 0.308 nan 8.180 nan 0.000 0.452 37 V N 4.361 124.346 119.914 0.119 0.000 2.715 37 V HA 0.646 4.722 4.120 -0.073 0.000 0.310 37 V C -0.162 176.011 176.094 0.132 0.000 1.054 37 V CA -1.266 61.084 62.300 0.084 0.000 0.928 37 V CB 1.851 33.636 31.823 -0.063 0.000 1.007 37 V HN 0.564 nan 8.190 nan 0.000 0.437 38 R N 2.772 123.269 120.500 -0.005 0.000 2.750 38 R HA 0.758 5.055 4.340 -0.073 0.000 0.281 38 R C -1.150 175.152 176.300 0.003 0.000 0.972 38 R CA -0.842 55.129 56.100 -0.215 0.000 0.912 38 R CB 2.279 32.054 30.300 -0.875 0.000 1.187 38 R HN 0.690 nan 8.270 nan 0.000 0.464 39 Q N 2.215 122.044 119.800 0.048 0.000 2.325 39 Q HA 0.275 4.571 4.340 -0.073 0.000 0.270 39 Q C -0.863 175.165 176.000 0.046 0.000 1.020 39 Q CA -0.696 55.187 55.803 0.133 0.000 0.785 39 Q CB 1.958 30.889 28.738 0.321 0.000 1.259 39 Q HN 0.869 nan 8.270 nan 0.000 0.452 40 S N 2.998 118.726 115.700 0.046 0.000 2.600 40 S HA 0.268 4.694 4.470 -0.073 0.000 0.265 40 S C -1.906 172.733 174.600 0.064 0.000 1.325 40 S CA -0.913 57.316 58.200 0.049 0.000 1.002 40 S CB 0.610 63.841 63.200 0.052 0.000 0.921 40 S HN 0.595 nan 8.310 nan 0.000 0.554 41 P HA -0.052 nan 4.420 nan 0.000 0.220 41 P C 0.769 178.110 177.300 0.067 0.000 1.148 41 P CA 1.018 64.159 63.100 0.068 0.000 0.803 41 P CB -0.061 31.685 31.700 0.077 0.000 0.782 42 E N -0.448 119.791 120.200 0.065 0.000 2.511 42 E HA -0.058 4.248 4.350 -0.073 0.000 0.196 42 E C 0.152 176.787 176.600 0.057 0.000 1.066 42 E CA 0.295 56.731 56.400 0.060 0.000 0.871 42 E CB -0.221 29.512 29.700 0.056 0.000 0.863 42 E HN -0.010 nan 8.360 nan 0.000 0.520 43 K N 0.178 120.617 120.400 0.065 0.000 3.339 43 K HA -0.182 4.095 4.320 -0.073 0.000 0.299 43 K C -0.089 176.551 176.600 0.066 0.000 1.270 43 K CA 0.514 56.842 56.287 0.068 0.000 0.875 43 K CB -1.839 30.694 32.500 0.056 0.000 1.298 43 K HN 0.177 nan 8.250 nan 0.000 0.485 44 R N 1.038 121.577 120.500 0.066 0.000 2.297 44 R HA 0.386 4.682 4.340 -0.073 0.000 0.308 44 R C -0.417 175.933 176.300 0.084 0.000 1.029 44 R CA -0.504 55.635 56.100 0.065 0.000 0.929 44 R CB 0.555 30.889 30.300 0.056 0.000 1.046 44 R HN 0.155 nan 8.270 nan 0.000 0.461 45 L N 3.763 125.044 121.223 0.097 0.000 2.305 45 L HA 0.324 4.620 4.340 -0.073 0.000 0.281 45 L C 0.033 176.985 176.870 0.136 0.000 1.085 45 L CA 0.012 54.939 54.840 0.144 0.000 0.813 45 L CB 1.301 43.460 42.059 0.166 0.000 1.157 45 L HN 0.710 nan 8.230 nan 0.000 0.436 46 E N 3.281 123.560 120.200 0.133 0.000 2.260 46 E HA 0.108 4.415 4.350 -0.073 0.000 0.266 46 E C -1.619 175.065 176.600 0.141 0.000 0.887 46 E CA -0.793 55.675 56.400 0.114 0.000 0.777 46 E CB 1.436 31.150 29.700 0.024 0.000 1.205 46 E HN 0.481 nan 8.360 nan 0.000 0.414 47 W N 6.731 128.064 121.300 0.056 0.000 2.368 47 W HA 0.189 4.801 4.660 -0.080 0.000 0.316 47 W C 0.477 177.016 176.519 0.034 0.000 1.375 47 W CA -0.099 57.293 57.345 0.080 0.000 1.261 47 W CB 0.908 30.438 29.460 0.117 0.000 1.298 47 W HN 0.369 nan 8.180 nan 0.000 0.539 48 V N 3.449 122.931 119.914 -0.720 0.000 2.795 48 V HA 0.643 4.719 4.120 -0.073 0.000 0.243 48 V C 0.543 176.033 176.094 -1.007 0.000 1.069 48 V CA 0.692 62.510 62.300 -0.804 0.000 1.089 48 V CB -0.715 30.748 31.823 -0.599 0.000 0.756 48 V HN 0.997 nan 8.190 nan 0.000 0.471 49 A N -0.364 121.856 122.820 -0.999 0.000 2.599 49 A HA 0.740 5.017 4.320 -0.073 0.000 0.294 49 A C -1.122 176.493 177.584 0.052 0.000 1.055 49 A CA -0.210 51.502 52.037 -0.541 0.000 0.683 49 A CB 1.404 20.358 19.000 -0.077 0.000 1.278 49 A HN 0.500 nan 8.150 nan 0.000 0.412 50 E N 0.456 120.820 120.200 0.272 0.000 2.314 50 E HA 0.663 4.970 4.350 -0.073 0.000 0.272 50 E C -1.478 175.271 176.600 0.249 0.000 0.884 50 E CA -0.572 56.052 56.400 0.373 0.000 0.753 50 E CB 2.380 32.405 29.700 0.542 0.000 1.213 50 E HN 1.035 nan 8.360 nan 0.000 0.432 51 V N 2.404 122.429 119.914 0.186 0.000 3.528 51 V HA 0.382 4.458 4.120 -0.073 0.000 0.301 51 V C 0.830 177.016 176.094 0.154 0.000 1.332 51 V CA 0.592 62.982 62.300 0.150 0.000 1.004 51 V CB 1.493 33.387 31.823 0.119 0.000 1.222 51 V HN 0.921 nan 8.190 nan 0.000 0.478 52 S N 0.483 116.185 115.700 0.003 0.000 2.388 52 S HA -0.071 4.355 4.470 -0.073 0.000 0.223 52 S C 1.181 175.728 174.600 -0.087 0.000 1.034 52 S CA 1.189 59.335 58.200 -0.089 0.000 0.963 52 S CB -0.493 62.645 63.200 -0.103 0.000 0.827 52 S HN 0.950 nan 8.310 nan 0.000 0.481 53 D N 0.694 121.083 120.400 -0.018 0.000 2.340 53 D HA 0.248 4.844 4.640 -0.073 0.000 0.220 53 D C 1.458 177.763 176.300 0.008 0.000 1.039 53 D CA 0.596 54.591 54.000 -0.008 0.000 0.866 53 D CB -0.664 40.142 40.800 0.012 0.000 0.913 53 D HN 0.581 nan 8.370 nan 0.000 0.523 54 G N 0.601 109.414 108.800 0.023 0.000 2.189 54 G HA2 -0.395 3.521 3.960 -0.073 0.000 0.267 54 G HA3 -0.395 3.521 3.960 -0.073 0.000 0.267 54 G C 1.153 176.054 174.900 0.001 0.000 0.975 54 G CA 1.037 46.158 45.100 0.035 0.000 0.644 54 G HN 0.771 nan 8.290 nan 0.000 0.537 55 S N -1.405 114.280 115.700 -0.024 0.000 2.603 55 S HA 0.407 4.833 4.470 -0.073 0.000 0.229 55 S C 0.467 174.817 174.600 -0.418 0.000 0.972 55 S CA 0.687 58.777 58.200 -0.183 0.000 0.935 55 S CB -0.006 63.087 63.200 -0.178 0.000 0.769 55 S HN 0.646 nan 8.310 nan 0.000 0.536 56 Y N -0.023 120.248 120.300 -0.049 0.000 2.479 56 Y HA 0.674 5.235 4.550 0.019 0.000 0.338 56 Y C -0.117 175.603 175.900 -0.300 0.000 1.055 56 Y CA -0.877 57.109 58.100 -0.189 0.000 1.023 56 Y CB 1.878 40.257 38.460 -0.136 0.000 1.287 56 Y HN 0.216 nan 8.280 nan 0.000 0.447 57 A N 2.556 125.174 122.820 -0.336 0.000 2.435 57 A HA 0.902 5.178 4.320 -0.073 0.000 0.304 57 A C -2.251 174.913 177.584 -0.701 0.000 1.064 57 A CA -0.708 51.097 52.037 -0.387 0.000 0.727 57 A CB 1.037 19.927 19.000 -0.183 0.000 1.284 57 A HN 0.650 nan 8.150 nan 0.000 0.415 58 Y N -0.027 120.147 120.300 -0.210 0.000 2.421 58 Y HA 0.641 5.160 4.550 -0.052 0.000 