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 1prt_1_B DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPQEQI TQHGSPYGRc ANKTRALTVA ELRGSGDLQE YLRHVTRGWS DATA SEQUENCE IFALYDGTYL GGEYGGVIKD GTPGGAFDLK TTFcIMTTRN TGQPATDHYY DATA SEQUENCE SNVTATRLLS STNSRLcAVF VRSGQPVIGA cTSPYDGKYW SMYSRLRKML DATA SEQUENCE YLIYVAGISV RVHVSKEEQY YDYEDATFET YALTGISIcN PGSSLc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 4 G C 0.000 174.890 174.900 -0.017 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 I N 0.204 120.758 120.570 -0.026 0.000 2.957 5 I HA 0.496 4.672 4.170 0.011 0.000 0.310 5 I C -0.003 176.083 176.117 -0.052 0.000 1.063 5 I CA -1.477 59.792 61.300 -0.052 0.000 1.033 5 I CB 2.710 40.688 38.000 -0.036 0.000 1.230 5 I HN -0.060 nan 8.210 nan 0.000 0.447 6 V N 5.147 125.015 119.914 -0.077 0.000 2.406 6 V HA 0.235 4.361 4.120 0.011 0.000 0.272 6 V C -0.164 175.924 176.094 -0.011 0.000 1.043 6 V CA -0.256 62.021 62.300 -0.038 0.000 0.915 6 V CB 1.075 32.860 31.823 -0.062 0.000 0.988 6 V HN 0.302 nan 8.190 nan 0.000 0.466 7 I N 8.568 129.129 120.570 -0.015 0.000 2.321 7 I HA 0.397 4.573 4.170 0.011 0.000 0.291 7 I C -2.114 173.930 176.117 -0.122 0.000 0.998 7 I CA -2.004 59.261 61.300 -0.059 0.000 1.227 7 I CB 1.574 39.537 38.000 -0.062 0.000 1.368 7 I HN 0.471 nan 8.210 nan 0.000 0.466 8 P HA 0.208 nan 4.420 nan 0.000 0.271 8 P C -2.482 174.593 177.300 -0.375 0.000 1.220 8 P CA -0.973 61.794 63.100 -0.555 0.000 0.768 8 P CB -0.137 31.192 31.700 -0.617 0.000 0.848 9 P HA -0.028 nan 4.420 nan 0.000 0.268 9 P C 1.084 178.235 177.300 -0.249 0.000 1.208 9 P CA -0.033 62.935 63.100 -0.220 0.000 0.777 9 P CB 0.456 32.062 31.700 -0.156 0.000 0.875 10 Q N 2.044 121.717 119.800 -0.212 0.000 2.152 10 Q HA -0.256 4.090 4.340 0.011 0.000 0.206 10 Q C 1.443 177.261 176.000 -0.304 0.000 0.985 10 Q CA 1.610 57.255 55.803 -0.264 0.000 0.863 10 Q CB -0.017 28.590 28.738 -0.217 0.000 0.904 10 Q HN 0.487 nan 8.270 nan 0.000 0.422 11 E N -0.387 119.677 120.200 -0.228 0.000 2.478 11 E HA -0.146 4.211 4.350 0.011 0.000 0.198 11 E C 0.495 176.974 176.600 -0.202 0.000 1.046 11 E CA 0.412 56.690 56.400 -0.204 0.000 0.870 11 E CB -0.001 29.621 29.700 -0.131 0.000 0.818 11 E HN 0.323 nan 8.360 nan 0.000 0.527 12 Q N 0.876 120.531 119.800 -0.242 0.000 2.404 12 Q HA 0.327 4.674 4.340 0.011 0.000 0.272 12 Q C -0.231 175.633 176.000 -0.226 0.000 0.939 12 Q CA 0.057 55.719 55.803 -0.234 0.000 0.945 12 Q CB -0.554 27.952 28.738 -0.386 0.000 1.195 12 Q HN 0.389 nan 8.270 nan 0.000 0.415 13 I N -0.090 120.339 120.570 -0.235 0.000 2.619 13 I HA 0.213 4.390 4.170 0.011 0.000 0.292 13 I C -0.166 175.846 176.117 -0.176 0.000 1.100 13 I CA -0.635 60.520 61.300 -0.241 0.000 1.043 13 I CB 1.986 39.751 38.000 -0.392 0.000 1.239 13 I HN 0.043 nan 8.210 nan 0.000 0.420 14 T N 2.769 117.266 114.554 -0.095 0.000 2.926 14 T HA 0.130 4.487 4.350 0.011 0.000 0.307 14 T C 0.903 175.590 174.700 -0.022 0.000 1.059 14 T CA -0.123 61.962 62.100 -0.025 0.000 1.122 14 T CB 1.202 70.094 68.868 0.042 0.000 0.972 14 T HN 0.774 nan 8.240 nan 0.000 0.545 15 Q N 2.089 121.888 119.800 -0.003 0.000 1.990 15 Q HA -0.087 4.260 4.340 0.011 0.000 0.200 15 Q C 0.122 176.075 176.000 -0.079 0.000 0.980 15 Q CA 1.121 56.899 55.803 -0.042 0.000 0.832 15 Q CB -0.451 28.263 28.738 -0.040 0.000 0.897 15 Q HN 0.867 nan 8.270 nan 0.000 0.427 16 H N 0.111 119.235 119.070 0.090 0.000 2.459 16 H HA 0.515 5.078 4.556 0.011 0.000 0.332 16 H C -0.029 175.375 175.328 0.127 0.000 1.094 16 H CA -0.252 55.865 56.048 0.115 0.000 1.224 16 H CB 1.777 31.583 29.762 0.073 0.000 1.449 16 H HN 0.431 nan 8.280 nan 0.000 0.484 17 G N 1.392 110.380 108.800 0.313 0.000 2.683 17 G HA2 0.259 4.226 3.960 0.011 0.000 0.260 17 G HA3 0.259 4.226 3.960 0.011 0.000 0.260 17 G C -0.422 174.551 174.900 0.120 0.000 1.238 17 G CA -0.503 44.751 45.100 0.257 0.000 0.934 17 G HN 0.554 nan 8.290 nan 0.000 0.534 18 S N 0.869 116.589 115.700 0.034 0.000 2.621 18 S HA 0.661 5.138 4.470 0.011 0.000 0.302 18 S C -2.430 172.082 174.600 -0.146 0.000 1.093 18 S CA -0.858 57.316 58.200 -0.043 0.000 1.017 18 S CB 2.509 65.689 63.200 -0.033 0.000 1.077 18 S HN 0.573 nan 8.310 nan 0.000 0.517 19 P HA 0.277 nan 4.420 nan 0.000 0.282 19 P C -0.983 176.084 177.300 -0.389 0.000 1.259 19 P CA -0.292 62.500 63.100 -0.513 0.000 0.826 19 P CB 0.047 31.193 31.700 -0.923 0.000 1.064 20 Y N -0.727 119.525 120.300 -0.079 0.000 3.617 20 Y HA -0.228 4.328 4.550 0.011 0.000 0.215 20 Y C 1.450 177.273 175.900 -0.129 0.000 1.178 20 Y CA 0.665 58.730 58.100 -0.058 0.000 1.517 20 Y CB -3.084 35.361 38.460 -0.025 0.000 1.457 20 Y HN 0.783 nan 8.280 nan 0.000 0.615 21 G N -0.671 107.990 108.800 -0.233 0.000 2.186 21 G HA2 -0.415 3.552 3.960 0.011 0.000 0.266 21 G HA3 -0.415 3.552 3.960 0.011 0.000 0.266 21 G C 0.532 175.156 174.900 -0.459 0.000 0.982 21 G CA 0.260 44.870 45.100 -0.816 0.000 0.670 21 G HN 0.509 nan 8.290 nan 0.000 0.533 22 R N 0.601 121.027 120.500 -0.124 0.000 3.235 22 R HA 0.349 4.695 4.340 0.011 0.000 0.232 22 R C 0.418 176.696 176.300 -0.037 0.000 1.475 22 R CA -0.335 55.753 56.100 -0.020 0.000 1.405 22 R CB -1.314 29.048 30.300 0.104 0.000 1.266 22 R HN 0.309 nan 8.270 nan 0.000 0.650 23 c N 2.218 120.775 118.600 -0.071 0.000 2.642 23 c HA 0.224 4.800 4.570 0.011 0.000 0.420 23 c C 1.444 175.528 174.090 -0.009 0.000 1.349 23 c CA -0.458 55.851 56.329 -0.033 0.000 1.821 23 c CB -0.212 42.286 42.510 -0.020 0.000 2.637 23 c HN 0.760 nan 8.230 nan 0.000 0.605 24 A N 4.710 127.530 122.820 -0.001 0.000 2.455 24 A HA 0.185 4.511 4.320 0.011 0.000 0.244 24 A C 0.539 178.115 177.584 -0.015 0.000 1.099 24 A CA -0.054 51.980 52.037 -0.004 0.000 0.786 24 A CB 0.117 19.118 19.000 0.001 0.000 1.051 24 A HN 0.932 nan 8.150 nan 0.000 0.508 25 N N 0.535 119.217 118.700 -0.029 0.000 2.395 25 N HA 0.110 4.857 4.740 0.011 0.000 0.246 25 N C 0.356 175.841 175.510 -0.041 0.000 1.246 25 N CA 0.715 53.734 53.050 -0.051 0.000 0.879 25 N CB 0.324 38.760 38.487 -0.086 0.000 1.098 25 N HN 0.641 nan 8.380 nan 0.000 0.444 26 K N -2.970 117.405 120.400 -0.042 0.000 3.553 26 K HA -0.185 4.141 4.320 0.011 0.000 0.303 26 K C 0.116 176.724 176.600 0.013 0.000 1.327 26 K CA 1.405 57.684 56.287 -0.014 0.000 0.983 26 K CB -1.798 30.695 32.500 -0.013 0.000 1.275 26 K HN 0.853 nan 8.250 nan 0.000 0.453 27 T N -1.383 113.174 114.554 0.005 0.000 2.907 27 T HA 0.741 5.098 4.350 0.011 0.000 0.290 27 T C -0.969 173.737 174.700 0.010 0.000 1.066 27 T CA -0.939 61.170 62.100 0.014 0.000 1.012 27 T CB 2.946 71.820 68.868 0.011 0.000 1.184 27 T HN 0.293 nan 8.240 nan 0.000 0.522 28 R N 0.595 121.105 120.500 0.016 0.000 2.634 28 R HA 0.609 4.956 4.340 0.011 0.000 0.263 28 R C -1.083 175.239 176.300 0.037 0.000 1.060 28 R CA -0.378 55.732 56.100 0.017 0.000 