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 1pp9_1_N DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 A N 1.317 124.150 122.820 0.020 0.000 2.374 2 A HA 0.856 5.176 4.320 0.000 0.000 0.317 2 A C 0.410 178.017 177.584 0.038 0.000 1.094 2 A CA -0.168 51.883 52.037 0.023 0.000 0.765 2 A CB 1.247 20.256 19.000 0.016 0.000 1.268 2 A HN 1.414 nan 8.150 nan 0.000 0.438 3 T N -1.117 113.463 114.554 0.043 0.000 2.788 3 T HA 0.290 4.640 4.350 0.000 0.000 0.280 3 T C 0.935 175.700 174.700 0.109 0.000 0.984 3 T CA 0.388 62.534 62.100 0.077 0.000 0.972 3 T CB 0.226 69.138 68.868 0.073 0.000 1.039 3 T HN 0.790 nan 8.240 nan 0.000 0.530 4 Y N 0.930 121.238 120.300 0.013 0.000 2.200 4 Y HA 0.072 4.622 4.550 0.000 0.000 0.290 4 Y C 2.592 178.503 175.900 0.018 0.000 1.137 4 Y CA 1.588 59.698 58.100 0.016 0.000 1.163 4 Y CB -1.070 37.401 38.460 0.019 0.000 0.988 4 Y HN 0.746 nan 8.280 nan 0.000 0.518 5 A N 0.714 123.494 122.820 -0.068 0.000 1.883 5 A HA -0.265 4.055 4.320 0.000 0.000 0.217 5 A C 2.130 179.627 177.584 -0.146 0.000 1.186 5 A CA 2.081 54.011 52.037 -0.178 0.000 0.624 5 A CB -0.863 18.123 19.000 -0.022 0.000 0.822 5 A HN 0.696 nan 8.150 nan 0.000 0.444 6 Q N -0.677 119.084 119.800 -0.065 0.000 2.061 6 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 6 Q C 2.450 178.410 176.000 -0.068 0.000 0.984 6 Q CA 1.471 57.243 55.803 -0.050 0.000 0.846 6 Q CB -0.457 28.271 28.738 -0.017 0.000 0.902 6 Q HN 0.683 nan 8.270 nan 0.000 0.421 7 A N 1.070 123.848 122.820 -0.069 0.000 1.948 7 A HA -0.191 4.129 4.320 0.000 0.000 0.220 7 A C 2.092 179.616 177.584 -0.100 0.000 1.177 7 A CA 1.254 53.254 52.037 -0.062 0.000 0.636 7 A CB -0.753 18.232 19.000 -0.026 0.000 0.815 7 A HN 0.304 nan 8.150 nan 0.000 0.449 8 L N -0.740 120.369 121.223 -0.190 0.000 2.083 8 L HA -0.217 4.123 4.340 0.000 0.000 0.209 8 L C 2.715 179.520 176.870 -0.107 0.000 1.083 8 L CA 1.149 55.879 54.840 -0.183 0.000 0.752 8 L CB -0.502 41.380 42.059 -0.295 0.000 0.899 8 L HN 0.411 nan 8.230 nan 0.000 0.433 9 Q N -0.414 119.328 119.800 -0.097 0.000 2.291 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 9 Q C 2.352 178.322 176.000 -0.050 0.000 0.970 9 Q CA 1.571 57.333 55.803 -0.067 0.000 0.876 9 Q CB -0.312 28.392 28.738 -0.058 0.000 0.935 9 Q HN 0.617 nan 8.270 nan 0.000 0.455 10 S N -0.866 114.806 115.700 -0.047 0.000 2.527 10 S HA 0.062 4.532 4.470 0.000 0.000 0.222 10 S C 0.992 175.575 174.600 -0.029 0.000 0.985 10 S CA -0.332 57.848 58.200 -0.033 0.000 0.921 10 S CB -0.065 63.120 63.200 -0.026 0.000 0.772 10 S HN -0.001 nan 8.310 nan 0.000 0.529 11 V N 4.406 124.301 119.914 -0.032 0.000 2.529 11 V HA 0.197 4.317 4.120 0.000 0.000 0.292 11 V C -1.998 174.081 176.094 -0.025 0.000 1.028 11 V CA -1.450 60.836 62.300 -0.024 0.000 1.074 11 V CB -0.052 31.759 31.823 -0.019 0.000 0.958 11 V HN 0.348 nan 8.190 nan 0.000 0.481 12 P HA 0.050 nan 4.420 nan 0.000 0.264 12 P C -0.147 177.133 177.300 -0.033 0.000 1.183 12 P CA 0.075 63.160 63.100 -0.025 0.000 0.763 12 P CB 0.408 32.096 31.700 -0.019 0.000 0.807 13 E N 1.643 121.818 120.200 -0.043 0.000 2.354 13 E HA 0.119 4.469 4.350 0.000 0.000 0.269 13 E C -0.495 176.064 176.600 -0.068 0.000 1.036 13 E CA -0.339 56.028 56.400 -0.055 0.000 0.876 13 E CB 0.440 30.103 29.700 -0.061 0.000 1.009 13 E HN 0.335 nan 8.360 nan 0.000 0.416 14 T N 4.689 119.198 114.554 -0.074 0.000 2.832 14 T HA 0.110 4.460 4.350 0.000 0.000 0.296 14 T C -0.502 174.111 174.700 -0.145 0.000 0.968 14 T CA -0.601 61.444 62.100 -0.091 0.000 1.107 14 T CB 0.867 69.690 68.868 -0.075 0.000 0.916 14 T HN 0.345 nan 8.240 nan 0.000 0.517 15 Q N 2.491 122.155 119.800 -0.226 0.000 2.257 15 Q HA 0.544 4.884 4.340 0.000 0.000 0.255 15 Q C -0.664 175.050 176.000 -0.476 0.000 0.920 15 Q CA -0.472 55.060 55.803 -0.451 0.000 0.927 15 Q CB 1.897 30.177 28.738 -0.763 0.000 1.229 15 Q HN 0.411 nan 8.270 nan 0.000 0.433 16 V N 1.277 121.003 119.914 -0.313 0.000 2.656 16 V HA 0.699 4.819 4.120 0.000 0.000 0.307 16 V C -0.253 175.857 176.094 0.027 0.000 1.051 16 V CA -0.530 61.720 62.300 -0.083 0.000 0.893 16 V CB 2.137 33.929 31.823 -0.052 0.000 0.999 16 V HN 0.772 nan 8.190 nan 0.000 0.426 17 S N 2.671 118.469 115.700 0.163 0.000 2.685 17 S HA 0.808 5.278 4.470 0.000 0.000 0.282 17 S C -1.321 173.323 174.600 0.073 0.000 1.159 17 S CA -0.937 57.352 58.200 0.147 0.000 0.833 17 S CB 2.319 65.664 63.200 0.242 0.000 1.151 17 S HN 0.901 nan 8.310 nan 0.000 0.485 18 Q N 0.590 120.417 119.800 0.044 0.000 2.295 18 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 18 Q C -1.495 174.516 176.000 0.018 0.000 1.010 18 Q CA -0.812 55.005 55.803 0.022 0.000 0.856 18 Q CB 0.690 29.437 28.738 0.016 0.000 1.349 18 Q HN 0.530 nan 8.270 nan 0.000 0.412 19 L N 2.097 123.329 121.223 0.014 0.000 2.479 19 L HA 0.034 4.374 4.340 0.000 0.000 0.270 19 L C 0.872 177.755 176.870 0.021 0.000 1.236 19 L CA -0.289 54.563 54.840 0.020 0.000 0.823 19 L CB 0.238 42.316 42.059 0.031 0.000 1.098 19 L HN 0.837 nan 8.230 nan 0.000 0.500 20 D N 0.904 121.317 120.400 0.022 0.000 2.149 20 D HA -0.164 4.476 4.640 0.000 0.000 0.198 20 D C 1.536 177.850 176.300 0.022 0.000 0.990 20 D CA 1.610 55.622 54.000 0.019 0.000 0.839 20 D CB -0.217 40.594 40.800 0.017 0.000 0.948 20 D HN 0.644 nan 8.370 nan 0.000 0.460 21 N N 0.044 118.762 118.700 0.029 0.000 2.571 21 N HA -0.027 4.713 4.740 0.000 0.000 0.189 21 N C 1.368 176.895 175.510 0.028 0.000 1.154 21 N CA 1.202 54.271 53.050 0.032 0.000 0.907 21 N CB -0.188 38.326 38.487 0.046 0.000 0.977 21 N HN 0.216 nan 8.380 nan 0.000 0.449 22 G N -0.900 107.914 108.800 0.023 0.000 2.175 22 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 22 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 22 G C -0.268 174.639 174.900 0.011 0.000 0.982 22 G CA 0.117 45.227 45.100 0.017 0.000 0.641 22 G HN 0.535 nan 8.290 nan 0.000 0.527 23 L N 1.473 122.701 121.223 0.009 0.000 2.455 23 L HA 0.677 5.017 4.340 0.000 0.000 0.272 23 L C 0.769 177.626 176.870 -0.023 0.000 1.174 23 L CA -0.224 54.607 54.840 -0.015 0.000 0.869 23 L CB 0.380 42.421 42.059 -0.029 0.000 1.130 23 L HN 0.257 nan 8.230 nan 0.000 0.474 24 R N 3.353 123.835 120.500 -0.030 0.000 2.404 24 R HA 0.654 4.994 4.340 0.000 0.000 0.291 24 R C -1.275 175.006 176.300 -0.031 0.000 1.025 24 R CA -0.713 55.376 56.100 -0.018 0.000 0.991 24 R CB 1.551 31.843 30.300 -0.014 0.000 1.053 24 R HN 0.537 nan 8.270 nan 0.000 0.479 25 V N 2.250 122.166 119.914 0.004 0.000 2.443 25 V HA 0.675 4.795 4.120 0.000 0.000 0.293 25 V C -0.558 175.615 176.094 0.131 0.000 1.021 25 V CA -0.694 61.613 62.300 0.013 0.000 0.848 25 V CB 1.524 33.328 31.823 -0.032 0.000 0.998 25 V HN 0.929 nan 8.190 nan 0.000 0.424 26 A N 3.936 126.812 122.820 0.093 0.000 2.475 26 A HA 1.033 5.353 4.320 0.000 0.000 0.301 26 A C -0.330 177.308 177.584 0.091 0.000 1.059 26 A CA -0.262 51.834 52.037 0.098 0.000 0.710 26 A CB 2.219 21.214 19.000 -0.008 0.000 1.288 26 A HN 1.224 nan 8.150 nan 0.000 0.408 27 S N 0.290 116.045 115.700 0.091 0.000 2.596 27 S HA 0.740 5.210 4.470 0.000 0.000 0.270 27 S C -1.245 173.360 174.600 0.009 0.000 1.155 27 S CA -0.649 57.594 58.200 0.072 0.000 0.827 27 S CB 1.857 65.156 63.200 0.165 0.000 1.130 27 S HN 0.845 nan 8.310 nan 0.000 0.467 28 E N 0.715 120.917 120.200 0.003 0.000 2.255 28 E HA 0.232 4.582 4.350 0.000 0.000 0.256 28 E C -1.229 175.373 176.600 0.003 0.000 0.887 28 E CA -0.257 56.135 56.400 -0.012 0.000 0.782 28 E CB 1.584 31.268 29.700 -0.026 0.000 1.214 28 E HN 0.677 nan 8.360 nan 0.000 0.417 29 Q N 2.752 122.556 119.800 0.007 0.000 2.286 29 Q HA 0.266 4.606 4.340 0.000 0.000 0.257 29 Q C -0.579 175.424 176.000 0.005 0.000 0.941 29 Q CA -0.018 55.793 55.803 0.014 0.000 0.912 29 Q CB 1.006 29.756 28.738 0.020 0.000 1.192 29 Q HN 0.636 nan 8.270 nan 0.000 0.410 30 S N 1.380 117.085 115.700 0.008 0.000 2.900 30 S HA 0.447 4.917 4.470 0.000 0.000 0.320 30 S C -0.043 174.561 174.600 0.008 0.000 1.130 30 S CA -0.625 57.577 58.200 0.004 0.000 0.863 30 S CB 1.541 64.742 63.200 0.001 0.000 1.295 30 S HN 0.490 nan 8.310 nan 0.000 0.596 31 S N 0.667 116.371 115.700 0.006 0.000 2.554 31 S HA 0.249 4.719 4.470 0.000 0.000 0.226 31 S C 0.019 174.625 174.600 0.009 0.000 0.980 31 S CA -0.425 57.780 58.200 0.008 0.000 0.939 31 S CB -0.145 63.059 63.200 0.006 0.000 0.832 31 S HN 0.529 nan 8.310 nan 0.000 0.486 32 Q N 2.641 122.447 119.800 0.010 0.000 2.300 32 Q HA 0.065 4.405 4.340 0.000 0.000 0.280 32 Q C -1.849 174.160 176.000 0.015 0.000 1.033 32 Q CA -0.883 54.927 55.803 0.011 0.000 0.903 32 Q CB 0.342 29.086 28.738 0.011 0.000 1.195 32 Q HN 0.189 nan 8.270 nan 0.000 0.386 33 P HA -0.031 nan 4.420 nan 0.000 0.249 33 P C 0.029 177.342 177.300 0.022 0.000 1.229 33 P CA 0.566 63.677 63.100 0.018 0.000 0.788 33 P CB 0.435 32.144 31.700 0.015 0.000 1.072 34 T N -1.755 112.813 114.554 0.024 0.000 2.907 34 T HA 0.661 5.011 4.350 0.000 0.000 0.290 34 T C -0.115 174.605 174.700 0.034 0.000 1.066 34 T CA -0.646 61.473 62.100 0.032 0.000 1.012 34 T CB 1.731 70.618 68.868 0.033 0.000 1.184 34 T HN 0.287 nan 8.240 nan 0.000 0.522 35 C N -0.859 118.469 119.300 0.046 0.000 3.320 35 C HA 0.905 5.365 4.460 0.000 0.000 0.335 35 C C -0.880 174.156 174.990 0.076 0.000 1.430 35 C CA -0.649 58.400 59.018 0.052 0.000 1.271 35 C CB 0.992 28.762 27.740 0.050 0.000 1.609 35 C HN 1.096 nan 8.230 nan 0.000 0.457 36 T N 0.911 115.517 114.554 0.087 0.000 2.921 36 T HA 0.716 5.066 4.350 0.000 0.000 0.297 36 T C -1.117 173.673 174.700 0.150 0.000 1.013 36 T CA -0.381 61.802 62.100 0.138 0.000 0.990 36 T CB 1.534 70.480 68.868 0.131 0.000 1.023 36 T HN 1.541 nan 8.240 nan 0.000 0.447 37 V N 2.027 122.059 119.914 0.197 0.000 2.841 37 V HA 1.020 5.140 4.120 0.000 0.000 0.310 37 V C -0.518 175.742 176.094 0.278 0.000 1.090 37 V CA 0.069 62.489 62.300 0.202 0.000 0.930 37 V CB 1.781 33.685 31.823 0.136 0.000 1.014 37 V HN 1.156 nan 8.190 nan 0.000 0.425 38 G N 3.408 112.410 108.800 0.336 0.000 2.495 38 G HA2 0.573 4.533 3.960 0.000 0.000 0.294 38 G HA3 0.573 4.533 3.960 0.000 0.000 0.294 38 G C -2.027 173.022 174.900 0.249 0.000 1.397 38 G CA -0.244 45.024 45.100 0.281 0.000 0.790 38 G HN 1.026 nan 8.290 nan 0.000 0.486 39 V N 0.811 120.744 119.914 0.031 0.000 2.409 39 V HA 0.526 4.646 4.120 0.000 0.000 0.291 39 V C -0.779 175.207 176.094 -0.180 0.000 1.020 39 V CA -0.611 61.712 62.300 0.039 0.000 0.848 39 V CB 1.622 33.487 31.823 0.070 0.000 0.990 39 V HN 0.626 nan 8.190 nan 0.000 0.430 40 W N 5.711 126.963 121.300 -0.081 0.000 2.429 40 W HA 0.677 5.337 4.660 0.000 0.000 0.314 40 W C -0.680 175.768 176.519 -0.119 0.000 1.062 40 W CA -0.510 56.763 57.345 -0.120 0.000 1.211 40 W CB 1.880 31.255 29.460 -0.143 0.000 1.305 40 W HN 0.423 nan 8.180 nan 0.000 0.476 41 I N 2.536 123.087 120.570 -0.033 0.000 2.569 41 I HA 0.126 4.296 4.170 0.000 0.000 0.296 41 I C 0.044 176.182 176.117 0.036 0.000 1.028 41 I CA -0.795 60.457 61.300 -0.080 0.000 1.082 41 I CB 1.928 39.741 38.000 -0.312 0.000 1.264 41 I HN 0.097 nan 8.210 nan 0.000 0.429 42 D N 5.476 125.890 120.400 0.022 0.000 2.608 42 D HA 0.457 5.097 4.640 0.000 0.000 0.224 42 D C -0.419 175.729 176.300 -0.254 0.000 1.123 42 D CA 0.382 54.431 54.000 0.082 0.000 1.030 42 D CB 0.434 41.293 40.800 0.097 0.000 1.093 42 D HN 0.599 nan 8.370 nan 0.000 0.497 43 A N 0.514 123.249 122.820 -0.141 0.000 2.455 43 A HA 0.824 5.144 4.320 0.000 0.000 0.300 43 A C 0.006 177.651 177.584 0.102 0.000 1.040 43 A CA -0.443 51.426 52.037 -0.279 0.000 0.697 43 A CB 2.022 20.976 19.000 -0.076 0.000 1.265 43 A HN 0.315 nan 8.150 nan 0.000 0.407 44 G N -0.552 108.402 108.800 0.257 0.000 2.506 44 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 44 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 44 G C 0.637 175.685 174.900 0.247 0.000 1.425 44 G CA 0.439 45.698 45.100 0.265 0.000 0.788 44 G HN 1.633 nan 8.290 nan 0.000 0.490 45 S N -0.461 115.308 115.700 0.115 0.000 2.462 45 S HA -0.190 4.280 4.470 0.000 0.000 0.243 45 S C 1.935 176.540 174.600 0.008 0.000 1.003 45 S CA 1.530 59.759 58.200 0.050 0.000 0.970 45 S CB -0.186 63.003 63.200 -0.019 0.000 0.762 45 S HN 0.666 nan 8.310 nan 0.000 0.510 46 R N -0.083 120.387 120.500 -0.051 0.000 2.237 46 R HA -0.021 4.319 4.340 0.000 0.000 0.219 46 R C 0.969 177.140 176.300 -0.215 0.000 1.080 46 R CA 1.044 57.017 56.100 -0.211 0.000 0.995 46 R CB -0.216 29.859 30.300 -0.375 0.000 0.875 46 R HN 0.600 nan 8.270 nan 0.000 0.462 47 Y N 0.240 120.519 120.300 -0.035 0.000 2.482 47 Y HA 0.184 4.734 4.550 0.000 0.000 0.270 47 Y C 0.107 176.059 175.900 0.087 0.000 1.152 47 Y CA -0.090 58.008 58.100 -0.004 0.000 1.292 47 Y CB 0.462 38.792 38.460 -0.217 0.000 1.070 47 Y HN 0.017 nan 8.280 nan 0.000 0.528 48 E N 0.261 120.583 120.200 0.204 0.000 2.319 48 E HA 0.283 4.633 4.350 0.000 0.000 0.268 48 E C 0.099 176.770 176.600 0.118 0.000 1.050 48 E CA -0.406 56.109 56.400 0.192 0.000 0.878 48 E CB 1.061 30.831 29.700 0.118 0.000 1.066 48 E HN 0.114 nan 8.360 nan 0.000 0.406 49 S N 1.019 116.791 115.700 0.119 0.000 2.713 49 S HA 0.158 4.628 4.470 0.000 0.000 0.277 49 S C 0.872 175.501 174.600 0.049 0.000 1.168 49 S CA -0.685 57.560 58.200 0.076 0.000 0.994 49 S CB 1.106 64.353 63.200 0.079 0.000 1.054 49 S HN 0.584 nan 8.310 nan 0.000 0.555 50 E N 0.195 120.415 120.200 0.033 0.000 2.204 50 E HA -0.150 4.200 4.350 0.000 0.000 0.195 50 E C 1.856 178.468 176.600 0.021 0.000 0.990 50 E CA 0.817 57.230 56.400 0.021 0.000 0.821 50 E CB -0.092 29.616 29.700 0.014 0.000 0.750 50 E HN 0.672 nan 8.360 nan 0.000 0.477 51 K N 1.449 121.866 120.400 0.028 0.000 2.001 51 K HA -0.127 4.193 4.320 0.000 0.000 0.208 51 K C 1.342 177.954 176.600 0.021 0.000 1.048 51 K CA 1.645 57.946 56.287 0.023 0.000 0.932 51 K CB 0.099 32.615 32.500 0.027 0.000 0.715 51 K HN 0.085 nan 8.250 nan 0.000 0.437 52 N N 0.208 118.929 118.700 0.035 0.000 2.273 52 N HA -0.062 4.678 4.740 0.000 0.000 0.231 52 N C -0.685 174.826 175.510 0.002 0.000 1.134 52 N CA -0.293 52.769 53.050 0.020 0.000 0.856 52 N CB -0.656 37.863 38.487 0.054 0.000 1.068 52 N HN 0.199 nan 8.380 nan 0.000 0.510 53 N N 0.500 119.208 118.700 0.013 0.000 2.411 53 N HA 0.206 4.946 4.740 0.000 0.000 0.265 53 N C 0.668 176.175 175.510 -0.005 0.000 1.266 53 N CA 1.080 54.131 53.050 0.002 0.000 0.889 53 N CB 0.061 38.550 38.487 0.003 0.000 1.069 53 N HN 0.452 nan 8.380 nan 0.000 0.476 54 G N 1.958 110.747 108.800 -0.019 0.000 2.201 54 G HA2 -0.266 3.694 3.960 0.000 0.000 0.212 54 G HA3 -0.266 3.694 3.960 0.000 0.000 0.212 54 G C 0.821 175.747 174.900 0.044 0.000 0.994 54 G CA 0.366 45.487 45.100 0.035 0.000 0.644 54 G HN 0.827 nan 8.290 nan 0.000 0.508 55 A N 0.699 123.442 122.820 -0.130 0.000 1.865 55 A HA 0.293 4.613 4.320 0.000 0.000 0.217 55 A C 2.841 180.187 177.584 -0.396 0.000 1.191 55 A CA 2.612 54.472 52.037 -0.295 0.000 0.623 55 A CB -1.194 17.486 19.000 -0.534 0.000 0.826 55 A HN 1.630 nan 8.150 nan 0.000 0.444 56 G N -2.011 106.402 108.800 -0.646 0.000 2.442 56 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 56 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 56 G C 1.562 176.504 174.900 0.070 0.000 1.141 56 G CA 1.350 46.294 45.100 -0.260 0.000 0.763 56 G HN 0.561 nan 8.290 nan 0.000 0.554 57 Y N 0.035 120.317 120.300 -0.030 0.000 2.293 57 Y HA 0.045 4.595 4.550 0.000 0.000 0.291 57 Y C 2.253 178.198 175.900 0.075 0.000 1.137 57 Y CA 0.736 58.858 58.100 0.036 0.000 1.202 57 Y CB -0.285 38.169 38.460 -0.008 