0.339 58 Y C -1.032 174.766 175.900 -0.169 0.000 0.996 58 Y CA -0.516 57.586 58.100 0.003 0.000 1.046 58 Y CB 1.853 40.450 38.460 0.228 0.000 1.226 58 Y HN 0.639 nan 8.280 nan 0.000 0.445 59 Y N 1.644 122.147 120.300 0.338 0.000 2.576 59 Y HA 0.610 5.110 4.550 -0.083 0.000 0.346 59 Y C -2.621 173.361 175.900 0.138 0.000 1.018 59 Y CA -3.154 54.965 58.100 0.032 0.000 1.050 59 Y CB 1.614 40.076 38.460 0.004 0.000 1.280 59 Y HN 0.352 nan 8.280 nan 0.000 0.474 60 P HA 0.082 nan 4.420 nan 0.000 0.276 60 P C 0.290 177.703 177.300 0.188 0.000 1.243 60 P CA -0.118 63.139 63.100 0.261 0.000 0.768 60 P CB 0.782 32.581 31.700 0.165 0.000 0.856 61 D N 2.323 122.841 120.400 0.196 0.000 3.048 61 D HA -0.317 4.279 4.640 -0.073 0.000 0.192 61 D C 0.835 177.200 176.300 0.109 0.000 1.125 61 D CA 2.618 56.705 54.000 0.144 0.000 0.878 61 D CB -1.667 39.206 40.800 0.122 0.000 0.924 61 D HN 0.340 nan 8.370 nan 0.000 0.496 62 T N 1.259 115.872 114.554 0.100 0.000 2.580 62 T HA -0.149 4.157 4.350 -0.073 0.000 0.265 62 T C 1.986 176.743 174.700 0.096 0.000 1.063 62 T CA 1.538 63.689 62.100 0.085 0.000 1.170 62 T CB -0.468 68.445 68.868 0.076 0.000 0.863 62 T HN 0.055 nan 8.240 nan 0.000 0.418 63 L N 1.224 122.495 121.223 0.081 0.000 2.456 63 L HA 0.101 4.397 4.340 -0.073 0.000 0.224 63 L C 1.324 178.270 176.870 0.126 0.000 1.148 63 L CA 0.882 55.813 54.840 0.151 0.000 0.825 63 L CB -1.760 40.216 42.059 -0.139 0.000 0.937 63 L HN 0.214 nan 8.230 nan 0.000 0.450 64 T N 0.241 114.822 114.554 0.045 0.000 2.765 64 T HA 0.374 4.681 4.350 -0.073 0.000 0.284 64 T C 1.165 175.815 174.700 -0.083 0.000 0.946 64 T CA 0.993 63.053 62.100 -0.066 0.000 1.185 64 T CB 0.255 69.150 68.868 0.046 0.000 0.887 64 T HN 0.627 nan 8.240 nan 0.000 0.532 65 G N 4.377 113.064 108.800 -0.189 0.000 3.031 65 G HA2 -0.181 3.735 3.960 -0.073 0.000 0.198 65 G HA3 -0.181 3.735 3.960 -0.073 0.000 0.198 65 G C 1.108 175.910 174.900 -0.164 0.000 1.242 65 G CA -0.210 44.808 45.100 -0.137 0.000 0.878 65 G HN 0.565 nan 8.290 nan 0.000 0.493 66 R N -0.297 120.111 120.500 -0.154 0.000 2.210 66 R HA 0.352 4.648 4.340 -0.073 0.000 0.203 66 R C 0.096 176.097 176.300 -0.499 0.000 1.010 66 R CA 0.459 56.372 56.100 -0.312 0.000 1.008 66 R CB 0.100 30.185 30.300 -0.358 0.000 0.923 66 R HN 0.325 nan 8.270 nan 0.000 0.469 67 F N 0.086 119.905 119.950 -0.219 0.000 2.443 67 F HA 0.325 4.805 4.527 -0.078 0.000 0.335 67 F C 0.161 175.778 175.800 -0.305 0.000 1.104 67 F CA -0.441 57.441 58.000 -0.197 0.000 1.013 67 F CB 2.200 41.138 39.000 -0.103 0.000 1.136 67 F HN -0.340 nan 8.300 nan 0.000 0.470 68 T N 4.508 119.113 114.554 0.086 0.000 2.949 68 T HA 0.397 4.703 4.350 -0.073 0.000 0.300 68 T C -0.824 174.081 174.700 0.341 0.000 0.988 68 T CA -0.395 61.810 62.100 0.176 0.000 0.993 68 T CB 1.025 69.921 68.868 0.047 0.000 0.984 68 T HN 0.508 nan 8.240 nan 0.000 0.442 69 I N 3.885 124.785 120.570 0.550 0.000 2.440 69 I HA 0.706 4.832 4.170 -0.073 0.000 0.294 69 I C -0.095 176.221 176.117 0.331 0.000 0.995 69 I CA 0.218 61.765 61.300 0.412 0.000 1.306 69 I CB 0.698 38.903 38.000 0.341 0.000 1.407 69 I HN 0.745 nan 8.210 nan 0.000 0.501 70 S N 6.652 122.572 115.700 0.366 0.000 2.570 70 S HA 0.745 5.172 4.470 -0.073 0.000 0.270 70 S C -0.948 173.891 174.600 0.399 0.000 1.149 70 S CA -1.108 57.287 58.200 0.325 0.000 0.837 70 S CB 1.959 65.332 63.200 0.289 0.000 1.124 70 S HN 0.894 nan 8.310 nan 0.000 0.465 71 R N 0.115 120.816 120.500 0.336 0.000 2.836 71 R HA 0.720 5.017 4.340 -0.073 0.000 0.269 71 R C -2.022 174.477 176.300 0.331 0.000 1.010 71 R CA -0.855 55.444 56.100 0.331 0.000 0.930 71 R CB 1.543 32.012 30.300 0.281 0.000 1.218 71 R HN 0.635 nan 8.270 nan 0.000 0.473 72 D N 0.653 121.245 120.400 0.320 0.000 2.358 72 D HA 0.177 4.774 4.640 -0.073 0.000 0.253 72 D C -0.445 176.017 176.300 0.270 0.000 1.288 72 D CA -0.426 53.736 54.000 0.269 0.000 0.950 72 D CB 1.266 42.249 40.800 0.305 0.000 1.197 72 D HN 0.516 nan 8.370 nan 0.000 0.550 73 N N 1.699 120.544 118.700 0.243 0.000 2.381 73 N HA -0.086 4.610 4.740 -0.073 0.000 0.182 73 N C 1.529 177.128 175.510 0.147 0.000 1.025 73 N CA 0.536 53.730 53.050 0.240 0.000 0.888 73 N CB 0.289 38.840 38.487 0.107 0.000 0.965 73 N HN 0.478 nan 8.380 nan 0.000 0.438 74 A N 1.224 124.105 122.820 0.101 0.000 1.898 74 A HA -0.015 4.261 4.320 -0.073 0.000 0.214 74 A C 2.082 179.688 177.584 0.037 0.000 1.183 74 A CA 0.976 53.048 52.037 0.059 0.000 0.622 74 A CB -0.053 18.978 19.000 0.051 0.000 0.824 74 A HN 0.103 nan 8.150 nan 0.000 0.444 75 K N -0.948 119.477 120.400 0.042 0.000 2.365 75 K HA 0.043 4.319 4.320 -0.073 0.000 0.197 75 K C -0.352 176.181 176.600 -0.112 0.000 1.042 75 K CA 0.529 56.812 56.287 -0.007 0.000 0.987 75 K CB -0.121 32.405 32.500 0.043 0.000 0.779 75 K HN 0.625 nan 8.250 nan 0.000 0.484 76 N N 1.430 120.053 118.700 -0.129 0.000 2.758 76 N HA -0.145 4.551 4.740 -0.073 0.000 0.248 76 N C -0.983 173.965 175.510 -0.938 0.000 1.076 76 N CA 0.632 53.408 53.050 -0.457 0.000 0.696 76 N CB -0.910 37.381 38.487 -0.326 0.000 0.979 76 N HN 0.340 nan 8.380 nan 0.000 0.550 77 T N -2.382 111.716 114.554 -0.759 0.000 2.900 77 T HA 0.679 4.985 4.350 -0.073 0.000 0.295 77 T C -0.685 173.607 174.700 -0.680 0.000 1.044 77 T CA -0.969 60.672 62.100 -0.764 0.000 0.995 77 T CB 2.554 71.083 68.868 -0.566 0.000 1.072 77 T HN 0.123 nan 8.240 nan 0.000 0.473 78 L N 2.297 123.186 121.223 -0.557 0.000 2.334 78 L HA 0.763 5.060 4.340 -0.073 0.000 0.276 78 L C -1.780 175.020 176.870 -0.118 0.000 1.014 78 L CA -0.756 53.973 54.840 -0.186 0.000 0.815 78 L CB 1.000 42.993 42.059 -0.109 0.000 1.268 78 L HN 0.796 nan 8.230 nan 0.000 0.428 79 Y N 4.494 125.083 120.300 0.481 0.000 2.562 79 Y HA 0.741 5.241 4.550 -0.082 0.000 0.343 79 Y C -0.875 175.270 175.900 0.408 0.000 1.025 79 Y CA -1.004 57.348 58.100 0.419 0.000 1.082 79 Y CB 1.938 40.518 