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 3cwr_1_B DATA FIRST_RESID 12 DATA SEQUENCE VPDAVVRESI VGAAQRLLSS GGAAAXTXEG VASEAGIAKK TLYRFASGRA DATA SEQUENCE DLIGLLVESW IAPIFPXXEA DPQDAAAALE RIVYDIAQAV LSREAVSLFR DATA SEQUENCE XLASDADLRN RFLPAYNANG IERSRRELAR WLDQQASAGR LPLPIPAERV DATA SEQUENCE ADLLLSAVIA EPLRQITLGL REPLPAWDIA PRVADAVRLI AP 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.113 176.094 0.032 0.000 1.182 12 V CA 0.000 62.310 62.300 0.016 0.000 1.235 12 V CB 0.000 31.827 31.823 0.006 0.000 1.184 13 P HA 0.357 nan 4.420 nan 0.000 0.269 13 P C 0.389 177.734 177.300 0.074 0.000 1.209 13 P CA -0.082 63.046 63.100 0.047 0.000 0.776 13 P CB 0.652 32.372 31.700 0.033 0.000 0.876 14 D N 1.182 121.657 120.400 0.126 0.000 2.158 14 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 14 D C 1.826 178.232 176.300 0.178 0.000 0.995 14 D CA 1.882 56.037 54.000 0.258 0.000 0.846 14 D CB -0.462 40.496 40.800 0.263 0.000 0.941 14 D HN 0.434 nan 8.370 nan 0.000 0.456 15 A N 0.280 123.161 122.820 0.101 0.000 1.969 15 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 15 A C 2.483 180.065 177.584 -0.004 0.000 1.169 15 A CA 0.944 53.014 52.037 0.055 0.000 0.635 15 A CB -0.487 18.538 19.000 0.042 0.000 0.810 15 A HN 0.160 nan 8.150 nan 0.000 0.445 16 V N -0.536 119.371 119.914 -0.011 0.000 2.379 16 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 16 V C 2.557 178.589 176.094 -0.103 0.000 1.044 16 V CA 1.800 64.075 62.300 -0.042 0.000 1.036 16 V CB -0.453 31.356 31.823 -0.023 0.000 0.664 16 V HN 0.374 nan 8.190 nan 0.000 0.453 17 V N 0.098 119.925 119.914 -0.145 0.000 2.343 17 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 17 V C 2.539 178.341 176.094 -0.486 0.000 1.051 17 V CA 2.331 64.446 62.300 -0.308 0.000 1.036 17 V CB -0.806 30.803 31.823 -0.358 0.000 0.654 17 V HN 0.488 nan 8.190 nan 0.000 0.451 18 R N 0.088 120.305 120.500 -0.470 0.000 2.081 18 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 18 R C 2.322 178.497 176.300 -0.208 0.000 1.131 18 R CA 1.836 57.705 56.100 -0.384 0.000 0.960 18 R CB -0.205 30.039 30.300 -0.093 0.000 0.856 18 R HN 0.607 nan 8.270 nan 0.000 0.436 19 E N -0.125 119.994 120.200 -0.135 0.000 2.085 19 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 19 E C 2.022 178.564 176.600 -0.097 0.000 0.994 19 E CA 1.589 57.938 56.400 -0.086 0.000 0.801 19 E CB -0.020 29.649 29.700 -0.052 0.000 0.743 19 E HN 0.312 nan 8.360 nan 0.000 0.453 20 S N 0.795 116.419 115.700 -0.127 0.000 2.383 20 S HA -0.107 4.362 4.470 -0.002 0.000 0.227 20 S C 2.042 176.567 174.600 -0.124 0.000 1.026 20 S CA 0.695 58.827 58.200 -0.113 0.000 0.981 20 S CB -0.124 63.004 63.200 -0.121 0.000 0.818 20 S HN 0.194 nan 8.310 nan 0.000 0.472 21 I N 0.946 121.407 120.570 -0.180 0.000 2.142 21 I HA -0.144 4.025 4.170 -0.002 0.000 0.240 21 I C 2.181 178.228 176.117 -0.117 0.000 1.078 21 I CA 0.945 62.145 61.300 -0.168 0.000 1.343 21 I CB -0.458 37.400 38.000 -0.237 0.000 1.046 21 I HN 0.133 nan 8.210 nan 0.000 0.405 22 V N 1.039 120.885 119.914 -0.113 0.000 2.407 22 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 22 V C 2.541 178.607 176.094 -0.047 0.000 1.055 22 V CA 2.183 64.430 62.300 -0.089 0.000 1.049 22 V CB -1.378 30.391 31.823 -0.091 0.000 0.662 22 V HN 0.596 nan 8.190 nan 0.000 0.455 23 G N -0.482 108.295 108.800 -0.038 0.000 2.421 23 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 23 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 23 G C 1.792 176.684 174.900 -0.013 0.000 1.171 23 G CA 1.004 46.097 45.100 -0.011 0.000 0.775 23 G HN 0.598 nan 8.290 nan 0.000 0.543 24 A N 1.287 124.085 122.820 -0.036 0.000 1.883 24 A HA 0.195 4.514 4.320 -0.002 0.000 0.217 24 A C 2.837 180.406 177.584 -0.025 0.000 1.186 24 A CA 2.473 54.489 52.037 -0.033 0.000 0.624 24 A CB -0.901 18.069 19.000 -0.051 0.000 0.822 24 A HN 0.831 nan 8.150 nan 0.000 0.444 25 A N -1.074 121.723 122.820 -0.038 0.000 1.902 25 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 25 A C 2.169 179.750 177.584 -0.005 0.000 1.181 25 A CA 2.192 54.206 52.037 -0.037 0.000 0.623 25 A CB -0.540 18.416 19.000 -0.072 0.000 0.818 25 A HN 0.555 nan 8.150 nan 0.000 0.443 26 Q N -0.051 119.759 119.800 0.017 0.000 2.079 26 Q HA -0.115 4.224 4.340 -0.002 0.000 0.200 26 Q C 2.172 178.205 176.000 0.055 0.000 0.974 26 Q CA 1.859 57.704 55.803 0.070 0.000 0.840 26 Q CB -0.282 28.526 28.738 0.117 0.000 0.898 26 Q HN 0.667 nan 8.270 nan 0.000 0.430 27 R N -0.434 120.086 120.500 0.033 0.000 2.091 27 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 27 R C 2.383 178.697 176.300 0.024 0.000 1.136 27 R CA 1.580 57.695 56.100 0.025 0.000 0.959 27 R CB -0.489 29.818 30.300 0.012 0.000 0.856 27 R HN 0.305 nan 8.270 nan 0.000 0.437 28 L N 0.552 121.786 121.223 0.018 0.000 2.056 28 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 28 L C 2.469 179.357 176.870 0.031 0.000 1.078 28 L CA 1.048 55.899 54.840 0.019 0.000 0.749 28 L CB -0.394 41.671 42.059 0.010 0.000 0.901 28 L HN 0.206 nan 8.230 nan 0.000 0.433 29 L N -0.879 120.367 121.223 0.038 0.000 2.042 29 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 29 L C 2.655 179.560 176.870 0.058 0.000 1.076 29 L CA 1.250 56.124 54.840 0.056 0.000 0.749 29 L CB -0.313 41.790 42.059 0.074 0.000 0.893 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 S N -0.834 114.899 115.700 0.055 0.000 2.406 30 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 30 S C 2.087 176.709 174.600 0.035 0.000 1.020 30 S CA 1.298 59.527 58.200 0.049 0.000 0.965 30 S CB -0.012 63.215 63.200 0.046 0.000 0.798 30 S HN 0.616 nan 8.310 nan 0.000 0.488 31 S N 0.474 116.192 115.700 0.030 0.000 2.439 31 S HA 0.224 4.693 4.470 -0.002 0.000 0.224 31 S C 1.408 176.022 174.600 0.023 0.000 1.029 31 S CA 0.657 58.871 58.200 0.023 0.000 0.946 31 S CB 0.070 63.281 63.200 0.018 0.000 0.797 31 S HN 0.460 nan 8.310 nan 0.000 0.504 32 G N -0.164 108.652 108.800 0.027 0.000 4.765 32 G HA2 0.550 4.509 3.960 -0.002 0.000 0.276 32 G HA3 0.550 4.509 3.960 -0.002 0.000 0.276 32 G C 0.623 175.544 174.900 0.034 0.000 0.986 32 G CA 0.231 45.347 45.100 0.027 0.000 0.755 32 G HN 1.057 nan 8.290 nan 0.000 0.391 33 G N 0.007 108.833 108.800 0.042 0.000 2.697 33 G HA2 0.161 4.120 3.960 -0.002 0.000 0.240 33 G HA3 0.161 4.120 3.960 -0.002 0.000 0.240 33 G C 1.343 176.285 174.900 0.071 0.000 