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 2hld_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKXX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMXXXX XHPXXIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKXGTYP KISIFYNDPV SXXSFEPSEK PIFNAKTIXX XXXXXXXXXD DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 T N -1.134 113.445 114.554 0.042 0.000 2.828 2 T HA 0.496 4.846 4.350 0.000 0.000 0.290 2 T C 1.231 175.965 174.700 0.057 0.000 1.019 2 T CA 0.314 62.437 62.100 0.037 0.000 1.031 2 T CB 1.070 69.957 68.868 0.033 0.000 1.001 2 T HN 0.842 nan 8.240 nan 0.000 0.531 3 L N 0.676 121.927 121.223 0.047 0.000 2.093 3 L HA 0.074 4.414 4.340 0.000 0.000 0.208 3 L C 2.864 179.812 176.870 0.129 0.000 1.085 3 L CA 1.498 56.384 54.840 0.077 0.000 0.755 3 L CB -0.474 41.599 42.059 0.024 0.000 0.904 3 L HN 0.857 nan 8.230 nan 0.000 0.435 4 K N -0.145 120.305 120.400 0.083 0.000 2.009 4 K HA -0.244 4.076 4.320 0.000 0.000 0.210 4 K C 1.940 178.578 176.600 0.063 0.000 1.049 4 K CA 2.157 58.486 56.287 0.070 0.000 0.929 4 K CB -0.111 32.414 32.500 0.042 0.000 0.714 4 K HN 0.452 nan 8.250 nan 0.000 0.440 5 E N -0.160 120.076 120.200 0.059 0.000 2.033 5 E HA -0.216 4.134 4.350 0.000 0.000 0.199 5 E C 1.945 178.583 176.600 0.063 0.000 1.011 5 E CA 1.848 58.279 56.400 0.051 0.000 0.815 5 E CB -0.099 29.634 29.700 0.056 0.000 0.755 5 E HN 0.092 nan 8.360 nan 0.000 0.451 6 V N 1.453 121.440 119.914 0.121 0.000 2.392 6 V HA -0.259 3.861 4.120 0.000 0.000 0.249 6 V C 2.324 178.484 176.094 0.111 0.000 1.059 6 V CA 1.890 64.296 62.300 0.176 0.000 1.051 6 V CB -0.554 31.436 31.823 0.278 0.000 0.658 6 V HN 0.296 nan 8.190 nan 0.000 0.455 7 E N -0.394 119.875 120.200 0.115 0.000 2.110 7 E HA -0.220 4.130 4.350 0.000 0.000 0.193 7 E C 2.223 178.766 176.600 -0.095 0.000 0.988 7 E CA 1.334 57.709 56.400 -0.042 0.000 0.804 7 E CB 0.011 29.732 29.700 0.036 0.000 0.745 7 E HN 0.416 nan 8.360 nan 0.000 0.458 8 M N -0.229 119.339 119.600 -0.052 0.000 2.248 8 M HA -0.026 4.454 4.480 0.000 0.000 0.265 8 M C 2.313 178.543 176.300 -0.117 0.000 1.079 8 M CA 1.001 56.258 55.300 -0.071 0.000 1.150 8 M CB -0.944 31.632 32.600 -0.040 0.000 1.366 8 M HN -0.031 nan 8.290 nan 0.000 0.433 9 R N 0.905 121.322 120.500 -0.139 0.000 2.091 9 R HA -0.153 4.187 4.340 0.000 0.000 0.238 9 R C 2.086 178.152 176.300 -0.390 0.000 1.136 9 R CA 1.342 57.282 56.100 -0.266 0.000 0.959 9 R CB -0.714 29.405 30.300 -0.302 0.000 0.856 9 R HN 0.252 nan 8.270 nan 0.000 0.437 10 L N 0.677 121.708 121.223 -0.319 0.000 2.027 10 L HA -0.068 4.272 4.340 0.000 0.000 0.206 10 L C 1.851 178.604 176.870 -0.194 0.000 1.074 10 L CA 1.908 56.589 54.840 -0.265 0.000 0.745 10 L CB -0.406 41.547 42.059 -0.177 0.000 0.898 10 L HN 0.087 nan 8.230 nan 0.000 0.433 11 K N -1.142 119.156 120.400 -0.169 0.000 2.097 11 K HA -0.164 4.156 4.320 0.000 0.000 0.206 11 K C 2.369 178.902 176.600 -0.111 0.000 1.049 11 K CA 1.388 57.598 56.287 -0.128 0.000 0.933 11 K CB -0.270 32.165 32.500 -0.110 0.000 0.717 11 K HN 0.401 nan 8.250 nan 0.000 0.442 12 S N 0.744 116.369 115.700 -0.125 0.000 2.368 12 S HA -0.105 4.365 4.470 0.000 0.000 0.225 12 S C 1.828 176.362 174.600 -0.109 0.000 1.030 12 S CA 1.096 59.230 58.200 -0.110 0.000 0.999 12 S CB -0.132 62.998 63.200 -0.118 0.000 0.844 12 S HN 0.225 nan 8.310 nan 0.000 0.459 13 I N 0.742 121.226 120.570 -0.144 0.000 2.500 13 I HA -0.060 4.111 4.170 0.000 0.000 0.252 13 I C 2.472 178.544 176.117 -0.074 0.000 1.142 13 I CA 0.819 62.051 61.300 -0.115 0.000 1.451 13 I CB -0.186 37.721 38.000 -0.155 0.000 1.093 13 I HN 0.216 nan 8.210 nan 0.000 0.430 14 K N 0.613 120.966 120.400 -0.079 0.000 2.152 14 K HA -0.168 4.153 4.320 0.000 0.000 0.206 14 K C 1.826 178.398 176.600 -0.047 0.000 1.048 14 K CA 1.200 57.453 56.287 -0.056 0.000 0.933 14 K CB -0.180 32.282 32.500 -0.063 0.000 0.721 14 K HN 0.263 nan 8.250 nan 0.000 0.447 15 N N 1.087 119.755 118.700 -0.052 0.000 2.142 15 N HA -0.068 4.672 4.740 0.000 0.000 0.186 15 N C 1.797 177.285 175.510 -0.036 0.000 1.023 15 N CA 0.954 53.979 53.050 -0.042 0.000 0.852 15 N CB -0.105 38.355 38.487 -0.045 0.000 0.998 15 N HN 0.118 nan 8.380 nan 0.000 0.424 16 I N 1.291 121.837 120.570 -0.040 0.000 2.286 16 I HA -0.219 3.951 4.170 0.000 0.000 0.248 16 I C 2.407 178.509 176.117 -0.025 0.000 1.115 16 I CA 1.032 62.312 61.300 -0.033 0.000 1.392 16 I CB -0.112 37.867 38.000 -0.036 0.000 1.065 16 I HN 0.237 nan 8.210 nan 0.000 0.418 17 E N 1.126 121.311 120.200 -0.024 0.000 2.051 17 E HA -0.303 4.047 4.350 0.000 0.000 0.192 17 E C 2.217 178.807 176.600 -0.016 0.000 0.991 17 E CA 1.411 57.801 56.400 -0.017 0.000 0.799 17 E CB 0.030 29.722 29.700 -0.014 0.000 0.748 17 E HN 0.333 nan 8.360 nan 0.000 0.449 18 K N 0.320 120.708 120.400 -0.020 0.000 2.032 18 K HA -0.175 4.145 4.320 0.000 0.000 0.209 18 K C 2.219 178.809 176.600 -0.017 0.000 1.048 18 K CA 1.579 57.856 56.287 -0.018 0.000 0.927 18 K CB -0.135 32.352 32.500 -0.020 0.000 0.712 18 K HN 0.118 nan 8.250 nan 0.000 0.441 19 I N 0.678 121.236 120.570 -0.019 0.000 2.163 19 I HA -0.278 3.893 4.170 0.000 0.000 0.240 19 I C 2.429 178.536 176.117 -0.017 0.000 1.081 19 I CA 1.791 63.080 61.300 -0.018 0.000 1.353 19 I CB -0.488 37.500 38.000 -0.021 0.000 1.054 19 I HN 0.388 nan 8.210 nan 0.000 0.407 20 T N -1.176 113.368 114.554 -0.017 0.000 2.881 20 T HA -0.237 4.113 4.350 0.000 0.000 0.270 20 T C 1.851 176.543 174.700 -0.014 0.000 1.068 20 T CA 1.306 63.396 62.100 -0.016 0.000 1.131 20 T CB -0.313 68.546 68.868 -0.015 0.000 0.871 20 T HN 0.312 nan 8.240 nan 0.000 0.479 21 K N 0.989 121.382 120.400 -0.012 0.000 2.062 21 K HA -0.092 4.228 4.320 0.000 0.000 0.205 21 K C 2.326 178.920 176.600 -0.010 0.000 1.051 21 K CA 1.537 57.818 56.287 -0.010 0.000 0.941 21 K CB -0.504 31.991 32.500 -0.009 0.000 0.719 21 K HN 0.346 nan 8.250 nan 0.000 0.440 22 T N 1.476 116.023 114.554 -0.011 0.000 2.720 22 T HA -0.153 4.197 4.350 0.000 0.000 0.268 22 T C 1.801 176.494 174.700 -0.011 0.000 1.037 22 T CA 1.680 63.774 62.100 -0.011 0.000 1.144 22 T CB -0.098 68.764 68.868 -0.011 0.000 0.864 22 T HN 0.252 nan 8.240 nan 0.000 0.444 23 M N 0.368 119.959 119.600 -0.014 0.000 2.319 23 M HA 0.017 4.497 4.480 0.000 0.000 0.265 23 M C 2.395 178.684 176.300 -0.018 0.000 1.068 23 M CA 1.122 56.412 55.300 -0.017 0.000 1.118 23 M CB -0.157 32.431 32.600 -0.020 0.000 1.395 23 M HN 0.080 nan 8.290 nan 0.000 0.435 24 K N 1.064 121.455 120.400 -0.016 0.000 2.057 24 K HA -0.125 4.195 4.320 0.000 0.000 0.206 24 K C 1.688 178.280 176.600 -0.013 0.000 1.050 24 K CA 1.291 57.569 56.287 -0.015 0.000 0.935 24 K CB -0.055 32.439 32.500 -0.010 0.000 0.715 24 K HN 0.275 nan 8.250 nan 0.000 0.439 25 I N 0.538 121.102 120.570 -0.010 0.000 2.163 25 I HA -0.277 3.893 4.170 0.000 0.000 0.240 25 I C 2.258 178.371 176.117 -0.007 0.000 1.081 25 I CA 0.854 62.149 61.300 -0.007 0.000 1.353 25 I CB -0.119 37.878 38.000 -0.006 0.000 1.054 25 I HN -0.046 nan 8.210 nan 0.000 0.407 26 V N 0.946 120.855 119.914 -0.008 0.000 2.287 26 V HA -0.321 3.799 4.120 0.000 0.000 0.248 26 V C 2.505 178.593 176.094 -0.011 0.000 1.053 26 V CA 2.066 64.362 62.300 -0.007 0.000 1.027 26 V CB -0.997 30.822 31.823 -0.006 0.000 0.646 26 V HN 0.532 nan 8.190 nan 0.000 0.447 27 A N -1.210 121.597 122.820 -0.022 0.000 2.259 27 A HA -0.121 4.200 4.320 0.000 0.000 0.212 27 A C 2.354 179.919 177.584 -0.032 0.000 1.178 27 A CA 1.690 53.704 52.037 -0.038 0.000 0.734 27 A CB -0.382 18.587 19.000 -0.051 0.000 0.774 27 A HN 0.496 nan 8.150 nan 0.000 0.481 28 S N -1.033 114.657 115.700 -0.017 0.000 2.441 28 S HA -0.079 4.391 4.470 0.000 0.000 0.224 28 S C 2.279 176.878 174.600 -0.002 0.000 1.043 28 S CA 1.362 59.556 58.200 -0.010 0.000 0.948 28 S CB -0.256 62.940 63.200 -0.005 0.000 0.810 28 S HN 0.887 nan 8.310 nan 0.000 0.504 29 T N 0.960 115.515 114.554 0.002 0.000 2.915 29 T HA -0.001 4.349 4.350 0.000 0.000 0.269 29 T C 1.628 176.341 174.700 0.021 0.000 1.071 29 T CA 0.838 62.945 62.100 0.011 0.000 1.132 29 T CB -0.220 68.655 68.868 