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 1j2r_1_B DATA FIRST_RESID 15 DATA SEQUENCE LNAKTTALVV IDLQEGILPF AGGPHTADEV VNRAGKLAAK FRASGQPVFL DATA SEQUENCE VRVGWSADYA EALKQPVDAP SPAKVLPENW WQHPAALGTT DSDIEIIKRQ DATA SEQUENCE WGAFYGTDLE LQLRRRGIDT IVLCGISTNI GVESTARNAW ELGFNLVIAE DATA SEQUENCE DACSAASAEQ HNNSINHIYP RIARVRSVEE ILNAL 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.879 176.870 0.016 0.000 1.165 15 L CA 0.000 54.857 54.840 0.028 0.000 0.813 15 L CB 0.000 42.085 42.059 0.044 0.000 0.961 16 N N 0.673 119.389 118.700 0.028 0.000 2.448 16 N HA 0.499 5.239 4.740 -0.000 0.000 0.250 16 N C 0.830 176.347 175.510 0.012 0.000 1.136 16 N CA 0.534 53.596 53.050 0.021 0.000 0.953 16 N CB 1.513 40.021 38.487 0.035 0.000 1.251 16 N HN 0.875 nan 8.380 nan 0.000 0.502 17 A N 4.408 127.213 122.820 -0.025 0.000 1.978 17 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 17 A C 1.926 179.485 177.584 -0.041 0.000 1.170 17 A CA 1.665 53.659 52.037 -0.072 0.000 0.636 17 A CB -0.414 18.515 19.000 -0.118 0.000 0.810 17 A HN 0.823 nan 8.150 nan 0.000 0.448 18 K N -0.189 120.204 120.400 -0.012 0.000 2.442 18 K HA -0.080 4.239 4.320 -0.000 0.000 0.198 18 K C 0.765 177.391 176.600 0.043 0.000 1.042 18 K CA 1.666 57.958 56.287 0.009 0.000 0.958 18 K CB -0.468 32.038 32.500 0.009 0.000 0.766 18 K HN 0.445 nan 8.250 nan 0.000 0.474 19 T N -2.015 112.576 114.554 0.061 0.000 3.296 19 T HA 0.199 4.548 4.350 -0.000 0.000 0.285 19 T C -0.278 174.508 174.700 0.143 0.000 1.014 19 T CA -0.760 61.401 62.100 0.102 0.000 0.920 19 T CB 0.505 69.431 68.868 0.097 0.000 1.143 19 T HN -0.030 nan 8.240 nan 0.000 0.522 20 T N 2.270 116.912 114.554 0.147 0.000 2.855 20 T HA 0.800 5.150 4.350 -0.000 0.000 0.281 20 T C -0.345 174.582 174.700 0.378 0.000 1.007 20 T CA -0.573 61.666 62.100 0.232 0.000 1.009 20 T CB 1.653 70.629 68.868 0.181 0.000 0.983 20 T HN 0.561 nan 8.240 nan 0.000 0.455 21 A N 2.178 125.223 122.820 0.376 0.000 2.384 21 A HA 0.857 5.177 4.320 -0.000 0.000 0.312 21 A C -1.318 176.281 177.584 0.025 0.000 1.113 21 A CA -0.732 51.492 52.037 0.313 0.000 0.779 21 A CB 1.212 20.415 19.000 0.337 0.000 1.307 21 A HN 0.697 nan 8.150 nan 0.000 0.436 22 L N 1.779 122.740 121.223 -0.435 0.000 2.307 22 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 22 L C -1.068 175.687 176.870 -0.192 0.000 1.023 22 L CA -0.207 54.231 54.840 -0.671 0.000 0.810 22 L CB 1.652 42.922 42.059 -1.314 0.000 1.231 22 L HN 0.382 nan 8.230 nan 0.000 0.423 23 V N 5.995 125.829 119.914 -0.133 0.000 2.407 23 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 23 V C -0.573 175.471 176.094 -0.084 0.000 1.018 23 V CA -0.661 61.603 62.300 -0.060 0.000 0.842 23 V CB 1.780 33.535 31.823 -0.114 0.000 0.996 23 V HN 0.503 nan 8.190 nan 0.000 0.426 24 V N 6.141 126.017 119.914 -0.064 0.000 2.334 24 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 24 V C -0.038 176.038 176.094 -0.030 0.000 1.016 24 V CA -0.499 61.762 62.300 -0.064 0.000 0.832 24 V CB 1.503 33.273 31.823 -0.088 0.000 0.999 24 V HN 0.591 nan 8.190 nan 0.000 0.439 25 I N 4.483 125.036 120.570 -0.029 0.000 2.301 25 I HA 0.322 4.491 4.170 -0.000 0.000 0.292 25 I C 0.466 176.570 176.117 -0.022 0.000 1.046 25 I CA 0.171 61.459 61.300 -0.019 0.000 1.282 25 I CB 0.466 38.458 38.000 -0.015 0.000 1.409 25 I HN 0.686 nan 8.210 nan 0.000 0.484 26 D N 4.535 124.925 120.400 -0.017 0.000 2.800 26 D HA -0.197 4.443 4.640 -0.000 0.000 0.232 26 D C 0.006 176.265 176.300 -0.069 0.000 1.137 26 D CA 0.688 54.648 54.000 -0.066 0.000 0.718 26 D CB -1.162 39.574 40.800 -0.107 0.000 1.084 26 D HN 0.463 nan 8.370 nan 0.000 0.432 27 L N 0.955 122.182 121.223 0.007 0.000 2.387 27 L HA 0.145 4.485 4.340 -0.000 0.000 0.267 27 L C 0.978 177.892 176.870 0.073 0.000 1.197 27 L CA 0.098 54.951 54.840 0.022 0.000 1.070 27 L CB -0.107 41.966 42.059 0.023 0.000 1.349 27 L HN 0.130 nan 8.230 nan 0.000 0.422 28 Q N 0.204 119.949 119.800 -0.091 0.000 2.379 28 Q HA 0.328 4.667 4.340 -0.000 0.000 0.278 28 Q C -0.318 175.537 176.000 -0.242 0.000 1.068 28 Q CA -0.928 54.757 55.803 -0.197 0.000 0.816 28 Q CB 1.865 30.373 28.738 -0.382 0.000 1.387 28 Q HN 0.124 nan 8.270 nan 0.000 0.413 29 E N 1.785 121.869 120.200 -0.193 0.000 2.153 29 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 29 E C 1.718 178.195 176.600 -0.205 0.000 0.988 29 E CA 1.680 57.996 56.400 -0.140 0.000 0.811 29 E CB -0.273 29.391 29.700 -0.060 0.000 0.746 29 E HN 0.944 nan 8.360 nan 0.000 0.466 30 G N 1.034 109.575 108.800 -0.433 0.000 2.432 30 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 30 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 30 G C 1.527 176.171 174.900 -0.427 0.000 1.135 30 G CA 0.315 45.083 45.100 -0.553 0.000 0.767 30 G HN 0.161 nan 8.290 nan 0.000 0.550 31 I N 0.396 120.705 120.570 -0.435 0.000 3.265 31 I HA 0.153 4.323 4.170 -0.000 0.000 0.282 31 I C 2.607 178.774 176.117 0.083 0.000 1.207 31 I CA 0.271 61.517 61.300 -0.089 0.000 1.449 31 I CB -0.625 37.218 38.000 -0.262 0.000 1.121 31 I HN 0.157 nan 8.210 nan 0.000 0.442 32 L N 1.416 122.614 121.223 -0.042 0.000 2.081 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 32 L C -0.280 176.574 176.870 -0.027 0.000 1.080 32 L CA 1.718 56.544 54.840 -0.023 0.000 0.754 32 L CB -2.215 39.816 42.059 -0.046 0.000 0.893 32 L HN 0.186 nan 8.230 nan 0.000 0.433 33 P HA -0.159 nan 4.420 nan 0.000 0.223 33 P C 1.259 178.399 177.300 -0.266 0.000 1.144 33 P CA 1.329 64.302 63.100 -0.211 0.000 0.783 33 P CB -0.057 31.447 31.700 -0.326 0.000 0.771 34 F N -0.595 119.340 119.950 -0.026 0.000 2.780 34 F HA 0.136 4.663 4.527 -0.001 0.000 0.299 34 F C 1.419 177.201 175.800 -0.031 0.000 1.146 34 F CA -0.132 57.857 58.000 -0.019 0.000 1.428 34 F CB -0.543 38.447 39.000 -0.017 0.000 1.115 34 F HN -0.208 nan 8.300 nan 0.000 0.583 35 A N 0.739 123.615 122.820 0.094 0.000 2.797 35 A HA 0.441 4.761 4.320 -0.000 0.000 0.296 35 A C 1.636 179.221 177.584 0.001 0.000 1.580 35 A CA 0.403 52.463 52.037 0.039 0.000 1.277 35 A CB -0.750 18.261 19.000 0.018 0.000 1.101 35 A HN 0.415 nan 8.150 nan 0.000 0.562 36 G N 1.333 110.135 108.800 0.003 0.000 2.494 36 G HA2 0.436 4.396 3.960 -0.000 0.000 0.216 36 G HA3 0.436 4.396 3.960 -0.000 0.000 0.216 36 G C 0.716 175.584 174.900 -0.054 0.000 1.140 36 G CA 0.736 45.824 45.100 -0.021 0.000 0.801 36 G HN 1.523 nan 8.290 nan 0.000 0.536 37 G N -1.402 107.347 108.800 -0.084 0.000 2.338 37 G HA2 0.438 4.398 3.960 -0.000 0.000 0.295 37 G HA3 0.438 4.398 3.960 -0.000 0.000 0.295 37 G C -2.648 172.074 174.900 -0.296 0.000 1.461 37 G CA -0.014 44.984 45.100 -0.170 0.000 0.817 37 G HN -0.154 nan 8.290 nan 0.000 0.556 38 P HA 0.083 nan 4.420 nan 0.000 0.230 38 P C 0.052 177.023 177.300 -0.548 0.000 1.168 38 P CA 0.669 63.434 63.100 -0.559 0.000 0.793 38 P CB 0.265 31.519 31.700 -0.744 0.000 0.851 39 H N 0.213 119.161 119.070 -0.203 0.000 2.472 39 H HA 0.256 4.812 4.556 0.000 0.000 0.335 39 H C 0.792 176.067 175.328 -0.088 0.000 1.136 39 H CA -0.057 55.916 56.048 -0.125 0.000 1.264 39 H CB 0.791 30.480 29.762 -0.121 0.000 1.486 39 H HN -0.009 nan 8.280 nan 0.000 0.517 40 T N -1.755 112.834 114.554 0.059 0.000 2.828 40 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 40 T C 1.526 176.236 174.700 0.016 0.000 1.019 40 T CA -0.262 61.846 62.100 0.014 0.000 1.031 40 T CB 1.009 69.880 68.868 0.005 0.000 1.001 40 T HN 0.620 nan 8.240 nan 0.000 0.531 41 A N 1.300 124.120 122.820 -0.001 0.000 1.908 41 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 41 A C 2.033 179.613 177.584 -0.008 0.000 1.181 41 A CA 1.820 53.854 52.037 -0.005 0.000 0.627 41 A CB -1.036 17.956 19.000 -0.014 0.000 0.818 41 A HN 0.904 nan 8.150 nan 0.000 0.445 42 D N -0.416 119.979 120.400 -0.009 0.000 2.144 42 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 42 D C 1.954 178.246 176.300 -0.013 0.000 0.984 42 D CA 1.413 55.406 54.000 -0.011 0.000 0.834 42 D CB -0.370 40.424 40.800 -0.010 0.000 0.955 42 D HN 0.665 nan 8.370 nan 0.000 0.465 43 E N 0.142 120.338 120.200 -0.008 0.000 2.051 43 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 43 E C 2.294 178.873 176.600 -0.035 0.000 0.991 43 E CA 0.661 57.049 56.400 -0.019 0.000 0.799 43 E CB 0.058 29.755 29.700 -0.006 0.000 0.748 43 E HN 0.044 nan 8.360 nan 0.000 0.449 44 V N 0.909 120.810 119.914 -0.022 0.000 2.287 44 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 44 V C 2.321 178.395 176.094 -0.035 0.000 1.053 44 V CA 1.441 63.723 62.300 -0.030 0.000 1.027 44 V CB -0.395 31.424 31.823 -0.006 0.000 0.646 44 V HN 0.144 nan 8.190 nan 0.000 0.447 45 V N 0.466 120.364 119.914 -0.027 0.000 2.307 45 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 45 V C 2.284 178.357 176.094 -0.035 0.000 1.045 45 V CA 2.524 64.806 62.300 -0.030 0.000 1.024 45 V CB -0.998 30.812 31.823 -0.021 0.000 0.651 45 V HN 0.705 nan 8.190 nan 0.000 0.449 46 N N 0.154 118.836 118.700 -0.031 0.000 2.120 46 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 46 N C 1.969 177.459 175.510 -0.034 0.000 1.024 46 N CA 1.599 54.631 53.050 -0.030 0.000 0.852 46 N CB -0.117 38.354 38.487 -0.026 0.000 1.003 46 N HN 0.386 nan 8.380 nan 0.000 0.424 47 R N -0.297 120.177 120.500 -0.042 0.000 2.090 47 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 47 R C 2.298 178.574 176.300 -0.040 0.000 1.110 47 R CA 1.122 57.195 56.100 -0.045 0.000 0.973 47 R CB -0.344 29.915 30.300 -0.067 0.000 0.869 47 R HN 0.258 nan 8.270 nan 0.000 0.440 48 A N 0.815 123.606 122.820 -0.049 0.000 1.940 48 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 48 A C 2.356 179.905 177.584 -0.058 0.000 1.176 48 A CA 1.804 53.805 52.037 -0.060 0.000 0.631 48 A CB -1.145 17.813 19.000 -0.069 0.000 0.814 48 A HN 0.471 nan 8.150 nan 0.000 0.446 49 G N -0.412 108.358 108.800 -0.050 0.000 2.422 49 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.218 49 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.218 49 G C 1.680 176.566 174.900 -0.023 0.000 1.146 49 G CA 1.042 46.115 45.100 -0.045 0.000 0.769 49 G HN 0.577 nan 8.290 nan 0.000 0.547 50 K N -0.098 120.294 120.400 -0.013 0.000 2.057 50 K HA 0.098 4.418 4.320 -0.000 0.000 0.206 50 K C 2.520 179.142 176.600 0.036 0.000 1.050 50 K CA 0.636 56.925 56.287 0.004 0.000 0.935 50 K CB -0.320 32.179 32.500 -0.003 0.000 0.715 50 K HN 0.256 nan 8.250 nan 0.000 0.439 51 L N 0.752 122.002 121.223 0.045 0.000 2.012 51 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 51 L C 2.652 179.634 176.870 0.186 0.000 1.073 51 L CA 1.370 56.288 54.840 0.131 0.000 0.748 51 L CB -0.671 41.431 42.059 0.073 0.000 0.891 51 L HN 0.222 nan 8.230 nan 0.000 0.431 52 A N -0.092 122.753 122.820 0.041 0.000 1.902 52 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 52 A C 2.533 180.164 177.584 0.079 0.000 1.181 52 A CA 1.774 53.821 52.037 0.016 0.000 0.623 52 A CB -0.753 18.207 19.000 -0.068 0.000 0.818 52 A HN 0.419 nan 8.150 nan 0.000 0.443 53 A N -0.233 122.615 122.820 0.048 0.000 1.933 53 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 53 A C 2.075 179.690 177.584 0.053 0.000 1.175 53 A CA 2.389 54.446 52.037 0.034 0.000 0.628 53 A CB -0.403 18.604 19.000 0.012 0.000 0.814 53 A HN 0.471 nan 8.150 nan 0.000 0.444 54 K N -0.869 119.578 120.400 0.079 0.000 2.057 54 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 54 K C 1.463 178.068 176.600 0.008 0.000 1.050 54 K CA 1.518 57.825 56.287 0.033 0.000 0.935 54 K CB -0.599 31.913 32.500 0.020 0.000 0.715 54 K HN 0.348 nan 8.250 nan 0.000 0.439 55 F N 1.023 120.955 119.950 -0.031 0.000 2.134 55 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 55 F C 2.186 177.962 175.800 -0.040 0.000 1.097 55 F CA 1.614 59.595 58.000 -0.032 0.000 1.264 55 F CB -0.198 38.779 39.000 -0.038 0.000 1.001 55 F HN 0.002 nan 8.300 nan 0.000 0.479 56 R N -0.224 120.352 120.500 0.125 0.000 2.092 56 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 56 R C 2.343 178.650 176.300 0.011 0.000 1.119 56 R CA 1.089 57.216 56.100 0.044 0.000 0.970 56 R CB -0.780 29.529 30.300 0.017 0.000 0.864 56 R HN 0.267 nan 8.270 nan 0.000 0.440 57 A N 1.072 123.893 122.820 0.002 0.000 2.067 57 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 57 A C 1.877 179.443 177.584 -0.030 0.000 1.158 57 A CA 1.637 53.663 52.037 -0.017 0.000 0.661 57 A CB -0.147 18.840 19.000 -0.021 0.000 0.801 57 A HN 0.387 nan 8.150 nan 0.000 0.452 58 S N -2.299 113.374 115.700 -0.045 0.000 2.575 58 S HA 0.433 4.903 4.470 -0.000 0.000 0.237 58 S C 1.151 175.730 174.600 -0.034 0.000 0.975 58 S CA 0.753 58.919 58.200 -0.057 0.000 0.960 58 S CB -0.222 62.912 63.200 -0.110 0.000 0.822 58 S HN 1.804 nan 8.310 nan 0.000 0.472 59 G N 1.375 110.168 108.800 -0.011 0.000 2.179 59 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 59 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 59 G C -0.183 174.729 174.900 0.020 0.000 1.010 59 G CA 0.026 45.127 45.100 0.000 0.000 0.736 59 G HN 0.525 nan 8.290 nan 0.000 0.513 60 Q N 0.121 119.954 119.800 0.055 0.000 2.235 60 Q HA 0.449 4.789 4.340 -0.000 0.000 0.250 60 Q C -2.158 173.930 176.000 0.147 0.000 0.909 60 Q CA -2.068 53.814 55.803 0.132 0.000 0.910 60 Q CB 1.516 30.359 28.738 