0.898 28 R CB 1.347 31.647 30.300 -0.001 0.000 1.253 28 R HN 1.119 nan 8.270 nan 0.000 0.461 29 A N 3.095 125.958 122.820 0.071 0.000 2.565 29 A HA 0.183 4.510 4.320 0.011 0.000 0.237 29 A C 0.082 177.749 177.584 0.140 0.000 1.053 29 A CA -0.190 51.931 52.037 0.140 0.000 0.755 29 A CB -0.060 19.108 19.000 0.280 0.000 0.980 29 A HN 0.583 nan 8.150 nan 0.000 0.506 30 L N 3.289 124.602 121.223 0.151 0.000 2.397 30 L HA 0.479 4.825 4.340 0.011 0.000 0.271 30 L C 1.040 178.012 176.870 0.170 0.000 1.148 30 L CA 0.756 55.658 54.840 0.104 0.000 0.825 30 L CB 0.795 42.890 42.059 0.059 0.000 1.117 30 L HN 0.905 nan 8.230 nan 0.000 0.456 31 T N 1.300 115.931 114.554 0.129 0.000 2.849 31 T HA 0.346 4.703 4.350 0.011 0.000 0.276 31 T C 1.157 175.935 174.700 0.130 0.000 0.971 31 T CA -0.270 61.942 62.100 0.187 0.000 0.949 31 T CB 0.974 69.942 68.868 0.166 0.000 1.093 31 T HN 0.383 nan 8.240 nan 0.000 0.545 32 V N 1.138 121.135 119.914 0.137 0.000 2.255 32 V HA 0.000 4.127 4.120 0.011 0.000 0.243 32 V C 3.099 179.234 176.094 0.068 0.000 1.038 32 V CA 2.228 64.589 62.300 0.102 0.000 1.008 32 V CB -1.440 30.441 31.823 0.098 0.000 0.645 32 V HN 1.079 nan 8.190 nan 0.000 0.449 33 A N -0.869 121.991 122.820 0.067 0.000 2.024 33 A HA -0.254 4.073 4.320 0.011 0.000 0.220 33 A C 2.093 179.689 177.584 0.020 0.000 1.164 33 A CA 2.005 54.067 52.037 0.042 0.000 0.643 33 A CB -0.433 18.593 19.000 0.043 0.000 0.806 33 A HN 0.674 nan 8.150 nan 0.000 0.451 34 E N -1.057 119.154 120.200 0.019 0.000 2.051 34 E HA -0.089 4.268 4.350 0.011 0.000 0.189 34 E C 1.947 178.522 176.600 -0.040 0.000 0.979 34 E CA 0.999 57.390 56.400 -0.015 0.000 0.803 34 E CB -0.178 29.510 29.700 -0.020 0.000 0.761 34 E HN 0.514 nan 8.360 nan 0.000 0.451 35 L N 1.335 122.537 121.223 -0.035 0.000 2.056 35 L HA -0.091 4.255 4.340 0.011 0.000 0.207 35 L C 2.221 179.061 176.870 -0.050 0.000 1.078 35 L CA 1.655 56.448 54.840 -0.079 0.000 0.749 35 L CB -0.240 41.761 42.059 -0.098 0.000 0.901 35 L HN -0.115 nan 8.230 nan 0.000 0.433 36 R N -0.649 119.847 120.500 -0.006 0.000 2.355 36 R HA -0.072 4.274 4.340 0.011 0.000 0.219 36 R C 1.222 177.523 176.300 0.002 0.000 1.107 36 R CA 1.035 57.143 56.100 0.014 0.000 1.021 36 R CB -0.356 29.965 30.300 0.036 0.000 0.852 36 R HN 0.544 nan 8.270 nan 0.000 0.475 37 G N -1.089 107.702 108.800 -0.015 0.000 3.735 37 G HA2 0.049 4.015 3.960 0.011 0.000 0.283 37 G HA3 0.049 4.015 3.960 0.011 0.000 0.283 37 G C -0.725 174.154 174.900 -0.035 0.000 1.007 37 G CA -0.260 44.829 45.100 -0.018 0.000 0.821 37 G HN 0.154 nan 8.290 nan 0.000 0.505 38 S N -0.034 115.636 115.700 -0.050 0.000 2.667 38 S HA 0.520 4.997 4.470 0.011 0.000 0.304 38 S C 1.576 176.141 174.600 -0.059 0.000 1.135 38 S CA 0.151 58.310 58.200 -0.068 0.000 1.125 38 S CB 0.819 63.956 63.200 -0.106 0.000 0.996 38 S HN 0.241 nan 8.310 nan 0.000 0.474 39 G N 3.556 112.330 108.800 -0.043 0.000 2.446 39 G HA2 -0.195 3.772 3.960 0.011 0.000 0.217 39 G HA3 -0.195 3.772 3.960 0.011 0.000 0.217 39 G C 0.796 175.673 174.900 -0.039 0.000 1.168 39 G CA 1.238 46.319 45.100 -0.032 0.000 0.771 39 G HN 0.706 nan 8.290 nan 0.000 0.551 40 D N 0.046 120.415 120.400 -0.052 0.000 2.123 40 D HA -0.101 4.546 4.640 0.011 0.000 0.196 40 D C 2.291 178.560 176.300 -0.052 0.000 0.992 40 D CA 0.473 54.441 54.000 -0.054 0.000 0.833 40 D CB -0.151 40.601 40.800 -0.079 0.000 0.954 40 D HN 0.175 nan 8.370 nan 0.000 0.455 41 L N 0.563 121.726 121.223 -0.100 0.000 2.027 41 L HA -0.125 4.221 4.340 0.011 0.000 0.206 41 L C 2.202 179.002 176.870 -0.116 0.000 1.074 41 L CA 1.667 56.421 54.840 -0.143 0.000 0.745 41 L CB -0.772 41.163 42.059 -0.208 0.000 0.898 41 L HN 0.056 nan 8.230 nan 0.000 0.433 42 Q N -1.019 118.717 119.800 -0.106 0.000 2.030 42 Q HA -0.279 4.068 4.340 0.011 0.000 0.204 42 Q C 2.120 178.115 176.000 -0.008 0.000 0.986 42 Q CA 1.863 57.619 55.803 -0.077 0.000 0.843 42 Q CB -0.178 28.551 28.738 -0.016 0.000 0.904 42 Q HN 0.388 nan 8.270 nan 0.000 0.420 43 E N 0.318 120.522 120.200 0.007 0.000 2.035 43 E HA -0.266 4.091 4.350 0.011 0.000 0.204 43 E C 1.680 178.299 176.600 0.031 0.000 1.025 43 E CA 1.658 58.069 56.400 0.019 0.000 0.835 43 E CB -0.517 29.184 29.700 0.001 0.000 0.764 43 E HN 0.403 nan 8.360 nan 0.000 0.457 44 Y N 0.625 120.873 120.300 -0.087 0.000 2.096 44 Y HA -0.314 4.243 4.550 0.011 0.000 0.278 44 Y C 1.941 177.790 175.900 -0.085 0.000 1.192 44 Y CA 2.266 60.311 58.100 -0.091 0.000 1.143 44 Y CB -0.405 37.958 38.460 -0.162 0.000 0.963 44 Y HN 0.097 nan 8.280 nan 0.000 0.505 45 L N -0.437 120.725 121.223 -0.103 0.000 1.994 45 L HA -0.235 4.112 4.340 0.011 0.000 0.208 45 L C 2.687 179.535 176.870 -0.037 0.000 1.071 45 L CA 1.734 56.472 54.840 -0.170 0.000 0.745 45 L CB -0.608 41.283 42.059 -0.279 0.000 0.892 45 L HN 0.114 nan 8.230 nan 0.000 0.431 46 R N -1.077 119.462 120.500 0.064 0.000 2.117 46 R HA -0.212 4.135 4.340 0.011 0.000 0.243 46 R C 2.181 178.483 176.300 0.004 0.000 1.143 46 R CA 1.312 57.453 56.100 0.069 0.000 0.968 46 R CB -0.481 29.867 30.300 0.079 0.000 0.863 46 R HN 0.421 nan 8.270 nan 0.000 0.444 47 H N -0.588 118.402 119.070 -0.134 0.000 2.543 47 H HA 0.068 4.631 4.556 0.011 0.000 0.269 47 H C 0.361 175.554 175.328 -0.226 0.000 1.005 47 H CA 0.607 56.559 56.048 -0.160 0.000 1.146 47 H CB 0.605 30.273 29.762 -0.157 0.000 1.353 47 H HN 0.010 nan 8.280 nan 0.000 0.595 48 V N 0.682 120.414 119.914 -0.304 0.000 3.486 48 V HA 0.115 4.242 4.120 0.011 0.000 0.335 48 V C -0.482 175.510 176.094 -0.169 0.000 1.506 48 V CA 0.104 62.204 62.300 -0.334 0.000 1.206 48 V CB 0.891 32.393 31.823 -0.535 0.000 1.049 48 V HN 0.210 nan 8.190 nan 0.000 0.502 49 T N 4.440 118.944 114.554 -0.084 0.000 2.842 49 T HA 0.533 4.889 4.350 0.011 0.000 0.308 49 T C -0.332 174.403 174.700 0.058 0.000 1.041 49 T CA -0.464 61.668 62.100 0.053 0.000 0.964 49 T CB 0.580 69.508 68.868 0.101 0.000 0.972 49 T HN 0.268 nan 8.240 nan 0.000 0.460 50 R N 1.947 122.497 120.500 0.083 0.000 2.598 50 R HA 0.826 5.172 4.340 0.011 0.000 0.279 50 R C 0.786 177.107 176.300 0.035 0.000 0.984 50 R CA -0.603 55.507 56.100 0.016 0.000 0.999 50 R CB 0.688 30.983 30.300 -0.008 0.000 1.114 50 R HN 0.878 nan 8.270 nan 0.000 0.493 51 G N 0.772 109.526 108.800 -0.077 0.000 2.725 51 G HA2 -0.267 3.700 3.960 0.011 0.000 0.220 51 G HA3 -0.267 3.700 3.960 0.011 0.000 0.220 51 G C -1.016 173.815 174.900 -0.115 0.000 1.357 51 G CA -0.361 44.675 45.100 -0.106 0.000 0.866 51 G HN 0.696 nan 8.290 nan 0.000 0.548 52 W N 2.164 123.508 121.300 0.074 0.000 2.237 52 W HA 0.515 5.181 4.660 0.011 0.000 0.420 52 W C 1.232 177.988 176.519 0.397 0.000 0.635 52 W CA -0.012 57.417 57.345 0.139 0.000 2.255 52 W CB 0.208 29.643 29.460 -0.041 0.000 1.432 52 W HN 0.767 nan 8.180 nan 0.000 0.643 53 S N 0.097 116.053 115.700 0.426 0.000 2.525 