0.011 0.000 0.878 29 T HN 0.252 nan 8.240 nan 0.000 0.479 30 R N 0.014 120.524 120.500 0.017 0.000 2.193 30 R HA 0.306 4.646 4.340 0.000 0.000 0.213 30 R C 2.468 178.790 176.300 0.037 0.000 1.055 30 R CA 0.550 56.673 56.100 0.038 0.000 0.995 30 R CB -0.396 29.912 30.300 0.013 0.000 0.893 30 R HN 0.379 nan 8.270 nan 0.000 0.459 31 L N 0.160 121.387 121.223 0.006 0.000 2.012 31 L HA -0.206 4.134 4.340 0.000 0.000 0.210 31 L C 2.131 179.021 176.870 0.033 0.000 1.073 31 L CA 1.430 56.276 54.840 0.009 0.000 0.748 31 L CB -0.297 41.761 42.059 -0.002 0.000 0.891 31 L HN 0.140 nan 8.230 nan 0.000 0.431 32 S N -0.835 114.883 115.700 0.030 0.000 2.423 32 S HA -0.169 4.302 4.470 0.000 0.000 0.231 32 S C 1.836 176.461 174.600 0.041 0.000 1.014 32 S CA 0.907 59.126 58.200 0.031 0.000 0.965 32 S CB -0.108 63.106 63.200 0.022 0.000 0.785 32 S HN 0.186 nan 8.310 nan 0.000 0.495 33 K N 1.435 121.869 120.400 0.055 0.000 2.439 33 K HA 0.171 4.491 4.320 0.000 0.000 0.197 33 K C 1.115 177.770 176.600 0.091 0.000 1.041 33 K CA 0.779 57.106 56.287 0.067 0.000 0.970 33 K CB -0.068 32.482 32.500 0.083 0.000 0.773 33 K HN 0.311 nan 8.250 nan 0.000 0.479 34 A N -0.984 121.903 122.820 0.111 0.000 2.600 34 A HA 0.199 4.519 4.320 0.000 0.000 0.252 34 A C 0.985 178.622 177.584 0.089 0.000 1.200 34 A CA -0.342 51.779 52.037 0.141 0.000 0.981 34 A CB 0.234 19.411 19.000 0.296 0.000 1.207 34 A HN 0.070 nan 8.150 nan 0.000 0.577 35 E N 0.738 120.974 120.200 0.060 0.000 2.299 35 E HA -0.005 4.345 4.350 0.000 0.000 0.193 35 E C 1.325 177.946 176.600 0.035 0.000 0.998 35 E CA 0.743 57.169 56.400 0.043 0.000 0.851 35 E CB 0.106 29.826 29.700 0.033 0.000 0.795 35 E HN 0.634 nan 8.360 nan 0.000 0.492 36 K N 0.366 120.786 120.400 0.033 0.000 2.099 36 K HA 0.131 4.451 4.320 0.000 0.000 0.203 36 K C 1.877 178.488 176.600 0.019 0.000 1.047 36 K CA 0.794 57.094 56.287 0.023 0.000 0.963 36 K CB 0.081 32.591 32.500 0.018 0.000 0.759 36 K HN -0.064 nan 8.250 nan 0.000 0.451 37 A N 1.374 124.205 122.820 0.019 0.000 2.239 37 A HA -0.080 4.240 4.320 0.000 0.000 0.209 37 A C 1.715 179.305 177.584 0.010 0.000 1.171 37 A CA 0.977 53.018 52.037 0.006 0.000 0.768 37 A CB -0.216 18.778 19.000 -0.010 0.000 0.790 37 A HN 0.138 nan 8.150 nan 0.000 0.478 38 K N -0.616 119.799 120.400 0.025 0.000 2.334 38 K HA 0.139 4.459 4.320 0.000 0.000 0.195 38 K C 1.172 177.784 176.600 0.020 0.000 1.045 38 K CA 0.181 56.484 56.287 0.027 0.000 1.004 38 K CB 0.072 32.599 32.500 0.046 0.000 0.837 38 K HN 0.350 nan 8.250 nan 0.000 0.510 39 I N 0.777 121.358 120.570 0.019 0.000 2.339 39 I HA -0.093 4.077 4.170 0.000 0.000 0.245 39 I C 1.926 178.050 176.117 0.011 0.000 1.096 39 I CA 1.101 62.411 61.300 0.017 0.000 1.408 39 I CB -0.981 37.029 38.000 0.017 0.000 1.092 39 I HN -0.016 nan 8.210 nan 0.000 0.423 40 S N 1.336 117.040 115.700 0.007 0.000 2.399 40 S HA -0.080 4.390 4.470 0.000 0.000 0.231 40 S C 2.146 176.745 174.600 -0.002 0.000 1.022 40 S CA 1.243 59.444 58.200 0.002 0.000 0.983 40 S CB -0.217 62.982 63.200 -0.002 0.000 0.803 40 S HN 0.524 nan 8.310 nan 0.000 0.480 41 A N 1.345 124.161 122.820 -0.006 0.000 2.016 41 A HA 0.031 4.351 4.320 0.000 0.000 0.217 41 A C 2.005 179.581 177.584 -0.013 0.000 1.162 41 A CA 0.959 52.985 52.037 -0.017 0.000 0.662 41 A CB -0.206 18.775 19.000 -0.033 0.000 0.812 41 A HN 0.398 nan 8.150 nan 0.000 0.450 42 K N -0.347 120.052 120.400 -0.002 0.000 2.167 42 K HA -0.016 4.304 4.320 0.000 0.000 0.203 42 K C 1.741 178.351 176.600 0.017 0.000 1.052 42 K CA 0.772 57.063 56.287 0.007 0.000 0.956 42 K CB 0.012 32.521 32.500 0.015 0.000 0.735 42 K HN 0.136 nan 8.250 nan 0.000 0.451 43 K N 0.786 121.195 120.400 0.016 0.000 2.057 43 K HA -0.047 4.273 4.320 0.000 0.000 0.206 43 K C 1.737 178.351 176.600 0.025 0.000 1.050 43 K CA 1.049 57.349 56.287 0.020 0.000 0.935 43 K CB -0.109 32.400 32.500 0.015 0.000 0.715 43 K HN 0.185 nan 8.250 nan 0.000 0.439 44 M N 1.210 120.821 119.600 0.017 0.000 2.740 44 M HA -0.097 4.383 4.480 0.000 0.000 0.230 44 M C -0.357 175.963 176.300 0.033 0.000 1.100 44 M CA 0.871 56.184 55.300 0.022 0.000 1.047 44 M CB 0.036 32.640 32.600 0.007 0.000 1.652 44 M HN -0.098 nan 8.290 nan 0.000 0.528 45 D N -0.322 120.100 120.400 0.036 0.000 2.431 45 D HA 0.059 4.699 4.640 0.000 0.000 0.213 45 D C 0.982 177.330 176.300 0.079 0.000 1.130 45 D CA 0.284 54.317 54.000 0.055 0.000 0.834 45 D CB 0.544 41.361 40.800 0.028 0.000 0.985 45 D HN 0.230 nan 8.370 nan 0.000 0.504 46 E N -0.381 119.861 120.200 0.069 0.000 2.498 46 E HA 0.239 4.589 4.350 0.000 0.000 0.203 46 E C 0.927 177.576 176.600 0.082 0.000 1.013 46 E CA 0.035 56.480 56.400 0.075 0.000 0.927 46 E CB 1.049 30.782 29.700 0.054 0.000 1.012 46 E HN 0.124 nan 8.360 nan 0.000 0.482 47 A N 0.423 123.292 122.820 0.081 0.000 2.430 47 A HA 0.177 4.497 4.320 0.000 0.000 0.243 47 A C 1.404 179.054 177.584 0.111 0.000 1.254 47 A CA 0.085 52.170 52.037 0.080 0.000 0.914 47 A CB 0.420 19.454 19.000 0.057 0.000 0.998 47 A HN 0.087 nan 8.150 nan 0.000 0.515 48 E N -1.894 118.396 120.200 0.150 0.000 2.701 48 E HA 0.032 4.382 4.350 0.000 0.000 0.201 48 E C 0.582 177.391 176.600 0.348 0.000 0.961 48 E CA -0.000 56.526 56.400 0.210 0.000 1.659 48 E CB 0.276 30.099 29.700 0.206 0.000 1.970 48 E HN 0.360 nan 8.360 nan 0.000 1.021 49 Q N 0.640 120.619 119.800 0.299 0.000 2.246 49 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 49 Q C 1.369 177.536 176.000 0.278 0.000 0.883 49 Q CA 0.123 56.145 55.803 0.365 0.000 0.952 49 Q CB 1.119 29.988 28.738 0.218 0.000 1.078 49 Q HN 0.235 nan 8.270 nan 0.000 0.493 50 L N -0.566 120.793 121.223 0.227 0.000 2.416 50 L HA 0.061 4.401 4.340 0.000 0.000 0.216 50 L C 1.687 178.651 176.870 0.157 0.000 1.098 50 L CA 0.631 55.566 54.840 0.158 0.000 0.840 50 L CB -0.204 41.922 42.059 0.112 0.000 0.981 50 L HN 0.117 nan 8.230 nan 0.000 0.462 51 F N -0.777 119.193 119.950 0.033 0.000 2.113 51 F HA -0.228 4.299 4.527 0.000 0.000 0.297 51 F C 1.751 177.501 175.800 -0.083 0.000 1.103 51 F CA 1.671 59.624 58.000 -0.078 0.000 1.248 51 F CB -0.401 38.477 39.000 -0.205 0.000 0.999 51 F HN 0.088 nan 8.300 nan 0.000 0.475 52 Y N 0.354 120.753 120.300 0.165 0.000 2.516 52 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 52 Y C 2.294 178.182 175.900 -0.020 0.000 1.131 52 Y CA 0.714 58.843 58.100 0.048 0.000 1.281 52 Y CB -0.449 38.205 38.460 0.322 0.000 1.013 52 Y HN -0.047 nan 8.280 nan 0.000 0.554 53 K N 0.257 120.745 120.400 0.147 0.000 2.062 53 K HA -0.078 4.243 4.320 0.000 0.000 0.205 53 K C 1.491 178.084 176.600 -0.012 0.000 1.051 53 K CA 0.771 57.103 56.287 0.074 0.000 0.941 53 K CB -0.286 32.265 32.500 0.085 0.000 0.719 53 K HN 0.339 nan 8.250 nan 0.000 0.440 54 N N 1.080 119.741 118.700 -0.066 0.000 2.106 54 N HA -0.115 4.625 4.740 0.000 0.000 0.188 54 N C 1.568 176.977 175.510 -0.168 0.000 1.029 54 N CA 1.291 54.277 53.050 -0.106 0.000 0.848 54 N CB -0.224 38.198 38.487 -0.108 0.000 1.007 54 N HN 0.119 nan 8.380 nan 0.000 0.423 55 A N 0.720 123.353 122.820 -0.312 0.000 2.239 55 A HA 0.180 4.500 4.320 0.000 0.000 0.209 55 A C 1.016 178.490 177.584 -0.184 0.000 1.171 55 A CA 1.466 53.308 52.037 -0.324 0.000 0.768 55 A CB -1.000 17.632 19.000 -0.613 0.000 0.790 55 A HN 0.451 nan 8.150 nan 0.000 0.478 56 E N -2.669 117.462 120.200 -0.115 0.000 2.494 56 E HA -0.275 4.075 4.350 0.000 0.000 0.249 56 E C 0.751 177.311 176.600 -0.067 0.000 1.184 56 E CA 2.015 58.380 56.400 -0.057 0.000 0.727 56 E CB -2.814 26.855 29.700 -0.051 0.000 1.281 56 E HN 1.782 nan 8.360 nan 0.000 0.405 57 T N -0.967 113.550 114.554 -0.062 0.000 4.096 57 T HA 0.515 4.865 4.350 0.000 0.000 0.241 57 T C 0.902 175.376 174.700 -0.377 0.000 0.869 57 T CA 1.733 63.763 62.100 -0.118 0.000 0.909 57 T CB -0.882 68.036 68.868 0.083 0.000 1.260 57 T HN 1.413 nan 8.240 nan 0.000 0.692 72 E N 1.412 121.815 120.200 0.338 0.000 2.356 72 E HA 0.730 5.081 4.350 0.000 0.000 0.275 72 E C -1.651 174.947 176.600 -0.004 0.000 0.904 72 E CA -1.013 55.524 56.400 0.230 0.000 0.757 72 E CB 1.807 31.599 