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 1aym_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 45.105 45.100 0.008 0.000 0.502 2 L N 2.493 123.722 121.223 0.011 0.000 2.462 2 L HA 0.490 4.829 4.340 -0.000 0.000 0.272 2 L C -1.340 175.541 176.870 0.019 0.000 1.166 2 L CA -1.236 53.612 54.840 0.014 0.000 0.880 2 L CB 0.117 42.184 42.059 0.014 0.000 1.142 2 L HN 0.384 nan 8.230 nan 0.000 0.473 3 P HA 0.214 nan 4.420 nan 0.000 0.271 3 P C -1.096 176.232 177.300 0.047 0.000 1.220 3 P CA -0.195 62.925 63.100 0.033 0.000 0.768 3 P CB 1.064 32.783 31.700 0.033 0.000 0.848 4 V N 1.308 121.255 119.914 0.056 0.000 3.001 4 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 4 V C -1.366 174.803 176.094 0.126 0.000 1.099 4 V CA -1.162 61.185 62.300 0.078 0.000 0.989 4 V CB 2.212 34.063 31.823 0.048 0.000 1.040 4 V HN 0.504 nan 8.190 nan 0.000 0.434 5 Y N 2.154 122.455 120.300 0.002 0.000 2.376 5 Y HA 0.688 5.238 4.550 -0.000 0.000 0.326 5 Y C -0.333 175.568 175.900 0.002 0.000 0.970 5 Y CA -0.844 57.257 58.100 0.002 0.000 1.248 5 Y CB 1.581 40.042 38.460 0.002 0.000 1.117 5 Y HN 0.671 nan 8.280 nan 0.000 0.476 6 V N 6.432 126.193 119.914 -0.255 0.000 2.446 6 V HA 0.085 4.205 4.120 -0.000 0.000 0.276 6 V C 0.611 176.554 176.094 -0.253 0.000 1.030 6 V CA 0.306 62.494 62.300 -0.186 0.000 1.033 6 V CB 0.164 31.889 31.823 -0.163 0.000 0.993 6 V HN 0.876 nan 8.190 nan 0.000 0.477 7 T N 4.606 119.140 114.554 -0.033 0.000 2.899 7 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 7 T C -2.431 172.274 174.700 0.009 0.000 1.004 7 T CA -1.940 60.190 62.100 0.050 0.000 1.043 7 T CB 1.263 70.208 68.868 0.129 0.000 1.013 7 T HN 0.422 nan 8.240 nan 0.000 0.518 8 P HA 0.357 nan 4.420 nan 0.000 0.268 8 P C 1.095 178.406 177.300 0.018 0.000 1.205 8 P CA 0.994 64.103 63.100 0.015 0.000 0.771 8 P CB 0.378 32.096 31.700 0.030 0.000 0.858 9 G N 1.316 110.122 108.800 0.010 0.000 2.284 9 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 9 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 9 G C 0.394 175.303 174.900 0.016 0.000 1.009 9 G CA -0.204 44.905 45.100 0.014 0.000 0.625 9 G HN 0.570 nan 8.290 nan 0.000 0.501 10 S N 0.834 116.539 115.700 0.009 0.000 2.552 10 S HA 0.411 4.881 4.470 -0.000 0.000 0.289 10 S C 1.656 176.262 174.600 0.010 0.000 1.304 10 S CA 1.589 59.793 58.200 0.006 0.000 1.063 10 S CB 0.914 64.107 63.200 -0.010 0.000 0.848 10 S HN 2.163 nan 8.310 nan 0.000 0.499 11 G N 1.879 110.690 108.800 0.018 0.000 2.234 11 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 11 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 11 G C 0.107 175.036 174.900 0.048 0.000 0.987 11 G CA 0.484 45.598 45.100 0.023 0.000 0.625 11 G HN 0.885 nan 8.290 nan 0.000 0.532 12 Q N -0.464 119.369 119.800 0.056 0.000 2.312 12 Q HA 0.638 4.978 4.340 -0.000 0.000 0.236 12 Q C -0.600 175.495 176.000 0.160 0.000 0.965 12 Q CA -0.740 55.111 55.803 0.080 0.000 0.894 12 Q CB 1.138 29.901 28.738 0.042 0.000 1.225 12 Q HN 0.649 nan 8.270 nan 0.000 0.478 13 F N 2.807 122.752 119.950 -0.007 0.000 2.403 13 F HA 0.450 4.977 4.527 -0.000 0.000 0.355 13 F C -1.397 174.399 175.800 -0.007 0.000 1.119 13 F CA -1.725 56.270 58.000 -0.008 0.000 1.007 13 F CB 1.468 40.463 39.000 -0.009 0.000 1.194 13 F HN 0.712 nan 8.300 nan 0.000 0.443 14 M N 6.355 125.857 119.600 -0.164 0.000 2.149 14 M HA 0.207 4.687 4.480 -0.000 0.000 0.342 14 M C 0.792 176.838 176.300 -0.422 0.000 1.068 14 M CA -0.186 54.923 55.300 -0.319 0.000 0.991 14 M CB 1.637 34.171 32.600 -0.109 0.000 1.596 14 M HN 0.792 nan 8.290 nan 0.000 0.439 15 T N -0.921 113.267 114.554 -0.610 0.000 2.946 15 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 15 T C 1.060 175.709 174.700 -0.086 0.000 1.104 15 T CA 1.793 63.676 62.100 -0.362 0.000 1.114 15 T CB -0.921 67.773 68.868 -0.289 0.000 0.867 15 T HN 0.813 nan 8.240 nan 0.000 0.513 16 T N -0.071 114.431 114.554 -0.086 0.000 3.134 16 T HA 0.221 4.571 4.350 -0.000 0.000 0.260 16 T C 0.123 174.821 174.700 -0.002 0.000 1.027 16 T CA -0.451 61.630 62.100 -0.032 0.000 0.913 16 T CB -0.311 68.532 68.868 -0.042 0.000 1.046 16 T HN 0.606 nan 8.240 nan 0.000 0.553 17 D N 0.938 121.350 120.400 0.021 0.000 2.371 17 D HA 0.275 4.915 4.640 -0.000 0.000 0.242 17 D C -0.489 175.838 176.300 0.046 0.000 1.218 17 D CA -0.440 53.585 54.000 0.040 0.000 0.945 17 D CB 0.516 41.358 40.800 0.070 0.000 1.137 17 D HN 0.096 nan 8.370 nan 0.000 0.464 18 D N 0.383 120.804 120.400 0.035 0.000 2.443 18 D HA 0.191 4.831 4.640 -0.000 0.000 0.281 18 D C -0.969 175.345 176.300 0.024 0.000 1.210 18 D CA -0.566 53.450 54.000 0.028 0.000 0.875 18 D CB 0.056 40.867 40.800 0.018 0.000 1.125 18 D HN 0.220 nan 8.370 nan 0.000 0.503 19 M N 0.454 120.071 119.600 0.028 0.000 2.762 19 M HA 0.440 4.920 4.480 -0.000 0.000 0.306 19 M C 0.297 176.602 176.300 0.007 0.000 1.223 19 M CA -0.699 54.612 55.300 0.018 0.000 0.896 19 M CB 1.403 34.017 32.600 0.024 0.000 1.684 19 M HN 0.124 nan 8.290 nan 0.000 0.491 20 Q N 0.633 120.432 119.800 -0.001 0.000 2.205 20 Q HA 0.705 5.045 4.340 -0.000 0.000 0.249 20 Q C -0.681 175.308 176.000 -0.018 0.000 0.948 20 Q CA -0.598 55.199 55.803 -0.010 0.000 0.895 20 Q CB 1.990 30.721 28.738 -0.012 0.000 1.249 20 Q HN 0.811 nan 8.270 nan 0.000 0.458 21 S N -0.104 115.580 115.700 -0.027 0.000 2.537 21 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 21 S C -2.642 171.932 174.600 -0.042 0.000 1.142 21 S CA -1.301 56.877 58.200 -0.036 0.000 0.870 21 S CB 0.921 64.094 63.200 -0.044 0.000 1.112 21 S HN 0.525 nan 8.310 nan 0.000 0.466 22 P HA 0.222 nan 4.420 nan 0.000 0.268 22 P C -0.460 176.805 177.300 -0.058 0.000 1.205 22 P CA -0.239 62.828 63.100 -0.055 0.000 0.771 22 P CB 0.221 31.889 31.700 -0.054 0.000 0.858 23 C N 2.441 121.702 119.300 -0.065 0.000 2.415 23 C HA 0.466 4.925 4.460 -0.000 0.000 0.369 23 C C 1.887 176.841 174.990 -0.061 0.000 1.279 23 C CA 0.173 59.154 59.018 -0.061 0.000 1.886 23 C CB -0.777 26.927 27.740 -0.060 0.000 2.468 23 C HN 0.755 nan 8.230 nan 0.000 0.553 24 A N 5.242 128.029 122.820 -0.056 0.000 2.067 24 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 24 A C 0.893 178.458 177.584 -0.032 0.000 1.158 24 A CA 1.047 53.056 52.037 -0.046 0.000 0.661 24 A CB -0.204 18.764 19.000 -0.053 0.000 0.801 24 A HN 0.848 nan 8.150 nan 0.000 0.452 25 L N 1.747 122.948 121.223 -0.037 0.000 2.502 25 L HA 0.276 4.616 4.340 -0.000 0.000 0.247 25 L C -2.477 174.437 176.870 0.074 0.000 1.180 25 L CA -1.809 53.036 54.840 0.008 0.000 0.956 25 L CB 1.042 43.040 42.059 -0.102 0.000 1.282 25 L HN 0.110 nan 8.230 nan 0.000 0.470 26 P HA -0.065 nan 4.420 nan 0.000 0.269 26 P C 0.288 177.703 177.300 0.192 0.000 1.209 26 P CA 0.259 63.295 63.100 -0.106 0.000 0.776 26 P CB 0.766 32.207 31.700 -0.432 0.000 0.876 27 W N -1.722 119.634 121.300 0.094 0.000 1.635 27 W HA -0.241 4.419 4.660 -0.000 0.000 0.241 27 W C 0.453 177.052 176.519 0.133 0.000 0.979 27 W CA 0.303 57.703 57.345 0.092 0.000 0.421 27 W CB -2.532 26.967 29.460 0.066 0.000 1.984 27 W HN 0.487 nan 8.180 nan 0.000 1.327 28 Y N 2.956 123.392 120.300 0.227 0.000 2.526 28 Y HA 0.201 4.751 4.550 -0.000 0.000 0.330 28 Y C 0.945 176.941 175.900 0.161 0.000 1.156 28 Y CA 1.023 59.222 58.100 0.165 0.000 1.419 28 Y CB 0.195 38.715 38.460 0.100 0.000 1.250 28 Y HN -0.007 nan 8.280 nan 0.000 0.540 29 H N 8.499 127.280 119.070 -0.482 0.000 2.581 29 H HA 0.347 4.903 4.556 -0.000 0.000 0.308 29 H C -2.405 172.582 175.328 -0.569 0.000 1.040 29 H CA -2.192 53.652 56.048 -0.341 0.000 1.231 29 H CB 1.105 30.752 29.762 -0.191 0.000 1.396 29 H HN 0.634 nan 8.280 nan 0.000 0.467 30 P HA 0.011 nan 4.420 nan 0.000 0.270 30 P C -0.286 176.839 177.300 -0.291 0.000 1.223 30 P CA -0.206 62.734 63.100 -0.267 0.000 0.785 30 P CB 0.586 32.236 31.700 -0.083 0.000 0.923 31 T N 1.421 115.915 114.554 -0.100 0.000 2.940 31 T HA 0.024 4.374 4.350 -0.000 0.000 0.309 31 T C 0.407 175.077 174.700 -0.051 0.000 1.056 31 T CA -0.205 61.867 62.100 -0.047 0.000 1.137 31 T CB 0.074 68.944 68.868 0.003 0.000 0.976 31 T HN 0.380 nan 8.240 nan 0.000 0.547 32 K N 3.083 123.477 120.400 -0.009 0.000 2.524 32 K HA -0.019 4.301 4.320 -0.000 0.000 0.279 32 K C 0.096 176.701 176.600 0.008 0.000 0.993 32 K CA 0.141 56.435 56.287 0.011 0.000 