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 1sqb_1_A 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 MFWLRF 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 0.000 174.710 174.700 0.017 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 A N 2.192 125.021 122.820 0.015 0.000 1.616 2 A HA 0.207 4.527 4.320 -0.000 0.000 0.208 2 A C 0.422 178.025 177.584 0.032 0.000 1.293 2 A CA 0.671 52.718 52.037 0.017 0.000 0.657 2 A CB -2.056 16.953 19.000 0.015 0.000 1.154 2 A HN 1.661 nan 8.150 nan 0.000 0.202 3 T N 0.857 115.431 114.554 0.033 0.000 2.849 3 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 3 T C 0.926 175.675 174.700 0.081 0.000 1.004 3 T CA 0.392 62.529 62.100 0.062 0.000 1.021 3 T CB 0.639 69.539 68.868 0.053 0.000 1.013 3 T HN 1.401 nan 8.240 nan 0.000 0.527 4 Y N 1.440 121.745 120.300 0.008 0.000 2.128 4 Y HA -0.038 4.512 4.550 -0.000 0.000 0.284 4 Y C 2.558 178.465 175.900 0.013 0.000 1.154 4 Y CA 1.767 59.874 58.100 0.010 0.000 1.149 4 Y CB -1.086 37.381 38.460 0.012 0.000 0.976 4 Y HN 0.761 nan 8.280 nan 0.000 0.505 5 A N 0.364 123.032 122.820 -0.253 0.000 1.908 5 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 5 A C 2.237 179.699 177.584 -0.203 0.000 1.181 5 A CA 1.989 53.845 52.037 -0.303 0.000 0.627 5 A CB -0.938 18.003 19.000 -0.098 0.000 0.818 5 A HN 0.685 nan 8.150 nan 0.000 0.445 6 Q N -1.033 118.704 119.800 -0.105 0.000 2.124 6 Q HA -0.097 4.242 4.340 -0.000 0.000 0.202 6 Q C 2.265 178.218 176.000 -0.078 0.000 0.977 6 Q CA 1.320 57.082 55.803 -0.070 0.000 0.850 6 Q CB -0.304 28.416 28.738 -0.030 0.000 0.901 6 Q HN 0.697 nan 8.270 nan 0.000 0.429 7 A N -0.002 122.765 122.820 -0.088 0.000 2.014 7 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 7 A C 1.872 179.401 177.584 -0.092 0.000 1.163 7 A CA 0.729 52.729 52.037 -0.062 0.000 0.652 7 A CB -0.342 18.650 19.000 -0.012 0.000 0.808 7 A HN 0.321 nan 8.150 nan 0.000 0.449 8 L N -0.754 120.363 121.223 -0.176 0.000 2.156 8 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 8 L C 2.639 179.452 176.870 -0.096 0.000 1.095 8 L CA 0.857 55.602 54.840 -0.158 0.000 0.770 8 L CB -0.375 41.531 42.059 -0.256 0.000 0.914 8 L HN 0.321 nan 8.230 nan 0.000 0.439 9 Q N -0.690 119.053 119.800 -0.094 0.000 2.224 9 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 9 Q C 2.452 178.423 176.000 -0.049 0.000 0.970 9 Q CA 1.170 56.933 55.803 -0.066 0.000 0.865 9 Q CB -0.267 28.435 28.738 -0.061 0.000 0.922 9 Q HN 0.376 nan 8.270 nan 0.000 0.445 10 S N 0.125 115.798 115.700 -0.044 0.000 2.402 10 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 10 S C 0.920 175.505 174.600 -0.025 0.000 1.021 10 S CA 0.052 58.234 58.200 -0.030 0.000 0.974 10 S CB 0.117 63.303 63.200 -0.023 0.000 0.800 10 S HN 0.107 nan 8.310 nan 0.000 0.484 11 V N 4.265 124.164 119.914 -0.026 0.000 2.540 11 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 11 V C -2.010 174.069 176.094 -0.026 0.000 1.024 11 V CA -1.240 61.048 62.300 -0.020 0.000 1.105 11 V CB 0.048 31.862 31.823 -0.014 0.000 0.938 11 V HN 0.266 nan 8.190 nan 0.000 0.482 12 P HA 0.139 nan 4.420 nan 0.000 0.269 12 P C -0.108 177.168 177.300 -0.040 0.000 1.215 12 P CA -0.363 62.719 63.100 -0.030 0.000 0.780 12 P CB 0.494 32.179 31.700 -0.025 0.000 0.898 13 E N 0.447 120.617 120.200 -0.049 0.000 2.376 13 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 13 E C -0.355 176.197 176.600 -0.081 0.000 1.009 13 E CA 0.027 56.389 56.400 -0.063 0.000 0.902 13 E CB 0.255 29.914 29.700 -0.067 0.000 0.972 13 E HN 0.348 nan 8.360 nan 0.000 0.439 14 T N 5.507 120.011 114.554 -0.084 0.000 2.769 14 T HA 0.012 4.362 4.350 -0.000 0.000 0.293 14 T C -0.250 174.356 174.700 -0.156 0.000 0.931 14 T CA -0.188 61.849 62.100 -0.105 0.000 1.139 14 T CB 0.296 69.114 68.868 -0.084 0.000 0.881 14 T HN 0.326 nan 8.240 nan 0.000 0.532 15 Q N 3.060 122.708 119.800 -0.254 0.000 2.337 15 Q HA 0.321 4.661 4.340 -0.000 0.000 0.255 15 Q C -0.549 175.172 176.000 -0.464 0.000 0.997 15 Q CA -0.365 55.174 55.803 -0.440 0.000 0.925 15 Q CB 1.016 29.299 28.738 -0.759 0.000 1.212 15 Q HN 0.376 nan 8.270 nan 0.000 0.436 16 V N 2.080 121.856 119.914 -0.229 0.000 2.398 16 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 16 V C -0.085 176.017 176.094 0.012 0.000 1.026 16 V CA -0.473 61.779 62.300 -0.079 0.000 0.868 16 V CB 1.650 33.441 31.823 -0.054 0.000 0.982 16 V HN 0.687 nan 8.190 nan 0.000 0.443 17 S N 3.607 119.383 115.700 0.126 0.000 2.547 17 S HA 0.533 5.003 4.470 -0.000 0.000 0.281 17 S C -0.832 173.811 174.600 0.071 0.000 1.118 17 S CA -0.657 57.624 58.200 0.135 0.000 0.947 17 S CB 2.021 65.371 63.200 0.249 0.000 1.053 17 S HN 0.794 nan 8.310 nan 0.000 0.482 18 Q N 2.010 121.835 119.800 0.043 0.000 2.256 18 Q HA 0.571 4.911 4.340 -0.000 0.000 0.257 18 Q C -1.177 174.837 176.000 0.022 0.000 0.936 18 Q CA -0.733 55.085 55.803 0.025 0.000 0.903 18 Q CB 0.839 29.589 28.738 0.020 0.000 1.263 18 Q HN 0.526 nan 8.270 nan 0.000 0.440 19 L N 2.532 123.766 121.223 0.017 0.000 2.456 19 L HA 0.064 4.404 4.340 -0.000 0.000 0.257 19 L C 0.966 177.851 176.870 0.026 0.000 1.162 19 L CA 0.643 55.495 54.840 0.021 0.000 0.808 19 L CB 0.656 42.731 42.059 0.026 0.000 1.136 19 L HN 0.787 nan 8.230 nan 0.000 0.466 20 D N -0.055 120.361 120.400 0.025 0.000 2.264 20 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 20 D C 1.124 177.443 176.300 0.032 0.000 0.966 20 D CA 1.054 55.069 54.000 0.024 0.000 0.864 20 D CB 0.074 40.885 40.800 0.018 0.000 0.933 20 D HN 0.608 nan 8.370 nan 0.000 0.499 21 N N -0.269 118.455 118.700 0.040 0.000 2.422 21 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 21 N C 1.430 176.985 175.510 0.074 0.000 1.080 21 N CA 1.142 54.225 53.050 0.055 0.000 0.893 21 N CB 0.541 39.059 38.487 0.051 0.000 0.973 21 N HN 0.186 nan 8.380 nan 0.000 0.456 22 G N -0.090 108.744 108.800 0.055 0.000 2.192 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 22 G C -0.459 174.460 174.900 0.033 0.000 0.999 22 G CA -0.037 45.092 45.100 0.049 0.000 0.659 22 G HN 0.365 nan 8.290 nan 0.000 0.503 23 L N 2.425 123.663 121.223 0.026 0.000 2.433 23 L HA 0.546 4.885 4.340 -0.000 0.000 0.275 23 L C 0.978 177.831 176.870 -0.028 0.000 1.128 23 L CA -0.161 54.669 54.840 -0.017 0.000 0.875 23 L CB 0.227 42.258 42.059 -0.048 0.000 1.171 23 L HN 0.228 nan 8.230 nan 0.000 0.463 24 R N 3.595 124.077 120.500 -0.030 0.000 2.298 24 R HA 0.430 4.770 4.340 -0.000 0.000 0.310 24 R C -1.102 175.179 176.300 -0.032 0.000 1.068 24 R CA -0.417 55.671 56.100 -0.020 0.000 0.957 24 R CB 0.965 31.256 30.300 -0.016 0.000 1.003 24 R HN 0.434 nan 8.270 nan 0.000 0.454 25 V N 2.998 122.914 119.914 0.003 0.000 2.350 25 V HA 0.581 4.701 4.120 -0.000 0.000 0.285 25 V C -0.316 175.855 176.094 0.129 0.000 1.014 25 V CA -0.691 61.625 62.300 0.026 0.000 0.831 25 V CB 1.416 33.240 31.823 0.001 0.000 1.000 25 V HN 0.892 nan 8.190 nan 0.000 0.433 26 A N 3.936 126.809 122.820 0.088 0.000 2.414 26 A HA 0.963 5.283 4.320 -0.000 0.000 0.306 26 A C -0.236 177.387 177.584 0.065 0.000 1.054 26 A CA -0.402 51.675 52.037 0.066 0.000 0.724 26 A CB 2.045 21.029 19.000 -0.027 0.000 1.267 26 A HN 1.074 nan 8.150 nan 0.000 0.418 27 S N 1.021 116.745 115.700 0.039 0.000 2.541 27 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 27 S C -1.065 173.519 174.600 -0.027 0.000 1.112 27 S CA -0.541 57.694 58.200 0.058 0.000 0.925 27 S CB 1.884 65.221 63.200 0.229 0.000 1.067 27 S HN 0.742 nan 8.310 nan 0.000 0.479 28 E N 1.904 122.096 120.200 -0.014 0.000 2.207 28 E HA 0.199 4.549 4.350 -0.000 0.000 0.250 28 E C -0.679 175.919 176.600 -0.002 0.000 0.890 28 E CA -0.350 56.035 56.400 -0.025 0.000 0.749 28 E CB 1.130 30.808 29.700 -0.036 0.000 1.193 28 E HN 0.756 nan 8.360 nan 0.000 0.423 29 Q N 2.960 122.762 119.800 0.004 0.000 2.313 29 Q HA 0.185 4.525 4.340 -0.000 0.000 0.266 29 Q C -0.683 175.321 176.000 0.007 0.000 0.989 29 Q CA 0.120 55.932 55.803 0.016 0.000 0.890 29 Q CB 0.891 29.644 28.738 0.025 0.000 1.200 29 Q HN 0.468 nan 8.270 nan 0.000 0.396 30 S N 1.693 117.399 115.700 0.011 0.000 2.851 30 S HA 0.452 4.922 4.470 -0.000 0.000 0.317 30 S C 0.151 174.758 174.600 0.011 0.000 1.144 30 S CA -0.452 57.753 58.200 0.007 0.000 0.862 30 S CB 1.305 64.507 63.200 0.003 0.000 1.259 30 S HN 0.525 nan 8.310 nan 0.000 0.564 31 S N 0.337 116.043 115.700 0.010 0.000 2.524 31 S HA 0.173 4.643 4.470 -0.000 0.000 0.216 31 S C 0.428 175.036 174.600 0.014 0.000 0.987 31 S CA -0.104 58.103 58.200 0.011 0.000 0.909 31 S CB -0.348 62.857 63.200 0.009 0.000 0.781 31 S HN 0.560 nan 8.310 nan 0.000 0.521 32 Q N 1.407 121.216 119.800 0.015 0.000 2.369 32 Q HA 0.014 4.354 4.340 -0.000 0.000 0.295 32 Q C -1.861 174.151 176.000 0.021 0.000 1.075 32 Q CA -0.672 55.141 55.803 0.017 0.000 0.941 32 Q CB -0.189 28.560 28.738 0.018 0.000 1.260 32 Q HN 0.163 nan 8.270 nan 0.000 0.417 33 P HA -0.079 nan 4.420 nan 0.000 0.225 33 P C 0.296 177.614 177.300 0.030 0.000 1.156 33 P CA 1.120 64.234 63.100 0.024 0.000 0.787 33 P CB 0.281 31.994 31.700 0.022 0.000 0.802 34 T N -2.788 111.787 114.554 0.034 0.000 2.889 34 T HA 0.638 4.987 4.350 -0.000 0.000 0.278 34 T C 0.008 174.737 174.700 0.048 0.000 0.995 34 T CA -0.713 61.413 62.100 0.044 0.000 0.966 34 T CB 1.204 70.102 68.868 0.050 0.000 1.237 34 T HN 0.219 nan 8.240 nan 0.000 0.591 35 C N -1.261 118.076 119.300 0.062 0.000 3.320 35 C HA 0.859 5.319 4.460 -0.000 0.000 0.335 35 C C -0.931 174.118 174.990 0.098 0.000 1.430 35 C CA -0.709 58.350 59.018 0.070 0.000 1.271 35 C CB 0.954 28.735 27.740 0.068 0.000 1.609 35 C HN 1.038 nan 8.230 nan 0.000 0.457 36 T N 1.785 116.405 114.554 0.110 0.000 2.890 36 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 36 T C -0.487 174.326 174.700 0.188 0.000 0.993 36 T CA -0.318 61.882 62.100 0.167 0.000 0.979 36 T CB 1.267 70.231 68.868 0.159 0.000 0.967 36 T HN 1.018 nan 8.240 nan 0.000 0.441 37 V N 1.428 121.478 119.914 0.226 0.000 2.581 37 V HA 1.040 5.160 4.120 -0.000 0.000 0.303 37 V C 0.493 176.796 176.094 0.347 0.000 1.041 37 V CA -0.672 61.775 62.300 0.244 0.000 0.907 37 V CB 1.604 33.539 31.823 0.186 0.000 0.994 37 V HN 1.089 nan 8.190 nan 0.000 0.442 38 G N 1.343 110.396 108.800 0.421 0.000 2.646 38 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 38 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 38 G C -1.924 173.227 174.900 0.417 0.000 1.445 38 G CA -0.581 44.784 45.100 0.442 0.000 0.814 38 G HN 0.616 nan 8.290 nan 0.000 0.495 39 V N 1.039 121.090 119.914 0.228 0.000 2.384 39 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 39 V C -0.708 175.402 176.094 0.028 0.000 1.020 39 V CA -0.594 61.824 62.300 0.198 0.000 0.850 39 V CB 1.545 33.496 31.823 0.213 0.000 0.987 39 V HN 0.648 nan 8.190 nan 0.000 0.436 40 W N 5.831 127.104 121.300 -0.046 0.000 2.329 40 W HA 0.588 5.248 4.660 -0.000 0.000 0.312 40 W C -0.841 175.600 176.519 -0.130 0.000 1.054 40 W CA -0.547 56.735 57.345 -0.105 0.000 1.245 40 W CB 1.865 31.258 29.460 -0.111 0.000 1.255 40 W HN 0.429 nan 8.180 nan 0.000 0.436 41 I N 2.848 123.362 120.570 -0.094 0.000 2.359 41 I HA 0.048 4.218 4.170 -0.000 0.000 0.294 41 I C 0.651 176.711 176.117 -0.094 0.000 0.987 41 I CA -0.276 60.909 61.300 -0.191 0.000 1.225 41 I CB 1.041 38.726 38.000 -0.525 0.000 1.366 41 I HN 0.139 nan 8.210 nan 0.000 0.466 42 D N 6.376 126.726 120.400 -0.084 0.000 2.600 42 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 42 D C -0.571 175.469 176.300 -0.435 0.000 1.119 42 D CA 0.340 54.311 54.000 -0.049 0.000 1.051 42 D CB 0.097 40.908 40.800 0.018 0.000 1.106 42 D HN 0.623 nan 8.370 nan 0.000 0.491 43 A N 0.573 123.180 122.820 -0.354 0.000 2.488 43 A HA 0.723 5.043 4.320 -0.000 0.000 0.295 43 A C 0.128 177.683 177.584 -0.049 0.000 1.045 43 A CA -0.260 51.476 52.037 -0.502 0.000 0.703 43 A CB 1.843 20.590 19.000 -0.422 0.000 1.271 43 A HN 0.357 nan 8.150 nan 0.000 0.400 44 G N -0.215 108.689 108.800 0.173 0.000 3.198 44 G HA2 0.533 4.493 3.960 -0.000 0.000 0.166 44 G HA3 0.533 4.493 3.960 -0.000 0.000 0.166 44 G C 0.867 175.890 174.900 0.204 0.000 1.134 44 G CA 0.826 46.047 45.100 0.201 0.000 0.941 44 G HN 1.683 nan 8.290 nan 0.000 0.639 45 S N -1.023 114.745 115.700 0.113 0.000 2.506 45 S HA 0.126 4.596 4.470 -0.000 0.000 0.219 45 S C 1.918 176.523 174.600 0.008 0.000 1.031 45 S CA 0.649 58.879 58.200 0.049 0.000 0.911 45 S CB 0.226 63.416 63.200 -0.016 0.000 0.812 45 S HN 0.406 nan 8.310 nan 0.000 0.497 46 R N -0.197 120.272 120.500 -0.052 0.000 2.120 46 R HA -0.018 4.321 4.340 -0.000 0.000 0.234 46 R C 1.165 177.368 176.300 -0.162 0.000 1.123 46 R CA 1.463 57.453 56.100 -0.182 0.000 0.975 46 R CB -0.327 29.772 30.300 -0.335 0.000 0.866 46 R HN 0.572 nan 8.270 nan 0.000 0.446 47 Y N 0.288 120.577 120.300 -0.018 0.000 2.561 47 Y HA 0.051 4.601 4.550 -0.000 0.000 0.291 47 Y C 0.209 176.160 175.900 0.086 0.000 1.141 47 Y CA 0.422 58.540 58.100 0.030 0.000 1.303 47 Y CB 0.272 38.690 38.460 -0.070 0.000 1.015 47 Y HN 0.029 nan 8.280 nan 0.000 0.547 48 E N 0.026 120.341 120.200 0.193 0.000 2.231 48 E HA 0.260 4.610 4.350 -0.000 0.000 0.277 48 E C 0.026 176.683 176.600 0.096 0.000 0.999 48 E CA -0.495 56.006 56.400 0.169 0.000 0.827 48 E CB 1.107 30.870 29.700 0.105 0.000 1.101 48 E HN 0.083 nan 8.360 nan 0.000 0.393 49 S N 1.689 117.450 115.700 0.101 0.000 2.645 49 S HA 0.084 4.554 4.470 -0.000 0.000 0.266 49 S C 1.029 175.651 174.600 0.036 0.000 1.258 49 S CA -0.486 57.750 58.200 0.060 0.000 0.990 49 S CB 1.302 64.541 63.200 0.064 0.000 0.967 49 S HN 0.654 nan 8.310 nan 0.000 0.556 50 E N 0.489 120.702 120.200 0.022 0.000 2.171 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 50 E C 1.546 178.153 176.600 0.010 0.000 0.997 50 E CA 1.063 57.470 56.400 0.012 0.000 0.810 50 E CB -0.033 29.672 29.700 0.007 0.000 0.738 50 E HN 0.532 nan 8.360 nan 0.000 0.467 51 K N 0.344 120.753 120.400 0.015 0.000 2.366 51 K HA -0.073 4.247 4.320 -0.000 0.000 0.198 51 K C 0.694 177.297 176.600 0.005 0.000 1.044 51 K CA 0.891 57.184 56.287 0.010 0.000 0.973 51 K CB -0.057 32.450 32.500 0.012 0.000 0.767 51 K HN 0.254 nan 8.250 nan 0.000 0.475 52 N N -0.973 117.735 118.700 0.012 0.000 2.517 52 N HA 0.008 4.748 4.740 -0.000 0.000 0.285 52 N C 0.391 175.886 175.510 -0.024 0.000 1.528 52 N CA -0.206 52.840 53.050 -0.007 0.000 0.892 52 N CB 0.251 38.746 38.487 0.015 0.000 1.356 52 N HN -0.204 nan 8.380 nan 0.000 0.495 53 N N 0.465 119.159 118.700 -0.010 0.000 2.453 53 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 53 N C 1.403 176.902 175.510 -0.019 0.000 1.041 53 N CA 1.235 54.277 53.050 -0.013 0.000 0.900 53 N CB -0.190 38.292 38.487 -0.008 0.000 0.961 53 N HN 0.557 nan 8.380 nan 0.000 0.443 54 G N -1.456 107.345 108.800 0.002 0.000 3.088 54 G HA2 0.277 4.237 3.960 -0.000 0.000 0.217 54 G HA3 0.277 4.237 3.960 -0.000 0.000 0.217 54 G C 1.354 176.298 174.900 0.073 0.000 1.159 54 G CA 0.402 45.542 45.100 0.068 0.000 0.760 54 G HN 0.366 nan 8.290 nan 0.000 0.550 55 A N 1.216 123.963 122.820 -0.122 0.000 1.858 55 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 55 A C 2.656 180.013 177.584 -0.377 0.000 1.190 55 A CA 2.108 53.946 52.037 -0.332 0.000 0.617 55 A CB -1.072 17.528 19.000 -0.666 0.000 0.827 55 A HN 0.461 nan 8.150 nan 0.000 0.443 56 G N -2.045 106.465 108.800 -0.483 0.000 2.440 56 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 56 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 56 G C 1.570 176.536 174.900 0.110 0.000 1.154 56 G CA 1.339 46.360 45.100 -0.133 0.000 0.767 56 G HN 0.516 nan 8.290 nan 0.000 0.552 57 Y N 0.081 120.377 120.300 -0.007 0.000 2.224 57 Y HA 0.014 4.564 4.550 -0.000 0.000 0.289 57 Y C 2.341 178.302 175.900 0.101 0.000 1.146 57 Y CA 0.814 58.947 58.100 0.054 0.000 1.182 57 Y CB -0.367 38.101 38.460 0.014 0.000 0.983 57 Y HN 0.179 nan 8.280 nan 0.000 0.524 58 F N -0.830 119.093 119.950 -0.044 0.000 2.146 58 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 58 F C 2.306 