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 2zl0_1_K DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.279 176.300 -0.035 0.000 2.045 20 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 20 D CB 0.000 40.822 40.800 0.037 0.000 0.688 21 I N 2.211 122.714 120.570 -0.112 0.000 2.133 21 I HA -0.093 4.077 4.170 0.000 0.000 0.238 21 I C 1.319 177.314 176.117 -0.202 0.000 1.074 21 I CA 1.577 62.742 61.300 -0.226 0.000 1.342 21 I CB -0.366 37.376 38.000 -0.431 0.000 1.053 21 I HN 0.600 nan 8.210 nan 0.000 0.404 22 Y N 0.344 120.644 120.300 -0.001 0.000 2.403 22 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 22 Y C 2.698 178.608 175.900 0.017 0.000 1.143 22 Y CA 1.298 59.402 58.100 0.007 0.000 1.257 22 Y CB -0.984 37.481 38.460 0.009 0.000 0.984 22 Y HN 0.165 nan 8.280 nan 0.000 0.550 23 S N -0.778 114.998 115.700 0.126 0.000 2.425 23 S HA -0.073 4.397 4.470 0.000 0.000 0.225 23 S C 2.125 176.763 174.600 0.063 0.000 1.024 23 S CA 0.380 58.630 58.200 0.082 0.000 0.951 23 S CB -0.007 63.221 63.200 0.048 0.000 0.796 23 S HN 0.290 nan 8.310 nan 0.000 0.498 24 R N 1.667 122.187 120.500 0.033 0.000 2.075 24 R HA 0.159 4.499 4.340 0.000 0.000 0.226 24 R C 1.932 178.256 176.300 0.039 0.000 1.114 24 R CA 0.968 57.083 56.100 0.025 0.000 0.972 24 R CB -0.783 29.514 30.300 -0.006 0.000 0.869 24 R HN 0.395 nan 8.270 nan 0.000 0.437 25 L N 0.970 122.213 121.223 0.034 0.000 2.275 25 L HA -0.157 4.183 4.340 0.000 0.000 0.215 25 L C 2.352 179.279 176.870 0.095 0.000 1.119 25 L CA 0.342 55.211 54.840 0.048 0.000 0.790 25 L CB -0.411 41.666 42.059 0.030 0.000 0.919 25 L HN 0.144 nan 8.230 nan 0.000 0.443 26 L N -0.082 121.213 121.223 0.120 0.000 2.141 26 L HA -0.143 4.197 4.340 0.000 0.000 0.209 26 L C 2.478 179.444 176.870 0.160 0.000 1.094 26 L CA 1.680 56.615 54.840 0.158 0.000 0.763 26 L CB -0.554 41.612 42.059 0.178 0.000 0.908 26 L HN 0.039 nan 8.230 nan 0.000 0.437 27 K N -0.296 120.184 120.400 0.133 0.000 2.147 27 K HA -0.132 4.188 4.320 0.000 0.000 0.205 27 K C 1.409 178.058 176.600 0.082 0.000 1.049 27 K CA 1.258 57.615 56.287 0.117 0.000 0.936 27 K CB -0.432 32.122 32.500 0.090 0.000 0.722 27 K HN 0.353 nan 8.250 nan 0.000 0.446 28 D N 0.437 120.883 120.400 0.076 0.000 2.378 28 D HA -0.004 4.636 4.640 0.000 0.000 0.227 28 D C -0.220 176.127 176.300 0.078 0.000 1.012 28 D CA 0.188 54.228 54.000 0.066 0.000 0.905 28 D CB 0.084 40.921 40.800 0.062 0.000 0.895 28 D HN 0.116 nan 8.370 nan 0.000 0.532 29 R N -0.628 119.925 120.500 0.087 0.000 3.532 29 R HA -0.171 4.169 4.340 0.000 0.000 0.284 29 R C -0.618 175.754 176.300 0.120 0.000 1.140 29 R CA 0.361 56.512 56.100 0.085 0.000 0.768 29 R CB -2.622 27.707 30.300 0.049 0.000 1.252 29 R HN 0.300 nan 8.270 nan 0.000 0.454 30 I N 1.045 121.705 120.570 0.150 0.000 2.355 30 I HA 0.313 4.483 4.170 0.000 0.000 0.288 30 I C 0.415 176.655 176.117 0.206 0.000 0.999 30 I CA -1.014 60.413 61.300 0.211 0.000 1.163 30 I CB 2.000 40.124 38.000 0.207 0.000 1.316 30 I HN -0.206 nan 8.210 nan 0.000 0.454 31 V N 7.309 127.355 119.914 0.220 0.000 2.398 31 V HA 0.349 4.469 4.120 0.000 0.000 0.286 31 V C -0.211 176.013 176.094 0.216 0.000 1.026 31 V CA -0.631 61.779 62.300 0.184 0.000 0.868 31 V CB 2.019 33.926 31.823 0.140 0.000 0.982 31 V HN 0.415 nan 8.190 nan 0.000 0.443 32 L N 5.513 126.837 121.223 0.170 0.000 2.265 32 L HA 0.533 4.873 4.340 0.000 0.000 0.289 32 L C -0.453 176.460 176.870 0.072 0.000 1.033 32 L CA 0.119 55.051 54.840 0.154 0.000 0.814 32 L CB 1.280 43.430 42.059 0.153 0.000 1.203 32 L HN 0.621 nan 8.230 nan 0.000 0.423 33 L N 4.177 125.457 121.223 0.094 0.000 2.276 33 L HA 0.579 4.919 4.340 0.000 0.000 0.286 33 L C -0.686 176.212 176.870 0.046 0.000 1.024 33 L CA 0.161 55.033 54.840 0.053 0.000 0.826 33 L CB 0.887 42.986 42.059 0.066 0.000 1.211 33 L HN 0.604 nan 8.230 nan 0.000 0.422 34 S N 2.975 118.680 115.700 0.007 0.000 2.513 34 S HA 0.894 5.364 4.470 0.000 0.000 0.299 34 S C 0.063 174.666 174.600 0.004 0.000 1.087 34 S CA 0.063 58.270 58.200 0.012 0.000 1.012 34 S CB 1.781 64.981 63.200 -0.001 0.000 1.044 34 S HN 1.162 nan 8.310 nan 0.000 0.485 35 G N 2.427 111.237 108.800 0.016 0.000 2.750 35 G HA2 -0.186 3.774 3.960 0.000 0.000 0.228 35 G HA3 -0.186 3.774 3.960 0.000 0.000 0.228 35 G C -0.712 174.195 174.900 0.011 0.000 1.367 35 G CA -0.632 44.475 45.100 0.012 0.000 0.871 35 G HN 0.747 nan 8.290 nan 0.000 0.560 36 E N -0.732 119.473 120.200 0.009 0.000 2.481 36 E HA 0.211 4.561 4.350 0.000 0.000 0.263 36 E C 0.371 176.977 176.600 0.009 0.000 0.992 36 E CA 0.499 56.905 56.400 0.010 0.000 0.938 36 E CB 0.542 30.247 29.700 0.009 0.000 0.933 36 E HN 0.422 nan 8.360 nan 0.000 0.453 37 I N 3.401 123.978 120.570 0.013 0.000 2.336 37 I HA 0.187 4.357 4.170 0.000 0.000 0.292 37 I C -0.150 175.975 176.117 0.013 0.000 0.991 37 I CA -0.452 60.858 61.300 0.017 0.000 1.227 37 I CB 0.875 38.891 38.000 0.026 0.000 1.366 37 I HN 0.606 nan 8.210 nan 0.000 0.466 38 N N 2.771 121.478 118.700 0.012 0.000 3.039 38 N HA 0.282 5.022 4.740 0.000 0.000 0.257 38 N C -0.138 175.378 175.510 0.010 0.000 1.497 38 N CA -0.745 52.311 53.050 0.009 0.000 0.861 38 N CB 0.514 39.005 38.487 0.006 0.000 1.479 38 N HN 0.193 nan 8.380 nan 0.000 0.547 39 D N -0.160 120.245 120.400 0.008 0.000 2.106 39 D HA -0.219 4.421 4.640 0.000 0.000 0.191 39 D C 1.554 177.859 176.300 0.008 0.000 0.997 39 D CA 1.993 55.998 54.000 0.009 0.000 0.834 39 D CB -0.489 40.315 40.800 0.006 0.000 0.956 39 D HN 0.515 nan 8.370 nan 0.000 0.448 40 S N -0.084 115.619 115.700 0.004 0.000 2.365 40 S HA -0.184 4.286 4.470 0.000 0.000 0.221 40 S C 2.235 176.836 174.600 0.001 0.000 1.037 40 S CA 1.987 60.188 58.200 0.001 0.000 1.060 40 S CB -0.537 62.662 63.200 -0.002 0.000 0.974 40 S HN 0.092 nan 8.310 nan 0.000 0.427 41 V N 2.546 122.460 119.914 -0.000 0.000 2.282 41 V HA -0.206 3.914 4.120 0.000 0.000 0.249 41 V C 2.942 179.042 176.094 0.010 0.000 1.057 41 V CA 2.040 64.339 62.300 -0.002 0.000 1.032 41 V CB -1.606 30.217 31.823 -0.001 