29.700 0.154 0.000 1.232 72 E HN 0.557 nan 8.360 nan 0.000 0.442 73 L N 5.522 126.564 121.223 -0.301 0.000 2.366 73 L HA 0.474 4.815 4.340 0.000 0.000 0.266 73 L C -1.248 175.507 176.870 -0.191 0.000 1.010 73 L CA -0.187 54.347 54.840 -0.510 0.000 0.879 73 L CB 0.825 42.239 42.059 -1.076 0.000 1.228 73 L HN 0.522 nan 8.230 nan 0.000 0.439 74 I N 5.217 125.744 120.570 -0.072 0.000 2.396 74 I HA 0.184 4.355 4.170 0.000 0.000 0.289 74 I C -0.244 175.875 176.117 0.002 0.000 1.056 74 I CA -0.513 60.805 61.300 0.031 0.000 1.365 74 I CB 1.149 39.214 38.000 0.108 0.000 1.407 74 I HN 0.225 nan 8.210 nan 0.000 0.509 75 V N 6.734 126.653 119.914 0.007 0.000 2.432 75 V HA 0.508 4.629 4.120 0.000 0.000 0.271 75 V C 0.468 176.605 176.094 0.072 0.000 1.046 75 V CA -0.382 61.917 62.300 -0.002 0.000 0.945 75 V CB 0.943 32.735 31.823 -0.052 0.000 0.992 75 V HN 0.827 nan 8.190 nan 0.000 0.471 76 A N 6.990 129.842 122.820 0.053 0.000 2.332 76 A HA 0.893 5.213 4.320 0.000 0.000 0.300 76 A C -0.905 176.694 177.584 0.024 0.000 1.153 76 A CA -0.419 51.665 52.037 0.077 0.000 0.764 76 A CB 0.716 19.745 19.000 0.049 0.000 1.174 76 A HN 0.752 nan 8.150 nan 0.000 0.467 77 I N 2.612 123.201 120.570 0.031 0.000 2.498 77 I HA 0.556 4.726 4.170 0.000 0.000 0.290 77 I C 0.758 176.846 176.117 -0.049 0.000 1.032 77 I CA -0.325 60.966 61.300 -0.015 0.000 1.073 77 I CB 2.634 40.626 38.000 -0.015 0.000 1.251 77 I HN 0.794 nan 8.210 nan 0.000 0.426 78 T N 0.866 115.344 114.554 -0.125 0.000 1.812 78 T HA 0.662 5.012 4.350 0.000 0.000 0.173 78 T C 0.224 174.841 174.700 -0.137 0.000 0.710 78 T CA 0.103 62.065 62.100 -0.230 0.000 1.065 78 T CB 0.714 69.217 68.868 -0.608 0.000 3.214 78 T HN 0.653 nan 8.240 nan 0.000 0.403 79 S N -0.083 115.530 115.700 -0.144 0.000 2.724 79 S HA 0.454 4.924 4.470 0.000 0.000 0.278 79 S C -0.896 173.815 174.600 0.185 0.000 1.190 79 S CA -0.483 57.753 58.200 0.061 0.000 0.860 79 S CB 0.855 64.126 63.200 0.118 0.000 1.206 79 S HN 0.325 nan 8.310 nan 0.000 0.507 80 D N 0.506 120.992 120.400 0.142 0.000 2.271 80 D HA 0.213 4.853 4.640 0.000 0.000 0.206 80 D C -0.007 176.345 176.300 0.086 0.000 0.967 80 D CA 0.726 54.793 54.000 0.111 0.000 0.867 80 D CB 0.028 40.861 40.800 0.056 0.000 0.960 80 D HN 0.347 nan 8.370 nan 0.000 0.509 81 K N 1.175 121.622 120.400 0.078 0.000 2.339 81 K HA 0.390 4.710 4.320 0.000 0.000 0.286 81 K C 0.744 177.239 176.600 -0.176 0.000 1.050 81 K CA -0.333 55.943 56.287 -0.019 0.000 0.956 81 K CB 1.501 34.002 32.500 0.002 0.000 0.990 81 K HN 0.019 nan 8.250 nan 0.000 0.475 82 G N 1.661 110.340 108.800 -0.202 0.000 2.514 82 G HA2 0.136 4.096 3.960 0.000 0.000 0.245 82 G HA3 0.136 4.096 3.960 0.000 0.000 0.245 82 G C 0.159 174.947 174.900 -0.188 0.000 1.488 82 G CA -0.658 44.274 45.100 -0.279 0.000 1.063 82 G HN 0.766 nan 8.290 nan 0.000 0.557 83 L N -1.647 119.492 121.223 -0.139 0.000 3.678 83 L HA -0.258 4.082 4.340 0.000 0.000 0.425 83 L C 1.251 178.074 176.870 -0.078 0.000 1.240 83 L CA 0.230 55.018 54.840 -0.087 0.000 0.876 83 L CB -2.209 39.811 42.059 -0.065 0.000 1.766 83 L HN 0.647 nan 8.230 nan 0.000 0.917 84 C N -4.315 114.932 119.300 -0.088 0.000 3.730 84 C HA 0.765 5.225 4.460 0.000 0.000 0.397 84 C C 1.624 176.605 174.990 -0.014 0.000 1.468 84 C CA 0.063 59.048 59.018 -0.055 0.000 1.931 84 C CB 0.067 27.773 27.740 -0.056 0.000 2.773 84 C HN 1.242 nan 8.230 nan 0.000 0.692 85 G N 2.153 110.947 108.800 -0.011 0.000 2.601 85 G HA2 -0.185 3.775 3.960 0.000 0.000 0.224 85 G HA3 -0.185 3.775 3.960 0.000 0.000 0.224 85 G C 0.917 175.861 174.900 0.073 0.000 1.171 85 G CA 0.741 45.860 45.100 0.032 0.000 1.009 85 G HN 0.885 nan 8.290 nan 0.000 0.589 86 S N 0.855 116.633 115.700 0.131 0.000 2.419 86 S HA -0.071 4.399 4.470 0.000 0.000 0.235 86 S C 2.349 177.078 174.600 0.214 0.000 1.019 86 S CA 1.531 59.832 58.200 0.168 0.000 0.982 86 S CB -0.282 63.039 63.200 0.202 0.000 0.789 86 S HN 0.649 nan 8.310 nan 0.000 0.490 87 I N 2.389 123.078 120.570 0.198 0.000 2.132 87 I HA -0.296 3.874 4.170 0.000 0.000 0.238 87 I C 2.250 178.463 176.117 0.160 0.000 1.012 87 I CA 2.107 63.473 61.300 0.110 0.000 1.288 87 I CB -1.455 36.549 38.000 0.006 0.000 0.997 87 I HN 0.364 nan 8.210 nan 0.000 0.402 88 H N 0.081 119.156 119.070 0.009 0.000 2.563 88 H HA -0.029 4.527 4.556 0.000 0.000 0.272 88 H C 2.107 177.447 175.328 0.020 0.000 1.005 88 H CA 1.082 57.134 56.048 0.007 0.000 1.171 88 H CB 0.038 29.798 29.762 -0.003 0.000 1.351 88 H HN 0.469 nan 8.280 nan 0.000 0.602 89 S N -1.638 114.146 115.700 0.139 0.000 2.891 89 S HA -0.022 4.448 4.470 0.000 0.000 0.247 89 S C 1.810 176.451 174.600 0.068 0.000 1.063 89 S CA -0.312 57.937 58.200 0.082 0.000 0.857 89 S CB 0.154 63.395 63.200 0.068 0.000 0.800 89 S HN 0.238 nan 8.310 nan 0.000 0.540 90 Q N 0.148 120.016 119.800 0.113 0.000 2.364 90 Q HA 0.070 4.410 4.340 0.000 0.000 0.209 90 Q C 1.688 177.740 176.000 0.086 0.000 0.977 90 Q CA 0.946 56.808 55.803 0.098 0.000 0.885 90 Q CB -0.162 28.663 28.738 0.144 0.000 0.941 90 Q HN 0.512 nan 8.270 nan 0.000 0.464 91 L N -1.073 120.207 121.223 0.094 0.000 2.408 91 L HA 0.174 4.514 4.340 0.000 0.000 0.215 91 L C 1.861 178.709 176.870 -0.037 0.000 1.081 91 L CA 0.841 55.714 54.840 0.055 0.000 0.840 91 L CB -0.058 42.049 42.059 0.079 0.000 1.002 91 L HN -0.001 nan 8.230 nan 0.000 0.468 92 A N -0.916 121.890 122.820 -0.024 0.000 2.066 92 A HA -0.130 4.190 4.320 0.000 0.000 0.218 92 A C 2.201 179.754 177.584 -0.053 0.000 1.157 92 A CA 1.090 53.100 52.037 -0.044 0.000 0.670 92 A CB -0.405 18.584 19.000 -0.018 0.000 0.804 92 A HN 0.376 nan 8.150 nan 0.000 0.453 93 K N -0.491 119.886 120.400 -0.039 0.000 2.365 93 K HA 0.037 4.357 4.320 0.000 0.000 0.199 93 K C 1.917 178.478 176.600 -0.064 0.000 1.045 93 K CA 0.794 57.058 56.287 -0.039 0.000 0.962 93 K CB -0.098 32.391 32.500 -0.019 0.000 0.759 93 K HN 0.478 nan 8.250 nan 0.000 0.469 94 A N 0.392 123.131 122.820 -0.135 0.000 1.997 94 A HA 0.001 4.321 4.320 0.000 0.000 0.212 94 A C 1.969 179.272 177.584 -0.467 0.000 1.178 94 A CA 0.277 52.148 52.037 -0.277 0.000 0.698 94 A CB 0.010 18.813 19.000 -0.329 0.000 0.842 94 A HN 0.042 nan 8.150 nan 0.000 0.458 95 V N 0.302 119.979 119.914 -0.396 0.000 3.140 95 V HA -0.211 3.909 4.120 0.000 0.000 0.269 95 V C 2.377 178.478 176.094 0.011 0.000 1.149 95 V CA 1.955 64.116 62.300 -0.233 0.000 1.162 95 V CB -1.065 30.697 31.823 -0.102 0.000 0.756 95 V HN 0.485 nan 8.190 nan 0.000 0.523 96 R N -0.443 120.073 120.500 0.028 0.000 2.064 96 R HA 0.165 4.505 4.340 0.000 0.000 0.210 96 R C 2.552 178.900 176.300 0.080 0.000 1.221 96 R CA 0.275 56.478 56.100 0.172 0.000 1.055 96 R CB -0.227 30.101 30.300 0.047 0.000 0.946 96 R HN 0.266 nan 8.270 nan 0.000 0.459 97 R N -0.077 120.434 120.500 0.018 0.000 2.096 97 R HA -0.197 4.143 4.340 0.000 0.000 0.240 97 R C 2.140 178.467 176.300 0.047 0.000 1.139 97 R CA 1.972 58.089 56.100 0.028 0.000 0.952 97 R CB -0.446 29.870 30.300 0.026 0.000 0.854 97 R HN 0.333 nan 8.270 nan 0.000 0.436 98 H N -0.695 118.339 119.070 -0.061 0.000 2.502 98 H HA 0.046 4.602 4.556 0.000 0.000 0.283 98 H C 1.222 176.530 175.328 -0.033 0.000 1.015 98 H CA 0.727 56.767 56.048 -0.013 0.000 1.298 98 H CB 0.301 30.078 29.762 0.025 0.000 1.411 98 H HN 0.024 nan 8.280 nan 0.000 0.556 99 L N 0.286 121.501 121.223 -0.013 0.000 2.611 99 L HA 0.063 4.403 4.340 0.000 0.000 0.229 99 L C 1.277 178.088 176.870 -0.100 0.000 1.137 99 L CA 0.234 55.015 54.840 -0.098 0.000 0.901 99 L CB -0.163 41.768 42.059 -0.214 0.000 1.098 99 L HN 0.278 nan 8.230 nan 0.000 0.456 100 N N 0.183 118.855 118.700 -0.047 0.000 2.106 100 N HA -0.162 4.578 4.740 0.000 0.000 0.188 100 N C 0.929 176.405 175.510 -0.056 0.000 1.029 100 N CA 1.539 54.572 53.050 -0.028 0.000 0.848 100 N CB -0.064 38.416 38.487 -0.013 0.000 1.007 100 N HN 0.330 nan 8.380 nan 0.000 0.423 101 D N 0.025 120.368 120.400 -0.095 0.000 2.378 101 D HA -0.016 4.625 4.640 0.000 0.000 0.227 101 D C 0.145 176.394 176.300 -0.085 0.000 1.012 101 D CA 0.630 54.572 54.000 -0.097 0.000 0.905 101 D CB 