0.000 0.990 57 Y HN 0.168 nan 8.280 nan 0.000 0.537 58 F N -0.747 119.161 119.950 -0.070 0.000 2.146 58 F HA -0.167 4.360 4.527 0.000 0.000 0.298 58 F C 2.316 178.052 175.800 -0.106 0.000 1.096 58 F CA 1.413 59.319 58.000 -0.156 0.000 1.275 58 F CB -0.787 38.135 39.000 -0.130 0.000 1.008 58 F HN -0.155 nan 8.300 nan 0.000 0.480 59 V N 0.123 120.143 119.914 0.177 0.000 2.332 59 V HA -0.332 3.788 4.120 0.000 0.000 0.248 59 V C 2.400 178.538 176.094 0.073 0.000 1.055 59 V CA 2.255 64.620 62.300 0.109 0.000 1.038 59 V CB -0.670 31.208 31.823 0.092 0.000 0.651 59 V HN 0.373 nan 8.190 nan 0.000 0.450 60 E N -0.774 119.461 120.200 0.058 0.000 2.171 60 E HA -0.273 4.077 4.350 0.000 0.000 0.197 60 E C 2.085 178.558 176.600 -0.211 0.000 0.997 60 E CA 1.469 57.838 56.400 -0.051 0.000 0.810 60 E CB -0.146 29.481 29.700 -0.121 0.000 0.738 60 E HN 0.739 nan 8.360 nan 0.000 0.467 61 H N -0.713 118.180 119.070 -0.294 0.000 2.524 61 H HA -0.013 4.543 4.556 0.000 0.000 0.282 61 H C 1.954 177.182 175.328 -0.167 0.000 1.016 61 H CA 0.742 56.624 56.048 -0.278 0.000 1.270 61 H CB 0.417 29.961 29.762 -0.363 0.000 1.394 61 H HN 0.252 nan 8.280 nan 0.000 0.568 62 L N -0.554 120.664 121.223 -0.008 0.000 2.357 62 L HA 0.134 4.474 4.340 0.000 0.000 0.211 62 L C 2.843 179.649 176.870 -0.107 0.000 1.075 62 L CA 0.444 55.276 54.840 -0.014 0.000 0.830 62 L CB -0.224 41.862 42.059 0.045 0.000 0.996 62 L HN 0.106 nan 8.230 nan 0.000 0.467 63 A N 1.099 123.783 122.820 -0.228 0.000 1.969 63 A HA -0.270 4.050 4.320 0.000 0.000 0.223 63 A C 1.577 179.050 177.584 -0.185 0.000 1.218 63 A CA 2.222 54.034 52.037 -0.375 0.000 0.667 63 A CB -0.761 17.809 19.000 -0.715 0.000 0.826 63 A HN 0.438 nan 8.150 nan 0.000 0.472 64 F N -1.330 118.586 119.950 -0.057 0.000 2.639 64 F HA 0.290 4.817 4.527 0.000 0.000 0.302 64 F C 1.250 177.020 175.800 -0.051 0.000 1.097 64 F CA -0.442 57.520 58.000 -0.064 0.000 1.294 64 F CB 0.293 39.257 39.000 -0.060 0.000 1.027 64 F HN 0.002 nan 8.300 nan 0.000 0.550 65 K N 0.849 121.300 120.400 0.084 0.000 2.458 65 K HA 0.428 4.748 4.320 0.000 0.000 0.194 65 K C 0.761 177.379 176.600 0.030 0.000 1.024 65 K CA 0.400 56.715 56.287 0.048 0.000 1.108 65 K CB -0.039 32.477 32.500 0.026 0.000 0.846 65 K HN 0.323 nan 8.250 nan 0.000 0.518 66 G N 0.864 109.682 108.800 0.030 0.000 2.435 66 G HA2 -0.062 3.899 3.960 0.000 0.000 0.603 66 G HA3 -0.062 3.899 3.960 0.000 0.000 0.603 66 G C -0.516 174.382 174.900 -0.003 0.000 1.496 66 G CA -0.549 44.556 45.100 0.009 0.000 0.896 66 G HN 0.065 nan 8.290 nan 0.000 0.657 67 T N -0.871 113.677 114.554 -0.011 0.000 2.910 67 T HA 0.729 5.079 4.350 0.000 0.000 0.287 67 T C 1.156 175.843 174.700 -0.022 0.000 1.050 67 T CA -0.468 61.619 62.100 -0.022 0.000 1.011 67 T CB 1.968 70.818 68.868 -0.030 0.000 1.195 67 T HN 0.379 nan 8.240 nan 0.000 0.540 68 K N 0.924 121.309 120.400 -0.025 0.000 2.057 68 K HA -0.005 4.315 4.320 0.000 0.000 0.207 68 K C 1.959 178.546 176.600 -0.021 0.000 1.049 68 K CA 1.312 57.585 56.287 -0.022 0.000 0.931 68 K CB -0.798 31.688 32.500 -0.024 0.000 0.714 68 K HN 0.553 nan 8.250 nan 0.000 0.440 69 N N 0.908 119.593 118.700 -0.025 0.000 2.331 69 N HA -0.092 4.648 4.740 0.000 0.000 0.180 69 N C 0.083 175.579 175.510 -0.022 0.000 1.019 69 N CA 0.666 53.702 53.050 -0.023 0.000 0.881 69 N CB 0.159 38.630 38.487 -0.027 0.000 0.972 69 N HN 0.164 nan 8.380 nan 0.000 0.435 70 R N 0.770 121.255 120.500 -0.024 0.000 2.585 70 R HA 0.281 4.621 4.340 0.000 0.000 0.278 70 R C -2.573 173.717 176.300 -0.017 0.000 1.663 70 R CA -1.256 54.831 56.100 -0.022 0.000 1.592 70 R CB 1.797 32.080 30.300 -0.028 0.000 1.200 70 R HN 0.100 nan 8.270 nan 0.000 0.611 71 P HA 0.031 nan 4.420 nan 0.000 0.272 71 P C 0.735 178.030 177.300 -0.007 0.000 1.230 71 P CA 0.700 63.794 63.100 -0.010 0.000 0.788 71 P CB 0.965 32.658 31.700 -0.010 0.000 0.949 72 G N 2.962 111.760 108.800 -0.003 0.000 2.594 72 G HA2 -0.345 3.615 3.960 0.000 0.000 0.297 72 G HA3 -0.345 3.615 3.960 0.000 0.000 0.297 72 G C 0.733 175.633 174.900 0.000 0.000 1.273 72 G CA 0.690 45.789 45.100 -0.000 0.000 0.974 72 G HN 0.771 nan 8.290 nan 0.000 0.552 73 N N 1.617 120.315 118.700 -0.003 0.000 2.575 73 N HA 0.360 5.100 4.740 0.000 0.000 0.192 73 N C 1.932 177.433 175.510 -0.016 0.000 1.200 73 N CA 1.980 55.026 53.050 -0.007 0.000 0.897 73 N CB -0.463 38.019 38.487 -0.009 0.000 0.990 73 N HN 1.180 nan 8.380 nan 0.000 0.449 74 A N 1.008 123.818 122.820 -0.016 0.000 1.865 74 A HA -0.115 4.205 4.320 0.000 0.000 0.217 74 A C 2.100 179.665 177.584 -0.031 0.000 1.191 74 A CA 1.372 53.395 52.037 -0.022 0.000 0.623 74 A CB -0.902 18.086 19.000 -0.020 0.000 0.826 74 A HN 0.345 nan 8.150 nan 0.000 0.444 75 L N 0.001 121.206 121.223 -0.029 0.000 2.013 75 L HA -0.217 4.123 4.340 0.000 0.000 0.212 75 L C 2.291 179.123 176.870 -0.065 0.000 1.073 75 L CA 2.827 57.641 54.840 -0.044 0.000 0.753 75 L CB -0.680 41.364 42.059 -0.026 0.000 0.890 75 L HN 0.618 nan 8.230 nan 0.000 0.432 76 E N -0.391 119.777 120.200 -0.053 0.000 2.033 76 E HA -0.314 4.036 4.350 0.000 0.000 0.199 76 E C 2.198 178.753 176.600 -0.075 0.000 1.011 76 E CA 1.984 58.343 56.400 -0.069 0.000 0.815 76 E CB -0.120 29.557 29.700 -0.039 0.000 0.755 76 E HN 0.504 nan 8.360 nan 0.000 0.451 77 K N 0.140 120.507 120.400 -0.055 0.000 2.152 77 K HA -0.212 4.108 4.320 0.000 0.000 0.206 77 K C 2.212 178.777 176.600 -0.059 0.000 1.048 77 K CA 1.458 57.714 56.287 -0.052 0.000 0.933 77 K CB -0.099 32.378 32.500 -0.038 0.000 0.721 77 K HN 0.218 nan 8.250 nan 0.000 0.447 78 E N 0.325 120.488 120.200 -0.062 0.000 2.046 78 E HA -0.130 4.220 4.350 0.000 0.000 0.190 78 E C 1.957 178.510 176.600 -0.079 0.000 0.982 78 E CA 0.729 57.092 56.400 -0.062 0.000 0.800 78 E CB 0.264 29.929 29.700 -0.058 0.000 0.756 78 E HN 0.012 nan 8.360 nan 0.000 0.449 79 V N 1.373 121.225 119.914 -0.103 0.000 2.295 79 V HA -0.271 3.849 4.120 0.000 0.000 0.246 79 V C 2.017 178.029 176.094 -0.137 0.000 1.049 79 V CA 2.069 64.291 62.300 -0.130 0.000 1.024 79 V CB -0.472 31.242 31.823 -0.181 0.000 0.648 79 V HN 0.280 nan 8.190 nan 0.000 0.447 80 E N 0.784 120.903 120.200 -0.134 0.000 2.031 80 E HA -0.202 4.148 4.350 0.000 0.000 0.193 80 E C 2.317 178.857 176.600 -0.099 0.000 0.994 80 E CA 1.764 58.083 56.400 -0.135 0.000 0.800 80 E CB -0.317 29.318 29.700 -0.108 0.000 0.752 80 E HN 0.743 nan 8.360 nan 0.000 0.447 81 S N 1.150 116.806 115.700 -0.073 0.000 2.469 81 S HA -0.168 4.302 4.470 0.000 0.000 0.238 81 S C 1.983 176.555 174.600 -0.047 0.000 0.998 81 S CA 1.300 59.468 58.200 -0.053 0.000 0.957 81 S CB -0.432 62.743 63.200 -0.042 0.000 0.764 81 S HN 0.381 nan 8.310 nan 0.000 0.514 82 M N -0.776 118.792 119.600 -0.054 0.000 2.383 82 M HA 0.535 5.015 4.480 0.000 0.000 0.247 82 M C 1.197 177.474 176.300 -0.037 0.000 1.117 82 M CA 0.435 55.713 55.300 -0.038 0.000 0.995 82 M CB -0.020 32.559 32.600 -0.035 0.000 1.480 82 M HN 0.302 nan 8.290 nan 0.000 0.485 83 G N 1.315 110.078 108.800 -0.061 0.000 2.153 83 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 83 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 83 G C 0.146 175.004 174.900 -0.070 0.000 0.994 83 G CA 0.241 45.304 45.100 -0.061 0.000 0.698 83 G HN 0.971 nan 8.290 nan 0.000 0.521 84 A N -0.108 122.649 122.820 -0.104 0.000 2.257 84 A HA 0.776 5.096 4.320 0.000 0.000 0.289 84 A C 0.119 177.560 177.584 -0.239 0.000 1.095 84 A CA -0.440 51.558 52.037 -0.066 0.000 0.836 84 A CB 0.612 19.582 19.000 -0.049 0.000 1.111 84 A HN 0.504 nan 8.150 nan 0.000 0.497 85 H N 0.069 119.103 119.070 -0.061 0.000 2.529 85 H HA 0.456 5.012 4.556 0.000 0.000 0.348 85 H C -1.605 173.621 175.328 -0.170 0.000 1.079 85 H CA -0.503 55.488 56.048 -0.093 0.000 1.198 85 H CB 1.786 31.523 29.762 -0.042 0.000 1.521 85 H HN 0.422 nan 8.280 nan 0.000 0.514 86 L N 3.948 125.046 121.223 -0.208 0.000 2.319 86 L HA 0.367 4.707 4.340 0.000 0.000 0.281 86 L C -0.644 175.951 176.870 -0.458 0.000 1.005 86 L CA -0.316 54.261 54.840 -0.437 0.000 0.828 86 L CB 0.863 42.502 42.059 -0.701 0.000 1.227 86 L HN 0.566 nan 8.230 nan 0.000 0.415 87 N N 3.345 121.727 118.700 -0.531 0.000 2.629 87 N HA 0.946 5.686 4.740 0.000 0.000 0.279 87 N C -1.698 173.655 175.510 -0.263 0.000 1.344 87 N CA -0.041 52.757 53.050 -0.421 0.000 0.789 87 N CB 2.387 40.467 38.487 -0.678 0.000 1.508 87 N HN 0.797 nan 8.380 nan 0.000 0.516 88 A N 0.221 122.999 122.820 -0.070 0.000 2.608 88 A HA 0.625 4.945 4.320 0.000 0.000 0.292 88 A C -2.180 175.396 177.584 -0.012 0.000 1.066 88 A CA -0.560 51.401 52.037 -0.126 0.000 0.676 88 A CB 0.871 19.825 19.000 -0.078 0.000 1.277 88 A HN 0.774 nan 8.150 nan 0.000 0.413 89 Y N -1.485 118.746 120.300 -0.114 0.000 2.592 89 Y HA 0.827 5.377 4.550 0.000 0.000 0.334 89 Y C -0.807 175.067 175.900 -0.043 0.000 1.136 89 Y CA -1.422 56.669 58.100 -0.015 0.000 1.042 89 Y CB 0.971 39.481 38.460 0.083 0.000 1.325 89 Y HN 0.673 nan 8.280 nan 0.000 0.457 90 S N 1.765 117.671 115.700 0.342 0.000 2.557 90 S HA 0.745 5.215 4.470 0.000 0.000 0.291 90 S C -0.394 174.363 174.600 0.262 0.000 1.116 90 S CA -0.396 57.965 58.200 0.267 0.000 0.992 90 S CB 1.700 65.042 63.200 0.237 0.000 1.028 90 S HN 1.042 nan 8.310 nan 0.000 0.484 91 T N -0.224 114.486 114.554 0.261 0.000 2.804 91 T HA 0.493 4.843 4.350 0.000 0.000 0.272 91 T C 0.797 175.574 174.700 0.128 0.000 0.986 91 T CA -1.003 61.203 62.100 0.178 0.000 0.999 91 T CB 0.861 69.867 68.868 0.230 0.000 1.307 91 T HN 0.407 nan 8.240 nan 0.000 0.586 92 R N 0.097 120.648 120.500 0.086 0.000 2.235 92 R HA 0.119 4.459 4.340 0.000 0.000 0.213 92 R C 1.624 177.933 176.300 0.016 0.000 1.059 92 R CA 1.121 57.215 56.100 -0.008 0.000 0.997 92 R CB 0.017 30.212 30.300 -0.175 0.000 0.884 92 R HN 0.705 nan 8.270 nan 0.000 0.462 93 E N -1.656 118.576 120.200 0.053 0.000 2.467 93 E HA 0.099 4.449 4.350 0.000 0.000 0.213 93 E C -0.394 176.150 176.600 -0.093 0.000 0.823 93 E CA 0.073 56.452 56.400 -0.036 0.000 1.233 93 E CB 0.792 30.378 29.700 -0.189 0.000 1.233 93 E HN 0.366 nan 8.360 nan 0.000 0.585 94 H N -0.707 118.544 119.070 0.301 0.000 2.747 94 H HA 0.485 5.041 4.556 0.000 0.000 0.371 94 H C -0.875 174.561 175.328 0.180 0.000 1.161 94 H CA -0.702 55.491 56.048 0.242 0.000 1.167 94 H CB 2.218 32.166 29.762 0.308 0.000 1.732 94 H HN -0.199 nan 8.280 nan 0.000 0.544 95 T N 1.245 115.886 114.554 0.146 0.000 2.893 95 T HA 0.733 5.083 4.350 0.000 0.000 0.293 95 T C -0.974 173.416 174.700 -0.516 0.000 1.027 95 T CA -0.759 61.257 62.100 -0.140 0.000 0.988 95 T CB 1.575 70.394 68.868 -0.082 0.000 1.043 95 T HN 0.751 nan 8.240 nan 0.000 0.461 96 A N 2.311 124.537 122.820 -0.989 0.000 2.515 96 A HA 0.831 5.151 4.320 0.000 0.000 0.298 96 A C -2.150 174.743 177.584 -1.152 0.000 1.059 96 A CA -0.751 50.481 52.037 -1.342 0.000 0.698 96 A CB 1.265 18.988 19.000 -2.129 0.000 1.289 96 A HN 0.767 nan 8.150 nan 0.000 0.404 97 Y N 0.791 120.787 120.300 -0.507 0.000 2.346 97 Y HA 0.588 5.138 4.550 0.000 0.000 0.332 97 Y C -0.515 175.298 175.900 -0.145 0.000 0.985 97 Y CA -0.496 57.503 58.100 -0.169 0.000 1.112 97 Y CB 1.793 40.263 38.460 0.015 0.000 1.170 97 Y HN 0.760 nan 8.280 nan 0.000 0.447 98 Y N 0.682 120.942 120.300 -0.067 0.000 2.588 98 Y HA 0.906 5.456 4.550 0.000 0.000 0.343 98 Y C -1.675 174.231 175.900 0.010 0.000 1.065 98 Y CA -1.879 56.196 58.100 -0.042 0.000 1.038 98 Y CB 1.535 39.967 38.460 -0.047 0.000 1.297 98 Y HN 0.402 nan 8.280 nan 0.000 0.467 99 I N 2.526 123.208 120.570 0.187 0.000 2.509 99 I HA 0.428 4.598 4.170 0.000 0.000 0.293 99 I C -0.967 175.260 176.117 0.184 0.000 1.020 99 I CA -1.135 60.215 61.300 0.083 0.000 1.088 99 I CB 2.352 40.365 38.000 0.022 0.000 1.267 99 I HN 0.587 nan 8.210 nan 0.000 0.430 100 K N 4.865 125.364 120.400 0.165 0.000 2.265 100 K HA 0.841 5.161 4.320 0.000 0.000 0.267 100 K C -0.865 175.815 176.600 0.133 0.000 0.994 100 K CA -0.382 56.008 56.287 0.171 0.000 0.860 100 K CB 2.218 34.821 32.500 0.173 0.000 1.099 100 K HN 0.735 nan 8.250 nan 0.000 0.448 101 A N 2.856 125.735 122.820 0.099 0.000 2.588 101 A HA 0.514 4.834 4.320 0.000 0.000 0.290 101 A C -1.270 176.348 177.584 0.057 0.000 1.136 101 A CA -0.887 51.193 52.037 0.071 0.000 0.681 101 A CB 0.685 19.711 19.000 0.044 0.000 1.282 101 A HN 0.597 nan 8.150 nan 0.000 0.421 102 L N 1.129 122.377 121.223 0.042 0.000 2.456 102 L HA 0.153 4.493 4.340 0.000 0.000 0.272 102 L C 1.550 178.439 176.870 0.032 0.000 1.189 102 L CA -0.286 54.574 54.840 0.034 0.000 0.846 102 L CB 0.820 42.894 42.059 0.025 0.000 1.111 102 L HN 0.869 nan 8.230 nan 0.000 0.475 103 S N 1.474 117.193 115.700 0.030 0.000 2.387 103 S HA -0.214 4.256 4.470 0.000 0.000 0.230 103 S C 1.768 176.384 174.600 0.026 0.000 1.035 103 S CA 1.846 60.063 58.200 0.030 0.000 1.014 103 S CB -0.224 62.992 63.200 0.027 0.000 0.836 103 S HN 0.764 nan 8.310 nan 0.000 0.466 104 K N 1.136 121.549 120.400 0.022 0.000 2.211 104 K HA -0.112 4.208 4.320 0.000 0.000 0.204 104 K C 0.411 177.021 176.600 0.017 0.000 1.047 104 K CA 1.679 57.977 56.287 0.018 0.000 0.935 104 K CB -0.178 32.331 32.500 0.015 0.000 0.728 104 K HN 0.153 nan 8.250 nan 0.000 0.452 105 D N 0.881 121.291 120.400 0.017 0.000 2.328 105 D HA -0.009 4.631 4.640 0.000 0.000 0.221 105 D C 1.470 177.778 176.300 0.013 0.000 1.072 105 D CA 0.014 54.021 54.000 0.011 0.000 0.850 105 D CB 0.306 41.110 40.800 0.006 0.000 0.922 105 D HN 0.150 nan 8.370 nan 0.000 0.516 106 L N 1.669 122.906 121.223 0.023 0.000 2.013 106 L HA -0.111 4.229 4.340 0.000 0.000 0.212 106 L C -0.925 175.959 176.870 0.024 0.000 1.073 106 L CA 2.199 57.057 54.840 0.030 0.000 0.753 106 L CB -1.204 40.877 42.059 0.038 0.000 0.890 106 L HN -0.049 nan 8.230 nan 0.000 0.432 107 P HA -0.197 nan 4.420 nan 0.000 0.215 107 P C 1.449 178.728 177.300 -0.035 0.000 1.157 107 P CA 1.494 64.611 63.100 0.028 0.000 0.868 107 P CB -0.033 31.696 31.700 0.049 0.000 0.788 108 K N 0.162 120.542 120.400 -0.033 0.000 2.097 108 K HA -0.060 4.260 4.320 0.000 0.000 0.206 108 K C 1.915 178.463 176.600 -0.087 0.000 1.049 108 K CA 1.681 57.928 56.287 -0.067 0.000 0.933 108 K CB -1.277 31.199 32.500 -0.041 0.000 0.717 108 K HN -0.060 nan 8.250 nan 0.000 0.442 109 A N 0.100 122.893 122.820 -0.045 0.000 1.883 109 A HA -0.125 4.195 4.320 0.000 0.000 0.217 109 A C 2.322 179.892 177.584 -0.023 0.000 1.186 109 A CA 2.001 54.023 52.037 -0.026 0.000 0.624 109 A CB -0.885 18.123 19.000 0.014 0.000 0.822 109 A HN 0.120 nan 8.150 nan 0.000 0.444 110 V N 0.046 119.949 119.914 -0.018 0.000 2.490 110 V HA -0.246 3.874 4.120 0.000 0.000 0.250 110 V C 2.482 178.478 176.094 -0.163 0.000 1.061 110 V CA 2.221 64.542 62.300 0.035 0.000 1.064 110 V CB -0.681 31.205 31.823 0.104 0.000 0.670 110 V HN 0.753 nan 8.190 nan 0.000 0.461 111 E N 0.098 120.028 120.200 -0.449 0.000 2.072 111 E HA -0.179 4.171 4.350 0.000 0.000 0.191 111 E C 2.249 178.663 176.600 -0.311 0.000 0.985 111 E CA 1.143 57.125 56.400 -0.698 0.000 0.801 111 E CB -0.061 29.286 29.700 -0.588 0.000 0.750 111 E HN 0.564 nan 8.360 nan 0.000 0.452 112 L N 0.617 121.729 121.223 -0.185 0.000 2.046 112 L HA -0.199 4.141 4.340 0.000 0.000 0.208 112 L C 2.643 179.462 176.870 -0.085 0.000 1.077 112 L CA 0.812 55.581 54.840 -0.119 0.000 0.747 112 L CB -0.424 41.577 42.059 -0.098 0.000 0.896 112 L HN 0.249 nan 8.230 nan 0.000 0.432 113 L N -0.256 120.952 121.223 -0.024 0.000 2.042 113 L HA -0.234 4.106 4.340 0.000 0.000 0.210 113 L C 2.897 179.778 176.870 0.019 0.000 1.076 113 L CA 1.310 56.200 54.840 