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 2zl2_1_N 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 0.000 176.275 176.300 -0.041 0.000 2.045 20 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 20 D CB 0.000 40.812 40.800 0.020 0.000 0.688 21 I N 3.790 124.285 120.570 -0.125 0.000 2.143 21 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 21 I C 1.225 177.227 176.117 -0.192 0.000 1.068 21 I CA 2.020 63.190 61.300 -0.217 0.000 1.326 21 I CB -0.226 37.543 38.000 -0.384 0.000 1.028 21 I HN 0.489 nan 8.210 nan 0.000 0.412 22 Y N 0.010 120.301 120.300 -0.015 0.000 2.220 22 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 22 Y C 2.808 178.704 175.900 -0.007 0.000 1.129 22 Y CA 1.397 59.490 58.100 -0.012 0.000 1.161 22 Y CB -1.164 37.290 38.460 -0.010 0.000 0.997 22 Y HN 0.118 nan 8.280 nan 0.000 0.522 23 S N -0.052 115.729 115.700 0.135 0.000 2.356 23 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 23 S C 2.096 176.731 174.600 0.058 0.000 1.032 23 S CA 1.568 59.808 58.200 0.067 0.000 1.005 23 S CB -0.316 62.903 63.200 0.031 0.000 0.867 23 S HN 0.307 nan 8.310 nan 0.000 0.449 24 R N 1.846 122.369 120.500 0.037 0.000 2.094 24 R HA 0.004 4.344 4.340 -0.000 0.000 0.239 24 R C 1.988 178.314 176.300 0.044 0.000 1.137 24 R CA 1.592 57.709 56.100 0.029 0.000 0.943 24 R CB -1.076 29.223 30.300 -0.002 0.000 0.850 24 R HN 0.415 nan 8.270 nan 0.000 0.433 25 L N 0.298 121.547 121.223 0.043 0.000 2.191 25 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 25 L C 2.262 179.188 176.870 0.093 0.000 1.103 25 L CA 0.723 55.595 54.840 0.053 0.000 0.769 25 L CB -0.555 41.530 42.059 0.043 0.000 0.908 25 L HN 0.263 nan 8.230 nan 0.000 0.438 26 L N 0.159 121.449 121.223 0.110 0.000 2.083 26 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 26 L C 2.423 179.392 176.870 0.166 0.000 1.083 26 L CA 1.768 56.693 54.840 0.142 0.000 0.752 26 L CB -0.463 41.667 42.059 0.119 0.000 0.899 26 L HN 0.077 nan 8.230 nan 0.000 0.433 27 K N -0.574 119.908 120.400 0.137 0.000 2.280 27 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 27 K C 0.592 177.252 176.600 0.099 0.000 1.047 27 K CA 1.134 57.501 56.287 0.134 0.000 0.942 27 K CB -0.139 32.421 32.500 0.099 0.000 0.739 27 K HN 0.407 nan 8.250 nan 0.000 0.457 28 D N 0.471 120.925 120.400 0.090 0.000 2.342 28 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 28 D C -0.359 175.996 176.300 0.092 0.000 1.101 28 D CA 0.058 54.103 54.000 0.076 0.000 0.837 28 D CB 0.320 41.157 40.800 0.062 0.000 0.938 28 D HN 0.059 nan 8.370 nan 0.000 0.508 29 R N -0.042 120.525 120.500 0.111 0.000 3.423 29 R HA -0.160 4.180 4.340 -0.000 0.000 0.271 29 R C -0.458 175.930 176.300 0.147 0.000 1.093 29 R CA 0.389 56.560 56.100 0.118 0.000 0.730 29 R CB -2.237 28.113 30.300 0.083 0.000 1.190 29 R HN 0.273 nan 8.270 nan 0.000 0.437 30 I N 0.827 121.495 120.570 0.163 0.000 2.362 30 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 30 I C 0.211 176.448 176.117 0.199 0.000 0.994 30 I CA -0.973 60.456 61.300 0.215 0.000 1.158 30 I CB 2.003 40.105 38.000 0.171 0.000 1.315 30 I HN -0.193 nan 8.210 nan 0.000 0.451 31 V N 7.497 127.550 119.914 0.232 0.000 2.495 31 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 31 V C -0.131 176.087 176.094 0.208 0.000 1.031 31 V CA -0.604 61.803 62.300 0.179 0.000 0.871 31 V CB 2.087 33.995 31.823 0.143 0.000 0.988 31 V HN 0.479 nan 8.190 nan 0.000 0.432 32 L N 5.362 126.665 121.223 0.134 0.000 2.287 32 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 32 L C -0.826 176.077 176.870 0.055 0.000 1.022 32 L CA -0.618 54.294 54.840 0.120 0.000 0.814 32 L CB 1.648 43.759 42.059 0.086 0.000 1.217 32 L HN 0.460 nan 8.230 nan 0.000 0.420 33 L N 3.859 125.134 121.223 0.086 0.000 2.301 33 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 33 L C -0.408 176.493 176.870 0.050 0.000 1.022 33 L CA 0.360 55.231 54.840 0.052 0.000 0.854 33 L CB 1.331 43.429 42.059 0.066 0.000 1.226 33 L HN 0.487 nan 8.230 nan 0.000 0.429 34 S N 3.352 119.062 115.700 0.018 0.000 2.526 34 S HA 0.917 5.387 4.470 -0.000 0.000 0.293 34 S C 0.024 174.631 174.600 0.013 0.000 1.092 34 S CA 0.290 58.505 58.200 0.024 0.000 0.980 34 S CB 1.060 64.273 63.200 0.020 0.000 1.048 34 S HN 1.617 nan 8.310 nan 0.000 0.483 35 G N 3.138 111.952 108.800 0.022 0.000 2.750 35 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.228 35 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.228 35 G C -0.694 174.217 174.900 0.018 0.000 1.367 35 G CA -0.187 44.924 45.100 0.018 0.000 0.871 35 G HN 0.857 nan 8.290 nan 0.000 0.560 36 E N -0.768 119.441 120.200 0.016 0.000 2.481 36 E HA 0.313 4.663 4.350 -0.000 0.000 0.263 36 E C 0.614 177.223 176.600 0.016 0.000 0.992 36 E CA 0.526 56.936 56.400 0.017 0.000 0.938 36 E CB 0.337 30.047 29.700 0.015 0.000 0.933 36 E HN 0.475 nan 8.360 nan 0.000 0.453 37 I N 4.157 124.739 120.570 0.020 0.000 2.321 37 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 37 I C -0.248 175.879 176.117 0.018 0.000 0.998 37 I CA -0.465 60.849 61.300 0.022 0.000 1.227 37 I CB 0.630 38.650 38.000 0.033 0.000 1.368 37 I HN 0.575 nan 8.210 nan 0.000 0.466 38 N N 2.713 121.421 118.700 0.014 0.000 2.853 38 N HA 0.299 5.039 4.740 -0.000 0.000 0.258 38 N C -0.038 175.478 175.510 0.010 0.000 1.444 38 N CA -0.783 52.273 53.050 0.010 0.000 0.837 38 N CB 0.560 39.051 38.487 0.006 0.000 1.489 38 N HN 0.180 nan 8.380 nan 0.000 0.529 39 D N -0.302 120.102 120.400 0.007 0.000 2.133 39 D HA -0.228 4.412 4.640 -0.000 0.000 0.192 39 D C 1.537 177.840 176.300 0.006 0.000 1.001 39 D CA 1.842 55.845 54.000 0.006 0.000 0.844 39 D CB -0.346 40.456 40.800 0.003 0.000 0.944 39 D HN 0.524 nan 8.370 nan 0.000 0.447 40 S N -0.365 115.336 115.700 0.003 0.000 2.353 40 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 40 S C 2.162 176.761 174.600 -0.002 0.000 1.035 40 S CA 1.459 59.659 58.200 -0.001 0.000 1.025 40 S CB -0.386 62.812 63.200 -0.004 0.000 0.902 40 S HN 0.087 nan 8.310 nan 0.000 0.440 41 V N 2.258 122.171 119.914 -0.001 0.000 2.407 41 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 41 V C 2.914 179.012 176.094 0.008 0.000 1.055 41 V CA 1.694 63.992 