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 1eys_1_C DATA FIRST_RESID 1 DATA SEQUENCE CEGPPPGTEQ IGYRGVGMEN YYVKRQRALS IQANQPVESL PAADSTGPKA DATA SEQUENCE SEVYQSVQVL KDLSVGEFTR TMVAVTTWVS PKEGCNYCHV PGNWASDDIY DATA SEQUENCE TKVVSRRMFE LVRAANSDWK AHVAETGVTC YTCHRGNPVP KYAWVTDPGP DATA SEQUENCE KYPSGLKPTG QNYGSKTVAY ASLPFDPLTP FLDQANEIRI TGNAALAGSN DATA SEQUENCE PASLKQAEWT FGLMMNISDS LGVGCTSCHN TRAFNDWTQS TPKRTTAWYA DATA SEQUENCE IRHVRDINQN YIWPLNDVLP ASRKGPYGDP LRVSCMTCHQ AVNKPLYGAQ DATA SEQUENCE MAKDYPGLYK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.992 174.990 0.004 0.000 1.270 1 C CA 0.000 59.021 59.018 0.005 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 E N -0.191 120.009 120.200 -0.000 0.000 9.090 2 E HA 0.122 4.478 4.350 0.010 0.000 0.461 2 E C 0.907 177.503 176.600 -0.007 0.000 1.349 2 E CA 2.203 58.601 56.400 -0.003 0.000 2.342 2 E CB -0.711 28.990 29.700 0.002 0.000 1.029 2 E HN 1.190 nan 8.360 nan 0.000 0.388 3 G N -1.173 107.621 108.800 -0.011 0.000 2.191 3 G HA2 0.029 3.995 3.960 0.010 0.000 0.090 3 G HA3 0.029 3.995 3.960 0.010 0.000 0.090 3 G C -2.191 172.690 174.900 -0.030 0.000 1.980 3 G CA -0.278 44.810 45.100 -0.019 0.000 1.116 3 G HN 0.677 nan 8.290 nan 0.000 0.313 4 P HA 0.083 nan 4.420 nan 0.000 0.249 4 P C -2.368 174.908 177.300 -0.040 0.000 1.084 4 P CA 0.590 63.660 63.100 -0.049 0.000 0.773 4 P CB 0.187 31.862 31.700 -0.043 0.000 0.666 5 P HA 0.447 nan 4.420 nan 0.000 0.299 5 P C -2.706 174.540 177.300 -0.089 0.000 1.323 5 P CA -2.006 61.053 63.100 -0.070 0.000 0.896 5 P CB 1.238 32.901 31.700 -0.062 0.000 1.081 6 P HA 0.260 nan 4.420 nan 0.000 0.278 6 P C 0.076 177.219 177.300 -0.262 0.000 1.258 6 P CA -0.126 62.874 63.100 -0.166 0.000 0.811 6 P CB 0.823 32.423 31.700 -0.165 0.000 1.063 7 G N -0.070 108.417 108.800 -0.522 0.000 2.444 7 G HA2 0.551 4.517 3.960 0.010 0.000 0.268 7 G HA3 0.551 4.517 3.960 0.010 0.000 0.268 7 G C -0.373 174.144 174.900 -0.638 0.000 1.203 7 G CA -0.193 44.380 45.100 -0.878 0.000 0.835 7 G HN 0.748 nan 8.290 nan 0.000 0.543 8 T N -1.093 113.304 114.554 -0.260 0.000 2.900 8 T HA 0.708 5.065 4.350 0.010 0.000 0.303 8 T C -0.971 173.798 174.700 0.114 0.000 1.142 8 T CA -0.897 61.225 62.100 0.036 0.000 1.007 8 T CB 2.634 71.560 68.868 0.098 0.000 1.156 8 T HN 0.484 nan 8.240 nan 0.000 0.490 9 E N 0.806 121.092 120.200 0.144 0.000 2.290 9 E HA 0.308 4.664 4.350 0.010 0.000 0.274 9 E C -1.263 175.378 176.600 0.068 0.000 0.889 9 E CA -0.700 55.771 56.400 0.118 0.000 0.760 9 E CB 2.707 32.494 29.700 0.144 0.000 1.206 9 E HN 0.700 nan 8.360 nan 0.000 0.419 10 Q N 3.525 123.358 119.800 0.056 0.000 2.274 10 Q HA 0.311 4.657 4.340 0.010 0.000 0.256 10 Q C -0.139 175.878 176.000 0.029 0.000 0.927 10 Q CA 0.025 55.849 55.803 0.034 0.000 0.939 10 Q CB 0.866 29.621 28.738 0.028 0.000 1.201 10 Q HN 0.692 nan 8.270 nan 0.000 0.426 11 I N 2.215 122.794 120.570 0.014 0.000 2.962 11 I HA 0.226 4.402 4.170 0.010 0.000 0.246 11 I C 1.182 177.316 176.117 0.028 0.000 1.091 11 I CA 0.347 61.656 61.300 0.016 0.000 1.469 11 I CB 0.053 38.051 38.000 -0.003 0.000 1.324 11 I HN 0.689 nan 8.210 nan 0.000 0.461 12 G N -0.864 107.953 108.800 0.028 0.000 2.606 12 G HA2 0.167 4.133 3.960 0.010 0.000 0.262 12 G HA3 0.167 4.133 3.960 0.010 0.000 0.262 12 G C -1.164 173.795 174.900 0.099 0.000 1.394 12 G CA -0.234 44.902 45.100 0.060 0.000 1.044 12 G HN 0.043 nan 8.290 nan 0.000 0.553 13 Y N 1.585 121.881 120.300 -0.006 0.000 2.480 13 Y HA 0.243 4.800 4.550 0.011 0.000 0.338 13 Y C 1.605 177.505 175.900 -0.000 0.000 1.220 13 Y CA -0.837 57.262 58.100 -0.002 0.000 1.430 13 Y CB 0.453 38.910 38.460 -0.005 0.000 1.311 13 Y HN 0.579 nan 8.280 nan 0.000 0.575 14 R N 3.086 123.179 120.500 -0.678 0.000 2.585 14 R HA 0.326 4.673 4.340 0.010 0.000 0.275 14 R C 0.904 176.920 176.300 -0.474 0.000 1.018 14 R CA 0.643 56.435 56.100 -0.513 0.000 1.072 14 R CB -0.377 29.628 30.300 -0.492 0.000 0.953 14 R HN 1.087 nan 8.270 nan 0.000 0.419 15 G N 1.442 110.116 108.800 -0.210 0.000 2.253 15 G HA2 -0.330 3.637 3.960 0.010 0.000 0.251 15 G HA3 -0.330 3.637 3.960 0.010 0.000 0.251 15 G C 0.619 175.493 174.900 -0.045 0.000 0.998 15 G CA 0.180 45.211 45.100 -0.115 0.000 0.621 15 G HN 0.465 nan 8.290 nan 0.000 0.524 16 V N 0.807 120.706 119.914 -0.025 0.000 3.217 16 V HA 0.399 4.526 4.120 0.010 0.000 0.264 16 V C 2.449 178.540 176.094 -0.005 0.000 1.135 16 V CA 1.845 64.156 62.300 0.018 0.000 1.142 16 V CB -0.624 31.241 31.823 0.070 0.000 0.754 16 V HN 2.080 nan 8.190 nan 0.000 0.484 17 G N 0.183 108.977 108.800 -0.010 0.000 2.179 17 G HA2 -0.307 3.659 3.960 0.010 0.000 0.260 17 G HA3 -0.307 3.659 3.960 0.010 0.000 0.260 17 G C 0.174 175.063 174.900 -0.018 0.000 0.977 17 G CA 0.228 45.325 45.100 -0.004 0.000 0.641 17 G HN 0.486 nan 8.290 nan 0.000 0.533 18 M N 2.049 121.636 119.600 -0.022 0.000 2.497 18 M HA 0.430 4.916 4.480 0.010 0.000 0.336 18 M C 0.437 176.713 176.300 -0.040 0.000 1.378 18 M CA 0.303 55.583 55.300 -0.034 0.000 1.375 18 M CB 0.094 32.684 32.600 -0.017 0.000 1.337 18 M HN 0.517 nan 8.290 nan 0.000 0.461 19 E N 1.663 121.808 120.200 -0.092 0.000 2.458 19 E HA 0.497 4.853 4.350 0.010 0.000 0.278 19 E C -1.546 174.882 176.600 -0.288 0.000 1.004 19 E CA -1.136 55.196 56.400 -0.114 0.000 0.823 19 E CB 2.132 31.815 29.700 -0.028 0.000 1.396 19 E HN 0.487 nan 8.360 nan 0.000 0.463 20 N N 0.458 119.011 118.700 -0.244 0.000 2.249 20 N HA 0.291 5.037 4.740 0.010 0.000 0.296 20 N C -1.692 173.735 175.510 -0.140 0.000 1.051 20 N CA -0.373 52.511 53.050 -0.276 0.000 0.815 20 N CB 1.750 40.217 38.487 -0.034 0.000 1.487 20 N HN 0.476 nan 8.380 nan 0.000 0.475 21 Y N 1.890 122.242 120.300 0.088 0.000 2.468 21 Y HA 0.512 5.067 4.550 0.010 0.000 0.342 21 Y C -0.560 175.416 175.900 0.127 0.000 1.021 21 Y CA -1.080 57.032 58.100 0.020 0.000 1.079 21 Y CB 1.540 39.991 38.460 -0.015 0.000 1.226 21 Y HN 0.469 nan 8.280 nan 0.000 0.460 22 Y N -2.050 118.358 120.300 0.180 0.000 2.641 22 Y HA 0.616 5.171 4.550 0.009 0.000 0.333 22 Y C -2.021 173.929 175.900 0.083 0.000 1.174 22 Y CA -1.749 56.416 58.100 0.109 0.000 1.057 22 Y CB 0.254 38.766 38.460 0.085 0.000 1.322 22 Y HN 0.336 nan 8.280 nan 0.000 0.457 23 V N 4.020 124.097 119.914 0.271 0.000 2.455 23 V HA 0.153 4.280 4.120 0.010 0.000 0.273 23 V C 0.851 177.111 176.094 0.276 0.000 1.045 23 V CA -0.207 62.193 62.300 0.166 0.000 0.976 23 V CB 1.044 32.937 31.823 0.116 0.000 0.993 23 V HN 0.906 nan 8.190 nan 0.000 0.475 24 K N 3.649 124.158 120.400 0.182 0.000 2.026 24 K HA -0.136 4.191 4.320 0.010 0.000 0.208 24 K C 2.256 178.941 176.600 0.143 0.000 1.048 24 K CA 1.335 57.755 56.287 0.222 0.000 0.929 24 K CB -0.111 32.459 32.500 0.116 0.000 0.713 24 K HN 0.497 nan 8.250 nan 0.000 0.439 25 R N 1.276 121.831 120.500 0.092 0.000 2.143 25 R HA -0.272 4.074 4.340 0.010 0.000 0.239 25 R C 2.241 178.582 176.300 0.068 0.000 1.126 25 R CA 2.243 58.382 56.100 0.064 0.000 0.927 25 R CB -0.251 30.078 30.300 0.049 0.000 0.860 25 R HN 0.232 nan 8.270 nan 0.000 0.433 26 Q N -0.745 119.105 119.800 0.083 0.000 2.291 26 Q HA -0.161 4.185 4.340 0.010 0.000 0.205 26 Q C 1.975 178.023 176.000 0.080 0.000 0.970 26 Q CA 1.413 57.263 55.803 0.078 0.000 0.876 26 Q CB -0.055 28.732 28.738 0.082 0.000 0.935 26 Q HN 0.139 nan 8.270 nan 0.000 0.455 27 R N 0.356 120.919 120.500 0.105 0.000 2.115 27 R HA -0.019 4.328 4.340 0.010 0.000 0.230 27 R C 1.683 177.981 176.300 -0.004 0.000 1.111 27 R CA 1.512 57.646 56.100 0.056 0.000 0.976 27 R CB -0.469 29.858 30.300 0.045 0.000 0.870 27 R HN 0.215 nan 8.270 nan 0.000 0.445 28 A N 0.390 123.217 122.820 0.012 0.000 1.930 28 A HA 0.072 4.398 4.320 0.010 0.000 0.215 28 A C 2.114 179.680 177.584 -0.030 0.000 1.176 28 A CA 0.918 52.937 52.037 -0.030 0.000 0.632 28 A CB -0.351 18.648 19.000 -0.001 0.000 0.819 28 A HN 0.305 nan 8.150 nan 0.000 0.445 29 L N -0.535 120.692 121.223 0.006 0.000 2.056 29 L HA -0.139 4.207 4.340 0.010 0.000 0.207 29 L C 2.891 179.773 176.870 0.020 0.000 1.078 29 L CA 1.697 56.546 54.840 0.015 0.000 0.749 29 L CB -0.788 41.289 42.059 0.031 0.000 0.901 29 L HN 0.540 nan 8.230 nan 0.000 0.433 30 S N 0.556 116.279 115.700 0.039 0.000 2.356 30 S HA -0.159 4.317 4.470 0.010 0.000 0.223 30 S C 2.012 176.655 174.600 0.073 0.000 1.032 30 S CA 1.083 59.340 58.200 0.095 0.000 1.005 30 S CB -0.211 63.087 63.200 0.164 0.000 0.867 30 S HN 0.299 nan 8.310 nan 0.000 0.449 31 I N 1.232 121.714 120.570 -0.147 0.000 2.264 31 I HA -0.184 3.993 4.170 0.010 0.000 0.248 31 I C 2.713 178.735 176.117 -0.159 0.000 1.111 31 I CA 1.160 62.185 61.300 -0.458 0.000 1.382 31 I CB -0.377 37.287 38.000 -0.559 0.000 1.060 31 I HN 0.345 nan 8.210 nan 0.000 0.418 32 Q N 0.323 120.081 119.800 -0.070 0.000 2.297 32 Q HA -0.012 4.334 4.340 0.010 0.000 0.204 32 Q C 2.219 178.237 176.000 0.030 0.000 0.962 32 Q CA 1.407 57.200 55.803 -0.016 0.000 0.879 32 Q CB -0.181 28.553 28.738 -0.006 0.000 0.947 32 Q HN 0.556 nan 8.270 nan 0.000 0.462 33 A N 0.352 123.203 122.820 0.052 0.000 2.178 33 A HA 0.035 4.362 4.320 0.010 0.000 0.211 33 A C 0.879 178.528 177.584 0.109 0.000 1.157 33 A CA 0.184 52.268 52.037 0.079 0.000 0.780 33 A CB 0.149 19.197 19.000 0.079 0.000 0.828 33 A HN 0.181 nan 8.150 nan 0.000 0.476 34 N N 1.382 120.165 118.700 0.139 0.000 2.699 34 N HA 0.110 4.856 4.740 0.010 0.000 0.317 34 N C -0.897 174.720 175.510 0.179 0.000 1.661 34 N CA -0.070 53.089 53.050 0.180 0.000 0.979 34 N CB 0.610 39.266 38.487 0.283 0.000 1.329 34 N HN 0.396 nan 8.380 nan 0.000 0.497 35 Q N 1.544 121.434 119.800 0.149 0.000 2.259 35 Q HA 0.397 4.743 4.340 0.010 0.000 0.249 35 Q C -2.132 173.973 176.000 0.174 0.000 0.914 35 Q CA -1.290 54.589 55.803 0.126 0.000 0.904 35 Q CB 1.648 30.438 28.738 0.086 0.000 1.213 35 Q HN 0.265 nan 8.270 nan 0.000 0.428 36 P HA 0.195 nan 4.420 nan 0.000 0.287 36 P C -0.552 176.721 177.300 -0.044 0.000 1.270 36 P CA -0.576 62.568 63.100 0.074 0.000 0.844 36 P CB 1.151 32.895 31.700 0.073 0.000 1.068 37 V N -0.189 119.571 119.914 -0.255 0.000 2.555 37 V HA 0.224 4.350 4.120 0.010 0.000 0.286 37 V C 0.642 176.739 176.094 0.006 0.000 1.044 37 V CA -0.705 61.496 62.300 -0.164 0.000 1.026 37 V CB -0.580 31.075 31.823 -0.280 0.000 0.981 37 V HN 0.639 nan 8.190 nan 0.000 0.480 38 E N 3.635 123.852 120.200 0.028 0.000 2.422 38 E HA 0.292 4.648 4.350 0.010 0.000 0.260 38 E C 0.150 176.819 176.600 0.114 0.000 1.108 38 E CA -0.346 56.094 56.400 0.066 0.000 0.943 38 E CB 0.227 29.950 29.700 0.039 0.000 0.961 38 E HN 0.690 nan 8.360 nan 0.000 0.443 39 S N 0.940 116.720 115.700 0.133 0.000 2.608 39 S HA 0.211 4.687 4.470 0.010 0.000 0.261 39 S C 0.227 174.876 174.600 0.081 0.000 