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 3nh7_1_L DATA FIRST_RESID 2 DATA SEQUENCE IELTQPPSVS VAPGQTARIS cSGDSLGSKY VIWYQQKPGQ APVLVIYDDS DATA SEQUENCE NRPSGIPERF SGSNSGNTAT LTISGTQAED EADYYcSTFT MSGNGTVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.132 176.117 0.024 0.000 1.063 2 I CA 0.000 61.318 61.300 0.030 0.000 1.566 2 I CB 0.000 38.017 38.000 0.028 0.000 1.214 3 E N 1.489 121.702 120.200 0.021 0.000 2.313 3 E HA 0.383 4.733 4.350 -0.000 0.000 0.280 3 E C -1.804 174.810 176.600 0.024 0.000 0.898 3 E CA -0.576 55.839 56.400 0.026 0.000 0.803 3 E CB 1.462 31.179 29.700 0.028 0.000 1.286 3 E HN -0.030 nan 8.360 nan 0.000 0.401 4 L N 2.714 123.955 121.223 0.029 0.000 2.309 4 L HA 0.462 4.802 4.340 -0.000 0.000 0.282 4 L C 0.154 177.048 176.870 0.040 0.000 1.036 4 L CA -0.238 54.615 54.840 0.021 0.000 0.806 4 L CB 1.694 43.752 42.059 -0.001 0.000 1.220 4 L HN 0.441 nan 8.230 nan 0.000 0.429 5 T N 3.578 118.154 114.554 0.036 0.000 2.791 5 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 5 T C -0.333 174.401 174.700 0.056 0.000 0.999 5 T CA -0.521 61.606 62.100 0.046 0.000 0.952 5 T CB 0.952 69.842 68.868 0.037 0.000 0.938 5 T HN 0.459 nan 8.240 nan 0.000 0.444 6 Q N 3.279 123.119 119.800 0.067 0.000 2.345 6 Q HA 0.481 4.821 4.340 -0.000 0.000 0.268 6 Q C -2.383 173.651 176.000 0.057 0.000 1.054 6 Q CA -2.326 53.525 55.803 0.081 0.000 0.835 6 Q CB 1.956 30.756 28.738 0.103 0.000 1.339 6 Q HN 0.382 nan 8.270 nan 0.000 0.447 7 P HA 0.108 nan 4.420 nan 0.000 0.275 7 P C -2.398 174.909 177.300 0.012 0.000 1.227 7 P CA -1.330 61.783 63.100 0.021 0.000 0.781 7 P CB 0.810 32.516 31.700 0.010 0.000 0.906 8 P HA -0.068 nan 4.420 nan 0.000 0.219 8 P C 0.406 177.691 177.300 -0.025 0.000 1.150 8 P CA 1.363 64.457 63.100 -0.010 0.000 0.814 8 P CB 0.191 31.881 31.700 -0.018 0.000 0.787 9 S N -2.147 113.529 115.700 -0.040 0.000 2.537 9 S HA 0.577 5.047 4.470 -0.000 0.000 0.270 9 S C -1.418 173.143 174.600 -0.065 0.000 1.142 9 S CA -0.705 57.460 58.200 -0.057 0.000 0.870 9 S CB 1.506 64.649 63.200 -0.096 0.000 1.112 9 S HN -0.228 nan 8.310 nan 0.000 0.466 10 V N 2.474 122.352 119.914 -0.059 0.000 2.932 10 V HA 0.858 4.978 4.120 -0.000 0.000 0.307 10 V C -0.594 175.459 176.094 -0.069 0.000 1.147 10 V CA -0.268 61.994 62.300 -0.064 0.000 0.951 10 V CB 2.244 34.038 31.823 -0.048 0.000 1.031 10 V HN 1.300 nan 8.190 nan 0.000 0.426 11 S N 2.992 118.646 115.700 -0.077 0.000 2.549 11 S HA 0.973 5.443 4.470 -0.000 0.000 0.280 11 S C -0.942 173.629 174.600 -0.048 0.000 1.109 11 S CA -0.697 57.461 58.200 -0.069 0.000 0.905 11 S CB 2.060 65.199 63.200 -0.102 0.000 1.081 11 S HN 1.437 nan 8.310 nan 0.000 0.477 12 V N -1.209 118.688 119.914 -0.028 0.000 3.114 12 V HA 0.989 5.109 4.120 -0.000 0.000 0.308 12 V C 0.161 176.256 176.094 0.002 0.000 1.168 12 V CA -1.041 61.245 62.300 -0.024 0.000 1.015 12 V CB 0.962 32.759 31.823 -0.043 0.000 1.050 12 V HN 1.430 nan 8.190 nan 0.000 0.433 13 A N 2.840 125.661 122.820 0.001 0.000 2.322 13 A HA 0.807 5.127 4.320 -0.000 0.000 0.269 13 A C -2.307 175.280 177.584 0.006 0.000 1.094 13 A CA -1.595 50.452 52.037 0.016 0.000 0.807 13 A CB -0.196 18.811 19.000 0.012 0.000 1.047 13 A HN 0.810 nan 8.150 nan 0.000 0.487 14 P HA 0.166 nan 4.420 nan 0.000 0.265 14 P C 0.962 178.258 177.300 -0.007 0.000 1.193 14 P CA 1.681 64.786 63.100 0.008 0.000 0.765 14 P CB 0.675 32.385 31.700 0.017 0.000 0.823 15 G N 1.909 110.697 108.800 -0.020 0.000 2.268 15 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 15 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 15 G C 0.282 175.155 174.900 -0.045 0.000 1.010 15 G CA -0.023 45.058 45.100 -0.031 0.000 0.618 15 G HN 0.582 nan 8.290 nan 0.000 0.516 16 Q N 0.630 120.404 119.800 -0.044 0.000 2.318 16 Q HA 0.596 4.936 4.340 -0.000 0.000 0.222 16 Q C 0.200 176.153 176.000 -0.079 0.000 1.003 16 Q CA 0.235 56.006 55.803 -0.053 0.000 0.936 16 Q CB 0.706 29.420 28.738 -0.041 0.000 1.204 16 Q HN 0.233 nan 8.270 nan 0.000 0.524 17 T N 1.041 115.543 114.554 -0.086 0.000 2.856 17 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 17 T C -0.761 173.864 174.700 -0.124 0.000 0.980 17 T CA -0.486 61.544 62.100 -0.117 0.000 1.091 17 T CB 0.889 69.693 68.868 -0.107 0.000 0.936 17 T HN 0.576 nan 8.240 nan 0.000 0.503 18 A N 3.860 126.580 122.820 -0.166 0.000 2.330 18 A HA 0.739 5.059 4.320 -0.000 0.000 0.327 18 A C -0.086 177.383 177.584 -0.192 0.000 1.155 18 A CA -0.839 51.099 52.037 -0.166 0.000 0.803 18 A CB 0.830 19.720 19.000 -0.183 0.000 1.208 18 A HN 0.810 nan 8.150 nan 0.000 0.477 19 R N 1.692 122.099 120.500 -0.155 0.000 2.409 19 R HA 0.530 4.870 4.340 -0.000 0.000 0.313 19 R C -1.393 174.825 176.300 -0.136 0.000 0.953 19 R CA -0.205 55.801 56.100 -0.156 0.000 0.849 19 R CB 1.602 31.838 30.300 -0.106 0.000 1.171 19 R HN 0.700 nan 8.270 nan 0.000 0.458 20 I N 2.697 123.156 120.570 -0.185 0.000 2.355 20 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 20 I C 0.439 176.589 176.117 0.055 0.000 0.999 20 I CA -0.495 60.755 61.300 -0.084 0.000 1.163 20 I CB 1.765 39.694 38.000 -0.118 0.000 1.316 20 I HN 0.595 nan 8.210 nan 0.000 0.454 21 S N 4.932 120.706 115.700 0.123 0.000 2.672 21 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 21 S C -0.487 174.280 174.600 0.278 0.000 1.207 21 S CA -0.650 57.661 58.200 0.186 0.000 1.002 21 S CB 2.005 65.261 63.200 0.093 0.000 0.998 21 S HN 0.771 nan 8.310 nan 0.000 0.542 22 c N 2.691 121.435 118.600 0.239 0.000 2.727 22 c HA 0.761 5.331 4.570 -0.000 0.000 0.369 22 c C -0.564 173.569 174.090 0.071 0.000 1.067 22 c CA 0.059 56.467 56.329 0.130 0.000 1.273 22 c CB 0.089 42.610 42.510 0.019 0.000 1.778 22 c HN 1.208 nan 8.230 nan 0.000 0.467 23 S N 4.344 120.071 115.700 0.045 0.000 2.570 23 S HA 1.012 5.482 4.470 -0.000 0.000 0.286 23 S C -0.432 174.178 174.600 0.017 0.000 1.099 23 S CA 0.119 58.337 58.200 0.031 0.000 0.913 23 S CB 1.889 65.109 63.200 0.034 0.000 1.085 23 S HN 2.073 nan 8.310 nan 0.000 0.480 24 G N 0.475 109.281 108.800 0.010 0.000 2.523 24 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 24 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 24 G C -2.098 172.804 174.900 0.003 0.000 1.450 24 G CA -0.905 44.199 45.100 0.007 0.000 0.790 24 G HN 0.638 nan 8.290 nan 0.000 0.496 25 D N 1.020 121.422 120.400 0.003 0.000 2.570 25 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 25 D C 1.064 177.360 176.300 -0.007 0.000 1.171 25 D CA 1.547 55.547 54.000 -0.000 0.000 0.879 25 D CB 0.492 41.293 40.800 0.002 0.000 1.143 25 D HN 0.649 nan 8.370 nan 0.000 0.511 26 S N 0.657 116.349 115.700 -0.012 0.000 3.587 26 S HA -0.241 4.229 4.470 -0.000 0.000 0.337 26 S C 1.387 175.968 174.600 -0.032 0.000 1.119 26 S CA 0.039 58.226 58.200 -0.023 0.000 0.976 26 S CB -1.379 61.807 63.200 -0.024 0.000 0.922 26 S HN 0.607 nan 8.310 nan 0.000 0.503 27 L N 0.762 121.970 121.223 -0.025 0.000 2.081 27 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 27 L C 2.416 179.252 176.870 -0.056 0.000 1.080 27 L CA 2.125 56.946 54.840 -0.032 0.000 0.754 27 L CB -0.924 41.124 42.059 -0.018 0.000 0.893 27 L HN 0.657 nan 8.230 nan 0.000 0.433 28 G N -1.588 107.179 108.800 -0.055 0.000 2.708 28 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.210 28 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.210 28 G C 1.340 