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 1qju_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVYVTPGS GQFMTTDDMQ SPCALPWYHP TKEIFIPGEV KNLIEMCQVD DATA SEQUENCE TLIPINSTQS NIGNVSMYTV TLSPQTKLAE EIFAIKVDIA SHPLATTLIG DATA SEQUENCE EIASYFTHWT GSLRFSFMFC GTANTTLKVL LAYTPPGIGK PRSRKEAMLG DATA SEQUENCE THVVWDVGLQ STVSLVVPWI SASQYRFTTP DTYSSAGYIT CWYQTNFVVP DATA SEQUENCE PNTPNTAEML CFVSGCKDFC LRMARDTDLH KQTGPITQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.418 123.647 121.223 0.011 0.000 2.418 2 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 2 L C -1.413 175.469 176.870 0.019 0.000 1.135 2 L CA -1.246 53.602 54.840 0.014 0.000 0.870 2 L CB 0.081 42.148 42.059 0.013 0.000 1.154 2 L HN 0.345 nan 8.230 nan 0.000 0.462 3 P HA 0.169 nan 4.420 nan 0.000 0.267 3 P C -0.961 176.367 177.300 0.046 0.000 1.209 3 P CA -0.125 62.994 63.100 0.033 0.000 0.763 3 P CB 0.856 32.576 31.700 0.033 0.000 0.816 4 V N 1.390 121.337 119.914 0.055 0.000 2.960 4 V HA 0.583 4.702 4.120 -0.000 0.000 0.315 4 V C -1.263 174.908 176.094 0.128 0.000 1.087 4 V CA -1.176 61.172 62.300 0.079 0.000 0.982 4 V CB 2.220 34.072 31.823 0.049 0.000 1.039 4 V HN 0.478 nan 8.190 nan 0.000 0.437 5 Y N 1.778 122.079 120.300 0.001 0.000 2.376 5 Y HA 0.691 5.241 4.550 -0.000 0.000 0.326 5 Y C -0.393 175.508 175.900 0.002 0.000 0.970 5 Y CA -0.850 57.251 58.100 0.002 0.000 1.248 5 Y CB 1.574 40.035 38.460 0.002 0.000 1.117 5 Y HN 0.667 nan 8.280 nan 0.000 0.476 6 V N 6.283 126.056 119.914 -0.235 0.000 2.479 6 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 6 V C 0.571 176.531 176.094 -0.223 0.000 1.031 6 V CA 0.328 62.528 62.300 -0.166 0.000 1.038 6 V CB 0.386 32.115 31.823 -0.156 0.000 0.981 6 V HN 0.875 nan 8.190 nan 0.000 0.478 7 T N 4.540 119.087 114.554 -0.012 0.000 2.922 7 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 7 T C -2.469 172.240 174.700 0.016 0.000 1.005 7 T CA -2.052 60.087 62.100 0.066 0.000 1.061 7 T CB 1.391 70.342 68.868 0.138 0.000 1.007 7 T HN 0.429 nan 8.240 nan 0.000 0.502 8 P HA 0.347 nan 4.420 nan 0.000 0.267 8 P C 1.138 178.450 177.300 0.020 0.000 1.200 8 P CA 1.018 64.127 63.100 0.017 0.000 0.772 8 P CB 0.254 31.972 31.700 0.030 0.000 0.855 9 G N 0.933 109.740 108.800 0.012 0.000 2.259 9 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 9 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 9 G C 0.424 175.335 174.900 0.018 0.000 1.001 9 G CA -0.090 45.020 45.100 0.017 0.000 0.627 9 G HN 0.593 nan 8.290 nan 0.000 0.501 10 S N 0.695 116.402 115.700 0.011 0.000 2.558 10 S HA 0.405 4.875 4.470 -0.000 0.000 0.288 10 S C 1.724 176.332 174.600 0.013 0.000 1.318 10 S CA 1.503 59.709 58.200 0.009 0.000 1.056 10 S CB 0.892 64.088 63.200 -0.007 0.000 0.853 10 S HN 2.157 nan 8.310 nan 0.000 0.505 11 G N 1.547 110.358 108.800 0.019 0.000 2.220 11 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.269 11 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.269 11 G C 0.147 175.076 174.900 0.049 0.000 0.977 11 G CA 0.786 45.900 45.100 0.024 0.000 0.634 11 G HN 0.902 nan 8.290 nan 0.000 0.539 12 Q N -0.687 119.148 119.800 0.058 0.000 2.317 12 Q HA 0.649 4.989 4.340 -0.000 0.000 0.229 12 Q C -0.531 175.567 176.000 0.164 0.000 0.984 12 Q CA -0.744 55.109 55.803 0.083 0.000 0.911 12 Q CB 1.082 29.848 28.738 0.046 0.000 1.217 12 Q HN 0.668 nan 8.270 nan 0.000 0.501 13 F N 2.113 122.058 119.950 -0.007 0.000 2.445 13 F HA 0.474 5.001 4.527 -0.000 0.000 0.348 13 F C -1.507 174.289 175.800 -0.007 0.000 1.125 13 F CA -1.730 56.265 58.000 -0.008 0.000 0.983 13 F CB 1.597 40.591 39.000 -0.009 0.000 1.198 13 F HN 0.711 nan 8.300 nan 0.000 0.436 14 M N 6.211 125.735 119.600 -0.126 0.000 2.167 14 M HA 0.216 4.696 4.480 -0.000 0.000 0.333 14 M C 0.770 176.839 176.300 -0.386 0.000 1.030 14 M CA -0.213 54.906 55.300 -0.302 0.000 0.963 14 M CB 1.685 34.224 32.600 -0.100 0.000 1.589 14 M HN 0.789 nan 8.290 nan 0.000 0.431 15 T N -1.010 113.197 114.554 -0.578 0.000 2.996 15 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 15 T C 1.013 175.668 174.700 -0.075 0.000 1.126 15 T CA 1.706 63.610 62.100 -0.326 0.000 1.103 15 T CB -0.939 67.766 68.868 -0.271 0.000 0.870 15 T HN 0.812 nan 8.240 nan 0.000 0.528 16 T N -0.325 114.184 114.554 -0.076 0.000 3.129 16 T HA 0.211 4.561 4.350 -0.000 0.000 0.267 16 T C 0.167 174.867 174.700 0.001 0.000 1.018 16 T CA -0.475 61.608 62.100 -0.027 0.000 0.903 16 T CB -0.184 68.659 68.868 -0.041 0.000 1.067 16 T HN 0.589 nan 8.240 nan 0.000 0.549 17 D N 1.116 121.531 120.400 0.025 0.000 2.363 17 D HA 0.250 4.890 4.640 -0.000 0.000 0.240 17 D C -0.518 175.809 176.300 0.045 0.000 1.236 17 D CA -0.296 53.729 54.000 0.042 0.000 0.927 17 D CB 0.539 41.384 40.800 0.074 0.000 1.150 17 D HN 0.125 nan 8.370 nan 0.000 0.458 18 D N 0.203 120.624 120.400 0.035 0.000 2.405 18 D HA 0.196 4.836 4.640 -0.000 0.000 0.264 18 D C -0.871 175.443 176.300 0.023 0.000 1.240 18 D CA -0.549 53.467 54.000 0.027 0.000 0.893 18 D CB 0.093 40.903 40.800 0.017 0.000 1.198 18 D HN 0.253 nan 8.370 nan 0.000 0.514 19 M N 0.267 119.882 119.600 0.025 0.000 2.852 19 M HA 0.474 4.954 4.480 -0.000 0.000 0.301 19 M C 0.204 176.507 176.300 0.005 0.000 1.229 19 M CA -0.765 54.544 55.300 0.016 0.000 0.832 19 M CB 1.093 33.705 32.600 0.020 0.000 1.726 19 M HN 0.094 nan 8.290 nan 0.000 0.497 20 Q N 0.548 120.346 119.800 -0.002 0.000 2.248 20 Q HA 0.743 5.083 4.340 -0.000 0.000 0.263 20 Q C -0.837 175.151 176.000 -0.019 0.000 1.007 20 Q CA -0.685 55.111 55.803 -0.011 0.000 0.877 20 Q CB 2.229 30.959 28.738 -0.013 0.000 1.315 20 Q HN 0.815 nan 8.270 nan 0.000 0.454 21 S N -0.261 115.422 115.700 -0.028 0.000 2.537 21 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 21 S C -2.663 171.911 174.600 -0.042 0.000 1.142 21 S CA -1.300 56.878 58.200 -0.037 0.000 0.870 21 S CB 0.811 63.984 63.200 -0.045 0.000 1.112 21 S HN 0.514 nan 8.310 nan 0.000 0.466 22 P HA 0.215 nan 4.420 nan 0.000 0.267 22 P C -0.461 176.805 177.300 -0.056 0.000 1.200 22 P CA -0.254 62.814 63.100 -0.053 0.000 0.772 22 P CB 0.176 31.845 31.700 -0.052 0.000 0.855 23 C N 2.256 121.518 119.300 -0.063 0.000 2.415 23 C HA 0.468 4.928 4.460 -0.000 0.000 0.369 23 C C 1.895 176.851 174.990 -0.057 0.000 1.279 23 C CA 0.182 59.164 59.018 -0.059 0.000 1.886 23 C CB -0.763 26.942 27.740 -0.058 0.000 2.468 23 C HN 0.754 nan 8.230 nan 0.000 0.553 24 A N 5.240 128.028 122.820 -0.053 0.000 2.067 24 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 24 A C 0.915 178.484 177.584 -0.024 0.000 1.158 24 A CA 1.080 53.092 52.037 -0.042 0.000 0.661 24 A CB -0.207 18.763 19.000 -0.050 0.000 0.801 24 A HN 0.844 nan 8.150 nan 0.000 0.452 25 L N 1.858 123.062 121.223 -0.031 0.000 2.506 25 L HA 0.278 4.618 4.340 -0.000 0.000 0.247 25 L C -2.436 174.485 176.870 0.086 0.000 1.141 25 L CA -1.877 52.974 54.840 0.018 0.000 0.973 25 L CB 1.047 43.053 42.059 -0.088 0.000 1.319 25 L HN 0.121 nan 8.230 nan 0.000 0.455 26 P HA -0.067 nan 4.420 nan 0.000 0.271 26 P C 0.301 177.746 177.300 0.241 0.000 1.218 26 P CA 0.208 63.272 63.100 -0.061 0.000 0.780 26 P CB 0.734 32.226 31.700 -0.348 0.000 0.901 27 W N -1.736 119.620 121.300 0.094 0.000 1.635 27 W HA -0.245 4.415 4.660 -0.000 0.000 0.241 27 W C 0.466 177.064 176.519 0.132 0.000 0.979 27 W CA 0.324 57.724 57.345 0.093 0.000 0.421 27 W CB -2.517 26.982 29.460 0.065 0.000 1.984 27 W HN 0.488 nan 8.180 nan 0.000 1.327 28 Y N 2.743 123.182 120.300 0.230 0.000 2.620 28 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 28 Y C 0.958 176.955 175.900 0.162 0.000 1.186 28 Y CA 1.145 59.345 58.100 0.166 0.000 1.467 28 Y CB 0.210 38.729 38.460 0.098 0.000 1.262 28 Y HN -0.012 nan 8.280 nan 0.000 0.550 29 H N 8.348 127.120 119.070 -0.496 0.000 2.595 29 H HA 0.336 4.892 4.556 -0.000 0.000 0.313 29 H C -2.400 172.621 175.328 -0.511 0.000 1.023 29 H CA -2.231 53.622 56.048 -0.326 0.000 1.218 29 H CB 1.134 30.784 29.762 -0.188 0.000 1.403 29 H HN 0.618 nan 8.280 nan 0.000 0.477 30 P HA -0.010 nan 4.420 nan 0.000 0.268 30 P C -0.261 176.884 177.300 -0.258 0.000 1.208 30 P CA -0.088 62.883 63.100 -0.216 0.000 0.777 30 P CB 0.562 32.207 31.700 -0.091 0.000 0.875 31 T N 1.988 116.496 114.554 -0.076 0.000 2.940 31 T HA 0.023 4.373 4.350 -0.000 0.000 0.309 31 T C 0.452 175.131 174.700 -0.035 