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 2fl5_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYELKQPPSX VSVSPGQTAR ITcSGDVLPK KYAYWYQERS GQAPVLVVYE DATA SEQUENCE DSGRPSEIPE RFSGSSSGTK ATLTISGAQV EDEADYYcYS DISNYPLFGG DATA SEQUENCE GTKLSVGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPIKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.699 174.600 0.164 0.000 1.055 1 S CA 0.000 58.239 58.200 0.065 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 Y N 0.389 120.680 120.300 -0.014 0.000 2.624 2 Y HA 0.664 5.214 4.550 0.000 0.000 0.334 2 Y C -1.989 173.910 175.900 -0.002 0.000 1.155 2 Y CA -0.494 57.600 58.100 -0.010 0.000 1.046 2 Y CB 1.679 40.127 38.460 -0.020 0.000 1.316 2 Y HN 0.878 nan 8.280 nan 0.000 0.457 3 E N 4.964 124.721 120.200 -0.739 0.000 2.248 3 E HA 0.399 4.749 4.350 0.000 0.000 0.267 3 E C -1.483 174.717 176.600 -0.667 0.000 0.877 3 E CA -0.935 55.140 56.400 -0.543 0.000 0.759 3 E CB 2.645 32.196 29.700 -0.248 0.000 1.182 3 E HN 0.623 nan 8.360 nan 0.000 0.418 4 L N 3.389 124.404 121.223 -0.347 0.000 2.315 4 L HA 0.251 4.591 4.340 0.000 0.000 0.278 4 L C 0.095 176.911 176.870 -0.089 0.000 1.088 4 L CA -0.334 54.384 54.840 -0.203 0.000 0.899 4 L CB -0.054 41.946 42.059 -0.098 0.000 1.277 4 L HN 0.218 nan 8.230 nan 0.000 0.431 5 K N 4.040 124.385 120.400 -0.091 0.000 2.336 5 K HA 0.118 4.438 4.320 0.000 0.000 0.290 5 K C -0.231 176.389 176.600 0.034 0.000 1.067 5 K CA 0.170 56.441 56.287 -0.026 0.000 0.962 5 K CB 0.570 33.050 32.500 -0.032 0.000 1.008 5 K HN 0.474 nan 8.250 nan 0.000 0.467 6 Q N 4.595 124.432 119.800 0.061 0.000 2.310 6 Q HA 0.250 4.590 4.340 0.000 0.000 0.270 6 Q C -2.441 173.609 176.000 0.083 0.000 1.025 6 Q CA -2.361 53.509 55.803 0.112 0.000 0.772 6 Q CB 1.804 30.634 28.738 0.155 0.000 1.253 6 Q HN 0.322 nan 8.270 nan 0.000 0.450 7 P HA -0.037 nan 4.420 nan 0.000 0.260 7 P C -2.219 175.100 177.300 0.032 0.000 1.185 7 P CA -0.647 62.476 63.100 0.039 0.000 0.763 7 P CB 0.810 32.527 31.700 0.028 0.000 0.776 8 P HA -0.169 nan 4.420 nan 0.000 0.215 8 P C 0.786 178.079 177.300 -0.013 0.000 1.157 8 P CA 1.465 64.566 63.100 0.003 0.000 0.874 8 P CB 0.325 32.022 31.700 -0.006 0.000 0.790 12 S N 3.134 118.799 115.700 -0.059 0.000 2.549 12 S HA 1.004 5.474 4.470 0.000 0.000 0.280 12 S C -0.875 173.705 174.600 -0.032 0.000 1.109 12 S CA -0.517 57.655 58.200 -0.046 0.000 0.905 12 S CB 2.159 65.323 63.200 -0.060 0.000 1.081 12 S HN 1.931 nan 8.310 nan 0.000 0.477 13 V N -1.331 118.573 119.914 -0.017 0.000 3.147 13 V HA 0.803 4.923 4.120 0.000 0.000 0.306 13 V C -0.468 175.628 176.094 0.003 0.000 1.209 13 V CA -0.958 61.331 62.300 -0.018 0.000 1.023 13 V CB 1.369 33.166 31.823 -0.043 0.000 1.059 13 V HN 0.915 nan 8.190 nan 0.000 0.435 14 S N 2.537 118.237 115.700 0.001 0.000 2.537 14 S HA 0.535 5.005 4.470 0.000 0.000 0.275 14 S C -2.620 171.981 174.600 0.001 0.000 1.272 14 S CA -0.852 57.356 58.200 0.012 0.000 1.050 14 S CB 0.797 64.001 63.200 0.008 0.000 0.961 14 S HN 0.809 nan 8.310 nan 0.000 0.496 15 P HA 0.091 nan 4.420 nan 0.000 0.255 15 P C 0.993 178.287 177.300 -0.009 0.000 1.161 15 P CA 1.258 64.361 63.100 0.005 0.000 0.768 15 P CB -0.143 31.568 31.700 0.017 0.000 0.746 16 G N 2.019 110.804 108.800 -0.024 0.000 2.259 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 16 G C 0.131 175.004 174.900 -0.044 0.000 1.001 16 G CA 0.072 45.153 45.100 -0.031 0.000 0.627 16 G HN 0.674 nan 8.290 nan 0.000 0.501 17 Q N 0.552 120.324 119.800 -0.046 0.000 2.169 17 Q HA 0.733 5.073 4.340 0.000 0.000 0.234 17 Q C -0.514 175.436 176.000 -0.083 0.000 0.980 17 Q CA -0.328 55.442 55.803 -0.056 0.000 0.941 17 Q CB 1.030 29.742 28.738 -0.043 0.000 1.199 17 Q HN 0.105 nan 8.270 nan 0.000 0.496 18 T N 0.609 115.109 114.554 -0.089 0.000 2.909 18 T HA 0.610 4.960 4.350 0.000 0.000 0.289 18 T C -0.731 173.895 174.700 -0.122 0.000 1.005 18 T CA -0.344 61.684 62.100 -0.120 0.000 1.084 18 T CB 1.190 69.990 68.868 -0.113 0.000 0.975 18 T HN 0.662 nan 8.240 nan 0.000 0.509 19 A N 3.170 125.893 122.820 -0.162 0.000 2.365 19 A HA 0.770 5.090 4.320 0.000 0.000 0.318 19 A C -0.422 177.041 177.584 -0.201 0.000 1.091 19 A CA -0.977 50.962 52.037 -0.163 0.000 0.763 19 A CB 1.056 19.955 19.000 -0.169 0.000 1.248 19 A HN 0.819 nan 8.150 nan 0.000 0.442 20 R N 1.941 122.336 120.500 -0.175 0.000 2.451 20 R HA 0.530 4.870 4.340 0.000 0.000 0.307 20 R C -1.499 174.687 176.300 -0.191 0.000 0.965 20 R CA -0.298 55.684 56.100 -0.196 0.000 0.865 20 R CB 1.676 31.892 30.300 -0.141 0.000 1.174 20 R HN 0.650 nan 8.270 nan 0.000 0.455 21 I N 2.761 123.161 120.570 -0.284 0.000 2.354 21 I HA 0.247 4.417 4.170 0.000 0.000 0.292 21 I C 0.865 176.882 176.117 -0.167 0.000 0.989 21 I CA -0.554 60.612 61.300 -0.222 0.000 1.188 21 I CB 1.948 39.765 38.000 -0.304 0.000 1.342 21 I HN 0.639 nan 8.210 nan 0.000 0.457 22 T N 1.488 116.059 114.554 0.028 0.000 2.884 22 T HA 0.511 4.861 4.350 0.000 0.000 0.277 22 T C -0.344 174.570 174.700 0.357 0.000 0.976 22 T CA -0.756 61.432 62.100 0.146 0.000 0.956 22 T CB 1.885 70.804 68.868 0.084 0.000 1.113 22 T HN 0.734 nan 8.240 nan 0.000 0.554 23 c N 2.134 120.928 118.600 0.322 0.000 3.277 23 c HA 0.608 5.178 4.570 0.000 0.000 0.352 23 c C 0.097 174.270 174.090 0.137 0.000 0.998 23 c CA -0.442 56.040 56.329 0.255 0.000 1.303 23 c CB -0.689 41.993 42.510 0.285 0.000 1.698 23 c HN 1.158 nan 8.230 nan 0.000 0.574 24 S N 3.003 118.750 115.700 0.078 0.000 2.593 24 S HA 0.814 5.284 4.470 0.000 0.000 0.269 24 S C 0.225 174.825 174.600 0.001 0.000 1.334 24 S CA 0.833 59.059 58.200 0.044 0.000 1.015 24 S CB 1.024 64.238 63.200 0.024 0.000 0.912 24 S HN 2.166 nan 8.310 nan 0.000 0.541 25 G N 2.221 111.038 108.800 0.028 0.000 2.503 25 G HA2 0.331 4.291 3.960 0.000 0.000 0.305 25 G HA3 0.331 4.291 3.960 0.000 0.000 0.305 25 G C -0.554 174.459 174.900 0.188 0.000 1.575 25 G CA -0.643 44.486 45.100 0.048 0.000 0.890 25 G HN 0.588 nan 8.290 nan 0.000 0.612 26 D N 0.283 120.878 120.400 0.324 0.000 2.178 26 D HA -0.066 4.574 4.640 0.000 0.000 0.201 26 D C 2.351 178.747 176.300 0.160 0.000 0.980 26 D CA 1.437 55.588 54.000 0.252 0.000 0.842 26 D CB 0.381 41.347 40.800 0.277 0.000 0.948 26 D HN 0.224 nan 8.370 nan 0.000 0.472 27 V N 0.277 120.288 119.914 0.162 0.000 3.621 27 V HA 0.060 4.180 4.120 0.000 0.000 0.285 27 V C 1.605 177.705 176.094 0.010 0.000 1.346 27 V CA 0.078 62.353 62.300 -0.042 0.000 1.104 27 V CB 0.350 31.980 31.823 -0.321 0.000 0.913 27 V HN 0.129 nan 8.190 nan 0.000 0.432 28 L N 1.833 123.116 121.223 0.101 0.000 2.261 28 L HA -0.043 4.297 4.340 0.000 0.000 0.216 28 L C 0.282 177.160 176.870 0.013 0.000 1.114 28 L CA 2.107 56.988 54.840 0.069 0.000 0.777 28 L CB -1.254 40.864 42.059 0.099 0.000 0.910 28 L HN 0.337 nan 8.230 nan 0.000 0.440 29 P HA -0.152 nan 4.420 nan 0.000 0.229 29 P C 0.936 178.198 177.300 -0.064 0.000 1.160 29 P CA 1.298 64.384 63.100 -0.023 