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 2r31_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMSEWKARRF WASVGIHKEE GGWAVLLDER PLRTPGKQPL RLPTEALALA DATA SEQUENCE IAEEWQAVQE VIDPNAMPLT RSANSAIEKV APQFDAVAAM LGDYGGTDLL DATA SEQUENCE SYRADAPEAL VRAQAEGWDP LIDWAATELR APLRITHGVI PVPQDPVVLL DATA SEQUENCE KLRAEVASLD PFGLTALHDL VTLPGSLILG LAVIRGRIDA PTAHALSRID DATA SEQUENCE EEFQAERWGR DEEAEAQAAS RLAAMRDSER FWHLTR 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.341 175.328 0.022 0.000 0.993 3 H CA 0.000 56.053 56.048 0.008 0.000 1.023 3 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 4 M N 1.382 120.981 119.600 -0.001 0.000 2.484 4 M HA 0.340 2.955 4.480 -3.109 0.000 0.307 4 M C 1.156 177.535 176.300 0.131 0.000 1.149 4 M CA 0.320 55.613 55.300 -0.011 0.000 0.972 4 M CB 0.332 32.889 32.600 -0.072 0.000 1.400 4 M HN 0.095 nan 8.290 nan 0.000 0.508 5 S N 1.442 117.196 115.700 0.090 0.000 2.359 5 S HA -0.203 2.402 4.470 -3.109 0.000 0.223 5 S C 1.537 176.213 174.600 0.128 0.000 1.039 5 S CA 1.977 60.241 58.200 0.107 0.000 1.042 5 S CB -0.679 62.563 63.200 0.071 0.000 0.915 5 S HN 0.723 nan 8.310 nan 0.000 0.439 6 E N 0.060 120.319 120.200 0.098 0.000 2.150 6 E HA -0.099 2.386 4.350 -3.109 0.000 0.193 6 E C 1.675 178.363 176.600 0.147 0.000 0.985 6 E CA 0.974 57.430 56.400 0.093 0.000 0.814 6 E CB -0.267 29.462 29.700 0.047 0.000 0.752 6 E HN 0.790 nan 8.360 nan 0.000 0.466 7 W N 2.177 123.466 121.300 -0.017 0.000 2.338 7 W HA -0.197 2.598 4.660 -3.108 0.000 0.304 7 W C 1.726 178.276 176.519 0.051 0.000 1.212 7 W CA 1.503 58.850 57.345 0.004 0.000 1.264 7 W CB 0.164 29.611 29.460 -0.021 0.000 1.142 7 W HN -0.146 nan 8.180 nan 0.000 0.512 8 K N -0.351 120.259 120.400 0.349 0.000 2.211 8 K HA -0.051 2.404 4.320 -3.109 0.000 0.203 8 K C 1.856 178.530 176.600 0.124 0.000 1.050 8 K CA 1.128 57.534 56.287 0.199 0.000 0.945 8 K CB -0.371 32.283 32.500 0.257 0.000 0.732 8 K HN 0.150 nan 8.250 nan 0.000 0.451 9 A N 2.239 125.141 122.820 0.138 0.000 2.337 9 A HA -0.006 2.449 4.320 -3.109 0.000 0.227 9 A C 0.627 178.286 177.584 0.125 0.000 1.259 9 A CA -0.294 51.840 52.037 0.162 0.000 0.870 9 A CB -0.453 18.618 19.000 0.119 0.000 0.927 9 A HN 0.260 nan 8.150 nan 0.000 0.497 10 R N -0.399 120.125 120.500 0.040 0.000 2.726 10 R HA 0.271 2.746 4.340 -3.109 0.000 0.272 10 R C 0.065 176.303 176.300 -0.103 0.000 1.097 10 R CA -0.658 55.400 56.100 -0.069 0.000 1.198 10 R CB 0.362 30.539 30.300 -0.205 0.000 1.114 10 R HN 0.166 nan 8.270 nan 0.000 0.550 11 R N 1.910 122.169 120.500 -0.401 0.000 2.429 11 R HA 0.040 2.515 4.340 -3.109 0.000 0.302 11 R C -0.041 175.795 176.300 -0.773 0.000 1.268 11 R CA -0.253 55.203 56.100 -1.072 0.000 1.090 11 R CB -0.079 29.562 30.300 -1.097 0.000 1.102 11 R HN 0.749 nan 8.270 nan 0.000 0.522 12 F N 2.067 121.748 119.950 -0.447 0.000 2.765 12 F HA 0.284 2.946 4.527 -3.109 0.000 0.302 12 F C -0.417 175.375 175.800 -0.013 0.000 1.111 12 F CA -1.391 56.504 58.000 -0.176 0.000 1.359 12 F CB -0.183 38.765 39.000 -0.086 0.000 1.097 12 F HN 0.232 nan 8.300 nan 0.000 0.577 13 W N -0.478 120.596 121.300 -0.377 0.000 2.639 13 W HA 0.826 3.621 4.660 -3.108 0.000 0.347 13 W C 0.329 176.782 176.519 -0.110 0.000 1.067 13 W CA -0.879 56.334 57.345 -0.220 0.000 1.218 13 W CB 1.119 30.381 29.460 -0.330 0.000 1.393 13 W HN -0.133 nan 8.180 nan 0.000 0.557 14 A N 1.372 124.243 122.820 0.086 0.000 1.887 14 A HA 0.334 2.789 4.320 -3.109 0.000 0.210 14 A C 0.708 178.370 177.584 0.129 0.000 1.221 14 A CA 0.821 52.874 52.037 0.027 0.000 0.635 14 A CB -0.728 18.290 19.000 0.029 0.000 0.881 14 A HN 0.525 nan 8.150 nan 0.000 0.456 15 S N -1.491 114.326 115.700 0.194 0.000 2.648 15 S HA 0.658 3.263 4.470 -3.109 0.000 0.305 15 S C -0.941 173.772 174.600 0.189 0.000 1.094 15 S CA -0.472 57.829 58.200 0.169 0.000 0.983 15 S CB 1.995 65.250 63.200 0.091 0.000 1.101 15 S HN 0.242 nan 8.310 nan 0.000 0.514 16 V N 0.868 120.862 119.914 0.133 0.000 2.709 16 V HA 0.922 3.177 4.120 -3.109 0.000 0.308 16 V C 0.400 176.522 176.094 0.045 0.000 1.062 16 V CA -0.347 61.995 62.300 0.069 0.000 0.901 16 V CB 1.615 33.511 31.823 0.121 0.000 1.003 16 V HN 1.060 nan 8.190 nan 0.000 0.425 17 G N 2.941 111.752 108.800 0.017 0.000 2.682 17 G HA2 0.853 2.948 3.960 -3.109 0.000 0.303 17 G HA3 0.853 2.948 3.960 -3.109 0.000 0.303 17 G C -1.480 173.449 174.900 0.050 0.000 1.341 17 G CA -0.378 44.746 45.100 0.039 0.000 0.784 17 G HN 1.049 nan 8.290 nan 0.000 0.497 18 I N -3.064 117.571 120.570 0.108 0.000 3.042 18 I HA 0.926 3.231 4.170 -3.109 0.000 0.310 18 I C -1.225 175.105 176.117 0.354 0.000 1.117 18 I CA -1.234 60.183 61.300 0.196 0.000 1.003 18 I CB 2.753 40.842 38.000 0.149 0.000 1.228 18 I HN 0.697 nan 8.210 nan 0.000 0.443 19 H N 1.590 120.833 119.070 0.288 0.000 3.123 19 H HA 0.422 3.114 4.556 -3.108 0.000 0.346 19 H C -1.796 173.475 175.328 -0.094 0.000 1.138 19 H CA -0.754 55.373 56.048 0.130 0.000 1.273 19 H CB 1.962 31.734 29.762 0.017 0.000 1.926 19 H HN 0.750 nan 8.280 nan 0.000 0.524 20 K N 3.389 123.067 120.400 -1.202 0.000 2.276 20 K HA 0.218 2.673 4.320 -3.109 0.000 0.285 20 K C -0.463 175.564 176.600 -0.956 0.000 1.062 20 K CA -0.531 54.929 56.287 -1.378 0.000 0.918 20 K CB 0.579 31.960 32.500 -1.865 0.000 1.055 20 K HN 0.553 nan 8.250 nan 0.000 0.477 21 E N 2.004 121.869 120.200 -0.559 0.000 2.254 21 E HA -0.006 2.479 4.350 -3.109 0.000 0.258 21 E C 0.520 176.955 176.600 -0.275 0.000 1.033 21 E CA -0.300 55.920 56.400 -0.300 0.000 0.893 21 E CB 1.388 31.005 29.700 -0.138 0.000 1.204 21 E HN 0.715 nan 8.360 nan 0.000 0.425 22 E N 0.869 120.964 120.200 -0.174 0.000 2.118 22 E HA -0.146 2.339 4.350 -3.109 0.000 0.195 22 E C 1.429 177.948 176.600 -0.134 0.000 0.992 22 E CA 1.410 57.722 56.400 -0.146 0.000 0.804 22 E CB -0.229 29.413 29.700 -0.095 0.000 0.741 22 E HN 0.641 nan 8.360 nan 0.000 0.458 23 G N -0.277 108.457 108.800 -0.110 0.000 2.920 23 G HA2 0.341 2.436 3.960 -3.109 0.000 0.208 23 G HA3 0.341 2.436 3.960 -3.109 0.000 0.208 23 G C 0.469 175.311 174.900 -0.096 0.000 1.159 23 G CA 0.369 45.420 45.100 -0.082 0.000 0.784 23 G HN 0.598 nan 8.290 nan 0.000 0.535 24 G N -1.821 106.885 108.800 -0.156 0.000 2.359 24 G HA2 0.098 2.192 3.960 -3.109 0.000 0.303 24 G HA3 0.098 2.192 3.960 -3.109 0.000 0.303 24 G C -1.388 173.392 174.900 -0.200 0.000 1.293 24 G CA -1.114 43.890 45.100 -0.160 0.000 0.964 24 G HN 0.162 nan 8.290 nan 0.000 0.531 25 W N 0.870 122.087 121.300 -0.137 0.000 2.238 25 W HA 0.594 3.389 4.660 -3.109 0.000 0.321 25 W C 0.709 177.179 176.519 -0.082 0.000 1.293 25 W CA 0.934 58.207 57.345 -0.120 0.000 1.204 25 W CB 1.288 30.678 29.460 -0.116 0.000 1.167 25 W HN 0.876 nan 8.180 nan 0.000 0.553 26 A N 2.409 125.327 122.820 0.164 0.000 2.320 26 A HA 0.785 3.240 4.320 -3.109 0.000 0.334 26 A C -1.174 176.474 177.584 0.107 0.000 1.147 26 A CA -0.739 51.355 52.037 0.096 0.000 0.820 26 A CB 0.950 19.986 19.000 0.060 0.000 1.218 26 A HN 0.407 nan 8.150 nan 0.000 0.482 27 V N 2.618 122.530 119.914 -0.002 0.000 2.370 27 V HA 0.351 2.606 4.120 -3.109 0.000 0.283 27 V C -0.363 175.636 176.094 -0.157 0.000 1.023 27 V CA -0.190 62.066 62.300 -0.073 0.000 0.857 27 V CB 1.015 32.749 31.823 -0.149 0.000 0.985 27 V HN 0.693 nan 8.190 nan 0.000 0.443 28 L N 6.193 127.346 121.223 -0.117 0.000 2.296 28 L HA 0.577 3.052 4.340 -3.109 0.000 0.286 28 L C -0.616 176.132 176.870 -0.203 0.000 1.023 28 L CA -0.449 54.311 54.840 -0.133 0.000 0.812 28 L CB 1.397 43.427 42.059 -0.047 0.000 1.223 28 L HN 0.403 nan 8.230 nan 0.000 0.421 29 L N 3.702 124.754 121.223 -0.285 0.000 2.280 29 L HA 0.347 2.822 4.340 -3.109 0.000 0.287 29 L C -0.294 176.517 176.870 -0.099 0.000 1.023 29 L CA -0.634 53.996 54.840 -0.350 0.000 0.819 29 L CB 1.090 42.710 42.059 -0.732 0.000 1.212 29 L HN 0.650 nan 8.230 nan 0.000 0.420 30 D N 2.892 123.307 120.400 0.025 0.000 2.751 30 D HA -0.196 2.579 4.640 -3.109 0.000 0.233 30 D C 0.524 176.836 176.300 0.019 0.000 1.149 30 D CA 1.051 55.090 54.000 0.065 0.000 0.682 30 D CB -0.534 40.343 40.800 0.128 0.000 1.068 30 D HN 0.786 nan 8.370 nan 0.000 0.429 31 E N -2.673 117.520 120.200 -0.013 0.000 3.801 31 E HA -0.277 