0.175 0.000 1.223 60 Q HN 0.259 nan 8.270 nan 0.000 0.432 61 P HA 0.099 nan 4.420 nan 0.000 0.271 61 P C -0.666 176.481 177.300 -0.256 0.000 1.216 61 P CA -0.140 62.852 63.100 -0.181 0.000 0.776 61 P CB 0.637 32.156 31.700 -0.300 0.000 0.881 62 V N 4.293 123.961 119.914 -0.409 0.000 2.378 62 V HA 0.341 4.461 4.120 -0.000 0.000 0.288 62 V C -0.310 175.491 176.094 -0.488 0.000 1.016 62 V CA -0.315 61.763 62.300 -0.369 0.000 0.840 62 V CB 0.444 32.125 31.823 -0.238 0.000 0.994 62 V HN 0.335 nan 8.190 nan 0.000 0.431 63 F N 5.327 125.180 119.950 -0.161 0.000 2.411 63 F HA 0.571 5.097 4.527 -0.000 0.000 0.352 63 F C 0.115 175.837 175.800 -0.130 0.000 1.123 63 F CA -0.557 57.364 58.000 -0.132 0.000 1.044 63 F CB 1.337 40.248 39.000 -0.149 0.000 1.135 63 F HN 0.206 nan 8.300 nan 0.000 0.461 64 L N 5.297 126.549 121.223 0.049 0.000 2.277 64 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 64 L C -0.660 176.286 176.870 0.126 0.000 1.028 64 L CA -0.812 54.045 54.840 0.028 0.000 0.835 64 L CB 1.065 43.064 42.059 -0.099 0.000 1.215 64 L HN 0.307 nan 8.230 nan 0.000 0.425 65 V N 4.197 124.168 119.914 0.095 0.000 2.481 65 V HA 0.499 4.619 4.120 -0.000 0.000 0.286 65 V C 0.220 176.370 176.094 0.093 0.000 1.042 65 V CA -0.506 61.837 62.300 0.072 0.000 0.928 65 V CB 1.669 33.492 31.823 0.001 0.000 0.986 65 V HN 0.730 nan 8.190 nan 0.000 0.462 66 R N 2.289 122.847 120.500 0.096 0.000 2.837 66 R HA 0.803 5.143 4.340 -0.000 0.000 0.271 66 R C -1.551 174.792 176.300 0.071 0.000 0.993 66 R CA -0.767 55.374 56.100 0.069 0.000 0.931 66 R CB 2.607 33.007 30.300 0.167 0.000 1.206 66 R HN 0.493 nan 8.270 nan 0.000 0.474 67 V N 0.837 120.677 119.914 -0.123 0.000 2.769 67 V HA 0.953 5.073 4.120 -0.000 0.000 0.312 67 V C -0.404 175.297 176.094 -0.655 0.000 1.061 67 V CA 0.148 62.300 62.300 -0.247 0.000 0.931 67 V CB 1.709 33.441 31.823 -0.152 0.000 1.010 67 V HN 0.979 nan 8.190 nan 0.000 0.433 68 G N 4.670 112.849 108.800 -1.034 0.000 2.324 68 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 68 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 68 G C -2.072 172.038 174.900 -1.317 0.000 1.297 68 G CA -0.481 43.699 45.100 -1.534 0.000 0.853 68 G HN 0.789 nan 8.290 nan 0.000 0.535 69 W N -0.290 121.037 121.300 0.045 0.000 3.118 69 W HA 0.613 5.273 4.660 0.000 0.000 0.328 69 W C 0.131 176.593 176.519 -0.095 0.000 1.239 69 W CA -0.801 56.506 57.345 -0.064 0.000 1.176 69 W CB 1.685 30.941 29.460 -0.339 0.000 1.433 69 W HN 0.665 nan 8.180 nan 0.000 0.562 70 S N 0.796 116.568 115.700 0.121 0.000 2.596 70 S HA 0.228 4.698 4.470 -0.000 0.000 0.260 70 S C 1.269 175.822 174.600 -0.079 0.000 1.336 70 S CA 0.285 58.509 58.200 0.040 0.000 0.993 70 S CB 1.089 64.319 63.200 0.050 0.000 0.923 70 S HN 0.560 nan 8.310 nan 0.000 0.567 71 A N 1.402 124.204 122.820 -0.031 0.000 1.978 71 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 71 A C 1.573 179.188 177.584 0.051 0.000 1.170 71 A CA 1.931 53.956 52.037 -0.021 0.000 0.636 71 A CB -0.766 18.250 19.000 0.027 0.000 0.810 71 A HN 0.879 nan 8.150 nan 0.000 0.448 72 D N -3.563 116.878 120.400 0.068 0.000 2.349 72 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 72 D C 0.155 176.587 176.300 0.219 0.000 1.029 72 D CA -0.075 54.003 54.000 0.130 0.000 0.879 72 D CB -0.818 40.033 40.800 0.086 0.000 0.906 72 D HN 0.488 nan 8.370 nan 0.000 0.528 73 Y N -0.870 119.466 120.300 0.060 0.000 3.978 73 Y HA -0.344 4.207 4.550 0.000 0.000 0.219 73 Y C 1.930 177.857 175.900 0.046 0.000 1.153 73 Y CA 0.193 58.314 58.100 0.034 0.000 1.718 73 Y CB -1.912 36.482 38.460 -0.109 0.000 1.541 73 Y HN 0.250 nan 8.280 nan 0.000 0.640 74 A N -0.160 122.762 122.820 0.170 0.000 1.972 74 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 74 A C 1.841 179.520 177.584 0.159 0.000 1.169 74 A CA 1.888 54.005 52.037 0.134 0.000 0.635 74 A CB -0.251 18.810 19.000 0.101 0.000 0.810 74 A HN 0.574 nan 8.150 nan 0.000 0.446 75 E N 0.062 120.402 120.200 0.233 0.000 2.502 75 E HA 0.379 4.729 4.350 -0.000 0.000 0.194 75 E C 0.670 177.491 176.600 0.369 0.000 1.062 75 E CA 0.455 57.029 56.400 0.290 0.000 0.867 75 E CB -0.078 29.815 29.700 0.321 0.000 0.888 75 E HN 0.578 nan 8.360 nan 0.000 0.510 76 A N 0.705 123.679 122.820 0.257 0.000 2.302 76 A HA 0.434 4.754 4.320 -0.000 0.000 0.285 76 A C -0.206 177.401 177.584 0.038 0.000 1.105 76 A CA -0.579 51.492 52.037 0.057 0.000 0.816 76 A CB 0.343 19.135 19.000 -0.347 0.000 1.067 76 A HN 0.192 nan 8.150 nan 0.000 0.489 77 L N 0.843 122.074 121.223 0.012 0.000 2.426 77 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 77 L C 0.563 177.382 176.870 -0.087 0.000 1.169 77 L CA 0.167 54.988 54.840 -0.032 0.000 0.836 77 L CB 0.731 42.754 42.059 -0.061 0.000 1.112 77 L HN 0.807 nan 8.230 nan 0.000 0.465 78 K N 0.838 121.194 120.400 -0.073 0.000 2.533 78 K HA 0.170 4.490 4.320 -0.000 0.000 0.202 78 K C -0.421 176.132 176.600 -0.078 0.000 1.096 78 K CA -0.287 55.948 56.287 -0.087 0.000 1.056 78 K CB 0.781 33.240 32.500 -0.068 0.000 0.890 78 K HN 0.430 nan 8.250 nan 0.000 0.552 79 Q N 2.176 121.929 119.800 -0.077 0.000 2.386 79 Q HA 0.088 4.428 4.340 -0.000 0.000 0.282 79 Q C -2.105 173.852 176.000 -0.073 0.000 1.050 79 Q CA -1.054 54.707 55.803 -0.071 0.000 0.918 79 Q CB -0.198 28.493 28.738 -0.079 0.000 1.266 79 Q HN 0.035 nan 8.270 nan 0.000 0.423 80 P HA 0.065 nan 4.420 nan 0.000 0.271 80 P C -1.067 176.201 177.300 -0.054 0.000 1.216 80 P CA -0.101 62.967 63.100 -0.055 0.000 0.771 80 P CB 0.614 32.288 31.700 -0.043 0.000 0.864 81 V N -0.922 118.962 119.914 -0.050 0.000 3.159 81 V HA 0.396 4.515 4.120 -0.000 0.000 0.308 81 V C 0.560 176.639 176.094 -0.026 0.000 1.190 81 V CA -0.662 61.614 62.300 -0.041 0.000 1.037 81 V CB 2.040 33.835 31.823 -0.048 0.000 1.060 81 V HN 0.234 nan 8.190 nan 0.000 0.437 82 D N 1.523 121.915 120.400 -0.014 0.000 2.183 82 D HA 0.182 4.822 4.640 -0.000 0.000 0.203 82 D C 0.987 177.288 176.300 0.001 0.000 0.969 82 D CA 2.117 56.114 54.000 -0.005 0.000 0.842 82 D CB 0.265 41.066 40.800 0.002 0.000 0.957 82 D HN 0.995 nan 8.370 nan 0.000 0.484 83 A N 1.684 124.510 122.820 0.010 0.000 3.159 83 A HA 0.390 4.710 4.320 -0.000 0.000 0.330 83 A C -2.305 175.291 177.584 0.020 0.000 1.032 83 A CA -1.002 51.048 52.037 0.021 0.000 0.841 83 A CB 0.410 19.435 19.000 0.042 0.000 1.093 83 A HN -0.080 nan 8.150 nan 0.000 0.478 84 P HA 0.346 nan 4.420 nan 0.000 0.274 84 P C -0.127 177.159 177.300 -0.022 0.000 1.237 84 P CA 0.038 63.121 63.100 -0.028 0.000 0.793 84 P CB 1.070 32.736 31.700 -0.057 0.000 0.977 85 S N 1.994 117.668 115.700 -0.042 0.000 