0.000 0.645 41 V HN 0.671 nan 8.190 nan 0.000 0.447 42 A N -0.719 122.112 122.820 0.019 0.000 1.978 42 A HA -0.242 4.078 4.320 0.000 0.000 0.220 42 A C 2.537 180.141 177.584 0.032 0.000 1.170 42 A CA 2.183 54.239 52.037 0.031 0.000 0.636 42 A CB -0.718 18.302 19.000 0.034 0.000 0.810 42 A HN 0.498 nan 8.150 nan 0.000 0.448 43 S N -0.894 114.820 115.700 0.023 0.000 2.402 43 S HA -0.117 4.353 4.470 0.000 0.000 0.229 43 S C 2.280 176.897 174.600 0.027 0.000 1.021 43 S CA 1.702 59.917 58.200 0.025 0.000 0.974 43 S CB -0.388 62.822 63.200 0.016 0.000 0.800 43 S HN 0.636 nan 8.310 nan 0.000 0.484 44 S N 0.753 116.464 115.700 0.019 0.000 2.355 44 S HA -0.018 4.452 4.470 0.000 0.000 0.222 44 S C 1.829 176.451 174.600 0.036 0.000 1.031 44 S CA 1.171 59.381 58.200 0.016 0.000 0.993 44 S CB -0.407 62.790 63.200 -0.006 0.000 0.859 44 S HN 0.511 nan 8.310 nan 0.000 0.453 45 I N 1.725 122.319 120.570 0.040 0.000 2.179 45 I HA -0.081 4.089 4.170 0.000 0.000 0.242 45 I C 2.427 178.589 176.117 0.075 0.000 1.088 45 I CA 1.015 62.350 61.300 0.059 0.000 1.357 45 I CB -1.636 36.400 38.000 0.060 0.000 1.051 45 I HN 0.195 nan 8.210 nan 0.000 0.409 46 V N 1.487 121.443 119.914 0.070 0.000 2.469 46 V HA -0.243 3.877 4.120 0.000 0.000 0.251 46 V C 2.795 178.944 176.094 0.092 0.000 1.064 46 V CA 1.753 64.101 62.300 0.080 0.000 1.066 46 V CB -1.117 30.746 31.823 0.067 0.000 0.667 46 V HN 0.459 nan 8.190 nan 0.000 0.461 47 A N -0.905 121.964 122.820 0.082 0.000 1.897 47 A HA -0.201 4.119 4.320 0.000 0.000 0.215 47 A C 2.197 179.863 177.584 0.137 0.000 1.181 47 A CA 1.434 53.526 52.037 0.093 0.000 0.620 47 A CB -0.354 18.681 19.000 0.058 0.000 0.821 47 A HN 0.592 nan 8.150 nan 0.000 0.443 48 Q N -0.251 119.627 119.800 0.130 0.000 2.050 48 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 48 Q C 2.117 178.235 176.000 0.197 0.000 0.980 48 Q CA 1.444 57.362 55.803 0.191 0.000 0.840 48 Q CB -0.387 28.439 28.738 0.147 0.000 0.898 48 Q HN 0.657 nan 8.270 nan 0.000 0.424 49 L N 0.521 121.823 121.223 0.131 0.000 1.990 49 L HA -0.261 4.079 4.340 0.000 0.000 0.213 49 L C 2.440 179.357 176.870 0.079 0.000 1.072 49 L CA 1.185 56.081 54.840 0.094 0.000 0.755 49 L CB -0.587 41.523 42.059 0.085 0.000 0.889 49 L HN 0.270 nan 8.230 nan 0.000 0.432 50 L N -1.236 120.051 121.223 0.107 0.000 1.970 50 L HA -0.275 4.065 4.340 0.000 0.000 0.212 50 L C 2.629 179.554 176.870 0.092 0.000 1.071 50 L CA 1.514 56.408 54.840 0.091 0.000 0.751 50 L CB -0.695 41.436 42.059 0.119 0.000 0.889 50 L HN 0.204 nan 8.230 nan 0.000 0.432 51 F N 0.811 120.775 119.950 0.024 0.000 2.065 51 F HA -0.282 4.245 4.527 0.000 0.000 0.298 51 F C 2.278 178.087 175.800 0.015 0.000 1.112 51 F CA 1.610 59.621 58.000 0.019 0.000 1.212 51 F CB -0.550 38.465 39.000 0.024 0.000 0.975 51 F HN -0.115 nan 8.300 nan 0.000 0.476 52 L N 0.355 121.426 121.223 -0.254 0.000 1.997 52 L HA -0.304 4.036 4.340 0.000 0.000 0.216 52 L C 2.668 179.363 176.870 -0.292 0.000 1.074 52 L CA 2.206 56.838 54.840 -0.347 0.000 0.763 52 L CB -0.973 41.045 42.059 -0.069 0.000 0.890 52 L HN 0.356 nan 8.230 nan 0.000 0.434 53 E N 0.143 120.245 120.200 -0.163 0.000 2.070 53 E HA -0.311 4.039 4.350 0.000 0.000 0.197 53 E C 2.149 178.649 176.600 -0.167 0.000 1.004 53 E CA 1.484 57.802 56.400 -0.136 0.000 0.805 53 E CB -0.088 29.549 29.700 -0.104 0.000 0.744 53 E HN 0.477 nan 8.360 nan 0.000 0.451 54 A N 1.314 124.024 122.820 -0.183 0.000 1.927 54 A HA -0.248 4.072 4.320 0.000 0.000 0.220 54 A C 2.033 179.494 177.584 -0.205 0.000 1.185 54 A CA 1.913 53.854 52.037 -0.160 0.000 0.639 54 A CB -0.607 18.329 19.000 -0.106 0.000 0.820 54 A HN 0.312 nan 8.150 nan 0.000 0.451 55 E N -0.601 119.384 120.200 -0.358 0.000 2.204 55 E HA -0.075 4.275 4.350 0.000 0.000 0.194 55 E C -0.182 176.316 176.600 -0.169 0.000 0.989 55 E CA 1.079 57.301 56.400 -0.295 0.000 0.824 55 E CB 0.009 29.445 29.700 -0.440 0.000 0.756 55 E HN 0.620 nan 8.360 nan 0.000 0.477 56 D N -1.357 118.949 120.400 -0.156 0.000 2.266 56 D HA 0.032 4.672 4.640 0.000 0.000 0.218 56 D C -2.459 173.786 176.300 -0.092 0.000 1.311 56 D CA -1.049 52.891 54.000 -0.100 0.000 0.918 56 D CB 1.109 41.861 40.800 -0.080 0.000 1.530 56 D HN -0.176 nan 8.370 nan 0.000 0.514 57 P HA 0.023 nan 4.420 nan 0.000 0.244 57 P C 0.498 177.761 177.300 -0.062 0.000 1.211 57 P CA 0.523 63.575 63.100 -0.080 0.000 0.760 57 P CB 0.753 32.404 31.700 -0.082 0.000 0.961 58 E N -0.315 119.854 120.200 -0.052 0.000 2.367 58 E HA 0.131 4.481 4.350 0.000 0.000 0.204 58 E C 0.597 177.180 176.600 -0.030 0.000 0.840 58 E CA 0.223 56.600 56.400 -0.038 0.000 1.051 58 E CB 0.084 29.765 29.700 -0.032 0.000 1.051 58 E HN 0.302 nan 8.360 nan 0.000 0.509 59 K N 1.977 122.359 120.400 -0.031 0.000 2.355 59 K HA 0.068 4.388 4.320 0.000 0.000 0.270 59 K C -0.272 176.319 176.600 -0.015 0.000 1.003 59 K CA -0.061 56.215 56.287 -0.019 0.000 0.957 59 K CB 0.441 32.929 32.500 -0.019 0.000 0.939 59 K HN -0.097 nan 8.250 nan 0.000 0.482 60 D N 1.399 121.798 120.400 -0.001 0.000 2.344 60 D HA 0.237 4.877 4.640 0.000 0.000 0.244 60 D C -0.124 176.186 176.300 0.016 0.000 1.134 60 D CA 0.026 54.029 54.000 0.006 0.000 0.930 60 D CB 0.647 41.457 40.800 0.017 0.000 1.175 60 D HN 0.237 nan 8.370 nan 0.000 0.437 61 I N 0.200 120.780 120.570 0.017 0.000 2.474 61 I HA 0.403 4.573 4.170 0.000 0.000 0.294 61 I C 0.653 176.794 176.117 0.040 0.000 1.005 61 I CA -0.904 60.417 61.300 0.035 0.000 1.113 61 I CB 2.116 40.135 38.000 0.031 0.000 1.289 61 I HN 0.230 nan 8.210 nan 0.000 0.436 62 G N 5.933 114.781 108.800 0.079 0.000 2.329 62 G HA2 0.515 4.475 3.960 0.000 0.000 0.309 62 G HA3 0.515 4.475 3.960 0.000 0.000 0.309 62 G C -1.047 173.899 174.900 0.075 0.000 1.110 62 G CA -0.275 44.859 45.100 0.058 0.000 0.923 62 G HN 0.411 nan 8.290 nan 0.000 0.430 63 L N 3.924 125.118 121.223 -0.048 0.000 2.335 63 L HA 0.513 4.853 4.340 0.000 0.000 0.268 63 L C -1.125 175.710 176.870 -0.059 0.000 1.037 63 L CA -1.424 53.426 54.840 0.016 0.000 0.895 63 L CB -0.031 42.035 42.059 