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 1na1_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPTTTLPGS GQFLTTDDRQ SPSALPNYEP TPRIHIPGKV HNLLEIIQVD DATA SEQUENCE TLIPMNNTHT KDEVNSYLIP LNANRQNEQV FGTNLFIGDG VFKTTLLGEI DATA SEQUENCE VQYYTHWSGS LRFSLMYTGP ALSSAKLILA YTPPGARGPQ DRREAMLGTH DATA SEQUENCE VVWDIGLQST IVMTIPWTSG VQFRYTDPDT YTSAGFLSCW YQTSLILPPE DATA SEQUENCE TTGQVYLLSF ISACPDFKLR LMKDTQTISQ TVALTE 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 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 L N 3.897 125.121 121.223 0.002 0.000 2.433 2 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 2 L C -1.795 175.077 176.870 0.003 0.000 1.128 2 L CA -1.453 53.389 54.840 0.002 0.000 0.875 2 L CB 0.185 42.246 42.059 0.003 0.000 1.171 2 L HN 0.277 nan 8.230 nan 0.000 0.463 3 P HA 0.254 nan 4.420 nan 0.000 0.267 3 P C -0.964 176.338 177.300 0.003 0.000 1.209 3 P CA -0.069 63.033 63.100 0.003 0.000 0.763 3 P CB 0.545 32.247 31.700 0.002 0.000 0.816 4 T N -0.727 113.829 114.554 0.003 0.000 2.887 4 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 4 T C -0.645 174.057 174.700 0.004 0.000 1.087 4 T CA -0.722 61.380 62.100 0.004 0.000 1.009 4 T CB 1.600 70.471 68.868 0.004 0.000 1.203 4 T HN 0.121 nan 8.240 nan 0.000 0.518 5 T N 2.141 116.698 114.554 0.004 0.000 3.050 5 T HA 0.522 4.872 4.350 -0.000 0.000 0.310 5 T C -0.157 174.547 174.700 0.005 0.000 0.978 5 T CA -0.719 61.384 62.100 0.004 0.000 1.013 5 T CB 1.046 69.917 68.868 0.004 0.000 1.000 5 T HN 1.056 nan 8.240 nan 0.000 0.447 6 T N 2.955 117.513 114.554 0.006 0.000 2.870 6 T HA 0.595 4.945 4.350 -0.000 0.000 0.300 6 T C 0.353 175.057 174.700 0.007 0.000 0.989 6 T CA -0.654 61.450 62.100 0.007 0.000 1.139 6 T CB 0.206 69.078 68.868 0.007 0.000 0.920 6 T HN 0.362 nan 8.240 nan 0.000 0.537 7 L N 3.837 125.064 121.223 0.008 0.000 2.416 7 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 7 L C -1.692 175.183 176.870 0.009 0.000 1.093 7 L CA -2.794 52.051 54.840 0.008 0.000 0.801 7 L CB 0.687 42.751 42.059 0.008 0.000 1.191 7 L HN 0.513 nan 8.230 nan 0.000 0.459 8 P HA 0.076 nan 4.420 nan 0.000 0.267 8 P C 0.467 177.773 177.300 0.010 0.000 1.205 8 P CA 0.525 63.630 63.100 0.008 0.000 0.765 8 P CB 1.094 32.798 31.700 0.006 0.000 0.828 9 G N 1.785 110.592 108.800 0.013 0.000 2.284 9 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.201 9 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.201 9 G C 0.260 175.173 174.900 0.022 0.000 0.998 9 G CA -0.217 44.893 45.100 0.016 0.000 0.651 9 G HN 0.580 nan 8.290 nan 0.000 0.489 10 S N 0.740 116.451 115.700 0.019 0.000 2.558 10 S HA 0.404 4.874 4.470 -0.000 0.000 0.293 10 S C 1.672 176.288 174.600 0.026 0.000 1.292 10 S CA 1.566 59.779 58.200 0.021 0.000 1.063 10 S CB 0.954 64.163 63.200 0.016 0.000 0.831 10 S HN 2.152 nan 8.310 nan 0.000 0.499 11 G N 1.951 110.770 108.800 0.032 0.000 2.225 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 11 G C 0.059 174.995 174.900 0.060 0.000 0.988 11 G CA 0.381 45.503 45.100 0.036 0.000 0.625 11 G HN 0.899 nan 8.290 nan 0.000 0.527 12 Q N -0.600 119.240 119.800 0.067 0.000 2.354 12 Q HA 0.611 4.951 4.340 -0.000 0.000 0.244 12 Q C -0.409 175.694 176.000 0.172 0.000 0.969 12 Q CA -0.650 55.209 55.803 0.093 0.000 0.885 12 Q CB 0.966 29.736 28.738 0.054 0.000 1.241 12 Q HN 0.639 nan 8.270 nan 0.000 0.461 13 F N 3.536 123.485 119.950 -0.001 0.000 2.359 13 F HA 0.351 4.878 4.527 -0.000 0.000 0.369 13 F C -1.840 173.959 175.800 -0.002 0.000 1.084 13 F CA -1.962 56.037 58.000 -0.002 0.000 1.096 13 F CB 0.832 39.831 39.000 -0.002 0.000 1.335 13 F HN 0.567 nan 8.300 nan 0.000 0.457 14 L N 7.021 128.161 121.223 -0.138 0.000 2.261 14 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 14 L C 1.390 178.005 176.870 -0.426 0.000 1.059 14 L CA 0.246 54.920 54.840 -0.276 0.000 0.816 14 L CB 0.558 42.560 42.059 -0.096 0.000 1.191 14 L HN 0.751 nan 8.230 nan 0.000 0.431 15 T N -0.561 113.591 114.554 -0.669 0.000 2.946 15 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 15 T C 1.354 175.952 174.700 -0.169 0.000 1.104 15 T CA 1.764 63.565 62.100 -0.498 0.000 1.114 15 T CB -0.354 68.280 68.868 -0.390 0.000 0.867 15 T HN 0.621 nan 8.240 nan 0.000 0.513 16 T N 0.655 115.126 114.554 -0.138 0.000 3.022 16 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 16 T C 0.421 175.105 174.700 -0.026 0.000 1.060 16 T CA -0.321 61.740 62.100 -0.065 0.000 1.013 16 T CB -0.256 68.572 68.868 -0.067 0.000 0.982 16 T HN 0.412 nan 8.240 nan 0.000 0.508 17 D N 2.216 122.605 120.400 -0.018 0.000 2.423 17 D HA 0.070 4.709 4.640 -0.000 0.000 0.238 17 D C -0.448 175.873 176.300 0.034 0.000 1.142 17 D CA 0.120 54.129 54.000 0.014 0.000 0.884 17 D CB 0.824 41.644 40.800 0.033 0.000 1.199 17 D HN 0.078 nan 8.370 nan 0.000 0.438 18 D N 2.246 122.663 120.400 0.029 0.000 2.432 18 D HA 0.215 4.855 4.640 -0.000 0.000 0.265 18 D C -0.730 175.588 176.300 0.031 0.000 1.160 18 D CA -0.651 53.368 54.000 0.031 0.000 0.911 18 D CB 0.114 40.927 40.800 0.023 0.000 1.052 18 D HN 0.113 nan 8.370 nan 0.000 0.508 19 R N 1.690 122.212 120.500 0.037 0.000 2.960 19 R HA 0.512 4.852 4.340 -0.000 0.000 0.249 19 R C 0.083 176.398 176.300 0.026 0.000 1.192 19 R CA -0.793 55.325 56.100 0.030 0.000 1.035 19 R CB 0.183 30.503 30.300 0.033 0.000 1.234 19 R HN 0.364 nan 8.270 nan 0.000 0.493 20 Q N 0.500 120.312 119.800 0.021 0.000 2.312 20 Q HA 0.489 4.829 4.340 -0.000 0.000 0.236 20 Q C -0.564 175.444 176.000 0.013 0.000 0.965 20 Q CA -0.243 55.570 55.803 0.016 0.000 0.894 20 Q CB 1.467 30.213 28.738 0.014 0.000 1.225 20 Q HN 0.711 nan 8.270 nan 0.000 0.478 21 S N 0.167 115.872 115.700 0.009 0.000 2.537 21 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 21 S C -2.628 171.972 174.600 -0.000 0.000 1.148 21 S CA -1.360 56.841 58.200 0.002 0.000 0.868 21 S CB 0.820 64.018 63.200 -0.003 0.000 1.115 21 S HN 0.546 nan 8.310 nan 0.000 0.461 22 P HA 0.254 nan 4.420 nan 0.000 0.269 22 P C -0.422 176.875 177.300 -0.005 0.000 1.209 22 P CA -0.148 62.950 63.100 -0.003 0.000 0.776 22 P CB 0.676 32.373 31.700 -0.006 0.000 0.876 23 S N 0.647 116.347 115.700 0.000 0.000 2.489 23 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 23 S C 1.300 175.895 174.600 -0.009 0.000 1.230 23 S CA -0.120 58.080 58.200 -0.001 0.000 1.053 23 S CB 0.312 63.520 63.200 0.014 0.000 0.955 23 S HN 0.537 nan 8.310 nan 0.000 0.488 24 A N 5.139 127.945 122.820 -0.023 0.000 2.119 24 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 24 A C 0.743 178.308 177.584 -0.032 0.000 1.153 24 A CA 0.692 52.711 52.037 -0.031 0.000 0.692 24 A CB -0.266 18.707 19.000 -0.044 0.000 0.799 24 A HN 0.786 nan 8.150 nan 0.000 0.458 25 L N 1.771 122.975 121.223 -0.030 0.000 2.502 25 L HA 0.276 4.616 4.340 -0.000 0.000 0.247 25 L C -2.529 174.370 176.870 0.048 0.000 1.180 25 L CA -1.768 53.060 54.840 -0.019 0.000 0.956 25 L CB 1.079 43.067 42.059 -0.117 0.000 1.282 25 L HN 0.096 nan 8.230 nan 0.000 0.470 26 P HA 0.066 nan 4.420 nan 0.000 0.268 26 P C -0.158 177.188 177.300 0.076 0.000 1.205 26 P CA 0.299 63.430 63.100 0.052 0.000 0.771 26 P CB 0.719 32.437 31.700 0.030 0.000 0.858 27 N N -2.045 116.698 118.700 0.072 0.000 2.828 27 N HA -0.277 4.463 4.740 -0.000 0.000 0.248 27 N C -0.279 175.282 175.510 0.085 0.000 1.044 27 N CA 0.476 53.562 53.050 0.060 0.000 0.851 27 N CB -2.037 36.474 38.487 0.040 0.000 1.136 27 N HN 0.542 nan 8.380 nan 0.000 0.572 28 Y N 2.207 122.507 120.300 -0.001 0.000 2.411 28 Y HA 0.198 4.748 4.550 -0.000 0.000 0.333 28 Y C 0.224 176.124 175.900 0.000 0.000 1.186 28 Y CA -0.069 58.030 58.100 -0.001 0.000 1.381 28 Y CB 0.621 39.081 38.460 -0.001 0.000 1.273 28 Y HN 0.006 nan 8.280 nan 0.000 0.546 29 E N 8.440 128.217 120.200 -0.704 0.000 2.101 29 E HA 0.241 4.591 4.350 -0.000 0.000 0.260 29 E C -2.327 173.857 176.600 -0.692 0.000 0.897 29 E CA -2.130 53.974 56.400 -0.493 0.000 0.744 29 E CB 0.610 30.135 29.700 -0.291 0.000 1.140 29 E HN 0.541 nan 8.360 nan 0.000 0.419 30 P HA -0.035 nan 4.420 nan 0.000 0.269 30 P C -0.130 177.102 177.300 -0.114 0.000 1.217 30 P CA -0.218 62.796 63.100 -0.143 0.000 0.783 30 P CB 0.556 32.298 31.700 0.070 0.000 0.898 31 T N 2.948 117.481 114.554 -0.036 0.000 2.940 31 T