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 3gsb_1_A DATA FIRST_RESID 7 DATA SEQUENCE FKTIKSDEIF AAAQKLMPGG VSSPVRAFKS VGGQPIVFDR VKDAYAWDVD DATA SEQUENCE GNRYIDYVGT WGPAICGHAH PEVIEALKVA MEKGTSFGAP CALENVLAEM DATA SEQUENCE VNDAVPSIEM VRFVNSGTEA CMAVLRLMRA YTGRDKIIKF EGCYHGHADM DATA SEQUENCE FLVKAGSGVA TLGLPSSPGV PKKTTANTLT TPYNDLEAVK ALFAENPGEI DATA SEQUENCE AGVILEPIVG NSGFIVPDAG FLEGLREITL EHDALLVFDE VMTGFRIAYG DATA SEQUENCE GVQEKFGVTP DLTTLGKIIG GGLPVGAYGG KREIMQLVAP AGPMYQAGTL DATA SEQUENCE SGNPLAMTAG IKTLELLRQP GTYEYLDQIT KRLSDGLLAI AQETGHAACG DATA SEQUENCE GQVSGMFGFF FTEGPVHNYE DAKKSDLQKF SRFHRGMLEQ GIYLAPSQFE DATA SEQUENCE AGFTSLAHTE EDIDATLAAA RTVMSAL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.809 175.800 0.014 0.000 0.967 7 F CA 0.000 58.000 58.000 0.000 0.000 1.383 7 F CB 0.000 39.006 39.000 0.010 0.000 1.145 8 K N 2.124 122.359 120.400 -0.274 0.000 2.138 8 K HA 0.783 5.110 4.320 0.012 0.000 0.263 8 K C -0.358 176.055 176.600 -0.311 0.000 0.965 8 K CA -0.190 55.980 56.287 -0.196 0.000 0.868 8 K CB 1.812 34.240 32.500 -0.120 0.000 1.083 8 K HN 0.514 nan 8.250 nan 0.000 0.443 9 T N -0.019 114.449 114.554 -0.143 0.000 3.516 9 T HA 0.241 4.598 4.350 0.012 0.000 0.300 9 T C 1.124 175.806 174.700 -0.030 0.000 0.995 9 T CA -0.516 61.525 62.100 -0.099 0.000 0.982 9 T CB -0.575 68.283 68.868 -0.017 0.000 1.199 9 T HN 0.631 nan 8.240 nan 0.000 0.481 10 I N 0.765 121.316 120.570 -0.032 0.000 2.208 10 I HA -0.152 4.025 4.170 0.012 0.000 0.245 10 I C 2.583 178.703 176.117 0.005 0.000 1.097 10 I CA 1.280 62.577 61.300 -0.005 0.000 1.363 10 I CB -0.127 37.867 38.000 -0.010 0.000 1.051 10 I HN 0.216 nan 8.210 nan 0.000 0.413 11 K N 0.675 121.071 120.400 -0.006 0.000 2.001 11 K HA -0.082 4.245 4.320 0.012 0.000 0.208 11 K C 2.230 178.847 176.600 0.029 0.000 1.048 11 K CA 1.488 57.780 56.287 0.008 0.000 0.932 11 K CB -0.244 32.255 32.500 -0.001 0.000 0.715 11 K HN 0.075 nan 8.250 nan 0.000 0.437 12 S N 1.251 116.966 115.700 0.024 0.000 2.400 12 S HA -0.161 4.316 4.470 0.012 0.000 0.232 12 S C 1.242 175.887 174.600 0.075 0.000 1.025 12 S CA 1.554 59.778 58.200 0.040 0.000 0.993 12 S CB -0.366 62.836 63.200 0.004 0.000 0.808 12 S HN 0.290 nan 8.310 nan 0.000 0.478 13 D N 1.311 121.750 120.400 0.065 0.000 2.084 13 D HA -0.068 4.579 4.640 0.012 0.000 0.196 13 D C 2.076 178.443 176.300 0.111 0.000 0.985 13 D CA 1.064 55.124 54.000 0.101 0.000 0.826 13 D CB -0.323 40.518 40.800 0.068 0.000 0.978 13 D HN 0.529 nan 8.370 nan 0.000 0.456 14 E N 0.372 120.613 120.200 0.069 0.000 2.051 14 E HA -0.108 4.249 4.350 0.012 0.000 0.192 14 E C 2.388 179.019 176.600 0.051 0.000 0.991 14 E CA 0.562 56.992 56.400 0.048 0.000 0.799 14 E CB -0.074 29.644 29.700 0.030 0.000 0.748 14 E HN 0.302 nan 8.360 nan 0.000 0.449 15 I N 0.516 121.128 120.570 0.069 0.000 2.226 15 I HA -0.249 3.929 4.170 0.012 0.000 0.245 15 I C 2.338 178.512 176.117 0.094 0.000 1.100 15 I CA 0.969 62.312 61.300 0.071 0.000 1.374 15 I CB -0.231 37.819 38.000 0.083 0.000 1.057 15 I HN 0.065 nan 8.210 nan 0.000 0.413 16 F N 1.834 121.780 119.950 -0.005 0.000 2.186 16 F HA -0.137 4.397 4.527 0.012 0.000 0.299 16 F C 2.449 178.249 175.800 0.000 0.000 1.090 16 F CA 1.067 59.062 58.000 -0.008 0.000 1.307 16 F CB -0.389 38.596 39.000 -0.024 0.000 1.019 16 F HN -0.014 nan 8.300 nan 0.000 0.489 17 A N 0.410 123.178 122.820 -0.086 0.000 1.877 17 A HA -0.075 4.252 4.320 0.012 0.000 0.216 17 A C 2.461 179.946 177.584 -0.165 0.000 1.186 17 A CA 1.930 53.881 52.037 -0.143 0.000 0.620 17 A CB -1.571 17.415 19.000 -0.023 0.000 0.822 17 A HN 0.461 nan 8.150 nan 0.000 0.443 18 A N -0.117 122.644 122.820 -0.098 0.000 1.877 18 A HA 0.141 4.468 4.320 0.012 0.000 0.216 18 A C 2.520 180.036 177.584 -0.114 0.000 1.186 18 A CA 2.186 54.176 52.037 -0.079 0.000 0.620 18 A CB -1.123 17.855 19.000 -0.036 0.000 0.822 18 A HN 1.166 nan 8.150 nan 0.000 0.443 19 A N -0.872 121.861 122.820 -0.146 0.000 1.986 19 A HA -0.267 4.061 4.320 0.012 0.000 0.220 19 A C 2.067 179.524 177.584 -0.212 0.000 1.171 19 A CA 1.905 53.851 52.037 -0.153 0.000 0.640 19 A CB -0.569 18.356 19.000 -0.125 0.000 0.811 19 A HN 0.654 nan 8.150 nan 0.000 0.451 20 Q N -0.562 119.038 119.800 -0.332 0.000 2.291 20 Q HA -0.091 4.256 4.340 0.012 0.000 0.205 20 Q C 1.558 177.472 176.000 -0.143 0.000 0.970 20 Q CA 1.389 57.028 55.803 -0.274 0.000 0.876 20 Q CB -0.036 28.501 28.738 -0.335 0.000 0.935 20 Q HN 0.666 nan 8.270 nan 0.000 0.455 21 K N -0.442 119.889 120.400 -0.116 0.000 2.426 21 K HA 0.070 4.397 4.320 0.012 0.000 0.193 21 K C 1.290 177.858 176.600 -0.053 0.000 1.028 21 K CA 0.384 56.629 56.287 -0.070 0.000 1.047 21 K CB 0.542 33.008 32.500 -0.057 0.000 0.821 21 K HN 0.205 nan 8.250 nan 0.000 0.513 22 L N -0.505 120.682 121.223 -0.060 0.000 2.547 22 L HA 0.262 4.609 4.340 0.012 0.000 0.218 22 L C 0.781 177.633 176.870 -0.031 0.000 1.048 22 L CA 0.176 54.993 54.840 -0.039 0.000 0.859 22 L CB 0.237 42.276 42.059 -0.034 0.000 1.128 22 L HN 0.050 nan 8.230 nan 0.000 0.483 23 M N -0.481 119.095 119.600 -0.040 0.000 2.619 23 M HA 0.417 4.904 4.480 0.012 0.000 0.297 23 M C -2.570 173.713 176.300 -0.028 0.000 1.229 23 M CA -1.807 53.479 55.300 -0.023 0.000 0.860 23 M CB 1.874 34.469 32.600 -0.009 0.000 1.741 23 M HN -0.373 nan 8.290 nan 0.000 0.462 24 P HA 0.106 nan 4.420 nan 0.000 0.258 24 P C 0.633 177.938 177.300 0.008 0.000 1.214 24 P CA 1.013 64.109 63.100 -0.006 0.000 0.872 24 P CB -0.169 31.531 31.700 -0.001 0.000 0.890 25 G N 3.409 112.204 108.800 -0.008 0.000 2.143 25 G HA2 -0.143 3.824 3.960 0.012 0.000 0.248 25 G HA3 -0.143 3.824 3.960 0.012 0.000 0.248 25 G C 0.864 175.773 174.900 0.015 0.000 0.991 25 G CA 0.240 45.357 45.100 0.027 0.000 0.689 25 G HN 0.910 nan 8.290 nan 0.000 0.522 26 G N -2.424 106.318 108.800 -0.097 0.000 2.203 26 G HA2 0.108 4.075 3.960 0.012 0.000 0.263 26 G HA3 0.108 4.075 3.960 0.012 0.000 0.263 26 G C 0.851 175.827 174.900 0.126 0.000 1.012 26 G CA 1.656 46.679 45.100 -0.129 0.000 0.749 26 G HN 2.414 nan 8.290 nan 0.000 0.512 27 V N -4.756 115.236 119.914 0.130 0.000 3.007 27 V HA 0.877 5.004 4.120 0.012 0.000 0.311 27 V C 0.795 176.933 176.094 0.073 0.000 1.120 27 V CA 0.221 62.605 62.300 0.141 0.000 0.980 27 V CB 1.633 33.562 31.823 0.177 0.000 1.033 27 V HN 0.193 nan 8.190 nan 0.000 0.429 28 S N 1.098 116.835 115.700 0.062 0.000 2.558 28 S HA 0.274 4.751 4.470 0.012 0.000 0.217 28 S C 0.648 175.258 174.600 0.016 0.000 0.975 28 S CA 0.956 59.177 58.200 0.036 0.000 0.912 28 S CB -0.163 63.060 63.200 0.038 0.000 0.776 28 S HN 1.139 nan 8.310 nan 0.000 0.526 29 S N -0.085 115.626 115.700 0.018 0.000 2.543 29 S HA 0.396 4.873 4.470 0.012 0.000 0.273 29 S C -2.644 171.946 174.600 -0.017 0.000 1.152 29 S CA -1.176 57.010 58.200 -0.024 0.000 0.910 29 S CB 1.341 64.505 63.200 -0.061 0.000 1.105 29 S HN -0.194 nan 8.310 nan 0.000 0.465 30 P HA -0.130 nan 4.420 nan 0.000 0.217 30 P C 1.548 178.834 177.300 -0.024 0.000 1.148 30 P CA 1.545 64.630 63.100 -0.025 0.000 0.834 30 P CB -0.102 31.562 31.700 -0.060 0.000 0.783 31 V N -2.243 117.607 119.914 -0.105 0.000 2.809 31 V HA -0.068 4.059 4.120 0.012 0.000 0.256 31 V C 1.864 178.021 176.094 0.105 0.000 1.080 31 V CA 1.218 63.453 62.300 -0.108 0.000 1.102 31 V CB -1.188 30.368 31.823 -0.446 0.000 0.705 31 V HN 0.002 nan 8.190 nan 0.000 0.475 32 R N 1.405 121.992 120.500 0.146 0.000 2.323 32 R HA 0.395 4.742 4.340 0.012 0.000 0.198 32 R C 0.991 177.480 176.300 0.315 0.000 0.988 32 R CA 0.596 56.869 56.100 0.288 0.000 1.041 32 R CB -0.203 30.217 30.300 0.201 0.000 0.926 32 R HN 0.609 nan 8.270 nan 0.000 0.476 33 A N 0.691 123.661 122.820 0.250 0.000 2.320 33 A HA 0.249 4.576 4.320 0.012 0.000 0.287 33 A C -0.219 177.574 177.584 0.347 0.000 1.181 33 A CA -0.397 51.788 52.037 0.247 0.000 0.831 33 A CB 0.071 19.183 19.000 0.186 0.000 1.102 33 A HN 0.157 nan 8.150 nan 0.000 0.513 34 F N 1.747 121.682 119.950 -0.026 0.000 2.696 34 F HA 0.131 4.665 4.527 0.012 0.000 0.296 34 F C 1.765 177.574 175.800 0.016 0.000 1.181 34 F CA -0.126 57.867 58.000 -0.013 0.000 1.411 34 F CB -0.052 38.926 39.000 -0.036 0.000 1.014 34 F HN 0.620 nan 8.300 nan 0.000 0.512 35 K N -0.204 120.312 120.400 0.194 0.000 2.211 35 K HA -0.155 4.173 4.320 0.012 0.000 0.204 35 K C 2.062 178.731 176.600 0.114 0.000 1.047 35 K CA 1.617 57.991 56.287 0.145 0.000 0.935 35 K CB -0.120 32.457 32.500 0.128 0.000 0.728 35 K HN 0.418 nan 8.250 nan 0.000 0.452 36 S N -0.965 114.792 115.700 0.094 0.000 2.564 36 S HA 0.020 4.497 4.470 0.012 0.000 0.231 36 S C 1.553 176.201 174.600 0.080 0.000 1.067 36 S CA -0.173 58.081 58.200 0.090 0.000 0.908 36 S CB 0.206 63.464 63.200 0.097 0.000 0.809 36 S HN -0.004 nan 8.310 nan 0.000 0.491 37 V N 2.668 122.595 119.914 0.022 0.000 3.602 37 V HA 0.400 4.527 4.120 0.012 0.000 0.289 37 V C 0.894 177.012 176.094 0.040 0.000 1.265 37 V CA 0.708 62.982 62.300 -0.043 0.000 1.202 37 V CB -1.078 30.512 31.823 -0.388 0.000 1.012 37 V HN 0.898 nan 8.190 nan 0.000 0.431 38 G N 0.005 108.865 108.800 0.100 0.000 3.144 38 G HA2 0.330 4.297 3.960 0.012 0.000 0.247 38 G HA3 0.330 4.297 3.960 0.012 0.000 0.247 38 G C 0.518 175.519 174.900 0.168 0.000 0.899 38 G CA 0.073 45.248 45.100 0.126 0.000 0.822 38 G HN 1.862 nan 8.290 nan 0.000 0.362 39 G N 1.379 110.275 108.800 0.160 0.000 2.451 39 G HA2 0.285 4.252 3.960 0.012 0.000 0.208 39 G HA3 0.285 4.252 3.960 0.012 0.000 0.208 39 G C -0.298 174.673 174.900 0.118 0.000 1.248 39 G CA 0.344 45.533 45.100 0.149 0.000 0.989 39 G HN 1.457 nan 8.290 nan 0.000 0.559 40 Q N 0.865 120.672 119.800 0.011 0.000 2.301 40 Q HA 0.614 4.962 4.340 0.012 0.000 0.267 40 Q C -2.274 173.336 176.000 -0.651 0.000 1.035 40 Q CA -1.572 54.053 55.803 -0.295 0.000 0.856 40 Q CB 1.940 30.562 28.738 -0.194 0.000 1.337 40 Q HN 0.477 nan 8.270 nan 0.000 0.450 41 P HA 0.066 nan 4.420 nan 0.000 0.274 41 P C -0.877 175.918 177.300 -0.842 0.000 1.264 41 P CA -0.231 61.832 63.100 -1.728 0.000 0.795 41 P CB 0.541 31.551 31.700 -1.149 0.000 1.064 42 I N 0.408 120.654 120.570 -0.541 0.000 2.382 42 I HA 0.160 4.337 4.170 0.012 0.000 0.286 42 I C -0.352 175.803 176.117 0.063 0.000 1.002 42 I CA -0.799 60.447 61.300 -0.091 0.000 1.135 42 I CB 1.029 39.082 38.000 0.089 0.000 1.288 42 I HN -0.008 nan 8.210 nan 0.000 0.448 43 V N 6.898 126.862 119.914 0.082 0.000 2.470 43 V HA 0.178 4.305 4.120 0.012 0.000 0.276 43 V C 0.355 176.624 176.094 0.292 0.000 1.040 43 V CA -0.199 62.188 62.300 0.146 0.000 1.008 43 V CB 0.162 32.048 31.823 0.105 0.000 0.990 43 V HN 0.288 nan 8.190 nan 0.000 0.477 44 F N 3.028 122.962 119.950 -0.027 0.000 2.378 44 F HA 0.300 4.834 4.527 0.012 0.000 0.319 44 F C 1.073 176.887 175.800 0.023 0.000 1.155 44 F CA -0.834 57.155 58.000 -0.017 0.000 1.157 44 F CB 0.969 39.937 39.000 -0.052 0.000 1.252 44 F HN 0.590 nan 8.300 nan 0.000 0.550 45 D N -0.952 119.556 120.400 0.180 0.000 2.766 45 D HA 0.172 4.819 4.640 0.012 0.000 0.284 45 D C -0.231 176.128 176.300 0.100 0.000 1.050 45 D CA 0.335 54.402 54.000 0.111 0.000 0.945 45 D CB 0.741 41.576 40.800 0.060 0.000 1.272 45 D HN 0.538 nan 8.370 nan 0.000 0.482 46 R N -0.748 119.824 120.500 0.121 0.000 2.733 46 R HA 0.621 4.968 4.340 0.012 0.000 0.272 46 R C -1.744 174.676 176.300 0.201 0.000 1.029 46 R CA -1.008 55.156 56.100 0.107 0.000 0.888 46 R CB 1.614 31.908 30.300 -0.010 0.000 1.251 46 R HN -0.070 nan 8.270 nan 0.000 0.464 47 V N -1.853 118.142 119.914 0.135 0.000 2.777 47 V HA 0.759 4.886 4.120 0.012 0.000 0.306 47 V C -1.133 175.042 176.094 0.135 0.000 1.112 47 V CA -0.746 61.562 62.300 0.012 0.000 0.917 47 V CB 1.881 33.361 31.823 -0.570 0.000 1.018 47 V HN 0.977 nan 8.190 nan 0.000 0.426 48 K N 2.899 123.498 120.400 0.331 0.000 2.525 48 K HA 0.516 4.843 4.320 0.012 0.000 0.254 48 K C -0.583 176.180 176.600 0.271 0.000 0.934 48 K CA -0.155 56.328 56.287 0.327 0.000 0.802 48 K CB 2.073 34.772 32.500 0.333 0.000 1.295 48 K HN 0.981 nan 8.250 nan 0.000 0.433 49 D N 1.190 121.689 120.400 0.164 0.000 3.452 49 D HA -0.294 4.353 4.640 0.012 0.000 0.164 49 D C 0.466 176.673 176.300 -0.155 0.000 1.074 49 D CA 2.050 56.038 54.000 -0.019 0.000 1.069 49 D CB -1.038 39.731 40.800 -0.051 0.000 0.527 49 D HN 0.673 nan 8.370 nan 0.000 0.558 50 A N -0.112 122.330 122.820 -0.630 0.000 2.337 50 A HA 0.300 4.627 4.320 0.012 0.000 0.227 50 A C -0.201 176.840 177.584 -0.904 0.000 1.259 50 A CA 0.372 51.858 52.037 -0.919 0.000 0.870 50 A CB -0.262 17.812 19.000 -1.543 0.000 0.927 50 A HN 0.330 nan 8.150 nan 0.000 0.497 51 Y N -1.447 118.733 120.300 -0.200 0.000 2.567 51 Y HA 0.719 5.276 4.550 0.012 0.000 0.333 51 Y C 0.316 175.901 175.900 -0.524 0.000 1.106 51 Y CA -1.401 56.422 58.100 -0.462 0.000 1.157 51 Y CB 1.461 39.444 38.460 -0.795 0.000 1.277 51 Y HN 0.133 nan 8.280 nan 0.000 0.490 52 A N 0.949 123.414 122.820 -0.592 0.000 2.517 52 A HA 0.608 4.935 4.320 0.012 0.000 0.297 52 A C -2.043 175.149 177.584 -0.653 0.000 1.050 52 A CA -0.729 50.967 52.037 -0.570 0.000 0.694 52 A CB 1.079 19.669 19.000 -0.684 0.000 1.277 52 A HN 0.712 nan 8.150 nan 0.000 0.400 53 W N 3.069 124.168 121.300 -0.336 0.000 2.417 53 W HA 0.335 5.002 4.660 0.012 0.000 0.315 53 W C -0.499 175.856 176.519 -0.274 0.000 1.045 53 W CA -0.515 56.688 57.345 -0.237 0.000 1.221 53 W CB 1.867 31.227 29.460 -0.167 0.000 1.309 53 W HN 0.980 nan 8.180 nan 0.000 0.453 54 D N 0.179 120.594 120.400 0.024 0.000 2.414 54 D HA -0.028 4.620 4.640 0.012 0.000 0.259 54 D C 0.762 177.099 176.300 0.062 0.000 1.269 54 D CA -0.586 53.433 54.000 0.032 0.000 1.028 54 D CB 0.788 41.666 40.800 0.130 0.000 1.093 54 D HN 0.127 nan 8.370 nan 0.000 0.545 55 V N -0.129 119.823 119.914 0.063 0.000 3.444 55 V HA -0.097 4.031 4.120 0.012 0.000 0.271 55 V C 0.643 176.739 176.094 0.004 0.000 1.188 55 V CA 1.331 63.655 62.300 0.040 0.000 1.168 55 V CB -0.613 31.241 31.823 0.052 0.000 0.810 55 V HN 0.426 nan 8.190 nan 0.000 0.500 56 D N -0.827 119.562 120.400 -0.019 0.000 2.433 56 D HA 0.249 4.896 4.640 0.012 0.000 0.211 56 D C 1.592 177.848 176.300 -0.072 0.000 1.114 56 D CA 0.929 54.891 54.000 -0.064 0.000 0.837 56 D CB 1.295 42.022 40.800 -0.122 0.000 0.984 56 D HN 0.519 nan 8.370 nan 0.000 0.505 57 G N 1.631 110.412 108.800 -0.033 0.000 2.254 57 G HA2 -0.247 3.720 3.960 0.012 0.000 0.225 57 G HA3 -0.247 3.720 3.960 0.012 0.000 0.225 57 G C 0.195 175.079 174.900 -0.026 0.000 1.003 57 G CA -0.422 44.673 45.100 -0.009 0.000 0.622 57 G HN 0.291 nan 8.290 nan 0.000 0.507 58 N N 1.144 119.747 118.700 -0.161 0.000 2.458 58 N HA 0.413 5.160 4.740 0.012 0.000 0.258 58 N C 0.387 175.593 175.510 -0.506 0.000 1.219 58 N CA 0.186 53.023 53.050 -0.355 0.000 0.902 58 N CB 0.524 38.702 38.487 -0.514 0.000 1.076 58 N HN 0.379 nan 8.380 nan 0.000 0.455 59 R N 2.231 122.367 120.500 -0.608 0.000 2.604 59 R HA 0.411 4.758 4.340 0.012 0.000 0.287 59 R C -1.478 174.322 176.300 -0.834 0.000 0.970 