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_M 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 0.000 176.288 176.300 -0.019 0.000 2.045 20 D CA 0.000 54.010 54.000 0.016 0.000 0.868 20 D CB 0.000 40.836 40.800 0.060 0.000 0.688 21 I N 3.409 123.909 120.570 -0.117 0.000 2.423 21 I HA -0.177 3.993 4.170 0.000 0.000 0.254 21 I C 1.024 177.029 176.117 -0.187 0.000 1.151 21 I CA 1.671 62.852 61.300 -0.198 0.000 1.421 21 I CB -0.209 37.596 38.000 -0.326 0.000 1.079 21 I HN 0.555 nan 8.210 nan 0.000 0.431 22 Y N -0.417 119.881 120.300 -0.004 0.000 2.263 22 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 22 Y C 2.749 178.656 175.900 0.011 0.000 1.130 22 Y CA 1.298 59.399 58.100 0.002 0.000 1.179 22 Y CB -0.960 37.502 38.460 0.003 0.000 0.998 22 Y HN 0.077 nan 8.280 nan 0.000 0.532 23 S N -0.389 115.399 115.700 0.147 0.000 2.423 23 S HA -0.132 4.338 4.470 0.000 0.000 0.231 23 S C 2.157 176.801 174.600 0.073 0.000 1.014 23 S CA 0.591 58.844 58.200 0.088 0.000 0.965 23 S CB -0.099 63.129 63.200 0.046 0.000 0.785 23 S HN 0.253 nan 8.310 nan 0.000 0.495 24 R N 1.741 122.267 120.500 0.044 0.000 2.061 24 R HA 0.075 4.415 4.340 0.000 0.000 0.230 24 R C 2.057 178.381 176.300 0.040 0.000 1.140 24 R CA 1.422 57.536 56.100 0.024 0.000 0.940 24 R CB -1.088 29.202 30.300 -0.017 0.000 0.839 24 R HN 0.409 nan 8.270 nan 0.000 0.429 25 L N 0.914 122.160 121.223 0.038 0.000 2.191 25 L HA -0.164 4.176 4.340 0.000 0.000 0.212 25 L C 2.420 179.345 176.870 0.091 0.000 1.103 25 L CA 0.450 55.319 54.840 0.048 0.000 0.769 25 L CB -0.418 41.662 42.059 0.035 0.000 0.908 25 L HN 0.150 nan 8.230 nan 0.000 0.438 26 L N 0.129 121.425 121.223 0.120 0.000 2.353 26 L HA -0.186 4.154 4.340 0.000 0.000 0.220 26 L C 2.361 179.327 176.870 0.160 0.000 1.133 26 L CA 1.594 56.527 54.840 0.155 0.000 0.798 26 L CB -0.541 41.621 42.059 0.172 0.000 0.922 26 L HN 0.108 nan 8.230 nan 0.000 0.445 27 K N -0.817 119.657 120.400 0.123 0.000 2.283 27 K HA -0.099 4.221 4.320 0.000 0.000 0.202 27 K C 0.398 177.045 176.600 0.079 0.000 1.048 27 K CA 1.207 57.559 56.287 0.108 0.000 0.948 27 K CB 0.111 32.658 32.500 0.079 0.000 0.742 27 K HN 0.379 nan 8.250 nan 0.000 0.458 28 D N 0.476 120.921 120.400 0.074 0.000 2.388 28 D HA 0.078 4.718 4.640 0.000 0.000 0.221 28 D C -0.441 175.904 176.300 0.075 0.000 1.133 28 D CA 0.022 54.060 54.000 0.062 0.000 0.831 28 D CB 0.439 41.272 40.800 0.054 0.000 0.962 28 D HN 0.118 nan 8.370 nan 0.000 0.502 29 R N -0.069 120.483 120.500 0.086 0.000 3.656 29 R HA -0.149 4.191 4.340 0.000 0.000 0.297 29 R C -0.341 176.034 176.300 0.126 0.000 1.166 29 R CA 0.460 56.614 56.100 0.090 0.000 0.799 29 R CB -2.211 28.124 30.300 0.058 0.000 1.285 29 R HN 0.289 nan 8.270 nan 0.000 0.477 30 I N 1.134 121.791 120.570 0.144 0.000 2.362 30 I HA 0.341 4.511 4.170 0.000 0.000 0.289 30 I C 0.382 176.612 176.117 0.188 0.000 0.994 30 I CA -0.984 60.432 61.300 0.194 0.000 1.158 30 I CB 1.830 39.928 38.000 0.163 0.000 1.315 30 I HN -0.209 nan 8.210 nan 0.000 0.451 31 V N 7.118 127.164 119.914 0.220 0.000 2.628 31 V HA 0.476 4.596 4.120 0.000 0.000 0.306 31 V C -0.428 175.795 176.094 0.215 0.000 1.045 31 V CA -0.741 61.667 62.300 0.180 0.000 0.905 31 V CB 2.264 34.172 31.823 0.141 0.000 0.997 31 V HN 0.362 nan 8.190 nan 0.000 0.436 32 L N 4.690 126.000 121.223 0.145 0.000 2.325 32 L HA 0.555 4.895 4.340 0.000 0.000 0.281 32 L C -0.640 176.265 176.870 0.059 0.000 1.004 32 L CA -0.254 54.670 54.840 0.139 0.000 0.823 32 L CB 1.529 43.659 42.059 0.118 0.000 1.236 32 L HN 0.568 nan 8.230 nan 0.000 0.415 33 L N 3.746 125.019 121.223 0.083 0.000 2.297 33 L HA 0.688 5.028 4.340 0.000 0.000 0.277 33 L C -0.131 176.765 176.870 0.043 0.000 1.040 33 L CA 0.129 54.995 54.840 0.044 0.000 0.867 33 L CB 0.912 43.003 42.059 0.053 0.000 1.244 33 L HN 0.593 nan 8.230 nan 0.000 0.433 34 S N 3.834 119.541 115.700 0.012 0.000 2.532 34 S HA 0.950 5.420 4.470 0.000 0.000 0.301 34 S C 0.291 174.895 174.600 0.007 0.000 1.083 34 S CA 0.330 58.541 58.200 0.019 0.000 1.025 34 S CB 1.235 64.445 63.200 0.015 0.000 1.056 34 S HN 1.889 nan 8.310 nan 0.000 0.494 35 G N 2.882 111.692 108.800 0.017 0.000 2.645 35 G HA2 -0.175 3.785 3.960 0.000 0.000 0.239 35 G HA3 -0.175 3.785 3.960 0.000 0.000 0.239 35 G C -0.586 174.320 174.900 0.010 0.000 1.331 35 G CA -0.082 45.026 45.100 0.013 0.000 0.890 35 G HN 0.949 nan 8.290 nan 0.000 0.572 36 E N -0.651 119.554 120.200 0.008 0.000 2.404 36 E HA 0.388 4.738 4.350 0.000 0.000 0.261 36 E C 0.257 176.860 176.600 0.006 0.000 1.074 36 E CA 0.131 56.535 56.400 0.008 0.000 0.917 36 E CB 0.801 30.506 29.700 0.008 0.000 0.965 36 E HN 0.422 nan 8.360 nan 0.000 0.433 37 I N 2.437 123.011 120.570 0.007 0.000 2.412 37 I HA 0.233 4.403 4.170 0.000 0.000 0.296 37 I C -0.201 175.919 176.117 0.005 0.000 0.987 37 I CA -0.461 60.844 61.300 0.008 0.000 1.180 37 I CB 1.175 39.184 38.000 0.014 0.000 1.340 37 I HN 0.622 nan 8.210 nan 0.000 0.455 38 N N 2.108 120.810 118.700 0.004 0.000 3.277 38 N HA 0.235 4.975 4.740 0.000 0.000 0.278 38 N C -0.213 175.298 175.510 0.002 0.000 1.544 38 N CA -0.725 52.327 53.050 0.002 0.000 0.869 38 N CB 0.394 38.881 38.487 0.000 0.000 1.584 38 N HN 0.227 nan 8.380 nan 0.000 0.564 39 D N -0.346 120.054 120.400 0.000 0.000 2.133 39 D HA -0.189 4.451 4.640 0.000 0.000 0.195 39 D C 1.605 177.906 176.300 0.001 0.000 0.997 39 D CA 2.403 56.403 54.000 0.000 0.000 0.840 39 D CB -0.361 40.438 40.800 -0.002 0.000 0.947 39 D HN 0.612 nan 8.370 nan 0.000 0.452 40 S N -0.364 115.335 115.700 -0.002 0.000 2.395 40 S HA -0.052 4.418 4.470 0.000 0.000 0.225 40 S C 2.192 176.788 174.600 -0.006 0.000 1.027 40 S CA 0.549 58.746 58.200 -0.004 0.000 0.965 40 S CB -0.407 62.789 63.200 -0.007 0.000 0.812 40 S HN 0.083 nan 8.310 nan 0.000 0.482 41 V N 2.293 122.203 119.914 -0.006 0.000 2.515 41 V HA -0.009 4.111 4.120 0.000 0.000 0.250 41 V C 3.075 179.170 176.094 0.001 0.000 1.058 41 V CA 1.496 63.790 62.300 -0.009 0.000 1.064 41 V CB -1.301 30.517 31.823 -0.008 0.000 0.675 