2.208 4.350 -3.109 0.000 0.319 31 E C 0.519 177.094 176.600 -0.040 0.000 0.784 31 E CA 1.112 57.494 56.400 -0.029 0.000 1.183 31 E CB -1.211 28.476 29.700 -0.022 0.000 1.601 31 E HN 0.688 nan 8.360 nan 0.000 0.441 32 R N 0.973 121.443 120.500 -0.050 0.000 2.387 32 R HA 0.374 2.848 4.340 -3.109 0.000 0.314 32 R C -2.698 173.543 176.300 -0.099 0.000 0.958 32 R CA -2.011 54.056 56.100 -0.055 0.000 0.846 32 R CB 1.337 31.621 30.300 -0.027 0.000 1.147 32 R HN -0.291 nan 8.270 nan 0.000 0.447 33 P HA -0.070 nan 4.420 nan 0.000 0.264 33 P C -0.589 176.615 177.300 -0.160 0.000 1.193 33 P CA -0.315 62.723 63.100 -0.104 0.000 0.763 33 P CB 0.412 32.081 31.700 -0.052 0.000 0.810 34 L N 4.969 126.036 121.223 -0.260 0.000 2.514 34 L HA 0.054 2.529 4.340 -3.109 0.000 0.280 34 L C 0.453 177.207 176.870 -0.193 0.000 1.223 34 L CA 0.960 55.587 54.840 -0.355 0.000 0.864 34 L CB -0.136 41.579 42.059 -0.573 0.000 1.118 34 L HN 0.352 nan 8.230 nan 0.000 0.494 35 R N 1.782 122.190 120.500 -0.153 0.000 2.828 35 R HA 0.541 3.016 4.340 -3.109 0.000 0.264 35 R C -0.216 176.062 176.300 -0.037 0.000 1.022 35 R CA -0.343 55.718 56.100 -0.066 0.000 1.021 35 R CB 1.326 31.605 30.300 -0.035 0.000 1.163 35 R HN 0.798 nan 8.270 nan 0.000 0.494 36 T N -1.662 112.895 114.554 0.005 0.000 2.766 36 T HA 0.126 2.611 4.350 -3.109 0.000 0.295 36 T C -1.790 172.932 174.700 0.037 0.000 1.024 36 T CA -1.316 60.803 62.100 0.031 0.000 1.018 36 T CB 0.656 69.545 68.868 0.035 0.000 1.002 36 T HN 0.237 nan 8.240 nan 0.000 0.532 37 P HA 0.075 nan 4.420 nan 0.000 0.218 37 P C 1.468 178.792 177.300 0.039 0.000 1.148 37 P CA 1.024 64.157 63.100 0.055 0.000 0.822 37 P CB -0.358 31.376 31.700 0.057 0.000 0.784 38 G N -0.902 107.916 108.800 0.030 0.000 3.026 38 G HA2 -0.061 2.034 3.960 -3.109 0.000 0.208 38 G HA3 -0.061 2.034 3.960 -3.109 0.000 0.208 38 G C 0.380 175.292 174.900 0.021 0.000 1.169 38 G CA -0.122 44.992 45.100 0.023 0.000 0.788 38 G HN 0.162 nan 8.290 nan 0.000 0.533 39 K N -1.252 119.160 120.400 0.020 0.000 3.339 39 K HA -0.166 2.288 4.320 -3.109 0.000 0.299 39 K C 0.203 176.809 176.600 0.011 0.000 1.270 39 K CA 0.550 56.846 56.287 0.014 0.000 0.875 39 K CB -1.225 31.283 32.500 0.014 0.000 1.298 39 K HN 0.534 nan 8.250 nan 0.000 0.485 40 Q N 0.633 120.442 119.800 0.016 0.000 2.299 40 Q HA 0.223 2.698 4.340 -3.109 0.000 0.246 40 Q C -2.440 173.571 176.000 0.017 0.000 0.935 40 Q CA -2.027 53.787 55.803 0.019 0.000 0.887 40 Q CB 0.635 29.390 28.738 0.027 0.000 1.223 40 Q HN -0.077 nan 8.270 nan 0.000 0.439 41 P HA -0.061 nan 4.420 nan 0.000 0.265 41 P C -1.054 176.267 177.300 0.034 0.000 1.193 41 P CA 0.181 63.289 63.100 0.014 0.000 0.765 41 P CB 0.349 32.057 31.700 0.012 0.000 0.823 42 L N 4.980 126.216 121.223 0.022 0.000 2.255 42 L HA 0.402 2.877 4.340 -3.109 0.000 0.289 42 L C -0.157 176.753 176.870 0.066 0.000 1.046 42 L CA -0.133 54.742 54.840 0.058 0.000 0.816 42 L CB 0.114 42.189 42.059 0.026 0.000 1.197 42 L HN 0.215 nan 8.230 nan 0.000 0.427 43 R N 6.194 126.758 120.500 0.106 0.000 2.575 43 R HA 0.603 3.078 4.340 -3.109 0.000 0.293 43 R C -1.392 174.949 176.300 0.068 0.000 0.983 43 R CA -0.630 55.512 56.100 0.070 0.000 0.887 43 R CB 1.967 32.285 30.300 0.030 0.000 1.184 43 R HN 0.654 nan 8.270 nan 0.000 0.445 44 L N 3.837 125.065 121.223 0.009 0.000 2.342 44 L HA 0.533 3.007 4.340 -3.109 0.000 0.271 44 L C -1.346 175.386 176.870 -0.229 0.000 1.008 44 L CA -1.954 52.782 54.840 -0.174 0.000 0.818 44 L CB 2.432 44.476 42.059 -0.025 0.000 1.296 44 L HN 0.290 nan 8.230 nan 0.000 0.427 45 P HA 0.020 nan 4.420 nan 0.000 0.231 45 P C 0.218 177.451 177.300 -0.112 0.000 1.168 45 P CA 0.673 63.572 63.100 -0.335 0.000 0.779 45 P CB 0.587 31.975 31.700 -0.520 0.000 0.844 46 T N -0.602 113.872 114.554 -0.134 0.000 2.916 46 T HA 0.111 2.596 4.350 -3.109 0.000 0.305 46 T C 0.703 175.110 174.700 -0.488 0.000 1.119 46 T CA -0.449 61.552 62.100 -0.165 0.000 1.008 46 T CB 2.600 71.334 68.868 -0.223 0.000 1.129 46 T HN -0.086 nan 8.240 nan 0.000 0.480 47 E N 1.550 121.293 120.200 -0.762 0.000 2.085 47 E HA -0.179 2.306 4.350 -3.109 0.000 0.194 47 E C 2.085 178.289 176.600 -0.660 0.000 0.994 47 E CA 1.496 57.138 56.400 -1.264 0.000 0.801 47 E CB -0.063 29.063 29.700 -0.957 0.000 0.743 47 E HN 0.688 nan 8.360 nan 0.000 0.453 48 A N 1.049 123.632 122.820 -0.395 0.000 1.902 48 A HA -0.177 2.278 4.320 -3.109 0.000 0.217 48 A C 2.129 179.584 177.584 -0.214 0.000 1.181 48 A CA 1.332 53.217 52.037 -0.254 0.000 0.623 48 A CB -0.622 18.270 19.000 -0.180 0.000 0.818 48 A HN 0.374 nan 8.150 nan 0.000 0.443 49 L N -0.356 120.730 121.223 -0.227 0.000 2.056 49 L HA 0.004 2.479 4.340 -3.109 0.000 0.207 49 L C 2.663 179.469 176.870 -0.108 0.000 1.078 49 L CA 2.055 56.809 54.840 -0.144 0.000 0.749 49 L CB -0.778 41.179 42.059 -0.171 0.000 0.901 49 L HN 0.338 nan 8.230 nan 0.000 0.433 50 A N -0.405 122.291 122.820 -0.208 0.000 1.883 50 A HA -0.193 2.262 4.320 -3.109 0.000 0.217 50 A C 2.264 179.773 177.584 -0.126 0.000 1.186 50 A CA 2.089 54.035 52.037 -0.151 0.000 0.624 50 A CB -0.951 17.900 19.000 -0.248 0.000 0.822 50 A HN 0.496 nan 8.150 nan 0.000 0.444 51 L N -0.887 120.216 121.223 -0.200 0.000 2.046 51 L HA -0.208 2.267 4.340 -3.109 0.000 0.208 51 L C 3.076 179.920 176.870 -0.043 0.000 1.077 51 L CA 1.152 55.917 54.840 -0.124 0.000 0.747 51 L CB -0.494 41.471 42.059 -0.157 0.000 0.896 51 L HN 0.447 nan 8.230 nan 0.000 0.432 52 A N -0.077 122.723 122.820 -0.033 0.000 1.929 52 A HA -0.115 2.339 4.320 -3.109 0.000 0.216 52 A C 2.212 179.839 177.584 0.072 0.000 1.176 52 A CA 1.216 53.264 52.037 0.018 0.000 0.628 52 A CB -0.531 18.482 19.000 0.021 0.000 0.816 52 A HN 0.343 nan 8.150 nan 0.000 0.444 53 I N -0.307 120.323 120.570 0.101 0.000 2.252 53 I HA -0.243 2.062 4.170 -3.109 0.000 0.245 53 I C 2.974 179.239 176.117 0.248 0.000 1.102 53 I CA 0.917 62.334 61.300 0.196 0.000 1.385 53 I CB -0.333 37.795 38.000 0.213 0.000 1.064 53 I HN 0.354 nan 8.210 nan 0.000 0.414 54 A N 0.662 123.566 122.820 0.141 0.000 1.908 54 A HA -0.264 2.191 4.320 -3.109 0.000 0.218 54 A C 2.164 179.843 177.584 0.158 0.000 1.181 54 A CA 1.914 54.033 52.037 0.136 0.000 0.627 54 A CB -0.651 18.381 19.000 0.053 0.000 0.818 54 A HN 0.464 nan 8.150 nan 0.000 0.445 55 E N -0.319 119.942 120.200 0.102 0.000 2.118 55 E HA -0.215 2.270 4.350 -3.109 0.000 0.195 55 E C 1.998 178.646 176.600 0.080 0.000 0.992 55 E CA 1.378 57.826 56.400 0.079 0.000 0.804 55 E CB -0.199 29.526 29.700 0.042 0.000 0.741 55 E HN 0.752 nan 8.360 nan 0.000 0.458 56 E N -0.152 120.093 120.200 0.076 0.000 2.051 56 E HA -0.196 2.289 4.350 -3.109 0.000 0.192 56 E C 1.762 178.303 176.600 -0.098 0.000 0.991 56 E CA 1.152 57.530 56.400 -0.037 0.000 0.799 56 E CB -0.164 29.482 29.700 -0.090 0.000 0.748 56 E HN 0.389 nan 8.360 nan 0.000 0.449 57 W N 0.899 122.226 121.300 0.045 0.000 2.467 57 W HA -0.092 2.702 4.660 -3.110 0.000 0.275 57 W C 2.508 179.182 176.519 0.259 0.000 1.239 57 W CA 0.521 57.920 57.345 0.090 0.000 1.266 57 W CB -0.082 29.291 29.460 -0.145 0.000 1.112 57 W HN 0.100 nan 8.180 nan 0.000 0.576 58 Q N 0.911 120.906 119.800 0.323 0.000 2.224 58 Q HA -0.044 2.431 4.340 -3.109 0.000 0.203 58 Q C 2.013 178.099 176.000 0.144 0.000 0.970 58 Q CA 1.940 57.891 55.803 0.246 0.000 0.865 58 Q CB -0.568 28.262 28.738 0.154 0.000 0.922 58 Q HN 0.147 nan 8.270 nan 0.000 0.445 59 A N -0.571 122.301 122.820 0.087 0.000 2.208 59 A HA 0.184 2.639 4.320 -3.109 0.000 0.209 59 A C 0.457 178.035 177.584 -0.009 0.000 1.161 59 A CA 0.063 52.112 52.037 0.021 0.000 0.782 59 A CB -0.048 18.948 19.000 -0.006 0.000 0.816 59 A HN 0.128 nan 8.150 nan 0.000 0.477 60 V N 1.775 121.699 119.914 0.016 0.000 2.540 60 V HA -0.034 2.221 4.120 -3.109 0.000 0.297 60 V C 0.950 176.985 176.094 -0.098 0.000 1.024 60 V CA 0.167 62.445 62.300 -0.037 0.000 1.105 60 V CB 0.614 32.469 31.823 0.054 0.000 0.938 60 V HN 0.570 nan 8.190 nan 0.000 0.482 61 Q N 3.746 123.484 119.800 -0.102 0.000 1.952 61 Q HA 0.121 2.595 4.340 -3.109 0.000 0.417 61 Q C 1.648 177.560 176.000 -0.147 0.000 0.963 61 Q CA 0.655 56.391 55.803 -0.112 0.000 0.833 61 Q CB 0.061 28.754 28.738 -0.074 0.000 2.051 61 Q HN 