59 R CA -0.352 55.270 56.100 -0.796 0.000 0.946 59 R CB 0.669 30.554 30.300 -0.691 0.000 1.127 59 R HN 0.589 nan 8.270 nan 0.000 0.473 60 Y N 1.625 121.645 120.300 -0.467 0.000 2.609 60 Y HA 0.486 5.044 4.550 0.012 0.000 0.342 60 Y C 0.161 175.950 175.900 -0.185 0.000 1.058 60 Y CA -0.921 57.039 58.100 -0.234 0.000 1.055 60 Y CB 1.750 40.117 38.460 -0.155 0.000 1.292 60 Y HN 0.316 nan 8.280 nan 0.000 0.476 61 I N 2.126 122.749 120.570 0.090 0.000 2.321 61 I HA 0.157 4.334 4.170 0.012 0.000 0.291 61 I C -0.576 175.463 176.117 -0.130 0.000 0.998 61 I CA -0.448 60.815 61.300 -0.061 0.000 1.227 61 I CB 0.872 38.855 38.000 -0.029 0.000 1.368 61 I HN 0.555 nan 8.210 nan 0.000 0.466 62 D N 5.397 125.670 120.400 -0.212 0.000 2.264 62 D HA 0.134 4.781 4.640 0.012 0.000 0.250 62 D C -0.445 175.740 176.300 -0.193 0.000 1.113 62 D CA 0.202 54.186 54.000 -0.026 0.000 0.871 62 D CB 1.101 41.991 40.800 0.149 0.000 1.167 62 D HN 0.337 nan 8.370 nan 0.000 0.447 63 Y N 1.749 122.199 120.300 0.250 0.000 2.675 63 Y HA 0.143 4.701 4.550 0.012 0.000 0.248 63 Y C 1.358 177.286 175.900 0.046 0.000 1.161 63 Y CA -0.157 58.035 58.100 0.153 0.000 1.203 63 Y CB 0.752 39.294 38.460 0.136 0.000 1.262 63 Y HN 0.239 nan 8.280 nan 0.000 0.544 64 V N -1.506 118.496 119.914 0.148 0.000 3.048 64 V HA 0.235 4.362 4.120 0.012 0.000 0.241 64 V C 1.572 177.682 176.094 0.025 0.000 1.129 64 V CA 0.838 63.113 62.300 -0.042 0.000 1.128 64 V CB -0.170 31.463 31.823 -0.318 0.000 0.849 64 V HN 0.420 nan 8.190 nan 0.000 0.475 65 G N 1.466 110.319 108.800 0.089 0.000 2.393 65 G HA2 -0.364 3.603 3.960 0.012 0.000 0.299 65 G HA3 -0.364 3.603 3.960 0.012 0.000 0.299 65 G C 0.584 175.482 174.900 -0.004 0.000 0.990 65 G CA 1.366 46.470 45.100 0.008 0.000 1.118 65 G HN 0.861 nan 8.290 nan 0.000 0.513 66 T N -1.858 112.738 114.554 0.071 0.000 4.040 66 T HA -0.308 4.049 4.350 0.012 0.000 0.341 66 T C 1.181 176.018 174.700 0.230 0.000 0.758 66 T CA 2.139 64.319 62.100 0.134 0.000 1.893 66 T CB -1.766 67.226 68.868 0.207 0.000 1.886 66 T HN 2.089 nan 8.240 nan 0.000 0.833 67 W N -2.901 118.424 121.300 0.041 0.000 4.141 67 W HA -0.161 4.506 4.660 0.012 0.000 0.336 67 W C 1.305 177.591 176.519 -0.389 0.000 1.258 67 W CA 0.843 58.167 57.345 -0.035 0.000 0.747 67 W CB -1.979 27.511 29.460 0.050 0.000 2.338 67 W HN 1.245 nan 8.180 nan 0.000 1.410 68 G N -4.392 104.155 108.800 -0.422 0.000 3.033 68 G HA2 -0.202 3.765 3.960 0.012 0.000 0.196 68 G HA3 -0.202 3.765 3.960 0.012 0.000 0.196 68 G C -0.687 174.064 174.900 -0.249 0.000 1.078 68 G CA 0.002 44.756 45.100 -0.577 0.000 0.805 68 G HN 0.151 nan 8.290 nan 0.000 0.472 69 P HA 0.117 nan 4.420 nan 0.000 0.216 69 P C 1.836 179.095 177.300 -0.067 0.000 1.150 69 P CA 2.128 65.196 63.100 -0.053 0.000 0.837 69 P CB -0.120 31.579 31.700 -0.002 0.000 0.786 70 A N -0.886 121.872 122.820 -0.102 0.000 2.253 70 A HA -0.105 4.223 4.320 0.012 0.000 0.203 70 A C 1.840 179.360 177.584 -0.106 0.000 1.272 70 A CA 0.239 52.185 52.037 -0.151 0.000 0.847 70 A CB -1.935 16.848 19.000 -0.363 0.000 0.772 70 A HN 0.190 nan 8.150 nan 0.000 0.494 71 I N -1.261 119.276 120.570 -0.054 0.000 2.300 71 I HA -0.324 3.853 4.170 0.012 0.000 0.252 71 I C 1.793 177.912 176.117 0.003 0.000 1.119 71 I CA 1.822 63.119 61.300 -0.005 0.000 1.384 71 I CB 0.012 38.029 38.000 0.029 0.000 1.062 71 I HN 0.451 nan 8.210 nan 0.000 0.426 72 C N 1.751 121.048 119.300 -0.005 0.000 2.626 72 C HA 0.488 4.955 4.460 0.012 0.000 0.266 72 C C 1.078 176.122 174.990 0.090 0.000 1.317 72 C CA 0.321 59.364 59.018 0.041 0.000 1.716 72 C CB -1.913 25.834 27.740 0.012 0.000 1.819 72 C HN 0.822 nan 8.230 nan 0.000 0.578 73 G N -0.187 108.614 108.800 0.001 0.000 2.675 73 G HA2 -0.077 3.890 3.960 0.012 0.000 0.686 73 G HA3 -0.077 3.890 3.960 0.012 0.000 0.686 73 G C -0.862 174.027 174.900 -0.018 0.000 1.215 73 G CA -0.932 44.139 45.100 -0.048 0.000 0.777 73 G HN 0.585 nan 8.290 nan 0.000 0.638 74 H N 0.369 119.464 119.070 0.042 0.000 2.836 74 H HA 0.425 4.988 4.556 0.012 0.000 0.368 74 H C 1.585 176.959 175.328 0.078 0.000 1.164 74 H CA 1.367 57.456 56.048 0.069 0.000 1.425 74 H CB 0.843 30.654 29.762 0.081 0.000 1.414 74 H HN 2.108 nan 8.280 nan 0.000 0.614 75 A N 1.327 124.287 122.820 0.234 0.000 2.714 75 A HA -0.291 4.036 4.320 0.012 0.000 0.305 75 A C 0.506 178.166 177.584 0.126 0.000 1.520 75 A CA 0.882 53.009 52.037 0.151 0.000 0.879 75 A CB -2.302 16.772 19.000 0.123 0.000 0.976 75 A HN 0.818 nan 8.150 nan 0.000 0.487 76 H N 0.761 119.862 119.070 0.051 0.000 3.192 76 H HA 0.037 4.600 4.556 0.012 0.000 0.295 76 H C -0.485 174.853 175.328 0.016 0.000 0.943 76 H CA -0.163 55.899 56.048 0.023 0.000 1.416 76 H CB 0.789 30.553 29.762 0.003 0.000 1.434 76 H HN 0.354 nan 8.280 nan 0.000 0.565 77 P HA -0.213 nan 4.420 nan 0.000 0.216 77 P C 1.046 178.448 177.300 0.172 0.000 1.154 77 P CA 1.513 64.652 63.100 0.065 0.000 0.865 77 P CB 0.343 32.017 31.700 -0.042 0.000 0.789 78 E N -0.841 119.582 120.200 0.371 0.000 2.274 78 E HA -0.049 4.308 4.350 0.012 0.000 0.194 78 E C 2.049 178.697 176.600 0.080 0.000 0.996 78 E CA 0.356 56.867 56.400 0.185 0.000 0.840 78 E CB -0.103 29.687 29.700 0.149 0.000 0.772 78 E HN 0.065 nan 8.360 nan 0.000 0.491 79 V N 1.537 121.508 119.914 0.096 0.000 2.379 79 V HA -0.165 3.962 4.120 0.012 0.000 0.243 79 V C 2.229 178.344 176.094 0.035 0.000 1.035 79 V CA 1.366 63.673 62.300 0.011 0.000 1.035 79 V CB -0.296 31.517 31.823 -0.016 0.000 0.673 79 V HN 0.398 nan 8.190 nan 0.000 0.457 80 I N 0.211 120.822 120.570 0.069 0.000 2.916 80 I HA -0.142 4.035 4.170 0.012 0.000 0.267 80 I C 2.135 178.270 176.117 0.031 0.000 1.263 80 I CA 1.895 63.223 61.300 0.046 0.000 1.471 80 I CB -0.483 37.548 38.000 0.051 0.000 1.089 80 I HN 0.581 nan 8.210 nan 0.000 0.468 81 E N 2.222 122.442 120.200 0.034 0.000 2.216 81 E HA 0.081 4.438 4.350 0.012 0.000 0.192 81 E C 2.191 178.798 176.600 0.013 0.000 0.973 81 E CA 0.716 57.130 56.400 0.022 0.000 0.851 81 E CB -0.214 29.501 29.700 0.024 0.000 0.804 81 E HN 0.415 nan 8.360 nan 0.000 0.477 82 A N 1.929 124.754 122.820 0.009 0.000 1.933 82 A HA -0.044 4.283 4.320 0.012 0.000 0.218 82 A C 2.258 179.837 177.584 -0.008 0.000 1.175 82 A CA 0.955 52.990 52.037 -0.003 0.000 0.628 82 A CB -0.631 18.360 19.000 -0.013 0.000 0.814 82 A HN 0.284 nan 8.150 nan 0.000 0.444 83 L N -1.139 120.080 121.223 -0.006 0.000 2.291 83 L HA -0.109 4.239 4.340 0.012 0.000 0.214 83 L C 2.497 179.364 176.870 -0.005 0.000 1.120 83 L CA 0.994 55.827 54.840 -0.011 0.000 0.799 83 L CB -0.368 41.686 42.059 -0.009 0.000 0.925 83 L HN 0.386 nan 8.230 nan 0.000 0.446 84 K N -0.022 120.380 120.400 0.002 0.000 1.973 84 K HA -0.120 4.208 4.320 0.012 0.000 0.210 84 K C 2.080 178.683 176.600 0.005 0.000 1.045 84 K CA 1.236 57.525 56.287 0.004 0.000 0.937 84 K CB -0.205 32.299 32.500 0.007 0.000 0.721 84 K HN 0.026 nan 8.250 nan 0.000 0.438 85 V N 1.601 121.519 119.914 0.006 0.000 2.282 85 V HA -0.312 3.815 4.120 0.012 0.000 0.249 85 V C 2.376 178.477 176.094 0.011 0.000 1.057 85 V CA 2.154 64.459 62.300 0.009 0.000 1.032 85 V CB -0.797 31.030 31.823 0.008 0.000 0.645 85 V HN 0.419 nan 8.190 nan 0.000 0.447 86 A N 0.969 123.792 122.820 0.004 0.000 1.883 86 A HA -0.285 4.042 4.320 0.012 0.000 0.217 86 A C 2.263 179.852 177.584 0.008 0.000 1.186 86 A CA 2.521 54.560 52.037 0.003 0.000 0.624 86 A CB -0.601 18.388 19.000 -0.019 0.000 0.822 86 A HN 0.710 nan 8.150 nan 0.000 0.444 87 M N -1.606 117.994 119.600 0.000 0.000 2.539 87 M HA 0.001 4.488 4.480 0.012 0.000 0.261 87 M C 1.286 177.601 176.300 0.024 0.000 1.069 87 M CA 2.131 57.433 55.300 0.004 0.000 1.081 87 M CB -0.491 32.106 32.600 -0.004 0.000 1.412 87 M HN 0.260 nan 8.290 nan 0.000 0.482 88 E N 1.570 121.786 120.200 0.027 0.000 2.265 88 E HA -0.093 4.264 4.350 0.012 0.000 0.196 88 E C 1.407 178.038 176.600 0.051 0.000 0.996 88 E CA 1.108 57.527 56.400 0.032 0.000 0.832 88 E CB 0.066 29.781 29.700 0.025 0.000 0.756 88 E HN 0.533 nan 8.360 nan 0.000 0.491 89 K N -0.892 119.552 120.400 0.074 0.000 2.444 89 K HA 0.215 4.542 4.320 0.012 0.000 0.193 89 K C -0.193 176.530 176.600 0.205 0.000 1.024 89 K CA 0.432 56.796 56.287 0.128 0.000 1.077 89 K CB 1.116 33.714 32.500 0.164 0.000 0.833 89 K HN 0.180 nan 8.250 nan 0.000 0.517 90 G N -0.285 108.599 108.800 0.139 0.000 2.674 90 G HA2 -0.198 3.769 3.960 0.012 0.000 0.686 90 G HA3 -0.198 3.769 3.960 0.012 0.000 0.686 90 G C 0.434 175.360 174.900 0.045 0.000 1.195 90 G CA -0.333 44.858 45.100 0.153 0.000 0.776 90 G HN 0.065 nan 8.290 nan 0.000 0.654 91 T N -2.263 112.291 114.554 -0.001 0.000 3.014 91 T HA 0.527 4.884 4.350 0.012 0.000 0.263 91 T C 1.123 175.716 174.700 -0.178 0.000 1.078 91 T CA 1.509 63.560 62.100 -0.082 0.000 1.135 91 T CB 0.322 69.166 68.868 -0.040 0.000 0.895 91 T HN 1.604 nan 8.240 nan 0.000 0.480 92 S N -0.781 114.842 115.700 -0.128 0.000 2.533 92 S HA 0.630 5.108 4.470 0.012 0.000 0.271 92 S C -0.885 173.778 174.600 0.104 0.000 1.143 92 S CA -0.804 57.302 58.200 -0.155 0.000 0.891 92 S CB 1.030 64.200 63.200 -0.049 0.000 1.105 92 S HN 0.085 nan 8.310 nan 0.000 0.468 93 F N 1.878 121.829 119.950 0.001 0.000 2.479 93 F HA 0.441 4.975 4.527 0.011 0.000 0.280 93 F C 2.175 177.980 175.800 0.009 0.000 0.982 93 F CA 0.653 58.656 58.000 0.004 0.000 1.276 93 F CB -0.870 38.132 39.000 0.002 0.000 1.137 93 F HN 0.891 nan 8.300 nan 0.000 0.660 94 G N 0.403 109.331 108.800 0.214 0.000 2.131 94 G HA2 0.167 4.135 3.960 0.012 0.000 0.223 94 G HA3 0.167 4.135 3.960 0.012 0.000 0.223 94 G C 0.012 174.985 174.900 0.123 0.000 0.990 94 G CA 0.114 45.289 45.100 0.125 0.000 0.671 94 G HN 0.804 nan 8.290 nan 0.000 0.521 95 A N -0.963 121.959 122.820 0.171 0.000 2.593 95 A HA 0.931 5.258 4.320 0.012 0.000 0.290 95 A C -2.687 174.994 177.584 0.162 0.000 1.126 95 A CA -0.964 51.151 52.037 0.130 0.000 0.695 95 A CB 0.772 19.826 19.000 0.091 0.000 1.290 95 A HN 0.144 nan 8.150 nan 0.000 0.414 96 P HA 0.422 nan 4.420 nan 0.000 0.269 96 P C -0.571 176.827 177.300 0.163 0.000 1.217 96 P CA 0.052 63.220 63.100 0.112 0.000 0.783 96 P CB 0.223 31.968 31.700 0.074 0.000 0.898 97 C N -1.140 118.250 119.300 0.150 0.000 2.891 97 C HA 0.747 5.215 4.460 0.012 0.000 0.342 97 C C 1.431 176.483 174.990 0.103 0.000 1.126 97 C CA -0.186 58.940 59.018 0.180 0.000 1.322 97 C CB 0.822 28.741 27.740 0.299 0.000 1.763 97 C HN 0.684 nan 8.230 nan 0.000 0.491 98 A N 1.909 124.780 122.820 0.085 0.000 1.997 98 A HA -0.099 4.228 4.320 0.012 0.000 0.221 98 A C 1.933 179.544 177.584 0.045 0.000 1.172 98 A CA 2.146 54.218 52.037 0.058 0.000 0.645 98 A CB -0.646 18.383 19.000 0.048 0.000 0.813 98 A HN 1.014 nan 8.150 nan 0.000 0.454 99 L N -0.967 120.277 121.223 0.034 0.000 2.081 99 L HA -0.276 4.072 4.340 0.012 0.000 0.212 99 L C 2.549 179.410 176.870 -0.016 0.000 1.080 99 L CA 1.929 56.766 54.840 -0.006 0.000 0.754 99 L CB -0.735 41.299 42.059 -0.042 0.000 0.893 99 L HN 0.524 nan 8.230 nan 0.000 0.433 100 E N 0.012 120.216 120.200 0.007 0.000 2.077 100 E HA -0.215 4.142 4.350 0.012 0.000 0.193 100 E C 1.916 178.601 176.600 0.141 0.000 0.989 100 E CA 1.373 57.809 56.400 0.059 0.000 0.800 100 E CB -0.071 29.692 29.700 0.105 0.000 0.746 100 E HN 0.474 nan 8.360 nan 0.000 0.452 101 N N 0.109 118.865 118.700 0.094 0.000 2.084 101 N HA -0.141 4.606 4.740 0.012 0.000 0.190 101 N C 1.821 177.381 175.510 0.083 0.000 1.030 101 N CA 0.960 54.061 53.050 0.085 0.000 0.849 101 N CB -0.394 38.127 38.487 0.057 0.000 1.012 101 N HN -0.037 nan 8.380 nan 0.000 0.423 102 V N 1.150 121.099 119.914 0.059 0.000 2.287 102 V HA -0.189 3.938 4.120 0.012 0.000 0.248 102 V C 2.299 178.434 176.094 0.067 0.000 1.053 102 V CA 1.321 63.650 62.300 0.049 0.000 1.027 102 V CB -0.537 31.301 31.823 0.024 0.000 0.646 102 V HN 0.340 nan 8.190 nan 0.000 0.447 103 L N -0.320 120.945 121.223 0.069 0.000 2.044 103 L HA -0.117 4.231 4.340 0.012 0.000 0.205 103 L C 2.669 179.703 176.870 0.274 0.000 1.075 103 L CA 1.702 56.605 54.840 0.106 0.000 0.747 103 L CB -0.640 41.387 42.059 -0.053 0.000 0.903 103 L HN 0.379 nan 8.230 nan 0.000 0.435 104 A N -0.297 122.743 122.820 0.367 0.000 1.917 104 A HA -0.324 4.004 4.320 0.012 0.000 0.219 104 A C 2.122 179.766 177.584 0.101 0.000 1.182 104 A CA 2.177 54.345 52.037 0.218 0.000 0.633 104 A CB -0.645 18.429 19.000 0.123 0.000 0.819 104 A HN 0.567 nan 8.150 nan 0.000 0.448 105 E N -0.751 119.507 120.200 0.097 0.000 2.051 105 E HA -0.207 4.150 4.350 0.012 0.000 0.192 105 E C 2.112 178.764 176.600 0.086 0.000 0.991 105 E CA 1.587 58.029 56.400 0.070 0.000 0.799 105 E CB -0.208 29.530 29.700 0.063 0.000 0.748 105 E HN 0.681 nan 8.360 nan 0.000 0.449 106 M N -0.131 119.533 119.600 0.108 0.000 2.080 106 M HA -0.187 4.300 4.480 0.012 0.000 0.260 106 M C 2.332 178.721 176.300 0.147 0.000 1.068 106 M CA 1.174 56.554 55.300 0.134 0.000 1.109 106 M CB -0.161 32.514 32.600 0.125 0.000 1.342 106 M HN 0.079 nan 8.290 nan 0.000 0.405 107 V N 1.021 121.021 119.914 0.143 0.000 2.332 107 V HA -0.274 3.853 4.120 0.012 0.000 0.248 107 V C 1.954 178.094 176.094 0.077 0.000 1.055 107 V CA 1.803 64.195 62.300 0.153 0.000 1.038 107 V CB -0.993 30.919 31.823 0.148 0.000 0.651 107 V HN 0.473 nan 8.190 nan 0.000 0.450 108 N N 0.030 118.755 118.700 0.042 0.000 2.149 108 N HA -0.178 4.569 4.740 0.012 0.000 0.188 108 N C 1.731 177.258 175.510 0.028 0.000 1.019 108 N CA 1.588 54.645 53.050 0.011 0.000 0.857 108 N CB -0.472 38.016 38.487 0.001 0.000 0.997 108 N HN 0.522 nan 8.380 nan 0.000 0.426 109 D N 0.494 120.934 120.400 0.066 0.000 2.084 109 D HA -0.017 4.630 4.640 0.012 0.000 0.196 109 D C 1.717 178.078 176.300 0.101 0.000 0.985 109 D CA 1.086 55.141 54.000 0.093 0.000 0.826 109 D CB 0.123 41.004 40.800 0.136 0.000 0.978 109 D HN 0.161 nan 8.370 nan 0.000 0.456 110 A N 0.844 123.726 122.820 0.102 0.000 1.873 110 A HA -0.120 4.207 4.320 0.012 0.000 0.218 110 A C 1.343 178.836 177.584 -0.152 0.000 1.193 110 A CA 1.104 53.105 52.037 -0.060 0.000 0.629 110 A CB -0.605 18.274 19.000 -0.201 0.000 0.826 110 A HN 0.155 nan 8.150 nan 0.000 0.447 111 V N 0.638 120.477 119.914 -0.125 0.000 2.406 111 V HA 0.179 4.306 4.120 0.012 0.000 0.272 111 V C -1.571 174.479 176.094 -0.073 0.000 1.043 111 V CA -1.044 61.170 62.300 -0.143 0.000 0.915 111 V CB 1.096 32.832 31.823 -0.144 0.000 0.988 111 V HN 0.207 nan 8.190 nan 0.000 0.466 112 P HA -0.181 nan 4.420 nan 0.000 0.213 112 P C 1.934 179.206 177.300 -0.046 0.000 1.170 112 P CA 2.023 65.100 63.100 -0.038 0.000 0.902 112 P CB 0.110 31.793 31.700 -0.029 0.000 0.789 113 S N -0.857 114.807 115.700 -0.060 0.000 2.402 113 S HA -0.077 4.400 4.470 0.012 0.000 0.229 113 S C 1.032 175.588 174.600 -0.073 0.000 1.021 113 S CA 0.610 58.765 58.200 -0.076 0.000 0.974 113 S CB -1.387 61.751 63.200 -0.104 0.000 0.800 113 S HN 0.028 nan 8.310 nan 0.000 0.484 114 I N 2.374 122.903 120.570 -0.068 0.000 2.517 114 I HA 0.152 4.329 