0.083 0.000 0.749 113 L CB -0.714 41.495 42.059 0.250 0.000 0.893 113 L HN 0.264 nan 8.230 nan 0.000 0.432 114 A N -0.342 122.331 122.820 -0.244 0.000 1.902 114 A HA -0.280 4.040 4.320 0.000 0.000 0.217 114 A C 1.990 179.359 177.584 -0.359 0.000 1.181 114 A CA 2.072 53.641 52.037 -0.780 0.000 0.623 114 A CB -0.600 17.738 19.000 -1.103 0.000 0.818 114 A HN 0.428 nan 8.150 nan 0.000 0.443 115 D N -0.021 120.245 120.400 -0.223 0.000 2.097 115 D HA -0.128 4.512 4.640 0.000 0.000 0.195 115 D C 1.748 177.991 176.300 -0.095 0.000 0.989 115 D CA 1.448 55.368 54.000 -0.133 0.000 0.827 115 D CB -0.274 40.465 40.800 -0.101 0.000 0.966 115 D HN 0.456 nan 8.370 nan 0.000 0.456 116 I N -0.199 120.324 120.570 -0.078 0.000 2.127 116 I HA -0.263 3.907 4.170 0.000 0.000 0.241 116 I C 2.466 178.526 176.117 -0.094 0.000 1.075 116 I CA 0.759 62.020 61.300 -0.066 0.000 1.334 116 I CB -0.198 37.782 38.000 -0.034 0.000 1.040 116 I HN -0.048 nan 8.210 nan 0.000 0.405 117 V N -0.061 119.814 119.914 -0.066 0.000 2.759 117 V HA -0.243 3.877 4.120 0.000 0.000 0.256 117 V C 1.934 178.066 176.094 0.063 0.000 1.080 117 V CA 1.737 64.052 62.300 0.026 0.000 1.101 117 V CB -0.571 31.344 31.823 0.153 0.000 0.698 117 V HN 0.535 nan 8.190 nan 0.000 0.477 118 Q N -1.277 118.514 119.800 -0.015 0.000 2.322 118 Q HA 0.193 4.533 4.340 0.000 0.000 0.250 118 Q C 0.839 176.822 176.000 -0.028 0.000 0.853 118 Q CA 0.130 55.927 55.803 -0.010 0.000 0.951 118 Q CB 0.429 29.141 28.738 -0.043 0.000 1.114 118 Q HN 0.542 nan 8.270 nan 0.000 0.523 119 N N 0.018 118.691 118.700 -0.044 0.000 2.238 119 N HA 0.088 4.828 4.740 0.000 0.000 0.235 119 N C -0.499 174.987 175.510 -0.040 0.000 1.209 119 N CA -0.081 52.944 53.050 -0.041 0.000 0.879 119 N CB 0.817 39.278 38.487 -0.044 0.000 1.136 119 N HN 0.086 nan 8.380 nan 0.000 0.517 120 C N 1.699 120.972 119.300 -0.045 0.000 2.437 120 C HA -0.004 4.456 4.460 0.000 0.000 0.399 120 C C 2.193 177.160 174.990 -0.038 0.000 1.478 120 C CA 0.267 59.257 59.018 -0.047 0.000 1.538 120 C CB -0.716 26.984 27.740 -0.068 0.000 2.506 120 C HN 0.453 nan 8.230 nan 0.000 0.603 121 S N 4.436 120.119 115.700 -0.028 0.000 2.356 121 S HA -0.058 4.412 4.470 0.000 0.000 0.223 121 S C 1.039 175.623 174.600 -0.026 0.000 1.032 121 S CA 1.190 59.375 58.200 -0.024 0.000 1.005 121 S CB -0.353 62.838 63.200 -0.015 0.000 0.867 121 S HN 0.912 nan 8.310 nan 0.000 0.449 122 L N 0.935 122.145 121.223 -0.023 0.000 3.597 122 L HA -0.161 4.179 4.340 0.000 0.000 0.440 122 L C -0.152 176.705 176.870 -0.022 0.000 1.277 122 L CA -0.395 54.430 54.840 -0.024 0.000 0.852 122 L CB -1.630 40.401 42.059 -0.045 0.000 1.708 122 L HN 0.237 nan 8.230 nan 0.000 0.885 123 E N 1.128 121.323 120.200 -0.009 0.000 2.417 123 E HA 0.022 4.372 4.350 0.000 0.000 0.261 123 E C 1.245 177.843 176.600 -0.004 0.000 1.000 123 E CA 0.124 56.520 56.400 -0.007 0.000 0.919 123 E CB 0.608 30.307 29.700 -0.000 0.000 0.955 123 E HN 0.158 nan 8.360 nan 0.000 0.455 124 D N 2.258 122.650 120.400 -0.012 0.000 2.170 124 D HA -0.244 4.396 4.640 0.000 0.000 0.193 124 D C 1.503 177.806 176.300 0.005 0.000 1.004 124 D CA 2.114 56.106 54.000 -0.012 0.000 0.860 124 D CB -0.146 40.645 40.800 -0.016 0.000 0.931 124 D HN 0.556 nan 8.370 nan 0.000 0.448 125 S N -0.023 115.683 115.700 0.009 0.000 2.428 125 S HA -0.152 4.318 4.470 0.000 0.000 0.230 125 S C 1.924 176.542 174.600 0.030 0.000 1.014 125 S CA 0.811 59.021 58.200 0.017 0.000 0.957 125 S CB -0.000 63.207 63.200 0.011 0.000 0.784 125 S HN 0.032 nan 8.310 nan 0.000 0.499 126 Q N 1.612 121.431 119.800 0.033 0.000 2.083 126 Q HA 0.166 4.506 4.340 0.000 0.000 0.198 126 Q C 1.887 177.941 176.000 0.091 0.000 0.969 126 Q CA 1.534 57.366 55.803 0.049 0.000 0.838 126 Q CB -0.679 28.084 28.738 0.041 0.000 0.900 126 Q HN 0.688 nan 8.270 nan 0.000 0.436 127 I N 0.634 121.264 120.570 0.099 0.000 2.208 127 I HA -0.271 3.899 4.170 0.000 0.000 0.245 127 I C 1.974 178.218 176.117 0.212 0.000 1.097 127 I CA 1.280 62.690 61.300 0.184 0.000 1.363 127 I CB -0.266 37.748 38.000 0.024 0.000 1.051 127 I HN 0.223 nan 8.210 nan 0.000 0.413 128 E N 0.988 121.252 120.200 0.106 0.000 2.150 128 E HA -0.182 4.168 4.350 0.000 0.000 0.193 128 E C 2.100 178.744 176.600 0.073 0.000 0.985 128 E CA 1.045 57.498 56.400 0.088 0.000 0.814 128 E CB -0.162 29.566 29.700 0.046 0.000 0.752 128 E HN 0.524 nan 8.360 nan 0.000 0.466 129 K N 0.617 121.053 120.400 0.060 0.000 2.057 129 K HA -0.097 4.223 4.320 0.000 0.000 0.206 129 K C 1.940 178.550 176.600 0.016 0.000 1.050 129 K CA 0.825 57.132 56.287 0.035 0.000 0.935 129 K CB 0.055 32.573 32.500 0.031 0.000 0.715 129 K HN -0.042 nan 8.250 nan 0.000 0.439 130 E N 0.811 121.024 120.200 0.021 0.000 2.204 130 E HA -0.142 4.208 4.350 0.000 0.000 0.194 130 E C 1.872 178.305 176.600 -0.279 0.000 0.989 130 E CA 0.739 57.076 56.400 -0.104 0.000 0.824 130 E CB -0.107 29.523 29.700 -0.118 0.000 0.756 130 E HN 0.221 nan 8.360 nan 0.000 0.477 131 R N 0.773 121.218 120.500 -0.091 0.000 2.083 131 R HA -0.155 4.185 4.340 0.000 0.000 0.237 131 R C 1.545 177.784 176.300 -0.101 0.000 1.137 131 R CA 1.719 57.779 56.100 -0.067 0.000 0.951 131 R CB 0.045 30.427 30.300 0.137 0.000 0.851 131 R HN 0.097 nan 8.270 nan 0.000 0.434 132 D N -0.451 119.920 120.400 -0.048 0.000 2.183 132 D HA -0.101 4.539 4.640 0.000 0.000 0.203 132 D C 1.907 178.180 176.300 -0.046 0.000 0.969 132 D CA 0.916 54.895 54.000 -0.033 0.000 0.842 132 D CB 0.034 40.830 40.800 -0.008 0.000 0.957 132 D HN 0.104 nan 8.370 nan 0.000 0.484 133 V N 1.458 121.336 119.914 -0.060 0.000 2.358 133 V HA -0.193 3.927 4.120 0.000 0.000 0.246 133 V C 2.514 178.581 176.094 -0.044 0.000 1.047 133 V CA 1.020 63.306 62.300 -0.023 0.000 1.035 133 V CB -0.280 31.562 31.823 0.032 0.000 0.658 133 V HN 0.180 nan 8.190 nan 0.000 0.452 134 I N -0.502 119.943 120.570 -0.209 0.000 2.315 134 I HA -0.219 3.951 4.170 0.000 0.000 0.248 134 I C 2.263 178.332 176.117 -0.079 0.000 1.117 134 I CA 1.414 62.577 61.300 -0.228 0.000 1.404 134 I CB -0.266 37.422 38.000 -0.520 0.000 1.071 134 I HN 0.265 nan 8.210 nan 0.000 0.419 135 L N -0.010 121.168 121.223 -0.075 0.000 2.141 135 L HA -0.210 4.130 4.340 0.000 0.000 0.209 135 L C 2.562 179.426 176.870 -0.009 0.000 1.094 135 L CA 1.331 56.152 54.840 -0.032 0.000 0.763 135 L CB -0.471 41.574 42.059 -0.023 0.000 0.908 135 L HN 0.295 nan 8.230 nan 0.000 0.437 136 Q N -0.301 119.497 119.800 -0.003 0.000 2.123 136 Q HA -0.179 4.161 4.340 0.000 0.000 0.199 136 Q C 2.031 178.045 176.000 0.024 0.000 0.966 136 Q CA 1.152 56.962 55.803 0.011 0.000 0.845 136 Q CB 0.036 28.782 28.738 0.014 0.000 0.907 136 Q HN 0.522 nan 8.270 nan 0.000 0.439 137 E N 0.540 120.765 120.200 0.042 0.000 2.150 137 E HA -0.139 4.211 4.350 0.000 0.000 0.193 137 E C 1.954 178.575 176.600 0.035 0.000 0.985 137 E CA 0.633 57.073 56.400 0.068 0.000 0.814 137 E CB 0.020 29.811 29.700 0.153 0.000 0.752 137 E HN 0.335 nan 8.360 nan 0.000 0.466 138 L N 0.788 122.019 121.223 0.014 0.000 2.093 138 L HA -0.208 4.132 4.340 0.000 0.000 0.208 138 L C 2.486 179.350 176.870 -0.009 0.000 1.085 138 L CA 1.164 55.995 54.840 -0.014 0.000 0.755 138 L CB -0.334 41.712 42.059 -0.023 0.000 0.904 138 L HN 0.174 nan 8.230 nan 0.000 0.435 139 Q N -0.161 119.641 119.800 0.003 0.000 2.119 139 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 139 Q C 2.043 178.049 176.000 0.010 0.000 0.972 139 Q CA 1.354 57.162 55.803 0.008 0.000 0.847 139 Q CB -0.019 28.727 28.738 0.012 0.000 0.903 139 Q HN 0.558 nan 8.270 nan 0.000 0.433 140 E N 0.709 120.916 120.200 0.012 0.000 2.051 140 E HA -0.155 4.195 4.350 0.000 0.000 0.192 140 E C 1.782 178.384 176.600 0.004 0.000 0.991 140 E CA 0.921 57.330 56.400 0.014 0.000 0.799 140 E CB -0.028 29.685 29.700 0.022 0.000 0.748 140 E HN 0.304 nan 8.360 nan 0.000 0.449 141 N N 1.270 119.967 118.700 -0.006 0.000 2.272 141 N HA -0.147 4.593 4.740 0.000 0.000 0.185 141 N C 1.138 176.624 175.510 -0.039 0.000 1.014 141 N CA 0.989 54.023 53.050 -0.028 0.000 0.870 141 N CB -0.264 38.192 38.487 -0.051 0.000 0.975 141 N HN 0.150 nan 8.380 nan 0.000 0.433 142 D N -0.433 119.952 120.400 -0.026 0.000 2.218 142 D HA -0.080 4.560 4.640 0.000 0.000 0.204 142 D C 1.663 177.977 176.300 0.022 0.000 0.976 142 D CA 1.116 55.106 54.000 -0.017 0.000 0.853 142 D CB -0.311 40.495 40.800 0.010 0.000 0.939 142 D HN 0.454 nan 8.370 nan 0.000 0.481 143 T N -2.963 111.601 114.554 0.016 0.000 3.129 143 T HA 0.049 4.399 4.350 0.000 0.000 0.251 143 T C 0.965 175.669 174.700 0.006 0.000 1.117 143 T CA -0.218 61.894 62.100 0.021 0.000 1.034 143 T CB 0.110 68.987 68.868 0.015 0.000 0.968 143 T HN -0.116 nan 8.240 nan 0.000 0.526 144 S N 1.052 116.747 115.700 -0.008 0.000 2.466 144 S HA 0.416 4.886 4.470 0.000 0.000 0.313 144 S C 1.190 175.751 174.600 -0.065 0.000 1.078 144 S CA -0.774 57.410 58.200 -0.027 0.000 1.115 144 S CB -0.164 63.022 63.200 -0.023 0.000 1.006 144 S HN 0.403 nan 8.310 nan 0.000 0.487 145 M N 3.209 122.724 119.600 -0.142 0.000 2.202 145 M HA -0.123 4.357 4.480 0.000 0.000 0.262 145 M C 2.383 178.493 176.300 -0.317 0.000 1.063 145 M CA 1.387 56.526 55.300 -0.269 0.000 1.097 145 M CB -0.253 31.890 32.600 -0.762 0.000 1.382 145 M HN 0.646 nan 8.290 nan 0.000 0.413 146 R N 0.605 120.984 120.500 -0.201 0.000 2.075 146 R HA -0.159 4.181 4.340 0.000 0.000 0.232 146 R C 1.386 177.747 176.300 0.101 0.000 1.126 146 R CA 1.835 57.996 56.100 0.102 0.000 0.963 146 R CB -0.095 30.310 30.300 0.175 0.000 0.858 146 R HN 0.288 nan 8.270 nan 0.000 0.435 147 D N -0.082 120.321 120.400 0.005 0.000 2.117 147 D HA -0.114 4.526 4.640 0.000 0.000 0.198 147 D C 1.959 178.199 176.300 -0.100 0.000 0.982 147 D CA 0.983 54.970 54.000 -0.022 0.000 0.828 147 D CB -0.158 40.605 40.800 -0.061 0.000 0.967 147 D HN 0.065 nan 8.370 nan 0.000 0.464 148 V N 0.561 120.346 119.914 -0.216 0.000 2.295 148 V HA -0.182 3.938 4.120 0.000 0.000 0.246 148 V C 2.551 178.258 176.094 -0.645 0.000 1.049 148 V CA 1.103 63.087 62.300 -0.526 0.000 1.024 148 V CB -0.457 30.941 31.823 -0.709 0.000 0.648 148 V HN 0.075 nan 8.190 nan 0.000 0.447 149 V N -0.965 118.751 119.914 -0.330 0.000 2.407 149 V HA -0.236 3.884 4.120 0.000 0.000 0.248 149 V C 2.123 178.139 176.094 -0.131 0.000 1.055 149 V CA 2.126 64.322 62.300 -0.173 0.000 1.049 149 V CB -0.420 31.418 31.823 0.026 0.000 0.662 149 V HN 0.508 nan 8.190 nan 0.000 0.455 150 F N 0.341 120.259 119.950 -0.054 0.000 2.259 150 F HA -0.033 4.494 4.527 0.000 0.000 0.298 150 F C 2.307 178.187 175.800 0.133 0.000 1.088 150 F CA 1.375 59.386 58.000 0.018 0.000 1.358 150 F CB -0.389 38.571 39.000 -0.067 0.000 1.040 150 F HN 0.233 nan 8.300 nan 0.000 0.505 151 N N -0.850 117.937 118.700 0.146 0.000 2.270 151 N HA -0.176 4.564 4.740 0.000 0.000 0.181 151 N C 1.778 177.427 175.510 0.232 0.000 1.016 151 N CA 1.015 54.137 53.050 0.119 0.000 0.870 151 N CB -0.420 38.050 38.487 -0.029 0.000 0.979 151 N HN 0.197 nan 8.380 nan 0.000 0.431 152 Y N 1.008 121.325 120.300 0.028 0.000 2.242 152 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 152 Y C 2.192 178.096 175.900 0.007 0.000 1.137 152 Y CA 0.051 58.146 58.100 -0.009 0.000 1.181 152 Y CB -0.898 37.531 38.460 -0.051 0.000 0.989 152 Y HN -0.017 nan 8.280 nan 0.000 0.527 153 L N -0.274 121.060 121.223 0.185 0.000 2.012 153 L HA -0.235 4.105 4.340 0.000 0.000 0.210 153 L C 2.124 179.012 176.870 0.030 0.000 1.073 153 L CA 2.053 56.930 54.840 0.060 0.000 0.748 153 L CB -0.895 41.160 42.059 -0.006 0.000 0.891 153 L HN 0.165 nan 8.230 nan 0.000 0.431 154 H N -0.888 118.260 119.070 0.130 0.000 2.389 154 H HA 0.032 4.588 4.556 0.000 0.000 0.299 154 H C 2.177 177.584 175.328 0.131 0.000 1.081 154 H CA 1.419 57.590 56.048 0.205 0.000 1.345 154 H CB -0.335 29.569 29.762 0.238 0.000 1.393 154 H HN 0.492 nan 8.280 nan 0.000 0.520 155 A N -0.609 122.336 122.820 0.208 0.000 1.933 155 A HA -0.213 4.107 4.320 0.000 0.000 0.218 155 A C 2.425 180.008 177.584 -0.001 0.000 1.175 155 A CA 2.269 54.367 52.037 0.101 0.000 0.628 155 A CB -0.856 18.196 19.000 0.086 0.000 0.814 155 A HN 0.466 nan 8.150 nan 0.000 0.444 156 T N -1.465 113.051 114.554 -0.064 0.000 2.939 156 T HA 0.249 4.599 4.350 0.000 0.000 0.254 156 T C 2.052 176.568 174.700 -0.307 0.000 1.041 156 T CA 1.371 63.375 62.100 -0.160 0.000 1.142 156 T CB -0.398 68.376 68.868 -0.158 0.000 0.874 156 T HN 0.493 nan 8.240 nan 0.000 0.452 157 A N 0.493 123.043 122.820 -0.451 0.000 1.908 157 A HA 0.064 4.384 4.320 0.000 0.000 0.218 157 A C 1.317 178.319 177.584 -0.970 0.000 1.181 157 A CA 1.396 52.843 52.037 -0.983 0.000 0.627 157 A CB -0.667 17.671 19.000 -1.104 0.000 0.818 157 A HN 0.582 nan 8.150 nan 0.000 0.445 158 F N 0.594 120.433 119.950 -0.185 0.000 2.708 158 F HA 0.190 4.717 4.527 0.000 0.000 0.300 158 F C 0.797 176.553 175.800 -0.074 0.000 1.118 158 F CA -0.753 57.191 58.000 -0.092 0.000 1.307 158 F CB -0.401 38.584 39.000 -0.025 0.000 0.986 158 F HN 0.379 nan 8.300 nan 0.000 0.522 159 Q N 0.069 119.871 119.800 0.003 0.000 2.348 159 Q HA 0.213 4.553 4.340 0.000 0.000 0.331 159 Q C 1.162 177.171 176.000 0.016 0.000 1.099 159 Q CA 0.937 56.736 55.803 -0.008 0.000 1.021 159 Q CB 0.199 28.897 28.738 -0.068 0.000 1.166 159 Q HN 0.550 nan 8.270 nan 0.000 0.393 160 G N 1.728 110.537 108.800 0.015 0.000 2.179 160 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 160 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 160 G C 0.158 175.074 174.900 0.025 0.000 0.977 160 G CA 0.410 45.519 45.100 0.015 0.000 0.641 160 G HN 1.284 nan 8.290 nan 0.000 0.533 161 T N -3.713 110.865 114.554 0.039 0.000 2.907 161 T HA 0.730 5.080 4.350 0.000 0.000 0.290 161 T C -1.699 172.992 174.700 -0.015 0.000 1.066 161 T CA -0.945 61.165 62.100 0.017 0.000 1.012 161 T CB 2.724 71.612 68.868 0.034 0.000 1.184 161 T HN -0.142 nan 8.240 nan 0.000 0.522 162 P HA 0.116 nan 4.420 nan 0.000 0.222 162 P C 1.417 178.635 177.300 -0.136 0.000 1.147 162 P CA 0.556 63.605 63.100 -0.084 0.000 0.790 162 P CB 0.019 31.655 31.700 -0.106 0.000 0.780 163 L N -1.521 119.579 121.223 -0.204 0.000 2.478 163 L HA 0.010 4.350 4.340 0.000 0.000 0.223 163 L C 2.126 178.976 176.870 -0.034 0.000 1.140 163 L CA 0.529 55.180 54.840 -0.314 0.000 0.842 163 L CB -0.543 41.035 42.059 -0.802 0.000 0.953 163 L HN -0.020 nan 8.230 nan 0.000 0.452 164 A N -0.903 121.955 122.820 0.064 0.000 2.066 164 A HA -0.070 4.250 4.320 0.000 0.000 0.218 164 A C 1.128 178.751 177.584 0.064 0.000 1.157 164 A CA 0.291 52.409 52.037 0.134 0.000 0.670 164 A CB -0.179 18.878 19.000 0.095 0.000 0.804 164 A HN 0.381 nan 8.150 nan 0.000 0.453 165 Q N 1.038 120.838 119.800 -0.001 0.000 2.392 165 Q HA 0.329 4.669 4.340 0.000 0.000 0.262 165 Q C 0.467 176.432 176.000 -0.058 0.000 1.003 165 Q CA 0.069 55.856 55.803 -0.026 0.000 0.888 165 Q CB 0.746 29.462 28.738 -0.036 0.000 1.260 165 Q HN 0.593 nan 8.270 nan 0.000 0.435 166 S N 0.261 115.923 115.700 -0.063 0.000 2.645 166 S HA 0.194 4.664 4.470 0.000 0.000 0.266 166 S C 0.978 175.502 174.600 -0.127 0.000 1.258 166 S CA -0.890 57.246 58.200 -0.107 0.000 0.990 166 S CB 0.989 64.127 63.200 -0.103 0.000 0.967 166 S HN 0.428 nan 8.310 nan 0.000 0.556 167 V N 1.363 121.175 119.914 -0.169 0.000 2.379 167 V HA -0.070 4.050 4.120 0.000 0.000 0.245 167 V C 2.498 178.450 176.094 -0.238 0.000 1.044 167 V CA 1.973 64.177 62.300 -0.160 0.000 1.036 167 V CB -1.277 30.455 31.823 -0.153 0.000 0.664 167 V HN 0.854 nan 8.190 nan 0.000 0.453 168 E N 0.483 120.428 120.200 -0.425 