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 1pto_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 3.971 3.960 0.018 0.000 0.244 4 G C 0.000 174.880 174.900 -0.033 0.000 0.946 4 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 5 I N 2.395 122.937 120.570 -0.047 0.000 3.415 5 I HA -0.166 4.015 4.170 0.018 0.000 0.361 5 I C 0.662 176.742 176.117 -0.061 0.000 1.155 5 I CA 0.348 61.605 61.300 -0.070 0.000 1.595 5 I CB 0.167 38.142 38.000 -0.043 0.000 1.239 5 I HN -0.107 nan 8.210 nan 0.000 0.463 6 V N 8.175 128.037 119.914 -0.088 0.000 2.508 6 V HA 0.111 4.241 4.120 0.018 0.000 0.281 6 V C 0.334 176.426 176.094 -0.003 0.000 1.041 6 V CA -0.153 62.125 62.300 -0.037 0.000 1.016 6 V CB 1.129 32.922 31.823 -0.050 0.000 0.984 6 V HN 0.339 nan 8.190 nan 0.000 0.478 7 I N 8.123 128.690 120.570 -0.005 0.000 2.315 7 I HA 0.386 4.566 4.170 0.018 0.000 0.291 7 I C -2.074 173.986 176.117 -0.096 0.000 1.006 7 I CA -2.212 59.062 61.300 -0.043 0.000 1.265 7 I CB 1.489 39.456 38.000 -0.054 0.000 1.387 7 I HN 0.485 nan 8.210 nan 0.000 0.475 8 P HA 0.075 nan 4.420 nan 0.000 0.261 8 P C -2.418 174.632 177.300 -0.417 0.000 1.183 8 P CA -0.738 62.034 63.100 -0.546 0.000 0.761 8 P CB -0.397 31.018 31.700 -0.475 0.000 0.785 9 P HA -0.071 nan 4.420 nan 0.000 0.269 9 P C 0.904 178.031 177.300 -0.288 0.000 1.215 9 P CA -0.072 62.867 63.100 -0.269 0.000 0.780 9 P CB 0.897 32.477 31.700 -0.201 0.000 0.898 10 Q N 1.985 121.643 119.800 -0.237 0.000 2.065 10 Q HA -0.248 4.102 4.340 0.018 0.000 0.213 10 Q C 1.619 177.420 176.000 -0.332 0.000 1.012 10 Q CA 2.505 58.141 55.803 -0.278 0.000 0.876 10 Q CB -0.297 28.297 28.738 -0.240 0.000 0.954 10 Q HN 0.555 nan 8.270 nan 0.000 0.413 11 E N -0.117 119.918 120.200 -0.275 0.000 2.455 11 E HA -0.210 4.150 4.350 0.018 0.000 0.202 11 E C 1.544 178.003 176.600 -0.236 0.000 1.045 11 E CA 0.763 57.010 56.400 -0.255 0.000 0.872 11 E CB -0.254 29.342 29.700 -0.174 0.000 0.792 11 E HN 0.379 nan 8.360 nan 0.000 0.542 12 Q N 0.649 120.288 119.800 -0.269 0.000 2.291 12 Q HA 0.092 4.443 4.340 0.018 0.000 0.205 12 Q C 1.103 176.985 176.000 -0.197 0.000 0.970 12 Q CA 0.243 55.898 55.803 -0.246 0.000 0.876 12 Q CB -0.264 28.236 28.738 -0.397 0.000 0.935 12 Q HN 0.425 nan 8.270 nan 0.000 0.455 13 I N 2.214 122.635 120.570 -0.249 0.000 2.556 13 I HA -0.049 4.131 4.170 0.018 0.000 0.284 13 I C 0.372 176.391 176.117 -0.163 0.000 1.114 13 I CA -0.042 61.124 61.300 -0.223 0.000 1.418 13 I CB 0.822 38.626 38.000 -0.327 0.000 1.394 13 I HN 0.095 nan 8.210 nan 0.000 0.552 14 T N 3.004 117.517 114.554 -0.069 0.000 2.926 14 T HA 0.069 4.430 4.350 0.018 0.000 0.307 14 T C 0.824 175.532 174.700 0.014 0.000 1.059 14 T CA -0.092 62.005 62.100 -0.005 0.000 1.122 14 T CB 1.220 70.120 68.868 0.053 0.000 0.972 14 T HN 0.768 nan 8.240 nan 0.000 0.545 15 Q N 1.776 121.594 119.800 0.031 0.000 2.016 15 Q HA -0.075 4.276 4.340 0.018 0.000 0.200 15 Q C 0.380 176.402 176.000 0.036 0.000 0.978 15 Q CA 1.303 57.125 55.803 0.032 0.000 0.833 15 Q CB -0.464 28.279 28.738 0.009 0.000 0.895 15 Q HN 0.894 nan 8.270 nan 0.000 0.427 16 H N 0.202 119.336 119.070 0.108 0.000 2.519 16 H HA 0.501 5.067 4.556 0.018 0.000 0.316 16 H C -0.070 175.342 175.328 0.140 0.000 1.065 16 H CA -0.450 55.675 56.048 0.128 0.000 1.264 16 H CB 1.474 31.290 29.762 0.090 0.000 1.413 16 H HN 0.489 nan 8.280 nan 0.000 0.465 17 G N 2.048 111.058 108.800 0.349 0.000 2.716 17 G HA2 0.178 4.148 3.960 0.018 0.000 0.251 17 G HA3 0.178 4.148 3.960 0.018 0.000 0.251 17 G C -0.409 174.578 174.900 0.145 0.000 1.224 17 G CA -0.457 44.802 45.100 0.264 0.000 0.891 17 G HN 0.548 nan 8.290 nan 0.000 0.561 18 S N 1.004 116.743 115.700 0.064 0.000 2.621 18 S HA 0.649 5.129 4.470 0.018 0.000 0.302 18 S C -2.336 172.238 174.600 -0.043 0.000 1.093 18 S CA -0.884 57.331 58.200 0.025 0.000 1.017 18 S CB 2.427 65.654 63.200 0.045 0.000 1.077 18 S HN 0.575 nan 8.310 nan 0.000 0.517 19 P HA 0.183 nan 4.420 nan 0.000 0.276 19 P C -0.827 176.486 177.300 0.021 0.000 1.244 19 P CA -0.064 62.915 63.100 -0.203 0.000 0.801 19 P CB -0.030 31.431 31.700 -0.398 0.000 1.006 20 Y N -0.400 119.872 120.300 -0.047 0.000 4.144 20 Y HA -0.243 4.319 4.550 0.019 0.000 0.216 20 Y C 1.541 177.451 175.900 0.017 0.000 1.115 20 Y CA 1.002 59.100 58.100 -0.004 0.000 1.729 20 Y CB -3.090 35.382 38.460 0.021 0.000 1.553 20 Y HN 0.791 nan 8.280 nan 0.000 0.633 21 G N -1.047 107.734 108.800 -0.031 0.000 2.189 21 G HA2 -0.404 3.567 3.960 0.018 0.000 0.267 21 G HA3 -0.404 3.567 3.960 0.018 0.000 0.267 21 G C 0.472 175.389 174.900 0.029 0.000 0.975 21 G CA 0.190 45.096 45.100 -0.324 0.000 0.644 21 G HN 0.489 nan 8.290 nan 0.000 0.537 22 R N 0.716 121.299 120.500 0.137 0.000 2.870 22 R HA 0.381 4.732 4.340 0.018 0.000 0.254 22 R C 0.283 176.635 176.300 0.087 0.000 1.392 22 R CA -0.458 55.725 56.100 0.139 0.000 1.322 22 R CB -1.254 29.120 30.300 0.123 0.000 1.205 22 R HN 0.276 nan 8.270 nan 0.000 0.597 23 c N 3.080 121.719 118.600 0.065 0.000 2.633 23 c HA 0.197 4.778 4.570 0.018 0.000 0.415 23 c C 1.475 175.592 174.090 0.045 0.000 1.393 23 c CA -0.316 56.041 56.329 0.047 0.000 1.700 23 c CB -0.718 41.823 42.510 0.051 0.000 2.541 23 c HN 0.800 nan 8.230 nan 0.000 0.603 24 A N 5.395 128.238 122.820 0.039 0.000 2.504 24 A HA 0.065 4.395 4.320 0.018 0.000 0.257 24 A C 0.658 178.244 177.584 0.003 0.000 1.136 24 A CA 0.204 52.254 52.037 0.022 0.000 0.823 24 A CB 0.071 19.085 19.000 0.023 0.000 1.085 24 A HN 0.912 nan 8.150 nan 0.000 0.521 25 N N 0.333 119.023 118.700 -0.016 0.000 2.492 25 N HA 0.155 4.906 4.740 0.018 0.000 0.260 25 N C 0.309 175.797 175.510 -0.037 0.000 1.215 25 N CA 0.631 53.656 53.050 -0.042 0.000 0.923 25 N CB 0.477 38.922 38.487 -0.071 0.000 1.092 25 N HN 0.590 nan 8.380 nan 0.000 0.448 26 K N -2.551 117.820 120.400 -0.049 0.000 3.500 26 K HA -0.189 4.141 4.320 0.018 0.000 0.313 26 K C 0.055 176.653 176.600 -0.004 0.000 1.338 26 K CA 1.316 57.583 56.287 -0.033 0.000 0.963 26 K CB -1.910 30.573 32.500 -0.028 0.000 1.267 26 K HN 0.844 nan 8.250 nan 0.000 0.448 27 T N -1.859 112.695 114.554 -0.001 0.000 2.864 27 T HA 0.731 5.091 4.350 0.018 0.000 0.289 27 T C -0.744 173.965 174.700 0.016 0.000 1.082 27 T CA -0.978 61.131 62.100 0.015 0.000 1.009 27 T CB 3.008 71.888 68.868 0.020 0.000 1.234 27 T HN 0.319 nan 8.240 nan 0.000 0.526 28 R N 0.157 120.673 120.500 0.025 0.000 2.734 28 R HA 0.677 5.028 4.340 0.018 0.000 0.271 28 R C -1.074 175.260 176.300 0.056 0.000 1.021 28 R CA -0.624 55.495 56.100 0.032 0.000 0.893 28 R CB 1.421 31.720 30.300 -0.001 0.000 1.244 28 R HN 1.048 nan 8.270 nan 0.000 0.464 29 A N 2.362 125.242 122.820 0.099 0.000 2.540 29 A HA 0.218 4.548 4.320 0.018 0.000 0.239 29 A C -0.051 177.617 177.584 0.140 0.000 1.061 29 A CA -0.240 