HA 0.185 4.535 4.350 -0.000 0.000 0.309 31 T C -1.815 172.876 174.700 -0.016 0.000 1.056 31 T CA -0.331 61.754 62.100 -0.026 0.000 1.137 31 T CB -0.872 68.001 68.868 0.007 0.000 0.976 31 T HN 0.396 nan 8.240 nan 0.000 0.547 32 P HA 0.159 nan 4.420 nan 0.000 0.268 32 P C 0.039 177.341 177.300 0.003 0.000 1.208 32 P CA -0.228 62.867 63.100 -0.009 0.000 0.777 32 P CB 0.500 32.194 31.700 -0.010 0.000 0.875 33 R N 1.714 122.220 120.500 0.010 0.000 2.441 33 R HA 0.524 4.864 4.340 -0.000 0.000 0.284 33 R C 0.418 176.733 176.300 0.025 0.000 1.070 33 R CA -0.519 55.591 56.100 0.017 0.000 1.047 33 R CB 0.383 30.698 30.300 0.023 0.000 1.016 33 R HN 0.535 nan 8.270 nan 0.000 0.477 34 I N -2.140 118.446 120.570 0.027 0.000 3.067 34 I HA 0.404 4.574 4.170 -0.000 0.000 0.312 34 I C -0.432 175.727 176.117 0.070 0.000 1.073 34 I CA -1.267 60.061 61.300 0.046 0.000 1.016 34 I CB 1.762 39.780 38.000 0.030 0.000 1.227 34 I HN 0.476 nan 8.210 nan 0.000 0.456 35 H N 2.922 121.990 119.070 -0.002 0.000 2.722 35 H HA 0.586 5.142 4.556 -0.000 0.000 0.328 35 H C -1.198 174.126 175.328 -0.006 0.000 1.067 35 H CA 0.085 56.132 56.048 -0.003 0.000 1.447 35 H CB 0.565 30.326 29.762 -0.001 0.000 1.469 35 H HN 0.522 nan 8.280 nan 0.000 0.544 36 I N 8.515 128.735 120.570 -0.584 0.000 2.468 36 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 36 I C -2.064 173.712 176.117 -0.569 0.000 1.039 36 I CA -2.051 58.983 61.300 -0.443 0.000 1.074 36 I CB 2.031 39.907 38.000 -0.207 0.000 1.228 36 I HN 0.597 nan 8.210 nan 0.000 0.436 37 P HA 0.177 nan 4.420 nan 0.000 0.272 37 P C 0.548 177.765 177.300 -0.138 0.000 1.240 37 P CA 0.183 63.137 63.100 -0.243 0.000 0.791 37 P CB 0.861 32.502 31.700 -0.097 0.000 0.978 38 G N -0.084 108.672 108.800 -0.073 0.000 2.182 38 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 38 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 38 G C 0.102 174.951 174.900 -0.086 0.000 1.042 38 G CA 0.169 45.232 45.100 -0.061 0.000 0.775 38 G HN 0.793 nan 8.290 nan 0.000 0.501 39 K N 0.101 120.437 120.400 -0.106 0.000 2.368 39 K HA 0.470 4.790 4.320 -0.000 0.000 0.282 39 K C 0.303 176.755 176.600 -0.247 0.000 1.035 39 K CA -0.360 55.813 56.287 -0.190 0.000 0.973 39 K CB 0.632 32.997 32.500 -0.225 0.000 0.957 39 K HN 0.058 nan 8.250 nan 0.000 0.474 40 V N 5.208 124.966 119.914 -0.259 0.000 2.417 40 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 40 V C -0.118 175.823 176.094 -0.256 0.000 1.024 40 V CA -0.543 61.645 62.300 -0.185 0.000 0.861 40 V CB 1.335 33.108 31.823 -0.085 0.000 0.985 40 V HN 0.907 nan 8.190 nan 0.000 0.436 41 H N 2.277 121.348 119.070 0.002 0.000 2.615 41 H HA 0.287 4.843 4.556 -0.000 0.000 0.275 41 H C 0.670 176.002 175.328 0.006 0.000 0.981 41 H CA 0.253 56.304 56.048 0.005 0.000 1.252 41 H CB 0.562 30.327 29.762 0.006 0.000 1.447 41 H HN 0.605 nan 8.280 nan 0.000 0.498 42 N N -0.458 118.321 118.700 0.131 0.000 2.235 42 N HA 0.212 4.952 4.740 -0.000 0.000 0.293 42 N C 0.018 175.557 175.510 0.048 0.000 1.083 42 N CA -0.349 52.746 53.050 0.076 0.000 0.801 42 N CB 1.682 40.209 38.487 0.066 0.000 1.559 42 N HN -0.054 nan 8.380 nan 0.000 0.472 43 L N 1.956 123.202 121.223 0.039 0.000 2.201 43 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 43 L C 1.632 178.518 176.870 0.027 0.000 1.105 43 L CA 0.809 55.671 54.840 0.037 0.000 0.775 43 L CB -0.222 41.876 42.059 0.065 0.000 0.913 43 L HN 0.638 nan 8.230 nan 0.000 0.440 44 L N -0.521 120.716 121.223 0.023 0.000 2.362 44 L HA -0.175 4.165 4.340 -0.000 0.000 0.219 44 L C 2.348 179.231 176.870 0.022 0.000 1.134 44 L CA 0.842 55.702 54.840 0.034 0.000 0.807 44 L CB -0.284 41.800 42.059 0.042 0.000 0.927 44 L HN 0.333 nan 8.230 nan 0.000 0.447 45 E N 0.608 120.823 120.200 0.025 0.000 2.016 45 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 45 E C 2.223 178.825 176.600 0.003 0.000 0.985 45 E CA 1.495 57.909 56.400 0.023 0.000 0.802 45 E CB -0.046 29.682 29.700 0.047 0.000 0.762 45 E HN 0.593 nan 8.360 nan 0.000 0.448 46 I N -0.071 120.500 120.570 0.003 0.000 2.546 46 I HA -0.089 4.081 4.170 -0.000 0.000 0.255 46 I C 2.328 178.429 176.117 -0.027 0.000 1.163 46 I CA 0.851 62.146 61.300 -0.009 0.000 1.457 46 I CB -0.645 37.354 38.000 -0.002 0.000 1.092 46 I HN 0.065 nan 8.210 nan 0.000 0.434 47 I N -0.890 119.655 120.570 -0.042 0.000 3.334 47 I HA -0.066 4.104 4.170 -0.000 0.000 0.282 47 I C 1.852 177.887 176.117 -0.136 0.000 1.313 47 I CA 0.815 62.058 61.300 -0.095 0.000 1.396 47 I CB -0.564 37.347 38.000 -0.149 0.000 1.054 47 I HN 0.296 nan 8.210 nan 0.000 0.495 48 Q N 1.055 120.800 119.800 -0.092 0.000 2.425 48 Q HA 0.198 4.538 4.340 -0.000 0.000 0.204 48 Q C 0.260 176.217 176.000 -0.072 0.000 0.933 48 Q CA 0.097 55.846 55.803 -0.090 0.000 0.939 48 Q CB 0.735 29.440 28.738 -0.055 0.000 1.044 48 Q HN 0.443 nan 8.270 nan 0.000 0.513 49 V N 3.245 123.124 119.914 -0.058 0.000 2.432 49 V HA 0.042 4.162 4.120 -0.000 0.000 0.275 49 V C -0.192 175.879 176.094 -0.039 0.000 1.043 49 V CA -0.726 61.546 62.300 -0.046 0.000 0.925 49 V CB 0.963 32.767 31.823 -0.031 0.000 0.985 49 V HN 0.243 nan 8.190 nan 0.000 0.466 50 D N 3.037 123.416 120.400 -0.035 0.000 2.264 50 D HA 0.560 5.200 4.640 -0.000 0.000 0.249 50 D C 0.144 176.494 176.300 0.083 0.000 1.070 50 D CA -0.420 53.589 54.000 0.015 0.000 0.912 50 D CB 1.420 42.227 40.800 0.012 0.000 1.193 50 D HN 0.600 nan 8.370 nan 0.000 0.427 51 T N -1.839 112.774 114.554 0.098 0.000 2.907 51 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 51 T C 0.258 174.957 174.700 -0.001 0.000 1.066 51 T CA -1.167 60.966 62.100 0.055 0.000 1.012 51 T CB 0.614 69.485 68.868 0.005 0.000 1.184 51 T HN 0.344 nan 8.240 nan 0.000 0.522 52 L N 0.973 122.075 121.223 -0.202 0.000 2.397 52 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 52 L C -0.121 176.662 176.870 -0.144 0.000 1.148 52 L CA -0.738 53.855 54.840 -0.412 0.000 0.825 52 L CB 0.421 42.050 42.059 -0.717 0.000 1.117 52 L HN 0.521 nan 8.230 nan 0.000 0.456 53 I N 4.774 125.286 120.570 -0.095 0.000 2.336 53 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 53 I C -1.848 174.334 176.117 0.109 0.000 0.991 53 I CA -1.759 59.555 61.300 0.023 0.000 1.227 53 I CB 1.696 39.668 38.000 -0.048 0.000 1.366 53 I HN 0.394 nan 8.210 nan 0.000 0.466 54 P HA 0.080 nan 4.420 nan 0.000 0.220 54 P C 0.665 177.839 177.300 -0.211 0.000 1.806 54 P CA -0.182 62.760 63.100 -0.264 0.000 0.976 54 P CB 0.553 31.978 31.700 -0.458 0.000 1.952 55 M N 1.717 121.212 119.600 -0.176 0.000 2.202 55 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 55 M C 1.042 177.264 176.300 -0.131 0.000 1.063 55 M CA 1.596 56.777 55.300 -0.197 0.000 1.097 55 M CB -0.783 31.645 32.600 -0.287 0.000 1.382 55 M HN 0.026 nan 8.290 nan 0.000 0.413 56 N N 0.398 119.037 118.700 -0.101 0.000 3.303 56 N HA 0.020 4.760 4.740 -0.000 0.000 0.304 56 N C 0.077 175.593 175.510 0.010 0.000 1.302 56 N CA -0.269 52.770 53.050 -0.019 0.000 1.213 56 N CB -0.107 38.418 38.487 0.063 0.000 1.481 56 N HN 0.446 nan 8.380 nan 0.000 0.546 57 N N 0.383 119.057 118.700 -0.043 0.000 2.094 57 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 57 N C 1.832 177.334 175.510 -0.015 0.000 1.023 57 N CA 1.928 54.957 53.050 -0.036 0.000 0.857 57 N CB -0.603 37.855 38.487 -0.048 0.000 1.013 57 N HN 0.568 nan 8.380 nan 0.000 0.426 58 T N -0.557 113.948 114.554 -0.080 0.000 3.153 58 T HA -0.286 4.064 4.350 -0.000 0.000 0.245 58 T C 0.559 175.096 174.700 -0.271 0.000 1.003 58 T CA 1.439 63.425 62.100 -0.191 0.000 1.192 58 T CB -1.139 67.561 68.868 -0.281 0.000 0.784 58 T HN 0.398 nan 8.240 nan 0.000 0.522 59 H N 0.015 119.050 119.070 -0.058 0.000 2.615 59 H HA 0.446 5.002 4.556 -0.000 0.000 0.363 59 H C 1.701 177.000 175.328 -0.049 0.000 1.148 59 H CA 0.540 56.556 56.048 -0.054 0.000 1.401 59 H CB 0.838 30.557 29.762 -0.071 0.000 1.461 59 H HN 0.112 nan 8.280 nan 0.000 0.588 60 T N 0.550 115.147 114.554 0.071 0.000 2.962 60 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 60 T C 0.248 174.962 174.700 0.023 0.000 1.088 60 T CA 0.831 62.948 62.100 0.028 0.000 1.127 60 T CB -0.156 68.723 68.868 0.018 0.000 0.883 60 T HN 0.668 nan 8.240 nan 0.000 0.493 61 K N 0.003 120.424 120.400 0.034 0.000 2.536 61 K HA 0.396 4.716 