0.808 nan 8.270 nan 0.000 0.419 62 E N -0.240 119.892 120.200 -0.114 0.000 2.216 62 E HA 0.116 2.601 4.350 -3.109 0.000 0.192 62 E C -0.031 176.505 176.600 -0.107 0.000 0.973 62 E CA 0.044 56.377 56.400 -0.113 0.000 0.851 62 E CB 1.025 30.683 29.700 -0.069 0.000 0.804 62 E HN -0.015 nan 8.360 nan 0.000 0.477 63 V N 0.719 120.585 119.914 -0.079 0.000 2.888 63 V HA 0.309 2.564 4.120 -3.109 0.000 0.309 63 V C -1.202 174.868 176.094 -0.040 0.000 1.114 63 V CA -0.986 61.287 62.300 -0.044 0.000 0.940 63 V CB 1.669 33.481 31.823 -0.019 0.000 1.021 63 V HN 0.026 nan 8.190 nan 0.000 0.426 64 I N 4.631 125.199 120.570 -0.005 0.000 2.683 64 I HA 0.173 2.478 4.170 -3.109 0.000 0.286 64 I C -0.213 175.868 176.117 -0.059 0.000 1.175 64 I CA 0.624 61.898 61.300 -0.042 0.000 1.429 64 I CB 0.452 38.457 38.000 0.008 0.000 1.371 64 I HN 0.637 nan 8.210 nan 0.000 0.569 65 D N 8.866 129.206 120.400 -0.100 0.000 2.440 65 D HA 0.306 3.081 4.640 -3.109 0.000 0.239 65 D C -1.941 174.304 176.300 -0.092 0.000 1.084 65 D CA -2.432 51.525 54.000 -0.071 0.000 0.843 65 D CB 1.943 42.707 40.800 -0.060 0.000 1.097 65 D HN 0.076 nan 8.370 nan 0.000 0.531 66 P HA -0.109 nan 4.420 nan 0.000 0.218 66 P C 0.942 178.204 177.300 -0.063 0.000 1.146 66 P CA 0.892 63.952 63.100 -0.066 0.000 0.813 66 P CB 0.210 31.895 31.700 -0.025 0.000 0.778 67 N N -0.978 117.691 118.700 -0.052 0.000 2.459 67 N HA -0.030 2.845 4.740 -3.109 0.000 0.181 67 N C 1.285 176.764 175.510 -0.052 0.000 1.046 67 N CA 0.580 53.603 53.050 -0.044 0.000 0.904 67 N CB -0.020 38.448 38.487 -0.033 0.000 0.964 67 N HN 0.087 nan 8.380 nan 0.000 0.444 68 A N 0.018 122.796 122.820 -0.070 0.000 2.275 68 A HA 0.174 2.629 4.320 -3.109 0.000 0.212 68 A C 0.935 178.465 177.584 -0.091 0.000 1.201 68 A CA 0.261 52.253 52.037 -0.075 0.000 0.843 68 A CB 0.249 19.198 19.000 -0.085 0.000 0.873 68 A HN 0.144 nan 8.150 nan 0.000 0.492 69 M N 0.528 120.068 119.600 -0.100 0.000 3.062 69 M HA 0.194 2.809 4.480 -3.109 0.000 0.270 69 M C -2.229 174.039 176.300 -0.054 0.000 1.270 69 M CA -1.318 53.916 55.300 -0.110 0.000 0.702 69 M CB 0.929 33.401 32.600 -0.213 0.000 1.398 69 M HN 0.037 nan 8.290 nan 0.000 0.490 70 P HA -0.114 nan 4.420 nan 0.000 0.217 70 P C 1.414 178.700 177.300 -0.024 0.000 1.150 70 P CA 1.265 64.344 63.100 -0.037 0.000 0.832 70 P CB 0.317 32.004 31.700 -0.022 0.000 0.787 71 L N -0.784 120.471 121.223 0.053 0.000 2.093 71 L HA -0.093 2.382 4.340 -3.109 0.000 0.208 71 L C 2.646 179.610 176.870 0.156 0.000 1.085 71 L CA 1.733 56.666 54.840 0.155 0.000 0.755 71 L CB -1.759 40.445 42.059 0.240 0.000 0.904 71 L HN -0.007 nan 8.230 nan 0.000 0.435 72 T N -0.637 114.007 114.554 0.150 0.000 2.720 72 T HA -0.240 2.245 4.350 -3.109 0.000 0.268 72 T C 2.039 176.790 174.700 0.086 0.000 1.037 72 T CA 1.343 63.560 62.100 0.196 0.000 1.144 72 T CB -0.235 68.804 68.868 0.285 0.000 0.864 72 T HN 0.261 nan 8.240 nan 0.000 0.444 73 R N 0.855 121.355 120.500 0.000 0.000 2.073 73 R HA -0.088 2.387 4.340 -3.109 0.000 0.234 73 R C 2.570 178.773 176.300 -0.162 0.000 1.134 73 R CA 1.751 57.815 56.100 -0.060 0.000 0.952 73 R CB -0.469 29.785 30.300 -0.077 0.000 0.850 73 R HN 0.282 nan 8.270 nan 0.000 0.433 74 S N 0.528 116.044 115.700 -0.306 0.000 2.368 74 S HA -0.127 2.478 4.470 -3.109 0.000 0.225 74 S C 1.986 176.270 174.600 -0.527 0.000 1.030 74 S CA 1.231 59.029 58.200 -0.671 0.000 0.999 74 S CB -0.197 62.123 63.200 -1.466 0.000 0.844 74 S HN 0.568 nan 8.310 nan 0.000 0.459 75 A N 2.532 125.274 122.820 -0.131 0.000 1.930 75 A HA -0.126 2.329 4.320 -3.109 0.000 0.217 75 A C 1.928 179.512 177.584 0.001 0.000 1.175 75 A CA 1.416 53.542 52.037 0.149 0.000 0.627 75 A CB -0.644 18.606 19.000 0.417 0.000 0.815 75 A HN 0.422 nan 8.150 nan 0.000 0.443 76 N N 0.436 119.136 118.700 0.000 0.000 2.104 76 N HA -0.109 2.766 4.740 -3.109 0.000 0.190 76 N C 1.976 177.444 175.510 -0.070 0.000 1.024 76 N CA 1.618 54.664 53.050 -0.007 0.000 0.853 76 N CB -0.523 37.971 38.487 0.012 0.000 1.008 76 N HN 0.429 nan 8.380 nan 0.000 0.424 77 S N 0.750 116.370 115.700 -0.135 0.000 2.356 77 S HA -0.076 2.529 4.470 -3.109 0.000 0.223 77 S C 2.092 176.580 174.600 -0.186 0.000 1.032 77 S CA 1.182 59.281 58.200 -0.169 0.000 1.005 77 S CB -0.375 62.688 63.200 -0.229 0.000 0.867 77 S HN 0.516 nan 8.310 nan 0.000 0.449 78 A N 1.640 124.292 122.820 -0.279 0.000 1.883 78 A HA -0.102 2.353 4.320 -3.109 0.000 0.217 78 A C 1.999 179.449 177.584 -0.224 0.000 1.186 78 A CA 1.375 53.179 52.037 -0.387 0.000 0.624 78 A CB -0.596 17.777 19.000 -1.046 0.000 0.822 78 A HN 0.431 nan 8.150 nan 0.000 0.444 79 I N -0.384 120.101 120.570 -0.141 0.000 2.333 79 I HA -0.108 2.197 4.170 -3.109 0.000 0.246 79 I C 2.213 178.335 176.117 0.007 0.000 1.106 79 I CA 1.297 62.598 61.300 0.002 0.000 1.411 79 I CB -1.380 36.661 38.000 0.069 0.000 1.082 79 I HN 0.463 nan 8.210 nan 0.000 0.420 80 E N 0.317 120.507 120.200 -0.017 0.000 2.216 80 E HA -0.061 2.424 4.350 -3.109 0.000 0.192 80 E C 1.772 178.364 176.600 -0.013 0.000 0.973 80 E CA 0.575 56.971 56.400 -0.007 0.000 0.851 80 E CB 0.423 30.116 29.700 -0.011 0.000 0.804 80 E HN 0.477 nan 8.360 nan 0.000 0.477 81 K N -0.232 120.146 120.400 -0.036 0.000 2.354 81 K HA 0.112 2.567 4.320 -3.109 0.000 0.210 81 K C 2.013 178.599 176.600 -0.024 0.000 1.184 81 K CA 0.224 56.488 56.287 -0.039 0.000 0.880 81 K CB 0.396 32.850 32.500 -0.076 0.000 1.328 81 K HN -0.151 nan 8.250 nan 0.000 0.466 82 V N 1.737 121.627 119.914 -0.041 0.000 2.379 82 V HA -0.086 2.168 4.120 -3.109 0.000 0.243 82 V C 2.303 178.454 176.094 0.096 0.000 1.035 82 V CA 2.009 64.307 62.300 -0.004 0.000 1.035 82 V CB -0.462 31.339 31.823 -0.036 0.000 0.673 82 V HN 0.342 nan 8.190 nan 0.000 0.457 83 A N 1.123 124.006 122.820 0.105 0.000 1.883 83 A HA -0.111 2.344 4.320 -3.109 0.000 0.217 83 A C 0.592 178.270 177.584 0.158 0.000 1.186 83 A CA 2.126 54.273 52.037 0.183 0.000 0.624 83 A CB -1.934 17.155 19.000 0.149 0.000 0.822 83 A HN 0.583 nan 8.150 nan 0.000 0.444 84 P HA -0.075 nan 4.420 nan 0.000 0.223 84 P C 0.487 177.843 177.300 0.094 0.000 1.151 84 P CA 0.971 64.121 63.100 0.083 0.000 0.787 84 P CB -0.016 31.715 31.700 0.053 0.000 0.788 85 Q N -1.888 117.970 119.800 0.098 0.000 2.186 85 Q HA 0.188 2.663 4.340 -3.109 0.000 0.241 85 Q C 0.877 176.947 176.000 0.115 0.000 0.849 85 Q CA -0.481 55.373 55.803 0.085 0.000 1.053 85 Q CB -0.265 28.498 28.738 0.042 0.000 1.146 85 Q HN 0.161 nan 8.270 nan 0.000 0.475 86 F N 2.178 122.151 119.950 0.038 0.000 2.095 86 F HA -0.251 2.410 4.527 -3.110 0.000 0.298 86 F C 1.447 177.278 175.800 0.051 0.000 1.104 86 F CA 1.857 59.887 58.000 0.050 0.000 1.232 86 F CB 0.353 39.386 39.000 0.055 0.000 0.987 86 F HN 0.122 nan 8.300 nan 0.000 0.475 87 D N 0.609 121.186 120.400 0.295 0.000 2.117 87 D HA -0.172 2.603 4.640 -3.109 0.000 0.197 87 D C 2.387 178.715 176.300 0.048 0.000 0.987 87 D CA 1.481 55.600 54.000 0.199 0.000 0.829 87 D CB -0.751 40.160 40.800 0.184 0.000 0.961 87 D HN 0.419 nan 8.370 nan 0.000 0.460 88 A N 0.829 123.672 122.820 0.038 0.000 1.877 88 A HA -0.122 2.333 4.320 -3.109 0.000 0.216 88 A C 2.574 180.147 177.584 -0.017 0.000 1.186 88 A CA 1.204 53.250 52.037 0.015 0.000 0.620 88 A CB -0.763 18.253 19.000 0.025 0.000 0.822 88 A HN 0.139 nan 8.150 nan 0.000 0.443 89 V N -0.107 119.776 119.914 -0.052 0.000 2.343 89 V HA -0.231 2.024 4.120 -3.109 0.000 0.247 89 V C 3.049 179.070 176.094 -0.122 0.000 1.051 89 V CA 1.867 64.131 62.300 -0.061 0.000 1.036 89 V CB -1.230 30.550 31.823 -0.071 0.000 0.654 89 V HN 0.615 nan 8.190 nan 0.000 0.451 90 A N 0.059 122.719 122.820 -0.266 0.000 1.902 90 A HA -0.133 2.322 4.320 -3.109 0.000 0.217 90 A C 2.423 179.957 177.584 -0.083 0.000 1.181 90 A CA 2.152 54.039 52.037 -0.249 0.000 0.623 90 A CB -0.763 18.015 19.000 -0.369 0.000 0.818 90 A HN 0.568 nan 8.150 nan 0.000 0.443 91 A N -0.897 121.897 122.820 -0.043 0.000 1.898 91 A HA -0.110 2.345 4.320 -3.109 0.000 0.216 91 A C 2.218 179.805 177.584 0.006 0.000 1.181 91 A CA 1.931 53.965 52.037 -0.005 0.000 0.620 91 A CB -0.513 18.491 19.000 0.006 0.000 0.819 91 A HN 0.528 nan 8.150 nan 0.000 0.442 92 M N -0.121 119.485 119.600 0.010 0.000 2.086 92 M