0.144 40.858 40.800 -0.144 0.000 0.895 101 D HN 0.250 nan 8.370 nan 0.000 0.532 102 Q N -0.880 118.867 119.800 -0.088 0.000 3.737 102 Q HA 0.132 4.472 4.340 0.000 0.000 0.182 102 Q C -2.390 173.559 176.000 -0.085 0.000 0.855 102 Q CA -0.907 54.859 55.803 -0.061 0.000 0.781 102 Q CB 1.374 30.092 28.738 -0.033 0.000 1.464 102 Q HN -0.104 nan 8.270 nan 0.000 0.462 103 P HA -0.088 nan 4.420 nan 0.000 0.230 103 P C 0.372 177.617 177.300 -0.092 0.000 1.158 103 P CA 1.102 64.124 63.100 -0.128 0.000 0.769 103 P CB 0.172 31.832 31.700 -0.066 0.000 0.807 104 N N -0.956 117.719 118.700 -0.042 0.000 2.353 104 N HA 0.104 4.844 4.740 0.000 0.000 0.185 104 N C 0.688 176.209 175.510 0.018 0.000 1.098 104 N CA -0.065 52.980 53.050 -0.008 0.000 0.872 104 N CB -0.614 37.877 38.487 0.007 0.000 0.970 104 N HN -0.068 nan 8.380 nan 0.000 0.467 105 A N 0.140 122.967 122.820 0.012 0.000 2.455 105 A HA 0.170 4.490 4.320 0.000 0.000 0.244 105 A C -0.254 177.360 177.584 0.050 0.000 1.099 105 A CA 0.098 52.168 52.037 0.055 0.000 0.786 105 A CB 0.057 19.083 19.000 0.044 0.000 1.051 105 A HN 0.374 nan 8.150 nan 0.000 0.508 106 D N -0.132 120.312 120.400 0.073 0.000 2.248 106 D HA 0.560 5.200 4.640 0.000 0.000 0.246 106 D C -0.508 175.788 176.300 -0.006 0.000 1.027 106 D CA 0.143 54.173 54.000 0.050 0.000 0.853 106 D CB 1.532 42.403 40.800 0.118 0.000 1.243 106 D HN 0.468 nan 8.370 nan 0.000 0.462 107 I N -1.080 119.491 120.570 0.000 0.000 2.406 107 I HA 0.391 4.561 4.170 0.000 0.000 0.290 107 I C -0.270 175.840 176.117 -0.011 0.000 0.999 107 I CA -1.218 60.077 61.300 -0.009 0.000 1.124 107 I CB 1.875 39.876 38.000 0.001 0.000 1.289 107 I HN -0.149 nan 8.210 nan 0.000 0.441 108 V N 4.717 124.616 119.914 -0.024 0.000 2.320 108 V HA 0.240 4.360 4.120 0.000 0.000 0.265 108 V C 0.510 176.595 176.094 -0.016 0.000 1.048 108 V CA -0.209 62.076 62.300 -0.025 0.000 0.865 108 V CB 0.942 32.738 31.823 -0.045 0.000 1.043 108 V HN 0.908 nan 8.190 nan 0.000 0.474 109 T N 3.600 118.146 114.554 -0.012 0.000 2.753 109 T HA 0.728 5.078 4.350 0.000 0.000 0.297 109 T C -0.562 174.125 174.700 -0.021 0.000 0.981 109 T CA -0.408 61.683 62.100 -0.014 0.000 0.956 109 T CB 0.707 69.570 68.868 -0.009 0.000 0.936 109 T HN 0.297 nan 8.240 nan 0.000 0.463 110 I N 3.043 123.595 120.570 -0.029 0.000 2.339 110 I HA 0.678 4.848 4.170 0.000 0.000 0.290 110 I C 0.678 176.774 176.117 -0.036 0.000 0.994 110 I CA -0.230 61.051 61.300 -0.032 0.000 1.191 110 I CB 1.290 39.265 38.000 -0.042 0.000 1.343 110 I HN 1.131 nan 8.210 nan 0.000 0.458 111 G N 4.216 113.004 108.800 -0.020 0.000 2.957 111 G HA2 -0.114 3.846 3.960 0.000 0.000 0.636 111 G HA3 -0.114 3.846 3.960 0.000 0.000 0.636 111 G C -0.180 174.731 174.900 0.018 0.000 1.401 111 G CA -0.790 44.305 45.100 -0.008 0.000 0.941 111 G HN 0.553 nan 8.290 nan 0.000 0.610 112 D N 0.603 121.030 120.400 0.045 0.000 2.160 112 D HA -0.142 4.498 4.640 0.000 0.000 0.189 112 D C 2.365 178.707 176.300 0.069 0.000 1.003 112 D CA 1.450 55.480 54.000 0.050 0.000 0.846 112 D CB 0.254 41.085 40.800 0.051 0.000 0.949 112 D HN 0.435 nan 8.370 nan 0.000 0.446 113 K N -0.119 120.364 120.400 0.138 0.000 2.167 113 K HA -0.042 4.279 4.320 0.000 0.000 0.203 113 K C 2.315 179.004 176.600 0.148 0.000 1.052 113 K CA 0.082 56.480 56.287 0.184 0.000 0.956 113 K CB -0.247 32.463 32.500 0.351 0.000 0.735 113 K HN 0.241 nan 8.250 nan 0.000 0.451 114 I N 2.134 122.755 120.570 0.086 0.000 2.394 114 I HA -0.247 3.923 4.170 0.000 0.000 0.251 114 I C 2.395 178.522 176.117 0.016 0.000 1.136 114 I CA 1.236 62.544 61.300 0.013 0.000 1.425 114 I CB -0.091 37.867 38.000 -0.070 0.000 1.079 114 I HN 0.072 nan 8.210 nan 0.000 0.425 115 K N 0.835 121.246 120.400 0.018 0.000 2.089 115 K HA -0.243 4.078 4.320 0.000 0.000 0.210 115 K C 1.293 177.905 176.600 0.021 0.000 1.048 115 K CA 2.116 58.413 56.287 0.017 0.000 0.926 115 K CB -0.462 32.049 32.500 0.017 0.000 0.714 115 K HN 0.315 nan 8.250 nan 0.000 0.448 127 K N 2.793 123.207 120.400 0.023 0.000 2.509 127 K HA 0.420 4.740 4.320 0.000 0.000 0.205 127 K C -0.426 176.186 176.600 0.020 0.000 1.336 127 K CA 0.329 56.633 56.287 0.028 0.000 0.912 127 K CB 0.685 33.210 32.500 0.041 0.000 1.568 127 K HN 0.353 nan 8.250 nan 0.000 0.475 128 L N 1.310 122.540 121.223 0.011 0.000 2.322 128 L HA 0.501 4.841 4.340 0.000 0.000 0.281 128 L C -1.086 175.783 176.870 -0.002 0.000 1.014 128 L CA -0.099 54.743 54.840 0.004 0.000 0.815 128 L CB 1.948 44.006 42.059 -0.002 0.000 1.247 128 L HN 0.031 nan 8.230 nan 0.000 0.421 129 S N 5.004 120.703 115.700 -0.002 0.000 2.603 129 S HA 0.759 5.229 4.470 0.000 0.000 0.274 129 S C -1.131 173.465 174.600 -0.006 0.000 1.168 129 S CA -0.381 57.817 58.200 -0.004 0.000 0.963 129 S CB 0.812 64.013 63.200 0.002 0.000 1.078 129 S HN 0.553 nan 8.310 nan 0.000 0.477 130 I N 3.930 124.493 120.570 -0.012 0.000 2.769 130 I HA 0.525 4.695 4.170 0.000 0.000 0.298 130 I C -0.905 175.206 176.117 -0.010 0.000 1.128 130 I CA -0.628 60.665 61.300 -0.012 0.000 1.031 130 I CB 2.454 40.443 38.000 -0.019 0.000 1.235 130 I HN 0.762 nan 8.210 nan 0.000 0.423 131 N N 2.393 121.090 118.700 -0.005 0.000 2.509 131 N HA 0.809 5.549 4.740 0.000 0.000 0.280 131 N C -0.170 175.340 175.510 -0.000 0.000 1.306 131 N CA -0.399 52.651 53.050 0.001 0.000 0.782 131 N CB 1.849 40.342 38.487 0.011 0.000 1.493 131 N HN 0.825 nan 8.380 nan 0.000 0.498 132 G N -1.080 107.723 108.800 0.006 0.000 2.288 132 G HA2 -0.143 3.817 3.960 0.000 0.000 0.205 132 G HA3 -0.143 3.817 3.960 0.000 0.000 0.205 132 G C 0.063 174.963 174.900 0.001 0.000 1.071 132 G CA 0.335 45.438 45.100 0.004 0.000 0.788 132 G HN 0.877 nan 8.290 nan 0.000 0.491 133 I N -3.826 116.749 120.570 0.008 0.000 3.623 133 I HA 0.533 4.704 4.170 0.000 0.000 0.253 133 I C 2.148 178.281 176.117 0.026 0.000 1.144 133 I CA 0.690 61.991 61.300 0.002 0.000 1.461 133 I CB -0.412 37.581 38.000 -0.011 0.000 1.575 133 I HN 0.091 nan 8.210 nan 0.000 0.445 134 G N 1.455 110.291 108.800 0.059 0.000 2.959 134 G HA2 -0.091 3.869 3.960 0.000 0.000 0.203 134 G HA3 -0.091 3.869 3.960 0.000 0.000 0.203 134 G C 1.314 176.306 174.900 0.153 0.000 1.176 134 G CA 0.388 45.562 45.100 0.123 0.000 0.860 134 G HN 0.366 nan 8.290 nan 0.000 0.507 135 K N -0.454 120.004 120.400 0.096 0.000 2.044 135 K HA 0.008 4.328 4.320 0.000 0.000 0.204 135 K C 0.278 176.952 176.600 0.124 0.000 1.049 135 K CA 0.852 57.191 56.287 0.088 0.000 0.945 135 K CB 0.162 32.687 32.500 0.042 0.000 0.724 135 K HN 0.206 nan 8.250 nan 0.000 0.440 136 D N -1.027 119.408 120.400 0.058 0.000 2.525 136 D HA 0.263 4.903 4.640 0.000 0.000 0.249 136 D C -1.026 175.077 176.300 -0.328 0.000 1.072 136 D CA -0.426 53.566 54.000 -0.013 0.000 1.067 136 D CB 1.465 42.234 40.800 -0.053 0.000 1.282 136 D HN 0.199 nan 8.370 nan 0.000 0.587 137 A N 1.338 123.835 122.820 -0.539 0.000 2.540 137 A HA 0.309 4.629 4.320 0.000 0.000 0.239 137 A C -2.073 175.204 177.584 -0.512 0.000 1.061 137 A CA -0.495 50.983 52.037 -0.931 0.000 0.758 137 A CB -0.473 18.240 19.000 -0.478 0.000 0.991 137 A HN 0.259 nan 8.150 nan 0.000 0.502 138 P HA 0.355 nan 4.420 nan 0.000 0.279 138 P C -0.308 176.888 177.300 -0.172 0.000 1.239 138 P CA -0.005 62.941 63.100 -0.256 0.000 0.789 138 P CB 1.191 32.762 31.700 -0.215 0.000 0.933 139 T N -1.323 113.161 114.554 -0.117 0.000 2.924 139 T HA 0.329 4.679 4.350 0.000 0.000 0.291 139 T C 0.713 175.398 174.700 -0.024 0.000 1.045 139 T CA -0.613 61.457 62.100 -0.050 0.000 1.015 139 T CB 0.949 69.800 68.868 -0.029 0.000 1.103 139 T HN 0.180 nan 8.240 nan 0.000 0.496 140 F N 1.257 121.151 119.950 -0.094 0.000 2.095 140 F HA -0.101 4.426 4.527 0.000 0.000 0.298 140 F C 2.683 178.437 175.800 -0.078 0.000 1.104 140 F CA 1.977 59.920 58.000 -0.094 0.000 1.232 140 F CB -0.315 38.634 39.000 -0.085 0.000 0.987 140 F HN 0.701 nan 8.300 nan 0.000 0.475 141 Q N 0.773 120.668 119.800 0.159 0.000 2.062 141 Q HA -0.300 4.040 4.340 0.000 0.000 0.209 141 Q C 2.243 178.205 176.000 -0.063 0.000 0.996 141 Q CA 2.520 58.366 55.803 0.072 0.000 0.859 141 Q