1.346 33 G CA 0.444 45.576 45.100 0.054 0.000 0.887 33 G HN 1.328 nan 8.290 nan 0.000 0.569 34 A N -0.946 121.932 122.820 0.097 0.000 1.978 34 A HA 0.242 4.561 4.320 -0.002 0.000 0.220 34 A C 3.000 180.653 177.584 0.115 0.000 1.170 34 A CA 3.468 55.596 52.037 0.152 0.000 0.636 34 A CB -0.951 18.178 19.000 0.215 0.000 0.810 34 A HN 2.416 nan 8.150 nan 0.000 0.448 35 A N -0.375 122.488 122.820 0.072 0.000 1.972 35 A HA 0.369 4.688 4.320 -0.002 0.000 0.219 35 A C 1.631 179.243 177.584 0.047 0.000 1.169 35 A CA 1.385 53.454 52.037 0.052 0.000 0.635 35 A CB -0.838 18.181 19.000 0.032 0.000 0.810 35 A HN 1.010 nan 8.150 nan 0.000 0.446 41 G N 1.352 110.143 108.800 -0.014 0.000 2.418 41 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 41 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 41 G C 1.448 176.332 174.900 -0.026 0.000 1.158 41 G CA 1.260 46.352 45.100 -0.014 0.000 0.771 41 G HN 0.158 nan 8.290 nan 0.000 0.545 42 V N 1.537 121.431 119.914 -0.033 0.000 2.343 42 V HA -0.120 3.999 4.120 -0.002 0.000 0.247 42 V C 3.334 179.389 176.094 -0.064 0.000 1.051 42 V CA 2.004 64.275 62.300 -0.048 0.000 1.036 42 V CB -0.828 30.963 31.823 -0.054 0.000 0.654 42 V HN 0.475 nan 8.190 nan 0.000 0.451 43 A N -0.462 122.313 122.820 -0.075 0.000 1.883 43 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 43 A C 2.498 180.044 177.584 -0.064 0.000 1.186 43 A CA 2.376 54.361 52.037 -0.086 0.000 0.624 43 A CB -0.779 18.157 19.000 -0.107 0.000 0.822 43 A HN 0.503 nan 8.150 nan 0.000 0.444 44 S N -0.379 115.292 115.700 -0.049 0.000 2.359 44 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 44 S C 1.949 176.528 174.600 -0.035 0.000 1.035 44 S CA 1.386 59.565 58.200 -0.036 0.000 1.018 44 S CB -0.321 62.864 63.200 -0.025 0.000 0.876 44 S HN 0.580 nan 8.310 nan 0.000 0.448 45 E N 1.140 121.319 120.200 -0.036 0.000 2.153 45 E HA -0.029 4.320 4.350 -0.002 0.000 0.194 45 E C 2.045 178.619 176.600 -0.043 0.000 0.988 45 E CA 0.998 57.377 56.400 -0.034 0.000 0.811 45 E CB -0.293 29.389 29.700 -0.029 0.000 0.746 45 E HN 0.497 nan 8.360 nan 0.000 0.466 46 A N -0.305 122.480 122.820 -0.059 0.000 2.178 46 A HA 0.274 4.593 4.320 -0.002 0.000 0.211 46 A C 1.612 179.154 177.584 -0.070 0.000 1.157 46 A CA 1.033 53.025 52.037 -0.075 0.000 0.780 46 A CB -0.003 18.933 19.000 -0.107 0.000 0.828 46 A HN 0.255 nan 8.150 nan 0.000 0.476 47 G N -0.306 108.460 108.800 -0.056 0.000 2.149 47 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.235 47 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.235 47 G C 0.087 174.958 174.900 -0.048 0.000 1.018 47 G CA 0.435 45.507 45.100 -0.046 0.000 0.728 47 G HN 1.412 nan 8.290 nan 0.000 0.508 48 I N -3.365 117.170 120.570 -0.058 0.000 3.042 48 I HA 0.934 5.103 4.170 -0.002 0.000 0.310 48 I C 0.269 176.353 176.117 -0.056 0.000 1.117 48 I CA -1.271 59.997 61.300 -0.053 0.000 1.003 48 I CB 1.970 39.931 38.000 -0.066 0.000 1.228 48 I HN 0.445 nan 8.210 nan 0.000 0.443 49 A N 2.737 125.530 122.820 -0.045 0.000 2.286 49 A HA 0.432 4.751 4.320 -0.002 0.000 0.286 49 A C 0.890 178.412 177.584 -0.103 0.000 1.097 49 A CA -0.533 51.471 52.037 -0.055 0.000 0.821 49 A CB 0.727 19.712 19.000 -0.025 0.000 1.076 49 A HN 0.912 nan 8.150 nan 0.000 0.490 50 K N 0.414 120.723 120.400 -0.151 0.000 2.103 50 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 50 K C 1.953 178.378 176.600 -0.291 0.000 1.048 50 K CA 2.105 58.177 56.287 -0.359 0.000 0.930 50 K CB -0.155 32.131 32.500 -0.357 0.000 0.716 50 K HN 0.809 nan 8.250 nan 0.000 0.444 51 K N -0.032 120.347 120.400 -0.036 0.000 2.211 51 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 51 K C 1.626 178.277 176.600 0.086 0.000 1.047 51 K CA 1.777 58.121 56.287 0.095 0.000 0.935 51 K CB -0.164 32.386 32.500 0.083 0.000 0.728 51 K HN -0.071 nan 8.250 nan 0.000 0.452 52 T N 1.483 116.062 114.554 0.043 0.000 2.852 52 T HA -0.023 4.326 4.350 -0.002 0.000 0.256 52 T C 1.633 176.443 174.700 0.184 0.000 1.038 52 T CA 0.704 62.872 62.100 0.114 0.000 1.141 52 T CB -0.192 68.730 68.868 0.090 0.000 0.869 52 T HN 0.150 nan 8.240 nan 0.000 0.439 53 L N 0.851 122.089 121.223 0.024 0.000 2.043 53 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 53 L C 1.897 178.844 176.870 0.128 0.000 1.075 53 L CA 1.845 56.695 54.840 0.015 0.000 0.752 53 L CB -1.028 40.909 42.059 -0.203 0.000 0.891 53 L HN 0.261 nan 8.230 nan 0.000 0.432 54 Y N 0.017 120.384 120.300 0.111 0.000 2.497 54 Y HA -0.098 4.454 4.550 0.004 0.000 0.292 54 Y C 2.579 178.497 175.900 0.031 0.000 1.137 54 Y CA 0.807 58.945 58.100 0.063 0.000 1.285 54 Y CB -0.613 37.867 38.460 0.034 0.000 0.991 54 Y HN 0.252 nan 8.280 nan 0.000 0.556 55 R N -1.523 119.070 120.500 0.154 0.000 2.189 55 R HA -0.086 4.253 4.340 -0.002 0.000 0.223 55 R C 1.139 177.280 176.300 -0.265 0.000 1.092 55 R CA 1.307 57.343 56.100 -0.107 0.000 0.989 55 R CB -0.253 29.868 30.300 -0.298 0.000 0.876 55 R HN 0.308 nan 8.270 nan 0.000 0.457 56 F N -0.882 119.092 119.950 0.039 0.000 2.602 56 F HA 0.367 4.894 4.527 -0.001 0.000 0.284 56 F C 0.632 176.443 175.800 0.018 0.000 1.111 56 F CA -0.245 57.763 58.000 0.014 0.000 1.405 56 F CB 0.604 39.599 39.000 -0.009 0.000 1.121 56 F HN -0.160 nan 8.300 nan 0.000 0.603 57 A N -0.752 122.201 122.820 0.222 0.000 2.488 57 A HA 0.581 4.900 4.320 -0.002 0.000 0.295 57 A C 0.205 177.919 177.584 0.217 0.000 1.045 57 A CA -0.358 51.773 52.037 0.156 0.000 0.703 57 A CB 0.891 19.954 19.000 0.105 0.000 1.271 57 A HN -0.044 nan 8.150 nan 0.000 0.400 58 S N 0.449 116.242 115.700 0.155 0.000 2.503 58 S HA 0.463 4.932 4.470 -0.002 0.000 0.217 58 S C 0.891 175.588 174.600 0.162 0.000 0.999 58 S CA 0.739 59.029 58.200 0.151 0.000 0.914 58 S CB 0.322 63.543 63.200 0.034 0.000 0.782 58 S HN 1.640 nan 8.310 nan 0.000 0.520 59 G N 0.119 109.001 108.800 0.137 0.000 2.489 59 G HA2 0.360 4.319 3.960 -0.002 0.000 0.305 59 G HA3 0.360 4.319 3.960 -0.002 0.000 0.305 59 G C -0.260 174.688 174.900 0.080 0.000 1.311 59 G CA -0.861 44.314 45.100 0.125 0.000 0.813 59 G HN -0.018 nan 8.290 nan 0.000 0.480 60 R N -0.331 120.225 120.500 0.095 0.000 2.096 60 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 60 R C 2.834 179.025 176.300 -0.181 0.000 1.127 60 R CA 1.665 57.768 56.100 0.005 0.000 0.968 60 R CB -0.329 30.068 30.300 0.161 0.000 0.861 60 R HN 0.502 nan 8.270 nan 0.000 0.440 61 A N 1.593 