176.165 174.900 -0.126 0.000 1.141 28 G CA 0.762 45.814 45.100 -0.080 0.000 0.788 28 G HN 0.564 nan 8.290 nan 0.000 0.531 29 S N -1.103 114.528 115.700 -0.115 0.000 2.557 29 S HA 0.366 4.836 4.470 -0.000 0.000 0.223 29 S C 0.513 175.012 174.600 -0.169 0.000 0.969 29 S CA -0.499 57.619 58.200 -0.137 0.000 0.927 29 S CB 0.377 63.524 63.200 -0.088 0.000 0.806 29 S HN 0.272 nan 8.310 nan 0.000 0.489 30 K N 0.493 120.790 120.400 -0.173 0.000 2.375 30 K HA 0.415 4.735 4.320 -0.000 0.000 0.249 30 K C -1.691 174.801 176.600 -0.179 0.000 0.942 30 K CA -0.732 55.473 56.287 -0.137 0.000 0.806 30 K CB 1.434 33.901 32.500 -0.055 0.000 1.227 30 K HN 0.145 nan 8.250 nan 0.000 0.430 31 Y N 0.838 121.126 120.300 -0.020 0.000 2.336 31 Y HA 0.177 4.727 4.550 0.001 0.000 0.335 31 Y C 0.219 176.118 175.900 -0.002 0.000 1.046 31 Y CA -0.527 57.575 58.100 0.003 0.000 1.198 31 Y CB 1.132 39.602 38.460 0.017 0.000 1.182 31 Y HN 0.154 nan 8.280 nan 0.000 0.502 32 V N 5.675 125.672 119.914 0.137 0.000 2.532 32 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 32 V C -0.079 176.029 176.094 0.023 0.000 1.041 32 V CA -0.851 61.454 62.300 0.007 0.000 0.926 32 V CB 1.620 33.406 31.823 -0.062 0.000 0.992 32 V HN 0.513 nan 8.190 nan 0.000 0.457 33 I N 2.215 122.711 120.570 -0.124 0.000 2.608 33 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 33 I C -1.305 174.639 176.117 -0.289 0.000 1.049 33 I CA -0.521 60.716 61.300 -0.105 0.000 1.063 33 I CB 1.989 39.935 38.000 -0.090 0.000 1.248 33 I HN 0.646 nan 8.210 nan 0.000 0.424 34 W N 4.417 125.567 121.300 -0.250 0.000 2.656 34 W HA 0.587 5.246 4.660 -0.000 0.000 0.327 34 W C -1.036 175.283 176.519 -0.333 0.000 1.041 34 W CA -0.375 56.882 57.345 -0.147 0.000 1.229 34 W CB 1.522 30.996 29.460 0.024 0.000 1.397 34 W HN 0.245 nan 8.180 nan 0.000 0.479 35 Y N 1.283 121.894 120.300 0.519 0.000 2.429 35 Y HA 0.386 4.936 4.550 -0.001 0.000 0.342 35 Y C 0.126 176.231 175.900 0.342 0.000 1.004 35 Y CA -1.382 56.940 58.100 0.371 0.000 1.075 35 Y CB 1.838 40.480 38.460 0.303 0.000 1.214 35 Y HN 0.339 nan 8.280 nan 0.000 0.455 36 Q N 3.097 123.063 119.800 0.277 0.000 2.282 36 Q HA 0.414 4.754 4.340 -0.000 0.000 0.260 36 Q C -1.415 174.561 176.000 -0.041 0.000 0.964 36 Q CA -0.837 54.898 55.803 -0.114 0.000 0.880 36 Q CB 1.815 30.473 28.738 -0.134 0.000 1.286 36 Q HN 0.811 nan 8.270 nan 0.000 0.445 37 Q N 3.545 123.264 119.800 -0.135 0.000 2.275 37 Q HA 0.340 4.680 4.340 -0.000 0.000 0.266 37 Q C -1.572 174.398 176.000 -0.051 0.000 1.002 37 Q CA -0.555 55.236 55.803 -0.020 0.000 0.761 37 Q CB 1.517 30.317 28.738 0.104 0.000 1.255 37 Q HN 0.604 nan 8.270 nan 0.000 0.446 38 K N 3.908 124.292 120.400 -0.027 0.000 2.118 38 K HA 0.458 4.778 4.320 -0.000 0.000 0.267 38 K C -2.390 174.217 176.600 0.012 0.000 0.991 38 K CA -1.938 54.345 56.287 -0.007 0.000 0.916 38 K CB 0.821 33.324 32.500 0.006 0.000 1.041 38 K HN 0.439 nan 8.250 nan 0.000 0.455 39 P HA -0.148 nan 4.420 nan 0.000 0.261 39 P C 0.630 177.943 177.300 0.022 0.000 1.165 39 P CA 1.119 64.237 63.100 0.031 0.000 0.759 39 P CB 0.174 31.900 31.700 0.044 0.000 0.772 40 G N 1.905 110.715 108.800 0.016 0.000 2.159 40 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 40 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 40 G C -0.041 174.860 174.900 0.001 0.000 0.977 40 G CA 0.532 45.637 45.100 0.009 0.000 0.652 40 G HN 0.787 nan 8.290 nan 0.000 0.531 41 Q N -1.222 118.577 119.800 -0.001 0.000 2.615 41 Q HA 0.830 5.169 4.340 -0.000 0.000 0.298 41 Q C -0.006 175.982 176.000 -0.020 0.000 1.023 41 Q CA -0.637 55.162 55.803 -0.008 0.000 0.768 41 Q CB 1.145 29.883 28.738 0.000 0.000 1.500 41 Q HN 1.234 nan 8.270 nan 0.000 0.441 42 A N 0.997 123.803 122.820 -0.024 0.000 2.425 42 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 42 A C -2.184 175.382 177.584 -0.029 0.000 1.077 42 A CA -0.889 51.123 52.037 -0.041 0.000 0.781 42 A CB -0.658 18.321 19.000 -0.035 0.000 1.020 42 A HN 0.525 nan 8.150 nan 0.000 0.494 43 P HA 0.337 nan 4.420 nan 0.000 0.270 43 P C -0.926 176.419 177.300 0.075 0.000 1.223 43 P CA -0.143 62.956 63.100 -0.001 0.000 0.785 43 P CB 0.598 32.228 31.700 -0.116 0.000 0.923 44 V N 2.694 122.713 119.914 0.176 0.000 2.588 44 V HA 0.207 4.327 4.120 -0.000 0.000 0.304 44 V C 0.132 176.407 176.094 0.302 0.000 1.042 44 V CA -0.936 61.474 62.300 0.182 0.000 0.877 44 V CB 1.911 33.783 31.823 0.082 0.000 0.996 44 V HN 0.472 nan 8.190 nan 0.000 0.425 45 L N 5.536 126.940 121.223 0.302 0.000 2.513 45 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 45 L C 0.999 177.912 176.870 0.072 0.000 1.187 45 L CA 0.685 55.639 54.840 0.189 0.000 0.895 45 L CB 1.371 43.536 42.059 0.177 0.000 1.147 45 L HN 0.787 nan 8.230 nan 0.000 0.483 46 V N 3.419 123.344 119.914 0.019 0.000 3.473 46 V HA 0.405 4.525 4.120 -0.000 0.000 0.253 46 V C 0.606 176.701 176.094 0.003 0.000 1.340 46 V CA -0.004 62.264 62.300 -0.053 0.000 1.103 46 V CB 0.727 32.432 31.823 -0.197 0.000 0.881 46 V HN 0.567 nan 8.190 nan 0.000 0.451 47 I N 0.329 120.944 120.570 0.075 0.000 2.644 47 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 47 I C -0.071 176.132 176.117 0.144 0.000 1.180 47 I CA -0.639 60.713 61.300 0.086 0.000 1.040 47 I CB 2.474 40.535 38.000 0.100 0.000 1.255 47 I HN 0.319 nan 8.210 nan 0.000 0.422 48 Y N 2.680 123.017 120.300 0.061 0.000 2.736 48 Y HA 0.459 5.009 4.550 0.001 0.000 0.272 48 Y C 0.183 176.110 175.900 0.044 0.000 1.118 48 Y CA -0.176 57.941 58.100 0.027 0.000 1.248 48 Y CB -0.019 38.441 38.460 0.001 0.000 1.437 48 Y HN 0.255 nan 8.280 nan 0.000 0.481 49 D N 1.498 121.904 120.400 0.011 0.000 2.529 49 D HA 0.085 4.725 4.640 -0.000 0.000 0.273 49 D C 0.690 177.091 176.300 0.168 0.000 1.197 49 D CA 0.120 54.182 54.000 0.105 0.000 1.070 49 D CB 0.611 41.378 40.800 -0.055 0.000 1.134 49 D HN 0.213 nan 8.370 nan 0.000 0.590 50 D N -0.623 119.980 120.400 0.339 0.000 2.315 50 D HA -0.137 4.503 4.640 -0.000 0.000 0.211 50 D C 0.735 177.125 176.300 0.150 0.000 0.977 50 D CA 1.101 55.238 54.000 0.229 0.000 0.894 50 D CB -0.046 40.849 40.800 0.158 0.000 0.910 50 D HN 0.259 nan 8.370 nan 0.000 0.490 51 S N -1.394 114.335 115.700 0.049 0.000 3.078 51 S HA 0.120 4.590 4.470 -0.000 0.000 0.248 51 S C -0.260 174.267 174.600 -0.123 0.000 0.857 51 S CA -0.810 57.382 58.200 -0.014 0.000 1.139 51 S CB -0.472 62.731 63.200 0.005 0.000 1.186 51 S HN 0.023 nan 8.310 nan 0.000 0.567 52 N N 1.537 120.055 118.700 -0.304 0.000 2.473 52 N HA 0.382 5.122 4.740 -0.000 0.000 0.291 52 N C -0.813 174.426 175.510 -0.452 0.000 1.083 52 N CA -0.639 52.108 53.050 -0.505 0.000 0.951 52 N CB 1.140 38.950 38.487 -1.129 0.000 1.164 52 N HN 0.181 nan 8.380 nan 0.000 0.480 53 R N 2.239 122.611 120.500 -0.213 0.000 2.255 53 R HA 0.323 4.663 4.340 -0.000 0.000 0.326 53 R C -2.213 174.124 176.300 0.062 0.000 0.986 53 R CA -1.582 54.485 56.100 -0.055 0.000 0.847 53 R CB 1.075 31.376 30.300 0.003 0.000 1.111 53 R HN 0.381 nan 8.270 nan 0.000 0.452 54 P HA -0.074 nan 4.420 nan 0.000 0.266 54 P C -0.285 177.088 177.300 0.121 0.000 1.195 54 P CA -0.049 63.195 63.100 0.241 0.000 0.768 54 P CB 0.824 32.642 31.700 0.196 0.000 0.838 55 S N 1.987 117.752 115.700 0.108 0.000 2.546 55 S HA 0.290 4.760 4.470 -0.000 0.000 0.290 55 S C 1.304 175.938 174.600 0.057 0.000 1.262 55 S CA 0.769 59.012 58.200 0.071 