0.000 1.056 31 T CA -0.236 61.844 62.100 -0.033 0.000 1.137 31 T CB 0.107 68.982 68.868 0.012 0.000 0.976 31 T HN 0.397 nan 8.240 nan 0.000 0.547 32 K N 2.978 123.380 120.400 0.003 0.000 2.524 32 K HA -0.026 4.294 4.320 -0.000 0.000 0.279 32 K C 0.143 176.752 176.600 0.015 0.000 0.993 32 K CA 0.121 56.420 56.287 0.020 0.000 1.030 32 K CB 0.450 32.978 32.500 0.046 0.000 0.891 32 K HN 0.617 nan 8.250 nan 0.000 0.488 33 E N 4.274 124.484 120.200 0.016 0.000 2.289 33 E HA 0.170 4.520 4.350 -0.000 0.000 0.278 33 E C -0.147 176.478 176.600 0.042 0.000 1.032 33 E CA -0.561 55.852 56.400 0.021 0.000 0.854 33 E CB 0.580 30.293 29.700 0.022 0.000 1.046 33 E HN 0.563 nan 8.360 nan 0.000 0.409 34 I N 0.404 120.999 120.570 0.041 0.000 2.910 34 I HA 0.479 4.649 4.170 -0.000 0.000 0.310 34 I C -0.498 175.677 176.117 0.098 0.000 1.043 34 I CA -1.188 60.155 61.300 0.071 0.000 1.053 34 I CB 1.151 39.182 38.000 0.051 0.000 1.242 34 I HN 0.380 nan 8.210 nan 0.000 0.452 35 F N 4.669 124.620 119.950 0.001 0.000 2.456 35 F HA 0.596 5.123 4.527 0.000 0.000 0.358 35 F C -0.689 175.110 175.800 -0.001 0.000 1.095 35 F CA -0.322 57.678 58.000 -0.001 0.000 1.216 35 F CB 0.392 39.392 39.000 -0.001 0.000 1.125 35 F HN 0.260 nan 8.300 nan 0.000 0.549 36 I N 7.878 127.934 120.570 -0.857 0.000 2.478 36 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 36 I C -2.270 173.267 176.117 -0.967 0.000 1.042 36 I CA -2.076 58.805 61.300 -0.698 0.000 1.067 36 I CB 1.767 39.575 38.000 -0.319 0.000 1.233 36 I HN 0.476 nan 8.210 nan 0.000 0.431 37 P HA 0.226 nan 4.420 nan 0.000 0.269 37 P C 0.672 177.833 177.300 -0.232 0.000 1.215 37 P CA 0.309 63.148 63.100 -0.436 0.000 0.780 37 P CB 0.648 32.255 31.700 -0.155 0.000 0.898 38 G N 0.085 108.814 108.800 -0.119 0.000 2.132 38 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.228 38 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.228 38 G C 0.093 174.952 174.900 -0.068 0.000 1.000 38 G CA -0.185 44.870 45.100 -0.075 0.000 0.693 38 G HN 0.696 nan 8.290 nan 0.000 0.515 39 E N 0.064 120.224 120.200 -0.067 0.000 2.414 39 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 39 E C 0.078 176.666 176.600 -0.020 0.000 1.000 39 E CA -0.215 56.159 56.400 -0.044 0.000 0.914 39 E CB 0.683 30.369 29.700 -0.022 0.000 0.948 39 E HN 0.170 nan 8.360 nan 0.000 0.444 40 V N 5.536 125.438 119.914 -0.021 0.000 2.459 40 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 40 V C 0.561 176.651 176.094 -0.007 0.000 1.029 40 V CA -0.467 61.826 62.300 -0.012 0.000 0.874 40 V CB 1.655 33.469 31.823 -0.016 0.000 0.985 40 V HN 0.783 nan 8.190 nan 0.000 0.438 41 K N 2.244 122.644 120.400 -0.000 0.000 2.399 41 K HA 0.272 4.592 4.320 -0.000 0.000 0.196 41 K C 0.425 177.028 176.600 0.005 0.000 1.103 41 K CA 0.087 56.375 56.287 0.003 0.000 0.986 41 K CB 0.528 33.032 32.500 0.006 0.000 0.952 41 K HN 0.606 nan 8.250 nan 0.000 0.541 42 N N 0.406 119.109 118.700 0.006 0.000 2.308 42 N HA 0.161 4.901 4.740 -0.000 0.000 0.283 42 N C 0.296 175.815 175.510 0.015 0.000 1.105 42 N CA -0.178 52.879 53.050 0.011 0.000 0.840 42 N CB 1.759 40.249 38.487 0.006 0.000 1.633 42 N HN -0.134 nan 8.380 nan 0.000 0.476 43 L N 2.195 123.435 121.223 0.030 0.000 2.353 43 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 43 L C 2.171 179.063 176.870 0.036 0.000 1.133 43 L CA 0.681 55.546 54.840 0.043 0.000 0.798 43 L CB -0.228 41.887 42.059 0.093 0.000 0.922 43 L HN 0.594 nan 8.230 nan 0.000 0.445 44 I N 0.406 120.990 120.570 0.024 0.000 2.454 44 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 44 I C 2.261 178.390 176.117 0.019 0.000 1.156 44 I CA 1.521 62.844 61.300 0.040 0.000 1.433 44 I CB -0.185 37.832 38.000 0.028 0.000 1.082 44 I HN 0.247 nan 8.210 nan 0.000 0.432 45 E N -0.448 119.756 120.200 0.007 0.000 2.204 45 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 45 E C 2.095 178.686 176.600 -0.016 0.000 0.990 45 E CA 1.490 57.886 56.400 -0.007 0.000 0.821 45 E CB -0.203 29.493 29.700 -0.006 0.000 0.750 45 E HN 0.541 nan 8.360 nan 0.000 0.477 46 M N -0.605 118.989 119.600 -0.009 0.000 2.435 46 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 46 M C 1.966 178.241 176.300 -0.042 0.000 1.104 46 M CA 0.474 55.763 55.300 -0.019 0.000 1.140 46 M CB 0.376 32.975 32.600 -0.001 0.000 1.372 46 M HN 0.137 nan 8.290 nan 0.000 0.456 47 C N 0.469 119.746 119.300 -0.039 0.000 2.500 47 C HA -0.033 4.427 4.460 -0.000 0.000 0.273 47 C C 2.130 177.012 174.990 -0.179 0.000 1.428 47 C CA 0.573 59.521 59.018 -0.116 0.000 1.766 47 C CB -1.150 26.560 27.740 -0.050 0.000 1.817 47 C HN 0.536 nan 8.230 nan 0.000 0.543 48 Q N 0.078 119.814 119.800 -0.108 0.000 2.320 48 Q HA 0.177 4.517 4.340 -0.000 0.000 0.201 48 Q C -0.063 175.867 176.000 -0.115 0.000 0.910 48 Q CA 0.264 55.999 55.803 -0.114 0.000 0.946 48 Q CB 0.462 29.160 28.738 -0.066 0.000 1.062 48 Q HN 0.420 nan 8.270 nan 0.000 0.503 49 V N 1.725 121.573 119.914 -0.111 0.000 2.398 49 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 49 V C -0.137 175.891 176.094 -0.109 0.000 1.026 49 V CA -0.903 61.338 62.300 -0.099 0.000 0.868 49 V CB 1.657 33.438 31.823 -0.070 0.000 0.982 49 V HN 0.105 nan 8.190 nan 0.000 0.443 50 D N 3.361 123.696 120.400 -0.109 0.000 2.455 50 D HA 0.356 4.996 4.640 -0.000 0.000 0.241 50 D C 0.416 176.725 176.300 0.014 0.000 1.138 50 D CA 0.503 54.462 54.000 -0.068 0.000 0.877 50 D CB 1.250 41.985 40.800 -0.108 0.000 1.187 50 D HN 0.809 nan 8.370 nan 0.000 0.451 51 T N -1.195 113.370 114.554 0.019 0.000 2.896 51 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 51 T C 0.080 174.752 174.700 -0.047 0.000 1.108 51 T CA -1.006 61.090 62.100 -0.006 0.000 1.004 51 T CB 0.821 69.658 68.868 -0.052 0.000 1.159 51 T HN 0.151 nan 8.240 nan 0.000 0.499 52 L N 1.677 122.801 121.223 -0.165 0.000 2.426 52 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 52 L C 0.102 176.954 176.870 -0.030 0.000 1.169 52 L CA -0.783 53.890 54.840 -0.278 0.000 0.836 52 L CB 0.344 42.094 42.059 -0.515 0.000 1.112 52 L HN 0.544 nan 8.230 nan 0.000 0.465 53 I N 4.960 125.519 120.570 -0.017 0.000 2.342 53 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 53 I C -1.750 174.435 176.117 0.114 0.000 1.010 53 I CA -1.701 59.630 61.300 0.051 0.000 1.308 53 I CB 1.342 39.337 38.000 -0.007 0.000 1.400 53 I HN 0.391 nan 8.210 nan 0.000 0.488 54 P HA 0.102 nan 4.420 nan 0.000 0.226 54 P C 0.919 178.097 177.300 -0.203 0.000 1.783 54 P CA 0.194 63.070 63.100 -0.374 0.000 0.980 54 P CB 0.151 31.593 31.700 -0.430 0.000 1.967 55 I N 0.794 121.281 120.570 -0.138 0.000 2.361 55 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 55 I C 1.075 177.119 176.117 -0.121 0.000 1.133 55 I CA 1.132 62.351 61.300 -0.134 0.000 1.413 55 I CB 0.088 37.954 38.000 -0.222 0.000 1.073 55 I HN -0.006 nan 8.210 nan 0.000 0.424 56 N N 0.726 119.347 118.700 -0.131 0.000 2.575 56 N HA 0.039 4.779 4.740 -0.000 0.000 0.275 56 N C 0.139 175.582 175.510 -0.112 0.000 1.202 56 N CA 0.124 53.116 53.050 -0.096 0.000 0.945 56 N CB -0.181 38.262 38.487 -0.073 0.000 1.247 56 N HN 0.206 nan 8.380 nan 0.000 0.510 57 S N -1.043 114.586 115.700 -0.120 0.000 3.811 57 S HA 0.063 4.533 4.470 -0.000 0.000 0.205 57 S C 0.606 175.162 174.600 -0.074 0.000 1.445 57 S CA -0.755 57.374 58.200 -0.118 0.000 1.097 57 S CB -1.181 61.947 63.200 -0.120 0.000 1.350 57 S HN 0.306 nan 8.310 nan 0.000 0.471 58 T N -1.442 113.075 114.554 -0.062 0.000 2.868 58 T HA 0.233 4.583 4.350 -0.000 0.000 0.292 58 T C 1.001 175.673 174.700 -0.047 0.000 1.028 58 T CA -0.662 61.411 62.100 -0.044 0.000 1.059 58 T CB 0.956 69.804 68.868 -0.034 0.000 0.991 58 T HN 0.415 nan 8.240 nan 0.000 0.531 59 Q N 0.729 120.506 119.800 -0.040 0.000 2.197 59 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 59 Q C 2.214 178.193 176.000 -0.034 0.000 0.984 59 Q CA 2.075 57.855 55.803 -0.038 0.000 0.869 59 Q CB -0.384 28.335 28.738 -0.032 0.000 0.906 59 Q HN 0.934 nan 8.270 nan 0.000 0.426 60 S N -0.334 115.347 115.700 -0.031 0.000 2.436 60 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 60 S C 1.406 175.988 174.600 -0.031 0.000 1.014 60 S CA 0.793 58.978 58.200 -0.027 0.000 0.950 60 S CB -0.029 63.158 63.200 -0.021 0.000 0.784 60 S HN 0.369 nan 8.310 nan 0.000 0.504 61 N N 1.169 119.844 118.700 -0.041 0.000 2.415 61 N HA 