4.170 0.012 0.000 0.285 114 I C 0.917 176.997 176.117 -0.062 0.000 1.106 114 I CA 0.191 61.449 61.300 -0.070 0.000 1.402 114 I CB 0.604 38.562 38.000 -0.069 0.000 1.399 114 I HN 0.349 nan 8.210 nan 0.000 0.535 115 E N 5.386 125.544 120.200 -0.070 0.000 2.508 115 E HA 0.248 4.605 4.350 0.012 0.000 0.217 115 E C -0.045 176.512 176.600 -0.071 0.000 0.896 115 E CA 0.037 56.401 56.400 -0.059 0.000 1.118 115 E CB 1.231 30.899 29.700 -0.053 0.000 1.133 115 E HN 0.615 nan 8.360 nan 0.000 0.526 116 M N 1.746 121.286 119.600 -0.100 0.000 2.294 116 M HA 0.244 4.731 4.480 0.012 0.000 0.280 116 M C -2.004 174.178 176.300 -0.197 0.000 1.085 116 M CA -0.643 54.582 55.300 -0.124 0.000 0.969 116 M CB 1.904 34.445 32.600 -0.099 0.000 1.770 116 M HN -0.166 nan 8.290 nan 0.000 0.485 117 V N 1.722 121.473 119.914 -0.272 0.000 2.919 117 V HA 0.888 5.015 4.120 0.012 0.000 0.316 117 V C -0.867 174.883 176.094 -0.572 0.000 1.077 117 V CA -0.819 61.211 62.300 -0.450 0.000 0.977 117 V CB 1.772 33.239 31.823 -0.594 0.000 1.039 117 V HN 0.910 nan 8.190 nan 0.000 0.441 118 R N 1.338 121.372 120.500 -0.776 0.000 2.502 118 R HA 0.589 4.936 4.340 0.012 0.000 0.298 118 R C -1.721 174.180 176.300 -0.666 0.000 1.018 118 R CA -0.698 54.971 56.100 -0.719 0.000 0.899 118 R CB 0.747 30.540 30.300 -0.846 0.000 1.181 118 R HN 0.552 nan 8.270 nan 0.000 0.444 119 F N 2.949 122.791 119.950 -0.181 0.000 2.382 119 F HA 0.646 5.179 4.527 0.010 0.000 0.331 119 F C 0.575 176.350 175.800 -0.042 0.000 1.121 119 F CA -0.234 57.709 58.000 -0.095 0.000 1.183 119 F CB 1.246 40.208 39.000 -0.064 0.000 1.207 119 F HN 0.245 nan 8.300 nan 0.000 0.555 120 V N 1.245 121.295 119.914 0.227 0.000 3.181 120 V HA 0.283 4.411 4.120 0.012 0.000 0.307 120 V C -0.235 175.935 176.094 0.127 0.000 1.310 120 V CA -0.827 61.569 62.300 0.161 0.000 1.067 120 V CB 2.536 34.479 31.823 0.200 0.000 1.081 120 V HN 0.744 nan 8.190 nan 0.000 0.453 121 N N 0.858 119.614 118.700 0.093 0.000 2.336 121 N HA 0.244 4.991 4.740 0.012 0.000 0.189 121 N C -0.347 175.204 175.510 0.067 0.000 1.113 121 N CA 0.638 53.728 53.050 0.067 0.000 0.858 121 N CB 0.397 38.915 38.487 0.051 0.000 0.970 121 N HN 0.756 nan 8.380 nan 0.000 0.471 122 S N -3.470 112.278 115.700 0.080 0.000 2.656 122 S HA 0.345 4.822 4.470 0.012 0.000 0.265 122 S C 0.836 175.480 174.600 0.073 0.000 1.110 122 S CA -0.536 57.708 58.200 0.073 0.000 0.821 122 S CB 0.390 63.631 63.200 0.069 0.000 1.099 122 S HN -0.027 nan 8.310 nan 0.000 0.471 123 G N 0.806 109.644 108.800 0.063 0.000 2.418 123 G HA2 -0.057 3.911 3.960 0.012 0.000 0.217 123 G HA3 -0.057 3.911 3.960 0.012 0.000 0.217 123 G C 1.148 176.050 174.900 0.003 0.000 1.158 123 G CA 1.666 46.793 45.100 0.045 0.000 0.771 123 G HN 0.867 nan 8.290 nan 0.000 0.545 124 T N 0.784 115.326 114.554 -0.019 0.000 2.759 124 T HA -0.070 4.287 4.350 0.012 0.000 0.269 124 T C 2.209 176.877 174.700 -0.053 0.000 1.042 124 T CA 1.583 63.627 62.100 -0.094 0.000 1.140 124 T CB -0.129 68.638 68.868 -0.168 0.000 0.864 124 T HN 0.505 nan 8.240 nan 0.000 0.455 125 E N 0.726 120.926 120.200 0.000 0.000 2.112 125 E HA 0.087 4.444 4.350 0.012 0.000 0.190 125 E C 2.572 179.186 176.600 0.023 0.000 0.979 125 E CA 0.701 57.112 56.400 0.017 0.000 0.814 125 E CB -0.130 29.602 29.700 0.053 0.000 0.762 125 E HN 0.450 nan 8.360 nan 0.000 0.460 126 A N 0.933 123.793 122.820 0.067 0.000 1.898 126 A HA -0.176 4.151 4.320 0.012 0.000 0.216 126 A C 2.397 179.966 177.584 -0.026 0.000 1.181 126 A CA 1.086 53.187 52.037 0.107 0.000 0.620 126 A CB -0.827 18.278 19.000 0.175 0.000 0.819 126 A HN 0.334 nan 8.150 nan 0.000 0.442 127 C N -1.291 118.002 119.300 -0.012 0.000 2.446 127 C HA -0.060 4.407 4.460 0.012 0.000 0.277 127 C C 2.771 177.820 174.990 0.099 0.000 1.275 127 C CA 1.332 60.344 59.018 -0.009 0.000 1.727 127 C CB -1.112 26.558 27.740 -0.117 0.000 2.010 127 C HN 0.746 nan 8.230 nan 0.000 0.486 128 M N 1.063 120.703 119.600 0.066 0.000 2.159 128 M HA -0.107 4.380 4.480 0.012 0.000 0.263 128 M C 2.229 178.468 176.300 -0.101 0.000 1.063 128 M CA 1.999 57.312 55.300 0.022 0.000 1.110 128 M CB -0.228 32.358 32.600 -0.023 0.000 1.374 128 M HN 0.356 nan 8.290 nan 0.000 0.411 129 A N -0.814 121.874 122.820 -0.220 0.000 1.897 129 A HA -0.106 4.221 4.320 0.012 0.000 0.215 129 A C 2.063 179.350 177.584 -0.494 0.000 1.181 129 A CA 1.541 53.324 52.037 -0.423 0.000 0.620 129 A CB -1.088 17.462 19.000 -0.750 0.000 0.821 129 A HN 0.403 nan 8.150 nan 0.000 0.443 130 V N -0.171 119.468 119.914 -0.459 0.000 2.626 130 V HA -0.141 3.986 4.120 0.012 0.000 0.252 130 V C 2.240 178.265 176.094 -0.115 0.000 1.067 130 V CA 1.558 63.691 62.300 -0.279 0.000 1.081 130 V CB -0.302 31.430 31.823 -0.152 0.000 0.686 130 V HN 0.611 nan 8.190 nan 0.000 0.468 131 L N -0.328 120.859 121.223 -0.060 0.000 1.961 131 L HA -0.224 4.124 4.340 0.012 0.000 0.210 131 L C 2.828 179.650 176.870 -0.080 0.000 1.072 131 L CA 2.133 56.950 54.840 -0.039 0.000 0.749 131 L CB -0.399 41.593 42.059 -0.112 0.000 0.889 131 L HN 0.258 nan 8.230 nan 0.000 0.432 132 R N -0.576 119.863 120.500 -0.101 0.000 2.115 132 R HA -0.281 4.067 4.340 0.012 0.000 0.239 132 R C 2.121 178.394 176.300 -0.045 0.000 1.133 132 R CA 1.930 57.984 56.100 -0.076 0.000 0.935 132 R CB -0.866 29.388 30.300 -0.076 0.000 0.853 132 R HN 0.250 nan 8.270 nan 0.000 0.433 133 L N 0.912 122.096 121.223 -0.064 0.000 2.043 133 L HA -0.227 4.120 4.340 0.012 0.000 0.212 133 L C 2.236 179.129 176.870 0.039 0.000 1.075 133 L CA 1.765 56.597 54.840 -0.014 0.000 0.752 133 L CB -0.320 41.710 42.059 -0.048 0.000 0.891 133 L HN 0.259 nan 8.230 nan 0.000 0.432 134 M N -1.449 118.158 119.600 0.013 0.000 2.073 134 M HA -0.266 4.221 4.480 0.012 0.000 0.258 134 M C 2.389 178.736 176.300 0.077 0.000 1.070 134 M CA 1.850 57.180 55.300 0.051 0.000 1.103 134 M CB -0.505 32.106 32.600 0.018 0.000 1.321 134 M HN 0.215 nan 8.290 nan 0.000 0.405 135 R N 0.157 120.672 120.500 0.026 0.000 2.070 135 R HA -0.112 4.236 4.340 0.012 0.000 0.233 135 R C 2.370 178.685 176.300 0.026 0.000 1.137 135 R CA 1.670 57.777 56.100 0.011 0.000 0.945 135 R CB -0.837 29.451 30.300 -0.021 0.000 0.845 135 R HN 0.411 nan 8.270 nan 0.000 0.430 136 A N 0.657 123.500 122.820 0.038 0.000 1.917 136 A HA -0.245 4.082 4.320 0.012 0.000 0.219 136 A C 2.059 179.683 177.584 0.067 0.000 1.182 136 A CA 1.504 53.568 52.037 0.045 0.000 0.633 136 A CB -0.779 18.254 19.000 0.055 0.000 0.819 136 A HN 0.477 nan 8.150 nan 0.000 0.448 137 Y N 1.363 121.658 120.300 -0.008 0.000 2.220 137 Y HA -0.159 4.398 4.550 0.011 0.000 0.291 137 Y C 2.863 178.762 175.900 -0.002 0.000 1.129 137 Y CA 2.345 60.443 58.100 -0.003 0.000 1.161 137 Y CB -0.380 38.078 38.460 -0.003 0.000 0.997 137 Y HN 0.440 nan 8.280 nan 0.000 0.522 138 T N -3.993 110.529 114.554 -0.052 0.000 3.035 138 T HA 0.246 4.603 4.350 0.012 0.000 0.259 138 T C 1.748 176.389 174.700 -0.099 0.000 1.078 138 T CA 0.716 62.753 62.100 -0.106 0.000 1.132 138 T CB -0.393 68.502 68.868 0.044 0.000 0.900 138 T HN 0.633 nan 8.240 nan 0.000 0.480 139 G N 1.631 110.393 108.800 -0.063 0.000 2.143 139 G HA2 -0.225 3.742 3.960 0.012 0.000 0.249 139 G HA3 -0.225 3.742 3.960 0.012 0.000 0.249 139 G C 0.052 174.931 174.900 -0.033 0.000 0.981 139 G CA -0.014 45.055 45.100 -0.052 0.000 0.665 139 G HN 0.738 nan 8.290 nan 0.000 0.528 140 R N -0.412 120.075 120.500 -0.023 0.000 2.732 140 R HA 0.556 4.904 4.340 0.012 0.000 0.278 140 R C 0.088 176.370 176.300 -0.030 0.000 0.976 140 R CA -0.820 55.267 56.100 -0.022 0.000 0.963 140 R CB 1.111 31.405 30.300 -0.010 0.000 1.150 140 R HN -0.016 nan 8.270 nan 0.000 0.478 141 D N 1.127 121.502 120.400 -0.041 0.000 2.277 141 D HA 0.010 4.658 4.640 0.012 0.000 0.209 141 D C -0.085 176.173 176.300 -0.070 0.000 0.970 141 D CA 1.069 55.037 54.000 -0.053 0.000 0.874 141 D CB 0.464 41.233 40.800 -0.052 0.000 0.982 141 D HN 0.258 nan 8.370 nan 0.000 0.504 142 K N 0.460 120.813 120.400 -0.079 0.000 2.168 142 K HA 0.329 4.656 4.320 0.012 0.000 0.258 142 K C -0.112 176.422 176.600 -0.109 0.000 1.010 142 K CA -0.303 55.922 56.287 -0.103 0.000 0.929 142 K CB 1.686 34.110 32.500 -0.125 0.000 0.998 142 K HN -0.111 nan 8.250 nan 0.000 0.479 143 I N 2.381 122.880 120.570 -0.119 0.000 2.722 143 I HA 0.320 4.497 4.170 0.012 0.000 0.295 143 I C -0.737 175.306 176.117 -0.125 0.000 1.161 143 I CA -0.697 60.541 61.300 -0.103 0.000 1.032 143 I CB 2.040 39.995 38.000 -0.075 0.000 1.244 143 I HN 0.534 nan 8.210 nan 0.000 0.421 144 I N 5.913 126.400 120.570 -0.138 0.000 2.354 144 I HA 0.285 4.462 4.170 0.012 0.000 0.286 144 I C -0.126 175.888 176.117 -0.172 0.000 1.007 144 I CA -0.602 60.577 61.300 -0.201 0.000 1.167 144 I CB 1.042 38.869 38.000 -0.289 0.000 1.320 144 I HN 0.454 nan 8.210 nan 0.000 0.458 145 K N 5.932 126.256 120.400 -0.127 0.000 2.259 145 K HA 0.626 4.953 4.320 0.012 0.000 0.252 145 K C -1.223 175.345 176.600 -0.055 0.000 0.936 145 K CA -0.589 55.708 56.287 0.017 0.000 0.810 145 K CB 1.668 34.284 32.500 0.193 0.000 1.143 145 K HN 0.132 nan 8.250 nan 0.000 0.427 146 F N 1.141 121.228 119.950 0.228 0.000 2.370 146 F HA 0.189 4.723 4.527 0.012 0.000 0.324 146 F C 0.883 176.792 175.800 0.182 0.000 1.116 146 F CA -0.380 57.759 58.000 0.231 0.000 1.123 146 F CB 1.111 40.324 39.000 0.355 0.000 1.238 146 F HN 0.615 nan 8.300 nan 0.000 0.536 147 E N 0.588 121.005 120.200 0.363 0.000 2.257 147 E HA 0.354 4.711 4.350 0.012 0.000 0.278 147 E C 0.712 177.374 176.600 0.104 0.000 1.049 147 E CA 0.767 57.297 56.400 0.218 0.000 0.876 147 E CB 0.224 30.075 29.700 0.250 0.000 1.035 147 E HN 0.850 nan 8.360 nan 0.000 0.419 148 G N 3.255 111.963 108.800 -0.154 0.000 2.213 148 G HA2 -0.253 3.715 3.960 0.012 0.000 0.226 148 G HA3 -0.253 3.715 3.960 0.012 0.000 0.226 148 G C 0.311 175.049 174.900 -0.270 0.000 0.992 148 G CA -0.116 44.681 45.100 -0.506 0.000 0.632 148 G HN 0.629 nan 8.290 nan 0.000 0.511 149 C N 0.211 119.450 119.300 -0.100 0.000 2.595 149 C HA 0.678 5.145 4.460 0.012 0.000 0.384 149 C C 0.152 175.023 174.990 -0.199 0.000 1.289 149 C CA -0.106 58.827 59.018 -0.142 0.000 2.372 149 C CB 0.431 28.157 27.740 -0.022 0.000 2.593 149 C HN 0.427 nan 8.230 nan 0.000 0.639 150 Y N 0.409 120.395 120.300 -0.523 0.000 2.406 150 Y HA 0.433 4.990 4.550 0.012 0.000 0.340 150 Y C 0.067 175.542 175.900 -0.707 0.000 0.975 150 Y CA -0.549 57.282 58.100 -0.448 0.000 1.056 150 Y CB 0.780 39.092 38.460 -0.247 0.000 1.210 150 Y HN 0.872 nan 8.280 nan 0.000 0.448 151 H N 3.322 121.911 119.070 -0.802 0.000 2.750 151 H HA 0.533 5.096 4.556 0.012 0.000 0.239 151 H C 0.415 175.224 175.328 -0.864 0.000 1.210 151 H CA -0.060 55.486 56.048 -0.835 0.000 0.936 151 H CB 0.642 29.635 29.762 -1.282 0.000 2.074 151 H HN 0.980 nan 8.280 nan 0.000 0.622 152 G N 1.150 109.246 108.800 -1.173 0.000 2.566 152 G HA2 -0.220 3.747 3.960 0.012 0.000 0.599 152 G HA3 -0.220 3.747 3.960 0.012 0.000 0.599 152 G C -0.131 174.431 174.900 -0.564 0.000 1.292 152 G CA -0.383 44.267 45.100 -0.750 0.000 0.922 152 G HN 0.594 nan 8.290 nan 0.000 0.514 153 H N -0.603 118.432 119.070 -0.058 0.000 2.488 153 H HA 0.626 5.189 4.556 0.012 0.000 0.294 153 H C 0.865 176.250 175.328 0.094 0.000 1.088 153 H CA 0.501 56.603 56.048 0.090 0.000 1.086 153 H CB -0.376 29.479 29.762 0.154 0.000 1.569 153 H HN 1.290 nan 8.280 nan 0.000 0.548 154 A N 1.438 124.226 122.820 -0.055 0.000 2.524 154 A HA -0.020 4.307 4.320 0.012 0.000 0.250 154 A C 0.630 178.200 177.584 -0.023 0.000 1.078 154 A CA 0.006 52.022 52.037 -0.034 0.000 0.761 154 A CB 0.067 19.066 19.000 -0.002 0.000 1.012 154 A HN 0.374 nan 8.150 nan 0.000 0.500 155 D N 2.049 122.435 120.400 -0.024 0.000 2.558 155 D HA -0.283 4.364 4.640 0.012 0.000 0.190 155 D C 1.605 177.851 176.300 -0.090 0.000 1.047 155 D CA 2.611 56.591 54.000 -0.033 0.000 0.880 155 D CB -0.197 40.575 40.800 -0.046 0.000 0.926 155 D HN 0.708 nan 8.370 nan 0.000 0.465 156 M N -1.301 118.157 119.600 -0.237 0.000 2.394 156 M HA -0.060 4.427 4.480 0.012 0.000 0.264 156 M C 0.984 177.123 176.300 -0.267 0.000 1.073 156 M CA 0.630 55.748 55.300 -0.304 0.000 1.111 156 M CB 0.101 32.429 32.600 -0.452 0.000 1.401 156 M HN -0.006 nan 8.290 nan 0.000 0.448 157 F N -0.632 119.304 119.950 -0.024 0.000 2.789 157 F HA 0.043 4.577 4.527 0.011 0.000 0.300 157 F C 0.993 176.807 175.800 0.023 0.000 1.132 157 F CA 0.169 58.168 58.000 -0.002 0.000 1.404 157 F CB -0.250 38.729 39.000 -0.035 0.000 1.114 157 F HN -0.057 nan 8.300 nan 0.000 0.584 158 L N 1.437 122.757 121.223 0.162 0.000 2.912 158 L HA 0.148 4.495 4.340 0.012 0.000 0.246 158 L C -0.249 176.681 176.870 0.099 0.000 1.371 158 L CA -0.060 54.864 54.840 0.140 0.000 1.196 158 L CB -1.483 40.645 42.059 0.115 0.000 1.596 158 L HN -0.235 nan 8.230 nan 0.000 0.429 159 V N 0.023 120.003 119.914 0.110 0.000 2.524 159 V HA 0.336 4.463 4.120 0.012 0.000 0.297 159 V C 0.531 176.674 176.094 0.082 0.000 1.035 159 V CA -1.290 61.056 62.300 0.077 0.000 0.867 159 V CB 1.603 33.460 31.823 0.057 0.000 1.004 159 V HN 0.388 nan 8.190 nan 0.000 0.426 160 K N 1.756 122.192 120.400 0.060 0.000 3.096 160 K HA -0.185 4.142 4.320 0.012 0.000 0.266 160 K C 0.362 176.959 176.600 -0.005 0.000 1.043 160 K CA 0.921 57.235 56.287 0.045 0.000 0.758 160 K CB -1.038 31.506 32.500 0.074 0.000 1.260 160 K HN 1.160 nan 8.250 nan 0.000 0.481 161 A N -0.381 122.442 122.820 0.005 0.000 2.304 161 A HA 0.717 5.044 4.320 0.012 0.000 0.271 161 A C 1.270 178.754 177.584 -0.168 0.000 1.091 161 A CA 0.170 52.212 52.037 0.007 0.000 0.812 161 A CB 0.671 19.770 19.000 0.164 0.000 1.056 161 A HN 0.433 nan 8.150 nan 0.000 0.489 162 G N -0.609 108.079 108.800 -0.187 0.000 3.365 162 G HA2 0.433 4.400 3.960 0.012 0.000 0.185 162 G HA3 0.433 4.400 3.960 0.012 0.000 0.185 162 G C 0.877 175.587 174.900 -0.316 0.000 1.565 162 G CA 0.880 45.767 45.100 -0.355 0.000 0.984 162 G HN 1.723 nan 8.290 nan 0.000 0.604 163 S N -1.387 114.133 115.700 -0.300 0.000 4.108 163 S HA -0.269 4.208 4.470 0.012 0.000 0.550 163 S C 1.971 176.375 174.600 -0.326 0.000 1.916 163 S CA 2.595 60.566 58.200 -0.382 0.000 4.207 163 S CB -1.590 61.116 63.200 -0.823 0.000 0.522 163 S HN 1.725 nan 8.310 nan 0.000 0.534 164 G N 0.191 108.749 108.800 -0.403 0.000 2.448 164 G HA2 0.055 4.022 3.960 0.012 0.000 0.218 164 G HA3 0.055 4.022 3.960 0.012 0.000 0.218 164 G C 1.491 176.283 174.900 -0.179 0.000 1.135 164 G CA 1.211 46.163 45.100 -0.247 0.000 0.784 164 G HN 0.721 nan 8.290 nan 0.000 0.543 165 V N 1.543 121.337 119.914 -0.201 0.000 2.332 165 V HA -0.166 3.961 4.120 0.012 0.000 0.248 165 V C 3.256 179.264 176.094 -0.143 0.000 1.055 165 V CA 2.053 64.277 62.300 -0.125 0.000 1.038 165 V CB -0.948 30.823 31.823 -0.087 0.000 0.651 165 V HN 0.466 nan 8.190 nan 0.000 0.450 166 A N 0.173 122.845 122.820 -0.246 0.000 1.832 166 A HA -0.208 4.119 4.320 0.012 0.000 0.214 166 A C 2.422 179.841 177.584 -0.275 0.000 1.200 166 A CA 2.470 