CB -0.551 28.221 28.738 0.057 0.000 0.920 141 Q HN 0.649 nan 8.270 nan 0.000 0.415 142 E N -1.264 118.885 120.200 -0.086 0.000 2.028 142 E HA -0.174 4.176 4.350 0.000 0.000 0.191 142 E C 1.997 178.489 176.600 -0.181 0.000 0.988 142 E CA 1.112 57.445 56.400 -0.112 0.000 0.799 142 E CB -0.313 29.329 29.700 -0.096 0.000 0.755 142 E HN 0.356 nan 8.360 nan 0.000 0.447 143 S N -0.053 115.495 115.700 -0.254 0.000 2.365 143 S HA -0.250 4.220 4.470 0.000 0.000 0.225 143 S C 1.914 176.255 174.600 -0.430 0.000 1.039 143 S CA 1.511 59.506 58.200 -0.343 0.000 1.033 143 S CB -0.414 62.539 63.200 -0.412 0.000 0.887 143 S HN 0.428 nan 8.310 nan 0.000 0.447 144 A N 1.618 124.072 122.820 -0.611 0.000 1.836 144 A HA -0.072 4.248 4.320 0.000 0.000 0.215 144 A C 2.091 179.527 177.584 -0.246 0.000 1.214 144 A CA 1.906 53.625 52.037 -0.530 0.000 0.636 144 A CB -1.438 17.284 19.000 -0.463 0.000 0.847 144 A HN 0.514 nan 8.150 nan 0.000 0.451 145 L N -0.239 120.891 121.223 -0.156 0.000 2.113 145 L HA -0.298 4.042 4.340 0.000 0.000 0.221 145 L C 2.463 179.279 176.870 -0.089 0.000 1.084 145 L CA 2.107 56.894 54.840 -0.088 0.000 0.787 145 L CB -0.587 41.434 42.059 -0.062 0.000 0.893 145 L HN 0.503 nan 8.230 nan 0.000 0.440 146 I N -1.394 119.106 120.570 -0.116 0.000 2.113 146 I HA -0.342 3.828 4.170 0.000 0.000 0.238 146 I C 2.622 178.680 176.117 -0.098 0.000 1.070 146 I CA 1.320 62.560 61.300 -0.100 0.000 1.332 146 I CB -0.670 37.262 38.000 -0.113 0.000 1.044 146 I HN 0.277 nan 8.210 nan 0.000 0.402 147 A N 0.480 123.218 122.820 -0.137 0.000 1.948 147 A HA -0.331 3.989 4.320 0.000 0.000 0.220 147 A C 2.105 179.643 177.584 -0.077 0.000 1.177 147 A CA 2.216 54.176 52.037 -0.128 0.000 0.636 147 A CB -0.846 18.042 19.000 -0.188 0.000 0.815 147 A HN 0.582 nan 8.150 nan 0.000 0.449 148 D N 0.009 120.370 120.400 -0.065 0.000 2.126 148 D HA -0.224 4.416 4.640 0.000 0.000 0.190 148 D C 1.423 177.718 176.300 -0.008 0.000 1.001 148 D CA 1.786 55.771 54.000 -0.025 0.000 0.841 148 D CB -0.137 40.651 40.800 -0.020 0.000 0.949 148 D HN 0.362 nan 8.370 nan 0.000 0.446 149 K N 0.245 120.635 120.400 -0.017 0.000 2.366 149 K HA -0.002 4.318 4.320 0.000 0.000 0.198 149 K C 2.317 178.919 176.600 0.003 0.000 1.044 149 K CA -0.136 56.149 56.287 -0.004 0.000 0.973 149 K CB -0.056 32.438 32.500 -0.010 0.000 0.767 149 K HN 0.323 nan 8.250 nan 0.000 0.475 150 L N 0.699 121.917 121.223 -0.009 0.000 2.017 150 L HA -0.108 4.232 4.340 0.000 0.000 0.208 150 L C 2.226 179.120 176.870 0.040 0.000 1.073 150 L CA 1.031 55.870 54.840 -0.002 0.000 0.745 150 L CB -0.087 41.950 42.059 -0.036 0.000 0.894 150 L HN 0.096 nan 8.230 nan 0.000 0.432 151 L N -1.551 119.708 121.223 0.059 0.000 2.418 151 L HA -0.082 4.258 4.340 0.000 0.000 0.218 151 L C 2.367 179.289 176.870 0.087 0.000 1.125 151 L CA 0.354 55.259 54.840 0.109 0.000 0.835 151 L CB 0.073 42.222 42.059 0.150 0.000 0.953 151 L HN 0.218 nan 8.230 nan 0.000 0.454 152 S N -0.914 114.821 115.700 0.059 0.000 2.343 152 S HA -0.215 4.255 4.470 0.000 0.000 0.219 152 S C 1.681 176.311 174.600 0.049 0.000 1.033 152 S CA 1.688 59.916 58.200 0.047 0.000 1.014 152 S CB -0.364 62.855 63.200 0.031 0.000 0.915 152 S HN 0.364 nan 8.310 nan 0.000 0.435 153 V N 0.670 120.612 119.914 0.047 0.000 2.992 153 V HA 0.135 4.255 4.120 0.000 0.000 0.250 153 V C 1.478 177.615 176.094 0.071 0.000 1.090 153 V CA 0.993 63.322 62.300 0.048 0.000 1.101 153 V CB -0.116 31.728 31.823 0.035 0.000 0.743 153 V HN 0.346 nan 8.190 nan 0.000 0.468 154 M N -1.003 118.654 119.600 0.095 0.000 2.514 154 M HA 0.327 4.807 4.480 0.000 0.000 0.258 154 M C 0.817 177.259 176.300 0.237 0.000 1.159 154 M CA 0.288 55.682 55.300 0.157 0.000 1.116 154 M CB -0.317 32.363 32.600 0.133 0.000 1.333 154 M HN 0.171 nan 8.290 nan 0.000 0.487 158 T N -0.760 113.830 114.554 0.061 0.000 3.312 158 T HA 0.489 4.839 4.350 0.000 0.000 0.251 158 T C -0.286 174.322 174.700 -0.154 0.000 1.012 158 T CA -0.175 61.885 62.100 -0.067 0.000 0.925 158 T CB -0.505 68.289 68.868 -0.123 0.000 1.049 158 T HN 0.187 nan 8.240 nan 0.000 0.583 159 Y N 1.795 122.106 120.300 0.018 0.000 2.341 159 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 159 Y C -1.634 174.289 175.900 0.039 0.000 0.965 159 Y CA -2.503 55.620 58.100 0.040 0.000 1.108 159 Y CB 2.292 40.794 38.460 0.069 0.000 1.180 159 Y HN -0.028 nan 8.280 nan 0.000 0.458 160 P HA -0.077 nan 4.420 nan 0.000 0.230 160 P C -0.380 177.024 177.300 0.174 0.000 1.158 160 P CA 0.955 64.136 63.100 0.135 0.000 0.769 160 P CB 0.707 32.462 31.700 0.092 0.000 0.807 161 K N 0.172 120.702 120.400 0.215 0.000 2.535 161 K HA 0.534 4.854 4.320 0.000 0.000 0.251 161 K C -1.392 175.288 176.600 0.133 0.000 0.942 161 K CA -0.640 55.756 56.287 0.181 0.000 0.798 161 K CB 1.646 34.245 32.500 0.164 0.000 1.267 161 K HN -0.171 nan 8.250 nan 0.000 0.434 162 I N 2.313 122.930 120.570 0.079 0.000 2.466 162 I HA 0.318 4.488 4.170 0.000 0.000 0.289 162 I C -0.717 175.363 176.117 -0.061 0.000 1.026 162 I CA -0.673 60.620 61.300 -0.011 0.000 1.078 162 I CB 2.274 40.279 38.000 0.009 0.000 1.249 162 I HN 0.450 nan 8.210 nan 0.000 0.429 163 S N 6.298 121.958 115.700 -0.067 0.000 2.536 163 S HA 0.648 5.118 4.470 0.000 0.000 0.298 163 S C -0.531 173.993 174.600 -0.127 0.000 1.083 163 S CA -0.605 57.517 58.200 -0.129 0.000 0.995 163 S CB 2.050 65.186 63.200 -0.107 0.000 1.058 163 S HN 0.312 nan 8.310 nan 0.000 0.488 164 I N 2.704 123.146 120.570 -0.214 0.000 2.405 164 I HA 0.357 4.527 4.170 0.000 0.000 0.280 164 I C -1.208 174.859 176.117 -0.084 0.000 1.027 164 I CA -0.341 60.898 61.300 -0.102 0.000 1.161 164 I CB -0.028 37.904 38.000 -0.113 0.000 1.300 164 I HN 0.473 nan 8.210 nan 0.000 0.463 165 F N 7.573 127.541 119.950 0.029 0.000 2.411 165 F HA 0.474 5.001 4.527 0.000 0.000 0.355 165 F C 0.138 176.000 175.800 0.103 0.000 1.117 165 F CA -0.137 57.869 58.000 0.010 0.000 1.139 165 F CB 0.751 39.713 39.000 -0.063 0.000 1.120 165 F HN 0.442 nan 8.300 nan 0.000 0.493 166 Y N 1.446 121.804 120.300 0.097 0.000 2.604 166 Y HA 0.435 4.985 4.550 0.000 0.000 0.331 166 Y C -1.494 174.448 175.900 0.069 0.000 1.158 166 Y CA -1.786 56.338 58.100 0.039 0.000 1.056 166 Y CB 0.695 39.139 38.460 -0.026 0.000 1.330 166 Y HN 0.381 nan 8.280 nan 0.000 0.457 167 N N 2.883 121.619 118.700 0.061 0.000 2.488 167 N HA 0.102 4.842 4.740 0.000 0.000 0.274 167 N C -1.403 174.152 175.510 0.075 0.000 1.111 167 N CA -0.158 52.916 53.050 0.041 0.000 0.974 167 N CB 1.288 39.706 38.487 -0.114 0.000 1.089 167 N HN 0.744 nan 8.380 nan 0.000 0.465 168 D N 2.372 122.810 120.400 0.063 0.000 2.392 168 D HA 0.221 4.862 4.640 0.000 0.000 0.228 168 D C -2.394 173.995 176.300 0.149 0.000 1.074 168 D CA -1.731 52.328 54.000 0.099 0.000 0.838 168 D CB 1.501 42.292 40.800 -0.016 0.000 1.067 168 D HN 0.097 nan 8.370 nan 0.000 0.511 169 P HA -0.043 nan 4.420 nan 0.000 0.248 169 P C 0.998 178.355 177.300 0.094 0.000 1.254 169 P CA 0.069 63.234 63.100 0.109 0.000 1.252 169 P CB 0.412 32.160 31.700 0.080 0.000 1.465 170 V N 0.912 120.889 119.914 0.105 0.000 2.535 170 V HA -0.089 4.031 4.120 0.000 0.000 0.246 170 V C 1.352 177.482 176.094 0.059 0.000 1.045 170 V CA 1.546 63.888 62.300 0.069 0.000 1.058 170 V CB -0.294 31.561 31.823 0.052 0.000 0.689 170 V HN 0.361 nan 8.190 nan 0.000 0.461 175 F N 2.334 122.281 119.950 -0.006 0.000 2.593 175 F HA 0.971 5.498 4.527 0.000 0.000 0.320 175 F C -0.604 175.186 175.800 -0.016 0.000 1.060 175 F CA -0.903 57.092 58.000 -0.009 0.000 0.940 175 F CB 1.381 40.377 39.000 -0.007 0.000 1.268 175 F HN 0.427 nan 8.300 nan 0.000 0.475 176 E N 2.756 122.965 120.200 0.015 0.000 2.191 176 E HA 0.535 4.885 4.350 0.000 0.000 0.263 176 E C -2.952 173.679 176.600 0.050 0.000 0.881 176 E CA -2.872 53.462 56.400 -0.110 0.000 0.757 176 E CB 1.791 31.453 29.700 -0.064 0.000 1.147 176 E HN 0.338 nan 8.360 nan 0.000 0.414 177 P HA 0.145 nan 4.420 nan 0.000 0.268 177 P C -0.927 176.332 177.300 -0.068 0.000 1.205 177 P CA -0.036 63.109 63.100 0.075 0.000 0.771 177 P CB 1.086 32.854 31.700 0.114 