178.052 175.800 -0.090 0.000 1.096 58 F CA 1.528 59.452 58.000 -0.127 0.000 1.275 58 F CB -0.664 38.263 39.000 -0.123 0.000 1.008 58 F HN -0.172 nan 8.300 nan 0.000 0.480 59 V N -0.224 119.786 119.914 0.160 0.000 2.407 59 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 59 V C 2.417 178.536 176.094 0.042 0.000 1.055 59 V CA 2.083 64.430 62.300 0.078 0.000 1.049 59 V CB -0.639 31.218 31.823 0.057 0.000 0.662 59 V HN 0.323 nan 8.190 nan 0.000 0.455 60 E N -0.206 120.025 120.200 0.052 0.000 2.118 60 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 60 E C 2.131 178.596 176.600 -0.225 0.000 0.992 60 E CA 1.689 58.060 56.400 -0.048 0.000 0.804 60 E CB -0.099 29.553 29.700 -0.079 0.000 0.741 60 E HN 0.746 nan 8.360 nan 0.000 0.458 61 H N -0.574 118.313 119.070 -0.305 0.000 2.462 61 H HA 0.020 4.576 4.556 -0.000 0.000 0.292 61 H C 1.804 177.017 175.328 -0.192 0.000 1.049 61 H CA 1.001 56.868 56.048 -0.301 0.000 1.334 61 H CB 0.201 29.715 29.762 -0.414 0.000 1.404 61 H HN 0.109 nan 8.280 nan 0.000 0.544 62 L N -1.096 120.112 121.223 -0.025 0.000 2.463 62 L HA 0.190 4.530 4.340 -0.000 0.000 0.219 62 L C 2.439 179.237 176.870 -0.119 0.000 1.088 62 L CA 0.510 55.334 54.840 -0.026 0.000 0.849 62 L CB -0.053 42.031 42.059 0.043 0.000 1.012 62 L HN 0.210 nan 8.230 nan 0.000 0.468 63 A N 0.190 122.848 122.820 -0.271 0.000 2.024 63 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 63 A C 1.575 178.993 177.584 -0.278 0.000 1.164 63 A CA 1.665 53.442 52.037 -0.434 0.000 0.643 63 A CB -0.467 18.066 19.000 -0.778 0.000 0.806 63 A HN 0.394 nan 8.150 nan 0.000 0.451 64 F N -0.982 118.916 119.950 -0.088 0.000 2.678 64 F HA 0.260 4.787 4.527 -0.000 0.000 0.305 64 F C 1.351 177.112 175.800 -0.065 0.000 1.090 64 F CA -0.363 57.586 58.000 -0.085 0.000 1.272 64 F CB 0.340 39.294 39.000 -0.077 0.000 1.060 64 F HN 0.047 nan 8.300 nan 0.000 0.576 65 K N 0.629 121.077 120.400 0.080 0.000 2.387 65 K HA 0.468 4.788 4.320 -0.000 0.000 0.198 65 K C 0.624 177.236 176.600 0.021 0.000 1.022 65 K CA 0.465 56.778 56.287 0.043 0.000 1.128 65 K CB 0.486 33.001 32.500 0.025 0.000 0.853 65 K HN 0.261 nan 8.250 nan 0.000 0.523 66 G N 1.443 110.254 108.800 0.018 0.000 2.397 66 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.453 66 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.453 66 G C -0.492 174.399 174.900 -0.015 0.000 1.579 66 G CA -0.669 44.431 45.100 -0.000 0.000 0.906 66 G HN 0.047 nan 8.290 nan 0.000 0.675 67 T N -0.845 113.696 114.554 -0.021 0.000 2.938 67 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 67 T C 1.361 176.043 174.700 -0.030 0.000 1.028 67 T CA -0.315 61.765 62.100 -0.033 0.000 1.005 67 T CB 2.035 70.878 68.868 -0.042 0.000 1.157 67 T HN 0.449 nan 8.240 nan 0.000 0.550 68 K N 0.226 120.606 120.400 -0.033 0.000 2.097 68 K HA 0.042 4.361 4.320 -0.000 0.000 0.206 68 K C 2.157 178.740 176.600 -0.028 0.000 1.049 68 K CA 1.330 57.600 56.287 -0.029 0.000 0.933 68 K CB -0.084 32.399 32.500 -0.029 0.000 0.717 68 K HN 0.489 nan 8.250 nan 0.000 0.442 69 N N -0.008 118.673 118.700 -0.032 0.000 2.415 69 N HA 0.007 4.747 4.740 -0.000 0.000 0.176 69 N C -0.192 175.299 175.510 -0.031 0.000 1.042 69 N CA 0.491 53.522 53.050 -0.031 0.000 0.902 69 N CB 0.464 38.929 38.487 -0.036 0.000 0.986 69 N HN -0.001 nan 8.380 nan 0.000 0.447 70 R N 0.922 121.403 120.500 -0.031 0.000 2.607 70 R HA 0.302 4.642 4.340 -0.000 0.000 0.278 70 R C -2.771 173.515 176.300 -0.023 0.000 1.637 70 R CA -1.348 54.734 56.100 -0.029 0.000 1.325 70 R CB 2.004 32.283 30.300 -0.035 0.000 1.211 70 R HN -0.017 nan 8.270 nan 0.000 0.565 71 P HA 0.172 nan 4.420 nan 0.000 0.280 71 P C 0.794 178.087 177.300 -0.012 0.000 1.244 71 P CA 0.320 63.411 63.100 -0.015 0.000 0.784 71 P CB 1.477 33.168 31.700 -0.014 0.000 0.913 72 G N 3.875 112.670 108.800 -0.007 0.000 2.634 72 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.318 72 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.318 72 G C 1.335 176.232 174.900 -0.004 0.000 1.207 72 G CA 0.762 45.860 45.100 -0.003 0.000 0.987 72 G HN 0.549 nan 8.290 nan 0.000 0.547 73 N N 1.349 120.044 118.700 -0.009 0.000 2.192 73 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 73 N C 2.743 178.240 175.510 -0.022 0.000 1.013 73 N CA 1.495 54.536 53.050 -0.014 0.000 0.863 73 N CB -0.283 38.195 38.487 -0.015 0.000 0.990 73 N HN 0.770 nan 8.380 nan 0.000 0.430 74 A N 1.620 124.427 122.820 -0.022 0.000 1.915 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 74 A C 2.075 179.636 177.584 -0.039 0.000 1.198 74 A CA 1.250 53.270 52.037 -0.029 0.000 0.647 74 A CB -0.808 18.177 19.000 -0.026 0.000 0.825 74 A HN 0.265 nan 8.150 nan 0.000 0.456 75 L N -0.365 120.836 121.223 -0.037 0.000 2.027 75 L HA -0.135 4.204 4.340 -0.000 0.000 0.206 75 L C 2.407 179.229 176.870 -0.079 0.000 1.074 75 L CA 2.224 57.032 54.840 -0.053 0.000 0.745 75 L CB -1.371 40.670 42.059 -0.030 0.000 0.898 75 L HN 0.550 nan 8.230 nan 0.000 0.433 76 E N -0.442 119.719 120.200 -0.065 0.000 2.038 76 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 76 E C 2.161 178.712 176.600 -0.081 0.000 1.000 76 E CA 1.318 57.670 56.400 -0.080 0.000 0.803 76 E CB 0.025 29.695 29.700 -0.050 0.000 0.750 76 E HN 0.410 nan 8.360 nan 0.000 0.448 77 K N 0.541 120.905 120.400 -0.060 0.000 2.063 77 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 77 K C 2.164 178.726 176.600 -0.063 0.000 1.048 77 K CA 1.221 57.475 56.287 -0.055 0.000 0.928 77 K CB -0.101 32.375 32.500 -0.041 0.000 0.713 77 K HN 0.123 nan 8.250 nan 0.000 0.442 78 E N 0.166 120.326 120.200 -0.066 0.000 2.047 78 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 78 E C 1.962 178.513 176.600 -0.082 0.000 0.987 78 E CA 0.899 57.258 56.400 -0.067 0.000 0.799 78 E CB 0.244 29.905 29.700 -0.064 0.000 0.752 78 E HN 0.008 nan 8.360 nan 0.000 0.449 79 V N 0.800 120.651 119.914 -0.106 0.000 2.307 79 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 79 V C 2.104 178.111 176.094 -0.144 0.000 1.045 79 V CA 1.920 64.141 62.300 -0.133 0.000 1.024 79 V CB -0.423 31.291 31.823 -0.181 0.000 0.651 79 V HN 0.261 nan 8.190 nan 0.000 0.449 80 E N 0.002 120.118 120.200 -0.140 0.000 2.058 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 80 E C 2.406 178.940 176.600 -0.110 0.000 0.997 80 E CA 1.685 58.001 56.400 -0.140 0.000 0.801 80 E CB -0.180 29.455 29.700 -0.108 0.000 0.746 80 E HN 0.471 nan 8.360 nan 0.000 0.450 81 S N 0.256 115.907 115.700 -0.082 0.000 2.423 81 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 81 S C 1.784 176.351 174.600 -0.055 0.000 1.014 81 S CA 1.203 59.367 58.200 -0.060 0.000 0.965 81 S CB -0.093 63.079 63.200 -0.047 0.000 0.785 81 S HN 0.381 nan 8.310 nan 0.000 0.495 82 M N -0.808 118.754 119.600 -0.063 0.000 2.495 82 M HA 0.421 4.901 4.480 -0.000 0.000 0.237 82 M C 1.209 177.476 176.300 -0.056 0.000 1.131 82 M CA 0.709 55.979 55.300 -0.050 0.000 1.032 82 M CB -0.016 32.558 32.600 -0.044 0.000 1.513 82 M HN 0.193 nan 8.290 nan 0.000 0.488 83 G N 1.034 109.782 108.800 -0.087 0.000 2.179 83 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.260 83 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.260 83 G C 0.233 175.029 174.900 -0.173 0.000 0.977 83 G CA 0.130 45.167 45.100 -0.105 0.000 0.641 83 G HN 0.968 nan 8.290 nan 0.000 0.533 84 A N 0.461 123.177 122.820 -0.172 0.000 2.386 84 A HA 0.639 4.958 4.320 -0.000 0.000 0.248 84 A C 0.245 177.607 177.584 -0.370 0.000 1.082 84 A CA -0.144 51.798 52.037 -0.158 0.000 0.789 84 A CB 0.278 19.224 19.000 -0.090 0.000 1.025 84 A HN 0.494 nan 8.150 nan 0.000 0.490 85 H N 0.780 119.826 119.070 -0.040 0.000 2.481 85 H HA 0.437 4.993 4.556 -0.000 0.000 0.333 85 H C -1.311 173.938 175.328 -0.131 0.000 1.066 85 H CA -0.473 55.534 56.048 -0.068 0.000 1.209 85 H CB 1.660 31.411 29.762 -0.019 0.000 1.445 85 H HN 0.459 nan 8.280 nan 0.000 0.488 86 L N 3.670 124.792 121.223 -0.168 0.000 2.305 86 L HA 0.355 4.694 4.340 -0.000 0.000 0.284 86 L C -0.632 175.996 176.870 -0.403 0.000 1.013 86 L CA -0.261 54.348 54.840 -0.385 0.000 0.819 86 L CB 0.901 42.571 42.059 -0.648 0.000 1.227 86 L HN 0.597 nan 8.230 nan 0.000 0.417 87 N N 3.176 121.596 118.700 -0.466 0.000 2.321 87 N HA 0.926 5.666 4.740 -0.000 0.000 0.290 87 N C -1.701 173.631 175.510 -0.297 0.000 1.212 87 N CA -0.172 52.629 53.050 -0.414 0.000 0.767 87 N CB 2.231 40.347 38.487 -0.618 0.000 1.494 87 N HN 0.814 nan 8.380 nan 0.000 0.479 88 A N 0.748 123.562 122.820 -0.009 0.000 2.587 88 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 88 A C -2.001 175.615 177.584 0.052 0.000 1.087 88 A CA -0.503 51.506 52.037 -0.046 0.000 0.692 88 A CB 0.872 19.893 19.000 0.035 0.000 1.291 88 A HN 0.746 nan 8.150 nan 0.000 0.407 89 Y N -1.582 118.647 120.300 -0.120 0.000 2.624 89 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 89 Y C -0.722 175.142 175.900 -0.060 0.000 1.155 89 Y CA -1.035 57.051 58.100 -0.023 0.000 1.046 89 Y CB 1.178 39.687 38.460 0.082 0.000 1.316 89 Y HN 0.614 nan 8.280 nan 0.000 0.457 90 S N 1.361 117.211 115.700 0.251 0.000 2.647 90 S HA 0.655 5.125 4.470 -0.000 0.000 0.300 90 S C -0.653 174.100 174.600 0.256 0.000 1.129 90 S CA -0.608 57.706 58.200 0.191 0.000 1.029 90 S CB 1.388 64.690 63.200 0.170 0.000 1.007 90 S HN 0.981 nan 8.310 nan 0.000 0.484 91 T N -0.400 114.320 114.554 0.277 0.000 2.949 91 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 91 T C 1.003 175.799 174.700 0.160 0.000 1.034 91 T CA -1.113 61.125 62.100 0.230 0.000 1.018 91 T CB 1.063 70.130 68.868 0.332 0.000 1.135 91 T HN 0.441 nan 8.240 nan 0.000 0.532 92 R N -0.074 120.500 120.500 0.123 0.000 2.226 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.246 92 R C 1.782 178.102 176.300 0.034 0.000 1.161 92 R CA 1.870 57.986 56.100 0.026 0.000 0.997 92 R CB -0.081 30.152 30.300 -0.111 0.000 0.870 92 R HN 0.768 nan 8.270 nan 0.000 0.465 93 E N -1.907 118.324 120.200 0.051 0.000 2.474 93 E HA 0.081 4.430 4.350 -0.000 0.000 0.215 93 E C -0.703 175.699 176.600 -0.330 0.000 0.867 93 E CA 0.005 56.331 56.400 -0.124 0.000 1.135 93 E CB 0.731 30.301 29.700 -0.218 0.000 1.147 93 E HN 0.356 nan 8.360 nan 0.000 0.534 94 H N -1.179 118.041 119.070 0.251 0.000 2.771 94 H HA 0.382 4.938 4.556 -0.000 0.000 0.361 94 H C -1.146 174.202 175.328 0.033 0.000 1.108 94 H CA -0.750 55.388 56.048 0.149 0.000 1.201 94 H CB 2.111 32.014 29.762 0.236 0.000 1.681 94 H HN -0.184 nan 8.280 nan 0.000 0.534 95 T N 1.926 116.454 114.554 -0.042 0.000 2.823 95 T HA 0.759 5.108 4.350 -0.000 0.000 0.279 95 T C -0.480 173.811 174.700 -0.681 0.000 0.998 95 T CA -0.718 61.186 62.100 -0.326 0.000 0.994 95 T CB 1.305 70.032 68.868 -0.235 0.000 0.960 95 T HN 0.726 nan 8.240 nan 0.000 0.448 96 A N 2.750 124.884 122.820 -1.145 0.000 2.422 96 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 96 A C -1.905 174.956 177.584 -1.206 0.000 1.041 96 A CA -0.769 50.397 52.037 -1.452 0.000 0.708 96 A CB 1.070 18.775 19.000 -2.159 0.000 1.257 96 A HN 0.785 nan 8.150 nan 0.000 0.414 97 Y N 1.002 121.009 120.300 -0.489 0.000 2.361 97 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 97 Y C -0.524 175.316 175.900 -0.100 0.000 0.965 97 Y CA -0.602 57.402 58.100 -0.159 0.000 1.091 97 Y CB 1.710 40.200 38.460 0.050 0.000 1.182 97 Y HN 0.719 nan 8.280 nan 0.000 0.450 98 Y N 0.441 120.763 120.300 0.036 0.000 2.513 98 Y HA 0.838 5.388 4.550 -0.000 0.000 0.340 98 Y C -1.738 174.211 175.900 0.082 0.000 1.055 98 Y CA -1.940 56.194 58.100 0.057 0.000 1.020 98 Y CB 1.191 39.698 38.460 0.078 0.000 1.301 98 Y HN 0.462 nan 8.280 nan 0.000 0.453 99 I N 3.700 124.405 120.570 0.225 0.000 2.378 99 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 99 I C -0.635 175.607 176.117 0.207 0.000 0.992 99 I CA -0.876 60.497 61.300 0.121 0.000 1.154 99 I CB 1.811 39.840 38.000 0.049 0.000 1.315 99 I HN 0.571 nan 8.210 nan 0.000 0.448 100 K N 5.840 126.359 120.400 0.198 0.000 2.264 100 K HA 0.758 5.078 4.320 -0.000 0.000 0.277 100 K C -0.696 175.991 176.600 0.145 0.000 1.067 100 K CA -0.239 56.169 56.287 0.202 0.000 0.900 100 K CB 1.387 34.029 32.500 0.237 0.000 1.124 100 K HN 0.706 nan 8.250 nan 0.000 0.469 101 A N 3.166 126.052 122.820 0.111 0.000 2.594 101 A HA 0.501 4.821 4.320 -0.000 0.000 0.291 101 A C -0.983 176.639 177.584 0.063 0.000 1.105 101 A CA -0.903 51.177 52.037 0.071 0.000 0.694 101 A CB 0.680 19.706 19.000 0.044 0.000 1.291 101 A HN 0.609 nan 8.150 nan 0.000 0.410 102 L N 0.983 122.233 121.223 0.045 0.000 2.506 102 L HA 0.062 4.402 4.340 -0.000 0.000 0.281 102 L C 1.652 178.545 176.870 0.038 0.000 1.228 102 L CA -0.026 54.837 54.840 0.038 0.000 0.850 102 L CB 0.443 42.517 42.059 0.026 0.000 1.110 102 L HN 0.856 nan 8.230 nan 0.000 0.496 103 S N 0.950 116.673 115.700 0.037 0.000 2.382 103 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 103 S C 1.680 176.300 174.600 0.034 0.000 1.027 103 S CA 1.715 59.938 58.200 0.038 0.000 0.991 103 S CB -0.178 63.043 63.200 0.035 0.000 0.823 103 S HN 0.740 nan 8.310 nan 0.000 0.469 104 K N 1.071 121.487 120.400 0.027 0.000 2.362 104 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 104 K C 0.476 177.089 176.600 0.021 0.000 1.046 104 K CA 1.414 57.715 56.287 0.023 0.000 0.952 104 K CB -0.047 32.464 32.500 0.018 0.000 0.753 104 K HN 0.063 nan 8.250 nan 0.000 0.466 105 D N 0.556 120.969 120.400 0.021 0.000 2.328 105 D HA 0.023 4.663 4.640 -0.000 0.000 0.221 105 D C 1.319 177.633 176.300 0.022 0.000 1.072 105 D CA 0.008 54.017 54.000 0.015 0.000 0.850 105 D CB 0.286 41.091 40.800 0.008 0.000 0.922 105 D HN 0.165 nan 8.370 nan 0.000 0.516 106 L N 1.664 122.908 121.223 0.035 0.000 2.042 106 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 106 L C -0.789 176.109 176.870 0.047 0.000 1.076 106 L CA 1.816 56.685 54.840 0.049 0.000 0.749 106 L CB -0.930 41.163 42.059 0.057 0.000 0.893 106 L HN 0.003 nan 8.230 nan 0.000 0.432 107 P HA -0.243 nan 4.420 nan 0.000 0.215 107 P C 1.304 178.602 177.300 -0.004 0.000 1.157 107 P CA 1.587 64.716 63.100 0.050 0.000 0.874 107 P CB -0.024 31.707 31.700 0.052 0.000 0.790 108 K N 0.346 120.736 120.400 -0.018 0.000 2.097 108 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 108 K C 2.162 178.720 176.600 -0.069 0.000 1.050 108 K CA 1.544 57.797 56.287 -0.057 0.000 0.938 108 K CB -1.291 31.186 32.500 -0.039 0.000 0.718 108 K HN -0.026 nan 8.250 nan 0.000 0.442 109 A N -0.019 122.786 122.820 -0.024 0.000 1.902 109 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 109 A C 2.307 179.900 177.584 0.015 0.000 1.181 109 A CA 1.900 53.937 52.037 -0.001 0.000 0.623 109 A CB -0.786 18.237 19.000 0.039 0.000 0.818 109 A HN 0.107 nan 8.150 nan 0.000 0.443 110 V N -0.042 119.889 119.914 0.029 0.000 2.307 110 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 110 V C 2.517 178.557 176.094 -0.090 0.000 1.045 110 V CA 2.256 64.612 62.300 0.094 0.000 1.024 110 V CB -0.744 31.184 31.823 0.176 0.000 0.651 110 V HN 0.764 nan 8.190 nan 0.000 0.449 111 E N 0.043 120.019 120.200 -0.374 0.000 2.070 111 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 111 E C 2.207 178.606 176.600 -0.335 0.000 1.004 111 E CA 1.645 57.630 56.400 -0.692 0.000 0.805 111 E CB -0.146 29.162 29.700 -0.655 0.000 0.744 111 E HN 0.556 nan 8.360 nan 0.000 0.451 112 L N 0.363 121.472 121.223 -0.189 0.000 2.093 112 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 112 L C 2.564 179.387 176.870 -0.079 0.000 1.085 112 L CA 0.583 55.351 54.840 -0.120 0.000 0.755 112 L CB -0.210 41.793 42.059 -0.094 0.000 0.904 112 L HN 0.215 nan 8.230 nan 0.000 0.435 113 L N -0.594 120.616 121.223 -0.023 0.000 2.046 113 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 113 L C 2.800 179.688 176.870 0.030 0.000 1.077 113 L CA 1.270 56.163 54.840 0.087 0.000 0.747 113 L CB -0.549 41.659 42.059 0.248 0.000 0.896 113 L HN 0.245 nan 8.230 nan 0.000 0.432 114 A N -0.838 121.845 122.820 -0.229 0.000 1.933 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 114 A