53 S HA 0.736 5.212 4.470 0.011 0.000 0.290 53 S C -0.525 174.066 174.600 -0.015 0.000 1.152 53 S CA -0.715 57.557 58.200 0.120 0.000 1.072 53 S CB 1.814 64.989 63.200 -0.041 0.000 1.027 53 S HN 0.131 nan 8.310 nan 0.000 0.500 54 I N 2.119 122.515 120.570 -0.290 0.000 2.530 54 I HA 0.535 4.711 4.170 0.011 0.000 0.297 54 I C -1.168 174.689 176.117 -0.434 0.000 1.011 54 I CA -0.822 60.333 61.300 -0.241 0.000 1.107 54 I CB 1.533 39.377 38.000 -0.261 0.000 1.285 54 I HN 0.553 nan 8.210 nan 0.000 0.436 55 F N 2.838 122.736 119.950 -0.087 0.000 2.561 55 F HA 0.704 5.237 4.527 0.011 0.000 0.321 55 F C 0.404 176.118 175.800 -0.143 0.000 1.065 55 F CA -0.993 56.862 58.000 -0.242 0.000 0.934 55 F CB 1.549 40.157 39.000 -0.654 0.000 1.215 55 F HN 0.358 nan 8.300 nan 0.000 0.471 56 A N 3.023 125.834 122.820 -0.014 0.000 2.328 56 A HA 0.766 5.093 4.320 0.011 0.000 0.284 56 A C -0.686 176.987 177.584 0.148 0.000 1.160 56 A CA -0.364 51.726 52.037 0.087 0.000 0.818 56 A CB 0.242 19.304 19.000 0.102 0.000 1.087 56 A HN 0.774 nan 8.150 nan 0.000 0.504 57 L N 0.845 122.216 121.223 0.247 0.000 2.298 57 L HA 0.342 4.689 4.340 0.011 0.000 0.268 57 L C 1.226 178.335 176.870 0.399 0.000 1.010 57 L CA -0.711 54.309 54.840 0.299 0.000 0.812 57 L CB 0.882 43.095 42.059 0.258 0.000 1.331 57 L HN 0.949 nan 8.230 nan 0.000 0.450 58 Y N 1.641 122.117 120.300 0.294 0.000 2.070 58 Y HA -0.248 4.308 4.550 0.011 0.000 0.279 58 Y C 1.535 177.510 175.900 0.125 0.000 1.134 58 Y CA 1.939 60.232 58.100 0.321 0.000 1.113 58 Y CB -0.047 38.543 38.460 0.217 0.000 0.981 58 Y HN 0.713 nan 8.280 nan 0.000 0.487 59 D N -0.029 120.315 120.400 -0.094 0.000 2.587 59 D HA 0.419 5.065 4.640 0.011 0.000 0.233 59 D C 0.596 176.859 176.300 -0.062 0.000 1.213 59 D CA 0.685 54.544 54.000 -0.236 0.000 0.827 59 D CB 0.099 40.836 40.800 -0.106 0.000 1.006 59 D HN 0.506 nan 8.370 nan 0.000 0.490 60 G N -0.462 108.341 108.800 0.004 0.000 2.336 60 G HA2 0.435 4.402 3.960 0.011 0.000 0.286 60 G HA3 0.435 4.402 3.960 0.011 0.000 0.286 60 G C -1.312 173.649 174.900 0.102 0.000 1.269 60 G CA -0.272 44.855 45.100 0.045 0.000 0.873 60 G HN 0.326 nan 8.290 nan 0.000 0.494 61 T N -2.506 112.117 114.554 0.116 0.000 2.906 61 T HA 0.635 4.992 4.350 0.011 0.000 0.295 61 T C -1.695 173.152 174.700 0.245 0.000 1.075 61 T CA -0.571 61.619 62.100 0.149 0.000 1.005 61 T CB 2.515 71.419 68.868 0.061 0.000 1.136 61 T HN 1.268 nan 8.240 nan 0.000 0.498 62 Y N 2.037 122.429 120.300 0.153 0.000 2.426 62 Y HA 0.568 5.125 4.550 0.011 0.000 0.325 62 Y C -1.604 174.431 175.900 0.225 0.000 0.989 62 Y CA -1.779 56.442 58.100 0.202 0.000 1.284 62 Y CB 0.413 39.060 38.460 0.312 0.000 1.104 62 Y HN 0.610 nan 8.280 nan 0.000 0.481 63 L N 6.859 127.922 121.223 -0.265 0.000 2.363 63 L HA 0.546 4.892 4.340 0.011 0.000 0.286 63 L C 0.885 177.479 176.870 -0.460 0.000 1.106 63 L CA 0.356 54.975 54.840 -0.368 0.000 0.859 63 L CB 0.242 42.037 42.059 -0.440 0.000 1.223 63 L HN 0.779 nan 8.230 nan 0.000 0.446 64 G N 0.874 109.511 108.800 -0.272 0.000 2.782 64 G HA2 0.665 4.632 3.960 0.011 0.000 0.201 64 G HA3 0.665 4.632 3.960 0.011 0.000 0.201 64 G C 0.436 175.378 174.900 0.071 0.000 1.374 64 G CA -0.228 44.737 45.100 -0.225 0.000 1.039 64 G HN 0.900 nan 8.290 nan 0.000 0.576 65 G N -0.273 108.556 108.800 0.049 0.000 2.594 65 G HA2 -0.324 3.643 3.960 0.011 0.000 0.297 65 G HA3 -0.324 3.643 3.960 0.011 0.000 0.297 65 G C 0.937 175.731 174.900 -0.177 0.000 1.273 65 G CA 1.080 46.153 45.100 -0.045 0.000 0.974 65 G HN 0.727 nan 8.290 nan 0.000 0.552 66 E N -0.401 119.508 120.200 -0.485 0.000 2.396 66 E HA -0.022 4.334 4.350 0.011 0.000 0.200 66 E C 2.046 178.346 176.600 -0.500 0.000 1.023 66 E CA 1.335 57.258 56.400 -0.796 0.000 0.857 66 E CB -0.211 28.317 29.700 -1.953 0.000 0.775 66 E HN 0.543 nan 8.360 nan 0.000 0.525 67 Y N -1.214 118.980 120.300 -0.175 0.000 2.509 67 Y HA -0.012 4.545 4.550 0.011 0.000 0.293 67 Y C 1.871 177.774 175.900 0.005 0.000 1.133 67 Y CA 0.928 59.085 58.100 0.095 0.000 1.283 67 Y CB 0.337 38.874 38.460 0.127 0.000 1.001 67 Y HN 0.164 nan 8.280 nan 0.000 0.555 68 G N -1.269 107.572 108.800 0.069 0.000 2.698 68 G HA2 0.008 3.975 3.960 0.011 0.000 0.200 68 G HA3 0.008 3.975 3.960 0.011 0.000 0.200 68 G C 0.689 175.589 174.900 0.001 0.000 2.083 68 G CA -0.305 44.813 45.100 0.031 0.000 1.629 68 G HN 0.865 nan 8.290 nan 0.000 0.565 69 G N -0.826 107.951 108.800 -0.038 0.000 3.181 69 G HA2 0.473 4.439 3.960 0.011 0.000 0.230 69 G HA3 0.473 4.439 3.960 0.011 0.000 0.230 69 G C -0.453 174.465 174.900 0.029 0.000 2.154 69 G CA 0.393 45.439 45.100 -0.090 0.000 1.020 69 G HN 1.426 nan 8.290 nan 0.000 0.494 70 V N 1.636 121.511 119.914 -0.064 0.000 2.432 70 V HA 0.491 4.618 4.120 0.011 0.000 0.275 70 V C 0.707 176.878 176.094 0.128 0.000 1.043 70 V CA -0.403 61.930 62.300 0.054 0.000 0.925 70 V CB 1.545 33.400 31.823 0.052 0.000 0.985 70 V HN 0.384 nan 8.190 nan 0.000 0.466 71 I N 5.204 125.897 120.570 0.206 0.000 2.304 71 I HA 0.385 4.561 4.170 0.011 0.000 0.291 71 I C 0.227 176.425 176.117 0.135 0.000 1.018 71 I CA -0.148 61.293 61.300 0.236 0.000 1.260 71 I CB 0.922 39.047 38.000 0.208 0.000 1.390 71 I HN 0.536 nan 8.210 nan 0.000 0.475 72 K N 6.285 126.756 120.400 0.118 0.000 2.307 72 K HA 0.276 4.603 4.320 0.011 0.000 0.263 72 K C -0.665 175.973 176.600 0.064 0.000 0.973 72 K CA -0.719 55.611 56.287 0.071 0.000 0.846 72 K CB 1.141 33.666 32.500 0.041 0.000 1.100 72 K HN 0.515 nan 8.250 nan 0.000 0.438 73 D N 2.009 122.438 120.400 0.048 0.000 2.400 73 D HA 0.054 4.701 4.640 0.011 0.000 0.238 73 D C 0.326 176.634 176.300 0.013 0.000 1.157 73 D CA 0.623 54.643 54.000 0.034 0.000 0.889 73 D CB 1.544 42.360 40.800 0.027 0.000 1.199 73 D HN 0.782 nan 8.370 nan 0.000 0.436 74 G N 0.260 109.055 108.800 -0.008 0.000 3.265 74 G HA2 0.443 4.409 3.960 0.011 0.000 0.171 74 G HA3 0.443 4.409 3.960 0.011 0.000 0.171 74 G C -0.974 173.880 174.900 -0.077 0.000 1.110 74 G CA -0.136 44.941 45.100 -0.039 0.000 0.855 74 G HN 0.434 nan 8.290 nan 0.000 0.658 75 T N 2.298 116.773 114.554 -0.132 0.000 2.909 75 T HA 0.575 4.932 4.350 0.011 0.000 0.299 75 T C -2.908 171.595 174.700 -0.328 0.000 1.073 75 T CA -0.642 61.351 62.100 -0.179 0.000 0.999 75 T CB 2.512 71.294 68.868 -0.143 0.000 1.098 75 T HN 0.370 nan 8.240 nan 0.000 0.477 76 P HA 0.145 nan 4.420 nan 0.000 0.261 76 P C 0.947 177.823 177.300 -0.708 0.000 1.203 76 P CA 0.657 63.304 63.100 -0.756 0.000 0.767 76 P CB 0.137 31.543 31.700 -0.490 0.000 0.785 77 G N 3.543 111.706 108.800 -1.062 0.000 2.175 77 G HA2 -0.320 3.647 3.960 0.011 0.000 0.265 77 G HA3 -0.320 3.647 3.960 0.011 0.000 0.265 77 G C 1.155 175.506 174.900 -0.916 0.000 0.979 77 G CA 0.370 44.502 45.100 -1.613 0.000 0.663 77 G HN 0.705 nan 8.290 nan 0.000 0.533 78 G N -0.047 108.449 