0.011 0.000 1.266 63 L HN 0.460 nan 8.230 nan 0.000 0.439 64 Y N 5.070 125.411 120.300 0.069 0.000 2.377 64 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 64 Y C 0.351 176.285 175.900 0.057 0.000 1.108 64 Y CA 0.029 58.171 58.100 0.070 0.000 1.308 64 Y CB 0.694 39.201 38.460 0.079 0.000 1.216 64 Y HN 0.393 nan 8.280 nan 0.000 0.518 65 I N 3.678 124.339 120.570 0.152 0.000 2.436 65 I HA 0.284 4.454 4.170 0.000 0.000 0.289 65 I C -0.483 175.697 176.117 0.104 0.000 1.010 65 I CA -0.753 60.610 61.300 0.105 0.000 1.098 65 I CB 1.681 39.714 38.000 0.055 0.000 1.266 65 I HN 0.550 nan 8.210 nan 0.000 0.434 66 N N 4.109 122.862 118.700 0.089 0.000 2.710 66 N HA 0.253 4.993 4.740 0.000 0.000 0.244 66 N C -1.608 173.933 175.510 0.052 0.000 1.321 66 N CA -0.082 53.013 53.050 0.074 0.000 0.758 66 N CB 1.288 39.825 38.487 0.083 0.000 1.284 66 N HN 0.617 nan 8.380 nan 0.000 0.530 67 S N 1.945 117.669 115.700 0.040 0.000 2.546 67 S HA 0.654 5.124 4.470 0.000 0.000 0.274 67 S C -2.397 172.210 174.600 0.012 0.000 1.121 67 S CA -1.211 57.006 58.200 0.027 0.000 0.887 67 S CB 1.851 65.069 63.200 0.029 0.000 1.094 67 S HN 0.270 nan 8.310 nan 0.000 0.474 68 P HA 0.327 nan 4.420 nan 0.000 0.252 68 P C 0.837 178.112 177.300 -0.041 0.000 1.218 68 P CA 0.804 63.896 63.100 -0.014 0.000 0.807 68 P CB 0.187 31.890 31.700 0.005 0.000 1.072 69 G N -1.110 107.679 108.800 -0.019 0.000 2.342 69 G HA2 0.325 4.285 3.960 0.000 0.000 0.220 69 G HA3 0.325 4.285 3.960 0.000 0.000 0.220 69 G C -0.297 174.603 174.900 0.001 0.000 1.243 69 G CA -0.208 44.880 45.100 -0.020 0.000 1.083 69 G HN 0.567 nan 8.290 nan 0.000 0.500 70 G N -2.649 106.155 108.800 0.007 0.000 2.373 70 G HA2 0.504 4.464 3.960 0.000 0.000 0.250 70 G HA3 0.504 4.464 3.960 0.000 0.000 0.250 70 G C -0.284 174.623 174.900 0.011 0.000 1.304 70 G CA 0.599 45.707 45.100 0.013 0.000 0.948 70 G HN 1.911 nan 8.290 nan 0.000 0.474 71 V N 1.971 121.889 119.914 0.007 0.000 2.625 71 V HA 0.022 4.142 4.120 0.000 0.000 0.305 71 V C 2.057 178.145 176.094 -0.011 0.000 1.055 71 V CA 1.084 63.383 62.300 -0.001 0.000 1.209 71 V CB 0.284 32.107 31.823 0.001 0.000 0.877 71 V HN 0.573 nan 8.190 nan 0.000 0.489 72 I N 4.025 124.579 120.570 -0.027 0.000 2.179 72 I HA -0.210 3.960 4.170 0.000 0.000 0.242 72 I C 2.578 178.666 176.117 -0.049 0.000 1.088 72 I CA 1.853 63.117 61.300 -0.061 0.000 1.357 72 I CB -0.634 37.318 38.000 -0.080 0.000 1.051 72 I HN 0.926 nan 8.210 nan 0.000 0.409 73 T N -1.843 112.694 114.554 -0.028 0.000 2.746 73 T HA -0.150 4.200 4.350 0.000 0.000 0.267 73 T C 2.025 176.730 174.700 0.009 0.000 1.039 73 T CA 1.637 63.731 62.100 -0.011 0.000 1.142 73 T CB -0.623 68.240 68.868 -0.009 0.000 0.866 73 T HN 0.198 nan 8.240 nan 0.000 0.444 74 S N 1.595 117.301 115.700 0.010 0.000 2.365 74 S HA -0.010 4.460 4.470 0.000 0.000 0.225 74 S C 2.449 177.078 174.600 0.049 0.000 1.039 74 S CA 1.327 59.542 58.200 0.025 0.000 1.033 74 S CB -1.250 61.962 63.200 0.020 0.000 0.887 74 S HN 0.793 nan 8.310 nan 0.000 0.447 75 G N 1.756 110.583 108.800 0.046 0.000 2.446 75 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 75 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 75 G C 1.319 176.319 174.900 0.168 0.000 1.168 75 G CA 0.806 45.960 45.100 0.091 0.000 0.771 75 G HN 0.458 nan 8.290 nan 0.000 0.551 76 L N 0.807 122.105 121.223 0.124 0.000 2.129 76 L HA -0.147 4.193 4.340 0.000 0.000 0.212 76 L C 3.136 180.132 176.870 0.211 0.000 1.087 76 L CA 1.160 56.141 54.840 0.235 0.000 0.757 76 L CB -0.405 41.727 42.059 0.123 0.000 0.896 76 L HN 0.184 nan 8.230 nan 0.000 0.434 77 S N -0.000 115.770 115.700 0.117 0.000 2.368 77 S HA -0.105 4.365 4.470 0.000 0.000 0.225 77 S C 1.920 176.574 174.600 0.089 0.000 1.030 77 S CA 1.234 59.476 58.200 0.070 0.000 0.999 77 S CB -0.179 63.048 63.200 0.046 0.000 0.844 77 S HN 0.325 nan 8.310 nan 0.000 0.459 78 I N 0.002 120.652 120.570 0.133 0.000 2.353 78 I HA -0.142 4.028 4.170 0.000 0.000 0.248 78 I C 2.268 178.494 176.117 0.183 0.000 1.119 78 I CA 1.144 62.527 61.300 0.138 0.000 1.417 78 I CB -0.412 37.671 38.000 0.138 0.000 1.078 78 I HN 0.303 nan 8.210 nan 0.000 0.421 79 Y N 2.027 122.395 120.300 0.112 0.000 2.145 79 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 79 Y C 2.050 177.996 175.900 0.077 0.000 1.145 79 Y CA 1.570 59.735 58.100 0.108 0.000 1.148 79 Y CB -0.532 38.079 38.460 0.252 0.000 0.981 79 Y HN 0.130 nan 8.280 nan 0.000 0.507 80 D N -0.872 119.401 120.400 -0.212 0.000 2.348 80 D HA -0.072 4.568 4.640 0.000 0.000 0.216 80 D C 1.682 177.908 176.300 -0.123 0.000 0.970 80 D CA 1.350 55.153 54.000 -0.328 0.000 0.889 80 D CB 0.065 40.724 40.800 -0.236 0.000 0.912 80 D HN 0.416 nan 8.370 nan 0.000 0.524 81 T N -0.095 114.454 114.554 -0.008 0.000 3.051 81 T HA 0.098 4.448 4.350 0.000 0.000 0.255 81 T C 2.022 176.787 174.700 0.109 0.000 1.085 81 T CA 0.135 62.299 62.100 0.107 0.000 1.109 81 T CB 0.274 69.207 68.868 0.108 0.000 0.921 81 T HN 0.091 nan 8.240 nan 0.000 0.488 82 M N 1.406 121.039 119.600 0.054 0.000 2.175 82 M HA -0.011 4.469 4.480 0.000 0.000 0.264 82 M C 1.690 178.003 176.300 0.022 0.000 1.063 82 M CA 1.150 56.477 55.300 0.045 0.000 1.119 82 M CB -0.128 32.509 32.600 0.061 0.000 1.377 82 M HN 0.086 nan 8.290 nan 0.000 0.415 83 N N -0.786 117.907 118.700 -0.011 0.000 2.392 83 N HA -0.003 4.737 4.740 0.000 0.000 0.177 83 N C 1.343 176.897 175.510 0.074 0.000 1.066 83 N CA 0.558 53.602 53.050 -0.010 0.000 0.895 83 N CB -0.020 38.414 38.487 -0.088 0.000 0.988 83 N HN 0.201 nan 8.380 nan 0.000 0.457 84 F N 3.047 122.947 119.950 -0.084 0.000 2.084 84 F HA 0.100 4.627 4.527 0.000 0.000 0.296 84 F C 1.104 176.880 175.800 -0.041 0.000 1.111 84 F CA 0.148 58.112 58.000 -0.060 0.000 1.224 84 F CB -0.515 38.453 39.000 -0.052 0.000 0.991 84 F HN -0.157 nan 8.300 nan 0.000 0.471 85 I N -0.605 119.939 120.570 -0.043 0.000 2.836 85 I HA 0.091 4.261 4.170 0.000 0.000 0.285 85 I C 1.510 177.557 176.117 -0.117 0.000 1.174 85 I CA -0.413 60.791 61.300 -0.159 0.000 1.405 