0.000 0.777 29 P CB 0.145 31.840 31.700 -0.009 0.000 0.814 30 K N -1.259 119.099 120.400 -0.069 0.000 2.360 30 K HA 0.156 4.476 4.320 0.000 0.000 0.196 30 K C 0.623 177.149 176.600 -0.124 0.000 1.049 30 K CA 0.150 56.381 56.287 -0.094 0.000 1.049 30 K CB 0.571 33.028 32.500 -0.071 0.000 0.881 30 K HN 0.015 nan 8.250 nan 0.000 0.542 31 K N 0.638 120.976 120.400 -0.104 0.000 2.318 31 K HA 0.293 4.613 4.320 0.000 0.000 0.249 31 K C -0.623 175.954 176.600 -0.038 0.000 0.942 31 K CA -0.831 55.416 56.287 -0.067 0.000 0.808 31 K CB 1.173 33.657 32.500 -0.027 0.000 1.189 31 K HN -0.177 nan 8.250 nan 0.000 0.428 32 Y N 0.374 120.751 120.300 0.127 0.000 2.330 32 Y HA 0.283 4.833 4.550 0.000 0.000 0.341 32 Y C 0.725 176.768 175.900 0.237 0.000 1.278 32 Y CA 0.230 58.438 58.100 0.181 0.000 1.453 32 Y CB 0.743 39.359 38.460 0.261 0.000 1.342 32 Y HN 0.618 nan 8.280 nan 0.000 0.590 33 A N 1.373 124.453 122.820 0.433 0.000 2.386 33 A HA 0.761 5.081 4.320 0.000 0.000 0.311 33 A C -1.945 175.841 177.584 0.336 0.000 1.068 33 A CA -0.551 51.678 52.037 0.320 0.000 0.743 33 A CB 0.699 19.805 19.000 0.176 0.000 1.258 33 A HN 0.577 nan 8.150 nan 0.000 0.429 34 Y N -0.891 119.394 120.300 -0.025 0.000 2.630 34 Y HA 0.723 5.273 4.550 0.000 0.000 0.337 34 Y C -0.885 174.781 175.900 -0.390 0.000 1.051 34 Y CA -1.396 56.671 58.100 -0.056 0.000 1.121 34 Y CB 1.751 40.237 38.460 0.043 0.000 1.299 34 Y HN 0.757 nan 8.280 nan 0.000 0.498 35 W N 0.690 122.022 121.300 0.052 0.000 2.957 35 W HA 0.620 5.280 4.660 0.000 0.000 0.336 35 W C -1.773 174.678 176.519 -0.113 0.000 1.087 35 W CA -0.741 56.672 57.345 0.112 0.000 1.235 35 W CB 1.274 30.807 29.460 0.122 0.000 1.399 35 W HN 0.254 nan 8.180 nan 0.000 0.480 36 Y N 1.251 121.899 120.300 0.581 0.000 2.485 36 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 36 Y C -0.060 176.111 175.900 0.452 0.000 0.998 36 Y CA -1.336 57.030 58.100 0.443 0.000 1.059 36 Y CB 2.256 40.946 38.460 0.384 0.000 1.234 36 Y HN 0.305 nan 8.280 nan 0.000 0.461 37 Q N 2.789 122.821 119.800 0.387 0.000 2.333 37 Q HA 0.332 4.672 4.340 0.000 0.000 0.268 37 Q C -1.439 174.593 176.000 0.052 0.000 1.007 37 Q CA -0.626 55.212 55.803 0.059 0.000 0.810 37 Q CB 1.552 30.308 28.738 0.030 0.000 1.264 37 Q HN 0.836 nan 8.270 nan 0.000 0.452 38 E N 4.850 125.042 120.200 -0.013 0.000 2.220 38 E HA 0.307 4.657 4.350 0.000 0.000 0.256 38 E C -1.010 175.578 176.600 -0.021 0.000 0.881 38 E CA -0.538 55.891 56.400 0.048 0.000 0.766 38 E CB 1.120 30.920 29.700 0.166 0.000 1.187 38 E HN 0.577 nan 8.360 nan 0.000 0.419 39 R N 1.912 122.405 120.500 -0.011 0.000 2.531 39 R HA 0.254 4.594 4.340 0.000 0.000 0.273 39 R C -0.016 176.293 176.300 0.014 0.000 1.070 39 R CA -0.466 55.629 56.100 -0.008 0.000 1.112 39 R CB 1.083 31.389 30.300 0.009 0.000 1.049 39 R HN 0.485 nan 8.270 nan 0.000 0.508 40 S N 1.043 116.755 115.700 0.019 0.000 2.642 40 S HA 0.004 4.474 4.470 0.000 0.000 0.308 40 S C 0.811 175.428 174.600 0.029 0.000 1.255 40 S CA 0.946 59.164 58.200 0.031 0.000 1.057 40 S CB 0.348 63.572 63.200 0.039 0.000 0.785 40 S HN 0.897 nan 8.310 nan 0.000 0.500 41 G N 3.160 111.977 108.800 0.028 0.000 2.386 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.295 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.295 41 G C -0.274 174.636 174.900 0.016 0.000 0.979 41 G CA 0.081 45.193 45.100 0.020 0.000 1.193 41 G HN 0.652 nan 8.290 nan 0.000 0.508 42 Q N -1.342 118.467 119.800 0.015 0.000 2.386 42 Q HA 0.589 4.929 4.340 0.000 0.000 0.274 42 Q C 0.101 176.108 176.000 0.011 0.000 1.011 42 Q CA -0.305 55.506 55.803 0.014 0.000 0.867 42 Q CB 2.038 30.787 28.738 0.019 0.000 1.409 42 Q HN 1.088 nan 8.270 nan 0.000 0.395 43 A N 2.980 125.804 122.820 0.007 0.000 2.531 43 A HA 0.378 4.698 4.320 0.000 0.000 0.236 43 A C -2.160 175.439 177.584 0.026 0.000 1.062 43 A CA -0.341 51.696 52.037 0.001 0.000 0.760 43 A CB -0.532 18.469 19.000 0.001 0.000 0.995 43 A HN 0.278 nan 8.150 nan 0.000 0.501 44 P HA 0.373 nan 4.420 nan 0.000 0.271 44 P C -0.866 176.529 177.300 0.159 0.000 1.233 44 P CA -0.192 62.969 63.100 0.101 0.000 0.789 44 P CB 0.640 32.370 31.700 0.049 0.000 0.951 45 V N 1.639 121.699 119.914 0.243 0.000 2.841 45 V HA 0.245 4.365 4.120 0.000 0.000 0.310 45 V C -0.369 175.893 176.094 0.280 0.000 1.090 45 V CA -0.919 61.511 62.300 0.217 0.000 0.930 45 V CB 2.007 33.887 31.823 0.094 0.000 1.014 45 V HN 0.358 nan 8.190 nan 0.000 0.425 46 L N 5.537 126.880 121.223 0.201 0.000 2.367 46 L HA 0.429 4.769 4.340 0.000 0.000 0.275 46 L C 0.726 177.575 176.870 -0.035 0.000 1.129 46 L CA 0.811 55.634 54.840 -0.028 0.000 0.839 46 L CB 1.392 43.458 42.059 0.012 0.000 1.133 46 L HN 0.628 nan 8.230 nan 0.000 0.453 47 V N 2.886 122.767 119.914 -0.056 0.000 3.497 47 V HA 0.458 4.578 4.120 0.000 0.000 0.272 47 V C 0.123 176.229 176.094 0.020 0.000 1.474 47 V CA 0.214 62.488 62.300 -0.043 0.000 1.025 47 V CB 0.410 32.188 31.823 -0.075 0.000 0.820 47 V HN 0.411 nan 8.190 nan 0.000 0.437 48 V N 1.894 121.842 119.914 0.056 0.000 2.932 48 V HA 0.692 4.812 4.120 0.000 0.000 0.307 48 V C -1.061 175.013 176.094 -0.033 0.000 1.147 48 V CA -0.631 61.696 62.300 0.044 0.000 0.951 48 V CB 1.935 33.898 31.823 0.232 0.000 1.031 48 V HN 0.604 nan 8.190 nan 0.000 0.426 49 Y N -0.340 119.778 120.300 -0.303 0.000 2.588 49 Y HA 0.701 5.251 4.550 0.000 0.000 0.343 49 Y C 0.091 175.586 175.900 -0.676 0.000 1.065 49 Y CA -1.501 56.111 58.100 -0.813 0.000 1.038 49 Y CB 1.250 39.313 38.460 -0.662 0.000 1.297 49 Y HN 0.726 nan 8.280 nan 0.000 0.467 50 E N 2.673 122.364 120.200 -0.849 0.000 2.199 50 E HA -0.334 4.016 4.350 0.000 0.000 0.208 50 E C -0.477 176.083 176.600 -0.067 0.000 1.310 50 E CA 1.011 57.080 56.400 -0.553 0.000 0.709 50 E CB -1.239 27.969 29.700 -0.820 0.000 1.127 50 E HN 0.849 nan 8.360 nan 0.000 0.354 51 D N -2.092 118.339 120.400 0.051 0.000 3.737 51 D HA -0.287 4.353 4.640 0.000 0.000 0.202 51 D C 1.217 177.527 176.300 0.016 0.000 1.425 51 D CA 2.768 56.844 54.000 0.128 0.000 2.310 51 D CB -1.603 39.319 40.800 0.202 0.000 1.268 51 D HN 0.562 nan 8.370 nan 0.000 0.410 52 S N -0.162 115.472 115.700 -0.111 0.000 2.632 52 S HA 0.449 4.919 4.470 0.000 0.000 0.237 52 S C 1.166 175.558 174.600 -0.347 0.000 1.037 52 S CA 0.310 58.413 58.200 -0.163 0.000 1.009 52 S CB 0.884 64.029 63.200 -0.091 0.000 0.974 52 S HN 0.582 nan 8.310 nan 0.000 0.544 53 G N 1.480 109.855 108.800 -0.707 0.000 2.720 53 G HA2 0.384 4.344 3.960 0.000 0.000 0.237 53 G HA3 0.384 4.344 3.960 0.000 0.000 0.237 53 G C -0.402 174.008 174.900 -0.816 0.000 1.239 53 G CA -0.473 43.896 45.100 -1.220 0.000 0.847 53 G HN 0.476 nan 8.290 nan 0.000 0.593 54 R N 1.147 121.411 120.500 -0.393 0.000 2.508 54 R HA 0.298 4.638 4.340 0.000 0.000 0.283 54 R C -2.765 173.626 176.300 0.152 0.000 1.120 54 R CA -1.287 54.782 56.100 -0.050 0.000 0.958 54 R CB 1.954 32.228 30.300 -0.043 0.000 1.215 54 R HN 0.354 nan 8.270 nan 0.000 