108.800 -0.506 0.000 2.471 78 G HA2 0.301 4.268 3.960 0.011 0.000 0.219 78 G HA3 0.301 4.268 3.960 0.011 0.000 0.219 78 G C 1.414 176.248 174.900 -0.110 0.000 1.125 78 G CA 1.714 46.669 45.100 -0.241 0.000 0.775 78 G HN 1.623 nan 8.290 nan 0.000 0.548 79 A N -0.236 122.553 122.820 -0.051 0.000 2.465 79 A HA 0.539 4.866 4.320 0.011 0.000 0.255 79 A C 1.157 178.903 177.584 0.270 0.000 1.274 79 A CA -0.408 51.682 52.037 0.087 0.000 0.920 79 A CB -0.082 18.970 19.000 0.086 0.000 1.033 79 A HN 0.149 nan 8.150 nan 0.000 0.516 80 F N 0.318 120.262 119.950 -0.011 0.000 2.771 80 F HA -0.047 4.486 4.527 0.011 0.000 0.299 80 F C 1.822 177.631 175.800 0.015 0.000 1.177 80 F CA 0.334 58.342 58.000 0.013 0.000 1.450 80 F CB -0.478 38.544 39.000 0.038 0.000 1.114 80 F HN 0.328 nan 8.300 nan 0.000 0.587 81 D N 0.355 120.864 120.400 0.181 0.000 2.182 81 D HA -0.135 4.512 4.640 0.011 0.000 0.201 81 D C 0.984 177.312 176.300 0.046 0.000 0.986 81 D CA 0.798 54.853 54.000 0.092 0.000 0.847 81 D CB 0.091 40.920 40.800 0.048 0.000 0.942 81 D HN -0.046 nan 8.370 nan 0.000 0.467 82 L N 0.573 121.807 121.223 0.019 0.000 2.475 82 L HA 0.131 4.478 4.340 0.011 0.000 0.250 82 L C 1.905 178.711 176.870 -0.107 0.000 1.224 82 L CA 0.355 55.160 54.840 -0.059 0.000 0.821 82 L CB 0.081 42.083 42.059 -0.095 0.000 1.141 82 L HN -0.170 nan 8.230 nan 0.000 0.494 83 K N -0.660 119.642 120.400 -0.163 0.000 2.155 83 K HA 0.030 4.357 4.320 0.011 0.000 0.203 83 K C -0.164 176.297 176.600 -0.232 0.000 1.052 83 K CA 0.982 57.149 56.287 -0.201 0.000 0.948 83 K CB -0.033 32.353 32.500 -0.190 0.000 0.728 83 K HN 0.622 nan 8.250 nan 0.000 0.448 84 T N 0.901 115.312 114.554 -0.239 0.000 2.971 84 T HA 0.244 4.600 4.350 0.011 0.000 0.304 84 T C -0.835 173.733 174.700 -0.219 0.000 1.038 84 T CA -0.725 61.253 62.100 -0.204 0.000 1.007 84 T CB 2.316 71.109 68.868 -0.124 0.000 1.055 84 T HN -0.113 nan 8.240 nan 0.000 0.451 85 T N 2.523 116.959 114.554 -0.196 0.000 2.885 85 T HA 0.640 4.996 4.350 0.011 0.000 0.285 85 T C -0.870 173.780 174.700 -0.085 0.000 1.019 85 T CA -0.607 61.386 62.100 -0.179 0.000 1.010 85 T CB 0.709 69.410 68.868 -0.277 0.000 1.022 85 T HN 0.290 nan 8.240 nan 0.000 0.466 86 F N 1.744 121.739 119.950 0.075 0.000 2.411 86 F HA 0.425 4.959 4.527 0.010 0.000 0.355 86 F C 0.346 176.146 175.800 0.001 0.000 1.117 86 F CA -1.618 56.403 58.000 0.035 0.000 1.139 86 F CB 0.212 39.216 39.000 0.006 0.000 1.120 86 F HN 0.501 nan 8.300 nan 0.000 0.493 87 c N 5.442 124.171 118.600 0.216 0.000 2.351 87 c HA 0.618 5.195 4.570 0.011 0.000 0.326 87 c C 0.069 174.167 174.090 0.014 0.000 1.272 87 c CA -0.963 55.418 56.329 0.086 0.000 1.650 87 c CB 0.720 43.264 42.510 0.056 0.000 2.257 87 c HN 0.505 nan 8.230 nan 0.000 0.505 88 I N 3.466 124.029 120.570 -0.012 0.000 2.353 88 I HA 0.346 4.523 4.170 0.011 0.000 0.293 88 I C 0.408 176.506 176.117 -0.031 0.000 0.992 88 I CA -0.302 60.957 61.300 -0.068 0.000 1.268 88 I CB 0.944 38.890 38.000 -0.090 0.000 1.387 88 I HN 0.594 nan 8.210 nan 0.000 0.478 89 M N 4.944 124.518 119.600 -0.042 0.000 2.243 89 M HA 0.155 4.641 4.480 0.011 0.000 0.341 89 M C 1.081 177.431 176.300 0.083 0.000 1.130 89 M CA -0.012 55.295 55.300 0.013 0.000 1.162 89 M CB 0.518 33.120 32.600 0.003 0.000 1.497 89 M HN 0.716 nan 8.290 nan 0.000 0.456 90 T N -2.717 111.922 114.554 0.141 0.000 3.086 90 T HA 0.107 4.464 4.350 0.011 0.000 0.250 90 T C 0.396 175.292 174.700 0.327 0.000 1.074 90 T CA -0.147 62.112 62.100 0.265 0.000 0.988 90 T CB -0.421 68.559 68.868 0.186 0.000 0.988 90 T HN 0.684 nan 8.240 nan 0.000 0.530 91 T N 2.096 116.792 114.554 0.237 0.000 2.791 91 T HA 0.549 4.906 4.350 0.011 0.000 0.288 91 T C -0.656 174.099 174.700 0.092 0.000 0.999 91 T CA -0.785 61.416 62.100 0.168 0.000 0.952 91 T CB 2.084 71.050 68.868 0.163 0.000 0.938 91 T HN 0.239 nan 8.240 nan 0.000 0.444 92 R N 2.978 123.481 120.500 0.005 0.000 2.388 92 R HA 0.294 4.640 4.340 0.011 0.000 0.314 92 R C -0.782 175.486 176.300 -0.053 0.000 0.959 92 R CA -0.572 55.547 56.100 0.031 0.000 0.851 92 R CB 0.424 30.826 30.300 0.171 0.000 1.168 92 R HN 0.597 nan 8.270 nan 0.000 0.472 93 N N 2.364 121.048 118.700 -0.026 0.000 2.605 93 N HA -0.012 4.734 4.740 0.011 0.000 0.282 93 N C 0.490 175.992 175.510 -0.014 0.000 1.206 93 N CA -0.014 53.018 53.050 -0.030 0.000 1.074 93 N CB 0.886 39.365 38.487 -0.014 0.000 1.434 93 N HN 0.564 nan 8.380 nan 0.000 0.506 94 T N 1.255 115.800 114.554 -0.015 0.000 2.760 94 T HA -0.186 4.171 4.350 0.011 0.000 0.269 94 T C 1.659 176.366 174.700 0.011 0.000 1.047 94 T CA 1.464 63.571 62.100 0.012 0.000 1.139 94 T CB -0.396 68.494 68.868 0.036 0.000 0.855 94 T HN 0.809 nan 8.240 nan 0.000 0.471 95 G N 0.934 109.737 108.800 0.006 0.000 2.153 95 G HA2 -0.269 3.697 3.960 0.011 0.000 0.252 95 G HA3 -0.269 3.697 3.960 0.011 0.000 0.252 95 G C 0.018 174.925 174.900 0.012 0.000 0.994 95 G CA 0.441 45.546 45.100 0.007 0.000 0.698 95 G HN 0.539 nan 8.290 nan 0.000 0.521 96 Q N 0.150 119.960 119.800 0.015 0.000 2.222 96 Q HA 0.504 4.850 4.340 0.011 0.000 0.211 96 Q C -1.817 174.201 176.000 0.030 0.000 1.013 96 Q CA -1.221 54.593 55.803 0.018 0.000 0.993 96 Q CB 0.980 29.722 28.738 0.006 0.000 1.151 96 Q HN 0.345 nan 8.270 nan 0.000 0.544 97 P HA 0.172 nan 4.420 nan 0.000 0.282 97 P C -1.419 175.928 177.300 0.077 0.000 1.259 97 P CA -0.236 62.893 63.100 0.047 0.000 0.826 97 P CB 0.937 32.657 31.700 0.033 0.000 1.064 98 A N 1.318 124.187 122.820 0.081 0.000 2.604 98 A HA 0.205 4.532 4.320 0.011 0.000 0.248 98 A C 0.843 178.472 177.584 0.074 0.000 1.466 98 A CA -0.110 51.999 52.037 0.120 0.000 1.222 98 A CB -1.739 17.350 19.000 0.148 0.000 0.945 98 A HN 0.597 nan 8.150 nan 0.000 0.600 99 T N -1.923 112.652 114.554 0.035 0.000 2.907 99 T HA 0.363 4.720 4.350 0.011 0.000 0.298 99 T C -0.236 174.340 174.700 -0.208 0.000 1.017 99 T CA -0.488 61.543 62.100 -0.114 0.000 1.118 99 T CB 1.149 69.887 68.868 -0.217 0.000 0.948 99 T HN 0.440 nan 8.240 nan 0.000 0.531 100 D N 0.811 121.064 120.400 -0.244 0.000 2.345 100 D HA 0.141 4.788 4.640 0.011 0.000 0.247 100 D C -0.332 175.652 176.300 -0.527 0.000 1.108 100 D CA -0.254 53.623 54.000 -0.204 0.000 0.894 100 D CB 0.445 41.198 40.800 -0.078 0.000 1.203 100 D HN 0.604 nan 8.370 nan 0.000 0.430 101 H N 2.268 121.195 119.070 -0.238 0.000 2.771 101 H HA 0.305 4.867 4.556 0.011 0.000 0.361 101 H C -1.005 174.036 175.328 -0.478 0.000 1.108 101 H CA -0.680 55.101 56.048 -0.446 0.000 1.201 101 H CB 1.264 30.843 29.762 -0.306 0.000 1.681 101 H HN 0.479 nan 8.280 nan 0.000 0.534 102 Y N 0.048 120.052 120.300 -0.493 0.000 2.581 102 Y HA 0.630 5.186 4.550 0.011 0.000 0.345 102 Y C -1.856 173.643 175.900 -0.668 0.000 1.036 102 Y CA -1.427 56.384 58.100 -0.482 0.000 1.042 102 Y CB 0.997 39.069 38.460 -0.647 0.000 1.289 102 Y HN 