1.314 39 S CA -0.685 57.616 58.200 0.168 0.000 0.992 39 S CB 0.246 63.494 63.200 0.080 0.000 0.935 39 S HN 0.336 nan 8.310 nan 0.000 0.564 40 L N 1.864 123.133 121.223 0.077 0.000 2.379 40 L HA 0.416 4.762 4.340 0.010 0.000 0.269 40 L C -2.162 174.685 176.870 -0.038 0.000 1.084 40 L CA -2.133 52.718 54.840 0.019 0.000 0.802 40 L CB 0.131 42.218 42.059 0.047 0.000 1.175 40 L HN 0.382 nan 8.230 nan 0.000 0.448 41 P HA 0.012 nan 4.420 nan 0.000 0.266 41 P C -0.521 176.746 177.300 -0.054 0.000 1.193 41 P CA -0.173 62.905 63.100 -0.037 0.000 0.770 41 P CB 0.438 32.124 31.700 -0.023 0.000 0.836 42 A N 2.301 125.086 122.820 -0.059 0.000 2.536 42 A HA 0.387 4.713 4.320 0.010 0.000 0.234 42 A C 0.403 177.965 177.584 -0.037 0.000 1.076 42 A CA 0.630 52.630 52.037 -0.062 0.000 0.769 42 A CB -0.457 18.514 19.000 -0.048 0.000 1.020 42 A HN 0.597 nan 8.150 nan 0.000 0.508 43 A N 0.901 123.705 122.820 -0.026 0.000 2.337 43 A HA 0.548 4.874 4.320 0.010 0.000 0.329 43 A C -0.211 177.373 177.584 0.001 0.000 1.146 43 A CA -0.359 51.675 52.037 -0.004 0.000 0.800 43 A CB 0.474 19.483 19.000 0.015 0.000 1.220 43 A HN 0.955 nan 8.150 nan 0.000 0.472 44 D N 1.838 122.239 120.400 0.003 0.000 2.502 44 D HA 0.067 4.714 4.640 0.010 0.000 0.249 44 D C 1.132 177.438 176.300 0.010 0.000 1.188 44 D CA 1.175 55.176 54.000 0.002 0.000 0.890 44 D CB 0.559 41.360 40.800 0.002 0.000 1.140 44 D HN 0.450 nan 8.370 nan 0.000 0.505 45 S N 1.745 117.449 115.700 0.007 0.000 2.618 45 S HA 0.128 4.604 4.470 0.010 0.000 0.242 45 S C 0.545 175.151 174.600 0.010 0.000 0.972 45 S CA -0.265 57.943 58.200 0.014 0.000 1.004 45 S CB -0.509 62.697 63.200 0.011 0.000 0.778 45 S HN 0.492 nan 8.310 nan 0.000 0.459 46 T N -2.211 112.346 114.554 0.004 0.000 2.936 46 T HA 0.793 5.149 4.350 0.010 0.000 0.282 46 T C 0.663 175.359 174.700 -0.006 0.000 1.003 46 T CA -0.064 62.035 62.100 -0.002 0.000 1.005 46 T CB 1.051 69.916 68.868 -0.006 0.000 1.097 46 T HN 1.408 nan 8.240 nan 0.000 0.532 47 G N 1.261 110.053 108.800 -0.014 0.000 2.549 47 G HA2 0.154 4.120 3.960 0.010 0.000 0.404 47 G HA3 0.154 4.120 3.960 0.010 0.000 0.404 47 G C -2.814 172.068 174.900 -0.031 0.000 1.292 47 G CA -0.530 44.555 45.100 -0.025 0.000 0.935 47 G HN 0.903 nan 8.290 nan 0.000 0.512 48 P HA 0.472 nan 4.420 nan 0.000 0.274 48 P C -0.700 176.564 177.300 -0.060 0.000 1.256 48 P CA -0.254 62.811 63.100 -0.059 0.000 0.795 48 P CB 0.623 32.271 31.700 -0.086 0.000 1.038 49 K N 0.100 120.466 120.400 -0.056 0.000 2.185 49 K HA 0.334 4.660 4.320 0.010 0.000 0.271 49 K C 1.346 177.888 176.600 -0.097 0.000 1.013 49 K CA -0.368 55.893 56.287 -0.043 0.000 0.943 49 K CB 0.357 32.846 32.500 -0.019 0.000 0.998 49 K HN 0.498 nan 8.250 nan 0.000 0.468 50 A N 1.964 124.724 122.820 -0.101 0.000 1.915 50 A HA -0.258 4.069 4.320 0.010 0.000 0.220 50 A C 1.984 179.472 177.584 -0.160 0.000 1.198 50 A CA 2.854 54.759 52.037 -0.220 0.000 0.647 50 A CB -0.901 17.841 19.000 -0.431 0.000 0.825 50 A HN 0.787 nan 8.150 nan 0.000 0.456 51 S N -0.862 114.789 115.700 -0.082 0.000 2.537 51 S HA -0.107 4.369 4.470 0.010 0.000 0.240 51 S C 1.422 175.989 174.600 -0.055 0.000 0.981 51 S CA 1.406 59.582 58.200 -0.039 0.000 0.948 51 S CB -0.289 62.907 63.200 -0.006 0.000 0.759 51 S HN 0.693 nan 8.310 nan 0.000 0.531 52 E N 0.232 120.374 120.200 -0.098 0.000 2.307 52 E HA 0.047 4.403 4.350 0.010 0.000 0.195 52 E C 1.761 178.265 176.600 -0.160 0.000 0.975 52 E CA 0.849 57.187 56.400 -0.102 0.000 0.878 52 E CB 0.516 30.161 29.700 -0.092 0.000 0.845 52 E HN 0.634 nan 8.360 nan 0.000 0.488 53 V N -1.861 117.882 119.914 -0.287 0.000 3.661 53 V HA 0.211 4.337 4.120 0.010 0.000 0.271 53 V C 0.253 176.022 176.094 -0.542 0.000 1.315 53 V CA -0.092 61.940 62.300 -0.446 0.000 1.072 53 V CB -0.391 31.054 31.823 -0.630 0.000 0.830 53 V HN -0.060 nan 8.190 nan 0.000 0.443 54 Y N 0.644 120.859 120.300 -0.140 0.000 2.621 54 Y HA 0.615 5.172 4.550 0.011 0.000 0.334 54 Y C 1.386 177.248 175.900 -0.063 0.000 1.074 54 Y CA -1.133 56.896 58.100 -0.118 0.000 1.149 54 Y CB 1.711 40.044 38.460 -0.211 0.000 1.302 54 Y HN -0.101 nan 8.280 nan 0.000 0.501 55 Q N -0.412 119.494 119.800 0.177 0.000 2.394 55 Q HA 0.118 4.464 4.340 0.010 0.000 0.218 55 Q C 0.299 176.348 176.000 0.082 0.000 0.907 55 Q CA 0.583 56.445 55.803 0.098 0.000 0.919 55 Q CB 0.727 29.518 28.738 0.089 0.000 1.051 55 Q HN 0.427 nan 8.270 nan 0.000 0.538 56 S N 0.906 116.662 115.700 0.094 0.000 2.272 56 S HA 0.298 4.774 4.470 0.010 0.000 0.207 56 S C -0.966 173.688 174.600 0.090 0.000 1.336 56 S CA -0.359 57.890 58.200 0.082 0.000 1.259 56 S CB 0.426 63.674 63.200 0.081 0.000 1.130 56 S HN -0.026 nan 8.310 nan 0.000 0.444 57 V N 3.747 123.709 119.914 0.080 0.000 2.277 57 V HA 0.321 4.447 4.120 0.010 0.000 0.269 57 V C 0.542 176.681 176.094 0.075 0.000 1.036 57 V CA -0.188 62.165 62.300 0.088 0.000 0.821 57 V CB 1.041 32.895 31.823 0.051 0.000 1.052 57 V HN 0.662 nan 8.190 nan 0.000 0.462 58 Q N 2.432 122.279 119.800 0.078 0.000 2.319 58 Q HA 0.150 4.496 4.340 0.010 0.000 0.202 58 Q C 1.085 177.127 176.000 0.070 0.000 0.896 58 Q CA 0.215 56.058 55.803 0.068 0.000 0.942 58 Q CB 1.112 29.890 28.738 0.067 0.000 1.083 58 Q HN 0.688 nan 8.270 nan 0.000 0.510 59 V N -0.677 119.277 119.914 0.067 0.000 3.278 59 V HA 0.018 4.144 4.120 0.010 0.000 0.215 59 V C 0.874 176.995 176.094 0.045 0.000 1.287 59 V CA 0.150 62.484 62.300 0.058 0.000 1.302 59 V CB 0.284 32.138 31.823 0.052 0.000 1.228 59 V HN 0.165 nan 8.190 nan 0.000 0.523 60 L N 1.383 122.616 121.223 0.016 0.000 2.873 60 L HA 0.080 4.427 4.340 0.010 0.000 0.252 60 L C 1.692 178.656 176.870 0.156 0.000 1.266 60 L CA 0.338 55.221 54.840 0.071 0.000 1.111 60 L CB -0.999 41.090 42.059 0.050 0.000 1.440 60 L HN 0.300 nan 8.230 nan 0.000 0.427 61 K N 0.568 121.026 120.400 0.097 0.000 1.972 61 K HA -0.181 4.146 4.320 0.010 0.000 0.227 61 K C 0.997 177.636 176.600 0.066 0.000 1.046 61 K CA 1.820 58.149 56.287 0.069 0.000 1.013 61 K CB -0.098 32.434 32.500 0.054 0.000 0.741 61 K HN 0.330 nan 8.250 nan 0.000 0.446 62 D N 0.936 121.375 120.400 0.065 0.000 2.389 62 D HA -0.043 4.604 4.640 0.010 0.000 0.250 62 D C -0.153 176.192 176.300 0.075 0.000 1.136 62 D CA 0.626 54.661 54.000 0.058 0.000 0.945 62 D CB -0.384 40.449 40.800 0.054 0.000 0.890 62 D HN -0.011 nan 8.370 nan 0.000 0.525 63 L N 0.361 121.650 121.223 0.109 0.000 2.379 63 L HA 0.150 4.496 4.340 0.010 0.000 0.269 63 L C 1.041 177.983 176.870 0.119 0.000 1.084 63 L CA -0.443 54.480 54.840 0.138 0.000 0.802 63 L CB 1.439 43.627 42.059 0.217 0.000 1.175 63 L HN -0.147 nan 8.230 nan 0.000 0.448 64 S N 0.815 116.580 115.700 0.108 0.000 2.614 64 S HA 0.235 4.711 4.470 0.010 0.000 0.265 64 S C 1.229 175.906 174.600 0.128 0.000 1.303 64 S CA -0.505 57.741 58.200 0.077 0.000 1.000 64 S CB 0.917 64.151 63.200 0.057 0.000 0.935 64 S HN 0.332 nan 8.310 nan 0.000 0.551 65 V N 2.989 122.948 119.914 0.076 0.000 2.233 65 V HA -0.050 4.076 4.120 0.010 0.000 0.247 65 V C 2.893 179.100 176.094 0.189 0.000 1.050 65 V CA 2.311 64.683 62.300 0.120 0.000 1.010 65 V CB -2.082 29.752 31.823 0.019 0.000 0.637 65 V HN 1.046 nan 8.190 nan 0.000 0.444 66 G N -0.199 108.664 108.800 0.106 0.000 2.529 66 G HA2 -0.383 3.583 3.960 0.010 0.000 0.219 66 G HA3 -0.383 3.583 3.960 0.010 0.000 0.219 66 G C 1.514 176.480 174.900 0.109 0.000 1.177 66 G CA 1.367 46.520 45.100 0.088 0.000 0.773 66 G HN 0.532 nan 8.290 nan 0.000 0.573 67 E N -0.111 120.159 120.200 0.117 0.000 2.110 67 E HA -0.105 4.252 4.350 0.010 0.000 0.193 67 E C 2.012 178.704 176.600 0.153 0.000 0.988 67 E CA 0.785 57.258 56.400 0.121 0.000 0.804 67 E CB -0.495 29.275 29.700 0.117 0.000 0.745 67 E HN 0.416 nan 8.360 nan 0.000 0.458 68 F N 0.500 120.484 119.950 0.055 0.000 2.075 68 F HA -0.203 4.331 4.527 0.012 0.000 0.297 68 F C 2.180 177.996 175.800 0.027 0.000 1.113 68 F CA 2.111 60.137 58.000 0.044 0.000 1.218 68 F CB -0.690 38.356 39.000 0.077 0.000 0.984 68 F HN 0.000 nan 8.300 nan 0.000 0.472 69 T N 0.654 115.346 114.554 0.230 0.000 2.684 69 T HA -0.257 4.099 4.350 0.010 0.000 0.267 69 T C 2.060 176.740 174.700 -0.033 0.000 1.036 69 T CA 1.708 63.858 62.100 0.083 0.000 1.148 69 T CB -0.462 68.467 68.868 0.102 0.000 0.863 69 T HN 0.258 nan 8.240 nan 0.000 0.436 70 R N 0.592 121.100 120.500 0.013 0.000 2.103 70 R HA -0.151 4.195 4.340 0.010 0.000 0.242 70 R C 2.375 178.670 176.300 -0.008 0.000 1.142 70 R CA 1.939 58.049 56.100 0.017 0.000 0.960 70 R CB -0.647 29.693 30.300 0.068 0.000 0.858 70 R HN 0.308 nan 8.270 nan 0.000 0.439 71 T N 0.942 115.483 114.554 -0.021 0.000 2.833 71 T HA -0.127 4.229 4.350 0.010 0.000 0.269 71 T C 1.735 176.335 174.700 -0.167 0.000 1.054 71 T CA 1.315 63.376 62.100 -0.065 0.000 1.135 71 T CB -0.029 68.791 68.868 -0.080 0.000 0.869 71 T HN 0.191 nan 8.240 nan 0.000 0.466 72 M N 0.629 120.095 119.600 -0.224 0.000 2.200 72 M HA 0.025 4.512 4.480 0.010 0.000 0.265 72 M C 2.452 178.656 176.300 -0.159 0.000 1.066 72 M CA 0.966 56.160 55.300 -0.176 0.000 1.127 72 M CB -1.068 31.407 32.600 -0.209 0.000 1.379 72 M HN 0.140 nan 8.290 nan 0.000 0.420 73 V N 0.438 120.251 119.914 -0.168 0.000 2.515 73 V HA -0.190 3.936 4.120 0.010 0.000 0.250 73 V C 2.639 178.549 176.094 -0.306 0.000 1.058 73 V CA 1.699 63.893 62.300 -0.177 0.000 1.064 73 V CB -1.253 30.495 31.823 -0.126 0.000 0.675 73 V HN 0.452 nan 8.190 nan 0.000 0.461 74 A N -0.373 122.163 122.820 -0.473 0.000 1.898 74 A HA -0.080 4.247 4.320 0.010 0.000 0.214 74 A C 2.297 179.151 177.584 -1.217 0.000 1.183 74 A CA 1.447 52.870 52.037 -1.024 0.000 0.622 74 A CB -0.541 17.596 19.000 -1.438 0.000 0.824 74 A HN 0.305 nan 8.150 nan 0.000 0.444 75 V N 0.454 119.971 119.914 -0.663 0.000 2.720 75 V HA -0.197 3.929 4.120 0.010 0.000 0.256 75 V C 2.603 178.623 176.094 -0.125 0.000 1.082 75 V CA 2.290 64.464 62.300 -0.211 0.000 1.101 75 V CB -1.090 30.708 31.823 -0.041 0.000 0.693 75 V HN 0.641 nan 8.190 nan 0.000 0.479 76 T N 0.065 114.513 114.554 -0.176 0.000 2.732 76 T HA -0.160 4.196 4.350 0.010 0.000 0.261 76 T C 2.080 176.728 174.700 -0.086 0.000 1.040 76 T CA 1.991 64.035 62.100 -0.094 0.000 1.145 76 T CB -0.529 68.293 68.868 -0.077 0.000 0.866 76 T HN 0.731 nan 8.240 nan 0.000 0.427 77 T N -0.646 113.820 114.554 -0.147 0.000 2.833 77 T HA -0.131 4.225 4.350 0.010 0.000 0.269 77 T C 1.628 176.389 174.700 0.102 0.000 1.054 77 T CA 0.720 62.774 62.100 -0.076 0.000 1.135 77 T CB -0.478 68.290 68.868 -0.168 0.000 0.869 77 T HN 0.354 nan 8.240 nan 0.000 0.466 78 W N 0.930 122.218 121.300 -0.021 0.000 2.518 78 W HA 0.290 4.955 4.660 0.008 0.000 0.273 78 W C 2.162 178.691 176.519 0.017 0.000 1.247 78 W CA -0.476 56.922 57.345 