51.890 52.037 0.154 0.000 0.758 29 A CB -0.041 19.165 19.000 0.343 0.000 0.991 29 A HN 0.551 nan 8.150 nan 0.000 0.502 30 L N 2.776 124.083 121.223 0.140 0.000 2.418 30 L HA 0.562 4.912 4.340 0.018 0.000 0.265 30 L C 0.970 177.939 176.870 0.165 0.000 1.143 30 L CA 0.738 55.641 54.840 0.105 0.000 0.809 30 L CB 1.254 43.354 42.059 0.067 0.000 1.124 30 L HN 0.906 nan 8.230 nan 0.000 0.456 31 T N 1.291 115.922 114.554 0.129 0.000 2.923 31 T HA 0.410 4.771 4.350 0.018 0.000 0.281 31 T C 0.974 175.745 174.700 0.119 0.000 0.995 31 T CA -0.215 61.993 62.100 0.180 0.000 0.985 31 T CB 1.180 70.155 68.868 0.179 0.000 1.114 31 T HN 0.380 nan 8.240 nan 0.000 0.548 32 V N 1.514 121.505 119.914 0.129 0.000 2.249 32 V HA 0.086 4.217 4.120 0.018 0.000 0.239 32 V C 3.135 179.268 176.094 0.066 0.000 1.038 32 V CA 2.103 64.461 62.300 0.096 0.000 1.005 32 V CB -1.396 30.487 31.823 0.099 0.000 0.646 32 V HN 1.075 nan 8.190 nan 0.000 0.455 33 A N -0.771 122.090 122.820 0.069 0.000 2.139 33 A HA -0.268 4.062 4.320 0.018 0.000 0.221 33 A C 2.048 179.647 177.584 0.024 0.000 1.159 33 A CA 2.103 54.167 52.037 0.046 0.000 0.662 33 A CB -0.460 18.570 19.000 0.049 0.000 0.796 33 A HN 0.716 nan 8.150 nan 0.000 0.463 34 E N -1.326 118.888 120.200 0.024 0.000 2.102 34 E HA -0.021 4.339 4.350 0.018 0.000 0.190 34 E C 1.898 178.477 176.600 -0.035 0.000 0.971 34 E CA 0.673 57.069 56.400 -0.007 0.000 0.821 34 E CB -0.171 29.525 29.700 -0.006 0.000 0.777 34 E HN 0.505 nan 8.360 nan 0.000 0.460 35 L N 1.693 122.897 121.223 -0.032 0.000 2.027 35 L HA -0.104 4.246 4.340 0.018 0.000 0.206 35 L C 2.151 178.988 176.870 -0.056 0.000 1.074 35 L CA 1.611 56.403 54.840 -0.080 0.000 0.745 35 L CB -0.242 41.755 42.059 -0.104 0.000 0.898 35 L HN -0.081 nan 8.230 nan 0.000 0.433 36 R N -0.395 120.098 120.500 -0.012 0.000 2.112 36 R HA -0.180 4.171 4.340 0.018 0.000 0.242 36 R C 2.103 178.398 176.300 -0.008 0.000 1.137 36 R CA 1.567 57.671 56.100 0.006 0.000 0.944 36 R CB -1.236 29.079 30.300 0.026 0.000 0.857 36 R HN 0.591 nan 8.270 nan 0.000 0.435 37 G N -0.185 108.606 108.800 -0.014 0.000 2.509 37 G HA2 -0.160 3.811 3.960 0.018 0.000 0.218 37 G HA3 -0.160 3.811 3.960 0.018 0.000 0.218 37 G C 0.484 175.362 174.900 -0.037 0.000 1.124 37 G CA 0.070 45.158 45.100 -0.020 0.000 0.776 37 G HN 0.214 nan 8.290 nan 0.000 0.547 38 S N 0.273 115.939 115.700 -0.056 0.000 2.399 38 S HA 0.489 4.970 4.470 0.018 0.000 0.301 38 S C 1.634 176.191 174.600 -0.071 0.000 1.093 38 S CA 0.036 58.190 58.200 -0.077 0.000 1.077 38 S CB 0.769 63.900 63.200 -0.115 0.000 0.980 38 S HN 0.266 nan 8.310 nan 0.000 0.494 39 G N 3.862 112.630 108.800 -0.054 0.000 2.484 39 G HA2 -0.183 3.788 3.960 0.018 0.000 0.215 39 G HA3 -0.183 3.788 3.960 0.018 0.000 0.215 39 G C 0.928 175.795 174.900 -0.055 0.000 1.219 39 G CA 0.902 45.976 45.100 -0.042 0.000 0.791 39 G HN 0.688 nan 8.290 nan 0.000 0.550 40 D N -0.203 120.157 120.400 -0.067 0.000 2.244 40 D HA -0.139 4.511 4.640 0.018 0.000 0.197 40 D C 2.265 178.514 176.300 -0.085 0.000 1.006 40 D CA 0.711 54.664 54.000 -0.078 0.000 0.888 40 D CB -0.126 40.612 40.800 -0.103 0.000 0.912 40 D HN 0.201 nan 8.370 nan 0.000 0.452 41 L N 0.196 121.349 121.223 -0.117 0.000 2.049 41 L HA -0.047 4.304 4.340 0.018 0.000 0.203 41 L C 2.224 179.011 176.870 -0.138 0.000 1.074 41 L CA 1.490 56.238 54.840 -0.153 0.000 0.749 41 L CB -0.534 41.401 42.059 -0.207 0.000 0.907 41 L HN 0.007 nan 8.230 nan 0.000 0.439 42 Q N -0.918 118.805 119.800 -0.129 0.000 2.112 42 Q HA -0.292 4.059 4.340 0.018 0.000 0.206 42 Q C 2.070 178.048 176.000 -0.037 0.000 0.987 42 Q CA 1.911 57.651 55.803 -0.105 0.000 0.858 42 Q CB -0.101 28.616 28.738 -0.034 0.000 0.905 42 Q HN 0.397 nan 8.270 nan 0.000 0.420 43 E N 0.171 120.360 120.200 -0.019 0.000 2.028 43 E HA -0.205 4.156 4.350 0.018 0.000 0.191 43 E C 1.633 178.234 176.600 0.002 0.000 0.988 43 E CA 1.144 57.548 56.400 0.007 0.000 0.799 43 E CB -0.437 29.259 29.700 -0.007 0.000 0.755 43 E HN 0.405 nan 8.360 nan 0.000 0.447 44 Y N 0.862 121.066 120.300 -0.161 0.000 2.102 44 Y HA -0.274 4.287 4.550 0.018 0.000 0.280 44 Y C 1.894 177.702 175.900 -0.153 0.000 1.178 44 Y CA 2.090 60.071 58.100 -0.198 0.000 1.146 44 Y CB -0.391 37.923 38.460 -0.244 0.000 0.968 44 Y HN 0.069 nan 8.280 nan 0.000 0.504 45 L N 0.396 121.523 121.223 -0.161 0.000 1.943 45 L HA -0.293 4.058 4.340 0.018 0.000 0.215 45 L C 2.850 179.682 176.870 -0.064 0.000 1.074 45 L CA 2.242 56.929 54.840 -0.255 0.000 0.759 45 L CB -0.867 40.933 42.059 -0.432 0.000 0.888 45 L HN 0.277 nan 8.230 nan 0.000 0.433 46 R N -0.457 120.086 120.500 0.072 0.000 2.117 46 R HA -0.261 4.090 4.340 0.018 0.000 0.243 46 R C 2.178 178.497 176.300 0.031 0.000 1.143 46 R CA 1.910 58.069 56.100 0.098 0.000 0.968 46 R CB -1.023 29.342 30.300 0.109 0.000 0.863 46 R HN 0.467 nan 8.270 nan 0.000 0.444 47 H N 0.470 119.473 119.070 -0.112 0.000 2.567 47 H HA 0.040 4.606 4.556 0.018 0.000 0.276 47 H C 0.575 175.785 175.328 -0.198 0.000 1.016 47 H CA 1.133 57.097 56.048 -0.139 0.000 1.186 47 H CB 0.567 30.243 29.762 -0.144 0.000 1.351 47 H HN 0.213 nan 8.280 nan 0.000 0.605 48 V N 0.297 120.150 119.914 -0.101 0.000 3.509 48 V HA 0.079 4.210 4.120 0.018 0.000 0.286 48 V C -0.174 175.886 176.094 -0.056 0.000 1.618 48 V CA 0.175 62.390 62.300 -0.143 0.000 1.088 48 V CB 0.673 32.301 31.823 -0.326 0.000 0.909 48 V HN 0.247 nan 8.190 nan 0.000 0.429 49 T N 4.366 118.925 114.554 0.008 0.000 2.727 49 T HA 0.497 4.858 4.350 0.018 0.000 0.298 49 T C 0.145 174.895 174.700 0.084 0.000 0.942 49 T CA -0.357 61.820 62.100 0.129 0.000 0.997 49 T CB 0.739 69.736 68.868 0.215 0.000 0.917 49 T HN 0.224 nan 8.240 nan 0.000 0.487 50 R N 1.833 122.392 120.500 0.098 0.000 2.603 50 R HA 0.738 5.089 4.340 0.018 0.000 0.231 50 R C 1.281 177.589 176.300 0.014 0.000 1.263 50 R CA -0.494 55.617 56.100 0.019 0.000 1.102 50 R CB -0.575 29.735 30.300 0.016 0.000 1.527 50 R HN 0.829 nan 8.270 nan 0.000 0.554 51 G N 0.167 108.924 108.800 -0.071 0.000 2.595 51 G HA2 -0.299 3.672 3.960 0.018 0.000 0.382 51 G HA3 -0.299 3.672 3.960 0.018 0.000 0.382 51 G C -0.610 174.219 174.900 -0.118 0.000 1.327 51 G CA 0.421 45.455 45.100 -0.111 0.000 0.916 51 G HN 0.689 nan 8.290 nan 0.000 0.547 52 W N 1.305 122.636 121.300 0.052 0.000 2.136 52 W HA 0.516 5.186 4.660 0.018 0.000 0.436 52 W C 0.783 177.515 176.519 0.354 0.000 0.624 52 W CA -0.186 57.239 57.345 0.133 0.000 2.276 52 W CB 0.058 29.494 29.460 -0.040 0.000 1.277 52 W HN 0.465 nan 8.180 nan 0.000 0.595 53 S N 1.449 117.374 115.700 0.375 0.000 2.562 53 S HA 0.524 5.004 4.470 0.018 0.000 0.275 53 S C -0.056 174.529 174.600 -0.026 0.000 1.281 53 S CA -0.381 57.879 58.200 0.099 0.000 1.045 53 S CB 1.375 64.617 63.200 0.069 0.000 0.962 53 S HN 0.060 nan 8.310 