124.424 122.820 0.019 0.000 1.902 61 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 61 A C 1.522 179.058 177.584 -0.080 0.000 1.181 61 A CA 1.775 53.803 52.037 -0.015 0.000 0.623 61 A CB -0.324 18.790 19.000 0.189 0.000 0.818 61 A HN 0.154 nan 8.150 nan 0.000 0.443 62 D N -0.009 120.376 120.400 -0.026 0.000 2.178 62 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 62 D C 1.933 178.192 176.300 -0.067 0.000 0.974 62 D CA 0.799 54.786 54.000 -0.021 0.000 0.841 62 D CB -0.297 40.518 40.800 0.025 0.000 0.953 62 D HN 0.465 nan 8.370 nan 0.000 0.478 63 L N 0.500 121.661 121.223 -0.102 0.000 2.046 63 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 63 L C 2.330 179.077 176.870 -0.203 0.000 1.077 63 L CA 0.559 55.318 54.840 -0.134 0.000 0.747 63 L CB -0.271 41.707 42.059 -0.136 0.000 0.896 63 L HN 0.054 nan 8.230 nan 0.000 0.432 64 I N 0.286 120.682 120.570 -0.291 0.000 2.226 64 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 64 I C 2.665 178.656 176.117 -0.210 0.000 1.100 64 I CA 1.795 62.918 61.300 -0.294 0.000 1.374 64 I CB -1.875 35.882 38.000 -0.405 0.000 1.057 64 I HN 0.248 nan 8.210 nan 0.000 0.413 65 G N 0.827 109.538 108.800 -0.148 0.000 2.418 65 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 65 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 65 G C 1.861 176.668 174.900 -0.155 0.000 1.158 65 G CA 0.323 45.353 45.100 -0.116 0.000 0.771 65 G HN 0.308 nan 8.290 nan 0.000 0.545 66 L N -0.432 120.705 121.223 -0.143 0.000 2.046 66 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 66 L C 2.692 179.415 176.870 -0.245 0.000 1.077 66 L CA 0.533 55.290 54.840 -0.139 0.000 0.747 66 L CB -0.361 41.645 42.059 -0.089 0.000 0.896 66 L HN 0.246 nan 8.230 nan 0.000 0.432 67 L N -0.575 120.447 121.223 -0.335 0.000 2.005 67 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 67 L C 2.362 178.610 176.870 -1.037 0.000 1.072 67 L CA 1.671 56.180 54.840 -0.551 0.000 0.744 67 L CB -0.416 41.361 42.059 -0.469 0.000 0.895 67 L HN -0.092 nan 8.230 nan 0.000 0.433 68 V N 0.067 119.458 119.914 -0.871 0.000 2.343 68 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 68 V C 2.602 178.440 176.094 -0.427 0.000 1.051 68 V CA 1.941 63.742 62.300 -0.832 0.000 1.036 68 V CB -0.769 30.794 31.823 -0.434 0.000 0.654 68 V HN 0.645 nan 8.190 nan 0.000 0.451 69 E N 0.970 120.995 120.200 -0.292 0.000 2.110 69 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 69 E C 2.268 178.804 176.600 -0.106 0.000 0.988 69 E CA 1.624 57.940 56.400 -0.141 0.000 0.804 69 E CB -0.158 29.482 29.700 -0.100 0.000 0.745 69 E HN 0.734 nan 8.360 nan 0.000 0.458 70 S N -0.509 115.074 115.700 -0.195 0.000 2.447 70 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 70 S C 1.516 176.170 174.600 0.090 0.000 1.006 70 S CA 0.572 58.725 58.200 -0.078 0.000 0.957 70 S CB -0.478 62.656 63.200 -0.111 0.000 0.773 70 S HN 0.422 nan 8.310 nan 0.000 0.507 71 W N 1.872 123.160 121.300 -0.020 0.000 2.523 71 W HA 0.284 4.945 4.660 0.001 0.000 0.278 71 W C 1.878 178.380 176.519 -0.028 0.000 1.236 71 W CA -0.032 57.296 57.345 -0.028 0.000 1.306 71 W CB -0.666 28.773 29.460 -0.033 0.000 1.101 71 W HN 0.546 nan 8.180 nan 0.000 0.577 72 I N -2.897 117.789 120.570 0.193 0.000 3.939 72 I HA 0.409 4.578 4.170 -0.002 0.000 0.313 72 I C 2.041 178.226 176.117 0.113 0.000 1.274 72 I CA 0.590 61.969 61.300 0.132 0.000 1.301 72 I CB -1.179 36.892 38.000 0.118 0.000 1.105 72 I HN -0.217 nan 8.210 nan 0.000 0.427 73 A N 2.459 125.329 122.820 0.084 0.000 1.940 73 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 73 A C 0.123 177.755 177.584 0.081 0.000 1.176 73 A CA 1.915 53.997 52.037 0.075 0.000 0.631 73 A CB -2.190 16.836 19.000 0.043 0.000 0.814 73 A HN 0.505 nan 8.150 nan 0.000 0.446 74 P HA 0.061 nan 4.420 nan 0.000 0.241 74 P C 1.203 178.507 177.300 0.007 0.000 1.191 74 P CA 0.410 63.533 63.100 0.038 0.000 0.771 74 P CB -0.073 31.644 31.700 0.029 0.000 0.929 75 I N -1.703 118.868 120.570 0.002 0.000 2.233 75 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 75 I C 2.055 178.015 176.117 -0.261 0.000 1.093 75 I CA 1.507 62.717 61.300 -0.150 0.000 1.380 75 I CB -0.507 37.377 38.000 -0.194 0.000 1.067 75 I HN -0.171 nan 8.210 nan 0.000 0.413 76 F N 0.474 120.407 119.950 -0.029 0.000 2.270 76 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 76 F C -0.390 175.409 175.800 -0.003 0.000 1.087 76 F CA -0.201 57.782 58.000 -0.029 0.000 1.365 76 F CB -1.899 37.091 39.000 -0.016 0.000 1.056 76 F HN 0.050 nan 8.300 nan 0.000 0.506 81 A N 0.802 123.753 122.820 0.218 0.000 2.208 81 A HA 0.299 4.618 4.320 -0.002 0.000 0.209 81 A C 0.637 178.222 177.584 0.002 0.000 1.161 81 A CA 1.058 53.178 52.037 0.138 0.000 0.782 81 A CB 0.349 19.403 19.000 0.090 0.000 0.816 81 A HN 0.475 nan 8.150 nan 0.000 0.477 82 D N 0.449 120.877 120.400 0.048 0.000 2.945 82 D HA 0.201 4.840 4.640 -0.002 0.000 0.369 82 D C -2.700 173.622 176.300 0.036 0.000 1.294 82 D CA -0.748 53.255 54.000 0.005 0.000 0.778 82 D CB 0.721 41.523 40.800 0.003 0.000 1.188 82 D HN 0.290 nan 8.370 nan 0.000 0.479 83 P HA 0.114 nan 4.420 nan 0.000 0.272 83 P C 0.675 178.005 177.300 0.050 0.000 1.230 83 P CA -0.054 63.101 63.100 0.093 0.000 0.788 83 P CB 1.780 33.588 31.700 0.181 0.000 0.949 84 Q N -0.289 119.537 119.800 0.044 0.000 2.212 84 Q HA -0.027 4.312 4.340 -0.002 0.000 0.199 84 Q C 0.220 176.239 176.000 0.031 0.000 0.950 84 Q CA 0.865 56.684 55.803 0.026 0.000 0.863 84 Q CB 0.202 28.952 28.738 0.020 0.000 0.944 84 Q HN 0.485 nan 8.270 nan 0.000 0.465 85 D N -0.590 119.840 120.400 0.049 0.000 2.462 85 D HA 0.284 4.923 4.640 -0.002 0.000 0.249 85 D C 0.150 176.509 176.300 0.098 0.000 1.117 85 D CA -0.221 53.812 54.000 0.055 0.000 0.900 85 D CB 1.109 41.933 40.800 0.041 0.000 1.039 85 D HN 0.088 nan 8.370 nan 0.000 0.516 86 A N 3.112 125.994 122.820 0.103 0.000 1.933 86 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 86 A C 2.079 179.816 177.584 0.256 0.000 1.175 86 A CA 1.771 53.920 52.037 0.187 0.000 0.628 86 A CB -0.283 18.755 19.000 0.063 0.000 0.814 86 A HN 0.559 nan 8.150 nan 0.000 0.444 87 A N -0.226 122.682 122.820 0.147 0.000 1.898 87 A HA 0.222 4.541 4.320 -0.002 0.000 0.216 87 A C 2.482 180.123 177.584 0.095 0.000 1.181 87 A CA 1.876 53.987 52.037 0.123 0.000 0.620 87 A CB -0.923 18.122 19.000 0.076 0.000 0.819 87 A HN 1.007 nan 8.150 