4.320 -0.000 0.000 0.269 61 K C -1.808 174.774 176.600 -0.031 0.000 0.965 61 K CA -1.016 55.269 56.287 -0.003 0.000 0.860 61 K CB 1.089 33.584 32.500 -0.009 0.000 1.423 61 K HN -0.262 nan 8.250 nan 0.000 0.438 62 D N 2.044 122.410 120.400 -0.056 0.000 2.472 62 D HA 0.106 4.746 4.640 -0.000 0.000 0.248 62 D C -0.647 175.575 176.300 -0.131 0.000 1.174 62 D CA 0.785 54.724 54.000 -0.102 0.000 0.883 62 D CB 0.669 41.423 40.800 -0.077 0.000 1.149 62 D HN 0.415 nan 8.370 nan 0.000 0.488 63 E N 0.455 120.522 120.200 -0.222 0.000 2.408 63 E HA 0.187 4.537 4.350 -0.000 0.000 0.275 63 E C 0.734 177.177 176.600 -0.262 0.000 0.935 63 E CA -0.844 55.413 56.400 -0.239 0.000 0.775 63 E CB 1.903 31.405 29.700 -0.330 0.000 1.277 63 E HN -0.047 nan 8.360 nan 0.000 0.455 64 V N 1.511 121.332 119.914 -0.155 0.000 2.380 64 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 64 V C 1.730 177.725 176.094 -0.166 0.000 1.063 64 V CA 1.839 64.105 62.300 -0.057 0.000 1.055 64 V CB -0.505 31.277 31.823 -0.068 0.000 0.657 64 V HN 0.677 nan 8.190 nan 0.000 0.455 65 N N 0.452 118.956 118.700 -0.328 0.000 2.430 65 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 65 N C 1.784 177.054 175.510 -0.400 0.000 1.032 65 N CA 1.623 54.417 53.050 -0.425 0.000 0.893 65 N CB -0.044 38.096 38.487 -0.579 0.000 0.957 65 N HN 0.580 nan 8.380 nan 0.000 0.442 66 S N -0.498 114.919 115.700 -0.472 0.000 2.561 66 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 66 S C 0.955 175.329 174.600 -0.376 0.000 0.977 66 S CA 0.361 58.352 58.200 -0.349 0.000 0.926 66 S CB -0.168 62.767 63.200 -0.441 0.000 0.769 66 S HN 0.390 nan 8.310 nan 0.000 0.533 67 Y N 1.139 121.330 120.300 -0.181 0.000 2.462 67 Y HA 0.426 4.976 4.550 -0.000 0.000 0.261 67 Y C 0.457 176.233 175.900 -0.207 0.000 1.146 67 Y CA -0.610 57.368 58.100 -0.203 0.000 1.283 67 Y CB -0.072 38.255 38.460 -0.223 0.000 1.090 67 Y HN 0.149 nan 8.280 nan 0.000 0.526 68 L N 1.585 122.762 121.223 -0.076 0.000 2.265 68 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 68 L C -0.524 176.413 176.870 0.113 0.000 1.033 68 L CA -0.342 54.444 54.840 -0.090 0.000 0.814 68 L CB 1.180 42.920 42.059 -0.532 0.000 1.203 68 L HN -0.042 nan 8.230 nan 0.000 0.423 69 I N 6.283 126.939 120.570 0.143 0.000 2.301 69 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 69 I C -1.801 174.466 176.117 0.249 0.000 1.046 69 I CA -1.789 59.595 61.300 0.140 0.000 1.282 69 I CB 1.059 39.071 38.000 0.019 0.000 1.409 69 I HN 0.337 nan 8.210 nan 0.000 0.484 70 P HA 0.130 nan 4.420 nan 0.000 0.271 70 P C -1.001 176.316 177.300 0.029 0.000 1.218 70 P CA -0.329 62.791 63.100 0.034 0.000 0.780 70 P CB 1.729 33.461 31.700 0.054 0.000 0.901 71 L N 3.666 124.861 121.223 -0.045 0.000 2.409 71 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 71 L C -0.574 176.346 176.870 0.084 0.000 0.980 71 L CA -0.464 54.430 54.840 0.090 0.000 0.826 71 L CB 1.473 43.592 42.059 0.100 0.000 1.268 71 L HN 0.267 nan 8.230 nan 0.000 0.407 72 N N 3.280 122.101 118.700 0.202 0.000 2.399 72 N HA 0.629 5.369 4.740 -0.000 0.000 0.295 72 N C -0.419 175.104 175.510 0.023 0.000 1.048 72 N CA -0.461 52.631 53.050 0.071 0.000 0.886 72 N CB 2.133 40.640 38.487 0.034 0.000 1.185 72 N HN 0.745 nan 8.380 nan 0.000 0.487 73 A N 1.713 124.528 122.820 -0.009 0.000 2.425 73 A HA 0.145 4.465 4.320 -0.000 0.000 0.242 73 A C 0.466 177.997 177.584 -0.089 0.000 1.077 73 A CA -0.184 51.837 52.037 -0.027 0.000 0.781 73 A CB -0.450 18.542 19.000 -0.014 0.000 1.020 73 A HN 0.864 nan 8.150 nan 0.000 0.494 74 N N -0.260 118.384 118.700 -0.093 0.000 2.699 74 N HA -0.157 4.583 4.740 -0.000 0.000 0.256 74 N C -0.567 174.836 175.510 -0.178 0.000 0.993 74 N CA 1.008 53.990 53.050 -0.114 0.000 0.759 74 N CB -0.822 37.623 38.487 -0.069 0.000 0.906 74 N HN 0.568 nan 8.380 nan 0.000 0.541 75 R N 0.833 121.131 120.500 -0.335 0.000 2.711 75 R HA 0.507 4.847 4.340 -0.000 0.000 0.284 75 R C -0.144 175.888 176.300 -0.447 0.000 0.968 75 R CA -0.536 55.309 56.100 -0.427 0.000 0.924 75 R CB 1.780 31.686 30.300 -0.657 0.000 1.162 75 R HN 0.349 nan 8.270 nan 0.000 0.465 76 Q N 0.705 120.366 119.800 -0.231 0.000 2.387 76 Q HA 0.264 4.604 4.340 -0.000 0.000 0.273 76 Q C -0.156 175.857 176.000 0.022 0.000 1.089 76 Q CA -0.386 55.364 55.803 -0.087 0.000 0.824 76 Q CB 1.701 30.411 28.738 -0.046 0.000 1.367 76 Q HN 0.642 nan 8.270 nan 0.000 0.443 77 N N -0.183 118.590 118.700 0.121 0.000 2.309 77 N HA -0.302 4.438 4.740 -0.000 0.000 0.227 77 N C -0.794 174.928 175.510 0.352 0.000 0.815 77 N CA 1.994 55.152 53.050 0.179 0.000 2.729 77 N CB -0.831 37.712 38.487 0.092 0.000 0.821 77 N HN 0.620 nan 8.380 nan 0.000 0.479 78 E N 1.251 121.638 120.200 0.311 0.000 2.570 78 E HA -0.158 4.192 4.350 -0.000 0.000 0.274 78 E C 0.373 177.260 176.600 0.478 0.000 1.073 78 E CA 0.670 57.296 56.400 0.377 0.000 1.005 78 E CB 0.245 30.085 29.700 0.234 0.000 1.008 78 E HN 0.290 nan 8.360 nan 0.000 0.460 79 Q N 1.323 121.192 119.800 0.115 0.000 2.257 79 Q HA 0.172 4.512 4.340 -0.000 0.000 0.255 79 Q C 0.090 175.890 176.000 -0.334 0.000 0.920 79 Q CA -0.518 54.955 55.803 -0.551 0.000 0.927 79 Q CB 1.421 29.491 28.738 -1.113 0.000 1.229 79 Q HN 0.408 nan 8.270 nan 0.000 0.433 80 V N 4.736 124.358 119.914 -0.486 0.000 2.500 80 V HA 0.136 4.256 4.120 -0.000 0.000 0.243 80 V C 0.220 176.296 176.094 -0.031 0.000 1.039 80 V CA 1.300 63.462 62.300 -0.230 0.000 1.053 80 V CB -0.521 31.159 31.823 -0.237 0.000 0.695 80 V HN 0.769 nan 8.190 nan 0.000 0.463 81 F N -2.351 117.436 119.950 -0.273 0.000 2.858 81 F HA 0.783 5.310 4.527 -0.000 0.000 0.319 81 F C -0.553 175.124 175.800 -0.205 0.000 1.166 81 F CA -0.389 57.509 58.000 -0.171 0.000 0.899 81 F CB 1.085 40.052 39.000 -0.055 0.000 1.332 81 F HN -0.004 nan 8.300 nan 0.000 0.461 82 G N -0.370 108.528 108.800 0.164 0.000 2.673 82 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 82 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 82 G C -1.860 173.161 174.900 0.202 0.000 1.450 82 G CA -0.350 44.788 45.100 0.064 0.000 0.837 82 G HN 1.289 nan 8.290 nan 0.000 0.505 83 T N -0.492 114.195 114.554 0.221 0.000 2.927 83 T HA 0.381 4.731 4.350 -0.000 0.000 0.350 83 T C -0.790 174.137 174.700 0.377 0.000 1.746 83 T CA -0.519 61.734 62.100 0.254 0.000 1.081 83 T CB 0.952 69.938 68.868 0.196 0.000 1.551 83 T HN 1.037 nan 8.240 nan 0.000 0.489 84 N N 3.105 122.059 118.700 0.424 0.000 2.347 84 N HA 0.296 5.036 4.740 -0.000 0.000 0.253 84 N C -0.073 175.602 175.510 0.274 0.000 1.274 84 N CA -0.604 52.690 53.050 0.407 0.000 0.941 84 N CB 0.774 39.483 38.487 0.370 0.000 1.200 84 N HN 0.574 nan 8.380 nan 0.000 0.514 85 L N 0.526 121.735 121.223 -0.024 0.000 3.047 85 L HA 0.317 4.657 4.340 -0.000 0.000 0.242 85 L C -0.761 176.057 176.870 -0.088 0.000 1.315 85 L CA -0.433 54.407 54.840 0.000 0.000 1.042 85 L CB -0.370 41.663 42.059 -0.044 0.000 1.420 85 L HN 0.374 nan 8.230 nan 0.000 0.517 86 F N 1.394 121.464 119.950 0.199 0.000 2.384 86 F HA 0.204 4.731 4.527 -0.000 0.000 0.359 86 F C 1.646 177.530 175.800 0.140 0.000 1.143 86 F CA -0.857 57.248 58.000 0.176 0.000 1.216 86 F CB 0.330 39.445 39.000 0.193 0.000 1.512 86 F HN 0.212 nan 8.300 nan 0.000 0.573 87 I N -0.789 119.788 120.570 0.012 0.000 2.800 87 I HA -0.070 4.100 4.170 -0.000 0.000 0.266 87 I C 1.710 177.851 176.117 0.039 0.000 1.249 87 I CA 1.345 62.507 61.300 -0.229 0.000 1.458 87 I CB -0.479 37.145 38.000 -0.628 0.000 1.093 87 I HN 0.530 nan 8.210 nan 0.000 0.466 88 G N 0.215 109.100 108.800 0.141 0.000 3.337 88 G HA2 0.143 4.103 3.960 -0.000 0.000 0.246 88 G HA3 0.143 4.103 3.960 -0.000 0.000 0.246 88 G C -0.267 174.728 174.900 0.157 0.000 1.131 88 G CA 0.059 45.243 45.100 0.140 0.000 0.773 88 G HN 0.412 nan 8.290 nan 0.000 0.544 89 D N -2.249 118.287 120.400 0.226 0.000 2.921 89 D HA 0.491 5.130 4.640 -0.000 0.000 0.329 89 D C 1.098 177.531 176.300 0.222 0.000 1.293 89 D CA 0.741 54.848 54.000 0.177 0.000 0.964 89 D CB 0.654 41.530 40.800 0.127 0.000 1.435 89 D HN 0.430 nan 8.370 nan 0.000 0.548 90 G N -0.270 108.619 108.800 0.149 0.000 2.602 90 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.306 90 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.306 90 G C 1.498 176.403 174.900 0.010 0.000 