0.339 nan 8.280 nan 0.000 0.471 103 Y N 0.108 120.491 120.300 0.137 0.000 2.462 103 Y HA 0.739 5.295 4.550 0.011 0.000 0.346 103 Y C -0.235 175.738 175.900 0.122 0.000 0.976 103 Y CA -1.019 57.136 58.100 0.092 0.000 1.044 103 Y CB 2.679 41.147 38.460 0.013 0.000 1.230 103 Y HN 0.745 nan 8.280 nan 0.000 0.455 104 S N 0.557 116.384 115.700 0.212 0.000 2.648 104 S HA 0.298 4.774 4.470 0.011 0.000 0.305 104 S C 0.120 174.795 174.600 0.124 0.000 1.094 104 S CA -0.945 57.341 58.200 0.143 0.000 0.983 104 S CB 1.335 64.595 63.200 0.101 0.000 1.101 104 S HN 0.839 nan 8.310 nan 0.000 0.514 105 N N -0.412 118.344 118.700 0.093 0.000 2.713 105 N HA -0.185 4.562 4.740 0.011 0.000 0.251 105 N C -0.100 175.471 175.510 0.101 0.000 1.117 105 N CA 0.857 53.956 53.050 0.081 0.000 0.770 105 N CB -1.395 37.130 38.487 0.064 0.000 1.137 105 N HN 0.546 nan 8.380 nan 0.000 0.566 106 V N -3.034 116.965 119.914 0.143 0.000 2.834 106 V HA 0.701 4.828 4.120 0.011 0.000 0.301 106 V C 0.709 176.926 176.094 0.205 0.000 1.066 106 V CA 0.051 62.465 62.300 0.189 0.000 1.052 106 V CB 1.791 33.770 31.823 0.260 0.000 1.021 106 V HN 0.150 nan 8.190 nan 0.000 0.480 107 T N 2.794 117.445 114.554 0.162 0.000 2.841 107 T HA 0.723 5.079 4.350 0.011 0.000 0.285 107 T C -0.006 174.679 174.700 -0.025 0.000 0.991 107 T CA 0.103 62.248 62.100 0.075 0.000 0.966 107 T CB 1.376 70.249 68.868 0.007 0.000 0.962 107 T HN 1.314 nan 8.240 nan 0.000 0.438 108 A N 3.351 126.097 122.820 -0.124 0.000 2.451 108 A HA 0.620 4.946 4.320 0.011 0.000 0.266 108 A C 0.859 178.344 177.584 -0.165 0.000 1.119 108 A CA -0.256 51.511 52.037 -0.450 0.000 0.786 108 A CB -0.287 18.448 19.000 -0.442 0.000 1.061 108 A HN 0.938 nan 8.150 nan 0.000 0.503 109 T N -0.155 114.282 114.554 -0.195 0.000 2.742 109 T HA 0.668 5.025 4.350 0.011 0.000 0.282 109 T C -0.109 174.586 174.700 -0.008 0.000 1.025 109 T CA -0.991 61.107 62.100 -0.004 0.000 1.020 109 T CB 0.598 69.425 68.868 -0.069 0.000 1.317 109 T HN 0.773 nan 8.240 nan 0.000 0.538 110 R N 0.588 121.131 120.500 0.073 0.000 2.533 110 R HA -0.117 4.229 4.340 0.011 0.000 0.280 110 R C -0.564 175.779 176.300 0.073 0.000 0.989 110 R CA -0.002 56.145 56.100 0.079 0.000 0.864 110 R CB -1.677 28.679 30.300 0.094 0.000 2.274 110 R HN 0.506 nan 8.270 nan 0.000 0.522 111 L N 2.901 124.100 121.223 -0.040 0.000 2.418 111 L HA 0.556 4.902 4.340 0.011 0.000 0.265 111 L C 0.481 177.320 176.870 -0.052 0.000 1.143 111 L CA -0.396 54.381 54.840 -0.106 0.000 0.809 111 L CB 0.769 42.644 42.059 -0.307 0.000 1.124 111 L HN 0.437 nan 8.230 nan 0.000 0.456 112 L N 1.604 122.768 121.223 -0.098 0.000 2.445 112 L HA 0.738 5.084 4.340 0.011 0.000 0.262 112 L C -0.915 175.865 176.870 -0.150 0.000 0.974 112 L CA 0.036 54.755 54.840 -0.200 0.000 0.822 112 L CB 2.119 43.852 42.059 -0.543 0.000 1.339 112 L HN 0.801 nan 8.230 nan 0.000 0.409 113 S N 1.640 117.267 115.700 -0.121 0.000 2.570 113 S HA 0.934 5.411 4.470 0.011 0.000 0.270 113 S C -1.074 173.485 174.600 -0.068 0.000 1.149 113 S CA -0.121 58.034 58.200 -0.075 0.000 0.837 113 S CB 1.731 64.913 63.200 -0.030 0.000 1.124 113 S HN 1.083 nan 8.310 nan 0.000 0.465 114 S N -0.151 115.517 115.700 -0.052 0.000 2.547 114 S HA 0.615 5.092 4.470 0.011 0.000 0.270 114 S C -0.684 173.882 174.600 -0.056 0.000 1.150 114 S CA -0.854 57.315 58.200 -0.051 0.000 0.850 114 S CB 0.760 63.921 63.200 -0.065 0.000 1.118 114 S HN 0.946 nan 8.310 nan 0.000 0.461 115 T N 3.522 118.040 114.554 -0.060 0.000 2.849 115 T HA 0.122 4.479 4.350 0.011 0.000 0.289 115 T C 0.809 175.395 174.700 -0.190 0.000 1.010 115 T CA 0.861 62.906 62.100 -0.092 0.000 1.161 115 T CB -0.759 68.065 68.868 -0.073 0.000 0.989 115 T HN 0.766 nan 8.240 nan 0.000 0.523 116 N N 0.921 119.418 118.700 -0.339 0.000 2.708 116 N HA -0.207 4.539 4.740 0.011 0.000 0.249 116 N C 0.192 175.310 175.510 -0.652 0.000 1.097 116 N CA 1.091 53.665 53.050 -0.793 0.000 0.710 116 N CB -0.474 37.680 38.487 -0.554 0.000 1.032 116 N HN 0.657 nan 8.380 nan 0.000 0.551 117 S N -0.921 114.613 115.700 -0.277 0.000 4.163 117 S HA 0.562 5.039 4.470 0.011 0.000 0.246 117 S C -0.307 174.322 174.600 0.048 0.000 1.069 117 S CA -0.561 57.588 58.200 -0.085 0.000 1.544 117 S CB 1.341 64.492 63.200 -0.082 0.000 1.166 117 S HN 0.388 nan 8.310 nan 0.000 0.747 118 R N 0.444 120.919 120.500 -0.042 0.000 2.782 118 R HA 0.756 5.103 4.340 0.011 0.000 0.258 118 R C -1.367 174.888 176.300 -0.074 0.000 1.055 118 R CA -0.695 55.354 56.100 -0.085 0.000 1.065 118 R CB 0.559 30.736 30.300 -0.205 0.000 1.172 118 R HN 0.435 nan 8.270 nan 0.000 0.510 119 L N 0.742 121.940 121.223 -0.042 0.000 2.313 119 L HA 0.509 4.856 4.340 0.011 0.000 0.283 119 L C -1.487 175.393 176.870 0.016 0.000 1.013 119 L CA -0.211 54.634 54.840 0.009 0.000 0.816 119 L CB 1.450 43.579 42.059 0.117 0.000 1.236 119 L HN 0.809 nan 8.230 nan 0.000 0.419 120 c N 3.380 121.987 118.600 0.012 0.000 2.971 120 c HA 1.015 5.592 4.570 0.011 0.000 0.310 120 c C -0.061 174.113 174.090 0.140 0.000 1.285 120 c CA -0.503 55.897 56.329 0.118 0.000 1.593 120 c CB 1.325 43.976 42.510 0.234 0.000 2.076 120 c HN 1.087 nan 8.230 nan 0.000 0.472 121 A N 0.527 123.425 122.820 0.130 0.000 2.549 121 A HA 0.774 5.100 4.320 0.011 0.000 0.297 121 A C -1.518 175.917 177.584 -0.248 0.000 1.061 121 A CA -0.306 51.673 52.037 -0.096 0.000 0.690 121 A CB 1.019 19.808 19.000 -0.352 0.000 1.287 121 A HN 0.727 nan 8.150 nan 0.000 0.402 122 V N 2.086 121.752 119.914 -0.413 0.000 2.334 122 V HA 0.296 4.422 4.120 0.011 0.000 0.267 122 V C -0.950 174.842 176.094 -0.502 0.000 1.040 122 V CA 0.000 61.930 62.300 -0.617 0.000 0.866 122 V CB -0.012 31.328 31.823 -0.804 0.000 1.019 122 V HN 0.629 nan 8.190 nan 0.000 0.468 123 F N 5.393 125.165 119.950 -0.296 0.000 2.434 123 F HA 0.356 4.889 4.527 0.010 0.000 0.358 123 F C 0.612 176.306 175.800 -0.176 0.000 1.136 123 F CA -0.146 57.753 58.000 -0.168 0.000 1.157 123 F CB 0.930 39.864 39.000 -0.110 0.000 1.167 123 F HN 0.428 nan 8.300 nan 0.000 0.539 124 V N 2.915 122.813 119.914 -0.027 0.000 3.134 124 V HA 0.694 4.821 4.120 0.011 0.000 0.313 124 V C -0.360 175.756 176.094 0.036 0.000 1.069 124 V CA -0.869 61.415 62.300 -0.026 0.000 1.048 124 V CB 1.938 33.726 31.823 -0.058 0.000 1.119 124 V HN 0.813 nan 8.190 nan 0.000 0.461 125 R N 1.483 122.001 120.500 0.031 0.000 2.522 125 R HA 0.395 4.742 4.340 0.011 0.000 0.273 125 R C -0.266 176.054 176.300 0.032 0.000 1.133 125 R CA 0.405 56.532 56.100 0.046 0.000 0.969 125 R CB 1.730 32.073 30.300 0.073 0.000 1.235 125 R HN 1.290 nan 8.270 nan 0.000 0.433 126 S N 1.965 117.680 115.700 0.025 0.000 3.561 126 S HA -0.225 4.251 4.470 0.011 0.000 0.318 126 S C 0.971 175.580 174.600 0.015 0.000 1.181 126 S CA 1.609 59.821 58.200 0.021 0.000 0.916 126 S CB -1.484 61.732 63.200 0.027 0.000 0.966 126 