nan 0.000 0.442 88 A N -0.154 122.710 122.820 0.073 0.000 1.930 88 A HA 0.212 4.531 4.320 -0.002 0.000 0.217 88 A C 2.462 180.060 177.584 0.023 0.000 1.175 88 A CA 1.880 53.936 52.037 0.033 0.000 0.627 88 A CB -0.899 18.113 19.000 0.020 0.000 0.815 88 A HN 0.998 nan 8.150 nan 0.000 0.443 89 A N -0.549 122.318 122.820 0.079 0.000 1.930 89 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 89 A C 2.092 179.609 177.584 -0.111 0.000 1.175 89 A CA 1.665 53.729 52.037 0.044 0.000 0.627 89 A CB -0.533 18.616 19.000 0.250 0.000 0.815 89 A HN 0.622 nan 8.150 nan 0.000 0.443 90 L N 0.303 121.520 121.223 -0.009 0.000 2.056 90 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 90 L C 2.141 178.952 176.870 -0.098 0.000 1.078 90 L CA 2.307 57.079 54.840 -0.114 0.000 0.749 90 L CB -0.764 41.378 42.059 0.139 0.000 0.901 90 L HN 0.520 nan 8.230 nan 0.000 0.433 91 E N -0.885 119.294 120.200 -0.035 0.000 2.118 91 E HA -0.281 4.068 4.350 -0.002 0.000 0.195 91 E C 2.247 178.815 176.600 -0.053 0.000 0.992 91 E CA 1.068 57.452 56.400 -0.027 0.000 0.804 91 E CB -0.141 29.547 29.700 -0.021 0.000 0.741 91 E HN 0.248 nan 8.360 nan 0.000 0.458 92 R N 1.293 121.731 120.500 -0.104 0.000 2.075 92 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 92 R C 2.007 178.226 176.300 -0.134 0.000 1.126 92 R CA 1.119 57.144 56.100 -0.124 0.000 0.963 92 R CB -0.535 29.679 30.300 -0.144 0.000 0.858 92 R HN 0.169 nan 8.270 nan 0.000 0.435 93 I N -0.383 120.038 120.570 -0.250 0.000 2.179 93 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 93 I C 2.031 178.015 176.117 -0.222 0.000 1.088 93 I CA 1.201 62.281 61.300 -0.367 0.000 1.357 93 I CB -0.235 37.414 38.000 -0.584 0.000 1.051 93 I HN -0.041 nan 8.210 nan 0.000 0.409 94 V N 0.109 119.945 119.914 -0.131 0.000 2.343 94 V HA -0.328 3.791 4.120 -0.002 0.000 0.247 94 V C 2.270 178.347 176.094 -0.029 0.000 1.051 94 V CA 1.945 64.210 62.300 -0.058 0.000 1.036 94 V CB -0.858 30.954 31.823 -0.018 0.000 0.654 94 V HN 0.416 nan 8.190 nan 0.000 0.451 95 Y N 1.540 121.763 120.300 -0.129 0.000 2.128 95 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 95 Y C 2.377 178.188 175.900 -0.150 0.000 1.154 95 Y CA 2.220 60.242 58.100 -0.130 0.000 1.149 95 Y CB -0.279 38.108 38.460 -0.122 0.000 0.976 95 Y HN 0.313 nan 8.280 nan 0.000 0.505 96 D N 0.170 120.583 120.400 0.022 0.000 2.144 96 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 96 D C 2.282 178.486 176.300 -0.160 0.000 0.978 96 D CA 1.720 55.670 54.000 -0.083 0.000 0.833 96 D CB -0.332 40.410 40.800 -0.098 0.000 0.961 96 D HN 0.468 nan 8.370 nan 0.000 0.470 97 I N 1.123 121.606 120.570 -0.145 0.000 2.179 97 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 97 I C 2.472 178.505 176.117 -0.140 0.000 1.088 97 I CA 1.080 62.315 61.300 -0.107 0.000 1.357 97 I CB -0.213 37.754 38.000 -0.055 0.000 1.051 97 I HN -0.075 nan 8.210 nan 0.000 0.409 98 A N 0.096 122.806 122.820 -0.184 0.000 1.908 98 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 98 A C 2.260 179.654 177.584 -0.317 0.000 1.181 98 A CA 1.431 53.329 52.037 -0.232 0.000 0.627 98 A CB -0.498 18.349 19.000 -0.255 0.000 0.818 98 A HN 0.404 nan 8.150 nan 0.000 0.445 99 Q N -0.575 118.980 119.800 -0.408 0.000 2.170 99 Q HA -0.104 4.235 4.340 -0.002 0.000 0.203 99 Q C 2.340 178.151 176.000 -0.315 0.000 0.976 99 Q CA 1.543 57.097 55.803 -0.416 0.000 0.858 99 Q CB -0.662 27.816 28.738 -0.433 0.000 0.907 99 Q HN 0.688 nan 8.270 nan 0.000 0.433 100 A N 0.569 123.240 122.820 -0.248 0.000 1.968 100 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 100 A C 2.048 179.469 177.584 -0.272 0.000 1.169 100 A CA 1.547 53.451 52.037 -0.222 0.000 0.638 100 A CB -0.186 18.768 19.000 -0.077 0.000 0.812 100 A HN 0.273 nan 8.150 nan 0.000 0.446 101 V N -4.149 115.648 119.914 -0.195 0.000 3.578 101 V HA 0.397 4.516 4.120 -0.002 0.000 0.290 101 V C 1.042 177.036 176.094 -0.167 0.000 1.376 101 V CA 0.482 62.696 62.300 -0.144 0.000 1.083 101 V CB -0.125 31.665 31.823 -0.055 0.000 0.911 101 V HN 0.301 nan 8.190 nan 0.000 0.433 102 L N 1.773 122.869 121.223 -0.212 0.000 2.959 102 L HA 0.388 4.727 4.340 -0.002 0.000 0.259 102 L C 1.139 177.888 176.870 -0.203 0.000 1.185 102 L CA 0.246 54.982 54.840 -0.172 0.000 0.998 102 L CB 0.486 42.449 42.059 -0.160 0.000 1.337 102 L HN 0.437 nan 8.230 nan 0.000 0.555 103 S N -0.690 114.842 115.700 -0.279 0.000 2.608 103 S HA 0.106 4.575 4.470 -0.002 0.000 0.261 103 S C 1.211 175.693 174.600 -0.197 0.000 1.314 103 S CA -0.410 57.626 58.200 -0.274 0.000 0.992 103 S CB 1.286 64.255 63.200 -0.384 0.000 0.935 103 S HN 0.321 nan 8.310 nan 0.000 0.564 104 R N 0.411 120.824 120.500 -0.145 0.000 2.096 104 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 104 R C 1.737 177.997 176.300 -0.067 0.000 1.127 104 R CA 1.877 57.934 56.100 -0.072 0.000 0.968 104 R CB -0.413 29.859 30.300 -0.046 0.000 0.861 104 R HN 0.799 nan 8.270 nan 0.000 0.440 105 E N 0.127 120.247 120.200 -0.134 0.000 2.072 105 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 105 E C 1.799 178.350 176.600 -0.083 0.000 0.985 105 E CA 1.410 57.767 56.400 -0.071 0.000 0.801 105 E CB -0.211 29.450 29.700 -0.065 0.000 0.750 105 E HN 0.455 nan 8.360 nan 0.000 0.452 106 A N 0.443 123.029 122.820 -0.390 0.000 1.898 106 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 106 A C 2.418 180.057 177.584 0.092 0.000 1.181 106 A CA 1.423 53.290 52.037 -0.284 0.000 0.620 106 A CB -0.633 18.072 19.000 -0.492 0.000 0.819 106 A HN 0.154 nan 8.150 nan 0.000 0.442 107 V N -0.348 119.591 119.914 0.042 0.000 2.548 107 V HA -0.155 3.964 4.120 -0.002 0.000 0.249 107 V C 2.724 178.940 176.094 0.204 0.000 1.055 107 V CA 2.016 64.412 62.300 0.160 0.000 1.065 107 V CB -0.629 31.257 31.823 0.106 0.000 0.681 107 V HN 0.658 nan 8.190 nan 0.000 0.462 108 S N 0.182 115.963 115.700 0.133 0.000 2.382 108 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 108 S C 1.958 176.648 174.600 0.149 0.000 1.027 108 S CA 1.789 60.062 58.200 0.123 0.000 0.991 108 S CB -0.290 62.966 63.200 0.093 0.000 0.823 108 S HN 0.424 nan 8.310 nan 0.000 0.469 109 L N 0.846 122.205 121.223 0.228 0.000 2.017 109 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 109 L C 1.964 178.930 176.870 0.160 0.000 1.073 109 L CA 1.988 56.973 54.840 0.241 0.000 0.745 109 L CB -1.270 41.049 42.059 0.434 0.000 0.894 109 L HN 0.475 