C 2.081 179.494 177.584 -0.285 0.000 1.175 114 A CA 1.999 53.662 52.037 -0.623 0.000 0.628 114 A CB -0.556 17.886 19.000 -0.931 0.000 0.814 114 A HN 0.388 nan 8.150 nan 0.000 0.444 115 D N -0.183 120.102 120.400 -0.191 0.000 2.117 115 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 115 D C 1.878 178.124 176.300 -0.090 0.000 0.982 115 D CA 1.231 55.158 54.000 -0.121 0.000 0.828 115 D CB -0.124 40.615 40.800 -0.101 0.000 0.967 115 D HN 0.496 nan 8.370 nan 0.000 0.464 116 I N 0.125 120.647 120.570 -0.080 0.000 2.252 116 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 116 I C 2.515 178.545 176.117 -0.145 0.000 1.102 116 I CA 0.499 61.731 61.300 -0.113 0.000 1.385 116 I CB -0.024 37.921 38.000 -0.091 0.000 1.064 116 I HN -0.118 nan 8.210 nan 0.000 0.414 117 V N -0.008 119.883 119.914 -0.039 0.000 2.379 117 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 117 V C 2.183 178.355 176.094 0.131 0.000 1.044 117 V CA 1.823 64.203 62.300 0.134 0.000 1.036 117 V CB -0.392 31.620 31.823 0.315 0.000 0.664 117 V HN 0.468 nan 8.190 nan 0.000 0.453 118 Q N -0.614 119.206 119.800 0.033 0.000 2.390 118 Q HA 0.109 4.449 4.340 -0.000 0.000 0.216 118 Q C 0.827 176.814 176.000 -0.022 0.000 0.916 118 Q CA 0.730 56.546 55.803 0.022 0.000 0.911 118 Q CB 0.217 28.947 28.738 -0.014 0.000 1.035 118 Q HN 0.631 nan 8.270 nan 0.000 0.541 119 N N -0.281 118.390 118.700 -0.049 0.000 2.401 119 N HA 0.149 4.889 4.740 -0.000 0.000 0.264 119 N C -1.156 174.319 175.510 -0.058 0.000 1.238 119 N CA -0.214 52.805 53.050 -0.051 0.000 0.889 119 N CB 0.974 39.430 38.487 -0.053 0.000 1.196 119 N HN 0.077 nan 8.380 nan 0.000 0.511 120 C N 1.271 120.526 119.300 -0.075 0.000 2.693 120 C HA 0.092 4.552 4.460 -0.000 0.000 0.393 120 C C 0.951 175.904 174.990 -0.062 0.000 1.348 120 C CA -0.071 58.896 59.018 -0.085 0.000 1.508 120 C CB -1.806 25.857 27.740 -0.129 0.000 2.295 120 C HN 0.356 nan 8.230 nan 0.000 0.605 121 S N 6.193 121.865 115.700 -0.047 0.000 3.024 121 S HA 0.189 4.659 4.470 -0.000 0.000 0.316 121 S C 0.277 174.859 174.600 -0.030 0.000 1.197 121 S CA -0.214 57.966 58.200 -0.034 0.000 1.097 121 S CB -0.483 62.702 63.200 -0.026 0.000 1.471 121 S HN 0.683 nan 8.310 nan 0.000 0.543 122 L N 3.802 125.005 121.223 -0.034 0.000 2.382 122 L HA 0.191 4.531 4.340 -0.000 0.000 0.259 122 L C 1.000 177.858 176.870 -0.020 0.000 1.291 122 L CA 0.182 55.005 54.840 -0.027 0.000 1.176 122 L CB -0.304 41.730 42.059 -0.042 0.000 1.373 122 L HN 0.378 nan 8.230 nan 0.000 0.426 123 E N 1.707 121.902 120.200 -0.009 0.000 2.324 123 E HA -0.050 4.300 4.350 -0.000 0.000 0.271 123 E C 0.411 177.011 176.600 -0.000 0.000 1.028 123 E CA -0.092 56.304 56.400 -0.006 0.000 0.890 123 E CB 1.058 30.758 29.700 -0.001 0.000 1.004 123 E HN 0.444 nan 8.360 nan 0.000 0.431 124 D N 1.828 122.223 120.400 -0.008 0.000 2.158 124 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 124 D C 1.748 178.052 176.300 0.006 0.000 0.995 124 D CA 1.730 55.725 54.000 -0.008 0.000 0.846 124 D CB 0.120 40.912 40.800 -0.013 0.000 0.941 124 D HN 0.420 nan 8.370 nan 0.000 0.456 125 S N 0.084 115.789 115.700 0.008 0.000 2.402 125 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 125 S C 1.951 176.566 174.600 0.025 0.000 1.021 125 S CA 0.845 59.053 58.200 0.014 0.000 0.974 125 S CB -0.150 63.055 63.200 0.008 0.000 0.800 125 S HN 0.079 nan 8.310 nan 0.000 0.484 126 Q N 1.541 121.359 119.800 0.030 0.000 2.062 126 Q HA 0.095 4.435 4.340 -0.000 0.000 0.196 126 Q C 2.137 178.189 176.000 0.087 0.000 0.967 126 Q CA 1.342 57.172 55.803 0.044 0.000 0.832 126 Q CB -0.488 28.272 28.738 0.035 0.000 0.899 126 Q HN 0.666 nan 8.270 nan 0.000 0.442 127 I N -0.481 120.154 120.570 0.108 0.000 2.454 127 I HA -0.196 3.974 4.170 -0.000 0.000 0.254 127 I C 1.098 177.353 176.117 0.230 0.000 1.156 127 I CA 1.759 63.193 61.300 0.224 0.000 1.433 127 I CB -0.387 37.646 38.000 0.055 0.000 1.082 127 I HN 0.142 nan 8.210 nan 0.000 0.432 128 E N 1.500 121.766 120.200 0.110 0.000 2.112 128 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 128 E C 2.206 178.847 176.600 0.069 0.000 0.979 128 E CA 1.052 57.503 56.400 0.085 0.000 0.814 128 E CB -0.161 29.564 29.700 0.042 0.000 0.762 128 E HN 0.511 nan 8.360 nan 0.000 0.460 129 K N 0.107 120.539 120.400 0.054 0.000 2.155 129 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 129 K C 1.545 178.145 176.600 0.001 0.000 1.052 129 K CA 0.885 57.188 56.287 0.026 0.000 0.948 129 K CB 0.215 32.728 32.500 0.022 0.000 0.728 129 K HN -0.063 nan 8.250 nan 0.000 0.448 130 E N 0.634 120.835 120.200 0.001 0.000 2.152 130 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 130 E C 1.854 178.254 176.600 -0.334 0.000 0.983 130 E CA 0.876 57.185 56.400 -0.152 0.000 0.818 130 E CB -0.061 29.533 29.700 -0.176 0.000 0.758 130 E HN 0.413 nan 8.360 nan 0.000 0.467 131 R N 0.858 121.287 120.500 -0.117 0.000 2.096 131 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 131 R C 1.198 177.443 176.300 -0.092 0.000 1.127 131 R CA 1.539 57.589 56.100 -0.084 0.000 0.968 131 R CB -0.290 30.135 30.300 0.208 0.000 0.861 131 R HN -0.029 nan 8.270 nan 0.000 0.440 132 D N 0.798 121.167 120.400 -0.052 0.000 2.178 132 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 132 D C 2.067 178.335 176.300 -0.055 0.000 0.974 132 D CA 1.028 55.006 54.000 -0.037 0.000 0.841 132 D CB 0.082 40.875 40.800 -0.013 0.000 0.953 132 D HN 0.115 nan 8.370 nan 0.000 0.478 133 V N 1.233 121.097 119.914 -0.085 0.000 2.307 133 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 133 V C 2.487 178.528 176.094 -0.088 0.000 1.045 133 V CA 1.008 63.273 62.300 -0.060 0.000 1.024 133 V CB -0.203 31.610 31.823 -0.017 0.000 0.651 133 V HN 0.154 nan 8.190 nan 0.000 0.449 134 I N -0.593 119.815 120.570 -0.271 0.000 2.252 134 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 134 I C 2.314 178.383 176.117 -0.081 0.000 1.102 134 I CA 1.412 62.552 61.300 -0.266 0.000 1.385 134 I CB -0.337 37.327 38.000 -0.559 0.000 1.064 134 I HN 0.246 nan 8.210 nan 0.000 0.414 135 L N 0.060 121.235 121.223 -0.081 0.000 2.042 135 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 135 L C 2.784 179.649 176.870 -0.008 0.000 1.076 135 L CA 1.242 56.065 54.840 -0.029 0.000 0.749 135 L CB -0.593 41.454 42.059 -0.019 0.000 0.893 135 L HN 0.326 nan 8.230 nan 0.000 0.432 136 Q N 0.081 119.877 119.800 -0.007 0.000 2.084 136 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 136 Q C 2.064 178.078 176.000 0.024 0.000 0.978 136 Q CA 1.516 57.324 55.803 0.009 0.000 0.844 136 Q CB -0.166 28.577 28.738 0.009 0.000 0.898 136 Q HN 0.571 nan 8.270 nan 0.000 0.426 137 E N 0.183 120.408 120.200 0.042 0.000 2.153 137 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 137 E C 2.125 178.753 176.600 0.047 0.000 0.988 137 E CA 0.570 57.015 56.400 0.075 0.000 0.811 137 E CB -0.043 29.755 29.700 0.164 0.000 0.746 137 E HN 0.277 nan 8.360 nan 0.000 0.466 138 L N 0.571 121.809 121.223 0.026 0.000 2.056 138 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 138 L C 2.658 179.529 176.870 0.002 0.000 1.078 138 L CA 1.092 55.932 54.840 -0.001 0.000 0.749 138 L CB -0.357 41.698 42.059 -0.008 0.000 0.901 138 L HN 0.170 nan 8.230 nan 0.000 0.433 139 Q N -0.117 119.690 119.800 0.011 0.000 2.119 139 Q HA -0.237 4.103 4.340 -0.000 0.000 0.201 139 Q C 2.074 178.083 176.000 0.016 0.000 0.972 139 Q CA 1.433 57.245 55.803 0.015 0.000 0.847 139 Q CB 0.144 28.892 28.738 0.016 0.000 0.903 139 Q HN 0.475 nan 8.270 nan 0.000 0.433 140 E N 0.232 120.442 120.200 0.018 0.000 2.051 140 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 140 E C 1.623 178.229 176.600 0.010 0.000 0.991 140 E CA 1.175 57.586 56.400 0.018 0.000 0.799 140 E CB 0.184 29.901 29.700 0.028 0.000 0.748 140 E HN 0.296 nan 8.360 nan 0.000 0.449 141 N N 1.060 119.761 118.700 0.002 0.000 2.309 141 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 141 N C 1.056 176.548 175.510 -0.028 0.000 1.018 141 N CA 1.049 54.087 53.050 -0.020 0.000 0.876 141 N CB -0.266 38.196 38.487 -0.043 0.000 0.972 141 N HN 0.189 nan 8.380 nan 0.000 0.434 142 D N -0.153 120.238 120.400 -0.014 0.000 2.149 142 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 142 D C 1.777 178.101 176.300 0.041 0.000 0.990 142 D CA 1.443 55.444 54.000 0.003 0.000 0.839 142 D CB -0.511 40.306 40.800 0.028 0.000 0.948 142 D HN 0.447 nan 8.370 nan 0.000 0.460 143 T N -2.254 112.315 114.554 0.026 0.000 3.055 143 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 143 T C 1.253 175.958 174.700 0.007 0.000 1.111 143 T CA 0.273 62.387 62.100 0.022 0.000 1.118 143 T CB -0.074 68.802 68.868 0.013 0.000 0.909 143 T HN -0.006 nan 8.240 nan 0.000 0.501 144 S N 1.340 117.040 115.700 0.001 0.000 2.681 144 S HA 0.323 4.792 4.470 -0.000 0.000 0.313 144 S C 1.292 175.875 174.600 -0.028 0.000 1.137 144 S CA -0.660 57.532 58.200 -0.013 0.000 1.045 144 S CB -0.429 62.763 63.200 -0.013 0.000 1.208 144 S HN 0.360 nan 8.310 nan 0.000 0.523 145 M N 3.282 122.829 119.600 -0.088 0.000 2.143 145 M HA -0.180 4.300 4.480 -0.000 0.000 0.258 145 M C 2.542 178.737 176.300 -0.175 0.000 1.071 145 M CA 1.598 56.785 55.300 -0.188 0.000 1.088 145 M CB -0.336 31.824 32.600 -0.733 0.000 1.360 145 M HN 0.681 nan 8.290 nan 0.000 0.404 146 R N 0.680 121.142 120.500 -0.064 0.000 2.080 146 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 146 R C 1.418 177.785 176.300 0.112 0.000 1.137 146 R CA 2.238 58.441 56.100 0.171 0.000 0.943 146 R CB -0.378 30.028 30.300 0.175 0.000 0.846 146 R HN 0.306 nan 8.270 nan 0.000 0.431 147 D N -0.012 120.393 120.400 0.008 0.000 2.144 147 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 147 D C 1.969 178.224 176.300 -0.074 0.000 0.984 147 D CA 1.061 55.041 54.000 -0.033 0.000 0.834 147 D CB -0.113 40.649 40.800 -0.064 0.000 0.955 147 D HN 0.073 nan 8.370 nan 0.000 0.465 148 V N 0.403 120.215 119.914 -0.170 0.000 2.261 148 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 148 V C 2.605 178.372 176.094 -0.545 0.000 1.047 148 V CA 1.219 63.234 62.300 -0.476 0.000 1.015 148 V CB -0.576 30.865 31.823 -0.637 0.000 0.642 148 V HN 0.077 nan 8.190 nan 0.000 0.446 149 V N -0.931 118.853 119.914 -0.217 0.000 2.407 149 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 149 V C 2.183 178.266 176.094 -0.018 0.000 1.055 149 V CA 2.083 64.353 62.300 -0.049 0.000 1.049 149 V CB -0.837 31.072 31.823 0.143 0.000 0.662 149 V HN 0.429 nan 8.190 nan 0.000 0.455 150 F N 0.537 120.470 119.950 -0.029 0.000 2.206 150 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 150 F C 2.410 178.335 175.800 0.208 0.000 1.090 150 F CA 1.395 59.425 58.000 0.049 0.000 1.323 150 F CB -0.440 38.537 39.000 -0.038 0.000 1.028 150 F HN 0.156 nan 8.300 nan 0.000 0.492 151 N N -0.619 118.205 118.700 0.207 0.000 2.120 151 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 151 N C 1.836 177.497 175.510 0.252 0.000 1.024 151 N CA 1.227 54.358 53.050 0.135 0.000 0.852 151 N CB -0.589 37.880 38.487 -0.032 0.000 1.003 151 N HN 0.170 nan 8.380 nan 0.000 0.424 152 Y N 0.886 121.213 120.300 0.046 0.000 2.181 152 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 152 Y C 2.238 178.151 175.900 0.021 0.000 1.146 152 Y CA 0.254 58.356 58.100 0.004 0.000 1.164 152 Y CB -1.009 37.426 38.460 -0.043 0.000 0.982 152 Y HN 0.014 nan 8.280 nan 0.000 0.515 153 L N -0.385 120.955 121.223 0.195 0.000 2.046 153 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 153 L C 2.139 179.029 176.870 0.033 0.000 1.077 153 L CA 1.956 56.824 54.840 0.047 0.000 0.747 153 L CB -0.777 41.229 42.059 -0.088 0.000 0.896 153 L HN 0.166 nan 8.230 nan 0.000 0.432 154 H N -0.834 118.334 119.070 0.165 0.000 2.357 154 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 154 H C 2.189 177.643 175.328 0.209 0.000 1.082 154 H CA 1.451 57.679 56.048 0.301 0.000 1.342 154 H CB -0.397 29.555 29.762 0.318 0.000 1.389 154 H HN 0.488 nan 8.280 nan 0.000 0.511 155 A N -0.536 122.433 122.820 0.249 0.000 1.933 155 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 155 A C 2.431 180.028 177.584 0.021 0.000 1.175 155 A CA 2.218 54.331 52.037 0.127 0.000 0.628 155 A CB -0.887 18.177 19.000 0.106 0.000 0.814 155 A HN 0.461 nan 8.150 nan 0.000 0.444 156 T N -1.397 113.132 114.554 -0.041 0.000 2.976 156 T HA 0.245 4.595 4.350 -0.000 0.000 0.257 156 T C 1.987 176.520 174.700 -0.279 0.000 1.051 156 T CA 1.406 63.420 62.100 -0.143 0.000 1.141 156 T CB -0.340 68.445 68.868 -0.139 0.000 0.881 156 T HN 0.476 nan 8.240 nan 0.000 0.461 157 A N 0.459 123.037 122.820 -0.403 0.000 1.872 157 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 157 A C 1.237 178.355 177.584 -0.776 0.000 1.187 157 A CA 1.007 52.514 52.037 -0.883 0.000 0.614 157 A CB -0.613 17.745 19.000 -1.071 0.000 0.826 157 A HN 0.549 nan 8.150 nan 0.000 0.442 158 F N 0.873 120.744 119.950 -0.131 0.000 2.730 158 F HA 0.262 4.789 4.527 -0.000 0.000 0.295 158 F C 0.602 176.368 175.800 -0.056 0.000 1.143 158 F CA -0.657 57.311 58.000 -0.053 0.000 1.367 158 F CB -0.597 38.406 39.000 0.005 0.000 0.970 158 F HN 0.201 nan 8.300 nan 0.000 0.514 159 Q N 0.910 120.714 119.800 0.008 0.000 3.042 159 Q HA 0.010 4.349 4.340 -0.000 0.000 0.358 159 Q C 1.434 177.441 176.000 0.013 0.000 1.064 159 Q CA 1.107 56.900 55.803 -0.017 0.000 1.188 159 Q CB -0.076 28.613 28.738 -0.081 0.000 0.967 159 Q HN 0.774 nan 8.270 nan 0.000 0.414 160 G N 2.480 111.289 108.800 0.014 0.000 2.203 160 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 160 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 160 G C 0.149 175.062 174.900 0.023 0.000 1.012 160 G CA 0.602 45.709 45.100 0.012 0.000 0.749 160 G HN 0.740 nan 8.290 nan 0.000 0.512 161 T N -4.205 110.374 114.554 0.042 0.000 2.942 161 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 161 T C -1.153 173.541 174.700 -0.010 0.000 1.044 161 T CA -1.199 60.917 62.100 0.027 0.000 1.023 161 T CB 2.772 71.679 68.868 0.065 0.000 1.123 161 T HN -0.146 nan 8.240 nan 0.000 0.512 162 P HA -0.053 nan 4.420 nan 0.000 0.217 162 P C 1.456 178.672 177.300 -0.139 0.000 1.148 162 P CA 0.401 63.447 63.100 -0.089 0.000 0.828 162 P CB 0.006 31.632 31.700 -0.124 0.000 0.783 163 L N -0.889 120.201 121.223 -0.222 0.000 2.291 163 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 163 L C 2.194 179.015 176.870 -0.081 0.000 1.120 163 L CA 1.212 55.822 54.840 -0.382 0.000 0.799 163 L CB -1.852 39.622 42.059 -0.976 0.000 0.925 163 L HN -0.097 nan 8.230 nan 0.000 0.446 164 A N -1.226 121.641 122.820 0.078 0.000 2.019 164 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 164 A C 1.239 178.870 177.584 0.079 0.000 1.164 164 A CA 0.470 52.599 52.037 0.153 0.000 0.644 164 A CB -0.455 18.610 19.000 0.109 0.000 0.805 164 A HN 0.519 nan 8.150 nan 0.000 0.449 165 Q N 1.026 120.830 119.800 0.008 0.000 2.352 165 Q HA 0.365 4.704 4.340 -0.000 0.000 0.260 165 Q C 0.268 176.237 176.000 -0.053 0.000 0.976 165 Q CA 0.039 55.830 55.803 -0.020 0.000 0.881 165 Q CB 0.734 29.452 28.738 -0.032 0.000 1.235 165 Q HN 0.557 nan 8.270 nan 0.000 0.419 166 S N 0.279 115.943 115.700 -0.060 0.000 2.617 166 S HA 0.173 4.643 4.470 -0.000 0.000 0.269 166 S C 1.078 175.603 174.600 -0.123 0.000 1.292 166 S CA -0.912 57.223 58.200 -0.108 0.000 1.010 166 S CB 1.106 64.242 63.200 -0.107 0.000 0.944 166 S HN 0.446 nan 8.310 nan 0.000 0.536 167 V N 1.582 121.401 119.914 -0.159 0.000 2.343 167 V HA -0.142 3.977 4.120 -0.000 0.000 0.247 167 V C 2.521 178.475 176.094 -0.235 0.000 1.051 167 V CA 2.185 64.397 62.300 -0.147 0.000 1.036 167 V CB -1.283 30.463 31.823 -0.127 0.000 0.654 167 V HN 0.870 nan 8.190 nan 0.000 0.451 168 E N 0.225 120.166 120.200 -0.431 0.000 2.153 168 E HA 0.211 4.561 4.350 -0.000 0.000 0.194 168 E C 1.197 177.699 176.600 -0.163 0.000 0.988 168 E CA 0.849 56.912 56.400 -0.561 0.000 0.811 168 E CB -0.354 29.015 29.700 -0.553 0.000 0.746 168 E HN 0.698 nan 8.360 nan 0.000 0.466 169 G N 0.562 109.296 108.800 -0.109 0.000 2.795 