0.000 0.858 178 S N 0.814 116.346 115.700 -0.279 0.000 2.667 178 S HA 0.494 4.965 4.470 0.000 0.000 0.292 178 S C -1.055 173.141 174.600 -0.673 0.000 1.126 178 S CA -0.691 57.232 58.200 -0.463 0.000 0.881 178 S CB 1.844 64.663 63.200 -0.635 0.000 1.132 178 S HN 0.466 nan 8.310 nan 0.000 0.492 179 E N 1.291 121.097 120.200 -0.656 0.000 2.266 179 E HA 0.485 4.835 4.350 0.000 0.000 0.268 179 E C -1.689 174.686 176.600 -0.374 0.000 0.879 179 E CA -0.715 55.151 56.400 -0.891 0.000 0.762 179 E CB 1.138 30.105 29.700 -1.222 0.000 1.199 179 E HN 0.620 nan 8.360 nan 0.000 0.422 180 K N 2.760 123.005 120.400 -0.260 0.000 2.482 180 K HA 0.584 4.904 4.320 0.000 0.000 0.251 180 K C -2.967 173.471 176.600 -0.269 0.000 0.936 180 K CA -2.200 53.975 56.287 -0.187 0.000 0.791 180 K CB 2.206 34.656 32.500 -0.084 0.000 1.213 180 K HN 0.113 nan 8.250 nan 0.000 0.428 181 P HA 0.235 nan 4.420 nan 0.000 0.282 181 P C -0.732 176.215 177.300 -0.589 0.000 1.249 181 P CA -0.624 62.253 63.100 -0.371 0.000 0.806 181 P CB 0.525 32.039 31.700 -0.310 0.000 0.984 182 I N 3.628 123.945 120.570 -0.421 0.000 2.355 182 I HA 0.288 4.458 4.170 0.000 0.000 0.288 182 I C -0.220 175.808 176.117 -0.148 0.000 0.999 182 I CA -1.142 59.934 61.300 -0.373 0.000 1.163 182 I CB -0.185 37.692 38.000 -0.205 0.000 1.316 182 I HN 0.188 nan 8.210 nan 0.000 0.454 183 F N 6.140 126.136 119.950 0.077 0.000 2.456 183 F HA 0.218 4.745 4.527 0.000 0.000 0.358 183 F C 1.356 177.358 175.800 0.337 0.000 1.095 183 F CA -0.571 57.524 58.000 0.157 0.000 1.216 183 F CB 0.064 39.132 39.000 0.114 0.000 1.125 183 F HN 0.523 nan 8.300 nan 0.000 0.549 184 N N 2.308 121.233 118.700 0.375 0.000 2.327 184 N HA 0.184 4.924 4.740 0.000 0.000 0.285 184 N C 1.186 176.599 175.510 -0.162 0.000 1.299 184 N CA 0.252 53.266 53.050 -0.060 0.000 0.944 184 N CB -0.465 37.929 38.487 -0.156 0.000 1.067 184 N HN 0.508 nan 8.380 nan 0.000 0.514 185 A N 0.082 122.663 122.820 -0.399 0.000 1.849 185 A HA -0.180 4.140 4.320 0.000 0.000 0.217 185 A C 2.204 179.784 177.584 -0.006 0.000 1.202 185 A CA 2.202 54.137 52.037 -0.170 0.000 0.629 185 A CB -0.845 18.048 19.000 -0.179 0.000 0.834 185 A HN 0.757 nan 8.150 nan 0.000 0.447 186 K N -1.326 119.068 120.400 -0.010 0.000 2.262 186 K HA 0.022 4.342 4.320 0.000 0.000 0.200 186 K C 1.523 178.145 176.600 0.037 0.000 1.049 186 K CA 1.016 57.314 56.287 0.019 0.000 0.979 186 K CB -0.004 32.497 32.500 0.001 0.000 0.773 186 K HN 0.454 nan 8.250 nan 0.000 0.474 187 T N 1.352 115.938 114.554 0.054 0.000 3.139 187 T HA -0.006 4.344 4.350 0.000 0.000 0.267 187 T C 0.777 175.464 174.700 -0.021 0.000 1.164 187 T CA 0.670 62.775 62.100 0.009 0.000 1.075 187 T CB -0.297 68.597 68.868 0.043 0.000 0.904 187 T HN 0.068 nan 8.240 nan 0.000 0.540 201 T N -2.584 111.976 114.554 0.011 0.000 3.792 201 T HA 0.718 5.068 4.350 0.000 0.000 0.438 201 T C -0.003 174.700 174.700 0.006 0.000 1.442 201 T CA 1.279 63.385 62.100 0.011 0.000 1.117 201 T CB -0.178 68.700 68.868 0.017 0.000 1.411 201 T HN 1.516 nan 8.240 nan 0.000 0.453 202 D N 0.715 121.117 120.400 0.003 0.000 2.685 202 D HA 0.851 5.491 4.640 0.000 0.000 0.254 202 D C 1.072 177.374 176.300 0.004 0.000 1.414 202 D CA 0.840 54.841 54.000 0.002 0.000 1.145 202 D CB 0.061 40.860 40.800 -0.001 0.000 0.941 202 D HN 1.915 nan 8.370 nan 0.000 0.250 203 A N -0.605 122.217 122.820 0.003 0.000 3.448 203 A HA 0.558 4.878 4.320 0.000 0.000 0.232 203 A C -0.214 177.374 177.584 0.007 0.000 1.018 203 A CA 0.020 52.060 52.037 0.006 0.000 0.996 203 A CB -0.038 18.965 19.000 0.005 0.000 1.283 203 A HN 0.253 nan 8.150 nan 0.000 0.586 204 N N -1.199 117.506 118.700 0.008 0.000 1.850 204 N HA -0.012 4.729 4.740 0.000 0.000 0.225 204 N C 0.588 176.105 175.510 0.011 0.000 1.455 204 N CA 0.829 53.884 53.050 0.009 0.000 0.689 204 N CB 0.710 39.198 38.487 0.001 0.000 1.034 204 N HN 0.174 nan 8.380 nan 0.000 0.581 205 V N 0.736 120.658 119.914 0.013 0.000 3.608 205 V HA 0.160 4.280 4.120 0.000 0.000 0.269 205 V C -0.948 175.170 176.094 0.041 0.000 1.245 205 V CA 0.481 62.789 62.300 0.013 0.000 1.138 205 V CB -0.459 31.367 31.823 0.005 0.000 0.841 205 V HN 0.145 nan 8.190 nan 0.000 0.451 206 P HA 0.049 nan 4.420 nan 0.000 0.214 206 P C 1.916 179.283 177.300 0.112 0.000 1.152 206 P CA 1.725 64.866 63.100 0.068 0.000 0.874 206 P CB -0.017 31.705 31.700 0.036 0.000 0.782 207 R N 0.838 121.396 120.500 0.098 0.000 2.091 207 R HA -0.167 4.173 4.340 0.000 0.000 0.238 207 R C 1.898 178.302 176.300 0.173 0.000 1.136 207 R CA 2.366 58.548 56.100 0.137 0.000 0.959 207 R CB -2.286 28.070 30.300 0.093 0.000 0.856 207 R HN 0.259 nan 8.270 nan 0.000 0.437 208 D N 0.211 120.681 120.400 0.115 0.000 2.075 208 D HA -0.094 4.546 4.640 0.000 0.000 0.196 208 D C 1.961 178.335 176.300 0.124 0.000 0.985 208 D CA 1.381 55.437 54.000 0.093 0.000 0.834 208 D CB -0.608 40.204 40.800 0.021 0.000 0.987 208 D HN 0.241 nan 8.370 nan 0.000 0.452 209 L N -0.128 121.152 121.223 0.095 0.000 2.081 209 L HA -0.153 4.187 4.340 0.000 0.000 0.212 209 L C 1.965 178.986 176.870 0.251 0.000 1.080 209 L CA 1.455 56.358 54.840 0.104 0.000 0.754 209 L CB -0.494 41.579 42.059 0.024 0.000 0.893 209 L HN -0.010 nan 8.230 nan 0.000 0.433 210 F N 0.795 120.820 119.950 0.125 0.000 2.037 210 F HA -0.125 4.402 4.527 0.000 0.000 0.291 210 F C 2.352 178.229 175.800 0.130 0.000 1.137 210 F CA 1.805 59.888 58.000 0.138 0.000 1.178 210 F CB -0.619 38.451 39.000 0.117 0.000 0.995 210 F HN 0.111 nan 8.300 nan 0.000 0.472 211 E N -1.325 118.947 120.200 0.121 0.000 2.483 211 E HA -0.291 4.059 4.350 0.000 0.000 0.205 211 E C 1.279 177.900 176.600 0.036 0.000 1.075 211 E CA 1.127 57.533 56.400 0.010 0.000 0.889 211 E CB -0.413 29.361 29.700 0.123 0.000 0.816 211 E HN 0.671 nan 8.360 nan 0.000 0.567 212 Y N -0.487 119.780 120.300 -0.055 0.000 2.481 212 Y HA 0.040 4.590 4.550 0.000 0.000 0.258 212 Y C 1.869 177.749 175.900 -0.033 0.000 1.103 212 Y CA 0.849 58.947 58.100 -0.003 0.000 1.287 212 Y CB 0.578 39.055 38.460 0.029 0.000 1.108 212 Y HN -0.096 nan 8.280 nan 0.000 0.529 213 T N 0.445 114.954 114.554 -0.075 0.000 3.057 213 T HA 0.039 4.389 4.350 0.000 0.000 0.254 213 T C 1.837 176.352 174.700 -0.308 0.000 1.094 213 T CA 0.485 62.481 62.100 -0.174 0.000 1.088 213 T CB -0.064 68.784 68.868 -0.033 0.000 0.934 213 T HN 0.292 nan 8.240 nan 0.000 0.497 214 L N 0.762 121.744 121.223 -0.401 0.000 2.056 214 L HA -0.025 4.315 4.340 0.000 0.000 0.207 214 L C 2.899 179.584 176.870 -0.309 0.000 1.078 214 L CA 1.332 55.937 54.840 -0.393 0.000 0.749 214 L CB -0.467 41.340 42.059 -0.420 0.000 0.901 214 L HN 0.324 nan 8.230 nan 0.000 0.433 215 A N -0.626 122.008 122.820 -0.310 0.000 1.874 215 A HA -0.221 4.099 4.320 0.000 0.000 0.214 215 A C 2.002 179.326 177.584 -0.433 0.000 1.189 215 A CA 1.683 53.474 52.037 -0.410 0.000 0.615 215 A CB -0.705 18.002 19.000 -0.488 0.000 0.830 215 A HN 0.484 nan 8.150 nan 0.000 0.443 216 N N -1.285 117.199 118.700 -0.360 0.000 2.396 216 N HA -0.095 4.645 4.740 0.000 0.000 0.180 216 N C 1.700 177.074 175.510 -0.226 0.000 1.028 216 N CA 0.509 53.401 53.050 -0.262 0.000 0.893 216 N CB 0.027 38.289 38.487 -0.376 0.000 0.967 216 N HN 0.426 nan 8.380 nan 0.000 0.440 217 Q N 0.032 119.682 119.800 -0.249 0.000 2.297 217 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 217 Q C 1.936 177.781 176.000 -0.259 0.000 0.931 217 Q CA 0.221 55.881 55.803 -0.239 0.000 0.885 217 Q CB 0.168 28.761 28.738 -0.243 0.000 0.991 217 Q HN 0.464 nan 8.270 nan 0.000 0.498 218 M N 0.429 119.874 119.600 -0.257 0.000 2.149 218 M HA -0.204 4.276 4.480 0.000 0.000 0.261 218 M C 2.202 178.361 176.300 -0.235 0.000 1.064 218 M CA 1.089 56.245 55.300 -0.240 0.000 1.102 218 M CB -0.368 32.093 32.600 -0.232 0.000 1.369 218 M HN 0.176 nan 8.290 nan 0.000 0.408 219 L N 0.261 121.338 121.223 -0.243 0.000 1.989 219 L HA -0.191 4.149 4.340 0.000 0.000 0.211 219 L C 2.221 178.980 176.870 -0.185 0.000 1.071 219 L CA 2.070 56.792 54.840 -0.198 0.000 0.749 219 L CB -0.842 41.128 42.059 -0.149 0.000 0.890 219 L HN 0.215 nan 