54.288 52.037 -0.364 0.000 0.610 166 A CB -1.308 17.263 19.000 -0.716 0.000 0.842 166 A HN 0.471 nan 8.150 nan 0.000 0.444 167 T N 0.628 115.094 114.554 -0.147 0.000 2.680 167 T HA -0.198 4.159 4.350 0.012 0.000 0.268 167 T C 1.695 176.431 174.700 0.059 0.000 1.033 167 T CA 1.847 64.004 62.100 0.096 0.000 1.152 167 T CB -0.433 68.489 68.868 0.091 0.000 0.859 167 T HN 0.326 nan 8.240 nan 0.000 0.452 168 L N -0.026 121.198 121.223 0.001 0.000 2.341 168 L HA 0.248 4.596 4.340 0.012 0.000 0.214 168 L C 1.738 178.619 176.870 0.018 0.000 1.115 168 L CA 0.422 55.272 54.840 0.017 0.000 0.820 168 L CB -0.354 41.706 42.059 0.001 0.000 0.944 168 L HN 0.518 nan 8.230 nan 0.000 0.452 169 G N 0.830 109.626 108.800 -0.006 0.000 2.248 169 G HA2 -0.212 3.755 3.960 0.012 0.000 0.263 169 G HA3 -0.212 3.755 3.960 0.012 0.000 0.263 169 G C -0.292 174.612 174.900 0.007 0.000 1.082 169 G CA -0.381 44.722 45.100 0.004 0.000 0.863 169 G HN 0.019 nan 8.290 nan 0.000 0.495 170 L N 0.884 122.105 121.223 -0.004 0.000 2.360 170 L HA 0.636 4.983 4.340 0.012 0.000 0.271 170 L C -0.458 176.418 176.870 0.011 0.000 1.057 170 L CA -2.307 52.536 54.840 0.004 0.000 0.803 170 L CB 0.580 42.639 42.059 -0.000 0.000 1.207 170 L HN 0.186 nan 8.230 nan 0.000 0.445 171 P HA 0.156 nan 4.420 nan 0.000 0.293 171 P C -0.636 176.680 177.300 0.026 0.000 1.298 171 P CA -0.505 62.609 63.100 0.023 0.000 0.757 171 P CB 0.508 32.220 31.700 0.021 0.000 1.262 172 S N -0.723 114.995 115.700 0.030 0.000 2.513 172 S HA 0.389 4.866 4.470 0.012 0.000 0.276 172 S C 0.556 175.176 174.600 0.034 0.000 1.254 172 S CA 0.178 58.399 58.200 0.036 0.000 1.053 172 S CB 0.147 63.369 63.200 0.037 0.000 0.958 172 S HN 0.631 nan 8.310 nan 0.000 0.491 173 S N 2.804 118.530 115.700 0.043 0.000 4.158 173 S HA -0.142 4.335 4.470 0.012 0.000 0.613 173 S C -2.575 172.046 174.600 0.034 0.000 1.866 173 S CA 0.341 58.566 58.200 0.041 0.000 4.250 173 S CB -2.489 60.730 63.200 0.030 0.000 0.202 173 S HN 0.780 nan 8.310 nan 0.000 0.455 174 P HA 0.164 nan 4.420 nan 0.000 0.053 174 P C 0.077 177.388 177.300 0.018 0.000 0.953 174 P CA 2.173 65.284 63.100 0.018 0.000 1.019 174 P CB -1.363 30.348 31.700 0.018 0.000 1.826 175 G N -0.065 108.744 108.800 0.015 0.000 2.421 175 G HA2 -0.071 3.896 3.960 0.012 0.000 0.188 175 G HA3 -0.071 3.896 3.960 0.012 0.000 0.188 175 G C -0.126 174.781 174.900 0.013 0.000 1.001 175 G CA 0.025 45.134 45.100 0.015 0.000 0.693 175 G HN 1.184 nan 8.290 nan 0.000 0.479 176 V N 1.629 121.551 119.914 0.013 0.000 2.364 176 V HA 0.758 4.885 4.120 0.012 0.000 0.272 176 V C -1.903 174.190 176.094 -0.003 0.000 1.036 176 V CA -1.999 60.304 62.300 0.004 0.000 0.880 176 V CB 0.932 32.757 31.823 0.004 0.000 0.991 176 V HN 0.083 nan 8.190 nan 0.000 0.460 177 P HA 0.178 nan 4.420 nan 0.000 0.265 177 P C 0.259 177.550 177.300 -0.015 0.000 1.187 177 P CA -0.087 63.006 63.100 -0.011 0.000 0.766 177 P CB 0.539 32.230 31.700 -0.015 0.000 0.820 178 K N 2.528 122.921 120.400 -0.013 0.000 2.152 178 K HA -0.176 4.151 4.320 0.012 0.000 0.206 178 K C 1.732 178.319 176.600 -0.022 0.000 1.048 178 K CA 1.458 57.736 56.287 -0.015 0.000 0.933 178 K CB -0.346 32.147 32.500 -0.012 0.000 0.721 178 K HN 0.379 nan 8.250 nan 0.000 0.447 179 K N 0.065 120.451 120.400 -0.023 0.000 2.113 179 K HA -0.187 4.140 4.320 0.012 0.000 0.208 179 K C 1.608 178.186 176.600 -0.037 0.000 1.047 179 K CA 2.023 58.293 56.287 -0.027 0.000 0.928 179 K CB -0.076 32.410 32.500 -0.024 0.000 0.716 179 K HN 0.423 nan 8.250 nan 0.000 0.446 180 T N -4.007 110.522 114.554 -0.041 0.000 3.033 180 T HA -0.013 4.344 4.350 0.012 0.000 0.248 180 T C 1.968 176.628 174.700 -0.066 0.000 1.040 180 T CA 1.068 63.133 62.100 -0.058 0.000 1.133 180 T CB -0.263 68.567 68.868 -0.064 0.000 0.895 180 T HN 0.067 nan 8.240 nan 0.000 0.465 181 T N 1.423 115.947 114.554 -0.051 0.000 2.977 181 T HA 0.173 4.531 4.350 0.012 0.000 0.271 181 T C 1.960 176.633 174.700 -0.046 0.000 1.105 181 T CA 1.069 63.141 62.100 -0.046 0.000 1.116 181 T CB -0.802 68.052 68.868 -0.024 0.000 0.878 181 T HN 0.574 nan 8.240 nan 0.000 0.509 182 A N 1.077 123.869 122.820 -0.045 0.000 2.168 182 A HA 0.056 4.383 4.320 0.012 0.000 0.215 182 A C 1.958 179.507 177.584 -0.058 0.000 1.152 182 A CA 0.788 52.798 52.037 -0.045 0.000 0.716 182 A CB -0.186 18.790 19.000 -0.039 0.000 0.794 182 A HN 0.454 nan 8.150 nan 0.000 0.465 183 N N -0.155 118.503 118.700 -0.070 0.000 2.280 183 N HA 0.021 4.769 4.740 0.012 0.000 0.192 183 N C -0.527 174.927 175.510 -0.094 0.000 1.109 183 N CA 0.385 53.385 53.050 -0.083 0.000 0.855 183 N CB 0.438 38.872 38.487 -0.088 0.000 0.974 183 N HN 0.206 nan 8.380 nan 0.000 0.482 184 T N 1.894 116.399 114.554 -0.082 0.000 2.781 184 T HA 0.324 4.681 4.350 0.012 0.000 0.305 184 T C -0.157 174.504 174.700 -0.065 0.000 1.001 184 T CA -0.425 61.632 62.100 -0.072 0.000 0.950 184 T CB 1.074 69.911 68.868 -0.050 0.000 0.955 184 T HN -0.147 nan 8.240 nan 0.000 0.471 185 L N 4.755 125.923 121.223 -0.092 0.000 2.264 185 L HA 0.437 4.785 4.340 0.012 0.000 0.289 185 L C 1.170 177.976 176.870 -0.107 0.000 1.044 185 L CA -0.144 54.633 54.840 -0.106 0.000 0.807 185 L CB 0.987 42.952 42.059 -0.157 0.000 1.192 185 L HN 0.740 nan 8.230 nan 0.000 0.425 186 T N -0.458 114.054 114.554 -0.069 0.000 2.897 186 T HA 0.836 5.193 4.350 0.012 0.000 0.278 186 T C 0.024 174.682 174.700 -0.071 0.000 0.981 186 T CA -0.657 61.410 62.100 -0.054 0.000 0.973 186 T CB 1.937 70.815 68.868 0.016 0.000 1.092 186 T HN 0.603 nan 8.240 nan 0.000 0.543 187 T N 0.360 114.901 114.554 -0.023 0.000 3.033 187 T HA 0.397 4.754 4.350 0.012 0.000 0.362 187 T C -3.271 171.600 174.700 0.285 0.000 1.723 187 T CA -0.953 61.179 62.100 0.053 0.000 1.110 187 T CB 1.144 69.972 68.868 -0.066 0.000 1.515 187 T HN 0.476 nan 8.240 nan 0.000 0.484 188 P HA 0.165 nan 4.420 nan 0.000 0.264 188 P C -0.963 176.598 177.300 0.434 0.000 1.193 188 P CA -0.037 63.250 63.100 0.311 0.000 0.763 188 P CB -0.014 31.793 31.700 0.179 0.000 0.810 189 Y N 3.822 124.237 120.300 0.192 0.000 2.511 189 Y HA -0.103 4.454 4.550 0.012 0.000 0.347 189 Y C 1.523 177.197 175.900 -0.377 0.000 1.257 189 Y CA 1.211 59.216 58.100 -0.159 0.000 1.469 189 Y CB -0.185 38.165 38.460 -0.183 0.000 1.353 189 Y HN 0.613 nan 8.280 nan 0.000 0.617 190 N N 0.435 118.232 118.700 -1.505 0.000 2.900 190 N HA -0.288 4.460 4.740 0.012 0.000 0.240 190 N C -1.184 173.959 175.510 -0.613 0.000 0.953 190 N CA 1.034 53.120 53.050 -1.607 0.000 0.950 190 N CB -0.789 37.267 38.487 -0.719 0.000 1.102 190 N HN 0.527 nan 8.380 nan 0.000 0.593 191 D N 0.922 121.249 120.400 -0.121 0.000 2.524 191 D HA 0.222 4.870 4.640 0.012 0.000 0.222 191 D C 1.020 177.493 176.300 0.289 0.000 1.142 191 D CA -0.154 53.912 54.000 0.111 0.000 0.973 191 D CB 0.178 41.060 40.800 0.136 0.000 1.025 191 D HN 0.215 nan 8.370 nan 0.000 0.519 192 L N 1.981 123.378 121.223 0.289 0.000 2.079 192 L HA -0.152 4.196 4.340 0.012 0.000 0.210 192 L C 1.981 178.949 176.870 0.163 0.000 1.081 192 L CA 0.982 55.976 54.840 0.256 0.000 0.752 192 L CB 0.074 42.245 42.059 0.187 0.000 0.896 192 L HN 0.347 nan 8.230 nan 0.000 0.433 193 E N -0.156 120.115 120.200 0.118 0.000 2.153 193 E HA -0.203 4.154 4.350 0.012 0.000 0.194 193 E C 2.195 178.848 176.600 0.089 0.000 0.988 193 E CA 1.256 57.707 56.400 0.085 0.000 0.811 193 E CB -0.190 29.544 29.700 0.058 0.000 0.746 193 E HN 0.505 nan 8.360 nan 0.000 0.466 194 A N 1.058 123.942 122.820 0.107 0.000 1.933 194 A HA -0.134 4.194 4.320 0.012 0.000 0.218 194 A C 2.606 180.237 177.584 0.078 0.000 1.175 194 A CA 1.425 53.514 52.037 0.087 0.000 0.628 194 A CB -0.607 18.456 19.000 0.105 0.000 0.814 194 A HN 0.133 nan 8.150 nan 0.000 0.444 195 V N 0.423 120.414 119.914 0.128 0.000 2.237 195 V HA -0.324 3.803 4.120 0.012 0.000 0.245 195 V C 2.401 178.603 176.094 0.179 0.000 1.046 195 V CA 2.399 64.782 62.300 0.137 0.000 1.007 195 V CB -0.946 31.003 31.823 0.209 0.000 0.638 195 V HN 0.547 nan 8.190 nan 0.000 0.445 196 K N 0.679 121.169 120.400 0.150 0.000 2.059 196 K HA -0.234 4.093 4.320 0.012 0.000 0.212 196 K C 2.325 178.994 176.600 0.116 0.000 1.050 196 K CA 1.768 58.130 56.287 0.124 0.000 0.927 196 K CB -0.619 31.924 32.500 0.073 0.000 0.714 196 K HN 0.484 nan 8.250 nan 0.000 0.447 197 A N 1.384 124.250 122.820 0.077 0.000 1.978 197 A HA -0.146 4.182 4.320 0.012 0.000 0.220 197 A C 2.131 179.730 177.584 0.025 0.000 1.170 197 A CA 1.310 53.376 52.037 0.048 0.000 0.636 197 A CB -0.573 18.448 19.000 0.034 0.000 0.810 197 A HN 0.188 nan 8.150 nan 0.000 0.448 198 L N -2.462 118.760 121.223 -0.002 0.000 2.109 198 L HA -0.107 4.241 4.340 0.012 0.000 0.207 198 L C 2.434 179.215 176.870 -0.148 0.000 1.086 198 L CA 1.001 55.781 54.840 -0.100 0.000 0.760 198 L CB -0.412 41.538 42.059 -0.183 0.000 0.910 198 L HN 0.385 nan 8.230 nan 0.000 0.437 199 F N 0.084 119.968 119.950 -0.110 0.000 2.084 199 F HA -0.166 4.368 4.527 0.012 0.000 0.296 199 F C 2.593 178.349 175.800 -0.073 0.000 1.111 199 F CA 1.402 59.306 58.000 -0.160 0.000 1.224 199 F CB -0.635 38.139 39.000 -0.376 0.000 0.991 199 F HN -0.023 nan 8.300 nan 0.000 0.471 200 A N -0.975 121.944 122.820 0.165 0.000 2.125 200 A HA -0.198 4.129 4.320 0.012 0.000 0.219 200 A C 2.007 179.633 177.584 0.071 0.000 1.156 200 A CA 1.737 53.850 52.037 0.126 0.000 0.671 200 A CB -0.726 18.335 19.000 0.102 0.000 0.794 200 A HN 0.505 nan 8.150 nan 0.000 0.459 201 E N -0.598 119.623 120.200 0.035 0.000 2.481 201 E HA 0.041 4.398 4.350 0.012 0.000 0.198 201 E C -0.395 176.196 176.600 -0.014 0.000 1.027 201 E CA -0.070 56.334 56.400 0.006 0.000 0.900 201 E CB 0.106 29.801 29.700 -0.007 0.000 0.993 201 E HN 0.568 nan 8.360 nan 0.000 0.482 202 N N 1.800 120.486 118.700 -0.024 0.000 2.646 202 N HA 0.207 4.954 4.740 0.012 0.000 0.296 202 N C -2.816 172.689 175.510 -0.009 0.000 1.886 202 N CA -0.995 52.027 53.050 -0.046 0.000 0.855 202 N CB 1.633 40.050 38.487 -0.116 0.000 1.336 202 N HN 0.054 nan 8.380 nan 0.000 0.496 203 P HA 0.026 nan 4.420 nan 0.000 0.265 203 P C 1.045 178.384 177.300 0.066 0.000 1.187 203 P CA 0.947 64.105 63.100 0.097 0.000 0.766 203 P CB 0.462 32.214 31.700 0.087 0.000 0.820 204 G N 2.270 111.127 108.800 0.096 0.000 2.166 204 G HA2 -0.315 3.652 3.960 0.012 0.000 0.260 204 G HA3 -0.315 3.652 3.960 0.012 0.000 0.260 204 G C 0.614 175.529 174.900 0.026 0.000 0.986 204 G CA 0.532 45.667 45.100 0.060 0.000 0.683 204 G HN 0.623 nan 8.290 nan 0.000 0.527 205 E N -1.068 119.134 120.200 0.005 0.000 2.485 205 E HA 0.229 4.587 4.350 0.012 0.000 0.213 205 E C 0.576 177.134 176.600 -0.069 0.000 0.923 205 E CA -0.461 55.917 56.400 -0.036 0.000 1.054 205 E CB 0.741 30.407 29.700 -0.057 0.000 1.077 205 E HN 0.413 nan 8.360 nan 0.000 0.509 206 I N 1.751 122.264 120.570 -0.094 0.000 2.379 206 I HA 0.121 4.298 4.170 0.012 0.000 0.290 206 I C 1.127 177.237 176.117 -0.011 0.000 1.063 206 I CA 0.016 61.214 61.300 -0.171 0.000 1.351 206 I CB 0.657 38.302 38.000 -0.591 0.000 1.410 206 I HN 0.013 nan 8.210 nan 0.000 0.505 207 A N 5.235 128.043 122.820 -0.019 0.000 1.935 207 A HA 0.512 4.839 4.320 0.012 0.000 0.214 207 A C 1.072 178.699 177.584 0.071 0.000 1.178 207 A CA 1.071 53.130 52.037 0.036 0.000 0.640 207 A CB -0.073 18.935 19.000 0.012 0.000 0.825 207 A HN 0.843 nan 8.150 nan 0.000 0.447 208 G N -2.775 106.048 108.800 0.038 0.000 2.349 208 G HA2 0.454 4.421 3.960 0.012 0.000 0.294 208 G HA3 0.454 4.421 3.960 0.012 0.000 0.294 208 G C -1.786 173.137 174.900 0.038 0.000 1.380 208 G CA -0.016 45.129 45.100 0.074 0.000 0.811 208 G HN 0.484 nan 8.290 nan 0.000 0.519 209 V N 0.808 120.769 119.914 0.079 0.000 2.495 209 V HA 0.696 4.823 4.120 0.012 0.000 0.298 209 V C -0.214 175.951 176.094 0.118 0.000 1.031 209 V CA -0.691 61.660 62.300 0.085 0.000 0.871 209 V CB 1.509 33.428 31.823 0.161 0.000 0.988 209 V HN 0.760 nan 8.190 nan 0.000 0.432 210 I N 6.553 127.191 120.570 0.114 0.000 2.569 210 I HA 0.800 4.978 4.170 0.012 0.000 0.296 210 I C -1.261 175.014 176.117 0.263 0.000 1.028 210 I CA -0.766 60.588 61.300 0.091 0.000 1.082 210 I CB 1.728 39.644 38.000 -0.141 0.000 1.264 210 I HN 0.762 nan 8.210 nan 0.000 0.429 211 L N 3.376 124.814 121.223 0.359 0.000 2.710 211 L HA 0.553 4.901 4.340 0.012 0.000 0.260 211 L C -1.567 175.522 176.870 0.365 0.000 0.993 211 L CA -0.932 54.207 54.840 0.498 0.000 0.877 211 L CB 1.972 44.332 42.059 0.501 0.000 1.461 211 L HN 0.485 nan 8.230 nan 0.000 0.413 212 E N 3.010 123.390 120.200 0.299 0.000 2.070 212 E HA 0.174 4.531 4.350 0.012 0.000 0.282 212 E C -1.764 174.861 176.600 0.040 0.000 1.104 212 E CA -1.665 54.800 56.400 0.108 0.000 0.876 212 E CB 0.992 30.692 29.700 -0.000 0.000 1.055 212 E HN 0.480 nan 8.360 nan 0.000 0.401 213 P HA -0.185 nan 4.420 nan 0.000 0.218 213 P C 0.252 177.503 177.300 -0.081 0.000 1.150 213 P CA 1.456 64.342 63.100 -0.356 0.000 0.841 213 P CB 0.434 31.724 31.700 -0.683 0.000 0.784 214 I N -0.959 119.557 120.570 -0.090 0.000 2.571 214 I HA 0.164 4.341 4.170 0.012 0.000 0.289 214 I C -0.153 175.856 176.117 -0.180 0.000 1.115 214 I CA -1.291 59.935 61.300 -0.124 0.000 1.045 214 I CB 3.045 40.957 38.000 -0.147 0.000 1.238 214 I HN -0.392 nan 8.210 nan 0.000 0.424 215 V N 4.614 124.323 119.914 -0.341 0.000 2.775 215 V HA 0.369 4.497 4.120 0.012 0.000 0.299 215 V C 1.068 177.064 176.094 -0.163 0.000 1.062 215 V CA 0.354 62.458 62.300 -0.326 0.000 1.063 215 V CB 1.221 32.698 31.823 -0.577 0.000 0.994 215 V HN 1.071 nan 8.190 nan 0.000 0.483 216 G N 1.517 110.282 108.800 -0.058 0.000 3.040 216 G HA2 0.031 3.998 3.960 0.012 0.000 0.214 216 G HA3 0.031 3.998 3.960 0.012 0.000 0.214 216 G C 0.538 175.461 174.900 0.037 0.000 1.093 216 G CA -0.191 44.932 45.100 0.038 0.000 0.931 216 G HN 0.595 nan 8.290 nan 0.000 0.632 217 N N 1.295 119.992 118.700 -0.004 0.000 2.251 217 N HA 0.068 4.815 4.740 0.012 0.000 0.217 217 N C 0.562 176.062 175.510 -0.016 0.000 1.124 217 N CA 0.622 53.664 53.050 -0.014 0.000 0.843 217 N CB 0.873 39.331 38.487 -0.047 0.000 1.024 217 N HN 0.330 nan 8.380 nan 0.000 0.501 218 S N -1.107 114.627 115.700 0.057 0.000 2.828 218 S HA 0.508 4.985 4.470 0.012 0.000 0.240 218 S C 0.530 175.365 174.600 0.393 0.000 0.912 218 S CA -0.182 58.144 58.200 0.210 0.000 1.100 218 S CB 0.839 64.055 63.200 0.026 0.000 1.271 218 S HN 0.370 nan 8.310 nan 0.000 0.476 219 G N 1.610 110.586 108.800 0.294 0.000 2.660 219 G HA2 -0.012 3.955 3.960 0.012 0.000 0.247 219 G HA3 -0.012 3.955 3.960 0.012 0.000 0.247 219 G C -0.805 174.224 174.900 0.214 0.000 1.328 219 G CA -0.530 44.710 45.100 0.233 0.000 0.884 219 G HN 1.054 nan 8.290 nan 0.000 0.531 220 F N 0.668 120.641 119.950 0.038 0.000 2.404 220 F HA 0.812 5.346 4.527 0.012 0.000 0.354 220 F C 0.206 176.077 175.800 0.118 0.000 1.122 220 F CA -1.096 56.902 58.000 -0.004 0.000 1.080 220 F CB 0.679 39.613 39.000 -0.111 0.000 1.131 220 F HN 0.475 nan 8.300 nan 0.000 0.471 221 I N 6.969 