41 V HN 0.670 nan 8.190 nan 0.000 0.461 42 A N -0.626 122.199 122.820 0.009 0.000 1.897 42 A HA -0.146 4.174 4.320 0.000 0.000 0.215 42 A C 2.483 180.079 177.584 0.020 0.000 1.181 42 A CA 1.898 53.947 52.037 0.020 0.000 0.620 42 A CB -0.573 18.440 19.000 0.021 0.000 0.821 42 A HN 0.473 nan 8.150 nan 0.000 0.443 43 S N -0.339 115.368 115.700 0.012 0.000 2.382 43 S HA -0.141 4.329 4.470 0.000 0.000 0.228 43 S C 2.323 176.932 174.600 0.016 0.000 1.027 43 S CA 1.449 59.658 58.200 0.014 0.000 0.991 43 S CB -0.306 62.898 63.200 0.006 0.000 0.823 43 S HN 0.707 nan 8.310 nan 0.000 0.469 44 S N 1.304 117.007 115.700 0.006 0.000 2.345 44 S HA -0.060 4.410 4.470 0.000 0.000 0.220 44 S C 1.852 176.464 174.600 0.020 0.000 1.031 44 S CA 0.878 59.078 58.200 0.001 0.000 0.996 44 S CB -0.373 62.816 63.200 -0.019 0.000 0.882 44 S HN 0.331 nan 8.310 nan 0.000 0.445 45 I N 1.695 122.280 120.570 0.024 0.000 2.208 45 I HA -0.101 4.069 4.170 0.000 0.000 0.245 45 I C 2.462 178.617 176.117 0.064 0.000 1.097 45 I CA 1.062 62.389 61.300 0.044 0.000 1.363 45 I CB -1.513 36.514 38.000 0.045 0.000 1.051 45 I HN 0.223 nan 8.210 nan 0.000 0.413 46 V N 1.204 121.154 119.914 0.060 0.000 2.427 46 V HA -0.217 3.903 4.120 0.000 0.000 0.248 46 V C 2.784 178.933 176.094 0.091 0.000 1.051 46 V CA 1.597 63.942 62.300 0.074 0.000 1.048 46 V CB -0.899 30.959 31.823 0.058 0.000 0.666 46 V HN 0.447 nan 8.190 nan 0.000 0.456 47 A N -0.763 122.103 122.820 0.076 0.000 1.877 47 A HA -0.297 4.023 4.320 0.000 0.000 0.216 47 A C 2.147 179.817 177.584 0.143 0.000 1.186 47 A CA 1.940 54.031 52.037 0.089 0.000 0.620 47 A CB -0.510 18.516 19.000 0.044 0.000 0.822 47 A HN 0.603 nan 8.150 nan 0.000 0.443 48 Q N -0.580 119.296 119.800 0.127 0.000 2.170 48 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 48 Q C 2.002 178.124 176.000 0.203 0.000 0.976 48 Q CA 1.287 57.204 55.803 0.190 0.000 0.858 48 Q CB -0.292 28.526 28.738 0.133 0.000 0.907 48 Q HN 0.690 nan 8.270 nan 0.000 0.433 49 L N -0.187 121.122 121.223 0.144 0.000 2.131 49 L HA -0.124 4.216 4.340 0.000 0.000 0.206 49 L C 2.142 179.077 176.870 0.108 0.000 1.087 49 L CA 0.674 55.583 54.840 0.114 0.000 0.767 49 L CB -0.202 41.917 42.059 0.101 0.000 0.917 49 L HN 0.249 nan 8.230 nan 0.000 0.441 50 L N -1.361 119.945 121.223 0.139 0.000 2.109 50 L HA -0.193 4.147 4.340 0.000 0.000 0.207 50 L C 2.529 179.476 176.870 0.129 0.000 1.086 50 L CA 0.956 55.872 54.840 0.127 0.000 0.760 50 L CB -0.436 41.713 42.059 0.150 0.000 0.910 50 L HN 0.197 nan 8.230 nan 0.000 0.437 51 F N 0.981 120.952 119.950 0.035 0.000 2.113 51 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 51 F C 2.137 177.951 175.800 0.023 0.000 1.103 51 F CA 1.471 59.488 58.000 0.028 0.000 1.248 51 F CB -0.292 38.726 39.000 0.030 0.000 0.999 51 F HN -0.141 nan 8.300 nan 0.000 0.475 52 L N 0.223 121.357 121.223 -0.149 0.000 2.265 52 L HA -0.178 4.162 4.340 0.000 0.000 0.215 52 L C 2.468 179.219 176.870 -0.198 0.000 1.117 52 L CA 1.671 56.366 54.840 -0.242 0.000 0.782 52 L CB -0.726 41.318 42.059 -0.025 0.000 0.914 52 L HN 0.347 nan 8.230 nan 0.000 0.441 53 E N 0.596 120.721 120.200 -0.125 0.000 2.076 53 E HA -0.179 4.171 4.350 0.000 0.000 0.190 53 E C 2.238 178.757 176.600 -0.136 0.000 0.979 53 E CA 0.952 57.288 56.400 -0.107 0.000 0.807 53 E CB 0.013 29.665 29.700 -0.080 0.000 0.761 53 E HN 0.395 nan 8.360 nan 0.000 0.454 54 A N 0.715 123.445 122.820 -0.149 0.000 2.070 54 A HA -0.179 4.141 4.320 0.000 0.000 0.220 54 A C 1.940 179.405 177.584 -0.199 0.000 1.159 54 A CA 1.591 53.546 52.037 -0.136 0.000 0.656 54 A CB -0.396 18.558 19.000 -0.078 0.000 0.800 54 A HN 0.267 nan 8.150 nan 0.000 0.453 55 E N -0.191 119.812 120.200 -0.330 0.000 2.076 55 E HA -0.031 4.319 4.350 0.000 0.000 0.190 55 E C -0.243 176.252 176.600 -0.176 0.000 0.979 55 E CA 1.047 57.253 56.400 -0.324 0.000 0.807 55 E CB 0.236 29.643 29.700 -0.488 0.000 0.761 55 E HN 0.442 nan 8.360 nan 0.000 0.454 56 D N -2.311 118.000 120.400 -0.148 0.000 2.484 56 D HA 0.096 4.736 4.640 0.000 0.000 0.206 56 D C -2.480 173.770 176.300 -0.082 0.000 1.322 56 D CA -1.231 52.712 54.000 -0.094 0.000 0.913 56 D CB 1.468 42.224 40.800 -0.074 0.000 1.559 56 D HN -0.195 nan 8.370 nan 0.000 0.565 57 P HA 0.034 nan 4.420 nan 0.000 0.237 57 P C 0.755 178.023 177.300 -0.053 0.000 1.178 57 P CA 0.613 63.671 63.100 -0.069 0.000 0.766 57 P CB 0.727 32.385 31.700 -0.070 0.000 0.876 58 E N -0.009 120.165 120.200 -0.044 0.000 2.083 58 E HA 0.078 4.428 4.350 0.000 0.000 0.193 58 E C 0.529 177.116 176.600 -0.022 0.000 0.950 58 E CA 0.487 56.869 56.400 -0.031 0.000 0.849 58 E CB -0.686 28.998 29.700 -0.026 0.000 0.827 58 E HN 0.240 nan 8.360 nan 0.000 0.465 59 K N 2.402 122.790 120.400 -0.020 0.000 2.550 59 K HA -0.033 4.287 4.320 0.000 0.000 0.280 59 K C -0.112 176.487 176.600 -0.002 0.000 0.987 59 K CA 0.177 56.459 56.287 -0.008 0.000 1.048 59 K CB 0.156 32.651 32.500 -0.009 0.000 0.879 59 K HN 0.026 nan 8.250 nan 0.000 0.491 60 D N 1.479 121.887 120.400 0.013 0.000 2.363 60 D HA 0.177 4.817 4.640 0.000 0.000 0.240 60 D C 0.115 176.434 176.300 0.033 0.000 1.236 60 D CA 0.191 54.205 54.000 0.023 0.000 0.927 60 D CB 0.530 41.353 40.800 0.040 0.000 1.150 60 D HN 0.266 nan 8.370 nan 0.000 0.458 61 I N -0.097 120.496 120.570 0.038 0.000 2.498 61 I HA 0.389 4.559 4.170 0.000 0.000 0.290 61 I C 0.417 176.574 176.117 0.067 0.000 1.032 61 I CA -0.825 60.509 61.300 0.055 0.000 1.073 61 I CB 2.228 40.256 38.000 0.047 0.000 1.251 61 I HN 0.235 nan 8.210 nan 0.000 0.426 62 G N 6.243 115.108 108.800 0.109 0.000 2.428 62 G HA2 0.515 4.475 3.960 0.000 0.000 0.320 62 G HA3 0.515 4.475 3.960 0.000 0.000 0.320 62 G C -1.098 173.870 174.900 0.113 0.000 1.098 62 G CA -0.342 44.818 45.100 0.101 0.000 0.984 62 G HN 0.391 nan 8.290 nan 0.000 0.444 63 L N 3.857 125.082 121.223 0.002 0.000 2.270 63 L HA 0.489 4.829 4.340 0.000 0.000 0.286 63 L C -0.915 175.925 176.870 -0.050 0.000 1.059 63 L CA -1.218 53.648 54.840 0.042 0.000 0.839 63 L CB -0.207 41.868 42.059 