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 2p2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVXXXGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 3.111 122.932 119.800 0.036 0.000 2.314 2 Q HA 0.781 5.105 4.340 -0.027 0.000 0.259 2 Q C -0.809 175.221 176.000 0.049 0.000 0.951 2 Q CA -0.244 55.583 55.803 0.039 0.000 0.909 2 Q CB 1.838 30.598 28.738 0.037 0.000 1.236 2 Q HN 0.883 nan 8.270 nan 0.000 0.444 3 A N 5.064 127.915 122.820 0.052 0.000 2.401 3 A HA 0.496 4.799 4.320 -0.027 0.000 0.259 3 A C -0.211 177.416 177.584 0.072 0.000 1.103 3 A CA -0.350 51.727 52.037 0.067 0.000 0.789 3 A CB 0.152 19.193 19.000 0.068 0.000 1.035 3 A HN 0.802 nan 8.150 nan 0.000 0.491 4 I N 0.525 121.152 120.570 0.094 0.000 2.686 4 I HA 0.641 4.795 4.170 -0.027 0.000 0.295 4 I C -0.754 175.443 176.117 0.133 0.000 1.114 4 I CA -0.861 60.495 61.300 0.094 0.000 1.038 4 I CB 2.005 40.055 38.000 0.084 0.000 1.238 4 I HN 0.637 nan 8.210 nan 0.000 0.420 5 K N 7.014 127.473 120.400 0.098 0.000 2.293 5 K HA 0.492 4.796 4.320 -0.027 0.000 0.267 5 K C -1.564 175.075 176.600 0.065 0.000 1.010 5 K CA -0.496 55.851 56.287 0.101 0.000 0.875 5 K CB 1.284 33.743 32.500 -0.068 0.000 1.106 5 K HN 0.787 nan 8.250 nan 0.000 0.450 6 C N 5.364 124.771 119.300 0.178 0.000 2.319 6 C HA 0.640 5.084 4.460 -0.027 0.000 0.323 6 C C -0.868 174.246 174.990 0.207 0.000 1.277 6 C CA -0.411 58.706 59.018 0.165 0.000 1.517 6 C CB 0.228 28.103 27.740 0.225 0.000 2.206 6 C HN 0.629 nan 8.230 nan 0.000 0.486 7 V N 6.681 126.658 119.914 0.105 0.000 2.513 7 V HA 0.520 4.623 4.120 -0.027 0.000 0.299 7 V C -0.218 175.938 176.094 0.103 0.000 1.035 7 V CA -0.495 61.878 62.300 0.122 0.000 0.889 7 V CB 1.803 33.628 31.823 0.004 0.000 0.988 7 V HN 0.703 nan 8.190 nan 0.000 0.440 8 V N 5.586 125.574 119.914 0.123 0.000 2.347 8 V HA 0.582 4.686 4.120 -0.027 0.000 0.280 8 V C -0.028 176.049 176.094 -0.027 0.000 1.021 8 V CA -0.397 61.934 62.300 0.053 0.000 0.847 8 V CB 1.450 33.327 31.823 0.090 0.000 0.990 8 V HN 0.761 nan 8.190 nan 0.000 0.444 9 V N 2.222 122.067 119.914 -0.116 0.000 2.960 9 V HA 1.165 5.269 4.120 -0.027 0.000 0.315 9 V C 0.060 175.798 176.094 -0.593 0.000 1.087 9 V CA -0.015 62.098 62.300 -0.312 0.000 0.982 9 V CB 1.642 33.347 31.823 -0.196 0.000 1.039 9 V HN 1.419 nan 8.190 nan 0.000 0.437 10 G N 0.997 109.044 108.800 -1.255 0.000 2.361 10 G HA2 0.280 4.224 3.960 -0.027 0.000 0.305 10 G HA3 0.280 4.224 3.960 -0.027 0.000 0.305 10 G C -1.625 172.742 174.900 -0.889 0.000 1.367 10 G CA -0.621 43.625 45.100 -1.423 0.000 0.951 10 G HN 0.943 nan 8.290 nan 0.000 0.615 11 D N 0.040 120.325 120.400 -0.191 0.000 2.443 11 D HA 0.429 5.053 4.640 -0.027 0.000 0.234 11 D C 1.402 177.749 176.300 0.077 0.000 1.172 11 D CA 1.329 55.465 54.000 0.228 0.000 0.878 11 D CB 0.542 41.532 40.800 0.316 0.000 1.204 11 D HN 0.853 nan 8.370 nan 0.000 0.453 12 G N 0.234 109.113 108.800 0.131 0.000 2.287 12 G HA2 0.302 4.245 3.960 -0.027 0.000 0.235 12 G HA3 0.302 4.245 3.960 -0.027 0.000 0.235 12 G C 0.796 175.739 174.900 0.072 0.000 1.258 12 G CA 0.260 45.412 45.100 0.086 0.000 0.884 12 G HN 0.992 nan 8.290 nan 0.000 0.518 13 A N 0.279 123.125 122.820 0.044 0.000 3.080 13 A HA -0.206 4.098 4.320 -0.027 0.000 0.254 13 A C 1.855 179.462 177.584 0.038 0.000 1.277 13 A CA 1.951 54.011 52.037 0.038 0.000 1.065 13 A CB -2.205 16.823 19.000 0.045 0.000 1.160 13 A HN 2.275 nan 8.150 nan 0.000 0.886 14 V N -3.548 116.384 119.914 0.030 0.000 3.129 14 V HA 0.506 4.610 4.120 -0.027 0.000 0.259 14 V C 1.864 177.954 176.094 -0.006 0.000 1.116 14 V CA 1.624 63.937 62.300 0.020 0.000 1.127 14 V CB -0.119 31.717 31.823 0.021 0.000 0.742 14 V HN 2.515 nan 8.190 nan 0.000 0.474 15 G N 0.157 108.953 108.800 -0.007 0.000 2.145 15 G HA2 -0.192 3.751 3.960 -0.027 0.000 0.145 15 G HA3 -0.192 3.751 3.960 -0.027 0.000 0.145 15 G C 0.526 175.413 174.900 -0.022 0.000 1.017 15 G CA 0.261 45.358 45.100 -0.004 0.000 0.682 15 G HN 0.476 nan 8.290 nan 0.000 0.504 16 K N -0.217 120.163 120.400 -0.032 0.000 2.002 16 K HA -0.071 4.233 4.320 -0.027 0.000 0.209 16 K C 2.545 179.133 176.600 -0.020 0.000 1.048 16 K CA 1.914 58.187 56.287 -0.023 0.000 0.930 16 K CB -0.333 32.147 32.500 -0.033 0.000 0.714 16 K HN 0.300 nan 8.250 nan 0.000 0.438 17 T N 1.088 115.616 114.554 -0.043 0.000 2.708 17 T HA -0.163 4.171 4.350 -0.027 0.000 0.266 17 T C 2.200 176.765 174.700 -0.226 0.000 1.037 17 T CA 1.266 63.309 62.100 -0.097 0.000 1.146 17 T CB -0.440 68.385 68.868 -0.072 0.000 0.865 17 T HN 0.298 nan 8.240 nan 0.000 0.435 18 C N 0.962 120.141 119.300 -0.202 0.000 2.425 18 C HA 0.016 4.460 4.460 -0.027 0.000 0.277 18 C C 2.640 177.557 174.990 -0.122 0.000 1.280 18 C CA 0.223 59.083 59.018 -0.264 0.000 1.744 18 C CB -1.419 26.177 27.740 -0.239 0.000 1.989 18 C HN 0.519 nan 8.230 nan 0.000 0.491 19 L N 0.586 121.794 121.223 -0.024 0.000 2.013 19 L HA -0.180 4.144 4.340 -0.027 0.000 0.212 19 L C 2.326 179.243 176.870 0.077 0.000 1.073 19 L CA 2.015 56.898 54.840 0.071 0.000 0.753 19 L CB -0.522 41.589 42.059 0.086 0.000 0.890 19 L HN 0.309 nan 8.230 nan 0.000 0.432 20 L N -1.191 120.014 121.223 -0.030 0.000 2.072 20 L HA -0.191 4.133 4.340 -0.027 0.000 0.205 20 L C 2.468 179.090 176.870 -0.414 0.000 1.079 20 L CA 1.353 56.120 54.840 -0.122 0.000 0.752 20 L CB -0.422 41.612 42.059 -0.042 0.000 0.906 20 L HN 0.280 nan 8.230 nan 0.000 0.436 21 I N -1.089 119.063 120.570 -0.696 0.000 2.202 21 I HA -0.297 3.857 4.170 -0.027 0.000 0.242 21 I C 2.841 178.736 176.117 -0.370 0.000 1.091 21 I CA 1.333 62.144 61.300 -0.816 0.000 1.368 21 I CB -0.325 37.189 38.000 -0.810 0.000 1.058 21 I HN 0.204 nan 8.210 nan 0.000 0.410 22 S N 0.082 115.667 115.700 -0.192 0.000 2.370 22 S HA -0.269 4.185 4.470 -0.027 0.000 0.226 22 S C 2.181 176.775 174.600 -0.009 0.000 1.033 22 S CA 1.510 59.692 58.200 -0.029 0.000 1.011 22 S CB -0.410 62.857 63.200 0.113 0.000 0.852 22 S HN 0.483 nan 8.310 nan 0.000 