127.245 120.570 -0.489 0.000 2.534 221 I HA 0.351 4.528 4.170 0.012 0.000 0.288 221 I C -1.040 174.742 176.117 -0.558 0.000 1.077 221 I CA -1.068 59.959 61.300 -0.456 0.000 1.051 221 I CB 2.048 39.853 38.000 -0.325 0.000 1.234 221 I HN 0.273 nan 8.210 nan 0.000 0.425 222 V N 6.827 126.512 119.914 -0.383 0.000 2.617 222 V HA 0.406 4.533 4.120 0.012 0.000 0.298 222 V C -1.960 174.172 176.094 0.063 0.000 1.048 222 V CA -1.610 60.594 62.300 -0.160 0.000 0.964 222 V CB 1.390 33.174 31.823 -0.065 0.000 1.004 222 V HN 0.581 nan 8.190 nan 0.000 0.466 223 P HA 0.122 nan 4.420 nan 0.000 0.271 223 P C -0.661 176.673 177.300 0.056 0.000 1.218 223 P CA -0.287 62.925 63.100 0.186 0.000 0.780 223 P CB 0.669 32.549 31.700 0.300 0.000 0.901 224 D N 0.513 120.892 120.400 -0.035 0.000 2.382 224 D HA 0.197 4.844 4.640 0.012 0.000 0.240 224 D C 0.434 176.741 176.300 0.011 0.000 1.146 224 D CA 0.236 54.222 54.000 -0.024 0.000 0.897 224 D CB 0.666 41.397 40.800 -0.115 0.000 1.197 224 D HN 0.352 nan 8.370 nan 0.000 0.432 225 A N 0.725 123.533 122.820 -0.020 0.000 2.540 225 A HA 0.429 4.756 4.320 0.012 0.000 0.239 225 A C 1.474 179.063 177.584 0.007 0.000 1.061 225 A CA 0.686 52.699 52.037 -0.039 0.000 0.758 225 A CB -0.119 18.855 19.000 -0.044 0.000 0.991 225 A HN 0.798 nan 8.150 nan 0.000 0.502 226 G N 1.351 110.153 108.800 0.003 0.000 2.328 226 G HA2 -0.383 3.584 3.960 0.012 0.000 0.256 226 G HA3 -0.383 3.584 3.960 0.012 0.000 0.256 226 G C 0.970 175.909 174.900 0.065 0.000 1.014 226 G CA 1.159 46.273 45.100 0.024 0.000 0.620 226 G HN 1.493 nan 8.290 nan 0.000 0.530 227 F N 1.449 121.355 119.950 -0.074 0.000 2.154 227 F HA 0.064 4.598 4.527 0.012 0.000 0.301 227 F C 2.441 178.204 175.800 -0.062 0.000 1.087 227 F CA 2.391 60.335 58.000 -0.093 0.000 1.274 227 F CB -0.262 38.638 39.000 -0.167 0.000 1.009 227 F HN 0.269 nan 8.300 nan 0.000 0.485 228 L N -0.417 120.748 121.223 -0.096 0.000 2.023 228 L HA -0.145 4.202 4.340 0.012 0.000 0.205 228 L C 2.376 179.205 176.870 -0.068 0.000 1.073 228 L CA 1.410 56.175 54.840 -0.125 0.000 0.745 228 L CB -0.839 41.264 42.059 0.074 0.000 0.900 228 L HN 0.014 nan 8.230 nan 0.000 0.435 229 E N 0.681 120.871 120.200 -0.016 0.000 2.070 229 E HA -0.203 4.154 4.350 0.012 0.000 0.197 229 E C 2.131 178.703 176.600 -0.047 0.000 1.004 229 E CA 1.431 57.825 56.400 -0.011 0.000 0.805 229 E CB -0.732 28.967 29.700 -0.002 0.000 0.744 229 E HN 0.487 nan 8.360 nan 0.000 0.451 230 G N 0.800 109.556 108.800 -0.073 0.000 2.476 230 G HA2 -0.281 3.686 3.960 0.012 0.000 0.218 230 G HA3 -0.281 3.686 3.960 0.012 0.000 0.218 230 G C 1.524 176.358 174.900 -0.109 0.000 1.164 230 G CA 0.977 46.030 45.100 -0.079 0.000 0.768 230 G HN 0.183 nan 8.290 nan 0.000 0.560 231 L N -0.460 120.651 121.223 -0.186 0.000 2.131 231 L HA -0.039 4.308 4.340 0.012 0.000 0.210 231 L C 3.087 179.917 176.870 -0.067 0.000 1.092 231 L CA 0.715 55.469 54.840 -0.143 0.000 0.759 231 L CB -0.336 41.594 42.059 -0.215 0.000 0.903 231 L HN 0.113 nan 8.230 nan 0.000 0.435 232 R N 0.299 120.769 120.500 -0.051 0.000 2.062 232 R HA -0.130 4.218 4.340 0.012 0.000 0.229 232 R C 2.046 178.316 176.300 -0.050 0.000 1.128 232 R CA 1.289 57.363 56.100 -0.043 0.000 0.960 232 R CB -0.207 30.079 30.300 -0.023 0.000 0.855 232 R HN 0.407 nan 8.270 nan 0.000 0.432 233 E N 0.574 120.745 120.200 -0.050 0.000 2.038 233 E HA -0.182 4.175 4.350 0.012 0.000 0.195 233 E C 1.913 178.476 176.600 -0.062 0.000 1.000 233 E CA 1.485 57.857 56.400 -0.048 0.000 0.803 233 E CB -0.179 29.497 29.700 -0.040 0.000 0.750 233 E HN 0.262 nan 8.360 nan 0.000 0.448 234 I N 0.747 121.264 120.570 -0.089 0.000 2.439 234 I HA -0.150 4.027 4.170 0.012 0.000 0.251 234 I C 2.230 178.214 176.117 -0.221 0.000 1.139 234 I CA 2.040 63.255 61.300 -0.142 0.000 1.438 234 I CB -1.511 36.364 38.000 -0.208 0.000 1.085 234 I HN 0.082 nan 8.210 nan 0.000 0.427 235 T N -0.191 114.252 114.554 -0.185 0.000 2.867 235 T HA -0.047 4.310 4.350 0.012 0.000 0.268 235 T C 2.170 176.837 174.700 -0.056 0.000 1.057 235 T CA 1.078 63.092 62.100 -0.144 0.000 1.136 235 T CB -0.805 68.051 68.868 -0.020 0.000 0.874 235 T HN 0.419 nan 8.240 nan 0.000 0.466 236 L N 0.742 121.936 121.223 -0.048 0.000 2.056 236 L HA 0.013 4.360 4.340 0.012 0.000 0.207 236 L C 3.044 179.893 176.870 -0.036 0.000 1.078 236 L CA 1.645 56.467 54.840 -0.030 0.000 0.749 236 L CB -0.438 41.599 42.059 -0.036 0.000 0.901 236 L HN 0.371 nan 8.230 nan 0.000 0.433 237 E N -0.713 119.459 120.200 -0.047 0.000 2.338 237 E HA -0.212 4.145 4.350 0.012 0.000 0.197 237 E C 0.628 177.086 176.600 -0.238 0.000 1.007 237 E CA 0.924 57.251 56.400 -0.120 0.000 0.849 237 E CB 0.191 29.822 29.700 -0.115 0.000 0.774 237 E HN 0.601 nan 8.360 nan 0.000 0.506 238 H N -0.342 118.626 119.070 -0.170 0.000 2.662 238 H HA 0.158 4.721 4.556 0.012 0.000 0.268 238 H C -0.778 174.545 175.328 -0.009 0.000 1.152 238 H CA -0.136 55.848 56.048 -0.106 0.000 1.072 238 H CB 0.652 30.293 29.762 -0.202 0.000 1.660 238 H HN 0.046 nan 8.280 nan 0.000 0.584 239 D N 0.363 120.804 120.400 0.069 0.000 2.708 239 D HA -0.159 4.488 4.640 0.012 0.000 0.236 239 D C -0.047 176.325 176.300 0.119 0.000 1.146 239 D CA 1.022 55.066 54.000 0.073 0.000 0.662 239 D CB -1.158 39.669 40.800 0.045 0.000 1.059 239 D HN 0.560 nan 8.370 nan 0.000 0.428 240 A N -0.182 122.717 122.820 0.131 0.000 2.330 240 A HA 0.691 5.018 4.320 0.012 0.000 0.329 240 A C -0.223 177.430 177.584 0.115 0.000 1.135 240 A CA -0.626 51.513 52.037 0.169 0.000 0.817 240 A CB 1.246 20.423 19.000 0.294 0.000 1.269 240 A HN 0.088 nan 8.150 nan 0.000 0.469 241 L N 0.984 122.273 121.223 0.110 0.000 2.312 241 L HA 0.453 4.800 4.340 0.012 0.000 0.281 241 L C -0.389 176.496 176.870 0.025 0.000 1.070 241 L CA -0.240 54.630 54.840 0.052 0.000 0.805 241 L CB 1.120 43.210 42.059 0.051 0.000 1.174 241 L HN 0.630 nan 8.230 nan 0.000 0.434 242 L N 5.618 126.816 121.223 -0.042 0.000 2.276 242 L HA 0.609 4.956 4.340 0.012 0.000 0.286 242 L C -0.919 175.848 176.870 -0.172 0.000 1.024 242 L CA -0.145 54.647 54.840 -0.081 0.000 0.826 242 L CB 1.238 43.211 42.059 -0.143 0.000 1.211 242 L HN 0.302 nan 8.230 nan 0.000 0.422 243 V N 5.146 125.023 119.914 -0.062 0.000 2.448 243 V HA 0.483 4.610 4.120 0.012 0.000 0.295 243 V C -0.606 175.590 176.094 0.171 0.000 1.025 243 V CA -0.534 61.741 62.300 -0.041 0.000 0.859 243 V CB 1.339 33.160 31.823 -0.004 0.000 0.988 243 V HN 0.439 nan 8.190 nan 0.000 0.431 244 F N 2.533 122.494 119.950 0.018 0.000 2.385 244 F HA 0.381 4.915 4.527 0.012 0.000 0.360 244 F C 0.515 176.336 175.800 0.035 0.000 1.122 244 F CA -1.708 56.315 58.000 0.038 0.000 1.090 244 F CB 1.232 40.244 39.000 0.021 0.000 1.150 244 F HN 0.546 nan 8.300 nan 0.000 0.472 245 D N 3.729 124.279 120.400 0.251 0.000 2.435 245 D HA 0.020 4.667 4.640 0.012 0.000 0.230 245 D C 0.283 176.664 176.300 0.135 0.000 1.215 245 D CA 0.253 54.357 54.000 0.173 0.000 0.947 245 D CB 0.198 41.158 40.800 0.267 0.000 1.048 245 D HN 0.584 nan 8.370 nan 0.000 0.512 246 E N 2.723 122.993 120.200 0.117 0.000 2.349 246 E HA 0.039 4.396 4.350 0.012 0.000 0.201 246 E C 1.476 178.125 176.600 0.082 0.000 1.087 246 E CA -0.218 56.226 56.400 0.073 0.000 1.128 246 E CB 0.943 30.669 29.700 0.043 0.000 1.188 246 E HN 0.314 nan 8.360 nan 0.000 0.445 247 V N 0.876 120.845 119.914 0.092 0.000 2.407 247 V HA -0.242 3.885 4.120 0.012 0.000 0.248 247 V C 2.078 178.232 176.094 0.100 0.000 1.055 247 V CA 1.766 64.125 62.300 0.098 0.000 1.049 247 V CB -0.156 31.715 31.823 0.080 0.000 0.662 247 V HN 0.421 nan 8.190 nan 0.000 0.455 248 M N -0.577 119.083 119.600 0.100 0.000 2.516 248 M HA -0.023 4.465 4.480 0.012 0.000 0.259 248 M C 1.889 178.273 176.300 0.141 0.000 1.146 248 M CA 1.345 56.717 55.300 0.120 0.000 1.122 248 M CB 0.288 32.990 32.600 0.171 0.000 1.341 248 M HN 0.525 nan 8.290 nan 0.000 0.478 249 T N -2.585 112.030 114.554 0.102 0.000 3.022 249 T HA 0.249 4.606 4.350 0.012 0.000 0.250 249 T C 1.028 175.750 174.700 0.036 0.000 1.060 249 T CA 0.176 62.322 62.100 0.077 0.000 1.013 249 T CB -0.420 68.449 68.868 0.001 0.000 0.982 249 T HN 0.339 nan 8.240 nan 0.000 0.508 250 G N 0.644 109.469 108.800 0.043 0.000 2.334 250 G HA2 0.399 4.367 3.960 0.012 0.000 0.261 250 G HA3 0.399 4.367 3.960 0.012 0.000 0.261 250 G C -0.062 174.902 174.900 0.106 0.000 1.257 250 G CA -0.509 44.568 45.100 -0.039 0.000 0.935 250 G HN 0.308 nan 8.290 nan 0.000 0.480 251 F N -0.479 119.483 119.950 0.020 0.000 2.748 251 F HA -0.242 4.292 4.527 0.012 0.000 0.370 251 F C 1.887 177.853 175.800 0.276 0.000 0.620 251 F CA 1.455 59.522 58.000 0.112 0.000 1.233 251 F CB -1.120 37.929 39.000 0.082 0.000 1.708 251 F HN 0.586 nan 8.300 nan 0.000 0.298 252 R N 0.180 120.862 120.500 0.304 0.000 2.119 252 R HA 0.225 4.572 4.340 0.012 0.000 0.202 252 R C 1.992 178.476 176.300 0.306 0.000 1.114 252 R CA 0.556 56.856 56.100 0.333 0.000 1.089 252 R CB 0.044 30.491 30.300 0.245 0.000 1.000 252 R HN 0.160 nan 8.270 nan 0.000 0.487 253 I N 1.338 121.986 120.570 0.130 0.000 2.361 253 I HA 0.037 4.214 4.170 0.012 0.000 0.251 253 I C 0.850 176.927 176.117 -0.066 0.000 1.133 253 I CA 1.050 62.372 61.300 0.036 0.000 1.413 253 I CB -0.843 37.103 38.000 -0.090 0.000 1.073 253 I HN 0.311 nan 8.210 nan 0.000 0.424 254 A N -2.110 120.576 122.820 -0.225 0.000 2.544 254 A HA 0.288 4.615 4.320 0.012 0.000 0.291 254 A C 0.177 177.354 177.584 -0.677 0.000 1.055 254 A CA -0.552 51.102 52.037 -0.639 0.000 0.651 254 A CB -0.256 18.522 19.000 -0.369 0.000 1.296 254 A HN 0.015 nan 8.150 nan 0.000 0.431 255 Y N 0.771 120.498 120.300 -0.955 0.000 2.193 255 Y HA -0.038 4.519 4.550 0.012 0.000 0.285 255 Y C 1.947 177.665 175.900 -0.303 0.000 1.166 255 Y CA 3.161 61.085 58.100 -0.292 0.000 1.181 255 Y CB -0.051 38.383 38.460 -0.044 0.000 0.976 255 Y HN 0.748 nan 8.280 nan 0.000 0.520 256 G N -1.157 107.424 108.800 -0.365 0.000 3.277 256 G HA2 0.430 4.397 3.960 0.012 0.000 0.243 256 G HA3 0.430 4.397 3.960 0.012 0.000 0.243 256 G C 0.536 175.197 174.900 -0.399 0.000 1.107 256 G CA 0.305 45.136 45.100 -0.448 0.000 0.771 256 G HN 0.810 nan 8.290 nan 0.000 0.544 257 G N -0.680 107.892 108.800 -0.380 0.000 2.725 257 G HA2 -0.173 3.794 3.960 0.012 0.000 0.220 257 G HA3 -0.173 3.794 3.960 0.012 0.000 0.220 257 G C 0.953 175.714 174.900 -0.232 0.000 1.357 257 G CA -0.307 44.624 45.100 -0.282 0.000 0.866 257 G HN 0.638 nan 8.290 nan 0.000 0.548 258 V N 1.043 120.810 119.914 -0.244 0.000 2.324 258 V HA -0.320 3.807 4.120 0.012 0.000 0.250 258 V C 3.083 179.073 176.094 -0.172 0.000 1.060 258 V CA 3.376 65.463 62.300 -0.355 0.000 1.042 258 V CB -0.986 30.594 31.823 -0.405 0.000 0.650 258 V HN 0.947 nan 8.190 nan 0.000 0.450 259 Q N 0.338 120.136 119.800 -0.004 0.000 2.297 259 Q HA -0.268 4.079 4.340 0.012 0.000 0.208 259 Q C 2.053 178.091 176.000 0.064 0.000 0.981 259 Q CA 2.177 58.074 55.803 0.157 0.000 0.876 259 Q CB -0.303 28.576 28.738 0.236 0.000 0.921 259 Q HN 0.810 nan 8.270 nan 0.000 0.446 260 E N 0.627 120.814 120.200 -0.023 0.000 2.099 260 E HA -0.110 4.248 4.350 0.012 0.000 0.191 260 E C 1.721 178.322 176.600 0.002 0.000 0.962 260 E CA 0.332 56.719 56.400 -0.021 0.000 0.826 260 E CB 0.203 29.860 29.700 -0.072 0.000 0.788 260 E HN 0.115 nan 8.360 nan 0.000 0.461 261 K N 0.680 121.049 120.400 -0.053 0.000 1.969 261 K HA -0.140 4.187 4.320 0.012 0.000 0.216 261 K C 1.588 178.318 176.600 0.217 0.000 1.048 261 K CA 1.683 57.967 56.287 -0.006 0.000 0.948 261 K CB -0.689 31.686 32.500 -0.208 0.000 0.726 261 K HN 0.127 nan 8.250 nan 0.000 0.442 262 F N 0.462 120.420 119.950 0.013 0.000 2.771 262 F HA 0.215 4.750 4.527 0.012 0.000 0.299 262 F C 1.510 177.331 175.800 0.034 0.000 1.177 262 F CA 0.616 58.630 58.000 0.023 0.000 1.450 262 F CB -0.930 38.080 39.000 0.017 0.000 1.114 262 F HN 0.452 nan 8.300 nan 0.000 0.587 263 G N 0.512 109.437 108.800 0.208 0.000 2.168 263 G HA2 -0.260 3.707 3.960 0.012 0.000 0.257 263 G HA3 -0.260 3.707 3.960 0.012 0.000 0.257 263 G C 0.018 174.992 174.900 0.124 0.000 0.997 263 G CA 0.374 45.554 45.100 0.133 0.000 0.708 263 G HN 0.209 nan 8.290 nan 0.000 0.520 264 V N 0.861 120.882 119.914 0.177 0.000 2.417 264 V HA 0.615 4.742 4.120 0.012 0.000 0.291 264 V C 0.409 176.593 176.094 0.150 0.000 1.024 264 V CA -0.218 62.182 62.300 0.168 0.000 0.861 264 V CB 1.908 33.878 31.823 0.244 0.000 0.985 264 V HN 0.259 nan 8.190 nan 0.000 0.436 265 T N 8.067 122.635 114.554 0.025 0.000 2.743 265 T HA 0.420 4.777 4.350 0.012 0.000 0.292 265 T C -2.207 172.368 174.700 -0.208 0.000 0.972 265 T CA -0.854 61.206 62.100 -0.066 0.000 0.967 265 T CB 1.644 70.483 68.868 -0.050 0.000 0.926 265 T HN 0.526 nan 8.240 nan 0.000 0.459 266 P HA 0.416 nan 4.420 nan 0.000 0.323 266 P C -0.106 177.027 177.300 -0.278 0.000 1.309 266 P CA -0.344 62.451 63.100 -0.509 0.000 0.739 266 P CB 1.258 32.388 31.700 -0.951 0.000 1.454 267 D N -1.753 118.501 120.400 -0.244 0.000 2.423 267 D HA 0.227 4.874 4.640 0.012 0.000 0.208 267 D C -0.011 176.194 176.300 -0.158 0.000 1.068 267 D CA 0.618 54.513 54.000 -0.175 0.000 0.860 267 D CB 0.521 41.228 40.800 -0.155 0.000 0.992 267 D HN 0.027 nan 8.370 nan 0.000 0.504 268 L N 0.684 121.815 121.223 -0.153 0.000 2.513 268 L HA 0.308 4.655 4.340 0.012 0.000 0.261 268 L C -0.615 176.215 176.870 -0.065 0.000 0.945 268 L CA -0.503 54.284 54.840 -0.089 0.000 0.848 268 L CB 2.085 44.104 42.059 -0.068 0.000 1.334 268 L HN -0.099 nan 8.230 nan 0.000 0.407 269 T N -1.156 113.392 114.554 -0.010 0.000 2.903 269 T HA 0.876 5.233 4.350 0.012 0.000 0.299 269 T C -0.398 174.349 174.700 0.077 0.000 1.093 269 T CA -0.346 61.778 62.100 0.040 0.000 1.002 269 T CB 1.946 70.836 68.868 0.036 0.000 1.127 269 T HN 0.680 nan 8.240 nan 0.000 0.488 270 T N 1.255 115.868 114.554 0.097 0.000 2.888 270 T HA 0.787 5.144 4.350 0.012 0.000 0.284 270 T C -0.400 174.367 174.700 0.111 0.000 1.017 270 T CA -0.895 61.273 62.100 0.113 0.000 1.022 270 T CB 0.963 69.886 68.868 0.093 0.000 1.013 270 T HN 0.704 nan 8.240 nan 0.000 0.465 271 L N 1.011 122.312 121.223 0.129 0.000 2.350 271 L HA 0.910 5.257 4.340 0.012 0.000 0.260 271 L C 0.592 177.549 176.870 0.146 0.000 1.015 271 L CA -0.921 54.012 54.840 0.155 0.000 0.821 271 L CB 2.261 44.446 42.059 0.210 0.000 1.370 271 L HN 1.071 nan 8.230 nan 0.000 0.416 272 G N -0.667 108.219 108.800 0.144 0.000 2.604 272 G HA2 0.312 4.279 3.960 0.012 0.000 0.242 272 G HA3 0.312 4.279 3.960 0.012 0.000 0.242 272 G C -0.547 174.407 174.900 0.090 0.000 1.208 272 G CA -0.115 45.051 45.100 0.109 0.000 0.912 272 G HN 0.532 nan 8.290 nan 0.000 0.502 273 K N -0.861 119.579 120.400 0.066 0.000 5.240 273 K HA -0.349 3.978 4.320 0.012 0.000 0.296 273 K C 2.085 178.696 176.600 0.018 0.000 0.663 273 K CA 2.453 58.764 56.287 0.041 0.000 1.051 273 K CB -1.182 31.334 32.500 0.026 0.000 0.767 273 K HN 0.335 nan 8.250 nan 0.000 0.850 274 I N 0.928 121.514 120.570 0.027 0.000 2.399 