2.525 85 S HA 0.429 4.899 4.470 -0.000 0.000 0.278 85 S C -1.874 172.654 174.600 -0.119 0.000 1.234 85 S CA -0.739 57.434 58.200 -0.044 0.000 1.058 85 S CB 0.109 63.291 63.200 -0.030 0.000 0.983 85 S HN 0.475 nan 8.310 nan 0.000 0.495 86 P HA 0.306 nan 4.420 nan 0.000 0.275 86 P C -1.119 176.025 177.300 -0.261 0.000 1.227 86 P CA -0.500 62.513 63.100 -0.144 0.000 0.781 86 P CB 0.633 32.292 31.700 -0.067 0.000 0.906 87 A N 2.708 125.284 122.820 -0.407 0.000 2.990 87 A HA 0.222 4.542 4.320 -0.000 0.000 0.282 87 A C 0.582 177.963 177.584 -0.338 0.000 1.688 87 A CA -0.191 51.383 52.037 -0.770 0.000 1.391 87 A CB -0.827 17.587 19.000 -0.977 0.000 1.112 87 A HN 0.445 nan 8.150 nan 0.000 0.588 88 K N 0.961 121.293 120.400 -0.113 0.000 2.087 88 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 88 K C -0.326 176.342 176.600 0.114 0.000 0.988 88 K CA -0.450 55.843 56.287 0.011 0.000 0.915 88 K CB 1.010 33.522 32.500 0.020 0.000 1.043 88 K HN 0.193 nan 8.250 nan 0.000 0.457 89 V N 5.121 125.082 119.914 0.078 0.000 2.485 89 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 89 V C 0.336 176.442 176.094 0.021 0.000 1.022 89 V CA -0.162 62.179 62.300 0.069 0.000 1.067 89 V CB -0.101 31.754 31.823 0.054 0.000 0.967 89 V HN 0.573 nan 8.190 nan 0.000 0.479 90 L N 8.381 129.571 121.223 -0.056 0.000 2.456 90 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 90 L C -1.494 175.390 176.870 0.024 0.000 1.189 90 L CA -1.390 53.355 54.840 -0.159 0.000 0.846 90 L CB 0.345 42.121 42.059 -0.472 0.000 1.111 90 L HN 0.493 nan 8.230 nan 0.000 0.475 91 P HA -0.012 nan 4.420 nan 0.000 0.272 91 P C 0.291 177.702 177.300 0.186 0.000 1.230 91 P CA -0.321 62.876 63.100 0.160 0.000 0.788 91 P CB 0.811 32.629 31.700 0.197 0.000 0.949 92 E N 1.583 121.870 120.200 0.144 0.000 2.160 92 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 92 E C 1.133 177.840 176.600 0.179 0.000 0.991 92 E CA 1.457 57.944 56.400 0.146 0.000 0.810 92 E CB -0.114 29.646 29.700 0.100 0.000 0.742 92 E HN 0.469 nan 8.360 nan 0.000 0.466 93 N N 0.272 119.069 118.700 0.163 0.000 2.383 93 N HA -0.136 4.604 4.740 -0.000 0.000 0.192 93 N C 1.328 176.928 175.510 0.150 0.000 1.141 93 N CA 0.015 53.148 53.050 0.137 0.000 0.851 93 N CB -0.897 37.638 38.487 0.080 0.000 0.976 93 N HN 0.386 nan 8.380 nan 0.000 0.465 94 W N 0.658 121.959 121.300 0.002 0.000 2.318 94 W HA -0.187 4.473 4.660 -0.001 0.000 0.313 94 W C -0.014 176.382 176.519 -0.205 0.000 1.221 94 W CA 0.983 58.242 57.345 -0.143 0.000 1.266 94 W CB -0.330 28.954 29.460 -0.293 0.000 1.150 94 W HN 0.246 nan 8.180 nan 0.000 0.496 95 W N 0.830 122.141 121.300 0.018 0.000 3.256 95 W HA 0.097 4.757 4.660 0.000 0.000 0.269 95 W C 0.898 177.272 176.519 -0.242 0.000 1.310 95 W CA -0.111 57.146 57.345 -0.147 0.000 1.673 95 W CB -0.466 28.977 29.460 -0.028 0.000 1.115 95 W HN -0.341 nan 8.180 nan 0.000 0.686 96 Q N 1.341 121.157 119.800 0.028 0.000 2.286 96 Q HA -0.003 4.337 4.340 -0.000 0.000 0.267 96 Q C -0.062 175.908 176.000 -0.050 0.000 1.028 96 Q CA 0.463 56.264 55.803 -0.004 0.000 0.901 96 Q CB 0.339 29.097 28.738 0.033 0.000 1.183 96 Q HN 0.101 nan 8.270 nan 0.000 0.392 97 H N 4.151 123.230 119.070 0.014 0.000 2.886 97 H HA 0.119 4.675 4.556 -0.000 0.000 0.329 97 H C -1.777 173.541 175.328 -0.017 0.000 1.044 97 H CA -1.602 54.438 56.048 -0.013 0.000 1.456 97 H CB 0.020 29.775 29.762 -0.011 0.000 1.464 97 H HN 0.348 nan 8.280 nan 0.000 0.573 98 P HA 0.025 nan 4.420 nan 0.000 0.271 98 P C 0.500 177.821 177.300 0.035 0.000 1.216 98 P CA -0.185 62.941 63.100 0.044 0.000 0.776 98 P CB 0.766 32.477 31.700 0.018 0.000 0.881 99 A N 3.702 126.535 122.820 0.022 0.000 1.917 99 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 99 A C 2.177 179.759 177.584 -0.003 0.000 1.182 99 A CA 2.293 54.337 52.037 0.011 0.000 0.633 99 A CB -1.554 17.451 19.000 0.008 0.000 0.819 99 A HN 0.600 nan 8.150 nan 0.000 0.448 100 A N -1.135 121.681 122.820 -0.007 0.000 2.172 100 A HA 0.122 4.441 4.320 -0.000 0.000 0.216 100 A C 1.922 179.490 177.584 -0.027 0.000 1.154 100 A CA 1.318 53.346 52.037 -0.015 0.000 0.701 100 A CB -0.465 18.527 19.000 -0.014 0.000 0.789 100 A HN 0.603 nan 8.150 nan 0.000 0.465 101 L N -0.447 120.756 121.223 -0.034 0.000 2.201 101 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 101 L C 1.591 178.417 176.870 -0.074 0.000 1.105 101 L CA 1.595 56.396 54.840 -0.065 0.000 0.775 101 L CB -0.681 41.319 42.059 -0.097 0.000 0.913 101 L HN 0.713 nan 8.230 nan 0.000 0.440 102 G N -0.139 108.628 108.800 -0.055 0.000 2.246 102 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 102 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 102 G C 0.461 175.318 174.900 -0.072 0.000 1.055 102 G CA 0.454 45.524 45.100 -0.051 0.000 0.851 102 G HN 0.441 nan 8.290 nan 0.000 0.500 103 T N 0.445 114.942 114.554 -0.095 0.000 2.933 103 T HA 0.441 4.791 4.350 -0.000 0.000 0.306 103 T C 0.640 175.300 174.700 -0.067 0.000 1.045 103 T CA 1.350 63.378 62.100 -0.121 0.000 1.143 103 T CB 1.385 70.178 68.868 -0.124 0.000 1.003 103 T HN 0.692 nan 8.240 nan 0.000 0.540 104 T N 0.375 114.887 114.554 -0.069 0.000 2.841 104 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 104 T C 0.879 175.551 174.700 -0.047 0.000 1.166 104 T CA -0.676 61.396 62.100 -0.046 0.000 1.007 104 T CB 1.782 70.624 68.868 -0.043 0.000 1.253 104 T HN 0.628 nan 8.240 nan 0.000 0.511 105 D N 0.699 121.078 120.400 -0.035 0.000 2.182 105 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 105 D C 2.000 178.272 176.300 -0.047 0.000 0.986 105 D CA 2.203 56.183 54.000 -0.033 0.000 0.847 105 D CB 0.065 40.850 40.800 -0.025 0.000 0.942 105 D HN 0.449 nan 8.370 nan 0.000 0.467 106 S N -0.649 115.018 115.700 -0.054 0.000 2.447 106 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 106 S C 0.479 175.016 174.600 -0.106 0.000 1.006 106 S CA 0.102 58.261 58.200 -0.069 0.000 0.957 106 S CB -0.290 62.873 63.200 -0.060 0.000 0.773 106 S HN 0.117 nan 8.310 nan 0.000 0.507 107 D N 1.802 122.134 120.400 -0.112 0.000 2.443 107 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 107 D C -0.208 176.003 176.300 -0.147 0.000 1.136 107 D CA 0.180 54.086 54.000 -0.157 0.000 0.879 107 D CB 0.512 41.224 40.800 -0.146 0.000 1.195 107 D HN 0.317 nan 8.370 nan 0.000 0.443 108 I N 2.513 122.950 120.570 -0.221 0.000 2.297 108 I HA 0.023 4.193 4.170 -0.000 0.000 0.291 108 I C 0.718 176.830 176.117 -0.009 0.000 1.033 108 I CA -0.486 60.728 61.300 -0.143 0.000 1.253 108 I CB 0.635 38.463 38.000 -0.287 0.000 1.396 108 I HN -0.051 nan 8.210 nan 0.000 0.476 109 E N 6.950 