1.030 32 K CB 0.435 32.960 32.500 0.042 0.000 0.891 32 K HN 0.591 nan 8.250 nan 0.000 0.488 33 E N 4.285 124.491 120.200 0.009 0.000 2.316 33 E HA 0.132 4.482 4.350 -0.000 0.000 0.275 33 E C 0.007 176.629 176.600 0.037 0.000 1.029 33 E CA -0.451 55.959 56.400 0.016 0.000 0.871 33 E CB 0.583 30.293 29.700 0.017 0.000 1.022 33 E HN 0.558 nan 8.360 nan 0.000 0.418 34 I N 0.188 120.779 120.570 0.035 0.000 2.982 34 I HA 0.471 4.641 4.170 -0.000 0.000 0.312 34 I C -0.410 175.761 176.117 0.090 0.000 1.041 34 I CA -1.121 60.219 61.300 0.066 0.000 1.053 34 I CB 1.046 39.075 38.000 0.047 0.000 1.248 34 I HN 0.351 nan 8.210 nan 0.000 0.471 35 F N 4.309 124.258 119.950 -0.001 0.000 2.467 35 F HA 0.597 5.124 4.527 -0.000 0.000 0.362 35 F C -0.692 175.107 175.800 -0.002 0.000 1.090 35 F CA -0.433 57.566 58.000 -0.002 0.000 1.202 35 F CB 0.378 39.377 39.000 -0.002 0.000 1.113 35 F HN 0.246 nan 8.300 nan 0.000 0.541 36 I N 7.947 128.002 120.570 -0.859 0.000 2.447 36 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 36 I C -2.276 173.257 176.117 -0.973 0.000 1.023 36 I CA -2.071 58.813 61.300 -0.694 0.000 1.083 36 I CB 1.790 39.597 38.000 -0.321 0.000 1.245 36 I HN 0.474 nan 8.210 nan 0.000 0.434 37 P HA 0.209 nan 4.420 nan 0.000 0.269 37 P C 0.625 177.787 177.300 -0.231 0.000 1.215 37 P CA 0.335 63.177 63.100 -0.430 0.000 0.780 37 P CB 0.641 32.252 31.700 -0.148 0.000 0.898 38 G N 0.201 108.931 108.800 -0.116 0.000 2.149 38 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 38 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 38 G C 0.093 174.953 174.900 -0.068 0.000 1.018 38 G CA -0.224 44.834 45.100 -0.071 0.000 0.728 38 G HN 0.684 nan 8.290 nan 0.000 0.508 39 E N -0.078 120.082 120.200 -0.067 0.000 2.384 39 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 39 E C 0.031 176.619 176.600 -0.021 0.000 1.012 39 E CA -0.261 56.111 56.400 -0.046 0.000 0.901 39 E CB 0.732 30.416 29.700 -0.027 0.000 0.967 39 E HN 0.171 nan 8.360 nan 0.000 0.435 40 V N 5.468 125.369 119.914 -0.021 0.000 2.495 40 V HA 0.194 4.313 4.120 -0.000 0.000 0.298 40 V C 0.499 176.588 176.094 -0.007 0.000 1.031 40 V CA -0.500 61.792 62.300 -0.013 0.000 0.871 40 V CB 1.655 33.468 31.823 -0.016 0.000 0.988 40 V HN 0.774 nan 8.190 nan 0.000 0.432 41 K N 2.260 122.659 120.400 -0.001 0.000 2.370 41 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 41 K C 0.462 177.065 176.600 0.005 0.000 1.070 41 K CA 0.102 56.390 56.287 0.002 0.000 0.998 41 K CB 0.512 33.015 32.500 0.006 0.000 0.911 41 K HN 0.598 nan 8.250 nan 0.000 0.533 42 N N 0.384 119.088 118.700 0.006 0.000 2.308 42 N HA 0.160 4.900 4.740 -0.000 0.000 0.283 42 N C 0.269 175.788 175.510 0.015 0.000 1.105 42 N CA -0.194 52.862 53.050 0.010 0.000 0.840 42 N CB 1.751 40.241 38.487 0.004 0.000 1.633 42 N HN -0.136 nan 8.380 nan 0.000 0.476 43 L N 2.177 123.417 121.223 0.029 0.000 2.353 43 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 43 L C 2.170 179.062 176.870 0.037 0.000 1.133 43 L CA 0.667 55.534 54.840 0.044 0.000 0.798 43 L CB -0.232 41.884 42.059 0.096 0.000 0.922 43 L HN 0.593 nan 8.230 nan 0.000 0.445 44 I N 0.440 121.024 120.570 0.023 0.000 2.454 44 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 44 I C 2.263 178.393 176.117 0.021 0.000 1.156 44 I CA 1.524 62.847 61.300 0.038 0.000 1.433 44 I CB -0.174 37.841 38.000 0.024 0.000 1.082 44 I HN 0.252 nan 8.210 nan 0.000 0.432 45 E N -0.429 119.775 120.200 0.008 0.000 2.153 45 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 45 E C 2.126 178.718 176.600 -0.015 0.000 0.988 45 E CA 1.498 57.895 56.400 -0.005 0.000 0.811 45 E CB -0.226 29.471 29.700 -0.005 0.000 0.746 45 E HN 0.532 nan 8.360 nan 0.000 0.466 46 M N -0.375 119.221 119.600 -0.007 0.000 2.388 46 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 46 M C 1.982 178.259 176.300 -0.038 0.000 1.088 46 M CA 0.573 55.864 55.300 -0.016 0.000 1.134 46 M CB 0.282 32.883 32.600 0.001 0.000 1.384 46 M HN 0.153 nan 8.290 nan 0.000 0.447 47 C N 0.302 119.583 119.300 -0.032 0.000 2.481 47 C HA -0.030 4.430 4.460 -0.000 0.000 0.275 47 C C 2.213 177.103 174.990 -0.168 0.000 1.419 47 C CA 0.530 59.485 59.018 -0.105 0.000 1.773 47 C CB -1.069 26.654 27.740 -0.028 0.000 1.862 47 C HN 0.538 nan 8.230 nan 0.000 0.530 48 Q N 0.138 119.878 119.800 -0.100 0.000 2.360 48 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 48 Q C 0.042 175.975 176.000 -0.111 0.000 0.915 48 Q CA 0.328 56.067 55.803 -0.107 0.000 0.943 48 Q CB 0.395 29.096 28.738 -0.061 0.000 1.064 48 Q HN 0.429 nan 8.270 nan 0.000 0.511 49 V N 1.769 121.620 119.914 -0.105 0.000 2.427 49 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 49 V C -0.131 175.901 176.094 -0.104 0.000 1.034 49 V CA -0.867 61.377 62.300 -0.093 0.000 0.893 49 V CB 1.573 33.357 31.823 -0.065 0.000 0.982 49 V HN 0.089 nan 8.190 nan 0.000 0.452 50 D N 3.359 123.699 120.400 -0.100 0.000 2.458 50 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 50 D C 0.430 176.746 176.300 0.026 0.000 1.146 50 D CA 0.484 54.450 54.000 -0.057 0.000 0.877 50 D CB 1.230 41.979 40.800 -0.085 0.000 1.176 50 D HN 0.818 nan 8.370 nan 0.000 0.461 51 T N -0.995 113.570 114.554 0.019 0.000 2.906 51 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 51 T C 0.092 174.758 174.700 -0.058 0.000 1.075 51 T CA -1.014 61.079 62.100 -0.010 0.000 1.005 51 T CB 0.821 69.656 68.868 -0.054 0.000 1.136 51 T HN 0.152 nan 8.240 nan 0.000 0.498 52 L N 1.745 122.865 121.223 -0.172 0.000 2.380 52 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 52 L C 0.063 176.920 176.870 -0.021 0.000 1.138 52 L CA -0.783 53.892 54.840 -0.276 0.000 0.832 52 L CB 0.362 42.136 42.059 -0.474 0.000 1.124 52 L HN 0.550 nan 8.230 nan 0.000 0.454 53 I N 5.155 125.710 120.570 -0.026 0.000 2.325 53 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 53 I C -1.742 174.413 176.117 0.063 0.000 1.019 53 I CA -1.679 59.637 61.300 0.027 0.000 1.302 53 I CB 1.301 39.287 38.000 -0.024 0.000 1.401 53 I HN 0.397 nan 8.210 nan 0.000 0.485 54 P HA 0.102 nan 4.420 nan 0.000 0.226 54 P C 0.876 178.038 177.300 -0.230 0.000 1.783 54 P CA 0.194 63.037 63.100 -0.429 0.000 0.980 54 P CB 0.206 31.611 31.700 -0.492 0.000 1.967 55 I N 0.936 121.408 120.570 -0.163 0.000 2.493 55 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 55 I C 1.061 177.101 176.117 -0.129 0.000 1.160 55 I CA 1.059 62.269 61.300 -0.151 0.000 1.445 55 I CB 0.087 37.946 38.000 -0.235 0.000 1.086 55 I HN -0.002 nan 8.210 nan 0.000 0.433 56 N N 0.518 119.137 118.700 -0.135 0.000 2.558 56 N HA 0.058 4.798 4.740 -0.000 0.000 0.281 56 N C 0.105 175.549 175.510 -0.111 0.000 1.219 56 N CA 0.084 53.077 53.050 -0.095 0.000 0.942 56 N CB -0.090 38.356 38.487 -0.068 0.000 1.241 56 N HN 0.177 nan 8.380 nan 0.000 0.511 57 S N -1.025 114.603 115.700 -0.121 0.000 3.811 57 S HA 0.068 4.538 4.470 -0.000 0.000 0.205 57 S C 0.643 175.201 174.600 -0.071 0.000 1.445 57 S CA -0.742 57.388 58.200 -0.117 0.000 1.097 57 S CB -1.176 61.950 63.200 -0.124 0.000 1.350 57 S HN 0.313 nan 8.310 nan 0.000 0.471 58 T N -1.478 113.041 114.554 -0.059 0.000 2.868 58 T HA 0.220 4.570 4.350 -0.000 0.000 0.292 58 T C 1.020 175.694 174.700 -0.043 0.000 1.028 58 T CA -0.624 61.451 62.100 -0.041 0.000 1.059 58 T CB 0.875 69.725 68.868 -0.031 0.000 0.991 58 T HN 0.409 nan 8.240 nan 0.000 0.531 59 Q N 0.671 120.449 119.800 -0.036 0.000 2.152 59 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 59 Q C 2.290 178.271 176.000 -0.031 0.000 0.985 59 Q CA 2.094 57.876 55.803 -0.034 0.000 0.863 59 Q CB -0.395 28.326 28.738 -0.029 0.000 0.904 59 Q HN 0.941 nan 8.270 nan 0.000 0.422 60 S N -0.498 115.186 115.700 -0.027 0.000 2.453 60 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 60 S C 1.396 175.980 174.600 -0.026 0.000 1.005 60 S CA 0.852 59.039 58.200 -0.023 0.000 0.949 60 S CB -0.023 63.166 63.200 -0.018 0.000 0.774 60 S HN 0.365 nan 8.310 nan 0.000 0.510 61 N N 1.121 119.799 118.700 -0.037 0.000 2.405 61 N HA 0.301 5.041 4.740 -0.000 0.000 0.175 61 N C 0.308 175.783 175.510 -0.059 0.000 1.051 61 N CA 0.097 53.120 53.050 -0.045 0.000 0.899 61 N CB -0.161 38.292 38.487 -0.057 0.000 1.000 61 N HN 0.458 nan 8.380 nan 0.000 0.451 62 I N 0.799 121.332 120.570 -0.062 0.000 2.752 62 