nan 0.000 0.503 54 I N 2.369 122.748 120.570 -0.317 0.000 2.569 54 I HA 0.529 4.710 4.170 0.018 0.000 0.296 54 I C -1.242 174.587 176.117 -0.480 0.000 1.028 54 I CA -0.652 60.480 61.300 -0.279 0.000 1.082 54 I CB 1.672 39.503 38.000 -0.281 0.000 1.264 54 I HN 0.477 nan 8.210 nan 0.000 0.429 55 F N 2.617 122.510 119.950 -0.095 0.000 2.561 55 F HA 0.683 5.221 4.527 0.017 0.000 0.321 55 F C 0.398 176.105 175.800 -0.155 0.000 1.065 55 F CA -0.810 57.044 58.000 -0.243 0.000 0.934 55 F CB 1.734 40.367 39.000 -0.612 0.000 1.215 55 F HN 0.363 nan 8.300 nan 0.000 0.471 56 A N 3.146 125.929 122.820 -0.062 0.000 2.328 56 A HA 0.750 5.081 4.320 0.018 0.000 0.284 56 A C -0.887 176.698 177.584 0.002 0.000 1.160 56 A CA -0.393 51.614 52.037 -0.050 0.000 0.818 56 A CB 0.234 19.123 19.000 -0.185 0.000 1.087 56 A HN 0.744 nan 8.150 nan 0.000 0.504 57 L N 1.832 123.124 121.223 0.114 0.000 2.341 57 L HA 0.271 4.622 4.340 0.018 0.000 0.267 57 L C 1.067 178.100 176.870 0.272 0.000 1.009 57 L CA -0.708 54.245 54.840 0.189 0.000 0.819 57 L CB 1.585 43.768 42.059 0.205 0.000 1.323 57 L HN 0.996 nan 8.230 nan 0.000 0.425 58 Y N 2.255 122.705 120.300 0.249 0.000 2.102 58 Y HA -0.314 4.247 4.550 0.018 0.000 0.280 58 Y C 1.624 177.684 175.900 0.267 0.000 1.178 58 Y CA 2.397 60.720 58.100 0.372 0.000 1.146 58 Y CB 0.056 38.659 38.460 0.239 0.000 0.968 58 Y HN 0.743 nan 8.280 nan 0.000 0.504 59 D N -1.177 119.202 120.400 -0.036 0.000 2.440 59 D HA 0.379 5.030 4.640 0.018 0.000 0.216 59 D C 0.861 177.158 176.300 -0.005 0.000 1.150 59 D CA 0.792 54.709 54.000 -0.140 0.000 0.832 59 D CB 0.322 41.103 40.800 -0.031 0.000 0.992 59 D HN 0.435 nan 8.370 nan 0.000 0.502 60 G N -0.122 108.718 108.800 0.068 0.000 2.348 60 G HA2 0.447 4.418 3.960 0.018 0.000 0.296 60 G HA3 0.447 4.418 3.960 0.018 0.000 0.296 60 G C -1.336 173.632 174.900 0.115 0.000 1.258 60 G CA -0.256 44.892 45.100 0.080 0.000 0.868 60 G HN 0.225 nan 8.290 nan 0.000 0.488 61 T N -2.511 112.113 114.554 0.117 0.000 2.907 61 T HA 0.631 4.991 4.350 0.018 0.000 0.292 61 T C -1.642 173.203 174.700 0.242 0.000 1.043 61 T CA -0.586 61.598 62.100 0.140 0.000 1.003 61 T CB 2.482 71.380 68.868 0.050 0.000 1.084 61 T HN 1.029 nan 8.240 nan 0.000 0.483 62 Y N 2.195 122.586 120.300 0.150 0.000 2.426 62 Y HA 0.552 5.112 4.550 0.018 0.000 0.325 62 Y C -1.492 174.554 175.900 0.243 0.000 0.989 62 Y CA -1.893 56.344 58.100 0.228 0.000 1.284 62 Y CB 0.265 38.962 38.460 0.394 0.000 1.104 62 Y HN 0.617 nan 8.280 nan 0.000 0.481 63 L N 6.551 127.588 121.223 -0.310 0.000 2.342 63 L HA 0.609 4.959 4.340 0.018 0.000 0.285 63 L C 0.846 177.415 176.870 -0.501 0.000 1.095 63 L CA 0.252 54.852 54.840 -0.399 0.000 0.843 63 L CB 0.282 42.075 42.059 -0.442 0.000 1.201 63 L HN 0.740 nan 8.230 nan 0.000 0.445 64 G N 0.755 109.372 108.800 -0.305 0.000 2.857 64 G HA2 0.679 4.649 3.960 0.018 0.000 0.217 64 G HA3 0.679 4.649 3.960 0.018 0.000 0.217 64 G C 0.419 175.359 174.900 0.065 0.000 1.357 64 G CA -0.284 44.685 45.100 -0.218 0.000 1.033 64 G HN 0.890 nan 8.290 nan 0.000 0.571 65 G N -0.222 108.607 108.800 0.048 0.000 2.652 65 G HA2 -0.321 3.650 3.960 0.018 0.000 0.318 65 G HA3 -0.321 3.650 3.960 0.018 0.000 0.318 65 G C 1.117 175.919 174.900 -0.164 0.000 1.295 65 G CA 0.915 45.993 45.100 -0.037 0.000 0.999 65 G HN 0.642 nan 8.290 nan 0.000 0.548 66 E N -0.240 119.700 120.200 -0.433 0.000 2.273 66 E HA -0.127 4.234 4.350 0.018 0.000 0.198 66 E C 2.113 178.386 176.600 -0.544 0.000 1.002 66 E CA 1.795 57.692 56.400 -0.839 0.000 0.828 66 E CB -0.274 28.140 29.700 -2.144 0.000 0.747 66 E HN 0.678 nan 8.360 nan 0.000 0.491 67 Y N -0.239 119.955 120.300 -0.176 0.000 2.571 67 Y HA 0.002 4.563 4.550 0.018 0.000 0.294 67 Y C 1.981 177.881 175.900 -0.001 0.000 1.141 67 Y CA 0.809 58.961 58.100 0.085 0.000 1.308 67 Y CB 0.269 38.810 38.460 0.135 0.000 1.002 67 Y HN 0.200 nan 8.280 nan 0.000 0.551 68 G N -0.839 108.003 108.800 0.069 0.000 3.626 68 G HA2 -0.045 3.925 3.960 0.018 0.000 0.241 68 G HA3 -0.045 3.925 3.960 0.018 0.000 0.241 68 G C 0.760 175.669 174.900 0.015 0.000 1.824 68 G CA -0.236 44.885 45.100 0.034 0.000 1.511 68 G HN 0.844 nan 8.290 nan 0.000 0.600 69 G N -0.834 107.962 108.800 -0.007 0.000 4.154 69 G HA2 0.500 4.470 3.960 0.018 0.000 0.228 69 G HA3 0.500 4.470 3.960 0.018 0.000 0.228 69 G C -0.295 174.652 174.900 0.078 0.000 2.157 69 G CA 0.543 45.634 45.100 -0.016 0.000 1.088 69 G HN 1.424 nan 8.290 nan 0.000 0.506 70 V N 1.632 121.527 119.914 -0.032 0.000 2.614 70 V HA 0.398 4.529 4.120 0.018 0.000 0.291 70 V C 0.741 176.919 176.094 0.140 0.000 1.049 70 V CA -0.138 62.200 62.300 0.063 0.000 1.038 70 V CB 1.611 33.463 31.823 0.049 0.000 0.980 70 V HN 0.341 nan 8.190 nan 0.000 0.481 71 I N 4.944 125.634 120.570 0.201 0.000 2.347 71 I HA 0.308 4.489 4.170 0.018 0.000 0.283 71 I C 0.332 176.530 176.117 0.134 0.000 1.058 71 I CA -0.274 61.165 61.300 0.232 0.000 1.202 71 I CB 0.606 38.725 38.000 0.198 0.000 1.386 71 I HN 0.593 nan 8.210 nan 0.000 0.475 72 K N 4.541 125.008 120.400 0.111 0.000 2.234 72 K HA 0.203 4.533 4.320 0.018 0.000 0.282 72 K C -0.087 176.556 176.600 0.071 0.000 1.039 72 K CA -0.681 55.647 56.287 0.067 0.000 0.928 72 K CB 1.170 33.689 32.500 0.031 0.000 1.039 72 K HN 0.389 nan 8.250 nan 0.000 0.470 73 D N 0.605 121.038 120.400 0.055 0.000 2.278 73 D HA 0.193 4.844 4.640 0.018 0.000 0.240 73 D C 0.580 176.901 176.300 0.035 0.000 1.347 73 D CA 0.699 54.727 54.000 0.047 0.000 0.945 73 D CB 0.938 41.759 40.800 0.036 0.000 1.175 73 D HN 0.734 nan 8.370 nan 0.000 0.519 74 G N -1.769 107.043 108.800 0.021 0.000 2.450 74 G HA2 0.384 4.355 3.960 0.018 0.000 0.273 74 G HA3 0.384 4.355 3.960 0.018 0.000 0.273 74 G C -1.350 173.534 174.900 -0.026 0.000 1.221 74 G CA -0.187 44.914 45.100 0.002 0.000 0.900 74 G HN 0.506 nan 8.290 nan 0.000 0.483 75 T N 1.778 116.300 114.554 -0.053 0.000 2.893 75 T HA 0.720 5.081 4.350 0.018 0.000 0.291 75 T C -2.733 171.851 174.700 -0.192 0.000 1.028 75 T CA -1.464 60.578 62.100 -0.098 0.000 0.995 75 T CB 2.065 70.887 68.868 -0.077 0.000 1.051 75 T HN 0.407 nan 8.240 nan 0.000 0.470 76 P HA 0.188 nan 4.420 nan 0.000 0.263 76 P C 0.925 177.922 177.300 -0.505 0.000 1.195 76 P CA 0.772 63.516 63.100 -0.594 0.000 0.762 76 P CB 0.416 31.828 31.700 -0.480 0.000 0.799 77 G N 3.339 111.710 108.800 -0.715 0.000 2.228 77 G HA2 -0.358 3.612 3.960 0.018 0.000 0.270 77 G HA3 -0.358 3.612 3.960 0.018 0.000 0.270 77 G C 1.269 175.929 174.900 -0.400 0.000 0.976 77 G CA 0.659 45.079 45.100 -1.133 0.000 0.636 77 G HN 0.716 nan 8.290 nan 0.000 0.542 78 G N 0.734 109.439 108.800 -0.159 0.000 2.440 78 G HA2 0.151 4.121 3.960 0.018 0.000 0.218 78 G HA3 0.151 4.121 3.960 0.018 0.000 0.218 78 G C 1.767 176.721 174.900 0.091 0.000 1.154 78 G CA 