62.300 -0.003 0.000 1.049 41 V CB -1.429 30.393 31.823 -0.002 0.000 0.662 41 V HN 0.636 nan 8.190 nan 0.000 0.455 42 A N -0.582 122.248 122.820 0.017 0.000 1.902 42 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 42 A C 2.553 180.153 177.584 0.027 0.000 1.181 42 A CA 2.174 54.228 52.037 0.029 0.000 0.623 42 A CB -0.865 18.154 19.000 0.032 0.000 0.818 42 A HN 0.480 nan 8.150 nan 0.000 0.443 43 S N -0.683 115.028 115.700 0.018 0.000 2.419 43 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 43 S C 2.262 176.872 174.600 0.017 0.000 1.019 43 S CA 1.915 60.125 58.200 0.017 0.000 0.982 43 S CB -0.419 62.787 63.200 0.009 0.000 0.789 43 S HN 0.664 nan 8.310 nan 0.000 0.490 44 S N 0.490 116.195 115.700 0.009 0.000 2.357 44 S HA 0.015 4.485 4.470 -0.000 0.000 0.221 44 S C 1.822 176.432 174.600 0.017 0.000 1.031 44 S CA 1.016 59.216 58.200 0.000 0.000 0.982 44 S CB -0.372 62.815 63.200 -0.020 0.000 0.853 44 S HN 0.516 nan 8.310 nan 0.000 0.458 45 I N 1.863 122.450 120.570 0.028 0.000 2.252 45 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 45 I C 2.459 178.617 176.117 0.069 0.000 1.102 45 I CA 0.901 62.231 61.300 0.049 0.000 1.385 45 I CB -1.683 36.350 38.000 0.055 0.000 1.064 45 I HN 0.196 nan 8.210 nan 0.000 0.414 46 V N 1.682 121.635 119.914 0.065 0.000 2.255 46 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 46 V C 2.908 179.058 176.094 0.093 0.000 1.051 46 V CA 2.033 64.381 62.300 0.080 0.000 1.018 46 V CB -1.250 30.611 31.823 0.063 0.000 0.641 46 V HN 0.466 nan 8.190 nan 0.000 0.445 47 A N -0.867 121.997 122.820 0.074 0.000 1.908 47 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 47 A C 2.172 179.825 177.584 0.116 0.000 1.181 47 A CA 2.092 54.177 52.037 0.081 0.000 0.627 47 A CB -0.534 18.490 19.000 0.039 0.000 0.818 47 A HN 0.655 nan 8.150 nan 0.000 0.445 48 Q N -0.637 119.222 119.800 0.098 0.000 2.224 48 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 48 Q C 1.987 178.108 176.000 0.202 0.000 0.970 48 Q CA 1.164 57.052 55.803 0.141 0.000 0.865 48 Q CB -0.249 28.546 28.738 0.095 0.000 0.922 48 Q HN 0.699 nan 8.270 nan 0.000 0.445 49 L N -0.102 121.211 121.223 0.150 0.000 2.095 49 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 49 L C 2.210 179.156 176.870 0.126 0.000 1.080 49 L CA 0.625 55.544 54.840 0.131 0.000 0.759 49 L CB -0.312 41.815 42.059 0.113 0.000 0.914 49 L HN 0.239 nan 8.230 nan 0.000 0.439 50 L N -0.930 120.380 121.223 0.145 0.000 2.017 50 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 50 L C 2.620 179.565 176.870 0.126 0.000 1.073 50 L CA 1.410 56.326 54.840 0.126 0.000 0.745 50 L CB -0.581 41.564 42.059 0.143 0.000 0.894 50 L HN 0.184 nan 8.230 nan 0.000 0.432 51 F N 1.135 121.105 119.950 0.032 0.000 2.025 51 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 51 F C 2.245 178.057 175.800 0.021 0.000 1.132 51 F CA 1.710 59.725 58.000 0.026 0.000 1.191 51 F CB -0.509 38.508 39.000 0.029 0.000 0.963 51 F HN -0.139 nan 8.300 nan 0.000 0.481 52 L N 0.086 121.284 121.223 -0.043 0.000 2.351 52 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 52 L C 2.415 179.190 176.870 -0.159 0.000 1.127 52 L CA 1.730 56.479 54.840 -0.152 0.000 0.786 52 L CB -0.763 41.328 42.059 0.054 0.000 0.914 52 L HN 0.423 nan 8.230 nan 0.000 0.443 53 E N 0.069 120.202 120.200 -0.111 0.000 2.102 53 E HA -0.115 4.234 4.350 -0.000 0.000 0.190 53 E C 2.300 178.819 176.600 -0.135 0.000 0.971 53 E CA 0.775 57.114 56.400 -0.102 0.000 0.821 53 E CB 0.091 29.745 29.700 -0.077 0.000 0.777 53 E HN 0.404 nan 8.360 nan 0.000 0.460 54 A N 1.248 123.977 122.820 -0.152 0.000 1.877 54 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 54 A C 2.017 179.479 177.584 -0.204 0.000 1.186 54 A CA 1.850 53.800 52.037 -0.144 0.000 0.620 54 A CB -0.698 18.237 19.000 -0.108 0.000 0.822 54 A HN 0.287 nan 8.150 nan 0.000 0.443 55 E N -0.346 119.634 120.200 -0.368 0.000 2.114 55 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 55 E C -0.181 176.297 176.600 -0.202 0.000 1.008 55 E CA 1.656 57.829 56.400 -0.378 0.000 0.810 55 E CB 0.052 29.375 29.700 -0.628 0.000 0.739 55 E HN 0.528 nan 8.360 nan 0.000 0.456 56 D N -2.744 117.556 120.400 -0.166 0.000 2.251 56 D HA 0.041 4.681 4.640 -0.000 0.000 0.210 56 D C -2.496 173.753 176.300 -0.085 0.000 1.304 56 D CA -1.041 52.898 54.000 -0.101 0.000 0.912 56 D CB 1.134 41.887 40.800 -0.078 0.000 1.553 56 D HN -0.121 nan 8.370 nan 0.000 0.526 57 P HA 0.038 nan 4.420 nan 0.000 0.242 57 P C 0.198 177.467 177.300 -0.051 0.000 1.197 57 P CA 0.586 63.644 63.100 -0.069 0.000 0.765 57 P CB 0.431 32.087 31.700 -0.073 0.000 0.936 58 E N -0.844 119.331 120.200 -0.041 0.000 2.601 58 E HA 0.157 4.507 4.350 -0.000 0.000 0.219 58 E C 0.200 176.789 176.600 -0.018 0.000 0.964 58 E CA -0.191 56.192 56.400 -0.028 0.000 1.050 58 E CB 0.517 30.202 29.700 -0.026 0.000 1.068 58 E HN 0.242 nan 8.360 nan 0.000 0.496 59 K N 1.598 121.988 120.400 -0.018 0.000 2.138 59 K HA 0.197 4.517 4.320 -0.000 0.000 0.263 59 K C -0.673 175.931 176.600 0.006 0.000 0.965 59 K CA -0.803 55.482 56.287 -0.004 0.000 0.868 59 K CB 1.243 33.740 32.500 -0.004 0.000 1.083 59 K HN -0.102 nan 8.250 nan 0.000 0.443 60 D N 1.744 122.156 120.400 0.019 0.000 2.419 60 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 60 D C -0.040 176.285 176.300 0.041 0.000 1.165 60 D CA 0.537 54.556 54.000 0.031 0.000 0.882 60 D CB 0.547 41.374 40.800 0.045 0.000 1.201 60 D HN 0.270 nan 8.370 nan 0.000 0.443 61 I N 0.135 120.733 120.570 0.047 0.000 2.569 61 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 61 I C 0.578 176.736 176.117 0.069 0.000 1.028 61 I CA -0.837 60.502 61.300 0.064 0.000 1.082 61 I CB 2.289 40.326 38.000 0.062 0.000 1.264 61 I HN 0.251 nan 8.210 nan 0.000 0.429 62 G N 5.679 114.537 108.800 0.097 0.000 2.468 62 G HA2 0.543 4.503 3.960 -0.000 0.000 0.315 62 G HA3 0.543 4.503 3.960 -0.000 0.000 0.315 62 G C -1.340 173.612 174.900 0.086 0.000 1.203 62 G CA -0.339 44.798 45.100 0.061 0.000 0.962 62 G HN 0.359 nan 8.290 nan 0.000 0.476 63 L N 3.578 124.801 121.223 0.000 0.000 2.264 63 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 63 L C -1.103 175.760 176.870 -0.011 