169 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.664 169 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.664 169 G C -2.619 172.262 174.900 -0.032 0.000 1.381 169 G CA -0.549 44.527 45.100 -0.040 0.000 0.853 169 G HN 0.049 nan 8.290 nan 0.000 0.545 170 P HA 0.395 nan 4.420 nan 0.000 0.278 170 P C 1.108 178.412 177.300 0.007 0.000 1.258 170 P CA 0.181 63.278 63.100 -0.005 0.000 0.811 170 P CB 1.137 32.836 31.700 -0.001 0.000 1.063 171 S N 0.226 115.929 115.700 0.006 0.000 2.387 171 S HA -0.238 4.232 4.470 -0.000 0.000 0.230 171 S C 1.769 176.382 174.600 0.021 0.000 1.035 171 S CA 1.787 59.995 58.200 0.013 0.000 1.014 171 S CB -0.766 62.440 63.200 0.010 0.000 0.836 171 S HN 0.683 nan 8.310 nan 0.000 0.466 172 E N 2.182 122.392 120.200 0.016 0.000 2.085 172 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 172 E C 1.665 178.278 176.600 0.022 0.000 0.994 172 E CA 1.466 57.875 56.400 0.015 0.000 0.801 172 E CB -0.238 29.466 29.700 0.007 0.000 0.743 172 E HN 0.359 nan 8.360 nan 0.000 0.453 173 N N -0.388 118.327 118.700 0.025 0.000 2.331 173 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 173 N C 1.649 177.203 175.510 0.072 0.000 1.019 173 N CA 1.084 54.152 53.050 0.031 0.000 0.881 173 N CB -0.068 38.432 38.487 0.023 0.000 0.972 173 N HN 0.090 nan 8.380 nan 0.000 0.435 174 V N 1.990 121.968 119.914 0.106 0.000 2.323 174 V HA -0.177 3.942 4.120 -0.000 0.000 0.244 174 V C 2.255 178.480 176.094 0.217 0.000 1.041 174 V CA 1.710 64.135 62.300 0.209 0.000 1.025 174 V CB -0.397 31.487 31.823 0.102 0.000 0.656 174 V HN 0.432 nan 8.190 nan 0.000 0.451 175 R N 1.662 122.225 120.500 0.105 0.000 2.276 175 R HA -0.055 4.285 4.340 -0.000 0.000 0.203 175 R C 2.017 178.340 176.300 0.039 0.000 1.017 175 R CA 1.266 57.410 56.100 0.075 0.000 1.010 175 R CB -0.305 30.021 30.300 0.044 0.000 0.900 175 R HN 0.584 nan 8.270 nan 0.000 0.469 176 K N 0.389 120.801 120.400 0.020 0.000 2.348 176 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 176 K C 0.100 176.664 176.600 -0.060 0.000 1.052 176 K CA -0.334 55.944 56.287 -0.015 0.000 1.004 176 K CB 0.252 32.746 32.500 -0.010 0.000 0.873 176 K HN 0.016 nan 8.250 nan 0.000 0.523 177 L N 3.953 125.119 121.223 -0.095 0.000 2.584 177 L HA -0.008 4.332 4.340 -0.000 0.000 0.272 177 L C 0.287 176.989 176.870 -0.280 0.000 1.195 177 L CA 0.569 55.281 54.840 -0.213 0.000 0.920 177 L CB 0.711 42.566 42.059 -0.341 0.000 1.173 177 L HN 0.378 nan 8.230 nan 0.000 0.489 178 S N 4.609 120.183 115.700 -0.210 0.000 2.693 178 S HA 0.428 4.898 4.470 -0.000 0.000 0.276 178 S C 1.227 175.703 174.600 -0.206 0.000 1.192 178 S CA -0.708 57.387 58.200 -0.176 0.000 0.994 178 S CB 1.316 64.454 63.200 -0.103 0.000 1.012 178 S HN 0.613 nan 8.310 nan 0.000 0.550 179 R N 0.323 120.730 120.500 -0.154 0.000 2.091 179 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 179 R C 2.303 178.545 176.300 -0.097 0.000 1.136 179 R CA 1.643 57.665 56.100 -0.129 0.000 0.959 179 R CB -1.277 28.972 30.300 -0.085 0.000 0.856 179 R HN 0.871 nan 8.270 nan 0.000 0.437 180 A N 0.893 123.668 122.820 -0.074 0.000 1.930 180 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 180 A C 1.766 179.326 177.584 -0.039 0.000 1.175 180 A CA 1.550 53.560 52.037 -0.046 0.000 0.627 180 A CB -0.394 18.585 19.000 -0.034 0.000 0.815 180 A HN 0.286 nan 8.150 nan 0.000 0.443 181 D N 0.003 120.364 120.400 -0.065 0.000 2.149 181 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 181 D C 1.904 178.186 176.300 -0.030 0.000 0.990 181 D CA 1.188 55.157 54.000 -0.052 0.000 0.839 181 D CB -0.083 40.655 40.800 -0.103 0.000 0.948 181 D HN 0.493 nan 8.370 nan 0.000 0.460 182 L N 0.297 121.472 121.223 -0.080 0.000 2.162 182 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 182 L C 2.508 179.394 176.870 0.027 0.000 1.086 182 L CA 0.974 55.782 54.840 -0.054 0.000 0.778 182 L CB -0.602 41.369 42.059 -0.146 0.000 0.928 182 L HN -0.028 nan 8.230 nan 0.000 0.446 183 T N -1.715 112.836 114.554 -0.005 0.000 2.821 183 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 183 T C 1.743 176.466 174.700 0.039 0.000 1.046 183 T CA 0.926 63.028 62.100 0.003 0.000 1.139 183 T CB -0.175 68.684 68.868 -0.014 0.000 0.871 183 T HN 0.236 nan 8.240 nan 0.000 0.454 184 E N 0.412 120.644 120.200 0.054 0.000 2.077 184 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 184 E C 1.941 178.619 176.600 0.130 0.000 0.989 184 E CA 1.089 57.530 56.400 0.069 0.000 0.800 184 E CB -0.245 29.491 29.700 0.060 0.000 0.746 184 E HN 0.702 nan 8.360 nan 0.000 0.452 185 Y N 0.949 121.285 120.300 0.061 0.000 2.145 185 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 185 Y C 2.250 178.268 175.900 0.196 0.000 1.145 185 Y CA 1.434 59.643 58.100 0.183 0.000 1.148 185 Y CB -0.314 38.220 38.460 0.123 0.000 0.981 185 Y HN -0.028 nan 8.280 nan 0.000 0.507 186 L N -0.159 121.161 121.223 0.163 0.000 2.046 186 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 186 L C 2.869 179.745 176.870 0.010 0.000 1.077 186 L CA 1.800 56.615 54.840 -0.043 0.000 0.747 186 L CB -0.746 41.227 42.059 -0.144 0.000 0.896 186 L HN 0.433 nan 8.230 nan 0.000 0.432 187 S N -0.617 115.094 115.700 0.019 0.000 2.383 187 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 187 S C 2.140 176.702 174.600 -0.064 0.000 1.026 187 S CA 0.637 58.852 58.200 0.026 0.000 0.981 187 S CB -0.328 62.891 63.200 0.032 0.000 0.818 187 S HN 0.322 nan 8.310 nan 0.000 0.472 188 R N -0.014 120.403 120.500 -0.139 0.000 2.115 188 R HA 0.042 4.382 4.340 -0.000 0.000 0.226 188 R C 2.004 177.994 176.300 -0.517 0.000 1.100 188 R CA 1.464 57.355 56.100 -0.348 0.000 0.980 188 R CB -0.317 29.731 30.300 -0.421 0.000 0.875 188 R HN 0.662 nan 8.270 nan 0.000 0.445 189 H N -2.325 116.634 119.070 -0.184 0.000 2.695 189 H HA 0.079 4.635 4.556 -0.000 0.000 0.267 189 H C 0.191 175.486 175.328 -0.054 0.000 0.973 189 H CA 0.242 56.155 56.048 -0.226 0.000 1.223 189 H CB 0.338 29.789 29.762 -0.518 0.000 1.442 189 H HN 0.041 nan 8.280 nan 0.000 0.478 190 Y N 2.745 123.016 120.300 -0.048 0.000 2.930 190 Y HA 0.193 4.743 4.550 -0.000 0.000 0.386 190 Y C 0.207 176.159 175.900 0.087 0.000 1.185 190 Y CA -0.141 57.980 58.100 0.035 0.000 1.922 190 Y CB -0.375 38.132 38.460 0.078 0.000 2.006 190 Y HN -0.141 nan 8.280 nan 0.000 0.431 191 K N -0.383 120.093 120.400 0.127 0.000 2.221 191 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 191 K C 0.920 177.602 176.600 0.137 0.000 0.944 191 K CA -0.261 56.127 56.287 0.168 0.000 0.823 191 K CB 1.951 34.403 32.500 -0.080 0.000 1.113 191 K HN 0.288 nan 8.250 nan 0.000 0.431 192 A N 4.667 127.616 122.820 0.215 0.000 1.915 192 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 192 A C -0.592 177.034 177.584 0.070 0.000 1.198 192 A CA 1.620 53.739 52.037 0.136 0.000 0.647 192 A CB -1.404 17.684 19.000 0.148 0.000 0.825 192 A HN 0.634 nan 8.150 nan 0.000 0.456 193 P HA -0.070 nan 4.420 nan 0.000 0.236 193 P C 0.353 177.661 177.300 0.013 0.000 1.172 193 P CA 0.889 64.010 63.100 0.034 0.000 0.759 193 P CB -0.150 31.572 31.700 0.036 0.000 0.843 194 R N -1.375 119.125 120.500 -0.000 0.000 2.596 194 R HA 0.404 4.744 4.340 -0.000 0.000 0.369 194 R C 0.517 176.793 176.300 -0.040 0.000 1.042 194 R CA -0.063 56.021 56.100 -0.027 0.000 1.120 194 R CB 0.391 30.651 30.300 -0.066 0.000 1.353 194 R HN 0.177 nan 8.270 nan 0.000 0.564 195 M N 0.864 120.452 119.600 -0.019 0.000 2.393 195 M HA 0.407 4.887 4.480 -0.000 0.000 0.299 195 M C -1.181 175.107 176.300 -0.021 0.000 1.103 195 M CA -0.964 54.322 55.300 -0.022 0.000 0.910 195 M CB 3.082 35.670 32.600 -0.021 0.000 1.659 195 M HN -0.240 nan 8.290 nan 0.000 0.445 196 V N 3.814 123.737 119.914 0.016 0.000 2.444 196 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 196 V C -0.807 175.308 176.094 0.034 0.000 1.022 196 V CA -0.735 61.569 62.300 0.007 0.000 0.850 196 V CB 1.914 33.741 31.823 0.007 0.000 0.992 196 V HN 0.695 nan 8.190 nan 0.000 0.426 197 L N 5.547 126.727 121.223 -0.072 0.000 2.302 197 L HA 0.757 5.096 4.340 -0.000 0.000 0.285 197 L C 0.481 177.369 176.870 0.029 0.000 1.090 197 L CA 0.334 55.135 54.840 -0.065 0.000 0.866 197 L CB 0.333 42.218 42.059 -0.291 0.000 1.244 197 L HN 0.766 nan 8.230 nan 0.000 0.435 198 A N 4.369 127.261 122.820 0.120 0.000 2.312 198 A HA 0.948 5.268 4.320 -0.000 0.000 0.326 198 A C -0.480 177.164 177.584 0.100 0.000 1.172 198 A CA 0.039 52.101 52.037 0.041 0.000 0.821 198 A CB 1.141 20.047 19.000 -0.155 0.000 1.166 198 A HN 0.977 nan 8.150 nan 0.000 0.493 199 A N 0.450 123.302 122.820 0.053 0.000 2.549 199 A HA 0.877 5.197 4.320 -0.000 0.000 0.297 199 A C -0.563 177.043 177.584 0.036 0.000 1.061 199 A CA 0.079 52.161 52.037 0.075 0.000 0.690 199 A CB 1.424 20.480 19.000 0.095 0.000 1.287 199 A HN 2.480 nan 8.150 nan 0.000 0.402 200 A N 0.563 123.407 122.820 0.040 0.000 2.427 200 A HA 0.996 5.316 4.320 -0.000 0.000 0.298 200 A C 0.156 177.760 177.584 0.033 0.000 1.036 200 A CA 0.284 52.332 52.037 0.018 0.000 0.701 200 A CB 1.116 20.109 19.000 -0.012 0.000 1.250 200 A HN 2.855 nan 8.150 nan 0.000 0.412 201 G N 0.158 108.975 108.800 0.027 0.000 2.302 201 G HA2 0.477 4.437 3.960 -0.000 0.000 0.264 201 G HA3 0.477 4.437 3.960 -0.000 0.000 0.264 201 G C 0.275 175.193 174.900 0.030 0.000 1.335 201 G CA 0.040 45.157 45.100 0.030 0.000 0.982 201 G HN 1.760 nan 8.290 nan 0.000 0.473 202 G N 0.619 109.438 108.800 0.031 0.000 3.102 202 G HA2 0.630 4.590 3.960 -0.000 0.000 0.264 202 G HA3 0.630 4.590 3.960 -0.000 0.000 0.264 202 G C 0.073 174.994 174.900 0.035 0.000 0.788 202 G CA 0.929 46.047 45.100 0.030 0.000 2.029 202 G HN 1.564 nan 8.290 nan 0.000 0.608 203 L N -1.865 119.382 121.223 0.040 0.000 2.422 203 L HA 0.706 5.045 4.340 -0.000 0.000 0.264 203 L C -0.198 176.705 176.870 0.054 0.000 0.984 203 L CA -1.302 53.566 54.840 0.047 0.000 0.819 203 L CB 1.675 43.767 42.059 0.056 0.000 1.330 203 L HN 0.187 nan 8.230 nan 0.000 0.410 204 E N 0.504 120.735 120.200 0.052 0.000 2.343 204 E HA 0.076 4.426 4.350 -0.000 0.000 0.269 204 E C -0.171 176.484 176.600 0.091 0.000 1.047 204 E CA -0.555 55.885 56.400 0.066 0.000 0.874 204 E CB 1.445 31.173 29.700 0.048 0.000 1.033 204 E HN 0.843 nan 8.360 nan 0.000 0.409 205 H N 2.513 121.590 119.070 0.012 0.000 2.389 205 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 205 H C 1.796 177.134 175.328 0.017 0.000 1.081 205 H CA 1.666 57.722 56.048 0.012 0.000 1.345 205 H CB 0.311 30.076 29.762 0.004 0.000 1.393 205 H HN 0.407 nan 8.280 nan 0.000 0.520 206 R N 0.164 120.642 120.500 -0.037 0.000 2.105 206 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 206 R C 2.319 178.575 176.300 -0.073 0.000 1.135 206 R CA 1.366 57.421 56.100 -0.075 0.000 0.967 206 R CB -0.233 30.063 30.300 -0.006 0.000 0.861 206 R HN 0.572 nan 8.270 nan 0.000 0.442 207 Q N 0.323 120.103 119.800 -0.033 0.000 2.084 207 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 207 Q C 2.151 178.142 176.000 -0.014 0.000 0.978 207 Q CA 1.256 57.055 55.803 -0.008 0.000 0.844 207 Q CB -0.050 28.699 28.738 0.018 0.000 0.898 207 Q HN 0.167 nan 8.270 nan 0.000 0.426 208 L N 0.245 121.438 121.223 -0.050 0.000 2.072 208 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 208 L C 2.203 179.029 176.870 -0.073 0.000 1.079 208 L CA 1.112 55.929 54.840 -0.038 0.000 0.752 208 L CB -0.498 41.545 42.059 -0.026 0.000 0.906 208 L HN 0.193 nan 8.230 nan 0.000 0.436 209 L N -0.635 120.465 121.223 -0.204 0.000 2.083 209 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 209 L C 2.063 178.899 176.870 -0.056 0.000 1.083 209 L CA 1.705 56.448 54.840 -0.161 0.000 0.752 209 L CB -0.777 41.131 42.059 -0.252 0.000 0.899 209 L HN 0.307 nan 8.230 nan 0.000 0.433 210 D N -0.521 119.852 120.400 -0.045 0.000 2.104 210 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 210 D C 2.275 178.584 176.300 0.016 0.000 0.994 210 D CA 1.629 55.621 54.000 -0.015 0.000 0.830 210 D CB -0.125 40.669 40.800 -0.011 0.000 0.959 210 D HN 0.356 nan 8.370 nan 0.000 0.452 211 L N 0.555 121.818 121.223 0.067 0.000 2.141 211 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 211 L C 2.507 179.533 176.870 0.261 0.000 1.094 211 L CA 0.888 55.834 54.840 0.178 0.000 0.763 211 L CB -0.256 41.940 42.059 0.228 0.000 0.908 211 L HN -0.043 nan 8.230 nan 0.000 0.437 212 A N -0.964 121.982 122.820 0.210 0.000 1.929 212 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 212 A C 2.248 179.969 177.584 0.229 0.000 1.176 212 A CA 1.032 53.245 52.037 0.293 0.000 0.628 212 A CB -0.251 18.806 19.000 0.094 0.000 0.816 212 A HN 0.342 nan 8.150 nan 0.000 0.444 213 Q N -0.336 119.521 119.800 0.094 0.000 2.172 213 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 213 Q C 1.879 177.868 176.000 -0.018 0.000 0.964 213 Q CA 0.992 56.819 55.803 0.041 0.000 0.855 213 Q CB -0.198 28.544 28.738 0.006 0.000 0.918 213 Q HN 0.606 nan 8.270 nan 0.000 0.444 214 K N -0.335 120.014 120.400 -0.084 0.000 2.155 214 K HA -0.104 4.215 4.320 -0.000 0.000 0.203 214 K C 1.213 177.501 176.600 -0.520 0.000 1.052 214 K CA 0.932 57.023 56.287 -0.327 0.000 0.948 214 K CB 0.297 32.525 32.500 -0.454 0.000 0.728 214 K HN 0.346 nan 8.250 nan 0.000 0.448 215 H N -2.888 116.194 119.070 0.018 0.000 3.400 215 H HA 0.097 4.653 4.556 -0.000 0.000 0.251 215 H C 1.045 176.205 175.328 -0.280 0.000 1.040 215 H CA 0.101 56.068 56.048 -0.135 0.000 1.175 215 H CB 0.379 30.021 29.762 -0.201 0.000 1.487 215 H HN 0.048 nan 8.280 nan 0.000 0.505 216 F N 1.274 121.282 119.950 0.096 0.000 2.678 216 F HA 0.185 4.712 4.527 -0.000 0.000 0.291 216 F C 1.171 176.986 175.800 0.026 0.000 1.123 216 F CA 0.007 58.048 58.000 0.068 0.000 1.395 216 F CB 0.511 39.556 39.000 0.075 0.000 1.121 216 F HN -0.225 nan 8.300 nan 0.000 0.592 217 S N 0.273 116.060 115.700 0.146 0.000 2.537 217 S HA 0.389 4.859 4.470 -0.000 0.000 0.286 217 S C 0.897 175.505 174.600 0.012 0.000 1.299 217 S CA 0.732 58.968 58.200 0.060 0.000 1.067 217 S CB 0.204 63.418 63.200 0.023 0.000 0.864 217 S HN 0.622 nan 8.310 nan 0.000 0.494 218 G N 2.230 111.022 108.800 -0.014 0.000 2.245 218 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.130 218 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.130 218 G C -0.058 174.791 174.900 -0.086 0.000 1.040 218 G CA -0.501 44.568 45.100 -0.052 0.000 0.713 218 G HN 0.641 nan 8.290 nan 0.000 0.488 219 L N 0.776 121.935 121.223 -0.108 0.000 3.298 219 L HA 0.316 4.656 4.340 -0.000 0.000 0.296 219 L C 1.637 178.273 176.870 -0.390 0.000 1.237 219 L CA 0.538 55.233 54.840 -0.241 0.000 1.038 219 L CB 0.444 42.490 42.059 -0.022 0.000 1.423 219 L HN 0.416 nan 8.230 nan 0.000 0.605 220 S N -1.194 114.367 115.700 -0.233 0.000 4.213 220 S HA 0.698 5.168 4.470 -0.000 0.000 0.198 220 S C 1.403 175.903 174.600 -0.166 0.000 0.970 220 S CA 0.468 58.575 58.200 -0.155 0.000 1.707 220 S CB 0.568 63.740 63.200 -0.047 0.000 0.685 220 S HN 0.275 nan 8.310 nan 0.000 0.736 221 G N 0.718 109.471 108.800 -0.079 0.000 5.266 221 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.262 221 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.262 221 G C 0.396 175.285 174.900 -0.018 0.000 1.359 221 G CA 1.133 46.200 45.100 -0.054 0.000 0.955 221 G HN 1.749 nan 8.290 nan 0.000 0.754 222 T N -1.054 113.494 114.554 -0.010 0.000 3.172 222 T HA 0.586 4.935 4.350 -0.000 0.000 0.320 222 T C -2.009 172.801 174.700 0.184 0.000 1.085 222 T CA -0.344 61.795 62.100 0.064 0.000 1.052 222 T CB 1.361 70.263 68.868 0.056 0.000 1.107 222 T HN 0.876 nan 8.240 nan 0.000 0.458 223 Y N 2.602 122.906 120.300 0.007 0.000 2.615 223 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 223 Y C 0.874 176.775 175.900 0.002 0.000 1.089 223 Y CA -0.896 57.207 58.100 0.005 0.000 1.049 223 Y CB 2.155 40.621 38.460 0.010 0.000 1.296 223 Y HN 1.047 nan 8.280 nan 0.000 0.470 224 D N 0.403 120.719 120.400 -0.140 0.000 4.344 224 D HA -0.362 4.278 4.640 -0.000 0.000 0.144 224 D C 1.180 177.441 176.300 -0.066 0.000 0.730 224 D CA 2.473 