0.457 23 Y N 2.276 122.494 120.300 -0.138 0.000 2.200 23 Y HA -0.066 4.468 4.550 -0.026 0.000 0.290 23 Y C 2.781 178.556 175.900 -0.208 0.000 1.137 23 Y CA 2.197 60.197 58.100 -0.168 0.000 1.163 23 Y CB -0.965 37.303 38.460 -0.321 0.000 0.988 23 Y HN 0.491 nan 8.280 nan 0.000 0.518 24 T N -4.102 110.272 114.554 -0.300 0.000 3.014 24 T HA -0.051 4.283 4.350 -0.027 0.000 0.263 24 T C 1.489 176.052 174.700 -0.227 0.000 1.078 24 T CA 1.327 63.233 62.100 -0.323 0.000 1.135 24 T CB -0.684 68.027 68.868 -0.261 0.000 0.895 24 T HN 0.448 nan 8.240 nan 0.000 0.480 25 T N -1.716 112.722 114.554 -0.194 0.000 3.004 25 T HA 0.222 4.556 4.350 -0.027 0.000 0.266 25 T C 0.637 175.283 174.700 -0.089 0.000 0.986 25 T CA -0.100 61.933 62.100 -0.112 0.000 0.902 25 T CB -0.263 68.556 68.868 -0.083 0.000 1.118 25 T HN 0.258 nan 8.240 nan 0.000 0.522 26 N N 1.552 120.194 118.700 -0.098 0.000 2.725 26 N HA -0.128 4.596 4.740 -0.027 0.000 0.249 26 N C -0.153 175.348 175.510 -0.015 0.000 1.103 26 N CA 1.011 54.032 53.050 -0.048 0.000 0.707 26 N CB -1.567 36.890 38.487 -0.049 0.000 1.043 26 N HN 0.943 nan 8.380 nan 0.000 0.553 27 A N -0.189 122.618 122.820 -0.022 0.000 2.386 27 A HA 0.718 5.022 4.320 -0.027 0.000 0.311 27 A C -0.762 176.840 177.584 0.031 0.000 1.068 27 A CA -0.647 51.396 52.037 0.010 0.000 0.743 27 A CB 1.223 20.214 19.000 -0.015 0.000 1.258 27 A HN 0.139 nan 8.150 nan 0.000 0.429 28 F N 2.989 122.905 119.950 -0.058 0.000 2.408 28 F HA 0.628 5.141 4.527 -0.023 0.000 0.344 28 F C -1.901 173.866 175.800 -0.054 0.000 1.112 28 F CA -1.782 56.181 58.000 -0.063 0.000 1.096 28 F CB 1.007 39.979 39.000 -0.046 0.000 1.129 28 F HN 0.421 nan 8.300 nan 0.000 0.486 29 P HA 0.228 nan 4.420 nan 0.000 0.270 29 P C -0.039 177.178 177.300 -0.139 0.000 1.227 29 P CA -0.189 62.703 63.100 -0.347 0.000 0.788 29 P CB 0.456 31.872 31.700 -0.474 0.000 0.926 30 G N 0.254 109.030 108.800 -0.040 0.000 2.531 30 G HA2 0.098 4.042 3.960 -0.027 0.000 0.253 30 G HA3 0.098 4.042 3.960 -0.027 0.000 0.253 30 G C 0.714 175.620 174.900 0.010 0.000 1.439 30 G CA -0.210 44.909 45.100 0.031 0.000 1.056 30 G HN 0.634 nan 8.290 nan 0.000 0.555 31 E N -1.449 118.766 120.200 0.025 0.000 2.208 31 E HA -0.057 4.277 4.350 -0.027 0.000 0.193 31 E C -0.343 176.143 176.600 -0.191 0.000 0.988 31 E CA 0.488 56.849 56.400 -0.065 0.000 0.828 31 E CB -0.139 29.514 29.700 -0.078 0.000 0.763 31 E HN 0.377 nan 8.360 nan 0.000 0.478 32 Y N 1.045 121.338 120.300 -0.011 0.000 2.350 32 Y HA 0.382 4.916 4.550 -0.026 0.000 0.340 32 Y C 0.103 175.982 175.900 -0.036 0.000 1.006 32 Y CA -0.395 57.697 58.100 -0.014 0.000 1.166 32 Y CB 0.882 39.340 38.460 -0.005 0.000 1.168 32 Y HN -0.046 nan 8.280 nan 0.000 0.502 33 I N 5.810 126.407 120.570 0.045 0.000 2.509 33 I HA 0.377 4.531 4.170 -0.027 0.000 0.293 33 I C -2.220 173.920 176.117 0.037 0.000 1.020 33 I CA -2.407 58.885 61.300 -0.014 0.000 1.088 33 I CB 1.761 39.703 38.000 -0.095 0.000 1.267 33 I HN 0.414 nan 8.210 nan 0.000 0.430 34 P HA 0.032 nan 4.420 nan 0.000 0.264 34 P C 0.885 178.223 177.300 0.063 0.000 1.183 34 P CA -0.068 63.081 63.100 0.082 0.000 0.763 34 P CB 0.513 32.303 31.700 0.149 0.000 0.807 35 T N -0.857 113.740 114.554 0.072 0.000 2.812 35 T HA 0.006 4.340 4.350 -0.027 0.000 0.264 35 T C 0.632 175.376 174.700 0.074 0.000 1.042 35 T CA 0.693 62.831 62.100 0.062 0.000 1.140 35 T CB -0.154 68.753 68.868 0.064 0.000 0.870 35 T HN 0.182 nan 8.240 nan 0.000 0.445 36 V N 1.566 121.538 119.914 0.096 0.000 2.488 36 V HA 0.405 4.509 4.120 -0.027 0.000 0.293 36 V C -0.684 175.512 176.094 0.169 0.000 1.027 36 V CA -1.527 60.844 62.300 0.119 0.000 0.862 36 V CB 1.288 33.170 31.823 0.098 0.000 1.008 36 V HN 0.503 nan 8.190 nan 0.000 0.428 37 F N 3.398 123.352 119.950 0.005 0.000 2.563 37 F HA 0.141 4.654 4.527 -0.024 0.000 0.363 37 F C 0.998 176.814 175.800 0.027 0.000 1.123 37 F CA 0.090 58.089 58.000 -0.001 0.000 1.307 37 F CB 0.606 39.577 39.000 -0.049 0.000 1.115 37 F HN 0.534 nan 8.300 nan 0.000 0.592 38 D N 3.723 123.906 120.400 -0.363 0.000 2.368 38 D HA -0.001 4.623 4.640 -0.027 0.000 0.240 38 D C -0.335 175.794 176.300 -0.285 0.000 1.169 38 D CA 0.041 53.863 54.000 -0.297 0.000 0.906 38 D CB 0.337 40.957 40.800 -0.299 0.000 1.187 38 D HN 0.375 nan 8.370 nan 0.000 0.435 39 N N 0.940 119.429 118.700 -0.352 0.000 2.440 39 N HA 0.027 4.751 4.740 -0.027 0.000 0.265 39 N C -0.702 174.638 175.510 -0.284 0.000 1.239 39 N CA 0.532 53.299 53.050 -0.472 0.000 0.909 39 N CB -0.012 37.968 38.487 -0.844 0.000 1.066 39 N HN 0.325 nan 8.380 nan 0.000 0.474 40 Y N -0.485 119.626 120.300 -0.315 0.000 2.598 40 Y HA 0.494 5.030 4.550 -0.024 0.000 0.340 40 Y C 0.597 176.433 175.900 -0.106 0.000 1.038 40 Y CA -0.837 57.147 58.100 -0.193 0.000 1.100 40 Y CB 1.842 40.237 38.460 -0.108 0.000 1.281 40 Y HN 0.505 nan 8.280 nan 0.000 0.488 41 S N 1.010 116.746 115.700 0.061 0.000 2.588 41 S HA 0.939 5.393 4.470 -0.027 0.000 0.275 41 S C -1.503 173.138 174.600 0.068 0.000 1.130 41 S CA -0.708 57.536 58.200 0.074 0.000 0.855 41 S CB 1.843 65.071 63.200 0.047 0.000 1.116 41 S HN 0.949 nan 8.310 nan 0.000 0.472 42 A N 1.645 124.509 122.820 0.072 0.000 2.401 42 A HA 0.769 5.073 4.320 -0.027 0.000 0.310 42 A C -1.020 176.595 177.584 0.051 0.000 1.075 42 A CA -0.958 51.108 52.037 0.049 0.000 0.746 42 A CB 1.070 20.094 19.000 0.040 0.000 1.277 42 A HN 0.764 nan 8.150 nan 0.000 0.425 43 N N 1.284 120.005 118.700 0.035 0.000 2.521 43 N HA 0.447 5.170 4.740 -0.027 0.000 0.236 43 N C -0.450 175.082 175.510 0.038 0.000 1.067 43 N CA 0.200 53.272 53.050 0.037 0.000 0.939 43 N CB 1.005 39.507 38.487 0.025 0.000 1.201 43 N HN 0.412 nan 8.380 nan 0.000 0.511 49 K N 0.758 121.182 120.400 0.040 0.000 2.760 49 K HA 0.511 4.815 4.320 -0.027 0.000 0.285 49 K C -2.407 174.213 176.600 0.034 0.000 1.016 49 K CA -1.697 54.610 56.287 0.033 0.000 1.087 49 K CB 0.140 32.658 32.500 0.031 0.000 1.427 49 K HN 0.234 nan 8.250 nan 0.000 0.524 