0.088 0.000 1.288 78 W CB -0.603 28.870 29.460 0.022 0.000 1.107 78 W HN 0.220 nan 8.180 nan 0.000 0.586 79 V N -0.892 119.073 119.914 0.086 0.000 3.090 79 V HA 0.084 4.211 4.120 0.010 0.000 0.237 79 V C 0.655 176.605 176.094 -0.241 0.000 1.209 79 V CA 1.180 63.369 62.300 -0.185 0.000 1.209 79 V CB -0.089 31.522 31.823 -0.353 0.000 0.971 79 V HN 0.048 nan 8.190 nan 0.000 0.477 80 S N -0.115 115.460 115.700 -0.210 0.000 2.564 80 S HA 0.308 4.785 4.470 0.010 0.000 0.141 80 S C -1.845 172.675 174.600 -0.133 0.000 1.474 80 S CA -0.667 57.359 58.200 -0.290 0.000 1.236 80 S CB 1.185 63.998 63.200 -0.644 0.000 1.481 80 S HN 0.269 nan 8.310 nan 0.000 0.397 81 P HA -0.071 nan 4.420 nan 0.000 0.220 81 P C 0.925 178.211 177.300 -0.023 0.000 1.148 81 P CA 0.956 64.036 63.100 -0.033 0.000 0.803 81 P CB 0.149 31.845 31.700 -0.006 0.000 0.782 82 K N -0.329 120.050 120.400 -0.035 0.000 2.296 82 K HA -0.047 4.279 4.320 0.010 0.000 0.200 82 K C 1.679 178.281 176.600 0.003 0.000 1.048 82 K CA 0.967 57.244 56.287 -0.016 0.000 0.966 82 K CB 0.079 32.566 32.500 -0.021 0.000 0.754 82 K HN 0.123 nan 8.250 nan 0.000 0.466 83 E N -0.438 119.760 120.200 -0.002 0.000 2.340 83 E HA 0.120 4.476 4.350 0.010 0.000 0.198 83 E C 0.571 177.230 176.600 0.100 0.000 0.961 83 E CA 0.401 56.845 56.400 0.073 0.000 0.905 83 E CB 0.597 30.391 29.700 0.156 0.000 0.884 83 E HN 0.312 nan 8.360 nan 0.000 0.491 84 G N 0.321 109.160 108.800 0.066 0.000 2.804 84 G HA2 -0.345 3.621 3.960 0.010 0.000 0.230 84 G HA3 -0.345 3.621 3.960 0.010 0.000 0.230 84 G C 1.182 176.175 174.900 0.154 0.000 1.386 84 G CA -0.513 44.636 45.100 0.081 0.000 0.875 84 G HN 0.255 nan 8.290 nan 0.000 0.557 85 C N -0.708 118.689 119.300 0.161 0.000 2.381 85 C HA -0.223 4.243 4.460 0.010 0.000 0.273 85 C C 2.639 177.880 174.990 0.420 0.000 1.160 85 C CA 1.619 60.805 59.018 0.281 0.000 1.817 85 C CB -1.374 26.496 27.740 0.217 0.000 2.123 85 C HN 0.791 nan 8.230 nan 0.000 0.464 86 N N -0.502 118.389 118.700 0.319 0.000 2.585 86 N HA -0.089 4.657 4.740 0.010 0.000 0.188 86 N C 1.139 176.724 175.510 0.125 0.000 1.102 86 N CA 0.636 53.812 53.050 0.210 0.000 0.920 86 N CB -0.595 37.967 38.487 0.125 0.000 0.963 86 N HN 0.783 nan 8.380 nan 0.000 0.447 87 Y N 0.232 120.565 120.300 0.054 0.000 2.145 87 Y HA -0.201 4.357 4.550 0.013 0.000 0.286 87 Y C 1.661 177.497 175.900 -0.107 0.000 1.145 87 Y CA 1.314 59.395 58.100 -0.033 0.000 1.148 87 Y CB 0.140 38.573 38.460 -0.046 0.000 0.981 87 Y HN 0.051 nan 8.280 nan 0.000 0.507 88 C N 0.842 120.069 119.300 -0.122 0.000 2.780 88 C HA 0.318 4.784 4.460 0.010 0.000 0.287 88 C C -0.185 174.547 174.990 -0.430 0.000 1.288 88 C CA -0.499 58.319 59.018 -0.333 0.000 1.713 88 C CB -1.739 25.838 27.740 -0.271 0.000 1.955 88 C HN 0.340 nan 8.230 nan 0.000 0.613 89 H N -0.609 118.390 119.070 -0.117 0.000 2.865 89 H HA 0.423 4.985 4.556 0.010 0.000 0.372 89 H C -0.896 174.245 175.328 -0.311 0.000 1.173 89 H CA -0.334 55.605 56.048 -0.182 0.000 1.147 89 H CB 2.107 31.785 29.762 -0.140 0.000 1.805 89 H HN -0.144 nan 8.280 nan 0.000 0.553 90 V N 3.834 123.619 119.914 -0.215 0.000 2.385 90 V HA 0.147 4.273 4.120 0.010 0.000 0.269 90 V C -2.039 173.773 176.094 -0.469 0.000 1.043 90 V CA -1.614 60.528 62.300 -0.264 0.000 0.906 90 V CB 0.720 32.427 31.823 -0.194 0.000 0.995 90 V HN 0.540 nan 8.190 nan 0.000 0.467 91 P HA 0.110 nan 4.420 nan 0.000 0.264 91 P C 1.145 178.193 177.300 -0.421 0.000 1.179 91 P CA 1.574 64.404 63.100 -0.449 0.000 0.763 91 P CB 0.514 32.094 31.700 -0.199 0.000 0.806 92 G N 2.399 110.940 108.800 -0.431 0.000 2.302 92 G HA2 -0.340 3.626 3.960 0.010 0.000 0.263 92 G HA3 -0.340 3.626 3.960 0.010 0.000 0.263 92 G C 0.445 175.174 174.900 -0.284 0.000 0.995 92 G CA 0.430 45.403 45.100 -0.212 0.000 0.622 92 G HN 0.678 nan 8.290 nan 0.000 0.538 93 N N -0.455 117.946 118.700 -0.499 0.000 2.791 93 N HA 0.343 5.090 4.740 0.010 0.000 0.265 93 N C 1.073 176.366 175.510 -0.361 0.000 1.580 93 N CA -0.670 52.202 53.050 -0.297 0.000 0.809 93 N CB 0.119 38.510 38.487 -0.161 0.000 1.178 93 N HN 0.344 nan 8.380 nan 0.000 0.499 94 W N 1.176 122.460 121.300 -0.026 0.000 2.331 94 W HA -0.141 4.525 4.660 0.010 0.000 0.291 94 W C 2.209 178.775 176.519 0.079 0.000 1.214 94 W CA 0.863 58.159 57.345 -0.081 0.000 1.228 94 W CB 0.006 29.315 29.460 -0.252 0.000 1.135 94 W HN 0.460 nan 8.180 nan 0.000 0.537 95 A N -0.451 122.483 122.820 0.190 0.000 2.123 95 A HA 0.031 4.357 4.320 0.010 0.000 0.214 95 A C 1.358 179.004 177.584 0.103 0.000 1.152 95 A CA 0.631 52.760 52.037 0.154 0.000 0.728 95 A CB -0.610 18.466 19.000 0.126 0.000 0.814 95 A HN 0.028 nan 8.150 nan 0.000 0.464 96 S N 0.307 116.040 115.700 0.056 0.000 2.572 96 S HA 0.167 4.644 4.470 0.010 0.000 0.279 96 S C -0.152 174.458 174.600 0.018 0.000 1.341 96 S CA -0.260 57.950 58.200 0.018 0.000 1.043 96 S CB 0.298 63.481 63.200 -0.028 0.000 0.887 96 S HN 0.346 nan 8.310 nan 0.000 0.516 97 D N 2.358 122.761 120.400 0.005 0.000 2.559 97 D HA 0.161 4.807 4.640 0.010 0.000 0.234 97 D C -0.601 175.684 176.300 -0.025 0.000 1.226 97 D CA -0.067 53.928 54.000 -0.009 0.000 0.830 97 D CB 0.202 41.008 40.800 0.010 0.000 1.028 97 D HN 0.545 nan 8.370 nan 0.000 0.492 98 D N 1.423 121.803 120.400 -0.035 0.000 2.994 98 D HA 0.236 4.883 4.640 0.010 0.000 0.240 98 D C -0.458 175.808 176.300 -0.056 0.000 1.195 98 D CA 0.033 54.011 54.000 -0.037 0.000 0.957 98 D CB -0.359 40.418 40.800 -0.038 0.000 1.105 98 D HN 0.177 nan 8.370 nan 0.000 0.477 99 I N 1.163 121.697 120.570 -0.061 0.000 2.748 99 I HA 0.025 4.201 4.170 0.010 0.000 0.283 99 I C 0.169 176.214 176.117 -0.120 0.000 1.653 99 I CA -0.846 60.396 61.300 -0.096 0.000 1.093 99 I CB 0.474 38.365 38.000 -0.182 0.000 1.545 99 I HN 0.060 nan 8.210 nan 0.000 0.429 100 Y N 4.581 124.821 120.300 -0.101 0.000 2.241 100 Y HA -0.228 4.328 4.550 0.010 0.000 0.286 100 Y C 2.084 177.925 175.900 -0.098 0.000 1.166 100 Y CA 2.233 60.281 58.100 -0.087 0.000 1.203 100 Y CB -1.153 37.262 38.460 -0.076 0.000 0.977 100 Y HN 0.659 nan 8.280 nan 0.000 0.529 101 T N -2.255 111.704 114.554 -0.992 0.000 3.098 101 T HA -0.127 4.230 4.350 0.010 0.000 0.266 101 T C 1.491 175.975 174.700 -0.360 0.000 1.145 101 T CA 1.328 62.978 62.100 -0.749 0.000 1.092 101 T CB -0.295 67.995 68.868 -0.963 0.000 0.908 101 T HN 0.554 nan 8.240 nan 0.000 0.526 102 K N 0.447 120.680 120.400 -0.279 0.000 2.244 102 K HA 0.280 4.606 4.320 0.010 0.000 0.200 102 K C 1.975 178.535 176.600 -0.066 0.000 1.052 102 K CA 0.360 56.533 56.287 -0.191 0.000 0.980 102 K CB -0.140 32.234 32.500 -0.209 0.000 0.838 102 K HN 0.170 nan 8.250 nan 0.000 0.481 103 V N 0.784 120.673 119.914 -0.043 0.000 2.626 103 V HA -0.161 3.965 4.120 0.010 0.000 0.252 103 V C 2.039 178.159 176.094 0.043 0.000 1.067 103 V CA 1.346 63.657 62.300 0.018 0.000 1.081 103 V CB 0.105 31.947 31.823 0.031 0.000 0.686 103 V HN 0.159 nan 8.190 nan 0.000 0.468 104 V N -0.713 119.219 119.914 0.029 0.000 2.346 104 V HA -0.151 3.975 4.120 0.010 0.000 0.244 104 V C 2.492 178.612 176.094 0.044 0.000 1.037 104 V CA 1.952 64.285 62.300 0.056 0.000 1.029 104 V CB -0.559 31.312 31.823 0.080 0.000 0.663 104 V HN 0.533 nan 8.190 nan 0.000 0.454 105 S N 0.094 115.794 115.700 -0.001 0.000 2.374 105 S HA -0.300 4.176 4.470 0.010 0.000 0.227 105 S C 2.087 176.757 174.600 0.116 0.000 1.037 105 S CA 2.213 60.401 58.200 -0.021 0.000 1.024 105 S CB -0.441 62.739 63.200 -0.032 0.000 0.861 105 S HN 0.560 nan 8.310 nan 0.000 0.456 106 R N 1.276 121.891 120.500 0.193 0.000 2.091 106 R HA -0.080 4.266 4.340 0.010 0.000 0.238 106 R C 2.319 178.779 176.300 0.267 0.000 1.136 106 R CA 1.495 57.771 56.100 0.294 0.000 0.959 106 R CB -0.199 30.204 30.300 0.172 0.000 0.856 106 R HN 0.084 nan 8.270 nan 0.000 0.437 107 R N 0.047 120.653 120.500 0.177 0.000 2.148 107 R HA 0.066 4.412 4.340 0.010 0.000 0.227 107 R C 1.745 178.186 176.300 0.235 0.000 1.103 107 R CA 1.511 57.723 56.100 0.187 0.000 0.983 107 R CB -0.060 30.322 30.300 0.135 0.000 0.874 107 R HN 0.323 nan 8.270 nan 0.000 0.451 108 M N -1.084 118.600 119.600 0.139 0.000 2.595 108 M HA 0.023 4.509 4.480 0.010 0.000 0.248 108 M C 0.975 177.280 176.300 0.009 0.000 1.119 108 M CA 0.805 56.140 55.300 0.059 0.000 1.079 108 M CB -0.090 32.491 32.600 -0.031 0.000 1.472 108 M HN 0.089 nan 8.290 nan 0.000 0.501 109 F N 1.074 121.091 119.950 0.112 0.000 2.416 109 F HA -0.052 4.481 4.527 0.011 0.000 0.296 109 F C 2.181 178.052 175.800 0.119 0.000 1.099 109 F CA 0.864 58.922 58.000 0.097 0.000 1.427 109 F CB 0.178 39.232 39.000 0.089 0.000 1.079 109 F HN 0.203 nan 8.300 nan 0.000 0.536 110 E N 0.188 120.601 120.200 0.355 0.000 2.299 110 E HA -0.125 4.232 4.350 0.010 0.000 0.193 110 E C 2.095 178.914 176.600 0.365 0.000 0.998 110 E CA 0.467 57.078 56.400 0.352 0.000 0.851 110 E CB -0.010 29.908 29.700 0.364 0.000 0.795 110 E HN 0.443 nan 8.360 nan 0.000 0.492 111 L N 0.527 121.887 121.223 0.228 0.000 2.131 111 L HA -0.090 4.256 4.340 0.010 0.000 0.206 111 L C 2.151 178.961 176.870 -0.100 0.000 1.087 111 L CA 0.716 55.442 54.840 -0.191 0.000 0.767 111 L CB 0.122 42.064 42.059 -0.195 0.000 0.917 111 L HN -0.045 nan 8.230 nan 0.000 0.441 112 V N 0.138 120.047 119.914 -0.008 0.000 2.346 112 V HA -0.168 3.958 4.120 0.010 0.000 0.244 112 V C 2.658 178.748 176.094 -0.006 0.000 1.037 112 V CA 1.603 63.888 62.300 -0.026 0.000 1.029 112 V CB -0.544 31.260 31.823 -0.031 0.000 0.663 112 V HN 0.420 nan 8.190 nan 0.000 0.454 113 R N 0.209 120.749 120.500 0.066 0.000 2.096 113 R HA -0.209 4.138 4.340 0.010 0.000 0.240 113 R C 2.416 178.758 176.300 0.070 0.000 1.139 113 R CA 1.712 57.850 56.100 0.064 0.000 0.952 113 R CB -0.655 29.736 30.300 0.152 0.000 0.854 113 R HN 0.543 nan 8.270 nan 0.000 0.436 114 A N 1.126 124.021 122.820 0.126 0.000 1.877 114 A HA -0.135 4.192 4.320 0.010 0.000 0.216 114 A C 2.392 180.096 177.584 0.200 0.000 1.186 114 A CA 1.709 53.849 52.037 0.173 0.000 0.620 114 A CB -0.755 18.390 19.000 0.241 0.000 0.822 114 A HN 0.425 nan 8.150 nan 0.000 0.443 115 A N 0.679 123.600 122.820 0.169 0.000 1.873 115 A HA -0.266 4.061 4.320 0.010 0.000 0.218 115 A C 1.848 179.501 177.584 0.115 0.000 1.193 115 A CA 2.108 54.264 52.037 0.199 0.000 0.629 115 A CB -0.791 18.307 19.000 0.163 0.000 0.826 115 A HN 0.569 nan 8.150 nan 0.000 0.447 116 N N -0.155 118.540 118.700 -0.008 0.000 2.309 116 N HA -0.035 4.711 4.740 0.010 0.000 0.182 116 N C 1.589 177.132 175.510 0.055 0.000 1.018 116 N CA 1.511 54.515 53.050 -0.077 0.000 0.876 116 N CB -0.252 37.952 38.487 -0.473 0.000 0.972 116 N HN 0.447 nan 8.380 nan 0.000 0.434 117 S N -0.273 115.470 115.700 0.072 0.000 2.514 117 S HA 0.105 4.581 4.470 0.010 0.000 0.223 