0.000 1.083 55 S CB -1.351 61.885 63.200 0.060 0.000 0.859 55 S HN 0.963 nan 8.310 nan 0.000 0.495 56 G N 3.606 112.436 108.800 0.050 0.000 2.184 56 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.206 56 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.206 56 G C -0.104 174.820 174.900 0.040 0.000 0.995 56 G CA -0.076 45.050 45.100 0.044 0.000 0.651 56 G HN 0.681 nan 8.290 nan 0.000 0.511 57 I N 2.489 123.080 120.570 0.035 0.000 2.353 57 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 57 I C -1.794 174.378 176.117 0.091 0.000 0.992 57 I CA -3.288 58.019 61.300 0.012 0.000 1.268 57 I CB 0.829 38.794 38.000 -0.058 0.000 1.387 57 I HN -0.121 nan 8.210 nan 0.000 0.478 58 P HA 0.139 nan 4.420 nan 0.000 0.268 58 P C 0.630 178.056 177.300 0.210 0.000 1.205 58 P CA -0.166 63.054 63.100 0.199 0.000 0.771 58 P CB 0.650 32.495 31.700 0.241 0.000 0.858 59 E N 1.431 121.695 120.200 0.107 0.000 2.219 59 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 59 E C 1.827 178.449 176.600 0.036 0.000 0.998 59 E CA 0.811 57.249 56.400 0.064 0.000 0.818 59 E CB -0.147 29.570 29.700 0.028 0.000 0.741 59 E HN 0.407 nan 8.360 nan 0.000 0.477 60 R N -0.001 120.504 120.500 0.009 0.000 2.174 60 R HA -0.140 4.200 4.340 -0.000 0.000 0.253 60 R C 0.068 176.195 176.300 -0.289 0.000 1.165 60 R CA 0.888 56.896 56.100 -0.153 0.000 0.984 60 R CB -0.106 30.055 30.300 -0.232 0.000 0.873 60 R HN 0.020 nan 8.270 nan 0.000 0.456 61 F N -0.026 119.883 119.950 -0.069 0.000 2.408 61 F HA 0.190 4.717 4.527 0.000 0.000 0.344 61 F C 0.351 176.082 175.800 -0.116 0.000 1.112 61 F CA -0.345 57.590 58.000 -0.108 0.000 1.096 61 F CB 1.722 40.675 39.000 -0.078 0.000 1.129 61 F HN -0.105 nan 8.300 nan 0.000 0.486 62 S N 1.265 116.962 115.700 -0.006 0.000 2.579 62 S HA 0.944 5.414 4.470 -0.000 0.000 0.272 62 S C -0.726 173.801 174.600 -0.122 0.000 1.141 62 S CA -0.896 57.275 58.200 -0.049 0.000 0.843 62 S CB 1.794 64.958 63.200 -0.060 0.000 1.122 62 S HN 0.922 nan 8.310 nan 0.000 0.468 63 G N 0.200 108.945 108.800 -0.091 0.000 2.612 63 G HA2 0.745 4.705 3.960 -0.000 0.000 0.298 63 G HA3 0.745 4.705 3.960 -0.000 0.000 0.298 63 G C -0.873 174.028 174.900 0.003 0.000 1.336 63 G CA -0.490 44.557 45.100 -0.087 0.000 0.953 63 G HN 1.520 nan 8.290 nan 0.000 0.482 64 S N -0.567 115.157 115.700 0.039 0.000 2.618 64 S HA 0.739 5.209 4.470 -0.000 0.000 0.277 64 S C -1.052 173.601 174.600 0.088 0.000 1.138 64 S CA -1.018 57.210 58.200 0.047 0.000 0.844 64 S CB 2.279 65.485 63.200 0.010 0.000 1.127 64 S HN 0.818 nan 8.310 nan 0.000 0.474 65 N N 0.047 118.779 118.700 0.054 0.000 2.503 65 N HA 0.519 5.259 4.740 -0.000 0.000 0.287 65 N C -1.577 173.932 175.510 -0.002 0.000 1.096 65 N CA -0.207 52.869 53.050 0.042 0.000 0.936 65 N CB 1.579 40.089 38.487 0.039 0.000 1.570 65 N HN 0.983 nan 8.380 nan 0.000 0.504 66 S N 1.868 117.569 115.700 0.001 0.000 2.615 66 S HA 0.831 5.301 4.470 -0.000 0.000 0.269 66 S C 0.618 175.212 174.600 -0.010 0.000 1.161 66 S CA -0.002 58.189 58.200 -0.016 0.000 0.817 66 S CB 1.379 64.570 63.200 -0.013 0.000 1.131 66 S HN 1.017 nan 8.310 nan 0.000 0.467 67 G N 2.337 111.127 108.800 -0.017 0.000 2.596 67 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.304 67 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.304 67 G C 0.141 175.034 174.900 -0.011 0.000 1.189 67 G CA 0.638 45.730 45.100 -0.012 0.000 0.986 67 G HN 0.952 nan 8.290 nan 0.000 0.548 68 N N 1.431 120.130 118.700 -0.002 0.000 2.204 68 N HA 0.290 5.030 4.740 -0.000 0.000 0.219 68 N C -0.238 175.280 175.510 0.013 0.000 1.151 68 N CA 0.890 53.941 53.050 0.001 0.000 0.867 68 N CB 0.914 39.403 38.487 0.003 0.000 1.043 68 N HN 0.515 nan 8.380 nan 0.000 0.516 69 T N 0.269 114.835 114.554 0.020 0.000 2.879 69 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 69 T C -0.609 174.134 174.700 0.072 0.000 0.993 69 T CA -0.640 61.488 62.100 0.045 0.000 0.975 69 T CB 2.248 71.141 68.868 0.042 0.000 0.981 69 T HN 0.079 nan 8.240 nan 0.000 0.439 70 A N 2.658 125.552 122.820 0.125 0.000 2.340 70 A HA 0.880 5.200 4.320 -0.000 0.000 0.331 70 A C -0.135 177.661 177.584 0.352 0.000 1.140 70 A CA -0.689 51.481 52.037 0.221 0.000 0.801 70 A CB 1.000 20.136 19.000 0.227 0.000 1.234 70 A HN 0.695 nan 8.150 nan 0.000 0.469 71 T N 1.938 116.670 114.554 0.296 0.000 2.928 71 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 71 T C -1.154 173.417 174.700 -0.214 0.000 1.000 71 T CA -0.278 61.885 62.100 0.105 0.000 0.989 71 T CB 1.142 70.015 68.868 0.010 0.000 1.005 71 T HN 0.571 nan 8.240 nan 0.000 0.442 72 L N 3.767 124.579 121.223 -0.685 0.000 2.282 72 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 72 L C -0.356 176.197 176.870 -0.528 0.000 1.033 72 L CA 0.193 54.463 54.840 -0.951 0.000 0.807 72 L CB 1.062 42.144 42.059 -1.629 0.000 1.209 72 L HN 0.686 nan 8.230 nan 0.000 0.423 73 T N 6.370 120.695 114.554 -0.382 0.000 2.786 73 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 73 T C -0.124 174.375 174.700 -0.335 0.000 0.992 73 T CA -0.144 61.781 62.100 -0.292 0.000 0.954 73 T CB 0.769 69.516 68.868 -0.202 0.000 0.934 73 T HN 0.407 nan 8.240 nan 0.000 0.440 74 I N 3.478 123.815 120.570 -0.388 0.000 2.390 74 I HA 0.289 4.458 4.170 -0.000 0.000 0.283 74 I C 0.909 176.804 176.117 -0.369 0.000 1.016 74 I CA -0.721 60.255 61.300 -0.541 0.000 1.151 74 I CB 1.195 38.807 38.000 -0.646 0.000 1.293 74 I HN 0.682 nan 8.210 nan 0.000 0.458 75 S N 4.089 119.601 115.700 -0.314 0.000 2.624 75 S HA 0.426 4.896 4.470 -0.000 0.000 0.263 75 S C 1.006 175.493 174.600 -0.188 0.000 1.287 75 S CA -0.115 57.964 58.200 -0.203 0.000 0.990 75 S CB 1.257 64.367 63.200 -0.151 0.000 0.950 75 S HN 0.969 nan 8.310 nan 0.000 0.561 76 G N 2.155 110.879 108.800 -0.127 0.000 2.232 76 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.240 76 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.240 76 G C 0.268 175.101 174.900 -0.111 0.000 0.424 76 G CA 0.514 45.555 45.100 -0.099 0.000 1.047 76 G HN 1.406 nan 8.290 nan 0.000 0.442 77 T N -0.140 114.348 114.554 -0.110 0.000 2.922 77 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 77 T C 0.011 174.683 174.700 -0.045 0.000 1.005 77 T CA -0.755 61.278 62.100 -0.111 0.000 1.061 77 T CB 2.275 71.067 68.868 -0.128 0.000 1.007 77 T HN 0.556 nan 8.240 nan 0.000 0.502 78 Q N 0.670 120.460 119.800 -0.015 0.000 2.495 78 Q HA 0.599 4.939 4.340 -0.000 0.000 0.283 78 Q C 1.400 177.430 176.000 0.050 0.000 1.097 78 Q CA -1.010 54.805 55.803 0.020 0.000 0.836 78 Q CB 1.729 30.484 28.738 0.028 0.000 1.426 78 Q HN 0.798 nan 8.270 nan 0.000 0.459 79 A N 0.889 123.742 122.820 0.055 0.000 1.917 79 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 79 A C 1.726 179.363 177.584 0.088 0.000 1.182 79 A CA 2.322 54.402 52.037 0.072 0.000 0.633 79 A CB -0.698 18.339 19.000 0.063 0.000 0.819 79 A HN 0.855 nan 8.150 nan 0.000 0.448 80 E N -0.515 119.738 120.200 0.087 0.000 2.401 80 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 80 E C 0.181 176.870 176.600 0.149 0.000 1.023 80 E CA 1.251 57.713 56.400 0.104 0.000 0.859 80 E CB -0.339 29.418 29.700 0.095 0.000 0.780 80 E HN 0.544 nan 8.360 nan 0.000 0.523 81 D N 1.271 121.772 120.400 0.167 0.000 2.340 81 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 81 D C -0.229 176.238 176.300 0.277 0.000 1.039 81 D CA 0.209 54.368 