0.427 55 P HA -0.012 nan 4.420 nan 0.000 0.269 55 P C 0.030 177.370 177.300 0.068 0.000 1.217 55 P CA -0.004 63.175 63.100 0.131 0.000 0.783 55 P CB 0.689 32.433 31.700 0.074 0.000 0.898 56 S N -0.402 115.327 115.700 0.048 0.000 2.859 56 S HA 0.087 4.557 4.470 0.000 0.000 0.245 56 S C 0.430 175.044 174.600 0.024 0.000 1.008 56 S CA 0.139 58.360 58.200 0.034 0.000 1.089 56 S CB -0.909 62.307 63.200 0.027 0.000 0.798 56 S HN 0.525 nan 8.310 nan 0.000 0.477 57 E N -0.093 120.118 120.200 0.019 0.000 2.679 57 E HA 0.236 4.586 4.350 0.000 0.000 0.221 57 E C -0.637 175.963 176.600 -0.000 0.000 0.928 57 E CA -0.389 56.018 56.400 0.012 0.000 1.296 57 E CB 0.472 30.175 29.700 0.005 0.000 1.235 57 E HN 0.418 nan 8.360 nan 0.000 0.622 58 I N 3.585 124.150 120.570 -0.009 0.000 2.312 58 I HA 0.279 4.449 4.170 0.000 0.000 0.291 58 I C -2.362 173.789 176.117 0.056 0.000 1.031 58 I CA -2.836 58.433 61.300 -0.052 0.000 1.293 58 I CB -0.001 37.940 38.000 -0.099 0.000 1.403 58 I HN -0.256 nan 8.210 nan 0.000 0.484 59 P HA 0.032 nan 4.420 nan 0.000 0.266 59 P C 0.963 178.400 177.300 0.228 0.000 1.195 59 P CA -0.017 63.204 63.100 0.201 0.000 0.768 59 P CB 0.747 32.603 31.700 0.260 0.000 0.838 60 E N 3.268 123.540 120.200 0.120 0.000 2.284 60 E HA -0.297 4.053 4.350 0.000 0.000 0.200 60 E C 1.597 178.235 176.600 0.063 0.000 1.008 60 E CA 1.047 57.493 56.400 0.077 0.000 0.829 60 E CB 0.048 29.770 29.700 0.037 0.000 0.744 60 E HN 0.365 nan 8.360 nan 0.000 0.491 61 R N -0.548 119.984 120.500 0.053 0.000 2.237 61 R HA -0.062 4.278 4.340 0.000 0.000 0.219 61 R C 0.025 176.231 176.300 -0.156 0.000 1.080 61 R CA 0.518 56.569 56.100 -0.081 0.000 0.995 61 R CB -0.335 29.867 30.300 -0.163 0.000 0.875 61 R HN -0.029 nan 8.270 nan 0.000 0.462 62 F N 1.791 121.705 119.950 -0.060 0.000 2.375 62 F HA 0.215 4.742 4.527 0.000 0.000 0.362 62 F C 0.199 175.933 175.800 -0.109 0.000 1.129 62 F CA -0.444 57.500 58.000 -0.094 0.000 1.154 62 F CB 1.529 40.499 39.000 -0.051 0.000 1.205 62 F HN -0.068 nan 8.300 nan 0.000 0.513 63 S N 3.336 119.024 115.700 -0.020 0.000 2.498 63 S HA 0.655 5.125 4.470 0.000 0.000 0.324 63 S C 0.118 174.652 174.600 -0.110 0.000 1.071 63 S CA -0.622 57.542 58.200 -0.059 0.000 1.113 63 S CB 0.274 63.427 63.200 -0.078 0.000 0.976 63 S HN 0.772 nan 8.310 nan 0.000 0.462 64 G N 2.831 111.579 108.800 -0.086 0.000 2.444 64 G HA2 0.579 4.539 3.960 0.000 0.000 0.268 64 G HA3 0.579 4.539 3.960 0.000 0.000 0.268 64 G C -0.290 174.582 174.900 -0.046 0.000 1.203 64 G CA -0.185 44.865 45.100 -0.083 0.000 0.835 64 G HN 1.167 nan 8.290 nan 0.000 0.543 65 S N -0.839 114.859 115.700 -0.003 0.000 2.643 65 S HA 0.845 5.315 4.470 0.000 0.000 0.270 65 S C -0.650 174.001 174.600 0.086 0.000 1.166 65 S CA -0.093 58.119 58.200 0.019 0.000 0.815 65 S CB 1.818 65.007 63.200 -0.019 0.000 1.139 65 S HN 1.724 nan 8.310 nan 0.000 0.472 66 S N -0.228 115.515 115.700 0.072 0.000 2.636 66 S HA 0.810 5.280 4.470 0.000 0.000 0.266 66 S C -1.755 172.877 174.600 0.054 0.000 1.147 66 S CA 0.216 58.472 58.200 0.093 0.000 0.815 66 S CB 0.927 64.202 63.200 0.126 0.000 1.119 66 S HN 2.138 nan 8.310 nan 0.000 0.470 67 S N 0.032 115.763 115.700 0.051 0.000 2.709 67 S HA 0.529 4.999 4.470 0.000 0.000 0.305 67 S C 0.458 175.076 174.600 0.030 0.000 0.974 67 S CA 0.704 58.921 58.200 0.029 0.000 0.837 67 S CB 0.130 63.342 63.200 0.021 0.000 1.032 67 S HN 2.645 nan 8.310 nan 0.000 0.461 68 G N 3.541 112.351 108.800 0.018 0.000 2.686 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.329 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.329 68 G C 0.694 175.612 174.900 0.030 0.000 1.187 68 G CA 1.601 46.712 45.100 0.019 0.000 0.965 68 G HN 2.175 nan 8.290 nan 0.000 0.549 69 T N -2.459 112.120 114.554 0.041 0.000 3.380 69 T HA 0.654 5.004 4.350 0.000 0.000 0.289 69 T C -0.082 174.659 174.700 0.068 0.000 1.012 69 T CA 0.746 62.881 62.100 0.057 0.000 0.944 69 T CB 0.458 69.359 68.868 0.056 0.000 1.172 69 T HN 0.649 nan 8.240 nan 0.000 0.502 70 K N 1.052 121.498 120.400 0.077 0.000 2.652 70 K HA 0.675 4.995 4.320 0.000 0.000 0.249 70 K C -1.120 175.562 176.600 0.137 0.000 0.986 70 K CA -0.477 55.869 56.287 0.099 0.000 0.867 70 K CB 1.934 34.478 32.500 0.073 0.000 1.201 70 K HN 0.351 nan 8.250 nan 0.000 0.450 71 A N 2.153 125.105 122.820 0.219 0.000 2.293 71 A HA 0.696 5.016 4.320 0.000 0.000 0.302 71 A C -0.633 177.174 177.584 0.371 0.000 1.119 71 A CA -0.272 51.959 52.037 0.323 0.000 0.823 71 A CB 1.134 20.396 19.000 0.436 0.000 1.097 71 A HN 0.552 nan 8.150 nan 0.000 0.491 72 T N 2.156 116.836 114.554 0.209 0.000 2.949 72 T HA 0.391 4.742 4.350 0.000 0.000 0.300 72 T C -0.978 173.479 174.700 -0.404 0.000 0.988 72 T CA -0.267 61.791 62.100 -0.071 0.000 0.993 72 T CB 0.951 69.779 68.868 -0.068 0.000 0.984 72 T HN 0.636 nan 8.240 nan 0.000 0.442 73 L N 4.238 124.876 121.223 -0.975 0.000 2.268 73 L HA 0.531 4.871 4.340 0.000 0.000 0.289 73 L C -0.206 176.302 176.870 -0.604 0.000 1.064 73 L CA 0.339 54.544 54.840 -1.059 0.000 0.824 73 L CB 0.233 41.273 42.059 -1.698 0.000 1.202 73 L HN 0.566 nan 8.230 nan 0.000 0.433 74 T N 7.025 121.345 114.554 -0.390 0.000 2.743 74 T HA 0.519 4.869 4.350 0.000 0.000 0.292 74 T C 0.118 174.637 174.700 -0.303 0.000 0.972 74 T CA 0.016 61.937 62.100 -0.298 0.000 0.967 74 T CB 0.299 69.043 68.868 -0.207 0.000 0.926 74 T HN 0.436 nan 8.240 nan 0.000 0.459 75 I N 3.108 123.461 120.570 -0.360 0.000 2.328 75 I HA 0.272 4.442 4.170 0.000 0.000 0.287 75 I C 0.456 176.356 176.117 -0.361 0.000 1.012 75 I CA -0.416 60.597 61.300 -0.479 0.000 1.195 75 I CB 1.171 38.790 38.000 -0.634 0.000 1.350 75 I HN 0.519 nan 8.210 nan 0.000 0.464 76 S N 3.685 119.196 115.700 -0.316 0.000 2.646 76 S HA 0.509 4.979 4.470 0.000 0.000 0.276 76 S C 0.882 175.360 174.600 -0.204 0.000 1.222 76 S CA -0.096 57.977 58.200 -0.212 0.000 1.014 76 S CB 1.538 64.646 63.200 -0.153 0.000 0.991 76 S HN 1.026 nan 8.310 nan 0.000 0.533 77 G N 1.078 109.795 108.800 -0.138 0.000 2.366 77 G HA2 -0.081 3.879 3.960 0.000 0.000 0.299 77 G HA3 -0.081 3.879 3.960 0.000 0.000 0.299 77 G C 0.265 175.095 174.900 -0.118 0.000 1.020 77 G CA -0.099 44.937 45.100 -0.106 0.000 1.026 77 G HN 1.288 nan 8.290 nan 0.000 0.512 78 A N -0.346 122.397 122.820 -0.129 0.000 2.608 78 A HA 0.370 4.690 4.320 0.000 0.000 0.239 78 A C 0.835 178.387 177.584 -0.054 0.000 1.018 78 A CA 0.933 52.903 52.037 -0.113 0.000 0.766 78 A CB 0.260 19.211 19.000 -0.082 0.000 0.928 78 A HN 0.654 nan 8.150 nan 0.000 0.512 79 Q N 1.506 121.288 119.800 -0.029 0.000 2.306 79 Q HA 0.384 4.724 4.340 0.000 0.000 0.269 79 Q C 1.113 177.141 176.000 0.046 0.000 1.053 79 Q CA -0.828 54.986 55.803 0.017 0.000 0.879 79 Q CB 1.395 30.157 28.738 0.040 0.000 1.344 79 Q HN 0.461 nan 8.270 nan 0.000 0.464 80 V N 0.889 120.835 119.914 0.053 0.000 2.809 80 V HA -0.217 3.903 4.120 0.000 0.000 0.256 80 V C 2.087 178.228 176.094 0.078 0.000 1.080 