85 I CB 0.560 38.522 38.000 -0.064 0.000 1.385 85 I HN 0.080 nan 8.210 nan 0.000 0.594 86 R N 2.206 122.627 120.500 -0.133 0.000 2.073 86 R HA 0.111 4.451 4.340 0.000 0.000 0.229 86 R C -1.394 174.869 176.300 -0.062 0.000 1.120 86 R CA 0.390 56.434 56.100 -0.093 0.000 0.967 86 R CB -1.548 28.694 30.300 -0.096 0.000 0.862 86 R HN 0.580 nan 8.270 nan 0.000 0.436 87 P HA -0.079 nan 4.420 nan 0.000 0.270 87 P C -0.849 176.434 177.300 -0.030 0.000 1.221 87 P CA 0.514 63.589 63.100 -0.041 0.000 0.788 87 P CB 0.363 32.038 31.700 -0.041 0.000 0.904 88 D N 0.175 120.561 120.400 -0.023 0.000 2.225 88 D HA 0.244 4.884 4.640 0.000 0.000 0.248 88 D C -0.820 175.468 176.300 -0.019 0.000 1.096 88 D CA -0.030 53.957 54.000 -0.022 0.000 0.863 88 D CB 0.590 41.379 40.800 -0.019 0.000 1.156 88 D HN -0.127 nan 8.370 nan 0.000 0.450 89 V N 2.646 122.545 119.914 -0.025 0.000 2.318 89 V HA 0.218 4.338 4.120 0.000 0.000 0.271 89 V C 0.370 176.427 176.094 -0.062 0.000 1.030 89 V CA -0.681 61.604 62.300 -0.025 0.000 0.844 89 V CB 1.155 32.973 31.823 -0.008 0.000 1.015 89 V HN 0.505 nan 8.190 nan 0.000 0.460 90 S N 4.590 120.249 115.700 -0.069 0.000 2.465 90 S HA 0.401 4.871 4.470 0.000 0.000 0.279 90 S C 0.391 174.894 174.600 -0.161 0.000 1.201 90 S CA -0.457 57.664 58.200 -0.132 0.000 1.053 90 S CB 0.459 63.628 63.200 -0.052 0.000 0.953 90 S HN 0.936 nan 8.310 nan 0.000 0.488 91 T N 3.417 117.845 114.554 -0.210 0.000 2.799 91 T HA 0.670 5.020 4.350 0.000 0.000 0.286 91 T C -0.408 174.173 174.700 -0.200 0.000 0.973 91 T CA -0.712 61.281 62.100 -0.178 0.000 1.035 91 T CB 0.413 69.202 68.868 -0.132 0.000 0.932 91 T HN 0.394 nan 8.240 nan 0.000 0.469 92 I N 2.754 123.192 120.570 -0.220 0.000 2.436 92 I HA 0.400 4.570 4.170 0.000 0.000 0.289 92 I C -0.025 176.072 176.117 -0.032 0.000 1.010 92 I CA -0.710 60.493 61.300 -0.161 0.000 1.098 92 I CB 1.738 39.427 38.000 -0.519 0.000 1.266 92 I HN 0.879 nan 8.210 nan 0.000 0.434 93 C N 8.602 127.929 119.300 0.046 0.000 2.273 93 C HA 0.791 5.251 4.460 0.000 0.000 0.328 93 C C -0.025 175.035 174.990 0.116 0.000 1.275 93 C CA -0.595 58.467 59.018 0.074 0.000 1.704 93 C CB -1.032 26.736 27.740 0.047 0.000 2.326 93 C HN 0.715 nan 8.230 nan 0.000 0.517 94 I N 5.223 125.878 120.570 0.143 0.000 2.436 94 I HA 0.774 4.944 4.170 0.000 0.000 0.289 94 I C 0.610 176.790 176.117 0.105 0.000 1.010 94 I CA 0.343 61.728 61.300 0.141 0.000 1.098 94 I CB 1.496 39.605 38.000 0.182 0.000 1.266 94 I HN 0.943 nan 8.210 nan 0.000 0.434 95 G N 5.451 114.306 108.800 0.092 0.000 5.347 95 G HA2 -0.282 3.678 3.960 0.000 0.000 0.299 95 G HA3 -0.282 3.678 3.960 0.000 0.000 0.299 95 G C -0.024 174.917 174.900 0.068 0.000 1.492 95 G CA 0.672 45.817 45.100 0.076 0.000 0.991 95 G HN 1.247 nan 8.290 nan 0.000 0.749 96 Q N -0.804 119.033 119.800 0.062 0.000 2.426 96 Q HA 0.704 5.044 4.340 0.000 0.000 0.278 96 Q C -1.124 174.900 176.000 0.039 0.000 1.007 96 Q CA -0.280 55.554 55.803 0.052 0.000 0.850 96 Q CB 1.792 30.563 28.738 0.055 0.000 1.427 96 Q HN 1.956 nan 8.270 nan 0.000 0.391 97 A N 1.456 124.289 122.820 0.022 0.000 2.545 97 A HA 0.835 5.155 4.320 0.000 0.000 0.300 97 A C -0.980 176.589 177.584 -0.024 0.000 1.252 97 A CA 0.031 52.072 52.037 0.008 0.000 0.753 97 A CB 0.862 19.868 19.000 0.010 0.000 1.144 97 A HN 0.911 nan 8.150 nan 0.000 0.457 98 A N 1.667 124.460 122.820 -0.045 0.000 2.356 98 A HA 0.892 5.212 4.320 0.000 0.000 0.323 98 A C 0.881 178.367 177.584 -0.164 0.000 1.119 98 A CA 0.323 52.289 52.037 -0.119 0.000 0.790 98 A CB 0.516 19.446 19.000 -0.117 0.000 1.273 98 A HN 1.892 nan 8.150 nan 0.000 0.452 99 S N -0.308 115.212 115.700 -0.300 0.000 4.050 99 S HA -0.341 4.129 4.470 0.000 0.000 0.602 99 S C 1.511 176.042 174.600 -0.115 0.000 2.030 99 S CA 1.956 59.910 58.200 -0.410 0.000 4.208 99 S CB -1.189 61.640 63.200 -0.618 0.000 0.290 99 S HN 1.691 nan 8.310 nan 0.000 0.615 100 M N 2.844 122.404 119.600 -0.066 0.000 2.337 100 M HA -0.003 4.477 4.480 0.000 0.000 0.261 100 M C 1.812 178.163 176.300 0.084 0.000 1.067 100 M CA 2.380 57.688 55.300 0.014 0.000 1.074 100 M CB -1.340 31.256 32.600 -0.006 0.000 1.395 100 M HN 0.598 nan 8.290 nan 0.000 0.431 101 G N -1.002 107.813 108.800 0.025 0.000 2.402 101 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 101 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 101 G C 1.540 176.464 174.900 0.041 0.000 1.162 101 G CA 0.901 46.022 45.100 0.035 0.000 0.777 101 G HN 0.648 nan 8.290 nan 0.000 0.539 102 A N 0.575 123.410 122.820 0.024 0.000 1.873 102 A HA 0.089 4.409 4.320 0.000 0.000 0.215 102 A C 2.150 179.759 177.584 0.042 0.000 1.186 102 A CA 1.555 53.604 52.037 0.019 0.000 0.616 102 A CB -0.666 18.334 19.000 -0.000 0.000 0.823 102 A HN 0.418 nan 8.150 nan 0.000 0.442 103 F N 0.967 120.876 119.950 -0.069 0.000 2.043 103 F HA -0.273 4.254 4.527 0.000 0.000 0.297 103 F C 1.944 177.672 175.800 -0.119 0.000 1.118 103 F CA 2.257 60.196 58.000 -0.101 0.000 1.202 103 F CB -0.427 38.505 39.000 -0.113 0.000 0.965 103 F HN 0.162 nan 8.300 nan 0.000 0.482 104 L N -0.314 120.933 121.223 0.041 0.000 2.079 104 L HA -0.218 4.122 4.340 0.000 0.000 0.210 104 L C 2.481 179.285 176.870 -0.111 0.000 1.081 104 L CA 1.275 56.089 54.840 -0.045 0.000 0.752 104 L CB -0.924 41.203 42.059 0.113 0.000 0.896 104 L HN 0.372 nan 8.230 nan 0.000 0.433 105 L N 0.217 121.397 121.223 -0.071 0.000 2.017 105 L HA -0.209 4.131 4.340 0.000 0.000 0.208 105 L C 2.753 179.544 176.870 -0.131 0.000 1.073 105 L CA 2.267 57.060 54.840 -0.079 0.000 0.745 105 L CB -0.593 41.441 42.059 -0.042 0.000 0.894 105 L HN 0.338 nan 8.230 nan 0.000 0.432 106 S N -2.334 113.271 115.700 -0.159 0.000 2.507 106 S HA -0.143 4.327 4.470 0.000 0.000 0.235 106 S C 1.683 176.138 174.600 -0.241 0.000 0.988 106 S CA 0.801 58.896 58.200 -0.174 0.000 0.944 106 S CB -1.488 61.628 63.200 -0.140 0.000 0.762 106 S HN 0.548 nan 8.310 nan 0.000 0.526 107 C N 2.202 121.314 119.300 -0.314 0.000 2.673 107 C HA 0.473 4.933 4.460 0.000 0.000 0.274 107 C C 1.782 