1.301 90 G CA 2.186 47.347 45.100 0.101 0.000 0.974 90 G HN 1.227 nan 8.290 nan 0.000 0.547 91 V N -2.525 117.308 119.914 -0.135 0.000 2.324 91 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 91 V C 2.597 178.545 176.094 -0.243 0.000 1.060 91 V CA 3.181 65.312 62.300 -0.282 0.000 1.042 91 V CB -1.269 30.246 31.823 -0.513 0.000 0.650 91 V HN 0.648 nan 8.190 nan 0.000 0.450 92 F N 0.703 120.695 119.950 0.071 0.000 2.293 92 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 92 F C 2.602 178.428 175.800 0.043 0.000 1.086 92 F CA 1.766 59.800 58.000 0.057 0.000 1.375 92 F CB -0.534 38.497 39.000 0.052 0.000 1.045 92 F HN 0.054 nan 8.300 nan 0.000 0.516 93 K N 0.472 120.988 120.400 0.194 0.000 2.173 93 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 93 K C 1.673 178.325 176.600 0.087 0.000 1.046 93 K CA 1.925 58.285 56.287 0.122 0.000 0.929 93 K CB -0.311 32.238 32.500 0.081 0.000 0.720 93 K HN 0.383 nan 8.250 nan 0.000 0.453 94 T N -2.083 112.517 114.554 0.077 0.000 3.086 94 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 94 T C 0.860 175.613 174.700 0.088 0.000 1.074 94 T CA 0.076 62.217 62.100 0.068 0.000 0.988 94 T CB -0.136 68.762 68.868 0.050 0.000 0.988 94 T HN 0.208 nan 8.240 nan 0.000 0.530 95 T N 0.605 115.226 114.554 0.111 0.000 2.766 95 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 95 T C 1.226 175.977 174.700 0.085 0.000 1.024 95 T CA -0.759 61.405 62.100 0.107 0.000 1.018 95 T CB 0.763 69.720 68.868 0.149 0.000 1.002 95 T HN -0.025 nan 8.240 nan 0.000 0.532 96 L N 0.779 122.038 121.223 0.061 0.000 2.046 96 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 96 L C 2.226 179.124 176.870 0.047 0.000 1.077 96 L CA 1.542 56.412 54.840 0.050 0.000 0.747 96 L CB -1.379 40.696 42.059 0.026 0.000 0.896 96 L HN 0.774 nan 8.230 nan 0.000 0.432 97 L N -0.161 121.073 121.223 0.019 0.000 1.955 97 L HA -0.055 4.285 4.340 -0.000 0.000 0.213 97 L C 2.401 179.278 176.870 0.013 0.000 1.072 97 L CA 2.318 57.136 54.840 -0.037 0.000 0.755 97 L CB -1.566 40.431 42.059 -0.105 0.000 0.888 97 L HN 0.304 nan 8.230 nan 0.000 0.432 98 G N -1.475 107.359 108.800 0.056 0.000 2.440 98 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 98 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 98 G C 1.479 176.432 174.900 0.087 0.000 1.154 98 G CA 1.008 46.156 45.100 0.081 0.000 0.767 98 G HN 0.476 nan 8.290 nan 0.000 0.552 99 E N 0.419 120.675 120.200 0.093 0.000 2.038 99 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 99 E C 2.492 179.198 176.600 0.178 0.000 1.000 99 E CA 1.044 57.504 56.400 0.101 0.000 0.803 99 E CB -0.332 29.436 29.700 0.113 0.000 0.750 99 E HN 0.518 nan 8.360 nan 0.000 0.448 100 I N -0.588 120.114 120.570 0.221 0.000 2.202 100 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 100 I C 2.209 178.553 176.117 0.378 0.000 1.091 100 I CA 0.600 62.107 61.300 0.345 0.000 1.368 100 I CB -0.208 37.926 38.000 0.224 0.000 1.058 100 I HN 0.037 nan 8.210 nan 0.000 0.410 101 V N 0.751 120.814 119.914 0.248 0.000 2.370 101 V HA -0.344 3.776 4.120 -0.000 0.000 0.252 101 V C 2.175 178.437 176.094 0.281 0.000 1.068 101 V CA 1.883 64.344 62.300 0.268 0.000 1.061 101 V CB -0.739 31.159 31.823 0.125 0.000 0.656 101 V HN 0.531 nan 8.190 nan 0.000 0.455 102 Q N -1.962 117.934 119.800 0.159 0.000 2.515 102 Q HA -0.100 4.240 4.340 -0.000 0.000 0.212 102 Q C 1.327 177.294 176.000 -0.056 0.000 0.970 102 Q CA 0.834 56.663 55.803 0.042 0.000 0.941 102 Q CB -0.100 28.599 28.738 -0.065 0.000 0.998 102 Q HN 0.753 nan 8.270 nan 0.000 0.518 103 Y N -1.321 119.054 120.300 0.126 0.000 2.457 103 Y HA 0.081 4.631 4.550 -0.000 0.000 0.263 103 Y C -0.256 175.415 175.900 -0.381 0.000 1.164 103 Y CA -0.166 57.886 58.100 -0.081 0.000 1.274 103 Y CB 0.686 39.111 38.460 -0.059 0.000 1.097 103 Y HN 0.003 nan 8.280 nan 0.000 0.523 104 Y N -2.133 118.280 120.300 0.188 0.000 2.581 104 Y HA 0.239 4.789 4.550 -0.000 0.000 0.345 104 Y C 1.139 177.121 175.900 0.137 0.000 1.036 104 Y CA -1.170 57.011 58.100 0.135 0.000 1.042 104 Y CB 1.541 40.088 38.460 0.145 0.000 1.289 104 Y HN -0.285 nan 8.280 nan 0.000 0.471 105 T N -1.319 113.358 114.554 0.204 0.000 2.976 105 T HA 0.060 4.410 4.350 -0.000 0.000 0.257 105 T C -0.075 174.912 174.700 0.477 0.000 1.051 105 T CA 0.829 63.075 62.100 0.243 0.000 1.141 105 T CB -0.197 68.707 68.868 0.061 0.000 0.881 105 T HN 0.511 nan 8.240 nan 0.000 0.461 106 H N -0.027 119.188 119.070 0.241 0.000 2.529 106 H HA 0.510 5.066 4.556 -0.000 0.000 0.348 106 H C -0.800 174.713 175.328 0.308 0.000 1.152 106 H CA -1.461 54.689 56.048 0.171 0.000 1.202 106 H CB 1.641 31.329 29.762 -0.124 0.000 1.562 106 H HN 0.357 nan 8.280 nan 0.000 0.515 107 W N 1.333 122.787 121.300 0.257 0.000 3.083 107 W HA 0.672 5.332 4.660 -0.000 0.000 0.333 107 W C -1.709 174.696 176.519 -0.190 0.000 1.217 107 W CA -1.072 56.265 57.345 -0.013 0.000 1.170 107 W CB 1.821 31.262 29.460 -0.031 0.000 1.437 107 W HN 0.592 nan 8.180 nan 0.000 0.557 108 S N 0.753 116.039 115.700 -0.689 0.000 2.565 108 S HA 0.740 5.210 4.470 -0.000 0.000 0.274 108 S C -0.475 173.363 174.600 -1.269 0.000 1.144 108 S CA 0.557 57.777 58.200 -1.633 0.000 0.849 108 S CB 0.950 62.905 63.200 -2.075 0.000 1.103 108 S HN 2.077 nan 8.310 nan 0.000 0.455 109 G N 1.744 109.785 108.800 -1.264 0.000 2.331 109 G HA2 0.251 4.211 3.960 -0.000 0.000 0.402 109 G HA3 0.251 4.211 3.960 -0.000 0.000 0.402 109 G C -1.170 173.917 174.900 0.312 0.000 1.275 109 G CA -0.208 44.675 45.100 -0.363 0.000 1.003 109 G HN 1.209 nan 8.290 nan 0.000 0.500 110 S N -0.508 115.404 115.700 0.353 0.000 2.509 110 S HA 0.781 5.251 4.470 -0.000 0.000 0.297 110 S C 0.072 174.847 174.600 0.292 0.000 1.118 110 S CA -0.590 57.806 58.200 0.327 0.000 1.074 110 S CB 1.407 64.722 63.200 0.190 0.000 1.038 110 S HN 0.639 nan 8.310 nan 0.000 0.498 111 L N 2.146 123.478 121.223 0.180 0.000 2.334 111 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 111 L C 0.371 177.261 176.870 0.033 0.000 1.036 111 L CA -0.698 54.172 54.840 0.050 0.000 0.807 111 L CB 1.045 43.093 42.059 -0.019 0.000 1.231 111 L HN 0.469 nan 8.230 nan 0.000 0.438 112 R N 2.107 122.615 120.500 0.013 0.000 2.288 112 R HA 0.382 4.722 4.340 -0.000 0.000 0.326 112 R C -1.679 174.688 176.300 0.112 0.000 0.959 112 R CA -0.472 55.653 56.100 0.042 0.000 0.834 112 R CB 0.870 31.160 30.300 -0.017 0.000 1.157 112 R HN 0.496 nan 8.270 nan 0.000 0.470 113 F N 3.462 123.420 119.950 0.014 0.000 2.402 113 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 113 F C -1.002 174.832 175.800 0.057 0.000 1.123 113 F CA -0.184 57.861 58.000 0.076 0.000 1.021 113 F CB 1.519 40.591 39.000 0.120 0.000 1.160 113 F HN 0.364 nan 8.300 nan 0.000 0.451 114 S N 5.657 121.083 115.700 -0.456 0.000 2.607 114 S HA 0.789 5.258 4.470 -0.000 0.000 0.303 114 S C -1.604 172.767 174.600 -0.382 0.000 1.086 114 S CA -0.684 57.305 58.200 -0.353 0.000 0.995 114 S CB 2.014 65.028 63.200 -0.310 0.000 1.084 114 S HN 0.522 nan 8.310 nan 0.000 0.507 115 L N 2.151 123.199 121.223 -0.292 0.000 2.441 115 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 115 L C -0.807 176.011 176.870 -0.085 0.000 0.973 115 L CA -0.157 54.598 54.840 -0.143 0.000 0.842 115 L CB 1.665 43.663 42.059 -0.102 0.000 1.239 115 L HN 0.751 nan 8.230 nan 0.000 0.406 116 M N 3.903 123.662 119.600 0.266 0.000 2.149 116 M HA 0.356 4.836 4.480 -0.000 0.000 0.342 116 M C -1.541 175.045 176.300 0.476 0.000 1.068 116 M CA -0.712 54.796 55.300 0.346 0.000 0.991 116 M CB 1.231 34.056 32.600 0.375 0.000 1.596 116 M HN 0.627 nan 8.290 nan 0.000 0.439 117 Y N 3.653 124.248 120.300 0.491 0.000 2.319 117 Y HA 0.248 4.798 4.550 -0.000 0.000 0.328 117 Y C 0.925 176.954 175.900 0.215 0.000 1.133 117 Y CA 0.801 59.112 58.100 0.351 0.000 1.265 117 Y CB 1.135 39.755 38.460 0.266 0.000 1.218 117 Y HN 0.792 nan 8.280 nan 0.000 0.508 118 T N 1.293 115.651 114.554 -0.326 0.000 3.091 118 T HA 0.354 4.704 4.350 -0.000 0.000 0.277 118 T C 0.695 175.201 174.700 -0.324 0.000 0.996 118 T CA 0.087 62.078 62.100 -0.181 0.000 0.897 118 T CB -0.452 68.385 68.868 -0.052 0.000 1.109 118 T HN 0.785 nan 8.240 nan 0.000 0.534 119 G N 3.324 111.561 108.800 -0.939 0.000 2.636 119 G HA2 0.503 4.463 3.960 -0.000 0.000 