80 V CA 2.121 64.460 62.300 0.064 0.000 1.102 80 V CB -0.548 31.310 31.823 0.059 0.000 0.705 80 V HN 0.772 nan 8.190 nan 0.000 0.475 81 E N -0.266 119.987 120.200 0.088 0.000 2.358 81 E HA -0.182 4.168 4.350 0.000 0.000 0.195 81 E C 0.821 177.512 176.600 0.150 0.000 1.010 81 E CA 1.009 57.473 56.400 0.106 0.000 0.856 81 E CB -0.260 29.505 29.700 0.109 0.000 0.795 81 E HN 0.496 nan 8.360 nan 0.000 0.504 82 D N 1.763 122.268 120.400 0.175 0.000 2.363 82 D HA -0.043 4.597 4.640 0.000 0.000 0.226 82 D C -0.005 176.435 176.300 0.234 0.000 1.020 82 D CA 0.425 54.589 54.000 0.274 0.000 0.892 82 D CB -0.125 40.787 40.800 0.186 0.000 0.900 82 D HN 0.405 nan 8.370 nan 0.000 0.531 83 E N 0.661 120.941 120.200 0.133 0.000 2.129 83 E HA 0.393 4.743 4.350 0.000 0.000 0.283 83 E C -0.545 176.073 176.600 0.030 0.000 1.080 83 E CA -0.351 56.100 56.400 0.086 0.000 0.867 83 E CB 0.366 30.102 29.700 0.060 0.000 1.056 83 E HN 0.102 nan 8.360 nan 0.000 0.404 84 A N 4.491 127.294 122.820 -0.028 0.000 2.428 84 A HA 0.257 4.577 4.320 0.000 0.000 0.304 84 A C -1.569 175.870 177.584 -0.241 0.000 1.085 84 A CA -0.896 51.055 52.037 -0.144 0.000 0.605 84 A CB 0.898 19.773 19.000 -0.208 0.000 1.393 84 A HN 0.622 nan 8.150 nan 0.000 0.541 85 D N 0.091 120.336 120.400 -0.257 0.000 2.177 85 D HA 0.571 5.211 4.640 0.000 0.000 0.247 85 D C -1.591 174.487 176.300 -0.370 0.000 1.063 85 D CA 0.641 54.488 54.000 -0.255 0.000 0.867 85 D CB 1.117 41.824 40.800 -0.155 0.000 1.168 85 D HN 0.350 nan 8.370 nan 0.000 0.445 86 Y N 1.296 121.540 120.300 -0.093 0.000 2.376 86 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 86 Y C -0.573 175.364 175.900 0.062 0.000 0.965 86 Y CA -0.758 57.425 58.100 0.139 0.000 1.078 86 Y CB 1.273 39.879 38.460 0.244 0.000 1.193 86 Y HN 0.252 nan 8.280 nan 0.000 0.452 87 Y N 1.599 122.251 120.300 0.587 0.000 2.446 87 Y HA 0.566 5.116 4.550 0.000 0.000 0.345 87 Y C 0.037 176.117 175.900 0.301 0.000 0.984 87 Y CA -1.408 56.956 58.100 0.440 0.000 1.058 87 Y CB 1.436 40.139 38.460 0.405 0.000 1.220 87 Y HN 0.724 nan 8.280 nan 0.000 0.455 88 c N 1.332 119.952 118.600 0.033 0.000 2.365 88 c HA 0.806 5.376 4.570 0.000 0.000 0.349 88 c C -0.808 173.235 174.090 -0.079 0.000 1.191 88 c CA -1.104 54.892 56.329 -0.554 0.000 2.114 88 c CB 0.238 42.049 42.510 -1.166 0.000 2.367 88 c HN 0.844 nan 8.230 nan 0.000 0.530 89 Y N 1.363 121.523 120.300 -0.234 0.000 2.545 89 Y HA 0.738 5.288 4.550 0.000 0.000 0.348 89 Y C -0.018 175.778 175.900 -0.172 0.000 1.002 89 Y CA 0.465 58.373 58.100 -0.320 0.000 1.039 89 Y CB 1.912 40.138 38.460 -0.391 0.000 1.271 89 Y HN 1.216 nan 8.280 nan 0.000 0.467 90 S N 2.036 117.057 115.700 -1.132 0.000 3.178 90 S HA 0.472 4.942 4.470 0.000 0.000 0.300 90 S C -2.459 171.688 174.600 -0.755 0.000 1.242 90 S CA -0.040 57.784 58.200 -0.627 0.000 1.291 90 S CB 0.345 63.458 63.200 -0.146 0.000 1.484 90 S HN 1.010 nan 8.310 nan 0.000 0.468 91 D N 0.481 120.700 120.400 -0.302 0.000 2.725 91 D HA 0.328 4.968 4.640 0.000 0.000 0.292 91 D C -0.089 176.076 176.300 -0.224 0.000 1.288 91 D CA -0.600 53.266 54.000 -0.224 0.000 0.784 91 D CB 0.355 41.035 40.800 -0.199 0.000 1.308 91 D HN 0.806 nan 8.370 nan 0.000 0.429 92 I N -1.340 119.103 120.570 -0.212 0.000 3.437 92 I HA 0.147 4.317 4.170 0.000 0.000 0.274 92 I C 1.284 177.248 176.117 -0.255 0.000 1.215 92 I CA -0.465 60.613 61.300 -0.369 0.000 1.215 92 I CB 0.220 38.116 38.000 -0.173 0.000 1.441 92 I HN 0.418 nan 8.210 nan 0.000 0.677 93 S N 0.808 116.357 115.700 -0.251 0.000 2.803 93 S HA -0.002 4.468 4.470 0.000 0.000 0.226 93 S C 0.521 175.083 174.600 -0.064 0.000 0.962 93 S CA 0.342 58.452 58.200 -0.149 0.000 0.968 93 S CB -1.151 61.966 63.200 -0.139 0.000 0.786 93 S HN 0.916 nan 8.310 nan 0.000 0.527 94 N N -1.252 117.436 118.700 -0.020 0.000 1.863 94 N HA 0.045 4.785 4.740 0.000 0.000 0.241 94 N C -0.783 174.782 175.510 0.092 0.000 1.395 94 N CA -0.102 52.972 53.050 0.040 0.000 0.765 94 N CB 0.122 38.649 38.487 0.066 0.000 1.120 94 N HN 0.346 nan 8.380 nan 0.000 0.510 95 Y N -0.026 120.239 120.300 -0.059 0.000 2.082 95 Y HA 0.089 4.639 4.550 0.000 0.000 0.317 95 Y C -2.831 173.021 175.900 -0.080 0.000 1.392 95 Y CA -1.290 56.784 58.100 -0.044 0.000 1.734 95 Y CB -0.113 38.332 38.460 -0.025 0.000 1.206 95 Y HN -0.128 nan 8.280 nan 0.000 0.429 96 P HA 0.318 nan 4.420 nan 0.000 0.268 96 P C -0.598 176.621 177.300 -0.134 0.000 1.208 96 P CA 0.265 63.286 63.100 -0.132 0.000 0.777 96 P CB 1.422 33.171 31.700 0.082 0.000 0.875 97 L N 1.560 122.526 121.223 -0.430 0.000 2.250 97 L HA 0.631 4.971 4.340 0.000 0.000 0.252 97 L C -0.488 176.142 176.870 -0.400 0.000 1.054 97 L CA -0.677 54.035 54.840 -0.214 0.000 0.856 97 L CB 1.306 43.318 42.059 -0.078 0.000 1.443 97 L HN 0.242 nan 8.230 nan 0.000 0.427 98 F N -0.943 118.986 119.950 -0.035 0.000 2.641 98 F HA 0.608 5.135 4.527 0.000 0.000 0.308 98 F C 0.479 176.300 175.800 0.035 0.000 1.105 98 F CA -0.683 57.327 58.000 0.017 0.000 0.964 98 F CB 1.919 40.916 39.000 -0.006 0.000 1.294 98 F HN 0.384 nan 8.300 nan 0.000 0.442 99 G N 0.334 109.318 108.800 0.307 0.000 2.580 99 G HA2 0.413 4.373 3.960 0.000 0.000 0.278 99 G HA3 0.413 4.373 3.960 0.000 0.000 0.278 99 G C 0.972 176.050 174.900 0.298 0.000 1.212 99 G CA -0.160 45.064 45.100 0.207 0.000 0.939 99 G HN 0.968 nan 8.290 nan 0.000 0.513 100 G N -1.120 107.796 108.800 0.193 0.000 2.462 100 G HA2 0.401 4.361 3.960 0.000 0.000 0.220 100 G HA3 0.401 4.361 3.960 0.000 0.000 0.220 100 G C 1.060 176.111 174.900 0.252 0.000 1.121 100 G CA 1.130 46.345 45.100 0.192 0.000 0.758 100 G HN 2.065 nan 8.290 nan 0.000 0.559 101 G N -2.627 106.279 108.800 0.176 0.000 2.619 101 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 101 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 101 G C -0.663 174.166 174.900 -0.119 0.000 1.256 101 G CA -0.355 44.608 45.100 -0.229 0.000 0.826 101 G HN 0.775 nan 8.290 nan 0.000 0.619 102 T N 0.441 114.897 114.554 -0.163 0.000 2.933 102 T HA 0.599 4.949 4.350 0.000 0.000 0.305 102 T C -0.461 174.230 174.700 -0.015 0.000 1.092 102 T CA -0.673 61.419 62.100 -0.013 0.000 1.008 102 T CB 2.025 70.952 68.868 0.098 0.000 1.102 102 T HN 0.731 nan 8.240 nan 0.000 0.469 103 K N 2.244 122.639 120.400 -0.009 0.000 2.211 103 K HA 0.630 4.950 4.320 0.000 0.000 0.275 103 K C -1.318 175.299 176.600 0.029 0.000 1.024 103 K CA -0.913 55.368 56.287 -0.011 0.000 0.887 103 K CB 0.572 33.048 32.500 -0.041 0.000 1.084 103 K HN 0.411 nan 8.250 nan 0.000 0.463 104 L N 3.902 125.172 121.223 0.077 0.000 2.295 104 L HA 0.487 4.827 4.340 0.000 0.000 0.281 104 L C -1.121 175.775 176.870 0.043 0.000 1.018 104 L CA 0.291 55.195 54.840 0.106 0.000 0.841 104 L CB 1.103 43.346 42.059 0.308 0.000 1.218 104 L HN 0.691 nan 8.230 nan 0.000 0.424 105 S N 3.306 118.999 115.700 -0.012 0.000 2.681 105 S HA 0.732 5.202 4.470 0.000 0.000 0.299 105 S C 0.537 175.138 174.600 0.001 0.000 