0.027 0.000 1.221 63 L HN 0.459 nan 8.230 nan 0.000 0.431 64 Y N 5.537 125.879 120.300 0.069 0.000 2.402 64 Y HA 0.410 4.960 4.550 0.000 0.000 0.333 64 Y C 0.238 176.170 175.900 0.053 0.000 1.076 64 Y CA 0.068 58.209 58.100 0.069 0.000 1.299 64 Y CB 0.612 39.119 38.460 0.079 0.000 1.197 64 Y HN 0.410 nan 8.280 nan 0.000 0.517 65 I N 3.890 124.528 120.570 0.114 0.000 2.418 65 I HA 0.260 4.430 4.170 0.000 0.000 0.287 65 I C -0.534 175.633 176.117 0.083 0.000 1.008 65 I CA -0.651 60.697 61.300 0.081 0.000 1.104 65 I CB 1.446 39.465 38.000 0.033 0.000 1.264 65 I HN 0.522 nan 8.210 nan 0.000 0.438 66 N N 4.543 123.290 118.700 0.079 0.000 2.690 66 N HA 0.339 5.079 4.740 0.000 0.000 0.255 66 N C -1.599 173.939 175.510 0.046 0.000 1.195 66 N CA -0.091 52.999 53.050 0.067 0.000 0.790 66 N CB 1.351 39.886 38.487 0.081 0.000 1.216 66 N HN 0.575 nan 8.380 nan 0.000 0.528 67 S N 2.215 117.934 115.700 0.032 0.000 2.564 67 S HA 0.657 5.127 4.470 0.000 0.000 0.274 67 S C -2.467 172.136 174.600 0.005 0.000 1.124 67 S CA -1.217 56.995 58.200 0.020 0.000 0.869 67 S CB 1.805 65.017 63.200 0.019 0.000 1.105 67 S HN 0.328 nan 8.310 nan 0.000 0.472 68 P HA 0.335 nan 4.420 nan 0.000 0.267 68 P C 0.739 178.015 177.300 -0.039 0.000 1.289 68 P CA 0.618 63.710 63.100 -0.013 0.000 0.866 68 P CB 0.191 31.897 31.700 0.009 0.000 1.309 69 G N -1.152 107.634 108.800 -0.024 0.000 2.396 69 G HA2 0.318 4.278 3.960 0.000 0.000 0.254 69 G HA3 0.318 4.278 3.960 0.000 0.000 0.254 69 G C -0.431 174.468 174.900 -0.002 0.000 1.248 69 G CA -0.423 44.662 45.100 -0.025 0.000 1.033 69 G HN 0.549 nan 8.290 nan 0.000 0.502 70 G N -2.633 106.169 108.800 0.004 0.000 2.356 70 G HA2 0.580 4.540 3.960 0.000 0.000 0.281 70 G HA3 0.580 4.540 3.960 0.000 0.000 0.281 70 G C -0.637 174.265 174.900 0.003 0.000 1.246 70 G CA 0.529 45.634 45.100 0.007 0.000 0.889 70 G HN 1.785 nan 8.290 nan 0.000 0.486 71 V N 1.939 121.852 119.914 -0.002 0.000 2.540 71 V HA 0.103 4.223 4.120 0.000 0.000 0.297 71 V C 1.970 178.050 176.094 -0.023 0.000 1.024 71 V CA 0.460 62.755 62.300 -0.010 0.000 1.105 71 V CB 0.528 32.347 31.823 -0.007 0.000 0.938 71 V HN 0.593 nan 8.190 nan 0.000 0.482 72 I N 4.065 124.611 120.570 -0.040 0.000 2.069 72 I HA -0.266 3.904 4.170 0.000 0.000 0.237 72 I C 2.679 178.758 176.117 -0.063 0.000 1.053 72 I CA 2.176 63.430 61.300 -0.076 0.000 1.311 72 I CB -0.684 37.262 38.000 -0.090 0.000 1.030 72 I HN 0.924 nan 8.210 nan 0.000 0.398 73 T N -1.992 112.538 114.554 -0.040 0.000 2.849 73 T HA -0.143 4.207 4.350 0.000 0.000 0.270 73 T C 1.855 176.554 174.700 -0.002 0.000 1.066 73 T CA 1.703 63.791 62.100 -0.020 0.000 1.130 73 T CB -0.526 68.332 68.868 -0.017 0.000 0.864 73 T HN 0.271 nan 8.240 nan 0.000 0.481 74 S N 1.378 117.077 115.700 -0.002 0.000 2.371 74 S HA 0.142 4.612 4.470 0.000 0.000 0.224 74 S C 2.452 177.072 174.600 0.032 0.000 1.029 74 S CA 0.805 59.012 58.200 0.012 0.000 0.978 74 S CB -0.968 62.237 63.200 0.008 0.000 0.833 74 S HN 0.751 nan 8.310 nan 0.000 0.466 75 G N 1.659 110.474 108.800 0.025 0.000 2.422 75 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 75 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 75 G C 1.279 176.257 174.900 0.130 0.000 1.140 75 G CA 0.425 45.561 45.100 0.061 0.000 0.775 75 G HN 0.428 nan 8.290 nan 0.000 0.545 76 L N 1.521 122.803 121.223 0.098 0.000 2.179 76 L HA -0.045 4.295 4.340 0.000 0.000 0.208 76 L C 3.260 180.232 176.870 0.170 0.000 1.096 76 L CA 1.189 56.153 54.840 0.206 0.000 0.779 76 L CB -0.423 41.712 42.059 0.127 0.000 0.922 76 L HN 0.383 nan 8.230 nan 0.000 0.443 77 S N 0.436 116.186 115.700 0.084 0.000 2.383 77 S HA -0.174 4.296 4.470 0.000 0.000 0.229 77 S C 1.883 176.520 174.600 0.061 0.000 1.030 77 S CA 1.090 59.315 58.200 0.041 0.000 1.002 77 S CB -0.627 62.585 63.200 0.020 0.000 0.829 77 S HN 0.381 nan 8.310 nan 0.000 0.467 78 I N 0.266 120.900 120.570 0.106 0.000 2.233 78 I HA -0.083 4.087 4.170 0.000 0.000 0.243 78 I C 2.575 178.793 176.117 0.167 0.000 1.093 78 I CA 1.522 62.893 61.300 0.119 0.000 1.380 78 I CB -0.655 37.417 38.000 0.121 0.000 1.067 78 I HN 0.271 nan 8.210 nan 0.000 0.413 79 Y N 2.470 122.832 120.300 0.104 0.000 2.139 79 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 79 Y C 1.996 177.949 175.900 0.088 0.000 1.179 79 Y CA 1.841 60.015 58.100 0.122 0.000 1.161 79 Y CB -0.675 37.936 38.460 0.251 0.000 0.970 79 Y HN 0.211 nan 8.280 nan 0.000 0.511 80 D N -0.779 119.497 120.400 -0.207 0.000 2.103 80 D HA -0.118 4.522 4.640 0.000 0.000 0.199 80 D C 2.229 178.473 176.300 -0.093 0.000 0.978 80 D CA 2.142 55.957 54.000 -0.309 0.000 0.829 80 D CB -0.624 40.050 40.800 -0.209 0.000 0.981 80 D HN 0.377 nan 8.370 nan 0.000 0.464 81 T N 0.832 115.386 114.554 0.000 0.000 2.759 81 T HA -0.159 4.191 4.350 0.000 0.000 0.269 81 T C 2.085 176.863 174.700 0.130 0.000 1.042 81 T CA 0.990 63.167 62.100 0.127 0.000 1.140 81 T CB -0.196 68.739 68.868 0.111 0.000 0.864 81 T HN 0.131 nan 8.240 nan 0.000 0.455 82 M N 1.287 120.928 119.600 0.069 0.000 2.082 82 M HA -0.109 4.371 4.480 0.000 0.000 0.258 82 M C 1.820 178.139 176.300 0.031 0.000 1.069 82 M CA 1.412 56.744 55.300 0.054 0.000 1.102 82 M CB -0.333 32.304 32.600 0.063 0.000 1.336 82 M HN 0.108 nan 8.290 nan 0.000 0.404 83 N N -0.771 117.925 118.700 -0.006 0.000 2.398 83 N HA -0.020 4.720 4.740 0.000 0.000 0.188 83 N C 1.137 176.683 175.510 0.060 0.000 1.122 83 N CA 0.582 53.622 53.050 -0.016 0.000 0.866 83 N CB 0.038 38.461 38.487 -0.108 0.000 0.970 83 N HN 0.272 nan 8.380 nan 0.000 0.462 84 F N 2.110 122.013 119.950 -0.078 0.000 2.317 84 F HA 0.238 4.765 4.527 0.000 0.000 0.293 84 F C 1.014 176.792 175.800 -0.037 0.000 1.085 84 F CA -0.235 57.731 58.000 -0.057 0.000 1.390 84 F CB -0.036 38.933 39.000 -0.051 0.000 1.077 84 F HN -0.186 nan 8.300 nan 0.000 0.517 85 I N -0.906 119.593 120.570 -0.118 0.000 2.886 85 I HA 0.266 4.436 4.170 0.000 0.000 0.299 85 I C 1.263 177.291 176.117 -0.148 0.000 1.044 85 I CA -0.689 60.481 61.300 -0.216 0.000 1.310 85 I CB 0.885 