8.230 nan 0.000 0.431 220 T N -0.253 114.178 114.554 -0.205 0.000 2.915 220 T HA -0.061 4.289 4.350 0.000 0.000 0.269 220 T C 1.870 176.350 174.700 -0.367 0.000 1.071 220 T CA 1.007 62.970 62.100 -0.228 0.000 1.132 220 T CB -0.508 68.233 68.868 -0.211 0.000 0.878 220 T HN 0.525 nan 8.240 nan 0.000 0.479 221 A N 1.456 124.016 122.820 -0.433 0.000 1.897 221 A HA 0.073 4.393 4.320 0.000 0.000 0.215 221 A C 2.335 179.743 177.584 -0.293 0.000 1.181 221 A CA 1.152 52.830 52.037 -0.597 0.000 0.620 221 A CB -0.597 18.160 19.000 -0.406 0.000 0.821 221 A HN 0.412 nan 8.150 nan 0.000 0.443 222 M N -0.581 118.909 119.600 -0.184 0.000 2.132 222 M HA -0.111 4.369 4.480 0.000 0.000 0.263 222 M C 2.531 178.806 176.300 -0.042 0.000 1.065 222 M CA 1.283 56.529 55.300 -0.090 0.000 1.122 222 M CB -0.384 32.151 32.600 -0.109 0.000 1.365 222 M HN 0.481 nan 8.290 nan 0.000 0.411 223 A N -0.106 122.662 122.820 -0.086 0.000 1.948 223 A HA -0.232 4.088 4.320 0.000 0.000 0.220 223 A C 1.990 179.609 177.584 0.058 0.000 1.177 223 A CA 1.721 53.737 52.037 -0.035 0.000 0.636 223 A CB -0.583 18.376 19.000 -0.067 0.000 0.815 223 A HN 0.592 nan 8.150 nan 0.000 0.449 224 Q N -1.617 118.195 119.800 0.020 0.000 2.165 224 Q HA 0.021 4.362 4.340 0.000 0.000 0.197 224 Q C 2.221 178.314 176.000 0.156 0.000 0.952 224 Q CA 0.637 56.506 55.803 0.111 0.000 0.848 224 Q CB -0.237 28.597 28.738 0.160 0.000 0.931 224 Q HN 0.663 nan 8.270 nan 0.000 0.470 225 G N 0.057 108.953 108.800 0.159 0.000 2.470 225 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 225 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 225 G C 1.110 176.045 174.900 0.059 0.000 1.121 225 G CA 0.670 45.834 45.100 0.108 0.000 0.766 225 G HN 0.382 nan 8.290 nan 0.000 0.553 226 Y N 1.317 121.599 120.300 -0.030 0.000 2.231 226 Y HA 0.343 4.893 4.550 0.000 0.000 0.294 226 Y C 2.707 178.586 175.900 -0.035 0.000 1.120 226 Y CA 1.053 59.132 58.100 -0.036 0.000 1.141 226 Y CB -0.173 38.267 38.460 -0.033 0.000 1.022 226 Y HN 0.160 nan 8.280 nan 0.000 0.523 227 A N 0.653 123.498 122.820 0.043 0.000 2.172 227 A HA 0.068 4.388 4.320 0.000 0.000 0.216 227 A C 2.179 179.699 177.584 -0.106 0.000 1.154 227 A CA 1.205 53.206 52.037 -0.061 0.000 0.701 227 A CB -1.198 17.845 19.000 0.072 0.000 0.789 227 A HN 0.626 nan 8.150 nan 0.000 0.465 228 A N 1.162 123.913 122.820 -0.114 0.000 1.832 228 A HA -0.143 4.177 4.320 0.000 0.000 0.214 228 A C 1.997 179.398 177.584 -0.305 0.000 1.204 228 A CA 1.496 53.404 52.037 -0.215 0.000 0.606 228 A CB -0.671 18.168 19.000 -0.269 0.000 0.849 228 A HN 0.712 nan 8.150 nan 0.000 0.445 229 E N -0.768 119.260 120.200 -0.287 0.000 2.150 229 E HA -0.123 4.227 4.350 0.000 0.000 0.193 229 E C 1.326 177.794 176.600 -0.221 0.000 0.985 229 E CA 1.183 57.439 56.400 -0.241 0.000 0.814 229 E CB -0.318 29.296 29.700 -0.143 0.000 0.752 229 E HN 0.378 nan 8.360 nan 0.000 0.466 230 I N 1.834 122.221 120.570 -0.304 0.000 3.620 230 I HA -0.068 4.103 4.170 0.000 0.000 0.305 230 I C 1.298 177.309 176.117 -0.176 0.000 1.243 230 I CA 0.479 61.603 61.300 -0.293 0.000 1.196 230 I CB -0.038 37.652 38.000 -0.517 0.000 1.004 230 I HN 0.304 nan 8.210 nan 0.000 0.487 231 S N -1.698 113.919 115.700 -0.138 0.000 2.818 231 S HA 0.291 4.761 4.470 0.000 0.000 0.251 231 S C 2.055 176.627 174.600 -0.046 0.000 1.083 231 S CA 0.246 58.403 58.200 -0.071 0.000 0.871 231 S CB -0.372 62.805 63.200 -0.038 0.000 0.831 231 S HN 0.192 nan 8.310 nan 0.000 0.470 232 A N 2.788 125.563 122.820 -0.074 0.000 1.940 232 A HA -0.031 4.289 4.320 0.000 0.000 0.219 232 A C 2.254 179.817 177.584 -0.034 0.000 1.176 232 A CA 1.685 53.701 52.037 -0.036 0.000 0.631 232 A CB -0.800 18.136 19.000 -0.106 0.000 0.814 232 A HN 0.629 nan 8.150 nan 0.000 0.446 233 R N -0.562 119.898 120.500 -0.066 0.000 2.070 233 R HA -0.111 4.229 4.340 0.000 0.000 0.232 233 R C 2.426 178.702 176.300 -0.041 0.000 1.138 233 R CA 1.586 57.651 56.100 -0.057 0.000 0.936 233 R CB -0.384 29.869 30.300 -0.077 0.000 0.839 233 R HN 0.456 nan 8.270 nan 0.000 0.429 234 R N 0.537 121.011 120.500 -0.044 0.000 2.159 234 R HA -0.170 4.170 4.340 0.000 0.000 0.237 234 R C 2.073 178.364 176.300 -0.014 0.000 1.131 234 R CA 1.732 57.815 56.100 -0.029 0.000 0.982 234 R CB -0.458 29.824 30.300 -0.030 0.000 0.868 234 R HN 0.446 nan 8.270 nan 0.000 0.453 235 N N 0.399 119.095 118.700 -0.006 0.000 2.109 235 N HA -0.146 4.594 4.740 0.000 0.000 0.188 235 N C 1.623 177.136 175.510 0.006 0.000 1.034 235 N CA 1.575 54.630 53.050 0.008 0.000 0.846 235 N CB -0.112 38.391 38.487 0.028 0.000 1.010 235 N HN 0.240 nan 8.380 nan 0.000 0.425 236 A N 1.382 124.202 122.820 0.001 0.000 1.933 236 A HA -0.083 4.237 4.320 0.000 0.000 0.218 236 A C 2.279 179.859 177.584 -0.008 0.000 1.175 236 A CA 1.283 53.319 52.037 -0.002 0.000 0.628 236 A CB -0.401 18.594 19.000 -0.009 0.000 0.814 236 A HN 0.330 nan 8.150 nan 0.000 0.444 237 M N -0.555 119.037 119.600 -0.013 0.000 2.319 237 M HA -0.077 4.403 4.480 0.000 0.000 0.265 237 M C 1.571 177.866 176.300 -0.008 0.000 1.068 237 M CA 1.419 56.711 55.300 -0.014 0.000 1.118 237 M CB -1.317 31.272 32.600 -0.018 0.000 1.395 237 M HN 0.456 nan 8.290 nan 0.000 0.435 238 D N 0.579 120.976 120.400 -0.005 0.000 2.149 238 D HA -0.112 4.528 4.640 0.000 0.000 0.201 238 D C 1.623 177.923 176.300 0.001 0.000 0.972 238 D CA 0.992 54.991 54.000 -0.002 0.000 0.835 238 D CB 0.071 40.871 40.800 0.000 0.000 0.966 238 D HN 0.194 nan 8.370 nan 0.000 0.476 239 N N 0.298 118.999 118.700 0.002 0.000 2.120 239 N HA -0.100 4.640 4.740 0.000 0.000 0.188 239 N C 1.700 177.211 175.510 0.003 0.000 1.024 239 N CA 1.365 54.418 53.050 0.004 0.000 0.852 239 N CB -0.577 37.913 38.487 0.006 0.000 1.003 239 N HN 0.225 nan 8.380 nan 0.000 0.424 240 A N 1.004 123.823 122.820 -0.001 0.000 1.877 240 A HA -0.156 4.164 4.320 0.000 0.000 0.216 240 A C 2.440 180.023 177.584 -0.001 0.000 1.186 240 A CA 2.310 54.346 52.037 -0.002 0.000 0.620 240 A CB -0.892 18.103 19.000 -0.008 0.000 0.822 240 A HN 0.466 nan 8.150 nan 0.000 0.443 241 S N -0.290 115.408 115.700 -0.003 0.000 2.383 241 S HA -0.143 4.327 4.470 0.000 0.000 0.227 241 S C 1.941 176.542 174.600 0.002 0.000 1.026 241 S CA 1.347 59.545 58.200 -0.003 0.000 0.981 241 S CB -0.315 62.882 63.200 -0.005 0.000 0.818 241 S HN 0.543 nan 8.310 nan 0.000 0.472 242 K N 1.459 121.861 120.400 0.003 0.000 2.057 242 K HA -0.065 4.256 4.320 0.000 0.000 0.206 242 K C 1.637 178.244 176.600 0.010 0.000 1.050 242 K CA 1.287 57.578 56.287 0.006 0.000 0.935 242 K CB -0.345 32.158 32.500 0.006 0.000 0.715 242 K HN 0.279 nan 8.250 nan 0.000 0.439 243 N N 0.923 119.629 118.700 0.010 0.000 2.166 243 N HA -0.138 4.602 4.740 0.000 0.000 0.186 243 N C 1.643 177.166 175.510 0.023 0.000 1.019 243 N CA 1.272 54.332 53.050 0.016 0.000 0.856 243 N CB -0.370 38.125 38.487 0.014 0.000 0.993 243 N HN 0.233 nan 8.380 nan 0.000 0.426 244 A N 0.583 123.412 122.820 0.015 0.000 1.908 244 A HA -0.034 4.286 4.320 0.000 0.000 0.218 244 A C 2.394 179.993 177.584 0.024 0.000 1.181 244 A CA 1.968 54.014 52.037 0.015 0.000 0.627 244 A CB -1.248 17.752 19.000 -0.000 0.000 0.818 244 A HN 0.354 nan 8.150 nan 0.000 0.445 245 G N -0.253 108.558 108.800 0.018 0.000 2.440 245 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 245 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 245 G C 1.106 176.025 174.900 0.032 0.000 1.154 245 G CA 1.255 46.368 45.100 0.021 0.000 0.767 245 G HN 0.469 nan 8.290 nan 0.000 0.552 246 D N -0.152 120.268 120.400 0.032 0.000 2.178 246 D HA -0.049 4.591 4.640 0.000 0.000 0.202 246 D C 2.276 178.609 176.300 0.056 0.000 0.974 246 D CA 0.582 54.603 54.000 0.034 0.000 0.841 246 D CB -0.218 40.597 40.800 0.024 0.000 0.953 246 D HN 0.325 nan 8.370 nan 0.000 0.478 247 M N -0.146 119.503 119.600 0.081 0.000 2.254 247 M HA -0.010 4.470 4.480 0.000 0.000 0.265 247 M C 1.863 178.299 176.300 0.227 0.000 1.066 247 M CA 0.736 56.133 55.300 0.162 0.000 1.123 247 M CB 0.195 32.898 32.600 0.171 0.000 1.388 247 M HN -0.077 nan 8.290 nan 0.000 0.425 248 I N 0.545 