0.000 2.150 168 E HA 0.232 4.582 4.350 0.000 0.000 0.193 168 E C 1.170 177.665 176.600 -0.175 0.000 0.985 168 E CA 0.857 56.936 56.400 -0.535 0.000 0.814 168 E CB -0.360 28.997 29.700 -0.572 0.000 0.752 168 E HN 0.662 nan 8.360 nan 0.000 0.466 169 G N 0.685 109.411 108.800 -0.123 0.000 2.746 169 G HA2 -0.140 3.820 3.960 0.000 0.000 0.685 169 G HA3 -0.140 3.820 3.960 0.000 0.000 0.685 169 G C -2.636 172.239 174.900 -0.041 0.000 1.350 169 G CA -0.583 44.486 45.100 -0.052 0.000 0.837 169 G HN 0.039 nan 8.290 nan 0.000 0.564 170 P HA 0.254 nan 4.420 nan 0.000 0.275 170 P C 1.267 178.566 177.300 -0.002 0.000 1.227 170 P CA 0.472 63.566 63.100 -0.010 0.000 0.781 170 P CB 1.378 33.076 31.700 -0.003 0.000 0.906 171 S N 1.344 117.042 115.700 -0.003 0.000 2.402 171 S HA -0.238 4.232 4.470 0.000 0.000 0.233 171 S C 1.707 176.316 174.600 0.014 0.000 1.030 171 S CA 1.449 59.651 58.200 0.003 0.000 1.003 171 S CB -0.796 62.405 63.200 0.002 0.000 0.813 171 S HN 0.453 nan 8.310 nan 0.000 0.477 172 E N 2.076 122.283 120.200 0.012 0.000 2.150 172 E HA -0.026 4.324 4.350 0.000 0.000 0.193 172 E C 1.780 178.393 176.600 0.023 0.000 0.985 172 E CA 1.125 57.534 56.400 0.015 0.000 0.814 172 E CB -0.551 29.154 29.700 0.009 0.000 0.752 172 E HN 0.569 nan 8.360 nan 0.000 0.466 173 N N -0.748 117.968 118.700 0.026 0.000 2.188 173 N HA -0.097 4.643 4.740 0.000 0.000 0.184 173 N C 1.653 177.208 175.510 0.074 0.000 1.018 173 N CA 1.073 54.145 53.050 0.036 0.000 0.858 173 N CB -0.199 38.306 38.487 0.031 0.000 0.989 173 N HN 0.032 nan 8.380 nan 0.000 0.426 174 V N 1.008 120.973 119.914 0.085 0.000 2.490 174 V HA -0.170 3.950 4.120 0.000 0.000 0.250 174 V C 2.123 178.309 176.094 0.153 0.000 1.061 174 V CA 1.469 63.855 62.300 0.143 0.000 1.064 174 V CB -0.330 31.520 31.823 0.045 0.000 0.670 174 V HN 0.297 nan 8.190 nan 0.000 0.461 175 R N -0.107 120.441 120.500 0.080 0.000 2.119 175 R HA -0.029 4.311 4.340 0.000 0.000 0.222 175 R C 2.204 178.534 176.300 0.050 0.000 1.088 175 R CA 0.958 57.096 56.100 0.062 0.000 0.984 175 R CB -0.109 30.211 30.300 0.034 0.000 0.884 175 R HN 0.485 nan 8.270 nan 0.000 0.447 176 K N 0.174 120.595 120.400 0.036 0.000 2.308 176 K HA 0.154 4.474 4.320 0.000 0.000 0.197 176 K C 0.368 176.953 176.600 -0.025 0.000 1.049 176 K CA -0.088 56.202 56.287 0.006 0.000 0.991 176 K CB 0.287 32.788 32.500 0.002 0.000 0.836 176 K HN 0.012 nan 8.250 nan 0.000 0.500 177 L N 3.164 124.368 121.223 -0.031 0.000 2.640 177 L HA -0.091 4.249 4.340 0.000 0.000 0.280 177 L C 0.647 177.384 176.870 -0.222 0.000 1.229 177 L CA -0.052 54.708 54.840 -0.134 0.000 0.919 177 L CB 0.104 42.051 42.059 -0.187 0.000 1.168 177 L HN 0.222 nan 8.230 nan 0.000 0.496 178 S N 3.530 119.117 115.700 -0.188 0.000 2.718 178 S HA 0.372 4.842 4.470 0.000 0.000 0.300 178 S C 0.860 175.331 174.600 -0.214 0.000 1.117 178 S CA -0.893 57.202 58.200 -0.175 0.000 1.002 178 S CB 1.771 64.910 63.200 -0.100 0.000 1.092 178 S HN 0.685 nan 8.310 nan 0.000 0.542 179 R N 0.203 120.599 120.500 -0.174 0.000 2.127 179 R HA -0.091 4.249 4.340 0.000 0.000 0.238 179 R C 2.166 178.398 176.300 -0.113 0.000 1.134 179 R CA 1.533 57.540 56.100 -0.155 0.000 0.975 179 R CB -1.009 29.227 30.300 -0.106 0.000 0.865 179 R HN 0.832 nan 8.270 nan 0.000 0.447 180 A N 0.869 123.636 122.820 -0.088 0.000 1.969 180 A HA -0.149 4.171 4.320 0.000 0.000 0.218 180 A C 1.518 179.072 177.584 -0.049 0.000 1.169 180 A CA 1.654 53.656 52.037 -0.058 0.000 0.635 180 A CB -0.286 18.686 19.000 -0.045 0.000 0.810 180 A HN 0.385 nan 8.150 nan 0.000 0.445 181 D N 0.258 120.617 120.400 -0.068 0.000 2.117 181 D HA -0.090 4.550 4.640 0.000 0.000 0.198 181 D C 1.998 178.287 176.300 -0.018 0.000 0.982 181 D CA 0.999 54.974 54.000 -0.041 0.000 0.828 181 D CB -0.288 40.467 40.800 -0.075 0.000 0.967 181 D HN 0.462 nan 8.370 nan 0.000 0.464 182 L N 1.010 122.182 121.223 -0.085 0.000 2.056 182 L HA -0.140 4.200 4.340 0.000 0.000 0.207 182 L C 2.789 179.667 176.870 0.013 0.000 1.078 182 L CA 1.647 56.453 54.840 -0.056 0.000 0.749 182 L CB -1.038 40.928 42.059 -0.154 0.000 0.901 182 L HN 0.142 nan 8.230 nan 0.000 0.433 183 T N -3.099 111.438 114.554 -0.028 0.000 2.821 183 T HA -0.231 4.120 4.350 0.000 0.000 0.267 183 T C 1.673 176.363 174.700 -0.016 0.000 1.046 183 T CA 1.253 63.334 62.100 -0.032 0.000 1.139 183 T CB -0.266 68.577 68.868 -0.042 0.000 0.871 183 T HN 0.389 nan 8.240 nan 0.000 0.454 184 E N -0.053 120.151 120.200 0.007 0.000 2.077 184 E HA -0.208 4.142 4.350 0.000 0.000 0.193 184 E C 2.025 178.643 176.600 0.030 0.000 0.989 184 E CA 1.120 57.525 56.400 0.009 0.000 0.800 184 E CB -0.345 29.369 29.700 0.022 0.000 0.746 184 E HN 0.724 nan 8.360 nan 0.000 0.452 185 Y N 1.163 121.454 120.300 -0.016 0.000 2.114 185 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 185 Y C 2.022 177.949 175.900 0.045 0.000 1.143 185 Y CA 1.731 59.874 58.100 0.072 0.000 1.135 185 Y CB -0.360 38.146 38.460 0.078 0.000 0.980 185 Y HN 0.005 nan 8.280 nan 0.000 0.499 186 L N -0.645 120.515 121.223 -0.105 0.000 2.046 186 L HA -0.249 4.091 4.340 0.000 0.000 0.208 186 L C 2.613 179.361 176.870 -0.204 0.000 1.077 186 L CA 1.555 56.196 54.840 -0.331 0.000 0.747 186 L CB -0.783 41.096 42.059 -0.301 0.000 0.896 186 L HN 0.174 nan 8.230 nan 0.000 0.432 187 S N -0.644 114.974 115.700 -0.136 0.000 2.370 187 S HA -0.236 4.234 4.470 0.000 0.000 0.226 187 S C 2.090 176.598 174.600 -0.153 0.000 1.033 187 S CA 1.379 59.516 58.200 -0.104 0.000 1.011 187 S CB -0.283 62.870 63.200 -0.078 0.000 0.852 187 S HN 0.335 nan 8.310 nan 0.000 0.457 188 R N -0.519 119.819 120.500 -0.270 0.000 2.236 188 R HA 0.001 4.341 4.340 0.000 0.000 0.208 188 R C 1.339 177.242 176.300 -0.660 0.000 1.036 188 R CA 0.913 56.741 56.100 -0.454 0.000 1.001 188 R CB 0.034 29.993 30.300 -0.568 0.000 0.896 188 R HN 0.491 nan 8.270 nan 0.000 0.464 189 H N -2.284 116.656 119.070 -0.217 0.000 2.800 189 H HA 0.066 4.622 4.556 0.000 0.000 0.257 189 H C -0.189 175.162 175.328 0.038 0.000 0.967 189 H CA 0.035 55.971 56.048 -0.188 0.000 1.192 189 H CB 0.315 29.818 29.762 -0.431 0.000 1.441 189 H HN -0.002 nan 8.280 nan 0.000 0.461 190 Y N 3.330 123.576 120.300 -0.090 0.000 2.570 190 Y HA 0.175 4.725 4.550 0.000 0.000 0.336 190 Y C 0.292 176.184 175.900 -0.013 0.000 1.284 190 Y CA -0.508 57.577 58.100 -0.024 0.000 1.761 190 Y CB -0.308 38.155 38.460 0.005 0.000 1.724 190 Y HN -0.183 nan 8.280 nan 0.000 0.455 191 K N 0.130 120.575 120.400 0.075 0.000 2.259 191 K HA 0.589 4.909 4.320 0.000 0.000 0.249 191 K C 0.890 177.509 176.600 0.033 0.000 0.942 191 K CA -0.388 55.927 56.287 0.047 0.000 0.816 191 K CB 1.952 34.463 32.500 0.020 0.000 1.155 191 K HN 0.351 nan 8.250 nan 0.000 0.428 192 A N 3.528 126.375 122.820 0.046 0.000 1.915 192 A HA -0.149 4.171 4.320 0.000 0.000 0.220 192 A C -0.801 176.792 177.584 0.016 0.000 1.198 192 A CA 1.860 53.920 52.037 0.039 0.000 0.647 192 A CB -1.404 17.626 19.000 0.050 0.000 0.825 192 A HN 0.557 nan 8.150 nan 0.000 0.456 193 P HA -0.065 nan 4.420 nan 0.000 0.234 193 P C 0.713 178.020 177.300 0.012 0.000 1.167 193 P CA 0.793 63.901 63.100 0.015 0.000 0.763 193 P CB 0.056 31.768 31.700 0.020 0.000 0.835 194 R N -1.763 118.739 120.500 0.003 0.000 2.509 194 R HA 0.378 4.718 4.340 0.000 0.000 0.300 194 R C 0.406 176.694 176.300 -0.021 0.000 0.985 194 R CA 0.074 56.172 56.100 -0.003 0.000 1.092 194 R CB 0.170 30.460 30.300 -0.018 0.000 1.237 194 R HN 0.297 nan 8.270 nan 0.000 0.546 195 M N 0.490 120.077 119.600 -0.022 0.000 2.591 195 M HA 0.444 4.924 4.480 0.000 0.000 0.306 195 M C -0.957 175.329 176.300 -0.023 0.000 1.190 195 M CA -1.020 54.261 55.300 -0.031 0.000 0.889 195 M CB 3.198 35.767 32.600 -0.053 0.000 1.728 195 M HN -0.309 nan 8.290 nan 0.000 0.458 196 V N 2.565 122.481 119.914 0.005 0.000 2.569 196 V HA 0.398 4.518 4.120 0.000 0.000 0.301 196 V C -1.274 174.833 176.094 0.021 0.000 1.044 196 V CA -0.746 61.555 62.300 0.001 0.000 0.874 196 V CB 1.984 33.814 31.823 0.012 0.000 1.002 196 V HN 0.676 nan 8.190 nan 0.000 0.424 197 L N 5.289 126.465 121.223 -0.079 0.000 2.261 197 L HA 0.858 5.198 4.340 0.000 0.000 0.289 197 L C 0.269 177.142 176.870 0.004 0.000 1.059 197 L CA 0.284 55.066 54.840 -0.098 0.000 0.816 197 L CB 0.671 42.542 42.059 -0.312 0.000 1.191 197 L HN 0.796 nan 8.230 nan 0.000 0.431 198 A N 4.496 127.380 122.820 0.107 0.000 2.355 198 A HA 0.995 5.315 4.320 0.000 0.000 0.324 198 A C -0.855 176.780 177.584 0.085 0.000 1.117 198 A CA -0.035 52.029 52.037 0.046 0.000 0.785 198 A CB 1.474 20.412 19.000 -0.104 0.000 1.254 198 A HN 1.172 nan 8.150 nan 0.000 0.453 199 A N 0.243 123.087 122.820 0.040 0.000 2.547 199 A HA 0.873 5.193 4.320 0.000 0.000 0.297 199 A C -0.595 177.004 177.584 0.025 0.000 1.056 199 A CA 0.123 52.194 52.037 0.056 0.000 0.688 199 A CB 1.336 20.375 19.000 0.065 0.000 1.282 199 A HN 2.490 nan 8.150 nan 0.000 0.400 200 A N 0.726 123.560 122.820 0.023 0.000 2.422 200 A HA 1.018 5.338 4.320 0.000 0.000 0.302 200 A C 0.197 177.792 177.584 0.018 0.000 1.041 200 A CA 0.215 52.255 52.037 0.005 0.000 0.708 200 A CB 1.207 20.193 19.000 -0.023 0.000 1.257 200 A HN 2.870 nan 8.150 nan 0.000 0.414 201 G N 0.026 108.835 108.800 0.015 0.000 2.302 201 G HA2 0.484 4.444 3.960 0.000 0.000 0.276 201 G HA3 0.484 4.444 3.960 0.000 0.000 0.276 201 G C 0.177 175.089 174.900 0.020 0.000 1.316 201 G CA -0.001 45.110 45.100 0.018 0.000 0.988 201 G HN 1.770 nan 8.290 nan 0.000 0.479 202 G N 0.493 109.306 108.800 0.021 0.000 2.821 202 G HA2 0.678 4.638 3.960 0.000 0.000 0.289 202 G HA3 0.678 4.638 3.960 0.000 0.000 0.289 202 G C 0.004 174.920 174.900 0.026 0.000 0.771 202 G CA 1.102 46.215 45.100 0.021 0.000 1.908 202 G HN 1.757 nan 8.290 nan 0.000 0.539 203 L N -1.899 119.342 121.223 0.030 0.000 2.671 203 L HA 0.748 5.088 4.340 0.000 0.000 0.259 203 L C -0.858 176.037 176.870 0.041 0.000 1.021 203 L CA -1.270 53.590 54.840 0.034 0.000 0.871 203 L CB 1.521 43.603 42.059 0.038 0.000 1.472 203 L HN 0.138 nan 8.230 nan 0.000 0.410 204 E N -0.397 119.829 120.200 0.043 0.000 2.195 204 E HA 0.214 4.564 4.350 0.000 0.000 0.271 204 E C -0.389 176.256 176.600 0.076 0.000 0.923 204 E CA -0.811 55.625 56.400 0.059 0.000 0.790 204 E CB 2.115 31.842 29.700 0.045 0.000 1.155 204 E HN 0.820 nan 8.360 nan 0.000 0.402 205 H N 4.070 123.144 119.070 0.006 0.000 2.353 205 H HA -0.181 4.375 4.556 0.000 0.000 0.298 205 H C 2.154 177.488 175.328 0.010 0.000 1.103 205 H CA 2.646 58.697 56.048 0.005 0.000 1.293 205 H CB 0.286 30.046 29.762 -0.002 0.000 1.372 205 H HN 0.543 nan 8.280 nan 0.000 0.501 206 R N 0.107 120.608 120.500 0.001 0.000 2.091 206 R HA -0.186 4.154 4.340 0.000 0.000 0.238 206 R C 2.395 178.656 176.300 -0.066 0.000 1.136 206 R CA 1.881 57.952 56.100 -0.049 0.000 0.959 206 R CB -0.598 29.710 30.300 0.015 0.000 0.856 206 R HN 0.492 nan 8.270 nan 0.000 0.437 207 Q N 0.769 120.552 119.800 -0.029 0.000 2.119 207 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 207 Q C 2.155 178.141 176.000 -0.024 0.000 0.972 207 Q CA 1.097 56.893 55.803 -0.012 0.000 0.847 207 Q CB 0.006 28.750 28.738 0.011 0.000 0.903 207 Q HN 0.388 nan 8.270 nan 0.000 0.433 208 L N 0.737 121.926 121.223 -0.056 0.000 2.012 208 L HA -0.173 4.167 4.340 0.000 0.000 0.210 208 L C 2.158 178.970 176.870 -0.095 0.000 1.073 208 L CA 1.491 56.296 54.840 -0.058 0.000 0.748 208 L CB -0.762 41.255 42.059 -0.070 0.000 0.891 208 L HN 0.377 nan 8.230 nan 0.000 0.431 209 L N -0.170 120.922 121.223 -0.219 0.000 2.046 209 L HA -0.199 4.141 4.340 0.000 0.000 0.208 209 L C 2.154 178.986 176.870 -0.064 0.000 1.077 209 L CA 2.252 56.980 54.840 -0.187 0.000 0.747 209 L CB -0.994 40.895 42.059 -0.284 0.000 0.896 209 L HN 0.572 nan 8.230 nan 0.000 0.432 210 D N -1.079 119.295 120.400 -0.045 0.000 2.144 210 D HA -0.218 4.422 4.640 0.000 0.000 0.199 210 D C 2.119 178.437 176.300 0.030 0.000 0.984 210 D CA 1.437 55.432 54.000 -0.008 0.000 0.834 210 D CB -0.110 40.687 40.800 -0.006 0.000 0.955 210 D HN 0.444 nan 8.370 nan 0.000 0.465 211 L N -0.120 121.147 121.223 0.073 0.000 2.156 211 L HA 0.021 4.361 4.340 0.000 0.000 0.208 211 L C 2.612 179.644 176.870 0.271 0.000 1.095 211 L CA 0.854 55.810 54.840 0.194 0.000 0.770 211 L CB -0.478 41.706 42.059 0.209 0.000 0.914 211 L HN 0.104 nan 8.230 nan 0.000 0.439 212 A N -0.250 122.679 122.820 0.181 0.000 1.858 212 A HA -0.259 4.061 4.320 0.000 0.000 0.216 212 A C 2.222 179.932 177.584 0.210 0.000 1.190 212 A CA 1.576 53.749 52.037 0.228 0.000 0.617 212 A CB -0.508 18.518 19.000 0.043 0.000 0.827 212 A HN 0.407 nan 8.150 nan 0.000 0.443 213 Q N -0.729 119.126 119.800 0.091 0.000 2.096 213 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 213 Q C 2.217 178.225 176.000 0.014 0.000 0.982 213 Q CA 2.022 57.854 55.803 0.049 0.000 0.850 213 Q CB -0.173 28.572 28.738 0.012 0.000 0.901 213 Q HN 0.715 nan 8.270 nan 0.000 0.422 214 K N -0.520 119.856 120.400 -0.040 0.000 2.057 214 K HA -0.165 4.155 4.320 0.000 0.000 0.207 214 K C 1.479 177.852 176.600 -0.378 0.000 1.049 214 K CA 1.329 57.475 56.287 -0.235 0.000 0.931 214 K CB 0.152 32.441 32.500 -0.352 0.000 0.714 214 K HN 0.361 nan 8.250 nan 0.000 0.440 215 H N -2.311 116.788 119.070 0.048 0.000 2.750 215 H HA 0.088 4.644 4.556 0.000 0.000 0.263 215 H C 0.539 175.733 175.328 -0.223 0.000 0.964 215 H CA 0.373 56.368 56.048 -0.087 0.000 1.205 215 H CB 0.552 30.226 29.762 -0.146 0.000 1.454 215 H HN 0.145 nan 8.280 nan 0.000 0.503 216 F N 0.273 120.281 119.950 0.096 0.000 2.661 216 F HA 0.212 4.739 4.527 0.000 0.000 0.306 216 F C 2.063 177.882 175.800 0.031 0.000 1.094 216 F CA -0.061 57.976 58.000 0.062 0.000 1.254 216 F CB 0.642 39.678 39.000 0.060 0.000 1.040 216 F HN -0.106 nan 8.300 nan 0.000 0.562 217 S N 0.283 116.069 115.700 0.144 0.000 2.383 217 S HA -0.165 4.305 4.470 0.000 0.000 0.229 217 S C 2.390 177.026 174.600 0.060 0.000 1.030 217 S CA 1.552 59.801 58.200 0.082 0.000 1.002 217 S CB -0.658 62.562 63.200 0.033 0.000 0.829 217 S HN 0.527 nan 8.310 nan 0.000 0.467 218 G N 0.568 109.391 108.800 0.039 0.000 2.848 218 G HA2 0.096 4.056 3.960 0.000 0.000 0.208 218 G HA3 0.096 4.056 3.960 0.000 0.000 0.208 218 G C 0.307 175.232 174.900 0.041 0.000 1.152 218 G CA -0.228 44.887 45.100 0.024 0.000 0.789 218 G HN 0.335 nan 8.290 nan 0.000 0.531 219 L N 1.848 123.119 121.223 0.081 0.000 2.513 219 L HA 0.269 4.609 4.340 0.000 0.000 0.272 219 L C 0.952 177.869 176.870 0.079 0.000 1.187 219 L CA -0.318 54.586 54.840 0.107 0.000 0.895 219 L CB 0.713 42.895 42.059 0.205 0.000 1.147 219 L HN 0.005 nan 8.230 nan 0.000 0.483 220 S N 3.139 118.877 115.700 0.063 0.000 2.544 220 S HA 0.243 4.713 4.470 0.000 0.000 0.290 220 S C 1.077 175.703 174.600 0.043 0.000 1.276 220 S CA 0.252 58.478 58.200 0.044 0.000 1.075 220 S CB 0.231 63.452 63.200 0.034 0.000 0.849 220 S HN 0.905 nan 8.310 nan 0.000 0.494 221 G N 3.122 111.941 108.800 0.032 0.000 3.453 221 G HA2 0.356 4.316 3.960 0.000 0.000 0.263 221 G HA3 0.356 4.316 3.960 0.000 0.000 0.263 221 G C -0.290 174.621 174.900 0.018 0.000 1.060 221 G CA -0.225 44.892 45.100 0.027 0.000 0.793 221 G HN 0.678 nan 8.290 nan 0.000 0.532 222 T N -1.331 113.231 114.554 0.013 0.000 3.483 222 T HA 0.380 4.731 4.350 0.000 0.000 0.329 222 T C 0.554 175.252 174.700 -0.003 0.000 1.014 222 T CA -0.086 62.017 62.100 0.005 0.000 1.056 222 T CB 0.315 69.186 68.868 0.006 0.000 1.090 222 T HN 0.262 nan 8.240 nan 0.000 0.460 223 Y N 1.980 122.272 120.300 -0.013 0.000 2.206 223 Y HA 