38.460 0.200 0.000 1.264 79 Y HN 0.505 nan 8.280 nan 0.000 0.478 80 L N 1.774 123.074 121.223 0.129 0.000 2.491 80 L HA 0.511 4.808 4.340 -0.073 0.000 0.267 80 L C -1.195 175.569 176.870 -0.176 0.000 0.971 80 L CA -0.394 54.295 54.840 -0.252 0.000 0.857 80 L CB 1.596 42.916 42.059 -1.231 0.000 1.226 80 L HN 0.681 nan 8.230 nan 0.000 0.408 81 E N 4.586 124.748 120.200 -0.063 0.000 2.242 81 E HA 0.784 5.090 4.350 -0.073 0.000 0.275 81 E C -1.375 175.100 176.600 -0.207 0.000 1.002 81 E CA -0.561 55.766 56.400 -0.122 0.000 0.841 81 E CB 1.581 31.232 29.700 -0.082 0.000 1.109 81 E HN 0.612 nan 8.360 nan 0.000 0.394 82 L N 3.025 124.164 121.223 -0.140 0.000 2.830 82 L HA 0.293 4.590 4.340 -0.073 0.000 0.259 82 L C -0.536 176.308 176.870 -0.043 0.000 0.943 82 L CA -0.453 54.319 54.840 -0.113 0.000 0.997 82 L CB 1.354 43.346 42.059 -0.113 0.000 1.427 82 L HN 0.444 nan 8.230 nan 0.000 0.456 83 R N 0.360 120.854 120.500 -0.010 0.000 2.549 83 R HA 0.344 4.640 4.340 -0.073 0.000 0.259 83 R C 1.165 177.495 176.300 0.050 0.000 1.095 83 R CA 0.004 56.117 56.100 0.022 0.000 1.148 83 R CB 1.376 31.698 30.300 0.036 0.000 1.181 83 R HN 0.654 nan 8.270 nan 0.000 0.571 84 S N 0.680 116.414 115.700 0.056 0.000 2.368 84 S HA -0.134 4.292 4.470 -0.073 0.000 0.224 84 S C 1.109 175.765 174.600 0.092 0.000 1.029 84 S CA 1.382 59.626 58.200 0.074 0.000 0.988 84 S CB -0.052 63.189 63.200 0.068 0.000 0.838 84 S HN 0.587 nan 8.310 nan 0.000 0.462 85 E N 1.502 121.755 120.200 0.088 0.000 2.463 85 E HA -0.022 4.284 4.350 -0.073 0.000 0.201 85 E C 0.844 177.523 176.600 0.132 0.000 1.045 85 E CA 0.881 57.340 56.400 0.099 0.000 0.872 85 E CB -0.250 29.502 29.700 0.086 0.000 0.797 85 E HN 0.588 nan 8.360 nan 0.000 0.538 86 D N 0.098 120.593 120.400 0.158 0.000 2.328 86 D HA 0.003 4.600 4.640 -0.073 0.000 0.221 86 D C -0.214 176.251 176.300 0.275 0.000 1.072 86 D CA 0.285 54.437 54.000 0.252 0.000 0.850 86 D CB 0.168 41.119 40.800 0.251 0.000 0.922 86 D HN 0.007 nan 8.370 nan 0.000 0.516 87 T N 1.444 116.111 114.554 0.188 0.000 2.799 87 T HA 0.493 4.799 4.350 -0.073 0.000 0.296 87 T C 0.188 174.997 174.700 0.183 0.000 0.947 87 T CA -0.041 62.165 62.100 0.177 0.000 1.141 87 T CB 0.964 69.910 68.868 0.130 0.000 0.891 87 T HN 0.157 nan 8.240 nan 0.000 0.533 88 A N 3.863 126.830 122.820 0.246 0.000 2.522 88 A HA 0.619 4.895 4.320 -0.073 0.000 0.291 88 A C -1.139 176.539 177.584 0.158 0.000 1.039 88 A CA -1.017 51.094 52.037 0.124 0.000 0.643 88 A CB 0.825 19.794 19.000 -0.052 0.000 1.310 88 A HN 0.680 nan 8.150 nan 0.000 0.436 89 M N 1.322 120.918 119.600 -0.007 0.000 2.146 89 M HA 0.608 5.045 4.480 -0.073 0.000 0.352 89 M C -1.847 174.317 176.300 -0.225 0.000 1.343 89 M CA 0.062 55.300 55.300 -0.104 0.000 1.115 89 M CB -0.495 31.965 32.600 -0.232 0.000 1.657 89 M HN 0.434 nan 8.290 nan 0.000 0.471 90 Y N 5.617 125.803 120.300 -0.190 0.000 2.353 90 Y HA 0.426 4.931 4.550 -0.075 0.000 0.340 90 Y C -1.115 174.809 175.900 0.040 0.000 0.972 90 Y CA -0.218 57.873 58.100 -0.016 0.000 1.157 90 Y CB 0.412 38.875 38.460 0.006 0.000 1.157 90 Y HN 0.570 nan 8.280 nan 0.000 0.495 91 Y N 1.068 121.565 120.300 0.328 0.000 2.419 91 Y HA 0.448 4.953 4.550 -0.074 0.000 0.328 91 Y C 0.018 175.938 175.900 0.033 0.000 1.162 91 Y CA -0.961 57.258 58.100 0.197 0.000 1.174 91 Y CB 1.260 39.799 38.460 0.132 0.000 1.228 91 Y HN 0.519 nan 8.280 nan 0.000 0.473 92 c N 3.329 121.896 118.600 -0.054 0.000 2.255 92 c HA 0.886 5.413 4.570 -0.073 0.000 0.326 92 c C -0.089 173.714 174.090 -0.479 0.000 1.258 92 c CA -0.380 55.609 56.329 -0.567 0.000 1.676 92 c CB -1.859 40.346 42.510 -0.508 0.000 2.314 92 c HN 0.805 nan 8.230 nan 0.000 0.509 93 A N 4.654 127.041 122.820 -0.722 0.000 2.401 93 A HA 0.841 5.117 4.320 -0.073 0.000 0.310 93 A C -0.349 176.768 177.584 -0.779 0.000 1.075 93 A CA -0.292 51.170 52.037 -0.957 0.000 0.746 93 A CB 1.740 19.648 19.000 -1.820 0.000 1.277 93 A HN 0.950 nan 8.150 nan 0.000 0.425 97 N N 3.409 122.246 118.700 0.228 0.000 2.475 97 N HA -0.041 4.656 4.740 -0.073 0.000 0.267 97 N C 0.876 176.475 175.510 0.148 0.000 1.169 97 N CA -0.027 53.147 53.050 0.208 0.000 0.947 97 N CB 0.506 39.150 38.487 0.261 0.000 1.061 97 N HN 0.462 nan 8.380 nan 0.000 0.466 98 W N 5.193 126.544 121.300 0.084 0.000 2.290 98 W HA -0.315 4.301 4.660 -0.073 0.000 0.311 98 W C 0.738 177.276 176.519 0.032 0.000 1.238 98 W CA 1.924 59.299 57.345 0.050 0.000 1.255 98 W CB -0.218 29.261 29.460 0.033 0.000 1.145 98 W HN 0.615 nan 8.180 nan 0.000 0.506 99 D N 1.009 120.835 120.400 -0.957 0.000 2.224 99 D HA -0.138 4.458 4.640 -0.073 0.000 0.205 99 D C 1.375 177.309 176.300 -0.609 0.000 0.965 99 D CA 1.193 54.535 54.000 -1.097 0.000 0.852 99 D CB -0.867 39.569 40.800 -0.607 0.000 0.947 99 D HN 0.217 nan 8.370 nan 0.000 0.494 100 V N 0.269 119.921 119.914 -0.438 0.000 2.925 100 V HA 0.416 4.492 4.120 -0.073 0.000 0.361 100 V C 0.553 176.469 176.094 -0.298 0.000 1.361 100 V CA -0.640 61.354 62.300 -0.509 0.000 1.184 100 V CB 0.150 31.407 31.823 -0.943 0.000 1.245 100 V HN 0.303 nan 8.190 nan 0.000 0.575 101 A N 1.177 123.934 122.820 -0.105 0.000 2.496 101 A HA 0.479 4.755 4.320 -0.073 0.000 0.278 101 A C -0.720 176.966 177.584 0.170 0.000 1.137 101 A CA 0.646 52.742 52.037 0.098 0.000 0.805 101 A CB -0.476 18.619 19.000 0.157 0.000 1.077 101 A HN 0.720 nan 8.150 nan 0.000 0.513 102 Y N 1.964 122.313 120.300 0.080 0.000 2.521 102 Y HA 0.555 5.061 4.550 -0.075 0.000 0.332 102 Y C -2.100 173.996 175.900 0.327 0.000 1.121 102 Y CA -1.193 56.976 58.100 0.115 0.000 1.037 102 Y CB 1.093 39.499 38.460 -0.091 0.000 1.330 102 Y HN 0.659 nan 8.280 nan 0.000 0.452 103 W N 3.802 124.561 121.300 -0.901 0.000 2.761 103 W HA 0.729 5.349 4.660 -0.067 0.000 0.340 103 W C 0.284 176.300 176.519 -0.838 0.000 1.072 103 W CA -1.170 55.801 57.345 -0.623 0.000 1.215 103 W CB 1.735 