HA -0.087 2.528 4.480 -3.109 0.000 0.261 92 M C 1.947 178.312 176.300 0.109 0.000 1.067 92 M CA 1.753 57.078 55.300 0.041 0.000 1.116 92 M CB -0.813 31.817 32.600 0.050 0.000 1.348 92 M HN 0.426 nan 8.290 nan 0.000 0.407 93 L N -0.531 120.729 121.223 0.062 0.000 2.056 93 L HA -0.080 2.395 4.340 -3.109 0.000 0.207 93 L C 2.629 179.555 176.870 0.094 0.000 1.078 93 L CA 1.181 56.056 54.840 0.059 0.000 0.749 93 L CB -1.363 40.655 42.059 -0.068 0.000 0.901 93 L HN 0.417 nan 8.230 nan 0.000 0.433 94 G N -0.492 108.334 108.800 0.043 0.000 2.432 94 G HA2 -0.250 1.844 3.960 -3.109 0.000 0.219 94 G HA3 -0.250 1.844 3.960 -3.109 0.000 0.219 94 G C 1.091 176.024 174.900 0.055 0.000 1.135 94 G CA 0.737 45.860 45.100 0.039 0.000 0.767 94 G HN 0.292 nan 8.290 nan 0.000 0.550 95 D N -0.408 120.022 120.400 0.050 0.000 2.310 95 D HA -0.056 2.719 4.640 -3.109 0.000 0.212 95 D C 1.651 177.941 176.300 -0.017 0.000 0.965 95 D CA 0.357 54.357 54.000 -0.000 0.000 0.879 95 D CB -0.208 40.563 40.800 -0.048 0.000 0.921 95 D HN 0.430 nan 8.370 nan 0.000 0.510 96 Y N 0.854 121.124 120.300 -0.050 0.000 2.483 96 Y HA -0.043 2.641 4.550 -3.111 0.000 0.291 96 Y C 2.490 178.369 175.900 -0.035 0.000 1.143 96 Y CA 0.908 58.977 58.100 -0.052 0.000 1.289 96 Y CB -0.411 38.004 38.460 -0.075 0.000 0.983 96 Y HN 0.004 nan 8.280 nan 0.000 0.556 97 G N -0.621 108.238 108.800 0.097 0.000 2.462 97 G HA2 -0.232 1.863 3.960 -3.109 0.000 0.220 97 G HA3 -0.232 1.863 3.960 -3.109 0.000 0.220 97 G C 1.898 176.820 174.900 0.037 0.000 1.121 97 G CA 0.962 46.091 45.100 0.049 0.000 0.758 97 G HN 0.507 nan 8.290 nan 0.000 0.559 98 G N -0.688 108.126 108.800 0.023 0.000 3.042 98 G HA2 0.265 2.360 3.960 -3.109 0.000 0.212 98 G HA3 0.265 2.360 3.960 -3.109 0.000 0.212 98 G C 0.951 175.888 174.900 0.061 0.000 1.166 98 G CA 1.172 46.289 45.100 0.029 0.000 0.767 98 G HN 0.651 nan 8.290 nan 0.000 0.546 99 T N -2.661 111.911 114.554 0.030 0.000 3.697 99 T HA 0.266 2.751 4.350 -3.109 0.000 0.260 99 T C -0.970 173.772 174.700 0.070 0.000 0.998 99 T CA -0.608 61.484 62.100 -0.012 0.000 1.128 99 T CB 0.822 69.555 68.868 -0.224 0.000 1.082 99 T HN -0.041 nan 8.240 nan 0.000 0.541 100 D N 1.297 121.796 120.400 0.165 0.000 2.225 100 D HA 0.185 2.960 4.640 -3.109 0.000 0.248 100 D C 1.262 177.600 176.300 0.063 0.000 1.096 100 D CA -0.570 53.486 54.000 0.092 0.000 0.863 100 D CB 1.846 42.659 40.800 0.022 0.000 1.156 100 D HN 0.201 nan 8.370 nan 0.000 0.450 101 L N 4.739 125.926 121.223 -0.060 0.000 2.064 101 L HA -0.262 2.212 4.340 -3.109 0.000 0.216 101 L C 1.891 178.485 176.870 -0.460 0.000 1.077 101 L CA 1.749 56.464 54.840 -0.208 0.000 0.766 101 L CB -0.262 41.608 42.059 -0.314 0.000 0.890 101 L HN 0.496 nan 8.230 nan 0.000 0.435 102 L N -1.285 119.608 121.223 -0.549 0.000 2.376 102 L HA -0.047 2.428 4.340 -3.109 0.000 0.219 102 L C 2.374 179.097 176.870 -0.244 0.000 1.133 102 L CA 1.287 55.728 54.840 -0.665 0.000 0.816 102 L CB -0.856 40.900 42.059 -0.504 0.000 0.933 102 L HN 0.203 nan 8.230 nan 0.000 0.449 103 S N -2.136 113.444 115.700 -0.200 0.000 2.478 103 S HA 0.063 2.667 4.470 -3.109 0.000 0.222 103 S C 0.150 174.436 174.600 -0.523 0.000 1.008 103 S CA 0.142 58.147 58.200 -0.326 0.000 0.928 103 S CB -0.097 62.852 63.200 -0.419 0.000 0.781 103 S HN 0.263 nan 8.310 nan 0.000 0.518 104 Y N 3.018 123.266 120.300 -0.086 0.000 2.880 104 Y HA 0.383 3.068 4.550 -3.108 0.000 0.329 104 Y C 0.440 176.330 175.900 -0.017 0.000 1.156 104 Y CA -0.817 57.248 58.100 -0.060 0.000 1.348 104 Y CB 0.226 38.662 38.460 -0.041 0.000 1.280 104 Y HN -0.114 nan 8.280 nan 0.000 0.516 105 R N 1.216 121.631 120.500 -0.141 0.000 2.560 105 R HA 0.570 3.045 4.340 -3.109 0.000 0.270 105 R C 0.337 176.643 176.300 0.010 0.000 1.074 105 R CA -0.588 55.407 56.100 -0.174 0.000 1.140 105 R CB 0.638 30.282 30.300 -1.094 0.000 1.073 105 R HN 0.614 nan 8.270 nan 0.000 0.527 106 A N 1.193 124.070 122.820 0.095 0.000 2.448 106 A HA 0.000 2.455 4.320 -3.109 0.000 0.239 106 A C 0.566 178.278 177.584 0.213 0.000 1.080 106 A CA 0.269 52.372 52.037 0.109 0.000 0.779 106 A CB 0.071 19.071 19.000 0.001 0.000 1.026 106 A HN 0.795 nan 8.150 nan 0.000 0.499 107 D N -0.975 119.502 120.400 0.129 0.000 2.398 107 D HA 0.475 3.250 4.640 -3.109 0.000 0.210 107 D C 0.047 176.354 176.300 0.011 0.000 1.094 107 D CA 0.710 54.761 54.000 0.086 0.000 0.839 107 D CB 0.145 40.998 40.800 0.088 0.000 0.963 107 D HN 0.917 nan 8.370 nan 0.000 0.506 108 A N 0.232 123.051 122.820 -0.002 0.000 2.583 108 A HA 0.577 3.031 4.320 -3.109 0.000 0.292 108 A C -2.879 174.669 177.584 -0.060 0.000 1.045 108 A CA -1.175 50.846 52.037 -0.027 0.000 0.672 108 A CB 0.495 19.501 19.000 0.009 0.000 1.283 108 A HN -0.006 nan 8.150 nan 0.000 0.419 109 P HA 0.279 nan 4.420 nan 0.000 0.273 109 P C 0.479 177.718 177.300 -0.100 0.000 1.250 109 P CA -0.032 63.042 63.100 -0.044 0.000 0.793 109 P CB 0.504 32.225 31.700 0.035 0.000 1.011 110 E N 0.234 120.400 120.200 -0.057 0.000 2.085 110 E HA -0.206 2.279 4.350 -3.109 0.000 0.194 110 E C 1.953 178.501 176.600 -0.088 0.000 0.994 110 E CA 1.711 58.069 56.400 -0.069 0.000 0.801 110 E CB -0.452 29.223 29.700 -0.042 0.000 0.743 110 E HN 0.520 nan 8.360 nan 0.000 0.453 111 A N 1.094 123.884 122.820 -0.049 0.000 1.972 111 A HA -0.157 2.298 4.320 -3.109 0.000 0.219 111 A C 2.138 179.611 177.584 -0.184 0.000 1.169 111 A CA 0.954 52.982 52.037 -0.014 0.000 0.635 111 A CB -0.388 18.720 19.000 0.180 0.000 0.810 111 A HN 0.215 nan 8.150 nan 0.000 0.446 112 L N -0.117 120.791 121.223 -0.525 0.000 2.072 112 L HA -0.062 2.413 4.340 -3.109 0.000 0.205 112 L C 2.340 178.973 176.870 -0.395 0.000 1.079 112 L CA 1.723 56.082 54.840 -0.802 0.000 0.752 112 L CB -0.572 40.793 42.059 -1.156 0.000 0.906 112 L HN 0.137 nan 8.230 nan 0.000 0.436 113 V N 0.257 120.027 119.914 -0.241 0.000 2.282 113 V HA -0.344 1.911 4.120 -3.109 0.000 0.249 113 V C 2.753 178.779 176.094 -0.114 0.000 1.057 113 V CA 2.309 64.543 62.300 -0.110 0.000 1.032 113 V CB -0.787 30.976 31.823 -0.100 0.000 0.645 113 V HN 0.476 nan 8.190 nan 0.000 0.447 114 R N -0.087 120.337 120.500 -0.126 0.000 2.075 114 R HA -0.052 2.423 4.340 -3.109 0.000 0.232 114 R C 2.470 178.689 176.300 -0.134 0.000 1.126 114 R CA 1.343 57.383 56.100 -0.100 0.000 0.963 114 R CB -0.593 29.665 30.300 -0.070 0.000 0.858 114 R HN 0.541 nan 8.270 nan 0.000 0.435 115 A N 1.377 124.091 122.820 -0.177 0.000 1.902 115 A HA -0.229 2.226 4.320 -3.109 0.000 0.217 115 A C 2.081 179.449 177.584 -0.361 0.000 1.181 115 A CA 1.290 53.201 52.037 -0.210 0.000 0.623 115 A CB -0.404 18.491 19.000 -0.174 0.000 0.818 115 A HN 0.326 nan 8.150 nan 0.000 0.443 116 Q N -0.692 118.819 119.800 -0.481 0.000 2.084 116 Q HA -0.105 2.370 4.340 -3.109 0.000 0.202 116 Q C 2.448 178.171 176.000 -0.463 0.000 0.978 116 Q CA 1.447 56.754 55.803 -0.826 0.000 0.844 116 Q CB -0.396 27.902 28.738 -0.733 0.000 0.898 116 Q HN 0.688 nan 8.270 nan 0.000 0.426 117 A N 1.194 123.906 122.820 -0.179 0.000 1.902 117 A HA -0.258 2.197 4.320 -3.109 0.000 0.217 117 A C 1.951 179.510 177.584 -0.041 0.000 1.181 117 A CA 1.604 53.621 52.037 -0.033 0.000 0.623 117 A CB -0.572 18.430 19.000 0.003 0.000 0.818 117 A HN 0.446 nan 8.150 nan 0.000 0.443 118 E N -0.548 119.597 120.200 -0.091 0.000 2.085 118 E HA -0.153 2.332 4.350 -3.109 0.000 0.194 118 E C 1.992 178.565 176.600 -0.045 0.000 0.994 118 E CA 1.269 57.633 56.400 -0.059 0.000 0.801 118 E CB -0.379 29.279 29.700 -0.071 0.000 0.743 118 E HN 0.517 nan 8.360 nan 0.000 0.453 119 G N -0.301 108.423 108.800 -0.126 0.000 2.408 119 G HA2 -0.173 1.922 3.960 -3.109 0.000 0.215 119 G HA3 -0.173 1.922 3.960 -3.109 0.000 0.215 119 G C 0.927 175.931 174.900 0.174 0.000 1.156 119 G CA 0.400 45.470 45.100 -0.050 0.000 0.793 119 G HN 0.279 nan 8.290 nan 0.000 0.535 120 W N 0.971 122.270 121.300 -0.001 0.000 2.762 120 W HA 0.283 3.077 4.660 -3.109 0.000 0.265 120 W C 1.633 178.162 176.519 0.016 0.000 1.263 120 W CA -0.198 57.149 57.345 0.003 0.000 1.411 120 W CB -0.479 28.976 29.460 -0.008 0.000 1.065 120 W HN 0.135 nan 8.180 nan 0.000 0.609 121 D N 0.412 120.947 120.400 0.225 0.000 2.149 121 D HA -0.147 2.628 4.640 -3.109 0.000 