274 I HA -0.244 3.933 4.170 0.012 0.000 0.254 274 I C 2.494 178.561 176.117 -0.083 0.000 1.146 274 I CA 1.205 62.501 61.300 -0.006 0.000 1.412 274 I CB -0.184 37.852 38.000 0.061 0.000 1.076 274 I HN 0.334 nan 8.210 nan 0.000 0.432 275 I N 0.476 121.003 120.570 -0.072 0.000 2.493 275 I HA -0.185 3.992 4.170 0.012 0.000 0.254 275 I C 2.282 178.334 176.117 -0.107 0.000 1.160 275 I CA 1.367 62.580 61.300 -0.145 0.000 1.445 275 I CB -0.240 37.739 38.000 -0.035 0.000 1.086 275 I HN 0.215 nan 8.210 nan 0.000 0.433 276 G N -0.085 108.680 108.800 -0.058 0.000 2.448 276 G HA2 -0.037 3.930 3.960 0.012 0.000 0.218 276 G HA3 -0.037 3.930 3.960 0.012 0.000 0.218 276 G C 1.344 176.203 174.900 -0.067 0.000 1.135 276 G CA 0.611 45.676 45.100 -0.058 0.000 0.784 276 G HN 0.621 nan 8.290 nan 0.000 0.543 277 G N -1.269 107.493 108.800 -0.064 0.000 2.148 277 G HA2 0.215 4.182 3.960 0.012 0.000 0.254 277 G HA3 0.215 4.182 3.960 0.012 0.000 0.254 277 G C 1.152 176.039 174.900 -0.021 0.000 0.981 277 G CA 1.058 46.123 45.100 -0.058 0.000 0.670 277 G HN 1.921 nan 8.290 nan 0.000 0.528 278 G N -2.521 106.277 108.800 -0.004 0.000 2.229 278 G HA2 0.093 4.060 3.960 0.012 0.000 0.189 278 G HA3 0.093 4.060 3.960 0.012 0.000 0.189 278 G C 0.053 174.968 174.900 0.025 0.000 1.000 278 G CA 0.340 45.456 45.100 0.027 0.000 0.663 278 G HN 1.163 nan 8.290 nan 0.000 0.493 279 L N 1.052 122.275 121.223 0.001 0.000 2.313 279 L HA 0.696 5.043 4.340 0.012 0.000 0.268 279 L C -2.161 174.708 176.870 -0.001 0.000 1.010 279 L CA -2.333 52.505 54.840 -0.003 0.000 0.814 279 L CB 1.183 43.225 42.059 -0.028 0.000 1.304 279 L HN -0.178 nan 8.230 nan 0.000 0.441 280 P HA 0.217 nan 4.420 nan 0.000 0.264 280 P C -1.336 175.967 177.300 0.004 0.000 1.236 280 P CA 0.171 63.280 63.100 0.016 0.000 0.811 280 P CB 0.348 32.060 31.700 0.021 0.000 0.840 281 V N 3.158 123.082 119.914 0.016 0.000 2.969 281 V HA 0.823 4.951 4.120 0.012 0.000 0.304 281 V C 0.248 176.385 176.094 0.071 0.000 1.192 281 V CA -0.576 61.737 62.300 0.022 0.000 0.962 281 V CB 2.468 34.274 31.823 -0.029 0.000 1.045 281 V HN 0.630 nan 8.190 nan 0.000 0.428 282 G N 1.477 110.349 108.800 0.119 0.000 2.672 282 G HA2 1.002 4.969 3.960 0.012 0.000 0.292 282 G HA3 1.002 4.969 3.960 0.012 0.000 0.292 282 G C -1.290 173.735 174.900 0.208 0.000 1.375 282 G CA -0.168 45.020 45.100 0.146 0.000 0.890 282 G HN 1.395 nan 8.290 nan 0.000 0.476 283 A N -0.536 122.394 122.820 0.183 0.000 2.612 283 A HA 0.876 5.203 4.320 0.012 0.000 0.293 283 A C -1.625 176.026 177.584 0.111 0.000 1.075 283 A CA -0.708 51.388 52.037 0.099 0.000 0.680 283 A CB 1.422 20.470 19.000 0.079 0.000 1.279 283 A HN 2.120 nan 8.150 nan 0.000 0.411 284 Y N -1.001 119.266 120.300 -0.054 0.000 2.544 284 Y HA 0.879 5.436 4.550 0.011 0.000 0.342 284 Y C -0.071 175.769 175.900 -0.099 0.000 1.062 284 Y CA -0.531 57.537 58.100 -0.053 0.000 1.023 284 Y CB 1.204 39.642 38.460 -0.037 0.000 1.308 284 Y HN 1.682 nan 8.280 nan 0.000 0.457 285 G N -0.203 108.583 108.800 -0.022 0.000 2.495 285 G HA2 0.660 4.628 3.960 0.012 0.000 0.294 285 G HA3 0.660 4.628 3.960 0.012 0.000 0.294 285 G C -0.857 174.011 174.900 -0.052 0.000 1.397 285 G CA -0.189 44.842 45.100 -0.116 0.000 0.790 285 G HN 1.706 nan 8.290 nan 0.000 0.486 286 G N -0.831 107.920 108.800 -0.083 0.000 2.552 286 G HA2 0.430 4.397 3.960 0.012 0.000 0.137 286 G HA3 0.430 4.397 3.960 0.012 0.000 0.137 286 G C -1.322 173.519 174.900 -0.098 0.000 1.135 286 G CA -0.688 44.359 45.100 -0.088 0.000 1.047 286 G HN 0.652 nan 8.290 nan 0.000 0.501 287 K N 1.263 121.593 120.400 -0.117 0.000 2.401 287 K HA 0.209 4.536 4.320 0.012 0.000 0.278 287 K C 1.381 177.918 176.600 -0.103 0.000 1.018 287 K CA -0.363 55.857 56.287 -0.112 0.000 0.981 287 K CB 1.660 34.078 32.500 -0.136 0.000 0.933 287 K HN 0.685 nan 8.250 nan 0.000 0.477 288 R N 2.753 123.209 120.500 -0.073 0.000 2.112 288 R HA -0.206 4.141 4.340 0.012 0.000 0.242 288 R C 1.409 177.679 176.300 -0.050 0.000 1.137 288 R CA 2.080 58.146 56.100 -0.056 0.000 0.944 288 R CB 0.091 30.369 30.300 -0.036 0.000 0.857 288 R HN 0.681 nan 8.270 nan 0.000 0.435 289 E N 0.355 120.529 120.200 -0.043 0.000 2.331 289 E HA -0.204 4.153 4.350 0.012 0.000 0.199 289 E C 1.960 178.533 176.600 -0.044 0.000 1.008 289 E CA 1.263 57.658 56.400 -0.008 0.000 0.843 289 E CB -0.281 29.442 29.700 0.039 0.000 0.761 289 E HN 0.582 nan 8.360 nan 0.000 0.507 290 I N 0.028 120.481 120.570 -0.195 0.000 2.731 290 I HA -0.080 4.097 4.170 0.012 0.000 0.260 290 I C 2.349 178.402 176.117 -0.108 0.000 1.138 290 I CA 0.317 61.413 61.300 -0.340 0.000 1.461 290 I CB -0.235 37.440 38.000 -0.541 0.000 1.128 290 I HN -0.035 nan 8.210 nan 0.000 0.438 291 M N 0.477 120.033 119.600 -0.073 0.000 2.296 291 M HA -0.128 4.359 4.480 0.012 0.000 0.265 291 M C 2.128 178.431 176.300 0.004 0.000 1.064 291 M CA 1.332 56.619 55.300 -0.022 0.000 1.109 291 M CB -0.993 31.574 32.600 -0.056 0.000 1.396 291 M HN 0.253 nan 8.290 nan 0.000 0.430 292 Q N 0.075 119.879 119.800 0.007 0.000 2.368 292 Q HA -0.081 4.266 4.340 0.012 0.000 0.210 292 Q C 1.825 177.854 176.000 0.048 0.000 0.982 292 Q CA 1.048 56.866 55.803 0.025 0.000 0.884 292 Q CB -0.474 28.283 28.738 0.032 0.000 0.933 292 Q HN 0.395 nan 8.270 nan 0.000 0.460 293 L N -0.587 120.677 121.223 0.068 0.000 2.610 293 L HA -0.001 4.346 4.340 0.012 0.000 0.232 293 L C 0.442 177.355 176.870 0.072 0.000 1.149 293 L CA 0.418 55.307 54.840 0.082 0.000 0.872 293 L CB 0.076 42.206 42.059 0.119 0.000 0.992 293 L HN -0.165 nan 8.230 nan 0.000 0.447 294 V N 0.219 120.171 119.914 0.064 0.000 2.546 294 V HA 0.520 4.647 4.120 0.012 0.000 0.284 294 V C 0.775 176.896 176.094 0.045 0.000 1.050 294 V CA -0.985 61.354 62.300 0.066 0.000 0.981 294 V CB 1.104 32.979 31.823 0.087 0.000 0.990 294 V HN 0.222 nan 8.190 nan 0.000 0.474 295 A N 7.298 130.145 122.820 0.045 0.000 2.425 295 A HA 0.467 4.794 4.320 0.012 0.000 0.242 295 A C -1.237 176.350 177.584 0.004 0.000 1.077 295 A CA -0.900 51.166 52.037 0.048 0.000 0.781 295 A CB -0.047 19.014 19.000 0.102 0.000 1.020 295 A HN 0.763 nan 8.150 nan 0.000 0.494 296 P HA 0.253 nan 4.420 nan 0.000 0.244 296 P C 0.372 177.697 177.300 0.042 0.000 1.632 296 P CA 0.698 63.829 63.100 0.052 0.000 0.944 296 P CB 0.456 32.187 31.700 0.052 0.000 1.569 297 A N -0.594 122.246 122.820 0.034 0.000 2.035 297 A HA 0.548 4.875 4.320 0.012 0.000 0.208 297 A C 1.259 178.866 177.584 0.038 0.000 1.206 297 A CA 0.873 52.927 52.037 0.029 0.000 0.773 297 A CB -0.265 18.745 19.000 0.017 0.000 0.878 297 A HN 0.368 nan 8.150 nan 0.000 0.469 298 G N -1.576 107.252 108.800 0.047 0.000 3.015 298 G HA2 0.505 4.473 3.960 0.012 0.000 0.281 298 G HA3 0.505 4.473 3.960 0.012 0.000 0.281 298 G C -2.077 172.863 174.900 0.067 0.000 1.386 298 G CA -0.450 44.682 45.100 0.054 0.000 0.959 298 G HN -0.096 nan 8.290 nan 0.000 0.522 299 P HA -0.032 nan 4.420 nan 0.000 0.221 299 P C 0.958 178.314 177.300 0.094 0.000 1.150 299 P CA 0.609 63.751 63.100 0.071 0.000 0.800 299 P CB 0.332 32.062 31.700 0.050 0.000 0.787 300 M N 0.497 120.151 119.600 0.089 0.000 2.292 300 M HA 0.078 4.566 4.480 0.012 0.000 0.342 300 M C -0.628 175.749 176.300 0.130 0.000 1.538 300 M CA -0.477 54.881 55.300 0.096 0.000 1.163 300 M CB -0.220 32.420 32.600 0.067 0.000 1.823 300 M HN -0.153 nan 8.290 nan 0.000 0.462 301 Y N 4.922 125.236 120.300 0.024 0.000 2.309 301 Y HA 0.252 4.806 4.550 0.007 0.000 0.327 301 Y C -0.307 175.613 175.900 0.033 0.000 1.172 301 Y CA 0.438 58.556 58.100 0.029 0.000 1.280 301 Y CB 0.643 39.116 38.460 0.022 0.000 1.234 301 Y HN 0.575 nan 8.280 nan 0.000 0.512 302 Q N 4.888 124.393 119.800 -0.490 0.000 2.418 302 Q HA 0.514 4.862 4.340 0.012 0.000 0.240 302 Q C -2.082 173.637 176.000 -0.469 0.000 0.859 302 Q CA -0.422 55.201 55.803 -0.300 0.000 0.916 302 Q CB 1.296 29.992 28.738 -0.069 0.000 1.448 302 Q HN 0.903 nan 8.270 nan 0.000 0.439 303 A N 1.376 123.968 122.820 -0.381 0.000 2.288 303 A HA 1.030 5.357 4.320 0.012 0.000 0.328 303 A C -0.128 177.425 177.584 -0.053 0.000 1.123 303 A CA -0.077 51.821 52.037 -0.233 0.000 0.861 303 A CB 1.668 20.622 19.000 -0.076 0.000 1.272 303 A HN 0.776 nan 8.150 nan 0.000 0.490 304 G N -0.526 108.265 108.800 -0.014 0.000 2.029 304 G HA2 0.416 4.383 3.960 0.012 0.000 0.293 304 G HA3 0.416 4.383 3.960 0.012 0.000 0.293 304 G C 0.176 175.094 174.900 0.029 0.000 1.362 304 G CA 0.432 45.545 45.100 0.021 0.000 1.226 304 G HN 0.599 nan 8.290 nan 0.000 0.599 305 T N 2.013 116.590 114.554 0.038 0.000 2.624 305 T HA -0.176 4.181 4.350 0.012 0.000 0.268 305 T C 2.239 176.956 174.700 0.028 0.000 1.041 305 T CA 1.643 63.766 62.100 0.039 0.000 1.159 305 T CB -0.085 68.807 68.868 0.040 0.000 0.863 305 T HN 0.270 nan 8.240 nan 0.000 0.434 306 L N 0.808 122.043 121.223 0.020 0.000 2.607 306 L HA 0.220 4.567 4.340 0.012 0.000 0.228 306 L C 0.735 177.600 176.870 -0.008 0.000 1.123 306 L CA -0.021 54.819 54.840 0.001 0.000 0.890 306 L CB 0.066 42.124 42.059 -0.002 0.000 1.103 306 L HN -0.013 nan 8.230 nan 0.000 0.468 307 S N 0.880 116.590 115.700 0.016 0.000 2.509 307 S HA 0.346 4.823 4.470 0.012 0.000 0.287 307 S C 1.257 175.867 174.600 0.016 0.000 1.248 307 S CA 0.496 58.715 58.200 0.033 0.000 1.089 307 S CB 0.297 63.536 63.200 0.065 0.000 0.900 307 S HN 0.562 nan 8.310 nan 0.000 0.496 308 G N 3.135 111.912 108.800 -0.039 0.000 2.141 308 G HA2 -0.271 3.696 3.960 0.012 0.000 0.231 308 G HA3 -0.271 3.696 3.960 0.012 0.000 0.231 308 G C -0.141 174.671 174.900 -0.148 0.000 0.984 308 G CA -0.144 44.897 45.100 -0.098 0.000 0.660 308 G HN 0.947 nan 8.290 nan 0.000 0.525 309 N N 0.385 118.990 118.700 -0.158 0.000 2.454 309 N HA 0.424 5.171 4.740 0.012 0.000 0.254 309 N C -0.813 174.530 175.510 -0.279 0.000 1.228 309 N CA -0.549 52.362 53.050 -0.231 0.000 0.900 309 N CB 0.848 39.226 38.487 -0.182 0.000 1.089 309 N HN 0.088 nan 8.380 nan 0.000 0.449 310 P HA -0.188 nan 4.420 nan 0.000 0.216 310 P C 1.159 178.327 177.300 -0.221 0.000 1.150 310 P CA 1.230 64.128 63.100 -0.337 0.000 0.843 310 P CB 0.152 31.535 31.700 -0.530 0.000 0.787 311 L N -1.222 119.880 121.223 -0.203 0.000 2.027 311 L HA -0.132 4.215 4.340 0.012 0.000 0.206 311 L C 2.498 179.291 176.870 -0.128 0.000 1.074 311 L CA 1.771 56.530 54.840 -0.135 0.000 0.745 311 L CB -1.365 40.630 42.059 -0.106 0.000 0.898 311 L HN -0.026 nan 8.230 nan 0.000 0.433 312 A N -0.173 122.561 122.820 -0.144 0.000 1.877 312 A HA -0.226 4.101 4.320 0.012 0.000 0.216 312 A C 2.297 179.766 177.584 -0.192 0.000 1.186 312 A CA 1.546 53.496 52.037 -0.145 0.000 0.620 312 A CB -0.395 18.519 19.000 -0.144 0.000 0.822 312 A HN 0.266 nan 8.150 nan 0.000 0.443 313 M N -0.255 119.201 119.600 -0.239 0.000 2.080 313 M HA -0.128 4.359 4.480 0.012 0.000 0.260 313 M C 2.226 178.415 176.300 -0.185 0.000 1.068 313 M CA 2.186 57.321 55.300 -0.274 0.000 1.109 313 M CB -2.151 30.289 32.600 -0.268 0.000 1.342 313 M HN 0.455 nan 8.290 nan 0.000 0.405 314 T N 1.293 115.762 114.554 -0.141 0.000 2.643 314 T HA -0.096 4.261 4.350 0.012 0.000 0.264 314 T C 1.923 176.566 174.700 -0.095 0.000 1.045 314 T CA 1.955 63.995 62.100 -0.100 0.000 1.155 314 T CB -0.500 68.321 68.868 -0.078 0.000 0.863 314 T HN 0.492 nan 8.240 nan 0.000 0.420 315 A N 1.457 124.220 122.820 -0.094 0.000 1.884 315 A HA -0.049 4.278 4.320 0.012 0.000 0.219 315 A C 2.622 180.144 177.584 -0.104 0.000 1.197 315 A CA 2.271 54.258 52.037 -0.084 0.000 0.637 315 A CB -1.525 17.433 19.000 -0.070 0.000 0.827 315 A HN 0.542 nan 8.150 nan 0.000 0.450 316 G N -0.251 108.471 108.800 -0.130 0.000 2.421 316 G HA2 -0.188 3.779 3.960 0.012 0.000 0.216 316 G HA3 -0.188 3.779 3.960 0.012 0.000 0.216 316 G C 1.544 176.358 174.900 -0.144 0.000 1.171 316 G CA 1.079 46.087 45.100 -0.154 0.000 0.775 316 G HN 0.496 nan 8.290 nan 0.000 0.543 317 I N 0.288 120.785 120.570 -0.122 0.000 2.118 317 I HA -0.218 3.959 4.170 0.012 0.000 0.241 317 I C 2.767 178.840 176.117 -0.073 0.000 1.070 317 I CA 1.658 62.908 61.300 -0.084 0.000 1.327 317 I CB -0.227 37.733 38.000 -0.066 0.000 1.034 317 I HN 0.097 nan 8.210 nan 0.000 0.405 318 K N 0.838 121.189 120.400 -0.082 0.000 2.032 318 K HA -0.149 4.178 4.320 0.012 0.000 0.209 318 K C 2.054 178.585 176.600 -0.115 0.000 1.048 318 K CA 1.978 58.212 56.287 -0.088 0.000 0.927 318 K CB -0.597 31.848 32.500 -0.092 0.000 0.712 318 K HN 0.234 nan 8.250 nan 0.000 0.441 319 T N 1.118 115.596 114.554 -0.127 0.000 2.635 319 T HA -0.173 4.184 4.350 0.012 0.000 0.267 319 T C 1.609 176.250 174.700 -0.098 0.000 1.040 319 T CA 1.610 63.629 62.100 -0.136 0.000 1.156 319 T CB -0.323 68.465 68.868 -0.134 0.000 0.863 319 T HN 0.030 nan 8.240 nan 0.000 0.430 320 L N 1.029 122.195 121.223 -0.096 0.000 2.131 320 L HA -0.050 4.298 4.340 0.012 0.000 0.210 320 L C 2.480 179.391 176.870 0.069 0.000 1.092 320 L CA 1.588 56.428 54.840 -0.000 0.000 0.759 320 L CB -0.686 41.348 42.059 -0.041 0.000 0.903 320 L HN 0.343 nan 8.230 nan 0.000 0.435 321 E N -0.827 119.374 120.200 0.002 0.000 2.153 321 E HA -0.199 4.158 4.350 0.012 0.000 0.194 321 E C 2.236 178.816 176.600 -0.033 0.000 0.988 321 E CA 0.877 57.272 56.400 -0.008 0.000 0.811 321 E CB -0.117 29.568 29.700 -0.024 0.000 0.746 321 E HN 0.480 nan 8.360 nan 0.000 0.466 322 L N 0.259 121.446 121.223 -0.061 0.000 2.095 322 L HA -0.115 4.232 4.340 0.012 0.000 0.204 322 L C 2.322 179.158 176.870 -0.057 0.000 1.080 322 L CA 0.675 55.466 54.840 -0.081 0.000 0.759 322 L CB -0.285 41.678 42.059 -0.160 0.000 0.914 322 L HN 0.162 nan 8.230 nan 0.000 0.439 323 L N -0.559 120.659 121.223 -0.009 0.000 2.275 323 L HA -0.132 4.216 4.340 0.012 0.000 0.215 323 L C 2.623 179.494 176.870 0.002 0.000 1.119 323 L CA 0.781 55.633 54.840 0.020 0.000 0.790 323 L CB -0.463 41.742 42.059 0.243 0.000 0.919 323 L HN 0.207 nan 8.230 nan 0.000 0.443 324 R N -0.075 120.386 120.500 -0.065 0.000 2.280 324 R HA -0.045 4.302 4.340 0.012 0.000 0.207 324 R C 0.424 176.652 176.300 -0.119 0.000 1.043 324 R CA 0.231 56.200 56.100 -0.219 0.000 1.006 324 R CB 0.232 30.423 30.300 -0.182 0.000 0.885 324 R HN 0.319 nan 8.270 nan 0.000 0.467 325 Q N 0.754 120.512 119.800 -0.069 0.000 2.394 325 Q HA 0.180 4.527 4.340 0.012 0.000 0.248 325 Q C -2.225 173.758 176.000 -0.028 0.000 0.992 325 Q CA -2.110 53.665 55.803 -0.046 0.000 0.888 325 Q CB 0.158 28.872 28.738 -0.041 0.000 1.257 325 Q HN 0.032 nan 8.270 nan 0.000 0.462 326 P HA 0.038 nan 4.420 nan 0.000 0.267 326 P C 0.603 177.916 177.300 0.022 0.000 1.200 326 P CA 0.901 64.009 63.100 0.013 0.000 0.772 326 P CB 0.395 32.102 31.700 0.012 0.000 0.855 327 G N 1.065 109.898 108.800 0.054 0.000 2.212 327 G HA2 -0.328 3.639 3.960 0.012 0.000 0.266 327 G HA3 -0.328 3.639 3.960 0.012 0.000 0.266 327 G C 1.260 176.203 174.900 0.072 0.000 0.978 327 G CA 0.880 46.022 45.100 0.071 0.000 0.632 327 G HN 0.493 nan 8.290 nan 0.000 0.537 328 T N 0.107 114.668 114.554 0.011 0.000 2.555 328 T HA -0.198 4.160 4.350 0.012 0.000 0.264 328 T C 1.871 176.501 174.700 -0.116 0.000 1.083 328 T CA 2.122 64.154 62.100 -0.113 0.000 1.179 328 T CB -0.357 68.352 68.868 -0.266 0.000 0.863 328 T HN 0.475 nan 8.240 nan 0.000 0.412 329 Y N 1.414 121.784 120.300 0.116 0.000 2.571 329 Y HA 0.029 4.586 4.550 0.012 0.000 0.294 329 Y C 2.402 178.371 175.900 0.116 0.000 1.141 329 Y CA 0.408 58.582 58.100 0.123 0.000 1.308 329 Y CB -0.338 38.191 38.460 0.114 0.000 1.002 329 Y HN 0.286 nan 8.280 nan 0.000 0.551 330 E N -0.842 119.484 120.200 0.210 0.000 2.021 330 E HA -0.186 4.171 4.350 0.012 0.000 0.189 330 E C 1.817 178.501 176.600 0.141 0.000 0.980 330 E CA 1.157 57.653 56.400 0.159 0.000 0.803 330 E CB -0.707 29.074 29.700 0.134 0.000 0.766 330 E HN 0.488 nan 8.360 nan 0.000 0.449 331 Y N 1.188 121.511 120.300 0.040 0.000 2.102 331 Y HA -0.278 4.279 4.550 0.012 0.000 0.280 331 Y C 1.848 177.766 175.900 0.030 0.000 1.178 331 Y CA 1.653 59.769 58.100 0.026 0.000 1.146 331 Y CB -0.202 38.263 38.460 0.009 0.000 0.968 331 Y HN -0.005 nan 8.280 nan 0.000 0.504 332 L N -0.353 120.972 121.223 0.170 0.000 2.083 332 L HA -0.235 4.112 4.340 0.012 0.000 0.209 332 L C 2.273 179.163 176.870 0.033 0.000 1.083 332 L CA 1.611 56.513 54.840 0.104 0.000 0.752 332 L CB -0.600 41.539 42.059 0.133 0.000 0.899 332 L HN 0.259 nan 8.230 nan 0.000 0.433 333 D N -0.348 120.087 120.400 0.058 0.000 2.084 333 D HA -0.226 4.421 4.640 0.012 0.000 0.196 333 D C 2.129 178.408 176.300 -0.036 0.000 0.985 333 D CA 1.256 55.280 54.000 0.040 0.000 0.826 333 D CB 0.015 40.861 40.800 0.077 0.000 0.978 333 D HN 0.285 nan 8.370 nan 0.000 0.456 334 Q N 0.336 120.093 119.800 -0.072 0.000 2.029 334 Q HA -0.207 4.140 4.340 0.012 0.000 0.209 334 Q C 2.556 178.441 176.000 -0.191 0.000 0.999 334 Q CA 2.707 58.433 55.803 -0.128 0.000 0.857 334 Q CB -0.420 28.227 28.738 -0.152 0.000 0.926 334 Q HN 0.546 nan 8.270 nan 0.000 0.415 335 I N -1.988 118.398 120.570 -0.307 0.000 2.394 335 I HA -0.111 4.066 4.170 0.012 0.000 0.251 335 I C 1.816 177.822 176.117 -0.185 0.000 1.136 335 I CA 1.625 62.761 61.300 -0.274 0.000 1.425 335 I CB -0.564 37.219 38.000 -0.360 0.000 1.079 335 I HN 0.025 nan 8.210 nan 0.000 0.425 336 T N 0.688 115.153 114.554 -0.147 0.000 2.951 336 T HA -0.086 4.271 4.350 0.012 0.000 0.268 336 T C 1.783 176.373 174.700 -0.183 0.000 1.073 336 T CA 1.382 63.391 62.100 -0.152 0.000 1.134 336 T CB -0.146 68.694 68.868 -0.047 0.000 0.884 336 T HN 0.416 nan 8.240 nan 0.000 0.479 337 K N 1.225 121.548 120.400 -0.128 0.000 2.025 337 K HA -0.020 4.307 4.320 0.012 0.000 0.207 337 K C 2.488 179.005 176.600 -0.139 0.000 1.049 337 K CA 0.891 57.113 56.287 -0.108 0.000 0.933 337 K CB 0.015 32.478 32.500 -0.062 0.000 0.714 337 K HN 0.165 nan 8.250 nan 0.000 0.438 338 R N 0.696 121.111 120.500 -0.142 0.000 2.083 338 R HA -0.138 4.210 4.340 0.012 0.000 0.237 338 R C 2.430 178.614 176.300 -0.193 0.000 1.137 338 R CA 1.547 57.563 56.100 -0.140 0.000 0.951 338 R CB -0.523 29.703 30.300 -0.123 0.000 0.851 338 R HN 0.285 nan 8.270 nan 0.000 0.434 339 L N 0.239 121.300 121.223 -0.270 0.000 2.017 339 L HA -0.211 4.137 4.340 0.012 0.000 0.208 339 L C 2.375 178.964 176.870 -0.468 0.000 1.073 339 L CA 1.663 56.259 54.840 -0.407 0.000 0.745 339 L CB -0.416 41.295 42.059 -0.580 0.000 0.894 339 L HN 0.230 nan 8.230 nan 0.000 0.432 340 S N -0.375 115.058 115.700 -0.446 0.000 2.348 340 S HA -0.197 4.280 4.470 0.012 0.000 0.221 340 S C 1.530 176.017 174.600 -0.188 0.000 1.033 340 S CA 1.600 59.591 58.200 -0.348 0.000 1.010 340 S CB -0.168 62.880 63.200 -0.255 0.000 0.891 340 S HN 0.483 nan 8.310 nan 0.000 0.442 341 D N 0.729 121.043 120.400 -0.142 0.000 2.092 341 D HA -0.062 4.585 4.640 0.012 0.000 0.193 341 D C 2.093 178.339 176.300 -0.089 0.000 0.994 341 D CA 1.423 55.373 54.000 -0.083 0.000 0.828 341 D CB -1.115 39.643 40.800 -0.070 0.000 0.963 341 D HN 0.520 nan 8.370 nan 0.000 0.450 342 G N 0.685 109.408 108.800 -0.128 0.000 2.440 342 G HA2 -0.211 3.756 3.960 0.012 0.000 0.218 342 G HA3 -0.211 3.756 3.960 0.012 0.000 0.218 342 G C 1.816 176.632 174.900 -0.140 0.000 1.154 342 G CA 0.352 45.379 45.100 -0.122 0.000 0.767 342 G HN 0.257 nan 8.290 nan 0.000 0.552 343 L N -0.218 120.870 121.223 -0.225 0.000 2.141 343 L HA 0.035 4.383 4.340 0.012 0.000 0.209 343 L C 2.860 179.662 176.870 -0.113 0.000 1.094 343 L CA 0.445 55.097 54.840 -0.313 0.000 0.763 343 L CB -0.253 41.445 42.059 -0.602 0.000 0.908 343 L HN 0.208 nan 8.230 nan 0.000 0.437 344 L N -0.875 120.352 121.223 0.007 0.000 2.072 344 L HA -0.109 4.238 4.340 0.012 0.000 0.205 344 L C 2.888 179.801 176.870 0.072 0.000 1.079 344 L CA 0.906 55.821 54.840 0.126 0.000 0.752 344 L CB -0.709 41.401 42.059 0.086 0.000 0.906 344 L HN 0.198 nan 8.230 nan 0.000 0.436 345 A N 0.737 123.566 122.820 0.016 0.000 1.892 345 A HA -0.225 4.102 4.320 0.012 0.000 0.218 345 A C 2.206 179.806 177.584 0.026 0.000 1.188 345 A CA 1.789 53.833 52.037 0.011 0.000 0.631 345 A CB -0.766 18.226 19.000 -0.013 0.000 0.822 345 A HN 0.358 nan 8.150 nan 0.000 0.447 346 I N -0.373 120.206 120.570 0.014 0.000 2.286 346 I HA -0.274 3.903 4.170 0.012 0.000 0.248 346 I C 2.954 179.126 176.117 0.090 0.000 1.115 346 I CA 0.985 62.303 61.300 0.031 0.000 1.392 346 I CB -0.449 37.549 38.000 -0.002 0.000 1.065 346 I HN 0.381 nan 8.210 nan 0.000 0.418 347 A N 0.168 123.069 122.820 0.134 0.000 1.940 347 A HA -0.266 4.061 4.320 0.012 0.000 0.219 347 A C 2.210 179.907 177.584 0.188 0.000 1.176 347 A CA 1.692 53.874 52.037 0.242 0.000 0.631 347 A CB -0.464 18.748 19.000 0.354 0.000 0.814 347 A HN 0.342 nan 8.150 nan 0.000 0.446 348 Q N -0.605 119.265 119.800 0.116 0.000 1.994 348 Q HA -0.101 4.247 4.340 0.012 0.000 0.198 348 Q C 1.980 178.009 176.000 0.048 0.000 0.976 348 Q CA 1.720 57.564 55.803 0.069 0.000 0.828 348 Q CB -0.378 28.387 28.738 0.046 0.000 0.894 348 Q HN 0.792 nan 8.270 nan 0.000 0.432 349 E N -0.664 119.563 120.200 0.045 0.000 2.333 349 E HA -0.166 4.191 4.350 0.012 0.000 0.200 349 E C 0.673 177.292 176.600 0.033 0.000 1.010 349 E CA 1.491 57.909 56.400 0.029 0.000 0.841 349 E CB 0.159 29.874 29.700 0.025 0.000 0.757 349 E HN 0.525 nan 8.360 nan 0.000 0.508 350 T N -4.175 110.417 114.554 0.064 0.000 3.023 350 T HA 0.316 4.674 4.350 0.012 0.000 0.253 350 T C 0.988 175.657 174.700 -0.051 0.000 1.038 350 T CA 0.172 62.311 62.100 0.065 0.000 0.962 350 T CB 0.984 69.957 68.868 0.175 0.000 1.018 350 T HN 0.191 nan 8.240 nan 0.000 0.521 351 G N 1.316 110.074 108.800 -0.069 0.000 2.452 351 G HA2 -0.131 3.836 3.960 0.012 0.000 0.275 351 G HA3 -0.131 3.836 3.960 0.012 0.000 0.275 351 G C -0.545 174.109 174.900 -0.411 0.000 1.131 351 G CA -0.454 44.525 45.100 -0.201 0.000 1.031 351 G HN 0.818 nan 8.290 nan 0.000 0.511 352 H N -0.750 118.329 119.070 0.015 0.000 2.865 352 H HA 0.657 5.220 4.556 0.012 0.000 0.362 352 H C 0.380 175.743 175.328 0.059 0.000 1.114 352 H CA -0.054 56.000 56.048 0.010 0.000 1.208 352 H CB 1.833 31.599 29.762 0.007 0.000 1.727 352 H HN 0.754 nan 8.280 nan 0.000 0.534 353 A N 2.444 125.359 122.820 0.160 0.000 2.454 353 A HA 0.648 4.975 4.320 0.012 0.000 0.260 353 A C -0.145 177.514 177.584 0.125 0.000 1.106 353 A CA 0.603 52.699 52.037 0.099 0.000 0.780 353 A CB -0.375 18.657 19.000 0.052 0.000 1.044 353 A HN 0.785 nan 8.150 nan 0.000 0.498 354 A N 1.272 124.110 122.820 0.030 0.000 2.602 354 A HA 0.831 5.158 4.320 0.012 0.000 0.290 354 A C -0.441 177.036 177.584 -0.179 0.000 1.114 354 A CA -0.007 51.936 52.037 -0.157 0.000 0.683 354 A CB 0.769 19.646 19.000 -0.205 0.000 1.281 354 A HN 2.656 nan 8.150 nan 0.000 0.416 355 C N -1.768 117.339 119.300 -0.322 0.000 3.253 355 C HA 1.014 5.481 4.460 0.012 0.000 0.342 355 C C 0.217 175.193 174.990 -0.024 0.000 1.306 355 C CA 0.258 59.208 59.018 -0.113 0.000 1.207 355 C CB 1.049 28.755 27.740 -0.058 0.000 1.479 355 C HN 2.866 nan 8.230 nan 0.000 0.469 356 G N -0.222 108.636 108.800 0.098 0.000 2.452 356 G HA2 0.983 4.950 3.960 0.012 0.000 0.224 356 G HA3 0.983 4.950 3.960 0.012 0.000 0.224 356 G C -0.280 174.726 174.900 0.176 0.000 1.208 356 G CA 0.552 45.768 45.100 0.194 0.000 0.946 356 G HN 2.986 nan 8.290 nan 0.000 0.481 357 G N -1.512 107.358 108.800 0.117 0.000 2.327 357 G HA2 0.724 4.691 3.960 0.012 0.000 0.291 357 G HA3 0.724 4.691 3.960 0.012 0.000 0.291 357 G C -1.664 173.169 174.900 -0.113 0.000 1.290 357 G CA 0.968 46.124 45.100 0.095 0.000 0.857 357 G HN 1.946 nan 8.290 nan 0.000 0.520 358 Q N -1.890 117.900 119.800 -0.017 0.000 2.482 358 Q HA 0.749 5.096 4.340 0.012 0.000 0.286 358 Q C -1.498 174.590 176.000 0.146 0.000 1.007 358 Q CA -1.044 54.683 55.803 -0.127 0.000 0.801 358 Q CB 2.175 30.845 28.738 -0.112 0.000 1.455 358 Q HN 1.277 nan 8.270 nan 0.000 0.398 359 V N 1.341 121.370 119.914 0.190 0.000 2.532 359 V HA 0.672 4.799 4.120 0.012 0.000 0.294 359 V C 0.290 176.486 176.094 0.170 0.000 1.036 359 V CA 0.114 62.558 62.300 0.240 0.000 0.876 359 V CB 0.579 32.602 31.823 0.333 0.000 1.012 359 V HN 1.078 nan 8.190 nan 0.000 0.432 360 S N 4.134 119.922 115.700 0.146 0.000 3.469 360 S HA -0.210 4.268 4.470 0.012 0.000 0.628 360 S C 1.333 176.021 174.600 0.147 0.000 2.687 360 S CA 1.546 59.846 58.200 0.167 0.000 3.829 360 S CB -1.186 62.147 63.200 0.221 0.000 0.258 360 S HN 2.101 nan 8.310 nan 0.000 1.222 361 G N 1.164 110.075 108.800 0.186 0.000 3.452 361 G HA2 0.449 4.416 3.960 0.012 0.000 0.258 361 G HA3 0.449 4.416 3.960 0.012 0.000 0.258 361 G C -0.148 174.863 174.900 0.186 0.000 1.305 361 G CA 0.564 45.766 45.100 0.170 0.000 1.514 361 G HN 0.660 nan 8.290 nan 0.000 0.593 362 M N 0.575 120.242 119.600 0.112 0.000 2.378 362 M HA 0.685 5.172 4.480 0.012 0.000 0.289 362 M C -1.688 174.427 176.300 -0.308 0.000 1.136 362 M CA -1.108 54.164 55.300 -0.046 0.000 0.917 362 M CB 2.133 34.810 32.600 0.129 0.000 1.669 362 M HN 0.122 nan 8.290 nan 0.000 0.461 363 F N 1.592 121.142 119.950 -0.666 0.000 2.789 363 F HA 1.028 5.562 4.527 0.012 0.000 0.319 363 F C -0.937 174.354 175.800 -0.848 0.000 1.168 363 F CA -0.530 56.897 58.000 -0.956 0.000 0.934 363 F CB 1.213 39.878 39.000 -0.559 0.000 1.375 363 F HN 0.624 nan 8.300 nan 0.000 0.480 364 G N -0.070 108.490 108.800 -0.400 0.000 2.677 364 G HA2 0.617 4.584 3.960 0.012 0.000 0.291 364 G HA3 0.617 4.584 3.960 0.012 0.000 0.291 364 G C -2.722 172.133 174.900 -0.075 0.000 1.435 364 G CA -0.845 44.070 45.100 -0.308 0.000 0.826 364 G HN 1.217 nan 8.290 nan 0.000 0.491 365 F N 0.826 120.458 119.950 -0.529 0.000 2.749 365 F HA 0.683 5.217 4.527 0.012 0.000 0.339 365 F C -2.027 173.412 175.800 -0.602 0.000 1.211 365 F CA -1.279 56.480 58.000 -0.402 0.000 1.099 365 F CB 1.030 39.864 39.000 -0.276 0.000 1.359 365 F HN 0.379 nan 8.300 nan 0.000 0.549 366 F N 5.087 124.560 119.950 -0.795 0.000 2.507 366 F HA 0.525 5.059 4.527 0.012 0.000 0.327 366 F C -0.534 174.769 175.800 -0.827 0.000 1.068 366 F CA -0.958 56.645 58.000 -0.662 0.000 0.965 366 F CB 1.026 39.799 39.000 -0.378 0.000 1.192 366 F HN 0.231 nan 8.300 nan 0.000 0.476 367 F N 1.561 121.394 119.950 -0.194 0.000 2.573 367 F HA 0.432 4.966 4.527 0.012 0.000 0.349 367 F C 0.426 176.163 175.800 -0.105 0.000 1.213 367 F CA -0.330 57.561 58.000 -0.181 0.000 1.300 367 F CB 0.007 38.967 39.000 -0.067 0.000 1.661 367 F HN 0.394 nan 8.300 nan 0.000 0.616 368 T N -0.492 114.087 114.554 0.042 0.000 2.786 368 T HA 0.126 4.483 4.350 0.012 0.000 0.316 368 T C 0.769 175.442 174.700 -0.045 0.000 1.503 368 T CA -0.483 61.613 62.100 -0.007 0.000 1.019 368 T CB 1.412 70.240 68.868 -0.067 0.000 1.415 368 T HN 0.454 nan 8.240 nan 0.000 0.496 369 E N 1.029 121.204 120.200 -0.041 0.000 2.106 369 E HA 0.198 4.556 4.350 0.012 0.000 0.192 369 E C 1.101 177.658 176.600 -0.072 0.000 0.984 369 E CA 1.347 57.721 56.400 -0.043 0.000 0.806 369 E CB -0.546 29.136 29.700 -0.030 0.000 0.750 369 E HN 1.126 nan 8.360 nan 0.000 0.458 370 G N 1.209 109.945 108.800 -0.107 0.000 2.645 370 G HA2 -0.261 3.706 3.960 0.012 0.000 0.239 370 G HA3 -0.261 3.706 3.960 0.012 0.000 0.239 370 G C -2.150 172.690 174.900 -0.100 0.000 1.331 370 G CA -0.126 44.886 45.100 -0.148 0.000 0.890 370 G HN 0.351 nan 8.290 nan 0.000 0.572 371 P HA 0.570 nan 4.420 nan 0.000 0.276 371 P C -0.467 176.635 177.300 -0.330 0.000 1.261 371 P CA -0.432 62.532 63.100 -0.226 0.000 0.800 371 P CB 1.140 32.688 31.700 -0.253 0.000 1.066 372 V N 1.409 121.055 119.914 -0.446 0.000 2.370 372 V HA 0.178 4.305 4.120 0.012 0.000 0.283 372 V C 0.622 176.441 176.094 -0.459 0.000 1.023 372 V CA -0.032 61.995 62.300 -0.455 0.000 0.857 372 V CB 0.425 31.833 31.823 -0.693 0.000 0.985 372 V HN 0.636 nan 8.190 nan 0.000 0.443 373 H N 2.724 121.714 119.070 -0.133 0.000 3.046 373 H HA 0.299 4.862 4.556 0.012 0.000 0.262 373 H C 0.744 176.045 175.328 -0.045 0.000 1.044 373 H CA 0.100 56.093 56.048 -0.090 0.000 1.209 373 H CB 0.653 30.360 29.762 -0.092 0.000 1.507 373 H HN 0.773 nan 8.280 nan 0.000 0.507 374 N N -1.686 117.041 118.700 0.045 0.000 3.364 374 N HA -0.090 4.657 4.740 0.012 0.000 0.294 374 N C -0.048 175.516 175.510 0.090 0.000 1.562 374 N CA -0.588 52.514 53.050 0.087 0.000 0.862 374 N CB 1.071 39.629 38.487 0.119 0.000 1.691 374 N HN -0.108 nan 8.380 nan 0.000 0.572 375 Y N 0.852 121.156 120.300 0.007 0.000 2.163 375 Y HA 0.005 4.562 4.550 0.012 0.000 0.288 375 Y C 2.120 178.026 175.900 0.009 0.000 1.136 375 Y CA 1.928 60.033 58.100 0.009 0.000 1.147 375 Y CB -0.432 38.035 38.460 0.011 0.000 0.987 375 Y HN 0.508 nan 8.280 nan 0.000 0.509 376 E N 0.374 120.484 120.200 -0.150 0.000 2.160 376 E HA -0.201 4.156 4.350 0.012 0.000 0.195 376 E C 1.771 178.273 176.600 -0.164 0.000 0.991 376 E CA 1.483 57.745 56.400 -0.230 0.000 0.810 376 E CB -0.303 29.329 29.700 -0.114 0.000 0.742 376 E HN 0.585 nan 8.360 nan 0.000 0.466 377 D N 0.393 120.726 120.400 -0.111 0.000 2.097 377 D HA -0.070 4.577 4.640 0.012 0.000 0.197 377 D C 1.888 178.075 176.300 -0.188 0.000 0.984 377 D CA 1.459 55.377 54.000 -0.136 0.000 0.826 377 D CB -0.341 40.374 40.800 -0.141 0.000 0.973 377 D HN 0.148 nan 8.370 nan 0.000 0.460 378 A N 1.439 124.158 122.820 -0.169 0.000 1.892 378 A HA -0.226 4.102 4.320 0.012 0.000 0.218 378 A C 1.894 179.503 177.584 0.042 0.000 1.188 378 A CA 1.476 53.446 52.037 -0.112 0.000 0.631 378 A CB -0.530 18.592 19.000 0.203 0.000 0.822 378 A HN 0.159 nan 8.150 nan 0.000 0.447 379 K N -0.224 120.171 120.400 -0.007 0.000 2.589 379 K HA -0.102 4.226 4.320 0.012 0.000 0.195 379 K C 0.837 177.438 176.600 0.002 0.000 1.040 379 K CA 1.082 57.376 56.287 0.012 0.000 0.950 379 K CB -0.129 32.231 32.500 -0.232 0.000 0.781 379 K HN 0.465 nan 8.250 nan 0.000 0.486 380 K N 0.564 120.939 120.400 -0.041 0.000 2.410 380 K HA 0.108 4.435 4.320 0.012 0.000 0.200 380 K C -0.038 176.548 176.600 -0.023 0.000 1.023 380 K CA -0.164 56.100 56.287 -0.039 0.000 1.149 380 K CB 0.744 33.206 32.500 -0.064 0.000 0.859 380 K HN -0.084 nan 