117 S C 0.536 175.151 174.600 0.025 0.000 1.046 117 S CA 0.059 58.329 58.200 0.117 0.000 0.914 117 S CB 0.573 63.860 63.200 0.146 0.000 0.807 117 S HN 0.239 nan 8.310 nan 0.000 0.497 118 D N -0.869 119.509 120.400 -0.037 0.000 2.454 118 D HA 0.130 4.777 4.640 0.010 0.000 0.214 118 D C -0.170 175.874 176.300 -0.427 0.000 1.088 118 D CA 0.221 54.079 54.000 -0.238 0.000 0.855 118 D CB 0.119 40.727 40.800 -0.320 0.000 1.025 118 D HN 0.411 nan 8.370 nan 0.000 0.502 119 W N 1.726 122.931 121.300 -0.158 0.000 2.390 119 W HA 0.304 4.971 4.660 0.011 0.000 0.397 119 W C 1.383 177.846 176.519 -0.094 0.000 0.839 119 W CA -0.571 56.645 57.345 -0.215 0.000 2.576 119 W CB 0.537 29.635 29.460 -0.604 0.000 1.346 119 W HN -0.244 nan 8.180 nan 0.000 0.708 120 K N 0.530 120.981 120.400 0.085 0.000 2.209 120 K HA -0.106 4.221 4.320 0.010 0.000 0.204 120 K C 2.112 178.773 176.600 0.102 0.000 1.048 120 K CA 1.163 57.502 56.287 0.086 0.000 0.940 120 K CB -0.057 32.472 32.500 0.048 0.000 0.729 120 K HN 0.226 nan 8.250 nan 0.000 0.451 121 A N 0.779 123.627 122.820 0.046 0.000 2.178 121 A HA -0.203 4.123 4.320 0.010 0.000 0.218 121 A C 1.772 179.514 177.584 0.264 0.000 1.157 121 A CA 1.400 53.445 52.037 0.013 0.000 0.689 121 A CB -0.574 18.173 19.000 -0.422 0.000 0.787 121 A HN 0.497 nan 8.150 nan 0.000 0.465 122 H N -1.444 117.761 119.070 0.225 0.000 2.317 122 H HA 0.061 4.623 4.556 0.010 0.000 0.291 122 H C 1.688 177.142 175.328 0.210 0.000 0.999 122 H CA 0.915 57.135 56.048 0.286 0.000 1.336 122 H CB 0.399 30.388 29.762 0.378 0.000 1.485 122 H HN 0.264 nan 8.280 nan 0.000 0.597 123 V N -0.162 119.785 119.914 0.055 0.000 3.573 123 V HA 0.352 4.479 4.120 0.010 0.000 0.270 123 V C 1.357 177.470 176.094 0.032 0.000 1.221 123 V CA 0.483 62.729 62.300 -0.091 0.000 1.163 123 V CB -1.147 30.600 31.823 -0.127 0.000 0.847 123 V HN 0.741 nan 8.190 nan 0.000 0.468 124 A N 1.534 124.410 122.820 0.092 0.000 5.798 124 A HA -0.309 4.017 4.320 0.010 0.000 0.300 124 A C 1.175 178.808 177.584 0.082 0.000 1.909 124 A CA 1.672 53.761 52.037 0.087 0.000 0.724 124 A CB -1.528 17.524 19.000 0.086 0.000 1.265 124 A HN 0.574 nan 8.150 nan 0.000 0.385 125 E N -0.267 119.981 120.200 0.080 0.000 2.437 125 E HA 0.121 4.477 4.350 0.010 0.000 0.189 125 E C 1.516 178.174 176.600 0.095 0.000 1.054 125 E CA 0.871 57.329 56.400 0.097 0.000 0.874 125 E CB -0.297 29.450 29.700 0.079 0.000 1.011 125 E HN 0.620 nan 8.360 nan 0.000 0.474 126 T N -0.208 114.385 114.554 0.065 0.000 2.937 126 T HA 0.154 4.510 4.350 0.010 0.000 0.260 126 T C 0.942 175.663 174.700 0.034 0.000 1.051 126 T CA 0.854 62.981 62.100 0.044 0.000 1.141 126 T CB -0.005 68.871 68.868 0.012 0.000 0.879 126 T HN 0.467 nan 8.240 nan 0.000 0.459 127 G N 1.117 109.924 108.800 0.011 0.000 2.894 127 G HA2 -0.122 3.844 3.960 0.010 0.000 0.247 127 G HA3 -0.122 3.844 3.960 0.010 0.000 0.247 127 G C -0.215 174.632 174.900 -0.089 0.000 1.442 127 G CA -0.368 44.714 45.100 -0.030 0.000 0.897 127 G HN 1.144 nan 8.290 nan 0.000 0.550 128 V N -3.172 116.665 119.914 -0.128 0.000 3.126 128 V HA 1.049 5.175 4.120 0.010 0.000 0.314 128 V C 0.359 176.328 176.094 -0.209 0.000 1.138 128 V CA 0.558 62.755 62.300 -0.173 0.000 1.034 128 V CB 1.753 33.468 31.823 -0.181 0.000 1.075 128 V HN 2.503 nan 8.190 nan 0.000 0.442 129 T N -2.790 111.579 114.554 -0.308 0.000 2.787 129 T HA 0.334 4.691 4.350 0.010 0.000 0.297 129 T C 0.825 175.243 174.700 -0.470 0.000 1.221 129 T CA 0.166 61.973 62.100 -0.488 0.000 1.006 129 T CB 0.998 69.282 68.868 -0.973 0.000 1.328 129 T HN 0.920 nan 8.240 nan 0.000 0.509 130 C N -0.120 118.911 119.300 -0.448 0.000 2.401 130 C HA -0.063 4.404 4.460 0.010 0.000 0.276 130 C C 2.187 177.087 174.990 -0.149 0.000 1.233 130 C CA 0.965 59.905 59.018 -0.130 0.000 1.753 130 C CB -1.930 25.879 27.740 0.115 0.000 2.029 130 C HN 0.843 nan 8.230 nan 0.000 0.478 131 Y N 2.162 122.046 120.300 -0.694 0.000 2.256 131 Y HA -0.221 4.333 4.550 0.007 0.000 0.288 131 Y C 2.568 178.293 175.900 -0.292 0.000 1.155 131 Y CA 1.954 59.760 58.100 -0.491 0.000 1.203 131 Y CB -0.857 37.125 38.460 -0.797 0.000 0.980 131 Y HN 0.344 nan 8.280 nan 0.000 0.530 132 T N -0.964 113.412 114.554 -0.297 0.000 2.624 132 T HA -0.311 4.046 4.350 0.010 0.000 0.268 132 T C 1.962 176.495 174.700 -0.279 0.000 1.041 132 T CA 1.941 63.880 62.100 -0.267 0.000 1.159 132 T CB -0.931 67.789 68.868 -0.246 0.000 0.863 132 T HN 0.487 nan 8.240 nan 0.000 0.434 133 C N -0.317 118.816 119.300 -0.279 0.000 2.525 133 C HA 0.166 4.632 4.460 0.010 0.000 0.291 133 C C 2.580 177.359 174.990 -0.351 0.000 1.351 133 C CA -0.440 58.399 59.018 -0.299 0.000 1.771 133 C CB -0.889 26.636 27.740 -0.359 0.000 2.177 133 C HN 0.604 nan 8.230 nan 0.000 0.510 134 H N 0.982 119.921 119.070 -0.219 0.000 2.363 134 H HA 0.041 4.603 4.556 0.009 0.000 0.301 134 H C 0.555 175.717 175.328 -0.276 0.000 1.074 134 H CA 0.884 56.815 56.048 -0.194 0.000 1.354 134 H CB -0.080 29.611 29.762 -0.119 0.000 1.397 134 H HN 0.273 nan 8.280 nan 0.000 0.516 135 R N -0.203 120.010 120.500 -0.477 0.000 3.264 135 R HA -0.164 4.182 4.340 0.010 0.000 0.251 135 R C 1.055 177.248 176.300 -0.179 0.000 0.971 135 R CA 0.742 56.376 56.100 -0.778 0.000 0.658 135 R CB -2.881 27.153 30.300 -0.443 0.000 1.095 135 R HN 0.811 nan 8.270 nan 0.000 0.443 136 G N -0.633 108.234 108.800 0.111 0.000 2.166 136 G HA2 -0.354 3.613 3.960 0.010 0.000 0.260 136 G HA3 -0.354 3.613 3.960 0.010 0.000 0.260 136 G C 0.044 174.973 174.900 0.048 0.000 0.986 136 G CA 0.559 45.776 45.100 0.195 0.000 0.683 136 G HN 0.559 nan 8.290 nan 0.000 0.527 137 N N -0.152 118.560 118.700 0.020 0.000 2.321 137 N HA 0.366 5.113 4.740 0.010 0.000 0.299 137 N C -2.051 173.453 175.510 -0.010 0.000 1.048 137 N CA -1.583 51.456 53.050 -0.017 0.000 0.836 137 N CB 2.480 40.956 38.487 -0.020 0.000 1.269 137 N HN -0.152 nan 8.380 nan 0.000 0.486 138 P HA -0.056 nan 4.420 nan 0.000 0.218 138 P C -0.014 177.325 177.300 0.065 0.000 1.149 138 P CA 1.008 63.992 63.100 -0.193 0.000 0.817 138 P CB 0.447 31.931 31.700 -0.359 0.000 0.785 139 V N 0.530 120.485 119.914 0.067 0.000 2.350 139 V HA 0.289 4.415 4.120 0.010 0.000 0.285 139 V C -2.395 173.705 176.094 0.010 0.000 1.014 139 V CA -2.353 59.987 62.300 0.066 0.000 0.831 139 V CB 1.191 33.022 31.823 0.013 0.000 1.000 139 V HN -0.108 nan 8.190 nan 0.000 0.433 140 P HA 0.010 nan 4.420 nan 0.000 0.260 140 P C 0.851 178.061 177.300 -0.149 0.000 1.172 140 P CA 0.243 63.242 63.100 -0.167 0.000 0.760 140 P CB 0.617 32.143 31.700 -0.290 0.000 0.773 141 K N 2.886 123.164 120.400 -0.203 0.000 2.103 141 K HA -0.177 4.149 4.320 0.010 0.000 0.207 141 K C 0.315 176.618 176.600 -0.495 0.000 1.048 141 K CA 1.561 57.617 56.287 -0.385 0.000 0.930 141 K CB -0.163 32.005 32.500 -0.553 0.000 0.716 141 K HN 0.496 nan 8.250 nan 0.000 0.444 142 Y N 0.209 120.474 120.300 -0.058 0.000 2.811 142 Y HA 0.344 4.899 4.550 0.008 0.000 0.330 142 Y C 0.161 176.074 175.900 0.022 0.000 1.081 142 Y CA -0.822 57.265 58.100 -0.021 0.000 1.408 142 Y CB 0.452 38.890 38.460 -0.036 0.000 1.235 142 Y HN 0.038 nan 8.280 nan 0.000 0.529 143 A N 1.157 124.017 122.820 0.067 0.000 2.286 143 A HA 0.576 4.903 4.320 0.010 0.000 0.286 143 A C -0.417 177.252 177.584 0.142 0.000 1.097 143 A CA -0.500 51.570 52.037 0.055 0.000 0.821 143 A CB 0.629 19.578 19.000 -0.085 0.000 1.076 143 A HN 0.575 nan 8.150 nan 0.000 0.490 144 W N -0.032 121.235 121.300 -0.054 0.000 2.967 144 W HA 0.779 5.445 4.660 0.009 0.000 0.342 144 W C -1.822 174.664 176.519 -0.055 0.000 1.162 144 W CA -1.132 56.187 57.345 -0.042 0.000 1.085 144 W CB 0.934 30.380 29.460 -0.023 0.000 1.460 144 W HN 0.670 nan 8.180 nan 0.000 0.584 145 V N 0.452 120.421 119.914 0.092 0.000 3.120 145 V HA 0.303 4.429 4.120 0.010 0.000 0.303 145 V C -0.485 175.734 176.094 0.209 0.000 1.238 145 V CA -0.543 61.691 62.300 -0.111 0.000 1.008 145 V CB 2.532 34.294 31.823 -0.102 0.000 1.064 145 V HN 0.600 nan 8.190 nan 0.000 0.434 146 T N 4.421 119.086 114.554 0.186 0.000 2.961 146 T HA 0.249 4.605 4.350 0.010 0.000 0.270 146 T C -0.490 174.408 174.700 0.330 0.000 0.926 146 T CA -0.038 62.238 62.100 0.293 0.000 1.112 146 T CB -0.733 68.268 68.868 0.222 0.000 0.926 146 T HN 0.783 nan 8.240 nan 0.000 0.612 147 D N 2.825 123.373 120.400 0.246 0.000 2.228 147 D HA 0.471 5.117 4.640 0.010 0.000 0.247 147 D C -2.557 173.864 176.300 0.203 0.000 0.995 147 D CA -2.567 51.548 54.000 0.192 0.000 0.903 147 D CB 0.669 41.523 40.800 0.091 0.000 1.205 147 D HN 0.126 nan 8.370 nan 0.000 0.459 148 P HA 0.293 nan 4.420 nan 0.000 0.291 148 P C 0.480 177.801 177.300 0.035 0.000 1.340 148 P CA -0.418 62.761 63.100 0.131 0.000 0.799 148 P CB 1.113 32.875 31.700 0.104 0.000 0.917 149 G N 4.918 113.742 108.800 0.040 0.000 2.527 149 G HA2 0.101 4.068 3.960 0.010 0.000 0.279 149 G HA3 0.101 4.068 3.960 0.010 0.000 0.279 149 G C -1.230 173.646 174.900 -0.040 0.000 1.374 149 G CA -0.688 44.417 45.100 0.009 0.000 1.053 149 G HN 0.380 nan 8.290 nan 0.000 0.539 150 P HA 0.135 nan 4.420 nan 0.000 0.249 150 P C 0.242 177.481 177.300 -0.101 0.000 1.229 150 P CA 0.680 63.735 63.100 -0.075 0.000 0.788 150 P CB 0.382 32.056 31.700 -0.043 0.000 1.072 151 K N -0.051 120.310 120.400 -0.065 0.000 2.208 151 K HA 0.268 4.594 4.320 0.010 0.000 0.247 151 K C -1.057 175.532 176.600 -0.018 0.000 0.953 151 K CA -0.899 55.371 56.287 -0.029 0.000 0.837 151 K CB 1.207 33.730 32.500 0.038 0.000 1.131 151 K HN -0.164 nan 8.250 nan 0.000 0.431 152 Y N 3.264 123.607 120.300 0.073 0.000 2.316 152 Y HA 0.173 4.730 4.550 0.011 0.000 0.331 152 Y C -1.266 174.694 175.900 0.101 0.000 1.083 152 Y CA -1.415 56.738 58.100 0.088 0.000 1.206 152 Y CB 0.897 39.401 38.460 0.072 0.000 1.195 152 Y HN 0.581 nan 8.280 nan 0.000 0.497 153 P HA 0.034 nan 4.420 nan 0.000 0.282 153 P C -0.864 176.558 177.300 0.203 0.000 1.286 153 P CA -0.512 62.759 63.100 0.285 0.000 0.777 153 P CB 0.616 32.528 31.700 0.355 0.000 1.184 154 S N -1.574 114.205 115.700 0.132 0.000 2.528 154 S HA 0.272 4.749 4.470 0.010 0.000 0.277 154 S C 1.616 176.266 174.600 0.082 0.000 1.297 154 S CA -0.082 58.149 58.200 0.051 0.000 1.052 154 S CB 0.437 63.612 63.200 -0.041 0.000 0.917 154 S HN 0.646 nan 8.310 nan 0.000 0.492 155 G N 2.392 111.226 108.800 0.057 0.000 2.450 155 G HA2 -0.088 3.878 3.960 0.010 0.000 0.220 155 G HA3 -0.088 3.878 3.960 0.010 0.000 0.220 155 G C 0.505 175.448 174.900 0.072 0.000 1.130 155 G CA 0.346 45.477 45.100 0.052 0.000 0.760 155 G HN 0.640 nan 8.290 nan 0.000 0.557 156 L N 0.036 121.310 121.223 0.086 0.000 2.464 156 L HA 0.555 4.901 4.340 0.010 0.000 0.264 156 L C 0.180 177.144 176.870 0.156 0.000 1.199 156 L CA -0.248 54.677 54.840 0.142 