38.833 38.000 -0.086 0.000 1.441 85 I HN -0.017 nan 8.210 nan 0.000 0.578 86 R N 1.005 121.418 120.500 -0.145 0.000 2.093 86 R HA 0.144 4.484 4.340 0.000 0.000 0.224 86 R C -1.610 174.652 176.300 -0.063 0.000 1.101 86 R CA 0.305 56.345 56.100 -0.099 0.000 0.979 86 R CB -1.563 28.679 30.300 -0.098 0.000 0.877 86 R HN 0.559 nan 8.270 nan 0.000 0.441 87 P HA -0.015 nan 4.420 nan 0.000 0.269 87 P C -0.962 176.325 177.300 -0.022 0.000 1.209 87 P CA 0.247 63.326 63.100 -0.034 0.000 0.776 87 P CB 0.427 32.108 31.700 -0.031 0.000 0.876 88 D N 1.128 121.519 120.400 -0.014 0.000 2.390 88 D HA 0.102 4.742 4.640 0.000 0.000 0.249 88 D C -0.321 175.975 176.300 -0.006 0.000 1.144 88 D CA 0.279 54.272 54.000 -0.012 0.000 0.880 88 D CB 0.435 41.232 40.800 -0.007 0.000 1.182 88 D HN -0.058 nan 8.370 nan 0.000 0.451 89 V N 2.662 122.569 119.914 -0.012 0.000 2.294 89 V HA 0.139 4.259 4.120 0.000 0.000 0.272 89 V C 0.526 176.595 176.094 -0.042 0.000 1.027 89 V CA -0.606 61.689 62.300 -0.008 0.000 0.823 89 V CB 1.188 33.016 31.823 0.008 0.000 1.030 89 V HN 0.461 nan 8.190 nan 0.000 0.457 90 S N 4.337 120.010 115.700 -0.046 0.000 2.565 90 S HA 0.514 4.984 4.470 0.000 0.000 0.274 90 S C 0.313 174.825 174.600 -0.147 0.000 1.309 90 S CA -0.232 57.898 58.200 -0.117 0.000 1.043 90 S CB 0.807 63.998 63.200 -0.016 0.000 0.939 90 S HN 0.953 nan 8.310 nan 0.000 0.504 91 T N 2.369 116.776 114.554 -0.244 0.000 2.829 91 T HA 0.706 5.056 4.350 0.000 0.000 0.280 91 T C -0.787 173.768 174.700 -0.242 0.000 0.999 91 T CA -0.786 61.192 62.100 -0.204 0.000 0.983 91 T CB 0.729 69.504 68.868 -0.154 0.000 0.968 91 T HN 0.347 nan 8.240 nan 0.000 0.446 92 I N 2.659 123.072 120.570 -0.261 0.000 2.410 92 I HA 0.343 4.513 4.170 0.000 0.000 0.286 92 I C 0.172 176.228 176.117 -0.101 0.000 1.009 92 I CA -0.833 60.335 61.300 -0.218 0.000 1.111 92 I CB 1.356 39.017 38.000 -0.565 0.000 1.262 92 I HN 0.884 nan 8.210 nan 0.000 0.443 93 C N 8.813 128.104 119.300 -0.014 0.000 2.442 93 C HA 0.688 5.148 4.460 0.000 0.000 0.362 93 C C 0.324 175.360 174.990 0.076 0.000 1.242 93 C CA -0.551 58.483 59.018 0.028 0.000 1.741 93 C CB -1.634 26.115 27.740 0.014 0.000 2.378 93 C HN 0.717 nan 8.230 nan 0.000 0.549 94 I N 5.339 125.976 120.570 0.112 0.000 2.465 94 I HA 0.782 4.952 4.170 0.000 0.000 0.291 94 I C 0.623 176.801 176.117 0.102 0.000 1.014 94 I CA 0.367 61.747 61.300 0.133 0.000 1.093 94 I CB 1.626 39.747 38.000 0.202 0.000 1.267 94 I HN 0.885 nan 8.210 nan 0.000 0.431 95 G N 5.524 114.379 108.800 0.091 0.000 4.886 95 G HA2 -0.284 3.676 3.960 0.000 0.000 0.305 95 G HA3 -0.284 3.676 3.960 0.000 0.000 0.305 95 G C -0.060 174.878 174.900 0.063 0.000 1.483 95 G CA 0.709 45.853 45.100 0.075 0.000 1.029 95 G HN 1.256 nan 8.290 nan 0.000 0.746 96 Q N -1.181 118.652 119.800 0.055 0.000 2.522 96 Q HA 0.733 5.073 4.340 0.000 0.000 0.285 96 Q C -0.980 175.034 176.000 0.023 0.000 0.982 96 Q CA -0.334 55.493 55.803 0.039 0.000 0.805 96 Q CB 1.767 30.532 28.738 0.044 0.000 1.457 96 Q HN 1.981 nan 8.270 nan 0.000 0.394 97 A N 0.980 123.801 122.820 0.001 0.000 2.646 97 A HA 0.806 5.126 4.320 0.000 0.000 0.312 97 A C -0.932 176.620 177.584 -0.053 0.000 1.245 97 A CA -0.085 51.942 52.037 -0.015 0.000 0.755 97 A CB 0.711 19.701 19.000 -0.016 0.000 1.132 97 A HN 0.871 nan 8.150 nan 0.000 0.458 98 A N 1.919 124.698 122.820 -0.068 0.000 2.304 98 A HA 0.830 5.150 4.320 0.000 0.000 0.323 98 A C 0.926 178.395 177.584 -0.192 0.000 1.195 98 A CA 0.394 52.343 52.037 -0.147 0.000 0.826 98 A CB 0.212 19.138 19.000 -0.124 0.000 1.184 98 A HN 1.922 nan 8.150 nan 0.000 0.496 99 S N 0.671 116.180 115.700 -0.318 0.000 4.112 99 S HA -0.360 4.110 4.470 0.000 0.000 0.602 99 S C 1.519 176.060 174.600 -0.098 0.000 1.939 99 S CA 1.793 59.770 58.200 -0.372 0.000 4.230 99 S CB -1.315 61.515 63.200 -0.617 0.000 0.245 99 S HN 1.594 nan 8.310 nan 0.000 0.530 100 M N 2.810 122.373 119.600 -0.061 0.000 2.143 100 M HA -0.049 4.431 4.480 0.000 0.000 0.258 100 M C 1.961 178.304 176.300 0.071 0.000 1.071 100 M CA 2.657 57.962 55.300 0.008 0.000 1.088 100 M CB -1.372 31.216 32.600 -0.020 0.000 1.360 100 M HN 0.653 nan 8.290 nan 0.000 0.404 101 G N -1.224 107.584 108.800 0.013 0.000 2.422 101 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 101 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 101 G C 1.520 176.432 174.900 0.020 0.000 1.146 101 G CA 0.991 46.103 45.100 0.020 0.000 0.769 101 G HN 0.676 nan 8.290 nan 0.000 0.547 102 A N 0.244 123.065 122.820 0.002 0.000 1.897 102 A HA 0.181 4.501 4.320 0.000 0.000 0.215 102 A C 2.127 179.730 177.584 0.032 0.000 1.181 102 A CA 1.308 53.341 52.037 -0.007 0.000 0.620 102 A CB -0.501 18.475 19.000 -0.041 0.000 0.821 102 A HN 0.363 nan 8.150 nan 0.000 0.443 103 F N 0.733 120.633 119.950 -0.083 0.000 2.095 103 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 103 F C 1.927 177.665 175.800 -0.104 0.000 1.104 103 F CA 1.855 59.795 58.000 -0.100 0.000 1.232 103 F CB -0.216 38.717 39.000 -0.112 0.000 0.987 103 F HN 0.142 nan 8.300 nan 0.000 0.475 104 L N -0.489 120.809 121.223 0.126 0.000 2.046 104 L HA -0.207 4.133 4.340 0.000 0.000 0.208 104 L C 2.452 179.292 176.870 -0.050 0.000 1.077 104 L CA 1.011 55.881 54.840 0.050 0.000 0.747 104 L CB -0.835 41.294 42.059 0.116 0.000 0.896 104 L HN 0.304 nan 8.230 nan 0.000 0.432 105 L N 0.275 121.470 121.223 -0.047 0.000 1.990 105 L HA -0.257 4.083 4.340 0.000 0.000 0.213 105 L C 2.802 179.597 176.870 -0.124 0.000 1.072 105 L CA 2.417 57.211 54.840 -0.076 0.000 0.755 105 L CB -0.759 41.265 42.059 -0.058 0.000 0.889 105 L HN 0.383 nan 8.230 nan 0.000 0.432 106 S N -2.064 113.544 115.700 -0.153 0.000 2.442 106 S HA -0.186 4.284 4.470 0.000 0.000 0.236 106 S C 1.758 176.230 174.600 -0.214 0.000 1.007 106 S CA 1.030 59.120 58.200 -0.182 0.000 0.965 106 S CB -1.647 61.434 63.200 -0.199 0.000 0.773 106 S HN 0.568 nan 8.310 nan 0.000 0.504 107 C N 2.494 121.651 119.300 -0.239 0.000 2.551 107 C HA 0.465 4.925 4.460 0.000 0.000 0.284 107 C C 1.683 176.639 