1.113 105 S CA -0.301 57.874 58.200 -0.041 0.000 1.013 105 S CB 1.935 65.051 63.200 -0.141 0.000 1.076 105 S HN 0.542 nan 8.310 nan 0.000 0.534 106 V N -0.761 119.172 119.914 0.032 0.000 4.262 106 V HA 0.852 4.972 4.120 0.000 0.000 0.188 106 V C 0.578 176.751 176.094 0.131 0.000 1.073 106 V CA 0.320 62.662 62.300 0.070 0.000 1.445 106 V CB -0.727 31.139 31.823 0.072 0.000 1.904 106 V HN 0.937 nan 8.190 nan 0.000 0.449 107 G N -0.496 108.409 108.800 0.175 0.000 2.638 107 G HA2 0.687 4.647 3.960 0.000 0.000 0.302 107 G HA3 0.687 4.647 3.960 0.000 0.000 0.302 107 G C -1.435 173.573 174.900 0.179 0.000 1.365 107 G CA -0.299 44.916 45.100 0.191 0.000 0.987 107 G HN 0.778 nan 8.290 nan 0.000 0.495 108 Q N -0.012 119.825 119.800 0.061 0.000 3.059 108 Q HA 0.145 4.485 4.340 0.000 0.000 0.299 108 Q C -2.922 172.926 176.000 -0.253 0.000 0.900 108 Q CA -0.959 54.717 55.803 -0.211 0.000 0.813 108 Q CB 1.809 30.204 28.738 -0.572 0.000 1.696 108 Q HN 0.540 nan 8.270 nan 0.000 0.504 109 P HA 0.043 nan 4.420 nan 0.000 0.267 109 P C -1.045 176.187 177.300 -0.114 0.000 1.209 109 P CA 0.236 63.254 63.100 -0.138 0.000 0.763 109 P CB 0.407 32.042 31.700 -0.107 0.000 0.816 110 K N 2.479 122.922 120.400 0.072 0.000 2.448 110 K HA 0.403 4.723 4.320 0.000 0.000 0.278 110 K C -0.482 176.235 176.600 0.194 0.000 1.009 110 K CA -0.180 56.249 56.287 0.236 0.000 0.995 110 K CB 0.170 32.789 32.500 0.199 0.000 0.917 110 K HN 0.603 nan 8.250 nan 0.000 0.481 111 A N 2.747 125.741 122.820 0.290 0.000 2.475 111 A HA 0.698 5.018 4.320 0.000 0.000 0.301 111 A C -1.299 176.387 177.584 0.170 0.000 1.059 111 A CA -0.762 51.389 52.037 0.191 0.000 0.710 111 A CB 1.694 20.779 19.000 0.142 0.000 1.288 111 A HN 0.798 nan 8.150 nan 0.000 0.408 112 A N 2.802 125.679 122.820 0.096 0.000 2.310 112 A HA 0.786 5.106 4.320 0.000 0.000 0.299 112 A C -2.364 175.209 177.584 -0.019 0.000 1.147 112 A CA -1.644 50.409 52.037 0.026 0.000 0.818 112 A CB -0.058 18.979 19.000 0.061 0.000 1.096 112 A HN 0.615 nan 8.150 nan 0.000 0.495 113 P HA 0.123 nan 4.420 nan 0.000 0.271 113 P C -0.511 176.785 177.300 -0.006 0.000 1.216 113 P CA 0.040 63.130 63.100 -0.016 0.000 0.771 113 P CB 0.884 32.436 31.700 -0.248 0.000 0.864 114 S N 1.963 117.689 115.700 0.043 0.000 2.399 114 S HA 0.266 4.736 4.470 0.000 0.000 0.301 114 S C 0.270 174.860 174.600 -0.018 0.000 1.093 114 S CA -0.561 57.645 58.200 0.009 0.000 1.077 114 S CB 0.092 63.307 63.200 0.026 0.000 0.980 114 S HN 0.205 nan 8.310 nan 0.000 0.494 115 V N 4.162 124.038 119.914 -0.062 0.000 2.439 115 V HA 0.520 4.640 4.120 0.000 0.000 0.282 115 V C 0.285 176.303 176.094 -0.127 0.000 1.039 115 V CA -0.421 61.817 62.300 -0.102 0.000 0.913 115 V CB 1.632 33.374 31.823 -0.135 0.000 0.983 115 V HN 0.786 nan 8.190 nan 0.000 0.460 116 T N 5.856 120.310 114.554 -0.166 0.000 2.881 116 T HA 0.593 4.943 4.350 0.000 0.000 0.290 116 T C -0.995 173.488 174.700 -0.362 0.000 1.000 116 T CA -0.357 61.572 62.100 -0.284 0.000 0.978 116 T CB 1.614 70.292 68.868 -0.317 0.000 0.997 116 T HN 0.417 nan 8.240 nan 0.000 0.443 117 L N 3.609 124.594 121.223 -0.397 0.000 2.341 117 L HA 0.805 5.145 4.340 0.000 0.000 0.278 117 L C -1.842 174.826 176.870 -0.337 0.000 1.005 117 L CA -0.636 54.049 54.840 -0.259 0.000 0.818 117 L CB 0.667 42.672 42.059 -0.091 0.000 1.259 117 L HN 0.519 nan 8.230 nan 0.000 0.418 118 F N 5.897 125.886 119.950 0.064 0.000 2.508 118 F HA 0.731 5.258 4.527 0.000 0.000 0.325 118 F C -2.050 173.744 175.800 -0.010 0.000 1.090 118 F CA -1.824 56.196 58.000 0.034 0.000 0.945 118 F CB 1.604 40.616 39.000 0.020 0.000 1.156 118 F HN 0.413 nan 8.300 nan 0.000 0.463 119 P HA 0.377 nan 4.420 nan 0.000 0.284 119 P C -2.864 174.253 177.300 -0.306 0.000 1.292 119 P CA -2.188 60.825 63.100 -0.145 0.000 0.800 119 P CB 0.731 32.469 31.700 0.064 0.000 1.188 120 P HA 0.102 nan 4.420 nan 0.000 0.276 120 P C 0.019 177.144 177.300 -0.291 0.000 1.235 120 P CA 0.127 62.899 63.100 -0.547 0.000 0.772 120 P CB 0.120 31.290 31.700 -0.883 0.000 0.871 121 S N 1.308 116.903 115.700 -0.175 0.000 2.549 121 S HA 0.020 4.490 4.470 0.000 0.000 0.283 121 S C 1.543 176.105 174.600 -0.064 0.000 1.320 121 S CA 0.118 58.262 58.200 -0.093 0.000 1.058 121 S CB 0.369 63.516 63.200 -0.089 0.000 0.882 121 S HN 0.513 nan 8.310 nan 0.000 0.498 122 S N 1.322 117.017 115.700 -0.009 0.000 2.419 122 S HA -0.249 4.221 4.470 0.000 0.000 0.235 122 S C 1.499 176.097 174.600 -0.003 0.000 1.019 122 S CA 1.282 59.494 58.200 0.020 0.000 0.982 122 S CB -0.665 62.559 63.200 0.040 0.000 0.789 122 S HN 0.865 nan 8.310 nan 0.000 0.490 123 E N 1.308 121.495 120.200 -0.021 0.000 2.017 123 E HA -0.205 4.145 4.350 0.000 0.000 0.193 123 E C 2.247 178.824 176.600 -0.038 0.000 0.997 123 E CA 1.326 57.709 56.400 -0.027 0.000 0.804 123 E CB -0.300 29.379 29.700 -0.034 0.000 0.757 123 E HN 0.789 nan 8.360 nan 0.000 0.448 124 E N 0.377 120.541 120.200 -0.060 0.000 2.160 124 E HA -0.218 4.132 4.350 0.000 0.000 0.195 124 E C 2.205 178.769 176.600 -0.061 0.000 0.991 124 E CA 0.768 57.126 56.400 -0.071 0.000 0.810 124 E CB -0.079 29.560 29.700 -0.103 0.000 0.742 124 E HN 0.309 nan 8.360 nan 0.000 0.466 125 L N 0.677 121.869 121.223 -0.053 0.000 2.042 125 L HA -0.216 4.124 4.340 0.000 0.000 0.210 125 L C 2.760 179.628 176.870 -0.004 0.000 1.076 125 L CA 1.050 55.877 54.840 -0.021 0.000 0.749 125 L CB -0.397 41.673 42.059 0.019 0.000 0.893 125 L HN 0.181 nan 8.230 nan 0.000 0.432 126 Q N -0.271 119.526 119.800 -0.004 0.000 2.368 126 Q HA -0.131 4.209 4.340 0.000 0.000 0.210 126 Q C 1.884 177.878 176.000 -0.009 0.000 0.982 126 Q CA 1.357 57.159 55.803 -0.001 0.000 0.884 126 Q CB -0.163 28.573 28.738 -0.003 0.000 0.933 126 Q HN 0.520 nan 8.270 nan 0.000 0.460 127 A N 0.249 123.057 122.820 -0.019 0.000 2.337 127 A HA 0.062 4.382 4.320 0.000 0.000 0.227 127 A C 0.428 177.999 177.584 -0.022 0.000 1.259 127 A CA 0.239 52.262 52.037 -0.024 0.000 0.870 127 A CB -0.399 18.580 19.000 -0.035 0.000 0.927 127 A HN 0.488 nan 8.150 nan 0.000 0.497 128 N N -0.928 117.764 118.700 -0.014 0.000 2.738 128 N HA -0.163 4.577 4.740 0.000 0.000 0.249 128 N C -0.765 174.733 175.510 -0.019 0.000 1.047 128 N CA 1.399 54.444 53.050 -0.008 0.000 0.707 128 N CB -0.998 37.486 38.487 -0.005 0.000 0.937 128 N HN 0.653 nan 8.380 nan 0.000 0.545 129 K N -0.761 119.618 120.400 -0.034 0.000 2.562 129 K HA 0.780 5.100 4.320 0.000 0.000 0.267 129 K C -1.522 175.023 176.600 -0.092 0.000 0.938 129 K CA -0.390 55.862 56.287 -0.058 0.000 0.840 129 K CB 1.901 34.360 32.500 -0.068 0.000 1.390 129 K HN 0.114 nan 8.250 nan 0.000 0.428 130 A N 1.071 123.815 122.820 -0.126 0.000 2.414 130 A HA 0.805 5.125 4.320 0.000 0.000 0.306 130 A C -1.162 176.273 177.584 -0.248 0.000 1.054 130 A CA -0.577 51.325 52.037 -0.225 0.000 0.724 130 A CB 1.835 20.701 19.000 -0.224 0.000 1.267 130 A HN 0.462 nan 8.150 nan 0.000 0.418 131 T N 2.500 116.876 114.554 -0.297 0.000 