0.198 121 D C -0.685 175.694 176.300 0.132 0.000 0.990 121 D CA 1.502 55.590 54.000 0.147 0.000 0.839 121 D CB -1.642 39.217 40.800 0.098 0.000 0.948 121 D HN 0.100 nan 8.370 nan 0.000 0.460 122 P HA -0.070 nan 4.420 nan 0.000 0.218 122 P C 1.466 178.866 177.300 0.167 0.000 1.149 122 P CA 0.702 63.876 63.100 0.122 0.000 0.817 122 P CB 0.117 31.871 31.700 0.091 0.000 0.785 123 L N -1.398 119.927 121.223 0.171 0.000 2.131 123 L HA -0.091 2.384 4.340 -3.109 0.000 0.206 123 L C 2.281 179.299 176.870 0.247 0.000 1.087 123 L CA 1.298 56.261 54.840 0.205 0.000 0.767 123 L CB -1.016 41.111 42.059 0.115 0.000 0.917 123 L HN -0.087 nan 8.230 nan 0.000 0.441 124 I N -0.134 120.531 120.570 0.158 0.000 2.163 124 I HA -0.321 1.984 4.170 -3.109 0.000 0.243 124 I C 2.264 178.439 176.117 0.098 0.000 1.085 124 I CA 1.697 63.060 61.300 0.105 0.000 1.347 124 I CB -1.038 37.005 38.000 0.073 0.000 1.044 124 I HN 0.349 nan 8.210 nan 0.000 0.408 125 D N -0.262 120.209 120.400 0.117 0.000 2.117 125 D HA -0.262 2.513 4.640 -3.109 0.000 0.197 125 D C 2.141 178.504 176.300 0.104 0.000 0.987 125 D CA 1.118 55.172 54.000 0.090 0.000 0.829 125 D CB -0.242 40.615 40.800 0.095 0.000 0.961 125 D HN 0.370 nan 8.370 nan 0.000 0.460 126 W N 1.382 122.685 121.300 0.006 0.000 2.333 126 W HA -0.165 4.487 4.660 -0.013 0.000 0.316 126 W C 2.229 178.744 176.519 -0.006 0.000 1.215 126 W CA 2.664 60.009 57.345 0.001 0.000 1.278 126 W CB -0.717 28.743 29.460 0.000 0.000 1.154 126 W HN 0.018 nan 8.180 nan 0.000 0.486 127 A N 0.747 123.441 122.820 -0.211 0.000 1.933 127 A HA -0.026 2.428 4.320 -3.109 0.000 0.218 127 A C 2.114 179.490 177.584 -0.347 0.000 1.175 127 A CA 2.503 54.242 52.037 -0.495 0.000 0.628 127 A CB -1.532 17.382 19.000 -0.144 0.000 0.814 127 A HN 0.493 nan 8.150 nan 0.000 0.444 128 A N -1.006 121.706 122.820 -0.178 0.000 1.902 128 A HA -0.074 2.380 4.320 -3.109 0.000 0.217 128 A C 2.313 179.804 177.584 -0.156 0.000 1.181 128 A CA 2.374 54.334 52.037 -0.128 0.000 0.623 128 A CB -1.042 17.922 19.000 -0.060 0.000 0.818 128 A HN 0.440 nan 8.150 nan 0.000 0.443 129 T N -0.563 113.882 114.554 -0.181 0.000 2.739 129 T HA -0.037 2.448 4.350 -3.109 0.000 0.249 129 T C 1.861 176.425 174.700 -0.227 0.000 1.050 129 T CA 1.185 63.193 62.100 -0.155 0.000 1.165 129 T CB -0.214 68.601 68.868 -0.087 0.000 0.872 129 T HN 0.419 nan 8.240 nan 0.000 0.411 130 E N 1.230 121.190 120.200 -0.401 0.000 2.107 130 E HA 0.076 2.560 4.350 -3.109 0.000 0.191 130 E C 2.030 178.409 176.600 -0.369 0.000 0.982 130 E CA 0.717 56.886 56.400 -0.385 0.000 0.809 130 E CB -0.153 29.256 29.700 -0.485 0.000 0.756 130 E HN 0.451 nan 8.360 nan 0.000 0.459 131 L N -0.421 120.517 121.223 -0.475 0.000 2.607 131 L HA 0.241 2.716 4.340 -3.109 0.000 0.228 131 L C 0.320 177.068 176.870 -0.204 0.000 1.123 131 L CA -0.216 54.431 54.840 -0.322 0.000 0.890 131 L CB 0.054 41.887 42.059 -0.377 0.000 1.103 131 L HN -0.055 nan 8.230 nan 0.000 0.468 132 R N 0.569 120.956 120.500 -0.188 0.000 3.516 132 R HA -0.198 2.277 4.340 -3.109 0.000 0.271 132 R C 0.052 176.288 176.300 -0.106 0.000 1.098 132 R CA 0.643 56.671 56.100 -0.121 0.000 0.732 132 R CB -1.491 28.758 30.300 -0.085 0.000 1.152 132 R HN 0.409 nan 8.270 nan 0.000 0.455 133 A N 0.281 123.022 122.820 -0.131 0.000 3.105 133 A HA 0.396 2.851 4.320 -3.109 0.000 0.336 133 A C -2.413 175.119 177.584 -0.085 0.000 1.042 133 A CA -1.190 50.787 52.037 -0.100 0.000 0.851 133 A CB 0.494 19.429 19.000 -0.108 0.000 1.068 133 A HN 0.033 nan 8.150 nan 0.000 0.477 134 P HA 0.230 nan 4.420 nan 0.000 0.275 134 P C -0.316 176.960 177.300 -0.039 0.000 1.276 134 P CA 0.326 63.397 63.100 -0.048 0.000 0.782 134 P CB 0.812 32.489 31.700 -0.039 0.000 0.851 135 L N 4.560 125.762 121.223 -0.036 0.000 2.375 135 L HA 0.347 2.822 4.340 -3.109 0.000 0.271 135 L C 1.392 178.235 176.870 -0.046 0.000 1.107 135 L CA -0.717 54.098 54.840 -0.041 0.000 0.806 135 L CB 0.699 42.731 42.059 -0.045 0.000 1.146 135 L HN 0.261 nan 8.230 nan 0.000 0.447 136 R N 2.743 123.207 120.500 -0.059 0.000 2.410 136 R HA 0.506 2.981 4.340 -3.109 0.000 0.288 136 R C -0.329 175.895 176.300 -0.127 0.000 1.051 136 R CA -0.438 55.620 56.100 -0.070 0.000 1.021 136 R CB 1.107 31.370 30.300 -0.061 0.000 1.032 136 R HN 0.539 nan 8.270 nan 0.000 0.481 137 I N -2.227 118.274 120.570 -0.115 0.000 2.863 137 I HA 0.694 2.999 4.170 -3.109 0.000 0.311 137 I C -0.317 175.692 176.117 -0.181 0.000 1.026 137 I CA -0.503 60.684 61.300 -0.188 0.000 1.077 137 I CB 2.462 40.391 38.000 -0.118 0.000 1.262 137 I HN 0.426 nan 8.210 nan 0.000 0.461 138 T N 0.865 115.244 114.554 -0.293 0.000 2.816 138 T HA 0.584 3.069 4.350 -3.109 0.000 0.299 138 T C -1.580 172.992 174.700 -0.214 0.000 1.230 138 T CA -0.421 61.596 62.100 -0.140 0.000 1.007 138 T CB 1.233 70.018 68.868 -0.138 0.000 1.289 138 T HN 0.823 nan 8.240 nan 0.000 0.508 139 H N -0.443 118.622 119.070 -0.008 0.000 2.717 139 H HA 0.652 3.343 4.556 -3.108 0.000 0.366 139 H C 0.817 176.174 175.328 0.048 0.000 1.132 139 H CA 0.566 56.629 56.048 0.026 0.000 1.180 139 H CB 1.530 31.297 29.762 0.009 0.000 1.678 139 H HN 1.093 nan 8.280 nan 0.000 0.537 140 G N 0.188 109.093 108.800 0.174 0.000 2.596 140 G HA2 -0.325 1.770 3.960 -3.109 0.000 0.295 140 G HA3 -0.325 1.770 3.960 -3.109 0.000 0.295 140 G C 1.023 175.998 174.900 0.125 0.000 1.240 140 G CA 0.994 46.171 45.100 0.129 0.000 0.985 140 G HN 1.174 nan 8.290 nan 0.000 0.555 141 V N -0.933 119.038 119.914 0.094 0.000 3.623 141 V HA 0.473 2.728 4.120 -3.109 0.000 0.271 141 V C 1.531 177.676 176.094 0.085 0.000 1.248 141 V CA 0.932 63.281 62.300 0.082 0.000 1.156 141 V CB -0.591 31.264 31.823 0.054 0.000 0.870 141 V HN 0.579 nan 8.190 nan 0.000 0.453 142 I N 3.685 124.308 120.570 0.088 0.000 2.581 142 I HA 0.231 2.536 4.170 -3.109 0.000 0.285 142 I C -2.039 174.128 176.117 0.084 0.000 1.129 142 I CA -1.418 59.925 61.300 0.072 0.000 1.397 142 I CB 0.646 38.684 38.000 0.063 0.000 1.399 142 I HN 0.183 nan 8.210 nan 0.000 0.537 143 P HA 0.197 nan 4.420 nan 0.000 0.278 143 P C -0.820 176.514 177.300 0.056 0.000 1.238 143 P CA -0.229 62.926 63.100 0.092 0.000 0.794 143 P CB 1.461 33.201 31.700 0.067 0.000 0.955 144 V N 4.067 124.012 119.914 0.051 0.000 2.668 144 V HA 0.476 2.731 4.120 -3.109 0.000 0.304 144 V C -2.440 173.665 176.094 0.019 0.000 1.071 144 V CA -2.036 60.268 62.300 0.006 0.000 0.894 144 V CB 1.950 33.745 31.823 -0.048 0.000 1.008 144 V HN 0.561 nan 8.190 nan 0.000 0.425 145 P HA 0.447 nan 4.420 nan 0.000 0.279 145 P C -1.212 176.088 177.300 0.000 0.000 1.252 145 P CA -0.511 62.600 63.100 0.018 0.000 0.811 145 P CB 0.991 32.699 31.700 0.013 0.000 1.035 146 Q N 0.629 120.431 119.800 0.002 0.000 2.306 146 Q HA 0.158 2.633 4.340 -3.109 0.000 0.241 146 Q C 0.023 176.018 176.000 -0.008 0.000 0.948 146 Q CA -0.238 55.560 55.803 -0.009 0.000 0.886 146 Q CB 0.500 29.235 28.738 -0.005 0.000 1.227 146 Q HN 0.469 nan 8.270 nan 0.000 0.457 147 D N 2.016 122.408 120.400 -0.013 0.000 2.450 147 D HA 0.001 2.776 4.640 -3.109 0.000 0.247 147 D C -1.638 174.656 176.300 -0.009 0.000 1.162 147 D CA -1.464 52.529 54.000 -0.011 0.000 0.879 147 D CB 0.928 41.719 40.800 -0.015 0.000 1.163 147 D HN 0.120 nan 8.370 nan 0.000 0.472 148 P HA -0.155 nan 4.420 nan 0.000 0.217 148 P C 1.511 178.807 177.300 -0.007 0.000 1.148 148 P CA 0.532 63.629 63.100 -0.005 0.000 0.828 148 P CB 0.297 31.995 31.700 -0.004 0.000 0.783 149 V N -0.762 119.146 119.914 -0.009 0.000 2.427 149 V HA -0.166 2.089 4.120 -3.109 0.000 0.248 149 V C 2.450 178.535 176.094 -0.015 0.000 1.051 149 V CA 1.510 63.803 62.300 -0.011 0.000 1.048 149 V CB -1.001 30.815 31.823 -0.012 0.000 0.666 149 V HN -0.021 nan 8.190 nan 0.000 0.456 150 V N -0.156 119.748 119.914 -0.018 0.000 2.358 150 V HA -0.224 2.030 4.120 -3.109 0.000 0.246 150 V C 2.292 178.375 176.094 -0.018 0.000 1.047 150 V CA 1.766 64.051 62.300 -0.024 0.000 1.035 150 V CB -0.487 31.320 31.823 -0.027 0.000 0.658 150 V HN 0.443 nan 8.190 nan 0.000 0.452 151 L N -0.550 120.667 121.223 -0.011 0.000 2.083 151 L HA -0.195 2.280 4.340 -3.109 0.000 0.209 151 L C 2.477 179.346 176.870 -0.002 0.000 1.083 151 L CA 1.373 56.210 54.840 -0.005 0.000 