50 P HA 0.177 nan 4.420 nan 0.000 0.273 50 P C -0.807 176.516 177.300 0.037 0.000 1.319 50 P CA -0.016 63.102 63.100 0.031 0.000 0.885 50 P CB 0.360 32.076 31.700 0.026 0.000 1.015 51 V N 4.223 124.164 119.914 0.044 0.000 2.733 51 V HA 0.303 4.407 4.120 -0.027 0.000 0.306 51 V C -0.197 175.934 176.094 0.061 0.000 1.084 51 V CA -0.691 61.641 62.300 0.054 0.000 0.905 51 V CB 2.458 34.319 31.823 0.063 0.000 1.010 51 V HN 0.378 nan 8.190 nan 0.000 0.424 52 N N 3.601 122.340 118.700 0.064 0.000 2.437 52 N HA 0.518 5.242 4.740 -0.027 0.000 0.259 52 N C -1.074 174.494 175.510 0.098 0.000 0.983 52 N CA -0.452 52.642 53.050 0.072 0.000 0.937 52 N CB 1.274 39.798 38.487 0.063 0.000 1.122 52 N HN 0.556 nan 8.380 nan 0.000 0.499 53 L N 3.965 125.256 121.223 0.113 0.000 2.255 53 L HA 0.633 4.957 4.340 -0.027 0.000 0.289 53 L C 0.187 177.158 176.870 0.168 0.000 1.046 53 L CA -0.374 54.556 54.840 0.150 0.000 0.816 53 L CB 0.603 42.764 42.059 0.171 0.000 1.197 53 L HN 0.602 nan 8.230 nan 0.000 0.427 54 G N 6.424 115.351 108.800 0.211 0.000 2.322 54 G HA2 0.536 4.480 3.960 -0.027 0.000 0.309 54 G HA3 0.536 4.480 3.960 -0.027 0.000 0.309 54 G C -0.964 174.156 174.900 0.366 0.000 1.121 54 G CA -0.542 44.716 45.100 0.264 0.000 0.886 54 G HN 0.586 nan 8.290 nan 0.000 0.447 55 L N 2.031 123.412 121.223 0.263 0.000 2.313 55 L HA 0.504 4.828 4.340 -0.027 0.000 0.283 55 L C -1.075 175.943 176.870 0.246 0.000 1.013 55 L CA -0.828 54.204 54.840 0.320 0.000 0.816 55 L CB 1.818 44.011 42.059 0.224 0.000 1.236 55 L HN 0.489 nan 8.230 nan 0.000 0.419 56 W N 2.092 123.474 121.300 0.137 0.000 2.538 56 W HA 0.360 5.003 4.660 -0.029 0.000 0.322 56 W C 0.000 176.587 176.519 0.113 0.000 1.028 56 W CA -0.639 56.774 57.345 0.113 0.000 1.228 56 W CB 1.133 30.643 29.460 0.084 0.000 1.356 56 W HN 0.301 nan 8.180 nan 0.000 0.452 57 D N 1.292 121.867 120.400 0.291 0.000 2.354 57 D HA 0.511 5.135 4.640 -0.027 0.000 0.247 57 D C 0.067 176.483 176.300 0.194 0.000 1.138 57 D CA 0.254 54.381 54.000 0.213 0.000 0.958 57 D CB 1.345 42.267 40.800 0.204 0.000 1.144 57 D HN 0.327 nan 8.370 nan 0.000 0.458 58 T N -1.711 112.916 114.554 0.122 0.000 2.901 58 T HA 0.792 5.126 4.350 -0.027 0.000 0.293 58 T C 0.207 174.953 174.700 0.076 0.000 1.084 58 T CA -0.406 61.754 62.100 0.100 0.000 1.008 58 T CB 1.628 70.528 68.868 0.053 0.000 1.170 58 T HN 0.296 nan 8.240 nan 0.000 0.509 59 A N 1.397 124.272 122.820 0.091 0.000 3.334 59 A HA 0.931 5.235 4.320 -0.027 0.000 0.201 59 A C 1.145 178.799 177.584 0.116 0.000 2.125 59 A CA 0.277 52.371 52.037 0.096 0.000 1.573 59 A CB -0.783 18.279 19.000 0.103 0.000 1.197 59 A HN 1.219 nan 8.150 nan 0.000 0.371 60 G N -1.254 107.640 108.800 0.157 0.000 2.736 60 G HA2 0.460 4.404 3.960 -0.027 0.000 0.229 60 G HA3 0.460 4.404 3.960 -0.027 0.000 0.229 60 G C -0.297 174.777 174.900 0.289 0.000 1.380 60 G CA -0.213 45.025 45.100 0.231 0.000 1.040 60 G HN 0.689 nan 8.290 nan 0.000 0.568 61 Q N -0.393 119.605 119.800 0.330 0.000 2.315 61 Q HA 0.037 4.361 4.340 -0.027 0.000 0.289 61 Q C 1.371 177.423 176.000 0.087 0.000 1.044 61 Q CA 0.274 56.232 55.803 0.258 0.000 0.920 61 Q CB 0.910 29.742 28.738 0.157 0.000 1.214 61 Q HN 0.607 nan 8.270 nan 0.000 0.392 62 E N 3.499 123.711 120.200 0.020 0.000 2.114 62 E HA -0.265 4.069 4.350 -0.027 0.000 0.199 62 E C 0.476 176.942 176.600 -0.223 0.000 1.008 62 E CA 2.676 58.989 56.400 -0.146 0.000 0.810 62 E CB 0.009 29.467 29.700 -0.404 0.000 0.739 62 E HN 0.855 nan 8.360 nan 0.000 0.456 63 D N -1.562 118.624 120.400 -0.356 0.000 2.263 63 D HA -0.164 4.460 4.640 -0.027 0.000 0.208 63 D C 0.536 176.568 176.300 -0.447 0.000 0.971 63 D CA 1.032 54.749 54.000 -0.472 0.000 0.867 63 D CB -0.036 40.325 40.800 -0.732 0.000 0.929 63 D HN 0.392 nan 8.370 nan 0.000 0.492 64 Y N -0.452 119.879 120.300 0.051 0.000 2.557 64 Y HA 0.233 4.766 4.550 -0.027 0.000 0.247 64 Y C 0.185 176.117 175.900 0.053 0.000 1.164 64 Y CA -0.816 57.314 58.100 0.050 0.000 1.218 64 Y CB 0.231 38.719 38.460 0.047 0.000 1.210 64 Y HN -0.181 nan 8.280 nan 0.000 0.529 65 D N 1.556 122.029 120.400 0.122 0.000 2.359 65 D HA 0.122 4.746 4.640 -0.027 0.000 0.230 65 D C 1.266 177.615 176.300 0.083 0.000 1.118 65 D CA -0.363 53.700 54.000 0.104 0.000 0.844 65 D CB 0.984 41.838 40.800 0.090 0.000 1.059 65 D HN 0.424 nan 8.370 nan 0.000 0.493 66 R N 2.887 123.436 120.500 0.083 0.000 2.159 66 R HA -0.135 4.189 4.340 -0.027 0.000 0.237 66 R C 1.132 177.465 176.300 0.054 0.000 1.131 66 R CA 0.651 56.788 56.100 0.062 0.000 0.982 66 R CB -0.196 30.135 30.300 0.052 0.000 0.868 66 R HN 0.289 nan 8.270 nan 0.000 0.453 67 L N 0.823 122.091 121.223 0.075 0.000 2.395 67 L HA 0.089 4.413 4.340 -0.027 0.000 0.218 67 L C 0.344 177.290 176.870 0.126 0.000 1.130 67 L CA 0.856 55.753 54.840 0.096 0.000 0.826 67 L CB -0.520 41.611 42.059 0.121 0.000 0.941 67 L HN 0.218 nan 8.230 nan 0.000 0.451 68 R N -1.215 119.351 120.500 0.109 0.000 3.251 68 R HA -0.180 4.144 4.340 -0.027 0.000 0.249 68 R C -1.581 174.792 176.300 0.122 0.000 0.949 68 R CA 0.673 56.846 56.100 0.122 0.000 0.645 68 R CB -2.056 28.391 30.300 0.245 0.000 1.065 68 R HN 0.318 nan 8.270 nan 0.000 0.452 69 P HA -0.160 nan 4.420 nan 0.000 0.218 69 P C 1.472 178.693 177.300 -0.131 0.000 1.149 69 P CA 0.677 63.839 63.100 0.104 0.000 0.817 69 P CB 0.133 31.990 31.700 0.261 0.000 0.785 70 L N -0.359 120.807 121.223 -0.095 0.000 2.217 70 L HA 0.023 4.347 4.340 -0.027 0.000 0.211 70 L C 2.150 178.909 176.870 -0.185 0.000 1.107 70 L CA 1.836 56.593 54.840 -0.138 0.000 0.783 70 L CB -0.932 41.077 42.059 -0.083 0.000 0.919 70 L HN -0.149 nan 8.230 nan 0.000 0.442 71 S N -2.303 113.286 115.700 -0.185 0.000 2.475 71 S HA 0.178 4.632 4.470 -0.027 0.000 0.224 71 S C -0.380 173.920 174.600 -0.500 0.000 1.042 71 S CA 0.065 58.081 58.200 -0.305 0.000 0.935 71 S CB 0.073 63.094 63.200 -0.297 0.000 0.801 71 S HN 0.263 nan 8.310 nan 0.000 0.509 72 Y N 1.834 122.045 120.300 -0.149 0.000 