nan 8.230 nan 0.000 0.432 110 F N 0.656 120.683 119.950 0.128 0.000 2.095 110 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 110 F C 1.961 177.764 175.800 0.005 0.000 1.104 110 F CA 1.185 59.221 58.000 0.059 0.000 1.232 110 F CB -0.389 38.705 39.000 0.158 0.000 0.987 110 F HN 0.047 nan 8.300 nan 0.000 0.475 114 A N 0.054 122.621 122.820 -0.421 0.000 2.019 114 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 114 A C 2.077 179.531 177.584 -0.216 0.000 1.164 114 A CA 2.313 54.120 52.037 -0.383 0.000 0.644 114 A CB -0.308 18.335 19.000 -0.594 0.000 0.805 114 A HN 0.375 nan 8.150 nan 0.000 0.449 115 S N -1.005 114.585 115.700 -0.184 0.000 2.548 115 S HA 0.078 4.547 4.470 -0.002 0.000 0.215 115 S C 0.070 174.611 174.600 -0.098 0.000 0.976 115 S CA 0.153 58.282 58.200 -0.118 0.000 0.908 115 S CB 0.132 63.275 63.200 -0.095 0.000 0.781 115 S HN 0.621 nan 8.310 nan 0.000 0.519 116 D N 0.277 120.610 120.400 -0.113 0.000 2.479 116 D HA 0.493 5.132 4.640 -0.002 0.000 0.246 116 D C 0.449 176.680 176.300 -0.116 0.000 1.336 116 D CA -0.286 53.652 54.000 -0.104 0.000 0.967 116 D CB 1.401 42.139 40.800 -0.104 0.000 1.275 116 D HN -0.001 nan 8.370 nan 0.000 0.577 117 A N 3.410 126.173 122.820 -0.095 0.000 1.972 117 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 117 A C 1.697 179.217 177.584 -0.108 0.000 1.169 117 A CA 1.889 53.873 52.037 -0.088 0.000 0.635 117 A CB -0.188 18.773 19.000 -0.064 0.000 0.810 117 A HN 0.609 nan 8.150 nan 0.000 0.446 118 D N -0.397 119.930 120.400 -0.121 0.000 2.144 118 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 118 D C 1.823 177.979 176.300 -0.240 0.000 0.978 118 D CA 1.005 54.916 54.000 -0.147 0.000 0.833 118 D CB -0.141 40.581 40.800 -0.130 0.000 0.961 118 D HN 0.418 nan 8.370 nan 0.000 0.470 119 L N -0.169 120.888 121.223 -0.276 0.000 2.093 119 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 119 L C 2.669 179.315 176.870 -0.374 0.000 1.085 119 L CA 0.763 55.319 54.840 -0.472 0.000 0.755 119 L CB -0.318 41.536 42.059 -0.342 0.000 0.904 119 L HN 0.048 nan 8.230 nan 0.000 0.435 120 R N -0.004 120.376 120.500 -0.200 0.000 2.073 120 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 120 R C 2.073 178.323 176.300 -0.084 0.000 1.134 120 R CA 1.768 57.801 56.100 -0.111 0.000 0.952 120 R CB -0.504 29.746 30.300 -0.084 0.000 0.850 120 R HN 0.326 nan 8.270 nan 0.000 0.433 121 N N 0.971 119.606 118.700 -0.109 0.000 2.104 121 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 121 N C 1.659 177.126 175.510 -0.071 0.000 1.024 121 N CA 1.559 54.564 53.050 -0.074 0.000 0.853 121 N CB 0.073 38.514 38.487 -0.076 0.000 1.008 121 N HN 0.116 nan 8.380 nan 0.000 0.424 122 R N -1.630 118.765 120.500 -0.174 0.000 2.075 122 R HA 0.040 4.379 4.340 -0.002 0.000 0.226 122 R C 0.942 177.310 176.300 0.113 0.000 1.114 122 R CA 1.100 57.115 56.100 -0.141 0.000 0.972 122 R CB -0.077 29.966 30.300 -0.427 0.000 0.869 122 R HN 0.273 nan 8.270 nan 0.000 0.437 123 F N -0.796 119.156 119.950 0.002 0.000 2.720 123 F HA 0.150 4.674 4.527 -0.006 0.000 0.301 123 F C 1.565 177.398 175.800 0.054 0.000 1.103 123 F CA -0.799 57.213 58.000 0.021 0.000 1.291 123 F CB -0.547 38.452 39.000 -0.001 0.000 1.086 123 F HN -0.086 nan 8.300 nan 0.000 0.592 124 L N 2.174 123.518 121.223 0.202 0.000 2.042 124 L HA -0.032 4.307 4.340 -0.002 0.000 0.210 124 L C -0.736 176.262 176.870 0.214 0.000 1.076 124 L CA 2.250 57.205 54.840 0.191 0.000 0.749 124 L CB -1.738 40.387 42.059 0.109 0.000 0.893 124 L HN -0.128 nan 8.230 nan 0.000 0.432 125 P HA -0.142 nan 4.420 nan 0.000 0.215 125 P C 1.570 178.943 177.300 0.122 0.000 1.153 125 P CA 2.023 65.196 63.100 0.122 0.000 0.853 125 P CB -0.202 31.552 31.700 0.090 0.000 0.788 126 A N -1.385 121.516 122.820 0.134 0.000 1.898 126 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 126 A C 2.316 179.962 177.584 0.103 0.000 1.181 126 A CA 1.465 53.556 52.037 0.091 0.000 0.620 126 A CB -1.896 17.141 19.000 0.061 0.000 0.819 126 A HN 0.167 nan 8.150 nan 0.000 0.442 127 Y N 1.067 121.388 120.300 0.035 0.000 2.145 127 Y HA -0.231 4.317 4.550 -0.004 0.000 0.286 127 Y C 2.339 178.273 175.900 0.057 0.000 1.145 127 Y CA 2.167 60.292 58.100 0.042 0.000 1.148 127 Y CB -0.324 38.197 38.460 0.101 0.000 0.981 127 Y HN 0.462 nan 8.280 nan 0.000 0.507 128 N N -0.028 118.771 118.700 0.165 0.000 2.216 128 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 128 N C 1.884 177.391 175.510 -0.006 0.000 1.017 128 N CA 1.016 54.102 53.050 0.061 0.000 0.861 128 N CB -0.185 38.387 38.487 0.141 0.000 0.986 128 N HN 0.474 nan 8.380 nan 0.000 0.428 129 A N 0.656 123.485 122.820 0.015 0.000 2.015 129 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 129 A C 1.666 179.232 177.584 -0.030 0.000 1.163 129 A CA 0.957 52.993 52.037 -0.001 0.000 0.646 129 A CB -0.144 18.863 19.000 0.012 0.000 0.806 129 A HN 0.382 nan 8.150 nan 0.000 0.448 130 N N -0.799 117.866 118.700 -0.059 0.000 2.205 130 N HA 0.103 4.842 4.740 -0.002 0.000 0.201 130 N C 0.975 176.424 175.510 -0.101 0.000 1.128 130 N CA 0.719 53.723 53.050 -0.077 0.000 0.867 130 N CB 0.718 39.151 38.487 -0.091 0.000 0.996 130 N HN 0.436 nan 8.380 nan 0.000 0.503 131 G N 1.000 109.718 108.800 -0.136 0.000 3.075 131 G HA2 0.147 4.106 3.960 -0.002 0.000 0.156 131 G HA3 0.147 4.106 3.960 -0.002 0.000 0.156 131 G C 1.012 175.873 174.900 -0.066 0.000 1.403 131 G CA -0.334 44.683 45.100 -0.138 0.000 1.033 131 G HN 0.009 nan 8.290 nan 0.000 0.589 132 I N 0.755 121.282 120.570 -0.071 0.000 2.381 132 I HA -0.168 4.001 4.170 -0.002 0.000 0.255 132 I C 2.744 178.854 176.117 -0.011 0.000 1.140 132 I CA 2.193 63.479 61.300 -0.024 0.000 1.404 132 I CB -0.234 37.748 38.000 -0.029 0.000 1.075 132 I HN 0.470 nan 8.210 nan 0.000 0.433 133 E N 0.325 120.510 120.200 -0.024 0.000 2.110 133 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 133 E C 2.425 179.016 176.600 -0.016 0.000 0.988 133 E CA 1.648 58.040 56.400 -0.013 0.000 0.804 133 E CB -0.335 29.357 29.700 -0.012 0.000 0.745 133 E HN 0.679 nan 8.360 nan 0.000 0.458 134 R N 0.189 120.677 120.500 -0.020 0.000 2.073 134 R HA -0.038 4.301 4.340 -0.002 0.000 0.229 134 R C 2.992 179.274 176.300 -0.029 0.000 1.120 134 R CA 1.635 57.719 56.100 -0.026 0.000 0.967 134 R CB -0.356 29.932 30.300 -0.020 0.000 0.862 134 R HN 0.520 nan 8.270 nan 0.000 0.436 135 S N 0.803 116.516 115.700 