3.143 131 T HA 0.437 4.787 4.350 0.000 0.000 0.312 131 T C -1.150 173.415 174.700 -0.226 0.000 0.986 131 T CA -0.263 61.699 62.100 -0.229 0.000 1.024 131 T CB 0.523 69.309 68.868 -0.137 0.000 1.030 131 T HN 0.416 nan 8.240 nan 0.000 0.448 132 L N 3.428 124.495 121.223 -0.259 0.000 2.292 132 L HA 0.600 4.940 4.340 0.000 0.000 0.284 132 L C -0.052 176.850 176.870 0.053 0.000 1.065 132 L CA -0.413 54.340 54.840 -0.146 0.000 0.806 132 L CB 1.200 43.148 42.059 -0.186 0.000 1.175 132 L HN 0.383 nan 8.230 nan 0.000 0.431 133 V N 2.073 122.112 119.914 0.208 0.000 2.459 133 V HA 0.360 4.480 4.120 0.000 0.000 0.295 133 V C -0.438 175.783 176.094 0.212 0.000 1.029 133 V CA -0.590 61.829 62.300 0.198 0.000 0.874 133 V CB 1.737 33.755 31.823 0.324 0.000 0.985 133 V HN 0.875 nan 8.190 nan 0.000 0.438 134 c N 7.408 126.054 118.600 0.077 0.000 2.335 134 c HA 0.615 5.185 4.570 0.000 0.000 0.318 134 c C -0.292 173.746 174.090 -0.088 0.000 1.150 134 c CA -0.623 55.709 56.329 0.005 0.000 1.466 134 c CB -0.959 41.522 42.510 -0.049 0.000 2.024 134 c HN 0.850 nan 8.230 nan 0.000 0.429 135 L N 6.723 127.915 121.223 -0.051 0.000 2.276 135 L HA 0.553 4.893 4.340 0.000 0.000 0.286 135 L C -0.264 176.594 176.870 -0.019 0.000 1.061 135 L CA -0.212 54.622 54.840 -0.009 0.000 0.807 135 L CB 1.163 43.265 42.059 0.072 0.000 1.177 135 L HN 0.526 nan 8.230 nan 0.000 0.429 136 I N 2.636 123.219 120.570 0.022 0.000 2.359 136 I HA 0.299 4.469 4.170 0.000 0.000 0.284 136 I C 0.071 176.330 176.117 0.238 0.000 1.018 136 I CA 0.144 61.468 61.300 0.040 0.000 1.173 136 I CB 1.650 39.597 38.000 -0.088 0.000 1.326 136 I HN 0.499 nan 8.210 nan 0.000 0.462 137 S N 3.753 119.573 115.700 0.200 0.000 2.600 137 S HA 0.395 4.865 4.470 0.000 0.000 0.300 137 S C -0.132 174.585 174.600 0.194 0.000 1.087 137 S CA -0.389 57.933 58.200 0.202 0.000 0.965 137 S CB 0.923 64.180 63.200 0.096 0.000 1.089 137 S HN 0.752 nan 8.310 nan 0.000 0.496 138 D N 0.837 121.281 120.400 0.072 0.000 2.870 138 D HA -0.165 4.475 4.640 0.000 0.000 0.228 138 D C -0.394 175.943 176.300 0.061 0.000 1.147 138 D CA 1.285 55.297 54.000 0.020 0.000 0.757 138 D CB -1.852 38.968 40.800 0.034 0.000 1.091 138 D HN 0.427 nan 8.370 nan 0.000 0.429 139 F N -0.708 119.252 119.950 0.017 0.000 2.403 139 F HA 0.723 5.250 4.527 0.000 0.000 0.326 139 F C -0.361 175.533 175.800 0.157 0.000 1.081 139 F CA -1.268 56.685 58.000 -0.078 0.000 1.041 139 F CB 1.045 39.819 39.000 -0.375 0.000 1.234 139 F HN -0.096 nan 8.300 nan 0.000 0.503 140 Y N 2.338 122.748 120.300 0.183 0.000 2.480 140 Y HA 0.446 4.996 4.550 0.000 0.000 0.329 140 Y C -2.940 173.200 175.900 0.401 0.000 1.127 140 Y CA -2.535 55.718 58.100 0.256 0.000 1.037 140 Y CB 2.306 40.869 38.460 0.171 0.000 1.320 140 Y HN 0.559 nan 8.280 nan 0.000 0.446 141 P HA 0.157 nan 4.420 nan 0.000 0.274 141 P C 0.049 177.083 177.300 -0.444 0.000 1.246 141 P CA -0.031 62.508 63.100 -0.935 0.000 0.795 141 P CB 0.857 32.169 31.700 -0.647 0.000 1.006 142 G N 0.148 108.288 108.800 -1.100 0.000 2.909 142 G HA2 0.363 4.323 3.960 0.000 0.000 0.269 142 G HA3 0.363 4.323 3.960 0.000 0.000 0.269 142 G C 0.027 174.778 174.900 -0.248 0.000 0.726 142 G CA 0.098 44.534 45.100 -1.106 0.000 2.082 142 G HN 0.717 nan 8.290 nan 0.000 0.588 143 A N 0.672 123.562 122.820 0.118 0.000 2.480 143 A HA 0.692 5.012 4.320 0.000 0.000 0.289 143 A C -0.520 177.097 177.584 0.056 0.000 1.044 143 A CA -0.199 51.864 52.037 0.044 0.000 0.761 143 A CB 1.259 20.221 19.000 -0.062 0.000 1.289 143 A HN 1.530 nan 8.150 nan 0.000 0.401 144 V N -1.023 118.854 119.914 -0.061 0.000 3.181 144 V HA 0.970 5.090 4.120 0.000 0.000 0.308 144 V C -0.470 175.561 176.094 -0.106 0.000 1.214 144 V CA -0.658 61.551 62.300 -0.150 0.000 1.053 144 V CB 1.616 33.170 31.823 -0.448 0.000 1.069 144 V HN 0.830 nan 8.190 nan 0.000 0.441 145 T N 1.410 115.899 114.554 -0.108 0.000 2.841 145 T HA 0.691 5.041 4.350 0.000 0.000 0.285 145 T C -0.961 173.676 174.700 -0.106 0.000 0.991 145 T CA -0.316 61.738 62.100 -0.077 0.000 0.966 145 T CB 1.521 70.354 68.868 -0.058 0.000 0.962 145 T HN 0.820 nan 8.240 nan 0.000 0.438 146 V N 2.911 122.774 119.914 -0.084 0.000 2.378 146 V HA 0.829 4.949 4.120 0.000 0.000 0.288 146 V C -0.062 175.972 176.094 -0.100 0.000 1.016 146 V CA -0.844 61.373 62.300 -0.138 0.000 0.840 146 V CB 1.245 33.001 31.823 -0.112 0.000 0.994 146 V HN 1.043 nan 8.190 nan 0.000 0.431 147 A N 4.514 127.226 122.820 -0.178 0.000 2.355 147 A HA 0.854 5.174 4.320 0.000 0.000 0.317 147 A C -1.472 176.002 177.584 -0.184 0.000 1.094 147 A CA -0.531 51.459 52.037 -0.078 0.000 0.764 147 A CB 0.912 19.886 19.000 -0.043 0.000 1.230 147 A HN 0.764 nan 8.150 nan 0.000 0.448 148 W N 1.702 123.011 121.300 0.015 0.000 2.512 148 W HA 0.601 5.261 4.660 0.000 0.000 0.335 148 W C 0.094 176.620 176.519 0.012 0.000 1.088 148 W CA -0.286 57.079 57.345 0.034 0.000 1.236 148 W CB 1.574 31.076 29.460 0.070 0.000 1.307 148 W HN 0.358 nan 8.180 nan 0.000 0.567 149 K N 2.218 122.751 120.400 0.222 0.000 2.426 149 K HA 0.591 4.911 4.320 0.000 0.000 0.254 149 K C -0.912 175.634 176.600 -0.091 0.000 0.936 149 K CA -0.865 55.458 56.287 0.059 0.000 0.801 149 K CB 1.923 34.428 32.500 0.008 0.000 1.139 149 K HN 0.506 nan 8.250 nan 0.000 0.424 150 A N 3.317 125.990 122.820 -0.246 0.000 2.478 150 A HA 0.291 4.611 4.320 0.000 0.000 0.327 150 A C -0.280 177.122 177.584 -0.304 0.000 1.431 150 A CA -0.130 51.498 52.037 -0.683 0.000 1.014 150 A CB -0.222 18.360 19.000 -0.697 0.000 1.143 150 A HN 0.828 nan 8.150 nan 0.000 0.532 151 D N 1.907 122.149 120.400 -0.263 0.000 2.723 151 D HA -0.181 4.459 4.640 0.000 0.000 0.236 151 D C 0.674 176.948 176.300 -0.044 0.000 1.138 151 D CA 1.548 55.501 54.000 -0.078 0.000 0.676 151 D CB -1.522 39.282 40.800 0.006 0.000 1.069 151 D HN 0.872 nan 8.370 nan 0.000 0.430 152 S N -2.601 113.070 115.700 -0.048 0.000 2.765 152 S HA -0.222 4.248 4.470 0.000 0.000 0.266 152 S C 0.366 174.955 174.600 -0.018 0.000 1.302 152 S CA 1.271 59.456 58.200 -0.025 0.000 1.274 152 S CB -0.781 62.410 63.200 -0.016 0.000 1.559 152 S HN 0.677 nan 8.310 nan 0.000 0.658 153 S N 2.650 118.336 115.700 -0.024 0.000 2.565 153 S HA 0.665 5.135 4.470 0.000 0.000 0.290 153 S C -2.387 172.211 174.600 -0.003 0.000 1.150 153 S CA -1.582 56.615 58.200 -0.005 0.000 1.058 153 S CB 1.350 64.557 63.200 0.011 0.000 1.032 153 S HN 0.196 nan 8.310 nan 0.000 0.510 154 P HA 0.544 nan 4.420 nan 0.000 0.282 154 P C -0.847 176.483 177.300 0.050 0.000 1.287 154 P CA -0.554 62.569 63.100 0.039 0.000 0.792 154 P CB 0.426 32.150 31.700 0.039 0.000 1.163 155 I N -5.125 115.495 120.570 0.084 0.000 2.800 155 I HA 0.424 4.594 4.170 0.000 0.000 0.294 155 I C -0.231 175.950 176.117 0.107 0.000 1.538 155 I CA -0.961 60.390 61.300 0.085 0.000 1.010 155 I CB 2.240 40.290 38.000 0.083 0.000 1.381 155 I HN 0.099 nan 8.210 nan 0.000 0.462 156 K N 2.773 123.219 120.400 0.078 0.000 2.462 156 K HA 