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 1n2x_1_B DATA FIRST_RESID 8 DATA SEQUENCE HIPVXVREVI EFLKPEDEKI ILDCTVGEGG HSRAILEHCP GCRIIGIDVD DATA SEQUENCE SEVLRIAEEK LKEFSDRVSL FKVSYREADF LLKTLGIEKV DGILXDLGVS DATA SEQUENCE TYQLKGENRG FTFEREEPLD XRXDLESEVT AQKVLNELPE EELARIIFEY DATA SEQUENCE GEEKRFARRI ARKIVENRPL NTTLDLVKAV REALPSYEIR RRKRHFATKT DATA SEQUENCE FQAIRIYVNR ELENLKEFLK KAEDLLNPGG RIVVISFHSL EDRIVKETFR DATA SEQUENCE NSKKLRILTE KPVRPSXXXX XXXPRARSGR LRAAE 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.317 175.328 -0.018 0.000 0.993 8 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 8 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 9 I N 4.419 124.611 120.570 -0.630 0.000 2.569 9 I HA 0.339 4.511 4.170 0.003 0.000 0.290 9 I C -2.303 173.562 176.117 -0.419 0.000 1.088 9 I CA -2.039 59.039 61.300 -0.370 0.000 1.047 9 I CB 2.332 40.222 38.000 -0.183 0.000 1.237 9 I HN 0.446 nan 8.210 nan 0.000 0.421 10 P HA 0.087 nan 4.420 nan 0.000 0.266 10 P C -0.401 176.978 177.300 0.131 0.000 1.195 10 P CA -0.107 63.070 63.100 0.128 0.000 0.768 10 P CB 0.606 32.471 31.700 0.275 0.000 0.838 14 R N 0.661 121.155 120.500 -0.012 0.000 2.236 14 R HA 0.377 4.719 4.340 0.003 0.000 0.208 14 R C 1.518 177.815 176.300 -0.006 0.000 1.036 14 R CA 2.373 58.470 56.100 -0.006 0.000 1.001 14 R CB -1.086 29.216 30.300 0.003 0.000 0.896 14 R HN 1.013 nan 8.270 nan 0.000 0.464 15 E N -0.600 119.615 120.200 0.024 0.000 2.413 15 E HA 0.280 4.632 4.350 0.003 0.000 0.203 15 E C 2.012 178.722 176.600 0.184 0.000 0.957 15 E CA 0.696 57.148 56.400 0.087 0.000 0.950 15 E CB -0.305 29.502 29.700 0.179 0.000 0.957 15 E HN 0.297 nan 8.360 nan 0.000 0.497 16 V N 1.520 121.473 119.914 0.066 0.000 2.332 16 V HA -0.225 3.896 4.120 0.003 0.000 0.248 16 V C 2.599 178.703 176.094 0.016 0.000 1.055 16 V CA 2.364 64.678 62.300 0.024 0.000 1.038 16 V CB -0.438 31.291 31.823 -0.156 0.000 0.651 16 V HN 0.740 nan 8.190 nan 0.000 0.450 17 I N -1.248 119.281 120.570 -0.070 0.000 2.353 17 I HA -0.093 4.079 4.170 0.003 0.000 0.248 17 I C 2.335 178.388 176.117 -0.107 0.000 1.119 17 I CA 2.022 63.229 61.300 -0.155 0.000 1.417 17 I CB -0.923 36.925 38.000 -0.253 0.000 1.078 17 I HN 0.359 nan 8.210 nan 0.000 0.421 18 E N 1.328 121.462 120.200 -0.111 0.000 2.333 18 E HA -0.199 4.153 4.350 0.003 0.000 0.200 18 E C 1.296 177.644 176.600 -0.419 0.000 1.010 18 E CA 1.859 58.105 56.400 -0.257 0.000 0.841 18 E CB -0.232 29.272 29.700 -0.326 0.000 0.757 18 E HN 0.685 nan 8.360 nan 0.000 0.508 19 F N -1.268 118.633 119.950 -0.082 0.000 2.515 19 F HA 0.240 4.768 4.527 0.002 0.000 0.267 19 F C 1.945 177.693 175.800 -0.088 0.000 0.923 19 F CA 0.031 57.982 58.000 -0.082 0.000 1.107 19 F CB -0.696 38.253 39.000 -0.085 0.000 1.175 19 F HN -0.133 nan 8.300 nan 0.000 0.742 20 L N 0.386 121.688 121.223 0.131 0.000 2.021 20 L HA -0.273 4.069 4.340 0.003 0.000 0.215 20 L C 0.324 177.184 176.870 -0.016 0.000 1.074 20 L CA 1.567 56.421 54.840 0.024 0.000 0.760 20 L CB -0.946 41.102 42.059 -0.018 0.000 0.889 20 L HN 0.223 nan 8.230 nan 0.000 0.433 21 K N -1.905 118.462 120.400 -0.055 0.000 4.326 21 K HA -0.183 4.139 4.320 0.003 0.000 0.299 21 K C -1.830 174.743 176.600 -0.044 0.000 1.005 21 K CA -0.013 56.238 56.287 -0.060 0.000 0.935 21 K CB -1.172 31.312 32.500 -0.027 0.000 1.551 21 K HN 0.175 nan 8.250 nan 0.000 0.438 22 P HA -0.317 nan 4.420 nan 0.000 0.217 22 P C 0.831 178.162 177.300 0.052 0.000 1.158 22 P CA 2.444 65.527 63.100 -0.028 0.000 0.887 22 P CB 0.021 31.680 31.700 -0.069 0.000 0.792 23 E N -1.704 118.560 120.200 0.107 0.000 4.479 23 E HA -0.191 4.160 4.350 0.003 0.000 0.204 23 E C 0.201 176.850 176.600 0.082 0.000 1.503 23 E CA 1.448 57.906 56.400 0.096 0.000 2.489 23 E CB -2.375 27.355 29.700 0.050 0.000 2.112 23 E HN 0.516 nan 8.360 nan 0.000 0.447 24 D N 0.420 120.852 120.400 0.053 0.000 2.217 24 D HA 0.767 5.408 4.640 0.003 0.000 0.243 24 D C 0.848 177.169 176.300 0.035 0.000 1.054 24 D CA 1.454 55.480 54.000 0.044 0.000 0.838 24 D CB 0.309 41.127 40.800 0.031 0.000 1.162 24 D HN 2.267 nan 8.370 nan 0.000 0.472 25 E N -1.112 119.111 120.200 0.038 0.000 4.220 25 E HA 0.461 4.813 4.350 0.003 0.000 0.160 25 E C 0.037 176.653 176.600 0.028 0.000 1.630 25 E CA 1.370 57.789 56.400 0.031 0.000 0.960 25 E CB -2.567 27.147 29.700 0.024 0.000 1.061 25 E HN 2.116 nan 8.360 nan 0.000 0.360 26 K N 0.464 120.883 120.400 0.032 0.000 2.579 26 K HA 0.919 5.240 4.320 0.003 0.000 0.284 26 K C -0.589 176.028 176.600 0.029 0.000 0.990 26 K CA -0.072 56.231 56.287 0.026 0.000 0.880 26 K CB 1.285 33.799 32.500 0.024 0.000 1.488 26 K HN 1.203 nan 8.250 nan 0.000 0.425 27 I N 2.040 122.625 120.570 0.025 0.000 2.378 27 I HA 0.524 4.696 4.170 0.003 0.000 0.291 27 I C -0.629 175.506 176.117 0.029 0.000 0.992 27 I CA -1.216 60.101 61.300 0.029 0.000 1.154 27 I CB 1.548 39.563 38.000 0.025 0.000 1.315 27 I HN 0.462 nan 8.210 nan 0.000 0.448 28 I N 7.002 127.593 120.570 0.035 0.000 2.441 28 I HA 0.438 4.610 4.170 0.003 0.000 0.295 28 I C -0.286 175.858 176.117 0.046 0.000 0.994 28 I CA -0.671 60.650 61.300 0.036 0.000 1.144 28 I CB 1.878 39.897 38.000 0.031 0.000 1.314 28 I HN 0.400 nan 8.210 nan 0.000 0.445 29 L N 5.050 126.304 121.223 0.051 0.000 2.316 29 L HA 0.362 4.704 4.340 0.003 0.000 0.280 29 L C -0.160 176.744 176.870 0.058 0.000 1.006 29 L CA -0.465 54.412 54.840 0.062 0.000 0.836 29 L CB 1.615 43.722 42.059 0.081 0.000 1.221 29 L HN 0.472 nan 8.230 nan 0.000 0.418 30 D N 2.495 122.930 120.400 0.058 0.000 2.479 30 D HA 0.134 4.775 4.640 0.003 0.000 0.218 30 D C 0.809 177.132 176.300 0.039 0.000 1.131 30 D CA -0.350 53.684 54.000 0.056 0.000 0.916 30 D CB 1.266 42.107 40.800 0.070 0.000 1.022 30 D HN 0.580 nan 8.370 nan 0.000 0.515 31 C N 1.722 121.018 119.300 -0.007 0.000 2.419 31 C HA -0.057 4.405 4.460 0.003 0.000 0.281 31 C C 1.590 176.605 174.990 0.041 0.000 1.336 31 C CA 0.828 59.823 59.018 -0.039 0.000 1.770 31 C CB -1.019 26.527 27.740 -0.324 0.000 1.929 31 C HN 0.720 nan 8.230 nan 0.000 0.509 32 T N -2.779 111.788 114.554 0.020 0.000 3.504 32 T HA 0.384 4.736 4.350 0.003 0.000 0.286 32 T C 0.675 175.376 174.700 0.001 0.000 1.530 32 T CA -0.241 61.877 62.100 0.030 0.000 1.652 32 T CB 0.201 69.084 68.868 0.025 0.000 0.895 32 T HN 0.051 nan 8.240 nan 0.000 0.674 33 V N 1.868 121.789 119.914 0.010 0.000 2.252 33 V HA 0.014 4.136 4.120 0.003 0.000 0.249 33 V C 2.575 178.639 176.094 -0.050 0.000 1.056 33 V CA 2.419 64.717 62.300 -0.004 0.000 1.022 33 V CB -1.650 30.184 31.823 0.017 0.000 0.641 33 V HN 1.204 nan 8.190 nan 0.000 0.445 34 G N -0.184 108.583 108.800 -0.056 0.000 2.574 34 G HA2 -0.367 3.595 3.960 0.003 0.000 0.301 34 G HA3 -0.367 3.595 3.960 0.003 0.000 0.301 34 G C 0.689 175.531 174.900 -0.096 0.000 1.166 34 G CA 0.545 45.583 45.100 -0.104 0.000 0.971 34 G HN 0.451 nan 8.290 nan 0.000 0.542 35 E N 2.093 122.221 120.200 -0.120 0.000 2.478 35 E HA 0.325 4.677 4.350 0.003 0.000 0.194 35 E C 1.723 178.304 176.600 -0.032 0.000 1.045 35 E CA 0.785 57.138 56.400 -0.079 0.000 0.868 35 E CB 0.161 29.823 29.700 -0.063 0.000 0.885 35 E HN 1.946 nan 8.360 nan 0.000 0.505 36 G N 1.019 109.804 108.800 -0.026 0.000 2.132 36 G HA2 -0.266 3.696 3.960 0.003 0.000 0.228 36 G HA3 -0.266 3.696 3.960 0.003 0.000 0.228 36 G C 0.877 175.788 174.900 0.018 0.000 1.000 36 G CA 0.080 45.178 45.100 -0.002 0.000 0.693 36 G HN 0.447 nan 8.290 nan 0.000 0.515 37 G N -0.780 108.033 108.800 0.022 0.000 2.422 37 G HA2 -0.053 3.909 3.960 0.003 0.000 0.218 37 G HA3 -0.053 3.909 3.960 0.003 0.000 0.218 37 G C 1.134 176.118 174.900 0.140 0.000 1.140 37 G CA 1.538 46.672 45.100 0.057 0.000 0.775 37 G HN 0.706 nan 8.290 nan 0.000 0.545 38 H N -0.129 118.959 119.070 0.031 0.000 2.384 38 H HA 0.058 4.616 4.556 0.003 0.000 0.300 38 H C 2.823 178.145 175.328 -0.010 0.000 1.057 38 H CA 0.659 56.713 56.048 0.010 0.000 1.370 38 H CB 0.332 30.107 29.762 0.022 0.000 1.417 38 H HN 0.316 nan 8.280 nan 0.000 0.527 39 S N 0.592 116.366 115.700 0.124 0.000 2.442 39 S HA -0.123 4.349 4.470 0.003 0.000 0.236 39 S C 2.000 176.594 174.600 -0.010 0.000 1.007 39 S CA 0.775 59.006 58.200 0.051 0.000 0.965 39 S CB -0.060 63.169 63.200 0.048 0.000 0.773 39 S HN 0.236 nan 8.310 nan 0.000 0.504 40 R N 1.767 122.263 120.500 -0.007 0.000 2.236 40 R HA 0.245 4.587 4.340 0.003 0.000 0.208 40 R C 1.705 177.949 176.300 -0.095 0.000 1.036 40 R CA 1.084 57.142 56.100 -0.071 0.000 1.001 40 R CB -0.581 29.701 30.300 -0.030 0.000 0.896 40 R HN 0.308 nan 8.270 nan 0.000 0.464 41 A N -0.418 122.381 122.820 -0.035 0.000 2.014 41 A HA 0.221 4.543 4.320 0.003 0.000 0.210 41 A C 1.986 179.549 177.584 -0.035 0.000 1.188 41 A CA 0.324 52.342 52.037 -0.032 0.000 0.731 41 A CB -0.098 18.897 19.000 -0.008 0.000 0.858 41 A HN 0.245 nan 8.150 nan 0.000 0.464 42 I N 0.057 120.602 120.570 -0.040 0.000 2.202 42 I HA -0.220 3.952 4.170 0.003 0.000 0.242 42 I C 2.266 178.372 176.117 -0.019 0.000 1.091 42 I CA 1.084 62.361 61.300 -0.038 0.000 1.368 42 I CB -0.388 37.598 38.000 -0.023 0.000 1.058 42 I HN 0.242 nan 8.210 nan 0.000 0.410 43 L N 0.297 121.468 121.223 -0.087 0.000 2.083 43 L HA -0.166 4.176 4.340 0.003 0.000 0.209 43 L C 1.190 177.923 176.870 -0.229 0.000 1.083 43 L CA 1.103 55.852 