2.346 72 Y HA 0.437 4.971 4.550 -0.027 0.000 0.332 72 Y C -2.516 173.258 175.900 -0.210 0.000 0.985 72 Y CA -2.510 55.520 58.100 -0.116 0.000 1.112 72 Y CB 1.400 39.842 38.460 -0.030 0.000 1.170 72 Y HN 0.022 nan 8.280 nan 0.000 0.447 73 P HA -0.030 nan 4.420 nan 0.000 0.282 73 P C -0.737 176.437 177.300 -0.210 0.000 1.286 73 P CA -0.533 62.535 63.100 -0.054 0.000 0.777 73 P CB 0.696 32.406 31.700 0.016 0.000 1.184 74 Q N -0.386 119.318 119.800 -0.159 0.000 2.286 74 Q HA 0.064 4.388 4.340 -0.027 0.000 0.290 74 Q C -0.540 175.353 176.000 -0.178 0.000 1.049 74 Q CA 0.439 56.140 55.803 -0.170 0.000 0.923 74 Q CB -0.152 28.520 28.738 -0.111 0.000 1.183 74 Q HN 0.312 nan 8.270 nan 0.000 0.383 75 T N 4.441 118.883 114.554 -0.187 0.000 2.869 75 T HA 0.069 4.402 4.350 -0.027 0.000 0.295 75 T C 0.050 174.700 174.700 -0.083 0.000 0.987 75 T CA -0.622 61.380 62.100 -0.163 0.000 1.109 75 T CB 0.719 69.495 68.868 -0.153 0.000 0.932 75 T HN 0.600 nan 8.240 nan 0.000 0.518 76 D N 1.112 121.481 120.400 -0.051 0.000 2.338 76 D HA 0.169 4.793 4.640 -0.027 0.000 0.208 76 D C 0.399 176.701 176.300 0.003 0.000 0.997 76 D CA 0.547 54.538 54.000 -0.014 0.000 0.880 76 D CB 0.713 41.519 40.800 0.008 0.000 0.980 76 D HN 0.287 nan 8.370 nan 0.000 0.509 77 V N -0.006 119.913 119.914 0.008 0.000 3.000 77 V HA 0.364 4.468 4.120 -0.027 0.000 0.300 77 V C -1.671 174.437 176.094 0.024 0.000 1.251 77 V CA -0.470 61.843 62.300 0.021 0.000 0.972 77 V CB 2.351 34.192 31.823 0.030 0.000 1.065 77 V HN -0.105 nan 8.190 nan 0.000 0.431 78 S N 6.225 121.943 115.700 0.030 0.000 2.500 78 S HA 0.702 5.156 4.470 -0.027 0.000 0.301 78 S C -0.830 173.786 174.600 0.027 0.000 1.092 78 S CA -0.561 57.661 58.200 0.037 0.000 1.030 78 S CB 1.513 64.749 63.200 0.060 0.000 1.031 78 S HN 0.665 nan 8.310 nan 0.000 0.483 79 L N 3.678 124.907 121.223 0.010 0.000 2.264 79 L HA 0.495 4.819 4.340 -0.027 0.000 0.287 79 L C -0.601 176.267 176.870 -0.005 0.000 1.039 79 L CA -0.332 54.493 54.840 -0.024 0.000 0.829 79 L CB 0.293 42.299 42.059 -0.088 0.000 1.211 79 L HN 0.515 nan 8.230 nan 0.000 0.427 80 I N 2.819 123.415 120.570 0.044 0.000 2.337 80 I HA 0.181 4.335 4.170 -0.027 0.000 0.291 80 I C -0.127 176.045 176.117 0.092 0.000 1.046 80 I CA -0.087 61.257 61.300 0.073 0.000 1.324 80 I CB 0.987 39.095 38.000 0.179 0.000 1.409 80 I HN 0.619 nan 8.210 nan 0.000 0.494 81 C N 7.014 126.314 119.300 0.001 0.000 2.376 81 C HA 0.710 5.154 4.460 -0.027 0.000 0.335 81 C C -0.180 174.894 174.990 0.139 0.000 1.229 81 C CA -0.624 58.396 59.018 0.004 0.000 1.867 81 C CB 0.458 28.143 27.740 -0.092 0.000 2.319 81 C HN 0.676 nan 8.230 nan 0.000 0.515 82 F N 0.398 120.391 119.950 0.071 0.000 2.613 82 F HA 0.688 5.199 4.527 -0.028 0.000 0.310 82 F C -0.295 175.563 175.800 0.096 0.000 1.085 82 F CA -0.729 57.345 58.000 0.124 0.000 0.945 82 F CB 0.980 40.136 39.000 0.260 0.000 1.298 82 F HN 0.418 nan 8.300 nan 0.000 0.455 83 S N 2.772 118.522 115.700 0.084 0.000 2.505 83 S HA 0.309 4.763 4.470 -0.027 0.000 0.276 83 S C 0.864 175.496 174.600 0.054 0.000 1.274 83 S CA -0.659 57.529 58.200 -0.020 0.000 1.053 83 S CB 0.409 63.643 63.200 0.058 0.000 0.919 83 S HN 0.815 nan 8.310 nan 0.000 0.490 84 L N 4.554 125.717 121.223 -0.100 0.000 2.450 84 L HA -0.025 4.299 4.340 -0.027 0.000 0.224 84 L C 1.525 178.430 176.870 0.057 0.000 1.149 84 L CA 0.618 55.465 54.840 0.013 0.000 0.816 84 L CB -0.306 41.725 42.059 -0.047 0.000 0.932 84 L HN 0.774 nan 8.230 nan 0.000 0.449 85 V N -5.763 114.182 119.914 0.050 0.000 3.214 85 V HA 0.246 4.349 4.120 -0.027 0.000 0.330 85 V C 0.509 176.648 176.094 0.075 0.000 1.403 85 V CA -0.276 62.054 62.300 0.049 0.000 1.143 85 V CB 0.468 32.306 31.823 0.025 0.000 1.098 85 V HN 0.168 nan 8.190 nan 0.000 0.463 86 S N 1.278 117.053 115.700 0.125 0.000 2.539 86 S HA 0.556 5.010 4.470 -0.027 0.000 0.235 86 S C -1.733 172.985 174.600 0.196 0.000 1.326 86 S CA -0.928 57.360 58.200 0.145 0.000 1.183 86 S CB 1.645 64.937 63.200 0.152 0.000 1.073 86 S HN 0.249 nan 8.310 nan 0.000 0.480 87 P HA -0.090 nan 4.420 nan 0.000 0.217 87 P C 1.458 178.874 177.300 0.193 0.000 1.148 87 P CA 1.300 64.503 63.100 0.172 0.000 0.828 87 P CB 0.146 31.913 31.700 0.111 0.000 0.783 88 A N 0.161 123.071 122.820 0.151 0.000 1.908 88 A HA -0.216 4.088 4.320 -0.027 0.000 0.218 88 A C 2.417 180.107 177.584 0.176 0.000 1.181 88 A CA 2.436 54.552 52.037 0.133 0.000 0.627 88 A CB -1.633 17.432 19.000 0.109 0.000 0.818 88 A HN 0.358 nan 8.150 nan 0.000 0.445 89 S N -1.523 114.318 115.700 0.235 0.000 2.402 89 S HA -0.125 4.329 4.470 -0.027 0.000 0.229 89 S C 1.800 176.614 174.600 0.357 0.000 1.021 89 S CA 1.310 59.696 58.200 0.310 0.000 0.974 89 S CB -0.602 62.790 63.200 0.320 0.000 0.800 89 S HN 0.480 nan 8.310 nan 0.000 0.484 90 F N 2.889 122.896 119.950 0.096 0.000 2.113 90 F HA 0.108 4.628 4.527 -0.011 0.000 0.297 90 F C 2.414 178.124 175.800 -0.150 0.000 1.103 90 F CA 1.641 59.498 58.000 -0.238 0.000 1.248 90 F CB -0.766 38.021 39.000 -0.355 0.000 0.999 90 F HN 0.226 nan 8.300 nan 0.000 0.475 91 E N 0.687 120.849 120.200 -0.064 0.000 2.118 91 E HA -0.229 4.105 4.350 -0.027 0.000 0.195 91 E C 1.828 178.360 176.600 -0.114 0.000 0.992 91 E CA 1.561 57.871 56.400 -0.149 0.000 0.804 91 E CB -0.578 29.102 29.700 -0.034 0.000 0.741 91 E HN 0.295 nan 8.360 nan 0.000 0.458 92 N N -0.415 118.289 118.700 0.006 0.000 2.453 92 N HA -0.093 4.631 4.740 -0.027 0.000 0.183 92 N C 1.566 177.113 175.510 0.063 0.000 1.041 92 N CA 0.759 53.822 53.050 0.022 0.000 0.900 92 N CB -0.000 38.577 38.487 0.151 0.000 0.961 92 N HN 0.088 nan 8.380 nan 0.000 0.443 93 V N 1.076 121.048 119.914 0.098 0.000 2.255 93 V HA -0.227 3.877 4.120 -0.027 0.000 0.247 93 V C 2.569 178.681 176.094 0.030 0.000 1.051 93 V CA 1.706 64.082 62.300 0.126 0.000 1.018 93 V CB -0.400 31.374 31.823 -0.082 0.000 0.641 93 V HN 0.326 nan 8.190 nan 0.000 0.445 94 R N 0.111 120.542 120.500 -0.115 0.000 2.062 94 R HA -0.090 4.234 