174.990 -0.057 0.000 1.329 107 C CA -0.960 57.971 59.018 -0.144 0.000 1.683 107 C CB -2.092 25.602 27.740 -0.076 0.000 1.730 107 C HN 0.701 nan 8.230 nan 0.000 0.591 108 G N 0.469 109.206 108.800 -0.105 0.000 2.606 108 G HA2 0.463 4.423 3.960 0.000 0.000 0.252 108 G HA3 0.463 4.423 3.960 0.000 0.000 0.252 108 G C 0.195 175.029 174.900 -0.109 0.000 1.206 108 G CA 0.064 45.094 45.100 -0.115 0.000 0.861 108 G HN 0.622 nan 8.290 nan 0.000 0.561 109 A N 0.577 123.336 122.820 -0.101 0.000 2.565 109 A HA 0.412 4.732 4.320 0.000 0.000 0.237 109 A C 0.866 178.390 177.584 -0.099 0.000 1.053 109 A CA 0.112 52.102 52.037 -0.077 0.000 0.755 109 A CB -0.106 18.859 19.000 -0.058 0.000 0.980 109 A HN 0.965 nan 8.150 nan 0.000 0.506 110 K N 2.247 122.608 120.400 -0.065 0.000 2.466 110 K HA 0.367 4.687 4.320 0.000 0.000 0.278 110 K C 1.022 177.590 176.600 -0.053 0.000 1.048 110 K CA 0.648 56.899 56.287 -0.059 0.000 1.088 110 K CB -0.267 32.212 32.500 -0.034 0.000 0.884 110 K HN 1.975 nan 8.250 nan 0.000 0.478 111 G N 2.698 111.460 108.800 -0.062 0.000 2.284 111 G HA2 -0.297 3.663 3.960 0.000 0.000 0.247 111 G HA3 -0.297 3.663 3.960 0.000 0.000 0.247 111 G C 0.455 175.337 174.900 -0.030 0.000 1.012 111 G CA 0.245 45.337 45.100 -0.013 0.000 0.618 111 G HN 0.572 nan 8.290 nan 0.000 0.521 112 K N 0.724 121.007 120.400 -0.195 0.000 2.493 112 K HA 0.232 4.552 4.320 0.000 0.000 0.207 112 K C 0.684 176.528 176.600 -1.261 0.000 1.033 112 K CA -0.164 55.845 56.287 -0.463 0.000 1.161 112 K CB 0.575 32.974 32.500 -0.168 0.000 0.873 112 K HN 0.409 nan 8.250 nan 0.000 0.491 113 R N 0.817 120.710 120.500 -1.011 0.000 2.229 113 R HA 0.390 4.730 4.340 0.000 0.000 0.332 113 R C -0.638 175.184 176.300 -0.797 0.000 0.989 113 R CA -0.308 55.301 56.100 -0.818 0.000 0.842 113 R CB 0.506 30.591 30.300 -0.359 0.000 1.119 113 R HN -0.130 nan 8.270 nan 0.000 0.456 114 F N -0.349 119.564 119.950 -0.062 0.000 2.740 114 F HA 0.682 5.209 4.527 0.000 0.000 0.357 114 F C 0.321 176.089 175.800 -0.054 0.000 1.141 114 F CA -1.284 56.684 58.000 -0.053 0.000 1.044 114 F CB 1.534 40.500 39.000 -0.056 0.000 1.430 114 F HN 0.288 nan 8.300 nan 0.000 0.518 115 S N 0.092 115.903 115.700 0.186 0.000 2.542 115 S HA 0.593 5.063 4.470 0.000 0.000 0.276 115 S C -1.428 173.214 174.600 0.070 0.000 1.148 115 S CA -0.754 57.499 58.200 0.088 0.000 0.886 115 S CB 0.691 63.917 63.200 0.043 0.000 1.109 115 S HN 0.639 nan 8.310 nan 0.000 0.458 116 L N 5.011 126.274 121.223 0.066 0.000 2.452 116 L HA 0.333 4.673 4.340 0.000 0.000 0.267 116 L C -0.909 175.955 176.870 -0.011 0.000 1.188 116 L CA -1.773 53.098 54.840 0.051 0.000 0.821 116 L CB 0.491 42.605 42.059 0.093 0.000 1.102 116 L HN 0.619 nan 8.230 nan 0.000 0.470 117 P HA -0.218 nan 4.420 nan 0.000 0.216 117 P C 0.799 177.830 177.300 -0.448 0.000 1.150 117 P CA 1.714 64.640 63.100 -0.290 0.000 0.843 117 P CB 0.055 31.517 31.700 -0.398 0.000 0.787 118 H N -1.417 117.668 119.070 0.024 0.000 2.520 118 H HA 0.303 4.859 4.556 0.000 0.000 0.284 118 H C 0.638 175.978 175.328 0.021 0.000 1.037 118 H CA -0.165 55.894 56.048 0.018 0.000 1.168 118 H CB 0.148 29.919 29.762 0.016 0.000 1.497 118 H HN 0.117 nan 8.280 nan 0.000 0.547 119 S N 1.232 116.972 115.700 0.068 0.000 2.584 119 S HA 0.163 4.633 4.470 0.000 0.000 0.270 119 S C 0.773 175.397 174.600 0.040 0.000 1.346 119 S CA -0.238 57.998 58.200 0.059 0.000 1.018 119 S CB 1.560 64.786 63.200 0.044 0.000 0.899 119 S HN 0.411 nan 8.310 nan 0.000 0.542 120 R N 1.490 122.016 120.500 0.043 0.000 2.514 120 R HA 0.529 4.869 4.340 0.000 0.000 0.301 120 R C -1.240 175.069 176.300 0.016 0.000 0.962 120 R CA -0.486 55.640 56.100 0.043 0.000 0.882 120 R CB 0.475 30.823 30.300 0.080 0.000 1.143 120 R HN 0.506 nan 8.270 nan 0.000 0.452 121 I N 4.993 125.551 120.570 -0.020 0.000 2.465 121 I HA 0.419 4.589 4.170 0.000 0.000 0.291 121 I C -0.469 175.559 176.117 -0.148 0.000 1.014 121 I CA -0.732 60.524 61.300 -0.072 0.000 1.093 121 I CB 1.752 39.703 38.000 -0.081 0.000 1.267 121 I HN 0.636 nan 8.210 nan 0.000 0.431 122 M N 8.285 127.765 119.600 -0.200 0.000 2.271 122 M HA 0.527 5.007 4.480 0.000 0.000 0.285 122 M C -1.537 174.604 176.300 -0.265 0.000 1.059 122 M CA -0.491 54.597 55.300 -0.353 0.000 0.940 122 M CB 2.615 34.821 32.600 -0.657 0.000 1.636 122 M HN 0.603 nan 8.290 nan 0.000 0.460 123 I N 2.303 122.779 120.570 -0.156 0.000 2.648 123 I HA 0.777 4.947 4.170 0.000 0.000 0.304 123 I C -0.696 175.442 176.117 0.035 0.000 1.009 123 I CA -0.525 60.745 61.300 -0.051 0.000 1.114 123 I CB 2.158 40.186 38.000 0.048 0.000 1.293 123 I HN 0.924 nan 8.210 nan 0.000 0.449 124 H N 1.937 120.989 119.070 -0.029 0.000 2.883 124 H HA 0.407 4.963 4.556 0.000 0.000 0.277 124 H C -1.802 173.505 175.328 -0.034 0.000 1.451 124 H CA -1.247 54.779 56.048 -0.036 0.000 1.157 124 H CB 1.195 30.924 29.762 -0.056 0.000 1.851 124 H HN 0.763 nan 8.280 nan 0.000 0.566 125 Q N 0.840 120.577 119.800 -0.105 0.000 2.221 125 Q HA 0.493 4.833 4.340 0.000 0.000 0.242 125 Q C -2.586 173.163 176.000 -0.418 0.000 0.940 125 Q CA -2.119 53.575 55.803 -0.182 0.000 0.896 125 Q CB 1.388 30.045 28.738 -0.135 0.000 1.226 125 Q HN 0.359 nan 8.270 nan 0.000 0.463 126 P HA -0.026 nan 4.420 nan 0.000 0.267 126 P C -0.921 176.253 177.300 -0.210 0.000 1.200 126 P CA 0.316 63.300 63.100 -0.193 0.000 0.772 126 P CB 0.586 32.218 31.700 -0.113 0.000 0.855 127 L N 1.584 122.712 121.223 -0.159 0.000 2.330 127 L HA 0.857 5.197 4.340 0.000 0.000 0.271 127 L C 0.981 177.813 176.870 -0.062 0.000 1.013 127 L CA -0.195 54.578 54.840 -0.111 0.000 0.816 127 L CB 2.023 44.035 42.059 -0.078 0.000 1.287 127 L HN 0.628 nan 8.230 nan 0.000 0.435 128 G N 0.235 109.006 108.800 -0.049 0.000 2.428 128 G HA2 0.623 4.583 3.960 0.000 0.000 0.304 128 G HA3 0.623 4.583 3.960 0.000 0.000 0.304 128 G C -1.602 173.282 174.900 -0.027 0.000 1.303 128 G CA 0.003 45.082 45.100 -0.035 0.000 0.825 128 G HN 0.871 nan 8.290 nan 0.000 0.484 129 G N -1.707 107.080 108.800 -0.022 0.000 2.698 129 G HA2 0.924 4.884 