0.000 1.039 63 L CA -1.306 53.568 54.840 0.057 0.000 0.829 63 L CB -0.068 42.019 42.059 0.047 0.000 1.211 63 L HN 0.460 nan 8.230 nan 0.000 0.427 64 Y N 5.680 126.024 120.300 0.074 0.000 2.336 64 Y HA 0.447 4.997 4.550 -0.000 0.000 0.335 64 Y C 0.209 176.145 175.900 0.059 0.000 1.046 64 Y CA -0.121 58.023 58.100 0.072 0.000 1.198 64 Y CB 0.761 39.265 38.460 0.074 0.000 1.182 64 Y HN 0.411 nan 8.280 nan 0.000 0.502 65 I N 4.062 124.722 120.570 0.149 0.000 2.382 65 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 65 I C -0.517 175.658 176.117 0.097 0.000 1.002 65 I CA -0.619 60.743 61.300 0.103 0.000 1.135 65 I CB 1.249 39.284 38.000 0.059 0.000 1.288 65 I HN 0.537 nan 8.210 nan 0.000 0.448 66 N N 4.774 123.527 118.700 0.088 0.000 2.664 66 N HA 0.349 5.089 4.740 -0.000 0.000 0.257 66 N C -1.520 174.022 175.510 0.053 0.000 1.108 66 N CA -0.109 52.984 53.050 0.072 0.000 0.822 66 N CB 1.381 39.915 38.487 0.079 0.000 1.199 66 N HN 0.559 nan 8.380 nan 0.000 0.529 67 S N 2.641 118.367 115.700 0.042 0.000 2.564 67 S HA 0.643 5.113 4.470 -0.000 0.000 0.274 67 S C -2.452 172.160 174.600 0.020 0.000 1.124 67 S CA -1.225 56.995 58.200 0.032 0.000 0.869 67 S CB 1.777 64.997 63.200 0.034 0.000 1.105 67 S HN 0.354 nan 8.310 nan 0.000 0.472 68 P HA 0.327 nan 4.420 nan 0.000 0.261 68 P C 0.800 178.094 177.300 -0.009 0.000 1.268 68 P CA 0.732 63.835 63.100 0.005 0.000 0.833 68 P CB 0.127 31.839 31.700 0.020 0.000 1.231 69 G N -1.117 107.687 108.800 0.006 0.000 2.384 69 G HA2 0.302 4.262 3.960 -0.000 0.000 0.204 69 G HA3 0.302 4.262 3.960 -0.000 0.000 0.204 69 G C -0.286 174.630 174.900 0.026 0.000 1.237 69 G CA -0.289 44.819 45.100 0.014 0.000 1.060 69 G HN 0.567 nan 8.290 nan 0.000 0.514 70 G N -2.639 106.180 108.800 0.032 0.000 2.513 70 G HA2 0.533 4.493 3.960 -0.000 0.000 0.182 70 G HA3 0.533 4.493 3.960 -0.000 0.000 0.182 70 G C -0.773 174.138 174.900 0.018 0.000 1.190 70 G CA 0.639 45.755 45.100 0.026 0.000 0.987 70 G HN 1.818 nan 8.290 nan 0.000 0.479 71 V N 2.418 122.338 119.914 0.010 0.000 2.470 71 V HA 0.199 4.319 4.120 -0.000 0.000 0.276 71 V C 1.946 178.034 176.094 -0.010 0.000 1.040 71 V CA 0.162 62.461 62.300 -0.001 0.000 1.008 71 V CB 0.550 32.373 31.823 0.000 0.000 0.990 71 V HN 0.598 nan 8.190 nan 0.000 0.477 72 I N 3.994 124.545 120.570 -0.032 0.000 2.118 72 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 72 I C 2.691 178.784 176.117 -0.040 0.000 1.070 72 I CA 2.183 63.444 61.300 -0.064 0.000 1.327 72 I CB -0.594 37.349 38.000 -0.095 0.000 1.034 72 I HN 0.897 nan 8.210 nan 0.000 0.405 73 T N -1.891 112.648 114.554 -0.025 0.000 2.759 73 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 73 T C 1.921 176.628 174.700 0.012 0.000 1.042 73 T CA 1.682 63.778 62.100 -0.007 0.000 1.140 73 T CB -0.614 68.248 68.868 -0.010 0.000 0.864 73 T HN 0.279 nan 8.240 nan 0.000 0.455 74 S N 1.599 117.305 115.700 0.011 0.000 2.368 74 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 74 S C 2.464 177.092 174.600 0.048 0.000 1.030 74 S CA 0.986 59.201 58.200 0.024 0.000 0.999 74 S CB -1.125 62.087 63.200 0.019 0.000 0.844 74 S HN 0.766 nan 8.310 nan 0.000 0.459 75 G N 1.777 110.606 108.800 0.047 0.000 2.418 75 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 75 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 75 G C 1.292 176.290 174.900 0.164 0.000 1.158 75 G CA 0.502 45.656 45.100 0.090 0.000 0.771 75 G HN 0.444 nan 8.290 nan 0.000 0.545 76 L N 1.671 122.976 121.223 0.136 0.000 2.217 76 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 76 L C 3.249 180.225 176.870 0.176 0.000 1.107 76 L CA 1.161 56.149 54.840 0.246 0.000 0.783 76 L CB -0.346 41.816 42.059 0.172 0.000 0.919 76 L HN 0.423 nan 8.230 nan 0.000 0.442 77 S N 0.269 116.026 115.700 0.094 0.000 2.382 77 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 77 S C 1.887 176.529 174.600 0.069 0.000 1.027 77 S CA 0.921 59.148 58.200 0.045 0.000 0.991 77 S CB -0.555 62.660 63.200 0.025 0.000 0.823 77 S HN 0.369 nan 8.310 nan 0.000 0.469 78 I N 0.544 121.184 120.570 0.118 0.000 2.202 78 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 78 I C 2.542 178.771 176.117 0.186 0.000 1.091 78 I CA 1.808 63.189 61.300 0.134 0.000 1.368 78 I CB -0.570 37.511 38.000 0.134 0.000 1.058 78 I HN 0.365 nan 8.210 nan 0.000 0.410 79 Y N 2.063 122.424 120.300 0.103 0.000 2.081 79 Y HA -0.377 4.173 4.550 -0.000 0.000 0.280 79 Y C 2.285 178.235 175.900 0.084 0.000 1.163 79 Y CA 1.835 59.999 58.100 0.107 0.000 1.135 79 Y CB -0.117 38.469 38.460 0.211 0.000 0.970 79 Y HN 0.179 nan 8.280 nan 0.000 0.498 80 D N -0.326 119.936 120.400 -0.230 0.000 2.117 80 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 80 D C 2.161 178.407 176.300 -0.089 0.000 0.987 80 D CA 1.926 55.718 54.000 -0.347 0.000 0.829 80 D CB -0.520 40.118 40.800 -0.271 0.000 0.961 80 D HN 0.408 nan 8.370 nan 0.000 0.460 81 T N 0.857 115.417 114.554 0.010 0.000 2.720 81 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 81 T C 2.126 176.919 174.700 0.155 0.000 1.037 81 T CA 1.013 63.195 62.100 0.136 0.000 1.144 81 T CB -0.192 68.748 68.868 0.121 0.000 0.864 81 T HN 0.143 nan 8.240 nan 0.000 0.444 82 M N 1.181 120.845 119.600 0.107 0.000 2.106 82 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 82 M C 1.981 178.326 176.300 0.075 0.000 1.068 82 M CA 1.390 56.748 55.300 0.097 0.000 1.100 82 M CB -0.316 32.355 32.600 0.119 0.000 1.351 82 M HN 0.126 nan 8.290 nan 0.000 0.404 83 N N -0.653 118.077 118.700 0.050 0.000 2.395 83 N HA -0.038 4.702 4.740 -0.000 0.000 0.175 83 N C 1.400 176.964 175.510 0.091 0.000 1.029 83 N CA 0.702 53.773 53.050 0.034 0.000 0.897 83 N CB -0.294 38.169 38.487 -0.040 0.000 0.991 83 N HN 0.215 nan 8.380 nan 0.000 0.441 84 F N 2.979 122.891 119.950 -0.062 0.000 2.075 84 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 84 F C 1.148 176.933 175.800 -0.025 0.000 1.113 84 F CA 0.438 58.411 58.000 -0.046 0.000 1.218 84 F CB -0.648 38.327 39.000 -0.041 0.000 0.984 84 F HN -0.122 nan 8.300 nan 0.000 0.472 85 I N -0.576 119.957 120.570 -0.062 0.000 3.060 85 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 85 I C 1.425 177.472 176.117 -0.117 0.000 1.190 85 I CA -0.487 60.714 61.300 -0.165 0.000 1.363 85 I CB 0.502 38.471 38.000 -0.052 0.000 1.396 85 I HN 0.104 nan 8.210 nan 0.000 0.607 86 R N 1.478 121.905 120.500 -0.123 0.000 2.075 86 R HA 0.155 4.495 4.340 -0.000 0.000 0.226 86 R C -1.541 174.730 176.300 -0.048 0.000 1.114 86 R CA 0.285 56.334 56.100 -0.084 0.000 0.972 86 R CB -1.703 28.544 30.300 -0.088 0.000 0.869 86 R HN 0.555 nan 8.270 nan 0.000 0.437 87 P HA -0.009 nan 4.420 nan 0.000 0.268 87 P C -0.957 176.339 177.300 -0.006 0.000 1.205 87 P CA 0.304 63.392 63.100 -0.020 0.000 0.771 87 P CB 0.404 32.094 31.700 -0.016 0.000 0.858 88 D N 0.922 121.322 120.400 -0.000 0.000 2.382 88 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 88 D C -0.337 175.971 176.300 0.014 0.000 1.120 88 D CA 0.235 54.238 54.000 0.004 0.000 0.890 88 D CB 0.515 41.318 40.800 0.004 0.000 1.201 88 D HN -0.066 nan 8.370 nan 0.000 0.433 89 V N 2.115 122.036 119.914 0.012 0.000 2.350 89 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 89 V C 0.275 176.366 176.094 -0.005 0.000 1.014 89 V CA -0.592 61.720 62.300 0.019 0.000 0.831 89 V CB 1.503 33.345 31.823 0.032 0.000 1.000 89 V HN 0.494 nan 8.190 nan 0.000 0.433 90 S N 4.304 120.006 115.700 0.004 0.000 2.562 90 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 90 S C 0.172 174.745 174.600 -0.044 0.000 1.281 90 S CA -0.331 57.859 58.200 -0.017 0.000 1.045 90 S CB 0.956 64.221 63.200 0.108 0.000 0.962 90 S HN 0.918 nan 8.310 nan 0.000 0.503 91 T N 2.256 116.754 114.554 -0.093 0.000 2.829 91 T HA 0.726 5.076 4.350 -0.000 0.000 0.280 91 T C -0.795 173.865 174.700 -0.067 0.000 0.999 91 T CA -0.730 61.316 62.100 -0.091 0.000 0.983 91 T CB 0.800 69.616 68.868 -0.086 0.000 0.968 91 T HN 0.362 nan 8.240 nan 0.000 0.446 92 I N 2.075 122.573 120.570 -0.119 0.000 2.478 92 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 92 I C -0.043 176.076 176.117 0.003 0.000 1.042 92 I CA -0.792 60.468 61.300 -0.068 0.000 1.067 92 I CB 1.596 39.394 38.000 -0.338 0.000 1.233 92 I HN 0.922 nan 8.210 nan 0.000 0.431 93 C N 7.409 126.741 119.300 0.052 0.000 2.347 93 C HA 0.616 5.076 4.460 -0.000 0.000 0.353 93 C C 1.560 176.611 174.990 0.102 0.000 1.273 93 C CA -0.310 58.749 59.018 0.068 0.000 1.861 93 C CB -0.877 26.888 27.740 0.042 0.000 2.420 93 C HN 0.862 nan 8.230 nan 0.000 0.542 94 I N 3.730 124.373 120.570 0.123 0.000 3.366 94 I HA 0.393 4.563 4.170 -0.000 0.000 0.267 94 I C 1.686 177.862 176.117 0.099 0.000 1.149 94 I CA 0.929 62.307 61.300 0.129 0.000 1.436 94 I CB -0.757 37.342 38.000 0.166 0.000 1.379 94 I HN 0.623 nan 8.210 nan 0.000 0.460 95 G N 1.526 110.378 108.800 0.087 0.000 2.610 95 G HA2 0.257 4.217 3.960 -0.000 0.000 0.215 95 G HA3 0.257 4.217 3.960 -0.000 0.000 0.215 95 G C 0.393 175.331 174.900 0.063 0.000 1.243 95 G CA 0.729 45.871 45.100 0.070 0.000 0.847 95 G HN 0.634 nan 8.290 nan 0.000 0.560 96 Q N -2.204 117.630 119.800 0.056 0.000 2.522 96 Q HA 0.662 5.002 4.340 -0.000 0.000 0.285 96 Q C -1.809 174.210 176.000 0.031 0.000 0.982 96 Q CA -1.030 54.800 55.803 0.045 0.000 0.805 96 Q CB 1.945 30.713 28.738 0.050 0.000 1.457 96 Q HN 0.427 nan 8.270 nan 0.000 0.394 97 A N 0.883 123.709 122.820 0.010 0.000 2.646 97 A HA 0.789 5.109 4.320 -0.000 0.000 0.312 97 A C -0.903 176.656 177.584 -0.042 0.000 1.245 97 A CA -0.094 51.941 52.037 -0.003 0.000 0.755 97 A CB 0.675 19.674 19.000 -0.002 0.000 1.132 97 A HN 0.833 nan 8.150 nan 0.000 0.458 98 A N 1.818 124.603 122.820 -0.058 0.000 2.317 98 A HA 0.839 5.159 4.320 -0.000 0.000 0.327 98 A C 0.930 178.415 177.584 -0.165 0.000 1.178 98 A CA 0.400 52.350 52.037 -0.146 0.000 0.817 98 A CB 0.200 19.113 19.000 -0.144 0.000 1.189 98 A HN 1.924 nan 8.150 nan 0.000 0.489 99 S N 0.544 116.077 115.700 -0.278 0.000 4.054 99 S HA -0.350 4.120 4.470 -0.000 0.000 0.618 99 S C 1.475 176.068 174.600 -0.011 0.000 2.026 99 S CA 1.689 59.750 58.200 -0.232 0.000 4.205 99 S CB -1.289 61.743 63.200 -0.280 0.000 0.233 99 S HN 1.663 nan 8.310 nan 0.000 0.612 100 M N 2.859 122.476 119.600 0.028 0.000 2.255 100 M HA -0.047 4.433 4.480 -0.000 0.000 0.259 100 M C 1.864 178.233 176.300 0.115 0.000 1.071 100 M CA 2.579 57.919 55.300 0.066 0.000 1.074 100 M CB -1.337 31.281 32.600 0.030 0.000 1.384 100 M HN 0.642 nan 8.290 nan 0.000 0.415 101 G N -1.243 107.589 108.800 0.053 0.000 2.402 101 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.216 101 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.216 101 G C 1.512 176.437 174.900 0.041 0.000 1.162 101 G CA 0.782 45.910 45.100 0.046 0.000 0.777 101 G HN 0.662 nan 8.290 nan 0.000 0.539 102 A N 0.015 122.848 122.820 0.022 0.000 2.015 102 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 102 A C 2.065 179.670 177.584 0.034 0.000 1.163 102 A CA 1.190 53.230 52.037 0.005 0.000 0.646 102 A CB -0.422 18.559 19.000 -0.031 0.000 0.806 102 A HN 0.357 nan 8.150 nan 0.000 0.448 103 F N 0.623 120.532 119.950 -0.068 0.000 2.084 103 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 103 F C 1.889 177.620 175.800 -0.114 0.000 1.111 103 F CA 1.664 59.608 58.000 -0.093 0.000 1.224 103 F CB -0.263 38.682 39.000 -0.093 0.000 0.991 103 F HN 0.136 nan 8.300 nan 0.000 0.471 104 L N -0.382 120.853 121.223 0.019 0.000 2.083 104 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 104 L C 2.432 179.234 176.870 -0.112 0.000 1.083 104 L CA 0.933 55.742 54.840 -0.052 0.000 0.752 104 L CB -0.944 41.160 42.059 0.075 0.000 0.899 104 L HN 0.279 nan 8.230 nan 0.000 0.433 105 L N 0.420 121.597 121.223 -0.077 0.000 2.013 105 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 105 L C 2.739 179.527 176.870 -0.137 0.000 1.073 105 L CA 2.364 57.154 54.840 -0.082 0.000 0.753 105 L CB -0.652 41.376 42.059 -0.052 0.000 0.890 105 L HN 0.379 nan 8.230 nan 0.000 0.432 106 S N -2.558 113.032 115.700 -0.182 0.000 2.555 106 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 106 S C 1.721 176.161 174.600 -0.267 0.000 0.978 106 S CA 0.747 58.822 58.200 -0.208 0.000 0.934 106 S CB -1.402 61.675 63.200 -0.206 0.000 0.766 106 S HN 0.559 nan 8.310 nan 0.000 0.533 107 C N 1.733 120.849 119.300 -0.307 0.000 2.697 107 C HA 0.444 4.904 