54.000 0.266 0.000 0.866 81 D CB 0.092 41.012 40.800 0.199 0.000 0.913 81 D HN 0.327 nan 8.370 nan 0.000 0.523 82 E N 0.751 121.058 120.200 0.179 0.000 2.351 82 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 82 E C -0.236 176.430 176.600 0.111 0.000 1.031 82 E CA -0.006 56.487 56.400 0.155 0.000 0.911 82 E CB 0.923 30.695 29.700 0.119 0.000 0.986 82 E HN 0.095 nan 8.360 nan 0.000 0.446 83 A N 3.989 126.860 122.820 0.085 0.000 2.490 83 A HA 0.283 4.603 4.320 -0.000 0.000 0.292 83 A C -1.696 175.798 177.584 -0.149 0.000 1.047 83 A CA -0.976 51.007 52.037 -0.090 0.000 0.632 83 A CB 1.099 19.929 19.000 -0.282 0.000 1.323 83 A HN 0.486 nan 8.150 nan 0.000 0.448 84 D N 0.292 120.558 120.400 -0.224 0.000 2.177 84 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 84 D C -1.364 174.683 176.300 -0.422 0.000 1.063 84 D CA 0.785 54.651 54.000 -0.223 0.000 0.867 84 D CB 0.823 41.536 40.800 -0.145 0.000 1.168 84 D HN 0.350 nan 8.370 nan 0.000 0.445 85 Y N 0.999 121.245 120.300 -0.090 0.000 2.364 85 Y HA 0.375 4.925 4.550 -0.000 0.000 0.340 85 Y C -0.510 175.359 175.900 -0.051 0.000 0.975 85 Y CA -0.856 57.301 58.100 0.096 0.000 1.089 85 Y CB 1.219 39.805 38.460 0.210 0.000 1.192 85 Y HN 0.240 nan 8.280 nan 0.000 0.454 86 Y N 1.968 122.561 120.300 0.488 0.000 2.364 86 Y HA 0.513 5.063 4.550 0.000 0.000 0.340 86 Y C 0.303 176.376 175.900 0.288 0.000 0.975 86 Y CA -1.286 57.042 58.100 0.379 0.000 1.089 86 Y CB 1.252 39.924 38.460 0.353 0.000 1.192 86 Y HN 0.774 nan 8.280 nan 0.000 0.454 87 c N 0.707 119.308 118.600 0.003 0.000 2.347 87 c HA 0.961 5.531 4.570 -0.000 0.000 0.366 87 c C 0.196 174.207 174.090 -0.131 0.000 1.241 87 c CA -0.482 55.492 56.329 -0.592 0.000 2.360 87 c CB 0.684 42.417 42.510 -1.295 0.000 2.290 87 c HN 0.961 nan 8.230 nan 0.000 0.587 88 S N -0.245 115.295 115.700 -0.266 0.000 2.611 88 S HA 0.785 5.255 4.470 -0.000 0.000 0.268 88 S C -0.950 173.531 174.600 -0.198 0.000 1.156 88 S CA -0.167 57.890 58.200 -0.238 0.000 0.817 88 S CB 1.447 64.383 63.200 -0.441 0.000 1.122 88 S HN 1.512 nan 8.310 nan 0.000 0.466 89 T N 0.398 114.857 114.554 -0.159 0.000 2.769 89 T HA 0.548 4.897 4.350 -0.000 0.000 0.306 89 T C -2.001 172.723 174.700 0.039 0.000 1.400 89 T CA -0.570 61.513 62.100 -0.029 0.000 1.007 89 T CB 0.987 69.853 68.868 -0.003 0.000 1.392 89 T HN 0.966 nan 8.240 nan 0.000 0.500 90 F N 3.113 123.028 119.950 -0.059 0.000 2.472 90 F HA 0.568 5.094 4.527 -0.001 0.000 0.364 90 F C 0.449 176.226 175.800 -0.038 0.000 1.090 90 F CA -0.243 57.729 58.000 -0.046 0.000 1.188 90 F CB 0.461 39.455 39.000 -0.010 0.000 1.105 90 F HN 0.427 nan 8.300 nan 0.000 0.536 91 T N 5.500 120.167 114.554 0.188 0.000 2.934 91 T HA 0.325 4.675 4.350 -0.000 0.000 0.283 91 T C 0.605 175.362 174.700 0.095 0.000 1.005 91 T CA -0.751 61.462 62.100 0.189 0.000 1.041 91 T CB 1.164 70.033 68.868 0.001 0.000 1.042 91 T HN 0.771 nan 8.240 nan 0.000 0.505 92 M N 3.010 122.784 119.600 0.291 0.000 2.530 92 M HA 0.350 4.830 4.480 -0.000 0.000 0.231 92 M C 0.292 176.623 176.300 0.052 0.000 1.180 92 M CA 0.196 55.653 55.300 0.262 0.000 0.985 92 M CB 0.022 32.794 32.600 0.287 0.000 1.623 92 M HN 0.405 nan 8.290 nan 0.000 0.475 93 S N -0.413 115.278 115.700 -0.015 0.000 2.530 93 S HA 0.605 5.075 4.470 -0.000 0.000 0.322 93 S C 0.509 175.072 174.600 -0.063 0.000 1.085 93 S CA -0.849 57.336 58.200 -0.026 0.000 1.096 93 S CB 0.697 63.894 63.200 -0.005 0.000 0.988 93 S HN 0.451 nan 8.310 nan 0.000 0.466 94 G N 4.072 112.838 108.800 -0.057 0.000 2.662 94 G HA2 0.049 4.009 3.960 -0.000 0.000 0.285 94 G HA3 0.049 4.009 3.960 -0.000 0.000 0.285 94 G C 0.654 175.488 174.900 -0.112 0.000 0.672 94 G CA 0.026 45.091 45.100 -0.058 0.000 2.098 94 G HN 0.969 nan 8.290 nan 0.000 0.538 95 N N -0.372 118.231 118.700 -0.161 0.000 2.776 95 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 95 N C 1.067 176.273 175.510 -0.505 0.000 1.112 95 N CA 1.118 53.988 53.050 -0.300 0.000 0.733 95 N CB -1.074 37.331 38.487 -0.136 0.000 1.097 95 N HN 0.719 nan 8.380 nan 0.000 0.558 96 G N -1.455 107.087 108.800 -0.429 0.000 2.945 96 G HA2 0.644 4.604 3.960 -0.000 0.000 0.156 96 G HA3 0.644 4.604 3.960 -0.000 0.000 0.156 96 G C -0.422 174.216 174.900 -0.437 0.000 1.375 96 G CA 0.411 45.294 45.100 -0.361 0.000 1.039 96 G HN 0.194 nan 8.290 nan 0.000 0.586 97 T N -1.208 113.185 114.554 -0.268 0.000 2.903 97 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 97 T C -1.421 173.138 174.700 -0.235 0.000 1.093 97 T CA -0.297 61.643 62.100 -0.266 0.000 1.002 97 T CB 2.145 70.832 68.868 -0.303 0.000 1.127 97 T HN 0.516 nan 8.240 nan 0.000 0.488 98 V N 2.519 122.279 119.914 -0.256 0.000 2.735 98 V HA 0.778 4.897 4.120 -0.000 0.000 0.310 98 V C -1.735 174.205 176.094 -0.257 0.000 1.061 98 V CA -0.819 61.386 62.300 -0.159 0.000 0.913 98 V CB 1.394 33.188 31.823 -0.048 0.000 1.005 98 V HN 0.823 nan 8.190 nan 0.000 0.428 99 F N 3.448 123.402 119.950 0.007 0.000 2.492 99 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 99 F C 1.093 176.929 175.800 0.060 0.000 1.079 99 F CA 0.026 58.047 58.000 0.034 0.000 0.967 99 F CB 1.893 40.892 39.000 -0.003 0.000 1.169 99 F HN 0.672 nan 8.300 nan 0.000 0.472 100 G N 0.455 109.421 108.800 0.275 0.000 2.667 100 G HA2 0.322 4.282 3.960 -0.000 0.000 0.250 100 G HA3 0.322 4.282 3.960 -0.000 0.000 0.250 100 G C 1.000 176.081 174.900 0.301 0.000 1.212 100 G CA -0.202 45.023 45.100 0.209 0.000 0.874 100 G HN 0.953 nan 8.290 nan 0.000 0.561 101 G N -1.148 107.774 108.800 0.204 0.000 2.848 101 G HA2 0.474 4.434 3.960 -0.000 0.000 0.208 101 G HA3 0.474 4.434 3.960 -0.000 0.000 0.208 101 G C 1.027 176.052 174.900 0.209 0.000 1.152 101 G CA 0.910 46.134 45.100 0.206 0.000 0.789 101 G HN 1.960 nan 8.290 nan 0.000 0.531 102 G N -1.256 107.613 108.800 0.115 0.000 2.728 102 G HA2 0.260 4.220 3.960 -0.000 0.000 0.686 102 G HA3 0.260 4.220 3.960 -0.000 0.000 0.686 102 G C -0.191 174.594 174.900 -0.192 0.000 1.337 102 G CA 0.047 44.927 45.100 -0.367 0.000 0.861 102 G HN 1.338 nan 8.290 nan 0.000 0.597 103 T N -1.021 113.436 114.554 -0.162 0.000 2.876 103 T HA 0.696 5.045 4.350 -0.000 0.000 0.289 103 T C -0.139 174.560 174.700 -0.001 0.000 1.014 103 T CA -0.130 61.954 62.100 -0.028 0.000 0.986 103 T CB 1.848 70.749 68.868 0.055 0.000 1.021 103 T HN 1.025 nan 8.240 nan 0.000 0.458 104 K N 4.481 124.877 120.400 -0.007 0.000 2.248 104 K HA 0.446 4.766 4.320 -0.000 0.000 0.281 104 K C -0.710 175.914 176.600 0.040 0.000 1.054 104 K CA -0.885 55.407 56.287 0.009 0.000 0.903 104 K CB 0.712 33.193 32.500 -0.031 0.000 1.077 104 K HN 0.679 nan 8.250 nan 0.000 0.474 105 L N 5.291 126.589 121.223 0.124 0.000 2.255 105 L HA 0.262 4.602 4.340 -0.000 0.000 0.289 105 L C -0.898 176.011 176.870 0.066 0.000 1.046 105 L CA -0.181 54.727 54.840 0.113 0.000 0.816 105 L CB 1.269 43.473 42.059 0.242 0.000 1.197 105 L HN 0.782 nan 8.230 nan 0.000 0.427 106 T N 4.031 118.582 114.554 -0.005 0.000 2.767 106 T HA 0.276 4.626 4.350 -0.000 0.000 0.288 106 T C -0.017 174.693 174.700 0.018 0.000 0.963 106 T CA -0.282 61.808 62.100 -0.018 0.000 1.019 106 T CB 1.761 70.543 68.868 -0.143 0.000 0.923 106 T HN 0.305 nan 8.240 nan 0.000 0.468 107 V N 5.870 125.828 119.914 0.072 0.000 2.288 107 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 107 V C 0.482 176.659 176.094 0.139 0.000 1.048 