0.246 119 G HA3 0.503 4.463 3.960 -0.000 0.000 0.246 119 G C -2.228 172.720 174.900 0.081 0.000 1.216 119 G CA -1.218 43.629 45.100 -0.421 0.000 0.854 119 G HN 0.265 nan 8.290 nan 0.000 0.572 120 P HA -0.005 nan 4.420 nan 0.000 0.266 120 P C 0.886 178.289 177.300 0.171 0.000 1.186 120 P CA 0.608 63.779 63.100 0.119 0.000 0.767 120 P CB 0.801 32.550 31.700 0.081 0.000 0.820 121 A N 3.551 126.444 122.820 0.122 0.000 1.917 121 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 121 A C 2.166 179.794 177.584 0.074 0.000 1.182 121 A CA 1.516 53.615 52.037 0.103 0.000 0.633 121 A CB -1.319 17.725 19.000 0.073 0.000 0.819 121 A HN 0.589 nan 8.150 nan 0.000 0.448 122 L N 0.929 122.189 121.223 0.061 0.000 2.650 122 L HA 0.014 4.354 4.340 -0.000 0.000 0.235 122 L C 1.121 178.014 176.870 0.038 0.000 1.149 122 L CA 0.127 54.991 54.840 0.040 0.000 0.887 122 L CB -0.481 41.597 42.059 0.033 0.000 1.021 122 L HN 0.524 nan 8.230 nan 0.000 0.441 123 S N -1.291 114.446 115.700 0.062 0.000 2.730 123 S HA 0.711 5.181 4.470 -0.000 0.000 0.284 123 S C 0.033 174.619 174.600 -0.024 0.000 1.153 123 S CA -0.399 57.835 58.200 0.055 0.000 0.995 123 S CB 2.034 65.323 63.200 0.150 0.000 1.058 123 S HN 0.169 nan 8.310 nan 0.000 0.552 124 S N -0.805 114.858 115.700 -0.063 0.000 2.638 124 S HA 0.926 5.396 4.470 -0.000 0.000 0.274 124 S C -0.829 173.662 174.600 -0.181 0.000 1.157 124 S CA -0.420 57.687 58.200 -0.155 0.000 0.826 124 S CB 1.077 64.220 63.200 -0.094 0.000 1.139 124 S HN 2.266 nan 8.310 nan 0.000 0.474 125 A N 0.818 123.485 122.820 -0.255 0.000 2.550 125 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 125 A C -1.964 175.454 177.584 -0.277 0.000 1.001 125 A CA -0.973 50.937 52.037 -0.212 0.000 0.660 125 A CB 0.822 19.694 19.000 -0.213 0.000 1.308 125 A HN 0.782 nan 8.150 nan 0.000 0.426 126 K N 1.379 121.686 120.400 -0.154 0.000 2.613 126 K HA 0.622 4.942 4.320 -0.000 0.000 0.248 126 K C -1.173 175.404 176.600 -0.037 0.000 0.959 126 K CA -0.286 55.925 56.287 -0.128 0.000 0.855 126 K CB 1.664 34.143 32.500 -0.034 0.000 1.143 126 K HN 0.598 nan 8.250 nan 0.000 0.437 127 L N 2.790 123.982 121.223 -0.051 0.000 2.335 127 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 127 L C -0.239 176.761 176.870 0.217 0.000 1.016 127 L CA -1.321 53.562 54.840 0.073 0.000 0.805 127 L CB 1.342 43.449 42.059 0.080 0.000 1.311 127 L HN 0.561 nan 8.230 nan 0.000 0.456 128 I N 1.156 121.874 120.570 0.247 0.000 2.548 128 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 128 I C -1.628 174.677 176.117 0.312 0.000 1.103 128 I CA -0.569 60.904 61.300 0.289 0.000 1.049 128 I CB 1.618 39.751 38.000 0.222 0.000 1.232 128 I HN 0.318 nan 8.210 nan 0.000 0.429 129 L N 7.750 129.168 121.223 0.326 0.000 2.307 129 L HA 0.817 5.157 4.340 -0.000 0.000 0.282 129 L C 0.089 177.130 176.870 0.284 0.000 1.051 129 L CA -0.021 54.989 54.840 0.283 0.000 0.804 129 L CB 1.512 43.769 42.059 0.329 0.000 1.197 129 L HN 0.669 nan 8.230 nan 0.000 0.431 130 A N 2.568 125.533 122.820 0.242 0.000 2.414 130 A HA 0.662 4.982 4.320 -0.000 0.000 0.306 130 A C -1.862 175.870 177.584 0.246 0.000 1.054 130 A CA -0.486 51.702 52.037 0.251 0.000 0.724 130 A CB 1.091 20.212 19.000 0.200 0.000 1.267 130 A HN 0.532 nan 8.150 nan 0.000 0.418 131 Y N 1.692 122.057 120.300 0.109 0.000 2.328 131 Y HA 0.593 5.143 4.550 -0.000 0.000 0.333 131 Y C -0.471 175.474 175.900 0.075 0.000 0.958 131 Y CA -0.752 57.391 58.100 0.072 0.000 1.167 131 Y CB 1.541 40.030 38.460 0.048 0.000 1.151 131 Y HN 0.506 nan 8.280 nan 0.000 0.470 132 T N 9.800 124.172 114.554 -0.303 0.000 2.781 132 T HA 0.312 4.662 4.350 -0.000 0.000 0.305 132 T C -2.738 171.558 174.700 -0.674 0.000 1.001 132 T CA -1.387 60.503 62.100 -0.350 0.000 0.950 132 T CB 0.804 69.692 68.868 0.034 0.000 0.955 132 T HN 0.463 nan 8.240 nan 0.000 0.471 133 P HA 0.172 nan 4.420 nan 0.000 0.269 133 P C -2.430 174.672 177.300 -0.330 0.000 1.215 133 P CA -1.417 61.310 63.100 -0.622 0.000 0.780 133 P CB -0.285 31.155 31.700 -0.433 0.000 0.898 134 P HA -0.039 nan 4.420 nan 0.000 0.267 134 P C 0.876 178.088 177.300 -0.146 0.000 1.195 134 P CA 0.999 63.959 63.100 -0.234 0.000 0.773 134 P CB -0.005 31.541 31.700 -0.256 0.000 0.837 135 G N -0.105 108.649 108.800 -0.077 0.000 2.617 135 G HA2 0.058 4.018 3.960 -0.000 0.000 0.197 135 G HA3 0.058 4.018 3.960 -0.000 0.000 0.197 135 G C 0.066 174.972 174.900 0.010 0.000 1.017 135 G CA 0.304 45.381 45.100 -0.039 0.000 0.713 135 G HN 0.905 nan 8.290 nan 0.000 0.481 136 A N 0.145 122.990 122.820 0.042 0.000 2.470 136 A HA 0.936 5.256 4.320 -0.000 0.000 0.271 136 A C 0.419 178.114 177.584 0.185 0.000 1.269 136 A CA 0.298 52.379 52.037 0.072 0.000 0.828 136 A CB 0.704 19.722 19.000 0.030 0.000 1.374 136 A HN 1.140 nan 8.150 nan 0.000 0.454 137 R N -0.292 120.273 120.500 0.110 0.000 2.541 137 R HA 0.568 4.908 4.340 -0.000 0.000 0.263 137 R C 0.411 176.609 176.300 -0.169 0.000 1.112 137 R CA 0.078 56.193 56.100 0.026 0.000 1.170 137 R CB 0.121 30.388 30.300 -0.056 0.000 1.167 137 R HN 0.815 nan 8.270 nan 0.000 0.582 138 G N 1.759 110.068 108.800 -0.817 0.000 2.365 138 G HA2 0.201 4.161 3.960 -0.000 0.000 0.249 138 G HA3 0.201 4.161 3.960 -0.000 0.000 0.249 138 G C -1.991 172.771 174.900 -0.231 0.000 1.288 138 G CA -1.196 43.405 45.100 -0.832 0.000 0.887 138 G HN 0.541 nan 8.290 nan 0.000 0.524 139 P HA 0.012 nan 4.420 nan 0.000 0.264 139 P C -0.068 177.322 177.300 0.152 0.000 1.183 139 P CA 0.321 63.441 63.100 0.034 0.000 0.763 139 P CB 1.195 32.923 31.700 0.047 0.000 0.807 140 Q N 0.882 120.722 119.800 0.066 0.000 2.319 140 Q HA 0.074 4.414 4.340 -0.000 0.000 0.209 140 Q C -0.111 175.994 176.000 0.175 0.000 0.884 140 Q CA 0.305 56.198 55.803 0.150 0.000 0.938 140 Q CB 0.376 29.141 28.738 0.045 0.000 1.098 140 Q HN 0.633 nan 8.270 nan 0.000 0.517 141 D N -2.362 117.920 120.400 -0.196 0.000 2.622 141 D HA 0.075 4.715 4.640 -0.000 0.000 0.255 141 D C 0.008 175.556 176.300 -1.253 0.000 1.246 141 D CA -0.757 52.941 54.000 -0.504 0.000 0.795 141 D CB 0.649 41.328 40.800 -0.201 0.000 1.369 141 D HN -0.205 nan 8.370 nan 0.000 0.425 142 R N 0.194 119.938 120.500 -1.260 0.000 2.096 142 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 142 R C 2.114 177.986 176.300 -0.713 0.000 1.139 142 R CA 1.830 57.210 56.100 -1.201 0.000 0.952 142 R CB -0.097 29.890 30.300 -0.521 0.000 0.854 142 R HN 0.557 nan 8.270 nan 0.000 0.436 143 R N 0.528 120.763 120.500 -0.442 0.000 2.113 143 R HA -0.248 4.092 4.340 -0.000 0.000 0.244 143 R C 2.224 178.344 176.300 -0.301 0.000 1.142 143 R CA 2.360 58.281 56.100 -0.299 0.000 0.953 143 R CB -0.309 29.871 30.300 -0.200 0.000 0.860 143 R HN 0.418 nan 8.270 nan 0.000 0.438 144 E N -0.624 119.384 120.200 -0.320 0.000 2.051 144 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 144 E C 1.815 178.263 176.600 -0.253 0.000 0.991 144 E CA 1.244 57.498 56.400 -0.242 0.000 0.799 144 E CB -0.140 29.439 29.700 -0.201 0.000 0.748 144 E HN 0.495 nan 8.360 nan 0.000 0.449 145 A N 1.885 124.476 122.820 -0.383 0.000 1.902 145 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 145 A C 2.251 179.676 177.584 -0.266 0.000 1.181 145 A CA 1.728 53.601 52.037 -0.273 0.000 0.623 145 A CB -0.691 18.101 19.000 -0.347 0.000 0.818 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 M N 0.124 119.477 119.600 -0.411 0.000 2.337 146 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 146 M C 1.324 177.422 176.300 -0.337 0.000 1.067 146 M CA 1.656 56.630 55.300 -0.544 0.000 1.074 146 M CB -0.944 31.362 32.600 -0.489 0.000 1.395 146 M HN 0.410 nan 8.290 nan 0.000 0.431 147 L N 0.196 121.310 121.223 -0.183 0.000 2.622 147 L HA 0.063 4.403 4.340 -0.000 0.000 0.233 147 L C 1.293 178.155 176.870 -0.014 0.000 1.156 147 L CA 0.100 54.893 54.840 -0.077 0.000 0.866 147 L CB -0.913 41.096 42.059 -0.083 0.000 0.980 147 L HN 0.400 nan 8.230 nan 0.000 0.448 148 G N -1.414 107.396 108.800 0.016 0.000 3.140 148 G HA2 0.311 4.271 3.960 -0.000 0.000 0.271 148 G HA3 0.311 4.271 3.960 -0.000 0.000 0.271 148 G C -0.691 174.317 174.900 0.180 0.000 1.370 148 G CA -0.394 44.733 45.100 0.044 0.000 1.014 148 G HN -0.152 nan 8.290 nan 0.000 0.541 149 T N 1.685 116.309 114.554 0.116 0.000 2.778 149 