127.167 120.200 0.027 0.000 2.259 109 E HA 0.376 4.726 4.350 -0.000 0.000 0.281 109 E C -0.427 176.220 176.600 0.078 0.000 1.037 109 E CA -0.337 56.106 56.400 0.073 0.000 0.854 109 E CB 1.860 31.596 29.700 0.061 0.000 1.051 109 E HN 0.338 nan 8.360 nan 0.000 0.409 110 I N 4.098 124.723 120.570 0.092 0.000 2.433 110 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 110 I C -0.001 176.147 176.117 0.051 0.000 1.001 110 I CA -0.816 60.518 61.300 0.057 0.000 1.119 110 I CB 1.344 39.361 38.000 0.029 0.000 1.289 110 I HN 0.280 nan 8.210 nan 0.000 0.438 111 I N 6.192 126.781 120.570 0.032 0.000 2.362 111 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 111 I C 0.219 176.367 176.117 0.052 0.000 0.994 111 I CA -0.633 60.704 61.300 0.061 0.000 1.158 111 I CB 1.531 39.532 38.000 0.002 0.000 1.315 111 I HN 0.596 nan 8.210 nan 0.000 0.451 112 K N 6.234 126.674 120.400 0.068 0.000 2.295 112 K HA 0.702 5.022 4.320 -0.000 0.000 0.239 112 K C -0.111 176.518 176.600 0.049 0.000 0.991 112 K CA -0.888 55.441 56.287 0.069 0.000 0.845 112 K CB 2.251 34.797 32.500 0.077 0.000 1.197 112 K HN 0.238 nan 8.250 nan 0.000 0.441 113 R N 0.851 121.434 120.500 0.138 0.000 2.565 113 R HA 0.104 4.444 4.340 -0.000 0.000 0.347 113 R C -0.064 176.528 176.300 0.485 0.000 1.010 113 R CA -0.005 56.226 56.100 0.219 0.000 1.126 113 R CB 0.515 30.992 30.300 0.295 0.000 1.331 113 R HN 0.927 nan 8.270 nan 0.000 0.552 114 Q N -2.018 118.011 119.800 0.381 0.000 2.813 114 Q HA 0.096 4.436 4.340 -0.000 0.000 0.338 114 Q C 0.036 176.304 176.000 0.446 0.000 0.785 114 Q CA -0.691 55.361 55.803 0.415 0.000 0.834 114 Q CB -0.065 28.820 28.738 0.244 0.000 1.329 114 Q HN -0.173 nan 8.270 nan 0.000 0.511 115 W N 1.407 122.801 121.300 0.156 0.000 2.332 115 W HA 0.131 4.790 4.660 -0.001 0.000 0.321 115 W C 1.374 177.957 176.519 0.108 0.000 1.219 115 W CA 1.711 59.124 57.345 0.113 0.000 1.277 115 W CB -1.163 28.351 29.460 0.090 0.000 1.161 115 W HN 0.677 nan 8.180 nan 0.000 0.476 116 G N -0.578 108.451 108.800 0.381 0.000 2.467 116 G HA2 0.417 4.377 3.960 -0.000 0.000 0.257 116 G HA3 0.417 4.377 3.960 -0.000 0.000 0.257 116 G C 0.507 175.540 174.900 0.222 0.000 1.227 116 G CA 0.044 45.323 45.100 0.298 0.000 0.835 116 G HN 0.224 nan 8.290 nan 0.000 0.556 117 A N 1.368 124.254 122.820 0.110 0.000 2.307 117 A HA 0.435 4.755 4.320 -0.000 0.000 0.218 117 A C 1.221 178.664 177.584 -0.236 0.000 1.228 117 A CA 0.080 52.064 52.037 -0.089 0.000 0.857 117 A CB -0.095 18.766 19.000 -0.233 0.000 0.897 117 A HN 0.539 nan 8.150 nan 0.000 0.495 118 F N -2.201 117.803 119.950 0.091 0.000 2.419 118 F HA 0.205 4.732 4.527 -0.000 0.000 0.283 118 F C 0.835 176.698 175.800 0.105 0.000 1.044 118 F CA -0.049 57.995 58.000 0.074 0.000 1.376 118 F CB -0.348 38.707 39.000 0.093 0.000 1.131 118 F HN 0.265 nan 8.300 nan 0.000 0.585 119 Y N 1.494 121.933 120.300 0.231 0.000 2.650 119 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 119 Y C 1.095 177.061 175.900 0.111 0.000 1.165 119 Y CA 0.182 58.373 58.100 0.151 0.000 1.473 119 Y CB 0.265 38.802 38.460 0.128 0.000 1.224 119 Y HN 0.394 nan 8.280 nan 0.000 0.533 120 G N 3.431 111.951 108.800 -0.467 0.000 2.155 120 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 120 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 120 G C 0.157 174.992 174.900 -0.108 0.000 0.983 120 G CA 0.588 45.491 45.100 -0.328 0.000 0.676 120 G HN 1.137 nan 8.290 nan 0.000 0.528 121 T N -3.164 111.358 114.554 -0.055 0.000 2.883 121 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 121 T C 0.603 175.289 174.700 -0.023 0.000 1.041 121 T CA 0.403 62.482 62.100 -0.035 0.000 1.007 121 T CB 1.939 70.775 68.868 -0.052 0.000 1.220 121 T HN 0.215 nan 8.240 nan 0.000 0.552 122 D N 0.101 120.487 120.400 -0.023 0.000 2.342 122 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 122 D C 1.610 177.887 176.300 -0.038 0.000 1.101 122 D CA -0.347 53.651 54.000 -0.003 0.000 0.837 122 D CB -0.078 40.735 40.800 0.021 0.000 0.938 122 D HN 0.301 nan 8.370 nan 0.000 0.508 123 L N 1.173 122.310 121.223 -0.143 0.000 1.989 123 L HA -0.137 4.202 4.340 -0.000 0.000 0.211 123 L C 2.234 178.980 176.870 -0.206 0.000 1.071 123 L CA 1.949 56.563 54.840 -0.376 0.000 0.749 123 L CB -0.638 41.001 42.059 -0.701 0.000 0.890 123 L HN 0.062 nan 8.230 nan 0.000 0.431 124 E N -0.562 119.705 120.200 0.111 0.000 2.051 124 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 124 E C 2.360 179.060 176.600 0.166 0.000 0.991 124 E CA 1.689 58.254 56.400 0.276 0.000 0.799 124 E CB -0.361 29.562 29.700 0.371 0.000 0.748 124 E HN 0.584 nan 8.360 nan 0.000 0.449 125 L N 0.796 122.086 121.223 0.112 0.000 2.013 125 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 125 L C 2.564 179.498 176.870 0.106 0.000 1.073 125 L CA 1.659 56.557 54.840 0.096 0.000 0.753 125 L CB -0.245 41.855 42.059 0.069 0.000 0.890 125 L HN 0.246 nan 8.230 nan 0.000 0.432 126 Q N -0.265 119.592 119.800 0.094 0.000 2.046 126 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 126 Q C 2.365 178.489 176.000 0.205 0.000 0.975 126 Q CA 1.805 57.715 55.803 0.177 0.000 0.836 126 Q CB -0.311 28.620 28.738 0.320 0.000 0.896 126 Q HN 0.589 nan 8.270 nan 0.000 0.428 127 L N 0.288 121.566 121.223 0.092 0.000 2.012 127 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 127 L C 2.701 179.710 176.870 0.233 0.000 1.073 127 L CA 1.407 56.318 54.840 0.119 0.000 0.748 127 L CB -0.411 41.578 42.059 -0.116 0.000 0.891 127 L HN 0.165 nan 8.230 nan 0.000 0.431 128 R N -0.254 120.395 120.500 0.249 0.000 2.075 128 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 128 R C 2.353 178.741 176.300 0.147 0.000 1.126 128 R CA 1.105 57.334 56.100 0.215 0.000 0.963 128 R CB -0.287 30.119 30.300 0.177 0.000 0.858 128 R HN 0.367 nan 8.270 nan 0.000 0.435 129 R N 0.334 120.912 120.500 0.130 0.000 2.235 129 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 129 R C 1.728 178.088 176.300 0.101 0.000 1.059 129 R CA 0.714 56.874 56.100 0.099 0.000 0.997 129 R CB 0.025 30.377 30.300 0.086 0.000 0.884 129 R HN 0.150 nan 8.270 nan 0.000 0.462 130 R N -0.259 120.319 120.500 0.130 0.000 2.317 130 R HA 0.096 4.436 4.340 -0.000 0.000 0.208 130 R C 0.638 177.011 176.300 0.122 0.000 0.914 130 R CA 0.470 56.643 56.100 0.122 0.000 1.060 130 R CB 0.710 31.100 30.300 0.150 0.000 1.015 130 R HN 0.279 nan 8.270 nan 0.000 0.498 131 G N 1.557 110.434 108.800 0.128 0.000 2.198 131 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.257 131 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.257 131 G C -0.000 174.989 174.900 0.149 