S HN 1.351 nan 8.310 nan 0.000 0.550 127 G N -0.374 108.431 108.800 0.008 0.000 2.420 127 G HA2 -0.301 3.665 3.960 0.011 0.000 0.221 127 G HA3 -0.301 3.665 3.960 0.011 0.000 0.221 127 G C -0.180 174.722 174.900 0.004 0.000 1.117 127 G CA 0.260 45.362 45.100 0.004 0.000 0.657 127 G HN 0.604 nan 8.290 nan 0.000 0.512 128 Q N 1.838 121.646 119.800 0.014 0.000 2.293 128 Q HA 0.468 4.815 4.340 0.011 0.000 0.251 128 Q C -2.220 173.781 176.000 0.003 0.000 0.930 128 Q CA -1.546 54.269 55.803 0.021 0.000 0.893 128 Q CB 0.962 29.721 28.738 0.036 0.000 1.215 128 Q HN 0.285 nan 8.270 nan 0.000 0.425 129 P HA 0.045 nan 4.420 nan 0.000 0.272 129 P C 0.125 177.404 177.300 -0.036 0.000 1.254 129 P CA 0.018 63.060 63.100 -0.096 0.000 0.795 129 P CB 0.746 32.377 31.700 -0.115 0.000 1.022 130 V N -1.187 118.671 119.914 -0.092 0.000 3.273 130 V HA 0.268 4.394 4.120 0.011 0.000 0.208 130 V C 0.162 176.146 176.094 -0.184 0.000 1.464 130 V CA 0.519 62.787 62.300 -0.054 0.000 1.270 130 V CB 0.317 32.143 31.823 0.004 0.000 1.161 130 V HN 0.369 nan 8.190 nan 0.000 0.512 131 I N -1.076 119.342 120.570 -0.254 0.000 3.334 131 I HA 0.790 4.967 4.170 0.011 0.000 0.316 131 I C -0.697 175.318 176.117 -0.171 0.000 1.251 131 I CA -0.063 61.071 61.300 -0.277 0.000 0.929 131 I CB 2.010 39.581 38.000 -0.715 0.000 1.317 131 I HN 0.152 nan 8.210 nan 0.000 0.479 132 G N 1.623 110.407 108.800 -0.026 0.000 2.638 132 G HA2 0.908 4.875 3.960 0.011 0.000 0.302 132 G HA3 0.908 4.875 3.960 0.011 0.000 0.302 132 G C -2.023 172.992 174.900 0.191 0.000 1.365 132 G CA -0.162 44.938 45.100 0.001 0.000 0.987 132 G HN 0.890 nan 8.290 nan 0.000 0.495 133 A N -0.115 122.896 122.820 0.319 0.000 2.515 133 A HA 0.859 5.186 4.320 0.011 0.000 0.296 133 A C -0.750 176.992 177.584 0.263 0.000 1.094 133 A CA -0.602 51.625 52.037 0.317 0.000 0.718 133 A CB 1.380 20.566 19.000 0.309 0.000 1.307 133 A HN 1.290 nan 8.150 nan 0.000 0.408 134 c N -0.155 118.549 118.600 0.173 0.000 3.090 134 c HA 0.936 5.512 4.570 0.011 0.000 0.305 134 c C -0.232 173.892 174.090 0.056 0.000 1.292 134 c CA -0.488 55.856 56.329 0.024 0.000 1.482 134 c CB 1.934 44.259 42.510 -0.308 0.000 1.897 134 c HN 0.951 nan 8.230 nan 0.000 0.469 135 T N 0.932 115.526 114.554 0.066 0.000 2.912 135 T HA 0.732 5.088 4.350 0.011 0.000 0.299 135 T C -0.897 173.811 174.700 0.013 0.000 1.052 135 T CA -0.485 61.708 62.100 0.154 0.000 0.996 135 T CB 1.749 70.829 68.868 0.354 0.000 1.070 135 T HN 0.790 nan 8.240 nan 0.000 0.465 136 S N 1.752 117.429 115.700 -0.040 0.000 2.536 136 S HA 0.606 5.083 4.470 0.011 0.000 0.271 136 S C -2.286 172.159 174.600 -0.258 0.000 1.134 136 S CA -1.498 56.553 58.200 -0.249 0.000 0.897 136 S CB 2.013 65.202 63.200 -0.019 0.000 1.094 136 S HN 0.461 nan 8.310 nan 0.000 0.473 137 P HA 0.154 nan 4.420 nan 0.000 0.252 137 P C 0.339 177.493 177.300 -0.243 0.000 1.218 137 P CA 0.322 63.214 63.100 -0.348 0.000 0.807 137 P CB 0.059 31.373 31.700 -0.642 0.000 1.072 138 Y N 1.743 122.006 120.300 -0.061 0.000 2.347 138 Y HA 0.094 4.648 4.550 0.007 0.000 0.294 138 Y C 0.580 176.449 175.900 -0.052 0.000 1.117 138 Y CA 0.419 58.482 58.100 -0.062 0.000 1.184 138 Y CB -0.318 38.097 38.460 -0.075 0.000 1.047 138 Y HN 0.096 nan 8.280 nan 0.000 0.546 139 D N -2.007 118.500 120.400 0.179 0.000 2.655 139 D HA 0.574 5.221 4.640 0.011 0.000 0.229 139 D C -0.219 176.194 176.300 0.189 0.000 1.229 139 D CA -0.307 53.772 54.000 0.131 0.000 0.807 139 D CB 1.734 42.601 40.800 0.112 0.000 1.514 139 D HN 0.272 nan 8.370 nan 0.000 0.444 140 G N -0.156 108.755 108.800 0.184 0.000 2.339 140 G HA2 0.081 4.048 3.960 0.011 0.000 0.381 140 G HA3 0.081 4.048 3.960 0.011 0.000 0.381 140 G C -0.242 174.758 174.900 0.167 0.000 1.400 140 G CA -0.386 44.833 45.100 0.199 0.000 1.002 140 G HN 0.648 nan 8.290 nan 0.000 0.633 141 K N -1.101 119.270 120.400 -0.048 0.000 2.305 141 K HA 0.119 4.446 4.320 0.011 0.000 0.199 141 K C 0.318 176.809 176.600 -0.182 0.000 1.047 141 K CA 0.882 57.040 56.287 -0.215 0.000 0.976 141 K CB -0.083 32.057 32.500 -0.600 0.000 0.765 141 K HN 0.434 nan 8.250 nan 0.000 0.474 142 Y N 0.938 121.347 120.300 0.181 0.000 2.839 142 Y HA 0.096 4.652 4.550 0.010 0.000 0.361 142 Y C 0.848 176.791 175.900 0.071 0.000 1.008 142 Y CA -1.495 56.643 58.100 0.062 0.000 1.534 142 Y CB -0.689 37.825 38.460 0.090 0.000 1.395 142 Y HN 0.206 nan 8.280 nan 0.000 0.534 143 W N -0.859 120.547 121.300 0.177 0.000 2.436 143 W HA -0.109 4.556 4.660 0.009 0.000 0.284 143 W C 1.431 178.037 176.519 0.145 0.000 1.225 143 W CA 1.208 58.629 57.345 0.127 0.000 1.271 143 W CB -1.389 28.110 29.460 0.065 0.000 1.114 143 W HN 0.286 nan 8.180 nan 0.000 0.559 144 S N 1.438 116.521 115.700 -1.028 0.000 2.400 144 S HA -0.234 4.242 4.470 0.011 0.000 0.232 144 S C 1.843 176.265 174.600 -0.297 0.000 1.025 144 S CA 1.823 59.457 58.200 -0.942 0.000 0.993 144 S CB -0.962 61.602 63.200 -1.061 0.000 0.808 144 S HN 0.287 nan 8.310 nan 0.000 0.478 145 M N -0.298 119.226 119.600 -0.126 0.000 2.562 145 M HA 0.080 4.566 4.480 0.011 0.000 0.257 145 M C 1.901 178.226 176.300 0.042 0.000 1.099 145 M CA 0.656 55.934 55.300 -0.036 0.000 1.099 145 M CB -0.447 32.141 32.600 -0.020 0.000 1.427 145 M HN 0.313 nan 8.290 nan 0.000 0.489 146 Y N 2.063 122.361 120.300 -0.004 0.000 2.014 146 Y HA -0.374 4.180 4.550 0.007 0.000 0.272 146 Y C 2.759 178.658 175.900 -0.002 0.000 1.164 146 Y CA 2.154 60.264 58.100 0.017 0.000 1.114 146 Y CB -0.865 37.612 38.460 0.028 0.000 0.961 146 Y HN 0.370 nan 8.280 nan 0.000 0.489 147 S N 0.158 115.737 115.700 -0.202 0.000 2.380 147 S HA -0.313 4.163 4.470 0.011 0.000 0.229 147 S C 1.959 176.416 174.600 -0.239 0.000 1.043 147 S CA 1.798 59.833 58.200 -0.274 0.000 1.038 147 S CB -0.607 62.535 63.200 -0.096 0.000 0.872 147 S HN 0.489 nan 8.310 nan 0.000 0.456 148 R N 1.225 121.634 120.500 -0.152 0.000 2.075 148 R HA 0.360 4.706 4.340 0.011 0.000 0.226 148 R C 2.457 178.690 176.300 -0.112 0.000 1.114 148 R CA 1.007 57.038 56.100 -0.115 0.000 0.972 148 R CB -0.935 29.315 30.300 -0.085 0.000 0.869 148 R HN 0.361 nan 8.270 nan 0.000 0.437 149 L N 0.904 122.066 121.223 -0.102 0.000 2.046 149 L HA -0.191 4.156 4.340 0.011 0.000 0.208 149 L C 2.428 179.259 176.870 -0.064 0.000 1.077 149 L CA 1.647 56.458 54.840 -0.047 0.000 0.747 149 L CB -0.368 41.706 42.059 0.025 0.000 0.896 149 L HN 0.182 nan 8.230 nan 0.000 0.432 150 R N 0.224 120.591 120.500 -0.223 0.000 2.159 150 R HA -0.154 4.193 4.340 0.011 0.000 0.237 150 R C 1.932 178.188 176.300 -0.073 0.000 1.131 150 R CA 1.196 57.176 56.100 -0.200 0.000 0.982 150 R CB -0.520 29.460 30.300 -0.534 0.000 0.868 150 R HN 0.255 nan 8.270 nan 0.000 0.453 151 K N 0.325 120.668 120.400 -0.096 0.000 2.001 151 K HA 0.021 4.348 4.320 0.011 0.000 0.208 151 K C 2.181 178.810 176.600 0.048 0.000 1.048 151 