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 62 I C 1.379 177.473 176.117 -0.039 0.000 1.197 62 I CA 0.724 61.984 61.300 -0.066 0.000 1.432 62 I CB 0.207 38.173 38.000 -0.057 0.000 1.359 62 I HN 0.302 nan 8.210 nan 0.000 0.571 63 G N 4.114 112.895 108.800 -0.031 0.000 2.144 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 63 G C -0.098 174.805 174.900 0.005 0.000 0.988 63 G CA -0.490 44.607 45.100 -0.005 0.000 0.659 63 G HN 0.643 nan 8.290 nan 0.000 0.522 64 N N -0.746 117.954 118.700 0.000 0.000 2.242 64 N HA 0.440 5.180 4.740 -0.000 0.000 0.292 64 N C 1.552 177.091 175.510 0.048 0.000 1.125 64 N CA 0.134 53.195 53.050 0.018 0.000 0.783 64 N CB 2.271 40.759 38.487 0.002 0.000 1.558 64 N HN 0.488 nan 8.380 nan 0.000 0.472 65 V N 0.347 120.311 119.914 0.083 0.000 2.720 65 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 65 V C 1.956 178.136 176.094 0.142 0.000 1.082 65 V CA 2.125 64.522 62.300 0.163 0.000 1.101 65 V CB -0.911 30.973 31.823 0.101 0.000 0.693 65 V HN 0.703 nan 8.190 nan 0.000 0.479 66 S N 2.151 117.884 115.700 0.055 0.000 2.500 66 S HA -0.218 4.252 4.470 -0.000 0.000 0.239 66 S C 1.898 176.487 174.600 -0.019 0.000 0.989 66 S CA 1.598 59.814 58.200 0.026 0.000 0.951 66 S CB -0.914 62.291 63.200 0.008 0.000 0.759 66 S HN 0.887 nan 8.310 nan 0.000 0.523 67 M N -1.348 118.200 119.600 -0.086 0.000 2.557 67 M HA 0.152 4.632 4.480 -0.000 0.000 0.259 67 M C 0.862 176.961 176.300 -0.334 0.000 1.086 67 M CA 1.135 56.300 55.300 -0.226 0.000 1.096 67 M CB -0.717 31.692 32.600 -0.318 0.000 1.424 67 M HN 0.195 nan 8.290 nan 0.000 0.488 68 Y N 1.551 121.816 120.300 -0.058 0.000 2.458 68 Y HA 0.243 4.793 4.550 -0.000 0.000 0.256 68 Y C 0.955 176.802 175.900 -0.088 0.000 1.159 68 Y CA 0.034 58.079 58.100 -0.090 0.000 1.261 68 Y CB 0.163 38.558 38.460 -0.108 0.000 1.119 68 Y HN 0.333 nan 8.280 nan 0.000 0.524 69 T N -2.056 112.534 114.554 0.060 0.000 2.885 69 T HA 0.711 5.060 4.350 -0.000 0.000 0.285 69 T C -0.726 173.997 174.700 0.039 0.000 1.019 69 T CA -0.793 61.337 62.100 0.050 0.000 1.010 69 T CB 2.159 71.059 68.868 0.052 0.000 1.022 69 T HN -0.249 nan 8.240 nan 0.000 0.466 70 V N 2.605 122.565 119.914 0.076 0.000 2.417 70 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 70 V C 0.372 176.539 176.094 0.121 0.000 1.024 70 V CA -0.704 61.654 62.300 0.097 0.000 0.861 70 V CB 1.779 33.693 31.823 0.152 0.000 0.985 70 V HN 1.143 nan 8.190 nan 0.000 0.436 71 T N 6.790 121.400 114.554 0.095 0.000 2.806 71 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 71 T C -0.271 174.496 174.700 0.113 0.000 0.966 71 T CA -0.159 61.993 62.100 0.087 0.000 1.060 71 T CB 0.675 69.567 68.868 0.039 0.000 0.927 71 T HN 0.342 nan 8.240 nan 0.000 0.485 72 L N 2.645 123.954 121.223 0.143 0.000 2.333 72 L HA 0.823 5.163 4.340 -0.000 0.000 0.269 72 L C 0.216 176.952 176.870 -0.223 0.000 1.010 72 L CA -0.729 54.223 54.840 0.185 0.000 0.818 72 L CB 1.999 44.336 42.059 0.462 0.000 1.306 72 L HN 0.830 nan 8.230 nan 0.000 0.430 73 S N 0.426 115.893 115.700 -0.389 0.000 2.611 73 S HA 0.589 5.059 4.470 -0.000 0.000 0.268 73 S C -3.139 171.106 174.600 -0.591 0.000 1.156 73 S CA -1.421 56.220 58.200 -0.931 0.000 0.817 73 S CB 1.693 64.629 63.200 -0.439 0.000 1.122 73 S HN 0.229 nan 8.310 nan 0.000 0.466 74 P HA 0.256 nan 4.420 nan 0.000 0.267 74 P C -0.841 176.338 177.300 -0.202 0.000 1.205 74 P CA 0.093 63.122 63.100 -0.118 0.000 0.765 74 P CB 0.288 31.984 31.700 -0.006 0.000 0.828 75 Q N 1.465 121.107 119.800 -0.264 0.000 2.214 75 Q HA 0.281 4.621 4.340 -0.000 0.000 0.251 75 Q C 1.082 176.988 176.000 -0.158 0.000 0.936 75 Q CA -0.090 55.542 55.803 -0.284 0.000 0.894 75 Q CB 1.203 29.642 28.738 -0.498 0.000 1.252 75 Q HN 0.466 nan 8.270 nan 0.000 0.448 76 T N -2.789 111.694 114.554 -0.117 0.000 3.015 76 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 76 T C 0.404 175.068 174.700 -0.059 0.000 1.057 76 T CA 0.163 62.220 62.100 -0.072 0.000 1.066 76 T CB 0.587 69.423 68.868 -0.053 0.000 0.959 76 T HN 0.188 nan 8.240 nan 0.000 0.488 77 K N 1.335 121.694 120.400 -0.067 0.000 2.207 77 K HA 0.594 4.914 4.320 -0.000 0.000 0.255 77 K C -0.715 175.860 176.600 -0.042 0.000 0.941 77 K CA -0.676 55.588 56.287 -0.038 0.000 0.825 77 K CB 2.368 34.857 32.500 -0.018 0.000 1.119 77 K HN 0.176 nan 8.250 nan 0.000 0.430 78 L N 1.281 122.495 121.223 -0.015 0.000 2.418 78 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 78 L C 0.867 177.771 176.870 0.057 0.000 1.143 78 L CA -0.018 54.826 54.840 0.005 0.000 0.809 78 L CB 0.754 42.815 42.059 0.002 0.000 1.124 78 L HN 0.957 nan 8.230 nan 0.000 0.456 79 A N 1.043 123.928 122.820 0.109 0.000 2.783 79 A HA -0.163 4.157 4.320 -0.000 0.000 0.292 79 A C 0.463 178.245 177.584 0.331 0.000 1.495 79 A CA 0.519 52.669 52.037 0.189 0.000 0.787 79 A CB -1.813 17.225 19.000 0.064 0.000 1.017 79 A HN 0.699 nan 8.150 nan 0.000 0.516 80 E N 0.287 120.685 120.200 0.331 0.000 2.390 80 E HA 0.211 4.561 4.350 -0.000 0.000 0.261 80 E C 0.466 177.270 176.600 0.340 0.000 1.076 80 E CA -0.258 56.337 56.400 0.325 0.000 0.905 80 E CB 0.590 30.413 29.700 0.205 0.000 0.984 80 E HN 0.704 nan 8.360 nan 0.000 0.427 81 E N 1.911 122.139 120.200 0.047 0.000 2.313 81 E HA 0.101 4.451 4.350 -0.000 0.000 0.276 81 E C 0.532 176.932 176.600 -0.332 0.000 1.031 81 E CA -0.137 55.919 56.400 -0.574 0.000 0.857 81 E CB 0.603 29.800 29.700 -0.839 0.000 1.040 81 E HN 0.437 nan 8.360 nan 0.000 0.408 82 I N 3.996 124.275 120.570 -0.485 0.000 2.947 82 I HA 0.136 4.306 4.170 -0.000 0.000 0.263 82 I C 0.198 176.245 176.117 -0.116 0.000 1.130 82 I CA 0.154 61.300 61.300 -0.257 0.000 1.448 82 I CB 0.236 38.032 38.000 -0.340 0.000 1.222 82 I HN 0.451 nan 8.210 nan 0.000 0.453 83 F N 0.099 119.872 119.950 -0.294 0.000 2.741 83 F HA 0.824 5.351 4.527 -0.000 0.000 0.313 83 F C -1.502 174.163 175.800 -0.224 0.000 1.153 83 F CA -1.486 56.399 58.000 -0.192 0.000 0.931 83 F CB 1.110 40.059 39.000 -0.085 0.000 1.335 83 F HN -0.216 nan 8.300 nan 0.000 0.460 84 A N 2.295 125.270 122.820 0.258 0.000 2.491 84 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 84 A C -1.396 176.339 177.584 0.251 0.000 1.047 84 A CA -0.288 51.841 52.037 0.154 0.000 0.735 84 A CB 1.032 20.007 19.000 -0.042 0.000 1.281 84 A HN 1.606 nan 8.150 nan 0.000 0.398 85 I N -1.569 119.179 120.570 0.297 0.000 3.095 85 I HA 0.647 4.817 4.170 -0.000 0.000 0.310 85 I C -0.624 175.673 176.117 0.298 0.000 1.196 85 I CA -1.189 60.263 61.300 0.252 0.000 0.985 85 I CB 2.108 40.222 38.000 0.190 0.000 1.250 85 I HN 0.469 nan 8.210 nan 0.000 0.446 86 K N 1.514 122.071 120.400 0.261 0.000 2.154 86 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 86 K C 0.351 177.051 176.600 0.166 0.000 1.008 86 K CA -0.635 55.775 56.287 0.204 0.000 0.937 86 K CB 2.176 34.768 32.500 0.153 0.000 1.002 86 K HN 0.474 nan 8.250 nan 0.000 0.469 87 V N 1.399 121.405 119.914 0.154 0.000 3.406 87 V HA -0.093 4.027 4.120 -0.000 0.000 0.263 87 V C -0.053 176.172 176.094 0.218 0.000 1.172 87 V CA 0.845 63.277 62.300 0.219 0.000 1.140 87 V CB -0.334 31.647 31.823 0.264 0.000 0.784 87 V HN 0.739 nan 8.190 nan 0.000 0.467 88 D N 0.735 121.243 120.400 0.179 0.000 2.502 88 D HA -0.055 4.585 4.640 -0.000 0.000 0.249 88 D C 1.154 177.419 176.300 -0.058 0.000 1.188 88 D CA 0.150 54.242 54.000 0.152 0.000 0.890 88 D CB 1.451 42.356 40.800 0.174 0.000 1.140 88 D HN 0.113 nan 8.370 nan 0.000 0.505 89 I N 3.308 123.637 120.570 -0.401 0.000 2.300 89 I HA -0.292 3.877 4.170 -0.000 0.000 0.252 89 I C 1.776 177.736 176.117 -0.261 0.000 1.119 89 I CA 1.584 62.594 61.300 -0.483 0.000 1.384 89 I CB 0.073 37.508 38.000 -0.941 0.000 1.062 89 I HN 0.471 nan 8.210 nan 0.000 0.426 90 A N -0.919 121.789 122.820 -0.187 0.000 2.535 90 A HA 0.413 4.733 4.320 -0.000 0.000 0.273 90 A C 0.974 178.474 177.584 -0.141 0.000 1.267 90 A CA 0.291 52.250 52.037 -0.130 0.000 0.940 90 A CB -0.613 18.351 19.000 -0.060 0.000 1.101 90 A HN 0.407 nan 8.150 nan 0.000 0.521 91 S N -0.371 115.273 115.700 -0.094 0.000 2.693 91 S HA 0.475 4.945 4.470 -0.000 0.000 0.276 91 S C -0.197 174.309 174.600 -0.157 0.000 1.192 91 S CA -0.570 57.597 58.200 -0.054 0.000 0.994 91 S CB 0.379 63.620 63.200 0.068 0.000 1.012 91 S HN 0.439 nan 8.310 nan 0.000 0.550 92 H N 1.491 120.585 