54.840 -0.151 0.000 0.752 43 L CB -0.478 41.396 42.059 -0.308 0.000 0.899 43 L HN 0.154 nan 8.230 nan 0.000 0.433 44 E N -0.806 119.226 120.200 -0.280 0.000 2.545 44 E HA -0.030 4.321 4.350 0.003 0.000 0.271 44 E C 0.626 177.232 176.600 0.010 0.000 1.508 44 E CA 0.185 56.469 56.400 -0.193 0.000 1.774 44 E CB -0.247 29.328 29.700 -0.209 0.000 1.460 44 E HN 0.277 nan 8.360 nan 0.000 0.449 45 H N -1.809 117.225 119.070 -0.061 0.000 3.090 45 H HA 0.083 4.640 4.556 0.001 0.000 0.206 45 H C -0.590 174.737 175.328 -0.002 0.000 0.936 45 H CA 0.421 56.454 56.048 -0.026 0.000 0.937 45 H CB 0.177 29.919 29.762 -0.032 0.000 1.091 45 H HN 0.312 nan 8.280 nan 0.000 0.605 46 C N 2.335 121.745 119.300 0.182 0.000 2.396 46 C HA 0.617 5.079 4.460 0.003 0.000 0.321 46 C C -1.794 173.265 174.990 0.114 0.000 1.233 46 C CA -1.616 57.488 59.018 0.143 0.000 1.440 46 C CB 2.211 30.040 27.740 0.149 0.000 2.110 46 C HN 0.084 nan 8.230 nan 0.000 0.473 47 P HA 0.159 nan 4.420 nan 0.000 0.221 47 P C 1.465 178.827 177.300 0.103 0.000 1.155 47 P CA 1.724 64.891 63.100 0.113 0.000 0.812 47 P CB 0.244 31.988 31.700 0.074 0.000 0.801 48 G N -0.337 108.511 108.800 0.080 0.000 2.570 48 G HA2 -0.075 3.887 3.960 0.003 0.000 0.209 48 G HA3 -0.075 3.887 3.960 0.003 0.000 0.209 48 G C 0.196 175.137 174.900 0.069 0.000 1.168 48 G CA 0.282 45.422 45.100 0.067 0.000 0.831 48 G HN 0.439 nan 8.290 nan 0.000 0.564 49 C N 2.303 121.642 119.300 0.066 0.000 2.298 49 C HA 0.410 4.871 4.460 0.003 0.000 0.395 49 C C 1.045 176.075 174.990 0.066 0.000 1.526 49 C CA -1.182 57.871 59.018 0.059 0.000 1.458 49 C CB -1.183 26.590 27.740 0.055 0.000 2.506 49 C HN 0.472 nan 8.230 nan 0.000 0.604 50 R N 3.158 123.693 120.500 0.060 0.000 2.541 50 R HA 0.787 5.128 4.340 0.003 0.000 0.263 50 R C -0.551 175.786 176.300 0.061 0.000 1.112 50 R CA -0.692 55.448 56.100 0.067 0.000 1.170 50 R CB 0.585 30.921 30.300 0.061 0.000 1.167 50 R HN 0.898 nan 8.270 nan 0.000 0.582 51 I N 2.789 123.400 120.570 0.069 0.000 2.548 51 I HA 0.269 4.440 4.170 0.003 0.000 0.287 51 I C -0.830 175.333 176.117 0.076 0.000 1.103 51 I CA -0.751 60.589 61.300 0.066 0.000 1.049 51 I CB 2.133 40.172 38.000 0.065 0.000 1.232 51 I HN 0.390 nan 8.210 nan 0.000 0.429 52 I N 5.254 125.866 120.570 0.070 0.000 2.328 52 I HA 0.460 4.632 4.170 0.003 0.000 0.287 52 I C 0.544 176.711 176.117 0.085 0.000 1.012 52 I CA -0.186 61.161 61.300 0.078 0.000 1.195 52 I CB 1.003 39.030 38.000 0.044 0.000 1.350 52 I HN 0.602 nan 8.210 nan 0.000 0.464 53 G N 7.337 116.203 108.800 0.110 0.000 2.452 53 G HA2 0.832 4.793 3.960 0.003 0.000 0.324 53 G HA3 0.832 4.793 3.960 0.003 0.000 0.324 53 G C -0.630 174.346 174.900 0.127 0.000 1.214 53 G CA -0.483 44.677 45.100 0.100 0.000 0.947 53 G HN 0.603 nan 8.290 nan 0.000 0.478 54 I N -1.460 119.171 120.570 0.102 0.000 3.174 54 I HA 0.867 5.039 4.170 0.003 0.000 0.313 54 I C -1.664 174.495 176.117 0.069 0.000 1.155 54 I CA -1.099 60.268 61.300 0.112 0.000 0.977 54 I CB 2.991 41.061 38.000 0.117 0.000 1.248 54 I HN 0.422 nan 8.210 nan 0.000 0.453 55 D N 0.746 121.177 120.400 0.053 0.000 2.728 55 D HA 0.206 4.848 4.640 0.003 0.000 0.249 55 D C -0.164 176.136 176.300 0.000 0.000 1.225 55 D CA -0.298 53.712 54.000 0.018 0.000 0.748 55 D CB 2.708 43.514 40.800 0.009 0.000 1.326 55 D HN 0.551 nan 8.370 nan 0.000 0.426 56 V N -1.066 118.833 119.914 -0.025 0.000 3.590 56 V HA 0.292 4.414 4.120 0.003 0.000 0.265 56 V C 0.462 176.550 176.094 -0.011 0.000 1.239 56 V CA 0.478 62.759 62.300 -0.031 0.000 1.117 56 V CB 0.089 31.874 31.823 -0.063 0.000 0.818 56 V HN 0.361 nan 8.190 nan 0.000 0.451 57 D N 1.361 121.761 120.400 -0.001 0.000 2.396 57 D HA 0.296 4.937 4.640 0.003 0.000 0.225 57 D C 1.491 177.801 176.300 0.017 0.000 1.121 57 D CA 0.646 54.658 54.000 0.019 0.000 0.853 57 D CB 1.658 42.478 40.800 0.034 0.000 1.043 57 D HN 0.371 nan 8.370 nan 0.000 0.500 58 S N 2.938 118.646 115.700 0.014 0.000 2.419 58 S HA -0.182 4.289 4.470 0.003 0.000 0.233 58 S C 1.438 176.045 174.600 0.011 0.000 1.016 58 S CA 0.695 58.898 58.200 0.004 0.000 0.974 58 S CB -0.224 62.974 63.200 -0.003 0.000 0.786 58 S HN 0.600 nan 8.310 nan 0.000 0.492 59 E N 1.085 121.313 120.200 0.047 0.000 2.106 59 E HA -0.090 4.262 4.350 0.003 0.000 0.192 59 E C 2.342 178.957 176.600 0.024 0.000 0.984 59 E CA 1.510 57.956 56.400 0.077 0.000 0.806 59 E CB -0.400 29.423 29.700 0.205 0.000 0.750 59 E HN 0.691 nan 8.360 nan 0.000 0.458 60 V N -1.003 118.935 119.914 0.040 0.000 2.719 60 V HA -0.104 4.017 4.120 0.003 0.000 0.252 60 V C 2.167 178.224 176.094 -0.061 0.000 1.065 60 V CA 0.859 63.141 62.300 -0.029 0.000 1.086 60 V CB -0.614 31.210 31.823 0.002 0.000 0.700 60 V HN 0.124 nan 8.190 nan 0.000 0.467 61 L N -0.010 121.192 121.223 -0.035 0.000 2.017 61 L HA -0.115 4.227 4.340 0.003 0.000 0.208 61 L C 3.112 179.952 176.870 -0.050 0.000 1.073 61 L CA 2.105 56.924 54.840 -0.035 0.000 0.745 61 L CB -0.571 41.473 42.059 -0.025 0.000 0.894 61 L HN 0.204 nan 8.230 nan 0.000 0.432 62 R N -0.064 120.402 120.500 -0.058 0.000 2.139 62 R HA -0.165 4.177 4.340 0.003 0.000 0.243 62 R C 2.176 178.425 176.300 -0.084 0.000 1.145 62 R CA 1.317 57.378 56.100 -0.065 0.000 0.976 62 R CB -0.367 29.896 30.300 -0.063 0.000 0.866 62 R HN 0.405 nan 8.270 nan 0.000 0.449 63 I N -0.104 120.393 120.570 -0.121 0.000 2.439 63 I HA -0.147 4.024 4.170 0.003 0.000 0.251 63 I C 2.276 178.341 176.117 -0.086 0.000 1.139 63 I CA 0.823 62.035 61.300 -0.146 0.000 1.438 63 I CB -0.213 37.640 38.000 -0.246 0.000 1.085 63 I HN 0.152 nan 8.210 nan 0.000 0.427 64 A N -0.033 122.748 122.820 -0.065 0.000 2.167 64 A HA -0.140 4.182 4.320 0.003 0.000 0.214 64 A C 2.215 179.790 177.584 -0.015 0.000 1.151 64 A CA 0.942 52.959 52.037 -0.032 0.000 0.735 64 A CB -0.386 18.600 19.000 -0.023 0.000 0.802 64 A HN 0.464 nan 8.150 nan 0.000 0.467 65 E N -0.560 119.625 120.200 -0.026 0.000 2.250 65 E HA -0.111 4.241 4.350 0.003 0.000 0.192 65 E C 1.673 178.267 176.600 -0.010 0.000 0.986 65 E CA 0.806 57.197 56.400 -0.016 0.000 0.849 65 E CB 0.062 29.744 29.700 -0.030 0.000 0.797 65 E HN 0.513 nan 8.360 nan 0.000 0.482 66 E N 0.613 120.800 120.200 -0.022 0.000 2.318 66 E HA -0.000 4.352 4.350 0.003 0.000 0.193 66 E C 0.959 177.559 176.600 0.000 0.000 0.998 66 E CA 0.745 57.135 56.400 -0.016 0.000 0.859 66 E CB 0.323 30.002 29.700 -0.035 0.000 0.812 66 E HN 0.025 nan 8.360 nan 0.000 0.492 67 K N -0.475 119.927 120.400 0.002 0.000 2.373 67 K HA 0.181 4.503 4.320 0.003 0.000 0.202 67 K C -0.146 176.479 176.600 0.041 0.000 1.025 67 K CA -0.015 56.282 56.287 0.017 0.000 1.115 67 K CB 0.803 33.305 32.500 0.003 0.000 0.858 67 K HN 0.043 nan 8.250 nan 0.000 0.525 68 L N -0.527 120.727 121.223 0.051 0.000 3.298 68 L HA 0.120 4.462 4.340 0.003 0.000 0.296 68 L C 1.657 178.591 176.870 0.107 0.000 1.237 68 L CA 0.385 55.276 54.840 0.086 0.000 1.038 68 L CB 0.608 42.705 42.059 0.064 0.000 1.423 68 L HN -0.097 nan 8.230 nan 0.000 0.605 69 K N -0.144 120.304 120.400 0.080 0.000 2.365 69 K HA 0.003 4.325 4.320 0.003 0.000 0.199 69 K C 1.614 178.256 176.600 0.070 0.000 1.045 69 K CA 1.333 57.656 56.287 0.060 0.000 0.962 69 K CB -0.447 32.072 32.500 0.031 0.000 0.759 69 K HN 0.531 nan 8.250 nan 0.000 0.469 70 E N -1.164 119.113 120.200 0.129 0.000 2.112 70 E HA 0.042 4.394 4.350 0.003 0.000 0.190 70 E C 0.135 176.737 176.600 0.003 0.000 0.979 70 E CA 0.699 57.159 56.400 0.100 0.000 0.814 70 E CB 0.058 29.891 29.700 0.222 0.000 0.762 70 E HN 0.605 nan 8.360 nan 0.000 0.460 71 F N 0.671 120.631 119.950 0.017 0.000 2.923 71 F HA 0.242 4.772 4.527 0.005 0.000 0.314 71 F C 1.460 177.275 175.800 0.025 0.000 1.196 71 F CA -0.325 57.688 58.000 0.022 0.000 1.320 71 F CB 0.358 39.374 39.000 0.028 0.000 0.953 71 F HN -0.168 nan 8.300 nan 0.000 0.505 72 S N -0.174 115.596 115.700 0.116 0.000 2.392 72 S HA -0.283 4.188 4.470 0.003 0.000 0.225 72 S C 1.890 176.536 174.600 0.075 0.000 1.041 72 S CA 1.816 60.065 58.200 0.082 0.000 1.100 72 S CB -0.359 62.865 63.200 0.040 0.000 1.029 72 S HN 0.483 nan 8.310 nan 0.000 0.424 73 D N 0.914 121.340 120.400 0.044 0.000 2.417 73 D HA -0.088 4.554 4.640 0.003 0.000 0.225 73 D C 0.926 177.265 176.300 0.065 0.000 0.983 73 D CA 0.609 54.634 54.000 0.042 0.000 0.949 73 D CB 0.044 40.852 40.800 0.013 0.000 0.879 73 D HN 0.383 nan 8.370 nan 0.000 0.520 74 R N -0.616 119.943 120.500 0.099 0.000 2.600 74 R HA 0.238 4.579 4.340 0.003 0.000 0.392 74 R C -0.445 175.926 176.300 0.117 0.000 1.032 74 R CA -0.163 56.005 56.100 0.114 0.000 1.139 74 R CB 1.952 32.345 30.300 0.156 0.000 1.400 74 R HN -0.093 nan 8.270 nan 0.000 0.566 75 V N 0.752 120.733 119.914 0.112 0.000 2.966 75 V HA 0.372 4.494 4.120 0.003 0.000 0.288 75 V C -1.758 174.404 176.094 0.113 0.000 1.380 75 V CA -0.531 61.834 62.300 0.109 0.000 0.966 75 V CB 2.384 34.272 31.823 0.109 0.000 1.115 75 V HN 0.278 nan 8.190 nan 0.000 0.436 76 S N 7.003 122.785 115.700 0.136 0.000 2.561 76 S HA 0.814 5.286 4.470 0.003 0.000 0.303 76 S C -1.058 173.691 174.600 0.249 0.000 1.110 76 S CA -0.774 57.541 58.200 0.192 0.000 1.034 76 S CB 1.530 64.887 63.200 0.262 0.000 1.010 76 S HN 0.779 nan 8.310 nan 0.000 0.482 77 L N 3.101 124.437 121.223 0.188 0.000 2.309 77 L HA 0.691 5.033 4.340 0.003 0.000 0.282 77 