0.522 4.842 4.320 0.000 0.000 0.201 156 K C 0.623 177.251 176.600 0.046 0.000 1.268 156 K CA 0.663 56.995 56.287 0.076 0.000 0.933 156 K CB 1.023 33.561 32.500 0.064 0.000 1.162 156 K HN 0.793 nan 8.250 nan 0.000 0.527 157 A N 0.801 123.642 122.820 0.035 0.000 2.505 157 A HA 0.459 4.779 4.320 0.000 0.000 0.271 157 A C 0.818 178.396 177.584 -0.009 0.000 1.112 157 A CA 0.853 52.900 52.037 0.017 0.000 0.781 157 A CB -1.034 17.981 19.000 0.024 0.000 1.059 157 A HN 0.582 nan 8.150 nan 0.000 0.508 158 G N 1.423 110.206 108.800 -0.028 0.000 2.143 158 G HA2 -0.053 3.907 3.960 0.000 0.000 0.175 158 G HA3 -0.053 3.907 3.960 0.000 0.000 0.175 158 G C -0.120 174.706 174.900 -0.124 0.000 1.004 158 G CA -0.120 44.936 45.100 -0.073 0.000 0.671 158 G HN 1.328 nan 8.290 nan 0.000 0.512 159 V N 0.610 120.483 119.914 -0.069 0.000 2.483 159 V HA 0.789 4.909 4.120 0.000 0.000 0.295 159 V C -0.352 175.765 176.094 0.039 0.000 1.035 159 V CA -0.801 61.465 62.300 -0.057 0.000 0.896 159 V CB 1.885 33.739 31.823 0.052 0.000 0.986 159 V HN 0.225 nan 8.190 nan 0.000 0.447 160 E N 2.213 122.468 120.200 0.092 0.000 2.343 160 E HA 0.402 4.752 4.350 0.000 0.000 0.260 160 E C -0.930 175.800 176.600 0.216 0.000 0.908 160 E CA -0.291 56.190 56.400 0.134 0.000 0.814 160 E CB 2.217 31.984 29.700 0.112 0.000 1.302 160 E HN 0.688 nan 8.360 nan 0.000 0.408 161 T N 1.546 116.210 114.554 0.184 0.000 2.925 161 T HA 0.496 4.846 4.350 0.000 0.000 0.285 161 T C 0.458 175.252 174.700 0.157 0.000 1.021 161 T CA -0.574 61.635 62.100 0.182 0.000 1.042 161 T CB 1.325 70.285 68.868 0.153 0.000 1.037 161 T HN 0.403 nan 8.240 nan 0.000 0.481 162 T N -0.161 114.487 114.554 0.157 0.000 2.824 162 T HA 0.462 4.812 4.350 0.000 0.000 0.277 162 T C 0.214 174.993 174.700 0.133 0.000 0.975 162 T CA -0.730 61.460 62.100 0.149 0.000 0.966 162 T CB 0.586 69.554 68.868 0.167 0.000 1.054 162 T HN 0.387 nan 8.240 nan 0.000 0.533 163 T N 2.812 117.444 114.554 0.131 0.000 2.806 163 T HA 0.416 4.766 4.350 0.000 0.000 0.290 163 T C -2.344 172.464 174.700 0.180 0.000 0.966 163 T CA -0.819 61.360 62.100 0.132 0.000 1.060 163 T CB 0.484 69.418 68.868 0.109 0.000 0.927 163 T HN 0.457 nan 8.240 nan 0.000 0.485 164 P HA 0.025 nan 4.420 nan 0.000 0.259 164 P C -0.788 176.717 177.300 0.343 0.000 1.155 164 P CA 0.290 63.606 63.100 0.360 0.000 0.759 164 P CB 0.369 32.264 31.700 0.325 0.000 0.753 165 S N 2.847 118.723 115.700 0.293 0.000 2.537 165 S HA 0.380 4.850 4.470 0.000 0.000 0.301 165 S C -0.504 174.032 174.600 -0.107 0.000 1.092 165 S CA -0.938 57.340 58.200 0.130 0.000 1.048 165 S CB 0.683 63.928 63.200 0.075 0.000 1.053 165 S HN 0.286 nan 8.310 nan 0.000 0.501 166 K N 3.305 123.535 120.400 -0.282 0.000 2.285 166 K HA 0.240 4.560 4.320 0.000 0.000 0.286 166 K C 0.175 176.574 176.600 -0.336 0.000 1.072 166 K CA -0.315 55.599 56.287 -0.622 0.000 0.913 166 K CB 0.387 32.588 32.500 -0.498 0.000 1.067 166 K HN 0.686 nan 8.250 nan 0.000 0.479 167 Q N 1.228 120.827 119.800 -0.336 0.000 2.407 167 Q HA 0.092 4.432 4.340 0.000 0.000 0.214 167 Q C 0.497 176.403 176.000 -0.155 0.000 1.043 167 Q CA -0.550 55.142 55.803 -0.184 0.000 0.983 167 Q CB 0.637 29.283 28.738 -0.153 0.000 1.211 167 Q HN 0.779 nan 8.270 nan 0.000 0.564 171 N N 0.404 119.035 118.700 -0.115 0.000 2.713 171 N HA -0.169 4.571 4.740 0.000 0.000 0.251 171 N C -0.795 174.664 175.510 -0.085 0.000 1.117 171 N CA 1.275 54.257 53.050 -0.114 0.000 0.770 171 N CB -0.416 38.036 38.487 -0.057 0.000 1.137 171 N HN 0.598 nan 8.380 nan 0.000 0.566 172 K N -0.444 119.872 120.400 -0.141 0.000 2.245 172 K HA 0.495 4.815 4.320 0.000 0.000 0.234 172 K C -0.675 175.708 176.600 -0.363 0.000 1.021 172 K CA -0.468 55.787 56.287 -0.053 0.000 0.898 172 K CB 0.799 33.271 32.500 -0.046 0.000 1.163 172 K HN -0.068 nan 8.250 nan 0.000 0.459 173 Y N -0.261 119.702 120.300 -0.561 0.000 2.487 173 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 173 Y C -0.117 175.166 175.900 -1.029 0.000 1.076 173 Y CA -0.879 56.696 58.100 -0.877 0.000 1.115 173 Y CB 1.996 39.790 38.460 -1.110 0.000 1.235 173 Y HN 0.561 nan 8.280 nan 0.000 0.468 174 A N 1.378 124.048 122.820 -0.250 0.000 2.355 174 A HA 0.941 5.261 4.320 0.000 0.000 0.317 174 A C -1.115 176.682 177.584 0.355 0.000 1.094 174 A CA -0.349 51.756 52.037 0.113 0.000 0.764 174 A CB 0.759 19.790 19.000 0.050 0.000 1.230 174 A HN 0.876 nan 8.150 nan 0.000 0.448 175 A N 1.268 124.358 122.820 0.449 0.000 2.515 175 A HA 0.922 5.242 4.320 0.000 0.000 0.296 175 A C -0.384 177.286 177.584 0.144 0.000 1.094 175 A CA -0.136 52.075 52.037 0.290 0.000 0.718 175 A CB 1.490 20.631 19.000 0.236 0.000 1.307 175 A HN 1.874 nan 8.150 nan 0.000 0.408 176 S N -0.025 115.732 115.700 0.095 0.000 2.540 176 S HA 0.783 5.253 4.470 0.000 0.000 0.275 176 S C -0.658 173.913 174.600 -0.048 0.000 1.123 176 S CA -0.538 57.653 58.200 -0.014 0.000 0.907 176 S CB 1.532 64.752 63.200 0.033 0.000 1.081 176 S HN 1.510 nan 8.310 nan 0.000 0.476 177 S N 1.200 116.798 115.700 -0.170 0.000 2.536 177 S HA 0.773 5.243 4.470 0.000 0.000 0.287 177 S C -2.003 172.539 174.600 -0.096 0.000 1.101 177 S CA -0.527 57.705 58.200 0.054 0.000 0.950 177 S CB 0.677 64.059 63.200 0.304 0.000 1.056 177 S HN 0.621 nan 8.310 nan 0.000 0.481 178 Y N 2.858 123.274 120.300 0.193 0.000 2.361 178 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 178 Y C -0.512 175.141 175.900 -0.412 0.000 0.965 178 Y CA -0.893 57.172 58.100 -0.059 0.000 1.091 178 Y CB 1.784 40.215 38.460 -0.048 0.000 1.182 178 Y HN 0.592 nan 8.280 nan 0.000 0.450 179 L N 3.119 123.921 121.223 -0.703 0.000 2.294 179 L HA 0.605 4.945 4.340 0.000 0.000 0.283 179 L C -0.642 175.953 176.870 -0.458 0.000 1.015 179 L CA -0.073 54.241 54.840 -0.877 0.000 0.831 179 L CB 0.973 42.066 42.059 -1.610 0.000 1.217 179 L HN 0.502 nan 8.230 nan 0.000 0.420 180 S N 6.082 121.613 115.700 -0.281 0.000 2.452 180 S HA 0.672 5.142 4.470 0.000 0.000 0.284 180 S C -0.098 174.402 174.600 -0.167 0.000 1.171 180 S CA -0.444 57.638 58.200 -0.197 0.000 1.064 180 S CB 0.418 63.538 63.200 -0.134 0.000 0.967 180 S HN 0.564 nan 8.310 nan 0.000 0.484 181 L N 1.877 122.998 121.223 -0.170 0.000 2.267 181 L HA 0.684 5.024 4.340 0.000 0.000 0.264 181 L C 0.600 177.438 176.870 -0.054 0.000 1.021 181 L CA -1.087 53.693 54.840 -0.101 0.000 0.861 181 L CB 1.424 43.401 42.059 -0.136 0.000 1.443 181 L HN 0.554 nan 8.230 nan 0.000 0.475 182 T N -4.119 110.440 114.554 0.009 0.000 2.895 182 T HA 0.376 4.726 4.350 0.000 0.000 0.283 182 T C -2.247 172.495 174.700 0.070 0.000 1.014 182 T CA -2.013 60.102 62.100 0.025 0.000 1.037 182 T CB 1.804 70.696 68.868 0.040 0.000 1.006 182 T HN 0.243 nan 8.240 nan 0.000 0.468 183 P HA -0.143 nan 4.420 nan 0.000 0.218 183 P C 1.341 178.738 177.300 0.162 0.000 1.146 183 P CA 1.009 64.183 63.100 0.123 0.000 0.820 183 P CB 0.150 31.898 31.700 0.079 0.000 0.778 184 E N -0.525 119.746 120.200 0.117 0.000 2.076 