107 V CA -0.636 61.711 62.300 0.079 0.000 0.842 107 V CB 0.148 32.014 31.823 0.073 0.000 1.064 107 V HN 0.798 nan 8.190 nan 0.000 0.472 108 L N 4.727 126.036 121.223 0.143 0.000 2.810 108 L HA -0.040 4.300 4.340 -0.000 0.000 0.279 108 L C 1.578 178.570 176.870 0.202 0.000 1.144 108 L CA 0.702 55.693 54.840 0.252 0.000 0.998 108 L CB -0.033 42.134 42.059 0.180 0.000 1.342 108 L HN 0.736 nan 8.230 nan 0.000 0.473 109 G N 3.480 112.414 108.800 0.224 0.000 3.126 109 G HA2 0.191 4.151 3.960 -0.000 0.000 0.224 109 G HA3 0.191 4.151 3.960 -0.000 0.000 0.224 109 G C 0.267 175.141 174.900 -0.043 0.000 1.142 109 G CA 0.044 45.182 45.100 0.064 0.000 0.759 109 G HN 0.703 nan 8.290 nan 0.000 0.550 110 Q N -0.834 118.925 119.800 -0.069 0.000 2.685 110 Q HA 0.528 4.868 4.340 -0.000 0.000 0.301 110 Q C -3.224 172.781 176.000 0.008 0.000 0.924 110 Q CA -1.903 53.825 55.803 -0.127 0.000 0.755 110 Q CB 0.914 29.456 28.738 -0.327 0.000 1.470 110 Q HN -0.092 nan 8.270 nan 0.000 0.434 111 P HA 0.083 nan 4.420 nan 0.000 0.275 111 P C -1.200 176.207 177.300 0.178 0.000 1.227 111 P CA -0.273 62.880 63.100 0.087 0.000 0.781 111 P CB 0.648 32.377 31.700 0.049 0.000 0.906 112 K N 1.917 122.450 120.400 0.223 0.000 2.401 112 K HA 0.469 4.789 4.320 -0.000 0.000 0.278 112 K C -0.889 175.855 176.600 0.240 0.000 1.018 112 K CA -0.356 56.105 56.287 0.291 0.000 0.981 112 K CB 0.055 32.673 32.500 0.197 0.000 0.933 112 K HN 0.535 nan 8.250 nan 0.000 0.477 113 A N 3.278 126.274 122.820 0.293 0.000 2.381 113 A HA 0.611 4.931 4.320 -0.000 0.000 0.299 113 A C -0.863 176.769 177.584 0.080 0.000 1.049 113 A CA -0.751 51.391 52.037 0.175 0.000 0.715 113 A CB 1.483 20.572 19.000 0.148 0.000 1.222 113 A HN 0.881 nan 8.150 nan 0.000 0.428 114 A N 3.969 126.812 122.820 0.037 0.000 2.407 114 A HA 0.724 5.044 4.320 -0.000 0.000 0.248 114 A C -2.182 175.353 177.584 -0.082 0.000 1.082 114 A CA -1.165 50.832 52.037 -0.067 0.000 0.785 114 A CB -0.279 18.728 19.000 0.012 0.000 1.020 114 A HN 0.613 nan 8.150 nan 0.000 0.489 115 P HA 0.280 nan 4.420 nan 0.000 0.281 115 P C -0.669 176.623 177.300 -0.014 0.000 1.249 115 P CA -0.294 62.795 63.100 -0.017 0.000 0.810 115 P CB 1.141 32.731 31.700 -0.184 0.000 1.008 116 S N 0.383 116.102 115.700 0.032 0.000 2.480 116 S HA 0.401 4.871 4.470 -0.000 0.000 0.286 116 S C -0.056 174.533 174.600 -0.018 0.000 1.180 116 S CA -0.599 57.601 58.200 0.000 0.000 1.075 116 S CB 0.768 63.977 63.200 0.014 0.000 0.996 116 S HN 0.214 nan 8.310 nan 0.000 0.487 117 V N 3.392 123.273 119.914 -0.056 0.000 2.409 117 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 117 V C 0.051 176.081 176.094 -0.107 0.000 1.020 117 V CA -0.554 61.693 62.300 -0.088 0.000 0.848 117 V CB 1.594 33.342 31.823 -0.125 0.000 0.990 117 V HN 0.869 nan 8.190 nan 0.000 0.430 118 T N 6.437 120.922 114.554 -0.115 0.000 2.797 118 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 118 T C -0.649 173.898 174.700 -0.256 0.000 0.991 118 T CA -0.290 61.684 62.100 -0.210 0.000 0.979 118 T CB 1.215 69.961 68.868 -0.203 0.000 0.943 118 T HN 0.450 nan 8.240 nan 0.000 0.444 119 L N 4.326 125.344 121.223 -0.342 0.000 2.343 119 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 119 L C -1.553 175.142 176.870 -0.293 0.000 0.996 119 L CA -0.794 53.919 54.840 -0.211 0.000 0.831 119 L CB 0.702 42.700 42.059 -0.101 0.000 1.232 119 L HN 0.583 nan 8.230 nan 0.000 0.413 120 F N 5.943 125.908 119.950 0.025 0.000 2.421 120 F HA 0.555 5.082 4.527 -0.000 0.000 0.337 120 F C -1.736 174.049 175.800 -0.025 0.000 1.105 120 F CA -1.906 56.101 58.000 0.012 0.000 1.049 120 F CB 1.178 40.177 39.000 -0.003 0.000 1.139 120 F HN 0.362 nan 8.300 nan 0.000 0.479 121 P HA 0.242 nan 4.420 nan 0.000 0.279 121 P C -2.760 174.405 177.300 -0.226 0.000 1.282 121 P CA -1.708 61.325 63.100 -0.112 0.000 0.788 121 P CB -0.020 31.728 31.700 0.081 0.000 1.139 122 P HA 0.060 nan 4.420 nan 0.000 0.271 122 P C 0.262 177.453 177.300 -0.181 0.000 1.216 122 P CA 0.146 63.007 63.100 -0.399 0.000 0.771 122 P CB 0.077 31.392 31.700 -0.641 0.000 0.864 123 S N 1.187 116.824 115.700 -0.105 0.000 2.576 123 S HA 0.033 4.503 4.470 -0.000 0.000 0.272 123 S C 1.415 176.004 174.600 -0.018 0.000 1.352 123 S CA 0.333 58.508 58.200 -0.041 0.000 1.021 123 S CB 0.147 63.318 63.200 -0.048 0.000 0.887 123 S HN 0.487 nan 8.310 nan 0.000 0.542 124 S N 0.097 115.808 115.700 0.019 0.000 2.453 124 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 124 S C 1.571 176.181 174.600 0.017 0.000 1.005 124 S CA 0.761 58.984 58.200 0.037 0.000 0.949 124 S CB -0.630 62.602 63.200 0.054 0.000 0.774 124 S HN 0.886 nan 8.310 nan 0.000 0.510 125 E N 1.494 121.694 120.200 0.000 0.000 2.047 125 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 125 E C 2.146 178.737 176.600 -0.016 0.000 0.987 125 E CA 1.113 57.509 56.400 -0.007 0.000 0.799 125 E CB -0.257 29.434 29.700 -0.014 0.000 0.752 125 E HN 0.743 nan 8.360 nan 0.000 0.449 126 E N 0.319 120.501 120.200 -0.031 0.000 2.110 126 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 126 E C 2.251 178.832 176.600 -0.031 0.000 0.988 126 E CA 0.705 57.079 56.400 -0.042 0.000 0.804 126 E CB -0.013 29.645 29.700 -0.069 0.000 0.745 126 E HN 0.337 nan 8.360 nan 0.000 0.458 127 L N 0.446 121.658 121.223 -0.019 0.000 2.083 127 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 127 L C 2.617 179.500 176.870 0.022 0.000 1.083 127 L CA 1.287 56.135 54.840 0.013 0.000 0.752 127 L CB -0.278 41.816 42.059 0.058 0.000 0.899 127 L HN 0.221 nan 8.230 nan 0.000 0.433 128 Q N -0.722 119.088 119.800 0.017 0.000 2.369 128 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 128 Q C 1.619 177.623 176.000 0.007 0.000 0.963 128 Q CA 0.902 56.714 55.803 0.016 0.000 0.894 128 Q CB 0.083 28.830 28.738 0.015 0.000 0.965 128 Q HN 0.501 nan 8.270 nan 0.000 0.475 129 A N 0.340 123.159 122.820 -0.002 0.000 2.415 129 A HA 0.074 4.394 4.320 -0.000 0.000 0.248 129 A C 0.097 177.677 177.584 -0.008 0.000 1.299 129 A CA -0.249 51.783 52.037 -0.008 0.000 0.899 129 A CB 0.013 19.003 19.000 -0.016 0.000 0.997 129 A HN 0.405 nan 8.150 nan 0.000 0.506 130 N N -1.052 117.648 118.700 0.000 0.000 2.735 130 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 130 N C -0.497 175.008 175.510 -0.007 0.000 1.083 130 N CA 1.386 54.439 53.050 0.004 0.000 0.703 130 N CB -0.485 38.005 38.487 0.005 0.000 1.005 130 N HN 0.538 nan 8.380 nan 0.000 0.550 131 K N -0.199 120.188 120.400 -0.021 0.000 2.466 131 K HA 0.859 5.179 4.320 -0.000 0.000 0.260 131 K C -1.143 175.416 176.600 -0.068 0.000 1.011 131 K CA -0.291 55.970 56.287 -0.042 0.000 0.871 131 K CB 2.035 34.504 32.500 -0.052 0.000 1.404 131 K HN 0.164 nan 8.250 nan 0.000 0.450 132 A N 0.844 123.601 122.820 -0.105 0.000 2.480 132 A HA 0.587 4.907 4.320 -0.000 0.000 0.289 132 A C -1.434 176.014 177.584 -0.226 0.000 1.044 132 A CA -0.625 51.299 52.037 -0.188 0.000 0.761 132 A CB 1.141 20.025 19.000 -0.194 0.000 1.289 132 A HN 0.455 nan 8.150 nan 0.000 0.401 133 T N 2.623 117.034 114.554 -0.239 0.000 2.848 133 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 133 T C -0.809 173.755 174.700 -0.227 0.000 0.995 133 T CA -0.416 61.567 62.100 -0.195 0.000 0.970 133 T CB 1.114 69.939 68.868 -0.072 0.000 0.976 133 T HN 0.389 nan 8.240 nan 0.000 0.441 134 L N 3.125 124.191 121.223 -0.261 0.000 2.289 134 L HA 