0.334 4.884 4.550 0.000 0.000 0.292 223 Y C 1.051 176.938 175.900 -0.020 0.000 1.123 223 Y CA 1.624 59.708 58.100 -0.027 0.000 1.142 223 Y CB -0.330 38.100 38.460 -0.051 0.000 1.006 223 Y HN 0.935 nan 8.280 nan 0.000 0.518 224 D N -4.026 116.365 120.400 -0.014 0.000 3.047 224 D HA 0.089 4.729 4.640 0.000 0.000 0.310 224 D C 0.427 176.725 176.300 -0.004 0.000 1.232 224 D CA 0.280 54.275 54.000 -0.009 0.000 0.709 224 D CB 0.120 40.913 40.800 -0.011 0.000 1.284 224 D HN 0.557 nan 8.370 nan 0.000 0.458 225 E N 0.156 120.355 120.200 -0.001 0.000 2.046 225 E HA -0.094 4.256 4.350 0.000 0.000 0.190 225 E C 1.152 177.753 176.600 0.003 0.000 0.982 225 E CA 1.638 58.039 56.400 0.003 0.000 0.800 225 E CB -0.608 29.094 29.700 0.003 0.000 0.756 225 E HN 0.481 nan 8.360 nan 0.000 0.449 226 D N 0.096 120.496 120.400 0.000 0.000 2.663 226 D HA 0.461 5.101 4.640 0.000 0.000 0.243 226 D C 0.296 176.594 176.300 -0.003 0.000 1.218 226 D CA 0.685 54.686 54.000 0.001 0.000 0.846 226 D CB 0.304 41.104 40.800 0.001 0.000 1.014 226 D HN 0.507 nan 8.370 nan 0.000 0.476 227 A N -0.974 121.843 122.820 -0.005 0.000 3.827 227 A HA 0.632 4.952 4.320 0.000 0.000 0.199 227 A C -0.128 177.454 177.584 -0.003 0.000 0.867 227 A CA -0.303 51.725 52.037 -0.016 0.000 0.776 227 A CB 1.014 19.994 19.000 -0.032 0.000 1.446 227 A HN 0.095 nan 8.150 nan 0.000 0.768 228 V N 0.406 120.313 119.914 -0.012 0.000 5.149 228 V HA -0.105 4.015 4.120 0.000 0.000 0.365 228 V C -2.476 173.647 176.094 0.049 0.000 0.607 228 V CA -0.014 62.295 62.300 0.015 0.000 1.433 228 V CB -2.389 29.451 31.823 0.028 0.000 1.723 228 V HN 0.853 nan 8.190 nan 0.000 0.491 229 P HA 0.200 nan 4.420 nan 0.000 0.261 229 P C -0.055 177.391 177.300 0.245 0.000 1.203 229 P CA 0.738 63.942 63.100 0.173 0.000 0.767 229 P CB 1.060 32.912 31.700 0.253 0.000 0.785 230 T N 4.135 118.799 114.554 0.182 0.000 2.824 230 T HA 0.447 4.797 4.350 0.000 0.000 0.282 230 T C -0.112 174.642 174.700 0.090 0.000 0.993 230 T CA -0.824 61.364 62.100 0.146 0.000 0.967 230 T CB 0.366 69.291 68.868 0.095 0.000 0.960 230 T HN 0.153 nan 8.240 nan 0.000 0.441 231 L N 4.737 125.983 121.223 0.039 0.000 2.367 231 L HA 0.409 4.749 4.340 0.000 0.000 0.275 231 L C 1.053 177.913 176.870 -0.017 0.000 1.129 231 L CA -0.641 54.165 54.840 -0.057 0.000 0.839 231 L CB 1.019 42.988 42.059 -0.149 0.000 1.133 231 L HN 0.752 nan 8.230 nan 0.000 0.453 232 S N 2.687 118.373 115.700 -0.024 0.000 2.646 232 S HA 0.639 5.109 4.470 0.000 0.000 0.276 232 S C -2.402 172.193 174.600 -0.009 0.000 1.222 232 S CA -1.447 56.753 58.200 -0.001 0.000 1.014 232 S CB 0.998 64.202 63.200 0.006 0.000 0.991 232 S HN 0.357 nan 8.310 nan 0.000 0.533 233 P HA 0.302 nan 4.420 nan 0.000 0.269 233 P C -1.089 176.225 177.300 0.023 0.000 1.209 233 P CA -0.500 62.616 63.100 0.027 0.000 0.776 233 P CB 0.199 31.931 31.700 0.053 0.000 0.876 234 C N 3.426 122.739 119.300 0.021 0.000 2.251 234 C HA 0.345 4.805 4.460 0.000 0.000 0.323 234 C C 0.873 175.987 174.990 0.206 0.000 1.241 234 C CA -0.639 58.406 59.018 0.045 0.000 1.601 234 C CB -0.767 26.896 27.740 -0.129 0.000 2.251 234 C HN 0.604 nan 8.230 nan 0.000 0.488 235 R N 2.214 122.829 120.500 0.192 0.000 2.640 235 R HA 0.138 4.478 4.340 0.000 0.000 0.270 235 R C -0.730 175.774 176.300 0.340 0.000 1.024 235 R CA 0.273 56.507 56.100 0.223 0.000 1.085 235 R CB 0.327 30.707 30.300 0.134 0.000 0.963 235 R HN 0.669 nan 8.270 nan 0.000 0.426 236 F N 2.452 122.487 119.950 0.143 0.000 2.450 236 F HA 0.383 4.910 4.527 0.000 0.000 0.332 236 F C -0.935 174.845 175.800 -0.034 0.000 1.093 236 F CA -0.265 57.742 58.000 0.011 0.000 1.003 236 F CB 2.052 41.045 39.000 -0.013 0.000 1.151 236 F HN 0.403 nan 8.300 nan 0.000 0.474 237 T N 4.144 118.376 114.554 -0.536 0.000 2.840 237 T HA 0.464 4.814 4.350 0.000 0.000 0.287 237 T C -0.075 174.385 174.700 -0.401 0.000 0.991 237 T CA -0.572 61.360 62.100 -0.280 0.000 0.964 237 T CB 1.248 69.980 68.868 -0.228 0.000 0.954 237 T HN 0.952 nan 8.240 nan 0.000 0.438 238 G N 2.590 111.386 108.800 -0.005 0.000 2.334 238 G HA2 0.480 4.440 3.960 0.000 0.000 0.261 238 G HA3 0.480 4.440 3.960 0.000 0.000 0.261 238 G C 0.064 174.871 174.900 -0.156 0.000 1.257 238 G CA -0.129 45.035 45.100 0.107 0.000 0.935 238 G HN 0.933 nan 8.290 nan 0.000 0.480 239 S N 1.170 116.741 115.700 -0.216 0.000 2.683 239 S HA 0.669 5.139 4.470 0.000 0.000 0.269 239 S C -1.115 173.346 174.600 -0.232 0.000 1.165 239 S CA -0.967 57.000 58.200 -0.388 0.000 0.840 239 S CB 1.978 65.002 63.200 -0.294 0.000 1.169 239 S HN 0.820 nan 8.310 nan 0.000 0.490 240 Q N -0.157 119.513 119.800 -0.217 0.000 2.340 240 Q HA 0.745 5.085 4.340 0.000 0.000 0.276 240 Q C -2.126 173.829 176.000 -0.075 0.000 1.048 240 Q CA -0.754 55.019 55.803 -0.051 0.000 0.832 240 Q CB 2.117 30.895 28.738 0.067 0.000 1.373 240 Q HN 0.830 nan 8.270 nan 0.000 0.409 241 I N 3.174 123.717 120.570 -0.045 0.000 2.478 241 I HA 0.522 4.692 4.170 0.000 0.000 0.287 241 I C -1.645 174.455 176.117 -0.028 0.000 1.042 241 I CA -0.589 60.653 61.300 -0.096 0.000 1.067 241 I CB 1.065 38.955 38.000 -0.183 0.000 1.233 241 I HN 0.756 nan 8.210 nan 0.000 0.431 242 C N 6.024 125.313 119.300 -0.017 0.000 2.322 242 C HA 0.366 4.826 4.460 0.000 0.000 0.324 242 C C -0.146 174.915 174.990 0.119 0.000 1.249 242 C CA -0.508 58.556 59.018 0.077 0.000 1.453 242 C CB 0.099 27.885 27.740 0.076 0.000 2.145 242 C HN 0.709 nan 8.230 nan 0.000 0.466 243 H N 2.786 121.935 119.070 0.131 0.000 2.690 243 H HA 0.407 4.963 4.556 0.000 0.000 0.280 243 H C 0.372 175.881 175.328 0.303 0.000 1.138 243 H CA -0.514 55.656 56.048 0.203 0.000 1.241 243 H CB 0.183 30.124 29.762 0.298 0.000 1.394 243 H HN 0.657 nan 8.280 nan 0.000 0.489 244 R N 3.314 124.055 120.500 0.401 0.000 2.347 244 R HA 0.086 4.426 4.340 0.000 0.000 0.304 244 R C -0.693 175.772 176.300 0.276 0.000 1.072 244 R CA -0.061 56.198 56.100 0.265 0.000 0.980 244 R CB 0.532 30.924 30.300 0.153 0.000 0.986 244 R HN 0.557 nan 8.270 nan 0.000 0.448 245 E N 3.937 124.212 120.200 0.125 0.000 2.768 245 E HA 0.079 4.429 4.350 0.000 0.000 0.290 245 E C -0.881 175.691 176.600 -0.047 0.000 1.100 245 E CA -0.291 56.131 56.400 0.038 0.000 0.768 245 E CB 0.852 30.506 29.700 -0.076 0.000 1.501 245 E HN 0.661 nan 8.360 nan 0.000 0.384 246 D N 1.125 121.515 120.400 -0.016 0.000 2.384 246 D HA -0.058 4.582 4.640 0.000 0.000 0.222 246 D C 1.570 177.826 176.300 -0.073 0.000 0.976 246 D CA 0.865 54.835 54.000 -0.050 0.000 0.915 246 D CB 0.162 40.941 40.800 -0.036 0.000 0.896 246 D HN 0.572 nan 8.370 nan 0.000 0.523 247 G N -0.278 108.484 108.800 -0.063 0.000 2.623 247 G HA2 0.030 3.991 3.960 0.000 0.000 0.214 247 G HA3 0.030 3.991 3.960 0.000 0.000 0.214 247 G C 0.685 175.532 174.900 -0.088 0.000 1.138 247 G CA -0.142 44.920 45.100 -0.063 0.000 0.794 247 G HN 0.210 nan 8.290 nan 0.000 0.535 248 L N 1.304 122.447 121.223 -0.134 0.000 2.326 248 L HA 0.244 4.584 4.340 0.000 0.000 0.278 248 L C -0.813 175.993 176.870 -0.107 0.000 1.092 248 L CA -1.766 52.980 54.840 -0.156 0.000 0.810 248 L CB 1.622 43.500 42.059 -0.301 0.000 1.153 248 L HN -0.048 nan 8.230 nan 0.000 0.439 249 P HA -0.036 nan 4.420 nan 0.000 0.221 249 P C 0.031 177.329 177.300 -0.004 0.000 1.150 249 P CA 1.122 64.201 63.100 -0.036 0.000 0.800 249 P CB 0.571 32.261 31.700 -0.017 0.000 0.787 250 L N -1.274 119.954 121.223 0.009 0.000 2.371 250 L HA 0.682 5.022 4.340 0.000 0.000 0.262 250 L C -0.246 176.662 176.870 0.064 0.000 1.006 250 L CA -1.431 53.439 54.840 0.049 0.000 0.818 250 L CB 2.140 44.236 42.059 0.061 0.000 1.354 250 L HN -0.258 nan 8.230 nan 0.000 0.415 251 A N 0.323 123.184 122.820 0.069 0.000 2.306 251 A HA 0.603 4.923 4.320 0.000 0.000 0.314 251 A C -0.959 176.660 177.584 0.059 0.000 1.164 251 A CA -0.330 51.753 52.037 0.077 0.000 0.822 251 A CB 0.410 19.460 19.000 0.083 0.000 1.130 251 A HN 0.733 nan 8.150 nan 0.000 0.496 252 H N 0.821 119.878 119.070 -0.020 0.000 2.489 252 H HA 0.561 5.117 4.556 0.000 0.000 0.343 252 H C -1.285 173.962 175.328 -0.134 0.000 1.086 252 H CA -0.381 55.641 56.048 -0.044 0.000 1.198 252 H CB 1.918 31.770 29.762 0.149 0.000 1.490 252 H HN 0.396 nan 8.280 nan 0.000 0.504 253 V N 2.034 121.723 119.914 -0.376 0.000 2.686 253 V HA 0.557 4.677 4.120 0.000 0.000 0.306 253 V C -0.567 175.283 176.094 -0.407 0.000 1.065 253 V CA -0.793 61.232 62.300 -0.458 0.000 0.894 253 V CB 1.774 33.074 31.823 -0.872 0.000 1.004 253 V HN 0.894 nan 8.190 nan 0.000 0.424 254 A N 5.325 128.059 122.820 -0.143 0.000 2.359 254 A HA 0.926 5.246 4.320 0.000 0.000 0.303 254 A C -1.124 176.516 177.584 0.093 0.000 1.066 254 A CA -0.476 51.550 52.037 -0.019 0.000 0.730 254 A CB 1.256 20.089 19.000 -0.278 0.000 1.211 254 A HN 0.956 nan 8.150 nan 0.000 0.439 255 I N 1.720 122.432 120.570 0.237 0.000 2.582 255 I HA 0.833 5.003 4.170 0.000 0.000 0.292 255 I C -0.486 175.844 176.117 0.355 0.000 1.066 255 I CA -0.536 60.934 61.300 0.283 0.000 1.053 255 I CB 1.929 40.108 38.000 0.299 0.000 1.241 255 I HN 0.945 nan 8.210 nan 0.000 0.421 256 A N 6.347 129.347 122.820 0.300 0.000 2.606 256 A HA 0.744 5.064 4.320 0.000 0.000 0.293 256 A C -1.320 176.372 177.584 0.180 0.000 1.082 256 A CA -0.438 51.733 52.037 0.224 0.000 0.685 256 A CB 1.574 20.798 19.000 0.374 0.000 1.284 256 A HN 0.855 nan 8.150 nan 0.000 0.408 257 V N -1.309 118.575 119.914 -0.049 0.000 3.193 257 V HA 0.728 4.848 4.120 0.000 0.000 0.320 257 V C 0.205 176.049 176.094 -0.417 0.000 1.112 257 V CA -0.789 61.385 62.300 -0.210 0.000 1.026 257 V CB 1.398 33.012 31.823 -0.348 0.000 1.128 257 V HN 1.007 nan 8.190 nan 0.000 0.452 258 E N 0.667 120.310 120.200 -0.927 0.000 2.316 258 E HA 0.470 4.820 4.350 0.000 0.000 0.275 258 E C 0.265 176.680 176.600 -0.308 0.000 1.029 258 E CA 0.110 56.043 56.400 -0.779 0.000 0.871 258 E CB 0.923 30.003 29.700 -1.034 0.000 1.022 258 E HN 1.088 nan 8.360 nan 0.000 0.418 259 G N 3.817 112.516 108.800 -0.168 0.000 2.502 259 G HA2 0.216 4.176 3.960 0.000 0.000 0.305 259 G HA3 0.216 4.176 3.960 0.000 0.000 0.305 259 G C -1.625 173.200 174.900 -0.126 0.000 1.190 259 G CA -0.984 43.974 45.100 -0.236 0.000 0.933 259 G HN 0.505 nan 8.290 nan 0.000 0.503 260 P HA 0.103 nan 4.420 nan 0.000 0.219 260 P C 0.831 178.165 177.300 0.057 0.000 1.150 260 P CA 1.462 64.528 63.100 -0.056 0.000 0.814 260 P CB 0.278 31.814 31.700 -0.275 0.000 0.787 261 G N -1.189 107.609 108.800 -0.004 0.000 2.576 261 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 261 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 261 G C -0.039 174.935 174.900 0.124 0.000 1.242 261 G CA -0.436 44.694 45.100 0.050 0.000 0.819 261 G HN -0.003 nan 8.290 nan 0.000 0.655 262 W N 0.856 122.227 121.300 0.118 0.000 2.278 262 W HA -0.168 4.492 4.660 0.000 0.000 0.339 262 W C 2.912 179.610 176.519 0.298 0.000 1.348 262 W CA 3.063 60.496 57.345 0.148 0.000 1.289 262 W CB -0.454 29.033 29.460 0.045 0.000 1.124 262 W HN 1.171 nan 8.180 nan 0.000 0.469 263 A N -1.417 121.737 122.820 0.557 0.000 2.248 263 A HA -0.104 4.216 4.320 0.000 0.000 0.210 263 A C 0.720 178.492 177.584 0.314 0.000 1.174 263 A CA 0.571 52.883 52.037 0.458 0.000 0.750 263 A CB -0.944 18.247 19.000 0.318 0.000 0.780 263 A HN 0.305 nan 8.150 nan 0.000 0.478 264 H N 0.169 119.378 119.070 0.231 0.000 2.722 264 H HA 0.179 4.735 4.556 0.000 0.000 0.328 264 H C -1.801 173.611 175.328 0.140 0.000 1.067 264 H CA -1.716 54.426 56.048 0.156 0.000 1.447 264 H CB 1.313 31.152 29.762 0.128 0.000 1.469 264 H HN 0.023 nan 8.280 nan 0.000 0.544 265 P HA -0.121 nan 4.420 nan 0.000 0.218 265 P C 0.886 178.363 177.300 0.295 0.000 1.148 265 P CA 0.962 64.192 63.100 0.216 0.000 0.822 265 P CB 0.429 32.186 31.700 0.096 0.000 0.784 266 D N -1.235 119.453 120.400 0.480 0.000 2.265 266 D HA -0.139 4.501 4.640 0.000 0.000 0.208 266 D C 1.621 177.946 176.300 0.041 0.000 0.977 266 D CA 0.703 54.814 54.000 0.186 0.000 0.871 266 D CB -0.752 40.046 40.800 -0.003 0.000 0.925 266 D HN 0.169 nan 8.370 nan 0.000 0.485 267 N N 0.164 118.911 118.700 0.078 0.000 2.272 267 N HA -0.110 4.630 4.740 0.000 0.000 0.185 267 N C 1.880 177.433 175.510 0.072 0.000 1.014 267 N CA 0.426 53.496 53.050 0.032 0.000 0.870 267 N CB 0.049 38.610 38.487 0.124 0.000 0.975 267 N HN 0.142 nan 8.380 nan 0.000 0.433 268 V N 1.509 121.508 119.914 0.141 0.000 2.307 268 V HA -0.174 3.946 4.120 0.000 0.000 0.245 268 V C 2.478 178.626 176.094 0.092 0.000 1.045 268 V CA 1.821 64.207 62.300 0.144 0.000 1.024 268 V CB -0.865 31.079 31.823 0.201 0.000 0.651 268 V HN 0.268 nan 8.190 nan 0.000 0.449 269 A N -0.391 122.479 122.820 0.084 0.000 1.930 269 A HA -0.101 4.219 4.320 0.000 0.000 0.217 269 A C 2.204 179.820 177.584 0.053 0.000 1.175 269 A CA 1.513 53.593 52.037 0.073 0.000 0.627 269 A CB -0.494 18.555 19.000 0.082 0.000 0.815 269 A HN 0.504 nan 8.150 nan 0.000 0.443 270 L N -0.774 120.452 121.223 0.005 0.000 2.093 270 L HA -0.202 4.138 4.340 0.000 0.000 0.208 270 L C 2.842 179.724 176.870 0.020 0.000 1.085 270 L CA 1.016 55.839 54.840 -0.028 0.000 0.755 270 L CB -0.500 41.448 42.059 -0.184 0.000 0.904 270 L HN 0.402 nan 8.230 nan 0.000 0.435 271 Q N -0.359 119.452 119.800 0.018 0.000 2.079 271 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 271 Q C 2.439 178.474 176.000 0.058 0.000 0.974 271 Q CA 1.287 57.109 55.803 0.031 0.000 0.840 271 Q CB -0.394 28.348 28.738 0.007 0.000 0.898 271 Q HN 0.385 nan 8.270 nan 0.000 0.430 272 V N 1.323 121.274 119.914 0.062 0.000 2.295 272 V HA -0.267 3.853 4.120 0.000 0.000 0.246 272 V C 2.443 178.588 176.094 0.086 0.000 1.049 272 V CA 1.802 64.144 62.300 0.070 0.000 1.024 272 V CB -1.134 30.730 31.823 0.068 0.000 0.648 272 V HN 0.327 nan 8.190 nan 0.000 0.447 273 A N 0.387 123.265 122.820 0.097 0.000 1.883 273 A HA -0.273 4.047 4.320 0.000 0.000 0.217 273 A C 2.041 179.712 177.584 0.145 0.000 1.186 273 A CA 2.317 54.428 52.037 0.124 0.000 0.624 273 A CB -0.788 18.309 19.000 0.161 0.000 0.822 273 A HN 0.573 nan 8.150 nan 0.000 0.444 274 N N 0.124 118.916 118.700 0.152 0.000 2.289 274 N HA -0.051 4.689 4.740 0.000 0.000 0.184 274 N C 1.679 177.297 175.510 0.180 0.000 1.016 274 N CA 1.351 54.509 53.050 0.181 0.000 0.872 274 N CB -0.458 38.126 38.487 0.161 0.000 0.973 274 N HN 0.489 nan 8.380 nan 0.000 0.433 275 A N 0.306 123.211 122.820 0.142 0.000 2.014 275 A HA 0.034 4.354 4.320 0.000 0.000 0.218 275 A C 2.214 179.873 177.584 0.125 0.000 1.163 275 A CA 0.533 52.654 52.037 0.141 0.000 0.652 275 A CB -0.382 18.680 19.000 0.103 0.000 0.808 275 A HN 0.205 nan 8.150 nan 0.000 0.449 276 I N -0.448 120.187 120.570 0.109 0.000 2.202 276 I HA -0.226 3.944 4.170 0.000 0.000 0.242 276 I C 2.221 178.394 176.117 0.094 0.000 1.091 276 I CA 1.281 62.632 61.300 0.085 0.000 1.368 276 I CB -0.242 37.799 38.000 0.069 0.000 1.058 276 I HN 0.275 nan 8.210 nan 0.000 0.410 277 I N -0.045 120.597 120.570 0.120 0.000 2.353 277 I HA -0.039 4.131 4.170 0.000 0.000 0.248 277 I C 1.611 177.885 176.117 0.261 0.000 1.119 277 I CA 0.842 62.216 61.300 0.124 0.000 1.417 277 I CB -0.752 37.300 38.000 0.086 0.000 1.078 277 I HN 0.471 nan 8.210 nan 0.000 0.421 278 G N 0.815 109.783 108.800 0.280 0.000 2.539 278 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 278 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 278 G C -0.276 174.870 174.900 0.410 0.000 1.233 278 G CA 0.360 45.637 45.100 0.294 0.000 0.936 278 G HN 0.702 nan 8.290 nan 0.000 0.571 279 H N -2.730 116.381 119.070 0.069 0.000 2.943 279 H HA 0.842 