119.070 0.040 0.000 2.525 92 H HA 0.301 4.857 4.556 -0.000 0.000 0.339 92 H C -1.554 173.798 175.328 0.040 0.000 1.109 92 H CA -1.501 54.563 56.048 0.027 0.000 1.352 92 H CB 0.998 30.769 29.762 0.016 0.000 1.461 92 H HN 0.612 nan 8.280 nan 0.000 0.533 93 P HA 0.093 nan 4.420 nan 0.000 0.257 93 P C 1.006 178.305 177.300 -0.001 0.000 1.325 93 P CA 0.129 63.267 63.100 0.064 0.000 0.850 93 P CB 0.341 32.053 31.700 0.021 0.000 1.324 94 L N -0.440 120.772 121.223 -0.018 0.000 2.313 94 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 94 L C 2.604 179.409 176.870 -0.109 0.000 1.119 94 L CA 0.847 55.662 54.840 -0.042 0.000 0.809 94 L CB -0.814 41.236 42.059 -0.015 0.000 0.933 94 L HN -0.034 nan 8.230 nan 0.000 0.449 95 A N 0.717 123.415 122.820 -0.203 0.000 1.915 95 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 95 A C 2.303 179.815 177.584 -0.120 0.000 1.198 95 A CA 2.742 54.632 52.037 -0.245 0.000 0.647 95 A CB -1.116 17.552 19.000 -0.553 0.000 0.825 95 A HN 0.509 nan 8.150 nan 0.000 0.456 96 T N -1.899 112.616 114.554 -0.064 0.000 3.148 96 T HA 0.174 4.524 4.350 -0.000 0.000 0.253 96 T C 0.828 175.531 174.700 0.005 0.000 1.134 96 T CA 0.787 62.883 62.100 -0.007 0.000 1.051 96 T CB -1.251 67.637 68.868 0.033 0.000 0.959 96 T HN 0.677 nan 8.240 nan 0.000 0.525 97 T N 0.164 114.705 114.554 -0.021 0.000 2.813 97 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 97 T C 1.211 175.889 174.700 -0.037 0.000 1.036 97 T CA -0.810 61.273 62.100 -0.029 0.000 1.044 97 T CB 0.862 69.688 68.868 -0.070 0.000 0.993 97 T HN -0.016 nan 8.240 nan 0.000 0.535 98 L N 1.525 122.724 121.223 -0.040 0.000 2.043 98 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 98 L C 2.328 179.179 176.870 -0.032 0.000 1.075 98 L CA 1.528 56.353 54.840 -0.026 0.000 0.752 98 L CB -0.944 41.095 42.059 -0.033 0.000 0.891 98 L HN 0.879 nan 8.230 nan 0.000 0.432 99 I N -1.258 119.253 120.570 -0.099 0.000 2.394 99 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 99 I C 2.167 178.237 176.117 -0.077 0.000 1.136 99 I CA 1.273 62.492 61.300 -0.136 0.000 1.425 99 I CB -0.455 37.346 38.000 -0.332 0.000 1.079 99 I HN 0.366 nan 8.210 nan 0.000 0.425 100 G N 0.001 108.746 108.800 -0.093 0.000 2.408 100 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 100 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 100 G C 1.494 176.378 174.900 -0.027 0.000 1.150 100 G CA 0.292 45.342 45.100 -0.083 0.000 0.776 100 G HN 0.333 nan 8.290 nan 0.000 0.542 101 E N 0.427 120.628 120.200 0.001 0.000 2.072 101 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 101 E C 2.599 179.284 176.600 0.142 0.000 0.985 101 E CA 0.534 56.955 56.400 0.035 0.000 0.801 101 E CB -0.129 29.605 29.700 0.057 0.000 0.750 101 E HN 0.497 nan 8.360 nan 0.000 0.452 102 I N 1.102 121.793 120.570 0.202 0.000 2.315 102 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 102 I C 2.507 178.882 176.117 0.429 0.000 1.117 102 I CA 0.859 62.372 61.300 0.356 0.000 1.404 102 I CB -0.316 37.840 38.000 0.260 0.000 1.071 102 I HN -0.020 nan 8.210 nan 0.000 0.419 103 A N 0.045 123.033 122.820 0.280 0.000 1.972 103 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 103 A C 2.364 180.098 177.584 0.249 0.000 1.169 103 A CA 1.892 54.100 52.037 0.284 0.000 0.635 103 A CB -0.584 18.498 19.000 0.137 0.000 0.810 103 A HN 0.385 nan 8.150 nan 0.000 0.446 104 S N -1.699 114.069 115.700 0.113 0.000 2.555 104 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 104 S C 0.852 175.383 174.600 -0.115 0.000 0.978 104 S CA 0.496 58.682 58.200 -0.023 0.000 0.934 104 S CB -0.392 62.727 63.200 -0.136 0.000 0.766 104 S HN 0.669 nan 8.310 nan 0.000 0.533 105 Y N 0.020 120.354 120.300 0.057 0.000 2.468 105 Y HA 0.429 4.979 4.550 -0.000 0.000 0.268 105 Y C -0.079 175.526 175.900 -0.493 0.000 1.177 105 Y CA -0.651 57.342 58.100 -0.179 0.000 1.265 105 Y CB 0.074 38.403 38.460 -0.219 0.000 1.103 105 Y HN 0.106 nan 8.280 nan 0.000 0.522 106 F N -2.239 117.795 119.950 0.140 0.000 2.620 106 F HA 0.324 4.851 4.527 -0.000 0.000 0.320 106 F C 1.132 176.972 175.800 0.067 0.000 1.069 106 F CA -0.788 57.262 58.000 0.083 0.000 0.953 106 F CB 1.585 40.636 39.000 0.085 0.000 1.322 106 F HN -0.390 nan 8.300 nan 0.000 0.479 107 T N -2.042 112.614 114.554 0.170 0.000 3.039 107 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 107 T C -0.055 174.766 174.700 0.202 0.000 1.052 107 T CA 0.650 62.806 62.100 0.093 0.000 1.125 107 T CB -0.194 68.587 68.868 -0.146 0.000 0.908 107 T HN 0.440 nan 8.240 nan 0.000 0.473 108 H N -0.145 119.046 119.070 0.201 0.000 2.679 108 H HA 0.550 5.106 4.556 -0.000 0.000 0.367 108 H C -0.988 174.506 175.328 0.277 0.000 1.162 108 H CA -1.493 54.636 56.048 0.135 0.000 1.181 108 H CB 1.857 31.534 29.762 -0.143 0.000 1.693 108 H HN 0.312 nan 8.280 nan 0.000 0.538 109 W N 1.100 122.527 121.300 0.212 0.000 3.083 109 W HA 0.662 5.322 4.660 -0.000 0.000 0.333 109 W C -1.753 174.635 176.519 -0.218 0.000 1.217 109 W CA -1.012 56.307 57.345 -0.043 0.000 1.170 109 W CB 1.718 31.177 29.460 -0.000 0.000 1.437 109 W HN 0.636 nan 8.180 nan 0.000 0.557 110 T N 0.160 114.336 114.554 -0.631 0.000 2.802 110 T HA 0.651 5.001 4.350 -0.000 0.000 0.311 110 T C -0.281 173.811 174.700 -1.014 0.000 1.405 110 T CA 0.743 61.866 62.100 -1.629 0.000 1.016 110 T CB 0.957 68.741 68.868 -1.806 0.000 1.352 110 T HN 2.012 nan 8.240 nan 0.000 0.498 111 G N 1.397 109.494 108.800 -1.173 0.000 2.525 111 G HA2 0.157 4.117 3.960 -0.000 0.000 0.685 111 G HA3 0.157 4.117 3.960 -0.000 0.000 0.685 111 G C -0.762 174.311 174.900 0.289 0.000 1.290 111 G CA -0.217 44.731 45.100 -0.253 0.000 0.915 111 G HN 1.051 nan 8.290 nan 0.000 0.548 112 S N -0.586 115.279 115.700 0.276 0.000 2.578 112 S HA 0.772 5.242 4.470 -0.000 0.000 0.283 112 S C 0.314 175.057 174.600 0.238 0.000 1.195 112 S CA -0.607 57.763 58.200 0.285 0.000 1.050 112 S CB 1.333 64.636 63.200 0.172 0.000 1.012 112 S HN 0.657 nan 8.310 nan 0.000 0.511 113 L N 2.066 123.409 121.223 0.200 0.000 2.325 113 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 113 L C 0.203 177.073 176.870 -0.001 0.000 1.023 113 L CA -0.695 54.160 54.840 0.024 0.000 0.811 113 L CB 1.327 43.427 42.059 0.067 0.000 1.249 113 L HN 0.510 nan 8.230 nan 0.000 0.431 114 R N 2.102 122.486 120.500 -0.193 0.000 2.288 114 R HA 0.490 4.830 4.340 -0.000 0.000 0.326 114 R C -1.683 174.449 176.300 -0.281 0.000 0.959 114 R CA -0.405 55.623 56.100 -0.121 0.000 0.834 114 R CB 0.698 30.919 30.300 -0.131 0.000 1.157 114 R HN 0.344 nan 8.270 nan 0.000 0.470 115 F N 2.049 121.962 119.950 -0.062 0.000 2.427 115 F HA 0.404 4.931 4.527 -0.000 0.000 0.346 115 F C 0.145 175.771 175.800 -0.290 0.000 1.120 115 F CA -0.214 57.693 58.000 -0.155 0.000 1.033 115 F CB 2.259 41.270 39.000 0.018 0.000 1.126 115 F HN 0.381 nan 8.300 nan 0.000 0.462 116 S N 3.178 118.665 115.700 -0.355 0.000 2.568 116 S HA 0.776 5.246 4.470 -0.000 0.000 0.302 116 S C -1.300 172.930 174.600 -0.616 0.000 1.082 116 S CA -0.639 57.347 58.200 -0.356 0.000 1.009 116 S CB 1.294 64.314 63.200 -0.300 0.000 1.069 116 S HN 0.330 nan 8.310 nan 0.000 0.500 117 F N 1.446 121.404 119.950 0.013 0.000 2.557 117 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 117 F C -0.212 175.633 175.800 0.075 0.000 1.141 117 F CA -0.698 57.348 58.000 0.077 0.000 0.922 117 F CB 1.608 40.545 39.000 -0.104 0.000 1.194 117 F HN 0.345 nan 8.300 nan 0.000 0.443 118 M N 4.738 124.666 119.600 0.546 0.000 2.181 118 M HA 0.481 4.961 4.480 -0.000 0.000 0.323 118 M C -1.598 175.088 176.300 0.644 0.000 1.004 118 M CA -0.774 54.849 55.300 0.539 0.000 0.941 118 M CB 1.134 34.017 32.600 0.470 0.000 1.579 118 M HN 0.603 nan 8.290 nan 0.000 0.427 119 F N 5.169 125.473 119.950 0.590 0.000 2.427 119 F HA 0.320 4.847 4.527 -0.000 0.000 0.352 119 F C -0.205 175.742 175.800 0.245 0.000 1.100 119 F CA -0.167 58.069 58.000 0.393 0.000 1.191 119 F CB 0.814 39.951 39.000 0.229 0.000 1.128 119 F HN 0.682 nan 8.300 nan 0.000 0.533 120 C N 5.463 124.478 119.300 -0.475 0.000 2.863 120 C HA 0.427 4.887 4.460 -0.000 0.000 0.284 120 C C 1.227 175.912 174.990 -0.508 0.000 1.426 120 C CA -0.349 58.468 59.018 -0.335 0.000 1.782 120 C CB -1.203 26.466 27.740 -0.118 0.000 2.554 120 C HN 1.013 nan 8.230 nan 0.000 0.566 121 G N 