4.460 -0.000 0.000 0.267 107 C C 1.832 176.765 174.990 -0.095 0.000 1.278 107 C CA -0.791 58.074 59.018 -0.255 0.000 1.708 107 C CB -1.676 25.868 27.740 -0.326 0.000 1.860 107 C HN 0.724 nan 8.230 nan 0.000 0.589 108 G N 0.557 109.292 108.800 -0.109 0.000 2.716 108 G HA2 0.432 4.392 3.960 -0.000 0.000 0.251 108 G HA3 0.432 4.392 3.960 -0.000 0.000 0.251 108 G C 0.198 175.047 174.900 -0.085 0.000 1.224 108 G CA 0.213 45.262 45.100 -0.085 0.000 0.891 108 G HN 0.618 nan 8.290 nan 0.000 0.561 109 A N 0.240 123.017 122.820 -0.071 0.000 2.540 109 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 109 A C 0.780 178.303 177.584 -0.101 0.000 1.061 109 A CA -0.021 51.979 52.037 -0.062 0.000 0.758 109 A CB -0.070 18.904 19.000 -0.042 0.000 0.991 109 A HN 0.869 nan 8.150 nan 0.000 0.502 110 K N 2.133 122.485 120.400 -0.080 0.000 2.489 110 K HA 0.420 4.740 4.320 -0.000 0.000 0.278 110 K C 1.012 177.551 176.600 -0.102 0.000 1.000 110 K CA 0.449 56.681 56.287 -0.092 0.000 1.012 110 K CB -0.137 32.327 32.500 -0.060 0.000 0.903 110 K HN 1.934 nan 8.250 nan 0.000 0.485 111 G N 2.213 110.931 108.800 -0.137 0.000 2.241 111 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 111 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 111 G C 0.225 174.984 174.900 -0.234 0.000 0.998 111 G CA 0.341 45.367 45.100 -0.122 0.000 0.621 111 G HN 0.588 nan 8.290 nan 0.000 0.519 112 K N 0.288 120.469 120.400 -0.365 0.000 2.758 112 K HA 0.290 4.610 4.320 -0.000 0.000 0.208 112 K C 0.359 176.314 176.600 -1.075 0.000 1.091 112 K CA -0.398 55.477 56.287 -0.685 0.000 1.059 112 K CB 0.724 33.118 32.500 -0.177 0.000 0.801 112 K HN 0.224 nan 8.250 nan 0.000 0.470 113 R N 1.038 120.979 120.500 -0.932 0.000 2.215 113 R HA 0.351 4.691 4.340 -0.000 0.000 0.337 113 R C -0.780 175.109 176.300 -0.685 0.000 1.010 113 R CA -0.275 55.450 56.100 -0.625 0.000 0.871 113 R CB 0.403 30.512 30.300 -0.319 0.000 1.134 113 R HN -0.025 nan 8.270 nan 0.000 0.477 114 F N -0.129 119.784 119.950 -0.061 0.000 2.613 114 F HA 0.651 5.178 4.527 -0.000 0.000 0.342 114 F C 0.621 176.394 175.800 -0.045 0.000 1.066 114 F CA -1.096 56.873 58.000 -0.051 0.000 1.002 114 F CB 1.911 40.877 39.000 -0.057 0.000 1.319 114 F HN 0.270 nan 8.300 nan 0.000 0.495 115 S N 0.320 116.142 115.700 0.203 0.000 2.543 115 S HA 0.593 5.063 4.470 -0.000 0.000 0.274 115 S C -1.477 173.177 174.600 0.090 0.000 1.149 115 S CA -0.763 57.501 58.200 0.108 0.000 0.866 115 S CB 0.810 64.046 63.200 0.059 0.000 1.111 115 S HN 0.605 nan 8.310 nan 0.000 0.457 116 L N 4.124 125.395 121.223 0.080 0.000 2.439 116 L HA 0.520 4.860 4.340 -0.000 0.000 0.261 116 L C -1.750 175.137 176.870 0.028 0.000 1.153 116 L CA -2.153 52.727 54.840 0.066 0.000 0.808 116 L CB 0.806 42.923 42.059 0.097 0.000 1.126 116 L HN 0.559 nan 8.230 nan 0.000 0.460 117 P HA 0.016 nan 4.420 nan 0.000 0.272 117 P C -0.421 176.780 177.300 -0.165 0.000 1.240 117 P CA 0.223 63.205 63.100 -0.197 0.000 0.791 117 P CB 0.524 32.025 31.700 -0.333 0.000 0.978 118 H N -3.751 115.329 119.070 0.016 0.000 3.882 118 H HA -0.109 4.447 4.556 -0.000 0.000 0.165 118 H C 0.053 175.391 175.328 0.016 0.000 0.896 118 H CA 0.991 57.047 56.048 0.012 0.000 1.243 118 H CB -2.233 27.537 29.762 0.012 0.000 0.958 118 H HN 0.374 nan 8.280 nan 0.000 0.400 119 S N 1.279 117.034 115.700 0.091 0.000 2.601 119 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 119 S C 0.974 175.602 174.600 0.046 0.000 1.305 119 S CA -0.629 57.614 58.200 0.072 0.000 1.022 119 S CB 1.903 65.140 63.200 0.061 0.000 0.940 119 S HN 0.472 nan 8.310 nan 0.000 0.525 120 R N 0.453 120.982 120.500 0.047 0.000 2.711 120 R HA 0.744 5.084 4.340 -0.000 0.000 0.284 120 R C -1.613 174.699 176.300 0.020 0.000 0.968 120 R CA -0.711 55.413 56.100 0.041 0.000 0.924 120 R CB 0.579 30.926 30.300 0.078 0.000 1.162 120 R HN 0.366 nan 8.270 nan 0.000 0.465 121 I N 2.843 123.402 120.570 -0.018 0.000 2.530 121 I HA 0.480 4.650 4.170 -0.000 0.000 0.297 121 I C -0.387 175.645 176.117 -0.142 0.000 1.011 121 I CA -0.820 60.440 61.300 -0.067 0.000 1.107 121 I CB 2.038 39.992 38.000 -0.077 0.000 1.285 121 I HN 0.657 nan 8.210 nan 0.000 0.436 122 M N 7.737 127.214 119.600 -0.205 0.000 2.277 122 M HA 0.564 5.044 4.480 -0.000 0.000 0.282 122 M C -1.858 174.265 176.300 -0.295 0.000 1.074 122 M CA -0.514 54.563 55.300 -0.372 0.000 0.954 122 M CB 2.001 34.187 32.600 -0.690 0.000 1.672 122 M HN 0.575 nan 8.290 nan 0.000 0.471 123 I N 2.379 122.831 120.570 -0.197 0.000 2.646 123 I HA 0.761 4.931 4.170 -0.000 0.000 0.299 123 I C -0.815 175.303 176.117 0.000 0.000 1.036 123 I CA -0.522 60.727 61.300 -0.086 0.000 1.074 123 I CB 2.365 40.376 38.000 0.019 0.000 1.258 123 I HN 0.932 nan 8.210 nan 0.000 0.430 124 H N 2.410 121.456 119.070 -0.039 0.000 3.110 124 H HA 0.497 5.053 4.556 -0.000 0.000 0.277 124 H C -1.615 173.690 175.328 -0.037 0.000 1.571 124 H CA -1.220 54.804 56.048 -0.039 0.000 1.206 124 H CB 1.113 30.843 29.762 -0.055 0.000 1.852 124 H HN 0.749 nan 8.280 nan 0.000 0.629 125 Q N 0.714 120.465 119.800 -0.081 0.000 2.193 125 Q HA 0.514 4.854 4.340 -0.000 0.000 0.246 125 Q C -2.647 173.140 176.000 -0.354 0.000 0.959 125 Q CA -2.161 53.549 55.803 -0.155 0.000 0.904 125 Q CB 1.747 30.416 28.738 -0.114 0.000 1.238 125 Q HN 0.358 nan 8.270 nan 0.000 0.469 126 P HA 0.046 nan 4.420 nan 0.000 0.268 126 P C -1.042 176.129 177.300 -0.215 0.000 1.208 126 P CA 0.067 63.043 63.100 -0.207 0.000 0.777 126 P CB 0.598 32.221 31.700 -0.127 0.000 0.875 127 L N 0.935 122.052 121.223 -0.176 0.000 2.341 127 L HA 0.901 5.241 4.340 -0.000 0.000 0.267 127 L C 0.858 177.684 176.870 -0.074 0.000 1.009 127 L CA -0.186 54.578 54.840 -0.127 0.000 0.819 127 L CB 2.208 44.197 42.059 -0.117 0.000 1.323 127 L HN 0.679 nan 8.230 nan 0.000 0.425 128 G N -0.346 108.421 108.800 -0.056 0.000 2.427 128 G HA2 0.645 4.605 3.960 -0.000 0.000 0.306 128 G HA3 0.645 4.605 3.960 -0.000 0.000 0.306 128 G C -1.627 173.255 174.900 -0.030 0.000 1.280 128 G CA 0.003 45.080 45.100 -0.039 0.000 0.837 128 G HN 0.867 nan 8.290 nan 0.000 0.482 129 G N -1.783 107.002 108.800 -0.024 0.000 2.692 129 G HA2 0.953 4.913 3.960 -0.000 0.000 0.291 129 G