30.962 29.460 -0.388 0.000 1.420 103 W HN 0.852 nan 8.180 nan 0.000 0.519 104 G N 0.836 109.589 108.800 -0.077 0.000 2.653 104 G HA2 0.077 3.993 3.960 -0.073 0.000 0.265 104 G HA3 0.077 3.993 3.960 -0.073 0.000 0.265 104 G C 0.431 175.454 174.900 0.206 0.000 1.237 104 G CA -0.282 44.855 45.100 0.062 0.000 0.946 104 G HN 0.476 nan 8.290 nan 0.000 0.522 105 Q N -0.388 119.528 119.800 0.194 0.000 2.435 105 Q HA 0.136 4.433 4.340 -0.073 0.000 0.207 105 Q C 1.302 177.432 176.000 0.217 0.000 0.956 105 Q CA 0.979 56.910 55.803 0.213 0.000 0.917 105 Q CB -0.027 28.791 28.738 0.133 0.000 0.997 105 Q HN 1.079 nan 8.270 nan 0.000 0.497 106 G N 0.457 109.346 108.800 0.148 0.000 2.692 106 G HA2 -0.203 3.714 3.960 -0.073 0.000 0.686 106 G HA3 -0.203 3.714 3.960 -0.073 0.000 0.686 106 G C -0.706 174.160 174.900 -0.057 0.000 1.243 106 G CA -0.094 44.927 45.100 -0.131 0.000 0.782 106 G HN 0.108 nan 8.290 nan 0.000 0.625 107 T N 1.486 116.024 114.554 -0.027 0.000 2.809 107 T HA 0.579 4.885 4.350 -0.073 0.000 0.284 107 T C 0.421 175.127 174.700 0.009 0.000 0.992 107 T CA -0.583 61.523 62.100 0.011 0.000 0.957 107 T CB 0.722 69.624 68.868 0.057 0.000 0.942 107 T HN 0.820 nan 8.240 nan 0.000 0.439 108 L N 5.580 126.792 121.223 -0.018 0.000 2.416 108 L HA 0.559 4.855 4.340 -0.073 0.000 0.272 108 L C -0.762 176.107 176.870 -0.003 0.000 1.161 108 L CA -0.353 54.487 54.840 -0.000 0.000 0.845 108 L CB 1.035 43.073 42.059 -0.036 0.000 1.119 108 L HN 0.442 nan 8.230 nan 0.000 0.464 109 V N 3.335 123.278 119.914 0.048 0.000 2.409 109 V HA 0.265 4.342 4.120 -0.073 0.000 0.290 109 V C -0.166 175.949 176.094 0.035 0.000 1.017 109 V CA -0.529 61.765 62.300 -0.011 0.000 0.841 109 V CB 1.773 33.527 31.823 -0.115 0.000 1.003 109 V HN 0.755 nan 8.190 nan 0.000 0.426 110 T N 4.531 119.084 114.554 -0.001 0.000 2.801 110 T HA 0.355 4.662 4.350 -0.073 0.000 0.306 110 T C -0.039 174.700 174.700 0.066 0.000 1.020 110 T CA -0.265 61.851 62.100 0.027 0.000 0.948 110 T CB 1.183 70.018 68.868 -0.055 0.000 0.962 110 T HN 0.316 nan 8.240 nan 0.000 0.465 111 V N 4.203 124.170 119.914 0.089 0.000 2.299 111 V HA 0.550 4.626 4.120 -0.073 0.000 0.255 111 V C 0.379 176.547 176.094 0.123 0.000 1.100 111 V CA -0.180 62.170 62.300 0.083 0.000 0.938 111 V CB 0.132 31.994 31.823 0.064 0.000 1.139 111 V HN 0.906 nan 8.190 nan 0.000 0.490 112 S N 3.662 119.457 115.700 0.158 0.000 2.607 112 S HA 0.747 5.174 4.470 -0.073 0.000 0.273 112 S C 0.649 175.323 174.600 0.123 0.000 1.148 112 S CA 0.183 58.490 58.200 0.178 0.000 0.833 112 S CB 2.186 65.601 63.200 0.358 0.000 1.130 112 S HN 0.663 nan 8.310 nan 0.000 0.470 113 A N 1.469 124.320 122.820 0.052 0.000 2.132 113 A HA 0.688 4.965 4.320 -0.073 0.000 0.213 113 A C 1.327 178.887 177.584 -0.040 0.000 1.154 113 A CA 0.769 52.811 52.037 0.008 0.000 0.753 113 A CB -1.129 17.862 19.000 -0.015 0.000 0.826 113 A HN 1.467 nan 8.150 nan 0.000 0.469 114 A N 0.691 123.429 122.820 -0.138 0.000 2.482 114 A HA 0.346 4.622 4.320 -0.073 0.000 0.249 114 A C 0.571 178.051 177.584 -0.174 0.000 1.114 114 A CA 0.729 52.541 52.037 -0.374 0.000 0.797 114 A CB -0.030 18.282 19.000 -1.146 0.000 1.067 114 A HN 0.637 nan 8.150 nan 0.000 0.514 115 K N -0.157 120.134 120.400 -0.181 0.000 2.259 115 K HA 0.497 4.774 4.320 -0.073 0.000 0.249 115 K C -0.852 175.868 176.600 0.200 0.000 0.942 115 K CA -0.425 55.884 56.287 0.036 0.000 0.816 115 K CB 1.328 33.831 32.500 0.006 0.000 1.155 115 K HN 0.431 nan 8.250 nan 0.000 0.428 116 T N 2.434 117.145 114.554 0.261 0.000 2.817 116 T HA 0.064 4.371 4.350 -0.073 0.000 0.295 116 T C -0.341 174.510 174.700 0.252 0.000 0.958 116 T CA 0.277 62.571 62.100 0.324 0.000 1.157 116 T CB 0.135 69.133 68.868 0.217 0.000 0.898 116 T HN 0.656 nan 8.240 nan 0.000 0.536 117 T N 3.784 118.522 114.554 0.307 0.000 2.881 117 T HA 0.538 4.845 4.350 -0.073 0.000 0.291 117 T C -3.029 171.790 174.700 0.198 0.000 0.990 117 T CA -2.409 59.811 62.100 0.201 0.000 0.976 117 T CB 1.539 70.491 68.868 0.139 0.000 0.970 117 T HN 0.111 nan 8.240 nan 0.000 0.438 118 P HA 0.255 nan 4.420 nan 0.000 0.269 118 P C -2.462 174.829 177.300 -0.015 0.000 1.217 118 P CA -1.037 62.121 63.100 0.097 0.000 0.783 118 P CB -0.182 31.575 31.700 0.093 0.000 0.898 119 P HA 0.147 nan 4.420 nan 0.000 0.276 119 P C -0.787 176.448 177.300 -0.108 0.000 1.261 119 P CA -0.176 62.874 63.100 -0.083 0.000 0.800 119 P CB 0.716 32.277 31.700 -0.232 0.000 1.066 120 S N 0.003 115.609 115.700 -0.156 0.000 2.456 120 S HA 0.360 4.787 4.470 -0.073 0.000 0.316 120 S C -0.313 173.914 174.600 -0.622 0.000 1.089 120 S CA -0.577 57.400 58.200 -0.373 0.000 1.101 120 S CB 0.495 63.484 63.200 -0.351 0.000 0.995 120 S HN 0.149 nan 8.310 nan 0.000 0.468 121 V N 5.309 124.893 119.914 -0.549 0.000 2.350 121 V HA 0.408 4.485 4.120 -0.073 0.000 0.276 121 V C -1.035 174.810 176.094 -0.415 0.000 1.028 121 V CA -0.538 61.512 62.300 -0.418 0.000 0.860 121 V CB -0.215 31.475 31.823 -0.221 0.000 0.990 121 V HN 0.807 nan 8.190 nan 0.000 0.453 122 Y N 5.836 126.155 120.300 0.032 0.000 2.393 122 Y HA 0.548 5.055 4.550 -0.072 0.000 0.341 122 Y C -2.321 173.617 175.900 0.063 0.000 0.988 122 Y CA -2.999 55.127 58.100 0.043 0.000 1.078 122 Y CB 2.305 40.795 38.460 0.050 0.000 1.203 122 Y HN 0.449 nan 8.280 nan 0.000 0.453 123 P HA 0.240 nan 4.420 nan 0.000 0.284 123 P C -0.902 176.511 177.300 0.189 0.000 1.253 123 P CA -0.387 62.829 63.100 0.192 0.000 0.800 123 P CB 1.138 32.931 31.700 0.155 0.000 0.961 124 L N 1.813 123.159 121.223 0.206 0.000 2.371 124 L HA 0.558 4.855 4.340 -0.073 0.000 0.262 124 L C 0.613 177.561 176.870 0.130 0.000 1.054 124 L CA -0.703 54.234 54.840 0.160 0.000 0.924 124 L CB 0.546 42.711 42.059 0.177 0.000 1.295 124 L HN 0.366 nan 8.230 nan 0.000 0.441 125 A N 3.834 126.714 122.820 0.100 0.000 2.271 125 A HA 0.700 4.976 4.320 -0.073 0.000 0.288 125 A C -1.366 