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 1c5c_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIQLTQSPSS LSASLGERVS LTcRTSQEIS GYLSWLQQKP DGTIKRLIYD DATA SEQUENCE ATKLDSGAPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASFPRTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYACEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 I N 3.224 123.772 120.570 -0.035 0.000 2.581 2 I HA 0.003 4.173 4.170 -0.000 0.000 0.285 2 I C 0.026 176.118 176.117 -0.042 0.000 1.129 2 I CA 0.222 61.495 61.300 -0.045 0.000 1.397 2 I CB 0.357 38.310 38.000 -0.078 0.000 1.399 2 I HN 0.410 nan 8.210 nan 0.000 0.537 3 Q N 7.204 126.991 119.800 -0.020 0.000 2.288 3 Q HA 0.332 4.672 4.340 -0.000 0.000 0.258 3 Q C -1.252 174.741 176.000 -0.012 0.000 0.957 3 Q CA -0.717 55.084 55.803 -0.004 0.000 0.919 3 Q CB 1.564 30.309 28.738 0.012 0.000 1.185 3 Q HN 0.467 nan 8.270 nan 0.000 0.408 4 L N 2.569 123.787 121.223 -0.008 0.000 2.287 4 L HA 0.320 4.660 4.340 -0.000 0.000 0.287 4 L C -0.039 176.850 176.870 0.032 0.000 1.022 4 L CA 0.033 54.866 54.840 -0.012 0.000 0.814 4 L CB 1.732 43.759 42.059 -0.055 0.000 1.217 4 L HN 0.520 nan 8.230 nan 0.000 0.420 5 T N 3.328 117.908 114.554 0.044 0.000 2.770 5 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 5 T C -0.075 174.677 174.700 0.086 0.000 0.997 5 T CA -0.419 61.719 62.100 0.063 0.000 0.949 5 T CB 0.716 69.618 68.868 0.058 0.000 0.941 5 T HN 0.435 nan 8.240 nan 0.000 0.457 6 Q N 2.161 122.020 119.800 0.098 0.000 2.230 6 Q HA 0.629 4.969 4.340 -0.000 0.000 0.253 6 Q C -0.433 175.634 176.000 0.111 0.000 0.919 6 Q CA -0.590 55.291 55.803 0.131 0.000 0.908 6 Q CB 1.222 30.045 28.738 0.141 0.000 1.245 6 Q HN 0.827 nan 8.270 nan 0.000 0.437 7 S N 2.044 117.818 115.700 0.124 0.000 2.537 7 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 7 S C -2.896 171.750 174.600 0.078 0.000 1.142 7 S CA -1.352 56.900 58.200 0.086 0.000 0.870 7 S CB 2.108 65.349 63.200 0.069 0.000 1.112 7 S HN 0.371 nan 8.310 nan 0.000 0.466 8 P HA 0.281 nan 4.420 nan 0.000 0.278 8 P C 1.025 178.356 177.300 0.053 0.000 1.258 8 P CA -0.464 62.665 63.100 0.047 0.000 0.811 8 P CB 1.137 32.859 31.700 0.036 0.000 1.063 9 S N -0.082 115.646 115.700 0.047 0.000 2.355 9 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 9 S C 0.997 175.624 174.600 0.045 0.000 1.031 9 S CA 0.906 59.133 58.200 0.044 0.000 0.993 9 S CB -0.601 62.622 63.200 0.038 0.000 0.859 9 S HN 0.562 nan 8.310 nan 0.000 0.453 10 S N 0.099 115.827 115.700 0.047 0.000 2.538 10 S HA 0.706 5.176 4.470 -0.000 0.000 0.288 10 S C -1.559 173.081 174.600 0.068 0.000 1.108 10 S CA -0.839 57.398 58.200 0.062 0.000 0.971 10 S CB 1.431 64.663 63.200 0.052 0.000 1.041 10 S HN 0.479 nan 8.310 nan 0.000 0.483 11 L N 3.800 125.079 121.223 0.093 0.000 2.410 11 L HA 0.710 5.050 4.340 -0.000 0.000 0.270 11 L C -0.862 176.099 176.870 0.153 0.000 0.983 11 L CA 0.048 54.945 54.840 0.096 0.000 0.822 11 L CB 2.087 44.183 42.059 0.063 0.000 1.285 11 L HN 0.611 nan 8.230 nan 0.000 0.409 12 S N 3.662 119.453 115.700 0.151 0.000 2.437 12 S HA 0.973 5.443 4.470 -0.000 0.000 0.305 12 S C -0.366 174.344 174.600 0.183 0.000 1.109 12 S CA -0.147 58.172 58.200 0.199 0.000 1.099 12 S CB 1.390 64.719 63.200 0.217 0.000 1.004 12 S HN 0.964 nan 8.310 nan 0.000 0.475 13 A N 2.407 125.373 122.820 0.242 0.000 2.588 13 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 13 A C -0.631 177.086 177.584 0.221 0.000 1.136 13 A CA -0.748 51.416 52.037 0.211 0.000 0.681 13 A CB 1.192 20.311 19.000 0.197 0.000 1.282 13 A HN 0.588 nan 8.150 nan 0.000 0.421 14 S N -0.224 115.573 115.700 0.161 0.000 2.651 14 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 14 S C -0.090 174.632 174.600 0.204 0.000 1.141 14 S CA -0.558 57.711 58.200 0.115 0.000 1.027 14 S CB 0.860 64.085 63.200 0.041 0.000 1.043 14 S HN 0.551 nan 8.310 nan 0.000 0.530 15 L N 2.052 123.375 121.223 0.166 0.000 2.559 15 L HA 0.223 4.563 4.340 -0.000 0.000 0.282 15 L C 1.577 178.494 176.870 0.078 0.000 1.232 15 L CA 0.876 55.818 54.840 0.169 0.000 0.885 15 L CB -0.370 41.753 42.059 0.107 0.000 1.131 15 L HN 1.099 nan 8.230 nan 0.000 0.498 16 G N 1.647 110.476 108.800 0.048 0.000 2.241 16 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 16 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 16 G C 0.286 175.176 174.900 -0.016 0.000 0.998 16 G CA 0.203 45.304 45.100 0.003 0.000 0.621 16 G HN 0.652 nan 8.290 nan 0.000 0.519 17 E N 0.737 120.937 120.200 0.000 0.000 2.390 17 E HA 0.421 4.771 4.350 -0.000 0.000 0.261 17 E C 0.605 177.168 176.600 -0.061 0.000 1.076 17 E CA -0.692 55.699 56.400 -0.016 0.000 0.905 17 E CB 0.378 30.086 29.700 0.014 0.000 0.984 17 E HN 0.435 nan 8.360 nan 0.000 0.427 18 R N 3.010 123.469 120.500 -0.068 0.000 2.254 18 R HA 0.331 4.671 4.340 -0.000 0.000 0.318 18 R C -0.882 175.359 176.300 -0.099 0.000 1.031 18 R CA -0.500 55.541 56.100 -0.099 0.000 0.905 18 R CB 0.719 30.968 30.300 -0.084 0.000 1.050 18 R HN 0.343 nan 8.270 nan 0.000 0.456 19 V N 0.016 119.845 119.914 -0.141 0.000 3.078 19 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 19 V C -0.905 175.083 176.094 -0.176 0.000 1.138 19 V CA -0.833 61.386 62.300 -0.136 0.000 1.007 19 V CB 2.333 34.074 31.823 -0.137 0.000 1.045 19 V HN 0.745 nan 8.190 nan 0.000 0.432 20 S N 2.910 118.519 115.700 -0.152 0.000 2.538 20 S HA 0.793 5.263 4.470 -0.000 0.000 0.288 20 S C -0.780 173.720 174.600 -0.166 0.000 1.108 20 S CA -0.659 57.434 58.200 -0.178 0.000 0.971 20 S CB 1.475 64.600 63.200 -0.125 0.000 1.041 20 S HN 0.766 nan 8.310 nan 0.000 0.483 21 L N 2.290 123.365 121.223 -0.247 0.000 2.325 21 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 21 L C -0.126 176.713 176.870 -0.052 0.000 1.023 21 L CA -0.572 54.157 54.840 -0.184 0.000 0.811 21 L CB 1.832 43.686 42.059 -0.341 0.000 1.249 21 L HN 0.518 nan 8.230 nan 0.000 0.431 22 T N 0.697 115.328 114.554 0.128 0.000 2.885 22 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 22 T C -1.008 173.923 174.700 0.385 0.000 1.019 22 T CA -0.396 61.861 62.100 0.260 0.000 1.010 22 T CB 1.986 70.941 68.868 0.145 0.000 1.022 22 T HN 0.647 nan 8.240 nan 0.000 0.466 23 c N 3.794 122.654 118.600 0.434 0.000 2.397 23 c HA 0.666 5.236 4.570 -0.000 0.000 0.325 23 c C -0.636 173.590 174.090 0.226 0.000 1.201 23 c CA -0.704 55.776 56.329 0.251 0.000 1.377 23 c CB -0.316 42.206 42.510 0.019 0.000 2.038 23 c HN 0.929 nan 8.230 nan 0.000 0.457 24 R N 3.444 124.034 120.500 0.149 0.000 2.514 24 R HA 0.622 4.962 4.340 -0.000 0.000 0.301 24 R C -0.134 176.220 176.300 0.089 0.000 0.962 24 R CA -0.256 55.930 56.100 0.143 0.000 0.882 24 R CB 1.901 32.262 30.300 0.102 0.000 1.143 24 R HN 0.818 nan 8.270 nan 0.000 0.452 25 T N -1.634 112.983 114.554 0.105 0.000 2.867 25 T HA 0.109 4.459 4.350 -0.000 0.000 0.282 25 T C 1.301 176.023 174.700 0.037 0.000 1.000 25 T CA -0.744 61.381 62.100 0.042 0.000 1.042 25 T CB 1.730 70.620 68.868 0.036 0.000 0.973 25 T HN 0.602 nan 8.240 nan 0.000 0.465 26 S N 1.822 117.529 115.700 0.013 0.000 2.428 26 S HA -0.000 4.470 4.470 -0.000 0.000 0.230 26 S C 0.626 175.233 174.600 0.012 0.000 1.014 26 S CA 0.162 58.370 58.200 0.013 0.000 0.957 26 S CB -0.344 62.860 63.200 0.006 0.000 0.784 26 S HN 0.792 nan 8.310 nan 0.000 0.499 27 Q N 0.135 119.939 119.800 0.007 0.000 2.605 27 Q HA 0.458 4.798 4.340 -0.000 0.000 0.296 27 Q C -1.133 174.878 176.000 0.019 0.000 1.056 27 Q CA -0.793 55.014 55.803 0.008 0.000 0.778 27 Q CB 0.569 29.303 28.738 -0.006 0.000 1.497 27 Q HN 0.183 nan 