0.000 1.042 131 G CA -0.284 44.887 45.100 0.119 0.000 0.791 131 G HN 0.131 nan 8.290 nan 0.000 0.502 132 I N 1.267 121.961 120.570 0.207 0.000 2.365 132 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 132 I C 0.820 177.140 176.117 0.337 0.000 1.004 132 I CA -0.296 61.149 61.300 0.242 0.000 1.311 132 I CB 1.492 39.634 38.000 0.236 0.000 1.401 132 I HN 0.325 nan 8.210 nan 0.000 0.491 133 D N 2.035 122.606 120.400 0.285 0.000 2.469 133 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 133 D C 0.019 176.532 176.300 0.355 0.000 1.135 133 D CA 0.037 54.225 54.000 0.315 0.000 0.834 133 D CB 0.553 41.441 40.800 0.147 0.000 1.009 133 D HN 0.332 nan 8.370 nan 0.000 0.507 134 T N 0.631 115.363 114.554 0.297 0.000 2.916 134 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 134 T C -0.498 174.322 174.700 0.200 0.000 1.031 134 T CA -0.515 61.730 62.100 0.243 0.000 0.993 134 T CB 1.957 70.935 68.868 0.183 0.000 1.045 134 T HN -0.007 nan 8.240 nan 0.000 0.454 135 I N 2.325 122.995 120.570 0.166 0.000 2.465 135 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 135 I C -0.512 175.669 176.117 0.106 0.000 1.014 135 I CA -1.127 60.230 61.300 0.095 0.000 1.093 135 I CB 2.052 40.060 38.000 0.013 0.000 1.267 135 I HN 0.274 nan 8.210 nan 0.000 0.431 136 V N 6.850 126.820 119.914 0.093 0.000 2.383 136 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 136 V C -0.259 175.815 176.094 -0.034 0.000 1.036 136 V CA -0.486 61.848 62.300 0.057 0.000 0.889 136 V CB 1.487 33.391 31.823 0.135 0.000 0.985 136 V HN 0.369 nan 8.190 nan 0.000 0.459 137 L N 7.145 128.348 121.223 -0.032 0.000 2.329 137 L HA 0.900 5.240 4.340 -0.000 0.000 0.279 137 L C -0.197 176.629 176.870 -0.073 0.000 1.014 137 L CA 0.104 54.914 54.840 -0.050 0.000 0.814 137 L CB 1.367 43.415 42.059 -0.019 0.000 1.257 137 L HN 0.992 nan 8.230 nan 0.000 0.424 138 C N 1.569 120.830 119.300 -0.066 0.000 3.332 138 C HA 1.057 5.516 4.460 -0.000 0.000 0.329 138 C C 0.121 175.089 174.990 -0.037 0.000 1.434 138 C CA -0.013 58.970 59.018 -0.058 0.000 1.314 138 C CB 1.064 28.766 27.740 -0.063 0.000 1.664 138 C HN 1.585 nan 8.230 nan 0.000 0.457 139 G N 0.297 109.085 108.800 -0.020 0.000 2.280 139 G HA2 0.295 4.255 3.960 -0.000 0.000 0.277 139 G HA3 0.295 4.255 3.960 -0.000 0.000 0.277 139 G C -1.778 173.126 174.900 0.006 0.000 1.288 139 G CA -0.292 44.800 45.100 -0.013 0.000 1.075 139 G HN 1.346 nan 8.290 nan 0.000 0.480 140 I N 0.807 121.372 120.570 -0.008 0.000 2.498 140 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 140 I C 0.143 176.232 176.117 -0.048 0.000 1.032 140 I CA -0.773 60.522 61.300 -0.008 0.000 1.073 140 I CB 2.153 40.151 38.000 -0.004 0.000 1.251 140 I HN 0.602 nan 8.210 nan 0.000 0.426 141 S N 2.925 118.578 115.700 -0.077 0.000 2.509 141 S HA 0.314 4.784 4.470 -0.000 0.000 0.297 141 S C 1.069 175.666 174.600 -0.005 0.000 1.118 141 S CA -0.441 57.733 58.200 -0.044 0.000 1.074 141 S CB 1.485 64.620 63.200 -0.109 0.000 1.038 141 S HN 0.709 nan 8.310 nan 0.000 0.498 142 T N 3.682 118.288 114.554 0.086 0.000 2.620 142 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 142 T C 1.540 176.323 174.700 0.140 0.000 1.044 142 T CA 2.213 64.406 62.100 0.156 0.000 1.161 142 T CB -0.519 68.507 68.868 0.263 0.000 0.862 142 T HN 0.858 nan 8.240 nan 0.000 0.438 143 N N 0.590 119.315 118.700 0.042 0.000 2.280 143 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 143 N C 0.935 176.367 175.510 -0.131 0.000 1.109 143 N CA 0.119 53.156 53.050 -0.022 0.000 0.855 143 N CB 0.091 38.565 38.487 -0.022 0.000 0.974 143 N HN 0.322 nan 8.380 nan 0.000 0.482 144 I N 0.210 120.635 120.570 -0.241 0.000 5.420 144 I HA 0.249 4.419 4.170 -0.000 0.000 0.236 144 I C 2.359 178.266 176.117 -0.351 0.000 0.905 144 I CA 0.613 61.539 61.300 -0.624 0.000 2.003 144 I CB -1.265 36.191 38.000 -0.907 0.000 1.473 144 I HN 0.111 nan 8.210 nan 0.000 0.475 145 G N 0.768 109.392 108.800 -0.295 0.000 2.403 145 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.216 145 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.216 145 G C 1.718 176.657 174.900 0.065 0.000 1.154 145 G CA 0.827 45.914 45.100 -0.021 0.000 0.784 145 G HN 0.193 nan 8.290 nan 0.000 0.538 146 V N 0.675 120.615 119.914 0.043 0.000 2.295 146 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 146 V C 2.560 178.779 176.094 0.209 0.000 1.049 146 V CA 2.305 64.671 62.300 0.110 0.000 1.024 146 V CB -0.439 31.444 31.823 0.101 0.000 0.648 146 V HN 0.542 nan 8.190 nan 0.000 0.447 147 E N -0.034 120.283 120.200 0.195 0.000 2.106 147 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 147 E C 2.363 179.061 176.600 0.163 0.000 0.984 147 E CA 1.337 57.831 56.400 0.157 0.000 0.806 147 E CB -0.057 29.639 29.700 -0.006 0.000 0.750 147 E HN 0.569 nan 8.360 nan 0.000 0.458 148 S N -0.152 115.675 115.700 0.212 0.000 2.368 148 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 148 S C 1.983 176.749 174.600 0.276 0.000 1.030 148 S CA 1.557 59.916 58.200 0.267 0.000 0.999 148 S CB -0.335 63.090 63.200 0.375 0.000 0.844 148 S HN 0.364 nan 8.310 nan 0.000 0.459 149 T N 2.328 117.050 114.554 0.279 0.000 2.746 149 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 149 T C 2.129 177.057 174.700 0.379 0.000 1.039 149 T CA 1.247 63.553 62.100 0.343 0.000 1.142 149 T CB -0.506 68.479 68.868 0.195 0.000 0.866 149 T HN 0.458 nan 8.240 nan 0.000 0.444 150 A N 1.827 124.831 122.820 0.307 0.000 1.877 150 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 150 A C 2.382 180.140 177.584 0.290 0.000 1.186 150 A CA 1.543 53.771 52.037 0.318 0.000 0.620 150 A CB -0.543 18.711 19.000 0.422 0.000 0.822 150 A HN 0.410 nan 8.150 nan 0.000 0.443 151 R N -0.229 120.405 120.500 0.224 0.000 2.083 151 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 151 R C 2.119 178.572 176.300 0.256 0.000 1.137 151 R CA 1.851 58.082 56.100 0.218 0.000 0.951 151 R CB -0.540 29.847 30.300 0.144 0.000 0.851 151 R HN 0.721 nan 8.270 nan 0.000 0.434 152 N N 0.218 119.033 118.700 0.192 0.000 2.058 152 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 152 N C 1.891 177.349 175.510 -0.087 0.000 1.037 152 N CA 0.995 54.063 53.050 0.030 0.000 0.848 152 N CB -0.183 38.300 38.487 -0.007 0.000 1.021 152 N HN 0.222 nan 8.380 nan 0.000 0.422 153 A N 0.638 123.489 122.820 0.052 0.000 1.908 153 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 153 A C 1.945 179.712 177.584 0.304 0.000 1.181 153 A CA 1.397 53.542 52.037 0.180 0.000 0.627 153 A CB -1.088 18.137 19.000 0.376 0.000 0.818 153 A HN 0.642 nan 8.150 nan 0.000 0.445 154 W N 0.941 122.307 