HA3 0.953 4.913 3.960 -0.000 0.000 0.291 129 G C -1.168 173.722 174.900 -0.017 0.000 1.423 129 G CA 0.356 45.444 45.100 -0.019 0.000 0.843 129 G HN 1.999 nan 8.290 nan 0.000 0.486 130 A N 0.187 122.998 122.820 -0.014 0.000 2.540 130 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 130 A C -0.931 176.647 177.584 -0.010 0.000 1.056 130 A CA -0.519 51.510 52.037 -0.013 0.000 0.700 130 A CB 1.783 20.775 19.000 -0.014 0.000 1.280 130 A HN 0.633 nan 8.150 nan 0.000 0.398 131 Q N 0.143 119.938 119.800 -0.009 0.000 2.456 131 Q HA 0.732 5.072 4.340 -0.000 0.000 0.283 131 Q C 0.080 176.076 176.000 -0.007 0.000 1.084 131 Q CA -0.223 55.575 55.803 -0.007 0.000 0.801 131 Q CB 2.744 31.478 28.738 -0.006 0.000 1.434 131 Q HN 2.180 nan 8.270 nan 0.000 0.419 132 G N 0.689 109.485 108.800 -0.006 0.000 2.306 132 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.262 132 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.262 132 G C -1.257 173.639 174.900 -0.006 0.000 1.263 132 G CA -0.963 44.134 45.100 -0.006 0.000 1.088 132 G HN 0.474 nan 8.290 nan 0.000 0.489 133 Q N 0.001 119.798 119.800 -0.006 0.000 2.417 133 Q HA 0.485 4.825 4.340 -0.000 0.000 0.241 133 Q C 1.787 177.783 176.000 -0.006 0.000 1.008 133 Q CA 0.135 55.935 55.803 -0.005 0.000 0.901 133 Q CB 1.205 29.940 28.738 -0.005 0.000 1.259 133 Q HN 1.194 nan 8.270 nan 0.000 0.489 134 A N 1.724 124.540 122.820 -0.006 0.000 1.948 134 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 134 A C 2.155 179.735 177.584 -0.007 0.000 1.177 134 A CA 2.161 54.195 52.037 -0.006 0.000 0.636 134 A CB -0.501 18.496 19.000 -0.006 0.000 0.815 134 A HN 0.719 nan 8.150 nan 0.000 0.449 135 S N -0.045 115.651 115.700 -0.006 0.000 2.370 135 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 135 S C 1.583 176.179 174.600 -0.007 0.000 1.033 135 S CA 1.462 59.658 58.200 -0.007 0.000 1.011 135 S CB -0.384 62.813 63.200 -0.006 0.000 0.852 135 S HN 0.643 nan 8.310 nan 0.000 0.457 136 D N 1.001 121.397 120.400 -0.007 0.000 2.183 136 D HA 0.062 4.702 4.640 -0.000 0.000 0.203 136 D C 1.808 178.102 176.300 -0.010 0.000 0.969 136 D CA 0.654 54.649 54.000 -0.008 0.000 0.842 136 D CB -0.227 40.569 40.800 -0.008 0.000 0.957 136 D HN 0.366 nan 8.370 nan 0.000 0.484 137 I N 1.009 121.573 120.570 -0.009 0.000 2.315 137 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 137 I C 2.469 178.579 176.117 -0.012 0.000 1.117 137 I CA 0.851 62.145 61.300 -0.011 0.000 1.404 137 I CB -0.069 37.925 38.000 -0.010 0.000 1.071 137 I HN -0.032 nan 8.210 nan 0.000 0.419 138 E N 1.655 121.849 120.200 -0.011 0.000 2.072 138 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 138 E C 2.337 178.930 176.600 -0.012 0.000 0.985 138 E CA 1.214 57.608 56.400 -0.011 0.000 0.801 138 E CB 0.007 29.701 29.700 -0.009 0.000 0.750 138 E HN 0.439 nan 8.360 nan 0.000 0.452 139 I N 0.705 121.268 120.570 -0.011 0.000 2.226 139 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 139 I C 2.302 178.411 176.117 -0.014 0.000 1.100 139 I CA 0.982 62.276 61.300 -0.011 0.000 1.374 139 I CB -0.108 37.886 38.000 -0.010 0.000 1.057 139 I HN 0.244 nan 8.210 nan 0.000 0.413 140 I N -0.516 120.045 120.570 -0.014 0.000 2.233 140 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 140 I C 2.757 178.862 176.117 -0.020 0.000 1.093 140 I CA 1.175 62.465 61.300 -0.017 0.000 1.380 140 I CB -0.313 37.677 38.000 -0.017 0.000 1.067 140 I HN 0.182 nan 8.210 nan 0.000 0.413 141 S N 1.263 116.951 115.700 -0.019 0.000 2.353 141 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 141 S C 1.931 176.518 174.600 -0.021 0.000 1.035 141 S CA 2.008 60.195 58.200 -0.021 0.000 1.025 141 S CB -0.335 62.853 63.200 -0.019 0.000 0.902 141 S HN 0.391 nan 8.310 nan 0.000 0.440 142 N N 1.307 119.996 118.700 -0.018 0.000 2.104 142 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 142 N C 1.750 177.248 175.510 -0.019 0.000 1.024 142 N CA 1.598 54.637 53.050 -0.017 0.000 0.853 142 N CB -0.787 37.692 38.487 -0.014 0.000 1.008 142 N HN 0.560 nan 8.380 nan 0.000 0.424 143 E N 1.123 121.311 120.200 -0.020 0.000 2.077 143 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 143 E C 1.899 178.482 176.600 -0.028 0.000 0.989 143 E CA 0.626 57.014 56.400 -0.021 0.000 0.800 143 E CB -0.430 29.258 29.700 -0.020 0.000 0.746 143 E HN 0.450 nan 8.360 nan 0.000 0.452 144 I N -0.275 120.276 120.570 -0.031 0.000 2.546 144 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 144 I C 1.738 177.829 176.117 -0.042 0.000 1.163 144 I CA 0.675 61.951 61.300 -0.041 0.000 1.457 144 I CB 0.102 38.076 38.000 -0.044 0.000 1.092 144 I HN 0.171 nan 8.210 nan 0.000 0.434 145 L N 0.256 121.458 121.223 -0.034 0.000 2.156 145 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 145 L C 2.677 179.531 176.870 -0.027 0.000 1.095 145 L CA 0.805 55.626 54.840 -0.031 0.000 0.770 145 L CB -0.583 41.461 42.059 -0.025 0.000 0.914 145 L HN 0.226 nan 8.230 nan 0.000 0.439 146 R N 0.759 121.245 120.500 -0.024 0.000 2.081 146 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 146 R C 2.267 178.552 176.300 -0.024 0.000 1.131 146 R CA 1.319 57.407 56.100 -0.019 0.000 0.960 146 R CB -0.159 30.132 30.300 -0.015 0.000 0.856 146 R HN 0.316 nan 8.270 nan 0.000 0.436 147 L N 0.745 121.946 121.223 -0.036 0.000 2.141 147 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 147 L C 2.684 179.514 176.870 -0.067 0.000 1.094 147 L CA 1.318 56.126 54.840 -0.054 0.000 0.763 147 L CB -0.367 41.653 42.059 -0.066 0.000 0.908 147 L HN 0.260 nan 8.230 nan 0.000 0.437 148 K N 0.325 120.691 120.400 -0.057 0.000 2.025 148 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 148 K C 2.049 178.629 176.600 -0.033 0.000 1.049 148 K CA 1.420 57.674 56.287 -0.055 0.000 0.933 148 K CB -0.259 32.211 32.500 -0.050 0.000 0.714 148 K HN 0.274 nan 8.250 nan 0.000 0.438 149 G N 1.472 110.259 108.800 -0.022 0.000 2.402 149 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 149 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 149 G C 1.421 176.324 174.900 0.006 0.000 1.162 149 G CA 0.752 45.849 45.100 -0.006 0.000 0.777 149 G HN 0.323 nan 8.290 nan 0.000 0.539 150 L N 0.202 121.426 121.223 0.001 