3.960 0.000 0.000 0.293 129 G HA3 0.924 4.884 3.960 0.000 0.000 0.293 129 G C -1.082 173.808 174.900 -0.016 0.000 1.437 129 G CA 0.514 45.603 45.100 -0.018 0.000 0.852 129 G HN 1.926 nan 8.290 nan 0.000 0.499 130 A N 0.332 123.144 122.820 -0.014 0.000 2.539 130 A HA 0.932 5.252 4.320 0.000 0.000 0.296 130 A C -0.824 176.754 177.584 -0.010 0.000 1.073 130 A CA -0.561 51.468 52.037 -0.013 0.000 0.700 130 A CB 2.107 21.099 19.000 -0.014 0.000 1.296 130 A HN 0.688 nan 8.150 nan 0.000 0.405 131 Q N -0.299 119.495 119.800 -0.009 0.000 2.391 131 Q HA 0.608 4.948 4.340 0.000 0.000 0.279 131 Q C -0.075 175.921 176.000 -0.007 0.000 1.028 131 Q CA -0.027 55.772 55.803 -0.008 0.000 0.836 131 Q CB 2.726 31.460 28.738 -0.007 0.000 1.414 131 Q HN 2.226 nan 8.270 nan 0.000 0.397 132 G N 0.933 109.729 108.800 -0.006 0.000 2.255 132 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 132 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 132 G C -1.208 173.688 174.900 -0.006 0.000 1.307 132 G CA -0.925 44.172 45.100 -0.006 0.000 1.162 132 G HN 0.453 nan 8.290 nan 0.000 0.494 133 Q N 0.228 120.025 119.800 -0.006 0.000 2.421 133 Q HA 0.470 4.810 4.340 0.000 0.000 0.255 133 Q C 1.790 177.786 176.000 -0.006 0.000 1.013 133 Q CA 0.192 55.991 55.803 -0.005 0.000 0.895 133 Q CB 1.331 30.067 28.738 -0.005 0.000 1.271 133 Q HN 1.124 nan 8.270 nan 0.000 0.460 134 A N 2.074 124.891 122.820 -0.006 0.000 1.927 134 A HA -0.242 4.078 4.320 0.000 0.000 0.220 134 A C 2.133 179.713 177.584 -0.007 0.000 1.185 134 A CA 2.345 54.378 52.037 -0.006 0.000 0.639 134 A CB -0.492 18.505 19.000 -0.006 0.000 0.820 134 A HN 0.748 nan 8.150 nan 0.000 0.451 135 S N 0.196 115.892 115.700 -0.006 0.000 2.356 135 S HA -0.149 4.321 4.470 0.000 0.000 0.223 135 S C 1.576 176.171 174.600 -0.007 0.000 1.032 135 S CA 1.333 59.529 58.200 -0.006 0.000 1.005 135 S CB -0.450 62.747 63.200 -0.006 0.000 0.867 135 S HN 0.646 nan 8.310 nan 0.000 0.449 136 D N 1.070 121.466 120.400 -0.007 0.000 2.178 136 D HA -0.026 4.614 4.640 0.000 0.000 0.202 136 D C 1.789 178.083 176.300 -0.009 0.000 0.974 136 D CA 0.763 54.758 54.000 -0.008 0.000 0.841 136 D CB -0.266 40.529 40.800 -0.007 0.000 0.953 136 D HN 0.275 nan 8.370 nan 0.000 0.478 137 I N 1.443 122.007 120.570 -0.009 0.000 2.202 137 I HA -0.203 3.967 4.170 0.000 0.000 0.242 137 I C 2.467 178.577 176.117 -0.012 0.000 1.091 137 I CA 1.008 62.302 61.300 -0.011 0.000 1.368 137 I CB -0.443 37.551 38.000 -0.010 0.000 1.058 137 I HN -0.004 nan 8.210 nan 0.000 0.410 138 E N 0.917 121.111 120.200 -0.010 0.000 2.085 138 E HA -0.246 4.104 4.350 0.000 0.000 0.194 138 E C 2.375 178.968 176.600 -0.011 0.000 0.994 138 E CA 1.528 57.921 56.400 -0.011 0.000 0.801 138 E CB -0.166 29.529 29.700 -0.009 0.000 0.743 138 E HN 0.481 nan 8.360 nan 0.000 0.453 139 I N 0.777 121.340 120.570 -0.011 0.000 2.179 139 I HA -0.281 3.889 4.170 0.000 0.000 0.242 139 I C 2.440 178.549 176.117 -0.013 0.000 1.088 139 I CA 1.033 62.327 61.300 -0.011 0.000 1.357 139 I CB -0.154 37.840 38.000 -0.010 0.000 1.051 139 I HN 0.236 nan 8.210 nan 0.000 0.409 140 I N -0.311 120.251 120.570 -0.014 0.000 2.394 140 I HA -0.276 3.894 4.170 0.000 0.000 0.251 140 I C 2.716 178.822 176.117 -0.019 0.000 1.136 140 I CA 1.173 62.463 61.300 -0.016 0.000 1.425 140 I CB -0.248 37.742 38.000 -0.016 0.000 1.079 140 I HN 0.231 nan 8.210 nan 0.000 0.425 141 S N 1.155 116.844 115.700 -0.018 0.000 2.368 141 S HA -0.153 4.317 4.470 0.000 0.000 0.224 141 S C 1.851 176.439 174.600 -0.021 0.000 1.029 141 S CA 1.436 59.624 58.200 -0.020 0.000 0.988 141 S CB -0.204 62.985 63.200 -0.018 0.000 0.838 141 S HN 0.396 nan 8.310 nan 0.000 0.462 142 N N 1.354 120.043 118.700 -0.017 0.000 2.166 142 N HA -0.080 4.660 4.740 0.000 0.000 0.186 142 N C 1.713 177.212 175.510 -0.018 0.000 1.019 142 N CA 1.335 54.376 53.050 -0.016 0.000 0.856 142 N CB -0.602 37.877 38.487 -0.013 0.000 0.993 142 N HN 0.560 nan 8.380 nan 0.000 0.426 143 E N 1.200 121.389 120.200 -0.019 0.000 2.051 143 E HA 0.001 4.351 4.350 0.000 0.000 0.192 143 E C 1.843 178.427 176.600 -0.027 0.000 0.991 143 E CA 0.950 57.337 56.400 -0.021 0.000 0.799 143 E CB -0.320 29.368 29.700 -0.020 0.000 0.748 143 E HN 0.352 nan 8.360 nan 0.000 0.449 144 I N 0.253 120.804 120.570 -0.031 0.000 2.676 144 I HA -0.160 4.010 4.170 0.000 0.000 0.259 144 I C 1.903 177.995 176.117 -0.042 0.000 1.194 144 I CA 0.484 61.759 61.300 -0.041 0.000 1.473 144 I CB -0.088 37.886 38.000 -0.044 0.000 1.096 144 I HN 0.142 nan 8.210 nan 0.000 0.443 145 L N 0.102 121.305 121.223 -0.033 0.000 2.395 145 L HA -0.072 4.268 4.340 0.000 0.000 0.218 145 L C 2.610 179.464 176.870 -0.026 0.000 1.130 145 L CA 0.676 55.498 54.840 -0.031 0.000 0.826 145 L CB -0.357 41.688 42.059 -0.024 0.000 0.941 145 L HN 0.187 nan 8.230 nan 0.000 0.451 146 R N 0.398 120.883 120.500 -0.024 0.000 2.080 146 R HA -0.044 4.296 4.340 0.000 0.000 0.222 146 R C 2.281 178.566 176.300 -0.024 0.000 1.107 146 R CA 0.883 56.972 56.100 -0.019 0.000 0.980 146 R CB -0.003 30.288 30.300 -0.015 0.000 0.879 146 R HN 0.239 nan 8.270 nan 0.000 0.439 147 L N 0.882 122.083 121.223 -0.038 0.000 2.056 147 L HA -0.150 4.190 4.340 0.000 0.000 0.207 147 L C 2.642 179.472 176.870 -0.066 0.000 1.078 147 L CA 1.484 56.289 54.840 -0.058 0.000 0.749 147 L CB -0.503 41.514 42.059 -0.071 0.000 0.901 147 L HN 0.207 nan 8.230 nan 0.000 0.433 148 K N 0.504 120.870 120.400 -0.057 0.000 2.032 148 K HA -0.182 4.138 4.320 0.000 0.000 0.209 148 K C 2.074 178.657 176.600 -0.028 0.000 1.048 148 K CA 1.717 57.974 56.287 -0.051 0.000 0.927 148 K CB -0.411 32.060 32.500 -0.048 0.000 0.712 148 K HN 0.314 nan 8.250 nan 0.000 0.441 149 G N 1.687 110.476 108.800 -0.019 0.000 2.418 149 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 149 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 149 G C 1.505 176.411 174.900 0.011 0.000 1.158 149 G CA 0.846 45.944 45.100 -0.004 0.000 0.771 149 G HN 0.391 nan 8.290 nan 0.000 0.545 150 L N -0.191 121.036 121.223 0.007 0.000 2.017 