K CA 1.520 57.787 56.287 -0.033 0.000 0.932 151 K CB -0.172 32.289 32.500 -0.065 0.000 0.715 151 K HN 0.201 nan 8.250 nan 0.000 0.437 152 M N 0.770 120.387 119.600 0.029 0.000 2.213 152 M HA -0.113 4.373 4.480 0.011 0.000 0.263 152 M C 2.325 178.688 176.300 0.105 0.000 1.062 152 M CA 1.008 56.344 55.300 0.059 0.000 1.105 152 M CB -0.754 31.866 32.600 0.035 0.000 1.385 152 M HN 0.111 nan 8.290 nan 0.000 0.417 153 L N -0.416 120.874 121.223 0.112 0.000 2.056 153 L HA -0.177 4.170 4.340 0.011 0.000 0.207 153 L C 2.443 179.409 176.870 0.160 0.000 1.078 153 L CA 1.722 56.645 54.840 0.137 0.000 0.749 153 L CB -1.065 41.066 42.059 0.120 0.000 0.901 153 L HN 0.233 nan 8.230 nan 0.000 0.433 154 Y N -0.621 119.706 120.300 0.046 0.000 2.114 154 Y HA -0.289 4.269 4.550 0.013 0.000 0.284 154 Y C 2.374 178.336 175.900 0.104 0.000 1.143 154 Y CA 2.099 60.242 58.100 0.072 0.000 1.135 154 Y CB -0.473 38.004 38.460 0.027 0.000 0.980 154 Y HN 0.265 nan 8.280 nan 0.000 0.499 155 L N 1.362 122.749 121.223 0.273 0.000 1.971 155 L HA -0.255 4.092 4.340 0.011 0.000 0.215 155 L C 2.389 179.280 176.870 0.036 0.000 1.072 155 L CA 2.595 57.528 54.840 0.155 0.000 0.758 155 L CB -1.254 40.884 42.059 0.132 0.000 0.889 155 L HN 0.516 nan 8.230 nan 0.000 0.433 156 I N -3.675 116.930 120.570 0.059 0.000 2.546 156 I HA -0.203 3.974 4.170 0.011 0.000 0.255 156 I C 2.497 178.610 176.117 -0.007 0.000 1.163 156 I CA 1.381 62.702 61.300 0.034 0.000 1.457 156 I CB -0.928 37.121 38.000 0.083 0.000 1.092 156 I HN 0.347 nan 8.210 nan 0.000 0.434 157 Y N 3.166 123.395 120.300 -0.118 0.000 2.133 157 Y HA -0.168 4.389 4.550 0.012 0.000 0.287 157 Y C 2.520 178.303 175.900 -0.194 0.000 1.134 157 Y CA 2.456 60.457 58.100 -0.166 0.000 1.133 157 Y CB -0.426 37.921 38.460 -0.189 0.000 0.987 157 Y HN 0.110 nan 8.280 nan 0.000 0.502 158 V N -1.394 118.321 119.914 -0.332 0.000 2.809 158 V HA 0.038 4.165 4.120 0.011 0.000 0.256 158 V C 2.047 177.991 176.094 -0.251 0.000 1.080 158 V CA 1.467 63.551 62.300 -0.361 0.000 1.102 158 V CB -1.445 30.153 31.823 -0.375 0.000 0.705 158 V HN 0.429 nan 8.190 nan 0.000 0.475 159 A N 0.055 122.766 122.820 -0.182 0.000 2.267 159 A HA 0.513 4.840 4.320 0.011 0.000 0.213 159 A C 1.990 179.505 177.584 -0.115 0.000 1.192 159 A CA 0.763 52.732 52.037 -0.114 0.000 0.851 159 A CB -0.467 18.499 19.000 -0.057 0.000 0.881 159 A HN 1.623 nan 8.150 nan 0.000 0.494 160 G N -0.026 108.679 108.800 -0.158 0.000 2.221 160 G HA2 -0.230 3.736 3.960 0.011 0.000 0.265 160 G HA3 -0.230 3.736 3.960 0.011 0.000 0.265 160 G C 0.034 174.894 174.900 -0.068 0.000 1.041 160 G CA 0.332 45.352 45.100 -0.132 0.000 0.807 160 G HN 0.500 nan 8.290 nan 0.000 0.502 161 I N 1.363 121.907 120.570 -0.043 0.000 2.471 161 I HA 0.174 4.350 4.170 0.011 0.000 0.286 161 I C 1.137 177.267 176.117 0.021 0.000 1.079 161 I CA -0.087 61.209 61.300 -0.007 0.000 1.398 161 I CB 1.024 39.028 38.000 0.006 0.000 1.403 161 I HN 0.119 nan 8.210 nan 0.000 0.530 162 S N 4.629 120.343 115.700 0.024 0.000 2.585 162 S HA 0.425 4.902 4.470 0.011 0.000 0.273 162 S C -0.153 174.485 174.600 0.063 0.000 1.339 162 S CA -0.415 57.814 58.200 0.049 0.000 1.028 162 S CB 1.545 64.767 63.200 0.037 0.000 0.906 162 S HN 0.464 nan 8.310 nan 0.000 0.528 163 V N 1.938 121.908 119.914 0.094 0.000 3.203 163 V HA 0.686 4.813 4.120 0.011 0.000 0.305 163 V C -1.657 174.489 176.094 0.087 0.000 1.361 163 V CA -1.137 61.214 62.300 0.085 0.000 1.066 163 V CB 2.428 34.323 31.823 0.120 0.000 1.085 163 V HN 0.843 nan 8.190 nan 0.000 0.456 164 R N 1.466 122.005 120.500 0.066 0.000 2.337 164 R HA 0.738 5.085 4.340 0.011 0.000 0.319 164 R C -1.655 174.727 176.300 0.137 0.000 0.954 164 R CA -0.172 55.987 56.100 0.099 0.000 0.840 164 R CB 1.448 31.784 30.300 0.060 0.000 1.164 164 R HN 0.617 nan 8.270 nan 0.000 0.472 165 V N 4.898 124.877 119.914 0.109 0.000 2.644 165 V HA 0.376 4.502 4.120 0.011 0.000 0.295 165 V C -0.699 175.573 176.094 0.297 0.000 1.053 165 V CA -0.267 62.034 62.300 0.002 0.000 0.987 165 V CB 1.353 32.832 31.823 -0.573 0.000 1.006 165 V HN 0.871 nan 8.190 nan 0.000 0.472 166 H N 4.344 123.413 119.070 -0.001 0.000 2.658 166 H HA 0.584 5.147 4.556 0.011 0.000 0.337 166 H C -0.677 174.691 175.328 0.067 0.000 1.009 166 H CA -0.617 55.477 56.048 0.077 0.000 1.231 166 H CB 1.967 31.752 29.762 0.039 0.000 1.508 166 H HN 0.642 nan 8.280 nan 0.000 0.517 167 V N 0.929 120.980 119.914 0.229 0.000 2.960 167 V HA 0.656 4.783 4.120 0.011 0.000 0.315 167 V C -0.091 176.124 176.094 0.202 0.000 1.087 167 V CA -0.833 61.595 62.300 0.213 0.000 0.982 167 V CB 1.923 33.895 31.823 0.249 0.000 1.039 167 V HN 0.643 nan 8.190 nan 0.000 0.437 168 S N 1.281 117.115 115.700 0.224 0.000 2.482 168 S HA 0.525 5.001 4.470 0.011 0.000 0.303 168 S C 0.252 174.933 174.600 0.134 0.000 1.091 168 S CA -0.724 57.617 58.200 0.235 0.000 1.057 168 S CB 1.794 65.220 63.200 0.378 0.000 1.031 168 S HN 0.853 nan 8.310 nan 0.000 0.485 169 K N 2.376 122.750 120.400 -0.043 0.000 2.444 169 K HA 0.110 4.436 4.320 0.011 0.000 0.193 169 K C 1.166 177.782 176.600 0.027 0.000 1.024 169 K CA 0.239 56.403 56.287 -0.205 0.000 1.077 169 K CB 0.110 32.261 32.500 -0.581 0.000 0.833 169 K HN 0.712 nan 8.250 nan 0.000 0.517 170 E N 1.089 121.334 120.200 0.075 0.000 2.333 170 E HA -0.159 4.198 4.350 0.011 0.000 0.200 170 E C -0.288 176.323 176.600 0.018 0.000 1.010 170 E CA 0.945 57.376 56.400 0.052 0.000 0.841 170 E CB 0.011 29.744 29.700 0.056 0.000 0.757 170 E HN 0.366 nan 8.360 nan 0.000 0.508 171 E N 0.108 120.320 120.200 0.020 0.000 2.314 171 E HA 0.298 4.654 4.350 0.011 0.000 0.272 171 E C -0.754 175.666 176.600 -0.301 0.000 0.884 171 E CA -0.554 55.739 56.400 -0.180 0.000 0.753 171 E CB 2.065 31.617 29.700 -0.247 0.000 1.213 171 E HN -0.130 nan 8.360 nan 0.000 0.432 172 Q N 1.559 121.045 119.800 -0.524 0.000 2.377 172 Q HA 0.445 4.791 4.340 0.011 0.000 0.271 172 Q C -1.605 173.851 176.000 -0.907 0.000 1.077 172 Q CA -0.678 54.753 55.803 -0.620 0.000 0.820 172 Q CB 1.972 30.493 28.738 -0.362 0.000 1.347 172 Q HN 0.519 nan 8.270 nan 0.000 0.444 173 Y N 0.334 120.305 120.300 -0.548 0.000 2.545 173 Y HA 0.348 4.904 4.550 0.011 0.000 0.348 173 Y C -0.545 174.904 175.900 -0.752 0.000 1.002 173 Y CA -0.642 57.192 58.100 -0.444 0.000 1.039 173 Y CB 1.412 39.787 38.460 -0.141 0.000 1.271 173 Y HN 0.513 nan 8.280 nan 0.000 0.467 174 Y N -0.405 119.985 120.300 0.150 0.000 2.698 174 Y HA 0.236 4.793 4.550 0.011 0.000 0.261 174 Y C 0.437 176.376 175.900 0.065 0.000 1.104 174 Y CA -0.913 57.227 58.100 0.066 0.000 1.145 174 Y CB 0.203 38.665 38.460 0.004 0.000 1.191 174 Y HN 0.621 nan 8.280 nan 0.000 0.564 175 D N -0.283 120.207 120.400 0.150 0.000 2.144 175 D HA -0.152 4.495 4.640 0.011 0.000 0.200 175 D C -0.119 176.142 176.300 -0.063 0.000 0.978 175 D CA 1.351 