0.021 0.000 2.382 135 S HA -0.179 4.290 4.470 -0.002 0.000 0.228 135 S C 1.994 176.617 174.600 0.038 0.000 1.027 135 S CA 0.912 59.166 58.200 0.090 0.000 0.991 135 S CB -0.278 63.012 63.200 0.150 0.000 0.823 135 S HN 0.281 nan 8.310 nan 0.000 0.469 136 R N 1.425 121.936 120.500 0.017 0.000 2.073 136 R HA -0.022 4.317 4.340 -0.002 0.000 0.234 136 R C 2.666 178.953 176.300 -0.023 0.000 1.134 136 R CA 1.440 57.547 56.100 0.013 0.000 0.952 136 R CB -0.239 30.068 30.300 0.012 0.000 0.850 136 R HN 0.442 nan 8.270 nan 0.000 0.433 137 R N 0.479 120.948 120.500 -0.052 0.000 2.075 137 R HA -0.109 4.230 4.340 -0.002 0.000 0.232 137 R C 1.993 178.208 176.300 -0.141 0.000 1.126 137 R CA 1.893 57.951 56.100 -0.071 0.000 0.963 137 R CB 0.033 30.296 30.300 -0.062 0.000 0.858 137 R HN 0.377 nan 8.270 nan 0.000 0.435 138 E N 0.114 120.149 120.200 -0.273 0.000 2.072 138 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 138 E C 1.920 178.186 176.600 -0.557 0.000 0.985 138 E CA 1.052 57.095 56.400 -0.594 0.000 0.801 138 E CB -0.134 28.869 29.700 -1.161 0.000 0.750 138 E HN 0.196 nan 8.360 nan 0.000 0.452 139 L N 1.152 122.202 121.223 -0.289 0.000 2.083 139 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 139 L C 2.224 179.179 176.870 0.143 0.000 1.083 139 L CA 1.754 56.645 54.840 0.085 0.000 0.752 139 L CB -0.533 41.641 42.059 0.192 0.000 0.899 139 L HN 0.026 nan 8.230 nan 0.000 0.433 140 A N -0.317 122.535 122.820 0.052 0.000 1.908 140 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 140 A C 2.405 180.029 177.584 0.067 0.000 1.181 140 A CA 1.814 53.888 52.037 0.062 0.000 0.627 140 A CB -0.526 18.487 19.000 0.022 0.000 0.818 140 A HN 0.506 nan 8.150 nan 0.000 0.445 141 R N -2.276 118.243 120.500 0.032 0.000 2.073 141 R HA -0.203 4.136 4.340 -0.002 0.000 0.234 141 R C 2.090 178.446 176.300 0.094 0.000 1.134 141 R CA 1.645 57.763 56.100 0.030 0.000 0.952 141 R CB -0.454 29.838 30.300 -0.014 0.000 0.850 141 R HN 0.785 nan 8.270 nan 0.000 0.433 142 W N 1.619 122.901 121.300 -0.029 0.000 2.358 142 W HA -0.123 4.536 4.660 -0.003 0.000 0.303 142 W C 1.716 178.260 176.519 0.041 0.000 1.208 142 W CA 1.223 58.592 57.345 0.039 0.000 1.274 142 W CB -0.246 29.298 29.460 0.141 0.000 1.138 142 W HN -0.050 nan 8.180 nan 0.000 0.515 143 L N 0.228 121.638 121.223 0.311 0.000 2.083 143 L HA -0.241 4.098 4.340 -0.002 0.000 0.209 143 L C 2.207 179.047 176.870 -0.049 0.000 1.083 143 L CA 1.600 56.519 54.840 0.133 0.000 0.752 143 L CB -0.889 41.292 42.059 0.204 0.000 0.899 143 L HN -0.085 nan 8.230 nan 0.000 0.433 144 D N -0.289 120.096 120.400 -0.024 0.000 2.144 144 D HA -0.183 4.456 4.640 -0.002 0.000 0.199 144 D C 2.317 178.553 176.300 -0.107 0.000 0.984 144 D CA 1.080 55.050 54.000 -0.050 0.000 0.834 144 D CB 0.017 40.803 40.800 -0.025 0.000 0.955 144 D HN 0.409 nan 8.370 nan 0.000 0.465 145 Q N -0.203 119.498 119.800 -0.166 0.000 2.084 145 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 145 Q C 2.114 177.953 176.000 -0.268 0.000 0.978 145 Q CA 0.893 56.568 55.803 -0.213 0.000 0.844 145 Q CB 0.022 28.599 28.738 -0.268 0.000 0.898 145 Q HN 0.262 nan 8.270 nan 0.000 0.426 146 Q N -0.066 119.494 119.800 -0.399 0.000 2.172 146 Q HA -0.009 4.330 4.340 -0.002 0.000 0.200 146 Q C 1.970 177.853 176.000 -0.196 0.000 0.964 146 Q CA 1.276 56.855 55.803 -0.374 0.000 0.855 146 Q CB -0.261 28.139 28.738 -0.562 0.000 0.918 146 Q HN 0.373 nan 8.270 nan 0.000 0.444 147 A N 0.625 123.356 122.820 -0.148 0.000 1.929 147 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 147 A C 2.397 179.937 177.584 -0.073 0.000 1.176 147 A CA 1.434 53.422 52.037 -0.082 0.000 0.628 147 A CB -0.338 18.631 19.000 -0.052 0.000 0.816 147 A HN 0.284 nan 8.150 nan 0.000 0.444 148 S N -0.280 115.369 115.700 -0.085 0.000 2.423 148 S HA 0.063 4.532 4.470 -0.002 0.000 0.231 148 S C 1.861 176.422 174.600 -0.065 0.000 1.014 148 S CA 0.936 59.096 58.200 -0.066 0.000 0.965 148 S CB -0.185 62.975 63.200 -0.067 0.000 0.785 148 S HN 0.749 nan 8.310 nan 0.000 0.495 149 A N 0.242 123.011 122.820 -0.085 0.000 2.275 149 A HA 0.530 4.849 4.320 -0.002 0.000 0.212 149 A C 1.532 179.080 177.584 -0.060 0.000 1.201 149 A CA 0.548 52.541 52.037 -0.074 0.000 0.843 149 A CB -0.711 18.232 19.000 -0.095 0.000 0.873 149 A HN 0.742 nan 8.150 nan 0.000 0.492 150 G N -0.321 108.445 108.800 -0.057 0.000 2.179 150 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.257 150 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.257 150 G C 0.951 175.825 174.900 -0.043 0.000 1.010 150 G CA 0.905 45.980 45.100 -0.041 0.000 0.736 150 G HN 0.590 nan 8.290 nan 0.000 0.513 151 R N -0.932 119.530 120.500 -0.064 0.000 2.173 151 R HA 0.487 4.826 4.340 -0.002 0.000 0.208 151 R C 0.885 177.156 176.300 -0.049 0.000 1.035 151 R CA 0.634 56.697 56.100 -0.062 0.000 1.004 151 R CB 0.130 30.372 30.300 -0.097 0.000 0.917 151 R HN 0.394 nan 8.270 nan 0.000 0.462 152 L N 2.231 123.418 121.223 -0.059 0.000 2.457 152 L HA 0.387 4.726 4.340 -0.002 0.000 0.259 152 L C -2.493 174.365 176.870 -0.020 0.000 1.377 152 L CA -1.993 52.830 54.840 -0.028 0.000 0.887 152 L CB 2.063 44.104 42.059 -0.029 0.000 1.085 152 L HN -0.012 nan 8.230 nan 0.000 0.509 153 P HA 0.200 nan 4.420 nan 0.000 0.271 153 P C -0.940 176.364 177.300 0.007 0.000 1.216 153 P CA 0.097 63.194 63.100 -0.006 0.000 0.776 153 P CB 1.193 32.890 31.700 -0.004 0.000 0.881 154 L N 4.919 126.145 121.223 0.006 0.000 2.385 154 L HA 0.376 4.715 4.340 -0.002 0.000 0.273 154 L C -1.084 175.793 176.870 0.012 0.000 0.990 154 L CA -1.733 53.116 54.840 0.015 0.000 0.821 154 L CB 2.235 44.305 42.059 0.019 0.000 1.279 154 L HN 0.234 nan 8.230 nan 0.000 0.412 155 P HA 0.100 nan 4.420 nan 0.000 0.231 155 P C -0.066 177.242 177.300 0.012 0.000 1.168 155 P CA 0.731 63.838 63.100 0.012 0.000 0.779 155 P CB 0.423 32.132 31.700 0.014 0.000 0.844 156 I N -4.851 115.728 120.570 0.015 0.000 3.174 156 I HA 0.649 4.818 4.170 -0.002 0.000 0.313 156 I C -3.009 173.117 176.117 0.016 0.000 1.155 156 I CA -3.383 57.926 61.300 0.015 0.000 0.977 156 I CB 1.457 39.467 38.000 0.017 0.000 1.248 156 I HN -0.449 nan 8.210 nan 0.000 0.453 157 P HA 0.110 nan 4.420 nan 0.000 0.267 157 P C 0.460 177.773 177.300 0.022 0.000 1.200 157 P CA 0.076 63.184 63.100 0.015 0.000 0.772 157 P CB 0.923 32.630 31.700 0.012 0.000 0.855 158 A N 2.638 125.472 122.820 0.023 