1.221 109.348 108.800 -1.122 0.000 2.535 121 G HA2 0.447 4.407 3.960 -0.000 0.000 0.282 121 G HA3 0.447 4.407 3.960 -0.000 0.000 0.282 121 G C 0.392 175.210 174.900 -0.137 0.000 1.350 121 G CA 0.346 45.117 45.100 -0.548 0.000 1.039 121 G HN 0.450 nan 8.290 nan 0.000 0.509 122 T N -3.139 111.419 114.554 0.007 0.000 2.748 122 T HA 0.385 4.734 4.350 -0.000 0.000 0.304 122 T C 1.686 176.435 174.700 0.082 0.000 1.041 122 T CA 0.520 62.644 62.100 0.040 0.000 1.033 122 T CB 1.117 70.010 68.868 0.042 0.000 0.995 122 T HN 0.974 nan 8.240 nan 0.000 0.536 123 A N 1.175 124.032 122.820 0.062 0.000 2.121 123 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 123 A C 2.019 179.629 177.584 0.043 0.000 1.154 123 A CA 1.238 53.313 52.037 0.064 0.000 0.679 123 A CB -1.021 18.007 19.000 0.047 0.000 0.795 123 A HN 0.908 nan 8.150 nan 0.000 0.458 124 N N -1.012 117.706 118.700 0.030 0.000 2.280 124 N HA 0.060 4.800 4.740 -0.000 0.000 0.192 124 N C -0.512 174.981 175.510 -0.029 0.000 1.109 124 N CA 0.253 53.306 53.050 0.004 0.000 0.855 124 N CB 0.398 38.889 38.487 0.007 0.000 0.974 124 N HN 0.221 nan 8.380 nan 0.000 0.482 125 T N 0.457 114.998 114.554 -0.021 0.000 2.806 125 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 125 T C 0.463 175.030 174.700 -0.221 0.000 0.966 125 T CA -0.500 61.516 62.100 -0.139 0.000 1.060 125 T CB 1.241 70.066 68.868 -0.072 0.000 0.927 125 T HN 0.115 nan 8.240 nan 0.000 0.485 126 T N 1.033 115.386 114.554 -0.335 0.000 2.950 126 T HA 0.849 5.199 4.350 -0.000 0.000 0.288 126 T C -0.858 173.560 174.700 -0.470 0.000 1.035 126 T CA -0.972 60.916 62.100 -0.353 0.000 1.028 126 T CB 1.575 70.316 68.868 -0.212 0.000 1.109 126 T HN 0.501 nan 8.240 nan 0.000 0.514 127 L N -0.251 120.691 121.223 -0.469 0.000 2.789 127 L HA 0.579 4.918 4.340 -0.000 0.000 0.254 127 L C -1.999 174.626 176.870 -0.408 0.000 0.952 127 L CA -0.525 54.063 54.840 -0.420 0.000 0.942 127 L CB 1.714 43.404 42.059 -0.614 0.000 1.502 127 L HN 0.894 nan 8.230 nan 0.000 0.425 128 K N 3.182 123.444 120.400 -0.230 0.000 2.426 128 K HA 0.846 5.166 4.320 -0.000 0.000 0.254 128 K C -1.686 174.851 176.600 -0.104 0.000 0.936 128 K CA -0.773 55.410 56.287 -0.172 0.000 0.801 128 K CB 2.592 35.052 32.500 -0.067 0.000 1.139 128 K HN 0.401 nan 8.250 nan 0.000 0.424 129 V N 3.729 123.588 119.914 -0.091 0.000 2.876 129 V HA 0.458 4.578 4.120 -0.000 0.000 0.312 129 V C -1.117 175.030 176.094 0.089 0.000 1.085 129 V CA -1.017 61.264 62.300 -0.032 0.000 0.945 129 V CB 2.273 34.041 31.823 -0.093 0.000 1.017 129 V HN 0.635 nan 8.190 nan 0.000 0.428 130 L N 5.027 126.301 121.223 0.085 0.000 2.305 130 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 130 L C -1.285 175.654 176.870 0.115 0.000 1.013 130 L CA -0.338 54.580 54.840 0.130 0.000 0.819 130 L CB 1.097 43.215 42.059 0.097 0.000 1.227 130 L HN 0.553 nan 8.230 nan 0.000 0.417 131 L N 5.723 127.010 121.223 0.107 0.000 2.287 131 L HA 0.789 5.129 4.340 -0.000 0.000 0.287 131 L C -0.141 176.821 176.870 0.153 0.000 1.022 131 L CA -0.215 54.642 54.840 0.028 0.000 0.814 131 L CB 1.646 43.683 42.059 -0.037 0.000 1.217 131 L HN 0.716 nan 8.230 nan 0.000 0.420 132 A N 2.926 125.838 122.820 0.155 0.000 2.401 132 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 132 A C -1.874 175.853 177.584 0.238 0.000 1.075 132 A CA -0.445 51.723 52.037 0.217 0.000 0.746 132 A CB 1.393 20.498 19.000 0.175 0.000 1.277 132 A HN 0.557 nan 8.150 nan 0.000 0.425 133 Y N 1.317 121.692 120.300 0.124 0.000 2.328 133 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 133 Y C -0.438 175.530 175.900 0.113 0.000 0.966 133 Y CA -0.636 57.528 58.100 0.106 0.000 1.136 133 Y CB 1.689 40.208 38.460 0.098 0.000 1.170 133 Y HN 0.516 nan 8.280 nan 0.000 0.470 134 T N 9.680 123.995 114.554 -0.398 0.000 2.770 134 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 134 T C -2.645 171.632 174.700 -0.704 0.000 0.997 134 T CA -1.373 60.497 62.100 -0.384 0.000 0.949 134 T CB 0.996 69.865 68.868 0.001 0.000 0.941 134 T HN 0.456 nan 8.240 nan 0.000 0.457 135 P HA 0.158 nan 4.420 nan 0.000 0.270 135 P C -2.113 175.048 177.300 -0.232 0.000 1.223 135 P CA -1.121 61.684 63.100 -0.491 0.000 0.785 135 P CB -0.144 31.392 31.700 -0.272 0.000 0.923 136 P HA 0.030 nan 4.420 nan 0.000 0.274 136 P C 0.577 177.832 177.300 -0.075 0.000 1.264 136 P CA 0.419 63.450 63.100 -0.114 0.000 0.795 136 P CB 0.084 31.704 31.700 -0.133 0.000 1.064 137 G N -1.282 107.493 108.800 -0.041 0.000 2.157 137 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.239 137 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.239 137 G C -0.127 174.776 174.900 0.005 0.000 0.982 137 G CA 0.227 45.313 45.100 -0.023 0.000 0.650 137 G HN 0.686 nan 8.290 nan 0.000 0.527 138 I N -0.767 119.826 120.570 0.038 0.000 3.066 138 I HA 0.647 4.817 4.170 -0.000 0.000 0.307 138 I C 0.683 176.878 176.117 0.131 0.000 1.366 138 I CA -0.500 60.833 61.300 0.054 0.000 0.972 138 I CB 1.517 39.531 38.000 0.022 0.000 1.307 138 I HN 0.251 nan 8.210 nan 0.000 0.470 139 G N 2.612 111.464 108.800 0.087 0.000 2.616 139 G HA2 0.293 4.253 3.960 -0.000 0.000 0.268 139 G HA3 0.293 4.253 3.960 -0.000 0.000 0.268 139 G C -0.889 173.992 174.900 -0.031 0.000 1.213 139 G CA -0.655 44.487 45.100 0.069 0.000 0.926 139 G HN 0.794 nan 8.290 nan 0.000 0.523 140 K N 0.760 120.930 120.400 -0.383 0.000 2.382 140 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 140 K C -2.322 174.193 176.600 -0.142 0.000 1.009 140 K CA -1.029 54.951 56.287 -0.512 0.000 0.970 140 K CB 0.709 32.678 32.500 -0.885 0.000 0.934 140 K HN 0.193 nan 8.250 nan 0.000 0.479 141 P HA -0.035 nan 4.420 nan 0.000 0.265 141 P C -0.651 176.726 177.300 0.127 0.000 1.193 141 P CA -0.002 63.121 63.100 0.038 0.000 0.765 141 P CB 0.696 32.428 31.700 0.053 0.000 0.823 142 R N 0.911 121.444 120.500 0.055 0.000 2.280 142 R HA 0.125 4.465 4.340 -0.000 0.000 0.195 142 R C 0.875 177.251 176.300 0.127 0.000 0.935 142 R CA 0.298 56.463 56.100 0.107 0.000 1.033 142 R CB 0.091 30.409 30.300 0.030 0.000 0.964 142 R HN 0.659 nan 8.270 nan 0.000 0.489 143 S N -1.419 114.189 115.700 -0.152 0.000 2.638 143 S HA 0.299 4.769 4.470 -0.000 0.000 0.274 143 S C 0.254 174.075 174.600 -1.299 0.000 1.157 143 S CA -1.084 56.803 58.200 -0.523 0.000 0.826 143 S CB 2.470 65.504 63.200 -0.278 0.000 1.139 143 S HN 0.037 nan 8.310 nan 0.000 0.474 144 R N 0.855 120.488 120.500 -1.444 0.000 2.096 144 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 144 R C 2.123 177.956 176.300 -0.779 0.000 1.127 144 R CA 1.590 56.826 56.100 -1.441 0.000 0.968 144 R CB -0.366 29.492 30.300 -0.737 0.000 0.861 144 R HN 0.767 nan 8.270 nan 0.000 0.440 145 K N 0.581 120.681 120.400 -0.500 0.000 2.063 145 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 145 K C 1.822 178.241 176.600 -0.303 0.000 1.048 145 K CA 1.758 57.850 56.287 -0.326 0.000 0.928 145 K CB -0.025 32.343 32.500 -0.219 0.000 0.713 145 K HN 0.268 nan 8.250 nan 0.000 0.442 146 E N -0.437 119.570 120.200 -0.321 0.000 2.072 146 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 146 E C 1.837 178.302 176.600 -0.224 0.000 0.985 146 E CA 0.930 57.194 56.400 -0.226 0.000 0.801 146 E CB -0.036 29.553 29.700 -0.185 0.000 0.750 146 E HN 0.423 nan 8.360 nan 0.000 0.452 147 A N 1.063 123.683 122.820 -0.334 0.000 1.930 147 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 147 A C 2.125 179.570 177.584 -0.232 0.000 1.175 147 A CA 1.842 53.744 52.037 -0.226 0.000 0.627 147 A CB -0.522 18.322 19.000 -0.260 0.000 0.815 147 A HN 0.360 nan 8.150 nan 0.000 0.443 148 M N -0.918 118.456 119.600 -0.376 0.000 2.619 148 M HA 0.237 4.717 4.480 -0.000 0.000 0.251 148 M C 1.207 177.354 176.300 -0.255 0.000 1.106 148 M CA 1.279 56.267 55.300 -0.519 0.000 1.086 148 M CB -0.755 31.424 32.600 -0.702 0.000 1.465 148 M HN 0.153 nan 8.290 nan 0.000 0.506 149 L N 0.542 121.675 121.223 -0.150 0.000 2.456 149 L HA 0.114 4.454 4.340 -0.000 0.000 0.224 149 L C 1.608 178.481 176.870 0.005 0.000 1.148 149 L CA 0.289 55.095 54.840 -0.057 0.000 0.825 149 L CB -1.029 40.988 42.059 -0.070 0.000 0.937 149 L HN 0.595 nan 8.230 nan 0.000 0.450 150 G N -1.041 107.768 108.800 0.015 0.000 2.606 150 G HA2 0.258 4.218 3.960 -0.000 0.000 0.262 150 G HA3 0.258 4.218 3.960 -0.000 0.000 0.262 