176.250 177.584 0.053 0.000 1.094 125 A CA -1.193 50.890 52.037 0.076 0.000 0.828 125 A CB 0.236 19.276 19.000 0.068 0.000 1.091 125 A HN 0.463 nan 8.150 nan 0.000 0.493 126 P HA -0.202 nan 4.420 nan 0.000 0.236 126 P C 1.085 178.400 177.300 0.025 0.000 0.829 126 P CA 2.602 65.719 63.100 0.027 0.000 1.112 126 P CB -0.077 31.636 31.700 0.022 0.000 0.704 127 G N -3.765 105.048 108.800 0.021 0.000 2.302 127 G HA2 0.266 4.182 3.960 -0.073 0.000 0.108 127 G HA3 0.266 4.182 3.960 -0.073 0.000 0.108 127 G C -0.382 174.526 174.900 0.013 0.000 0.930 127 G CA 0.660 45.770 45.100 0.017 0.000 1.168 127 G HN 0.590 nan 8.290 nan 0.000 0.398 134 S N -0.315 115.384 115.700 -0.003 0.000 2.371 134 S HA 0.277 4.704 4.470 -0.073 0.000 0.219 134 S C 0.397 174.993 174.600 -0.007 0.000 1.040 134 S CA 0.674 58.872 58.200 -0.004 0.000 0.958 134 S CB 0.187 63.385 63.200 -0.003 0.000 0.860 134 S HN 0.398 nan 8.310 nan 0.000 0.487 135 M N 1.936 121.531 119.600 -0.009 0.000 2.591 135 M HA 0.507 4.943 4.480 -0.073 0.000 0.306 135 M C -1.289 175.000 176.300 -0.018 0.000 1.190 135 M CA -0.649 54.642 55.300 -0.016 0.000 0.889 135 M CB 1.830 34.420 32.600 -0.017 0.000 1.728 135 M HN -0.068 nan 8.290 nan 0.000 0.458 136 V N 1.111 121.007 119.914 -0.030 0.000 2.417 136 V HA 0.503 4.579 4.120 -0.073 0.000 0.291 136 V C -0.018 176.040 176.094 -0.059 0.000 1.024 136 V CA -0.520 61.760 62.300 -0.034 0.000 0.861 136 V CB 1.525 33.328 31.823 -0.032 0.000 0.985 136 V HN 0.891 nan 8.190 nan 0.000 0.436 137 T N 6.619 121.145 114.554 -0.047 0.000 2.821 137 T HA 0.523 4.829 4.350 -0.073 0.000 0.307 137 T C -0.355 174.305 174.700 -0.068 0.000 1.034 137 T CA -0.349 61.711 62.100 -0.065 0.000 0.953 137 T CB 0.510 69.371 68.868 -0.013 0.000 0.968 137 T HN 0.205 nan 8.240 nan 0.000 0.462 138 L N 2.457 123.584 121.223 -0.160 0.000 2.387 138 L HA 0.866 5.162 4.340 -0.073 0.000 0.266 138 L C 0.956 177.785 176.870 -0.067 0.000 1.059 138 L CA -0.158 54.614 54.840 -0.113 0.000 0.801 138 L CB 1.131 43.088 42.059 -0.170 0.000 1.223 138 L HN 0.750 nan 8.230 nan 0.000 0.456 139 G N -0.701 108.204 108.800 0.175 0.000 2.949 139 G HA2 0.577 4.493 3.960 -0.073 0.000 0.285 139 G HA3 0.577 4.493 3.960 -0.073 0.000 0.285 139 G C -1.870 173.356 174.900 0.544 0.000 1.395 139 G CA -0.254 45.059 45.100 0.356 0.000 0.901 139 G HN 0.577 nan 8.290 nan 0.000 0.519 140 c N 0.288 119.151 118.600 0.439 0.000 2.968 140 c HA 0.330 4.857 4.570 -0.073 0.000 0.389 140 c C -0.307 173.904 174.090 0.202 0.000 1.068 140 c CA -0.702 55.785 56.329 0.263 0.000 1.272 140 c CB -0.138 42.412 42.510 0.067 0.000 1.711 140 c HN 0.710 nan 8.230 nan 0.000 0.501 141 L N 4.420 125.766 121.223 0.205 0.000 2.325 141 L HA 0.430 4.726 4.340 -0.073 0.000 0.284 141 L C -0.320 176.619 176.870 0.114 0.000 1.089 141 L CA 0.191 55.157 54.840 0.209 0.000 0.836 141 L CB 0.846 43.086 42.059 0.301 0.000 1.184 141 L HN 0.459 nan 8.230 nan 0.000 0.444 142 V N 6.188 126.169 119.914 0.110 0.000 2.259 142 V HA 0.259 4.335 4.120 -0.073 0.000 0.267 142 V C 0.239 176.453 176.094 0.199 0.000 1.051 142 V CA -0.483 61.850 62.300 0.055 0.000 0.830 142 V CB 0.981 32.810 31.823 0.012 0.000 1.080 142 V HN 0.645 nan 8.190 nan 0.000 0.467 143 K N 3.064 123.544 120.400 0.134 0.000 2.221 143 K HA 0.674 4.950 4.320 -0.073 0.000 0.243 143 K C 0.694 177.386 176.600 0.153 0.000 0.968 143 K CA 0.080 56.475 56.287 0.180 0.000 0.846 143 K CB 1.778 34.407 32.500 0.215 0.000 1.141 143 K HN 0.795 nan 8.250 nan 0.000 0.434 144 G N 2.811 111.666 108.800 0.091 0.000 2.359 144 G HA2 -0.265 3.652 3.960 -0.073 0.000 0.298 144 G HA3 -0.265 3.652 3.960 -0.073 0.000 0.298 144 G C -0.879 174.077 174.900 0.094 0.000 1.030 144 G CA 1.078 46.209 45.100 0.050 0.000 1.149 144 G HN 0.661 nan 8.290 nan 0.000 0.512 145 Y N -1.763 118.559 120.300 0.036 0.000 2.602 145 Y HA 0.888 5.394 4.550 -0.073 0.000 0.342 145 Y C -0.642 175.395 175.900 0.228 0.000 1.029 145 Y CA -3.242 54.839 58.100 -0.030 0.000 1.080 145 Y CB 1.574 39.827 38.460 -0.345 0.000 1.284 145 Y HN 0.615 nan 8.280 nan 0.000 0.485 146 F N 2.859 122.983 119.950 0.290 0.000 2.669 146 F HA 0.593 5.077 4.527 -0.073 0.000 0.315 146 F C -3.001 173.065 175.800 0.443 0.000 1.109 146 F CA -1.683 56.533 58.000 0.361 0.000 1.028 146 F CB 2.048 41.146 39.000 0.165 0.000 1.287 146 F HN 0.450 nan 8.300 nan 0.000 0.452 147 P HA 0.288 nan 4.420 nan 0.000 0.346 147 P C -0.950 176.344 177.300 -0.010 0.000 1.325 147 P CA 0.038 62.649 63.100 -0.815 0.000 0.803 147 P CB 0.921 31.953 31.700 -1.113 0.000 1.856 148 E N -0.212 119.867 120.200 -0.201 0.000 2.314 148 E HA 0.360 4.666 4.350 -0.073 0.000 0.262 148 E C -1.874 174.689 176.600 -0.061 0.000 1.093 148 E CA -1.340 55.005 56.400 -0.091 0.000 0.908 148 E CB 0.158 29.674 29.700 -0.306 0.000 1.091 148 E HN 0.384 nan 8.360 nan 0.000 0.425 149 P HA 0.425 nan 4.420 nan 0.000 0.328 149 P C -0.977 176.308 177.300 -0.025 0.000 1.288 149 P CA -0.673 62.416 63.100 -0.019 0.000 0.786 149 P CB 1.245 32.919 31.700 -0.043 0.000 1.388 150 V N -0.243 119.606 119.914 -0.108 0.000 2.610 150 V HA 0.312 4.388 4.120 -0.073 0.000 0.298 150 V C -0.356 175.662 176.094 -0.128 0.000 1.067 150 V CA -0.388 61.782 62.300 -0.216 0.000 0.894 150 V CB 1.670 33.137 31.823 -0.593 0.000 1.015 150 V HN 0.856 nan 8.190 nan 0.000 0.432 151 T N 3.545 118.036 114.554 -0.105 0.000 2.799 151 T HA 0.767 5.073 4.350 -0.073 0.000 0.286 151 T C -0.691 173.945 174.700 -0.105 0.000 0.973 151 T CA -0.516 61.536 62.100 -0.079 0.000 1.035 151 T CB 1.409 70.241 68.868 -0.060 0.000 0.932 151 T HN 0.362 nan 8.240 nan 0.000 0.469 152 V N 4.743 124.601 119.914 -0.095 0.000 2.487 152 V HA 0.721 4.797 4.120 -0.073 0.000 0.298 152 V C 0.494 176.504 176.094 -0.141 0.000 1.028 152 V CA -0.730 61.477 62.300 -0.154 0.000 0.860 152 V CB 1.577 33.320 31.823 -0.134 0.000 0.991 152 V HN 1.250 nan 8.190 nan 0.000 