2.148 47.231 45.100 -0.028 0.000 0.767 78 G HN 1.680 nan 8.290 nan 0.000 0.552 79 A N -0.267 122.666 122.820 0.189 0.000 2.276 79 A HA 0.443 4.774 4.320 0.018 0.000 0.212 79 A C 1.413 179.143 177.584 0.243 0.000 1.230 79 A CA -0.013 52.126 52.037 0.170 0.000 0.844 79 A CB -0.397 18.674 19.000 0.118 0.000 0.860 79 A HN 0.226 nan 8.150 nan 0.000 0.486 80 F N -0.156 119.784 119.950 -0.016 0.000 2.771 80 F HA -0.028 4.509 4.527 0.017 0.000 0.299 80 F C 1.828 177.627 175.800 -0.002 0.000 1.177 80 F CA -0.023 57.980 58.000 0.005 0.000 1.450 80 F CB -0.297 38.721 39.000 0.029 0.000 1.114 80 F HN 0.300 nan 8.300 nan 0.000 0.587 81 D N 0.348 120.835 120.400 0.146 0.000 2.123 81 D HA -0.130 4.521 4.640 0.018 0.000 0.196 81 D C 1.266 177.565 176.300 -0.002 0.000 0.992 81 D CA 0.903 54.938 54.000 0.058 0.000 0.833 81 D CB 0.079 40.897 40.800 0.030 0.000 0.954 81 D HN 0.015 nan 8.370 nan 0.000 0.455 82 L N 0.548 121.747 121.223 -0.041 0.000 2.416 82 L HA 0.049 4.399 4.340 0.018 0.000 0.212 82 L C 2.000 178.772 176.870 -0.165 0.000 1.200 82 L CA 0.626 55.396 54.840 -0.117 0.000 0.841 82 L CB 0.021 41.984 42.059 -0.160 0.000 1.299 82 L HN -0.209 nan 8.230 nan 0.000 0.538 83 K N -1.223 119.046 120.400 -0.218 0.000 2.211 83 K HA 0.134 4.464 4.320 0.018 0.000 0.201 83 K C -0.230 176.223 176.600 -0.246 0.000 1.052 83 K CA 0.767 56.909 56.287 -0.242 0.000 0.973 83 K CB 0.172 32.535 32.500 -0.228 0.000 0.766 83 K HN 0.574 nan 8.250 nan 0.000 0.466 84 T N 1.023 115.422 114.554 -0.259 0.000 2.971 84 T HA 0.215 4.575 4.350 0.018 0.000 0.304 84 T C -1.028 173.539 174.700 -0.222 0.000 1.038 84 T CA -0.640 61.346 62.100 -0.190 0.000 1.007 84 T CB 2.260 71.091 68.868 -0.062 0.000 1.055 84 T HN -0.135 nan 8.240 nan 0.000 0.451 85 T N 3.318 117.742 114.554 -0.217 0.000 2.794 85 T HA 0.562 4.923 4.350 0.018 0.000 0.280 85 T C -0.416 174.218 174.700 -0.110 0.000 0.987 85 T CA -0.528 61.422 62.100 -0.250 0.000 0.993 85 T CB 0.293 68.924 68.868 -0.394 0.000 0.939 85 T HN 0.281 nan 8.240 nan 0.000 0.449 86 F N 1.966 121.935 119.950 0.031 0.000 2.456 86 F HA 0.330 4.867 4.527 0.017 0.000 0.358 86 F C 0.691 176.479 175.800 -0.020 0.000 1.095 86 F CA -1.237 56.761 58.000 -0.004 0.000 1.216 86 F CB 0.065 39.026 39.000 -0.065 0.000 1.125 86 F HN 0.471 nan 8.300 nan 0.000 0.549 87 c N 5.574 124.291 118.600 0.196 0.000 2.379 87 c HA 0.608 5.189 4.570 0.018 0.000 0.323 87 c C 0.132 174.243 174.090 0.035 0.000 1.262 87 c CA -0.965 55.419 56.329 0.092 0.000 1.581 87 c CB 0.771 43.323 42.510 0.071 0.000 2.221 87 c HN 0.593 nan 8.230 nan 0.000 0.497 88 I N 3.148 123.723 120.570 0.009 0.000 2.488 88 I HA 0.433 4.614 4.170 0.018 0.000 0.299 88 I C 0.199 176.305 176.117 -0.018 0.000 0.984 88 I CA -0.383 60.890 61.300 -0.045 0.000 1.250 88 I CB 0.940 38.896 38.000 -0.073 0.000 1.389 88 I HN 0.619 nan 8.210 nan 0.000 0.488 89 M N 4.426 124.006 119.600 -0.034 0.000 2.288 89 M HA 0.215 4.706 4.480 0.018 0.000 0.334 89 M C 1.003 177.359 176.300 0.094 0.000 1.150 89 M CA -0.190 55.121 55.300 0.019 0.000 1.118 89 M CB 1.224 33.829 32.600 0.008 0.000 1.501 89 M HN 0.759 nan 8.290 nan 0.000 0.462 90 T N -3.407 111.240 114.554 0.154 0.000 3.014 90 T HA 0.096 4.457 4.350 0.018 0.000 0.250 90 T C 0.541 175.464 174.700 0.373 0.000 1.060 90 T CA 0.004 62.269 62.100 0.274 0.000 1.040 90 T CB -0.238 68.717 68.868 0.144 0.000 0.971 90 T HN 0.666 nan 8.240 nan 0.000 0.497 91 T N 2.698 117.425 114.554 0.288 0.000 2.753 91 T HA 0.487 4.848 4.350 0.018 0.000 0.297 91 T C -0.494 174.325 174.700 0.199 0.000 0.981 91 T CA -0.658 61.615 62.100 0.288 0.000 0.956 91 T CB 1.481 70.484 68.868 0.225 0.000 0.936 91 T HN 0.194 nan 8.240 nan 0.000 0.463 92 R N 2.919 123.505 120.500 0.144 0.000 2.310 92 R HA 0.276 4.626 4.340 0.018 0.000 0.324 92 R C -0.577 175.732 176.300 0.014 0.000 0.955 92 R CA -0.755 55.425 56.100 0.134 0.000 0.830 92 R CB 0.449 30.951 30.300 0.337 0.000 1.154 92 R HN 0.373 nan 8.270 nan 0.000 0.458 93 N N 2.273 120.986 118.700 0.020 0.000 3.127 93 N HA -0.012 4.738 4.740 0.018 0.000 0.317 93 N C 0.509 176.020 175.510 0.002 0.000 1.242 93 N CA 0.315 53.364 53.050 -0.001 0.000 1.203 93 N CB 0.482 38.973 38.487 0.007 0.000 1.462 93 N HN 0.571 nan 8.380 nan 0.000 0.546 94 T N 0.497 115.050 114.554 -0.001 0.000 2.924 94 T HA -0.281 4.079 4.350 0.018 0.000 0.256 94 T C 1.341 176.051 174.700 0.017 0.000 1.033 94 T CA 1.624 63.736 62.100 0.019 0.000 1.165 94 T CB -0.628 68.263 68.868 0.037 0.000 0.814 94 T HN 0.707 nan 8.240 nan 0.000 0.509 95 G N 1.408 110.214 108.800 0.010 0.000 2.356 95 G HA2 -0.280 3.691 3.960 0.018 0.000 0.296 95 G HA3 -0.280 3.691 3.960 0.018 0.000 0.296 95 G C -0.032 174.878 174.900 0.015 0.000 1.022 95 G CA 0.750 45.856 45.100 0.011 0.000 0.961 95 G HN 0.579 nan 8.290 nan 0.000 0.510 96 Q N -0.490 119.321 119.800 0.018 0.000 2.547 96 Q HA 0.593 4.943 4.340 0.018 0.000 0.181 96 Q C -1.960 174.060 176.000 0.032 0.000 1.005 96 Q CA -1.222 54.594 55.803 0.023 0.000 1.005 96 Q CB 1.216 29.964 28.738 0.017 0.000 1.574 96 Q HN 0.364 nan 8.270 nan 0.000 0.499 97 P HA 0.283 nan 4.420 nan 0.000 0.293 97 P C -1.702 175.641 177.300 0.071 0.000 1.291 97 P CA -0.353 62.775 63.100 0.047 0.000 0.867 97 P CB 1.246 32.964 31.700 0.031 0.000 1.074 98 A N 2.386 125.251 122.820 0.075 0.000 2.981 98 A HA 0.401 4.732 4.320 0.018 0.000 0.280 98 A C 0.632 178.257 177.584 0.068 0.000 1.797 98 A CA -0.016 52.087 52.037 0.110 0.000 1.456 98 A CB -1.449 17.632 19.000 0.134 0.000 1.057 98 A HN 0.562 nan 8.150 nan 0.000 0.602 99 T N -1.159 113.426 114.554 0.052 0.000 2.829 99 T HA 0.408 4.769 4.350 0.018 0.000 0.280 99 T C -0.437 174.195 174.700 -0.114 0.000 0.999 99 T CA -0.614 61.432 62.100 -0.089 0.000 0.983 99 T CB 1.458 70.173 68.868 -0.254 0.000 0.968 99 T HN 0.398 nan 8.240 nan 0.000 0.446 100 D N 2.258 122.588 120.400 -0.117 0.000 2.482 100 D HA -0.011 4.640 4.640 0.018 0.000 0.244 100 D C 0.116 176.290 176.300 -0.210 0.000 1.242 100 D CA -0.130 53.841 54.000 -0.048 0.000 1.097 100 D CB -0.179 40.657 40.800 0.060 0.000 1.109 100 D HN 0.471 nan 8.370 nan 0.000 0.510 101 H N 3.083 122.064 119.070 -0.149 0.000 2.646 101 H HA 0.190 4.756 4.556 0.017 0.000 0.325 101 H C -0.390 174.755 175.328 -0.304 0.000 1.075 101 H CA -0.276 55.584 56.048 -0.314 0.000 1.421 101 H CB 0.547 30.191 29.762 -0.197 0.000 1.461 101 H HN 0.429 nan 8.280 nan 0.000 0.525 102 Y N 0.767 120.804 120.300 -0.438 0.000 2.536 102 Y HA 0.482 5.043 4.550 0.017 0.000 0.347 102 Y C -1.831 173.731 175.900 -0.563 0.000 1.000 102 Y CA -1.826 55.980 58.100 -0.491 0.000 1.051 102 Y CB 0.695 38.642 38.460 -0.856 0.000 1.259 102 Y HN 0.285 nan 8.280 nan 0.000 0.468 103 Y N 0.945 121.291 120.300 0.075 0.000 2.332 103 Y HA 0.588 5.149 4.550 0.018 0.000 0.326 103 Y C -0.061 