150 L HA -0.007 4.333 4.340 0.000 0.000 0.208 150 L C 2.806 179.712 176.870 0.059 0.000 1.073 150 L CA 1.600 56.459 54.840 0.031 0.000 0.745 150 L CB -0.162 41.910 42.059 0.022 0.000 0.894 150 L HN 0.216 nan 8.230 nan 0.000 0.432 151 M N -0.405 119.201 119.600 0.010 0.000 2.319 151 M HA -0.114 4.366 4.480 0.000 0.000 0.265 151 M C 1.723 178.135 176.300 0.187 0.000 1.068 151 M CA 0.905 56.248 55.300 0.071 0.000 1.118 151 M CB -0.489 31.966 32.600 -0.241 0.000 1.395 151 M HN 0.343 nan 8.290 nan 0.000 0.435 152 N N 0.146 118.898 118.700 0.087 0.000 2.171 152 N HA -0.103 4.637 4.740 0.000 0.000 0.184 152 N C 1.867 177.419 175.510 0.070 0.000 1.021 152 N CA 1.353 54.448 53.050 0.076 0.000 0.854 152 N CB -0.354 38.153 38.487 0.034 0.000 0.994 152 N HN 0.221 nan 8.380 nan 0.000 0.426 153 S N 1.001 116.737 115.700 0.061 0.000 2.359 153 S HA -0.028 4.442 4.470 0.000 0.000 0.224 153 S C 2.037 176.665 174.600 0.046 0.000 1.035 153 S CA 0.805 59.033 58.200 0.047 0.000 1.018 153 S CB -0.240 62.988 63.200 0.047 0.000 0.876 153 S HN 0.224 nan 8.310 nan 0.000 0.448 154 I N 1.031 121.646 120.570 0.075 0.000 2.315 154 I HA -0.144 4.026 4.170 0.000 0.000 0.248 154 I C 2.325 178.401 176.117 -0.068 0.000 1.117 154 I CA 0.882 62.190 61.300 0.013 0.000 1.404 154 I CB -0.329 37.680 38.000 0.016 0.000 1.071 154 I HN 0.315 nan 8.210 nan 0.000 0.419 155 L N 0.556 121.779 121.223 -0.000 0.000 2.012 155 L HA -0.249 4.091 4.340 0.000 0.000 0.210 155 L C 2.898 179.763 176.870 -0.008 0.000 1.073 155 L CA 1.614 56.444 54.840 -0.016 0.000 0.748 155 L CB -0.647 41.467 42.059 0.092 0.000 0.891 155 L HN 0.269 nan 8.230 nan 0.000 0.431 156 A N -0.695 122.129 122.820 0.007 0.000 1.883 156 A HA -0.312 4.008 4.320 0.000 0.000 0.217 156 A C 2.229 179.794 177.584 -0.031 0.000 1.186 156 A CA 2.024 54.052 52.037 -0.015 0.000 0.624 156 A CB -0.700 18.294 19.000 -0.011 0.000 0.822 156 A HN 0.539 nan 8.150 nan 0.000 0.444 157 Q N -0.381 119.405 119.800 -0.024 0.000 2.096 157 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 157 Q C 1.435 177.410 176.000 -0.041 0.000 0.982 157 Q CA 1.913 57.701 55.803 -0.025 0.000 0.850 157 Q CB -0.212 28.521 28.738 -0.008 0.000 0.901 157 Q HN 0.674 nan 8.270 nan 0.000 0.422 158 N N -0.025 118.636 118.700 -0.066 0.000 2.409 158 N HA -0.082 4.658 4.740 0.000 0.000 0.179 158 N C 1.612 177.086 175.510 -0.060 0.000 1.032 158 N CA 1.361 54.362 53.050 -0.081 0.000 0.898 158 N CB 0.100 38.498 38.487 -0.149 0.000 0.971 158 N HN 0.344 nan 8.380 nan 0.000 0.441 159 S N -1.773 113.899 115.700 -0.046 0.000 2.505 159 S HA 0.335 4.805 4.470 0.000 0.000 0.216 159 S C 1.496 176.049 174.600 -0.079 0.000 1.018 159 S CA 0.558 58.734 58.200 -0.039 0.000 0.911 159 S CB 0.629 63.830 63.200 0.002 0.000 0.818 159 S HN 0.329 nan 8.310 nan 0.000 0.497 160 G N 0.830 109.586 108.800 -0.075 0.000 2.217 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 160 G C 0.140 174.974 174.900 -0.109 0.000 0.990 160 G CA 0.192 45.245 45.100 -0.079 0.000 0.627 160 G HN 0.518 nan 8.290 nan 0.000 0.522 161 Q N 0.895 120.603 119.800 -0.153 0.000 2.500 161 Q HA 0.523 4.863 4.340 0.000 0.000 0.215 161 Q C 0.959 176.900 176.000 -0.098 0.000 1.062 161 Q CA 0.663 56.356 55.803 -0.183 0.000 0.996 161 Q CB 0.971 29.545 28.738 -0.274 0.000 1.239 161 Q HN 0.864 nan 8.270 nan 0.000 0.578 162 S N -0.812 114.838 115.700 -0.083 0.000 2.651 162 S HA 0.299 4.769 4.470 0.000 0.000 0.291 162 S C 1.093 175.672 174.600 -0.035 0.000 1.141 162 S CA -0.860 57.310 58.200 -0.049 0.000 1.027 162 S CB 0.815 63.989 63.200 -0.044 0.000 1.043 162 S HN 0.674 nan 8.310 nan 0.000 0.530 163 L N 0.677 121.888 121.223 -0.020 0.000 2.081 163 L HA -0.161 4.179 4.340 0.000 0.000 0.212 163 L C 2.758 179.619 176.870 -0.014 0.000 1.080 163 L CA 2.286 57.121 54.840 -0.009 0.000 0.754 163 L CB -0.492 41.565 42.059 -0.004 0.000 0.893 163 L HN 1.070 nan 8.230 nan 0.000 0.433 164 E N -0.532 119.656 120.200 -0.020 0.000 2.031 164 E HA -0.348 4.002 4.350 0.000 0.000 0.193 164 E C 2.114 178.696 176.600 -0.031 0.000 0.994 164 E CA 1.714 58.100 56.400 -0.023 0.000 0.800 164 E CB -0.085 29.602 29.700 -0.023 0.000 0.752 164 E HN 0.430 nan 8.360 nan 0.000 0.447 165 Q N 0.413 120.190 119.800 -0.038 0.000 2.084 165 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 165 Q C 2.076 178.054 176.000 -0.037 0.000 0.978 165 Q CA 1.564 57.339 55.803 -0.046 0.000 0.844 165 Q CB -0.220 28.478 28.738 -0.067 0.000 0.898 165 Q HN 0.378 nan 8.270 nan 0.000 0.426 166 I N 0.560 121.123 120.570 -0.012 0.000 2.163 166 I HA -0.262 3.908 4.170 0.000 0.000 0.243 166 I C 2.198 178.302 176.117 -0.020 0.000 1.085 166 I CA 1.518 62.831 61.300 0.023 0.000 1.347 166 I CB -1.805 36.222 38.000 0.044 0.000 1.044 166 I HN 0.342 nan 8.210 nan 0.000 0.408 167 A N 1.004 123.811 122.820 -0.022 0.000 1.865 167 A HA -0.301 4.019 4.320 0.000 0.000 0.217 167 A C 2.463 180.015 177.584 -0.053 0.000 1.191 167 A CA 2.438 54.457 52.037 -0.030 0.000 0.623 167 A CB -0.752 18.234 19.000 -0.023 0.000 0.826 167 A HN 0.468 nan 8.150 nan 0.000 0.444 168 K N -0.712 119.651 120.400 -0.061 0.000 2.063 168 K HA -0.230 4.090 4.320 0.000 0.000 0.208 168 K C 1.274 177.795 176.600 -0.132 0.000 1.048 168 K CA 1.967 58.209 56.287 -0.075 0.000 0.928 168 K CB -0.273 32.189 32.500 -0.063 0.000 0.713 168 K HN 0.353 nan 8.250 nan 0.000 0.442 169 D N -0.026 120.246 120.400 -0.213 0.000 2.183 169 D HA -0.089 4.551 4.640 0.000 0.000 0.203 169 D C 1.540 177.613 176.300 -0.378 0.000 0.969 169 D CA 1.717 55.429 54.000 -0.480 0.000 0.842 169 D CB -0.058 40.303 40.800 -0.731 0.000 0.957 169 D HN 0.517 nan 8.370 nan 0.000 0.484 170 T N -2.335 112.119 114.554 -0.167 0.000 3.144 170 T HA 0.029 4.379 4.350 0.000 0.000 0.249 170 T C 1.282 175.969 174.700 -0.023 0.000 1.089 170 T CA 0.055 62.126 62.100 -0.048 0.000 0.989 170 T CB 0.362 69.237 68.868 0.012 0.000 0.992 170 T HN -0.144 nan 8.240 nan 0.000 0.540 171 D N 1.795 122.166 120.400 -0.047 0.000 2.116 171 D HA -0.102 4.538 4.640 0.000 0.000 0.193 171 D C 