0.000 2.083 150 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 150 L C 2.714 179.606 176.870 0.037 0.000 1.083 150 L CA 1.737 56.591 54.840 0.023 0.000 0.752 150 L CB -0.214 41.853 42.059 0.013 0.000 0.899 150 L HN 0.197 nan 8.230 nan 0.000 0.433 151 M N -1.124 118.463 119.600 -0.022 0.000 2.287 151 M HA -0.077 4.403 4.480 -0.000 0.000 0.266 151 M C 1.808 178.164 176.300 0.093 0.000 1.079 151 M CA 0.840 56.121 55.300 -0.032 0.000 1.146 151 M CB -0.487 31.963 32.600 -0.249 0.000 1.374 151 M HN 0.321 nan 8.290 nan 0.000 0.435 152 N N 0.252 118.981 118.700 0.049 0.000 2.223 152 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 152 N C 1.811 177.365 175.510 0.073 0.000 1.016 152 N CA 1.211 54.299 53.050 0.063 0.000 0.863 152 N CB -0.278 38.227 38.487 0.029 0.000 0.983 152 N HN 0.215 nan 8.380 nan 0.000 0.429 153 S N 1.063 116.803 115.700 0.066 0.000 2.343 153 S HA 0.006 4.476 4.470 -0.000 0.000 0.219 153 S C 2.047 176.694 174.600 0.079 0.000 1.033 153 S CA 0.724 58.961 58.200 0.062 0.000 1.014 153 S CB -0.188 63.047 63.200 0.058 0.000 0.915 153 S HN 0.200 nan 8.310 nan 0.000 0.435 154 I N 0.997 121.644 120.570 0.128 0.000 2.286 154 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 154 I C 2.234 178.373 176.117 0.037 0.000 1.115 154 I CA 0.654 62.018 61.300 0.108 0.000 1.392 154 I CB -0.310 37.809 38.000 0.198 0.000 1.065 154 I HN 0.294 nan 8.210 nan 0.000 0.418 155 L N 0.930 122.227 121.223 0.123 0.000 2.131 155 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 155 L C 2.520 179.414 176.870 0.040 0.000 1.092 155 L CA 2.036 56.924 54.840 0.081 0.000 0.759 155 L CB -0.772 41.392 42.059 0.175 0.000 0.903 155 L HN 0.208 nan 8.230 nan 0.000 0.435 156 A N -1.865 120.976 122.820 0.035 0.000 1.970 156 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 156 A C 2.257 179.832 177.584 -0.017 0.000 1.170 156 A CA 1.233 53.271 52.037 0.001 0.000 0.645 156 A CB -0.417 18.583 19.000 0.001 0.000 0.816 156 A HN 0.535 nan 8.150 nan 0.000 0.447 157 Q N -0.409 119.386 119.800 -0.007 0.000 2.172 157 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 157 Q C 1.395 177.374 176.000 -0.036 0.000 0.964 157 Q CA 1.495 57.290 55.803 -0.013 0.000 0.855 157 Q CB -0.028 28.715 28.738 0.008 0.000 0.918 157 Q HN 0.645 nan 8.270 nan 0.000 0.444 158 N N -0.651 118.013 118.700 -0.060 0.000 2.333 158 N HA -0.079 4.661 4.740 -0.000 0.000 0.178 158 N C 1.551 177.022 175.510 -0.065 0.000 1.018 158 N CA 1.372 54.369 53.050 -0.089 0.000 0.882 158 N CB 0.150 38.537 38.487 -0.168 0.000 0.984 158 N HN 0.243 nan 8.380 nan 0.000 0.434 159 S N -2.065 113.609 115.700 -0.044 0.000 2.497 159 S HA 0.330 4.800 4.470 -0.000 0.000 0.218 159 S C 1.524 176.078 174.600 -0.077 0.000 1.023 159 S CA 0.567 58.743 58.200 -0.039 0.000 0.913 159 S CB 0.578 63.780 63.200 0.003 0.000 0.800 159 S HN 0.334 nan 8.310 nan 0.000 0.505 160 G N 0.811 109.566 108.800 -0.075 0.000 2.176 160 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 160 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 160 G C -0.065 174.770 174.900 -0.107 0.000 0.986 160 G CA -0.048 45.004 45.100 -0.080 0.000 0.643 160 G HN 0.516 nan 8.290 nan 0.000 0.522 161 Q N 1.187 120.898 119.800 -0.148 0.000 2.354 161 Q HA 0.498 4.838 4.340 -0.000 0.000 0.244 161 Q C 0.886 176.827 176.000 -0.098 0.000 0.969 161 Q CA 0.493 56.189 55.803 -0.178 0.000 0.885 161 Q CB 1.315 29.882 28.738 -0.284 0.000 1.241 161 Q HN 0.809 nan 8.270 nan 0.000 0.461 162 S N 0.491 116.141 115.700 -0.085 0.000 2.580 162 S HA 0.080 4.550 4.470 -0.000 0.000 0.274 162 S C 1.075 175.652 174.600 -0.038 0.000 1.329 162 S CA -0.724 57.446 58.200 -0.051 0.000 1.036 162 S CB 0.724 63.897 63.200 -0.044 0.000 0.919 162 S HN 0.619 nan 8.310 nan 0.000 0.515 163 L N 1.533 122.743 121.223 -0.021 0.000 2.013 163 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 163 L C 2.575 179.437 176.870 -0.013 0.000 1.073 163 L CA 2.485 57.320 54.840 -0.009 0.000 0.753 163 L CB -1.185 40.873 42.059 -0.003 0.000 0.890 163 L HN 1.016 nan 8.230 nan 0.000 0.432 164 E N -0.728 119.461 120.200 -0.018 0.000 2.268 164 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 164 E C 1.934 178.518 176.600 -0.028 0.000 0.995 164 E CA 1.428 57.816 56.400 -0.020 0.000 0.836 164 E CB -0.137 29.551 29.700 -0.019 0.000 0.763 164 E HN 0.716 nan 8.360 nan 0.000 0.491 165 Q N 0.237 120.016 119.800 -0.035 0.000 2.163 165 Q HA 0.045 4.385 4.340 -0.000 0.000 0.198 165 Q C 2.139 178.120 176.000 -0.032 0.000 0.954 165 Q CA 0.792 56.569 55.803 -0.044 0.000 0.851 165 Q CB -0.046 28.652 28.738 -0.068 0.000 0.928 165 Q HN 0.258 nan 8.270 nan 0.000 0.459 166 I N 0.614 121.177 120.570 -0.012 0.000 2.252 166 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 166 I C 2.074 178.191 176.117 0.000 0.000 1.102 166 I CA 1.369 62.690 61.300 0.036 0.000 1.385 166 I CB -1.563 36.471 38.000 0.056 0.000 1.064 166 I HN 0.290 nan 8.210 nan 0.000 0.414 167 A N 0.637 123.450 122.820 -0.012 0.000 1.972 167 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 167 A C 2.194 179.752 177.584 -0.043 0.000 1.169 167 A CA 1.443 53.467 52.037 -0.022 0.000 0.635 167 A CB -0.258 18.732 19.000 -0.018 0.000 0.810 167 A HN 0.238 nan 8.150 nan 0.000 0.446 168 K N 0.249 120.616 120.400 -0.056 0.000 2.137 168 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 168 K C 0.912 177.431 176.600 -0.135 0.000 1.052 168 K CA 1.059 57.302 56.287 -0.073 0.000 0.961 168 K CB -0.472 31.994 32.500 -0.058 0.000 0.741 168 K HN 0.461 nan 8.250 nan 0.000 0.452 169 D N 0.211 120.481 120.400 -0.217 0.000 2.355 169 D HA -0.027 4.613 4.640 -0.000 0.000 0.218 169 D C 0.913 176.914 176.300 -0.498 0.000 1.004 169 D CA 0.738 54.426 54.000 -0.519 0.000 0.880 169 D CB 0.333 40.658 40.800 -0.792 0.000 0.911 169 D HN 0.069 nan 8.370 nan 0.000 0.528 170 T N 0.126 114.555 114.554 -0.209 0.000 3.040 170 T HA -0.054 4.296 4.350 -0.000 0.000 0.250 170 T C 1.283 175.965 174.700 -0.030 0.000 1.058 170 T CA -0.043 62.008 62.100 -0.082 0.000 0.988 170 T CB 0.342 69.199 68.868 -0.018 0.000 0.993 170 T HN -0.000 nan 8.240 nan 0.000 0.519 171 D N 1.180 121.550 120.400 -0.050 0.000 2.172 171 