L C -1.102 175.861 176.870 0.154 0.000 1.036 77 L CA -0.626 54.318 54.840 0.174 0.000 0.806 77 L CB 0.943 43.035 42.059 0.055 0.000 1.220 77 L HN 0.626 nan 8.230 nan 0.000 0.429 78 F N 0.987 120.948 119.950 0.018 0.000 2.599 78 F HA 0.359 4.887 4.527 0.002 0.000 0.311 78 F C 0.110 175.913 175.800 0.005 0.000 1.076 78 F CA -0.981 57.028 58.000 0.015 0.000 0.937 78 F CB 2.091 41.105 39.000 0.024 0.000 1.282 78 F HN 0.276 nan 8.300 nan 0.000 0.460 79 K N 3.001 123.480 120.400 0.131 0.000 2.229 79 K HA 0.608 4.930 4.320 0.003 0.000 0.247 79 K C -1.755 174.893 176.600 0.079 0.000 1.117 79 K CA -0.078 56.250 56.287 0.068 0.000 1.036 79 K CB 0.555 33.061 32.500 0.010 0.000 1.654 79 K HN 0.538 nan 8.250 nan 0.000 0.405 80 V N 1.573 121.533 119.914 0.077 0.000 3.048 80 V HA 0.296 4.418 4.120 0.003 0.000 0.303 80 V C -1.010 175.073 176.094 -0.018 0.000 1.214 80 V CA -0.712 61.609 62.300 0.035 0.000 0.984 80 V CB 2.275 34.138 31.823 0.067 0.000 1.054 80 V HN 0.650 nan 8.190 nan 0.000 0.430 81 S N 3.700 119.352 115.700 -0.080 0.000 2.549 81 S HA 0.201 4.673 4.470 0.003 0.000 0.283 81 S C 0.694 175.202 174.600 -0.154 0.000 1.320 81 S CA 0.397 58.474 58.200 -0.204 0.000 1.058 81 S CB 0.339 63.393 63.200 -0.242 0.000 0.882 81 S HN 1.094 nan 8.310 nan 0.000 0.498 82 Y N 3.577 123.806 120.300 -0.117 0.000 2.716 82 Y HA 0.145 4.697 4.550 0.004 0.000 0.302 82 Y C 1.721 177.576 175.900 -0.074 0.000 1.160 82 Y CA 0.389 58.365 58.100 -0.207 0.000 1.362 82 Y CB -0.663 37.480 38.460 -0.529 0.000 0.988 82 Y HN 0.590 nan 8.280 nan 0.000 0.546 83 R N 0.780 121.320 120.500 0.068 0.000 2.100 83 R HA 0.019 4.361 4.340 0.003 0.000 0.220 83 R C 1.130 177.546 176.300 0.193 0.000 1.091 83 R CA 1.160 57.383 56.100 0.206 0.000 0.986 83 R CB 0.011 30.340 30.300 0.049 0.000 0.888 83 R HN 0.508 nan 8.270 nan 0.000 0.444 84 E N 0.336 120.602 120.200 0.110 0.000 2.403 84 E HA 0.106 4.458 4.350 0.003 0.000 0.188 84 E C 1.160 177.860 176.600 0.168 0.000 1.056 84 E CA -0.005 56.466 56.400 0.118 0.000 0.892 84 E CB 0.613 30.321 29.700 0.013 0.000 1.049 84 E HN 0.275 nan 8.360 nan 0.000 0.465 85 A N 2.891 125.832 122.820 0.201 0.000 1.851 85 A HA -0.279 4.043 4.320 0.003 0.000 0.216 85 A C 2.046 179.734 177.584 0.174 0.000 1.195 85 A CA 2.048 54.201 52.037 0.194 0.000 0.622 85 A CB -0.522 18.655 19.000 0.295 0.000 0.831 85 A HN 0.443 nan 8.150 nan 0.000 0.444 86 D N -1.168 119.347 120.400 0.192 0.000 2.149 86 D HA -0.248 4.393 4.640 0.003 0.000 0.194 86 D C 1.785 178.148 176.300 0.105 0.000 1.001 86 D CA 1.692 55.764 54.000 0.120 0.000 0.849 86 D CB -0.687 40.171 40.800 0.096 0.000 0.939 86 D HN 0.395 nan 8.370 nan 0.000 0.449 87 F N 0.718 120.684 119.950 0.026 0.000 2.186 87 F HA -0.020 4.509 4.527 0.003 0.000 0.299 87 F C 2.292 178.080 175.800 -0.020 0.000 1.090 87 F CA 0.579 58.583 58.000 0.007 0.000 1.307 87 F CB -0.283 38.725 39.000 0.014 0.000 1.019 87 F HN -0.030 nan 8.300 nan 0.000 0.489 88 L N -0.638 120.727 121.223 0.238 0.000 2.095 88 L HA -0.065 4.277 4.340 0.003 0.000 0.204 88 L C 2.124 178.975 176.870 -0.031 0.000 1.080 88 L CA 1.350 56.227 54.840 0.062 0.000 0.759 88 L CB -1.038 40.998 42.059 -0.040 0.000 0.914 88 L HN 0.160 nan 8.230 nan 0.000 0.439 89 L N 0.506 121.726 121.223 -0.005 0.000 2.042 89 L HA -0.189 4.153 4.340 0.003 0.000 0.210 89 L C 2.770 179.617 176.870 -0.037 0.000 1.076 89 L CA 2.710 57.535 54.840 -0.025 0.000 0.749 89 L CB -1.161 40.904 42.059 0.010 0.000 0.893 89 L HN 0.347 nan 8.230 nan 0.000 0.432 90 K N -1.043 119.330 120.400 -0.045 0.000 2.001 90 K HA -0.147 4.175 4.320 0.003 0.000 0.208 90 K C 2.099 178.661 176.600 -0.064 0.000 1.048 90 K CA 2.025 58.265 56.287 -0.079 0.000 0.932 90 K CB -2.064 30.341 32.500 -0.159 0.000 0.715 90 K HN 0.683 nan 8.250 nan 0.000 0.437 91 T N -0.049 114.481 114.554 -0.039 0.000 2.720 91 T HA -0.131 4.221 4.350 0.003 0.000 0.268 91 T C 1.900 176.590 174.700 -0.016 0.000 1.037 91 T CA 1.281 63.383 62.100 0.004 0.000 1.144 91 T CB -0.359 68.566 68.868 0.096 0.000 0.864 91 T HN 0.177 nan 8.240 nan 0.000 0.444 92 L N 1.457 122.645 121.223 -0.059 0.000 2.187 92 L HA 0.084 4.426 4.340 0.003 0.000 0.213 92 L C 2.062 178.913 176.870 -0.031 0.000 1.100 92 L CA 2.365 57.158 54.840 -0.078 0.000 0.765 92 L CB -1.341 40.631 42.059 -0.144 0.000 0.904 92 L HN 0.785 nan 8.230 nan 0.000 0.437 93 G N -1.065 107.718 108.800 -0.029 0.000 2.541 93 G HA2 -0.209 3.753 3.960 0.003 0.000 0.201 93 G HA3 -0.209 3.753 3.960 0.003 0.000 0.201 93 G C 0.536 175.423 174.900 -0.020 0.000 1.026 93 G CA 0.035 45.124 45.100 -0.018 0.000 0.687 93 G HN 0.286 nan 8.290 nan 0.000 0.492 94 I N 1.890 122.447 120.570 -0.021 0.000 2.892 94 I HA 0.436 4.608 4.170 0.003 0.000 0.287 94 I C 1.660 177.764 176.117 -0.021 0.000 1.205 94 I CA 1.323 62.614 61.300 -0.015 0.000 1.409 94 I CB 0.805 38.799 38.000 -0.010 0.000 1.367 94 I HN 0.470 nan 8.210 nan 0.000 0.597 95 E N 4.971 125.161 120.200 -0.017 0.000 2.541 95 E HA 0.284 4.635 4.350 0.003 0.000 0.219 95 E C 0.250 176.841 176.600 -0.015 0.000 0.922 95 E CA 0.091 56.478 56.400 -0.022 0.000 1.095 95 E CB 0.743 30.429 29.700 -0.022 0.000 1.112 95 E HN 0.725 nan 8.360 nan 0.000 0.516 96 K N -1.207 119.188 120.400 -0.007 0.000 2.675 96 K HA 0.464 4.786 4.320 0.003 0.000 0.280 96 K C -1.024 175.579 176.600 0.005 0.000 0.993 96 K CA -0.071 56.215 56.287 -0.002 0.000 0.863 96 K CB 2.396 34.892 32.500 -0.007 0.000 1.438 96 K HN 0.319 nan 8.250 nan 0.000 0.389 97 V N -2.333 117.587 119.914 0.011 0.000 3.181 97 V HA 0.600 4.722 4.120 0.003 0.000 0.314 97 V C -0.473 175.627 176.094 0.011 0.000 1.173 97 V CA -0.334 61.976 62.300 0.016 0.000 1.052 97 V CB 1.905 33.745 31.823 0.029 0.000 1.123 97 V HN 0.822 nan 8.190 nan 0.000 0.454 98 D N 0.427 120.834 120.400 0.012 0.000 2.398 98 D HA 0.421 5.063 4.640 0.003 0.000 0.210 98 D C 0.548 176.851 176.300 0.004 0.000 1.094 98 D CA 1.092 55.095 54.000 0.006 0.000 0.839 98 D CB 1.292 42.097 40.800 0.007 0.000 0.963 98 D HN 1.060 nan 8.370 nan 0.000 0.506 99 G N 0.562 109.370 108.800 0.013 0.000 2.655 99 G HA2 0.517 4.479 3.960 0.003 0.000 0.296 99 G HA3 0.517 4.479 3.960 0.003 0.000 0.296 99 G C -1.659 173.261 174.900 0.033 0.000 1.485 99 G CA -0.656 44.452 45.100 0.012 0.000 0.869 99 G HN 0.010 nan 8.290 nan 0.000 0.540 100 I N 1.238 121.831 120.570 0.038 0.000 2.534 100 I HA 0.464 4.636 4.170 0.003 0.000 0.288 100 I C -0.711 175.436 176.117 0.050 0.000 1.077 100 I CA -0.778 60.566 61.300 0.073 0.000 1.051 100 I CB 2.104 40.191 38.000 0.145 0.000 1.234 100 I HN 0.500 nan 8.210 nan 0.000 0.425 104 L N 2.010 123.255 121.223 0.036 0.000 2.453 104 L HA 0.652 4.994 4.340 0.003 0.000 0.272 104 L C 1.519 178.516 176.870 0.211 0.000 1.182 104 L CA 0.765 55.645 54.840 0.066 0.000 0.858 104 L CB 0.855 42.915 42.059 0.002 0.000 1.120 104 L HN 0.608 nan 8.230 nan 0.000 0.474 105 G N 2.079 110.966 108.800 0.144 0.000 2.293 105 G HA2 0.103 4.065 3.960 0.003 0.000 0.282 105 G HA3 0.103 4.065 3.960 0.003 0.000 0.282 105 G C -1.612 173.262 174.900 -0.043 0.000 1.299 105 G CA -0.806 44.376 45.100 0.137 0.000 1.018 105 G HN 0.406 nan 8.290 nan 0.000 0.478 106 V N 1.062 120.892 119.914 -0.141 0.000 2.555 106 V HA 0.699 4.821 4.120 0.003 0.000 0.302 106 V C 0.959 176.886 176.094 -0.279 0.000 1.038 106 V CA 0.028 62.141 62.300 -0.312 0.000 0.887 106 V CB 1.352 32.901 31.823 -0.455 0.000 0.991 106 V HN 1.586 nan 8.190 nan 0.000 0.434 107 S N 2.462 117.963 115.700 -0.331 0.000 2.603 107 S HA 0.144 4.616 4.470 0.003 0.000 0.268 107 S C 1.125 175.569 174.600 -0.261 0.000 1.317 107 S CA 0.184 58.151 58.200 -0.388 0.000 1.012 107 S CB 1.244 64.184 63.200 -0.434 0.000 0.926 107 S HN 0.730 nan 8.310 nan 0.000 0.539 108 T N 1.220 115.684 114.554 -0.150 0.000 2.788 108 T HA -0.117 4.235 4.350 0.003 0.000 0.268 108 T C 1.302 175.982 174.700 -0.035 0.000 1.044 108 T CA 1.894 63.977 62.100 -0.028 0.000 1.139 108 T CB -0.681 68.257 68.868 0.117 0.000 0.867 108 T HN 0.735 nan 8.240 nan 0.000 0.454 109 Y N 2.005 122.230 120.300 -0.126 0.000 2.200 109 Y HA -0.139 4.412 4.550 0.002 0.000 0.290 109 Y C 2.467 178.328 175.900 -0.065 0.000 1.137 109 Y CA 1.265 59.315 58.100 -0.084 0.000 1.163 109 Y CB -0.445 37.963 38.460 -0.087 0.000 0.988 109 Y HN 0.241 nan 8.280 nan 0.000 0.518 110 Q N -0.556 119.106 119.800 -0.231 0.000 2.124 110 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 110 Q C 2.191 178.120 176.000 -0.118 0.000 0.977 110 Q CA 1.318 56.988 55.803 -0.222 0.000 0.850 110 Q CB -0.270 28.307 28.738 -0.269 0.000 0.901 110 Q HN 0.416 nan 8.270 nan 0.000 0.429 111 L N 1.114 122.224 121.223 -0.189 0.000 2.027 111 L HA -0.147 4.195 4.340 0.003 0.000 0.206 111 L C 1.370 178.174 176.870 -0.110 0.000 1.074 111 L CA 2.032 56.798 54.840 -0.123 0.000 0.745 111 L CB -0.225 41.727 42.059 -0.178 0.000 0.898 111 L HN 0.149 nan 8.230 nan 0.000 0.433 112 K N -1.988 118.325 120.400 -0.145 0.000 2.360 112 K HA 0.182 4.504 4.320 0.003 0.000 0.196 112 K C 1.517 178.020 176.600 -0.161 0.000 1.049 112 K CA 0.528 56.737 56.287 -0.129 0.000 1.049 112 K CB 0.526 32.975 32.500 -0.085 0.000 0.881 112 K HN 0.374 nan 8.250 nan 0.000 0.542 113 G N 0.586 109.191 108.800 -0.324 0.000 2.945 113 G HA2 -0.024 3.938 3.960 0.003 0.000 0.225 113 G HA3 -0.024 3.938 3.960 