0.284 5.024 4.740 -0.000 0.000 0.176 61 N C 0.312 175.783 175.510 -0.065 0.000 1.042 61 N CA 0.103 53.123 53.050 -0.051 0.000 0.902 61 N CB -0.165 38.284 38.487 -0.063 0.000 0.986 61 N HN 0.446 nan 8.380 nan 0.000 0.447 62 I N 0.859 121.389 120.570 -0.068 0.000 2.741 62 I HA -0.049 4.121 4.170 -0.000 0.000 0.288 62 I C 1.365 177.455 176.117 -0.046 0.000 1.192 62 I CA 0.711 61.968 61.300 -0.073 0.000 1.426 62 I CB 0.121 38.084 38.000 -0.062 0.000 1.367 62 I HN 0.300 nan 8.210 nan 0.000 0.563 63 G N 4.218 112.994 108.800 -0.040 0.000 2.163 63 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 63 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 63 G C -0.077 174.822 174.900 -0.002 0.000 0.991 63 G CA -0.517 44.576 45.100 -0.013 0.000 0.653 63 G HN 0.634 nan 8.290 nan 0.000 0.518 64 N N -0.581 118.113 118.700 -0.011 0.000 2.262 64 N HA 0.465 5.205 4.740 -0.000 0.000 0.295 64 N C 1.589 177.118 175.510 0.032 0.000 1.161 64 N CA 0.145 53.199 53.050 0.007 0.000 0.767 64 N CB 2.311 40.794 38.487 -0.008 0.000 1.499 64 N HN 0.476 nan 8.380 nan 0.000 0.476 65 V N 0.256 120.213 119.914 0.071 0.000 2.759 65 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 65 V C 1.885 178.054 176.094 0.126 0.000 1.080 65 V CA 1.993 64.384 62.300 0.152 0.000 1.101 65 V CB -0.848 31.039 31.823 0.106 0.000 0.698 65 V HN 0.688 nan 8.190 nan 0.000 0.477 66 S N 2.303 118.029 115.700 0.044 0.000 2.469 66 S HA -0.229 4.241 4.470 -0.000 0.000 0.238 66 S C 1.883 176.466 174.600 -0.029 0.000 0.998 66 S CA 1.714 59.924 58.200 0.017 0.000 0.957 66 S CB -0.943 62.258 63.200 0.001 0.000 0.764 66 S HN 0.887 nan 8.310 nan 0.000 0.514 67 M N -1.413 118.125 119.600 -0.103 0.000 2.630 67 M HA 0.165 4.645 4.480 -0.000 0.000 0.254 67 M C 0.860 176.964 176.300 -0.327 0.000 1.092 67 M CA 1.127 56.287 55.300 -0.233 0.000 1.087 67 M CB -0.709 31.692 32.600 -0.333 0.000 1.453 67 M HN 0.161 nan 8.290 nan 0.000 0.509 68 Y N 1.618 121.883 120.300 -0.059 0.000 2.458 68 Y HA 0.247 4.797 4.550 -0.000 0.000 0.256 68 Y C 0.988 176.832 175.900 -0.093 0.000 1.159 68 Y CA -0.034 58.011 58.100 -0.091 0.000 1.261 68 Y CB 0.122 38.520 38.460 -0.105 0.000 1.119 68 Y HN 0.341 nan 8.280 nan 0.000 0.524 69 T N -2.261 112.325 114.554 0.053 0.000 2.912 69 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 69 T C -0.761 173.954 174.700 0.025 0.000 1.030 69 T CA -0.807 61.316 62.100 0.039 0.000 1.020 69 T CB 2.186 71.079 68.868 0.043 0.000 1.056 69 T HN -0.262 nan 8.240 nan 0.000 0.480 70 V N 2.161 122.108 119.914 0.056 0.000 2.495 70 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 70 V C 0.288 176.443 176.094 0.101 0.000 1.031 70 V CA -0.722 61.622 62.300 0.074 0.000 0.871 70 V CB 1.879 33.769 31.823 0.111 0.000 0.988 70 V HN 1.148 nan 8.190 nan 0.000 0.432 71 T N 6.622 121.224 114.554 0.080 0.000 2.845 71 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 71 T C -0.288 174.474 174.700 0.103 0.000 0.980 71 T CA -0.166 61.978 62.100 0.075 0.000 1.071 71 T CB 0.707 69.593 68.868 0.031 0.000 0.941 71 T HN 0.347 nan 8.240 nan 0.000 0.487 72 L N 2.581 123.882 121.223 0.130 0.000 2.333 72 L HA 0.833 5.173 4.340 -0.000 0.000 0.269 72 L C 0.173 176.922 176.870 -0.200 0.000 1.010 72 L CA -0.764 54.184 54.840 0.180 0.000 0.818 72 L CB 2.014 44.339 42.059 0.444 0.000 1.306 72 L HN 0.828 nan 8.230 nan 0.000 0.430 73 S N 0.335 115.829 115.700 -0.344 0.000 2.587 73 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 73 S C -3.149 171.125 174.600 -0.545 0.000 1.154 73 S CA -1.388 56.288 58.200 -0.873 0.000 0.824 73 S CB 1.633 64.573 63.200 -0.433 0.000 1.118 73 S HN 0.236 nan 8.310 nan 0.000 0.462 74 P HA 0.233 nan 4.420 nan 0.000 0.264 74 P C -0.793 176.385 177.300 -0.203 0.000 1.193 74 P CA 0.167 63.194 63.100 -0.122 0.000 0.763 74 P CB 0.260 31.956 31.700 -0.008 0.000 0.810 75 Q N 1.450 121.091 119.800 -0.265 0.000 2.215 75 Q HA 0.308 4.648 4.340 -0.000 0.000 0.256 75 Q C 1.057 176.965 176.000 -0.155 0.000 0.972 75 Q CA -0.105 55.530 55.803 -0.281 0.000 0.889 75 Q CB 1.114 29.565 28.738 -0.479 0.000 1.281 75 Q HN 0.464 nan 8.270 nan 0.000 0.456 76 T N -3.034 111.451 114.554 -0.115 0.000 2.990 76 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 76 T C 0.382 175.047 174.700 -0.058 0.000 1.041 76 T CA 0.082 62.140 62.100 -0.070 0.000 1.010 76 T CB 0.650 69.487 68.868 -0.052 0.000 1.003 76 T HN 0.177 nan 8.240 nan 0.000 0.499 77 K N 1.344 121.705 120.400 -0.066 0.000 2.207 77 K HA 0.606 4.926 4.320 -0.000 0.000 0.255 77 K C -0.736 175.839 176.600 -0.041 0.000 0.941 77 K CA -0.700 55.564 56.287 -0.037 0.000 0.825 77 K CB 2.457 34.947 32.500 -0.017 0.000 1.119 77 K HN 0.161 nan 8.250 nan 0.000 0.430 78 L N 1.224 122.439 121.223 -0.014 0.000 2.439 78 L HA 0.240 4.580 4.340 -0.000 0.000 0.261 78 L C 0.898 177.805 176.870 0.060 0.000 1.153 78 L CA -0.078 54.766 54.840 0.006 0.000 0.808 78 L CB 0.731 42.792 42.059 0.004 0.000 1.126 78 L HN 0.957 nan 8.230 nan 0.000 0.460 79 A N 0.869 123.758 122.820 0.115 0.000 2.783 79 A HA -0.166 4.154 4.320 -0.000 0.000 0.292 79 A C 0.502 178.290 177.584 0.340 0.000 1.495 79 A CA 0.551 52.707 52.037 0.199 0.000 0.787 79 A CB -1.811 17.233 19.000 0.073 0.000 1.017 79 A HN 0.707 nan 8.150 nan 0.000 0.516 80 E N 0.280 120.680 120.200 0.334 0.000 2.390 80 E HA 0.199 4.548 4.350 -0.000 0.000 0.261 80 E C 0.495 177.293 176.600 0.330 0.000 1.076 80 E CA -0.211 56.381 56.400 0.321 0.000 0.905 80 E CB 0.523 30.348 29.700 0.208 0.000 0.984 80 E HN 0.710 nan 8.360 nan 0.000 0.427 81 E N 1.707 121.928 120.200 0.036 0.000 2.354 81 E HA 0.097 4.447 4.350 -0.000 0.000 0.269 81 E C 0.575 176.979 176.600 -0.327 0.000 1.036 81 E CA -0.122 55.942 56.400 -0.559 0.000 0.876 81 E CB 0.601 29.837 29.700 -0.773 0.000 1.009 81 E HN 0.433 nan 8.360 nan 0.000 0.416 82 I N 3.687 123.966 120.570 -0.486 0.000 2.947 82 I HA 0.149 4.319 4.170 -0.000 0.000 0.263 82 I C 0.133 176.188 176.117 -0.104 0.000 1.130 82 I CA 0.105 61.254 61.300 -0.251 0.000 1.448 82 I CB 0.288 38.093 38.000 -0.326 0.000 1.222 82 I HN 0.451 nan 8.210 nan 0.000 0.453 83 F N 0.188 119.961 119.950 -0.295 0.000 2.713 83 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 83 F C -1.520 174.145 175.800 -0.224 0.000 1.141 83 F CA -1.398 56.485 58.000 -0.195 0.000 0.939 83 F CB 1.068 40.013 39.000 -0.091 0.000 1.325 83 F HN -0.207 nan 8.300 nan 0.000 0.453 84 A N 2.390 125.342 122.820 0.219 0.000 2.488 84 A HA 0.840 5.160 4.320 -0.000 0.000 0.295 84 A C -1.360 176.371 177.584 0.245 0.000 1.045 84 A CA -0.301 51.809 52.037 0.121 0.000 0.703 84 A CB 1.205 20.166 19.000 -0.064 0.000 1.271 84 A HN 1.633 nan 8.150 nan 0.000 0.400 85 I N -1.742 119.000 120.570 0.286 0.000 3.195 85 I HA 0.630 4.800 4.170 -0.000 0.000 0.313 85 I C -0.746 175.553 176.117 0.304 0.000 1.237 85 I CA -1.214 60.239 61.300 0.256 0.000 0.963 85 I CB 2.084 40.212 38.000 0.213 0.000 1.278 85 I HN 0.481 nan 8.210 nan 0.000 0.460 86 K N 1.244 121.804 120.400 0.267 0.000 2.118 86 K HA 0.398 4.718 4.320 -0.000 0.000 0.264 86 K C 0.339 177.045 176.600 0.176 0.000 1.000 86 K CA -0.674 55.743 56.287 0.217 0.000 0.929 86 K CB 2.316 34.915 32.500 0.165 0.000 1.021 86 K HN 0.465 nan 8.250 nan 0.000 0.463 87 V N 1.309 121.320 119.914 0.161 0.000 3.235 87 V HA -0.103 4.017 4.120 -0.000 0.000 0.259 87 V C 0.001 176.228 176.094 0.222 0.000 1.133 87 V CA 0.916 63.354 62.300 0.230 0.000 1.128 87 V CB -0.320 31.668 31.823 0.274 0.000 0.757 87 V HN 0.750 nan 8.190 nan 0.000 0.469 88 D N 0.735 121.245 120.400 0.183 0.000 2.570 88 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 88 D C 1.133 177.402 176.300 -0.053 0.000 1.171 88 D CA 0.214 54.304 54.000 0.150 0.000 0.879 88 D CB 1.280 42.181 40.800 0.169 0.000 1.143 88 D HN 0.121 nan 8.370 nan 0.000 0.511 89 I N 3.317 123.657 120.570 -0.384 0.000 2.300 89 I HA -0.290 3.880 4.170 -0.000 0.000 0.252 89 I C 1.825 177.786 176.117 -0.260 0.000 1.119 89 I CA 1.589 62.609 61.300 -0.466 0.000 1.384 89 I CB 0.082 37.526 38.000 -0.926 0.000 1.062 89 I HN 0.472 nan 8.210 nan 0.000 0.426 90 A N -0.967 121.738 122.820 -0.191 0.000 2.465 90 A HA 0.392 4.712 4.320 -0.000 0.000 0.255 90 A C 1.023 178.517 177.584 -0.149 0.000 1.274 90 A CA 0.306 52.262 52.037 -0.135 0.000 0.920 90 A CB -0.607 18.354 19.000 -0.066 0.000 1.033 90 A HN 0.411 nan 8.150 