175.871 175.900 0.053 0.000 0.978 103 Y CA -1.031 57.100 58.100 0.052 0.000 1.205 103 Y CB 1.941 40.385 38.460 -0.028 0.000 1.131 103 Y HN 0.719 nan 8.280 nan 0.000 0.462 104 S N 1.387 117.194 115.700 0.178 0.000 2.632 104 S HA 0.134 4.615 4.470 0.018 0.000 0.267 104 S C 0.769 175.429 174.600 0.101 0.000 1.276 104 S CA -0.483 57.780 58.200 0.106 0.000 0.998 104 S CB 0.477 63.720 63.200 0.071 0.000 0.953 104 S HN 0.884 nan 8.310 nan 0.000 0.547 105 N N -0.959 117.786 118.700 0.075 0.000 2.732 105 N HA -0.187 4.563 4.740 0.018 0.000 0.250 105 N C -0.013 175.557 175.510 0.099 0.000 1.097 105 N CA 0.879 53.974 53.050 0.075 0.000 0.812 105 N CB -1.469 37.057 38.487 0.064 0.000 1.148 105 N HN 0.529 nan 8.380 nan 0.000 0.572 106 V N -3.436 116.554 119.914 0.126 0.000 3.264 106 V HA 0.693 4.823 4.120 0.018 0.000 0.304 106 V C 0.764 176.994 176.094 0.226 0.000 1.086 106 V CA 0.160 62.566 62.300 0.178 0.000 1.090 106 V CB 1.713 33.657 31.823 0.201 0.000 1.112 106 V HN 0.143 nan 8.190 nan 0.000 0.472 107 T N 1.916 116.616 114.554 0.242 0.000 2.881 107 T HA 0.737 5.098 4.350 0.018 0.000 0.290 107 T C -0.109 174.666 174.700 0.125 0.000 1.000 107 T CA 0.160 62.368 62.100 0.180 0.000 0.978 107 T CB 1.367 70.286 68.868 0.086 0.000 0.997 107 T HN 1.322 nan 8.240 nan 0.000 0.443 108 A N 3.223 126.056 122.820 0.023 0.000 2.401 108 A HA 0.726 5.057 4.320 0.018 0.000 0.259 108 A C 0.530 178.048 177.584 -0.110 0.000 1.103 108 A CA -0.189 51.613 52.037 -0.392 0.000 0.789 108 A CB -0.073 18.648 19.000 -0.465 0.000 1.035 108 A HN 0.882 nan 8.150 nan 0.000 0.491 109 T N -0.012 114.425 114.554 -0.195 0.000 2.681 109 T HA 0.626 4.987 4.350 0.018 0.000 0.296 109 T C -0.603 174.062 174.700 -0.058 0.000 1.157 109 T CA -1.218 60.880 62.100 -0.003 0.000 1.025 109 T CB 0.596 69.447 68.868 -0.029 0.000 1.441 109 T HN 0.744 nan 8.240 nan 0.000 0.504 110 R N 0.755 121.279 120.500 0.040 0.000 2.533 110 R HA -0.132 4.219 4.340 0.018 0.000 0.280 110 R C -0.612 175.723 176.300 0.058 0.000 0.989 110 R CA -0.023 56.117 56.100 0.066 0.000 0.864 110 R CB -1.630 28.722 30.300 0.086 0.000 2.274 110 R HN 0.445 nan 8.270 nan 0.000 0.522 111 L N 3.137 124.332 121.223 -0.047 0.000 2.395 111 L HA 0.509 4.860 4.340 0.018 0.000 0.269 111 L C 0.537 177.365 176.870 -0.070 0.000 1.133 111 L CA -0.409 54.353 54.840 -0.130 0.000 0.812 111 L CB 0.818 42.673 42.059 -0.339 0.000 1.125 111 L HN 0.426 nan 8.230 nan 0.000 0.452 112 L N 2.432 123.589 121.223 -0.109 0.000 2.431 112 L HA 0.673 5.023 4.340 0.018 0.000 0.266 112 L C -0.709 176.053 176.870 -0.180 0.000 0.978 112 L CA -0.005 54.711 54.840 -0.208 0.000 0.822 112 L CB 2.094 43.846 42.059 -0.512 0.000 1.310 112 L HN 0.808 nan 8.230 nan 0.000 0.409 113 S N 1.764 117.371 115.700 -0.155 0.000 2.556 113 S HA 0.932 5.412 4.470 0.018 0.000 0.271 113 S C -1.017 173.519 174.600 -0.106 0.000 1.135 113 S CA -0.277 57.853 58.200 -0.116 0.000 0.858 113 S CB 1.861 65.013 63.200 -0.080 0.000 1.114 113 S HN 0.882 nan 8.310 nan 0.000 0.468 114 S N 0.101 115.748 115.700 -0.088 0.000 2.570 114 S HA 0.653 5.134 4.470 0.018 0.000 0.270 114 S C -0.615 173.942 174.600 -0.073 0.000 1.149 114 S CA -0.901 57.251 58.200 -0.080 0.000 0.837 114 S CB 0.824 63.968 63.200 -0.095 0.000 1.124 114 S HN 0.830 nan 8.310 nan 0.000 0.465 115 T N 3.248 117.757 114.554 -0.075 0.000 2.908 115 T HA 0.194 4.555 4.350 0.018 0.000 0.301 115 T C 1.027 175.621 174.700 -0.177 0.000 1.019 115 T CA 0.535 62.575 62.100 -0.099 0.000 1.152 115 T CB -0.423 68.393 68.868 -0.086 0.000 0.966 115 T HN 0.793 nan 8.240 nan 0.000 0.540 116 N N 0.531 119.052 118.700 -0.298 0.000 2.690 116 N HA -0.215 4.536 4.740 0.018 0.000 0.249 116 N C 0.389 175.567 175.510 -0.553 0.000 1.125 116 N CA 1.250 53.897 53.050 -0.671 0.000 0.794 116 N CB -0.399 37.774 38.487 -0.523 0.000 1.152 116 N HN 0.630 nan 8.380 nan 0.000 0.571 117 S N -1.070 114.521 115.700 -0.182 0.000 3.362 117 S HA 0.572 5.053 4.470 0.018 0.000 0.235 117 S C 0.164 174.787 174.600 0.039 0.000 1.026 117 S CA -0.471 57.695 58.200 -0.056 0.000 1.257 117 S CB 1.122 64.263 63.200 -0.098 0.000 1.187 117 S HN 0.383 nan 8.310 nan 0.000 0.660 118 R N 0.252 120.691 120.500 -0.103 0.000 2.700 118 R HA 0.725 5.076 4.340 0.018 0.000 0.253 118 R C -1.261 174.943 176.300 -0.160 0.000 1.091 118 R CA -0.711 55.283 56.100 -0.176 0.000 1.104 118 R CB 0.343 30.459 30.300 -0.307 0.000 1.202 118 R HN 0.419 nan 8.270 nan 0.000 0.532 119 L N 0.610 121.741 121.223 -0.154 0.000 2.313 119 L HA 0.498 4.849 4.340 0.018 0.000 0.283 119 L C -1.486 175.353 176.870 -0.051 0.000 1.013 119 L CA -0.201 54.586 54.840 -0.087 0.000 0.816 119 L CB 1.446 43.495 42.059 -0.017 0.000 1.236 119 L HN 0.815 nan 8.230 nan 0.000 0.419 120 c N 3.351 121.929 118.600 -0.036 0.000 2.848 120 c HA 1.020 5.601 4.570 0.018 0.000 0.317 120 c C -0.028 174.118 174.090 0.093 0.000 1.260 120 c CA -0.532 55.847 56.329 0.083 0.000 1.656 120 c CB 1.280 43.923 42.510 0.221 0.000 2.174 120 c HN 1.088 nan 8.230 nan 0.000 0.479 121 A N 0.393 123.253 122.820 0.067 0.000 2.520 121 A HA 0.746 5.077 4.320 0.018 0.000 0.298 121 A C -1.396 176.000 177.584 -0.313 0.000 1.051 121 A CA -0.308 51.626 52.037 -0.173 0.000 0.690 121 A CB 0.959 19.680 19.000 -0.465 0.000 1.281 121 A HN 0.813 nan 8.150 nan 0.000 0.402 122 V N 2.202 121.852 119.914 -0.439 0.000 2.320 122 V HA 0.296 4.426 4.120 0.018 0.000 0.265 122 V C -0.782 175.037 176.094 -0.457 0.000 1.048 122 V CA -0.025 61.898 62.300 -0.629 0.000 0.865 122 V CB -0.422 30.944 31.823 -0.761 0.000 1.043 122 V HN 0.622 nan 8.190 nan 0.000 0.474 123 F N 4.877 124.652 119.950 -0.292 0.000 2.438 123 F HA 0.391 4.929 4.527 0.017 0.000 0.360 123 F C 0.681 176.383 175.800 -0.163 0.000 1.118 123 F CA -0.065 57.840 58.000 -0.159 0.000 1.164 123 F CB 1.101 40.034 39.000 -0.112 0.000 1.131 123 F HN 0.460 nan 8.300 nan 0.000 0.527 124 V N 2.737 122.680 119.914 0.047 0.000 3.336 124 V HA 0.711 4.842 4.120 0.018 0.000 0.314 124 V C -0.387 175.751 176.094 0.073 0.000 1.088 124 V CA -0.920 61.394 62.300 0.024 0.000 1.033 124 V CB 1.945 33.765 31.823 -0.004 0.000 1.181 124 V HN 0.821 nan 8.190 nan 0.000 0.449 125 R N 0.393 120.925 120.500 0.054 0.000 2.937 125 R HA 0.331 4.682 4.340 0.018 0.000 0.273 125 R C -0.366 175.962 176.300 0.046 0.000 1.176 125 R CA 0.472 56.608 56.100 0.061 0.000 1.132 125 R CB 1.177 31.523 30.300 0.077 0.000 1.270 125 R HN 1.309 nan 8.270 nan 0.000 0.425 126 S N 1.934 117.658 115.700 0.039 0.000 3.561 126 S HA -0.222 4.259 4.470 0.018 0.000 0.318 126 S C 1.027 175.645 174.600 0.030 0.000 1.181 126 S CA 1.683 59.902 58.200 0.033 0.000 0.916 126 S CB -1.442 61.779 63.200 0.035 0.000 0.966 126 S HN 1.389 nan 8.310 nan 0.000 0.550 127 G N -0.543 108.273 108.800 0.027 0.000 2.363 127 G HA2 -0.339 