176.714 174.990 -0.096 0.000 1.276 107 C CA -0.878 57.989 59.018 -0.251 0.000 1.701 107 C CB -1.852 25.679 27.740 -0.349 0.000 1.836 107 C HN 0.722 nan 8.230 nan 0.000 0.596 108 G N 0.431 109.156 108.800 -0.125 0.000 2.683 108 G HA2 0.444 4.404 3.960 0.000 0.000 0.260 108 G HA3 0.444 4.404 3.960 0.000 0.000 0.260 108 G C 0.067 174.902 174.900 -0.110 0.000 1.238 108 G CA 0.088 45.118 45.100 -0.116 0.000 0.934 108 G HN 0.593 nan 8.290 nan 0.000 0.534 109 A N 0.690 123.442 122.820 -0.114 0.000 2.451 109 A HA 0.387 4.707 4.320 0.000 0.000 0.266 109 A C 0.761 178.271 177.584 -0.124 0.000 1.119 109 A CA -0.362 51.618 52.037 -0.094 0.000 0.786 109 A CB 0.129 19.084 19.000 -0.076 0.000 1.061 109 A HN 0.484 nan 8.150 nan 0.000 0.503 110 K N 1.574 121.919 120.400 -0.090 0.000 2.511 110 K HA 0.049 4.369 4.320 0.000 0.000 0.277 110 K C 1.414 177.960 176.600 -0.090 0.000 1.025 110 K CA 1.505 57.740 56.287 -0.087 0.000 1.112 110 K CB -0.076 32.392 32.500 -0.053 0.000 0.859 110 K HN 1.617 nan 8.250 nan 0.000 0.485 111 G N 3.277 112.014 108.800 -0.105 0.000 2.284 111 G HA2 -0.331 3.629 3.960 0.000 0.000 0.247 111 G HA3 -0.331 3.629 3.960 0.000 0.000 0.247 111 G C 0.395 175.203 174.900 -0.153 0.000 1.012 111 G CA 0.353 45.413 45.100 -0.067 0.000 0.618 111 G HN 0.551 nan 8.290 nan 0.000 0.521 112 K N 0.571 120.782 120.400 -0.315 0.000 2.832 112 K HA 0.316 4.636 4.320 0.000 0.000 0.211 112 K C 0.306 176.288 176.600 -1.031 0.000 1.112 112 K CA -0.335 55.586 56.287 -0.609 0.000 1.108 112 K CB 0.611 32.977 32.500 -0.223 0.000 0.899 112 K HN 0.228 nan 8.250 nan 0.000 0.464 113 R N 1.059 120.930 120.500 -1.048 0.000 2.288 113 R HA 0.360 4.700 4.340 0.000 0.000 0.326 113 R C -0.990 174.860 176.300 -0.750 0.000 0.959 113 R CA -0.475 55.192 56.100 -0.720 0.000 0.834 113 R CB 0.618 30.713 30.300 -0.341 0.000 1.157 113 R HN -0.059 nan 8.270 nan 0.000 0.470 114 F N -0.070 119.842 119.950 -0.063 0.000 2.598 114 F HA 0.584 5.111 4.527 0.000 0.000 0.327 114 F C 0.506 176.280 175.800 -0.043 0.000 1.057 114 F CA -1.132 56.837 58.000 -0.052 0.000 0.957 114 F CB 2.101 41.066 39.000 -0.058 0.000 1.278 114 F HN 0.242 nan 8.300 nan 0.000 0.484 115 S N 1.232 117.049 115.700 0.195 0.000 2.540 115 S HA 0.712 5.182 4.470 0.000 0.000 0.275 115 S C -1.250 173.398 174.600 0.080 0.000 1.123 115 S CA -0.690 57.572 58.200 0.103 0.000 0.907 115 S CB 0.809 64.045 63.200 0.061 0.000 1.081 115 S HN 0.596 nan 8.310 nan 0.000 0.476 116 L N 5.130 126.395 121.223 0.069 0.000 2.418 116 L HA 0.374 4.714 4.340 0.000 0.000 0.265 116 L C -0.943 175.914 176.870 -0.021 0.000 1.143 116 L CA -2.042 52.823 54.840 0.041 0.000 0.809 116 L CB 0.716 42.821 42.059 0.077 0.000 1.124 116 L HN 0.607 nan 8.230 nan 0.000 0.456 117 P HA -0.258 nan 4.420 nan 0.000 0.218 117 P C 0.792 177.857 177.300 -0.393 0.000 1.165 117 P CA 1.840 64.759 63.100 -0.302 0.000 0.922 117 P CB -0.102 31.321 31.700 -0.461 0.000 0.794 118 H N -1.088 117.995 119.070 0.023 0.000 2.538 118 H HA 0.294 4.850 4.556 0.000 0.000 0.286 118 H C 0.511 175.852 175.328 0.021 0.000 1.035 118 H CA -0.045 56.013 56.048 0.017 0.000 1.169 118 H CB -0.281 29.489 29.762 0.013 0.000 1.417 118 H HN 0.144 nan 8.280 nan 0.000 0.567 119 S N 1.636 117.378 115.700 0.070 0.000 2.576 119 S HA 0.222 4.692 4.470 0.000 0.000 0.276 119 S C 0.859 175.488 174.600 0.050 0.000 1.339 119 S CA -0.518 57.722 58.200 0.067 0.000 1.039 119 S CB 1.490 64.724 63.200 0.057 0.000 0.902 119 S HN 0.269 nan 8.310 nan 0.000 0.516 120 R N 1.953 122.486 120.500 0.056 0.000 2.338 120 R HA 0.518 4.858 4.340 0.000 0.000 0.317 120 R C -0.688 175.638 176.300 0.043 0.000 0.968 120 R CA -0.279 55.855 56.100 0.057 0.000 0.849 120 R CB 0.748 31.100 30.300 0.088 0.000 1.128 120 R HN 0.589 nan 8.270 nan 0.000 0.448 121 I N 3.285 123.861 120.570 0.011 0.000 2.530 121 I HA 0.466 4.636 4.170 0.000 0.000 0.297 121 I C 0.127 176.190 176.117 -0.090 0.000 1.011 121 I CA -0.703 60.579 61.300 -0.029 0.000 1.107 121 I CB 1.960 39.941 38.000 -0.032 0.000 1.285 121 I HN 0.230 nan 8.210 nan 0.000 0.436 122 M N 7.538 127.050 119.600 -0.148 0.000 2.371 122 M HA 0.556 5.036 4.480 0.000 0.000 0.287 122 M C -1.876 174.294 176.300 -0.216 0.000 1.149 122 M CA -0.466 54.657 55.300 -0.295 0.000 0.929 122 M CB 2.442 34.669 32.600 -0.621 0.000 1.683 122 M HN 0.596 nan 8.290 nan 0.000 0.470 123 I N 1.591 122.088 120.570 -0.122 0.000 2.797 123 I HA 0.779 4.949 4.170 0.000 0.000 0.307 123 I C -0.679 175.466 176.117 0.046 0.000 1.033 123 I CA -0.651 60.632 61.300 -0.028 0.000 1.071 123 I CB 2.359 40.398 38.000 0.065 0.000 1.255 123 I HN 0.948 nan 8.210 nan 0.000 0.445 124 H N 1.466 120.512 119.070 -0.039 0.000 2.917 124 H HA 0.461 5.017 4.556 0.000 0.000 0.269 124 H C -1.701 173.602 175.328 -0.041 0.000 1.488 124 H CA -1.169 54.852 56.048 -0.044 0.000 1.173 124 H CB 1.241 30.967 29.762 -0.060 0.000 1.868 124 H HN 0.759 nan 8.280 nan 0.000 0.600 125 Q N 0.022 119.697 119.800 -0.208 0.000 2.180 125 Q HA 0.559 4.899 4.340 0.000 0.000 0.241 125 Q C -2.811 172.840 176.000 -0.581 0.000 0.970 125 Q CA -2.133 53.510 55.803 -0.267 0.000 0.919 125 Q CB 1.442 30.076 28.738 -0.173 0.000 1.222 125 Q HN 0.312 nan 8.270 nan 0.000 0.482 126 P HA 0.083 nan 4.420 nan 0.000 0.271 126 P C -1.093 176.057 177.300 -0.250 0.000 1.216 126 P CA 0.135 63.080 63.100 -0.258 0.000 0.776 126 P CB 0.465 32.081 31.700 -0.141 0.000 0.881 127 L N 2.173 123.287 121.223 -0.182 0.000 2.331 127 L HA 0.864 5.204 4.340 0.000 0.000 0.275 127 L C 0.995 177.829 176.870 -0.060 0.000 1.022 127 L CA -0.033 54.742 54.840 -0.108 0.000 0.812 127 L CB 1.808 43.839 42.059 -0.046 0.000 1.257 127 L HN 0.555 nan 8.230 nan 0.000 0.435 128 G N 0.287 109.060 108.800 -0.045 0.000 2.494 128 G HA2 0.678 4.638 3.960 0.000 0.000 0.308 128 G HA3 0.678 4.638 3.960 0.000 0.000 0.308 128 G C -1.484 173.402 174.900 -0.024 0.000 1.263 128 G CA -0.009 45.072 45.100 -0.032 0.000 0.840 128 G HN 0.875 nan 8.290 nan 0.000 0.479 129 G N -1.792 106.996 108.800 -0.021 0.000 2.673 129 G HA2 0.889 