0.003 0.000 0.225 113 G C 0.835 175.454 174.900 -0.468 0.000 1.046 113 G CA -0.183 44.681 45.100 -0.394 0.000 0.842 113 G HN 0.078 nan 8.290 nan 0.000 0.543 114 E N 0.401 120.308 120.200 -0.488 0.000 2.435 114 E HA 0.000 4.352 4.350 0.003 0.000 0.195 114 E C 0.874 177.392 176.600 -0.137 0.000 1.029 114 E CA 0.055 56.287 56.400 -0.280 0.000 0.865 114 E CB 0.087 29.680 29.700 -0.178 0.000 0.833 114 E HN 0.288 nan 8.360 nan 0.000 0.510 115 N N 0.990 119.616 118.700 -0.123 0.000 2.735 115 N HA -0.218 4.524 4.740 0.003 0.000 0.248 115 N C -0.143 175.297 175.510 -0.118 0.000 1.083 115 N CA 0.495 53.488 53.050 -0.095 0.000 0.703 115 N CB -0.818 37.626 38.487 -0.073 0.000 1.005 115 N HN 0.143 nan 8.380 nan 0.000 0.550 116 R N -0.196 120.205 120.500 -0.166 0.000 2.393 116 R HA 0.285 4.627 4.340 0.003 0.000 0.244 116 R C 1.381 177.443 176.300 -0.397 0.000 0.920 116 R CA 0.459 56.369 56.100 -0.317 0.000 1.076 116 R CB 0.053 30.060 30.300 -0.488 0.000 1.119 116 R HN 0.366 nan 8.270 nan 0.000 0.524 117 G N 0.968 109.642 108.800 -0.210 0.000 2.176 117 G HA2 -0.284 3.677 3.960 0.003 0.000 0.252 117 G HA3 -0.284 3.677 3.960 0.003 0.000 0.252 117 G C 0.373 175.255 174.900 -0.030 0.000 1.024 117 G CA -0.021 45.023 45.100 -0.094 0.000 0.755 117 G HN 0.294 nan 8.290 nan 0.000 0.507 118 F N 0.388 120.350 119.950 0.020 0.000 2.259 118 F HA 0.194 4.724 4.527 0.004 0.000 0.298 118 F C 2.123 177.934 175.800 0.017 0.000 1.088 118 F CA 1.656 59.678 58.000 0.037 0.000 1.358 118 F CB -0.048 38.919 39.000 -0.054 0.000 1.040 118 F HN 0.292 nan 8.300 nan 0.000 0.505 119 T N -0.853 113.716 114.554 0.025 0.000 2.945 119 T HA 0.333 4.685 4.350 0.003 0.000 0.286 119 T C 0.336 174.731 174.700 -0.508 0.000 1.025 119 T CA -0.658 61.201 62.100 -0.402 0.000 1.039 119 T CB 1.082 69.680 68.868 -0.450 0.000 1.068 119 T HN 0.069 nan 8.240 nan 0.000 0.497 120 F N 0.716 120.268 119.950 -0.664 0.000 2.664 120 F HA 0.500 5.028 4.527 0.002 0.000 0.303 120 F C 1.638 177.180 175.800 -0.429 0.000 1.092 120 F CA -0.600 56.959 58.000 -0.737 0.000 1.305 120 F CB -0.419 37.810 39.000 -1.284 0.000 1.054 120 F HN 0.439 nan 8.300 nan 0.000 0.565 121 E N 2.447 122.399 120.200 -0.412 0.000 2.110 121 E HA -0.097 4.255 4.350 0.003 0.000 0.193 121 E C 0.658 177.210 176.600 -0.080 0.000 0.988 121 E CA 0.944 57.227 56.400 -0.195 0.000 0.804 121 E CB -0.149 29.407 29.700 -0.241 0.000 0.745 121 E HN 0.637 nan 8.360 nan 0.000 0.458 122 R N 0.036 120.486 120.500 -0.083 0.000 2.781 122 R HA 0.431 4.773 4.340 0.003 0.000 0.269 122 R C -0.511 175.784 176.300 -0.009 0.000 1.025 122 R CA -0.799 55.282 56.100 -0.032 0.000 0.914 122 R CB 0.997 31.273 30.300 -0.038 0.000 1.236 122 R HN -0.207 nan 8.270 nan 0.000 0.465 123 E N 1.284 121.488 120.200 0.007 0.000 2.328 123 E HA 0.046 4.398 4.350 0.003 0.000 0.265 123 E C -0.957 175.645 176.600 0.003 0.000 1.057 123 E CA 0.373 56.784 56.400 0.018 0.000 0.916 123 E CB 0.602 30.313 29.700 0.019 0.000 0.993 123 E HN 0.453 nan 8.360 nan 0.000 0.446 124 E N 4.503 124.708 120.200 0.008 0.000 2.408 124 E HA 0.360 4.712 4.350 0.003 0.000 0.275 124 E C -2.553 174.037 176.600 -0.017 0.000 0.935 124 E CA -2.274 54.116 56.400 -0.016 0.000 0.775 124 E CB 2.158 31.838 29.700 -0.034 0.000 1.277 124 E HN 0.438 nan 8.360 nan 0.000 0.455 125 P HA 0.062 nan 4.420 nan 0.000 0.272 125 P C -0.348 176.907 177.300 -0.075 0.000 1.223 125 P CA -0.008 63.062 63.100 -0.051 0.000 0.784 125 P CB 0.644 32.309 31.700 -0.060 0.000 0.923 126 L N 2.459 123.639 121.223 -0.072 0.000 2.395 126 L HA 0.177 4.519 4.340 0.003 0.000 0.268 126 L C 1.103 177.895 176.870 -0.131 0.000 1.223 126 L CA 0.256 55.033 54.840 -0.104 0.000 1.093 126 L CB -0.729 41.273 42.059 -0.094 0.000 1.349 126 L HN 0.376 nan 8.230 nan 0.000 0.427 132 L N 2.049 123.269 121.223 -0.004 0.000 2.450 132 L HA -0.096 4.246 4.340 0.003 0.000 0.224 132 L C 1.958 178.815 176.870 -0.022 0.000 1.149 132 L CA 0.819 55.651 54.840 -0.014 0.000 0.816 132 L CB -0.021 42.033 42.059 -0.007 0.000 0.932 132 L HN 0.317 nan 8.230 nan 0.000 0.449 133 E N -0.146 120.041 120.200 -0.023 0.000 2.216 133 E HA -0.043 4.309 4.350 0.003 0.000 0.192 133 E C 1.153 177.734 176.600 -0.032 0.000 0.988 133 E CA 0.112 56.496 56.400 -0.026 0.000 0.834 133 E CB 0.184 29.867 29.700 -0.028 0.000 0.772 133 E HN 0.209 nan 8.360 nan 0.000 0.479 134 S N -0.101 115.577 115.700 -0.037 0.000 2.572 134 S HA -0.018 4.454 4.470 0.003 0.000 0.279 134 S C 0.906 175.482 174.600 -0.041 0.000 1.341 134 S CA -0.111 58.063 58.200 -0.043 0.000 1.043 134 S CB 0.881 64.049 63.200 -0.052 0.000 0.887 134 S HN 0.298 nan 8.310 nan 0.000 0.516 135 E N 2.443 122.619 120.200 -0.040 0.000 2.472 135 E HA 0.166 4.518 4.350 0.003 0.000 0.196 135 E C -0.554 176.024 176.600 -0.037 0.000 1.033 135 E CA -0.011 56.368 56.400 -0.035 0.000 0.886 135 E CB 0.437 30.121 29.700 -0.028 0.000 0.944 135 E HN 0.495 nan 8.360 nan 0.000 0.492 136 V N 2.688 122.574 119.914 -0.046 0.000 2.389 136 V HA 0.150 4.272 4.120 0.003 0.000 0.264 136 V C 0.373 176.437 176.094 -0.050 0.000 1.049 136 V CA -0.016 62.255 62.300 -0.048 0.000 0.932 136 V CB 0.614 32.390 31.823 -0.078 0.000 1.011 136 V HN 0.244 nan 8.190 nan 0.000 0.475 137 T N 2.013 116.544 114.554 -0.038 0.000 2.950 137 T HA 0.680 5.032 4.350 0.003 0.000 0.288 137 T C 1.182 175.862 174.700 -0.034 0.000 1.035 137 T CA -0.076 61.993 62.100 -0.052 0.000 1.028 137 T CB 2.068 70.900 68.868 -0.060 0.000 1.109 137 T HN 0.539 nan 8.240 nan 0.000 0.514 138 A N 0.225 123.010 122.820 -0.059 0.000 1.940 138 A HA -0.125 4.196 4.320 0.003 0.000 0.219 138 A C 2.349 179.905 177.584 -0.046 0.000 1.176 138 A CA 1.977 53.984 52.037 -0.050 0.000 0.631 138 A CB -1.181 17.752 19.000 -0.111 0.000 0.814 138 A HN 0.972 nan 8.150 nan 0.000 0.446 139 Q N -0.264 119.502 119.800 -0.057 0.000 2.061 139 Q HA -0.242 4.100 4.340 0.003 0.000 0.204 139 Q C 2.025 178.011 176.000 -0.022 0.000 0.984 139 Q CA 2.083 57.859 55.803 -0.044 0.000 0.846 139 Q CB -0.133 28.578 28.738 -0.044 0.000 0.902 139 Q HN 0.703 nan 8.270 nan 0.000 0.421 140 K N -0.603 119.790 120.400 -0.013 0.000 2.026 140 K HA -0.115 4.207 4.320 0.003 0.000 0.208 140 K C 2.083 178.696 176.600 0.022 0.000 1.048 140 K CA 1.469 57.757 56.287 0.002 0.000 0.929 140 K CB -0.028 32.474 32.500 0.004 0.000 0.713 140 K HN 0.073 nan 8.250 nan 0.000 0.439 141 V N 1.837 121.779 119.914 0.046 0.000 2.343 141 V HA -0.237 3.884 4.120 0.003 0.000 0.247 141 V C 2.171 178.280 176.094 0.026 0.000 1.051 141 V CA 1.635 63.986 62.300 0.084 0.000 1.036 141 V CB -0.424 31.509 31.823 0.184 0.000 0.654 141 V HN 0.273 nan 8.190 nan 0.000 0.451 142 L N 0.176 121.399 121.223 0.000 0.000 2.201 142 L HA -0.088 4.253 4.340 0.003 0.000 0.212 142 L C 2.106 178.966 176.870 -0.017 0.000 1.105 142 L CA 1.145 55.972 54.840 -0.022 0.000 0.775 142 L CB -0.481 41.550 42.059 -0.046 0.000 0.913 142 L HN 0.381 nan 8.230 nan 0.000 0.440 143 N N -0.709 117.984 118.700 -0.010 0.000 2.356 143 N HA -0.033 4.708 4.740 0.003 0.000 0.178 143 N C 1.321 176.829 175.510 -0.004 0.000 1.075 143 N CA 0.597 53.642 53.050 -0.008 0.000 0.889 143 N CB 0.504 38.985 38.487 -0.009 0.000 0.999 143 N HN 0.439 nan 8.380 nan 0.000 0.464 144 E N -0.330 119.870 120.200 0.001 0.000 2.364 144 E HA 0.101 4.453 4.350 0.003 0.000 0.203 144 E C -0.096 176.505 176.600 0.002 0.000 0.888 144 E CA -0.310 56.093 56.400 0.005 0.000 0.989 144 E CB 0.626 30.334 29.700 0.014 0.000 0.985 144 E HN -0.015 nan 8.360 nan 0.000 0.499 145 L N 2.919 124.141 121.223 -0.002 0.000 2.410 145 L HA 0.190 4.532 4.340 0.003 0.000 0.273 145 L C -2.442 174.410 176.870 -0.030 0.000 1.152 145 L CA -1.813 53.015 54.840 -0.020 0.000 0.855 145 L CB 0.322 42.351 42.059 -0.049 0.000 1.129 145 L HN -0.214 nan 8.230 nan 0.000 0.463 146 P HA 0.053 nan 4.420 nan 0.000 0.269 146 P C 0.387 177.663 177.300 -0.039 0.000 1.215 146 P CA -0.170 62.912 63.100 -0.029 0.000 0.780 146 P CB 0.533 32.217 31.700 -0.027 0.000 0.898 147 E N 0.936 121.118 120.200 -0.030 0.000 2.086 147 E HA -0.320 4.032 4.350 0.003 0.000 0.205 147 E C 1.345 177.920 176.600 -0.040 0.000 1.027 147 E CA 1.818 58.200 56.400 -0.029 0.000 0.830 147 E CB -0.001 29.688 29.700 -0.019 0.000 0.751 147 E HN 0.469 nan 8.360 nan 0.000 0.456 148 E N 0.296 120.469 120.200 -0.044 0.000 2.085 148 E HA -0.201 4.150 4.350 0.003 0.000 0.194 148 E C 1.974 178.528 176.600 -0.076 0.000 0.994 148 E CA 1.453 57.819 56.400 -0.057 0.000 0.801 148 E CB -0.057 29.610 29.700 -0.054 0.000 0.743 148 E HN 0.219 nan 8.360 nan 0.000 0.453 149 E N 0.003 120.154 120.200 -0.081 0.000 2.107 149 E HA -0.097 4.254 4.350 0.003 0.000 0.191 149 E C 1.777 178.284 176.600 -0.154 0.000 0.982 149 E CA 0.301 56.632 56.400 -0.115 0.000 0.809 149 E CB -0.177 29.458 29.700 -0.108 0.000 0.756 149 E HN 0.097 nan 8.360 nan 0.000 0.459 150 L N 0.430 121.579 121.223 -0.123 0.000 2.046 150 L HA -0.069 4.273 4.340 0.003 0.000 0.208 150 L C 2.024 178.845 176.870 -0.083 0.000 1.077 150 L CA 1.979 56.747 54.840 -0.121 0.000 0.747 150 L CB -0.910 41.105 42.059 -0.074 0.000 0.896 150 L HN 0.124 nan 8.230 nan 0.000 0.432 151 A N -0.479 122.310 122.820 -0.052 0.000 1.933 151 A HA -0.265 4.057 4.320 0.003 0.000 0.218 151 A C 2.531 180.113 177.584 -0.003 0.000 1.175 151 A CA 1.832 53.863 