55.352 54.000 0.002 0.000 0.833 175 D CB 0.008 40.740 40.800 -0.113 0.000 0.961 175 D HN 0.211 nan 8.370 nan 0.000 0.470 176 Y N 1.141 121.466 120.300 0.041 0.000 2.346 176 Y HA 0.240 4.797 4.550 0.011 0.000 0.330 176 Y C 0.497 176.378 175.900 -0.030 0.000 1.178 176 Y CA -0.304 57.814 58.100 0.029 0.000 1.331 176 Y CB 0.562 39.096 38.460 0.123 0.000 1.253 176 Y HN -0.200 nan 8.280 nan 0.000 0.529 177 E N 2.262 122.509 120.200 0.078 0.000 2.259 177 E HA 0.137 4.494 4.350 0.011 0.000 0.281 177 E C -0.749 175.856 176.600 0.008 0.000 1.027 177 E CA -0.233 56.158 56.400 -0.014 0.000 0.838 177 E CB 0.371 29.971 29.700 -0.166 0.000 1.066 177 E HN 0.469 nan 8.360 nan 0.000 0.401 178 D N 1.150 121.541 120.400 -0.015 0.000 2.723 178 D HA -0.212 4.435 4.640 0.011 0.000 0.236 178 D C -0.691 175.527 176.300 -0.137 0.000 1.138 178 D CA 0.989 54.966 54.000 -0.038 0.000 0.676 178 D CB -1.425 39.384 40.800 0.014 0.000 1.069 178 D HN 0.513 nan 8.370 nan 0.000 0.430 179 A N 0.275 122.928 122.820 -0.278 0.000 2.520 179 A HA 0.390 4.716 4.320 0.011 0.000 0.245 179 A C 1.537 178.766 177.584 -0.590 0.000 1.072 179 A CA 0.767 52.351 52.037 -0.755 0.000 0.761 179 A CB 0.323 18.740 19.000 -0.972 0.000 1.004 179 A HN 0.327 nan 8.150 nan 0.000 0.499 180 T N -0.491 113.707 114.554 -0.593 0.000 3.122 180 T HA 0.451 4.807 4.350 0.011 0.000 0.250 180 T C -0.115 174.518 174.700 -0.111 0.000 1.067 180 T CA 0.070 62.058 62.100 -0.187 0.000 0.966 180 T CB -0.923 67.964 68.868 0.032 0.000 1.002 180 T HN 0.755 nan 8.240 nan 0.000 0.542 181 F N -0.866 119.049 119.950 -0.059 0.000 2.613 181 F HA 0.897 5.430 4.527 0.010 0.000 0.310 181 F C -0.486 175.248 175.800 -0.110 0.000 1.085 181 F CA -1.897 56.055 58.000 -0.079 0.000 0.945 181 F CB 0.884 39.814 39.000 -0.117 0.000 1.298 181 F HN -0.282 nan 8.300 nan 0.000 0.455 182 E N -0.027 120.219 120.200 0.076 0.000 2.369 182 E HA 0.588 4.945 4.350 0.011 0.000 0.255 182 E C -0.895 175.624 176.600 -0.136 0.000 1.172 182 E CA -0.322 56.002 56.400 -0.126 0.000 0.932 182 E CB 0.991 30.637 29.700 -0.091 0.000 1.040 182 E HN 0.687 nan 8.360 nan 0.000 0.454 183 T N 1.705 115.972 114.554 -0.479 0.000 3.078 183 T HA 0.365 4.721 4.350 0.011 0.000 0.328 183 T C -1.290 173.189 174.700 -0.369 0.000 0.987 183 T CA -0.538 61.435 62.100 -0.213 0.000 1.049 183 T CB -0.111 68.811 68.868 0.090 0.000 1.011 183 T HN 0.252 nan 8.240 nan 0.000 0.463 184 Y N 0.905 121.310 120.300 0.176 0.000 2.654 184 Y HA 0.733 5.289 4.550 0.011 0.000 0.328 184 Y C 0.830 176.974 175.900 0.408 0.000 1.174 184 Y CA -1.644 56.577 58.100 0.201 0.000 1.293 184 Y CB 0.644 39.154 38.460 0.083 0.000 1.464 184 Y HN 0.634 nan 8.280 nan 0.000 0.559 185 A N 1.468 124.667 122.820 0.631 0.000 2.492 185 A HA 0.269 4.595 4.320 0.011 0.000 0.254 185 A C -0.372 177.446 177.584 0.390 0.000 1.091 185 A CA -0.345 52.054 52.037 0.604 0.000 0.768 185 A CB -0.531 18.830 19.000 0.601 0.000 1.028 185 A HN 0.739 nan 8.150 nan 0.000 0.498 186 L N 2.527 123.931 121.223 0.300 0.000 2.397 186 L HA 0.312 4.659 4.340 0.011 0.000 0.271 186 L C 1.083 178.014 176.870 0.103 0.000 1.148 186 L CA 0.303 55.256 54.840 0.189 0.000 0.825 186 L CB 1.483 43.655 42.059 0.188 0.000 1.117 186 L HN 0.868 nan 8.230 nan 0.000 0.456 187 T N 1.515 116.084 114.554 0.024 0.000 3.252 187 T HA 0.340 4.697 4.350 0.011 0.000 0.295 187 T C -0.221 174.421 174.700 -0.098 0.000 0.897 187 T CA 0.308 62.326 62.100 -0.136 0.000 0.905 187 T CB 0.227 68.961 68.868 -0.223 0.000 1.202 187 T HN 0.842 nan 8.240 nan 0.000 0.592 188 G N 0.859 109.636 108.800 -0.038 0.000 2.556 188 G HA2 0.548 4.515 3.960 0.011 0.000 0.294 188 G HA3 0.548 4.515 3.960 0.011 0.000 0.294 188 G C -2.150 172.679 174.900 -0.120 0.000 1.516 188 G CA -0.580 44.442 45.100 -0.130 0.000 0.824 188 G HN 0.259 nan 8.290 nan 0.000 0.535 189 I N 0.626 121.114 120.570 -0.136 0.000 2.619 189 I HA 0.529 4.705 4.170 0.011 0.000 0.292 189 I C -0.552 175.500 176.117 -0.108 0.000 1.100 189 I CA -0.867 60.390 61.300 -0.071 0.000 1.043 189 I CB 2.611 40.624 38.000 0.022 0.000 1.239 189 I HN 0.398 nan 8.210 nan 0.000 0.420 190 S N 6.365 122.016 115.700 -0.081 0.000 2.779 190 S HA 0.504 4.981 4.470 0.011 0.000 0.293 190 S C -0.303 174.279 174.600 -0.029 0.000 1.150 190 S CA -0.503 57.649 58.200 -0.080 0.000 1.057 190 S CB 1.309 64.432 63.200 -0.128 0.000 1.021 190 S HN 0.325 nan 8.310 nan 0.000 0.485 191 I N 2.762 123.320 120.570 -0.021 0.000 2.372 191 I HA 0.137 4.314 4.170 0.011 0.000 0.298 191 I C 0.107 176.212 176.117 -0.019 0.000 1.137 191 I CA 0.074 61.370 61.300 -0.006 0.000 1.314 191 I CB -0.409 37.589 38.000 -0.004 0.000 1.444 191 I HN 0.535 nan 8.210 nan 0.000 0.541 192 c N 6.294 124.884 118.600 -0.016 0.000 2.435 192 c HA 0.402 4.979 4.570 0.011 0.000 0.333 192 c C 0.516 174.594 174.090 -0.021 0.000 1.202 192 c CA -0.567 55.747 56.329 -0.026 0.000 1.830 192 c CB 1.459 43.947 42.510 -0.035 0.000 2.326 192 c HN 0.623 nan 8.230 nan 0.000 0.507 193 N N 2.854 121.538 118.700 -0.027 0.000 2.422 193 N HA 0.335 5.082 4.740 0.011 0.000 0.266 193 N C -2.574 172.921 175.510 -0.026 0.000 1.007 193 N CA -1.223 51.814 53.050 -0.022 0.000 0.941 193 N CB 1.156 39.629 38.487 -0.023 0.000 1.115 193 N HN 0.390 nan 8.380 nan 0.000 0.492 194 P HA -0.098 nan 4.420 nan 0.000 0.255 194 P C 0.420 177.705 177.300 -0.026 0.000 1.132 194 P CA 0.986 64.075 63.100 -0.019 0.000 0.766 194 P CB 0.056 31.749 31.700 -0.011 0.000 0.715 195 G N 2.470 111.249 108.800 -0.036 0.000 2.338 195 G HA2 -0.226 3.741 3.960 0.011 0.000 0.296 195 G HA3 -0.226 3.741 3.960 0.011 0.000 0.296 195 G C 0.291 175.165 174.900 -0.043 0.000 1.040 195 G CA 0.297 45.372 45.100 -0.041 0.000 1.004 195 G HN 0.770 nan 8.290 nan 0.000 0.509 196 S N -1.192 114.477 115.700 -0.052 0.000 2.608 196 S HA 0.699 5.176 4.470 0.011 0.000 0.291 196 S C 1.754 176.319 174.600 -0.059 0.000 1.146 196 S CA 0.754 58.925 58.200 -0.048 0.000 1.043 196 S CB 1.755 64.929 63.200 -0.043 0.000 1.037 196 S HN 1.444 nan 8.310 nan 0.000 0.520 197 S N 2.864 118.534 115.700 -0.049 0.000 2.419 197 S HA -0.025 4.451 4.470 0.011 0.000 0.233 197 S C 1.572 176.138 174.600 -0.057 0.000 1.016 197 S CA 0.963 59.133 58.200 -0.049 0.000 0.974 197 S CB -0.755 62.422 63.200 -0.037 0.000 0.786 197 S HN 0.729 nan 8.310 nan 0.000 0.492 198 L N 1.066 122.254 121.223 -0.059 0.000 2.478 198 L HA 0.098 4.444 4.340 0.011 0.000 0.223 198 L C 1.559 178.376 176.870 -0.089 0.000 1.140 198 L CA -0.414 54.386 54.840 -0.068 0.000 0.842 198 L CB -0.709 41.314 42.059 -0.060 0.000 0.953 198 L HN 0.401 nan 8.230 nan 0.000 0.452 199 c N 0.000 118.544 118.600 -0.093 0.000 2.653 199 c HA 0.000 4.577 4.570 0.011 0.000 0.325 199 c CA 0.000 56.264 56.329 -0.108 0.000 1.963 199 c CB 0.000 42.423 42.510 -0.145 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568