56.377 54.000 -0.159 0.000 1.156 224 D CB -0.677 40.060 40.800 -0.104 0.000 0.570 224 D HN 0.824 nan 8.370 nan 0.000 0.533 225 E N -1.663 118.522 120.200 -0.025 0.000 4.201 225 E HA -0.403 3.947 4.350 -0.000 0.000 0.197 225 E C 0.962 177.552 176.600 -0.017 0.000 1.283 225 E CA 2.050 58.445 56.400 -0.008 0.000 2.240 225 E CB -1.242 28.466 29.700 0.013 0.000 1.878 225 E HN 0.559 nan 8.360 nan 0.000 0.315 226 D N -0.133 120.255 120.400 -0.020 0.000 2.144 226 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 226 D C 0.117 176.398 176.300 -0.031 0.000 0.978 226 D CA 1.419 55.407 54.000 -0.020 0.000 0.833 226 D CB 0.114 40.905 40.800 -0.014 0.000 0.961 226 D HN 0.238 nan 8.370 nan 0.000 0.470 227 A N 1.119 123.907 122.820 -0.055 0.000 2.586 227 A HA 0.462 4.782 4.320 -0.000 0.000 0.320 227 A C -0.710 176.827 177.584 -0.079 0.000 1.281 227 A CA -0.533 51.466 52.037 -0.064 0.000 0.775 227 A CB 1.109 20.061 19.000 -0.079 0.000 1.122 227 A HN -0.048 nan 8.150 nan 0.000 0.470 228 V N 4.302 124.187 119.914 -0.048 0.000 2.353 228 V HA 0.386 4.506 4.120 -0.000 0.000 0.264 228 V C -2.038 174.046 176.094 -0.018 0.000 1.049 228 V CA -0.891 61.387 62.300 -0.038 0.000 0.896 228 V CB 0.615 32.428 31.823 -0.018 0.000 1.025 228 V HN 0.793 nan 8.190 nan 0.000 0.475 229 P HA 0.444 nan 4.420 nan 0.000 0.247 229 P C -0.434 176.921 177.300 0.091 0.000 1.683 229 P CA -0.250 62.870 63.100 0.034 0.000 1.143 229 P CB 0.842 32.552 31.700 0.017 0.000 1.577 230 T N 2.891 117.483 114.554 0.063 0.000 2.875 230 T HA 0.396 4.746 4.350 -0.000 0.000 0.284 230 T C 0.515 175.229 174.700 0.024 0.000 0.995 230 T CA -0.626 61.512 62.100 0.063 0.000 1.060 230 T CB 1.023 69.917 68.868 0.043 0.000 0.967 230 T HN 0.174 nan 8.240 nan 0.000 0.476 231 L N 3.299 124.511 121.223 -0.019 0.000 2.410 231 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 231 L C 1.107 177.944 176.870 -0.055 0.000 1.144 231 L CA -0.424 54.349 54.840 -0.112 0.000 0.863 231 L CB 0.434 42.358 42.059 -0.226 0.000 1.140 231 L HN 0.796 nan 8.230 nan 0.000 0.463 232 S N 3.563 119.231 115.700 -0.054 0.000 2.565 232 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 232 S C -2.251 172.333 174.600 -0.027 0.000 1.309 232 S CA -1.411 56.774 58.200 -0.024 0.000 1.043 232 S CB 0.805 63.997 63.200 -0.014 0.000 0.939 232 S HN 0.346 nan 8.310 nan 0.000 0.504 233 P HA 0.249 nan 4.420 nan 0.000 0.268 233 P C -0.989 176.329 177.300 0.030 0.000 1.208 233 P CA -0.521 62.594 63.100 0.025 0.000 0.777 233 P CB 0.206 31.937 31.700 0.053 0.000 0.875 234 C N 2.948 122.279 119.300 0.052 0.000 2.271 234 C HA 0.343 4.803 4.460 -0.000 0.000 0.323 234 C C 0.772 175.906 174.990 0.240 0.000 1.245 234 C CA -0.655 58.421 59.018 0.097 0.000 1.548 234 C CB -0.434 27.294 27.740 -0.020 0.000 2.214 234 C HN 0.575 nan 8.230 nan 0.000 0.477 235 R N 2.795 123.413 120.500 0.197 0.000 2.458 235 R HA 0.113 4.453 4.340 -0.000 0.000 0.303 235 R C -0.667 175.796 176.300 0.272 0.000 1.013 235 R CA 0.064 56.286 56.100 0.204 0.000 1.026 235 R CB 0.207 30.578 30.300 0.117 0.000 0.948 235 R HN 0.692 nan 8.270 nan 0.000 0.417 236 F N 3.827 123.837 119.950 0.101 0.000 2.396 236 F HA 0.259 4.786 4.527 -0.000 0.000 0.343 236 F C -0.651 175.116 175.800 -0.054 0.000 1.104 236 F CA 0.156 58.131 58.000 -0.042 0.000 1.161 236 F CB 1.397 40.355 39.000 -0.070 0.000 1.146 236 F HN 0.416 nan 8.300 nan 0.000 0.522 237 T N 4.766 118.989 114.554 -0.552 0.000 2.812 237 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 237 T C 0.072 174.416 174.700 -0.593 0.000 0.990 237 T CA -0.518 61.357 62.100 -0.375 0.000 0.960 237 T CB 1.354 70.061 68.868 -0.268 0.000 0.948 237 T HN 0.917 nan 8.240 nan 0.000 0.438 238 G N 2.530 111.233 108.800 -0.162 0.000 2.346 238 G HA2 0.471 4.431 3.960 -0.000 0.000 0.275 238 G HA3 0.471 4.431 3.960 -0.000 0.000 0.275 238 G C 0.016 174.788 174.900 -0.213 0.000 1.190 238 G CA -0.253 44.841 45.100 -0.010 0.000 1.015 238 G HN 0.895 nan 8.290 nan 0.000 0.441 239 S N 1.336 116.884 115.700 -0.253 0.000 2.643 239 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 239 S C -1.141 173.337 174.600 -0.203 0.000 1.166 239 S CA -1.002 56.973 58.200 -0.375 0.000 0.815 239 S CB 2.120 65.141 63.200 -0.299 0.000 1.139 239 S HN 0.681 nan 8.310 nan 0.000 0.472 240 Q N 0.199 119.880 119.800 -0.197 0.000 2.347 240 Q HA 0.722 5.062 4.340 -0.000 0.000 0.271 240 Q C -1.926 174.036 176.000 -0.063 0.000 1.064 240 Q CA -0.726 55.062 55.803 -0.024 0.000 0.800 240 Q CB 2.002 30.797 28.738 0.095 0.000 1.304 240 Q HN 0.792 nan 8.270 nan 0.000 0.438 241 I N 3.048 123.595 120.570 -0.038 0.000 2.418 241 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 241 I C -1.542 174.563 176.117 -0.020 0.000 1.008 241 I CA -0.561 60.683 61.300 -0.094 0.000 1.104 241 I CB 0.966 38.844 38.000 -0.203 0.000 1.264 241 I HN 0.715 nan 8.210 nan 0.000 0.438 242 C N 6.325 125.618 119.300 -0.012 0.000 2.335 242 C HA 0.305 4.765 4.460 -0.000 0.000 0.318 242 C C -0.042 175.027 174.990 0.132 0.000 1.150 242 C CA -0.488 58.582 59.018 0.087 0.000 1.466 242 C CB -0.343 27.448 27.740 0.084 0.000 2.024 242 C HN 0.691 nan 8.230 nan 0.000 0.429 243 H N 2.871 122.013 119.070 0.119 0.000 2.821 243 H HA 0.332 4.888 4.556 -0.000 0.000 0.262 243 H C 0.645 176.162 175.328 0.314 0.000 1.402 243 H CA -0.652 55.520 56.048 0.207 0.000 1.293 243 H CB 0.091 30.020 29.762 0.278 0.000 1.533 243 H HN 0.570 nan 8.280 nan 0.000 0.528 244 R N 3.130 123.856 120.500 0.376 0.000 2.458 244 R HA 0.012 4.352 4.340 -0.000 0.000 0.303 244 R C -0.734 175.711 176.300 0.241 0.000 1.013 244 R CA 0.360 56.605 56.100 0.241 0.000 1.026 244 R CB 0.273 30.667 30.300 0.157 0.000 0.948 244 R HN 0.585 nan 8.270 nan 0.000 0.417 245 E N 3.896 124.151 120.200 0.092 0.000 2.642 245 E HA 0.089 4.439 4.350 -0.000 0.000 0.284 245 E C -0.904 175.659 176.600 -0.061 0.000 1.039 245 E CA -0.341 56.060 56.400 0.002 0.000 0.777 245 E CB 0.977 30.610 29.700 -0.113 0.000 1.473 245 E HN 0.631 nan 8.360 nan 0.000 0.388 246 D N 1.339 121.725 120.400 -0.024 0.000 2.371 246 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 246 D C 1.555 177.815 176.300 -0.067 0.000 0.986 246 D CA 0.584 54.555 54.000 -0.048 0.000 0.899 246 D CB 0.246 41.026 40.800 -0.032 0.000 0.902 246 D HN 0.567 nan 8.370 nan 0.000 0.530 247 G N -0.201 108.562 108.800 -0.062 0.000 2.813 247 G HA2 0.078 4.038 3.960 -0.000 0.000 0.209 247 G HA3 0.078 4.038 3.960 -0.000 0.000 0.209 247 G C 0.576 175.423 174.900 -0.089 0.000 1.150 247 G CA -0.137 44.926 45.100 -0.062 0.000 0.785 247 G HN 0.195 nan 8.290 nan 0.000 0.535 248 L N 1.292 122.434 121.223 -0.134 0.000 2.292 248 L HA 0.278 4.618 4.340 -0.000 0.000 0.284 248 L C -0.922 175.883 176.870 -0.108 0.000 1.065 248 L CA -1.940 52.802 54.840 -0.163 0.000 0.806 248 L CB 1.847 43.716 42.059 -0.318 0.000 1.175 248 L HN -0.086 nan 8.230 nan 0.000 0.431 249 P HA -0.093 nan 4.420 nan 0.000 0.215 249 P C 0.055 177.358 177.300 0.005 0.000 1.153 249 P CA 1.295 64.378 63.100 -0.029 0.000 0.853 249 P CB 0.448 32.141 31.700 -0.012 0.000 0.788 250 L N -1.285 119.949 121.223 0.019 0.000 2.381 250 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 250 L C -0.031 176.899 176.870 0.100 0.000 0.997 250 L CA -1.473 53.411 54.840 0.073 0.000 0.818 250 L CB 2.095 44.209 42.059 0.093 0.000 1.310 250 L HN -0.203 nan 8.230 nan 0.000 0.416 251 A N 1.272 124.156 122.820 0.107 0.000 2.354 251 A HA 0.473 4.793 4.320 -0.000 0.000 0.269 251 A C -0.692 176.972 177.584 0.133 0.000 1.109 251 A CA -0.180 51.924 52.037 0.110 0.000 0.800 251 A CB 0.174 19.238 19.000 0.105 0.000 1.045 251 A HN 0.754 nan 8.150 nan 0.000 0.489 252 H N 0.888 119.954 119.070 -0.007 0.000 2.505 252 H HA 0.518 5.073 4.556 -0.000 0.000 0.338 252 H C -1.302 173.977 175.328 -0.082 0.000 1.057 252 H CA -0.433 55.615 56.048 -0.001 0.000 1.202 252 H CB 1.840 31.710 29.762 0.181 0.000 1.466 252 H HN 0.398 nan 8.280 nan 0.000 0.499 253 V N 2.317 122.029 119.914 -0.337 0.000 2.577 253 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 253 V C -0.376 175.532 176.094 -0.311 0.000 1.042 253 V CA -0.809 61.221 62.300 -0.449 0.000 0.872 253 V CB 1.599 32.831 31.823 -0.986 0.000 0.998 253 V HN 0.872 nan 8.190 nan 0.000 0.423 254 A N 5.624 128.396 122.820 -0.080 0.000 2.311 254 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 254 A C -0.970 176.679 177.584 0.109 0.000 1.189 254 A CA -0.405 51.626 52.037 -0.010 0.000 0.791 254 A CB 0.873 19.648 19.000 -0.375 0.000 1.172 254 A HN 0.938 nan 8.150 nan 0.000 0.481 255 I N 2.446 123.177 120.570 0.269 0.000 2.406 255 I HA 0.780 4.950 4.170 -0.000 0.000 0.290 255 I C -0.226 176.144 176.117 0.421 0.000 0.999 255 I CA -0.333 61.169 61.300 0.337 0.000 1.124 255 I CB 1.489 39.717 38.000 0.379 0.000 1.289 255 I HN 0.768 nan 8.210 nan 0.000 0.441 256 A N 7.002 130.023 122.820 0.335 0.000 2.520 256 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 256 A C -1.002 176.704 177.584 0.203 0.000 1.051 256 A CA -0.533 51.659 52.037 0.258 0.000 0.690 256 A CB 1.510 20.767 19.000 0.429 0.000 1.281 256 A HN 0.763 nan 8.150 nan 0.000 0.402 257 V N -0.505 119.357 119.914 -0.086 0.000 3.109 257 V HA 0.636 4.756 4.120 -0.000 0.000 0.317 257 V C 0.365 176.066 176.094 -0.655 0.000 1.074 257 V CA -0.754 61.360 62.300 -0.310 0.000 1.033 257 V CB 1.209 32.755 31.823 -0.462 0.000 1.111 257 V HN 0.964 nan 8.190 nan 0.000 0.458 258 E N 0.913 120.361 120.200 -1.254 0.000 2.299 258 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 258 E C 0.310 176.643 176.600 -0.445 0.000 1.043 258 E CA 0.143 55.907 56.400 -1.060 0.000 0.895 258 E CB 0.608 29.608 29.700 -1.167 0.000 1.011 258 E HN 1.075 nan 8.360 nan 0.000 0.432 259 G N 4.096 112.713 108.800 -0.305 0.000 2.502 259 G HA2 0.252 4.212 3.960 -0.000 0.000 0.305 259 G HA3 0.252 4.212 3.960 -0.000 0.000 0.305 259 G C -1.828 172.954 174.900 -0.196 0.000 1.190 259 G CA -1.054 43.841 45.100 -0.342 0.000 0.933 259 G HN 0.489 nan 8.290 nan 0.000 0.503 260 P HA 0.178 nan 4.420 nan 0.000 0.226 260 P C 0.829 178.161 177.300 0.054 0.000 1.161 260 P CA 1.208 64.269 63.100 -0.065 0.000 0.804 260 P CB 0.479 32.005 31.700 -0.291 0.000 0.829 261 G N -1.054 107.733 108.800 -0.022 0.000 2.587 261 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 261 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 261 G C -0.003 174.963 174.900 0.111 0.000 1.236 261 G CA -0.447 44.666 45.100 0.023 0.000 0.820 261 G HN -0.006 nan 8.290 nan 0.000 0.645 262 W N 0.491 121.852 121.300 0.103 0.000 2.256 262 W HA -0.208 4.452 4.660 -0.000 0.000 0.341 262 W C 2.976 179.646 176.519 0.253 0.000 1.372 262 W CA 3.296 60.694 57.345 0.089 0.000 1.342 262 W CB -0.540 28.870 29.460 -0.083 0.000 1.107 262 W HN 1.131 nan 8.180 nan 0.000 0.474 263 A N -1.727 121.370 122.820 0.463 0.000 1.969 263 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 263 A C 0.945 178.728 177.584 0.333 0.000 1.169 263 A CA 0.825 53.104 52.037 0.404 0.000 0.635 263 A CB -0.992 18.162 19.000 0.257 0.000 0.810 263 A HN 0.292 nan 8.150 nan 0.000 0.445 264 H N 0.561 119.763 119.070 0.221 0.000 3.125 264 H HA 0.045 4.601 4.556 -0.000 0.000 0.310 264 H C -1.595 173.826 175.328 0.156 0.000 0.980 264 H CA -1.011 55.133 56.048 0.160 0.000 1.422 264 H CB 0.939 30.776 29.762 0.124 0.000 1.432 264 H HN 0.095 nan 8.280 nan 0.000 0.577 265 P HA -0.131 nan 4.420 nan 0.000 0.219 265 P C 0.539 177.983 177.300 0.240 0.000 1.146 265 P CA 1.333 64.559 63.100 0.211 0.000 0.808 265 P CB 0.180 31.954 31.700 0.124 0.000 0.779 266 D N -2.479 118.111 120.400 0.317 0.000 2.325 266 D HA -0.034 4.606 4.640 -0.000 0.000 0.234 266 D C 1.235 177.554 176.300 0.032 0.000 1.122 266 D CA 0.022 54.126 54.000 0.172 0.000 0.850 266 D CB -1.227 39.691 40.800 0.197 0.000 0.921 266 D HN 0.019 nan 8.370 nan 0.000 0.513 267 N N 0.294 119.032 118.700 0.063 0.000 2.244 267 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 267 N C 1.620 177.154 175.510 0.041 0.000 1.016 267 N CA 0.539 53.590 53.050 0.001 0.000 0.866 267 N CB 0.268 38.810 38.487 0.091 0.000 0.980 267 N HN 0.155 nan 8.380 nan 0.000 0.430 268 V N 1.648 121.633 119.914 0.118 0.000 2.295 268 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 268 V C 2.482 178.621 176.094 0.074 0.000 1.049 268 V CA 1.919 64.292 62.300 0.121 0.000 1.024 268 V CB -0.904 31.034 31.823 0.193 0.000 0.648 268 V HN 0.264 nan 8.190 nan 0.000 0.447 269 A N -0.530 122.332 122.820 0.071 0.000 1.930 269 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 269 A C 2.220 179.831 177.584 0.044 0.000 1.175 269 A CA 1.560 53.634 52.037 0.061 0.000 0.627 269 A CB -0.493 18.551 19.000 0.073 0.000 0.815 269 A HN 0.505 nan 8.150 nan 0.000 0.443 270 L N -0.986 120.239 121.223 0.003 0.000 2.093 270 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 270 L C 2.855 179.737 176.870 0.021 0.000 1.085 270 L CA 1.044 55.873 54.840 -0.019 0.000 0.755 270 L CB -0.429 41.526 42.059 -0.175 0.000 0.904 270 L HN 0.390 nan 8.230 nan 0.000 0.435 271 Q N -0.401 119.404 119.800 0.009 0.000 2.167 271 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 271 Q C 2.368 178.390 176.000 0.038 0.000 0.970 271 Q CA 1.214 57.029 55.803 0.021 0.000 0.855 271 Q CB -0.175 28.564 28.738 0.001 0.000 0.911 271 Q HN 0.381 nan 8.270 nan 0.000 0.438 272 V N 0.889 120.827 119.914 0.040 0.000 2.343 272 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 272 V C 2.344 178.464 176.094 0.045 0.000 1.051 272 V CA 1.786 64.110 62.300 0.040 0.000 1.036 272 V CB -0.948 30.900 31.823 0.042 0.000 0.654 272 V HN 0.307 nan 8.190 nan 0.000 0.451 273 A N 0.030 122.886 122.820 0.061 0.000 1.930 273 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 273 A C 2.016 179.652 177.584 0.087 0.000 1.175 273 A CA 1.847 53.927 52.037 0.072 0.000 0.627 273 A CB -0.648 18.414 19.000 0.103 0.000 0.815 273 A HN 0.553 nan 8.150 nan 0.000 0.443 274 N N 0.247 119.011 118.700 0.107 0.000 2.309 274 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 274 N C 1.690 177.257 175.510 0.095 0.000 1.018 274 N CA 1.289 54.415 53.050 0.127 0.000 0.876 274 N CB -0.327 38.236 38.487 0.126 0.000 0.972 274 N HN 0.461 nan 8.380 nan 0.000 0.434 275 A N 0.338 123.193 122.820 0.057 0.000 1.898 275 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 275 A C 2.198 179.783 177.584 0.002 0.000 1.183 275 A CA 0.614 52.662 52.037 0.018 0.000 0.622 275 A CB -0.484 18.522 19.000 0.011 0.000 0.824 275 A HN 0.204 nan 8.150 nan 0.000 0.444 276 I N -0.196 120.384 120.570 0.017 0.000 2.163 276 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 276 I C 2.249 178.374 176.117 0.014 0.000 1.085 276 I CA 1.496 62.800 61.300 0.007 0.000 1.347 276 I CB -0.319 37.684 38.000 0.005 0.000 1.044 276 I HN 0.296 nan 8.210 nan 0.000 0.408 277 I N -0.171 120.419 120.570 0.034 0.000 2.286 277 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 277 I C 1.729 177.963 176.117 0.194 0.000 1.104 277 I CA 0.951 62.289 61.300 0.063 0.000 1.397 277 I CB -0.894 37.118 38.000 0.021 0.000 1.072 277 I HN 0.472 nan 8.210 nan 0.000 0.417 278 G N 1.125 109.997 108.800 0.121 0.000 2.547 278 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.271 278 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.271 278 G C -0.164 174.729 174.900 -0.010 0.000 1.209 278 G CA 0.269 45.335 45.100 -0.058 0.000 0.959 278 G HN 0.662 nan 8.290 nan 0.000 0.563 279 H N -2.007 117.015 119.070 -0.080 0.000 3.012 279 H HA 0.702 5.257 4.556 -0.000 0.000 0.367 279 H C -1.409 173.613 175.328 -0.510 0.000 1.211 279 H CA -0.528 55.216 56.048 -0.506 0.000 1.139 279 H CB 1.962 31.645 29.762 -0.132 0.000 1.838 279 H HN 1.083 nan 8.280 nan 0.000 0.550 280 Y N 0.876 120.587 120.300 -0.982 0.000 2.609 280 Y HA 0.473 5.023 4.550 -0.000 0.000 0.342 280 Y C -1.694 173.684 175.900 -0.870 0.000 1.058 280 Y CA -0.733 56.907 58.100 -0.766 0.000 1.055 280 Y CB 2.781 40.948 38.460 -0.487 0.000 1.292 280 Y HN 0.946 nan 8.280 nan 0.000 0.476 281 D N 0.806 119.849 