nan 0.000 0.516 91 S N -0.327 115.314 115.700 -0.099 0.000 2.669 91 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 91 S C -0.176 174.328 174.600 -0.160 0.000 1.225 91 S CA -0.561 57.600 58.200 -0.066 0.000 0.991 91 S CB 0.344 63.581 63.200 0.062 0.000 0.987 91 S HN 0.440 nan 8.310 nan 0.000 0.552 92 H N 1.434 120.531 119.070 0.044 0.000 2.525 92 H HA 0.298 4.854 4.556 -0.000 0.000 0.339 92 H C -1.528 173.828 175.328 0.046 0.000 1.109 92 H CA -1.526 54.541 56.048 0.032 0.000 1.352 92 H CB 0.957 30.731 29.762 0.019 0.000 1.461 92 H HN 0.609 nan 8.280 nan 0.000 0.533 93 P HA 0.076 nan 4.420 nan 0.000 0.257 93 P C 1.074 178.388 177.300 0.023 0.000 1.325 93 P CA 0.164 63.314 63.100 0.084 0.000 0.850 93 P CB 0.332 32.054 31.700 0.037 0.000 1.324 94 L N -0.337 120.887 121.223 0.002 0.000 2.156 94 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 94 L C 2.639 179.455 176.870 -0.090 0.000 1.095 94 L CA 0.964 55.789 54.840 -0.025 0.000 0.770 94 L CB -0.917 41.139 42.059 -0.006 0.000 0.914 94 L HN -0.038 nan 8.230 nan 0.000 0.439 95 A N 0.671 123.384 122.820 -0.179 0.000 1.909 95 A HA -0.334 3.986 4.320 -0.000 0.000 0.221 95 A C 2.260 179.781 177.584 -0.105 0.000 1.223 95 A CA 2.850 54.754 52.037 -0.221 0.000 0.658 95 A CB -1.234 17.464 19.000 -0.503 0.000 0.831 95 A HN 0.520 nan 8.150 nan 0.000 0.462 96 T N -1.851 112.676 114.554 -0.046 0.000 3.194 96 T HA 0.200 4.550 4.350 -0.000 0.000 0.251 96 T C 0.788 175.497 174.700 0.015 0.000 1.132 96 T CA 0.778 62.881 62.100 0.005 0.000 1.028 96 T CB -1.278 67.617 68.868 0.045 0.000 0.976 96 T HN 0.705 nan 8.240 nan 0.000 0.535 97 T N 0.082 114.629 114.554 -0.011 0.000 2.828 97 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 97 T C 1.205 175.886 174.700 -0.032 0.000 1.019 97 T CA -0.835 61.252 62.100 -0.021 0.000 1.031 97 T CB 0.872 69.704 68.868 -0.061 0.000 1.001 97 T HN -0.015 nan 8.240 nan 0.000 0.531 98 L N 1.387 122.588 121.223 -0.037 0.000 2.042 98 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 98 L C 2.324 179.174 176.870 -0.033 0.000 1.076 98 L CA 1.495 56.321 54.840 -0.024 0.000 0.749 98 L CB -0.972 41.067 42.059 -0.033 0.000 0.893 98 L HN 0.877 nan 8.230 nan 0.000 0.432 99 I N -1.218 119.292 120.570 -0.100 0.000 2.394 99 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 99 I C 2.169 178.237 176.117 -0.082 0.000 1.136 99 I CA 1.279 62.494 61.300 -0.141 0.000 1.425 99 I CB -0.452 37.348 38.000 -0.335 0.000 1.079 99 I HN 0.368 nan 8.210 nan 0.000 0.425 100 G N -0.038 108.707 108.800 -0.092 0.000 2.402 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 100 G C 1.491 176.375 174.900 -0.025 0.000 1.162 100 G CA 0.286 45.337 45.100 -0.081 0.000 0.777 100 G HN 0.321 nan 8.290 nan 0.000 0.539 101 E N 0.423 120.624 120.200 0.001 0.000 2.077 101 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 101 E C 2.579 179.260 176.600 0.135 0.000 0.989 101 E CA 0.588 57.009 56.400 0.034 0.000 0.800 101 E CB -0.135 29.600 29.700 0.058 0.000 0.746 101 E HN 0.499 nan 8.360 nan 0.000 0.452 102 I N 0.932 121.620 120.570 0.196 0.000 2.353 102 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 102 I C 2.466 178.838 176.117 0.425 0.000 1.119 102 I CA 0.796 62.308 61.300 0.353 0.000 1.417 102 I CB -0.279 37.874 38.000 0.256 0.000 1.078 102 I HN -0.023 nan 8.210 nan 0.000 0.421 103 A N -0.038 122.948 122.820 0.276 0.000 2.019 103 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 103 A C 2.324 180.063 177.584 0.258 0.000 1.164 103 A CA 1.791 54.001 52.037 0.288 0.000 0.644 103 A CB -0.540 18.543 19.000 0.138 0.000 0.805 103 A HN 0.379 nan 8.150 nan 0.000 0.449 104 S N -1.725 114.046 115.700 0.119 0.000 2.607 104 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 104 S C 0.761 175.298 174.600 -0.104 0.000 0.969 104 S CA 0.355 58.546 58.200 -0.014 0.000 0.927 104 S CB -0.379 62.744 63.200 -0.129 0.000 0.772 104 S HN 0.663 nan 8.310 nan 0.000 0.533 105 Y N 0.010 120.355 120.300 0.075 0.000 2.485 105 Y HA 0.438 4.988 4.550 -0.000 0.000 0.260 105 Y C -0.086 175.534 175.900 -0.466 0.000 1.173 105 Y CA -0.719 57.286 58.100 -0.158 0.000 1.252 105 Y CB 0.130 38.475 38.460 -0.192 0.000 1.123 105 Y HN 0.111 nan 8.280 nan 0.000 0.524 106 F N -2.192 117.849 119.950 0.152 0.000 2.620 106 F HA 0.331 4.858 4.527 -0.000 0.000 0.320 106 F C 1.145 177.002 175.800 0.095 0.000 1.069 106 F CA -0.762 57.298 58.000 0.100 0.000 0.953 106 F CB 1.604 40.666 39.000 0.104 0.000 1.322 106 F HN -0.389 nan 8.300 nan 0.000 0.479 107 T N -2.134 112.550 114.554 0.217 0.000 3.039 107 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 107 T C 0.010 174.926 174.700 0.360 0.000 1.052 107 T CA 0.613 62.825 62.100 0.188 0.000 1.125 107 T CB -0.188 68.663 68.868 -0.029 0.000 0.908 107 T HN 0.427 nan 8.240 nan 0.000 0.473 108 H N 0.029 119.244 119.070 0.241 0.000 2.569 108 H HA 0.526 5.082 4.556 -0.000 0.000 0.357 108 H C -0.922 174.589 175.328 0.305 0.000 1.153 108 H CA -1.461 54.691 56.048 0.172 0.000 1.193 108 H CB 1.796 31.478 29.762 -0.134 0.000 1.602 108 H HN 0.327 nan 8.280 nan 0.000 0.523 109 W N 1.329 122.775 121.300 0.244 0.000 3.083 109 W HA 0.647 5.307 4.660 -0.000 0.000 0.333 109 W C -1.734 174.671 176.519 -0.190 0.000 1.217 109 W CA -1.012 56.329 57.345 -0.007 0.000 1.170 109 W CB 1.726 31.199 29.460 0.022 0.000 1.437 109 W HN 0.625 nan 8.180 nan 0.000 0.557 110 T N 0.108 114.279 114.554 -0.638 0.000 2.802 110 T HA 0.638 4.988 4.350 -0.000 0.000 0.311 110 T C -0.349 173.717 174.700 -1.057 0.000 1.405 110 T CA 0.719 61.819 62.100 -1.666 0.000 1.016 110 T CB 0.906 68.695 68.868 -1.798 0.000 1.352 110 T HN 2.034 nan 8.240 nan 0.000 0.498 111 G N 1.360 109.442 108.800 -1.197 0.000 2.479 111 G HA2 0.190 4.150 3.960 -0.000 0.000 0.686 111 G HA3 0.190 4.150 3.960 -0.000 0.000 0.686 111 G C -0.810 174.256 174.900 0.277 0.000 1.295 111 G CA -0.221 44.720 45.100 -0.266 0.000 0.922 111 G HN 1.031 nan 8.290 nan 0.000 0.582 112 S N -0.474 115.386 115.700 0.267 0.000 2.578 112 S HA 0.752 5.222 4.470 -0.000 0.000 0.283 112 S C 0.389 175.131 174.600 0.236 0.000 1.195 112 S CA -0.599 57.769 58.200 0.280 0.000 1.050 112 S CB 1.250 64.550 63.200 0.168 0.000 1.012 112 S HN 0.643 nan 8.310 nan 0.000 0.511 113 L N 2.275 123.618 121.223 0.200 0.000 2.325 113 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 113 L C 0.276 177.135 176.870 -0.019 0.000 1.023 113 L CA -0.687 54.166 54.840 0.022 0.000 0.811 113 L CB 1.189 43.281 42.059 0.054 0.000 1.249 113 L HN 0.502 nan 8.230 nan 0.000 0.431 114 R N 2.081 122.454 120.500 -0.212 0.000 2.310 114 R HA 0.486 4.826 4.340 -0.000 0.000 0.324 114 R C -1.682 174.434 176.300 -0.306 0.000 0.955 114 R CA -0.412 55.603 56.100 -0.141 0.000 0.830 114 R CB 0.715 30.931 30.300 -0.140 0.000 1.154 114 R HN 0.346 nan 8.270 nan 0.000 0.458 115 F N 2.098 122.007 119.950 -0.068 0.000 2.411 115 F HA 0.399 4.926 4.527 -0.000 0.000 0.352 115 F C 0.113 175.724 175.800 -0.314 0.000 1.123 115 F CA -0.244 57.653 58.000 -0.171 0.000 1.044 115 F CB 2.245 41.243 39.000 -0.003 0.000 1.135 115 F HN 0.375 nan 8.300 nan 0.000 0.461 116 S N 3.273 118.759 115.700 -0.356 0.000 2.568 116 S HA 0.769 5.239 4.470 -0.000 0.000 0.302 116 S C -1.246 173.004 174.600 -0.583 0.000 1.082 116 S CA -0.639 57.353 58.200 -0.346 0.000 1.009 116 S CB 1.258 64.293 63.200 -0.275 0.000 1.069 116 S HN 0.331 nan 8.310 nan 0.000 0.500 117 F N 1.469 121.428 119.950 0.015 0.000 2.561 117 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 117 F C -0.174 175.666 175.800 0.068 0.000 1.126 117 F CA -0.709 57.328 58.000 0.063 0.000 0.918 117 F CB 1.618 40.543 39.000 -0.126 0.000 1.199 117 F HN 0.337 nan 8.300 nan 0.000 0.444 118 M N 4.629 124.554 119.600 0.542 0.000 2.243 118 M HA 0.483 4.963 4.480 -0.000 0.000 0.324 118 M C -1.634 175.048 176.300 0.636 0.000 1.031 118 M CA -0.780 54.842 55.300 0.537 0.000 0.949 118 M CB 1.243 34.136 32.600 0.488 0.000 1.615 118 M HN 0.613 nan 8.290 nan 0.000 0.430 119 F N 4.923 125.214 119.950 0.569 0.000 2.427 119 F HA 0.320 4.847 4.527 -0.000 0.000 0.352 119 F C -0.052 175.894 175.800 0.243 0.000 1.100 119 F CA -0.180 58.055 58.000 0.392 0.000 1.191 119 F CB 0.939 40.095 39.000 0.260 0.000 1.128 119 F HN 0.685 nan 8.300 nan 0.000 0.533 120 C N 5.186 124.206 119.300 -0.466 0.000 2.884 120 C HA 0.370 4.830 