0.427 153 T N 0.213 114.635 114.554 -0.220 0.000 2.906 153 T HA 0.710 5.017 4.350 -0.073 0.000 0.295 153 T C -1.394 173.155 174.700 -0.252 0.000 1.075 153 T CA -0.701 61.325 62.100 -0.123 0.000 1.005 153 T CB 1.778 70.613 68.868 -0.056 0.000 1.136 153 T HN 0.443 nan 8.240 nan 0.000 0.498 154 W N 1.226 122.513 121.300 -0.022 0.000 2.475 154 W HA 0.552 5.168 4.660 -0.073 0.000 0.317 154 W C 0.055 176.566 176.519 -0.013 0.000 1.046 154 W CA -0.318 57.018 57.345 -0.015 0.000 1.215 154 W CB 0.911 30.361 29.460 -0.017 0.000 1.335 154 W HN 0.793 nan 8.180 nan 0.000 0.471 155 N N 2.364 121.178 118.700 0.191 0.000 2.696 155 N HA -0.256 4.440 4.740 -0.073 0.000 0.256 155 N C 0.479 176.028 175.510 0.066 0.000 1.031 155 N CA 1.656 54.776 53.050 0.117 0.000 0.730 155 N CB -1.469 37.099 38.487 0.135 0.000 0.894 155 N HN 0.583 nan 8.380 nan 0.000 0.544 156 S N -2.048 113.669 115.700 0.027 0.000 3.587 156 S HA -0.228 4.199 4.470 -0.073 0.000 0.337 156 S C 1.381 175.995 174.600 0.022 0.000 1.119 156 S CA 2.011 60.218 58.200 0.010 0.000 0.976 156 S CB -1.441 61.765 63.200 0.011 0.000 0.922 156 S HN 2.009 nan 8.310 nan 0.000 0.503 157 G N -0.568 108.258 108.800 0.043 0.000 2.245 157 G HA2 -0.392 3.525 3.960 -0.073 0.000 0.264 157 G HA3 -0.392 3.525 3.960 -0.073 0.000 0.264 157 G C 1.206 176.139 174.900 0.054 0.000 0.985 157 G CA 1.560 46.691 45.100 0.050 0.000 0.625 157 G HN 1.725 nan 8.290 nan 0.000 0.536 158 S N -0.275 115.456 115.700 0.051 0.000 2.381 158 S HA -0.050 4.376 4.470 -0.073 0.000 0.230 158 S C 1.479 176.103 174.600 0.041 0.000 1.052 158 S CA 1.531 59.755 58.200 0.040 0.000 1.068 158 S CB -0.285 62.939 63.200 0.040 0.000 0.918 158 S HN 0.687 nan 8.310 nan 0.000 0.448 159 L N 2.172 123.435 121.223 0.066 0.000 2.404 159 L HA 0.235 4.531 4.340 -0.073 0.000 0.277 159 L C 1.181 178.074 176.870 0.038 0.000 1.184 159 L CA -0.423 54.443 54.840 0.043 0.000 1.013 159 L CB 0.623 42.713 42.059 0.053 0.000 1.318 159 L HN 0.201 nan 8.230 nan 0.000 0.435 160 S N 0.990 116.696 115.700 0.009 0.000 2.388 160 S HA 0.192 4.618 4.470 -0.073 0.000 0.223 160 S C 0.976 175.547 174.600 -0.048 0.000 1.034 160 S CA 1.089 59.286 58.200 -0.004 0.000 0.963 160 S CB 0.241 63.438 63.200 -0.006 0.000 0.827 160 S HN 0.863 nan 8.310 nan 0.000 0.481 161 S N -1.628 114.036 115.700 -0.061 0.000 0.000 161 S HA 0.712 5.138 4.470 -0.073 0.000 0.000 161 S C -0.486 nan 174.600 nan 0.000 0.000 161 S CA -0.028 58.115 58.200 -0.095 0.000 0.000 161 S CB -0.063 nan 63.200 nan 0.000 0.000 161 S HN 0.791 nan 8.310 nan 0.000 0.000 162 S N -1.768 nan 115.700 nan 0.000 0.000 162 S HA 0.823 5.250 4.470 -0.073 0.000 0.000 162 S C 1.025 175.540 174.600 -0.141 0.000 0.000 162 S CA 0.892 nan 58.200 nan 0.000 0.000 162 S CB -0.404 62.758 63.200 -0.064 0.000 0.000 162 S HN 2.683 nan 8.310 nan 0.000 0.000 163 G N -0.991 107.694 108.800 -0.192 0.000 2.148 163 G HA2 0.067 3.983 3.960 -0.073 0.000 0.254 163 G HA3 0.067 3.983 3.960 -0.073 0.000 0.254 163 G C 0.161 174.854 174.900 -0.345 0.000 0.981 163 G CA 0.443 45.410 45.100 -0.221 0.000 0.670 163 G HN 1.694 nan 8.290 nan 0.000 0.528 164 V N 1.816 121.479 119.914 -0.419 0.000 2.483 164 V HA 0.663 4.739 4.120 -0.073 0.000 0.295 164 V C -0.141 175.599 176.094 -0.590 0.000 1.035 164 V CA -0.886 61.189 62.300 -0.374 0.000 0.896 164 V CB 1.727 33.474 31.823 -0.127 0.000 0.986 164 V HN 0.353 nan 8.190 nan 0.000 0.447 165 H N 2.098 121.072 119.070 -0.159 0.000 3.013 165 H HA 0.357 4.870 4.556 -0.073 0.000 0.326 165 H C -0.730 174.313 175.328 -0.475 0.000 0.973 165 H CA -0.432 55.402 56.048 -0.357 0.000 1.369 165 H CB 2.001 31.464 29.762 -0.498 0.000 1.598 165 H HN 0.528 nan 8.280 nan 0.000 0.518 166 T N 5.310 119.722 114.554 -0.237 0.000 2.853 166 T HA 0.262 4.568 4.350 -0.073 0.000 0.317 166 T C 0.382 174.996 174.700 -0.145 0.000 1.059 166 T CA -0.555 61.474 62.100 -0.119 0.000 0.954 166 T CB -0.415 68.462 68.868 0.015 0.000 0.994 166 T HN 0.174 nan 8.240 nan 0.000 0.479 167 F N 3.605 123.640 119.950 0.142 0.000 2.506 167 F HA 0.327 4.811 4.527 -0.073 0.000 0.351 167 F C -1.648 174.216 175.800 0.107 0.000 1.136 167 F CA -2.429 55.638 58.000 0.113 0.000 1.298 167 F CB -0.357 38.704 39.000 0.102 0.000 1.145 167 F HN 0.304 nan 8.300 nan 0.000 0.593 168 P HA 0.153 nan 4.420 nan 0.000 0.269 168 P C -0.678 176.747 177.300 0.209 0.000 1.215 168 P CA -0.263 62.950 63.100 0.188 0.000 0.780 168 P CB 0.492 32.282 31.700 0.150 0.000 0.898 169 A N 1.977 124.911 122.820 0.191 0.000 2.296 169 A HA 0.526 4.802 4.320 -0.073 0.000 0.264 169 A C -0.161 177.565 177.584 0.237 0.000 1.097 169 A CA -0.227 51.948 52.037 0.230 0.000 0.811 169 A CB 0.099 19.250 19.000 0.252 0.000 1.072 169 A HN 0.449 nan 8.150 nan 0.000 0.495 170 V N -1.030 119.020 119.914 0.226 0.000 2.531 170 V HA 0.626 4.702 4.120 -0.073 0.000 0.301 170 V C -0.652 175.487 176.094 0.075 0.000 1.034 170 V CA -0.910 61.484 62.300 0.156 0.000 0.865 170 V CB 1.140 33.011 31.823 0.080 0.000 0.995 170 V HN 0.788 nan 8.190 nan 0.000 0.424 171 L N 4.211 125.428 121.223 -0.010 0.000 2.278 171 L HA 0.570 4.866 4.340 -0.073 0.000 0.287 171 L C -0.090 176.667 176.870 -0.189 0.000 1.072 171 L CA 0.721 55.369 54.840 -0.319 0.000 0.819 171 L CB 0.561 42.402 42.059 -0.364 0.000 1.176 171 L HN 0.836 nan 8.230 nan 0.000 0.435 172 Q N 3.502 123.179 119.800 -0.206 0.000 2.337 172 Q HA 0.331 4.628 4.340 -0.073 0.000 0.260 172 Q C -0.452 175.463 176.000 -0.141 0.000 0.982 172 Q CA -0.251 55.475 55.803 -0.127 0.000 0.734 172 Q CB 1.678 30.369 28.738 -0.078 0.000 1.272 172 Q HN 0.726 nan 8.270 nan 0.000 0.461 173 S N 2.894 118.516 115.700 -0.131 0.000 3.791 173 S HA -0.142 4.284 4.470 -0.073 0.000 0.393 173 S C -0.106 174.383 174.600 -0.185 0.000 0.936 173 S CA 0.935 59.057 58.200 -0.130 0.000 1.234 173 S CB -1.009 62.133 63.200 -0.097 0.000 0.891 173 S HN 0.865 nan 8.310 nan 0.000 