3.631 3.960 0.018 0.000 0.238 127 G HA3 -0.339 3.631 3.960 0.018 0.000 0.238 127 G C -0.126 174.788 174.900 0.024 0.000 1.062 127 G CA 0.463 45.576 45.100 0.023 0.000 0.629 127 G HN 0.626 nan 8.290 nan 0.000 0.514 128 Q N 1.794 121.614 119.800 0.032 0.000 2.327 128 Q HA 0.492 4.843 4.340 0.018 0.000 0.254 128 Q C -1.958 174.058 176.000 0.026 0.000 0.952 128 Q CA -1.803 54.023 55.803 0.040 0.000 0.884 128 Q CB 0.738 29.506 28.738 0.051 0.000 1.224 128 Q HN 0.290 nan 8.270 nan 0.000 0.422 129 P HA 0.057 nan 4.420 nan 0.000 0.285 129 P C 0.146 177.440 177.300 -0.010 0.000 1.282 129 P CA 0.011 63.070 63.100 -0.068 0.000 0.778 129 P CB 0.671 32.329 31.700 -0.071 0.000 1.222 130 V N -2.855 117.022 119.914 -0.061 0.000 3.887 130 V HA 0.202 4.333 4.120 0.018 0.000 0.171 130 V C 0.085 176.106 176.094 -0.122 0.000 1.450 130 V CA 0.409 62.703 62.300 -0.010 0.000 1.106 130 V CB 0.293 32.137 31.823 0.034 0.000 1.124 130 V HN 0.356 nan 8.190 nan 0.000 0.576 131 I N -0.928 119.508 120.570 -0.223 0.000 3.263 131 I HA 0.741 4.921 4.170 0.018 0.000 0.314 131 I C -0.828 175.178 176.117 -0.184 0.000 1.269 131 I CA 0.274 61.412 61.300 -0.269 0.000 0.942 131 I CB 1.954 39.525 38.000 -0.715 0.000 1.305 131 I HN 0.309 nan 8.210 nan 0.000 0.474 132 G N 1.068 109.831 108.800 -0.062 0.000 2.659 132 G HA2 0.874 4.845 3.960 0.018 0.000 0.296 132 G HA3 0.874 4.845 3.960 0.018 0.000 0.296 132 G C -1.818 173.201 174.900 0.197 0.000 1.369 132 G CA -0.149 44.945 45.100 -0.009 0.000 0.937 132 G HN 0.872 nan 8.290 nan 0.000 0.485 133 A N -0.639 122.369 122.820 0.313 0.000 2.593 133 A HA 0.883 5.214 4.320 0.018 0.000 0.290 133 A C -0.795 176.962 177.584 0.288 0.000 1.126 133 A CA -0.579 51.662 52.037 0.341 0.000 0.695 133 A CB 1.230 20.450 19.000 0.368 0.000 1.290 133 A HN 1.467 nan 8.150 nan 0.000 0.414 134 c N -0.706 118.044 118.600 0.250 0.000 3.291 134 c HA 0.963 5.544 4.570 0.018 0.000 0.316 134 c C -0.449 173.709 174.090 0.114 0.000 1.391 134 c CA -0.494 55.896 56.329 0.101 0.000 1.394 134 c CB 1.878 44.304 42.510 -0.139 0.000 1.744 134 c HN 1.063 nan 8.230 nan 0.000 0.461 135 T N 0.186 114.761 114.554 0.035 0.000 2.933 135 T HA 0.738 5.099 4.350 0.018 0.000 0.305 135 T C -0.954 173.613 174.700 -0.222 0.000 1.092 135 T CA -0.525 61.612 62.100 0.062 0.000 1.008 135 T CB 1.699 70.741 68.868 0.290 0.000 1.102 135 T HN 0.868 nan 8.240 nan 0.000 0.469 136 S N 1.518 117.055 115.700 -0.271 0.000 2.536 136 S HA 0.615 5.095 4.470 0.018 0.000 0.271 136 S C -2.311 172.035 174.600 -0.423 0.000 1.134 136 S CA -1.470 56.433 58.200 -0.495 0.000 0.897 136 S CB 2.038 65.130 63.200 -0.180 0.000 1.094 136 S HN 0.481 nan 8.310 nan 0.000 0.473 137 P HA 0.142 nan 4.420 nan 0.000 0.239 137 P C 0.317 177.454 177.300 -0.271 0.000 1.188 137 P CA 0.447 63.342 63.100 -0.341 0.000 0.794 137 P CB 0.012 31.462 31.700 -0.417 0.000 0.937 138 Y N 1.726 122.023 120.300 -0.006 0.000 2.353 138 Y HA 0.143 4.700 4.550 0.012 0.000 0.294 138 Y C 0.658 176.535 175.900 -0.037 0.000 1.135 138 Y CA -0.198 57.885 58.100 -0.028 0.000 1.176 138 Y CB -0.946 37.483 38.460 -0.051 0.000 1.124 138 Y HN -0.003 nan 8.280 nan 0.000 0.537 139 D N -0.461 120.049 120.400 0.184 0.000 2.498 139 D HA 0.604 5.255 4.640 0.018 0.000 0.247 139 D C 0.005 176.377 176.300 0.120 0.000 1.070 139 D CA -0.434 53.631 54.000 0.110 0.000 0.842 139 D CB 2.225 43.082 40.800 0.094 0.000 1.361 139 D HN 0.438 nan 8.370 nan 0.000 0.484 140 G N 0.511 109.386 108.800 0.124 0.000 2.347 140 G HA2 0.000 3.971 3.960 0.018 0.000 0.321 140 G HA3 0.000 3.971 3.960 0.018 0.000 0.321 140 G C -0.243 174.743 174.900 0.144 0.000 1.412 140 G CA -0.601 44.582 45.100 0.138 0.000 0.990 140 G HN 0.563 nan 8.290 nan 0.000 0.637 141 K N -1.128 119.249 120.400 -0.038 0.000 2.186 141 K HA 0.114 4.444 4.320 0.018 0.000 0.202 141 K C 0.271 176.929 176.600 0.097 0.000 1.052 141 K CA 0.793 57.024 56.287 -0.092 0.000 0.965 141 K CB -0.070 32.132 32.500 -0.497 0.000 0.746 141 K HN 0.417 nan 8.250 nan 0.000 0.457 142 Y N 1.426 121.845 120.300 0.199 0.000 2.845 142 Y HA 0.078 4.637 4.550 0.016 0.000 0.385 142 Y C 0.818 176.767 175.900 0.082 0.000 1.133 142 Y CA -1.591 56.551 58.100 0.070 0.000 1.660 142 Y CB -0.943 37.565 38.460 0.081 0.000 1.683 142 Y HN 0.234 nan 8.280 nan 0.000 0.503 143 W N -0.873 120.530 121.300 0.172 0.000 2.453 143 W HA -0.091 4.577 4.660 0.013 0.000 0.289 143 W C 1.482 178.083 176.519 0.136 0.000 1.215 143 W CA 1.121 58.533 57.345 0.112 0.000 1.297 143 W CB -1.415 28.082 29.460 0.061 0.000 1.113 143 W HN 0.292 nan 8.180 nan 0.000 0.551 144 S N 2.178 117.291 115.700 -0.979 0.000 2.359 144 S HA -0.307 4.173 4.470 0.018 0.000 0.222 144 S C 1.964 176.401 174.600 -0.272 0.000 1.038 144 S CA 2.015 59.693 58.200 -0.869 0.000 1.051 144 S CB -1.310 61.321 63.200 -0.949 0.000 0.944 144 S HN 0.213 nan 8.310 nan 0.000 0.433 145 M N 0.191 119.697 119.600 -0.157 0.000 2.426 145 M HA -0.134 4.357 4.480 0.018 0.000 0.261 145 M C 2.062 178.389 176.300 0.046 0.000 1.068 145 M CA 1.566 56.837 55.300 -0.048 0.000 1.066 145 M CB -0.715 31.873 32.600 -0.019 0.000 1.399 145 M HN 0.431 nan 8.290 nan 0.000 0.449 146 Y N 1.813 122.103 120.300 -0.017 0.000 2.081 146 Y HA -0.349 4.210 4.550 0.014 0.000 0.280 146 Y C 2.696 178.590 175.900 -0.010 0.000 1.163 146 Y CA 1.954 60.055 58.100 0.002 0.000 1.135 146 Y CB -0.964 37.494 38.460 -0.002 0.000 0.970 146 Y HN 0.390 nan 8.280 nan 0.000 0.498 147 S N 0.357 115.888 115.700 -0.281 0.000 2.372 147 S HA -0.319 4.161 4.470 0.018 0.000 0.227 147 S C 1.930 176.387 174.600 -0.239 0.000 1.044 147 S CA 1.817 59.816 58.200 -0.334 0.000 1.050 147 S CB -0.601 62.504 63.200 -0.158 0.000 0.901 147 S HN 0.447 nan 8.310 nan 0.000 0.447 148 R N 1.289 121.702 120.500 -0.146 0.000 2.075 148 R HA 0.369 4.720 4.340 0.018 0.000 0.226 148 R C 2.394 178.649 176.300 -0.075 0.000 1.114 148 R CA 0.862 56.903 56.100 -0.099 0.000 0.972 148 R CB -1.151 29.102 30.300 -0.079 0.000 0.869 148 R HN 0.373 nan 8.270 nan 0.000 0.437 149 L N 0.940 122.133 121.223 -0.050 0.000 2.046 149 L HA -0.195 4.155 4.340 0.018 0.000 0.208 149 L C 2.441 179.327 176.870 0.025 0.000 1.077 149 L CA 1.739 56.592 54.840 0.021 0.000 0.747 149 L CB -0.377 41.744 42.059 0.102 0.000 0.896 149 L HN 0.178 nan 8.230 nan 0.000 0.432 150 R N -0.049 120.404 120.500 -0.078 0.000 2.091 150 R HA -0.180 4.171 4.340 0.018 0.000 0.238 150 R C 2.051 178.372 176.300 0.036 0.000 1.136 150 R CA 1.245 57.314 56.100 -0.051 0.000 0.959 150 R CB -0.642 29.479 30.300 -0.299 0.000 0.856 150 R HN 0.201 nan 8.270 nan 0.000 0.437 151 K N 0.575 120.969 120.400 -0.010 0.000 1.978 151 K HA -0.096 4.235 4.320 0.018 0.000 0.214 151 K C 2.280 178.909 176.600 0.048 0.000 1.049 151 K CA 1.937 58.239 56.287 0.026 0.000 0.939 151 K CB -0.313 32.172 