4.849 3.960 0.000 0.000 0.292 129 G HA3 0.889 4.849 3.960 0.000 0.000 0.292 129 G C -1.242 173.649 174.900 -0.015 0.000 1.450 129 G CA 0.482 45.572 45.100 -0.016 0.000 0.837 129 G HN 1.964 nan 8.290 nan 0.000 0.505 130 A N 0.147 122.959 122.820 -0.013 0.000 2.547 130 A HA 0.893 5.213 4.320 0.000 0.000 0.297 130 A C -0.966 176.613 177.584 -0.009 0.000 1.056 130 A CA -0.469 51.561 52.037 -0.012 0.000 0.688 130 A CB 2.213 21.205 19.000 -0.013 0.000 1.282 130 A HN 0.960 nan 8.150 nan 0.000 0.400 131 Q N 0.746 120.541 119.800 -0.008 0.000 2.353 131 Q HA 0.594 4.934 4.340 0.000 0.000 0.275 131 Q C -0.156 175.840 176.000 -0.006 0.000 1.029 131 Q CA 0.175 55.974 55.803 -0.007 0.000 0.848 131 Q CB 2.221 30.955 28.738 -0.006 0.000 1.390 131 Q HN 2.537 nan 8.270 nan 0.000 0.401 132 G N 1.708 110.505 108.800 -0.006 0.000 2.265 132 G HA2 -0.115 3.845 3.960 0.000 0.000 0.246 132 G HA3 -0.115 3.845 3.960 0.000 0.000 0.246 132 G C -1.375 173.521 174.900 -0.005 0.000 1.299 132 G CA -0.844 44.252 45.100 -0.005 0.000 1.117 132 G HN 0.559 nan 8.290 nan 0.000 0.485 133 Q N 0.240 120.037 119.800 -0.005 0.000 2.373 133 Q HA 0.494 4.834 4.340 0.000 0.000 0.255 133 Q C 1.713 177.710 176.000 -0.006 0.000 0.980 133 Q CA 0.118 55.918 55.803 -0.005 0.000 0.882 133 Q CB 1.446 30.182 28.738 -0.005 0.000 1.249 133 Q HN 1.166 nan 8.270 nan 0.000 0.438 134 A N 2.268 125.084 122.820 -0.006 0.000 1.958 134 A HA -0.262 4.059 4.320 0.000 0.000 0.221 134 A C 2.122 179.702 177.584 -0.007 0.000 1.178 134 A CA 2.369 54.403 52.037 -0.006 0.000 0.642 134 A CB -0.527 18.470 19.000 -0.006 0.000 0.816 134 A HN 0.749 nan 8.150 nan 0.000 0.453 135 S N 0.050 115.747 115.700 -0.006 0.000 2.368 135 S HA -0.156 4.314 4.470 0.000 0.000 0.225 135 S C 1.604 176.200 174.600 -0.007 0.000 1.030 135 S CA 1.408 59.604 58.200 -0.006 0.000 0.999 135 S CB -0.434 62.762 63.200 -0.006 0.000 0.844 135 S HN 0.674 nan 8.310 nan 0.000 0.459 136 D N 1.308 121.704 120.400 -0.007 0.000 2.117 136 D HA 0.006 4.646 4.640 0.000 0.000 0.198 136 D C 1.902 178.197 176.300 -0.009 0.000 0.982 136 D CA 0.786 54.781 54.000 -0.008 0.000 0.828 136 D CB -0.315 40.481 40.800 -0.007 0.000 0.967 136 D HN 0.362 nan 8.370 nan 0.000 0.464 137 I N 1.157 121.721 120.570 -0.009 0.000 2.286 137 I HA -0.232 3.938 4.170 0.000 0.000 0.248 137 I C 2.576 178.686 176.117 -0.012 0.000 1.115 137 I CA 1.016 62.310 61.300 -0.010 0.000 1.392 137 I CB -0.203 37.791 38.000 -0.010 0.000 1.065 137 I HN 0.007 nan 8.210 nan 0.000 0.418 138 E N 1.718 121.912 120.200 -0.010 0.000 2.031 138 E HA -0.223 4.127 4.350 0.000 0.000 0.193 138 E C 2.341 178.934 176.600 -0.012 0.000 0.994 138 E CA 1.405 57.798 56.400 -0.011 0.000 0.800 138 E CB -0.040 29.655 29.700 -0.009 0.000 0.752 138 E HN 0.422 nan 8.360 nan 0.000 0.447 139 I N 0.926 121.489 120.570 -0.011 0.000 2.163 139 I HA -0.311 3.859 4.170 0.000 0.000 0.243 139 I C 2.484 178.593 176.117 -0.014 0.000 1.085 139 I CA 1.136 62.429 61.300 -0.011 0.000 1.347 139 I CB -0.278 37.716 38.000 -0.010 0.000 1.044 139 I HN 0.239 nan 8.210 nan 0.000 0.408 140 I N -0.113 120.449 120.570 -0.014 0.000 2.208 140 I HA -0.332 3.838 4.170 0.000 0.000 0.245 140 I C 2.788 178.893 176.117 -0.020 0.000 1.097 140 I CA 1.564 62.854 61.300 -0.016 0.000 1.363 140 I CB -0.347 37.644 38.000 -0.016 0.000 1.051 140 I HN 0.239 nan 8.210 nan 0.000 0.413 141 S N 0.914 116.603 115.700 -0.019 0.000 2.368 141 S HA -0.168 4.302 4.470 0.000 0.000 0.225 141 S C 1.877 176.463 174.600 -0.023 0.000 1.030 141 S CA 1.540 59.727 58.200 -0.022 0.000 0.999 141 S CB -0.270 62.919 63.200 -0.020 0.000 0.844 141 S HN 0.407 nan 8.310 nan 0.000 0.459 142 N N 1.277 119.966 118.700 -0.019 0.000 2.106 142 N HA -0.107 4.633 4.740 0.000 0.000 0.188 142 N C 1.769 177.267 175.510 -0.021 0.000 1.029 142 N CA 1.439 54.477 53.050 -0.019 0.000 0.848 142 N CB -0.764 37.714 38.487 -0.015 0.000 1.007 142 N HN 0.508 nan 8.380 nan 0.000 0.423 143 E N 1.571 121.759 120.200 -0.020 0.000 2.070 143 E HA -0.110 4.240 4.350 0.000 0.000 0.197 143 E C 1.920 178.503 176.600 -0.029 0.000 1.004 143 E CA 0.886 57.273 56.400 -0.022 0.000 0.805 143 E CB -0.510 29.178 29.700 -0.020 0.000 0.744 143 E HN 0.417 nan 8.360 nan 0.000 0.451 144 I N -0.447 120.103 120.570 -0.033 0.000 2.315 144 I HA -0.200 3.970 4.170 0.000 0.000 0.248 144 I C 2.022 178.111 176.117 -0.047 0.000 1.117 144 I CA 0.669 61.944 61.300 -0.043 0.000 1.404 144 I CB 0.041 38.013 38.000 -0.046 0.000 1.071 144 I HN 0.177 nan 8.210 nan 0.000 0.419 145 L N 0.409 121.609 121.223 -0.039 0.000 2.017 145 L HA -0.232 4.108 4.340 0.000 0.000 0.208 145 L C 2.759 179.609 176.870 -0.033 0.000 1.073 145 L CA 1.339 56.157 54.840 -0.037 0.000 0.745 145 L CB -0.748 41.294 42.059 -0.029 0.000 0.894 145 L HN 0.248 nan 8.230 nan 0.000 0.432 146 R N 0.726 121.210 120.500 -0.028 0.000 2.139 146 R HA -0.198 4.142 4.340 0.000 0.000 0.243 146 R C 2.152 178.435 176.300 -0.027 0.000 1.145 146 R CA 1.539 57.626 56.100 -0.022 0.000 0.976 146 R CB -0.278 30.011 30.300 -0.018 0.000 0.866 146 R HN 0.372 nan 8.270 nan 0.000 0.449 147 L N 0.402 121.601 121.223 -0.040 0.000 2.240 147 L HA -0.059 4.281 4.340 0.000 0.000 0.211 147 L C 2.683 179.512 176.870 -0.068 0.000 1.106 147 L CA 1.051 55.857 54.840 -0.057 0.000 0.793 147 L CB -0.333 41.685 42.059 -0.068 0.000 0.927 147 L HN 0.175 nan 8.230 nan 0.000 0.446 148 K N 0.579 120.942 120.400 -0.061 0.000 2.001 148 K HA -0.120 4.200 4.320 0.000 0.000 0.208 148 K C 2.115 178.692 176.600 -0.039 0.000 1.048 148 K CA 1.440 57.691 56.287 -0.061 0.000 0.932 148 K CB -0.388 32.075 32.500 -0.060 0.000 0.715 148 K HN 0.251 nan 8.250 nan 0.000 0.437 149 G N 1.824 110.607 108.800 -0.027 0.000 2.440 149 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 149 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 149 G C 1.450 176.349 174.900 -0.001 0.000 1.154 149 G CA 1.009 46.101 45.100 -0.013 0.000 0.767 149 G HN 0.329 nan 8.290 nan 0.000 0.552 150 L N 0.298 121.519 121.223 -0.004 0.000 1.976 150 L HA 