52.037 -0.011 0.000 0.628 151 A CB -0.661 18.329 19.000 -0.018 0.000 0.814 151 A HN 0.513 nan 8.150 nan 0.000 0.444 152 R N -0.261 120.199 120.500 -0.067 0.000 2.096 152 R HA -0.059 4.282 4.340 0.003 0.000 0.235 152 R C 1.865 178.111 176.300 -0.090 0.000 1.127 152 R CA 1.628 57.687 56.100 -0.069 0.000 0.968 152 R CB -0.390 29.836 30.300 -0.123 0.000 0.861 152 R HN 0.533 nan 8.270 nan 0.000 0.440 153 I N 0.569 121.026 120.570 -0.188 0.000 2.179 153 I HA -0.283 3.889 4.170 0.003 0.000 0.242 153 I C 2.189 178.253 176.117 -0.088 0.000 1.088 153 I CA 1.301 62.429 61.300 -0.286 0.000 1.357 153 I CB -0.139 37.666 38.000 -0.324 0.000 1.051 153 I HN 0.222 nan 8.210 nan 0.000 0.409 154 I N -0.177 120.397 120.570 0.006 0.000 2.315 154 I HA -0.309 3.862 4.170 0.003 0.000 0.248 154 I C 2.445 178.639 176.117 0.128 0.000 1.117 154 I CA 1.432 62.784 61.300 0.086 0.000 1.404 154 I CB -0.315 37.739 38.000 0.089 0.000 1.071 154 I HN 0.164 nan 8.210 nan 0.000 0.419 155 F N 1.769 121.713 119.950 -0.010 0.000 2.113 155 F HA -0.176 4.353 4.527 0.004 0.000 0.297 155 F C 2.418 178.230 175.800 0.020 0.000 1.103 155 F CA 1.712 59.714 58.000 0.003 0.000 1.248 155 F CB -0.050 38.934 39.000 -0.027 0.000 0.999 155 F HN -0.002 nan 8.300 nan 0.000 0.475 156 E N -1.092 119.192 120.200 0.139 0.000 2.051 156 E HA -0.161 4.191 4.350 0.003 0.000 0.189 156 E C 1.846 178.573 176.600 0.213 0.000 0.979 156 E CA 1.179 57.624 56.400 0.075 0.000 0.803 156 E CB -0.316 29.341 29.700 -0.072 0.000 0.761 156 E HN 0.425 nan 8.360 nan 0.000 0.451 157 Y N -0.519 119.843 120.300 0.103 0.000 2.503 157 Y HA 0.215 4.767 4.550 0.003 0.000 0.278 157 Y C 2.222 178.167 175.900 0.076 0.000 1.111 157 Y CA 0.576 58.731 58.100 0.091 0.000 1.270 157 Y CB -0.236 38.264 38.460 0.068 0.000 1.063 157 Y HN 0.046 nan 8.280 nan 0.000 0.548 158 G N -0.811 108.127 108.800 0.231 0.000 2.762 158 G HA2 0.038 4.000 3.960 0.003 0.000 0.209 158 G HA3 0.038 4.000 3.960 0.003 0.000 0.209 158 G C 0.277 175.262 174.900 0.142 0.000 1.134 158 G CA 0.090 45.297 45.100 0.179 0.000 0.781 158 G HN 0.308 nan 8.290 nan 0.000 0.528 159 E N 0.258 120.492 120.200 0.056 0.000 2.416 159 E HA -0.131 4.221 4.350 0.003 0.000 0.249 159 E C -0.724 175.831 176.600 -0.076 0.000 1.124 159 E CA 0.314 56.664 56.400 -0.083 0.000 0.732 159 E CB -0.819 28.876 29.700 -0.009 0.000 1.286 159 E HN 0.379 nan 8.360 nan 0.000 0.394 160 E N 0.811 120.994 120.200 -0.029 0.000 1.932 160 E HA 0.074 4.425 4.350 0.003 0.000 0.259 160 E C 0.655 177.253 176.600 -0.005 0.000 1.099 160 E CA -0.040 56.394 56.400 0.057 0.000 0.970 160 E CB 0.562 30.353 29.700 0.152 0.000 1.143 160 E HN 0.259 nan 8.360 nan 0.000 0.441 161 K N 0.864 121.195 120.400 -0.115 0.000 2.439 161 K HA -0.013 4.308 4.320 0.003 0.000 0.197 161 K C 1.413 178.048 176.600 0.058 0.000 1.041 161 K CA 0.666 56.885 56.287 -0.113 0.000 0.970 161 K CB 0.457 32.840 32.500 -0.195 0.000 0.773 161 K HN 0.150 nan 8.250 nan 0.000 0.479 162 R N -1.127 119.307 120.500 -0.111 0.000 2.257 162 R HA 0.137 4.479 4.340 0.003 0.000 0.195 162 R C 0.812 176.775 176.300 -0.562 0.000 0.921 162 R CA 0.300 56.151 56.100 -0.415 0.000 1.069 162 R CB 0.318 30.148 30.300 -0.784 0.000 1.115 162 R HN 0.046 nan 8.270 nan 0.000 0.571 163 F N 0.458 120.463 119.950 0.092 0.000 2.654 163 F HA 0.418 4.946 4.527 0.002 0.000 0.303 163 F C 1.775 177.626 175.800 0.084 0.000 1.099 163 F CA -0.426 57.619 58.000 0.074 0.000 1.270 163 F CB 0.277 39.310 39.000 0.055 0.000 1.024 163 F HN -0.024 nan 8.300 nan 0.000 0.548 164 A N 0.630 123.581 122.820 0.218 0.000 1.892 164 A HA -0.233 4.089 4.320 0.003 0.000 0.218 164 A C 2.436 180.098 177.584 0.129 0.000 1.188 164 A CA 1.873 54.023 52.037 0.188 0.000 0.631 164 A CB -0.579 18.569 19.000 0.245 0.000 0.822 164 A HN 0.340 nan 8.150 nan 0.000 0.447 165 R N -0.983 119.576 120.500 0.098 0.000 2.081 165 R HA -0.069 4.273 4.340 0.003 0.000 0.235 165 R C 2.525 178.869 176.300 0.074 0.000 1.131 165 R CA 1.391 57.524 56.100 0.056 0.000 0.960 165 R CB -0.211 30.102 30.300 0.022 0.000 0.856 165 R HN 0.499 nan 8.270 nan 0.000 0.436 166 R N 0.033 120.605 120.500 0.120 0.000 2.096 166 R HA -0.090 4.252 4.340 0.003 0.000 0.235 166 R C 2.266 178.621 176.300 0.092 0.000 1.127 166 R CA 1.432 57.602 56.100 0.116 0.000 0.968 166 R CB -0.238 30.169 30.300 0.178 0.000 0.861 166 R HN 0.274 nan 8.270 nan 0.000 0.440 167 I N 0.267 120.906 120.570 0.116 0.000 2.202 167 I HA -0.255 3.917 4.170 0.003 0.000 0.242 167 I C 2.597 178.750 176.117 0.061 0.000 1.091 167 I CA 1.234 62.590 61.300 0.093 0.000 1.368 167 I CB -0.413 37.660 38.000 0.122 0.000 1.058 167 I HN 0.170 nan 8.210 nan 0.000 0.410 168 A N 0.793 123.645 122.820 0.053 0.000 1.908 168 A HA -0.285 4.037 4.320 0.003 0.000 0.218 168 A C 2.329 179.924 177.584 0.017 0.000 1.181 168 A CA 2.110 54.161 52.037 0.024 0.000 0.627 168 A CB -0.573 18.434 19.000 0.011 0.000 0.818 168 A HN 0.296 nan 8.150 nan 0.000 0.445 169 R N 0.006 120.521 120.500 0.024 0.000 2.081 169 R HA -0.082 4.260 4.340 0.003 0.000 0.235 169 R C 1.883 178.193 176.300 0.017 0.000 1.131 169 R CA 1.839 57.949 56.100 0.018 0.000 0.960 169 R CB -0.314 29.999 30.300 0.022 0.000 0.856 169 R HN 0.336 nan 8.270 nan 0.000 0.436 170 K N 0.268 120.683 120.400 0.025 0.000 2.148 170 K HA -0.032 4.290 4.320 0.003 0.000 0.204 170 K C 2.130 178.742 176.600 0.020 0.000 1.050 170 K CA 1.282 57.582 56.287 0.022 0.000 0.942 170 K CB -0.299 32.217 32.500 0.026 0.000 0.724 170 K HN 0.305 nan 8.250 nan 0.000 0.446 171 I N 0.536 121.118 120.570 0.020 0.000 2.179 171 I HA -0.276 3.895 4.170 0.003 0.000 0.242 171 I C 2.243 178.362 176.117 0.004 0.000 1.088 171 I CA 0.962 62.268 61.300 0.010 0.000 1.357 171 I CB -0.323 37.678 38.000 0.002 0.000 1.051 171 I HN -0.162 nan 8.210 nan 0.000 0.409 172 V N 0.764 120.679 119.914 0.002 0.000 2.287 172 V HA -0.293 3.828 4.120 0.003 0.000 0.248 172 V C 2.274 178.369 176.094 0.002 0.000 1.053 172 V CA 1.992 64.291 62.300 -0.001 0.000 1.027 172 V CB -0.722 31.099 31.823 -0.003 0.000 0.646 172 V HN 0.459 nan 8.190 nan 0.000 0.447 173 E N 0.114 120.317 120.200 0.005 0.000 2.265 173 E HA -0.189 4.163 4.350 0.003 0.000 0.196 173 E C 1.376 177.979 176.600 0.006 0.000 0.996 173 E CA 1.226 57.629 56.400 0.005 0.000 0.832 173 E CB -0.216 29.488 29.700 0.007 0.000 0.756 173 E HN 0.645 nan 8.360 nan 0.000 0.491 174 N N 0.227 118.932 118.700 0.008 0.000 2.270 174 N HA 0.052 4.794 4.740 0.003 0.000 0.198 174 N C -0.432 175.082 175.510 0.006 0.000 1.117 174 N CA -0.103 52.953 53.050 0.010 0.000 0.845 174 N CB 0.420 38.917 38.487 0.017 0.000 0.980 174 N HN -0.061 nan 8.380 nan 0.000 0.486 175 R N 1.624 122.125 120.500 0.003 0.000 2.590 175 R HA 0.152 4.494 4.340 0.003 0.000 0.274 175 R C -1.999 174.302 176.300 0.000 0.000 1.061 175 R CA -0.929 55.170 56.100 -0.000 0.000 1.081 175 R CB 0.028 30.327 30.300 -0.003 0.000 0.984 175 R HN 0.124 nan 8.270 nan 0.000 0.448 176 P HA 0.183 nan 4.420 nan 0.000 0.288 176 P C -1.103 176.196 177.300 -0.003 0.000 1.267 176 P CA -0.487 62.611 63.100 -0.003 0.000 0.815 176 P CB 0.912 32.609 31.700 -0.004 0.000 0.989 177 L N 3.348 124.566 121.223 -0.007 0.000 2.312 177 L HA 0.327 4.669 4.340 0.003 0.000 0.281 177 L C 1.495 178.358 176.870 -0.013 0.000 1.070 177 L CA 0.267 55.102 54.840 -0.008 0.000 0.805 177 L CB 0.452 42.500 42.059 -0.018 0.000 1.174 177 L HN 0.361 nan 8.230 nan 0.000 0.434 178 N N -0.521 118.174 118.700 -0.007 0.000 2.380 178 N HA 0.092 4.834 4.740 0.003 0.000 0.227 178 N C 0.170 175.674 175.510 -0.011 0.000 1.139 178 N CA 0.549 53.592 53.050 -0.011 0.000 0.843 178 N CB 0.964 39.447 38.487 -0.006 0.000 1.327 178 N HN 0.740 nan 8.380 nan 0.000 0.470 179 T N -1.847 112.710 114.554 0.006 0.000 2.907 179 T HA 0.286 4.638 4.350 0.003 0.000 0.290 179 T C 1.399 176.132 174.700 0.055 0.000 1.066 179 T CA -0.194 61.918 62.100 0.020 0.000 1.012 179 T CB 1.629 70.515 68.868 0.029 0.000 1.184 179 T HN 0.071 nan 8.240 nan 0.000 0.522 180 T N 0.172 114.787 114.554 0.101 0.000 2.759 180 T HA -0.109 4.243 4.350 0.003 0.000 0.269 180 T C 1.988 176.854 174.700 0.277 0.000 1.042 180 T CA 1.250 63.504 62.100 0.256 0.000 1.140 180 T CB -0.847 68.190 68.868 0.282 0.000 0.864 180 T HN 0.531 nan 8.240 nan 0.000 0.455 181 L N 0.952 122.271 121.223 0.160 0.000 2.141 181 L HA -0.060 4.282 4.340 0.003 0.000 0.209 181 L C 2.540 179.490 176.870 0.132 0.000 1.094 181 L CA 1.363 56.288 54.840 0.141 0.000 0.763 181 L CB -0.695 41.420 42.059 0.093 0.000 0.908 181 L HN 0.223 nan 8.230 nan 0.000 0.437 182 D N 0.198 120.657 120.400 0.099 0.000 2.144 182 D HA -0.152 4.490 4.640 0.003 0.000 0.200 182 D C 2.106 178.457 176.300 0.085 0.000 0.978 182 D CA 0.961 55.005 54.000 0.073 0.000 0.833 182 D CB 0.024 40.847 40.800 0.039 0.000 0.961 182 D HN 0.173 nan 8.370 nan 0.000 0.470 183 L N 0.663 121.942 121.223 0.094 0.000 2.072 183 L HA -0.082 4.260 4.340 0.003 0.000 0.205 183 L C 2.197 179.195 176.870 0.212 0.000 1.079 183 L CA 1.144 56.028 54.840 0.072 0.000 0.752 183 L CB -0.450 41.529 42.059 -0.133 0.000 0.906 183 L HN -0.170 nan 8.230 nan 0.000 0.436 184 V N 0.253 120.359 119.914 0.319 0.000 2.332 184 V HA -0.342 3.779 4.120 0.003 0.000 0.248 184 V C 2.673 178.952 176.094 0.308 0.000 1.055 184 V CA 2.198 64.688 62.300 0.317 