32.500 -0.026 0.000 0.721 151 K HN 0.265 nan 8.250 nan 0.000 0.441 152 M N 0.701 120.321 119.600 0.032 0.000 2.108 152 M HA -0.169 4.322 4.480 0.018 0.000 0.261 152 M C 2.460 178.823 176.300 0.105 0.000 1.066 152 M CA 1.142 56.470 55.300 0.047 0.000 1.107 152 M CB -0.968 31.656 32.600 0.040 0.000 1.356 152 M HN 0.114 nan 8.290 nan 0.000 0.406 153 L N 0.172 121.477 121.223 0.136 0.000 2.013 153 L HA -0.254 4.097 4.340 0.018 0.000 0.212 153 L C 2.530 179.539 176.870 0.231 0.000 1.073 153 L CA 1.966 56.909 54.840 0.172 0.000 0.753 153 L CB -1.265 40.879 42.059 0.143 0.000 0.890 153 L HN 0.250 nan 8.230 nan 0.000 0.432 154 Y N -0.350 119.987 120.300 0.063 0.000 2.097 154 Y HA -0.275 4.286 4.550 0.017 0.000 0.282 154 Y C 2.420 178.397 175.900 0.128 0.000 1.152 154 Y CA 1.970 60.125 58.100 0.091 0.000 1.136 154 Y CB -0.967 37.521 38.460 0.047 0.000 0.975 154 Y HN 0.306 nan 8.280 nan 0.000 0.498 155 L N 1.385 122.639 121.223 0.050 0.000 1.944 155 L HA -0.236 4.115 4.340 0.018 0.000 0.218 155 L C 2.587 179.494 176.870 0.062 0.000 1.075 155 L CA 2.632 57.435 54.840 -0.061 0.000 0.767 155 L CB -1.428 40.582 42.059 -0.083 0.000 0.890 155 L HN 0.394 nan 8.230 nan 0.000 0.434 156 I N -2.884 117.749 120.570 0.104 0.000 2.381 156 I HA -0.337 3.843 4.170 0.018 0.000 0.255 156 I C 2.478 178.678 176.117 0.139 0.000 1.140 156 I CA 1.978 63.347 61.300 0.115 0.000 1.404 156 I CB -1.184 36.908 38.000 0.155 0.000 1.075 156 I HN 0.393 nan 8.210 nan 0.000 0.433 157 Y N 3.009 123.353 120.300 0.074 0.000 2.114 157 Y HA -0.163 4.398 4.550 0.018 0.000 0.284 157 Y C 2.621 178.566 175.900 0.074 0.000 1.119 157 Y CA 2.387 60.526 58.100 0.065 0.000 1.108 157 Y CB -0.624 37.890 38.460 0.090 0.000 0.995 157 Y HN 0.074 nan 8.280 nan 0.000 0.491 158 V N -0.737 119.202 119.914 0.042 0.000 2.453 158 V HA -0.078 4.053 4.120 0.018 0.000 0.247 158 V C 2.440 178.482 176.094 -0.087 0.000 1.048 158 V CA 1.579 63.833 62.300 -0.077 0.000 1.049 158 V CB -2.015 29.898 31.823 0.150 0.000 0.672 158 V HN 0.425 nan 8.190 nan 0.000 0.457 159 A N 0.744 123.542 122.820 -0.038 0.000 1.972 159 A HA 0.243 4.573 4.320 0.018 0.000 0.219 159 A C 2.218 179.776 177.584 -0.044 0.000 1.169 159 A CA 1.747 53.760 52.037 -0.039 0.000 0.635 159 A CB -1.215 17.769 19.000 -0.026 0.000 0.810 159 A HN 1.848 nan 8.150 nan 0.000 0.446 160 G N -1.218 107.550 108.800 -0.053 0.000 2.182 160 G HA2 -0.210 3.760 3.960 0.018 0.000 0.248 160 G HA3 -0.210 3.760 3.960 0.018 0.000 0.248 160 G C 0.014 174.912 174.900 -0.004 0.000 1.042 160 G CA 0.199 45.270 45.100 -0.048 0.000 0.775 160 G HN 0.499 nan 8.290 nan 0.000 0.501 161 I N 1.179 121.760 120.570 0.018 0.000 2.496 161 I HA 0.278 4.458 4.170 0.018 0.000 0.285 161 I C 1.158 177.313 176.117 0.064 0.000 1.080 161 I CA 0.013 61.334 61.300 0.034 0.000 1.404 161 I CB 1.408 39.428 38.000 0.034 0.000 1.403 161 I HN 0.215 nan 8.210 nan 0.000 0.539 162 S N 5.193 120.927 115.700 0.056 0.000 2.565 162 S HA 0.503 4.983 4.470 0.018 0.000 0.276 162 S C -0.426 174.222 174.600 0.081 0.000 1.326 162 S CA -0.394 57.849 58.200 0.073 0.000 1.045 162 S CB 0.952 64.182 63.200 0.051 0.000 0.918 162 S HN 0.451 nan 8.310 nan 0.000 0.505 163 V N 4.137 124.116 119.914 0.108 0.000 3.112 163 V HA 0.787 4.917 4.120 0.018 0.000 0.310 163 V C -1.607 174.535 176.094 0.081 0.000 1.364 163 V CA -1.120 61.237 62.300 0.094 0.000 1.058 163 V CB 2.407 34.311 31.823 0.135 0.000 1.079 163 V HN 0.958 nan 8.190 nan 0.000 0.463 164 R N 1.112 121.651 120.500 0.064 0.000 2.451 164 R HA 0.761 5.112 4.340 0.018 0.000 0.307 164 R C -1.869 174.506 176.300 0.126 0.000 0.965 164 R CA -0.161 55.987 56.100 0.079 0.000 0.865 164 R CB 1.617 31.952 30.300 0.059 0.000 1.174 164 R HN 0.746 nan 8.270 nan 0.000 0.455 165 V N 4.755 124.702 119.914 0.055 0.000 2.612 165 V HA 0.520 4.650 4.120 0.018 0.000 0.301 165 V C -1.008 175.231 176.094 0.241 0.000 1.046 165 V CA -0.316 61.982 62.300 -0.003 0.000 0.946 165 V CB 1.557 32.982 31.823 -0.664 0.000 1.003 165 V HN 0.944 nan 8.190 nan 0.000 0.459 166 H N 4.756 123.834 119.070 0.013 0.000 2.529 166 H HA 0.646 5.213 4.556 0.018 0.000 0.348 166 H C -0.558 174.836 175.328 0.110 0.000 1.079 166 H CA -0.494 55.618 56.048 0.107 0.000 1.198 166 H CB 2.048 31.851 29.762 0.069 0.000 1.521 166 H HN 0.738 nan 8.280 nan 0.000 0.514 167 V N 0.418 120.481 119.914 0.249 0.000 3.126 167 V HA 0.662 4.793 4.120 0.018 0.000 0.314 167 V C -0.226 176.004 176.094 0.227 0.000 1.138 167 V CA -0.851 61.588 62.300 0.231 0.000 1.034 167 V CB 2.016 33.960 31.823 0.202 0.000 1.075 167 V HN 0.640 nan 8.190 nan 0.000 0.442 168 S N 0.341 116.188 115.700 0.246 0.000 2.519 168 S HA 0.503 4.984 4.470 0.018 0.000 0.309 168 S C 0.267 174.911 174.600 0.073 0.000 1.100 168 S CA -0.712 57.627 58.200 0.232 0.000 1.059 168 S CB 1.618 65.062 63.200 0.407 0.000 1.008 168 S HN 0.847 nan 8.310 nan 0.000 0.478 169 K N 2.612 122.950 120.400 -0.104 0.000 2.487 169 K HA 0.074 4.404 4.320 0.018 0.000 0.192 169 K C 1.060 177.646 176.600 -0.025 0.000 1.027 169 K CA 0.311 56.398 56.287 -0.332 0.000 1.054 169 K CB 0.106 32.150 32.500 -0.760 0.000 0.824 169 K HN 0.706 nan 8.250 nan 0.000 0.510 170 E N 1.030 121.241 120.200 0.019 0.000 2.393 170 E HA -0.151 4.210 4.350 0.018 0.000 0.201 170 E C -0.313 176.272 176.600 -0.025 0.000 1.025 170 E CA 0.879 57.285 56.400 0.011 0.000 0.856 170 E CB 0.013 29.719 29.700 0.011 0.000 0.771 170 E HN 0.335 nan 8.360 nan 0.000 0.526 171 E N 0.259 120.428 120.200 -0.052 0.000 2.308 171 E HA 0.257 4.618 4.350 0.018 0.000 0.275 171 E C -0.829 175.499 176.600 -0.453 0.000 0.890 171 E CA -0.502 55.744 56.400 -0.256 0.000 0.754 171 E CB 1.966 31.484 29.700 -0.303 0.000 1.207 171 E HN -0.111 nan 8.360 nan 0.000 0.426 172 Q N 1.821 121.274 119.800 -0.577 0.000 2.342 172 Q HA 0.403 4.754 4.340 0.018 0.000 0.267 172 Q C -1.527 173.903 176.000 -0.949 0.000 1.038 172 Q CA -0.679 54.683 55.803 -0.735 0.000 0.832 172 Q CB 1.730 30.205 28.738 -0.438 0.000 1.323 172 Q HN 0.492 nan 8.270 nan 0.000 0.448 173 Y N 0.960 120.880 120.300 -0.633 0.000 2.425 173 Y HA 0.288 4.849 4.550 0.019 0.000 0.344 173 Y C -0.446 175.046 175.900 -0.679 0.000 0.969 173 Y CA -0.782 57.025 58.100 -0.489 0.000 1.052 173 Y CB 1.177 39.532 38.460 -0.176 0.000 1.215 173 Y HN 0.517 nan 8.280 nan 0.000 0.451 174 Y N 0.218 120.602 120.300 0.140 0.000 2.751 174 Y HA 0.209 4.770 4.550 0.017 0.000 0.289 174 Y C 0.719 176.649 175.900 0.051 0.000 1.110 174 Y CA -0.744 57.390 58.100 0.057 0.000 1.251 174 Y CB -0.013 38.449 38.460 0.004 0.000 1.178 174 Y HN 0.628 nan 8.280 nan 0.000 0.540 175 D N -0.531 119.938 120.400 0.115 0.000 2.219 175 D HA -0.139 4.511 4.640 0.018 0.000 0.205 175 D C -0.193 176.038 176.300 -0.114 0.000 0.970 175 D CA 1.238 55.216 54.000 -0.037 0.000 0.851 