150 G C -0.461 174.550 174.900 0.186 0.000 1.394 150 G CA -0.345 44.782 45.100 0.045 0.000 1.044 150 G HN -0.088 nan 8.290 nan 0.000 0.553 151 T N 1.236 115.887 114.554 0.162 0.000 2.888 151 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 151 T C -0.082 174.788 174.700 0.285 0.000 1.001 151 T CA 0.420 62.646 62.100 0.211 0.000 1.147 151 T CB -0.044 69.000 68.868 0.292 0.000 0.931 151 T HN 0.724 nan 8.240 nan 0.000 0.541 152 H N -0.451 118.681 119.070 0.104 0.000 3.014 152 H HA 0.644 5.200 4.556 -0.000 0.000 0.337 152 H C -2.078 173.304 175.328 0.090 0.000 1.320 152 H CA -0.978 55.129 56.048 0.098 0.000 1.128 152 H CB 0.716 30.518 29.762 0.067 0.000 1.862 152 H HN 0.359 nan 8.280 nan 0.000 0.536 153 V N 1.617 121.638 119.914 0.178 0.000 2.638 153 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 153 V C -0.307 175.911 176.094 0.206 0.000 1.052 153 V CA -0.868 61.504 62.300 0.119 0.000 0.885 153 V CB 1.958 33.847 31.823 0.109 0.000 0.999 153 V HN 0.592 nan 8.190 nan 0.000 0.424 154 V N 4.316 124.346 119.914 0.193 0.000 2.348 154 V HA 0.304 4.424 4.120 -0.000 0.000 0.270 154 V C -0.637 175.603 176.094 0.242 0.000 1.037 154 V CA -0.456 61.967 62.300 0.205 0.000 0.872 154 V CB 1.201 33.121 31.823 0.163 0.000 1.002 154 V HN 0.871 nan 8.190 nan 0.000 0.464 155 W N 5.930 127.247 121.300 0.029 0.000 2.331 155 W HA 0.505 5.165 4.660 -0.000 0.000 0.306 155 W C -0.363 176.150 176.519 -0.010 0.000 1.162 155 W CA -1.413 55.944 57.345 0.020 0.000 1.232 155 W CB 1.031 30.503 29.460 0.020 0.000 1.235 155 W HN 0.621 nan 8.180 nan 0.000 0.479 156 D N 4.934 125.448 120.400 0.190 0.000 2.349 156 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 156 D C -0.952 175.245 176.300 -0.172 0.000 1.071 156 D CA -0.307 53.651 54.000 -0.070 0.000 0.832 156 D CB 1.376 42.185 40.800 0.015 0.000 1.086 156 D HN 0.064 nan 8.370 nan 0.000 0.504 157 V N 3.820 123.432 119.914 -0.504 0.000 2.572 157 V HA 0.673 4.792 4.120 -0.000 0.000 0.291 157 V C 1.232 177.219 176.094 -0.177 0.000 1.039 157 V CA 0.672 62.693 62.300 -0.465 0.000 1.055 157 V CB 0.700 31.981 31.823 -0.904 0.000 0.969 157 V HN 0.781 nan 8.190 nan 0.000 0.482 158 G N 2.507 111.303 108.800 -0.008 0.000 2.604 158 G HA2 0.297 4.257 3.960 -0.000 0.000 0.242 158 G HA3 0.297 4.257 3.960 -0.000 0.000 0.242 158 G C 0.341 175.290 174.900 0.081 0.000 1.208 158 G CA -0.583 44.530 45.100 0.022 0.000 0.912 158 G HN 0.468 nan 8.290 nan 0.000 0.502 159 L N 0.118 121.382 121.223 0.069 0.000 2.021 159 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 159 L C 1.444 178.374 176.870 0.100 0.000 1.074 159 L CA 1.399 56.283 54.840 0.074 0.000 0.760 159 L CB -0.273 41.818 42.059 0.054 0.000 0.889 159 L HN 0.412 nan 8.230 nan 0.000 0.433 160 Q N -0.576 119.293 119.800 0.116 0.000 2.314 160 Q HA 0.043 4.383 4.340 -0.000 0.000 0.257 160 Q C 1.226 177.356 176.000 0.217 0.000 0.975 160 Q CA -0.025 55.857 55.803 0.132 0.000 0.933 160 Q CB 1.346 30.149 28.738 0.107 0.000 1.195 160 Q HN 0.249 nan 8.270 nan 0.000 0.426 161 S N 1.065 116.900 115.700 0.224 0.000 2.453 161 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 161 S C 0.749 175.610 174.600 0.434 0.000 1.005 161 S CA 0.390 58.796 58.200 0.343 0.000 0.949 161 S CB 0.245 63.609 63.200 0.273 0.000 0.774 161 S HN 0.469 nan 8.310 nan 0.000 0.510 162 T N 1.485 116.175 114.554 0.226 0.000 2.855 162 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 162 T C -0.921 173.710 174.700 -0.116 0.000 1.007 162 T CA -0.576 61.559 62.100 0.059 0.000 1.009 162 T CB 1.958 70.795 68.868 -0.051 0.000 0.983 162 T HN 0.136 nan 8.240 nan 0.000 0.455 163 V N 1.530 121.194 119.914 -0.417 0.000 2.914 163 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 163 V C -1.029 174.930 176.094 -0.225 0.000 1.084 163 V CA -0.459 61.572 62.300 -0.448 0.000 0.963 163 V CB 2.569 33.780 31.823 -1.020 0.000 1.025 163 V HN 0.964 nan 8.190 nan 0.000 0.432 164 S N 4.519 120.159 115.700 -0.099 0.000 2.521 164 S HA 0.709 5.179 4.470 -0.000 0.000 0.295 164 S C -1.110 173.542 174.600 0.087 0.000 1.098 164 S CA -0.376 57.823 58.200 -0.002 0.000 0.999 164 S CB 1.517 64.692 63.200 -0.042 0.000 1.034 164 S HN 0.771 nan 8.310 nan 0.000 0.483 165 L N 4.115 125.463 121.223 0.208 0.000 2.333 165 L HA 0.727 5.067 4.340 -0.000 0.000 0.280 165 L C -1.223 175.787 176.870 0.233 0.000 1.004 165 L CA -0.423 54.556 54.840 0.231 0.000 0.820 165 L CB 1.342 43.600 42.059 0.331 0.000 1.247 165 L HN 0.430 nan 8.230 nan 0.000 0.416 166 V N 5.942 125.951 119.914 0.159 0.000 2.394 166 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 166 V C -0.159 176.003 176.094 0.113 0.000 1.031 166 V CA -0.634 61.749 62.300 0.139 0.000 0.881 166 V CB 1.683 33.558 31.823 0.085 0.000 0.982 166 V HN 0.548 nan 8.190 nan 0.000 0.451 167 V N 8.788 128.760 119.914 0.096 0.000 2.339 167 V HA 0.256 4.376 4.120 -0.000 0.000 0.261 167 V C -2.094 173.954 176.094 -0.077 0.000 1.058 167 V CA -1.652 60.540 62.300 -0.179 0.000 0.897 167 V CB 1.033 32.724 31.823 -0.220 0.000 1.052 167 V HN 0.768 nan 8.190 nan 0.000 0.480 168 P HA -0.029 nan 4.420 nan 0.000 0.272 168 P C -0.229 177.153 177.300 0.137 0.000 1.223 168 P CA -0.420 62.737 63.100 0.096 0.000 0.784 168 P CB 0.571 32.339 31.700 0.114 0.000 0.923 169 W N 5.245 126.542 121.300 -0.005 0.000 2.585 169 W HA 0.312 4.972 4.660 -0.000 0.000 0.337 169 W C -1.430 175.074 176.519 -0.025 0.000 1.226 169 W CA -0.071 57.247 57.345 -0.045 0.000 1.463 169 W CB -0.091 29.310 29.460 -0.099 0.000 1.458 169 W HN 0.265 nan 8.180 nan 0.000 0.458 170 I N 6.600 126.926 120.570 -0.406 0.000 2.495 170 I HA 0.112 4.282 4.170 -0.000 0.000 0.277 170 I C -0.096 175.657 176.117 -0.607 0.000 1.045 170 I CA -0.101 60.998 61.300 -0.336 0.000 1.135 170 I CB 1.320 39.289 38.000 -0.051 0.000 1.241 170 I HN 0.170 nan 8.210 nan 0.000 0.469 171 S N 3.168 118.407 115.700 -0.768 0.000 2.579 171 S HA 0.728 5.198 4.470 -0.000 0.000 0.272 171 S C 0.596 174.978 174.600 -0.363 0.000 1.141 171 S CA 0.104 57.873 58.200 -0.719 0.000 0.843 171 S CB 1.936 64.369 63.200 -1.278 0.000 1.122 171 S HN 0.582 nan 8.310 nan 0.000 0.468 172 A N 2.156 124.816 122.820 -0.268 0.000 1.874 172 A HA 0.251 4.571 4.320 -0.000 0.000 0.214 172 A C 1.104 178.667 177.584 -0.036 0.000 1.189 172 A CA 1.321 53.284 52.037 -0.124 0.000 0.615 172 A CB -1.072 17.864 19.000 -0.106 0.000 0.830 172 A HN 1.278 nan 8.150 nan 0.000 0.443 173 S N -1.191 114.499 115.700 -0.016 0.000 2.616 173 S HA 0.365 4.834 4.470 -0.000 0.000 0.277 173 S C 0.479 175.168 174.600 0.150 0.000 1.234 173 S CA 0.018 58.272 58.200 0.090 0.000 1.028 173 S CB 1.478 64.778 63.200 0.166 0.000 0.988 173 S HN 0.311 nan 8.310 nan 0.000 0.522 174 Q N 0.426 120.308 119.800 0.137 0.000 2.224 174 Q HA 0.090 4.430 4.340 -0.000 0.000 0.203 174 Q C -0.981 174.896 176.000 -0.207 0.000 0.970 174 Q CA 1.511 57.340 55.803 0.043 0.000 0.865 174 Q CB -0.228 28.490 28.738 -0.033 0.000 0.922 174 Q HN 0.794 nan 8.270 nan 0.000 0.445 175 Y N -1.217 119.081 120.300 -0.004 0.000 2.605 175 Y HA 0.603 5.153 4.550 -0.000 0.000 0.343 175 Y C -0.266 175.573 175.900 -0.102 0.000 1.036 175 Y CA -1.177 56.821 58.100 -0.170 0.000 1.065 175 Y CB 1.761 40.004 38.460 -0.362 0.000 1.288 175 Y HN -0.286 nan 8.280 nan 0.000 0.481 176 R N 0.311 120.799 120.500 -0.020 0.000 2.837 176 R HA 0.508 4.848 4.340 -0.000 0.000 0.271 176 R C -1.763 174.611 176.300 0.124 0.000 0.993 176 R CA -1.068 55.025 56.100 -0.011 0.000 0.931 176 R CB 1.742 31.976 30.300 -0.111 0.000 1.206 176 R HN 0.440 nan 8.270 nan 0.000 0.474 177 F N 0.560 120.725 119.950 0.358 0.000 2.443 177 F HA 0.037 4.564 4.527 -0.000 0.000 0.353 177 F C 1.965 178.094 175.800 0.548 0.000 1.101 177 F CA 0.244 58.511 58.000 0.445 0.000 1.226 177 F CB 1.375 40.572 39.000 0.330 0.000 1.140 177 F HN 0.643 nan 8.300 nan 0.000 0.557 178 T N -1.800 113.171 114.554 0.695 0.000 2.867 178 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 178 T C 1.099 175.994 174.700 0.326 0.000 1.057 178 T CA 0.877 63.260 62.100 0.472 0.000 1.136 178 T CB -0.417 68.640 68.868 0.316 0.000 0.874 178 T HN 0.516 nan 8.240 nan 0.000 0.466 179 T N 3.515 118.268 114.554 0.333 0.000 2.907 179 T HA 0.339 4.689 4.350 -0.000 0.000 0.298 179 T C -2.706 172.123 174.700 0.215 0.000 1.017 179 T CA -1.931 