5.398 4.556 0.000 0.000 0.323 279 H C -0.741 174.213 175.328 -0.623 0.000 1.296 279 H CA -0.692 55.175 56.048 -0.301 0.000 1.155 279 H CB 1.897 31.656 29.762 -0.004 0.000 1.882 279 H HN 1.709 nan 8.280 nan 0.000 0.553 280 Y N 0.384 120.084 120.300 -1.000 0.000 2.661 280 Y HA 0.364 4.914 4.550 0.000 0.000 0.339 280 Y C -2.474 172.814 175.900 -1.020 0.000 1.186 280 Y CA -0.686 56.661 58.100 -1.255 0.000 1.137 280 Y CB 1.865 39.669 38.460 -1.093 0.000 1.354 280 Y HN 1.216 nan 8.280 nan 0.000 0.469 281 D N 1.245 120.238 120.400 -2.345 0.000 2.654 281 D HA 0.205 4.845 4.640 0.000 0.000 0.231 281 D C 0.567 176.093 176.300 -1.289 0.000 1.239 281 D CA -0.126 53.087 54.000 -1.311 0.000 0.790 281 D CB 0.747 41.210 40.800 -0.561 0.000 1.480 281 D HN 0.879 nan 8.370 nan 0.000 0.442 282 C N 0.326 119.274 119.300 -0.587 0.000 2.399 282 C HA -0.035 4.425 4.460 0.000 0.000 0.296 282 C C 1.853 176.754 174.990 -0.148 0.000 1.415 282 C CA 1.317 60.179 59.018 -0.260 0.000 1.798 282 C CB -2.161 25.532 27.740 -0.079 0.000 1.802 282 C HN 0.709 nan 8.230 nan 0.000 0.549 283 T N -5.189 109.289 114.554 -0.127 0.000 3.086 283 T HA 0.195 4.545 4.350 0.000 0.000 0.250 283 T C 0.171 174.950 174.700 0.131 0.000 1.074 283 T CA -0.145 61.966 62.100 0.019 0.000 0.988 283 T CB -0.522 68.372 68.868 0.043 0.000 0.988 283 T HN 0.465 nan 8.240 nan 0.000 0.530 284 Y N 2.036 122.222 120.300 -0.190 0.000 2.511 284 Y HA 0.489 5.039 4.550 0.000 0.000 0.332 284 Y C 1.789 177.673 175.900 -0.026 0.000 1.177 284 Y CA -0.548 57.485 58.100 -0.112 0.000 1.422 284 Y CB 0.429 38.803 38.460 -0.143 0.000 1.271 284 Y HN 0.196 nan 8.280 nan 0.000 0.550 285 G N 2.050 110.908 108.800 0.097 0.000 2.448 285 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 285 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 285 G C 1.735 176.689 174.900 0.090 0.000 1.135 285 G CA 0.638 45.779 45.100 0.068 0.000 0.784 285 G HN 0.898 nan 8.290 nan 0.000 0.543 286 G N 0.692 109.566 108.800 0.123 0.000 2.476 286 G HA2 0.208 4.168 3.960 0.000 0.000 0.218 286 G HA3 0.208 4.168 3.960 0.000 0.000 0.218 286 G C 1.476 176.429 174.900 0.089 0.000 1.164 286 G CA 1.249 46.425 45.100 0.127 0.000 0.768 286 G HN 1.384 nan 8.290 nan 0.000 0.560 287 G N 0.013 108.890 108.800 0.128 0.000 2.583 287 G HA2 0.003 3.963 3.960 0.000 0.000 0.292 287 G HA3 0.003 3.963 3.960 0.000 0.000 0.292 287 G C 1.506 176.369 174.900 -0.061 0.000 1.203 287 G CA 2.031 47.152 45.100 0.034 0.000 0.987 287 G HN 1.405 nan 8.290 nan 0.000 0.554 288 A N -1.166 121.537 122.820 -0.196 0.000 2.024 288 A HA 0.028 4.348 4.320 0.000 0.000 0.220 288 A C 1.867 179.391 177.584 -0.100 0.000 1.164 288 A CA 2.329 54.248 52.037 -0.196 0.000 0.643 288 A CB -0.639 18.203 19.000 -0.263 0.000 0.806 288 A HN 0.878 nan 8.150 nan 0.000 0.451 289 H N -1.088 117.991 119.070 0.015 0.000 2.539 289 H HA 0.307 4.863 4.556 0.000 0.000 0.267 289 H C -0.005 175.333 175.328 0.017 0.000 0.982 289 H CA -0.666 55.389 56.048 0.012 0.000 1.146 289 H CB -0.065 29.706 29.762 0.015 0.000 1.382 289 H HN 0.329 nan 8.280 nan 0.000 0.577 290 L N 0.877 122.168 121.223 0.114 0.000 2.514 290 L HA -0.092 4.248 4.340 0.000 0.000 0.280 290 L C 1.315 178.223 176.870 0.062 0.000 1.223 290 L CA -0.138 54.756 54.840 0.091 0.000 0.864 290 L CB 0.821 42.937 42.059 0.096 0.000 1.118 290 L HN 0.255 nan 8.230 nan 0.000 0.494 291 S N 0.784 116.515 115.700 0.053 0.000 2.368 291 S HA -0.139 4.331 4.470 0.000 0.000 0.225 291 S C 1.014 175.630 174.600 0.027 0.000 1.030 291 S CA 0.990 59.211 58.200 0.035 0.000 0.999 291 S CB -0.071 63.147 63.200 0.030 0.000 0.844 291 S HN 0.760 nan 8.310 nan 0.000 0.459 292 S N 2.288 118.011 115.700 0.038 0.000 2.525 292 S HA 0.114 4.584 4.470 0.000 0.000 0.285 292 S C -1.834 172.766 174.600 0.000 0.000 1.283 292 S CA -1.405 56.817 58.200 0.037 0.000 1.072 292 S CB 0.834 64.093 63.200 0.098 0.000 0.867 292 S HN -0.025 nan 8.310 nan 0.000 0.492 293 P HA -0.093 nan 4.420 nan 0.000 0.216 293 P C 1.538 178.767 177.300 -0.118 0.000 1.150 293 P CA 0.421 63.477 63.100 -0.073 0.000 0.837 293 P CB 0.074 31.722 31.700 -0.088 0.000 0.786 294 L N -0.173 120.958 121.223 -0.153 0.000 2.017 294 L HA -0.095 4.245 4.340 0.000 0.000 0.208 294 L C 2.213 178.997 176.870 -0.143 0.000 1.073 294 L CA 2.129 56.807 54.840 -0.270 0.000 0.745 294 L CB -1.604 40.145 42.059 -0.517 0.000 0.894 294 L HN -0.119 nan 8.230 nan 0.000 0.432 295 A N -1.754 121.106 122.820 0.066 0.000 1.902 295 A HA -0.209 4.111 4.320 0.000 0.000 0.217 295 A C 2.522 179.951 177.584 -0.259 0.000 1.181 295 A CA 1.900 53.923 52.037 -0.024 0.000 0.623 295 A CB -1.101 17.947 19.000 0.079 0.000 0.818 295 A HN 0.531 nan 8.150 nan 0.000 0.443 296 S N -0.428 115.195 115.700 -0.129 0.000 2.356 296 S HA -0.120 4.350 4.470 0.000 0.000 0.223 296 S C 1.932 176.437 174.600 -0.158 0.000 1.032 296 S CA 1.472 59.600 58.200 -0.120 0.000 1.005 296 S CB -0.417 62.750 63.200 -0.055 0.000 0.867 296 S HN 0.387 nan 8.310 nan 0.000 0.449 297 I N 2.226 122.702 120.570 -0.157 0.000 2.179 297 I HA -0.101 4.069 4.170 0.000 0.000 0.242 297 I C 2.895 178.896 176.117 -0.194 0.000 1.088 297 I CA 1.408 62.615 61.300 -0.154 0.000 1.357 297 I CB -2.053 35.856 38.000 -0.151 0.000 1.051 297 I HN 0.357 nan 8.210 nan 0.000 0.409 298 A N 1.127 123.790 122.820 -0.262 0.000 1.917 298 A HA -0.176 4.144 4.320 0.000 0.000 0.219 298 A C 2.593 179.992 177.584 -0.307 0.000 1.182 298 A CA 2.454 54.312 52.037 -0.299 0.000 0.633 298 A CB -0.854 17.933 19.000 -0.354 0.000 0.819 298 A HN 0.443 nan 8.150 nan 0.000 0.448 299 A N -0.521 122.051 122.820 -0.414 0.000 1.855 299 A HA -0.080 4.240 4.320 0.000 0.000 0.215 299 A C 2.512 180.032 177.584 -0.108 0.000 1.191 299 A CA 2.672 54.572 52.037 -0.228 0.000 0.613 299 A CB -1.474 17.412 19.000 -0.190 0.000 0.829 299 A HN 0.836 nan 8.150 nan 0.000 0.442 300 T N -1.899 112.584 114.554 -0.120 0.000 2.788 300 T HA -0.117 4.233 4.350 0.000 0.000 0.268 300 T C 1.398 176.052 174.700 -0.077 0.000 1.044 300 T CA 1.558 63.606 62.100 -0.087 0.000 1.139 300 T CB -0.505 68.312 68.868 -0.085 0.000 0.867 300 T HN 0.438 nan 8.240 nan 0.000 0.454 301 N N 0.899 119.543 118.700 -0.093 0.000 2.336 301 N HA 0.062 4.802 4.740 0.000 0.000 0.189 301 N C -0.300 175.164 175.510 -0.077 0.000 1.113 301 N CA 0.118 53.117 53.050 -0.085 0.000 0.858 301 N CB 0.147 38.575 38.487 -0.099 0.000 0.970 301 N HN 0.290 nan 8.380 nan 0.000 0.471 302 K N 0.789 121.147 120.400 -0.070 0.000 3.244 302 K HA -0.152 4.168 4.320 0.000 0.000 0.270 302 K C 0.805 177.372 176.600 -0.054 0.000 1.016 302 K CA 0.215 56.478 56.287 -0.040 0.000 0.754 302 K CB -1.966 30.520 32.500 -0.023 0.000 1.326 302 K HN 0.349 nan 8.250 nan 0.000 0.465 303 L N -1.553 119.616 121.223 -0.090 0.000 2.418 303 L HA -0.022 4.318 4.340 0.000 0.000 0.218 303 L C 1.372 178.188 176.870 -0.090 0.000 1.125 303 L CA 0.925 55.695 54.840 -0.117 0.000 0.835 303 L CB -0.021 41.928 42.059 -0.184 0.000 0.953 303 L HN 0.616 nan 8.230 nan 0.000 0.454 304 C N -4.625 114.664 119.300 -0.018 0.000 3.321 304 C HA 0.330 4.790 4.460 0.000 0.000 0.329 304 C C 0.999 176.060 174.990 0.117 0.000 1.394 304 C CA -0.833 58.213 59.018 0.047 0.000 1.291 304 C CB 1.972 29.750 27.740 0.064 0.000 1.606 304 C HN 0.060 nan 8.230 nan 0.000 0.463 305 Q N 0.956 120.809 119.800 0.088 0.000 2.250 305 Q HA 0.221 4.561 4.340 0.000 0.000 0.200 305 Q C 0.864 176.878 176.000 0.024 0.000 0.941 305 Q CA 1.633 57.467 55.803 0.052 0.000 0.872 305 Q CB 0.515 29.264 28.738 0.019 0.000 0.965 305 Q HN 1.121 nan 8.270 nan 0.000 0.480 306 S N -1.016 114.735 115.700 0.084 0.000 2.611 306 S HA 0.617 5.087 4.470 0.000 0.000 0.270 306 S C -1.172 173.566 174.600 0.230 0.000 1.131 306 S CA -1.007 57.226 58.200 0.055 0.000 0.826 306 S CB 1.086 64.264 63.200 -0.038 0.000 1.095 306 S HN 0.188 nan 8.310 nan 0.000 0.461 307 F N -0.712 119.334 119.950 0.160 0.000 2.693 307 F HA 0.856 5.383 4.527 0.000 0.000 0.309 307 F C -1.887 174.082 175.800 0.281 0.000 1.129 307 F CA -0.816 57.315 58.000 0.219 0.000 0.948 307 F CB 1.192 40.288 39.000 0.160 0.000 1.315 307 F HN 0.936 nan 8.300 nan 0.000 0.447 308 Q N 0.795 121.000 119.800 0.675 0.000 2.320 308 Q HA 0.593 4.933 4.340 0.000 0.000 0.272 308 Q C -1.361 175.013 176.000 0.624 0.000 1.023 308 Q CA -1.032 55.108 55.803 0.560 0.000 0.855 308 Q CB 2.175 31.180 28.738 0.444 0.000 1.367 308 Q HN 0.859 nan 8.270 nan 0.000 0.406 309 T N -0.459 114.399 114.554 0.507 0.000 2.847 309 T HA 0.807 5.157 4.350 0.000 0.000 0.279 309 T C -0.209 174.704 174.700 0.355 0.000 0.984 309 T CA -0.459 61.841 62.100 0.334 0.000 0.988 309 T CB 0.424 69.473 68.868 0.303 0.000 1.040 309 T HN 0.618 nan 8.240 nan 0.000 0.528 310 F N -1.691 118.433 119.950 0.290 0.000 2.693 310 F HA 0.750 5.277 4.527 0.000 0.000 0.309 310 F C -1.392 174.470 175.800 0.104 0.000 1.129 310 F CA -1.568 56.539 58.000 0.180 0.000 0.948 310 F CB 1.416 40.541 39.000 0.209 0.000 1.315 310 F HN 0.579 nan 8.300 nan 0.000 0.447 311 N N 2.020 120.906 118.700 0.310 0.000 2.675 311 N HA 0.418 5.158 4.740 0.000 0.000 0.254 311 N C -1.921 173.581 175.510 -0.013 0.000 1.224 311 N CA -0.279 52.832 53.050 0.102 0.000 0.777 311 N CB 0.678 39.147 38.487 -0.030 0.000 1.256 311 N HN 0.736 nan 8.380 nan 0.000 0.531 312 I N 2.225 122.810 120.570 0.025 0.000 2.337 312 I HA 0.286 4.456 4.170 0.000 0.000 0.291 312 I C 0.014 175.813 176.117 -0.531 0.000 1.046 312 I CA -0.535 60.618 61.300 -0.244 0.000 1.324 312 I CB 0.566 38.495 38.000 -0.118 0.000 1.409 312 I HN 0.320 nan 8.210 nan 0.000 0.494 313 C N 6.152 124.894 119.300 -0.930 0.000 2.366 313 C HA 0.654 5.114 4.460 0.000 0.000 0.345 313 C C -0.162 173.926 174.990 -1.503 0.000 1.209 313 C CA -0.469 57.813 59.018 -1.226 0.000 2.050 313 C CB 0.598 27.338 27.740 -1.666 0.000 2.359 313 C HN 0.546 nan 8.230 nan 0.000 0.527 314 Y N -0.347 119.648 120.300 -0.509 0.000 2.790 314 Y HA 0.571 5.121 4.550 0.000 0.000 0.323 314 Y C 1.146 177.090 175.900 0.075 0.000 1.230 314 Y CA -0.282 57.733 58.100 -0.141 0.000 1.121 314 Y CB 0.346 38.738 38.460 -0.113 0.000 1.328 314 Y HN 0.653 nan 8.280 nan 0.000 0.514 315 A N -0.020 123.043 122.820 0.404 0.000 1.859 315 A HA -0.181 4.139 4.320 0.000 0.000 0.218 315 A C 0.983 178.717 177.584 0.250 0.000 1.209 315 A CA 2.629 54.877 52.037 0.351 0.000 0.639 315 A CB -0.557 18.571 19.000 0.212 0.000 0.835 315 A HN 0.747 nan 8.150 nan 0.000 0.450 316 D N -1.709 118.796 120.400 0.175 0.000 2.623 316 D HA 0.288 4.928 4.640 0.000 0.000 0.252 316 D C -0.103 176.285 176.300 0.147 0.000 1.294 316 D CA 0.467 54.560 54.000 0.156 0.000 0.824 316 D CB 0.758 41.635 40.800 0.128 0.000 1.070 316 D HN 0.375 nan 8.370 nan 0.000 0.487 317 T N -1.641 113.004 114.554 0.150 0.000 2.658 317 T HA 0.621 4.971 4.350 0.000 0.000 0.305 317 T C -1.194 173.616 174.700 0.183 0.000 1.551 317 T CA -0.151 62.061 62.100 0.187 0.000 0.985 317 T CB 1.657 70.691 68.868 0.277 0.000 1.731 317 T HN 0.178 nan 8.240 nan 0.000 0.486 318 G N 0.043 109.022 108.800 0.297 0.000 2.322 318 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 318 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 318 G C -2.372 172.697 174.900 0.281 0.000 1.369 318 G CA -0.751 44.483 45.100 0.223 0.000 0.821 318 G HN 0.789 nan 8.290 nan 0.000 0.536 319 L N 0.535 121.885 121.223 0.212 0.000 2.319 319 L HA 0.609 4.949 4.340 0.000 0.000 0.281 319 L C -0.852 176.182 176.870 0.272 0.000 1.005 319 L CA -0.804 54.202 54.840 0.276 0.000 0.828 319 L CB 1.717 43.983 42.059 0.345 0.000 1.227 319 L HN 0.447 nan 8.230 nan 0.000 0.415 320 L N 3.562 124.810 121.223 0.041 0.000 2.298 320 L HA 0.952 5.292 4.340 0.000 0.000 0.284 320 L C 0.057 176.780 176.870 -0.245 0.000 1.013 320 L CA 0.463 55.209 54.840 -0.158 0.000 0.824 320 L CB 1.132 42.925 42.059 -0.444 0.000 1.221 320 L HN 0.669 nan 8.230 nan 0.000 0.418 321 G N 2.986 111.469 108.800 -0.528 0.000 2.485 321 G HA2 0.734 4.694 3.960 0.000 0.000 0.182 321 G HA3 0.734 4.694 3.960 0.000 0.000 0.182 321 G C -1.853 172.626 174.900 -0.702 0.000 1.172 321 G CA 0.050 44.892 45.100 -0.429 0.000 0.996 321 G HN 1.029 nan 8.290 nan 0.000 0.496 322 A N -0.882 121.740 122.820 -0.330 0.000 2.609 322 A HA 0.813 5.133 4.320 0.000 0.000 0.291 322 A C -1.494 176.396 177.584 0.510 0.000 1.096 322 A CA -0.281 51.812 52.037 0.092 0.000 0.684 322 A CB 1.657 20.801 19.000 0.240 0.000 1.282 322 A HN 1.456 nan 8.150 nan 0.000 0.412 323 H N 0.338 119.739 119.070 0.552 0.000 2.717 323 H HA 0.751 5.307 4.556 0.000 0.000 0.366 323 H C -1.942 173.622 175.328 0.394 0.000 1.132 323 H CA -0.590 55.686 56.048 0.380 0.000 1.180 323 H CB 1.593 31.662 29.762 0.512 0.000 1.678 323 H HN 0.873 nan 8.280 nan 0.000 0.537 324 F N 1.777 121.464 119.950 -0.438 0.000 2.645 324 F HA 0.613 5.140 4.527 0.000 0.000 0.310 324 F C -2.075 173.405 175.800 -0.532 0.000 1.102 324 F CA -1.020 56.782 58.000 -0.329 0.000 0.952 324 F CB 0.961 39.917 39.000 -0.074 0.000 1.326 324 F HN 0.139 nan 8.300 nan 0.000 0.456 325 V N 2.093 121.958 119.914 -0.082 0.000 2.483 325 V HA 0.696 4.816 4.120 0.000 0.000 0.297 325 V C -0.291 175.818 176.094 0.026 0.000 1.027 325 V CA -0.539 61.617 62.300 -0.240 0.000 0.855 325 V CB 1.012 32.615 31.823 -0.367 0.000 0.995 325 V HN 1.326 nan 8.190 nan 0.000 0.424 326 C N 1.268 120.607 119.300 0.066 0.000 3.332 326 C HA 0.744 5.204 4.460 0.000 0.000 0.329 326 C C -0.407 174.629 174.990 0.077 0.000 1.434 326 C CA -0.995 58.073 59.018 0.083 0.000 1.314 326 C CB 1.218 29.020 27.740 0.104 0.000 1.664 326 C HN 0.845 nan 8.230 nan 0.000 0.457 327 D N -0.529 119.908 120.400 0.062 0.000 2.400 327 D HA 0.202 4.842 4.640 0.000 0.000 0.238 327 D C 1.460 177.821 176.300 0.101 0.000 1.157 327 D CA 0.691 54.744 54.000 0.089 0.000 0.889 327 D CB 0.619 41.447 40.800 0.047 0.000 1.199 327 D HN 0.862 nan 8.370 nan 0.000 0.436 328 H N 1.497 120.576 119.070 0.014 0.000 2.489 328 H HA -0.099 4.457 4.556 0.000 0.000 0.295 328 H C 1.081 176.417 175.328 0.013 0.000 1.082 328 H CA 0.999 57.057 56.048 0.017 0.000 1.295 328 H CB 0.009 29.777 29.762 0.009 0.000 1.380 328 H HN 0.290 nan 8.280 nan 0.000 0.548 329 M N 0.627 119.936 119.600 -0.485 0.000 2.495 329 M HA 0.156 4.636 4.480 0.000 0.000 0.237 329 M C 0.879 177.072 176.300 -0.180 0.000 1.131 329 M CA 0.330 55.402 55.300 -0.381 0.000 1.032 329 M CB 0.194 32.528 32.600 -0.442 0.000 1.513 329 M HN 0.297 nan 8.290 nan 0.000 0.488 330 S N -0.312 115.321 115.700 -0.112 0.000 2.559 330 S HA 0.278 4.748 4.470 0.000 0.000 0.226 330 S C 1.744 176.299 174.600 -0.075 0.000 1.000 330 S CA -0.248 57.894 58.200 -0.096 0.000 0.948 330 S CB 0.436 63.583 63.200 -0.089 0.000 0.870 330 S HN 0.366 nan 8.310 nan 0.000 0.497 331 I N 2.108 122.682 120.570 0.006 0.000 2.163 331 I HA -0.249 3.921 4.170 0.000 0.000 0.243 331 I C 2.403 178.537 176.117 0.028 0.000 1.085 331 I CA 1.742 63.104 61.300 0.103 0.000 1.347 331 I CB -0.425 37.670 38.000 0.158 0.000 1.044 331 I HN 0.243 nan 8.210 nan 0.000 0.408 332 D N 0.987 121.382 120.400 -0.010 0.000 2.117 332 D HA -0.215 4.425 4.640 0.000 0.000 0.197 332 D C 1.787 178.053 176.300 -0.057 0.000 0.987 332 D CA 1.434 55.419 54.000 -0.025 0.000 0.829 332 D CB 0.042 40.815 40.800 -0.045 0.000 0.961 332 D HN 0.226 nan 8.370 nan 0.000 0.460 333 D N -0.506 119.829 120.400 -0.109 0.000 2.097 333 D HA -0.135 4.505 4.640 0.000 0.000 0.197 333 D C 2.070 178.276 176.300 -0.157 0.000 0.984 333 D CA 0.621 54.547 54.000 -0.123 0.000 0.826 333 D CB -0.178 40.529 40.800 -0.155 0.000 0.973 333 