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 149 T C 0.044 174.899 174.700 0.259 0.000 0.983 149 T CA 0.706 62.907 62.100 0.167 0.000 1.193 149 T CB -0.623 68.380 68.868 0.226 0.000 0.938 149 T HN 0.706 nan 8.240 nan 0.000 0.523 150 H N -0.053 119.077 119.070 0.099 0.000 2.960 150 H HA 0.731 5.287 4.556 -0.000 0.000 0.323 150 H C -1.826 173.571 175.328 0.114 0.000 1.326 150 H CA -1.158 54.959 56.048 0.115 0.000 1.124 150 H CB 1.054 30.870 29.762 0.090 0.000 1.853 150 H HN 0.328 nan 8.280 nan 0.000 0.536 151 V N 1.296 121.344 119.914 0.223 0.000 2.733 151 V HA 0.213 4.333 4.120 -0.000 0.000 0.306 151 V C -0.388 175.872 176.094 0.277 0.000 1.084 151 V CA -0.884 61.507 62.300 0.152 0.000 0.905 151 V CB 1.984 33.895 31.823 0.147 0.000 1.010 151 V HN 0.593 nan 8.190 nan 0.000 0.424 152 V N 4.271 124.331 119.914 0.242 0.000 2.348 152 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 152 V C -0.593 175.680 176.094 0.300 0.000 1.037 152 V CA -0.355 62.103 62.300 0.265 0.000 0.872 152 V CB 1.082 33.027 31.823 0.203 0.000 1.002 152 V HN 0.875 nan 8.190 nan 0.000 0.464 153 W N 6.326 127.691 121.300 0.107 0.000 2.335 153 W HA 0.505 5.165 4.660 -0.000 0.000 0.307 153 W C -0.358 176.194 176.519 0.054 0.000 1.117 153 W CA -1.452 55.944 57.345 0.084 0.000 1.228 153 W CB 0.996 30.521 29.460 0.109 0.000 1.240 153 W HN 0.593 nan 8.180 nan 0.000 0.468 154 D N 6.174 126.722 120.400 0.246 0.000 2.329 154 D HA 0.253 4.893 4.640 -0.000 0.000 0.232 154 D C -0.222 175.973 176.300 -0.175 0.000 1.088 154 D CA -0.280 53.695 54.000 -0.042 0.000 0.835 154 D CB 0.590 41.414 40.800 0.040 0.000 1.078 154 D HN 0.358 nan 8.370 nan 0.000 0.495 155 I N 3.423 123.676 120.570 -0.528 0.000 2.588 155 I HA 0.500 4.670 4.170 -0.000 0.000 0.283 155 I C 1.354 177.333 176.117 -0.230 0.000 1.119 155 I CA 0.425 61.407 61.300 -0.529 0.000 1.419 155 I CB 1.029 38.455 38.000 -0.958 0.000 1.394 155 I HN 0.565 nan 8.210 nan 0.000 0.562 156 G N 3.924 112.683 108.800 -0.068 0.000 2.364 156 G HA2 0.139 4.099 3.960 -0.000 0.000 0.286 156 G HA3 0.139 4.099 3.960 -0.000 0.000 0.286 156 G C 0.191 175.126 174.900 0.058 0.000 1.241 156 G CA -0.737 44.354 45.100 -0.016 0.000 0.887 156 G HN 0.503 nan 8.290 nan 0.000 0.484 157 L N -0.371 120.884 121.223 0.053 0.000 2.030 157 L HA -0.138 4.202 4.340 -0.000 0.000 0.222 157 L C 1.399 178.320 176.870 0.084 0.000 1.082 157 L CA 1.602 56.480 54.840 0.063 0.000 0.785 157 L CB -0.075 42.012 42.059 0.046 0.000 0.895 157 L HN 0.460 nan 8.230 nan 0.000 0.439 158 Q N -0.908 118.949 119.800 0.096 0.000 2.344 158 Q HA 0.018 4.358 4.340 -0.000 0.000 0.253 158 Q C 1.161 177.260 176.000 0.166 0.000 1.050 158 Q CA 0.607 56.469 55.803 0.099 0.000 0.912 158 Q CB 1.308 30.094 28.738 0.080 0.000 1.258 158 Q HN 0.327 nan 8.270 nan 0.000 0.443 159 S N 1.223 117.019 115.700 0.159 0.000 2.382 159 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 159 S C 0.689 175.463 174.600 0.289 0.000 1.027 159 S CA 0.996 59.345 58.200 0.249 0.000 0.991 159 S CB 0.116 63.435 63.200 0.198 0.000 0.823 159 S HN 0.506 nan 8.310 nan 0.000 0.469 160 T N 2.330 116.935 114.554 0.084 0.000 2.902 160 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 160 T C -0.829 173.680 174.700 -0.319 0.000 1.009 160 T CA -0.538 61.493 62.100 -0.115 0.000 1.051 160 T CB 1.581 70.335 68.868 -0.190 0.000 0.999 160 T HN 0.292 nan 8.240 nan 0.000 0.474 161 I N 2.895 123.036 120.570 -0.714 0.000 2.433 161 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 161 I C -1.094 174.762 176.117 -0.435 0.000 1.001 161 I CA -0.954 59.903 61.300 -0.739 0.000 1.119 161 I CB 1.376 38.502 38.000 -1.457 0.000 1.289 161 I HN 0.387 nan 8.210 nan 0.000 0.438 162 V N 8.520 128.289 119.914 -0.243 0.000 2.313 162 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 162 V C 0.073 176.143 176.094 -0.041 0.000 1.017 162 V CA -0.534 61.681 62.300 -0.141 0.000 0.823 162 V CB 1.025 32.774 31.823 -0.123 0.000 1.010 162 V HN 0.797 nan 8.190 nan 0.000 0.443 163 M N 4.095 123.726 119.600 0.052 0.000 2.300 163 M HA 0.488 4.968 4.480 -0.000 0.000 0.348 163 M C -0.229 176.150 176.300 0.132 0.000 1.151 163 M CA 0.083 55.455 55.300 0.119 0.000 1.046 163 M CB 1.730 34.460 32.600 0.217 0.000 1.647 163 M HN 0.575 nan 8.290 nan 0.000 0.451 164 T N 5.017 119.620 114.554 0.082 0.000 2.909 164 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 164 T C -0.099 174.613 174.700 0.021 0.000 1.002 164 T CA -0.405 61.729 62.100 0.057 0.000 1.074 164 T CB 0.480 69.373 68.868 0.042 0.000 0.984 164 T HN 0.620 nan 8.240 nan 0.000 0.495 165 I N 6.336 126.878 120.570 -0.047 0.000 2.523 165 I HA 0.242 4.411 4.170 -0.000 0.000 0.281 165 I C -1.931 174.091 176.117 -0.158 0.000 1.126 165 I CA -2.188 58.943 61.300 -0.282 0.000 1.187 165 I CB 1.014 38.753 38.000 -0.436 0.000 1.478 165 I HN 0.347 nan 8.210 nan 0.000 0.522 166 P HA -0.204 nan 4.420 nan 0.000 0.261 166 P C 0.030 177.399 177.300 0.114 0.000 1.183 166 P CA 0.009 63.156 63.100 0.079 0.000 0.761 166 P CB 0.453 32.208 31.700 0.091 0.000 0.785 167 W N 5.655 126.945 121.300 -0.017 0.000 2.797 167 W HA -0.025 4.635 4.660 -0.000 0.000 0.371 167 W C -1.200 175.293 176.519 -0.042 0.000 1.334 167 W CA 0.595 57.908 57.345 -0.052 0.000 1.333 167 W CB -0.402 28.994 29.460 -0.106 0.000 1.445 167 W HN 0.257 nan 8.180 nan 0.000 0.579 168 T N 5.574 119.845 114.554 -0.472 0.000 3.053 168 T HA 0.271 4.621 4.350 -0.000 0.000 0.363 168 T C -0.471 173.805 174.700 -0.707 0.000 1.239 168 T CA -0.230 61.615 62.100 -0.424 0.000 1.071 168 T CB 1.089 69.907 68.868 -0.083 0.000 1.089 168 T HN 0.345 nan 8.240 nan 0.000 0.527 169 S N 1.195 116.357 115.700 -0.897 0.000 2.570 169 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 169 S C 1.077 175.413 174.600 -0.440 0.000 1.149 169 S CA -0.179 57.551 58.200 -0.784 0.000 0.837 169 S CB 1.344 63.775 63.200 -1.283 0.000 1.124 169 S HN 0.552 nan 8.310 nan 0.000 0.465 170 G N 1.103 109.714 108.800 -0.315 0.000 2.518 170 G HA2 0.170 4.130 3.960 -0.000 0.000 0.213 170 G HA3 0.170 4.130 3.960 -0.000 0.000 0.213 170 G C 0.703 175.544 174.900 -0.098 0.000 1.226 170 G CA 0.769 45.768 45.100 -0.168 0.000 0.822 170 G HN 0.948 nan 8.290 nan 0.000 0.546 171 V N 2.188 122.040 119.914 -0.103 0.000 2.740 171 V HA 0.103 4.223 4.120 -0.000 0.000 0.303 171 V C 1.400 177.520 176.094 0.044 0.000 1.054 171 V CA 0.167 62.464 62.300 -0.004 0.000 1.106 171 V CB 1.426 33.263 31.823 0.022 0.000 0.957 171 V HN 0.623 nan 8.190 nan 0.000 0.486 172 Q N 4.786 124.636 119.800 0.083 0.000 2.482 172 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 172 Q C -0.709 175.098 176.000 -0.322 0.000 0.961 172 Q CA 0.625 56.440 55.803 0.020 0.000 0.945 172 Q CB -0.005 28.686 28.738 -0.078 0.000 1.012 172 Q HN 0.607 nan 8.270 nan 0.000 0.515 173 F N 0.111 120.043 119.950 -0.029 0.000 2.628 173 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 173 F C -0.125 175.499 175.800 -0.294 0.000 1.108 173 F CA -0.852 57.003 58.000 -0.243 0.000 0.971 173 F CB 1.800 40.600 39.000 -0.333 0.000 1.279 173 F HN -0.234 nan 8.300 nan 0.000 0.441 174 R N 1.058 121.420 120.500 -0.230 0.000 2.873 174 R HA 0.529 4.869 4.340 -0.000 0.000 0.264 174 R C -1.600 174.667 176.300 -0.055 0.000 1.026 174 R CA -1.209 54.742 56.100 -0.249 0.000 1.002 174 R CB 2.092 32.162 30.300 -0.383 0.000 1.174 174 R HN 0.568 nan 8.270 nan 0.000 0.488 175 Y N -0.045 120.421 120.300 0.276 0.000 2.299 175 Y HA 0.002 4.552 4.550 -0.000 0.000 0.326 175 Y C 2.038 178.268 175.900 0.550 0.000 1.164 175 Y CA 0.019 58.351 58.100 0.386 0.000 1.234 175 Y CB 1.441 40.073 38.460 0.288 0.000 1.219 175 Y HN 0.743 nan 8.280 nan 0.000 0.497 176 T N -2.254 112.705 114.554 0.675 0.000 2.857 176 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 176 T C 0.386 175.303 174.700 0.362 0.000 1.048 176 T CA 0.832 63.231 62.100 0.498 0.000 1.139 176 T CB -0.323 68.762 68.868 0.362 0.000 0.874 176 T HN 0.593 nan 8.240 nan 0.000 0.455 177 D N 3.355 123.943 120.400 0.314 0.000 2.390 177 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 177 D C -2.749 173.632 176.300 0.136 0.000 1.144 177 D CA -2.095 52.000 54.000 0.158 0.000 0.880 177 D CB 0.782 41.630 40.800 0.080 0.000 1.182 177 D HN 0.120 nan 8.370 nan 0.000 0.451 178 P HA 0.077 