121.300 0.110 0.000 2.379 154 W HA -0.128 4.532 4.660 0.000 0.000 0.307 154 W C 1.976 178.506 176.519 0.017 0.000 1.200 154 W CA 1.822 59.217 57.345 0.083 0.000 1.297 154 W CB -0.189 29.319 29.460 0.081 0.000 1.140 154 W HN 0.471 nan 8.180 nan 0.000 0.507 155 E N 0.219 120.389 120.200 -0.049 0.000 2.153 155 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 155 E C 2.096 178.524 176.600 -0.287 0.000 0.988 155 E CA 1.457 57.677 56.400 -0.300 0.000 0.811 155 E CB -0.614 29.024 29.700 -0.104 0.000 0.746 155 E HN 0.369 nan 8.360 nan 0.000 0.466 156 L N -0.360 120.739 121.223 -0.207 0.000 2.465 156 L HA 0.002 4.342 4.340 -0.000 0.000 0.224 156 L C 1.515 178.133 176.870 -0.421 0.000 1.145 156 L CA 0.661 55.349 54.840 -0.253 0.000 0.834 156 L CB -0.131 41.833 42.059 -0.158 0.000 0.944 156 L HN 0.338 nan 8.230 nan 0.000 0.451 157 G N -1.043 107.535 108.800 -0.370 0.000 2.159 157 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 157 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 157 G C 0.070 174.774 174.900 -0.327 0.000 0.986 157 G CA -0.633 44.237 45.100 -0.384 0.000 0.651 157 G HN 0.116 nan 8.290 nan 0.000 0.523 158 F N 2.013 121.956 119.950 -0.011 0.000 2.443 158 F HA 0.391 4.918 4.527 -0.000 0.000 0.353 158 F C 1.028 176.895 175.800 0.111 0.000 1.101 158 F CA -0.929 57.107 58.000 0.061 0.000 1.226 158 F CB 0.495 39.553 39.000 0.097 0.000 1.140 158 F HN -0.044 nan 8.300 nan 0.000 0.557 159 N N 2.969 121.839 118.700 0.283 0.000 2.492 159 N HA 0.178 4.918 4.740 -0.000 0.000 0.262 159 N C -0.905 174.759 175.510 0.258 0.000 1.202 159 N CA -0.232 52.962 53.050 0.240 0.000 0.926 159 N CB 1.088 39.681 38.487 0.177 0.000 1.078 159 N HN 0.365 nan 8.380 nan 0.000 0.454 160 L N 2.571 123.938 121.223 0.240 0.000 2.346 160 L HA 0.508 4.848 4.340 -0.000 0.000 0.276 160 L C -0.968 175.980 176.870 0.130 0.000 1.006 160 L CA -0.775 54.185 54.840 0.199 0.000 0.817 160 L CB 1.930 44.130 42.059 0.235 0.000 1.272 160 L HN 0.216 nan 8.230 nan 0.000 0.421 161 V N 5.589 125.559 119.914 0.093 0.000 2.531 161 V HA 0.516 4.635 4.120 -0.000 0.000 0.301 161 V C -0.434 175.651 176.094 -0.014 0.000 1.034 161 V CA -0.670 61.657 62.300 0.046 0.000 0.865 161 V CB 1.873 33.735 31.823 0.066 0.000 0.995 161 V HN 0.460 nan 8.190 nan 0.000 0.424 162 I N 3.615 124.131 120.570 -0.090 0.000 2.321 162 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 162 I C 0.703 176.737 176.117 -0.138 0.000 0.998 162 I CA -0.495 60.682 61.300 -0.206 0.000 1.227 162 I CB 1.492 39.194 38.000 -0.497 0.000 1.368 162 I HN 0.720 nan 8.210 nan 0.000 0.466 163 A N 6.032 128.789 122.820 -0.105 0.000 2.666 163 A HA 0.141 4.461 4.320 -0.000 0.000 0.312 163 A C 1.439 178.981 177.584 -0.070 0.000 1.471 163 A CA -0.302 51.695 52.037 -0.067 0.000 1.134 163 A CB -0.224 18.749 19.000 -0.046 0.000 1.129 163 A HN 0.779 nan 8.150 nan 0.000 0.539 164 E N 2.308 122.474 120.200 -0.057 0.000 2.097 164 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 164 E C 0.687 177.331 176.600 0.072 0.000 1.000 164 E CA 1.877 58.288 56.400 0.018 0.000 0.804 164 E CB 0.061 29.785 29.700 0.040 0.000 0.740 164 E HN 0.857 nan 8.360 nan 0.000 0.454 165 D N -0.875 119.459 120.400 -0.111 0.000 2.328 165 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 165 D C 0.605 176.672 176.300 -0.389 0.000 1.066 165 D CA 0.538 54.252 54.000 -0.477 0.000 0.861 165 D CB 0.202 40.750 40.800 -0.420 0.000 0.912 165 D HN 0.130 nan 8.370 nan 0.000 0.521 166 A N -0.164 122.563 122.820 -0.155 0.000 2.637 166 A HA 0.442 4.762 4.320 -0.000 0.000 0.293 166 A C -0.053 177.521 177.584 -0.018 0.000 1.216 166 A CA -0.571 51.412 52.037 -0.090 0.000 0.956 166 A CB -0.285 18.672 19.000 -0.073 0.000 1.174 166 A HN 0.296 nan 8.150 nan 0.000 0.525 167 C N -1.202 118.138 119.300 0.066 0.000 2.707 167 C HA 0.914 5.374 4.460 -0.000 0.000 0.313 167 C C 0.356 175.461 174.990 0.192 0.000 1.209 167 C CA -0.416 58.688 59.018 0.145 0.000 1.635 167 C CB 1.669 29.526 27.740 0.195 0.000 2.206 167 C HN 0.485 nan 8.230 nan 0.000 0.485 168 S N 0.043 115.820 115.700 0.128 0.000 2.570 168 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 168 S C -0.885 173.757 174.600 0.070 0.000 1.149 168 S CA 0.225 58.441 58.200 0.027 0.000 0.837 168 S CB 1.556 64.752 63.200 -0.006 0.000 1.124 168 S HN 1.283 nan 8.310 nan 0.000 0.465 169 A N 1.321 124.162 122.820 0.035 0.000 2.486 169 A HA 0.920 5.240 4.320 -0.000 0.000 0.277 169 A C 1.007 178.611 177.584 0.032 0.000 1.282 169 A CA 0.065 52.134 52.037 0.054 0.000 0.784 169 A CB 0.033 19.094 19.000 0.102 0.000 1.350 169 A HN 1.475 nan 8.150 nan 0.000 0.454 170 A N -0.440 122.404 122.820 0.039 0.000 1.972 170 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 170 A C 1.174 178.773 177.584 0.024 0.000 1.169 170 A CA 2.161 54.228 52.037 0.051 0.000 0.635 170 A CB -0.721 18.313 19.000 0.058 0.000 0.810 170 A HN 2.079 nan 8.150 nan 0.000 0.446 171 S N -4.328 111.382 115.700 0.016 0.000 2.579 171 S HA 0.655 5.125 4.470 -0.000 0.000 0.272 171 S C 0.644 175.240 174.600 -0.006 0.000 1.141 171 S CA -0.032 58.167 58.200 -0.002 0.000 0.843 171 S CB 1.316 64.522 63.200 0.009 0.000 1.122 171 S HN 1.013 nan 8.310 nan 0.000 0.468 172 A N 1.059 123.855 122.820 -0.040 0.000 1.940 172 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 172 A C 1.796 179.401 177.584 0.035 0.000 1.176 172 A CA 2.109 54.119 52.037 -0.045 0.000 0.631 172 A CB -1.187 17.767 19.000 -0.077 0.000 0.814 172 A HN 0.884 nan 8.150 nan 0.000 0.446 173 E N -0.062 120.153 120.200 0.026 0.000 2.077 173 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 173 E C 2.232 178.864 176.600 0.053 0.000 0.989 173 E CA 1.617 58.039 56.400 0.035 0.000 0.800 173 E CB -0.302 29.413 29.700 0.025 0.000 0.746 173 E HN 0.761 nan 8.360 nan 0.000 0.452 174 Q N -0.660 119.174 119.800 0.057 0.000 2.079 174 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 174 Q C 2.205 178.261 176.000 0.094 0.000 0.974 174 Q CA 1.247 57.086 55.803 0.060 0.000 0.840 174 Q CB -0.217 28.548 28.738 0.044 0.000 0.898 174 Q HN 0.480 nan 8.270 nan 0.000 0.430 175 H N 0.994 120.068 119.070 0.006 0.000 2.290 175 H HA -0.117 4.438 4.556 -0.000 0.000 0.298 175 H C 1.479 176.827 175.328 0.033 0.000 1.087 175 H CA 1.597 57.661 56.048 0.027 0.000 1.291 175 H CB 0.315 30.077 29.762 -0.000 0.000 1.369 175 H HN 0.221 nan 8.280 nan 0.000 0.492 176 N N 0.972 119.744 118.700 0.121 0.000 2.166 176 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 176 N C 1.883 177.354 175.510 -0.064 0.000 1.019 176 N CA 1.165 54.225 53.050 0.016 0.000 0.856 176 N CB -0.717 