0.752 151 L CB -0.651 41.406 42.059 -0.003 0.000 0.899 151 L HN 0.376 nan 8.230 nan 0.000 0.433 152 L N -0.148 121.073 121.223 -0.003 0.000 2.093 152 L HA -0.179 2.296 4.340 -3.109 0.000 0.208 152 L C 2.463 179.333 176.870 -0.000 0.000 1.085 152 L CA 1.774 56.614 54.840 0.001 0.000 0.755 152 L CB -0.541 41.518 42.059 -0.000 0.000 0.904 152 L HN 0.071 nan 8.230 nan 0.000 0.435 153 K N -0.508 119.886 120.400 -0.010 0.000 2.057 153 K HA -0.106 2.349 4.320 -3.109 0.000 0.206 153 K C 2.110 178.702 176.600 -0.014 0.000 1.050 153 K CA 1.697 57.974 56.287 -0.016 0.000 0.935 153 K CB -0.309 32.172 32.500 -0.033 0.000 0.715 153 K HN 0.382 nan 8.250 nan 0.000 0.439 154 L N 0.589 121.804 121.223 -0.013 0.000 2.109 154 L HA -0.117 2.358 4.340 -3.109 0.000 0.207 154 L C 2.539 179.414 176.870 0.008 0.000 1.086 154 L CA 0.816 55.651 54.840 -0.008 0.000 0.760 154 L CB -0.280 41.775 42.059 -0.006 0.000 0.910 154 L HN 0.104 nan 8.230 nan 0.000 0.437 155 R N 0.186 120.693 120.500 0.012 0.000 2.096 155 R HA -0.106 2.369 4.340 -3.109 0.000 0.235 155 R C 2.303 178.622 176.300 0.033 0.000 1.127 155 R CA 1.456 57.569 56.100 0.021 0.000 0.968 155 R CB -0.671 29.641 30.300 0.020 0.000 0.861 155 R HN 0.348 nan 8.270 nan 0.000 0.440 156 A N 1.040 123.878 122.820 0.030 0.000 1.930 156 A HA -0.195 2.259 4.320 -3.109 0.000 0.217 156 A C 2.112 179.727 177.584 0.052 0.000 1.175 156 A CA 1.588 53.650 52.037 0.042 0.000 0.627 156 A CB -0.311 18.707 19.000 0.029 0.000 0.815 156 A HN 0.271 nan 8.150 nan 0.000 0.443 157 E N 0.015 120.236 120.200 0.035 0.000 2.058 157 E HA -0.139 2.346 4.350 -3.109 0.000 0.194 157 E C 1.814 178.454 176.600 0.067 0.000 0.997 157 E CA 1.770 58.195 56.400 0.041 0.000 0.801 157 E CB -0.383 29.325 29.700 0.012 0.000 0.746 157 E HN 0.249 nan 8.360 nan 0.000 0.450 158 V N 0.721 120.666 119.914 0.052 0.000 2.358 158 V HA -0.213 2.042 4.120 -3.109 0.000 0.246 158 V C 2.314 178.468 176.094 0.099 0.000 1.047 158 V CA 1.793 64.124 62.300 0.051 0.000 1.035 158 V CB -0.873 30.954 31.823 0.007 0.000 0.658 158 V HN 0.458 nan 8.190 nan 0.000 0.452 159 A N 0.507 123.398 122.820 0.117 0.000 2.172 159 A HA -0.119 2.336 4.320 -3.109 0.000 0.216 159 A C 2.391 180.152 177.584 0.294 0.000 1.154 159 A CA 1.543 53.720 52.037 0.232 0.000 0.701 159 A CB -0.517 18.592 19.000 0.183 0.000 0.789 159 A HN 0.678 nan 8.150 nan 0.000 0.465 160 S N -0.651 115.170 115.700 0.203 0.000 2.561 160 S HA 0.204 2.809 4.470 -3.109 0.000 0.225 160 S C 0.642 175.373 174.600 0.219 0.000 0.977 160 S CA -0.235 58.070 58.200 0.175 0.000 0.926 160 S CB -0.606 62.668 63.200 0.123 0.000 0.769 160 S HN 0.398 nan 8.310 nan 0.000 0.533 161 L N 3.044 124.450 121.223 0.305 0.000 2.453 161 L HA 0.267 2.742 4.340 -3.109 0.000 0.261 161 L C 0.555 177.645 176.870 0.367 0.000 1.179 161 L CA -0.699 54.346 54.840 0.341 0.000 0.813 161 L CB 0.294 42.571 42.059 0.364 0.000 1.110 161 L HN 0.413 nan 8.230 nan 0.000 0.466 162 D N 1.017 121.580 120.400 0.272 0.000 2.362 162 D HA 0.077 2.852 4.640 -3.109 0.000 0.242 162 D C -2.208 174.322 176.300 0.384 0.000 1.132 162 D CA -1.560 52.569 54.000 0.216 0.000 0.907 162 D CB 1.098 41.958 40.800 0.101 0.000 1.195 162 D HN 0.205 nan 8.370 nan 0.000 0.429 163 P HA -0.097 nan 4.420 nan 0.000 0.216 163 P C 1.144 178.681 177.300 0.395 0.000 1.150 163 P CA 0.950 64.342 63.100 0.488 0.000 0.837 163 P CB -0.032 31.897 31.700 0.382 0.000 0.786 164 F N -0.435 119.618 119.950 0.172 0.000 2.259 164 F HA 0.045 2.705 4.527 -3.111 0.000 0.298 164 F C 2.483 178.403 175.800 0.201 0.000 1.088 164 F CA 1.521 59.628 58.000 0.178 0.000 1.358 164 F CB -1.495 37.489 39.000 -0.027 0.000 1.040 164 F HN -0.077 nan 8.300 nan 0.000 0.505 165 G N -0.271 108.717 108.800 0.314 0.000 2.402 165 G HA2 -0.228 1.867 3.960 -3.109 0.000 0.216 165 G HA3 -0.228 1.867 3.960 -3.109 0.000 0.216 165 G C 1.691 176.887 174.900 0.493 0.000 1.162 165 G CA 0.695 46.033 45.100 0.396 0.000 0.777 165 G HN 0.303 nan 8.290 nan 0.000 0.539 166 L N 1.063 122.502 121.223 0.361 0.000 2.083 166 L HA -0.008 2.467 4.340 -3.109 0.000 0.209 166 L C 2.937 179.919 176.870 0.187 0.000 1.083 166 L CA 2.348 57.318 54.840 0.216 0.000 0.752 166 L CB -0.830 41.276 42.059 0.078 0.000 0.899 166 L HN 0.180 nan 8.230 nan 0.000 0.433 167 T N -0.264 114.412 114.554 0.203 0.000 2.684 167 T HA -0.197 2.288 4.350 -3.109 0.000 0.267 167 T C 1.908 176.727 174.700 0.197 0.000 1.036 167 T CA 1.437 63.615 62.100 0.130 0.000 1.148 167 T CB -0.559 68.349 68.868 0.066 0.000 0.863 167 T HN 0.528 nan 8.240 nan 0.000 0.436 168 A N 1.274 124.326 122.820 0.387 0.000 1.902 168 A HA -0.023 2.431 4.320 -3.109 0.000 0.217 168 A C 2.253 179.974 177.584 0.228 0.000 1.181 168 A CA 1.370 53.649 52.037 0.405 0.000 0.623 168 A CB -0.868 18.501 19.000 0.615 0.000 0.818 168 A HN 0.412 nan 8.150 nan 0.000 0.443 169 L N -0.535 120.808 121.223 0.199 0.000 2.079 169 L HA -0.219 2.256 4.340 -3.109 0.000 0.210 169 L C 2.354 179.228 176.870 0.008 0.000 1.081 169 L CA 2.637 57.500 54.840 0.038 0.000 0.752 169 L CB -0.814 41.251 42.059 0.010 0.000 0.896 169 L HN 0.644 nan 8.230 nan 0.000 0.433 170 H N -0.005 119.043 119.070 -0.036 0.000 2.255 170 H HA -0.232 2.460 4.556 -3.107 0.000 0.290 170 H C 1.593 176.854 175.328 -0.112 0.000 1.087 170 H CA 2.541 58.541 56.048 -0.081 0.000 1.213 170 H CB -0.157 29.567 29.762 -0.063 0.000 1.349 170 H HN 0.399 nan 8.280 nan 0.000 0.487 171 D N 0.405 120.874 120.400 0.115 0.000 2.224 171 D HA -0.053 2.722 4.640 -3.109 0.000 0.205 171 D C 2.571 178.831 176.300 -0.068 0.000 0.965 171 D CA 0.341 54.362 54.000 0.035 0.000 0.852 171 D CB -0.260 40.580 40.800 0.066 0.000 0.947 171 D HN 0.382 nan 8.370 nan 0.000 0.494 172 L N -0.030 121.150 121.223 -0.072 0.000 2.265 172 L HA -0.108 2.367 4.340 -3.109 0.000 0.215 172 L C 2.093 178.861 176.870 -0.170 0.000 1.117 172 L CA 0.409 55.188 54.840 -0.102 0.000 0.782 172 L CB -0.032 41.965 42.059 -0.103 0.000 0.914 172 L HN -0.025 nan 8.230 nan 0.000 0.441 173 V N -1.106 118.651 119.914 -0.262 0.000 2.436 173 V HA -0.149 2.106 4.120 -3.109 0.000 0.240 173 V C 2.608 178.381 176.094 -0.535 0.000 1.040 173 V CA 1.860 63.911 62.300 -0.416 0.000 1.052 173 V CB -0.329 31.177 31.823 -0.529 0.000 0.707 173 V HN 0.570 nan 8.190 nan 0.000 0.469 174 T N -1.420 112.812 114.554 -0.536 0.000 2.904 174 T HA -0.089 2.396 4.350 -3.109 0.000 0.267 174 T C 1.882 176.474 174.700 -0.180 0.000 1.059 174 T CA 1.064 62.898 62.100 -0.443 0.000 1.137 174 T CB -0.335 68.311 68.868 -0.369 0.000 0.879 174 T HN 0.140 nan 8.240 nan 0.000 0.467 175 L N 2.504 123.657 121.223 -0.116 0.000 1.961 175 L HA 0.084 2.559 4.340 -3.109 0.000 0.210 175 L C -0.120 176.737 176.870 -0.021 0.000 1.072 175 L CA 1.854 56.675 54.840 -0.033 0.000 0.749 175 L CB -1.434 40.625 42.059 0.001 0.000 0.889 175 L HN 0.267 nan 8.230 nan 0.000 0.432 176 P HA 0.021 nan 4.420 nan 0.000 0.229 176 P C 0.722 177.992 177.300 -0.050 0.000 1.160 176 P CA 1.409 64.490 63.100 -0.032 0.000 0.777 176 P CB 0.140 31.813 31.700 -0.044 0.000 0.814 177 G N -0.221 108.531 108.800 -0.080 0.000 2.212 177 G HA2 -0.167 1.928 3.960 -3.109 0.000 0.255 177 G HA3 -0.167 1.928 3.960 -3.109 0.000 0.255 177 G C -0.068 174.835 174.900 0.005 0.000 1.062 177 G CA 0.152 45.257 45.100 0.010 0.000 0.815 177 G HN 0.675 nan 8.290 nan 0.000 0.497 178 S N -1.052 114.571 115.700 -0.127 0.000 2.736 178 S HA 0.526 3.131 4.470 -3.109 0.000 0.285 178 S C 0.876 175.391 174.600 -0.142 0.000 1.163 178 S CA -0.012 58.124 58.200 -0.106 0.000 1.025 178 S CB 1.247 64.345 63.200 -0.170 0.000 1.030 178 S HN 1.113 nan 8.310 nan 0.000 0.486 179 L N 6.387 127.575 121.223 -0.058 0.000 2.056 179 L HA 0.094 2.569 4.340 -3.109 0.000 0.207 179 L C 1.725 178.576 176.870 -0.032 0.000 1.078 179 L CA 1.780 56.584 54.840 -0.059 0.000 0.749 179 L CB -0.445 41.627 42.059 0.023 0.000 0.901 179 L HN 0.793 nan 8.230 nan 0.000 0.433 180 I N -0.506 120.059 120.570 -0.009 0.000 2.226 180 I HA -0.293 2.011 4.170 -3.109 0.000 0.245 180 I C 2.539 178.668 176.117 0.020 0.000 1.100 180 I CA 1.435 62.772 61.300 0.062 0.000 1.374 180 I CB -1.337 36.698 38.000 0.059 0.000 1.057 180 I HN 0.292 nan 8.210 nan 0.000 0.413 181 L N 0.322 