4.460 -0.000 0.000 0.287 120 C C 1.387 176.070 174.990 -0.511 0.000 1.310 120 C CA -0.150 58.664 59.018 -0.340 0.000 1.725 120 C CB -1.307 26.343 27.740 -0.149 0.000 2.060 120 C HN 1.011 nan 8.230 nan 0.000 0.618 121 G N 1.336 109.425 108.800 -1.185 0.000 2.611 121 G HA2 0.396 4.356 3.960 -0.000 0.000 0.273 121 G HA3 0.396 4.356 3.960 -0.000 0.000 0.273 121 G C 0.460 175.297 174.900 -0.105 0.000 1.305 121 G CA 0.440 45.210 45.100 -0.550 0.000 1.010 121 G HN 0.467 nan 8.290 nan 0.000 0.509 122 T N -3.098 111.471 114.554 0.025 0.000 2.748 122 T HA 0.380 4.730 4.350 -0.000 0.000 0.304 122 T C 1.709 176.463 174.700 0.091 0.000 1.041 122 T CA 0.492 62.622 62.100 0.050 0.000 1.033 122 T CB 1.068 69.965 68.868 0.048 0.000 0.995 122 T HN 0.993 nan 8.240 nan 0.000 0.536 123 A N 1.063 123.923 122.820 0.067 0.000 2.121 123 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 123 A C 1.983 179.594 177.584 0.045 0.000 1.154 123 A CA 1.203 53.281 52.037 0.068 0.000 0.679 123 A CB -0.997 18.032 19.000 0.050 0.000 0.795 123 A HN 0.893 nan 8.150 nan 0.000 0.458 124 N N -0.884 117.835 118.700 0.032 0.000 2.280 124 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 124 N C -0.577 174.915 175.510 -0.030 0.000 1.109 124 N CA 0.228 53.280 53.050 0.004 0.000 0.855 124 N CB 0.421 38.912 38.487 0.007 0.000 0.974 124 N HN 0.203 nan 8.380 nan 0.000 0.482 125 T N 0.457 114.998 114.554 -0.022 0.000 2.771 125 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 125 T C 0.472 175.034 174.700 -0.229 0.000 0.954 125 T CA -0.517 61.498 62.100 -0.142 0.000 1.045 125 T CB 1.148 69.976 68.868 -0.066 0.000 0.917 125 T HN 0.128 nan 8.240 nan 0.000 0.484 126 T N 1.228 115.584 114.554 -0.331 0.000 2.950 126 T HA 0.845 5.195 4.350 -0.000 0.000 0.288 126 T C -0.802 173.626 174.700 -0.454 0.000 1.035 126 T CA -0.959 60.932 62.100 -0.348 0.000 1.028 126 T CB 1.514 70.255 68.868 -0.211 0.000 1.109 126 T HN 0.495 nan 8.240 nan 0.000 0.514 127 L N -0.202 120.745 121.223 -0.460 0.000 2.789 127 L HA 0.587 4.927 4.340 -0.000 0.000 0.254 127 L C -1.973 174.653 176.870 -0.405 0.000 0.952 127 L CA -0.532 54.065 54.840 -0.405 0.000 0.942 127 L CB 1.723 43.445 42.059 -0.561 0.000 1.502 127 L HN 0.884 nan 8.230 nan 0.000 0.425 128 K N 3.242 123.506 120.400 -0.228 0.000 2.426 128 K HA 0.835 5.155 4.320 -0.000 0.000 0.254 128 K C -1.672 174.865 176.600 -0.104 0.000 0.936 128 K CA -0.753 55.429 56.287 -0.175 0.000 0.801 128 K CB 2.534 34.992 32.500 -0.070 0.000 1.139 128 K HN 0.413 nan 8.250 nan 0.000 0.424 129 V N 3.734 123.589 119.914 -0.098 0.000 2.914 129 V HA 0.463 4.583 4.120 -0.000 0.000 0.314 129 V C -1.030 175.118 176.094 0.089 0.000 1.084 129 V CA -1.032 61.249 62.300 -0.032 0.000 0.963 129 V CB 2.240 34.013 31.823 -0.084 0.000 1.025 129 V HN 0.631 nan 8.190 nan 0.000 0.432 130 L N 4.818 126.094 121.223 0.088 0.000 2.298 130 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 130 L C -1.257 175.688 176.870 0.124 0.000 1.013 130 L CA -0.302 54.617 54.840 0.131 0.000 0.824 130 L CB 1.043 43.155 42.059 0.088 0.000 1.221 130 L HN 0.546 nan 8.230 nan 0.000 0.418 131 L N 5.743 127.039 121.223 0.122 0.000 2.296 131 L HA 0.799 5.139 4.340 -0.000 0.000 0.286 131 L C -0.109 176.860 176.870 0.164 0.000 1.023 131 L CA -0.211 54.660 54.840 0.051 0.000 0.812 131 L CB 1.620 43.683 42.059 0.005 0.000 1.223 131 L HN 0.709 nan 8.230 nan 0.000 0.421 132 A N 2.877 125.794 122.820 0.161 0.000 2.401 132 A HA 0.686 5.006 4.320 -0.000 0.000 0.310 132 A C -1.876 175.850 177.584 0.238 0.000 1.075 132 A CA -0.451 51.716 52.037 0.218 0.000 0.746 132 A CB 1.428 20.529 19.000 0.167 0.000 1.277 132 A HN 0.563 nan 8.150 nan 0.000 0.425 133 Y N 1.147 121.522 120.300 0.124 0.000 2.341 133 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 133 Y C -0.491 175.476 175.900 0.111 0.000 0.965 133 Y CA -0.628 57.535 58.100 0.105 0.000 1.108 133 Y CB 1.815 40.334 38.460 0.099 0.000 1.180 133 Y HN 0.516 nan 8.280 nan 0.000 0.458 134 T N 9.549 123.833 114.554 -0.451 0.000 2.770 134 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 134 T C -2.706 171.555 174.700 -0.732 0.000 0.997 134 T CA -1.434 60.412 62.100 -0.424 0.000 0.949 134 T CB 1.032 69.888 68.868 -0.020 0.000 0.941 134 T HN 0.446 nan 8.240 nan 0.000 0.457 135 P HA 0.166 nan 4.420 nan 0.000 0.270 135 P C -2.136 175.024 177.300 -0.234 0.000 1.223 135 P CA -1.160 61.653 63.100 -0.480 0.000 0.785 135 P CB -0.239 31.302 31.700 -0.265 0.000 0.923 136 P HA 0.019 nan 4.420 nan 0.000 0.274 136 P C 0.597 177.852 177.300 -0.075 0.000 1.264 136 P CA 0.475 63.505 63.100 -0.117 0.000 0.795 136 P CB 0.024 31.643 31.700 -0.134 0.000 1.064 137 G N -1.347 107.429 108.800 -0.039 0.000 2.132 137 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.234 137 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.234 137 G C -0.135 174.769 174.900 0.007 0.000 0.989 137 G CA 0.217 45.306 45.100 -0.020 0.000 0.676 137 G HN 0.685 nan 8.290 nan 0.000 0.522 138 I N -0.950 119.644 120.570 0.040 0.000 2.947 138 I HA 0.603 4.773 4.170 -0.000 0.000 0.301 138 I C 0.619 176.816 176.117 0.134 0.000 1.453 138 I CA -0.459 60.875 61.300 0.056 0.000 0.984 138 I CB 1.460 39.475 38.000 0.025 0.000 1.333 138 I HN 0.282 nan 8.210 nan 0.000 0.475 139 G N 2.994 111.848 108.800 0.090 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 -0.793 174.091 174.900 -0.027 0.000 1.213 139 G CA -0.618 44.525 45.100 0.072 0.000 0.926 139 G HN 0.807 nan 8.290 nan 0.000 0.523 140 K N 0.849 121.018 120.400 -0.386 0.000 2.436 140 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 140 K C -2.279 174.238 176.600 -0.138 0.000 0.999 140 K CA -0.910 55.075 56.287 -0.503 0.000 0.980 140 K CB 0.535 32.508 32.500 -0.878 0.000 0.919 140 K HN 0.189 nan 8.250 nan 0.000 0.484 141 P HA -0.024 nan 4.420 nan 0.000 0.266 141 P C -0.645 176.730 177.300 0.125 0.000 1.195 141 P CA -0.019 63.105 63.100 0.042 0.000 0.768 141 P CB 0.688 32.424 31.700 0.059 0.000 0.838 142 R N 0.720 121.255 120.500 0.058 0.000 2.300 142 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 142 R C 0.770 177.150 176.300 0.133 0.000 0.920 142 R CA 0.270 56.434 56.100 0.107 0.000 1.046 142 R CB 0.156 30.474 30.300 0.031 0.000 0.984 142 R HN 0.665 nan 8.270 nan 0.000 0.493 143 S N -1.539 114.084 115.700 -0.128 0.000 2.625 143 S HA 0.292 4.762 4.470 -0.000 0.000 0.271 143 S C 0.233 174.077 174.600 -1.260 0.000 1.161 143 S CA -1.076 56.839 58.200 -0.476 0.000 0.820 143 S CB 2.413 65.458 63.200 -0.258 0.000 1.137 143 S HN 0.037 nan 8.310 nan 0.000 0.470 144 R N 0.912 120.573 120.500 -1.398 0.000 2.081 144 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 144 R C 2.136 177.963 176.300 -0.788 0.000 1.131 144 R CA 1.715 56.952 56.100 -1.439 0.000 0.960 144 R CB -0.390 29.477 30.300 -0.721 0.000 0.856 144 R HN 0.775 nan 8.270 nan 0.000 0.436 145 K N 0.544 120.645 120.400 -0.498 0.000 2.063 145 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 145 K C 1.859 178.276 176.600 -0.304 0.000 1.048 145 K CA 1.830 57.921 56.287 -0.326 0.000 0.928 145 K CB -0.036 32.334 32.500 -0.217 0.000 0.713 145 K HN 0.258 nan 8.250 nan 0.000 0.442 146 E N -0.459 119.549 120.200 -0.320 0.000 2.072 146 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 146 E C 1.809 178.274 176.600 -0.225 0.000 0.985 146 E CA 0.928 57.193 56.400 -0.225 0.000 0.801 146 E CB -0.036 29.558 29.700 -0.175 0.000 0.750 146 E HN 0.441 nan 8.360 nan 0.000 0.452 147 A N 1.536 124.153 122.820 -0.337 0.000 1.898 147 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 147 A C 2.156 179.598 177.584 -0.237 0.000 1.181 147 A CA 1.367 53.269 52.037 -0.224 0.000 0.620 147 A CB -0.533 18.332 19.000 -0.224 0.000 0.819 147 A HN 0.357 nan 8.150 nan 0.000 0.442 148 M N 0.049 119.413 119.600 -0.392 0.000 2.337 148 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 148 M C 1.445 177.573 176.300 -0.287 0.000 1.067 148 M CA 1.651 56.637 55.300 -0.523 0.000 1.074 148 M CB -0.844 31.461 32.600 -0.492 0.000 1.395 148 M HN 0.418 nan 8.290 nan 0.000 0.431 149 L N -0.166 120.966 121.223 -0.152 0.000 2.465 149 L HA 0.040 4.380 4.340 -0.000 0.000 0.224 149 L C 1.625 178.503 176.870 0.014 0.000 1.145 149 L CA 0.239 55.049 54.840 -0.051 0.000 0.834 149 L CB -0.849 41.171 42.059 -0.066 0.000 0.944 149 L HN 0.369 nan 8.230 nan 