60.292 62.100 0.205 0.000 1.118 179 T CB 0.405 69.353 68.868 0.134 0.000 0.948 179 T HN 0.083 nan 8.240 nan 0.000 0.531 180 P HA 0.191 nan 4.420 nan 0.000 0.258 180 P C -1.128 176.252 177.300 0.133 0.000 1.187 180 P CA 0.269 63.462 63.100 0.155 0.000 0.767 180 P CB 0.151 31.925 31.700 0.123 0.000 0.770 181 D N 1.648 122.153 120.400 0.175 0.000 2.855 181 D HA 0.173 4.813 4.640 -0.000 0.000 0.241 181 D C 0.907 177.315 176.300 0.180 0.000 1.277 181 D CA -0.523 53.572 54.000 0.160 0.000 0.918 181 D CB 1.035 41.965 40.800 0.216 0.000 1.462 181 D HN 0.057 nan 8.370 nan 0.000 0.559 182 T N 1.990 116.631 114.554 0.145 0.000 2.624 182 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 182 T C 1.646 176.437 174.700 0.153 0.000 1.041 182 T CA 1.497 63.676 62.100 0.132 0.000 1.159 182 T CB -0.730 68.208 68.868 0.116 0.000 0.863 182 T HN 0.613 nan 8.240 nan 0.000 0.434 183 Y N 3.002 123.354 120.300 0.086 0.000 2.256 183 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 183 Y C 2.187 178.144 175.900 0.094 0.000 1.155 183 Y CA 1.341 59.493 58.100 0.085 0.000 1.203 183 Y CB -0.228 38.294 38.460 0.103 0.000 0.980 183 Y HN 0.317 nan 8.280 nan 0.000 0.530 184 S N -0.520 115.276 115.700 0.160 0.000 2.574 184 S HA 0.201 4.671 4.470 -0.000 0.000 0.242 184 S C 0.220 174.877 174.600 0.094 0.000 0.982 184 S CA -0.194 58.051 58.200 0.075 0.000 0.977 184 S CB -0.874 62.502 63.200 0.292 0.000 0.814 184 S HN 0.337 nan 8.310 nan 0.000 0.464 185 S N 1.171 116.904 115.700 0.056 0.000 2.516 185 S HA 0.574 5.044 4.470 -0.000 0.000 0.282 185 S C 1.048 175.645 174.600 -0.004 0.000 1.286 185 S CA -0.274 57.961 58.200 0.058 0.000 1.066 185 S CB 1.219 64.430 63.200 0.017 0.000 0.884 185 S HN 0.552 nan 8.310 nan 0.000 0.491 186 A N 3.151 126.023 122.820 0.086 0.000 2.208 186 A HA 0.572 4.892 4.320 -0.000 0.000 0.209 186 A C 1.379 179.018 177.584 0.092 0.000 1.161 186 A CA 0.470 52.569 52.037 0.103 0.000 0.782 186 A CB -1.078 18.130 19.000 0.346 0.000 0.816 186 A HN 2.072 nan 8.150 nan 0.000 0.477 187 G N -2.181 106.539 108.800 -0.133 0.000 2.396 187 G HA2 0.088 4.048 3.960 -0.000 0.000 0.254 187 G HA3 0.088 4.048 3.960 -0.000 0.000 0.254 187 G C -0.761 173.867 174.900 -0.454 0.000 1.248 187 G CA -0.414 44.494 45.100 -0.320 0.000 1.033 187 G HN 0.543 nan 8.290 nan 0.000 0.502 188 Y N -0.663 119.730 120.300 0.155 0.000 2.605 188 Y HA 0.749 5.299 4.550 -0.000 0.000 0.343 188 Y C 0.628 176.646 175.900 0.197 0.000 1.036 188 Y CA -0.779 57.416 58.100 0.158 0.000 1.065 188 Y CB 1.979 40.494 38.460 0.092 0.000 1.288 188 Y HN 0.802 nan 8.280 nan 0.000 0.481 189 I N 0.098 120.862 120.570 0.322 0.000 2.447 189 I HA 0.813 4.983 4.170 -0.000 0.000 0.287 189 I C -0.860 175.331 176.117 0.123 0.000 1.023 189 I CA -0.653 60.765 61.300 0.197 0.000 1.083 189 I CB 1.942 39.952 38.000 0.016 0.000 1.245 189 I HN 0.642 nan 8.210 nan 0.000 0.434 190 T N 2.120 116.679 114.554 0.007 0.000 2.924 190 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 190 T C -0.774 173.596 174.700 -0.550 0.000 1.045 190 T CA -0.795 61.139 62.100 -0.276 0.000 1.015 190 T CB 1.800 70.643 68.868 -0.042 0.000 1.103 190 T HN 0.815 nan 8.240 nan 0.000 0.496 191 C N 2.487 121.121 119.300 -1.111 0.000 2.441 191 C HA 0.887 5.347 4.460 -0.000 0.000 0.318 191 C C -1.799 172.619 174.990 -0.953 0.000 1.222 191 C CA -0.660 57.780 59.018 -0.964 0.000 1.474 191 C CB -0.365 26.509 27.740 -1.442 0.000 2.125 191 C HN 0.914 nan 8.230 nan 0.000 0.479 192 W N 3.000 124.113 121.300 -0.312 0.000 2.962 192 W HA 0.518 5.178 4.660 -0.000 0.000 0.341 192 W C -1.054 175.348 176.519 -0.196 0.000 1.155 192 W CA -0.697 56.529 57.345 -0.198 0.000 1.165 192 W CB 0.494 29.884 29.460 -0.115 0.000 1.435 192 W HN 0.543 nan 8.180 nan 0.000 0.546 193 Y N 1.966 122.366 120.300 0.166 0.000 2.402 193 Y HA 0.050 4.600 4.550 -0.000 0.000 0.333 193 Y C 1.563 177.514 175.900 0.085 0.000 1.076 193 Y CA 0.359 58.512 58.100 0.089 0.000 1.299 193 Y CB 1.038 39.540 38.460 0.070 0.000 1.197 193 Y HN 0.483 nan 8.280 nan 0.000 0.517 194 Q N 1.886 121.786 119.800 0.165 0.000 2.107 194 Q HA -0.038 4.302 4.340 -0.000 0.000 0.195 194 Q C 1.316 177.370 176.000 0.089 0.000 0.964 194 Q CA 1.953 57.815 55.803 0.099 0.000 0.833 194 Q CB 0.181 28.955 28.738 0.060 0.000 0.910 194 Q HN 0.858 nan 8.270 nan 0.000 0.465 195 T N -2.362 112.249 114.554 0.095 0.000 2.709 195 T HA 0.401 4.751 4.350 -0.000 0.000 0.174 195 T C 0.040 174.800 174.700 0.100 0.000 0.774 195 T CA 0.010 62.149 62.100 0.066 0.000 1.309 195 T CB -0.178 68.703 68.868 0.022 0.000 2.586 195 T HN 0.212 nan 8.240 nan 0.000 0.401 196 N N -0.840 117.919 118.700 0.098 0.000 3.127 196 N HA 0.373 5.113 4.740 -0.000 0.000 0.239 196 N C -2.350 173.255 175.510 0.159 0.000 1.407 196 N CA -0.963 52.154 53.050 0.110 0.000 0.891 196 N CB 1.294 39.792 38.487 0.018 0.000 1.447 196 N HN 0.443 nan 8.380 nan 0.000 0.507 197 F N 2.331 122.304 119.950 0.039 0.000 2.444 197 F HA 0.581 5.107 4.527 -0.000 0.000 0.360 197 F C -0.859 174.945 175.800 0.007 0.000 1.106 197 F CA -0.110 57.920 58.000 0.051 0.000 1.170 197 F CB 0.197 39.280 39.000 0.138 0.000 1.113 197 F HN 0.136 nan 8.300 nan 0.000 0.521 198 V N 7.192 127.047 119.914 -0.099 0.000 2.656 198 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 198 V C -0.641 175.372 176.094 -0.134 0.000 1.051 198 V CA -0.744 61.539 62.300 -0.028 0.000 0.893 198 V CB 1.641 33.441 31.823 -0.038 0.000 0.999 198 V HN 0.751 nan 8.190 nan 0.000 0.426 199 V N 2.507 122.421 119.914 0.001 0.000 3.078 199 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 199 V C -2.796 173.315 176.094 0.027 0.000 1.138 199 V CA -2.104 60.197 62.300 0.001 0.000 1.007 199 V CB 1.683 33.562 31.823 0.094 0.000 1.045 199 V HN 0.717 nan 8.190 nan 0.000 0.432 200 P HA 0.536 nan 4.420 nan 0.000 0.282 200 P C -2.799 174.521 177.300 0.034 0.000 1.287 200 P CA -1.636 61.475 63.100 0.020 0.000 0.792 200 P CB -0.165 31.543 31.700 0.013 0.000 1.163 201 P HA 0.023 nan 4.420 nan 0.000 0.272 201 P C -0.332 176.987 177.300 0.032 0.000 1.240 201 P CA 0.093 63.212 63.100 0.031 0.000 0.791 201 P CB 0.154 31.868 31.700 0.023 0.000 0.978 202 N N -1.961 116.759 118.700 0.034 0.000 2.747 202 N HA -0.097 4.643 4.740 -0.000 0.000 0.249 202 N C -0.729 174.805 175.510 0.040 0.000 1.107 202 N CA 1.129 54.199 53.050 0.033 0.000 0.707 202 N CB -1.950 36.552 38.487 0.025 0.000 1.054 202 N HN 0.472 nan 8.380 nan 0.000 0.555 203 T N 0.987 115.574 114.554 0.055 0.000 2.876 203 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 203 T C -2.411 172.347 174.700 0.097 0.000 1.014 203 T CA -1.040 61.102 62.100 0.069 0.000 0.986 203 T CB 2.817 71.727 68.868 0.069 0.000 1.021 203 T HN -0.135 nan 8.240 nan 0.000 0.458 204 P HA 0.109 nan 4.420 nan 0.000 0.264 204 P C 0.274 177.691 177.300 0.194 0.000 1.183 204 P CA -0.084 63.084 63.100 0.115 0.000 0.763 204 P CB 0.528 32.287 31.700 0.099 0.000 0.807 205 N N 0.548 119.327 118.700 0.131 0.000 2.370 205 N HA 0.015 4.755 4.740 -0.000 0.000 0.198 205 N C 0.369 175.820 175.510 -0.098 0.000 1.156 205 N CA 0.459 53.572 53.050 0.105 0.000 0.839 205 N CB 0.177 38.681 38.487 0.029 0.000 0.989 205 N HN 0.585 nan 8.380 nan 0.000 0.468 206 T N -3.088 111.467 114.554 0.002 0.000 2.883 206 T HA 0.835 5.185 4.350 -0.000 0.000 0.301 206 T C -1.059 173.734 174.700 0.154 0.000 1.158 206 T CA -0.909 61.121 62.100 -0.115 0.000 1.007 206 T CB 2.660 71.482 68.868 -0.078 0.000 1.186 206 T HN -0.007 nan 8.240 nan 0.000 0.499 207 A N 1.056 123.992 122.820 0.193 0.000 2.606 207 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 207 A C -1.158 176.482 177.584 0.094 0.000 1.082 207 A CA -0.919 51.219 52.037 0.168 0.000 0.685 207 A CB 1.504 20.655 19.000 0.251 0.000 1.284 207 A HN 0.760 nan 8.150 nan 0.000 0.408 208 E N 0.308 120.496 120.200 -0.019 0.000 2.232 208 E HA 0.641 4.991 4.350 -0.000 0.000 0.265 208 E C -0.665 175.960 176.600 0.042 0.000 1.001 208 E CA -0.515 55.903 56.400 0.030 0.000 0.870 208 E CB 1.867 31.577 29.700 0.017 0.000 1.175 208 E HN 0.731 nan 8.360 nan 0.000 0.407 209 M N 1.542 121.236 119.600 0.157 0.000 2.378 209 M HA 0.383 4.863 4.480 -0.000 0.000 0.289 209 M C -1.956 174.474 176.300 0.218 0.000 1.136 209 M CA -0.527 54.947 55.300 0.289 0.000 0.917 209 M CB 1.352 34.227 32.600 