0.032 4.372 4.340 0.000 0.000 0.209 150 L C 2.907 179.795 176.870 0.031 0.000 1.071 150 L CA 1.961 56.811 54.840 0.016 0.000 0.746 150 L CB -0.345 41.719 42.059 0.009 0.000 0.890 150 L HN 0.237 nan 8.230 nan 0.000 0.432 151 M N -0.476 119.114 119.600 -0.016 0.000 2.213 151 M HA -0.182 4.298 4.480 0.000 0.000 0.263 151 M C 1.911 178.257 176.300 0.076 0.000 1.062 151 M CA 1.365 56.660 55.300 -0.008 0.000 1.105 151 M CB -0.549 31.930 32.600 -0.202 0.000 1.385 151 M HN 0.396 nan 8.290 nan 0.000 0.417 152 N N 0.262 118.983 118.700 0.036 0.000 2.142 152 N HA -0.118 4.622 4.740 0.000 0.000 0.186 152 N C 1.882 177.421 175.510 0.047 0.000 1.023 152 N CA 1.974 55.050 53.050 0.042 0.000 0.852 152 N CB -0.475 38.020 38.487 0.014 0.000 0.998 152 N HN 0.403 nan 8.380 nan 0.000 0.424 153 S N 0.740 116.465 115.700 0.042 0.000 2.419 153 S HA 0.012 4.482 4.470 0.000 0.000 0.233 153 S C 1.981 176.612 174.600 0.051 0.000 1.016 153 S CA 0.531 58.754 58.200 0.038 0.000 0.974 153 S CB -0.417 62.803 63.200 0.034 0.000 0.786 153 S HN 0.254 nan 8.310 nan 0.000 0.492 154 I N 0.506 121.128 120.570 0.086 0.000 2.716 154 I HA 0.017 4.187 4.170 0.000 0.000 0.259 154 I C 2.083 178.219 176.117 0.032 0.000 1.172 154 I CA 0.330 61.678 61.300 0.080 0.000 1.478 154 I CB -0.218 37.875 38.000 0.155 0.000 1.104 154 I HN 0.277 nan 8.210 nan 0.000 0.439 155 L N 0.964 122.238 121.223 0.084 0.000 2.141 155 L HA -0.117 4.223 4.340 0.000 0.000 0.209 155 L C 2.777 179.664 176.870 0.028 0.000 1.094 155 L CA 1.903 56.783 54.840 0.067 0.000 0.763 155 L CB -1.414 40.721 42.059 0.127 0.000 0.908 155 L HN 0.198 nan 8.230 nan 0.000 0.437 156 A N -0.597 122.235 122.820 0.021 0.000 1.835 156 A HA -0.288 4.032 4.320 0.000 0.000 0.215 156 A C 2.208 179.777 177.584 -0.025 0.000 1.199 156 A CA 1.694 53.725 52.037 -0.010 0.000 0.615 156 A CB -0.784 18.212 19.000 -0.007 0.000 0.838 156 A HN 0.482 nan 8.150 nan 0.000 0.444 157 Q N -0.462 119.331 119.800 -0.012 0.000 2.268 157 Q HA -0.271 4.069 4.340 0.000 0.000 0.210 157 Q C 1.292 177.273 176.000 -0.031 0.000 0.988 157 Q CA 2.132 57.926 55.803 -0.015 0.000 0.883 157 Q CB -0.208 28.533 28.738 0.005 0.000 0.911 157 Q HN 0.691 nan 8.270 nan 0.000 0.430 158 N N -0.661 118.011 118.700 -0.046 0.000 2.415 158 N HA -0.048 4.692 4.740 0.000 0.000 0.176 158 N C 1.233 176.710 175.510 -0.056 0.000 1.042 158 N CA 1.158 54.168 53.050 -0.066 0.000 0.902 158 N CB 0.383 38.799 38.487 -0.118 0.000 0.986 158 N HN 0.320 nan 8.380 nan 0.000 0.447 159 S N -1.933 113.736 115.700 -0.053 0.000 2.523 159 S HA 0.348 4.818 4.470 0.000 0.000 0.217 159 S C 1.517 176.048 174.600 -0.115 0.000 0.996 159 S CA 0.252 58.406 58.200 -0.078 0.000 0.921 159 S CB 0.404 63.549 63.200 -0.092 0.000 0.829 159 S HN 0.304 nan 8.310 nan 0.000 0.495 160 G N 1.081 109.828 108.800 -0.088 0.000 2.189 160 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 160 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 160 G C 0.089 174.922 174.900 -0.111 0.000 0.975 160 G CA 0.368 45.417 45.100 -0.085 0.000 0.644 160 G HN 0.529 nan 8.290 nan 0.000 0.537 161 Q N 0.812 120.519 119.800 -0.156 0.000 2.382 161 Q HA 0.491 4.831 4.340 0.000 0.000 0.229 161 Q C 0.982 176.922 176.000 -0.099 0.000 1.006 161 Q CA 0.568 56.261 55.803 -0.182 0.000 0.916 161 Q CB 1.177 29.743 28.738 -0.286 0.000 1.235 161 Q HN 0.743 nan 8.270 nan 0.000 0.512 162 S N 0.907 116.558 115.700 -0.082 0.000 2.565 162 S HA 0.114 4.584 4.470 0.000 0.000 0.274 162 S C 1.186 175.765 174.600 -0.035 0.000 1.309 162 S CA -0.798 57.372 58.200 -0.049 0.000 1.043 162 S CB 0.724 63.899 63.200 -0.041 0.000 0.939 162 S HN 0.657 nan 8.310 nan 0.000 0.504 163 L N 1.096 122.305 121.223 -0.023 0.000 2.197 163 L HA -0.168 4.172 4.340 0.000 0.000 0.215 163 L C 1.733 178.594 176.870 -0.016 0.000 1.095 163 L CA 2.180 57.012 54.840 -0.013 0.000 0.764 163 L CB -1.355 40.699 42.059 -0.008 0.000 0.897 163 L HN 0.826 nan 8.230 nan 0.000 0.436 164 E N -0.964 119.223 120.200 -0.021 0.000 2.112 164 E HA -0.148 4.202 4.350 0.000 0.000 0.190 164 E C 2.169 178.753 176.600 -0.028 0.000 0.979 164 E CA 0.480 56.867 56.400 -0.022 0.000 0.814 164 E CB -0.148 29.540 29.700 -0.020 0.000 0.762 164 E HN 0.363 nan 8.360 nan 0.000 0.460 165 Q N 0.417 120.198 119.800 -0.032 0.000 2.002 165 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 165 Q C 2.208 178.189 176.000 -0.031 0.000 0.988 165 Q CA 1.046 56.828 55.803 -0.035 0.000 0.843 165 Q CB -0.346 28.363 28.738 -0.049 0.000 0.908 165 Q HN 0.275 nan 8.270 nan 0.000 0.420 166 I N 0.797 121.361 120.570 -0.010 0.000 2.087 166 I HA -0.309 3.861 4.170 0.000 0.000 0.240 166 I C 2.332 178.434 176.117 -0.025 0.000 1.054 166 I CA 1.645 62.953 61.300 0.013 0.000 1.311 166 I CB -1.731 36.288 38.000 0.031 0.000 1.024 166 I HN 0.107 nan 8.210 nan 0.000 0.402 167 A N 0.430 123.235 122.820 -0.025 0.000 1.927 167 A HA -0.273 4.047 4.320 0.000 0.000 0.220 167 A C 2.415 179.968 177.584 -0.051 0.000 1.185 167 A CA 2.153 54.170 52.037 -0.032 0.000 0.639 167 A CB -0.604 18.381 19.000 -0.026 0.000 0.820 167 A HN 0.434 nan 8.150 nan 0.000 0.451 168 K N -0.982 119.381 120.400 -0.062 0.000 2.031 168 K HA -0.108 4.212 4.320 0.000 0.000 0.205 168 K C 1.524 178.039 176.600 -0.141 0.000 1.049 168 K CA 1.381 57.621 56.287 -0.078 0.000 0.939 168 K CB -0.236 32.224 32.500 -0.066 0.000 0.717 168 K HN 0.358 nan 8.250 nan 0.000 0.438 169 D N -0.223 120.044 120.400 -0.222 0.000 2.263 169 D HA -0.108 4.532 4.640 0.000 0.000 0.208 169 D C 1.681 177.758 176.300 -0.372 0.000 0.971 169 D CA 1.376 55.074 54.000 -0.503 0.000 0.867 169 D CB -0.040 40.372 40.800 -0.647 0.000 0.929 169 D HN 0.353 nan 8.370 nan 0.000 0.492 170 T N -3.021 111.440 114.554 -0.156 0.000 3.044 170 T HA -0.002 4.348 4.350 0.000 0.000 0.250 170 T C 1.475 176.159 174.700 -0.027 0.000 1.081 170 T CA 0.095 62.165 62.100 -0.050 0.000 1.040 170 T CB 0.244 69.111 68.868 -0.003 0.000 0.962 170 T HN -0.184 nan 8.240 nan 0.000 0.506 171 D N 1.896 122.269 120.400 -0.045 0.000 2.170 171 D HA -0.122 