0.583 4.923 4.340 -0.000 0.000 0.285 134 L C -0.340 176.565 176.870 0.057 0.000 1.049 134 L CA -0.467 54.283 54.840 -0.150 0.000 0.804 134 L CB 1.566 43.501 42.059 -0.206 0.000 1.195 134 L HN 0.455 nan 8.230 nan 0.000 0.428 135 V N 2.354 122.354 119.914 0.143 0.000 2.357 135 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 135 V C -0.428 175.741 176.094 0.126 0.000 1.018 135 V CA -0.630 61.708 62.300 0.063 0.000 0.841 135 V CB 1.570 33.450 31.823 0.095 0.000 0.991 135 V HN 0.862 nan 8.190 nan 0.000 0.437 136 c N 7.715 126.343 118.600 0.046 0.000 2.264 136 c HA 0.620 5.190 4.570 -0.000 0.000 0.322 136 c C -0.131 173.911 174.090 -0.081 0.000 1.210 136 c CA -0.616 55.694 56.329 -0.031 0.000 1.539 136 c CB -0.894 41.511 42.510 -0.174 0.000 2.167 136 c HN 0.846 nan 8.230 nan 0.000 0.463 137 L N 7.876 129.079 121.223 -0.034 0.000 2.255 137 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 137 L C -0.155 176.720 176.870 0.008 0.000 1.046 137 L CA -0.102 54.742 54.840 0.006 0.000 0.816 137 L CB 0.654 42.760 42.059 0.078 0.000 1.197 137 L HN 0.546 nan 8.230 nan 0.000 0.427 138 I N 3.017 123.613 120.570 0.044 0.000 2.377 138 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 138 I C 0.078 176.348 176.117 0.256 0.000 0.987 138 I CA -0.109 61.240 61.300 0.082 0.000 1.185 138 I CB 1.766 39.773 38.000 0.013 0.000 1.341 138 I HN 0.639 nan 8.210 nan 0.000 0.455 139 S N 2.393 118.253 115.700 0.267 0.000 2.596 139 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 139 S C -0.581 174.140 174.600 0.200 0.000 1.155 139 S CA -0.816 57.521 58.200 0.229 0.000 0.827 139 S CB 2.023 65.284 63.200 0.102 0.000 1.130 139 S HN 0.705 nan 8.310 nan 0.000 0.467 140 D N -0.147 120.277 120.400 0.040 0.000 2.945 140 D HA -0.126 4.514 4.640 -0.000 0.000 0.225 140 D C -0.326 176.015 176.300 0.067 0.000 1.158 140 D CA 1.529 55.537 54.000 0.014 0.000 0.805 140 D CB -1.760 39.060 40.800 0.034 0.000 1.098 140 D HN 0.584 nan 8.370 nan 0.000 0.426 141 F N -0.816 119.152 119.950 0.030 0.000 2.440 141 F HA 0.729 5.256 4.527 -0.000 0.000 0.328 141 F C -0.370 175.556 175.800 0.209 0.000 1.070 141 F CA -1.295 56.675 58.000 -0.050 0.000 1.011 141 F CB 1.200 40.010 39.000 -0.317 0.000 1.226 141 F HN -0.077 nan 8.300 nan 0.000 0.491 142 Y N 2.163 122.613 120.300 0.250 0.000 2.474 142 Y HA 0.451 5.001 4.550 -0.000 0.000 0.326 142 Y C -2.981 173.175 175.900 0.427 0.000 1.160 142 Y CA -2.422 55.868 58.100 0.317 0.000 1.056 142 Y CB 2.221 40.805 38.460 0.206 0.000 1.330 142 Y HN 0.503 nan 8.280 nan 0.000 0.447 143 P HA 0.162 nan 4.420 nan 0.000 0.272 143 P C -0.032 177.156 177.300 -0.187 0.000 1.240 143 P CA 0.023 62.647 63.100 -0.792 0.000 0.791 143 P CB 0.763 32.059 31.700 -0.672 0.000 0.978 144 G N 0.045 108.441 108.800 -0.674 0.000 3.213 144 G HA2 0.437 4.396 3.960 -0.000 0.000 0.263 144 G HA3 0.437 4.396 3.960 -0.000 0.000 0.263 144 G C -0.194 174.573 174.900 -0.221 0.000 0.829 144 G CA -0.021 44.551 45.100 -0.879 0.000 1.983 144 G HN 0.672 nan 8.290 nan 0.000 0.616 145 A N 0.818 123.707 122.820 0.115 0.000 2.466 145 A HA 0.676 4.996 4.320 -0.000 0.000 0.284 145 A C -0.591 176.995 177.584 0.003 0.000 1.049 145 A CA -0.412 51.641 52.037 0.027 0.000 0.760 145 A CB 1.271 20.223 19.000 -0.080 0.000 1.274 145 A HN 1.415 nan 8.150 nan 0.000 0.412 146 V N -0.713 119.151 119.914 -0.084 0.000 3.040 146 V HA 0.945 5.064 4.120 -0.000 0.000 0.312 146 V C -0.346 175.687 176.094 -0.101 0.000 1.115 146 V CA -0.606 61.594 62.300 -0.167 0.000 0.998 146 V CB 1.681 33.268 31.823 -0.394 0.000 1.042 146 V HN 0.734 nan 8.190 nan 0.000 0.433 147 T N 2.243 116.740 114.554 -0.096 0.000 2.807 147 T HA 0.689 5.039 4.350 -0.000 0.000 0.279 147 T C -0.631 174.019 174.700 -0.082 0.000 0.993 147 T CA -0.307 61.756 62.100 -0.061 0.000 0.970 147 T CB 1.525 70.367 68.868 -0.045 0.000 0.950 147 T HN 0.739 nan 8.240 nan 0.000 0.441 148 V N 2.727 122.605 119.914 -0.059 0.000 2.459 148 V HA 0.848 4.968 4.120 -0.000 0.000 0.295 148 V C -0.119 175.939 176.094 -0.059 0.000 1.029 148 V CA -0.774 61.464 62.300 -0.104 0.000 0.874 148 V CB 1.482 33.256 31.823 -0.082 0.000 0.985 148 V HN 1.053 nan 8.190 nan 0.000 0.438 149 A N 4.370 127.108 122.820 -0.136 0.000 2.374 149 A HA 0.801 5.121 4.320 -0.000 0.000 0.305 149 A C -1.570 175.957 177.584 -0.095 0.000 1.053 149 A CA -0.533 51.483 52.037 -0.035 0.000 0.726 149 A CB 0.888 19.877 19.000 -0.019 0.000 1.229 149 A HN 0.776 nan 8.150 nan 0.000 0.431 150 W N 1.830 123.149 121.300 0.032 0.000 2.512 150 W HA 0.639 5.298 4.660 -0.000 0.000 0.335 150 W C 0.121 176.670 176.519 0.050 0.000 1.088 150 W CA -0.253 57.128 57.345 0.059 0.000 1.236 150 W CB 1.652 31.165 29.460 0.089 0.000 1.307 150 W HN 0.386 nan 8.180 nan 0.000 0.567 151 K N 1.904 122.495 120.400 0.319 0.000 2.427 151 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 151 K C -1.103 175.493 176.600 -0.006 0.000 0.931 151 K CA -0.956 55.405 56.287 0.122 0.000 0.793 151 K CB 2.046 34.571 32.500 0.043 0.000 1.211 151 K HN 0.496 nan 8.250 nan 0.000 0.426 152 A N 2.224 124.878 122.820 -0.278 0.000 2.258 152 A HA 0.434 4.754 4.320 -0.000 0.000 0.316 152 A C -0.291 177.022 177.584 -0.452 0.000 1.279 152 A CA -0.176 51.337 52.037 -0.873 0.000 0.876 152 A CB 0.143 18.314 19.000 -1.382 0.000 1.170 152 A HN 0.827 nan 8.150 nan 0.000 0.520 153 D N 1.741 121.949 120.400 -0.319 0.000 2.882 153 D HA -0.248 4.392 4.640 -0.000 0.000 0.229 153 D C 0.818 177.073 176.300 -0.075 0.000 1.167 153 D CA 2.679 56.606 54.000 -0.121 0.000 0.759 153 D CB -1.378 39.405 40.800 -0.030 0.000 1.088 153 D HN 1.767 nan 8.370 nan 0.000 0.425 154 S N -3.967 111.688 115.700 -0.075 0.000 3.315 154 S HA -0.243 4.227 4.470 -0.000 0.000 0.283 154 S C 0.175 174.759 174.600 -0.028 0.000 1.279 154 S CA 1.055 59.233 58.200 -0.037 0.000 0.984 154 S CB -1.797 61.389 63.200 -0.023 0.000 1.184 154 S HN 0.424 nan 8.310 nan 0.000 0.653 155 S N 3.383 119.056 115.700 -0.046 0.000 2.489 155 S HA 0.735 5.205 4.470 -0.000 0.000 0.291 155 S C -2.422 172.175 174.600 -0.006 0.000 1.151 155 S CA -1.186 57.001 58.200 -0.021 0.000 1.082 155 S CB 1.476 64.665 63.200 -0.018 0.000 1.019 155 S HN 0.397 nan 8.310 nan 0.000 0.492 156 P HA 0.219 nan 4.420 nan 0.000 0.272 156 P C -1.125 176.217 177.300 0.071 0.000 1.223 156 P CA -0.457 62.676 63.100 0.056 0.000 0.784 156 P CB 0.373 32.104 31.700 0.052 0.000 0.923 157 V N 3.497 123.485 119.914 0.122 0.000 2.313 157 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 157 V C 1.212 177.370 176.094 0.107 0.000 1.017 157 V CA -0.245 62.127 62.300 0.121 0.000 0.823 157 V CB 1.012 32.943 31.823 0.179 0.000 1.010 157 V HN 0.421 nan 8.190 nan 0.000 0.443 158 K N 3.718 124.162 120.400 0.073 0.000 2.021 158 K HA 0.299 4.619 4.320 -0.000 0.000 0.205 158 K C 1.037 177.661 176.600 0.041 0.000 1.047 158 K CA 1.215 57.539 56.287 0.062 0.000 0.943 158 K CB -0.034 32.496 32.500 0.050 0.000 0.725 158 K HN 0.791 nan 8.250 nan 0.000 0.439 159 A N -0.941 121.894 122.820 0.024 0.000 2.316 159 A HA 0.527 4.847 4.320 -0.000 0.000 0.284 159 A C 0.788 178.351 177.584 -0.036 0.000 1.115 159 A CA 0.019 52.059 52.037 0.004 0.000 0.812 159 A CB 0.123 19.130 19.000 0.011 0.000 1.064 159 A HN 0.583 nan 8.150 nan 0.000 0.489 160 G N -0.221 108.552 108.800 -0.044 0.000 2.143 160 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.249 