0.000 0.451 150 G N -0.964 107.849 108.800 0.022 0.000 2.606 150 G HA2 0.246 4.206 3.960 -0.000 0.000 0.262 150 G HA3 0.246 4.206 3.960 -0.000 0.000 0.262 150 G C -0.431 174.576 174.900 0.179 0.000 1.394 150 G CA -0.326 44.802 45.100 0.046 0.000 1.044 150 G HN -0.089 nan 8.290 nan 0.000 0.553 151 T N 1.163 115.813 114.554 0.161 0.000 2.901 151 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 151 T C -0.114 174.759 174.700 0.288 0.000 1.012 151 T CA 0.391 62.618 62.100 0.211 0.000 1.135 151 T CB 0.040 69.086 68.868 0.296 0.000 0.936 151 T HN 0.724 nan 8.240 nan 0.000 0.539 152 H N -0.589 118.545 119.070 0.107 0.000 3.003 152 H HA 0.621 5.177 4.556 -0.000 0.000 0.327 152 H C -2.122 173.263 175.328 0.096 0.000 1.353 152 H CA -0.933 55.176 56.048 0.102 0.000 1.142 152 H CB 0.647 30.450 29.762 0.068 0.000 1.864 152 H HN 0.361 nan 8.280 nan 0.000 0.529 153 V N 1.710 121.746 119.914 0.203 0.000 2.638 153 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 153 V C -0.244 175.986 176.094 0.227 0.000 1.052 153 V CA -0.885 61.501 62.300 0.143 0.000 0.885 153 V CB 1.933 33.835 31.823 0.131 0.000 0.999 153 V HN 0.588 nan 8.190 nan 0.000 0.424 154 V N 4.184 124.224 119.914 0.209 0.000 2.333 154 V HA 0.308 4.428 4.120 -0.000 0.000 0.274 154 V C -0.677 175.568 176.094 0.252 0.000 1.028 154 V CA -0.451 61.977 62.300 0.213 0.000 0.851 154 V CB 1.216 33.139 31.823 0.167 0.000 1.000 154 V HN 0.877 nan 8.190 nan 0.000 0.456 155 W N 5.975 127.298 121.300 0.038 0.000 2.335 155 W HA 0.521 5.181 4.660 -0.000 0.000 0.307 155 W C -0.399 176.118 176.519 -0.004 0.000 1.117 155 W CA -1.452 55.910 57.345 0.028 0.000 1.228 155 W CB 1.060 30.539 29.460 0.032 0.000 1.240 155 W HN 0.626 nan 8.180 nan 0.000 0.468 156 D N 4.888 125.391 120.400 0.171 0.000 2.349 156 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 156 D C -1.021 175.164 176.300 -0.190 0.000 1.071 156 D CA -0.330 53.616 54.000 -0.089 0.000 0.832 156 D CB 1.403 42.208 40.800 0.007 0.000 1.086 156 D HN 0.068 nan 8.370 nan 0.000 0.504 157 V N 3.957 123.563 119.914 -0.513 0.000 2.508 157 V HA 0.670 4.790 4.120 -0.000 0.000 0.281 157 V C 1.203 177.184 176.094 -0.189 0.000 1.041 157 V CA 0.591 62.615 62.300 -0.460 0.000 1.016 157 V CB 0.655 31.939 31.823 -0.898 0.000 0.984 157 V HN 0.765 nan 8.190 nan 0.000 0.478 158 G N 2.660 111.447 108.800 -0.020 0.000 2.793 158 G HA2 0.347 4.307 3.960 -0.000 0.000 0.248 158 G HA3 0.347 4.307 3.960 -0.000 0.000 0.248 158 G C 0.360 175.303 174.900 0.070 0.000 1.198 158 G CA -0.636 44.471 45.100 0.010 0.000 0.865 158 G HN 0.481 nan 8.290 nan 0.000 0.534 159 L N 0.118 121.380 121.223 0.064 0.000 2.021 159 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 159 L C 1.473 178.404 176.870 0.101 0.000 1.074 159 L CA 1.314 56.198 54.840 0.074 0.000 0.760 159 L CB -0.294 41.798 42.059 0.054 0.000 0.889 159 L HN 0.387 nan 8.230 nan 0.000 0.433 160 Q N -0.315 119.554 119.800 0.115 0.000 2.323 160 Q HA 0.035 4.375 4.340 -0.000 0.000 0.257 160 Q C 1.287 177.419 176.000 0.219 0.000 1.022 160 Q CA 0.079 55.962 55.803 0.134 0.000 0.919 160 Q CB 1.271 30.075 28.738 0.109 0.000 1.220 160 Q HN 0.283 nan 8.270 nan 0.000 0.427 161 S N 1.205 117.041 115.700 0.226 0.000 2.402 161 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 161 S C 0.824 175.680 174.600 0.426 0.000 1.021 161 S CA 0.553 58.958 58.200 0.342 0.000 0.974 161 S CB 0.176 63.540 63.200 0.273 0.000 0.800 161 S HN 0.479 nan 8.310 nan 0.000 0.484 162 T N 1.592 116.277 114.554 0.218 0.000 2.895 162 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 162 T C -0.802 173.828 174.700 -0.118 0.000 1.014 162 T CA -0.565 61.567 62.100 0.054 0.000 1.037 162 T CB 1.925 70.762 68.868 -0.052 0.000 1.006 162 T HN 0.173 nan 8.240 nan 0.000 0.468 163 V N 1.421 121.084 119.914 -0.419 0.000 3.040 163 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 163 V C -1.059 174.900 176.094 -0.226 0.000 1.115 163 V CA -0.456 61.574 62.300 -0.450 0.000 0.998 163 V CB 2.591 33.787 31.823 -1.045 0.000 1.042 163 V HN 0.960 nan 8.190 nan 0.000 0.433 164 S N 4.154 119.796 115.700 -0.097 0.000 2.538 164 S HA 0.728 5.198 4.470 -0.000 0.000 0.288 164 S C -1.180 173.473 174.600 0.088 0.000 1.108 164 S CA -0.385 57.813 58.200 -0.003 0.000 0.971 164 S CB 1.567 64.743 63.200 -0.041 0.000 1.041 164 S HN 0.808 nan 8.310 nan 0.000 0.483 165 L N 3.756 125.100 121.223 0.202 0.000 2.341 165 L HA 0.760 5.100 4.340 -0.000 0.000 0.278 165 L C -1.311 175.698 176.870 0.230 0.000 1.005 165 L CA -0.439 54.540 54.840 0.232 0.000 0.818 165 L CB 1.450 43.711 42.059 0.336 0.000 1.259 165 L HN 0.438 nan 8.230 nan 0.000 0.418 166 V N 5.741 125.751 119.914 0.160 0.000 2.394 166 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 166 V C -0.219 175.942 176.094 0.113 0.000 1.031 166 V CA -0.667 61.715 62.300 0.136 0.000 0.881 166 V CB 1.693 33.566 31.823 0.083 0.000 0.982 166 V HN 0.546 nan 8.190 nan 0.000 0.451 167 V N 8.445 128.416 119.914 0.095 0.000 2.320 167 V HA 0.269 4.389 4.120 -0.000 0.000 0.265 167 V C -2.109 173.934 176.094 -0.085 0.000 1.048 167 V CA -1.704 60.487 62.300 -0.183 0.000 0.865 167 V CB 1.128 32.815 31.823 -0.227 0.000 1.043 167 V HN 0.762 nan 8.190 nan 0.000 0.474 168 P HA -0.044 nan 4.420 nan 0.000 0.269 168 P C -0.238 177.137 177.300 0.126 0.000 1.215 168 P CA -0.344 62.807 63.100 0.085 0.000 0.780 168 P CB 0.549 32.313 31.700 0.106 0.000 0.898 169 W N 5.386 126.678 121.300 -0.014 0.000 2.585 169 W HA 0.326 4.986 4.660 -0.000 0.000 0.337 169 W C -1.455 175.043 176.519 -0.035 0.000 1.226 169 W CA -0.113 57.200 57.345 -0.054 0.000 1.463 169 W CB -0.074 29.322 29.460 -0.107 0.000 1.458 169 W HN 0.267 nan 8.180 nan 0.000 0.458 170 I N 6.656 126.973 120.570 -0.422 0.000 2.437 170 I HA 0.125 4.295 4.170 -0.000 0.000 0.279 170 I C -0.075 175.669 176.117 -0.622 0.000 1.028 170 I CA -0.089 61.003 61.300 -0.347 0.000 1.142 170 I CB 1.438 39.405 38.000 -0.056 0.000 1.266 170 I HN 0.200 nan 8.210 nan 0.000 0.461 171 S N 3.522 118.777 115.700 -0.741 0.000 2.607 171 S HA 0.730 5.200 4.470 -0.000 0.000 0.273 171 S C 0.499 174.887 174.600 -0.352 0.000 1.148 171 S CA 0.157 57.943 58.200 -0.690 0.000 0.833 171 S CB 1.896 64.378 63.200 -1.196 0.000 1.130 171 S HN 0.580 nan 8.310 nan 0.000 0.470 172 A N 1.964 124.623 122.820 -0.269 0.000 1.855 172 A HA 0.290 4.610 4.320 -0.000 0.000 0.213 172 A C 1.113 178.667 177.584 -0.050 0.000 1.195 172 A CA 1.265 53.224 52.037 -0.129 0.000 0.610 172 A CB -1.146 17.789 19.000 -0.108 0.000 0.837 172 A HN 1.342 nan 8.150 nan 0.000 0.444 173 S N -1.063 114.614 115.700 -0.040 0.000 2.610 173 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 173 S C 0.508 175.182 174.600 0.123 0.000 1.274 173 S CA 0.048 58.285 58.200 0.062 0.000 1.023 173 S CB 1.447 64.720 63.200 0.121 0.000 0.962 173 S HN 0.322 nan 8.310 nan 0.000 0.523 174 Q N 0.468 120.336 119.800 0.115 0.000 2.224 174 Q HA 0.084 4.424 4.340 -0.000 0.000 0.203 174 Q C -0.937 174.935 176.000 -0.214 0.000 0.970 174 Q CA 1.528 57.344 55.803 0.021 0.000 0.865 174 Q CB -0.217 28.494 28.738 -0.045 0.000 0.922 174 Q HN 0.800 nan 8.270 nan 0.000 0.445 175 Y N -1.191 119.095 120.300 -0.025 0.000 2.605 175 Y HA 0.607 5.157 4.550 -0.000 0.000 0.343 175 Y C -0.223 175.590 175.900 -0.145 0.000 1.036 175 Y CA -1.180 56.810 58.100 -0.183 0.000 1.065 175 Y CB 1.755 40.001 38.460 -0.357 0.000 1.288 175 Y HN -0.284 nan 8.280 nan 0.000 0.481 176 R N 0.222 120.687 120.500 -0.057 0.000 2.837 176 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 176 R C -1.758 174.595 176.300 0.089 0.000 0.993 176 R CA -1.058 55.003 56.100 -0.066 0.000 0.931 176 R CB 1.718 31.933 30.300 -0.142 0.000 1.206 176 R HN 0.419 nan 8.270 nan 0.000 0.474 177 F N 0.382 120.536 119.950 0.339 0.000 2.399 177 F HA 0.065 4.592 4.527 -0.000 0.000 0.342 177 F C 1.942 178.071 175.800 0.548 0.000 1.106 177 F CA 0.139 58.395 58.000 0.426 0.000 1.196 177 F CB 1.363 40.552 39.000 0.316 0.000 1.163 177 F HN 0.635 nan 8.300 nan 0.000 0.547 178 T N -2.140 112.836 114.554 0.704 0.000 2.904 178 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 178 T C 1.098 175.987 174.700 0.315 0.000 1.059 178 T CA 0.767 63.148 62.100 0.468 0.000 1.137 178 T CB -0.426 68.633 68.868 0.319 0.000 0.879 178 T HN 0.513 nan 8.240 nan 0.000 0.467 179 T N 