8.250 nan 0.000 0.514 381 S N 1.574 117.267 115.700 -0.012 0.000 2.580 381 S HA 0.009 4.486 4.470 0.012 0.000 0.274 381 S C -0.116 174.517 174.600 0.055 0.000 1.329 381 S CA -0.520 57.690 58.200 0.016 0.000 1.036 381 S CB 0.830 64.023 63.200 -0.012 0.000 0.919 381 S HN 0.156 nan 8.310 nan 0.000 0.515 382 D N 2.004 122.467 120.400 0.104 0.000 2.416 382 D HA 0.107 4.754 4.640 0.012 0.000 0.240 382 D C 0.668 177.060 176.300 0.154 0.000 1.250 382 D CA -0.223 53.837 54.000 0.101 0.000 0.967 382 D CB 0.063 40.902 40.800 0.066 0.000 1.059 382 D HN 0.252 nan 8.370 nan 0.000 0.512 383 L N 2.804 124.099 121.223 0.119 0.000 2.275 383 L HA -0.116 4.231 4.340 0.012 0.000 0.215 383 L C 2.318 179.301 176.870 0.188 0.000 1.119 383 L CA 1.080 56.008 54.840 0.147 0.000 0.790 383 L CB -0.264 41.863 42.059 0.113 0.000 0.919 383 L HN 0.410 nan 8.230 nan 0.000 0.443 384 Q N -0.357 119.522 119.800 0.132 0.000 2.123 384 Q HA -0.200 4.147 4.340 0.012 0.000 0.199 384 Q C 2.261 178.323 176.000 0.103 0.000 0.966 384 Q CA 1.317 57.184 55.803 0.106 0.000 0.845 384 Q CB 0.015 28.793 28.738 0.066 0.000 0.907 384 Q HN 0.494 nan 8.270 nan 0.000 0.439 385 K N -0.501 119.948 120.400 0.081 0.000 2.007 385 K HA -0.123 4.204 4.320 0.012 0.000 0.206 385 K C 2.039 178.738 176.600 0.164 0.000 1.047 385 K CA 0.926 57.200 56.287 -0.022 0.000 0.937 385 K CB -0.351 31.973 32.500 -0.293 0.000 0.718 385 K HN 0.091 nan 8.250 nan 0.000 0.438 386 F N 1.495 121.618 119.950 0.289 0.000 2.154 386 F HA -0.270 4.264 4.527 0.012 0.000 0.301 386 F C 2.440 178.442 175.800 0.336 0.000 1.087 386 F CA 1.881 60.167 58.000 0.477 0.000 1.274 386 F CB -0.563 38.613 39.000 0.293 0.000 1.009 386 F HN 0.086 nan 8.300 nan 0.000 0.485 387 S N 0.199 116.060 115.700 0.268 0.000 2.353 387 S HA -0.219 4.258 4.470 0.012 0.000 0.222 387 S C 2.177 176.811 174.600 0.058 0.000 1.035 387 S CA 1.651 59.928 58.200 0.130 0.000 1.025 387 S CB -0.286 63.002 63.200 0.145 0.000 0.902 387 S HN 0.505 nan 8.310 nan 0.000 0.440 388 R N -0.793 119.752 120.500 0.075 0.000 2.148 388 R HA 0.035 4.382 4.340 0.012 0.000 0.223 388 R C 2.032 178.358 176.300 0.042 0.000 1.088 388 R CA 1.271 57.397 56.100 0.044 0.000 0.985 388 R CB -0.379 29.942 30.300 0.034 0.000 0.880 388 R HN 0.568 nan 8.270 nan 0.000 0.451 389 F N 0.743 120.641 119.950 -0.087 0.000 2.259 389 F HA -0.125 4.409 4.527 0.012 0.000 0.298 389 F C 2.307 177.990 175.800 -0.194 0.000 1.088 389 F CA 1.269 59.211 58.000 -0.096 0.000 1.358 389 F CB -0.223 38.831 39.000 0.089 0.000 1.040 389 F HN 0.042 nan 8.300 nan 0.000 0.505 390 H N 0.298 119.044 119.070 -0.541 0.000 2.299 390 H HA -0.126 4.437 4.556 0.012 0.000 0.302 390 H C 2.364 177.437 175.328 -0.425 0.000 1.078 390 H CA 1.779 57.428 56.048 -0.665 0.000 1.323 390 H CB -0.098 29.297 29.762 -0.611 0.000 1.381 390 H HN 0.159 nan 8.280 nan 0.000 0.498 391 R N 0.557 120.981 120.500 -0.126 0.000 2.091 391 R HA -0.085 4.263 4.340 0.012 0.000 0.238 391 R C 2.636 178.794 176.300 -0.237 0.000 1.136 391 R CA 1.671 57.711 56.100 -0.100 0.000 0.959 391 R CB -1.126 29.167 30.300 -0.011 0.000 0.856 391 R HN 0.437 nan 8.270 nan 0.000 0.437 392 G N -0.181 108.465 108.800 -0.257 0.000 2.421 392 G HA2 -0.237 3.730 3.960 0.012 0.000 0.216 392 G HA3 -0.237 3.730 3.960 0.012 0.000 0.216 392 G C 1.284 175.968 174.900 -0.361 0.000 1.171 392 G CA 0.899 45.840 45.100 -0.265 0.000 0.775 392 G HN 0.206 nan 8.290 nan 0.000 0.543 393 M N -0.163 119.106 119.600 -0.552 0.000 2.279 393 M HA 0.058 4.545 4.480 0.012 0.000 0.264 393 M C 2.391 178.474 176.300 -0.361 0.000 1.062 393 M CA 0.615 55.594 55.300 -0.535 0.000 1.099 393 M CB -0.877 31.226 32.600 -0.828 0.000 1.394 393 M HN 0.197 nan 8.290 nan 0.000 0.426 394 L N 0.653 121.645 121.223 -0.386 0.000 1.973 394 L HA -0.127 4.220 4.340 0.012 0.000 0.208 394 L C 1.943 178.617 176.870 -0.327 0.000 1.073 394 L CA 1.878 56.586 54.840 -0.221 0.000 0.746 394 L CB -0.873 41.081 42.059 -0.175 0.000 0.891 394 L HN 0.297 nan 8.230 nan 0.000 0.433 395 E N -1.209 118.590 120.200 -0.668 0.000 2.501 395 E HA -0.249 4.108 4.350 0.012 0.000 0.203 395 E C 1.544 177.875 176.600 -0.448 0.000 1.072 395 E CA 0.446 56.228 56.400 -1.031 0.000 0.885 395 E CB -0.005 29.243 29.700 -0.754 0.000 0.813 395 E HN 0.414 nan 8.360 nan 0.000 0.556 396 Q N -0.801 118.839 119.800 -0.266 0.000 2.247 396 Q HA 0.166 4.513 4.340 0.012 0.000 0.211 396 Q C 0.510 176.457 176.000 -0.088 0.000 0.861 396 Q CA 0.509 56.224 55.803 -0.148 0.000 0.949 396 Q CB 1.341 29.996 28.738 -0.138 0.000 1.115 396 Q HN 0.248 nan 8.270 nan 0.000 0.507 397 G N 0.773 109.542 108.800 -0.051 0.000 2.207 397 G HA2 -0.138 3.829 3.960 0.012 0.000 0.216 397 G HA3 -0.138 3.829 3.960 0.012 0.000 0.216 397 G C -0.418 174.555 174.900 0.122 0.000 1.053 397 G CA 0.025 45.123 45.100 -0.004 0.000 0.764 397 G HN 0.182 nan 8.290 nan 0.000 0.495 398 I N -0.006 120.663 120.570 0.166 0.000 2.478 398 I HA 0.378 4.556 4.170 0.012 0.000 0.287 398 I C -0.678 175.537 176.117 0.164 0.000 1.042 398 I CA -1.550 59.854 61.300 0.173 0.000 1.067 398 I CB 1.656 39.696 38.000 0.068 0.000 1.233 398 I HN 0.114 nan 8.210 nan 0.000 0.431 399 Y N 7.019 127.359 120.300 0.066 0.000 2.353 399 Y HA 0.639 5.196 4.550 0.012 0.000 0.340 399 Y C -0.882 175.034 175.900 0.027 0.000 0.972 399 Y CA -0.408 57.662 58.100 -0.051 0.000 1.157 399 Y CB 1.072 39.478 38.460 -0.090 0.000 1.157 399 Y HN 0.428 nan 8.280 nan 0.000 0.495 400 L N 4.753 125.644 121.223 -0.555 0.000 2.323 400 L HA 0.744 5.091 4.340 0.012 0.000 0.265 400 L C -0.041 176.613 176.870 -0.361 0.000 1.012 400 L CA -1.690 52.964 54.840 -0.311 0.000 0.820 400 L CB 1.674 43.645 42.059 -0.146 0.000 1.334 400 L HN 0.683 nan 8.230 nan 0.000 0.427 401 A N 2.469 125.142 122.820 -0.246 0.000 2.561 401 A HA 0.188 4.515 4.320 0.012 0.000 0.251 401 A C -1.844 175.697 177.584 -0.072 0.000 1.062 401 A CA -0.668 51.239 52.037 -0.217 0.000 0.761 401 A CB -0.641 18.306 19.000 -0.088 0.000 0.986 401 A HN 0.502 nan 8.150 nan 0.000 0.510 402 P HA 0.056 nan 4.420 nan 0.000 0.262 402 P C -0.236 176.946 177.300 -0.197 0.000 1.647 402 P CA 0.653 63.409 63.100 -0.573 0.000 0.865 402 P CB -0.239 30.904 31.700 -0.930 0.000 1.834 403 S N 0.067 115.760 115.700 -0.011 0.000 2.537 403 S HA 0.241 4.718 4.470 0.012 0.000 0.271 403 S C 0.513 174.773 174.600 -0.567 0.000 1.148 403 S CA -0.429 57.702 58.200 -0.116 0.000 0.868 403 S CB 1.805 65.022 63.200 0.027 0.000 1.115 403 S HN -0.055 nan 8.310 nan 0.000 0.461 404 Q N 1.972 121.163 119.800 -1.015 0.000 2.432 404 Q HA 0.311 4.658 4.340 0.012 0.000 0.205 404 Q C -0.135 175.275 176.000 -0.982 0.000 0.945 404 Q CA 1.455 56.394 55.803 -1.439 0.000 0.924 404 Q CB -0.187 27.687 28.738 -1.440 0.000 1.016 404 Q HN 0.705 nan 8.270 nan 0.000 0.503 405 F N 0.790 120.600 119.950 -0.233 0.000 2.730 405 F HA 0.384 4.918 4.527 0.012 0.000 0.295 405 F C -0.026 175.719 175.800 -0.091 0.000 1.143 405 F CA -0.285 57.657 58.000 -0.097 0.000 1.367 405 F CB 0.357 39.331 39.000 -0.042 0.000 0.970 405 F HN -0.143 nan 8.300 nan 0.000 0.514 406 E N 0.486 120.664 120.200 -0.038 0.000 2.317 406 E HA 0.646 5.003 4.350 0.012 0.000 0.270 406 E C -0.597 175.887 176.600 -0.192 0.000 0.885 406 E CA -0.814 55.589 56.400 0.005 0.000 0.760 406 E CB 2.359 32.183 29.700 0.206 0.000 1.227 406 E HN 0.015 nan 8.360 nan 0.000 0.434 407 A N 1.220 123.887 122.820 -0.255 0.000 2.340 407 A HA 0.641 4.968 4.320 0.012 0.000 0.268 407 A C 0.504 177.430 177.584 -1.097 0.000 1.100 407 A CA 0.159 51.840 52.037 -0.595 0.000 0.803 407 A CB 0.521 19.242 19.000 -0.464 0.000 1.043 407 A HN 0.503 nan 8.150 nan 0.000 0.488 408 G N -0.089 107.843 108.800 -1.447 0.000 2.425 408 G HA2 0.578 4.546 3.960 0.012 0.000 0.302 408 G HA3 0.578 4.546 3.960 0.012 0.000 0.302 408 G C -0.810 173.198 174.900 -1.488 0.000 1.159 408 G CA -0.382 43.781 45.100 -1.562 0.000 0.865 408 G HN 0.443 nan 8.290 nan 0.000 0.515 409 F N -0.703 119.067 119.950 -0.301 0.000 2.556 409 F HA 0.676 5.211 4.527 0.012 0.000 0.327 409 F C 0.609 176.447 175.800 0.063 0.000 1.059 409 F CA -0.732 57.217 58.000 -0.085 0.000 0.953 409 F CB 2.781 41.752 39.000 -0.047 0.000 1.227 409 F HN 0.333 nan 8.300 nan 0.000 0.478 410 T N 0.631 115.314 114.554 0.215 0.000 2.900 410 T HA 0.623 4.981 4.350 0.012 0.000 0.295 410 T C -0.833 173.881 174.700 0.024 0.000 1.044 410 T CA -0.684 61.400 62.100 -0.027 0.000 0.995 410 T CB 1.628 70.517 68.868 0.035 0.000 1.072 410 T HN 0.773 nan 8.240 nan 0.000 0.473 411 S N 1.820 117.536 115.700 0.027 0.000 2.709 411 S HA 0.576 5.053 4.470 0.012 0.000 0.302 411 S C 0.824 175.553 174.600 0.216 0.000 1.127 411 S CA -0.909 57.386 58.200 0.159 0.000 0.905 411 S CB 0.774 64.076 63.200 0.169 0.000 1.151 411 S HN 0.537 nan 8.310 nan 0.000 0.510 412 L N 0.588 121.886 121.223 0.124 0.000 2.551 412 L HA 0.165 4.513 4.340 0.012 0.000 0.228 412 L C 2.442 179.314 176.870 0.003 0.000 1.153 412 L CA 1.019 55.886 54.840 0.046 0.000 0.851 412 L CB -0.601 41.436 42.059 -0.037 0.000 0.959 412 L HN 0.906 nan 8.230 nan 0.000 0.451 413 A N -2.053 120.799 122.820 0.055 0.000 2.147 413 A HA 0.037 4.365 4.320 0.012 0.000 0.211 413 A C 0.455 178.018 177.584 -0.034 0.000 1.160 413 A CA -0.033 51.986 52.037 -0.032 0.000 0.781 413 A CB -0.391 18.551 19.000 -0.098 0.000 0.842 413 A HN 0.290 nan 8.150 nan 0.000 0.475 414 H N 0.884 119.952 119.070 -0.002 0.000 2.732 414 H HA 0.377 4.940 4.556 0.012 0.000 0.351 414 H C 0.843 176.256 175.328 0.142 0.000 1.090 414 H CA 1.404 57.458 56.048 0.011 0.000 1.431 414 H CB 0.797 30.590 29.762 0.051 0.000 1.447 414 H HN 0.344 nan 8.280 nan 0.000 0.582 415 T N -0.821 113.853 114.554 0.200 0.000 2.942 415 T HA 0.224 4.581 4.350 0.012 0.000 0.289 415 T C 1.107 175.906 174.700 0.165 0.000 1.044 415 T CA -1.009 61.218 62.100 0.212 0.000 1.023 415 T CB 1.713 70.662 68.868 0.134 0.000 1.123 415 T HN 0.596 nan 8.240 nan 0.000 0.512 416 E N 0.335 120.617 120.200 0.136 0.000 2.160 416 E HA -0.173 4.184 4.350 0.012 0.000 0.195 416 E C 1.810 178.447 176.600 0.062 0.000 0.991 416 E CA 1.890 58.328 56.400 0.064 0.000 0.810 416 E CB -0.091 29.637 29.700 0.047 0.000 0.742 416 E HN 0.865 nan 8.360 nan 0.000 0.466 417 E N 0.230 120.475 120.200 0.076 0.000 2.072 417 E HA -0.171 4.187 4.350 0.012 0.000 0.191 417 E C 1.547 178.196 176.600 0.081 0.000 0.985 417 E CA 1.177 57.617 56.400 0.066 0.000 0.801 417 E CB -0.082 29.657 29.700 0.064 0.000 0.750 417 E HN 0.223 nan 8.360 nan 0.000 0.452 418 D N 1.038 121.505 120.400 0.110 0.000 2.144 418 D HA -0.136 4.511 4.640 0.012 0.000 0.199 418 D C 1.948 178.350 176.300 0.170 0.000 0.984 418 D CA 0.805 54.887 54.000 0.137 0.000 0.834 418 D CB -0.067 40.798 40.800 0.108 0.000 0.955 418 D HN 0.143 nan 8.370 nan 0.000 0.465 419 I N 1.616 122.273 120.570 0.144 0.000 2.142 419 I HA -0.203 3.974 4.170 0.012 0.000 0.240 419 I C 1.878 178.016 176.117 0.034 0.000 1.078 419 I CA 1.224 62.580 61.300 0.093 0.000 1.343 419 I CB -1.090 36.920 38.000 0.015 0.000 1.046 419 I HN -0.043 nan 8.210 nan 0.000 0.405 420 D N 1.202 121.616 120.400 0.023 0.000 2.123 420 D HA -0.154 4.493 4.640 0.012 0.000 0.196 420 D C 2.232 178.538 176.300 0.009 0.000 0.992 420 D CA 1.727 55.729 54.000 0.003 0.000 0.833 420 D CB -0.107 40.697 40.800 0.006 0.000 0.954 420 D HN 0.330 nan 8.370 nan 0.000 0.455 421 A N 0.376 123.216 122.820 0.033 0.000 1.972 421 A HA -0.163 4.164 4.320 0.012 0.000 0.219 421 A C 2.352 179.954 177.584 0.029 0.000 1.169 421 A CA 2.025 54.080 52.037 0.030 0.000 0.635 421 A CB -0.730 18.297 19.000 0.045 0.000 0.810 421 A HN 0.233 nan 8.150 nan 0.000 0.446 422 T N 0.469 115.055 114.554 0.053 0.000 2.770 422 T HA -0.043 4.315 4.350 0.012 0.000 0.263 422 T C 1.833 176.505 174.700 -0.047 0.000 1.039 422 T CA 1.337 63.457 62.100 0.033 0.000 1.142 422 T CB -0.391 68.517 68.868 0.067 0.000 0.868 422 T HN 0.380 nan 8.240 nan 0.000 0.435 423 L N 1.103 122.288 121.223 -0.064 0.000 1.989 423 L HA -0.159 4.188 4.340 0.012 0.000 0.211 423 L C 3.148 179.988 176.870 -0.050 0.000 1.071 423 L CA 1.452 56.243 54.840 -0.082 0.000 0.749 423 L CB -0.901 41.111 42.059 -0.079 0.000 0.890 423 L HN 0.250 nan 8.230 nan 0.000 0.431 424 A N 0.117 122.918 122.820 -0.032 0.000 1.927 424 A HA -0.280 4.047 4.320 0.012 0.000 0.220 424 A C 2.484 180.054 177.584 -0.024 0.000 1.185 424 A CA 2.286 54.309 52.037 -0.022 0.000 0.639 424 A CB -0.819 18.171 19.000 -0.016 0.000 0.820 424 A HN 0.467 nan 8.150 nan 0.000 0.451 425 A N -0.743 122.058 122.820 -0.031 0.000 1.968 425 A HA 0.303 4.630 4.320 0.012 0.000 0.217 425 A C 2.444 180.004 177.584 -0.040 0.000 1.169 425 A CA 1.701 53.711 52.037 -0.045 0.000 0.638 425 A CB -0.814 18.151 19.000 -0.059 0.000 0.812 425 A HN 1.046 nan 8.150 nan 0.000 0.446 426 A N -0.058 122.744 122.820 -0.030 0.000 1.930 426 A HA -0.121 4.206 4.320 0.012 0.000 0.217 426 A C 2.211 179.823 177.584 0.048 0.000 1.175 426 A CA 1.604 53.658 52.037 0.029 0.000 0.627 426 A CB -0.471 18.510 19.000 -0.032 0.000 0.815 426 A HN 0.549 nan 8.150 nan 0.000 0.443 427 R N -0.702 119.804 120.500 0.010 0.000 2.082 427 R HA -0.134 4.213 4.340 0.012 0.000 0.234 427 R C 2.244 178.562 176.300 0.030 0.000 1.136 427 R CA 2.252 58.364 56.100 0.020 0.000 0.935 427 R CB -0.792 29.510 30.300 0.003 0.000 0.842 427 R HN 0.457 nan 8.270 nan 0.000 0.430 428 T N 0.598 115.159 114.554 0.011 0.000 2.635 428 T HA -0.165 4.192 4.350 0.012 0.000 0.267 428 T C 1.856 176.566 174.700 0.017 0.000 1.040 428 T CA 1.841 63.944 62.100 0.005 0.000 1.156 428 T CB -0.297 68.561 68.868 -0.018 0.000 0.863 428 T HN 0.087 nan 8.240 nan 0.000 0.430 429 V N 1.488 121.414 119.914 0.020 0.000 2.295 429 V HA -0.183 3.944 4.120 0.012 0.000 0.246 429 V C 2.508 178.664 176.094 0.104 0.000 1.049 429 V CA 1.756 64.081 62.300 0.042 0.000 1.024 429 V CB -0.652 31.181 31.823 0.016 0.000 0.648 429 V HN 0.493 nan 8.190 nan 0.000 0.447 430 M N -0.201 119.483 119.600 0.139 0.000 2.296 430 M HA -0.126 4.361 4.480 0.012 0.000 0.265 430 M C 2.346 178.734 176.300 0.147 0.000 1.064 430 M CA 1.327 56.698 55.300 0.118 0.000 1.109 430 M CB -0.534 32.139 32.600 0.122 0.000 1.396 430 M HN 0.316 nan 8.290 nan 0.000 0.430 431 S N 0.658 116.419 115.700 0.103 0.000 2.440 431 S HA -0.089 4.388 4.470 0.012 0.000 0.238 431 S C 1.708 176.353 174.600 0.075 0.000 1.010 431 S CA 1.212 59.461 58.200 0.082 0.000 0.972 431 S CB -0.219 63.009 63.200 0.046 0.000 0.774 431 S HN 0.568 nan 8.310 nan 0.000 0.501 432 A N 0.369 123.231 122.820 0.071 0.000 2.383 432 A HA 0.600 4.927 4.320 0.012 0.000 0.225 432 A C 0.656 178.284 177.584 0.074 0.000 1.946 432 A CA -0.095 51.974 52.037 0.053 0.000 0.739 432 A CB -0.662 18.356 19.000 0.030 0.000 1.405 432 A HN 0.309 nan 8.150 nan 0.000 0.548 433 L N 0.000 121.254 121.223 0.051 0.000 2.949 433 L HA 0.000 4.347 4.340 0.012 0.000 0.249 433 L CA 0.000 54.856 54.840 0.026 0.000 0.813 433 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502