160 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.249 160 G C 0.381 175.202 174.900 -0.132 0.000 0.981 160 G CA 0.636 45.686 45.100 -0.083 0.000 0.665 160 G HN 2.287 nan 8.290 nan 0.000 0.528 161 V N -1.844 118.014 119.914 -0.093 0.000 2.713 161 V HA 0.953 5.073 4.120 -0.000 0.000 0.307 161 V C -0.329 175.786 176.094 0.036 0.000 1.052 161 V CA -0.516 61.736 62.300 -0.081 0.000 0.967 161 V CB 2.047 33.858 31.823 -0.021 0.000 1.019 161 V HN 0.439 nan 8.190 nan 0.000 0.459 162 E N 2.159 122.423 120.200 0.107 0.000 2.334 162 E HA 0.548 4.898 4.350 -0.000 0.000 0.280 162 E C -1.120 175.612 176.600 0.220 0.000 0.899 162 E CA -0.137 56.342 56.400 0.131 0.000 0.813 162 E CB 1.866 31.622 29.700 0.094 0.000 1.318 162 E HN 0.981 nan 8.360 nan 0.000 0.399 163 T N 2.367 117.032 114.554 0.184 0.000 2.863 163 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 163 T C -0.288 174.510 174.700 0.163 0.000 1.009 163 T CA -0.795 61.421 62.100 0.193 0.000 0.989 163 T CB 1.395 70.363 68.868 0.166 0.000 1.004 163 T HN 0.507 nan 8.240 nan 0.000 0.455 164 T N -0.132 114.527 114.554 0.174 0.000 2.882 164 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 164 T C 0.794 175.578 174.700 0.140 0.000 1.014 164 T CA -0.779 61.413 62.100 0.153 0.000 1.049 164 T CB 0.632 69.600 68.868 0.167 0.000 1.001 164 T HN 0.713 nan 8.240 nan 0.000 0.525 165 T N 0.386 115.016 114.554 0.127 0.000 2.860 165 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 165 T C -2.597 172.208 174.700 0.175 0.000 1.045 165 T CA -1.339 60.840 62.100 0.132 0.000 1.071 165 T CB -0.280 68.654 68.868 0.109 0.000 0.985 165 T HN 0.503 nan 8.240 nan 0.000 0.537 166 P HA 0.333 nan 4.420 nan 0.000 0.275 166 P C -0.873 176.618 177.300 0.318 0.000 1.227 166 P CA -0.471 62.818 63.100 0.315 0.000 0.781 166 P CB 0.760 32.665 31.700 0.342 0.000 0.906 167 S N 1.203 117.061 115.700 0.262 0.000 2.538 167 S HA 0.421 4.891 4.470 -0.000 0.000 0.288 167 S C -0.459 174.079 174.600 -0.104 0.000 1.108 167 S CA -1.164 57.116 58.200 0.134 0.000 0.971 167 S CB 1.214 64.456 63.200 0.070 0.000 1.041 167 S HN 0.171 nan 8.310 nan 0.000 0.483 168 K N 2.180 122.373 120.400 -0.346 0.000 2.504 168 K HA -0.031 4.289 4.320 -0.000 0.000 0.278 168 K C 0.429 176.838 176.600 -0.318 0.000 1.025 168 K CA 0.580 56.509 56.287 -0.597 0.000 1.093 168 K CB 0.227 32.480 32.500 -0.412 0.000 0.873 168 K HN 0.652 nan 8.250 nan 0.000 0.483 169 Q N 0.414 120.021 119.800 -0.321 0.000 2.237 169 Q HA 0.064 4.404 4.340 -0.000 0.000 0.219 169 Q C 1.371 177.281 176.000 -0.150 0.000 0.999 169 Q CA -0.347 55.347 55.803 -0.183 0.000 0.959 169 Q CB 0.930 29.573 28.738 -0.158 0.000 1.173 169 Q HN 0.689 nan 8.270 nan 0.000 0.527 170 S N 0.283 115.924 115.700 -0.099 0.000 2.419 170 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 170 S C 0.971 175.518 174.600 -0.087 0.000 1.019 170 S CA 1.802 59.953 58.200 -0.080 0.000 0.982 170 S CB -0.611 62.557 63.200 -0.054 0.000 0.789 170 S HN 0.746 nan 8.310 nan 0.000 0.490 171 N N 0.747 119.388 118.700 -0.098 0.000 2.270 171 N HA 0.233 4.973 4.740 -0.000 0.000 0.198 171 N C -0.033 175.400 175.510 -0.128 0.000 1.117 171 N CA 0.137 53.130 53.050 -0.096 0.000 0.845 171 N CB -0.417 38.023 38.487 -0.077 0.000 0.980 171 N HN 0.390 nan 8.380 nan 0.000 0.486 172 N N -2.011 116.586 118.700 -0.172 0.000 2.948 172 N HA -0.192 4.548 4.740 -0.000 0.000 0.239 172 N C -0.869 174.504 175.510 -0.228 0.000 0.954 172 N CA 1.025 53.945 53.050 -0.216 0.000 0.941 172 N CB -0.911 37.475 38.487 -0.169 0.000 1.101 172 N HN 0.401 nan 8.380 nan 0.000 0.579 173 K N -0.565 119.718 120.400 -0.194 0.000 2.209 173 K HA 0.542 4.862 4.320 -0.000 0.000 0.238 173 K C -0.516 175.890 176.600 -0.325 0.000 1.028 173 K CA -0.353 55.870 56.287 -0.107 0.000 0.935 173 K CB 0.506 32.971 32.500 -0.058 0.000 1.162 173 K HN -0.001 nan 8.250 nan 0.000 0.485 174 Y N -0.488 119.520 120.300 -0.487 0.000 2.549 174 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 174 Y C -0.214 175.106 175.900 -0.966 0.000 1.053 174 Y CA -0.860 56.790 58.100 -0.749 0.000 1.105 174 Y CB 2.114 40.036 38.460 -0.897 0.000 1.258 174 Y HN 0.569 nan 8.280 nan 0.000 0.478 175 A N 1.078 123.737 122.820 -0.268 0.000 2.413 175 A HA 0.999 5.319 4.320 -0.000 0.000 0.307 175 A C -1.294 176.468 177.584 0.298 0.000 1.087 175 A CA -0.182 51.883 52.037 0.047 0.000 0.750 175 A CB 1.356 20.379 19.000 0.038 0.000 1.296 175 A HN 1.041 nan 8.150 nan 0.000 0.423 176 A N 0.199 123.250 122.820 0.386 0.000 2.610 176 A HA 0.880 5.200 4.320 -0.000 0.000 0.291 176 A C -0.484 177.197 177.584 0.161 0.000 1.086 176 A CA 0.138 52.340 52.037 0.274 0.000 0.677 176 A CB 0.943 20.132 19.000 0.315 0.000 1.278 176 A HN 2.214 nan 8.150 nan 0.000 0.414 177 S N -0.344 115.430 115.700 0.123 0.000 2.569 177 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 177 S C -0.600 174.029 174.600 0.048 0.000 1.111 177 S CA -0.351 57.866 58.200 0.028 0.000 0.887 177 S CB 1.678 64.888 63.200 0.018 0.000 1.095 177 S HN 1.949 nan 8.310 nan 0.000 0.476 178 S N 0.677 116.353 115.700 -0.040 0.000 2.575 178 S HA 0.660 5.130 4.470 -0.000 0.000 0.278 178 S C -2.086 172.589 174.600 0.126 0.000 1.139 178 S CA -0.601 57.702 58.200 0.171 0.000 0.954 178 S CB 0.564 63.936 63.200 0.287 0.000 1.054 178 S HN 0.634 nan 8.310 nan 0.000 0.483 179 Y N 3.225 123.659 120.300 0.223 0.000 2.341 179 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 179 Y C -0.278 175.485 175.900 -0.228 0.000 0.965 179 Y CA -0.964 57.165 58.100 0.048 0.000 1.108 179 Y CB 1.668 40.125 38.460 -0.004 0.000 1.180 179 Y HN 0.578 nan 8.280 nan 0.000 0.458 180 L N 2.926 123.865 121.223 -0.473 0.000 2.298 180 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 180 L C -0.498 176.102 176.870 -0.450 0.000 1.013 180 L CA -0.076 54.296 54.840 -0.779 0.000 0.824 180 L CB 1.174 42.251 42.059 -1.636 0.000 1.221 180 L HN 0.506 nan 8.230 nan 0.000 0.418 181 S N 5.856 121.382 115.700 -0.289 0.000 2.513 181 S HA 0.720 5.190 4.470 -0.000 0.000 0.276 181 S C -0.338 174.147 174.600 -0.191 0.000 1.254 181 S CA -0.402 57.677 58.200 -0.203 0.000 1.053 181 S CB 0.473 63.596 63.200 -0.129 0.000 0.958 181 S HN 0.552 nan 8.310 nan 0.000 0.491 182 L N 1.461 122.580 121.223 -0.173 0.000 2.327 182 L HA 0.516 4.856 4.340 -0.000 0.000 0.258 182 L C 0.362 177.212 176.870 -0.034 0.000 1.024 182 L CA -0.958 53.823 54.840 -0.099 0.000 0.825 182 L CB 1.947 43.928 42.059 -0.131 0.000 1.386 182 L HN 0.395 nan 8.230 nan 0.000 0.417 183 T N 1.561 116.133 114.554 0.031 0.000 2.919 183 T HA 0.108 4.458 4.350 -0.000 0.000 0.302 183 T C -1.724 173.040 174.700 0.107 0.000 1.031 183 T CA -0.895 61.239 62.100 0.056 0.000 1.127 183 T CB 1.456 70.366 68.868 0.071 0.000 0.952 183 T HN 0.377 nan 8.240 nan 0.000 0.540 184 P HA -0.160 nan 4.420 nan 0.000 0.216 184 P C 1.438 178.854 177.300 0.194 0.000 1.153 184 P CA 1.079 64.275 63.100 0.161 0.000 0.858 184 P CB 0.082 31.847 31.700 0.108 0.000 0.789 185 E N -0.009 120.265 120.200 0.124 0.000 2.204 185 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 185 E C 1.878 178.549 176.600 0.118 0.000 0.990 185 E CA 0.940 57.397 56.400 0.095 0.000 0.821 185 E CB -0.737 28.997 29.700 0.055 0.000 0.750 185 E HN 0.313 nan 8.360 nan 0.000 0.477 186 Q N 0.129 120.038 119.800 0.183 0.000 2.083 186 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 