0.000 0.818 156 L CB 1.071 43.244 42.059 0.190 0.000 1.102 156 L HN 0.292 nan 8.230 nan 0.000 0.473 157 K N 3.252 123.715 120.400 0.105 0.000 2.587 157 K HA 0.516 4.843 4.320 0.010 0.000 0.276 157 K C -2.866 173.538 176.600 -0.326 0.000 0.956 157 K CA -1.462 54.749 56.287 -0.127 0.000 0.857 157 K CB 1.793 34.296 32.500 0.005 0.000 1.431 157 K HN 0.306 nan 8.250 nan 0.000 0.420 158 P HA -0.070 nan 4.420 nan 0.000 0.264 158 P C -0.515 176.651 177.300 -0.224 0.000 1.179 158 P CA 0.168 62.996 63.100 -0.453 0.000 0.763 158 P CB 0.492 31.808 31.700 -0.639 0.000 0.806 159 T N 3.150 117.649 114.554 -0.091 0.000 4.216 159 T HA 0.251 4.607 4.350 0.010 0.000 0.221 159 T C 1.362 175.992 174.700 -0.116 0.000 0.939 159 T CA 1.032 63.090 62.100 -0.070 0.000 1.218 159 T CB -1.970 66.885 68.868 -0.022 0.000 1.266 159 T HN 0.673 nan 8.240 nan 0.000 0.917 160 G N 3.304 112.011 108.800 -0.155 0.000 3.099 160 G HA2 -0.388 3.578 3.960 0.010 0.000 0.331 160 G HA3 -0.388 3.578 3.960 0.010 0.000 0.331 160 G C 0.550 175.295 174.900 -0.260 0.000 1.216 160 G CA 1.027 46.020 45.100 -0.179 0.000 0.977 160 G HN 0.782 nan 8.290 nan 0.000 0.600 161 Q N -0.408 119.280 119.800 -0.186 0.000 1.921 161 Q HA 0.200 4.547 4.340 0.010 0.000 0.192 161 Q C 0.435 176.333 176.000 -0.171 0.000 0.755 161 Q CA 0.845 56.536 55.803 -0.186 0.000 0.904 161 Q CB 0.455 29.110 28.738 -0.137 0.000 1.222 161 Q HN 0.812 nan 8.270 nan 0.000 0.417 162 N N -0.092 118.517 118.700 -0.151 0.000 2.924 162 N HA -0.132 4.614 4.740 0.010 0.000 0.246 162 N C -2.040 173.301 175.510 -0.281 0.000 1.120 162 N CA 0.963 53.891 53.050 -0.205 0.000 0.691 162 N CB -1.295 37.031 38.487 -0.267 0.000 1.036 162 N HN 0.358 nan 8.380 nan 0.000 0.557 163 Y N -1.639 118.634 120.300 -0.045 0.000 2.705 163 Y HA 0.681 5.237 4.550 0.010 0.000 0.332 163 Y C 1.021 176.907 175.900 -0.024 0.000 1.221 163 Y CA -0.746 57.336 58.100 -0.030 0.000 1.059 163 Y CB 1.542 39.983 38.460 -0.032 0.000 1.298 163 Y HN -0.034 nan 8.280 nan 0.000 0.459 164 G N -0.335 108.586 108.800 0.202 0.000 4.908 164 G HA2 0.312 4.278 3.960 0.010 0.000 0.267 164 G HA3 0.312 4.278 3.960 0.010 0.000 0.267 164 G C 0.060 174.964 174.900 0.007 0.000 0.958 164 G CA 0.318 45.462 45.100 0.075 0.000 0.743 164 G HN 0.556 nan 8.290 nan 0.000 0.410 165 S N 1.030 116.700 115.700 -0.049 0.000 2.702 165 S HA 0.102 4.579 4.470 0.010 0.000 0.166 165 S C 1.484 176.038 174.600 -0.077 0.000 1.143 165 S CA 0.324 58.470 58.200 -0.090 0.000 1.904 165 S CB -0.351 62.746 63.200 -0.171 0.000 0.492 165 S HN 0.283 nan 8.310 nan 0.000 0.431 166 K N 2.244 122.582 120.400 -0.102 0.000 2.878 166 K HA 0.099 4.426 4.320 0.010 0.000 0.242 166 K C 0.896 177.383 176.600 -0.188 0.000 0.985 166 K CA 0.700 56.909 56.287 -0.131 0.000 1.168 166 K CB -0.916 31.500 32.500 -0.141 0.000 0.993 166 K HN 0.600 nan 8.250 nan 0.000 0.476 167 T N -3.508 110.990 114.554 -0.094 0.000 3.081 167 T HA -0.049 4.307 4.350 0.010 0.000 0.250 167 T C 1.756 176.407 174.700 -0.082 0.000 1.100 167 T CA 0.292 62.376 62.100 -0.026 0.000 1.038 167 T CB 0.147 69.089 68.868 0.125 0.000 0.962 167 T HN 0.201 nan 8.240 nan 0.000 0.516 168 V N 1.536 121.390 119.914 -0.099 0.000 2.660 168 V HA -0.081 4.046 4.120 0.010 0.000 0.257 168 V C 2.595 178.620 176.094 -0.114 0.000 1.088 168 V CA 1.967 64.221 62.300 -0.077 0.000 1.106 168 V CB -1.383 30.404 31.823 -0.060 0.000 0.686 168 V HN 0.623 nan 8.190 nan 0.000 0.481 169 A N -1.250 121.418 122.820 -0.253 0.000 1.968 169 A HA -0.046 4.280 4.320 0.010 0.000 0.217 169 A C 1.923 179.336 177.584 -0.284 0.000 1.169 169 A CA 1.607 53.465 52.037 -0.299 0.000 0.638 169 A CB -0.730 17.981 19.000 -0.481 0.000 0.812 169 A HN 0.731 nan 8.150 nan 0.000 0.446 170 Y N -0.654 119.498 120.300 -0.246 0.000 2.516 170 Y HA 0.105 4.661 4.550 0.010 0.000 0.291 170 Y C 2.604 178.431 175.900 -0.122 0.000 1.131 170 Y CA 0.296 58.277 58.100 -0.197 0.000 1.281 170 Y CB -0.005 38.309 38.460 -0.244 0.000 1.013 170 Y HN 0.341 nan 8.280 nan 0.000 0.554 171 A N -0.777 122.067 122.820 0.041 0.000 2.119 171 A HA -0.093 4.234 4.320 0.010 0.000 0.217 171 A C 2.020 179.604 177.584 -0.001 0.000 1.153 171 A CA 1.464 53.509 52.037 0.012 0.000 0.692 171 A CB -0.458 18.544 19.000 0.004 0.000 0.799 171 A HN 0.279 nan 8.150 nan 0.000 0.458 172 S N -0.476 115.226 115.700 0.005 0.000 2.575 172 S HA 0.329 4.805 4.470 0.010 0.000 0.215 172 S C 0.266 174.821 174.600 -0.075 0.000 0.966 172 S CA -0.132 58.079 58.200 0.018 0.000 0.911 172 S CB -0.211 63.032 63.200 0.071 0.000 0.780 172 S HN 0.430 nan 8.310 nan 0.000 0.514 173 L N 3.163 124.304 121.223 -0.136 0.000 2.317 173 L HA 0.490 4.836 4.340 0.010 0.000 0.281 173 L C -2.188 174.490 176.870 -0.320 0.000 1.024 173 L CA -2.215 52.412 54.840 -0.355 0.000 0.810 173 L CB 1.165 43.159 42.059 -0.109 0.000 1.240 173 L HN -0.047 nan 8.230 nan 0.000 0.427 174 P HA 0.127 nan 4.420 nan 0.000 0.293 174 P C -0.635 176.625 177.300 -0.068 0.000 1.304 174 P CA -0.582 62.423 63.100 -0.159 0.000 0.767 174 P CB 0.630 32.278 31.700 -0.087 0.000 1.247 175 F N 1.268 121.172 119.950 -0.078 0.000 2.553 175 F HA 0.207 4.741 4.527 0.011 0.000 0.356 175 F C 0.026 175.799 175.800 -0.045 0.000 1.142 175 F CA 0.734 58.676 58.000 -0.096 0.000 1.322 175 F CB -0.061 38.903 39.000 -0.060 0.000 1.126 175 F HN 0.371 nan 8.300 nan 0.000 0.599 176 D N 4.703 124.331 120.400 -1.286 0.000 2.837 176 D HA 0.344 4.990 4.640 0.010 0.000 0.220 176 D C -2.695 172.920 176.300 -1.142 0.000 1.236 176 D CA -1.717 51.755 54.000 -0.879 0.000 0.838 176 D CB 1.992 42.633 40.800 -0.266 0.000 1.647 176 D HN 0.148 nan 8.370 nan 0.000 0.486 177 P HA -0.183 nan 4.420 nan 0.000 0.218 177 P C 1.007 178.161 177.300 -0.244 0.000 1.154 177 P CA 1.403 64.309 63.100 -0.323 0.000 0.872 177 P CB 0.199 31.800 31.700 -0.165 0.000 0.790 178 L N -2.605 118.389 121.223 -0.383 0.000 2.189 178 L HA -0.013 4.334 4.340 0.010 0.000 0.199 178 L C 2.340 179.113 176.870 -0.163 0.000 1.074 178 L CA 1.275 55.902 54.840 -0.356 0.000 0.783 178 L CB -1.820 39.718 42.059 -0.867 0.000 0.955 178 L HN -0.093 nan 8.230 nan 0.000 0.460 179 T N 1.179 115.722 114.554 -0.018 0.000 2.653 179 T HA -0.149 4.207 4.350 0.010 0.000 0.267 179 T C -0.779 173.821 174.700 -0.167 0.000 1.037 179 T CA 1.975 64.174 62.100 0.166 0.000 1.159 179 T CB -1.476 67.530 68.868 0.231 0.000 0.859 179 T HN 0.292 nan 8.240 nan 0.000 0.449 180 P HA 0.089 nan 4.420 nan 0.000 0.237 180 P C 0.458 177.201 177.300 -0.929 0.000 1.178 180 P CA 0.942 63.601 63.100 -0.735 0.000 0.766 180 P CB -0.197 30.934 31.700 -0.948 0.000 0.876 181 F N -1.709 118.155 119.950 -0.143 0.000 2.729 181 F HA 0.262 4.795 4.527 0.010 0.000 0.304 181 F C 1.930 177.676 175.800 -0.090 0.000 1.008 181 F CA 0.027 57.962 58.000 -0.108 0.000 1.188 181 F CB -0.037 38.904 39.000 -0.099 0.000 0.980 181 F HN -0.333 nan 8.300 nan 0.000 0.627 182 L N -0.475 120.802 121.223 0.091 0.000 2.728 182 L HA 0.225 4.571 4.340 0.010 0.000 0.238 182 L C 0.779 177.726 176.870 0.128 0.000 1.143 182 L CA 0.213 55.095 54.840 0.069 0.000 0.937 182 L CB 0.161 42.236 42.059 0.026 0.000 1.225 182 L HN 0.117 nan 8.230 nan 0.000 0.507 183 D N -0.907 119.557 120.400 0.107 0.000 3.118 183 D HA 0.054 4.700 4.640 0.010 0.000 0.222 183 D C 0.815 177.099 176.300 -0.028 0.000 1.470 183 D CA 0.355 54.456 54.000 0.167 0.000 1.347 183 D CB 0.535 41.522 40.800 0.312 0.000 1.221 183 D HN 0.077 nan 8.370 nan 0.000 0.326 184 Q N -0.133 119.514 119.800 -0.255 0.000 2.370 184 Q HA 0.598 4.944 4.340 0.010 0.000 0.186 184 Q C -0.509 175.383 176.000 -0.181 0.000 1.093 184 Q CA -0.173 55.414 55.803 -0.359 0.000 1.142 184 Q CB 0.857 29.249 28.738 -0.577 0.000 1.175 184 Q HN 0.214 nan 8.270 nan 0.000 0.625 185 A N 1.199 123.931 122.820 -0.148 0.000 2.959 185 A HA 0.285 4.611 4.320 0.010 0.000 0.280 185 A C -0.823 176.722 177.584 -0.064 0.000 0.953 185 A CA -0.464 51.534 52.037 -0.066 0.000 1.047 185 A CB -0.335 18.663 19.000 -0.003 0.000 1.147 185 A HN 0.665 nan 8.150 nan 0.000 0.489 186 N N 0.637 119.251 118.700 -0.143 0.000 2.371 186 N HA 0.279 5.026 4.740 0.010 0.000 0.243 186 N C 0.163 175.775 175.510 0.169 0.000 1.287 186 N CA 0.025 53.032 53.050 -0.072 0.000 0.911 186 N CB 0.390 38.720 38.487 -0.262 0.000 1.142 186 N HN 0.393 nan 8.380 nan 0.000 0.451 187 E N 0.744 121.054 120.200 0.183 0.000 2.324 187 E HA 0.081 4.438 4.350 0.010 0.000 0.271 187 E C 0.187 176.967 176.600 0.301 0.000 1.028 187 E CA 0.379 56.904 56.400 0.208 0.000 0.890 187 E CB 0.240 30.026 29.700 0.144 0.000 1.004 187 E HN 0.461 nan 8.360 nan 0.000 0.431 188 I N 3.356 124.040 120.570 0.190 0.000 2.703 188 I HA 0.020 4.196 4.170 0.010 0.000 0.259 188 I C 0.890 177.028 176.117 0.036 0.000 1.151 188 I CA 0.104 61.420 61.300 0.026 0.000 1.470 188 I CB 0.054 38.020 38.000 -0.057 0.000 1.112 188 I HN 0.255 nan 8.210 nan 0.000 0.437 189 R N 2.253 122.807 120.500 0.090 0.000 2.537 189 R HA 0.083 4.429 4.340 0.010 0.000 0.280 189 R C 0.727 177.064 176.300 0.062 0.000 1.058 189 R CA 0.281 56.429 56.100 0.081 0.000 1.057 189 R CB 0.822 31.198 30.300 0.127 0.000 0.973 189 R HN 0.327 nan 8.270 nan 0.000 0.438 190 I N -2.552 118.034 120.570 0.026 0.000 4.916 190 I HA 0.098 4.274 4.170 0.010 0.000 0.335 190 I C 0.032 176.151 176.117 0.003 0.000 1.274 190 I CA -0.003 61.305 61.300 0.012 0.000 1.365 190 I CB -0.118 37.871 38.000 -0.018 0.000 1.395 190 I HN 0.214 nan 8.210 nan 0.000 0.485 191 T N 3.485 118.042 114.554 0.005 0.000 2.916 191 T HA 0.498 4.854 4.350 0.010 0.000 0.303 191 T C 0.672 175.386 174.700 0.024 0.000 1.025 191 T CA 0.404 62.510 62.100 0.009 0.000 1.142 191 T CB 1.213 70.092 68.868 0.019 0.000 0.947 191 T HN 0.475 nan 8.240 nan 0.000 0.544 192 G N 1.415 110.224 108.800 0.016 0.000 2.476 192 G HA2 0.240 4.206 3.960 0.010 0.000 0.286 192 G HA3 0.240 4.206 3.960 0.010 0.000 0.286 192 G C 0.619 175.535 174.900 0.026 0.000 1.177 192 G CA -0.791 44.321 45.100 0.021 0.000 0.870 192 G HN 0.739 nan 8.290 nan 0.000 0.528 193 N N -0.046 118.672 118.700 0.030 0.000 2.236 193 N HA 0.162 4.908 4.740 0.010 0.000 0.196 193 N C 0.419 175.942 175.510 0.021 0.000 1.114 193 N CA 0.109 53.178 53.050 0.032 0.000 0.859 193 N CB 1.155 39.666 38.487 0.040 0.000 0.982 193 N HN 0.520 nan 8.380 nan 0.000 0.493 194 A N -0.043 122.786 122.820 0.016 0.000 2.365 194 A HA 0.751 5.077 4.320 0.010 0.000 0.318 194 A C 0.848 178.435 177.584 0.005 0.000 1.091 194 A CA -0.491 51.552 52.037 0.010 0.000 0.763 194 A CB 1.414 20.419 19.000 0.009 0.000 1.248 194 A HN 0.077 nan 8.150 nan 0.000 0.442 195 A N 2.051 124.873 122.820 0.003 0.000 1.855 195 A HA 0.225 4.552 4.320 0.010 0.000 0.215 195 A C 0.997 178.579 177.584 -0.003 0.000 1.191 195 A CA 0.882 