0.000 1.038 184 V CB -0.795 31.163 31.823 0.225 0.000 0.651 184 V HN 0.555 nan 8.190 nan 0.000 0.450 185 K N 0.262 120.788 120.400 0.210 0.000 2.063 185 K HA -0.203 4.119 4.320 0.003 0.000 0.208 185 K C 2.180 178.852 176.600 0.120 0.000 1.048 185 K CA 1.668 58.045 56.287 0.150 0.000 0.928 185 K CB -0.326 32.233 32.500 0.099 0.000 0.713 185 K HN 0.427 nan 8.250 nan 0.000 0.442 186 A N 0.683 123.570 122.820 0.113 0.000 1.877 186 A HA -0.102 4.220 4.320 0.003 0.000 0.216 186 A C 2.240 179.883 177.584 0.098 0.000 1.186 186 A CA 1.668 53.753 52.037 0.080 0.000 0.620 186 A CB -0.622 18.415 19.000 0.061 0.000 0.822 186 A HN 0.181 nan 8.150 nan 0.000 0.443 187 V N 0.059 120.076 119.914 0.172 0.000 2.343 187 V HA -0.244 3.878 4.120 0.003 0.000 0.247 187 V C 2.631 178.803 176.094 0.130 0.000 1.051 187 V CA 2.216 64.640 62.300 0.208 0.000 1.036 187 V CB -0.845 31.189 31.823 0.352 0.000 0.654 187 V HN 0.646 nan 8.190 nan 0.000 0.451 188 R N 0.145 120.739 120.500 0.157 0.000 2.096 188 R HA -0.192 4.149 4.340 0.003 0.000 0.235 188 R C 2.235 178.426 176.300 -0.182 0.000 1.127 188 R CA 1.886 57.857 56.100 -0.215 0.000 0.968 188 R CB -0.152 30.078 30.300 -0.118 0.000 0.861 188 R HN 0.627 nan 8.270 nan 0.000 0.440 189 E N -0.542 119.619 120.200 -0.064 0.000 2.208 189 E HA -0.113 4.239 4.350 0.003 0.000 0.193 189 E C 1.722 178.280 176.600 -0.071 0.000 0.988 189 E CA 0.850 57.212 56.400 -0.063 0.000 0.828 189 E CB 0.084 29.773 29.700 -0.019 0.000 0.763 189 E HN 0.434 nan 8.360 nan 0.000 0.478 190 A N 0.919 123.704 122.820 -0.059 0.000 1.975 190 A HA 0.045 4.367 4.320 0.003 0.000 0.215 190 A C 1.162 178.655 177.584 -0.152 0.000 1.170 190 A CA 0.301 52.308 52.037 -0.051 0.000 0.656 190 A CB -0.083 18.924 19.000 0.012 0.000 0.821 190 A HN 0.048 nan 8.150 nan 0.000 0.449 191 L N 0.711 121.779 121.223 -0.259 0.000 2.350 191 L HA 0.315 4.657 4.340 0.003 0.000 0.275 191 L C -2.339 174.281 176.870 -0.417 0.000 1.099 191 L CA -2.136 52.414 54.840 -0.483 0.000 0.808 191 L CB 0.655 42.425 42.059 -0.482 0.000 1.149 191 L HN 0.031 nan 8.230 nan 0.000 0.442 192 P HA 0.018 nan 4.420 nan 0.000 0.270 192 P C 0.494 177.660 177.300 -0.224 0.000 1.223 192 P CA -0.122 62.830 63.100 -0.247 0.000 0.785 192 P CB 0.856 32.457 31.700 -0.166 0.000 0.923 193 S N 1.465 117.086 115.700 -0.131 0.000 2.353 193 S HA -0.249 4.223 4.470 0.003 0.000 0.222 193 S C 1.751 176.298 174.600 -0.089 0.000 1.035 193 S CA 1.267 59.396 58.200 -0.118 0.000 1.025 193 S CB -1.031 62.136 63.200 -0.055 0.000 0.902 193 S HN 0.535 nan 8.310 nan 0.000 0.440 194 Y N 2.108 122.345 120.300 -0.105 0.000 2.242 194 Y HA -0.021 4.531 4.550 0.003 0.000 0.291 194 Y C 2.263 178.112 175.900 -0.085 0.000 1.137 194 Y CA 2.167 60.221 58.100 -0.076 0.000 1.181 194 Y CB -0.781 37.655 38.460 -0.040 0.000 0.989 194 Y HN 0.375 nan 8.280 nan 0.000 0.527 195 E N 0.650 120.701 120.200 -0.249 0.000 2.097 195 E HA -0.236 4.116 4.350 0.003 0.000 0.196 195 E C 1.977 178.371 176.600 -0.344 0.000 1.000 195 E CA 2.201 58.424 56.400 -0.295 0.000 0.804 195 E CB -0.666 28.861 29.700 -0.288 0.000 0.740 195 E HN 0.646 nan 8.360 nan 0.000 0.454 196 I N 0.012 120.363 120.570 -0.365 0.000 2.179 196 I HA -0.261 3.911 4.170 0.003 0.000 0.242 196 I C 2.470 178.417 176.117 -0.284 0.000 1.088 196 I CA 1.410 62.488 61.300 -0.370 0.000 1.357 196 I CB -0.215 37.459 38.000 -0.544 0.000 1.051 196 I HN 0.073 nan 8.210 nan 0.000 0.409 197 R N -0.016 120.285 120.500 -0.332 0.000 2.193 197 R HA -0.066 4.276 4.340 0.003 0.000 0.213 197 R C 2.315 178.416 176.300 -0.333 0.000 1.055 197 R CA 0.473 56.410 56.100 -0.272 0.000 0.995 197 R CB -0.297 29.890 30.300 -0.189 0.000 0.893 197 R HN 0.341 nan 8.270 nan 0.000 0.459 198 R N 1.625 121.777 120.500 -0.581 0.000 2.115 198 R HA -0.032 4.310 4.340 0.003 0.000 0.230 198 R C 0.296 176.485 176.300 -0.185 0.000 1.111 198 R CA 0.737 56.547 56.100 -0.483 0.000 0.976 198 R CB 0.132 30.044 30.300 -0.647 0.000 0.870 198 R HN 0.052 nan 8.270 nan 0.000 0.445 199 R N 1.185 121.598 120.500 -0.146 0.000 2.570 199 R HA -0.008 4.334 4.340 0.003 0.000 0.277 199 R C 1.053 177.337 176.300 -0.026 0.000 1.039 199 R CA 0.130 56.200 56.100 -0.051 0.000 1.065 199 R CB 0.624 30.914 30.300 -0.016 0.000 0.964 199 R HN 0.192 nan 8.270 nan 0.000 0.428 200 K N 2.284 122.685 120.400 0.002 0.000 2.062 200 K HA -0.080 4.242 4.320 0.003 0.000 0.205 200 K C 0.568 177.185 176.600 0.027 0.000 1.051 200 K CA 1.170 57.467 56.287 0.016 0.000 0.941 200 K CB 0.103 32.620 32.500 0.027 0.000 0.719 200 K HN 0.371 nan 8.250 nan 0.000 0.440 201 R N 0.799 121.322 120.500 0.038 0.000 2.536 201 R HA 0.131 4.472 4.340 0.003 0.000 0.279 201 R C -0.018 176.303 176.300 0.035 0.000 1.001 201 R CA -0.742 55.394 56.100 0.060 0.000 1.027 201 R CB 0.688 31.036 30.300 0.080 0.000 1.096 201 R HN 0.156 nan 8.270 nan 0.000 0.502 202 H N 3.571 122.580 119.070 -0.101 0.000 3.167 202 H HA -0.131 4.426 4.556 0.002 0.000 0.306 202 H C 0.798 175.867 175.328 -0.432 0.000 0.965 202 H CA 0.592 56.435 56.048 -0.342 0.000 1.408 202 H CB 0.464 29.819 29.762 -0.678 0.000 1.406 202 H HN 0.642 nan 8.280 nan 0.000 0.576 203 F N 3.486 123.245 119.950 -0.317 0.000 2.287 203 F HA -0.120 4.409 4.527 0.003 0.000 0.301 203 F C 1.840 177.610 175.800 -0.050 0.000 1.069 203 F CA 0.976 58.871 58.000 -0.174 0.000 1.372 203 F CB -0.632 38.222 39.000 -0.244 0.000 1.056 203 F HN 0.428 nan 8.300 nan 0.000 0.523 204 A N 0.005 122.431 122.820 -0.657 0.000 2.218 204 A HA 0.071 4.393 4.320 0.003 0.000 0.209 204 A C 2.012 179.508 177.584 -0.146 0.000 1.168 204 A CA 0.895 52.708 52.037 -0.374 0.000 0.804 204 A CB -1.218 17.402 19.000 -0.633 0.000 0.834 204 A HN 0.415 nan 8.150 nan 0.000 0.482 205 T N 0.834 115.260 114.554 -0.214 0.000 2.597 205 T HA -0.230 4.121 4.350 0.003 0.000 0.267 205 T C 1.906 176.731 174.700 0.208 0.000 1.053 205 T CA 2.090 64.252 62.100 0.103 0.000 1.165 205 T CB -0.221 68.723 68.868 0.127 0.000 0.863 205 T HN 0.580 nan 8.240 nan 0.000 0.427 206 K N 0.328 120.829 120.400 0.168 0.000 2.057 206 K HA -0.063 4.259 4.320 0.003 0.000 0.207 206 K C 2.652 179.374 176.600 0.202 0.000 1.049 206 K CA 1.479 57.874 56.287 0.180 0.000 0.931 206 K CB -0.351 32.242 32.500 0.155 0.000 0.714 206 K HN 0.276 nan 8.250 nan 0.000 0.440 207 T N 0.880 115.566 114.554 0.221 0.000 2.777 207 T HA -0.097 4.255 4.350 0.003 0.000 0.266 207 T C 1.532 176.351 174.700 0.197 0.000 1.040 207 T CA 1.155 63.370 62.100 0.193 0.000 1.141 207 T CB -0.267 68.710 68.868 0.181 0.000 0.868 207 T HN 0.059 nan 8.240 nan 0.000 0.444 208 F N 1.512 121.527 119.950 0.107 0.000 2.134 208 F HA -0.074 4.455 4.527 0.004 0.000 0.299 208 F C 2.728 178.602 175.800 0.122 0.000 1.097 208 F CA 1.056 59.131 58.000 0.125 0.000 1.264 208 F CB -0.511 38.595 39.000 0.178 0.000 1.001 208 F HN 0.166 nan 8.300 nan 0.000 0.479 209 Q N 0.176 120.153 119.800 0.295 0.000 2.084 209 Q HA -0.198 4.143 4.340 0.003 0.000 0.202 209 Q C 2.367 178.446 176.000 0.132 0.000 0.978 209 Q CA 1.582 57.488 55.803 0.172 0.000 0.844 209 Q CB -0.273 28.540 28.738 0.124 0.000 0.898 209 Q HN 0.368 nan 8.270 nan 0.000 0.426 210 A N 1.173 124.092 122.820 0.166 0.000 1.883 210 A HA -0.189 4.132 4.320 0.003 0.000 0.217 210 A C 1.972 179.703 177.584 0.244 0.000 1.186 210 A CA 1.507 53.678 52.037 0.222 0.000 0.624 210 A CB -0.634 18.480 19.000 0.190 0.000 0.822 210 A HN 0.476 nan 8.150 nan 0.000 0.444 211 I N -0.516 120.148 120.570 0.157 0.000 2.252 211 I HA -0.172 3.999 4.170 0.003 0.000 0.245 211 I C 2.520 178.743 176.117 0.176 0.000 1.102 211 I CA 1.548 62.938 61.300 0.151 0.000 1.385 211 I CB -1.309 36.698 38.000 0.011 0.000 1.064 211 I HN 0.438 nan 8.210 nan 0.000 0.414 212 R N 1.201 121.788 120.500 0.146 0.000 2.080 212 R HA -0.162 4.179 4.340 0.003 0.000 0.236 212 R C 2.414 178.777 176.300 0.105 0.000 1.137 212 R CA 1.580 57.774 56.100 0.157 0.000 0.943 212 R CB -0.253 30.175 30.300 0.215 0.000 0.846 212 R HN 0.249 nan 8.270 nan 0.000 0.431 213 I N -0.013 120.592 120.570 0.058 0.000 2.208 213 I HA -0.319 3.853 4.170 0.003 0.000 0.245 213 I C 2.301 178.401 176.117 -0.028 0.000 1.097 213 I CA 1.369 62.618 61.300 -0.083 0.000 1.363 213 I CB -0.398 37.424 38.000 -0.298 0.000 1.051 213 I HN 0.292 nan 8.210 nan 0.000 0.413 214 Y N 1.069 121.422 120.300 0.088 0.000 2.163 214 Y HA -0.184 4.368 4.550 0.003 0.000 0.288 214 Y C 2.419 178.376 175.900 0.095 0.000 1.136 214 Y CA 1.397 59.625 58.100 0.213 0.000 1.147 214 Y CB -0.525 38.106 38.460 0.285 0.000 0.987 214 Y HN -0.153 nan 8.280 nan 0.000 0.509 215 V N 1.346 121.242 119.914 -0.030 0.000 2.392 215 V HA -0.316 3.805 4.120 0.003 0.000 0.249 215 V C 1.476 177.480 176.094 -0.150 0.000 1.059 215 V CA 2.344 64.561 62.300 -0.138 0.000 1.051 215 V CB -0.554 31.267 31.823 -0.005 0.000 0.658 215 V HN 0.526 nan 8.190 nan 0.000 0.455 216 N N -0.274 118.375 118.700 -0.085 0.000 2.230 216 N HA 0.117 4.859 4.740 0.003 0.000 0.202 216 N C 0.135 175.579 175.510 -0.110 0.000 1.119 216 N CA -0.097 52.906 53.050 -0.078 0.000 0.851 216 N CB 0.305 38.780 38.487 -0.019 0.000 0.990 216 N HN 0.450 nan 8.380 nan 0.000 0.497 217 R N 1.036 121.455 120.500 -0.135 0.000 3.301 217 R HA -0.203 4.139 4.340 0.003 0.000 0.249 217 R C 0.406 176.652 176.300 -0.089 0.000 0.964 217 R CA 0.474 56.510 