8.270 nan 0.000 0.443 28 E N 1.855 122.069 120.200 0.023 0.000 2.324 28 E HA 0.106 4.456 4.350 -0.000 0.000 0.271 28 E C 0.376 176.995 176.600 0.033 0.000 1.028 28 E CA 0.123 56.549 56.400 0.043 0.000 0.890 28 E CB 0.413 30.136 29.700 0.038 0.000 1.004 28 E HN 0.612 nan 8.360 nan 0.000 0.431 29 I N -0.116 120.493 120.570 0.065 0.000 4.154 29 I HA 0.118 4.288 4.170 -0.000 0.000 0.334 29 I C 0.132 176.342 176.117 0.154 0.000 1.371 29 I CA -0.461 60.855 61.300 0.027 0.000 1.110 29 I CB 0.149 38.086 38.000 -0.105 0.000 1.085 29 I HN 0.256 nan 8.210 nan 0.000 0.398 30 S N 1.410 117.213 115.700 0.172 0.000 3.559 30 S HA -0.186 4.284 4.470 -0.000 0.000 0.369 30 S C 1.330 175.987 174.600 0.095 0.000 0.987 30 S CA 0.680 58.979 58.200 0.165 0.000 1.187 30 S CB -2.448 60.880 63.200 0.214 0.000 0.914 30 S HN 1.689 nan 8.310 nan 0.000 0.480 31 G N -0.677 108.215 108.800 0.153 0.000 2.179 31 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 31 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 31 G C -0.091 174.665 174.900 -0.240 0.000 0.977 31 G CA 0.328 45.445 45.100 0.029 0.000 0.641 31 G HN 0.831 nan 8.290 nan 0.000 0.533 32 Y N 0.047 120.161 120.300 -0.310 0.000 2.667 32 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 32 Y C 0.645 175.815 175.900 -1.217 0.000 1.303 32 Y CA -0.052 57.604 58.100 -0.740 0.000 1.769 32 Y CB 0.224 38.306 38.460 -0.629 0.000 1.804 32 Y HN 0.393 nan 8.280 nan 0.000 0.451 33 L N 1.667 122.421 121.223 -0.782 0.000 2.472 33 L HA 0.715 5.055 4.340 -0.000 0.000 0.260 33 L C -0.742 176.011 176.870 -0.194 0.000 0.963 33 L CA -0.410 54.059 54.840 -0.619 0.000 0.829 33 L CB 1.783 43.372 42.059 -0.784 0.000 1.348 33 L HN 0.248 nan 8.230 nan 0.000 0.408 34 S N 1.453 117.113 115.700 -0.066 0.000 2.638 34 S HA 0.697 5.167 4.470 -0.000 0.000 0.302 34 S C -1.640 172.879 174.600 -0.135 0.000 1.096 34 S CA -0.678 57.577 58.200 0.091 0.000 0.953 34 S CB 1.324 64.695 63.200 0.285 0.000 1.107 34 S HN 0.581 nan 8.310 nan 0.000 0.503 35 W N 1.082 122.477 121.300 0.158 0.000 2.417 35 W HA 0.653 5.313 4.660 -0.000 0.000 0.315 35 W C -0.817 175.798 176.519 0.161 0.000 1.045 35 W CA -0.699 56.746 57.345 0.167 0.000 1.221 35 W CB 1.328 30.878 29.460 0.150 0.000 1.309 35 W HN 0.463 nan 8.180 nan 0.000 0.453 36 L N 2.910 124.389 121.223 0.427 0.000 2.334 36 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 36 L C -0.099 176.911 176.870 0.232 0.000 1.014 36 L CA -1.152 53.857 54.840 0.281 0.000 0.815 36 L CB 1.850 44.064 42.059 0.258 0.000 1.268 36 L HN 0.350 nan 8.230 nan 0.000 0.428 37 Q N 2.904 122.728 119.800 0.040 0.000 2.333 37 Q HA 0.339 4.679 4.340 -0.000 0.000 0.267 37 Q C -1.368 174.559 176.000 -0.122 0.000 1.012 37 Q CA -0.630 55.046 55.803 -0.212 0.000 0.824 37 Q CB 2.313 30.860 28.738 -0.318 0.000 1.290 37 Q HN 0.616 nan 8.270 nan 0.000 0.449 38 Q N 3.786 123.510 119.800 -0.127 0.000 2.348 38 Q HA 0.287 4.627 4.340 -0.000 0.000 0.265 38 Q C -0.957 175.004 176.000 -0.066 0.000 0.998 38 Q CA -0.832 54.950 55.803 -0.034 0.000 0.831 38 Q CB 1.067 29.855 28.738 0.083 0.000 1.251 38 Q HN 0.381 nan 8.270 nan 0.000 0.456 39 K N 3.856 124.231 120.400 -0.043 0.000 2.336 39 K HA 0.092 4.412 4.320 -0.000 0.000 0.262 39 K C -1.833 174.773 176.600 0.011 0.000 0.992 39 K CA -1.879 54.398 56.287 -0.016 0.000 0.927 39 K CB 0.255 32.752 32.500 -0.004 0.000 0.956 39 K HN 0.504 nan 8.250 nan 0.000 0.495 40 P HA -0.140 nan 4.420 nan 0.000 0.223 40 P C 0.278 177.596 177.300 0.030 0.000 1.144 40 P CA 1.117 64.242 63.100 0.041 0.000 0.783 40 P CB 0.176 31.908 31.700 0.053 0.000 0.771 41 D N -2.176 118.236 120.400 0.021 0.000 2.339 41 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 41 D C 1.474 177.778 176.300 0.008 0.000 1.050 41 D CA 0.571 54.579 54.000 0.014 0.000 0.856 41 D CB -0.627 40.180 40.800 0.011 0.000 0.922 41 D HN 0.207 nan 8.370 nan 0.000 0.518 42 G N 0.081 108.885 108.800 0.007 0.000 2.232 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 42 G C 0.521 175.414 174.900 -0.012 0.000 0.996 42 G CA 0.211 45.310 45.100 -0.001 0.000 0.626 42 G HN 0.773 nan 8.290 nan 0.000 0.509 43 T N 0.061 114.609 114.554 -0.010 0.000 2.930 43 T HA 0.618 4.968 4.350 -0.000 0.000 0.306 43 T C 0.309 174.997 174.700 -0.020 0.000 1.045 43 T CA -0.077 62.014 62.100 -0.015 0.000 1.134 43 T CB 1.661 70.522 68.868 -0.010 0.000 0.961 43 T HN 0.555 nan 8.240 nan 0.000 0.545 44 I N 2.210 122.767 120.570 -0.022 0.000 2.474 44 I HA 0.519 4.689 4.170 -0.000 0.000 0.294 44 I C 0.133 176.243 176.117 -0.012 0.000 1.005 44 I CA -0.877 60.412 61.300 -0.018 0.000 1.113 44 I CB 1.969 39.953 38.000 -0.027 0.000 1.289 44 I HN 0.636 nan 8.210 nan 0.000 0.436 45 K N 5.998 126.391 120.400 -0.011 0.000 2.468 45 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 45 K C -0.939 175.666 176.600 0.009 0.000 0.932 45 K CA -0.866 55.414 56.287 -0.012 0.000 0.794 45 K CB 2.324 34.804 32.500 -0.034 0.000 1.241 45 K HN 0.562 nan 8.250 nan 0.000 0.428 46 R N 4.651 125.165 120.500 0.022 0.000 2.340 46 R HA 0.189 4.529 4.340 -0.000 0.000 0.300 46 R C 0.408 176.734 176.300 0.042 0.000 1.069 46 R CA 0.048 56.185 56.100 0.062 0.000 0.984 46 R CB 0.478 30.813 30.300 0.058 0.000 1.003 46 R HN 0.690 nan 8.270 nan 0.000 0.459 47 L N 4.555 125.817 121.223 0.066 0.000 2.467 47 L HA 0.318 4.658 4.340 -0.000 0.000 0.213 47 L C 0.397 177.346 176.870 0.131 0.000 1.053 47 L CA 0.297 55.123 54.840 -0.022 0.000 0.847 47 L CB 0.339 42.252 42.059 -0.245 0.000 1.075 47 L HN 0.565 nan 8.230 nan 0.000 0.479 48 I N -0.618 120.108 120.570 0.260 0.000 2.686 48 I HA 0.289 4.459 4.170 -0.000 0.000 0.295 48 I C -1.220 175.126 176.117 0.382 0.000 1.114 48 I CA -0.915 60.573 61.300 0.313 0.000 1.038 48 I CB 2.366 40.587 38.000 0.367 0.000 1.238 48 I HN -0.072 nan 8.210 nan 0.000 0.420 49 Y N 1.461 121.863 120.300 0.170 0.000 2.634 49 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 49 Y C -0.220 175.775 175.900 0.159 0.000 1.058 49 Y CA -1.681 56.525 58.100 0.176 0.000 1.081 49 Y CB 0.654 39.189 38.460 0.126 0.000 1.295 49 Y HN 0.578 nan 8.280 nan 0.000 0.487 50 D N 0.959 121.475 120.400 0.193 0.000 2.701 50 D HA -0.240 4.400 4.640 -0.000 0.000 0.235 50 D C 1.212 177.475 176.300 -0.062 0.000 1.155 50 D CA 1.777 55.767 54.000 -0.017 0.000 0.649 50 D CB -1.287 39.439 40.800 -0.123 0.000 1.050 50 D HN 1.508 nan 8.370 nan 0.000 0.425 51 A N -1.688 121.151 122.820 0.031 0.000 3.976 51 A HA -0.383 3.937 4.320 -0.000 0.000 0.246 51 A C 1.797 179.485 177.584 0.173 0.000 0.591 51 A CA 3.562 55.700 52.037 0.170 0.000 1.143 51 A CB -1.871 17.282 19.000 0.255 0.000 1.238 51 A HN 1.153 nan 8.150 nan 0.000 0.666 52 T N -4.457 110.112 114.554 0.026 0.000 3.192 52 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 52 T C 0.060 174.713 174.700 -0.079 0.000 0.947 52 T CA 0.415 62.519 62.100 0.007 0.000 0.916 52 T CB 0.271 69.133 68.868 -0.009 0.000 1.169 52 T HN 0.500 nan 8.240 nan 0.000 0.540 53 K N 1.643 121.902 120.400 -0.236 0.000 2.159 53 K HA 0.521 4.841 4.320 -0.000 0.000 0.266 53 K C -0.864 175.626 176.600 -0.183 0.000 0.975 53 K CA -0.908 55.164 56.287 -0.359 0.000 0.865 53 K CB 2.504 34.485 32.500 -0.865 0.000 1.087 53 K HN 0.153 nan 8.250 nan 0.000 0.446 54 L N 3.009 124.238 121.223 0.010 0.000 2.360 54 L HA 0.082 4.422 4.340 -0.000 0.000 0.276 54 L C 0.413 177.440 176.870 0.263 0.000 1.121 54 L CA 0.257 55.179 54.840 0.137 0.000 0.845 54 L CB 0.391 42.519 42.059 0.114 0.000 1.143 54 L HN 0.546 nan 8.230 nan 0.000 0.452 55 D N 2.056 122.619 120.400 0.271 0.000 