120.400 -2.262 0.000 2.836 281 D HA 0.193 4.833 4.640 -0.000 0.000 0.215 281 D C 0.161 175.518 176.300 -1.572 0.000 1.255 281 D CA -0.275 52.772 54.000 -1.589 0.000 0.822 281 D CB 1.079 41.099 40.800 -1.301 0.000 1.656 281 D HN 0.772 nan 8.370 nan 0.000 0.511 282 C N 1.185 120.009 119.300 -0.794 0.000 2.422 282 C HA -0.010 4.450 4.460 -0.000 0.000 0.286 282 C C 2.020 176.882 174.990 -0.213 0.000 1.412 282 C CA 1.236 60.029 59.018 -0.374 0.000 1.786 282 C CB -1.840 25.822 27.740 -0.131 0.000 1.835 282 C HN 0.690 nan 8.230 nan 0.000 0.533 283 T N -4.594 109.828 114.554 -0.220 0.000 3.107 283 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 283 T C 0.262 175.020 174.700 0.097 0.000 1.096 283 T CA 0.013 62.090 62.100 -0.039 0.000 1.012 283 T CB -0.550 68.312 68.868 -0.010 0.000 0.977 283 T HN 0.482 nan 8.240 nan 0.000 0.527 284 Y N 1.882 122.087 120.300 -0.158 0.000 2.511 284 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 284 Y C 1.785 177.689 175.900 0.005 0.000 1.177 284 Y CA -0.788 57.268 58.100 -0.074 0.000 1.422 284 Y CB 0.459 38.874 38.460 -0.075 0.000 1.271 284 Y HN 0.176 nan 8.280 nan 0.000 0.550 285 G N 1.934 110.827 108.800 0.155 0.000 2.421 285 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 285 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 285 G C 1.746 176.717 174.900 0.118 0.000 1.143 285 G CA 0.612 45.774 45.100 0.103 0.000 0.784 285 G HN 0.885 nan 8.290 nan 0.000 0.541 286 G N 0.730 109.616 108.800 0.144 0.000 2.476 286 G HA2 0.183 4.143 3.960 -0.000 0.000 0.218 286 G HA3 0.183 4.143 3.960 -0.000 0.000 0.218 286 G C 1.503 176.469 174.900 0.110 0.000 1.164 286 G CA 1.332 46.513 45.100 0.136 0.000 0.768 286 G HN 1.392 nan 8.290 nan 0.000 0.560 287 G N 0.047 108.935 108.800 0.146 0.000 2.583 287 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.292 287 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.292 287 G C 1.508 176.381 174.900 -0.045 0.000 1.203 287 G CA 2.058 47.190 45.100 0.053 0.000 0.987 287 G HN 1.411 nan 8.290 nan 0.000 0.554 288 A N -1.131 121.580 122.820 -0.182 0.000 2.067 288 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 288 A C 1.818 179.319 177.584 -0.138 0.000 1.158 288 A CA 2.198 54.109 52.037 -0.210 0.000 0.661 288 A CB -0.531 18.298 19.000 -0.285 0.000 0.801 288 A HN 0.853 nan 8.150 nan 0.000 0.452 289 H N -1.163 117.917 119.070 0.017 0.000 2.539 289 H HA 0.336 4.892 4.556 -0.000 0.000 0.267 289 H C -0.110 175.228 175.328 0.016 0.000 0.982 289 H CA -0.635 55.421 56.048 0.012 0.000 1.146 289 H CB -0.024 29.745 29.762 0.013 0.000 1.382 289 H HN 0.317 nan 8.280 nan 0.000 0.577 290 L N 0.828 122.116 121.223 0.109 0.000 2.490 290 L HA -0.064 4.276 4.340 -0.000 0.000 0.274 290 L C 1.308 178.213 176.870 0.058 0.000 1.201 290 L CA -0.167 54.725 54.840 0.088 0.000 0.869 290 L CB 0.984 43.108 42.059 0.109 0.000 1.123 290 L HN 0.258 nan 8.230 nan 0.000 0.484 291 S N 0.965 116.691 115.700 0.043 0.000 2.353 291 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 291 S C 1.023 175.631 174.600 0.014 0.000 1.035 291 S CA 1.155 59.368 58.200 0.022 0.000 1.025 291 S CB -0.121 63.084 63.200 0.009 0.000 0.902 291 S HN 0.761 nan 8.310 nan 0.000 0.440 292 S N 2.478 118.192 115.700 0.024 0.000 2.546 292 S HA 0.066 4.535 4.470 -0.000 0.000 0.290 292 S C -1.694 172.903 174.600 -0.005 0.000 1.262 292 S CA -1.343 56.870 58.200 0.022 0.000 1.083 292 S CB 0.665 63.914 63.200 0.080 0.000 0.859 292 S HN -0.002 nan 8.310 nan 0.000 0.495 293 P HA -0.110 nan 4.420 nan 0.000 0.215 293 P C 1.617 178.834 177.300 -0.138 0.000 1.153 293 P CA 0.474 63.523 63.100 -0.086 0.000 0.853 293 P CB 0.009 31.648 31.700 -0.101 0.000 0.788 294 L N -0.059 121.050 121.223 -0.190 0.000 2.017 294 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 294 L C 2.208 178.949 176.870 -0.216 0.000 1.073 294 L CA 2.210 56.847 54.840 -0.338 0.000 0.745 294 L CB -1.733 39.949 42.059 -0.629 0.000 0.894 294 L HN -0.102 nan 8.230 nan 0.000 0.432 295 A N -1.203 121.652 122.820 0.059 0.000 1.883 295 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 295 A C 2.554 180.029 177.584 -0.182 0.000 1.186 295 A CA 2.210 54.319 52.037 0.120 0.000 0.624 295 A CB -1.292 17.863 19.000 0.259 0.000 0.822 295 A HN 0.605 nan 8.150 nan 0.000 0.444 296 S N -0.446 115.194 115.700 -0.100 0.000 2.356 296 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 296 S C 1.921 176.425 174.600 -0.159 0.000 1.032 296 S CA 1.496 59.630 58.200 -0.111 0.000 1.005 296 S CB -0.518 62.650 63.200 -0.053 0.000 0.867 296 S HN 0.457 nan 8.310 nan 0.000 0.449 297 I N 1.634 122.105 120.570 -0.165 0.000 2.315 297 I HA -0.100 4.069 4.170 -0.000 0.000 0.248 297 I C 2.789 178.781 176.117 -0.209 0.000 1.117 297 I CA 1.043 62.243 61.300 -0.166 0.000 1.404 297 I CB -0.429 37.474 38.000 -0.161 0.000 1.071 297 I HN 0.415 nan 8.210 nan 0.000 0.419 298 A N 0.526 123.173 122.820 -0.288 0.000 1.930 298 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 298 A C 2.503 179.863 177.584 -0.374 0.000 1.175 298 A CA 1.715 53.551 52.037 -0.335 0.000 0.627 298 A CB -0.707 18.076 19.000 -0.362 0.000 0.815 298 A HN 0.412 nan 8.150 nan 0.000 0.443 299 A N -1.018 121.505 122.820 -0.496 0.000 1.872 299 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 299 A C 2.310 179.819 177.584 -0.125 0.000 1.187 299 A CA 2.131 53.989 52.037 -0.298 0.000 0.614 299 A CB -1.213 17.648 19.000 -0.232 0.000 0.826 299 A HN 0.401 nan 8.150 nan 0.000 0.442 300 T N 0.979 115.452 114.554 -0.136 0.000 2.708 300 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 300 T C 1.403 176.057 174.700 -0.077 0.000 1.037 300 T CA 1.491 63.534 62.100 -0.095 0.000 1.146 300 T CB -0.365 68.445 68.868 -0.096 0.000 0.865 300 T HN 0.522 nan 8.240 nan 0.000 0.435 301 N N 0.886 119.532 118.700 -0.091 0.000 2.314 301 N HA 0.094 4.834 4.740 -0.000 0.000 0.200 301 N C -0.393 175.077 175.510 -0.068 0.000 1.135 301 N CA 0.047 53.051 53.050 -0.076 0.000 0.835 301 N CB 0.240 38.676 38.487 -0.085 0.000 0.989 301 N HN 0.290 nan 8.380 nan 0.000 0.478 302 K N 0.685 121.050 120.400 -0.058 0.000 3.730 302 K HA -0.155 4.165 4.320 -0.000 0.000 0.276 302 K C 0.681 177.258 176.600 -0.037 0.000 0.904 302 K CA 0.149 56.421 56.287 -0.025 0.000 0.741 302 K CB -1.525 30.972 32.500 -0.006 0.000 1.542 302 K HN 0.312 nan 8.250 nan 0.000 0.446 303 L N -1.080 120.100 121.223 -0.071 0.000 2.529 303 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 303 L C 0.926 177.752 176.870 -0.074 0.000 1.113 303 L CA 0.439 55.219 54.840 -0.100 0.000 0.861 303 L CB 0.078 42.037 42.059 -0.166 0.000 1.012 303 L HN 0.768 nan 8.230 nan 0.000 0.461 304 C N -4.950 114.356 119.300 0.009 0.000 3.259 304 C HA 0.341 4.801 4.460 -0.000 0.000 0.344 304 C C 0.762 175.837 174.990 0.143 0.000 1.401 304 C CA -0.754 58.311 59.018 0.078 0.000 1.219 304 C CB 1.862 29.661 27.740 0.099 0.000 1.521 304 C HN 0.026 nan 8.230 nan 0.000 0.455 305 Q N 0.990 120.852 119.800 0.104 0.000 2.391 305 Q HA 0.396 4.736 4.340 -0.000 0.000 0.211 305 Q C 0.636 176.621 176.000 -0.025 0.000 0.908 305 Q CA 1.419 57.248 55.803 0.043 0.000 0.920 305 Q CB 0.455 29.201 28.738 0.014 0.000 1.056 305 Q HN 1.162 nan 8.270 nan 0.000 0.523 306 S N -1.412 114.324 115.700 0.059 0.000 2.586 306 S HA 0.599 5.068 4.470 -0.000 0.000 0.277 306 S C -1.069 173.656 174.600 0.209 0.000 1.131 306 S CA -1.085 57.117 58.200 0.003 0.000 0.848 306 S CB 0.480 63.625 63.200 -0.092 0.000 1.091 306 S HN 0.247 nan 8.310 nan 0.000 0.453 307 F N -0.591 119.434 119.950 0.125 0.000 2.643 307 F HA 0.885 5.412 4.527 -0.000 0.000 0.314 307 F C -1.225 174.724 175.800 0.248 0.000 1.096 307 F CA -0.738 57.366 58.000 0.173 0.000 0.953 307 F CB 1.723 40.805 39.000 0.136 0.000 1.345 307 F HN 0.954 nan 8.300 nan 0.000 0.468 308 Q N 1.858 121.925 119.800 0.445 0.000 2.320 308 Q HA 0.464 4.804 4.340 -0.000 0.000 0.272 308 Q C -1.710 174.633 176.000 0.572 0.000 1.023 308 Q CA -0.684 55.362 55.803 0.405 0.000 0.855 308 Q CB 2.519 31.473 28.738 0.359 0.000 1.367 308 Q HN 1.020 nan 8.270 nan 0.000 0.406 309 T N 0.463 115.298 114.554 0.468 0.000 2.899 309 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 309 T C -0.061 174.876 174.700 0.395 0.000 1.004 309 T CA -0.352 61.955 62.100 0.345 0.000 1.043 309 T CB 0.399 69.427 68.868 0.267 0.000 1.013 309 T HN 0.529 nan 8.240 nan 0.000 0.518 310 F N -1.100 119.028 119.950 0.297 0.000 2.654 310 F HA 0.738 5.265 4.527 -0.000 0.000 0.308 310 F C -1.012 174.864 175.800 0.127 0.000 1.108 310 F CA -1.470 56.651 58.000 0.203 0.000 0.957 310 F CB 1.564 40.722 39.000 0.262 0.000 1.309 310 F HN 0.575 nan 8.300 nan 0.000 0.446 311 N N 2.292 121.160 118.700 0.279 0.000 2.750 311 N HA 0.397 5.137 4.740 -0.000 0.000 0.253 311 N C -1.739 173.767 175.510 -0.005 0.000 1.408 311 N CA -0.244 52.856 53.050 0.083 0.000 0.780 311 N CB 0.412 38.874 38.487 -0.043 0.000 1.191 311 N HN 0.727 nan 8.380 nan 0.000 0.511 312 I N 1.393 122.019 120.570 0.094 0.000 2.517 312 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 312 I C 0.069 175.910 176.117 -0.460 0.000 1.106 312 I CA -0.146 61.051 61.300 -0.172 0.000 1.402 312 I CB 0.338 38.302 38.000 -0.059 0.000 1.399 312 I HN 0.340 nan 8.210 nan 0.000 0.535 313 C N 6.722 125.518 119.300 -0.841 0.000 2.329 313 C HA 0.610 5.069 4.460 -0.000 0.000 0.329 313 C C -0.235 174.007 174.990 -1.247 0.000 1.275 313 C CA -0.472 57.843 59.018 -1.172 0.000 1.726 313 C CB -0.036 26.519 27.740 -1.974 0.000 2.291 313 C HN 0.531 nan 8.230 nan 0.000 0.514 314 Y N 0.422 120.488 120.300 -0.390 0.000 2.662 314 Y HA 0.613 5.163 4.550 -0.000 0.000 0.335 314 Y C 0.502 176.475 175.900 0.121 0.000 1.066 314 Y CA -1.086 56.986 58.100 -0.047 0.000 1.116 314 Y CB 0.538 38.965 38.460 -0.054 0.000 1.308 314 Y HN 0.714 nan 8.280 nan 0.000 0.502 315 A N 1.264 124.344 122.820 0.434 0.000 2.505 315 A HA 0.212 4.532 4.320 -0.000 0.000 0.271 315 A C 0.295 177.999 177.584 0.199 0.000 1.112 315 A CA 0.654 52.876 52.037 0.309 0.000 0.781 315 A CB -0.969 18.152 19.000 0.202 0.000 1.059 315 A HN 0.891 nan 8.150 nan 0.000 0.508 316 D N 0.032 120.552 120.400 0.200 0.000 2.978 316 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 316 D C 0.409 176.805 176.300 0.161 0.000 1.093 316 D CA 2.090 56.191 54.000 0.169 0.000 1.006 316 D CB -1.354 39.527 40.800 0.136 0.000 1.116 316 D HN 0.778 nan 8.370 nan 0.000 0.419 317 T N -1.770 112.886 114.554 0.170 0.000 2.731 317 T HA 0.666 5.015 4.350 -0.000 0.000 0.300 317 T C -0.803 174.023 174.700 0.210 0.000 1.283 317 T CA 0.306 62.530 62.100 0.205 0.000 1.005 317 T CB 2.171 71.222 68.868 0.305 0.000 1.420 317 T HN 0.477 nan 8.240 nan 0.000 0.503 318 G N 0.312 109.291 108.800 0.298 0.000 2.322 318 G HA2 0.478 4.438 3.960 -0.000 0.000 0.295 318 G HA3 0.478 4.438 3.960 -0.000 0.000 0.295 318 G C -2.336 172.723 174.900 0.265 0.000 1.369 318 G CA -0.820 44.444 45.100 0.273 0.000 0.821 318 G HN 0.790 nan 8.290 nan 0.000 0.536 319 L N 0.265 121.637 121.223 0.248 0.000 2.296 319 L HA 0.745 5.085 4.340 -0.000 0.000 0.286 319 L C -0.655 176.381 176.870 0.277 0.000 1.023 319 L CA -0.842 54.167 54.840 0.282 0.000 0.812 319 L CB 1.749 44.022 42.059 0.357 0.000 1.223 319 L HN 0.488 nan 8.230 nan 0.000 0.421 320 L N 3.449 124.700 121.223 0.047 0.000 2.372 320 L HA 0.963 5.303 4.340 -0.000 0.000 0.274 320 L C -0.134 176.562 176.870 -0.291 0.000 0.988 320 L CA 0.369 55.093 54.840 -0.194 0.000 0.833 320 L CB 1.462 43.246 42.059 -0.458 0.000 1.236 320 L HN 0.685 nan 8.230 nan 0.000 0.410 321 G N 2.929 111.361 108.800 -0.613 0.000 2.452 321 G HA2 0.610 4.570 3.960 -0.000 0.000 0.224 321 G HA3 0.610 4.570 3.960 -0.000 0.000 0.224 321 G C -1.899 172.607 174.900 -0.658 0.000 1.208 321 G CA -0.021 44.929 45.100 -0.251 0.000 0.946 321 G HN 0.981 nan 8.290 nan 0.000 0.481 322 A N -0.579 122.221 122.820 -0.034 0.000 2.469 322 A HA 0.845 5.165 4.320 -0.000 0.000 0.299 322 A C -1.025 176.912 177.584 0.588 0.000 1.098 322 A CA -0.308 51.876 52.037 0.246 0.000 0.737 322 A CB 1.681 20.827 19.000 0.244 0.000 1.312 322 A HN 1.458 nan 8.150 nan 0.000 0.414 323 H N 0.801 120.231 119.070 0.600 0.000 2.637 323 H HA 0.740 5.296 4.556 -0.000 0.000 0.363 323 H C -1.966 173.608 175.328 0.410 0.000 1.131 323 H CA -0.652 55.629 56.048 0.389 0.000 1.183 323 H CB 1.551 31.590 29.762 0.461 0.000 1.637 323 H HN 0.756 nan 8.280 nan 0.000 0.531 324 F N 2.565 122.218 119.950 -0.495 0.000 2.613 324 F HA 0.516 5.043 4.527 -0.000 0.000 0.310 324 F C -1.756 173.708 175.800 -0.560 0.000 1.085 324 F CA -1.179 56.569 58.000 -0.420 0.000 0.945 324 F CB 1.121 40.065 39.000 -0.093 0.000 1.298 324 F HN 0.257 nan 8.300 nan 0.000 0.455 325 V N 2.425 122.229 119.914 -0.183 0.000 2.444 325 V HA 0.875 4.994 4.120 -0.000 0.000 0.294 325 V C -0.779 175.341 176.094 0.043 0.000 1.022 325 V CA -0.515 61.633 62.300 -0.253 0.000 0.850 325 V CB 0.660 32.131 31.823 -0.587 0.000 0.992 325 V HN 1.610 nan 8.190 nan 0.000 0.426 326 C N 2.365 121.729 119.300 0.106 0.000 3.318 326 C HA 0.741 5.201 4.460 -0.000 0.000 0.322 326 C C -0.199 174.854 174.990 0.106 0.000 1.398 326 C CA -0.590 58.501 59.018 0.122 0.000 1.339 326 C CB 0.827 28.662 27.740 0.157 0.000 1.668 326 C HN 1.083 nan 8.230 nan 0.000 0.462 327 D N -0.463 119.985 120.400 0.080 0.000 2.400 327 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 327 D C 1.489 177.848 176.300 0.099 0.000 1.157 327 D CA 0.820 54.876 54.000 0.094 0.000 0.889 327 D CB 0.622 41.448 40.800 0.045 0.000 1.199 327 D HN 0.869 nan 8.370 nan 0.000 0.436 328 H N 1.458 120.547 119.070 0.032 0.000 2.390 328 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 328 H C 1.265 176.611 175.328 0.031 0.000 1.106 328 H CA 1.293 57.360 56.048 0.033 0.000 1.297 328 H CB -0.056 29.718 29.762 0.021 0.000 1.375 328 H HN 0.311 nan 8.280 nan 0.000 0.509 329 M N 0.562 119.834 119.600 -0.547 0.000 2.595 329 M HA 0.107 4.587 4.480 -0.000 0.000 0.248 329 M C 1.145 177.347 176.300 -0.163 0.000 1.119 329 M CA 0.504 55.579 55.300 -0.376 0.000 1.079 329 M CB -0.124 32.212 32.600 -0.439 0.000 1.472 329 M HN 0.301 nan 8.290 nan 0.000 0.501 330 S N -0.304 115.338 115.700 -0.098 0.000 2.554 330 S HA 0.297 4.767 4.470 -0.000 0.000 0.226 330 S C 1.676 176.250 174.600 -0.043 0.000 0.980 330 S CA -0.212 57.946 58.200 -0.070 0.000 0.939 330 S CB 0.273 63.434 63.200 -0.064 0.000 0.832 330 S HN 0.374 nan 8.310 nan 0.000 0.486 331 I N 1.279 121.866 120.570 0.028 0.000 2.286 331 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 331 I C 2.266 178.415 176.117 0.053 0.000 1.104 331 I CA 1.198 62.573 61.300 0.126 0.000 1.397 331 I CB -0.300 37.811 38.000 0.186 0.000 1.072 331 I HN 0.185 nan 8.210 nan 0.000 0.417 332 D N 1.303 121.710 120.400 0.012 0.000 2.084 332 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 332 D C 1.818 178.104 176.300 -0.023 0.000 0.990 332 D CA 1.563 55.561 54.000 -0.004 0.000 0.826 332 D CB 0.029 40.812 40.800 -0.028 0.000 0.971 332 D HN 0.186 nan 8.370 nan 0.000 0.453 333 D N -0.390 119.976 120.400 -0.057 0.000 2.123 333 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 333 D C 1.974 178.202 176.300 -0.120 0.000 0.992 333 D CA 0.815 54.790 54.000 -0.042 0.000 0.833 333 D CB -0.306 40.448 40.800 -0.076 0.000 0.954 333 D HN 0.263 nan 8.370 nan 0.000 0.455 334 M N -0.020 119.414 119.600 -0.276 0.000 2.117 334 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 334 M C 1.998 177.935 176.300 -0.605 0.000 1.065 334 M CA 1.055 55.998 55.300 -0.595 0.000 1.114 334 M CB -0.203 31.792 32.600 -1.007 0.000 1.361 334 M HN -0.078 nan 8.290 nan 0.000 0.408 335 M N -0.679 118.733 119.600 -0.313 0.000 2.086 335 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 335 M C 1.873 178.061 176.300 -0.186 0.000 1.067 335 M CA 1.798 57.005 55.300 -0.155 0.000 1.116 335 M CB -0.907 31.713 32.600 0.033 0.000 1.348 335 M HN 0.401 nan 8.290 nan 0.000 0.407 336 F N -0.243 119.570 119.950 -0.228 0.000 2.095 336 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 