D HN 0.248 nan 8.370 nan 0.000 0.460 334 M N 0.176 119.591 119.600 -0.308 0.000 2.065 334 M HA -0.149 4.331 4.480 0.000 0.000 0.259 334 M C 2.229 178.198 176.300 -0.551 0.000 1.069 334 M CA 1.079 56.016 55.300 -0.604 0.000 1.110 334 M CB -0.855 31.040 32.600 -1.175 0.000 1.328 334 M HN 0.059 nan 8.290 nan 0.000 0.405 335 M N -0.404 119.002 119.600 -0.323 0.000 2.108 335 M HA -0.206 4.274 4.480 0.000 0.000 0.261 335 M C 1.964 178.145 176.300 -0.198 0.000 1.066 335 M CA 1.641 56.843 55.300 -0.163 0.000 1.107 335 M CB -0.898 31.713 32.600 0.017 0.000 1.356 335 M HN 0.207 nan 8.290 nan 0.000 0.406 336 F N -0.409 119.387 119.950 -0.256 0.000 2.069 336 F HA -0.184 4.343 4.527 0.000 0.000 0.298 336 F C 1.838 177.467 175.800 -0.284 0.000 1.113 336 F CA 1.982 59.841 58.000 -0.234 0.000 1.214 336 F CB -0.589 38.296 39.000 -0.191 0.000 0.978 336 F HN -0.016 nan 8.300 nan 0.000 0.474 337 V N 0.504 120.273 119.914 -0.242 0.000 2.427 337 V HA -0.237 3.883 4.120 0.000 0.000 0.248 337 V C 2.294 178.060 176.094 -0.547 0.000 1.051 337 V CA 1.554 63.627 62.300 -0.379 0.000 1.048 337 V CB -0.823 30.846 31.823 -0.257 0.000 0.666 337 V HN 0.473 nan 8.190 nan 0.000 0.456 338 L N 0.285 121.132 121.223 -0.626 0.000 1.994 338 L HA -0.216 4.124 4.340 0.000 0.000 0.208 338 L C 2.459 178.705 176.870 -1.041 0.000 1.071 338 L CA 2.036 56.360 54.840 -0.860 0.000 0.745 338 L CB -0.753 40.792 42.059 -0.857 0.000 0.892 338 L HN 0.308 nan 8.230 nan 0.000 0.431 339 Q N -0.643 118.670 119.800 -0.811 0.000 2.167 339 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 339 Q C 2.075 177.808 176.000 -0.446 0.000 0.970 339 Q CA 1.189 56.642 55.803 -0.584 0.000 0.855 339 Q CB -0.503 28.032 28.738 -0.338 0.000 0.911 339 Q HN 0.737 nan 8.270 nan 0.000 0.438 340 G N 0.513 108.980 108.800 -0.556 0.000 2.432 340 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 340 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 340 G C 1.405 176.105 174.900 -0.333 0.000 1.135 340 G CA 0.388 45.203 45.100 -0.476 0.000 0.767 340 G HN 0.167 nan 8.290 nan 0.000 0.550 341 Q N -0.403 119.157 119.800 -0.401 0.000 2.123 341 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 341 Q C 2.417 178.304 176.000 -0.188 0.000 0.966 341 Q CA 0.727 56.348 55.803 -0.302 0.000 0.845 341 Q CB -0.313 28.203 28.738 -0.370 0.000 0.907 341 Q HN 0.653 nan 8.270 nan 0.000 0.439 342 W N 0.524 121.607 121.300 -0.361 0.000 2.355 342 W HA -0.084 4.576 4.660 0.000 0.000 0.309 342 W C 2.052 178.410 176.519 -0.268 0.000 1.206 342 W CA 0.676 57.725 57.345 -0.492 0.000 1.284 342 W CB -0.749 28.251 29.460 -0.767 0.000 1.145 342 W HN 0.181 nan 8.180 nan 0.000 0.502 343 M N -0.264 119.368 119.600 0.052 0.000 2.108 343 M HA -0.186 4.294 4.480 0.000 0.000 0.261 343 M C 2.081 178.405 176.300 0.040 0.000 1.066 343 M CA 1.492 56.840 55.300 0.079 0.000 1.107 343 M CB -1.662 30.955 32.600 0.028 0.000 1.356 343 M HN 0.064 nan 8.290 nan 0.000 0.406 344 R N 0.355 120.841 120.500 -0.023 0.000 2.096 344 R HA -0.086 4.254 4.340 0.000 0.000 0.235 344 R C 2.178 178.478 176.300 0.000 0.000 1.127 344 R CA 1.043 57.128 56.100 -0.025 0.000 0.968 344 R CB -0.130 30.134 30.300 -0.060 0.000 0.861 344 R HN 0.344 nan 8.270 nan 0.000 0.440 345 L N -0.262 120.969 121.223 0.013 0.000 2.093 345 L HA -0.217 4.123 4.340 0.000 0.000 0.208 345 L C 2.619 179.522 176.870 0.054 0.000 1.085 345 L CA 0.905 55.768 54.840 0.038 0.000 0.755 345 L CB -0.373 41.721 42.059 0.059 0.000 0.904 345 L HN 0.380 nan 8.230 nan 0.000 0.435 346 C N -0.441 118.904 119.300 0.074 0.000 2.429 346 C HA -0.155 4.305 4.460 0.000 0.000 0.277 346 C C 2.947 177.936 174.990 -0.002 0.000 1.262 346 C CA 1.688 60.749 59.018 0.072 0.000 1.733 346 C CB -0.902 26.920 27.740 0.136 0.000 2.010 346 C HN 0.676 nan 8.230 nan 0.000 0.483 347 T N -3.531 111.018 114.554 -0.009 0.000 3.015 347 T HA 0.087 4.437 4.350 0.000 0.000 0.250 347 T C 1.036 175.724 174.700 -0.019 0.000 1.057 347 T CA 0.998 63.076 62.100 -0.038 0.000 1.066 347 T CB -0.018 68.827 68.868 -0.038 0.000 0.959 347 T HN 0.342 nan 8.240 nan 0.000 0.488 348 S N 0.799 116.495 115.700 -0.006 0.000 3.031 348 S HA 0.652 5.122 4.470 0.000 0.000 0.253 348 S C 0.515 175.116 174.600 0.001 0.000 0.996 348 S CA -0.458 57.739 58.200 -0.005 0.000 1.098 348 S CB 0.468 63.663 63.200 -0.009 0.000 1.042 348 S HN 0.798 nan 8.310 nan 0.000 0.593 349 A N 2.722 125.548 122.820 0.010 0.000 2.565 349 A HA 0.438 4.758 4.320 0.000 0.000 0.237 349 A C 0.901 178.492 177.584 0.012 0.000 1.053 349 A CA 0.353 52.400 52.037 0.016 0.000 0.755 349 A CB -0.124 18.894 19.000 0.030 0.000 0.980 349 A HN 0.448 nan 8.150 nan 0.000 0.506 350 T N -0.094 114.467 114.554 0.011 0.000 2.943 350 T HA 0.442 4.792 4.350 0.000 0.000 0.284 350 T C 0.717 175.426 174.700 0.014 0.000 1.015 350 T CA -0.555 61.550 62.100 0.009 0.000 1.042 350 T CB 1.198 70.069 68.868 0.005 0.000 1.055 350 T HN 0.586 nan 8.240 nan 0.000 0.500 351 E N 1.294 121.501 120.200 0.012 0.000 2.085 351 E HA -0.151 4.199 4.350 0.000 0.000 0.194 351 E C 2.472 179.081 176.600 0.014 0.000 0.994 351 E CA 1.824 58.233 56.400 0.015 0.000 0.801 351 E CB -0.662 29.046 29.700 0.012 0.000 0.743 351 E HN 0.870 nan 8.360 nan 0.000 0.453 352 S N 1.260 116.967 115.700 0.010 0.000 2.382 352 S HA -0.194 4.276 4.470 0.000 0.000 0.228 352 S C 1.954 176.562 174.600 0.012 0.000 1.027 352 S CA 1.441 59.647 58.200 0.009 0.000 0.991 352 S CB -0.392 62.811 63.200 0.005 0.000 0.823 352 S HN 0.472 nan 8.310 nan 0.000 0.469 353 E N 0.923 121.132 120.200 0.014 0.000 2.208 353 E HA -0.033 4.317 4.350 0.000 0.000 0.193 353 E C 1.856 178.471 176.600 0.026 0.000 0.988 353 E CA 1.038 57.449 56.400 0.018 0.000 0.828 353 E CB -0.472 29.238 29.700 0.016 0.000 0.763 353 E HN 0.445 nan 8.360 nan 0.000 0.478 354 V N 1.343 121.273 119.914 0.027 0.000 2.453 354 V HA -0.195 3.925 4.120 0.000 0.000 0.247 354 V C 2.324 178.437 176.094 0.031 0.000 1.048 354 V CA 1.358 63.679 62.300 0.034 0.000 1.049 354 V CB -0.364 31.480 31.823 0.036 0.000 0.672 354 V HN 0.266 nan 8.190 nan 0.000 0.457 355 L N 0.572 121.809 121.223 0.024 0.000 2.083 355 L HA -0.128 4.212 4.340 0.000 0.000 0.209 355 L C 2.506 179.384 176.870 0.014 0.000 1.083 355 L CA 2.025 56.876 54.840 0.018 0.000 0.752 355 L CB -0.799 41.267 42.059 0.012 0.000 0.899 355 L HN 0.214 nan 8.230 nan 0.000 0.433 356 R N -0.678 119.831 120.500 0.016 0.000 2.081 356 R HA -0.125 4.215 4.340 0.000 0.000 0.235 356 R C 2.172 178.486 176.300 0.024 0.000 1.131 356 R CA 1.437 57.546 56.100 0.015 0.000 0.960 356 R CB -0.778 29.532 30.300 0.017 0.000 0.856 356 R HN 0.534 nan 8.270 nan 0.000 0.436 357 G N 0.772 109.593 108.800 0.035 0.000 2.418 357 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 357 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 357 G C 1.234 176.159 174.900 0.042 0.000 1.158 357 G CA 0.757 45.885 45.100 0.047 0.000 0.771 357 G HN 0.317 nan 8.290 nan 0.000 0.545 358 K N 0.312 120.734 120.400 0.036 0.000 2.057 358 K HA -0.058 4.262 4.320 0.000 0.000 0.207 358 K C 2.361 178.971 176.600 0.016 0.000 1.049 358 K CA 1.187 57.496 56.287 0.035 0.000 0.931 358 K CB -0.101 32.421 32.500 0.038 0.000 0.714 358 K HN 0.125 nan 8.250 nan 0.000 0.440 359 N N 0.954 119.653 118.700 -0.002 0.000 2.188 359 N HA -0.097 4.643 4.740 0.000 0.000 0.184 359 N C 1.806 177.305 175.510 -0.018 0.000 1.018 359 N CA 0.950 53.980 53.050 -0.033 0.000 0.858 359 N CB -0.157 38.306 38.487 -0.040 0.000 0.989 359 N HN 0.109 nan 8.380 nan 0.000 0.426 360 L N 0.154 121.382 121.223 0.009 0.000 2.017 360 L HA -0.139 4.201 4.340 0.000 0.000 0.208 360 L C 2.204 179.089 176.870 0.025 0.000 1.073 360 L CA 0.644 55.500 54.840 0.026 0.000 0.745 360 L CB -0.368 41.722 42.059 0.053 0.000 0.894 360 L HN 0.130 nan 8.230 nan 0.000 0.432 361 L N -0.122 121.116 121.223 0.025 0.000 2.046 361 L HA -0.193 4.147 4.340 0.000 0.000 0.208 361 L C 2.677 179.550 176.870 0.005 0.000 1.077 361 L CA 1.684 56.531 54.840 0.012 0.000 0.747 361 L CB -0.484 41.586 42.059 0.018 0.000 0.896 361 L HN 0.077 nan 8.230 nan 0.000 0.432 362 R N -0.560 119.951 120.500 0.017 0.000 2.083 362 R HA -0.148 4.192 4.340 0.000 0.000 0.237 362 R C 2.188 178.507 176.300 0.033 0.000 1.137 362 R CA 1.683 57.808 56.100 0.042 0.000 0.951 362 R CB -0.544 29.747 30.300 -0.015 0.000 0.851 362 R HN 0.501 nan 8.270 nan 0.000 0.434 363 N N 0.249 118.947 118.700 -0.002 0.000 2.166 363 N HA -0.135 4.605 4.740 0.000 0.000 0.186 363 N C 1.675 177.200 175.510 0.024 0.000 1.019 363 N CA 1.356 54.410 53.050 0.007 0.000 0.856 363 N CB -0.044 38.439 38.487 -0.007 0.000 0.993 363 N HN 0.237 nan 8.380 nan 0.000 0.426 364 A N 1.293 124.123 122.820 0.017 0.000 1.898 364 A HA -0.093 4.227 4.320 0.000 0.000 0.216 364 A C 2.228 179.824 177.584 0.020 0.000 1.181 364 A CA 0.793 52.839 52.037 0.015 0.000 0.620 364 A CB -0.674 18.323 19.000 -0.005 0.000 0.819 364 A HN 0.215 nan 8.150 nan 0.000 0.442 365 L N 0.588 121.803 121.223 -0.014 0.000 1.970 365 L HA -0.156 4.184 4.340 0.000 0.000 0.212 365 L C 2.636 179.531 176.870 0.042 0.000 1.071 365 L CA 2.723 57.541 54.840 -0.038 0.000 0.751 365 L CB -0.685 41.307 42.059 -0.112 0.000 0.889 365 L HN 0.410 nan 8.230 nan 0.000 0.432 366 V N -2.181 117.774 119.914 0.067 0.000 2.358 366 V HA -0.167 3.953 4.120 0.000 0.000 0.246 366 V C 2.477 178.605 176.094 0.057 0.000 1.047 366 V CA 1.907 64.255 62.300 0.080 0.000 1.035 366 V CB -1.596 30.302 31.823 0.126 0.000 0.658 366 V HN 0.692 nan 8.190 nan 0.000 0.452 367 S N 0.017 115.751 115.700 0.056 0.000 2.447 367 S HA -0.257 4.213 4.470 0.000 0.000 0.233 367 S C 1.957 176.582 174.600 0.041 0.000 1.006 367 S CA 1.478 59.701 58.200 0.039 0.000 0.957 367 S CB -0.961 62.259 63.200 0.034 0.000 0.773 367 S HN 0.884 nan 8.310 nan 0.000 0.507 368 H N 1.698 120.757 119.070 -0.018 0.000 2.363 368 H HA 0.254 4.810 4.556 0.000 0.000 0.301 368 H C 0.840 176.155 175.328 -0.021 0.000 1.074 368 H CA 1.135 57.167 56.048 -0.025 0.000 1.354 368 H CB -0.375 29.362 29.762 -0.042 0.000 1.397 368 H HN 0.379 nan 8.280 nan 0.000 0.516 369 L N 1.913 123.054 121.223 -0.136 0.000 2.533 369 L HA 0.121 4.461 4.340 0.000 0.000 0.239 369 L C -0.520 176.283 176.870 -0.113 0.000 1.376 369 L CA -0.067 54.676 54.840 -0.161 0.000 1.240 369 L CB -0.428 41.612 42.059 -0.030 0.000 1.487 369 L HN 0.306 nan 8.230 nan 0.000 0.419 370 D N 1.494 121.806 120.400 -0.147 0.000 2.469 370 D HA 0.599 5.239 4.640 0.000 0.000 0.251 370 D C 0.056 176.303 176.300 -0.089 0.000 1.173 370 D CA 0.105 54.055 54.000 -0.084 0.000 0.882 370 D CB 1.368 42.135 40.800 -0.056 0.000 1.129 370 D HN 0.381 nan 8.370 nan 0.000 0.549 371 G N 1.844 110.605 108.800 -0.065 0.000 2.539 371 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 371 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 371 G C 0.858 175.726 174.900 -0.053 0.000 1.258 371 G CA -0.041 45.029 45.100 -0.051 0.000 0.846 371 G HN 0.593 nan 8.290 nan 0.000 0.647 372 T N -2.336 112.201 114.554 -0.027 0.000 2.867 372 T HA -0.068 4.282 4.350 0.000 0.000 0.268 372 T C 2.326 177.009 174.700 -0.028 0.000 1.057 372 T CA 2.801 64.889 62.100 -0.019 0.000 1.136 372 T CB -0.469 68.406 68.868 0.010 0.000 0.874 372 T HN 0.821 nan 8.240 nan 0.000 0.466 373 T N 2.988 117.528 114.554 -0.023 0.000 2.674 373 T HA 0.007 4.357 4.350 0.000 0.000 0.265 373 T C -0.433 174.209 174.700 -0.098 0.000 1.039 373 T CA 1.502 63.578 62.100 -0.041 0.000 1.150 373 T CB -1.316 67.556 68.868 0.005 0.000 0.864 373 T HN 0.404 nan 8.240 nan 0.000 0.427 374 P HA 0.011 nan 4.420 nan 0.000 0.217 374 P C 1.606 178.803 177.300 -0.172 0.000 1.150 374 P CA 0.525 63.500 63.100 -0.207 0.000 0.832 374 P CB -0.164 31.274 31.700 -0.436 0.000 0.787 375 V N -0.641 119.186 119.914 -0.144 0.000 2.379 375 V HA -0.248 3.872 4.120 0.000 0.000 0.245 375 V C 2.633 178.638 176.094 -0.148 0.000 1.044 375 V CA 1.888 64.120 62.300 -0.114 0.000 1.036 375 V CB -1.391 30.386 31.823 -0.078 0.000 0.664 375 V HN 0.260 nan 8.190 nan 0.000 0.453 376 C N 0.215 119.428 119.300 -0.144 0.000 2.413 376 C HA -0.211 4.249 4.460 0.000 0.000 0.276 376 C C 2.826 177.525 174.990 -0.485 0.000 1.236 376 C CA 1.928 60.826 59.018 -0.200 0.000 1.735 376 C CB -0.872 26.834 27.740 -0.057 0.000 2.031 376 C HN 0.723 nan 8.230 nan 0.000 0.474 377 E N -0.117 119.832 120.200 -0.418 0.000 2.110 377 E HA -0.273 4.077 4.350 0.000 0.000 0.193 377 E C 1.656 177.914 176.600 -0.570 0.000 0.988 377 E CA 1.808 57.841 56.400 -0.612 0.000 0.804 377 E CB -0.387 29.291 29.700 -0.035 0.000 0.745 377 E HN 0.719 nan 8.360 nan 0.000 0.458 378 D N -0.006 120.225 120.400 -0.282 0.000 2.178 378 D HA -0.116 4.524 4.640 0.000 0.000 0.202 378 D C 1.888 178.039 176.300 -0.249 0.000 0.974 378 D CA 0.848 54.744 54.000 -0.173 0.000 0.841 378 D CB -0.023 40.763 40.800 -0.023 0.000 0.953 378 D HN 0.268 nan 8.370 nan 0.000 0.478 379 I N -0.095 120.281 120.570 -0.323 0.000 2.133 379 I HA -0.070 4.100 4.170 0.000 0.000 0.238 379 I C 2.548 178.418 176.117 -0.411 0.000 1.074 379 I CA 1.232 62.360 61.300 -0.286 0.000 1.342 379 I CB -0.610 37.250 38.000 -0.233 0.000 1.053 379 I HN 0.101 nan 8.210 nan 0.000 0.404 380 G N 0.529 108.881 108.800 -0.746 0.000 2.459 380 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 380 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 380 G C 1.775 176.262 174.900 -0.688 0.000 1.183 380 G CA 0.981 45.591 45.100 -0.816 0.000 0.776 380 G HN 0.279 nan 8.290 nan 0.000 0.552 381 R N 0.131 120.114 120.500 -0.862 0.000 2.092 381 R HA 0.001 4.341 4.340 0.000 0.000 0.231 381 R C 2.684 178.652 176.300 -0.553 0.000 1.119 381 R CA 1.571 57.298 56.100 -0.621 0.000 0.970 381 R CB -0.273 29.736 30.300 -0.484 0.000 0.864 381 R HN 0.316 nan 8.270 nan 0.000 0.440 382 S N 0.927 116.398 115.700 -0.381 0.000 2.382 382 S HA -0.059 4.411 4.470 0.000 0.000 0.228 382 S C 1.736 176.226 174.600 -0.183 0.000 1.027 382 S CA 0.743 58.811 58.200 -0.220 0.000 0.991 382 S CB -0.117 63.125 63.200 0.070 0.000 0.823 382 S HN 0.255 nan 8.310 nan 0.000 0.469 383 L N 1.124 122.241 121.223 -0.177 0.000 2.083 383 L HA -0.010 4.330 4.340 0.000 0.000 0.209 383 L C 2.072 178.861 176.870 -0.136 0.000 1.083 383 L CA 1.458 56.229 54.840 -0.116 0.000 0.752 383 L CB -1.130 40.868 42.059 -0.102 0.000 0.899 383 L HN 0.367 nan 8.230 nan 0.000 0.433 384 L N -0.880 120.215 121.223 -0.214 0.000 2.131 384 L HA -0.157 4.183 4.340 0.000 0.000 0.206 384 L C 2.603 179.331 176.870 -0.237 0.000 1.087 384 L CA 1.609 56.341 54.840 -0.180 0.000 0.767 384 L CB -0.599 41.339 42.059 -0.201 0.000 0.917 384 L HN 0.388 nan 8.230 nan 0.000 0.441 385 T N -3.729 110.526 114.554 -0.498 0.000 2.939 385 T HA -0.096 4.254 4.350 0.000 0.000 0.254 385 T C 1.530 175.947 174.700 -0.472 0.000 1.041 385 T CA 0.769 62.444 62.100 -0.708 0.000 1.142 385 T CB -0.360 67.582 68.868 -1.543 0.000 0.874 385 T HN 0.169 nan 8.240 nan 0.000 0.452 386 Y N 1.290 121.517 120.300 -0.121 0.000 2.481 386 Y HA 0.532 5.082 4.550 0.000 0.000 0.258 386 Y C 2.182 178.052 175.900 -0.049 0.000 1.103 386 Y CA -0.640 57.431 58.100 -0.048 0.000 1.287 386 Y CB -0.153 38.281 38.460 -0.044 0.000 1.108 386 Y HN 0.443 nan 8.280 nan 0.000 0.529 387 G N 0.991 109.821 108.800 0.050 0.000 2.157 387 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 387 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 387 G C 0.257 175.167 174.900 0.016 0.000 0.979 387 G CA 0.243 45.355 45.100 0.020 0.000 0.650 387 G HN 0.519 nan 8.290 nan 0.000 0.529 388 R N -2.118 118.406 