2.443 55 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 55 D C 0.970 177.351 176.300 0.135 0.000 1.136 55 D CA 0.625 54.760 54.000 0.225 0.000 0.879 55 D CB 1.342 42.226 40.800 0.139 0.000 1.195 55 D HN 0.786 nan 8.370 nan 0.000 0.443 56 S N 2.182 117.937 115.700 0.093 0.000 2.400 56 S HA -0.104 4.366 4.470 -0.000 0.000 0.232 56 S C 1.757 176.389 174.600 0.053 0.000 1.025 56 S CA 0.898 59.139 58.200 0.068 0.000 0.993 56 S CB -0.155 63.068 63.200 0.038 0.000 0.808 56 S HN 0.578 nan 8.310 nan 0.000 0.478 57 G N 0.490 109.315 108.800 0.040 0.000 3.088 57 G HA2 0.564 4.524 3.960 -0.000 0.000 0.212 57 G HA3 0.564 4.524 3.960 -0.000 0.000 0.212 57 G C 0.162 175.086 174.900 0.040 0.000 1.173 57 G CA 0.150 45.269 45.100 0.032 0.000 0.779 57 G HN 0.812 nan 8.290 nan 0.000 0.540 58 A N 0.770 123.624 122.820 0.057 0.000 2.340 58 A HA 0.821 5.141 4.320 -0.000 0.000 0.331 58 A C -2.434 175.236 177.584 0.143 0.000 1.140 58 A CA -1.495 50.580 52.037 0.064 0.000 0.801 58 A CB 1.629 20.628 19.000 -0.002 0.000 1.234 58 A HN 0.092 nan 8.150 nan 0.000 0.469 59 P HA 0.260 nan 4.420 nan 0.000 0.274 59 P C 0.037 177.477 177.300 0.233 0.000 1.237 59 P CA -0.333 62.893 63.100 0.211 0.000 0.793 59 P CB 0.829 32.657 31.700 0.213 0.000 0.977 60 K N 1.426 121.897 120.400 0.119 0.000 2.439 60 K HA -0.092 4.228 4.320 -0.000 0.000 0.197 60 K C 1.826 178.443 176.600 0.028 0.000 1.041 60 K CA 0.909 57.244 56.287 0.080 0.000 0.970 60 K CB -0.348 32.177 32.500 0.041 0.000 0.773 60 K HN 0.386 nan 8.250 nan 0.000 0.479 61 R N -0.918 119.555 120.500 -0.045 0.000 2.285 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 61 R C -0.254 175.841 176.300 -0.341 0.000 1.068 61 R CA 0.383 56.354 56.100 -0.215 0.000 1.004 61 R CB -0.357 29.746 30.300 -0.329 0.000 0.873 61 R HN -0.038 nan 8.270 nan 0.000 0.467 62 F N 2.217 122.142 119.950 -0.041 0.000 2.411 62 F HA 0.259 4.786 4.527 -0.000 0.000 0.350 62 F C 0.510 176.278 175.800 -0.052 0.000 1.114 62 F CA -0.454 57.510 58.000 -0.060 0.000 1.135 62 F CB 1.519 40.508 39.000 -0.019 0.000 1.120 62 F HN 0.042 nan 8.300 nan 0.000 0.495 63 S N 1.571 117.306 115.700 0.058 0.000 2.570 63 S HA 0.944 5.414 4.470 -0.000 0.000 0.286 63 S C -0.515 174.081 174.600 -0.006 0.000 1.099 63 S CA -0.878 57.335 58.200 0.023 0.000 0.913 63 S CB 1.904 65.093 63.200 -0.020 0.000 1.085 63 S HN 0.861 nan 8.310 nan 0.000 0.480 64 G N 0.403 109.220 108.800 0.028 0.000 2.542 64 G HA2 0.687 4.647 3.960 -0.000 0.000 0.311 64 G HA3 0.687 4.647 3.960 -0.000 0.000 0.311 64 G C -0.704 174.235 174.900 0.066 0.000 1.298 64 G CA -0.590 44.552 45.100 0.069 0.000 0.973 64 G HN 1.394 nan 8.290 nan 0.000 0.487 65 S N 0.195 115.947 115.700 0.086 0.000 2.651 65 S HA 0.936 5.406 4.470 -0.000 0.000 0.279 65 S C -0.621 173.997 174.600 0.030 0.000 1.148 65 S CA -0.994 57.228 58.200 0.038 0.000 0.837 65 S CB 2.729 65.924 63.200 -0.007 0.000 1.138 65 S HN 1.494 nan 8.310 nan 0.000 0.478 66 R N -0.819 119.632 120.500 -0.081 0.000 2.728 66 R HA 0.802 5.142 4.340 -0.000 0.000 0.274 66 R C -1.794 174.356 176.300 -0.250 0.000 1.032 66 R CA -0.474 55.462 56.100 -0.274 0.000 0.866 66 R CB 1.082 31.014 30.300 -0.614 0.000 1.263 66 R HN 0.861 nan 8.270 nan 0.000 0.475 67 S N 0.871 116.390 115.700 -0.301 0.000 2.706 67 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 67 S C 0.506 174.982 174.600 -0.207 0.000 1.163 67 S CA 0.418 58.501 58.200 -0.195 0.000 1.042 67 S CB 0.630 63.761 63.200 -0.114 0.000 1.079 67 S HN 1.677 nan 8.310 nan 0.000 0.474 68 G N 4.312 113.008 108.800 -0.174 0.000 2.634 68 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.318 68 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.318 68 G C 1.034 175.848 174.900 -0.144 0.000 1.207 68 G CA 1.111 46.143 45.100 -0.113 0.000 0.987 68 G HN 1.960 nan 8.290 nan 0.000 0.547 69 S N 0.102 115.771 115.700 -0.051 0.000 2.605 69 S HA 0.421 4.891 4.470 -0.000 0.000 0.217 69 S C 0.199 174.848 174.600 0.082 0.000 0.958 69 S CA 1.055 59.299 58.200 0.073 0.000 0.919 69 S CB 0.454 63.699 63.200 0.076 0.000 0.780 69 S HN 0.688 nan 8.310 nan 0.000 0.507 70 D N 0.722 121.062 120.400 -0.100 0.000 2.349 70 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 70 D C -1.522 174.664 176.300 -0.189 0.000 1.071 70 D CA -0.426 53.554 54.000 -0.033 0.000 0.832 70 D CB 0.622 41.404 40.800 -0.029 0.000 1.086 70 D HN 0.216 nan 8.370 nan 0.000 0.504 71 Y N 1.503 121.874 120.300 0.118 0.000 2.364 71 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 71 Y C -0.006 176.097 175.900 0.339 0.000 0.975 71 Y CA -0.833 57.390 58.100 0.205 0.000 1.089 71 Y CB 2.155 40.725 38.460 0.183 0.000 1.192 71 Y HN 0.192 nan 8.280 nan 0.000 0.454 72 S N 3.426 119.348 115.700 0.369 0.000 2.526 72 S HA 0.558 5.028 4.470 -0.000 0.000 0.293 72 S C -1.531 173.029 174.600 -0.067 0.000 1.092 72 S CA -0.698 57.599 58.200 0.162 0.000 0.980 72 S CB 1.725 64.941 63.200 0.027 0.000 1.048 72 S HN 0.524 nan 8.310 nan 0.000 0.483 73 L N 3.128 124.001 121.223 -0.583 0.000 2.280 73 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 73 L C -0.585 176.002 176.870 -0.473 0.000 1.023 73 L CA 0.402 54.715 54.840 -0.879 0.000 0.819 73 L CB 0.922 41.908 42.059 -1.788 0.000 1.212 73 L HN 0.625 nan 8.230 nan 0.000 0.420 74 T N 6.419 120.799 114.554 -0.291 0.000 2.823 74 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 74 T C -0.118 174.434 174.700 -0.248 0.000 0.998 74 T CA -0.206 61.754 62.100 -0.233 0.000 0.994 74 T CB 1.072 69.845 68.868 -0.159 0.000 0.960 74 T HN 0.428 nan 8.240 nan 0.000 0.448 75 I N 2.960 123.339 120.570 -0.318 0.000 2.328 75 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 75 I C 1.615 177.541 176.117 -0.318 0.000 1.012 75 I CA -0.590 60.438 61.300 -0.454 0.000 1.195 75 I CB 1.630 39.317 38.000 -0.522 0.000 1.350 75 I HN 0.774 nan 8.210 nan 0.000 0.464 76 S N 3.377 118.903 115.700 -0.289 0.000 2.368 76 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 76 S C 0.904 175.407 174.600 -0.161 0.000 1.029 76 S CA 0.549 58.638 58.200 -0.186 0.000 0.988 76 S CB 0.097 63.208 63.200 -0.149 0.000 0.838 76 S HN 0.605 nan 8.310 nan 0.000 0.462 77 S N 0.078 115.664 115.700 -0.190 0.000 2.680 77 S HA 0.475 4.945 4.470 -0.000 0.000 0.262 77 S C -0.845 173.658 174.600 -0.162 0.000 1.138 77 S CA -0.800 57.318 58.200 -0.137 0.000 1.072 77 S CB 0.384 63.528 63.200 -0.093 0.000 1.097 77 S HN 0.446 nan 8.310 nan 0.000 0.468 78 L N 4.325 125.460 121.223 -0.147 0.000 2.499 78 L HA 0.297 4.637 4.340 -0.000 0.000 0.273 78 L C 0.705 177.536 176.870 -0.065 0.000 1.195 78 L CA 0.531 55.264 54.840 -0.179 0.000 0.882 78 L CB 0.434 42.400 42.059 -0.155 0.000 1.133 78 L HN 0.674 nan 8.230 nan 0.000 0.483 79 E N 0.551 120.702 120.200 -0.082 0.000 2.299 79 E HA 0.208 4.558 4.350 -0.000 0.000 0.260 79 E C 0.607 177.297 176.600 0.151 0.000 0.944 79 E CA -0.274 56.152 56.400 0.044 0.000 0.815 79 E CB 1.646 31.356 29.700 0.017 0.000 1.252 79 E HN 0.658 nan 8.360 nan 0.000 0.418 80 S N 0.430 116.262 115.700 0.220 0.000 2.399 80 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 80 S C 1.430 176.207 174.600 0.295 0.000 1.022 80 S CA 1.241 59.638 58.200 0.329 0.000 0.983 80 S CB -0.251 63.052 63.200 0.171 0.000 0.803 80 S HN 0.441 nan 8.310 nan 0.000 0.480 81 E N 1.564 121.865 120.200 0.169 0.000 2.333 81 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 81 E C 1.155 177.840 176.600 0.143 0.000 1.007 81 E CA 1.122 57.606 56.400 0.141 0.000 0.845 81 E CB -0.194 29.576 29.700 0.118 0.000 0.766 81 E HN 0.579 nan 8.360 nan 0.000 0.507 82 