52.918 52.037 -0.001 0.000 0.613 195 A CB -0.753 18.246 19.000 -0.002 0.000 0.829 195 A HN 0.745 nan 8.150 nan 0.000 0.442 196 L N -0.891 120.331 121.223 -0.002 0.000 2.466 196 L HA 0.480 4.826 4.340 0.010 0.000 0.257 196 L C 0.725 177.594 176.870 -0.003 0.000 1.189 196 L CA -0.319 54.519 54.840 -0.003 0.000 0.813 196 L CB 0.636 42.694 42.059 -0.002 0.000 1.118 196 L HN 0.365 nan 8.230 nan 0.000 0.471 197 A N -0.089 122.729 122.820 -0.004 0.000 2.263 197 A HA 0.744 5.070 4.320 0.010 0.000 0.318 197 A C 0.684 178.266 177.584 -0.003 0.000 1.111 197 A CA 0.193 52.227 52.037 -0.004 0.000 0.901 197 A CB 1.083 20.078 19.000 -0.008 0.000 1.280 197 A HN 0.979 nan 8.150 nan 0.000 0.503 198 G N -1.663 107.135 108.800 -0.003 0.000 2.175 198 G HA2 -0.018 3.948 3.960 0.010 0.000 0.182 198 G HA3 -0.018 3.948 3.960 0.010 0.000 0.182 198 G C 0.382 175.282 174.900 0.000 0.000 1.003 198 G CA 0.826 45.925 45.100 -0.002 0.000 0.666 198 G HN 1.906 nan 8.290 nan 0.000 0.506 199 S N -0.482 115.219 115.700 0.002 0.000 3.101 199 S HA 0.347 4.823 4.470 0.010 0.000 0.252 199 S C -0.326 174.278 174.600 0.007 0.000 0.920 199 S CA 0.508 58.712 58.200 0.005 0.000 1.158 199 S CB -0.456 62.748 63.200 0.007 0.000 1.125 199 S HN 0.712 nan 8.310 nan 0.000 0.608 200 N N 1.679 120.382 118.700 0.005 0.000 2.558 200 N HA 0.397 5.143 4.740 0.010 0.000 0.285 200 N C -2.052 173.459 175.510 0.002 0.000 1.112 200 N CA -1.354 51.700 53.050 0.007 0.000 0.857 200 N CB 1.584 40.075 38.487 0.006 0.000 1.376 200 N HN 0.111 nan 8.380 nan 0.000 0.526 201 P HA 0.177 nan 4.420 nan 0.000 0.255 201 P C 0.072 177.373 177.300 0.001 0.000 1.248 201 P CA 0.018 63.120 63.100 0.003 0.000 0.807 201 P CB 0.216 31.922 31.700 0.009 0.000 1.150 202 A N 1.410 124.233 122.820 0.005 0.000 2.565 202 A HA 0.309 4.635 4.320 0.010 0.000 0.237 202 A C 0.893 178.459 177.584 -0.029 0.000 1.053 202 A CA 0.174 52.213 52.037 0.003 0.000 0.755 202 A CB -0.186 18.818 19.000 0.007 0.000 0.980 202 A HN 0.441 nan 8.150 nan 0.000 0.506 203 S N 2.573 118.241 115.700 -0.053 0.000 2.693 203 S HA 0.469 4.946 4.470 0.010 0.000 0.276 203 S C 1.057 175.566 174.600 -0.152 0.000 1.192 203 S CA -0.814 57.324 58.200 -0.103 0.000 0.994 203 S CB 0.848 63.968 63.200 -0.133 0.000 1.012 203 S HN 0.642 nan 8.310 nan 0.000 0.550 204 L N 0.233 121.357 121.223 -0.165 0.000 2.141 204 L HA -0.011 4.335 4.340 0.010 0.000 0.209 204 L C 2.378 179.073 176.870 -0.292 0.000 1.094 204 L CA 1.724 56.455 54.840 -0.181 0.000 0.763 204 L CB -0.892 41.080 42.059 -0.145 0.000 0.908 204 L HN 0.817 nan 8.230 nan 0.000 0.437 205 K N 0.276 120.431 120.400 -0.408 0.000 2.063 205 K HA -0.207 4.119 4.320 0.010 0.000 0.208 205 K C 2.088 178.064 176.600 -1.040 0.000 1.048 205 K CA 1.490 57.320 56.287 -0.760 0.000 0.928 205 K CB -0.102 31.899 32.500 -0.831 0.000 0.713 205 K HN 0.351 nan 8.250 nan 0.000 0.442 206 Q N -0.958 118.469 119.800 -0.623 0.000 2.167 206 Q HA -0.065 4.282 4.340 0.010 0.000 0.202 206 Q C 2.002 177.943 176.000 -0.098 0.000 0.970 206 Q CA 1.325 56.995 55.803 -0.222 0.000 0.855 206 Q CB -0.151 28.593 28.738 0.010 0.000 0.911 206 Q HN 0.401 nan 8.270 nan 0.000 0.438 207 A N 1.500 124.222 122.820 -0.163 0.000 1.877 207 A HA -0.245 4.082 4.320 0.010 0.000 0.216 207 A C 1.829 179.370 177.584 -0.073 0.000 1.186 207 A CA 1.583 53.550 52.037 -0.116 0.000 0.620 207 A CB -0.420 18.499 19.000 -0.135 0.000 0.822 207 A HN 0.358 nan 8.150 nan 0.000 0.443 208 E N -1.125 118.997 120.200 -0.130 0.000 2.110 208 E HA -0.216 4.141 4.350 0.010 0.000 0.193 208 E C 1.845 178.508 176.600 0.105 0.000 0.988 208 E CA 1.141 57.524 56.400 -0.027 0.000 0.804 208 E CB -0.240 29.366 29.700 -0.157 0.000 0.745 208 E HN 0.843 nan 8.360 nan 0.000 0.458 209 W N 1.096 122.428 121.300 0.053 0.000 2.358 209 W HA -0.071 4.595 4.660 0.010 0.000 0.303 209 W C 2.338 178.817 176.519 -0.066 0.000 1.208 209 W CA 1.007 58.430 57.345 0.129 0.000 1.274 209 W CB -1.174 28.480 29.460 0.322 0.000 1.138 209 W HN 0.054 nan 8.180 nan 0.000 0.515 210 T N 0.243 114.846 114.554 0.083 0.000 2.867 210 T HA -0.165 4.191 4.350 0.010 0.000 0.268 210 T C 1.678 176.342 174.700 -0.060 0.000 1.057 210 T CA 1.125 63.127 62.100 -0.162 0.000 1.136 210 T CB -0.582 68.197 68.868 -0.149 0.000 0.874 210 T HN 0.098 nan 8.240 nan 0.000 0.466 211 F N 1.375 121.224 119.950 -0.168 0.000 2.146 211 F HA 0.003 4.536 4.527 0.011 0.000 0.298 211 F C 2.451 178.182 175.800 -0.115 0.000 1.096 211 F CA 0.728 58.615 58.000 -0.187 0.000 1.275 211 F CB -0.277 38.622 39.000 -0.168 0.000 1.008 211 F HN 0.226 nan 8.300 nan 0.000 0.480 212 G N 1.123 109.901 108.800 -0.036 0.000 2.459 212 G HA2 -0.348 3.619 3.960 0.010 0.000 0.217 212 G HA3 -0.348 3.619 3.960 0.010 0.000 0.217 212 G C 1.433 176.272 174.900 -0.102 0.000 1.183 212 G CA 0.993 46.028 45.100 -0.108 0.000 0.776 212 G HN 0.409 nan 8.290 nan 0.000 0.552 213 L N 0.412 121.585 121.223 -0.084 0.000 2.013 213 L HA -0.107 4.239 4.340 0.010 0.000 0.212 213 L C 2.652 179.434 176.870 -0.147 0.000 1.073 213 L CA 2.028 56.776 54.840 -0.153 0.000 0.753 213 L CB -0.396 41.468 42.059 -0.324 0.000 0.890 213 L HN 0.129 nan 8.230 nan 0.000 0.432 214 M N -1.295 118.232 119.600 -0.121 0.000 2.213 214 M HA -0.206 4.280 4.480 0.010 0.000 0.263 214 M C 2.310 178.569 176.300 -0.068 0.000 1.062 214 M CA 1.730 56.986 55.300 -0.073 0.000 1.105 214 M CB -0.924 31.658 32.600 -0.031 0.000 1.385 214 M HN 0.426 nan 8.290 nan 0.000 0.417 215 M N -0.797 118.735 119.600 -0.113 0.000 2.229 215 M HA -0.184 4.303 4.480 0.010 0.000 0.264 215 M C 1.853 178.078 176.300 -0.125 0.000 1.063 215 M CA 1.086 56.305 55.300 -0.135 0.000 1.114 215 M CB -0.653 31.794 32.600 -0.255 0.000 1.387 215 M HN 0.361 nan 8.290 nan 0.000 0.420 216 N N 0.937 119.553 118.700 -0.140 0.000 2.080 216 N HA -0.098 4.649 4.740 0.010 0.000 0.189 216 N C 1.746 177.164 175.510 -0.155 0.000 1.036 216 N CA 1.353 54.312 53.050 -0.152 0.000 0.846 216 N CB -0.078 38.300 38.487 -0.181 0.000 1.015 216 N HN 0.322 nan 8.380 nan 0.000 0.423 217 I N 1.071 121.550 120.570 -0.151 0.000 2.163 217 I HA -0.270 3.907 4.170 0.010 0.000 0.243 217 I C 2.256 178.283 176.117 -0.150 0.000 1.085 217 I CA 0.957 62.161 61.300 -0.161 0.000 1.347 217 I CB -0.340 37.577 38.000 -0.139 0.000 1.044 217 I HN 0.068 nan 8.210 nan 0.000 0.408 218 S N 0.410 116.048 115.700 -0.103 0.000 2.348 218 S HA -0.209 4.267 4.470 0.010 0.000 0.221 218 S C 1.663 176.208 174.600 -0.091 0.000 1.033 218 S CA 1.502 59.655 58.200 -0.077 0.000 1.010 218 S CB -0.375 62.806 63.200 -0.032 0.000 0.891 218 S HN 0.429 nan 8.310 nan 0.000 0.442 219 D N 1.353 121.697 120.400 -0.094 0.000 2.117 219 D HA -0.027 4.619 4.640 0.010 0.000 0.197 219 D C 2.154 178.380 176.300 -0.123 0.000 0.987 219 D CA 0.990 54.934 54.000 -0.092 0.000 0.829 219 D CB -0.392 40.355 40.800 -0.089 0.000 0.961 219 D HN 0.281 nan 8.370 nan 0.000 0.460 220 S N 0.048 115.654 115.700 -0.156 0.000 2.399 220 S HA -0.099 4.377 4.470 0.010 0.000 0.231 220 S C 1.760 176.240 174.600 -0.199 0.000 1.022 220 S CA 0.546 58.632 58.200 -0.191 0.000 0.983 220 S CB 0.060 63.132 63.200 -0.214 0.000 0.803 220 S HN 0.145 nan 8.310 nan 0.000 0.480 221 L N 0.446 121.545 121.223 -0.207 0.000 2.567 221 L HA 0.332 4.678 4.340 0.010 0.000 0.225 221 L C 1.419 178.218 176.870 -0.118 0.000 1.119 221 L CA 0.519 55.243 54.840 -0.193 0.000 0.871 221 L CB -0.660 41.258 42.059 -0.235 0.000 1.036 221 L HN 0.395 nan 8.230 nan 0.000 0.459 222 G N 0.417 109.155 108.800 -0.102 0.000 2.272 222 G HA2 -0.152 3.814 3.960 0.010 0.000 0.280 222 G HA3 -0.152 3.814 3.960 0.010 0.000 0.280 222 G C 0.114 174.987 174.900 -0.044 0.000 1.067 222 G CA 0.467 45.526 45.100 -0.067 0.000 0.902 222 G HN 0.423 nan 8.290 nan 0.000 0.500 223 V N -3.524 116.364 119.914 -0.043 0.000 3.105 223 V HA 1.079 5.206 4.120 0.010 0.000 0.311 223 V C 0.663 176.748 176.094 -0.015 0.000 1.287 223 V CA -0.219 62.065 62.300 -0.026 0.000 1.066 223 V CB 1.546 33.348 31.823 -0.035 0.000 1.105 223 V HN 1.436 nan 8.190 nan 0.000 0.462 224 G N -1.842 106.951 108.800 -0.011 0.000 2.644 224 G HA2 0.465 4.431 3.960 0.010 0.000 0.307 224 G HA3 0.465 4.431 3.960 0.010 0.000 0.307 224 G C 0.576 175.500 174.900 0.040 0.000 1.250 224 G CA 0.039 45.144 45.100 0.008 0.000 0.996 224 G HN 1.196 nan 8.290 nan 0.000 0.489 225 C N -0.220 119.137 119.300 0.094 0.000 2.409 225 C HA -0.053 4.413 4.460 0.010 0.000 0.288 225 C C 2.903 177.995 174.990 0.170 0.000 1.395 225 C CA 1.357 60.489 59.018 0.190 0.000 1.792 225 C CB -1.477 26.430 27.740 0.278 0.000 1.847 225 C HN 0.854 nan 8.230 nan 0.000 0.534 226 T N -2.135 112.457 114.554 0.064 0.000 3.148 226 T HA -0.025 4.331 4.350 0.010 0.000 0.253 226 T C 1.558 176.256 174.700 -0.002 0.000 1.134 226 T CA 1.179 63.290 62.100 0.019 0.000 1.051 226 T CB -0.298 68.551 68.868 -0.032 0.000 0.959 226 T HN 0.461 nan 8.240 nan 0.000 0.525 227 S N -0.653 115.046 115.700 -0.001 0.000 2.428 227 S HA -0.008 4.468 4.470 0.010 0.000 0.230 227 S C 1.622 176.199 174.600 -0.039 0.000 1.014 227 S CA 0.806 58.995 58.200 -0.018 0.000 0.957 227 S CB -0.463 62.725 63.200 -0.020 0.000 0.784 227 S HN 0.799 nan 8.310 nan 0.000 0.499 228 C N -0.341 118.917 119.300 -0.070 0.000 3.480 228 C HA 0.483 4.950 4.460 0.010 0.000 0.480 228 C C 0.775 175.579 174.990 -0.310 0.000 1.410 228 C CA -0.770 58.128 59.018 -0.200 0.000 2.172 228 C CB -0.572 26.985 27.740 -0.305 0.000 3.162 228 C HN 0.517 nan 8.230 nan 0.000 0.635 229 H N 0.926 119.970 119.070 -0.043 0.000 2.810 229 H HA 0.373 4.935 4.556 0.010 0.000 0.316 229 H C -0.751 174.495 175.328 -0.137 0.000 1.426 229 H CA -0.105 55.891 56.048 -0.086 0.000 1.413 229 H CB 0.849 30.608 29.762 -0.006 0.000 1.874 229 H HN 0.099 nan 8.280 nan 0.000 0.737 230 N N 1.080 119.747 118.700 -0.055 0.000 2.617 230 N HA -0.016 4.731 4.740 0.010 0.000 0.263 230 N C 0.497 175.784 175.510 -0.371 0.000 1.074 230 N CA -0.071 52.888 53.050 -0.151 0.000 0.841 230 N CB 0.876 39.299 38.487 -0.107 0.000 1.221 230 N HN 0.701 nan 8.380 nan 0.000 0.529 231 T N 0.533 114.760 114.554 -0.544 0.000 3.026 231 T HA -0.219 4.137 4.350 0.010 0.000 0.271 231 T C 1.551 175.767 174.700 -0.807 0.000 1.149 231 T CA 1.075 62.498 62.100 -1.128 0.000 1.088 231 T CB -0.252 68.156 68.868 -0.766 0.000 0.857 231 T HN 0.677 nan 8.240 nan 0.000 0.551 232 R N 1.287 121.530 120.500 -0.428 0.000 2.236 232 R HA 0.430 4.777 4.340 0.010 0.000 0.208 232 R C 0.825 176.980 176.300 -0.242 0.000 1.036 232 R CA 0.705 56.646 56.100 -0.264 0.000 1.001 232 R CB 0.105 30.313 30.300 -0.154 0.000 0.896 232 R HN 0.379 nan 8.270 nan 0.000 0.464 233 A N 0.423 123.063 122.820 -0.299 0.000 2.768 233 A HA 0.391 4.717 4.320 0.010 0.000 0.298 233 A C -0.406 177.072 177.584 -0.177 0.000 1.159 233 A CA -0.756 51.177 52.037 -0.173 0.000 0.783 233 A CB -0.041 18.901 19.000 -0.096 0.000 1.333 233 A HN 0.242 nan 8.150 nan 0.000 0.412 234 F N 1.103 120.962 119.950 -0.151 0.000 2.216 234 F HA -0.181 4.352 4.527 0.010 0.000 0.300 234 F C 2.293 178.013 175.800 -0.133 0.000 1.085 234 F CA 2.251 60.108 58.000 -0.238 0.000 1.326 234 F CB 0.085 38.837 39.000 -0.412 0.000 1.027 234 F HN 0.786 nan 8.300 nan 0.000 0.497 235 N N -1.345 117.391 118.700 0.059 0.000 2.463 235 N HA -0.113 4.633 4.740 0.010 0.000 0.181 235 N C 0.207 175.668 175.510 -0.082 0.000 1.078 235 N CA 0.223 53.265 53.050 -0.013 0.000 0.902 235 N CB -0.208 38.303 38.487 0.040 0.000 0.970 235 N HN -0.029 nan 8.380 nan 0.000 0.451 236 D N 0.002 120.367 120.400 -0.058 0.000 2.344 236 D HA -0.021 4.625 4.640 0.010 0.000 0.253 236 D C -0.197 176.062 176.300 -0.068 0.000 1.255 236 D CA -0.373 53.614 54.000 -0.021 0.000 0.894 236 D CB 0.227 41.022 40.800 -0.008 0.000 1.067 236 D HN 0.302 nan 8.370 nan 0.000 0.492 237 W N 1.695 123.002 121.300 0.011 0.000 2.425 237 W HA -0.131 4.535 4.660 0.010 0.000 0.277 237 W C 2.594 179.100 176.519 -0.022 0.000 1.231 237 W CA 1.211 58.547 57.345 -0.015 0.000 1.248 237 W CB -0.212 29.219 29.460 -0.048 0.000 1.117 237 W HN 0.484 nan 8.180 nan 0.000 0.568 238 T N -2.633 112.024 114.554 0.171 0.000 2.995 238 T HA -0.132 4.224 4.350 0.010 0.000 0.269 238 T C 1.428 176.155 174.700 0.045 0.000 1.091 238 T CA 1.008 63.165 62.100 0.094 0.000 1.128 238 T CB -0.207 68.697 68.868 0.061 0.000 0.891 238 T HN 0.237 nan 8.240 nan 0.000 0.492 239 Q N 0.934 120.746 119.800 0.020 0.000 2.319 239 Q HA 0.275 4.621 4.340 0.010 0.000 0.202 239 Q C 0.375 176.360 176.000 -0.025 0.000 0.896 239 Q CA -0.176 55.620 55.803 -0.011 0.000 0.942 239 Q CB 0.530 29.249 28.738 -0.030 0.000 1.083 239 Q HN 0.491 nan 8.270 nan 0.000 0.510 240 S N 0.850 116.531 115.700 -0.032 0.000 2.713 240 S HA 0.326 4.802 4.470 0.010 0.000 0.277 240 S C 0.383 174.964 174.600 -0.031 0.000 1.168 240 S CA -0.646 57.507 58.200 -0.078 0.000 0.994 240 S CB 1.228 64.305 63.200 -0.206 0.000 1.054 240 S HN 0.305 nan 8.310 nan 0.000 0.555 241 T N -0.995 113.526 114.554 -0.054 0.000 2.929 241 T HA 0.410 4.766 4.350 0.010 0.000 0.284 241 T C -2.323 172.391 174.700 0.025 0.000 1.014 241 T CA -2.134 59.962 62.100 -0.007 0.000 1.051 241 T CB 1.134 69.994 68.868 -0.014 0.000 1.028 241 T HN 0.259 nan 8.240 nan 0.000 0.485 242 P HA -0.046 nan 4.420 nan 0.000 0.234 242 P C 0.860 178.219 177.300 0.099 0.000 1.162 242 P CA 0.658 63.812 63.100 0.090 0.000 0.759 242 P CB 0.093 31.842 31.700 0.081 0.000 0.813 243 K N -0.279 120.156 120.400 0.059 0.000 2.243 243 K HA 0.004 4.331 4.320 0.010 0.000 0.201 243 K C 2.141 178.769 176.600 0.046 0.000 1.051 243 K CA 0.356 56.677 56.287 0.055 0.000 0.970 243 K CB -0.211 32.298 32.500 0.016 0.000 0.755 243 K HN 0.180 nan 8.250 nan 0.000 0.465 244 R N 1.058 121.561 120.500 0.005 0.000 2.092 244 R HA -0.072 4.274 4.340 0.010 0.000 0.231 244 R C 1.823 178.267 176.300 0.240 0.000 1.119 244 R CA 1.559 57.638 56.100 -0.036 0.000 0.970 244 R CB -0.082 30.047 30.300 -0.286 0.000 0.864 244 R HN 0.059 nan 8.270 nan 0.000 0.440 245 T N 0.004 114.755 114.554 0.329 0.000 2.652 245 T HA -0.134 4.222 4.350 0.010 0.000 0.267 245 T C 1.733 176.611 174.700 0.297 0.000 1.039 245 T CA 2.043 64.336 62.100 0.322 0.000 1.153 245 T CB -0.450 68.539 68.868 0.203 0.000 0.863 245 T HN 0.344 nan 8.240 nan 0.000 0.428 246 T N 2.000 116.724 114.554 0.284 0.000 2.759 246 T HA -0.081 4.275 4.350 0.010 0.000 0.269 246 T C 2.313 177.134 174.700 0.200 0.000 1.042 246 T CA 1.230 63.514 62.100 0.307 0.000 1.140 246 T CB -0.536 68.476 68.868 0.240 0.000 0.864 246 T HN 0.444 nan 8.240 nan 0.000 0.455 247 A N -0.109 122.789 122.820 0.130 0.000 2.015 247 A HA -0.046 4.280 4.320 0.010 0.000 0.219 247 A C 1.991 179.627 177.584 0.086 0.000 1.163 247 A CA 1.107 53.159 52.037 0.026 0.000 0.646 247 A CB -0.954 18.042 19.000 -0.006 0.000 0.806 247 A HN 0.716 nan 8.150 nan 0.000 0.448 248 W N -0.479 120.821 121.300 0.001 0.000 2.354 248 W HA -0.217 4.449 4.660 0.010 0.000 0.315 248 W C 1.885 178.371 176.519 -0.056 0.000 1.206 248 W CA 2.035 59.365 57.345 -0.025 0.000 1.290 248 W CB -0.400 29.028 29.460 -0.053 0.000 1.152 248 W HN 0.435 nan 8.180 nan 0.000 0.489 249 Y N 0.070 120.683 120.300 0.522 0.000 2.421 249 Y HA -0.155 4.401 4.550 0.010 0.000 0.292 249 Y C 2.487 178.435 175.900 0.080 0.000 1.136 249 Y CA 0.994 59.349 58.100 0.425 0.000 1.255 249 Y CB -0.776 38.001 38.460 0.528 0.000 0.991 249 Y HN 0.059 nan 8.280 nan 0.000 0.552 250 A N 0.246 123.039 122.820 -0.045 0.000 1.929 250 A HA -0.120 4.206 4.320 0.010 0.000 0.216 250 A C 2.110 179.558 177.584 -0.227 0.000 1.176 250 A CA 1.226 53.018 52.037 -0.408 0.000 0.628 250 A CB -0.802 17.803 19.000 -0.658 0.000 0.816 250 A HN 0.479 nan 8.150 nan 0.000 0.444 251 I N -1.051 119.399 120.570 -0.199 0.000 2.286 251 I HA -0.252 3.925 4.170 0.010 0.000 0.248 251 I C 2.717 178.718 176.117 -0.194 0.000 1.115 251 I CA 1.275 62.456 61.300 -0.200 0.000 1.392 251 I CB -0.223 37.635 38.000 -0.236 0.000 1.065 251 I HN 0.183 nan 8.210 nan 0.000 0.418 252 R N -0.334 120.035 120.500 -0.218 0.000 2.073 252 R HA -0.140 4.207 4.340 0.010 0.000 0.229 252 R C 2.348 178.515 176.300 -0.222 0.000 1.120 252 R CA 1.045 57.080 56.100 -0.108 0.000 0.967 252 R CB -0.994 29.353 30.300 0.078 0.000 0.862 252 R HN 0.318 nan 8.270 nan 0.000 0.436 253 H N 0.258 118.856 119.070 -0.787 0.000 2.353 253 H HA -0.046 4.517 4.556 0.011 0.000 0.298 253 H C 1.613 176.575 175.328 -0.610 0.000 1.103 253 H CA 1.728 56.942 56.048 -1.390 0.000 1.293 253 H CB -0.181 28.931 29.762 -1.083 0.000 1.372 253 H HN -0.022 nan 8.280 nan 0.000 0.501 254 V N 0.482 120.230 119.914 -0.275 0.000 2.809 254 V HA -0.117 4.010 4.120 0.010 0.000 0.256 254 V C 2.585 178.658 176.094 -0.035 0.000 1.080 254 V CA 1.560 63.753 62.300 -0.177 0.000 1.102 254 V CB -0.347 31.402 31.823 -0.123 0.000 0.705 254 V HN 0.313 nan 8.190 nan 0.000 0.475 255 R N -0.091 120.398 120.500 -0.020 0.000 2.119 255 R HA -0.122 4.225 4.340 0.010 0.000 0.222 255 R C 2.044 178.429 176.300 0.141 0.000 1.088 255 R CA 1.559 57.701 56.100 0.069 0.000 0.984 255 R CB -0.217 30.113 30.300 0.050 0.000 0.884 255 R HN 0.535 nan 8.270 nan 0.000 0.447 256 D N 0.301 120.788 120.400 0.145 0.000 2.183 256 D HA -0.052 4.594 4.640 0.010 0.000 0.203 256 D C 1.640 178.134 176.300 0.323 0.000 0.969 256 D CA 0.819 54.990 54.000 0.286 0.000 0.842 256 D CB 0.188 41.239 40.800 0.419 0.000 0.957 256 D HN 0.108 nan 8.370 nan 0.000 0.484 257 I N 0.259 120.909 120.570 0.133 0.000 2.163 257 I HA -0.220 3.957 4.170 0.010 0.000 0.240 257 I C 2.001 178.253 176.117 0.224 0.000 1.081 257 I CA 0.725 62.062 61.300 0.061 0.000 1.353 257 I CB -0.276 37.650 38.000 -0.123 0.000 1.054 257 I HN 0.047 nan 8.210 nan 0.000 0.407 258 N N 0.375 119.195 118.700 0.200 0.000 2.188 258 N HA -0.168 4.578 4.740 0.010 0.000 0.184 258 N C 1.848 177.621 175.510 0.439 0.000 1.018 258 N CA 1.141 54.358 53.050 0.279 0.000 0.858 258 N CB -0.189 38.485 38.487 0.312 0.000 0.989 258 N HN 0.417 nan 8.380 nan 0.000 0.426 259 Q N 0.269 120.288 119.800 0.365 0.000 2.096 259 Q HA 0.092 4.438 4.340 0.010 0.000 0.197 259 Q C 0.422 176.573 176.000 0.252 0.000 0.964 259 Q CA 0.825 56.816 55.803 0.313 0.000 0.838 259 Q CB 0.009 28.877 28.738 0.216 0.000 0.906 259 Q HN 0.492 nan 8.270 nan 0.000 0.444 260 N N -1.126 117.732 118.700 0.262 0.000 2.214 260 N HA 0.072 4.818 4.740 0.010 0.000 0.214 260 N C 0.212 175.656 175.510 -0.110 0.000 1.132 260 N CA 0.239 53.335 53.050 0.077 0.000 0.856 260 N CB 0.535 39.033 38.487 0.020 0.000 1.020 260 N HN 0.249 nan 8.380 nan 0.000 0.509 261 Y N -0.481 119.896 120.300 0.128 0.000 2.640 261 Y HA 0.331 4.888 4.550 0.011 0.000 0.274 261 Y C 1.803 177.738 175.900 0.058 0.000 1.164 261 Y CA -0.266 57.890 58.100 0.093 0.000 1.189 261 Y CB 0.546 39.059 38.460 0.088 0.000 1.333 261 Y HN -0.124 nan 8.280 nan 0.000 0.494 262 I N -1.830 118.861 120.570 0.202 0.000 2.685 262 I HA -0.082 4.094 4.170 0.010 0.000 0.251 262 I C 1.677 177.774 176.117 -0.034 0.000 1.102 262 I CA 0.845 62.158 61.300 0.022 0.000 1.442 262 I CB -1.299 36.636 38.000 -0.109 0.000 1.194 262 I HN 0.265 nan 8.210 nan 0.000 0.448 263 W N 2.166 123.460 121.300 -0.010 0.000 2.321 263 W HA -0.147 4.520 4.660 0.012 0.000 0.306 263 W C -0.390 176.093 176.519 -0.060 0.000 1.217 263 W CA 1.492 58.801 57.345 -0.059 0.000 1.257 263 W CB -2.017 27.398 29.460 -0.075 0.000 1.145 263 W HN 0.150 nan 8.180 nan 0.000 0.509 264 P HA -0.150 nan 4.420 nan 0.000 0.220 264 P C 1.177 178.507 177.300 0.050 0.000 1.148 264 P CA 1.448 64.603 63.100 0.091 0.000 0.803 264 P CB -0.185 31.543 31.700 0.046 0.000 0.782 265 L N -1.246 119.998 121.223 0.036 0.000 2.610 265 L HA 0.021 4.367 4.340 0.010 0.000 0.232 265 L C 1.923 178.779 176.870 -0.024 0.000 1.149 265 L CA 0.279 55.127 54.840 0.014 0.000 0.872 265 L CB -0.839 41.234 42.059 0.023 0.000 0.992 265 L HN -0.020 nan 8.230 nan 0.000 0.447 266 N N 0.688 119.370 118.700 -0.030 0.000 2.289 266 N HA -0.205 4.541 4.740 0.010 0.000 0.184 266 N C 1.373 176.847 175.510 -0.060 0.000 1.016 266 N CA 1.258 54.261 53.050 -0.077 0.000 0.872 266 N CB 0.050 38.513 38.487 -0.040 0.000 0.973 266 N HN 0.335 nan 8.380 nan 0.000 0.433 267 D N -0.832 119.552 120.400 -0.027 0.000 2.234 267 D HA -0.050 4.597 4.640 0.010 0.000 0.205 267 D C 1.386 177.656 176.300 -0.050 0.000 0.962 267 D CA 0.886 54.867 54.000 -0.032 0.000 0.855 267 D CB 0.454 41.246 40.800 -0.013 0.000 0.951 267 D HN 0.297 nan 8.370 nan 0.000 0.500 268 V N -0.999 118.890 119.914 -0.040 0.000 3.596 268 V HA 0.257 4.383 4.120 0.010 0.000 0.289 268 V C 0.621 176.640 176.094 -0.126 0.000 1.336 268 V CA -0.127 62.153 62.300 -0.034 0.000 1.137 268 V CB -0.539 31.309 31.823 0.041 0.000 0.966 268 V HN -0.102 nan 8.190 nan 0.000 0.428 269 L N 2.727 123.832 121.223 -0.198 0.000 2.322 269 L HA 0.562 4.909 4.340 0.010 0.000 0.279 269 L C -2.002 174.616 176.870 -0.420 0.000 1.036 269 L CA -1.938 52.673 54.840 -0.381 0.000 0.807 269 L CB 1.925 43.853 42.059 -0.218 0.000 1.226 269 L HN 0.046 nan 8.230 nan 0.000 0.433 270 P HA 0.059 nan 4.420 nan 0.000 0.274 270 P C 0.066 177.225 177.300 -0.236 0.000 1.246 270 P CA -0.368 62.508 63.100 -0.373 0.000 0.795 270 P CB 1.035 32.497 31.700 -0.396 0.000 1.006 271 A N 1.923 124.643 122.820 -0.166 0.000 1.978 271 A HA -0.200 4.126 4.320 0.010 0.000 0.220 271 A C 2.276 179.788 177.584 -0.119 0.000 1.170 271 A CA 2.395 54.355 52.037 -0.127 0.000 0.636 271 A CB -1.832 17.110 19.000 -0.097 0.000 0.810 271 A HN 0.690 nan 