186 Q C 1.892 178.171 176.000 0.465 0.000 0.969 186 Q CA 1.453 57.428 55.803 0.287 0.000 0.838 186 Q CB -0.355 28.563 28.738 0.300 0.000 0.900 186 Q HN 0.528 nan 8.270 nan 0.000 0.436 187 W N 2.268 123.677 121.300 0.182 0.000 2.315 187 W HA -0.249 4.411 4.660 -0.000 0.000 0.323 187 W C 1.231 177.890 176.519 0.233 0.000 1.233 187 W CA 1.260 58.715 57.345 0.184 0.000 1.267 187 W CB 0.066 29.544 29.460 0.029 0.000 1.160 187 W HN 0.025 nan 8.180 nan 0.000 0.474 188 K N 0.466 120.843 120.400 -0.038 0.000 2.283 188 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 188 K C 1.983 178.496 176.600 -0.144 0.000 1.048 188 K CA 1.536 57.701 56.287 -0.204 0.000 0.948 188 K CB -0.917 31.540 32.500 -0.072 0.000 0.742 188 K HN 0.266 nan 8.250 nan 0.000 0.458 189 S N 0.227 115.879 115.700 -0.080 0.000 2.496 189 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 189 S C 0.795 175.195 174.600 -0.334 0.000 0.996 189 S CA -0.231 57.855 58.200 -0.190 0.000 0.927 189 S CB -0.269 62.803 63.200 -0.213 0.000 0.774 189 S HN 0.230 nan 8.310 nan 0.000 0.524 190 H N 0.418 119.454 119.070 -0.056 0.000 2.544 190 H HA 0.447 5.003 4.556 -0.000 0.000 0.342 190 H C 0.845 176.072 175.328 -0.167 0.000 1.185 190 H CA -0.567 55.407 56.048 -0.123 0.000 1.264 190 H CB 1.345 30.974 29.762 -0.222 0.000 1.607 190 H HN 0.128 nan 8.280 nan 0.000 0.550 191 R N 0.287 120.775 120.500 -0.020 0.000 2.161 191 R HA 0.000 4.340 4.340 -0.000 0.000 0.213 191 R C -0.250 176.008 176.300 -0.071 0.000 1.055 191 R CA 0.620 56.681 56.100 -0.065 0.000 0.996 191 R CB 0.395 30.669 30.300 -0.044 0.000 0.901 191 R HN 0.676 nan 8.270 nan 0.000 0.456 192 S N -2.810 112.858 115.700 -0.053 0.000 2.597 192 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 192 S C -1.482 173.130 174.600 0.020 0.000 1.132 192 S CA -1.083 57.133 58.200 0.027 0.000 0.835 192 S CB 0.712 63.935 63.200 0.038 0.000 1.092 192 S HN 0.058 nan 8.310 nan 0.000 0.457 193 Y N 0.094 120.519 120.300 0.209 0.000 2.570 193 Y HA 0.806 5.356 4.550 -0.000 0.000 0.345 193 Y C 0.318 176.360 175.900 0.237 0.000 1.014 193 Y CA -0.455 57.802 58.100 0.262 0.000 1.063 193 Y CB 2.782 41.501 38.460 0.431 0.000 1.272 193 Y HN 0.881 nan 8.280 nan 0.000 0.477 194 S N 0.631 116.560 115.700 0.382 0.000 2.540 194 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 194 S C -1.780 172.810 174.600 -0.016 0.000 1.123 194 S CA -0.640 57.652 58.200 0.153 0.000 0.907 194 S CB 1.625 64.859 63.200 0.056 0.000 1.081 194 S HN 0.711 nan 8.310 nan 0.000 0.476 195 c N 3.509 121.939 118.600 -0.283 0.000 2.281 195 c HA 0.567 5.137 4.570 -0.000 0.000 0.323 195 c C -0.650 173.184 174.090 -0.426 0.000 1.270 195 c CA -0.288 55.611 56.329 -0.717 0.000 1.559 195 c CB -0.353 41.623 42.510 -0.889 0.000 2.239 195 c HN 0.863 nan 8.230 nan 0.000 0.488 196 Q N 4.682 124.247 119.800 -0.393 0.000 2.394 196 Q HA 0.478 4.818 4.340 -0.000 0.000 0.259 196 Q C -0.936 174.925 176.000 -0.231 0.000 1.021 196 Q CA -0.391 55.270 55.803 -0.237 0.000 0.805 196 Q CB 2.009 30.657 28.738 -0.148 0.000 1.226 196 Q HN 0.632 nan 8.270 nan 0.000 0.476 197 V N 2.739 122.530 119.914 -0.206 0.000 2.370 197 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 197 V C 0.098 176.111 176.094 -0.135 0.000 1.029 197 V CA -0.387 61.797 62.300 -0.195 0.000 0.870 197 V CB 1.556 33.242 31.823 -0.227 0.000 0.984 197 V HN 0.695 nan 8.190 nan 0.000 0.451 198 T N 5.047 119.533 114.554 -0.112 0.000 2.795 198 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 198 T C -0.613 174.061 174.700 -0.042 0.000 0.980 198 T CA -0.212 61.847 62.100 -0.068 0.000 1.012 198 T CB 0.373 69.203 68.868 -0.064 0.000 0.936 198 T HN 0.765 nan 8.240 nan 0.000 0.457 199 H N 2.649 121.641 119.070 -0.131 0.000 2.856 199 H HA 0.159 4.715 4.556 -0.000 0.000 0.355 199 H C -0.474 174.808 175.328 -0.076 0.000 1.079 199 H CA -0.428 55.541 56.048 -0.131 0.000 1.240 199 H CB 1.194 30.860 29.762 -0.160 0.000 1.701 199 H HN 0.587 nan 8.280 nan 0.000 0.527 200 E N 3.198 123.040 120.200 -0.597 0.000 2.199 200 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 200 E C 0.864 177.371 176.600 -0.155 0.000 1.310 200 E CA 1.254 57.431 56.400 -0.372 0.000 0.709 200 E CB -1.734 27.746 29.700 -0.367 0.000 1.127 200 E HN 1.062 nan 8.360 nan 0.000 0.354 201 G N -0.568 108.160 108.800 -0.120 0.000 2.179 201 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 201 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 201 G C 0.115 174.990 174.900 -0.041 0.000 1.010 201 G CA 0.774 45.834 45.100 -0.068 0.000 0.736 201 G HN 0.655 nan 8.290 nan 0.000 0.513 202 S N -0.975 114.707 115.700 -0.030 0.000 2.575 202 S HA 0.727 5.197 4.470 -0.000 0.000 0.278 202 S C -0.265 174.333 174.600 -0.004 0.000 1.139 202 S CA 0.210 58.406 58.200 -0.006 0.000 0.954 202 S CB 1.759 64.972 63.200 0.021 0.000 1.054 202 S HN 0.480 nan 8.310 nan 0.000 0.483 203 T N 3.018 117.561 114.554 -0.018 0.000 2.797 203 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 203 T C -0.842 173.832 174.700 -0.043 0.000 0.991 203 T CA -0.425 61.652 62.100 -0.038 0.000 0.979 203 T CB 1.385 70.226 68.868 -0.044 0.000 0.943 203 T HN 0.572 nan 8.240 nan 0.000 0.444 204 V N 3.837 123.713 119.914 -0.064 0.000 2.540 204 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 204 V C -0.827 175.208 176.094 -0.098 0.000 1.035 204 V CA -0.738 61.520 62.300 -0.071 0.000 0.873 204 V CB 1.602 33.384 31.823 -0.068 0.000 0.992 204 V HN 0.976 nan 8.190 nan 0.000 0.428 205 E N 6.204 126.352 120.200 -0.086 0.000 2.210 205 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 205 E C -1.427 175.120 176.600 -0.088 0.000 0.883 205 E CA -0.928 55.413 56.400 -0.098 0.000 0.761 205 E CB 1.910 31.565 29.700 -0.074 0.000 1.156 205 E HN 0.620 nan 8.360 nan 0.000 0.412 206 K N 2.085 122.419 120.400 -0.109 0.000 2.385 206 K HA 0.490 4.810 4.320 -0.000 0.000 0.248 206 K C -1.021 175.549 176.600 -0.049 0.000 0.955 206 K CA -0.787 55.450 56.287 -0.084 0.000 0.816 206 K CB 2.113 34.546 32.500 -0.112 0.000 1.250 206 K HN 0.731 nan 8.250 nan 0.000 0.434 207 T N -1.171 113.382 114.554 -0.002 0.000 2.956 207 T HA 0.603 4.953 4.350 -0.000 0.000 0.312 207 T C -0.998 173.770 174.700 0.112 0.000 1.151 207 T CA -0.657 61.483 62.100 0.067 0.000 1.024 207 T CB 1.098 69.999 68.868 0.056 0.000 1.140 207 T HN 0.325 nan 8.240 nan 0.000 0.473 208 V N 0.950 120.996 119.914 0.220 0.000 2.914 208 V HA 1.067 5.187 4.120 -0.000 0.000 0.314 208 V C -0.155 176.157 176.094 0.363 0.000 1.084 208 V CA -0.944 61.528 62.300 0.287 0.000 0.963 208 V CB 1.182 33.216 31.823 0.353 0.000 1.025 208 V HN 1.442 nan 8.190 nan 0.000 0.432 209 A N 2.980 125.974 122.820 0.290 0.000 2.423 209 A HA 1.034 5.354 4.320 -0.000 0.000 0.304 209 A C -2.930 174.696 177.584 0.070 0.000 1.104 209 A CA -1.918 50.179 52.037 0.101 0.000 0.757 209 A CB 1.404 20.423 19.000 0.032 0.000 1.313 209 A HN 0.797 nan 8.150 nan 0.000 0.423 210 P HA 0.281 nan 4.420 nan 0.000 0.272 210 P C 0.736 178.024 177.300 -0.020 0.000 1.223 210 P CA 0.451 63.357 63.100 -0.322 0.000 0.784 210 P CB 0.367 31.628 31.700 -0.732 0.000 0.923 211 T N 0.000 114.615 114.554 0.101 0.000 3.816 211 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 211 T CA 0.000 62.150 62.100 0.083 0.000 1.349 211 T CB 0.000 68.907 68.868 0.064 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658