4.518 4.640 0.000 0.000 0.193 171 D C 1.181 177.474 176.300 -0.012 0.000 1.004 171 D CA 1.386 55.366 54.000 -0.032 0.000 0.860 171 D CB 0.162 40.945 40.800 -0.029 0.000 0.931 171 D HN 0.485 nan 8.370 nan 0.000 0.448 172 R N -0.839 119.671 120.500 0.017 0.000 3.018 172 R HA 0.308 4.648 4.340 0.000 0.000 0.243 172 R C -0.967 175.388 176.300 0.093 0.000 1.315 172 R CA -0.877 55.256 56.100 0.055 0.000 1.039 172 R CB 0.656 30.996 30.300 0.068 0.000 1.315 172 R HN -0.097 nan 8.270 nan 0.000 0.492 173 D N 1.229 121.694 120.400 0.109 0.000 2.434 173 D HA 0.033 4.673 4.640 0.000 0.000 0.252 173 D C -1.105 175.255 176.300 0.100 0.000 1.185 173 D CA 0.756 54.780 54.000 0.041 0.000 0.886 173 D CB 0.151 40.997 40.800 0.076 0.000 1.148 173 D HN 0.122 nan 8.370 nan 0.000 0.483 174 F N 4.104 123.924 119.950 -0.217 0.000 2.366 174 F HA 0.268 4.795 4.527 0.000 0.000 0.366 174 F C -1.176 174.477 175.800 -0.245 0.000 1.096 174 F CA -0.986 56.921 58.000 -0.154 0.000 1.060 174 F CB 0.164 39.072 39.000 -0.153 0.000 1.282 174 F HN 0.189 nan 8.300 nan 0.000 0.450 175 Y N 6.188 126.302 120.300 -0.310 0.000 2.341 175 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 175 Y C 0.206 175.837 175.900 -0.448 0.000 0.997 175 Y CA -0.336 57.590 58.100 -0.290 0.000 1.149 175 Y CB 1.009 39.371 38.460 -0.164 0.000 1.171 175 Y HN 0.432 nan 8.280 nan 0.000 0.494 176 M N 2.008 121.460 119.600 -0.247 0.000 2.724 176 M HA 0.498 4.979 4.480 0.000 0.000 0.310 176 M C -0.082 176.157 176.300 -0.101 0.000 1.217 176 M CA -0.860 54.286 55.300 -0.257 0.000 0.894 176 M CB 2.196 34.614 32.600 -0.304 0.000 1.719 176 M HN 0.635 nan 8.290 nan 0.000 0.479 177 S N 0.408 116.061 115.700 -0.079 0.000 2.707 177 S HA 0.654 5.124 4.470 0.000 0.000 0.276 177 S C 0.902 175.486 174.600 -0.027 0.000 1.179 177 S CA -0.286 57.893 58.200 -0.034 0.000 0.992 177 S CB 1.265 64.449 63.200 -0.027 0.000 1.030 177 S HN 0.765 nan 8.310 nan 0.000 0.554 178 A N 1.324 124.132 122.820 -0.020 0.000 1.865 178 A HA -0.121 4.199 4.320 0.000 0.000 0.217 178 A C 2.100 179.683 177.584 -0.001 0.000 1.191 178 A CA 1.790 53.821 52.037 -0.011 0.000 0.623 178 A CB -1.130 17.854 19.000 -0.028 0.000 0.826 178 A HN 0.897 nan 8.150 nan 0.000 0.444 179 K N -0.367 120.026 120.400 -0.012 0.000 2.211 179 K HA -0.157 4.163 4.320 0.000 0.000 0.204 179 K C 1.948 178.561 176.600 0.023 0.000 1.047 179 K CA 1.531 57.821 56.287 0.004 0.000 0.935 179 K CB -0.145 32.352 32.500 -0.005 0.000 0.728 179 K HN 0.661 nan 8.250 nan 0.000 0.452 180 E N 0.504 120.710 120.200 0.010 0.000 2.028 180 E HA -0.121 4.229 4.350 0.000 0.000 0.190 180 E C 2.107 178.747 176.600 0.066 0.000 0.984 180 E CA 0.898 57.311 56.400 0.021 0.000 0.800 180 E CB -0.091 29.581 29.700 -0.046 0.000 0.758 180 E HN 0.296 nan 8.360 nan 0.000 0.448 181 A N 1.929 124.768 122.820 0.033 0.000 2.019 181 A HA -0.197 4.123 4.320 0.000 0.000 0.219 181 A C 2.088 179.750 177.584 0.130 0.000 1.164 181 A CA 1.250 53.333 52.037 0.076 0.000 0.644 181 A CB -0.306 18.708 19.000 0.024 0.000 0.805 181 A HN -0.014 nan 8.150 nan 0.000 0.449 182 K N 0.229 120.683 120.400 0.089 0.000 2.076 182 K HA -0.088 4.232 4.320 0.000 0.000 0.204 182 K C 1.695 178.348 176.600 0.088 0.000 1.051 182 K CA 1.635 57.968 56.287 0.077 0.000 0.949 182 K CB -0.238 32.296 32.500 0.058 0.000 0.726 182 K HN 0.561 nan 8.250 nan 0.000 0.443 183 E N -0.887 119.372 120.200 0.100 0.000 2.478 183 E HA -0.159 4.191 4.350 0.000 0.000 0.198 183 E C 1.280 177.966 176.600 0.143 0.000 1.046 183 E CA 0.425 56.883 56.400 0.097 0.000 0.870 183 E CB 0.039 29.793 29.700 0.091 0.000 0.818 183 E HN 0.317 nan 8.360 nan 0.000 0.527 184 Y N -1.247 119.078 120.300 0.041 0.000 2.479 184 Y HA 0.219 4.769 4.550 0.000 0.000 0.283 184 Y C 1.428 177.350 175.900 0.037 0.000 1.109 184 Y CA 1.272 59.408 58.100 0.060 0.000 1.239 184 Y CB 1.073 39.593 38.460 0.100 0.000 1.108 184 Y HN 0.077 nan 8.280 nan 0.000 0.548 185 G N -0.495 108.365 108.800 0.100 0.000 2.205 185 G HA2 -0.216 3.744 3.960 0.000 0.000 0.180 185 G HA3 -0.216 3.744 3.960 0.000 0.000 0.180 185 G C 0.828 175.759 174.900 0.052 0.000 1.004 185 G CA 0.235 45.340 45.100 0.009 0.000 0.670 185 G HN 0.298 nan 8.290 nan 0.000 0.496 186 L N 0.949 122.256 121.223 0.141 0.000 2.492 186 L HA 0.414 4.754 4.340 0.000 0.000 0.223 186 L C 1.367 178.242 176.870 0.009 0.000 1.132 186 L CA 1.023 55.913 54.840 0.084 0.000 0.850 186 L CB -0.221 41.916 42.059 0.129 0.000 0.966 186 L HN 0.585 nan 8.230 nan 0.000 0.454 187 I N -6.332 114.245 120.570 0.012 0.000 3.102 187 I HA 0.337 4.507 4.170 0.000 0.000 0.310 187 I C -0.497 175.609 176.117 -0.018 0.000 1.246 187 I CA -0.809 60.474 61.300 -0.029 0.000 0.979 187 I CB 1.891 39.888 38.000 -0.004 0.000 1.267 187 I HN -0.259 nan 8.210 nan 0.000 0.451 188 D N 1.261 121.626 120.400 -0.058 0.000 2.346 188 D HA 0.127 4.767 4.640 0.000 0.000 0.206 188 D C 0.138 176.510 176.300 0.120 0.000 1.001 188 D CA 0.972 54.968 54.000 -0.006 0.000 0.871 188 D CB 0.785 41.533 40.800 -0.085 0.000 0.943 188 D HN 0.496 nan 8.370 nan 0.000 0.518 189 K N 0.097 120.626 120.400 0.214 0.000 2.622 189 K HA 0.232 4.552 4.320 0.000 0.000 0.273 189 K C -2.073 174.663 176.600 0.226 0.000 0.957 189 K CA -0.441 56.000 56.287 0.256 0.000 0.861 189 K CB 2.089 34.800 32.500 0.351 0.000 1.405 189 K HN -0.313 nan 8.250 nan 0.000 0.406 190 V N 4.793 124.765 119.914 0.097 0.000 2.313 190 V HA 0.291 4.411 4.120 0.000 0.000 0.278 190 V C 0.194 176.284 176.094 -0.008 0.000 1.017 190 V CA -0.740 61.587 62.300 0.046 0.000 0.823 190 V CB 1.004 32.832 31.823 0.008 0.000 1.010 190 V HN 0.613 nan 8.190 nan 0.000 0.443 191 L N 4.521 125.722 121.223 -0.037 0.000 2.450 191 L HA 0.117 4.457 4.340 0.000 0.000 0.256 191 L C 1.021 177.860 176.870 -0.052 0.000 1.374 191 L CA 0.069 54.856 54.840 -0.089 0.000 1.210 191 L CB -0.687 41.296 42.059 -0.126 0.000 1.394 191 L HN 0.646 nan 8.230 nan 0.000 0.438 192 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 192 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481