336 F C 1.891 177.549 175.800 -0.237 0.000 1.104 336 F CA 1.835 59.721 58.000 -0.190 0.000 1.232 336 F CB -0.785 38.129 39.000 -0.144 0.000 0.987 336 F HN -0.004 nan 8.300 nan 0.000 0.475 337 V N 0.516 120.146 119.914 -0.472 0.000 2.548 337 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 337 V C 2.287 177.996 176.094 -0.641 0.000 1.055 337 V CA 1.568 63.522 62.300 -0.576 0.000 1.065 337 V CB -0.709 30.884 31.823 -0.385 0.000 0.681 337 V HN 0.490 nan 8.190 nan 0.000 0.462 338 L N -0.031 120.771 121.223 -0.701 0.000 2.023 338 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 338 L C 2.412 178.664 176.870 -1.030 0.000 1.073 338 L CA 1.898 56.199 54.840 -0.900 0.000 0.745 338 L CB -0.794 40.705 42.059 -0.935 0.000 0.900 338 L HN 0.251 nan 8.230 nan 0.000 0.435 339 Q N -0.183 119.133 119.800 -0.807 0.000 2.096 339 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 339 Q C 2.075 177.806 176.000 -0.448 0.000 0.982 339 Q CA 1.492 56.969 55.803 -0.544 0.000 0.850 339 Q CB -0.618 27.966 28.738 -0.255 0.000 0.901 339 Q HN 0.748 nan 8.270 nan 0.000 0.422 340 G N 0.480 108.982 108.800 -0.497 0.000 2.432 340 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 340 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 340 G C 1.399 176.094 174.900 -0.342 0.000 1.135 340 G CA 0.459 45.348 45.100 -0.352 0.000 0.767 340 G HN 0.180 nan 8.290 nan 0.000 0.550 341 Q N -0.400 119.133 119.800 -0.445 0.000 2.083 341 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 341 Q C 2.431 178.234 176.000 -0.329 0.000 0.969 341 Q CA 0.715 56.291 55.803 -0.378 0.000 0.838 341 Q CB -0.354 28.121 28.738 -0.439 0.000 0.900 341 Q HN 0.664 nan 8.270 nan 0.000 0.436 342 W N 0.257 121.237 121.300 -0.533 0.000 2.338 342 W HA -0.123 4.537 4.660 -0.000 0.000 0.304 342 W C 2.132 178.303 176.519 -0.579 0.000 1.212 342 W CA 0.798 57.732 57.345 -0.685 0.000 1.264 342 W CB -0.852 28.087 29.460 -0.869 0.000 1.142 342 W HN 0.223 nan 8.180 nan 0.000 0.512 343 M N -0.513 118.804 119.600 -0.472 0.000 2.156 343 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 343 M C 2.299 178.033 176.300 -0.945 0.000 1.067 343 M CA 1.430 56.191 55.300 -0.898 0.000 1.131 343 M CB -0.675 30.876 32.600 -1.748 0.000 1.368 343 M HN -0.187 nan 8.290 nan 0.000 0.416 344 R N 0.007 120.110 120.500 -0.660 0.000 2.094 344 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 344 R C 1.975 178.186 176.300 -0.147 0.000 1.137 344 R CA 1.804 57.808 56.100 -0.160 0.000 0.943 344 R CB -0.584 29.718 30.300 0.004 0.000 0.850 344 R HN 0.361 nan 8.270 nan 0.000 0.433 345 L N -0.461 120.662 121.223 -0.167 0.000 2.093 345 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 345 L C 2.717 179.518 176.870 -0.115 0.000 1.085 345 L CA 0.874 55.650 54.840 -0.106 0.000 0.755 345 L CB -0.307 41.708 42.059 -0.074 0.000 0.904 345 L HN 0.402 nan 8.230 nan 0.000 0.435 346 C N -0.503 118.696 119.300 -0.169 0.000 2.425 346 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 346 C C 2.894 177.685 174.990 -0.332 0.000 1.280 346 C CA 1.716 60.631 59.018 -0.173 0.000 1.744 346 C CB -0.768 26.913 27.740 -0.098 0.000 1.989 346 C HN 0.702 nan 8.230 nan 0.000 0.491 347 T N -3.114 111.205 114.554 -0.391 0.000 3.038 347 T HA 0.053 4.403 4.350 -0.000 0.000 0.244 347 T C 1.049 175.626 174.700 -0.205 0.000 1.016 347 T CA 1.025 62.808 62.100 -0.529 0.000 1.098 347 T CB -0.169 68.337 68.868 -0.602 0.000 0.954 347 T HN 0.467 nan 8.240 nan 0.000 0.469 348 S N 0.582 116.230 115.700 -0.088 0.000 2.977 348 S HA 0.719 5.188 4.470 -0.000 0.000 0.250 348 S C 0.441 175.038 174.600 -0.005 0.000 1.005 348 S CA -0.421 57.776 58.200 -0.005 0.000 1.081 348 S CB -0.100 63.140 63.200 0.068 0.000 1.018 348 S HN 0.722 nan 8.310 nan 0.000 0.539 349 A N 2.215 125.019 122.820 -0.027 0.000 2.520 349 A HA 0.522 4.842 4.320 -0.000 0.000 0.235 349 A C 0.749 178.332 177.584 -0.002 0.000 1.065 349 A CA 0.377 52.405 52.037 -0.015 0.000 0.764 349 A CB -0.150 18.840 19.000 -0.016 0.000 1.002 349 A HN 0.798 nan 8.150 nan 0.000 0.502 350 T N -0.143 114.412 114.554 0.001 0.000 2.908 350 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 350 T C 0.579 175.282 174.700 0.006 0.000 1.034 350 T CA -0.549 61.555 62.100 0.005 0.000 1.010 350 T CB 1.593 70.464 68.868 0.005 0.000 1.068 350 T HN 0.520 nan 8.240 nan 0.000 0.481 351 E N 1.104 121.308 120.200 0.008 0.000 2.086 351 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 351 E C 2.241 178.845 176.600 0.007 0.000 1.012 351 E CA 1.886 58.291 56.400 0.009 0.000 0.812 351 E CB -0.454 29.252 29.700 0.010 0.000 0.743 351 E HN 0.686 nan 8.360 nan 0.000 0.453 352 S N 0.066 115.769 115.700 0.004 0.000 2.343 352 S HA -0.221 4.249 4.470 -0.000 0.000 0.219 352 S C 1.875 176.475 174.600 -0.001 0.000 1.033 352 S CA 1.712 59.913 58.200 0.001 0.000 1.014 352 S CB -0.417 62.782 63.200 -0.001 0.000 0.915 352 S HN 0.489 nan 8.310 nan 0.000 0.435 353 E N 0.278 120.478 120.200 -0.001 0.000 2.160 353 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 353 E C 1.908 178.508 176.600 0.001 0.000 0.991 353 E CA 1.541 57.939 56.400 -0.003 0.000 0.810 353 E CB -0.446 29.251 29.700 -0.005 0.000 0.742 353 E HN 0.457 nan 8.360 nan 0.000 0.466 354 V N 1.391 121.308 119.914 0.005 0.000 2.453 354 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 354 V C 2.391 178.492 176.094 0.011 0.000 1.048 354 V CA 1.457 63.763 62.300 0.011 0.000 1.049 354 V CB -0.394 31.438 31.823 0.016 0.000 0.672 354 V HN 0.291 nan 8.190 nan 0.000 0.457 355 L N 0.182 121.409 121.223 0.007 0.000 2.093 355 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 355 L C 2.662 179.529 176.870 -0.005 0.000 1.085 355 L CA 1.884 56.726 54.840 0.004 0.000 0.755 355 L CB -0.369 41.691 42.059 0.001 0.000 0.904 355 L HN 0.200 nan 8.230 nan 0.000 0.435 356 R N -0.380 120.115 120.500 -0.008 0.000 2.073 356 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 356 R C 2.183 178.475 176.300 -0.013 0.000 1.134 356 R CA 1.604 57.695 56.100 -0.015 0.000 0.952 356 R CB -0.849 29.443 30.300 -0.014 0.000 0.850 356 R HN 0.521 nan 8.270 nan 0.000 0.433 357 G N 1.028 109.825 108.800 -0.004 0.000 2.442 357 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 357 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 357 G C 1.240 176.144 174.900 0.007 0.000 1.141 357 G CA 0.801 45.903 45.100 0.003 0.000 0.763 357 G HN 0.327 nan 8.290 nan 0.000 0.554 358 K N 0.275 120.681 120.400 0.010 0.000 2.057 358 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 358 K C 2.355 178.955 176.600 -0.000 0.000 1.050 358 K CA 1.088 57.386 56.287 0.018 0.000 0.935 358 K CB -0.191 32.324 32.500 0.025 0.000 0.715 358 K HN 0.164 nan 8.250 nan 0.000 0.439 359 N N 1.323 120.009 118.700 -0.022 0.000 2.142 359 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 359 N C 1.983 177.464 175.510 -0.048 0.000 1.023 359 N CA 0.985 54.003 53.050 -0.054 0.000 0.852 359 N CB -0.320 38.130 38.487 -0.062 0.000 0.998 359 N HN 0.106 nan 8.380 nan 0.000 0.424 360 L N 0.250 121.455 121.223 -0.030 0.000 2.079 360 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 360 L C 2.236 179.100 176.870 -0.010 0.000 1.081 360 L CA 0.670 55.496 54.840 -0.023 0.000 0.752 360 L CB -0.370 41.675 42.059 -0.023 0.000 0.896 360 L HN 0.106 nan 8.230 nan 0.000 0.433 361 L N -0.326 120.894 121.223 -0.005 0.000 2.027 361 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 361 L C 2.739 179.609 176.870 0.001 0.000 1.074 361 L CA 1.601 56.440 54.840 -0.003 0.000 0.745 361 L CB -0.376 41.687 42.059 0.006 0.000 0.898 361 L HN 0.061 nan 8.230 nan 0.000 0.433 362 R N -0.677 119.829 120.500 0.011 0.000 2.083 362 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 362 R C 2.156 178.468 176.300 0.021 0.000 1.137 362 R CA 1.680 57.802 56.100 0.037 0.000 0.951 362 R CB -0.573 29.713 30.300 -0.024 0.000 0.851 362 R HN 0.452 nan 8.270 nan 0.000 0.434 363 N N 0.286 118.974 118.700 -0.020 0.000 2.142 363 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 363 N C 1.730 177.248 175.510 0.013 0.000 1.023 363 N CA 1.389 54.432 53.050 -0.013 0.000 0.852 363 N CB -0.125 38.343 38.487 -0.031 0.000 0.998 363 N HN 0.227 nan 8.380 nan 0.000 0.424 364 A N 1.338 124.165 122.820 0.012 0.000 1.908 364 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 364 A C 2.281 179.883 177.584 0.031 0.000 1.181 364 A CA 1.052 53.100 52.037 0.020 0.000 0.627 364 A CB -0.740 18.264 19.000 0.007 0.000 0.818 364 A HN 0.276 nan 8.150 nan 0.000 0.445 365 L N -0.378 120.849 121.223 0.006 0.000 2.056 365 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 365 L C 2.332 179.230 176.870 0.047 0.000 1.078 365 L CA 1.741 56.578 54.840 -0.005 0.000 0.749 365 L CB -0.233 41.782 42.059 -0.074 0.000 0.901 365 L HN 0.146 nan 8.230 nan 0.000 0.433 366 V N -1.557 118.395 119.914 0.062 0.000 2.379 366 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 366 V C 2.625 178.747 176.094 0.047 0.000 1.044 366 V CA 1.703 64.045 62.300 0.069 0.000 1.036 366 V CB -0.344 31.543 31.823 0.107 0.000 0.664 366 V HN 0.468 nan 8.190 nan 0.000 0.453 367 S N -1.106 114.623 115.700 0.049 0.000 2.399 367 S HA -0.252 4.218 4.470 -0.000 0.000 0.231 367 S C 2.028 176.662 174.600 0.056 0.000 1.022 367 S CA 1.836 60.061 58.200 0.042 0.000 0.983 367 S CB -0.366 62.857 63.200 0.038 0.000 0.803 367 S HN 0.810 nan 8.310 nan 0.000 0.480 368 H N 1.181 120.242 119.070 -0.015 0.000 2.357 368 H HA 0.128 4.684 4.556 -0.000 0.000 0.301 368 H C 0.677 175.993 175.328 -0.020 0.000 1.082 368 H CA 1.246 57.281 56.048 -0.022 0.000 1.342 368 H CB -0.253 29.488 29.762 -0.035 0.000 1.389 368 H HN 0.284 nan 8.280 nan 0.000 0.511 369 L N 1.644 122.771 121.223 -0.160 0.000 2.672 369 L HA 0.136 4.476 4.340 -0.000 0.000 0.238 369 L C -0.314 176.487 176.870 -0.116 0.000 1.392 369 L CA 0.021 54.748 54.840 -0.188 0.000 1.238 369 L CB -0.149 41.862 42.059 -0.080 0.000 1.548 369 L HN 0.212 nan 8.230 nan 0.000 0.423 370 D N 1.960 122.281 120.400 -0.131 0.000 2.461 370 D HA 0.499 5.139 4.640 -0.000 0.000 0.240 370 D C 0.399 176.658 176.300 -0.067 0.000 1.094 370 D CA 0.377 54.335 54.000 -0.070 0.000 0.868 370 D CB 1.926 42.701 40.800 -0.041 0.000 1.062 370 D HN 0.438 nan 8.370 nan 0.000 0.530 371 G N 1.824 110.595 108.800 -0.049 0.000 2.707 371 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 371 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 371 G C 1.067 175.943 174.900 -0.041 0.000 1.315 371 G CA -0.023 45.057 45.100 -0.033 0.000 0.832 371 G HN 0.363 nan 8.290 nan 0.000 0.573 372 T N -2.914 111.632 114.554 -0.013 0.000 2.788 372 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 372 T C 2.323 177.017 174.700 -0.010 0.000 1.044 372 T CA 2.872 64.971 62.100 -0.003 0.000 1.139 372 T CB -0.569 68.317 68.868 0.030 0.000 0.867 372 T HN 0.919 nan 8.240 nan 0.000 0.454 373 T N 2.861 117.411 114.554 -0.005 0.000 2.737 373 T HA 0.028 4.377 4.350 -0.000 0.000 0.265 373 T C -0.405 174.240 174.700 -0.093 0.000 1.038 373 T CA 1.393 63.479 62.100 -0.023 0.000 1.144 373 T CB -1.235 67.650 68.868 0.029 0.000 0.866 373 T HN 0.401 nan 8.240 nan 0.000 0.434 374 P HA 0.001 nan 4.420 nan 0.000 0.216 374 P C 1.628 178.799 177.300 -0.215 0.000 1.153 374 P CA 0.567 63.522 63.100 -0.241 0.000 0.848 374 P CB -0.161 31.293 31.700 -0.410 0.000 0.787 375 V N -0.638 119.179 119.914 -0.163 0.000 2.358 375 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 375 V C 2.614 178.614 176.094 -0.156 0.000 1.047 375 V CA 1.908 64.129 62.300 -0.132 0.000 1.035 375 V CB -1.396 30.374 31.823 -0.087 0.000 0.658 375 V HN 0.264 nan 8.190 nan 0.000 0.452 376 C N 0.041 119.254 119.300 -0.144 0.000 2.425 376 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 376 C C 2.773 177.468 174.990 -0.493 0.000 1.280 376 C CA 1.641 60.541 59.018 -0.197 0.000 1.744 376 C CB -0.891 26.830 27.740 -0.031 0.000 1.989 376 C HN 0.690 nan 8.230 nan 0.000 0.491 377 E N -0.003 119.981 120.200 -0.361 0.000 2.106 377 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 377 E C 1.615 177.933 176.600 -0.471 0.000 0.984 377 E CA 1.757 57.913 56.400 -0.407 0.000 0.806 377 E CB -0.345 29.366 29.700 0.017 0.000 0.750 377 E HN 0.715 nan 8.360 nan 0.000 0.458 378 D N -0.145 120.091 120.400 -0.272 0.000 2.183 378 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 378 D C 1.961 178.119 176.300 -0.238 0.000 0.969 378 D CA 0.725 54.622 54.000 -0.171 0.000 0.842 378 D CB 0.032 40.797 40.800 -0.058 0.000 0.957 378 D HN 0.208 nan 8.370 nan 0.000 0.484 379 I N -0.113 120.265 120.570 -0.320 0.000 2.202 379 I HA -0.058 4.111 4.170 -0.000 0.000 0.242 379 I C 2.508 178.369 176.117 -0.426 0.000 1.091 379 I CA 1.233 62.357 61.300 -0.293 0.000 1.368 379 I CB -0.493 37.367 38.000 -0.234 0.000 1.058 379 I HN 0.093 nan 8.210 nan 0.000 0.410 380 G N 0.343 108.656 108.800 -0.812 0.000 2.421 380 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 380 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 380 G C 1.869 176.323 174.900 -0.742 0.000 1.171 380 G CA 0.371 44.886 45.100 -0.975 0.000 0.775 380 G HN 0.158 nan 8.290 nan 0.000 0.543 381 R N 0.312 120.324 120.500 -0.813 0.000 2.066 381 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 381 R C 2.972 178.963 176.300 -0.514 0.000 1.131 381 R CA 1.383 57.131 56.100 -0.586 0.000 0.955 381 R CB -0.501 29.533 30.300 -0.442 0.000 0.851 381 R HN 0.348 nan 8.270 nan 0.000 0.432 382 S N 1.159 116.679 115.700 -0.300 0.000 2.382 382 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 382 S C 1.851 176.404 174.600 -0.080 0.000 1.027 382 S CA 0.617 58.786 58.200 -0.052 0.000 0.991 382 S CB -0.079 63.226 63.200 0.176 0.000 0.823 382 S HN 0.200 nan 8.310 nan 0.000 0.469 383 L N 1.052 122.190 121.223 -0.142 0.000 2.201 383 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 383 L C 1.953 178.754 176.870 -0.115 0.000 1.105 383 L CA 1.337 56.116 54.840 -0.102 0.000 0.775 383 L CB -0.973 41.024 42.059 -0.103 0.000 0.913 383 L HN 0.373 nan 8.230 nan 0.000 0.440 384 L N -0.968 120.140 121.223 -0.192 0.000 2.162 384 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 384 L C 2.414 179.155 176.870 -0.215 0.000 1.086 384 L CA 1.535 56.280 54.840 -0.158 0.000 0.778 384 L CB -0.441 41.534 42.059 -0.141 0.000 0.928 384 L HN 0.358 nan 8.230 nan 0.000 0.446 385 T N -4.769 109.510 114.554 -0.459 0.000 3.039 385 T HA -0.015 4.335 4.350 -0.000 0.000 0.250 385 T C 1.362 175.753 174.700 -0.516 0.000 1.052 385 T CA 0.385 62.072 62.100 -0.688 0.000 1.125 385 T CB -0.157 67.769 68.868 -1.570 0.000 0.908 385 T HN 0.143 nan 8.240 nan 0.000 0.473 386 Y N 1.047 121.289 120.300 -0.095 0.000 2.444 386 Y HA 0.547 5.097 4.550 -0.000 0.000 0.252 386 Y C 2.268 178.147 175.900 -0.035 0.000 1.091 386 Y CA -0.476 57.611 58.100 -0.023 0.000 1.276 386 Y CB 0.112 38.568 38.460 -0.007 0.000 1.170 386 Y HN 0.375 nan 8.280 nan 0.000 0.517 387 G N 0.524 109.361 108.800 0.062 0.000 2.320 387 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 387 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 387 G C 0.433 175.344 174.900 0.018 0.000 1.033 387 G CA 0.490 45.606 45.100 0.028 0.000 0.620 387 G HN 0.401 nan 8.290 nan 0.000 0.517 388 R N -0.866 119.656 120.500 0.038 0.000 2.960 388 R HA 0.856 5.195 4.340 -0.000 0.000 0.249 388 R C -0.168 176.137 176.300 0.008 0.000 1.192 388 R CA -1.059 55.038 56.100 -0.004 0.000 1.035 388 R CB 0.576 30.852 30.300 -0.039 0.000 1.234 388 R HN 0.224 nan 8.270 nan 0.000 0.493 389 R N 0.809 121.289 120.500 -0.033 0.000 2.207 389 R HA 0.359 4.699 4.340 -0.000 0.000 0.334 389 R C -0.814 175.433 176.300 -0.088 0.000 1.013 389 R CA -0.174 55.911 56.100 -0.026 0.000 0.858 389 R CB 0.292 30.568 30.300 -0.039 0.000 1.094 389 R HN 0.655 nan 8.270 nan 0.000 0.457 390 I N 8.199 128.686 120.570 -0.138 0.000 2.421 390 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 390 I C -1.761 174.201 176.117 -0.259 0.000 1.089 390 I CA -1.932 59.126 61.300 -0.403 0.000 1.354 390 I CB 