4.340 -0.027 0.000 0.229 94 R C 2.232 178.500 176.300 -0.053 0.000 1.128 94 R CA 1.588 57.645 56.100 -0.070 0.000 0.960 94 R CB -0.395 29.806 30.300 -0.165 0.000 0.855 94 R HN 0.470 nan 8.270 nan 0.000 0.432 95 A N 0.336 123.090 122.820 -0.110 0.000 1.968 95 A HA -0.100 4.204 4.320 -0.027 0.000 0.217 95 A C 1.916 179.375 177.584 -0.209 0.000 1.169 95 A CA 1.414 53.369 52.037 -0.136 0.000 0.638 95 A CB -0.057 18.864 19.000 -0.131 0.000 0.812 95 A HN 0.395 nan 8.150 nan 0.000 0.446 96 K N -2.748 117.464 120.400 -0.314 0.000 2.509 96 K HA 0.083 4.387 4.320 -0.027 0.000 0.205 96 K C 1.595 177.878 176.600 -0.528 0.000 1.336 96 K CA 0.116 56.059 56.287 -0.574 0.000 0.912 96 K CB -0.214 31.705 32.500 -0.967 0.000 1.568 96 K HN 0.408 nan 8.250 nan 0.000 0.475 97 W N 0.351 121.683 121.300 0.054 0.000 2.453 97 W HA -0.066 4.578 4.660 -0.026 0.000 0.289 97 W C 2.091 178.678 176.519 0.114 0.000 1.215 97 W CA 0.543 57.938 57.345 0.083 0.000 1.297 97 W CB -0.359 29.161 29.460 0.100 0.000 1.113 97 W HN 0.237 nan 8.180 nan 0.000 0.551 98 Y N 2.067 122.456 120.300 0.148 0.000 2.145 98 Y HA -0.098 4.437 4.550 -0.025 0.000 0.286 98 Y C -0.807 175.119 175.900 0.043 0.000 1.145 98 Y CA 0.958 59.106 58.100 0.080 0.000 1.148 98 Y CB -1.989 36.484 38.460 0.022 0.000 0.981 98 Y HN -0.206 nan 8.280 nan 0.000 0.507 99 P HA -0.177 nan 4.420 nan 0.000 0.216 99 P C 1.549 178.748 177.300 -0.168 0.000 1.154 99 P CA 2.270 65.165 63.100 -0.342 0.000 0.865 99 P CB 0.001 31.548 31.700 -0.255 0.000 0.789 100 E N -0.646 119.534 120.200 -0.034 0.000 2.051 100 E HA -0.100 4.234 4.350 -0.027 0.000 0.192 100 E C 2.127 178.857 176.600 0.217 0.000 0.991 100 E CA 1.028 57.513 56.400 0.141 0.000 0.799 100 E CB -1.054 28.799 29.700 0.254 0.000 0.748 100 E HN 0.091 nan 8.360 nan 0.000 0.449 101 V N 1.378 121.402 119.914 0.183 0.000 2.427 101 V HA -0.210 3.894 4.120 -0.027 0.000 0.248 101 V C 2.610 178.745 176.094 0.069 0.000 1.051 101 V CA 1.829 64.225 62.300 0.160 0.000 1.048 101 V CB -0.504 31.432 31.823 0.189 0.000 0.666 101 V HN 0.193 nan 8.190 nan 0.000 0.456 102 R N -0.677 119.810 120.500 -0.023 0.000 2.096 102 R HA -0.224 4.100 4.340 -0.027 0.000 0.235 102 R C 2.356 178.595 176.300 -0.101 0.000 1.127 102 R CA 2.050 58.095 56.100 -0.092 0.000 0.968 102 R CB -0.318 29.805 30.300 -0.294 0.000 0.861 102 R HN 0.677 nan 8.270 nan 0.000 0.440 103 H N -0.635 118.302 119.070 -0.222 0.000 2.333 103 H HA -0.038 4.501 4.556 -0.027 0.000 0.302 103 H C 1.567 176.676 175.328 -0.365 0.000 1.075 103 H CA 2.059 57.902 56.048 -0.342 0.000 1.348 103 H CB 0.142 29.593 29.762 -0.518 0.000 1.393 103 H HN 0.309 nan 8.280 nan 0.000 0.509 104 H N -2.049 117.009 119.070 -0.020 0.000 2.547 104 H HA 0.222 4.762 4.556 -0.027 0.000 0.272 104 H C 0.352 175.614 175.328 -0.110 0.000 0.971 104 H CA 0.777 56.779 56.048 -0.075 0.000 1.245 104 H CB 0.401 30.157 29.762 -0.010 0.000 1.440 104 H HN 0.277 nan 8.280 nan 0.000 0.540 105 C N 3.559 122.865 119.300 0.011 0.000 3.359 105 C HA 0.244 4.688 4.460 -0.027 0.000 0.194 105 C C -2.279 172.694 174.990 -0.029 0.000 1.659 105 C CA -1.443 57.563 59.018 -0.020 0.000 1.338 105 C CB 0.426 28.170 27.740 0.008 0.000 2.109 105 C HN 0.200 nan 8.230 nan 0.000 0.518 106 P HA 0.100 nan 4.420 nan 0.000 0.269 106 P C 0.051 177.332 177.300 -0.031 0.000 1.209 106 P CA 1.004 64.070 63.100 -0.056 0.000 0.776 106 P CB 0.294 31.937 31.700 -0.095 0.000 0.876 107 N N -1.932 116.763 118.700 -0.008 0.000 2.747 107 N HA -0.141 4.583 4.740 -0.027 0.000 0.249 107 N C -0.403 175.108 175.510 0.002 0.000 1.107 107 N CA 1.022 54.071 53.050 -0.001 0.000 0.707 107 N CB -1.709 36.770 38.487 -0.014 0.000 1.054 107 N HN 0.725 nan 8.380 nan 0.000 0.555 108 T N -2.735 111.826 114.554 0.011 0.000 2.893 108 T HA 0.642 4.976 4.350 -0.027 0.000 0.291 108 T C -2.822 171.895 174.700 0.029 0.000 1.028 108 T CA -1.727 60.381 62.100 0.013 0.000 0.995 108 T CB 2.760 71.629 68.868 0.002 0.000 1.051 108 T HN -0.159 nan 8.240 nan 0.000 0.470 109 P HA 0.414 nan 4.420 nan 0.000 0.268 109 P C -0.877 176.446 177.300 0.038 0.000 1.205 109 P CA -0.377 62.741 63.100 0.030 0.000 0.771 109 P CB 0.607 32.320 31.700 0.021 0.000 0.858 110 I N 2.825 123.421 120.570 0.044 0.000 2.474 110 I HA 0.381 4.535 4.170 -0.027 0.000 0.294 110 I C 0.326 176.464 176.117 0.036 0.000 1.005 110 I CA -0.944 60.388 61.300 0.053 0.000 1.113 110 I CB 1.633 39.681 38.000 0.081 0.000 1.289 110 I HN 0.140 nan 8.210 nan 0.000 0.436 111 I N 6.385 126.970 120.570 0.026 0.000 2.378 111 I HA 0.277 4.431 4.170 -0.027 0.000 0.291 111 I C -0.694 175.453 176.117 0.050 0.000 0.992 111 I CA -0.789 60.519 61.300 0.014 0.000 1.154 111 I CB 1.837 39.809 38.000 -0.047 0.000 1.315 111 I HN 0.315 nan 8.210 nan 0.000 0.448 112 L N 8.666 129.960 121.223 0.118 0.000 2.276 112 L HA 0.496 4.820 4.340 -0.027 0.000 0.286 112 L C -0.668 176.331 176.870 0.215 0.000 1.061 112 L CA -0.063 54.921 54.840 0.241 0.000 0.807 112 L CB 1.244 43.507 42.059 0.340 0.000 1.177 112 L HN 0.314 nan 8.230 nan 0.000 0.429 113 V N 4.959 124.955 119.914 0.137 0.000 2.443 113 V HA 0.578 4.682 4.120 -0.027 0.000 0.293 113 V C 0.518 176.448 176.094 -0.273 0.000 1.021 113 V CA -0.531 61.704 62.300 -0.109 0.000 0.848 113 V CB 1.389 33.107 31.823 -0.175 0.000 0.998 113 V HN 0.895 nan 8.190 nan 0.000 0.424 114 G N 3.015 111.545 108.800 -0.450 0.000 2.338 114 G HA2 0.544 4.488 3.960 -0.027 0.000 0.295 114 G HA3 0.544 4.488 3.960 -0.027 0.000 0.295 114 G C 0.218 174.816 174.900 -0.502 0.000 1.132 114 G CA 0.005 44.575 45.100 -0.883 0.000 0.922 114 G HN 0.749 nan 8.290 nan 0.000 0.427 115 T N -0.491 113.786 114.554 -0.462 0.000 2.923 115 T HA 0.477 4.810 4.350 -0.027 0.000 0.281 115 T C 0.406 175.007 174.700 -0.166 0.000 0.995 115 T CA -0.773 61.184 62.100 -0.239 0.000 0.985 115 T CB 1.127 69.895 68.868 -0.167 0.000 1.114 115 T HN 0.658 nan 8.240 nan 0.000 0.548 116 K N -0.078 120.266 120.400 -0.094 0.000 3.096 116 K HA -0.162 4.142 4.320 -0.027 0.000 0.266 116 K C 0.689 177.247 176.600 -0.070 0.000 1.043 116 K CA 0.369 56.618 56.287 -0.065 0.000 0.758 116 K CB -1.726 30.751 32.500 -0.039 0.000 1.260 116 K HN 0.485 nan 8.250 nan 0.000 0.481 117 L N 2.220 123.396 121.223 -0.079 0.000 2.081 117 L HA -0.230 4.094 4.340 -0.027 0.000 0.212 117 L C 2.361 179.201 176.870 -0.050 0.000 1.080 117 L CA 2.627 57.430 54.840 -0.062 0.000 0.754 117 L CB -0.400 41.621 42.059 -0.064 0.000 0.893 117 L HN 0.494 nan 8.230 nan 0.000 0.433 118 D N -0.858 119.506 120.400 -0.061 0.000 2.221 118 D HA -0.273 4.351 4.640 -0.027 0.000 0.204 118 D C 1.946 178.215 176.300 -0.051 0.000 0.982 118 D CA 1.653 55.615 54.000 -0.063 0.000 0.857 118 D CB -0.457 40.289 40.800 -0.091 0.000 0.934 118 D HN 0.499 nan 8.370 nan 0.000 0.475 119 L N -0.107 121.089 121.223 -0.045 0.000 2.446 119 L HA 0.104 4.428 4.340 -0.027 0.000 0.219 119 L C 2.814 179.672 176.870 -0.019 0.000 1.116 119 L CA -0.090 54.732 54.840 -0.031 0.000 0.844 119 L CB -0.304 41.740 42.059 -0.024 0.000 0.970 119 L HN -0.056 nan 8.230 nan 0.000 0.457 120 R N 1.370 121.859 120.500 -0.018 0.000 2.193 120 R HA -0.164 4.160 4.340 -0.027 0.000 0.229 120 R C 0.278 176.575 176.300 -0.006 0.000 1.110 120 R CA 1.785 57.882 56.100 -0.007 0.000 0.988 120 R CB 0.006 30.306 30.300 -0.001 0.000 0.871 120 R HN 0.500 nan 8.270 nan 0.000 0.458 121 D N -1.419 118.974 120.400 -0.012 0.000 2.538 121 D HA 0.042 4.666 4.640 -0.027 0.000 0.231 121 D C -0.733 175.558 176.300 -0.015 0.000 1.229 121 D CA -0.470 53.523 54.000 -0.011 0.000 0.828 121 D CB 0.241 41.034 40.800 -0.012 0.000 1.035 121 D HN 0.034 nan 8.370 nan 0.000 0.495 122 D N 1.389 121.779 120.400 -0.016 0.000 2.339 122 D HA 0.034 4.658 4.640 -0.027 0.000 0.256 122 D C 1.621 177.915 176.300 -0.011 0.000 1.214 122 D CA -0.341 53.649 54.000 -0.017 0.000 0.877 122 D CB 1.046 41.833 40.800 -0.021 0.000 1.111 122 D HN 0.092 nan 8.370 nan 0.000 0.478 123 K N 2.828 123.222 120.400 -0.010 0.000 2.034 123 K HA -0.247 4.057 4.320 -0.027 0.000 0.214 123 K C 0.755 177.352 176.600 -0.004 0.000 1.051 123 K CA 1.329 57.612 56.287 -0.006 0.000 0.931 123 K CB -0.218 32.277 32.500 -0.007 0.000 0.715 123 K HN 0.346 nan 8.250 nan 0.000 0.446 124 D N 0.819 121.216 120.400 -0.005 0.000 2.117 124 D HA -0.096 4.528 4.640 -0.027 0.000 0.197 124 D C 2.008 178.308 176.300 0.000 0.000 0.987 124 D CA 1.760 55.758 54.000 -0.002 0.000 0.829 124 D CB -0.588 40.210 40.800 -0.004 0.000 0.961 124 D HN 0.304 nan 8.370 nan 0.000 0.460 125 T N 0.900 115.453 114.554 -0.001 0.000 2.684 125 T HA -0.103 4.231 4.350 -0.027 0.000 0.267 125 T C 2.198 176.901 174.700 0.006 0.000 1.036 125 T CA 0.703 62.805 62.100 0.003 0.000 1.148 125 T CB -0.277 68.591 68.868 -0.000 0.000 0.863 125 T HN 0.161 nan 8.240 nan 0.000 0.436 126 I N 0.777 121.349 120.570 0.003 0.000 2.286 126 I HA -0.149 4.005 4.170 -0.027 0.000 0.248 126 I C 2.734 178.855 176.117 0.007 0.000 1.115 126 I CA 1.216 62.520 61.300 0.005 0.000 1.392 126 I CB -0.295 37.707 38.000 0.003 0.000 1.065 126 I HN 0.203 nan 8.210 nan 0.000 0.418 127 E N 1.436 121.639 120.200 0.005 0.000 2.047 127 E HA -0.216 4.118 4.350 -0.027 0.000 0.191 127 E C 2.124 178.729 176.600 0.008 0.000 0.987 127 E CA 1.462 57.865 56.400 0.006 0.000 0.799 127 E CB -0.019 29.683 29.700 0.004 0.000 0.752 127 E HN 0.039 nan 8.360 nan 0.000 0.449 128 K N 0.253 120.658 120.400 0.009 0.000 2.063 128 K HA -0.100 4.204 4.320 -0.027 0.000 0.208 128 K C 2.272 178.881 176.600 0.015 0.000 1.048 128 K CA 1.163 57.457 56.287 0.011 0.000 0.928 128 K CB -0.630 31.878 32.500 0.012 0.000 0.713 128 K HN 0.276 nan 8.250 nan 0.000 0.442 129 L N 0.798 122.030 121.223 0.016 0.000 2.046 129 L HA -0.179 4.145 4.340 -0.027 0.000 0.208 129 L C 2.668 179.548 176.870 0.017 0.000 1.077 129 L CA 1.346 56.197 54.840 0.019 0.000 0.747 129 L CB -0.362 41.709 42.059 0.020 0.000 0.896 129 L HN 0.201 nan 8.230 nan 0.000 0.432 130 K N 0.495 120.903 120.400 0.013 0.000 2.097 130 K HA -0.208 4.096 4.320 -0.027 0.000 0.206 130 K C 1.864 178.471 176.600 0.011 0.000 1.049 130 K CA 1.470 57.764 56.287 0.011 0.000 0.933 130 K CB 0.025 32.530 32.500 0.009 0.000 0.717 130 K HN 0.347 nan 8.250 nan 0.000 0.442 131 E N 0.182 120.389 120.200 0.011 0.000 2.160 131 E HA -0.154 4.180 4.350 -0.027 0.000 0.195 131 E C 1.023 177.631 176.600 0.013 0.000 0.991 131 E CA 0.970 57.377 56.400 0.011 0.000 0.810 131 E CB 0.192 29.898 29.700 0.010 0.000 0.742 131 E HN 0.129 nan 8.360 nan 0.000 0.466 132 K N 0.422 120.831 120.400 0.015 0.000 2.410 132 K HA 0.084 4.388 4.320 -0.027 0.000 0.200 132 K C -0.096 176.515 176.600 0.018 0.000 1.023 132 K CA 0.005 56.303 56.287 0.017 0.000 1.149 132 K CB 0.598 33.111 32.500 0.022 0.000 0.859 132 K HN -0.056 nan 8.250 nan 0.000 0.514 133 K N 0.292 120.701 120.400 0.016 0.000 3.129 133 K HA -0.181 4.123 4.320 -0.027 0.000 0.273 133 K C -0.145 176.466 176.600 0.018 0.000 1.123 133 K CA 0.592 56.888 56.287 0.015 0.000 0.800 133 K CB -2.475 30.033 32.500 0.014 0.000 1.238 133 K HN 0.255 nan 8.250 nan 0.000 0.492 134 L N -0.961 120.274 121.223 0.020 0.000 2.286 134 L HA 0.647 4.970 4.340 -0.027 0.000 0.265 134 L C 0.486 177.368 176.870 0.020 0.000 1.012 134 L CA -0.876 53.979 54.840 0.024 0.000 0.818 134 L CB 2.207 44.285 42.059 0.031 0.000 1.337 134 L HN 0.053 nan 8.230 nan 0.000 0.438 135 T N 0.050 114.616 114.554 0.020 0.000 2.894 135 T HA 0.517 4.851 4.350 -0.027 0.000 0.309 135 T C -2.739 171.968 174.700 0.010 0.000 1.208 135 T CA -1.222 60.886 62.100 0.013 0.000 1.016 135 T CB 2.089 70.963 68.868 0.009 0.000 1.192 135 T HN 0.212 nan 8.240 nan 0.000 0.491 136 P HA 0.239 nan 4.420 nan 0.000 0.269 136 P C -0.323 176.963 177.300 -0.024 0.000 1.217 136 P CA -0.559 62.544 63.100 0.005 0.000 0.783 136 P CB 0.268 31.973 31.700 0.009 0.000 0.898 137 I N 1.172 121.712 120.570 -0.050 0.000 2.556 137 I HA 0.066 4.220 4.170 -0.027 0.000 0.284 137 I C 1.282 177.352 176.117 -0.079 0.000 1.114 137 I CA 