0.519 174 D N -0.611 119.647 120.400 -0.236 0.000 2.811 174 D HA -0.204 4.393 4.640 -0.073 0.000 0.231 174 D C -0.225 175.878 176.300 -0.328 0.000 1.157 174 D CA 1.299 55.089 54.000 -0.350 0.000 0.716 174 D CB -0.757 39.785 40.800 -0.430 0.000 1.077 174 D HN 0.596 nan 8.370 nan 0.000 0.428 175 L N 0.453 121.506 121.223 -0.284 0.000 2.470 175 L HA 0.346 4.642 4.340 -0.073 0.000 0.268 175 L C -0.334 176.313 176.870 -0.371 0.000 0.964 175 L CA -0.804 53.909 54.840 -0.211 0.000 0.839 175 L CB 1.676 43.658 42.059 -0.127 0.000 1.276 175 L HN -0.145 nan 8.230 nan 0.000 0.403 176 Y N 1.090 121.179 120.300 -0.351 0.000 2.335 176 Y HA 0.547 5.054 4.550 -0.073 0.000 0.323 176 Y C 0.483 176.011 175.900 -0.620 0.000 1.224 176 Y CA -0.130 57.635 58.100 -0.559 0.000 1.241 176 Y CB 2.099 40.026 38.460 -0.887 0.000 1.235 176 Y HN 0.377 nan 8.280 nan 0.000 0.492 177 T N 4.416 118.933 114.554 -0.062 0.000 3.105 177 T HA 0.515 4.822 4.350 -0.073 0.000 0.321 177 T C -1.407 173.422 174.700 0.216 0.000 1.135 177 T CA -0.764 61.402 62.100 0.110 0.000 1.053 177 T CB 0.954 69.872 68.868 0.084 0.000 1.133 177 T HN 0.624 nan 8.240 nan 0.000 0.463 178 L N 0.319 121.722 121.223 0.300 0.000 2.341 178 L HA 0.985 5.281 4.340 -0.073 0.000 0.254 178 L C -1.209 175.819 176.870 0.263 0.000 1.040 178 L CA -0.621 54.386 54.840 0.279 0.000 0.837 178 L CB 2.295 44.536 42.059 0.304 0.000 1.425 178 L HN 0.603 nan 8.230 nan 0.000 0.414 179 S N 0.124 116.020 115.700 0.326 0.000 2.671 179 S HA 0.765 5.191 4.470 -0.073 0.000 0.299 179 S C -1.164 173.718 174.600 0.469 0.000 1.116 179 S CA -0.500 57.922 58.200 0.371 0.000 0.912 179 S CB 1.857 65.259 63.200 0.337 0.000 1.130 179 S HN 0.733 nan 8.310 nan 0.000 0.501 180 S N 1.339 117.309 115.700 0.451 0.000 2.689 180 S HA 0.538 4.965 4.470 -0.073 0.000 0.274 180 S C -0.555 174.342 174.600 0.495 0.000 1.176 180 S CA -0.542 57.910 58.200 0.420 0.000 1.014 180 S CB 0.804 64.240 63.200 0.393 0.000 1.071 180 S HN 0.811 nan 8.310 nan 0.000 0.478 181 S N 3.283 119.176 115.700 0.322 0.000 2.738 181 S HA 0.908 5.334 4.470 -0.073 0.000 0.284 181 S C -0.334 174.161 174.600 -0.174 0.000 1.146 181 S CA -0.452 57.844 58.200 0.160 0.000 0.997 181 S CB 1.558 64.903 63.200 0.242 0.000 1.081 181 S HN 1.744 nan 8.310 nan 0.000 0.553 182 V N 0.967 120.645 119.914 -0.394 0.000 2.871 182 V HA 0.509 4.585 4.120 -0.073 0.000 0.283 182 V C -1.380 174.468 176.094 -0.411 0.000 1.422 182 V CA -0.191 61.720 62.300 -0.647 0.000 0.943 182 V CB 1.615 32.487 31.823 -1.585 0.000 1.125 182 V HN 1.235 nan 8.190 nan 0.000 0.440 183 T N 5.789 120.185 114.554 -0.265 0.000 2.856 183 T HA 0.863 5.170 4.350 -0.073 0.000 0.283 183 T C -0.474 174.140 174.700 -0.142 0.000 1.008 183 T CA -0.382 61.621 62.100 -0.161 0.000 0.997 183 T CB 1.669 70.491 68.868 -0.077 0.000 0.992 183 T HN 1.556 nan 8.240 nan 0.000 0.454 184 V N -0.506 119.345 119.914 -0.106 0.000 3.049 184 V HA 0.740 4.816 4.120 -0.073 0.000 0.309 184 V C -3.189 172.877 176.094 -0.048 0.000 1.148 184 V CA -3.259 58.996 62.300 -0.075 0.000 0.990 184 V CB 1.609 33.387 31.823 -0.074 0.000 1.039 184 V HN 0.536 nan 8.190 nan 0.000 0.430 185 P HA 0.100 nan 4.420 nan 0.000 0.269 185 P C 0.980 178.268 177.300 -0.019 0.000 1.211 185 P CA 0.445 63.531 63.100 -0.022 0.000 0.781 185 P CB 0.604 32.294 31.700 -0.016 0.000 0.877 186 S N 0.520 116.212 115.700 -0.013 0.000 2.423 186 S HA -0.114 4.313 4.470 -0.073 0.000 0.231 186 S C 1.682 176.278 174.600 -0.006 0.000 1.014 186 S CA 1.742 59.936 58.200 -0.010 0.000 0.965 186 S CB -0.747 62.450 63.200 -0.006 0.000 0.785 186 S HN 0.487 nan 8.310 nan 0.000 0.495 187 S N 2.342 118.038 115.700 -0.006 0.000 2.348 187 S HA -0.030 4.396 4.470 -0.073 0.000 0.221 187 S C -0.585 174.014 174.600 -0.002 0.000 1.033 187 S CA 1.034 59.232 58.200 -0.003 0.000 1.010 187 S CB -1.984 61.214 63.200 -0.003 0.000 0.891 187 S HN 0.449 nan 8.310 nan 0.000 0.442 188 P HA -0.117 nan 4.420 nan 0.000 0.201 188 P C 0.735 178.037 177.300 0.003 0.000 1.046 188 P CA 1.067 64.165 63.100 -0.002 0.000 0.942 188 P CB -0.011 31.684 31.700 -0.008 0.000 0.733 189 R N -0.073 120.427 120.500 -0.000 0.000 2.539 189 R HA 0.093 4.390 4.340 -0.073 0.000 0.275 189 R C -1.580 174.725 176.300 0.007 0.000 1.077 189 R CA -1.238 54.866 56.100 0.007 0.000 1.097 189 R CB -0.166 30.137 30.300 0.005 0.000 1.018 189 R HN 0.171 nan 8.270 nan 0.000 0.483 190 P HA -0.033 nan 4.420 nan 0.000 0.249 190 P C 1.063 178.374 177.300 0.019 0.000 1.229 190 P CA 0.414 63.526 63.100 0.020 0.000 0.788 190 P CB 0.256 31.969 31.700 0.022 0.000 1.072 191 S N 0.730 116.439 115.700 0.014 0.000 2.369 191 S HA -0.201 4.226 4.470 -0.073 0.000 0.225 191 S C 0.793 175.403 174.600 0.016 0.000 1.043 191 S CA 1.026 59.234 58.200 0.013 0.000 1.074 191 S CB -1.017 62.189 63.200 0.010 0.000 0.962 191 S HN 0.295 nan 8.310 nan 0.000 0.433 192 E N 0.658 120.867 120.200 0.016 0.000 2.242 192 E HA 0.452 4.758 4.350 -0.073 0.000 0.275 192 E C -0.679 175.939 176.600 0.029 0.000 1.002 192 E CA -0.506 55.906 56.400 0.021 0.000 0.841 192 E CB 1.368 31.078 29.700 0.017 0.000 1.109 192 E HN 0.166 nan 8.360 nan 0.000 0.394 193 T N 1.057 115.634 114.554 0.038 0.000 2.913 193 T HA 0.392 4.698 4.350 -0.073 0.000 0.287 193 T C -0.655 174.090 174.700 0.075 0.000 1.008 193 T CA -0.704 61.428 62.100 0.054 0.000 1.067 193 T CB 0.752 69.652 68.868 0.053 0.000 0.996 193 T HN 0.350 nan 8.240 nan 0.000 0.513 194 V N 1.868 121.847 119.914 0.108 0.000 2.588 194 V HA 0.905 4.981 4.120 -0.073 0.000 0.304 194 V C -0.345 175.910 176.094 0.268 0.000 1.042 194 V CA -0.694 61.714 62.300 0.181 0.000 0.877 194 V CB 1.364 33.268 31.823 0.135 0.000 0.996 194 V HN 0.967 nan 8.190 nan 0.000 0.425 195 T N 3.666 118.404 114.554 0.307 0.000 2.952 195 T HA 0.516 4.822 4.350 -0.073 0.000 0.305 195 T C -0.272 174.419 174.700 -0.014 0.000 1.064 195 T CA -0.129 