0.996 38.392 38.000 -1.006 0.000 1.413 390 I HN 0.496 nan 8.210 nan 0.000 0.513 391 P HA 0.103 nan 4.420 nan 0.000 0.271 391 P C 0.648 177.936 177.300 -0.020 0.000 1.218 391 P CA -0.371 62.676 63.100 -0.088 0.000 0.780 391 P CB 0.780 32.416 31.700 -0.107 0.000 0.901 392 L N 2.075 123.368 121.223 0.117 0.000 2.081 392 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 392 L C 2.443 179.379 176.870 0.111 0.000 1.080 392 L CA 2.415 57.380 54.840 0.208 0.000 0.754 392 L CB -1.154 40.979 42.059 0.123 0.000 0.893 392 L HN 0.448 nan 8.230 nan 0.000 0.433 393 A N -0.834 121.985 122.820 -0.002 0.000 1.940 393 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 393 A C 2.349 179.910 177.584 -0.037 0.000 1.176 393 A CA 2.028 54.038 52.037 -0.045 0.000 0.631 393 A CB -0.534 18.422 19.000 -0.073 0.000 0.814 393 A HN 0.508 nan 8.150 nan 0.000 0.446 394 E N -1.344 118.798 120.200 -0.097 0.000 2.072 394 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 394 E C 1.835 178.360 176.600 -0.125 0.000 0.985 394 E CA 0.976 57.271 56.400 -0.175 0.000 0.801 394 E CB -0.197 29.304 29.700 -0.331 0.000 0.750 394 E HN 0.826 nan 8.360 nan 0.000 0.452 395 W N 1.074 122.350 121.300 -0.040 0.000 2.335 395 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 395 W C 2.455 178.983 176.519 0.014 0.000 1.213 395 W CA 0.860 58.194 57.345 -0.018 0.000 1.274 395 W CB -0.149 29.305 29.460 -0.009 0.000 1.148 395 W HN 0.198 nan 8.180 nan 0.000 0.498 396 E N 0.472 120.823 120.200 0.252 0.000 2.058 396 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 396 E C 2.176 178.854 176.600 0.129 0.000 0.997 396 E CA 2.115 58.627 56.400 0.187 0.000 0.801 396 E CB -0.897 28.880 29.700 0.129 0.000 0.746 396 E HN 0.001 nan 8.360 nan 0.000 0.450 397 S N -0.493 115.250 115.700 0.071 0.000 2.365 397 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 397 S C 2.144 176.775 174.600 0.052 0.000 1.039 397 S CA 1.669 59.892 58.200 0.037 0.000 1.033 397 S CB -0.322 62.872 63.200 -0.010 0.000 0.887 397 S HN 0.331 nan 8.310 nan 0.000 0.447 398 R N -0.330 120.211 120.500 0.068 0.000 2.148 398 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 398 R C 2.138 178.514 176.300 0.127 0.000 1.088 398 R CA 1.085 57.239 56.100 0.090 0.000 0.985 398 R CB -0.200 30.158 30.300 0.096 0.000 0.880 398 R HN 0.490 nan 8.270 nan 0.000 0.451 399 I N 0.036 120.696 120.570 0.151 0.000 2.193 399 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 399 I C 2.424 178.600 176.117 0.098 0.000 1.084 399 I CA 1.161 62.540 61.300 0.131 0.000 1.365 399 I CB -0.302 37.783 38.000 0.143 0.000 1.064 399 I HN 0.149 nan 8.210 nan 0.000 0.410 400 A N 0.074 122.952 122.820 0.097 0.000 2.032 400 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 400 A C 2.196 179.816 177.584 0.060 0.000 1.165 400 A CA 2.002 54.086 52.037 0.078 0.000 0.645 400 A CB -0.711 18.337 19.000 0.079 0.000 0.807 400 A HN 0.476 nan 8.150 nan 0.000 0.453 401 E N -0.579 119.656 120.200 0.060 0.000 2.268 401 E HA -0.039 4.310 4.350 -0.000 0.000 0.195 401 E C -0.213 176.417 176.600 0.050 0.000 0.995 401 E CA 0.480 56.910 56.400 0.050 0.000 0.836 401 E CB -0.023 29.707 29.700 0.050 0.000 0.763 401 E HN 0.350 nan 8.360 nan 0.000 0.491 402 V N 3.557 123.505 119.914 0.056 0.000 2.338 402 V HA 0.006 4.126 4.120 -0.000 0.000 0.255 402 V C 0.276 176.395 176.094 0.043 0.000 1.082 402 V CA -0.305 62.027 62.300 0.053 0.000 0.951 402 V CB 0.016 31.876 31.823 0.061 0.000 1.102 402 V HN 0.199 nan 8.190 nan 0.000 0.489 403 D N 4.819 125.242 120.400 0.037 0.000 2.478 403 D HA 0.329 4.969 4.640 -0.000 0.000 0.269 403 D C 1.313 177.629 176.300 0.027 0.000 1.232 403 D CA 0.060 54.078 54.000 0.030 0.000 1.059 403 D CB 1.990 42.806 40.800 0.027 0.000 1.104 403 D HN 0.293 nan 8.370 nan 0.000 0.566 404 A N 0.299 123.132 122.820 0.021 0.000 1.902 404 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 404 A C 2.376 179.970 177.584 0.016 0.000 1.181 404 A CA 1.671 53.718 52.037 0.016 0.000 0.623 404 A CB -0.675 18.332 19.000 0.012 0.000 0.818 404 A HN 0.682 nan 8.150 nan 0.000 0.443 405 R N -0.367 120.145 120.500 0.019 0.000 2.091 405 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 405 R C 2.009 178.323 176.300 0.024 0.000 1.136 405 R CA 1.819 57.931 56.100 0.020 0.000 0.959 405 R CB -0.443 29.870 30.300 0.022 0.000 0.856 405 R HN 0.388 nan 8.270 nan 0.000 0.437 406 V N 0.040 119.973 119.914 0.032 0.000 2.261 406 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 406 V C 2.420 178.542 176.094 0.046 0.000 1.047 406 V CA 1.748 64.073 62.300 0.043 0.000 1.015 406 V CB -0.520 31.333 31.823 0.049 0.000 0.642 406 V HN 0.153 nan 8.190 nan 0.000 0.446 407 V N 1.636 121.574 119.914 0.040 0.000 2.255 407 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 407 V C 2.759 178.875 176.094 0.038 0.000 1.051 407 V CA 2.719 65.045 62.300 0.044 0.000 1.018 407 V CB -0.952 30.892 31.823 0.034 0.000 0.641 407 V HN 0.684 nan 8.190 nan 0.000 0.445 408 R N 0.185 120.691 120.500 0.010 0.000 2.148 408 R HA -0.155 4.185 4.340 -0.000 0.000 0.227 408 R C 1.974 178.263 176.300 -0.018 0.000 1.103 408 R CA 1.807 57.894 56.100 -0.023 0.000 0.983 408 R CB -0.448 29.814 30.300 -0.063 0.000 0.874 408 R HN 0.532 nan 8.270 nan 0.000 0.451 409 E N 1.018 121.222 120.200 0.007 0.000 2.046 409 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 409 E C 2.067 178.684 176.600 0.028 0.000 0.982 409 E CA 1.217 57.625 56.400 0.012 0.000 0.800 409 E CB 0.172 29.886 29.700 0.022 0.000 0.756 409 E HN 0.095 nan 8.360 nan 0.000 0.449 410 V N 0.333 120.288 119.914 0.067 0.000 2.358 410 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 410 V C 2.343 178.548 176.094 0.185 0.000 1.047 410 V CA 1.342 63.721 62.300 0.132 0.000 1.035 410 V CB -0.334 31.573 31.823 0.139 0.000 0.658 410 V HN 0.503 nan 8.190 nan 0.000 0.452 411 C N -0.345 119.045 119.300 0.150 0.000 2.429 411 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 411 C C 3.178 178.279 174.990 0.185 0.000 1.262 411 C CA 1.572 60.727 59.018 0.227 0.000 1.733 411 C CB -1.013 26.843 27.740 0.195 0.000 2.010 411 C HN 0.600 nan 8.230 nan 0.000 0.483 412 S N 0.164 115.914 115.700 0.082 0.000 2.356 412 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 412 S C 1.863 176.466 174.600 0.006 0.000 1.032 412 S CA 1.610 59.849 58.200 0.064 0.000 1.005 412 S CB -0.358 62.826 63.200 -0.027 0.000 0.867 412 S HN 0.674 nan 8.310 nan 0.000 0.449 413 K N -0.244 120.091 120.400 -0.109 0.000 2.089 413 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 413 K C 1.492 177.740 176.600 -0.587 0.000 1.048 413 K CA 1.788 57.855 56.287 -0.368 0.000 0.926 413 K CB -0.151 32.036 32.500 -0.521 0.000 0.714 413 K HN 0.463 nan 8.250 nan 0.000 0.448 414 Y N -2.443 117.737 120.300 -0.199 0.000 2.539 414 Y HA 0.132 4.682 4.550 -0.000 0.000 0.284 414 Y C 1.655 177.287 175.900 -0.446 0.000 1.134 414 Y CA 0.084 57.951 58.100 -0.387 0.000 1.251 414 Y CB 0.020 38.138 38.460 -0.569 0.000 1.260 414 Y HN -0.072 nan 8.280 nan 0.000 0.528 415 F N -1.481 118.404 119.950 -0.108 0.000 2.188 415 F HA 0.037 4.564 4.527 -0.000 0.000 0.289 415 F C 0.718 176.431 175.800 -0.146 0.000 1.082 415 F CA -0.239 57.610 58.000 -0.252 0.000 1.282 415 F CB -0.870 37.913 39.000 -0.361 0.000 1.060 415 F HN -0.156 nan 8.300 nan 0.000 0.493 416 Y N 2.427 122.759 120.300 0.052 0.000 2.729 416 Y HA 0.028 4.578 4.550 -0.000 0.000 0.331 416 Y C 0.663 176.596 175.900 0.054 0.000 1.208 416 Y CA -0.246 57.876 58.100 0.036 0.000 1.521 416 Y CB -0.418 38.057 38.460 0.025 0.000 1.233 416 Y HN 0.244 nan 8.280 nan 0.000 0.539 417 D N 2.990 123.185 120.400 -0.342 0.000 2.697 417 D HA -0.220 4.419 4.640 -0.000 0.000 0.235 417 D C -1.140 175.150 176.300 -0.017 0.000 1.167 417 D CA 0.797 54.712 54.000 -0.143 0.000 0.656 417 D CB -0.354 40.390 40.800 -0.094 0.000 1.025 417 D HN 0.500 nan 8.370 nan 0.000 0.419 418 Q N -0.268 119.524 119.800 -0.012 0.000 2.399 418 Q HA 0.478 4.818 4.340 -0.000 0.000 0.276 418 Q C -0.361 175.678 176.000 0.064 0.000 1.098 418 Q CA -0.631 55.176 55.803 0.007 0.000 0.827 418 Q CB 1.907 30.611 28.738 -0.057 0.000 1.386 418 Q HN 0.285 nan 8.270 nan 0.000 0.443 419 C N 3.419 122.797 119.300 0.130 0.000 2.464 419 C HA 0.388 4.848 4.460 -0.000 0.000 0.370 419 C C -1.880 173.303 174.990 0.322 0.000 1.267 419 C CA -0.954 58.211 59.018 0.244 0.000 1.781 419 C CB -0.560 27.351 27.740 0.286 0.000 2.431 419 C HN 0.478 nan 8.230 nan 0.000 0.556 420 P HA 0.406 nan 4.420 nan 0.000 0.279 420 P C -0.794 176.725 177.300 0.366 0.000 1.252 420 P CA -0.156 63.128 63.100 0.307 0.000 0.811 420 P CB 0.678 32.492 31.700 0.190 0.000 1.035 421 A N 1.897 124.895 122.820 0.296 0.000 2.260 421 A HA 0.533 4.853 4.320 -0.000 0.000 0.308 421 A C -0.547 177.124 177.584 0.145 0.000 1.254 421 A CA -0.474 51.597 52.037 0.056 0.000 0.874 421 A CB 0.083 18.950 19.000 -0.221 0.000 1.153 421 A HN 0.338 nan 8.150 nan 0.000 0.527 422 V N 2.074 122.081 119.914 0.155 0.000 2.409 422 V HA 0.683 4.802 4.120 -0.000 0.000 0.291 422 V C 0.297 176.450 176.094 0.098 0.000 1.020 422 V CA -0.267 62.127 62.300 0.157 0.000 0.848 422 V CB 1.398 33.352 31.823 0.217 0.000 0.990 422 V HN 1.145 nan 8.190 nan 0.000 0.430 423 A N 3.593 126.462 122.820 0.082 0.000 2.319 423 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 423 A C 0.100 177.760 177.584 0.127 0.000 1.152 423 A CA -0.192 51.907 52.037 0.103 0.000 0.783 423 A CB 1.423 20.484 19.000 0.101 0.000 1.184 423 A HN 1.085 nan 8.150 nan 0.000 0.474 424 G N 0.670 109.581 108.800 0.184 0.000 2.566 424 G HA2 0.645 4.605 3.960 -0.000 0.000 0.311 424 G HA3 0.645 4.605 3.960 -0.000 0.000 0.311 424 G C -1.642 173.484 174.900 0.377 0.000 1.322 424 G CA -0.373 44.854 45.100 0.212 0.000 0.969 424 G HN 0.672 nan 8.290 nan 0.000 0.490 425 F N 1.397 121.433 119.950 0.144 0.000 2.596 425 F HA 0.756 5.283 4.527 -0.000 0.000 0.311 425 F C 0.484 176.320 175.800 0.060 0.000 1.116 425 F CA 0.129 58.197 58.000 0.112 0.000 0.957 425 F CB 1.805 40.848 39.000 0.073 0.000 1.250 425 F HN 1.463 nan 8.300 nan 0.000 0.444 426 G N 5.244 113.913 108.800 -0.218 0.000 2.445 426 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.212 426 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.212 426 G C -2.942 171.914 174.900 -0.075 0.000 1.217 426 G CA -0.503 44.402 45.100 -0.325 0.000 1.002 426 G HN 0.537 nan 8.290 nan 0.000 0.574 427 P HA 0.324 nan 4.420 nan 0.000 0.252 427 P C 0.712 178.062 177.300 0.085 0.000 1.727 427 P CA 0.234 63.347 63.100 0.022 0.000 1.134 427 P CB -1.003 30.707 31.700 0.017 0.000 1.876 428 I N -1.593 119.031 120.570 0.089 0.000 3.889 428 I HA 0.290 4.459 4.170 -0.000 0.000 0.332 428 I C 1.466 177.645 176.117 0.102 0.000 1.493 428 I CA -0.364 61.001 61.300 0.108 0.000 1.158 428 I CB -0.113 37.963 38.000 0.126 0.000 1.117 428 I HN 0.020 nan 8.210 nan 0.000 0.411 429 E N 1.619 121.877 120.200 0.096 0.000 2.118 429 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 429 E C 1.933 178.580 176.600 0.078 0.000 0.992 429 E CA 1.316 57.767 56.400 0.084 0.000 0.804 429 E CB 0.092 29.842 29.700 0.084 0.000 0.741 429 E HN 0.698 nan 8.360 nan 0.000 0.458 430 Q N 0.252 120.102 119.800 0.085 0.000 2.403 430 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 430 Q C 0.020 176.063 176.000 0.070 0.000 0.932 430 Q CA -0.302 55.538 55.803 0.062 0.000 0.945 430 Q CB 0.220 28.982 28.738 0.039 0.000 1.045 430 Q HN 0.170 nan 8.270 nan 0.000 0.511 431 L N 2.484 123.762 121.223 0.091 0.000 2.462 431 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 431 L C -2.308 174.613 176.870 0.085 0.000 1.166 431 L CA -1.166 53.736 54.840 0.103 0.000 0.880 431 L CB 0.391 42.518 42.059 0.112 0.000 1.142 431 L HN -0.111 nan 8.230 nan 0.000 0.473 432 P HA -0.004 nan 4.420 nan 0.000 0.266 432 P C -1.165 176.176 177.300 0.068 0.000 1.193 432 P CA -0.076 63.058 63.100 0.057 0.000 0.770 432 P CB 0.336 32.063 31.700 0.045 0.000 0.836 433 D N 0.731 121.168 120.400 0.062 0.000 2.443 433 D HA -0.086 4.553 4.640 -0.000 0.000 0.239 433 D C 0.943 177.301 176.300 0.096 0.000 1.136 433 D CA 0.099 54.151 54.000 0.087 0.000 0.879 433 D CB 0.264 41.108 40.800 0.073 0.000 1.195 433 D HN 0.373 nan 8.370 nan 0.000 0.443 434 Y N 3.637 123.965 120.300 0.046 0.000 2.139 434 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 434 Y C 1.835 177.770 175.900 0.060 0.000 1.179 434 Y CA 1.891 60.022 58.100 0.052 0.000 1.161 434 Y CB -0.163 38.320 38.460 0.038 0.000 0.970 434 Y HN 0.523 nan 8.280 nan 0.000 0.511 435 N N 0.024 118.816 118.700 0.154 0.000 2.149 435 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 435 N C 1.836 177.353 175.510 0.013 0.000 1.019 435 N CA 1.369 54.480 53.050 0.103 0.000 0.857 435 N CB -0.213 38.346 38.487 0.120 0.000 0.997 435 N HN 0.405 nan 8.380 nan 0.000 0.426 436 R N 0.594 121.091 120.500 -0.005 0.000 2.090 436 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 436 R C 2.320 178.582 176.300 -0.063 0.000 1.110 436 R CA 0.295 56.382 56.100 -0.022 0.000 0.973 436 R CB -0.574 29.724 30.300 -0.003 0.000 0.869 436 R HN 0.291 nan 8.270 nan 0.000 0.440 437 I N 0.616 121.118 120.570 -0.114 0.000 2.179 437 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 437 I C 2.657 178.667 176.117 -0.178 0.000 1.088 437 I CA 1.151 62.362 61.300 -0.148 0.000 1.357 437 I CB -0.209 37.660 38.000 -0.218 0.000 1.051 437 I HN -0.041 nan 8.210 nan 0.000 0.409 438 R N 0.489 120.823 120.500 -0.276 0.000 2.105 438 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 438 R C 2.409 178.715 176.300 0.011 0.000 1.135 438 R CA 1.393 57.416 56.100 -0.129 0.000 0.967 438 R CB -0.945 29.325 30.300 -0.049 0.000 0.861 438 R HN 0.230 nan 8.270 nan 0.000 0.442 439 S N -0.901 114.775 115.700 -0.040 0.000 2.402 439 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 439 S C 1.635 175.956 174.600 -0.465 0.000 1.021 439 S CA 1.128 59.202 58.200 -0.210 0.000 0.974 439 S CB -0.130 62.998 63.200 -0.120 0.000 0.800 439 S HN 0.614 nan 8.310 nan 0.000 0.484 440 G N 0.459 109.133 108.800 -0.210 0.000 2.776 440 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 440 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 440 G C 1.037 175.838 174.900 -0.164 0.000 1.145 440 G CA 0.215 45.225 45.100 -0.150 0.000 0.791 440 G HN 0.353 nan 8.290 nan 0.000 0.530 441 M N 0.174 119.685 119.600 -0.148 0.000 2.561 441 M HA 0.307 4.787 4.480 -0.000 0.000 0.238 441 M C 0.068 176.218 176.300 -0.250 0.000 1.131 441 M CA -0.215 55.020 55.300 -0.108 0.000 1.046 441 M CB -0.941 31.652 32.600 -0.010 0.000 1.532 441 M HN 0.350 nan 8.290 nan 0.000 0.497 442 F N -2.819 116.941 119.950 -0.316 0.000 2.626 442 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 442 F C -1.724 174.129 175.800 0.087 0.000 1.088 442 F CA -1.757 55.982 58.000 -0.436 0.000 0.949 442 F CB 0.746 39.532 39.000 -0.357 0.000 1.322 442 F HN -0.181 nan 8.300 nan 0.000 0.461 443 W N 3.986 125.470 121.300 0.307 0.000 2.475 443 W HA 0.527 5.187 4.660 -0.000 0.000 0.317 443 W C 0.517 177.304 176.519 0.447 0.000 1.046 443 W CA -1.686 55.828 57.345 0.280 0.000 1.215 443 W CB 1.793 31.433 29.460 0.300 0.000 1.335 443 W HN 0.657 nan 8.180 nan 0.000 0.471 444 L N 3.378 124.893 121.223 0.486 0.000 2.201 444 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 444 L C 2.644 179.673 176.870 0.264 0.000 1.105 444 L CA 1.257 56.321 54.840 0.372 0.000 0.775 444 L CB -0.436 41.767 42.059 0.241 0.000 0.913 444 L HN 0.405 nan 8.230 nan 0.000 0.440 445 R N -0.199 120.431 120.500 0.215 0.000 2.115 445 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 445 R C 1.241 177.700 176.300 0.265 0.000 1.100 445 R CA 0.480 56.665 56.100 0.142 0.000 0.980 445 R CB -0.522 29.759 30.300 -0.031 0.000 0.875 445 R HN 0.123 nan 8.270 nan 0.000 0.445 446 F N 0.000 120.104 119.950 0.257 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.134 58.000 0.224 0.000 1.383 446 F CB 0.000 39.180 39.000 0.300 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574