8.150 nan 0.000 0.448 272 S N -0.370 115.264 115.700 -0.111 0.000 2.440 272 S HA -0.156 4.320 4.470 0.010 0.000 0.238 272 S C 1.378 175.923 174.600 -0.092 0.000 1.010 272 S CA 1.167 59.316 58.200 -0.085 0.000 0.972 272 S CB -0.303 62.862 63.200 -0.059 0.000 0.774 272 S HN 0.515 nan 8.310 nan 0.000 0.501 273 R N 1.353 121.780 120.500 -0.121 0.000 2.480 273 R HA 0.450 4.796 4.340 0.010 0.000 0.277 273 R C -0.445 175.755 176.300 -0.166 0.000 1.008 273 R CA 0.078 56.102 56.100 -0.126 0.000 1.090 273 R CB -0.436 29.790 30.300 -0.123 0.000 1.234 273 R HN 0.507 nan 8.270 nan 0.000 0.549 274 K N -0.383 119.924 120.400 -0.155 0.000 2.422 274 K HA 0.520 4.847 4.320 0.010 0.000 0.251 274 K C 0.140 176.662 176.600 -0.131 0.000 0.933 274 K CA -0.644 55.541 56.287 -0.170 0.000 0.798 274 K CB 2.473 34.879 32.500 -0.157 0.000 1.238 274 K HN 0.055 nan 8.250 nan 0.000 0.428 275 G N 1.216 109.942 108.800 -0.123 0.000 2.616 275 G HA2 0.134 4.100 3.960 0.010 0.000 0.268 275 G HA3 0.134 4.100 3.960 0.010 0.000 0.268 275 G C -1.439 173.404 174.900 -0.095 0.000 1.213 275 G CA -1.139 43.911 45.100 -0.083 0.000 0.926 275 G HN 0.377 nan 8.290 nan 0.000 0.523 276 P HA -0.139 nan 4.420 nan 0.000 0.224 276 P C 0.181 177.261 177.300 -0.368 0.000 1.142 276 P CA 1.340 64.260 63.100 -0.300 0.000 0.778 276 P CB 0.017 31.465 31.700 -0.420 0.000 0.764 277 Y N -1.416 118.882 120.300 -0.003 0.000 2.467 277 Y HA 0.376 4.932 4.550 0.010 0.000 0.250 277 Y C 1.959 177.866 175.900 0.012 0.000 1.155 277 Y CA 0.276 58.388 58.100 0.019 0.000 1.249 277 Y CB 0.121 38.609 38.460 0.047 0.000 1.146 277 Y HN 0.044 nan 8.280 nan 0.000 0.524 278 G N 0.531 109.375 108.800 0.073 0.000 2.176 278 G HA2 -0.287 3.679 3.960 0.010 0.000 0.253 278 G HA3 -0.287 3.679 3.960 0.010 0.000 0.253 278 G C -0.204 174.689 174.900 -0.012 0.000 0.979 278 G CA 0.230 45.344 45.100 0.024 0.000 0.641 278 G HN 0.424 nan 8.290 nan 0.000 0.530 279 D N 1.014 121.411 120.400 -0.006 0.000 2.341 279 D HA 0.496 5.143 4.640 0.010 0.000 0.245 279 D C -2.237 173.808 176.300 -0.425 0.000 1.106 279 D CA -1.543 52.324 54.000 -0.221 0.000 0.905 279 D CB 1.809 42.581 40.800 -0.046 0.000 1.202 279 D HN 0.283 nan 8.370 nan 0.000 0.426 280 P HA 0.242 nan 4.420 nan 0.000 0.282 280 P C -0.043 176.898 177.300 -0.599 0.000 1.259 280 P CA -0.722 62.026 63.100 -0.586 0.000 0.826 280 P CB 1.107 32.422 31.700 -0.643 0.000 1.064 281 L N 2.557 123.525 121.223 -0.426 0.000 2.562 281 L HA 0.104 4.450 4.340 0.010 0.000 0.271 281 L C 1.553 178.126 176.870 -0.496 0.000 1.167 281 L CA 0.321 54.911 54.840 -0.417 0.000 0.917 281 L CB -0.427 41.486 42.059 -0.244 0.000 1.187 281 L HN 0.379 nan 8.230 nan 0.000 0.482 282 R N 2.774 122.834 120.500 -0.735 0.000 3.112 282 R HA 0.796 5.143 4.340 0.010 0.000 0.227 282 R C -0.970 175.146 176.300 -0.307 0.000 1.519 282 R CA -1.077 54.679 56.100 -0.574 0.000 1.051 282 R CB 0.640 30.554 30.300 -0.644 0.000 1.652 282 R HN 0.187 nan 8.270 nan 0.000 0.517 283 V N 0.939 120.856 119.914 0.006 0.000 2.612 283 V HA 0.459 4.586 4.120 0.010 0.000 0.301 283 V C -0.014 176.389 176.094 0.514 0.000 1.046 283 V CA -0.229 62.195 62.300 0.206 0.000 0.946 283 V CB 1.525 33.367 31.823 0.032 0.000 1.003 283 V HN 0.989 nan 8.190 nan 0.000 0.459 284 S N 1.844 117.723 115.700 0.298 0.000 2.794 284 S HA 0.299 4.775 4.470 0.010 0.000 0.299 284 S C 0.770 175.351 174.600 -0.032 0.000 1.179 284 S CA -0.192 58.029 58.200 0.036 0.000 0.838 284 S CB 1.149 64.149 63.200 -0.334 0.000 1.206 284 S HN 0.596 nan 8.310 nan 0.000 0.523 285 C N 0.761 119.993 119.300 -0.113 0.000 2.440 285 C HA 0.031 4.497 4.460 0.010 0.000 0.278 285 C C 2.733 177.681 174.990 -0.070 0.000 1.295 285 C CA 0.438 59.393 59.018 -0.106 0.000 1.738 285 C CB -1.357 26.253 27.740 -0.216 0.000 1.987 285 C HN 0.753 nan 8.230 nan 0.000 0.492 286 M N 1.493 121.022 119.600 -0.118 0.000 2.149 286 M HA -0.129 4.357 4.480 0.010 0.000 0.261 286 M C 2.185 178.420 176.300 -0.108 0.000 1.064 286 M CA 1.757 56.965 55.300 -0.153 0.000 1.102 286 M CB -1.846 30.664 32.600 -0.151 0.000 1.369 286 M HN 0.445 nan 8.290 nan 0.000 0.408 287 T N -0.248 114.312 114.554 0.010 0.000 2.653 287 T HA -0.225 4.131 4.350 0.010 0.000 0.268 287 T C 1.992 176.669 174.700 -0.038 0.000 1.035 287 T CA 1.890 64.016 62.100 0.044 0.000 1.154 287 T CB -0.593 68.301 68.868 0.044 0.000 0.862 287 T HN 0.437 nan 8.240 nan 0.000 0.441 288 C N -0.097 119.170 119.300 -0.055 0.000 2.568 288 C HA 0.116 4.582 4.460 0.010 0.000 0.284 288 C C 2.643 177.532 174.990 -0.168 0.000 1.338 288 C CA -0.235 58.703 59.018 -0.133 0.000 1.724 288 C CB -0.934 26.710 27.740 -0.160 0.000 2.131 288 C HN 0.635 nan 8.230 nan 0.000 0.513 289 H N 0.418 119.388 119.070 -0.167 0.000 2.423 289 H HA -0.075 4.487 4.556 0.010 0.000 0.297 289 H C 0.659 175.838 175.328 -0.249 0.000 1.075 289 H CA 0.909 56.843 56.048 -0.190 0.000 1.342 289 H CB -0.293 29.369 29.762 -0.167 0.000 1.395 289 H HN 0.585 nan 8.280 nan 0.000 0.530 290 Q N -0.867 118.806 119.800 -0.212 0.000 2.416 290 Q HA -0.253 4.094 4.340 0.010 0.000 0.319 290 Q C 0.374 176.183 176.000 -0.318 0.000 1.318 290 Q CA 0.208 55.738 55.803 -0.455 0.000 0.915 290 Q CB -1.340 27.173 28.738 -0.375 0.000 1.184 290 Q HN 0.694 nan 8.270 nan 0.000 0.444 291 A N -3.072 119.608 122.820 -0.233 0.000 3.157 291 A HA -0.125 4.201 4.320 0.010 0.000 0.237 291 A C -0.067 177.433 177.584 -0.139 0.000 1.330 291 A CA 0.735 52.673 52.037 -0.164 0.000 0.992 291 A CB -1.458 17.456 19.000 -0.144 0.000 1.131 291 A HN 0.481 nan 8.150 nan 0.000 0.781 292 V N 1.302 121.125 119.914 -0.151 0.000 2.789 292 V HA 0.391 4.518 4.120 0.010 0.000 0.311 292 V C 1.506 177.539 176.094 -0.103 0.000 1.073 292 V CA -0.328 61.822 62.300 -0.249 0.000 0.921 292 V CB 1.888 33.387 31.823 -0.540 0.000 1.009 292 V HN 0.697 nan 8.190 nan 0.000 0.426 293 N N 2.583 121.211 118.700 -0.119 0.000 2.348 293 N HA -0.136 4.610 4.740 0.010 0.000 0.185 293 N C 0.190 175.777 175.510 0.128 0.000 1.019 293 N CA 1.079 54.132 53.050 0.005 0.000 0.880 293 N CB 0.349 38.816 38.487 -0.034 0.000 0.965 293 N HN 0.684 nan 8.380 nan 0.000 0.437 294 K N 0.377 120.740 120.400 -0.063 0.000 2.535 294 K HA 0.405 4.731 4.320 0.010 0.000 0.250 294 K C -2.908 173.503 176.600 -0.315 0.000 0.948 294 K CA -2.059 54.134 56.287 -0.157 0.000 0.796 294 K CB 2.776 35.215 32.500 -0.101 0.000 1.216 294 K HN -0.130 nan 8.250 nan 0.000 0.432 295 P HA -0.017 nan 4.420 nan 0.000 0.262 295 P C -0.587 176.597 177.300 -0.193 0.000 1.182 295 P CA 0.113 63.005 63.100 -0.346 0.000 0.761 295 P CB 0.295 31.769 31.700 -0.377 0.000 0.795 296 L N 3.226 124.373 121.223 -0.126 0.000 3.739 296 L HA -0.255 4.091 4.340 0.010 0.000 0.442 296 L C -0.090 176.861 176.870 0.134 0.000 1.241 296 L CA 0.408 55.280 54.840 0.053 0.000 0.819 296 L CB -2.624 39.477 42.059 0.070 0.000 1.679 296 L HN 0.529 nan 8.230 nan 0.000 0.889 297 Y N -1.517 118.763 120.300 -0.033 0.000 3.396 297 Y HA -0.171 4.386 4.550 0.012 0.000 0.214 297 Y C 1.681 177.571 175.900 -0.016 0.000 1.203 297 Y CA 1.941 60.027 58.100 -0.023 0.000 1.401 297 Y CB -1.788 36.663 38.460 -0.016 0.000 1.409 297 Y HN 0.709 nan 8.280 nan 0.000 0.594 298 G N -1.354 107.447 108.800 0.001 0.000 2.198 298 G HA2 -0.047 3.920 3.960 0.010 0.000 0.260 298 G HA3 -0.047 3.920 3.960 0.010 0.000 0.260 298 G C 0.436 175.360 174.900 0.041 0.000 1.025 298 G CA 0.170 45.276 45.100 0.009 0.000 0.769 298 G HN 1.519 nan 8.290 nan 0.000 0.507 299 A N -0.530 122.324 122.820 0.057 0.000 2.498 299 A HA 0.543 4.870 4.320 0.010 0.000 0.239 299 A C 0.714 178.326 177.584 0.047 0.000 1.068 299 A CA 0.474 52.549 52.037 0.063 0.000 0.766 299 A CB 0.261 19.307 19.000 0.076 0.000 1.003 299 A HN 0.598 nan 8.150 nan 0.000 0.497 300 Q N 2.624 122.460 119.800 0.059 0.000 2.569 300 Q HA 0.316 4.662 4.340 0.010 0.000 0.226 300 Q C 0.416 176.473 176.000 0.095 0.000 1.136 300 Q CA -0.102 55.742 55.803 0.068 0.000 0.947 300 Q CB 0.949 29.729 28.738 0.069 0.000 1.218 300 Q HN 0.862 nan 8.270 nan 0.000 0.547 301 M N 0.308 119.966 119.600 0.096 0.000 2.276 301 M HA -0.009 4.477 4.480 0.010 0.000 0.262 301 M C 2.145 178.602 176.300 0.261 0.000 1.098 301 M CA 1.015 56.411 55.300 0.161 0.000 1.167 301 M CB -0.191 32.454 32.600 0.075 0.000 1.337 301 M HN 0.715 nan 8.290 nan 0.000 0.446 302 A N 2.063 124.996 122.820 0.189 0.000 1.958 302 A HA -0.247 4.079 4.320 0.010 0.000 0.221 302 A C 2.071 179.904 177.584 0.414 0.000 1.178 302 A CA 2.336 54.535 52.037 0.270 0.000 0.642 302 A CB -1.038 18.027 19.000 0.108 0.000 0.816 302 A HN 0.636 nan 8.150 nan 0.000 0.453 303 K N -0.951 119.633 120.400 0.306 0.000 2.360 303 K HA -0.173 4.153 4.320 0.010 0.000 0.201 303 K C 0.192 176.886 176.600 0.155 0.000 1.046 303 K CA 1.621 58.050 56.287 0.236 0.000 0.940 303 K CB -0.288 32.289 32.500 0.129 0.000 0.748 303 K HN 0.339 nan 8.250 nan 0.000 0.465 304 D N -0.189 120.303 120.400 0.154 0.000 2.350 304 D HA 0.005 4.652 4.640 0.010 0.000 0.213 304 D C -0.487 175.628 176.300 -0.307 0.000 1.031 304 D CA 0.523 54.466 54.000 -0.094 0.000 0.861 304 D CB 0.116 40.803 40.800 -0.188 0.000 0.926 304 D HN 0.253 nan 8.370 nan 0.000 0.520 305 Y N -0.164 120.284 120.300 0.246 0.000 2.447 305 Y HA 0.281 4.837 4.550 0.010 0.000 0.325 305 Y C -1.742 174.346 175.900 0.314 0.000 0.976 305 Y CA -2.118 56.133 58.100 0.251 0.000 1.280 305 Y CB 1.990 40.636 38.460 0.310 0.000 1.104 305 Y HN -0.174 nan 8.280 nan 0.000 0.486 306 P HA -0.091 nan 4.420 nan 0.000 0.225 306 P C 1.561 179.078 177.300 0.363 0.000 1.148 306 P CA 1.161 64.435 63.100 0.291 0.000 0.779 306 P CB 0.411 32.187 31.700 0.127 0.000 0.780 307 G N -0.651 108.347 108.800 0.329 0.000 2.776 307 G HA2 -0.105 3.861 3.960 0.010 0.000 0.209 307 G HA3 -0.105 3.861 3.960 0.010 0.000 0.209 307 G C 0.902 175.971 174.900 0.282 0.000 1.145 307 G CA 0.163 45.417 45.100 0.257 0.000 0.791 307 G HN 0.281 nan 8.290 nan 0.000 0.530 308 L N -0.486 120.941 121.223 0.339 0.000 2.818 308 L HA 0.417 4.763 4.340 0.010 0.000 0.243 308 L C -0.499 176.316 176.870 -0.093 0.000 1.185 308 L CA -0.426 54.510 54.840 0.160 0.000 0.988 308 L CB 0.031 42.146 42.059 0.094 0.000 1.292 308 L HN 0.040 nan 8.230 nan 0.000 0.519 309 Y N -0.318 120.076 120.300 0.157 0.000 2.499 309 Y HA 0.393 4.949 4.550 0.010 0.000 0.347 309 Y C 0.548 176.515 175.900 0.111 0.000 0.987 309 Y CA -1.072 57.101 58.100 0.122 0.000 1.044 309 Y CB 1.461 39.982 38.460 0.102 0.000 1.245 309 Y HN -0.110 nan 8.280 nan 0.000 0.461 310 K N 0.000 120.542 120.400 0.236 0.000 2.780 310 K HA 0.000 4.326 4.320 0.010 0.000 0.191 310 K CA 0.000 56.388 56.287 0.168 0.000 0.838 310 K CB 0.000 32.579 32.500 0.132 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543