175 D CB 0.034 40.735 40.800 -0.165 0.000 0.943 175 D HN 0.215 nan 8.370 nan 0.000 0.488 176 Y N 0.890 121.206 120.300 0.026 0.000 2.299 176 Y HA 0.293 4.853 4.550 0.018 0.000 0.326 176 Y C 0.486 176.359 175.900 -0.044 0.000 1.164 176 Y CA -0.698 57.411 58.100 0.016 0.000 1.234 176 Y CB 0.750 39.285 38.460 0.125 0.000 1.219 176 Y HN -0.261 nan 8.280 nan 0.000 0.497 177 E N 2.739 122.983 120.200 0.074 0.000 2.290 177 E HA 0.074 4.434 4.350 0.018 0.000 0.277 177 E C -0.703 175.905 176.600 0.014 0.000 1.035 177 E CA 0.131 56.519 56.400 -0.020 0.000 0.873 177 E CB 0.048 29.657 29.700 -0.151 0.000 1.029 177 E HN 0.424 nan 8.360 nan 0.000 0.419 178 D N 1.759 122.153 120.400 -0.009 0.000 2.697 178 D HA -0.225 4.426 4.640 0.018 0.000 0.238 178 D C -0.731 175.472 176.300 -0.161 0.000 1.152 178 D CA 0.959 54.934 54.000 -0.042 0.000 0.666 178 D CB -1.347 39.459 40.800 0.010 0.000 1.037 178 D HN 0.533 nan 8.370 nan 0.000 0.423 179 A N 0.937 123.592 122.820 -0.275 0.000 2.524 179 A HA 0.207 4.537 4.320 0.018 0.000 0.271 179 A C 1.638 178.809 177.584 -0.688 0.000 1.097 179 A CA 1.039 52.632 52.037 -0.741 0.000 0.791 179 A CB 0.161 18.778 19.000 -0.640 0.000 1.028 179 A HN 0.364 nan 8.150 nan 0.000 0.518 180 T N 1.780 115.882 114.554 -0.754 0.000 3.194 180 T HA 0.376 4.737 4.350 0.018 0.000 0.251 180 T C 0.020 174.601 174.700 -0.199 0.000 1.132 180 T CA 0.731 62.656 62.100 -0.292 0.000 1.028 180 T CB -1.036 67.812 68.868 -0.033 0.000 0.976 180 T HN 0.937 nan 8.240 nan 0.000 0.535 181 F N -1.686 118.235 119.950 -0.050 0.000 2.686 181 F HA 0.869 5.407 4.527 0.017 0.000 0.311 181 F C -0.397 175.344 175.800 -0.099 0.000 1.128 181 F CA -1.862 56.099 58.000 -0.064 0.000 0.946 181 F CB 0.578 39.522 39.000 -0.093 0.000 1.336 181 F HN -0.209 nan 8.300 nan 0.000 0.457 182 E N -0.301 119.994 120.200 0.158 0.000 2.620 182 E HA 0.686 5.047 4.350 0.018 0.000 0.255 182 E C -0.992 175.601 176.600 -0.012 0.000 1.346 182 E CA -0.279 56.086 56.400 -0.059 0.000 1.013 182 E CB 0.705 30.340 29.700 -0.109 0.000 1.131 182 E HN 0.709 nan 8.360 nan 0.000 0.608 183 T N 0.719 115.027 114.554 -0.411 0.000 3.548 183 T HA 0.396 4.756 4.350 0.018 0.000 0.329 183 T C -1.553 172.869 174.700 -0.463 0.000 0.960 183 T CA -0.591 61.402 62.100 -0.178 0.000 1.041 183 T CB -0.007 68.920 68.868 0.098 0.000 1.065 183 T HN 0.281 nan 8.240 nan 0.000 0.459 184 Y N 0.630 120.983 120.300 0.089 0.000 2.773 184 Y HA 0.759 5.319 4.550 0.017 0.000 0.323 184 Y C 0.515 176.571 175.900 0.260 0.000 1.183 184 Y CA -1.687 56.422 58.100 0.016 0.000 1.144 184 Y CB 0.913 39.347 38.460 -0.043 0.000 1.340 184 Y HN 0.698 nan 8.280 nan 0.000 0.531 185 A N 1.493 124.575 122.820 0.436 0.000 2.444 185 A HA 0.293 4.623 4.320 0.018 0.000 0.273 185 A C -0.374 177.452 177.584 0.403 0.000 1.136 185 A CA -0.285 52.044 52.037 0.487 0.000 0.799 185 A CB -0.703 18.537 19.000 0.398 0.000 1.081 185 A HN 0.734 nan 8.150 nan 0.000 0.509 186 L N 2.852 124.290 121.223 0.359 0.000 2.490 186 L HA 0.131 4.482 4.340 0.018 0.000 0.274 186 L C 1.141 178.163 176.870 0.254 0.000 1.201 186 L CA 0.401 55.408 54.840 0.280 0.000 0.869 186 L CB 1.002 43.220 42.059 0.265 0.000 1.123 186 L HN 0.902 nan 8.230 nan 0.000 0.484 187 T N 1.726 116.382 114.554 0.169 0.000 2.992 187 T HA 0.305 4.665 4.350 0.018 0.000 0.255 187 T C 0.040 174.734 174.700 -0.010 0.000 0.938 187 T CA 0.294 62.416 62.100 0.036 0.000 0.895 187 T CB 0.780 69.668 68.868 0.034 0.000 1.221 187 T HN 0.772 nan 8.240 nan 0.000 0.512 188 G N 0.742 109.568 108.800 0.043 0.000 2.667 188 G HA2 0.606 4.576 3.960 0.018 0.000 0.294 188 G HA3 0.606 4.576 3.960 0.018 0.000 0.294 188 G C -2.060 172.815 174.900 -0.042 0.000 1.467 188 G CA -0.660 44.398 45.100 -0.070 0.000 0.852 188 G HN 0.240 nan 8.290 nan 0.000 0.521 189 I N 0.608 121.137 120.570 -0.069 0.000 2.533 189 I HA 0.528 4.709 4.170 0.018 0.000 0.290 189 I C -0.457 175.622 176.117 -0.063 0.000 1.056 189 I CA -0.857 60.437 61.300 -0.010 0.000 1.057 189 I CB 2.523 40.566 38.000 0.072 0.000 1.240 189 I HN 0.326 nan 8.210 nan 0.000 0.423 190 S N 6.344 122.017 115.700 -0.044 0.000 2.707 190 S HA 0.551 5.032 4.470 0.018 0.000 0.303 190 S C -0.269 174.322 174.600 -0.016 0.000 1.132 190 S CA -0.490 57.673 58.200 -0.061 0.000 1.046 190 S CB 1.232 64.365 63.200 -0.112 0.000 1.004 190 S HN 0.395 nan 8.310 nan 0.000 0.483 191 I N 2.744 123.305 120.570 -0.015 0.000 2.311 191 I HA 0.201 4.381 4.170 0.018 0.000 0.297 191 I C 0.129 176.235 176.117 -0.018 0.000 1.131 191 I CA -0.139 61.159 61.300 -0.003 0.000 1.289 191 I CB -0.193 37.804 38.000 -0.005 0.000 1.446 191 I HN 0.471 nan 8.210 nan 0.000 0.524 192 c N 5.360 123.952 118.600 -0.015 0.000 2.407 192 c HA 0.442 5.023 4.570 0.018 0.000 0.366 192 c C 0.378 174.456 174.090 -0.019 0.000 1.213 192 c CA -0.464 55.850 56.329 -0.025 0.000 2.011 192 c CB 1.469 43.960 42.510 -0.032 0.000 2.306 192 c HN 0.630 nan 8.230 nan 0.000 0.527 193 N N 1.487 120.172 118.700 -0.025 0.000 2.392 193 N HA 0.392 5.142 4.740 0.018 0.000 0.283 193 N C -2.708 172.788 175.510 -0.023 0.000 1.003 193 N CA -1.235 51.803 53.050 -0.020 0.000 0.892 193 N CB 1.415 39.889 38.487 -0.022 0.000 1.193 193 N HN 0.342 nan 8.380 nan 0.000 0.487 194 P HA -0.016 nan 4.420 nan 0.000 0.255 194 P C 0.726 178.013 177.300 -0.022 0.000 1.161 194 P CA 1.010 64.100 63.100 -0.016 0.000 0.768 194 P CB 0.158 31.853 31.700 -0.008 0.000 0.746 195 G N 2.268 111.049 108.800 -0.031 0.000 2.184 195 G HA2 -0.292 3.678 3.960 0.018 0.000 0.264 195 G HA3 -0.292 3.678 3.960 0.018 0.000 0.264 195 G C 0.562 175.438 174.900 -0.040 0.000 0.975 195 G CA 0.275 45.355 45.100 -0.034 0.000 0.642 195 G HN 0.761 nan 8.290 nan 0.000 0.536 196 S N 0.305 115.980 115.700 -0.043 0.000 2.568 196 S HA 0.440 4.921 4.470 0.018 0.000 0.282 196 S C 1.914 176.481 174.600 -0.055 0.000 1.338 196 S CA 0.856 59.031 58.200 -0.043 0.000 1.045 196 S CB 0.729 63.905 63.200 -0.041 0.000 0.873 196 S HN 1.381 nan 8.310 nan 0.000 0.516 197 S N 4.477 120.149 115.700 -0.047 0.000 2.595 197 S HA 0.008 4.489 4.470 0.018 0.000 0.235 197 S C 1.451 176.016 174.600 -0.059 0.000 0.974 197 S CA 0.426 58.596 58.200 -0.049 0.000 0.942 197 S CB -0.452 62.726 63.200 -0.037 0.000 0.766 197 S HN 0.714 nan 8.310 nan 0.000 0.536 198 L N 0.794 121.978 121.223 -0.064 0.000 2.307 198 L HA 0.114 4.465 4.340 0.018 0.000 0.211 198 L C 1.418 178.229 176.870 -0.099 0.000 1.099 198 L CA -0.289 54.506 54.840 -0.075 0.000 0.816 198 L CB -0.505 41.515 42.059 -0.066 0.000 0.952 198 L HN 0.371 nan 8.230 nan 0.000 0.455 199 c N 0.000 118.540 118.600 -0.100 0.000 2.653 199 c HA 0.000 4.581 4.570 0.018 0.000 0.325 199 c CA 0.000 56.263 56.329 -0.109 0.000 1.963 199 c CB 0.000 42.421 42.510 -0.149 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568