56.100 -0.106 0.000 0.653 217 R CB -1.821 28.418 30.300 -0.102 0.000 1.043 217 R HN 0.484 nan 8.270 nan 0.000 0.454 218 E N 0.479 120.610 120.200 -0.114 0.000 2.077 218 E HA -0.157 4.195 4.350 0.003 0.000 0.193 218 E C 1.785 178.351 176.600 -0.057 0.000 0.989 218 E CA 0.954 57.306 56.400 -0.080 0.000 0.800 218 E CB 0.030 29.671 29.700 -0.099 0.000 0.746 218 E HN 0.294 nan 8.360 nan 0.000 0.452 219 L N 1.234 122.366 121.223 -0.152 0.000 2.109 219 L HA -0.126 4.215 4.340 0.003 0.000 0.207 219 L C 2.271 179.156 176.870 0.025 0.000 1.086 219 L CA 1.418 56.210 54.840 -0.080 0.000 0.760 219 L CB -0.906 41.049 42.059 -0.172 0.000 0.910 219 L HN 0.156 nan 8.230 nan 0.000 0.437 220 E N 0.135 120.356 120.200 0.036 0.000 2.031 220 E HA -0.185 4.167 4.350 0.003 0.000 0.193 220 E C 1.887 178.538 176.600 0.086 0.000 0.994 220 E CA 0.886 57.330 56.400 0.073 0.000 0.800 220 E CB -0.359 29.381 29.700 0.067 0.000 0.752 220 E HN 0.478 nan 8.360 nan 0.000 0.447 221 N N 1.244 119.986 118.700 0.071 0.000 2.043 221 N HA -0.170 4.572 4.740 0.003 0.000 0.193 221 N C 2.017 177.715 175.510 0.313 0.000 1.037 221 N CA 0.722 53.853 53.050 0.134 0.000 0.851 221 N CB -0.695 37.783 38.487 -0.014 0.000 1.027 221 N HN 0.079 nan 8.380 nan 0.000 0.422 222 L N 1.702 123.081 121.223 0.260 0.000 2.043 222 L HA -0.197 4.145 4.340 0.003 0.000 0.212 222 L C 1.902 178.871 176.870 0.164 0.000 1.075 222 L CA 1.821 56.782 54.840 0.202 0.000 0.752 222 L CB -0.390 41.723 42.059 0.089 0.000 0.891 222 L HN 0.112 nan 8.230 nan 0.000 0.432 223 K N -0.777 119.695 120.400 0.120 0.000 2.001 223 K HA -0.208 4.114 4.320 0.003 0.000 0.208 223 K C 2.101 178.760 176.600 0.099 0.000 1.048 223 K CA 1.608 57.943 56.287 0.080 0.000 0.932 223 K CB -0.333 32.208 32.500 0.067 0.000 0.715 223 K HN 0.436 nan 8.250 nan 0.000 0.437 224 E N 0.416 120.696 120.200 0.134 0.000 2.085 224 E HA -0.233 4.119 4.350 0.003 0.000 0.194 224 E C 1.890 178.592 176.600 0.170 0.000 0.994 224 E CA 1.133 57.612 56.400 0.132 0.000 0.801 224 E CB -0.082 29.700 29.700 0.137 0.000 0.743 224 E HN 0.207 nan 8.360 nan 0.000 0.453 225 F N 1.326 121.342 119.950 0.110 0.000 2.031 225 F HA -0.153 4.375 4.527 0.002 0.000 0.295 225 F C 2.000 177.823 175.800 0.038 0.000 1.133 225 F CA 1.474 59.539 58.000 0.108 0.000 1.188 225 F CB -0.476 38.613 39.000 0.148 0.000 0.974 225 F HN -0.025 nan 8.300 nan 0.000 0.473 226 L N 0.247 121.446 121.223 -0.039 0.000 2.351 226 L HA -0.268 4.074 4.340 0.003 0.000 0.220 226 L C 2.276 179.049 176.870 -0.161 0.000 1.127 226 L CA 1.245 55.986 54.840 -0.164 0.000 0.786 226 L CB -0.793 41.208 42.059 -0.097 0.000 0.914 226 L HN 0.232 nan 8.230 nan 0.000 0.443 227 K N 0.155 120.491 120.400 -0.107 0.000 1.985 227 K HA -0.129 4.193 4.320 0.003 0.000 0.210 227 K C 1.875 178.414 176.600 -0.102 0.000 1.047 227 K CA 1.136 57.380 56.287 -0.072 0.000 0.932 227 K CB -0.030 32.455 32.500 -0.025 0.000 0.716 227 K HN 0.127 nan 8.250 nan 0.000 0.439 228 K N 0.206 120.521 120.400 -0.141 0.000 2.393 228 K HA 0.176 4.498 4.320 0.003 0.000 0.193 228 K C 1.882 178.342 176.600 -0.232 0.000 1.026 228 K CA 0.464 56.668 56.287 -0.138 0.000 1.064 228 K CB 0.349 32.800 32.500 -0.082 0.000 0.833 228 K HN 0.120 nan 8.250 nan 0.000 0.521 229 A N 2.800 125.353 122.820 -0.444 0.000 1.940 229 A HA -0.288 4.033 4.320 0.003 0.000 0.221 229 A C 2.123 179.562 177.584 -0.242 0.000 1.190 229 A CA 2.275 53.958 52.037 -0.589 0.000 0.647 229 A CB -0.543 17.978 19.000 -0.798 0.000 0.821 229 A HN 0.598 nan 8.150 nan 0.000 0.457 230 E N -0.361 119.754 120.200 -0.141 0.000 2.204 230 E HA -0.194 4.158 4.350 0.003 0.000 0.195 230 E C 0.285 176.848 176.600 -0.061 0.000 0.990 230 E CA 1.124 57.483 56.400 -0.069 0.000 0.821 230 E CB -0.517 29.163 29.700 -0.033 0.000 0.750 230 E HN 0.565 nan 8.360 nan 0.000 0.477 231 D N 0.674 121.031 120.400 -0.071 0.000 2.332 231 D HA 0.037 4.679 4.640 0.003 0.000 0.244 231 D C 1.015 177.291 176.300 -0.041 0.000 1.136 231 D CA 0.517 54.487 54.000 -0.049 0.000 0.884 231 D CB 0.317 41.089 40.800 -0.046 0.000 0.906 231 D HN 0.343 nan 8.370 nan 0.000 0.520 232 L N -0.236 120.961 121.223 -0.043 0.000 3.135 232 L HA 0.161 4.503 4.340 0.003 0.000 0.279 232 L C -0.336 176.529 176.870 -0.009 0.000 1.200 232 L CA -0.018 54.811 54.840 -0.018 0.000 1.016 232 L CB 0.963 43.020 42.059 -0.002 0.000 1.391 232 L HN -0.131 nan 8.230 nan 0.000 0.588 233 L N 0.838 122.049 121.223 -0.019 0.000 2.322 233 L HA 0.423 4.765 4.340 0.003 0.000 0.281 233 L C -0.024 176.836 176.870 -0.016 0.000 1.014 233 L CA -0.119 54.712 54.840 -0.015 0.000 0.815 233 L CB 1.358 43.403 42.059 -0.024 0.000 1.247 233 L HN 0.088 nan 8.230 nan 0.000 0.421 234 N N 3.411 122.105 118.700 -0.011 0.000 2.399 234 N HA 0.218 4.960 4.740 0.003 0.000 0.250 234 N C -2.240 173.261 175.510 -0.014 0.000 1.272 234 N CA -1.210 51.833 53.050 -0.011 0.000 0.928 234 N CB 0.337 38.820 38.487 -0.006 0.000 1.158 234 N HN 0.273 nan 8.380 nan 0.000 0.463 235 P HA 0.055 nan 4.420 nan 0.000 0.254 235 P C 0.597 177.888 177.300 -0.015 0.000 1.186 235 P CA 0.844 63.935 63.100 -0.015 0.000 0.868 235 P CB -0.184 31.509 31.700 -0.012 0.000 0.856 236 G N 2.436 111.224 108.800 -0.020 0.000 2.231 236 G HA2 -0.129 3.833 3.960 0.003 0.000 0.206 236 G HA3 -0.129 3.833 3.960 0.003 0.000 0.206 236 G C 0.615 175.501 174.900 -0.023 0.000 0.996 236 G CA -0.360 44.728 45.100 -0.020 0.000 0.645 236 G HN 0.812 nan 8.290 nan 0.000 0.498 237 G N 0.066 108.852 108.800 -0.023 0.000 2.554 237 G HA2 0.652 4.613 3.960 0.003 0.000 0.238 237 G HA3 0.652 4.613 3.960 0.003 0.000 0.238 237 G C 0.043 174.919 174.900 -0.039 0.000 1.259 237 G CA 1.250 46.336 45.100 -0.023 0.000 0.843 237 G HN 1.540 nan 8.290 nan 0.000 0.582 238 R N 0.909 121.387 120.500 -0.036 0.000 2.561 238 R HA 0.707 5.048 4.340 0.003 0.000 0.297 238 R C -0.723 175.541 176.300 -0.060 0.000 0.969 238 R CA -0.777 55.288 56.100 -0.059 0.000 0.879 238 R CB 1.365 31.648 30.300 -0.029 0.000 1.178 238 R HN 0.920 nan 8.270 nan 0.000 0.445 239 I N 2.137 122.640 120.570 -0.112 0.000 2.404 239 I HA 0.728 4.899 4.170 0.003 0.000 0.293 239 I C -1.121 174.930 176.117 -0.110 0.000 0.992 239 I CA -0.978 60.281 61.300 -0.068 0.000 1.149 239 I CB 1.932 39.922 38.000 -0.017 0.000 1.315 239 I HN 0.421 nan 8.210 nan 0.000 0.446 240 V N 7.553 127.431 119.914 -0.061 0.000 2.540 240 V HA 0.514 4.636 4.120 0.003 0.000 0.302 240 V C -0.484 175.577 176.094 -0.054 0.000 1.035 240 V CA -0.588 61.642 62.300 -0.117 0.000 0.873 240 V CB 1.868 33.598 31.823 -0.155 0.000 0.992 240 V HN 0.493 nan 8.190 nan 0.000 0.428 241 V N 5.796 125.677 119.914 -0.056 0.000 2.588 241 V HA 0.559 4.681 4.120 0.003 0.000 0.304 241 V C -0.493 175.525 176.094 -0.127 0.000 1.042 241 V CA -0.449 61.820 62.300 -0.052 0.000 0.877 241 V CB 2.107 33.932 31.823 0.002 0.000 0.996 241 V HN 0.703 nan 8.190 nan 0.000 0.425 242 I N 4.132 124.611 120.570 -0.151 0.000 2.378 242 I HA 0.622 4.794 4.170 0.003 0.000 0.291 242 I C 0.101 175.956 176.117 -0.437 0.000 0.992 242 I CA -0.118 61.017 61.300 -0.274 0.000 1.154 242 I CB 2.029 39.903 38.000 -0.210 0.000 1.315 242 I HN 0.744 nan 8.210 nan 0.000 0.448 243 S N 4.295 119.663 115.700 -0.553 0.000 2.599 243 S HA 0.672 5.144 4.470 0.003 0.000 0.294 243 S C -0.566 173.587 174.600 -0.746 0.000 1.094 243 S CA -0.616 57.267 58.200 -0.529 0.000 0.931 243 S CB 1.789 64.868 63.200 -0.203 0.000 1.093 243 S HN 0.438 nan 8.310 nan 0.000 0.488 244 F N -0.095 119.893 119.950 0.063 0.000 2.791 244 F HA 0.402 4.928 4.527 -0.000 0.000 0.316 244 F C 0.147 176.025 175.800 0.130 0.000 1.134 244 F CA -0.451 57.591 58.000 0.071 0.000 1.222 244 F CB 0.253 39.286 39.000 0.055 0.000 1.034 244 F HN 0.778 nan 8.300 nan 0.000 0.516 245 H N -0.694 118.429 119.070 0.089 0.000 2.759 245 H HA 0.349 4.907 4.556 0.003 0.000 0.354 245 H C 0.960 176.303 175.328 0.025 0.000 1.074 245 H CA -0.556 55.532 56.048 0.068 0.000 1.226 245 H CB 1.818 31.615 29.762 0.059 0.000 1.648 245 H HN -0.011 nan 8.280 nan 0.000 0.529 246 S N 4.095 119.537 115.700 -0.429 0.000 2.359 246 S HA -0.209 4.263 4.470 0.003 0.000 0.224 246 S C 1.942 176.329 174.600 -0.356 0.000 1.035 246 S CA 1.458 59.462 58.200 -0.327 0.000 1.018 246 S CB -0.351 62.694 63.200 -0.259 0.000 0.876 246 S HN 0.530 nan 8.310 nan 0.000 0.448 247 L N 1.965 122.796 121.223 -0.654 0.000 2.083 247 L HA -0.006 4.336 4.340 0.003 0.000 0.209 247 L C 2.401 179.265 176.870 -0.010 0.000 1.083 247 L CA 1.880 56.596 54.840 -0.207 0.000 0.752 247 L CB -0.828 41.258 42.059 0.046 0.000 0.899 247 L HN 0.390 nan 8.230 nan 0.000 0.433 248 E N -0.844 119.408 120.200 0.087 0.000 2.046 248 E HA -0.241 4.111 4.350 0.003 0.000 0.190 248 E C 1.803 178.385 176.600 -0.030 0.000 0.982 248 E CA 1.203 57.648 56.400 0.075 0.000 0.800 248 E CB -0.149 29.623 29.700 0.120 0.000 0.756 248 E HN 0.560 nan 8.360 nan 0.000 0.449 249 D N 0.714 121.079 120.400 -0.059 0.000 2.106 249 D HA -0.172 4.470 4.640 0.003 0.000 0.191 249 D C 1.941 178.192 176.300 -0.082 0.000 0.997 249 D CA 1.280 55.231 54.000 -0.082 0.000 0.834 249 D CB 0.110 40.861 40.800 -0.081 0.000 0.956 249 D HN -0.032 nan 8.370 nan 0.000 0.448 250 R N -0.202 120.254 120.500 -0.074 0.000 2.105 250 R HA -0.101 4.241 4.340 0.003 0.000 0.239 250 R C 2.562 178.819 176.300 -0.072 