D N -0.589 119.859 120.400 0.080 0.000 2.333 82 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 82 D C -0.292 175.973 176.300 -0.057 0.000 0.984 82 D CA 0.238 54.263 54.000 0.041 0.000 0.873 82 D CB -0.002 40.697 40.800 -0.167 0.000 0.935 82 D HN 0.132 nan 8.370 nan 0.000 0.521 83 F N 1.316 121.370 119.950 0.174 0.000 2.494 83 F HA 0.416 4.943 4.527 -0.000 0.000 0.369 83 F C 0.939 176.819 175.800 0.134 0.000 1.098 83 F CA -0.216 57.882 58.000 0.162 0.000 1.154 83 F CB 0.346 39.408 39.000 0.103 0.000 1.103 83 F HN -0.149 nan 8.300 nan 0.000 0.549 84 A N 2.229 125.198 122.820 0.249 0.000 2.457 84 A HA 0.580 4.900 4.320 -0.000 0.000 0.305 84 A C -1.705 175.882 177.584 0.006 0.000 1.110 84 A CA -1.036 51.034 52.037 0.055 0.000 0.616 84 A CB 0.771 19.704 19.000 -0.111 0.000 1.371 84 A HN 0.345 nan 8.150 nan 0.000 0.525 85 D N -0.375 119.934 120.400 -0.151 0.000 2.181 85 D HA 0.681 5.321 4.640 -0.000 0.000 0.248 85 D C -1.520 174.560 176.300 -0.367 0.000 1.020 85 D CA 0.616 54.543 54.000 -0.122 0.000 0.891 85 D CB 1.010 41.778 40.800 -0.053 0.000 1.187 85 D HN 0.339 nan 8.370 nan 0.000 0.443 86 Y N 0.491 120.720 120.300 -0.119 0.000 2.462 86 Y HA 0.467 5.017 4.550 0.000 0.000 0.346 86 Y C -0.756 175.071 175.900 -0.121 0.000 0.976 86 Y CA -0.852 57.261 58.100 0.021 0.000 1.044 86 Y CB 1.491 40.026 38.460 0.125 0.000 1.230 86 Y HN 0.243 nan 8.280 nan 0.000 0.455 87 Y N 1.048 121.576 120.300 0.380 0.000 2.477 87 Y HA 0.559 5.109 4.550 -0.000 0.000 0.347 87 Y C -0.144 175.861 175.900 0.175 0.000 0.981 87 Y CA -1.425 56.831 58.100 0.261 0.000 1.033 87 Y CB 1.556 40.111 38.460 0.158 0.000 1.245 87 Y HN 0.768 nan 8.280 nan 0.000 0.455 88 c N 2.211 120.843 118.600 0.054 0.000 2.364 88 c HA 0.893 5.463 4.570 -0.000 0.000 0.356 88 c C -0.578 173.453 174.090 -0.098 0.000 1.201 88 c CA -1.029 55.061 56.329 -0.399 0.000 2.227 88 c CB 0.559 42.512 42.510 -0.928 0.000 2.387 88 c HN 0.807 nan 8.230 nan 0.000 0.546 89 L N 2.521 123.615 121.223 -0.216 0.000 2.410 89 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 89 L C -0.515 176.161 176.870 -0.323 0.000 0.983 89 L CA -0.174 54.490 54.840 -0.292 0.000 0.822 89 L CB 1.922 43.844 42.059 -0.228 0.000 1.285 89 L HN 0.971 nan 8.230 nan 0.000 0.409 90 Q N 3.323 122.896 119.800 -0.377 0.000 2.235 90 Q HA 0.537 4.877 4.340 -0.000 0.000 0.256 90 Q C -1.324 174.495 176.000 -0.302 0.000 0.951 90 Q CA -0.141 55.411 55.803 -0.418 0.000 0.890 90 Q CB 1.344 29.851 28.738 -0.386 0.000 1.279 90 Q HN 0.635 nan 8.270 nan 0.000 0.444 91 Y N -0.588 119.572 120.300 -0.234 0.000 2.629 91 Y HA 0.774 5.324 4.550 -0.000 0.000 0.282 91 Y C 0.495 176.171 175.900 -0.373 0.000 0.994 91 Y CA -0.565 57.359 58.100 -0.294 0.000 1.126 91 Y CB -0.008 38.344 38.460 -0.180 0.000 1.187 91 Y HN 0.708 nan 8.280 nan 0.000 0.600 92 A N -0.303 122.267 122.820 -0.417 0.000 2.115 92 A HA 0.361 4.681 4.320 -0.000 0.000 0.211 92 A C 0.865 178.199 177.584 -0.415 0.000 1.169 92 A CA 0.722 52.460 52.037 -0.499 0.000 0.787 92 A CB 0.188 18.996 19.000 -0.319 0.000 0.858 92 A HN 0.343 nan 8.150 nan 0.000 0.474 93 S N -1.486 113.960 115.700 -0.423 0.000 2.564 93 S HA 0.693 5.163 4.470 -0.000 0.000 0.274 93 S C -1.607 172.684 174.600 -0.514 0.000 1.124 93 S CA -0.614 57.381 58.200 -0.343 0.000 0.869 93 S CB 0.668 63.756 63.200 -0.187 0.000 1.105 93 S HN 0.135 nan 8.310 nan 0.000 0.472 94 F N 3.526 123.434 119.950 -0.070 0.000 2.404 94 F HA 0.512 5.039 4.527 -0.000 0.000 0.339 94 F C -1.415 174.357 175.800 -0.046 0.000 1.105 94 F CA -1.534 56.433 58.000 -0.056 0.000 1.087 94 F CB 0.794 39.767 39.000 -0.046 0.000 1.143 94 F HN 0.410 nan 8.300 nan 0.000 0.491 95 P HA 0.244 nan 4.420 nan 0.000 0.277 95 P C -0.456 176.813 177.300 -0.051 0.000 1.240 95 P CA -0.676 62.496 63.100 0.120 0.000 0.798 95 P CB 0.689 32.437 31.700 0.081 0.000 0.979 96 R N 0.997 121.445 120.500 -0.087 0.000 2.640 96 R HA 0.307 4.647 4.340 -0.000 0.000 0.270 96 R C 0.617 176.782 176.300 -0.226 0.000 1.024 96 R CA 0.461 56.420 56.100 -0.235 0.000 1.085 96 R CB -0.682 29.480 30.300 -0.230 0.000 0.963 96 R HN 0.717 nan 8.270 nan 0.000 0.426 97 T N -1.130 113.223 114.554 -0.335 0.000 2.883 97 T HA 0.702 5.052 4.350 -0.000 0.000 0.301 97 T C -0.571 173.891 174.700 -0.396 0.000 1.158 97 T CA -0.768 61.188 62.100 -0.239 0.000 1.007 97 T CB 1.233 70.040 68.868 -0.101 0.000 1.186 97 T HN 0.254 nan 8.240 nan 0.000 0.499 98 F N 0.153 120.080 119.950 -0.038 0.000 2.538 98 F HA 0.718 5.245 4.527 -0.000 0.000 0.325 98 F C 1.219 177.029 175.800 0.017 0.000 1.066 98 F CA -0.662 57.326 58.000 -0.020 0.000 0.946 98 F CB 1.737 40.730 39.000 -0.012 0.000 1.199 98 F HN 1.032 nan 8.300 nan 0.000 0.473 99 G N 0.049 108.991 108.800 0.237 0.000 2.636 99 G HA2 0.361 4.321 3.960 -0.000 0.000 0.246 99 G HA3 0.361 4.321 3.960 -0.000 0.000 0.246 99 G C 0.947 176.021 174.900 0.290 0.000 1.216 99 G CA -0.191 45.023 45.100 0.189 0.000 0.854 99 G HN 0.963 nan 8.290 nan 0.000 0.572 100 G N -1.045 107.874 108.800 0.199 0.000 2.744 100 G HA2 0.476 4.436 3.960 -0.000 0.000 0.211 100 G HA3 0.476 4.436 3.960 -0.000 0.000 0.211 100 G C 0.980 175.975 174.900 0.159 0.000 1.143 100 G CA 0.915 46.131 45.100 0.194 0.000 0.788 100 G HN 1.968 nan 8.290 nan 0.000 0.534 101 G N -1.893 106.925 108.800 0.030 0.000 2.675 101 G HA2 0.172 4.132 3.960 -0.000 0.000 0.686 101 G HA3 0.172 4.132 3.960 -0.000 0.000 0.686 101 G C -0.631 174.190 174.900 -0.132 0.000 1.215 101 G CA -0.396 44.478 45.100 -0.377 0.000 0.777 101 G HN 0.589 nan 8.290 nan 0.000 0.638 102 T N 1.950 116.436 114.554 -0.113 0.000 2.848 102 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 102 T C -0.178 174.561 174.700 0.064 0.000 0.995 102 T CA -0.661 61.455 62.100 0.027 0.000 0.970 102 T CB 1.536 70.459 68.868 0.092 0.000 0.976 102 T HN 0.604 nan 8.240 nan 0.000 0.441 103 K N 2.397 122.841 120.400 0.074 0.000 2.253 103 K HA 0.549 4.869 4.320 -0.000 0.000 0.277 103 K C -0.876 175.829 176.600 0.175 0.000 1.053 103 K CA -0.656 55.703 56.287 0.120 0.000 0.892 103 K CB 0.816 33.371 32.500 0.092 0.000 1.102 103 K HN 0.251 nan 8.250 nan 0.000 0.469 104 L N 3.826 125.200 121.223 0.252 0.000 2.276 104 L HA 0.350 4.690 4.340 -0.000 0.000 0.286 104 L C -0.745 176.387 176.870 0.437 0.000 1.024 104 L CA -0.279 54.739 54.840 0.296 0.000 0.826 104 L CB 0.433 42.649 42.059 0.262 0.000 1.211 104 L HN 0.741 nan 8.230 nan 0.000 0.422 105 E N 4.437 124.889 120.200 0.420 0.000 2.320 105 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 105 E C -0.864 175.842 176.600 0.177 0.000 0.923 105 E CA -0.896 55.710 56.400 0.343 0.000 0.796 105 E CB 1.615 31.503 29.700 0.314 0.000 1.262 105 E HN 0.347 nan 8.360 nan 0.000 0.428 106 I N 1.843 122.271 120.570 -0.237 0.000 2.371 106 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 106 I C -0.135 175.861 176.117 -0.201 0.000 1.028 106 I CA -0.369 60.596 61.300 -0.558 0.000 1.345 106 I CB 0.614 38.099 38.000 -0.859 0.000 1.407 106 I HN 0.709 nan 8.210 nan 0.000 0.501 107 K N 8.756 129.087 120.400 -0.114 0.000 2.298 107 K HA 0.360 4.680 4.320 -0.000 0.000 0.280 107 K C -0.405 176.021 176.600 -0.290 0.000 1.032 107 K CA -0.279 55.965 56.287 -0.071 0.000 0.958 107 K CB 0.814 33.340 32.500 0.043 0.000 0.978 107 K HN 0.809 nan 8.250 nan 0.000 0.472 108 R N 0.380 120.557 120.500 -0.539 0.000 2.810 108 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 108 R C -0.974 175.154 176.300 -0.285 0.000 1.061 108 R CA -0.953 54.862 56.100 -0.474 0.000 0.943 108 R CB 0.373 30.318 30.300 -0.591 0.000 1.237 108 R HN 