121.499 121.223 -0.077 0.000 2.083 181 L HA -0.114 2.361 4.340 -3.109 0.000 0.209 181 L C 2.650 179.444 176.870 -0.128 0.000 1.083 181 L CA 1.416 56.188 54.840 -0.113 0.000 0.752 181 L CB -1.117 40.867 42.059 -0.125 0.000 0.899 181 L HN 0.293 nan 8.230 nan 0.000 0.433 182 G N 0.196 108.918 108.800 -0.129 0.000 2.404 182 G HA2 -0.192 1.903 3.960 -3.109 0.000 0.215 182 G HA3 -0.192 1.903 3.960 -3.109 0.000 0.215 182 G C 1.629 176.429 174.900 -0.166 0.000 1.174 182 G CA 0.433 45.439 45.100 -0.155 0.000 0.780 182 G HN 0.212 nan 8.290 nan 0.000 0.537 183 L N 0.721 121.896 121.223 -0.079 0.000 2.083 183 L HA -0.059 2.415 4.340 -3.109 0.000 0.209 183 L C 3.382 180.237 176.870 -0.025 0.000 1.083 183 L CA 0.951 55.787 54.840 -0.007 0.000 0.752 183 L CB -0.378 41.773 42.059 0.154 0.000 0.899 183 L HN 0.310 nan 8.230 nan 0.000 0.433 184 A N -0.432 122.287 122.820 -0.169 0.000 1.972 184 A HA -0.117 2.337 4.320 -3.109 0.000 0.219 184 A C 2.322 179.647 177.584 -0.431 0.000 1.169 184 A CA 1.540 53.194 52.037 -0.640 0.000 0.635 184 A CB -0.617 17.955 19.000 -0.713 0.000 0.810 184 A HN 0.204 nan 8.150 nan 0.000 0.446 185 V N 0.854 120.587 119.914 -0.303 0.000 2.270 185 V HA -0.250 2.005 4.120 -3.109 0.000 0.245 185 V C 2.514 178.379 176.094 -0.381 0.000 1.043 185 V CA 1.978 64.115 62.300 -0.271 0.000 1.014 185 V CB -0.856 30.840 31.823 -0.211 0.000 0.645 185 V HN 0.775 nan 8.190 nan 0.000 0.447 186 I N -1.803 118.423 120.570 -0.573 0.000 2.493 186 I HA -0.088 2.217 4.170 -3.109 0.000 0.254 186 I C 2.197 177.952 176.117 -0.604 0.000 1.160 186 I CA 1.456 62.079 61.300 -1.128 0.000 1.445 186 I CB -0.388 36.586 38.000 -1.710 0.000 1.086 186 I HN 0.073 nan 8.210 nan 0.000 0.433 187 R N 1.788 122.137 120.500 -0.252 0.000 2.317 187 R HA 0.262 2.737 4.340 -3.109 0.000 0.208 187 R C 1.439 177.751 176.300 0.020 0.000 0.914 187 R CA 0.404 56.513 56.100 0.015 0.000 1.060 187 R CB -0.421 30.031 30.300 0.253 0.000 1.015 187 R HN 0.650 nan 8.270 nan 0.000 0.498 188 G N 1.511 110.266 108.800 -0.076 0.000 2.143 188 G HA2 -0.363 1.731 3.960 -3.109 0.000 0.249 188 G HA3 -0.363 1.731 3.960 -3.109 0.000 0.249 188 G C 1.009 175.834 174.900 -0.124 0.000 0.981 188 G CA 0.692 45.774 45.100 -0.031 0.000 0.665 188 G HN 0.344 nan 8.290 nan 0.000 0.528 189 R N 0.771 121.076 120.500 -0.325 0.000 2.093 189 R HA 0.360 2.835 4.340 -3.109 0.000 0.224 189 R C 1.453 177.540 176.300 -0.354 0.000 1.101 189 R CA 1.867 57.667 56.100 -0.500 0.000 0.979 189 R CB -0.174 29.353 30.300 -1.288 0.000 0.877 189 R HN 1.077 nan 8.270 nan 0.000 0.441 190 I N -2.001 118.385 120.570 -0.307 0.000 3.095 190 I HA 0.491 2.796 4.170 -3.109 0.000 0.310 190 I C -1.386 174.663 176.117 -0.115 0.000 1.196 190 I CA -1.447 59.744 61.300 -0.181 0.000 0.985 190 I CB 2.168 40.063 38.000 -0.175 0.000 1.250 190 I HN -0.055 nan 8.210 nan 0.000 0.446 191 D N 2.785 123.153 120.400 -0.054 0.000 2.437 191 D HA 0.505 3.279 4.640 -3.109 0.000 0.259 191 D C 0.907 177.201 176.300 -0.011 0.000 1.118 191 D CA -0.314 53.681 54.000 -0.010 0.000 1.017 191 D CB 1.523 42.336 40.800 0.020 0.000 1.120 191 D HN 0.715 nan 8.370 nan 0.000 0.541 192 A N -0.122 122.705 122.820 0.012 0.000 1.902 192 A HA 0.000 2.455 4.320 -3.109 0.000 0.217 192 A C -0.534 177.076 177.584 0.042 0.000 1.181 192 A CA 1.266 53.311 52.037 0.014 0.000 0.623 192 A CB -1.643 17.367 19.000 0.017 0.000 0.818 192 A HN 0.561 nan 8.150 nan 0.000 0.443 193 P HA -0.096 nan 4.420 nan 0.000 0.216 193 P C 1.428 178.786 177.300 0.097 0.000 1.150 193 P CA 1.764 64.908 63.100 0.074 0.000 0.837 193 P CB -0.239 31.489 31.700 0.046 0.000 0.786 194 T N -0.598 113.986 114.554 0.050 0.000 2.777 194 T HA -0.094 2.391 4.350 -3.109 0.000 0.266 194 T C 1.922 176.648 174.700 0.043 0.000 1.040 194 T CA 1.556 63.678 62.100 0.037 0.000 1.141 194 T CB -0.951 67.919 68.868 0.002 0.000 0.868 194 T HN 0.033 nan 8.240 nan 0.000 0.444 195 A N 1.258 124.094 122.820 0.027 0.000 1.908 195 A HA -0.213 2.241 4.320 -3.109 0.000 0.218 195 A C 2.028 179.654 177.584 0.069 0.000 1.181 195 A CA 2.360 54.408 52.037 0.019 0.000 0.627 195 A CB -1.006 17.983 19.000 -0.018 0.000 0.818 195 A HN 0.662 nan 8.150 nan 0.000 0.445 196 H N 0.007 119.080 119.070 0.005 0.000 2.321 196 H HA 0.006 2.696 4.556 -3.110 0.000 0.300 196 H C 2.190 177.547 175.328 0.048 0.000 1.087 196 H CA 2.131 58.191 56.048 0.020 0.000 1.319 196 H CB -0.373 29.398 29.762 0.014 0.000 1.379 196 H HN 0.380 nan 8.280 nan 0.000 0.501 197 A N 0.708 123.521 122.820 -0.012 0.000 1.883 197 A HA -0.127 2.328 4.320 -3.109 0.000 0.217 197 A C 2.614 180.199 177.584 0.002 0.000 1.186 197 A CA 1.664 53.671 52.037 -0.049 0.000 0.624 197 A CB -1.009 18.008 19.000 0.029 0.000 0.822 197 A HN 0.490 nan 8.150 nan 0.000 0.444 198 L N 0.502 121.773 121.223 0.079 0.000 2.079 198 L HA -0.199 2.275 4.340 -3.109 0.000 0.210 198 L C 2.952 180.038 176.870 0.360 0.000 1.081 198 L CA 1.628 56.609 54.840 0.235 0.000 0.752 198 L CB -0.501 41.714 42.059 0.260 0.000 0.896 198 L HN 0.637 nan 8.230 nan 0.000 0.433 199 S N -0.327 115.460 115.700 0.144 0.000 2.474 199 S HA -0.128 2.476 4.470 -3.109 0.000 0.235 199 S C 1.809 176.489 174.600 0.133 0.000 0.997 199 S CA 0.532 58.800 58.200 0.114 0.000 0.949 199 S CB -0.246 62.956 63.200 0.002 0.000 0.766 199 S HN 0.431 nan 8.310 nan 0.000 0.517 200 R N 0.094 120.619 120.500 0.041 0.000 2.388 200 R HA 0.429 2.904 4.340 -3.109 0.000 0.247 200 R C 1.314 177.647 176.300 0.056 0.000 0.931 200 R CA -0.029 56.074 56.100 0.005 0.000 1.082 200 R CB -0.260 29.964 30.300 -0.128 0.000 1.135 200 R HN 0.451 nan 8.270 nan 0.000 0.525 201 I N 1.108 121.735 120.570 0.095 0.000 2.208 201 I HA -0.319 1.986 4.170 -3.109 0.000 0.245 201 I C 1.329 177.453 176.117 0.012 0.000 1.097 201 I CA 1.459 62.747 61.300 -0.021 0.000 1.363 201 I CB -0.112 37.730 38.000 -0.263 0.000 1.051 201 I HN 0.109 nan 8.210 nan 0.000 0.413 202 D N 0.405 120.838 120.400 0.054 0.000 2.097 202 D HA -0.233 2.542 4.640 -3.109 0.000 0.195 202 D C 2.028 178.409 176.300 0.136 0.000 0.989 202 D CA 1.291 55.337 54.000 0.077 0.000 0.827 202 D CB -0.310 40.551 40.800 0.101 0.000 0.966 202 D HN 0.426 nan 8.370 nan 0.000 0.456 203 E N 0.805 121.072 120.200 0.112 0.000 2.110 203 E HA -0.188 2.297 4.350 -3.109 0.000 0.193 203 E C 1.600 178.255 176.600 0.090 0.000 0.988 203 E CA 0.906 57.370 56.400 0.106 0.000 0.804 203 E CB 0.099 29.846 29.700 0.079 0.000 0.745 203 E HN 0.311 nan 8.360 nan 0.000 0.458 204 E N -0.233 120.009 120.200 0.070 0.000 2.152 204 E HA -0.150 2.335 4.350 -3.109 0.000 0.192 204 E C 1.871 178.493 176.600 0.037 0.000 0.983 204 E CA 0.665 57.089 56.400 0.039 0.000 0.818 204 E CB -0.225 29.485 29.700 0.017 0.000 0.758 204 E HN 0.314 nan 8.360 nan 0.000 0.467 205 F N 2.322 122.227 119.950 -0.075 0.000 2.095 205 F HA -0.273 2.390 4.527 -3.108 0.000 0.298 205 F C 2.617 178.326 175.800 -0.151 0.000 1.104 205 F CA 2.066 59.995 58.000 -0.117 0.000 1.232 205 F CB -0.054 38.872 39.000 -0.122 0.000 0.987 205 F HN -0.076 nan 8.300 nan 0.000 0.475 206 Q N 0.135 119.992 119.800 0.095 0.000 2.119 206 Q HA -0.156 2.319 4.340 -3.109 0.000 0.201 206 Q C 2.212 178.191 176.000 -0.034 0.000 0.972 206 Q CA 1.515 57.326 55.803 0.014 0.000 0.847 206 Q CB -0.352 28.539 28.738 0.255 0.000 0.903 206 Q HN 0.484 nan 8.270 nan 0.000 0.433 207 A N 0.620 123.441 122.820 0.001 0.000 1.930 207 A HA -0.197 2.258 4.320 -3.109 0.000 0.217 207 A C 1.768 179.305 177.584 -0.080 0.000 1.175 207 A CA 1.510 53.550 52.037 0.005 0.000 0.627 207 A CB -0.452 18.560 19.000 0.019 0.000 0.815 207 A HN 0.537 nan 8.150 nan 0.000 0.443 208 E N -0.860 119.233 120.200 -0.178 0.000 2.110 208 E HA -0.185 2.300 4.350 -3.109 0.000 0.193 208 E C 2.311 178.726 176.600 -0.308 0.000 0.988 208 E CA 1.103 57.364 56.400 -0.231 0.000 0.804 208 E CB -0.111 29.418 29.700 -0.285 0.000 0.745 208 E HN 0.589 nan 8.360 nan 0.000 0.458 209 R N -0.339 119.866 120.500 -0.492 0.000 2.062 209 R HA -0.076 2.398 4.340 -3.109 0.000 0.226 209 R C 1.084 177.153 176.300 -0.385 0.000 1.125 209 R CA 1.138 56.847 56.100 -0.652 0.000 0.966 209 R CB 0.205 29.774 30.300 -1.217 0.000 0.861 209 R HN 0.232 nan 8.270 nan 0.000 0.433 210 W N 0.012 121.265 121.300 -0.078 0.000 2.870 210 W HA 0.425 3.221 4.660 -3.108 0.000 0.358 210 W C 0.074 176.575 176.519 -0.030 0.000 1.043 210 W CA 0.563 57.884 57.345 -0.041 0.000 1.692 210 W CB 0.189 29.637 29.460 -0.020 0.000 1.100 210 W HN 0.337 nan 8.180 nan 0.000 0.557 211 G N 1.870 110.749 108.800 0.131 0.000 2.663 211 G HA2 -0.148 1.946 3.960 -3.109 0.000 0.686 211 G HA3 -0.148 1.946 3.960 -3.109 0.000 0.686 211 G C -0.504 174.442 174.900 0.076 0.000 1.246 211 G CA -1.162 43.984 45.100 0.078 0.000 0.795 211 G HN -0.057 nan 8.290 nan 0.000 0.627 212 R N 0.936 121.464 120.500 0.047 0.000 2.297 212 R HA 0.326 2.801 4.340 -3.109 0.000 0.308 212 R C -0.173 176.153 176.300 0.043 0.000 1.029 212 R CA -0.876 55.250 56.100 0.045 0.000 0.929 212 R CB 1.391 31.709 30.300 0.031 0.000 1.046 212 R HN 0.664 nan 8.270 nan 0.000 0.461 213 D N 2.711 123.139 120.400 0.047 0.000 2.458 213 D HA -0.030 2.745 4.640 -3.109 0.000 0.243 213 D C 1.326 177.646 176.300 0.032 0.000 1.146 213 D CA 0.609 54.632 54.000 0.039 0.000 0.877 213 D CB 1.031 41.855 40.800 0.041 0.000 1.176 213 D HN 0.680 nan 8.370 nan 0.000 0.461 214 E N 3.522 123.737 120.200 0.026 0.000 2.219 214 E HA -0.235 2.250 4.350 -3.109 0.000 0.198 214 E C 1.529 178.142 176.600 0.023 0.000 0.998 214 E CA 1.710 58.123 56.400 0.022 0.000 0.818 214 E CB -0.588 29.123 29.700 0.017 0.000 0.741 214 E HN 0.790 nan 8.360 nan 0.000 0.477 215 E N -0.690 119.525 120.200 0.025 0.000 2.442 215 E HA 0.280 2.764 4.350 -3.109 0.000 0.195 215 E C 2.372 178.991 176.600 0.032 0.000 1.030 215 E CA 0.358 56.773 56.400 0.025 0.000 0.869 215 E CB 0.174 29.889 29.700 0.024 0.000 0.857 215 E HN 0.532 nan 8.360 nan 0.000 0.505 216 A N 1.833 124.675 122.820 0.037 0.000 1.933 216 A HA -0.248 2.207 4.320 -3.109 0.000 0.218 216 A C 2.107 179.720 177.584 0.048 0.000 1.175 216 A CA 1.504 53.569 52.037 0.045 0.000 0.628 216 A CB -0.329 18.699 19.000 0.048 0.000 0.814 216 A HN 0.257 nan 8.150 nan 0.000 0.444 217 E N -0.027 120.196 120.200 0.040 0.000 2.047 217 E HA -0.117 2.367 4.350 -3.109 0.000 0.191 217 E C 2.131 178.753 176.600 0.036 0.000 0.987 217 E CA 1.049 57.472 56.400 0.039 0.000 0.799 217 E CB -0.268 29.449 29.700 0.029 0.000 0.752 217 E HN 0.507 nan 8.360 nan 0.000 0.449 218 A N 1.067 123.904 122.820 0.028 0.000 1.933 218 A HA -0.244 2.211 4.320 -3.109 0.000 0.218 218 A C 2.157 179.755 177.584 0.024 0.000 1.175 218 A CA 1.692 53.742 52.037 0.021 0.000 0.628 218 A CB -0.615 18.395 19.000 0.016 0.000 0.814 218 A HN 0.452 nan 8.150 nan 0.000 0.444 219 Q N -0.470 119.351 119.800 0.035 0.000 2.016 219 Q HA -0.117 2.358 4.340 -3.109 0.000 0.200 219 Q C 2.229 178.264 176.000 0.060 0.000 0.978 219 Q CA 1.606 57.435 55.803 0.043 0.000 0.833 219 Q CB -0.357 28.412 28.738 0.052 0.000 0.895 219 Q HN 0.571 nan 8.270 nan 0.000 0.427 220 A N 0.907 123.779 122.820 0.087 0.000 1.908 220 A HA -0.146 2.309 4.320 -3.109 0.000 0.218 220 A C 2.306 179.915 177.584 0.043 0.000 1.181 220 A CA 1.820 53.947 52.037 0.151 0.000 0.627 220 A CB -1.051 18.062 19.000 0.188 0.000 0.818 220 A HN 0.580 nan 8.150 nan 0.000 0.445 221 A N -0.732 122.099 122.820 0.017 0.000 1.908 221 A HA -0.131 2.324 4.320 -3.109 0.000 0.218 221 A C 2.500 180.053 177.584 -0.052 0.000 1.181 221 A CA 2.300 54.323 52.037 -0.024 0.000 0.627 221 A CB -1.004 17.993 19.000 -0.005 0.000 0.818 221 A HN 0.627 nan 8.150 nan 0.000 0.445 222 S N -0.690 114.993 115.700 -0.029 0.000 2.356 222 S HA -0.196 2.409 4.470 -3.109 0.000 0.223 222 S C 2.221 176.788 174.600 -0.056 0.000 1.032 222 S CA 1.589 59.770 58.200 -0.031 0.000 1.005 222 S CB -0.311 62.884 63.200 -0.009 0.000 0.867 222 S HN 0.615 nan 8.310 nan 0.000 0.449 223 R N 0.065 120.529 120.500 -0.060 0.000 2.066 223 R HA -0.000 2.475 4.340 -3.109 0.000 0.232 223 R C 2.395 178.584 176.300 -0.185 0.000 1.131 223 R CA 1.455 57.514 56.100 -0.068 0.000 0.955 223 R CB -0.742 29.576 30.300 0.030 0.000 0.851 223 R HN 0.412 nan 8.270 nan 0.000 0.432 224 L N 1.020 121.981 121.223 -0.436 0.000 2.021 224 L HA -0.219 2.255 4.340 -3.109 0.000 0.215 224 L C 2.188 178.924 176.870 -0.224 0.000 1.074 224 L CA 2.218 56.728 54.840 -0.549 0.000 0.760 224 L CB -0.703 40.951 42.059 -0.675 0.000 0.889 224 L HN 0.183 nan 8.230 nan 0.000 0.433 225 A N -0.726 122.007 122.820 -0.144 0.000 1.930 225 A HA -0.040 2.415 4.320 -3.109 0.000 0.217 225 A C 2.457 180.009 177.584 -0.053 0.000 1.175 225 A CA 1.733 53.725 52.037 -0.075 0.000 0.627 225 A CB -1.137 17.831 19.000 -0.053 0.000 0.815 225 A HN 0.620 nan 8.150 nan 0.000 0.443 226 A N -0.563 122.223 122.820 -0.056 0.000 1.902 226 A HA -0.142 2.313 4.320 -3.109 0.000 0.217 226 A C 2.196 179.764 177.584 -0.026 0.000 1.181 226 A CA 1.931 53.947 52.037 -0.036 0.000 0.623 226 A CB -0.513 18.469 19.000 -0.029 0.000 0.818 226 A HN 0.439 nan 8.150 nan 0.000 0.443 227 M N -0.506 119.070 119.600 -0.040 0.000 2.073 227 M HA -0.181 2.433 4.480 -3.109 0.000 0.258 227 M C 2.241 178.541 176.300 0.001 0.000 1.070 227 M CA 1.757 57.043 55.300 -0.024 0.000 1.103 227 M CB -1.220 31.354 32.600 -0.044 0.000 1.321 227 M HN 0.426 nan 8.290 nan 0.000 0.405 228 R N 0.066 120.561 120.500 -0.008 0.000 2.096 228 R HA -0.157 2.317 4.340 -3.109 0.000 0.235 228 R C 1.817 178.151 176.300 0.058 0.000 1.127 228 R CA 1.351 57.466 56.100 0.026 0.000 0.968 228 R CB -0.370 29.935 30.300 0.009 0.000 0.861 228 R HN 0.412 nan 8.270 nan 0.000 0.440 229 D N -0.026 120.397 120.400 0.038 0.000 2.117 229 D HA -0.078 2.697 4.640 -3.109 0.000 0.198 229 D C 1.913 178.273 176.300 0.099 0.000 0.982 229 D CA 1.242 55.276 54.000 0.057 0.000 0.828 229 D CB -0.125 40.683 40.800 0.012 0.000 0.967 229 D HN 0.036 nan 8.370 nan 0.000 0.464 230 S N 0.352 116.098 115.700 0.077 0.000 2.368 230 S HA -0.162 2.443 4.470 -3.109 0.000 0.224 230 S C 1.829 176.550 174.600 0.201 0.000 1.029 230 S CA 0.912 59.187 58.200 0.126 0.000 0.988 230 S CB -0.070 63.172 63.200 0.069 0.000 0.838 230 S HN 0.371 nan 8.310 nan 0.000 0.462 231 E N 1.108 121.392 120.200 0.139 0.000 2.085 231 E HA -0.249 2.236 4.350 -3.109 0.000 0.194 231 E C 2.234 178.979 176.600 0.242 0.000 0.994 231 E CA 1.058 57.543 56.400 0.141 0.000 0.801 231 E CB -0.047 29.721 29.700 0.112 0.000 0.743 231 E HN 0.162 nan 8.360 nan 0.000 0.453 232 R N 0.103 120.754 120.500 0.253 0.000 2.091 232 R HA -0.162 2.313 4.340 -3.109 0.000 0.238 232 R C 2.074 178.543 176.300 0.282 0.000 1.136 232 R CA 1.703 57.966 56.100 0.272 0.000 0.959 232 R CB -1.085 29.331 30.300 0.194 0.000 0.856 232 R HN 0.297 nan 8.270 nan 0.000 0.437 233 F N 0.165 120.193 119.950 0.130 0.000 2.134 233 F HA -0.180 2.481 4.527 -3.111 0.000 0.299 233 F C 2.060 177.932 175.800 0.120 0.000 1.097 233 F CA 1.835 59.908 58.000 0.121 0.000 1.264 233 F CB -0.492 38.578 39.000 0.117 0.000 1.001 233 F HN 0.202 nan 8.300 nan 0.000 0.479 234 W N 0.851 122.197 121.300 0.077 0.000 2.315 234 W HA -0.292 2.516 4.660 -3.087 0.000 0.323 234 W C 2.406 178.844 176.519 -0.136 0.000 1.233 234 W CA 2.406 59.701 57.345 -0.083 0.000 1.267 234 W CB -0.992 28.353 29.460 -0.192 0.000 1.160 234 W HN 0.116 nan 8.180 nan 0.000 0.474 235 H N 0.433 119.537 119.070 0.056 0.000 2.353 235 H HA -0.111 2.578 4.556 -3.110 0.000 0.300 235 H C 2.453 177.671 175.328 -0.183 0.000 1.090 235 H CA 1.901 57.916 56.048 -0.056 0.000 1.327 235 H CB -0.760 29.057 29.762 0.091 0.000 1.383 235 H HN 0.260 nan 8.280 nan 0.000 0.508 236 L N 0.784 121.982 121.223 -0.043 0.000 2.275 236 L HA -0.094 2.381 4.340 -3.109 0.000 0.215 236 L C 2.122 178.833 176.870 -0.265 0.000 1.119 236 L CA 1.495 56.258 54.840 -0.129 0.000 0.790 236 L CB -0.274 41.730 42.059 -0.091 0.000 0.919 236 L HN 0.345 nan 8.230 nan 0.000 0.443 237 T N -3.951 110.366 114.554 -0.395 0.000 3.086 237 T HA 0.140 2.624 4.350 -3.109 0.000 0.250 237 T C 1.083 175.526 174.700 -0.428 0.000 1.074 237 T CA -0.471 61.361 62.100 -0.446 0.000 0.988 237 T CB 0.093 68.656 68.868 -0.509 0.000 0.988 237 T HN -0.034 nan 8.240 nan 0.000 0.530 238 R N 0.000 120.249 120.500 -0.417 0.000 2.786 238 R HA 0.000 2.475 4.340 -3.109 0.000 0.208 238 R CA 0.000 55.894 56.100 -0.343 0.000 0.921 238 R CB 0.000 30.131 30.300 -0.281 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535