0.000 1.135 250 R CA 1.085 57.147 56.100 -0.062 0.000 0.967 250 R CB -0.346 29.924 30.300 -0.050 0.000 0.861 250 R HN 0.373 nan 8.270 nan 0.000 0.442 251 I N 0.184 120.713 120.570 -0.069 0.000 2.142 251 I HA -0.272 3.900 4.170 0.003 0.000 0.240 251 I C 2.278 178.289 176.117 -0.177 0.000 1.078 251 I CA 1.306 62.556 61.300 -0.084 0.000 1.343 251 I CB -0.321 37.651 38.000 -0.047 0.000 1.046 251 I HN -0.008 nan 8.210 nan 0.000 0.405 252 V N 1.031 120.814 119.914 -0.218 0.000 2.343 252 V HA -0.309 3.812 4.120 0.003 0.000 0.247 252 V C 2.521 178.348 176.094 -0.445 0.000 1.051 252 V CA 1.936 63.985 62.300 -0.419 0.000 1.036 252 V CB -0.797 30.851 31.823 -0.291 0.000 0.654 252 V HN 0.428 nan 8.190 nan 0.000 0.451 253 K N 0.476 120.759 120.400 -0.195 0.000 2.001 253 K HA -0.255 4.067 4.320 0.003 0.000 0.214 253 K C 2.068 178.618 176.600 -0.082 0.000 1.050 253 K CA 2.250 58.487 56.287 -0.083 0.000 0.934 253 K CB -0.212 32.261 32.500 -0.046 0.000 0.718 253 K HN 0.568 nan 8.250 nan 0.000 0.443 254 E N -0.418 119.725 120.200 -0.096 0.000 2.347 254 E HA -0.086 4.266 4.350 0.003 0.000 0.196 254 E C 1.762 178.305 176.600 -0.095 0.000 1.008 254 E CA 1.024 57.384 56.400 -0.066 0.000 0.852 254 E CB 0.146 29.817 29.700 -0.048 0.000 0.783 254 E HN 0.389 nan 8.360 nan 0.000 0.505 255 T N 0.696 115.121 114.554 -0.215 0.000 2.732 255 T HA -0.095 4.257 4.350 0.003 0.000 0.261 255 T C 1.338 175.957 174.700 -0.134 0.000 1.040 255 T CA 0.998 62.946 62.100 -0.255 0.000 1.145 255 T CB -0.184 68.395 68.868 -0.482 0.000 0.866 255 T HN 0.101 nan 8.240 nan 0.000 0.427 256 F N 1.197 121.130 119.950 -0.028 0.000 2.206 256 F HA 0.229 4.757 4.527 0.002 0.000 0.298 256 F C 2.469 178.256 175.800 -0.021 0.000 1.090 256 F CA 0.142 58.124 58.000 -0.029 0.000 1.323 256 F CB -0.727 38.252 39.000 -0.035 0.000 1.028 256 F HN -0.029 nan 8.300 nan 0.000 0.492 257 R N 0.375 120.964 120.500 0.148 0.000 2.193 257 R HA -0.103 4.239 4.340 0.003 0.000 0.229 257 R C 0.996 177.327 176.300 0.053 0.000 1.110 257 R CA 1.175 57.324 56.100 0.082 0.000 0.988 257 R CB -0.156 30.172 30.300 0.046 0.000 0.871 257 R HN 0.222 nan 8.270 nan 0.000 0.458 258 N N -0.658 118.067 118.700 0.043 0.000 2.184 258 N HA -0.008 4.734 4.740 0.003 0.000 0.206 258 N C -0.455 175.075 175.510 0.033 0.000 1.151 258 N CA 0.070 53.136 53.050 0.026 0.000 0.878 258 N CB 1.076 39.567 38.487 0.007 0.000 1.014 258 N HN -0.040 nan 8.380 nan 0.000 0.512 259 S N 0.515 116.252 115.700 0.061 0.000 2.584 259 S HA 0.240 4.712 4.470 0.003 0.000 0.273 259 S C 1.130 175.756 174.600 0.043 0.000 1.311 259 S CA -0.210 58.027 58.200 0.061 0.000 1.034 259 S CB 1.095 64.365 63.200 0.117 0.000 0.939 259 S HN -0.053 nan 8.310 nan 0.000 0.513 260 K N 3.096 123.512 120.400 0.025 0.000 2.313 260 K HA 0.200 4.522 4.320 0.003 0.000 0.197 260 K C 1.135 177.739 176.600 0.007 0.000 1.061 260 K CA 0.699 56.994 56.287 0.014 0.000 0.980 260 K CB -0.029 32.476 32.500 0.008 0.000 0.888 260 K HN 0.582 nan 8.250 nan 0.000 0.502 261 K N 0.603 121.006 120.400 0.006 0.000 2.404 261 K HA 0.215 4.536 4.320 0.003 0.000 0.194 261 K C 0.212 176.805 176.600 -0.012 0.000 1.023 261 K CA 0.118 56.402 56.287 -0.005 0.000 1.094 261 K CB 0.406 32.901 32.500 -0.009 0.000 0.841 261 K HN -0.051 nan 8.250 nan 0.000 0.523 262 L N 1.763 122.986 121.223 -0.000 0.000 2.325 262 L HA 0.376 4.717 4.340 0.003 0.000 0.281 262 L C -0.418 176.429 176.870 -0.038 0.000 1.004 262 L CA -0.793 54.029 54.840 -0.030 0.000 0.823 262 L CB 1.673 43.742 42.059 0.017 0.000 1.236 262 L HN -0.082 nan 8.230 nan 0.000 0.415 263 R N 4.006 124.461 120.500 -0.075 0.000 2.202 263 R HA 0.477 4.819 4.340 0.003 0.000 0.334 263 R C -0.352 175.892 176.300 -0.094 0.000 1.036 263 R CA -0.602 55.464 56.100 -0.057 0.000 0.878 263 R CB 1.051 31.324 30.300 -0.045 0.000 1.067 263 R HN 0.521 nan 8.270 nan 0.000 0.457 264 I N 3.953 124.494 120.570 -0.048 0.000 2.815 264 I HA -0.163 4.009 4.170 0.003 0.000 0.291 264 I C 1.176 177.273 176.117 -0.034 0.000 1.209 264 I CA 0.586 61.860 61.300 -0.044 0.000 1.431 264 I CB 0.442 38.463 38.000 0.035 0.000 1.351 264 I HN 0.597 nan 8.210 nan 0.000 0.585 265 L N 4.275 125.480 121.223 -0.029 0.000 2.906 265 L HA 0.241 4.583 4.340 0.003 0.000 0.255 265 L C 0.299 177.248 176.870 0.132 0.000 1.166 265 L CA 0.235 55.109 54.840 0.057 0.000 0.977 265 L CB 0.473 42.599 42.059 0.113 0.000 1.313 265 L HN 0.730 nan 8.230 nan 0.000 0.549 266 T N -1.097 113.507 114.554 0.084 0.000 4.128 266 T HA 0.108 4.460 4.350 0.003 0.000 0.376 266 T C 0.211 174.951 174.700 0.066 0.000 1.109 266 T CA -0.389 61.770 62.100 0.098 0.000 1.087 266 T CB 1.038 69.988 68.868 0.137 0.000 1.190 266 T HN 0.008 nan 8.240 nan 0.000 0.473 267 E N 2.341 122.574 120.200 0.055 0.000 2.299 267 E HA 0.060 4.412 4.350 0.003 0.000 0.193 267 E C 0.781 177.403 176.600 0.036 0.000 0.998 267 E CA 0.551 56.977 56.400 0.044 0.000 0.851 267 E CB 0.265 29.985 29.700 0.034 0.000 0.795 267 E HN 0.663 nan 8.360 nan 0.000 0.492 268 K N 1.067 121.491 120.400 0.040 0.000 2.244 268 K HA 0.459 4.780 4.320 0.003 0.000 0.260 268 K C -3.002 173.616 176.600 0.031 0.000 0.951 268 K CA -2.650 53.656 56.287 0.031 0.000 0.826 268 K CB 1.371 33.890 32.500 0.032 0.000 1.108 268 K HN -0.343 nan 8.250 nan 0.000 0.433 269 P HA -0.038 nan 4.420 nan 0.000 0.261 269 P C -0.547 176.764 177.300 0.018 0.000 1.183 269 P CA -0.184 62.916 63.100 0.001 0.000 0.761 269 P CB 0.412 32.106 31.700 -0.010 0.000 0.785 270 V N 6.011 125.936 119.914 0.018 0.000 2.372 270 V HA 0.174 4.296 4.120 0.003 0.000 0.261 270 V C 1.088 177.206 176.094 0.040 0.000 1.055 270 V CA -0.013 62.323 62.300 0.060 0.000 0.930 270 V CB -0.258 31.645 31.823 0.133 0.000 1.031 270 V HN 0.486 nan 8.190 nan 0.000 0.479 271 R N 4.346 124.873 120.500 0.044 0.000 2.527 271 R HA 0.729 5.071 4.340 0.003 0.000 0.243 271 R C -1.489 174.843 176.300 0.054 0.000 1.206 271 R CA -0.331 55.796 56.100 0.045 0.000 1.134 271 R CB 0.279 30.604 30.300 0.042 0.000 1.347 271 R HN 0.593 nan 8.270 nan 0.000 0.580 272 P HA 0.376 nan 4.420 nan 0.000 0.352 272 P C -1.377 175.948 177.300 0.042 0.000 1.201 272 P CA -0.356 62.776 63.100 0.053 0.000 0.780 272 P CB 1.554 33.291 31.700 0.061 0.000 1.573 282 R N 1.493 121.964 120.500 -0.049 0.000 2.171 282 R HA 0.223 4.565 4.340 0.003 0.000 0.232 282 R C 1.291 177.527 176.300 -0.108 0.000 1.116 282 R CA 1.980 58.031 56.100 -0.081 0.000 0.901 282 R CB -1.743 28.497 30.300 -0.099 0.000 0.850 282 R HN 0.441 nan 8.270 nan 0.000 0.431 283 A N -0.579 122.200 122.820 -0.068 0.000 2.260 283 A HA 0.650 4.972 4.320 0.003 0.000 0.308 283 A C 1.124 178.730 177.584 0.037 0.000 1.254 283 A CA 0.367 52.380 52.037 -0.041 0.000 0.874 283 A CB 1.054 20.122 19.000 0.113 0.000 1.153 283 A HN 1.048 nan 8.150 nan 0.000 0.527 284 R N 1.342 121.866 120.500 0.040 0.000 2.171 284 R HA 0.304 4.646 4.340 0.003 0.000 0.171 284 R C 1.465 177.854 176.300 0.147 0.000 1.662 284 R CA 1.118 57.263 56.100 0.074 0.000 1.323 284 R CB -1.196 29.125 30.300 0.036 0.000 1.180 284 R HN 1.437 nan 8.270 nan 0.000 0.474 285 S N 0.961 116.766 115.700 0.176 0.000 3.593 285 S HA 0.368 4.840 4.470 0.003 0.000 0.224 285 S C 0.688 175.505 174.600 0.361 0.000 1.333 285 S CA -0.046 58.282 58.200 0.214 0.000 1.164 285 S CB -0.879 62.430 63.200 0.182 0.000 1.281 285 S HN 0.903 nan 8.310 nan 0.000 0.457 286 G N 0.587 109.594 108.800 0.345 0.000 2.332 286 G HA2 0.599 4.561 3.960 0.003 0.000 0.310 286 G HA3 0.599 4.561 3.960 0.003 0.000 0.310 286 G C -0.158 174.720 174.900 -0.037 0.000 1.123 286 G CA -0.967 44.238 45.100 0.175 0.000 0.873 286 G HN 0.864 nan 8.290 nan 0.000 0.460 287 R N 2.302 122.684 120.500 -0.197 0.000 2.532 287 R HA 0.793 5.135 4.340 0.003 0.000 0.295 287 R C -1.143 175.050 176.300 -0.178 0.000 0.968 287 R CA -0.821 55.197 56.100 -0.136 0.000 0.916 287 R CB 1.624 31.852 30.300 -0.120 0.000 1.124 287 R HN 0.641 nan 8.270 nan 0.000 0.463 288 L N 2.297 123.442 121.223 -0.131 0.000 2.385 288 L HA 0.740 5.082 4.340 0.003 0.000 0.273 288 L C -0.766 175.958 176.870 -0.243 0.000 0.990 288 L CA -0.708 54.016 54.840 -0.193 0.000 0.821 288 L CB 1.854 43.819 42.059 -0.157 0.000 1.279 288 L HN 0.965 nan 8.230 nan 0.000 0.412 289 R N 2.975 123.298 120.500 -0.294 0.000 2.740 289 R HA 0.913 5.255 4.340 0.003 0.000 0.273 289 R C -1.474 174.612 176.300 -0.357 0.000 0.998 289 R CA -0.715 55.237 56.100 -0.247 0.000 0.900 289 R CB 2.426 32.743 30.300 0.029 0.000 1.223 289 R HN 0.787 nan 8.270 nan 0.000 0.466 290 A N 0.773 123.348 122.820 -0.408 0.000 2.612 290 A HA 0.890 5.212 4.320 0.003 0.000 0.293 290 A C -1.881 175.415 177.584 -0.481 0.000 1.075 290 A CA -0.420 51.349 52.037 -0.446 0.000 0.680 290 A CB 2.088 20.798 19.000 -0.484 0.000 1.279 290 A HN 0.760 nan 8.150 nan 0.000 0.411 291 A N -0.393 122.073 122.820 -0.591 0.000 2.572 291 A HA 0.946 5.267 4.320 0.003 0.000 0.295 291 A C -0.380 177.019 177.584 -0.309 0.000 1.072 291 A CA 0.498 52.212 52.037 -0.539 0.000 0.691 291 A CB 0.941 19.336 19.000 -1.007 0.000 1.291 291 A HN 2.172 nan 8.150 nan 0.000 0.404 292 E N 0.000 120.088 120.200 -0.186 0.000 2.725 292 E HA 0.000 4.352 4.350 0.003 0.000 0.291 292 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 292 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440