1.039 177.332 176.300 -0.012 0.000 0.998 171 D CA 1.247 55.227 54.000 -0.032 0.000 0.836 171 D CB 0.255 41.036 40.800 -0.032 0.000 0.951 171 D HN 0.434 nan 8.370 nan 0.000 0.449 172 R N -0.288 120.223 120.500 0.018 0.000 2.888 172 R HA 0.280 4.620 4.340 0.000 0.000 0.266 172 R C -1.072 175.289 176.300 0.102 0.000 1.020 172 R CA -0.926 55.206 56.100 0.054 0.000 0.963 172 R CB 1.060 31.400 30.300 0.067 0.000 1.197 172 R HN -0.005 nan 8.270 nan 0.000 0.481 173 D N 1.679 122.155 120.400 0.125 0.000 2.502 173 D HA -0.080 4.560 4.640 0.000 0.000 0.249 173 D C -0.815 175.558 176.300 0.120 0.000 1.188 173 D CA 0.911 54.960 54.000 0.083 0.000 0.890 173 D CB 0.114 40.958 40.800 0.073 0.000 1.140 173 D HN 0.163 nan 8.370 nan 0.000 0.505 174 F N 4.495 124.344 119.950 -0.167 0.000 2.303 174 F HA 0.225 4.752 4.527 0.000 0.000 0.368 174 F C -0.958 174.702 175.800 -0.233 0.000 1.105 174 F CA -0.963 56.958 58.000 -0.132 0.000 1.153 174 F CB -0.100 38.818 39.000 -0.136 0.000 1.362 174 F HN 0.160 nan 8.300 nan 0.000 0.511 175 Y N 6.639 126.791 120.300 -0.248 0.000 2.316 175 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 175 Y C 0.442 176.074 175.900 -0.448 0.000 1.083 175 Y CA -0.437 57.497 58.100 -0.277 0.000 1.206 175 Y CB 1.101 39.473 38.460 -0.146 0.000 1.195 175 Y HN 0.573 nan 8.280 nan 0.000 0.497 176 M N 0.623 120.086 119.600 -0.229 0.000 2.569 176 M HA 0.681 5.161 4.480 0.000 0.000 0.279 176 M C -0.846 175.384 176.300 -0.117 0.000 1.253 176 M CA -0.987 54.160 55.300 -0.254 0.000 0.867 176 M CB 2.146 34.493 32.600 -0.422 0.000 1.727 176 M HN 0.490 nan 8.290 nan 0.000 0.467 177 S N 1.251 116.898 115.700 -0.089 0.000 2.661 177 S HA 0.702 5.172 4.470 0.000 0.000 0.265 177 S C 1.042 175.614 174.600 -0.046 0.000 1.225 177 S CA -0.123 58.049 58.200 -0.048 0.000 0.986 177 S CB 1.222 64.399 63.200 -0.039 0.000 1.008 177 S HN 0.981 nan 8.310 nan 0.000 0.565 178 A N 0.848 123.645 122.820 -0.037 0.000 1.873 178 A HA -0.057 4.263 4.320 0.000 0.000 0.215 178 A C 2.159 179.732 177.584 -0.018 0.000 1.186 178 A CA 1.712 53.733 52.037 -0.027 0.000 0.616 178 A CB -1.029 17.950 19.000 -0.035 0.000 0.823 178 A HN 0.921 nan 8.150 nan 0.000 0.442 179 K N -0.196 120.188 120.400 -0.027 0.000 2.147 179 K HA -0.175 4.145 4.320 0.000 0.000 0.205 179 K C 1.710 178.314 176.600 0.007 0.000 1.049 179 K CA 1.672 57.952 56.287 -0.011 0.000 0.936 179 K CB -0.114 32.374 32.500 -0.019 0.000 0.722 179 K HN 0.666 nan 8.250 nan 0.000 0.446 180 E N -0.548 119.649 120.200 -0.004 0.000 2.230 180 E HA -0.049 4.301 4.350 0.000 0.000 0.192 180 E C 1.753 178.380 176.600 0.046 0.000 0.987 180 E CA 0.586 56.993 56.400 0.013 0.000 0.841 180 E CB 0.127 29.802 29.700 -0.042 0.000 0.783 180 E HN 0.342 nan 8.360 nan 0.000 0.481 181 A N 1.475 124.302 122.820 0.012 0.000 2.066 181 A HA -0.128 4.192 4.320 0.000 0.000 0.218 181 A C 1.993 179.630 177.584 0.088 0.000 1.157 181 A CA 0.933 52.993 52.037 0.039 0.000 0.670 181 A CB -0.115 18.880 19.000 -0.009 0.000 0.804 181 A HN -0.021 nan 8.150 nan 0.000 0.453 182 K N -0.133 120.305 120.400 0.063 0.000 2.021 182 K HA -0.103 4.217 4.320 0.000 0.000 0.205 182 K C 1.879 178.523 176.600 0.074 0.000 1.047 182 K CA 1.339 57.660 56.287 0.058 0.000 0.943 182 K CB -0.124 32.401 32.500 0.042 0.000 0.725 182 K HN 0.624 nan 8.250 nan 0.000 0.439 183 E N -0.357 119.892 120.200 0.081 0.000 2.058 183 E HA -0.250 4.100 4.350 0.000 0.000 0.194 183 E C 1.881 178.549 176.600 0.114 0.000 0.997 183 E CA 1.480 57.930 56.400 0.082 0.000 0.801 183 E CB -0.291 29.461 29.700 0.087 0.000 0.746 183 E HN 0.329 nan 8.360 nan 0.000 0.450 184 Y N 0.251 120.570 120.300 0.032 0.000 2.403 184 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 184 Y C 1.583 177.500 175.900 0.029 0.000 1.143 184 Y CA 1.497 59.628 58.100 0.052 0.000 1.257 184 Y CB 0.181 38.695 38.460 0.091 0.000 0.984 184 Y HN 0.191 nan 8.280 nan 0.000 0.550 185 G N -0.899 107.978 108.800 0.129 0.000 2.175 185 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 185 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 185 G C 0.921 175.858 174.900 0.063 0.000 0.982 185 G CA 0.372 45.501 45.100 0.049 0.000 0.641 185 G HN 0.409 nan 8.290 nan 0.000 0.527 186 L N 0.309 121.608 121.223 0.126 0.000 2.156 186 L HA 0.287 4.627 4.340 0.000 0.000 0.208 186 L C 1.846 178.710 176.870 -0.010 0.000 1.095 186 L CA 1.505 56.382 54.840 0.062 0.000 0.770 186 L CB -0.290 41.815 42.059 0.077 0.000 0.914 186 L HN 0.648 nan 8.230 nan 0.000 0.439 187 I N -5.544 115.025 120.570 -0.000 0.000 3.067 187 I HA 0.352 4.522 4.170 0.000 0.000 0.312 187 I C -0.112 175.994 176.117 -0.017 0.000 1.073 187 I CA -0.793 60.486 61.300 -0.036 0.000 1.016 187 I CB 1.679 39.671 38.000 -0.013 0.000 1.227 187 I HN -0.208 nan 8.210 nan 0.000 0.456 188 D N 0.714 121.096 120.400 -0.029 0.000 2.380 188 D HA 0.121 4.761 4.640 0.000 0.000 0.212 188 D C 0.072 176.437 176.300 0.108 0.000 1.021 188 D CA 0.909 54.923 54.000 0.024 0.000 0.884 188 D CB 0.862 41.657 40.800 -0.008 0.000 1.001 188 D HN 0.515 nan 8.370 nan 0.000 0.506 189 K N 0.645 121.159 120.400 0.190 0.000 2.569 189 K HA 0.245 4.565 4.320 0.000 0.000 0.259 189 K C -1.795 174.910 176.600 0.175 0.000 0.932 189 K CA -0.433 55.966 56.287 0.186 0.000 0.833 189 K CB 2.340 34.966 32.500 0.210 0.000 1.340 189 K HN -0.323 nan 8.250 nan 0.000 0.429 190 V N 5.444 125.406 119.914 0.079 0.000 2.368 190 V HA 0.229 4.349 4.120 0.000 0.000 0.266 190 V C 0.239 176.338 176.094 0.008 0.000 1.045 190 V CA -0.603 61.723 62.300 0.044 0.000 0.899 190 V CB 0.685 32.511 31.823 0.005 0.000 1.006 190 V HN 0.630 nan 8.190 nan 0.000 0.470 191 L N 7.517 128.740 121.223 0.000 0.000 2.485 191 L HA 0.304 4.644 4.340 0.000 0.000 0.279 191 L C 0.575 177.430 176.870 -0.026 0.000 1.124 191 L CA 0.447 55.258 54.840 -0.050 0.000 0.888 191 L CB -0.220 41.792 42.059 -0.080 0.000 1.217 191 L HN 0.831 nan 8.230 nan 0.000 0.464 192 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 192 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481