0.615 nan 8.270 nan 0.000 0.459 109 T N -1.026 113.450 114.554 -0.130 0.000 2.828 109 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 109 T C 0.551 175.359 174.700 0.178 0.000 1.019 109 T CA -0.799 61.322 62.100 0.035 0.000 1.031 109 T CB 0.975 69.858 68.868 0.025 0.000 1.001 109 T HN 0.310 nan 8.240 nan 0.000 0.531 110 V N 1.605 121.663 119.914 0.240 0.000 2.599 110 V HA 0.442 4.562 4.120 -0.000 0.000 0.300 110 V C 0.700 176.949 176.094 0.258 0.000 1.034 110 V CA 0.142 62.624 62.300 0.303 0.000 1.115 110 V CB -0.074 31.862 31.823 0.188 0.000 0.934 110 V HN 1.225 nan 8.190 nan 0.000 0.485 111 A N 4.839 127.865 122.820 0.343 0.000 2.353 111 A HA 0.825 5.145 4.320 -0.000 0.000 0.299 111 A C -0.006 177.737 177.584 0.266 0.000 1.089 111 A CA -0.221 51.967 52.037 0.251 0.000 0.736 111 A CB 1.236 20.360 19.000 0.207 0.000 1.195 111 A HN 1.275 nan 8.150 nan 0.000 0.447 112 A N 4.298 127.223 122.820 0.174 0.000 2.407 112 A HA 0.687 5.007 4.320 -0.000 0.000 0.248 112 A C -2.157 175.431 177.584 0.007 0.000 1.082 112 A CA -1.151 50.942 52.037 0.092 0.000 0.785 112 A CB -0.312 18.731 19.000 0.072 0.000 1.020 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.188 nan 4.420 nan 0.000 0.274 113 P C -0.452 176.828 177.300 -0.034 0.000 1.231 113 P CA -0.215 62.859 63.100 -0.043 0.000 0.790 113 P CB 0.877 32.410 31.700 -0.278 0.000 0.951 114 S N 0.609 116.334 115.700 0.041 0.000 2.523 114 S HA 0.315 4.785 4.470 -0.000 0.000 0.275 114 S C 0.089 174.611 174.600 -0.129 0.000 1.281 114 S CA -0.468 57.704 58.200 -0.047 0.000 1.050 114 S CB 0.231 63.509 63.200 0.129 0.000 0.937 114 S HN 0.193 nan 8.310 nan 0.000 0.492 115 V N 4.762 124.428 119.914 -0.414 0.000 2.495 115 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 115 V C -0.973 174.749 176.094 -0.620 0.000 1.031 115 V CA -0.655 61.455 62.300 -0.318 0.000 0.871 115 V CB 0.920 32.603 31.823 -0.234 0.000 0.988 115 V HN 0.751 nan 8.190 nan 0.000 0.432 116 F N 4.264 124.150 119.950 -0.107 0.000 2.556 116 F HA 0.680 5.207 4.527 -0.000 0.000 0.314 116 F C -0.213 175.391 175.800 -0.326 0.000 1.106 116 F CA -0.643 57.210 58.000 -0.245 0.000 0.911 116 F CB 1.959 40.774 39.000 -0.308 0.000 1.190 116 F HN 0.330 nan 8.300 nan 0.000 0.448 117 I N 2.623 123.063 120.570 -0.216 0.000 2.569 117 I HA 0.588 4.758 4.170 -0.000 0.000 0.296 117 I C -1.727 174.195 176.117 -0.325 0.000 1.028 117 I CA -0.760 60.486 61.300 -0.091 0.000 1.082 117 I CB 1.455 39.563 38.000 0.181 0.000 1.264 117 I HN 0.434 nan 8.210 nan 0.000 0.429 118 F N 7.197 127.259 119.950 0.187 0.000 2.460 118 F HA 0.545 5.072 4.527 -0.000 0.000 0.341 118 F C -2.275 173.461 175.800 -0.107 0.000 1.130 118 F CA -2.279 55.729 58.000 0.014 0.000 0.962 118 F CB 1.195 40.214 39.000 0.031 0.000 1.171 118 F HN 0.247 nan 8.300 nan 0.000 0.436 119 P HA 0.218 nan 4.420 nan 0.000 0.273 119 P C -2.570 174.613 177.300 -0.196 0.000 1.250 119 P CA -1.233 61.574 63.100 -0.489 0.000 0.793 119 P CB 0.038 31.235 31.700 -0.838 0.000 1.011 120 P HA 0.028 nan 4.420 nan 0.000 0.267 120 P C -0.156 177.042 177.300 -0.171 0.000 1.200 120 P CA 0.154 63.096 63.100 -0.263 0.000 0.772 120 P CB 0.081 31.480 31.700 -0.500 0.000 0.855 121 S N 1.025 116.648 115.700 -0.127 0.000 2.585 121 S HA 0.086 4.556 4.470 -0.000 0.000 0.273 121 S C 0.861 175.417 174.600 -0.074 0.000 1.339 121 S CA -0.351 57.796 58.200 -0.087 0.000 1.028 121 S CB 0.467 63.621 63.200 -0.077 0.000 0.906 121 S HN 0.345 nan 8.310 nan 0.000 0.528 122 D N 1.018 121.392 120.400 -0.044 0.000 2.149 122 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 122 D C 1.739 178.021 176.300 -0.030 0.000 0.990 122 D CA 1.527 55.512 54.000 -0.025 0.000 0.839 122 D CB -0.241 40.553 40.800 -0.010 0.000 0.948 122 D HN 0.892 nan 8.370 nan 0.000 0.460 123 E N 0.552 120.730 120.200 -0.037 0.000 2.051 123 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 123 E C 2.020 178.595 176.600 -0.041 0.000 0.991 123 E CA 1.026 57.406 56.400 -0.035 0.000 0.799 123 E CB 0.007 29.685 29.700 -0.037 0.000 0.748 123 E HN 0.279 nan 8.360 nan 0.000 0.449 124 Q N 0.306 120.071 119.800 -0.058 0.000 2.119 124 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 124 Q C 2.385 178.347 176.000 -0.063 0.000 0.972 124 Q CA 1.123 56.886 55.803 -0.067 0.000 0.847 124 Q CB -0.049 28.634 28.738 -0.092 0.000 0.903 124 Q HN 0.367 nan 8.270 nan 0.000 0.433 125 L N 0.583 121.767 121.223 -0.066 0.000 2.191 125 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 125 L C 2.491 179.353 176.870 -0.015 0.000 1.103 125 L CA 0.821 55.633 54.840 -0.046 0.000 0.769 125 L CB -0.358 41.686 42.059 -0.026 0.000 0.908 125 L HN 0.131 nan 8.230 nan 0.000 0.438 126 K N 0.178 120.569 120.400 -0.015 0.000 2.152 126 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 126 K C 1.873 178.468 176.600 -0.007 0.000 1.048 126 K CA 1.709 57.993 56.287 -0.006 0.000 0.933 126 K CB -0.216 32.279 32.500 -0.008 0.000 0.721 126 K HN 0.423 nan 8.250 nan 0.000 0.447 127 S N -1.373 114.318 115.700 -0.015 0.000 2.583 127 S HA 0.303 4.773 4.470 -0.000 0.000 0.239 127 S C 1.083 175.675 174.600 -0.013 0.000 0.966 127 S CA 0.251 58.442 58.200 -0.014 0.000 0.973 127 S CB 0.685 63.874 63.200 -0.019 0.000 0.794 127 S HN 0.389 nan 8.310 nan 0.000 0.463 128 G N 0.028 108.823 108.800 -0.009 0.000 2.213 128 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 128 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 128 G C 0.127 175.021 174.900 -0.010 0.000 0.992 128 G CA 0.031 45.129 45.100 -0.003 0.000 0.632 128 G HN 0.649 nan 8.290 nan 0.000 0.511 129 T N 0.354 114.888 114.554 -0.034 0.000 2.900 129 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 129 T C -0.396 174.242 174.700 -0.103 0.000 1.044 129 T CA 0.423 62.492 62.100 -0.050 0.000 0.995 129 T CB 1.965 70.804 68.868 -0.049 0.000 1.072 129 T HN 1.462 nan 8.240 nan 0.000 0.473 130 A N 1.746 124.481 122.820 -0.141 0.000 2.330 130 A HA 0.751 5.071 4.320 -0.000 0.000 0.313 130 A C -0.312 177.118 177.584 -0.258 0.000 1.124 130 A CA -0.630 51.233 52.037 -0.289 0.000 0.774 130 A CB 1.077 19.759 19.000 -0.530 0.000 1.198 130 A HN 0.635 nan 8.150 nan 0.000 0.465 131 S N 1.077 116.628 115.700 -0.250 0.000 2.456 131 S HA 0.565 5.035 4.470 -0.000 0.000 0.316 131 S C -0.340 174.147 174.600 -0.188 0.000 1.089 131 S CA -0.438 57.645 58.200 -0.195 0.000 1.101 131 S CB 1.264 64.388 63.200 -0.127 0.000 0.995 131 S HN 0.620 nan 8.310 nan 0.000 0.468 132 V N 3.936 123.731 119.914 -0.197 0.000 2.435 132 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 132 V C -0.281 175.854 176.094 0.069 0.000 1.030 132 V CA -0.699 61.564 62.300 -0.062 0.000 0.881 132 V CB 1.562 33.333 31.823 -0.086 0.000 0.983 132 V HN 0.615 nan 8.190 nan 0.000 0.445 133 V N 3.565 123.696 119.914 0.362 0.000 2.540 133 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 133 V C -0.301 176.200 176.094 0.679 0.000 1.035 133 V CA -0.484 62.109 62.300 0.488 0.000 0.873 133 V CB 1.860 33.889 31.823 0.343 0.000 0.992 133 V HN 1.054 nan 8.190 nan 0.000 0.428 134 C N 6.981 126.661 119.300 0.633 0.000 2.345 134 C HA 0.811 5.271 4.460 -0.000 0.000 0.323 134 C C -0.651 174.513 174.990 0.289 0.000 1.276 134 C CA -0.611 58.598 59.018 0.318 0.000 1.543 134 C CB 0.455 28.129 27.740 -0.110 0.000 2.211 134 C HN 0.853 nan 8.230 nan 0.000 0.493 135 L N 6.797 128.197 121.223 0.295 0.000 2.313 135 L HA 0.754 5.094 4.340 -0.000 0.000 0.283 135 L C -1.205 175.825 176.870 0.267 0.000 1.013 135 L CA -0.149 54.885 54.840 0.324 0.000 0.816 135 L CB 1.315 43.640 42.059 0.443 0.000 