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 171 D C 1.129 177.428 176.300 -0.002 0.000 0.999 171 D CA 1.357 55.340 54.000 -0.028 0.000 0.856 171 D CB 0.345 41.128 40.800 -0.029 0.000 0.934 171 D HN 0.281 nan 8.370 nan 0.000 0.453 172 R N -0.346 120.169 120.500 0.024 0.000 2.930 172 R HA 0.270 4.610 4.340 -0.000 0.000 0.257 172 R C -0.966 175.405 176.300 0.119 0.000 1.107 172 R CA -0.878 55.262 56.100 0.068 0.000 0.999 172 R CB 0.767 31.113 30.300 0.077 0.000 1.209 172 R HN 0.007 nan 8.270 nan 0.000 0.486 173 D N 1.464 121.947 120.400 0.137 0.000 2.472 173 D HA -0.016 4.624 4.640 -0.000 0.000 0.248 173 D C -0.849 175.518 176.300 0.111 0.000 1.174 173 D CA 0.841 54.888 54.000 0.078 0.000 0.883 173 D CB 0.093 40.923 40.800 0.051 0.000 1.149 173 D HN 0.137 nan 8.370 nan 0.000 0.488 174 F N 4.201 124.035 119.950 -0.194 0.000 2.325 174 F HA 0.256 4.783 4.527 -0.000 0.000 0.369 174 F C -1.005 174.647 175.800 -0.246 0.000 1.095 174 F CA -0.940 56.971 58.000 -0.148 0.000 1.082 174 F CB 0.051 38.965 39.000 -0.143 0.000 1.289 174 F HN 0.179 nan 8.300 nan 0.000 0.462 175 Y N 6.235 126.353 120.300 -0.304 0.000 2.320 175 Y HA 0.630 5.180 4.550 -0.000 0.000 0.324 175 Y C 0.377 175.986 175.900 -0.485 0.000 1.190 175 Y CA -0.490 57.424 58.100 -0.309 0.000 1.215 175 Y CB 1.372 39.728 38.460 -0.174 0.000 1.221 175 Y HN 0.575 nan 8.280 nan 0.000 0.486 176 M N 0.061 119.550 119.600 -0.186 0.000 2.562 176 M HA 0.540 5.020 4.480 -0.000 0.000 0.281 176 M C -1.059 175.179 176.300 -0.103 0.000 1.195 176 M CA -0.983 54.183 55.300 -0.222 0.000 0.888 176 M CB 1.840 34.219 32.600 -0.367 0.000 1.731 176 M HN 0.494 nan 8.290 nan 0.000 0.493 177 S N 1.400 117.053 115.700 -0.078 0.000 2.641 177 S HA 0.708 5.178 4.470 -0.000 0.000 0.261 177 S C 1.151 175.727 174.600 -0.040 0.000 1.257 177 S CA -0.096 58.077 58.200 -0.044 0.000 0.983 177 S CB 1.192 64.368 63.200 -0.041 0.000 0.990 177 S HN 1.071 nan 8.310 nan 0.000 0.572 178 A N 1.197 123.999 122.820 -0.032 0.000 1.883 178 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 178 A C 2.181 179.757 177.584 -0.014 0.000 1.186 178 A CA 1.712 53.736 52.037 -0.020 0.000 0.624 178 A CB -1.013 17.973 19.000 -0.024 0.000 0.822 178 A HN 0.895 nan 8.150 nan 0.000 0.444 179 K N -0.283 120.103 120.400 -0.023 0.000 2.032 179 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 179 K C 1.968 178.573 176.600 0.008 0.000 1.048 179 K CA 1.714 57.995 56.287 -0.009 0.000 0.927 179 K CB -0.275 32.214 32.500 -0.018 0.000 0.712 179 K HN 0.657 nan 8.250 nan 0.000 0.441 180 E N 0.784 120.982 120.200 -0.003 0.000 2.077 180 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 180 E C 2.118 178.749 176.600 0.051 0.000 0.989 180 E CA 0.967 57.378 56.400 0.017 0.000 0.800 180 E CB -0.168 29.512 29.700 -0.033 0.000 0.746 180 E HN 0.332 nan 8.360 nan 0.000 0.452 181 A N 1.948 124.773 122.820 0.008 0.000 1.978 181 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 181 A C 2.126 179.757 177.584 0.079 0.000 1.170 181 A CA 1.306 53.360 52.037 0.027 0.000 0.636 181 A CB -0.323 18.668 19.000 -0.015 0.000 0.810 181 A HN -0.028 nan 8.150 nan 0.000 0.448 182 K N 0.174 120.604 120.400 0.050 0.000 2.057 182 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 182 K C 1.711 178.346 176.600 0.059 0.000 1.050 182 K CA 1.766 58.078 56.287 0.042 0.000 0.935 182 K CB -0.222 32.294 32.500 0.027 0.000 0.715 182 K HN 0.698 nan 8.250 nan 0.000 0.439 183 E N -1.087 119.160 120.200 0.078 0.000 2.152 183 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 183 E C 1.827 178.492 176.600 0.109 0.000 0.983 183 E CA 0.665 57.112 56.400 0.078 0.000 0.818 183 E CB -0.178 29.568 29.700 0.078 0.000 0.758 183 E HN 0.261 nan 8.360 nan 0.000 0.467 184 Y N 0.531 120.846 120.300 0.026 0.000 2.293 184 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 184 Y C 1.616 177.526 175.900 0.015 0.000 1.137 184 Y CA 1.764 59.890 58.100 0.043 0.000 1.202 184 Y CB 0.301 38.806 38.460 0.075 0.000 0.990 184 Y HN 0.131 nan 8.280 nan 0.000 0.537 185 G N -1.068 107.806 108.800 0.124 0.000 2.143 185 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.175 185 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.175 185 G C 0.759 175.684 174.900 0.043 0.000 1.004 185 G CA 0.266 45.387 45.100 0.036 0.000 0.671 185 G HN 0.373 nan 8.290 nan 0.000 0.512 186 L N -0.003 121.274 121.223 0.090 0.000 2.270 186 L HA 0.389 4.729 4.340 -0.000 0.000 0.210 186 L C 1.683 178.532 176.870 -0.034 0.000 1.104 186 L CA 1.266 56.128 54.840 0.037 0.000 0.804 186 L CB -0.190 41.904 42.059 0.058 0.000 0.937 186 L HN 0.617 nan 8.230 nan 0.000 0.450 187 I N -5.955 114.596 120.570 -0.031 0.000 3.239 187 I HA 0.372 4.542 4.170 -0.000 0.000 0.314 187 I C -0.304 175.765 176.117 -0.079 0.000 1.126 187 I CA -0.815 60.437 61.300 -0.080 0.000 0.973 187 I CB 1.832 39.801 38.000 -0.052 0.000 1.252 187 I HN -0.241 nan 8.210 nan 0.000 0.463 188 D N 0.536 120.854 120.400 -0.137 0.000 2.380 188 D HA 0.130 4.770 4.640 -0.000 0.000 0.212 188 D C 0.096 176.390 176.300 -0.010 0.000 1.021 188 D CA 0.901 54.842 54.000 -0.098 0.000 0.884 188 D CB 0.959 41.655 40.800 -0.174 0.000 1.001 188 D HN 0.490 nan 8.370 nan 0.000 0.506 189 K N 0.564 120.992 120.400 0.047 0.000 2.562 189 K HA 0.323 4.643 4.320 -0.000 0.000 0.267 189 K C -1.841 174.864 176.600 0.176 0.000 0.938 189 K CA -0.503 55.875 56.287 0.150 0.000 0.840 189 K CB 2.635 35.298 32.500 0.270 0.000 1.390 189 K HN -0.320 nan 8.250 nan 0.000 0.428 190 V N 4.910 124.885 119.914 0.102 0.000 2.350 190 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 190 V C 0.227 176.353 176.094 0.053 0.000 1.028 190 V CA -0.750 61.590 62.300 0.068 0.000 0.860 190 V CB 1.089 32.922 31.823 0.017 0.000 0.990 190 V HN 0.658 nan 8.190 nan 0.000 0.453 191 L N 5.421 126.672 121.223 0.046 0.000 2.505 191 L HA 0.138 4.478 4.340 -0.000 0.000 0.279 191 L C 0.856 177.724 176.870 -0.004 0.000 1.211 191 L CA -0.176 54.660 54.840 -0.007 0.000 1.059 191 L CB -0.232 41.795 42.059 -0.053 0.000 1.340 191 L HN 0.677 nan 8.230 nan 0.000 0.447 192 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 192 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481