62.077 62.100 0.175 0.000 1.008 195 T CB 1.063 69.968 68.868 0.062 0.000 1.078 195 T HN 1.868 nan 8.240 nan 0.000 0.459 196 c N 4.792 123.101 118.600 -0.486 0.000 2.369 196 c HA 0.706 5.232 4.570 -0.073 0.000 0.358 196 c C 0.121 173.891 174.090 -0.533 0.000 1.274 196 c CA -0.968 54.712 56.329 -1.082 0.000 1.935 196 c CB -0.522 40.876 42.510 -1.853 0.000 2.431 196 c HN 0.840 nan 8.230 nan 0.000 0.545 197 N N 3.803 122.242 118.700 -0.436 0.000 2.589 197 N HA 0.329 5.026 4.740 -0.073 0.000 0.232 197 N C -0.439 174.925 175.510 -0.243 0.000 1.015 197 N CA -0.205 52.693 53.050 -0.254 0.000 0.931 197 N CB 1.468 39.858 38.487 -0.162 0.000 1.150 197 N HN 0.638 nan 8.380 nan 0.000 0.512 198 V N 0.853 120.632 119.914 -0.225 0.000 2.785 198 V HA 0.713 4.789 4.120 -0.073 0.000 0.300 198 V C 0.510 176.520 176.094 -0.140 0.000 1.062 198 V CA -0.602 61.581 62.300 -0.194 0.000 1.029 198 V CB 1.281 32.984 31.823 -0.199 0.000 1.024 198 V HN 0.745 nan 8.190 nan 0.000 0.477 199 A N 2.183 124.927 122.820 -0.126 0.000 2.488 199 A HA 0.673 4.949 4.320 -0.073 0.000 0.298 199 A C -0.943 176.610 177.584 -0.052 0.000 1.044 199 A CA -0.490 51.498 52.037 -0.081 0.000 0.693 199 A CB 1.346 20.300 19.000 -0.076 0.000 1.272 199 A HN 0.984 nan 8.150 nan 0.000 0.402 200 H N 4.777 123.757 119.070 -0.151 0.000 2.917 200 H HA 0.263 4.776 4.556 -0.072 0.000 0.279 200 H C -2.188 173.085 175.328 -0.092 0.000 1.211 200 H CA -1.910 54.042 56.048 -0.160 0.000 1.534 200 H CB 1.998 31.658 29.762 -0.171 0.000 1.581 200 H HN 0.447 nan 8.280 nan 0.000 0.510 201 P HA -0.211 nan 4.420 nan 0.000 0.215 201 P C 1.412 178.532 177.300 -0.300 0.000 1.163 201 P CA 1.867 64.831 63.100 -0.227 0.000 0.894 201 P CB 0.114 31.715 31.700 -0.166 0.000 0.791 202 A N 0.299 122.826 122.820 -0.488 0.000 2.032 202 A HA -0.175 4.102 4.320 -0.073 0.000 0.221 202 A C 2.211 179.645 177.584 -0.252 0.000 1.165 202 A CA 2.515 54.335 52.037 -0.361 0.000 0.645 202 A CB -1.320 17.459 19.000 -0.368 0.000 0.807 202 A HN 0.454 nan 8.150 nan 0.000 0.453 203 S N -3.038 112.476 115.700 -0.310 0.000 2.559 203 S HA 0.293 4.719 4.470 -0.073 0.000 0.226 203 S C 0.627 175.215 174.600 -0.020 0.000 1.000 203 S CA 0.839 59.024 58.200 -0.026 0.000 0.948 203 S CB -0.149 63.193 63.200 0.236 0.000 0.870 203 S HN 0.731 nan 8.310 nan 0.000 0.497 204 S N 0.970 116.622 115.700 -0.079 0.000 3.402 204 S HA -0.145 4.281 4.470 -0.073 0.000 0.329 204 S C 0.227 174.816 174.600 -0.019 0.000 1.194 204 S CA 1.127 59.298 58.200 -0.049 0.000 0.951 204 S CB -2.351 60.829 63.200 -0.033 0.000 0.975 204 S HN 0.777 nan 8.310 nan 0.000 0.574 205 T N 3.095 117.654 114.554 0.008 0.000 2.779 205 T HA 0.261 4.568 4.350 -0.073 0.000 0.296 205 T C 0.185 174.879 174.700 -0.011 0.000 0.938 205 T CA 0.093 62.206 62.100 0.020 0.000 1.119 205 T CB 0.484 69.393 68.868 0.069 0.000 0.891 205 T HN 0.055 nan 8.240 nan 0.000 0.526 206 K N 3.522 123.907 120.400 -0.026 0.000 2.502 206 K HA 0.609 4.885 4.320 -0.073 0.000 0.254 206 K C -1.242 175.328 176.600 -0.049 0.000 0.947 206 K CA -0.555 55.707 56.287 -0.042 0.000 0.834 206 K CB 2.229 34.706 32.500 -0.037 0.000 1.112 206 K HN 0.322 nan 8.250 nan 0.000 0.427 207 V N 2.127 121.999 119.914 -0.070 0.000 2.925 207 V HA 0.368 4.444 4.120 -0.073 0.000 0.311 207 V C -1.093 174.942 176.094 -0.098 0.000 1.104 207 V CA -0.940 61.315 62.300 -0.076 0.000 0.954 207 V CB 2.612 34.385 31.823 -0.084 0.000 1.022 207 V HN 0.616 nan 8.190 nan 0.000 0.427 208 D N 2.471 122.821 120.400 -0.084 0.000 2.646 208 D HA 0.609 5.205 4.640 -0.073 0.000 0.245 208 D C -0.839 175.414 176.300 -0.078 0.000 1.099 208 D CA -0.575 53.368 54.000 -0.094 0.000 0.849 208 D CB 2.350 43.111 40.800 -0.065 0.000 1.448 208 D HN 0.313 nan 8.370 nan 0.000 0.489 209 K N 1.635 121.977 120.400 -0.097 0.000 2.604 209 K HA 0.192 4.468 4.320 -0.073 0.000 0.247 209 K C -0.726 175.869 176.600 -0.008 0.000 0.956 209 K CA -0.726 55.533 56.287 -0.047 0.000 0.896 209 K CB 1.040 33.510 32.500 -0.050 0.000 1.131 209 K HN 0.199 nan 8.250 nan 0.000 0.440 210 K N 4.489 124.907 120.400 0.031 0.000 2.298 210 K HA 0.203 4.480 4.320 -0.073 0.000 0.280 210 K C -0.546 176.116 176.600 0.104 0.000 1.032 210 K CA -0.454 55.877 56.287 0.073 0.000 0.958 210 K CB 0.530 33.065 32.500 0.057 0.000 0.978 210 K HN 0.462 nan 8.250 nan 0.000 0.472 211 I N 4.714 125.375 120.570 0.152 0.000 2.322 211 I HA 0.065 4.191 4.170 -0.073 0.000 0.292 211 I C -0.275 175.902 176.117 0.100 0.000 1.060 211 I CA -0.215 61.175 61.300 0.149 0.000 1.309 211 I CB 1.165 39.284 38.000 0.198 0.000 1.415 211 I HN 0.259 nan 8.210 nan 0.000 0.492 212 V N 9.395 129.358 119.914 0.081 0.000 2.539 212 V HA 0.316 4.393 4.120 -0.073 0.000 0.292 212 V C -1.747 174.380 176.094 0.054 0.000 1.045 212 V CA -1.495 60.841 62.300 0.060 0.000 0.945 212 V CB 1.502 33.356 31.823 0.052 0.000 0.993 212 V HN 0.593 nan 8.190 nan 0.000 0.464 213 P HA 0.036 nan 4.420 nan 0.000 0.272 213 P C 0.642 177.962 177.300 0.032 0.000 1.542 213 P CA 0.286 63.407 63.100 0.035 0.000 0.846 213 P CB -0.304 31.413 31.700 0.028 0.000 1.782 214 R N -1.818 118.704 120.500 0.037 0.000 3.869 214 R HA -0.201 4.095 4.340 -0.073 0.000 0.424 214 R C 0.504 176.820 176.300 0.026 0.000 0.241 214 R CA 1.398 57.517 56.100 0.032 0.000 1.351 214 R CB -1.812 28.504 30.300 0.027 0.000 0.979 214 R HN 0.255 nan 8.270 nan 0.000 0.572 215 D N -0.807 119.605 120.400 0.021 0.000 2.602 215 D HA 0.433 5.030 4.640 -0.073 0.000 0.228 215 D C 0.254 176.563 176.300 0.015 0.000 1.202 215 D CA 0.446 54.456 54.000 0.017 0.000 1.084 215 D CB 0.753 41.562 40.800 0.014 0.000 1.204 215 D HN 0.617 nan 8.370 nan 0.000 0.629 216 C N 0.000 119.307 119.300 0.012 0.000 2.653 216 C HA 0.000 4.416 4.460 -0.073 0.000 0.325 216 C CA 0.000 59.025 59.018 0.011 0.000 1.963 216 C CB 0.000 27.746 27.740 0.010 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568