3.235 117.977 114.554 0.313 0.000 2.918 179 T HA 0.308 4.658 4.350 -0.000 0.000 0.302 179 T C -2.705 172.118 174.700 0.205 0.000 1.045 179 T CA -1.707 60.505 62.100 0.188 0.000 1.114 179 T CB 0.344 69.278 68.868 0.110 0.000 0.965 179 T HN 0.060 nan 8.240 nan 0.000 0.540 180 P HA 0.179 nan 4.420 nan 0.000 0.257 180 P C -1.260 176.121 177.300 0.134 0.000 1.189 180 P CA 0.304 63.493 63.100 0.149 0.000 0.780 180 P CB 0.176 31.947 31.700 0.118 0.000 0.772 181 D N 1.697 122.207 120.400 0.183 0.000 2.863 181 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 181 D C 0.906 177.323 176.300 0.194 0.000 1.211 181 D CA -0.551 53.556 54.000 0.178 0.000 0.888 181 D CB 1.034 41.986 40.800 0.254 0.000 1.483 181 D HN 0.068 nan 8.370 nan 0.000 0.533 182 T N 2.024 116.674 114.554 0.159 0.000 2.624 182 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 182 T C 1.636 176.433 174.700 0.162 0.000 1.041 182 T CA 1.528 63.713 62.100 0.142 0.000 1.159 182 T CB -0.753 68.192 68.868 0.128 0.000 0.863 182 T HN 0.609 nan 8.240 nan 0.000 0.434 183 Y N 3.051 123.410 120.300 0.099 0.000 2.207 183 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 183 Y C 2.258 178.213 175.900 0.093 0.000 1.156 183 Y CA 1.396 59.552 58.100 0.093 0.000 1.182 183 Y CB -0.294 38.236 38.460 0.116 0.000 0.979 183 Y HN 0.326 nan 8.280 nan 0.000 0.521 184 S N -0.607 115.167 115.700 0.123 0.000 2.575 184 S HA 0.208 4.678 4.470 -0.000 0.000 0.237 184 S C 0.290 174.930 174.600 0.067 0.000 0.975 184 S CA -0.181 58.030 58.200 0.019 0.000 0.960 184 S CB -0.907 62.428 63.200 0.226 0.000 0.822 184 S HN 0.344 nan 8.310 nan 0.000 0.472 185 S N 1.151 116.882 115.700 0.052 0.000 2.537 185 S HA 0.556 5.026 4.470 -0.000 0.000 0.286 185 S C 0.981 175.576 174.600 -0.007 0.000 1.299 185 S CA -0.252 57.983 58.200 0.058 0.000 1.067 185 S CB 1.182 64.391 63.200 0.016 0.000 0.864 185 S HN 0.571 nan 8.310 nan 0.000 0.494 186 A N 2.702 125.566 122.820 0.073 0.000 2.275 186 A HA 0.620 4.940 4.320 -0.000 0.000 0.212 186 A C 1.298 178.925 177.584 0.072 0.000 1.201 186 A CA 0.354 52.439 52.037 0.080 0.000 0.843 186 A CB -0.998 18.184 19.000 0.304 0.000 0.873 186 A HN 2.078 nan 8.150 nan 0.000 0.492 187 G N -1.921 106.786 108.800 -0.154 0.000 2.409 187 G HA2 0.091 4.051 3.960 -0.000 0.000 0.421 187 G HA3 0.091 4.051 3.960 -0.000 0.000 0.421 187 G C -0.804 173.817 174.900 -0.464 0.000 1.259 187 G CA -0.458 44.443 45.100 -0.331 0.000 1.011 187 G HN 0.512 nan 8.290 nan 0.000 0.497 188 Y N -1.228 119.158 120.300 0.144 0.000 2.605 188 Y HA 0.816 5.366 4.550 -0.000 0.000 0.343 188 Y C 0.549 176.561 175.900 0.187 0.000 1.036 188 Y CA -1.112 57.078 58.100 0.150 0.000 1.065 188 Y CB 2.009 40.519 38.460 0.084 0.000 1.288 188 Y HN 0.558 nan 8.280 nan 0.000 0.481 189 I N 1.940 122.695 120.570 0.309 0.000 2.447 189 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 189 I C -0.861 175.307 176.117 0.086 0.000 1.023 189 I CA -0.488 60.919 61.300 0.177 0.000 1.083 189 I CB 2.001 40.017 38.000 0.026 0.000 1.245 189 I HN 0.781 nan 8.210 nan 0.000 0.434 190 T N 1.942 116.484 114.554 -0.021 0.000 2.907 190 T HA 0.529 4.878 4.350 -0.000 0.000 0.292 190 T C -0.866 173.510 174.700 -0.539 0.000 1.043 190 T CA -0.757 61.164 62.100 -0.298 0.000 1.003 190 T CB 2.015 70.864 68.868 -0.032 0.000 1.084 190 T HN 0.602 nan 8.240 nan 0.000 0.483 191 C N 2.720 121.359 119.300 -1.102 0.000 2.441 191 C HA 0.899 5.359 4.460 -0.000 0.000 0.318 191 C C -1.762 172.678 174.990 -0.916 0.000 1.222 191 C CA -0.623 57.838 59.018 -0.928 0.000 1.474 191 C CB -0.395 26.508 27.740 -1.394 0.000 2.125 191 C HN 0.913 nan 8.230 nan 0.000 0.479 192 W N 2.911 124.026 121.300 -0.308 0.000 3.031 192 W HA 0.519 5.179 4.660 -0.000 0.000 0.337 192 W C -1.097 175.306 176.519 -0.194 0.000 1.187 192 W CA -0.720 56.505 57.345 -0.200 0.000 1.166 192 W CB 0.437 29.828 29.460 -0.115 0.000 1.437 192 W HN 0.538 nan 8.180 nan 0.000 0.551 193 Y N 1.940 122.348 120.300 0.180 0.000 2.402 193 Y HA 0.068 4.618 4.550 -0.000 0.000 0.333 193 Y C 1.550 177.501 175.900 0.085 0.000 1.076 193 Y CA 0.294 58.450 58.100 0.094 0.000 1.299 193 Y CB 1.081 39.585 38.460 0.073 0.000 1.197 193 Y HN 0.466 nan 8.280 nan 0.000 0.517 194 Q N 1.872 121.772 119.800 0.165 0.000 2.107 194 Q HA -0.036 4.304 4.340 -0.000 0.000 0.195 194 Q C 1.269 177.323 176.000 0.090 0.000 0.964 194 Q CA 1.993 57.854 55.803 0.097 0.000 0.833 194 Q CB 0.177 28.950 28.738 0.058 0.000 0.910 194 Q HN 0.859 nan 8.270 nan 0.000 0.465 195 T N -2.406 112.207 114.554 0.097 0.000 2.709 195 T HA 0.410 4.760 4.350 -0.000 0.000 0.174 195 T C -0.036 174.724 174.700 0.100 0.000 0.774 195 T CA -0.003 62.137 62.100 0.066 0.000 1.309 195 T CB -0.174 68.707 68.868 0.022 0.000 2.586 195 T HN 0.208 nan 8.240 nan 0.000 0.401 196 N N -0.807 117.950 118.700 0.095 0.000 2.961 196 N HA 0.371 5.111 4.740 -0.000 0.000 0.245 196 N C -2.322 173.282 175.510 0.157 0.000 1.404 196 N CA -0.950 52.160 53.050 0.101 0.000 0.880 196 N CB 1.306 39.798 38.487 0.008 0.000 1.461 196 N HN 0.459 nan 8.380 nan 0.000 0.510 197 F N 2.443 122.413 119.950 0.033 0.000 2.471 197 F HA 0.557 5.084 4.527 -0.000 0.000 0.365 197 F C -0.826 174.980 175.800 0.009 0.000 1.095 197 F CA -0.053 57.980 58.000 0.055 0.000 1.174 197 F CB 0.203 39.283 39.000 0.134 0.000 1.105 197 F HN 0.144 nan 8.300 nan 0.000 0.535 198 V N 7.172 127.032 119.914 -0.090 0.000 2.656 198 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 198 V C -0.587 175.426 176.094 -0.135 0.000 1.051 198 V CA -0.712 61.572 62.300 -0.026 0.000 0.893 198 V CB 1.624 33.424 31.823 -0.037 0.000 0.999 198 V HN 0.750 nan 8.190 nan 0.000 0.426 199 V N 2.343 122.256 119.914 -0.001 0.000 3.130 199 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 199 V C -2.816 173.293 176.094 0.026 0.000 1.158 199 V CA -2.062 60.236 62.300 -0.003 0.000 1.029 199 V CB 1.665 33.543 31.823 0.093 0.000 1.057 199 V HN 0.717 nan 8.190 nan 0.000 0.436 200 P HA 0.549 nan 4.420 nan 0.000 0.282 200 P C -2.805 174.515 177.300 0.034 0.000 1.287 200 P CA -1.639 61.473 63.100 0.020 0.000 0.792 200 P CB -0.239 31.469 31.700 0.013 0.000 1.163 201 P HA 0.022 nan 4.420 nan 0.000 0.272 201 P C -0.297 177.022 177.300 0.033 0.000 1.240 201 P CA 0.074 63.193 63.100 0.031 0.000 0.791 201 P CB 0.110 31.824 31.700 0.022 0.000 0.978 202 N N -1.917 116.803 118.700 0.034 0.000 2.735 202 N HA -0.104 4.636 4.740 -0.000 0.000 0.248 202 N C -0.766 174.769 175.510 0.040 0.000 1.083 202 N CA 1.166 54.235 53.050 0.033 0.000 0.703 202 N CB -1.895 36.607 38.487 0.025 0.000 1.005 202 N HN 0.473 nan 8.380 nan 0.000 0.550 203 T N 0.935 115.522 114.554 0.055 0.000 2.886 203 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 203 T C -2.425 172.333 174.700 0.098 0.000 1.012 203 T CA -1.041 61.101 62.100 0.070 0.000 0.982 203 T CB 2.837 71.746 68.868 0.070 0.000 1.018 203 T HN -0.124 nan 8.240 nan 0.000 0.451 204 P HA 0.055 nan 4.420 nan 0.000 0.261 204 P C 0.264 177.677 177.300 0.188 0.000 1.173 204 P CA 0.002 63.169 63.100 0.111 0.000 0.760 204 P CB 0.525 32.282 31.700 0.096 0.000 0.783 205 N N 0.561 119.337 118.700 0.126 0.000 2.370 205 N HA 0.017 4.757 4.740 -0.000 0.000 0.198 205 N C 0.365 175.808 175.510 -0.113 0.000 1.156 205 N CA 0.454 53.566 53.050 0.103 0.000 0.839 205 N CB 0.198 38.701 38.487 0.026 0.000 0.989 205 N HN 0.581 nan 8.380 nan 0.000 0.468 206 T N -2.933 111.611 114.554 -0.016 0.000 2.883 206 T HA 0.836 5.186 4.350 -0.000 0.000 0.301 206 T C -0.988 173.786 174.700 0.122 0.000 1.158 206 T CA -0.915 61.104 62.100 -0.135 0.000 1.007 206 T CB 2.703 71.515 68.868 -0.093 0.000 1.186 206 T HN -0.003 nan 8.240 nan 0.000 0.499 207 A N 1.129 124.043 122.820 0.156 0.000 2.606 207 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 207 A C -1.056 176.566 177.584 0.062 0.000 1.082 207 A CA -0.930 51.188 52.037 0.135 0.000 0.685 207 A CB 1.497 20.622 19.000 0.208 0.000 1.284 207 A HN 0.770 nan 8.150 nan 0.000 0.408 208 E N 0.342 120.516 120.200 -0.042 0.000 2.239 208 E HA 0.636 4.986 4.350 -0.000 0.000 0.261 208 E C -0.731 175.883 176.600 0.023 0.000 1.016 208 E CA -0.523 55.884 56.400 0.011 0.000 0.882 208 E CB 1.875 31.577 29.700 0.004 0.000 1.190 208 E HN 0.709 nan 8.360 nan 0.000 0.415 209 M N 1.470 121.151 119.600 0.135 0.000 2.378 209 M HA 0.379 4.859 4.480 -0.000 0.000 