nan 4.420 nan 0.000 0.261 178 P C -1.099 176.073 177.300 -0.214 0.000 1.203 178 P CA 0.343 63.191 63.100 -0.420 0.000 0.767 178 P CB 0.364 31.589 31.700 -0.792 0.000 0.785 179 D N 2.512 122.955 120.400 0.072 0.000 2.896 179 D HA 0.133 4.773 4.640 -0.000 0.000 0.241 179 D C 0.500 177.007 176.300 0.346 0.000 1.188 179 D CA -0.432 53.670 54.000 0.169 0.000 0.879 179 D CB 1.724 42.654 40.800 0.216 0.000 1.553 179 D HN 0.065 nan 8.370 nan 0.000 0.515 180 T N 2.322 117.036 114.554 0.267 0.000 2.674 180 T HA -0.204 4.146 4.350 -0.000 0.000 0.265 180 T C 1.597 176.465 174.700 0.280 0.000 1.039 180 T CA 1.201 63.483 62.100 0.304 0.000 1.150 180 T CB -0.554 68.443 68.868 0.215 0.000 0.864 180 T HN 0.604 nan 8.240 nan 0.000 0.427 181 Y N 1.412 121.804 120.300 0.154 0.000 2.483 181 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 181 Y C 1.970 177.938 175.900 0.112 0.000 1.143 181 Y CA 0.946 59.113 58.100 0.113 0.000 1.289 181 Y CB -0.151 38.373 38.460 0.107 0.000 0.983 181 Y HN 0.065 nan 8.280 nan 0.000 0.556 182 T N 0.913 115.588 114.554 0.201 0.000 3.214 182 T HA 0.122 4.472 4.350 -0.000 0.000 0.264 182 T C 0.102 174.882 174.700 0.135 0.000 1.012 182 T CA 0.327 62.503 62.100 0.127 0.000 0.901 182 T CB -0.691 68.412 68.868 0.393 0.000 1.070 182 T HN 0.424 nan 8.240 nan 0.000 0.561 183 S N 0.330 116.063 115.700 0.056 0.000 2.572 183 S HA 0.459 4.929 4.470 -0.000 0.000 0.279 183 S C 1.392 175.837 174.600 -0.258 0.000 1.341 183 S CA -0.195 57.911 58.200 -0.158 0.000 1.043 183 S CB 1.373 64.445 63.200 -0.213 0.000 0.887 183 S HN 0.306 nan 8.310 nan 0.000 0.516 184 A N 2.380 125.000 122.820 -0.332 0.000 2.220 184 A HA 0.645 4.965 4.320 -0.000 0.000 0.211 184 A C 1.315 178.805 177.584 -0.157 0.000 1.176 184 A CA 0.503 52.455 52.037 -0.142 0.000 0.834 184 A CB -0.946 18.122 19.000 0.114 0.000 0.868 184 A HN 2.164 nan 8.150 nan 0.000 0.488 185 G N -1.561 106.958 108.800 -0.468 0.000 2.337 185 G HA2 0.154 4.114 3.960 -0.000 0.000 0.197 185 G HA3 0.154 4.114 3.960 -0.000 0.000 0.197 185 G C -0.793 173.596 174.900 -0.853 0.000 1.238 185 G CA -0.442 44.296 45.100 -0.603 0.000 1.119 185 G HN 0.517 nan 8.290 nan 0.000 0.514 186 F N -0.693 119.294 119.950 0.062 0.000 2.599 186 F HA 0.804 5.331 4.527 -0.000 0.000 0.311 186 F C -0.172 175.726 175.800 0.163 0.000 1.076 186 F CA -0.850 57.206 58.000 0.094 0.000 0.937 186 F CB 2.136 41.163 39.000 0.045 0.000 1.282 186 F HN 0.574 nan 8.300 nan 0.000 0.460 187 L N 2.481 123.909 121.223 0.341 0.000 2.362 187 L HA 0.863 5.203 4.340 -0.000 0.000 0.275 187 L C -0.546 176.373 176.870 0.081 0.000 0.998 187 L CA -0.231 54.719 54.840 0.184 0.000 0.820 187 L CB 1.585 43.681 42.059 0.062 0.000 1.270 187 L HN 0.681 nan 8.230 nan 0.000 0.415 188 S N 3.608 119.294 115.700 -0.023 0.000 2.579 188 S HA 0.785 5.255 4.470 -0.000 0.000 0.272 188 S C -1.143 173.180 174.600 -0.462 0.000 1.141 188 S CA -0.793 57.240 58.200 -0.278 0.000 0.843 188 S CB 1.408 64.642 63.200 0.057 0.000 1.122 188 S HN 0.928 nan 8.310 nan 0.000 0.468 189 C N 1.823 120.499 119.300 -1.040 0.000 2.698 189 C HA 0.944 5.404 4.460 -0.000 0.000 0.309 189 C C -1.917 172.552 174.990 -0.868 0.000 1.186 189 C CA -0.348 58.238 59.018 -0.719 0.000 1.474 189 C CB -0.033 27.175 27.740 -0.887 0.000 2.020 189 C HN 0.921 nan 8.230 nan 0.000 0.474 190 W N 1.981 123.172 121.300 -0.182 0.000 3.040 190 W HA 0.552 5.212 4.660 -0.000 0.000 0.344 190 W C -1.256 175.177 176.519 -0.143 0.000 1.201 190 W CA -0.717 56.548 57.345 -0.133 0.000 1.119 190 W CB 0.352 29.783 29.460 -0.047 0.000 1.478 190 W HN 0.544 nan 8.180 nan 0.000 0.586 191 Y N 1.775 122.224 120.300 0.248 0.000 2.365 191 Y HA 0.138 4.688 4.550 -0.000 0.000 0.340 191 Y C 1.513 177.490 175.900 0.127 0.000 1.016 191 Y CA -0.086 58.099 58.100 0.141 0.000 1.196 191 Y CB 1.235 39.752 38.460 0.094 0.000 1.167 191 Y HN 0.405 nan 8.280 nan 0.000 0.509 192 Q N 1.763 121.688 119.800 0.208 0.000 2.096 192 Q HA -0.067 4.273 4.340 -0.000 0.000 0.197 192 Q C 1.377 177.446 176.000 0.114 0.000 0.964 192 Q CA 2.204 58.090 55.803 0.138 0.000 0.838 192 Q CB 0.240 29.042 28.738 0.108 0.000 0.906 192 Q HN 0.887 nan 8.270 nan 0.000 0.444 193 T N -3.833 110.791 114.554 0.117 0.000 3.463 193 T HA 0.490 4.840 4.350 -0.000 0.000 0.203 193 T C 0.065 174.821 174.700 0.094 0.000 0.955 193 T CA 0.297 62.442 62.100 0.075 0.000 1.230 193 T CB -0.009 68.881 68.868 0.036 0.000 1.392 193 T HN 0.358 nan 8.240 nan 0.000 0.361 194 S N 0.215 115.978 115.700 0.105 0.000 2.744 194 S HA 0.417 4.887 4.470 -0.000 0.000 0.284 194 S C -1.725 172.927 174.600 0.087 0.000 0.979 194 S CA -1.061 57.196 58.200 0.096 0.000 0.870 194 S CB 0.540 63.711 63.200 -0.050 0.000 1.094 194 S HN 0.879 nan 8.310 nan 0.000 0.458 195 L N 2.479 123.777 121.223 0.126 0.000 2.410 195 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 195 L C -0.862 176.030 176.870 0.038 0.000 1.144 195 L CA -0.041 54.861 54.840 0.103 0.000 0.863 195 L CB -0.108 42.062 42.059 0.185 0.000 1.140 195 L HN 0.699 nan 8.230 nan 0.000 0.463 196 I N 6.661 127.245 120.570 0.023 0.000 2.465 196 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 196 I C -0.145 175.987 176.117 0.025 0.000 1.014 196 I CA -0.480 60.827 61.300 0.011 0.000 1.093 196 I CB 1.461 39.458 38.000 -0.004 0.000 1.267 196 I HN 0.591 nan 8.210 nan 0.000 0.431 197 L N 6.917 128.153 121.223 0.022 0.000 2.352 197 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 197 L C -1.993 174.889 176.870 0.020 0.000 1.034 197 L CA -1.535 53.323 54.840 0.030 0.000 0.806 197 L CB 1.839 43.913 42.059 0.024 0.000 1.244 197 L HN 0.394 nan 8.230 nan 0.000 0.447 198 P HA 0.410 nan 4.420 nan 0.000 0.281 198 P C -2.757 174.551 177.300 0.013 0.000 1.281 198 P CA -1.834 61.276 63.100 0.017 0.000 0.811 198 P CB 0.087 31.800 31.700 0.022 0.000 1.154 199 P HA 0.027 nan 4.420 nan 0.000 0.271 199 P C 0.094 177.400 177.300 0.010 0.000 1.233 199 P CA 0.483 63.588 63.100 0.008 0.000 0.789 199 P CB -0.026 31.679 31.700 0.007 0.000 0.951 200 E N -2.547 117.658 120.200 0.008 0.000 3.253 200 E HA -0.194 4.156 4.350 -0.000 0.000 0.284 200 E C -0.435 176.171 176.600 0.011 0.000 0.958 200 E CA 1.307 57.713 56.400 0.009 0.000 0.917 200 E CB -2.563 27.143 29.700 0.010 0.000 1.466 200 E HN 0.422 nan 8.360 nan 0.000 0.455 201 T N 0.600 115.161 114.554 0.012 0.000 2.779 201 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 201 T C -0.170 174.535 174.700 0.009 0.000 0.987 201 T CA -0.003 62.105 62.100 0.013 0.000 0.966 201 T CB 2.354 71.233 68.868 0.020 0.000 0.933 201 T HN 0.108 nan 8.240 nan 0.000 0.442 202 T N 1.702 116.260 114.554 0.007 0.000 2.906 202 T HA 0.754 5.104 4.350 -0.000 0.000 0.295 202 T C 0.306 175.003 174.700 -0.004 0.000 1.075 202 T CA 0.890 62.991 62.100 0.001 0.000 1.005 202 T CB 1.052 69.921 68.868 0.002 0.000 1.136 202 T HN 1.084 nan 8.240 nan 0.000 0.498 203 G N 2.300 111.092 108.800 -0.013 0.000 2.475 203 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.223 203 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.223 203 G C -0.810 174.052 174.900 -0.063 0.000 1.201 203 G CA -0.165 44.919 45.100 -0.027 0.000 0.962 203 G HN 0.878 nan 8.290 nan 0.000 0.586 204 Q N -0.269 119.465 119.800 -0.109 0.000 2.337 204 Q HA 0.594 4.934 4.340 -0.000 0.000 0.266 204 Q C 0.058 175.859 176.000 -0.332 0.000 1.023 204 Q CA -0.482 55.166 55.803 -0.258 0.000 0.829 204 Q CB 2.352 30.844 28.738 -0.411 0.000 1.306 204 Q HN 1.376 nan 8.270 nan 0.000 0.449 205 V N 0.395 120.101 119.914 -0.346 0.000 2.630 205 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 205 V C -1.360 174.475 176.094 -0.432 0.000 1.046 205 V CA -0.428 61.693 62.300 -0.298 0.000 0.934 205 V CB 1.039 32.728 31.823 -0.223 0.000 1.003 205 V HN 0.696 nan 8.190 nan 0.000 0.451 206 Y N 2.787 123.001 120.300 -0.144 0.000 2.598 206 Y HA 0.773 5.323 4.550 -0.000 0.000 0.340 206 Y C -0.045 175.796 175.900 -0.098 0.000 1.038 206 Y CA -0.952 57.098 58.100 -0.084 0.000 1.100 206 Y CB 2.185 40.612 38.460 -0.056 0.000 1.281 206 Y HN 0.594 nan 8.280 nan 0.000 0.488 207 L N 2.626 123.956 121.223 0.179 0.000 2.346 207 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 207 L C -1.413 175.504 176.870 0.077 0.000 1.007 207 L CA -1.056 53.885 54.840 0.168 0.000 