120.500 0.041 0.000 2.728 388 R HA 0.707 5.047 4.340 0.000 0.000 0.274 388 R C -0.970 175.346 176.300 0.027 0.000 1.030 388 R CA -1.120 54.983 56.100 0.005 0.000 0.876 388 R CB 0.731 31.016 30.300 -0.025 0.000 1.259 388 R HN 0.201 nan 8.270 nan 0.000 0.468 389 R N 1.471 121.960 120.500 -0.019 0.000 2.265 389 R HA 0.442 4.782 4.340 0.000 0.000 0.319 389 R C -0.695 175.564 176.300 -0.068 0.000 1.006 389 R CA -0.340 55.757 56.100 -0.005 0.000 0.880 389 R CB 0.784 31.067 30.300 -0.028 0.000 1.077 389 R HN 0.621 nan 8.270 nan 0.000 0.454 390 I N 7.957 128.466 120.570 -0.101 0.000 2.312 390 I HA 0.279 4.449 4.170 0.000 0.000 0.291 390 I C -1.650 174.327 176.117 -0.233 0.000 1.031 390 I CA -2.106 58.977 61.300 -0.361 0.000 1.293 390 I CB 1.385 38.860 38.000 -0.875 0.000 1.403 390 I HN 0.536 nan 8.210 nan 0.000 0.484 391 P HA 0.108 nan 4.420 nan 0.000 0.274 391 P C 0.882 178.176 177.300 -0.011 0.000 1.231 391 P CA -0.338 62.717 63.100 -0.074 0.000 0.790 391 P CB 1.313 32.959 31.700 -0.091 0.000 0.951 392 L N 1.712 123.012 121.223 0.128 0.000 2.081 392 L HA -0.265 4.075 4.340 0.000 0.000 0.212 392 L C 2.582 179.513 176.870 0.101 0.000 1.080 392 L CA 2.188 57.157 54.840 0.214 0.000 0.754 392 L CB -1.153 40.975 42.059 0.116 0.000 0.893 392 L HN 0.433 nan 8.230 nan 0.000 0.433 393 A N -0.435 122.380 122.820 -0.010 0.000 1.972 393 A HA -0.251 4.069 4.320 0.000 0.000 0.219 393 A C 2.289 179.846 177.584 -0.045 0.000 1.169 393 A CA 1.858 53.867 52.037 -0.047 0.000 0.635 393 A CB -0.416 18.541 19.000 -0.071 0.000 0.810 393 A HN 0.510 nan 8.150 nan 0.000 0.446 394 E N -1.386 118.747 120.200 -0.112 0.000 2.076 394 E HA -0.174 4.176 4.350 0.000 0.000 0.190 394 E C 1.763 178.277 176.600 -0.143 0.000 0.979 394 E CA 0.750 57.033 56.400 -0.195 0.000 0.807 394 E CB -0.198 29.282 29.700 -0.368 0.000 0.761 394 E HN 0.808 nan 8.360 nan 0.000 0.454 395 W N 1.140 122.422 121.300 -0.031 0.000 2.358 395 W HA -0.178 4.482 4.660 0.000 0.000 0.303 395 W C 2.398 178.931 176.519 0.023 0.000 1.208 395 W CA 0.839 58.180 57.345 -0.007 0.000 1.274 395 W CB -0.064 29.402 29.460 0.009 0.000 1.138 395 W HN 0.203 nan 8.180 nan 0.000 0.515 396 E N 0.462 120.813 120.200 0.252 0.000 2.058 396 E HA -0.184 4.166 4.350 0.000 0.000 0.194 396 E C 2.006 178.687 176.600 0.135 0.000 0.997 396 E CA 2.257 58.775 56.400 0.196 0.000 0.801 396 E CB -0.629 29.148 29.700 0.127 0.000 0.746 396 E HN -0.009 nan 8.360 nan 0.000 0.450 397 S N 0.153 115.897 115.700 0.073 0.000 2.368 397 S HA -0.123 4.347 4.470 0.000 0.000 0.225 397 S C 1.954 176.588 174.600 0.058 0.000 1.030 397 S CA 1.307 59.532 58.200 0.043 0.000 0.999 397 S CB -0.264 62.933 63.200 -0.005 0.000 0.844 397 S HN 0.282 nan 8.310 nan 0.000 0.459 398 R N 0.507 121.051 120.500 0.073 0.000 2.075 398 R HA 0.066 4.406 4.340 0.000 0.000 0.232 398 R C 2.187 178.563 176.300 0.127 0.000 1.126 398 R CA 1.233 57.390 56.100 0.095 0.000 0.963 398 R CB -0.415 29.962 30.300 0.128 0.000 0.858 398 R HN 0.396 nan 8.270 nan 0.000 0.435 399 I N 0.406 121.071 120.570 0.158 0.000 2.202 399 I HA -0.215 3.955 4.170 0.000 0.000 0.242 399 I C 2.592 178.771 176.117 0.103 0.000 1.091 399 I CA 1.098 62.480 61.300 0.137 0.000 1.368 399 I CB -0.455 37.637 38.000 0.152 0.000 1.058 399 I HN 0.172 nan 8.210 nan 0.000 0.410 400 A N 1.358 124.240 122.820 0.102 0.000 1.948 400 A HA -0.267 4.053 4.320 0.000 0.000 0.220 400 A C 2.169 179.791 177.584 0.063 0.000 1.177 400 A CA 2.184 54.269 52.037 0.081 0.000 0.636 400 A CB -0.840 18.208 19.000 0.081 0.000 0.815 400 A HN 0.695 nan 8.150 nan 0.000 0.449 401 E N -0.424 119.813 120.200 0.062 0.000 2.482 401 E HA 0.106 4.456 4.350 0.000 0.000 0.196 401 E C -0.201 176.431 176.600 0.054 0.000 1.047 401 E CA 0.240 56.670 56.400 0.051 0.000 0.869 401 E CB -0.281 29.445 29.700 0.044 0.000 0.836 401 E HN 0.259 nan 8.360 nan 0.000 0.520 402 V N 3.451 123.402 119.914 0.062 0.000 2.530 402 V HA 0.111 4.231 4.120 0.000 0.000 0.282 402 V C -0.064 176.061 176.094 0.052 0.000 1.048 402 V CA -0.062 62.275 62.300 0.062 0.000 0.997 402 V CB 0.885 32.750 31.823 0.071 0.000 0.987 402 V HN 0.380 nan 8.190 nan 0.000 0.477 403 D N 4.010 124.438 120.400 0.046 0.000 2.781 403 D HA 0.536 5.176 4.640 0.000 0.000 0.295 403 D C 0.818 177.140 176.300 0.037 0.000 1.143 403 D CA -0.095 53.928 54.000 0.038 0.000 1.076 403 D CB 1.461 42.280 40.800 0.031 0.000 1.444 403 D HN 0.394 nan 8.370 nan 0.000 0.567 404 A N -0.161 122.677 122.820 0.030 0.000 1.908 404 A HA -0.203 4.117 4.320 0.000 0.000 0.218 404 A C 2.149 179.750 177.584 0.028 0.000 1.181 404 A CA 2.107 54.161 52.037 0.028 0.000 0.627 404 A CB -0.781 18.232 19.000 0.020 0.000 0.818 404 A HN 0.581 nan 8.150 nan 0.000 0.445 405 R N -0.331 120.184 120.500 0.024 0.000 2.083 405 R HA -0.118 4.222 4.340 0.000 0.000 0.237 405 R C 1.970 178.288 176.300 0.031 0.000 1.137 405 R CA 1.962 58.075 56.100 0.021 0.000 0.951 405 R CB -0.490 29.821 30.300 0.018 0.000 0.851 405 R HN 0.318 nan 8.270 nan 0.000 0.434 406 V N 0.457 120.395 119.914 0.039 0.000 2.343 406 V HA -0.219 3.901 4.120 0.000 0.000 0.247 406 V C 2.418 178.550 176.094 0.064 0.000 1.051 406 V CA 1.585 63.917 62.300 0.052 0.000 1.036 406 V CB -0.231 31.626 31.823 0.057 0.000 0.654 406 V HN 0.203 nan 8.190 nan 0.000 0.451 407 V N -0.202 119.750 119.914 0.062 0.000 2.343 407 V HA -0.248 3.872 4.120 0.000 0.000 0.247 407 V C 2.592 178.734 176.094 0.080 0.000 1.051 407 V CA 2.048 64.394 62.300 0.075 0.000 1.036 407 V CB -0.730 31.134 31.823 0.069 0.000 0.654 407 V HN 0.483 nan 8.190 nan 0.000 0.451 408 R N -0.090 120.443 120.500 0.056 0.000 2.073 408 R HA -0.169 4.171 4.340 0.000 0.000 0.234 408 R C 2.314 178.640 176.300 0.044 0.000 1.134 408 R CA 1.827 57.953 56.100 0.044 0.000 0.952 408 R CB -0.338 29.971 30.300 0.015 0.000 0.850 408 R HN 0.628 nan 8.270 nan 0.000 0.433 409 E N 0.172 120.394 120.200 0.037 0.000 2.072 409 E HA -0.139 4.211 4.350 0.000 0.000 0.191 409 E C 2.090 178.723 176.600 0.054 0.000 0.985 409 E CA 1.351 57.769 56.400 0.028 0.000 0.801 409 E CB -0.008 29.706 29.700 0.023 0.000 0.750 409 E HN 0.110 nan 8.360 nan 0.000 0.452 410 V N 0.964 120.935 119.914 0.095 0.000 2.358 410 V HA -0.256 3.864 4.120 0.000 0.000 0.246 410 V C 2.447 178.672 176.094 0.217 0.000 1.047 410 V CA 1.303 63.699 62.300 0.160 0.000 1.035 410 V CB -0.404 31.515 31.823 0.161 0.000 0.658 410 V HN 0.439 nan 8.190 nan 0.000 0.452 411 C N -0.277 119.142 119.300 0.198 0.000 2.429 411 C HA -0.130 4.330 4.460 0.000 0.000 0.277 411 C C 3.177 178.336 174.990 0.281 0.000 1.262 411 C CA 1.461 60.662 59.018 0.306 0.000 1.733 411 C CB -0.982 26.935 27.740 0.295 0.000 2.010 411 C HN 0.596 nan 8.230 nan 0.000 0.483 412 S N 0.341 116.141 115.700 0.167 0.000 2.370 412 S HA -0.239 4.231 4.470 0.000 0.000 0.226 412 S C 1.895 176.552 174.600 0.095 0.000 1.033 412 S CA 1.721 60.005 58.200 0.141 0.000 1.011 412 S CB -0.365 62.836 63.200 0.001 0.000 0.852 412 S HN 0.719 nan 8.310 nan 0.000 0.457 413 K N -0.124 120.261 120.400 -0.026 0.000 2.057 413 K HA -0.144 4.176 4.320 0.000 0.000 0.207 413 K C 1.552 177.898 176.600 -0.423 0.000 1.049 413 K CA 1.524 57.662 56.287 -0.248 0.000 0.931 413 K CB -0.185 32.082 32.500 -0.388 0.000 0.714 413 K HN 0.425 nan 8.250 nan 0.000 0.440 414 Y N -1.526 118.671 120.300 -0.171 0.000 2.479 414 Y HA 0.085 4.635 4.550 0.000 0.000 0.283 414 Y C 1.584 177.231 175.900 -0.422 0.000 1.109 414 Y CA 0.339 58.219 58.100 -0.367 0.000 1.239 414 Y CB 0.210 38.329 38.460 -0.569 0.000 1.108 414 Y HN -0.023 nan 8.280 nan 0.000 0.548 415 F N -2.390 117.537 119.950 -0.038 0.000 2.383 415 F HA 0.086 4.613 4.527 0.000 0.000 0.287 415 F C 0.581 176.365 175.800 -0.026 0.000 1.069 415 F CA -0.609 57.310 58.000 -0.134 0.000 1.402 415 F CB -0.802 38.074 39.000 -0.206 0.000 1.116 415 F HN -0.206 nan 8.300 nan 0.000 0.549 416 Y N 2.906 123.299 120.300 0.156 0.000 2.770 416 Y HA 0.046 4.596 4.550 0.000 0.000 0.342 416 Y C 0.712 176.671 175.900 0.097 0.000 1.221 416 Y CA -0.262 57.909 58.100 0.118 0.000 1.560 416 Y CB -0.648 37.862 38.460 0.083 0.000 1.213 416 Y HN 0.209 nan 8.280 nan 0.000 0.525 417 D N 2.901 123.041 120.400 -0.432 0.000 2.689 417 D HA -0.217 4.423 4.640 0.000 0.000 0.237 417 D C -1.119 175.160 176.300 -0.035 0.000 1.148 417 D CA 0.790 54.673 54.000 -0.195 0.000 0.656 417 D CB -0.516 40.134 40.800 -0.250 0.000 1.050 417 D HN 0.554 nan 8.370 nan 0.000 0.426 418 Q N -0.345 119.447 119.800 -0.013 0.000 2.345 418 Q HA 0.457 4.797 4.340 0.000 0.000 0.268 418 Q C -0.153 175.876 176.000 0.050 0.000 1.054 418 Q CA -0.542 55.262 55.803 0.000 0.000 0.835 418 Q CB 1.902 30.609 28.738 -0.053 0.000 1.339 418 Q HN 0.285 nan 8.270 nan 0.000 0.447 419 C N 4.261 123.623 119.300 0.103 0.000 2.499 419 C HA 0.416 4.876 4.460 0.000 0.000 0.386 419 C C -1.546 173.615 174.990 0.284 0.000 1.293 419 C CA -0.614 58.534 59.018 0.216 0.000 1.884 419 C CB -0.183 27.724 27.740 0.279 0.000 2.509 419 C HN 0.541 nan 8.230 nan 0.000 0.566 420 P HA 0.533 nan 4.420 nan 0.000 0.283 420 P C -1.289 176.249 177.300 0.396 0.000 1.278 420 P CA -0.359 62.933 63.100 0.320 0.000 0.834 420 P CB 1.355 33.182 31.700 0.212 0.000 1.150 421 A N 0.709 123.718 122.820 0.315 0.000 2.318 421 A HA 0.623 4.943 4.320 0.000 0.000 0.324 421 A C -0.728 176.945 177.584 0.150 0.000 1.170 421 A CA -0.642 51.451 52.037 0.093 0.000 0.810 421 A CB 0.764 19.644 19.000 -0.200 0.000 1.198 421 A HN 0.286 nan 8.150 nan 0.000 0.484 422 V N 1.104 121.102 119.914 0.141 0.000 2.604 422 V HA 0.807 4.927 4.120 0.000 0.000 0.305 422 V C 0.171 176.314 176.094 0.081 0.000 1.043 422 V CA -0.290 62.091 62.300 0.136 0.000 0.888 422 V CB 1.695 33.631 31.823 0.188 0.000 0.995 422 V HN 1.315 nan 8.190 nan 0.000 0.429 423 A N 2.776 125.638 122.820 0.071 0.000 2.359 423 A HA 0.943 5.263 4.320 0.000 0.000 0.303 423 A C -0.103 177.544 177.584 0.105 0.000 1.066 423 A CA -0.121 51.972 52.037 0.093 0.000 0.730 423 A CB 1.720 20.782 19.000 0.103 0.000 1.211 423 A HN 1.204 nan 8.150 nan 0.000 0.439 424 G N 0.239 109.140 108.800 0.168 0.000 2.571 424 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 424 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 424 G C -1.727 173.391 174.900 0.363 0.000 1.314 424 G CA -0.493 44.721 45.100 0.191 0.000 0.975 424 G HN 0.958 nan 8.290 nan 0.000 0.485 425 F N 0.854 120.878 119.950 0.123 0.000 2.604 425 F HA 0.700 5.227 4.527 0.000 0.000 0.316 425 F C 0.350 176.182 175.800 0.054 0.000 1.136 425 F CA 0.238 58.295 58.000 0.095 0.000 0.989 425 F CB 1.595 40.618 39.000 0.039 0.000 1.258 425 F HN 1.585 nan 8.300 nan 0.000 0.451 426 G N 5.462 114.122 108.800 -0.234 0.000 2.378 426 G HA2 -0.005 3.955 3.960 0.000 0.000 0.198 426 G HA3 -0.005 3.955 3.960 0.000 0.000 0.198 426 G C -3.049 171.809 174.900 -0.069 0.000 1.223 426 G CA -0.478 44.444 45.100 -0.298 0.000 1.088 426 G HN 0.536 nan 8.290 nan 0.000 0.530 427 P HA 0.339 nan 4.420 nan 0.000 0.252 427 P C 0.663 178.012 177.300 0.081 0.000 1.727 427 P CA 0.096 63.205 63.100 0.015 0.000 1.134 427 P CB -0.924 30.765 31.700 -0.018 0.000 1.876 428 I N -1.249 119.371 120.570 0.085 0.000 3.805 428 I HA 0.301 4.471 4.170 0.000 0.000 0.337 428 I C 1.325 177.498 176.117 0.093 0.000 1.539 428 I CA -0.428 60.932 61.300 0.100 0.000 1.176 428 I CB -0.096 37.971 38.000 0.111 0.000 1.248 428 I HN 0.043 nan 8.210 nan 0.000 0.437 429 E N 1.673 121.927 120.200 0.091 0.000 2.153 429 E HA -0.259 4.091 4.350 0.000 0.000 0.194 429 E C 1.877 178.517 176.600 0.066 0.000 0.988 429 E CA 1.133 57.579 56.400 0.076 0.000 0.811 429 E CB 0.143 29.889 29.700 0.078 0.000 0.746 429 E HN 0.741 nan 8.360 nan 0.000 0.466 430 Q N 0.457 120.299 119.800 0.070 0.000 2.403 430 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 430 Q C -0.053 175.979 176.000 0.054 0.000 0.932 430 Q CA -0.350 55.481 55.803 0.045 0.000 0.945 430 Q CB 0.234 28.984 28.738 0.020 0.000 1.045 430 Q HN 0.157 nan 8.270 nan 0.000 0.511 431 L N 2.522 123.790 121.223 0.074 0.000 2.477 431 L HA 0.230 4.570 4.340 0.000 0.000 0.272 431 L C -2.349 174.560 176.870 0.065 0.000 1.157 431 L CA -1.291 53.599 54.840 0.084 0.000 0.889 431 L CB 0.405 42.518 42.059 0.090 0.000 1.158 431 L HN -0.072 nan 8.230 nan 0.000 0.473 432 P HA 0.014 nan 4.420 nan 0.000 0.267 432 P C -1.127 176.199 177.300 0.044 0.000 1.201 432 P CA -0.150 62.971 63.100 0.034 0.000 0.775 432 P CB 0.329 32.038 31.700 0.016 0.000 0.854 433 D N 0.459 120.883 120.400 0.039 0.000 2.423 433 D HA -0.107 4.533 4.640 0.000 0.000 0.238 433 D C 0.891 177.233 176.300 0.070 0.000 1.142 433 D CA 0.097 54.136 54.000 0.065 0.000 0.884 433 D CB 0.271 41.102 40.800 0.051 0.000 1.199 433 D HN 0.389 nan 8.370 nan 0.000 0.438 434 Y N 3.169 123.480 120.300 0.019 0.000 2.165 434 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 434 Y C 1.830 177.741 175.900 0.018 0.000 1.155 434 Y CA 1.788 59.900 58.100 0.020 0.000 1.164 434 Y CB -0.136 38.334 38.460 0.017 0.000 0.978 434 Y HN 0.495 nan 8.280 nan 0.000 0.513 435 N N 0.084 118.846 118.700 0.102 0.000 2.104 435 N HA -0.183 4.557 4.740 0.000 0.000 0.190 435 N C 1.808 177.274 175.510 -0.074 0.000 1.024 435 N CA 1.355 54.428 53.050 0.037 0.000 0.853 435 N CB -0.230 38.302 38.487 0.075 0.000 1.008 435 N HN 0.367 nan 8.380 nan 0.000 0.424 436 R N 0.865 121.326 120.500 -0.065 0.000 2.092 436 R HA 0.058 4.398 4.340 0.000 0.000 0.231 436 R C 2.328 178.535 176.300 -0.155 0.000 1.119 436 R CA 0.399 56.446 56.100 -0.088 0.000 0.970 436 R CB -0.744 29.530 30.300 -0.043 0.000 0.864 436 R HN 0.351 nan 8.270 nan 0.000 0.440 437 I N 0.464 120.917 120.570 -0.197 0.000 2.252 437 I HA -0.244 3.926 4.170 0.000 0.000 0.245 437 I C 2.614 178.543 176.117 -0.314 0.000 1.102 437 I CA 1.017 62.175 61.300 -0.236 0.000 1.385 437 I CB -0.186 37.658 38.000 -0.261 0.000 1.064 437 I HN 0.006 nan 8.210 nan 0.000 0.414 438 R N 1.008 121.248 120.500 -0.433 0.000 2.096 438 R HA -0.107 4.233 4.340 0.000 0.000 0.235 438 R C 2.140 178.270 176.300 -0.284 0.000 1.127 438 R CA 1.756 57.663 56.100 -0.323 0.000 0.968 438 R CB -0.565 29.600 30.300 -0.226 0.000 0.861 438 R HN 0.163 nan 8.270 nan 0.000 0.440 439 S N -0.926 114.559 115.700 -0.358 0.000 2.489 439 S HA 0.058 4.528 4.470 0.000 0.000 0.228 439 S C 1.549 175.600 174.600 -0.916 0.000 0.995 439 S CA 0.798 58.545 58.200 -0.755 0.000 0.934 439 S CB 0.177 63.127 63.200 -0.417 0.000 0.771 439 S HN 0.637 nan 8.310 nan 0.000 0.522 440 G N 0.756 109.266 108.800 -0.483 0.000 2.744 440 G HA2 -0.021 3.939 3.960 0.000 0.000 0.211 440 G HA3 -0.021 3.939 3.960 0.000 0.000 0.211 440 G C 0.975 175.693 174.900 -0.303 0.000 1.143 440 G CA 0.141 45.027 45.100 -0.357 0.000 0.788 440 G HN 0.347 nan 8.290 nan 0.000 0.534 441 M N 0.598 119.999 119.600 -0.331 0.000 2.563 441 M HA 0.304 4.784 4.480 0.000 0.000 0.231 441 M C 1.015 177.185 176.300 -0.218 0.000 1.136 441 M CA -0.013 55.191 55.300 -0.160 0.000 1.026 441 M CB -0.773 31.784 32.600 -0.072 0.000 1.597 441 M HN 0.511 nan 8.290 nan 0.000 0.495 442 F N -3.845 115.967 119.950 -0.229 0.000 3.020 442 F HA 0.446 4.973 4.527 0.000 0.000 0.392 442 F C -0.292 175.482 175.800 -0.043 0.000 1.018 442 F CA -1.000 56.806 58.000 -0.324 0.000 1.045 442 F CB -0.357 38.373 39.000 -0.449 0.000 1.261 442 F HN -0.026 nan 8.300 nan 0.000 0.549 443 W N 0.000 121.150 121.300 -0.249 0.000 2.388 443 W HA 0.000 4.660 4.660 0.000 0.000 0.303 443 W CA 0.000 nan 57.345 nan 0.000 1.226 443 W CB 0.000 nan 29.460 nan 0.000 1.126 443 W HN 0.000 nan 8.180 nan 0.000 0.535