0.294 61.490 61.300 -0.174 0.000 1.418 137 I CB -0.202 37.581 38.000 -0.362 0.000 1.394 137 I HN 0.413 nan 8.210 nan 0.000 0.552 138 T N 2.995 117.497 114.554 -0.087 0.000 2.902 138 T HA 0.206 4.540 4.350 -0.027 0.000 0.280 138 T C 1.129 175.859 174.700 0.050 0.000 0.992 138 T CA -0.340 61.768 62.100 0.014 0.000 1.015 138 T CB 1.129 70.011 68.868 0.023 0.000 1.044 138 T HN 0.517 nan 8.240 nan 0.000 0.520 139 Y N 2.630 122.968 120.300 0.065 0.000 2.081 139 Y HA -0.013 4.525 4.550 -0.021 0.000 0.280 139 Y C -0.813 175.119 175.900 0.053 0.000 1.163 139 Y CA 1.969 60.162 58.100 0.155 0.000 1.135 139 Y CB -1.441 37.107 38.460 0.147 0.000 0.970 139 Y HN 0.522 nan 8.280 nan 0.000 0.498 140 P HA -0.194 nan 4.420 nan 0.000 0.216 140 P C 1.137 178.372 177.300 -0.110 0.000 1.150 140 P CA 2.105 65.221 63.100 0.028 0.000 0.837 140 P CB -0.143 31.599 31.700 0.071 0.000 0.786 141 Q N -0.663 119.069 119.800 -0.113 0.000 2.050 141 Q HA -0.100 4.224 4.340 -0.027 0.000 0.202 141 Q C 2.491 178.377 176.000 -0.190 0.000 0.980 141 Q CA 1.794 57.526 55.803 -0.118 0.000 0.840 141 Q CB -1.091 27.552 28.738 -0.157 0.000 0.898 141 Q HN 0.271 nan 8.270 nan 0.000 0.424 142 G N 0.862 109.380 108.800 -0.470 0.000 2.418 142 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.217 142 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.217 142 G C 1.359 175.545 174.900 -1.189 0.000 1.158 142 G CA 0.610 45.165 45.100 -0.909 0.000 0.771 142 G HN 0.212 nan 8.290 nan 0.000 0.545 143 L N 1.351 121.964 121.223 -1.015 0.000 2.042 143 L HA 0.053 4.376 4.340 -0.027 0.000 0.210 143 L C 3.122 179.824 176.870 -0.281 0.000 1.076 143 L CA 2.140 56.659 54.840 -0.535 0.000 0.749 143 L CB -0.646 41.241 42.059 -0.288 0.000 0.893 143 L HN 0.253 nan 8.230 nan 0.000 0.432 144 A N -1.287 121.403 122.820 -0.217 0.000 1.933 144 A HA -0.256 4.048 4.320 -0.027 0.000 0.218 144 A C 2.300 179.796 177.584 -0.148 0.000 1.175 144 A CA 2.038 53.997 52.037 -0.131 0.000 0.628 144 A CB -0.639 18.313 19.000 -0.081 0.000 0.814 144 A HN 0.517 nan 8.150 nan 0.000 0.444 145 M N 0.273 119.772 119.600 -0.167 0.000 2.117 145 M HA -0.000 4.464 4.480 -0.027 0.000 0.262 145 M C 2.124 178.300 176.300 -0.207 0.000 1.065 145 M CA 1.737 56.904 55.300 -0.221 0.000 1.114 145 M CB -0.583 31.836 32.600 -0.301 0.000 1.361 145 M HN 0.357 nan 8.290 nan 0.000 0.408 146 A N 0.006 122.717 122.820 -0.181 0.000 1.908 146 A HA -0.243 4.060 4.320 -0.027 0.000 0.218 146 A C 2.266 179.779 177.584 -0.119 0.000 1.181 146 A CA 2.212 54.185 52.037 -0.105 0.000 0.627 146 A CB -0.892 18.091 19.000 -0.028 0.000 0.818 146 A HN 0.633 nan 8.150 nan 0.000 0.445 147 K N -0.211 120.120 120.400 -0.115 0.000 2.057 147 K HA -0.213 4.090 4.320 -0.027 0.000 0.207 147 K C 2.094 178.614 176.600 -0.134 0.000 1.049 147 K CA 1.682 57.910 56.287 -0.098 0.000 0.931 147 K CB -0.223 32.232 32.500 -0.074 0.000 0.714 147 K HN 0.619 nan 8.250 nan 0.000 0.440 148 E N 0.921 121.024 120.200 -0.161 0.000 2.085 148 E HA -0.200 4.134 4.350 -0.027 0.000 0.194 148 E C 1.782 178.201 176.600 -0.302 0.000 0.994 148 E CA 1.708 57.997 56.400 -0.186 0.000 0.801 148 E CB -0.205 29.385 29.700 -0.183 0.000 0.743 148 E HN 0.636 nan 8.360 nan 0.000 0.453 149 I N -3.829 116.483 120.570 -0.429 0.000 3.883 149 I HA 0.390 4.544 4.170 -0.027 0.000 0.326 149 I C 1.128 176.895 176.117 -0.583 0.000 1.283 149 I CA 0.481 61.250 61.300 -0.885 0.000 1.161 149 I CB 0.388 37.835 38.000 -0.921 0.000 1.012 149 I HN 0.180 nan 8.210 nan 0.000 0.421 150 G N 1.862 110.497 108.800 -0.276 0.000 2.160 150 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.251 150 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.251 150 G C 0.418 175.271 174.900 -0.078 0.000 1.008 150 G CA 0.095 45.116 45.100 -0.132 0.000 0.724 150 G HN 0.960 nan 8.290 nan 0.000 0.514 151 A N -0.413 122.358 122.820 -0.083 0.000 2.462 151 A HA 0.625 4.928 4.320 -0.027 0.000 0.243 151 A C 1.810 179.396 177.584 0.003 0.000 1.076 151 A CA 0.633 52.660 52.037 -0.018 0.000 0.773 151 A CB 0.675 19.681 19.000 0.009 0.000 1.010 151 A HN 1.636 nan 8.150 nan 0.000 0.493 152 V N -1.472 118.451 119.914 0.016 0.000 2.871 152 V HA 0.186 4.289 4.120 -0.027 0.000 0.256 152 V C 0.459 176.571 176.094 0.030 0.000 1.082 152 V CA 1.031 63.342 62.300 0.018 0.000 1.105 152 V CB -0.810 31.023 31.823 0.016 0.000 0.713 152 V HN 0.615 nan 8.190 nan 0.000 0.473 153 K N -0.349 120.075 120.400 0.040 0.000 2.527 153 K HA 0.433 4.737 4.320 -0.027 0.000 0.260 153 K C -2.037 174.629 176.600 0.110 0.000 0.937 153 K CA -0.461 55.860 56.287 0.057 0.000 0.826 153 K CB 2.543 35.054 32.500 0.017 0.000 1.359 153 K HN 0.209 nan 8.250 nan 0.000 0.434 154 Y N 2.654 122.949 120.300 -0.007 0.000 2.335 154 Y HA 0.594 5.124 4.550 -0.033 0.000 0.338 154 Y C -1.266 174.635 175.900 0.002 0.000 0.977 154 Y CA -0.905 57.182 58.100 -0.022 0.000 1.114 154 Y CB 0.863 39.265 38.460 -0.097 0.000 1.182 154 Y HN 0.467 nan 8.280 nan 0.000 0.463 155 L N 5.762 126.602 121.223 -0.639 0.000 2.422 155 L HA 0.534 4.858 4.340 -0.027 0.000 0.264 155 L C -0.932 175.540 176.870 -0.663 0.000 0.984 155 L CA -0.889 53.644 54.840 -0.513 0.000 0.819 155 L CB 2.644 44.539 42.059 -0.273 0.000 1.330 155 L HN 0.583 nan 8.230 nan 0.000 0.410 156 E N 1.490 121.432 120.200 -0.430 0.000 2.195 156 E HA 0.636 4.970 4.350 -0.027 0.000 0.271 156 E C -1.142 175.345 176.600 -0.188 0.000 0.923 156 E CA -0.630 55.589 56.400 -0.301 0.000 0.790 156 E CB 2.527 32.139 29.700 -0.146 0.000 1.155 156 E HN 0.676 nan 8.360 nan 0.000 0.402 157 C N -0.186 119.012 119.300 -0.171 0.000 3.288 157 C HA 0.783 5.227 4.460 -0.027 0.000 0.318 157 C C -0.656 174.280 174.990 -0.090 0.000 1.356 157 C CA -0.900 58.049 59.018 -0.115 0.000 1.359 157 C CB 1.356 29.025 27.740 -0.118 0.000 1.688 157 C HN 0.607 nan 8.230 nan 0.000 0.467 158 S N 0.289 115.955 115.700 -0.057 0.000 2.596 158 S HA 0.637 5.091 4.470 -0.027 0.000 0.318 158 S C 0.804 175.400 174.600 -0.006 0.000 1.097 158 