1.236 135 L HN 0.614 nan 8.230 nan 0.000 0.419 136 L N 5.232 126.593 121.223 0.231 0.000 2.276 136 L HA 0.498 4.838 4.340 -0.000 0.000 0.286 136 L C -0.356 176.753 176.870 0.399 0.000 1.024 136 L CA -0.051 54.908 54.840 0.199 0.000 0.826 136 L CB 0.934 42.979 42.059 -0.022 0.000 1.211 136 L HN 0.630 nan 8.230 nan 0.000 0.422 137 N N 2.278 121.199 118.700 0.368 0.000 2.408 137 N HA 0.345 5.085 4.740 -0.000 0.000 0.280 137 N C -0.560 175.124 175.510 0.291 0.000 1.002 137 N CA -0.362 52.883 53.050 0.326 0.000 0.907 137 N CB 0.624 39.309 38.487 0.331 0.000 1.161 137 N HN 0.441 nan 8.380 nan 0.000 0.488 138 N N 1.431 120.232 118.700 0.168 0.000 2.641 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.267 138 N C -1.569 174.023 175.510 0.137 0.000 1.087 138 N CA 1.040 54.129 53.050 0.065 0.000 0.731 138 N CB -1.261 37.266 38.487 0.066 0.000 0.886 138 N HN 0.466 nan 8.380 nan 0.000 0.547 139 F N -1.405 118.585 119.950 0.067 0.000 2.575 139 F HA 0.841 5.368 4.527 -0.000 0.000 0.330 139 F C -0.430 175.524 175.800 0.258 0.000 1.056 139 F CA -1.409 56.610 58.000 0.032 0.000 0.964 139 F CB 1.362 40.196 39.000 -0.277 0.000 1.258 139 F HN 0.048 nan 8.300 nan 0.000 0.484 140 Y N 2.402 122.946 120.300 0.407 0.000 2.442 140 Y HA 0.518 5.068 4.550 -0.000 0.000 0.330 140 Y C -2.949 173.257 175.900 0.510 0.000 1.100 140 Y CA -2.199 56.147 58.100 0.411 0.000 1.034 140 Y CB 2.541 41.123 38.460 0.204 0.000 1.285 140 Y HN 0.529 nan 8.280 nan 0.000 0.440 141 P HA 0.222 nan 4.420 nan 0.000 0.293 141 P C 0.024 177.308 177.300 -0.026 0.000 1.304 141 P CA -0.181 62.399 63.100 -0.865 0.000 0.767 141 P CB 1.330 32.571 31.700 -0.766 0.000 1.247 142 R N -0.467 119.861 120.500 -0.288 0.000 2.148 142 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 142 R C 0.080 176.418 176.300 0.063 0.000 1.103 142 R CA 0.870 56.759 56.100 -0.353 0.000 0.983 142 R CB -0.244 29.443 30.300 -1.023 0.000 0.874 142 R HN 0.457 nan 8.270 nan 0.000 0.451 143 E N 0.359 120.552 120.200 -0.012 0.000 2.366 143 E HA 0.232 4.582 4.350 -0.000 0.000 0.266 143 E C -0.992 175.664 176.600 0.093 0.000 1.015 143 E CA 0.434 56.838 56.400 0.006 0.000 0.906 143 E CB 1.433 31.091 29.700 -0.070 0.000 0.979 143 E HN 0.362 nan 8.360 nan 0.000 0.443 144 A N 3.186 126.029 122.820 0.039 0.000 2.574 144 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 144 A C -1.280 176.265 177.584 -0.065 0.000 1.062 144 A CA -0.903 51.108 52.037 -0.043 0.000 0.686 144 A CB 1.509 20.319 19.000 -0.315 0.000 1.285 144 A HN 0.326 nan 8.150 nan 0.000 0.403 145 K N 1.227 121.576 120.400 -0.085 0.000 2.450 145 K HA 0.635 4.955 4.320 -0.000 0.000 0.257 145 K C -1.768 174.767 176.600 -0.107 0.000 0.953 145 K CA -0.260 55.983 56.287 -0.072 0.000 0.844 145 K CB 1.547 34.013 32.500 -0.057 0.000 1.103 145 K HN 0.511 nan 8.250 nan 0.000 0.429 146 V N 5.469 125.323 119.914 -0.101 0.000 2.417 146 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 146 V C -0.594 175.407 176.094 -0.154 0.000 1.024 146 V CA -0.635 61.562 62.300 -0.171 0.000 0.861 146 V CB 1.469 33.189 31.823 -0.171 0.000 0.985 146 V HN 0.748 nan 8.190 nan 0.000 0.436 147 Q N 3.456 123.131 119.800 -0.208 0.000 2.337 147 Q HA 0.453 4.793 4.340 -0.000 0.000 0.266 147 Q C -1.562 174.311 176.000 -0.212 0.000 1.023 147 Q CA -0.524 55.208 55.803 -0.120 0.000 0.829 147 Q CB 2.727 31.426 28.738 -0.065 0.000 1.306 147 Q HN 0.696 nan 8.270 nan 0.000 0.449 148 W N 1.906 123.211 121.300 0.008 0.000 2.469 148 W HA 0.436 5.097 4.660 0.000 0.000 0.320 148 W C -0.069 176.440 176.519 -0.017 0.000 1.086 148 W CA -0.398 56.957 57.345 0.016 0.000 1.211 148 W CB 1.343 30.830 29.460 0.046 0.000 1.298 148 W HN 0.279 nan 8.180 nan 0.000 0.525 149 K N 1.813 122.353 120.400 0.233 0.000 2.422 149 K HA 0.702 5.022 4.320 -0.000 0.000 0.251 149 K C -1.491 175.093 176.600 -0.025 0.000 0.933 149 K CA -1.100 55.225 56.287 0.062 0.000 0.798 149 K CB 2.645 35.137 32.500 -0.013 0.000 1.238 149 K HN 0.125 nan 8.250 nan 0.000 0.428 150 V N 2.521 122.337 119.914 -0.164 0.000 2.443 150 V HA 0.134 4.254 4.120 -0.000 0.000 0.293 150 V C -0.577 175.291 176.094 -0.377 0.000 1.021 150 V CA -0.744 61.302 62.300 -0.423 0.000 0.848 150 V CB 1.386 32.923 31.823 -0.477 0.000 0.998 150 V HN 0.873 nan 8.190 nan 0.000 0.424 151 D N 4.518 124.701 120.400 -0.363 0.000 2.701 151 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 151 D C 0.987 177.205 176.300 -0.138 0.000 1.155 151 D CA 1.264 55.143 54.000 -0.201 0.000 0.649 151 D CB -0.697 40.036 40.800 -0.112 0.000 1.050 151 D HN 0.885 nan 8.370 nan 0.000 0.425 152 N N -3.227 115.394 118.700 -0.132 0.000 2.909 152 N HA -0.231 4.509 4.740 -0.000 0.000 0.242 152 N C 0.179 175.644 175.510 -0.074 0.000 0.975 152 N CA 1.297 54.295 53.050 -0.087 0.000 0.921 152 N CB -1.255 37.191 38.487 -0.068 0.000 1.112 152 N HN 0.555 nan 8.380 nan 0.000 0.581 153 A N 0.951 123.713 122.820 -0.096 0.000 2.347 153 A HA 0.476 4.796 4.320 -0.000 0.000 0.287 153 A C 0.509 178.061 177.584 -0.052 0.000 1.199 153 A CA -0.370 51.620 52.037 -0.078 0.000 0.851 153 A CB 0.395 19.329 19.000 -0.111 0.000 1.118 153 A HN 0.278 nan 8.150 nan 0.000 0.525 154 L N 2.992 124.200 121.223 -0.024 0.000 2.513 154 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 154 L C 0.181 177.064 176.870 0.022 0.000 1.187 154 L CA 0.773 55.616 54.840 0.005 0.000 0.895 154 L CB 0.357 42.418 42.059 0.004 0.000 1.147 154 L HN 0.684 nan 8.230 nan 0.000 0.483 155 Q N 3.316 123.157 119.800 0.068 0.000 2.222 155 Q HA 0.446 4.786 4.340 -0.000 0.000 0.252 155 Q C -0.710 175.338 176.000 0.081 0.000 0.926 155 Q CA -0.326 55.520 55.803 0.071 0.000 0.899 155 Q CB 1.730 30.532 28.738 0.107 0.000 1.250 155 Q HN 0.680 nan 8.270 nan 0.000 0.441 156 S N -0.699 115.033 115.700 0.054 0.000 2.619 156 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 156 S C 0.300 174.924 174.600 0.039 0.000 1.150 156 S CA 0.401 58.631 58.200 0.051 0.000 0.978 156 S CB 0.712 63.933 63.200 0.035 0.000 1.041 156 S HN 0.877 nan 8.310 nan 0.000 0.485 157 G N 4.087 112.914 108.800 0.046 0.000 2.176 157 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 157 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 157 G C 0.115 175.027 174.900 0.021 0.000 0.979 157 G CA 0.475 45.595 45.100 0.033 0.000 0.641 157 G HN 1.067 nan 8.290 nan 0.000 0.530 158 N N 0.184 118.891 118.700 0.012 0.000 2.282 158 N HA 0.367 5.107 4.740 -0.000 0.000 0.240 158 N C 0.259 175.734 175.510 -0.059 0.000 1.182 158 N CA 0.501 53.538 53.050 -0.023 0.000 0.874 158 N CB 0.307 38.772 38.487 -0.036 0.000 1.126 158 N HN 0.799 nan 8.380 nan 0.000 0.516 159 S N -0.983 114.713 115.700 -0.006 0.000 2.570 159 S HA 0.627 5.097 4.470 -0.000 0.000 0.286 159 S C -0.809 173.830 174.600 0.065 0.000 1.099 159 S CA -0.814 57.389 58.200 0.005 0.000 0.913 159 S CB 2.298 65.573 63.200 0.124 0.000 1.085 159 S HN 0.142 nan 8.310 nan 0.000 0.480 160 Q N 0.491 120.337 119.800 0.077 0.000 2.397 160 Q HA 0.566 4.906 4.340 -0.000 0.000 0.275 160 Q C -1.241 174.834 176.000 0.125 0.000 1.090 160 Q CA -0.777 55.078 55.803 0.086 0.000 0.809 160 Q CB 2.607 31.377 28.738 0.053 0.000 1.362 160 Q HN 0.895 nan 8.270 nan 0.000 0.431 161 E N -0.290 119.980 120.200 0.117 0.000 2.393 161 E HA 0.766 5.116 4.350 -0.000 0.000 0.273 161 E C -1.226 175.436 176.600 0.104 0.000 0.918 161 E CA -0.921 55.558 56.400 0.131 0.000 0.773 161 E CB 2.071 31.858 29.700 0.144 0.000 1.275 161 E HN 0.534 nan 8.360 nan 0.000 0.451 162 S N 0.039 115.806 115.700 0.111 0.000 2.607 162 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 