0.289 209 M C -1.949 174.466 176.300 0.191 0.000 1.136 209 M CA -0.539 54.920 55.300 0.265 0.000 0.917 209 M CB 1.460 34.312 32.600 0.420 0.000 1.669 209 M HN 0.370 nan 8.290 nan 0.000 0.461 210 L N 3.392 124.725 121.223 0.182 0.000 2.331 210 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 210 L C -1.187 175.621 176.870 -0.104 0.000 1.022 210 L CA -0.833 53.979 54.840 -0.047 0.000 0.812 210 L CB 2.003 43.949 42.059 -0.188 0.000 1.257 210 L HN 0.780 nan 8.230 nan 0.000 0.435 211 C N 2.170 121.278 119.300 -0.320 0.000 2.345 211 C HA 0.693 5.153 4.460 -0.000 0.000 0.323 211 C C -0.334 174.328 174.990 -0.548 0.000 1.276 211 C CA -0.908 57.915 59.018 -0.325 0.000 1.543 211 C CB 0.346 28.020 27.740 -0.109 0.000 2.211 211 C HN 0.418 nan 8.230 nan 0.000 0.493 212 F N 1.606 121.361 119.950 -0.325 0.000 2.575 212 F HA 0.854 5.381 4.527 -0.000 0.000 0.330 212 F C 0.142 175.729 175.800 -0.356 0.000 1.056 212 F CA -1.095 56.741 58.000 -0.274 0.000 0.964 212 F CB 1.221 40.071 39.000 -0.250 0.000 1.258 212 F HN 0.365 nan 8.300 nan 0.000 0.484 213 V N 1.037 120.854 119.914 -0.161 0.000 2.932 213 V HA 0.834 4.954 4.120 -0.000 0.000 0.307 213 V C -1.281 174.596 176.094 -0.361 0.000 1.147 213 V CA -0.201 61.829 62.300 -0.450 0.000 0.951 213 V CB 2.122 33.582 31.823 -0.605 0.000 1.031 213 V HN 1.072 nan 8.190 nan 0.000 0.426 214 S N 3.539 118.978 115.700 -0.435 0.000 2.636 214 S HA 0.849 5.319 4.470 -0.000 0.000 0.268 214 S C -0.348 173.990 174.600 -0.437 0.000 1.159 214 S CA -0.256 57.721 58.200 -0.373 0.000 0.815 214 S CB 1.262 64.309 63.200 -0.255 0.000 1.130 214 S HN 1.700 nan 8.310 nan 0.000 0.471 215 G N -0.503 108.023 108.800 -0.457 0.000 2.389 215 G HA2 0.548 4.508 3.960 -0.000 0.000 0.328 215 G HA3 0.548 4.508 3.960 -0.000 0.000 0.328 215 G C -0.028 174.781 174.900 -0.152 0.000 1.133 215 G CA -0.658 44.176 45.100 -0.442 0.000 0.891 215 G HN 0.943 nan 8.290 nan 0.000 0.485 216 C N 0.307 119.590 119.300 -0.027 0.000 2.574 216 C HA 0.258 4.718 4.460 -0.000 0.000 0.335 216 C C 2.423 177.440 174.990 0.045 0.000 1.493 216 C CA -0.412 58.611 59.018 0.010 0.000 2.217 216 C CB 1.332 29.093 27.740 0.036 0.000 2.056 216 C HN 0.944 nan 8.230 nan 0.000 0.607 217 K N 0.927 121.339 120.400 0.021 0.000 2.281 217 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 217 K C 0.636 177.244 176.600 0.012 0.000 1.046 217 K CA 2.320 58.615 56.287 0.014 0.000 0.938 217 K CB -0.352 32.148 32.500 -0.001 0.000 0.737 217 K HN 0.788 nan 8.250 nan 0.000 0.458 218 D N 0.105 120.515 120.400 0.015 0.000 2.339 218 D HA -0.052 4.588 4.640 -0.000 0.000 0.217 218 D C 0.085 176.347 176.300 -0.064 0.000 1.050 218 D CA -0.523 53.449 54.000 -0.046 0.000 0.856 218 D CB -0.419 40.336 40.800 -0.075 0.000 0.922 218 D HN 0.166 nan 8.370 nan 0.000 0.518 219 F N 1.418 121.308 119.950 -0.099 0.000 2.529 219 F HA 0.273 4.800 4.527 -0.000 0.000 0.365 219 F C -0.201 175.537 175.800 -0.103 0.000 1.102 219 F CA -0.521 57.430 58.000 -0.081 0.000 1.271 219 F CB 0.695 39.673 39.000 -0.036 0.000 1.120 219 F HN 0.088 nan 8.300 nan 0.000 0.579 220 C N 7.727 126.495 119.300 -0.886 0.000 3.090 220 C HA 0.654 5.114 4.460 -0.000 0.000 0.347 220 C C -1.354 173.257 174.990 -0.631 0.000 1.147 220 C CA -1.033 57.633 59.018 -0.587 0.000 1.305 220 C CB 0.202 27.745 27.740 -0.329 0.000 1.692 220 C HN 0.854 nan 8.230 nan 0.000 0.506 221 L N 4.466 125.382 121.223 -0.511 0.000 2.333 221 L HA 0.795 5.135 4.340 -0.000 0.000 0.269 221 L C -0.062 176.595 176.870 -0.356 0.000 1.010 221 L CA -0.605 53.961 54.840 -0.456 0.000 0.818 221 L CB 1.805 43.381 42.059 -0.805 0.000 1.306 221 L HN 0.740 nan 8.230 nan 0.000 0.430 222 R N 2.456 122.916 120.500 -0.068 0.000 2.707 222 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 222 R C -1.033 175.363 176.300 0.160 0.000 1.011 222 R CA -0.811 55.310 56.100 0.034 0.000 0.893 222 R CB 1.863 32.081 30.300 -0.135 0.000 1.233 222 R HN 0.699 nan 8.270 nan 0.000 0.464 223 M N 2.585 122.249 119.600 0.106 0.000 3.958 223 M HA -0.169 4.311 4.480 -0.000 0.000 0.158 223 M C -1.196 175.119 176.300 0.024 0.000 1.517 223 M CA 0.656 55.949 55.300 -0.011 0.000 1.070 223 M CB -0.493 31.942 32.600 -0.275 0.000 1.339 223 M HN 0.777 nan 8.290 nan 0.000 0.286 224 A N 5.140 127.928 122.820 -0.053 0.000 2.540 224 A HA 0.510 4.830 4.320 -0.000 0.000 0.239 224 A C 0.338 177.799 177.584 -0.205 0.000 1.061 224 A CA 0.933 52.751 52.037 -0.366 0.000 0.758 224 A CB 0.293 19.084 19.000 -0.348 0.000 0.991 224 A HN 0.862 nan 8.150 nan 0.000 0.502 225 R N 1.474 121.852 120.500 -0.203 0.000 2.781 225 R HA 0.544 4.884 4.340 -0.000 0.000 0.269 225 R C -1.613 174.670 176.300 -0.028 0.000 1.025 225 R CA -0.969 55.082 56.100 -0.082 0.000 0.914 225 R CB 1.028 31.301 30.300 -0.044 0.000 1.236 225 R HN 0.485 nan 8.270 nan 0.000 0.465 226 D N 0.933 121.328 120.400 -0.008 0.000 2.341 226 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 226 D C -0.430 175.816 176.300 -0.089 0.000 1.106 226 D CA 0.239 54.251 54.000 0.020 0.000 0.905 226 D CB 1.895 42.708 40.800 0.021 0.000 1.202 226 D HN 0.426 nan 8.370 nan 0.000 0.426 227 T N 0.260 114.664 114.554 -0.250 0.000 2.913 227 T HA 0.043 4.393 4.350 -0.000 0.000 0.297 227 T C 0.764 175.369 174.700 -0.157 0.000 1.029 227 T CA -0.612 61.262 62.100 -0.376 0.000 1.104 227 T CB 0.528 68.921 68.868 -0.792 0.000 0.964 227 T HN 0.368 nan 8.240 nan 0.000 0.532 228 D N 3.567 123.898 120.400 -0.116 0.000 2.395 228 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 228 D C 1.388 177.672 176.300 -0.025 0.000 1.110 228 D CA 0.019 53.991 54.000 -0.047 0.000 0.835 228 D CB 0.016 40.803 40.800 -0.022 0.000 0.965 228 D HN 0.467 nan 8.370 nan 0.000 0.505 229 L N -0.068 121.129 121.223 -0.045 0.000 2.611 229 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 229 L C 0.374 177.292 176.870 0.080 0.000 1.137 229 L CA 0.152 54.996 54.840 0.006 0.000 0.901 229 L CB -0.291 41.754 42.059 -0.024 0.000 1.098 229 L HN 0.176 nan 8.230 nan 0.000 0.456 230 H N 1.114 120.157 119.070 -0.046 0.000 3.086 230 H HA 0.366 4.922 4.556 -0.000 0.000 0.353 230 H C -1.452 173.868 175.328 -0.013 0.000 1.134 230 H CA -0.603 55.434 56.048 -0.018 0.000 1.248 230 H CB 2.213 31.971 29.762 -0.006 0.000 1.878 230 H HN 0.091 nan 8.280 nan 0.000 0.527 231 K N 2.722 122.839 120.400 -0.471 0.000 2.439 231 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 231 K C -1.195 175.246 176.600 -0.265 0.000 1.032 231 K CA -1.128 55.019 56.287 -0.233 0.000 0.882 231 K CB 2.627 35.042 32.500 -0.143 0.000 1.420 231 K HN 0.415 nan 8.250 nan 0.000 0.455 232 Q N 1.060 120.803 119.800 -0.095 0.000 2.337 232 Q HA 0.178 4.518 4.340 -0.000 0.000 0.264 232 Q C -0.743 175.235 176.000 -0.037 0.000 1.007 232 Q CA -0.452 55.322 55.803 -0.048 0.000 0.727 232 Q CB 1.601 30.348 28.738 0.016 0.000 1.256 232 Q HN 0.870 nan 8.270 nan 0.000 0.467 233 T N -0.142 114.387 114.554 -0.043 0.000 3.086 233 T HA 0.491 4.841 4.350 -0.000 0.000 0.250 233 T C 0.556 175.246 174.700 -0.017 0.000 1.074 233 T CA 0.325 62.407 62.100 -0.030 0.000 0.988 233 T CB 0.616 69.462 68.868 -0.036 0.000 0.988 233 T HN 0.517 nan 8.240 nan 0.000 0.530 234 G N 1.488 110.281 108.800 -0.011 0.000 2.600 234 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 234 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 234 G C -3.248 171.654 174.900 0.003 0.000 1.408 234 G CA -1.283 43.815 45.100 -0.004 0.000 0.782 234 G HN 0.032 nan 8.290 nan 0.000 0.482 235 P HA 0.423 nan 4.420 nan 0.000 0.272 235 P C -0.549 176.759 177.300 0.012 0.000 1.223 235 P CA -0.187 62.918 63.100 0.009 0.000 0.784 235 P CB 1.154 32.858 31.700 0.007 0.000 0.923 236 I N 1.917 122.497 120.570 0.017 0.000 2.312 236 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 236 I C 1.115 177.240 176.117 0.015 0.000 1.008 236 I CA -0.249 61.063 61.300 0.020 0.000 1.226 236 I CB 1.232 39.249 38.000 0.028 0.000 1.371 236 I HN 0.384 nan 8.210 nan 0.000 0.468 237 T N 1.896 116.457 114.554 0.012 0.000 2.937 237 T HA 0.415 4.765 4.350 -0.000 0.000 0.283 237 T C -0.230 174.475 174.700 0.009 0.000 1.012 237 T CA -0.712 61.394 62.100 0.009 0.000 0.997 237 T CB 1.921 70.793 68.868 0.007 0.000 1.136 237 T HN 0.565 nan 8.240 nan 0.000 0.551 238 Q N 0.000 119.804 119.800 0.007 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481