0.818 207 L CB 1.652 43.864 42.059 0.255 0.000 1.284 207 L HN 0.323 nan 8.230 nan 0.000 0.424 208 L N 2.035 123.279 121.223 0.035 0.000 2.322 208 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 208 L C 0.102 176.804 176.870 -0.281 0.000 1.014 208 L CA 0.018 54.746 54.840 -0.185 0.000 0.815 208 L CB 1.845 43.750 42.059 -0.256 0.000 1.247 208 L HN 0.667 nan 8.230 nan 0.000 0.421 209 S N 2.197 117.634 115.700 -0.438 0.000 2.501 209 S HA 0.860 5.330 4.470 -0.000 0.000 0.301 209 S C -0.722 173.533 174.600 -0.575 0.000 1.096 209 S CA -0.596 57.341 58.200 -0.439 0.000 1.063 209 S CB 1.211 64.180 63.200 -0.385 0.000 1.042 209 S HN 0.187 nan 8.310 nan 0.000 0.494 210 F N 0.943 120.653 119.950 -0.400 0.000 2.593 210 F HA 0.789 5.316 4.527 -0.000 0.000 0.320 210 F C -0.350 175.332 175.800 -0.196 0.000 1.060 210 F CA -1.351 56.506 58.000 -0.239 0.000 0.940 210 F CB 1.566 40.443 39.000 -0.206 0.000 1.268 210 F HN 0.584 nan 8.300 nan 0.000 0.475 211 I N 1.443 122.104 120.570 0.152 0.000 2.619 211 I HA 0.738 4.908 4.170 -0.000 0.000 0.292 211 I C -0.962 175.182 176.117 0.046 0.000 1.100 211 I CA -0.272 61.117 61.300 0.149 0.000 1.043 211 I CB 1.824 39.994 38.000 0.283 0.000 1.239 211 I HN 0.638 nan 8.210 nan 0.000 0.420 212 S N 5.020 120.702 115.700 -0.029 0.000 2.587 212 S HA 0.950 5.420 4.470 -0.000 0.000 0.269 212 S C -0.980 173.500 174.600 -0.201 0.000 1.154 212 S CA -0.581 57.551 58.200 -0.113 0.000 0.824 212 S CB 0.997 64.147 63.200 -0.083 0.000 1.118 212 S HN 1.017 nan 8.310 nan 0.000 0.462 213 A N 0.237 122.866 122.820 -0.317 0.000 2.295 213 A HA 0.736 5.056 4.320 -0.000 0.000 0.318 213 A C 0.176 177.661 177.584 -0.166 0.000 1.134 213 A CA -0.646 51.132 52.037 -0.432 0.000 0.827 213 A CB 0.069 18.479 19.000 -0.983 0.000 1.136 213 A HN 1.041 nan 8.150 nan 0.000 0.493 214 C N 1.549 120.829 119.300 -0.034 0.000 2.362 214 C HA 0.448 4.908 4.460 -0.000 0.000 0.363 214 C C -0.809 174.217 174.990 0.060 0.000 1.220 214 C CA -0.580 58.453 59.018 0.025 0.000 2.379 214 C CB 0.778 28.556 27.740 0.064 0.000 2.351 214 C HN 0.779 nan 8.230 nan 0.000 0.582 215 P HA -0.136 nan 4.420 nan 0.000 0.231 215 P C 0.824 178.155 177.300 0.052 0.000 1.158 215 P CA 1.337 64.460 63.100 0.040 0.000 0.763 215 P CB 0.007 31.716 31.700 0.015 0.000 0.805 216 D N -0.589 119.852 120.400 0.068 0.000 2.097 216 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 216 D C 0.491 176.802 176.300 0.018 0.000 0.989 216 D CA 0.387 54.406 54.000 0.032 0.000 0.827 216 D CB -0.316 40.525 40.800 0.067 0.000 0.966 216 D HN 0.032 nan 8.370 nan 0.000 0.456 217 F N 1.439 121.349 119.950 -0.067 0.000 2.613 217 F HA -0.123 4.404 4.527 -0.000 0.000 0.373 217 F C 0.680 176.441 175.800 -0.065 0.000 1.085 217 F CA 1.040 59.009 58.000 -0.051 0.000 1.309 217 F CB 0.389 39.388 39.000 -0.003 0.000 0.986 217 F HN -0.192 nan 8.300 nan 0.000 0.592 218 K N 4.526 124.697 120.400 -0.381 0.000 2.502 218 K HA 0.707 5.027 4.320 -0.000 0.000 0.257 218 K C -1.876 174.615 176.600 -0.183 0.000 0.938 218 K CA -1.076 55.100 56.287 -0.184 0.000 0.819 218 K CB 2.542 34.955 32.500 -0.144 0.000 1.333 218 K HN 0.251 nan 8.250 nan 0.000 0.434 219 L N 2.185 123.363 121.223 -0.076 0.000 2.445 219 L HA 0.568 4.908 4.340 -0.000 0.000 0.262 219 L C -1.268 175.513 176.870 -0.149 0.000 0.974 219 L CA -0.298 54.481 54.840 -0.103 0.000 0.822 219 L CB 2.009 43.888 42.059 -0.301 0.000 1.339 219 L HN 0.804 nan 8.230 nan 0.000 0.409 220 R N 3.146 123.652 120.500 0.010 0.000 2.716 220 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 220 R C -1.251 175.086 176.300 0.063 0.000 1.028 220 R CA -1.163 54.962 56.100 0.043 0.000 0.883 220 R CB 1.328 31.552 30.300 -0.127 0.000 1.250 220 R HN 0.477 nan 8.270 nan 0.000 0.465 221 L N 1.380 122.622 121.223 0.032 0.000 3.133 221 L HA -0.132 4.208 4.340 -0.000 0.000 0.697 221 L C -0.716 176.131 176.870 -0.038 0.000 1.093 221 L CA 0.071 54.851 54.840 -0.101 0.000 1.305 221 L CB -0.168 41.641 42.059 -0.417 0.000 1.841 221 L HN 0.882 nan 8.230 nan 0.000 0.896 222 M N 4.011 123.555 119.600 -0.094 0.000 2.249 222 M HA 0.201 4.681 4.480 -0.000 0.000 0.340 222 M C 0.268 176.438 176.300 -0.216 0.000 1.166 222 M CA 1.054 56.111 55.300 -0.404 0.000 1.115 222 M CB 0.380 32.774 32.600 -0.343 0.000 1.606 222 M HN 0.462 nan 8.290 nan 0.000 0.448 223 K N 2.170 122.449 120.400 -0.202 0.000 2.578 223 K HA 0.461 4.781 4.320 -0.000 0.000 0.287 223 K C -1.717 174.858 176.600 -0.042 0.000 1.010 223 K CA -0.971 55.265 56.287 -0.085 0.000 0.889 223 K CB 0.668 33.137 32.500 -0.052 0.000 1.514 223 K HN 0.392 nan 8.250 nan 0.000 0.424 224 D N 0.650 121.030 120.400 -0.033 0.000 2.362 224 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 224 D C -0.502 175.719 176.300 -0.131 0.000 1.132 224 D CA 0.246 54.224 54.000 -0.037 0.000 0.907 224 D CB 1.584 42.372 40.800 -0.021 0.000 1.195 224 D HN 0.536 nan 8.370 nan 0.000 0.429 225 T N 0.417 114.824 114.554 -0.245 0.000 2.928 225 T HA 0.120 4.470 4.350 -0.000 0.000 0.284 225 T C 0.692 175.294 174.700 -0.164 0.000 1.008 225 T CA -0.400 61.512 62.100 -0.314 0.000 1.057 225 T CB 1.045 69.528 68.868 -0.643 0.000 1.018 225 T HN 0.201 nan 8.240 nan 0.000 0.493 226 Q N 1.248 120.975 119.800 -0.122 0.000 2.322 226 Q HA 0.082 4.422 4.340 -0.000 0.000 0.203 226 Q C 1.288 177.251 176.000 -0.062 0.000 0.923 226 Q CA 0.299 56.060 55.803 -0.070 0.000 0.949 226 Q CB 0.180 28.890 28.738 -0.046 0.000 1.039 226 Q HN 0.856 nan 8.270 nan 0.000 0.496 227 T N -2.177 112.324 114.554 -0.088 0.000 3.163 227 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 227 T C 0.276 174.957 174.700 -0.032 0.000 1.056 227 T CA -0.148 61.919 62.100 -0.056 0.000 0.947 227 T CB 0.330 69.161 68.868 -0.061 0.000 1.016 227 T HN -0.048 nan 8.240 nan 0.000 0.554 228 I N 1.763 122.314 120.570 -0.031 0.000 2.842 228 I HA 0.581 4.751 4.170 -0.000 0.000 0.297 228 I C -1.305 174.808 176.117 -0.007 0.000 1.380 228 I CA -0.289 61.006 61.300 -0.007 0.000 1.018 228 I CB 2.151 40.158 38.000 0.013 0.000 1.311 228 I HN 0.457 nan 8.210 nan 0.000 0.439 229 S N 5.849 121.549 115.700 0.000 0.000 2.636 229 S HA 0.801 5.271 4.470 -0.000 0.000 0.266 229 S C -1.549 173.053 174.600 0.003 0.000 1.147 229 S CA -0.807 57.393 58.200 -0.000 0.000 0.815 229 S CB 2.543 65.740 63.200 -0.005 0.000 1.119 229 S HN 0.753 nan 8.310 nan 0.000 0.470 230 Q N -0.791 119.011 119.800 0.003 0.000 2.472 230 Q HA 0.612 4.952 4.340 -0.000 0.000 0.281 230 Q C -0.350 175.651 176.000 0.002 0.000 0.997 230 Q CA -0.528 55.277 55.803 0.004 0.000 0.828 230 Q CB 1.156 29.898 28.738 0.006 0.000 1.443 230 Q HN 0.842 nan 8.270 nan 0.000 0.390 231 T N -1.994 112.561 114.554 0.002 0.000 3.034 231 T HA 0.305 4.655 4.350 -0.000 0.000 0.248 231 T C 0.839 175.541 174.700 0.002 0.000 1.040 231 T CA 0.946 63.047 62.100 0.001 0.000 1.107 231 T CB 0.105 68.974 68.868 0.001 0.000 0.932 231 T HN 0.788 nan 8.240 nan 0.000 0.474 232 V N -1.461 118.455 119.914 0.003 0.000 3.078 232 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 232 V C -0.206 175.890 176.094 0.004 0.000 1.138 232 V CA -1.849 60.453 62.300 0.003 0.000 1.007 232 V CB 1.166 32.990 31.823 0.002 0.000 1.045 232 V HN 0.439 nan 8.190 nan 0.000 0.432 233 A N 3.211 126.034 122.820 0.004 0.000 2.540 233 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 233 A C 0.183 177.770 177.584 0.004 0.000 1.061 233 A CA -0.159 51.881 52.037 0.005 0.000 0.758 233 A CB -0.365 18.638 19.000 0.005 0.000 0.991 233 A HN 0.970 nan 8.150 nan 0.000 0.502 234 L N 1.825 123.051 121.223 0.005 0.000 2.452 234 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 234 L C 1.114 177.985 176.870 0.003 0.000 1.188 234 L CA 0.049 54.892 54.840 0.004 0.000 0.821 234 L CB 0.711 42.773 42.059 0.005 0.000 1.102 234 L HN 0.927 nan 8.230 nan 0.000 0.470 235 T N -1.990 112.565 114.554 0.002 0.000 2.916 235 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 235 T C -0.399 174.301 174.700 0.001 0.000 1.055 235 T CA -0.946 61.155 62.100 0.001 0.000 1.009 235 T CB 2.180 71.049 68.868 0.001 0.000 1.118 235 T HN 0.600 nan 8.240 nan 0.000 0.497 236 E N 0.000 120.200 120.200 -0.000 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 236 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440