162 S C -1.121 173.551 174.600 0.119 0.000 1.148 162 S CA -0.768 57.491 58.200 0.098 0.000 0.833 162 S CB 1.642 64.889 63.200 0.078 0.000 1.130 162 S HN 0.428 nan 8.310 nan 0.000 0.470 163 V N 1.960 121.940 119.914 0.110 0.000 2.656 163 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 163 V C 0.611 176.776 176.094 0.119 0.000 1.051 163 V CA -0.449 61.929 62.300 0.130 0.000 0.893 163 V CB 1.851 33.743 31.823 0.115 0.000 0.999 163 V HN 1.199 nan 8.190 nan 0.000 0.426 164 T N 0.863 115.491 114.554 0.123 0.000 2.788 164 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 164 T C 0.060 174.851 174.700 0.152 0.000 1.007 164 T CA -0.613 61.546 62.100 0.099 0.000 1.005 164 T CB 0.708 69.605 68.868 0.049 0.000 1.012 164 T HN 0.683 nan 8.240 nan 0.000 0.530 165 E N 0.507 120.762 120.200 0.091 0.000 2.408 165 E HA 0.059 4.409 4.350 -0.000 0.000 0.259 165 E C 0.175 176.749 176.600 -0.044 0.000 1.110 165 E CA -0.392 56.059 56.400 0.085 0.000 0.929 165 E CB 0.439 30.165 29.700 0.043 0.000 0.971 165 E HN 0.623 nan 8.360 nan 0.000 0.438 166 Q N 1.829 121.542 119.800 -0.146 0.000 2.300 166 Q HA -0.084 4.256 4.340 -0.000 0.000 0.280 166 Q C -0.743 175.074 176.000 -0.305 0.000 1.033 166 Q CA 0.001 55.480 55.803 -0.540 0.000 0.903 166 Q CB 0.500 28.952 28.738 -0.477 0.000 1.195 166 Q HN 0.351 nan 8.270 nan 0.000 0.386 167 D N 1.254 121.458 120.400 -0.327 0.000 2.458 167 D HA -0.059 4.581 4.640 -0.000 0.000 0.243 167 D C 0.938 177.139 176.300 -0.164 0.000 1.146 167 D CA 0.651 54.533 54.000 -0.195 0.000 0.877 167 D CB 0.892 41.587 40.800 -0.176 0.000 1.176 167 D HN 0.589 nan 8.370 nan 0.000 0.461 168 S N 3.524 119.158 115.700 -0.109 0.000 2.423 168 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 168 S C 1.458 176.005 174.600 -0.087 0.000 1.014 168 S CA 0.560 58.708 58.200 -0.088 0.000 0.965 168 S CB 0.001 63.169 63.200 -0.053 0.000 0.785 168 S HN 0.382 nan 8.310 nan 0.000 0.495 169 K N 1.540 121.890 120.400 -0.084 0.000 2.168 169 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 169 K C 1.066 177.611 176.600 -0.091 0.000 1.049 169 K CA 1.411 57.653 56.287 -0.074 0.000 0.974 169 K CB -0.313 32.154 32.500 -0.055 0.000 0.792 169 K HN 0.712 nan 8.250 nan 0.000 0.463 170 D N -1.360 118.975 120.400 -0.109 0.000 2.500 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 170 D C -0.197 176.002 176.300 -0.168 0.000 1.159 170 D CA -0.056 53.874 54.000 -0.116 0.000 0.828 170 D CB 0.466 41.217 40.800 -0.081 0.000 1.039 170 D HN -0.138 nan 8.370 nan 0.000 0.512 171 S N -0.761 114.810 115.700 -0.215 0.000 3.380 171 S HA -0.189 4.281 4.470 -0.000 0.000 0.300 171 S C 0.647 175.053 174.600 -0.323 0.000 1.255 171 S CA 1.167 59.189 58.200 -0.296 0.000 0.963 171 S CB -2.554 60.447 63.200 -0.332 0.000 1.106 171 S HN 0.856 nan 8.310 nan 0.000 0.629 172 T N -1.238 113.153 114.554 -0.271 0.000 2.862 172 T HA 0.726 5.076 4.350 -0.000 0.000 0.276 172 T C -0.258 174.135 174.700 -0.512 0.000 0.974 172 T CA -0.549 61.416 62.100 -0.225 0.000 0.966 172 T CB 0.871 69.676 68.868 -0.105 0.000 1.072 172 T HN 0.179 nan 8.240 nan 0.000 0.538 173 Y N -0.822 119.257 120.300 -0.369 0.000 2.562 173 Y HA 0.653 5.203 4.550 -0.000 0.000 0.343 173 Y C 0.419 175.831 175.900 -0.813 0.000 1.025 173 Y CA -0.887 56.878 58.100 -0.560 0.000 1.082 173 Y CB 2.589 40.654 38.460 -0.658 0.000 1.264 173 Y HN 0.771 nan 8.280 nan 0.000 0.478 174 S N 1.913 117.472 115.700 -0.236 0.000 2.599 174 S HA 0.735 5.205 4.470 -0.000 0.000 0.287 174 S C -1.731 172.998 174.600 0.215 0.000 1.105 174 S CA -0.815 57.399 58.200 0.023 0.000 0.899 174 S CB 2.040 65.291 63.200 0.085 0.000 1.100 174 S HN 0.581 nan 8.310 nan 0.000 0.482 175 L N 1.409 122.873 121.223 0.402 0.000 2.431 175 L HA 0.773 5.113 4.340 -0.000 0.000 0.266 175 L C -0.936 176.080 176.870 0.243 0.000 0.978 175 L CA -0.127 54.908 54.840 0.325 0.000 0.822 175 L CB 2.080 44.377 42.059 0.396 0.000 1.310 175 L HN 0.669 nan 8.230 nan 0.000 0.409 176 S N 2.441 118.260 115.700 0.197 0.000 2.478 176 S HA 0.662 5.132 4.470 -0.000 0.000 0.312 176 S C -1.057 173.667 174.600 0.207 0.000 1.094 176 S CA -0.371 57.948 58.200 0.198 0.000 1.081 176 S CB 1.552 64.847 63.200 0.158 0.000 1.007 176 S HN 0.657 nan 8.310 nan 0.000 0.475 177 S N 3.148 119.012 115.700 0.273 0.000 2.502 177 S HA 0.686 5.156 4.470 -0.000 0.000 0.304 177 S C -0.947 173.923 174.600 0.450 0.000 1.097 177 S CA -0.413 58.001 58.200 0.357 0.000 1.045 177 S CB 1.225 64.678 63.200 0.421 0.000 1.019 177 S HN 0.727 nan 8.310 nan 0.000 0.481 178 T N 4.953 119.665 114.554 0.264 0.000 2.786 178 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 178 T C -0.805 173.806 174.700 -0.147 0.000 0.992 178 T CA -0.400 61.749 62.100 0.082 0.000 0.954 178 T CB 1.019 69.903 68.868 0.026 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 4.897 125.795 121.223 -0.541 0.000 2.264 179 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 179 L C 0.279 176.920 176.870 -0.381 0.000 1.044 179 L CA -0.029 54.359 54.840 -0.753 0.000 0.807 179 L CB 0.722 41.859 42.059 -1.536 0.000 1.192 179 L HN 0.752 nan 8.230 nan 0.000 0.425 180 T N 4.120 118.535 114.554 -0.232 0.000 2.772 180 T HA 0.717 5.067 4.350 -0.000 0.000 0.288 180 T C -0.348 174.298 174.700 -0.089 0.000 0.994 180 T CA -0.637 61.378 62.100 -0.142 0.000 0.951 180 T CB 0.575 69.389 68.868 -0.089 0.000 0.933 180 T HN 0.468 nan 8.240 nan 0.000 0.447 181 L N 2.423 123.608 121.223 -0.063 0.000 2.323 181 L HA 0.680 5.020 4.340 -0.000 0.000 0.265 181 L C 0.715 177.596 176.870 0.019 0.000 1.012 181 L CA -1.295 53.553 54.840 0.013 0.000 0.820 181 L CB 2.238 44.361 42.059 0.106 0.000 1.334 181 L HN 0.850 nan 8.230 nan 0.000 0.427 182 S N -0.296 115.433 115.700 0.048 0.000 2.593 182 S HA 0.108 4.578 4.470 -0.000 0.000 0.269 182 S C 0.878 175.528 174.600 0.085 0.000 1.334 182 S CA -0.513 57.714 58.200 0.045 0.000 1.015 182 S CB 1.135 64.361 63.200 0.044 0.000 0.912 182 S HN 0.784 nan 8.310 nan 0.000 0.541 183 K N 0.989 121.428 120.400 0.065 0.000 2.103 183 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 183 K C 2.104 178.796 176.600 0.154 0.000 1.048 183 K CA 1.467 57.822 56.287 0.113 0.000 0.930 183 K CB -0.901 31.640 32.500 0.067 0.000 0.716 183 K HN 0.780 nan 8.250 nan 0.000 0.444 184 A N 1.408 124.290 122.820 0.102 0.000 1.877 184 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 184 A C 1.852 179.499 177.584 0.106 0.000 1.186 184 A CA 2.086 54.174 52.037 0.085 0.000 0.620 184 A CB -0.785 18.249 19.000 0.056 0.000 0.822 184 A HN 0.469 nan 8.150 nan 0.000 0.443 185 D N -1.986 118.499 120.400 0.142 0.000 2.104 185 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 185 D C 1.743 178.229 176.300 0.310 0.000 0.994 185 D CA 1.627 55.752 54.000 0.208 0.000 0.830 185 D CB -0.318 40.605 40.800 0.205 0.000 0.959 185 D HN 0.514 nan 8.370 nan 0.000 0.452 186 Y N 1.609 122.013 120.300 0.174 0.000 2.128 186 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 186 Y C 1.775 177.811 175.900 0.227 0.000 1.154 186 Y CA 1.824 60.051 58.100 0.212 0.000 1.149 186 Y CB -0.210 38.279 38.460 0.047 0.000 0.976 186 Y HN 0.050 nan 8.280 nan 0.000 0.505 187 E N -0.273 119.984 120.200 0.093 0.000 2.478 187 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 187 E C 1.486 178.049 176.600 -0.062 0.000 1.046 187 E CA 0.550 56.937 56.400 -0.022 0.000 0.870 187 E CB -0.044 29.688 29.700 0.052 0.000 0.818 187 E HN 0.483 nan 8.360 nan 0.000 0.527 188 K N 0.041 120.388 120.400 -0.089 0.000 2.404 188 