184 E HA -0.132 4.218 4.350 0.000 0.000 0.190 184 E C 2.064 178.753 176.600 0.148 0.000 0.979 184 E CA 1.073 57.538 56.400 0.108 0.000 0.807 184 E CB -0.591 29.155 29.700 0.077 0.000 0.761 184 E HN 0.467 nan 8.360 nan 0.000 0.454 185 Q N -0.070 119.842 119.800 0.187 0.000 2.079 185 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 185 Q C 2.056 178.270 176.000 0.358 0.000 0.974 185 Q CA 0.921 56.899 55.803 0.293 0.000 0.840 185 Q CB -0.328 28.563 28.738 0.255 0.000 0.898 185 Q HN 0.430 nan 8.270 nan 0.000 0.430 186 W N 2.125 123.434 121.300 0.016 0.000 2.325 186 W HA -0.245 4.415 4.660 0.000 0.000 0.299 186 W C 1.108 177.683 176.519 0.093 0.000 1.215 186 W CA 1.259 58.561 57.345 -0.071 0.000 1.244 186 W CB 0.128 29.518 29.460 -0.117 0.000 1.140 186 W HN 0.061 nan 8.180 nan 0.000 0.523 187 K N -0.071 120.300 120.400 -0.048 0.000 2.323 187 K HA -0.080 4.241 4.320 0.000 0.000 0.197 187 K C 2.295 178.866 176.600 -0.049 0.000 1.043 187 K CA 0.762 56.943 56.287 -0.176 0.000 0.997 187 K CB -0.006 32.456 32.500 -0.064 0.000 0.807 187 K HN -0.030 nan 8.250 nan 0.000 0.497 188 S N 0.828 116.577 115.700 0.081 0.000 2.398 188 S HA -0.161 4.309 4.470 0.000 0.000 0.220 188 S C 0.918 175.502 174.600 -0.027 0.000 1.038 188 S CA 1.244 59.472 58.200 0.046 0.000 1.080 188 S CB -0.241 63.032 63.200 0.122 0.000 1.039 188 S HN 0.286 nan 8.310 nan 0.000 0.419 189 H N 0.742 119.850 119.070 0.064 0.000 2.326 189 H HA 0.386 4.943 4.556 0.000 0.000 0.358 189 H C 1.563 176.864 175.328 -0.045 0.000 1.834 189 H CA 0.655 56.711 56.048 0.014 0.000 1.427 189 H CB 0.192 29.951 29.762 -0.004 0.000 1.638 189 H HN 0.496 nan 8.280 nan 0.000 0.567 190 R N -0.683 119.858 120.500 0.069 0.000 2.509 190 R HA 0.295 4.635 4.340 0.000 0.000 0.297 190 R C -0.826 175.473 176.300 -0.001 0.000 0.951 190 R CA 0.092 56.181 56.100 -0.019 0.000 1.103 190 R CB 0.469 30.753 30.300 -0.027 0.000 1.283 190 R HN 0.462 nan 8.270 nan 0.000 0.534 191 S N -0.530 115.208 115.700 0.063 0.000 2.604 191 S HA 0.408 4.878 4.470 0.000 0.000 0.296 191 S C -1.630 173.048 174.600 0.130 0.000 1.097 191 S CA -0.929 57.339 58.200 0.113 0.000 0.883 191 S CB 0.750 63.984 63.200 0.057 0.000 1.081 191 S HN 0.169 nan 8.310 nan 0.000 0.448 192 Y N 1.354 121.765 120.300 0.184 0.000 2.446 192 Y HA 0.764 5.314 4.550 0.000 0.000 0.345 192 Y C 0.207 176.243 175.900 0.228 0.000 0.984 192 Y CA -0.285 57.960 58.100 0.242 0.000 1.058 192 Y CB 2.727 41.416 38.460 0.381 0.000 1.220 192 Y HN 0.989 nan 8.280 nan 0.000 0.455 193 S N 0.595 116.471 115.700 0.294 0.000 2.541 193 S HA 0.478 4.948 4.470 0.000 0.000 0.280 193 S C -1.397 173.174 174.600 -0.048 0.000 1.112 193 S CA -0.865 57.408 58.200 0.122 0.000 0.925 193 S CB 1.401 64.619 63.200 0.031 0.000 1.067 193 S HN 0.761 nan 8.310 nan 0.000 0.479 194 c N 4.666 123.083 118.600 -0.306 0.000 2.258 194 c HA 0.549 5.119 4.570 0.000 0.000 0.321 194 c C -0.151 173.640 174.090 -0.498 0.000 1.168 194 c CA -0.367 55.473 56.329 -0.816 0.000 1.531 194 c CB -0.850 40.981 42.510 -1.131 0.000 2.095 194 c HN 0.935 nan 8.230 nan 0.000 0.449 195 Q N 4.726 124.273 119.800 -0.421 0.000 2.340 195 Q HA 0.602 4.942 4.340 0.000 0.000 0.259 195 Q C -1.226 174.616 176.000 -0.264 0.000 0.964 195 Q CA -0.622 55.021 55.803 -0.267 0.000 0.900 195 Q CB 1.422 30.056 28.738 -0.172 0.000 1.228 195 Q HN 0.514 nan 8.270 nan 0.000 0.449 196 V N 3.375 123.152 119.914 -0.228 0.000 2.304 196 V HA 0.246 4.366 4.120 0.000 0.000 0.269 196 V C 0.346 176.355 176.094 -0.141 0.000 1.036 196 V CA -0.496 61.679 62.300 -0.208 0.000 0.840 196 V CB 0.818 32.500 31.823 -0.236 0.000 1.036 196 V HN 0.924 nan 8.190 nan 0.000 0.466 197 T N 1.614 116.100 114.554 -0.112 0.000 2.771 197 T HA 0.454 4.804 4.350 0.000 0.000 0.291 197 T C -0.502 174.180 174.700 -0.031 0.000 0.954 197 T CA -0.464 61.597 62.100 -0.065 0.000 1.045 197 T CB 0.882 69.712 68.868 -0.063 0.000 0.917 197 T HN 0.761 nan 8.240 nan 0.000 0.484 198 H N 3.175 122.174 119.070 -0.117 0.000 3.018 198 H HA 0.203 4.759 4.556 0.000 0.000 0.334 198 H C -0.576 174.720 175.328 -0.053 0.000 0.983 198 H CA -0.290 55.693 56.048 -0.110 0.000 1.363 198 H CB 0.874 30.544 29.762 -0.152 0.000 1.668 198 H HN 0.894 nan 8.280 nan 0.000 0.513 199 E N 3.029 122.970 120.200 -0.432 0.000 2.416 199 E HA -0.170 4.180 4.350 0.000 0.000 0.249 199 E C 0.621 177.147 176.600 -0.124 0.000 1.124 199 E CA 1.227 57.442 56.400 -0.308 0.000 0.732 199 E CB -1.754 27.738 29.700 -0.347 0.000 1.286 199 E HN 1.234 nan 8.360 nan 0.000 0.394 204 T N 2.059 116.603 114.554 -0.017 0.000 2.881 204 T HA 0.544 4.894 4.350 0.000 0.000 0.291 204 T C -0.715 173.957 174.700 -0.047 0.000 0.990 204 T CA -0.527 61.549 62.100 -0.039 0.000 0.976 204 T CB 1.255 70.096 68.868 -0.045 0.000 0.970 204 T HN 0.400 nan 8.240 nan 0.000 0.438 205 V N 3.333 123.206 119.914 -0.068 0.000 2.370 205 V HA 0.491 4.611 4.120 0.000 0.000 0.283 205 V C 0.207 176.238 176.094 -0.104 0.000 1.023 205 V CA -0.674 61.581 62.300 -0.076 0.000 0.857 205 V CB 1.447 33.220 31.823 -0.083 0.000 0.985 205 V HN 0.878 nan 8.190 nan 0.000 0.443 206 E N 4.750 124.896 120.200 -0.090 0.000 2.331 206 E HA 0.330 4.680 4.350 0.000 0.000 0.243 206 E C -0.769 175.777 176.600 -0.090 0.000 0.925 206 E CA -0.588 55.749 56.400 -0.105 0.000 0.760 206 E CB 0.944 30.592 29.700 -0.086 0.000 1.254 206 E HN 0.597 nan 8.360 nan 0.000 0.419 207 K N 2.069 122.402 120.400 -0.112 0.000 2.174 207 K HA 0.368 4.688 4.320 0.000 0.000 0.275 207 K C -0.401 176.170 176.600 -0.048 0.000 1.015 207 K CA -0.181 56.056 56.287 -0.083 0.000 0.933 207 K CB 1.760 34.194 32.500 -0.110 0.000 1.025 207 K HN 0.340 nan 8.250 nan 0.000 0.463 208 T N 0.811 115.366 114.554 0.002 0.000 2.906 208 T HA 0.503 4.853 4.350 0.000 0.000 0.295 208 T C -0.848 173.919 174.700 0.113 0.000 1.061 208 T CA -0.841 61.300 62.100 0.067 0.000 1.000 208 T CB 1.735 70.638 68.868 0.059 0.000 1.103 208 T HN 0.446 nan 8.240 nan 0.000 0.486 209 V N -1.352 118.687 119.914 0.208 0.000 3.007 209 V HA 1.066 5.186 4.120 0.000 0.000 0.311 209 V C -1.031 175.255 176.094 0.321 0.000 1.120 209 V CA -1.244 61.215 62.300 0.265 0.000 0.980 209 V CB 1.418 33.439 31.823 0.331 0.000 1.033 209 V HN 1.269 nan 8.190 nan 0.000 0.429 210 A N 3.061 126.032 122.820 0.252 0.000 2.549 210 A HA 0.948 5.268 4.320 0.000 0.000 0.297 210 A C -3.038 174.547 177.584 0.002 0.000 1.061 210 A CA -1.621 50.464 52.037 0.080 0.000 0.690 210 A CB 1.762 20.785 19.000 0.037 0.000 1.287 210 A HN 0.814 nan 8.150 nan 0.000 0.402 211 P HA 0.167 nan 4.420 nan 0.000 0.247 211 P C -0.249 177.028 177.300 -0.038 0.000 1.147 211 P CA 1.173 64.115 63.100 -0.264 0.000 0.964 211 P CB -0.102 31.237 31.700 -0.601 0.000 0.944 212 T N 0.000 114.605 114.554 0.086 0.000 3.816 212 T HA 0.000 4.350 4.350 0.000 0.000 0.228 212 T CA 0.000 62.146 62.100 0.076 0.000 1.349 212 T CB 0.000 68.902 68.868 0.056 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658