0.000 1.948 158 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 158 A C 2.084 179.693 177.584 0.042 0.000 1.177 158 A CA 2.140 54.200 52.037 0.038 0.000 0.636 158 A CB -1.323 17.699 19.000 0.037 0.000 0.815 158 A HN 0.592 nan 8.150 nan 0.000 0.449 159 E N -0.379 119.838 120.200 0.029 0.000 2.110 159 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 159 E C 1.961 178.578 176.600 0.029 0.000 0.988 159 E CA 1.102 57.517 56.400 0.026 0.000 0.804 159 E CB -0.662 29.048 29.700 0.016 0.000 0.745 159 E HN 0.672 nan 8.360 nan 0.000 0.458 160 R N 0.408 120.924 120.500 0.028 0.000 2.073 160 R HA 0.139 4.478 4.340 -0.002 0.000 0.229 160 R C 2.687 179.007 176.300 0.035 0.000 1.120 160 R CA 1.294 57.411 56.100 0.028 0.000 0.967 160 R CB -1.391 28.923 30.300 0.023 0.000 0.862 160 R HN 0.436 nan 8.270 nan 0.000 0.436 161 V N 1.714 121.652 119.914 0.041 0.000 2.287 161 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 161 V C 2.607 178.737 176.094 0.060 0.000 1.053 161 V CA 1.947 64.278 62.300 0.051 0.000 1.027 161 V CB -1.047 30.812 31.823 0.060 0.000 0.646 161 V HN 0.304 nan 8.190 nan 0.000 0.447 162 A N 0.245 123.104 122.820 0.066 0.000 1.873 162 A HA -0.352 3.967 4.320 -0.002 0.000 0.218 162 A C 2.135 179.750 177.584 0.052 0.000 1.193 162 A CA 2.420 54.499 52.037 0.070 0.000 0.629 162 A CB -0.821 18.219 19.000 0.068 0.000 0.826 162 A HN 0.594 nan 8.150 nan 0.000 0.447 163 D N -0.133 120.291 120.400 0.040 0.000 2.084 163 D HA -0.119 4.520 4.640 -0.002 0.000 0.194 163 D C 1.902 178.221 176.300 0.031 0.000 0.990 163 D CA 1.518 55.537 54.000 0.032 0.000 0.826 163 D CB -0.343 40.474 40.800 0.027 0.000 0.971 163 D HN 0.414 nan 8.370 nan 0.000 0.453 164 L N -0.132 121.111 121.223 0.033 0.000 2.056 164 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 164 L C 2.565 179.454 176.870 0.033 0.000 1.078 164 L CA 0.475 55.334 54.840 0.031 0.000 0.749 164 L CB -0.432 41.645 42.059 0.030 0.000 0.901 164 L HN 0.161 nan 8.230 nan 0.000 0.433 165 L N -0.048 121.200 121.223 0.040 0.000 1.994 165 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 165 L C 2.339 179.230 176.870 0.035 0.000 1.071 165 L CA 1.778 56.644 54.840 0.043 0.000 0.745 165 L CB -0.530 41.563 42.059 0.057 0.000 0.892 165 L HN 0.080 nan 8.230 nan 0.000 0.431 166 L N -1.030 120.213 121.223 0.034 0.000 2.042 166 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 166 L C 2.469 179.348 176.870 0.015 0.000 1.076 166 L CA 1.503 56.357 54.840 0.023 0.000 0.749 166 L CB -0.702 41.373 42.059 0.025 0.000 0.893 166 L HN 0.282 nan 8.230 nan 0.000 0.432 167 S N -0.191 115.520 115.700 0.017 0.000 2.368 167 S HA -0.137 4.332 4.470 -0.002 0.000 0.224 167 S C 2.212 176.821 174.600 0.016 0.000 1.029 167 S CA 1.082 59.289 58.200 0.012 0.000 0.988 167 S CB -0.285 62.924 63.200 0.016 0.000 0.838 167 S HN 0.499 nan 8.310 nan 0.000 0.462 168 A N 1.061 123.894 122.820 0.022 0.000 1.908 168 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 168 A C 2.312 179.915 177.584 0.031 0.000 1.181 168 A CA 1.712 53.765 52.037 0.026 0.000 0.627 168 A CB -0.774 18.243 19.000 0.030 0.000 0.818 168 A HN 0.366 nan 8.150 nan 0.000 0.445 169 V N -0.755 119.178 119.914 0.031 0.000 2.446 169 V HA -0.072 4.047 4.120 -0.002 0.000 0.244 169 V C 2.203 178.323 176.094 0.042 0.000 1.039 169 V CA 1.738 64.062 62.300 0.040 0.000 1.045 169 V CB -0.336 31.505 31.823 0.029 0.000 0.681 169 V HN 0.543 nan 8.190 nan 0.000 0.459 170 I N -0.300 120.280 120.570 0.017 0.000 3.339 170 I HA 0.106 4.275 4.170 -0.002 0.000 0.285 170 I C 2.482 178.596 176.117 -0.005 0.000 1.201 170 I CA 0.880 62.180 61.300 0.001 0.000 1.434 170 I CB -0.256 37.726 38.000 -0.031 0.000 1.152 170 I HN 0.197 nan 8.210 nan 0.000 0.443 171 A N 0.991 123.806 122.820 -0.008 0.000 1.873 171 A HA -0.229 4.090 4.320 -0.002 0.000 0.215 171 A C 2.194 179.768 177.584 -0.017 0.000 1.186 171 A CA 2.017 54.037 52.037 -0.027 0.000 0.616 171 A CB -0.453 18.538 19.000 -0.016 0.000 0.823 171 A HN 0.379 nan 8.150 nan 0.000 0.442 172 E N 0.316 120.518 120.200 0.004 0.000 2.051 172 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 172 E C -0.669 175.937 176.600 0.009 0.000 0.991 172 E CA 1.917 58.319 56.400 0.003 0.000 0.799 172 E CB -1.206 28.494 29.700 -0.001 0.000 0.748 172 E HN 0.387 nan 8.360 nan 0.000 0.449 173 P HA -0.147 nan 4.420 nan 0.000 0.216 173 P C 1.518 178.869 177.300 0.085 0.000 1.153 173 P CA 1.136 64.307 63.100 0.117 0.000 0.858 173 P CB -0.140 31.743 31.700 0.305 0.000 0.789 174 L N -0.075 121.158 121.223 0.017 0.000 2.012 174 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 174 L C 2.482 179.342 176.870 -0.016 0.000 1.073 174 L CA 1.908 56.715 54.840 -0.055 0.000 0.748 174 L CB -1.042 40.889 42.059 -0.214 0.000 0.891 174 L HN -0.204 nan 8.230 nan 0.000 0.431 175 R N -0.912 119.584 120.500 -0.007 0.000 2.083 175 R HA -0.219 4.120 4.340 -0.002 0.000 0.237 175 R C 2.302 178.631 176.300 0.049 0.000 1.137 175 R CA 2.191 58.317 56.100 0.043 0.000 0.951 175 R CB -0.286 30.031 30.300 0.029 0.000 0.851 175 R HN 0.586 nan 8.270 nan 0.000 0.434 176 Q N -0.039 119.772 119.800 0.018 0.000 2.050 176 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 176 Q C 2.224 178.238 176.000 0.024 0.000 0.980 176 Q CA 1.877 57.676 55.803 -0.007 0.000 0.840 176 Q CB -0.106 28.588 28.738 -0.073 0.000 0.898 176 Q HN 0.443 nan 8.270 nan 0.000 0.424 177 I N 0.093 120.702 120.570 0.065 0.000 2.315 177 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 177 I C 2.174 178.350 176.117 0.099 0.000 1.117 177 I CA 0.999 62.357 61.300 0.097 0.000 1.404 177 I CB -0.348 37.735 38.000 0.139 0.000 1.071 177 I HN 0.172 nan 8.210 nan 0.000 0.419 178 T N 1.359 115.990 114.554 0.127 0.000 2.720 178 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 178 T C 1.763 176.527 174.700 0.107 0.000 1.037 178 T CA 1.320 63.523 62.100 0.172 0.000 1.144 178 T CB -0.218 68.828 68.868 0.298 0.000 0.864 178 T HN 0.269 nan 8.240 nan 0.000 0.444 179 L N 0.057 121.327 121.223 0.080 0.000 2.591 179 L HA 0.272 4.611 4.340 -0.002 0.000 0.228 179 L C 1.880 178.768 176.870 0.031 0.000 1.133 179 L CA 0.317 55.185 54.840 0.048 0.000 0.880 179 L CB -0.267 41.813 42.059 0.036 0.000 1.033 179 L HN 0.480 nan 8.230 nan 0.000 0.450 180 G N 0.076 108.897 108.800 0.035 0.000 2.148 180 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.254 180 