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 188 K C 0.121 176.395 176.600 -0.543 0.000 1.023 188 K CA 0.287 56.403 56.287 -0.286 0.000 1.094 188 K CB 0.397 32.693 32.500 -0.339 0.000 0.841 188 K HN 0.091 nan 8.250 nan 0.000 0.523 189 H N -1.042 117.999 119.070 -0.049 0.000 2.865 189 H HA 0.177 4.733 4.556 0.000 0.000 0.372 189 H C 0.160 175.416 175.328 -0.120 0.000 1.173 189 H CA -0.532 55.449 56.048 -0.112 0.000 1.147 189 H CB 2.280 31.937 29.762 -0.176 0.000 1.805 189 H HN -0.183 nan 8.280 nan 0.000 0.553 190 K N 0.821 121.192 120.400 -0.047 0.000 2.273 190 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 190 K C -0.200 176.336 176.600 -0.107 0.000 1.072 190 K CA 0.362 56.624 56.287 -0.041 0.000 0.953 190 K CB 0.697 33.174 32.500 -0.038 0.000 1.043 190 K HN 0.194 nan 8.250 nan 0.000 0.477 191 V N 2.851 122.604 119.914 -0.269 0.000 2.364 191 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 191 V C -1.169 174.587 176.094 -0.564 0.000 1.036 191 V CA -0.602 61.523 62.300 -0.293 0.000 0.880 191 V CB 0.567 32.281 31.823 -0.182 0.000 0.991 191 V HN 0.139 nan 8.190 nan 0.000 0.460 192 Y N 3.231 123.266 120.300 -0.441 0.000 2.331 192 Y HA 0.737 5.287 4.550 -0.000 0.000 0.338 192 Y C 0.410 176.165 175.900 -0.242 0.000 0.976 192 Y CA -0.323 57.542 58.100 -0.391 0.000 1.137 192 Y CB 1.872 39.900 38.460 -0.720 0.000 1.172 192 Y HN 0.730 nan 8.280 nan 0.000 0.478 193 A N 1.892 124.763 122.820 0.086 0.000 2.498 193 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 193 A C -1.187 176.393 177.584 -0.006 0.000 1.075 193 A CA -0.793 51.269 52.037 0.041 0.000 0.714 193 A CB 0.669 19.643 19.000 -0.043 0.000 1.299 193 A HN 0.917 nan 8.150 nan 0.000 0.407 194 C N 0.408 119.570 119.300 -0.230 0.000 2.340 194 C HA 0.830 5.290 4.460 -0.000 0.000 0.323 194 C C -0.387 174.403 174.990 -0.333 0.000 1.260 194 C CA -0.653 58.027 59.018 -0.565 0.000 1.464 194 C CB 0.280 27.409 27.740 -1.017 0.000 2.156 194 C HN 0.958 nan 8.230 nan 0.000 0.476 195 E N 2.513 122.534 120.200 -0.299 0.000 2.145 195 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 195 E C -1.231 175.249 176.600 -0.199 0.000 0.906 195 E CA -0.382 55.900 56.400 -0.197 0.000 0.761 195 E CB 1.592 31.211 29.700 -0.135 0.000 1.116 195 E HN 0.725 nan 8.360 nan 0.000 0.408 196 V N 3.892 123.701 119.914 -0.175 0.000 2.495 196 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 196 V C 0.020 176.043 176.094 -0.118 0.000 1.031 196 V CA -0.624 61.575 62.300 -0.168 0.000 0.871 196 V CB 1.747 33.452 31.823 -0.197 0.000 0.988 196 V HN 0.849 nan 8.190 nan 0.000 0.432 197 T N 0.935 115.430 114.554 -0.098 0.000 2.887 197 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 197 T C -0.887 173.806 174.700 -0.012 0.000 1.021 197 T CA -0.651 61.415 62.100 -0.057 0.000 1.000 197 T CB 2.045 70.879 68.868 -0.057 0.000 1.034 197 T HN 0.860 nan 8.240 nan 0.000 0.467 198 H N 1.046 120.043 119.070 -0.121 0.000 3.094 198 H HA 0.158 4.714 4.556 -0.000 0.000 0.335 198 H C 0.332 175.620 175.328 -0.067 0.000 1.254 198 H CA -0.400 55.575 56.048 -0.121 0.000 1.240 198 H CB 2.339 31.992 29.762 -0.182 0.000 1.936 198 H HN 0.658 nan 8.280 nan 0.000 0.536 199 Q N 2.709 122.175 119.800 -0.556 0.000 2.217 199 Q HA -0.063 4.277 4.340 -0.000 0.000 0.209 199 Q C 1.695 177.635 176.000 -0.100 0.000 0.988 199 Q CA 2.451 58.075 55.803 -0.300 0.000 0.878 199 Q CB -0.505 28.022 28.738 -0.352 0.000 0.909 199 Q HN 0.768 nan 8.270 nan 0.000 0.424 200 G N -1.201 107.628 108.800 0.049 0.000 2.712 200 G HA2 0.146 4.106 3.960 -0.000 0.000 0.212 200 G HA3 0.146 4.106 3.960 -0.000 0.000 0.212 200 G C -0.029 174.941 174.900 0.116 0.000 1.142 200 G CA -0.190 45.018 45.100 0.180 0.000 0.789 200 G HN 0.266 nan 8.290 nan 0.000 0.535 201 L N 1.898 123.173 121.223 0.087 0.000 2.265 201 L HA 0.225 4.565 4.340 -0.000 0.000 0.289 201 L C 1.413 178.285 176.870 0.004 0.000 1.033 201 L CA -0.562 54.297 54.840 0.031 0.000 0.814 201 L CB 1.937 44.004 42.059 0.014 0.000 1.203 201 L HN 0.139 nan 8.230 nan 0.000 0.423 202 S N 0.238 115.937 115.700 -0.001 0.000 2.481 202 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 202 S C 0.693 175.282 174.600 -0.017 0.000 0.996 202 S CA 0.234 58.429 58.200 -0.009 0.000 0.942 202 S CB -0.177 63.019 63.200 -0.006 0.000 0.768 202 S HN 0.696 nan 8.310 nan 0.000 0.520 203 S N 0.060 115.747 115.700 -0.022 0.000 2.579 203 S HA 0.689 5.159 4.470 -0.000 0.000 0.272 203 S C -3.546 171.031 174.600 -0.038 0.000 1.141 203 S CA -1.663 56.519 58.200 -0.029 0.000 0.843 203 S CB 0.957 64.140 63.200 -0.028 0.000 1.122 203 S HN -0.030 nan 8.310 nan 0.000 0.468 204 P HA 0.335 nan 4.420 nan 0.000 0.269 204 P C -1.121 176.138 177.300 -0.068 0.000 1.209 204 P CA -0.443 62.621 63.100 -0.059 0.000 0.776 204 P CB 0.452 32.115 31.700 -0.062 0.000 0.876 205 V N 3.288 123.151 119.914 -0.086 0.000 2.398 205 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 205 V C 0.154 176.178 176.094 -0.117 0.000 1.026 205 V CA -0.089 62.151 62.300 -0.099 0.000 0.868 205 V CB 1.590 33.345 31.823 -0.114 0.000 0.982 205 V HN 0.514 nan 8.190 nan 0.000 0.443 206 T N 5.671 120.163 114.554 -0.104 0.000 2.792 206 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 206 T C -0.429 174.213 174.700 -0.097 0.000 0.990 206 T CA -0.790 61.245 62.100 -0.107 0.000 0.960 206 T CB 1.092 69.909 68.868 -0.085 0.000 0.939 206 T HN 0.383 nan 8.240 nan 0.000 0.439 207 K N 2.570 122.907 120.400 -0.104 0.000 2.221 207 K HA 0.760 5.080 4.320 -0.000 0.000 0.258 207 K C -0.261 176.340 176.600 0.000 0.000 0.944 207 K CA -0.666 55.583 56.287 -0.063 0.000 0.823 207 K CB 1.912 34.355 32.500 -0.094 0.000 1.113 207 K HN 0.810 nan 8.250 nan 0.000 0.431 208 S N 1.217 116.952 115.700 0.058 0.000 2.596 208 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 208 S C -0.910 173.811 174.600 0.203 0.000 1.155 208 S CA -0.963 57.286 58.200 0.080 0.000 0.827 208 S CB 1.124 64.317 63.200 -0.012 0.000 1.130 208 S HN 0.475 nan 8.310 nan 0.000 0.467 209 F N -0.801 119.234 119.950 0.141 0.000 2.643 209 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 209 F C -1.165 174.738 175.800 0.173 0.000 1.096 209 F CA -1.114 56.968 58.000 0.137 0.000 0.953 209 F CB 0.959 40.047 39.000 0.146 0.000 1.345 209 F HN 0.500 nan 8.300 nan 0.000 0.468 210 N N 1.694 120.573 118.700 0.299 0.000 2.421 210 N HA 0.261 5.001 4.740 -0.000 0.000 0.285 210 N C -0.826 174.920 175.510 0.393 0.000 1.027 210 N CA -0.684 52.493 53.050 0.212 0.000 0.918 210 N CB 2.042 40.605 38.487 0.127 0.000 1.152 210 N HN 0.761 nan 8.380 nan 0.000 0.485 211 R N 0.829 121.529 120.500 0.335 0.000 2.585 211 R HA 0.122 4.462 4.340 -0.000 0.000 0.275 211 R C 0.772 177.195 176.300 0.204 0.000 1.018 211 R CA 1.048 57.341 56.100 0.322 0.000 1.072 211 R CB -0.085 30.224 30.300 0.016 0.000 0.953 211 R HN 0.808 nan 8.270 nan 0.000 0.419 212 G N 2.691 111.616 108.800 0.208 0.000 2.160 212 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 212 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 212 G C -0.238 174.728 174.900 0.111 0.000 1.008 212 G CA 0.651 45.832 45.100 0.136 0.000 0.724 212 G HN 0.736 nan 8.290 nan 0.000 0.514 213 E N -0.297 119.983 120.200 0.133 0.000 2.283 213 E HA 0.501 4.851 4.350 -0.000 0.000 0.258 213 E C 0.101 176.758 176.600 0.095 0.000 0.893 213 E CA -0.634 55.829 56.400 0.105 0.000 0.798 213 E CB 0.852 30.619 29.700 0.112 0.000 1.242 213 E HN 0.338 nan 8.360 nan 0.000 0.414 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.762 27.740 0.037 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568