121.191 120.570 0.127 0.000 2.226 248 I HA -0.327 3.843 4.170 0.000 0.000 0.245 248 I C 1.671 177.857 176.117 0.114 0.000 1.100 248 I CA 0.996 62.361 61.300 0.107 0.000 1.374 248 I CB -0.461 37.564 38.000 0.042 0.000 1.057 248 I HN 0.356 nan 8.210 nan 0.000 0.413 249 N N 0.697 119.444 118.700 0.080 0.000 2.250 249 N HA -0.070 4.670 4.740 0.000 0.000 0.181 249 N C 1.825 177.366 175.510 0.051 0.000 1.017 249 N CA 0.868 53.953 53.050 0.059 0.000 0.866 249 N CB -0.277 38.231 38.487 0.036 0.000 0.985 249 N HN 0.283 nan 8.380 nan 0.000 0.429 250 R N -0.284 120.237 120.500 0.036 0.000 2.103 250 R HA -0.125 4.215 4.340 0.000 0.000 0.242 250 R C 1.489 177.744 176.300 -0.075 0.000 1.142 250 R CA 1.277 57.347 56.100 -0.049 0.000 0.960 250 R CB -0.315 29.914 30.300 -0.118 0.000 0.858 250 R HN 0.329 nan 8.270 nan 0.000 0.439 251 Y N 0.017 120.332 120.300 0.026 0.000 2.448 251 Y HA 0.008 4.558 4.550 0.000 0.000 0.289 251 Y C 2.484 178.427 175.900 0.072 0.000 1.114 251 Y CA 0.819 58.943 58.100 0.039 0.000 1.235 251 Y CB 0.307 38.779 38.460 0.020 0.000 1.045 251 Y HN -0.015 nan 8.280 nan 0.000 0.554 252 S N 0.116 115.936 115.700 0.200 0.000 2.402 252 S HA -0.152 4.318 4.470 0.000 0.000 0.229 252 S C 2.007 176.702 174.600 0.159 0.000 1.021 252 S CA 1.191 59.498 58.200 0.178 0.000 0.974 252 S CB -0.371 62.897 63.200 0.113 0.000 0.800 252 S HN 0.368 nan 8.310 nan 0.000 0.484 253 I N 1.053 121.678 120.570 0.090 0.000 2.113 253 I HA -0.193 3.977 4.170 0.000 0.000 0.238 253 I C 2.347 178.497 176.117 0.054 0.000 1.070 253 I CA 0.934 62.263 61.300 0.048 0.000 1.332 253 I CB -0.402 37.602 38.000 0.006 0.000 1.044 253 I HN 0.233 nan 8.210 nan 0.000 0.402 254 L N 0.141 121.393 121.223 0.049 0.000 2.043 254 L HA -0.301 4.039 4.340 0.000 0.000 0.212 254 L C 2.442 179.378 176.870 0.110 0.000 1.075 254 L CA 2.001 56.873 54.840 0.054 0.000 0.752 254 L CB -0.972 41.106 42.059 0.031 0.000 0.891 254 L HN 0.253 nan 8.230 nan 0.000 0.432 255 Y N 0.330 120.664 120.300 0.057 0.000 2.133 255 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 255 Y C 2.473 178.391 175.900 0.030 0.000 1.134 255 Y CA 2.076 60.208 58.100 0.053 0.000 1.133 255 Y CB -0.389 38.107 38.460 0.060 0.000 0.987 255 Y HN 0.341 nan 8.280 nan 0.000 0.502 256 N N 0.497 119.193 118.700 -0.006 0.000 2.043 256 N HA -0.227 4.513 4.740 0.000 0.000 0.193 256 N C 2.038 177.481 175.510 -0.113 0.000 1.037 256 N CA 1.791 54.791 53.050 -0.083 0.000 0.851 256 N CB -0.761 37.741 38.487 0.025 0.000 1.027 256 N HN 0.395 nan 8.380 nan 0.000 0.422 257 R N 0.463 120.928 120.500 -0.058 0.000 2.119 257 R HA -0.115 4.225 4.340 0.000 0.000 0.246 257 R C 1.615 177.866 176.300 -0.082 0.000 1.146 257 R CA 2.003 58.071 56.100 -0.054 0.000 0.962 257 R CB -0.371 29.911 30.300 -0.030 0.000 0.863 257 R HN 0.190 nan 8.270 nan 0.000 0.442 258 T N 0.171 114.657 114.554 -0.114 0.000 2.812 258 T HA -0.057 4.293 4.350 0.000 0.000 0.264 258 T C 1.728 176.312 174.700 -0.192 0.000 1.042 258 T CA 1.132 63.154 62.100 -0.129 0.000 1.140 258 T CB -0.243 68.562 68.868 -0.104 0.000 0.870 258 T HN 0.324 nan 8.240 nan 0.000 0.445 259 R N 1.057 121.356 120.500 -0.335 0.000 2.083 259 R HA -0.134 4.206 4.340 0.000 0.000 0.237 259 R C 2.460 178.664 176.300 -0.161 0.000 1.137 259 R CA 1.618 57.527 56.100 -0.319 0.000 0.951 259 R CB -0.140 29.890 30.300 -0.451 0.000 0.851 259 R HN 0.500 nan 8.270 nan 0.000 0.434 260 Q N -0.693 119.031 119.800 -0.127 0.000 2.123 260 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 260 Q C 2.085 178.049 176.000 -0.060 0.000 0.966 260 Q CA 1.299 57.056 55.803 -0.075 0.000 0.845 260 Q CB -0.018 28.686 28.738 -0.057 0.000 0.907 260 Q HN 0.403 nan 8.270 nan 0.000 0.439 261 A N 0.480 123.262 122.820 -0.064 0.000 1.969 261 A HA -0.102 4.218 4.320 0.000 0.000 0.218 261 A C 2.302 179.861 177.584 -0.042 0.000 1.169 261 A CA 1.026 53.036 52.037 -0.046 0.000 0.635 261 A CB -0.465 18.509 19.000 -0.043 0.000 0.810 261 A HN 0.191 nan 8.150 nan 0.000 0.445 262 V N 0.130 120.012 119.914 -0.053 0.000 2.379 262 V HA -0.230 3.890 4.120 0.000 0.000 0.245 262 V C 2.402 178.476 176.094 -0.034 0.000 1.044 262 V CA 1.915 64.190 62.300 -0.042 0.000 1.036 262 V CB -0.607 31.186 31.823 -0.051 0.000 0.664 262 V HN 0.571 nan 8.190 nan 0.000 0.453 263 I N -0.037 120.510 120.570 -0.039 0.000 2.142 263 I HA -0.238 3.932 4.170 0.000 0.000 0.240 263 I C 2.580 178.683 176.117 -0.023 0.000 1.078 263 I CA 1.980 63.263 61.300 -0.028 0.000 1.343 263 I CB -0.831 37.151 38.000 -0.029 0.000 1.046 263 I HN 0.288 nan 8.210 nan 0.000 0.405 264 T N 0.933 115.472 114.554 -0.025 0.000 2.684 264 T HA -0.164 4.186 4.350 0.000 0.000 0.267 264 T C 1.705 176.395 174.700 -0.017 0.000 1.036 264 T CA 1.596 63.684 62.100 -0.020 0.000 1.148 264 T CB -0.383 68.472 68.868 -0.021 0.000 0.863 264 T HN 0.300 nan 8.240 nan 0.000 0.436 265 N N 0.841 119.530 118.700 -0.018 0.000 2.244 265 N HA -0.072 4.668 4.740 0.000 0.000 0.183 265 N C 1.876 177.379 175.510 -0.012 0.000 1.016 265 N CA 0.767 53.808 53.050 -0.014 0.000 0.866 265 N CB -0.273 38.205 38.487 -0.015 0.000 0.980 265 N HN 0.579 nan 8.380 nan 0.000 0.430 266 E N 0.226 120.418 120.200 -0.013 0.000 2.106 266 E HA -0.128 4.222 4.350 0.000 0.000 0.192 266 E C 1.690 178.285 176.600 -0.008 0.000 0.984 266 E CA 0.502 56.896 56.400 -0.010 0.000 0.806 266 E CB 0.096 29.790 29.700 -0.010 0.000 0.750 266 E HN 0.042 nan 8.360 nan 0.000 0.458 267 L N 0.342 121.559 121.223 -0.010 0.000 2.027 267 L HA -0.126 4.214 4.340 0.000 0.000 0.206 267 L C 2.334 179.199 176.870 -0.007 0.000 1.074 267 L CA 1.194 56.029 54.840 -0.008 0.000 0.745 267 L CB -0.705 41.348 42.059 -0.009 0.000 0.898 267 L HN 0.034 nan 8.230 nan 0.000 0.433 268 V N -0.059 119.850 119.914 -0.008 0.000 2.332 268 V HA -0.309 3.811 4.120 0.000 0.000 0.248 268 V C 2.251 178.341 176.094 -0.006 0.000 1.055 268 V CA 1.909 64.205 62.300 -0.007 0.000 1.038 268 V CB -0.708 31.110 31.823 -0.008 0.000 0.651 268 V HN 0.419 nan 8.190 nan 0.000 0.450 269 D N -0.142 120.255 120.400 -0.006 0.000 2.117 269 D HA -0.128 4.512 4.640 0.000 0.000 0.197 269 D C 2.045 178.343 176.300 -0.004 0.000 0.987 269 D CA 1.285 55.282 54.000 -0.005 0.000 0.829 269 D CB -0.218 40.579 40.800 -0.005 0.000 0.961 269 D HN 0.404 nan 8.370 nan 0.000 0.460 270 I N 0.485 121.053 120.570 -0.004 0.000 2.142 270 I HA -0.244 3.926 4.170 0.000 0.000 0.240 270 I C 2.349 178.464 176.117 -0.003 0.000 1.078 270 I CA 0.780 62.078 61.300 -0.004 0.000 1.343 270 I CB -0.077 37.920 38.000 -0.004 0.000 1.046 270 I HN -0.062 nan 8.210 nan 0.000 0.405 271 I N 0.049 120.617 120.570 -0.004 0.000 2.208 271 I HA -0.318 3.852 4.170 0.000 0.000 0.245 271 I C 2.427 178.542 176.117 -0.003 0.000 1.097 271 I CA 1.648 62.946 61.300 -0.004 0.000 1.363 271 I CB -0.421 37.577 38.000 -0.004 0.000 1.051 271 I HN 0.231 nan 8.210 nan 0.000 0.413 272 T N -0.079 114.473 114.554 -0.004 0.000 2.867 272 T HA -0.073 4.277 4.350 0.000 0.000 0.268 272 T C 1.853 176.551 174.700 -0.003 0.000 1.057 272 T CA 1.290 63.388 62.100 -0.003 0.000 1.136 272 T CB -0.512 68.354 68.868 -0.003 0.000 0.874 272 T HN 0.576 nan 8.240 nan 0.000 0.466 273 G N 0.772 109.571 108.800 -0.003 0.000 2.448 273 G HA2 0.066 4.026 3.960 0.000 0.000 0.218 273 G HA3 0.066 4.026 3.960 0.000 0.000 0.218 273 G C 1.699 176.598 174.900 -0.002 0.000 1.135 273 G CA 0.744 45.843 45.100 -0.002 0.000 0.784 273 G HN 0.556 nan 8.290 nan 0.000 0.543 274 A N 0.519 123.337 122.820 -0.002 0.000 1.930 274 A HA 0.162 4.482 4.320 0.000 0.000 0.215 274 A C 2.642 180.225 177.584 -0.002 0.000 1.176 274 A CA 1.883 53.919 52.037 -0.002 0.000 0.632 274 A CB -0.410 18.589 19.000 -0.002 0.000 0.819 274 A HN 0.263 nan 8.150 nan 0.000 0.445 275 S N 0.353 116.052 115.700 -0.002 0.000 2.356 275 S HA -0.054 4.416 4.470 0.000 0.000 0.223 275 S C 1.436 176.035 174.600 -0.002 0.000 1.032 275 S CA 1.075 59.274 58.200 -0.002 0.000 1.005 275 S CB -0.288 62.911 63.200 -0.002 0.000 0.867 275 S HN 0.760 nan 8.310 nan 0.000 0.449 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517