37.797 38.487 0.044 0.000 0.993 176 N HN 0.494 nan 8.380 nan 0.000 0.426 177 N N 0.527 119.214 118.700 -0.021 0.000 2.104 177 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 177 N C 1.505 176.994 175.510 -0.035 0.000 1.024 177 N CA 1.459 54.502 53.050 -0.011 0.000 0.853 177 N CB -0.047 38.482 38.487 0.070 0.000 1.008 177 N HN -0.010 nan 8.380 nan 0.000 0.424 178 S N -0.130 115.546 115.700 -0.041 0.000 2.371 178 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 178 S C 1.800 176.398 174.600 -0.004 0.000 1.029 178 S CA 0.520 58.665 58.200 -0.092 0.000 0.978 178 S CB -0.169 62.967 63.200 -0.107 0.000 0.833 178 S HN 0.317 nan 8.310 nan 0.000 0.466 179 I N 2.526 123.110 120.570 0.023 0.000 2.286 179 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 179 I C 1.588 177.686 176.117 -0.033 0.000 1.115 179 I CA 1.414 62.737 61.300 0.038 0.000 1.392 179 I CB -1.336 36.561 38.000 -0.171 0.000 1.065 179 I HN 0.378 nan 8.210 nan 0.000 0.418 180 N N -0.956 117.649 118.700 -0.159 0.000 2.395 180 N HA -0.065 4.675 4.740 -0.000 0.000 0.175 180 N C 1.421 176.760 175.510 -0.284 0.000 1.029 180 N CA 0.522 53.399 53.050 -0.290 0.000 0.897 180 N CB 0.140 38.309 38.487 -0.531 0.000 0.991 180 N HN 0.491 nan 8.380 nan 0.000 0.441 181 H N -1.345 117.704 119.070 -0.036 0.000 3.017 181 H HA 0.258 4.814 4.556 -0.000 0.000 0.255 181 H C 1.135 176.401 175.328 -0.103 0.000 0.990 181 H CA -0.191 55.822 56.048 -0.059 0.000 1.205 181 H CB 0.976 30.706 29.762 -0.053 0.000 1.460 181 H HN 0.049 nan 8.280 nan 0.000 0.478 182 I N -0.349 120.189 120.570 -0.054 0.000 3.196 182 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 182 I C 1.493 177.478 176.117 -0.220 0.000 1.105 182 I CA 0.767 61.945 61.300 -0.204 0.000 1.482 182 I CB -1.033 36.742 38.000 -0.375 0.000 1.400 182 I HN 0.167 nan 8.210 nan 0.000 0.464 183 Y N 1.783 122.025 120.300 -0.098 0.000 2.207 183 Y HA -0.121 4.429 4.550 0.000 0.000 0.287 183 Y C -0.349 175.482 175.900 -0.115 0.000 1.156 183 Y CA 1.637 59.671 58.100 -0.110 0.000 1.182 183 Y CB -2.410 35.995 38.460 -0.091 0.000 0.979 183 Y HN 0.230 nan 8.280 nan 0.000 0.521 184 P HA -0.132 nan 4.420 nan 0.000 0.221 184 P C 1.062 178.336 177.300 -0.042 0.000 1.145 184 P CA 1.708 64.813 63.100 0.010 0.000 0.795 184 P CB 0.002 31.707 31.700 0.008 0.000 0.775 185 R N -0.520 119.914 120.500 -0.111 0.000 2.240 185 R HA 0.158 4.498 4.340 -0.000 0.000 0.203 185 R C 1.845 177.910 176.300 -0.391 0.000 1.011 185 R CA 0.871 56.855 56.100 -0.192 0.000 1.007 185 R CB -0.291 29.882 30.300 -0.212 0.000 0.911 185 R HN 0.355 nan 8.270 nan 0.000 0.468 186 I N -4.885 115.423 120.570 -0.438 0.000 4.240 186 I HA 0.477 4.647 4.170 -0.000 0.000 0.331 186 I C 0.132 176.135 176.117 -0.189 0.000 1.381 186 I CA -0.481 60.366 61.300 -0.756 0.000 1.136 186 I CB 0.974 38.390 38.000 -0.973 0.000 1.137 186 I HN -0.145 nan 8.210 nan 0.000 0.411 187 A N 1.084 123.885 122.820 -0.031 0.000 2.599 187 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 187 A C -1.147 176.468 177.584 0.051 0.000 1.101 187 A CA -0.853 51.224 52.037 0.067 0.000 0.674 187 A CB 1.215 20.274 19.000 0.099 0.000 1.277 187 A HN 0.214 nan 8.150 nan 0.000 0.419 188 R N 0.243 120.775 120.500 0.053 0.000 2.229 188 R HA 0.536 4.876 4.340 -0.000 0.000 0.328 188 R C -1.164 175.139 176.300 0.005 0.000 1.009 188 R CA -0.474 55.646 56.100 0.033 0.000 0.864 188 R CB 1.589 31.915 30.300 0.042 0.000 1.085 188 R HN 0.399 nan 8.270 nan 0.000 0.453 189 V N 5.145 125.055 119.914 -0.007 0.000 2.383 189 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 189 V C 0.221 176.302 176.094 -0.022 0.000 1.036 189 V CA -0.436 61.841 62.300 -0.039 0.000 0.889 189 V CB 0.956 32.756 31.823 -0.038 0.000 0.985 189 V HN 0.641 nan 8.190 nan 0.000 0.459 190 R N 2.288 122.772 120.500 -0.028 0.000 2.774 190 R HA 0.534 4.874 4.340 -0.000 0.000 0.272 190 R C -0.286 176.004 176.300 -0.018 0.000 1.000 190 R CA -0.648 55.444 56.100 -0.012 0.000 0.906 190 R CB 2.187 32.488 30.300 0.001 0.000 1.227 190 R HN 0.777 nan 8.270 nan 0.000 0.468 191 S N -0.694 114.999 115.700 -0.012 0.000 2.603 191 S HA 0.130 4.600 4.470 -0.000 0.000 0.268 191 S C 1.405 175.994 174.600 -0.018 0.000 1.317 191 S CA -0.722 57.465 58.200 -0.021 0.000 1.012 191 S CB 1.003 64.193 63.200 -0.018 0.000 0.926 191 S HN 0.284 nan 8.310 nan 0.000 0.539 192 V N 1.935 121.830 119.914 -0.031 0.000 2.324 192 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 192 V C 2.588 178.679 176.094 -0.005 0.000 1.060 192 V CA 2.475 64.765 62.300 -0.016 0.000 1.042 192 V CB -1.346 30.457 31.823 -0.033 0.000 0.650 192 V HN 0.891 nan 8.190 nan 0.000 0.450 193 E N 0.101 120.293 120.200 -0.013 0.000 2.051 193 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 193 E C 2.203 178.801 176.600 -0.004 0.000 0.991 193 E CA 1.495 57.890 56.400 -0.008 0.000 0.799 193 E CB -0.286 29.407 29.700 -0.011 0.000 0.748 193 E HN 0.676 nan 8.360 nan 0.000 0.449 194 E N 0.005 120.204 120.200 -0.002 0.000 2.110 194 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 194 E C 2.026 178.630 176.600 0.006 0.000 0.988 194 E CA 0.827 57.228 56.400 0.001 0.000 0.804 194 E CB -0.101 29.601 29.700 0.003 0.000 0.745 194 E HN 0.281 nan 8.360 nan 0.000 0.458 195 I N 0.713 121.291 120.570 0.014 0.000 2.233 195 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 195 I C 2.231 178.356 176.117 0.013 0.000 1.093 195 I CA 0.811 62.129 61.300 0.030 0.000 1.380 195 I CB -0.142 37.896 38.000 0.064 0.000 1.067 195 I HN 0.094 nan 8.210 nan 0.000 0.413 196 L N 0.651 121.882 121.223 0.012 0.000 2.079 196 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 196 L C 2.144 178.999 176.870 -0.025 0.000 1.081 196 L CA 1.254 56.090 54.840 -0.007 0.000 0.752 196 L CB -0.737 41.322 42.059 0.000 0.000 0.896 196 L HN 0.352 nan 8.230 nan 0.000 0.433 197 N N -0.038 118.652 118.700 -0.016 0.000 2.396 197 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 197 N C 1.672 177.167 175.510 -0.024 0.000 1.028 197 N CA 1.275 54.314 53.050 -0.019 0.000 0.893 197 N CB -0.036 38.445 38.487 -0.011 0.000 0.967 197 N HN 0.304 nan 8.380 nan 0.000 0.440 198 A N 0.098 122.904 122.820 -0.024 0.000 2.178 198 A HA 0.211 4.531 4.320 -0.000 0.000 0.211 198 A C 1.157 178.711 177.584 -0.051 0.000 1.157 198 A CA 0.016 52.038 52.037 -0.025 0.000 0.780 198 A CB 0.055 19.050 19.000 -0.008 0.000 0.828 198 A HN 0.087 nan 8.150 nan 0.000 0.476 199 L N 0.000 121.172 121.223 -0.085 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.750 54.840 -0.151 0.000 0.813 199 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502