0.457 0.000 1.669 209 M HN 0.367 nan 8.290 nan 0.000 0.461 210 L N 3.648 124.996 121.223 0.207 0.000 2.334 210 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 210 L C -1.134 175.713 176.870 -0.037 0.000 1.036 210 L CA -0.825 54.008 54.840 -0.011 0.000 0.807 210 L CB 1.949 43.916 42.059 -0.153 0.000 1.231 210 L HN 0.795 nan 8.230 nan 0.000 0.438 211 C N 2.127 121.264 119.300 -0.270 0.000 2.408 211 C HA 0.709 5.169 4.460 -0.000 0.000 0.321 211 C C -0.353 174.332 174.990 -0.508 0.000 1.245 211 C CA -0.898 57.949 59.018 -0.285 0.000 1.523 211 C CB 0.481 28.160 27.740 -0.101 0.000 2.178 211 C HN 0.428 nan 8.230 nan 0.000 0.488 212 F N 1.460 121.207 119.950 -0.338 0.000 2.598 212 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 212 F C 0.108 175.688 175.800 -0.367 0.000 1.057 212 F CA -1.096 56.737 58.000 -0.279 0.000 0.957 212 F CB 1.285 40.133 39.000 -0.254 0.000 1.278 212 F HN 0.367 nan 8.300 nan 0.000 0.484 213 V N 1.050 120.860 119.914 -0.172 0.000 2.932 213 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 213 V C -1.315 174.554 176.094 -0.375 0.000 1.147 213 V CA -0.218 61.798 62.300 -0.473 0.000 0.951 213 V CB 2.084 33.521 31.823 -0.644 0.000 1.031 213 V HN 1.048 nan 8.190 nan 0.000 0.426 214 S N 3.568 119.000 115.700 -0.447 0.000 2.643 214 S HA 0.849 5.319 4.470 -0.000 0.000 0.270 214 S C -0.329 174.006 174.600 -0.443 0.000 1.166 214 S CA -0.275 57.697 58.200 -0.379 0.000 0.815 214 S CB 1.315 64.362 63.200 -0.255 0.000 1.139 214 S HN 1.659 nan 8.310 nan 0.000 0.472 215 G N -0.438 108.087 108.800 -0.458 0.000 2.389 215 G HA2 0.537 4.497 3.960 -0.000 0.000 0.317 215 G HA3 0.537 4.497 3.960 -0.000 0.000 0.317 215 G C -0.007 174.802 174.900 -0.151 0.000 1.137 215 G CA -0.633 44.201 45.100 -0.443 0.000 0.870 215 G HN 0.938 nan 8.290 nan 0.000 0.496 216 C N 0.642 119.922 119.300 -0.033 0.000 2.560 216 C HA 0.230 4.690 4.460 -0.000 0.000 0.334 216 C C 2.408 177.423 174.990 0.042 0.000 1.404 216 C CA -0.427 58.596 59.018 0.008 0.000 2.410 216 C CB 1.278 29.039 27.740 0.035 0.000 2.268 216 C HN 0.941 nan 8.230 nan 0.000 0.673 217 K N 0.794 121.207 120.400 0.020 0.000 2.362 217 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 217 K C 0.423 177.031 176.600 0.013 0.000 1.045 217 K CA 2.322 58.617 56.287 0.014 0.000 0.936 217 K CB -0.339 32.161 32.500 -0.000 0.000 0.747 217 K HN 0.810 nan 8.250 nan 0.000 0.467 218 D N -0.215 120.198 120.400 0.021 0.000 2.440 218 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 218 D C -0.195 176.079 176.300 -0.045 0.000 1.150 218 D CA -0.702 53.276 54.000 -0.037 0.000 0.832 218 D CB -0.433 40.325 40.800 -0.069 0.000 0.992 218 D HN 0.179 nan 8.370 nan 0.000 0.502 219 F N 1.471 121.365 119.950 -0.094 0.000 2.484 219 F HA 0.367 4.894 4.527 -0.000 0.000 0.360 219 F C -0.399 175.341 175.800 -0.100 0.000 1.101 219 F CA -0.682 57.273 58.000 -0.076 0.000 1.251 219 F CB 0.895 39.877 39.000 -0.030 0.000 1.132 219 F HN 0.116 nan 8.300 nan 0.000 0.570 220 C N 7.739 126.530 119.300 -0.849 0.000 3.090 220 C HA 0.674 5.134 4.460 -0.000 0.000 0.347 220 C C -1.365 173.244 174.990 -0.635 0.000 1.147 220 C CA -0.997 57.675 59.018 -0.577 0.000 1.305 220 C CB 0.313 27.861 27.740 -0.319 0.000 1.692 220 C HN 0.880 nan 8.230 nan 0.000 0.506 221 L N 4.420 125.329 121.223 -0.524 0.000 2.333 221 L HA 0.796 5.136 4.340 -0.000 0.000 0.269 221 L C -0.076 176.557 176.870 -0.395 0.000 1.010 221 L CA -0.592 53.956 54.840 -0.488 0.000 0.818 221 L CB 1.810 43.373 42.059 -0.827 0.000 1.306 221 L HN 0.746 nan 8.230 nan 0.000 0.430 222 R N 2.543 122.978 120.500 -0.108 0.000 2.707 222 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 222 R C -1.079 175.322 176.300 0.168 0.000 1.011 222 R CA -0.799 55.315 56.100 0.023 0.000 0.893 222 R CB 1.848 32.076 30.300 -0.120 0.000 1.233 222 R HN 0.695 nan 8.270 nan 0.000 0.464 223 M N 2.592 122.271 119.600 0.131 0.000 3.958 223 M HA -0.164 4.316 4.480 -0.000 0.000 0.158 223 M C -1.197 175.128 176.300 0.041 0.000 1.517 223 M CA 0.651 55.956 55.300 0.010 0.000 1.070 223 M CB -0.503 31.946 32.600 -0.252 0.000 1.339 223 M HN 0.782 nan 8.290 nan 0.000 0.286 224 A N 5.105 127.903 122.820 -0.035 0.000 2.540 224 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 224 A C 0.340 177.799 177.584 -0.208 0.000 1.061 224 A CA 0.952 52.768 52.037 -0.368 0.000 0.758 224 A CB 0.306 19.105 19.000 -0.334 0.000 0.991 224 A HN 0.864 nan 8.150 nan 0.000 0.502 225 R N 1.363 121.737 120.500 -0.210 0.000 2.781 225 R HA 0.530 4.870 4.340 -0.000 0.000 0.269 225 R C -1.673 174.609 176.300 -0.030 0.000 1.025 225 R CA -0.977 55.072 56.100 -0.085 0.000 0.914 225 R CB 0.982 31.253 30.300 -0.048 0.000 1.236 225 R HN 0.475 nan 8.270 nan 0.000 0.465 226 D N 1.032 121.425 120.400 -0.010 0.000 2.345 226 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 226 D C -0.389 175.855 176.300 -0.094 0.000 1.108 226 D CA 0.260 54.269 54.000 0.015 0.000 0.894 226 D CB 1.884 42.697 40.800 0.020 0.000 1.203 226 D HN 0.427 nan 8.370 nan 0.000 0.430 227 T N 0.338 114.739 114.554 -0.255 0.000 2.899 227 T HA 0.033 4.383 4.350 -0.000 0.000 0.295 227 T C 0.770 175.375 174.700 -0.158 0.000 1.033 227 T CA -0.587 61.287 62.100 -0.378 0.000 1.084 227 T CB 0.534 68.929 68.868 -0.789 0.000 0.979 227 T HN 0.378 nan 8.240 nan 0.000 0.532 228 D N 3.526 123.856 120.400 -0.116 0.000 2.395 228 D HA 0.034 4.674 4.640 -0.000 0.000 0.213 228 D C 1.379 177.664 176.300 -0.026 0.000 1.110 228 D CA 0.020 53.992 54.000 -0.047 0.000 0.835 228 D CB -0.031 40.757 40.800 -0.020 0.000 0.965 228 D HN 0.476 nan 8.370 nan 0.000 0.505 229 L N -0.215 120.981 121.223 -0.046 0.000 2.628 229 L HA 0.196 4.536 4.340 -0.000 0.000 0.229 229 L C 0.409 177.326 176.870 0.078 0.000 1.137 229 L CA 0.145 54.988 54.840 0.005 0.000 0.909 229 L CB -0.247 41.797 42.059 -0.026 0.000 1.137 229 L HN 0.184 nan 8.230 nan 0.000 0.470 230 H N 1.109 120.150 119.070 -0.047 0.000 3.038 230 H HA 0.378 4.934 4.556 -0.000 0.000 0.362 230 H C -1.459 173.860 175.328 -0.014 0.000 1.167 230 H CA -0.600 55.437 56.048 -0.019 0.000 1.197 230 H CB 2.320 32.078 29.762 -0.007 0.000 1.840 230 H HN 0.073 nan 8.280 nan 0.000 0.540 231 K N 2.681 122.794 120.400 -0.478 0.000 2.439 231 K HA 0.427 4.747 4.320 -0.000 0.000 0.260 231 K C -1.273 175.159 176.600 -0.281 0.000 1.032 231 K CA -1.116 55.025 56.287 -0.244 0.000 0.882 231 K CB 2.688 35.099 32.500 -0.149 0.000 1.420 231 K HN 0.420 nan 8.250 nan 0.000 0.455 232 Q N 1.060 120.797 119.800 -0.106 0.000 2.303 232 Q HA 0.191 4.531 4.340 -0.000 0.000 0.267 232 Q C -0.745 175.230 176.000 -0.042 0.000 1.011 232 Q CA -0.465 55.304 55.803 -0.056 0.000 0.740 232 Q CB 1.684 30.427 28.738 0.009 0.000 1.250 232 Q HN 0.873 nan 8.270 nan 0.000 0.458 233 T N -0.129 114.398 114.554 -0.045 0.000 3.069 233 T HA 0.522 4.872 4.350 -0.000 0.000 0.252 233 T C 0.508 175.197 174.700 -0.018 0.000 1.053 233 T CA 0.278 62.359 62.100 -0.032 0.000 0.964 233 T CB 0.633 69.478 68.868 -0.037 0.000 1.005 233 T HN 0.536 nan 8.240 nan 0.000 0.532 234 G N 1.658 110.451 108.800 -0.012 0.000 2.550 234 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 234 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 234 G C -3.252 171.650 174.900 0.003 0.000 1.402 234 G CA -1.177 43.921 45.100 -0.004 0.000 0.784 234 G HN 0.054 nan 8.290 nan 0.000 0.482 235 P HA 0.402 nan 4.420 nan 0.000 0.275 235 P C -0.573 176.734 177.300 0.012 0.000 1.227 235 P CA -0.121 62.984 63.100 0.009 0.000 0.781 235 P CB 1.441 33.145 31.700 0.007 0.000 0.906 236 I N 2.759 123.339 120.570 0.016 0.000 2.297 236 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 236 I C 1.256 177.382 176.117 0.014 0.000 1.033 236 I CA -0.187 61.124 61.300 0.019 0.000 1.253 236 I CB 1.087 39.104 38.000 0.028 0.000 1.396 236 I HN 0.394 nan 8.210 nan 0.000 0.476 237 T N 1.907 116.468 114.554 0.012 0.000 2.948 237 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 237 T C -0.201 174.504 174.700 0.008 0.000 1.019 237 T CA -0.726 61.379 62.100 0.009 0.000 1.013 237 T CB 1.926 70.799 68.868 0.007 0.000 1.117 237 T HN 0.560 nan 8.240 nan 0.000 0.533 238 Q N 0.000 119.804 119.800 0.006 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 0.005 0.000 1.022 238 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481