S CA 0.277 58.449 58.200 -0.047 0.000 1.080 158 S CB 1.325 64.484 63.200 -0.068 0.000 0.991 158 S HN 1.913 nan 8.310 nan 0.000 0.471 159 A N 5.412 128.258 122.820 0.043 0.000 1.972 159 A HA 0.036 4.340 4.320 -0.027 0.000 0.219 159 A C 1.924 179.581 177.584 0.121 0.000 1.169 159 A CA 0.979 53.105 52.037 0.147 0.000 0.635 159 A CB -0.596 18.558 19.000 0.256 0.000 0.810 159 A HN 0.830 nan 8.150 nan 0.000 0.446 160 L N -0.063 121.073 121.223 -0.146 0.000 2.027 160 L HA -0.123 4.201 4.340 -0.027 0.000 0.206 160 L C 2.641 179.361 176.870 -0.250 0.000 1.074 160 L CA 2.319 56.825 54.840 -0.556 0.000 0.745 160 L CB -0.455 41.170 42.059 -0.723 0.000 0.898 160 L HN 0.632 nan 8.230 nan 0.000 0.433 161 T N -4.527 109.939 114.554 -0.148 0.000 3.060 161 T HA 0.055 4.389 4.350 -0.027 0.000 0.249 161 T C 0.976 175.656 174.700 -0.033 0.000 1.079 161 T CA 0.088 62.135 62.100 -0.088 0.000 1.013 161 T CB 0.340 69.159 68.868 -0.082 0.000 0.975 161 T HN 0.498 nan 8.240 nan 0.000 0.518 162 Q N -0.416 119.380 119.800 -0.007 0.000 2.362 162 Q HA -0.196 4.128 4.340 -0.027 0.000 0.220 162 Q C 0.269 176.283 176.000 0.024 0.000 0.713 162 Q CA 0.537 56.361 55.803 0.035 0.000 1.345 162 Q CB -1.514 27.254 28.738 0.050 0.000 1.570 162 Q HN 0.613 nan 8.270 nan 0.000 0.701 163 R N 0.390 120.887 120.500 -0.006 0.000 2.480 163 R HA 0.155 4.479 4.340 -0.027 0.000 0.303 163 R C 1.359 177.647 176.300 -0.019 0.000 0.985 163 R CA 1.522 57.612 56.100 -0.015 0.000 1.051 163 R CB -0.112 30.169 30.300 -0.032 0.000 0.935 163 R HN 0.427 nan 8.270 nan 0.000 0.410 164 G N 3.355 112.146 108.800 -0.015 0.000 2.184 164 G HA2 -0.323 3.621 3.960 -0.027 0.000 0.264 164 G HA3 -0.323 3.621 3.960 -0.027 0.000 0.264 164 G C 0.462 175.343 174.900 -0.032 0.000 0.975 164 G CA 0.383 45.462 45.100 -0.034 0.000 0.642 164 G HN 0.572 nan 8.290 nan 0.000 0.536 165 L N 0.884 122.121 121.223 0.024 0.000 2.044 165 L HA 0.279 4.603 4.340 -0.027 0.000 0.205 165 L C 2.654 179.584 176.870 0.099 0.000 1.075 165 L CA 3.014 57.896 54.840 0.069 0.000 0.747 165 L CB -0.496 41.660 42.059 0.161 0.000 0.903 165 L HN 0.343 nan 8.230 nan 0.000 0.435 166 K N -1.342 119.161 120.400 0.172 0.000 2.063 166 K HA -0.187 4.117 4.320 -0.027 0.000 0.208 166 K C 1.824 178.478 176.600 0.090 0.000 1.048 166 K CA 1.962 58.388 56.287 0.231 0.000 0.928 166 K CB -0.186 32.445 32.500 0.219 0.000 0.713 166 K HN 0.389 nan 8.250 nan 0.000 0.442 167 T N 0.753 115.317 114.554 0.017 0.000 2.788 167 T HA -0.111 4.223 4.350 -0.027 0.000 0.268 167 T C 1.843 176.474 174.700 -0.115 0.000 1.044 167 T CA 1.312 63.394 62.100 -0.031 0.000 1.139 167 T CB -0.151 68.693 68.868 -0.039 0.000 0.867 167 T HN 0.014 nan 8.240 nan 0.000 0.454 168 V N 0.858 120.633 119.914 -0.232 0.000 2.282 168 V HA -0.183 3.920 4.120 -0.027 0.000 0.249 168 V C 2.074 177.840 176.094 -0.546 0.000 1.057 168 V CA 1.844 63.865 62.300 -0.464 0.000 1.032 168 V CB -0.719 30.666 31.823 -0.729 0.000 0.645 168 V HN 0.453 nan 8.190 nan 0.000 0.447 169 F N -0.152 119.625 119.950 -0.288 0.000 2.416 169 F HA -0.003 4.510 4.527 -0.024 0.000 0.296 169 F C 2.187 177.935 175.800 -0.088 0.000 1.099 169 F CA 0.915 58.759 58.000 -0.261 0.000 1.427 169 F CB -0.534 38.101 39.000 -0.609 0.000 1.079 169 F HN 0.165 nan 8.300 nan 0.000 0.536 170 D N 0.347 120.798 120.400 0.085 0.000 2.117 170 D HA -0.135 4.488 4.640 -0.027 0.000 0.197 170 D C 2.102 178.421 176.300 0.032 0.000 0.987 170 D CA 1.153 55.200 54.000 0.078 0.000 0.829 170 D CB -0.246 40.596 40.800 0.069 0.000 0.961 170 D HN 0.209 nan 8.370 nan 0.000 0.460 171 E N 0.586 120.776 120.200 -0.018 0.000 2.150 171 E HA -0.054 4.280 4.350 -0.027 0.000 0.193 171 E C 2.060 178.647 176.600 -0.022 0.000 0.985 171 E CA 0.567 56.952 56.400 -0.026 0.000 0.814 171 E CB -0.176 29.492 29.700 -0.054 0.000 0.752 171 E HN 0.202 nan 8.360 nan 0.000 0.466 172 A N 1.400 124.198 122.820 -0.038 0.000 1.883 172 A HA -0.171 4.132 4.320 -0.027 0.000 0.217 172 A C 2.323 179.931 177.584 0.040 0.000 1.186 172 A CA 1.214 53.247 52.037 -0.006 0.000 0.624 172 A CB -0.667 18.335 19.000 0.004 0.000 0.822 172 A HN 0.169 nan 8.150 nan 0.000 0.444 173 I N -1.064 119.544 120.570 0.064 0.000 2.179 173 I HA -0.262 3.892 4.170 -0.027 0.000 0.242 173 I C 2.772 178.919 176.117 0.048 0.000 1.088 173 I CA 1.407 62.749 61.300 0.071 0.000 1.357 173 I CB -0.358 37.695 38.000 0.089 0.000 1.051 173 I HN 0.274 nan 8.210 nan 0.000 0.409 174 R N 0.682 121.205 120.500 0.039 0.000 2.120 174 R HA -0.138 4.186 4.340 -0.027 0.000 0.234 174 R C 2.400 178.715 176.300 0.024 0.000 1.123 174 R CA 1.367 57.485 56.100 0.030 0.000 0.975 174 R CB -0.430 29.884 30.300 0.024 0.000 0.866 174 R HN 0.383 nan 8.270 nan 0.000 0.446 175 A N 0.383 123.215 122.820 0.021 0.000 2.019 175 A HA -0.100 4.204 4.320 -0.027 0.000 0.219 175 A C 2.192 179.789 177.584 0.021 0.000 1.164 175 A CA 1.318 53.366 52.037 0.018 0.000 0.644 175 A CB -0.116 18.892 19.000 0.014 0.000 0.805 175 A HN 0.128 nan 8.150 nan 0.000 0.449 176 V N -0.651 119.279 119.914 0.027 0.000 2.575 176 V HA -0.029 4.075 4.120 -0.027 0.000 0.242 176 V C 2.366 178.476 176.094 0.027 0.000 1.045 176 V CA 1.123 63.440 62.300 0.028 0.000 1.065 176 V CB -0.432 31.412 31.823 0.035 0.000 0.717 176 V HN 0.511 nan 8.190 nan 0.000 0.467 177 L N -0.448 120.793 121.223 0.030 0.000 2.162 177 L HA -0.005 4.319 4.340 -0.027 0.000 0.205 177 L C 0.968 177.852 176.870 0.023 0.000 1.086 177 L CA 0.917 55.774 54.840 0.028 0.000 0.778 177 L CB -0.144 41.935 42.059 0.033 0.000 0.928 177 L HN 0.397 nan 8.230 nan 0.000 0.446 178 C N 0.404 119.717 119.300 0.023 0.000 3.163 178 C HA 0.340 4.784 4.460 -0.027 0.000 0.228 178 C C -1.440 173.560 174.990 0.017 0.000 1.593 178 C CA -1.683 57.347 59.018 0.019 0.000 1.489 178 C CB -1.120 26.633 27.740 0.020 0.000 2.294 178 C HN 0.242 nan 8.230 nan 0.000 0.508 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.109 63.100 0.015 0.000 0.800 179 P CB 0.000 31.708 31.700 0.013 0.000 0.726