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.254 180 G C 0.797 175.698 174.900 0.003 0.000 0.981 180 G CA 0.347 45.462 45.100 0.024 0.000 0.670 180 G HN 0.324 nan 8.290 nan 0.000 0.528 181 L N -1.182 120.035 121.223 -0.012 0.000 2.217 181 L HA 0.222 4.561 4.340 -0.002 0.000 0.211 181 L C 1.850 178.669 176.870 -0.084 0.000 1.107 181 L CA 1.035 55.847 54.840 -0.046 0.000 0.783 181 L CB -0.082 41.943 42.059 -0.057 0.000 0.919 181 L HN 0.282 nan 8.230 nan 0.000 0.442 182 R N -0.899 119.558 120.500 -0.072 0.000 2.774 182 R HA 0.340 4.679 4.340 -0.002 0.000 0.272 182 R C -0.772 175.559 176.300 0.052 0.000 1.000 182 R CA -0.936 55.106 56.100 -0.097 0.000 0.906 182 R CB 1.867 31.977 30.300 -0.316 0.000 1.227 182 R HN -0.177 nan 8.270 nan 0.000 0.468 183 E N 1.708 121.989 120.200 0.135 0.000 2.345 183 E HA 0.284 4.633 4.350 -0.002 0.000 0.259 183 E C -2.209 174.561 176.600 0.284 0.000 1.117 183 E CA -2.031 54.475 56.400 0.176 0.000 0.913 183 E CB 0.392 30.178 29.700 0.143 0.000 1.057 183 E HN 0.224 nan 8.360 nan 0.000 0.432 184 P HA 0.063 nan 4.420 nan 0.000 0.270 184 P C 0.002 177.267 177.300 -0.059 0.000 1.223 184 P CA -0.053 63.087 63.100 0.067 0.000 0.785 184 P CB 0.434 32.130 31.700 -0.007 0.000 0.923 185 L N 3.475 124.551 121.223 -0.244 0.000 2.483 185 L HA 0.074 4.413 4.340 -0.002 0.000 0.276 185 L C -1.246 175.454 176.870 -0.283 0.000 1.213 185 L CA -0.957 53.603 54.840 -0.466 0.000 0.843 185 L CB -0.030 41.690 42.059 -0.564 0.000 1.107 185 L HN 0.355 nan 8.230 nan 0.000 0.487 186 P HA 0.137 nan 4.420 nan 0.000 0.248 186 P C 0.443 177.609 177.300 -0.223 0.000 1.708 186 P CA -0.077 62.842 63.100 -0.301 0.000 1.062 186 P CB 0.650 32.230 31.700 -0.200 0.000 1.562 187 A N -0.016 122.701 122.820 -0.171 0.000 2.015 187 A HA 0.006 4.325 4.320 -0.002 0.000 0.219 187 A C 0.909 178.549 177.584 0.093 0.000 1.163 187 A CA 0.596 52.632 52.037 -0.001 0.000 0.646 187 A CB -0.727 18.335 19.000 0.105 0.000 0.806 187 A HN 0.491 nan 8.150 nan 0.000 0.448 188 W N -1.964 119.322 121.300 -0.024 0.000 2.962 188 W HA 0.612 5.271 4.660 -0.002 0.000 0.341 188 W C -1.834 174.681 176.519 -0.007 0.000 1.155 188 W CA -1.533 55.804 57.345 -0.014 0.000 1.165 188 W CB 0.449 29.900 29.460 -0.016 0.000 1.435 188 W HN 0.020 nan 8.180 nan 0.000 0.546 189 D N 1.905 122.454 120.400 0.249 0.000 2.347 189 D HA 0.190 4.829 4.640 -0.002 0.000 0.235 189 D C 0.276 176.691 176.300 0.192 0.000 1.149 189 D CA -0.207 53.866 54.000 0.121 0.000 0.850 189 D CB 0.879 41.764 40.800 0.141 0.000 1.061 189 D HN 0.449 nan 8.370 nan 0.000 0.487 190 I N 3.204 123.744 120.570 -0.050 0.000 3.728 190 I HA 0.039 4.208 4.170 -0.002 0.000 0.307 190 I C 1.828 178.035 176.117 0.151 0.000 1.276 190 I CA 0.177 61.492 61.300 0.024 0.000 1.285 190 I CB 0.249 38.063 38.000 -0.311 0.000 1.038 190 I HN 0.496 nan 8.210 nan 0.000 0.445 191 A N 2.087 125.035 122.820 0.214 0.000 1.917 191 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 191 A C -0.204 177.444 177.584 0.107 0.000 1.182 191 A CA 1.714 53.858 52.037 0.177 0.000 0.633 191 A CB -1.909 17.130 19.000 0.064 0.000 0.819 191 A HN 0.334 nan 8.150 nan 0.000 0.448 192 P HA -0.149 nan 4.420 nan 0.000 0.217 192 P C 1.739 179.091 177.300 0.086 0.000 1.150 192 P CA 1.399 64.548 63.100 0.081 0.000 0.832 192 P CB -0.114 31.636 31.700 0.083 0.000 0.787 193 R N -0.087 120.483 120.500 0.117 0.000 2.075 193 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 193 R C 1.886 178.237 176.300 0.084 0.000 1.126 193 R CA 1.335 57.499 56.100 0.106 0.000 0.963 193 R CB -0.815 29.578 30.300 0.155 0.000 0.858 193 R HN -0.010 nan 8.270 nan 0.000 0.435 194 V N 1.109 121.078 119.914 0.092 0.000 2.343 194 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 194 V C 2.497 178.625 176.094 0.056 0.000 1.051 194 V CA 1.956 64.301 62.300 0.075 0.000 1.036 194 V CB -0.761 31.123 31.823 0.102 0.000 0.654 194 V HN 0.547 nan 8.190 nan 0.000 0.451 195 A N -0.137 122.714 122.820 0.051 0.000 1.902 195 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 195 A C 2.006 179.612 177.584 0.037 0.000 1.181 195 A CA 2.079 54.137 52.037 0.036 0.000 0.623 195 A CB -0.630 18.386 19.000 0.026 0.000 0.818 195 A HN 0.542 nan 8.150 nan 0.000 0.443 196 D N -0.005 120.420 120.400 0.041 0.000 2.117 196 D HA -0.032 4.607 4.640 -0.002 0.000 0.197 196 D C 2.245 178.567 176.300 0.037 0.000 0.987 196 D CA 1.491 55.513 54.000 0.037 0.000 0.829 196 D CB -0.435 40.388 40.800 0.038 0.000 0.961 196 D HN 0.422 nan 8.370 nan 0.000 0.460 197 A N 0.608 123.453 122.820 0.042 0.000 1.902 197 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 197 A C 2.533 180.143 177.584 0.042 0.000 1.181 197 A CA 1.155 53.217 52.037 0.041 0.000 0.623 197 A CB -0.739 18.287 19.000 0.043 0.000 0.818 197 A HN 0.139 nan 8.150 nan 0.000 0.443 198 V N -0.084 119.857 119.914 0.045 0.000 2.343 198 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 198 V C 2.835 178.956 176.094 0.046 0.000 1.051 198 V CA 2.164 64.494 62.300 0.050 0.000 1.036 198 V CB -1.003 30.851 31.823 0.052 0.000 0.654 198 V HN 0.657 nan 8.190 nan 0.000 0.451 199 R N -0.462 120.061 120.500 0.038 0.000 2.120 199 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 199 R C 2.044 178.363 176.300 0.031 0.000 1.123 199 R CA 1.884 58.003 56.100 0.032 0.000 0.975 199 R CB -0.845 29.471 30.300 0.027 0.000 0.866 199 R HN 0.594 nan 8.270 nan 0.000 0.446 200 L N -0.786 120.456 121.223 0.032 0.000 2.221 200 L HA 0.444 4.783 4.340 -0.002 0.000 0.202 200 L C 2.115 179.003 176.870 0.030 0.000 1.074 200 L CA 1.575 56.432 54.840 0.028 0.000 0.795 200 L CB 0.020 42.096 42.059 0.027 0.000 0.960 200 L HN 0.278 nan 8.230 nan 0.000 0.458 201 I N -0.999 119.593 120.570 0.036 0.000 3.339 201 I HA 0.197 4.366 4.170 -0.002 0.000 0.285 201 I C 0.749 176.893 176.117 0.046 0.000 1.201 201 I CA 0.660 61.984 61.300 0.039 0.000 1.434 201 I CB 0.164 38.189 38.000 0.042 0.000 1.152 201 I HN 0.214 nan 8.210 nan 0.000 0.443 202 A N 1.928 124.780 122.820 0.053 0.000 3.415 202 A HA 0.422 4.741 4.320 -0.002 0.000 0.244 202 A C -2.482 175.138 177.584 0.061 0.000 0.988 202 A CA -0.844 51.230 52.037 0.063 0.000 0.991 202 A CB -0.514 18.539 19.000 0.088 0.000 1.240 202 A HN -0.059 nan 8.150 nan 0.000 0.541 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.125 63.100 0.041 0.000 0.800 203 P CB 0.000 31.718 31.700 0.031 0.000 0.726